smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc2nc(-c3ccc(Cl)c(Cl)c3)oc(=O)c2c1 395189 RPCPVMVSSGLOIZ-UHFFFAOYSA-N 306.148 4.470 0 50 DIAA Cc1ccc(COc2cccc(CNCc3cccnc3)c2)cc1 4999708 XFABEDDFKLFYQJ-UHFFFAOYSA-N 318.420 4.259 0 50 DIAA Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)c(C)c1 6272029 IBQLKKBLBXJSGU-UHFFFAOYSA-N 309.394 4.074 0 50 DIAA Brc1ccc(-c2noc(/C=C/c3ccccc3)n2)o1 6701263 DMXFGCDFBPKJQO-RMKNXTFCSA-N 317.142 4.263 0 50 DIAA O=C(C[C@H](c1ccccc1)c1ccc(Cl)cc1)N1CCCO1 12574069 FBQGGYPXABOQCB-QGZVFWFLSA-N 315.800 4.026 0 50 DIAA CC(=O)c1ccc(F)cc1-c1ccc(-c2csc(N)n2)cc1 32565298 JWQBNGSNFIOWBD-UHFFFAOYSA-N 312.369 4.401 0 50 DIAA COC(=O)N(C)c1ccc(NC2CC(c3ccccc3)C2)cc1 126355073 OGJKRWWSDARFAO-UHFFFAOYSA-N 310.397 4.247 0 50 DIAA CC(C)c1ccccc1NC(=O)N(C)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 133353416 XDKXDOHXVCUJDD-OIISXLGYSA-N 316.445 4.087 0 50 DIAA CC1(C)C[C@@H](NCc2ccc(Oc3ccccc3)o2)CCO1 161736011 KUOLKNMYSIGDOI-AWEZNQCLSA-N 301.386 4.119 0 50 DIAA C[C@H](N[C@H]1CCO[C@@H]1c1ccc(Cl)cc1)c1cccc(O)c1 194942974 NJCBQNXXHWYMBU-UYHISHBKSA-N 317.816 4.226 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc2ncccc2c1Br 216472283 NDSMGXYVEQETDA-UHFFFAOYSA-N 323.190 4.344 0 50 DIAA CC(C)(C)[C@H](N[C@@H]1CCN2CCC[C@H]2C1)c1ccc(F)cc1 242106279 WIJOYLPNTPBLHK-FGTMMUONSA-N 304.453 4.129 0 50 DIAA CCn1ccnc1[C@@H]1CCCCN1C(=O)c1coc2ccccc12 242302358 YRTDKYXIJWNMJI-INIZCTEOSA-N 323.396 4.017 0 50 DIAA CC(C)c1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)no1 266339064 BCCJSHIVXRSNRS-CQSZACIVSA-N 317.364 4.306 0 50 DIAA Cc1ccc([C@H](C)NC[C@@H](CO)Cc2ccccc2C)c(C)c1 2325841960 KZDSBDANOBXRSP-OALUTQOASA-N 311.469 4.114 0 50 DIAA C[C@@H]1C[C@H](CCNC(=O)NC[C@@H]2CC3CC2C3)CC(C)(C)C1 2325879770 HKHJFCHTYUFVOA-CWHQUEMWSA-N 306.494 4.184 0 50 DIAA Cc1ccc(NC[C@@H](O)Cn2c(C)c(C)c3ccccc32)cc1 96644 ZRHISOPADIYMBV-GOSISDBHSA-N 308.425 4.040 0 50 DIAA COCc1nc2ccccc2n1Cc1cccc2ccccc12 246939 MLVWPJQFJRDBAE-UHFFFAOYSA-N 302.377 4.384 0 50 DIAA CC1CCN(CCCCOc2ccccc2OC(C)C)CC1 2953174 MGVKODWWBDYMNE-UHFFFAOYSA-N 305.462 4.365 0 50 DIAA CC(=O)c1ccccc1OCc1ccc(Br)cc1 4241249 RUXZKHRTPJWTTB-UHFFFAOYSA-N 305.171 4.231 0 50 DIAA Cc1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)[C@H](C)O2 9189619 UINLGLZQNPOHPL-NSHDSACASA-N 319.763 4.102 0 50 DIAA O=C(CCCc1ccccc1)N1CCc2[nH]c3ccccc3c2C1 12297080 WFUVHONVLUDNQD-UHFFFAOYSA-N 318.420 4.076 0 50 DIAA biogenic O=C(c1csc(Cl)c1)N(c1ccccn1)C1CCCC1 188016717 IIKMHEOZHSWGQN-UHFFFAOYSA-N 306.818 4.386 0 50 DIAA CCOc1ccc(NC(=O)N2CCCC[C@H]2C(F)(F)F)cc1 238941669 WAVJAWOBBSXOFM-ZDUSSCGKSA-N 316.323 4.034 0 50 DIAA CC[C@H](NC(=O)c1c(F)ccc(C)c1Cl)c1ccccn1 534576021 RARLBDMXSUOLOG-LBPRGKRZSA-N 306.768 4.064 0 50 DIAA CC(C)c1cc(CN2CC[C@@H](c3ccccc3)CCC2=O)no1 2356142057 BOXJBDGURUJSBJ-INIZCTEOSA-N 312.413 4.094 0 50 DIAA Cc1cc(C)nc(SCC(=O)c2cccc3ccccc23)n1 119229 DFVUUIZOTAKOHP-UHFFFAOYSA-N 308.406 4.222 0 50 DIAA FC(F)(F)c1cccc(CSc2nnc(S)s2)c1 128845 GYRMUGAZBJIPHZ-UHFFFAOYSA-N 308.375 4.138 0 50 DIAA Cc1cc(C(C)(C)C)cc(S(=O)(=O)N2CCC(C)CC2)c1C 477344 DYRFGAPFICNVDY-UHFFFAOYSA-N 323.502 4.022 0 50 DIAA C[C@@H](c1ccccc1)n1c(S)nnc1-c1ccc(Cl)cc1 608583 JHAWAUUVCWMSHB-NSHDSACASA-N 315.829 4.497 0 50 DIAA O=C(NCCc1ccc(F)cc1)c1c(Cl)cccc1Cl 859802 ZQLLDOPRORIJFA-UHFFFAOYSA-N 312.171 4.105 0 50 DIAA CCSc1nnc(NC(=O)c2csc3ccccc23)s1 1054174 VXQQZEROSCIZTR-UHFFFAOYSA-N 321.452 4.117 0 50 DIAA CCCCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 2841287 AYDOBALHFAKQEU-UHFFFAOYSA-N 312.800 4.382 0 50 DIAA Cc1cc(C)c(Cn2cnc3ccc(Cl)cc3c2=O)c(C)c1 4542993 PPLJROZDKHQYOQ-UHFFFAOYSA-N 312.800 4.023 0 50 DIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc2c1CCCC2 6489492 FHHNRRXRKJQJCU-LJQANCHMSA-N 309.409 4.362 0 50 DIAA Cc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13326278 UCMIZTQPNRQVNB-UHFFFAOYSA-N 318.682 4.216 0 50 DIAA COc1ccccc1NC(=O)N1CCC[C@@H]1c1ccccc1C 36620772 REXLEKJAOWVRBA-QGZVFWFLSA-N 310.397 4.373 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)Nc2cc(Cl)ccc2C)on1 47346901 NFSNMPSWMJVQEO-AWEZNQCLSA-N 319.792 4.314 0 50 DIAA CCn1cncc1Cn1ccnc1-c1ccc(-c2ccco2)cc1 72440778 DYXWMJBDNLFRFL-UHFFFAOYSA-N 318.380 4.075 0 50 DIAA O=C(c1csc(Cc2ccccc2)n1)N1CCCCCCC1 72478816 CSTBVUNQGNSSIY-UHFFFAOYSA-N 314.454 4.140 0 50 DIAA Brc1cnccc1NCc1cccc2cccnc12 163922960 PLLVGQRKJUDVRD-UHFFFAOYSA-N 314.186 4.004 0 50 DIAA CCN(C(=O)Nc1cccnc1-c1ccc(C)s1)C1CC1 189461296 ADNVUSNDNWEING-UHFFFAOYSA-N 301.415 4.135 0 50 DIAA Fc1cccnc1NC[C@@H](c1ccccc1)N1CCCCCC1 1529195337 JZJJZZOINBHZDP-SFHVURJKSA-N 313.420 4.250 0 50 DIAA Cc1ccc2c(C)cc(NC[C@H]3CCN(C4CC4)C3)nc2c1C 1704340398 IGAXEPUMWGGUBM-MRXNPFEDSA-N 309.457 4.056 0 50 DIAA COc1ccc(-c2noc(COc3ccc(C(C)C)cc3)n2)cc1 302957 KSPBVMLEYPIYQG-UHFFFAOYSA-N 324.380 4.448 0 50 DIAA C[C@@]1(c2csc(Nc3ccccc3Cl)n2)CCC(=O)O1 345977 BEHUNBYHIYIKNL-AWEZNQCLSA-N 308.790 4.092 0 50 DIAA CCOC(=O)C1=C(N)c2ccccc2C[C@]1(C)C1CCCCC1 441372 NDKUUJKMCMOTTJ-HXUWFJFHSA-N 313.441 4.062 0 50 DIAA Sc1nnc(-c2ccccc2Cl)n1CCc1ccccc1 477327 BLTWPYSTVZKWLR-UHFFFAOYSA-N 315.829 4.130 0 50 DIAA COc1ccccc1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 4902543 HEZSGGVNWQBAPI-IVKJLDKCSA-N 313.441 4.030 0 50 DIAA CCc1cc(C(F)(F)F)c2c(C)nn(-c3ccc(F)cc3)c2n1 20604995 MMBTXJWBQOKADQ-UHFFFAOYSA-N 323.293 4.449 0 50 DIAA Cc1nc(CN2CCC[C@@H](CCc3c(F)cccc3F)C2)co1 71745502 RLBJXRUTMMTDSJ-AWEZNQCLSA-N 320.383 4.106 0 50 DIAA Cc1ccc(Nc2nc(Cl)nc3c2ncn3C(C)C)cc1 170621895 GDQWYIJWSJRZOA-UHFFFAOYSA-N 301.781 4.113 0 50 DIAA Cc1n[nH]c(-c2ccccc2)c1NC(=O)c1cccc(Cl)c1 225416364 QDHHKNHTARQHOK-UHFFFAOYSA-N 311.772 4.291 0 50 DIAA CCOc1ccc(Br)c(Br)c1Cl 261493533 CZGQNTHZKIZUFB-UHFFFAOYSA-N 314.404 4.264 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(Cc1cc(F)ccc1Cl)C2 1704337624 BUOFLFNZMLEPEW-IAGOWNOFSA-N 311.828 4.260 0 50 DIAA Cc1ccccc1C[C@@H](CO)CN[C@@H](C)c1ccccc1Cl 2325842173 QARXYKNGFCMLGW-JKSUJKDBSA-N 317.860 4.150 0 50 DIAA O=C1c2ccccc2N[C@H](c2ccccc2)N1c1ccc(O)cc1 87103 UOEPPEWHDGFYEQ-IBGZPJMESA-N 316.360 4.163 0 50 DIAA CC(C)NC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1 468508 HTHACNLAFDUJGS-UHFFFAOYSA-N 315.413 4.294 0 50 DIAA S=C(Nc1ccc(Cl)cc1)N1N=CC[C@H]1c1ccccc1 542517 IPUWCNZNSVCKTI-HNNXBMFYSA-N 315.829 4.470 0 50 DIAA CCCOC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 1776405 PCGBINMGZKYMOY-UHFFFAOYSA-N 323.348 4.252 0 50 DIAA O=C(CCSc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 2520635 CPMGRBSYRSYMGB-UHFFFAOYSA-N 320.797 4.434 0 50 DIAA CC(C)COC(=O)CCCCCCCC(=O)OCC(C)C 3875746 KEVDDQOYWPSMFD-UHFFFAOYSA-N 300.439 4.116 0 50 DIAA in-vitro COc1ccc(NC(=O)Nc2ccc(OC)c(Cl)c2)cc1 6725336 RXQBXYRXWWERSY-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA CCCc1ccc(NC(=O)[C@@H]2CC(C)=C(C)C[C@H]2C(=O)O)cc1 17053424 DYZBVEYQKNNFER-IAGOWNOFSA-N 315.413 4.025 0 50 DIAA Clc1c(Br)cnc2ccc(Br)cc12 19721529 PHAZSUJOBODVGL-UHFFFAOYSA-N 321.399 4.413 0 50 DIAA CCOC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 39416921 MVEFZZKZBYQFPP-UHFFFAOYSA-N 314.341 4.174 0 50 DIAA O=C(c1ccc2sccc2c1)N1CCC(c2ccncc2)CC1 91594485 SIBZOLOTCASOFY-UHFFFAOYSA-N 322.433 4.316 0 50 DIAA CN(C(=O)Nc1ccccc1N1CCCCCC1)C1CCCC1 172291843 PSMXPXBRJNTAAV-UHFFFAOYSA-N 315.461 4.473 0 50 DIAA C[C@H](CCc1cccc(F)c1)N1CCCN1C(=O)OC(C)(C)C 225417806 GZSQSUYWSCHLNT-CQSZACIVSA-N 322.424 4.005 0 50 DIAA Cc1cc(C(C)(C)C)cc(C)c1CN1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2 261788857 SXANQSTZAASYSS-BQFCYCMXSA-N 315.457 4.038 0 50 DIAA c1ccc([C@H]2OCC[C@@H]2CNCc2ccc3ncccc3c2)cc1 328635452 UTPUKURVQULQFI-TZIWHRDSSA-N 318.420 4.102 0 50 DIAA O=C(Nc1cc(C(F)F)ccc1Cl)c1coc(C2CC2)n1 681605463 RBSJDOYYKMDDNV-UHFFFAOYSA-N 312.703 4.395 0 50 DIAA Cc1ccc(C)c(-n2cnnc2SCCCc2ccncc2)c1 2325736524 SCYTXQNUCYDUEE-UHFFFAOYSA-N 324.453 4.004 0 50 DIAA O=c1ccn(Cc2cc(C(F)(F)F)cs2)c2ccccc12 2325821315 DYVFLIOWNHOIOO-UHFFFAOYSA-N 309.312 4.130 0 50 DIAA C[C@@H](CSc1ncc2c(n1)CCCC2=O)c1ccc(F)cc1 2325823299 NDRFOWMJUSLXPQ-NSHDSACASA-N 316.401 4.031 0 50 DIAA O=C(N[C@@H]1C[C@H]1C1CCCC1)c1ccccc1-c1ccncc1 2325875679 ZMVRFTHDWOSRLG-RBUKOAKNSA-N 306.409 4.057 0 50 DIAA COc1ccc(/C=C/C(=O)Nc2ccc(OC(C)C)cc2)cc1 144415 KCVUOXXRVUEWBK-AWNIVKPZSA-N 311.381 4.134 0 50 DIAA CN(C)c1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1 2860814 PZGHMUVSZJIJPO-UHFFFAOYSA-N 311.410 4.325 0 50 DIAA COc1cc(C)ccc1OCCCCOc1ccccc1C=O 2994630 BWQUAHMPQLWPGS-UHFFFAOYSA-N 314.381 4.054 0 50 DIAA O=C(Nc1ccon1)[C@@H](Sc1ccccc1)c1ccccc1 4174544 QWZOYQCULBZQEU-INIZCTEOSA-N 310.378 4.147 0 50 DIAA CCc1cccc(CC)c1NC(=O)Nc1ccc(C(=O)O)cc1 4776665 SEOZVGQCLVFECX-UHFFFAOYSA-N 312.369 4.154 0 50 DIAA COc1cc(OC)c(NC(=O)Nc2ccccc2F)cc1Cl 17066538 AANLHEYGOZEVCD-UHFFFAOYSA-N 324.739 4.140 0 50 DIAA OC1(c2ccc3ncccc3c2)c2ccccc2-c2ccccc21 23634269 PGOQOFCAJNCTRV-UHFFFAOYSA-N 309.368 4.499 0 50 DIAA Cc1cc(Cl)c(Br)c(F)c1Br 67802775 DYKPPPSSEGNIGV-UHFFFAOYSA-N 302.368 4.313 0 50 DIAA CN(C)[C@@H](Cn1ccnc1-c1ccoc1)c1ccccc1Cl 72417827 UEFJQNIXIDKUOW-INIZCTEOSA-N 315.804 4.099 0 50 DIAA Cc1ccccc1[C@H](NCc1cc2ccccc2c(=O)[nH]1)C(C)C 119731314 AJKJKXVKEMYNNE-HXUWFJFHSA-N 320.436 4.323 0 50 DIAA CC(=O)c1ccc(Cl)c(Br)c1C(F)(F)F 263624455 QQOKZJLMGKPSEC-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CC(C)(C)[C@H]1CCCN(C(=O)c2cc(C3CCCCC3)[nH]n2)C1 622574464 PFMQCOLKFVPPDK-HNNXBMFYSA-N 317.477 4.356 0 50 DIAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(C)s1 952977543 QOLBZKBHYPNAMA-HNNXBMFYSA-N 302.443 4.455 0 50 DIAA CCCOc1ccc(C(=O)Nc2ccnn2C2CCCC2)cc1 1529110414 NKKXEZMUVSFMBZ-UHFFFAOYSA-N 313.401 4.039 0 50 DIAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCCC1 433859 WFPPTRFOJWXSRY-UHFFFAOYSA-N 316.404 4.446 0 50 DIAA COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 434005 GHXXDYPZGHDPED-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA COc1cccc(C(=O)Nc2cc(C(C)C)c(OC)cc2C)c1 860195 BTLYUJQEQGWQBI-UHFFFAOYSA-N 313.397 4.388 0 50 DIAA O=C(Nc1ncc(Cc2ccccc2F)s1)c1cccs1 4540084 ZTCWYCFVPCFJEY-UHFFFAOYSA-N 318.398 4.187 0 50 DIAA CCCc1ccc([C@@H](C)OC(=O)c2ccccc2C(=O)O)cc1 5046441 DTCWCNORLHUNLF-CYBMUJFWSA-N 312.365 4.255 0 50 DIAA O=C(Nc1cccc2ccccc12)c1ccc2nsnc2c1 5050437 KJWDNEQXIKRQAY-UHFFFAOYSA-N 305.362 4.097 0 50 DIAA Cc1cc(NCc2ccccc2)n2ncc(-c3ccccc3)c2n1 5561595 IMBYBEIFZUYXOL-UHFFFAOYSA-N 314.392 4.317 0 50 DIAA O=C(OCc1ccccc1)c1sc(Cl)nc1C(F)(F)F 6096400 MKQSWTQPLLCSOB-UHFFFAOYSA-N 321.707 4.172 0 50 DIAA Cc1oc(-c2ccco2)nc1CN1CCCC[C@@H]1c1ccccn1 11932704 AHZOFYVRITWNIU-QGZVFWFLSA-N 323.396 4.365 0 50 DIAA Cc1c([C@@H](C)NCCc2ccccc2)cnn1-c1ccccc1 15073785 HTSQGGRJFWTMEA-MRXNPFEDSA-N 305.425 4.074 0 50 DIAA CC[C@@H](C)CN1CCC(n2cc(C3CCCCC3)nn2)CC1 55224571 OLVFERIOBZHUGV-OAHLLOKOSA-N 304.482 4.009 0 50 DIAA CC(C)c1nc(Cc2cccnc2)n(-c2ccc(Cl)cc2)n1 65505830 ABFCOQXGXVBBOQ-UHFFFAOYSA-N 312.804 4.030 0 50 DIAA Cc1ccc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)c(C)n1 72120668 BBFKMPBVJPAGMW-GOSISDBHSA-N 310.441 4.146 0 50 DIAA N[C@H](c1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1 127372004 UILOHFCHBGHPHR-CYBMUJFWSA-N 301.695 4.287 0 50 DIAA Cc1cccc(NC(=O)[C@H](C)N2C[C@@H](C)[C@H]2c2ccccc2)c1 241466151 NVDSQEUHZKENKS-GJYPPUQNSA-N 308.425 4.015 0 50 DIAA CC(C)c1ccc2c(c1)[C@H](NC1CCC(C(=O)O)CC1)CCC2 263426513 QSLAMGZYAVVNKC-GXOAENINSA-N 315.457 4.420 0 50 DIAA CCSC1(CNC(=O)N[C@@H](C)c2ccccc2SC)CC1 595605829 CQUHDNOKTRJMPH-LBPRGKRZSA-N 324.515 4.054 0 50 DIAA Cc1ccc2ccccc2c1CN(C)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529174950 ZNRFVROBULNJBL-QGFMHUBQSA-N 309.453 4.130 0 50 DIAA O[C@H]1CCN(Cc2cccc(Oc3ccccc3)c2)[C@@H](C2CC2)C1 1772708544 DROFYRLEJGHUFT-GHTZIAJQSA-N 323.436 4.214 0 50 DIAA O=C(Nc1ncc(C2CC2)s1)c1ccccc1OC1CCC1 1875265951 HDZOIOQBUJNRMK-UHFFFAOYSA-N 314.410 4.204 0 50 DIAA O=C(NOC1CCCCC1)N1CCC[C@H]1c1cc(F)ccc1F 2325818667 PZZFBLRMIPQMTE-INIZCTEOSA-N 324.371 4.076 0 50 DIAA Cc1ccccc1C[C@H](CO)CN[C@@H](C)c1cccc(C)c1C 2325842226 RSPDTACWDCUYQY-OALUTQOASA-N 311.469 4.114 0 50 DIAA O=C(Nc1cccc2c1CCCC2)c1ccc(Br)o1 382544 YEQYZYWQLHSMMR-UHFFFAOYSA-N 320.186 4.173 0 50 DIAA Cc1ccc2cccc(OCC(=O)Nc3cccc(C)c3C)c2n1 471725 DVFXBLNKFXZWNQ-UHFFFAOYSA-N 320.392 4.178 0 50 DIAA Cc1scc(C(=O)Nc2nnc(-c3cccs3)s2)c1C 474866 DTEZQVFZHXMYQB-UHFFFAOYSA-N 321.452 4.197 0 50 DIAA CCCN(CCc1ccccc1)[C@@H]1CCc2c(O)cccc2C1 2169418 DEYFWGXTPWNADC-LJQANCHMSA-N 309.453 4.204 0 50 DIAA biogenic,in-vitro O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)C1CCC1 4856718 BQSXLNIOMWSCMB-UHFFFAOYSA-N 312.335 4.044 0 50 DIAA Oc1cccc(CN2CCC[C@]3(C=Cc4ccccc4O3)CC2)c1 65393832 AOXPEGQMNQPHCS-NRFANRHFSA-N 321.420 4.223 0 50 DIAA Cc1ccccc1-c1noc(-c2ccc(-c3cccnc3)nc2)n1 72173863 QPFIVSKFEUGKDH-UHFFFAOYSA-N 314.348 4.169 0 50 DIAA CC(C)c1nccn1CC[C@H]1CCCN(C(=O)OC(C)(C)C)C1 170613025 SHBWTFHTPQLBLI-OAHLLOKOSA-N 321.465 4.044 0 50 DIAA CN(CC[C@H]1CCCCO1)Cc1ccc2cccc(Cl)c2n1 215979082 MZNDLRKVZFNVNO-MRXNPFEDSA-N 318.848 4.279 0 50 DIAA CCN(C(=O)[C@@H]1C[C@H]1c1cccnc1)c1ccc(Cl)cc1F 253428204 PKQBRJLWQVLZKX-UONOGXRCSA-N 318.779 4.031 0 50 DIAA Cc1ccc(Oc2ccccc2)c(NC(=O)CC[C@@H]2CCNC2)c1 261846833 MEBXUFZKNRJCMF-MRXNPFEDSA-N 324.424 4.116 0 50 DIAA CCN(C(=O)Nc1ccc(C)c(C(C)C)c1)[C@@H]1CCCC[C@H]1O 299798713 UJJXFTKNLDYYRC-QZTJIDSGSA-N 318.461 4.276 0 50 DIAA N=C(O)N1CCc2ccc(NC3CCC4(CCCC4)CC3)cc21 329742461 WMUZFKAIMIIIBK-UHFFFAOYSA-N 313.445 4.457 0 50 DIAA Cc1ccc2nc([C@@H]3CCCN([C@@H](C)c4ncc(C)o4)C3)[nH]c2c1 678721463 HICULKUAZWPVBP-LSDHHAIUSA-N 324.428 4.108 0 50 DIAA CSc1ccc2c(C)cc(NCc3n[nH]c4c3CCC4)nc2c1 1529161834 RPEKFJSTSZLUTQ-UHFFFAOYSA-N 324.453 4.089 0 50 DIAA C[C@@H]1CN(C(=O)NC2(c3ccccc3)CC2)[C@H]1c1ccccc1 1776002458 DTEWDMCMKPZFTE-CRAIPNDOSA-N 306.409 4.078 0 50 DIAA CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(CC)s1 1857676198 LHLOSJNGKFTVDQ-FDQGKXFDSA-N 321.486 4.007 0 50 DIAA Cc1ccc(SCCCc2nnc(C(F)(F)F)o2)cc1C 1875291770 LGQSRMVUEMSQQT-UHFFFAOYSA-N 316.348 4.430 0 50 DIAA CSc1cccc(NC(=O)COc2ccc(Cl)cc2C)c1 2876132 SBELNODGLFTPMD-UHFFFAOYSA-N 321.829 4.388 0 50 DIAA Cc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1C 5926665 CRZBKEDZGMSSLL-UHFFFAOYSA-N 309.438 4.332 0 50 DIAA c1ccc(-c2ccc(Cc3nc(-c4ccccn4)no3)cc2)cc1 6729409 MBPUUQUENDJZPS-UHFFFAOYSA-N 313.360 4.389 0 50 DIAA CCCO[C@H]1CCCN(Cc2nc(-c3cccs3)oc2C)C1 12459705 ULXPBEXMQVMJHE-AWEZNQCLSA-N 320.458 4.103 0 50 DIAA Cc1nc(N(Cc2ncccc2C)C(C)C)c2ccsc2n1 55073477 JOKPXBKVFCOHGD-UHFFFAOYSA-N 312.442 4.118 0 50 DIAA CC(C)N1CCC[C@@H](CN(C)Cc2cc(F)cc(Cl)c2)C1 72158100 OASJXYKEFVGGIY-AWEZNQCLSA-N 312.860 4.031 0 50 DIAA CCc1ncc(CN2CCCC[C@@H]2CCc2ccccc2)cn1 72423654 RQWBMCOQEHIQOU-LJQANCHMSA-N 309.457 4.026 0 50 DIAA Clc1ccc(CN2C3=NCCN3c3ccccc32)cc1Cl 100573172 OMCKFLDQQYNNMS-UHFFFAOYSA-N 318.207 4.190 0 50 DIAA CC(C)(C)c1cc(O)n2ncc(-c3ccc(Cl)cc3)c2n1 101029699 APSUXEZYVSNBQS-UHFFFAOYSA-N 301.777 4.053 0 50 DIAA O=C([C@@H]1C[C@H]1c1ccccc1)N1CCCCC[C@H]1c1ccncc1 240551560 GUQLVRSEEAIURI-ZCNNSNEGSA-N 320.436 4.329 0 50 DIAA COc1ccc(-c2csc3nc(-c4cc[nH]c4)nc(O)c23)cc1 360936949 VUVJMODNVZXLPU-UHFFFAOYSA-N 323.377 4.068 0 50 DIAA CO[C@@H](C)c1cccc(-c2ccc(C(=O)NCC(C)C)o2)c1 426621577 HIPXTMOTKMZVSI-ZDUSSCGKSA-N 301.386 4.040 0 50 DIAA CCOCCCNC(=O)c1ccc(-c2ccc3occc3c2)cc1 426656943 LOSAJQKRSDPYDX-UHFFFAOYSA-N 323.392 4.256 0 50 DIAA Clc1ccc2c(c1)[C@@H](NCCc1ccc3c[nH]nc3c1)CC2 671301987 VNRBRVAVAUNWCX-KRWDZBQOSA-N 311.816 4.036 0 50 DIAA Cc1ccc2cc(CO)c(-c3ccc(OC(C)C)cc3)nc2c1 1506426339 GJYTVYQQTKEXQQ-UHFFFAOYSA-N 307.393 4.490 0 50 DIAA COc1ccc(-c2cccc(C(=O)Nc3cccnc3)c2)cc1 466738 PTXCPLGIUCVSFG-UHFFFAOYSA-N 304.349 4.010 0 50 DIAA CCCCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 1794263 GDMWLOSLUZXJTN-UHFFFAOYSA-N 323.845 4.483 0 50 DIAA CO[C@]1(C)C[C@@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1 2036735 ZGFASEKBKWVCGP-YWZLYKJASA-N 322.360 4.070 0 50 DIAA biogenic,in-man Cc1cccc(NC(=O)N2CCC[C@@H]2c2c(C)noc2C)c1C 33270519 KGUUMEOLJBQGSZ-MRXNPFEDSA-N 313.401 4.277 0 50 DIAA Cc1cc([C@@H](C)NC(=O)C[C@H](C)c2c(C)noc2C)c(C)s1 129798404 WIZGPNQQCFPSAX-GXSJLCMTSA-N 320.458 4.341 0 50 DIAA CC1(C)C=Cc2cc3c(cc2O1)O[C@H](c1ccc(O)cc1)CC3=O 137376946 AZNAWXMYPBINIJ-KRWDZBQOSA-N 322.360 4.283 0 50 DIAA biogenic CCc1noc(CC)c1CN[C@@H]1c2cccc(F)c2CC[C@@H]1C 166931672 OCLJQBAULIPLJH-BUXKBTBVSA-N 316.420 4.352 0 50 DIAA CCN1C(=O)CCc2cc(N[C@H](C)C3CCCCC3)ccc21 170595351 WAFPPZZXJRJHFX-CQSZACIVSA-N 300.446 4.366 0 50 DIAA Clc1cccc2c1OCCC[C@@H]2Nc1cnn(CC2CC2)c1 183422661 UXROFUUYKCYZDR-INIZCTEOSA-N 317.820 4.272 0 50 DIAA Cc1ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@H]2c2ccncc2)cc1C 248119780 XCJJLNQNSBDVRO-ZCNNSNEGSA-N 320.436 4.166 0 50 DIAA C[C@@H](C1CCCCC1)N(C)C(=O)c1cc(COC(C)(C)C)on1 330398943 RANCEWUCHYGWPG-ZDUSSCGKSA-N 322.449 4.031 0 50 DIAA CSc1cc(C)ccc1CNC(=O)c1cc[nH]c1C(C)C 353771055 WNRTYXHNZFGKEQ-UHFFFAOYSA-N 302.443 4.098 0 50 DIAA COc1ccc(CNC(=O)NCC[C@@H]2CCCC[C@@H]2C)c(C)c1 1468815747 WICVHVAXRPZAMK-HOCLYGCPSA-N 318.461 4.019 0 50 DIAA CCOc1cccc(NC(=O)NCc2ccc(Cl)c(F)c2)c1 2325872243 OLQDMUKWQZOURG-UHFFFAOYSA-N 322.767 4.200 0 50 DIAA Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)cc1 68299 HEZDZOVGCDFGLY-UHFFFAOYSA-N 302.377 4.102 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(F)cc1F 73877 VEUGDOWMTMUBCQ-UHFFFAOYSA-N 314.291 4.181 0 50 DIAA CC(C)(C)C(=O)Nc1ccc(NC(=O)C(C)(C)C)c(Cl)c1 198363 YGLRJTXPAUVINP-UHFFFAOYSA-N 310.825 4.309 0 50 DIAA COc1ccc(C(=O)Nc2cccc(C)c2)cc1Br 318688 XAAUNXMEWCYAOJ-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA CCc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1 475691 FIMRBMJSWQBLPV-UHFFFAOYSA-N 309.394 4.020 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Oc1ccc(C(C)=O)cc1 1741786 IFLRSMUSCDDEHW-UHFFFAOYSA-N 319.744 4.162 0 50 DIAA CCCOc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1 1783182 HEVPLOWLFKCBNH-UHFFFAOYSA-N 304.415 4.193 0 50 DIAA Cc1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1 2529551 DIEZMTYAVRCVMO-UHFFFAOYSA-N 302.381 4.482 0 50 DIAA Cc1ccc(SCC(=O)NCCSC2CCCCC2)cc1 2814830 WSTLINNFLWRVDF-UHFFFAOYSA-N 323.527 4.269 0 50 DIAA COc1cccc(/C=C/C(=O)Nc2ccccc2F)c1Cl 4542741 ZERNQWADULSZNP-MDZDMXLPSA-N 305.736 4.140 0 50 DIAA CC1=C(C)C[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2C1 12590701 MVJCOBAKVGPFHX-HDICACEKSA-N 305.377 4.076 0 50 DIAA CC(C)c1csc(-c2nccn2-c2ccc3nccnc3c2)n1 71746534 JYIXWXMJVUDXRB-UHFFFAOYSA-N 321.409 4.062 0 50 DIAA CC(C)(NCc1ccccc1)c1cccc(Br)c1 95495747 QEIZNLIPAIUZIX-UHFFFAOYSA-N 304.231 4.474 0 50 DIAA in-vitro CCCOc1ccc(OCc2csc([C@@H]3CCCO3)n2)cc1 124156382 KHPKNHXXSAFDHU-INIZCTEOSA-N 319.426 4.362 0 50 DIAA Cc1cc([C@@H](C)NC(=O)C[C@@H](C)c2c(C)noc2C)c(C)s1 129797970 WIZGPNQQCFPSAX-MWLCHTKSSA-N 320.458 4.341 0 50 DIAA C[C@@H]1C[C@@H]1c1ccc(CCC(=O)N2CCC[C@H]2c2ccncc2)o1 240902778 IVHMECNKSYWAPK-JLSDUUJJSA-N 324.424 4.094 0 50 DIAA Cc1sc2ncnc(N[C@H](C)c3cncc(F)c3)c2c1C 359092686 GNEWJPVGWIBXTQ-SECBINFHSA-N 302.378 4.015 0 50 DIAA C[C@H](c1noc([C@@H]2C[C@H]2c2ccc(F)cc2F)n1)c1ccco1 621794858 ZTADKQWZUMVLET-TVYUQYBPSA-N 316.307 4.364 0 50 DIAA C[C@@H](NC(=O)Cc1ccccc1C(F)(F)F)C1=CCCCC1 827851073 GYYHHLGJYQAVKZ-GFCCVEGCSA-N 311.347 4.253 0 50 DIAA C[C@H]1CC(NC(=O)NCc2cscc2Cl)C[C@H](C)C1 1477963717 BNKJWZBMBNZVNO-NXEZZACHSA-N 300.855 4.025 0 50 DIAA C=CC(=O)N[C@@H](CC(F)(F)F)c1ccc(C(F)(F)F)cc1 1775999641 SHXGRDFARFLVPX-JTQLQIEISA-N 311.225 4.001 0 50 DIAA CC(C)(C)c1cc(C(CC(=O)O)CC(=O)O)cc(C(C)(C)C)c1 1857777708 SNYLRJBEVXRLQN-UHFFFAOYSA-N 320.429 4.315 0 50 DIAA Cc1ccncc1[C@@H]1CCN(c2nc3ccccc3cc2C)C1 2325751994 MFPFBUTZEHVLSK-QGZVFWFLSA-N 303.409 4.241 0 50 DIAA O=S(=O)(Nc1ccccc1Cl)c1sccc1C1CC1 2325866394 JMEVYSUMMPPCNK-UHFFFAOYSA-N 313.831 4.080 0 50 DIAA O=C(Oc1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1 59952 ZEZOHAMFEDSPPI-UHFFFAOYSA-N 320.319 4.276 0 50 DIAA O=C(Nc1ccc(Oc2cccnc2)cc1)c1ccccc1F 313467 MBKCUXHTIAMXTR-UHFFFAOYSA-N 308.312 4.265 0 50 DIAA COc1ccc(Cl)cc1C(=O)N(Cc1ccccc1)C(C)C 337676 KNLIUMFXIYQODP-UHFFFAOYSA-N 317.816 4.399 0 50 DIAA Clc1ccc(-c2cn3cc(Br)ccc3n2)cc1 349640 QPOUCVLXACDKEZ-UHFFFAOYSA-N 307.578 4.417 0 50 DIAA COC(=O)c1cc(NC(=O)c2cccc(Cl)c2)ccc1Cl 581755 HUUVZUHGPWLYJR-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA COC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1 1055738 RTXJWZMFJXJEQM-UHFFFAOYSA-N 303.170 4.295 0 50 DIAA O=C(C[C@@H](c1cccs1)[C@@H]1CCCCC1=O)c1ccco1 1473374 LADJMFXETZURBR-QWHCGFSZSA-N 302.395 4.457 0 50 DIAA COC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(O)cc12 2886277 ZTKFPRBNWLFGGU-UHFFFAOYSA-N 315.756 4.085 0 50 DIAA CC(C)(C)NCCCOc1ccc(OCc2ccccc2)cc1 3002104 UCLGTYCNHHVZCB-UHFFFAOYSA-N 313.441 4.423 0 50 DIAA COc1ccc(Cl)cc1-c1noc(-c2ccc(C)cc2)n1 6701847 LIBGEFSCHBSRNH-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA COc1cccc(-c2noc([C@@H](C)Oc3cccc(C)c3)n2)c1 6729856 PQDBJWULFAXWMK-CYBMUJFWSA-N 310.353 4.194 0 50 DIAA Cc1cc(C)cc(NC(=O)C2CCN(Cc3ccccc3)CC2)c1 16607021 JDPIMTGJCZOKSZ-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA Clc1cccc(-c2nccn2CC[C@H]2CCOC2)c1Cl 77440464 JDSBKCDRHLKQAJ-NSHDSACASA-N 311.212 4.284 0 50 DIAA CCC1CCC(N(C(=O)c2cc(C(C)(C)C)n[nH]2)C2CC2)CC1 170597018 LRZCNRIFKYAYET-UHFFFAOYSA-N 317.477 4.281 0 50 DIAA FC(F)(F)c1cccc([C@H](NCc2cc[nH]n2)C2CCC2)c1 242292530 YMYBQEYCAKQGGA-OAHLLOKOSA-N 309.335 4.060 0 50 DIAA O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2CCC=CCC[C@H]21 247740914 NVXYQEIQUDSTGK-FICVDOATSA-N 320.230 4.380 0 50 DIAA CC(C)Nc1ccccc1C(=O)N(C)[C@H](c1ccccn1)C1CC1 1506416795 MEGSERQZCJBFEZ-IBGZPJMESA-N 323.440 4.125 0 50 DIAA CCCSc1cccc(NC(=O)CCc2cscn2)c1 2325784587 XEMUFRZGNAXBGF-UHFFFAOYSA-N 306.456 4.217 0 50 DIAA Brc1cccc(Nc2ncnc3ccccc23)c1 151213 SUTRLYZWRGPLSJ-UHFFFAOYSA-N 300.159 4.136 0 50 DIAA in-vivo CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1 453798 UVYFYGSSVBHREE-UHFFFAOYSA-N 316.401 4.076 0 50 DIAA COc1ccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1 620675 INKMGXZSSKJYGP-AWEZNQCLSA-N 305.377 4.339 0 50 DIAA CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C)c1C 2790501 KPFPNYRLKPEKPF-UHFFFAOYSA-N 317.410 4.102 0 50 DIAA Cc1c(C(=O)N[C@H](C)Cc2ccsc2)oc2c(F)cccc12 12612340 GJDVNIXSZVRPNY-SNVBAGLBSA-N 317.385 4.303 0 50 DIAA COc1cc(COC(=O)CCCCCCC(C)C)ccc1O 13481841 RBCYRZPENADQGZ-UHFFFAOYSA-N 308.418 4.441 0 50 DIAA endogenous,in-man COCc1ccc(NC(=O)Nc2cccc([C@H](C)OC)c2)cc1 193526774 AOUICXAAGMCQRQ-ZDUSSCGKSA-N 314.385 4.184 0 50 DIAA CC(C)CNC(=O)C[C@@H](c1cccc2ccccc12)n1cccc1 263587067 BQBLJIOYSCCZMF-FQEVSTJZSA-N 320.436 4.393 0 50 DIAA CCc1nc(C)c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)o1 293222524 RXPFAECUXUNBCR-UHFFFAOYSA-N 323.274 4.281 0 50 DIAA COc1ccccc1[C@@H](C)CC(=O)Nc1scnc1C(C)C 456452780 KHMXFLCZJVQYRI-LBPRGKRZSA-N 318.442 4.407 0 50 DIAA CC[C@@H](NC[C@H](O)c1ccc(Cl)cc1)c1ccc(F)cc1 764748344 KIBDZQJQNVNHGW-SJORKVTESA-N 307.796 4.253 0 50 DIAA CC(C)N(CCc1ccccc1)Cc1cc(O)ccc1Cl 1190582041 NFAPHUHXHCWMEX-UHFFFAOYSA-N 303.833 4.499 0 50 DIAA O=C(Nc1cc(-c2ccccc2)no1)[C@@H]1C[C@@H]1c1cccs1 1857798641 TUVAPEOPVJWRDD-QWHCGFSZSA-N 310.378 4.145 0 50 DIAA Cc1ccccc1C(=O)NCCc1c(C)[nH]c2c(C)ccc(F)c12 91890 KLKVIRYNRVVEGB-UHFFFAOYSA-N 324.399 4.205 0 50 DIAA biogenic,in-vitro COc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)cc1 119734 YGBQERBDIRALEW-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA COc1ccc(OC(=O)COc2cc(C)ccc2C(C)C)cc1 148513 YCZIFQIHIWAZBT-UHFFFAOYSA-N 314.381 4.111 0 50 DIAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)OCCO2 266472 KDQQUJUAEXDLTR-UHFFFAOYSA-N 324.163 4.017 0 50 DIAA Cc1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1C 298837 ITYPXSYETZZYQU-UHFFFAOYSA-N 311.406 4.257 0 50 DIAA O=C(N/C=C/c1ccccc1Cl)NCc1cccc(Cl)c1 5678620 RHGVEMVAIYDCFM-CMDGGOBGSA-N 321.207 4.464 0 50 DIAA Cc1noc(C)c1CC(=O)Nc1ccc(Oc2ccccc2)cc1 19171087 IJEVSKQDJLJUSL-UHFFFAOYSA-N 322.364 4.265 0 50 DIAA CO[C@H](C(=O)Nc1cc(-c2ccccc2)ns1)c1ccccc1 118617365 JCCOLZFHKVAOES-KRWDZBQOSA-N 324.405 4.136 0 50 DIAA C[C@@H](C(=O)NCc1csc(-c2ccccc2)n1)c1ccccc1 121586527 RKMROKCMLPANOC-CQSZACIVSA-N 322.433 4.230 0 50 DIAA COCc1ccc([C@H]2CCCN2Cc2cccc(F)c2F)o1 131069535 NRZVBRNWZKTSJX-OAHLLOKOSA-N 307.340 4.041 0 50 DIAA Fc1cc2ncn(Cc3ccc(Cl)nc3Cl)c2cc1F 195500684 GFMAQZKKHLISNM-UHFFFAOYSA-N 314.122 4.065 0 50 DIAA CN(C(=O)OC(C)(C)C)c1ccc(Br)c(Cl)c1 261493978 NDRQFUFSTICJJC-UHFFFAOYSA-N 320.614 4.474 0 50 DIAA COC1(c2ncc(Cc3ccccc3Cl)s2)CCOCC1 864096507 BPZHRDWOBZLINK-UHFFFAOYSA-N 323.845 4.039 0 50 DIAA Cc1cnc(CN[C@@H](Cc2ccccc2)C2CCCCC2)cn1 952862358 OLBRDRVLQGIWEZ-FQEVSTJZSA-N 309.457 4.066 0 50 DIAA C=CC(=O)Nc1cccnc1Oc1ccc(Cl)cc1Cl 1120460230 CKMIKJPGCAYFAS-UHFFFAOYSA-N 309.152 4.305 0 50 DIAA Cc1ccc(C)c(OS(=O)(=O)c2cc(C)c(Cl)cc2C)c1 1776004300 OQIHJCDTWZGKAC-UHFFFAOYSA-N 324.829 4.341 0 50 DIAA O=C(Nc1cc(-c2ccccc2)no1)[C@@H]1C[C@H]1c1cccs1 1857798639 TUVAPEOPVJWRDD-CHWSQXEVSA-N 310.378 4.145 0 50 DIAA COc1ccccc1C(=O)Nc1c(C)cc(C)c2cccnc12 458800 VXBAACSNYJVACU-UHFFFAOYSA-N 306.365 4.113 0 50 DIAA COc1cccc(NC(=O)CCSc2ccc(C)cc2)c1 470008 AWZDQXXQISBJBK-UHFFFAOYSA-N 301.411 4.125 0 50 DIAA O=C(CSc1ncccn1)c1ccc(-c2ccccc2)cc1 2813277 QVQGDVDUMWFRDL-UHFFFAOYSA-N 306.390 4.119 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl 2966605 WAUWRKLQIFCKQY-UHFFFAOYSA-N 306.498 4.014 0 50 DIAA CC[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)O)c1ccccc1 5049178 AMOJGQSGQIGTQR-CYBMUJFWSA-N 317.772 4.171 0 50 DIAA CC(=O)c1ccc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1 12385113 CMTXYUCHBBPYJQ-BFQNTYOBSA-N 304.459 4.000 0 50 DIAA O=C(NCCc1ccc(F)cc1)c1cccc(Cl)c1Cl 13327194 QTAONFPGBLDVKB-UHFFFAOYSA-N 312.171 4.105 0 50 DIAA O=C(N[C@H](c1ccccc1)c1cccnc1)c1ccccc1Cl 15839607 WVEMCZLIJXHQTK-GOSISDBHSA-N 322.795 4.254 0 50 DIAA O=C(O)c1ccc(-c2cccc(OC(F)(F)F)c2)c(F)c1 65331667 GRJKBRHMTKKIOD-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro O=C(Nc1cc(-c2ccccc2)on1)[C@H]1CSc2ccccc21 175870962 YULPRQGYRBARDW-AWEZNQCLSA-N 322.389 4.170 0 50 DIAA CN(C(=O)c1ccoc1)c1ccc(C(F)(F)F)cc1Cl 239591424 BBHZCZQUYJRSEX-UHFFFAOYSA-N 303.667 4.228 0 50 DIAA CC[C@H](CC1CCCC1)c1nc(-c2ccncc2OC)no1 420491223 FZWZFBPQVLYBIU-CYBMUJFWSA-N 301.390 4.214 0 50 DIAA CSCc1ccc(C(=O)NC2(c3ccccc3Cl)CC2)o1 534591660 MFLRNPPWDZUWCS-UHFFFAOYSA-N 321.829 4.215 0 50 DIAA C[C@H](c1cc(F)ccc1F)N(C)Cc1ncc(C(C)(C)C)o1 613465537 POGLERAVHXMEDP-LLVKDONJSA-N 308.372 4.443 0 50 DIAA Cc1c(NC(=O)c2ccc(C(C)C)cc2)cccc1C(=O)N(C)C 822259377 BUJOLQPNDJDZRU-UHFFFAOYSA-N 324.424 4.073 0 50 DIAA CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 83631 BPXJCVSPVQXVME-UHFFFAOYSA-N 311.772 4.151 0 50 DIAA CC1CCN(c2ncnc3sc4c(c23)CC[C@@H](C)C4)CC1 87345 ZYSGTYROEVXXCO-GFCCVEGCSA-N 301.459 4.052 0 50 DIAA COc1ccccc1C(=O)Nc1nc2c(C)cc(C)cc2s1 191233 WPEGMWDQPDWBPN-UHFFFAOYSA-N 312.394 4.174 0 50 DIAA Clc1ccc([C@@H]2C[C@@H](c3ccccc3)n3ncnc3N2)cc1 205855 PYZUEWQLYBBSCE-HOTGVXAUSA-N 310.788 4.078 0 50 DIAA COc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1OC 299823 JYIBGJAWSTXRJZ-UHFFFAOYSA-N 308.333 4.076 0 50 DIAA Cc1ccc(C)c(NC(=O)c2ccccc2Br)c1 300730 XDZQUNOISPOARS-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA Cc1ccccc1CNC(=O)CSCc1ccc(Cl)cc1 452617 LLTSESNMJLSTIJ-UHFFFAOYSA-N 319.857 4.198 0 50 DIAA CCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2)cc1 458626 YMBRJSZMBFGKMQ-LFYBBSHMSA-N 301.773 4.391 0 50 DIAA O=Cc1cc(Cl)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 462346 CYZOWURRITVRDB-FPYGCLRLSA-N 321.159 4.425 0 50 DIAA CCCCN(CCCC)C(=O)NC(C(F)(F)F)C(F)(F)F 2975512 XLGMFRDJWLJLON-UHFFFAOYSA-N 322.293 4.091 0 50 DIAA biogenic O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)N1CCCC1 4542975 VHGYGPAPKHEQPS-CSKARUKUSA-N 301.773 4.236 0 50 DIAA Cc1ccc(-c2n[nH]cc2CNC2(c3ccccc3)CC2)cc1C 11664342 BLJXSPSLPGDBJN-UHFFFAOYSA-N 317.436 4.472 0 50 DIAA C1CCCC(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)CC1 19771303 BNFLZDLCTVUCCV-UHFFFAOYSA-N 316.533 4.152 0 50 DIAA COc1cccc([C@@H]2CC(O)=Nc3c2cnn3C2CCCC2)c1 71281729 DJNHJGGHCDHQFC-HNNXBMFYSA-N 311.385 4.130 0 50 DIAA CC(C)(CCc1ccccc1)NC(=O)c1scnc1C1CC1 123055099 RCGFWHKYCNFEIL-UHFFFAOYSA-N 314.454 4.162 0 50 DIAA CCc1cc(CCCN[C@H]2CCC[C@@H]2Cc2ccccc2)on1 242178858 XBMNZHBUKZOYRA-XLIONFOSSA-N 312.457 4.171 0 50 DIAA O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccco1 193937 RAFUZYRHOJUAHC-UHFFFAOYSA-N 318.785 4.233 0 50 DIAA CCN(C(=O)c1ccccc1Br)c1ccccc1C 258588 MCSDPLCLZNQQDP-UHFFFAOYSA-N 318.214 4.424 0 50 DIAA O=C(Cc1ccc(Br)cc1)Nc1cccc(Cl)c1 455849 QHKSGJQQMORPTR-UHFFFAOYSA-N 324.605 4.284 0 50 DIAA Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1 1064830 MGJDDEQSMZOVAK-NSHDSACASA-N 307.752 4.194 0 50 DIAA Cc1ccc(C(=O)CCNc2ccc(OC(F)(F)F)cc2)o1 1425417 ZUSDINCNCUBLTR-UHFFFAOYSA-N 313.275 4.172 0 50 DIAA CC(C)(C)c1cc(Br)c(O)c(Br)c1 1621046 RZYQECXFRLRRJY-UHFFFAOYSA-N 308.013 4.215 0 50 DIAA in-vitro CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 1848692 QAHOQNJVHDHYRN-SLHNCBLASA-N 314.425 4.180 0 50 DIAA aggregator,in-vitro CCCCCCC(=O)Nc1nnc(Cc2ccccc2)s1 2842715 SPOWPVGNPAXFBI-UHFFFAOYSA-N 303.431 4.038 0 50 DIAA C[n+]1ccccc1/C=C/c1ccc(OCc2ccccc2)cc1 4774710 CQTOJRMZRPYUPH-JLHYYAGUSA-N 302.397 4.261 0 50 DIAA c1cc(CN[C@H]2COc3ccccc3C2)cc(OC2CCCC2)c1 14978174 KCYRGBFPAMWZRY-GOSISDBHSA-N 323.436 4.101 0 50 DIAA Cc1noc(-c2ccccc2NC(=O)c2ccc(C(C)C)cc2)n1 22458039 BLCHERXVJJCDPN-UHFFFAOYSA-N 321.380 4.421 0 50 DIAA Cc1ccc2[nH]c(C(=O)N(C)[C@H](C)c3nccs3)c(C)c2c1 67934154 JSVGDLYXAZMDNY-GFCCVEGCSA-N 313.426 4.074 0 50 DIAA CC(=O)N[C@H](C)c1ccc(CCOc2ccc(C)c(C)c2)cc1 82133971 GAFVJPZCKHWQER-MRXNPFEDSA-N 311.425 4.122 0 50 DIAA CN1CCC[C@H]1C(=O)Nc1cccc(-c2cccc(Cl)c2)c1 95520086 URHKIYYKMDEBJH-KRWDZBQOSA-N 314.816 4.040 0 50 DIAA CCc1cc2c(N[C@H](C)c3cccc(O)c3)nc(C)nc2s1 1612244583 JQUBJFKNDQCBHZ-SNVBAGLBSA-N 313.426 4.441 0 50 DIAA CC[C@@]12C[C@@H]1CN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C2 1772804459 AMJIPPIKJDJDJB-PBHICJAKSA-N 303.833 4.020 0 50 DIAA O=C(OC/C=C/c1ccc(Cl)cc1)c1cccc2[nH]ncc12 2325854397 BSKHLDRORVTABH-NSCUHMNNSA-N 312.756 4.087 0 50 DIAA C[C@H](c1ccccc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 229315 YCHLCDGXVTXOQJ-MLGOLLRUSA-N 313.784 4.023 0 50 DIAA Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(F)cc1 461362 ULVDRFCAEHOXTJ-UHFFFAOYSA-N 307.390 4.058 0 50 DIAA Cc1cccc(-c2nnc(SCc3ccc(F)cc3)n2C)c1 2531725 LAGVSRFNSMIDKF-UHFFFAOYSA-N 313.401 4.222 0 50 DIAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1 2945298 CGJKOWLPAZYPHW-MSOLQXFVSA-N 323.392 4.183 0 50 DIAA O=C(Nc1cccc2ccccc12)OCC(F)(F)C(F)F 3154940 MQNWYQNKLAOPMQ-UHFFFAOYSA-N 301.239 4.289 0 50 DIAA CCCN1CCC(N[C@H](Cc2ccccc2)c2ccccc2)CC1 4022480 BZKIIZKQINTBGD-JOCHJYFZSA-N 322.496 4.434 0 50 DIAA Cc1ccc(C)c2sc(NC(=O)c3ccccc3F)nc12 4331317 LPRIVCMXOGRQCI-UHFFFAOYSA-N 300.358 4.305 0 50 DIAA CC1(C)C=Cc2c(O)ccc(C3=Cc4ccc(O)cc4OC3)c2O1 5963549 NGGYSPUAKQMTNP-UHFFFAOYSA-N 322.360 4.215 0 50 DIAA endogenous,in-man COc1cccc2cc(C(=O)N3c4ccccc4C[C@H]3C)oc12 10449946 UGSRSYJDMDAICX-GFCCVEGCSA-N 307.349 4.033 0 50 DIAA CCCn1c(S)nc2sc(C)c(-c3ccccc3)c2c1=O 17054046 JVMOHSMVIPECJA-UHFFFAOYSA-N 316.451 4.132 0 50 DIAA CCO[P@](=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1 38636138 ZMDDERVSCYEKPQ-QFIPXVFZSA-N 316.337 4.392 0 50 DIAA Cc1cc([C@H]2CC(=O)Nc3cc(Oc4ccccc4)ccc32)on1 65505530 GEPXDNIDEUSIEV-INIZCTEOSA-N 320.348 4.249 0 50 DIAA Fc1ccc(CC[C@@H]2CCCN(Cc3cscn3)C2)cc1 72150396 LVKGHHHBAPUNJH-HNNXBMFYSA-N 304.434 4.127 0 50 DIAA O=C(c1cccc(O)c1)N1CCCC[C@@H]1CCc1cccs1 77387759 JFQVDFTWYNOXAO-OAHLLOKOSA-N 315.438 4.081 0 50 DIAA Cc1cc(Cl)ncc1NC(=O)c1ccc(-n2cccc2)cc1 135922111 VGVKTVIDFGALAK-UHFFFAOYSA-N 311.772 4.086 0 50 DIAA Cc1cccc(-c2nnc([C@H](C)N(C)Cc3ccoc3C)o2)c1 363210187 CXZJTWIJNLCWOX-ZDUSSCGKSA-N 311.385 4.139 0 50 DIAA CC(C)(C)OC(=O)c1ccc2ccn(C(=O)OC(C)(C)C)c2c1 381920234 NPIWLTCOPPSOQP-UHFFFAOYSA-N 317.385 4.380 0 50 DIAA O=C(NCc1ccc(-c2ccncc2)cc1)C1CCC=CCC1 1875269747 YNTLDOKHIFUPKG-UHFFFAOYSA-N 306.409 4.111 0 50 DIAA Cc1ncn(C)c1CN1C[C@H](c2ccccc2)Cc2ccccc21 1875360211 BHGPPNSLYSWEDC-LJQANCHMSA-N 317.436 4.075 0 50 DIAA Cc1cc(C)c2c(NCCc3ccc(F)cc3)nsc2n1 2100542863 JHXGVTFYICXZJG-UHFFFAOYSA-N 301.390 4.102 0 50 DIAA C[C@@H]1CC(NC(=O)NCc2ccsc2Cl)C[C@@H](C)C1 2325842730 GVGNSLRAZQLHRF-UWVGGRQHSA-N 300.855 4.025 0 50 DIAA COc1cccc(C=O)c1OCc1ccc(Cl)c(Cl)c1 151842 KXZXFCUJBVPOGB-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA C[C@H]1C[C@H](C)CN(C(=O)c2cccc3c2-c2ccccc2C3=O)C1 171231 XCBFQMOXSCFTNJ-KBPBESRZSA-N 319.404 4.016 0 50 DIAA biogenic CCC(CC)C(=O)Nc1ccc(NC(=O)C(CC)CC)cc1 369768 LVQBPCSWCZJKEX-UHFFFAOYSA-N 304.434 4.436 0 50 DIAA COc1cc(SC)ccc1C(=O)Nc1cccc(C)c1C 373226 BLIKDOPPRVIGHT-UHFFFAOYSA-N 301.411 4.286 0 50 DIAA O=C1N[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1 404148 QCWBJFYOEHCELV-IBGZPJMESA-N 315.372 4.411 0 50 DIAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc(-c2ccccc2Cl)on1 815166 AQBZCRRPAIEZSL-RYUDHWBXSA-N 318.804 4.398 0 50 DIAA COc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccccc1C 1066247 JMIIHERMKLHIMM-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA Cc1cc(C)cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1 2740822 XAASCOPKZPZOMF-UHFFFAOYSA-N 315.241 4.251 0 50 DIAA CCC[C@@H](C)NC(=O)[C@H](C)Oc1cc(Cl)ccc1Cl 2773660 XXAXICZBUSAIEV-ZJUUUORDSA-N 304.217 4.066 0 50 DIAA Cc1cc(Br)ccc1OCCCCNC(C)(C)C 3000984 IPIFRBXBBIBXHI-UHFFFAOYSA-N 314.267 4.305 0 50 DIAA CCCCC(=O)Nc1ccccc1NC(=O)Cc1cccs1 4831917 UXGFYUPCZSEXAT-UHFFFAOYSA-N 316.426 4.058 0 50 DIAA CCOc1ccc(CN2CCN(c3cc(C)ccc3C)CC2)cc1 4980698 UEJFBFMEIHNFHZ-UHFFFAOYSA-N 324.468 4.024 0 50 DIAA CCc1onc(C)c1[C@H]1CCCN1C(=O)Nc1ccccc1C 33270618 XQMYBXWLXNIJTQ-OAHLLOKOSA-N 313.401 4.223 0 50 DIAA c1ccc([C@@H](NCc2cc[nH]n2)[C@@H]2CCCc3ccccc32)cc1 126744560 HXLMLYKUOVLKPG-NHCUHLMSSA-N 317.436 4.361 0 50 DIAA C[C@H](NC(=O)[C@H]1C[C@H]1c1ccco1)c1ccc2c(c1)CCCC2 240534563 GOOFIQYVTAQVSG-VHSSKADRSA-N 309.409 4.139 0 50 DIAA Fc1cc(Br)c(C(F)(F)F)c(Br)c1 263623533 IGUOTARZBHBVFD-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA CC(C)c1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)no1 266339061 BCCJSHIVXRSNRS-AWEZNQCLSA-N 317.364 4.306 0 50 DIAA CC(C)n1ncc2c1[C@H](NCc1ccc3occc3c1)CCC2 375764831 SLYBVRXDMFVMSW-QGZVFWFLSA-N 309.413 4.377 0 50 DIAA Cc1nccnc1-c1ccc(NC(=O)OC(C)(C)C)c(Cl)c1 382713943 IWJGLTLOMLASGO-UHFFFAOYSA-N 319.792 4.452 0 50 DIAA CC(C)CN(Cc1nc2ccc(F)cc2o1)c1cccc(O)c1 466968562 ZNISVNGWBUGPGV-UHFFFAOYSA-N 314.360 4.335 0 50 DIAA C[C@@H]1CCN(C(=O)NCCc2cccc(Cl)c2)CC12CCC2 1221150660 HHWDGUIIIZVPQZ-CQSZACIVSA-N 320.864 4.104 0 50 DIAA Cc1nc(-c2ccoc2)cc(N2CC3(CCC(F)(F)CC3)C2)n1 2325775579 MCXMPVLCRAWRHB-UHFFFAOYSA-N 319.355 4.061 0 50 DIAA Clc1cccc(N2CCN(C/C=C/c3ccccc3)CC2)c1 219379 HBZZIGDALTUUSP-VMPITWQZSA-N 312.844 4.175 0 50 DIAA O=c1oc2ccccc2cc1-c1nnc(-c2cccc(Cl)c2)o1 244843 RHFVTQPDVWYIFU-UHFFFAOYSA-N 324.723 4.163 0 50 DIAA CCN(CC)c1ccc(NC(=O)c2cccc(F)c2)c(C)c1 364807 VUMWILIVMLSSBN-UHFFFAOYSA-N 300.377 4.233 0 50 DIAA Cc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)o1 461615 JWNONQJTXVZHIL-FNORWQNLSA-N 324.149 4.142 0 50 DIAA COc1ccc(NC(=O)Nc2ccc3nc(C)sc3c2)cc1 619248 QUJPAIQVMPUCAC-UHFFFAOYSA-N 313.382 4.257 0 50 DIAA CCCc1sc(NC(=O)c2ccc(C)cc2)c(C(=O)O)c1C 4808260 KSVXHZJDBUYMIR-UHFFFAOYSA-N 317.410 4.268 0 50 DIAA O=C(Nc1ccccc1)Nc1nnc(CC2=CCCCC2)s1 8738323 HDSRBZQDVOEBHD-UHFFFAOYSA-N 314.414 4.225 0 50 DIAA Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)C3CC3)ccc12 8991232 VCONILRZFXJHCH-UHFFFAOYSA-N 319.360 4.321 0 50 DIAA Cc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1 9667351 KIUGALMPMZUKHK-NSHDSACASA-N 310.422 4.085 0 50 DIAA Cc1c([C@H](C)NCCc2ccccc2)cnn1-c1ccccc1 15073786 HTSQGGRJFWTMEA-INIZCTEOSA-N 305.425 4.074 0 50 DIAA CN(Cc1ccccc1)c1ccc(-c2ccc(Cl)cc2)nn1 20720569 YUXRRNBPNYBBBW-UHFFFAOYSA-N 309.800 4.433 0 50 DIAA O=C(O)c1cc2c(OCc3cccc(Cl)c3)cccc2[nH]1 40352029 YVTPCSOMOPZVDF-UHFFFAOYSA-N 301.729 4.099 0 50 DIAA in-vitro CC[C@H](c1cccnc1)N(C)C(=O)c1ccc(F)cc1Cl 67563347 FDXSEFHKNIZJMN-OAHLLOKOSA-N 306.768 4.097 0 50 DIAA COCc1[nH]nc(C)c1-c1ccc([C@H](C)N2CCCCC2)cc1 96148705 AQVBMFMSSNIPRM-HNNXBMFYSA-N 313.445 4.078 0 50 DIAA O=C(Nc1cc(-c2ccccc2)on1)[C@@H]1CSc2ccccc21 175870948 YULPRQGYRBARDW-CQSZACIVSA-N 322.389 4.170 0 50 DIAA COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 214380802 YBBLTEPOTNVXTR-QXMHVHEDSA-N 305.333 4.101 0 50 DIAA CCCC[C@H](CC)CCN[C@@H]1CCC[C@@H]([S@](=O)CC)C1 252476966 FUCBSMQHBJPZGH-TVKQPGBESA-N 301.540 4.262 0 50 DIAA CC1(C)CCC[C@@](C)(CNC(=O)c2cc(C(C)(C)C)on2)C1 1875356480 LYMILDPDNWGODC-GOSISDBHSA-N 306.450 4.308 0 50 DIAA CC1CCC([C@@](C)(O)CNCc2ccc3c(c2)CCCC3)CC1 2325841656 CCWLIKUNPHQOHS-LFNLJPBCSA-N 315.501 4.232 0 50 DIAA CS[C@@H](C(=O)Nc1cncc(C)c1)c1cccc(Cl)c1 2325850125 MOGKBPZUIFHPRC-CQSZACIVSA-N 306.818 4.086 0 50 DIAA O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1Cl 41654 GSIDQMLHKAPFCA-UHFFFAOYSA-N 315.785 4.111 0 50 DIAA Cc1cccc(Cc2cnc(NC(=O)c3ccccc3)s2)c1 134148 RVRVTWHLJFIREO-UHFFFAOYSA-N 308.406 4.295 0 50 DIAA O=C(O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 225919 NBYNVBRXIUUSIG-UHFFFAOYSA-N 302.329 4.283 0 50 DIAA in-vitro CCOC(=O)c1cc(CC)sc1NC(=O)c1cccc(C)c1 295923 RLLFPSLSXVSXGQ-UHFFFAOYSA-N 317.410 4.048 0 50 DIAA Cc1cccc(NC(=O)CSc2nc3ccccc3o2)c1C 446475 NHVKTTFYRJHXDR-UHFFFAOYSA-N 312.394 4.175 0 50 DIAA COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1 450901 BNFHUDLXTLRZHV-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)Oc1ccncc1 2167909 WPJPOBKVFMHURP-UHFFFAOYSA-N 316.666 4.365 0 50 DIAA COc1ccc(OC)c(NC(=O)c2csc3ccccc23)c1 2765862 KOYORQJYVOXIQS-UHFFFAOYSA-N 313.378 4.171 0 50 DIAA Cc1ccc(OCCOc2ccc(C=O)cc2Cl)c(C)c1 2866746 SIAUJHSIUIZPJM-UHFFFAOYSA-N 304.773 4.227 0 50 DIAA CC(=O)c1c(C)n(CC(=O)Nc2cccc(C)c2)c2ccccc12 2875576 DWHDNAZQWVAIAU-UHFFFAOYSA-N 320.392 4.099 0 50 DIAA CCOC(=O)CS[C@@H](c1c[nH]c2ccccc12)C(F)(F)F 5458760 KKFZVBXDVFLMCI-ZDUSSCGKSA-N 317.332 4.068 0 50 DIAA CCC(CC)C(=O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1 5524438 DHPRFPCUDDIKMQ-UHFFFAOYSA-N 310.608 4.187 0 50 DIAA CCCc1cc(-c2nnc(S)n2Cc2ccccc2)cs1 6493360 MEAZJYZPOWUZGB-UHFFFAOYSA-N 315.467 4.296 0 50 DIAA Cc1oc2c(C)c(O)ccc2c(=O)c1Oc1ccccc1F 6556307 IZZCBQNGYBTUAD-UHFFFAOYSA-N 300.285 4.047 0 50 DIAA Fc1ccc(/C=C/CN2CCC[C@H](Nc3ccccc3)C2)cc1 15064602 WDVVUEPEEYCOAM-XXIDSNJLSA-N 310.416 4.415 0 50 DIAA C[C@@H]1CCC[C@@H](N2CCN(Cc3ccccc3Cl)CC2)C1 19788353 AORKJOSATZXBRX-NVXWUHKLSA-N 306.881 4.036 0 50 DIAA CCSCCn1cnc(-c2ccccc2)c1-c1cccnc1 65398500 PGILAQCAQSIHCB-UHFFFAOYSA-N 309.438 4.365 0 50 DIAA CCc1nccc(-c2c(-c3ccccc3)ncn2C2CC=CC2)n1 65498629 UHAXORJWURMGET-UHFFFAOYSA-N 316.408 4.461 0 50 DIAA CCC[C@H](C)NCc1cccnc1Oc1ccc(F)c(F)c1 67674125 WMGWXYURLVTVSF-LBPRGKRZSA-N 306.356 4.430 0 50 DIAA C[C@@H](c1ccc(-c2cccc3[nH]ccc23)cc1)N1CCOCC1 67881726 WBOOABBEZQVBRX-HNNXBMFYSA-N 306.409 4.228 0 50 DIAA CN(c1ccccc1)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101357747 RIMRFRIWBMOQBD-FQEVSTJZSA-N 314.388 4.217 0 50 DIAA C[C@@H](CCC(=O)N(Cc1ccncc1)C1CC1)c1ccccc1 127777476 RBYFZBMRAYHDEY-INIZCTEOSA-N 308.425 4.157 0 50 DIAA C[C@@]12CCN(C(=O)c3csc4ccccc34)C[C@H]1C2(F)F 292962703 WBESUHHTPLLNGH-UKRRQHHQSA-N 307.365 4.019 0 50 DIAA CCC(CC)(CC)CNCc1cccc(O)c1Br 314972234 CERVRSFEYNWOHT-UHFFFAOYSA-N 314.267 4.461 0 50 DIAA CC(C)(O)C(C)(C)[C@@H](OC(=O)c1ccccc1)c1ccccc1 201136 GQXDCGWWKQMNHK-KRWDZBQOSA-N 312.409 4.382 0 50 DIAA Cc1ccc([C@@]2(C)CC2(Br)Br)cc1 281832 KEGKMUHUVWXWPZ-SNVBAGLBSA-N 304.025 4.143 0 50 DIAA CC(C)OP(=O)(OC(C)C)[C@H](O)c1ccc(Cl)cc1 1833936 HHXAPODRXNWZLQ-ZDUSSCGKSA-N 306.726 4.374 0 50 DIAA COc1ccccc1OCCCCOc1ccccc1C(C)=O 2985922 HESXVYCDHKRWLI-UHFFFAOYSA-N 314.381 4.136 0 50 DIAA Cc1noc(C)c1C(=O)Nc1ccc(OCc2ccccc2)cc1 7716168 WXOIWAUTLXFCNP-UHFFFAOYSA-N 322.364 4.123 0 50 DIAA OC[C@@]1(Cc2cccc(Cl)c2)CCCN(C2CCCCC2)C1 14972271 FQIRDTIXHWALDZ-LJQANCHMSA-N 321.892 4.290 0 50 DIAA Cc1c(Cl)cccc1NC(=O)c1c(N)sc2c1CCC2 17031452 CGBLOGMBOJEAJT-UHFFFAOYSA-N 306.818 4.033 0 50 DIAA Cc1ccc2[nH]c(=O)c(N3CCCCC3)c(-c3ccccc3)c2c1 17945126 TXVQTWDVIVQUFK-UHFFFAOYSA-N 318.420 4.494 0 50 DIAA O[C@H](c1ccccc1)[C@@H](NCc1ccccc1)c1ccccc1 19944854 KKJGAZRIFJEPKA-LEWJYISDSA-N 303.405 4.251 0 50 DIAA in-vitro O=C(c1cc(-c2ccccc2)no1)N1CCC[C@H]1c1cccs1 21790736 OEQQNUKJBMMEIE-HNNXBMFYSA-N 324.405 4.380 0 50 DIAA COc1cccc([C@H]2CCN2C(=O)c2ccc3oc(C)cc3c2)c1 91365176 CFYWIYYXLDUDCM-GOSISDBHSA-N 321.376 4.337 0 50 DIAA CN1[C@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2 100042150 GIJXKZJWITVLHI-OALUTQOASA-N 307.437 4.418 0 50 DIAA investigational CC[C@@H]1C[C@H](CC(=O)Nc2ncccc2-c2ccccc2)CCO1 253426234 MAXJUDFQHNHLQU-NVXWUHKLSA-N 324.424 4.282 0 50 DIAA Clc1ccc2c(c1)[C@H](NCCc1ccc3c[nH]nc3c1)CC2 671301988 VNRBRVAVAUNWCX-QGZVFWFLSA-N 311.816 4.036 0 50 DIAA c1ccc(C(CNc2ncnc3c2CCC3)c2ccccc2)cc1 1184564279 VOGSCTPRRHJREN-UHFFFAOYSA-N 315.420 4.209 0 50 DIAA COc1ccc(CNC(=O)NCC[C@@H]2CCCC[C@H]2C)c(C)c1 1468815749 WICVHVAXRPZAMK-ZBFHGGJFSA-N 318.461 4.019 0 50 DIAA CC[C@H](C)N(Cc1ccsc1)C(=O)c1cc(Cl)cn1C 1506421994 MNTVILCETJPKQS-NSHDSACASA-N 310.850 4.181 0 50 DIAA OC[C@H]1CCC[C@@H](n2ccnc2-c2c(F)cccc2Cl)C1 1857730467 STEDKDCHMRCBSX-NWDGAFQWSA-N 308.784 4.066 0 50 DIAA Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1C 423592 FJOLCXHDKSIBGN-UHFFFAOYSA-N 310.328 4.350 0 50 DIAA Cc1ccc([C@@H](NC(=O)C(F)(F)F)c2ccccc2)cc1C 438148 KNIFHARTTIHJPU-HNNXBMFYSA-N 307.315 4.071 0 50 DIAA O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccs1 456954 KIEXESVVWYRPFM-UHFFFAOYSA-N 321.814 4.172 0 50 DIAA COc1ccc(-c2noc(-c3ccc(C)cc3C)n2)cc1OC 514647 YRPMRYDEWRYFPD-UHFFFAOYSA-N 310.353 4.038 0 50 DIAA COc1nc2c(C)cccc2cc1-c1noc(-c2cccs2)n1 528006 JSFLSTJPFZASAL-UHFFFAOYSA-N 323.377 4.330 0 50 DIAA O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccco1 2995291 OFYJTZHEMUTFQV-UHFFFAOYSA-N 322.295 4.479 0 50 DIAA C[C@@H](O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 5276000 AGHPIIDSYAFAJL-WJWSMDRJSA-N 316.485 4.227 0 50 DIAA CCc1ccccc1NC(=O)N1CCC[C@H]1c1c(C)noc1C 33270554 CDDYDLIOUOBBOK-INIZCTEOSA-N 313.401 4.223 0 50 DIAA FC(F)(F)Oc1cccc(Br)c1Br 143173025 QAZLZNWEMWXHGM-UHFFFAOYSA-N 319.902 4.110 0 50 DIAA CCC(=O)Nc1cc(NC(=O)c2sccc2Cl)ccc1C 822535035 VXMSPZJRYONJHB-UHFFFAOYSA-N 322.817 4.311 0 50 DIAA CCC1CCC(N(C)C(=O)c2scnc2C(F)F)CC1 875120851 GEFSCLPGRCOCHA-UHFFFAOYSA-N 302.390 4.122 0 50 DIAA CC[C@@H](C)Oc1ccccc1-c1nccn1C1CCOCC1 1857715662 BXFKARWNAOWZDX-CQSZACIVSA-N 300.402 4.079 0 50 DIAA O=C(Cc1ccc(F)cc1F)Nc1ccc(Cl)cc1Cl 136080 YWXRGMCTPWVMIZ-UHFFFAOYSA-N 316.134 4.453 0 50 DIAA Cc1cc(C)c(NC(=O)COc2ccccc2C)c(Cl)c1 145285 KIPLVFIYWRDEII-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Cc1ccc2nc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)sc2c1 181827 NESIPWZEOBVNIT-KGLIPLIRSA-N 308.406 4.347 0 50 DIAA COc1cc(NC(=O)/C=C/c2cccs2)c(OC)cc1Cl 473609 GGWAJEXXDVYJSN-AATRIKPKSA-N 323.801 4.071 0 50 DIAA O=C1CCC[C@@H](Sc2nnc(SC3CCCC3)s2)C1 1387004 FAQJMAPEWLKYCY-LLVKDONJSA-N 314.501 4.177 0 50 DIAA Cc1cc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2cc1O 8301643 HJZQSMHZYCFICH-UHFFFAOYSA-N 300.285 4.047 0 50 DIAA O=C(c1ccc2c3c(cccc13)CC2)[C@@H]1CCCN(CC2CC2)C1 11951824 JBPDRVHTSPXTOM-GOSISDBHSA-N 319.448 4.243 0 50 DIAA CCc1noc(C)c1C(=O)N[C@@H](C)c1ccc(C(C)C)cc1 13329081 RVUQYQQUODEBPO-LBPRGKRZSA-N 300.402 4.160 0 50 DIAA CS[C@@H](C)Cc1c(-c2ccccc2)ncn1Cc1ccccn1 65536696 VIKMDQFRKVJGPO-HNNXBMFYSA-N 323.465 4.287 0 50 DIAA Cc1cccc(O[C@@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1 241171060 KDXPRDVRXSGOII-DKYLXPRQSA-N 315.457 4.093 0 50 DIAA C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1nc(-c2ccccc2)cs1 241634646 PNZSPJCUAAIPNT-YYWXWVFPSA-N 312.438 4.033 0 50 DIAA Cc1nc2c(s1)CCC[C@@H]2CN(C)C(=O)c1cscc1C 328640925 XPNAGEDGBLGQFO-GFCCVEGCSA-N 320.483 4.014 0 50 DIAA Cc1nn(C(F)F)cc1-c1ccc([C@H](C)N2CCCC2)cc1 426504612 PSKOXLPGHYLVBA-ZDUSSCGKSA-N 305.372 4.410 0 50 DIAA C[C@@H](N[C@H]1CCCC1(F)F)c1nc(C(F)(F)F)cs1 672622298 WIMASDHFRNEEQD-RQJHMYQMSA-N 300.296 4.000 0 50 DIAA FC(F)(F)c1ccccc1-c1nccn1CC[C@H]1CCCOC1 1857670468 OXBSDVQYMPDZOK-CYBMUJFWSA-N 324.346 4.386 0 50 DIAA CC(C)c1nc(-c2nccn2-c2ccc(-c3cc[nH]n3)cc2)co1 1857690279 ZUNQBYPKYFBOAL-UHFFFAOYSA-N 319.368 4.041 0 50 DIAA Cc1cncc(NC(=O)N2CC[C@@H](C)C3(CCCCC3)C2)c1 1875260685 RQALUDPDNSMLDF-OAHLLOKOSA-N 301.434 4.214 0 50 DIAA CC1CCC(C2=NN(C[C@H]3CCCC3(F)F)C(=O)CC2)CC1 2325764805 NEKWDJXJAPYNLW-JXQTWKCFSA-N 312.404 4.227 0 50 DIAA Cc1nc2c(o1)CCC[C@H]2CC(=O)O[C@@H]1CCC=CCCC1 2325769412 RUCWGCSYASFDDG-LSDHHAIUSA-N 303.402 4.225 0 50 DIAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cccnc1 47037 YQRXTNQUPCQTPW-UHFFFAOYSA-N 301.560 4.294 0 50 DIAA CC[C@H](C)c1ccccc1NS(=O)(=O)Cc1ccccc1 318518 FEODNGJHFOPRNR-AWEZNQCLSA-N 303.427 4.142 0 50 DIAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1 444032 CUZMRJROZQLJML-CYBMUJFWSA-N 319.857 4.479 0 50 DIAA Cc1ccc(C)c(NC(=O)Cc2ccc(Br)cc2)c1 449756 SIEWUALBUDBRTF-UHFFFAOYSA-N 318.214 4.247 0 50 DIAA CC(=O)c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1 859940 ZBKJLRVAZLHCBW-UHFFFAOYSA-N 309.699 4.073 0 50 DIAA COCCCNCCCCOc1ccc(C(C)(C)C)cc1C 3000755 QRTSKUYNILRXQF-UHFFFAOYSA-N 307.478 4.078 0 50 DIAA CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2sc1=O 3149496 KRMBKNSOMHWYFC-OAHLLOKOSA-N 324.401 4.078 0 50 DIAA CN(C(=O)c1cc(-c2cccc(Cl)c2)on1)c1ccccc1 3908249 QRBCWMCVNMNWEX-UHFFFAOYSA-N 312.756 4.272 0 50 DIAA O=Cc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1 5065047 ZZOGYWNATMCKOQ-UHFFFAOYSA-N 309.148 4.163 0 50 DIAA CCc1cccc(C)c1NC(=S)Nc1cccc(OC)c1 6944679 BPEXRFYPUFJMQS-UHFFFAOYSA-N 300.427 4.375 0 50 DIAA O=C(CSc1ccccn1)Nc1ccccc1-c1ccccc1 8323764 ADWRGXCJYSOLDN-UHFFFAOYSA-N 320.417 4.479 0 50 DIAA CC(C)c1ccccc1NC(=O)c1sc2ncccc2c1N 10010100 YZXRGPIGPBENNN-UHFFFAOYSA-N 311.410 4.254 0 50 DIAA Cc1cccc(CN2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)n1 12305353 PJKOXLXTLPTDBD-HXUWFJFHSA-N 309.457 4.083 0 50 DIAA FC(F)(F)c1ccccc1[C@@H]1NCCc2c1[nH]c1ccccc21 19300565 HCJDUKIQGBZKBQ-INIZCTEOSA-N 316.326 4.422 0 50 DIAA O=C(O)c1cc(Cl)ccc1OCc1ccc(F)cc1Cl 35605615 SYBUVBBYDBBSTH-UHFFFAOYSA-N 315.127 4.410 0 50 DIAA Cc1ccc2nc([C@@H](NC3CCSCC3)C(C)C)[nH]c2c1 67673486 DVAQGAKYMSORIP-INIZCTEOSA-N 303.475 4.054 0 50 DIAA COc1cccc(Sc2cc(Br)ccc2C=O)c1 111525069 FATOOELYSSMSBH-UHFFFAOYSA-N 323.211 4.421 0 50 DIAA Clc1cccc(-c2cnc(CN3CCCC4(CC4)C3)o2)c1 186971138 JTSKRPQCSAFBQG-UHFFFAOYSA-N 302.805 4.371 0 50 DIAA Cc1cnccc1N1CCC(Oc2ccccc2Cl)CC1 192718501 AKUADAHENJQFJD-UHFFFAOYSA-N 302.805 4.091 0 50 DIAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc([C@H]2C[C@H]2C)o1 241383437 MVJSMEHGNQNKDU-IAISJRAMSA-N 310.397 4.380 0 50 DIAA O=C(O)c1cccc(CN2[C@H]3CC[C@@H]2C[C@H](c2ccccc2)C3)c1 263397421 GZOOJKKTUCZMPE-ACDBMABISA-N 321.420 4.295 0 50 DIAA C[C@@H]1CN(C(=O)c2ccc(OC(C)(C)C)cc2)CC(C)(C)C1 622505597 GSZMTSYUDMTQCY-AWEZNQCLSA-N 303.446 4.372 0 50 DIAA C[C@H]1C[C@@H]1c1ccc(/C=C/c2nc(CCC(F)(F)F)no2)o1 2325736140 VHHHVJVHJPPTGO-JAQYDWNVSA-N 312.291 4.451 0 50 DIAA Oc1ccc2cc(Br)ccc2c1Br 78026 VKESFYLPKHQOOA-UHFFFAOYSA-N 301.965 4.070 0 50 DIAA in-vitro O[C@@H](c1ccccc1)c1nc2ccccc2n1-c1ccccc1 228025 GMYLVBDBFFVRSW-IBGZPJMESA-N 300.361 4.107 0 50 DIAA COc1ccc(Br)cc1CNc1cccc(F)c1 280091 OREZRSFLHMTSDK-UHFFFAOYSA-N 310.166 4.209 0 50 DIAA Fc1ccccc1COc1ccccc1CNCc1ccncc1 360381 YBVSECASAQHRMH-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C)cc3n2)s1 374892 UJSMFAANBHFDJG-UHFFFAOYSA-N 311.332 4.347 0 50 DIAA C[C@H](NC(=O)c1ccccc1C(=O)O)c1cccc2ccccc12 395553 ZEKKAEAOTSMLNW-ZDUSSCGKSA-N 319.360 4.029 0 50 DIAA O=C(Nc1ccccc1)Nc1ccc2nc(S)sc2c1 407627 UDWJUXKVIVSDBS-UHFFFAOYSA-N 301.396 4.229 0 50 DIAA CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2)cc1 451255 JQAIFXGJODTNMO-GFCCVEGCSA-N 303.789 4.230 0 50 DIAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(F)cc1F 472633 FKSHORHWKKWRIP-UHFFFAOYSA-N 313.756 4.349 0 50 DIAA C[C@H](NC(=O)/C=C/c1c(F)cccc1Cl)c1ccccc1 474210 ATFJKEWEBZFRJP-IIANPFDCSA-N 303.764 4.370 0 50 DIAA O=C(NCCCc1ccccc1)C1(c2ccccc2)CCCC1 2054368 BLEILLJOQSXWDE-UHFFFAOYSA-N 307.437 4.247 0 50 DIAA CCCCn1nc(-c2ccccc2)c2nc3ccccc3nc21 2439929 GEWQIEWYEGXENC-UHFFFAOYSA-N 302.381 4.447 0 50 DIAA CCCOc1cccc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)c1 2849962 LJXLXXHQAFTXIL-AQTBWJFISA-N 321.376 4.128 0 50 DIAA C[C@@H]1CCCCN1c1ccc(NC(=O)c2ccccc2F)cc1 4865853 BWAKUJQKHLRTND-CQSZACIVSA-N 312.388 4.457 0 50 DIAA C[C@@H]1CCCCN1C(=O)c1cc(Br)ccc1Cl 16603072 VZSOUFPTVXUZEC-SECBINFHSA-N 316.626 4.117 0 50 DIAA O=c1c(CNc2cccc(F)c2)coc2ccc(Cl)cc12 23282275 QYQNMMRFTDGDPW-UHFFFAOYSA-N 303.720 4.198 0 50 DIAA Cc1cccc(CN(Cc2ccccc2)Cc2nccs2)n1 55131805 QCPOWJNUIVNZDA-UHFFFAOYSA-N 309.438 4.049 0 50 DIAA Cc1ccc(-c2noc([C@@H](C)n3ccnc3C(C)(C)C)n2)cc1 67643457 UWYQNTHHHRJXNT-CYBMUJFWSA-N 310.401 4.148 0 50 DIAA O=C(Cc1ccccc1)NC1(Cc2ccccc2)CCCCC1 71767022 JJIFVWFSBPFRNN-UHFFFAOYSA-N 307.437 4.291 0 50 DIAA Cc1cnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 71770390 AJGWMYOZJXYWHX-UHFFFAOYSA-N 307.784 4.185 0 50 DIAA Cc1ccc(F)c(-c2nn3c(C(C)C)nnc3s2)c1Cl 71777348 RPEPKNOKWUCTIL-UHFFFAOYSA-N 310.785 4.077 0 50 DIAA CC[C@@H](c1cccnc1)N(C)C(=O)c1ccc2oc(C)cc2c1 215302624 FTBHKKOWIXHZEC-KRWDZBQOSA-N 308.381 4.360 0 50 DIAA CCO[C@@H](C)c1ncc(-c2nc(-c3ccccc3F)no2)s1 225588997 GCAPCGYCKAJNQP-VIFPVBQESA-N 319.361 4.097 0 50 DIAA COc1cc(-c2cnc3cccc(F)c3c2)cc(OC)c1OC 1239643440 JDMZWBSOGLDIMX-UHFFFAOYSA-N 313.328 4.067 0 50 DIAA C[C@@H](N[C@@H](CC(=O)O)c1ccccc1)C1CCC2(CC1)CC2 2325789888 UNQBLUJZEJIJTQ-PBHICJAKSA-N 301.430 4.151 0 50 DIAA Brc1ccc2ncnc(Nc3ccccc3)c2c1 140100 RQFAJYPCPZEVHO-UHFFFAOYSA-N 300.159 4.136 0 50 DIAA CCc1ccccc1NC(=O)c1cc(Br)ccc1F 4542201 CGWPBLDZBAOEDU-UHFFFAOYSA-N 322.177 4.403 0 50 DIAA CC(=O)c1ccccc1OCCCCN1C[C@@H](C)C[C@@H](C)C1 4869881 AKHCKIKZYYLORN-IYBDPMFKSA-N 303.446 4.026 0 50 DIAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C1CCC1 12713683 LFSGQDGRWYGFCJ-UHFFFAOYSA-N 320.908 4.079 0 50 DIAA COc1ccc(-c2cccc(-c3nnc(C)s3)c2)c(OC)c1 67973589 IGJVATPPCHCEPB-UHFFFAOYSA-N 312.394 4.198 0 50 DIAA Cc1cccc(C)c1OC[C@@H](C)n1ccnc1-c1cccnc1 71750711 FIJSRZXUOGUAQT-MRXNPFEDSA-N 307.397 4.202 0 50 DIAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)Cc1ccc(F)cc1F)C2 101828356 YCVJKMKLQMOTHS-QITLCBANSA-N 308.368 4.265 0 50 DIAA CC(C)Oc1ccccc1-c1c[nH]c(C(=O)N2CCCCC2)c1 426470768 CFNOQAFSCDTUEK-UHFFFAOYSA-N 312.413 4.095 0 50 DIAA Cc1ccsc1C(=O)Nc1ccccc1CN1CCCCC1 828234795 STEUNZZYTHWEAJ-UHFFFAOYSA-N 314.454 4.295 0 50 DIAA O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2cccs2)[nH]n1 1667748458 ONRQITVMWDLXNL-UHFFFAOYSA-N 318.789 4.436 0 50 DIAA COc1cc(NC(=O)CCC2CCCCC2)cc(OC)c1OC 51425 QMAWZXAQBITBSV-UHFFFAOYSA-N 321.417 4.011 0 50 DIAA CC(C)COc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1 168267 HQOKLNSAGKMNMX-OAHLLOKOSA-N 309.409 4.313 0 50 DIAA O=C(Nc1cccc(Br)c1)[C@@H]1C[C@H]1c1ccccc1 409455 WMBYMNJEMSNTLP-LSDHHAIUSA-N 316.198 4.191 0 50 DIAA CCN(CC)C(=O)c1ccc(COc2ccc(Cl)c(C)c2)o1 468496 ZOTYTCHYQKVCTE-UHFFFAOYSA-N 321.804 4.302 0 50 DIAA CC(C)c1cc(C(C)C)c(S(=O)(=O)N(C)C)c(C(C)C)c1 565177 HVTFEFVXVXWDMS-UHFFFAOYSA-N 311.491 4.307 0 50 DIAA COc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 2846951 YNHOQXWIXZWXJD-AWEZNQCLSA-N 309.409 4.065 0 50 DIAA CCSc1ccccc1C(=O)NCc1ccc(Cl)cc1 2857535 CMJOETHQDXAANM-UHFFFAOYSA-N 305.830 4.382 0 50 DIAA CCCCSc1nnc(-c2ccc(Br)cc2)o1 2964508 PCOVPHVJYCZHSF-UHFFFAOYSA-N 313.220 4.391 0 50 DIAA O=C1OC2(c3ccccc3CCc3ccccc32)c2ccccc21 4792617 UYEISUBWLXKOMF-UHFFFAOYSA-N 312.368 4.248 0 50 DIAA COc1ccc(C[C@@H](C)NCCc2ccc(Cl)cc2)cc1 6416433 PLDURCBEFFSVNI-CQSZACIVSA-N 303.833 4.112 0 50 DIAA CCc1ccccc1NC(=O)Nc1ccc(Br)cn1 6715469 TXEIFGDUFYAKIW-UHFFFAOYSA-N 320.190 4.051 0 50 DIAA CC[C@H](C)N(Cc1ccncc1)Cc1cnc2ccccc2c1 55108256 FVUBECQKVFAFRG-INIZCTEOSA-N 305.425 4.431 0 50 DIAA Cc1ccc([C@@H]2CCCCN2C(=O)CCc2cscn2)cc1 172665329 FCVILVWKWWNCRA-KRWDZBQOSA-N 314.454 4.138 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)Nc1ccc2sncc2c1 189219065 UCVWIGXFGXSVCD-UHFFFAOYSA-N 315.398 4.044 0 50 DIAA Cc1ccc(O)cc1C(=O)N[C@H](C)c1csc2ccccc12 1640273303 SLKCIRPIWMMLGP-GFCCVEGCSA-N 311.406 4.406 0 50 DIAA Cc1nc(CN(C)C(=O)c2c(C)sc3ccccc23)cs1 1857705910 AETSUWPQYMWXAL-UHFFFAOYSA-N 316.451 4.247 0 50 DIAA O[C@H](Cn1ccnc1)c1cccc(-c2ccc3c(c2)CCCC3)c1 2325854770 TZULUEIPCGVDJF-OAQYLSRUSA-N 318.420 4.163 0 50 DIAA Clc1ccccc1[C@H]1C[C@@H](c2cccs2)Nc2ncnn21 222724 QOAMIYOJENZPKL-QWHCGFSZSA-N 316.817 4.139 0 50 DIAA Cc1ccc(NC(=S)NC(=O)c2ccccc2C)cc1Cl 309469 VEKHQVNTNMXCIU-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc(Cl)c2C)c(C)c1 362530 VMCDZVJOYYETTM-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Cc1cc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 371701 HZVPZEBRWXJBOH-UHFFFAOYSA-N 309.818 4.066 0 50 DIAA COc1ccc(OC)c(NC(=O)Nc2cccc(Cl)c2)c1 444967 VOIJLWNHSAGAJO-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA Cc1ccccc1-c1noc(-c2cccc(Br)c2)n1 446001 HCVRRIQRXXCPPJ-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA O=C(NC(=S)Nc1cccc2ccccc12)c1cccc(F)c1 452171 HBYWNMYFGWTXRJ-UHFFFAOYSA-N 324.380 4.106 0 50 DIAA CO[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 612247 IQTDSHKHJQIECX-AWEZNQCLSA-N 309.287 4.032 0 50 DIAA CCCOC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1 1771270 HZDKCDRSVJCOOX-UHFFFAOYSA-N 317.772 4.159 0 50 DIAA CCOc1ccc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2c1 2673970 YFCQDYWCKNCIBJ-UHFFFAOYSA-N 310.349 4.176 0 50 DIAA biogenic COc1ccc(-c2cc(C)nc3c(-c4ccccc4)cnn23)cc1 2870658 DNXIOVRFAHLVLH-UHFFFAOYSA-N 315.376 4.380 0 50 DIAA CCCN(CCC)C(=S)NC(=O)c1ccc(C(C)(C)C)cc1 2872336 BKTKVBLOZOFHJM-UHFFFAOYSA-N 320.502 4.121 0 50 DIAA CCOCCOC(=O)Nc1cc(Cl)c(Cl)cc1Cl 3086130 RYYRVHJHWLPMDU-UHFFFAOYSA-N 312.580 4.232 0 50 DIAA Cc1ccc(C(=O)NC(=S)Nc2ccccc2Cl)cc1C 4310101 GKPJEUSYDVDGPG-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA COc1ccc(C(=O)CCNc2ccc(C(F)(F)F)cc2)cc1 6713255 DDYIUSAOZYMJHN-UHFFFAOYSA-N 323.314 4.399 0 50 DIAA Cc1cc(NC2CCCC2)n2ncc(-c3ccc(F)cc3)c2n1 21799033 XOZGKWITVKFFQP-UHFFFAOYSA-N 310.376 4.198 0 50 DIAA Fc1ccc(CC[C@@H]2CCCN(c3nccs3)C2)c(F)c1 72418667 GWORSFOAONSZNV-LBPRGKRZSA-N 308.397 4.271 0 50 DIAA Cc1cc(NC(=O)Cc2ccsc2C)ccc1Br 170604801 UMRKMZVAKGPABC-UHFFFAOYSA-N 324.243 4.309 0 50 DIAA CCC(CC)(CO)CN(C)Cc1cc(F)cc(C(F)(F)F)c1 1506409313 GNMYEWVIPARLIP-UHFFFAOYSA-N 321.358 4.075 0 50 DIAA OCCCCN[C@H]1CCCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840445 APELHARSBWSKBO-CJNGLKHVSA-N 316.272 4.382 0 50 DIAA COc1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1 137590 LYUKENSPVKLNOI-UHFFFAOYSA-N 310.275 4.358 0 50 DIAA O=C(O)c1ccccc1-c1ccccc1C(=O)c1ccccc1 400321 WAQLLKFBGYDVPQ-UHFFFAOYSA-N 302.329 4.283 0 50 DIAA in-vitro C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCCC[C@@H]1C 461329 YPLJIJRQNDNTDH-QWRGUYRKSA-N 316.228 4.162 0 50 DIAA O=C(COC(=O)c1ccc(F)cc1)c1ccc2ccccc2c1 461957 QHQVVXJVQIJGAF-UHFFFAOYSA-N 308.308 4.019 0 50 DIAA COc1ccc(C=O)cc1COc1c(Cl)cccc1Cl 2536942 XYCPUBJXMFFJPH-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA COCCCNCCCOc1ccc(Cl)cc1C(C)(C)C 3002163 HPECOWXNRPSDOW-UHFFFAOYSA-N 313.869 4.033 0 50 DIAA COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1C 9140084 PHSUIFHWJMXZGQ-UHFFFAOYSA-N 323.436 4.099 0 50 DIAA O=C(Nc1ccc(F)cc1)Nc1ccc(CN2CCCC2)cc1 13325218 UFEBOLZJOBCSPF-UHFFFAOYSA-N 313.376 4.066 0 50 DIAA C[C@H]1CCC[C@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C1 19788256 CCQYDTDTHNYNAO-YJBOKZPZSA-N 306.881 4.036 0 50 DIAA Cc1cc2cccc(NC(=O)N(C)CCC[C@H]3CCCO3)c2o1 299801914 YVXKTQXPFALEBW-HNNXBMFYSA-N 316.401 4.164 0 50 DIAA O=C(Nc1nccc(-c2ccccc2)n1)[C@@H]1CCCC2(CC2)C1 622775014 CZKLHGLDPRNLHC-OAHLLOKOSA-N 307.397 4.053 0 50 DIAA CC(C)Oc1ccnc(CSCC[C@@H]2COC(C)(C)C2)c1 1875332951 RZYRQVIDMMFDDT-AWEZNQCLSA-N 309.475 4.307 0 50 DIAA Cc1ccc(NC(=O)OC(C)(C)C)c(F)c1Br 1875338762 KWVWUZIZCFMVSV-UHFFFAOYSA-N 304.159 4.244 0 50 DIAA Cc1nc2c(s1)CCC[C@H]2CNCc1ccc2cccnc2c1 2325740737 LRRPQXPFEFAHII-INIZCTEOSA-N 323.465 4.209 0 50 DIAA O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1ccc(Cl)cc1 70975 VOLTZPOVAKCPOT-USFYMYEYSA-N 309.752 4.350 0 50 DIAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(C)=O 149441 JKGBLAYJCAXEKM-UHFFFAOYSA-N 317.410 4.167 0 50 DIAA Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl 386312 DYHAMRNAHTWYKY-UHFFFAOYSA-N 316.813 4.439 0 50 DIAA in-vitro O=C(O[C@H]1CCC[C@@H](OC(=O)c2ccccc2)C1)c1ccccc1 400533 LUHWFDHJAVCJAJ-HDICACEKSA-N 324.376 4.012 0 50 DIAA Cc1nc2ccccc2c2c1C(=O)N(CCC1=CCCCC1)C2=O 469264 KZSLTCCXVXTCOE-UHFFFAOYSA-N 320.392 4.030 0 50 DIAA COc1ccc(-c2nn(-c3cccc(Cl)c3)cc2C=O)cc1 732162 NTBYMFYGYKKYLM-UHFFFAOYSA-N 312.756 4.014 0 50 DIAA O=C1C(Nc2ccccc2)=C2CCCC=C2N1c1ccccc1 1422805 OIVZGTZREZTGCT-UHFFFAOYSA-N 302.377 4.467 0 50 DIAA Cc1ccc(SCCNC(=S)Nc2ccc(F)cc2)cc1 2782757 YXFLVHOMNLXUCF-UHFFFAOYSA-N 320.458 4.213 0 50 DIAA Cc1cc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)no1 2828288 IAPUGXZSJDWXNE-QGZVFWFLSA-N 324.405 4.455 0 50 DIAA Cc1sc(NC(=O)Cc2cccs2)nc1-c1ccccc1 10778568 ZZSNUXJEPHOYEE-UHFFFAOYSA-N 314.435 4.361 0 50 DIAA CC(C)(C)C(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1 12112225 KUGGNIKKANQDJS-CYBMUJFWSA-N 309.400 4.182 0 50 DIAA COc1cccc(NC(=O)N2CCC[C@H]2c2ccccc2F)c1 36620438 LNCHQZIPQVRSTD-KRWDZBQOSA-N 314.360 4.203 0 50 DIAA CC(C)(C)OC(=O)Nc1cccc(-c2ccccc2C(=O)O)c1 40449469 KHXCCLSJKVUBSB-UHFFFAOYSA-N 313.353 4.399 0 50 DIAA CC(C)[C@@H](C)N(Cc1ccco1)Cc1nc2ccccc2n1C 55309648 XRIUGZCOJNNHGP-OAHLLOKOSA-N 311.429 4.213 0 50 DIAA Cc1c(Br)cnn1CC12CC3CC(CC(C3)C1)C2 144912407 PUAWFEXCUFIIIZ-UHFFFAOYSA-N 309.251 4.170 0 50 DIAA CC(=O)N1c2ccc(Cl)cc2[C@@H]2OCC[C@@H]2[C@H]1c1ccco1 239165130 NMSSETOEIBVUBW-OAUYIBNBSA-N 317.772 4.118 0 50 DIAA O=C(c1noc2c1CCCCC2)N1CCCC[C@H]2CCCC[C@@H]21 240756962 HVROPIAPQONISQ-ZBFHGGJFSA-N 316.445 4.128 0 50 DIAA CC(C)(C(=O)Nc1cncc2c1CCC2)c1cccc(Cl)c1 2325849924 FYYQZEMPRQYBCX-UHFFFAOYSA-N 314.816 4.140 0 50 DIAA COc1cc(C=O)ccc1OCc1ccc(Cl)c(Cl)c1 151824 PPEPVYKSGCVTIW-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA CCN(CC)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O 8855121 GXKHEWGQIZFJCT-UHFFFAOYSA-N 306.409 4.350 0 50 DIAA C[C@@H]1CCc2sc(C(=O)Nc3ccc(Cl)cn3)cc2C1 16605119 AWYWTYKJKOBJGT-SECBINFHSA-N 306.818 4.174 0 50 DIAA Cc1nc(-c2nccn2[C@H](C)Cn2ccc3ccccc32)co1 71767854 USXNDBOHDOBGTM-CYBMUJFWSA-N 306.369 4.062 0 50 DIAA Cc1ccc(Cl)cc1CN[C@@H](c1ncc[nH]1)c1cccs1 195127644 YQRZABJCJBXTQT-OAHLLOKOSA-N 317.845 4.312 0 50 DIAA Nc1c(Cl)cc(Nc2ncnc3ccc(F)cc23)cc1Cl 301931984 ONKYNPPGHNMWKM-UHFFFAOYSA-N 323.158 4.402 0 50 DIAA C[C@@H]1CC[C@H](NC(=O)N2CC[C@@H](c3ccccc3)C2)[C@H](C)C1 303667999 WOMFDRRJJULQTJ-AHCXZYCDSA-N 300.446 4.010 0 50 DIAA O=C(NCC[C@@H](c1ccc(F)cc1)c1ccco1)C1CC=CC1 670466118 GSDFQURBVUUIQM-KRWDZBQOSA-N 313.372 4.023 0 50 DIAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccccc2C)c1 360177 QTNZYFRUMYRTOZ-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA COc1cc(C(=O)Nc2ccc(C)c(C)c2)ccc1OC(F)F 375181 UDWKVCWUEXSMBB-UHFFFAOYSA-N 321.323 4.166 0 50 DIAA C[C@H](CCc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1 475281 DMYHGQCQFUINQR-ATGUSINASA-N 313.828 4.491 0 50 DIAA CCCc1c(C)nc2c(Cl)cccc2c1SCC(=O)O 2942829 GYDHEVRYABOFTE-UHFFFAOYSA-N 309.818 4.326 0 50 DIAA CCOc1cc(CNCc2ccccc2)cc(Cl)c1OC 4657533 IEUUDUNQQOQHLD-UHFFFAOYSA-N 305.805 4.037 0 50 DIAA Cc1ccccc1CCN1CCC[C@H](CN(C)CC(C)(C)C)C1 11767895 PKHJDEZZQLFRPM-LJQANCHMSA-N 316.533 4.227 0 50 DIAA Cc1cccc(-c2nnc(NC(=O)Nc3ccccc3)s2)c1 18101554 NWEHKNQZKDRMED-UHFFFAOYSA-N 310.382 4.158 0 50 DIAA O=C(Cn1ccc2ccc(F)cc21)Nc1ccccc1Cl 20714792 XPHSTVBAYJGVKR-UHFFFAOYSA-N 302.736 4.073 0 50 DIAA CC(=O)N[C@H]1C[C@@H](c2cc(C)c(C)cc2C)O[C@@H](C(C)(C)C)C1 65395517 LFPQINJHTJICCG-YTQUADARSA-N 317.473 4.383 0 50 DIAA C[C@H](c1cccc(-c2nccc3ncccc23)c1)N1CCCC1 65431536 BUUASUONKXFGFW-OAHLLOKOSA-N 303.409 4.454 0 50 DIAA CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(F)cc1Cl 71279517 DGTVZPPFRDWTBA-NSHDSACASA-N 307.756 4.380 0 50 DIAA Cc1cc(C)c(NCc2noc(C(C)C)n2)cc1Br 186024046 GWNZDHMFJIZPNT-UHFFFAOYSA-N 324.222 4.184 0 50 DIAA CCCC(C)(C)N(Cc1cccs1)C(=O)C1CCOCC1 253392970 LOQIIXRYSVEZGW-UHFFFAOYSA-N 309.475 4.082 0 50 DIAA CCCc1occc1C(=O)Nc1ccc(Oc2cnccn2)cc1 253397187 KQOVRSUNGSKYOC-UHFFFAOYSA-N 323.352 4.067 0 50 DIAA Cc1ccccc1-c1ccc(NC(=O)N2CCCC[C@H]2CO)cc1 299781105 SQLQYLYLRAZJBS-SFHVURJKSA-N 324.424 4.041 0 50 DIAA Cc1noc(C)c1-c1noc([C@H]2CCC[C@@H](C(F)(F)F)C2)n1 333739151 VJJIDMBJYSMPAQ-VHSXEESVSA-N 315.295 4.178 0 50 DIAA C[C@@H]1CCCN1Cc1ccc(-c2ccccc2CO)cc1Cl 426387607 GCRHNOYNGFSMDR-CQSZACIVSA-N 315.844 4.484 0 50 DIAA Cc1nn(C(F)F)cc1-c1ccc([C@@H](C)N2CCCC2)cc1 426504611 PSKOXLPGHYLVBA-CYBMUJFWSA-N 305.372 4.410 0 50 DIAA Cc1nc(C(C)(C)C)sc1[C@@H](C)NCc1cccc(N)c1 665233220 BTBYODVHILGERN-LLVKDONJSA-N 303.475 4.182 0 50 DIAA Cc1coc(-c2cccc(NC(=O)C[C@@H]3CCCC3(F)F)c2)n1 934624207 AIAGPAZDXUOROH-ZDUSSCGKSA-N 320.339 4.414 0 50 DIAA CCSc1ccccc1NC(=O)CCCn1nc(C)cc1C 952979836 OZWOKNBOUUNCBP-UHFFFAOYSA-N 317.458 4.031 0 50 DIAA O=C(c1ccc(-c2ccncc2F)cc1)N1C[C@H]2CCC[C@@H](C2)C1 1565515549 JVPPEJVQGKFFOB-GJZGRUSLSA-N 324.399 4.150 0 50 DIAA c1nc(Nc2ccc(OCC3CCCCC3)cc2)c2nc[nH]c2n1 2325824060 NTZAHPPKLVAJEF-UHFFFAOYSA-N 323.400 4.056 0 50 DIAA CCc1cnccc1C(=O)O[C@H]1C[C@@H](Sc2ccccc2)C1 2325855289 QSQCHIXNHYBYSR-FZNQNYSPSA-N 313.422 4.124 0 50 DIAA Oc1cccc(CN2CC3(CCC3)c3c(F)cccc32)c1F 2325865175 QIWBTJXFKKMQBK-UHFFFAOYSA-N 301.336 4.112 0 50 DIAA O=C(NCc1ccccc1)c1sc2ccccc2c1Cl 38563 HAQNRGLIVANIPI-UHFFFAOYSA-N 301.798 4.485 0 50 DIAA Cc1ccc(NC[C@@H](O)Cn2c(C)c(C)c3ccccc32)cc1C 111645 ABXXOQUNFUOENU-LJQANCHMSA-N 322.452 4.348 0 50 DIAA CCOc1ccc(-c2csc(NC(=O)C(C)(C)C)n2)cc1 143306 HXADXJSNLZLEKM-UHFFFAOYSA-N 304.415 4.193 0 50 DIAA CC[C@@H](C)OC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1 238495 IVZMXWBCICHAOQ-CYBMUJFWSA-N 312.365 4.234 0 50 DIAA CC1CCC2(CC1)NC(=S)c1c(sc3c1CC[C@@H](C)C3)N2 441502 OXYJBAKNPJBJDZ-VVHFOWEKSA-N 320.527 4.470 0 50 DIAA COc1ccc(CNC23CC4CC(CC(C4)C2)C3)c(OC)c1C 4838081 JDLPYLDGTFDZFQ-UHFFFAOYSA-N 315.457 4.071 0 50 DIAA CC[C@H](C(=O)n1cc(C(=O)OC)c2ccccc21)c1ccccc1 4845088 SALPJSYTWMGGKL-HNNXBMFYSA-N 321.376 4.262 0 50 DIAA CCc1ccccc1NC(=O)COc1ccccc1C(F)(F)F 4869371 RTUUMORSENPZDZ-UHFFFAOYSA-N 323.314 4.285 0 50 DIAA Cc1ncsc1CCN(C)Cc1ccc([C@@H]2CCCO2)s1 72463758 SOQYMHKAFLWDMS-AWEZNQCLSA-N 322.499 4.039 0 50 DIAA Cc1ccc(C)c(CC(=O)Nc2ccccc2CN2CCCC2)c1 76131858 KOHKQWUXFLZDKC-UHFFFAOYSA-N 322.452 4.080 0 50 DIAA C[C@@H](c1cnccn1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1 184545355 QIUCQUHFQNWFIC-ZDUSSCGKSA-N 324.403 4.038 0 50 DIAA CC(C)c1nc(CN2CC=C(c3ccc(F)cc3)CC2)co1 216367691 MZGHPNCCMDRPLC-UHFFFAOYSA-N 300.377 4.226 0 50 DIAA CCCCN1C(=O)C2=C(CCCC2)[C@@H]1N[C@@H]1CCC[C@@H](C)[C@H]1C 252444369 LXUSKGIXOLRPLI-OHDICMOHSA-N 318.505 4.240 0 50 DIAA O=C1CCCc2cc(NCc3cc4ccccc4[nH]3)ccc2N1 683928557 SMJAZVNJKPNZSU-UHFFFAOYSA-N 305.381 4.055 0 50 DIAA CC[C@@H](c1ccccn1)N(C)C(=O)c1ccc2oc(C)cc2c1 952989075 UMSJOAXBEMSHSN-KRWDZBQOSA-N 308.381 4.360 0 50 DIAA O=C(N[C@H]1CCc2ccc(O)cc21)c1cc2ccccc2cc1F 1301041161 JEWAPDDACZWTIY-IBGZPJMESA-N 321.351 4.102 0 50 DIAA Nc1nnc(-c2ccc(Oc3ccc(F)cc3)cc2Cl)s1 1772717721 AYPRXACTVDNXDR-UHFFFAOYSA-N 321.764 4.372 0 50 DIAA Cc1ccc(-c2nccn2CC[C@@H]2CCCCO2)c2cccnc12 1857692721 QQBSSPSKFFOUOM-INIZCTEOSA-N 321.424 4.366 0 50 DIAA CN(C(=O)c1csc(C2CCCCC2)c1)C1CCOCC1 2325763838 HUIHCHYKNBWLEF-UHFFFAOYSA-N 307.459 4.047 0 50 DIAA Cc1c(Cl)cccc1NC(=O)COc1ccc(Cl)cc1 63639 NVJLSTITRSJCET-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA C[C@H]1CCCCN1C(=O)C1c2ccccc2Oc2ccccc21 117273 HTLFQRUPHBECMP-AWEZNQCLSA-N 307.393 4.325 0 50 DIAA Cc1cccc(Cl)c1NC(=O)OCc1ccc2c(c1)OCO2 397329 XWGPLOHZRPABBX-UHFFFAOYSA-N 319.744 4.126 0 50 DIAA COc1ccccc1NC(=O)c1ccc(-c2csc(C)n2)cc1 468650 BISWQQFCGDRMNJ-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA CCOc1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1 611155 CWEWQEWTHPLGFN-UHFFFAOYSA-N 318.804 4.103 0 50 DIAA O=C(Nc1cccc(C(=O)NC2CCCCC2)c1)c1ccccc1 795389 LPYVLJQANYJRNO-UHFFFAOYSA-N 322.408 4.001 0 50 DIAA CCOc1cccc(OCCCOc2ccccc2C(C)=O)c1 2985719 GNGXADAVOHDDIS-UHFFFAOYSA-N 314.381 4.136 0 50 DIAA S=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCCC1 4819237 LJLGKHVQISRMSK-UHFFFAOYSA-N 320.461 4.461 0 50 DIAA Fc1ccccc1Cn1c(-c2cscn2)nc2ccccc21 4993270 XCARHZZSOUKYQO-UHFFFAOYSA-N 309.369 4.347 0 50 DIAA CC(C)OC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1 10773341 WDAQNJPYVDXUON-UHFFFAOYSA-N 317.772 4.158 0 50 DIAA CCc1ccccc1NC(=O)c1sc(-c2cccnc2)nc1C 16625010 IGSATJKEGUCGMR-UHFFFAOYSA-N 323.421 4.328 0 50 DIAA COc1ccc(-c2cccc(-c3ccn(C4CCCC4)n3)c2)nn1 20863998 QXXGCZGSCPBMQG-UHFFFAOYSA-N 320.396 4.131 0 50 DIAA CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cccc(Cl)c1Cl 22781208 SXXGGFSUGFMPFD-UHOFOFEASA-N 314.256 4.291 0 50 DIAA Cc1ccc2nc(C)cc(C(=O)N3CC[C@H]3c3ccccc3)c2c1 77564041 XVABLTQEVIYMSX-FQEVSTJZSA-N 316.404 4.439 0 50 DIAA C[C@H]1[C@H](C)CCC[C@H]1NC1CCN(CCc2ccccc2)CC1 299872818 NOOVCEBGGLCWNR-LVCYWYKZSA-N 314.517 4.108 0 50 DIAA COc1cccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c1 598533435 TXJZRDIHKPQONG-UHFFFAOYSA-N 320.270 4.431 0 50 DIAA Cc1ncc(Cl)c(NCC[C@@H]2CCCCN2C2CCCC2)n1 1704325226 GMILEZWZGPVULE-HNNXBMFYSA-N 322.884 4.038 0 50 DIAA Cc1c(-c2nccn2CC[C@@H]2CCCOC2)oc2ccccc12 1857672748 FXAOYHLAZHCBEY-HNNXBMFYSA-N 310.397 4.421 0 50 DIAA Fc1ccc(-c2nccn2CC[C@H]2CCCOC2)c(Cl)c1 1857713829 PJLPJDTWDKBJEZ-GFCCVEGCSA-N 308.784 4.159 0 50 DIAA CCOc1ccccc1NC(=O)CSc1ccc(C)cc1 379739 KCJNQUCKTWSVDJ-UHFFFAOYSA-N 301.411 4.125 0 50 DIAA COc1ccccc1O[C@@H](C)C(=O)Nc1cccc(Cl)c1C 459026 IQJIQNMQMSHISG-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA c1cnc(Nc2nc(-c3ccc4ccccc4c3)cs2)nc1 613476 UXPSCBKPRNMVSD-UHFFFAOYSA-N 304.378 4.497 0 50 DIAA O=C(CCCOc1ccc(Cl)cc1)Nc1ccccc1F 1775880 RBRDGRHWPWNPNR-UHFFFAOYSA-N 307.752 4.277 0 50 DIAA CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl 2037493 KIIVFWSIMRWBKW-UHFFFAOYSA-N 311.592 4.225 0 50 DIAA in-vitro CCC[C@H](CCC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O 2195375 ZCHSAWPSSWERHA-SECBINFHSA-N 318.200 4.213 0 50 DIAA Nc1ccc2nc(SCCOc3ccccc3)sc2c1 2578319 OIHNFEJZERIEQC-UHFFFAOYSA-N 302.424 4.050 0 50 DIAA O=C(O)c1ccc(-c2ccc(Br)cc2Cl)o1 4869921 QIUJJLXAWQDFMX-UHFFFAOYSA-N 301.523 4.061 0 50 DIAA Fc1cccc(Cl)c1COc1cccc(-c2cc[nH]n2)c1 5942081 VNOSYSKGIXGACZ-UHFFFAOYSA-N 302.736 4.448 0 50 DIAA COc1cccc(CNC(C)C)c1OCc1ccccc1Cl 10435837 FNMRIWJHLWRMEO-UHFFFAOYSA-N 319.832 4.426 0 50 DIAA C[C@@H](CN1CCC[C@@H](c2ccccc2)C1)n1cnc2ccccc21 19112193 QFKDUXSSMSKSKN-PKOBYXMFSA-N 319.452 4.477 0 50 DIAA Cc1cc(C)c2ccc(NC(=S)Nc3ccccc3)nc2n1 45068471 KPEOYGRCIFZSJN-UHFFFAOYSA-N 308.410 4.056 0 50 DIAA Cc1cc(CN[C@@H](c2ccccc2)C(C)(C)CO)ccc1Cl 225636493 JTUVNEDFJOWXJT-SFHVURJKSA-N 317.860 4.498 0 50 DIAA Cc1nnc(COc2ccc(OCc3ccccc3)cc2)s1 358554795 KXWQKWZOGFHURF-UHFFFAOYSA-N 312.394 4.005 0 50 DIAA C[C@@H](Cc1nnc(-c2cccc(C(F)(F)F)c2)o1)C(F)F 1875283428 RUPWZXZRHUQWGW-ZETCQYMHSA-N 306.234 4.199 0 50 DIAA CC(C)=CCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3 403707 AUULRFIBROMINP-UHFFFAOYSA-N 304.773 4.280 0 50 DIAA CCc1ccc(OCC(=O)Nc2ccc3ccccc3c2)cc1 444349 MVEVBZSOMOQJLF-UHFFFAOYSA-N 305.377 4.420 0 50 DIAA C[C@@H]1C[C@@H](C)CN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1 466417 JRWAILAMARFHDK-CHWSQXEVSA-N 309.837 4.002 0 50 DIAA COc1ccc(C)cc1NC(=O)Nc1ccccc1SC 612210 GZQRUCCOFJBEQC-UHFFFAOYSA-N 302.399 4.370 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)[C@H](C)Cn1nc(C)c(C)c1C 8714356 NDGLAEHNIVDBRF-LLVKDONJSA-N 319.836 4.045 0 50 DIAA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]12C 12652879 TTWYUPSVWLOIRF-GTYQWKCWSA-N 316.441 4.060 0 50 DIAA biogenic Cc1cccc([C@H]2CCCN2C(=O)c2cc(-c3ccco3)on2)c1 15835867 SFMHHRYXEMCQRI-MRXNPFEDSA-N 322.364 4.220 0 50 DIAA Cc1ccc([C@@](O)(CNCc2ccccc2)c2ccccc2)cc1 19205303 YLQPEUXBTQONJV-JOCHJYFZSA-N 317.432 4.021 0 50 DIAA Cc1cccc(N2CCN(Cc3ccccc3Cl)CC2)c1C 55544014 PHABOMYZNCBNPZ-UHFFFAOYSA-N 314.860 4.279 0 50 DIAA CC[C@H]1CCCCN1CCCNC(=O)Nc1ccc(Cl)cc1 72115907 QBEPVZBWCMZTGM-INIZCTEOSA-N 323.868 4.116 0 50 DIAA FCCn1ccnc1-c1cnc(-c2cccc3ccccc23)nc1 77422080 PQCIQVIKIOCOLO-UHFFFAOYSA-N 318.355 4.130 0 50 DIAA Cc1cc(CN(C)CCCc2c(Cl)cccc2Cl)no1 170616035 UFSKZJMINPWIAU-UHFFFAOYSA-N 313.228 4.354 0 50 DIAA Cc1c(NC(=O)N[C@H]2CCCc3ccccc32)cccc1N(C)C 180163779 YVLIYDCBFONIQB-SFHVURJKSA-N 323.440 4.260 0 50 DIAA Cc1nc(C(C)C)sc1C(=O)NCCCOC1CCCCC1 215606536 JYCXGEILUBKAJI-UHFFFAOYSA-N 324.490 4.044 0 50 DIAA O=C(Nc1ccc(C2CCC2)cc1)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21 489758663 HLRIVKQAEPRVPQ-XUVXKRRUSA-N 318.420 4.414 0 50 DIAA Cc1cc(C(=O)Nc2nc3ccccc3n2C2CCCC2)ccn1 684051061 IOCKENDCSZROFV-UHFFFAOYSA-N 320.396 4.107 0 50 DIAA Cc1cnn(C2CCCC2)c1NC(=O)[C@H]1C[C@@H]1c1ccccc1 1616077335 OXALWUJUMZKPAT-SJORKVTESA-N 309.413 4.049 0 50 DIAA Cc1sc2nc(SCC3C[C@H]4C[C@@H]4C3)nc(N)c2c1C 1656215846 XBGZSLDCNNJVOV-QWRGUYRKSA-N 305.472 4.029 0 50 DIAA CCCC[C@@H]1CN(Cc2cccc3cnccc23)C[C@H](C2CC2)O1 2356165822 PRDGOQPMSIAYKB-TZIWHRDSSA-N 324.468 4.404 0 50 DIAA Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1 73603 HZSGAYAXILDRBE-UHFFFAOYSA-N 324.409 4.280 0 50 DIAA Cc1nc(-c2cccc(NC(=O)c3cccs3)c2)cs1 169484 YRDMXSJJLXYYBY-UHFFFAOYSA-N 300.408 4.432 0 50 DIAA Cc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)Nc3ncnn32)cc1 406788 ODWSPKDUUDFACC-SJORKVTESA-N 324.815 4.386 0 50 DIAA Clc1cccc(-c2nn3c(-c4ccccc4)nnc3s2)c1 553401 RAFNTAGTNPTONO-UHFFFAOYSA-N 312.785 4.173 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C)cc1C 860437 AMFBMHOBOGVZTL-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CC(C)c1cc(Br)ccc1OCCCn1ccnc1 4840980 CNAMWRBTIDBZGC-UHFFFAOYSA-N 323.234 4.238 0 50 DIAA O=[S@]1OC2(c3ccccc3Oc3ccccc32)c2ccccc21 5517395 ZGDBNQAFNZDXJE-HSZRJFAPSA-N 320.369 4.137 0 50 DIAA Cc1cccnc1NC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1 13745028 XJIRDMALBOXYIF-CYBMUJFWSA-N 318.804 4.066 0 50 DIAA O=C(O)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F 61703062 IEQHYJGUDCKCOU-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro CCc1nnc([C@@H](C)Nc2ccc(Oc3ccc(C)cn3)cc2)o1 170644427 ALOXDRLHABZNBR-CYBMUJFWSA-N 324.384 4.301 0 50 DIAA Cc1ccc([C@@H](C)C(=O)N(C)Cc2cnc3ccccc3c2)cc1 222285960 XKXWJIDPRBLFPH-MRXNPFEDSA-N 318.420 4.305 0 50 DIAA Nc1cc(C23CC4CC(CC(C4)C2)C3)ccc1Br 224859616 UWAKFYDYOLAOOX-UHFFFAOYSA-N 306.247 4.499 0 50 DIAA C[C@@H](c1ccsc1)c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1 299740234 XHKOZZZRKILHLU-DRZSPHRISA-N 306.431 4.202 0 50 DIAA O=C(c1sccc1C1CC1)N1CC(Cc2ccsc2)C1 622256316 KUWKYURUUBDCRV-UHFFFAOYSA-N 303.452 4.002 0 50 DIAA O=C(C[C@@H]1C=CCC1)Nc1ncc(-c2ccc(Cl)cc2)[nH]1 1875249284 NYBNVLYNGXIHRR-LLVKDONJSA-N 301.777 4.025 0 50 DIAA Cc1nc2ccccc2cc1CNC[C@@H](C)c1c(C)noc1C 2325800626 YHNQKXKODREWIL-GFCCVEGCSA-N 309.413 4.041 0 50 DIAA Cc1cc(OCC(=O)Oc2c(C)cccc2C)ccc1Cl 129529 PRVWIZKHIIPCGQ-UHFFFAOYSA-N 304.773 4.250 0 50 DIAA O=C(NCCC1=CCCCC1)c1ccccc1Br 259131 LYVUVKKFFNBISW-UHFFFAOYSA-N 308.219 4.069 0 50 DIAA Cc1ccc(C(=O)c2sc3nc(C)c(C)c(C)c3c2N)cc1 278732 LTCIMSFPRHLTQY-UHFFFAOYSA-N 310.422 4.343 0 50 DIAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)/C=C/c1cccs1 375524 MUSDVLUQTAVHHL-YPUOHESYSA-N 301.386 4.268 0 50 DIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1OC 442560 UURYXTNHXWGLGD-OAHLLOKOSA-N 319.788 4.145 0 50 DIAA Clc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1 527138 IIMHZAAXNQIHFJ-UHFFFAOYSA-N 312.785 4.173 0 50 DIAA CCC(=O)c1ccccc1OCCn1cnc2cc(C)c(C)cc21 1064950 DNWFHFCOUMRLSP-UHFFFAOYSA-N 322.408 4.325 0 50 DIAA Cc1cccc(-n2c(S)nnc2-c2ccc(Cl)cc2)c1 5784621 JRUNEWJUPLJDSS-UHFFFAOYSA-N 301.802 4.185 0 50 DIAA C[C@](O)(Cc1ccccc1)[C@H](c1ccccc1)c1ccccn1 71767150 QBEJZUUBBPSLBX-RTWAWAEBSA-N 303.405 4.207 0 50 DIAA CN(Cc1ccoc1)Cc1c[nH]nc1-c1cc2ccccc2o1 72407237 OZWYRFSKVAXZBL-UHFFFAOYSA-N 307.353 4.048 0 50 DIAA Cc1cc(C(=O)N2CCC[C@@H]2C(F)(F)F)c2cccc(C)c2n1 82109418 AQMPZJZGOIGUIX-CQSZACIVSA-N 322.330 4.019 0 50 DIAA O=C([C@@H]1CCCC(F)(F)C1)N1CCC[C@@H]1c1cccc(F)c1 253397162 OUEPHZISNFGOJW-UKRRQHHQSA-N 311.347 4.315 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257359184 YWYQTGBBEZQBGO-NGVHUDCCSA-N 320.517 4.387 0 50 DIAA O=C(CC1CC(c2ccccc2)C1)N(Cc1ccncc1)C1CC1 281188844 JHBFUHUKIRRTLL-UHFFFAOYSA-N 320.436 4.157 0 50 DIAA Cc1noc(C)c1-c1noc([C@H]2CCC[C@H](C(F)(F)F)C2)n1 333739148 VJJIDMBJYSMPAQ-UWVGGRQHSA-N 315.295 4.178 0 50 DIAA O=C(O)c1cccnc1-c1ccccc1OCc1cccc(F)c1 534661740 LOBACKWXWDOFOI-UHFFFAOYSA-N 323.323 4.165 0 50 DIAA c1cc(NCc2ccc(C3CCC3)cn2)cc(-c2cc[nH]n2)c1 1875300598 JWRROJJBEWNYTP-UHFFFAOYSA-N 304.397 4.351 0 50 DIAA CCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C)c1C 63572 URZHEBPMFRWYSZ-UHFFFAOYSA-N 309.431 4.060 0 50 DIAA COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(N(C)C)cc1 186168 HPMUSXUCGRJWBE-UHFFFAOYSA-N 322.408 4.216 0 50 DIAA Cc1cccc(C(C)C)c1NC(=O)/C=C/c1ccc2c(c1)OCO2 376455 VLPXSTAONULBRJ-CSKARUKUSA-N 323.392 4.499 0 50 DIAA O=c1oc2ccccc2cc1-c1nc(-c2ccc(Cl)cc2)no1 386273 VVJWPKLEGJSIJG-UHFFFAOYSA-N 324.723 4.163 0 50 DIAA CCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1OCC 434626 XNWFUTGLRGWDJV-UHFFFAOYSA-N 313.397 4.353 0 50 DIAA CC(C)C(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 447498 AXZKLPKVGXKCFJ-UHFFFAOYSA-N 312.394 4.263 0 50 DIAA O=C(O)[C@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1 6550503 KDHATOHQYYFMNE-OAHLLOKOSA-N 317.797 4.410 0 50 DIAA in-vitro Cn1c(-c2csc3c2CC[C@H](C(C)(C)C)C3)n[nH]c1=S 6563421 ITZRENALTDLJBF-VIFPVBQESA-N 307.488 4.357 0 50 DIAA CC[C@@H]1CCCCN1C(=O)Nc1ccc(Br)cc1 6730943 ZULCXIGYUUCBIN-CYBMUJFWSA-N 311.223 4.246 0 50 DIAA CCc1cc(-c2n[nH]c(C)c2-c2ccccc2)c(O)cc1OC 6962213 RECIOBDCTQXWRP-UHFFFAOYSA-N 308.381 4.329 0 50 DIAA CC(C)c1ccc(N[C@H]2CCCN(C(=O)c3ccoc3)C2)cc1 11937829 BERZSKNMVUINED-SFHVURJKSA-N 312.413 4.120 0 50 DIAA Cc1nn([C@@H](C)C2CC2)c2nc(-c3ccc(O)c(Cl)c3)[nH]c12 20452127 ATMIHQVLOYRGSM-VIFPVBQESA-N 316.792 4.065 0 50 DIAA Cc1ccc(-c2cc(O)c3c(c2)CN(CC(C)C)CCO3)s1 67757240 LBNDCXLPGNGDCA-UHFFFAOYSA-N 317.454 4.280 0 50 DIAA COc1cccc([C@@](C)(O)[C@@H](c2ccccc2)c2ccccn2)c1 71767176 JRBOISJIUHBCSV-LEWJYISDSA-N 319.404 4.130 0 50 DIAA Cc1ccc2c(C)c(C(=O)N3CCC[C@H]3c3cc(C)on3)oc2c1 92028759 NGDGNCSZAVCSLL-INIZCTEOSA-N 324.380 4.323 0 50 DIAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]12C 257358424 UGIARLNNAPRCPF-JJLQGZOSSA-N 316.485 4.205 0 50 DIAA Cc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 101836 MTTMWFIBZPZFSF-UHFFFAOYSA-N 316.209 4.103 0 50 DIAA COc1ccc(OC)c(CNc2ccc(Br)cc2)c1 267264 FIYZYWIORQZPDA-UHFFFAOYSA-N 322.202 4.078 0 50 DIAA CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCCCC1 462169 GLPJKHZQIMLZCY-UHFFFAOYSA-N 309.837 4.336 0 50 DIAA Cc1ccc(S[C@H](C)C(=O)Nc2c(F)cccc2F)cc1 621287 AVUHNGKKSVCRTQ-LLVKDONJSA-N 307.365 4.393 0 50 DIAA CCCCNCCOCCOc1ccccc1-c1ccccc1 3000586 HNGIURSRGBTUKQ-UHFFFAOYSA-N 313.441 4.139 0 50 DIAA OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1 4290243 JALVMPWRAMMHQY-UHFFFAOYSA-N 314.306 4.388 0 50 DIAA in-vitro CC1CCC(NC(=O)Nc2ccccc2Br)CC1 13745422 LAZAMHGLPFCEOY-UHFFFAOYSA-N 311.223 4.149 0 50 DIAA Cc1nn(C)c(C)c1CN1CCCC[C@@H]1CCc1cccs1 32561113 WUELLVLVCYURSI-MRXNPFEDSA-N 317.502 4.086 0 50 DIAA C[C@@H](CCn1cccn1)n1ccnc1-c1ccc(Cl)cc1 71763608 YXXOLLPIJKOAFI-ZDUSSCGKSA-N 300.793 4.051 0 50 DIAA CC1(C)CCCC2=C1C[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1C2 100469334 HUIBWWOGCNJTFS-HOTGVXAUSA-N 309.409 4.093 0 50 DIAA biogenic FC(F)(F)c1ccnc(N2CCCC[C@@H]2c2ccccc2)n1 225603190 DJCPQHLUDVLFSU-CYBMUJFWSA-N 307.319 4.227 0 50 DIAA CCC[C@@H](C(=O)NCC1(c2ccccc2)CCC1)c1ccccn1 225798684 NGKCONZXUZZBLW-GOSISDBHSA-N 322.452 4.203 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@H]1CCCC2=O 257345658 FIYKELYEIQYSKX-RAXJPPKFSA-N 304.474 4.349 0 50 DIAA Cc1cccc([C@@H](NC(=O)c2ccc(OC(C)C)cc2)C2CC2)n1 299767718 JVRKBTRRHSCART-IBGZPJMESA-N 324.424 4.058 0 50 DIAA C[C@@H]1C[C@@H]1CC(=O)N(Cc1cccnc1)c1ccc(Cl)cc1 361683472 VAYWTDSMCRUJSP-UKRRQHHQSA-N 314.816 4.314 0 50 DIAA O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1cc(C2CC2)nc2ccc(F)cc12 361717010 MNXOKNPRFFRSJN-RRUGBERISA-N 324.399 4.170 0 50 DIAA O=C(Nc1ccc([C@H](O)c2cccs2)cc1)C1CCCCC1 827726735 CLQLELRYEWPMFM-KRWDZBQOSA-N 315.438 4.349 0 50 DIAA Cc1nc2ccnn2c(-c2ccc([C@H](C)N3CCCC3)cc2)c1C 2356138882 RQESKSFGOXDOID-INIZCTEOSA-N 320.440 4.170 0 50 DIAA Cc1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 130074 MLVUWKFXWGBUDQ-UHFFFAOYSA-N 309.287 4.031 0 50 DIAA O=C(CCCCC1CCCCC1)N1CCC(c2cnc[nH]2)CC1 1537834 YTCGNPGLMAECND-UHFFFAOYSA-N 317.477 4.256 0 50 DIAA in-vitro CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 2999928 AHCYOTLTLQTPSU-UHFFFAOYSA-N 305.324 4.396 0 50 DIAA in-vitro C/C=C\c1ccc(OCc2nc3ccccc3n2C)c(OC)c1 4810395 HTCRFRFWYCVNPM-DAXSKMNVSA-N 308.381 4.194 0 50 DIAA Cc1ccccc1-c1noc(CSc2nc3ccccc3[nH]2)n1 4810537 WTTYEZJEFKKITQ-UHFFFAOYSA-N 322.393 4.214 0 50 DIAA Cc1ccc(N[C@H]2CCCN(C(=O)c3ccccc3)C2)cc1C 12436121 QEDHRPXEHWMJFS-IBGZPJMESA-N 308.425 4.020 0 50 DIAA CCCN1CCC[C@@H](c2[nH]ncc2-c2ccc(Cl)cc2)C1 20865522 YLZKLSKGAWXIKH-CQSZACIVSA-N 303.837 4.320 0 50 DIAA FC(F)(F)c1cccc(O[C@@H]2CCN(Cc3ccccc3)C2)c1 59542706 ODHZGSJONPTACX-QGZVFWFLSA-N 321.342 4.359 0 50 DIAA Fc1ccc([C@@H]2CCN2Cc2cncn2C2CCCCC2)cc1 243902107 BGCWIIWNUMHMLE-IBGZPJMESA-N 313.420 4.474 0 50 DIAA CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1OCc1cccc(F)c1 306145179 BINFGLCAVFSDPG-HZPDHXFCSA-N 323.408 4.178 0 50 DIAA COc1ccc([C@H]2CCCN2CCc2ccc3c(c2)CCO3)cc1 441197327 MLUNNIRDKIBTFI-HXUWFJFHSA-N 323.436 4.010 0 50 DIAA CC(C)Cc1ccc(CN2CCC(c3cc[nH]n3)CC2)s1 821459801 GRPATXCKMFKRDD-UHFFFAOYSA-N 303.475 4.049 0 50 DIAA CCC(CC)(CO)CN(C)Cc1cccc(F)c1C(F)(F)F 1506430874 YVQBGCQZVBUMJK-UHFFFAOYSA-N 321.358 4.075 0 50 DIAA C[C@H](CSc1ncc2c(n1)CCCC2=O)c1ccc(F)cc1 2325823298 NDRFOWMJUSLXPQ-LLVKDONJSA-N 316.401 4.031 0 50 DIAA CC(C)(C)Oc1ncc(-c2cccc(N)c2)c(OC(C)(C)C)n1 332385 AITAJTCIGFBEBY-UHFFFAOYSA-N 315.417 4.080 0 50 DIAA CSc1ccccc1C(=O)Nc1cccc(Br)c1 366626 PBAHIQRSEWRRAH-UHFFFAOYSA-N 322.227 4.423 0 50 DIAA O=C(CCC(=O)c1ccc(F)cc1)Nc1ccccc1Cl 559627 QBZNAHPTHOJLLS-UHFFFAOYSA-N 305.736 4.081 0 50 DIAA CCC[C@H](C)NC(=O)[C@H](C)Oc1cc(Cl)ccc1Cl 2773661 XXAXICZBUSAIEV-UWVGGRQHSA-N 304.217 4.066 0 50 DIAA COc1ccc(OCCOc2ccc(Cl)cc2Cl)cc1 2984786 FPIRWFPMCAWLLL-UHFFFAOYSA-N 313.180 4.460 0 50 DIAA Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)c(C)c1 6559126 AOYQZCXRZAXZTE-UHFFFAOYSA-N 309.818 4.066 0 50 DIAA Cc1cc(Cl)ccc1OCc1nc(-c2ccc(F)cc2)no1 6728600 KYJOTFNORQYPIH-UHFFFAOYSA-N 318.735 4.417 0 50 DIAA COc1ccc(C)cc1NC(=O)N[C@H]1CCCc2ccccc21 15933756 KTKLSHXIWDVDMF-INIZCTEOSA-N 310.397 4.203 0 50 DIAA O=c1nc(S[C@H]2C=CCCC2)[nH]c2sc3c(c12)CCCC3 17113244 AZVKLTCTXWUUHB-JTQLQIEISA-N 318.467 4.064 0 50 DIAA CN1CCC(CCN(C)Cc2cc3ccccc3s2)CC1 20149156 RRYZAHJKPFPLES-UHFFFAOYSA-N 302.487 4.065 0 50 DIAA CC1=C[C@@H](C)C(=O)NC(/C=C(/CC(F)(F)F)C(F)(F)F)=C1 43763752 LVFFKPFSYWDBMM-CPJBWDMUSA-N 313.241 4.024 0 50 DIAA CC(C)c1nc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2o1 67947099 JBPRTVIHTHTVPG-UHFFFAOYSA-N 315.394 4.022 0 50 DIAA CC(=O)c1cc(Cl)c(C(F)(F)F)cc1Br 263624415 QFVKFVBGPSCZOE-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CCCCOc1cc(F)ccc1-c1ccc(C(=O)NC2CC2)o1 534647861 LFWGWEZMSKNRSY-UHFFFAOYSA-N 317.360 4.157 0 50 DIAA C=CC(=O)Nc1ccc(OCc2cccc(C(F)(F)F)c2)cc1 1335298130 BEGCRNROBMEZKW-UHFFFAOYSA-N 321.298 4.409 0 50 DIAA CCCC[C@H](CCC)NC(=O)c1ccc2c(c1O)OC(C)(C)C2 1875357873 ZWMBMASVIURTLJ-AWEZNQCLSA-N 319.445 4.194 0 50 DIAA CC(C)c1ccc(OC[C@@H](C)NC(=O)c2cccs2)cc1 101708 KPZXOCOMNCZKIA-CYBMUJFWSA-N 303.427 4.069 0 50 DIAA O=C(Nc1ccccc1Cl)C1(c2ccccc2)CCOCC1 177857 PAQMILRRSGWXSG-UHFFFAOYSA-N 315.800 4.027 0 50 DIAA COc1ccc(C)cc1NCc1ccccc1Br 293157 VWIAWSBDZARBDP-UHFFFAOYSA-N 306.203 4.378 0 50 DIAA CCOc1ccc(NC(=O)Oc2cccc3cccnc23)cc1 399161 ZSOYXXPXQROEIJ-UHFFFAOYSA-N 308.337 4.244 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Oc1ccc2c(c1)CCC2 401893 IYCGNYFFNJSVBP-UHFFFAOYSA-N 317.772 4.448 0 50 DIAA O=C(/C=C/c1ccccc1Cl)Nc1nc2c(s1)CCCC2 474787 MKHXLMMNUFLDRZ-MDZDMXLPSA-N 318.829 4.327 0 50 DIAA C[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccncc1 611414 AEIKCMFXPQGJLK-SECBINFHSA-N 310.184 4.271 0 50 DIAA O=C(Nc1nccs1)c1ccc(CSc2ccccc2)o1 2708434 ZRWBLUCDUSOAFY-UHFFFAOYSA-N 316.407 4.281 0 50 DIAA CC[C@@H](C)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)[C@H](C)CC 2772704 WNLDUEJQTWWISC-HTQZYQBOSA-N 323.305 4.421 0 50 DIAA Cc1occc1-c1nnc2sc(-c3ccccc3Cl)nn12 4938883 ZGHXNYRBYMVZPA-UHFFFAOYSA-N 316.773 4.075 0 50 DIAA O=C(N[C@@H](c1ccccc1)c1cccc(Cl)c1)C(F)(F)F 4996929 ILQAUYGYJVFPHM-ZDUSSCGKSA-N 313.706 4.108 0 50 DIAA CC(C)c1noc([C@@H](C)N[C@H](C)Cc2ccc(Cl)cc2)n1 20515141 UXVQOURBLIWGRB-VXGBXAGGSA-N 307.825 4.128 0 50 DIAA C[C@@H](CCN(CCN(C)C)Cc1ccccc1)c1ccccc1 23282193 KQYBVUIVHKKTTK-IBGZPJMESA-N 310.485 4.244 0 50 DIAA O=C(Nc1ccccc1)c1ccccc1-c1nc2ccccc2[nH]1 71767226 JLXALHCNTWVWFS-UHFFFAOYSA-N 313.360 4.482 0 50 DIAA Cc1cc(C(=O)OCc2ccccc2)ccc1Br 167021072 SGLOQAVILGCIRP-UHFFFAOYSA-N 305.171 4.115 0 50 DIAA CCc1noc(C)c1[C@@H](C)N(C)Cc1cc(Cl)ccc1OC 170601002 LQAAFJPNVGVMAC-LLVKDONJSA-N 322.836 4.400 0 50 DIAA Cc1c(CN[C@@H](C)CC(C)(C)c2ccccc2)cc(C#N)n1C 237419922 DMSMKWSWZXBANX-HNNXBMFYSA-N 309.457 4.051 0 50 DIAA Cc1cnccc1CN(C/C=C/c1ccccc1)C[C@@H]1CCCO1 252479309 BCUDEFRCHRMFKG-OWLMGLOSSA-N 322.452 4.084 0 50 DIAA O=C(C[C@H]1CCc2ccccc21)Nc1ccnn1C1CCCC1 734387890 AKKHPSWDTYCIGW-OAHLLOKOSA-N 309.413 4.057 0 50 DIAA CC1(C)CCC(NC(=O)NCCC2Cc3ccccc3C2)CC1 1477999885 SAOXDGPEUMTUBS-UHFFFAOYSA-N 314.473 4.060 0 50 DIAA Cc1ccc(Cl)c(-c2nccn2CC[C@H]2CCCOC2)c1F 1857681448 FRJZPZJMWZPFOG-CYBMUJFWSA-N 322.811 4.468 0 50 DIAA O=C(CC(c1ccccc1)c1ccccc1)Nc1nccs1 30151 QDGXARSKRJIRJP-UHFFFAOYSA-N 308.406 4.304 0 50 DIAA O=C1c2ccccc2N[C@@H](c2ccccc2)N1c1ccc(O)cc1 87107 UOEPPEWHDGFYEQ-LJQANCHMSA-N 316.360 4.163 0 50 DIAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1nccs1 150785 FXDQRUUNUJEZOJ-ZDUSSCGKSA-N 324.405 4.216 0 50 DIAA Cc1ccc(NC(=O)c2ccc(Br)cc2)cc1C 246302 CAMXJGXZIZLCND-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA CCOC(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12 390293 HDFUKHDDJLQMDO-UHFFFAOYSA-N 309.321 4.232 0 50 DIAA Cc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1 573360 CDHAJNKEWXAYIV-UHFFFAOYSA-N 311.450 4.345 0 50 DIAA O=Cc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1 732151 FPCHEMJUINRVQX-UHFFFAOYSA-N 300.720 4.144 0 50 DIAA CCCCOc1ccc(C(=O)NCc2ccccc2Cl)cc1 2881129 DUTTZMOYHISUGO-UHFFFAOYSA-N 317.816 4.449 0 50 DIAA COCCOc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 9695597 PESSTSKJSKBSCO-UHFFFAOYSA-N 313.397 4.088 0 50 DIAA CC(C)NC(=O)c1cccc(NC(=O)c2ccc(C(C)C)cc2)c1 12138257 RVVMZEKNVYSVNB-UHFFFAOYSA-N 324.424 4.201 0 50 DIAA CC[C@@H](C)N(Cc1cccnc1)C(=O)c1cccc2cnccc12 55357699 RDFNMNGKCPLHAM-OAHLLOKOSA-N 319.408 4.071 0 50 DIAA CCC(CC)N[C@@H](C)c1nc(Cc2ccc(Cl)cc2)no1 158458298 LDUMCGRZIDGNAV-NSHDSACASA-N 307.825 4.153 0 50 DIAA C[C@H](Sc1ccccc1Cl)C(=O)N1CCC2(CCC2)C1 158904256 RUIIPCPJTZFJOT-LBPRGKRZSA-N 309.862 4.223 0 50 DIAA Cc1ccc([C@H]2CCCCN2C(=O)CCc2cscn2)cc1 172665331 FCVILVWKWWNCRA-QGZVFWFLSA-N 314.454 4.138 0 50 DIAA c1ccc(-n2ccnc2)c(CNc2ccc3ccccc3n2)c1 189752562 RLNFUYSOYOIKLP-UHFFFAOYSA-N 300.365 4.033 0 50 DIAA CC(C)OCc1cc(NC(=O)C2CCCCCC2)ccc1O 328593848 RLYZJLDYTVXZKJ-UHFFFAOYSA-N 305.418 4.226 0 50 DIAA Fc1ccccc1Oc1cc(CNCc2ccsc2)ccn1 362960460 NUYIDYZGJGSWRD-UHFFFAOYSA-N 314.385 4.364 0 50 DIAA CC[C@H](c1cccc(OC)c1)N(C)C(=O)CC1CC(F)(F)C1 451780157 LQEBSNKWVAFCKQ-OAHLLOKOSA-N 311.372 4.040 0 50 DIAA O=C(OCc1ccccc1)c1cccc(NC(=O)C2CCCC2)c1 729964489 BHPKMKJTNLQDAI-UHFFFAOYSA-N 323.392 4.172 0 50 DIAA Cc1cc(NC(=O)[C@]23CCCC[C@@H]2CC(F)(F)C3)cnc1C 1875328803 NFUVHVRRFWRHFL-CJNGLKHVSA-N 308.372 4.243 0 50 DIAA O=C(Cc1ccccc1)Nc1ccc(Oc2cccnc2)cc1 316841 CDBOSNALFRSCCD-UHFFFAOYSA-N 304.349 4.055 0 50 DIAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C1CC1 348358 YBOIVWBDZVQDFG-UHFFFAOYSA-N 321.423 4.002 0 50 DIAA O=C(O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 4087732 HJDASZASOCACNB-UHFFFAOYSA-N 322.408 4.038 0 50 DIAA CCN(c1ccccc1)S(=O)(=O)c1c(C)c(C)cc(C)c1C 4821046 LIUIXHNCIVIXHK-UHFFFAOYSA-N 317.454 4.135 0 50 DIAA CCc1ccc(NC(=O)N2C[C@@H](C)Oc3ccc(C)cc32)cc1 6842698 NNEPMSDKABRSAK-CQSZACIVSA-N 310.397 4.377 0 50 DIAA O=C(NCCc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 20457686 XHGXLWPXQBBPCW-UHFFFAOYSA-N 314.816 4.193 0 50 DIAA COc1cccc(OC)c1-c1nccn1-c1cc(F)ccc1C 67769677 PJRQDYTXEDZAMN-UHFFFAOYSA-N 312.344 4.004 0 50 DIAA CC(C)C(=O)Nc1ccc(N[C@H](C)C[C@@H]2CCCCCN2)cc1 261779667 RQXLXELYKFQCHK-QAPCUYQASA-N 317.477 4.004 0 50 DIAA CC[C@@H](C)NC(=O)c1ccc(-c2cnc(C(C)C)s2)cc1 534649226 QGJSDJPEIDHUPL-GFCCVEGCSA-N 302.443 4.462 0 50 DIAA COc1ccc(-c2cc(C)cc(CN3CCCC3)c2)cc1OC 1506400643 FPBCHKRTCYFJTK-UHFFFAOYSA-N 311.425 4.275 0 50 DIAA Clc1cc(Oc2ccccc2)ccc1CNCc1cocn1 1875356198 JOTQQOGRLAGGEI-UHFFFAOYSA-N 314.772 4.410 0 50 DIAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1 29311 DEYUGUMOVBRVJE-UHFFFAOYSA-N 300.667 4.006 0 50 DIAA CCOC(=O)c1cnc2c(C)cccc2c1NCc1ccccc1 97644 IRIOLKFVTIYHSK-UHFFFAOYSA-N 320.392 4.332 0 50 DIAA Cc1cc(C)n(-c2nc(C)nc3sc(-c4ccccc4)cc23)n1 102526 VWHMIPJTOPTRBK-UHFFFAOYSA-N 320.421 4.469 0 50 DIAA COc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1OC 144731 ZOSOZCFMNMUIQU-UHFFFAOYSA-N 315.398 4.069 0 50 DIAA Nc1cc(-c2nc3ccccc3s2)ccc1Br 235998 PUQXJWIRERSLRD-UHFFFAOYSA-N 305.200 4.308 0 50 DIAA CCc1cccc(CC)c1NC(=S)Nc1ccc(O)cc1 397677 UMHKCUVTOFKSSQ-UHFFFAOYSA-N 300.427 4.326 0 50 DIAA Cc1cc(OCC(=O)NC2CCCCCCC2)ccc1Cl 455296 CMVLUDOGGUCXSW-UHFFFAOYSA-N 309.837 4.256 0 50 DIAA Cc1ccccc1CSCC(=O)Nc1ccc(F)cc1F 1137605 ICLJDEQUKMFEAR-UHFFFAOYSA-N 307.365 4.145 0 50 DIAA O=C(/C=C/c1ccco1)Nc1nc2ccc(Cl)cc2s1 2589405 HXQKJNOFHRJOBV-GQCTYLIASA-N 304.758 4.195 0 50 DIAA Cc1cc(Cl)ccc1OCCCC(=O)NCc1cccs1 2658451 CQQDLKUKLDQNJB-UHFFFAOYSA-N 323.845 4.185 0 50 DIAA CC(C)Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)no1 3909110 BVIANHXDCDQYCC-UHFFFAOYSA-N 312.291 4.144 0 50 DIAA O=C(c1ccc(C(F)(F)F)cc1)[C@H]1CCCN(C2CCC2)C1 12707966 LEAPPSAWKDFVQW-ZDUSSCGKSA-N 311.347 4.153 0 50 DIAA Cc1ccc2oc(C(=O)N(C)[C@H](C)c3nccs3)cc2c1 65527407 JDBCIPSIEBJYDI-LLVKDONJSA-N 300.383 4.031 0 50 DIAA Fc1ccc2ncnc(NCc3ccc(F)c(Cl)c3)c2c1 170614832 OPNREXSITAKKQX-UHFFFAOYSA-N 305.715 4.174 0 50 DIAA O[C@@]12O[C@@]34CCCC[C@H]3C[C@@]13CCC[C@H]2C[C@H]1CCCC[C@@]13O4 239306165 GMYSGDXPXKUMOX-SCDLFQHWSA-N 318.457 4.131 0 50 DIAA Cc1c[nH]c(CN2CCOc3ccc(C4=CCCCC4)cc3C2)n1 299761530 UWAUOTQIFVMGIE-UHFFFAOYSA-N 323.440 4.070 0 50 DIAA C[C@H]1CCC[C@H](c2nc(-c3cccc(Cn4ccnc4)c3)no2)C1 329580138 POWLBZQCDYJROV-YOEHRIQHSA-N 322.412 4.275 0 50 DIAA Cc1cc(C[C@@H](C)N[C@H](c2ccc(C)o2)C2CCCC2)n[nH]1 678807734 JGFNMTGGNACQEB-XIKOKIGWSA-N 301.434 4.072 0 50 DIAA Fc1ccccc1C1CCN(C[C@H]2CCC3(CCC3)CO2)CC1 1615569511 MECFRAYCYQLYBR-QGZVFWFLSA-N 317.448 4.354 0 50 DIAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CN)cc1C 2050025144 VZFJVEHRNZRJRT-UHFFFAOYSA-N 321.424 4.095 0 50 DIAA CC(C)c1ccc(NC(=O)c2cncc(Br)c2)cc1 138202 TYRXHZZIANOXSC-UHFFFAOYSA-N 319.202 4.220 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C)c(C)c1 444998 QSMQVSDECZCIKB-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA OCCN(Cc1ccccc1)C1CCC(c2ccccc2)CC1 2499178 WSUMRKDJUJZBAH-UHFFFAOYSA-N 309.453 4.207 0 50 DIAA COc1ccc(CNCCc2cccc(F)c2)c2ccccc12 2734167 ZHQTZJLQOYMIPH-UHFFFAOYSA-N 309.384 4.320 0 50 DIAA Cc1cccc(OP(=O)(O)Oc2cccc(C)c2C)c1C 2981329 TYMZLIDQEUWXEL-UHFFFAOYSA-N 306.298 4.478 0 50 DIAA C[C@H](Cc1ccccc1)NC(=O)Cc1cccc2ccccc12 4917037 PXXDHBTZBHBBDE-MRXNPFEDSA-N 303.405 4.130 0 50 DIAA COc1ccc(O)c(-c2c(C)n[nH]c2-c2ccc(Cl)cc2)c1 6499443 JWUCGLNVBCCDOP-UHFFFAOYSA-N 314.772 4.420 0 50 DIAA CC[C@@H]1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1 12373358 NYQJCKNMOVSPQY-CQSZACIVSA-N 305.809 4.155 0 50 DIAA CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(C(C)C)cc1 13329083 RVUQYQQUODEBPO-GFCCVEGCSA-N 300.402 4.160 0 50 DIAA CC1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1 33559665 XLLSNCLTCNWCPJ-UHFFFAOYSA-N 305.425 4.321 0 50 DIAA CC[C@@H]1CN(Cc2sccc2C)Cc2cc(OC)ccc2O1 67433557 BKHLYRGAQCGVNI-OAHLLOKOSA-N 317.454 4.238 0 50 DIAA Cc1ccc2nc(C)cc(C(=O)N3Cc4ccccc4C3)c2c1 77320293 JKZXEVHXCHWJCT-UHFFFAOYSA-N 302.377 4.008 0 50 DIAA Fc1cc(-c2ccc(N3CCCCCC3)nn2)ccc1Cl 97775507 PODMZDJSPXVPGY-UHFFFAOYSA-N 305.784 4.317 0 50 DIAA Cc1cc([C@H]2CCCCN2Cc2coc(-c3ccccc3)n2)no1 97785560 CTGGOUPJHRMMBN-GOSISDBHSA-N 323.396 4.365 0 50 DIAA Cc1nc2ccc(N(C)C(=O)c3cccn3C(C)C)cc2s1 123785100 NRVMZPLFQUOCAC-UHFFFAOYSA-N 313.426 4.264 0 50 DIAA CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1F)c1cccnc1 534638610 VHAAXIUSVVXYJO-MRXNPFEDSA-N 320.795 4.391 0 50 DIAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)CC(C)C 376293 CIDMJDOEQHVPNH-UHFFFAOYSA-N 317.410 4.186 0 50 DIAA Cc1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1 452990 NFAOVVJHHZZFLS-UHFFFAOYSA-N 312.438 4.245 0 50 DIAA Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1Cl 611484 UYUULHPVZSKQKC-UHFFFAOYSA-N 304.733 4.021 0 50 DIAA Cc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1C 4478983 XTSGXPHQXBFAIK-UHFFFAOYSA-N 315.438 4.052 0 50 DIAA Nc1ccc(Cl)cc1[C@@](O)(c1ccccc1)C1CCCC1 4783469 QSCDWDKFJVHXEF-GOSISDBHSA-N 301.817 4.348 0 50 DIAA Cc1nn(-c2ccccc2)c2c1C(=O)C[C@@H](c1cccs1)C2 4992922 RVNDQDQLGPMKGP-ZDUSSCGKSA-N 308.406 4.155 0 50 DIAA Nc1c(C(=O)Nc2ccc3ccccc3c2)sc2ncccc12 10010342 KVWLQCKNYOYJDQ-UHFFFAOYSA-N 319.389 4.284 0 50 DIAA CCOC(=O)c1csc(-c2cc(Cl)cc(Cl)c2)n1 16678744 HVMLDBROWJVLEG-UHFFFAOYSA-N 302.182 4.294 0 50 DIAA in-vitro COCCN(Cc1nc(C(C)C)cs1)Cc1sccc1C 55154756 MFTGWZQOZUDPRG-UHFFFAOYSA-N 324.515 4.285 0 50 DIAA COc1ccccc1[C@@H]1CC(O)=Nc2c1cnn2C1CCCC1 71280343 WNQRRBLCYWZGQI-AWEZNQCLSA-N 311.385 4.130 0 50 DIAA COc1ccccc1[C@H]1CCCN1Cc1ccncc1Cl 75712271 RXVZBFXEIIKQSY-MRXNPFEDSA-N 302.805 4.081 0 50 DIAA c1ccc(Oc2cccc(-c3nc([C@@H]4CCOC4)no3)c2)cc1 96131405 ZWPAHCNZCHDNKE-CQSZACIVSA-N 308.337 4.033 0 50 DIAA CC[C@@H](c1ccccc1)[S@](=O)Cc1ncc(C)c(OC)c1C 170615918 JTOBSJIPDDZKNT-HTAPYJJXSA-N 317.454 4.107 0 50 DIAA C[C@@H](Nc1ccc(-c2cn3c(n2)CCCC3)cc1)c1cccnc1 182924037 GFOMSUAIGBFPRU-OAHLLOKOSA-N 318.424 4.455 0 50 DIAA CCCCc1nc(Cl)c(CN2CCC[C@@H]2c2nccs2)[nH]1 215651870 SLWFNXZTKGNIKU-GFCCVEGCSA-N 324.881 4.199 0 50 DIAA CC[C@H](NC(=O)C1[C@@H]2CCC[C@@H]12)c1ccccc1Br 230169774 LOYGNZRXGUBQLO-GYSYKLTISA-N 322.246 4.063 0 50 DIAA CC(C)c1nc2ccc(NC(=O)[C@@H](C(C)C)n3cccc3)cc2[nH]1 263587439 GXRBQMFTSCRVGV-QGZVFWFLSA-N 324.428 4.324 0 50 DIAA Cc1nc(-c2nc(O)c3c(-c4ccccc4)csc3n2)co1 345187117 HVGPLAAFIPBJMA-UHFFFAOYSA-N 309.350 4.027 0 50 DIAA CC(C)c1ccccc1[C@@H](C)NC(=O)N1CC(C)(C)OC[C@@H]1C 1875353650 BAMGVIFOARNXSS-LSDHHAIUSA-N 318.461 4.080 0 50 DIAA CN(C)C(=O)c1cccc(-c2ccccc2CC(F)(F)F)c1 1875360480 AYWCUNYXLSBFOQ-UHFFFAOYSA-N 307.315 4.160 0 50 DIAA Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccccc1 211482 GSMUXMUMERCXHJ-UHFFFAOYSA-N 306.394 4.040 0 50 DIAA aggregator O=C1C[C@@H](C(=O)Nc2ccc3ccccc3c2)C2(CCCCC2)O1 310599 QUFGMIBQKJGADM-KRWDZBQOSA-N 323.392 4.044 0 50 DIAA CCC(=O)Nc1sc(C)c(C)c1C(=O)Nc1ccc(C)cc1 314139 DAJKNLPGNFQHLB-UHFFFAOYSA-N 316.426 4.274 0 50 DIAA O=C(COc1ccc(Cl)cc1)Oc1cccc2ccccc12 358483 MSCUDGHVZWQICI-UHFFFAOYSA-N 312.752 4.478 0 50 DIAA OCc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1 455045 AWVAKWCQWOCSCB-UHFFFAOYSA-N 300.361 4.185 0 50 DIAA O=C1OC(c2ccccc2F)=N/C1=C\c1cccc2ccccc12 2891605 IJALZSNWEUNIGS-PDGQHHTCSA-N 317.319 4.323 0 50 DIAA CCCC[C@H](CC)CNC(=O)c1ccccc1Br 2988841 XDZKZPWWMWGIGX-LBPRGKRZSA-N 312.251 4.395 0 50 DIAA COc1cccc(-c2cc(C(=O)O)c3ccc(C)c(C)c3n2)c1 3756215 ZGNSSCMRFRROEI-UHFFFAOYSA-N 307.349 4.225 0 50 DIAA Cc1ccc2c(c1)c1c3n2CCN(C(=O)C2CCCC2)[C@@H]3CCC1 4710114 DIYDCFITZAOZEM-LJQANCHMSA-N 322.452 4.360 0 50 DIAA Cc1c([C@@H](C)NCC2CC2)cnn1-c1cccc2ccccc12 12058105 WPFZBCGQLLRFSZ-CQSZACIVSA-N 305.425 4.395 0 50 DIAA CC(C)=CCC[C@H](C)CN1CCC(CCC(=O)NC2CC2)CC1 12385478 LKMWOMUMLMDAFQ-KRWDZBQOSA-N 320.521 4.140 0 50 DIAA Cc1ccc(Cl)c(OC(C)(C)C(=O)N2CCC[C@@H](C)C2)c1 13745507 NQWFNPRDAFJBHA-CYBMUJFWSA-N 309.837 4.064 0 50 DIAA CC[C@@H](Nc1ncc(Cl)cn1)c1nc(C(F)(F)F)cs1 240407405 FLZPPXJLWIHPKH-SSDOTTSWSA-N 322.743 4.169 0 50 DIAA CCc1ccc([C@H]2CCCCN2c2nc([C@@H](C)OC)ns2)o1 367163876 FJTVEODKIUDWGG-DGCLKSJQSA-N 321.446 4.133 0 50 DIAA CC[C@](C)(NC(=O)NCc1cccc(C(F)F)c1)C(F)(F)F 1334608129 QPOGKCDJZUPASS-ZDUSSCGKSA-N 324.293 4.154 0 50 DIAA CCCCCc1nc(-c2sccc2C)n([C@@H]2CCOC2)n1 1772814017 FPLBFBFAXHHOQF-CYBMUJFWSA-N 305.447 4.009 0 50 DIAA Oc1n[nH]c(-c2cccc(-c3cccc(Cl)c3Cl)c2)n1 2325865552 HDOLPBOFBXJPEP-UHFFFAOYSA-N 306.152 4.151 0 50 DIAA CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(C)=O 151112 UVNTVMZIHCCEDS-UHFFFAOYSA-N 317.410 4.113 0 50 DIAA O=C(CCn1c(=S)oc2ccccc21)NC1CCCCCC1 224667 IBWZSTQHBUKDHU-UHFFFAOYSA-N 318.442 4.193 0 50 DIAA biogenic O=C(NCc1ccccc1Cl)C1(c2ccccc2)CCCC1 367081 PWMNVTFFYURTBV-UHFFFAOYSA-N 313.828 4.468 0 50 DIAA CCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1OCC 434445 SNPTXTOBQILMOW-UHFFFAOYSA-N 313.397 4.299 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2)cc1 451256 JQAIFXGJODTNMO-LBPRGKRZSA-N 303.789 4.230 0 50 DIAA COc1cccc(C(=O)N[C@H](C)c2ccc3ccccc3c2)c1 620307 RBXGTEUGWCLGFT-CQSZACIVSA-N 305.377 4.339 0 50 DIAA CCCCC1CCC(C(=O)Nc2ccc(C(=O)OC)cc2)CC1 2866562 NLCCJRFAVDLAQF-UHFFFAOYSA-N 317.429 4.408 0 50 DIAA c1ccc(-c2c[nH]c(SCc3nc4ccccc4[nH]3)n2)cc1 2873572 KMNNRQKRZMCVNJ-UHFFFAOYSA-N 306.394 4.245 0 50 DIAA Cc1c(Cl)cccc1NC1CCN(C(=O)CC(C)C)CC1 4817062 GQEUJOYSWMYDDF-UHFFFAOYSA-N 308.853 4.097 0 50 DIAA Cc1cc(O[C@H](C)c2nc(-c3ccccn3)no2)ccc1Cl 4870239 SHVJYQXVUKDGRQ-LLVKDONJSA-N 315.760 4.233 0 50 DIAA c1ccc(CN2CCC(NC3C4CC5CC(C4)CC3C5)CC2)cc1 4989489 NPKWIBDFHNKRIF-UHFFFAOYSA-N 324.512 4.065 0 50 DIAA COc1ccc(-n2cc(-c3ccc(Cl)cc3)sc2=N)cc1 5570198 JMTBVPVQFZTNNN-UHFFFAOYSA-N 316.813 4.347 0 50 DIAA Cc1cc(C)nc(NC(=O)C(c2ccccc2)c2ccccc2)c1 8548808 VEAUSIJIBQBMKK-UHFFFAOYSA-N 316.404 4.469 0 50 DIAA Oc1ccc(Br)cc1-c1ccnn1-c1ccccc1 13126472 HCGKUKCQPZDMJD-UHFFFAOYSA-N 315.170 4.007 0 50 DIAA CC(=O)c1cccc(NC(=S)NCc2ccc(Cl)cc2)c1 13797066 QTBVRIXZCVEULZ-UHFFFAOYSA-N 318.829 4.029 0 50 DIAA c1ccc(CSc2nc3nccc(-c4cccs4)n3n2)cc1 65363648 QTLSGTJRTPWEAZ-UHFFFAOYSA-N 324.434 4.145 0 50 DIAA C[C@H](CCCC(C)(C)O)n1ccnc1-c1ccc(O)c(Cl)c1 67973733 VGHDUETXYUWLAH-GFCCVEGCSA-N 322.836 4.411 0 50 DIAA Cc1cc(C)c(C(=O)N2CCC[C@@H](Nc3ccccc3)C2)cc1C 72140511 LRWAUYYLAMUAJT-LJQANCHMSA-N 322.452 4.329 0 50 DIAA Cc1ccncc1NC(=O)[C@@H](c1cccc(Cl)c1)C(C)C 176496260 AIEXTLCJBMNDNF-MRXNPFEDSA-N 302.805 4.422 0 50 DIAA C[C@@H](c1ccc(CN(Cc2cccc(O)c2)C2CC2)cc1)N(C)C 215361671 JDKPIQYEAFZGAH-INIZCTEOSA-N 324.468 4.179 0 50 DIAA C[C@]12CC[C@@H]3[C@H](C=CC4=C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@]21CCO1 253499792 NJVFRSJSXBLKOW-QYYVTAPASA-N 314.469 4.245 0 50 DIAA biogenic C[C@H](N[C@H](C)c1ccnc(O)c1)c1ccc(-c2ccncc2)cc1 340446049 IMVDQGWWZFGUMY-LSDHHAIUSA-N 319.408 4.261 0 50 DIAA CCN(CC)c1ccc(C(=O)N2CCc3cccc(C)c32)cc1 622413232 JOQFPNIEASHPGX-UHFFFAOYSA-N 308.425 4.044 0 50 DIAA CCC(F)(F)CNC(=O)c1cccc(-c2cccc(C)c2)c1 888096112 KFJBIFPRZFNTFN-UHFFFAOYSA-N 303.352 4.437 0 50 DIAA COc1ccccc1-c1ccc([C@@H](C)NCCC(C)(C)N)cc1 2325821848 FYRIXBMKDRBYJV-OAHLLOKOSA-N 312.457 4.140 0 50 DIAA Cc1cc(NC(=O)c2ccccc2F)ccc1Br 121405 IHSGUFPXDOOQLA-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA S=C(Nc1ccc(Br)cc1)NC1CCCCC1 315235 ILMQCIQWYBOPLV-UHFFFAOYSA-N 313.264 4.068 0 50 DIAA Cc1cccc(C(=O)Nc2ccc(Br)cc2C)c1 383493 ODEDJBKMTYAJRR-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA CC(C)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 453974 PKVGISMLAVOLOW-UHFFFAOYSA-N 320.392 4.352 0 50 DIAA COc1cccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)c1 1009123 VECQATGGKKNUFY-UHFFFAOYSA-N 307.349 4.225 0 50 DIAA Cc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1 3880300 NHSSBPJJMOVZJF-UHFFFAOYSA-N 303.412 4.333 0 50 DIAA CN(C(=O)c1cc(-c2ccc(Cl)cc2)on1)c1ccccc1 3907670 PZZWZPGJQGEABR-UHFFFAOYSA-N 312.756 4.272 0 50 DIAA Cc1cc(OCc2ccccc2F)c2c3c(c(=O)oc2c1)CCC3 4086353 QJHBVCQXVIJLDF-UHFFFAOYSA-N 324.351 4.308 0 50 DIAA C[C@@H]1C[C@@H](C)CN(CCOc2cccc(Cl)c2Cl)C1 4906437 YMHIDQHPRVTLET-VXGBXAGGSA-N 302.245 4.350 0 50 DIAA C[C@H](Cc1cccnc1)NCc1ccc2[nH]c3c(c2c1)CCCC3 12315881 NQZBRPVJMOQVCT-OAHLLOKOSA-N 319.452 4.163 0 50 DIAA Cc1ccc(N[C@@H]2CCCN(C(=O)c3ccccc3)C2)cc1C 12436119 QEDHRPXEHWMJFS-LJQANCHMSA-N 308.425 4.020 0 50 DIAA Cc1ccccc1C(=O)Nc1ccc(N2CCCCC2)c(F)c1 16579210 GDSBUYXTIHNRMU-UHFFFAOYSA-N 312.388 4.377 0 50 DIAA Cc1cc(OCCCCN2C[C@@H](C)O[C@H](C)C2)cc(C(C)C)c1 20166866 GTFXIXHZLGHJRL-QZTJIDSGSA-N 319.489 4.387 0 50 DIAA O=C(O)c1cc(-c2cccc(OC(F)(F)F)c2)ccc1F 61703061 VZDWAFXBXQOAEG-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro Cc1ccnc([C@H](Nc2nccc(C3CCCC3)n2)C2CC2)c1 71751983 WIAPBTNFSSKUHN-GOSISDBHSA-N 308.429 4.401 0 50 DIAA CC(C)c1nnsc1CN1CCC[C@@H]1c1ccc(F)cc1 72122324 IQPDTIVISJHZPI-CQSZACIVSA-N 305.422 4.138 0 50 DIAA CC(=O)c1ccc(Br)c(C(F)(F)F)c1Cl 263624965 VPTPIHUWJMOICQ-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)O 1857524419 MGMOLZNAUACBCR-DCHBRCABSA-N 318.457 4.011 0 50 DIAA CC(C)c1ccncc1NC(=O)[C@H]1Cc2ccc(Cl)cc21 2325794667 MISKMINKHDFUJQ-HNNXBMFYSA-N 300.789 4.137 0 50 DIAA Cc1cc(Oc2ccccc2F)nc(NCc2ccccc2)n1 73479 CJCUDSNXWJATTI-UHFFFAOYSA-N 309.344 4.329 0 50 DIAA CCOC(=O)[C@@H]1CCCCN1Cc1ccc(-c2ccccc2)cc1 240036 HFIVLNZCVWBGNM-FQEVSTJZSA-N 323.436 4.271 0 50 DIAA CC[C@@H]1C[C@](C)(c2csc(Nc3ccccc3)n2)OC1=O 345960 SWTBNNNBHYZFID-BDJLRTHQSA-N 302.399 4.075 0 50 DIAA CC[C@H](C(=O)Nc1nnc(CC(C)(C)C)s1)c1ccccc1 380302 RTIYNXAARRLWIN-ZDUSSCGKSA-N 317.458 4.259 0 50 DIAA CCCC(=O)Nc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1 578989 GBKNUFRKLIRHPF-UHFFFAOYSA-N 310.397 4.294 0 50 DIAA CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccccc1 1386422 YXRZPWSCYIXPDK-UHFFFAOYSA-N 320.348 4.113 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)c1cccnc1Cl 2753425 QRKGDFXORZSTPU-UHFFFAOYSA-N 300.667 4.006 0 50 DIAA O=C(NC1CCCCCCC1)c1c(F)c(F)c(F)c(F)c1F 2765506 OKLRABWLTIYCCJ-UHFFFAOYSA-N 321.289 4.225 0 50 DIAA CSc1ccccc1NC(=S)Nc1ccc(F)cc1F 2855487 XWOCXHSDHCXEHD-UHFFFAOYSA-N 310.394 4.496 0 50 DIAA CCc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1 9062779 JPZRDUVMCFXPNS-UHFFFAOYSA-N 322.452 4.100 0 50 DIAA O=C(Nc1cccc2cccnc12)c1cc(-c2cccs2)on1 32623226 CFIFIRAFZWMHOE-UHFFFAOYSA-N 321.361 4.204 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(Cl)c2)on1 47324975 XTIHDUHLYIMLGH-AWEZNQCLSA-N 319.792 4.314 0 50 DIAA Cc1ccc(Cl)c(NC(=O)N2CCC3(CCOCC3)CC2)c1 96142031 KGWCFBSFVKDLLA-UHFFFAOYSA-N 322.836 4.073 0 50 DIAA CC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccccc2C)cs1 97347024 ZVAQDRIDQGGWJM-MRXNPFEDSA-N 313.422 4.236 0 50 DIAA Cc1ncsc1CCC(=O)N1CCCCC[C@H]1c1ccco1 97522495 QZYRALCHNXWEFQ-AWEZNQCLSA-N 318.442 4.121 0 50 DIAA CC[C@@H]1CCCCCN1C(=O)NC[C@H]1CCCO[C@H]1C(C)(C)C 239475352 ANPREKXQZULBIR-BRWVUGGUSA-N 324.509 4.192 0 50 DIAA CC1(C)CC[C@](CO)(NCc2cccc(Cc3ccccc3)c2)C1 2325842098 OEZYOFKBJVGAEL-QFIPXVFZSA-N 323.480 4.308 0 50 DIAA COc1cccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c1 37674 BQVIHHJCRSSPKT-NSHDSACASA-N 321.829 4.468 0 50 DIAA CC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 60721 NAWKIVRBELKSAA-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA Cc1ccc(CCC(=O)Nc2ccc(SC(F)F)cc2)o1 92020 DWXZQXRBXUAZOT-UHFFFAOYSA-N 311.353 4.474 0 50 DIAA COc1cccc(OC)c1OCCCOc1cccc(Cl)c1 2984905 NEMPFLZRWPHOIL-UHFFFAOYSA-N 322.788 4.205 0 50 DIAA CCOc1cccc(OCCOc2cccc3cccnc23)c1 2986892 MEIZHRMEELIZIC-UHFFFAOYSA-N 309.365 4.091 0 50 DIAA Cc1c(-c2ccccn2)c(O)nn1-c1ccc(Cl)c(Cl)c1 4053854 SBWCQTDNVXSCPA-UHFFFAOYSA-N 320.179 4.255 0 50 DIAA CCCCc1ccc(NC(=O)NC2CCN(CCC)CC2)cc1 6730540 PKPISDVZVLXAII-UHFFFAOYSA-N 317.477 4.025 0 50 DIAA CSc1ccc(CN2CCN(c3ccccc3C)CC2)cc1 55542889 ZBJVJAVXHLRPPY-UHFFFAOYSA-N 312.482 4.039 0 50 DIAA COCCC[C@@H]1CCCCN1C(=O)c1cccc2cc(C)oc12 82108438 QZDICYKGVMENBT-INIZCTEOSA-N 315.413 4.163 0 50 DIAA Cc1ccc(CNc2ccc(-c3cn4c(n3)CCCC4)cc2)nc1 122109019 DQYRMLHKWWZAEX-UHFFFAOYSA-N 318.424 4.202 0 50 DIAA C[C@H](Nc1cccc(C[S@@](C)=O)c1)c1cc(F)ccc1F 170592779 GAICWSNNRCXICR-WIUDPPPLSA-N 309.381 4.016 0 50 DIAA COCCC[C@@H](C)C(=O)N1CCC[C@@H]1c1ccc(Cl)cc1 182370706 DBCYQTXEKBTZRH-CZUORRHYSA-N 309.837 4.066 0 50 DIAA O=C(NC1CC1)c1ccc(NCc2ccc3ccccc3c2)cc1 192745718 SWTKZEZJWHYBIV-UHFFFAOYSA-N 316.404 4.344 0 50 DIAA c1nc(N2CCCC2)sc1CN1CC[C@@H](C2CCCCC2)C1 216538734 STSSOJCIOLVWBJ-MRXNPFEDSA-N 319.518 4.146 0 50 DIAA CC(=O)Nc1c(OCc2ccc(C)cc2)n(C)c2c(C)cccc12 240412835 FOCFFSQSQOTTOY-UHFFFAOYSA-N 322.408 4.333 0 50 DIAA CC1(C)CN(C(=O)c2cccn2C2CC2)C[C@@H]1c1ccccc1 426526072 KFSHSWDRTLZJEW-QGZVFWFLSA-N 308.425 4.089 0 50 DIAA O=C(Nc1ccc2scnc2c1)C1=Cc2ccccc2OC=C1 827682851 HKLKTKSHDVLECK-UHFFFAOYSA-N 320.373 4.225 0 50 DIAA Cc1ncc(C(C)C)c(N(C)Cc2cc(-c3ccccc3)no2)n1 1506400108 AMVAVHPCCTVPQY-UHFFFAOYSA-N 322.412 4.200 0 50 DIAA COc1ccc([C@@H](C)NC(=O)Cc2cccc3ccccc23)cc1 59734 BNCZVBBMBGAYCM-OAHLLOKOSA-N 319.404 4.268 0 50 DIAA O=c1c2ccccc2nc2n1C1(CCCCC1)Cc1ccccc1-2 333908 QOMLWUGYYCHMTJ-UHFFFAOYSA-N 316.404 4.279 0 50 DIAA Cc1cccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1C 475115 KMRWBRKHMJWVEX-ZDUSSCGKSA-N 303.789 4.363 0 50 DIAA Cc1ccc(C(=O)N(C)c2ccccc2)cc1Br 615352 KRKADIPFHWXYIP-UHFFFAOYSA-N 304.187 4.034 0 50 DIAA O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ncccc2c1 2476285 AQTWMUUOCRXCPX-UHFFFAOYSA-N 324.339 4.189 0 50 DIAA aggregator CC[C@@H]1OC[C@H](COc2ccc(Oc3ccccc3)cc2)O1 6706987 ZDOOQPFIGYHZFV-ZWKOTPCHSA-N 300.354 4.009 0 50 DIAA biogenic CC[C@H](C)CN1CCOc2ccc([C@@H](O)CC(C)C)cc2C1 11910590 GFIHLSCKPHFVKK-YJBOKZPZSA-N 305.462 4.007 0 50 DIAA Cc1ccc([C@@H](NC(=O)c2ccccc2)c2cccnc2)cc1C 15839738 HMYDBLVTXGSPRP-HXUWFJFHSA-N 316.404 4.218 0 50 DIAA CCC(CC)NC(=O)Nc1nc(-c2ccccc2Cl)co1 170609590 FSZKQTBDQGTWEF-UHFFFAOYSA-N 307.781 4.305 0 50 DIAA COC[C@H](Nc1ccc(NC(C)=O)cc1)c1ccc(Cl)cc1 194154378 DXRNTBABYVTRCM-KRWDZBQOSA-N 318.804 4.098 0 50 DIAA O=C(Cc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O 217425279 AQPAFRFPNSPBKN-UHFFFAOYSA-N 304.345 4.190 0 50 DIAA CCn1c(S[C@@H]2C[C@H](C)O[C@H](C)C2)nnc1-c1cccs1 292563476 BWDUWHHXTLDIKS-GDNZZTSVSA-N 323.487 4.075 0 50 DIAA CC(=O)c1cc(F)c(NC(=O)[C@H](C)c2ccccc2)c(F)c1F 408514165 XYVABOOKHOZFDP-SECBINFHSA-N 321.298 4.049 0 50 DIAA CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)[C@@H]1CC12CCCCC2 426394754 XAWIZNDYHBYEKS-KRWDZBQOSA-N 323.440 4.006 0 50 DIAA COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 41706 UUUZQTCLEFHCGW-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA COc1cccc(-c2csc(NC(=O)C3CCCCC3)n2)c1 151139 XPRGBYNJINNXSX-UHFFFAOYSA-N 316.426 4.338 0 50 DIAA CSc1nc2ccccc2n1CCOc1ccc(Cl)cc1 179534 JHMYSVQWTZMPJZ-UHFFFAOYSA-N 318.829 4.491 0 50 DIAA COc1ccc(-c2noc(CCC3CCCCC3)n2)cc1OC 312249 GDYQRUJXJATNFQ-UHFFFAOYSA-N 316.401 4.267 0 50 DIAA Cc1ccc(S[C@H](C)C(=O)NCc2ccccc2Cl)cc1 555032 GUPJWCBNTANDBX-CYBMUJFWSA-N 319.857 4.445 0 50 DIAA C[C@@H](CCN1CCN(c2ccccc2F)CC1)c1ccccc1 2489713 BZYRGPLDDVQNDQ-KRWDZBQOSA-N 312.432 4.142 0 50 DIAA Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CCCC(C)C)c(C)c1 2743583 MNQJEWZIUJGGTI-INIZCTEOSA-N 311.491 4.105 0 50 DIAA O=C(NC1CCCCC1)c1cc(-c2cccc(Cl)c2)on1 3908238 PXEIUIZKDTYOGF-UHFFFAOYSA-N 304.777 4.058 0 50 DIAA Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(F)(F)F 4833816 XNNNPLZLSNCQMI-GFCCVEGCSA-N 323.314 4.420 0 50 DIAA O=C1OC(C23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccccc1 5060835 VYMQQCVHZWUDCW-MFOYZWKCSA-N 307.393 4.199 0 50 DIAA C[C@H]1CCC[C@@H](C)N1C(=O)Nc1ccc(Br)cc1 13320255 JXZZYWYECGUIJJ-PHIMTYICSA-N 311.223 4.244 0 50 DIAA CC(=O)c1sc2nc3c(c(-c4ccncc4)c2c1N)CCCC3 36559062 LPENBNJHFQESMR-UHFFFAOYSA-N 323.421 4.022 0 50 DIAA Cn1cc(CN2C[C@H]3CCC[C@@H]2C3)c(-c2cccc(Cl)c2)n1 59329667 OQJFZIHZBJLCCR-SUMWQHHRSA-N 315.848 4.115 0 50 DIAA Cc1cc2cccc(C(=O)N3CCC(c4ccncc4)CC3)c2o1 77285843 IDDUIBGKBJLALD-UHFFFAOYSA-N 320.392 4.156 0 50 DIAA C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 95937413 LWRJAHOWKXOLSQ-IYBDPMFKSA-N 309.240 4.041 0 50 DIAA CN(CCc1ccccn1)Cc1ccc([C@@H]2CCCCO2)s1 215236641 PPUBUBNEFOVJGZ-KRWDZBQOSA-N 316.470 4.059 0 50 DIAA Cc1nc(C2CC2)oc1C(=O)N1CCCCC[C@@H]1CC(C)C 252518146 ADZRPYJNHBYIJK-OAHLLOKOSA-N 304.434 4.291 0 50 DIAA CC[C@H]1C=CCN1C(=O)Nc1cccc(SC(F)(F)F)c1 299772846 CKCFOLUMHSSWPE-NSHDSACASA-N 316.348 4.481 0 50 DIAA O=C(N1CC=C(F)C1)N1C[C@H](c2ccccc2)Cc2ccccc21 1875360282 DMIKRZGCLMTCPL-QGZVFWFLSA-N 322.383 4.122 0 50 DIAA O=C(Nc1ccc(N2CCCC2)cc1)c1cc2ccccc2o1 37774 YCICUVSAPNUXBH-UHFFFAOYSA-N 306.365 4.285 0 50 DIAA COc1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1 151336 LQFOMQWSWSUWKE-UHFFFAOYSA-N 319.286 4.401 0 50 DIAA S=C(NCc1ccco1)Nc1ccc(Cl)cc1Cl 452629 KSXAHMHXIHFFQH-UHFFFAOYSA-N 301.198 4.073 0 50 DIAA COc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1 466839 SEBQYKNYWDBECD-UHFFFAOYSA-N 311.164 4.359 0 50 DIAA Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3 485045 KLVLLCHUXOIAKS-UHFFFAOYSA-N 313.451 4.304 0 50 DIAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(F)cc1 569380 ICLBTYNISFPRMU-UHFFFAOYSA-N 318.779 4.332 0 50 DIAA CCn1c2ccccc2c2cc(NC(=O)C(F)(F)F)ccc21 2874023 ASFXOPCVODXQIM-UHFFFAOYSA-N 306.287 4.315 0 50 DIAA Cc1ccc([C@H]2C[C@@H]2c2nnc(S)n2Cc2ccccc2)cc1 6556801 BAFJXKRILKTZMP-SJORKVTESA-N 321.449 4.195 0 50 DIAA Cc1nc(S[C@H](C(=O)N[C@@H]2CCCC[C@H]2C)C(C)C)oc1C 240278361 DQRDZYSCMZZZDQ-DFBGVHRSSA-N 324.490 4.103 0 50 DIAA C[C@@H]1c2ccccc2CN1C(=O)CCc1ccc2ccccc2n1 362852414 BIVSTPOOQKKJEN-OAHLLOKOSA-N 316.404 4.271 0 50 DIAA CCC1(CC)CCCN(C(=O)c2ccc(O)c(Cl)c2)CC1 622549554 DZRLPLNJSKOGBH-UHFFFAOYSA-N 309.837 4.478 0 50 DIAA CN(C)C(=O)c1cccc(-c2cccc(-c3ccncc3)c2)c1 1239925200 CTCJLEZPXBPIGN-UHFFFAOYSA-N 302.377 4.117 0 50 DIAA C[C@@H]1Cc2cccc(C(=O)Nc3cc(F)cc(Cl)c3)c2O1 1265900131 VAFKBJQQYMHNLQ-SECBINFHSA-N 305.736 4.055 0 50 DIAA CCCO[C@@H]1CCCN(Cc2ccc(-c3ccccn3)cc2)C1 1506416779 LXAAUMLOYTYFJT-LJQANCHMSA-N 310.441 4.140 0 50 DIAA C[C@H](c1cccs1)N(C)C(=O)C1=Cc2ccccc2OC=C1 1506420093 UGWBFUFURYFOFV-CYBMUJFWSA-N 311.406 4.257 0 50 DIAA CCOC(=O)c1ccc(OCc2ccc(C(F)(F)F)o2)cc1 1857533515 MBLRGIYDEUQLAO-UHFFFAOYSA-N 314.259 4.054 0 50 DIAA Cc1ccc([C@@H]2C[C@@H](C)N(c3ccnc4cnccc34)C2)cc1 2325703868 HTQKXPYZHYQBOF-NVXWUHKLSA-N 303.409 4.321 0 50 DIAA O=c1sc(-c2ccccc2)nn1Cc1ccc2ccccc2c1 2325821533 WSMKYPMVGNGKOH-UHFFFAOYSA-N 318.401 4.173 0 50 DIAA COc1ccccc1-c1ccc([C@H](C)NCCC(C)(C)N)cc1 2325821847 FYRIXBMKDRBYJV-HNNXBMFYSA-N 312.457 4.140 0 50 DIAA Cc1ccc(C)c(NC[C@H](O)Cn2c(C)c(C)c3ccccc32)c1 86845 PPGLIDDMFSTLOC-SFHVURJKSA-N 322.452 4.348 0 50 DIAA CCCN(CCO)Cc1ccc2c(c1)c1ccccc1n2CC 279263 CVESPPFUTUXJHF-UHFFFAOYSA-N 310.441 4.019 0 50 DIAA Cc1nnc2c(Oc3ccc(Cl)cc3)nc3ccccc3n12 308276 CFTXABKKICVCEC-UHFFFAOYSA-N 310.744 4.032 0 50 DIAA Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 459274 PADVZYVDHJUUGZ-UHFFFAOYSA-N 300.741 4.334 0 50 DIAA COc1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C)cc1 514423 SZTJJANUFCDKIH-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA biogenic Cc1cc(C(=O)N[C@@H](C)[C@H]2CCCO2)sc1-c1ccccc1 1053796 NWHQRCUJWFNEGW-DZGCQCFKSA-N 315.438 4.021 0 50 DIAA O=C(Nc1ccc(Cl)cc1)N1CCSc2ccccc21 1390790 LPPASUBPOSZAQD-UHFFFAOYSA-N 304.802 4.484 0 50 DIAA CCSc1nnc(-c2ccncc2)n1-c1ccc(CC)cc1 3305718 IGDVGWXJUPIZSA-UHFFFAOYSA-N 310.426 4.004 0 50 DIAA CCC[C@H](C)[C@@]1(CC)C(=O)N=C(Nc2ccccc2C)N=C1O 4030123 XJHFBIBKHDBWKF-ZDUSSCGKSA-N 315.417 4.092 0 50 DIAA biogenic COc1ccc(-c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1 5013120 ZKDKXGDQMJMUTD-UHFFFAOYSA-N 300.745 4.111 0 50 DIAA O=C(c1ccoc1)N1CCC[C@@H](CCc2c(F)cccc2F)C1 12703378 NLVZFKVNWOKUJM-ZDUSSCGKSA-N 319.351 4.043 0 50 DIAA Cc1c([C@H](C)NCc2cccc(F)c2)cnn1-c1ccccc1 15075066 SZBVKHQEYRNGMR-AWEZNQCLSA-N 309.388 4.171 0 50 DIAA COc1ccccc1CNCCc1ccc(Cl)cc1Cl 19720470 FRPRWTVXNNBDEH-UHFFFAOYSA-N 310.224 4.334 0 50 DIAA CC[C@@H](O)Cn1ccc(-c2cccc(-c3ccccc3F)c2)n1 20601553 QVNLXLBQDAFRBR-MRXNPFEDSA-N 310.372 4.127 0 50 DIAA CCCN(Cc1ccc(SC)cc1)C(=O)c1occc1C 55357865 DFKPRNBHTDCSNO-UHFFFAOYSA-N 303.427 4.362 0 50 DIAA Oc1ccc(-c2c(-c3ccccc3)ncn2C[C@H]2CCCO2)cc1 65370981 MRIXWKPLABDESV-GOSISDBHSA-N 320.392 4.102 0 50 DIAA Cc1ccc([C@H](c2ccncc2)n2ccnc2-c2ccco2)cc1 71776616 YUCOCTMVAPXUDM-LJQANCHMSA-N 315.376 4.484 0 50 DIAA CCn1ccc2c(CN3CCC[C@H](CCCOC)C3)cccc21 77490124 PSVKDNQTKYXDDZ-QGZVFWFLSA-N 314.473 4.300 0 50 DIAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)Cc1ccc(F)cc1F)C2 100396559 YCVJKMKLQMOTHS-PNPHSEOMSA-N 308.368 4.265 0 50 DIAA Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1cccc2ccccc12 135416978 BMZUBNHHLRGOQH-SFHVURJKSA-N 319.408 4.157 0 50 DIAA Cc1cc(-c2ncccc2NC(=O)Cc2ccsc2)cs1 186896652 ZRDWFGPBPMTXAD-UHFFFAOYSA-N 314.435 4.361 0 50 DIAA C[C@@H]1C[C@H]1c1ccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)o1 239296972 DNWMJKYEUTYVBM-OMPKRAJASA-N 308.381 4.132 0 50 DIAA O=C(c1cc(C2CC2)on1)N1C[C@@H]2CCCC[C@@]21c1ccccc1 240412812 FNZZBNCPSHJCJP-OXJNMPFZSA-N 322.408 4.094 0 50 DIAA CC(C)c1cccc(O[C@H](C)C(=O)NC2CCC3(CC2)CC3)c1 622557974 VWPZCHSOCHMGEA-OAHLLOKOSA-N 315.457 4.416 0 50 DIAA Cc1nc(C(=O)N[C@H](c2ccccc2F)C2CCCC2)c(C)o1 645758834 OXGAQOMZPLTIAG-KRWDZBQOSA-N 316.376 4.092 0 50 DIAA CC[C@H]1c2ccccc2CN1C(=O)N[C@@H](C)c1cccc(O)c1 894458031 LOMRHQOWGAOXGZ-UGSOOPFHSA-N 310.397 4.130 0 50 DIAA C[C@H](c1ccncc1)N(C)Cc1ccc2cccc(Cl)c2n1 952985241 UKLYJGHBRMAYKL-CYBMUJFWSA-N 311.816 4.476 0 50 DIAA O=C(Nc1cccc(CN2CCCC2)c1)[C@H]1C[C@@H]1c1ccccc1 1325261886 QNBLGPUQUVUZNA-UXHICEINSA-N 320.436 4.025 0 50 DIAA Cc1nc2ccnn2c(-c2cccc([C@@H](C)N3CCCC3)c2)c1C 1857712419 ONJLOYZDFPZRJX-MRXNPFEDSA-N 320.440 4.170 0 50 DIAA C[C@H](N[C@H](CC(=O)O)c1ccccc1)C1CCC2(CC1)CC2 2325789890 UNQBLUJZEJIJTQ-WMLDXEAASA-N 301.430 4.151 0 50 DIAA Cc1cc(NC(=O)NC[C@@H]2C[C@]23CC3(F)F)cc(C)c1Cl 2325865297 WUISLHGJJHQUKW-HZMBPMFUSA-N 314.763 4.124 0 50 DIAA COc1ccc([C@@H]2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1 88816 DPYGHKPCIFPVEZ-INIZCTEOSA-N 310.393 4.434 0 50 DIAA O=C1O[C@](Oc2ccccc2)(c2ccccc2)c2ccccc21 174536 BXSVDIXBJXSAPS-HXUWFJFHSA-N 302.329 4.137 0 50 DIAA c1ccc(Oc2cc(-n3cccn3)nc(-c3ccccc3)n2)cc1 209710 ADEHAKSUVFAPLX-UHFFFAOYSA-N 314.348 4.122 0 50 DIAA C[C@@H]1CCc2sc3ncnc(N4CCCCCC4)c3c2C1 305262 KBQSQBAVMXDLRI-GFCCVEGCSA-N 301.459 4.197 0 50 DIAA Cc1ccccc1NC(=O)C[C@H]1c2ccccc2CC(C)(C)N1C 343575 UKYROQSLELFTPS-IBGZPJMESA-N 322.452 4.331 0 50 DIAA biogenic O=C(NCc1ccccc1)NC(c1ccccc1)c1ccccc1 432009 FSPWNOSAYYXQKZ-UHFFFAOYSA-N 316.404 4.275 0 50 DIAA COc1ccccc1O[C@@H](c1ccccc1)P(=O)(OC)OC 2479028 HWTLJEKFXVKYDV-MRXNPFEDSA-N 322.297 4.259 0 50 DIAA CCOc1ccccc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 2774455 KNWUHVJPCQUVEI-GFCCVEGCSA-N 319.788 4.145 0 50 DIAA Cc1ccc(NP(=O)(OCC(C)C)OCC(C)C)nc1 6008843 IAUPRURRYKPSSQ-UHFFFAOYSA-N 300.339 4.255 0 50 DIAA COc1cccc(-c2ccnc3c(-c4ccccc4)c(C)nn23)c1 6757633 FXXNPMYUWXYHEN-UHFFFAOYSA-N 315.376 4.380 0 50 DIAA Cn1cc(CN2C[C@@H]3CCC[C@H]2C3)c(-c2cccc(Cl)c2)n1 12469620 OQJFZIHZBJLCCR-DYVFJYSZSA-N 315.848 4.115 0 50 DIAA O=C(Nc1ccccc1)c1cc(C2CC2)nn1-c1ccccc1 12918425 FVLLTLDIPLVMPK-UHFFFAOYSA-N 303.365 4.002 0 50 DIAA CC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccccc23)CC1 40442665 GYDQTMYPRNVZBF-UHFFFAOYSA-N 300.402 4.282 0 50 DIAA c1cncc(-c2nccn2CCCc2nc3ccccc3s2)c1 77337608 OCMRIOCKEXNRPV-UHFFFAOYSA-N 320.421 4.188 0 50 DIAA CC(C)=CCC[C@]1(C)CCC(=O)N(CCc2cscn2)C1 91987821 UXZCKQHVGMBFSO-QGZVFWFLSA-N 306.475 4.061 0 50 DIAA C[C@@]12CC3CC(C(=O)Nc4cccc(O)c4F)(C1)C[C@](C)(C3)C2 129274693 SXTXDPXOJMWTJD-CMXJYWLISA-N 317.404 4.466 0 50 DIAA Cc1c(-c2ccc([C@@H](C)N3CCCC3)cc2)cnn1C(F)F 426477715 KGEVBVWMBGXZCG-GFCCVEGCSA-N 305.372 4.410 0 50 DIAA Cc1ccc(-c2cc(C(=O)N(CCC(C)C)C3CC3)n[nH]2)cc1 642357582 IKCGLYFMTRJJCD-UHFFFAOYSA-N 311.429 4.036 0 50 DIAA Cc1onc(-c2ccccc2)c1-c1ncnn1C1CCCCC1 670452532 YJVGHWPXAVXQHC-UHFFFAOYSA-N 308.385 4.414 0 50 DIAA O=C(O)c1ccc(-c2ccc(-c3cccc(CO)c3)cc2)cc1 1875334734 BFTDZLOCLQAKGN-UHFFFAOYSA-N 304.345 4.211 0 50 DIAA c1ccc(OCc2ccncc2)c(CN2C[C@H]3CCCCC[C@H]32)c1 2325720184 CRPIBFYNMRXDKA-UYAOXDASSA-N 322.452 4.425 0 50 DIAA Cc1ccc(Oc2ccc(NC[C@H]3C[C@H]4CC[C@H]3O4)cc2)cn1 2325799748 VWOJOAPHNYXBMG-LSBZLQRGSA-N 310.397 4.162 0 50 DIAA Cc1cc(NC(=O)c2sc3cc(F)ccc3c2Cl)no1 290532 VQCFQQNYPFFSKY-UHFFFAOYSA-N 310.737 4.243 0 50 DIAA CCc1cc2c(=O)c(Oc3ccc(F)cc3)coc2cc1OC 400992 UAIWTETZPSTHGM-UHFFFAOYSA-N 314.312 4.295 0 50 DIAA COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1C 456996 PAMBFGPTCLSTRA-UHFFFAOYSA-N 301.411 4.286 0 50 DIAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1 505818 PZCMOJMMZICNLM-GFCCVEGCSA-N 318.804 4.266 0 50 DIAA CC(C)(C)c1ccc(OCCCC(=O)Nc2nccs2)cc1 1773507 YNBNTCXYCBNSBP-UHFFFAOYSA-N 318.442 4.238 0 50 DIAA CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2Cl)cc1 2760001 WPFZUMWRWIECOB-LBPRGKRZSA-N 319.788 4.145 0 50 DIAA CCCCSC[C@H](COC(C)C)OC(=O)c1ccc(C)cc1 2978006 PFEJHPLEZFJNKM-KRWDZBQOSA-N 324.486 4.479 0 50 DIAA CCc1cc(C(F)(F)F)c2cnn(-c3ccccc3F)c2n1 20605372 HMEWEUJKMNZJAM-UHFFFAOYSA-N 309.266 4.141 0 50 DIAA CC(C)c1ccc(CCC(=O)N[C@@H](C)CCc2ccco2)cc1 20607718 GPQKNXANGZNYFG-INIZCTEOSA-N 313.441 4.473 0 50 DIAA COc1cc(C)ccc1-c1cn2c(ccc3ccc(C)nc32)n1 45068346 IAZJTARAWUBKCM-UHFFFAOYSA-N 303.365 4.175 0 50 DIAA Cc1ccsc1CN(Cc1ccc(CO)o1)C1CCCC1 55393537 VKAXOXOGDDHZBE-UHFFFAOYSA-N 305.443 4.087 0 50 DIAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1(C)C 170616311 YQMIBTAFOBTNQP-MFKMUULPSA-N 312.335 4.277 0 50 DIAA C[C@@H](NCc1ccc(OC(C)(C)C)nc1)c1cccc(F)c1F 181344108 CBXDBHNLQGRBSY-GFCCVEGCSA-N 320.383 4.388 0 50 DIAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1ccccc1C(F)(F)F 245225080 MFSJUFSYVADZBZ-APLFDDQLSA-N 323.358 4.260 0 50 DIAA COc1ccccc1[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1ccccc1 248245191 LKYUAUFZPFYKFQ-OTWHNJEPSA-N 321.420 4.162 0 50 DIAA CC1(C)CCC[C@H]1N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 253369786 ICKZXLKBWNWZMI-IYWMVGAKSA-N 312.501 4.350 0 50 DIAA O=C(c1ccc(C(F)F)cc1)N(CC(F)(F)F)C1CCC1 408513107 YEYLCQNXUSRGDI-UHFFFAOYSA-N 307.262 4.181 0 50 DIAA CC[C@@H](NC[C@@H](O)c1cccc(Cl)c1)c1ccccc1F 779027021 OVGDZIFMTYQTIO-IAGOWNOFSA-N 307.796 4.253 0 50 DIAA O=C(CC(C1CCC1)C1CCC1)N1CC[C@@H](c2ccccn2)C1 861519946 XQCDFSHKQLERSI-QGZVFWFLSA-N 312.457 4.004 0 50 DIAA CCn1c2ccccc2c2cc(CN(C[C@@H](C)O)C3CC3)ccc21 2325874457 NDIFBSDEQSZUKO-OAHLLOKOSA-N 322.452 4.160 0 50 DIAA CC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 409035 XKYFURZKKYOSNE-CQSZACIVSA-N 303.427 4.309 0 50 DIAA Cc1cnn(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 477199 AOJWYLUMAXGQSF-UHFFFAOYSA-N 313.360 4.095 0 50 DIAA Cc1ccc(CN2C(=O)S/C(=C\c3ccc(C)o3)C2=O)cc1 1130380 HJVPRUPVMUHOIG-DHDCSXOGSA-N 313.378 4.133 0 50 DIAA CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1 2972365 MDXWILWJWQTRQH-UHFFFAOYSA-N 313.416 4.353 0 50 DIAA Cc1ccc(N2N=C(c3ccncc3)C[C@@H]2c2ccco2)cc1 4566709 JJQOAQZCJDICJO-GOSISDBHSA-N 303.365 4.339 0 50 DIAA Cc1cc(F)ccc1NC(=O)c1ccc(Br)cc1 6260263 BZNOXWRESHZMMF-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA C[C@H](CCc1ccccc1)NC(=O)Nc1ccc2c(c1)CCC2 20550740 SKCQACGQHFUTPG-OAHLLOKOSA-N 308.425 4.318 0 50 DIAA CCc1nc(C)c(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)o1 77487878 WXIZKBFQMNEDNM-OAHLLOKOSA-N 316.376 4.052 0 50 DIAA CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)NCCC1CCCC1 426488102 CYJCELFHLUAUOG-UHFFFAOYSA-N 317.408 4.029 0 50 DIAA CC(C)n1ncc(NC(=O)N[C@@H](C2CCC2)C2CC2)c1C1CC1 1615627487 FEAGPUNLBNGZJT-INIZCTEOSA-N 316.449 4.042 0 50 DIAA CCc1ccccc1-n1nc([C@@H](C)CC)nc1[C@@H]1CC1(F)F 1875348239 KFIMYABRGOWWPC-AAEUAGOBSA-N 305.372 4.466 0 50 DIAA C[C@@H](NC1CCC2(CCCCO2)CC1)c1n[nH]c2ccccc12 2325796338 KDEWKDJRIUPUSK-TZGCNFNXSA-N 313.445 4.095 0 50 DIAA O=S(=O)(Nc1ccccc1C1CC1)c1sccc1C1CC1 2325866595 QXRGFDPWLBFMTO-UHFFFAOYSA-N 319.451 4.304 0 50 DIAA CC[C@@H](C)c1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 183922 QBNOCUZIMRCTOO-CYBMUJFWSA-N 311.381 4.224 0 50 DIAA Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1 210830 PRSUHMWHMFDRDZ-UHFFFAOYSA-N 316.209 4.103 0 50 DIAA CC(C)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 241117 BMCNVHMWFUAOAV-UHFFFAOYSA-N 309.818 4.264 0 50 DIAA O=C(NCc1ccccc1Cl)c1cccc(Br)c1 450277 CTYOOWUTODXLLL-UHFFFAOYSA-N 324.605 4.033 0 50 DIAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(F)c1 527923 UKZNOKMUDKXCKW-UHFFFAOYSA-N 312.388 4.064 0 50 DIAA Cc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1C 556145 YKLMQDCODXEPFK-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)C(C)(C)C 566998 KGCBYCOVADXHAV-UHFFFAOYSA-N 309.369 4.183 0 50 DIAA CCn1c(SC/C=C/c2ccccc2)nnc1-c1ccccn1 2082556 CZBVDZATWDYNOA-DHZHZOJOSA-N 322.437 4.166 0 50 DIAA CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1 2241296 HLOLKAUEMGTBPT-UHFFFAOYSA-N 320.440 4.294 0 50 DIAA COc1ccc(C(=O)Cc2ccc(Cl)cc2Cl)c(O)c1 2522114 CLGCFLXIKFECSA-UHFFFAOYSA-N 311.164 4.133 0 50 DIAA Cc1[nH]c2c(c1CC(Cl)(Cl)Cl)C(=O)CC(C)(C)C2 3672594 HAKBGRFKHOIBTR-UHFFFAOYSA-N 308.636 4.391 0 50 DIAA COc1ccc(CCC(=O)Nc2ccccc2C)cc1Cl 4542185 UWWMORNRWGPSET-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA C[C@H]1CCC[C@H](C)N1C(=O)Nc1ccccc1Br 13746100 WQDDVCOCULEYHJ-QWRGUYRKSA-N 311.223 4.244 0 50 DIAA Oc1ccccc1-c1ccnc2cc(-c3ccc(Cl)cc3)nn12 21729166 HTHYIYXMFKSHPK-UHFFFAOYSA-N 321.767 4.422 0 50 DIAA Fc1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1 299785626 KZMTXBOZUDEVCC-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA Cc1ccc(-c2cncc(C(=O)N[C@H](C)C3CCCC3)c2)cc1 622372821 YSQYTXPMFQPQRX-OAHLLOKOSA-N 308.425 4.366 0 50 DIAA Fc1cc(NCc2ccc3cnccc3c2)ccc1-n1ccnc1 683773438 XZTWUTRQJXCPCN-UHFFFAOYSA-N 318.355 4.172 0 50 DIAA O=C(O)CC[C@H]1CCCN(Cc2ccc(-c3ccccc3)o2)C1 901552654 FDZKIPCLZHYXLI-OAHLLOKOSA-N 313.397 4.023 0 50 DIAA CCc1cc(Cl)c[nH]c1=NC[C@@H]1C[C@@H]1c1ccc(F)cc1 2325829943 WTWPYWJWYINONO-XJKSGUPXSA-N 304.796 4.074 0 50 DIAA COCC[C@@H]1CCC[C@@H]1N[C@@H](C)c1cc(Cl)cc2c1OCC2 2325860283 BIAYIDIGIXMWAL-DCGLDWPTSA-N 323.864 4.131 0 50 DIAA CN(C)CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 99865 DPUUYNGMSOUYKR-UHFFFAOYSA-N 318.829 4.031 0 50 DIAA Cc1nc2ccccc2c2c1C(=O)N(C1CCCCCCC1)C2=O 467959 OZOINWKYMULJRK-UHFFFAOYSA-N 322.408 4.252 0 50 DIAA COc1ccccc1/C=C/C(=O)Nc1ccc(F)c(Cl)c1 473207 XWCDQFJEPHZKCD-RMKNXTFCSA-N 305.736 4.140 0 50 DIAA C[C@H](CCc1ccccc1)NC(=O)Cc1ccc(Cl)cc1 860387 KTFACLGYBQMEQR-CQSZACIVSA-N 301.817 4.020 0 50 DIAA Cc1cc(Cl)ccc1OCCNC(=O)c1ccc(Cl)cc1 2838897 PCIOLXGFCMDMQL-UHFFFAOYSA-N 324.207 4.111 0 50 DIAA Cn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21 2984476 SNHTYUHNRKTAHM-UHFFFAOYSA-N 318.829 4.398 0 50 DIAA O=C(O)CCCc1c(-c2ccccn2)[nH]c2ccc(Cl)cc12 4137076 MUIXYUDVORYTMQ-UHFFFAOYSA-N 314.772 4.291 0 50 DIAA CCOC(=O)c1nn(-c2cccc(C)c2C)cc1-c1ccccc1 4542266 PHYCNCOATSRHAJ-UHFFFAOYSA-N 320.392 4.333 0 50 DIAA Cc1ccc(-c2nnc(SCc3cccc(F)c3)n2C)cc1 10263915 QNGYJEFUWAHOSH-UHFFFAOYSA-N 313.401 4.222 0 50 DIAA CCCC(=O)Nc1ccc(O)c(-c2nc3cc(C)ccc3o2)c1 22135489 RCGWZOWIYKIEFN-UHFFFAOYSA-N 310.353 4.247 0 50 DIAA O=C(O)c1cc(-c2cccc(OCc3ccccc3)c2)ccn1 65349138 DSJADIBOYBIDHE-UHFFFAOYSA-N 305.333 4.026 0 50 DIAA CC(C)COc1cc(Br)cc(Br)c1 90769866 LSBJRMAMFPACHI-UHFFFAOYSA-N 308.013 4.246 0 50 DIAA CCCCc1noc(CNc2ccc(OCC)c(Cl)c2)n1 120450851 BWMSSKBAFAIDNG-UHFFFAOYSA-N 309.797 4.076 0 50 DIAA O=C(Nc1ccncc1)N1CCC[C@@H]1CCCc1ccccc1 134390122 WWPFJALKXKXDOI-SFHVURJKSA-N 309.413 4.101 0 50 DIAA O=C(O)c1cc2ccccc2n1Cc1ccc(C(F)(F)F)cc1 150239745 MREVINRUMNIXFY-UHFFFAOYSA-N 319.282 4.407 0 50 DIAA CCOc1cccc([C@@H]2CC(c3cccc(C)c3)=NN2C(C)=O)c1 170612445 IYPUSKDRQRBGPP-FQEVSTJZSA-N 322.408 4.091 0 50 DIAA CC(=O)N1N=C(c2cccc(C)c2)C[C@H]1c1cccc(Cl)c1 170620055 JGPHHWIHRHUDSA-SFHVURJKSA-N 312.800 4.346 0 50 DIAA CCCCN1C(=O)c2ccccc2[C@@H]1N[C@@H]1CCC[C@@H](C)[C@H]1C 248208403 BZTJMQNXRYPGBG-OHDICMOHSA-N 314.473 4.355 0 50 DIAA Clc1ccsc1CNCc1ncoc1-c1ccccc1 368471863 UFTJQGNPFONPJL-UHFFFAOYSA-N 304.802 4.346 0 50 DIAA Cc1ncsc1CCN(C)c1nc(-c2ccccc2)cs1 1529134272 RRSBBGVDLXNUFS-UHFFFAOYSA-N 315.467 4.254 0 50 DIAA CCCC[C@@H]1CN(c2nc3ccccc3s2)C[C@H](C2CC2)O1 1857721719 CIJFTGRSGIWULO-GDBMZVCRSA-N 316.470 4.470 0 50 DIAA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)NC1CCCC1 131124 QSQNFIUQKLFRBB-NTCAYCPXSA-N 321.420 4.338 0 50 DIAA Cc1ccc2c(c1)C(=O)C[C@H](c1ccc(Br)cc1)O2 148633 UOPFUPABVMSJMO-MRXNPFEDSA-N 317.182 4.464 0 50 DIAA Cc1oc(-c2ccoc2)nc1CN1CCC[C@@H]1c1nccs1 14981278 AJKGNYSPZBKVHS-CQSZACIVSA-N 315.398 4.037 0 50 DIAA Fc1ccccc1-c1nc(-c2ccccc2Br)no1 16159039 BJEBCCKIVRWKGV-UHFFFAOYSA-N 319.133 4.305 0 50 DIAA in-vitro CC(=O)c1ccc(C(=O)N(Cc2cccc(C)c2)C(C)C)s1 63883945 YFMRQXNGEABXKL-UHFFFAOYSA-N 315.438 4.310 0 50 DIAA COCCC[C@@H]1CCCN(C(=O)c2ccc3sccc3c2)C1 91646163 ZGMCKQCANLHMCU-AWEZNQCLSA-N 317.454 4.180 0 50 DIAA CCN(Cc1ccc2[nH]ccc2c1)C(=O)CCc1ccccc1F 170605761 RNDSTGBMTTUBSK-UHFFFAOYSA-N 324.399 4.288 0 50 DIAA Cc1nc(Cl)cc(N(Cc2ccc([C@H]3C[C@@H]3C)o2)C2CC2)n1 170626383 CITVBCWFBJMKST-HZMBPMFUSA-N 317.820 4.324 0 50 DIAA c1ccc(Sc2ccc(CNCc3cccs3)o2)nc1 252506000 VVJKZPMYOWDLPR-UHFFFAOYSA-N 302.424 4.177 0 50 DIAA Cc1nnc(CN2CCCC[C@H]2c2cc3ccccc3[nH]2)s1 253418510 UZEHDDLEGXFCJB-INIZCTEOSA-N 312.442 4.055 0 50 DIAA CC(=O)c1cc(Cl)cc(Br)c1C(F)(F)F 263622817 BDPGASXXJSEEIJ-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CC(C)(C)CCCC(=O)N1CCN[C@H](c2ccc(Cl)cc2)C1 1642572307 MQYGCSMGRCANCS-INIZCTEOSA-N 322.880 4.029 0 50 DIAA C[C@@H]1CC[C@@H](NC(=O)NCCc2cccc(Cl)c2)[C@H](C)C1 1677236519 YHZNPKOOBWVQJQ-XJKCOSOUSA-N 308.853 4.006 0 50 DIAA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cccc(Cl)c3F)C[C@H]2C1 1704343599 JZTVVOXZFNWJBB-GEEKYZPCSA-N 324.871 4.030 0 50 DIAA CC1=CC2(CCN(c3nc4ccccc4s3)CC2)OCC1 1772705039 OLWMSKQYWRADTB-UHFFFAOYSA-N 300.427 4.002 0 50 DIAA O=C(CCc1nc(C2(CF)CC2)no1)c1ccc2ccccc2c1 1875286517 UXTGLFFGXDFGOY-UHFFFAOYSA-N 324.355 4.039 0 50 DIAA Oc1cc2ccc1CCc1ccc(cc1Br)CC2 394868 PMEXIMODJDDTCK-UHFFFAOYSA-N 303.199 4.039 0 50 DIAA CCc1ccccc1NC(=O)COc1ccc(Cl)cc1C 398844 SQKLIDXVKBGUBA-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA Cc1cc(OCc2nc(-c3ccccc3)no2)ccc1Cl 455405 RJKDMKWAHSJFTP-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)c1 614635 UGJWYHQQHCLYME-UHFFFAOYSA-N 320.348 4.105 0 50 DIAA CCOc1ccc(-c2n[nH]c(=S)n2[C@@H]2C=CCCC2)cc1 1247432 AOKMKDDEPUFZDV-CYBMUJFWSA-N 301.415 4.288 0 50 DIAA Nc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1 1398025 BRUFEGBXEILXHX-UHFFFAOYSA-N 312.760 4.248 0 50 DIAA CCc1ccccc1NC(=O)COc1ccc2ccccc2c1 2051893 IGAILFZQCJUENO-UHFFFAOYSA-N 305.377 4.420 0 50 DIAA COc1ccc(OC)c(NC(=O)Nc2ccccc2Cl)c1 4857938 XPCRZVZUXJXJAF-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA COC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 5094253 USDRVVAJWPYBAI-UHFFFAOYSA-N 303.170 4.295 0 50 DIAA S=c1[nH]c2ccccc2n1CCOc1ccc(Cl)cc1 5687942 WEHBWUCSHWCANS-UHFFFAOYSA-N 304.802 4.431 0 50 DIAA CCc1ccc(CN2CCC[C@@H](C(=O)c3sccc3C)C2)o1 12592707 YWVYTEFXPUIBGI-CQSZACIVSA-N 317.454 4.307 0 50 DIAA CCCCCn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@H](C)C3 17056307 YSXYXLRHWZNLBM-JTQLQIEISA-N 322.499 4.436 0 50 DIAA CC(=O)c1ccc(CN(C)CCOc2ccc(C)cc2C)cc1 55404344 SEZDXSGOWDMHJH-UHFFFAOYSA-N 311.425 4.017 0 50 DIAA CCOCCn1cnc(-c2ccccc2)c1-c1ccc(CC)cn1 65528171 YJRJTXUMPWXLNT-UHFFFAOYSA-N 321.424 4.211 0 50 DIAA COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2cccc(C)n2)cc1 102443222 FOQHQQLHZJQAKG-FNLKRUPLSA-N 322.452 4.309 0 50 DIAA Fc1ccc(-c2noc(-c3coc(C4CCC4)n3)n2)c(Cl)c1 194900600 RXJOODCZITYTSN-UHFFFAOYSA-N 319.723 4.452 0 50 DIAA CC(C)C(=O)c1c(O)c(Cl)cc(Br)c1Cl 232318560 GIXDVKZRJLNKTQ-UHFFFAOYSA-N 311.990 4.300 0 50 DIAA Cc1ccc2nc(CN3CCC[C@@H](c4ccccc4)C3)cn2c1 560541549 BDDOVKHSPUTCHY-GOSISDBHSA-N 305.425 4.022 0 50 DIAA CC[C@@H](C)CCc1nc(-c2ccc(Oc3ncccn3)cc2)no1 685227721 NQNPEJMADAOTEE-CYBMUJFWSA-N 324.384 4.298 0 50 DIAA COc1cccc(-c2cccc(Br)c2C)c1OC 725264233 QMRIUBBHZQENEC-UHFFFAOYSA-N 307.187 4.442 0 50 DIAA CC(C)n1cc(NC(=O)C[C@@H](c2ccccc2)c2ccco2)cn1 1529125082 IIWYVVVUWFZIEC-KRWDZBQOSA-N 323.396 4.218 0 50 DIAA Cc1cnn(-c2ccc(-c3cc4nc(C)[nH]c4cc3F)cc2)c1 1875361152 SDTGTPNRWWOMLO-UHFFFAOYSA-N 306.344 4.172 0 50 DIAA O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1cccs1 473889 UAFIJNYVDKTPEV-UHFFFAOYSA-N 322.361 4.402 0 50 DIAA CCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1903911 GRMHIXBFXXIOLK-NTEUORMPSA-N 323.392 4.295 0 50 DIAA COc1ccc(-c2nc3ccc(C)cc3c(C(=O)O)c2C)cc1 2738103 HNSYDHWFVDPVIJ-UHFFFAOYSA-N 307.349 4.225 0 50 DIAA Cc1ccc(C(C)C)cc1OCCOCCN1CCC(C)CC1 2954994 YGEMUYHMWQTURI-UHFFFAOYSA-N 319.489 4.246 0 50 DIAA CCOc1ccc(NC(=O)N2CC[C@@H](c3ccc(C)cc3)C2)cc1 3588446 ABNGJSUCQRYOCC-QGZVFWFLSA-N 324.424 4.415 0 50 DIAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC1 3612549 WRVIGRHSVNPPLA-UHFFFAOYSA-N 311.225 4.463 0 50 DIAA COc1cc(C)ccc1OCCOc1cccc2cccnc12 4702146 KMVXDOFKVYJUSY-UHFFFAOYSA-N 309.365 4.010 0 50 DIAA C[C@@H](c1ccncc1)N(C)Cc1csc(-c2ccccc2)n1 67982463 XWYLOGQOEQYVQY-AWEZNQCLSA-N 309.438 4.398 0 50 DIAA CCCCCc1nnc(NC(=O)c2sccc2Cl)s1 285212631 VZHHKHYPVQPJCW-UHFFFAOYSA-N 315.851 4.238 0 50 DIAA O=C(CCc1ccc(O)cc1)N1CCC(C2CCCCC2)CC1 760848843 FZAHMJQMARIUDE-UHFFFAOYSA-N 315.457 4.144 0 50 DIAA O=C(Nc1ccc(F)c(F)c1)c1ccnc2cc(Cl)ccc12 1350583145 MKTUVNSWNJMSJY-UHFFFAOYSA-N 318.710 4.419 0 50 DIAA Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccco3)cc2)cc1 132036 ZAIVPCBDPAIPNN-UHFFFAOYSA-N 321.332 4.060 0 50 DIAA O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccccc1 193750 MFEAOWRPVOQOEV-UHFFFAOYSA-N 313.360 4.254 0 50 DIAA in-vivo COc1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C 434004 GHXXDYPZGHDPED-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA CC[C@H](C)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 483807 NUEWGXAXDPASIW-ZDUSSCGKSA-N 301.361 4.357 0 50 DIAA COc1ccc(-c2nnc(SCc3ccccc3C)o2)cc1 4288485 CPMMOWSQRJFMOA-UHFFFAOYSA-N 312.394 4.346 0 50 DIAA Cc1ccc(CNC(=O)CSc2ccc(Cl)cc2)cc1 4701899 YIVNIAWNCLURRL-UHFFFAOYSA-N 305.830 4.057 0 50 DIAA CCCCc1cc(=O)oc2cc(OCC(=O)C(C)(C)C)ccc12 4820945 SMLRKUVHSVCJKC-UHFFFAOYSA-N 316.397 4.130 0 50 DIAA CC[C@@]1(c2ccccc2)N=C(S)N(c2ccc(C)c(C)c2)N1 13521637 VNHWKVLJCWGPDC-GOSISDBHSA-N 311.454 4.177 0 50 DIAA O=C(N[C@@H](c1ccc(Cl)cc1)c1cccnc1)c1ccccc1 15839887 VALDEBHXPFROHM-SFHVURJKSA-N 322.795 4.254 0 50 DIAA Clc1ccc([C@@H]2CN(c3ccnc4ccccc34)CCO2)cc1 71754442 QUDWVKHCLCJSED-IBGZPJMESA-N 324.811 4.466 0 50 DIAA CCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21 137514395 XQTSZKJJIRJGAM-UHFFFAOYSA-N 309.433 4.141 0 50 DIAA COc1ccc(NC(=O)c2cc3cc(C)ccc3nc2C)c(C)c1 225536435 YCLMGEVBXAKUSG-UHFFFAOYSA-N 320.392 4.421 0 50 DIAA Oc1ccc(OC(F)(F)F)cc1-c1ccc2ccnc(O)c2c1 426477498 CHCBGUMXRLZYGI-UHFFFAOYSA-N 321.254 4.212 0 50 DIAA Cc1ccc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)cc1 825175481 FKJKLQPFMZQXNF-LEWJYISDSA-N 312.501 4.224 0 50 DIAA Cc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)sc2n1 75068 CNNVQSJKWGITOR-UHFFFAOYSA-N 316.813 4.380 0 50 DIAA aggregator Cc1cc(OCC(=O)N[C@H](C)c2ccccc2)ccc1C(C)C 142374 YVVKFYFGVBEUFJ-MRXNPFEDSA-N 311.425 4.375 0 50 DIAA CCOc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 261140 DFEZNECVIYIWDS-UHFFFAOYSA-N 317.344 4.039 0 50 DIAA Cc1ccc(SCC(=O)Nc2nc3c(s2)CCCC3)cc1 465431 DHQWRWLHNCWOAB-UHFFFAOYSA-N 318.467 4.061 0 50 DIAA Clc1nc(NC2CCCCC2)nc(NC2CCCCC2)n1 1687644 YHVSDOGDOJTVJQ-UHFFFAOYSA-N 309.845 4.014 0 50 DIAA c1ccc(CC2CCN(c3ncnc4sccc34)CC2)cc1 2637250 AJQCKNBBHOVJGO-UHFFFAOYSA-N 309.438 4.150 0 50 DIAA CCCN1C[C@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21 3831296 YEHCICAEULNIGD-SKDZVZGDSA-N 314.498 4.271 0 50 DIAA biogenic,in-vitro Cc1c(C(=O)Nc2ccc3oc(=O)ccc3c2)oc2ccccc12 9970586 FFBQBNQQHFCDFE-UHFFFAOYSA-N 319.316 4.100 0 50 DIAA COc1ccc(C)cc1NC(=O)[C@H](C)Oc1ccccc1Cl 13709743 KLUHZDOPUHLLQE-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA Cc1ccc(-c2nn3c(N4CCCCC4)cc(C)nc3c2C)cc1 40216881 BTGFXAKWKYLGOF-UHFFFAOYSA-N 320.440 4.312 0 50 DIAA Fc1cccnc1Oc1cc(F)c(CN2CCCC2)c(Cl)c1 67869069 OQLKOYXLMDTURL-UHFFFAOYSA-N 324.758 4.401 0 50 DIAA Cc1cc(Br)cc(C)c1NC(=O)OC(C)(C)C 79387319 IOKQNFVMJIWDEI-UHFFFAOYSA-N 300.196 4.413 0 50 DIAA O=C(OC[C@@H](c1ccccc1)N1CCCCC1)c1ccccc1 96026382 SUZFXTWUYXOXCK-IBGZPJMESA-N 309.409 4.071 0 50 DIAA c1ccc(Oc2cccc(-c3nc([C@H]4CCOC4)no3)c2)cc1 96131406 ZWPAHCNZCHDNKE-AWEZNQCLSA-N 308.337 4.033 0 50 DIAA C[C@H](CC(=O)Nc1c[nH]nc1-c1ccccn1)C1CCCCC1 155576410 DTMGIEXNNNEZRK-CYBMUJFWSA-N 312.417 4.017 0 50 DIAA O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 169676273 OPBUHVGWUQAKAX-UHFFFAOYSA-N 319.282 4.407 0 50 DIAA c1ccc2cc([C@@H]3C[C@@H]3c3nc(Cc4ccon4)no3)ccc2c1 225595325 XRLVZVFBRFYTPU-IRXDYDNUSA-N 317.348 4.073 0 50 DIAA O=C(Nc1ncccc1-c1ccccc1)c1ccoc1C1CC1 360713027 LJXAZBSUSJIXJJ-UHFFFAOYSA-N 304.349 4.471 0 50 DIAA Cc1nc(C(=O)N2CCCCC[C@H]2c2cccc(F)c2)cs1 952985551 CHFDFSNAFBDYIJ-INIZCTEOSA-N 318.417 4.348 0 50 DIAA C[C@@H](c1ccccc1)C1CCN(C(=O)N[C@@H]2CC23CCC3)CC1 1875332530 XCVDOQPTTXJFMF-MAUKXSAKSA-N 312.457 4.154 0 50 DIAA O=C(c1c(Cl)ccc(F)c1F)N1CC[C@@H](c2ccccc2)C1 1875336896 OVDOVCRHSSNVAH-GFCCVEGCSA-N 321.754 4.248 0 50 DIAA COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC 12489 ISQQMRURRDQJLJ-UHFFFAOYSA-N 313.397 4.254 0 50 DIAA Cc1cc(SCC(=O)NC2CCCCC2)nc2ccccc12 420867 JKXXASUSOVFCMM-UHFFFAOYSA-N 314.454 4.084 0 50 DIAA Cc1cc(OCC(=O)Nc2c(C)cccc2C)ccc1Cl 447645 UGZZVCGMPFNUHD-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Cc1cccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c1C 469013 LGGRUSZEGSMWAF-UHFFFAOYSA-N 316.360 4.263 0 50 DIAA CCCc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1 812254 YEOJPRQUQRUJNI-UHFFFAOYSA-N 313.397 4.047 0 50 DIAA C[C@H](CN1CCCCC1)OC(=O)c1ccc(C(C)(C)C)cc1 1152545 VCCXURGIJROYHV-OAHLLOKOSA-N 303.446 4.015 0 50 DIAA O=C(OCc1cnc(Cl)s1)c1cccc(C(F)(F)F)c1 1392594 YYEGSXXYCYNEGJ-UHFFFAOYSA-N 321.707 4.172 0 50 DIAA COC(=O)[C@@H](CC(=O)c1cccc(F)c1)c1ccc(Cl)cc1 1403206 MUROHPHCHBVDPI-HNNXBMFYSA-N 320.747 4.009 0 50 DIAA CC(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)C 1747951 JANBFCARANRIKJ-UHFFFAOYSA-N 306.402 4.092 0 50 DIAA biogenic,in-vitro CC(C)(C)SCCNC(=O)CSc1ccc(Cl)cc1 2986333 BADHVLDYAOGNQY-UHFFFAOYSA-N 317.907 4.080 0 50 DIAA O[C@@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 4977898 DLJIWGXIMPFJLY-MRXNPFEDSA-N 317.816 4.089 0 50 DIAA CC(=O)Nc1cccc(NC(=O)Nc2cccc(Cl)c2C)c1 6742118 SQNKPXUKOZCSBM-UHFFFAOYSA-N 317.776 4.251 0 50 DIAA CC[C@@H](Oc1ccccc1)c1nc(-c2cccc(OC)c2)no1 7781522 QNARMIBFCCFZJF-MRXNPFEDSA-N 310.353 4.275 0 50 DIAA COc1ccc(C[C@@H](C)Nc2ccc(F)c(F)c2)cc1OC 23283604 KRSJDUOTSIEDOC-LLVKDONJSA-N 307.340 4.025 0 50 DIAA Cc1nccc(-c2ccccc2)c1-c1nnc(C(F)(F)F)o1 72447043 GLILFLFOLJNYAC-UHFFFAOYSA-N 305.259 4.126 0 50 DIAA Cc1cnc(CNc2cccc(Cl)c2Br)o1 190466864 MCICRZNPLNFHIU-UHFFFAOYSA-N 301.571 4.011 0 50 DIAA Cc1ccc2oc(-c3ccccc3)cc(=NCCCC(=O)O)c2c1 254794614 GVPLTMDTRAZFIC-UHFFFAOYSA-N 321.376 4.174 0 50 DIAA Cc1ccc([C@H]2CCCN2C(=O)CCCc2cccs2)o1 265254594 HKTCWHGXMNIMPM-OAHLLOKOSA-N 303.427 4.336 0 50 DIAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccccc1F 41379 AOJMWCGLKUYAFE-PELKAZGASA-N 302.176 4.355 0 50 DIAA Cc1cccc(OCC(=O)Nc2ccc(Cl)cc2Cl)c1 132008 HZMSWKWMRHWEMM-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA CC(C)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1 303844 CTCTVTGCTDYUIW-UHFFFAOYSA-N 305.324 4.106 0 50 DIAA CCCC(CCC)C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 462506 PCCCVIRFQKEPDG-UHFFFAOYSA-N 318.461 4.370 0 50 DIAA CCc1cc(=O)oc2cc(C)cc(OCc3ccccc3F)c12 1164463 ONVWLZMEEXNFDM-UHFFFAOYSA-N 312.340 4.382 0 50 DIAA Cc1cccc(CSCCNC(=O)Nc2ccccc2)c1 2987707 GELRYUUVESCSMU-UHFFFAOYSA-N 300.427 4.050 0 50 DIAA Cc1ccc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)cc1 3903057 CJUPKBJQYUBNCX-QFULKBQASA-N 312.369 4.190 0 50 DIAA Cc1ccc(-c2nc3ccc(NC(=O)c4cccs4)cc3[nH]2)o1 4567474 ABLAYCWAIMCBKF-UHFFFAOYSA-N 323.377 4.445 0 50 DIAA CC[C@@H]1CCCCN1C(=O)COc1cccc(Cl)c1Cl 16604288 RAXUPNDSJSLNEA-LLVKDONJSA-N 316.228 4.163 0 50 DIAA CC(C)[C@H](C)N(Cc1ccco1)C(=O)c1ccncc1Cl 63845891 IYBHQQVNNLUQET-LBPRGKRZSA-N 306.793 4.015 0 50 DIAA Cc1cscc1C(=O)Nc1ccn(-c2ccccc2Cl)n1 158652993 YJKWXJIDBFVOGW-UHFFFAOYSA-N 317.801 4.148 0 50 DIAA Cc1cccc(-n2nc(C3CC3)nc2CCCc2cccs2)n1 670451371 DYPONBAYAVRLML-UHFFFAOYSA-N 324.453 4.085 0 50 DIAA CN(Cc1cc2cc(F)ccc2[nH]1)[C@H]1CCN(c2ccccc2)C1 1506417804 BSZJPCUAQDLSIX-IBGZPJMESA-N 323.415 4.018 0 50 DIAA CCOc1cncc(CNc2cc(OC)c3ccccc3c2)c1 1663341223 DCEWCZSFGHWDKM-UHFFFAOYSA-N 308.381 4.254 0 50 DIAA C[C@@H]1C[C@@H](NC(=O)c2ccccc2Br)CC(C)(C)C1 224414 KBONKRUNHZUBQR-VXGBXAGGSA-N 324.262 4.394 0 50 DIAA O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1 399932 ZUNDRXKRBGPGHN-UHFFFAOYSA-N 301.345 4.174 0 50 DIAA Cc1cccc(C)c1NC(=O)COc1ccc2ccccc2c1 443157 GECMEQRZMIKLRI-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA CCOc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1 455312 GTPPFQHEUHYHHZ-UHFFFAOYSA-N 319.788 4.065 0 50 DIAA O=C(NC[C@H]1CCCO1)c1cc2sc3ccccc3c2s1 521928 JAXPGUWEBUKIHN-SNVBAGLBSA-N 317.435 4.025 0 50 DIAA CC[C@@H](C)NC(=O)C[C@@H](c1ccccc1)c1cc(C)ccc1O 615927 PJBIDBGHDIJLDC-WBVHZDCISA-N 311.425 4.137 0 50 DIAA Cc1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)O 4237728 DPYAGPGSLPLMSR-UHFFFAOYSA-N 312.756 4.199 0 50 DIAA O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cccnc1 4842213 PDYHEVLSLBXXTK-UHFFFAOYSA-N 300.667 4.006 0 50 DIAA Cc1cccc([C@H]2CC(=O)c3c(C)nn(-c4ccccc4)c3C2)c1 5451220 ILAMYCQZKFKPNW-QGZVFWFLSA-N 316.404 4.402 0 50 DIAA Cc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1C 16606459 YWTBLAWAGCUSEC-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2 222361462 JCHUHWDWNBNPHH-KFKAGJAMSA-N 323.392 4.328 0 50 DIAA CC[C@H](OC(=O)CCC1CCCC1)C(=O)Nc1ccc(F)cc1 328592468 SCCXIIJTESPBBW-INIZCTEOSA-N 321.392 4.056 0 50 DIAA CC(C)COc1ccccc1-c1cnn([C@@H]2CCCCO2)c1 426505711 HPDZBVISTJXMHS-SFHVURJKSA-N 300.402 4.284 0 50 DIAA O=C(C[C@H]1CCc2ccccc21)Nc1ccc2scnc2c1 604281523 DBYSBWQBOMCVIZ-CYBMUJFWSA-N 308.406 4.355 0 50 DIAA Cc1cc(NC(=O)[C@@H](C)c2ccccc2)cnc1C(F)(F)F 622953105 VUKMZSMNLIRLRX-NSHDSACASA-N 308.303 4.151 0 50 DIAA CSc1ccc2c(C)cc(NCC[C@@H]3CCCOC3)nc2c1 1704312261 HSNDHPAWTIZLQK-AWEZNQCLSA-N 316.470 4.494 0 50 DIAA Cc1c(CO)[nH]c2ccc(-c3ccc(-c4cn[nH]c4)cc3)cc12 1875244001 IAHVDNYINMHBDF-UHFFFAOYSA-N 303.365 4.026 0 50 DIAA COc1ccc2nc(C)cc(Nc3ccc(N(C)C)cc3)c2c1 143898 ONOCXTXQYPUXOI-UHFFFAOYSA-N 307.397 4.361 0 50 DIAA COc1ccc(NC(=S)Nc2ccc(C)cc2C)c(OC)c1 306661 DZOLXTRXBHBKNB-UHFFFAOYSA-N 316.426 4.130 0 50 DIAA CCc1ccccc1NC(=O)c1cc(-c2ccccc2OC)on1 423725 HCWKHPYFVXTEFF-UHFFFAOYSA-N 322.364 4.165 0 50 DIAA C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccccc1Cl 471697 FHPPCURCUVGFFZ-LLVKDONJSA-N 324.207 4.077 0 50 DIAA COc1ccc(C(=O)CCNc2cc(Cl)ccc2OC)cc1 2521080 FTRGLRFWRQYUBT-UHFFFAOYSA-N 319.788 4.042 0 50 DIAA C[C@H]1CC(C)(C)N([C@H](O)C(Cl)(Cl)Cl)c2ccccc21 4566216 SRAQWSQXHMWXAT-JOYOIKCWSA-N 322.663 4.467 0 50 DIAA Fc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1F 4990240 UUIXSQDIWURWCK-UHFFFAOYSA-N 301.380 4.420 0 50 DIAA c1ccc(C(c2ccccc2)c2nc(-c3ccccn3)no2)cc1 6698056 POPSAYSQHSBXJX-UHFFFAOYSA-N 313.360 4.312 0 50 DIAA COc1ccc(C[C@@H](C)NCc2cccc(C(F)(F)F)c2)cc1 19636655 MWKBBHQWUSYYJS-CYBMUJFWSA-N 323.358 4.435 0 50 DIAA Cc1ccc(-c2nccn2C[C@H](c2sccc2C)N(C)C)o1 77286788 RIHOEZUHPXSLMH-CQSZACIVSA-N 315.442 4.124 0 50 DIAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2ccc(O)cc2)C1 91664124 FLVQLHVVCCWPFZ-IBGZPJMESA-N 301.430 4.267 0 50 DIAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC[C@H]2c2ccc[nH]2)cc1C 241923284 UERKSSQVRWAKMP-LNLFQRSKSA-N 308.425 4.099 0 50 DIAA C[Si](C)(C)CN(Cc1ccccc1)CC1(N)CCCCC1 526058673 HHDPYUUHZQUCNL-UHFFFAOYSA-N 304.554 4.028 0 50 DIAA Cc1c(C(=O)N[C@@H]2CCCc3cnccc32)oc2c(F)cccc12 889276203 IDFFUNZXDZQGRE-MRXNPFEDSA-N 324.355 4.083 0 50 DIAA Clc1cncc(Cl)c1COc1ccc2c(c1)COCC2 2325772391 MMKLAPONFGSHKM-UHFFFAOYSA-N 310.180 4.040 0 50 DIAA CC(C)(C)C1=NO[C@@H](c2nc(CC(C)(C)C(C)(F)F)no2)C1 2325777611 OOIVSFWDKCYRJS-SECBINFHSA-N 315.364 4.157 0 50 DIAA C[C@H]1C(=O)C2(CCCCC2)C(=O)O[C@@H]1c1ccc(Cl)cc1 34997 LTOSZYPQROLCCO-RISCZKNCSA-N 306.789 4.094 0 50 DIAA O=C(CN1CCCCC1)N1c2ccccc2Sc2ccccc21 157470 SAOXTUXETQWGLY-UHFFFAOYSA-N 324.449 4.302 0 50 DIAA CCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1 303230 ORFWDOVIDIHDGW-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA CCCN(Cc1cc(Br)ccc1OC)CC1CC1 4989116 ZDVHQYYZRGCWPP-UHFFFAOYSA-N 312.251 4.080 0 50 DIAA Cc1nn([C@H](C)C2CC2)c2nc(-c3ccc(O)c(Cl)c3)[nH]c12 20452129 ATMIHQVLOYRGSM-SECBINFHSA-N 316.792 4.065 0 50 DIAA O=C(NCc1ccc(F)cc1)N1CCC[C@@H]1c1ccc(F)cc1 31031594 BCISPUKHSAIKKO-QGZVFWFLSA-N 316.351 4.012 0 50 DIAA Cc1cccc(CN(C(=O)CCc2ccc(O)cc2)C(C)C)c1 55134058 RFKOGDUYHGMPQC-UHFFFAOYSA-N 311.425 4.070 0 50 DIAA Cc1cn(Cc2nc(-c3cccc(C(F)(F)F)c3)oc2C)cn1 67713338 CAQFACVGQZYAFD-UHFFFAOYSA-N 321.302 4.222 0 50 DIAA Fc1cccc(F)c1CC[C@H]1CCCN(Cc2cccnc2)C1 71575534 WNALQPOYRBXIJJ-OAHLLOKOSA-N 316.395 4.205 0 50 DIAA c1ccc(C(c2ccccc2)(c2ccccc2)n2cnnc2)cc1 139468749 XSVJCWHRKXWJMW-UHFFFAOYSA-N 311.388 4.118 0 50 DIAA CSc1ccccc1C(=O)Nc1c[nH]nc1-c1ccccc1 194369413 KPTZKBMWLJWKIH-UHFFFAOYSA-N 309.394 4.051 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N1CCCCC[C@H]1C(C)C 239869307 CYBNATSYQBPOTE-HNNXBMFYSA-N 306.450 4.222 0 50 DIAA O=C(CC[C@@H]1CCOC1)N1CCCC[C@@H]1c1cccc(Cl)c1 240321538 FAEICZMTTPJEJX-RHSMWYFYSA-N 321.848 4.210 0 50 DIAA C[C@H](NCc1ccoc1)c1csc(-c2ccccc2F)n1 462898126 ZJKMDJUGZUZMRY-NSHDSACASA-N 302.374 4.393 0 50 DIAA Cc1cc(F)ccc1-c1nc(N2CCOCC2)cc2ccccc12 1239737389 AHGPLIIBPPNKLT-UHFFFAOYSA-N 322.383 4.186 0 50 DIAA CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(O)cc12 55130 KZFFTSBSFGSJFS-UHFFFAOYSA-N 309.365 4.130 0 50 DIAA COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccccc1F 94920 CKULBKBTFGAIIB-UHFFFAOYSA-N 314.143 4.393 0 50 DIAA CCC(=O)Nc1ccc(NC(=O)c2ccc3ccccc3c2)cc1 444434 XLWBEMDVOIMWQB-UHFFFAOYSA-N 318.376 4.441 0 50 DIAA Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1 815089 UWPVCRCVQCPTCT-UHFFFAOYSA-N 318.376 4.243 0 50 DIAA Cc1ccc2[nH]c(-c3ccc(NC(=O)C(F)(F)F)cc3)nc2c1 4755864 UXGVIFQQGVATNS-UHFFFAOYSA-N 319.286 4.039 0 50 DIAA c1ccc(COc2ccc(OCCN3CCCCC3)cc2)cc1 4845549 WFTUOFGGLKWFNW-UHFFFAOYSA-N 311.425 4.130 0 50 DIAA CC[C@@H](C)NC(=O)Nc1ccc(Br)cc1Cl 6726104 JWLVUMDTLQKCBN-SSDOTTSWSA-N 305.603 4.023 0 50 DIAA CC(=O)N[C@H]1C[C@@H](c2c(C)cccc2Cl)O[C@@H](C(C)C)C1 65383367 IPVULJYHNYJKEI-BMFZPTHFSA-N 309.837 4.029 0 50 DIAA CC(=O)c1ccc(-n2ccnc2-c2ccc(O)c(Cl)c2)cc1 82097672 YESJJVSIKPADGE-UHFFFAOYSA-N 312.756 4.101 0 50 DIAA Cc1cc(C)c(NCc2nc(C(C)C)no2)cc1Br 186023649 LJJFOINKBDLMKD-UHFFFAOYSA-N 324.222 4.184 0 50 DIAA CC(C)[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1nc(C2CC2)no1 239653930 BLQPKWNSFOLVNB-VRXFMZDNSA-N 315.461 4.058 0 50 DIAA C[C@H](c1ccsc1)c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1 299740235 XHKOZZZRKILHLU-WXHSDQCUSA-N 306.431 4.202 0 50 DIAA C[C@H]1CN(C(=O)c2ccc(OC(C)(C)C)cc2)CC(C)(C)C1 622505598 GSZMTSYUDMTQCY-CQSZACIVSA-N 303.446 4.372 0 50 DIAA CN(C)c1ncccc1CNc1ccccc1N1CCCCCC1 1117576484 IWIJAVMWQDRGHP-UHFFFAOYSA-N 324.472 4.140 0 50 DIAA OC[C@H]1CCC[C@@H](n2ccnc2-c2ccc3cc(O)ccc3c2)C1 1857730218 MFJVNXABRZCLMZ-KBXCAEBGSA-N 322.408 4.133 0 50 DIAA Cn1ncc2ccc(CN[C@H]3CCCSc4ccccc43)cc21 2325737304 BIRRHFWZOBJICZ-KRWDZBQOSA-N 323.465 4.290 0 50 DIAA CC[C@H]1C[C@](C)(c2csc(Nc3ccccc3)n2)OC1=O 345958 SWTBNNNBHYZFID-MEDUHNTESA-N 302.399 4.075 0 50 DIAA C[C@H](SCc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 609186 RJOGKSLHMKYQDS-NSHDSACASA-N 307.365 4.225 0 50 DIAA CCc1ccccc1-n1c(S)nnc1-c1ccc(Cl)cc1 609196 OKPGQPLZOPBUNF-UHFFFAOYSA-N 315.829 4.439 0 50 DIAA Cc1ccc(Nc2cccc3cccc(S(=O)(=O)O)c23)cc1 1712810 FDXOYIGOUGEQBC-UHFFFAOYSA-N 313.378 4.139 0 50 DIAA Cc1sc2[nH]c(=S)n(-c3ccc(Cl)cc3)c(=O)c2c1C 2619152 ZGCDRHOUZNTONH-UHFFFAOYSA-N 322.842 4.380 0 50 DIAA Cc1ccsc1C(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 12299220 JRFAMGGBMCJQTD-HNNXBMFYSA-N 317.429 4.291 0 50 DIAA CC[C@H](C)N(Cc1ccncc1)Cc1ccc(O)c(Cl)c1 63847250 UOSJZNFBGHLOJI-ZDUSSCGKSA-N 304.821 4.241 0 50 DIAA Cc1ccc2nc([C@H](NC3CCSCC3)C(C)C)[nH]c2c1 67673485 DVAQGAKYMSORIP-MRXNPFEDSA-N 303.475 4.054 0 50 DIAA O=C(c1c[nH]nc1C1CCCCC1)N1CCC[C@H]1c1ccco1 91625558 FXPJNDNNVOFIII-HNNXBMFYSA-N 313.401 4.028 0 50 DIAA Oc1ccc2cc(CN3CCC(c4ccncc4)CC3)ccc2c1 97117611 OLEPSUKYBOAOGI-UHFFFAOYSA-N 318.420 4.320 0 50 DIAA Clc1snnc1CNc1ccccc1N1CCCCCC1 170020527 AOKIPICOAVMHQN-UHFFFAOYSA-N 322.865 4.184 0 50 DIAA CCn1nc(/C=C/c2nc3cnccc3s2)c2ccccc21 1875263027 OSZJJKYLGVDOBA-BQYQJAHWSA-N 306.394 4.231 0 50 DIAA Cc1cc(C)n(-c2ncnc3sc(C)c(-c4ccccc4)c23)n1 102579 SVPTYFQAPONVFM-UHFFFAOYSA-N 320.421 4.469 0 50 DIAA COC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 127361 WLKYBLWTJLCBPU-UHFFFAOYSA-N 311.381 4.023 0 50 DIAA O=C(NCCc1ccc(Cl)cc1)Nc1cccc(Cl)c1 137655 GUFALNAJWRRFDJ-UHFFFAOYSA-N 309.196 4.358 0 50 DIAA Cc1ccccc1-c1nnn(Cc2ccc(Cl)cc2Cl)n1 170591 CKZAKCXUXWFSSN-UHFFFAOYSA-N 319.195 4.004 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 245894 RGTUZHNVAXNNKI-UHFFFAOYSA-N 323.845 4.374 0 50 DIAA CCOc1cccc(=O)c2c(C)n(-c3ccc(C)cc3)c(C)c12 297698 YGOAJCJLRGBPMJ-UHFFFAOYSA-N 307.393 4.315 0 50 DIAA biogenic Cc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1 446249 XXUXHPXKERVBDA-UHFFFAOYSA-N 318.214 4.442 0 50 DIAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)Nc1cccc(F)c1 453132 MLICLRYVBVKZJN-LLVKDONJSA-N 302.324 4.338 0 50 DIAA COc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2C)c1 526605 JFZHYEUABINGJF-UHFFFAOYSA-N 324.376 4.306 0 50 DIAA COc1ccc(Cl)cc1NC(=O)CCCOc1ccccc1 2739653 KGXKRSVOFNDCAE-UHFFFAOYSA-N 319.788 4.146 0 50 DIAA COc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1F 4839961 FICWCUZLGCPXNW-UHFFFAOYSA-N 313.250 4.105 0 50 DIAA Cc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)c1ccccc1 12651466 SWIBKCNSOVHTFE-UHFFFAOYSA-N 310.397 4.232 0 50 DIAA Cc1ccc(C)c([C@@H](NC(=O)C2CCCCC2)c2cccnc2)c1 15839862 FZXFVPNOJOAQQX-FQEVSTJZSA-N 322.452 4.484 0 50 DIAA COc1ccc(CCC(=O)N2CCC[C@H]2c2cccc(C)c2)cc1 36620310 RWDOCRHFBWWGAY-FQEVSTJZSA-N 323.436 4.300 0 50 DIAA COc1cccc(-c2c(-c3ccccc3)ncn2CCF)c1F 65371937 IAKYMMHXQYMQQP-UHFFFAOYSA-N 314.335 4.334 0 50 DIAA Cc1nc(CN2CCC[C@H](CCc3c(F)cccc3F)C2)co1 71745501 RLBJXRUTMMTDSJ-CQSZACIVSA-N 320.383 4.106 0 50 DIAA CC[C@H](C)OC(=O)[C@@H](c1ccccc1Cl)N1CCCCC1 96026436 PKAKWGOWJXXOHO-XJKSGUPXSA-N 309.837 4.209 0 50 DIAA c1ccc(CC[n+]2cn(Cc3ccccc3)c3ccccc32)cc1 169667244 PSLPDVMHIWXGPT-UHFFFAOYSA-N 313.424 4.220 0 50 DIAA COc1ccc(-c2noc([C@H]3CCCC(F)(F)C3)n2)cc1OC 284010639 ZKBCUNBCLAIUGG-NSHDSACASA-N 324.327 4.047 0 50 DIAA CCCO[C@@H]1CCCN(C(=O)Nc2ccc3oc(C)cc3c2)C1 299771945 XYYCOPYWEUSLKO-MRXNPFEDSA-N 316.401 4.164 0 50 DIAA C[C@H](N[C@H]1CCCC1(F)F)c1nc(C(F)(F)F)cs1 672622295 WIMASDHFRNEEQD-BQBZGAKWSA-N 300.296 4.000 0 50 DIAA C=CC(=O)N(C)[C@H](C)c1sc(-c2ccc(C)cc2)nc1C 1338389164 HABHVHFKBTYNFP-CYBMUJFWSA-N 300.427 4.132 0 50 DIAA CN(CC[C@H]1CCCCO1)Cc1cc(C(F)(F)F)ccc1F 1529186306 BMOWLNCQKAUVBK-CQSZACIVSA-N 319.342 4.236 0 50 DIAA CCc1ccc(CN[C@@H](Cc2ccncc2)c2cccnc2)cc1 1875322787 IDOCFPLURUXXJN-NRFANRHFSA-N 317.436 4.113 0 50 DIAA COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 305983 IHOGFEGJADPUTJ-UHFFFAOYSA-N 302.713 4.247 0 50 DIAA Cc1cc(O[C@H](C)C(=O)NCc2ccccc2)cc(C)c1Cl 352042 DVSLGWIGMUAXIA-CQSZACIVSA-N 317.816 4.041 0 50 DIAA O=C(c1ccc(Cl)cc1)c1cnc2sc3ccccc3n12 390179 KRVHFRFRNSNHFQ-UHFFFAOYSA-N 312.781 4.433 0 50 DIAA CCc1cc(=O)oc2cc(C)cc(OC(=O)C3CCCCC3)c12 858680 CCIRREXCHGCHOG-UHFFFAOYSA-N 314.381 4.150 0 50 DIAA Cc1nn2c(NC(C)C)c3c(nc2c1-c1ccccc1)CCCC3 2239032 XMRPBQXTPDPZLE-UHFFFAOYSA-N 320.440 4.404 0 50 DIAA Cc1nc(SCCOc2ccc(F)cc2)c2ccccc2n1 2503978 IBFQURMLTBGWAI-UHFFFAOYSA-N 314.385 4.248 0 50 DIAA CCC1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1 4980259 FVTJDBHHUDZTIU-UHFFFAOYSA-N 300.490 4.394 0 50 DIAA C[C@H](c1cncs1)N(C)C(=O)CCCc1ccc(Cl)cc1 77387228 RQQMUYJFBKXCFE-GFCCVEGCSA-N 322.861 4.339 0 50 DIAA CC[C@H](Nc1ncnc2onc(C)c12)c1ccc(Cl)cc1 195507357 GNMLAFLNKUUGHL-LBPRGKRZSA-N 302.765 4.143 0 50 DIAA COC(=O)c1cc(-c2ccccc2)nc(-c2ccc(OC)cc2)c1 328578945 AOXRAVSJOBCANT-UHFFFAOYSA-N 319.360 4.211 0 50 DIAA CN(Cc1ccccc1)C(=O)c1ccncc1Oc1ccccc1 440427383 NTGCVLIVGKTMOQ-UHFFFAOYSA-N 318.376 4.146 0 50 DIAA COc1nccc2cc(NC(=O)[C@H](C)c3ccsc3)ccc12 1460217045 KALKMCFTWYAEMG-LLVKDONJSA-N 312.394 4.047 0 50 DIAA CC(C)CNC(=O)c1ccc(-c2cc(F)cc3cccnc23)o1 1506399096 AMJJLGXDVFIKJQ-UHFFFAOYSA-N 312.344 4.020 0 50 DIAA CC(C)c1ccccc1CNC(=O)C[C@H]1OCCCC1(C)C 1875353876 JGCBLZXAVVNDMH-QGZVFWFLSA-N 303.446 4.022 0 50 DIAA COc1ccc([C@@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 35968 GBLBLDYIMURUOX-CQSZACIVSA-N 311.425 4.484 0 50 DIAA CCOc1ccc(Br)cc1-c1nc2ccccc2[nH]1 404606 LJFBGSSNPFGXJV-UHFFFAOYSA-N 317.186 4.391 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)C[C@H](C)c2ccccc2)cc1 451129 QMVYVVJGQUJQQA-HOTGVXAUSA-N 311.425 4.456 0 50 DIAA CN1CCC(N[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 2499304 MBAPSEWVRUUZKT-LJQANCHMSA-N 314.860 4.113 0 50 DIAA Cc1c(-c2ccc(O)cc2)nc2ccc(Cl)cc2c1C(=O)O 3883716 GANQTYWVIMDQNV-UHFFFAOYSA-N 313.740 4.267 0 50 DIAA CSc1nc(-c2cccc(C)c2)nc2c1COC(C)(C)C2 5302891 RQIMGFFKTCFKTI-UHFFFAOYSA-N 300.427 4.025 0 50 DIAA CCn1nc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C 5954441 LJNVAMCVDXOACC-UHFFFAOYSA-N 315.461 4.065 0 50 DIAA Cc1cc(C)nc(NC(=O)Nc2ccc(Br)cc2)c1 6715410 LAIFTNNODJQNNE-UHFFFAOYSA-N 320.190 4.105 0 50 DIAA CCc1cc([C@H]2CCCN2C(=O)Nc2cc(C)ccc2C)on1 64985024 XJOMLSQKVQRKSU-MRXNPFEDSA-N 313.401 4.223 0 50 DIAA Clc1ccc([C@@H]2CN(c3nccs3)CCO2)cc1Cl 72477415 CTQAKKCXIIFMQQ-LBPRGKRZSA-N 315.225 4.028 0 50 DIAA O=C(c1cccnc1)c1cn(CCCCCF)c2ccccc12 95705109 CNMQLCYLJPWHEW-UHFFFAOYSA-N 310.372 4.407 0 50 DIAA in-vitro Cc1ccccc1C(NC1CCN(C)CC1)c1ccccc1C 129479300 ZKFRCAJTLCOBAN-UHFFFAOYSA-N 308.469 4.077 0 50 DIAA CCOc1ccc(O[C@H](C)c2nnc(-c3ccsc3)o2)cc1 1345615486 OCRPLRVQNLPLHX-LLVKDONJSA-N 316.382 4.337 0 50 DIAA Cc1cc(Cl)c(-c2ccc([C@H]3CNC(=O)C3)cc2)cc1F 1857735079 GYPSCNSMRQASNS-CYBMUJFWSA-N 303.764 4.058 0 50 DIAA CCOc1ccccc1C(=O)Nc1nc2ccc(C)cc2s1 35570 PESBCLRIMLYFHC-UHFFFAOYSA-N 312.394 4.256 0 50 DIAA CCc1cccc(CC)c1NC(=O)c1cc2ccccc2oc1=O 145169 XQEBHACDPMFKSR-UHFFFAOYSA-N 321.376 4.170 0 50 DIAA CCOC(=O)c1c(C)n(C)c2cc(Nc3ccccc3)c(O)cc12 286999 DWEIAMLKRHTLSK-UHFFFAOYSA-N 324.380 4.113 0 50 DIAA Cc1nc2sc(C(=O)c3ccc(F)cc3)c(N)c2c(C)c1C 297092 JGMKVXVTLBCOQC-UHFFFAOYSA-N 314.385 4.174 0 50 DIAA COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1Cl 309408 BYXMQIIKWKVRSI-UHFFFAOYSA-N 314.143 4.393 0 50 DIAA Cc1ccc(OCCCOc2ccc(C=O)cc2Cl)cc1 2866747 CGWFZQRLGWKSJT-UHFFFAOYSA-N 304.773 4.309 0 50 DIAA CCC[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(OC)cc3)=NN12 13616508 XBCWJYKTCSNDMA-QUCCMNQESA-N 322.408 4.365 0 50 DIAA CC1=C(C)C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2C1 101725389 LMVSIZHBCAPPIQ-ZIAGYGMSSA-N 324.207 4.229 0 50 DIAA C/C(O)=C/[C@@]1(C)Oc2ccccc2[C@@H]2CC(c3ccco3)=NN21 102278017 SCJOTLHZVRYEBY-LMVHURLUSA-N 310.353 4.001 0 50 DIAA C[C@@H]1c2ccccc2CCN1C(=O)Nc1ccc2ccn(C)c2c1 173831745 VENKEXCJDWBTJK-CQSZACIVSA-N 319.408 4.330 0 50 DIAA Cc1cc(F)ccc1-c1ccc(CNc2nnc(C3CC3)o2)o1 181517412 BJAXOCJVGWJFLB-UHFFFAOYSA-N 313.332 4.267 0 50 DIAA Cc1cc([C@H]2CCCCN2Cc2ccc3ccn(C)c3c2)no1 216003498 IQSKYMHVEFTXJW-GOSISDBHSA-N 309.413 4.202 0 50 DIAA Cc1ccc(-c2ccc(OCc3ccc(C(=O)O)cn3)cc2)cc1 325217825 LCXGDLHBFMJRIF-UHFFFAOYSA-N 319.360 4.334 0 50 DIAA Cc1cnc(-c2cccc(NC(=O)N3CCC[C@@](C)(F)C3)c2)o1 454757713 JVYLQEIMSOQANS-QGZVFWFLSA-N 317.364 4.006 0 50 DIAA O=C(NCC[C@H]1CC1(F)F)Nc1ccc(OC2CCCC2)cc1 621398773 QGKIURLRYGHABU-LBPRGKRZSA-N 324.371 4.175 0 50 DIAA C[C@@H](c1ccccc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 229313 YCHLCDGXVTXOQJ-BLLLJJGKSA-N 313.784 4.023 0 50 DIAA O=C1C[C@H](c2ccc3c(c2)OCO3)Nc2ccc3ccccc3c21 276255 OXOOBUZIALJKHK-MRXNPFEDSA-N 317.344 4.308 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)c1ccc(Br)o1 309314 FUQPPVGBOOSJKB-UHFFFAOYSA-N 314.566 4.256 0 50 DIAA Cc1ccc(SCCC(=O)NCc2ccc(Cl)cc2)cc1 555090 ZAKRIINRKYTAGK-UHFFFAOYSA-N 319.857 4.447 0 50 DIAA Cc1ccc(C(=O)C[C@@H](C(=O)O)c2c(C)[nH]c3ccccc23)cc1 4488161 DTRLWEPPVCXYIH-MRXNPFEDSA-N 321.376 4.226 0 50 DIAA CCC(CC)n1nc(C)c2nc([C@@H]3CCOC(C)(C)C3)[nH]c21 19882885 NGNZFFXGCLLDRW-GFCCVEGCSA-N 304.438 4.102 0 50 DIAA CCN(CC)CCCNC(=N)[C@H](C)c1ccc(CC(C)C)cc1 25504007 PGOMMNOHXDTPOT-QGZVFWFLSA-N 317.521 4.287 0 50 DIAA C[C@@H](c1ccccn1)N(C)Cc1ccc(-c2ccccn2)cc1 65409951 PYYXVYPNICFOBE-INIZCTEOSA-N 303.409 4.337 0 50 DIAA O=C1CCCC(=O)C1[C@H]1c2ccccc2Oc2ccc(F)cc21 100816110 VONJHGSHHLLWKN-SFHVURJKSA-N 310.324 4.002 0 50 DIAA O=C(/C=C/c1ccc(Cl)cc1Cl)N[C@@H]1C[C@H]2CC[C@H]1C2 108570640 LJAADAIWAMUVQM-WFNBATQASA-N 310.224 4.311 0 50 DIAA CCN(C(=O)CSCc1ccccn1)c1ccccc1Cl 252485993 HGURCQRASRSORV-UHFFFAOYSA-N 320.845 4.021 0 50 DIAA CC(=O)c1c(F)cccc1N1C[C@@H](C)O[C@H](c2ccsc2)C1 252517208 BYKZATKQQYIETI-BZNIZROVSA-N 319.401 4.056 0 50 DIAA Cc1nnc([C@H](C)N[C@H](C)c2ccc3c(c2)CCCC3)s1 274159169 GIJVQTIUHWMHLZ-NEPJUHHUSA-N 301.459 4.137 0 50 DIAA Cc1ccccc1[C@H](C)Cc1nc(-c2ccc(O)c(F)c2)no1 445482658 SZKAZESXSDLITB-GFCCVEGCSA-N 312.344 4.236 0 50 DIAA C[C@H](N[C@@H]1CCCC1(F)F)c1nc(C(F)(F)F)cs1 672622296 WIMASDHFRNEEQD-NKWVEPMBSA-N 300.296 4.000 0 50 DIAA Cc1nc(CN[C@H](C)CCSc2ccc(F)cc2)cs1 821864797 WQNGLXKJFVCNFB-LLVKDONJSA-N 310.463 4.251 0 50 DIAA O=C(Nc1cc(Cl)cc(Cl)c1F)c1ccc2cccnn12 1624742388 HFBVUDWSQHYQLV-UHFFFAOYSA-N 324.142 4.033 0 50 DIAA COc1c(C)cc(C)cc1CN1CCC[C@]2(CCC[C@H]2OC)C1 1704306927 XZLMQDNRMZVYCG-UYAOXDASSA-N 317.473 4.093 0 50 DIAA Cc1ccc(NC(=O)c2ccc(Br)cc2)c(C)c1 260707 CGUNDMXTDHRITR-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA Cc1cccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)n1 310287 XOMZIARGIYGRDS-IBGZPJMESA-N 315.376 4.161 0 50 DIAA Cc1cccc(OCC(=O)Nc2ccc(F)c(Cl)c2)c1C 459027 DTENRTYECAINBB-UHFFFAOYSA-N 307.752 4.113 0 50 DIAA CC(=O)N(CC[C@@H](c1ccccc1)c1ccco1)Cc1ccco1 464839 GZQMLSUGZLIFSM-IBGZPJMESA-N 323.392 4.443 0 50 DIAA Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(C)c12 478309 UEYKQFKCXMRWNW-UHFFFAOYSA-N 318.328 4.387 0 50 DIAA biogenic CCCCn1c([C@@H](C)NC(=O)c2ccccc2)nc2ccccc21 2721305 KAUOMBUKUKRRLD-OAHLLOKOSA-N 321.424 4.327 0 50 DIAA FC(F)(F)c1nc(NCc2ccccc2)c2ccccc2n1 11990416 OBDCKGYVADYWOX-UHFFFAOYSA-N 303.287 4.261 0 50 DIAA Cc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3ccoc3)C2)c1 19837925 YCKBYEMHYPKQBC-SFHVURJKSA-N 321.424 4.358 0 50 DIAA O=C(c1cccc(F)c1)N1CCC[C@@H]1c1ccc(Cl)cc1 36620565 PJBQIXDUYDSJAS-MRXNPFEDSA-N 303.764 4.456 0 50 DIAA C/C(=C\c1ccco1)CN(CCN(C)C)Cc1sccc1C 55281751 MCJRLQPZCOYTKJ-NTCAYCPXSA-N 318.486 4.117 0 50 DIAA Cc1cccc([C@H]2CCCN2c2nc(-c3ccccc3)ns2)n1 150929915 RFGUFVZHXWRGFM-MRXNPFEDSA-N 322.437 4.250 0 50 DIAA C[C@H](Nc1cccc2c1OCCO2)c1ccc(OC(F)F)cc1 194444511 LZLHKOMRXQJPGJ-NSHDSACASA-N 321.323 4.232 0 50 DIAA C[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1ccc(-n2ccnc2)cc1 245285423 XDVRKARJJUBLEL-XXIYAKGTSA-N 321.468 4.348 0 50 DIAA CC(C)(C)c1nc(SCC2CC3(C2)CC(F)(F)C3)n[nH]1 2325783541 FFUBRRQDEAEDDR-UHFFFAOYSA-N 301.406 4.020 0 50 DIAA CCc1cccc2cc(CN[C@](C)(C(=O)O)c3ccccc3)oc12 2325865805 QZISZHWBELIOSK-FQEVSTJZSA-N 323.392 4.085 0 50 DIAA CC1(C)[C@@H](C(=O)Nc2ccccc2F)[C@@H]1C=C(Cl)Cl 41378 AOJMWCGLKUYAFE-QPUJVOFHSA-N 302.176 4.355 0 50 DIAA CCc1ccc(Oc2coc3cc(OC(C)=O)ccc3c2=O)cc1 307681 AQQGJGLZBZPJDM-UHFFFAOYSA-N 324.332 4.073 0 50 DIAA Cc1ccc(OCCn2c(C)c(C=O)c3ccccc32)cc1C 336403 NEHAXMXMFNXVHX-UHFFFAOYSA-N 307.393 4.458 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)OCc1ccc2c(c1)OCO2 395238 OJHYVBPUTBOBMK-UHFFFAOYSA-N 319.744 4.126 0 50 DIAA Cc1ccc([C@H](NC(=O)C(F)(F)F)c2ccccc2)cc1C 438147 KNIFHARTTIHJPU-OAHLLOKOSA-N 307.315 4.071 0 50 DIAA Cc1cc(Br)ccc1NC(=O)[C@@H](C)c1ccccc1 465198 GWBPMBPTSBUGLL-LBPRGKRZSA-N 318.214 4.500 0 50 DIAA COc1ccc(C(=O)Nc2cc(C(C)C)c(OC)cc2C)cc1 471303 WJAYXJCXNYVGHE-UHFFFAOYSA-N 313.397 4.388 0 50 DIAA CCOC(=O)N[C@@H](c1ccccc1F)[C@@H]1CCCCCCC1=O 1394475 VWADWCHWRONRRC-PBHICJAKSA-N 321.392 4.152 0 50 DIAA CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2558122 ZCWSUZJGZZFSHM-UHFFFAOYSA-N 306.446 4.483 0 50 DIAA c1ccc(N[C@H](c2ccccc2)n2nnc3ccccc32)cc1 2571473 YMTDQMJMCNVZCM-IBGZPJMESA-N 300.365 4.090 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)Nc2nc3c(s2)CCCC3)C1(C)C 4511953 HVYQPEABVVQOSH-BXUZGUMPSA-N 304.459 4.199 0 50 DIAA Cc1ccccc1C(O)(c1ccccc1C)c1ccccc1N 4629083 AESCBUTWJJXJGA-UHFFFAOYSA-N 303.405 4.170 0 50 DIAA Cc1ccc(C)c(-n2c(S)nnc2-c2sccc2C)c1 6533782 APVAWDUKGULEFE-UHFFFAOYSA-N 301.440 4.210 0 50 DIAA O=c1oc2cc(O)ccc2cc1-c1ccc(OC(F)(F)F)cc1 11765878 REVYWRKLEWXJDD-UHFFFAOYSA-N 322.238 4.064 0 50 DIAA biogenic CCC[C@@H](C)NC(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1 16649667 KRMXNOGMYIMLED-OAHLLOKOSA-N 324.424 4.166 0 50 DIAA Cc1ccc(CN2CCc3n[nH]c(/C=C/c4ccccc4)c3C2)o1 19148928 ITKYYGLPACMYRY-CSKARUKUSA-N 319.408 4.040 0 50 DIAA COc1cccc(CCNCc2cccc(C(F)(F)F)c2)c1 19855970 QGAQBUGDIXAVSO-UHFFFAOYSA-N 309.331 4.046 0 50 DIAA CCc1nc(C)c(CN(Cc2ccsc2)Cc2ccco2)[nH]1 55403056 PRDBALDWOBLKEA-UHFFFAOYSA-N 315.442 4.137 0 50 DIAA C[C@H](c1ccncn1)N(C)Cc1ccc(C2CCCC2)s1 216028509 HRWMJUHIOHVCGK-CYBMUJFWSA-N 301.459 4.389 0 50 DIAA CCCc1nc(CN2CCCC[C@H]2c2nccn2CC)cs1 225520197 QPNVEHZKZHSDJS-HNNXBMFYSA-N 318.490 4.039 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239174429 QAPNWNUZRUXEPP-GGOFEBJYSA-N 321.848 4.048 0 50 DIAA Cc1nc(C)c(-c2csc(C[C@H](C)n3cc(Cl)cn3)n2)o1 268712142 DLVQXQLGGNRIBF-QMMMGPOBSA-N 322.821 4.069 0 50 DIAA CCCCN(Cc1cccc(Cl)c1)C(=O)Cc1cc(C)no1 952862957 SREDKACBQLUDDC-UHFFFAOYSA-N 320.820 4.008 0 50 DIAA Cc1ncc(Cl)c(N[C@H](CC(C)(C)C)c2cccnc2)n1 1704309178 NMYZGAMGBHWXTH-CQSZACIVSA-N 304.825 4.423 0 50 DIAA O=c1c(-c2cccs2)c(O)[nH]c2ccc(-c3cccnc3)cc12 2356152438 IXVQALBCBHRVMB-UHFFFAOYSA-N 320.373 4.024 0 50 DIAA O=C(OCC(c1ccccc1)c1ccccc1)c1cccnc1 50677 YFQZPIBDZWPGBZ-UHFFFAOYSA-N 303.361 4.071 0 50 DIAA CCC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1 274847 TWDDFGUXTRUDSK-UHFFFAOYSA-N 313.788 4.087 0 50 DIAA COc1cccc(NC(=O)Oc2cccc3ccc(C)nc23)c1 396684 LQHGHMAFIAYGJJ-UHFFFAOYSA-N 308.337 4.163 0 50 DIAA C[C@H]1CCCC[C@H]1NC(=O)CSc1nc2ccccc2s1 470398 SSNVUWOKBCGXIR-NWDGAFQWSA-N 320.483 4.083 0 50 DIAA O=C(/C=C/c1cccs1)NCc1ccc(Cl)c(Cl)c1 473646 UTAADHUJDRYELE-GQCTYLIASA-N 312.221 4.385 0 50 DIAA C[C@H](NC(=O)/C=C/c1cccs1)C12CC3CC(CC(C3)C1)C2 4652342 QBPNNMPWFZJZHQ-YMBFRKODSA-N 315.482 4.482 0 50 DIAA O=Cc1cc(Br)ccc1OC/C=C/c1ccccc1 6529044 BQOMLOURFBRIGZ-QPJJXVBHSA-N 317.182 4.354 0 50 DIAA Fc1ccccc1COc1ccccc1CNCc1cccnc1 6671676 QUISWHLWNYJUSB-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA CCCc1cc(NCC(C)C)n2ncc(-c3ccccc3)c2n1 7636172 MKLSMACKXOIWOQ-UHFFFAOYSA-N 308.429 4.417 0 50 DIAA Cc1cc(CCCOCCCc2cc(C)nc(C)c2)cc(C)n1 15782068 IGWAQFSBBXHDCF-UHFFFAOYSA-N 312.457 4.292 0 50 DIAA CC[C@H](C)c1ccc([C@H](C)NC(=O)c2c(C)noc2C)cc1 16604770 ZRMXKMAFUOCRBL-RYUDHWBXSA-N 300.402 4.296 0 50 DIAA c1ccc(-c2ncn(CCc3ccccn3)c2-c2ccco2)cc1 65394118 PTLQINGYUNKSPD-UHFFFAOYSA-N 315.376 4.448 0 50 DIAA C[C@@H](c1cccs1)n1ccnc1-c1cnc(-c2ccco2)nc1 71416364 UPTMANJNCBDJQA-LBPRGKRZSA-N 322.393 4.271 0 50 DIAA CC(C)(C)OC(=O)N1CCCc2ccc(Br)cc21 74937894 JOJRQDHTJFLVJZ-UHFFFAOYSA-N 312.207 4.137 0 50 DIAA O=C(c1ncoc1C1CC1)N1CCCC[C@H]1CCc1ccccc1 82126304 ANDJSSUICJRAAQ-KRWDZBQOSA-N 324.424 4.180 0 50 DIAA CC[C@@](C)(NC(=O)c1cccc(Cl)c1C)c1nc(C)cs1 192601428 LGIYYZHUZGMAGA-MRXNPFEDSA-N 322.861 4.469 0 50 DIAA Cc1ccc(CCNC(=O)[C@]2(c3cccs3)CC2(C)C)s1 222352836 IDWPWZLEHHFWFZ-QGZVFWFLSA-N 319.495 4.145 0 50 DIAA c1ccc([C@H]2OCC[C@@H]2CNCc2cccc3cccnc23)cc1 328615327 ATMUDHUDMANIMD-TZIWHRDSSA-N 318.420 4.102 0 50 DIAA C[C@H](c1ccccc1)N1CCC(c2ccccc2C(=O)O)CC1 375364553 BMRSEVOWSRVCQS-OAHLLOKOSA-N 309.409 4.325 0 50 DIAA Nc1c(C(=O)c2ccc(Br)s2)oc2ccccc12 54871 UHWVSUDPAPFTIL-UHFFFAOYSA-N 322.183 4.070 0 50 DIAA Cc1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1 237762 RRUSSYLHLAGNSF-UHFFFAOYSA-N 306.361 4.169 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 443226 AGDBNGDNWYBRAK-RMKNXTFCSA-N 309.262 4.496 0 50 DIAA O=C(N[C@@H]1CC1(c1ccccc1)c1ccccc1)c1ccccc1 1707193 ZMMBJYSRTXCIDR-HXUWFJFHSA-N 313.400 4.175 0 50 DIAA Cc1cc2c3c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N3C(=O)C2=O 2431608 RIUIPEPWSMVYBO-OAQYLSRUSA-N 319.404 4.013 0 50 DIAA O=C(Nc1ccc(F)c(Cl)c1)c1cc(-c2cccs2)on1 2465656 IYVALBPZYKWBSB-UHFFFAOYSA-N 322.748 4.448 0 50 DIAA Cc1cccc(C(C)C)c1NC(=O)c1nn(C)c(C)c1Cl 2763089 UCFTXROROGWICG-UHFFFAOYSA-N 305.809 4.066 0 50 DIAA COc1cc(CO)cc(Cl)c1OCc1ccc(Cl)cc1 2819324 DFIKHELIMZNGTK-UHFFFAOYSA-N 313.180 4.073 0 50 DIAA CCN1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1 12208352 PRGDSWOXOOQHKF-UHFFFAOYSA-N 318.420 4.233 0 50 DIAA CC[C@H](C)n1nc(C)c2[nH]c(-c3ccccc3OC(F)F)nc21 19865679 MACAUFNIQZDWSS-VIFPVBQESA-N 320.343 4.307 0 50 DIAA Fc1cccc(-c2noc3c2CN(Cc2cccs2)CC3)c1 20515043 QOVDMDKUFKGYDK-UHFFFAOYSA-N 314.385 4.101 0 50 DIAA CN(C)CCNCc1ccccc1Sc1ccccc1Cl 35287364 KEFJETYMHIDAFA-UHFFFAOYSA-N 320.889 4.142 0 50 DIAA Cc1ccc(Nc2ccccc2C(=O)O)c(Br)c1 71767096 YMMRKCCJZNKNHR-UHFFFAOYSA-N 306.159 4.199 0 50 DIAA FC(F)(F)Oc1ccc(Br)cc1Br 71792152 KKHVOILWGQCNJL-UHFFFAOYSA-N 319.902 4.110 0 50 DIAA CCCCn1nccc1NC(=O)N[C@@H](CC)c1cccs1 96179965 HVPVIHNHTAASPH-LBPRGKRZSA-N 306.435 4.018 0 50 DIAA Cc1ccc(C)c(N2CCN(CC3=CC[C@H]4C[C@H]3C4(C)C)CC2)c1 100418030 DSSWWXYXDHIZDS-VQTJNVASSA-N 324.512 4.418 0 50 DIAA Cc1ccc(-c2nc(C(=O)N(CC3CCC3)C(C)C)cs2)o1 195152042 LPIFQPIKOZTKIB-UHFFFAOYSA-N 318.442 4.362 0 50 DIAA CC(C)=CCC[C@H](C)N[C@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 244842384 UPVGLTARKYVTCB-WNILUJDTSA-N 305.506 4.431 0 50 DIAA Cc1cc(C)c(-n2cccn2)c(CN(C)[C@H](C)c2ccncc2)c1 952965062 BNXAMXWYASBRLG-QGZVFWFLSA-N 320.440 4.077 0 50 DIAA Cc1nc2c(o1)CCC[C@@H]2N[C@@H]1CCOc2c(C)ccc(C)c21 2325774056 ZGEXGUHMGQCCBF-CABCVRRESA-N 312.413 4.091 0 50 DIAA CCOc1ccc2c(c1)nc1n2C(=O)C[C@@H](c2ccccc2)S1 102995 PGFYTJLJFLMTBB-INIZCTEOSA-N 324.405 4.312 0 50 DIAA CCc1ccccc1OCC(=O)Nc1ccc(C)c(Cl)c1 131289 KZFUDCWVWGXNEQ-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA COc1ccc(Br)cc1CN[C@H]1CCCC[C@@H]1C 183659 UKLQDVAMCDQMPL-FZMZJTMJSA-N 312.251 4.126 0 50 DIAA C[C@@]1(c2ccccc2)OC(=O)C=C(c2ccc(Cl)cc2)O1 1117126 BBPOANJBAYGMFP-KRWDZBQOSA-N 300.741 4.127 0 50 DIAA Cc1cc(OCCOC(=O)Nc2ccc(F)cc2)ccc1Cl 1753716 GWWAZFUILHJEBT-UHFFFAOYSA-N 323.751 4.415 0 50 DIAA CC(C)(C)c1ccc(OCCCCn2cncn2)c(Cl)c1 2844512 DOPGSDAUFORLCV-UHFFFAOYSA-N 307.825 4.088 0 50 DIAA O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1 4842706 HGBWAEVEUXXDBS-UHFFFAOYSA-N 313.397 4.023 0 50 DIAA C/C=C/c1ccc(OCCCN2CCCCCC2)c(OC)c1 4985648 HHJMVAPDHTWCBV-YCRREMRBSA-N 303.446 4.373 0 50 DIAA CCc1cc(Br)ccc1NC(=O)c1ccccc1F 13325775 BKKCSLPPFKSGCC-UHFFFAOYSA-N 322.177 4.403 0 50 DIAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCCCC1 13331690 DRTAMJJPKXYLAZ-ZDUSSCGKSA-N 316.228 4.163 0 50 DIAA C[C@@H]1CCCCN1c1ccc(NC(=O)COc2ccccc2)cc1 14268934 OSPMHIQHSYCYJN-MRXNPFEDSA-N 324.424 4.083 0 50 DIAA CC(F)(F)c1cccc(NC2CCN(c3nccs3)CC2)c1 188563314 BIAKLPPOVIMIDW-UHFFFAOYSA-N 323.412 4.336 0 50 DIAA C[C@@H](N[C@H](C)c1ccc(Br)cn1)c1ccccc1 279631428 BVDOQWROGFRTOT-VXGBXAGGSA-N 305.219 4.256 0 50 DIAA Cc1ocnc1-c1noc(C(C)(C)Oc2ccc(Cl)cc2)n1 289317992 YDNKNQWBILVVAQ-UHFFFAOYSA-N 319.748 4.001 0 50 DIAA Cc1ccc(-c2nc(N3CCOCC3)cc3ccccc23)cc1C 1240699970 GYDGUHCEAZNNLT-UHFFFAOYSA-N 318.420 4.355 0 50 DIAA FC(F)(F)Oc1ccc(-c2nccn2C2(C3CC3)CC2)cc1 1857697181 ZQOIJRTWMOSOAU-UHFFFAOYSA-N 308.303 4.348 0 50 DIAA CC1(C)CC[C@](CO)(NCc2cccc(CC3CCC3)c2)C1 2325841830 HLFAJWBEOFBVEV-FQEVSTJZSA-N 301.474 4.060 0 50 DIAA Cc1cncc([C@@H]2CCN(c3nc4cccc(F)c4s3)C2)c1 2325855271 PSGUQYRIGFQNJW-GFCCVEGCSA-N 313.401 4.133 0 50 DIAA CC[C@@H](Sc1ccccn1)C(=O)Nc1ccc(Cl)cc1 299349 CHXFMVVYBXJKOW-CYBMUJFWSA-N 306.818 4.244 0 50 DIAA COc1ccc(CCCC(=O)N[C@H]2CCCC[C@@H]2C)cc1C 304384 IDADHKJDWBLCBE-YOEHRIQHSA-N 303.446 4.021 0 50 DIAA O=C(Nc1ncccc1Cl)c1ccc(Cl)cc1Cl 316333 VSOZHOSVMMNLPA-UHFFFAOYSA-N 301.560 4.294 0 50 DIAA COc1ccc(O[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1 514424 BLFIVTKIOIJXIT-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA CN(c1ccc(O)cc1)c1nc(-c2ccc(F)cc2)cs1 612725 VSVAYKWNDOBZBQ-UHFFFAOYSA-N 300.358 4.423 0 50 DIAA CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)O)c2c1 1459355 YWFZEXWHQUJOBM-UHFFFAOYSA-N 307.349 4.171 0 50 DIAA Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 2558512 FCPXNZXKVCSZFC-UHFFFAOYSA-N 300.427 4.242 0 50 DIAA Cc1cc(C)c(NC(=O)[C@@H]2CCCN2Cc2ccccc2)c(C)c1 3140926 OXIANEDSBSKEQN-IBGZPJMESA-N 322.452 4.215 0 50 DIAA COC(=O)c1ccccc1NC(=O)Oc1ccc(C(C)C)cc1 4105557 DGPXMPWTCOTNAG-UHFFFAOYSA-N 313.353 4.208 0 50 DIAA CCc1ccc(NC(=O)N2CCC[C@@H]2c2c(C)noc2C)cc1 33270515 HBGRRNKJTZZJCO-MRXNPFEDSA-N 313.401 4.223 0 50 DIAA Cc1cccc(-c2nccn2Cc2nc(C(C)(C)C)cs2)n1 67846790 PJIJRONRCHDZRU-UHFFFAOYSA-N 312.442 4.056 0 50 DIAA Cc1cccc2c1CCN2C(=O)c1c(C)noc1-c1ccccc1 155659159 JJAJSRRPPBQBQT-UHFFFAOYSA-N 318.376 4.161 0 50 DIAA C[C@@H]1CSC(S[C@H](C)c2noc(-c3ccccc3)n2)=N1 170615499 PWZSZEQQVAXZIW-NXEZZACHSA-N 305.428 4.022 0 50 DIAA O=C(Nc1nc(-c2ccc(Cl)s2)ns1)c1ccccc1 170623654 XENCOXIMPAYYNM-UHFFFAOYSA-N 321.814 4.172 0 50 DIAA FC(F)(F)c1cc(Oc2ncnc3[nH]ccc23)ccc1Cl 202894367 XHNZNZPCHIQJJA-UHFFFAOYSA-N 313.666 4.422 0 50 DIAA CCCc1ccc(CN2CCC([C@H](O)c3cccs3)CC2)o1 952969412 NEDGOVWPTVLGCA-SFHVURJKSA-N 319.470 4.239 0 50 DIAA COc1ccnc(CN(CCc2c[nH]c3ccccc23)C(C)C)c1 1529188770 CGJFGQDSOOKOQY-UHFFFAOYSA-N 323.440 4.025 0 50 DIAA O=C(C[C@H]1CCOC1)N1c2ccccc2C=Cc2ccccc21 1776000006 QYOFJCTYCHQXAA-OAHLLOKOSA-N 305.377 4.262 0 50 DIAA Cc1nn(-c2ccc(Cl)cc2)c(C)c1/C=C/c1cnccn1 2325855333 STYLTHYCEOIFSE-VMPITWQZSA-N 310.788 4.103 0 50 DIAA CC1(CNC(=O)NC[C@@H]2C[C@H]2C2CCC2)CCC2(CC1)CC2 2325879692 DKDRFSUQTRIRFY-HOTGVXAUSA-N 304.478 4.082 0 50 DIAA COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(C)cc12 76304 RZHNCJWJYJDSPL-UHFFFAOYSA-N 307.349 4.005 0 50 DIAA biogenic Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccccc1F 129862 HVLBSYOGZMOZLN-NSHDSACASA-N 307.752 4.194 0 50 DIAA C[C@@H](NC(=O)COc1cc(Cl)ccc1Cl)c1ccccc1 130348 SKVXBJSUZLIYNN-LLVKDONJSA-N 324.207 4.250 0 50 DIAA C[C@@H](CC(=O)Nc1nnc(CC(C)(C)C)s1)c1ccccc1 249763 COFXMGDWPPGAEH-LBPRGKRZSA-N 317.458 4.259 0 50 DIAA CC(C)c1ccc(OC[C@H](C)NC(=O)c2ccc(F)cc2)cc1 459189 WTYJYQWQPBGRGN-AWEZNQCLSA-N 315.388 4.146 0 50 DIAA CC(C)CCOC[C@H](O)Cn1c2ccccc2c2ccccc21 2493584 XCQSEATZXKQYEI-MRXNPFEDSA-N 311.425 4.218 0 50 DIAA CC(=O)n1c(SCc2ccc(F)cc2)nc2ccccc21 4741820 CJBHVNFMWNLYNL-UHFFFAOYSA-N 300.358 4.128 0 50 DIAA Brc1ccc(OCCCCCCn2ccnc2)cc1 6110405 IRYGYHMJDFFKNF-UHFFFAOYSA-N 323.234 4.285 0 50 DIAA CCOC(=O)c1csc(-c2ccc(C(F)(F)F)c(F)c2)n1 8730093 ZQVSUJZWSFVFOY-UHFFFAOYSA-N 319.279 4.145 0 50 DIAA CCC[C@H](NC(=O)c1cc(C)on1)C12CC3CC(CC(C3)C1)C2 13330760 NCNUSPROLXGFRE-QBNKABOXSA-N 316.445 4.098 0 50 DIAA O=C(CSc1ccc2ccccc2n1)OCc1ccccc1 16621989 NLMGIOPXKOAMKW-UHFFFAOYSA-N 309.390 4.070 0 50 DIAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CO)CC[C@@H]12 71772831 FSKRAXFONXVCRH-MRBRGOBGSA-N 300.442 4.160 0 50 DIAA O=C1O/C(=C\c2ccc(F)c(Br)c2)c2ccccc21 144199379 CPTICOLUIJZBHY-ZSOIEALJSA-N 319.129 4.257 0 50 DIAA CC(C)c1nc(/C=C/c2cc3ccccc3o2)ncc1C(=O)O 172554955 LAUWURXTQCOMJQ-BQYQJAHWSA-N 308.337 4.215 0 50 DIAA COC(=O)c1ccc(-c2cc(C(F)(F)F)cc(Cl)n2)cc1 221526014 NDTSEQBEAGTZSU-UHFFFAOYSA-N 315.678 4.207 0 50 DIAA CC[C@@H](C)N(CC(=O)O)Cc1ccc(-c2ccc(F)cc2C)o1 414671929 BRKVMPVLKPZHIE-CYBMUJFWSA-N 319.376 4.079 0 50 DIAA Cc1cnc([C@@H](C)NC(=O)c2cc3c(s2)CCCCCC3)o1 679352954 NCMJHYMHYOTPSM-GFCCVEGCSA-N 318.442 4.195 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)O[C@@H]1CCC[C@H]1c1cccnc1 2325743029 VXVMPIJVFIDIAQ-JQJPNHIOSA-N 311.356 4.113 0 50 DIAA COc1ccc(-c2csc(NC(=O)c3ccccc3C)n2)cc1 316404 OLISRXZWWDYXDI-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA Cc1cccc(NC(=O)c2ccccc2Oc2ccccc2)n1 445227 DAOLPCAAUZFVNR-UHFFFAOYSA-N 304.349 4.435 0 50 DIAA CCCCc1nnc(NC(=O)CCSc2ccccc2)s1 2875448 DMGOCWOLVYHLRC-UHFFFAOYSA-N 321.471 4.002 0 50 DIAA COc1ccc(-c2csc(=N)n2-c2ccc(Cl)cc2)cc1 5570195 MHPNSZVUDAOPSZ-UHFFFAOYSA-N 316.813 4.347 0 50 DIAA CCc1cc(Br)ccc1NC(=O)Cc1cccs1 13325708 BWTNVZUDMDEYDZ-UHFFFAOYSA-N 324.243 4.254 0 50 DIAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cccc2c1-c1ccccc1C2=O 13426588 SLLYNRORQJEDNW-OKILXGFUSA-N 319.404 4.301 0 50 DIAA O=C(Nc1ccccc1)[C@@H]1[C@H]2CC[C@H]3[C@@H](CC[C@H]21)C3(Cl)Cl 239347237 MMOSXTJWJAFEOQ-OYQDBORRSA-N 324.251 4.481 0 50 DIAA O[C@]1(c2ccccc2)CCN(Cc2ccccc2)[C@H]2CCCC[C@H]21 247812703 BIWOHGQOCMGKSL-FSSWDIPSSA-N 321.464 4.339 0 50 DIAA CCc1nc([C@@H](C)NC(=O)C2(C(F)(F)F)CCCC2)cs1 415164559 PXMMVTWSBBDPJW-SECBINFHSA-N 320.380 4.005 0 50 DIAA Cc1cc(F)c(CNC(=O)Nc2ccc(Cl)cc2)c(F)c1 1667117431 UBCDZUINOUJDMK-UHFFFAOYSA-N 310.731 4.248 0 50 DIAA CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12 277991 ZKPCUOIEEHWGOT-UHFFFAOYSA-N 310.349 4.181 0 50 DIAA biogenic COc1cc(CN2CCCCC2)ccc1OCc1ccccc1 279004 PNJJSRXXAUGZGY-UHFFFAOYSA-N 311.425 4.260 0 50 DIAA Cc1cccc(NC(=O)c2ccc(C)c(Br)c2)c1 359116 JEEKZZVEFBUGPL-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA COc1ccc(-c2cccc(C(=O)OCc3ccco3)c2)cc1 466622 OYZBPXSYQVFOLN-UHFFFAOYSA-N 308.333 4.312 0 50 DIAA O=Cc1cn(-c2ccc(F)c(Cl)c2)nc1-c1ccc(F)cc1 732179 ZHPVXVIGYMGFAI-UHFFFAOYSA-N 318.710 4.283 0 50 DIAA CCc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)s1 2754960 GJTKVGBCXOTZCD-UHFFFAOYSA-N 322.433 4.418 0 50 DIAA CCOc1cccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1 4806852 IXLAHHVUDIZGTH-OAHLLOKOSA-N 323.436 4.455 0 50 DIAA COc1ccc(CN2CCC3(C=Cc4ccccc43)CC2)cc1 4983903 FFYODAYIOCQFBQ-UHFFFAOYSA-N 305.421 4.256 0 50 DIAA Cc1ccc(NC(=O)Nc2ccc(Br)cn2)c(C)c1 6715408 QAUBVBXXWBPQCI-UHFFFAOYSA-N 320.190 4.105 0 50 DIAA Cc1ccc2c(O)c(CN(C)Cc3ccccc3)c(C)nc2c1C 8572572 GIICJDFUHCPBLK-UHFFFAOYSA-N 320.436 4.498 0 50 DIAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCCC[C@@H]1C 12439236 DZVOFAQCJLBKHE-NSHDSACASA-N 306.356 4.303 0 50 DIAA O=C(O)c1cncc(-c2ccc(OCc3ccccc3)cc2)c1 16947336 AFVYMXHOYMUQJF-UHFFFAOYSA-N 305.333 4.026 0 50 DIAA in-vitro Cc1cc(N2CCCCC2)n2nc(C)c(-c3ccc(F)cc3)c2n1 21798765 ZOEIBVYLSSKQND-UHFFFAOYSA-N 324.403 4.143 0 50 DIAA Cn1ccnc1[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 82108833 CCOFNABVGBPSNE-LBPRGKRZSA-N 324.255 4.107 0 50 DIAA C[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)c[nH]1 116378674 IWDPWKLTLCLZLA-AWEZNQCLSA-N 321.380 4.064 0 50 DIAA in-vitro CC(C)c1cc(C(=O)N2CCC[C@@]2(C)Cc2ccccc2)no1 184028769 YMZYVPOUIURERI-IBGZPJMESA-N 312.413 4.035 0 50 DIAA O=S(=O)(Nc1cccc(C(F)F)c1)c1ccc(Cl)s1 195452081 DLCUUBUQRGQIST-UHFFFAOYSA-N 323.773 4.140 0 50 DIAA CC(C)c1ncc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)s1 242389383 ZWRREJQCJQBONZ-KBPBESRZSA-N 306.475 4.451 0 50 DIAA CCc1cccnc1C(=O)Nc1cnccc1-c1cccc(F)c1 362657377 JVQQYKIOKAQASP-UHFFFAOYSA-N 321.355 4.097 0 50 DIAA Cc1ccc(NC(=O)N2CC[C@@H](C)C3(CCCCC3)C2)cn1 680908662 OBGGONRVVQORQL-CQSZACIVSA-N 301.434 4.214 0 50 DIAA NC(=O)/C=C\c1ccccc1OCc1ccc(Cl)c(Cl)c1 1772491405 XPJMOPYYLGCBJE-VURMDHGXSA-N 322.191 4.071 0 50 DIAA C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)O)CC[C@H]12 1848443624 KAYYIYDHRSEWHR-DJGLVPNLSA-N 320.473 4.091 0 50 DIAA O=C(Nc1ncc(C2CC2)s1)c1cccn1C1CCCC1 2325751832 BJPQOWBRTLGZDQ-UHFFFAOYSA-N 301.415 4.189 0 50 DIAA COc1cccc2c1C[C@H](NCc1cccc(CC3CCC3)c1)C2 2325841610 BFSFZADQQWKIQD-HXUWFJFHSA-N 321.464 4.295 0 50 DIAA CN(C)c1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 60770 FLNYAIAKVCNRIH-UHFFFAOYSA-N 309.196 4.312 0 50 DIAA Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccco2)c1 127497 WWVCWJAJRCESTP-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA COc1ccccc1CNC(=S)Nc1cccc(Cl)c1C 542242 DNEAZDFRYABKCW-UHFFFAOYSA-N 320.845 4.144 0 50 DIAA COc1ccc(Cl)cc1NC(=S)Nc1cc(C)cc(C)n1 611998 OKMIUQDVAOJATM-UHFFFAOYSA-N 321.833 4.169 0 50 DIAA Cc1sc(-c2cccs2)nc1OC(=O)c1ccccc1 1385751 IICYOMJDFXXGBG-UHFFFAOYSA-N 301.392 4.399 0 50 DIAA C[C@H](NC(=O)Nc1ccccc1Br)c1ccccc1 3159286 XTZJACNMLRGLOX-NSHDSACASA-N 319.202 4.332 0 50 DIAA Cc1cc(OC[C@H](O)CN2[C@@H](C)CCC[C@H]2C)ccc1C(C)C 5006169 AKQJFRFSGLFOOG-FGTMMUONSA-N 319.489 4.121 0 50 DIAA Cc1ccc(CN2CCC[C@@H](c3[nH]ncc3CC(C)C)C2)s1 12244702 YCRYMKJIMDMTHY-OAHLLOKOSA-N 317.502 4.358 0 50 DIAA S=c1[nH]c2ccc(Cc3ccc4[nH]c(=S)[nH]c4c3)cc2[nH]1 13111923 YBAXLQNPEUUKJS-UHFFFAOYSA-N 312.423 4.355 0 50 DIAA COc1cccc([C@](C)(O)[C@@H](c2ccccc2)c2ccccn2)c1 71767177 JRBOISJIUHBCSV-SFTDATJTSA-N 319.404 4.130 0 50 DIAA Cc1nc([C@@H](C)N(C)C(=O)CCCc2cccs2)c(C)s1 82120851 XGPVZQREEZSLKF-LLVKDONJSA-N 322.499 4.364 0 50 DIAA CCOc1ccc(-c2nc3ccccc3[nH]2)cc1Br 169964894 NMYUHZWWVHYAHL-UHFFFAOYSA-N 317.186 4.391 0 50 DIAA CCCN(CC1CC1)C(=O)c1ccc(-c2cncc(OC)c2)cc1 426580655 FPNOUYGALNVBMX-UHFFFAOYSA-N 324.424 4.019 0 50 DIAA O=C(c1ccc(-c2ccccn2)cc1)N1C[C@H]2CCC[C@@H](C2)C1 1565511058 UJGVJACJOXYFAV-HOTGVXAUSA-N 306.409 4.011 0 50 DIAA CCc1ocnc1C(=O)Nc1cc(-c2ccccc2)c(C)c(C)n1 1857737622 VUUSYTVACFVUBL-UHFFFAOYSA-N 321.380 4.168 0 50 DIAA CC1(C)COc2c(C(=O)NCC34CCC(CC3)CC4)cccc21 1875357850 YZSRETCWUSEZTO-UHFFFAOYSA-N 313.441 4.057 0 50 DIAA COc1ccc(C(=O)Nc2ccc3ccccc3c2)c(OC)c1 299671 AVLVKMUKWOULKR-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA Cc1ccc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1C 314108 UDZCVDVQBUPMEN-UHFFFAOYSA-N 310.397 4.150 0 50 DIAA Cc1cc(C(F)(F)Cl)n2nc(C)c(-c3ccccc3)c2n1 342325 NUIRJISYWCTWNZ-UHFFFAOYSA-N 307.731 4.301 0 50 DIAA Nc1c(-c2nc3ccccc3[nH]2)sc(=S)n1-c1ccccc1 425132 LTPHMANJAFYCAC-UHFFFAOYSA-N 324.434 4.394 0 50 DIAA CCc1ccccc1NC(=O)COc1ccc(Cl)c(C)c1 455326 CKSQMSOEGWADFD-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA Cc1ccc(CC(=O)N(Cc2ccccc2)c2ccccn2)cc1 465571 RAWBOVYRTDSPNA-UHFFFAOYSA-N 316.404 4.166 0 50 DIAA O=C(Nc1ccc2[nH]c(-c3ccccc3)nc2c1)c1ccccc1 472675 OHEILCJQRYOUSM-UHFFFAOYSA-N 313.360 4.482 0 50 DIAA Cc1cccnc1NC(=O)/C=C/c1c(Cl)cccc1Cl 473372 RHUNTSKVUYGNJI-BQYQJAHWSA-N 307.180 4.349 0 50 DIAA CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1 1530706 USSIQXCVUWKGNF-QGZVFWFLSA-N 309.453 4.292 0 50 DIAA biogenic,fda Cc1csc(NC(=O)CSc2ccc(C(C)(C)C)cc2)n1 5051332 FSWBLKWHBFOYPU-UHFFFAOYSA-N 320.483 4.480 0 50 DIAA Cc1ccc(C(C)C)c(OC(=O)c2ccc3nccnc3c2)c1 6700691 HPVIOQYOWKFZQY-UHFFFAOYSA-N 306.365 4.281 0 50 DIAA CC[C@@H](NC(=S)Nc1cccc(OC)c1)c1ccc(C)cc1 7559122 MMINPPKVWWMKLS-QGZVFWFLSA-N 314.454 4.441 0 50 DIAA C(=C/c1ccccc1)\CN1CCN(C[C@@H]2CC23CCCCC3)CC1 19229395 RNBKELRELRUYJD-CLNPQZTCSA-N 324.512 4.288 0 50 DIAA CCCOc1ccc(CO)cc1-c1cccc(-c2cc[nH]n2)c1 20117949 CYVBQSDBPCTNTE-UHFFFAOYSA-N 308.381 4.025 0 50 DIAA CCCN(Cc1coc2ccc(Cl)cc2c1=O)CC1CC1 23281600 STWHYLRGCBFYTJ-UHFFFAOYSA-N 305.805 4.068 0 50 DIAA FC(F)(F)c1nc(NCCc2ccccc2)c2ccccc2n1 72240734 GBTMHAVBQLSGNT-UHFFFAOYSA-N 317.314 4.303 0 50 DIAA Oc1cccc2c1CC[C@H]2NCc1ccn(Cc2ccccc2)c1 125061608 CUCLUXUIVSVJSI-HXUWFJFHSA-N 318.420 4.019 0 50 DIAA FC(F)(F)Cc1cccc(-c2nccn2CC2CCOCC2)c1 1857692120 PMOXUBOYIKVJJI-UHFFFAOYSA-N 324.346 4.082 0 50 DIAA COc1ccc(OC)c(NC(=O)Oc2ccc(Cl)cc2C)c1 399691 CCIJGERWLLZXKC-UHFFFAOYSA-N 321.760 4.277 0 50 DIAA Cc1c(C)c2ccc(OCc3cccc(F)c3)c(C)c2oc1=O 859133 JOSRGEVSEAMWMN-UHFFFAOYSA-N 312.340 4.436 0 50 DIAA COc1ccc(/C=C/C(=O)N[C@H](C)CCCC(C)C)cc1OC 2830430 MMOOEYBRMAHMPD-HBIYDYFMSA-N 319.445 4.048 0 50 DIAA CCc1nn2c(-c3ccco3)ccnc2c1-c1ccc(F)cc1 6669639 HTAPNCFXGOAGCW-UHFFFAOYSA-N 307.328 4.358 0 50 DIAA COc1cccc(CC[C@H]2CCCN(C(=O)C3CCCC3)C2)c1 12752296 NTIZNARCVAKIDT-QGZVFWFLSA-N 315.457 4.057 0 50 DIAA c1ccc(-c2ccc(CN3CCC[C@@H](c4cc[nH]n4)C3)cc2)cc1 39445899 VPGAYMLCRSKRDS-HXUWFJFHSA-N 317.436 4.456 0 50 DIAA CCCC[C@H]1C=CCN1C(=O)c1cc2cc(C)ccc2nc1C 55227757 JUFBDGJSLKNJJH-KRWDZBQOSA-N 308.425 4.422 0 50 DIAA CCC1(C(=O)NCc2nc(C(F)(F)F)cs2)CCCCC1 184118946 KFXBDRRTVAUTHP-UHFFFAOYSA-N 320.380 4.139 0 50 DIAA Cc1cc(-c2ncccc2NC(=O)c2csnc2C)cs1 186888849 MYNXIMRTAWRPBZ-UHFFFAOYSA-N 315.423 4.136 0 50 DIAA CC(C)Oc1ccc(NC(=O)N2C[C@H]3CC[C@H]2C3)cc1Cl 193488303 AGJWQSNFLYWDDD-AAEUAGOBSA-N 308.809 4.143 0 50 DIAA CSC(=N)C(F)(F)c1ncc(C(F)(F)F)cc1Cl 261494782 GJNJKIRLTPJITJ-UHFFFAOYSA-N 304.671 4.186 0 50 DIAA CCc1ccc(-c2nc(C(=O)NCc3ccccc3)cs2)cc1 1354264651 HLKXPDFUHCOXJE-UHFFFAOYSA-N 322.433 4.303 0 50 DIAA C[Si](C)(C)CCOCn1ccc2nc(Cl)nc(Cl)c21 1565505020 ULPZLZRREVRBAS-UHFFFAOYSA-N 318.280 4.050 0 50 DIAA CC(C)(C)C[C@@H](NC(=O)c1cccc2c1COC2)c1cccnc1 2100555603 YQXNSOUEYQVVGB-GOSISDBHSA-N 324.424 4.019 0 50 DIAA Cc1ccc2c(c1)C(=O)C[C@@H](c1ccc(Br)cc1)O2 148632 UOPFUPABVMSJMO-INIZCTEOSA-N 317.182 4.464 0 50 DIAA CC[C@@H](C)c1ccc(NC(=O)COc2ccccc2OC)cc1 312033 CEXGXUZEGRFXDI-CQSZACIVSA-N 313.397 4.226 0 50 DIAA Nc1c(C(=O)c2cccs2)sc2nc3c(cc12)CCCC3 587007 NKIQAZLECYEDLU-UHFFFAOYSA-N 314.435 4.050 0 50 DIAA Cc1ccc(-c2csc(CC(=O)Nc3ccccc3)n2)cc1 612555 WSMKOEKBDARQLB-UHFFFAOYSA-N 308.406 4.300 0 50 DIAA Cc1cc(OCC(=O)Nc2ccc3c(c2)CCC3)ccc1Cl 2764657 BBDBLWIJSKQHIG-UHFFFAOYSA-N 315.800 4.155 0 50 DIAA CC[C@@H](C)NCCOCCOc1ccccc1-c1ccccc1 2825308 MHRGHFADWRHYKY-QGZVFWFLSA-N 313.441 4.137 0 50 DIAA CCCCCNC(=O)CCCOc1ccc(Cl)cc1Cl 2871063 BTKDVACTUJJBTI-UHFFFAOYSA-N 318.244 4.459 0 50 DIAA biogenic COc1cc(C)ccc1OCCOc1c(C)cccc1Cl 2983824 IGNJAVMXMVAGPH-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)c1c(F)cccc1F 3353741 WJVVHJSFPKXILD-UHFFFAOYSA-N 301.214 4.236 0 50 DIAA CCOc1cccc2cc(-c3nc4ccc(C)cc4[nH]3)c(=O)oc12 16693346 IIERBFZEIHGIPI-UHFFFAOYSA-N 320.348 4.043 0 50 DIAA Clc1ccc([C@@H](OC2CCNCC2)c2ccccc2)cc1 38881033 WIKOEABUWYGKIW-SFHVURJKSA-N 301.817 4.198 0 50 DIAA COCc1ccc(C(=O)N(Cc2ccccc2Cl)C(C)C)o1 55042095 SAUSTZMOJGFYNQ-UHFFFAOYSA-N 321.804 4.130 0 50 DIAA CC(C)c1nccn1[C@H](C)c1nc(C2CC2)nn1-c1ccccc1 65408613 NWQWXLYSFDAYMV-CQSZACIVSA-N 321.428 4.074 0 50 DIAA CCc1nc(C)c(NC(=O)CSc2ccccc2C)s1 170601200 LBDDTGCZVNJMPY-UHFFFAOYSA-N 306.456 4.053 0 50 DIAA Cc1nc(-c2ccccc2)c(C(=O)NC(C2CC2)C2CC2)s1 192986491 MGSINRJQBLHIGV-UHFFFAOYSA-N 312.438 4.037 0 50 DIAA C[C@H](N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1)c1cccc(O)c1 194942947 NJCBQNXXHWYMBU-JBBXEZCESA-N 317.816 4.226 0 50 DIAA O=C([C@H]1CCCC(F)(F)C1)N1CCC[C@H]1c1cccc(F)c1 253397169 OUEPHZISNFGOJW-ZFWWWQNUSA-N 311.347 4.315 0 50 DIAA CCc1noc(C)c1C(=O)N1CCC[C@H]1c1c(C)cccc1C 622902198 XAONFQWOOYLONG-INIZCTEOSA-N 312.413 4.140 0 50 DIAA C[C@H]1C[C@H](C)CC[C@H]1NC(=O)NCCc1cccc(Cl)c1 1677236513 YHZNPKOOBWVQJQ-DVOMOZLQSA-N 308.853 4.006 0 50 DIAA CC(C)(C)[C@@H]1OCC[C@H]1c1nnc(-c2cc3c(o2)CCCC3)o1 2325773428 WUAOQHUIUNVOHQ-IUODEOHRSA-N 316.401 4.127 0 50 DIAA O=C(CSc1ccc(Cl)cc1)NCCC1=CCCCC1 567410 ZVWWDSVHUPVORA-UHFFFAOYSA-N 309.862 4.439 0 50 DIAA CCOc1ccccc1[C@H]1CC(c2ccc(C)cc2)=NN1C(C)=O 1077161 LAHPMOFMMMPVQD-LJQANCHMSA-N 322.408 4.091 0 50 DIAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1 2591250 VYYLAABGYUJDPD-UHFFFAOYSA-N 324.163 4.017 0 50 DIAA O=C(COc1c(Cl)cc(Cl)cc1Cl)NC1CCCC1 4543188 PUSVHZZLRSNNSU-UHFFFAOYSA-N 322.619 4.084 0 50 DIAA Cc1cc(CCCSCCCc2ccnc(C)c2)ccn1 15782037 UHEPCLKGZYZITJ-UHFFFAOYSA-N 300.471 4.392 0 50 DIAA COc1cc(-c2csc3ccccc23)cc2c1OCCNC2 67881679 GHJJRVMUBJYFLL-UHFFFAOYSA-N 311.406 4.059 0 50 DIAA CN(Cc1csc(-c2cccs2)n1)C(=O)[C@H]1CC=CCC1 72425073 DQPNTQQDMALEGU-LBPRGKRZSA-N 318.467 4.186 0 50 DIAA Cc1ccc(C(C)(C)C)c(OCc2noc(C3CC3)n2)c1F 170618766 SCMVESAYKPZDCK-UHFFFAOYSA-N 304.365 4.271 0 50 DIAA Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2 219242369 JCHUHWDWNBNPHH-ATZDWAIDSA-N 323.392 4.328 0 50 DIAA Cc1cc(C)c2c([C@@H]3Oc4ccccc4C3=O)cc(=O)oc2c1C 253403774 HKRAGOMFTSSNBL-FQEVSTJZSA-N 320.344 4.035 0 50 DIAA biogenic C[C@H](Oc1cccc2ccccc12)c1nnc(C2CCOCC2)o1 1117284143 AGERCRRAQDMGCQ-ZDUSSCGKSA-N 324.380 4.257 0 50 DIAA Cc1ccc(SCC(=O)Nc2nc(C(C)(C)C)cs2)cc1 70202 JILHIZUVPPAYCC-UHFFFAOYSA-N 320.483 4.480 0 50 DIAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)cc1 104202 PRNIEJHZFRQNID-INIZCTEOSA-N 300.789 4.317 0 50 DIAA CCCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 118169 RBHNFGMGFJHNPX-UHFFFAOYSA-N 315.760 4.282 0 50 DIAA COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 190008 KOZOGTICWSMJFV-UHFFFAOYSA-N 315.419 4.375 0 50 DIAA CC(=O)Nc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 442553 KPSYYPUOMXBWQC-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA COc1ccc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 468998 MNLPOHULLRZGRC-NTEUORMPSA-N 323.436 4.322 0 50 DIAA Cc1[nH]c2ccc(Cl)c3c2c1CCN1C(=O)OC(C)(C)[C@]31C 1238613 XTRYHVDJCBTAAW-KRWDZBQOSA-N 318.804 4.132 0 50 DIAA O=C(NCc1ccco1)Nc1ccc(Cl)cc1C(F)(F)F 2141412 SXTJDCAFBUAELH-UHFFFAOYSA-N 318.682 4.274 0 50 DIAA Clc1cc(Cl)c(Cl)c(I)c1 2244223 YLLMVDOSVGVBJC-UHFFFAOYSA-N 307.345 4.251 0 50 DIAA in-vitro Cc1ccc(SCCNC(=O)c2ccc(Cl)cc2)cc1 2969660 MYQDYSNTBOPNTM-UHFFFAOYSA-N 305.830 4.171 0 50 DIAA CC(C)CCC[C@H](C)NC(=O)c1ccccc1Br 2989467 JINJULVHTZAPHG-LBPRGKRZSA-N 312.251 4.394 0 50 DIAA O=C(NCc1ccccc1Cl)Nc1ccc2c(c1)CCC2 20495106 XVJJNJNAGPRZJG-UHFFFAOYSA-N 300.789 4.150 0 50 DIAA c1ccc2c(CN3CCC(c4ccncc4)CC3)ccnc2c1 65372417 AGJPGAWJTUNQFN-UHFFFAOYSA-N 303.409 4.009 0 50 DIAA CC(C)N1CCC[C@H](CN(C)Cc2cc(F)cc(Cl)c2)C1 72158099 OASJXYKEFVGGIY-CQSZACIVSA-N 312.860 4.031 0 50 DIAA O=C(c1cccc(O)c1)N1CCCC[C@H]1CCc1cccs1 77387763 JFQVDFTWYNOXAO-HNNXBMFYSA-N 315.438 4.081 0 50 DIAA CN(Cc1cccc2ccccc12)[C@@H]1CCCc2c1cnn2C 135578503 BRBMNONGSNMUHP-LJQANCHMSA-N 305.425 4.083 0 50 DIAA Cc1coc(-c2ccc(C)c(N[C@@H](C)c3nc(C4CC4)no3)c2)n1 160030334 AQGAYZUWPIYWRV-LBPRGKRZSA-N 324.384 4.392 0 50 DIAA C[C@@H](CNC1CCN([C@H](C)c2ccncc2)CC1)c1ccccc1 194525285 GQRGWLSLRWXXHQ-ZWKOTPCHSA-N 323.484 4.000 0 50 DIAA Cc1ccc(C)c(OCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1 229664135 DHQDZALMWBUKOD-OXFYSEKESA-N 315.457 4.013 0 50 DIAA Cc1cccc(-c2noc([C@H]3CC(C)(C)Oc4ccccc43)n2)n1 643103535 JNBMSPPKSJIYNO-AWEZNQCLSA-N 321.380 4.133 0 50 DIAA COC(=O)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 30125 VQTJSSZRIMXCMX-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA FC(F)(F)c1nc2ccccc2n1C[C@H]1CC1(Cl)Cl 117505 RRRSFVVLCUGDBF-SSDOTTSWSA-N 309.118 4.249 0 50 DIAA COc1cc(Cl)c(C)cc1NC(=O)CCc1ccccc1 145418 SPAQOGXKMMOVCG-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)[C@H]1C[C@H]1c1ccccc1 483595 IDTBXZXFTOBRBL-STQMWFEESA-N 305.299 4.448 0 50 DIAA COc1ccc(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1 615437 ZEQVQOJTPHSLRP-HNNXBMFYSA-N 319.404 4.268 0 50 DIAA O=C(NCCCCc1ccccc1)Nc1cccc(Cl)c1 1847926 QRDSBYSZCZXJQX-UHFFFAOYSA-N 302.805 4.484 0 50 DIAA Cc1ccc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)cc1 1889995 AMHRKAYUTUROFB-UHFFFAOYSA-N 317.193 4.070 0 50 DIAA c1ccc(Oc2cccc(OCCSc3ncccn3)c2)cc1 5013359 GOWGKFMQKGGMOI-UHFFFAOYSA-N 324.405 4.440 0 50 DIAA Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)OCCO2 6232148 IMHDQJZVLCVZQW-UHFFFAOYSA-N 311.381 4.142 0 50 DIAA CC(C)c1noc([C@H]2CCCN2Cc2ccc(Cl)s2)n1 77385344 WLWRAMINCQLZTJ-LLVKDONJSA-N 311.838 4.245 0 50 DIAA C[C@@H](NCc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCCO1 237415847 PFVSDRYOXCABCD-MLGOLLRUSA-N 305.805 4.257 0 50 DIAA O=C(Nc1ccc(C2CCC2)cc1)N[C@@H]1[C@H]2Cc3ccccc3[C@@H]21 489758655 HLRIVKQAEPRVPQ-SLFFLAALSA-N 318.420 4.414 0 50 DIAA Clc1ccc(CSCCCN[C@@H]2CCSC2)cc1 952970604 ANBVYYRMHJEURH-CQSZACIVSA-N 301.908 4.058 0 50 DIAA c1ccc(-c2cnn3cc(-c4ocnc4CC4CC4)cnc23)cc1 2356159264 SQHVIAKUBHCROU-UHFFFAOYSA-N 316.364 4.004 0 50 DIAA O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cccs1 75353 QOJBRKRLGPSKQR-UHFFFAOYSA-N 319.389 4.315 0 50 DIAA FC(F)(F)c1cccc(CN2CCN(c3ccccc3)CC2)c1 237184 WZOKPLZWQAWTGI-UHFFFAOYSA-N 320.358 4.028 0 50 DIAA O=C(c1ccccc1)c1cc2cc(Br)ccc2o1 308954 GYWZTQBPGMBXHH-UHFFFAOYSA-N 301.139 4.426 0 50 DIAA COc1ccc(C)cc1NC(=O)Oc1cccc2cccnc12 396566 ZMQFXFRMVFXXQT-UHFFFAOYSA-N 308.337 4.163 0 50 DIAA CCc1[nH]c2ccc(CN[C@@H](C)Cn3nc(C)cc3C)cc2c1C 12192773 KLYTVZUDSOXNSK-AWEZNQCLSA-N 324.472 4.030 0 50 DIAA Cc1cccc(-c2nc(CN(C)[C@H](C)c3ccon3)c(C)o2)c1 12372831 ZLLIBZYBBAPLBY-CYBMUJFWSA-N 311.385 4.139 0 50 DIAA CC[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 27645114 GQHYKMYMSVJXJM-MFKWGIFDSA-N 300.442 4.389 0 50 DIAA in-vitro Cc1ccoc1C(=O)N1CCC[C@@]2(C=Cc3ccccc3O2)CC1 65420981 BGIDSYLORLZOQV-HXUWFJFHSA-N 323.392 4.059 0 50 DIAA Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(F)cc1F 215851777 ABNHTHAHZNUDQH-UHFFFAOYSA-N 305.715 4.053 0 50 DIAA O=C(CCC1CCCC1)Nc1ccc(OC[C@@H]2CCCO2)cc1 502069009 PVTJPLPRDVYNBW-SFHVURJKSA-N 317.429 4.153 0 50 DIAA C[C@H](O)CCCN[C@@H](c1ccccc1)c1cccc2[nH]ccc12 888099004 SJIQGJHOZUKECF-YWZLYKJASA-N 308.425 4.008 0 50 DIAA COc1ccc2[nH]ccc2c1-c1ccc(NC(=O)C(C)(C)C)nc1 904757705 KODJXAXICOLQBA-UHFFFAOYSA-N 323.396 4.223 0 50 DIAA C[C@@H](NC(=O)Nc1ccc2n[nH]cc2c1)C(C)(C)c1ccccc1 1776002365 WSBCRMHEUFAWOU-CYBMUJFWSA-N 322.412 4.051 0 50 DIAA CC(C)C[N@@]1C[C@@H]1COc1ccc(Cl)cc1-c1cccnc1 1875382163 STKQMQQRZAAOTK-IERDGZPVSA-N 316.832 4.121 0 50 DIAA Cc1cnc(N2CCC[C@@]2(C)Cc2cc(Cl)cs2)nc1 2325829211 CHWNJPPIBRRPPM-HNNXBMFYSA-N 307.850 4.102 0 50 DIAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1 108571 RRYDLCWQHPMJJS-UHFFFAOYSA-N 321.361 4.204 0 50 DIAA CC(=O)[C@@H](C)Sc1ncnc2sc(-c3ccccc3)cc12 132293 SVVVJPNQJSCVSG-LLVKDONJSA-N 314.435 4.428 0 50 DIAA COc1cccc(OC)c1C(=O)Nc1cccc2ccccc12 207216 KFBSGTNJARPQCW-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA c1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)cc1 383135 GVLSMMHOYGMDPM-UHFFFAOYSA-N 318.361 4.266 0 50 DIAA COc1ccc(Cl)cc1C(=O)n1cnc2cc(C)c(C)cc21 456692 AQYRANGEESHFJE-UHFFFAOYSA-N 314.772 4.004 0 50 DIAA CCOc1cc(C=O)ccc1OCc1cccc(C(F)(F)F)c1 2558334 OKPCQZKNTMMGOL-UHFFFAOYSA-N 324.298 4.496 0 50 DIAA COc1cc(C)ccc1OCCOc1ccc(Cl)cc1C 2983714 UKFXNGRMXGWXPW-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA c1ccc(Nc2cc(-n3cccn3)nc(-c3ccccc3)n2)cc1 23114653 VSPKAZSZQTTYBT-UHFFFAOYSA-N 313.364 4.073 0 50 DIAA O[C@H](COc1ccc(Cl)cc1)CSCc1ccccc1 23114705 VIJDEEQOHCLYHJ-OAHLLOKOSA-N 308.830 4.013 0 50 DIAA Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2 35360514 JCHUHWDWNBNPHH-ZYSHUDEJSA-N 323.392 4.328 0 50 DIAA Clc1ccc2oc(CN3CCC[C@@H]3c3ccccn3)nc2c1 72158181 XXDNYKGSMABEGT-OAHLLOKOSA-N 313.788 4.213 0 50 DIAA Cc1nc([C@H]2CCCN2Cc2cccc(-c3ccc(C)o3)c2)n[nH]1 97578621 LZJURDKOOSNUCH-QGZVFWFLSA-N 322.412 4.019 0 50 DIAA CC(C)=CC/C=C1\CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 101394126 UUXSSTQKKPKXCS-ZGOKVMRMSA-N 309.409 4.259 0 50 DIAA CCCN(CCc1cccs1)C(=O)c1scnc1C1CC1 184357158 WUMJMCCUGIXUOS-UHFFFAOYSA-N 320.483 4.177 0 50 DIAA CN(C(=O)c1cnn(-c2ccccc2)c1C1CC1)C1CCCCC1 193124535 ASUNFDKYNVVVFC-UHFFFAOYSA-N 323.440 4.154 0 50 DIAA O[C@]12O[C@@]34CCCC[C@H]3C[C@@]13CCC[C@H]2C[C@H]1CCCC[C@@]13O4 252693869 GMYSGDXPXKUMOX-CNTDEZBTSA-N 318.457 4.131 0 50 DIAA biogenic CCc1c(NCc2cncn2C(C)C)cnn1-c1ccccc1C 424193698 RBROQLSDYIPLAP-UHFFFAOYSA-N 323.444 4.133 0 50 DIAA O=C(c1cc2sccc2[nH]1)N1CC[C@H](CC2CCCC2)C1 1875263852 TWRXQXQPMGSQHY-CYBMUJFWSA-N 302.443 4.272 0 50 DIAA FC(F)(F)c1nc(-c2cccc3ccoc23)c2cnccn12 1875339147 AYNUYSLRYKTXEL-UHFFFAOYSA-N 303.243 4.161 0 50 DIAA Fc1ccc(CSc2nnc3sc4ccccc4n23)cc1 91733 QFALSTLBBIMCIJ-UHFFFAOYSA-N 315.398 4.375 0 50 DIAA O=C(COc1ccc(-c2ccccc2)cc1)NCc1ccccc1 116568 QPXHZQGKFPITLO-UHFFFAOYSA-N 317.388 4.049 0 50 DIAA CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)Cc2ccccc2)cc1 451238 VHEYCWSZIUGSIR-JKSUJKDBSA-N 311.425 4.141 0 50 DIAA Cc1ccc(-c2noc(-c3cc(-c4ccccc4)on3)n2)cc1 2807994 CLFWEZFFXQYJSP-UHFFFAOYSA-N 303.321 4.367 0 50 DIAA CCOC(=O)c1c(C)n(CCC2CCCC2)c2ccc(O)cc12 4706919 KBFGZADVXUULCW-UHFFFAOYSA-N 315.413 4.412 0 50 DIAA O=C(Nc1ccccc1OC(F)(F)F)c1ccccc1Cl 9314139 BSGKARMIYICISR-UHFFFAOYSA-N 315.678 4.491 0 50 DIAA CCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1C 31112846 HMQUGJSMFOYJGD-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA Cc1ccc(-c2nc(S)nn2-c2nc3ccccc3s2)cc1 100115875 OQDCPGWDAITEMV-UHFFFAOYSA-N 324.434 4.141 0 50 DIAA Fc1ccc(F)c(SCc2ccc(-n3cccn3)cc2)c1 170595874 WYIPTAKNRMBLCG-UHFFFAOYSA-N 302.349 4.443 0 50 DIAA FC(F)c1ccc(-c2nc([C@H]3CCOC4(CCC4)C3)no2)cc1 897102987 DKOSYBOHXCOWFB-ZDUSSCGKSA-N 320.339 4.491 0 50 DIAA CC(C)(C)n1ncc(-c2ccccc2)c1NC(=O)C1CC=CC1 1529192629 YTXVKMMFSNLFRJ-UHFFFAOYSA-N 309.413 4.210 0 50 DIAA O=C1Nc2ccccc2C(C2CCCC2)=N[C@H]1Cc1ccccc1 1615058572 RBDGMTYHPGKYGV-IBGZPJMESA-N 318.420 4.229 0 50 DIAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc(Cl)cc3C)C[C@@H]21 1704311585 CTNKYLDWMZSKDV-BPQIPLTHSA-N 307.865 4.021 0 50 DIAA Cc1ccc2ncccc2c1-c1nccn1CC[C@@H]1CCCOC1 1857704817 HBGPTSOORNJXAD-INIZCTEOSA-N 321.424 4.223 0 50 DIAA O=C(/C=C/c1cncs1)NCc1ccc(-c2ccccc2)cc1 2325748752 AUAQSTWNAKDNQU-ZHACJKMWSA-N 320.417 4.140 0 50 DIAA CC(C)(C)c1cncc(CNCc2ncc(-c3ccccc3)[nH]2)c1 2325774337 MKOUXQXVKSXXKE-UHFFFAOYSA-N 320.440 4.059 0 50 DIAA O=[S@@](CCCCc1ccc(Cl)cc1)Cc1cncs1 2325816053 URFGBNLLZWSWLE-IBGZPJMESA-N 313.875 4.068 0 50 DIAA C[C@H](OC(=O)c1cccc2cncn12)c1ccc2c(c1)CCCC2 2325855280 QEQWMSHQMSPPKT-AWEZNQCLSA-N 320.392 4.131 0 50 DIAA COc1ccccc1-c1nc(-c2c(C)cc(C)nc2Cl)no1 4784160 YWJWVFHCAYBYRZ-UHFFFAOYSA-N 315.760 4.077 0 50 DIAA O=C(CSc1ccccn1)Nc1cc(Cl)ccc1Cl 5622450 HBQMEQGJIHDJRC-UHFFFAOYSA-N 313.209 4.119 0 50 DIAA C[C@H]1CCc2sc(C(=O)Nc3ccc(Cl)cn3)cc2C1 16605121 AWYWTYKJKOBJGT-VIFPVBQESA-N 306.818 4.174 0 50 DIAA O[C@H](COCc1ccc(Cl)cc1)CSCc1ccccc1 23115088 OHZFVKVUTGNYLD-QGZVFWFLSA-N 322.857 4.151 0 50 DIAA CC[C@H](Nc1cc(C)c2ccc(Cl)cc2n1)c1nc(C)no1 65504424 AXXSUQUKNNMRMM-ZDUSSCGKSA-N 316.792 4.451 0 50 DIAA CCn1ccnc1[C@H]1CCCN(Cc2ccc(Cl)c(F)c2)C1 91780119 MHMHSBOTITZJJA-AWEZNQCLSA-N 321.827 4.075 0 50 DIAA CSC[C@H]1CCCN(C(=O)Nc2ccc(F)cc2Cl)C1 95509519 YICZFBUZYKXHQR-JTQLQIEISA-N 316.829 4.086 0 50 DIAA COc1cc2c(cc1OC)C(Cc1ccc(C(C)C)cc1)=NCC2 96028120 MRUXNVYTIVMDCD-UHFFFAOYSA-N 323.436 4.415 0 50 DIAA CC[C@H](OC1CCCC1)C(=O)N1CCC[C@@]2(CC=CCC2)C1 170626798 XXZDGZIGFCUFPB-HKUYNNGSSA-N 305.462 4.073 0 50 DIAA O=C(CC/C=C/c1ccccc1)N1CCC[C@H](C(F)(F)F)C1 172386549 UJHSVZHSWBOAKE-ULYATVDSSA-N 311.347 4.281 0 50 DIAA C[C@H](Cc1ccsc1)N(C)C(=O)Nc1ccc2cc[nH]c2c1 194307325 FGXQQEKNDHSEDD-GFCCVEGCSA-N 313.426 4.324 0 50 DIAA CC(=O)c1ccc(Cl)c(C(F)(F)F)c1Br 263623733 KFTLMJNHUDXBEW-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA C[C@@H](CCc1cncc2ccccc12)Nc1ccc(CCO)cc1 866323238 GELDQQDUWFWXAU-INIZCTEOSA-N 320.436 4.203 0 50 DIAA COc1ccc(CCNCc2ccc(F)cc2)c2ccccc12 888096392 SXZIZWVBNSYOAU-UHFFFAOYSA-N 309.384 4.320 0 50 DIAA Cc1nccc2c(NC(=O)[C@@H]3CCOC4(CCCC4)C3)cccc12 906158505 ICXAWZHOUJMHMY-OAHLLOKOSA-N 324.424 4.221 0 50 DIAA c1ccc2c(c1)CN(Cc1cc(C3CCCCC3)no1)CCO2 1506398605 NQVUPOAHXJURNF-UHFFFAOYSA-N 312.413 4.117 0 50 DIAA Clc1ccc(OCc2nc(-c3ccncc3)no2)c(Cl)c1 80683 YMFULVYIDPAIIM-UHFFFAOYSA-N 322.151 4.017 0 50 DIAA O=C(Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 261750 WTTSOFFJDIHYTN-UHFFFAOYSA-N 307.391 4.302 0 50 DIAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccccc1 272053 MAYCWLALLXXWPZ-UHFFFAOYSA-N 312.369 4.125 0 50 DIAA COc1cc(C)c(CN2CCc3c([nH]c4ccccc34)C2)cc1C 293448 GOZIRAPVSRTDRF-UHFFFAOYSA-N 320.436 4.352 0 50 DIAA Cc1cccc2c(=O)oc(-c3ccc(Cl)c(Cl)c3)nc12 614153 BPACTKUOSFXGCQ-UHFFFAOYSA-N 306.148 4.470 0 50 DIAA COc1ccc(Br)cc1CNc1cccc(C)c1 757036 QYZJCBYDMMLFJQ-UHFFFAOYSA-N 306.203 4.378 0 50 DIAA Cc1nc2ccccc2n1CCCOc1ccccc1Cl 2700822 DVXVXQJUGMPWOP-UHFFFAOYSA-N 300.789 4.467 0 50 DIAA COc1ccc(Cl)cc1C(=O)N[C@@H](C)CCc1ccccc1 2991640 SAUZXDJUZOGFKC-ZDUSSCGKSA-N 317.816 4.100 0 50 DIAA CCn1c(S)nnc1-c1cc2cc3ccccc3nc2s1 4053801 NAZPBCCPSDBJGA-UHFFFAOYSA-N 312.423 4.017 0 50 DIAA CCOCCOc1cccc(C(=O)Nc2ccccc2Cl)c1 4820839 IAXVRSCYFDVBMV-UHFFFAOYSA-N 319.788 4.008 0 50 DIAA C[C@@H](Oc1ccccc1Cl)C(=O)Nc1cc(C(C)(C)C)on1 12380777 KASLFEFWXMZFJW-SNVBAGLBSA-N 322.792 4.032 0 50 DIAA Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1C1CC1 17052364 HJEHWEVMWIMLQD-UHFFFAOYSA-N 313.348 4.004 0 50 DIAA C[C@H](c1cccs1)N(C)C(=O)c1ccc(-c2cnco2)cc1 54133533 PBSIQYXAZNPTBX-GFCCVEGCSA-N 312.394 4.236 0 50 DIAA C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@@H](O)CC[C@H]34)[C@@]12C 253598155 UXYRZJKIQKRJCF-AHXPBYAWSA-N 304.474 4.205 0 50 DIAA CCCCN(C(=O)c1oc(Br)cc1C)[C@@H](C)CC 611824979 NSYIBTJYCVTCJC-NSHDSACASA-N 316.239 4.391 0 50 DIAA Cc1c(CN2CCC[C@H]2c2cccnc2)[nH]c2ccc(F)cc12 826604317 YTQGKCSOZURUIQ-IBGZPJMESA-N 309.388 4.348 0 50 DIAA C=CC(=O)Nc1ccc(SCc2ccccc2Cl)cn1 1775997462 JUKDNNPOQOYCQU-UHFFFAOYSA-N 304.802 4.152 0 50 DIAA Cc1ccsc1-c1cc(C(=O)NC2CC2)c2ccccc2n1 1875324299 QVUYQDADYMUBTG-UHFFFAOYSA-N 308.406 4.164 0 50 DIAA Cc1cc(Cl)ccc1OCC(=O)Oc1ccccc1Cl 38619 UMIQHTGOUVJJRI-UHFFFAOYSA-N 311.164 4.286 0 50 DIAA O=c1c2ccccc2nc(-c2cccs2)n1-c1ccccc1 130378 DXSZZGSMJLNBTC-UHFFFAOYSA-N 304.374 4.114 0 50 DIAA CC(=O)Nc1cc2c(cc1Br)-c1ccc(F)cc1C2 398873 SQCSAVDHXLGTOS-UHFFFAOYSA-N 320.161 4.118 0 50 DIAA O=C(O)COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1719215 OBEUDXCKNSDQIL-UHFFFAOYSA-N 324.374 4.417 0 50 DIAA O[C@H](COCc1ccccc1)CSCc1ccc(Cl)cc1 23114796 MVCQNDRVUOIAHL-QGZVFWFLSA-N 322.857 4.151 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@H]2c2cc(C(C)C)on2)cc1 64984685 LWJXEDLZILABDW-INIZCTEOSA-N 313.401 4.475 0 50 DIAA c1ccc2c(c1)sc1c([C@@H]3NCCc4[nH]cnc43)cccc12 65385951 KKXLAWOBUOQBQR-INIZCTEOSA-N 305.406 4.013 0 50 DIAA CN(C)C(=O)c1ccccc1-c1ccc(F)c(C(F)(F)F)c1 96163768 ABBPAXCHTGPQQD-UHFFFAOYSA-N 311.278 4.213 0 50 DIAA Cc1ccccc1[C@H](C)CNC(=O)c1cc(-c2ccccc2)on1 227155304 ZVWPYWZEWOQXLI-OAHLLOKOSA-N 320.392 4.184 0 50 DIAA FC(F)(F)c1ccccc1Cn1ccc(-c2ccccn2)n1 242106229 WHZGOHISNWYEIG-UHFFFAOYSA-N 303.287 4.012 0 50 DIAA COc1cc(CNc2nc3cc(C)cc(C)c3o2)cc(OC)c1 678993510 GWJKLOFCPIWWII-UHFFFAOYSA-N 312.369 4.074 0 50 DIAA CCOC(=O)c1cc2cc([C@@H]3CCOC(C)(C)C3)ccc2[nH]1 1384380916 ZXYNOALDDLZUJI-CYBMUJFWSA-N 301.386 4.017 0 50 DIAA CCc1nccn1CCCNCc1ccc(C2CCCC2)s1 1506401981 PEMYBKHFTGHFTC-UHFFFAOYSA-N 317.502 4.345 0 50 DIAA Cc1nc2cc(Nc3cc(-c4ccccc4)ncn3)ccc2n1C 1639534908 ORNHQUMNLAVJFW-UHFFFAOYSA-N 315.380 4.082 0 50 DIAA c1ccc(C2=N[C@H](c3ccccc3)[N@]3C[C@]23c2ccccc2)cc1 1857795336 WBGPXLGRLVZYHL-FIXSFTCYSA-N 310.400 4.399 0 50 DIAA O=C(c1cccc2ncsc12)N1CC[C@H]1c1ccc(F)cc1 2100537080 HZDAMIYIMVUNJL-HNNXBMFYSA-N 312.369 4.023 0 50 DIAA O=C(Oc1ccc(-c2csnn2)cc1)c1ccc(Cl)cc1 106807 PBUNUAYDDVGJGB-UHFFFAOYSA-N 316.769 4.078 0 50 DIAA CN(C)c1ccc(NC(=S)c2ccc3ccccc3n2)cc1 301928 XJQQBZIYKWJZDB-UHFFFAOYSA-N 307.422 4.088 0 50 DIAA CC(C)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1 359632 VVFCENGNLFHROP-UHFFFAOYSA-N 316.401 4.076 0 50 DIAA O=C(Nc1ccc(Cl)cn1)c1cccc(Cl)c1Cl 449948 KNBJUQBIICFPAU-UHFFFAOYSA-N 301.560 4.294 0 50 DIAA Cc1cc(C)nc(NCc2cccnc2Oc2ccccc2F)n1 12315043 KGNOVIHKXZEVCN-UHFFFAOYSA-N 324.359 4.032 0 50 DIAA COc1c(C)cc(C(=O)[C@H]2CCCN(C3CCCC3)C2)cc1C 12439791 QMRPJUIDZIQDDB-INIZCTEOSA-N 315.457 4.149 0 50 DIAA CCCCCOc1ccc(C(=O)NCc2ccccc2F)cc1 13329769 JHLGFTLOZHUBSO-UHFFFAOYSA-N 315.388 4.325 0 50 DIAA Cc1cccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3ccoc3)C2)c1 19837923 YCKBYEMHYPKQBC-GOSISDBHSA-N 321.424 4.358 0 50 DIAA O=C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1F 38068710 DXQMHEDXKLQLAS-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro Cc1cc([C@H]2CCCCN2C(=O)Nc2cccc(F)c2F)no1 95526947 IGWKNEHPQKBCPP-CQSZACIVSA-N 321.327 4.020 0 50 DIAA CC(C)=CC/C=C1\CC[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1 101394135 UUXSSTQKKPKXCS-WDIWZDMCSA-N 309.409 4.259 0 50 DIAA CC(C)n1cccc1C(=O)Nc1cc(C2CCCCC2)nn1C 156246078 BQFOEZUZGCXRPB-UHFFFAOYSA-N 314.433 4.103 0 50 DIAA COc1ccc(Oc2cc(CN[C@H](C)C3CCC3)ccn2)cc1 178197659 CZQJUEUVUJVJGQ-CQSZACIVSA-N 312.413 4.161 0 50 DIAA COc1ccc(Oc2cc(CN[C@H](C)c3ccoc3)ccn2)cc1 178198270 PCENIBCYZINPDJ-CQSZACIVSA-N 324.380 4.326 0 50 DIAA CC(C)c1ccc(CCN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cc1 263511864 NPLUFCMIFDTJNH-FHWLQOOXSA-N 315.457 4.070 0 50 DIAA Cc1nc(C)c(CCN[C@H](C)c2ccc3c(c2)CCC3)s1 361317283 YSVJZNLTORJJRK-GFCCVEGCSA-N 300.471 4.142 0 50 DIAA OC[C@H](c1ccc(F)cc1)n1ccnc1-c1cc2ccccc2o1 1857727006 HQNSUQJPQOQBNN-MRXNPFEDSA-N 322.339 4.017 0 50 DIAA C[C@@H](NCCc1nc2c(s1)CCC2)c1cnc2ccccc2c1 2325789897 VLZRMHLOXFTZPP-CYBMUJFWSA-N 323.465 4.073 0 50 DIAA CCc1cccc2cc(CN[C@@](C)(C(=O)O)c3ccccc3)oc12 2325865806 QZISZHWBELIOSK-HXUWFJFHSA-N 323.392 4.085 0 50 DIAA C[C@H](Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1 568539 HKGJEZIGDHFJFL-HNNXBMFYSA-N 318.424 4.403 0 50 DIAA CCCc1noc(-c2c(-c3ccccc3Cl)noc2C)n1 861667 SVIPXQRSSGGANP-UHFFFAOYSA-N 303.749 4.306 0 50 DIAA Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1 2510548 JNIKBIGFLOGBCG-UHFFFAOYSA-N 311.694 4.256 0 50 DIAA Cc1cc(C)cc(COc2ccc3c4c(c(=O)oc3c2)CCC4)c1 2841227 HRFUSXNJASVUCQ-UHFFFAOYSA-N 320.388 4.478 0 50 DIAA Cc1ccc(C)c(CNc2nc(C)c(-c3ccn(C)n3)s2)c1 14962537 XLELFPLGFPNVND-UHFFFAOYSA-N 312.442 4.081 0 50 DIAA c1cc(CN[C@H]2COc3ccccc3C2)cc(-c2ccco2)c1 19840745 IOIBUFCDNILDOZ-GOSISDBHSA-N 305.377 4.040 0 50 DIAA CCn1ncc2c(C(F)F)cc(-c3ccc(OC)cc3)nc21 20603645 JGYRACPAZKPJES-UHFFFAOYSA-N 303.312 4.064 0 50 DIAA CCN(C/C(C)=C/c1ccco1)Cc1c(C)nn(CC)c1C 55060699 IUUOPLBPKSGUQO-SDNWHVSQSA-N 301.434 4.038 0 50 DIAA C/C(=C\c1ccco1)[C@H]1CC(=O)Nc2n[nH]c(-c3ccccc3)c21 65417776 HQESSHDWBRXGFW-HBIYDYFMSA-N 319.364 4.199 0 50 DIAA CO[C@@H](C)c1cccc(-c2nc(C(F)(F)F)nc(C)c2C)c1 67472883 OIDDOUFZMOUQMM-NSHDSACASA-N 310.319 4.487 0 50 DIAA CC[C@@H]1CCCCN1CCCNC(=O)Nc1ccc(Cl)cc1 72115906 QBEPVZBWCMZTGM-MRXNPFEDSA-N 323.868 4.116 0 50 DIAA COCc1cccc(NC(=O)[C@]2(C)CCCc3ccccc32)c1 153921316 WECXXGKCFDADIT-HXUWFJFHSA-N 309.409 4.066 0 50 DIAA COCc1ccc(NCc2c(F)cccc2N2CCCC2)cc1 195462271 IEOBLACHKPZSIR-UHFFFAOYSA-N 314.404 4.184 0 50 DIAA CC(C)N1CCC(C(=O)NC2CCC3(CCCCC3)CC2)CC1 240668537 HNFKINYTZBSSAW-UHFFFAOYSA-N 320.521 4.116 0 50 DIAA Cc1nc(C)c(-c2ccc(C(=O)NC3CCCC3)cc2)s1 426419963 IUHVOOBORQQWNN-UHFFFAOYSA-N 300.427 4.099 0 50 DIAA Cc1ncn(C)c1CN1C[C@@H](c2ccccc2)Cc2ccccc21 1875360210 BHGPPNSLYSWEDC-IBGZPJMESA-N 317.436 4.075 0 50 DIAA CCN(Cc1ccc(O)cc1)C(=O)c1ccc(C2(CC)CC2)cc1 1875362556 JUMFLDMRFUVJKG-UHFFFAOYSA-N 323.436 4.496 0 50 DIAA COc1ccc(-c2noc(-c3ccc(C)c(Cl)c3)n2)cc1 91460 CWALAQUKCVWIMN-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA Cc1cc(Br)cc(C)c1NC(=O)c1ccccc1 397863 XVYIXCKJQVPYKR-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA O=C(Nc1ccc(Br)cc1)Nc1ccccc1F 1752749 WLEZAFHODIIDIF-UHFFFAOYSA-N 309.138 4.232 0 50 DIAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(C)c2)c1 2594906 FQRKHJBTVMBBRX-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA Cc1ccc2oc(=O)n(CCCOc3ccc(Cl)cc3)c2c1 2668944 KENQBJUVLYHCLK-UHFFFAOYSA-N 317.772 4.025 0 50 DIAA CCCCNCCOc1ccc2ccccc2c1Br 3461857 NBWISKOSYQOLLD-UHFFFAOYSA-N 322.246 4.371 0 50 DIAA CCc1ccc2c(Cl)c(C(=O)NC[C@@H]3CCCO3)sc2c1 16604470 NXTJDLHDWCQOAW-NSHDSACASA-N 323.845 4.026 0 50 DIAA Nc1cc(Br)c(F)c(F)c1NC1CCCCC1 85477051 BYCNCIKBGAAWMK-UHFFFAOYSA-N 305.166 4.054 0 50 DIAA in-vitro CC1=C(C)C[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2C1 85584335 MVJCOBAKVGPFHX-QZTJIDSGSA-N 305.377 4.076 0 50 DIAA CN1[C@H]2CC[C@H]1CC(O[C@H](c1ccccc1)c1ccccc1N)C2 100834167 KZFDKINRISJFCO-XGHQBKJUSA-N 322.452 4.000 0 50 DIAA in-vivo CCN(Cc1ccccc1)C1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 100861772 NNLKXWVBXGCIBE-ACRUOGEOSA-N 324.512 4.185 0 50 DIAA CC(C)n1cccc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1 156146495 ZHYWNPPYPWHROI-KRWDZBQOSA-N 310.441 4.335 0 50 DIAA Cc1csc([C@@H](C)CNCc2c(C)ccc3cccnc23)n1 2325784062 YADOHHLHZVWYJJ-ZDUSSCGKSA-N 311.454 4.201 0 50 DIAA Cc1cnnc(-c2ccccc2C(=O)N(C(C)C)C(C)C)c1C 2356157259 HSZGXAXEAHLRLK-UHFFFAOYSA-N 311.429 4.019 0 50 DIAA Cn1c(C[C@@H](O)c2cccc3ccccc23)nc2ccccc21 237971 PULAXVJYWDVXKI-LJQANCHMSA-N 302.377 4.003 0 50 DIAA C[C@H]1CN(c2nc(-c3ccc(Cl)cc3)cs2)C[C@H](C)O1 310757 RRNYPFPSDCWQAX-QWRGUYRKSA-N 308.834 4.077 0 50 DIAA C[C@H]1CCC[C@H](C)N1C(=O)c1cccc2c1-c1ccccc1C2=O 315135 SLLYNRORQJEDNW-KBPBESRZSA-N 319.404 4.301 0 50 DIAA COc1ccc2cc(C(=O)[C@@H]3CCCN(CC4CC4)C3)ccc2c1 12466809 FRZXPZFVZUQQHN-LJQANCHMSA-N 323.436 4.153 0 50 DIAA CCC[C@@H](C)CN1CCC(n2cc(-c3ccccc3)nn2)CC1 55089391 BDIPXEPENWNUES-MRXNPFEDSA-N 312.461 4.018 0 50 DIAA Cc1ccccc1-c1noc(-c2ccc(-c3ccncc3)nc2)n1 72137262 JGRLSAKJKZGPHG-UHFFFAOYSA-N 314.348 4.169 0 50 DIAA C[C@H](c1ccon1)N(C)Cc1c[nH]nc1-c1cc2ccccc2o1 72418137 UVVXGCSQOFNGNC-GFCCVEGCSA-N 322.368 4.004 0 50 DIAA C[C@H](CN1CC=CCC1)[C@](O)(Cc1ccccc1)c1ccccc1 100812186 JRLONDNYHCBKKH-DENIHFKCSA-N 321.464 4.015 0 50 DIAA COCc1ccc(NC(=O)N[C@@H]2CCCc3ccccc32)cc1 192523025 WJQHSELSZHUYEJ-GOSISDBHSA-N 310.397 4.032 0 50 DIAA C[C@H](NC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C)c1csc(C2CC2)n1 230273150 FFEXTVVGVFLXCH-OWTLIXCDSA-N 321.490 4.205 0 50 DIAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccc4ccccc4c1)OC[C@]32C 253387397 SHSOXQRMZLFSHA-RZXSNQJFSA-N 321.420 4.374 0 50 DIAA CC(C)c1nc2ccc(NC(=O)[C@H](C(C)C)n3cccc3)cc2[nH]1 409413272 GXRBQMFTSCRVGV-KRWDZBQOSA-N 324.428 4.324 0 50 DIAA Cc1cc(O[C@@H](C)[C@H]2Nc3ccc(F)cc3N2)ccc1Cl 1772765517 JTVQSOGMZFWHJD-QFYYESIMSA-N 306.768 4.419 0 50 DIAA Cc1ccc(Cl)c(CN2Cc3ccccc3CCC2=O)c1F 2356149844 CRSGKVGEPRLLDQ-UHFFFAOYSA-N 317.791 4.263 0 50 DIAA O=c1c2ccccc2[nH]c(=S)n1-c1cccc2ccccc12 46525 QDYLLEHZXILBOL-UHFFFAOYSA-N 304.374 4.201 0 50 DIAA CC1CCN(c2ncnc3sc4c(c23)CC[C@H](C)C4)CC1 87341 ZYSGTYROEVXXCO-LBPRGKRZSA-N 301.459 4.052 0 50 DIAA C[C@H]1c2[nH]c3ccccc3c2CCN1C(=S)Nc1ccccc1 98938 UHRSJUUHKITPDP-ZDUSSCGKSA-N 321.449 4.484 0 50 DIAA Cc1cccc(C)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 118064 FSVFEEZBMSNMAF-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA CC(C)N(C(=O)COc1ccc(Cl)cc1Cl)C(C)C 294010 XMYHKGAENHGLCH-UHFFFAOYSA-N 304.217 4.018 0 50 DIAA COc1cc(NC(=O)CC2CCCCC2)c(OC)cc1Cl 315876 OLLBSAJDEWVFLX-UHFFFAOYSA-N 311.809 4.266 0 50 DIAA Clc1ccccc1CSc1nnc(-c2ccncc2)o1 386065 UMPGWHXDJJYISZ-UHFFFAOYSA-N 303.774 4.077 0 50 DIAA CCOc1cc2cnc(N3CCCCC3)cc2cc1OCC 534999 XMVUYEAMIPFNGM-UHFFFAOYSA-N 300.402 4.023 0 50 DIAA O=C(c1cccc(F)c1)N(Cc1ccccc1)c1ccccn1 859994 VFRFVQGMKGVKFL-UHFFFAOYSA-N 306.340 4.068 0 50 DIAA C[C@H]1CCCCN1C(=O)c1cc(-c2cccc(Cl)c2)on1 3908247 KMHUYLNMCICYOK-NSHDSACASA-N 304.777 4.010 0 50 DIAA C/C(=C\c1ccccc1)C(=O)NC(=O)Nc1ccc(Cl)cc1 5282357 HWPQBJDRPJDLOI-VAWYXSNFSA-N 314.772 4.092 0 50 DIAA C[C@@H](n1cc(C(=O)O)c(-c2ccc(Cl)cc2)n1)C(F)(F)F 8699891 HXHNSADNTAWFQS-SSDOTTSWSA-N 318.682 4.025 0 50 DIAA Cc1c(F)cccc1NC(=O)CSc1nc2ccccc2o1 10675882 UUXRTLGBRTXXIT-UHFFFAOYSA-N 316.357 4.006 0 50 DIAA OC[C@]1(Cc2ccccc2F)CCCN(CC2CCCCC2)C1 11812946 VWWQAARRMRUNRZ-FQEVSTJZSA-N 319.464 4.023 0 50 DIAA CCc1noc(C)c1C(=O)Nc1nc2cc(C)c(C)cc2s1 16602913 AVJPHMGPHKLUNF-UHFFFAOYSA-N 315.398 4.024 0 50 DIAA O[C@]1(c2ccccc2)CCN(Cc2cccc(-c3ccco3)c2)C1 97742802 JPBDLCWMYXIMNL-OAQYLSRUSA-N 319.404 4.040 0 50 DIAA CO[C@@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1ccccc1 120517206 PCDIBRSCKNWVPD-MRXNPFEDSA-N 324.405 4.136 0 50 DIAA C[C@@H](N[C@@H]1CC(C)(C)Oc2ccccc21)c1ccncc1F 242317059 YWYYVRORTUXFDG-MLGOLLRUSA-N 300.377 4.174 0 50 DIAA Fc1ccc(C(F)F)c(Br)c1Br 263623473 HSPGIPXTBCDRSA-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA O=C(c1c(F)cccc1F)N(Cc1ccccc1)c1ccncc1 354255673 SRNITHXOMIVRKW-UHFFFAOYSA-N 324.330 4.207 0 50 DIAA Fc1cccc(OC(F)F)c1-c1nc([C@H]2CCOC2)cs1 408519720 TZFBUCMATWRKAS-QMMMGPOBSA-N 315.316 4.055 0 50 DIAA C[C@H](NC(=O)c1cccc(-c2ccc(O)cn2)c1)C1=CCCCC1 534633553 FZHLMVOGMOYCIY-AWEZNQCLSA-N 322.408 4.073 0 50 DIAA C[C@H](NC1CSCCSC1)c1ccccc1C(F)(F)F 1506424595 BBQSESATOBOADV-JTQLQIEISA-N 321.433 4.205 0 50 DIAA C[C@@](O)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F 1875266128 KGIUJKHRDXIXQK-LLVKDONJSA-N 316.241 4.178 0 50 DIAA C[C@H](OC(=O)C[C@@H](O)c1ccccc1)c1cccc(Cl)c1F 2325853037 BAGUDRCUMHSWOQ-XHDPSFHLSA-N 322.763 4.207 0 50 DIAA CC1(C)C(=O)O[C@H](c2ccc(Cl)cc2)C2(CCCCC2)C1=O 34983 IBBSUPIHLOVNGI-CQSZACIVSA-N 320.816 4.484 0 50 DIAA O=C(c1ccc(Cl)cc1)c1coc2ccc(Cl)cc2c1=O 193358 XXWNHXHMOZUNSG-UHFFFAOYSA-N 319.143 4.331 0 50 DIAA O=c1cc(-c2cccc(Br)c2)oc2ccccc12 265291 YFEZLTPSCJWVHI-UHFFFAOYSA-N 301.139 4.223 0 50 DIAA in-vivo COc1ccc(C(=O)Oc2ccc(Cl)c3cccnc23)cc1 276142 MVBSBKDTPQFXQS-UHFFFAOYSA-N 313.740 4.116 0 50 DIAA Cc1ccccc1COc1ccc2c3c(c(=O)oc2c1C)CCC3 302888 NFXWTDLVKNOJDV-UHFFFAOYSA-N 320.388 4.478 0 50 DIAA COc1ccc(CNc2cccc(C)c2)cc1Br 355113 DPQYMSPPMBBGCO-UHFFFAOYSA-N 306.203 4.378 0 50 DIAA CCOc1ccc(C(=O)Nc2ccc(N(CC)CC)cc2)cc1 362522 HVCGIZPMKKVDLA-UHFFFAOYSA-N 312.413 4.184 0 50 DIAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 365328 UGBSSMQQNIABOJ-UHFFFAOYSA-N 317.454 4.402 0 50 DIAA CCOc1ccc(C(=O)c2ccccc2)c(OCC)c1OCC 2509924 LILFYPQSUSYNGF-UHFFFAOYSA-N 314.381 4.114 0 50 DIAA COc1c(Cl)cc(C(=O)Oc2ccccc2F)cc1Cl 2890391 KTBDNGRCAWGMCI-UHFFFAOYSA-N 315.127 4.360 0 50 DIAA COc1ccc(OCCOc2c(C)cc(C)cc2Cl)cc1 2991324 PDFROQNIEAJTCH-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA Cc1ccc(Cl)c(OC(C)(C)C(=O)Nc2cccc(C)n2)c1 6613454 MWBQENJPQRQSDK-UHFFFAOYSA-N 318.804 4.148 0 50 DIAA Cc1cccc(CCNC(=O)c2oc3c(C)c(C)ccc3c2C)n1 12319262 LWOKJALEDJXRKH-UHFFFAOYSA-N 322.408 4.034 0 50 DIAA COCc1cc(Cl)nc(SCc2ccc(Cl)cc2)n1 12336335 IXYPSNVGRZGGDR-UHFFFAOYSA-N 315.225 4.222 0 50 DIAA O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1ccccc1F 16449337 MQZLWUYFBYWEMY-UHFFFAOYSA-N 316.351 4.207 0 50 DIAA CN(C)CCN(Cc1ccccc1)Cc1c(F)cccc1Cl 19632872 ZCLHNTDJFTVBFW-UHFFFAOYSA-N 320.839 4.043 0 50 DIAA CCCCc1cn(C2CCN([C@@H]3CCCC(C)(C)C3)CC2)nn1 48214459 NBFOEVOVYYTLQT-GOSISDBHSA-N 318.509 4.226 0 50 DIAA CCCc1nc(C(=O)N(C)[C@@H](C)c2nc(C)sc2C)cs1 91756048 NNOFBTINZPNWBE-VIFPVBQESA-N 323.487 4.002 0 50 DIAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(C#N)c1 115018737 UPFVGJRYWFWDNT-UHFFFAOYSA-N 318.373 4.235 0 50 DIAA O=C(c1ccc(Cl)s1)N1CCCC[C@H]1c1nccs1 115365168 UOMHGCQYWLRTRC-VIFPVBQESA-N 312.847 4.225 0 50 DIAA Cc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c(C)n1C 299766965 FQSBUAZVAYGAEZ-GOSISDBHSA-N 314.404 4.148 0 50 DIAA O=C(N[C@H](c1cccs1)C1CC1)c1ocnc1-c1ccccc1 1352162180 KQISXDLYDKMPKJ-HNNXBMFYSA-N 324.405 4.284 0 50 DIAA Cc1ccc(CNC(=O)c2cc(C)cc3c2NCC[C@@H]3C)c(C)c1 2325842817 JHDGIXQPRILKCL-HNNXBMFYSA-N 322.452 4.461 0 50 DIAA Cc1ccc2c(Cl)c(C(=O)N3C[C@H](C)O[C@@H](C)C3)sc2c1 185997 UZBQEWCSZKDTAC-QWRGUYRKSA-N 323.845 4.113 0 50 DIAA CCc1cc(-c2n[nH]c(C)c2Oc2ccccc2)c(O)cc1O 239576 GJIUSEJNABINDW-UHFFFAOYSA-N 310.353 4.151 0 50 DIAA Cc1ccc(C)c(-c2nc(NC(=O)c3cccnc3)sc2C)c1 260391 WILYRZJXJWFTPK-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA O=C(Nc1ccccc1)c1c2c(nc3ccccc13)CCCC2 264450 TVWTWPJDLJNYRB-UHFFFAOYSA-N 302.377 4.366 0 50 DIAA COc1ccc(Cl)cc1C(=O)Nc1cccc2c1CCCC2 618014 BSTKZSZLVIZVDO-UHFFFAOYSA-N 315.800 4.480 0 50 DIAA CN(CCc1ccccn1)Cc1ccc(-c2ccccc2)cc1 2493906 OJGGEZPZQWRURW-UHFFFAOYSA-N 302.421 4.423 0 50 DIAA CCc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)cc1 2783634 FEELBKAZNISZRS-ZIAGYGMSSA-N 309.335 4.414 0 50 DIAA CCCOc1ccc(-c2[nH]ncc2Oc2ccccc2)c(O)c1 4755829 LWRNKRWWWITVRA-UHFFFAOYSA-N 310.353 4.363 0 50 DIAA Cc1cc(Cl)c2oc(C(=O)NCc3ccncc3)c(C)c2c1 12439425 WCYSDUSOUXYIQL-UHFFFAOYSA-N 314.772 4.028 0 50 DIAA Cc1ccc2[nH]c(=O)c(CN(Cc3ccsc3)C3CC3)cc2c1 67821535 XXYUSKCFVYPIJW-UHFFFAOYSA-N 324.449 4.063 0 50 DIAA c1ccc(-c2ccc(CN3CC(N4CCCCC4)C3)s2)cc1 97773222 HHKXYCBQQOCDJF-UHFFFAOYSA-N 312.482 4.085 0 50 DIAA CC[C@@H](NCc1nc(C(F)(F)F)cs1)c1c(C)noc1C 182429672 OCTXQIJSMFZXLP-SECBINFHSA-N 319.352 4.008 0 50 DIAA Cc1ncc(Cl)c(NCC[C@H]2CCCCN2C2CCCC2)n1 1704325231 GMILEZWZGPVULE-OAHLLOKOSA-N 322.884 4.038 0 50 DIAA CC[C@]12C[C@@H]1CN(Cc1cnc(-c3ccccc3OC)s1)C2 1772808805 BRTTWFDMWZFPMP-FZKQIMNGSA-N 314.454 4.051 0 50 DIAA Cc1cccc(-c2cccc(C(=O)N[C@@H](C)c3ncco3)c2)c1 1875309270 CYSPDYNKIRKSTF-AWEZNQCLSA-N 306.365 4.141 0 50 DIAA Cc1cc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)cnc1C 1875328644 FARRLNPDJVOVOM-QGZVFWFLSA-N 309.413 4.110 0 50 DIAA C[C@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ncco1 1875328844 OKYCCOUGHHEJQJ-ZDUSSCGKSA-N 304.353 4.162 0 50 DIAA COc1cccc(NC(=O)c2ccc(C)c(Br)c2)c1 45955 UFVAVTRHHJRRNO-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA Cc1sc(NC(=O)c2cccs2)nc1-c1ccccc1 88878 ZPFCTLLHNLVSMI-UHFFFAOYSA-N 300.408 4.432 0 50 DIAA C[C@@H](c1ccccc1[C@](O)(c1ccccc1)C(F)(F)F)N(C)C 132442 ZRPJPFSQGQDKDU-SUMWQHHRSA-N 323.358 4.107 0 50 DIAA C[C@H]1CCCN(C2CCN(Cc3cccc(Cl)c3)CC2)C1 207757 MGTHDFJCMPGPPB-HNNXBMFYSA-N 306.881 4.036 0 50 DIAA CC(C)Cc1nnc(NC(=O)/C=C/c2ccccc2Cl)s1 472736 VCDZBSRVXRXFLA-BQYQJAHWSA-N 321.833 4.042 0 50 DIAA CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)OC(C)C 476160 IQVVIRPMUWTIBS-UHFFFAOYSA-N 321.398 4.029 0 50 DIAA COC(=O)[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 1397573 ORJDDJNWYJLTSK-MRXNPFEDSA-N 316.784 4.178 0 50 DIAA O=C(NCCc1cccs1)C(c1ccccc1)c1ccccc1 1428293 YUXQHRXMMVLUFX-UHFFFAOYSA-N 321.445 4.239 0 50 DIAA Cc1ccc(C(=O)OCc2ccccc2)cc1Br 2886312 WAUGQSLUQDTUCG-UHFFFAOYSA-N 305.171 4.115 0 50 DIAA Cc1ccc(C(C)C)c(OC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)c1 4030972 OYNHPMMPKUTFQD-OKZBNKHCSA-N 319.489 4.121 0 50 DIAA CCCN(C/C=C/c1ccccc1)C(=O)c1ccc(F)c(O)c1 55211991 KNXWENAINYNUGP-RMKNXTFCSA-N 313.372 4.097 0 50 DIAA CCn1ccnc1Cn1ccnc1-c1ccccc1-c1ccco1 71777179 ZLUSCMDLGGQSTE-UHFFFAOYSA-N 318.380 4.075 0 50 DIAA CC1(C)CCc2ccccc2[C@@H](NC2CCC(C(=O)O)CC2)C1 263431200 SFCGZOAGOLORHA-HTWSVDAQSA-N 315.457 4.323 0 50 DIAA c1ccc(-c2cccc(C3=N[C@H]4c5ccccc5C[C@H]4O3)n2)cc1 1857775596 KNCASMDNPRUSBI-UXHICEINSA-N 312.372 4.191 0 50 DIAA CCSc1nc2ccccc2c(=O)n1CC1CCCCC1 114962 NYLIDQRTUUSQGY-UHFFFAOYSA-N 302.443 4.089 0 50 DIAA Cc1cc(NC(=O)c2ccco2)ccc1NC(=O)c1ccccc1 259748 NJXZOHSSUHAONF-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccco1 452482 DGYAXINEWHFMHW-UHFFFAOYSA-N 304.777 4.176 0 50 DIAA COc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1C 1227235 BZRMIWOFYBDEJK-UHFFFAOYSA-N 309.453 4.458 0 50 DIAA O=C(Nc1ccon1)c1sc2cccc(Cl)c2c1Cl 2762870 TZJLUVSYEHIKAJ-UHFFFAOYSA-N 313.165 4.448 0 50 DIAA COC(=O)c1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1 2842771 DIRPAJWBXPVGNN-UHFFFAOYSA-N 323.348 4.089 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccco2)on1 3908414 DQPQAGFBUKRZCY-UHFFFAOYSA-N 322.242 4.206 0 50 DIAA Cc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1 4139503 HKNDKKRJAWHQAZ-UHFFFAOYSA-N 303.412 4.333 0 50 DIAA c1ccc(Cc2ccccc2OCCCCn2ccnc2)cc1 4810565 QFGSMGURPLNPTA-UHFFFAOYSA-N 306.409 4.333 0 50 DIAA C[C@H](Sc1ccc2ccccc2n1)C(=O)NCc1ccccc1 5627032 LWDJYQBIUTVQKJ-AWEZNQCLSA-N 322.433 4.032 0 50 DIAA Cc1ccsc1-c1nc(CN2C[C@H]3CCC[C@@H]2C3)c(C)o1 138683557 RNTWDVDCFGRYNW-UONOGXRCSA-N 302.443 4.394 0 50 DIAA c1ccc2ncc(CNc3ccc(O[C@H]4CCOC4)cc3)cc2c1 265826221 ZBIZKVKGCDUVKS-IBGZPJMESA-N 320.392 4.015 0 50 DIAA CC[C@H](C)Oc1cccc(N[C@H](c2cccnc2)c2ncc[nH]2)c1 280239259 VXVTVKPWBKVZPU-KBXCAEBGSA-N 322.412 4.184 0 50 DIAA CC(=O)c1ccc(-c2ccc(OCCN3CCCC3)cc2)s1 426612434 LQSJCQLVUUSACX-UHFFFAOYSA-N 315.438 4.092 0 50 DIAA CC(=O)c1cc(CN[C@@H](C)CC(C)(C)c2ccccc2)n(C)c1 952973105 RJGRLVOSILQLSW-HNNXBMFYSA-N 312.457 4.074 0 50 DIAA CCCC[C@@H]1CN(Cc2cc(C(C)C)on2)C[C@H](C(C)C)O1 1875245299 UAJLYDYVWBWSBD-SJLPKXTDSA-N 308.466 4.214 0 50 DIAA Cc1ccc(C(=O)Nc2cc(C3CC3)c(C(=O)O)s2)cc1F 1875291520 BVCDIBHZKSWVSD-UHFFFAOYSA-N 319.357 4.024 0 50 DIAA COCc1cccc(NC(=O)Cc2cccc3ccccc23)c1 616971 OEBQAJWFNXZXSS-UHFFFAOYSA-N 305.377 4.167 0 50 DIAA CCCCc1c(C)nc2ccc(OC)cc2c1SCC(=O)O 2944618 YFSCTCPESGTING-UHFFFAOYSA-N 319.426 4.071 0 50 DIAA COc1cccc(OCCOc2c(Cl)cccc2Cl)c1 2983733 OQPOKNKTTGJTFE-UHFFFAOYSA-N 313.180 4.460 0 50 DIAA CC(C)CCC[C@@H](C)NC(=O)c1ccc(Br)cc1 3308002 WDHVIUHVWCZGNV-GFCCVEGCSA-N 312.251 4.394 0 50 DIAA COc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OC 4657524 COQUEZINISKNBK-GFCCVEGCSA-N 305.805 4.208 0 50 DIAA C[C@@H]1CCCCN1CC(=O)n1c2ccccc2c2ccccc21 54097362 LWLHEWKCUGKMBK-OAHLLOKOSA-N 306.409 4.309 0 50 DIAA Cc1cc(N[C@@H](C)c2cnn(C)c2)nc2cc(Cl)ccc12 55281330 LDRLSZIUIHWRJF-NSHDSACASA-N 300.793 4.103 0 50 DIAA CC(C)COc1ccccc1-c1ncccc1C(=O)N1CCCC1 97547466 DOTSTZNOWBOKTA-UHFFFAOYSA-N 324.424 4.019 0 50 DIAA CCCOc1cccc(C(=O)Nc2c[nH]nc2-c2ccccc2)c1 178505091 INXNUHFAYKIBSI-UHFFFAOYSA-N 321.380 4.118 0 50 DIAA C[C@@H](C(=O)NCc1ccnc2ccccc12)c1ccc(Cl)cc1 220451060 GBDTVQQJBUHHSL-CYBMUJFWSA-N 324.811 4.308 0 50 DIAA CC1(C)C[C@@H]2C[C@@](C)(CN2Cc2cc(-c3cccnc3)no2)C1 244594194 DHZGUAKGCGRICQ-DNVCBOLYSA-N 311.429 4.137 0 50 DIAA C[C@H](OC(=O)C1(c2ccccc2)CCCC1)C(=O)c1ccccc1 845395976 CHELQWRZSFITRK-INIZCTEOSA-N 322.404 4.313 0 50 DIAA Cc1nc2c(s1)[C@@H](NC(=O)c1cccc(C3CC3)c1)CCC2 846954256 HDJATIDCBQONBL-INIZCTEOSA-N 312.438 4.136 0 50 DIAA C[C@H](NC(=O)COc1cc(Cl)ccc1Cl)c1ccccc1 130344 SKVXBJSUZLIYNN-NSHDSACASA-N 324.207 4.250 0 50 DIAA CCN(CC)c1ccc2cc(-c3csc(C)n3)c(=O)oc2c1 175253 GOYGMLRWQGILHI-UHFFFAOYSA-N 314.410 4.071 0 50 DIAA CCOc1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 443787 ZWVMGWSBVIIYEN-ZDUSSCGKSA-N 301.411 4.205 0 50 DIAA CC(=O)Oc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 1059429 DLXMXOJUADIWMF-UHFFFAOYSA-N 324.163 4.171 0 50 DIAA O=C1C(=O)N(C(c2ccccc2)c2ccccc2)c2ccccc21 2356911 ZWWDFMHULDPTEF-UHFFFAOYSA-N 313.356 4.006 0 50 DIAA in-vitro CCOc1ccc(OCCCCOc2ccc(F)cc2)cc1 2983539 NPALVGZUEFIIJP-UHFFFAOYSA-N 304.361 4.462 0 50 DIAA CCc1ccc(-c2cc(NCCN(C)C)c3ccccc3n2)cc1 4542550 KVRWUEUGOHWJDK-UHFFFAOYSA-N 319.452 4.438 0 50 DIAA CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccccc2F)c1 12381333 IWMDSLAROXODTP-UHFFFAOYSA-N 314.360 4.063 0 50 DIAA COc1ccc(NC(=S)Nc2ccc(C(C)=O)cc2)c(C)c1 13935746 XHTXRZKWNKIESY-UHFFFAOYSA-N 314.410 4.015 0 50 DIAA O=C(c1cc(-c2ccccc2)on1)N1CC[C@@H]1c1ccc(F)cc1 77421372 BXWUSUFPQHEVPC-QGZVFWFLSA-N 322.339 4.068 0 50 DIAA CO[C@@H](C)c1noc(CN2CCCCC[C@@H]2C2CCCCC2)n1 225441894 MTLLZKJLYUGEKB-GOEBONIOSA-N 321.465 4.102 0 50 DIAA N[C@H]1CC[C@@H](n2ccnc2-c2ccc(CC(F)(F)F)cc2)CC1 1857704565 XOCZJSFFMMDATK-GASCZTMLSA-N 323.362 4.097 0 50 DIAA Cc1ncc(-c2cncnc2OCc2ccccc2)cc1Cl 2325854609 MJMDJWKUXWRVDC-UHFFFAOYSA-N 311.772 4.079 0 50 DIAA CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1 4351 ZCVMWBYGMWKGHF-UHFFFAOYSA-N 309.434 4.014 0 50 DIAA biogenic,fda Cc1cccc(C)c1NC(=O)c1sc(N)nc1-c1ccccc1 91834 RHAXXDLHKXJSPM-UHFFFAOYSA-N 323.421 4.261 0 50 DIAA Cc1cc(OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc(C)c1Cl 141688 HLGHUBBOHLDEMI-XHDPSFHLSA-N 309.837 4.031 0 50 DIAA Cc1cc(OCC(=O)N[C@@H](C)c2ccccc2)ccc1C(C)C 142371 YVVKFYFGVBEUFJ-INIZCTEOSA-N 311.425 4.375 0 50 DIAA O=C(c1ccccc1)[C@@H](Sc1ncccn1)c1ccccc1 216316 YNFSWDGZRBVYPD-KRWDZBQOSA-N 306.390 4.193 0 50 DIAA CC[C@H](C)NC(=O)C[C@@H](c1ccccc1)c1cc(C)ccc1O 615930 PJBIDBGHDIJLDC-RDJZCZTQSA-N 311.425 4.137 0 50 DIAA CC(C)(Oc1ccc([C@H]2CCCc3ccccc32)cc1)C(=O)O 967790 XJGBDJOMWKAZJS-GOSISDBHSA-N 310.393 4.397 0 50 DIAA in-man CCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1Cl 1185363 QVUCCIDOIVHQSN-UHFFFAOYSA-N 317.772 4.194 0 50 DIAA Cc1ccnc(Nc2nc(-c3sc(C)nc3C)cs2)c1 4116988 GSIAWGVMMLXTJT-UHFFFAOYSA-N 302.428 4.330 0 50 DIAA CSc1ccc(C(=O)[C@@H]2CCCN(Cc3ccoc3)C2)cc1 12465970 YODBDKOTIARZIU-MRXNPFEDSA-N 315.438 4.096 0 50 DIAA Oc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCC[C@@H]32)c1 36056313 YUWRHOPLLNSCDE-COXVUDFISA-N 301.773 4.290 0 50 DIAA CC[C@@H](C)N(Cc1ccc(-n2ccnc2)cc1)Cc1cccnc1 55340824 UGZBFCJOIAHPLS-QGZVFWFLSA-N 320.440 4.068 0 50 DIAA Cc1cccc(NC(=O)c2ccc(Oc3ccc(C)nn3)cc2)c1 72437248 URZURQLZZPKJIE-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA Clc1ccc([C@H]2CN(c3nccs3)CCO2)cc1Cl 72477416 CTQAKKCXIIFMQQ-GFCCVEGCSA-N 315.225 4.028 0 50 DIAA CC1CCN(c2ccc(-c3nc(C4CCCC4)no3)cn2)CC1 171791031 LGAQBVMCVRAILT-UHFFFAOYSA-N 312.417 4.026 0 50 DIAA COc1cccc(Oc2ncccc2CN[C@@H](C)c2ccoc2)c1 178741425 SVQFDSYFPPEKJT-AWEZNQCLSA-N 324.380 4.326 0 50 DIAA CC[C@@](C)(NC(=O)c1ccc(C2CCC2)cc1)c1nccs1 187956058 UARFSULCZRBFHY-GOSISDBHSA-N 314.454 4.466 0 50 DIAA C[C@H]1[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H](C)[C@]1(C)O 239433042 XDCSRNLDRQBFAD-IBYUDDNZSA-N 309.453 4.438 0 50 DIAA C[C@@H](c1ccc(-c2cnc3ccccc3n2)cc1)N1CCCC1 534656768 SXLGMVZJSRQRTL-HNNXBMFYSA-N 303.409 4.454 0 50 DIAA COc1ccc(C(=O)c2c(N(C)C)ccc3ccccc23)cc1 824651819 UPUGVCZAVWMBCJ-UHFFFAOYSA-N 305.377 4.145 0 50 DIAA COCC[C@@H]1CCC[C@H]1N[C@@H](C)c1cc(Cl)cc2c1OCC2 2325860284 BIAYIDIGIXMWAL-GDZNZVCISA-N 323.864 4.131 0 50 DIAA CC1(Nc2noc(-c3ccc(Cl)cc3)c2C(=O)O)CCC1 2356146921 AGRLWRQXVRJSMV-UHFFFAOYSA-N 306.749 4.048 0 50 DIAA O=c1c2ccccc2ncn1-c1ccc(Cl)c(C(F)(F)F)c1 35091 XMXWNKYLFXBBLH-UHFFFAOYSA-N 324.689 4.058 0 50 DIAA Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3o2)c1 97775 NLCURTUHLHDKML-UHFFFAOYSA-N 312.394 4.175 0 50 DIAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1ccc(C)o1 371572 BYQHQVMVZUAMLN-UHFFFAOYSA-N 321.398 4.202 0 50 DIAA COc1ccc2nc(NC(=O)c3cc(C)cc(C)c3)sc2c1 558416 ZJSNNXSOORUXJD-UHFFFAOYSA-N 312.394 4.174 0 50 DIAA O=S(=O)(Nc1cccc(Cl)c1)c1cccc2ccccc12 572788 BUHORDNWZKYPLC-UHFFFAOYSA-N 317.797 4.294 0 50 DIAA Cc1ccc(-c2csc(Nc3ccc(C(=O)O)cc3)n2)o1 1421774 QEUTUGUJRNCGIE-UHFFFAOYSA-N 300.339 4.153 0 50 DIAA COc1ccc(OCCCC(=O)Nc2ccccc2Cl)cc1 1778222 IVXFYXZHTTTYMF-UHFFFAOYSA-N 319.788 4.146 0 50 DIAA Cc1c(Cl)cccc1-n1c(=S)[nH]c2ccccc2c1=O 4864018 SMZLGTJMCJQGIL-UHFFFAOYSA-N 302.786 4.010 0 50 DIAA O=C1CSc2ccccc2N1Cc1cccc(C(F)(F)F)c1 5776576 ZUIJXKLTUFCDGO-UHFFFAOYSA-N 323.339 4.344 0 50 DIAA in-vitro Cc1ccc(CNC(=O)N2CCC[C@H]2c2cccs2)cc1 15837682 AKWLWRZDMWBGPS-HNNXBMFYSA-N 300.427 4.103 0 50 DIAA CCCC[C@@H](CCC)NC(=O)c1ccc2c(c1O)OC(C)(C)C2 1875357874 ZWMBMASVIURTLJ-CQSZACIVSA-N 319.445 4.194 0 50 DIAA Cc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1C 441745 IEISCPYKAQSASJ-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA CC[C@@H](C)c1ccc(NC(=O)COc2ccc(F)cc2)cc1 483806 NUEWGXAXDPASIW-CYBMUJFWSA-N 301.361 4.357 0 50 DIAA CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(F)c2)cc1 505742 FHVGZBBUZSGCMU-CYBMUJFWSA-N 301.361 4.357 0 50 DIAA Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2)c1C 572685 YAMJDPOHAQRADR-UHFFFAOYSA-N 317.454 4.402 0 50 DIAA CC[C@@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 815137 DKDNZLYMQDZZMO-MRVPVSSYSA-N 313.184 4.177 0 50 DIAA O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(F)cc1 1775881 IPSVCFVFIZIZNL-UHFFFAOYSA-N 307.752 4.277 0 50 DIAA CCc1cc(-c2n[nH]c(C)c2Oc2ccccc2)c(O)cc1OC 4567538 PNSTVNIXEVZIBA-UHFFFAOYSA-N 324.380 4.454 0 50 DIAA O=C(c1ccccc1)c1cc[n+](Cc2cccc3ccccc23)cc1 5102100 NCYDFLGASGJIGX-UHFFFAOYSA-N 324.403 4.407 0 50 DIAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCCC[C@H]1C 12439235 DZVOFAQCJLBKHE-LLVKDONJSA-N 306.356 4.303 0 50 DIAA Cc1nc(Nc2nccc(-c3ccccc3)n2)nc2ccccc12 19957453 TYYZPMPWDKNNIV-UHFFFAOYSA-N 313.364 4.139 0 50 DIAA CCO[C@@H]1C[C@@H](N(C)C(=O)CC2=CCCCC2)C12CCCC2 170636788 LKIJCCAINFLVIQ-IAGOWNOFSA-N 305.462 4.073 0 50 DIAA Nc1c2c(nc3oc(-c4ccccc4Cl)cc13)CCCC2=O 253495367 ASFTTYRZHIHDNU-UHFFFAOYSA-N 312.756 4.249 0 50 DIAA CC(C)Oc1ccnc(CSCC[C@H]2COC(C)(C)C2)c1 1875332952 RZYRQVIDMMFDDT-CQSZACIVSA-N 309.475 4.307 0 50 DIAA Cc1c(Cl)ccc2c1CN(c1nccc3cnccc13)CC2 2325854441 DQPGYILIWBNUFY-UHFFFAOYSA-N 309.800 4.154 0 50 DIAA COc1ccc(CCCC(=O)Nc2cccc(SC)c2)cc1 361006 NSWAFZRHFOFWSI-UHFFFAOYSA-N 315.438 4.379 0 50 DIAA CC[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(C)cc1 370686 CSIOVDKAIROVLG-QGZVFWFLSA-N 301.817 4.458 0 50 DIAA O=C(NCc1ccccc1Cl)Nc1ccc(Cl)cc1F 20495102 VRGNSAQLBOUMOH-UHFFFAOYSA-N 313.159 4.454 0 50 DIAA O=c1c2c([nH]n1-c1ccc(Cl)cc1)-c1ccccc1SC2 27979140 JUINMUAIPTYUBI-UHFFFAOYSA-N 314.797 4.092 0 50 DIAA Cc1cc([C@@H]2CC(=O)Nc3cc(Oc4ccccc4)ccc32)on1 65505526 GEPXDNIDEUSIEV-MRXNPFEDSA-N 320.348 4.249 0 50 DIAA O=C1OC[C@H](c2ccccc2)N1Cc1ccc(F)cc1Cl 95515305 UBBIZSQJCYRAML-OAHLLOKOSA-N 305.736 4.173 0 50 DIAA C[C@@H](NC(=O)c1coc(CC2CC2)n1)c1cccc2ccccc12 225384898 ZSSXMCDLSMOEBP-CYBMUJFWSA-N 320.392 4.271 0 50 DIAA CN(Cc1ccsc1)C(=O)Nc1ccc(C2CC2)c(F)c1 252482738 DMRHVEIWENVLRZ-UHFFFAOYSA-N 304.390 4.429 0 50 DIAA CN(C(=O)OCc1ccccc1)c1ccc(Br)cc1 261494003 NXESLFSLVQXTFR-UHFFFAOYSA-N 320.186 4.222 0 50 DIAA Cc1[nH]nc(C(F)F)c1NC(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2C1 272289947 CXIVPUUSXLUGMF-IJLUTSLNSA-N 311.376 4.201 0 50 DIAA Cc1ccc(C)c([C@@H](NCCc2cnccn2)c2ccccc2)c1 389906340 AJZXPLLVWIPOKM-NRFANRHFSA-N 317.436 4.015 0 50 DIAA Cc1cc(N2CCSCC2)c2ccc(C(F)(F)F)cc2n1 1529191738 DZHUEUUKVDVAAX-UHFFFAOYSA-N 312.360 4.115 0 50 DIAA Cc1cccn2cc(-c3ccc(N[C@H](C)c4cnco4)cc3)nc12 1875328965 VPCVLQVHZZXAOW-CQSZACIVSA-N 318.380 4.471 0 50 DIAA Clc1ccc2cc(OC[C@H]3C[N@]3CC3CC3)cnc2c1Cl 1875378989 LSMKQANLSFGVNA-ODXCJYRJSA-N 323.223 4.015 0 50 DIAA Cc1cnc([C@@H](C)Nc2ccnc3cc(OC(C)C)ccc23)o1 2325799577 IYBVCFJAHPKRFR-CYBMUJFWSA-N 311.385 4.492 0 50 DIAA Cc1cc(C)nc(SCc2ccc(Br)cc2)n1 52062 RWHLGJQFEVHNPS-UHFFFAOYSA-N 309.232 4.148 0 50 DIAA Cc1nc(C)c(C(=O)Nc2ccc3c4c(cccc24)CC3)s1 68941 MOLILJFXDNXVJI-UHFFFAOYSA-N 308.406 4.264 0 50 DIAA O=C1c2ccccc2N[C@@H](c2ccc(O)cc2)N1c1ccccc1 104490 HOTCTNARJASYBM-LJQANCHMSA-N 316.360 4.163 0 50 DIAA CCOc1ccccc1NC(=O)[C@H](C)Sc1ccccc1 443918 IZZLAIMSWYNURX-ZDUSSCGKSA-N 301.411 4.205 0 50 DIAA CCCCOC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 2027913 HKSGSAITSSOFLP-UHFFFAOYSA-N 306.745 4.369 0 50 DIAA CC(C)(C)C(C)(C)OC(=O)NC(C(F)(F)F)C(F)(F)F 3188914 FQVUHZKVXPTEII-UHFFFAOYSA-N 309.250 4.031 0 50 DIAA biogenic Cc1cc(NC(=O)CSc2ccc(C(C)(C)C)cc2)no1 4834873 POSVKTVIXNTNJW-UHFFFAOYSA-N 304.415 4.011 0 50 DIAA CC(=O)Nc1cc(C(=O)c2ccc(C)c(C)c2)ccc1Cl 6701173 MTSBRGSUAHKXNY-UHFFFAOYSA-N 301.773 4.146 0 50 DIAA Fc1ccccc1CC[C@@H]1CCCN(CCc2ccccn2)C1 72154281 PRBKIVVMZAJARB-KRWDZBQOSA-N 312.432 4.108 0 50 DIAA O=C(Nc1ccc(F)c(Br)c1)OCc1ccccc1 90636018 AVLKMUXJCIPDEQ-UHFFFAOYSA-N 324.149 4.337 0 50 DIAA in-vitro CC1=CCN(C(=O)c2ccc(-c3cccc([C@H](C)O)c3)cc2)CC1 426486007 FLYVOBBZDVPDDA-INIZCTEOSA-N 321.420 4.199 0 50 DIAA CCO[C@H](c1nc(-c2ccc(Cl)cn2)no1)C1CCCC1 896956526 OLCABOGBCASQRF-ZDUSSCGKSA-N 307.781 4.053 0 50 DIAA COc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)c(C)c1 374556 AWZQXYQFOSWMGP-HZPDHXFCSA-N 315.800 4.399 0 50 DIAA COc1cccc(OC)c1C(=O)Nc1ccccc1C(C)(C)C 614123 YLBFSYQGCSFOLY-UHFFFAOYSA-N 313.397 4.254 0 50 DIAA Cc1ccc(-c2noc(CSc3nc4ccccc4[nH]3)n2)cc1 2488465 IIUUEVWGVRUVEG-UHFFFAOYSA-N 322.393 4.214 0 50 DIAA C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 4403043 YWYQTGBBEZQBGO-BERLURQNSA-N 320.517 4.387 0 50 DIAA endogenous,in-man CCOc1cc(CNC2CCCC2)ccc1OC1CCCC1 5078344 XJHZEKZZUDBHGG-UHFFFAOYSA-N 303.446 4.439 0 50 DIAA CC[C@@H](NC(=S)Nc1cc(C)ccc1OC)c1ccccc1 13931564 GEDOGKICSGEULJ-OAHLLOKOSA-N 314.454 4.441 0 50 DIAA Fc1ccc([C@@H]2N=C(S)NC3=C2CCc2ccccc23)cc1 17017028 KYIDPNKZTPLRAT-INIZCTEOSA-N 310.397 4.113 0 50 DIAA c1csc(Cc2noc(CCCc3c[nH]c4ccccc34)n2)c1 19720400 YZRYCINHVJCUIZ-UHFFFAOYSA-N 323.421 4.379 0 50 DIAA Cc1cc(C)c2[nH]c(C(=O)N3CCC[C@H]3C(F)(F)F)c(C)c2c1 91663267 JVQNMTHXAGLIFP-ZDUSSCGKSA-N 324.346 4.260 0 50 DIAA CCOC(=O)c1nc(-c2ccccc2C(F)(F)F)sc1C 161550725 BLLKUPIUGYTRFU-UHFFFAOYSA-N 315.316 4.314 0 50 DIAA CCOC1(c2nc(-c3ccccc3OC3CCC3)no2)CCC1 624709986 CGRPZTRAOWQHPE-UHFFFAOYSA-N 314.385 4.084 0 50 DIAA Cc1cc(C)c(NC(=O)c2ccnn2C2CCC2)c(Cl)c1 901318044 PXTJOIGCFNXCHE-UHFFFAOYSA-N 303.793 4.131 0 50 DIAA FC(F)(F)[C@@H]1CCN(c2ncnc3ccccc23)CC12CCC2 952962988 MOMZIDFWYYPTTC-CQSZACIVSA-N 321.346 4.189 0 50 DIAA Cc1ccc(N2CCC(N[C@@H](C)c3cccs3)CC2)cc1 1506407469 WKHINGLYLBKLMQ-HNNXBMFYSA-N 300.471 4.376 0 50 DIAA Cc1ccc(N2CCC(N[C@H](C)c3cc(C)ccn3)CC2)cc1 1506415332 WQHJPJBPSJYOBW-QGZVFWFLSA-N 309.457 4.018 0 50 DIAA O=C(O)CCCN(Cc1cccc(Cl)c1)CC1C[C@@H]2C[C@H]2C1 1616035656 BLFCUDSLZDPKPF-HZPDHXFCSA-N 321.848 4.053 0 50 DIAA Cc1cccc(CSCCCNc2nc(C)cc(C)n2)c1 1704343924 HIPSLHXWFBQKCC-UHFFFAOYSA-N 301.459 4.137 0 50 DIAA CN(C)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccn1 1857529909 VGFJQUOWJDLQSF-UHFFFAOYSA-N 312.804 4.088 0 50 DIAA FC(F)(F)Cc1cccc(-c2nccn2Cc2ccccn2)c1 1857689464 FFPJZBUVEVBJNP-UHFFFAOYSA-N 317.314 4.098 0 50 DIAA C[C@@H]1C(=O)C2(CCCCC2)C(=O)O[C@@H]1c1ccc(Cl)cc1 34996 LTOSZYPQROLCCO-FZMZJTMJSA-N 306.789 4.094 0 50 DIAA O=C(CSc1nc2ccccc2s1)Nc1cccc(F)c1 273158 STGABJBSLOTYQJ-UHFFFAOYSA-N 318.398 4.166 0 50 DIAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cccc2c1-c1ccccc1C2=O 315133 SLLYNRORQJEDNW-ZIAGYGMSSA-N 319.404 4.301 0 50 DIAA O=C(CCSc1nc2ccccc2o1)Nc1ccc(F)cc1 616906 YFOIFHPPBVTNFR-UHFFFAOYSA-N 316.357 4.088 0 50 DIAA COc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)cc1 2789241 OAYRCGOIBSWNBA-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA COc1c(C(=O)Nc2cccc([C@H](C)O)c2)ccc2ccccc12 2879014 LADNPHAMVLHBDT-ZDUSSCGKSA-N 321.376 4.154 0 50 DIAA O=C1[C@@H](/C=C/c2ccccc2O)CC[C@@H]1/C=C/c1ccccc1O 4799643 SNNPJVGEEYUFQP-YESGWAHASA-N 320.388 4.420 0 50 DIAA Cc1ccc(C)c([C@H](NC(=O)C2CCCCC2)c2cccnc2)c1 15839863 FZXFVPNOJOAQQX-HXUWFJFHSA-N 322.452 4.484 0 50 DIAA Clc1ccc(-c2cn[nH]c2[C@H]2CCCN(CC3CC3)C2)cc1 19952700 JICTYILWHXDRCW-HNNXBMFYSA-N 315.848 4.320 0 50 DIAA CCCc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)cc2)no1 64984686 OSHQIGPYKKMDQE-KRWDZBQOSA-N 313.401 4.305 0 50 DIAA CC(C)(C)OC(=O)NCc1ccc(OCc2ccccc2)cc1 114180159 KDTDKFNNEQOZJX-UHFFFAOYSA-N 313.397 4.290 0 50 DIAA Cc1[nH]c2ccccc2c(=O)c1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 135691520 FNTCDBLZRDMCFV-VFNWGFHPSA-N 324.468 4.237 0 50 DIAA Cc1cc(-c2csc(NC(=O)[C@@H](C)n3cccc3)n2)c(C)o1 137767229 LMYUDMVATOGKAA-LLVKDONJSA-N 315.398 4.021 0 50 DIAA Cc1cc2cc(C(=O)N(Cc3cccc(O)c3)C3CC3)ccc2o1 216431796 FEFIOPDZHMBDBJ-UHFFFAOYSA-N 321.376 4.252 0 50 DIAA Clc1scc(CN2CCC(c3ccn[nH]3)CC2)c1Cl 225465190 RFEXAYLNIJXAGH-UHFFFAOYSA-N 316.257 4.158 0 50 DIAA O=c1[nH]c([C@@H](F)c2ccc(C(F)(F)F)cc2)nc2ccccc12 225748282 URUSVHWRZCIMOR-ZDUSSCGKSA-N 322.261 4.001 0 50 DIAA CC(C)CCC(=O)N[C@@H](c1cccnc1)c1cc2ccccc2o1 369154879 AFHDPMJLTSTKGO-FQEVSTJZSA-N 322.408 4.470 0 50 DIAA CN1CCC(CN[C@H]2CCCc3c2sc2ccccc32)CC1 482570042 YSSBZQFPHIJQRW-KRWDZBQOSA-N 314.498 4.210 0 50 DIAA CCOC(=O)c1sc(/C=C/c2ccc(C)c(F)c2)nc1C 609449806 IJPRYJYPFFIQSH-BQYQJAHWSA-N 305.374 4.246 0 50 DIAA C[C@H]1CN(C(=O)c2cc(Cl)nc(Cl)c2)Cc2ccccc21 922313395 PKPARCZAJHQFGV-JTQLQIEISA-N 321.207 4.148 0 50 DIAA COc1ccc(-c2cn3cc(C)ccc3n2)cc1Br 373923 ZNFUABFFPMZGHF-UHFFFAOYSA-N 317.186 4.081 0 50 DIAA CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1CO 402172 SDZYXNDHITZMBG-UHFFFAOYSA-N 310.372 4.294 0 50 DIAA Cc1ccccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1 450964 ZAJQCYAOVSESRO-UHFFFAOYSA-N 324.424 4.003 0 50 DIAA Clc1ccc(-c2csc3ncnc(-n4ccnc4)c23)cc1 528976 SSYRECMLVWAZPJ-UHFFFAOYSA-N 312.785 4.197 0 50 DIAA CC[C@H](C)c1ccccc1OCCOCCN1CCC(C)CC1 3003361 YGNWDCHVMDFMMK-SFHVURJKSA-N 319.489 4.327 0 50 DIAA Cc1ccc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2O)cc1 4832761 ZZQKQLJYIHWWRB-NSHDSACASA-N 321.829 4.473 0 50 DIAA COc1cccc2cc(C(=O)N3CCCc4ccccc43)oc12 6746285 KYBIYWGTRCISHO-UHFFFAOYSA-N 307.349 4.034 0 50 DIAA COC(=O)c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3OCC[C@@H]23)cc1 16651065 RNBMFXMGWVLBEV-ZYSHUDEJSA-N 323.392 4.026 0 50 DIAA C[C@H]1[C@@H]2CCCN2CCN1Cc1ccc(-c2ccccc2)cc1 19771287 SQSJKDBFOPDVHW-UWJYYQICSA-N 306.453 4.022 0 50 DIAA CCC[C@H](NC(=O)c1csc(C(C)=O)c1)c1ccccc1 20861742 BHICQTSQGIPNIA-HNNXBMFYSA-N 301.411 4.222 0 50 DIAA Cc1ccc(NC(=O)c2cccc(Oc3ccc(C)nn3)c2)cc1 72437531 ZMYKKCJVMJTKNW-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA CC(C)(C)c1ccc(CCCc2nc([C@@H]3CCOC3)no2)cc1 96131131 NLTWJEOAYBAUGT-OAHLLOKOSA-N 314.429 4.046 0 50 DIAA CN(Cc1cnccn1)Cc1ccc(-c2cccc(Cl)c2)o1 97756349 GNPMFQHYPCIYAA-UHFFFAOYSA-N 313.788 4.022 0 50 DIAA Cc1ccc(C)c(OCCCN(C)Cc2cc(C3CC3)on2)c1 244715905 LEKVOKOYULWOLY-UHFFFAOYSA-N 314.429 4.070 0 50 DIAA Cc1nc(C)c(-c2csc(-c3c(C)nc4sccn34)n2)o1 359324517 SPZNBDWEIKLRKY-UHFFFAOYSA-N 316.411 4.100 0 50 DIAA CCN(C(=O)c1ccccc1CCC(F)(F)F)c1cccnc1 408513700 UAOLOMLKBPGKMV-UHFFFAOYSA-N 322.330 4.243 0 50 DIAA COc1ccc(CN[C@H](CC(C)C)c2cccnc2)cc1F 1506426991 QXYZNOOBSZAOLY-QGZVFWFLSA-N 302.393 4.106 0 50 DIAA Ic1ccc2noc(-c3ccccc3)c2c1 40856 RBHYLYKASMWRRM-UHFFFAOYSA-N 321.117 4.099 0 50 DIAA CCOc1cccc(=O)c2c(C)n(-c3ccc(OC)cc3)c(C)c12 96590 UDGSUJVSNJZSDG-UHFFFAOYSA-N 323.392 4.015 0 50 DIAA biogenic CC(C)Oc1ccc(NC(=O)COc2cccc(Cl)c2)cc1 144457 HSCIDTROIIYZAN-UHFFFAOYSA-N 319.788 4.145 0 50 DIAA Cc1cc(=O)oc2cc(OCc3ccc(F)cc3Cl)ccc12 315663 YXHUBDXFYSEWDT-UHFFFAOYSA-N 318.731 4.473 0 50 DIAA Fc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1 460967 FOIRBPRSTFCJHD-UHFFFAOYSA-N 319.133 4.305 0 50 DIAA in-vitro O=c1nc2ccc(SC(F)(F)F)cc2c(-c2ccccc2)[nH]1 1470800 SDLFKESGCLKCET-UHFFFAOYSA-N 322.311 4.202 0 50 DIAA O=C(CCNc1ccc2c(c1)OCO2)c1ccc2ccccc2c1 2522049 OJPOSRJENOZSKA-UHFFFAOYSA-N 319.360 4.253 0 50 DIAA O=C(CCNc1ccc(F)cc1)c1ccc(Br)cc1 2565429 DOTJVVRVTMPACS-UHFFFAOYSA-N 322.177 4.273 0 50 DIAA Cc1ccc(OCCCCN2CCCC2)c(Br)c1 3002196 FROKCLCUUNWILU-UHFFFAOYSA-N 312.251 4.012 0 50 DIAA CC(C)c1ccc(N[C@H]2CCCN(C(=O)c3ccco3)C2)cc1 11664974 JKPLISIPSJRSOC-KRWDZBQOSA-N 312.413 4.120 0 50 DIAA O=C(c1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(C2CCC2)C1 12707960 LEAPPSAWKDFVQW-CYBMUJFWSA-N 311.347 4.153 0 50 DIAA O=C(O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1 47205679 SIYHDMGYCLAXJE-UHFFFAOYSA-N 311.287 4.392 0 50 DIAA CCCN(Cc1ccccc1OC)C(=O)c1ccc2[nH]ccc2c1 55212111 JGUADICRRXPIQK-UHFFFAOYSA-N 322.408 4.229 0 50 DIAA CO[C@H](Cn1ccnc1-c1ccc(C)s1)c1cccs1 71751203 FTQVJCKTMZMRTH-GFCCVEGCSA-N 304.440 4.369 0 50 DIAA CO[C@H]1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 97551481 CKLJTDXVDAILGM-SFHVURJKSA-N 317.816 4.353 0 50 DIAA COC(=O)c1nc(Cl)ccc1-c1ccc(C(F)(F)F)cc1 98213247 SLIFIVACMYULFH-UHFFFAOYSA-N 315.678 4.207 0 50 DIAA CC(=O)Nc1ccc(CN2CCC[C@@H]2c2ccc(F)cc2)cc1 124073400 DBQNXTRFKXNREF-LJQANCHMSA-N 312.388 4.121 0 50 DIAA O=C(/C=C/c1c(Cl)cccc1Cl)NCCc1ccccc1 147095 OOOULFLLOLBCAZ-MDZDMXLPSA-N 320.219 4.366 0 50 DIAA CCc1c(C)nc2sc(C(=O)c3cccs3)c(N)c2c1C 188447 CGWAWZSCZFFQJQ-UHFFFAOYSA-N 316.451 4.350 0 50 DIAA Brc1ccc(-c2cn3nc(C4CC4)sc3n2)cc1 5182412 ICBMGMNVGMWNOD-UHFFFAOYSA-N 320.215 4.098 0 50 DIAA COc1cccc(-c2noc([C@@H](C)Oc3ccc(C)cc3)n2)c1 6697170 DHYNYMMXJMLMON-CYBMUJFWSA-N 310.353 4.194 0 50 DIAA COc1ccc(C)cc1NC(=O)N1CCC[C@@H]1c1cccs1 15837684 SPANQFQHOYJHML-CQSZACIVSA-N 316.426 4.434 0 50 DIAA FC(F)(F)[C@H]1CCC[C@H](Nc2cccc(-c3nnc[nH]3)c2)C1 128761094 ODDSMVITLMKVER-AAEUAGOBSA-N 310.323 4.005 0 50 DIAA O=C(Nc1cc(CC2CCCCC2)n[nH]1)c1ccoc1Cl 192915062 WNBLDXPUOGANNN-UHFFFAOYSA-N 307.781 4.031 0 50 DIAA CC(C)=C[C@@H]1[C@@H](C(=O)N[C@@H](C)c2ccc3c(c2)CCO3)C1(C)C 229725973 FHQPLJZUZCSGSW-XCRHUMRWSA-N 313.441 4.037 0 50 DIAA Cc1nc(S[C@H](C(=O)N[C@H]2CCCC[C@H]2C)C(C)C)oc1C 240278362 DQRDZYSCMZZZDQ-UGFHNGPFSA-N 324.490 4.103 0 50 DIAA C[C@H]1CC[C@@H](C)N1C(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 241965695 UVAUKVWTZQXGJM-DNIRFERGSA-N 312.240 4.496 0 50 DIAA Cc1nc(C(=O)N2CCCCC[C@@H]2c2cccc(F)c2)cs1 952985564 CHFDFSNAFBDYIJ-MRXNPFEDSA-N 318.417 4.348 0 50 DIAA Cc1ccccc1-c1ccc(-c2nccn2[C@H]2CCN(C)C2)cc1 1857728591 IMIOCENGHLVUDA-IBGZPJMESA-N 317.436 4.402 0 50 DIAA CCc1cccc(CC)c1NC(=O)Nc1ccc2c(c1)OCO2 621371 RKGMOPRBCCGJLM-UHFFFAOYSA-N 312.369 4.184 0 50 DIAA CCOC(=O)N[C@H](c1cccc(Cl)c1)[C@H]1CCCCCC1=O 1394520 VTSQWOUUCINPRV-GOEBONIOSA-N 323.820 4.277 0 50 DIAA CCOc1cccc(C(=O)Nc2nc(C(C)(C)C)cs2)c1 13330679 RJZIVMFVGOGQLW-UHFFFAOYSA-N 304.415 4.092 0 50 DIAA Cc1nc(-c2cccnc2)sc1C(=O)N[C@H](C)c1ccccc1 16649375 YLVPAFYHDTXEHY-GFCCVEGCSA-N 323.421 4.005 0 50 DIAA O=P1([C@H](Nc2ccccc2)c2ccccc2)OCCCO1 22014807 BMXNWGMYEHSSMW-INIZCTEOSA-N 303.298 4.427 0 50 DIAA COc1ccc(CCC(=O)N2CCC[C@@H]2c2ccc(C)cc2)cc1 36620341 MDOGLEZBQQXQCL-HXUWFJFHSA-N 323.436 4.300 0 50 DIAA CCc1cc(-c2ccc(OC)c3ncccc23)ccc1NC(C)=O 65461127 AWIZBZHOAAUTIP-UHFFFAOYSA-N 320.392 4.431 0 50 DIAA O=C(O)C1(C(O)(c2ccccc2)c2ccccc2)CCCCCC1 71767389 MOAVXVJLVOAZLX-UHFFFAOYSA-N 324.420 4.348 0 50 DIAA O=C(Nc1ncc(-c2ccccc2)o1)OC(Cl)(Cl)Cl 97743326 CXRCIQYWEPSIRA-UHFFFAOYSA-N 321.547 4.218 0 50 DIAA CC(C)C(=O)/C(=C/c1ccc(F)cc1)C(=O)Nc1ccccc1 144686952 KBANEMVRSQMCOI-ATVHPVEESA-N 311.356 4.073 0 50 DIAA CC(C)Cc1nc(-c2cc3ccccc3o2)sc1C(=O)O 158038930 QBOOEKLERQRNDG-UHFFFAOYSA-N 301.367 4.453 0 50 DIAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCSCC1 253416947 WJHHLNKZGXHUQC-UHFFFAOYSA-N 323.767 4.441 0 50 DIAA Cc1cc(N[C@H](C)c2ccccc2F)ccc1C(=O)N(C)C 419752513 MHFPEPOLWOSHAA-CYBMUJFWSA-N 300.377 4.009 0 50 DIAA COc1ccc(O)c(-c2nc(-c3ccccc3)nc3c2CCC3)c1 1772707400 ZIILBRKIJURYQY-UHFFFAOYSA-N 318.376 4.014 0 50 DIAA Fc1c(Cl)ccc(C(F)F)c1I 1848351630 KOYHKLWPTJSKLM-UHFFFAOYSA-N 306.452 4.021 0 50 DIAA O=C(c1c(F)cccc1C1CC1)N1CC(Cc2cccs2)C1 1875321918 AVAGBKCOVPJAGW-UHFFFAOYSA-N 315.413 4.079 0 50 DIAA CC[C@@H](NC[C@@H](CO)Cc1ccccc1C)c1ccccc1F 2325727905 KUXQWCSEGBXBMY-OXJNMPFZSA-N 315.432 4.026 0 50 DIAA Clc1cnccc1-c1noc([C@@H]2C[C@]23CCc2ccccc23)n1 2325762170 JCRHYPQMMOPAEG-KSSFIOAISA-N 323.783 4.157 0 50 DIAA CCNc1ccc(C)cc1C(=O)N1CC=CCC2(CCCC2)C1 2325817726 PXCWBIIUSDUUTR-UHFFFAOYSA-N 312.457 4.389 0 50 DIAA CN(C)c1cccc(NC(=O)Cc2cccc3ccccc23)c1 36062 XHRZJKOZALFQKM-UHFFFAOYSA-N 304.393 4.087 0 50 DIAA O=C(c1cn(CCOc2ccccc2)c2ccccc12)C1CC1 578882 JWRITIWQTWZZFC-UHFFFAOYSA-N 305.377 4.313 0 50 DIAA COc1c(Cl)cc(Cl)cc1CNCc1ccc(F)cc1 4657677 KAMHGJPKIYTCRF-UHFFFAOYSA-N 314.187 4.431 0 50 DIAA CC[C@H](C)C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 4840908 CPYDRYJSKNQKRB-ZDUSSCGKSA-N 321.380 4.388 0 50 DIAA CC[C@@H](C)n1nccc1NC(=O)c1cc2cc(C)ccc2nc1C 55100105 MFASDISFLCMKJR-CYBMUJFWSA-N 322.412 4.271 0 50 DIAA COC(=O)c1cc(F)cc(-c2ccccc2OC(F)(F)F)c1 97757132 MWJZWBCIGGLXNQ-UHFFFAOYSA-N 314.234 4.178 0 50 DIAA Cc1ccccc1[C@H](C)CC(=O)N(Cc1ccncc1)C1CC1 116178958 PGQDEEMNLUTYDM-MRXNPFEDSA-N 308.425 4.075 0 50 DIAA CC(C)c1ncc(C(=O)N[C@H]2CCCc3sccc32)s1 160008043 XXQMFBIPDUAWML-NSHDSACASA-N 306.456 4.135 0 50 DIAA C[Si](C)(C)CCOCO[C@@H]1C=C(Br)CCC1 169831743 GOSYILGWVIGRTQ-LBPRGKRZSA-N 307.304 4.147 0 50 DIAA Cc1cccc2c1CCCN2C(=O)c1cccc(-n2cccc2)c1 603850267 FAMIQYRLLZTZTK-UHFFFAOYSA-N 316.404 4.379 0 50 DIAA C[C@]1(C(=O)Nc2ccc(O)cc2Cl)CCCc2ccccc21 616942245 WEOJEEBZTQEQIV-SFHVURJKSA-N 315.800 4.278 0 50 DIAA CN(C)Cc1ccc(C(=O)Oc2ccc(C(C)(C)C)cc2)cc1 60956 ZCQASUAIDSPMGY-UHFFFAOYSA-N 311.425 4.265 0 50 DIAA COc1ccc(-c2csc(NCc3ccco3)n2)cc1OC 190327 KYPSOFNVZMLBSC-UHFFFAOYSA-N 316.382 4.032 0 50 DIAA COc1cc([C@H]2CC(=O)c3c(ccc4ccccc34)N2)ccc1O 276249 UTDMCLGHIYITIH-MRXNPFEDSA-N 319.360 4.294 0 50 DIAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccco2)c2ccccc2)cc1 477772 PGUPRKVOKIJIOV-LJQANCHMSA-N 320.344 4.369 0 50 DIAA CCOc1ccc([C@@H](O)c2nc3ccccc3n2C(C)C)cc1 1221240 IIXFEYSWDBQLCV-GOSISDBHSA-N 310.397 4.098 0 50 DIAA Cc1ccc(C)c([C@@H](C)NC(=O)[C@@]2(C)CC2(Cl)Cl)c1 2091133 UNELUNYSIQBTMF-BXUZGUMPSA-N 300.229 4.065 0 50 DIAA COc1ccccc1OCCOc1cccc(Cl)c1Cl 2991338 AIKXNPYRONKVAW-UHFFFAOYSA-N 313.180 4.460 0 50 DIAA CCc1cccc2c([C@H](CC(=O)c3ccccc3)C(=O)O)c[nH]c12 3135178 SLRXORCPPZDEIL-INIZCTEOSA-N 321.376 4.172 0 50 DIAA COc1cccc(NC(=O)/C=C/c2cccc(OC)c2Cl)c1 4542752 DFQIZUBKIDSIJH-MDZDMXLPSA-N 317.772 4.009 0 50 DIAA O=C(CCc1ccccc1)N[C@@H]1CCCC[C@@H]1Cc1ccco1 5073873 VOQVDQFARQUJTM-IEBWSBKVSA-N 311.425 4.130 0 50 DIAA Cc1cc(C(F)F)nc2sc(C(=O)c3ccccc3)c(N)c12 12649633 YBSXZJPFFLUEGY-UHFFFAOYSA-N 318.348 4.356 0 50 DIAA COc1cccc([C@H]2CCCN2Cc2ccc(-c3cc[nH]n3)o2)c1 72458432 OXXPLWMRLFTGDL-GOSISDBHSA-N 323.396 4.015 0 50 DIAA Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c(O)c1 100637404 JCGZQMVVCZISGZ-UHFFFAOYSA-N 310.393 4.454 0 50 DIAA O=C1CCC=C(O)[C@@H]1[C@@H]1c2ccccc2Oc2ccc(F)cc21 100671663 HYRDQLSRNDNBML-MOPGFXCFSA-N 310.324 4.484 0 50 DIAA C/C(O)=C/[C@]1(C)Oc2ccccc2[C@@H]2CC(c3ccco3)=NN21 102278022 SCJOTLHZVRYEBY-KUFHYKGKSA-N 310.353 4.001 0 50 DIAA CCN(C(=O)c1ccc(-c2ccccc2F)o1)c1ccncc1 117663213 FKENFUJRPPFOBD-UHFFFAOYSA-N 310.328 4.147 0 50 DIAA FC(F)(F)[C@H]1CCC[C@@H](Nc2cccc(-c3nnc[nH]3)c2)C1 128760827 ODDSMVITLMKVER-WCQYABFASA-N 310.323 4.005 0 50 DIAA C[C@@H](c1ccco1)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1 241588267 PBLIJGIWJAGNAC-BLLLJJGKSA-N 323.339 4.016 0 50 DIAA O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc2ccccc2s1 263476308 FKTRJDTYJFZTLX-KCXAZCMYSA-N 315.438 4.119 0 50 DIAA Cc1ccccc1-c1noc(-c2c(N)sc3c2CCCC3)n1 314480756 NQEINRXDXDIETJ-UHFFFAOYSA-N 311.410 4.235 0 50 DIAA COc1ccc(F)cc1-c1cccc(C(=O)N2CCCCC2)c1 426538441 OJZSCSMZYKEBBT-UHFFFAOYSA-N 313.372 4.127 0 50 DIAA C/C(=C\c1cccnc1)C(=O)Oc1ccc(OC2CCC2)cc1 851352079 VIMZCYIZTHCQSV-WYMLVPIESA-N 309.365 4.022 0 50 DIAA CCC(=O)Nc1ccc(NC(=O)c2ccc(F)c(C)c2)c(C)c1 952962586 FXXLYBWWGNFMCA-UHFFFAOYSA-N 314.360 4.043 0 50 DIAA COc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1C 102907 WZGQRRRNSTVQLS-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA O=C(Nc1ccc(Br)cc1)[C@H]1C[C@H]1c1ccccc1 409453 YACIYJIPBQGVRP-GJZGRUSLSA-N 316.198 4.191 0 50 DIAA Cc1ccccc1NCC(=O)c1ccc(Br)cc1 448563 GBEWQLSLKACAHE-UHFFFAOYSA-N 304.187 4.052 0 50 DIAA CCCCOc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1 1690208 VJFNMPCCIPJOHB-UHFFFAOYSA-N 320.776 4.356 0 50 DIAA COC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc12 2755255 HIWVOOBAWBCWOO-UHFFFAOYSA-N 321.376 4.476 0 50 DIAA Cc1c(NC(=O)C(C)(C)C)cccc1-c1nc2ncccc2o1 4841124 CBGUEIJMMOSHJF-UHFFFAOYSA-N 309.369 4.183 0 50 DIAA Cc1ccc(Cl)cc1N(C)C(=O)c1noc2c1CCCCC2 7000067 IAUDYPWWYMYZNL-UHFFFAOYSA-N 318.804 4.182 0 50 DIAA CCOc1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1 9111138 DKXNIQWVWVPMDZ-FMIVXFBMSA-N 324.405 4.347 0 50 DIAA Cc1ccc(-c2n[nH]cc2CN[C@H]2CCc3ccccc32)cc1C 12305720 RHCOOUJWKITOMY-FQEVSTJZSA-N 317.436 4.471 0 50 DIAA Cc1nc2ccccc2n1CCCOc1ccc(Cl)cc1 13018323 QBDLJZRBFRPHOO-UHFFFAOYSA-N 300.789 4.467 0 50 DIAA Nc1cc(Cl)c(Br)c(Cl)c1Br 15444567 PVBANICCLVRNTM-UHFFFAOYSA-N 319.811 4.101 0 50 DIAA COc1ccc(Oc2cc(CN[C@@H](C)c3ccoc3)ccn2)cc1 178198256 PCENIBCYZINPDJ-AWEZNQCLSA-N 324.380 4.326 0 50 DIAA CC(C)c1cc(C(=O)N2CCC[C@]2(C)Cc2ccccc2)no1 184028785 YMZYVPOUIURERI-LJQANCHMSA-N 312.413 4.035 0 50 DIAA CC(C)c1nc(-c2noc(/C=C/C3(C)CCOCC3)n2)cs1 888102002 XBYCQWMGASFCKB-SNAWJCMRSA-N 319.430 4.146 0 50 DIAA CC[C@@]12C[C@H]1CN(C(=O)c1cccc(-c3ccc(OC)cc3)c1)C2 1772808625 WIYOGCZQFIHUSI-RXVVDRJESA-N 321.420 4.234 0 50 DIAA c1ccc2c(c1)oc1c(-c3nccn3[C@H]3CCOC3)cccc12 1857671010 KUOZBZFCOOVFNU-ZDUSSCGKSA-N 304.349 4.411 0 50 DIAA O=C(CCCc1ccccc1)Nc1ccc(Br)cc1 198204 PFYALFMAGZUDDX-UHFFFAOYSA-N 318.214 4.411 0 50 DIAA COc1cc(CNCc2ccc3ccccc3c2)cc(OC)c1 293158 XOICFBQAGDWYDL-UHFFFAOYSA-N 307.393 4.147 0 50 DIAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1C 4310102 COACRQINCMLJOU-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA Clc1ccccc1-c1nn2c(-c3cccs3)nnc2s1 4939159 RGBRHUCDTYGPOR-UHFFFAOYSA-N 318.814 4.235 0 50 DIAA COc1cccc(-c2noc(-c3cc(F)c(F)cc3Cl)n2)c1 6702817 ZLWXROZPQOYWMI-UHFFFAOYSA-N 322.698 4.344 0 50 DIAA CCOc1cc(C(=O)O)ccc1OCc1ccc(F)cc1Cl 34927118 BXCIJVXPFHZBEZ-UHFFFAOYSA-N 324.735 4.155 0 50 DIAA Cn1ccnc1CNC1(c2ccc(C(C)(C)C)cc2)CCCC1 170052919 KNSNAVCEGATDAM-UHFFFAOYSA-N 311.473 4.277 0 50 DIAA CN(CCCOc1ccc(F)cc1)[C@@H](c1ccccn1)C1CC1 1506414358 YHSRQWRVCMVTJL-LJQANCHMSA-N 314.404 4.073 0 50 DIAA CC[C@H](NC[C@H](CO)Cc1ccccc1C)c1ccccc1F 2325727907 KUXQWCSEGBXBMY-UZLBHIALSA-N 315.432 4.026 0 50 DIAA O=C(/C=C/c1cccnc1)O[C@H]1C[C@@H](c2cccc(Cl)c2)C1 2325735993 WEHFISLXXDIDON-GSAWGLCHSA-N 313.784 4.238 0 50 DIAA Cc1cc(Br)ccc1NC(=O)[C@H](C)c1ccccc1 465199 GWBPMBPTSBUGLL-GFCCVEGCSA-N 318.214 4.500 0 50 DIAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1 1066932 MKFNNFDTSVYVJV-AWEZNQCLSA-N 314.454 4.180 0 50 DIAA COc1cc(NC(=O)c2cccc3ccccc23)cc(OC)c1 3093785 AWOHNYACIVSIEL-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA O=C(CCc1ccccc1)Nc1ccc(CN2CCCCC2)cc1 4748780 NMGQTQLIZQZMCY-UHFFFAOYSA-N 322.452 4.244 0 50 DIAA O=C(C1CCC1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 12281776 YGWPPWKABMBQFI-UHFFFAOYSA-N 313.441 4.157 0 50 DIAA O=C(C[C@@H](c1ccccc1)c1ccccc1Cl)N1CCCC1 12711206 FBPCWEBHJXDLJA-KRWDZBQOSA-N 313.828 4.484 0 50 DIAA CCSc1ccccc1NC(=O)c1ccc(OC)cc1OC 55704097 SROKPKUCFNVUCR-UHFFFAOYSA-N 317.410 4.068 0 50 DIAA Cc1ccc2[nH]c(C(=O)N3CCC[C@H]3c3cc(C)no3)c(C)c2c1 67935192 XZUSKMJQRWJIPN-INIZCTEOSA-N 323.396 4.058 0 50 DIAA Cn1c(CN2CCCC[C@H]2c2ccccn2)cc2cc(F)ccc21 72144317 AKNBBGXHCILCJG-FQEVSTJZSA-N 323.415 4.440 0 50 DIAA Cc1ccc([C@@H](C)NC(=O)c2c[nH]nc2-c2ccccc2F)cc1 445687908 AEKSEYCRFJGNAW-CYBMUJFWSA-N 323.371 4.015 0 50 DIAA c1ccc(C[C@H]2CCN2Cc2nnc(-c3ccccc3)s2)cc1 464682470 SAEWICRWXVCXCC-QGZVFWFLSA-N 321.449 4.022 0 50 DIAA Cc1ccncc1[C@H]1CCN(c2nc3ccccc3cc2C)C1 2325751993 MFPFBUTZEHVLSK-KRWDZBQOSA-N 303.409 4.241 0 50 DIAA Cc1cc(C)cc(NC(=O)COc2ccc(Cl)cc2C)c1 35661 CZYYHQLWZCZURS-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA c1ccc(-c2cc(-c3ccccn3)nnc2-c2ccccn2)cc1 187673 ZKOWJZPJMJVMFI-UHFFFAOYSA-N 310.360 4.268 0 50 DIAA CCn1c(Sc2ccc(N)cc2Cl)nc2ccccc21 614359 FDLVLPJOYWAMMU-UHFFFAOYSA-N 303.818 4.443 0 50 DIAA CCCC[C@@H](CC)C(=O)Nc1nnc(CC2CCCC2)s1 2105510 IXXPZWRDAWWPQF-CYBMUJFWSA-N 309.479 4.426 0 50 DIAA O=C(Nc1ccc(Br)cc1)c1ccccc1Cl 4010649 KQUDDBZEDXTSPT-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA in-vitro Cc1ccccc1O[P@@]1(=O)OC(=O)c2cc(Cl)ccc2O1 5422673 LXBHFHPVMTVILI-OAQYLSRUSA-N 324.656 4.385 0 50 DIAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O 17313085 AZQAIRJYCUWZPD-OUUBHVDSSA-N 300.442 4.302 0 50 DIAA O=C(Nc1ccc(F)cc1F)N1CCC[C@H]1c1ccc(F)cc1 36621114 BYGPJOGHIYXQEZ-INIZCTEOSA-N 320.314 4.473 0 50 DIAA CC[C@H]1CN(Cc2cccc3c(C)c(C)[nH]c23)CCN1C(C)C 72167792 YKUOCGBJIDRBKJ-SFHVURJKSA-N 313.489 4.089 0 50 DIAA O[C@@H](CC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 170600504 BJUQZWSBPZOEGF-SOZFHFLDSA-N 314.425 4.098 0 50 DIAA CC[C@H](C)Oc1cccc(N[C@@H](c2cccnc2)c2ncc[nH]2)c1 280239262 VXVTVKPWBKVZPU-KSSFIOAISA-N 322.412 4.184 0 50 DIAA Brc1ccc(CC2(NCc3ccccc3)CC2)cc1 408525890 GFENSLJXDWXVJE-UHFFFAOYSA-N 316.242 4.314 0 50 DIAA C[C@H](c1ccc(-c2c[nH]nc2-c2ccncc2)cc1)N1CCCC1 426412989 PGRLUKGZJXRXDW-OAHLLOKOSA-N 318.424 4.296 0 50 DIAA O=C(c1cn(CCCCCF)c2ccccc12)N1CCCC1 575440643 AJOAHRJLOXOZKX-UHFFFAOYSA-N 302.393 4.017 0 50 DIAA in-vitro CCCO[C@@H]1CCCN(Cc2ccc(F)c(C(F)(F)F)c2)C1 1529100020 MMSORIWZIBPIPB-CYBMUJFWSA-N 319.342 4.236 0 50 DIAA O=C(O)c1ccc([C@@H](c2c[nH]c3ccccc23)N2CCCC2)cc1 1775970473 CKNXKOHKFUUSLK-IBGZPJMESA-N 320.392 4.051 0 50 DIAA CC(C)C[C@@H]1C[C@H]1NC(=O)c1cc(Cl)cc2ccncc12 2325854990 CKEOOBVUVKVNJQ-MLGOLLRUSA-N 302.805 4.053 0 50 DIAA C[C@H]1c2ccccc2C[C@H]1Nc1nc2ccccc2n2cncc12 2325855212 MQVHTZBODGXOLC-SUMWQHHRSA-N 314.392 4.023 0 50 DIAA O=C(Cc1ccc(Cl)cc1)Nc1nc2ccccc2s1 97465 GWUVFYUAKFHSNW-UHFFFAOYSA-N 302.786 4.131 0 50 DIAA CC(C)c1ccc(OC[C@H](C)NC(=O)c2cccs2)cc1 101712 KPZXOCOMNCZKIA-ZDUSSCGKSA-N 303.427 4.069 0 50 DIAA Cc1cc(C(F)(F)F)n2nc(-c3ccc(Cl)cc3)cc2n1 208560 GGUIKWCBLAVDRG-UHFFFAOYSA-N 311.694 4.377 0 50 DIAA biogenic O=c1cc(Nc2ccc(Br)cc2)c2ccccc2o1 313387 WXGGBNXQMIQYRW-UHFFFAOYSA-N 316.154 4.299 0 50 DIAA CC(C)(C)CC(C)(C)NC(=O)CSc1nc2ccccc2o1 2326878 KTPJCOZKVMXEGK-UHFFFAOYSA-N 320.458 4.251 0 50 DIAA CC(=O)Nc1cccc(-c2csc(NCc3ccccc3)n2)c1 2859345 PTKAKRILMVGMNC-UHFFFAOYSA-N 323.421 4.381 0 50 DIAA COc1cccc(NC(=O)Nc2ccccc2Br)c1 3159285 XBNGHBSGKPMKTD-UHFFFAOYSA-N 321.174 4.102 0 50 DIAA Cc1occc1-c1nc(-c2cccc(Br)c2)no1 6697486 ZDHLOHAERFFBLZ-UHFFFAOYSA-N 305.131 4.068 0 50 DIAA COc1cccc(CCNCc2ccccc2C(F)(F)F)c1 23634420 RZWTWRFUFSVJEW-UHFFFAOYSA-N 309.331 4.046 0 50 DIAA COc1ccc2cc(NC(=O)[C@@H](C)c3ccsc3)ccc2n1 119431209 FUWSVXZQJATSIK-NSHDSACASA-N 312.394 4.047 0 50 DIAA Cc1cc(CNCc2ccc(Sc3ccccc3)cc2)no1 170053095 MXJWBUYRNWCBKD-UHFFFAOYSA-N 310.422 4.424 0 50 DIAA Clc1ccc(OCc2nc([C@@H]3CCCOC3)cs2)cc1 183879532 UMNWBFFDZRYYQU-LLVKDONJSA-N 309.818 4.270 0 50 DIAA Cc1cccc(C)c1[C@@H](C)NC(=O)c1cnc(O)c2ccccc12 241439971 NNXQNFVPHWVLMV-CQSZACIVSA-N 320.392 4.048 0 50 DIAA COc1cc(-c2ccc(C3CC3)cc2F)c(OC)cc1C(=O)O 2325829527 LQRRYUUTPDSGTJ-UHFFFAOYSA-N 316.328 4.086 0 50 DIAA C[C@H]1CCc2sc3ncnc(N4CCCCCC4)c3c2C1 305261 KBQSQBAVMXDLRI-LBPRGKRZSA-N 301.459 4.197 0 50 DIAA COc1ccc(NC(=O)c2cccc3ccccc23)c(OC)c1 1096650 QILWODKAEDVPHA-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA Cc1cc(C(=O)Nc2ccccc2C(=O)c2ccccc2)c(C)o1 2763788 SQPGBYPJBOHHTI-UHFFFAOYSA-N 319.360 4.380 0 50 DIAA C[C@@H]1CCC[C@@H](N2CCC(N(C)Cc3ccccc3)CC2)C1 4745608 TYZDDRFEDHYQMD-YLJYHZDGSA-N 300.490 4.162 0 50 DIAA CCCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 15659728 DGXCMFSZSZHVFJ-UHFFFAOYSA-N 310.397 4.294 0 50 DIAA Cn1cc(-c2nc3ccccc3[nH]2)c(-c2cccc(Cl)c2)n1 72430335 GTOVKFOESKJDEU-UHFFFAOYSA-N 308.772 4.284 0 50 DIAA Cc1ncc(C(=O)N2CCCC[C@H]2CCc2ccccc2)s1 91745291 VSQAJRZWPWNFSO-INIZCTEOSA-N 314.454 4.079 0 50 DIAA C[C@]1(O)CCCN(CC(c2ccccc2)c2ccccc2)CC1 216452278 HLDHIEWVPFJNON-NRFANRHFSA-N 309.453 4.055 0 50 DIAA Cc1ccc([C@H]2CCC[C@H]2N(C)C(=O)c2cc(C3CC3)on2)cc1 239761311 CJLSHOJEDPDYRJ-SJLPKXTDSA-N 324.424 4.269 0 50 DIAA c1ccc2c(c1)OCCCN2Cc1csc(-c2ccoc2)n1 252550324 SIQUMMMUSYIYTJ-UHFFFAOYSA-N 312.394 4.192 0 50 DIAA Cn1cc(CNc2cccc(C3CCC3)c2)c(Br)n1 712432246 DDFRHIXWLFJJSU-UHFFFAOYSA-N 320.234 4.062 0 50 DIAA CC[C@@H](NC[C@@H](O)c1cccc(Cl)c1)c1ccccc1OC 743259636 IBXDMEQFIWAOAZ-IAGOWNOFSA-N 319.832 4.123 0 50 DIAA Cc1c(Cl)cc(F)c(NC(=O)C2SCCCS2)c1F 841163812 MAVGQPWRVKLVKG-UHFFFAOYSA-N 323.817 4.061 0 50 DIAA COc1cccc2ccc(NCCCn3ccnc3C(C)C)nc12 1529188752 BNRYMMXSNKLGDG-UHFFFAOYSA-N 324.428 4.066 0 50 DIAA O=C(Nc1ccc2cncc(F)c2c1)c1ccccc1OC1CC1 2325854661 OPSVLWCYFTXLDL-UHFFFAOYSA-N 322.339 4.167 0 50 DIAA COc1ccccc1/C=C/C(=O)N1CCC[C@@H](c2ccccc2)C1 177798 SVFPOOZIQQKCKN-JKIKYLSZSA-N 321.420 4.115 0 50 DIAA O=S(=O)(Nc1cccc2ccccc12)c1ccc(Cl)cc1 242881 QUDIMOJJCXWWTJ-UHFFFAOYSA-N 317.797 4.294 0 50 DIAA O=C1C[C@@H](c2ccc3c(c2)OCO3)Nc2ccc3ccccc3c21 276253 OXOOBUZIALJKHK-INIZCTEOSA-N 317.344 4.308 0 50 DIAA O=C(Nc1cccnc1)c1sc2cc(F)ccc2c1Cl 342463 IFUGFCGWLOMYBJ-UHFFFAOYSA-N 306.749 4.341 0 50 DIAA Cc1cc(NC(=O)/C=C/c2ccc(F)cc2)c2ccccc2n1 475752 LKZYVBMOTVMMKF-DHZHZOJOSA-N 306.340 4.334 0 50 DIAA O=C(Nc1cccc(Cl)c1)C1(c2ccccc2)CCOCC1 541021 PGRCIXORXJPRIW-UHFFFAOYSA-N 315.800 4.027 0 50 DIAA CCN(CC)[C@@H]1C(O)=Nc2ccc(C)cc2[C@@H]1c1ccccc1 1294314 OEGOERCGICFUBB-OALUTQOASA-N 308.425 4.439 0 50 DIAA Cc1c2c(nn1-c1ccccc1F)C[C@H](c1ccccc1)CC2=O 1421732 MEIKDGFDAOKECE-HNNXBMFYSA-N 320.367 4.233 0 50 DIAA FC(F)(F)c1ccc(CNC(=S)Nc2ccccc2)cc1 5338396 MWSJUCRBEATBJT-UHFFFAOYSA-N 310.344 4.192 0 50 DIAA CSc1ccccc1C(=O)[C@H]1CCCN(CC=C(C)C)C1 12593655 GXRVLDPMNOIEEA-HNNXBMFYSA-N 303.471 4.269 0 50 DIAA CCC[C@@H](NC(=O)c1cc(C)on1)C12CC3CC(CC(C3)C1)C2 13330758 NCNUSPROLXGFRE-MUGCCGGLSA-N 316.445 4.098 0 50 DIAA Cc1cc(Cl)c2oc(C(=O)NCCc3ccco3)c(C)c2c1 14952735 SHOUODBFGIQAHM-UHFFFAOYSA-N 317.772 4.269 0 50 DIAA C[C@H](c1ccccc1)N1CNc2sc3ccccc3c(=O)c2C1 22078662 BRINGAAKTCGLNB-CYBMUJFWSA-N 322.433 4.208 0 50 DIAA CC[C@H](C)n1nccc1NC(=O)c1cc2cc(C)ccc2nc1C 55100107 MFASDISFLCMKJR-ZDUSSCGKSA-N 322.412 4.271 0 50 DIAA Cc1cccc(-c2ncc(CNCCCc3ccccc3)cn2)c1 55271000 IVQLDBPPWZAJKM-UHFFFAOYSA-N 317.436 4.174 0 50 DIAA CC[C@H](C)N(Cc1ccncc1)C(=O)CCc1ccccc1C 55392777 SXORYMPSDSROSE-KRWDZBQOSA-N 310.441 4.150 0 50 DIAA c1ccc(CO[C@H]2CCCN(Cc3cc4ccccc4o3)C2)nc1 72146580 SPPTXLODRYQZNH-SFHVURJKSA-N 322.408 4.009 0 50 DIAA Cc1nccn1-c1ccc(NC(=O)N[C@@H](C)C2=CCCCC2)cc1 96162009 MTKJZVQTVIUYSO-AWEZNQCLSA-N 324.428 4.191 0 50 DIAA COc1ccc(-c2cccc(-c3nnc(C)o3)c2)cc1Cl 96179802 ZNJQJOXSLTYVKA-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA Cc1c(C(=O)Nc2cccc(F)c2)cccc1-c1ccccn1 131916076 ZVKANZMTFIUJHH-UHFFFAOYSA-N 306.340 4.448 0 50 DIAA CCn1ccnc1[C@H]1CCCCN1C(=O)c1coc2ccccc12 242302359 YRTDKYXIJWNMJI-MRXNPFEDSA-N 323.396 4.017 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257359185 YWYQTGBBEZQBGO-VLWKOFFBSA-N 320.517 4.387 0 50 DIAA CCc1c(C(=O)Nc2nnc(C(C)(C)C)s2)csc1C 2325840448 ARBTXWZYZZNKDT-UHFFFAOYSA-N 309.460 4.020 0 50 DIAA COc1ccc(S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 44633 WTWXIOPOGRTSCU-UHFFFAOYSA-N 324.401 4.195 0 50 DIAA C[C@H]1C[C@H](NC(=O)c2ccccc2Br)CC(C)(C)C1 224418 KBONKRUNHZUBQR-RYUDHWBXSA-N 324.262 4.394 0 50 DIAA Cc1ccc(-c2noc(-c3cccc(Br)c3)n2)cc1 341471 VDGVROBTLVKHHX-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA CSc1cccc(NC(=O)COc2c(C)cccc2C)c1 361037 CEESYLFRAUMEQR-UHFFFAOYSA-N 301.411 4.043 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cn1 447962 VKVZBCIBFSYCQY-UHFFFAOYSA-N 315.682 4.398 0 50 DIAA CCOc1cc(C=O)cc(Cl)c1OCc1ccccc1F 453621 GPUBJCFAQYWLHM-UHFFFAOYSA-N 308.736 4.269 0 50 DIAA O=C(COc1cccc(Cl)c1)Nc1ccc(F)c(Cl)c1 458771 PMTQLEQFAZBCHJ-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA CCCCc1cc(=O)oc2cc(O[C@@H]3CCCCC3=O)ccc12 2242076 ZKTMHOOXYNEGPG-QGZVFWFLSA-N 314.381 4.026 0 50 DIAA Cc1ccc(NC(=O)CCc2ccc(C)o2)c(Br)c1 4484419 UBZVNXILWWDCGM-UHFFFAOYSA-N 322.202 4.230 0 50 DIAA CC12CC3(C)CC(C)(C1)CC(C(=O)NCc1ccccn1)(C2)C3 5041417 AHPNZAHPLYNADQ-UHFFFAOYSA-N 312.457 4.085 0 50 DIAA c1ccc([C@@H]2CN(Cc3ccco3)Cc3ccccc3O2)cc1 12129763 VPICOFPPACBFLP-FQEVSTJZSA-N 305.377 4.416 0 50 DIAA COc1cccc([C@H](C)NC(=O)c2c(Cl)cccc2Cl)c1 12383779 RCJKLSFMETULAY-JTQLQIEISA-N 324.207 4.493 0 50 DIAA COc1ccc(-c2nc(CN3CCCC[C@H]3C)c(C)o2)c(F)c1 19111066 LVHPSMPBWGAMAQ-GFCCVEGCSA-N 318.392 4.172 0 50 DIAA c1coc(-c2ccccc2-c2nccn2CCCn2ccnc2)c1 67786879 CDZZPWBKXQAKSQ-UHFFFAOYSA-N 318.380 4.097 0 50 DIAA Cc1ccc([C@@H]2CCC[C@H]2N(C)C(=O)c2cc(C3CC3)on2)cc1 239761309 CJLSHOJEDPDYRJ-FUHWJXTLSA-N 324.424 4.269 0 50 DIAA C[C@H](CC(=O)N1CC(C)(C)[C@H]1c1ccncc1)c1ccccc1 293888016 KZYXYOGPXLXPMC-DNVCBOLYSA-N 308.425 4.185 0 50 DIAA CN(C)C(=O)c1sc(Cc2ccccc2)nc1-c1ccccc1 2325821569 ZFMDFWNQKIUYEX-UHFFFAOYSA-N 322.433 4.103 0 50 DIAA c1ccc(N2CCN(c3ccccc3)C2c2cccnc2)cc1 75804 YTRGFPQXRJJRJV-UHFFFAOYSA-N 301.393 4.107 0 50 DIAA Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)cc1C 218065 XVRQCEJKLBEHQH-UHFFFAOYSA-N 316.404 4.411 0 50 DIAA C[C@H]1CCc2cc(F)ccc2N1C(=O)/C=C/c1cccs1 375522 MUSDVLUQTAVHHL-CRALRDPISA-N 301.386 4.268 0 50 DIAA Fc1ccc(-c2nc(-c3cccc(Br)c3)no2)cc1 6701666 ZNWXPEFFTNPUND-UHFFFAOYSA-N 319.133 4.305 0 50 DIAA O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)cc1Cl 6705016 YEPBZSXKFHFONO-UHFFFAOYSA-N 306.152 4.122 0 50 DIAA C/C(=C\c1ccccc1)CN1CCN(c2ccccc2F)CC1 12342832 RNHJVYBMEJAHMS-BMRADRMJSA-N 310.416 4.051 0 50 DIAA Clc1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1 15973868 BMLQCIBCOGEKNQ-UHFFFAOYSA-N 313.833 4.191 0 50 DIAA Cc1c[nH]c(C(=O)N2CCC[C@@H](CCc3ccccc3C)C2)c1 71738848 FJNGXNWJRGATDP-KRWDZBQOSA-N 310.441 4.117 0 50 DIAA O=C(c1csc2ccccc12)N1CCSc2ccncc21 125117841 XTFMDBDUGGZZNO-UHFFFAOYSA-N 312.419 4.049 0 50 DIAA CCc1nc(C)c([C@H](C)N(C)Cc2cccc(OC)c2F)s1 192955867 HCQQPQPVWGXHDO-LBPRGKRZSA-N 322.449 4.355 0 50 DIAA CO[C@H](C)c1noc(CN2CCCCC[C@H]2C2CCCCC2)n1 241383229 MTLLZKJLYUGEKB-ZBFHGGJFSA-N 321.465 4.102 0 50 DIAA CCOC(=O)c1cc2cc(Br)cc(Cl)c2o1 260798450 RGWOYQALTCUDKP-UHFFFAOYSA-N 303.539 4.025 0 50 DIAA COc1cc(CSC[C@@H](OC(C)C)c2ccccc2)on1 902397347 WBQOBQKAZMHTEW-OAHLLOKOSA-N 307.415 4.083 0 50 DIAA CC[C@@H]1C[C@H](n2ccnc2-c2c(F)cccc2Cl)CCN1 1857722028 CQHMVKKUMAFJSO-VXGBXAGGSA-N 307.800 4.046 0 50 DIAA Cc1ccc(C[C@@H]2CCCN2c2nccc3cnccc23)cc1 2325854760 SWJXKLRMEWNXIL-SFHVURJKSA-N 303.409 4.150 0 50 DIAA CC(=O)N1c2ccc(N)cc2[C@](C)(c2ccccc2)CC1(C)C 198959 RTWPATFTOPMBPW-FQEVSTJZSA-N 308.425 4.110 0 50 DIAA C[C@@H]1CCCN(C2CCN(Cc3ccccc3Cl)CC2)C1 207769 HGTDJQUDDCDCRF-OAHLLOKOSA-N 306.881 4.036 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 259113 WFRGDOJUMXLLJX-DHZHZOJOSA-N 323.411 4.320 0 50 DIAA Cc1ccc(C(=O)Nc2cccc(OC(=O)c3ccco3)c2)cc1 291467 UENZFMCYRDLFEK-UHFFFAOYSA-N 321.332 4.060 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1 323442 VLPZHGRHNVKLCO-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA COc1ccccc1NC(=O)CCSc1ccc(C)cc1 469786 LNPLXFLXNPGYHJ-UHFFFAOYSA-N 301.411 4.125 0 50 DIAA Cc1ccc(C)n1NC(=O)c1sc2ccccc2c1Cl 616602 DUWDZMRTNWHZFL-UHFFFAOYSA-N 304.802 4.357 0 50 DIAA CCCCOc1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1 2970406 QDYKDWABLQLYCG-UHFFFAOYSA-N 311.381 4.320 0 50 DIAA CC(=O)Nc1cccc(-c2csc(Nc3ccc(C)cn3)n2)c1 5063509 IPCXCPLOFCSSCH-UHFFFAOYSA-N 324.409 4.216 0 50 DIAA CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O 5430816 KYFBXCHUXFKMGQ-IBGZPJMESA-N 324.376 4.313 0 50 DIAA biogenic,in-vitro Cc1ccc(CN2CCC(CN(C)C[C@@H]3CC=CCC3)CC2)o1 12431466 HAWGHCYCOPJOJV-GOSISDBHSA-N 316.489 4.088 0 50 DIAA CC[C@H](C)c1ccc(NC(=S)N[C@H](C)[C@@H]2CCCO2)cc1 13497543 VZNJKBBAYIQBMP-ZENOOKHLSA-N 306.475 4.054 0 50 DIAA CC(C)c1cc([C@H]2CCCN2C(=O)c2c(F)cccc2F)on1 33270022 JIAHVZQSYBYOFW-CQSZACIVSA-N 320.339 4.054 0 50 DIAA CCC[C@@H](C)NCc1cccnc1Oc1ccc(F)c(F)c1 67674124 WMGWXYURLVTVSF-GFCCVEGCSA-N 306.356 4.430 0 50 DIAA Fc1ccc(CC[C@H]2CCCN(CCc3ccccn3)C2)cc1 72121784 VJVKFAVFQLEPAZ-GOSISDBHSA-N 312.432 4.108 0 50 DIAA O=C(c1csc(Cl)c1)N(CC(F)(F)F)c1ccccn1 187855230 POXWMSUKZRUBFG-UHFFFAOYSA-N 320.723 4.006 0 50 DIAA C[C@H]1CC[C@@H](C)CN1C(=O)N[C@H](C)c1nc(C(C)(C)C)cs1 225395326 QNRVGNUFCRYPJL-FRRDWIJNSA-N 323.506 4.332 0 50 DIAA Cn1c(CN2CCCCC[C@H]2C2CCCCC2)nnc1C1CC1 225397044 KDQDHMNTDAAJMR-KRWDZBQOSA-N 316.493 4.017 0 50 DIAA c1sc(C2CCCCC2)nc1CN1CC[C@]2(CCCOC2)C1 341995852 SJWGMHIFZYBRRF-GOSISDBHSA-N 320.502 4.193 0 50 DIAA CCOc1ccc(CN2CCC[C@@H]2c2cccnc2)cc1Cl 823383222 JMHUIFUFTSTETP-QGZVFWFLSA-N 316.832 4.471 0 50 DIAA CC1([C@]2(C)C[C@@H]2NC(=O)C2(c3ccccc3)CC(F)(F)C2)CC1 1875392404 SATOWYKKHBUDFP-WMLDXEAASA-N 319.395 4.048 0 50 DIAA O=c1oc2ccccc2cc1-c1csc(-c2ccc(O)cc2)n1 285833 CKRZSJOKBRWAMX-UHFFFAOYSA-N 321.357 4.289 0 50 DIAA Cc1cc(OCC(=O)N[C@@H](C)c2ccccc2)cc(C)c1Cl 318833 WYOXITWVLDCQLT-AWEZNQCLSA-N 317.816 4.213 0 50 DIAA O=C(CSc1nc2ccccc2s1)OCc1ccccc1 404842 NNDNAFSJCMFDOF-UHFFFAOYSA-N 315.419 4.132 0 50 DIAA CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 432201 JFLARFTVYDLXLJ-UHFFFAOYSA-N 301.198 4.465 0 50 DIAA O=C(CSc1ccccn1)Nc1c(Cl)cccc1Cl 473102 XFFTZHSIOYLNFU-UHFFFAOYSA-N 313.209 4.119 0 50 DIAA O=C(/C=C/c1cccc(Cl)c1)NCc1ccc(Cl)cc1 473346 KRTCVBBXZWJXQT-RMKNXTFCSA-N 306.192 4.323 0 50 DIAA CCCCCOC(=O)c1ccccc1C(=O)OCCCCC 1680363 IPKKHRVROFYTEK-UHFFFAOYSA-N 306.402 4.381 0 50 DIAA biogenic,in-vitro CCCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 4012028 PNVTUUXIYLXHER-UHFFFAOYSA-N 319.408 4.069 0 50 DIAA COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1 4174444 IGQKNNHCVADWSQ-UHFFFAOYSA-N 314.429 4.094 0 50 DIAA O=C(Nc1ccccc1)c1cccc(NC(=O)c2cccs2)c1 4506463 NUYJAKBHPGGCBE-UHFFFAOYSA-N 322.389 4.253 0 50 DIAA CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)Nc1cccc(C)n1 13326599 PTIVZDZCSYUPGR-CQSZACIVSA-N 318.804 4.148 0 50 DIAA Cc1ccc(NC(=O)OC(C)(C)C)cc1N[C@H](C)[C@@H]1CCOC1 179746584 LXDKYTFSQKOXMN-ZIAGYGMSSA-N 320.433 4.179 0 50 DIAA COc1ccccc1Oc1ccc(NC(=O)c2cccn2C)cc1 248146277 XCHLQZRNNFQSAJ-UHFFFAOYSA-N 322.364 4.078 0 50 DIAA CCc1ccc([C@H]2CCCCN2c2nc([C@H](C)OC)ns2)o1 367163877 FJTVEODKIUDWGG-WCQYABFASA-N 321.446 4.133 0 50 DIAA Cc1ccc(CC(=O)Nc2ccccc2CN2CCCCC2)cc1 952973732 VINZHNSPDCSNPH-UHFFFAOYSA-N 322.452 4.162 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O 1848443625 KAYYIYDHRSEWHR-OECGOHCASA-N 320.473 4.091 0 50 DIAA CCC1CCC(N[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)CC1 2325730459 VYSFNQODPFDJNB-KSTDHSDQSA-N 314.473 4.061 0 50 DIAA Cc1cc(C(=O)NCc2ccccc2C)c2c(c1)[C@@H](C)CCN2 2325817505 PJZVZMAPWLYANO-HNNXBMFYSA-N 308.425 4.153 0 50 DIAA Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1 146837 FTSCAFCBIYERSG-UHFFFAOYSA-N 300.408 4.432 0 50 DIAA CCc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)on1 423588 AIVGPRCNDMARQS-UHFFFAOYSA-N 310.328 4.295 0 50 DIAA CCC(C(=O)Nc1cccc(C)c1)(C(F)(F)F)C(F)(F)F 3124623 VISNONIYZWGGKM-UHFFFAOYSA-N 313.241 4.455 0 50 DIAA biogenic O=C(O)c1ccccc1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1 4557359 FUZUOCJBOXIBGS-MAUKXSAKSA-N 324.376 4.268 0 50 DIAA CCC(=O)c1ccccc1OCCOc1cccc2cccnc12 4869927 PRHZSWKYMVYRCI-UHFFFAOYSA-N 321.376 4.285 0 50 DIAA CN(C)CCCNc1cc(-c2ccccc2)nc2ccccc12 5668167 IKQBMZYOJJWBSO-UHFFFAOYSA-N 305.425 4.265 0 50 DIAA CCCn1c(SC[C@H](O)c2ccccc2)nc2ccccc21 6746140 FQNHCKADRKTGCZ-KRWDZBQOSA-N 312.438 4.272 0 50 DIAA Cc1oc(-c2ccco2)nc1CN1CCCC[C@H]1c1ccccn1 11932705 AHZOFYVRITWNIU-KRWDZBQOSA-N 323.396 4.365 0 50 DIAA OC[C@]1(Cc2ccccc2)CCCN(C/C=C/c2ccccc2)C1 11934129 UNTRLKZPASUDRF-PTHHNIJRSA-N 321.464 4.017 0 50 DIAA CCOc1ccccc1NC(=S)Nc1ccc2c(c1)CCC2 13812835 BIOWNWLYKSAZNS-UHFFFAOYSA-N 312.438 4.383 0 50 DIAA COc1ccc(Br)cc1-c1nc2ccccc2[nH]1 39206019 RYGBMZVMGAJTCV-UHFFFAOYSA-N 303.159 4.001 0 50 DIAA CC[C@H](C)N(Cc1sccc1C)C(=O)CC1CCOCC1 55341619 UPOBTCPCOQPFCT-AWEZNQCLSA-N 309.475 4.000 0 50 DIAA CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cc(C2CC2)on1 194977135 XSSOOQHOULURTB-WMZOPIPTSA-N 324.424 4.350 0 50 DIAA COCc1ccc(NC(=O)Nc2cc(Cl)ccc2F)cc1 252484141 FPTXJBJQUAFKRB-UHFFFAOYSA-N 308.740 4.270 0 50 DIAA Fc1cc(Br)c(Br)cc1C(F)F 263625085 WPGQNLWBYKNOPR-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA Cc1ccc(-c2cc(C(=O)NCc3cc(F)ccc3C)no2)cc1 334161875 GRIYLPWCEWRXLO-UHFFFAOYSA-N 324.355 4.028 0 50 DIAA CO[C@H](C)c1cccc(-c2ccc(C(=O)NCC(C)C)o2)c1 426621576 HIPXTMOTKMZVSI-CYBMUJFWSA-N 301.386 4.040 0 50 DIAA O=C(Nc1cc(F)cc(Cl)c1)c1cccc2cccnc12 478369155 KCSXVHDYVUQJOY-UHFFFAOYSA-N 300.720 4.280 0 50 DIAA Fc1cccc2[nH]c(CN3CCC[C@H]([C@@H]4CCCCO4)C3)cc12 1875267682 BKTMQXHIDRXDTK-LIRRHRJNSA-N 316.420 4.088 0 50 DIAA FC(F)(F)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 238474 RWQJEXJRMSRPDN-UHFFFAOYSA-N 320.358 4.028 0 50 DIAA CCOC(=O)[C@H]1CCCCN1C1CCC(c2ccccc2)CC1 280160 UQNZQQKNENFRRR-CTWPCTMYSA-N 315.457 4.130 0 50 DIAA CC(C)c1ccc([C@@H](CC(=O)c2ccc(F)cc2)C(=O)O)cc1 405988 ZSGDEWVFOQDGRZ-QGZVFWFLSA-N 314.356 4.390 0 50 DIAA Cc1ccc(SCCC(=O)c2ccc3c(c2)OCO3)cc1 2531691 QCAUXDGFYYTEIM-UHFFFAOYSA-N 300.379 4.089 0 50 DIAA O=Cc1ccccc1OCCCCOc1cccc2cccnc12 4869305 UZPKKPZFJRFZHF-UHFFFAOYSA-N 321.376 4.285 0 50 DIAA c1ccc2c(CNc3ccc(N4CCOCC4)cc3)cccc2c1 4911745 KXNVOQCSNMLETO-UHFFFAOYSA-N 318.420 4.289 0 50 DIAA Cc1oc2cc(O)ccc2c(=O)c1-c1c(F)cccc1Cl 6383626 RFJXFLGJKBKPCU-UHFFFAOYSA-N 304.704 4.267 0 50 DIAA CCSc1ccccc1C(=O)Nc1ccc(OC)c(OC)c1 6697055 USCKGZLCOAOBKT-UHFFFAOYSA-N 317.410 4.068 0 50 DIAA Cc1cccc(-n2cc(CN(C)C)c(-c3cccc(F)c3)n2)c1 12431823 BZHHFIHKNJYJEP-UHFFFAOYSA-N 309.388 4.048 0 50 DIAA Cc1oc(-c2cccs2)nc1CN1CCc2sccc2C1 20906469 YBSWGOLIFMNYDG-UHFFFAOYSA-N 316.451 4.331 0 50 DIAA CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21 27549753 YEHCICAEULNIGD-QBIMZIAESA-N 314.498 4.271 0 50 DIAA biogenic,in-vitro CCC1=C(c2ccccc2)[N+](=O)[C@@](C)(c2ccc(F)cc2)N1O 33350672 FOWMMINHKMCRPB-SFHVURJKSA-N 313.352 4.261 0 50 DIAA Cc1nn(C)c(F)c1C(=O)Nc1ccccc1[C@H](C)CC(C)C 36470999 GOFJDXZZHFNFLV-GFCCVEGCSA-N 317.408 4.270 0 50 DIAA in-vitro Cc1[nH]c2ccc(C(=O)Nc3ccnn3C3CCCC3)cc2c1C 60953775 CWAGIYDBGLEFSQ-UHFFFAOYSA-N 322.412 4.349 0 50 DIAA c1ccc([C@H]2CCCCN2Cc2ccc(-c3cc[nH]n3)s2)nc1 72156869 NNXFPSQWMYNLOI-QGZVFWFLSA-N 324.453 4.260 0 50 DIAA CCc1ccc([C@@H]2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1 101030627 ZYJHPAGANYPDCP-IBGZPJMESA-N 316.408 4.205 0 50 DIAA FC(F)(F)COc1cc(Br)cc(C(F)(F)F)c1 230542281 WWSWLMIKRAWSRK-UHFFFAOYSA-N 323.030 4.409 0 50 DIAA Cc1ccc(C[C@@H](CO)CNC[C@H](C)CC2CCCCC2)cc1 1875345278 UIPCSGLGIKFEGS-WIYYLYMNSA-N 317.517 4.342 0 50 DIAA Cc1ccc(OCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1 1875354050 PHPSIWILSBHUNX-UHFFFAOYSA-N 310.271 4.144 0 50 DIAA Cc1cc(C)c(NC(=O)COc2ccc(Cl)cc2)c(C)c1 38819 PIGSLBYSAYSCEM-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Cc1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 171310 RJVIWVBIHYSUFC-UHFFFAOYSA-N 311.694 4.377 0 50 DIAA CCc1ccc(NC(=O)c2cc(-c3ccccc3OC)on2)cc1 423726 LHUOUXZCPSNHGX-UHFFFAOYSA-N 322.364 4.165 0 50 DIAA CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2)cc1 446235 LPWSJGNQGUVPAX-UHFFFAOYSA-N 324.453 4.252 0 50 DIAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)c1ccccc1 464507 POMYIBVHSIQNLF-LLVKDONJSA-N 324.207 4.424 0 50 DIAA C[C@H]1CCCC[C@@H]1NC(=O)CSc1nc2ccccc2s1 470400 SSNVUWOKBCGXIR-RYUDHWBXSA-N 320.483 4.083 0 50 DIAA COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C1=CC[C@H]2OC(C)=O 1070215 SQVFNNNOBSYIMJ-RTWAWAEBSA-N 324.420 4.457 0 50 DIAA CCOc1ccc(Cl)cc1C(=O)Nc1cc(C)ccc1O 4868587 BIFCREXYRDPYIL-UHFFFAOYSA-N 305.761 4.005 0 50 DIAA CCc1ccccc1NC(=S)N1N=CC[C@H]1c1ccccc1 13519924 TVFBYQKJTSMSMY-KRWDZBQOSA-N 309.438 4.379 0 50 DIAA CC[C@@H](C)N(Cc1ccncc1)Cc1cnc2ccccc2c1 55108254 FVUBECQKVFAFRG-MRXNPFEDSA-N 305.425 4.431 0 50 DIAA CCCN(Cc1ccco1)C(=O)c1[nH]c2ccc(C)cc2c1C 91410009 JJSZKTGBMJCFKR-UHFFFAOYSA-N 310.397 4.430 0 50 DIAA Cc1nc(CCCC(=O)NC2CCC(C(C)C)CC2)cs1 119388029 GWAZAOZOCUISKY-UHFFFAOYSA-N 308.491 4.105 0 50 DIAA Cc1cccc(NC(=O)C[C@H](C)N[C@@H]2CCC[C@H](C)[C@H]2C)c1 241965727 UVCWCXHGFKCDJW-LISAXSMJSA-N 302.462 4.126 0 50 DIAA O=C(O[C@H](c1ccccc1)c1cccnc1)[C@@H]1[C@H]2CCCC[C@H]21 246540143 QANPMTLVNCGFAP-YDZRNGNQSA-N 307.393 4.150 0 50 DIAA CCCCCC[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1 299817310 SUZXRHPREJMNOG-INIZCTEOSA-N 317.429 4.033 0 50 DIAA in-vitro COc1cc(C)cc(OC)c1-c1ccc(CN2CCCC2)cc1 426668173 AIFHQCNOXATPKL-UHFFFAOYSA-N 311.425 4.275 0 50 DIAA CCCOc1ccc(C(=O)NC2CC(F)(F)C2)cc1C(C)C 2325758490 PBZFULOVFURMSI-UHFFFAOYSA-N 311.372 4.126 0 50 DIAA CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 1375 KDPQTPZDVJHMET-XSYGEPLQSA-N 312.409 4.037 0 50 DIAA biogenic,in-vitro CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1 136005 OMDCEWWJFMHPMT-IZZDOVSWSA-N 323.392 4.365 0 50 DIAA CCN(CC)c1ccc(NC(=O)c2ccc(F)cc2)c(C)c1 364810 VPPGYPMMPOWWPQ-UHFFFAOYSA-N 300.377 4.233 0 50 DIAA COc1cc(Cl)c(C)cc1NC(=O)CSc1ccccc1 472107 MFNQRHAVIDJQTN-UHFFFAOYSA-N 321.829 4.388 0 50 DIAA Cc1cc2c3c(c1)[C@](C)(c1ccccc1)CC(C)(C)N3C(=O)C2=O 2431606 RIUIPEPWSMVYBO-NRFANRHFSA-N 319.404 4.013 0 50 DIAA O=C1[C@H](/C=C/c2ccccc2O)CC[C@H]1/C=C/c1ccccc1O 4799645 SNNPJVGEEYUFQP-SBOPJIEZSA-N 320.388 4.420 0 50 DIAA CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1CCCCC2 4865616 JFRNYZUDPSYWQF-UHFFFAOYSA-N 323.458 4.178 0 50 DIAA Cc1ccccc1NC(=O)CSc1ccc2ccccc2n1 5627367 WVKLODPHUDMYOL-UHFFFAOYSA-N 308.406 4.274 0 50 DIAA CCc1ccc(-c2nc(NC(=O)c3cccnc3)sc2C)cc1 16603180 ZUJRSLMULJKDRY-UHFFFAOYSA-N 323.421 4.328 0 50 DIAA CC(C)n1cc(NC(=O)CCCc2ccc(Cl)cc2)cn1 66387319 UMNJEIZHUXIUTK-UHFFFAOYSA-N 305.809 4.079 0 50 DIAA C[C@H](c1ccc(-c2cnc3[nH]cnc3c2)cc1)N1CCCCC1 96148240 GUKIHUADFSARBQ-CQSZACIVSA-N 306.413 4.172 0 50 DIAA COCCC[C@@H](C)C(=O)N(C)C1c2ccccc2-c2ccccc21 183149623 JKGCSEJAPIHXOT-OAHLLOKOSA-N 323.436 4.278 0 50 DIAA Cc1nc(C)c(C(=O)N(C)[C@H](C)c2cc3ccccc3[nH]2)s1 216287023 UYXRTOUEYBTKIK-LLVKDONJSA-N 313.426 4.074 0 50 DIAA Cc1ccc(CN(C)Cc2cncn2C2CCCCC2)s1 244734753 NLHZZZYRVSAKPE-UHFFFAOYSA-N 303.475 4.390 0 50 DIAA Cc1cccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)c1 248128384 WAJSZOKPVRYDJQ-UHFFFAOYSA-N 312.372 4.361 0 50 DIAA O=C([C@H]1CCCC(F)(F)C1)N1CCC[C@@H]1c1cccc(F)c1 253397130 OUEPHZISNFGOJW-DZGCQCFKSA-N 311.347 4.315 0 50 DIAA Clc1c(-c2nnc([C@H]3CCCO3)o2)sc2ccccc12 1261428442 NWJKWXHBCAJFEE-SECBINFHSA-N 306.774 4.456 0 50 DIAA CC(C)c1nccc(CN[C@@H](C)CC(C)(C)c2ccccc2)n1 1506400052 LTGWZKGJUITMRN-INIZCTEOSA-N 311.473 4.446 0 50 DIAA O=C(NCCn1cccc1)[C@@H](CC1CCCCC1)c1ccccc1 1875359940 UIKLWQVXQUABTA-FQEVSTJZSA-N 324.468 4.359 0 50 DIAA CCCC1CCC(c2ccc(C(=O)N3CCOCC3)cc2)CC1 182969 NEUVJTZTUFZAIC-UHFFFAOYSA-N 315.457 4.233 0 50 DIAA CC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 356121 XODLHUZYTNALJR-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA Cc1cc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cs1 1054956 KAMPVTPQLDMESX-UHFFFAOYSA-N 319.773 4.012 0 50 DIAA CC(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 1186397 SONMDXFWGBSAAG-UHFFFAOYSA-N 312.394 4.263 0 50 DIAA Cc1nc2c3cc(F)ccc3n(CCN3CCCCC3)c2s1 2212979 IVZMEVTZCNEYMJ-UHFFFAOYSA-N 317.433 4.184 0 50 DIAA CCc1nc2ccccc2n1CC(=O)N(c1ccccc1)C(C)C 4032372 PZLLLIFEWZVEKO-UHFFFAOYSA-N 321.424 4.040 0 50 DIAA COc1cccc(/C=C/C(=O)Nc2ccc(F)cc2)c1Cl 4542738 SEFGWNVJXIONBW-BJMVGYQFSA-N 305.736 4.140 0 50 DIAA COc1ccc(Br)cc1CNc1ccccc1OC 4981294 MGFNKVXIMFMECT-UHFFFAOYSA-N 322.202 4.078 0 50 DIAA CC[C@H](O)c1nc2ccccc2n1CCCOc1ccccc1C 11667099 JPLNCJVDZIJJOS-SFHVURJKSA-N 324.424 4.257 0 50 DIAA c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1 13238122 BVBAHXUGPUGMKJ-UHFFFAOYSA-N 300.365 4.237 0 50 DIAA COc1ccccc1NC(=O)N[C@H](C)c1ccc(Cl)s1 13744579 UWAJHPNOCXCSMU-SECBINFHSA-N 310.806 4.293 0 50 DIAA COC(=O)c1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3OCC[C@H]23)cc1 35360491 RNBMFXMGWVLBEV-AYOQOUSVSA-N 323.392 4.026 0 50 DIAA Cn1c(COc2ccccc2)nc2cc(C(F)(F)F)ccc21 40410201 HGFJOMUCXAOJGT-UHFFFAOYSA-N 306.287 4.171 0 50 DIAA Oc1cccc(CN2CCC[C@@]3(C=Cc4ccccc4O3)CC2)c1 65393833 AOXPEGQMNQPHCS-OAQYLSRUSA-N 321.420 4.223 0 50 DIAA CC(C)c1cc(N[C@@H](C)c2cc(F)cc(F)c2)n2nccc2n1 72158127 XFISBOJNTQTXQG-NSHDSACASA-N 316.355 4.304 0 50 DIAA COc1cccc2c1N(C(=O)Cc1ccc(C)s1)CC[C@@H]2C 170596889 VGGMQWQJIDOVAQ-LBPRGKRZSA-N 315.438 4.148 0 50 DIAA CCc1nc(C)c([C@H](C)N(C)Cc2cccc(COC)c2)s1 179222293 CFPDXLAJUNHTJV-AWEZNQCLSA-N 318.486 4.353 0 50 DIAA C[C@@H](C1CC1)n1cc(NC(=O)c2cccc(-c3ccoc3)c2)cn1 186501728 BXKLBRSZEQCCKD-ZDUSSCGKSA-N 321.380 4.366 0 50 DIAA CCn1c(S[C@H]2C[C@H](C)O[C@H](C)C2)nnc1-c1cccs1 292563478 BWDUWHHXTLDIKS-ZSBIGDGJSA-N 323.487 4.075 0 50 DIAA Cc1cccc2c(C(=O)N[C@@H](c3ccccn3)C3CC3)coc12 928614687 PPQAUPVXLLVMBT-QGZVFWFLSA-N 306.365 4.017 0 50 DIAA C[C@@H]1CC[C@H](C2CCC2)CN1c1ncc(C(=O)OC(C)(C)C)o1 1875358459 WYIQEHSSNAYDTD-OCCSQVGLSA-N 320.433 4.035 0 50 DIAA O=C(O)[C@H](Sc1nc2ccccc2s1)c1ccccc1 114433 FRLJULJKYFHNSH-CYBMUJFWSA-N 301.392 4.214 0 50 DIAA CC[C@H](C(=O)Nc1c(C)cc(C)cc1C)N1CCCCCC1 186668 PIRAZAGTGLMJDK-QGZVFWFLSA-N 302.462 4.205 0 50 DIAA Nc1c(-c2ccc(Cl)cc2)cnc2cc(-c3ccccc3)nn12 466655 XLLGEUVEJDQFIU-UHFFFAOYSA-N 320.783 4.299 0 50 DIAA CCOc1ccc2ccccc2c1C(=O)NCc1cccs1 1054711 LNCYJFGECZVFTG-UHFFFAOYSA-N 311.406 4.230 0 50 DIAA O[C@@H]1CCCC[C@@H]1CN(Cc1ccccc1)Cc1ccccc1 1225615 LXRYGMJORBWRRO-NHCUHLMSSA-N 309.453 4.240 0 50 DIAA COc1cc(/C=C/[N+](=O)[O-])cc(Cl)c1OCc1ccccc1 1410987 XKJQWVBCSSZOCK-BQYQJAHWSA-N 319.744 4.175 0 50 DIAA c1ccc(CCNCCCOc2cccc3ccccc23)cc1 2823385 KFGUBVRIRRHYLD-UHFFFAOYSA-N 305.421 4.441 0 50 DIAA COc1cccc(/C=C/C(=O)Nc2ccc(C)cc2)c1Cl 4542739 OXWYWNSRBUQCJN-DHZHZOJOSA-N 301.773 4.309 0 50 DIAA COc1ccc(C(=O)Nc2cccc3cccnc23)cc1Cl 4776781 NKLXKSLRPOJXHI-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA CC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCCC3 35327054 OFEUKKHEAMCSMO-UHFFFAOYSA-N 323.421 4.022 0 50 DIAA Cc1ccccc1[C@@H]1CCCN1C(=O)c1ccc2ccn(C)c2c1 95353686 CBVXOHOMFJNLBE-IBGZPJMESA-N 318.420 4.464 0 50 DIAA CCc1noc(C)c1NC(=O)N1CC[C@@H](C)C[C@@H]1c1ccco1 120234880 UJKBYWLGOMYCER-BXUZGUMPSA-N 317.389 4.144 0 50 DIAA CC(=O)N1N=C(c2ccc(F)cc2Cl)C[C@H]1c1cccs1 253428394 PXJHVGFHVXTWPT-AWEZNQCLSA-N 322.792 4.238 0 50 DIAA C[C@@H](NC1CCC2(CC1)CC2)c1nc(C2CCCCC2)no1 330180907 GGXKQZNELOTNGI-CYBMUJFWSA-N 303.450 4.491 0 50 DIAA Cc1nc2ccc(N(C)Cc3ccncc3Cl)cc2s1 2325739881 DFLIJWMASMOCOB-UHFFFAOYSA-N 303.818 4.290 0 50 DIAA Cc1ccc(NC(=O)c2ccc(Br)o2)cc1Cl 259045 OMCUEQWIQCFGJX-UHFFFAOYSA-N 314.566 4.256 0 50 DIAA Cc1ccc2c(c1)c1nc(C)sc1n2CCN1CCCCC1 2206953 AFWIJSZNDATCCL-UHFFFAOYSA-N 313.470 4.354 0 50 DIAA COc1cc(OC)cc(C(=O)Oc2ccc(C(C)(C)C)cc2)c1 4543087 PPVIXPAVMAPQML-UHFFFAOYSA-N 314.381 4.221 0 50 DIAA CCOc1ccccc1OCCCCOc1ccccc1F 4701766 ROCPZGMCRXATKN-UHFFFAOYSA-N 304.361 4.462 0 50 DIAA CCOc1ccc(Cc2n[nH]c(=S)n2C2CCCCC2)cc1 17054430 JSDWGMPGVRKXSF-UHFFFAOYSA-N 317.458 4.435 0 50 DIAA CCc1nn2c(-c3ccncc3)ccnc2c1-c1ccccc1 72115594 BOEUUHLMGRZDBE-UHFFFAOYSA-N 300.365 4.021 0 50 DIAA Cc1cccc(CCN2CC[C@@H](c3cccc(Cl)c3)C2)n1 670462759 LDGCOBSABPMBCM-MRXNPFEDSA-N 300.833 4.075 0 50 DIAA CCO[C@H](C)c1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1 1506417170 OHXHGKDFWLFNPF-CQSZACIVSA-N 309.409 4.343 0 50 DIAA Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 51558 RIRAHWOZEDNSEZ-UHFFFAOYSA-N 305.333 4.071 0 50 DIAA Cc1cc(-c2nc3cc(N)ccc3o2)ccc1Br 157141 QDCMDSTYXXIQNH-UHFFFAOYSA-N 303.159 4.148 0 50 DIAA COc1ccc(C(=O)CSc2nc3ccccc3s2)cc1 390312 NRIVKIVSQWVBHY-UHFFFAOYSA-N 315.419 4.280 0 50 DIAA O[C@@H](CN1CCCCCC1)Cn1c2ccccc2c2ccccc21 2013843 XZMXXDXFHOVSEF-KRWDZBQOSA-N 322.452 4.031 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c(C)c1 4010652 GUELKCMNYOYNNW-UHFFFAOYSA-N 323.845 4.374 0 50 DIAA Cc1cc(C)c(C2=C(C#N)C(N)=C(C#N)C3=CCCC[C@H]32)c(C)c1 4638068 FTCUOIIURVULJA-MRXNPFEDSA-N 315.420 4.366 0 50 DIAA CCOc1ccc(C(=S)NC2CCCCC2)cc1OCC 4722221 DIICAPXKMUKGRN-UHFFFAOYSA-N 307.459 4.082 0 50 DIAA Cc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1 9667353 KIUGALMPMZUKHK-LLVKDONJSA-N 310.422 4.085 0 50 DIAA COc1ccc(-c2ncnc3scc(C)c23)c2cccnc12 20910436 KOMPIFPUWNEUIN-UHFFFAOYSA-N 307.378 4.224 0 50 DIAA O=C(c1cc(C2CC2)on1)N1CCC[C@@H]1c1ccc(Cl)cc1 21790774 BZBWVIUWTNBXCM-OAHLLOKOSA-N 316.788 4.183 0 50 DIAA COc1ccccc1CN[C@H](C)Cc1cccc(C(F)(F)F)c1 23280417 JAWNGBTVCMDOHL-CYBMUJFWSA-N 323.358 4.435 0 50 DIAA c1ccc([C@@H](NCc2cc[nH]n2)[C@H]2CCCc3ccccc32)cc1 126744974 HXLMLYKUOVLKPG-LEWJYISDSA-N 317.436 4.361 0 50 DIAA C[C@@H]1C[C@H]1c1ccc(CCC(=O)N2CCC[C@H]2c2ccccn2)o1 239367320 AIFPTSBRZJKFMB-KYJSFNMBSA-N 324.424 4.094 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)NC[C@H]2CCCO[C@@H]2C(C)(C)C)C1(C)C 252587048 VHXQRCXATDGOSM-VQHPVUNQSA-N 321.505 4.182 0 50 DIAA COc1ccc(-c2ccccc2)cc1NC(=O)N1CCC[C@@H]1C 299770300 RGTONBWCAFAWKO-AWEZNQCLSA-N 310.397 4.378 0 50 DIAA Cc1ccncc1[C@@H]1CCN(c2nc3cccc(F)c3s2)C1 2325752001 ZTECCGYGRXYWMX-GFCCVEGCSA-N 313.401 4.133 0 50 DIAA Cc1ccc(-c2ccc(CN3CC[C@@H](c4ccno4)C3)o2)cc1 2325853852 DQRCDYHQCFKBGW-MRXNPFEDSA-N 308.381 4.233 0 50 DIAA Cc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1F 38905 FVQPGBKEQQFQQS-UHFFFAOYSA-N 307.752 4.113 0 50 DIAA O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccccc1F 388958 RBPWPEOVTKDSLP-UHFFFAOYSA-N 319.335 4.309 0 50 DIAA COc1ccc(C)cc1NC(=O)CCSc1ccccc1 452603 RBINVBRHFAMQPE-UHFFFAOYSA-N 301.411 4.125 0 50 DIAA COc1cccc(NC(=S)Nc2ccc(Cl)cc2C)c1 619230 PZZVMOKBAIYIHD-UHFFFAOYSA-N 306.818 4.466 0 50 DIAA CCN(C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)c1ccccc1 12138538 XEHYUDRBQRSXOF-UHFFFAOYSA-N 324.424 4.338 0 50 DIAA CCN(CCOc1ccccc1C)C(=O)c1cc2ccccc2o1 63848830 CYSDOIXNOCAOIL-UHFFFAOYSA-N 323.392 4.282 0 50 DIAA c1ccc2c(c1)Cc1cc(CN3CC(c4ccncc4)C3)ccc1-2 72133280 XNWUKVXVFKVGQX-UHFFFAOYSA-N 312.416 4.252 0 50 DIAA CCOc1ccccc1-c1nc(-c2ccc(O)cc2O)cs1 120775242 DFCRGLOSNNBPIV-UHFFFAOYSA-N 313.378 4.287 0 50 DIAA CCC[C@H](NCc1sccc1Cl)c1nnc2ccccn12 225610081 IODYEEFRAWEUJO-LBPRGKRZSA-N 320.849 4.075 0 50 DIAA C[C@H](NCc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCCO1 237565827 PFVSDRYOXCABCD-LRDDRELGSA-N 305.805 4.257 0 50 DIAA Cc1cccnc1[C@H]1CCC[C@H](Nc2cccc(NC(N)=O)c2)C1 241470653 NWVUPZVDCKOWAG-GJZGRUSLSA-N 324.428 4.019 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N1CCCC[C@@H]2CCCC[C@@H]21 241815964 SEMXACLYFAMZHN-HOTGVXAUSA-N 318.461 4.366 0 50 DIAA Fc1c(Br)cc(Br)cc1C(F)(F)F 261493436 BACHVFVEEXCDQI-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA CCCO[C@H]1CCCN(C(=O)Nc2ccc3oc(C)cc3c2)C1 299771942 XYYCOPYWEUSLKO-INIZCTEOSA-N 316.401 4.164 0 50 DIAA Clc1cccc([C@H]2CCN(Cc3cc(C4CC4)on3)C2)c1 670470912 YPAHMZNNQDXFGH-AWEZNQCLSA-N 302.805 4.195 0 50 DIAA c1ccc([C@H]2c3ccccc3CCN2C[C@H]2C[C@@]23CCOC3)cc1 1875344093 DKDDAOHDTLAOGI-BAGYTPMASA-N 319.448 4.061 0 50 DIAA Cc1ccc(NC(=O)c2c(N)sc3c2CCCCC3)cc1 282372 SCABOVJIFOILBD-UHFFFAOYSA-N 300.427 4.160 0 50 DIAA COC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1C 399192 AMHZAJWCOQZIIP-UHFFFAOYSA-N 318.760 4.079 0 50 DIAA COC(=O)c1c(NC(=O)c2ccc(C)c(C)c2)sc(C)c1C 433799 UZZDUTLFLZHYOV-UHFFFAOYSA-N 317.410 4.021 0 50 DIAA COc1ccccc1C(=O)Nc1ccc(Br)cc1C 441197 QXTBHPICDKYFON-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA Cc1cccc(OCCC(=O)Nc2ccc(F)c(Cl)c2)c1 2626188 SEUIRYRMTDQOJA-UHFFFAOYSA-N 307.752 4.195 0 50 DIAA C[C@H](NC(=O)CSCc1ccccc1Cl)c1ccccc1 3081569 USCXVUIZCOBRAF-ZDUSSCGKSA-N 319.857 4.451 0 50 DIAA CCN(C/C=C/c1ccccc1)C(=O)Cc1c[nH]c2ccccc12 55283756 QSVMTHNVFGTFJT-DHZHZOJOSA-N 318.420 4.272 0 50 DIAA C/C=C(\C)c1c(-c2ccccc2)ncn1Cc1noc(C2CC2)n1 65395418 QRLSTYQKMBZHIX-QLKAYGNNSA-N 320.396 4.282 0 50 DIAA C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H]2CC[C@H]1C2 101508083 PUADRQDIQCVJJS-YULXTBNWSA-N 301.474 4.144 0 50 DIAA C[C@H]1CC(=O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4O)[C@@]12C 136779725 UXYRZJKIQKRJCF-ZSSBCPSQSA-N 304.474 4.205 0 50 DIAA Cc1nc2ccccc2nc1CN1CC[C@H](C)[C@H]2CCCC[C@H]21 252477447 ODBXLKDHBXNKCO-YYFZDKIDSA-N 309.457 4.339 0 50 DIAA O=C([C@@H]1C[C@H]1c1ccccc1)N1CCCC[C@H]1c1nccs1 257365095 ZFZQNLBUWBBOQG-XHSDSOJGSA-N 312.438 4.000 0 50 DIAA Cc1ccc(CNC(=O)Nc2nc(C3CCC3)cs2)s1 669547404 XNZXNUNOVPMPIT-UHFFFAOYSA-N 307.444 4.102 0 50 DIAA Cc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)cc1 825175482 FKJKLQPFMZQXNF-NHCUHLMSSA-N 312.501 4.224 0 50 DIAA Fc1ccc(-c2ccc(-c3nnc([C@@H]4CCCO4)o3)s2)cc1 1341475972 XAJGQCXVTYVSHH-LBPRGKRZSA-N 316.357 4.456 0 50 DIAA Cc1ccc(CN(C(=O)[C@@H]2CCc3ccccc32)C2CC2)s1 1506398369 BYWBRLLWXUTNQS-GOSISDBHSA-N 311.450 4.278 0 50 DIAA O[C@@H]1CCC[C@@]12CCCN(c1ccnc3cc(Cl)ccc13)C2 1704312362 QFLLGNRGAGVWPD-MSOLQXFVSA-N 316.832 4.020 0 50 DIAA Nc1ccnc2ccc(-c3ccc(O)c(OC(F)(F)F)c3)cc12 1772810154 JOECKMNPSXYYEA-UHFFFAOYSA-N 320.270 4.088 0 50 DIAA Cc1ccc2c(c1)nc(-c1ccnc(-c3ccccc3)n1)n2C 1875256029 YDNZYFWJEZOJNY-UHFFFAOYSA-N 300.365 4.006 0 50 DIAA Oc1cccc(-c2nc(C3(C(F)(F)F)CCC3)no2)c1Cl 2325801874 YXSFZAIRBUGHGK-UHFFFAOYSA-N 318.682 4.080 0 50 DIAA c1ccc(Cc2nc(SCc3cccc4c3CCC4)n[nH]2)cc1 2325865639 KFJITCHJJMMUII-UHFFFAOYSA-N 321.449 4.177 0 50 DIAA C[C@@H]1CC(NC(=O)NCc2cccc3c2CCCC3)C[C@@H](C)C1 2325879590 AEWCLCGHCRYSII-GJZGRUSLSA-N 314.473 4.189 0 50 DIAA Cc1ccc(N2C(=O)CS[C@@H]2c2ccc(Cl)cc2)cc1 63101 CSRFKIZVTIGBKU-MRXNPFEDSA-N 303.814 4.427 0 50 DIAA CCOc1ccc(-c2cc(C(=O)OC)c3ccccc3n2)cc1 122013 BPJVBZGXYDMERI-UHFFFAOYSA-N 307.349 4.087 0 50 DIAA O=C(NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 140652 CKQWOBMVIXJPHC-UHFFFAOYSA-N 309.196 4.358 0 50 DIAA C[C@@H]1CCCC[C@@H]1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F 198302 JQKNIVJILBHMFB-SFYZADRCSA-N 321.261 4.175 0 50 DIAA CCC[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(OC)cc3)=NN21 278069 XBCWJYKTCSNDMA-AZUAARDMSA-N 322.408 4.365 0 50 DIAA O[C@@H](CN1CCCCCC1)CN(c1ccccc1)c1ccccc1 290008 LJDPZQTZCQWYKS-NRFANRHFSA-N 324.468 4.062 0 50 DIAA CNCCCN1c2ccccc2CCc2ccc(Cl)cc21 2570877 VPIXQGUBUKFLRF-UHFFFAOYSA-N 300.833 4.186 0 50 DIAA world Cc1ccc(C)c(CN2CCN(c3cc(C)ccc3C)CC2)c1 4980962 YLRFFMNBUZIBIZ-UHFFFAOYSA-N 308.469 4.242 0 50 DIAA COc1cc(C)c(CN2CCCC[C@@H]2c2cccnc2)cc1C 4982446 OLHBVBGDBJXXQT-LJQANCHMSA-N 310.441 4.434 0 50 DIAA Fc1ccc(CC[C@H]2CCCN(Cc3nccs3)C2)cc1F 12052847 YDBJTURQUZGRCI-CQSZACIVSA-N 322.424 4.266 0 50 DIAA CCCn1nc(C2CC2)nc1[C@H](C)Oc1cccc(Cl)c1 95366114 ZTUWKHDKRKJSPU-NSHDSACASA-N 305.809 4.359 0 50 DIAA CC(=O)c1c(C)cc(C)c(CSC(=S)N2CCCC2)c1C 169898900 HMNOMIOSWSHERF-UHFFFAOYSA-N 321.511 4.428 0 50 DIAA COc1ccc(C(=O)N2CCCCC[C@@H]2c2ccco2)c(F)c1 170633535 LRGILCRRWZEVFF-MRXNPFEDSA-N 317.360 4.185 0 50 DIAA Cc1noc(C)c1-c1csc(-c2c(C)nc3sccn23)n1 187003285 PKAHNKHDBJHJGZ-UHFFFAOYSA-N 316.411 4.100 0 50 DIAA CC[C@](C)(NC(=O)c1cccc(Cl)c1C)c1nc(C)cs1 192601415 LGIYYZHUZGMAGA-INIZCTEOSA-N 322.861 4.469 0 50 DIAA O=[N+]1C(c2ccc(-c3ccccc3)cc2)=CN(O)[C@@H]2CCCC[C@H]21 334157320 WCTJKYVODWDZRK-RTBURBONSA-N 321.400 4.447 0 50 DIAA O=C(N[C@@H]1CC[C@H]2C[C@H]21)c1cc(-c2ccco2)nc2ccccc12 1875264828 YFGLIUHMLYJIOB-DXCKQFNASA-N 318.376 4.023 0 50 DIAA Cc1ccc(-c2ccc(CN3CC[C@H](c4ccno4)C3)o2)cc1 2325853851 DQRCDYHQCFKBGW-INIZCTEOSA-N 308.381 4.233 0 50 DIAA c1cc(NCc2cccc3cncn23)cc(-c2nccs2)c1 2325854415 CUACJOAUGDLOGI-UHFFFAOYSA-N 306.394 4.070 0 50 DIAA CCN(Cc1ccccc1)C(=O)c1ccc(Br)cc1 210374 RGGCHKVBJKBTEF-UHFFFAOYSA-N 318.214 4.111 0 50 DIAA CC(C)(C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C(C)(C)C)C3 304440 AHRBRPDOZTVILY-JTQLQIEISA-N 318.486 4.433 0 50 DIAA O=C(Oc1ccc(Cl)cc1Br)c1ccccc1 348125 RVCMQXQCKAATPG-UHFFFAOYSA-N 311.562 4.322 0 50 DIAA CCc1cccc(C)c1NC(=O)c1cc(Cl)ccc1OC 455675 FJGCTYIKFGAESI-UHFFFAOYSA-N 303.789 4.472 0 50 DIAA Cc1ccn2c(C(=O)CSc3ccccc3C)c(C)nc2c1 4003155 VHIVBFLFVBVUMC-UHFFFAOYSA-N 310.422 4.235 0 50 DIAA C[C@H](NCc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2 4298686 OQZOUFRJMFWKRA-UGFPPAMCSA-N 313.441 4.110 0 50 DIAA O=c1c(Oc2ccc3ccccc3c2)coc2cc(O)ccc12 5731773 SNUDMLXHADUYIX-UHFFFAOYSA-N 304.301 4.444 0 50 DIAA biogenic CC(=O)c1cccc(NC(=S)NC2CCCCCCC2)c1 13818570 UCQCWWFGBFXAHE-UHFFFAOYSA-N 304.459 4.289 0 50 DIAA Cc1ccc2c(c1)[C@H](Nc1ncccc1-c1nc(C)no1)CCC2 179238184 AAFMYBUNHPKXAU-QGZVFWFLSA-N 320.396 4.238 0 50 DIAA CC[C@H]1[C@@H](c2ccc(C)cc2)CCN1C(=O)c1cc(C2CC2)on1 252538353 MZBPFBXYFUNYDC-AEFFLSMTSA-N 324.424 4.269 0 50 DIAA C[C@H]1CC(=O)C[C@@H]2CC[C@@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]12C 253598156 UXYRZJKIQKRJCF-BQOCRIQKSA-N 304.474 4.205 0 50 DIAA COc1ccc(Nc2ccc(-c3cccc(F)c3F)cn2)nc1 2356136384 SASTUMKNYYRMRQ-UHFFFAOYSA-N 313.307 4.174 0 50 DIAA Cc1nc(-c2ccccc2C(=O)N(C(C)C)C(C)C)ccc1O 2356149902 DSCYLJBWCICAHC-UHFFFAOYSA-N 312.413 4.022 0 50 DIAA Cc1c(C)n(C)c2ccc(C(=O)Nc3ccc(F)c(F)c3)cc12 205053 CGUBWIRRGGJLSA-UHFFFAOYSA-N 314.335 4.326 0 50 DIAA CCCc1nc2ccccc2c(=O)n1-c1cccc2ccccc12 454085 PDOKDJBPGAYMBP-UHFFFAOYSA-N 314.388 4.491 0 50 DIAA Fc1ccc(NC2CCN(CCc3ccccc3)CC2)cc1F 3683697 MOIWUVUOYDEETD-UHFFFAOYSA-N 316.395 4.084 0 50 DIAA O=C1O/C(=C/Br)CC[C@@H]1c1cccc2ccccc12 4475083 BYUCSFWXCMTYOI-HBIYDYFMSA-N 317.182 4.497 0 50 DIAA in-vivo CC(=O)Nc1ccccc1/C=C/c1ccc2cccc(O)c2n1 4707071 JNFLFPQANMAEML-PKNBQFBNSA-N 304.349 4.069 0 50 DIAA c1ccc(COc2ccccc2OCCCCn2ccnc2)cc1 4842045 JIMMJPWAWFTGDZ-UHFFFAOYSA-N 322.408 4.321 0 50 DIAA CC(C)=CCN(C)C[C@@H]1CCCN(CCc2ccccc2C)C1 11934221 HHWFRDNICCRSEG-FQEVSTJZSA-N 314.517 4.148 0 50 DIAA O=C(O)c1ccc(CNCc2ccc(-c3ccccc3)cc2)cc1 16493155 KIIKLVBBBHXRHU-UHFFFAOYSA-N 317.388 4.342 0 50 DIAA CCCCc1nc(CN2CCC[C@@H]2c2ccc(F)cc2)c[nH]1 72166754 BOUPSXFICKVPIV-QGZVFWFLSA-N 301.409 4.229 0 50 DIAA Cc1ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)cc1 239165138 NNTFSKVPDHOQGX-BHIYHBOVSA-N 319.404 4.068 0 50 DIAA Cc1[nH]c2ccccc2c1[C@@H]1CCC(=O)N1Cc1ccc(F)cc1 334163359 QBZKHBAUYGIBET-SFHVURJKSA-N 322.383 4.479 0 50 DIAA Cc1ncc(C)c(-c2ccccc2C(=O)N(C(C)C)C(C)C)n1 534588822 JTMHRKXHEVXVLJ-UHFFFAOYSA-N 311.429 4.019 0 50 DIAA C[C@@H](c1ccc(-c2cccc(F)c2C(=O)O)cc1)N1CCCC1 534643811 CRRFSNNCVXTEHA-ZDUSSCGKSA-N 313.372 4.348 0 50 DIAA c1ccc([C@@H](CC2CCC2)N[C@H]2COCc3ncccc32)cc1 888101081 YQDUKRNXPURFRL-QUCCMNQESA-N 308.425 4.174 0 50 DIAA Cc1ncccc1CN1C[C@H](C(C)(C)C)O[C@H](c2ccccc2)C1 1857721627 YRBQSZOXLULWFF-VQTJNVASSA-N 324.468 4.378 0 50 DIAA O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccccc1 116500 JOVPJLCMDCGVSV-UHFFFAOYSA-N 303.361 4.371 0 50 DIAA COc1ccc(-c2cn3ccc4ccccc4c3n2)cc1OC 366706 XWWOOMNHQAOMLE-UHFFFAOYSA-N 304.349 4.172 0 50 DIAA O=C(c1ccccc1)N1N=C(c2ccco2)C[C@H]1c1cccs1 385998 NXXDDNZTHMUWJN-HNNXBMFYSA-N 322.389 4.333 0 50 DIAA C[C@H](NC(=O)CSCc1ccc(Cl)cc1)c1ccccc1 449987 CULYPKRNCUJVMB-ZDUSSCGKSA-N 319.857 4.451 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(Br)cc2F)c(C)c1 557924 UDHGPWVIOWWDJK-UHFFFAOYSA-N 322.177 4.457 0 50 DIAA CCCc1ccc(OCc2ccccc2)c(-c2cc(N)[nH]n2)c1 4237688 SXJAJMUEZYZXGP-UHFFFAOYSA-N 307.397 4.190 0 50 DIAA in-vitro C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1c(F)cccc1F 12380741 HRJLCSGAKXYHLP-VIFPVBQESA-N 311.715 4.024 0 50 DIAA Oc1ccc(Br)cc1-c1cc(-c2ccccc2)n[nH]1 13126471 FGHRPNUFUMDZNL-UHFFFAOYSA-N 315.170 4.212 0 50 DIAA CCSCCn1ccc(-c2cccc(-c3ccnc(C)n3)c2)n1 20998252 UDVIGYKADREBSD-UHFFFAOYSA-N 324.453 4.069 0 50 DIAA C[C@H]1[C@@H]2CCCN2CCN1Cc1cccc(Oc2ccccc2)c1 22078287 LNEOUCDXRBFVTR-UWJYYQICSA-N 322.452 4.147 0 50 DIAA Cc1ccc(CN2CCCC[C@H]2c2ccc(CN(C)C)cc2)o1 72421049 AQNKDZSLMKDBHP-FQEVSTJZSA-N 312.457 4.377 0 50 DIAA C1=C(CCn2cc(-c3cccc(-n4cccn4)c3)nn2)CCCC1 91254967 ZUABMXNTBRFYPE-UHFFFAOYSA-N 319.412 4.021 0 50 DIAA Cc1scc(-c2nc([C@H]3CCOC3)no2)c1-c1ccccc1 96154002 CFZYDDLTHCGXLX-ZDUSSCGKSA-N 312.394 4.277 0 50 DIAA COc1cccc2c1O[C@@H](C(C)C)N1N=C(c3ccccc3)C[C@H]21 100738541 HMYJRLOFUIUWFT-XLIONFOSSA-N 322.408 4.221 0 50 DIAA Cc1nc(C)c(CCN[C@H](C)c2cc3ccccc3o2)s1 158009049 IZIMUCANZMWUSR-LLVKDONJSA-N 300.427 4.399 0 50 DIAA CCC(=O)c1ccc(O[C@@H](C)c2noc(-c3ccccc3)n2)cc1 170616297 YAZSOHXVWHPKIZ-ZDUSSCGKSA-N 322.364 4.469 0 50 DIAA Cc1n[nH]cc1CN[C@@H](C)c1ccc(OC(C)C)c(Cl)c1 284376814 OMVNSLCAKYGRPD-NSHDSACASA-N 307.825 4.010 0 50 DIAA CCCC[C@@H]1CN(C(=O)Nc2ccccc2F)C[C@H](C(C)C)O1 1857718403 IAFGBCAYDYGQHY-RHSMWYFYSA-N 322.424 4.273 0 50 DIAA COc1ncncc1NCc1cccc(-c2ccc(C)cc2)c1 2325854753 SQMXINICSAZBSH-UHFFFAOYSA-N 305.381 4.073 0 50 DIAA C[C@H]1CCc2c(sc3ncnc(Nc4cccc(O)c4)c23)C1 132527 GNZBQYUMCADFIK-JTQLQIEISA-N 311.410 4.265 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(Cl)cc2F)cc1OC 609693 ULKSCAVMJBLTEK-UHFFFAOYSA-N 324.739 4.140 0 50 DIAA CCC[C@@H](C)c1nnc(NC(=O)Cc2ccc(Cl)cc2)s1 614989 APBYIEGNCGMMDC-SNVBAGLBSA-N 323.849 4.276 0 50 DIAA COc1ccccc1O[C@H](c1ccccc1)P(=O)(OC)OC 2479029 HWTLJEKFXVKYDV-INIZCTEOSA-N 322.297 4.259 0 50 DIAA O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1 3147211 FZTIWOBQQYPTCJ-UHFFFAOYSA-N 318.328 4.417 0 50 DIAA in-vitro O=C(Nc1cccc(-c2nc3ccccc3s2)c1)[C@@H]1CCCO1 4512080 WXIDGPKWDFXFAB-HNNXBMFYSA-N 324.405 4.081 0 50 DIAA Cc1c([C@H](C)NC2CCCCC2)cnn1-c1ccc(F)cc1F 12315471 QARCTVPWRVOIIC-LBPRGKRZSA-N 319.399 4.442 0 50 DIAA Cc1scc(C(=O)NCc2ccncc2)c1-c1ccccc1 16605882 QZMQNOQJWLCIBS-UHFFFAOYSA-N 308.406 4.049 0 50 DIAA O=C(O)c1c(-c2cccc(Br)c2)[nH]c2ccccc12 34792411 WGROSKJCWFTBRQ-UHFFFAOYSA-N 316.154 4.296 0 50 DIAA Cc1cscc1NC(=O)N[C@@H]1CC(C)(C)Oc2ccccc21 124065436 YKTFRVHDMSBLSQ-CYBMUJFWSA-N 316.426 4.480 0 50 DIAA CCc1ccc([C@@H](C)NCc2ccnc(N3CCCCC3)c2)o1 162486383 UNEJMBTWKPBBFX-OAHLLOKOSA-N 313.445 4.078 0 50 DIAA CC(C)c1nc2ccc(NC(=O)c3ccc4cc[nH]c4c3)cc2[nH]1 253414941 ZDDZCLVCIWDJQT-UHFFFAOYSA-N 318.380 4.420 0 50 DIAA CC(=O)c1c(C(F)(F)F)ccc(Br)c1Cl 263623878 LNGGPFKZPYOUOS-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cc1ccc(C(=O)C[C@H](C(=O)O)c2c[nH]c3ccccc23)c(C)c1 1248504259 HGUYAIJBXSQXGV-INIZCTEOSA-N 321.376 4.226 0 50 DIAA in-vitro O=C(N[C@@H]1CCc2ccc(O)cc21)c1cc2ccccc2cc1F 1301041164 JEWAPDDACZWTIY-LJQANCHMSA-N 321.351 4.102 0 50 DIAA CC[C@@](C)(NC(=O)c1csc(C2CC2)n1)c1ccc(F)cc1 1438329310 NJWZCAOAAXNJGR-QGZVFWFLSA-N 318.417 4.215 0 50 DIAA c1ccc2c(C[C@H]3COC[C@@H]3NC3CCCCCC3)ccnc2c1 1615737357 URKJCXOYYWJGLN-UWJYYQICSA-N 324.468 4.105 0 50 DIAA C[C@H]1CCc2c(sc3ncnc(N(C)Cc4ccccc4)c23)C1 98682 ZAEDJJMATAWRHB-ZDUSSCGKSA-N 323.465 4.453 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 139420 PTOXGPMPCYDSFS-UHFFFAOYSA-N 309.287 4.031 0 50 DIAA COc1ccc2c(c1)N[C@@]1(C)CCC3(SCCS3)[C@]21C 402401 VXBBLKRRLJYDGU-LSDHHAIUSA-N 307.484 4.107 0 50 DIAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1 442218 PYPUQTVXKLFBEF-INIZCTEOSA-N 303.789 4.445 0 50 DIAA Cc1ccc(CNC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1 454176 FUAFPBAYVIOHOI-ZDUSSCGKSA-N 319.857 4.445 0 50 DIAA CCC(CC)C(=O)Nc1cccc(C(=O)N2CCCCCC2)c1 614941 SPNCBPLPRYILNJ-UHFFFAOYSA-N 316.445 4.078 0 50 DIAA CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n(C)c1=O 815682 KECXYNJOPPYALX-UHFFFAOYSA-N 311.768 4.062 0 50 DIAA Cc1occc1C(=O)Nc1ccc(Br)cc1Cl 1053738 SEOGMGQHJMNFJN-UHFFFAOYSA-N 314.566 4.256 0 50 DIAA CCn1cc(C(=O)Nc2cccc(Nc3ccccc3)c2)c(C)n1 2765835 JKCXSHIFDREULK-UHFFFAOYSA-N 320.396 4.207 0 50 DIAA COc1cccc(-c2noc(CSc3ccc(C)cc3)n2)c1 4838346 HALMSSLIKMJWQL-UHFFFAOYSA-N 312.394 4.346 0 50 DIAA C[C@@H](NC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2)c1ccncc1 13102943 OOHDSUOSEXGDDE-LSBCEZMCSA-N 312.457 4.255 0 50 DIAA CCCc1ccc(C(=O)N2CC[C@H]2c2cccc(OC)c2)cc1 20119451 XGTHCPGMPAEXLN-IBGZPJMESA-N 309.409 4.235 0 50 DIAA C[C@@H](CN1CCC(c2ccccc2)CC1)n1cnc2ccccc21 20560605 ADTMMJMRIAFLAX-KRWDZBQOSA-N 319.452 4.477 0 50 DIAA Clc1ccc2oc(CN3CCC[C@H]3c3ccccn3)nc2c1 72158180 XXDNYKGSMABEGT-HNNXBMFYSA-N 313.788 4.213 0 50 DIAA CC(C)(C)OC(=O)Nc1nccc2cc(Br)ccc12 95616329 RBQZLNFQLLUPBG-UHFFFAOYSA-N 323.190 4.344 0 50 DIAA FC(F)(F)c1nc(Cl)c2c(Br)cccc2n1 299889928 QZIYBKKSACUFIZ-UHFFFAOYSA-N 311.488 4.065 0 50 DIAA Cc1cc(C)c2cc(CNC[C@@H]3COc4ccccc43)[nH]c2c1 952845903 JFSOJDCRIYKUSE-OAHLLOKOSA-N 306.409 4.051 0 50 DIAA Cc1cccc(CSc2cc(C)nc(-c3ccccn3)n2)c1 1651847693 AMRHQKZYQQHRFQ-UHFFFAOYSA-N 307.422 4.448 0 50 DIAA C[C@@]1(C2CCCCC2)CCN1C(=O)C1Cc2cscc2C1 1875405582 KAEJGCAAKBVQJN-SFHVURJKSA-N 303.471 4.034 0 50 DIAA O=C(c1ccccc1)c1cc(Cl)cc(Br)c1O 58214 DAACDYIERDIOLH-UHFFFAOYSA-N 311.562 4.039 0 50 DIAA Cc1cc(F)ccc1S(=O)(=O)Nc1cccc2ccccc12 81759 SJHAMDVGHYWGDP-UHFFFAOYSA-N 315.369 4.088 0 50 DIAA COc1ccc(C(=O)Oc2cccc3cccnc23)cc1Cl 105947 IZVSNMMAWMKWRH-UHFFFAOYSA-N 313.740 4.116 0 50 DIAA CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1 227103 FYJKEJZGNQVNLC-UHFFFAOYSA-N 307.349 4.196 0 50 DIAA C[C@H]1CCC[C@@H](C)N1C(=O)Nc1cccc(Br)c1 398260 DRKSPKYNWIZUDL-PHIMTYICSA-N 311.223 4.244 0 50 DIAA C=C(c1ccccc1)[n+]1ccc(/C=C/c2cccc(O)c2)cc1 1199253 YMHTXEDYWONGGJ-ZHACJKMWSA-O 300.381 4.369 0 50 DIAA CCCCOc1nnc(-c2ccc(OC)cc2)c2ccccc12 2278464 JLPQRMPFCZRPHF-UHFFFAOYSA-N 308.381 4.484 0 50 DIAA O=C(Nc1ccccc1)OCCCc1nc2ccccc2s1 2376178 CTVYNSSFPOCUIW-UHFFFAOYSA-N 312.394 4.478 0 50 DIAA CCCCN1C(=O)S/C(=C\c2ccc(SC)cc2)C1=O 2818237 KWENPYGZJYQUSK-RAXLEYEMSA-N 307.440 4.245 0 50 DIAA COc1cc(C)ccc1OCCOc1ccc(Cl)c(C)c1 2985037 OIEMIDCMEYHRPF-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA CC1(C)COC(c2ccc3cc(Br)ccc3c2)=N1 4782776 QFWZUWOFIXEBRH-UHFFFAOYSA-N 304.187 4.158 0 50 DIAA CCOc1ccc2ccccc2c1C(=O)Nc1ncc(C)s1 13326187 OICIAHIRBYVBCL-UHFFFAOYSA-N 312.394 4.256 0 50 DIAA Cc1nn(Cc2cc(-c3ccc(Cl)cc3)no2)c(C)c1C 170591047 NVBJKQZWSCZZJE-UHFFFAOYSA-N 301.777 4.165 0 50 DIAA CC(=O)c1ccc(N[C@@H](c2cccc(C)c2)c2ccccn2)nc1 181242817 QWDSBQPFSKTADZ-FQEVSTJZSA-N 317.392 4.189 0 50 DIAA O=c1[nH]c2c(s1)[C@H](c1ccccc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 238901035 KPJXVODWPNPRQB-HPCHECBXSA-N 315.463 4.089 0 50 DIAA aggregator COc1ccc(C(=O)Nc2ccccc2Cl)cc1C1CC1 435638414 RXLYLRXSZARXIK-UHFFFAOYSA-N 301.773 4.478 0 50 DIAA Cc1ccc(NC(=O)N2CC(C3CCC3)C2)cc1OC(C)C 483571964 DGFPVHGEIWDPKF-UHFFFAOYSA-N 302.418 4.046 0 50 DIAA CC(C)n1ncc(NC(=O)N[C@H](C2CCC2)C2CC2)c1C1CC1 1615627488 FEAGPUNLBNGZJT-MRXNPFEDSA-N 316.449 4.042 0 50 DIAA Cc1cc(O[C@@H](C)[C@@H]2Nc3ccc(F)cc3N2)ccc1Cl 1772765516 JTVQSOGMZFWHJD-MGPLVRAMSA-N 306.768 4.419 0 50 DIAA Cc1ccccc1-c1cc(NCc2cnc(C(C)(C)C)[nH]2)n(C)n1 2325809851 TVVFHENIFZVILF-UHFFFAOYSA-N 323.444 4.028 0 50 DIAA O=C(Nc1ccccc1)Nc1ncc(C(F)(F)F)cc1Cl 312193 FZQKWVYLIVFTAR-UHFFFAOYSA-N 315.682 4.398 0 50 DIAA CCCOc1ccc(-c2nc3cc(Cl)ccc3c(=O)o2)cc1 2154315 YBHWORKOVWZERQ-UHFFFAOYSA-N 315.756 4.297 0 50 DIAA Cc1cc(NC(C)C)n2ncc(-c3ccc(Cl)cc3)c2n1 2218301 DLIFXZWSKHTPOI-UHFFFAOYSA-N 300.793 4.178 0 50 DIAA Oc1ccccc1Nc1nc(NC2CCCC2)c2ccccc2n1 2876943 NVWKDZUQNHFVIX-UHFFFAOYSA-N 320.396 4.434 0 50 DIAA CCOc1cccc(OCCCOc2cccc3cccnc23)c1 2983802 QCEFQDATMRUYMG-UHFFFAOYSA-N 323.392 4.481 0 50 DIAA CC(=O)OC[C@@]12CO[C@H](c3ccccc3)[C@@H](C(C)=C[C@H]1C)[C@H]2C 4026572 VCHXOWGOUYSRMD-LXWRTIBQSA-N 314.425 4.156 0 50 DIAA biogenic C[C@@H](NC(=O)Nc1cccc(Cl)c1Cl)c1ccncc1 6699320 RMFOYDAZGFDELA-SECBINFHSA-N 310.184 4.271 0 50 DIAA C=Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccccc3)C2)cc1 11668135 IYMUPTUUBMCQGB-LJQANCHMSA-N 306.409 4.046 0 50 DIAA O=c1[nH]c(-c2cccc(Cl)c2)nc2sc3c(c12)CCCC3 12760073 NYEKAWJMWWLYSA-UHFFFAOYSA-N 316.813 4.184 0 50 DIAA Cn1cnc(-c2ccccc2)c1-c1cnc2cc(O)ccc2c1 65399361 YALNRZSFZMXACY-UHFFFAOYSA-N 301.349 4.008 0 50 DIAA Clc1cccc2c(-c3nc([C@H]4CCOC4)no3)cccc12 96163418 OMEXBDGFDRYROQ-JTQLQIEISA-N 300.745 4.047 0 50 DIAA Cc1ccc2nc(C3CC3)cc(C(=O)N(C)[C@@H](C)C3CC3)c2c1 176545538 XFVQDBAQRAUDMQ-ZDUSSCGKSA-N 308.425 4.291 0 50 DIAA CC1(C)CCC[C@H]1N[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 253369788 ICKZXLKBWNWZMI-YSTOQKLRSA-N 312.501 4.350 0 50 DIAA C[C@@H](NC(=O)N(Cc1ccoc1)C1CC1)c1cc2ccccc2o1 894342556 OEBVOYPNZBNUDP-CYBMUJFWSA-N 324.380 4.461 0 50 DIAA c1ccc(-c2nc(NCc3cccs3)c3ccsc3n2)nc1 1161929649 HFQLIPSYYFXLOQ-UHFFFAOYSA-N 324.434 4.427 0 50 DIAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 1857622163 WYZDXEKUWRCKOB-JNOGWSEISA-N 304.474 4.349 0 50 DIAA C[C@H]1C[C@]2(C)C[C@H](C)[C@]1(COC(=O)Nc1ccccc1)CO2 2040552455 SDCHRXKTPFRXAD-USJZOSNVSA-N 303.402 4.076 0 50 DIAA biogenic CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(O)cc1 97623 UKQAOZFYOOAEDX-UHFFFAOYSA-N 322.364 4.169 0 50 DIAA CCC[C@H](C)NC(=O)c1c(-c2ccccc2Cl)noc1C 288093 SQDWZCSWFCYARU-JTQLQIEISA-N 306.793 4.222 0 50 DIAA CC[C@@H](Sc1cccs1)C(=O)N[C@@H](C)c1ccccc1 473203 LYJHWIIVGLNLDM-GXTWGEPZSA-N 305.468 4.496 0 50 DIAA O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)cc1F 475420 KHWRBJISXWOSOZ-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA CC[C@]12CCC3=C(Cc4cc(OC)ccc43)C1=CC[C@H]2OC(C)=O 1068131 SHZBITUMQGFCLM-RTWAWAEBSA-N 324.420 4.457 0 50 DIAA C[C@@H]1CCc2c(sc3ncnc(N(C)Cc4ccccc4)c23)C1 4056133 ZAEDJJMATAWRHB-CYBMUJFWSA-N 323.465 4.453 0 50 DIAA O=[N+]1C(c2ccccc2)=C(c2ccccc2)N(O)[C@@H]2CCCC[C@@H]21 17722962 ORDFLFRJKXTMTM-MSOLQXFVSA-N 321.400 4.307 0 50 DIAA Cc1ccsc1-c1nccn1C[C@@H](c1cccs1)N(C)C 77388826 LGGQWZOVJZHENA-ZDUSSCGKSA-N 317.483 4.284 0 50 DIAA CCOc1ccccc1NCc1noc(-c2ccccc2C)n1 132787044 FCYWPJUDYSPTBF-UHFFFAOYSA-N 309.369 4.056 0 50 DIAA CSc1ccccc1CN(C)Cc1noc(C2CCCC2)n1 215968907 JXCOKXXLBHELIE-UHFFFAOYSA-N 317.458 4.081 0 50 DIAA C[C@H](O)[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C 257346209 UZBALNKEQDFPSB-JREZKSJYSA-N 320.517 4.387 0 50 DIAA CC(C)OCCCC(=O)N1C[C@H]2CCCC[C@]21c1ccccc1 374607976 WAQYTURDTKQWGW-QUCCMNQESA-N 315.457 4.120 0 50 DIAA C/C(=C\c1nnc([C@@H]2CCCOC2)o1)c1ccccc1Cl 886065775 TYBLEXKRGSLDAR-LMMOQWNQSA-N 304.777 4.178 0 50 DIAA Cc1cc(OCC(=O)Nc2cccc(F)c2)ccc1C(C)C 142394 IXRQNRNKPQJSRE-UHFFFAOYSA-N 301.361 4.275 0 50 DIAA CC[C@@H](c1ccccc1)c1nc(-c2ccc(OC)c(OC)c2)no1 310948 PEHIBXOHTWHKQR-HNNXBMFYSA-N 324.380 4.296 0 50 DIAA COc1ccc2c(Cl)c(C(=O)Nc3cc(C)on3)sc2c1 437978 UKIQEMMGZULELC-UHFFFAOYSA-N 322.773 4.112 0 50 DIAA FC(F)(F)Oc1cc(Br)ccc1Br 2556117 WVMFAEDJOGXROT-UHFFFAOYSA-N 319.902 4.110 0 50 DIAA CCn1c([C@H](C)Oc2ccc(Cl)cc2Cl)n[nH]c1=S 6710966 UBDOXXWEGROOKO-ZETCQYMHSA-N 318.229 4.407 0 50 DIAA CC(C)c1nc(CN(C)Cc2ccc(O)c(Cl)c2)cs1 77323141 WJPLRKYCSGQUSA-UHFFFAOYSA-N 310.850 4.258 0 50 DIAA Cc1ncsc1CCC(=O)N1CCCCC[C@@H]1c1ccco1 97522493 QZYRALCHNXWEFQ-CQSZACIVSA-N 318.442 4.121 0 50 DIAA CC(C)=C1CC[C@](C)(COC(=O)[C@@]23CC[C@@H](CC2=O)C3(C)C)C1 216506101 IUYXPHCGNUPIQJ-RYGJVYDSSA-N 318.457 4.452 0 50 DIAA Cc1nn(C)cc1-c1csc(-c2c(F)cccc2Cl)n1 328591247 CTJKOBHGONMEBQ-UHFFFAOYSA-N 307.781 4.312 0 50 DIAA CN(C)C(=O)c1cccnc1-c1cccc(-c2ccccc2)c1 1239651796 BVRNSSZWHSMLNQ-UHFFFAOYSA-N 302.377 4.117 0 50 DIAA Cc1ccc2nc(O)c(-c3nccn3[C@H](C)C(F)(F)F)cc2c1 1857691557 QAQNSTZDBIUFJQ-SNVBAGLBSA-N 321.302 4.236 0 50 DIAA C[C@H](NCc1c[nH]nc1C(C)(C)C)c1cc2ccccc2cn1 2325820494 AKGHNWCVSHIABN-ZDUSSCGKSA-N 308.429 4.106 0 50 DIAA O=c1sc2ccccc2n1Cc1csc(C(F)(F)F)c1 2325821426 NJHMZTKLXGOUDA-UHFFFAOYSA-N 315.341 4.192 0 50 DIAA Cn1c(CNc2cc(Cl)ccc2Cl)nc2ccccc21 103945 ZQMZRHDICAIAPU-UHFFFAOYSA-N 306.196 4.492 0 50 DIAA Cc1sc2nc(SCc3ccccc3)nc(N)c2c1C 123046 ZTBMCLCDGBCSLE-UHFFFAOYSA-N 301.440 4.183 0 50 DIAA Cc1cc(O[C@@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 150790 BJKGZCZRXWBSPX-ZDUSSCGKSA-N 309.837 4.173 0 50 DIAA CCOc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 262093 XYOOLAFLSROOJM-DHZHZOJOSA-N 301.773 4.391 0 50 DIAA Cc1cc(C)c(OCC(=O)Nc2ccccc2C)c(Cl)c1 443563 UHWIVXIMUVGYKY-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CC(C)(C)c1ccc(C(=O)Oc2cc(=O)oc3ccccc23)cc1 458702 UBHSEUIXJJTGHQ-UHFFFAOYSA-N 322.360 4.310 0 50 DIAA Cc1ccc(NC(=O)CSCc2ccc(F)cc2)cc1C 615681 HRDVLZYPSYLNPT-UHFFFAOYSA-N 303.402 4.314 0 50 DIAA CCN(CC)CCOC(=O)[C@H](c1ccccc1)C1CCCCC1 2003702 AGJBLWCLQCKRJP-LJQANCHMSA-N 317.473 4.236 0 50 DIAA biogenic,world CC(C)CCOC[C@@H](O)Cn1c2ccccc2c2ccccc21 2493585 XCQSEATZXKQYEI-INIZCTEOSA-N 311.425 4.218 0 50 DIAA Clc1ccc(CSc2nnc(-c3ccccn3)o2)cc1 4488124 FGQKMDBVEZZLGH-UHFFFAOYSA-N 303.774 4.077 0 50 DIAA CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O 4845733 NLIVGMUSTNNFES-TUOMEMKJSA-N 301.820 4.236 0 50 DIAA CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1 9879993 VLEGNXWFTPGWPI-UHFFFAOYSA-N 313.397 4.129 0 50 DIAA CC(C)(C)CN1CCC(c2[nH]ncc2Cc2ccccc2)CC1 12242560 JALWBETWEDJTLO-UHFFFAOYSA-N 311.473 4.226 0 50 DIAA CC[C@H](NC(=O)c1c(C)noc1C)c1ccc(C(C)C)cc1 13746770 AQHZWTSDJMQLLJ-INIZCTEOSA-N 300.402 4.296 0 50 DIAA COc1cccc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)c1 36620460 UCPQLZKYRXINET-KRWDZBQOSA-N 314.360 4.203 0 50 DIAA COc1ccc(-c2nccn2[C@@H](C)CCc2ccco2)cc1O 72440854 BXGXVMJBZROHSU-ZDUSSCGKSA-N 312.369 4.051 0 50 DIAA FC(F)(F)c1nccc(N2CCC[C@@H](c3ccccc3)CC2)n1 92099385 MMJONGHYEZLUMU-CQSZACIVSA-N 321.346 4.270 0 50 DIAA C/C(=C\C(=O)O[C@H](C)C(=O)c1cc(C)c(C)cc1C)C1CC1 222132379 SOWQQXWHAOBBTL-NRMKIYEFSA-N 300.398 4.083 0 50 DIAA C[C@]1(C(=O)Nc2ccc(O)cc2Cl)CCc2ccccc2C1 616940639 AQYNFWVMFXHZQI-SFHVURJKSA-N 315.800 4.179 0 50 DIAA Clc1ccc(Oc2ccc(NCC3[C@@H]4COC[C@@H]34)cc2)cc1 2325863274 CDSDUCXBDXPATA-ROUUACIJSA-N 315.800 4.437 0 50 DIAA C[C@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 184887 ORRNZIMGAGYDTA-NSHDSACASA-N 324.207 4.250 0 50 DIAA O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccco1 308599 DDDPSTLQGDBNPN-UHFFFAOYSA-N 322.295 4.479 0 50 DIAA Cc1nn(C(=O)C2CC2)c(C)c1Sc1ccc(Cl)cc1 621402 MUWZYMATJKPWEO-UHFFFAOYSA-N 306.818 4.355 0 50 DIAA CCOC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1 1185730 JKAQWGATUYMTAA-UHFFFAOYSA-N 306.365 4.464 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)CCCOc1ccccc1 1779464 SRTXZQGIVMKCMA-UHFFFAOYSA-N 303.789 4.446 0 50 DIAA CCOP(=O)(Cc1ccc(Br)cc1)OCC 2547807 IPTXXSZUISGKCJ-UHFFFAOYSA-N 307.124 4.215 0 50 DIAA in-vitro S=c1[nH]nc(CNc2ccc(Cl)cc2)n1-c1ccccc1 13483151 KVVWIFYJIJRDIF-UHFFFAOYSA-N 316.817 4.195 0 50 DIAA CCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 18107208 APGAOWDCGIZQCE-UHFFFAOYSA-N 310.349 4.345 0 50 DIAA biogenic,in-vitro COc1ccccc1NC(=O)N1CCC[C@H]1c1ccccc1C 36620771 REXLEKJAOWVRBA-KRWDZBQOSA-N 310.397 4.373 0 50 DIAA Cc1ccc([C@H]2CC(=O)Nc3c2cnn3C2CCCC2)cc1C 72117894 KKIFNQGBADSWBO-MRXNPFEDSA-N 309.413 4.089 0 50 DIAA C[C@H]1C2=C([C@H](C)C[C@@H]1S(=O)(=O)c1ccccc1)[C@H]1C=C[C@H]2C1 101002918 ILNDWVYKQRIFHI-KDEOKCCVSA-N 314.450 4.007 0 50 DIAA Clc1cnccc1CN1CCCC[C@H]1CCc1ccccn1 215069627 RPEJDNOCRZLESO-KRWDZBQOSA-N 315.848 4.117 0 50 DIAA CCC[C@@H](NCc1sccc1Cl)c1nnc2ccccn12 225610101 IODYEEFRAWEUJO-GFCCVEGCSA-N 320.849 4.075 0 50 DIAA CC[C@H](NC[C@@H](CO)Cc1ccccc1C)c1ccccc1F 2325727904 KUXQWCSEGBXBMY-JXFKEZNVSA-N 315.432 4.026 0 50 DIAA Cc1cnc(N2CCC[C@]2(C)Cc2cc(Cl)cs2)nc1 2325829212 CHWNJPPIBRRPPM-OAHLLOKOSA-N 307.850 4.102 0 50 DIAA O=C(/C=C/c1ccccc1)N(c1ccccn1)C1CCCCC1 306650 HSBFLGYFGMAAOD-CCEZHUSRSA-N 306.409 4.461 0 50 DIAA NC(=O)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1 1170992 GIWLBGBTVQMUNC-UHFFFAOYSA-N 321.267 4.009 0 50 DIAA Cc1sc2ncn3nc([C@H]4C[C@@H]4c4ccccc4)nc3c2c1C 2808689 BXGFPNXNEPLFSP-KGLIPLIRSA-N 320.421 4.227 0 50 DIAA Cc1sc2ncn3nc([C@@H]4C[C@@H]4c4ccccc4)nc3c2c1C 2808690 BXGFPNXNEPLFSP-ZIAGYGMSSA-N 320.421 4.227 0 50 DIAA COc1ccc(Cl)cc1NC(=O)NCCCc1ccccc1 2856836 WATVTOAFLGSJMA-UHFFFAOYSA-N 318.804 4.103 0 50 DIAA C[C@@H](Sc1ccc2ccccc2n1)C(=O)NCc1ccccc1 5627034 LWDJYQBIUTVQKJ-CQSZACIVSA-N 322.433 4.032 0 50 DIAA Cc1cccc(NC(=O)c2sc(-c3cccnc3)nc2C)c1 16647966 CHMTVFWOFCHPPS-UHFFFAOYSA-N 309.394 4.074 0 50 DIAA CC(=O)C(=N/Nc1ccccc1)/C(C)=N\[C@H](C)c1ccccc1 22588716 HGYQILNPJXHBSR-XKOHSDLESA-N 307.397 4.266 0 50 DIAA CC(C)C[C@@H](C)N1CCC(n2cc(C3CCCCC3)nn2)CC1 48229021 NEEBMHPHSICISK-MRXNPFEDSA-N 318.509 4.397 0 50 DIAA CC[C@H](c1nc(Cc2ccccc2Cl)no1)N(CC)CC 170606728 QDXCDWOIQJJAMG-CQSZACIVSA-N 307.825 4.107 0 50 DIAA O[C@@H](CN1CCC[C@H]1c1cccs1)c1ccccc1Cl 242346928 ZKGAVHXHAOLNLC-GJZGRUSLSA-N 307.846 4.272 0 50 DIAA Cc1cc(C)c(C(=O)Nc2cccc3c2ccn3C(C)C)c(O)n1 252490346 KQERHKPLAYQGJV-UHFFFAOYSA-N 323.396 4.192 0 50 DIAA CCOP(=O)(Cc1cnc(N(C)C)c2ccccc12)OCC 1776004123 KCPMFESHTNHSNR-UHFFFAOYSA-N 322.345 4.067 0 50 DIAA Cc1sccc1CNC(=O)c1ccc(Oc2ccncc2)cc1 1875338655 GAHOHHNEMXBBJU-UHFFFAOYSA-N 324.405 4.174 0 50 DIAA CCNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 68294 DPDVNFWAHUFMTN-UHFFFAOYSA-N 310.784 4.305 0 50 DIAA Cc1ccc(C)c(NC(=O)Cn2c(C)c(C=O)c3ccccc32)c1 310083 VBSLGZDEKRBTEV-UHFFFAOYSA-N 320.392 4.018 0 50 DIAA COC(=O)c1cc(-c2ccccc2OC(C)C)nc2ccccc12 372403 DOAGBYKOKAGUMX-UHFFFAOYSA-N 321.376 4.476 0 50 DIAA CN(C)CCOCCOc1ccc(C(C)(C)CC(C)(C)C)cc1 1592053 YVXDVQJWLGIVOL-UHFFFAOYSA-N 321.505 4.357 0 50 DIAA CSc1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1 1741622 GSHHIRFEIBKXGB-UHFFFAOYSA-N 300.383 4.255 0 50 DIAA CC[C@@H](C)NCCOc1ccc2ccccc2c1Br 2822802 JFELWGTXQIMGPO-GFCCVEGCSA-N 322.246 4.369 0 50 DIAA CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 4532989 YLFRRPUBVUAHSR-ZQEALURDSA-N 314.469 4.435 0 50 DIAA biogenic COc1ccc(/C=C(/C(=O)NC(C)(C)C)c2ccccc2)cc1 4819335 SGLJBCSWJNBQTL-NBVRZTHBSA-N 309.409 4.151 0 50 DIAA Cc1ccc(SCC(=O)Nc2ccc(OC(F)F)cc2)cc1 4841814 QRODSYLNZOSZMS-UHFFFAOYSA-N 323.364 4.327 0 50 DIAA COc1ccc(Cl)cc1-c1noc(CCc2ccccc2)n1 6704627 WTBIDXLNKUOTBH-UHFFFAOYSA-N 314.772 4.184 0 50 DIAA COc1cccc(NC(=O)N2CCC[C@@H]2c2ccccc2F)c1 36620437 LNCHQZIPQVRSTD-QGZVFWFLSA-N 314.360 4.203 0 50 DIAA COC(=O)c1sc(-c2c(Cl)cccc2Cl)nc1C 134354270 UDFSRELXNJODMA-UHFFFAOYSA-N 302.182 4.212 0 50 DIAA Cc1ncsc1CN(C)Cc1cccc(OC2CCCC2)c1 179426245 ICRZTAJDSSGDBG-UHFFFAOYSA-N 316.470 4.405 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N1CCCCC[C@@H]1C(C)C 239869308 CYBNATSYQBPOTE-OAHLLOKOSA-N 306.450 4.222 0 50 DIAA CCN(Cc1ccc2[nH]ccc2c1)Cc1cnn(C(C)(C)C)c1 252492165 MEPTXBRJZPIANB-UHFFFAOYSA-N 310.445 4.142 0 50 DIAA Cc1nc2cc(Cl)c(NC(=O)c3cncc(F)c3)cc2s1 390834086 RQBCOTGLUMRPTR-UHFFFAOYSA-N 321.764 4.045 0 50 DIAA CC(C)[C@@H]1C[C@H](N[C@@H](Cc2ccccn2)c2ccccc2)CCO1 408514146 HAWSCTVRCKYSRB-HKBOAZHASA-N 324.468 4.159 0 50 DIAA Cc1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1F 485075599 FOTAGBIRVHLILJ-UHFFFAOYSA-N 307.390 4.058 0 50 DIAA CN(C)Cc1ccc([C@@H]2CCCN2C2Cc3ccccc3C2)cc1 1506416312 FOPONWYAAVWDNK-QFIPXVFZSA-N 320.480 4.053 0 50 DIAA CCS[C@H]1CCCC[C@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1670120429 PACGMGHMHWBIBZ-HZMVEIRTSA-N 324.534 4.319 0 50 DIAA CC1=CC(C)(C)Nc2ccc(OC(=O)COc3ccccc3)cc21 75409 CLUHLYUWVGPJPV-UHFFFAOYSA-N 323.392 4.278 0 50 DIAA COc1ccc(CNC(=S)Nc2ccc(Cl)cc2C)cc1 305970 XSWMAKHGBJHADN-UHFFFAOYSA-N 320.845 4.144 0 50 DIAA CC(=O)c1ccccc1OCCCCN1C[C@@H](C)C[C@H](C)C1 4869883 AKHCKIKZYYLORN-HOTGVXAUSA-N 303.446 4.026 0 50 DIAA CC(C)(C)[C@@H]1CCc2sc(C(=O)Nc3ccon3)cc2C1 12381387 LMQWGMOHCKLNMM-LLVKDONJSA-N 304.415 4.139 0 50 DIAA Cc1sc2nc3sc(C4CCCCC4)nn3c(=O)c2c1C 17055092 ZVYWQNVCBUBFTI-UHFFFAOYSA-N 319.455 4.030 0 50 DIAA CCn1ncc2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc21 20615841 QTNQYSOKOUTVJD-UHFFFAOYSA-N 321.302 4.146 0 50 DIAA Cc1ccc2oc(CN3CCC[C@H](Cn4ccnc4)C3)c(C)c2c1 72133500 CLDIPBSGDSYXDI-KRWDZBQOSA-N 323.440 4.158 0 50 DIAA COc1cc(CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc(OC)c1 100418517 RHCCRUCNVPEFGH-BEFAXECRSA-N 303.446 4.104 0 50 DIAA Oc1cc(-c2ccccc2)nn1-c1ccc(Br)cc1 100758610 HYRCVWDIUZJCAK-UHFFFAOYSA-N 315.170 4.007 0 50 DIAA Cc1ccc(NC(=O)OC(C)(C)C)cc1N[C@H](C)[C@H]1CCOC1 179746612 LXDKYTFSQKOXMN-KGLIPLIRSA-N 320.433 4.179 0 50 DIAA C[C@H]1CN(C(=O)c2ccc(C3CCOCC3)cc2)c2ccccc21 630749899 LHUZMCVPWMLETC-HNNXBMFYSA-N 321.420 4.345 0 50 DIAA CCOC(=O)[C@](C)(CC)C(=O)c1cc(Cl)c(F)c(Cl)c1 2325899859 BAYWMAJXXFAIBW-CQSZACIVSA-N 321.175 4.295 0 50 DIAA COc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12 71205 VVULCOZXXYCCBI-UHFFFAOYSA-N 309.346 4.078 0 50 DIAA biogenic Cc1cc(O[C@@H](C)c2nc(-c3ccncc3)no2)ccc1Cl 4842344 WWMHOLPKZRPYEJ-NSHDSACASA-N 315.760 4.233 0 50 DIAA CCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C 5628593 CNAPVHKFGAGJRK-UHFFFAOYSA-N 314.410 4.241 0 50 DIAA Cc1cccc(O[C@H](C)C(=O)Nc2cccc3c2CCCC3)c1 6690946 DDDQRLJBOLHTTJ-OAHLLOKOSA-N 309.409 4.280 0 50 DIAA CC(C)(C)CN1CCC[C@H](c2n[nH]cc2-c2ccc(F)cc2)C1 15069763 OFFUGHOQBXGIFF-HNNXBMFYSA-N 315.436 4.441 0 50 DIAA O=C(Nc1cccc(Br)c1)C1[C@H]2CCC=CCC[C@H]12 16672010 VFJLLVDFJAJOKF-KBPBESRZSA-N 320.230 4.380 0 50 DIAA Nc1nc(CSc2nc(-c3ccc(F)cc3)cs2)cs1 22309565 DUJZWOMIHLZRRF-UHFFFAOYSA-N 323.443 4.280 0 50 DIAA O=C(C1CCCC1)N1CCC[C@H](CCc2cccc(F)c2)C1 67742825 JDAOZYMUYIQFKJ-MRXNPFEDSA-N 303.421 4.187 0 50 DIAA Cc1ccc(-c2cc(O)c3c(c2)CN(C(C)C)CCO3)s1 67770718 QWXWJRCIOPWULQ-UHFFFAOYSA-N 303.427 4.032 0 50 DIAA C/C(=C\c1ccccc1)CN1CC[C@H](c2ccccc2C(=O)O)C1 72122444 GQWFOELNNKDAQB-QCUIPMNBSA-N 321.420 4.278 0 50 DIAA O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC[C@H]1c1cccnc1 73080658 CBUHXEHBZSLNKW-ILCGBQQYSA-N 324.468 4.352 0 50 DIAA O=C(Nc1cccc(Br)c1F)OCc1ccccc1 74937740 INRWHGLHCPGDKM-UHFFFAOYSA-N 324.149 4.337 0 50 DIAA in-vitro CCCC[C@H](c1cccnc1)N(C)C(=O)c1cc(C(C)C)on1 82158539 YPTNPIXGVGSNSF-MRXNPFEDSA-N 315.417 4.197 0 50 DIAA O=C1CCC=C(O)[C@H]1[C@H]1c2ccccc2Oc2ccc(F)cc21 100671665 HYRDQLSRNDNBML-RBUKOAKNSA-N 310.324 4.484 0 50 DIAA CC[C@@H](Nc1ccc2c(c1)CC(=O)N2)c1ccc(F)cc1F 160920332 AIVTYKSNGULLRH-OAHLLOKOSA-N 302.324 4.023 0 50 DIAA CCCCN1C(=O)c2ccccc2[C@@H]1N[C@@H]1CCC[C@H](C)[C@H]1C 248208404 BZTJMQNXRYPGBG-OSGQAZFXSA-N 314.473 4.355 0 50 DIAA CCNc1cc(-c2nc(-c3c[nH]c4ccccc34)cs2)ccn1 328596139 UYJDULQBOINYNR-UHFFFAOYSA-N 320.421 4.785 0 50 DIAA C[C@H](c1ncccn1)N1CCC(c2cccc(Cl)c2)CC1 930290951 QLALEGLQONDIDN-CYBMUJFWSA-N 301.821 4.071 0 50 DIAA CCC(CC)n1nc(C(=O)NCC(CC)(CC)CC)cc1C 1127079754 XOBPPGFZJITPEE-UHFFFAOYSA-N 307.482 4.499 0 50 DIAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@@H]2C[C@]2(C)C1 1772809541 DTHJDMKFOQDDQW-KPZWWZAWSA-N 315.800 4.390 0 50 DIAA C[C@](O)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F 1875266129 KGIUJKHRDXIXQK-NSHDSACASA-N 316.241 4.178 0 50 DIAA Cc1c(F)cccc1C(=O)N(CC(F)F)c1ccccc1F 2325817595 DRNOBKJDCQUIMH-UHFFFAOYSA-N 311.278 4.185 0 50 DIAA CC(C)c1cc(CN2CC[C@H](c3ccccc3)CCC2=O)no1 2356142058 BOXJBDGURUJSBJ-MRXNPFEDSA-N 312.413 4.094 0 50 DIAA Cc1ccc(C)c(NCC(=O)c2ccc(Br)cc2)c1 287755 BUGUBRRKBUYIRU-UHFFFAOYSA-N 318.214 4.361 0 50 DIAA CCc1ccccc1NC(=O)c1cc(-c2ccc(OC)cc2)on1 423647 SCCJAVQNBKPLEC-UHFFFAOYSA-N 322.364 4.165 0 50 DIAA CCOc1cc(CNCc2ccccc2)cc(Cl)c1OCC 4657532 CETMRBZMRPTYFP-UHFFFAOYSA-N 319.832 4.427 0 50 DIAA Cc1cc(N2CCN(c3ccccc3)CC2)nc2cc(F)ccc12 4982150 QRZIJVMPAZFDNW-UHFFFAOYSA-N 321.399 4.009 0 50 DIAA CN1C[C@@H](C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2F)C1 5525671 LHJBCLDBYVWZGT-JKSUJKDBSA-N 317.791 4.007 0 50 DIAA COc1cccc(N2CCN(CC[C@@H](C)c3ccccc3)CC2)c1 6248328 VXKXRZJLYIOSDF-GOSISDBHSA-N 324.468 4.011 0 50 DIAA Fc1ccccc1COc1ccccc1CNCc1ccccn1 6703834 ZOTAJFKNCQDEPD-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA CCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCC)c1O 13650351 JRHOSBCIYWDGHN-UHFFFAOYSA-N 322.401 4.329 0 50 DIAA in-vitro CCn1c([C@@H](C)Oc2cc(C)c(Cl)c(C)c2)n[nH]c1=S 17032396 HZZZPAHRNCNECH-SNVBAGLBSA-N 311.838 4.371 0 50 DIAA CC[C@@H](C)N(Cc1sccc1C)C(=O)CCc1ccncc1 55253508 XSMWSGHAXASUJN-OAHLLOKOSA-N 316.470 4.211 0 50 DIAA Cc1noc(C)c1-c1nccn1CCc1ccccc1Cl 67741860 QQIPKQIFSDOGJD-UHFFFAOYSA-N 301.777 4.051 0 50 DIAA Cc1cc(Cl)cc(C)c1NC(=O)NCc1nccn1C(C)C 95503598 SZTIIRBKDVPTJM-UHFFFAOYSA-N 320.824 4.056 0 50 DIAA C[C@](N)(c1ccc(Cl)cc1)[C@@](C)(N)c1ccc(Cl)cc1 116483004 LWRJAHOWKXOLSQ-HOTGVXAUSA-N 309.240 4.041 0 50 DIAA C[C@@H](NC(=O)c1cc2sccc2[nH]1)c1cc2ccccc2o1 170610210 OIFDUOAGOJZRKR-SNVBAGLBSA-N 310.378 4.467 0 50 DIAA CCc1cc(CN(C)Cc2ccc3cccc(Cl)c3n2)on1 214952372 HJEDODQFEMQZCT-UHFFFAOYSA-N 315.804 4.071 0 50 DIAA Cc1ccc(-c2nnc(N(C)[C@H](C)c3ccccc3)n2C)s1 225688049 TZWNSRSGNYRHCB-CYBMUJFWSA-N 312.442 4.049 0 50 DIAA CC(C)(C)[C@H](N[C@H]1CCN2CCC[C@H]2C1)c1ccc(F)cc1 242106280 WIJOYLPNTPBLHK-OKZBNKHCSA-N 304.453 4.129 0 50 DIAA CC(C)c1ncc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)s1 242389385 ZWRREJQCJQBONZ-UONOGXRCSA-N 306.475 4.451 0 50 DIAA Cc1cccc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)c1 244647026 GTOXLWVKYOYTEF-SFTDATJTSA-N 312.501 4.224 0 50 DIAA Cc1cc2cc(CN[C@H]3CCO[C@@H]3c3cccnc3)oc2cc1C 343380522 BGKOYZCCUKZWCE-AZUAARDMSA-N 322.408 4.064 0 50 DIAA COc1ccc(-c2ccccc2-c2nnc(C)o2)c2cccnc12 426574718 LDUGCSSCJNXBSE-UHFFFAOYSA-N 317.348 4.269 0 50 DIAA O=C(Nc1nccs1)c1sc2cccc(F)c2c1Cl 471156 MUZGZWFAXVKLKF-UHFFFAOYSA-N 312.778 4.403 0 50 DIAA COc1nc(C)ccc1-c1noc(-c2ccc(C(C)(C)C)cc2)n1 498629 RTLHKSFZBUXZBM-UHFFFAOYSA-N 323.396 4.413 0 50 DIAA C[C@H](NC(=O)CCCOc1ccc(Cl)cc1)c1ccccc1 1773610 JDEZFNQOUZSGDO-AWEZNQCLSA-N 317.816 4.376 0 50 DIAA CCCOc1ccc(-c2nc(OCC)c3ccccc3n2)cc1 2501644 XHPCNZXFQWWFJX-UHFFFAOYSA-N 308.381 4.484 0 50 DIAA COc1ccccc1OCCCCCOc1ccccc1OC 2880522 YJMBJULDAYPIQT-UHFFFAOYSA-N 316.397 4.332 0 50 DIAA C[C@H]1CN(C(=O)Nc2ccc(F)cc2)C2(CCCCCC2)O1 4108194 LCHUXEFIYYSUQH-ZDUSSCGKSA-N 306.381 4.129 0 50 DIAA COc1ccc(CNC2CCCCCC2)cc1Br 4685548 NUEXFUILIXPGOV-UHFFFAOYSA-N 312.251 4.270 0 50 DIAA Cc1scc(C(=O)NCc2ccccn2)c1-c1ccccc1 4748830 OHZHMKDIUVBIKA-UHFFFAOYSA-N 308.406 4.049 0 50 DIAA CC[C@@H](NC(=O)c1c(C)noc1C)C12CC3CC(CC(C3)C1)C2 13330742 KSVFZLPPRMDOCE-LZUXJJCOSA-N 316.445 4.016 0 50 DIAA CCN(CC)CCCNC(=N)[C@@H](C)c1ccc(CC(C)C)cc1 25504002 PGOMMNOHXDTPOT-KRWDZBQOSA-N 317.521 4.287 0 50 DIAA O=c1c2ccc(-c3cccc(Cl)c3)nc2[nH]n1-c1ccccc1 32087918 COZDIVBNNLYXAZ-UHFFFAOYSA-N 321.767 4.034 0 50 DIAA c1ccc2c(CN3CCN([C@H]4C[C@H]5CC[C@H]4C5)CC3)cccc2c1 101674743 PJPDUEXDCPPVHM-JLMWRMLUSA-N 320.480 4.146 0 50 DIAA COCC[C@@H]1CCCCN1Cc1c(F)ccc(Cl)c1F 216007018 ZMQOAVBOKYRVBW-NSHDSACASA-N 303.780 4.009 0 50 DIAA CC(C)c1nc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)cs1 252550675 SXHPDTBWEXKWKM-HIFRSBDPSA-N 306.475 4.451 0 50 DIAA C1=CC[C@H](COc2ccc(CNCc3ccncc3)cc2)CC1 299790611 CBKSUCWKUQMCGD-IBGZPJMESA-N 308.425 4.107 0 50 DIAA O=Cc1cn(Cc2ccccc2)c2c(Br)cccc12 306961127 ALXQJHFSKCPDKV-UHFFFAOYSA-N 314.182 4.265 0 50 DIAA O=C(Nc1ccccc1O)c1cccc(Nc2ccccc2)c1 605331333 VJGQSWFFFGROCU-UHFFFAOYSA-N 304.349 4.388 0 50 DIAA c1ccc([C@H](CC2CCC2)N[C@@H]2COCc3ncccc32)cc1 888101079 YQDUKRNXPURFRL-AZUAARDMSA-N 308.425 4.174 0 50 DIAA Cc1cnc(N[C@@H](C)c2ccccc2C(F)(F)F)nc1N(C)C 1529174621 WCPGSZBVMFUPTD-NSHDSACASA-N 324.350 4.043 0 50 DIAA Cc1cc(C)c(NC(=O)OC(C)(C)C)cc1Br 1772572665 PVQBPSQJPOTIGN-UHFFFAOYSA-N 300.196 4.413 0 50 DIAA Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1Cl 43056 QBDDBZFWPGKFMY-QPJJXVBHSA-N 315.756 4.029 0 50 DIAA CCOC(=O)c1c(NC(C)=O)sc2cc(C(C)(C)C)ccc12 68101 MGKBWSKIRKCLIJ-UHFFFAOYSA-N 319.426 4.334 0 50 DIAA Cc1ccc(Sc2c(CO)c(-c3ccccc3)nn2C)cc1 168660 BALJAALTXMAPOH-UHFFFAOYSA-N 310.422 4.039 0 50 DIAA O=C(OCc1cnc(Cl)s1)c1cccc(Cl)c1Cl 1392613 HHAXGYKWAMWSJK-UHFFFAOYSA-N 322.600 4.460 0 50 DIAA CCNc1nc(Sc2ccc(F)cc2)cc(C(F)(F)F)n1 1396714 VOVYJRQSBKJRBQ-UHFFFAOYSA-N 317.311 4.218 0 50 DIAA COCc1nc2ccccc2n1CCCCOc1ccccc1C 1926910 CHCMZRXPZTWDPN-UHFFFAOYSA-N 324.424 4.350 0 50 DIAA O=C(NCc1ccncc1)c1sc2cccc(F)c2c1Cl 16602812 TZQSJTRJRKCUFY-UHFFFAOYSA-N 320.776 4.019 0 50 DIAA CC(C)c1cc([C@H]2CCCN2C(=O)Nc2cccc(F)c2)on1 64985196 AMYCKHOVJQXGSU-OAHLLOKOSA-N 317.364 4.306 0 50 DIAA C[C@@H](CCn1cccn1)n1ccnc1-c1cc2ccccc2o1 67643606 WAHJBMUPJJLSGX-AWEZNQCLSA-N 306.369 4.144 0 50 DIAA C[C@H](Nc1ccc2c(c1)CCCC(=O)N2)c1ccc(F)cc1F 112543176 JXOMCZJJMGSOHW-NSHDSACASA-N 316.351 4.413 0 50 DIAA C[C@@H](NCC1CCCCC1)c1cccc(N2CCCC2=O)c1 237420243 GGISHNHSLFJGBV-OAHLLOKOSA-N 300.446 4.044 0 50 DIAA Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 241588089 OZLZGUXDBDHJOA-YXWQFLTLSA-N 301.430 4.154 0 50 DIAA CCC[C@@H]1c2ccccc2CCN1C(=O)[C@@H]1C[C@H]1c1cccnc1 241588430 PDCMQJCRBWHSHZ-XUVXKRRUSA-N 320.436 4.111 0 50 DIAA CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(Cl)cc1Cl 248026284 MFCPDRXLSFEJIH-NUEKZKHPSA-N 314.256 4.291 0 50 DIAA C[C@@H](O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253611224 AGHPIIDSYAFAJL-QCGFGCFZSA-N 316.485 4.227 0 50 DIAA Clc1oc2ccccc2c1CO[C@@H]1CCCc2c[nH]nc21 622019538 ZWAKHOSRENEPNZ-CQSZACIVSA-N 302.761 4.404 0 50 DIAA CCC[C@@H]1C=CCN1Cc1cc(CN2CCCCC2)cs1 822804637 ZIVYYUCPJHRFEE-QGZVFWFLSA-N 304.503 4.275 0 50 DIAA CC(C)Cc1ccc(CN2CCC(c3ccnc(O)c3)CC2)cc1 1772813055 UQTZQQCXGPBDNL-UHFFFAOYSA-N 324.468 4.365 0 50 DIAA CC1(C)CN(Cc2ccc3[nH]ccc3c2)C[C@@]2(C[C@H]3CC[C@H]2C3)O1 2325871560 QETQXLCCQWZYBK-UQASEVPWSA-N 324.468 4.338 0 50 DIAA C[C@@H](CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1 183284 GPNQMDLKARMLTR-KRWDZBQOSA-N 312.432 4.142 0 50 DIAA CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1 211871 QCRPKOHYKUUKLF-UHFFFAOYSA-N 324.424 4.326 0 50 DIAA COc1ccccc1O[C@@H](C)C(=O)Nc1ccc2ccccc2c1 314978 OCSPGMJKKQSYOJ-AWEZNQCLSA-N 321.376 4.254 0 50 DIAA COc1ccc(C(=O)[C@@H](CN2CCCCC2)c2ccccc2)cc1 346098 AWFRFXXLSFRWKY-FQEVSTJZSA-N 323.436 4.148 0 50 DIAA CCC(=O)n1nc(-c2ccccc2)nc1SCc1ccccc1 350088 LZEAUINFALZWIV-UHFFFAOYSA-N 323.421 4.288 0 50 DIAA O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1CCCC[C@H]1C(=O)O 448821 CGJKOWLPAZYPHW-ZWKOTPCHSA-N 323.392 4.183 0 50 DIAA CC(C)CN(CC(C)C)C(=O)c1ccccc1Br 449698 ZMYJDCDBJKVCDW-UHFFFAOYSA-N 312.251 4.203 0 50 DIAA COc1ccc(Br)cc1C(=O)Nc1ccccc1C 450932 SZBQULYIBMBBDK-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA Cc1ccccc1O[C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 1065111 IMTCCLIUMKZZPR-LBPRGKRZSA-N 323.314 4.420 0 50 DIAA CCCNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 2726278 LJPBBMBHXGHNEK-UHFFFAOYSA-N 320.392 4.050 0 50 DIAA biogenic Cc1nc(-c2ccccc2)nc2nc(-c3ccccc3)nc(C)c12 2885610 YKNPDVQMIGLDDQ-UHFFFAOYSA-N 312.376 4.371 0 50 DIAA C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C 3881977 UXYRZJKIQKRJCF-TZPFWLJSSA-N 304.474 4.205 0 50 DIAA endogenous,in-man CCC1CCC(NC2CCN(Cc3ccccc3)CC2)CC1 4985502 IGRBQOFMAHZQMB-UHFFFAOYSA-N 300.490 4.209 0 50 DIAA CCC(=O)Nc1cc(C)c(O)c(-c2nc3ccccc3s2)c1 4988447 QKCGYGPAVUQHSN-UHFFFAOYSA-N 312.394 4.326 0 50 DIAA Cc1ccc(C)c(-n2c(Cc3cccs3)n[nH]c2=S)c1 5926280 CKEXVAZYWXTRRL-UHFFFAOYSA-N 301.440 4.199 0 50 DIAA Cc1c(C(=O)NCCCc2ccccc2)oc2c(F)cccc12 11842710 GLAJGAAQRSUXSG-UHFFFAOYSA-N 311.356 4.243 0 50 DIAA C[C@H]1CCCC[C@H]1NC(=O)Nc1ccccc1Br 13746068 FRKJRKPEXLHWHR-CMPLNLGQSA-N 311.223 4.149 0 50 DIAA Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3C)s2)cc1 17146011 GSYGAUONWSKCRR-UHFFFAOYSA-N 324.409 4.466 0 50 DIAA FC(F)(F)[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2ccnn21 20616529 RHTKMLZRKWAMSH-GHMZBOCLSA-N 301.699 4.197 0 50 DIAA CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1 21298132 ILXRSCZVHSZGCS-UHFFFAOYSA-N 304.397 4.378 0 50 DIAA in-vitro CCc1onc(C)c1[C@@H]1CCCN1C(=O)Nc1ccccc1C 33270617 XQMYBXWLXNIJTQ-HNNXBMFYSA-N 313.401 4.223 0 50 DIAA CC(C)CC[C@H](C)N1CCC(n2cc(C3CCCC3)nn2)CC1 55061006 ADJPWUSZKISVHJ-INIZCTEOSA-N 318.509 4.397 0 50 DIAA Cc1cccc(-c2nccn2CCc2csc(C(C)C)n2)n1 77440895 QTMBBCFHLHWKNI-UHFFFAOYSA-N 312.442 4.076 0 50 DIAA Cc1cccc(F)c1NC(=O)N1CCC(c2nccs2)CC1 253430304 XUTVRMBXMBBMDP-UHFFFAOYSA-N 319.405 4.002 0 50 DIAA C[C@H](Cc1nc(C2(Cl)CC2)cs1)n1cc(Cl)cn1 408524134 QMLOESXGYQXZTN-MRVPVSSYSA-N 302.230 4.025 0 50 DIAA FC(F)(F)c1cc(Br)cnc1OC1CCCC1 616567965 OIMJPOUGNQGEKF-UHFFFAOYSA-N 310.113 4.184 0 50 DIAA Cc1cc(O)nc2ccc(NC(=O)[C@@H](C)c3ccsc3)cc12 1470298760 LXXPHNBKRCSHQY-NSHDSACASA-N 312.394 4.053 0 50 DIAA CCOP(=O)(Cc1ncc(-c2ccc(C)cc2)o1)OCC 1776004447 RTJWKGYIZXMKRR-UHFFFAOYSA-N 309.302 4.416 0 50 DIAA Cc1cc(C)n(-c2ccccc2C(=O)OCC23CCC(CC2)C3)n1 1875356642 OFQYPJNSTOKNJS-UHFFFAOYSA-N 324.424 4.226 0 50 DIAA c1ccc(-c2csc(=Nc3cccc(-n4cccn4)c3)[nH]2)cc1 2356154388 UCOKBLYELJZGMT-UHFFFAOYSA-N 318.405 4.161 0 50 DIAA CCOc1ccccc1OCC(=O)Nc1cccc(Cl)c1C 145603 JRZOJFNIRFZSQK-UHFFFAOYSA-N 319.788 4.065 0 50 DIAA COc1ccc(NC(=O)Cc2ccc3ccccc3c2)c(C)c1 471356 URIOFZREUVIJMY-UHFFFAOYSA-N 305.377 4.338 0 50 DIAA O=S(=O)(NC1CCCCC1)c1ccc(Cl)c2ccccc12 528584 DWNUYTSHLRPMFE-UHFFFAOYSA-N 323.845 4.104 0 50 DIAA COc1ccccc1N1CCN(Cc2ccc(C(C)C)cc2)CC1 1227525 HNSHGNCYDWILSA-UHFFFAOYSA-N 324.468 4.141 0 50 DIAA CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1nccs1 2877655 SBIPYCWCFYXKAA-OAHLLOKOSA-N 312.394 4.092 0 50 DIAA CC(C)CSc1nc2ccc(NCCCC(=O)O)cc2s1 3106410 QBYSHDFPMQPNTA-UHFFFAOYSA-N 324.471 4.321 0 50 DIAA Cc1cc2c(c(C=O)c1C)CCc1cc(C)c(C)c(C=O)c1CC2 3132363 QUYXNQYSEPDIFN-UHFFFAOYSA-N 320.432 4.429 0 50 DIAA Cc1ccc(-c2cnn3c(NCCC(C)C)cc(C)nc23)cc1 5246730 ZJORTIQBDSXQRH-UHFFFAOYSA-N 308.429 4.471 0 50 DIAA CCSc1ccccc1NC(=O)NCC1(COC)CCCC1 96131135 IFAXQQOXWJUERS-UHFFFAOYSA-N 322.474 4.127 0 50 DIAA Clc1ccccc1NC1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 101281668 NKSPOKGWONHYHM-JYJNAYRXSA-N 316.876 4.429 0 50 DIAA Cc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c(Br)c1 101634533 GBPRVFZFHHLXPS-SDDRHHMPSA-N 308.219 4.132 0 50 DIAA Cc1cc(Cl)c2ccccc2c1NC(=O)C1CCOCC1 241383305 MUDDTRAJOAMNTJ-UHFFFAOYSA-N 303.789 4.167 0 50 DIAA C[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1ccc(-n2ccnc2)cc1 245285421 XDVRKARJJUBLEL-ASOLALSBSA-N 321.468 4.348 0 50 DIAA CCc1nc(C)c(-c2nc(-c3ccc(C(F)F)nc3)no2)s1 664957430 FHSHSFWTMMAJCP-UHFFFAOYSA-N 322.340 4.064 0 50 DIAA CCc1noc(C)c1C(=O)Nc1ccc2c(c1)cc(C)n2CC 823565583 ONUUVABIRXLTJP-UHFFFAOYSA-N 311.385 4.081 0 50 DIAA Fc1cc(Cl)ccc1-c1nccn1-c1ccc2c(c1)COC2 1772811333 SYGDGLOSICFIRR-UHFFFAOYSA-N 314.747 4.362 0 50 DIAA Cc1cc(Cl)ccc1-c1nccn1CC[C@@H]1CCCOC1 1857695370 GUIAUZRUVXZTOV-AWEZNQCLSA-N 304.821 4.329 0 50 DIAA CCc1ccc(/C(C)=C/C(=O)OCCCc2cccnc2)cc1 2325736608 ZECGMCYURGBMKH-JQIJEIRASA-N 309.409 4.223 0 50 DIAA COc1cc(CNc2ccccc2SC)cc(OC)c1OC 280329 UPUYLMIOQYRHBQ-UHFFFAOYSA-N 319.426 4.046 0 50 DIAA C[C@@H](O)c1nc2ccccc2n1Cc1cccc2ccccc12 451997 GEPFHJXDSIOHPR-CQSZACIVSA-N 302.377 4.291 0 50 DIAA Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1C 475114 KMRWBRKHMJWVEX-CYBMUJFWSA-N 303.789 4.363 0 50 DIAA COc1ccc(-n2nc(C)c(-c3ccc(Cl)cc3)c2N)cc1 2508492 BGQRPOYHJIYURA-UHFFFAOYSA-N 313.788 4.092 0 50 DIAA CCCCOC(=O)c1ccc(OC(=O)/C=C/c2ccccc2)cc1 2534670 VVTIKXPLPUIJRJ-NTEUORMPSA-N 324.376 4.262 0 50 DIAA CC(=O)N(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F 2952884 PELYFTVOQWPWQW-UHFFFAOYSA-N 301.214 4.067 0 50 DIAA CCOc1ccccc1OCCCOc1ccccc1C(C)=O 2983556 UBTUDVYOLNHDMQ-UHFFFAOYSA-N 314.381 4.136 0 50 DIAA COc1cc(C)ccc1OCCCOc1cccc(C)c1C 2987097 DRGKCINUAVBUPW-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA Cc1nnc(C)c2c(C)n(CCc3c[nH]c4ccccc34)c(C)c12 4301222 CLUHCIXTADKUGI-UHFFFAOYSA-N 318.424 4.389 0 50 DIAA COc1c(C)cccc1C(=O)Nc1ccccc1Br 4869181 HGRVVTKHOFJVQC-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA CC(=O)N(C)c1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1 10451443 UXSZWJBFXKFLOM-UHFFFAOYSA-N 310.397 4.045 0 50 DIAA COc1ccc(O)c(-c2cc(-c3ccccc3Cl)[nH]n2)c1 13126628 PKSOTLMRJPMQCC-UHFFFAOYSA-N 300.745 4.111 0 50 DIAA c1ccc([C@@H]2CCCCN2Cc2c[nH]c(CC3CCCC3)n2)nc1 72124172 GJLDSBOSCCPFLH-IBGZPJMESA-N 324.472 4.265 0 50 DIAA COc1cccc([C@H]2CCCCN2C(=O)c2cccs2)c1 77302488 LTNSALRQJAEDJU-OAHLLOKOSA-N 301.411 4.124 0 50 DIAA Cc1cc(C(=O)N(C)[C@@H](C)c2cc3ccccc3[nH]2)cnc1C 97743142 AFRNUDOESBMWCT-AWEZNQCLSA-N 307.397 4.013 0 50 DIAA Cc1ccc(O[C@H](C)CN[C@@H](C)c2nc3c(s2)CCC3)cc1 135028490 GMEWKOLCUYSVQV-KGLIPLIRSA-N 316.470 4.058 0 50 DIAA O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC[C@@]2(CC=CCC2)C1 170626861 XYCMCXHSAPUUPG-FQEVSTJZSA-N 321.424 4.039 0 50 DIAA O[C@@H](c1nc(-c2cncc(Cl)c2)no1)C1CCCCCCC1 904104925 YMEDYHSWXPCPAG-CQSZACIVSA-N 321.808 4.179 0 50 DIAA O=C(C1c2ccccc2Oc2ccccc21)N1CCCCCC1 30238 DGDNJCNVCSZYGY-UHFFFAOYSA-N 307.393 4.327 0 50 DIAA COc1ccccc1C(=O)Nc1cccc(Br)c1C 409487 BOCNSRZQHFXEPK-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA CCCCc1c(C)nc2c(C)cccc2c1SCC(=O)O 2283161 CMPYKRSAOWFFTA-UHFFFAOYSA-N 303.427 4.371 0 50 DIAA CC[C@H](C)NCCOc1ccc2ccccc2c1Br 2822803 JFELWGTXQIMGPO-LBPRGKRZSA-N 322.246 4.369 0 50 DIAA FC(F)[C@H]1C[C@H](C23CC4CC(CC(C4)C2)C3)Nc2ccnn21 6830003 PCGOCMMQQWNASN-ZARQTOOBSA-N 307.388 4.090 0 50 DIAA CCN(CC)CCN(CC)Cc1cccc(Cl)c1Cl 19632612 CZTIGGQRLHBKKI-UHFFFAOYSA-N 303.277 4.157 0 50 DIAA CCC(C)(C)[C@@]1(C(C)(C)C)C(=O)N(C)C[C@@H]1c1cccnc1 44124094 NCWYLZJHYGSCKP-DNVCBOLYSA-N 302.462 4.106 0 50 DIAA CC(C)CC[C@@H](C)N1CCC(n2cc(C3CCCC3)nn2)CC1 55061005 ADJPWUSZKISVHJ-MRXNPFEDSA-N 318.509 4.397 0 50 DIAA Cc1nc([C@H](C)N(C)C(=O)CCCc2cccs2)c(C)s1 82120852 XGPVZQREEZSLKF-NSHDSACASA-N 322.499 4.364 0 50 DIAA Cc1noc(C)c1[C@@H]1CCCN1Cc1coc(-c2ccccc2)n1 97546616 SHQCSDUVEGKARZ-KRWDZBQOSA-N 323.396 4.284 0 50 DIAA CC(C)C[C@H]1CN(Cc2[nH]c3ccccc3c2Cl)CCO1 215194135 NXQSXLUELZRWPQ-ZDUSSCGKSA-N 306.837 4.068 0 50 DIAA O=C(OCCCc1ccncc1)c1cc2c(F)cccc2s1 247451460 ZZKZYUDLPUWLKW-UHFFFAOYSA-N 315.369 4.225 0 50 DIAA CC(C)c1ccc(Cc2noc([C@H]3CC34CCOCC4)n2)cc1 377445005 FTLPDXWBSDOJNP-MRXNPFEDSA-N 312.413 4.068 0 50 DIAA CCCN(Cc1ccc(Cl)cc1)C(=O)NCCCSC 426509350 JDIAUHIOZBBQSQ-UHFFFAOYSA-N 314.882 4.015 0 50 DIAA Fc1cnc(Nc2ccc3c(c2)CCN3)nc1-c1ccsc1 2325839622 ZJRIOWFTIDBRFT-UHFFFAOYSA-N 312.373 4.056 0 50 DIAA Cc1ccc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1 620200 QMWKZUJXAXBUJY-UHFFFAOYSA-N 315.221 4.276 0 50 DIAA CC[C@@H](C)[C@H](C(=O)OCCCN(CC)CC)c1ccccc1 2168038 YHOBTARVXRPKOX-AEFFLSMTSA-N 305.462 4.091 0 50 DIAA FC(F)(F)c1nnc2sc(-c3cccc4ccccc34)nn12 2350335 XFGFTQARPFNIJX-UHFFFAOYSA-N 320.299 4.025 0 50 DIAA Cc1cccc(Cc2cnc(NC(=O)c3cccs3)s2)c1 2669174 LUEKFGCRPITIKV-UHFFFAOYSA-N 314.435 4.356 0 50 DIAA Cc1ccc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1Cl 8844069 UZWYIGAHFYPIDF-UHFFFAOYSA-N 311.772 4.142 0 50 DIAA CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(Cl)c(Cl)c1 22780826 SDPUJZCHSFLDDN-UHOFOFEASA-N 314.256 4.291 0 50 DIAA Clc1ccc([C@H](OC2CCNCC2)c2ccccc2)cc1 38881034 WIKOEABUWYGKIW-GOSISDBHSA-N 301.817 4.198 0 50 DIAA Cc1ccc(NC(=O)c2ccc(Oc3ccc(C)nn3)cc2)cc1 72437349 BMVFVWCNWPVARC-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA CCc1nc(C)sc1C(=O)N1CCCCC[C@@H]1c1ccco1 91390799 KBMGJQRFTKRYJI-CQSZACIVSA-N 318.442 4.364 0 50 DIAA CC(C)n1cc(CN2CCCC[C@H]2c2nc3ccccc3[nH]2)cn1 97179327 BDDKKOCDQPIREV-SFHVURJKSA-N 323.444 4.068 0 50 DIAA CC[C@@H](Nc1ccc2c(c1)NC(=O)CC2)c1cc(F)ccc1F 179883422 RPEABHFHRBUVNV-MRXNPFEDSA-N 316.351 4.413 0 50 DIAA O=C(Nc1ccon1)N1CCCCC[C@H]1c1ccc(Cl)cc1 183551118 ZELKOEIVIOJSDY-AWEZNQCLSA-N 319.792 4.477 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N1CCCC[C@H]2CCCC[C@H]21 241815965 SEMXACLYFAMZHN-HZPDHXFCSA-N 318.461 4.366 0 50 DIAA CCc1cc(SCc2ccccc2)nc(-c2ccccn2)n1 301167368 IAWYGLYEEJDYGL-UHFFFAOYSA-N 307.422 4.393 0 50 DIAA NC(=O)c1cccc(COc2cccc(-c3ccccc3)c2)c1 1875317170 QJBNTXRUTQNIRV-UHFFFAOYSA-N 303.361 4.032 0 50 DIAA Cc1cccc2c1NC(=O)C(c1ccccc1)(c1ccccc1)C2 1875320845 MQMBWXMJWJZNSH-UHFFFAOYSA-N 313.400 4.476 0 50 DIAA O=C(/C=C/c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 96100 YFCNDECIMXFCCG-IZZDOVSWSA-N 307.271 4.237 0 50 DIAA O=C1CCN(C(=O)c2ccccc2)c2cc3ccccc3cc21 236622 CROMBGXQSNKRBR-UHFFFAOYSA-N 301.345 4.073 0 50 DIAA O=C(COc1ccccc1Cl)c1ccc2c(c1)CCCC2 621139 PKMNMWMKPQAKBF-UHFFFAOYSA-N 300.785 4.481 0 50 DIAA CCOC(=O)N[C@H](c1cccc(Cl)c1)[C@@H]1CCCCCC1=O 1394522 VTSQWOUUCINPRV-GDBMZVCRSA-N 323.820 4.277 0 50 DIAA CN(C[C@H](O)c1ccccc1)C1CCC(c2ccccc2)CC1 2498179 JNDHWHCBYVIBNC-MNLRITNHSA-N 309.453 4.378 0 50 DIAA COc1ccccc1OCCSc1nc2ccccc2o1 2915662 BELRNVVXGPOFAS-UHFFFAOYSA-N 301.367 4.008 0 50 DIAA CCc1ccccc1NC(=O)CCc1ccc(OC)c(Cl)c1 4542046 NMLCVVSAXXEGAQ-UHFFFAOYSA-N 317.816 4.482 0 50 DIAA O=C(NCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 4852616 JGBJNWQBKFJJPE-UHFFFAOYSA-N 303.833 4.173 0 50 DIAA COc1cccc2c1N(C(C)=O)[C@@H]1C[C@@H](C)CC[C@H]1C2(C)C 5028703 XBYIWEVXNSASAT-JGGQBBKZSA-N 301.430 4.144 0 50 DIAA Cc1cccc(CN2CCC[C@H](Nc3ccc(C)c(C)c3)C2)n1 12305356 PJKOXLXTLPTDBD-FQEVSTJZSA-N 309.457 4.083 0 50 DIAA Cc1ccccc1C(C)(C)CNCc1c[nH]nc1-c1ccccc1 170615429 CTYPXLZCGKNLNF-UHFFFAOYSA-N 319.452 4.453 0 50 DIAA Cc1ccccc1[C@@H](C)Cc1nc(-c2ccc(O)c(F)c2)no1 445482659 SZKAZESXSDLITB-LBPRGKRZSA-N 312.344 4.236 0 50 DIAA CC(C)C[C@H]1CCCN(C(=O)c2ccc(OC(C)C)cc2)C1 622434066 XGUGRLQGTMTGNA-MRXNPFEDSA-N 303.446 4.372 0 50 DIAA Cc1ccc(CN(CCCC(C)C)Cc2ccnc(O)c2)o1 887070624 POYXSPLCQJHICB-UHFFFAOYSA-N 302.418 4.127 0 50 DIAA C[C@H]1CN(Cc2cc(O)cc(C(F)(F)F)c2)c2ccccc2O1 1474418960 PTDWNEOHLDYOPL-NSHDSACASA-N 323.314 4.199 0 50 DIAA OC[C@H]1CC[C@H](Cn2ccnc2-c2cc(F)ccc2Cl)CC1 1875246223 BOFQXZBFVGZFKX-JOCQHMNTSA-N 322.811 4.141 0 50 DIAA Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)no2)c1 443453 BEVIYZKEQQAYBU-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA COc1ccc(NC(=O)C[C@@H](c2ccccc2)c2ccco2)cc1 477141 SHQUFGBVFJLWPW-SFHVURJKSA-N 321.376 4.449 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccccc2N2CCCCC2)cc1 569685 DWUQZXZFSDVMRX-UHFFFAOYSA-N 324.424 4.003 0 50 DIAA FC(F)n1nc(-c2ccccc2)n(-c2ccccc2)c1=S 2550856 GVFPRQSJAMUMMN-UHFFFAOYSA-N 303.337 4.465 0 50 DIAA CCCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 2817880 DUXBKTCYBZSVFH-MRXNPFEDSA-N 311.425 4.227 0 50 DIAA Cc1nc2c(-c3ccccc3)cnn2c(Nc2ccncc2)c1C 5240560 JVYISACPMRIZGV-UHFFFAOYSA-N 315.380 4.152 0 50 DIAA Cc1ccc(CSc2nnc(-c3ccc(F)cc3)n2C)cc1 6913144 QOMMBWNRJNEQIW-UHFFFAOYSA-N 313.401 4.222 0 50 DIAA COc1ccc2cc(CNC(C)C)c(-c3ccsc3)nc2c1 12247238 YCVIUBQQPVOFHV-UHFFFAOYSA-N 312.438 4.470 0 50 DIAA Nc1nc(Br)c2ccccc2c1Cc1ccccc1 19851546 LWMHXKNKIWSCRZ-UHFFFAOYSA-N 313.198 4.170 0 50 DIAA CCCN(Cc1cccnc1)Cc1ccc([C@@H]2CCCO2)s1 55415053 KOOVXJSMDOBDBP-KRWDZBQOSA-N 316.470 4.407 0 50 DIAA CNC(=O)c1cc(-c2cccc([C@H](C)OC)c2)ccc1Cl 67819072 QHMMMKKHNIORPN-NSHDSACASA-N 303.789 4.074 0 50 DIAA CC[C@H]1c2cccn2CCN1C(=O)c1cc2cc(C)ccc2o1 77322607 LKSINLAIBLIEGR-HNNXBMFYSA-N 308.381 4.150 0 50 DIAA CCC(CC)(CC)S(=O)(=O)Cc1csc(C(C)(C)C)n1 170614028 OLJRIBOOWAUWJZ-UHFFFAOYSA-N 317.520 4.324 0 50 DIAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1Cl 170620053 YYXOFAGDXLMYPM-AWEZNQCLSA-N 322.792 4.238 0 50 DIAA c1cc2c(s1)CCN(Cc1ccc([C@@H]3CCCCO3)o1)C2 223216322 WGGMGDUKAFNVFN-HNNXBMFYSA-N 303.427 4.141 0 50 DIAA C[C@@H]1C[C@H]1c1ccc(CCC(=O)N(C)[C@H]2CCc3ccccc32)o1 239667438 BQBXYKODNSRTEO-ZMYBRWDISA-N 323.436 4.482 0 50 DIAA CC(=O)c1c(Cl)cc(C(F)(F)F)cc1Br 263623553 ILLLKRWQLIDYIZ-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cc1ccc(CNC[C@@H](c2ccccc2)N2CCCCCC2)nc1 952979904 DLCBIYVDUSABPN-NRFANRHFSA-N 323.484 4.097 0 50 DIAA CC[C@@H]1CCCC[C@H]1CNC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1312784850 OYKGBDIRQMWWTH-LAVFITLUSA-N 306.494 4.471 0 50 DIAA CCOc1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2)cc1 44371 WPGDZLWDMYTMLX-KPKJPENVSA-N 315.800 4.068 0 50 DIAA Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1C 64478 FIOCPTCXWOIKCZ-UHFFFAOYSA-N 305.171 4.285 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c(C)c1 253048 XYLPRYCZUUZNSX-UHFFFAOYSA-N 303.427 4.030 0 50 DIAA Nc1cc(NC(=O)c2ccc3ccccc3c2O)ccc1Cl 353766 GMXMXRSRKSVPNW-UHFFFAOYSA-N 312.756 4.033 0 50 DIAA Brc1ccc(-c2nc(-c3ccccc3)no2)cc1 445981 CMYVEXGSBPBJHS-UHFFFAOYSA-N 301.143 4.166 0 50 DIAA Cn1nc(-c2ccccc2)c(C=O)c1Oc1ccc(Cl)cc1 1404604 KHNSYFWTKCOKRU-UHFFFAOYSA-N 312.756 4.345 0 50 DIAA CCCOc1ccc(/C=C/C(=O)Nc2ccccc2OC)cc1 1777924 XMPYXUAEDSFJRM-JLHYYAGUSA-N 311.381 4.136 0 50 DIAA CCOc1ccccc1C(=O)Nc1nc2ccc(F)cc2s1 2873816 XSSCUTLXQPTKGH-UHFFFAOYSA-N 316.357 4.086 0 50 DIAA COc1cccc(OCCCOc2cc(C)cc(C)c2C)c1 2904789 XFEJYMPVAMDEJG-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA CC(=O)c1ccc(OCCOc2cccc3ccc(C)nc23)cc1 4842668 HZFGUAQJKDALJN-UHFFFAOYSA-N 321.376 4.204 0 50 DIAA COc1cccc(-c2noc(-c3ccc(C)cc3Cl)n2)c1 6697538 NBHDZEIMVPVHSJ-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA Cc1cc2c(=O)n(CCCc3ccccc3)c(=S)[nH]c2s1 17054049 XUVZSBXRGMUUIO-UHFFFAOYSA-N 316.451 4.062 0 50 DIAA CCOc1ccc2ccccc2c1CNC[C@H](O)c1ccccc1 19691221 LEMNAJQPLKKRHZ-FQEVSTJZSA-N 321.420 4.062 0 50 DIAA c1ccc2c(CN3CCN(C4CCCCC4)CC3)cccc2c1 19889545 RQMFLTHTIOXXKA-UHFFFAOYSA-N 308.469 4.290 0 50 DIAA COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](CO)CC[C@@H]12 71772830 FSKRAXFONXVCRH-JIKAWYKTSA-N 300.442 4.160 0 50 DIAA O=[n+]1c(-c2ccccc2)c(-c2ccccc2)n(O)c2ccccc21 111459247 WDCWFAUHBJYYCE-UHFFFAOYSA-N 315.352 4.127 0 50 DIAA CCOc1cccc([C@H]2CC(c3cccc(C)c3)=NN2C(C)=O)c1 170612447 IYPUSKDRQRBGPP-HXUWFJFHSA-N 322.408 4.091 0 50 DIAA Cc1ccc(-c2n[nH]cc2CNCC2(c3ccccc3C)CC2)o1 170618721 ITHZSRQDHQDPCX-UHFFFAOYSA-N 321.424 4.108 0 50 DIAA CC(=O)c1ccc(C(=O)N2CCC[C@H]2CCC2CCCCC2)[nH]1 645818221 AIHUJQPEKJEMJR-INIZCTEOSA-N 316.445 4.182 0 50 DIAA Cc1ccc2oc(CN(C)[C@H]3C[C@H]4C[C@@H](O)C[C@H]4C3)c(C)c2c1 1704279441 IHZIXHDTGRTNKL-WNKDZCFJSA-N 313.441 4.031 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)Nc1cc(C)cc(C)c1)C2 1704336822 QTCVMUFUWGIDAP-MJGOQNOKSA-N 316.445 4.116 0 50 DIAA Cc1nocc1[C@H](C)Nc1ccc(-c2cn3c(n2)CCCC3)cc1 1875271173 PGEKECSSVREDTI-ZDUSSCGKSA-N 322.412 4.356 0 50 DIAA C[C@H]1CCC[C@@H](CNC(=O)c2cc(O)nc(-c3ccccc3)c2)C1 1875336829 ICHLHZPSJRGIRW-LSDHHAIUSA-N 324.424 4.010 0 50 DIAA Cc1ccccc1-n1c(S)nnc1-c1ccccc1Cl 67699 MNAVZSRZUORPBG-UHFFFAOYSA-N 301.802 4.185 0 50 DIAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)C1CCCCC1 97487 KMDVUFYWEWLFLW-UHFFFAOYSA-N 321.380 4.409 0 50 DIAA O=C(CN1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1 204363 QSKNLXHXNJSEEF-UHFFFAOYSA-N 303.789 4.269 0 50 DIAA COc1cc(OC)cc(C(=O)Nc2ccc3ccccc3c2)c1 252044 XZBSUSLRCLANIF-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA CC(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1 3123002 MJHPDFLRISTVLE-UHFFFAOYSA-N 317.213 4.133 0 50 DIAA c1ccc2c(CCCc3nc(Cc4ccsc4)no3)c[nH]c2c1 20209148 KUIVWXXNTXNYPX-UHFFFAOYSA-N 323.421 4.379 0 50 DIAA Cc1ccc(Nc2ccc(NC(=O)C3CCCCC3)cc2)nn1 72434171 FJDWAOUXIZIDQP-UHFFFAOYSA-N 310.401 4.047 0 50 DIAA COc1cccc([C@H]2CCCN2C(=O)CCc2cccs2)c1 77454277 ZHYMWGQAXNTBES-QGZVFWFLSA-N 315.438 4.053 0 50 DIAA CC(C)c1cc(CN(C)Cc2ccc([C@@H]3CCCCO3)o2)no1 97425488 MYFSHZDGFGIHMI-INIZCTEOSA-N 318.417 4.265 0 50 DIAA C[C@@H](c1cccc(O)c1)N(C)Cc1csc(-c2ccoc2)n1 109783076 ATSUHOALPDICNH-LBPRGKRZSA-N 314.410 4.302 0 50 DIAA Cc1nnc(CN[C@@H](C)c2ccccc2Oc2ccccc2)o1 242100038 WDUYHYPQASSLKA-ZDUSSCGKSA-N 309.369 4.021 0 50 DIAA O=C([C@@H]1C[C@H]1c1ccc(F)cc1)N1CCC[C@H]1c1ccccc1 247827100 JIMFQCNMAGDHGX-OTWHNJEPSA-N 309.384 4.293 0 50 DIAA C[C@H]1C[C@H](C)CC[C@@H]1NC(=O)N1CC[C@H](c2ccccc2)C1 303668003 WOMFDRRJJULQTJ-FZCLSBEQSA-N 300.446 4.010 0 50 DIAA Cc1cccc(SC2CCN(c3nncc(C)c3C)CC2)c1 1857679813 WPQBLVQPUAHHDB-UHFFFAOYSA-N 313.470 4.163 0 50 DIAA O=C(Nc1nccs1)[C@@H]1CC1(c1ccccc1)c1ccccc1 27564 HFQVERRBTMOQJS-INIZCTEOSA-N 320.417 4.088 0 50 DIAA CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 50312 XQMAQFNMWHCRPQ-UHFFFAOYSA-N 318.760 4.161 0 50 DIAA Cc1c(NC(=O)c2ccco2)cccc1-c1nc2ncccc2o1 118197 QIIKJANAWUWKFB-UHFFFAOYSA-N 319.320 4.044 0 50 DIAA CC[C@H](C)c1ccc(NC(=O)COc2ccccc2OC)cc1 312034 CEXGXUZEGRFXDI-AWEZNQCLSA-N 313.397 4.226 0 50 DIAA CC[C@H](OC(=O)c1ccccc1C(=O)O)[C@@H](C)c1ccccc1 409671 UOFZNTZCBKYMPM-GUYCJALGSA-N 312.365 4.124 0 50 DIAA Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 570039 LRLIRAIRMWVTKY-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA Cc1ccc(-c2cc(C)nc(Sc3ccc(C=O)o3)n2)cc1 4866334 OJYYBVMJLZNGMK-UHFFFAOYSA-N 310.378 4.317 0 50 DIAA Cc1cc(C(F)(F)F)nc(Nc2nc3ccccc3s2)n1 17783426 TWBUONOBOQAMRP-UHFFFAOYSA-N 310.304 4.157 0 50 DIAA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)O 32911458 YQACAXHKQZCEOI-BGZMIMFDSA-N 316.441 4.219 0 50 DIAA biogenic CCc1nn(C)c(Cl)c1CN(Cc1ccco1)[C@@H](C)C(C)C 55100118 RISZBFKQXCQDLI-ZDUSSCGKSA-N 323.868 4.276 0 50 DIAA CNC(=O)c1cc(-c2cccc([C@@H](C)OC)c2)ccc1Cl 67819074 QHMMMKKHNIORPN-LLVKDONJSA-N 303.789 4.074 0 50 DIAA CCOC(=O)c1sc(-c2cc(-c3ccccc3)ccn2)nc1C 98071616 OYIAHZHLMMIXJX-UHFFFAOYSA-N 324.405 4.357 0 50 DIAA Cc1nc2ccccc2nc1NC[C@H]1CCCO[C@@H]1C(C)(C)C 170631085 SBMSLOVVLUKWBL-PBHICJAKSA-N 313.445 4.191 0 50 DIAA CC[C@@H](OC)c1noc(C2(c3ccc(OC)cc3)CCCC2)n1 289489602 XJZPFLYZJKFSEP-OAHLLOKOSA-N 316.401 4.036 0 50 DIAA Cc1c(C(=O)N2CCCC[C@@H]2CCc2cccs2)ccn1C 426707534 WPXQMYYVEXIQJQ-OAHLLOKOSA-N 316.470 4.023 0 50 DIAA COc1cccc(F)c1-c1ccc(C(=O)N2CCCCC2)cc1 534662746 RTHMBGRLTCNJRC-UHFFFAOYSA-N 313.372 4.127 0 50 DIAA CC[C@@H](N[C@@H](C)c1ccc(C(F)F)nc1)c1c(C)noc1C 657933221 PRWJOEZLZYRFQF-TVQRCGJNSA-N 309.360 4.426 0 50 DIAA Cc1cnc([C@@H](C)NC(=O)C2(c3cccs3)CCCCC2)o1 679352131 OFJGXOJGGOKYJI-CYBMUJFWSA-N 318.442 4.124 0 50 DIAA CC[C@H](C)N(Cc1ccncc1)C(=O)c1nc(C(C)C)cs1 1506419851 YUQGRQIJILEEHS-ZDUSSCGKSA-N 317.458 4.102 0 50 DIAA CCc1c(C(=O)Nc2cnn(CC(C)(C)C)c2)csc1C 2325840543 FIHZNEDLWSKZFC-UHFFFAOYSA-N 305.447 4.114 0 50 DIAA CC(C)(C)Nc1nc(C2(c3ccccc3)CCNCC2)cs1 2356168753 DXQXAHMHIRDUMS-UHFFFAOYSA-N 315.486 4.023 0 50 DIAA COc1ccc([C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 35967 GBLBLDYIMURUOX-AWEZNQCLSA-N 311.425 4.484 0 50 DIAA CCc1cccc(C)c1NS(=O)(=O)c1c(C)cc(C)cc1C 272600 IJMUTGZZIGWUMR-UHFFFAOYSA-N 317.454 4.283 0 50 DIAA CCn1c2ccccc2c2nnc(SCc3ccccc3)nc21 446053 IXHUXPBSFWTGTG-UHFFFAOYSA-N 320.421 4.292 0 50 DIAA aggregator O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccn1 1400634 KJEHNVDRRPVEOU-UHFFFAOYSA-N 324.283 4.075 0 50 DIAA CN(C(=O)CSc1nc2ccccc2s1)c1ccccc1 4425526 GKTGPPSIEOTGIV-UHFFFAOYSA-N 314.435 4.051 0 50 DIAA Cn1ccnc1SCc1csc(-c2ccccc2Cl)n1 6370319 QZVVXUZMHDXQAQ-UHFFFAOYSA-N 321.858 4.489 0 50 DIAA Clc1cccc(CN2CCN(c3ccccc3)CC2)c1Cl 55543792 FMQVRTXNLYUIGY-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA Cc1cccnc1[C@H](Nc1nccc(C2CCCC2)n1)C1CC1 71754506 RKEBSHSYGNVEOE-GOSISDBHSA-N 308.429 4.401 0 50 DIAA O=C(c1ccc2cccc(F)c2n1)N1CC[C@@H]1c1cccs1 92065301 KCABHOCRVBCVQQ-CQSZACIVSA-N 312.369 4.023 0 50 DIAA Cc1ccccc1-c1ccc(C(=O)N(C)C[C@@H]2CCCCO2)cc1 220202116 YQCKLXJKGATMCZ-IBGZPJMESA-N 323.436 4.303 0 50 DIAA C[C@@H]1[C@@H](NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)CCC[C@H]1C 239352636 ACVRCDJPGAOOKO-IPYPFGDCSA-N 317.477 4.070 0 50 DIAA CC(C)(C)c1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)s1 262379785 YPKWTUGOWRUVQJ-CFVMTHIKSA-N 321.486 4.263 0 50 DIAA O=C(CCSc1ccccc1)Nc1scnc1C1CC1 342871259 RKPJNPPWXHKQOG-UHFFFAOYSA-N 304.440 4.141 0 50 DIAA CC[C@]12C[C@@H]1CN(C(=O)c1cccc(-c3ccc(OC)cc3)c1)C2 1772808626 WIYOGCZQFIHUSI-WIYYLYMNSA-N 321.420 4.234 0 50 DIAA Cc1cnc([C@H](C)Nc2ccnc3cc(OC(C)C)ccc23)o1 2325799578 IYBVCFJAHPKRFR-ZDUSSCGKSA-N 311.385 4.492 0 50 DIAA Cc1ccc(-c2ccc(OCC(=O)N3CCC(C)CC3)cc2)cc1 121332 WGOJRZNHAVMKTD-UHFFFAOYSA-N 323.436 4.299 0 50 DIAA C[C@H](c1ccccc1[C@](O)(c1ccccc1)C(F)(F)F)N(C)C 132444 ZRPJPFSQGQDKDU-CXAGYDPISA-N 323.358 4.107 0 50 DIAA CC[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 316585 QNSUMJISXBWXPS-OAHLLOKOSA-N 302.757 4.158 0 50 DIAA CC1=C(C)N(c2c(Cl)cc(Cl)cc2Cl)NC(=O)O1 1511105 KQZPUBPAKFIDFG-UHFFFAOYSA-N 307.564 4.359 0 50 DIAA O=C(Nc1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)C1(Cl)Cl 2181534 VOXPGTVEUOUZQV-KBPBESRZSA-N 324.182 4.352 0 50 DIAA C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C 4214784 VWAUPFMBXBWEQY-ANULTFPQSA-N 310.437 4.276 0 50 DIAA in-man CCc1c(-c2nnc(S)n2Cc2ccccc2)csc1C 6519533 UTHTVLYHARKYPZ-UHFFFAOYSA-N 315.467 4.214 0 50 DIAA CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccco3)C2)cc1 11664973 JKPLISIPSJRSOC-QGZVFWFLSA-N 312.413 4.120 0 50 DIAA CC(C)OC(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 12382712 CVTMACODMAQMGY-UHFFFAOYSA-N 317.772 4.158 0 50 DIAA CCSCCN(C(=O)c1oc(CC)nc1C)C1CCCCC1 55401739 ZURIPLKSVAXEFJ-UHFFFAOYSA-N 324.490 4.073 0 50 DIAA Cc1cccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c1C 55543115 PZUBYCAMEWMBOU-UHFFFAOYSA-N 314.860 4.279 0 50 DIAA FC(F)(F)CCc1ccnc(NCc2cc3ccccc3[nH]2)n1 71735545 WYRSNXCWDIPSKS-UHFFFAOYSA-N 320.318 4.065 0 50 DIAA c1cc2c(cc1NCCC13CC4CC(CC(C4)C1)C3)OCCO2 170597631 PITDTXNEICMUIL-UHFFFAOYSA-N 313.441 4.476 0 50 DIAA FC(F)(F)c1ccc(N2CCCC[C@@H]2c2ccccc2)nn1 225603045 ZKIPIRBFKIULAT-CYBMUJFWSA-N 307.319 4.227 0 50 DIAA Cc1nocc1CNC1(c2cccc(C(F)(F)F)c2)CCC1 293496431 GXDLVUVMWFAUOT-UHFFFAOYSA-N 310.319 4.171 0 50 DIAA O=C(c1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1 327248 GHPWLZRRFXHNMA-UHFFFAOYSA-N 313.828 4.435 0 50 DIAA in-vivo O=C(N(c1ccccc1)c1ccccc1)n1nnc2ccccc21 454817 QTKSXAJFJVLYPU-UHFFFAOYSA-N 314.348 4.238 0 50 DIAA COc1cccc(COc2cc(C)cc3oc(=O)c(C)c(C)c23)c1 488908 GVYCERKDQQXOFI-UHFFFAOYSA-N 324.376 4.306 0 50 DIAA biogenic Cc1cc(C(=O)N[C@@H](C)c2ccccc2)c2cc(F)ccc2n1 540927 VHMRUQPUGCNBSP-ZDUSSCGKSA-N 308.356 4.173 0 50 DIAA COc1ccc(C(=O)CCSc2ccc(F)cc2)cc1OC 2531707 ZYEXSZQYUNSNEE-UHFFFAOYSA-N 320.385 4.208 0 50 DIAA Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(F)(F)F 4833814 XNNNPLZLSNCQMI-LBPRGKRZSA-N 323.314 4.420 0 50 DIAA Fc1ccc(CN2CCCCCCC2)cc1Br 4990263 PMWPRRHITKTAOI-UHFFFAOYSA-N 300.215 4.354 0 50 DIAA Cc1nc2c(-c3ccccc3)cnn2c(NC2CCCC2)c1C 10383666 SLHXFJVDLUFKBO-UHFFFAOYSA-N 306.413 4.368 0 50 DIAA COc1ccc(Nc2cc(-c3ccccc3)nc(C)n2)cc1OC 11907806 HMJCYZAFWWPPOD-UHFFFAOYSA-N 321.380 4.213 0 50 DIAA Cc1cccc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)c1 15076210 ARHQORJKOVZFCK-OAHLLOKOSA-N 323.415 4.479 0 50 DIAA CSCc1ccc(-c2nc(-c3ccncc3)nn2C(C)C)o1 96141548 QEOJHVTYNJANTC-UHFFFAOYSA-N 314.414 4.044 0 50 DIAA Cc1c(-c2ccccc2)nn2c(O)cc(-c3ccccc3)nc12 106896134 UDJWOKWYVITRSI-UHFFFAOYSA-N 301.349 4.077 0 50 DIAA COC(=O)c1c(Cl)cc(NC(=O)OC(C)(C)C)cc1Cl 114761520 KXNKMOCFPSSXHX-UHFFFAOYSA-N 320.172 4.127 0 50 DIAA CCc1c(C(=O)N(C)Cc2ccccc2F)[nH]c2ccccc12 216000025 OUCBWTQKDQPPJV-UHFFFAOYSA-N 310.372 4.142 0 50 DIAA CC(C)=C1CC[C@@](C)(COC(=O)[C@@]23CC[C@@H](CC2=O)C3(C)C)C1 216506067 IUYXPHCGNUPIQJ-CWFSZBLJSA-N 318.457 4.452 0 50 DIAA FC(F)(F)c1cnc(-c2nc[nH]n2)c(Sc2ccccc2)c1 261494808 ILHONVSKAMZQPQ-UHFFFAOYSA-N 322.315 4.037 0 50 DIAA COc1ccc([C@@H](C)NCc2cccc3[nH]ccc23)c(C)c1OC 288371648 FEFGOKMYSVXPKJ-CQSZACIVSA-N 324.424 4.344 0 50 DIAA CCc1ccc(N(CC(C)C)C(=O)c2ocnc2C(F)F)cc1 861461231 CCHCVHQJAIRECM-UHFFFAOYSA-N 322.355 4.477 0 50 DIAA CCSc1cccnc1C(=O)Nc1nc2ccccc2s1 1264239855 JKDWQGWREFLIKL-UHFFFAOYSA-N 315.423 4.056 0 50 DIAA C[C@H]1C[C@@H](C)C[C@H](NC(=O)NCc2cscc2Cl)C1 1477963715 BNKJWZBMBNZVNO-IAZYJMLFSA-N 300.855 4.025 0 50 DIAA CCC(=O)NCc1ccccc1-c1cnc2cccc(F)c2c1 1875250748 DPZAMRWMTHVWTA-UHFFFAOYSA-N 308.356 4.067 0 50 DIAA CCCn1nc([C@H](C)OCC)nc1-c1cc2ccc(C)cn2c1 1875347154 JDGZHSPKDZIKAK-AWEZNQCLSA-N 312.417 4.014 0 50 DIAA O=C(OCCc1cc2ccccc2[nH]1)c1cc(Cl)cs1 2325874295 HJZOFYVLMTVUII-UHFFFAOYSA-N 305.786 4.282 0 50 DIAA CN(C)c1nc(Cl)c(-c2ocnc2Cc2ccccc2)s1 2356138072 GVXBZTAOADVUEQ-UHFFFAOYSA-N 319.817 4.108 0 50 DIAA COc1ccc(CC(=O)Nc2ccc(Cl)cc2Cl)cc1 101379 YIIWWABZOZKVCI-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA COCn1c(-c2cccc(Br)c2)nc2ccccc21 210190 MXJLRKCWOVEZNV-UHFFFAOYSA-N 317.186 4.070 0 50 DIAA S=C(Nc1ccccc1)Nc1cccc(Br)c1 443560 KOOHZTIQNWRPSE-UHFFFAOYSA-N 307.216 4.258 0 50 DIAA Cc1cc(=O)oc2cc(OCCSc3ccccc3)ccc12 2261576 AICAZXGESCZARP-UHFFFAOYSA-N 312.390 4.273 0 50 DIAA biogenic CSc1ccc(NC(=O)Oc2ccc(C(C)=O)cc2)cc1 3086155 WGECEMAELMEYBX-UHFFFAOYSA-N 301.367 4.222 0 50 DIAA Cc1ccccc1OCCN1CCC(Cc2ccccc2)CC1 4833805 WENQDAVPWMEUCF-UHFFFAOYSA-N 309.453 4.329 0 50 DIAA CN(CCOc1cccc(C(F)(F)F)c1)Cc1ccccc1 4913013 WLZXVTQJXVOGAD-UHFFFAOYSA-N 309.331 4.216 0 50 DIAA COc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O 4998934 APIFINQJILNNHK-ACCUITESSA-N 319.360 4.339 0 50 DIAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 21983512 WYZDXEKUWRCKOB-FGVZMBKRSA-N 304.474 4.349 0 50 DIAA biogenic C[C@@H](Nc1nc(NC2CC2)nc2ccccc12)c1ccccc1 41154083 JSYJQFWYNJJEPV-CYBMUJFWSA-N 304.397 4.377 0 50 DIAA O=C(O)c1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1 65354783 OYEIABJVEIPIER-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro CO[C@@H](C)c1ccc(-c2cc(C(=O)N3CCCCC3)ccn2)cc1 65372393 TTZBONHHHZOEDY-HNNXBMFYSA-N 324.424 4.082 0 50 DIAA CN(Cc1cc(-c2ccccn2)no1)Cc1cc2ccccc2o1 97360102 MZMDGDHEZPNAQV-UHFFFAOYSA-N 319.364 4.115 0 50 DIAA Cc1nc2cc(NC(=O)N3CCC[C@@H]3c3ccco3)ccc2o1 158139660 GSDQVFTUFFDHOK-CQSZACIVSA-N 311.341 4.098 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc(C(F)(F)C(F)(F)F)cn1 169677409 ZASNKMWFNLRBGM-UHFFFAOYSA-N 312.238 4.083 0 50 DIAA O=C(Nc1cccc(Br)c1)[C@@H]1[C@H]2CCC=CCC[C@H]21 239425758 VFJLLVDFJAJOKF-FICVDOATSA-N 320.230 4.380 0 50 DIAA C[C@H]1C[C@H](C(=O)N2CCC(OC3CCC3)CC2)CC(C)(C)C1 416254461 BGWSWRHDQRFDOD-GJZGRUSLSA-N 307.478 4.009 0 50 DIAA CCc1nc([C@H](C)NCc2c(Cl)cncc2Cl)cs1 878417866 GXUXFKJHXHIDSQ-QMMMGPOBSA-N 316.257 4.258 0 50 DIAA C(=C/c1nc2cnccc2s1)\c1ncc(-c2ccccc2)[nH]1 2325749930 XBVBWMASYLFZQD-VOTSOKGWSA-N 304.378 4.252 0 50 DIAA Cc1nc([C@@H](C)NCc2csc3ccc(F)cc23)c(C)n1C 2325820501 LNCBTFPSTULYBP-SNVBAGLBSA-N 317.433 4.242 0 50 DIAA CCCCc1cnc(NC(=O)c2csc(C)c2CC)nc1 2325840884 VZKNHQWHRKEGTJ-UHFFFAOYSA-N 303.431 4.004 0 50 DIAA CN(C)CCCOC(=O)N1c2ccccc2C=Cc2ccccc21 1820547 CVMPCTOEVSJRNO-UHFFFAOYSA-N 322.408 4.397 0 50 DIAA FC(F)(F)Oc1cc(Br)cc(Br)c1 2545353 UKHOUWWEEAOCTI-UHFFFAOYSA-N 319.902 4.110 0 50 DIAA in-vitro Cc1ccc(-c2c(C)nn3c(NCC(C)C)cc(C)nc23)cc1 5269512 UEZNLXZXFWOYSN-UHFFFAOYSA-N 308.429 4.389 0 50 DIAA O=c1c(-c2ccc(F)cc2)c(C(F)(F)F)oc2cc(O)ccc12 5731164 ANVUHQNOKVPVAA-UHFFFAOYSA-N 324.229 4.324 0 50 DIAA Nc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 28002924 PCAOYIXQKCKNNT-UHFFFAOYSA-N 305.377 4.427 0 50 DIAA Cc1nc(CN2CCC(Sc3ccccc3C)CC2)co1 72456980 SWBFCSATGJXCKM-UHFFFAOYSA-N 302.443 4.048 0 50 DIAA CCCN(Cc1ccc(C(=O)O)cc1)[C@@H]1CCc2ccccc2C1 263575219 ORQOHFFHSWNBNV-HXUWFJFHSA-N 323.436 4.154 0 50 DIAA C[C@H](N[C@@H](C)[C@@H]1CCN(Cc2ccccc2)C1)c1ccccc1 309921971 RESUTTWFXRXMTK-BBTUJRGHSA-N 308.469 4.248 0 50 DIAA CC(=O)Nc1ccc(N[C@H](C)c2cnn(-c3ccccc3)c2)cc1 325328860 YRJXAKXCDOCIQB-CQSZACIVSA-N 320.396 4.004 0 50 DIAA CC(C)C[C@@H](NCc1cccc(O)c1Cl)c1cccnc1 952984101 HWIKESGCVJOQAT-OAHLLOKOSA-N 304.821 4.318 0 50 DIAA COc1ccc(-c2noc(-c3ccc(C)cc3Cl)n2)cc1 91446 XBUDBWATSSWZLT-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)c1ccccc1 176196 KEINQZGOECMNBB-ZDUSSCGKSA-N 306.365 4.141 0 50 DIAA O=Cc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1 332700 BCCWOCAZJHPKHK-UHFFFAOYSA-N 310.378 4.175 0 50 DIAA COc1cccc(NC(=O)CCCOc2ccc(Cl)cc2)c1 1773584 SZMJJFRAWKHSSD-UHFFFAOYSA-N 319.788 4.146 0 50 DIAA CCCCN(C(C)=O)C(=O)Nc1ccc(Cl)c(Cl)c1 2141085 AMJKROIZCDPMSI-UHFFFAOYSA-N 303.189 4.174 0 50 DIAA CC(C)(C)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 2390399 BQXASNGNIDHLFA-UHFFFAOYSA-N 318.467 4.172 0 50 DIAA COc1ccc(CCC(=O)Nc2ccccc2F)cc1Cl 4542190 JSPHRBVVTMKKAP-UHFFFAOYSA-N 307.752 4.059 0 50 DIAA C[C@@H](NC(=O)CSc1cccc(Cl)c1)c1ccccc1 5014020 YBVVTCQTEHIEQU-GFCCVEGCSA-N 305.830 4.310 0 50 DIAA FC(F)(F)c1cccc(CSc2nc3ncccc3[nH]2)c1 5126999 XYLQQZVPHLEHCY-UHFFFAOYSA-N 309.316 4.269 0 50 DIAA COc1ccc(-c2nc(CN3CCCC[C@@H]3C)c(C)o2)cc1C 11818424 IEAOBUSWRBIVMW-AWEZNQCLSA-N 314.429 4.341 0 50 DIAA O=S(=O)(c1ccccc1)N1CCCCC[C@H]1c1cccs1 15866718 LAAVELCDGLZORH-HNNXBMFYSA-N 321.467 4.054 0 50 DIAA COc1cccc2c1O[C@H](C(C)C)N1N=C(c3ccccc3)C[C@H]21 25581559 HMYJRLOFUIUWFT-YLJYHZDGSA-N 322.408 4.221 0 50 DIAA Cc1ccc(S(=O)(=O)Nc2c(C)c(C)c(C)c(C)c2C)cc1 45068982 JWBUOTSOIIUXPP-UHFFFAOYSA-N 317.454 4.338 0 50 DIAA COc1ccc(Oc2ccc(C(=O)NCc3ccoc3)cc2)cc1 55271645 DOHTVAXSAPUZRH-UHFFFAOYSA-N 323.348 4.011 0 50 DIAA CC1=CC[C@H]2CO[C@@H](c3ccc[n+](Cc4ccccc4)c3)[C@H]1C2 100310238 TZFCVBGVAMRQAM-GIVPXCGWSA-N 306.429 4.066 0 50 DIAA Cc1cscc1NC(=O)NCc1nc(C(C)(C)C)cs1 123395482 ALMUPASUMAGCKK-UHFFFAOYSA-N 309.460 4.132 0 50 DIAA CSc1ccc(NC(=O)c2csc(C(F)(F)F)n2)cc1 170607610 VKFILAHZMMQPCU-UHFFFAOYSA-N 318.345 4.136 0 50 DIAA C[C@H](NCC1CCCCC1)c1cccc(N2CCCC2=O)c1 237540174 GGISHNHSLFJGBV-HNNXBMFYSA-N 300.446 4.044 0 50 DIAA Cc1ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@H]2c2ccc[nH]2)cc1C 241923285 UERKSSQVRWAKMP-SCTDSRPQSA-N 308.425 4.099 0 50 DIAA Cc1ccc(Oc2ccc(-c3noc(C)c3C(=O)O)cc2)cc1 328578934 AAHCSGOSNFOIEM-UHFFFAOYSA-N 309.321 4.449 0 50 DIAA in-vitro CC[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(-c3cscn3)c2)C1 619134656 SZUIXKPBMOUDJD-ZIAGYGMSSA-N 314.454 4.461 0 50 DIAA CC(C)Oc1ccccc1C(=O)Nc1ncc(C2CC2)s1 1875265952 KWBNPOODQHPBDT-UHFFFAOYSA-N 302.399 4.060 0 50 DIAA Cc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1C 328721 SALXCTVJVQWUHJ-UHFFFAOYSA-N 312.438 4.047 0 50 DIAA Cc1ccc2[nH]c3c(c2c1)CC[C@H]1C3=NN[C@@H]1c1ccccc1 499743 GWIDCPBCWUJHMS-CRAIPNDOSA-N 301.393 4.087 0 50 DIAA Cc1cccc(Cl)c1NC(=O)NCCCN1CCCC[C@@H]1C 1590481 YRTDJKXWYAIZIJ-AWEZNQCLSA-N 323.868 4.034 0 50 DIAA CCc1noc(C)c1C(=O)Nc1ccccc1-c1ccccc1 9497875 SNAHXSXHZSKTLP-UHFFFAOYSA-N 306.365 4.465 0 50 DIAA OCc1ccccc1-c1ccc2oc(-c3cccnc3)nc2c1 67756758 GWXPIGVEWJYRGD-UHFFFAOYSA-N 302.333 4.049 0 50 DIAA Cc1ncc(C(=O)N2CCCC[C@@H]2CCc2cccs2)s1 91624804 FQBBBSCWZVGPAV-CYBMUJFWSA-N 320.483 4.141 0 50 DIAA Cc1cnccc1CN(C)C(=O)c1[nH]c2c(C)ccc(C)c2c1C 91819962 LOYPWYHHJYMMSB-UHFFFAOYSA-N 321.424 4.069 0 50 DIAA C1=C(Cc2ccccc2)CCN(CCCOc2ccccc2)C1 96027073 OQXJUTXZFXDKKV-UHFFFAOYSA-N 307.437 4.330 0 50 DIAA CCCCSCc1cc(-c2nc([C@H]3CCOC3)no2)oc1C 96132571 RYZPHHCBXGLPFA-LBPRGKRZSA-N 322.430 4.175 0 50 DIAA Cc1noc([C@H](NC(=O)C[C@@H]2C[C@H](C)CC(C)(C)C2)C(C)C)n1 170625502 ZPEBEMWMTGQKDF-DUVNUKRYSA-N 321.465 4.044 0 50 DIAA COc1cccc(-c2nc(-c3c(C)noc3C)cs2)c1OC 186991451 BFWBQVHDCQWWMZ-UHFFFAOYSA-N 316.382 4.099 0 50 DIAA CCCOc1cc(Br)cc(C(F)(F)F)c1F 261494530 ZUIFULGZHNROHL-UHFFFAOYSA-N 301.077 4.396 0 50 DIAA Clc1ccc(CSCCCN[C@H]2CCSC2)cc1 952970596 ANBVYYRMHJEURH-AWEZNQCLSA-N 301.908 4.058 0 50 DIAA CCc1ccccc1NC(=O)N1CCC[C@]2(CCC[C@H]2OC)C1 1704340706 SNDSRHOISKQJBC-IEBWSBKVSA-N 316.445 4.062 0 50 DIAA Cc1nn(C)c2ncc(C=C(Cl)c3nc4ccccc4o3)cc12 1857531789 CDIMQJBQNJPHBM-UHFFFAOYSA-N 324.771 4.155 0 50 DIAA CC1(C)CC[C@@](CO)(NCc2cccc(Cc3ccccc3)c2)C1 2325842097 OEZYOFKBJVGAEL-JOCHJYFZSA-N 323.480 4.308 0 50 DIAA CCOC(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 237369 CYVYCDVRLVZJEI-UHFFFAOYSA-N 318.760 4.161 0 50 DIAA Fc1ccc(COc2cccc(CNCc3ccncc3)c2)cc1 360388 PDMZJRHSPLGFQQ-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 370820 RTYCNJKPIVUEGN-MRXNPFEDSA-N 323.845 4.078 0 50 DIAA CCOc1ccccc1NC(=O)[C@H](C)Oc1cccc(Cl)c1 475442 KNWUHVJPCQUVEI-LBPRGKRZSA-N 319.788 4.145 0 50 DIAA Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)nc1 613452 CKADCKVRGQAUAK-UHFFFAOYSA-N 302.428 4.330 0 50 DIAA CCC(C)(C)NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 620747 LDZYOFBCCSLLOK-VIFPVBQESA-N 304.217 4.066 0 50 DIAA CCCNC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 2086041 FCMHDOIEMNSOIT-UHFFFAOYSA-N 310.422 4.412 0 50 DIAA Clc1ccc(OCCSc2ncnc3ccccc23)cc1 2503602 JVOVJSQCUSFIJG-UHFFFAOYSA-N 316.813 4.454 0 50 DIAA COC(=O)c1cc(-c2ccc(SC)cc2)n(-c2ccccc2)n1 2527269 QYLOXGWSCGOQPH-UHFFFAOYSA-N 324.405 4.048 0 50 DIAA Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C 2872970 PSEBDGBXQNJMQF-UHFFFAOYSA-N 319.404 4.265 0 50 DIAA O=C(O)c1cccc(F)c1C(=O)c1ccc(Cl)c(Cl)c1 4060049 XFYHGZUBXNJZIQ-UHFFFAOYSA-N 313.111 4.062 0 50 DIAA c1ccc(CN2CCC(N[C@@H]3CCCc4ccccc43)CC2)cc1 4989431 OHIOJDQZFQIQEA-JOCHJYFZSA-N 320.480 4.318 0 50 DIAA Cc1ccc(Cn2ccc(NC(=S)Nc3ccccc3)n2)cc1 13330850 SJSCFQKAWTYJSO-UHFFFAOYSA-N 322.437 4.049 0 50 DIAA COc1ccc(NC(=O)c2ccccc2Cl)c2cccnc12 15840595 LQXODYRLHMSKPG-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA C1=CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)CC1 23379918 HEDOWFKRMKFNQY-UHFFFAOYSA-N 308.425 4.177 0 50 DIAA Fc1ccc(CC[C@@H]2CCCN(CCc3ccccn3)C2)cc1 72121785 VJVKFAVFQLEPAZ-SFHVURJKSA-N 312.432 4.108 0 50 DIAA C[C@H](C(=O)NCc1csc(-c2ccccc2)n1)c1ccccc1 121586362 RKMROKCMLPANOC-AWEZNQCLSA-N 322.433 4.230 0 50 DIAA CC(C)c1ccccc1NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C 189367744 PLSFTVDTWOKCIT-PBHICJAKSA-N 318.461 4.383 0 50 DIAA COc1cc(SC)ccc1NC(=O)CCc1ccsc1 192713337 PBMPXBZMELINEX-UHFFFAOYSA-N 307.440 4.050 0 50 DIAA Clc1cnc2nc(SCCc3cncs3)sc2c1 2325854826 WWVSLWXKRLFPSP-UHFFFAOYSA-N 313.860 4.136 0 50 DIAA CC[C@]1(C)OC(=O)N2CCc3c(C)[nH]c4c(C)ccc(c34)[C@@]21C 118027 WDGAFIUVLUWDTP-RBUKOAKNSA-N 312.413 4.177 0 50 DIAA Nc1sc(-c2ccccc2)c(Cc2ccccc2)c1C(=O)O 247209 VCTYYQCVMRVWQZ-UHFFFAOYSA-N 309.390 4.286 0 50 DIAA CN(CCc1ccccn1)C(=O)c1ccc(-c2ccccc2)cc1 317726 KXMPXVOGAUYISU-UHFFFAOYSA-N 316.404 4.063 0 50 DIAA CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 465289 WSYOZGRPIANWAQ-UHFFFAOYSA-N 305.377 4.420 0 50 DIAA COc1ccc(C=O)cc1OCc1c(Cl)cccc1Cl 2558324 OXEZCMHNSOXSRG-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc2c(c1)CCC2 2763780 GHTBUJNELROUMJ-GFCCVEGCSA-N 315.800 4.235 0 50 DIAA Cc1cccc(NC(=O)OCCOc2ccc(Cl)cc2)c1 2893375 ZLTXVHOQCHBYSJ-UHFFFAOYSA-N 305.761 4.276 0 50 DIAA CCc1ccccc1OCCCCOc1ccc(OC)cc1 2904675 XCWMQGYKSHUMEM-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA C[C@@H]1CCCCN1C(=O)c1cc(-c2cccc(Cl)c2)on1 3908246 KMHUYLNMCICYOK-LLVKDONJSA-N 304.777 4.010 0 50 DIAA c1ccc(-c2nc(CN3CCc4ccccc4C3)cs2)cc1 23472335 CHXWSZPLXGTBPT-UHFFFAOYSA-N 306.434 4.368 0 50 DIAA Clc1ccc(Br)c(OC[C@H]2CCCCO2)c1 65337417 WGTJEZOCAJITEH-SNVBAGLBSA-N 305.599 4.050 0 50 DIAA in-vitro O=C(c1cccs1)N1CCCC[C@H]1CCc1ccc(O)cc1 77355839 XCTAMRWPWDGOAG-HNNXBMFYSA-N 315.438 4.081 0 50 DIAA CCN(CC1CCOCC1)C(=O)Nc1ccc2ccccc2c1 97446909 PIOAWJMUVOKSNP-UHFFFAOYSA-N 312.413 4.120 0 50 DIAA Cc1ccc(-c2ncc(CN(C)[C@@H](C)c3cccnc3)s2)o1 170594870 UTRSANVIYWDYJO-ZDUSSCGKSA-N 313.426 4.300 0 50 DIAA CC1(C)CCCN1C(=O)c1cc(-c2ccccn2)ccc1Cl 179045797 LZKJAGZVIRJPBA-UHFFFAOYSA-N 314.816 4.417 0 50 DIAA CCC(CC)n1nc(C(=O)N2CCC[C@H]2C2CCCC2)cc1C 180424377 CUHWRAUMOWSEHI-SFHVURJKSA-N 317.477 4.347 0 50 DIAA O=C(Nc1ccccc1)[C@@H]1[C@H]2CC[C@@H]3[C@@H](CC[C@H]21)C3(Cl)Cl 239347236 MMOSXTJWJAFEOQ-KHMAMNHCSA-N 324.251 4.481 0 50 DIAA CC[C@@H](C)CN1CCC[C@H](c2[nH]ncc2-c2ccc(F)cc2)C1 299787651 YBKLAMPEVVEFDI-ZBFHGGJFSA-N 315.436 4.441 0 50 DIAA Cc1nc2nccc(-c3cc4c(cc3C)NC(C)(C)C[C@H]4C)n2n1 618257124 RSXKRUIXYZZIFF-GFCCVEGCSA-N 321.428 4.106 0 50 DIAA Cc1[nH]c2c(C(=O)N(C)[C@@H](C)c3ccncc3)cccc2c1C 1506402524 PQLZJVLHUDQGKS-AWEZNQCLSA-N 307.397 4.013 0 50 DIAA Cc1ccc([C@@H](C)CCN2CCC(c3ccnc(O)c3)CC2)o1 1775977826 MMZWKINGNLFIPL-AWEZNQCLSA-N 314.429 4.062 0 50 DIAA C[C@@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ncco1 1875328843 OKYCCOUGHHEJQJ-CYBMUJFWSA-N 304.353 4.162 0 50 DIAA Cc1ccc2c(c1)[C@H](c1ccccc1C(F)(F)F)CC(=O)N2 97978 KFNGBKOFSDKPTK-LBPRGKRZSA-N 305.299 4.488 0 50 DIAA CN(Cc1ccccc1)C(=O)COc1cc(Cl)ccc1Cl 130410 MVLKHIGQCJDNPB-UHFFFAOYSA-N 324.207 4.031 0 50 DIAA O=C(NCc1ccc(Cl)cc1)c1cccc(Br)c1 306798 FHQBTGSVGGHREM-UHFFFAOYSA-N 324.605 4.033 0 50 DIAA C[C@@H]1CCc2sc3ncnc(NCc4ccccc4)c3c2C1 306854 PIMWGBUMIBGDHW-GFCCVEGCSA-N 309.438 4.428 0 50 DIAA CCOC(=O)c1ccc(NC(=O)Sc2ccccc2C)cc1 399693 BRJOPOGIPAPDOQ-UHFFFAOYSA-N 315.394 4.496 0 50 DIAA COc1ccc(/C=C(/C(=O)NCC(C)C)c2ccccc2)cc1 859677 AKMQQVONVMALQF-CPNJWEJPSA-N 309.409 4.008 0 50 DIAA CC[C@H](C)[C@H](C(=O)OCCCN(CC)CC)c1ccccc1 2168040 YHOBTARVXRPKOX-WMZOPIPTSA-N 305.462 4.091 0 50 DIAA Cc1ccc(-c2cn3ccccc3n2)cc1NC(=O)c1ccco1 6701874 IIWFFTBVWJITJW-UHFFFAOYSA-N 317.348 4.155 0 50 DIAA CC(C)C1=NO[C@H](c2nc(-c3cccc4ccccc34)no2)C1 20997268 MFUAOMRVWKYFGV-INIZCTEOSA-N 307.353 4.363 0 50 DIAA COc1ccc2ccccc2c1-c1nc2c([nH]1)c(C1CC1)nn2C 55325474 IXRJQFNEYRQYNZ-UHFFFAOYSA-N 318.380 4.003 0 50 DIAA COc1cc(CCO)ccc1NCc1ccc(CC(C)C)cc1 328593548 IDBXAEMANJRFLW-UHFFFAOYSA-N 313.441 4.041 0 50 DIAA CCCc1nc(C)c(C(=O)N2CC[C@@H](CC(C)(C)C)C2)s1 622673712 UOOBXDAKXLPGME-ZDUSSCGKSA-N 308.491 4.302 0 50 DIAA Clc1ccc(OCc2nc(-c3cccnc3)no2)c(Cl)c1 80681 FQMJGXCWDVNGKF-UHFFFAOYSA-N 322.151 4.017 0 50 DIAA O[C@H](c1ccccc1)c1nc2ccccc2n1-c1ccccc1 228036 GMYLVBDBFFVRSW-LJQANCHMSA-N 300.361 4.107 0 50 DIAA COc1ccccc1COc1ccc2c(C)c(C)c(=O)oc2c1C 307869 YRYHPTVWHDSOAH-UHFFFAOYSA-N 324.376 4.306 0 50 DIAA biogenic O=C(Nc1cccc2nsnc12)c1ccc(Cl)cc1Cl 359518 SEPSWBHJFAXEDL-UHFFFAOYSA-N 324.192 4.250 0 50 DIAA Cc1cccc(-c2noc(COc3ccc(Cl)cc3)n2)c1 443090 IPTNZZQWWVICAL-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA COc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)cc1 467343 OCPNFFSUIXBUFH-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA CCOc1cccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c1 2873246 IXLAHHVUDIZGTH-HNNXBMFYSA-N 323.436 4.455 0 50 DIAA CCCC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 15659691 MABDJQNHJBBRPP-UHFFFAOYSA-N 307.349 4.199 0 50 DIAA O=C(Nc1ccc(F)cc1F)N[C@H]1CCCc2ccccc21 15933861 YDRYRCFTJYRTNU-HNNXBMFYSA-N 302.324 4.164 0 50 DIAA CCN(CC)CCN(CC)Cc1ccc(Cl)cc1Cl 19633950 YMKZZAQVBRUAJH-UHFFFAOYSA-N 303.277 4.157 0 50 DIAA CC(C)c1nc(-c2ccc3ccccc3n2)n(-c2ccccn2)n1 65421407 YWOADSSPWARRKN-UHFFFAOYSA-N 315.380 4.001 0 50 DIAA O=C(CCSc1ccc(Cl)cc1)N[C@H]1C[C@H]2CC[C@H]1C2 101864095 SOHFDAKBZJXOSS-HUBLWGQQSA-N 309.862 4.127 0 50 DIAA O=C(Nc1ccncc1F)c1ccc(C(F)(F)F)cc1Cl 182819458 WGQHXCCBSPIUBK-UHFFFAOYSA-N 318.657 4.145 0 50 DIAA C[C@H](C(=O)Nc1cc(C2CC2)n(C)n1)c1ccc2ccccc2c1 290822610 GAKKSNQNIPCKTB-ZDUSSCGKSA-N 319.408 4.193 0 50 DIAA CC(=O)c1cc(Cl)ccc1OC(=O)c1ccccc1Cl 262438 SIKIQFPTXIZNAK-UHFFFAOYSA-N 309.148 4.415 0 50 DIAA CCOc1ccc([C@@H](C)NC(=O)Nc2ccc(F)cc2F)cc1 609915 XRYNNBNMRLIYKU-LLVKDONJSA-N 320.339 4.246 0 50 DIAA CCC(CC)C(=O)Nc1cccc(C(=O)NC2CCCCC2)c1 614928 YMZOOFSTPYQIEK-UHFFFAOYSA-N 316.445 4.124 0 50 DIAA F[C@H](C(F)(F)F)C(F)(F)Oc1ccc(Br)cc1 2529134 LSBKOCQVEBDITK-SSDOTTSWSA-N 323.030 4.321 0 50 DIAA CC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)NC2CCCC2)C1 2558487 FNQJNEMOSUOKMM-NSHDSACASA-N 320.502 4.154 0 50 DIAA Cc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1 2934214 PSXBNSCQEGJPNS-UHFFFAOYSA-N 302.377 4.233 0 50 DIAA O=C(NCC1CC1)c1sc2cc(Cl)ccc2c1Cl 3017569 RCUKWLDKIDKYOO-UHFFFAOYSA-N 300.210 4.348 0 50 DIAA CC(=O)c1cccc(NC(=S)NCc2ccccc2Cl)c1 13817206 DIVPGCNMAQPSTH-UHFFFAOYSA-N 318.829 4.029 0 50 DIAA CCc1cc(-c2cccc([C@@H](C)N(C)C)c2)ccc1NC(C)=O 65374329 GRISLNQHTORSHK-CQSZACIVSA-N 310.441 4.497 0 50 DIAA Cc1ccsc1-c1nccn1C[C@H]1OCCc2ccccc21 71763397 WMOLUGJSIHXUJB-MRXNPFEDSA-N 310.422 4.234 0 50 DIAA C[C@H](C(=O)N(C)Cc1cc(-c2ccccc2)no1)c1ccccc1 72417903 IRQOBWGVDZXPJB-HNNXBMFYSA-N 320.392 4.104 0 50 DIAA CCN(CC)C(=O)c1cccc(-c2nc(C)nc3ccccc23)c1 96149602 GUOFZGLZBDVNMR-UHFFFAOYSA-N 319.408 4.087 0 50 DIAA CC(C)[C@@H]1C=CCN1C(=O)c1cccc(-c2ccc(O)cc2)c1 97730125 UXPWXQXVCITBBN-IBGZPJMESA-N 307.393 4.096 0 50 DIAA CSC[C@@H]1CCCN1C(=O)c1ccc(SC(C)C)cc1 157644029 PSGCWHOOOGMFDT-AWEZNQCLSA-N 309.500 4.155 0 50 DIAA CC(C)NCCOc1ccc2cc(-c3cncc(F)c3)ccc2c1 1875290691 XGYQVNMOWARUHX-UHFFFAOYSA-N 324.399 4.418 0 50 DIAA C[C@H](CC(=O)Nc1nc2c(s1)CCCC2)c1ccccc1 249748 SQYQVPKVHQHXLJ-GFCCVEGCSA-N 300.427 4.154 0 50 DIAA FC(F)(F)c1cccc(NC(=S)N2CCCCCC2)c1 611302 ICCIBPWTQSXQME-UHFFFAOYSA-N 302.365 4.278 0 50 DIAA CCOc1ccc(Nc2nc(N)c(C(=O)C(C)(C)C)s2)cc1 614371 WCTLVPZBYSDTAH-UHFFFAOYSA-N 319.430 4.096 0 50 DIAA CCCCNC(=O)Oc1ccc2cc(Br)ccc2c1 2143432 HPNBLXPEHNOSCV-UHFFFAOYSA-N 322.202 4.491 0 50 DIAA O[C@H](SCc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2172566 BOCIJEAEALDCIC-MRVPVSSYSA-N 306.041 4.262 0 50 DIAA Clc1cc(Br)ccc1OCCNC1CCCC1 2845349 REALXJKOHZHJSA-UHFFFAOYSA-N 318.642 4.014 0 50 DIAA O=Cc1c(-c2ccc(Br)cc2)[nH]c2ccccc12 4201291 FEIAOCBFWHOZAF-UHFFFAOYSA-N 300.155 4.410 0 50 DIAA in-vitro O=C(N[C@H]1CC1(c1ccccc1)c1ccccc1)c1ccccc1 5014585 ZMMBJYSRTXCIDR-FQEVSTJZSA-N 313.400 4.175 0 50 DIAA O=c1[nH]c(=S)[nH]c2sc3c(c12)CCC1(CCCCC1)C3 17780187 DPMLJMLQCFTONW-UHFFFAOYSA-N 306.456 4.086 0 50 DIAA O=[N+]1C(c2ccccc2)=C(c2ccccc2)N(O)[C@H]2CCCC[C@@H]21 33343848 ORDFLFRJKXTMTM-ROUUACIJSA-N 321.400 4.307 0 50 DIAA Cc1ccc(CN(Cc2ccncc2)C(=O)[C@@H]2CC2(C)C)s1 97346760 KAKUSGZOOUAJTQ-INIZCTEOSA-N 314.454 4.026 0 50 DIAA CCCC[C@@H](NC(=O)Cc1cc(F)ccc1C)c1cccnc1 822830956 ZVEGYTIPCXCEMW-GOSISDBHSA-N 314.404 4.119 0 50 DIAA CCCC[C@@H](NC1CCC2(CCNCC2)CC1)c1cccnc1 952968185 KJGZNNAYMYNOBT-LJQANCHMSA-N 315.505 4.215 0 50 DIAA CC(C)(C)C(=O)Nc1ccc(NC(=O)C2CC=CC2)cc1Cl 952983797 WFHPWHCLYMNXLV-UHFFFAOYSA-N 320.820 4.229 0 50 DIAA Cc1ccc(C(=O)C[C@@H](C(=O)O)c2c[nH]c3ccccc23)c(C)c1 1248504260 HGUYAIJBXSQXGV-MRXNPFEDSA-N 321.376 4.226 0 50 DIAA in-vitro C[C@H](NCC1(c2ncccc2F)CC1)c1ccc2cccnc2c1 2325787694 PTVBJQAHUGTUII-AWEZNQCLSA-N 321.399 4.151 0 50 DIAA Cc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1ccncc1 314488 RAXRPTAUAYBBLM-LJQANCHMSA-N 315.376 4.161 0 50 DIAA O=C(c1ccccc1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 385997 NXXDDNZTHMUWJN-OAHLLOKOSA-N 322.389 4.333 0 50 DIAA CCOc1cc(C=O)cc(Cl)c1OCc1cccc(F)c1 454059 NXARVYNPWLQJSX-UHFFFAOYSA-N 308.736 4.269 0 50 DIAA O=C(NCCc1ccccc1)c1ccc(-c2ccc(F)cc2)o1 1061508 SSRAGOVWFBNZDO-UHFFFAOYSA-N 309.340 4.058 0 50 DIAA O=C(/C=C/c1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12 2383579 FFZHSVFKAWZFSF-JXMROGBWSA-N 324.811 4.193 0 50 DIAA CCCC[C@H](CC)COC(=O)NC(C(F)(F)F)C(F)(F)F 2975524 YWLRFZSSGWKZBI-QMMMGPOBSA-N 323.277 4.422 0 50 DIAA biogenic O=C(CCc1ccccc1)N[C@@H]1CCCC[C@H]1Cc1ccco1 5073875 VOQVDQFARQUJTM-PKOBYXMFSA-N 311.425 4.130 0 50 DIAA CC(C)[C@H](c1cc2ccccc2n1C)n1nnc2ccccc21 5285075 GQWGBHBYMRCGPW-LJQANCHMSA-N 304.397 4.168 0 50 DIAA CC(C)n1ncc2c(C(=O)Nc3ccccc3)cc(C3CC3)nc21 12871689 LMZSTHNBNBPXFH-UHFFFAOYSA-N 320.396 4.142 0 50 DIAA Cc1ccccc1[C@@H]1CCCN(C(=O)c2cc(C(C)C)no2)C1 19113529 AOBURNRVWTUHLF-OAHLLOKOSA-N 312.413 4.126 0 50 DIAA Clc1ccc(CN2CCN(c3ccccc3)CC2)c(Cl)c1 55543481 LFLOOYMIFNSBQK-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA O[C@]1([C@@H](c2ccccc2)c2ccccn2)CCCc2ccccc21 71767133 CJPSKHSJOBNTAC-FCHUYYIVSA-N 315.416 4.438 0 50 DIAA C[C@@H](c1ccc(-c2cnc3[nH]cnc3c2)cc1)N1CCCCC1 96148239 GUKIHUADFSARBQ-AWEZNQCLSA-N 306.413 4.172 0 50 DIAA Cc1coc(-c2cccc(N[C@@H]3[C@H]4CCO[C@@H]4C34CCC4)c2)n1 195552494 YNAZOTTYJCTMPU-ZACQAIPSSA-N 310.397 4.020 0 50 DIAA CCN(CC)CCCOc1ccc(Br)cc1Cl 230552905 XCNALLTVIWWMHU-UHFFFAOYSA-N 320.658 4.213 0 50 DIAA Cc1cccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)c1 244647025 GTOXLWVKYOYTEF-NHCUHLMSSA-N 312.501 4.224 0 50 DIAA O=C(O)CC[C@@H]1CCCN(Cc2ccc(-c3ccccc3)o2)C1 901552652 FDZKIPCLZHYXLI-HNNXBMFYSA-N 313.397 4.023 0 50 DIAA CCCSCc1nnc2sc(-c3cccc(Cl)c3)nn12 1772491377 IXDGFMSKIKZCGQ-UHFFFAOYSA-N 324.862 4.149 0 50 DIAA C[C@](O)(CNCc1ccc2c(c1)CCCC2)CC1CCCCC1 2325841608 BCPXYCCMLZXGIL-OAQYLSRUSA-N 315.501 4.376 0 50 DIAA CCOc1ccccc1OCC(=O)Nc1c(C)cc(C)cc1C 145591 NWENRPHKPFDWHK-UHFFFAOYSA-N 313.397 4.028 0 50 DIAA COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1 376837 AJEVSSKUFAVOBS-UHFFFAOYSA-N 323.436 4.245 0 50 DIAA O=CN1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 436287 ZDVYLNJZXDEJGP-HXUWFJFHSA-N 300.361 4.147 0 50 DIAA CC(=O)OC[C@@]12CO[C@H](c3ccccc3)[C@@H](C(C)=C[C@H]1C)[C@@H]2C 519033 VCHXOWGOUYSRMD-GOKSDJKOSA-N 314.425 4.156 0 50 DIAA biogenic CCn1nc(C)c2c(C(F)F)cc(-c3ccc(OC)cc3)nc21 2732353 DAKUKCVZJAQDNJ-UHFFFAOYSA-N 317.339 4.373 0 50 DIAA COc1ccc(/C=C/C(=O)N[C@@H](C)CCCC(C)C)cc1OC 2830432 MMOOEYBRMAHMPD-PABFRNLHSA-N 319.445 4.048 0 50 DIAA CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1 4808161 POQDXIFVWVZVML-UHFFFAOYSA-N 322.452 4.094 0 50 DIAA in-man CCc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1 4991313 FWPMOWFREMXLAZ-UHFFFAOYSA-N 322.452 4.487 0 50 DIAA NC(=O)N1c2ccccc2C=C(Br)c2ccccc21 6117165 FGWUKVYDIGVLTD-UHFFFAOYSA-N 315.170 4.110 0 50 DIAA Fc1ccccc1NC(=S)NCCc1cccc(Cl)c1 7390072 VIEDMYRXVPDJGL-UHFFFAOYSA-N 308.809 4.008 0 50 DIAA O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccccc2)C1 15064664 JFUFQQLHWQVMNQ-QGZVFWFLSA-N 313.828 4.435 0 50 DIAA Cc1ccc(C)c(-c2nc(NC(=O)c3ccncc3)sc2C)c1 16603013 DDMSOSCDTPKDCF-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA Cc1ccccc1N1CCN(Cc2cccc3ccccc23)CC1 19536795 ARWQVLAPMQHGGL-UHFFFAOYSA-N 316.448 4.470 0 50 DIAA COc1cccc(-c2cc(C(F)(F)F)c3c(C)noc3n2)c1 20605088 YFNDYKJCBNTGNT-UHFFFAOYSA-N 308.259 4.226 0 50 DIAA COc1ccc(-c2ccnc3c(-c4ccccc4)c(C)nn23)cc1 22607292 NCLDHLZWISTMTB-UHFFFAOYSA-N 315.376 4.380 0 50 DIAA Cc1cc(NC(=O)OC(C)(C)C)cc(C)c1Br 65336848 CMNVKVHPODARGJ-UHFFFAOYSA-N 300.196 4.413 0 50 DIAA in-vitro CC(C)(C)OC(=O)Nc1ccc(Br)c(Cl)c1 166845499 RMEYTKODWQFCLB-UHFFFAOYSA-N 306.587 4.450 0 50 DIAA FC(F)(F)c1ccc(N2CCCC[C@H]2c2ccccc2)nn1 225603072 ZKIPIRBFKIULAT-ZDUSSCGKSA-N 307.319 4.227 0 50 DIAA C(=C/c1ccccc1)\CN1CCC[C@H]1c1cccc2c1OCCO2 303123354 AKOJLKHENPSTPZ-SQUITACLSA-N 321.420 4.308 0 50 DIAA CN(C)CCCOc1ccc(-c2ccc(C(C)(C)C)cc2)cn1 1857613318 KAIAGPOWOYOURN-UHFFFAOYSA-N 312.457 4.377 0 50 DIAA Cc1ccc(-c2ccccc2)cc1C(=O)NCC[C@@H]1CC[C@H](C)O1 1875341742 FUICEGFTQFBUDV-LPHOPBHVSA-N 323.436 4.349 0 50 DIAA Cc1cc(NC(=O)/C=C/c2ccco2)ccc1Br 310676 WRPSKZSPOBXRKX-FNORWQNLSA-N 306.159 4.002 0 50 DIAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)cc1 316805 HGDXVTDOHMKKCN-UHFFFAOYSA-N 314.816 4.121 0 50 DIAA O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1 441592 XTCYKXYLOUABIM-UHFFFAOYSA-N 306.152 4.122 0 50 DIAA COc1ccc(-c2noc(-c3cc(Cl)ccc3OC)n2)cc1 617857 UGVAQGGKCNXPKK-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA CC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 3200580 DAYCVGFEQRYSFG-CQSZACIVSA-N 322.360 4.125 0 50 DIAA Brc1cccc(-c2noc(Cc3ccccc3)n2)c1 4840400 AAJZSQXNWXQMSQ-UHFFFAOYSA-N 315.170 4.090 0 50 DIAA CC[C@@H]1SC(N2CCCCCC2)=NN=C1c1ccccc1 5023884 ZCJGPMSGQGJEMM-HNNXBMFYSA-N 301.459 4.148 0 50 DIAA Cc1cc(OC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)ccc1C(C)C 13154954 AKQJFRFSGLFOOG-KSZLIROESA-N 319.489 4.121 0 50 DIAA c1ccc([C@@H]2CN(Cc3ccoc3)Cc3ccccc3O2)cc1 14885114 JQEWCUKOQCEXTQ-FQEVSTJZSA-N 305.377 4.416 0 50 DIAA C[C@H]1[C@H]2CCCN2CCN1Cc1cccc(Oc2ccccc2)c1 22078294 LNEOUCDXRBFVTR-LAUBAEHRSA-N 322.452 4.147 0 50 DIAA COc1cccc(Cl)c1-c1ccc(CN2CCCCC2)cn1 65493889 OHACLOKZRRBLRE-UHFFFAOYSA-N 316.832 4.397 0 50 DIAA Clc1ccc([C@H]2CN(c3ccnc4ccccc34)CCO2)cc1 71754443 QUDWVKHCLCJSED-LJQANCHMSA-N 324.811 4.466 0 50 DIAA Clc1ccc(-c2ccnc3nc(Cc4ccccc4)nn23)cc1 72115885 KJPBTJYBSQCFDW-UHFFFAOYSA-N 320.783 4.036 0 50 DIAA COc1cccc([C@H](C)n2ccnc2-c2ccc(C(C)=O)cc2)c1 72427402 PPJFMUMCNVAFDP-AWEZNQCLSA-N 320.392 4.371 0 50 DIAA CC(C)(C)OC(=O)N1CCCc2cc(Br)ccc21 74937893 HXVKARGTRMNFQU-UHFFFAOYSA-N 312.207 4.137 0 50 DIAA Cc1ccccc1C(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1 170618302 SNWFHJHDYOMPNQ-INIZCTEOSA-N 320.348 4.173 0 50 DIAA CCCn1nc(C)c(C(=O)N2CCCC[C@H]3CCCC[C@H]32)c1C 252549310 RDOANPOTAAKDIS-IAGOWNOFSA-N 317.477 4.095 0 50 DIAA O=[N+]1C(c2ccc(-c3ccccc3)cc2)=CN(O)[C@H]2CCCC[C@@H]21 334157318 WCTJKYVODWDZRK-OALUTQOASA-N 321.400 4.447 0 50 DIAA Cc1nn(C(C)C)cc1-c1cc(OC(F)(F)F)ccc1O 426420536 GSWSHGSHLKMOJD-UHFFFAOYSA-N 300.280 4.044 0 50 DIAA Oc1cccc(CNC[C@@H](c2ccccc2)C2CC2)c1Cl 645181695 ADTDIZIFVJXLII-INIZCTEOSA-N 301.817 4.329 0 50 DIAA C[C@@H]1CN(Cc2cc(O)cc(C(F)(F)F)c2)c2ccccc2O1 1474418957 PTDWNEOHLDYOPL-LLVKDONJSA-N 323.314 4.199 0 50 DIAA Cc1c(Cl)cccc1NC(=S)NCc1ccc(F)cc1 307277 CEQFMOULOCVAHO-UHFFFAOYSA-N 308.809 4.274 0 50 DIAA CN(c1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 310652 BGSDOJXPIXZCRC-UHFFFAOYSA-N 323.417 4.179 0 50 DIAA Cc1ccc(C(=O)CSc2nccn2-c2ccccc2)cc1 4003114 BVTQVXKWNPSFEE-UHFFFAOYSA-N 308.406 4.156 0 50 DIAA CCc1cc(-c2n[nH]cc2Oc2ccccc2)c(O)cc1OC 4755678 MTAYLTFKZUXGCQ-UHFFFAOYSA-N 310.353 4.146 0 50 DIAA COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1 6731506 BSQKEUHUCFRIMV-UHFFFAOYSA-N 324.424 4.182 0 50 DIAA C[C@@H](NC(=O)Nc1cc(Cl)ccc1Cl)c1ccccn1 13331891 CYFXDQGTGKZLMY-SECBINFHSA-N 310.184 4.271 0 50 DIAA Fc1cccc(CC[C@H]2CCCN(Cc3nccs3)C2)c1 14974419 NRQZBVRXGJOXMT-OAHLLOKOSA-N 304.434 4.127 0 50 DIAA C(=C/c1ccccc1)\CN1CCN(C/C=C/c2ccccc2)CC1 20058858 LPEUKGZZZUTWAH-FNCQTZNRSA-N 318.464 4.031 0 50 DIAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)c(Cl)c2)no1 45030727 VBQPERIJLGFAPH-OAHLLOKOSA-N 319.792 4.314 0 50 DIAA Cc1cccc(C)c1Oc1ncccc1CNC(=O)C(C)(C)C 67947829 KXFFURSMFCHDEN-UHFFFAOYSA-N 312.413 4.153 0 50 DIAA CC(C)c1cnc(NC(=O)N[C@H]2CCCc3occc32)s1 192395722 SIAUEXVPPYIFNQ-NSHDSACASA-N 305.403 4.059 0 50 DIAA CCc1ncnc(N[C@@H](CC(C)(C)C)c2cccnc2)c1F 952986197 FRXYAOUNRHJPLJ-AWEZNQCLSA-N 302.397 4.163 0 50 DIAA CC(C)[C@@H](C(=O)Nc1cnn(C(C)C)c1)c1ccc(Cl)cc1 1529105218 YKHSKVGRMWBDDY-MRXNPFEDSA-N 319.836 4.496 0 50 DIAA C[C@@H]1C[C@H](c2ccsc2)CN1C[C@@H]1CCOC2(CCC2)C1 2325801019 RGICBDFBIOAIHS-INMHGKMJSA-N 305.487 4.275 0 50 DIAA COc1ccccc1[C@@H]1CC(=O)Nc2ccc3ccccc3c21 306425 NUBNSMJRDDJKQE-INIZCTEOSA-N 303.361 4.323 0 50 DIAA O=S(=O)(c1ccccc1)C(c1ccccc1)c1ccccc1 439084 QIDAQLGNZCUYBP-UHFFFAOYSA-N 308.402 4.250 0 50 DIAA COc1ccccc1NC(=O)CCSc1ccc(Cl)cc1 563624 XQHBIYUMQXIULC-UHFFFAOYSA-N 321.829 4.470 0 50 DIAA CC[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2)C1 2558438 AYTKNGUGMPXJMR-NSHDSACASA-N 300.427 4.098 0 50 DIAA CC(C)c1ccc([C@H](CC(=O)O)NC(=O)C2CCCCC2)cc1 4089508 QLDYPMONFFZHEJ-KRWDZBQOSA-N 317.429 4.022 0 50 DIAA Cc1cccc(C)c1NC(=O)c1sccc1Br 4542014 KZTHZUDADBNMJE-UHFFFAOYSA-N 310.216 4.380 0 50 DIAA COc1ccc(-c2ccc(CNCc3ccco3)o2)cc1Cl 4942961 GSSGHAVKIJSOJM-UHFFFAOYSA-N 317.772 4.491 0 50 DIAA Clc1ccc([C@@H]2CC(c3nc4ccccc4s3)=NN2)cc1 5740079 XNLAFCUYWQBUTB-ZDUSSCGKSA-N 313.813 4.388 0 50 DIAA CC[C@@H]1OC[C@@H](COc2ccc(Oc3ccccc3)cc2)O1 6706990 ZDOOQPFIGYHZFV-QZTJIDSGSA-N 300.354 4.009 0 50 DIAA biogenic CCC(CC)c1nnc(NC(=O)c2cc3ccccc3o2)s1 8315470 YNTMXLSPNFBSFV-UHFFFAOYSA-N 315.398 4.440 0 50 DIAA CC[C@H](NC(=O)c1c(C)noc1C)C12CC3CC(CC(C3)C1)C2 13330744 KSVFZLPPRMDOCE-DZPQGLOJSA-N 316.445 4.016 0 50 DIAA COc1ccc([C@H](O)C[C@H](O)c2ccc(C(C)(C)C)cc2)cc1 77028344 GTIRDWBOUTYFQO-RBUKOAKNSA-N 314.425 4.150 0 50 DIAA CCCCc1noc(CN2CCC[C@H]2c2cccc(C)c2C)n1 170639778 CRFTUFRKYISTMA-KRWDZBQOSA-N 313.445 4.366 0 50 DIAA CCN(C(=O)OC(C)(C)C)c1ccc(Br)c(F)c1 261494032 OFQMZBFMLKTSAS-UHFFFAOYSA-N 318.186 4.350 0 50 DIAA Cc1noc(C)c1-c1noc([C@@H]2CCC[C@@H](C(F)(F)F)C2)n1 333739145 VJJIDMBJYSMPAQ-NXEZZACHSA-N 315.295 4.178 0 50 DIAA Clc1c(-c2nnc([C@@H]3CCCO3)o2)sc2ccccc12 1322652044 NWJKWXHBCAJFEE-VIFPVBQESA-N 306.774 4.456 0 50 DIAA c1ccc([C@H]2c3ccccc3CCN2C[C@H]2C[C@]23CCOC3)cc1 1875344095 DKDDAOHDTLAOGI-HJNYFJLDSA-N 319.448 4.061 0 50 DIAA NCCc1c[nH]c2ccc(-c3cc(F)ccc3OC(F)F)cc12 2325821398 LXGZEGZTUCXLLW-UHFFFAOYSA-N 320.314 4.077 0 50 DIAA CC[C@@H](NC(=O)c1ncc(F)c2ccccc12)C1CCCC1 2325841794 GIQLZZGHGUERTO-MRXNPFEDSA-N 300.377 4.073 0 50 DIAA C[C@H]1C[C@@H](NC(=O)c2ccccc2Br)CC(C)(C)C1 224412 KBONKRUNHZUBQR-NWDGAFQWSA-N 324.262 4.394 0 50 DIAA O=C(CSCc1cccc(Cl)c1)Nc1cccc(F)c1 473219 KACAZPLFXJSICG-UHFFFAOYSA-N 309.793 4.351 0 50 DIAA O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)C1CCCCC1 3883247 RPRAWHDYGHHKOM-UHFFFAOYSA-N 322.619 4.331 0 50 DIAA CCn1c(S)nnc1-c1cc2c(s1)-c1ccccc1CC2 5962133 WQOPSQDNCDMMQN-UHFFFAOYSA-N 313.451 4.081 0 50 DIAA Cc1cccc([C@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)c1 19787506 PZIQIRXKZZQICA-INIZCTEOSA-N 312.413 4.126 0 50 DIAA Cc1ccc([C@H]2C[C@@H](C)CCN2C(=O)Nc2ccncc2F)o1 120525823 IIJUKCXCQQZARI-XHDPSFHLSA-N 317.364 4.127 0 50 DIAA CS[C@H](C)CC(=O)NC(c1cccs1)c1cccs1 122754768 LVNAWCPSPHHQTD-SNVBAGLBSA-N 311.497 4.157 0 50 DIAA COc1cccc(Oc2ncccc2CN[C@@H](C)C2CCC2)c1 178738756 QWMCRMJUWJFYJG-AWEZNQCLSA-N 312.413 4.161 0 50 DIAA COCc1ccc(NC(=O)Nc2cccc([C@@H](C)OC)c2)cc1 193526787 AOUICXAAGMCQRQ-CYBMUJFWSA-N 314.385 4.184 0 50 DIAA CCN(Cc1ccc2cccc(Cl)c2n1)[C@@H]1CCCC[C@H]1O 215239114 PHAGXSUPINBKQC-IAGOWNOFSA-N 318.848 4.014 0 50 DIAA COc1ccc(-c2cc(C(=O)O)cc(-c3ccccc3)n2)cc1 328579033 JURBSAKBJBGOCJ-UHFFFAOYSA-N 305.333 4.122 0 50 DIAA Cc1nc2c(s1)[C@H](NC(=O)c1cccc(C3CC3)c1)CCC2 846954257 HDJATIDCBQONBL-MRXNPFEDSA-N 312.438 4.136 0 50 DIAA CC[C@H](C)Oc1ccccc1-c1nccn1C1CCOCC1 1857715661 BXFKARWNAOWZDX-AWEZNQCLSA-N 300.402 4.079 0 50 DIAA O=c1n(Cc2ccc(C3CCCC3)cc2)ccn1-c1ccccc1 2325864129 HNKUTICHOQMLOZ-UHFFFAOYSA-N 318.420 4.345 0 50 DIAA CCc1ccc(NC(=O)c2ccc(SC)cc2OC)cc1 455723 TVWPHPXOIGZKPD-UHFFFAOYSA-N 301.411 4.232 0 50 DIAA CSc1ccc(-c2nn(-c3ccc(F)cc3)cc2C=O)cc1 732206 JJTSDRKXQLDNEO-UHFFFAOYSA-N 312.369 4.213 0 50 DIAA CCOc1ccc(OCCCCOc2ccccc2C=O)cc1 2991243 ADPMPJVZHHIESJ-UHFFFAOYSA-N 314.381 4.136 0 50 DIAA CCn1c2ccccc2c2cc(CNCc3ccccn3)ccc21 4942797 YPJMOVVQKBFRNH-UHFFFAOYSA-N 315.420 4.499 0 50 DIAA C[C@@H](NC(=O)c1ccc(N2CCCCC2)cc1)c1ccccc1 7504870 LBHYXKUQKRWDDX-MRXNPFEDSA-N 308.425 4.168 0 50 DIAA C[C@H](c1cncs1)N(C)Cc1ccc(CCC(C)(C)O)cc1 72468015 NQOGZIMYEPYVTP-CQSZACIVSA-N 318.486 4.040 0 50 DIAA O[C@@]1(c2ccccc2)CCN(Cc2cccc(-c3ccco3)c2)C1 97742801 JPBDLCWMYXIMNL-NRFANRHFSA-N 319.404 4.040 0 50 DIAA CC(C)c1cnc(NC(=O)N(C)[C@@H]2CCc3ccccc32)s1 192399183 WUJRBOLCHRABPF-CQSZACIVSA-N 315.442 4.418 0 50 DIAA O=C(O)CCCN(Cc1ccc(Cl)cc1)CC1C[C@@H]2C[C@H]2C1 1615554977 ZPISJPKBAINONX-HZPDHXFCSA-N 321.848 4.053 0 50 DIAA CCc1cccc(CC)c1NS(=O)(=O)c1ccc(Cl)cc1 145194 YHHDZTQTDPGVTB-UHFFFAOYSA-N 323.845 4.266 0 50 DIAA Cc1cc(OCC(=O)N[C@H](C)c2ccccc2)cc(C)c1Cl 318836 WYOXITWVLDCQLT-CQSZACIVSA-N 317.816 4.213 0 50 DIAA CCOc1ccc([C@@H](C)NC(=O)[C@H](C)Cc2ccccc2)cc1 451240 VHEYCWSZIUGSIR-HZPDHXFCSA-N 311.425 4.141 0 50 DIAA COc1c(C(=O)N[C@@H](C)c2ccccc2)ccc2ccccc12 471198 VPWPKXJSNCGPQG-AWEZNQCLSA-N 305.377 4.339 0 50 DIAA CCCN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 759180 WZOWZBUMFFJZSP-UHFFFAOYSA-N 323.845 4.254 0 50 DIAA CCOc1ccc(OCCSc2nc3ccccc3o2)cc1 2480171 FNEGQPOKCWGBRE-UHFFFAOYSA-N 315.394 4.398 0 50 DIAA C[C@H](NC(=S)Nc1ccc(OC(F)F)cc1)C(C)(C)C 3078652 YYSGVNYHHCLDSS-VIFPVBQESA-N 302.390 4.009 0 50 DIAA Cc1cccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)c1 5050730 AVQZNPLKFBYRHU-UHFFFAOYSA-N 309.287 4.031 0 50 DIAA Cc1cc(C)c(C(=O)Nc2ccc(Br)cn2)c(C)c1 6715611 QFQDVLBKEQYDEB-UHFFFAOYSA-N 319.202 4.022 0 50 DIAA O=C(Nc1nc2ccc(Cl)cc2s1)NC1CCCCC1 8274547 JNWNZBLSMJABEF-UHFFFAOYSA-N 309.822 4.404 0 50 DIAA Cc1noc(C)c1C(=O)Nc1ccccc1Oc1ccccc1 9502535 NWEPCDSYHCZPIT-UHFFFAOYSA-N 308.337 4.336 0 50 DIAA Cc1cc(Br)c2cccc(Br)c2n1 32099872 ZTIXHNVOIKNFKE-UHFFFAOYSA-N 300.981 4.068 0 50 DIAA in-vitro Cc1noc(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(Cl)cc1 33270517 VUOQRRSEXQLNSW-AWEZNQCLSA-N 319.792 4.314 0 50 DIAA COc1cccc(CC[C@H]2CCCN(c3nccs3)C2)c1 72429905 MROKRDDDROLQQX-OAHLLOKOSA-N 302.443 4.001 0 50 DIAA COCCC[C@H]1CCCCN1C(=O)c1cccc2ccccc12 77534798 DGGUTXPWXXAYSL-QGZVFWFLSA-N 311.425 4.261 0 50 DIAA NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 239432970 XALTUCOIORLBHQ-YJKZWKBDSA-N 318.420 4.082 0 50 DIAA COc1ccc([C@H]2CCCCCN2C(=O)/C=C/C(C)C)cc1 252483821 FJCUCIOLDZQFJS-INMULRNOSA-N 301.430 4.351 0 50 DIAA Cc1cc([C@@H](C)NC(c2ccccc2)c2ccccc2)n(C)n1 793514297 FEOQXJOPWOSSFC-MRXNPFEDSA-N 305.425 4.169 0 50 DIAA Cc1ccc(-c2ccc(C(=O)NCC[C@H]3CCCOC3)cc2)cc1 952982278 PHKVVLWKAYQXFX-QGZVFWFLSA-N 323.436 4.209 0 50 DIAA CCOC(=O)c1cnc2cccc(C(F)(F)F)c2c1Cl 953019341 USBKHXKUSCFHGP-UHFFFAOYSA-N 303.667 4.084 0 50 DIAA Cc1cc(Cl)ncc1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1668012509 JHUXKAIYWXYSKG-QWHCGFSZSA-N 307.825 4.134 0 50 DIAA CCCn1nc([C@@H](C)OCC)nc1-c1cc2ccc(C)cn2c1 1875347155 JDGZHSPKDZIKAK-CQSZACIVSA-N 312.417 4.014 0 50 DIAA CSc1cc(-c2cc3c4c(c2)CC(=O)N4CCC3)ccc1F 2325776533 VZQLXILYFXSXTO-UHFFFAOYSA-N 313.397 4.050 0 50 DIAA CN(CCCCO)[C@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 2325840487 BYECFNGSTFQMFK-BBRMVZONSA-N 316.272 4.334 0 50 DIAA Cc1ccc(NC[C@@H](O)Cn2c(C)c(C)c3ccccc32)c(C)c1 96665 YRHSWBRHYHSFNY-GOSISDBHSA-N 322.452 4.348 0 50 DIAA COc1ccccc1[C@H]1CC(=O)Nc2c1ccc1ccccc21 124193 ZIRWQVGMBRMAPT-QGZVFWFLSA-N 303.361 4.323 0 50 DIAA CC[C@H]1CCCCN1C(=O)c1c(F)c(F)cc(C)c1Cl 464814 PUDJGKIXEJVENI-JTQLQIEISA-N 301.764 4.331 0 50 DIAA O=C(Nc1ccccc1F)[C@@]1(c2ccccc2)CC1(Cl)Cl 2188938 DQOWDQIAPWGAKS-HNNXBMFYSA-N 324.182 4.280 0 50 DIAA C[C@H]1CCc2sc3ncnc(NCc4ccccc4)c3c2C1 2587418 PIMWGBUMIBGDHW-LBPRGKRZSA-N 309.438 4.428 0 50 DIAA CCCCCc1nnc(NC(=O)[C@@H](CC)c2ccccc2)s1 2854021 YEOATUGLKHIGOP-AWEZNQCLSA-N 317.458 4.403 0 50 DIAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc(-c2cccc(Cl)c2)on1 3908235 WUQPYHFFCHVVOJ-RYUDHWBXSA-N 318.804 4.398 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 4811130 LUYZKGYQJBGNGT-ZWKOTPCHSA-N 319.832 4.372 0 50 DIAA Cc1ccc(Oc2ncccc2CNC2CCC2)c(F)c1F 11822072 UZRXUFGKOSRZDD-UHFFFAOYSA-N 304.340 4.103 0 50 DIAA CC(=O)c1ccc(NC(=S)N2c3ccccc3C[C@H]2C)cc1 13683957 LJJXQLJOIQPZDX-GFCCVEGCSA-N 310.422 4.037 0 50 DIAA CC[C@H](C)N(Cc1ccncc1)C(=O)c1ccc(Cl)s1 55370275 JRGSDGUTLKESKC-NSHDSACASA-N 308.834 4.237 0 50 DIAA C[C@H](c1cccc(-c2ccc(C(=O)O)cc2Cl)c1)N(C)C 67472624 SFKXWWHNXSAKAG-LLVKDONJSA-N 303.789 4.328 0 50 DIAA Cc1ccc(-c2nccn2C[C@@H](c2sccc2C)N(C)C)o1 77286790 RIHOEZUHPXSLMH-AWEZNQCLSA-N 315.442 4.124 0 50 DIAA CC[C@H](C)n1cc(C)c2c(C(=O)O)cc(Br)cc21 169015275 CHASPSXISNLSOM-VIFPVBQESA-N 310.191 4.381 0 50 DIAA in-vitro Cc1cscc1NC(=O)N1CC[C@H](C(F)(F)F)C1(C)C 239667691 BRLHFMXNRSYOGB-JTQLQIEISA-N 306.353 4.251 0 50 DIAA C[C@H](N[C@H](C)c1ccccc1)c1ccc(Br)cn1 279631421 BVDOQWROGFRTOT-NEPJUHHUSA-N 305.219 4.256 0 50 DIAA CC(C)c1ccc(Cc2cc(C(=O)N3C[C@H]4CC[C@H]3C4)on2)cc1 299783559 WRWGDDQUVVYCEZ-YJBOKZPZSA-N 324.424 4.013 0 50 DIAA Cc1ccc(C)c2[nH]c(-c3ccc(Oc4cnccn4)cc3)nc12 430939801 MQNOQYNTRMTICZ-UHFFFAOYSA-N 316.364 4.429 0 50 DIAA C[C@@H](c1cccc(F)c1)c1noc([C@H]2Cc3ccccc3CO2)n1 897070037 RTPUWQZEXZQWIY-YVEFUNNKSA-N 324.355 4.175 0 50 DIAA FC1(c2cccnc2)CN(c2nc3ccc(Cl)cc3s2)C1 2325855380 VSUIHRJWBSKHGJ-UHFFFAOYSA-N 319.792 4.030 0 50 DIAA COc1cccc(NC(=O)COc2ccccc2C(C)(C)C)c1 133608 ITHVLKDPDLXAPI-UHFFFAOYSA-N 313.397 4.010 0 50 DIAA CC[C@@H](C)c1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1 183770 JUCHRTZHMFOHRD-CYBMUJFWSA-N 311.381 4.378 0 50 DIAA Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc(N)s1 306326 HCCCRZWBZCDBCN-UHFFFAOYSA-N 307.488 4.327 0 50 DIAA COC(=O)c1c(N)sc(C)c1-c1ccc(C(C)(C)C)cc1 442685 BSORCOPBZGKVFB-UHFFFAOYSA-N 303.427 4.390 0 50 DIAA COc1ccc(-c2csc(NCc3ccco3)n2)cc1C 460154 MCGNOXDETLWISR-UHFFFAOYSA-N 300.383 4.332 0 50 DIAA aggregator CCc1cc(=O)oc2cc(OCc3ccc(F)cc3F)ccc12 608757 RGNVEKRAMYYXEO-UHFFFAOYSA-N 316.303 4.213 0 50 DIAA Cc1cccc(C)c1OCC(=O)Nc1ccc(F)c(Cl)c1 615614 AYYKMKUIZVWXAW-UHFFFAOYSA-N 307.752 4.113 0 50 DIAA Cc1ccc(C)c(OCCCC(=O)Nc2ccc(F)cc2)c1 1779903 IVKORBULHAEVKD-UHFFFAOYSA-N 301.361 4.240 0 50 DIAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccco1 4423083 HWQYWAZUGJIEJT-HNNXBMFYSA-N 321.376 4.030 0 50 DIAA O=c1c2cc(Cl)cc(Cl)c2[nH]c(=S)n1-c1ccccc1 8729939 WZEKTVJFEXAYCF-UHFFFAOYSA-N 323.204 4.355 0 50 DIAA CCOc1cc(CN2CCC[C@H]3CCCC[C@@H]32)ccc1OC 16662727 JCTVLHBCLHHSOQ-SJORKVTESA-N 303.446 4.249 0 50 DIAA O=C(Nc1ccc2c(c1)CCC2)Nc1nc2c(s1)CCCC2 20494131 YODUEBDGAABWLZ-UHFFFAOYSA-N 313.426 4.155 0 50 DIAA C[C@H]1C[C@@H](c2cccnc2)N(Cc2ncccc2C(F)(F)F)C1 225566828 VEDLWDKSIAHWLU-LRDDRELGSA-N 321.346 4.079 0 50 DIAA CCOc1ccccc1C(=O)Nc1ncc(C(C)(C)C)s1 464091121 QWSNBVCXPFEKBS-UHFFFAOYSA-N 304.415 4.092 0 50 DIAA Clc1ccc(-c2ccnc3nc(C4CCC4)nn23)c(Cl)c1 604418766 AGKMHTPNQDSADA-UHFFFAOYSA-N 319.195 4.366 0 50 DIAA CC(=O)c1ccc(C(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)o1 683618311 RMRSLLHSJZASKO-QGZVFWFLSA-N 323.392 4.164 0 50 DIAA CCc1ccccc1-n1nc([C@@H](C)CC)nc1[C@H]1CC1(F)F 1875348241 KFIMYABRGOWWPC-WCQYABFASA-N 305.372 4.466 0 50 DIAA Cc1cccc(C)c1NC(=O)c1cccc(Br)c1 293284 HCZIQBDCLWTBDF-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA O=C(Nc1ccc2c3c(cccc13)CC2)C(Cl)(Cl)Cl 317110 BCCVUKZGFNNPFI-UHFFFAOYSA-N 314.599 4.247 0 50 DIAA CCO[P@@](=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1 38636140 ZMDDERVSCYEKPQ-JOCHJYFZSA-N 316.337 4.392 0 50 DIAA CCCCCCN1CCC[C@H]1C(=O)Nc1c(C)cccc1C 257540389 MIDCKXNJSSCISZ-KRWDZBQOSA-N 302.462 4.287 0 50 DIAA FC(F)(F)c1cccc([C@H](NC2CCOCC2)C2CCC2)c1 367439708 WKWCHKGGXHOUDI-MRXNPFEDSA-N 313.363 4.315 0 50 DIAA CC(=O)c1cc(F)c(NC(=O)[C@@H](C)c2ccccc2)c(F)c1F 408514170 XYVABOOKHOZFDP-VIFPVBQESA-N 321.298 4.049 0 50 DIAA O=C([C@@H]1C[C@H]1c1cccc(Cl)c1Cl)N1CC[C@H]1C1CC1 452495679 DJNXFRWQSWRYOI-SCRDCRAPSA-N 310.224 4.108 0 50 DIAA CC(=O)Nc1ccc(C(=O)N2CCCCCc3ccccc32)cc1 460484095 VZSBJSHFCYVIQL-UHFFFAOYSA-N 322.408 4.018 0 50 DIAA CCC(CC)CN(CC)C(=O)c1oc(Br)cc1C 480041798 MZXQKBYTEMKHFV-UHFFFAOYSA-N 316.239 4.249 0 50 DIAA O[C@@H](c1ccc(-c2cccc(Cn3ccnc3)c2)cc1)C1CCC1 846781083 ZOPNUZFSOZRFGV-OAQYLSRUSA-N 318.420 4.432 0 50 DIAA FC(F)(F)c1cccc(CNc2nnc(C3CCCC3)o2)c1 849158728 FTQUPKXQDWQYHJ-UHFFFAOYSA-N 311.307 4.358 0 50 DIAA O=C(Cc1ccccc1)Nc1ccc(Br)c(Cl)c1 45866 AVTDAHWQYFWOCD-UHFFFAOYSA-N 324.605 4.284 0 50 DIAA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2CO)cc1 202789 KBUGMHOBUCBBIP-UHFFFAOYSA-N 322.408 4.066 0 50 DIAA c1ccc(-c2csc(N3CCN(c4ccccc4)CC3)n2)cc1 309977 XKHBELQLEUJDST-UHFFFAOYSA-N 321.449 4.137 0 50 DIAA CC[C@@H](OC(=O)c1ccccc1C(=O)O)[C@H](C)c1ccccc1 409674 UOFZNTZCBKYMPM-CXAGYDPISA-N 312.365 4.124 0 50 DIAA O=C1O[C@H](c2ccccc2)[C@@](O)(c2ccccc2)C12CCCCC2 533137 CMGWOXVVGCJYDU-NQIIRXRSSA-N 322.404 4.123 0 50 DIAA O=C(Oc1ccc2cc(Br)ccc2c1)N1CCCC1 611171 LTZNUWKUHDMGLH-UHFFFAOYSA-N 320.186 4.197 0 50 DIAA Brc1csc(Br)c1Br 2168512 ZDXQFDMBZUQHOM-UHFFFAOYSA-N 320.831 4.036 0 50 DIAA CSc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 2876814 GUSUQZUVOFITEL-UHFFFAOYSA-N 321.467 4.135 0 50 DIAA O=C(NCCCCc1ccccc1)C12CC3CC(CC(C3)C1)C2 4010496 OJKMKEJRZKYFPV-UHFFFAOYSA-N 311.469 4.342 0 50 DIAA COc1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)cc1 4192123 OCFOZMCWDIZFJP-UHFFFAOYSA-N 310.397 4.213 0 50 DIAA COc1cc2c(cc1NC(=S)NC(C)C)oc1ccccc12 6538582 ZZACBBZAJRLGMW-UHFFFAOYSA-N 314.410 4.289 0 50 DIAA CCOC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1 13468685 ATSKIOFXXKMJBH-UHFFFAOYSA-N 320.439 4.042 0 50 DIAA CCc1ccc(-c2cc(C(F)(F)F)c3cnn(C)c3n2)s1 20604999 NMWPVTADBHMIKF-UHFFFAOYSA-N 311.332 4.278 0 50 DIAA N[C@@H](c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1 131164193 QDNNIPSRLCCODT-ZDUSSCGKSA-N 301.695 4.287 0 50 DIAA COc1nc2ccccc2cc1CN1CCC(C(F)(F)F)CC1 225533319 CNZQIEFTAJDZGD-UHFFFAOYSA-N 324.346 4.018 0 50 DIAA CC[C@@H]1[C@@H](c2ccc(C)cc2)CCN1C(=O)c1cc(C2CC2)on1 252538359 MZBPFBXYFUNYDC-SJLPKXTDSA-N 324.424 4.269 0 50 DIAA CC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CC[C@H]1c1ccccc1 263560712 BQFUKVXZSBWTMJ-YLJYHZDGSA-N 323.436 4.401 0 50 DIAA O=C(O)c1ncc(C(F)(F)F)cc1Oc1ccc(Cl)cc1 390822244 BUSWDCPGNZHGKB-UHFFFAOYSA-N 317.650 4.244 0 50 DIAA C[C@H]1CCc2c(sc3ncnc(N4CCCCCC4)c23)C1 87336 LBIYZYHEFGVVSX-LBPRGKRZSA-N 301.459 4.197 0 50 DIAA CCOc1ccc(-c2nc3ccccc3c(C(=O)O)c2C)cc1 205049 VEPFYLLRLZROFV-UHFFFAOYSA-N 307.349 4.307 0 50 DIAA Oc1ccccc1-c1cc(-c2ccccc2)nc(N2CCCC2)n1 209784 UTNPSXMOVIMKDF-UHFFFAOYSA-N 317.392 4.116 0 50 DIAA CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(C)ccc2O)cc1 469904 WAUMFEDCHJYYEV-CQSZACIVSA-N 313.397 4.232 0 50 DIAA CC(C)(C)c1cc([C@H]2CN(N=O)C(=O)O2)cc(C(C)(C)C)c1 4776252 WFVIFBXUBCRZDA-CQSZACIVSA-N 304.390 4.456 0 50 DIAA CC(C)C(=O)Nc1cccc(C(=O)NC2CCCCCCC2)c1 4814343 HECOFWISFDGWCX-UHFFFAOYSA-N 316.445 4.124 0 50 DIAA O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1CCCCC1 4834740 ZIJUBEGENOAUEC-UHFFFAOYSA-N 304.821 4.060 0 50 DIAA COc1ccc(N(C)C(=O)c2cc(SC)ccc2Cl)cc1 4841444 OIXKZLBUWYTLLN-UHFFFAOYSA-N 321.829 4.347 0 50 DIAA CCOc1ccc(-c2n[nH]c(C)c2-c2ccc(F)cc2)c(O)c1 5123815 BDIYLAGZQDBUQS-UHFFFAOYSA-N 312.344 4.296 0 50 DIAA Cc1ccc(-c2nc(NC(=O)c3ccncc3)sc2C)c(C)c1 16605832 NLGGXYCZXBYDFA-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA COc1cccc(CCNCc2ccc(C(F)(F)F)cc2)c1 19720875 HVPURIZOUMDNRB-UHFFFAOYSA-N 309.331 4.046 0 50 DIAA CCSc1ccccc1NC(=O)c1ccc(C(C)=O)s1 48656172 KASRKHMWISXVAT-UHFFFAOYSA-N 305.424 4.315 0 50 DIAA Cc1cc(C)n(CCCN(C)CCCSc2ccccc2)n1 55053893 CAUMDPHDUYBOCR-UHFFFAOYSA-N 317.502 4.004 0 50 DIAA Clc1cccc(-c2cnn3c(-c4cccnc4)ccnc23)c1 71385488 QIDVERRFRINLOT-UHFFFAOYSA-N 306.756 4.112 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C)C[C@@](C)(O)C=C[C@]34C)[C@H]1CC[C@@H]2O 252622884 OETCOSLGEFSALY-FVRKDBNCSA-N 318.501 4.307 0 50 DIAA FC(F)n1c(SCCc2cscn2)nc2ccccc21 253426519 WGGDMDPZOLENCO-UHFFFAOYSA-N 311.382 4.223 0 50 DIAA CCC(CC)C(=O)N[C@H](c1cccnc1)c1cc2ccccc2o1 365107948 JYVWBKHZBSZIOC-LJQANCHMSA-N 322.408 4.470 0 50 DIAA COc1ccc(CCNCc2ccc(C)cc2)c2ccccc12 888096209 NXEQKZJFHDTUKG-UHFFFAOYSA-N 305.421 4.489 0 50 DIAA C[C@H](NCc1cc(C(F)F)on1)c1nccc2ccccc12 1615057642 VNJAIRKLVGYUQJ-JTQLQIEISA-N 303.312 4.011 0 50 DIAA C[C@@H]1CCN(C(=O)c2ccc(Cl)cc2O)CC12CCCCC2 1625706457 DUMLSBZVYJTNNE-CYBMUJFWSA-N 321.848 4.478 0 50 DIAA O=c1oc2c(-c3cccc(C(F)(F)F)c3)cc(O)cc2s1 33734 MAZUARICFKHPRH-UHFFFAOYSA-N 312.268 4.246 0 50 DIAA Cc1ccc2c(N)c(C(=O)c3ccc(Cl)cc3)sc2n1 76112 KGPWWUWHPFZUBA-UHFFFAOYSA-N 302.786 4.071 0 50 DIAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 156282 FGOSBCXOMBLILW-FQEVSTJZSA-N 316.356 4.468 0 50 DIAA COc1ccc(CC[C@@H](C)Nc2ccc(OC)cc2OC)cc1 280398 ZWSFTMCOCQQTGA-CQSZACIVSA-N 315.413 4.146 0 50 DIAA Fc1ccccc1-c1nnc(S)n1-c1cccc(Cl)c1 616460 PKOMLSMYQDYONW-UHFFFAOYSA-N 305.765 4.016 0 50 DIAA CCCCNC(=O)c1cc(-c2cccs2)nc2ccccc12 2344252 MCQBSMYQTSRWJI-UHFFFAOYSA-N 310.422 4.493 0 50 DIAA C[C@H](CCN1CCN(c2ccccc2F)CC1)c1ccccc1 2489715 BZYRGPLDDVQNDQ-QGZVFWFLSA-N 312.432 4.142 0 50 DIAA CCN(CC)CCCOC(=O)CC1(c2ccccc2)CCCC1 5094360 IYHABZDETHBVPY-UHFFFAOYSA-N 317.473 4.164 0 50 DIAA COc1ccccc1/C=C/C(=O)Nc1cccc2c1CCCC2 6519386 RNMAXUNCAZGJND-BUHFOSPRSA-N 307.393 4.226 0 50 DIAA Cc1ccc([C@@](C)(O)[C@@H](c2ccccc2)c2ccccn2)cc1 71767121 CIGLPRDDEJOFFY-LEWJYISDSA-N 303.405 4.430 0 50 DIAA CCc1n[nH]c(=O)c(-c2nc(C3CCCCC3)cs2)c1CC 130407051 DGPQBLPTGPRVBJ-UHFFFAOYSA-N 317.458 4.066 0 50 DIAA CC1=CC[C@]([Si](C)(C)C)(S(=O)(=O)c2ccccc2)CC1 169827930 VHUTWXKNKPSEPQ-MRXNPFEDSA-N 308.519 4.207 0 50 DIAA Cc1ccccc1-c1cccc(CN2CCCC[C@H]2C(=O)O)c1 263449230 ZANQSRUICGYQOR-IBGZPJMESA-N 309.409 4.101 0 50 DIAA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cccc(F)c3Cl)C[C@H]2C1 1704301100 JLWINJRRPZRBIB-GEEKYZPCSA-N 324.871 4.030 0 50 DIAA C[C@@H](NCCc1ccnc(Cl)c1)c1cnc2ccsc2c1 2325812346 PNHNWVOKHXTPJT-LLVKDONJSA-N 317.845 4.238 0 50 DIAA CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 253533 HSNMNPFHICKDDW-UHFFFAOYSA-N 308.377 4.399 0 50 DIAA OCCCc1nc2ccccc2n1Cc1ccc2ccccc2c1 1867691 WAENBANSQHKRPV-UHFFFAOYSA-N 316.404 4.163 0 50 DIAA Cc1ccc(C)c(OCCCC(=O)Nc2nc(C)c(C)s2)c1 1903946 NXEKPTXKHIROIO-UHFFFAOYSA-N 318.442 4.174 0 50 DIAA CCCCOc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1 2941025 IUZWFZGBUAFIIV-MRXNPFEDSA-N 311.425 4.399 0 50 DIAA Cc1cc(NC(=O)c2ccc(-c3ccc(F)c(Cl)c3)o2)no1 4867871 LGCCTOCUBMDULK-UHFFFAOYSA-N 320.707 4.288 0 50 DIAA CC(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 5064170 JNTSJHOHIPKNIX-UHFFFAOYSA-N 311.425 4.434 0 50 DIAA CCCCSc1nnc(NC(=O)CCc2ccccc2)s1 9088218 WTZGCNWUHIIPDS-UHFFFAOYSA-N 321.471 4.002 0 50 DIAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C4CCC4)C3)ccc2c1 14951411 UFYOJSIAULQKBF-GOSISDBHSA-N 323.436 4.296 0 50 DIAA Cc1ccc([C@](O)(CNCc2ccccc2)c2ccccc2)cc1 19205306 YLQPEUXBTQONJV-QFIPXVFZSA-N 317.432 4.021 0 50 DIAA Cc1cccc([C@@](C)(O)[C@@H](c2ccccc2)c2ccccn2)c1 71767183 RXYOTUWUHOVUOS-LEWJYISDSA-N 303.405 4.430 0 50 DIAA Cc1cc(C)c2[nH]c(C(=O)N3CCC[C@@H]3C(F)(F)F)c(C)c2c1 91663266 JVQNMTHXAGLIFP-CYBMUJFWSA-N 324.346 4.260 0 50 DIAA c1ccc(Oc2ccc(OCc3noc4c3CCCC4)cc2)nc1 123314281 AVUMKOFKUCGLDQ-UHFFFAOYSA-N 322.364 4.320 0 50 DIAA Cc1c(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)cnn1CC(C)C 252571015 XOFLJDLQCLNHCE-FUHWJXTLSA-N 317.477 4.032 0 50 DIAA Cc1ccc2oc(C(=O)N3CC[C@H](Oc4ccccc4)C3)cc2c1 426412185 GTJGBVFXPMEEKE-KRWDZBQOSA-N 321.376 4.035 0 50 DIAA O=C(c1ccccc1)[C@H](Sc1ncccn1)c1ccccc1 216320 YNFSWDGZRBVYPD-QGZVFWFLSA-N 306.390 4.193 0 50 DIAA OCCN(Cc1ccccc1)Cc1ccc(-c2ccccc2)cc1 1226217 RRCSFMPFZAMTCM-UHFFFAOYSA-N 317.432 4.348 0 50 DIAA CCc1cc(Br)ccc1NC(=O)/C=C/c1ccco1 4904881 CYAMQKHKKXQIBD-SOFGYWHQSA-N 320.186 4.256 0 50 DIAA CC[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)O)c1ccccc1 5049177 AMOJGQSGQIGTQR-ZDUSSCGKSA-N 317.772 4.171 0 50 DIAA O=C(Nc1nnc(C2CC2)s1)c1ccc(-c2ccccc2)cc1 6344765 MRLJNYWIKUZHIV-UHFFFAOYSA-N 321.405 4.335 0 50 DIAA CC1(C)C[C@](CC(=O)O)(c2cccc(C(F)(F)F)c2)CCO1 6755267 HQABJWNBCNVWRY-HNNXBMFYSA-N 316.319 4.007 0 50 DIAA COc1ccc2cc(C(=O)[C@H]3CCCN(C4CCC4)C3)ccc2c1 14951417 UFYOJSIAULQKBF-SFHVURJKSA-N 323.436 4.296 0 50 DIAA CN(Cc1ccc(Cl)cc1Cl)C[C@H](O)c1ccccc1 23280428 ZLYXYVVOVYERBM-INIZCTEOSA-N 310.224 4.159 0 50 DIAA CC(C)c1cc(N[C@@H](c2cccnc2)C(C)C)n2nccc2n1 72430501 PATVTCBWNQTXTF-GOSISDBHSA-N 309.417 4.057 0 50 DIAA C[C@@H]1C[C@@H]1C(=O)Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2 229692847 QCCFWKHNQFQVBQ-XBFCOCLRSA-N 312.438 4.010 0 50 DIAA Cc1nc(C2CC2)oc1C(=O)N1CCCCC[C@H]1CC(C)C 252518145 ADZRPYJNHBYIJK-HNNXBMFYSA-N 304.434 4.291 0 50 DIAA Cc1nc(CN[C@@H](C)CCSc2ccc(F)cc2)cs1 821864798 WQNGLXKJFVCNFB-NSHDSACASA-N 310.463 4.251 0 50 DIAA CC(=O)N[C@H](C)c1ccc(-c2cc(F)cc3cccnc23)cc1 1506400630 XAOZWBFKHVKPFJ-GFCCVEGCSA-N 308.356 4.238 0 50 DIAA Cc1ccc([C@H]2C[C@H](C)N(c3ccnc4cnccc34)C2)cc1 2325703869 HTQKXPYZHYQBOF-RDJZCZTQSA-N 303.409 4.321 0 50 DIAA CCc1ccc2c3c(c(C)[nH]c13)CCN1C(=O)OC(C)(C)[C@]21C 36830 HXWKCRCFOIIZCK-IBGZPJMESA-N 312.413 4.041 0 50 DIAA COc1ccc(OCCCC(=O)Nc2ccc(Cl)cc2)cc1 1778223 NARFIKBRFFRONV-UHFFFAOYSA-N 319.788 4.146 0 50 DIAA C[C@@H](O)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 1926771 XSRQJQCUTJPEFK-SNVBAGLBSA-N 321.207 4.445 0 50 DIAA O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CCCCC1 2763074 GKMJLPAEAAYIFO-UHFFFAOYSA-N 317.820 4.104 0 50 DIAA CSc1scc(-c2ccccc2)[n+]1NCc1ccccc1 5362206 SLNGJQPYZOTFSF-UHFFFAOYSA-N 313.471 4.168 0 50 DIAA CCN(CC)CCNc1cc(-c2ccncc2)nc2ccccc12 5393270 KJEUHHCYPABBBQ-UHFFFAOYSA-N 320.440 4.051 0 50 DIAA CSc1ccc(NC(=O)c2ccc([C@H]3CCCN3)s2)cc1 23429765 CPQXCJMAHUNWSH-CYBMUJFWSA-N 318.467 4.147 0 50 DIAA C[C@H](CCn1cccn1)n1ccnc1-c1ccc(Cl)cc1 71763609 YXXOLLPIJKOAFI-CYBMUJFWSA-N 300.793 4.051 0 50 DIAA CSc1ccc(CN2CCCC[C@@H]2c2cc(C)on2)cc1 97757951 GZOOUYLLKSEBEK-QGZVFWFLSA-N 302.443 4.432 0 50 DIAA Cc1c(Cl)cccc1NC(=O)c1cc2ccccc2nc1N 252498554 REOHDTPPTIJDAD-UHFFFAOYSA-N 311.772 4.031 0 50 DIAA C[C@@H](NCc1ccoc1)c1csc(-c2ccccc2F)n1 462898125 ZJKMDJUGZUZMRY-LLVKDONJSA-N 302.374 4.393 0 50 DIAA O[C@H](c1ccc(-c2cccc(Cn3ccnc3)c2)cc1)C1CC1 846780375 VFPWIHJGECWUGV-HXUWFJFHSA-N 304.393 4.042 0 50 DIAA O=C(N[C@H]1CCCc2ccccc21)c1csc2c1CCCC2 371766 IMEHOKKRTGEXGN-KRWDZBQOSA-N 311.450 4.434 0 50 DIAA Cc1cc(OCC(=O)Nc2cccc(Cl)c2)ccc1Cl 455242 HZSULJIQKHCAIA-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA O=Cc1ccc(C2=CC3=C[C@@H](c4ccc(C=O)[nH]4)CC[C@H]3CC2)[nH]1 2519590 GLYNAPMHXIUNBZ-KBPBESRZSA-N 320.392 4.265 0 50 DIAA CCCOC(=O)c1ccc(NC(=O)CCC2CCCC2)cc1 2741345 KKXXHCQELFRURC-UHFFFAOYSA-N 303.402 4.162 0 50 DIAA Cc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)c(C)c1 2824417 SYWRLOYQGWYELJ-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Fc1ccc(-n2c(S)nnc2-c2cccs2)cc1Cl 4623903 BTZJPEOEWKWBNV-UHFFFAOYSA-N 311.794 4.077 0 50 DIAA Cc1cccc(O[C@@H](C)C(=O)Nc2cccc3c2CCCC3)c1 6690945 DDDQRLJBOLHTTJ-HNNXBMFYSA-N 309.409 4.280 0 50 DIAA COc1cccc(NC(=O)N2CCC(Cc3ccccc3)CC2)c1 6741584 WHLKDEDHIYWVMN-UHFFFAOYSA-N 324.424 4.182 0 50 DIAA Cc1ccccc1NC(=O)Nc1nnc(-c2ccccc2C)s1 9071784 RSUCDDLXKZGLKW-UHFFFAOYSA-N 324.409 4.466 0 50 DIAA Cc1ccccc1CN1CCN2CCC[C@@H]2[C@H]1C1CCCCC1 22860836 JBNGYRVTKLXUGR-NHCUHLMSSA-N 312.501 4.224 0 50 DIAA CCCCCCOC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F 43198766 ARYDVIMVWZULTO-HNNXBMFYSA-N 318.335 4.214 0 50 DIAA C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1 116601739 ZLBSIZVCJRBSLJ-ZETCQYMHSA-N 322.846 4.175 0 50 DIAA Cc1ccccc1CNc1ccc(Cl)c(C[S@](C)=O)c1 195559020 KZAYLHKZQHUFOG-FQEVSTJZSA-N 307.846 4.139 0 50 DIAA Cc1nc2ccccc2n1CCC(=O)Nc1cccc(C(C)C)c1 225394479 HMMIRYJEIRZZLG-UHFFFAOYSA-N 321.424 4.497 0 50 DIAA C[C@]12CCCC(=O)[C@@H]1[C@@H](c1ccccc1)N[C@H]2c1ccccc1 252428299 XCTUOBOQUJSQJX-CGXNFDGLSA-N 305.421 4.448 0 50 DIAA OCc1cc(C(F)(F)F)ccc1-c1cccnc1OCC1CC1 665211034 GECKKYRMVONUQT-UHFFFAOYSA-N 323.314 4.049 0 50 DIAA CCCSCCc1nc(-c2ccccc2C)nn1C1CC1 1875349459 YCIPOEXCMKBJQB-UHFFFAOYSA-N 301.459 4.274 0 50 DIAA O=Cc1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3 1383977 WLTMXRDVZHRKJE-UHFFFAOYSA-N 316.813 4.408 0 50 DIAA CCCC[C@@H](CC)C(=O)Nc1nnc(-c2cccs2)s1 2772461 KOZSWEFMUGOWBG-SNVBAGLBSA-N 309.460 4.422 0 50 DIAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cccs1 2820262 FVGXPJXLXGLUSP-UHFFFAOYSA-N 318.398 4.187 0 50 DIAA COc1ccc(OCCOc2cc(C)c(Cl)c(C)c2)cc1 2983812 QIGJYUXQYREZPA-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA Cc1cc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(C)o1 4492443 YKIPYXONFJLDLW-PGBRGIIUSA-N 301.430 4.231 0 50 DIAA COc1cc(/C=C/c2ccc3ccccc3n2)cc(OC)c1OC 4621972 UGISBUIBIFLVGO-CSKARUKUSA-N 321.376 4.431 0 50 DIAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 5529968 QGKQXZFZOIQFBI-OROIVELOSA-N 306.490 4.141 0 50 DIAA biogenic O=C(Nc1ccccc1)Nc1ncccc1OCc1ccccc1 13680188 PFMMAQSZJDBKOE-UHFFFAOYSA-N 319.364 4.305 0 50 DIAA in-vivo Cc1cccc([C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)c1 19787504 PZIQIRXKZZQICA-MRXNPFEDSA-N 312.413 4.126 0 50 DIAA CC(C)c1nccn1Cc1nc2cc(C(F)(F)F)ccc2o1 182854199 MYTCWNHWOFUNCC-UHFFFAOYSA-N 309.291 4.215 0 50 DIAA CCC[C@@H](NC(=O)Nc1ccc(Cl)c(C)c1)c1nccn1C 299769568 OBWOJGLHLUUNMV-CQSZACIVSA-N 320.824 4.045 0 50 DIAA C=CC(=O)N(Cc1ccc(C2CCC2)cc1)[C@@H]1CCO[C@H](C)C1 1875382192 UFHHSSTZMMYKDR-DNVCBOLYSA-N 313.441 4.036 0 50 DIAA COc1ccccc1NC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C 42005 NFBQBJNPBOTHQI-ZANVPECISA-N 314.212 4.225 0 50 DIAA Cc1cccc(Cl)c1NC(=O)COc1ccc(Cl)cc1 398778 CLAFZOQLJUKNMJ-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA COc1ccccc1CNC(=O)/C=C/c1ccc(C(C)(C)C)cc1 473075 XVKJELKJBNITQF-SDNWHVSQSA-N 323.436 4.322 0 50 DIAA O=C(COc1ccc2ccccc2c1)NC1CCCCCCC1 2954526 FADWLCMDZDCQBY-UHFFFAOYSA-N 311.425 4.448 0 50 DIAA CN(C)c1ccc(NC(=O)Cc2ccccc2)c2ccccc12 2978319 GZFKDIVFUIWLBN-UHFFFAOYSA-N 304.393 4.087 0 50 DIAA C[C@H](O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 5275176 AGHPIIDSYAFAJL-LOQLDAIXSA-N 316.485 4.227 0 50 DIAA CC(C)CN1CCC[C@H](c2[nH]ncc2-c2cccc(F)c2)C1 12151099 WHUGFVVYKCADRX-HNNXBMFYSA-N 301.409 4.051 0 50 DIAA O=C(C1CCCC1)N1CCC[C@@H](CCc2ccccc2F)C1 12836811 ALLVUOQQIZHJKP-HNNXBMFYSA-N 303.421 4.187 0 50 DIAA COc1ccc2ccccc2c1CCN[C@H](C)CC(F)(F)F 65417710 BUVNJYGLCJHOEQ-GFCCVEGCSA-N 311.347 4.321 0 50 DIAA Fc1ccc(CC[C@H]2CCCN(Cc3cscn3)C2)cc1 72150397 LVKGHHHBAPUNJH-OAHLLOKOSA-N 304.434 4.127 0 50 DIAA CN1CCCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)C1 95857871 RBSDTAAHXCEHHB-IBGZPJMESA-N 314.860 4.415 0 50 DIAA Cc1cc(C(=O)N2CC[C@@H](c3ccccc3)C2)c(Cl)cc1F 470155072 QUEJRWUMTRVYAS-CQSZACIVSA-N 317.791 4.417 0 50 DIAA CC[C@H](Cc1ccc(Cl)cc1)NC1CCN(C2CCC2)CC1 657855259 AOUJJFCDVCPVBX-QGZVFWFLSA-N 320.908 4.268 0 50 DIAA CCCN1CCC[C@@H](NCc2[nH]c3ccc(Cl)cc3c2C)C1 952978327 PQQMVPGPQLODQI-OAHLLOKOSA-N 319.880 4.094 0 50 DIAA Cc1cn(C[C@H](C)C2CCC2)c(=O)n1-c1ccc(Cl)cc1 1875356416 JXIHIZPZDZAWGQ-LBPRGKRZSA-N 304.821 4.037 0 50 DIAA Clc1ccc2c(N[C@@H]3CNCCc4ccccc43)ccnc2c1 2325839703 BSUQFCRDVDCTEI-LJQANCHMSA-N 323.827 4.187 0 50 DIAA CC(C)COC(=O)N1c2ccccc2C=C[C@H]1OCC(C)C 56483 LPBHYOYZZIFCQT-QGZVFWFLSA-N 303.402 4.311 0 50 DIAA in-vitro CCOc1ccccc1N1CCN(Cc2ccc(C)cc2C)CC1 292335 LJNWZRKWMLIUHF-UHFFFAOYSA-N 324.468 4.024 0 50 DIAA O=C(Cc1c(F)cccc1Cl)Nc1nc2ccccc2s1 2623072 WRYJRNFOFJKHMJ-UHFFFAOYSA-N 320.776 4.270 0 50 DIAA COc1cc2c(cc1NC(=O)c1ccncc1)oc1ccccc12 3567021 RZPAINBGEKVMIU-UHFFFAOYSA-N 318.332 4.242 0 50 DIAA O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCCCCC1 3908241 NNKXDPJEMSPRRP-UHFFFAOYSA-N 304.777 4.011 0 50 DIAA Fc1ccccc1OCCN1CCC(Cc2ccccc2)CC1 4833798 IJGDEFBSWFWQJY-UHFFFAOYSA-N 313.416 4.159 0 50 DIAA CSc1cccc(CN2CCC[C@@H](Nc3ccccc3)C2)c1 11937005 SARXDVVTAUBHAE-GOSISDBHSA-N 312.482 4.485 0 50 DIAA CCN(CC)CCOC(=O)[C@@H](c1cccs1)[C@@H]1C=CCCC1 33648792 KYNUPCMVBZSOJZ-NVXWUHKLSA-N 321.486 4.073 0 50 DIAA CCN(C(=O)OC(C)(C)C)c1cccc(Br)c1 116633139 APOIFUDCOFYIIX-UHFFFAOYSA-N 300.196 4.211 0 50 DIAA Cc1ccc(OCc2nc3ccccc3n2C[C@H]2CCCO2)cc1 225506662 QDEAXEMZYFNJHE-QGZVFWFLSA-N 322.408 4.103 0 50 DIAA c1ccc(-c2csc(CNC[C@H]3COc4ccccc43)n2)cc1 342428587 OLAUDZTXLZBLKT-HNNXBMFYSA-N 322.433 4.076 0 50 DIAA Cc1ccccc1SC1CCN(C(=O)c2cc[nH]c2C)CC1 426422706 BHGVOBDRGSWFFR-UHFFFAOYSA-N 314.454 4.028 0 50 DIAA Cc1nc(-c2ccc(C)c(NCc3cc(Cl)cs3)c2)n[nH]1 487565326 YBRHKNWWOPGAGR-UHFFFAOYSA-N 318.833 4.416 0 50 DIAA CCOC1CC(c2nc(Cc3ccc(C(C)(C)C)cc3)no2)C1 952845671 NCNWBYHBFGAMOL-UHFFFAOYSA-N 314.429 4.240 0 50 DIAA CN(C)Cc1ccc([C@H]2CCCN2c2ncccc2Cl)cc1 1529181848 QIGTWLIHFHQXOL-QGZVFWFLSA-N 315.848 4.138 0 50 DIAA Cc1cccc(Cl)c1CN1CCC(c2ccnc(O)c2)CC1 1772812025 GBGKKFSRTQJPLN-UHFFFAOYSA-N 316.832 4.129 0 50 DIAA Cc1ccc2sc(CN3CC[C@H](Cc4ccccn4)C3)nc2c1 2325790742 GUWBRXOOXXXVAD-OAHLLOKOSA-N 323.465 4.064 0 50 DIAA COc1cccc(C=O)c1OCc1c(Cl)cccc1Cl 151835 WCVTVENSSLJXRD-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA Cc1c(C=O)c(C=O)c(C)n1-c1cccc(SC(F)F)c1 314427 GURLZUSLPAXQAA-UHFFFAOYSA-N 309.337 4.034 0 50 DIAA O[C@H](Cc1nc2ccccc2o1)c1cccc(C(F)(F)F)c1 1494992 NHOGTCDKLUELSC-CYBMUJFWSA-N 307.271 4.123 0 50 DIAA in-vitro COc1ccccc1OCCOc1c(C)cc(Cl)cc1C 2985058 CWZBLLAFVZMKPQ-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA COc1cc(/C=C/c2ccc3ccccc3n2)ccc1OC(C)=O 4998933 YFIRPCZJAZLLCZ-JXMROGBWSA-N 319.360 4.339 0 50 DIAA C[C@H](NS(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 10275658 FCUPNNPNQGRJHN-AWEZNQCLSA-N 317.454 4.024 0 50 DIAA Fc1ccc(Oc2ccc(I)cc2)cc1 16159432 VMSOWDQSUSZYOG-UHFFFAOYSA-N 314.097 4.223 0 50 DIAA in-vitro C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 33833382 YWYQTGBBEZQBGO-QUNSLWISSA-N 320.517 4.387 0 50 DIAA O=C(CCC1CC1)N1CCC[C@@]2(C=Cc3ccccc3O2)CC1 65488076 JQIPNUUPITVSRL-HXUWFJFHSA-N 311.425 4.034 0 50 DIAA O=C(c1ccc2cccc(F)c2n1)N1CC[C@H]1c1cccs1 92065303 KCABHOCRVBCVQQ-AWEZNQCLSA-N 312.369 4.023 0 50 DIAA C[C@H](c1ccc(-c2csc(C(N)=O)c2)cc1)N1CCCCC1 96164939 SEIXABJTXFNIOK-CYBMUJFWSA-N 314.454 4.061 0 50 DIAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 100096113 AXWYLXKJHLTUFA-ROUUACIJSA-N 321.376 4.159 0 50 DIAA Cc1c(NC(=O)N[C@@H]2CCCc3ccccc32)cccc1N(C)C 180163762 YVLIYDCBFONIQB-GOSISDBHSA-N 323.440 4.260 0 50 DIAA CC(=O)Nc1cccc(-c2nc(Cc3ccccc3)cs2)c1 181305763 OFXAXCNWRPATCS-UHFFFAOYSA-N 308.406 4.359 0 50 DIAA CC(C)C(=O)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 299778176 PPFDJZRIKRMDMF-UHFFFAOYSA-N 301.430 4.013 0 50 DIAA COc1ccc([C@@H](NCc2scnc2C)C(C)C)c(F)c1 421840297 YPEVXFLZGMBXPN-INIZCTEOSA-N 308.422 4.086 0 50 DIAA Cc1n[nH]cc1C1CCN(c2c(C)c(C)nc3ccccc23)CC1 804710256 BQIODKFXRKCQSL-UHFFFAOYSA-N 320.440 4.267 0 50 DIAA Cc1cc(C(=O)N(C)[C@H](C)c2cccc3ccccc23)nc(C)n1 825261469 MVTYPJZKZBQYOW-CQSZACIVSA-N 319.408 4.080 0 50 DIAA O=C(O)c1sc(NC(=O)C2CCCCCC2)cc1C1CC1 1875291585 FHPZRQNUMLDUEG-UHFFFAOYSA-N 307.415 4.233 0 50 DIAA Cc1nc2ccnn2c(N[C@H](CC(C)(C)C)c2cccnc2)c1C 2356147972 AWNZIMGWRVZCMO-MRXNPFEDSA-N 323.444 4.331 0 50 DIAA COc1ccc(CNC2CCCC2)cc1OCc1ccccc1 285241 VAZRAXNSPXDSLL-UHFFFAOYSA-N 311.425 4.306 0 50 DIAA CCN(CC)[C@@H]1C(O)=Nc2ccc(C)cc2[C@H]1c1ccccc1 1294317 OEGOERCGICFUBB-MOPGFXCFSA-N 308.425 4.439 0 50 DIAA Cc1nc2ccccn2c1C(=O)CSc1ccccc1Cl 1383990 DPYMKBZCDMZABK-UHFFFAOYSA-N 316.813 4.271 0 50 DIAA OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1Cl 2544974 VBLNIBGMKUEXDH-UHFFFAOYSA-N 319.191 4.338 0 50 DIAA Cc1ccccc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2825502 FVCVMWRHDAFXNU-UHFFFAOYSA-N 303.789 4.445 0 50 DIAA CN(C(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 6682038 UKLLGHOMSSSLSI-UHFFFAOYSA-N 301.389 4.482 0 50 DIAA C[C@H](NCc1ccc(Cl)cc1Cl)[C@H](O)c1ccccc1 19872198 JHYSENDMFUMZPU-ZBEGNZNMSA-N 310.224 4.205 0 50 DIAA CCOP(=O)(Cc1ccccc1Br)OCC 38539274 HOSRNZRYSLDCGZ-UHFFFAOYSA-N 307.124 4.215 0 50 DIAA CCOC(=O)c1cc2c(C)c(OCc3ccccc3)ccc2[nH]1 38841930 UKTLTEJWZJBCFW-UHFFFAOYSA-N 309.365 4.232 0 50 DIAA COc1cccc([C@H]2CCCCN2Cc2c(C)noc2C)c1 72133083 YQYWMWAPOVWJLH-GOSISDBHSA-N 300.402 4.027 0 50 DIAA c1cncc(COC2CCN(Cc3ccc4occc4c3)CC2)c1 72174083 ARCUJLVRYFJHIA-UHFFFAOYSA-N 322.408 4.009 0 50 DIAA C[Si](C)(C)[C@@H]1[C@H](C(=O)O)C1(c1ccccc1)c1ccccc1 169828935 WQBLOXHZIPKHPI-IAGOWNOFSA-N 310.469 4.396 0 50 DIAA c1cc(OCc2csc([C@H]3CCCO3)n2)c2cccnc2c1 178926386 FQWTXZGCYYZUPJ-MRXNPFEDSA-N 312.394 4.122 0 50 DIAA Cc1nc(CC2CC2)sc1C(=O)N1C[C@@H](C)c2ccccc21 190288720 FQWHIBJIWAVXBZ-LLVKDONJSA-N 312.438 4.168 0 50 DIAA CC(C)c1cc(NC(=O)N2CCc3c(Cl)cccc3C2)no1 266406942 QIMUKNKYLJKPCJ-UHFFFAOYSA-N 319.792 4.042 0 50 DIAA CCN(C)Cc1cccc(CN[C@H](C)c2ccncc2Cl)c1 421826891 VFVPENBGUIRUNL-CQSZACIVSA-N 317.864 4.038 0 50 DIAA O=C(N[C@@H](CC(F)F)c1ccccc1)c1cc[nH]c1C1CCC1 422029988 VUSOMCQFGCBYNO-HNNXBMFYSA-N 318.367 4.409 0 50 DIAA CC(C)(C)OC(=O)N[C@@]1(c2ccccc2Cl)CCCCC1=O 642882030 VRZJVQFAJVIUAX-QGZVFWFLSA-N 323.820 4.203 0 50 DIAA in-vitro c1ccc2cc(-c3nnc([C@H]4CC45CCOCC5)o3)ccc2c1 1256002258 NGMNOPXLYUXQAW-MRXNPFEDSA-N 306.365 4.174 0 50 DIAA Clc1ccc([C@@H]2CCCN2c2ncnc3scnc23)cc1 1327603437 IQCOTVBBXNTDHN-LBPRGKRZSA-N 316.817 4.081 0 50 DIAA Fc1cc(CNc2cccc(Cl)c2)ccc1-n1ccnc1 2325746647 FOZHJGGVWPWOTR-UHFFFAOYSA-N 301.752 4.277 0 50 DIAA COc1ccc(NC(=O)c2ccc3ccccc3c2OC)cc1 51058 AHRKSYJJWYQHEX-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA O=C(CSc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 85653 YTSMQPRJZFFLDG-UHFFFAOYSA-N 302.786 4.191 0 50 DIAA O=C(Nc1ccc(F)cc1)Nc1cccc(Br)c1 275330 DYVGYJDBWKNBHA-UHFFFAOYSA-N 309.138 4.232 0 50 DIAA Cc1nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2nc1C 303246 ZFUILIQLIYBTIM-UHFFFAOYSA-N 310.332 4.030 0 50 DIAA COc1cc(C=O)cc(Cl)c1OCc1ccccc1Cl 454236 RCEISSJAGSJNGG-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA CCC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2Cl)c1 569580 IATJTKAMEFFIDR-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA CCn1cc(Cl)c(C(=O)Nc2ccc(Cl)cc2Cl)n1 1433005 APKCYHURAUBLCR-UHFFFAOYSA-N 318.591 4.116 0 50 DIAA Cc1ccc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)c(C)c1 2885102 HZYSAADYDXNGPP-UHFFFAOYSA-N 317.454 4.338 0 50 DIAA CC(C)NCCCOc1ccc2ccccc2c1Br 3000612 AEWBEFVHUPNPHC-UHFFFAOYSA-N 322.246 4.369 0 50 DIAA CCc1cc2c(=O)c(-c3ccccc3Cl)coc2cc1O 6519583 JPGNMZZYCGLJCI-UHFFFAOYSA-N 300.741 4.381 0 50 DIAA biogenic Cc1nc2c(-c3ccccc3)cnn2c(NCCC(C)C)c1C 10383675 GBOALJABQPPKEM-UHFFFAOYSA-N 308.429 4.471 0 50 DIAA CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccoc3)C2)cc1 11937828 BERZSKNMVUINED-GOSISDBHSA-N 312.413 4.120 0 50 DIAA CC(C)c1cc([C@@H]2CCCN2C(=O)Nc2cccc(F)c2)on1 64985195 AMYCKHOVJQXGSU-HNNXBMFYSA-N 317.364 4.306 0 50 DIAA CC(=O)c1c(C)cc(C)c(-c2nccn2Cc2ccccn2)c1C 67773932 CLUZNIGZBYXYLR-UHFFFAOYSA-N 319.408 4.121 0 50 DIAA C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)N1CCC[C@H]1C1CCCC1 252516513 SZISVOIEURWTSH-FZCLSBEQSA-N 307.478 4.151 0 50 DIAA Cc1cccc(-c2cccc(CNC3CCC(C(=O)O)CC3)c2)c1 263386267 CWORUWUARGXUNC-UHFFFAOYSA-N 323.436 4.395 0 50 DIAA CC[C@H](C)CN1CCC[C@@H](c2[nH]ncc2-c2ccc(F)cc2)C1 299787649 YBKLAMPEVVEFDI-GOEBONIOSA-N 315.436 4.441 0 50 DIAA CC(C)c1nnc(CN[C@@H]2CC(C)(C)CCc3ccccc32)o1 328596176 VXWIDJKZOYBBJF-MRXNPFEDSA-N 313.445 4.386 0 50 DIAA Cc1ccc(C)c([C@H](NCCc2cnccn2)c2ccccc2)c1 389906346 AJZXPLLVWIPOKM-OAQYLSRUSA-N 317.436 4.015 0 50 DIAA Cc1ccc(-c2noc([C@@H]3CC(C)(C)Oc4ccccc43)n2)cn1 420479882 HTQPXTNIEVCMDJ-OAHLLOKOSA-N 321.380 4.133 0 50 DIAA CCN(C(=O)c1cccc(-c2ccccc2CO)c1)C1CCCC1 426477535 IDZWGOPNUQOMPB-UHFFFAOYSA-N 323.436 4.251 0 50 DIAA Cc1cc(-c2cc(F)cc3cccnc23)nc(-c2cccnc2)n1 426589148 WNSOOZGBCPRAHE-UHFFFAOYSA-N 316.339 4.201 0 50 DIAA O[C@@H](c1ccc(-c2cccc(Cn3ccnc3)c2)cc1)C1CC1 846780373 VFPWIHJGECWUGV-FQEVSTJZSA-N 304.393 4.042 0 50 DIAA CC[C@@H]1c2ccccc2CN1C(=O)N[C@@H](C)c1cccc(O)c1 894458030 LOMRHQOWGAOXGZ-SCLBCKFNSA-N 310.397 4.130 0 50 DIAA C/C(=C\C(=O)Nc1ccc(-c2nccc(C)n2)cc1)c1ccco1 1265160334 FXFYCZAUGMHFHY-OUKQBFOZSA-N 319.364 4.087 0 50 DIAA Cc1cccc(N2CCC(NCCCc3ccco3)CC2)c1C 1506418025 NFNSTMGRYWLKPY-UHFFFAOYSA-N 312.457 4.088 0 50 DIAA C[C@@H](C(=O)NCc1ccccc1-c1cccnc1)c1ccccc1 2325823097 FHIYXBJNFQZJHX-MRXNPFEDSA-N 316.404 4.169 0 50 DIAA COc1c(C)cc(Nc2cccc(Cl)c2C(=O)O)cc1C 2356158047 BNJQHYRMKKFHFQ-UHFFFAOYSA-N 305.761 4.407 0 50 DIAA COCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 149487 YMWITJHFEKSYND-UHFFFAOYSA-N 324.405 4.062 0 50 DIAA Cc1nc(Cl)c(C(=O)N(C)Cc2ccccc2)c(C)c1Cl 269528 JYEMOUGYLAFXEL-UHFFFAOYSA-N 323.223 4.277 0 50 DIAA Oc1ccc(Br)cc1-c1nc2ccccc2s1 285052 ZYMZFYQTMLOGQG-UHFFFAOYSA-N 306.184 4.431 0 50 DIAA O=Cc1cn(-c2ccc(Cl)cc2)nc1-c1ccc(F)cc1 732141 BFHHADIPUFFLOO-UHFFFAOYSA-N 300.720 4.144 0 50 DIAA COc1ccc(Cl)cc1C(=O)N[C@H](C)CCc1ccccc1 2991641 SAUZXDJUZOGFKC-CYBMUJFWSA-N 317.816 4.100 0 50 DIAA O=C(Cc1ccc(-c2ccccc2)cc1)NCc1cccs1 3362656 GWPYVKTYOYJZIH-UHFFFAOYSA-N 307.418 4.274 0 50 DIAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2cccc(Cl)c2)on1 3908234 WUQPYHFFCHVVOJ-TXEJJXNPSA-N 318.804 4.398 0 50 DIAA CC(=O)Nc1ccc(OC(=O)Nc2cccc(Cl)c2C)cc1 4771199 SXGBURWDHZZYEA-UHFFFAOYSA-N 318.760 4.218 0 50 DIAA O=C(NC1CCCCC1)[C@@H]1CC1(c1ccccc1)c1ccccc1 5091519 DTPWQWUETHMLPV-FQEVSTJZSA-N 319.448 4.442 0 50 DIAA O=C(c1cccc2ccccc12)[C@H]1CCCN(C(=O)C2CCC2)C1 12227566 DVNRWJUOAOCUGF-KRWDZBQOSA-N 321.420 4.061 0 50 DIAA Cc1ccc(CN[C@H]2CCCc3nc(-c4ccccc4)ncc32)o1 12387556 MEVHUQCLKXRRSP-SFHVURJKSA-N 319.408 4.212 0 50 DIAA CC(C)c1cc(N[C@H](c2cccnc2)C(C)C)n2nccc2n1 72430502 PATVTCBWNQTXTF-SFHVURJKSA-N 309.417 4.057 0 50 DIAA CC[C@H]1C[C@H](CC(=O)Nc2ncccc2-c2ccccc2)CCO1 253426247 MAXJUDFQHNHLQU-WBVHZDCISA-N 324.424 4.282 0 50 DIAA CC(C)c1csc(CN[C@H]2CCCc3ccc(O)cc32)n1 291328695 VJNRGINZFQQSQZ-HNNXBMFYSA-N 302.443 4.139 0 50 DIAA COc1cnccc1[C@H](C)Nc1ccc2c(cnn2C(C)C)c1 1875285079 BYPXWIGPNRCHIL-ZDUSSCGKSA-N 310.401 4.194 0 50 DIAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 236169 LOMBSVSIPDIKPZ-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nccs1 304208 VLEUCUZEDHATTM-UHFFFAOYSA-N 319.773 4.012 0 50 DIAA c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1 1680663 RBLFMNNBMUXHHR-UHFFFAOYSA-N 312.376 4.088 0 50 DIAA O=C(/C=C/c1ccc(OCCCF)cc1)NC1CCCCCC1 4085293 FKVDMCAUIAVGHS-JLHYYAGUSA-N 319.420 4.277 0 50 DIAA FC(F)(F)c1cccc(OCCN2CCc3ccccc3C2)c1 20322894 YFPKVHFTEHUOFJ-UHFFFAOYSA-N 321.342 4.143 0 50 DIAA CCc1ccc2occ(CC(=O)N(C)[C@H](C)c3ccncc3)c2c1 67954279 UYEPJHYCYSVGBD-CQSZACIVSA-N 322.408 4.152 0 50 DIAA Cc1cc(N2CC(c3ccncc3)C2)nc2cc(Cl)ccc12 72145070 OTZLDQCEPQTDTB-UHFFFAOYSA-N 309.800 4.195 0 50 DIAA Cc1ccc([C@H](C)Cc2cn(Cc3cc4ccccc4[nH]3)nn2)o1 82156815 YQADWKZXNBUZNL-CYBMUJFWSA-N 320.396 4.055 0 50 DIAA CC(C)c1cnc(NC(=O)N[C@@H]2CCCc3occc32)s1 192395721 SIAUEXVPPYIFNQ-LLVKDONJSA-N 305.403 4.059 0 50 DIAA C[C@@H](Nc1cccc2c1OCCO2)c1ccc(OC(F)F)cc1 194444533 LZLHKOMRXQJPGJ-LLVKDONJSA-N 321.323 4.232 0 50 DIAA Clc1ccc2nc(Cc3nc4ccc(Cl)cc4[nH]3)[nH]c2c1 196575851 NUFBAXBZAWCQRO-UHFFFAOYSA-N 317.179 4.337 0 50 DIAA CC(C)(C)c1ccncc1CNC(=O)C(C1CCC1)C1CCC1 622704941 YLVDXEKNEBGNGG-UHFFFAOYSA-N 314.473 4.212 0 50 DIAA COc1cc(C(F)(F)F)ccc1-c1ccc(OCCF)cn1 1875326186 DMGXEJFVHHVGHZ-UHFFFAOYSA-N 315.266 4.124 0 50 DIAA Cc1ccc(/C=C/C(=O)O[C@H]2CCC[C@H]2c2cccnc2)s1 2325743040 YBSCFMWMAAOVGH-RJCHQFKYSA-N 313.422 4.344 0 50 DIAA c1ccc(-c2cccc(CNc3nccn4cncc34)c2)cc1 2325855027 FDMPSLATLDJUKO-UHFFFAOYSA-N 300.365 4.008 0 50 DIAA c1ccc(Cc2ncoc2-c2cccn2-c2ccccn2)cc1 2356168232 VHGVWNZQCCEPJJ-UHFFFAOYSA-N 301.349 4.118 0 50 DIAA CCOc1cc(C=O)cc(Cl)c1OCc1ccccc1C 615694 WLNNQMJFCCECGG-UHFFFAOYSA-N 304.773 4.439 0 50 DIAA Cc1cccc(C(=O)O)c1NC(=O)Cc1cccc2ccccc12 1060569 KEWLYTSPXPGLLP-UHFFFAOYSA-N 319.360 4.028 0 50 DIAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1C(=O)O 2507852 LJFJPDHXAWVDSA-DVOMOZLQSA-N 304.386 4.002 0 50 DIAA Cc1ccc(OCCNC(=O)c2ccc(C(C)(C)C)cc2)cc1 2873360 UKOQFOAJBXQYOL-UHFFFAOYSA-N 311.425 4.101 0 50 DIAA Cc1ccc(C)c(NC(=O)c2cccc(Br)c2)c1 3271967 NIEWQVJHCHONMM-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA COc1ccc(C[C@H](C)NCCc2ccc(Cl)cc2)cc1 6409010 PLDURCBEFFSVNI-AWEZNQCLSA-N 303.833 4.112 0 50 DIAA CC(C)c1ccc([C@H]2NC(=O)c3[nH]nc(-c4cccs4)c32)cc1 6753357 ZIXNZCXDLVFSOB-OAHLLOKOSA-N 323.421 4.094 0 50 DIAA Brc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 8700553 SJDXTHJAKNMBFS-UHFFFAOYSA-N 301.187 4.286 0 50 DIAA CC(C)(C)NC[C@@](O)(c1ccccc1)c1cc2ccccc2o1 96027699 ASQLFPNCWHPNMB-HXUWFJFHSA-N 309.409 4.057 0 50 DIAA COc1cccc2c1N(C(=O)Cc1ccc(C)s1)CC[C@H]2C 170596890 VGGMQWQJIDOVAQ-GFCCVEGCSA-N 315.438 4.148 0 50 DIAA O=c1[nH]c2c(s1)C1(CCCCC1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 170612573 VUMGPIOQOVMRQU-YFKTTZPYSA-N 307.484 4.159 0 50 DIAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](OCc2ccccc2)CC1 255190550 XXWIANMVJYHTGA-WKILWMFISA-N 305.418 4.039 0 50 DIAA CCN1CCC[C@@H](n2ccnc2-c2ccccc2C(F)(F)F)C1 1857672022 FBZNYGXGODSZQT-CYBMUJFWSA-N 323.362 4.226 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)O[C@H]1CCC[C@@H]1c1cccnc1 2325743030 VXVMPIJVFIDIAQ-RWTNSZMUSA-N 311.356 4.113 0 50 DIAA c1ccc(OCCCSc2nccn2-c2ccccc2)cc1 2325842791 IOSCUSJLGDVHIW-UHFFFAOYSA-N 310.422 4.434 0 50 DIAA Cc1cc(C)c(NC(=O)[C@@H](C)Sc2ccccn2)c(C)c1 36256 GOBHPASRWREDCO-CQSZACIVSA-N 300.427 4.126 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 194723 GMLWUIOMUFRCHP-UHFFFAOYSA-N 302.377 4.233 0 50 DIAA CCOc1ccc(NC(=O)c2nsc(Cl)c2Cl)cc1 198912 DEIIWJBKMXPZLM-UHFFFAOYSA-N 317.197 4.101 0 50 DIAA O=C(c1ccccc1)N(C1=NCCCCS1)c1ccccc1 336324 UQKAQSDDFXXTKQ-UHFFFAOYSA-N 310.422 4.216 0 50 DIAA C[C@H]1CCC[C@H](C)N1C(=O)Nc1cccc(Br)c1 398262 DRKSPKYNWIZUDL-QWRGUYRKSA-N 311.223 4.244 0 50 DIAA CCC(=O)Nc1ccc(Oc2ccc(NC(=O)CC)cc2)cc1 401978 QHUVAYOIAHAHRO-UHFFFAOYSA-N 312.369 4.176 0 50 DIAA COc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1Cl 454335 PJGZDTMLJYJPFQ-RUDMXATFSA-N 305.736 4.140 0 50 DIAA O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl 2383046 KGVXVPRLBMWZLG-UHFFFAOYSA-N 312.152 4.070 0 50 DIAA endogenous,world C[C@@H]1[C@H]2CCCN2CCN1Cc1ccc(-c2ccccc2)cc1 19771288 SQSJKDBFOPDVHW-DYESRHJHSA-N 306.453 4.022 0 50 DIAA CSc1cccc(NC(=O)N2CCC[C@@H]2c2ccccn2)c1 56520730 WSRMGIICOBJABU-MRXNPFEDSA-N 313.426 4.173 0 50 DIAA CCOc1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1 85838444 UXBBLKRKAQOOOV-UHFFFAOYSA-N 322.364 4.384 0 50 DIAA COc1ccc(NC(=O)c2cnc(-c3ccccc3)s2)c(C)c1 171309275 FGIONCPBWXHKJD-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA N[C@@H](CCc1ccccc1)c1ccc(F)c(Br)c1 214377195 VMIZZYSFPYICIC-HNNXBMFYSA-N 308.194 4.221 0 50 DIAA CC(C)(C)c1nnc(N2CCc3ccc(Cl)cc3C2)s1 301884948 ZEPLZGSFCVIBSB-UHFFFAOYSA-N 307.850 4.052 0 50 DIAA COc1ccc2oc(/C=C3\C(=O)Nc4ccc(F)cc43)cc2c1 763292464 OBUXIUAOFGEMOF-DHDCSXOGSA-N 309.296 4.073 0 50 DIAA Cc1ccc(-c2nccn2CC[C@H]2CCCCO2)c2cccnc12 1857692722 QQBSSPSKFFOUOM-MRXNPFEDSA-N 321.424 4.366 0 50 DIAA Cc1cccc(Cl)c1-c1nccn1[C@@H]1CCC[C@H](CO)C1 1857720740 HTSDLIMQFBPBBZ-UONOGXRCSA-N 304.821 4.236 0 50 DIAA COc1cccnc1Nc1ccc(-c2cccc(F)c2F)cn1 2356139510 ZJXKNOVKTRCFMW-UHFFFAOYSA-N 313.307 4.174 0 50 DIAA c1ccc2c[n+](CCCC[n+]3ccc4ccccc4c3)ccc2c1 1668739 SUWXUVKWDAKFPK-UHFFFAOYSA-N 314.432 4.048 0 50 DIAA in-vitro CCCC[C@@H](CC)C(=O)Nc1nnc(Cc2ccccc2)s1 2733979 APINFJLHEFKVMV-CQSZACIVSA-N 317.458 4.284 0 50 DIAA O=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)n(-c2ccccc2)n1 4535763 PSWHHSARMITORD-UHFFFAOYSA-N 322.408 4.038 0 50 DIAA COc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1 5643131 JINIZCYYKFZYOB-UHFFFAOYSA-N 310.353 4.098 0 50 DIAA Cc1ccc(NC(=O)c2sc3ncccc3c2N)cc1Cl 10010103 SNGYDHVDMNBDTK-UHFFFAOYSA-N 317.801 4.093 0 50 DIAA COC(=O)c1ccc(NCc2ccc(Cl)cc2Cl)cc1 35269485 KFHRDVCKCLTQIO-UHFFFAOYSA-N 310.180 4.392 0 50 DIAA CCOC(=O)[C@H]1CCCCCCCCCC[C@@H]1C(=O)OCC 43761956 RPCBKHAJAMHIQM-HOTGVXAUSA-N 312.450 4.260 0 50 DIAA CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1cccc2ccccc12 72119358 RVMDJHIJHLNABE-MRXNPFEDSA-N 319.408 4.265 0 50 DIAA Cc1[nH]cnc1-c1nccn1[C@H]1CCC[C@H]1Cc1ccc(F)cc1 72447605 RCVCMQWBJUNVQQ-RDJZCZTQSA-N 324.403 4.305 0 50 DIAA Cc1noc(C)c1CNc1ccc(-c2cn3c(n2)CCCC3)cc1 122086262 CHYDOIUFPPWYAY-UHFFFAOYSA-N 322.412 4.103 0 50 DIAA Cc1noc([C@H](NC(=O)C[C@H]2C[C@H](C)CC(C)(C)C2)C(C)C)n1 170625505 ZPEBEMWMTGQKDF-JGGQBBKZSA-N 321.465 4.044 0 50 DIAA Cc1cccnc1[C@@H]1CCC[C@@H](Nc2cccc(NC(N)=O)c2)C1 241470654 NWVUPZVDCKOWAG-HUUCEWRRSA-N 324.428 4.019 0 50 DIAA O=C(c1scnc1C1CC1)N1CCCC[C@@H]2CCCC[C@H]21 253393715 BCQIEUJZBNKBJO-GXTWGEPZSA-N 304.459 4.205 0 50 DIAA O=C(Nc1ccccc1C1CC1)N1CCC(c2ccncc2)CC1 299776996 JAMKCLJOLMAFBY-UHFFFAOYSA-N 321.424 4.371 0 50 DIAA Cc1ccccc1CCOC(=O)c1ccn(Cc2ccccc2)c1 1875343243 VLYDCMJWGMPJOC-UHFFFAOYSA-N 319.404 4.244 0 50 DIAA CCN(CC)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 27607 XCTKVHNXJIFHEP-RTBURBONSA-N 308.425 4.275 0 50 DIAA C[C@H]1CCC[C@H](C)N1C(=O)C(C)(C)Oc1ccc(Cl)cc1 460710 VZWDDHKVUYNTOD-STQMWFEESA-N 309.837 4.287 0 50 DIAA CCOC(=O)c1c(C)n(C)c2c1cc(OCC)c1ccccc12 477023 JQCDECCQYMNNLP-UHFFFAOYSA-N 311.381 4.215 0 50 DIAA CCOC(=O)c1ccc(COc2ccc(C(=O)CC)cc2)cc1 618291 PIYNGNJKSNSTAL-UHFFFAOYSA-N 312.365 4.035 0 50 DIAA CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 1530637 RTHCYVBBDHJXIQ-INIZCTEOSA-N 309.331 4.435 0 50 DIAA biogenic,fda CCCSc1nc2ccccc2c(=O)n1CC1CCCCC1 2179066 MEDPLYZSAAUSBA-UHFFFAOYSA-N 316.470 4.479 0 50 DIAA CCCOc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1 2817879 DUXBKTCYBZSVFH-INIZCTEOSA-N 311.425 4.227 0 50 DIAA CCCCC1CCC(C(=O)NCc2ccc(OC)cc2)CC1 2866563 GICAZEPGJZQWDL-UHFFFAOYSA-N 303.446 4.308 0 50 DIAA CO[C@](C)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1 3132712 XEYOACHKIZTLLB-OAQYLSRUSA-N 318.416 4.484 0 50 DIAA Cc1sc2nc(CN3CCC(C)CC3)nc(Cl)c2c1C 3445969 RJVGAHBYZTUEIS-UHFFFAOYSA-N 309.866 4.193 0 50 DIAA aggregator CCOP(=O)(OCC)[C@@H](Nc1cccc(C)n1)c1ccco1 4698544 RISHQPLQXKHZJA-OAHLLOKOSA-N 324.317 4.360 0 50 DIAA Cc1cccc(C)c1NC(=S)NC(=O)c1cccc(Cl)c1 5579616 RVKJWZMAZQQZAZ-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA C[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)c1cccnc1 13744313 YSTNUDBESOXSGV-VIFPVBQESA-N 310.184 4.271 0 50 DIAA COc1ccc(NC(=S)NCc2ccc(C)cc2)cc1Cl 13935155 GXPNNXUFZDSHSU-UHFFFAOYSA-N 320.845 4.144 0 50 DIAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@H](C)C(=O)O)O2 21983142 QWPNLVBAEZJBMI-WLRWDXFRSA-N 320.429 4.292 0 50 DIAA biogenic,in-vitro COC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1C 97756869 UNEFYAAXVNDFPD-UHFFFAOYSA-N 310.271 4.347 0 50 DIAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1(C)C 170616313 YQMIBTAFOBTNQP-GWCFXTLKSA-N 312.335 4.277 0 50 DIAA C/C(=C\c1ccccc1)CNc1ccc([S@](C)=O)c(F)c1 178250745 ZEFFAHHKUDVGFE-BGVYSJOJSA-N 303.402 4.079 0 50 DIAA CC(C)c1cccc(N[C@H]2CCS(=O)(=O)c3ccccc32)c1 192943283 VEPABPIAEKHSEF-KRWDZBQOSA-N 315.438 4.141 0 50 DIAA Cc1ccccc1[C@@H]1C[C@H](C)N(CC[C@@H](O)c2ccccc2)C1 241515598 OGKSXUYCCKUANP-FBBABVLZSA-N 309.453 4.297 0 50 DIAA O[C@]12O[C@@]34CCCC[C@H]3C[C@@]13CCC[C@H]2C[C@@H]1CCCC[C@@]13O4 252693870 GMYSGDXPXKUMOX-NRVHICEFSA-N 318.457 4.131 0 50 DIAA biogenic Cc1ccc([C@H](C)Nc2cc(C(=O)N3CCCC3)ccn2)c(C)c1 1159633055 OGNKIQBFSUJXMR-INIZCTEOSA-N 323.440 4.108 0 50 DIAA COc1ccc(OC)c(-c2ccc(OC)c3nc(C)ccc23)c1 1239665092 KMRRCMJXNYLMGO-UHFFFAOYSA-N 309.365 4.236 0 50 DIAA CCCN1CCC[C@H](Nc2ccc3cc(Cl)ccc3n2)C1 1529155619 WNXPYQWMCVHGNZ-HNNXBMFYSA-N 303.837 4.175 0 50 DIAA O=C(CCCCc1c[nH]c2ccccc12)OCc1cncs1 2325810130 YVRPGWLJACMJOF-UHFFFAOYSA-N 314.410 4.081 0 50 DIAA O=C(c1cccc(-c2ccccc2)n1)N1CCC[C@@H]1C1CCC1 2325875503 UOTMGJPZVLXBFL-LJQANCHMSA-N 306.409 4.153 0 50 DIAA CCOc1ccccc1NC(=O)c1cc2ccccc2cc1O 198415 NXIGDUAONGBUKR-UHFFFAOYSA-N 307.349 4.196 0 50 DIAA CC(C)(O)C(C)(C)[C@H](OC(=O)c1ccccc1)c1ccccc1 201127 GQXDCGWWKQMNHK-QGZVFWFLSA-N 312.409 4.382 0 50 DIAA CC(C)Nc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1 208088 UHQQBTPRCNSGAY-UHFFFAOYSA-N 322.368 4.277 0 50 DIAA O=C(Nc1ccccc1Cl)c1cccc(Br)c1 236962 BKPBDFBQQGBYBP-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA COc1cc(CNCc2ccco2)ccc1OCc1ccccc1 251611 YFPGFGQWWLYWNO-UHFFFAOYSA-N 323.392 4.157 0 50 DIAA Cc1cc(C)nc(NC(=O)Nc2ccccc2Br)c1 777884 ILPPYSSIFVENMF-UHFFFAOYSA-N 320.190 4.105 0 50 DIAA COC(=O)c1cc(Sc2cccc(Cl)c2Cl)ccn1 1389111 QFVCVZNMGLAFNJ-UHFFFAOYSA-N 314.193 4.326 0 50 DIAA Cc1cc(C)c2c(N)c(C(=O)c3cccc(Cl)c3)sc2n1 4074932 DFIAMGCGHLHXSS-UHFFFAOYSA-N 316.813 4.380 0 50 DIAA O=C(NC1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2 4830000 MTNHULRSYCAQMV-UHFFFAOYSA-N 313.485 4.144 0 50 DIAA Cc1sc2[nH]c(=S)n(-c3cccc(Cl)c3)c(=O)c2c1C 17056353 UPSJQFQGMYCZDH-UHFFFAOYSA-N 322.842 4.380 0 50 DIAA CC(C)n1c(-c2nccn2Cc2ccco2)nc2ccccc21 67872384 XISHSQWWQIJSSN-UHFFFAOYSA-N 306.369 4.122 0 50 DIAA Cc1ccc2c(C)c(C(=O)N3CCC[C@H]3c3cccnc3)oc2c1 91574905 VYHODLKFRMQPJL-KRWDZBQOSA-N 320.392 4.422 0 50 DIAA CCCCc1nc(Cl)c(CN2CCC[C@@H]2c2cc(C)no2)[nH]1 215523343 XTKWJLQRIVQEGI-CYBMUJFWSA-N 322.840 4.039 0 50 DIAA Cc1cc2ccccc2n1CCN(C)Cc1coc(C(C)C)n1 223923189 FTEBNTYJXAKMKW-UHFFFAOYSA-N 311.429 4.193 0 50 DIAA CCC[C@@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@H]1c1cccnc1 241588429 PDCMQJCRBWHSHZ-SLFFLAALSA-N 320.436 4.111 0 50 DIAA CCc1nccc(C)c1NC(=O)N1CCC[C@H]1c1cccc(C)n1 934471612 VUZVNMBCJAMECS-KRWDZBQOSA-N 324.428 4.025 0 50 DIAA CCCCn1nc(C2CCCC2)nc1-c1cc(C2CC2)n(C)n1 1857679271 REDDGCJJTFFLRD-UHFFFAOYSA-N 313.449 4.014 0 50 DIAA COc1cccc(CNc2ccc(Br)c(C)c2)c1 263290 YXAHUQRVIICTFC-UHFFFAOYSA-N 306.203 4.378 0 50 DIAA CCOc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1 466991 DZPDGJXBWWFZTM-UHFFFAOYSA-N 300.745 4.456 0 50 DIAA Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)ccc1C(C)C 2543410 JOURYCLOOIDCJT-UHFFFAOYSA-N 320.392 4.421 0 50 DIAA CCOc1cc(C=O)ccc1OCc1c(F)cccc1Cl 2574935 UXYITEQBQAXIMF-UHFFFAOYSA-N 308.736 4.269 0 50 DIAA O=C(NCCCc1ccccc1)c1ccc(Cl)cc1Cl 2754337 BKNAOLWQGVXYJU-UHFFFAOYSA-N 308.208 4.356 0 50 DIAA CCCOC(=O)N[C@@H](c1ccccc1)C(Cl)(Cl)Cl 2905500 AJHVFKAOTAWPSM-JTQLQIEISA-N 310.608 4.234 0 50 DIAA CC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 4026178 IXWMFHNZFWMSLK-UHFFFAOYSA-N 314.724 4.039 0 50 DIAA biogenic CC(C)COc1ccc(Br)cc1CNC(C)(C)C 4810856 HJDFSZBWSAPAJK-UHFFFAOYSA-N 314.267 4.372 0 50 DIAA CCCCC(=O)Nc1ccccc1NC(=O)c1cccs1 4841978 VIDPLUXGOYIODM-UHFFFAOYSA-N 302.399 4.129 0 50 DIAA O=C(CCC(=O)c1ccc(Cl)cc1)Nc1ccccc1F 5126416 NXJSAPMQZVRWBW-UHFFFAOYSA-N 305.736 4.081 0 50 DIAA C[C@H](O)C[C@H](CN[C@H]1CCCNc2ccccc21)c1ccccc1 249060290 ZUHBDXZYTDQOMA-CDXJDZJCSA-N 324.468 4.078 0 50 DIAA Cc1nc(NC(=O)c2ccccc2C)cc(-c2ccc(F)cc2)n1 1436649091 LKJHNKCQBWLEMM-UHFFFAOYSA-N 321.355 4.152 0 50 DIAA C[C@@H](NCC12COC(C)(C1)C2)c1nc(-c2ccccc2)cs1 1776007202 YKXZRJQZTPOKPB-NLNFPOJYSA-N 314.454 4.030 0 50 DIAA Ic1ccc(-c2cc3ccccn3c2)cc1 281353 LWIFYWXRJJPLRT-UHFFFAOYSA-N 319.145 4.211 0 50 DIAA biogenic CC(C)c1ccc(OCC(=O)N2CCCc3ccccc32)cc1 303582 AXRVUWBXELWUDV-UHFFFAOYSA-N 309.409 4.168 0 50 DIAA COc1ccc(NC(=O)Oc2ccc(SC)c(C)c2)cc1 401552 XMHDBSBAEMBTJG-UHFFFAOYSA-N 303.383 4.336 0 50 DIAA COc1ccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)cc1 452780 BQMSWLHBSHBVPE-XMHGGMMESA-N 319.360 4.468 0 50 DIAA COc1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)cc1 514425 BLFIVTKIOIJXIT-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA COc1ccc(CC[C@@H](C)NC2C3CC4CC(C3)CC2C4)cc1 1225286 WAVQNOTWADWNLX-WDUYYQOFSA-N 313.485 4.431 0 50 DIAA COc1ccc(CCNCc2cccc3ccccc23)cc1OC 2734782 PGNIIULGBSYOEP-UHFFFAOYSA-N 321.420 4.189 0 50 DIAA Cc1cc(Br)ccc1OCCCCN1CCCC1 3003772 BUTWJRLVTQKTSK-UHFFFAOYSA-N 312.251 4.012 0 50 DIAA CCOc1ccccc1-c1cc(C(=O)O)c2cccc(C)c2n1 3757815 SODGGCMOUZZXSP-UHFFFAOYSA-N 307.349 4.307 0 50 DIAA CSc1ccccc1C(=O)NCCSC1CCCCC1 4806077 LZSRQUYECIZMQZ-UHFFFAOYSA-N 309.500 4.204 0 50 DIAA c1cncc(-c2ncc3c(n2)CCC[C@H]3NCC2CCCCC2)c1 15066319 IUTVDPFZUUPPIH-GOSISDBHSA-N 322.456 4.086 0 50 DIAA CCC(CC)c1cc(C(=O)N2CCC[C@@H]2C2CCCC2)on1 152025256 CTFQYAPRDJCRFZ-MRXNPFEDSA-N 304.434 4.373 0 50 DIAA CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 169593149 FDWIVGHPYKMNRS-QCEDHJHISA-N 302.458 4.269 0 50 DIAA C[C@@H]1C[C@@H](c2cccnc2)N(Cc2ncccc2C(F)(F)F)C1 225566860 VEDLWDKSIAHWLU-WBMJQRKESA-N 321.346 4.079 0 50 DIAA Fc1ccc([C@@H](CCNCc2ccccn2)c2ccco2)cc1 952987883 HHUATIZLESVVDK-GOSISDBHSA-N 310.372 4.126 0 50 DIAA CC(=O)N1CCCc2cc(-c3cc(-c4ccccc4)no3)ccc21 2356154785 JRKRNZGYQGSXRT-UHFFFAOYSA-N 318.376 4.308 0 50 DIAA Cc1ccc([C@@H](C)NC(=O)c2ccc(Br)o2)cc1C 2763900 YFQCUBORORXYMF-LLVKDONJSA-N 322.202 4.150 0 50 DIAA C[C@@H]1CCCCN1C(=O)c1cc(-c2ccc(Cl)cc2)on1 3907668 XCZNYJJDLLTUSX-LLVKDONJSA-N 304.777 4.010 0 50 DIAA C[C@@H]1CCCN(C2CCN(Cc3ccc(Cl)cc3)CC2)C1 4745826 SMHBTZLEMGRGHG-OAHLLOKOSA-N 306.881 4.036 0 50 DIAA Cc1ccccc1CN1CCC[C@](CO)(Cc2ccccc2C)C1 11839940 VNRYNSNLDGVKKC-QFIPXVFZSA-N 323.480 4.121 0 50 DIAA CC(C)(C)C(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 12440138 BUAIGLQWWRFEIZ-CQSZACIVSA-N 309.400 4.182 0 50 DIAA COCc1ccc([C@H]2CCCN2C(=O)Nc2ccc(C)s2)o1 162083193 VZPUVECTLMUUHM-CYBMUJFWSA-N 320.414 4.165 0 50 DIAA CC[C@@H](NC(=O)c1c(C)cccc1Cl)c1cc(C)ccn1 219366312 VBHNKUDCJOWDSA-CQSZACIVSA-N 302.805 4.233 0 50 DIAA CC(C)N(C)C(=O)N1C[C@H](c2ccccc2)[C@@H]2CCCC[C@@H]21 471629001 RXUMPNHAPUCKHK-KSZLIROESA-N 300.446 4.105 0 50 DIAA Clc1cccc2ccc(NCC3(CN4CCCC4)CC3)nc12 534581101 NMXYCPXVYIUZAS-UHFFFAOYSA-N 315.848 4.176 0 50 DIAA c1ccc(Cc2ncoc2-c2ccccc2Cn2cccn2)cc1 2356153966 CIHVSWCSVPLOPB-UHFFFAOYSA-N 315.376 4.177 0 50 DIAA O=C1CCCCCCCCCC[C@@H]1S(=O)(=O)c1ccccc1 402230 OZGAIOPEJVJLQE-SFHVURJKSA-N 322.470 4.313 0 50 DIAA Cc1sc(NC(=O)COc2ccccc2)nc1-c1ccccc1 433182 IEAUSICKVBSWQY-UHFFFAOYSA-N 324.405 4.136 0 50 DIAA C[C@H]1CCCCN1C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 461327 YPLJIJRQNDNTDH-WDEREUQCSA-N 316.228 4.162 0 50 DIAA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12C 4023277 TTWYUPSVWLOIRF-FZWBFHRNSA-N 316.441 4.060 0 50 DIAA biogenic COc1c(Cl)cc(C(=O)Nc2ncc(C)s2)cc1Cl 4520047 USPZKPAKWAJKEJ-UHFFFAOYSA-N 317.197 4.019 0 50 DIAA COc1ccccc1[C@@](O)(c1ccccc1)c1ccc(C)cc1 4529799 HFRJUPRCNXEFKO-OAQYLSRUSA-N 304.389 4.288 0 50 DIAA COc1ccc(C)cc1NC(=S)Nc1ccc2c(c1)CCC2 13812811 PNZMVSVNWNYEAF-UHFFFAOYSA-N 312.438 4.301 0 50 DIAA CCn1c(C(C)(C)Oc2ccc(Cl)c(C)c2)n[nH]c1=S 17032394 WBNDQPZURAKUCH-UHFFFAOYSA-N 311.838 4.237 0 50 DIAA O=C(Nc1ccc2c(c1)CCC2)N[C@H]1CCCc2ccccc21 20533665 OEVVFDATAUCNQU-IBGZPJMESA-N 306.409 4.374 0 50 DIAA Cc1ccc(C(=O)Nc2nc3ccccc3n2C2CCCC2)cn1 133846218 VAHSEQIXBWCZPK-UHFFFAOYSA-N 320.396 4.107 0 50 DIAA FC(F)c1nnc(N2CCCC3(CCCCCC3)C2)s1 170679263 YJSAAHLHFWFBLZ-UHFFFAOYSA-N 301.406 4.417 0 50 DIAA O=C(c1cc(C2CC2)on1)N1C[C@@H]2CCCC[C@]21c1ccccc1 240412810 FNZZBNCPSHJCJP-JXFKEZNVSA-N 322.408 4.094 0 50 DIAA Fc1cnc(-c2ncc(C(F)(F)F)cc2Cl)nc1Cl 261494737 BOYBFWHKMFPNTL-UHFFFAOYSA-N 312.053 4.003 0 50 DIAA Cc1ccc(-c2noc([C@H]3CC(C)(C)Oc4ccccc43)n2)cn1 420479876 HTQPXTNIEVCMDJ-HNNXBMFYSA-N 321.380 4.133 0 50 DIAA C[C@H](CCc1c[nH]c2ccccc12)NCc1cc(C2CC2)on1 534640912 ZSYUJKWONJBENM-CYBMUJFWSA-N 309.413 4.144 0 50 DIAA Cc1ccc(NCc2cnc3ccccc3c2)c(CN(C)C)c1 770577089 QNJSTHGQPXAODS-UHFFFAOYSA-N 305.425 4.217 0 50 DIAA C[C@@H](OC(=O)C1(c2ccccc2)CCCC1)C(=O)c1ccccc1 845395977 CHELQWRZSFITRK-MRXNPFEDSA-N 322.404 4.313 0 50 DIAA Cc1ncsc1-c1nccn1-c1ccc2nc(C(C)C)[nH]c2c1 1775978679 BHUCPAWVROODSB-UHFFFAOYSA-N 323.425 4.304 0 50 DIAA Cc1cc(NC(=O)N2CCC[C@H](c3ccccc3)C2)cnc1C 1875328643 FARRLNPDJVOVOM-KRWDZBQOSA-N 309.413 4.110 0 50 DIAA Cc1ccc(C(=O)NCCc2nc(-c3ccccc3)cs2)cc1 104244 NACVYOGUBUVWCR-UHFFFAOYSA-N 322.433 4.091 0 50 DIAA Cc1nn(C(=O)c2ccccc2)c(C)c1Sc1ccccc1 127662 HKBZGGHGAPYZJP-UHFFFAOYSA-N 308.406 4.340 0 50 DIAA O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccs1 380521 XQIJAQCPQZJREU-UHFFFAOYSA-N 319.389 4.315 0 50 DIAA Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2[nH]1 546277 RHZUDNCYNPRDGJ-UHFFFAOYSA-N 321.405 4.328 0 50 DIAA COc1ccc(OC)c(NCc2ccc(C(F)(F)F)cc2)c1 761396 JVDADIQZLGSYBW-UHFFFAOYSA-N 311.303 4.335 0 50 DIAA Cc1cc(C)cc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 3833365 OYFFAVDIQJLJJZ-UHFFFAOYSA-N 303.427 4.030 0 50 DIAA CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1 4529554 BRPSWMCDEYMRPE-UHFFFAOYSA-N 306.361 4.158 0 50 DIAA in-vitro CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccccc2)cc1 10461583 NTSYVHGQOLEFOZ-UHFFFAOYSA-N 324.424 4.201 0 50 DIAA Cc1ccc(N[C@H]2CCCN(C(=O)C3CCCCC3)C2)cc1C 12313869 FEFSBCOGLZFWQU-IBGZPJMESA-N 314.473 4.287 0 50 DIAA CCOc1c(Cl)cc(C(=O)Nc2cccnc2)cc1Cl 16266126 DOTBXXCRJMUNGQ-UHFFFAOYSA-N 311.168 4.039 0 50 DIAA Cc1cccc(NC(=O)N2CCC[C@@H]2c2cc(C(C)C)no2)c1 64985106 ZQWZEAGQIUYJGZ-MRXNPFEDSA-N 313.401 4.475 0 50 DIAA CCc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)c(F)c2)on1 64985161 GOQWGEHQZUSWTN-OAHLLOKOSA-N 317.364 4.054 0 50 DIAA FC(F)(F)c1ccc(Br)cc1Br 66314805 RZPLVYZPTOHXGD-UHFFFAOYSA-N 303.903 4.230 0 50 DIAA CC(C)SCCNC(=O)c1ccc(-c2ccccc2Cl)o1 91770448 YMISSGFVEPNLCT-UHFFFAOYSA-N 323.845 4.471 0 50 DIAA O=C(Nc1ccc2c(c1)CCO2)c1c[nH]cc1-c1ccc(F)cc1 173050530 IVCXLAGPHAZCTI-UHFFFAOYSA-N 322.339 4.008 0 50 DIAA Cc1ccc(C(=O)NC[C@H](c2cccnc2)C(C)C)c(Cl)c1 191278923 KVIDTPZNCVDDBJ-INIZCTEOSA-N 316.832 4.213 0 50 DIAA C[C@H](C(=O)NCc1ccnc2ccccc12)c1ccc(Cl)cc1 220451126 GBDTVQQJBUHHSL-ZDUSSCGKSA-N 324.811 4.308 0 50 DIAA CC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1ccccc1Br 252512028 LOYGNZRXGUBQLO-IDTSFGKNSA-N 322.246 4.063 0 50 DIAA Cc1cncc(-c2noc([C@@H]3CC(C)(C)Oc4ccccc43)n2)c1 420480905 LPXTYOFKGGNMGS-OAHLLOKOSA-N 321.380 4.133 0 50 DIAA Cc1ccc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)c(Cl)c1 1704301164 NFUFBKVGGOWRIF-USTZCAOPSA-N 320.908 4.199 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(C(=O)Nc1c(C)cccc1C)C2 1704345027 ZXBZOLYIKGSWSK-VQIMIIECSA-N 316.445 4.116 0 50 DIAA Cc1ccsc1-c1nccn1C[C@@H]1CCCN2CCCC[C@H]12 1857686727 FJHOWVOXPMZVAE-JKSUJKDBSA-N 315.486 4.185 0 50 DIAA CCCC[C@@H]1CN(Cc2c(F)cccc2F)C[C@H](C2CC2)O1 1857716845 HEVYVKMEBZMCOB-RDTXWAMCSA-N 309.400 4.134 0 50 DIAA Cc1ccc(-c2cc(NC(=O)[C@@H]3C[C@H]3c3cccs3)on2)cc1 1857798374 BLQVHRLPRTWYNY-ZIAGYGMSSA-N 324.405 4.454 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 138243 OORAHQJOBJOGMY-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA CCC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 255141 MEZFAFZABMTIJG-UHFFFAOYSA-N 303.365 4.086 0 50 DIAA COc1ccc(C)cc1NC(=O)CSc1ccc(Cl)cc1 471173 VYTNBPLMTVGIQZ-UHFFFAOYSA-N 321.829 4.388 0 50 DIAA CCc1ccc2nc(-c3ccccc3OC)cc(C(=O)O)c2c1 2525949 OKVTUAKNPHORCU-UHFFFAOYSA-N 307.349 4.171 0 50 DIAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C3CCCC3)C2)c1 12297146 JWWFCCGHOMADTN-QGZVFWFLSA-N 315.457 4.311 0 50 DIAA Cc1csc2ncnc(-c3cccc(-c4ccn(C)n4)c3)c12 19792494 YBHKHOIJUFKUTQ-UHFFFAOYSA-N 306.394 4.067 0 50 DIAA CCOC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)N1CCCCC1 96026364 AMMHHXZFLHYRLX-CQSZACIVSA-N 316.228 4.084 0 50 DIAA Cc1cccc(C2CC(Nc3cccc(C[S@](C)=O)c3)C2)c1 154084539 OLTHXIMHDINYFR-RKOYOZNISA-N 313.466 4.232 0 50 DIAA Cc1cc(Cl)c(C(=O)N(Cc2ccccn2)C2CC2)cc1C 180361857 SXVFHQCAGJLRKT-UHFFFAOYSA-N 314.816 4.157 0 50 DIAA FC(F)(F)c1ccccc1[C@H](NCc1ccon1)C(F)(F)F 183346621 XEAKWASHSKISDA-NSHDSACASA-N 324.224 4.087 0 50 DIAA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]1(C)O 239135361 LDCYUQWOTSEZCL-CGXNFDGLSA-N 309.453 4.486 0 50 DIAA C1CCC(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)CC1 244633358 GBNBYPBMSVRMBX-PMACEKPBSA-N 304.522 4.296 0 50 DIAA CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)oc1C 255190261 VYYYTJMKUZZWEE-UHFFFAOYSA-N 314.259 4.330 0 50 DIAA Cc1cc2nc(-c3ccc(Oc4cnccn4)cc3)[nH]c2cc1C 438826538 DPTJHSUEDGLLSB-UHFFFAOYSA-N 316.364 4.429 0 50 DIAA CCC[C@H](NC[C@@H](CO)Cc1ccccc1C)C1CCCC1 2325842241 SCAYHLJCGHWAMQ-PXNSSMCTSA-N 303.490 4.095 0 50 DIAA CC(C)c1n[nH]cc1C(=O)OCc1cc2ccccc2s1 2325874129 BQHKCPJRQHFSJD-UHFFFAOYSA-N 300.383 4.105 0 50 DIAA O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccco1 49963 PEIFECWXZPNDFG-UHFFFAOYSA-N 316.316 4.109 0 50 DIAA CCOc1cc(C=O)ccc1OC(=O)c1cccc2ccccc12 245055 HEOBYTMWSRWZBK-UHFFFAOYSA-N 320.344 4.270 0 50 DIAA Cc1ccccc1NC(=O)Nc1nnc(-c2cccs2)s1 1246911 XYVZNNUMPJHZAU-UHFFFAOYSA-N 316.411 4.219 0 50 DIAA CCCCc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12 2994492 HHKDZDXMIIYKNA-UHFFFAOYSA-N 322.360 4.355 0 50 DIAA O[C@@H](COc1ccccc1)CSCc1ccc(Cl)cc1 4947864 BSCSBLBWXTYIJU-HNNXBMFYSA-N 308.830 4.013 0 50 DIAA CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 13328693 KXIUUEKENVCCDE-GFCCVEGCSA-N 314.429 4.334 0 50 DIAA O=C(c1cccc(-c2ccco2)c1)N1CCC[C@@H]1c1ccccn1 72427245 NIJWVDVGKKCGJV-GOSISDBHSA-N 318.376 4.319 0 50 DIAA Cc1cccc(-c2cccc(NC(=O)N3CCC[C@@H]3CCO)c2)c1 96167065 AYAVNDMTQUXNOA-LJQANCHMSA-N 324.424 4.041 0 50 DIAA CCC(=O)Nc1ccc2oc(SCc3ccccc3)nc2c1 239760950 CIRSKCFZTWOIRU-UHFFFAOYSA-N 312.394 4.469 0 50 DIAA Cc1cnc(CN(Cc2ccc(F)cc2)C2CCCCC2)cn1 513785487 NJZDDICAXMFFAH-UHFFFAOYSA-N 313.420 4.259 0 50 DIAA CC[C@]1(O)CCC[C@H]2CN(Cc3oc4ccccc4c3C)C[C@H]21 2356154675 FPZGGGOBCOEVJB-VPWXQRGCSA-N 313.441 4.114 0 50 DIAA CCN(C(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 239125 PTVYPQPCJTXHLT-UHFFFAOYSA-N 324.207 4.425 0 50 DIAA COc1ccc(Cl)cc1NC(=O)CCSc1ccccc1 452035 VGBHXKFKBLJEIV-UHFFFAOYSA-N 321.829 4.470 0 50 DIAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2Cl)cc1C 464027 DWLHYVAEYCEUTD-ZDUSSCGKSA-N 303.789 4.363 0 50 DIAA COC(=O)c1ccc(COc2cc(C)c(Cl)c(C)c2)cc1 618144 RLTCZTOQHPJOOU-UHFFFAOYSA-N 304.773 4.322 0 50 DIAA COc1ccc(Cl)cc1NC(=O)/C(C)=C/c1ccccc1 4673174 ZZNBDFCPKZAPJM-ZRDIBKRKSA-N 301.773 4.391 0 50 DIAA COc1ccc(F)c(F)c1CN1CCCC[C@@H]1c1ccccn1 72165656 NWWVGOFFICRGCL-MRXNPFEDSA-N 318.367 4.096 0 50 DIAA CCOC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1 146720772 ZUKQDXJKYIIHBW-UHFFFAOYSA-N 319.364 4.123 0 50 DIAA in-vitro Cc1ccc([C@H](C)C(=O)N(C)Cc2cnc3ccccc3c2)cc1 222286013 XKXWJIDPRBLFPH-INIZCTEOSA-N 318.420 4.305 0 50 DIAA C[C@H]1CC[C@@H](C)N1[C@@H]1CCCN(c2nccc3ccsc23)C1 328592725 VMCMSPDJZKDULC-IJEWVQPXSA-N 315.486 4.138 0 50 DIAA Cc1cc(C(=O)Nc2ccnn2C(C)(C)C)c2nccc(C)c2c1 331943511 MLMNCPPJOWXJSD-UHFFFAOYSA-N 322.412 4.055 0 50 DIAA CCC[C@H]1CCCCN1C(=O)COc1ccc(F)c(Cl)c1 622510064 VCTKCYUJGOWRNE-LBPRGKRZSA-N 313.800 4.039 0 50 DIAA CCCCC(=O)Nc1ccc(NC(=O)c2cc[nH]c2)cc1Cl 952979759 ROHTYKVEJQOJCT-UHFFFAOYSA-N 319.792 4.049 0 50 DIAA CCCCc1cc(Oc2cccc(Oc3cnccn3)c2)ncn1 1186326119 ZXXYYSWJFVKSGB-UHFFFAOYSA-N 322.368 4.194 0 50 DIAA O=C(Nc1ccc2n[nH]cc2c1)N[C@@H]1CC[C@H](c2ccccc2)C1 1776002229 BGOXCCFXRUVRJJ-GOEBONIOSA-N 320.396 4.021 0 50 DIAA CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 69771 VVMNWAXILRYPHV-UHFFFAOYSA-N 307.349 4.087 0 50 DIAA Oc1ccccc1-c1cc(-c2cccc(Br)c2)[nH]n1 265245 FGHOGCHUXQGOKD-UHFFFAOYSA-N 315.170 4.212 0 50 DIAA O=C(CCc1ccccc1)Nc1ccc(Br)cc1 362858 HGPWLPIFXDCULJ-UHFFFAOYSA-N 304.187 4.020 0 50 DIAA in-vitro CC(=O)Nc1ccc(OC(=O)Nc2ccc(F)c(Cl)c2)cc1 400346 DSRMBZBRZIHVHB-UHFFFAOYSA-N 322.723 4.048 0 50 DIAA CCc1cccc(C)c1NS(=O)(=O)c1ccc(SC)cc1 471501 JRCKLVZJEVRFPC-UHFFFAOYSA-N 321.467 4.080 0 50 DIAA S=C(NCc1ccco1)Nc1ccccc1-c1ccccc1 609673 KDSQSURGJRWHLZ-UHFFFAOYSA-N 308.406 4.433 0 50 DIAA COCCNc1nc(-c2cccc(Cl)c2)nc2ccccc12 1910691 RHRPOXLLUATMIF-UHFFFAOYSA-N 313.788 4.009 0 50 DIAA COc1cc(C)ccc1OCCCOc1ccccc1C(C)=O 4701940 WAJWXOYEKWRBRK-UHFFFAOYSA-N 314.381 4.054 0 50 DIAA CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2 5243330 AQYZYTCEWPXDDJ-UHFFFAOYSA-N 300.427 4.025 0 50 DIAA CCOCCOc1ccc(C(=O)Nc2ccccc2Cl)cc1 9818526 BEHZQFJOOFQQKQ-UHFFFAOYSA-N 319.788 4.008 0 50 DIAA COc1ccccc1[C@@](C)(O)[C@H](c1ccccc1)c1ccccn1 71767114 MDTYMWYKVDDFPJ-NHCUHLMSSA-N 319.404 4.130 0 50 DIAA O=C1C[C@H](c2ccccc2)CN1Cc1cc(C2CCCCC2)no1 95508282 XGRIVQNVRPNUQF-KRWDZBQOSA-N 324.424 4.238 0 50 DIAA O=C(c1cccnc1-c1cc2ccccc2o1)N1CCCCC1 97744897 RGPYVELDPHANCS-UHFFFAOYSA-N 306.365 4.121 0 50 DIAA Cc1ccc2nc(C3CC3)cc(C(=O)N(C)[C@H](C)C3CC3)c2c1 176545549 XFVQDBAQRAUDMQ-CYBMUJFWSA-N 308.425 4.291 0 50 DIAA C[C@@H]1[C@@H](NC2CCN(CCc3ccccc3)CC2)CCC[C@H]1C 299872817 NOOVCEBGGLCWNR-LQWHRVPQSA-N 314.517 4.108 0 50 DIAA Cc1nc2c(o1)CCC[C@@H]2CC(=O)O[C@H]1CCC=CCCC1 2325769409 RUCWGCSYASFDDG-CABCVRRESA-N 303.402 4.225 0 50 DIAA CCOC(=O)c1cnc2ccccc2c1NCCc1ccccc1 98423 OKHVYJJRZQBZPW-UHFFFAOYSA-N 320.392 4.066 0 50 DIAA CCN1C(=O)c2cccc3c(NC(=O)c4cccs4)ccc1c23 434280 RPKHRRPCQYPVPU-UHFFFAOYSA-N 322.389 4.134 0 50 DIAA OCc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 469668 ZYHXLPXIIVKBEE-UHFFFAOYSA-N 301.144 4.204 0 50 DIAA C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nc2ccccc2s1 470401 SSNVUWOKBCGXIR-NEPJUHHUSA-N 320.483 4.083 0 50 DIAA COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1 498613 GGPZBQOZPGJFQA-UHFFFAOYSA-N 319.320 4.067 0 50 DIAA O=C(Nc1ccncc1)c1ccccc1CCc1ccccc1 1066546 HWLVIFHAWNPOBE-UHFFFAOYSA-N 302.377 4.119 0 50 DIAA CCCOc1ccc(/C=C/C(=O)Nc2cccc(OC)c2)cc1 1777927 JTDOFVRTXOMGMA-FMIVXFBMSA-N 311.381 4.136 0 50 DIAA Cc1nc2c(-c3ccccc3)c(C)nn2c2c1C(=O)CC(C)(C)C2 2350165 RIUGGPHUTGWIIL-UHFFFAOYSA-N 319.408 4.168 0 50 DIAA CCOc1ccccc1NC(=O)[C@@H](C)SCc1ccccc1 2958050 NGAPIGNDIVQTLN-CQSZACIVSA-N 315.438 4.346 0 50 DIAA CCCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1 2996888 IUKWVGCYGOQBTD-UHFFFAOYSA-N 319.788 4.390 0 50 DIAA CSc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1 4813552 FXXRWRXJHMOCBU-DHZHZOJOSA-N 310.378 4.335 0 50 DIAA CSc1ccc(C(=O)[C@H]2CCCN(Cc3ccoc3)C2)cc1 12465974 YODBDKOTIARZIU-INIZCTEOSA-N 315.438 4.096 0 50 DIAA CSc1cccc(NC(=O)NCCCc2ccccc2)c1 13320058 STDCMVUHIOGFID-UHFFFAOYSA-N 300.427 4.163 0 50 DIAA O=C(Nc1ccc(F)c(Cl)c1)N1CCC[C@@H]1c1ccco1 15837862 VPIODPILEPWMIA-CYBMUJFWSA-N 308.740 4.441 0 50 DIAA CC(C)c1cn[nH]c1[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1 20599801 PDRUCFMANXWUQU-CQSZACIVSA-N 319.399 4.191 0 50 DIAA CO[C@H](C)c1ccc(-c2cc(C(=O)N3CCCCC3)ccn2)cc1 65372394 TTZBONHHHZOEDY-OAHLLOKOSA-N 324.424 4.082 0 50 DIAA COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)ccc1F 97757164 OEEKIUQSWRIZFL-UHFFFAOYSA-N 314.234 4.178 0 50 DIAA Fc1cccc(-c2nc(CN(Cc3ccccn3)C3CC3)co2)c1 180871246 QESORTMANMUVLO-UHFFFAOYSA-N 323.371 4.040 0 50 DIAA CC[C@@H](NC[C@H](O)c1ccc(Cl)cc1)c1ccccc1OC 192931472 MAHCDUWKHSJORA-SJORKVTESA-N 319.832 4.123 0 50 DIAA CSc1ccccc1C(=O)NCc1sc(C(C)C)nc1C 219052762 NYZFZSFKKJAHQT-UHFFFAOYSA-N 320.483 4.227 0 50 DIAA CCS[C@@H]1CCCCN(C(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C1 230210603 KPUBCJJGCAHVBM-OAGGEKHMSA-N 309.519 4.359 0 50 DIAA CC(C)(C)c1ccc(-c2noc(C3CC(n4ccnc4)C3)n2)cc1 2325777680 VAFVZWLFQWFBAE-UHFFFAOYSA-N 322.412 4.349 0 50 DIAA Cc1ccc(C)c([C@@H](O)CN2CCC[C@H]2c2ccccc2F)c1 2325828897 UVVFNWWSGWRWJD-PMACEKPBSA-N 313.416 4.313 0 50 DIAA CCOC(=O)c1sc2nc(-c3ccc(Cl)cc3)cn2c1C 38320 YFNCGPQYXBBORA-UHFFFAOYSA-N 320.801 4.201 0 50 DIAA Cc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2Cl)cc1 145410 FNIDHIZZNHEMJD-UHFFFAOYSA-N 309.818 4.066 0 50 DIAA Cc1ccc(-c2cc3nc4c(c(C(F)(F)F)n3n2)CCC4)cc1 204981 OUWNRWNKFICTLK-UHFFFAOYSA-N 317.314 4.212 0 50 DIAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccccc1 440048 WBWFUKNIUOPCEC-UHFFFAOYSA-N 322.389 4.253 0 50 DIAA CCOc1ccc(NC(=S)Nc2cc(C)ccc2F)cc1 612292 RKEMHNJCRZWKLU-UHFFFAOYSA-N 304.390 4.342 0 50 DIAA Cc1cccc(C(=O)C[C@@H](C(=O)O)c2ccc(Cl)cc2)c1 1397638 PNDWBSYOPKLAGA-OAHLLOKOSA-N 302.757 4.090 0 50 DIAA Nc1cc(-c2ccccc2Cl)nn1-c1cccc(Cl)c1 2532587 AOEQKVLRWSDPNQ-UHFFFAOYSA-N 304.180 4.428 0 50 DIAA CCN(CC)C(=S)SCC(=O)Nc1ccc(C(C)C)cc1 2990907 HUTKROQRGBSQKN-UHFFFAOYSA-N 324.515 4.108 0 50 DIAA COc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1Cl 4542569 FDMIDSNHNCPYBB-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA CCc1cccc(-n2c(=S)[nH]c3sc(CC)cc3c2=O)c1 6294662 UGYSVWQGHNDMSH-UHFFFAOYSA-N 316.451 4.235 0 50 DIAA COc1cc(CNC(=O)CCCCCCCC(C)C)ccc1O 13383221 AKDLSISGGARWFP-UHFFFAOYSA-N 321.461 4.404 0 50 DIAA endogenous,in-man Fc1ccc(-n2ncc3c(C(F)(F)F)cc(C4CC4)nc32)cc1 20604755 KNQJJKUIMVDKSX-UHFFFAOYSA-N 321.277 4.456 0 50 DIAA O=C1c2ccccc2CC[C@@H]1CNCCCCc1ccccc1 96026844 ZWGLBJGWHOACNS-LJQANCHMSA-N 307.437 4.044 0 50 DIAA CCn1cc(-c2ccccc2C(=O)N(C(C)C)C(C)C)c(C)n1 96164605 HKOFHWYVCMTMCS-UHFFFAOYSA-N 313.445 4.137 0 50 DIAA Cc1oncc1NC(=O)CC(c1ccccc1)c1ccccc1 128775274 JJYOBDUOTUFXMW-UHFFFAOYSA-N 306.365 4.144 0 50 DIAA O=C(c1cccc(-c2ccncc2F)c1)N1CCCCCCC1 299770934 OCQREYCGWHQQEL-UHFFFAOYSA-N 312.388 4.294 0 50 DIAA CCOCc1ccc(CN[C@@H](C)c2ccncc2Cl)cc1 421821707 SZIFMIQEZMZWIU-ZDUSSCGKSA-N 304.821 4.122 0 50 DIAA Cc1ccc2c(c1)cc(CN1CCC(c3ccncc3)CC1)n2C 825206824 XNXHXYJQXPADRB-UHFFFAOYSA-N 319.452 4.261 0 50 DIAA Cc1csc(CN(C)Cc2cc(C3CCCCC3)no2)n1 1529104216 MIGQGXGHWHNUDP-UHFFFAOYSA-N 305.447 4.119 0 50 DIAA Cc1ccc(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccccc23)c(C)c1 1615614983 LNCTXAHOOPMDEJ-HNAYVOBHSA-N 308.381 4.073 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cccc(C)c1Cl)C2 1704330543 XPXPIQJVVLZOPU-QAPCUYQASA-N 321.848 4.070 0 50 DIAA Cc1cc(SCc2cccc(F)c2)nc(-c2ccccn2)n1 1875288102 NNRNXOUQYHZHML-UHFFFAOYSA-N 311.385 4.278 0 50 DIAA O=C(/C=C/c1ccccc1)Nc1nc(-c2ccccc2)cs1 60264 WOJRHCOBUKJCAJ-VAWYXSNFSA-N 306.390 4.462 0 50 DIAA in-vivo CN(C(=O)COc1ccc(Cl)cc1Cl)C1CCCCC1 67936 UVORRFKLWCHNKI-UHFFFAOYSA-N 316.228 4.163 0 50 DIAA Cc1oc2ccc(OCc3cccc(F)c3)cc2c1C(=O)O 86268 QQIXFCGIGPSJDM-UHFFFAOYSA-N 300.285 4.158 0 50 DIAA COc1cc2cncc(Cc3ccc(Cl)cc3)c2cc1OC 155668 HFQNWJXWPXVHAD-UHFFFAOYSA-N 313.784 4.496 0 50 DIAA O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1c1cccnc1 205585 FPIAKZZBWRIKMY-INIZCTEOSA-N 317.339 4.119 0 50 DIAA CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 363752 ASRGJVFVABOXKW-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA C[C@H]1CCc2nc(NC(=O)c3cccc(Cl)c3)sc2C1 619747 JWRVNMOFRQZZPN-VIFPVBQESA-N 306.818 4.174 0 50 DIAA CC[C@@H](NC(=O)COc1ccc(Cl)cc1)c1ccc(C)cc1 1002237 IHDDTKFVYAHIKP-QGZVFWFLSA-N 317.816 4.295 0 50 DIAA Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 2408641 QVXSMTHKFBACMS-UHFFFAOYSA-N 306.413 4.368 0 50 DIAA COc1ccc(OCCCOc2c(C)cc(C)cc2C)cc1 2904539 UNYMNBLSVPOEOP-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA COC(=O)CCCc1c(-c2ccccn2)[nH]c2cc(C)cc(C)c12 4137195 LIESBYIBNZPNCR-UHFFFAOYSA-N 322.408 4.342 0 50 DIAA COc1ccccc1NC(=O)c1ccc(Cc2ccc(C)cc2)o1 4844738 YQXKSAMUUFFPJL-UHFFFAOYSA-N 321.376 4.440 0 50 DIAA CCCCc1ccc2nc(NC(=O)c3ccco3)sc2c1 6241054 LCCALNHRVSPICC-UHFFFAOYSA-N 300.383 4.484 0 50 DIAA CCc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1 6714638 IBCRWQBLUBAFNL-UHFFFAOYSA-N 320.190 4.051 0 50 DIAA Cc1cc2c(NCCc3c[nH]c4ccccc34)ncnc2s1 16648863 PFUSEJJWWMUOEB-UHFFFAOYSA-N 308.410 4.136 0 50 DIAA Cc1ccc(CCCN(Cc2ccncc2)C[C@H]2CCCO2)cc1 20541569 AAGUMYWXGXCFEF-OAQYLSRUSA-N 324.468 4.004 0 50 DIAA Cc1ccc(-c2nc(N3CCCC3)ncc2-c2ccncc2)cc1 65420369 DNCCWUICGZOZRT-UHFFFAOYSA-N 316.408 4.114 0 50 DIAA Cc1ncc([C@@H](C)NC(=O)C2(CCc3ccccc3)CC2)s1 828078160 SLWZRAKKSQCOSJ-CYBMUJFWSA-N 314.454 4.042 0 50 DIAA CC(=O)NC(C)(C)C[C@@H](C)NCc1ccc(-c2ccccc2)cc1 1506395974 CGFZQBKYORHBDN-MRXNPFEDSA-N 324.468 4.137 0 50 DIAA Cc1cc(NCC2(N(C)C)CCCCC2)nc2cc(F)ccc12 1529106668 QUYPZJLCYCYERD-UHFFFAOYSA-N 315.436 4.359 0 50 DIAA O=C(Nc1cc(-c2ccccc2)no1)[C@H]1C[C@H]1c1cccs1 1857798640 TUVAPEOPVJWRDD-OLZOCXBDSA-N 310.378 4.145 0 50 DIAA Clc1nnc(N2CCC[C@@H](CCCc3ccccc3)C2)s1 2325841970 LCXKODNZTUJJBN-CQSZACIVSA-N 321.877 4.431 0 50 DIAA CC(=O)Nc1ccc(Oc2ncnc3sc(C)c(C)c23)cc1 91537 ANVAPNCTPMODBQ-UHFFFAOYSA-N 313.382 4.059 0 50 DIAA C[C@H](CCc1ccccc1)N1C(S)=N[C@H]2C=C(Cl)C=C[C@H]21 314297 DGQPNDLUJBWOAD-UHOFOFEASA-N 318.873 4.039 0 50 DIAA COc1ccccc1NC(=N)Nc1cccc(C(F)(F)F)c1 314506 CIVUFLZMZOVXDA-UHFFFAOYSA-N 309.291 4.173 0 50 DIAA CSc1cccc(NC(=O)CSc2ccc(F)cc2)c1 469822 JELQCKZACMAPQT-UHFFFAOYSA-N 307.415 4.278 0 50 DIAA Clc1ccc(C(c2ccc(Cl)cc2)C2OCCO2)cc1 1701692 AXOBYRWTOZIUND-UHFFFAOYSA-N 309.192 4.498 0 50 DIAA Cc1cc(C)c2c(n1)nn1c(Nc3ccc(F)cc3)cc(C)nc21 2438127 OIKKXOGIFZBALD-UHFFFAOYSA-N 321.359 4.085 0 50 DIAA Cc1c(NC(=O)c2cccnc2Cl)cccc1C(F)(F)F 2585638 QISIKVZDKZVUSN-UHFFFAOYSA-N 314.694 4.315 0 50 DIAA Clc1ccccc1CN1CCC(N2CCCCCC2)CC1 4703434 RWTGUBBBINUODQ-UHFFFAOYSA-N 306.881 4.180 0 50 DIAA C[C@@H](NC(=O)Nc1ccc(Cl)cc1Cl)c1cccnc1 13744315 WLRZRILKZISFCX-SECBINFHSA-N 310.184 4.271 0 50 DIAA O=C(C1CCCC1)N1CCC[C@@H](CCc2cccc(F)c2)C1 67742820 JDAOZYMUYIQFKJ-INIZCTEOSA-N 303.421 4.187 0 50 DIAA C[C@](O)(Cc1ccccc1)[C@@H](c1ccccc1)c1ccccn1 71767148 QBEJZUUBBPSLBX-SFTDATJTSA-N 303.405 4.207 0 50 DIAA COc1ccc(CCC2CCCCC2)cc1C(=O)CCC(=O)O 71770724 OCLJUJCAEJTJLA-UHFFFAOYSA-N 318.413 4.256 0 50 DIAA Cc1ccccc1[C@@H](Cn1ccnc1-c1ccsc1)N(C)C 72475465 QUXJEIYFBYFRHZ-QGZVFWFLSA-N 311.454 4.223 0 50 DIAA Cc1nc2c(s1)[C@H](N(C)CCO[C@@H]1CCCC[C@H]1C)CCC2 230210240 LLVBLQHSAUHJHY-KBRIMQKVSA-N 322.518 4.356 0 50 DIAA Cc1cc(CN[C@H]2c3ccccc3CC23CCOCC3)cs1 296177526 XOSSFASFTKQIHR-SFHVURJKSA-N 313.466 4.240 0 50 DIAA Cc1ncnc(NCC(c2ccccc2)c2ccccc2)c1C 1184564300 WTQCFTVDWCGCKU-UHFFFAOYSA-N 303.409 4.337 0 50 DIAA Cc1cc(NC(=O)c2ccc(Cl)s2)n([C@@H](C)C2CC2)n1 1529195640 MKHOWXHWQXWLLA-VIFPVBQESA-N 309.822 4.130 0 50 DIAA COc1cnccc1-c1ccccc1C(=O)N(C(C)C)C(C)C 2100555230 NHVUSIOTYWUBFY-UHFFFAOYSA-N 312.413 4.016 0 50 DIAA COC(=O)c1sccc1OCc1cccc(C(F)(F)F)c1 169875 AWWGGWWMTZUJDX-UHFFFAOYSA-N 316.300 4.133 0 50 DIAA CSc1cccc(NC(=O)c2ccc(Br)cc2)c1 363439 GNENLVPVRNFINT-UHFFFAOYSA-N 322.227 4.423 0 50 DIAA Cc1cc(C)nc(Sc2c(C)nn(-c3ccccc3)c2C)n1 391347 AHACBDKJFCKMTO-UHFFFAOYSA-N 310.426 4.047 0 50 DIAA CSc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 401581 RNWFPTBUDZKZGD-UHFFFAOYSA-N 307.802 4.079 0 50 DIAA Cc1nc2cc(NC(=O)Nc3ccccc3Cl)ccc2n1C 470181 QRIRPAXHFBBVHN-UHFFFAOYSA-N 314.776 4.179 0 50 DIAA Brc1ccccc1-c1nc(-c2ccccc2)no1 526597 QKNJQXDBIRDVFB-UHFFFAOYSA-N 301.143 4.166 0 50 DIAA COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 1508173 FVWGKRAXWKLEHX-UHFFFAOYSA-N 310.378 4.071 0 50 DIAA in-vivo Cc1ccccc1C(=O)NCCSCc1ccccc1Cl 2979663 PFECASPTWPMVSZ-UHFFFAOYSA-N 319.857 4.312 0 50 DIAA O=C(c1ccccc1)c1ccc(OCCCCN2CCCC2)cc1 3002009 YISRXZGAOGLOQO-UHFFFAOYSA-N 323.436 4.172 0 50 DIAA COc1cccc(CC(O)(c2ccccc2)c2ccccc2)c1 3075572 RIYHWYPNMCTVDX-UHFFFAOYSA-N 304.389 4.174 0 50 DIAA Cc1ccn2c(-c3csc(Nc4ccccn4)n3)c(C)nc2c1 4370167 OXAROPKNNZASRW-UHFFFAOYSA-N 321.409 4.213 0 50 DIAA COc1cccc([C@@H]2CCCCN2CCc2c(C)noc2C)c1 20205222 CPGRFJGSNWZUNQ-IBGZPJMESA-N 314.429 4.070 0 50 DIAA C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 36323242 QAAQQTDJEXMIMF-JMQWGRHHSA-N 318.501 4.307 0 50 DIAA Clc1ccc([C@@H]2CC2(Br)Br)cc1 65337343 DGGDUBFXMIZUKU-QMMMGPOBSA-N 310.416 4.313 0 50 DIAA in-vitro CC(C)(C)[C@H](NCc1nc(C2CC2)no1)c1ccc(F)cc1F 181620120 RMJYMYOOIKSADK-OAHLLOKOSA-N 321.371 4.102 0 50 DIAA C[C@]12CCCC(=O)[C@@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 252428298 XCTUOBOQUJSQJX-ANULTFPQSA-N 305.421 4.448 0 50 DIAA Cc1ccc(-c2noc(NCc3cc4ccccc4[nH]3)n2)cc1 302020693 DQXDZNSZXWEOLO-UHFFFAOYSA-N 304.353 4.138 0 50 DIAA CC[C@@H](c1cccc(OC)c1)N(C)C(=O)CC1CC(F)(F)C1 451780152 LQEBSNKWVAFCKQ-HNNXBMFYSA-N 311.372 4.040 0 50 DIAA CCc1ccc(-c2nnc(-c3cnc(C(C)(C)C)nc3)o2)cc1 1253008165 LDDDLAOCHXARHB-UHFFFAOYSA-N 308.385 4.054 0 50 DIAA CC1=CC2(CCN(Cc3cc(F)ccc3Cl)CC2)OCC1 1704358204 FSXITMNPDARJRS-UHFFFAOYSA-N 309.812 4.180 0 50 DIAA CC1(C)C[C@@]1(CN[C@H](CCCN)c1ccccc1)c1ccccc1 1875344610 MUSSEACIFVNJEM-IFMALSPDSA-N 322.496 4.424 0 50 DIAA C[C@@H](c1ccccc1)S(=O)(=O)N1CC[C@]1(C)C1CCCCC1 1875407784 HTRVSSXCQWDOAW-MAUKXSAKSA-N 321.486 4.122 0 50 DIAA CC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 49662 PTVFNCJKFFFVTL-UHFFFAOYSA-N 324.163 4.171 0 50 DIAA CC(=O)c1ccc(NC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1 110467 CMTXYUCHBBPYJQ-MQIPJXDCSA-N 304.459 4.000 0 50 DIAA Cc1nc2ccccn2c1-c1csc(NCc2ccccc2)n1 307527 AOLUYWQQRQEGRQ-UHFFFAOYSA-N 320.421 4.378 0 50 DIAA CCOc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1 473875 VCEQVCYPYOAYPM-UHFFFAOYSA-N 324.207 4.322 0 50 DIAA Cc1ccc([C@H]2CC(=O)c3cnc(NC4CCCC4)nc3C2)cc1 534545 CJYHAKUMNBQDAQ-OAHLLOKOSA-N 321.424 4.052 0 50 DIAA Cc1cc(O[C@H](C)c2nc(-c3ccncc3)no2)ccc1Cl 4842345 WWMHOLPKZRPYEJ-LLVKDONJSA-N 315.760 4.233 0 50 DIAA O=C(C[C@H](C(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 5344495 CSHSZHDFSIFMNT-AWEZNQCLSA-N 323.175 4.435 0 50 DIAA c1ccc2c(c1)ncn2CCCCOc1ccc2c(c1)CCC2 13153053 OHJIYUOPHYVHOO-UHFFFAOYSA-N 306.409 4.384 0 50 DIAA O[C@H](c1ccccc1)C1CCN(CCCc2ccccc2)CC1 41840891 CTDVLAJTGZQELM-OAQYLSRUSA-N 309.453 4.065 0 50 DIAA CC[C@H](C)N(Cc1cccnc1)Cc1ccc(F)c(OC)c1F 55244948 HDXOOIOCIOFUKI-ZDUSSCGKSA-N 320.383 4.169 0 50 DIAA Cc1cccc(NC(=O)N2CCC[C@H]2c2cc(C(C)C)on2)c1 64984784 OWIWYJKIAKIBEU-INIZCTEOSA-N 313.401 4.475 0 50 DIAA CCCCOC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 72162931 KWGYSUVBNHUZDL-CYBMUJFWSA-N 304.415 4.370 0 50 DIAA C[S@@](=O)Cc1ccccc1N[C@H]1CCC[C@H](C(F)(F)F)C1 129705018 GFZIKJSHUNTRHU-BYVOGVQKSA-N 319.392 4.098 0 50 DIAA O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)C=CCC2 170612256 MAUYJSIGKICVPX-UHFFFAOYSA-N 317.344 4.005 0 50 DIAA COCC[C@H](NC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C)c1ccc(C)o1 222190317 LJDVVHHUNCLYEZ-HLLBOEOZSA-N 319.445 4.020 0 50 DIAA Fc1c(Br)ccc(Br)c1C(F)(F)F 263624303 PDMACOHNQSBEGJ-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA CC(C)C1(C)CCN(C(=O)COc2cccc(Cl)c2)CC1 622524918 KUWCOTGJQONTAK-UHFFFAOYSA-N 309.837 4.004 0 50 DIAA O=C(Nc1cccc(CN2CCCC2)c1)c1sccc1Cl 828234792 OPYUDMFLDWLQOQ-UHFFFAOYSA-N 320.845 4.250 0 50 DIAA C=CC(=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 1336676810 REYSZVQJLYMCER-UHFFFAOYSA-N 321.207 4.103 0 50 DIAA Cc1nc([C@H](C)NCc2csc3ccc(F)cc23)c(C)n1C 2325820500 LNCBTFPSTULYBP-JTQLQIEISA-N 317.433 4.242 0 50 DIAA CCOc1ccccc1OC(=O)COc1ccc(Cl)c(C)c1 148519 NWDQHHFUMCESFJ-UHFFFAOYSA-N 320.772 4.032 0 50 DIAA O=S(=O)(Nc1ccccc1-c1ccccc1)c1cccs1 609125 HLGPWHYINLLTEO-UHFFFAOYSA-N 315.419 4.216 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCc2ccccc21 1094088 HHHBNOIZYGWIGA-UHFFFAOYSA-N 306.287 4.300 0 50 DIAA COc1ccc2cc(N/C=C3\C(=O)Nc4ccccc43)ccc2c1 2914146 XBDBAENVFANSCX-PDGQHHTCSA-N 316.360 4.254 0 50 DIAA COc1ccccc1-c1cnn2c(NC3CCCC3)cc(C)nc12 5346268 YHEWULVGLYZFHD-UHFFFAOYSA-N 322.412 4.068 0 50 DIAA Cc1cccc(OCc2n[nH]c(=S)n2C2CCCCC2)c1 13115253 GKTJCTAQGYUVBZ-UHFFFAOYSA-N 303.431 4.333 0 50 DIAA Cc1ccc(Cl)c(OC(C)(C)C(=O)N2CCC[C@H](C)C2)c1 13745509 NQWFNPRDAFJBHA-ZDUSSCGKSA-N 309.837 4.064 0 50 DIAA Cc1noc(C)c1CCN1CCC[C@@H](c2ccc(Cl)cc2)C1 19744035 WMGVBQPNJUDNKT-MRXNPFEDSA-N 318.848 4.367 0 50 DIAA Cc1oc(-c2ccc3ccccc3c2)nc1Cn1ccnc1C 67894689 QOMCDYSHNLVWDK-UHFFFAOYSA-N 303.365 4.356 0 50 DIAA CCOc1ccccc1-c1nccn1-c1cnc2ccccc2c1 72172584 VDCVYBNUFJRBPX-UHFFFAOYSA-N 315.376 4.486 0 50 DIAA Cc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)ccc1O 77407059 JDKREHVEOGRYBM-QGZVFWFLSA-N 313.372 4.207 0 50 DIAA O=C(Nc1cc(-c2ccccc2)ns1)c1cc(F)ccc1F 118617105 FEJPSMWCVARMCH-UHFFFAOYSA-N 316.332 4.341 0 50 DIAA CCN(C(=O)CCc1ccc2[nH]ccc2c1)[C@H](C)c1cccnc1 180828021 NAMXAPNOHZAJEN-OAHLLOKOSA-N 321.424 4.105 0 50 DIAA CCc1nc(-c2ccc([C@@H](C)N3CCOCC3)cc2)ccc1C 216093789 ZZFMZRSRERCTKU-MRXNPFEDSA-N 310.441 4.013 0 50 DIAA CN(Cc1cc(C2CC2)on1)Cc1ccccc1C(F)(F)F 244795645 RKVCGXPZSVRPFR-UHFFFAOYSA-N 310.319 4.203 0 50 DIAA C[C@@H]1CC[C@H](NC(=O)N2CC[C@H](c3ccccc3)C2)[C@H](C)C1 303668005 WOMFDRRJJULQTJ-LMSBXDPUSA-N 300.446 4.010 0 50 DIAA Cc1cc(N[C@@H](C)c2ccccc2F)ccc1C(=O)N(C)C 419752514 MHFPEPOLWOSHAA-ZDUSSCGKSA-N 300.377 4.009 0 50 DIAA CCCn1nc(C)c(NC(=O)c2sc(C(C)C)nc2C)c1C 1506406848 PDXMGLDCESACOJ-UHFFFAOYSA-N 320.462 4.051 0 50 DIAA COc1ccc(CN[C@@H](CC(C)C)c2cccnc2)cc1F 1506426976 QXYZNOOBSZAOLY-KRWDZBQOSA-N 302.393 4.106 0 50 DIAA C[C@H](NCC1(c2ccccn2)CCC1)c1cc2ccccc2cn1 2325817503 NYOYCHIRAVEWGU-INIZCTEOSA-N 317.436 4.402 0 50 DIAA c1ccc(C2=N[C@H](c3ccccc3)NC(c3ccccc3)=N2)cc1 78681 WOHXJBFEBYJSFZ-UHFFFAOYSA-N 311.388 4.182 0 50 DIAA Cc1ccc(NC(=O)COc2c(C)cccc2C)cc1Cl 458808 COGZXMBQQXMNMR-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Clc1cccc(N2CCN(CCCc3ccccc3)CC2)c1 757031 LJDXYTBGUJEQSY-UHFFFAOYSA-N 314.860 4.095 0 50 DIAA O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1 4279333 JUUVPLBAMVHVMU-UHFFFAOYSA-N 301.405 4.162 0 50 DIAA CCc1nc(NCc2ccc(OC)cc2)c2cc(C)sc2n1 41090657 OKANSIVSGHOECP-UHFFFAOYSA-N 313.426 4.183 0 50 DIAA Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1 58004390 ZHRQULKFJCBXJM-UHFFFAOYSA-N 300.361 4.457 0 50 DIAA in-vitro Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(F)CC1 67433619 QLHBGQWIDAPPRC-UHFFFAOYSA-N 308.784 4.237 0 50 DIAA Clc1ccc2nc(-c3nccn3Cc3cccnc3)ccc2c1 67673929 XLHGHIGMTOCCGU-UHFFFAOYSA-N 320.783 4.195 0 50 DIAA Cc1nc(-c2nccn2[C@@H](C)Cn2ccc3ccccc32)co1 71767853 USXNDBOHDOBGTM-ZDUSSCGKSA-N 306.369 4.062 0 50 DIAA c1coc(-c2ncc(CN3CCCCC[C@H]3c3ccco3)cn2)c1 72151947 KNVDOFJMSFBVMR-INIZCTEOSA-N 323.396 4.447 0 50 DIAA COCCC[C@@H]1CCCN(C(=O)c2ccc3oc(C)cc3c2)C1 82098612 IXNXYFKQTAUVDB-HNNXBMFYSA-N 315.413 4.020 0 50 DIAA CC[C@@](C)(NC(=O)c1cc(Cl)ccc1C)c1nccs1 133995788 JOUGLOGMXLMYEL-OAHLLOKOSA-N 308.834 4.160 0 50 DIAA CCS[C@@H]1CCCCN(C(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)C1 170625538 KPUBCJJGCAHVBM-OWCLPIDISA-N 309.519 4.359 0 50 DIAA CC(C)Oc1ccc(Cl)c(C(=O)NCCC2(C)CCCC2)n1 1875356631 NRNKETGPNGLBRB-UHFFFAOYSA-N 324.852 4.222 0 50 DIAA CC(C)(C)c1ccnc(C(=O)N[C@@H]2c3ccccc3CC23CC3)c1 2325873790 TZLBMDAAMVGMGZ-GOSISDBHSA-N 320.436 4.187 0 50 DIAA C[C@@H](CCc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1 475279 DMYHGQCQFUINQR-GOFCXVBSSA-N 313.828 4.491 0 50 DIAA S=C(Nc1ccc2nccnc2c1)Nc1ccccc1Cl 1191510 IVKVEQWPUUNZSA-UHFFFAOYSA-N 314.801 4.092 0 50 DIAA COc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1 1269756 QQWDRGLVAXVWSS-UHFFFAOYSA-N 311.410 4.322 0 50 DIAA Cc1ccccc1C(=O)NCCc1c[nH]c2ccc(Cl)cc12 2432176 SWHWUIHALXSWLJ-UHFFFAOYSA-N 312.800 4.102 0 50 DIAA biogenic CN(C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C 3643198 QOBGWWQAMAPULA-RLLQIKCJSA-N 301.474 4.306 0 50 DIAA investigational CCOc1ccc([C@@H](C)NC(=S)Nc2ccccc2)cc1 6934909 FQXCLAJSOOHZHC-CYBMUJFWSA-N 300.427 4.133 0 50 DIAA Cc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1C(=O)CCC2 10156896 DWOBCNNYRCENCD-UHFFFAOYSA-N 321.302 4.066 0 50 DIAA c1ccc(C2CCC(N3CCN(Cc4ccco4)CC3)CC2)cc1 19853084 KNTRDZOWIDYRQK-UHFFFAOYSA-N 324.468 4.124 0 50 DIAA Cc1ncsc1CN1CCC(Cc2ccccc2F)CC1 20993831 AHKJXPXJLYFUGY-UHFFFAOYSA-N 304.434 4.045 0 50 DIAA Cc1nc(CN(C)Cc2ccccc2C(F)(F)F)cs1 43643486 VRHLRMJTKAMKPM-UHFFFAOYSA-N 300.349 4.102 0 50 DIAA O=C(Nc1c(F)cccc1F)N1CCCC[C@H]1c1nccs1 96153259 XQTWVYPRPNOXNA-LBPRGKRZSA-N 323.368 4.180 0 50 DIAA CC[C@H](C)n1cc(C)c2c(C(=O)OC)cc(Br)cc21 169057048 AULOCTQDDGBISJ-JTQLQIEISA-N 324.218 4.470 0 50 DIAA CC(=O)c1c(Cl)ccc(C(F)(F)F)c1Br 263623664 JLTIXWANDFHIJT-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CC[C@@H](OC(=O)CCC1CCCC1)C(=O)Nc1ccc(F)cc1 328592469 SCCXIIJTESPBBW-MRXNPFEDSA-N 321.392 4.056 0 50 DIAA CC(C)n1cc(C2=CCCN(C[C@H](C)C(C)(C)C)CC2)nn1 824737774 DEDSLYGMWYWAJL-HNNXBMFYSA-N 304.482 4.020 0 50 DIAA FC(F)(F)[C@H]1CCN(c2ncnc3ccccc23)CC12CCC2 952962982 MOMZIDFWYYPTTC-AWEZNQCLSA-N 321.346 4.189 0 50 DIAA C[C@H](O)c1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1 572491 XPIZHVSXWQEOSV-AWEZNQCLSA-N 308.425 4.435 0 50 DIAA Cc1ccc(-n2c(S)nnc2-c2ccc(Cl)cc2)cc1C 609845 QPCUCMOLOMUDBY-UHFFFAOYSA-N 315.829 4.493 0 50 DIAA CCCCOCCCNC(=O)Nc1cccc(C(F)(F)F)c1 2172534 UFNOSBXHHXBUFD-UHFFFAOYSA-N 318.339 4.034 0 50 DIAA Cc1nn(C(=O)c2cccs2)c(C)c1Sc1ccccc1 2690546 JILDLSUNHLCSSY-UHFFFAOYSA-N 314.435 4.401 0 50 DIAA O=C(Nc1nnc(CC2CCCC2)s1)c1ccccc1Cl 2789422 NNNSNZCDKOAICL-UHFFFAOYSA-N 321.833 4.177 0 50 DIAA O=C1O/C(=C/Br)CC[C@H]1c1cccc2ccccc12 4475082 BYUCSFWXCMTYOI-PABFRNLHSA-N 317.182 4.497 0 50 DIAA in-vivo C[C@]12CCc3ccccc3[C@@]1(C)N(Cc1ccccc1)C(=O)O2 4654056 JLRBDLSMFZOAJI-VQTJNVASSA-N 307.393 4.259 0 50 DIAA COc1ccc(CNCc2cccc3ccccc23)cc1OC 4952831 ROSQESCSIPYTGY-UHFFFAOYSA-N 307.393 4.147 0 50 DIAA C[C@@H](NC(=O)c1cc2c(s1)CCCCCC2)c1ccncc1 7184623 UUTUKLVEVXYMHC-CYBMUJFWSA-N 314.454 4.293 0 50 DIAA CC(C)CC(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1 9259112 CDBWZNVUKLOYHA-UHFFFAOYSA-N 314.360 4.063 0 50 DIAA COc1cc(CNC(C)C)ccc1OCc1ccc(Cl)cc1 10435812 IKIVXTFUNTZBAH-UHFFFAOYSA-N 319.832 4.426 0 50 DIAA C[C@H]1CCC[C@@H](C)N1Cc1nc(Cc2ccccc2Cl)no1 12315786 NVSZLKCQPCNLJZ-BETUJISGSA-N 319.836 4.077 0 50 DIAA Brc1csc(CN2CCc3ccccc3C2)c1 19537552 KAABBGCMZRLVRB-UHFFFAOYSA-N 308.244 4.069 0 50 DIAA O=C1C[C@H](c2ccccc2)Cc2nc(Nc3ccccc3)ncc21 20101845 JBICVQRAHFVJBS-OAHLLOKOSA-N 315.376 4.133 0 50 DIAA Fc1cc(F)cc(CCN2CCCC[C@H]2c2ccccn2)c1 20598095 GFGOBANQJINKTG-SFHVURJKSA-N 302.368 4.130 0 50 DIAA Oc1cc(-c2ccccc2)nc2cc(-c3ccc(Cl)cc3)nn12 100574116 BMMJYASRPSXIDJ-UHFFFAOYSA-N 321.767 4.422 0 50 DIAA Cc1ccc(-c2nn3c(O)cc(-c4ccccc4)nc3c2C)cc1 100631546 GDDNTHSLTFHGGI-UHFFFAOYSA-N 315.376 4.386 0 50 DIAA Cc1csc(CSc2nnc(-c3ccccc3Cl)o2)n1 173333031 XJGDCCBOBGYHIW-UHFFFAOYSA-N 323.830 4.447 0 50 DIAA CCCCc1nc(Cl)c(CN2CCC[C@H]2c2cc(C)no2)[nH]1 215523387 XTKWJLQRIVQEGI-ZDUSSCGKSA-N 322.840 4.039 0 50 DIAA CCCCCCOc1ccc(-c2cc(O)ncn2)c(F)c1F 426465433 JTADEQMKFAYCFH-UHFFFAOYSA-N 308.328 4.087 0 50 DIAA Cc1nn(C)c(C)c1OCCCOc1cccc2ccccc12 466304215 BRIMKZIWEALDKQ-UHFFFAOYSA-N 310.397 4.038 0 50 DIAA COc1ccc2[nH]c(CN(C)Cc3ccsc3)c(C)c2c1 670439146 AVHLFIGIOMMKQN-UHFFFAOYSA-N 300.427 4.178 0 50 DIAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(-c2ccccc2)cc1 670449489 SMTMNRYAUJGRSJ-PMOLBWCYSA-N 321.420 4.136 0 50 DIAA Cc1n[nH]c(C)c1[C@H]1CCCN1Cc1cnc(-c2ccccc2)o1 930127573 UWTXQZLLJUUTGF-QGZVFWFLSA-N 322.412 4.019 0 50 DIAA Cc1c(-c2cnc([C@@H]3CCCNC3)nc2)ccc2ccccc12 2325777795 GFVJPOIKNLFNFC-MRXNPFEDSA-N 303.409 4.072 0 50 DIAA CCOc1ccccc1NC(=O)COc1ccc(C(C)C)cc1 128715 VBUJTSIAQWCKCT-UHFFFAOYSA-N 313.397 4.226 0 50 DIAA O=C(Nc1ccc2c(c1)C(=O)OC2)Nc1cccc2ccccc12 197141 KEWRZZASCVMIEP-UHFFFAOYSA-N 318.332 4.154 0 50 DIAA Fc1ccccc1-c1nc(NC[C@H]2CCCO2)c2ccccc2n1 269139 AHDGGVHLFYUQKT-CYBMUJFWSA-N 323.371 4.027 0 50 DIAA CCCn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21 448012 HLHBUYSGKVXMOP-UHFFFAOYSA-N 313.788 4.352 0 50 DIAA COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C)c1C 2747224 YQVKXXRMOPSFKZ-UHFFFAOYSA-N 323.801 4.057 0 50 DIAA CCc1ccc(CCC(=O)Nc2ccc(Br)cc2)o1 2861259 HOHXKANRNGMGBN-UHFFFAOYSA-N 322.202 4.176 0 50 DIAA CCOC(=O)c1c(C)n(CCc2ccccc2)c2ccc(O)cc12 4123757 JMSWIOFHOLHGIL-UHFFFAOYSA-N 323.392 4.075 0 50 DIAA Cc1cc(C)c(C2=C(C#N)C(N)=C(C#N)C3=CCCC[C@@H]32)c(C)c1 4638069 FTCUOIIURVULJA-INIZCTEOSA-N 315.420 4.366 0 50 DIAA c1ccc(CN2CCN(Cc3ccccc3)C2c2ccco2)cc1 19300111 ZRIPMKIKIZGQLM-UHFFFAOYSA-N 318.420 4.296 0 50 DIAA CCc1cc([C@@H]2CCCN2C(=O)Nc2cc(C)ccc2C)on1 64985022 XJOMLSQKVQRKSU-INIZCTEOSA-N 313.401 4.223 0 50 DIAA Cc1c(-c2ccccc2)ncn1Cc1c[nH]nc1-c1ccccc1 67805223 CXPWHBLGACHFEK-UHFFFAOYSA-N 314.392 4.297 0 50 DIAA O=C(O)c1ccc2c(ccn2Cc2c(F)cccc2Cl)c1 111288092 RPOZKZMKURYAME-UHFFFAOYSA-N 303.720 4.180 0 50 DIAA Cc1nc(-c2cc([C@H](C)N[C@@H]3CCCC[C@@H]3O)cs2)cs1 165259188 HHYOALFLDJVXJW-ZBINZKHDSA-N 322.499 4.134 0 50 DIAA COC(=O)c1ccc([C@H](C)SC2=Nc3ccccc3C2)o1 170631390 VQJNXULBRFUIET-JTQLQIEISA-N 301.367 4.147 0 50 DIAA CCN(Cc1ccc2cn[nH]c2c1)[C@H](C)c1cccc(OC)c1 179469958 BBZKLZJKVXPACC-CQSZACIVSA-N 309.413 4.155 0 50 DIAA CCO[C@@H]1C[C@H](N[C@H](c2ccc(F)cn2)C(C)C)C12CCCC2 230229435 NIKGFOWOLQIATJ-KSZLIROESA-N 320.452 4.245 0 50 DIAA Oc1nc([C@@H](F)c2ccc(Cl)cc2)nc2cc(F)ccc12 253535196 XUENEPHQCHDMKM-ZDUSSCGKSA-N 306.699 4.187 0 50 DIAA Cc1oc(C(C)C)cc1C(=O)Nc1cnn([C@@H](C)C2CC2)c1 671801300 BCEQMSPRSNOKJD-NSHDSACASA-N 301.390 4.131 0 50 DIAA O=C(c1c(Cl)ccc(F)c1F)N1CC[C@H](c2ccccc2)C1 1875336898 OVDOVCRHSSNVAH-LBPRGKRZSA-N 321.754 4.248 0 50 DIAA Brc1ccc2oc(/C=C/c3cnccn3)cc2c1 2325855544 FOEKLMISZGFSPL-NSCUHMNNSA-N 301.143 4.156 0 50 DIAA Cc1ccc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1 2219622 RCKSTRVCFRYDFV-UHFFFAOYSA-N 312.800 4.102 0 50 DIAA biogenic Cc1ccc2c(Br)cn(C(=O)OC(C)(C)C)c2c1 2563798 AJHGZFDQDXXFHX-UHFFFAOYSA-N 310.191 4.495 0 50 DIAA CC(C)(C)C(=O)C[C@@](O)(c1ccccc1)C(Cl)(Cl)Cl 4956533 SRDCPJLVCFHEGE-CYBMUJFWSA-N 323.647 4.250 0 50 DIAA Cc1ccc(-c2nc(CNC(=O)c3cccs3)cs2)cc1 6699324 QQQUWTSMXINOJW-UHFFFAOYSA-N 314.435 4.110 0 50 DIAA Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C13CC4CC(CC(C4)C1)C3)N2 8549570 YXLPOIUTTBUQBU-NJVMCNKBSA-N 321.415 4.398 0 50 DIAA C[C@@H](NC(=O)Nc1cccc(Cl)c1Cl)c1ccccn1 13331893 CZWFSJQVJBQZNA-SECBINFHSA-N 310.184 4.271 0 50 DIAA CCc1ccc([C@@H](C)NC(=S)Nc2cccc(OC)c2)cc1 13931010 PBPZYAJWZRYVCZ-CYBMUJFWSA-N 314.454 4.305 0 50 DIAA COc1ccc(CN(C)C(=O)Nc2ccc(Cl)cc2)cc1 18176592 BFYRDOLJSMXRRJ-UHFFFAOYSA-N 304.777 4.013 0 50 DIAA COCCn1ccc(-c2cccc(-c3cccc(C(C)=O)c3)c2)n1 20996055 UZBHPTQIIMOYTF-UHFFFAOYSA-N 320.392 4.066 0 50 DIAA Cc1ccc([C@@H](C)Cc2cn(Cc3cc4ccccc4[nH]3)nn2)o1 82156814 YQADWKZXNBUZNL-ZDUSSCGKSA-N 320.396 4.055 0 50 DIAA CO[C@@H](C)c1nsc(Oc2ccc(-c3ccccc3)nc2)n1 225750951 SWKBLWRRCHXKRD-NSHDSACASA-N 313.382 4.100 0 50 DIAA Cc1ncc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)c(C(C)C)n1 252569095 VYXRFMLOUXQLCG-RDJZCZTQSA-N 315.461 4.093 0 50 DIAA CCc1sc(C(=O)Nc2cnc3c(c2)CCCC3)cc1C 622501904 AHXDQRLYVGIBDW-UHFFFAOYSA-N 300.427 4.145 0 50 DIAA C[C@H]1C[C@H](C)CC[C@H]1NC(=O)NC1CCC(C2CCC2)CC1 1311992411 XHJKHRMJNUTHMK-AWYCJPSDSA-N 306.494 4.469 0 50 DIAA CCOC(=O)c1cnc2ccccc2c1NCc1ccccc1 98412 OTYXKLPCUMOSQL-UHFFFAOYSA-N 306.365 4.024 0 50 DIAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cccnc1 309113 JVRQTQKLUNNNIC-UHFFFAOYSA-N 300.667 4.006 0 50 DIAA CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C)c1C 437405 DMQIERNYQKWQIL-UHFFFAOYSA-N 317.410 4.102 0 50 DIAA COC(=O)c1c(C)n(CCC2=CCCCC2)c2ccc(O)cc12 2876217 GRNPRXKOEBCGDS-UHFFFAOYSA-N 313.397 4.332 0 50 DIAA CCOc1cc(CN[C@@H]2CCCc3ccccc32)ccc1OC 4685528 VQHOXKUFLKWHPH-GOSISDBHSA-N 311.425 4.261 0 50 DIAA Fc1ccc(COc2ccccc2CNCc2ccncc2)cc1 4747918 IGEXJNMXYNLBFU-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA COC(=O)c1ccc(OC(=O)Nc2cc(Cl)ccc2C)cc1 4771242 UEIVWVVWIJGWCI-UHFFFAOYSA-N 319.744 4.046 0 50 DIAA O=C(NC1CCCCC1)c1cc2cc(Br)ccc2o1 4867567 QEVZUTQSBIFVEH-UHFFFAOYSA-N 322.202 4.258 0 50 DIAA O=C(O[C@@H](CCN1CCCCC1)c1ccccc1)c1ccccc1 8642423 QQSUYISWMCTZMC-FQEVSTJZSA-N 323.436 4.461 0 50 DIAA CCOC(=O)/C=C(\Nc1ccc(Cl)cc1)c1ccccc1 34500089 WLNXDNXNELJZNO-VBKFSLOCSA-N 301.773 4.356 0 50 DIAA O=C(NC[C@H]1CCCCO1)N(c1ccccc1)c1ccccc1 71769486 DGAOCLHNFCVDKC-GOSISDBHSA-N 310.397 4.103 0 50 DIAA CN(C/C=C/c1ccc(F)cc1)Cc1cc(-c2cccnc2)no1 77302364 QLRGZSDDAZUXBZ-ONEGZZNKSA-N 323.371 4.021 0 50 DIAA Clc1ccc(CO[C@H](Cn2ccnc2)c2ccccc2)cc1 95918118 HHXMNSHRQAAZSE-GOSISDBHSA-N 312.800 4.495 0 50 DIAA CCCC[C@H](Nc1nccc(-c2ccccn2)n1)c1cccnc1 97527939 JIBMVAOWQFJUOZ-INIZCTEOSA-N 319.412 4.277 0 50 DIAA Cc1ccsc1[C@H](CO)NCc1c(Cl)oc2ccccc12 677750201 UNNGVMQZFSSQHG-ZDUSSCGKSA-N 321.829 4.279 0 50 DIAA COc1ccc(Cl)cc1-c1ccc([C@H](C)NC(C)=O)cc1 952976097 DRGBRKLBMGTLBA-NSHDSACASA-N 303.789 4.213 0 50 DIAA Cc1ncc(CN2CCCC[C@@H]2c2ncc(-c3ccccc3)[nH]2)o1 1351365015 WSZPWRUFXFJXPM-GOSISDBHSA-N 322.412 4.100 0 50 DIAA Oc1cccc2oc(SCc3cc(-c4ccccc4)no3)nc12 1875336031 QLAAWWYFWFSLBZ-UHFFFAOYSA-N 324.361 4.481 0 50 DIAA O=C(c1cccc(-c2ccccc2)n1)N1CCC[C@H]1C1CCC1 2325875502 UOTMGJPZVLXBFL-IBGZPJMESA-N 306.409 4.153 0 50 DIAA Cn1nc(C(F)(F)F)c(C=O)c1Sc1ccc(Cl)cc1 168243 AHCCPDLFTYDMKN-UHFFFAOYSA-N 320.723 4.056 0 50 DIAA COc1ccc(-c2c3c(nn2-c2ccccc2)CCCC3=O)cc1 202367 ABBJFGLKAXQNLV-UHFFFAOYSA-N 318.376 4.067 0 50 DIAA COc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)c(C)c1 374554 AWZQXYQFOSWMGP-JKSUJKDBSA-N 315.800 4.399 0 50 DIAA CCCc1cc(=O)oc2cc(OCc3cccc(OC)c3)ccc12 457424 DFPSMDUGIIGOGD-UHFFFAOYSA-N 324.376 4.333 0 50 DIAA biogenic COc1ccc(C(=O)N[C@H](C)c2ccc3ccccc3c2)cc1 620678 INKMGXZSSKJYGP-CQSZACIVSA-N 305.377 4.339 0 50 DIAA Cc1cc(OCC(=O)Nc2cccc(F)c2)cc(C)c1Cl 2950995 KBVOIWXWDIXAHJ-UHFFFAOYSA-N 307.752 4.113 0 50 DIAA COc1ccc(CN[C@@H](C)c2ccccc2)cc1Br 4657675 HBXXHQIKNJWXCA-LBPRGKRZSA-N 320.230 4.309 0 50 DIAA CNc1cc(C(C)(C)C)nc2c(-c3ccc(F)cc3)c(C)nn12 21799268 FRSLPSJLCDVLET-UHFFFAOYSA-N 312.392 4.183 0 50 DIAA Cc1csc(N2CCC[C@@H](c3nc4c(C)cccc4[nH]3)C2)n1 77454974 OZLRNOLWTYCNFN-CYBMUJFWSA-N 312.442 4.020 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N1CCCC[C@@H]2CCCC[C@H]21 241815966 SEMXACLYFAMZHN-JKSUJKDBSA-N 318.461 4.366 0 50 DIAA O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCCCCC1 263476659 ZJBISVFDRRXHSQ-UHFFFAOYSA-N 323.392 4.068 0 50 DIAA CC(C)N(C(=O)c1ccccc1-c1ccc2nc[nH]c2c1)C(C)C 534591686 YBYYMKDMHMWFTP-UHFFFAOYSA-N 321.424 4.489 0 50 DIAA O=C(c1ccccc1-c1ccccc1)N1CCO[C@H]2CCCC[C@@H]21 1565509187 UIAPZUPWRRPVMP-PMACEKPBSA-N 321.420 4.137 0 50 DIAA Cc1ccc([C@@H](C)Nc2cc(C(=O)N3CCCC3)ccn2)c(C)c1 1704277911 OGNKIQBFSUJXMR-MRXNPFEDSA-N 323.440 4.108 0 50 DIAA O=C1C[C@@H](c2ccc(-c3ccnc4ccc(Cl)cc34)cc2)CN1 1875247303 ZBIJKUZAKWEAOE-CQSZACIVSA-N 322.795 4.159 0 50 DIAA C=CC(=O)N(Cc1ccc(C2CCC2)cc1)[C@@H]1CCO[C@@H](C)C1 1875382193 UFHHSSTZMMYKDR-HNAYVOBHSA-N 313.441 4.036 0 50 DIAA Clc1ccc([C@H]2C[C@@H](c3ccccc3)n3ncnc3N2)cc1 205859 PYZUEWQLYBBSCE-CVEARBPZSA-N 310.788 4.078 0 50 DIAA O=C1O[C@@](Nc2ccccc2)(c2ccccc2)c2ccccc21 276292 QPDLGVOQDRRBLW-FQEVSTJZSA-N 301.345 4.170 0 50 DIAA O=C(CCNc1cccc(Br)c1)c1cccs1 446209 XGRRJKITUOWKNL-UHFFFAOYSA-N 310.216 4.196 0 50 DIAA COc1ccccc1NC(=O)CSCc1ccccc1Cl 460219 MQLMVXQFNCAFPM-UHFFFAOYSA-N 321.829 4.221 0 50 DIAA COc1ccccc1OCCCOc1c(C)cc(C)cc1C 2904420 IAURSFUOJYGEAK-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA CCCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1O 5850208 OAAKSYZSODQGDE-UHFFFAOYSA-N 315.394 4.273 0 50 DIAA biogenic O=C1C[C@H](c2cccs2)Cc2nc(Nc3ccccc3)ncc21 9969153 XOVDNMHYUWXTPH-GFCCVEGCSA-N 321.405 4.194 0 50 DIAA C[C@@H]1[C@@H]2CCCN2CCN1Cc1cccc(Oc2ccccc2)c1 22078284 LNEOUCDXRBFVTR-UTKZUKDTSA-N 322.452 4.147 0 50 DIAA Clc1ncnc(Cl)c1-c1ccc(Br)cc1 71257411 WEEFLZORZXLIJE-UHFFFAOYSA-N 303.974 4.213 0 50 DIAA O=C(Nc1ccc(O)cc1F)c1cc2c(ccc3ccccc32)[nH]1 124640785 CIHLXJCBRDKTPD-UHFFFAOYSA-N 320.323 4.418 0 50 DIAA C[C@H]1CSC(S[C@@H](C)c2noc(-c3ccccc3)n2)=N1 170615498 PWZSZEQQVAXZIW-UWVGGRQHSA-N 305.428 4.022 0 50 DIAA Cc1cc(N2CCC[C@@H]2c2cccc(N(C)C)c2)nc(C2CC2)n1 170630515 QLVUUNJJNJMKMK-GOSISDBHSA-N 322.456 4.070 0 50 DIAA Cc1nc2ccccc2nc1NC[C@@H]1CCCO[C@@H]1C(C)(C)C 170631084 SBMSLOVVLUKWBL-YOEHRIQHSA-N 313.445 4.191 0 50 DIAA Fc1cccc(C[C@@H](NCc2ccon2)c2cccc(F)c2)c1 178261992 OSAJUUSPRSXBNS-GOSISDBHSA-N 314.335 4.026 0 50 DIAA c1ccc2cc([C@@H]3C[C@H]3c3nc(Cc4ccon4)no3)ccc2c1 225595308 XRLVZVFBRFYTPU-DLBZAZTESA-N 317.348 4.073 0 50 DIAA CO[C@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)C[C@@H](O)C[C@@H]32)C1 257357550 OUMKTFKBXXEGOM-ZYRLFZHTSA-N 304.474 4.325 0 50 DIAA Cc1cccc(C(=O)Nc2c[nH]nc2-c2ccccc2F)c1C 468025171 FRKOLCDXXZPNQJ-UHFFFAOYSA-N 309.344 4.085 0 50 DIAA Cc1csc([C@H]2CCN(Cc3cc4c(C)cccc4[nH]3)C2)n1 877813427 GCNZFXDQGUCHPJ-AWEZNQCLSA-N 311.454 4.231 0 50 DIAA O=C(NCCC1CCC1)c1cc(C2CC2)nc2ccc(F)cc12 1625354545 FCEFEHJDMLPYQX-UHFFFAOYSA-N 312.388 4.171 0 50 DIAA Oc1nc2ccc(-c3ccc(-c4ccccc4)cc3F)nc2[nH]1 1875360741 IEOFJSLGGVYOHG-UHFFFAOYSA-N 305.312 4.137 0 50 DIAA C[C@H](C(=O)OCCCc1cncs1)c1cc2ccccc2o1 2325755785 AZGUKVICDBBTNG-LBPRGKRZSA-N 315.394 4.169 0 50 DIAA Cc1ccc(C)c([C@H](O)CN2CCC[C@@H]2c2ccccc2F)c1 2325828900 UVVFNWWSGWRWJD-WOJBJXKFSA-N 313.416 4.313 0 50 DIAA COc1cccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c1 37675 BQVIHHJCRSSPKT-LLVKDONJSA-N 321.829 4.468 0 50 DIAA O=C(c1ccccc1)c1cccc(NC(=O)C2CCCCC2)c1 78593 XRVKLDLFUWAQJZ-UHFFFAOYSA-N 307.393 4.436 0 50 DIAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 112646 WYENSOXGXSFVCY-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA Cc1cc(OCC(=O)N[C@H]2CCCC[C@H]2C)cc(C)c1Cl 141680 HLGHUBBOHLDEMI-ABAIWWIYSA-N 309.837 4.031 0 50 DIAA COc1ccc(OC)c(NC(=O)Nc2c(C)cccc2Cl)c1 398184 LZWJNWOIUQRAFA-UHFFFAOYSA-N 320.776 4.310 0 50 DIAA O=C(NC1(Cc2ccc(O)cc2)CCCCC1)c1ccccc1 447825 AEYFGSMMGCJTDE-UHFFFAOYSA-N 309.409 4.068 0 50 DIAA CC(C)Oc1ccc(NC(=O)CCCOc2ccccc2)cc1 1775687 ORDDEHBLIMTULP-UHFFFAOYSA-N 313.397 4.272 0 50 DIAA COc1cccc(OCCOc2cccc3ccc(C)nc23)c1 2825483 FEEIKSMKDKDIQR-UHFFFAOYSA-N 309.365 4.010 0 50 DIAA O=C(N[C@H](c1ccccc1)c1cccc(Cl)c1)C(F)(F)F 4996931 ILQAUYGYJVFPHM-CYBMUJFWSA-N 313.706 4.108 0 50 DIAA Cc1ccc(C(=O)N2CCC[C@H](Nc3ccc(C)c(C)c3)C2)cc1 12076105 SWEKLJNHKIOOAK-FQEVSTJZSA-N 322.452 4.329 0 50 DIAA CC/C=C\CCc1c(-c2ccccc2)ncn1C[C@@H]1CCN(C)C1 65396845 RZLJEPYFGUSSIL-PYTPGESOSA-N 323.484 4.401 0 50 DIAA CS[C@H](C)Cc1c(-c2ccccc2)ncn1Cc1ccccn1 65536700 VIKMDQFRKVJGPO-OAHLLOKOSA-N 323.465 4.287 0 50 DIAA CCc1ccc([C@H]2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1 101030629 ZYJHPAGANYPDCP-LJQANCHMSA-N 316.408 4.205 0 50 DIAA CCc1ccc(/C=C(/Cc2ccccc2)c2nccc(=O)[nH]2)cc1 170610379 QHNCHBRDBPTQCX-CYVLTUHYSA-N 316.404 4.116 0 50 DIAA CCCC[C@@H](c1cccnc1)N(C)Cc1cncn1C(C)C 244884319 YJWRRLXYQOMXAX-SFHVURJKSA-N 300.450 4.222 0 50 DIAA CCOc1cccc(=NC2CCCCC2)c2c(C)n(C)c(C)c12 253961175 MAQYEVIWTIHJKN-UHFFFAOYSA-N 312.457 4.427 0 50 DIAA CCCSc1ncc(C(F)(F)F)cc1Br 261493696 HGIHYFZKHTVEPF-UHFFFAOYSA-N 300.143 4.365 0 50 DIAA CC(=O)c1cc(C(F)(F)F)c(Cl)cc1Br 263622928 CEIMLNSDUMYQPS-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cc1cc2c(N3CCC[C@@H]3c3ccc(Cl)cc3)nccn2n1 302336566 VPIZPGAPGUKOMO-OAHLLOKOSA-N 312.804 4.033 0 50 DIAA CC[C@H](NC[C@@H](O)c1ccccc1F)c1ccc(Cl)cc1 914573179 JAFZRKZFIZUMCX-DLBZAZTESA-N 307.796 4.253 0 50 DIAA c1ccc(C2=N[C@H](c3ccccc3)[N@@]3C[C@]23c2ccccc2)cc1 1857795338 WBGPXLGRLVZYHL-WPFOTENUSA-N 310.400 4.399 0 50 DIAA Cc1cnsc1NC(=O)N[C@H](C)c1oc2ccccc2c1C 2325790197 YZRHBMVWIAXOHQ-LLVKDONJSA-N 315.398 4.389 0 50 DIAA Cc1cc2ccccc2c(N[C@@H]2Cc3ccccc3N(C)C2)n1 2325826832 NPSGGLNSQSDDMU-QGZVFWFLSA-N 303.409 4.016 0 50 DIAA O=C(c1ccccc1Cl)N1CCC(Cc2ccccc2)CC1 9079 RBCUCXILXJXLTB-UHFFFAOYSA-N 313.828 4.435 0 50 DIAA in-vitro O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 190611 HMIZBFXFFBXNEB-DHZHZOJOSA-N 324.767 4.291 0 50 DIAA COc1ccc([C@@H]2S[C@@H](C)C(=O)N2c2ccc(C)cc2)cc1 255909 IHMXFFJUMJWKHB-UGSOOPFHSA-N 313.422 4.171 0 50 DIAA CC(=O)Nc1cccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c1 293655 FEFVJSGPAKUFGK-FMIVXFBMSA-N 322.408 4.420 0 50 DIAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccs2)c1 467473 UQVNSVJWJSRCAM-UHFFFAOYSA-N 322.817 4.392 0 50 DIAA COc1ccc(CCC(=O)Nc2cc(Cl)ccc2C)cc1 473383 RPCMNQHQSTXYOJ-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccnc1Cl 4165133 DTDUKGAURGEDTH-UHFFFAOYSA-N 304.821 4.280 0 50 DIAA Cc1ccc(SCCCCn2cnc3ccccc3c2=O)cc1 4842661 ZZCQASOSIFGTKV-UHFFFAOYSA-N 324.449 4.277 0 50 DIAA Fc1ccc(-c2noc(COc3ccc(Cl)cc3)n2)cc1 6703305 FQVHMFIRRHSYAK-UHFFFAOYSA-N 304.708 4.108 0 50 DIAA Cc1c(O)cccc1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1 77408356 CWVVWBLJVNKKLV-QGZVFWFLSA-N 313.372 4.207 0 50 DIAA CC(=O)c1cc(Br)cc(C(F)(F)F)c1Cl 263624810 ULDONXNHYJSPKZ-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CCCN1CCC[C@@H](Nc2ccc3cc(Cl)ccc3n2)C1 1529155620 WNXPYQWMCVHGNZ-OAHLLOKOSA-N 303.837 4.175 0 50 DIAA CC[C@@H](C)CN(C)C(=O)c1cc(-c2ccccc2Cl)no1 1875332415 QZGUEXLRSUAJRO-LLVKDONJSA-N 306.793 4.113 0 50 DIAA COc1cc2ccccc2cc1C(=O)N[C@@H](C)Cc1ccccc1 91811 OHYWKROXXGTIQQ-HNNXBMFYSA-N 319.404 4.209 0 50 DIAA CCOc1ccccc1C(=O)Nc1ccccc1Br 258928 FGJWGVOURMNVFL-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA Cc1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 332936 BTKIIJJIUPGCFJ-UHFFFAOYSA-N 306.148 4.102 0 50 DIAA CC[C@H](C(=O)Nc1cc(Cl)ccc1OC)c1ccccc1 477539 HWGFUVWMPVGKQP-AWEZNQCLSA-N 303.789 4.481 0 50 DIAA Cc1cccc(-c2noc(-c3ccccc3Br)n2)c1 530772 KQKBPPZROULMPQ-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA Cc1ccccc1OCc1nc(Cc2ccc(Cl)cc2)no1 4191848 WEYBKDRLIYVVOD-UHFFFAOYSA-N 314.772 4.201 0 50 DIAA N=c1oc2ccccc2cc1C(=O)Nc1cccc2ccccc12 5669684 AQSJUHLOMABNTG-UHFFFAOYSA-N 314.344 4.318 0 50 DIAA O=c1c(-c2ccc(Cl)cc2Cl)coc2cc(O)ccc12 5731224 QMSGNLMBWFRALO-UHFFFAOYSA-N 307.132 4.472 0 50 DIAA Cc1ccc(NC(=O)N[C@H](C)CCc2ccccc2)cc1F 13320199 MWJQUJARDRLHGT-CQSZACIVSA-N 300.377 4.277 0 50 DIAA CC[C@@H](c1nc(Cc2ccccc2Cl)no1)N(CC)CC 170606727 QDXCDWOIQJJAMG-AWEZNQCLSA-N 307.825 4.107 0 50 DIAA O=C(C[C@@H]1CCc2ccccc21)Nc1ccnn1C1CCCC1 734387889 AKKHPSWDTYCIGW-HNNXBMFYSA-N 309.413 4.057 0 50 DIAA COc1ccc(C(=O)Nc2cc(-c3ccc(C)o3)ccc2C)o1 1128628543 BWIHLWTVGSDAAQ-UHFFFAOYSA-N 311.337 4.417 0 50 DIAA COc1cnccc1[C@@H](C)Nc1ccc2c(cnn2C(C)C)c1 1875285078 BYPXWIGPNRCHIL-CYBMUJFWSA-N 310.401 4.194 0 50 DIAA Cc1ccc2oc(C(=O)Nc3ccc(O)c(C(C)(C)C)c3)cc2n1 1875360911 LXVHVPNLDUROGY-UHFFFAOYSA-N 324.380 4.392 0 50 DIAA Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(C)c1 306766 NTONURKZJLUFAV-UHFFFAOYSA-N 304.846 4.443 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 317745 OULLHLOZICUTEI-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1Cl 396198 RHTCHOYOBCDIGJ-UHFFFAOYSA-N 309.196 4.358 0 50 DIAA CCOc1ccc([C@@H](C)NC(=O)c2ccccc2Cl)cc1 451292 VTUQTZAAIQANEA-GFCCVEGCSA-N 303.789 4.230 0 50 DIAA CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 469567 XRLDCUNDEJTECD-UHFFFAOYSA-N 316.788 4.187 0 50 DIAA COc1cc(Cl)c(C)cc1NC(=O)Cc1ccc(C)cc1 471511 NUDIDSNUIRXFCE-UHFFFAOYSA-N 303.789 4.147 0 50 DIAA O=C(c1ccccc1F)c1ncc(C(F)(F)F)cc1Cl 1400484 DBLGSYHIOMQRHG-UHFFFAOYSA-N 303.642 4.124 0 50 DIAA CC[C@H](NC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccc(C)cc1 2103129 YNILJFXCHPMPJX-GXTWGEPZSA-N 300.229 4.146 0 50 DIAA c1ccc(CCN(Cc2ccccc2)Cc2ccncc2)cc1 2498617 NVHQHMXKVSBHNF-UHFFFAOYSA-N 302.421 4.327 0 50 DIAA CCCN(CCO)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4987268 ZHAVGQDWOJUXKJ-UHFFFAOYSA-N 321.505 4.192 0 50 DIAA O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 5675828 WNSWJNDGYALZPM-UHFFFAOYSA-N 316.719 4.030 0 50 DIAA Cc1ccc(Nc2ncc3c(n2)C[C@@H](c2ccco2)CC3=O)cc1 10156605 GHSVKPILAUORHO-CYBMUJFWSA-N 319.364 4.034 0 50 DIAA CC(C)=CCN(C)C[C@H]1CCCN(CCc2ccccc2C)C1 11934222 HHWFRDNICCRSEG-HXUWFJFHSA-N 314.517 4.148 0 50 DIAA C[C@@H]1CN(Cc2cccc3ncccc23)Cc2ccccc2O1 12165909 VLGOHBXCVHIQNX-OAHLLOKOSA-N 304.393 4.018 0 50 DIAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1 144819600 IQCPUPDYBUPHRL-UHFFFAOYSA-N 306.152 4.122 0 50 DIAA in-vitro Fc1ccc2oc(CN3CC=C(c4cccs4)CC3)nc2c1 151569974 PAHJNSMQQORCDS-UHFFFAOYSA-N 314.385 4.318 0 50 DIAA CCc1c(-c2csc([C@@H]3CCCCN3)n2)[nH]c(C)c1C(C)=O 630381776 WRCWGRKDKHUUPE-ZDUSSCGKSA-N 317.458 4.026 0 50 DIAA C[C@@H]1CN(C2CC2)CCN1Cc1ccccc1-c1ccccc1 2356143454 ILLIJCKVRYNXJH-QGZVFWFLSA-N 306.453 4.022 0 50 DIAA C[C@H]1C[C@H](C)CN(c2ncnc3sc4c(c23)CCCC4)C1 305876 KSXNVEUDTLBOKI-RYUDHWBXSA-N 301.459 4.052 0 50 DIAA Cc1ccccc1-c1cc(C(=O)NC(C)C)c2ccccc2n1 433809 OQTHVYKTUKSJAV-UHFFFAOYSA-N 304.393 4.348 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc2c(c1)OCO2 452410 OKAFGXLNZGSPJP-QPJJXVBHSA-N 315.756 4.029 0 50 DIAA CCCNc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12 2419394 ZBJZNGKJZRAVIE-UHFFFAOYSA-N 314.820 4.488 0 50 DIAA Brc1cccc(OCCCN2CCCCCC2)c1 2838979 YHUXMSLWZYFUGT-UHFFFAOYSA-N 312.251 4.094 0 50 DIAA COc1ccc(Cl)cc1NC(=O)c1ccccc1SC 2875833 DXVVBDCENURNTO-UHFFFAOYSA-N 307.802 4.323 0 50 DIAA CCCCCC(=O)Nc1cccc(-c2csc(NC)n2)c1 6782957 AZKUFSUJWOYBQN-UHFFFAOYSA-N 303.431 4.371 0 50 DIAA O=C(O)c1ccc(-c2ccccc2OC(F)(F)F)cc1F 21950559 OUQIQTSFCNUHCQ-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro CCCc1cc(C(N)=O)cc(CCC)c1OCc1ccccc1 33640226 VNVZKYVYFIBUHW-UHFFFAOYSA-N 311.425 4.270 0 50 DIAA CC[C@@H](C)Oc1cccc(N[C@H](c2cccnc2)c2ncc[nH]2)c1 280239263 VXVTVKPWBKVZPU-RDTXWAMCSA-N 322.412 4.184 0 50 DIAA CCC(=O)c1cccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)c1 426383113 JFHOMXQMGWGVQE-MRXNPFEDSA-N 323.436 4.340 0 50 DIAA CCCO[C@H]1CCCN(Cc2cc(C(F)(F)F)ccc2C)C1 1529126083 WTLCWWOXIQHMGM-INIZCTEOSA-N 315.379 4.405 0 50 DIAA CC(C)n1cc(NC(=O)[C@@H](c2ccccc2)C2CCCC2)cn1 1529158725 JPIJAANCVKWOIN-SFHVURJKSA-N 311.429 4.377 0 50 DIAA CN(CC[C@@H]1CCCCO1)Cc1cc(C(F)(F)F)ccc1F 1529186304 BMOWLNCQKAUVBK-AWEZNQCLSA-N 319.342 4.236 0 50 DIAA Cc1ccc(-c2ccccc2)cc1C(=O)NCC[C@H]1CC[C@@H](C)O1 1875341744 FUICEGFTQFBUDV-VQIMIIECSA-N 323.436 4.349 0 50 DIAA COc1c(C)cc(Nc2ccc(-c3nnc(C)o3)cc2)cc1C 2356141205 XZLZBVAOIQQUNR-UHFFFAOYSA-N 309.369 4.414 0 50 DIAA COc1ccc(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1 42011 SDANUTMYSINJJL-YPMHNXCESA-N 314.212 4.225 0 50 DIAA Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1 68945 AKOMAFLDWSTODF-UHFFFAOYSA-N 308.406 4.049 0 50 DIAA CCN(C(=O)c1cc(Cl)ccc1OC)c1ccccc1C 373362 LKJNOFRKPYESSB-UHFFFAOYSA-N 303.789 4.324 0 50 DIAA COc1cccc2c1N(C(C)=O)[C@@H]1C[C@H](C)CC[C@@H]1C2(C)C 5028704 XBYIWEVXNSASAT-IVMMDQJWSA-N 301.430 4.144 0 50 DIAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(C)C)C2 14976020 NVKXPUWJUPMEMC-UHFFFAOYSA-N 317.454 4.335 0 50 DIAA C[C@@H](O)Cn1ccc(-c2cccc(-c3ccc4occc4c3)c2)n1 19227274 VZGPVKXSSWDFOG-CQSZACIVSA-N 318.376 4.344 0 50 DIAA Cc1cccnc1[C@@H](Nc1nccc(C2CCCC2)n1)C1CC1 71754507 RKEBSHSYGNVEOE-SFHVURJKSA-N 308.429 4.401 0 50 DIAA Cc1ccc2c(C)c(C(=O)N(C)[C@@H](C)c3cncs3)oc2c1 91626067 VOBIFKOOFAFURS-LBPRGKRZSA-N 314.410 4.339 0 50 DIAA O=C(c1ccc2ncsc2c1)N1CCCC[C@H]1c1cccnc1 97570745 YXISONAJVNXZJN-INIZCTEOSA-N 323.421 4.059 0 50 DIAA CNc1ccc(OCCCCOc2ccc(NC)cc2)cc1 252488625 IVTAXHFKYAXADN-UHFFFAOYSA-N 300.402 4.008 0 50 DIAA C[C@]12CCN(C(=O)c3csc4ccccc34)C[C@@H]1C2(F)F 292962705 WBESUHHTPLLNGH-ZFWWWQNUSA-N 307.365 4.019 0 50 DIAA Cc1cc(NC(=O)[C@H](C)c2ccccc2)cnc1C(F)(F)F 622953104 VUKMZSMNLIRLRX-LLVKDONJSA-N 308.303 4.151 0 50 DIAA Cc1noc2ncc(-c3cccc(CN4CCC[C@@H]4C)c3)cc12 665139624 JDZNIDCIMOEBNP-ZDUSSCGKSA-N 307.397 4.183 0 50 DIAA Cc1nc2cc(Oc3ccc(C(=O)N(C)C)cc3)ccc2s1 1800411769 NXVXELSKPGWWBU-UHFFFAOYSA-N 312.394 4.099 0 50 DIAA FC(F)c1cc(-c2ccco2)n(-c2cnc3ccccc3n2)n1 1875338738 JZESARIUHCOUIT-UHFFFAOYSA-N 312.279 4.013 0 50 DIAA CC(C)n1cc([C@@H]2C[C@H]2c2nc([C@@H]3CCC(F)(F)C3)no2)cn1 2325779935 RSANJEQUMOBFIZ-KGYLQXTDSA-N 322.359 4.021 0 50 DIAA CC(C)(C)c1ccc(OCc2nc(-c3ccncc3)no2)cc1 87923 FXOLTKMWHJVQSN-UHFFFAOYSA-N 309.369 4.008 0 50 DIAA Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2 127211 QQELTQXFKWYHNV-UHFFFAOYSA-N 308.406 4.225 0 50 DIAA CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C 189894 URNHOZHUSNFEBU-UHFFFAOYSA-N 308.333 4.002 0 50 DIAA biogenic O=c1oc2ccc(Cl)cc2c2c1S[C@@H](C(F)(F)F)C2 236251 KEHQMTFZORCYHS-SECBINFHSA-N 306.692 4.026 0 50 DIAA O=C(OCc1ccccc1)c1ccc2c(c1)-c1ccccc1C2=O 309434 NCIFBRHXIDGDDR-UHFFFAOYSA-N 314.340 4.255 0 50 DIAA O=c1c2ccccc2[nH]c(=S)n1-c1cccc(C(F)(F)F)c1 314582 YUXDGVQAVUZOSI-UHFFFAOYSA-N 322.311 4.067 0 50 DIAA COc1cccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)c1 469886 YOBKGXXALWFENT-ZDUSSCGKSA-N 301.411 4.123 0 50 DIAA Cc1ccc(C(=O)N(C)C2CCCCC2)cc1Br 615780 BITQJYGUIDELNM-UHFFFAOYSA-N 310.235 4.162 0 50 DIAA CSc1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C 621603 SFSRUUAGRZNXMJ-UHFFFAOYSA-N 321.467 4.135 0 50 DIAA CCN(CC)C(=O)CCCOc1ccc(Cl)cc1Cl 2490549 DIOGSHAUIACCHQ-UHFFFAOYSA-N 304.217 4.021 0 50 DIAA COc1cccc([C@H](C)NC(=O)Nc2ccccc2Cl)c1 6725369 IKLDHFZXVBHROA-NSHDSACASA-N 304.777 4.231 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc3ccc(C)nc23)c(C)c1 8590700 METRXIUADWSRBJ-UHFFFAOYSA-N 320.392 4.178 0 50 DIAA O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 13838497 MIWPBXQTBYPJEF-XBXARRHUSA-N 315.413 4.001 0 50 DIAA endogenous,in-man CCn1c([C@@H](C)Oc2cc(Cl)ccc2Cl)n[nH]c1=S 15933428 JJNBPDHHRSAYDG-SSDOTTSWSA-N 318.229 4.407 0 50 DIAA CCOC(=O)/C=C/c1cc(SCc2ccccc2)ccc1N 95836381 XHNDRKFFPZJQQJ-DHZHZOJOSA-N 313.422 4.137 0 50 DIAA Cc1nc(C2CC2)oc1C(=O)N1CCCC[C@@H]2CCCC[C@@H]21 252527824 DLICUDJEIGAGDD-ZFWWWQNUSA-N 302.418 4.045 0 50 DIAA CC(C)c1nc2ccc(NCc3ncnn3C(C)C)cc2s1 290597945 YJYJANRFTMRQAA-UHFFFAOYSA-N 315.446 4.204 0 50 DIAA C[C@H](Nc1ncnc2nc[nH]c12)c1ccc(Cl)c2ccccc12 302154199 DBJGMDCAQMNYGX-JTQLQIEISA-N 323.787 4.333 0 50 DIAA CCC1(CC)CN(C(=O)Cc2ccc(O)cc2)c2ccccc21 622459484 YUDLNWUAESRBNH-UHFFFAOYSA-N 309.409 4.039 0 50 DIAA c1ccc(Oc2ccc(OCc3csc4cncn34)cc2)nc1 2325855056 GFHVWWVGTLKMNQ-UHFFFAOYSA-N 323.377 4.162 0 50 DIAA Cc1ccc(NC(=O)c2ccc(F)cc2)c(Br)c1 63648 XZVFTMKRDDBYHB-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Cl 132701 CIGIGQHDHKBPAZ-UHFFFAOYSA-N 303.667 4.084 0 50 DIAA CC(=O)Nc1cc2c(cc1Cl)-c1ccc(Cl)cc1C2=O 398855 PFCQAXPMCSYURK-UHFFFAOYSA-N 306.148 4.163 0 50 DIAA C[C@H]1CCc2cc(F)ccc2N1C(=O)Nc1cccc(F)c1 453131 MLICLRYVBVKZJN-NSHDSACASA-N 302.324 4.338 0 50 DIAA COc1cc(Br)ccc1NC(=O)c1ccc(C)cc1 465540 WMJUCYONTXCJBP-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)nc1 1400336 FZNVBFHOJZDXTL-UHFFFAOYSA-N 300.667 4.006 0 50 DIAA COc1cc(C(=O)Nc2cc(C)ccc2C)ccc1OC(F)F 2796631 YCYWIFASUSNJDZ-UHFFFAOYSA-N 321.323 4.166 0 50 DIAA CCN(Cc1nc(-c2ccc(C)s2)oc1C)C[C@H]1CCCO1 14965927 ZPKYYTYTOHGMGI-CQSZACIVSA-N 320.458 4.021 0 50 DIAA CC[C@@H](Oc1cc(C)c(Cl)c(C)c1)C(=O)Nc1cc(C)on1 16603594 RBMVPRYUKGQPFS-CYBMUJFWSA-N 322.792 4.049 0 50 DIAA COc1ccc(C[C@@H](C)NCc2ccc(C(F)(F)F)cc2)cc1 23280300 MOTTZHIQRNFIGL-CYBMUJFWSA-N 323.358 4.435 0 50 DIAA CCc1nn(C)c(Cl)c1CN(Cc1ccco1)[C@H](C)C(C)C 55100120 RISZBFKQXCQDLI-CYBMUJFWSA-N 323.868 4.276 0 50 DIAA Cc1ccc(CNc2cc(-c3ccccc3)nc3ccnn23)s1 72473786 XABXGKNGMFMAQZ-UHFFFAOYSA-N 320.421 4.378 0 50 DIAA O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)c(F)s1 149406954 VBDLCAVTDDUKMQ-UHFFFAOYSA-N 306.236 4.151 0 50 DIAA COc1ccc(N(C(=O)c2cccn2C2CC2)[C@@H](C)C2CC2)cc1 181234650 MBYYUNJKSRWIQA-AWEZNQCLSA-N 324.424 4.277 0 50 DIAA CC[C@](C)(OC)C(=O)Nc1cccc(COc2ccccc2)c1 795003884 HSRDTLNSMHETMK-IBGZPJMESA-N 313.397 4.019 0 50 DIAA O=C(c1cccc(Oc2ccccn2)c1)N1CCC[C@H](C2CC2)C1 868392917 HOGSMYAOTIIPRW-KRWDZBQOSA-N 322.408 4.136 0 50 DIAA CCN(Cc1cccc(-c2ccco2)c1)Cc1cnn(CC)c1 952868074 XSQZVUVXBWKKGG-UHFFFAOYSA-N 309.413 4.185 0 50 DIAA O=C(OCC(F)F)N1c2ccccc2OC[C@H]1c1ccccc1 1875361073 OYCMCZDWLIIHIV-AWEZNQCLSA-N 319.307 4.028 0 50 DIAA S=C(Nc1cccnc1)NC(c1ccccc1)c1ccccc1 112413 HZLNQGGKWFCDHF-UHFFFAOYSA-N 319.433 4.158 0 50 DIAA CCc1cc(=O)oc2c(C)c(OCc3ccccc3OC)ccc12 307871 VNVVKTDYOUYTTC-UHFFFAOYSA-N 324.376 4.251 0 50 DIAA biogenic Cc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1 453396 HRRVXHDUCMWQLA-UHFFFAOYSA-N 316.832 4.097 0 50 DIAA Cc1cccc(-c2nnc(-c3ccc(NC(=O)C4CC4)cc3)o2)c1 621033 QPTCSDSXXWLRLJ-UHFFFAOYSA-N 319.364 4.061 0 50 DIAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1nccs1 2550106 FXDQRUUNUJEZOJ-CYBMUJFWSA-N 324.405 4.216 0 50 DIAA CCC(C)(C)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 3342225 RJEXMIKXQPHUAS-UHFFFAOYSA-N 324.783 4.361 0 50 DIAA CC(C)c1ccc([C@@H](CC(=O)O)NC(=O)C2CCCCC2)cc1 4089505 QLDYPMONFFZHEJ-QGZVFWFLSA-N 317.429 4.022 0 50 DIAA CC(C)C[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1ncc[nH]1 12437631 VMRLNWNZDXCPHV-QGZVFWFLSA-N 308.429 4.037 0 50 DIAA Cc1ccc(CNC(=O)Nc2ccccc2Br)cc1 13745452 ZLCYTUNZGWPHPU-UHFFFAOYSA-N 319.202 4.079 0 50 DIAA Cc1c([C@H](C)NCc2ccccc2)cnn1-c1cccc(F)c1 15072615 FFJXXMRKEVMWQK-AWEZNQCLSA-N 309.388 4.171 0 50 DIAA CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)nc1N 20136779 IZPVSHRYNYUTNZ-UHFFFAOYSA-N 318.376 4.175 0 50 DIAA COc1ccc([C@H](C)NC(=O)Nc2ccc3c(c2)CCC3)cc1 20551167 NNRYAXSCVZWXPL-ZDUSSCGKSA-N 310.397 4.067 0 50 DIAA CC[C@H]1CCCCN1Cc1coc2ccc(Cl)cc2c1=O 23281588 LSPRXSACERXIGE-AWEZNQCLSA-N 305.805 4.211 0 50 DIAA Cc1nn(C)c(C)c1CN1CCCC[C@H]1CCc1cccs1 32561114 WUELLVLVCYURSI-INIZCTEOSA-N 317.502 4.086 0 50 DIAA Cc1cc(N2CCC(C)CC2)n2nc(-c3ccccc3)c(C)c2n1 40216624 FKDGCEULVYYBFA-UHFFFAOYSA-N 320.440 4.249 0 50 DIAA CC(C)c1cc(Br)ccc1I 65356381 LDOHQLFWSINTRJ-UHFFFAOYSA-N 324.987 4.177 0 50 DIAA in-vitro C[C@H](CCn1cccn1)n1ccnc1-c1cc2ccccc2o1 67643607 WAHJBMUPJJLSGX-CQSZACIVSA-N 306.369 4.144 0 50 DIAA Clc1ccc(-c2cnn3c(-c4ccccn4)ccnc23)cc1 71375453 MVLAKJAEYPTNHW-UHFFFAOYSA-N 306.756 4.112 0 50 DIAA c1coc([C@@H]2CCCCCN2Cc2ccc(-c3cc[nH]n3)o2)c1 72145036 OLQIVAAHAOXEMY-INIZCTEOSA-N 311.385 4.380 0 50 DIAA Cc1cccnc1CN1CCCC[C@H]1c1ccc(CN(C)C)cc1 72173877 JFOFKHPWNLWPAM-NRFANRHFSA-N 323.484 4.179 0 50 DIAA Cc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1O 77354268 JPPIVDGUXXCDPN-QGZVFWFLSA-N 313.372 4.207 0 50 DIAA CCCn1nc(C2CC2)nc1[C@@H](C)Oc1cccc(Cl)c1 95366113 ZTUWKHDKRKJSPU-LLVKDONJSA-N 305.809 4.359 0 50 DIAA C[C@H](NCc1cccc(-c2cccnc2)c1)c1cccc(O)c1 132222164 RLSWAVITHLTVEH-HNNXBMFYSA-N 304.393 4.305 0 50 DIAA Cc1c(CNc2nnc(CC(C)(C)C)o2)n(C)c2ccccc12 225745374 FHNZFFZURFSWOE-UHFFFAOYSA-N 312.417 4.070 0 50 DIAA CCO[C@@H]1C[C@@H](N[C@H](c2ccc(F)cn2)C(C)C)C12CCCC2 230229427 NIKGFOWOLQIATJ-KURKYZTESA-N 320.452 4.245 0 50 DIAA CC[C@@H](NC[C@H](O)c1cccc(Cl)c1)c1ccc(F)cc1 765260525 HDWOWXZQKXSAHT-SJORKVTESA-N 307.796 4.253 0 50 DIAA Cc1nnc(-c2ccccc2NC[C@H]2CCc3ccccc32)o1 1333632855 HZJHPFABXDSRKX-OAHLLOKOSA-N 305.381 4.187 0 50 DIAA Cc1cc(Oc2ccccc2)nc(N[C@H](C)c2ccccn2)n1 1875354791 PDYHXHASAIYYGS-CQSZACIVSA-N 306.369 4.145 0 50 DIAA Cc1nc2ccccc2cc1CNC[C@H](C)c1c(C)noc1C 2325800627 YHNQKXKODREWIL-LBPRGKRZSA-N 309.413 4.041 0 50 DIAA Cc1ccc(C)c([C@H](O)CN2CCC[C@H]2c2ccccc2F)c1 2325828899 UVVFNWWSGWRWJD-VQTJNVASSA-N 313.416 4.313 0 50 DIAA COc1ccc([C@H](CC(=O)NC(C)(C)C)c2ccccc2)cc1 308604 YWBVCWCWVOKGDJ-GOSISDBHSA-N 311.425 4.132 0 50 DIAA CCc1cccc(CC)c1NC(=O)COc1ccc(Cl)cc1 1096659 OMDALYVWFCZQRV-UHFFFAOYSA-N 317.816 4.482 0 50 DIAA Cc1ccc(Cl)c(OCC(=O)N2CCCc3ccccc32)c1 1459169 NDQVGLULSAJXNZ-UHFFFAOYSA-N 315.800 4.007 0 50 DIAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccccc1F 2886522 LWXPBXYEQYJTRO-CYBMUJFWSA-N 301.361 4.357 0 50 DIAA COc1ccc(CCC(=O)Nc2cccc(C)c2)cc1Cl 4542181 WHAQNNZIZCWSEC-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA Cc1c(Cl)cccc1NC(=O)Nc1ccc(N(C)C)cc1 4773267 YJKNVTLMZUIKOM-UHFFFAOYSA-N 303.793 4.358 0 50 DIAA Cc1ccccc1-c1nnc(-c2cccc(NC(=O)C(C)C)c2)o1 4842962 UKVCOCKKYCBLJA-UHFFFAOYSA-N 321.380 4.307 0 50 DIAA Cc1cccc(-c2nc(CN3CCn4cccc4[C@H]3C)c(C)o2)c1 12027303 OIDKUOFXPQGIGK-OAHLLOKOSA-N 321.424 4.337 0 50 DIAA c1cc(-c2ccncc2)cc(-c2ccn(C[C@H]3CCCCO3)n2)c1 19939993 LIMBIYDWODAZAS-LJQANCHMSA-N 319.408 4.181 0 50 DIAA Cc1cccc(C(=O)N(Cc2cccc(F)c2)c2ccccn2)c1 28292158 YGXMEPYWNHPVJL-UHFFFAOYSA-N 320.367 4.376 0 50 DIAA CC[C@H](C)c1ccccc1OCCCN1C[C@@H](C)O[C@H](C)C1 35349226 LIMGGLWMINDYAX-GVDBMIGSSA-N 305.462 4.078 0 50 DIAA Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccccc2)cc1 95918119 HHXMNSHRQAAZSE-SFHVURJKSA-N 312.800 4.495 0 50 DIAA CN(C)C(=O)Nc1ccc(-c2ccc(-c3cnco3)cc2)cc1 96180000 KIYITVIQDWMBGQ-UHFFFAOYSA-N 307.353 4.102 0 50 DIAA CCCO[C@H]1CCCN(C(=O)c2cccc(-c3ccccc3)c2)C1 952962352 DYAKBVZNNODJHP-FQEVSTJZSA-N 323.436 4.385 0 50 DIAA O=C(N[C@H]1C[C@@H]1C1CCCC1)c1ccccc1-c1ccncc1 2325875677 ZMVRFTHDWOSRLG-MOPGFXCFSA-N 306.409 4.057 0 50 DIAA Cc1ccc(C)c(NC(=O)CCC(=O)Nc2cc(C)ccc2C)c1 142045 CTHQVKXXUYIUOI-UHFFFAOYSA-N 324.424 4.278 0 50 DIAA O=C1Nc2ccccc2/C1=C/Nc1ccc(Cl)cc1Cl 433039 PIHVWHOVISJOIO-FLIBITNWSA-N 305.164 4.399 0 50 DIAA CC(=O)CCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 471317 PCBIYMGDUWWWMH-UHFFFAOYSA-N 309.287 4.414 0 50 DIAA Cc1cc(NC(=O)[C@H](C)c2ccccc2)ccc1Br 474668 JUTAXMOLUZWOHE-GFCCVEGCSA-N 318.214 4.500 0 50 DIAA O=C(NCCSc1ccccc1)Nc1cccc(Cl)c1 2874558 VIGAOLIOWOHIMT-UHFFFAOYSA-N 306.818 4.254 0 50 DIAA Cc1ccc(CN[C@@H]2CCCc3nc(-c4ccccc4)ncc32)o1 12387555 MEVHUQCLKXRRSP-GOSISDBHSA-N 319.408 4.212 0 50 DIAA Cc1ccc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)o1 15010967 UPNULZUOPPOVPK-JYRVWZFOSA-N 319.769 4.482 0 50 DIAA CN(C(=O)c1ccc2ncsc2c1)[C@@H]1CCCc2ccccc21 32481100 RSJDXBOPJAUTKR-QGZVFWFLSA-N 322.433 4.446 0 50 DIAA Clc1cnc(SCCCCN2CCSC2)c(Cl)c1 33754543 BMYZVOHHDIOVCQ-UHFFFAOYSA-N 323.314 4.267 0 50 DIAA CCN(Cc1cnn(C(C)C)c1)Cc1c(F)cccc1Cl 97402515 OIYQNFYUOTUWQW-UHFFFAOYSA-N 309.816 4.279 0 50 DIAA O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC[C@]2(CC=CCC2)C1 170626862 XYCMCXHSAPUUPG-HXUWFJFHSA-N 321.424 4.039 0 50 DIAA Cc1ccccc1Oc1ccccc1CN[C@H](C)c1ccnn1C 192840208 NBVBOZZZWTUWSD-MRXNPFEDSA-N 321.424 4.372 0 50 DIAA CCc1cc2c(N3[C@H]4CCCC[C@H]4C[C@H]3C)ncnc2s1 229317712 NTNPFHBRBFDTDO-XUJVJEKNSA-N 301.459 4.411 0 50 DIAA C[C@H](NCc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCCO1 237565898 PFVSDRYOXCABCD-BLLLJJGKSA-N 305.805 4.257 0 50 DIAA C[C@H](O)C[C@@H](CN[C@H]1CCCNc2ccccc21)c1ccccc1 249060294 ZUHBDXZYTDQOMA-MDKPJZGXSA-N 324.468 4.078 0 50 DIAA COCCC1(c2nc(-c3cccc4[nH]ccc34)no2)CCCC1 273708150 HLSIEPGIHWVDEZ-UHFFFAOYSA-N 311.385 4.066 0 50 DIAA C[C@H]1CN(C/C=C/c2ccco2)Cc2cc(Cl)ccc2O1 299768990 KVNMUWAIHVEPFF-OHVSUOQFSA-N 303.789 4.229 0 50 DIAA Cc1nc2ncnn2c(Oc2ccc(-c3ccccc3)cc2)c1C 301584259 VMWXZBPYDRBGAP-UHFFFAOYSA-N 316.364 4.200 0 50 DIAA C[C@@H](c1ccc(C(C)(C)C)cc1)N1CCC2(CCOC2=O)CC1 371149104 RGHLUVAFABJILO-HNNXBMFYSA-N 315.457 4.074 0 50 DIAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@H]2C[C@@]2(C)C1 1772809723 DTHJDMKFOQDDQW-XIKOKIGWSA-N 315.800 4.390 0 50 DIAA CCN1CCC[C@H](n2ccnc2-c2ccccc2C(F)(F)F)C1 1857672023 FBZNYGXGODSZQT-ZDUSSCGKSA-N 323.362 4.226 0 50 DIAA C[C@H](NC(=O)[C@@H](C)c1ccc(F)c(F)c1)c1cccc(F)c1 1875260510 NZOFZEOUAIIGHR-QWRGUYRKSA-N 307.315 4.085 0 50 DIAA Fc1cc(CNc2ccc(Cl)cc2)ccc1-n1ccnc1 2325721037 ZBAYATFICUBVIV-UHFFFAOYSA-N 301.752 4.277 0 50 DIAA c1cc(-c2ccc(OC[C@@H]3CCCO3)cc2)c2ccncc2c1 2325755197 HLLPOHYQEKQDCJ-SFHVURJKSA-N 305.377 4.460 0 50 DIAA Brc1cccc2cc(OCc3cncs3)cnc12 2325855464 BMQUMFHPDZEENY-UHFFFAOYSA-N 321.199 4.033 0 50 DIAA C[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccc(Cl)cc2)C1 127434 XUAYVVKGMFDGJE-VIFPVBQESA-N 320.845 4.361 0 50 DIAA CSc1nsc(SC)c1NC(=O)OC1CCCC1 180362 RUTDGGFVTLJCIW-UHFFFAOYSA-N 304.462 4.078 0 50 DIAA COc1ccc(CNc2ccc(Br)c(C)c2)cc1 263407 TVSGYYBDIMNSGG-UHFFFAOYSA-N 306.203 4.378 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccccc1Cl 471696 FHPPCURCUVGFFZ-NSHDSACASA-N 324.207 4.077 0 50 DIAA O=C(Nc1ccon1)[C@H](Sc1ccccc1)c1ccccc1 1052321 QWZOYQCULBZQEU-MRXNPFEDSA-N 310.378 4.147 0 50 DIAA CCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1 1254453 BMESQLJQGBRZBE-UHFFFAOYSA-N 313.382 4.339 0 50 DIAA aggregator Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1 1926641 OFQVXAGDEDPCHR-UHFFFAOYSA-N 303.365 4.265 0 50 DIAA CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1nccs1 2877654 SBIPYCWCFYXKAA-HNNXBMFYSA-N 312.394 4.092 0 50 DIAA CCC(=O)N1CCO[C@@H]1C(C)(C)C=C=C(C)CCC=C(C)C 3127907 FOTVAGTUCCEUNZ-KKIBXBACSA-N 305.462 4.455 0 50 DIAA biogenic CC(C)(C)c1cc(Br)c(N)c(Br)c1 4244985 FEHTXNYXDWPZCQ-UHFFFAOYSA-N 307.029 4.091 0 50 DIAA COc1ccc(Br)cc1CN[C@@H](C)c1ccccc1 4657443 NTXCIUMEAPDNGT-LBPRGKRZSA-N 320.230 4.309 0 50 DIAA CC(C)c1ccccc1OCC(=O)Nc1cc(C(C)(C)C)on1 12383134 GLCLUCGOHRNMPT-UHFFFAOYSA-N 316.401 4.113 0 50 DIAA C[C@@H](CP(=O)(Cc1ccccc1)Cc1ccccc1)C(=O)O 12383571 NRDTVRKGLXUAGR-HNNXBMFYSA-N 316.337 4.471 0 50 DIAA Fc1cccc(NC(=S)NCCCCc2ccccc2)c1 17030846 YRWZHWGQYZIHJS-UHFFFAOYSA-N 302.418 4.135 0 50 DIAA Cc1cc(NCCC(C)C)n2ncc(-c3ccc(F)cc3)c2n1 21799053 AUSAPMIUAUVHQL-UHFFFAOYSA-N 312.392 4.302 0 50 DIAA C[C@H](CCN(CCN(C)C)Cc1ccccc1)c1ccccc1 23282195 KQYBVUIVHKKTTK-LJQANCHMSA-N 310.485 4.244 0 50 DIAA CCc1cc(-c2cccc([C@H](C)N(C)C)c2)ccc1NC(C)=O 65374330 GRISLNQHTORSHK-AWEZNQCLSA-N 310.441 4.497 0 50 DIAA CCN(CC)C(=O)c1ccc(-c2ccc(C(=O)C3CC3)cc2)cc1 96166540 AMNBBYDFIFDCTP-UHFFFAOYSA-N 321.420 4.428 0 50 DIAA CCCCCCN1CCC[C@@H]1C(=O)Nc1c(C)cccc1C 257540390 MIDCKXNJSSCISZ-QGZVFWFLSA-N 302.462 4.287 0 50 DIAA CCc1cccc(CC)c1NC(=O)c1ccnn1-c1ccccc1 470725852 JCSXQJVJCUZTPD-UHFFFAOYSA-N 319.408 4.249 0 50 DIAA CC(C)n1cc(NC(=O)[C@H](c2ccccc2)C2CCCC2)cn1 1529158724 JPIJAANCVKWOIN-GOSISDBHSA-N 311.429 4.377 0 50 DIAA C[C@@H]1CC[C@@H](C2CCC2)CN1c1ncc(C(=O)OC(C)(C)C)o1 1875358460 WYIQEHSSNAYDTD-TZMCWYRMSA-N 320.433 4.035 0 50 DIAA CC(C)(C)c1ccc(CNCc2cccc(-c3cnco3)c2)cn1 2325802449 IANKWEFAPIUGQU-UHFFFAOYSA-N 321.424 4.324 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl 238265 KQIOOEOHDXWXQY-UHFFFAOYSA-N 306.498 4.014 0 50 DIAA Cc1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1 1006616 VOZPRIVYTDHSAZ-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA CC(C)(C)c1ccc(Cn2c(CCCO)nc3ccccc32)cc1 2201133 IWJAWDDVGDLGFL-UHFFFAOYSA-N 322.452 4.307 0 50 DIAA Clc1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)cc1 5739677 OMQKMPFUETVCLX-UHFFFAOYSA-N 324.811 4.392 0 50 DIAA c1ccc(CCN(Cc2ccccc2)Cc2cccnc2)cc1 6257881 RIXJPVSKTOTKAR-UHFFFAOYSA-N 302.421 4.327 0 50 DIAA Fc1ccccc1C1(CNc2nnc(C3CCC3)o2)CCCC1 95388259 ULRXLOKJEOASNH-UHFFFAOYSA-N 315.392 4.400 0 50 DIAA c1ccc([C@H](NCc2cc[nH]n2)[C@H]2CCCc3ccccc32)cc1 126744769 HXLMLYKUOVLKPG-SFTDATJTSA-N 317.436 4.361 0 50 DIAA C[C@@H](c1ccccc1)N1CCC(c2ccccc2C(=O)O)CC1 375364546 BMRSEVOWSRVCQS-HNNXBMFYSA-N 309.409 4.325 0 50 DIAA COc1ccc(O)cc1CN1CCC[C@@H](c2cccc(C)c2)C1 952964354 NPUVPOJPEZNIHO-QGZVFWFLSA-N 311.425 4.089 0 50 DIAA Cc1cc(C(=O)Nc2ncc(-c3ccccc3C)s2)ns1 1126707095 ZRLSZGIUGVYYEZ-UHFFFAOYSA-N 315.423 4.136 0 50 DIAA COCC1(Cn2ccnc2-c2c(C)ccc3ncccc23)CCC1 1857685872 YLMLPRDXSJJQRP-UHFFFAOYSA-N 321.424 4.223 0 50 DIAA Cc1ccccc1[C@@H]1C[C@@H](C)N(c2ccnc3cnccc23)C1 2325703731 SQBFJLIQBZRLLA-HZPDHXFCSA-N 303.409 4.321 0 50 DIAA COc1ccc(C(=O)Oc2ccc(C(C)C)cc2)cc1OC 44470 PTBSXAOPQRDDOU-UHFFFAOYSA-N 300.354 4.046 0 50 DIAA Clc1ccccc1N1CCN(C/C=C/c2ccccc2)CC1 216321 KEZXDOHCXIWMNF-RMKNXTFCSA-N 312.844 4.175 0 50 DIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc(Cl)c1C 437966 JYGSDCCCPLHSHB-MRXNPFEDSA-N 303.789 4.445 0 50 DIAA Clc1cccc(Cl)c1Cn1cc(Br)cn1 1059469 ZJOPOPNUYISZPN-UHFFFAOYSA-N 305.990 4.001 0 50 DIAA COc1ccc(CC[C@H](C)NC2C3CC4CC(C3)CC2C4)cc1 1225285 WAVQNOTWADWNLX-USMPYCTLSA-N 313.485 4.431 0 50 DIAA C[C@@H]1CCc2c(sc3ncnc(N4CCC[C@@H](C)C4)c23)C1 1238625 NPMSJBHAVKZENB-VXGBXAGGSA-N 301.459 4.052 0 50 DIAA O=C1NN=C(c2ccc(Cl)cc2)C[C@@H]1c1cccc(Cl)c1 1397697 JEDYBQDMWCAHPI-CQSZACIVSA-N 319.191 4.001 0 50 DIAA Cc1ccc(C)c([C@@H](C)NC(=O)[C@]2(C)CC2(Cl)Cl)c1 2091136 UNELUNYSIQBTMF-RISCZKNCSA-N 300.229 4.065 0 50 DIAA C=Cn1c2ccccc2c2cc(I)ccc21 2870900 QVMUCRQILOVFGV-UHFFFAOYSA-N 319.145 4.500 0 50 DIAA Cc1cccc(-c2nc(CN3CCn4cccc4[C@@H]3C)c(C)o2)c1 12027297 OIDKUOFXPQGIGK-HNNXBMFYSA-N 321.424 4.337 0 50 DIAA Cc1ccccc1CCN1CCC(CN(C)C2CCCC2)CC1 12430504 VCKHSDXPDLADAQ-UHFFFAOYSA-N 314.517 4.124 0 50 DIAA COCC[C@H]1CCCCN1Cc1nc(-c2ccsc2)oc1C 14952376 SZWOXAJDLBAOGH-OAHLLOKOSA-N 320.458 4.103 0 50 DIAA COc1ccccc1-c1cc2nc(C)cc(NC3CCCC3)n2n1 21150527 VBLZGPLYJAOJQD-UHFFFAOYSA-N 322.412 4.068 0 50 DIAA CC(C)c1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1 38833732 KXBNJIFQAUZWKY-UHFFFAOYSA-N 319.408 4.307 0 50 DIAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)c(Cl)c2)on1 47324974 XTIHDUHLYIMLGH-CQSZACIVSA-N 319.792 4.314 0 50 DIAA Cc1ccccc1Oc1ncccc1CNc1ncnc(C)c1C 67789229 HQKKABFWAKYVBA-UHFFFAOYSA-N 320.396 4.201 0 50 DIAA Cc1cc(NC(=O)N2CCC(=Cc3ccccc3)CC2)ccn1 119340248 HOGHBHNFMIXIIS-UHFFFAOYSA-N 307.397 4.101 0 50 DIAA CCOc1ccccc1-c1nc(-c2c(C)noc2C)cs1 186999360 AELHSKQLTKLUAK-UHFFFAOYSA-N 300.383 4.481 0 50 DIAA CC(=O)c1ccccc1SCC(=O)Nc1ccc(Cl)cc1 225793538 BDDCQFJVUFBKCF-UHFFFAOYSA-N 319.813 4.273 0 50 DIAA Cc1ccnc(C)c1NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 425597989 VGHMNJXIQZBAPL-LSDHHAIUSA-N 300.789 4.094 0 50 DIAA CCCn1c(C)nc2cc(NC(=O)CCC(F)(F)F)ccc21 952986968 CMSVQXJTJRIFCF-UHFFFAOYSA-N 313.323 4.036 0 50 DIAA CCCn1ncc(CN[C@@H](C)CC(C)(C)c2ccccc2)c1C 1506419393 ZUUWMACGTIDHRA-INIZCTEOSA-N 313.489 4.448 0 50 DIAA Cc1ccc([C@@H](C)NCc2cccnc2-n2ccnc2C)cc1C 1615056906 NXDDMNMBSSHZRY-MRXNPFEDSA-N 320.440 4.043 0 50 DIAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 1857513940 QGKQXZFZOIQFBI-FLSWDFCDSA-N 306.490 4.141 0 50 DIAA biogenic Cc1ccccc1NC(=O)c1c(N)sc2c1CCCCC2 130309 NQWPDVFOGPFAKH-UHFFFAOYSA-N 300.427 4.160 0 50 DIAA O=C1O[C@](Nc2ccccc2)(c2ccccc2)c2ccccc21 276294 QPDLGVOQDRRBLW-HXUWFJFHSA-N 301.345 4.170 0 50 DIAA CSc1cccc(NC(=O)c2ccc(Br)o2)c1 365070 JGPRRVKJUGCFBX-UHFFFAOYSA-N 312.188 4.016 0 50 DIAA CCOC(=O)[C@H](Nc1ccc(SC)cc1)c1ccccc1 394137 VYZZNSVOPQBPCF-MRXNPFEDSA-N 301.411 4.125 0 50 DIAA COc1ccc(OC)c(NC(=O)Oc2ccc3ccccc3c2)c1 400302 UDNXGFCRBIJOKA-UHFFFAOYSA-N 323.348 4.468 0 50 DIAA COc1ccccc1OCCOc1ccc(Cl)cc1Cl 2986842 ZXJBDXAJSNHHBL-UHFFFAOYSA-N 313.180 4.460 0 50 DIAA CCC(=O)Oc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1 4842597 BPHBJCIBAPOFKQ-UHFFFAOYSA-N 308.337 4.027 0 50 DIAA CCc1ccc(Oc2c(CC)oc3cc(O)ccc3c2=O)cc1 5686789 RBBBDACEEGEXQW-UHFFFAOYSA-N 310.349 4.416 0 50 DIAA c1ccc(COc2ccc(OCCCCn3ccnc3)cc2)cc1 6110481 KURMERBCWIVUHP-UHFFFAOYSA-N 322.408 4.321 0 50 DIAA Cc1cccc(NC(=O)c2ccc(CN3CCCCC3)cc2)c1 10359274 MDAUCHFNEOFCGV-UHFFFAOYSA-N 308.425 4.233 0 50 DIAA COc1cc2ccnc(Cc3c[nH]c4ccccc34)c2cc1OC 44126139 NOGWADCPCNSCSM-UHFFFAOYSA-N 318.376 4.324 0 50 DIAA CC[C@@H](C)OC(=O)[C@H](c1ccccc1Cl)N1CCCCC1 96026437 PKAKWGOWJXXOHO-CJNGLKHVSA-N 309.837 4.209 0 50 DIAA Cc1sc(C(=O)O)cc1CN1CCC[C@@H](C(C)(C)C)CC1 122768388 XSBUYYJVEFHAON-CQSZACIVSA-N 309.475 4.403 0 50 DIAA CCNc1cc(C)ccc1NC(=O)Cc1ccc(Cl)cc1 252490350 KQMHVCHKLJBENL-UHFFFAOYSA-N 302.805 4.261 0 50 DIAA C[C@@H](c1ccc(-c2n[nH]c(C3CCC3)n2)cc1)N1CCCCC1 426384036 ZPSPLUOLNCEEPW-AWEZNQCLSA-N 310.445 4.286 0 50 DIAA Cc1ncc(CN[C@H](c2c(Cl)cccc2Cl)C2CC2)n1C 657470472 JGNQXGVEOJVLNR-INIZCTEOSA-N 324.255 4.276 0 50 DIAA CCCCOc1ccc2cc(C(=O)OCc3cccnc3)[nH]c2c1 2325711029 XPYRIIQUSLBCDB-UHFFFAOYSA-N 324.380 4.099 0 50 DIAA Cc1ccc(C2CCC(NCC3COC(C)(C)OC3)CC2)cc1 2325778023 XXCYKXFRQQDXNM-UHFFFAOYSA-N 317.473 4.010 0 50 DIAA O=c1sc2ccccc2n1Cc1cc(C(F)(F)F)cs1 2325821407 MMDOSHARTWBNPU-UHFFFAOYSA-N 315.341 4.192 0 50 DIAA C[C@@H](c1ccccc1[C@@](O)(c1ccccc1)C(F)(F)F)N(C)C 132436 ZRPJPFSQGQDKDU-GUYCJALGSA-N 323.358 4.107 0 50 DIAA COc1ccccc1OCC(=O)Nc1c(C)cccc1C(C)C 140414 TXSGLGYVHXYAPW-UHFFFAOYSA-N 313.397 4.145 0 50 DIAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccco1 261001 MSDONUFVMAPIOO-UHFFFAOYSA-N 304.305 4.340 0 50 DIAA O=C(NCCc1ccc(Cl)cc1)c1cccc2ccccc12 341793 VCOLTNFYFOLGAO-UHFFFAOYSA-N 309.796 4.466 0 50 DIAA CCN(C(=O)c1ccc(C)c(Br)c1)c1ccccc1 358959 YKSRNHJPYKPGSA-UHFFFAOYSA-N 318.214 4.424 0 50 DIAA O=C(CSc1nc2ccccc2s1)c1ccc(F)cc1 1198827 DFIBXKMAMFHDRD-UHFFFAOYSA-N 303.383 4.410 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)NCCSC1CCCCC1 2815026 NZZOUAFSHQOTDA-DHZHZOJOSA-N 307.434 4.021 0 50 DIAA CCCCNCCOCCOc1cc(C)ccc1C(C)(C)C 3003919 RYDQCQPHPURCTG-UHFFFAOYSA-N 307.478 4.078 0 50 DIAA Cc1cc(C)n(CCc2nc(-c3ccc(F)cc3F)cs2)n1 20606429 YMYQHYFWPXCZAU-UHFFFAOYSA-N 319.380 4.144 0 50 DIAA O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(F)cc1 32228979 PVXCJLYUBIIIAR-UHFFFAOYSA-N 313.353 4.243 0 50 DIAA CC[C@@H](c1ccccc1)[S@@](=O)Cc1ncc(C)c(OC)c1C 170615916 JTOBSJIPDDZKNT-JTSKRJEESA-N 317.454 4.107 0 50 DIAA O=C(Oc1cccc(OC2CC2)c1)C1(c2cccnc2)CCCC1 851346075 CUCLTQMVEVMXMV-UHFFFAOYSA-N 323.392 4.040 0 50 DIAA COc1c(Cl)cccc1-c1noc(-c2cc(C(C)C)on2)n1 904181056 HEXCOTOYTJNTJY-UHFFFAOYSA-N 319.748 4.177 0 50 DIAA CCNc1nc(SCc2cc(C)ns2)nc2ccccc12 1472961178 QJPCBLBXHRCZCY-UHFFFAOYSA-N 316.455 4.119 0 50 DIAA O=C(Nc1cnc2c(c1)CCC2)[C@]12CCCC[C@@H]1CC(F)(F)C2 1875328851 OUXBYFFGTZXKLE-DYVFJYSZSA-N 320.383 4.115 0 50 DIAA Oc1ncnc2ccc(Sc3ccc(Cl)cc3Cl)nc12 2325824498 DGIAVDXWSYQYEO-UHFFFAOYSA-N 324.192 4.188 0 50 DIAA O=C1OCc2ccc(-c3ccc(-c4ocnc4CC4CC4)o3)cc21 2356157500 NSIFYUMEYXJDKF-UHFFFAOYSA-N 321.332 4.225 0 50 DIAA Cc1nn(C(=O)c2ccc(Cl)c(Cl)c2)c(C)c1Cl 37187 FFPPHFPEHWZLKR-UHFFFAOYSA-N 303.576 4.149 0 50 DIAA CCOc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 89092 NFRDTFCCEMGGMM-UHFFFAOYSA-N 309.287 4.356 0 50 DIAA Cc1ccc(-c2csc3ncn(CCC(C)C)c(=O)c23)cc1 98506 XTEYSGNEENTDBK-UHFFFAOYSA-N 312.438 4.480 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(C)cc2Br)cc1 127874 PIZVSMUCSWOALO-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA CSc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1 242100 JQNXJDUQDSHTLR-UHFFFAOYSA-N 308.450 4.448 0 50 DIAA Cc1cc(Br)ccc1NC(=O)Cc1ccc(F)cc1 318665 ZHRCIYRNLYRKJD-UHFFFAOYSA-N 322.177 4.078 0 50 DIAA Cc1ccccc1O[C@H](C)C(=O)Nc1nc2ccccc2s1 364708 RYBIAKWXPFNALL-GFCCVEGCSA-N 312.394 4.011 0 50 DIAA O=C(Nc1ccc2ccccc2c1)Nc1ccc2nccnc2c1 445663 DZZKZFKYHJTGBW-UHFFFAOYSA-N 314.348 4.427 0 50 DIAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C)C 1986350 BEIMMCOUFFMNHK-UHFFFAOYSA-N 317.410 4.186 0 50 DIAA COc1cc(N[C@H](C)CCc2ccccc2)cc(OC)c1OC 4981464 KXRGVXSOLQFKGF-CQSZACIVSA-N 315.413 4.146 0 50 DIAA CCOc1ccc(CC(=O)Nc2ccccc2C(F)(F)F)cc1 6847592 ZREJZUBOVKQIAK-UHFFFAOYSA-N 323.314 4.285 0 50 DIAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCCCC1 13331689 DRTAMJJPKXYLAZ-CYBMUJFWSA-N 316.228 4.163 0 50 DIAA COc1cc(C)c(CN[C@@H](C)CCCC(C)(C)O)c(C)c1C 32590509 JNBVYURZVHOQNJ-AWEZNQCLSA-N 307.478 4.040 0 50 DIAA COc1cccc([C@H]2CC(O)=Nc3c2cnn3C2CCCC2)c1 71281730 DJNHJGGHCDHQFC-OAHLLOKOSA-N 311.385 4.130 0 50 DIAA CC(C)(C(=O)Nc1cccc(CN2CCCC2)c1)c1ccccc1 73740489 OWRCRQUGXIDFGO-UHFFFAOYSA-N 322.452 4.199 0 50 DIAA Cc1ccc(C)c2c(C)c(C(=O)N(C)C3CCSCC3)[nH]c12 91713426 VZIPJOPKHREZIA-UHFFFAOYSA-N 316.470 4.061 0 50 DIAA Fc1ccc(-c2cccc(-c3nc([C@H]4CCOC4)no3)c2)cc1 96162110 UZCIQHQGOXQGFE-HNNXBMFYSA-N 310.328 4.047 0 50 DIAA C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@]43C)[C@@H]1CCC2=O 257346196 UVUJMCURBIDHPW-MTDJQEEESA-N 306.421 4.115 0 50 DIAA Cc1n[nH]cc1CN[C@H](C)c1ccc(OC(C)C)c(Cl)c1 284376808 OMVNSLCAKYGRPD-LLVKDONJSA-N 307.825 4.010 0 50 DIAA CC[C@@H](NC[C@H](O)c1cccc(F)c1)c1ccc(Cl)cc1 916994722 BHBIYVWUQKPBSN-SJORKVTESA-N 307.796 4.253 0 50 DIAA Cc1cc(NC(=O)c2sccc2Cl)cc2sc(N)nc12 952868387 MNYNEZNQNLWJRB-UHFFFAOYSA-N 323.830 4.154 0 50 DIAA C=CC(=O)N(C)[C@@H](C)c1sc(-c2ccc(C)cc2)nc1C 1338389180 HABHVHFKBTYNFP-ZDUSSCGKSA-N 300.427 4.132 0 50 DIAA COc1ccc(CSc2cc(C)nc(-c3ccccn3)n2)cc1 1875288320 WYVWKMBHUXCEAL-UHFFFAOYSA-N 323.421 4.148 0 50 DIAA COc1cc(OC)c(NC(=O)c2cc(C)cc(C)c2)cc1Cl 496729 QLGLBAAHGOOVRK-UHFFFAOYSA-N 319.788 4.226 0 50 DIAA Cc1cccc(Sc2nc(-c3ccccc3)ncc2C(=O)O)c1 1386401 XNZKRLFCDSILPP-UHFFFAOYSA-N 322.389 4.301 0 50 DIAA O=C(NCCSCc1ccc(Cl)cc1)c1ccccc1 2991068 BTKWZGIACGLLMP-UHFFFAOYSA-N 305.830 4.003 0 50 DIAA COc1ccc(C(F)(F)F)cc1NC(=O)c1cccs1 4839292 LGKXLLPNYOQLFW-UHFFFAOYSA-N 301.289 4.028 0 50 DIAA CCc1cccc(CC)c1NC(=O)CN(C)C1CCCCC1 13323075 KXXBWCXCWAFASF-UHFFFAOYSA-N 302.462 4.014 0 50 DIAA Cc1cccc(NC(=O)Nc2ccc(CN3CCCC3)cc2)c1 13325182 MSQWKSOVYOIJSQ-UHFFFAOYSA-N 309.413 4.235 0 50 DIAA Cc1ccsc1CN[C@@H](C)c1cnc(-c2ccncc2)nc1C 15076945 DFFGLXAKWFFMOZ-ZDUSSCGKSA-N 324.453 4.068 0 50 DIAA CN(Cc1ccco1)Cc1cnc(Nc2ccccc2F)s1 23543813 MYUHNMQMUDCQCB-UHFFFAOYSA-N 317.389 4.251 0 50 DIAA COc1ccccc1-c1noc([C@H](C)Cc2cccc(F)c2)n1 109455223 WZPJNZBWGGJVQW-GFCCVEGCSA-N 312.344 4.231 0 50 DIAA C[S@@](=O)Cc1ccccc1N[C@@H]1CCC[C@H](C(F)(F)F)C1 129704592 GFZIKJSHUNTRHU-QRQYBIJMSA-N 319.392 4.098 0 50 DIAA Cc1cc(Cl)ncc1NC(=O)N1CCC2(CCCC2)CC1 132740248 XBSSOXOIJUPXBM-UHFFFAOYSA-N 307.825 4.232 0 50 DIAA CC(=O)CC(C)(C)CC(=O)N1CCC[C@@H](c2ccccc2)CC1 191818287 DBHAVQADUJFCSC-GOSISDBHSA-N 315.457 4.178 0 50 DIAA C[C@H]1CC[C@@H](C)N1C(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 241965697 UVAUKVWTZQXGJM-LFSVMHDDSA-N 312.240 4.496 0 50 DIAA CC(C)OCCCC(=O)N1C[C@@H]2CCCC[C@@]21c1ccccc1 374607972 WAQYTURDTKQWGW-AZUAARDMSA-N 315.457 4.120 0 50 DIAA CC(C)[C@H]1CCCN(C(=O)c2cc(Cl)cc3cccnc23)C1 474393124 FESYDQAWYNKDES-AWEZNQCLSA-N 316.832 4.396 0 50 DIAA O=C(NCCCSCc1ccc(Cl)cc1)C1CC=CC1 827714314 DIBICVMIXCDWBM-UHFFFAOYSA-N 309.862 4.046 0 50 DIAA O=C(OCCCc1cncs1)[C@H]1CCc2c(Cl)cccc21 847779145 YQMOHMUQSVPJIY-AWEZNQCLSA-N 321.829 4.002 0 50 DIAA Cc1cc(NC(=O)c2ccc(Cl)s2)n([C@H](C)C2CC2)n1 1529195638 MKHOWXHWQXWLLA-SECBINFHSA-N 309.822 4.130 0 50 DIAA CS(C)(=O)=Nc1cccc(-c2cscc2C(F)(F)F)n1 1875294225 NOTQMYWZIVDBCR-UHFFFAOYSA-N 320.361 4.188 0 50 DIAA Cc1coc(C(C)C)c1C(=O)N1CCc2cc(F)cc(F)c2C1 1875354811 PMGZQEWOICEUOK-UHFFFAOYSA-N 319.351 4.188 0 50 DIAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccccc1F 41380 AOJMWCGLKUYAFE-PRHODGIISA-N 302.176 4.355 0 50 DIAA Cc1cc(C)cc(NC(=S)NCCc2ccc(Cl)cc2)c1 306699 PJUVHYLTNZNPID-UHFFFAOYSA-N 318.873 4.486 0 50 DIAA C[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1 2835907 USYARCNZPULBOG-GFCCVEGCSA-N 312.800 4.182 0 50 DIAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1C(C)(C)O2 6048358 PWEUOFLDKCIULX-GOSISDBHSA-N 322.408 4.365 0 50 DIAA Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)n2ncc(-c3ccccc3)c2n1 18078055 ASFPPSDRQAHGIK-GASCZTMLSA-N 320.440 4.187 0 50 DIAA O=C([C@@H]1CC=CCC1)N(Cc1ccccc1)Cc1nccs1 55244346 NSKVQCBWVGMOID-MRXNPFEDSA-N 312.438 4.028 0 50 DIAA Cc1cc(C)c2[nH]c(=O)c(-c3[nH]cnc3-c3ccccc3)cc2c1 67473532 KTMBLNYSLKFCIR-UHFFFAOYSA-N 315.376 4.202 0 50 DIAA O=C(O)c1cc2ccccc2n1Cc1cc(F)ccc1Cl 124348450 ZYOVSJJCGQVWEB-UHFFFAOYSA-N 303.720 4.180 0 50 DIAA Cc1cc(C(=O)N(Cc2ccccc2)CC2CCC2)cc(C)n1 215888374 PFJNYEBUJBZRDB-UHFFFAOYSA-N 308.425 4.141 0 50 DIAA Cc1cnn(C)c1CN[C@H](c1oc2ccccc2c1C)C(C)C 286405526 HQNDWWOTMASKBB-SFHVURJKSA-N 311.429 4.270 0 50 DIAA CC1(C)CC[C@H](NC(=O)C(C)(C)c2cccc(Cl)c2F)C1 622477693 HPKGUGIBOSUYPT-NSHDSACASA-N 311.828 4.452 0 50 DIAA CSc1cccc(CN(C(=O)c2oc(C)nc2C)C(C)C)c1 952965633 FOBSLCJYOMTRDN-UHFFFAOYSA-N 318.442 4.064 0 50 DIAA CC(=O)N[C@@H](C)c1ccc(-c2cnc3cc(F)ccc3c2)cc1 1857719948 ZTTSQLDJHLXTOR-LBPRGKRZSA-N 308.356 4.238 0 50 DIAA COc1ccc(-c2ocnc2Cc2ccccc2)cc1CN(C)C 2356156692 MUNXYWLKEHDPQT-UHFFFAOYSA-N 322.408 4.003 0 50 DIAA Cc1cnn(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1 209628 UMODPOHVGSVALO-UHFFFAOYSA-N 312.376 4.305 0 50 DIAA COc1cccc2c1O[C@]1(C=C2)N(C)c2ccccc2C1(C)C 254962 NQVQBIMDDKDYAO-FQEVSTJZSA-N 307.393 4.225 0 50 DIAA in-vitro C[C@@H]1CCc2sc3ncnc(NCCc4ccccc4)c3c2C1 306736 SSEQLTKRQCERGE-CYBMUJFWSA-N 323.465 4.471 0 50 DIAA O=S(=O)(Cc1ccccc1Cl)Cc1ccccc1Cl 390610 BLMRLVYMSLUQRO-UHFFFAOYSA-N 315.221 4.108 0 50 DIAA C[C@@H](CC(=O)O)c1ccc(OCc2ccc(Cl)cc2)cc1 395781 WKHSCGSKSZJEBW-LBPRGKRZSA-N 304.773 4.497 0 50 DIAA CCCCc1c(C)nc2ccccc2c1SCCC(=O)O 2333421 JQBZUYFFOMONBK-UHFFFAOYSA-N 303.427 4.453 0 50 DIAA O=Cc1cn(Cc2cccc(Br)c2)c2ccccc12 2558364 PSPUCTNWXJAVAM-UHFFFAOYSA-N 314.182 4.265 0 50 DIAA COc1ccccc1OCCCCCCc1c(C)n[nH]c1C 2885544 JJKAJIDHJQHRSL-UHFFFAOYSA-N 302.418 4.217 0 50 DIAA CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 8612465 YLFRRPUBVUAHSR-VTLVALNESA-N 314.469 4.435 0 50 DIAA biogenic CC(=O)c1cccc(NC(=S)N2c3ccccc3C[C@H]2C)c1 13519537 QTSRZGPCSXQDEZ-GFCCVEGCSA-N 310.422 4.037 0 50 DIAA Cc1ccsc1CN(Cc1cccc(O)c1)Cc1ccccn1 55369256 PHFHPBAWVQLUJL-UHFFFAOYSA-N 324.449 4.360 0 50 DIAA Cc1ccc2[nH]c(C(=O)N(C)[C@@H](C)c3nccs3)c(C)c2c1 67934153 JSVGDLYXAZMDNY-LBPRGKRZSA-N 313.426 4.074 0 50 DIAA C[C@@H](NCc1ccccc1Oc1ccccc1)c1ccnn1C 192777455 CAEQASJGKOTNQZ-OAHLLOKOSA-N 307.397 4.063 0 50 DIAA CC(C)C[C@H]1CCCCCN1C(=O)c1coc(C2CCC2)n1 194441284 DVETWCBWKCSBKR-OAHLLOKOSA-N 304.434 4.373 0 50 DIAA C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccco1)c1ccc2c(c1)CCCC2 240534562 GOOFIQYVTAQVSG-MORSLUCNSA-N 309.409 4.139 0 50 DIAA C[C@@H]1[C@@H](NC(=O)c2ccccc2Br)CCC[C@H]1C 245264668 DSLGRQCCJXUQJF-SUNKGSAMSA-N 310.235 4.004 0 50 DIAA Cc1ccc([C@@H]2CCCN2C(=O)CCCc2cccs2)o1 265254590 HKTCWHGXMNIMPM-HNNXBMFYSA-N 303.427 4.336 0 50 DIAA c1ccc([C@@H]2C[C@H](c3noc(CC4CCC4)n3)[C@H]3CCCN23)cc1 299799605 UITORIBUKJGCKG-KSZLIROESA-N 323.440 4.105 0 50 DIAA C[C@@H](c1cccc(F)c1)c1noc([C@@H]2Cc3ccccc3CO2)n1 897070035 RTPUWQZEXZQWIY-SJCJKPOMSA-N 324.355 4.175 0 50 DIAA CCC1CCC(N[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)CC1 2325730460 VYSFNQODPFDJNB-SYJJWHGVSA-N 314.473 4.061 0 50 DIAA Cc1ccc(CSc2ncnn2Cc2ccc(C)cc2)cc1 37993 ZFMMVAAIAQZPNN-UHFFFAOYSA-N 309.438 4.236 0 50 DIAA CCc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1 63568 WEHPXFWEUSDRBN-UHFFFAOYSA-N 318.829 4.029 0 50 DIAA Cc1csc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)n1 376541 VSLDECAEQZTDRX-JXMROGBWSA-N 300.427 4.401 0 50 DIAA Cc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)Nc3ncnn32)cc1 406785 ODWSPKDUUDFACC-DLBZAZTESA-N 324.815 4.386 0 50 DIAA Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)c(Cl)c1 458069 WOVFDSGJUDNXSY-UHFFFAOYSA-N 303.833 4.203 0 50 DIAA COc1ccc(-c2noc(-c3cc(C)cc(C)c3)n2)cc1OC 496714 HFLYWBXCARIYJY-UHFFFAOYSA-N 310.353 4.038 0 50 DIAA aggregator O=Cc1cc(C(=O)c2ccc(F)cc2)n2c1sc1ccccc12 1060595 VXLWKZMCQHJWGE-UHFFFAOYSA-N 323.348 4.337 0 50 DIAA CCCCOc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1 2750243 YIRSGFJYINMLRB-HNNXBMFYSA-N 309.409 4.457 0 50 DIAA CC[C@@H](C)NC(=O)c1ccc(COc2ccc(Cl)cc2)o1 2763528 LCUBMSFKTXZQGU-LLVKDONJSA-N 307.777 4.040 0 50 DIAA Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)cc(C)c2)c1 2844189 NPYCTUFXGNJMGE-UHFFFAOYSA-N 324.424 4.278 0 50 DIAA COc1cc(C)ccc1OCCOc1ccccc1OC(C)C 2986847 HEMXJHBHLNBOCE-UHFFFAOYSA-N 316.397 4.249 0 50 DIAA COc1ccc(OC)c2c(C)cc(N3CCCCCCC3)nc12 5006565 VBOUNIHCKHWLNU-UHFFFAOYSA-N 314.429 4.331 0 50 DIAA O=C1C[C@@H](c2cccs2)Cc2nc(Nc3ccccc3)ncc21 9969152 XOVDNMHYUWXTPH-LBPRGKRZSA-N 321.405 4.194 0 50 DIAA Cc1ccc(C)c(NC(=O)c2ccc(CN3CCCC3)cc2)c1 10339141 RZLJXJNIYLCBKE-UHFFFAOYSA-N 308.425 4.152 0 50 DIAA Fc1ccccc1-c1noc2c1CN(Cc1cccs1)CC2 14965142 RELACUTWZOXUKH-UHFFFAOYSA-N 314.385 4.101 0 50 DIAA O=C(Nc1ccc(Cl)cn1)Nc1ccc(Cl)cc1F 20435915 GBYSDZGHBVOWRH-UHFFFAOYSA-N 300.120 4.172 0 50 DIAA CCc1cnc(NCc2cccnc2Oc2ccccc2C)nc1 67770819 RPFINRCYFRODLO-UHFFFAOYSA-N 320.396 4.147 0 50 DIAA CO[C@@H](C)c1nc(CNc2c(F)cccc2Cl)cs1 193104320 KXFYCVKDCQEFIB-QMMMGPOBSA-N 300.786 4.255 0 50 DIAA CO[C@@H]1CCC[C@@H]1N[C@H](C)CC(C)(C)c1c[nH]c2ccccc12 225413473 ATOQGYVKUHKFHI-MDASCCDHSA-N 314.473 4.381 0 50 DIAA CCCc1nc(CN2CCCC[C@@H]2c2nccn2CC)cs1 225520162 QPNVEHZKZHSDJS-OAHLLOKOSA-N 318.490 4.039 0 50 DIAA Cc1nc2ccccc2nc1CN1CC[C@H](C)[C@@H]2CCCC[C@H]21 230215276 ODBXLKDHBXNKCO-DKICVRJWSA-N 309.457 4.339 0 50 DIAA C[C@H](c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1)c1cccs1 299751090 PLDZEGNRRLQXSU-GVXVVHGQSA-N 306.431 4.202 0 50 DIAA Cc1nc2c(c(-c3cccc([C@@H](C)N4CCCC4)c3)n1)CCC2 426511981 CIHMRPSCNBVTME-CQSZACIVSA-N 307.441 4.098 0 50 DIAA Cc1cc(C[C@H](C)N[C@H](c2ccc(C)o2)C2CCCC2)n[nH]1 678807733 JGFNMTGGNACQEB-SGTLLEGYSA-N 301.434 4.072 0 50 DIAA O=C(O)[C@H]1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)CC1 725538338 BQCQUSWZXHRQBW-MXVIHJGJSA-N 323.436 4.332 0 50 DIAA C/C(=C\C(=O)O[C@@H](C)c1ccncc1)c1cccc(Cl)c1 757713713 MUSWDTAYGHMSAL-XSNHNAGMSA-N 301.773 4.443 0 50 DIAA Cc1cc([C@@H](C)NCc2cc(OC3CCC3)ccn2)c(C)o1 1775994699 NRLOPYRZFVGIIG-CYBMUJFWSA-N 300.402 4.074 0 50 DIAA O=C(Nc1ccc(C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1 22949 FVTHEGNIBCXLFB-UHFFFAOYSA-N 324.258 4.048 0 50 DIAA COc1c(Cl)ccc(Cl)c1C(=O)N[C@H](C)c1ccccc1 94895 FJTMGHNVRBMXIP-SNVBAGLBSA-N 324.207 4.493 0 50 DIAA COc1cccc(Nc2ncccc2C(=O)Nc2ccccc2)c1 110299 FFAWDCJMENBFIY-UHFFFAOYSA-N 319.364 4.086 0 50 DIAA COc1cccc(NC(=O)CSCc2ccccc2Cl)c1 449932 RYHRDGWANXQVLU-UHFFFAOYSA-N 321.829 4.221 0 50 DIAA Fc1ccc(NC2CCN(Cc3ccccc3)CC2)cc1F 758131 GMGIXYWKFNMAAW-UHFFFAOYSA-N 302.368 4.041 0 50 DIAA Cc1ccc2oc(-c3cc(NC(=O)C(C)C)ccc3O)nc2c1 1207776 LOGLEAVPPIRLFC-UHFFFAOYSA-N 310.353 4.103 0 50 DIAA O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1ccco1 1238698 LMQKIWHZTIQKJA-UHFFFAOYSA-N 309.350 4.137 0 50 DIAA CCCCC1CCC(C(=O)Nc2nnc(CCC)s2)CC1 2866576 CSMAYCVQUFNRAA-UHFFFAOYSA-N 309.479 4.426 0 50 DIAA COc1cc(C)ccc1OCCCOc1cc(C)cc(C)c1 2985359 ORUBWTZXFZVLPO-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccs1 4842610 YPRMZQJHBPNXGS-UHFFFAOYSA-N 321.361 4.204 0 50 DIAA Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O 6557091 GVKVZNZXUONQJU-UHFFFAOYSA-N 320.266 4.493 0 50 DIAA O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1cccc(F)c1 9096390 GSEDVWPZGDXHHR-UHFFFAOYSA-N 316.351 4.207 0 50 DIAA O=c1c2ccc(-c3ccccc3Cl)nc2[nH]n1-c1ccccc1 32094467 HTTZVNKTNXLVBY-UHFFFAOYSA-N 321.767 4.034 0 50 DIAA C[C@H](Nc1cccc(C[S@](C)=O)c1)c1ccc(F)c(F)c1 170592759 BJBGLRNQBFQGKR-MQJDWESPSA-N 309.381 4.016 0 50 DIAA c1cc(CCc2nc(-c3ccc(N4CCCCC4)cc3)no2)co1 177004341 CTNJERRVAJNHPL-UHFFFAOYSA-N 323.396 4.105 0 50 DIAA O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)nc1 238855009 QCWYCVUMIAOCAK-UHFFFAOYSA-N 319.360 4.018 0 50 DIAA CCCn1nc(C)c(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)c1C 252549311 RDOANPOTAAKDIS-IRXDYDNUSA-N 317.477 4.095 0 50 DIAA CC(C)c1ccc(CCN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)cc1 263511866 NPLUFCMIFDTJNH-QRVBRYPASA-N 315.457 4.070 0 50 DIAA CC[C@@H]1C=CCN1C(=O)Nc1cccc(SC(F)(F)F)c1 299772842 CKCFOLUMHSSWPE-LLVKDONJSA-N 316.348 4.481 0 50 DIAA O=C(Nc1n[nH]c2cc(Cl)ccc12)c1ccc2ncccc2c1 1875246231 BTKQQDCXBXHICD-UHFFFAOYSA-N 322.755 4.017 0 50 DIAA C[C@H](Cc1ccc2c(c1)CCC2)NCc1cc(F)ccc1F 1875330266 VMUUKFIOHTYIAD-CYBMUJFWSA-N 301.380 4.174 0 50 DIAA Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1C 288429 OHWBJEJHCKCLBY-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA CC1(C)C[C@](C)(c2ccc(C(=O)O)cc2)c2cc(C(=O)O)ccc21 394593 CDZMWAHBQLPCHD-HXUWFJFHSA-N 324.376 4.070 0 50 DIAA in-vitro O=S(=O)(Oc1cccc2ccccc12)c1ccc(Cl)cc1 2057647 BDGXTVHMBYWKBL-UHFFFAOYSA-N 318.781 4.261 0 50 DIAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2ccccc2n1 5005624 RNCWBTKXEHVRMQ-UHFFFAOYSA-N 320.436 4.181 0 50 DIAA COc1cc(-c2nc(CN3CCCC[C@@H]3C)c(C)o2)ccc1F 11765240 QJNSZYQPALCSCG-LBPRGKRZSA-N 318.392 4.172 0 50 DIAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1 13947733 BBWLRMNIGVBZHE-LLVKDONJSA-N 324.833 4.049 0 50 DIAA CCC[C@H](C)NC(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1 16649669 KRMXNOGMYIMLED-HNNXBMFYSA-N 324.424 4.166 0 50 DIAA Cc1cc(C)cc(NC(=O)N2CCC[C@@H]2c2c(C)noc2C)c1 33270527 KZJXXHLWFASZPR-MRXNPFEDSA-N 313.401 4.277 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2C(=O)O)cc1 40449476 JBIUMLRUCHFEDE-UHFFFAOYSA-N 313.353 4.399 0 50 DIAA in-vitro CC1=NN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C1 100662923 GEDPWGBSOCTDJR-UHFFFAOYSA-N 316.445 4.095 0 50 DIAA Cc1ccc([C@@H]2[C@H](C)CCCN2C(=O)Nc2ccncc2)cc1 121372153 BRDNABNHWFCSEI-QAPCUYQASA-N 309.413 4.395 0 50 DIAA Cc1csc(N(C(=O)c2csc3ccccc23)C2CC2)n1 151031056 YCJUPSNSZYJPMO-UHFFFAOYSA-N 314.435 4.475 0 50 DIAA CCNc1ccc(NC(=O)C[C@H](C)c2c[nH]c3ccccc23)cn1 1456642462 WSUCVKDBYJBXBL-ZDUSSCGKSA-N 322.412 4.127 0 50 DIAA Fc1ccc2scc(CNCc3cnn(C4CCC4)c3)c2c1 2325820504 LVQOVLWPZJWGFF-UHFFFAOYSA-N 315.417 4.252 0 50 DIAA COc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2OC)cc1 452578 QUKGQTGJYKJDBU-BJMVGYQFSA-N 317.772 4.009 0 50 DIAA CC[C@H](NC(=O)c1ccccc1Br)c1ccccc1 1124411 DROHQLCMPSMWJO-HNNXBMFYSA-N 318.214 4.330 0 50 DIAA O=C(N[C@H](Cc1ccccc1)c1ccccc1)c1ccccc1 1188826 DTFLPXXUBDQAKE-HXUWFJFHSA-N 301.389 4.400 0 50 DIAA NC(=O)[C@@H](c1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1 2173564 CQNVIGGYUXKNSD-SFTDATJTSA-N 315.416 4.282 0 50 DIAA Clc1ccc(CCN2COc3ccc(Cl)cc3C2)cc1 20529044 PSYSOHFJJQZPOK-UHFFFAOYSA-N 308.208 4.388 0 50 DIAA COc1ccc([C@H]2CCCN2C(=O)Nc2ccccc2C)cc1 36620914 SXZLOROSRRIIPZ-GOSISDBHSA-N 310.397 4.373 0 50 DIAA CC[C@@H](C)N(C(=O)Cc1ccc(O)c(Cl)c1)C1CCCC1 55404885 PIXNUWBMYGVRLZ-GFCCVEGCSA-N 309.837 4.158 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@H]2c2cc(C(C)C)no2)cc1 64985056 TUHPXFKHXOLWHD-INIZCTEOSA-N 313.401 4.475 0 50 DIAA Fc1ccccc1CNc1nc(C(F)(F)F)nc2ccccc12 71195427 VKRRYSQOUSFHDR-UHFFFAOYSA-N 321.277 4.400 0 50 DIAA COc1ccc(-c2ccnc3c(-c4ccc(F)cc4)cnn23)cc1 72119271 YJEXGCIKVQTMCI-UHFFFAOYSA-N 319.339 4.211 0 50 DIAA c1cncc(-c2nccn2CCc2csc3c2CCCC3)c1 77285952 IYIRMSRPUJSLOR-UHFFFAOYSA-N 309.438 4.128 0 50 DIAA CN(Cc1cccc2ncccc12)C(=O)CCCc1cccs1 77394203 DLNCAULTRKJCHH-UHFFFAOYSA-N 324.449 4.278 0 50 DIAA CCc1ccc([C@H](C)NCc2ccnc(N3CCCCC3)c2)o1 162486468 UNEJMBTWKPBBFX-HNNXBMFYSA-N 313.445 4.078 0 50 DIAA CN(C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253500223 ZSTQCIVAAMTXKR-UPYGWULESA-N 319.533 4.320 0 50 DIAA biogenic O=C(Nc1ccccc1)N1CCCC[C@@H]1CCc1ccccn1 299783936 RJVYHBVEPQWTFK-GOSISDBHSA-N 309.413 4.101 0 50 DIAA Cc1nc(N[C@@H](C)c2cncc(F)c2)c2c(C)c(C)sc2n1 413397680 QLBIOKXNBIBTLP-VIFPVBQESA-N 316.405 4.324 0 50 DIAA CC1(C)C[C@@H](c2nc(-c3ccccc3)no2)c2ccccc2O1 904238743 DHFQZLCSUOVHML-OAHLLOKOSA-N 306.365 4.430 0 50 DIAA Clc1ccc2sc(C=Cc3cn(C4CCC4)nn3)nc2c1 1857530205 YPAJSWSFVUEOMB-UHFFFAOYSA-N 316.817 4.437 0 50 DIAA CCc1nc([C@H](C)NCc2sc(Cl)nc2Cl)cs1 1875275204 ADIYGIALZWTTOI-LURJTMIESA-N 322.286 4.320 0 50 DIAA Cc1ccccc1-c1cnc(NC(=O)/C=C/c2ccncc2)s1 2325742231 ZDEMIEZYJMPBLQ-VOTSOKGWSA-N 321.405 4.165 0 50 DIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1 442219 PYPUQTVXKLFBEF-MRXNPFEDSA-N 303.789 4.445 0 50 DIAA Cc1ccc([C@H](C)NC(=O)c2ccc(Br)o2)cc1C 2763901 YFQCUBORORXYMF-NSHDSACASA-N 322.202 4.150 0 50 DIAA COc1ccc(C)cc1NC(=O)c1ccc(OCC(C)C)cc1 4841980 AECBKQGVACOTMT-UHFFFAOYSA-N 313.397 4.291 0 50 DIAA O=C(Nc1cccc(Cl)c1)Nc1nnc(C2CCCC2)s1 8743259 VIIGHNARFRWDDF-UHFFFAOYSA-N 322.821 4.493 0 50 DIAA O=C(CCCc1ccccc1)Nc1nnc(-c2ccccc2)s1 17056613 ASWGWQDQGKJMHP-UHFFFAOYSA-N 323.421 4.167 0 50 DIAA FC(F)(F)CCCN(Cc1ccsc1)C[C@H]1CCCO1 55183146 VLKUXFMSEDWAHJ-CYBMUJFWSA-N 307.381 4.072 0 50 DIAA Clc1ccc(-c2ccnc3nc(-c4ccccc4)nn23)cc1 71385426 HQIVIDAPEYWYMP-UHFFFAOYSA-N 306.756 4.112 0 50 DIAA CCc1nn(C)c(Cl)c1CN1CCC[C@H]1c1ccc(F)cc1 72163764 ZTKANPFONPGDRK-INIZCTEOSA-N 321.827 4.112 0 50 DIAA c1ccc(Oc2ccccc2-c2nc([C@H]3CCOC3)no2)cc1 96153602 JHRXWQGCIJIWPB-ZDUSSCGKSA-N 308.337 4.033 0 50 DIAA CCCCOc1ccc(C(=O)Cc2nc3ccccc3o2)cc1 390355916 ZIZKGXRTMASHJC-UHFFFAOYSA-N 309.365 4.432 0 50 DIAA Cc1ccc(C(C)(C)CNCc2cnc3ccsc3c2)nc1 2325758172 WXCLXPAAZQXDTQ-UHFFFAOYSA-N 311.454 4.067 0 50 DIAA CCCCc1ncc(NC(=O)c2csc(C)c2CC)c(C)n1 2325840540 FDOBAVZOVXRHLP-UHFFFAOYSA-N 317.458 4.312 0 50 DIAA COc1cccc2c1OC(c1ccccc1)(c1ccccc1)O2 392983 ITMRVAMLLUJSPT-UHFFFAOYSA-N 304.345 4.368 0 50 DIAA CC(=O)c1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 452270 IJPYOYYIBWOGGA-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA C[C@@H](Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 859675 XJKNMKVSYAYKEN-CYBMUJFWSA-N 324.405 4.216 0 50 DIAA COc1ccc(C)cc1NC(=O)CSc1ccc(C)cc1 1099315 DJYCVRRVBUFERN-UHFFFAOYSA-N 301.411 4.043 0 50 DIAA Cc1cccc(N[C@@]2(c3ccccc3)OC(=O)c3ccccc32)c1 3880777 UIIJCPCYKKGOEX-NRFANRHFSA-N 315.372 4.479 0 50 DIAA CCC(=O)Oc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 4869066 HQWCRWWTMXLCTK-UHFFFAOYSA-N 317.772 4.216 0 50 DIAA CC(C)=CCC[C@H](C)CN1CCN(c2ccccc2F)CC1 4981099 QDQLEXKTZREFBL-KRWDZBQOSA-N 304.453 4.330 0 50 DIAA Cc1cc2ncc(NC(=O)Nc3cccc(F)c3)nc2cc1C 6189417 ANOGMMJBVUXMPG-UHFFFAOYSA-N 310.332 4.030 0 50 DIAA Cc1ccc(F)c(C(=O)NC2(c3ccccc3)CC2)c1Cl 244716028 LHAIUGVOMADNSC-UHFFFAOYSA-N 303.764 4.207 0 50 DIAA CCCOc1c(Cl)cccc1NC(=O)c1scnc1C 952861018 WKJWRORWRJVEEG-UHFFFAOYSA-N 310.806 4.146 0 50 DIAA FC1(F)C[C@H]1Cn1ccnc1-c1cnc(-c2ccccc2)s1 1857702920 IMUJQGPYZNGSQU-LBPRGKRZSA-N 317.364 4.329 0 50 DIAA Fc1ccc(C2=CC[C@H](NCc3ccnc4[nH]ccc34)CC2)cc1 2325728925 BRDWMBOJQCHKGK-SFHVURJKSA-N 321.399 4.428 0 50 DIAA Cc1ccccc1COc1ccc2c3c(c(=O)oc2c1)CCC3 1164909 IWRWSVPQIZJBJT-UHFFFAOYSA-N 306.361 4.169 0 50 DIAA CSc1cccc(NC(=O)Oc2ccc(C(C)=O)cc2)c1 2165387 YAQQFCYFSSIVGU-UHFFFAOYSA-N 301.367 4.222 0 50 DIAA COCCn1c(-c2cccc(C)c2)nc(=S)c2c1CCCC2 2874596 PCSJNPGCVMTZOZ-UHFFFAOYSA-N 314.454 4.113 0 50 DIAA O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2C=CCCCC[C@@H]12 18083596 MUOAMSRGVNMLCR-RRFJBIMHSA-N 320.230 4.380 0 50 DIAA Cc1noc(C)c1CCN1CCC[C@H](c2ccc(Cl)cc2)C1 19744037 WMGVBQPNJUDNKT-INIZCTEOSA-N 318.848 4.367 0 50 DIAA c1ccc(Cn2ccc(-c3cccc(-c4nccs4)c3)n2)nc1 20452735 ITBHDSMKFMTCBG-UHFFFAOYSA-N 318.405 4.117 0 50 DIAA O=c1c(CNc2ccc(F)c(F)c2)coc2ccc(Cl)cc12 23282517 HSRIRCXSYZVMQV-UHFFFAOYSA-N 321.710 4.337 0 50 DIAA O=C(c1[nH]c2ccc(Cl)cc2c1-c1ccccc1)N1CCC1 72478979 WEKFJZFRQFDNBT-UHFFFAOYSA-N 310.784 4.334 0 50 DIAA CC(C)c1nccn1CC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 170613024 SHBWTFHTPQLBLI-HNNXBMFYSA-N 321.465 4.044 0 50 DIAA C[C@H](N(C)Cc1csc(COc2ccccc2)n1)C1(C)CC1 177222272 PQQHUNRPGKMLGP-AWEZNQCLSA-N 316.470 4.343 0 50 DIAA Fc1cc(NC2CCN(c3ccccn3)CC2)ccc1C1CC1 252495377 OPEAIOFXIUTFLK-UHFFFAOYSA-N 311.404 4.179 0 50 DIAA O=C(c1ccn(C2CCCC2)n1)N1CCCC[C@@H]2CCCC[C@@H]21 252532869 FJCCQXHUKZSPCI-YJBOKZPZSA-N 315.461 4.183 0 50 DIAA Cc1ccccc1-c1cccc(CN2CCCC[C@@H]2C(=O)O)c1 263449231 ZANQSRUICGYQOR-LJQANCHMSA-N 309.409 4.101 0 50 DIAA CC[C@H](NC1CCN(c2ccc(C)cc2)CC1)c1cccnc1 1506417491 KOIMNCWEHCQUDJ-FQEVSTJZSA-N 309.457 4.100 0 50 DIAA CN(C)Cc1ccc([C@@H]2CCCN2c2ncccc2Cl)cc1 1529181847 QIGTWLIHFHQXOL-KRWDZBQOSA-N 315.848 4.138 0 50 DIAA C[C@H](NC1=NC[C@H]2CC[C@@H](C)CN12)c1ccc(C(C)(C)C)cc1 2325863386 HVSWTHSOWRDFQL-RVKKMQEKSA-N 313.489 4.105 0 50 DIAA O=C(CSc1ccc(Cl)cc1)N1CCCc2ccccc21 149407 AHCYZBZRGRXYJK-UHFFFAOYSA-N 317.841 4.412 0 50 DIAA COc1ccc(OC)c(NCc2c(OC)ccc3ccccc23)c1 279955 NYQKJEJGILYHST-UHFFFAOYSA-N 323.392 4.478 0 50 DIAA CCOc1ccc(OCC)c(NC(=O)Nc2ccccc2C)c1 401532 UOVFMXVZCAPJMH-UHFFFAOYSA-N 314.385 4.436 0 50 DIAA Cc1cc(C)c2nc(NC(=O)c3ccc(F)c(F)c3)sc2c1 440608 GHVULIHIMVRBEB-UHFFFAOYSA-N 318.348 4.444 0 50 DIAA c1ccc(-c2nnc(OCc3cccnc3)c3ccccc23)cc1 525320 FXBFPDZLJOYWDW-UHFFFAOYSA-N 313.360 4.271 0 50 DIAA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(F)cc2F)cc1 555068 GNPIYCYUYIJGOU-LLVKDONJSA-N 307.365 4.393 0 50 DIAA Cc1occc1-c1nc(-c2ccc(Br)cc2)no1 6697877 DVGNDXLOJYAVHW-UHFFFAOYSA-N 305.131 4.068 0 50 DIAA COc1ccc(OCCCn2c(C)nc3cc(C)c(C)cc32)cc1 8614179 RRNVXCGTHCPFKZ-UHFFFAOYSA-N 324.424 4.439 0 50 DIAA CCCC[C@H]1CN(Cc2cccc(C)n2)Cc2ccccc2O1 12152047 ZGAGXPARIIUOOR-IBGZPJMESA-N 310.441 4.343 0 50 DIAA COc1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C)c1 13326893 CKQUAVDWZCCSQX-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA C[C@H](c1nccs1)N(C)Cc1ccc(CCC(C)(C)O)cc1 72432086 ZELPAHONCFWXBF-CQSZACIVSA-N 318.486 4.040 0 50 DIAA Cc1ccc2[nH]c(C(=O)N3CCC[C@H]3c3ccccn3)c(C)c2c1 91998143 ZYXWHDMUGSNDCB-SFHVURJKSA-N 319.408 4.157 0 50 DIAA Cc1cnccc1NC(=O)NC1(c2ccc(Cl)cc2)CCC1 120996655 MSTRSZXELIVEQO-UHFFFAOYSA-N 315.804 4.244 0 50 DIAA C[C@@]12CC[C@@H]3[C@@](CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]43C)(CC1=O)C2 201123058 KFVUFODCZDRVSS-LMYCGTSZSA-N 318.457 4.443 0 50 DIAA Cc1ccc(-c2ccc(C(=O)N3C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3)cc2)o1 215387411 CPSCWYMLODSNLL-QGFMHUBQSA-N 321.420 4.373 0 50 DIAA Fc1cc2nc(-c3ccc(Oc4cnccn4)cc3)[nH]c2cc1F 438826297 CLMVWBQICXCHKK-UHFFFAOYSA-N 324.290 4.090 0 50 DIAA Oc1ccc(OC(F)(F)F)cc1-c1ccc2c(O)nccc2c1 534649183 RTDWATKKVWFDKE-UHFFFAOYSA-N 321.254 4.212 0 50 DIAA Cc1cc(C(=O)Nc2ccccc2)nc(-c2ccc(Cl)cc2)n1 1350773859 UKOKMYMRJGJRGH-UHFFFAOYSA-N 323.783 4.358 0 50 DIAA CC[C@]12C[C@H]1CN(C(=O)c1cccc(-c3ccc(OC)cc3)c1)C2 1772808623 WIYOGCZQFIHUSI-GHTZIAJQSA-N 321.420 4.234 0 50 DIAA COc1cnccc1[C@@H](C)Nc1ccc2nc(C3CC3)oc2c1 1857528994 WCRVAKZWVSVPFT-LLVKDONJSA-N 309.369 4.282 0 50 DIAA Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1Br 38641 XYAUYTUVZFCRDC-UHFFFAOYSA-N 318.214 4.030 0 50 DIAA COc1cc(C=O)ccc1OCc1c(Cl)cccc1Cl 151804 GYXPQXNHHNIMSS-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA COc1ccc(/C=C/C(=O)Nc2ccc(F)c(Cl)c2)cc1 318873 JGWUQTBCUCTPMT-RUDMXATFSA-N 305.736 4.140 0 50 DIAA OC[C@H](CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12 395216 WGBUYPUFZUPNQF-HNNXBMFYSA-N 304.393 4.358 0 50 DIAA in-vitro COc1ccc(SC(=O)Nc2cc(OC)ccc2OC)cc1 400341 AKAAVAWWYVTBIK-UHFFFAOYSA-N 319.382 4.037 0 50 DIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1nc(C)c(C)s1 475157 AYJBDJRTVLOZET-SNVBAGLBSA-N 324.833 4.128 0 50 DIAA Fc1cccc(COc2ccccc2C(=S)N2CCCC2)c1 615584 JXYOVVNYWLQCIP-UHFFFAOYSA-N 315.413 4.176 0 50 DIAA Cc1ccc(-c2cc(C(=O)N3[C@H](C)CC(C)C[C@H]3C)no2)cc1 815103 JGMWRXZXGQCDEH-HUUCEWRRSA-N 312.413 4.299 0 50 DIAA CCOc1ccccc1NC(=O)COc1cc(C)cc(C)c1C 2825100 ZHALUIPVYBMIHA-UHFFFAOYSA-N 313.397 4.028 0 50 DIAA Cc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1C 2950845 XVOIFTZTOHWDCZ-UHFFFAOYSA-N 318.214 4.247 0 50 DIAA CCC(=O)Nc1cc(-c2nc3ccccc3s2)ccc1OC 4841239 WXVMUGLLIVCGOA-UHFFFAOYSA-N 312.394 4.320 0 50 DIAA CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cccc(Cl)c1Cl 5729587 SXXGGFSUGFMPFD-VBNZEHGJSA-N 314.256 4.291 0 50 DIAA C[C@H]1CCC[C@@H](C)N1C(=O)Nc1ccccc1Br 13746098 WQDDVCOCULEYHJ-PHIMTYICSA-N 311.223 4.244 0 50 DIAA CC[C@@H]1CCc2sc(C(=O)N[C@@H](C)c3ccncc3)cc2C1 16602974 QJXHXKPITHZZRI-QWHCGFSZSA-N 314.454 4.149 0 50 DIAA CCCCN(C(=O)c1ccc(CN(C)C)o1)C1CCCCCC1 55344043 QYYDKCBRSOUGEK-UHFFFAOYSA-N 320.477 4.306 0 50 DIAA CC(C)C[C@@H](O)C1CCN(Cc2ccc(F)cc2Cl)CC1 77340264 LAXSFRQVBBRGDX-QGZVFWFLSA-N 313.844 4.098 0 50 DIAA C[C@H]1C2=C([C@H]3CC[C@H]2C3)[C@H](C)C[C@@H]1S(=O)(=O)c1ccccc1 101002977 FTJRACLRIHXNNT-KDEOKCCVSA-N 316.466 4.231 0 50 DIAA CCN(CC)C(=O)c1ccc(-c2cc(F)ccc2C(C)=O)cc1 426728270 LMNAYIXZXFJGKU-UHFFFAOYSA-N 313.372 4.177 0 50 DIAA COC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 602993613 WUJXGAWRFBOHQR-UHFFFAOYSA-N 304.651 4.405 0 50 DIAA C=Cc1cccc(CN2CCC([C@H](O)c3cccs3)CC2)c1 952961412 HNGFGTDGPHIBRK-IBGZPJMESA-N 313.466 4.337 0 50 DIAA O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c2cccnc12 1126467705 YPZHAKPGPRDZPW-UHFFFAOYSA-N 320.245 4.044 0 50 DIAA Cc1ccc([C@@H]2C[C@H](C)N(c3ccnc4cnccc34)C2)cc1 2325703867 HTQKXPYZHYQBOF-DOTOQJQBSA-N 303.409 4.321 0 50 DIAA CC(C)c1ccsc1C(=O)N=c1cc(CC(C)(C)C)o[nH]1 2325840768 PKPXFZLLWOLSTR-UHFFFAOYSA-N 306.431 4.122 0 50 DIAA O=C(OCc1ccc(OCC2CC2)cc1)c1cncc(C2CC2)c1 2325855216 MUEVYCZHMRVXBQ-UHFFFAOYSA-N 323.392 4.105 0 50 DIAA Cc1cc(=O)oc2cc(OCc3ccc(F)cc3)c(Cl)cc12 37999 PNVXSMYMQKEQMR-UHFFFAOYSA-N 318.731 4.473 0 50 DIAA CC[C@H](C)OC(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1 238496 IVZMXWBCICHAOQ-ZDUSSCGKSA-N 312.365 4.234 0 50 DIAA CCC[C@@H](C)c1s/c(=N/C(=O)c2ccccc2)n(C)c1C 406230 LDDZPJIBQDKQIQ-PFFGMESJSA-N 302.443 4.040 0 50 DIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1[C@@H](C)CCC[C@H]1C 475269 GJLVHYUEFZNZMG-MJBXVCDLSA-N 309.837 4.205 0 50 DIAA COc1cc(C)ccc1OCCOc1c(C)ccc(C)c1C 2985690 JBTOQOBXPHHDDO-UHFFFAOYSA-N 300.398 4.387 0 50 DIAA O=C(CN1CCCCC1)Nc1c(Cl)cc(Cl)cc1Cl 4183405 HHJXKIADMKGUND-UHFFFAOYSA-N 321.635 4.071 0 50 DIAA Cc1ccc(C)c(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1 4981226 HLHMERMDTZCCDJ-UHFFFAOYSA-N 324.512 4.250 0 50 DIAA COc1cccc([C@@H](C)NC(=S)Nc2cccc(C)c2)c1 6967555 ZNVPCSZJDIAFNI-CYBMUJFWSA-N 300.427 4.051 0 50 DIAA C[C@H]1CN(CCCCSc2ccc(Cl)cc2)C[C@@H](C)O1 13153554 XTAGUVIWDFNXPH-OKILXGFUSA-N 313.894 4.322 0 50 DIAA COc1ccc(Cl)cc1NC(=S)Nc1ccccc1F 13519955 AGZGXFFVXGTAGS-UHFFFAOYSA-N 310.781 4.297 0 50 DIAA Cc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCC3)cc1 15952563 RPVIDRATGHJBNB-UHFFFAOYSA-N 309.820 4.340 0 50 DIAA Cc1n[nH]c(-c2ccc(-n3ccnc3C3CCCCC3)cc2)n1 71759321 OZRUVFQYQKBCFB-UHFFFAOYSA-N 307.401 4.014 0 50 DIAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1cc(C(C)C)on1 82157715 YPTNPIXGVGSNSF-INIZCTEOSA-N 315.417 4.197 0 50 DIAA O=C1CC2(CCCC2)CN1Cc1ccc(C(F)(F)F)cc1F 95517467 MYDAZTLFUMASDQ-UHFFFAOYSA-N 315.310 4.137 0 50 DIAA C[C@H](c1ccc(-c2ccc(NC3CCCC3)nn2)cc1)N(C)C 97766387 VLTVFCSPBJMICS-CQSZACIVSA-N 310.445 4.121 0 50 DIAA CCCCN(C(=O)c1coc(Br)c1)[C@H](C)CC 119721834 HRNLTKKYOUBZDJ-SNVBAGLBSA-N 302.212 4.083 0 50 DIAA CO[C@H](C(=O)Nc1ncccc1-c1ccccc1)c1ccccc1 185326265 SSDNJTUIFHDQNM-SFHVURJKSA-N 318.376 4.075 0 50 DIAA Clc1cc(NCc2cncs2)ccc1Br 193641621 JUVDXTILEOSGPT-UHFFFAOYSA-N 303.612 4.171 0 50 DIAA CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cc(C2CC2)on1 194977148 XSSOOQHOULURTB-AEFFLSMTSA-N 324.424 4.350 0 50 DIAA O=C(c1occc1Br)N1[C@H]2CC[C@H]1c1ccccc12 225459411 NRGHROSQZRCFOK-STQMWFEESA-N 318.170 4.074 0 50 DIAA CCC(CC)(CC)CNCc1cc(O)ccc1Br 315497363 XTONFXCTQFYIOE-UHFFFAOYSA-N 314.267 4.461 0 50 DIAA C[C@H](c1ccc(-c2nnc(O)c3ccccc23)cc1)N1CCCC1 534637691 HQOOJVVUCQOEKI-CQSZACIVSA-N 319.408 4.159 0 50 DIAA Cc1ccc2c(c1)C(=O)N(C)[C@@H](c1ccc(C3CCC3)cc1)N2 639414190 KRTVHKBYUVKTPM-IBGZPJMESA-N 306.409 4.459 0 50 DIAA CC(C)(F)c1nnc(-c2ccc(COc3ccccc3)o2)o1 1327286033 UDDCEPBMRYZXBZ-UHFFFAOYSA-N 302.305 4.113 0 50 DIAA O=C(CCC1CCCCCC1)N1CCC(c2cnco2)CC1 1615546937 ITTQEGIETKCYND-UHFFFAOYSA-N 304.434 4.131 0 50 DIAA O=C(NCc1ccco1)[C@H](Sc1ccccc1)c1ccccc1 35559 PSPZLHVPXKCSTO-GOSISDBHSA-N 323.417 4.429 0 50 DIAA COc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1OC 112184 DIDMMVXYQYHILZ-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA Cc1cc(C)c(NC(=O)COc2cccc(Cl)c2)c(C)c1 121217 WIMMWBNVJSWELN-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CCCc1sc(NC(=O)c2ccco2)c(C(=O)OCC)c1C 284134 WRVIMBJEQYCOBE-UHFFFAOYSA-N 321.398 4.031 0 50 DIAA O=C(Nc1cccc2cccnc12)c1csc2c1CCCC2 288008 DHZRYXJFUFSVKZ-UHFFFAOYSA-N 308.406 4.427 0 50 DIAA Brc1c(OCCN2CCCC2)ccc2ccccc12 311523 TZTFNVRQHJPBGI-UHFFFAOYSA-N 320.230 4.077 0 50 DIAA Cc1oc(-c2nc3ccccc3n2C)cc1C(=O)c1ccccc1 442126 VMGGAACDBHAIPL-UHFFFAOYSA-N 316.360 4.373 0 50 DIAA aggregator Cc1cc(C)cc(NC(=S)NC(=O)c2ccc(C)c(C)c2)c1 457077 HXGUWPSHVJSFDS-UHFFFAOYSA-N 312.438 4.047 0 50 DIAA c1coc(C2=NN3[C@@H](C2)c2ccccc2OC32CCCCC2)c1 509623 KSKKQSBSECXBRH-INIZCTEOSA-N 308.381 4.484 0 50 DIAA CCCC(=O)NCc1nc2ccccc2n1[C@@H](C)c1ccccc1 617901 NMHCJMMQWAYCSP-HNNXBMFYSA-N 321.424 4.062 0 50 DIAA CCOc1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 2581163 YZUXMWWGIFJHOY-UHFFFAOYSA-N 316.225 4.012 0 50 DIAA CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)CCC3)c1 9196668 QBCBEQBJDZWUPT-UHFFFAOYSA-N 322.408 4.022 0 50 DIAA CCc1ccc(NC(=O)N2CCC[C@H]2c2c(C)noc2C)cc1 33270516 HBGRRNKJTZZJCO-INIZCTEOSA-N 313.401 4.223 0 50 DIAA CCCn1cc(-c2ccnc(N[C@H](C)c3ccccc3)n2)c(C)n1 48139978 WMALXVLTYVUDGE-CQSZACIVSA-N 321.428 4.232 0 50 DIAA CCc1oc2c(NC(=O)[C@H]3CC[C@@H](N)C3)cc(Cl)cc2c1C 72408757 WOAAUGAIYOEYNQ-CMPLNLGQSA-N 320.820 4.023 0 50 DIAA COc1ccc(-c2nccn2[C@H](C)CCc2ccco2)cc1O 72440856 BXGXVMJBZROHSU-CYBMUJFWSA-N 312.369 4.051 0 50 DIAA CCOC(=O)[C@H](c1ccc(Cl)c(Cl)c1)N1CCCCC1 96026365 AMMHHXZFLHYRLX-AWEZNQCLSA-N 316.228 4.084 0 50 DIAA COC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)c(F)c1 97757330 JYKGDLLYLRXFCJ-UHFFFAOYSA-N 314.234 4.178 0 50 DIAA O=C(O)CCCCCCNCc1cc(Cl)ccc1Cl 170612893 HUQLDEVVEZYMEH-UHFFFAOYSA-N 304.217 4.118 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C)C[C@@](C)(O)C=C[C@]34C)[C@@H]1CC[C@@H]2O 253596183 OETCOSLGEFSALY-VWIAZMDYSA-N 318.501 4.307 0 50 DIAA Nc1c(Cl)cc(Nc2ncnc3c(F)cccc23)cc1Cl 302791534 YMWKIHKZRRCUKE-UHFFFAOYSA-N 323.158 4.402 0 50 DIAA O=C(c1cc2ccncc2s1)N1CC2(CCC2)[C@H]1c1ccco1 456563972 JINLCHBWAISSCT-MRXNPFEDSA-N 324.405 4.257 0 50 DIAA O=C(O)c1c(-c2cccc(Br)c2)coc1C1CC1 725245376 CMJLANBXGMWRFO-UHFFFAOYSA-N 307.143 4.285 0 50 DIAA NCc1ccc(C(=O)Oc2ccc(Nc3ccccc3)cc2)cc1 2325841123 DKIORKLGAIGUCF-UHFFFAOYSA-N 318.376 4.108 0 50 DIAA Cc1ccc(-c2nnc(NC(=O)c3ccccc3C)s2)cc1 440177 MJIDPRBEWMTYMD-UHFFFAOYSA-N 309.394 4.074 0 50 DIAA COc1ccc(CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1 611056 KRLIGHSNJQZXCT-UHFFFAOYSA-N 324.302 4.036 0 50 DIAA CCOc1ccc(C(=O)NC2CCCCCCC2)cc1OCC 618436 GRDQLHZANDRMAW-UHFFFAOYSA-N 319.445 4.327 0 50 DIAA CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 1744683 XQFVUZKZROZNNP-UHFFFAOYSA-N 303.402 4.305 0 50 DIAA Cc1cc(OCc2cccc(F)c2)c2c3c(c(=O)oc2c1)CCC3 2553244 VUPJQQOBLQKSFW-UHFFFAOYSA-N 324.351 4.308 0 50 DIAA Cc1nnc(-c2cccc(C(F)(F)F)c2)nc1NC(C)(C)C 5533167 LMDNWAQQIFBVLT-UHFFFAOYSA-N 310.323 4.076 0 50 DIAA Cn1c(S)nnc1-c1sc2cc(Cl)ccc2c1Cl 17053647 WGLHVIGVPYKWSP-UHFFFAOYSA-N 316.238 4.292 0 50 DIAA Fc1cc(F)c2ncc(Br)c(Br)c2c1 41702026 PUCJXOCPUXUORV-UHFFFAOYSA-N 322.934 4.038 0 50 DIAA in-vitro Cc1ccc([C@H](C)CCCS(=O)(=O)C(C)(C)Cl)cc1 45070911 DXEFSJHKSWSNHV-CYBMUJFWSA-N 302.867 4.268 0 50 DIAA CC(C)n1cc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)cn1 66412286 ZDDCWMSTWLBJFP-UHFFFAOYSA-N 317.820 4.178 0 50 DIAA C[C@@H](c1cccc(-c2ccc(C(=O)O)cc2Cl)c1)N(C)C 67472623 SFKXWWHNXSAKAG-NSHDSACASA-N 303.789 4.328 0 50 DIAA COc1ccc(-c2n[nH]cc2-c2nc3ccc(C)cc3[nH]2)c(F)c1 72420069 FQLQKFFMWZWDBG-UHFFFAOYSA-N 322.343 4.076 0 50 DIAA c1cc(CN2CCC[C@@H](c3ccncn3)C2)cc(-c2ccco2)c1 97713503 ZRRQIEWVOAIHSC-GOSISDBHSA-N 319.408 4.116 0 50 DIAA Fc1cccc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)c1 104276707 DHMMQFBVMCMNCO-VQTJNVASSA-N 316.464 4.055 0 50 DIAA Cc1ccc(-c2nc(Cc3ncc(Cl)n3C)sc2C)cc1 122580816 UKIQAWJNQBEWGW-UHFFFAOYSA-N 317.845 4.405 0 50 DIAA CC[C@H]1C=CCN1C(=O)c1cccc(-c2ccc(NC)cc2)c1 299792374 DTHKWQYVUILAJD-IBGZPJMESA-N 306.409 4.186 0 50 DIAA c1ccc([C@H]2OCC[C@@H]2CNCc2cccc3cc[nH]c23)cc1 328633975 SYUBHRJYJFUQLT-UYAOXDASSA-N 306.409 4.035 0 50 DIAA Fc1c(-c2cccc([C@H]3COCCN3)c2)cccc1C(F)F 630054292 MSCROYOCEKBQNU-OAHLLOKOSA-N 307.315 4.091 0 50 DIAA O=C(c1[nH]c2ccccc2c1Cl)N1CC[C@@H](C2CCC2)C1 665679205 KCTZHRVDPJOOGX-GFCCVEGCSA-N 302.805 4.084 0 50 DIAA CCc1nsc(NCc2ccc(-c3scnc3C)cc2)n1 888095794 GSKCRWQYMKEJEE-UHFFFAOYSA-N 316.455 4.145 0 50 DIAA CSc1cccc(CN(C)Cc2cc(CN(C)C)cs2)c1 1506405707 BNWJXGKQCIXVGY-UHFFFAOYSA-N 320.527 4.164 0 50 DIAA OC1([C@@H]2CCCN2Cc2ccc(-c3ccc(Cl)cc3)o2)CC1 1772806506 YYDGGCFGZXVURP-KRWDZBQOSA-N 317.816 4.089 0 50 DIAA Cc1cc2c(s1)CC[C@@H]2NCc1ccc(-c2cnn(C)c2)cc1 2325778032 YGHWPHRFQYCBIB-SFHVURJKSA-N 323.465 4.234 0 50 DIAA CCOc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 42340 WJZQAVWAOJQPRI-UHFFFAOYSA-N 309.287 4.356 0 50 DIAA Clc1ccc(CNc2ccc3c(c2)OCCO3)c(Cl)c1 360041 MHBATHTUTYXJMY-UHFFFAOYSA-N 310.180 4.377 0 50 DIAA CCOC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl 438817 XWHZJHFAVVUDAJ-UHFFFAOYSA-N 305.182 4.393 0 50 DIAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C)c1C 618693 HXBKFKGENYBOBT-UHFFFAOYSA-N 323.845 4.374 0 50 DIAA CCc1cccc2c(CCNC(C)=O)c(-c3ccccc3)[nH]c12 2534158 OQPKKIVOKWKTLC-UHFFFAOYSA-N 306.409 4.076 0 50 DIAA C[C@H](NC(=O)c1ccccc1F)c1ccc(Br)cc1 3003665 WLZMYANZEVRVNW-JTQLQIEISA-N 322.177 4.079 0 50 DIAA CC(=O)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 4842335 BJQBASDJOOPACY-UHFFFAOYSA-N 300.745 4.415 0 50 DIAA O=c1c2c(-c3ccccc3)ccnc2[nH]n1-c1ccc(Cl)cc1 9547157 YHDDIZSJQYTJHO-UHFFFAOYSA-N 321.767 4.034 0 50 DIAA CC[C@H]1CCc2sc(C(=O)N[C@@H](C)c3ccncc3)cc2C1 16602976 QJXHXKPITHZZRI-STQMWFEESA-N 314.454 4.149 0 50 DIAA CCNc1nc(Nc2cccc(C(C)=O)c2)nc2ccccc12 41147372 LPRGJQGPZZRNAP-UHFFFAOYSA-N 306.369 4.008 0 50 DIAA O=C(NC[C@@H](Cc1ccccc1)c1ccccc1)c1ccccc1 202854885 HPHMDVQDILDFCC-OAQYLSRUSA-N 315.416 4.443 0 50 DIAA Cc1csc(CN(C)C(=O)Nc2ccc(C3CC3)c(F)c2)n1 240871448 IKPKGYMLWDQQKF-UHFFFAOYSA-N 319.405 4.132 0 50 DIAA Fc1ccc([C@H]2CCN2Cc2cncn2C2CCCCC2)cc1 243902108 BGCWIIWNUMHMLE-LJQANCHMSA-N 313.420 4.474 0 50 DIAA Cc1noc(-c2ccccc2)c1NC(=O)N1CCC[C@@](C)(F)C1 297140468 JQCICYZCCGEMPB-QGZVFWFLSA-N 317.364 4.006 0 50 DIAA c1sc(C2CCCCC2)nc1CN1CC[C@@]2(CCCOC2)C1 341995853 SJWGMHIFZYBRRF-SFHVURJKSA-N 320.502 4.193 0 50 DIAA Cc1cc(NC(=O)C2CCCCCC2)ccc1N1CCCC1=O 952973641 HJKSJNNSAFOQAY-UHFFFAOYSA-N 314.429 4.031 0 50 DIAA Cc1ccc(N)cc1C(=O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 1875287784 ZMVHLKQFBKUMEK-RTBURBONSA-N 318.420 4.038 0 50 DIAA Brc1ccc(-c2nnc(-c3ccccc3)o2)cc1 85624 CNLVYZSUMYQALH-UHFFFAOYSA-N 301.143 4.166 0 50 DIAA in-vitro CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1C 156941 PMRFWCJXRSRVPS-UHFFFAOYSA-N 319.360 4.326 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]1c1ccccc1 292500 XHLLVDGHRAJQTN-LSDHHAIUSA-N 305.299 4.448 0 50 DIAA Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1 308875 ZNFZOKHTJWZROU-UHFFFAOYSA-N 323.417 4.463 0 50 DIAA O=C(N[C@@H]1CCCc2ccccc21)c1csc2c1CCCC2 371765 IMEHOKKRTGEXGN-QGZVFWFLSA-N 311.450 4.434 0 50 DIAA CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 436839 POHHSTUZAVQXAD-UHFFFAOYSA-N 309.287 4.356 0 50 DIAA Cc1ccc(-c2cc(C(=O)NC(C)C)c3ccccc3n2)cc1 483283 TWLSGPFMVNIQSJ-UHFFFAOYSA-N 304.393 4.348 0 50 DIAA CC(C)(C)C(=O)CSc1ncnc2sc3c(c12)CCCC3 531521 BYDFHUSSNOSMIO-UHFFFAOYSA-N 320.483 4.277 0 50 DIAA COc1ccc(Cl)cc1-c1nc(-c2ccccc2C)no1 564285 FXMVFGRILYKJGR-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA Brc1ccccc1OCCCCCCn1ccnc1 2497234 YGKZIQIPQLGYHU-UHFFFAOYSA-N 323.234 4.285 0 50 DIAA FC(F)(F)c1cc(Br)cc(Br)c1 2566570 OFNXSUANJLHGQN-UHFFFAOYSA-N 303.903 4.230 0 50 DIAA in-vitro CCCCc1ccc2nc(NC(=O)c3cccnc3)sc2c1 2837983 QYDVMTMCDRBMFU-UHFFFAOYSA-N 311.410 4.286 0 50 DIAA CC(C)(C)C(=O)C(Cl)(Cl)C(=O)Nc1ccccc1Cl 4831677 KNBWGCALHBENLZ-UHFFFAOYSA-N 322.619 4.068 0 50 DIAA C[C@H]1C[C@@H](C)CN(CCOc2ccc(Cl)cc2Cl)C1 4906271 OJXUTEQKYARIAE-TXEJJXNPSA-N 302.245 4.350 0 50 DIAA c1ccc(-c2noc(CN3CCC[C@H](c4ccccc4)C3)n2)cc1 23340556 SUNCVSDWOKKGEM-SFHVURJKSA-N 319.408 4.116 0 50 DIAA Cc1ccccc1-n1nc(-c2ccc(Cl)cc2)cc1C(=O)O 25761528 HEYIDDYFRMZWIG-UHFFFAOYSA-N 312.756 4.199 0 50 DIAA Cc1cc(CNC(=O)C2CC2)c2[nH]c(-c3ccccc3)c(C)c2c1 71388723 ABPXGLSPYBUTRR-UHFFFAOYSA-N 318.420 4.478 0 50 DIAA COc1ccc(CN(C)Cc2cnc(C)s2)c2ccccc12 179384044 RIZXFOMPIQVCPX-UHFFFAOYSA-N 312.438 4.245 0 50 DIAA Cc1nc2c(n1[C@H]1CCN([C@@H](C)c3ccccc3)C1)CCCC2 225430878 QQRZSKBVCSKMCD-YJBOKZPZSA-N 309.457 4.078 0 50 DIAA CC[C@H]1CN(Cc2ccc(C(=O)O)cc2)CC[C@@H]1c1ccccc1 263560710 BQFUKVXZSBWTMJ-PXNSSMCTSA-N 323.436 4.401 0 50 DIAA CCN(C(=O)c1ccc(-c2cccc(C(C)=O)c2)cc1)C1CC1 426474268 MIKQVNFRWQTLCY-UHFFFAOYSA-N 307.393 4.181 0 50 DIAA Cc1ccc(-c2ccc(OCc3ccc(C(=O)O)cc3)cc2)nc1 1875389117 CBSHFNJEAVEOML-UHFFFAOYSA-N 319.360 4.334 0 50 DIAA CCc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 442903 UNTZNOPVXWRDTF-UHFFFAOYSA-N 318.829 4.029 0 50 DIAA Cc1cc(Br)ccc1NC(=O)/C=C/c1ccccc1 456611 SGPWCTHICBMZRZ-JXMROGBWSA-N 316.198 4.409 0 50 DIAA Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2F)c(C)o1 1002099 NAPDEVDDPOCUDN-UHFFFAOYSA-N 301.239 4.307 0 50 DIAA CC(C)c1ccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1 2469478 QSPTXESVBAKNMH-AWEZNQCLSA-N 309.365 4.013 0 50 DIAA Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1 2766404 GWKHFZAUDFNXGQ-UHFFFAOYSA-N 314.435 4.336 0 50 DIAA Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1-c1ccc(Cl)cc1 8830195 ZUYRUNKZVZVHHE-UHFFFAOYSA-N 319.191 4.448 0 50 DIAA COc1ccc(C[C@H](C)NCCC2=CCCCC2)cc1OC 12383597 ZBGAECRVLFXUHD-HNNXBMFYSA-N 303.446 4.115 0 50 DIAA C[C@H](NCc1cccc(Cl)c1Cl)[C@H](O)c1ccccc1 20312702 YSZXGHITYXCDQV-ZBEGNZNMSA-N 310.224 4.205 0 50 DIAA FC(F)(F)[C@@H]1C[C@@H](c2ccc(Cl)cc2)Nc2ccnn21 20616524 RHTKMLZRKWAMSH-QWRGUYRKSA-N 301.699 4.197 0 50 DIAA Cc1ccc(C)c(CN2CCN(C/C=C/c3ccccc3)CC2)c1 22032364 RXOUZJWFFSTDBT-RMKNXTFCSA-N 320.480 4.134 0 50 DIAA CCc1oc2ccccc2c1-c1nccn1Cc1cc(C)no1 71388701 DJMGBXNXCHQRNK-UHFFFAOYSA-N 307.353 4.203 0 50 DIAA Cc1cc(C(=O)N(C)[C@H](C)c2cc3ccccc3[nH]2)cnc1C 97743143 AFRNUDOESBMWCT-CQSZACIVSA-N 307.397 4.013 0 50 DIAA Cc1nnc(CN(CC(C)C)[C@H](C)c2ccccc2Cl)o1 284943865 WRZRKHIZXDPBMQ-GFCCVEGCSA-N 307.825 4.251 0 50 DIAA CC(C)(C)C1CCN(C(=O)COc2cccc(Cl)c2)CC1 604748485 VFAXEROQTRAXJD-UHFFFAOYSA-N 309.837 4.004 0 50 DIAA COc1ccc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 42009 SDANUTMYSINJJL-AAEUAGOBSA-N 314.212 4.225 0 50 DIAA Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 246584 NBQIYFBPSQENSE-UHFFFAOYSA-N 315.587 4.481 0 50 DIAA Cc1c(Cl)cccc1NC(=O)COc1ccccc1Cl 398834 KEYUSEHEADKDAK-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA CC[C@@H](Oc1ccccc1)c1nc(-c2ccc(OC)cc2)no1 471940 AEMWCACMSBVUNN-MRXNPFEDSA-N 310.353 4.275 0 50 DIAA CCOc1ccc(OCCCCOc2ccccc2F)cc1 2985948 JKHWSMJOIQSEHO-UHFFFAOYSA-N 304.361 4.462 0 50 DIAA C[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 34629296 JODCGDLBQGFBTI-GOSISDBHSA-N 318.416 4.376 0 50 DIAA CCc1cc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)ccn1 77437968 VMOHZLGIVHBKFH-GOSISDBHSA-N 312.388 4.151 0 50 DIAA c1csc([C@@H](NCc2ccc(C3CC3)cc2)c2ncc[nH]2)c1 195130096 HIDNYVHSTWRTTO-QGZVFWFLSA-N 309.438 4.228 0 50 DIAA Fc1cc(Br)cc(Br)c1C(F)F 263622969 CLXDEKNZOVQIFL-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA CC[C@@H](C)CN1CCC[C@@H](c2[nH]ncc2-c2ccc(F)cc2)C1 299787648 YBKLAMPEVVEFDI-GDBMZVCRSA-N 315.436 4.441 0 50 DIAA Cc1cc(-c2c(N3CCCC3)cnnc2O)cc(C(C)(C)C)c1 426399112 YFEQTGICZGIEQE-UHFFFAOYSA-N 311.429 4.055 0 50 DIAA CCOc1ccc(Cl)cc1-c1ccc(CN2CCCC2)cn1 426668503 WOEJIADERAZDBR-UHFFFAOYSA-N 316.832 4.397 0 50 DIAA CCCC[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H](C2CC2)O1 1857734035 AZJMEWNBOJBFAP-IAGOWNOFSA-N 321.848 4.150 0 50 DIAA Cc1nc2cc(OCc3ccc4ncccc4c3)ccc2n1C 2325822046 ZKQNMXBUYCKTEP-UHFFFAOYSA-N 303.365 4.009 0 50 DIAA COc1c(Cl)ccc(Cl)c1C(=O)N[C@@H](C)c1ccccc1 94886 FJTMGHNVRBMXIP-JTQLQIEISA-N 324.207 4.493 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2c(C)cccc2C)c(C)c1 271884 FBRRSOWGQFYGHK-UHFFFAOYSA-N 303.427 4.030 0 50 DIAA CCN(c1ccccc1C)S(=O)(=O)c1c(C)cc(C)cc1C 272576 VAWLPFKUYSOYFO-UHFFFAOYSA-N 317.454 4.135 0 50 DIAA CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2 316553 HTZMETHWZMJZTG-UHFFFAOYSA-N 310.426 4.271 0 50 DIAA OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 403384 MHHXKZKHZMSINU-UHFFFAOYSA-N 320.388 4.337 0 50 DIAA in-vitro CC(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1 433935 XUNHLDOCGBCDTK-BJMVGYQFSA-N 309.365 4.191 0 50 DIAA CC(=O)c1ccc(COc2ccc(Br)cc2)cc1 613808 RLXLTSPDKOBTJL-UHFFFAOYSA-N 305.171 4.231 0 50 DIAA c1ccc(C2CCC(N3CCC(N4CCCC4)CC3)CC2)cc1 1154964 BSMJIPCDIZCBHQ-UHFFFAOYSA-N 312.501 4.273 0 50 DIAA COc1ccccc1[C@@H](CCNCc1ccco1)c1ccco1 2102750 TZHGLYOQWYMVTJ-QGZVFWFLSA-N 311.381 4.193 0 50 DIAA biogenic COc1cccc2c1O[C@H](C(C)C)N1N=C(c3ccccc3)C[C@@H]21 5614017 HMYJRLOFUIUWFT-FXAWDEMLSA-N 322.408 4.221 0 50 DIAA Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCO2 36620407 VTRHHBJETVXCTC-INIZCTEOSA-N 324.380 4.093 0 50 DIAA FC(F)(F)CCCN(Cc1ccsc1)C[C@@H]1CCCO1 55183145 VLKUXFMSEDWAHJ-ZDUSSCGKSA-N 307.381 4.072 0 50 DIAA O=C(CCc1ccccc1)[C@H]1CCCN(Cc2ccsc2)C1 72434387 SNWUDLOAKLDHSR-SFHVURJKSA-N 313.466 4.162 0 50 DIAA CC[C@@H](c1cnn(C)c1)n1ccnc1-c1ccc(SC)cc1 82135378 RBXZNQTYPUFASX-INIZCTEOSA-N 312.442 4.005 0 50 DIAA Cc1cnccc1NC(=O)NC1(c2ccc(F)cc2)CCCC1 120983177 PTLDYFAWUNZERH-UHFFFAOYSA-N 313.376 4.120 0 50 DIAA CN(C)C1CCC(N[C@@H]2CCSc3ccc(Cl)cc32)CC1 225632606 FJXVWWSMCWNSHT-ZBCRRDGASA-N 324.921 4.339 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)N[C@H]2CCCC[C@H]2C)cc1 252444534 XKGXOYNSRRMZPC-KEYYUXOJSA-N 304.434 4.024 0 50 DIAA O=C(c1ccn(C2CCCC2)n1)N1CCCC[C@H]2CCCC[C@@H]21 252532868 FJCCQXHUKZSPCI-QAPCUYQASA-N 315.461 4.183 0 50 DIAA c1sc(C2CCCC2)nc1CN1CCC2(CCOCC2)CC1 367068827 RQKAQSKEWBQLAP-UHFFFAOYSA-N 320.502 4.193 0 50 DIAA Nc1cc2cc(-c3ccc(O)c(OC(F)(F)F)c3)ccc2cn1 1775981688 MVNILFHGQDQTEV-UHFFFAOYSA-N 320.270 4.088 0 50 DIAA CSc1cccc(C(=O)N[C@]2(c3ccccc3)C[C@@H](F)C2)c1 2325828421 GMNCGSGGGRYTKO-RZDIXWSQSA-N 315.413 4.166 0 50 DIAA O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCCCC1 171606 ZPJMXRBYDRMPTG-UHFFFAOYSA-N 323.845 4.058 0 50 DIAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccs1 248618 RWRCLPVMCRTBAG-UHFFFAOYSA-N 321.361 4.204 0 50 DIAA C[C@@H](CCc1ccccc1)NC(=O)Nc1ccc(Cl)cc1 407537 REVHRXIGPSFHEQ-ZDUSSCGKSA-N 302.805 4.483 0 50 DIAA Cc1ncccc1Oc1ccc(NC(=O)Oc2ccccc2)cn1 2534066 DJBRKCSWAPCYCC-UHFFFAOYSA-N 321.336 4.188 0 50 DIAA CCCCOc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1 2941027 IUZWFZGBUAFIIV-INIZCTEOSA-N 311.425 4.399 0 50 DIAA Cc1ccc(CSCCNC(=O)c2cccc(Cl)c2)cc1 2985347 LRHDBOBQZAODOC-UHFFFAOYSA-N 319.857 4.312 0 50 DIAA COc1cc2c(cc1OC)CN(C/C(C)=C/c1ccccc1)CC2 4988158 ZYDGKIFUGSIPQP-LFIBNONCSA-N 323.436 4.165 0 50 DIAA CC[C@H](C)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)[C@H](C)CC 16226044 WNLDUEJQTWWISC-OCAPTIKFSA-N 323.305 4.421 0 50 DIAA CC[C@@H](C)c1ccc([C@H](C)NC(=O)c2c(C)noc2C)cc1 16604768 ZRMXKMAFUOCRBL-NEPJUHHUSA-N 300.402 4.296 0 50 DIAA C[C@@H]1CCC[C@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C1 19788254 CCQYDTDTHNYNAO-QAPCUYQASA-N 306.881 4.036 0 50 DIAA O=C(NC[C@@H]1CCCCO1)N(c1ccccc1)c1ccccc1 71769485 DGAOCLHNFCVDKC-SFHVURJKSA-N 310.397 4.103 0 50 DIAA FC(F)(F)c1cccc([C@@H](NCc2cc[nH]n2)C2CCC2)c1 242292529 YMYBQEYCAKQGGA-HNNXBMFYSA-N 309.335 4.060 0 50 DIAA CC(C)(CC(=O)N1CCCc2sccc2C1)C(F)(F)F 242339100 ZEXLVWNQQWIBBM-UHFFFAOYSA-N 305.365 4.002 0 50 DIAA CC[C@@H](Nc1ccc(N2CCCC2)c(Cl)c1)c1cn[nH]c1 252501732 UIRQZNMDEXYASM-OAHLLOKOSA-N 304.825 4.227 0 50 DIAA Cc1ccc2nc(CN3CCC[C@H](c4ccccc4)C3)cn2c1 560541550 BDDOVKHSPUTCHY-SFHVURJKSA-N 305.425 4.022 0 50 DIAA Cc1ccc(-c2ccc(OCC(=O)NC3CCCC3)cc2)cc1 121344 FSMBBZJTQVBCAH-UHFFFAOYSA-N 309.409 4.100 0 50 DIAA C[C@H]1CCCCN1c1nc(-c2ccccc2O)nc2ccccc12 309867 CQMCTCYWRXYEGP-AWEZNQCLSA-N 319.408 4.381 0 50 DIAA COc1ccc(O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1 514320 VNDBWXSUIVFDQZ-CQSZACIVSA-N 313.397 4.225 0 50 DIAA CCC(=O)Nc1ccc(O)c(-c2nc3cc(C)c(C)cc3o2)c1 1207809 FKXDFVQFETVKHJ-UHFFFAOYSA-N 310.353 4.166 0 50 DIAA Nc1cccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)c1 11920574 MLEIYTXOIRNKEM-UHFFFAOYSA-N 306.152 4.293 0 50 DIAA Cc1ccc(C(C)(C)C)c(OCCCN2C[C@H](C)O[C@H](C)C2)c1 16247711 FMWUSLYWNUBRIU-CALCHBBNSA-N 319.489 4.171 0 50 DIAA O=C(CC1CCSCC1)N(c1ccccc1)C1CCCC1 131884363 ZXOHQDGQFGMSQN-UHFFFAOYSA-N 303.471 4.496 0 50 DIAA Cc1cc2cc(NC(=O)N3CCCc4ccccc4C3)ccc2[nH]1 171641055 TXDNXATZOAFHJK-UHFFFAOYSA-N 319.408 4.457 0 50 DIAA C=CC[C@H]1C=CC[C@H](CC=C)N1C(=O)c1ccc(Cl)cn1 216466081 ZXUVGSXVBPWQCE-GJZGRUSLSA-N 302.805 4.027 0 50 DIAA CC(=O)c1c(C(F)(F)F)ccc(Cl)c1Br 263622988 CRXRPOKORAWJKQ-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CC(C)c1csc(CN[C@@H]2CCCc3ccc(O)cc32)n1 291328698 VJNRGINZFQQSQZ-OAHLLOKOSA-N 302.443 4.139 0 50 DIAA CN(C(=O)[C@H]1C[C@@H]2C[C@@H]2C1)C1c2ccccc2-c2ccccc21 611912427 FQRZVADMEDNDMS-QDMKHBRRSA-N 303.405 4.261 0 50 DIAA Cc1cccc(C)c1OC1CN(Cc2sccc2Cl)C1 1506397593 WRUHUTIPLMLTEK-UHFFFAOYSA-N 307.846 4.282 0 50 DIAA Cc1ccc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)cc1Cl 1704338002 JSZMQPSSSKIDQN-USTZCAOPSA-N 320.908 4.199 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)C[C@H](C(=O)O)C1CCCCC1 1857530471 KHNSGWMAMMHPDU-AWEZNQCLSA-N 323.820 4.258 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)C[C@@H](C(=O)O)C1CCCCC1 1857530472 KHNSGWMAMMHPDU-CQSZACIVSA-N 323.820 4.258 0 50 DIAA c1ccc(-c2nc(C3(c4ccccc4)CCNCC3)cs2)cc1 2356166556 CQPBJTWVEMISFW-UHFFFAOYSA-N 320.461 4.480 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1Br 45954 YVKMSZIPIXQELB-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA CC(C)(C)[C@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 399629 UPWSUJLPHMLCFF-MRXNPFEDSA-N 312.365 4.329 0 50 DIAA F/C(=C(/F)C(F)(F)Br)C(F)(F)Br 2525254 BDJHSJLEJXRSSG-OWOJBTEDSA-N 321.840 4.112 0 50 DIAA in-vitro COc1ccccc1-c1cc(C(=O)O)c2cccc(Cl)c2n1 2526030 YNCSGSPKYUXJRL-UHFFFAOYSA-N 313.740 4.262 0 50 DIAA CCCC[C@H](CC)CNC(=O)CCCOc1ccc(OC)cc1 4056116 CPMLJKGBKFJEJV-INIZCTEOSA-N 321.461 4.187 0 50 DIAA CC(C)(C)c1ccc(C2=N/C(=C\c3cccs3)C(=O)O2)cc1 4644639 YSYKRUMSZLHQRC-PTNGSMBKSA-N 311.406 4.390 0 50 DIAA COc1cccc(Cn2c(-c3cncs3)nc3ccccc32)c1 12371578 VMILKTDXCVIURT-UHFFFAOYSA-N 321.405 4.217 0 50 DIAA C[C@H](Oc1ccccc1Cl)C(=O)Nc1c(F)cccc1F 12380747 KYUDXRUPZRFPRS-VIFPVBQESA-N 311.715 4.024 0 50 DIAA Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccccc2Cl)c1 13710216 KWVVHVQVZXVPSV-ZDUSSCGKSA-N 303.789 4.363 0 50 DIAA Cc1ncsc1CCN(C)Cc1ccc([C@H]2CCCO2)s1 72463759 SOQYMHKAFLWDMS-CQSZACIVSA-N 322.499 4.039 0 50 DIAA Cc1ccc(Oc2cccc(C(=O)Nc3ccccc3C)c2)nn1 77136079 QCIKHXMNNHDCSF-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N[C@@H]1CCCc2sccc21 252495701 OWWGBHYGMIXENR-CYBMUJFWSA-N 318.442 4.050 0 50 DIAA C[C@]12CC3=C4[C@H]5C[C@@H]6[C@H]7[C@@H]5[C@H]5[C@@H]8[C@H]7[C@@](C)([C@@H]61)[C@H]1[C@H]2[C@@H]3[C@H]([C@H]81)[C@]45C 257356197 GSGHSWYVLRTSPS-HPDPTYNFSA-N 302.461 4.229 0 50 DIAA CC(C)(C)OC(=O)N1CC[C@H](Cc2ccccc2)C(F)(F)C1 309969193 HSRYRLANXPSZTB-CQSZACIVSA-N 311.372 4.121 0 50 DIAA Cc1cnccc1OC1CCN(Cc2ccc3occc3c2)CC1 348356268 MDGDDICZUPMGAY-UHFFFAOYSA-N 322.408 4.180 0 50 DIAA Cc1oc(C(C)C)cc1C(=O)N(C)[C@@H]1CCCc2cccnc21 367676491 WRPKOGOATNUDSG-MRXNPFEDSA-N 312.413 4.256 0 50 DIAA C[C@@H](OC(=O)c1cc2ccsc2[nH]1)c1cc(F)ccc1F 918940013 VATNUKWTGWNZDD-MRVPVSSYSA-N 307.321 4.426 0 50 DIAA CCN(Cc1c[nH]c2ccccc12)C(=O)[C@@H](C)c1cccc(O)c1 935567782 OUAMCWKYWRXYCA-AWEZNQCLSA-N 322.408 4.026 0 50 DIAA CC(C)(C)[C@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1ccccc1 1775996422 AZHWAVPHHSEXSV-QGZVFWFLSA-N 322.412 4.472 0 50 DIAA CN(c1ncnc2sc3c(c12)CCCC3)C1CCCCC1 109628 FCYIUNCIYLCWBL-UHFFFAOYSA-N 301.459 4.339 0 50 DIAA CC(C)(C)n1cccc([C@H](O)CC(=O)c2ccccc2)c1=S 332216 AUDPHDRKOIKRAV-MRXNPFEDSA-N 315.438 4.279 0 50 DIAA CCSc1ncc(Cl)c(C(=O)Nc2cc(C)ccc2C)n1 1069152 REYBIZUOCFHVNB-UHFFFAOYSA-N 321.833 4.111 0 50 DIAA aggregator COc1ccc(Nc2ncnc3cc(Cl)ccc23)c(OC)c1 1387059 WLIDDHPHFYKTRV-UHFFFAOYSA-N 315.760 4.044 0 50 DIAA C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc2c(c1)CCC2 2763779 GHTBUJNELROUMJ-LBPRGKRZSA-N 315.800 4.235 0 50 DIAA CCOc1ccccc1OCCOc1cc(C)cc(C)c1C 2983987 SLIYYXALTRZYEP-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA O=C(O)CCc1ccc(Oc2ccc(Br)cc2)cc1 11824614 SXLMWFLXPKZOOQ-UHFFFAOYSA-N 321.170 4.259 0 50 DIAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 39580754 QGKQXZFZOIQFBI-GHSAMEMESA-N 306.490 4.141 0 50 DIAA biogenic CC(=O)c1sc2nc(-c3cccnc3)cc(C(F)F)c2c1N 44921068 NNQINXJDBHGDBE-UHFFFAOYSA-N 319.336 4.081 0 50 DIAA Cc1ccnc(C[C@@H](C)N(C)Cc2cnc3ccccc3c2)c1 55309253 ZCENNSUXWOCTPC-MRXNPFEDSA-N 305.425 4.001 0 50 DIAA CC(C)(C)Oc1ccc(Br)cc1Br 65337448 VFKZCQTTXZQWAA-UHFFFAOYSA-N 308.013 4.389 0 50 DIAA in-vitro Cc1cc(NCc2cnc(C)c(C)c2)nc(-c2ccccc2)n1 65375252 ZRKHHLOJTYMOEI-UHFFFAOYSA-N 304.397 4.076 0 50 DIAA COCCn1cnc(-c2ccccc2)c1-c1ccc(C)cc1OC 65394139 RSYVXPXNQVXRGT-UHFFFAOYSA-N 322.408 4.181 0 50 DIAA c1cc(-c2noc(CNc3ccc4sncc4c3)n2)cs1 170616346 VKAKFEGRKYVNLN-UHFFFAOYSA-N 314.395 4.020 0 50 DIAA Cc1ccc(NC2CCC3(CC2)C(=O)Nc2ccccc23)cc1 182669568 COIKWWMHGFQDKK-UHFFFAOYSA-N 306.409 4.240 0 50 DIAA CC[C@H](CN[C@H]1CCCO[C@@H]1c1ccncc1)c1ccccc1 408514226 UFSNSDHIVKGRJY-LSTHTHJFSA-N 310.441 4.085 0 50 DIAA O=C(Nc1cnc(C2CCCC2)nc1)[C@H](F)CC1CCCCC1 1875357844 YUGDIADEOURWHM-MRXNPFEDSA-N 319.424 4.381 0 50 DIAA Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1 333714 VPIDANAIZIMNGX-UHFFFAOYSA-N 323.417 4.463 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccc3ccccc3c2)c(C)c1 362386 VVQDODRRONZYFS-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA CC(C)(C)[C@@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 399630 UPWSUJLPHMLCFF-INIZCTEOSA-N 312.365 4.329 0 50 DIAA COc1ccc(-c2sc(NC(C)=O)nc2-c2ccccc2)cc1 451119 FFRRZEKWTXQBGN-UHFFFAOYSA-N 324.405 4.444 0 50 DIAA Cc1ccc(O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)cc1 2886579 DKBSHNBBNVRQRP-LLVKDONJSA-N 307.752 4.194 0 50 DIAA CC[C@H](NC(=S)Nc1cccc(OC)c1)c1ccc(C)cc1 7559120 MMINPPKVWWMKLS-KRWDZBQOSA-N 314.454 4.441 0 50 DIAA CN(C(=O)c1ccc(CCC(C)(C)O)cc1)C1CCCCCC1 72456938 JJKGXASNYLMQFK-UHFFFAOYSA-N 317.473 4.185 0 50 DIAA Cc1cccc(N2CCN(CC3=CC[C@H]4C[C@H]3C4(C)C)CC2)c1C 100420461 WPTZMIRCGMQQDC-VQTJNVASSA-N 324.512 4.418 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101991482 XIXOIPGLZLFHTF-QCPWZWHMSA-N 324.424 4.205 0 50 DIAA Cc1ccc([C@H]2CCCN2c2nnc(-c3ccccn3)s2)cc1 225585153 KMMYWKBXKPWKDT-MRXNPFEDSA-N 322.437 4.250 0 50 DIAA COc1cc(-c2ccc(C(F)F)s2)cc(OC)c1OC 1875316768 FWNUOEPMWRPHPO-UHFFFAOYSA-N 300.326 4.379 0 50 DIAA O=C(NCCn1cccc1)[C@H](CC1CCCCC1)c1ccccc1 1875359941 UIKLWQVXQUABTA-HXUWFJFHSA-N 324.468 4.359 0 50 DIAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2F)c1 44452 UHTRLSQPZAJKKV-UHFFFAOYSA-N 301.361 4.275 0 50 DIAA CCOC(=O)c1c(C)nnc(-c2ccccc2)c1-c1ccccc1 390860 WBZHEHMQHFEMCZ-UHFFFAOYSA-N 318.376 4.296 0 50 DIAA COc1ccc(NC(=O)CCCc2ccccc2)cc1Cl 458263 HWVATXGWOYYHGV-UHFFFAOYSA-N 303.789 4.310 0 50 DIAA CCCCn1c(NCc2ccc(OC)cc2)nc2ccccc21 2842293 MGNIEJDEZAOWEN-UHFFFAOYSA-N 309.413 4.457 0 50 DIAA C[C@H](CP(=O)(Cc1ccccc1)Cc1ccccc1)C(=O)O 12383572 NRDTVRKGLXUAGR-OAHLLOKOSA-N 316.337 4.471 0 50 DIAA CC[C@@H](NC(=O)c1oc2c(F)cccc2c1C)c1ccncc1 12448048 HECDDYMTQLMCDF-OAHLLOKOSA-N 312.344 4.156 0 50 DIAA CCC[C@H](C)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 13330515 HQGPXOSBIRKGDP-VIFPVBQESA-N 324.783 4.361 0 50 DIAA CCc1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1 16606914 QQQCKOLALLJLSD-UHFFFAOYSA-N 322.452 4.100 0 50 DIAA C[C@@H](CCc1ccccc1)Nc1cccc(Cl)c1C(=O)O 110262114 HAVTVLSVZUBWHE-LBPRGKRZSA-N 303.789 4.471 0 50 DIAA COC[C@@H](Nc1ccc(NC(C)=O)cc1)c1ccc(Cl)cc1 194154388 DXRNTBABYVTRCM-QGZVFWFLSA-N 318.804 4.098 0 50 DIAA Cc1c(CN[C@H](C)c2cc(Cl)cc(Cl)c2F)cnn1C 692332448 WVIIPQOYKGEIHA-MRVPVSSYSA-N 316.207 4.025 0 50 DIAA O=C(/C=C/c1cccc(-c2ccccc2)c1)Nc1cccnc1 2325709539 QETXIOKGKVTJRX-VAWYXSNFSA-N 300.361 4.401 0 50 DIAA C[C@@H](NC(=O)CSCc1ccc(Cl)cc1)c1ccccc1 449988 CULYPKRNCUJVMB-CYBMUJFWSA-N 319.857 4.451 0 50 DIAA Cc1ccc(OCC(=O)Nc2nc(C(C)(C)C)cs2)c(C)c1 465085 UVIOVOWRVPOOPT-UHFFFAOYSA-N 318.442 4.075 0 50 DIAA CCOc1ccccc1NC(=O)CCCOc1cccc(C)c1 1773717 BEHZWMJOJQMNNR-UHFFFAOYSA-N 313.397 4.191 0 50 DIAA Cc1cc(OCCOCCN2CCC[C@@H](C)C2)cc(C(C)C)c1 2822124 VAIUUVUTDWTVGW-QGZVFWFLSA-N 319.489 4.246 0 50 DIAA Fc1ccccc1NC(=S)NCCc1ccc(Cl)cc1 7572152 KBYMTDYHEORINZ-UHFFFAOYSA-N 308.809 4.008 0 50 DIAA CCOC(=O)c1ccc(/C=C\c2ccc(C(=O)OCC)cc2)cc1 33540317 DLDMSMRLGYFVHW-WAYWQWQTSA-N 324.376 4.210 0 50 DIAA CC[C@H](C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1 33996365 OBBFYFBJWYPOQQ-IBGZPJMESA-N 311.425 4.004 0 50 DIAA in-vitro c1coc(CNc2nc(NC3CCCC3)c3ccccc3n2)c1 41152422 YDGSECRTRAUUBY-UHFFFAOYSA-N 308.385 4.189 0 50 DIAA COc1cccc(OC)c1-c1ccc(CN2CCCCC2)cc1 65410869 OBNSTVRMCGLHOY-UHFFFAOYSA-N 311.425 4.357 0 50 DIAA CCC(CC)C(=O)Nc1cc(-c2nc(C3CC3)n[nH]2)ccc1C 65533469 LHIGPNHANOBORI-UHFFFAOYSA-N 312.417 4.032 0 50 DIAA FC(F)(F)c1cccc(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c1 101564339 CFWJZVAHHGUKAG-ZQIUZPCESA-N 324.390 4.016 0 50 DIAA CC[C@@H]1C=CCN1C(=O)c1cccc(-c2ccc(NC)cc2)c1 299792381 DTHKWQYVUILAJD-LJQANCHMSA-N 306.409 4.186 0 50 DIAA Cc1ccc(-c2nnc(SCC34COC(C)(C3)C4)o2)c(C)c1 952883326 ZTPSQXIQFBDGDJ-UHFFFAOYSA-N 316.426 4.015 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2cccc(Cl)c2C)c1 38549 FXYKREXZVFSYJZ-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA O=C(CSc1nc2ccccc2o1)c1ccc(Cl)cc1 71180 WRGBJLVWDGBGMY-UHFFFAOYSA-N 303.770 4.456 0 50 DIAA CN(C)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 129299 UKOTXFBQQFYGOI-KPKJPENVSA-N 300.789 4.058 0 50 DIAA Cc1cc(C)c(C(Nc2ccc(Cl)cc2)=S=O)c(C)c1 330119 WPCWPTFCVVAXBE-UHFFFAOYSA-N 305.830 4.068 0 50 DIAA COc1ccc(NC(=O)Nc2cc(Cl)ccc2OC)cc1 399578 DYCVXNVAFBILAQ-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA CCOc1ccc([C@@H]2CC(=O)n3c(nc4ccccc43)S2)cc1 462772 IVNIEGLJUXDJDF-INIZCTEOSA-N 324.405 4.312 0 50 DIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nc(C)c(C)s1 475155 AYJBDJRTVLOZET-JTQLQIEISA-N 324.833 4.128 0 50 DIAA Cc1ccc(-n2c(S)nnc2-c2ccccc2Cl)cc1 608492 HNHAAEPASPXPRB-UHFFFAOYSA-N 301.802 4.185 0 50 DIAA CC[C@H](NC(=O)[C@]1(C)CC1(Cl)Cl)c1ccc(C)cc1 2103132 YNILJFXCHPMPJX-JSGCOSHPSA-N 300.229 4.146 0 50 DIAA CCCN(CCc1ccccc1)[C@H]1CCc2c(O)cccc2C1 2169415 DEYFWGXTPWNADC-IBGZPJMESA-N 309.453 4.204 0 50 DIAA biogenic,in-vitro COc1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 4031516 BRWUBAHSEKXJBR-XXWNAHEMSA-N 313.441 4.030 0 50 DIAA Cc1cc(C)nc(NC(=O)c2csc(C)c2-c2ccccc2)n1 4749992 KKTTVCOGWNBJTK-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA O=C(CC1=CCCCC1)N1CCC[C@@H](Nc2ccc(F)cc2)C1 12708902 QZRYXUPEVJYDOP-GOSISDBHSA-N 316.420 4.119 0 50 DIAA Cc1cc2cc(C(=O)N3CCC[C@H]3c3cccnc3)ccc2o1 91270439 QISSDKGMQUWQQT-KRWDZBQOSA-N 306.365 4.114 0 50 DIAA COc1ccc2c(c1)/C(=C/C=C1/Oc3ccccc3N1C)C=N2 334157090 INQKQTBZJRQPPY-KJYVHTDGSA-N 304.349 4.165 0 50 DIAA CC(C)(CCNC(=O)Nc1ccc2n[nH]cc2c1)c1ccccc1 1776002348 LXKIDEQFJYMVRV-UHFFFAOYSA-N 322.412 4.052 0 50 DIAA COc1cnccc1[C@H](C)Nc1ccc2nc(C3CC3)oc2c1 1857528995 WCRVAKZWVSVPFT-NSHDSACASA-N 309.369 4.282 0 50 DIAA CCc1nc([C@@H](C)NCc2sc(Cl)nc2Cl)cs1 1875275205 ADIYGIALZWTTOI-ZCFIWIBFSA-N 322.286 4.320 0 50 DIAA C[C@H](c1ccc(-c2nccc3ncccc23)cc1)N1CCCC1 2356142118 FQUBIXDYIJBGEG-OAHLLOKOSA-N 303.409 4.454 0 50 DIAA COc1ccc(Br)cc1CN[C@H]1CCCC[C@H]1C 183664 UKLQDVAMCDQMPL-RISCZKNCSA-N 312.251 4.126 0 50 DIAA Cc1[nH]nc(-c2ccc(O)c(C)c2O)c1Oc1ccccc1F 315397 CVMWVTMKYUIPHP-UHFFFAOYSA-N 314.316 4.036 0 50 DIAA CNc1nc(SCc2ccccc2Cl)nc2c1CCCC2 1398531 RJPXJJHSZBDRMN-UHFFFAOYSA-N 319.861 4.343 0 50 DIAA O[C@@H](SCc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2172564 BOCIJEAEALDCIC-QMMMGPOBSA-N 306.041 4.262 0 50 DIAA C[C@@H](SCc1ccccc1)C(=O)NCCC1=CCCCC1 2815529 OPCVPMJUHYIFCZ-OAHLLOKOSA-N 303.471 4.315 0 50 DIAA O=C(Nc1cc(C(F)(F)F)ccc1F)c1cccc(F)c1 4820521 HIUZETDSXWIICA-UHFFFAOYSA-N 301.214 4.236 0 50 DIAA Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 4841476 QQQAICDDOQTTJJ-UHFFFAOYSA-N 317.392 4.254 0 50 DIAA C[C@@H](Nc1cccc(NC(=O)c2ccoc2)c1)c1nccs1 170068415 IHQJRSOTMROSCF-LLVKDONJSA-N 313.382 4.162 0 50 DIAA O=C1C[C@]2(c3ccccc3)[C@@]3(c4ccccc4)[C@@H]1[C@@]23c1ccccc1 248009392 UZIMRYCZCODEOD-WAPCQROESA-N 322.407 4.417 0 50 DIAA C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 253604735 WRWBCPJQPDHXTJ-YBRIYBKASA-N 304.474 4.061 0 50 DIAA Cc1c[nH]nc1CN[C@H]1CCC[C@@H](c2ccc(Cl)cc2)C1 449730871 GMIHWJREXZRHFY-ZBFHGGJFSA-N 303.837 4.188 0 50 DIAA CCOc1c(Cl)cccc1CC(=O)N1CCC(CC)(CC)C1 622425151 VISWYWBSCQLRCU-UHFFFAOYSA-N 323.864 4.320 0 50 DIAA CC[C@H](C)n1nc(C)cc1NC(=O)CCc1c[nH]c2ccccc12 1529112613 PQHYPIULIGKZJX-AWEZNQCLSA-N 324.428 4.215 0 50 DIAA Cc1nscc1NC(=O)c1ccc(CCC(F)(F)F)cc1 1875396425 GWRAFZVUABMLTM-UHFFFAOYSA-N 314.332 4.199 0 50 DIAA C[C@@H]1CCCCN1C(=O)C1c2ccccc2Oc2ccccc21 117275 HTLFQRUPHBECMP-CQSZACIVSA-N 307.393 4.325 0 50 DIAA COc1ccc(O[C@@H](C)C(=O)Nc2cccc3ccccc23)cc1 514298 JFTXUIHVHINUBI-AWEZNQCLSA-N 321.376 4.254 0 50 DIAA Cc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1 1397575 KWNBDPJHEKVDAW-OAHLLOKOSA-N 302.757 4.090 0 50 DIAA CCc1cccc(CC)c1NC(=O)CCc1ccc(OC)cc1 2740003 VKTICDGBHICBJD-UHFFFAOYSA-N 311.425 4.391 0 50 DIAA CCCOc1ccc(C(=O)CCNc2ccc(F)cc2)cc1 2839717 ZUFHKJRKYZASNV-UHFFFAOYSA-N 301.361 4.299 0 50 DIAA Cc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(Cl)c1 4487029 OTJYVFGQCYOJNT-UHFFFAOYSA-N 317.801 4.214 0 50 DIAA O=C(Nc1ccn(-c2ccccc2)n1)C12CC3CC(CC(C3)C1)C2 4721809 GFYNVKVKDGSGCX-UHFFFAOYSA-N 321.424 4.027 0 50 DIAA Cc1c(C(=O)N(C)[C@@H](C)c2nccs2)oc2c(F)cccc12 77355270 JPAKEYLPRONVMX-JTQLQIEISA-N 318.373 4.170 0 50 DIAA C[C@]1(C2CC2)CC(=O)N(Cc2c(F)ccc(Cl)c2Cl)C1 95521195 ZLBAJNZFUFVONI-HNNXBMFYSA-N 316.203 4.281 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N1CCCC[C@H]2CCCC[C@@H]21 241815963 SEMXACLYFAMZHN-CVEARBPZSA-N 318.461 4.366 0 50 DIAA COCCN(Cc1cc(C(C)C)on1)Cc1ccccc1Cl 244712749 KWHWNOIUMVBPAR-UHFFFAOYSA-N 322.836 4.100 0 50 DIAA CC1(C)CN(Cc2c(C(=O)O)oc3ccccc23)[C@@H]2CCC[C@@H]21 378734444 MIHLMMPVDDNEEG-LSDHHAIUSA-N 313.397 4.142 0 50 DIAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N(C)[C@H]2CCc3ccccc32)s1 1875252489 HBMRGMMWGZBNAT-IKGGRYGDSA-N 311.450 4.306 0 50 DIAA C[C@H]1CC[C@H](NC(=O)c2ccccc2NCc2ccccn2)CC1 2325897838 KDICPRXUZFWWIP-WKILWMFISA-N 323.440 4.002 0 50 DIAA CCOC(=O)c1c(Nc2ccccc2)sc(C=O)c1Cl 170116 LBRULXQBQRXUBG-UHFFFAOYSA-N 309.774 4.134 0 50 DIAA COc1cc(NCc2ccc(C(F)(F)F)cc2)cc(OC)c1 220090 ACLUYPFQDJHZJR-UHFFFAOYSA-N 311.303 4.335 0 50 DIAA O=C(Nc1ccccc1)c1ccccc1C(=O)Nc1ccccc1 348926 ZYACJWRVLBPZNG-UHFFFAOYSA-N 316.360 4.191 0 50 DIAA in-vitro S=C(c1c[nH]c2ccc(Br)cc12)N1CCCCC1 555702 WYMRTEVXXIXWTN-UHFFFAOYSA-N 323.259 4.092 0 50 DIAA COc1cccc(C=O)c1OCCCOc1ccccc1Cl 4806854 JHOLTMBHKICTJF-UHFFFAOYSA-N 320.772 4.009 0 50 DIAA CC(C)c1nc2cc(C(=O)N(C)C3CCCCC3)ccc2o1 12715199 JEMSTHTUFPJZGJ-UHFFFAOYSA-N 300.402 4.356 0 50 DIAA O=C(c1cc(Cl)cc(Cl)c1)N1CCc2ccccc2C1 13325391 VZYUQGAFHWQEDK-UHFFFAOYSA-N 306.192 4.192 0 50 DIAA C[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccn1 13331889 PMARBBLBHSZRBR-SECBINFHSA-N 310.184 4.271 0 50 DIAA CCc1oc2ccccc2c1C(=O)N(C(C)C)C1CCOCC1 121309916 FZQMWIZVZSWTFG-UHFFFAOYSA-N 315.413 4.025 0 50 DIAA O=C(c1cncc(-c2ccccc2)c1)N1CCC[C@H]1c1ccco1 130785714 LIBIRGSNSSKZCG-SFHVURJKSA-N 318.376 4.319 0 50 DIAA Cc1ccc(S[C@H](C)C(=O)N(C)C(C2CC2)C2CC2)cc1 501283774 MOKCGLSYGDCCEO-CYBMUJFWSA-N 303.471 4.123 0 50 DIAA Cc1ncc(CN[C@@H](c2c(Cl)cccc2Cl)C2CC2)n1C 657470478 JGNQXGVEOJVLNR-MRXNPFEDSA-N 324.255 4.276 0 50 DIAA c1cc(NCc2nc3c(s2)CCCC3)cc(-c2cc[nH]n2)c1 902677670 IBCVJXVJGVVBQY-UHFFFAOYSA-N 310.426 4.024 0 50 DIAA O=C(N[C@@H](c1cccs1)C1CC1)c1ocnc1-c1ccccc1 1352162182 KQISXDLYDKMPKJ-OAHLLOKOSA-N 324.405 4.284 0 50 DIAA OC1([C@@H]2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)CC1 1772804790 UTCXJJMZDVTSTF-GOSISDBHSA-N 323.436 4.216 0 50 DIAA CC(C)CNC(=O)c1ccc(COc2ccc3ccccc3c2)o1 115408 ZVUBONDBUDOMMX-UHFFFAOYSA-N 323.392 4.398 0 50 DIAA COc1cc(OC)cc(-c2nc(-c3ccc(Cl)cc3)no2)c1 858748 IXDBKDVLDZCHRB-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA Fc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1 6703860 DVSBAAWAOFDRMP-UHFFFAOYSA-N 304.708 4.108 0 50 DIAA C[C@H](Sc1ccc2ccccc2n1)C(=O)NC1CCCCC1 10962106 YWMRABWHHLBLCW-ZDUSSCGKSA-N 314.454 4.164 0 50 DIAA COc1ccc(-c2nc(CN3CCCC[C@@H]3C)c(C)o2)c(F)c1 19111063 LVHPSMPBWGAMAQ-LBPRGKRZSA-N 318.392 4.172 0 50 DIAA Cc1c(C(=O)O)sc2ncnc(NCCC3=CCCCC3)c12 21715850 KGNSDZWMEIICCD-UHFFFAOYSA-N 317.414 4.000 0 50 DIAA Cc1c(CN2CCC(c3ccncc3)CC2)[nH]c2ccc(F)cc12 72474847 DMSXHPUENZVCFT-UHFFFAOYSA-N 323.415 4.390 0 50 DIAA C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1 77028457 WWNQMGYJYMXOEU-VIFPVBQESA-N 300.196 4.035 0 50 DIAA in-vitro Fc1ccc([C@@H]2CCN2Cc2cccc(Cn3cccn3)c2)cc1 97572305 BNAFGOVYBNXKHP-FQEVSTJZSA-N 321.399 4.018 0 50 DIAA C[C@H](Nc1ccc(F)cc1OC1CCCC1)c1cnccn1 225552670 JLKUEGQPRZEVPE-LBPRGKRZSA-N 301.365 4.110 0 50 DIAA C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@]43C)[C@H]1CCC2=O 257346195 UVUJMCURBIDHPW-GGUUCMMRSA-N 306.421 4.115 0 50 DIAA O=C(Nc1ccc2scnc2c1)c1cc2cc(F)ccc2[nH]1 337647467 YTULQZYHESTLAZ-UHFFFAOYSA-N 311.341 4.169 0 50 DIAA CCOc1cc(Cl)ccc1C(=O)NC1CCC2(CC1)CC2 622557614 OOEQTGKHRCWYII-UHFFFAOYSA-N 307.821 4.191 0 50 DIAA O=C(NC12CCC(CC1)C2)c1cc(C2CC2)nc2ccc(F)cc12 784356657 HRBRIBIUZQVNLG-UHFFFAOYSA-N 324.399 4.314 0 50 DIAA CC[C@H](C)n1nc(C)cc1NC(=O)c1cnoc1-c1ccccc1 1529174259 RQEDQSVYRIHUIA-ZDUSSCGKSA-N 324.384 4.070 0 50 DIAA Clc1ccc(-n2cc(-c3ccc4cnccc4c3)nn2)cc1 1875315430 ULSVLCNUYFBDCA-UHFFFAOYSA-N 306.756 4.136 0 50 DIAA c1ccc(-c2cc(-c3ccncc3)cc(-c3ccccn3)n2)nc1 18764 DPPKPCLKZOLTMB-UHFFFAOYSA-N 310.360 4.268 0 50 DIAA in-vitro O=C(CCSc1ccc(Cl)cc1)NCCc1ccccc1 444270 HWZVGJWNIVXEGQ-UHFFFAOYSA-N 319.857 4.181 0 50 DIAA Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1 450737 SCHQQKIMKFTPFD-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA CCOc1ccc(NC(=O)Nc2ccccc2SC)cc1 612037 YGCWQFGQCNHDKP-UHFFFAOYSA-N 302.399 4.451 0 50 DIAA COc1cccc(C=O)c1OCc1cccc(C(F)(F)F)c1 2558290 VQNZSLRIXIXYBD-UHFFFAOYSA-N 310.271 4.106 0 50 DIAA COc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1 2697208 MCAZWYQPWRTUNO-UHFFFAOYSA-N 307.378 4.133 0 50 DIAA Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)n1 2863258 DMPWZADIKNBNOQ-CQSZACIVSA-N 312.413 4.094 0 50 DIAA CCOc1ccccc1OCCCCOc1cccc(C=O)c1 2987099 WCJJHGLMEICTIX-UHFFFAOYSA-N 314.381 4.136 0 50 DIAA COc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1F 4748367 FMKOYKANGRYDGI-UHFFFAOYSA-N 313.250 4.105 0 50 DIAA COC(=O)c1ccc(C)c(NC(=O)c2oc3ccccc3c2C)c1 6235649 ROHDPJUHEZLZNN-UHFFFAOYSA-N 323.348 4.089 0 50 DIAA Cc1cc(C)c(NC(=O)c2sc3ncccc3c2N)c(C)c1 10010815 QBWQQDBRLKKUTE-UHFFFAOYSA-N 311.410 4.056 0 50 DIAA O=C(O)c1cc(-c2ccc(Cl)cc2)nn1-c1ccc(F)cc1 25761623 CAPOOSYFPALUPX-UHFFFAOYSA-N 316.719 4.030 0 50 DIAA Cc1cc(Cl)cc2c(N3CC(c4ccncc4)C3)ccnc12 72165496 SAGYIOTYMDUYGQ-UHFFFAOYSA-N 309.800 4.195 0 50 DIAA COc1ccc(-c2ncncc2-c2ccc(Cl)cc2)c(O)c1 95405724 JUJSYMCUJLFIGK-UHFFFAOYSA-N 312.756 4.178 0 50 DIAA C[C@@]1(C2CC2)CC(=O)N(Cc2c(F)ccc(Cl)c2Cl)C1 95521196 ZLBAJNZFUFVONI-OAHLLOKOSA-N 316.203 4.281 0 50 DIAA Clc1ccccc1NCc1nnc(-c2ccccc2)s1 120985589 KHMHXTJNJDDZIC-UHFFFAOYSA-N 301.802 4.471 0 50 DIAA CC(C)c1cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)no1 121108660 TVZJAHRXMRSECC-MRXNPFEDSA-N 312.413 4.208 0 50 DIAA O=C(O)c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 146019867 CIGQHGGYHBDEHX-UHFFFAOYSA-N 301.651 4.119 0 50 DIAA O[C@H](CC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 170600502 BJUQZWSBPZOEGF-SJFHUFEGSA-N 314.425 4.098 0 50 DIAA O=C([C@@H]1CCCC(F)(F)C1)N1CCC[C@H]1c1cccc(F)c1 253397145 OUEPHZISNFGOJW-HIFRSBDPSA-N 311.347 4.315 0 50 DIAA Cc1occc1-c1nnc(SC[C@@H]2CCC(F)(F)C2)o1 253401089 YAFAVXSUIUEEHW-SECBINFHSA-N 300.330 4.166 0 50 DIAA C[C@]12CC[C@@H]3[C@H](C=CC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]21CCO1 253499791 NJVFRSJSXBLKOW-QGVNFLHTSA-N 314.469 4.245 0 50 DIAA biogenic Cc1ccc(NC(=O)N(C)CCC[C@@H]2CCCO2)cc1Cl 299766109 AGWMWBAYQXFLAP-CQSZACIVSA-N 310.825 4.071 0 50 DIAA CC1(C)CN(Cc2c(C(=O)O)oc3ccccc23)[C@H]2CCC[C@H]21 378734434 MIHLMMPVDDNEEG-CABCVRRESA-N 313.397 4.142 0 50 DIAA Cn1cc(-c2ccc(F)c3cccnc23)c(-c2ccccc2)n1 426613586 HBIYNQYVNNZKEY-UHFFFAOYSA-N 303.340 4.441 0 50 DIAA Cc1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1C 62898 ZYEGQUPQCCHDBK-UHFFFAOYSA-N 301.345 4.257 0 50 DIAA O=C(CSC1CCCCC1)Nc1ccc(F)c(Cl)c1 149423 XUWOUYYSBMUZED-UHFFFAOYSA-N 301.814 4.484 0 50 DIAA S=C(Nc1ccccc1)N1CCC(Cc2ccccc2)CC1 282171 WUFSIDXHZXRVAW-UHFFFAOYSA-N 310.466 4.338 0 50 DIAA CCOc1ccccc1C(=O)Nc1ccccc1C(F)(F)F 311239 OXWPTFVOWUPGPM-UHFFFAOYSA-N 309.287 4.356 0 50 DIAA CCOC(=O)C1=C2c3ccc4ccccc4c3CC[C@]2(C)C(=O)C1 393201 LMMSXWNQPAMFAS-OAQYLSRUSA-N 320.388 4.082 0 50 DIAA CCOc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c(O)c1C 4756234 RUSXSMSMGNXTQM-UHFFFAOYSA-N 308.381 4.465 0 50 DIAA CCc1cccc(NC(=S)Nc2cc(C)ccc2OC)c1 6944278 KYEQVASSSGXGQG-UHFFFAOYSA-N 300.427 4.375 0 50 DIAA Cc1cccnc1NC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1 13745030 XJIRDMALBOXYIF-ZDUSSCGKSA-N 318.804 4.066 0 50 DIAA Brc1cccc(-c2nnc(-c3cccs3)o2)c1 16124173 JVUJDTWUKFHVDP-UHFFFAOYSA-N 307.172 4.228 0 50 DIAA c1ccc2oc(-c3n[nH]cc3CN3C[C@@H]4CCC[C@H]3C4)cc2c1 19760143 ZFQGFUVSOVUMFE-CJNGLKHVSA-N 307.397 4.197 0 50 DIAA CCc1cc(N[C@@H](C)c2cccc(OC)c2)n2nc(C)c(C)c2n1 72428669 AEAALHHFWCGGQA-AWEZNQCLSA-N 324.428 4.090 0 50 DIAA C[C@]1(Cc2ccccc2)CCCN1c1ccc(C(F)(F)F)nn1 170596916 ONTFCCUOEZGPPW-MRXNPFEDSA-N 321.346 4.097 0 50 DIAA CC[C@@H](OC1CCCC1)C(=O)N1CCC[C@@]2(CC=CCC2)C1 170626799 XXZDGZIGFCUFPB-MJGOQNOKSA-N 305.462 4.073 0 50 DIAA O=Cc1nc(-c2ccccc2)n2cc(C(F)(F)F)cc(Cl)c12 218898175 MERCBCIRTKHSNU-UHFFFAOYSA-N 324.689 4.486 0 50 DIAA C[C@H]1C[C@@H](C(=O)N2CCC(OC3CCC3)CC2)CC(C)(C)C1 416254464 BGWSWRHDQRFDOD-LSDHHAIUSA-N 307.478 4.009 0 50 DIAA CC[C@H](C)c1ccccc1OCC(=O)N(C)Cc1ccsc1 623510511 MWQSOQQHVAHWRL-AWEZNQCLSA-N 317.454 4.299 0 50 DIAA CCc1ccccc1C(=O)Nc1ccc(N2C(=O)CC[C@@H]2C)cc1 823534730 QKSQVYBZWMOSEA-AWEZNQCLSA-N 322.408 4.017 0 50 DIAA O=Cc1cn(Cc2c(F)cccc2Cl)nc1-c1ccccc1 37139 KJYMCEARQQAZDU-UHFFFAOYSA-N 314.747 4.203 0 50 DIAA O=C(Oc1ccccc1Cl)c1ccc(Br)cc1 149546 NIFUYNDYIWECMX-UHFFFAOYSA-N 311.562 4.322 0 50 DIAA O=C(O)C[C@H](c1ccccc1)c1ccc(O)c(Cl)c1Cl 228081 XZABTEQGIPYGCG-LLVKDONJSA-N 311.164 4.306 0 50 DIAA CCc1c(C)c2ccc(OCc3cccc(OC)c3)cc2oc1=O 488917 OFTJIMZSNMZVDH-UHFFFAOYSA-N 324.376 4.251 0 50 DIAA biogenic CC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3 535273 LXNVDYKJSYDDAX-UHFFFAOYSA-N 308.406 4.237 0 50 DIAA CCc1cccc(C)c1NC(=O)c1ccc(OC)c(Cl)c1 569297 MMWMHLFFWOXGER-UHFFFAOYSA-N 303.789 4.472 0 50 DIAA COc1cccc(NC(=O)CSc2cccc(Cl)c2)c1 5013781 NUJFJSQNCGJNAV-UHFFFAOYSA-N 307.802 4.079 0 50 DIAA FCCCCCn1ccc(-c2cccc(-c3cnccn3)c2)n1 19791089 JXUJJIVYOUBSMY-UHFFFAOYSA-N 310.376 4.147 0 50 DIAA Fc1cc(Cl)c(F)c(Br)c1Br 67800016 BMGADNCJESAMHV-UHFFFAOYSA-N 306.331 4.143 0 50 DIAA Cc1ccc(S(=O)(=O)[C@H](C)c2ncc(C(C)(C)C)o2)c(C)c1 177506828 XRSJLIRTQWRYDW-CYBMUJFWSA-N 321.442 4.124 0 50 DIAA CC(C)C[C@H](C(=O)Nc1cccc2ncccc12)n1cccc1 253413556 VCEVOQVTULZINA-GOSISDBHSA-N 307.397 4.262 0 50 DIAA CCCOc1ccc(NC(=O)c2cc(C(C)C)on2)cc1Cl 486952936 CDRLFUYIYQHABX-UHFFFAOYSA-N 322.792 4.493 0 50 DIAA C=CC(=O)N[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 1875367346 HTFPMLKLVITLBO-INIZCTEOSA-N 323.289 4.236 0 50 DIAA C[C@](O)(c1nc(-c2ccc(Oc3ccccc3)cc2)no1)C1CC1 2325752942 ZETQLAXEBHKMCI-LJQANCHMSA-N 322.364 4.146 0 50 DIAA O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccco1 110905 KITYVMPOBQVALD-UHFFFAOYSA-N 318.785 4.233 0 50 DIAA C[C@@H]1C[C@@H](C)CN(C(=O)c2cccc3c2-c2ccccc2C3=O)C1 171227 XCBFQMOXSCFTNJ-ZIAGYGMSSA-N 319.404 4.016 0 50 DIAA biogenic Cc1ccc(-c2nc(-n3nc(C)cc3C)c3ccccc3n2)cc1 227055 RGDVTSWXYXDOST-UHFFFAOYSA-N 314.392 4.408 0 50 DIAA O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1Cl 315803 GYTWBUOXRWAYCQ-UHFFFAOYSA-N 300.789 4.193 0 50 DIAA NC(=O)[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccccc1 2173566 CQNVIGGYUXKNSD-RTWAWAEBSA-N 315.416 4.282 0 50 DIAA CCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)O)c2c1 2525950 HVBSFINYLDLHJC-UHFFFAOYSA-N 307.349 4.171 0 50 DIAA CCCC[C@H](CC)C(=O)N1CCN(c2cccc(C)c2C)CC1 2767674 JKPQVNDAPRKKJD-SFHVURJKSA-N 316.489 4.168 0 50 DIAA Cc1cc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)F)n2n1 6787751 LYJYENGIDOLHOI-UHFFFAOYSA-N 317.383 4.443 0 50 DIAA C1=CC[C@H](CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)CC1 22468779 SREOCUTYLOXMPK-YSIASYRMSA-N 302.506 4.072 0 50 DIAA Cc1ccc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)nc1C 71745858 HFTREHDEMKGQDR-SFHVURJKSA-N 310.441 4.146 0 50 DIAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1Cl 170620054 YYXOFAGDXLMYPM-CQSZACIVSA-N 322.792 4.238 0 50 DIAA CC(C)[C@@H](CC(=O)N1CCc2sccc2C1)c1ccccc1 170863736 KPBBMEHOEBDADZ-QGZVFWFLSA-N 313.466 4.463 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N1CCC[C@@H]1C1CCCCC1 188618111 HMMZWRHQUYGSFN-MRXNPFEDSA-N 318.461 4.366 0 50 DIAA Cc1cc2cccc(NC(=O)N(C)CCC[C@@H]3CCCO3)c2o1 299801916 YVXKTQXPFALEBW-OAHLLOKOSA-N 316.401 4.164 0 50 DIAA O=C(Nc1ccc(OC[C@H]2CCCCO2)cc1)C1CCCCC1 827726874 SAJUYWFDQYYLHZ-GOSISDBHSA-N 317.429 4.153 0 50 DIAA Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1 102684 CTXOIIGIMLJCAG-UHFFFAOYSA-N 316.209 4.103 0 50 DIAA O=C(Nc1ccc(-c2nc3cccnc3o2)cc1)c1cccs1 452132 OJOYLXMLFHVSAF-UHFFFAOYSA-N 321.361 4.204 0 50 DIAA Cc1ccc(NC(=O)COc2ccc3ccccc3c2)c(C)c1 493264 CIRRYKNPMMKQIG-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA COc1ccc2c(c1)CC1=C2CC[C@]2(C)C1=CC[C@H]2OC(C)=O 1233515 PMVGRTXYGHOLDX-WOJBJXKFSA-N 310.393 4.067 0 50 DIAA COc1ccc(-c2c(C)oc3c(C)c(OC)ccc3c2=O)cc1 2996374 CJGYENJZOGISNH-UHFFFAOYSA-N 310.349 4.094 0 50 DIAA CCOc1c(Cl)cc(CNCc2ccccc2)cc1OC 4657531 TZGDNTBRAULIKG-UHFFFAOYSA-N 305.805 4.037 0 50 DIAA CCCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 6701389 YHLNNCQOZPEGJP-UHFFFAOYSA-N 315.394 4.170 0 50 DIAA CC(C)CCN(C)CC1CCN(CCc2cccc(F)c2)CC1 12203683 OPTKEIJZLVMMLW-UHFFFAOYSA-N 320.496 4.058 0 50 DIAA O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 13586781 JTLQUCGDQKGJMM-UHFFFAOYSA-N 310.353 4.500 0 50 DIAA COc1ccc(/C=C2/SC(=S)N=C2O)c2ccccc12 15933449 KYJIVSTXTVRGBR-MDWZMJQESA-N 301.392 4.178 0 50 DIAA Oc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3OCC[C@@H]23)c1 16626270 YUWRHOPLLNSCDE-RRQGHBQHSA-N 301.773 4.290 0 50 DIAA Cn1ccnc1CC[C@H]1CCCCN1Cc1ccc(Cl)s1 77485517 NYTRQTARYSSQAL-CYBMUJFWSA-N 323.893 4.122 0 50 DIAA O=C(c1cc(-c2cccs2)on1)N1CC2(CC2)c2ccccc21 172576143 LRJALMWKAJZWOU-UHFFFAOYSA-N 322.389 4.095 0 50 DIAA CC(=O)c1cc(CN(C)Cc2cccc3cnccc23)cs1 215296402 ORTIRONZLSGORW-UHFFFAOYSA-N 310.422 4.131 0 50 DIAA CC(=O)c1cc(CN(C)Cc2csc(C(C)C)n2)cs1 216454843 STLQYFWWWBQGKH-UHFFFAOYSA-N 308.472 4.163 0 50 DIAA CC(=O)Nc1ccc(NC(=O)Nc2ccsc2)c(Cl)c1 225550982 PCJYYROYDNTRPQ-UHFFFAOYSA-N 309.778 4.004 0 50 DIAA CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CC[C@@H](CC)O1 252675877 VIHFLBGQHIWGED-YDZRNGNQSA-N 315.457 4.129 0 50 DIAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@@]12C 257358425 UGIARLNNAPRCPF-ORRBJFQDSA-N 316.485 4.205 0 50 DIAA Cc1occc1CNc1ccc(-c2cn3c(n2)CCCC3)cc1 414364461 YMEREPUFDIUISO-UHFFFAOYSA-N 307.397 4.400 0 50 DIAA Cc1ccc(C)c(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)c1 642385503 SWCGKGWNEOWHGC-HNNXBMFYSA-N 312.413 4.152 0 50 DIAA CNC[C@H]1CCCN(Cc2cccc3c2oc2ccccc23)C1 823954615 DVJOEFDIMSHAII-OAHLLOKOSA-N 308.425 4.017 0 50 DIAA Oc1cccc(CNCC2(c3cccs3)CCCC2)c1F 1875317819 JUCIIICHHMEPJR-UHFFFAOYSA-N 305.418 4.194 0 50 DIAA Cc1ccc(C)c([C@@H](O)CN2CCC[C@@H]2c2ccccc2F)c1 2325828898 UVVFNWWSGWRWJD-UXHICEINSA-N 313.416 4.313 0 50 DIAA C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccc(C(C)(C)C)cc3)N2C1 2325863384 HVSWTHSOWRDFQL-IIDMSEBBSA-N 313.489 4.105 0 50 DIAA COc1ccc([C@H](C)NC(=O)Cc2cccc3ccccc23)cc1 59733 BNCZVBBMBGAYCM-HNNXBMFYSA-N 319.404 4.268 0 50 DIAA CC(C)=CCC(C)(C)[C@H]1OCCN1C(=O)Nc1ccccc1 195033 YBGABCRYBJTANW-MRXNPFEDSA-N 302.418 4.259 0 50 DIAA C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 449815 NTSZCBNHKYZDJK-LLVKDONJSA-N 309.287 4.111 0 50 DIAA Fc1ccc(NC(=S)N2CCc3ccccc3C2)cc1Cl 612379 AMHHZAWQGDLIBH-UHFFFAOYSA-N 320.820 4.234 0 50 DIAA CC[C@@H](NC(=O)c1ccc(Br)o1)c1ccc(C)cc1 2761571 MRVFIXRUACBUQX-GFCCVEGCSA-N 322.202 4.232 0 50 DIAA Cc1ccc2c(c1)C(=O)C(=O)N2Cc1c(Cl)cccc1Cl 5942800 BPSXVHXXRRLRGY-UHFFFAOYSA-N 320.175 4.031 0 50 DIAA Cc1ccc(-c2cnn3c(N4CCCCC4)cc(C)nc23)cc1 7636212 MEXUPILGQLUQKU-UHFFFAOYSA-N 306.413 4.003 0 50 DIAA O=c1[nH]c(/C=C/c2ccc(Cl)cc2Cl)nc2ccccc12 9166138 KLKLGPNXRLRJKL-SOFGYWHQSA-N 317.175 4.400 0 50 DIAA C[C@H]1CCc2c(sc3ncnc(N4CCC[C@@H](C)C4)c23)C1 12082652 NPMSJBHAVKZENB-NWDGAFQWSA-N 301.459 4.052 0 50 DIAA CCOc1cc(CN2CCC[C@@H]3CCCC[C@@H]32)ccc1OC 16662725 JCTVLHBCLHHSOQ-IRXDYDNUSA-N 303.446 4.249 0 50 DIAA CCc1nc(C)c(CN(Cc2ccc(SC)cc2)C2CC2)[nH]1 55166665 XPOKLVSGJWZIKW-UHFFFAOYSA-N 315.486 4.167 0 50 DIAA FC(F)(F)c1cccc(O[C@H]2CCN(Cc3ccccc3)C2)c1 59542704 ODHZGSJONPTACX-KRWDZBQOSA-N 321.342 4.359 0 50 DIAA Cc1cc(C)c(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cn1 77340489 ITJUUVRHGBLSTF-GOSISDBHSA-N 312.388 4.205 0 50 DIAA C[C@@H]1CC[C@@H](OC(=O)NC(C(F)(F)F)C(F)(F)F)C[C@H]1C 102061649 SZSOGTRGOFUSDT-BWZBUEFSSA-N 321.261 4.031 0 50 DIAA O=C(CCc1ccoc1)N[C@H](c1ccc(F)cc1)C1CCC1 177233659 UVYLZIPMPXLDKY-SFHVURJKSA-N 301.361 4.009 0 50 DIAA O=C(Nc1cccc(CCCO)c1)c1ccc(C2CCC2)cc1 252498698 RIVCKSAYEVQYGS-UHFFFAOYSA-N 309.409 4.131 0 50 DIAA C=CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1 1338395836 XVNALIKNICKWIN-MRXNPFEDSA-N 303.814 4.062 0 50 DIAA Cc1cc(NC(=O)c2cccc3c2OCC3)cc(C)c1Cl 1459420990 ZKSQHQKPBMSJJZ-UHFFFAOYSA-N 301.773 4.144 0 50 DIAA O=C(C1CCC2(CCC2)CC1)N1CCC(c2nccs2)CC1 1875280504 PXGBHLWHPNAQQI-UHFFFAOYSA-N 318.486 4.210 0 50 DIAA COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1C 293332 OTIJHCRYJCWAPF-UHFFFAOYSA-N 306.409 4.043 0 50 DIAA biogenic CC(C)(C)c1nnc(NC(=O)/C=C/c2ccccc2Cl)s1 319266 VJUJDJVMIHDOKA-CMDGGOBGSA-N 321.833 4.141 0 50 DIAA O=C(CCc1ccccc1)Nc1cccc(Br)c1 442928 FFGYTCRJOFIXJF-UHFFFAOYSA-N 304.187 4.020 0 50 DIAA CCc1cc2c(C)cc(=O)oc2cc1OCc1ccccc1OC 488587 BUZOZHQHMZSLJR-UHFFFAOYSA-N 324.376 4.251 0 50 DIAA biogenic C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)OC21CCCCC1 1425297 VIFOCXVHCLVGNY-GOSISDBHSA-N 310.397 4.094 0 50 DIAA Oc1c(Br)cc(Br)c2ccccc12 1693346 PSGUDVJPEWTBRM-UHFFFAOYSA-N 301.965 4.070 0 50 DIAA in-vitro CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1cccc3ccccc13)C2=O 2475631 SOVGKWQRCJRBNZ-MGPUTAFESA-N 307.393 4.156 0 50 DIAA biogenic COC(=O)c1ccc(/C=C/c2nc3cc(C)c(C)cc3o2)cc1 3901159 QLAXRNXBCBELEB-RMKNXTFCSA-N 307.349 4.402 0 50 DIAA CCN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O 4695291 HZNHWVJZSAJNJS-FOWTUZBSSA-N 309.390 4.410 0 50 DIAA CC(=O)c1ccc(N2CCN(C3CCCCCCC3)CC2)cc1 4981249 RYEPEWKFXSGNKW-UHFFFAOYSA-N 314.473 4.124 0 50 DIAA CCCOc1ccc(-c2nnc(S)n2-c2ccccc2)cc1 5694946 IFHGIMGQFFKAHC-UHFFFAOYSA-N 311.410 4.012 0 50 DIAA COc1ccc(-c2noc(-c3ccc(OC(C)C)cc3)n2)cc1 8570373 IYGRCAYTSXIWQK-UHFFFAOYSA-N 310.353 4.199 0 50 DIAA Cc1cc(Br)c(NC(=O)c2cccs2)cc1C 10824611 KFRDGHFGFIDPAN-UHFFFAOYSA-N 310.216 4.380 0 50 DIAA Cc1cccc(C(=O)Nc2nc(-c3ccc(C)s3)ns2)c1 28291797 CEEOICFIFMBTKL-UHFFFAOYSA-N 315.423 4.136 0 50 DIAA Cc1cn(Cc2nc(-c3ccccc3Cl)oc2C)c(C)n1 67871517 FYKZIIIGFCRMQN-UHFFFAOYSA-N 301.777 4.165 0 50 DIAA Fc1c(CN2CCCC2)cccc1Oc1nccc2occc12 67947632 JTHILQQJBGPQMR-UHFFFAOYSA-N 312.344 4.355 0 50 DIAA C[C@H](c1ccc(-c2ncnc3[nH]ccc23)cc1)N1CCCCC1 97521956 QJHICZVGARPPML-CQSZACIVSA-N 306.413 4.172 0 50 DIAA CC[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2[C@H](CC)c2ccccc2)O1 252675876 VIHFLBGQHIWGED-NCXUSEDFSA-N 315.457 4.129 0 50 DIAA COc1ccc(-c2ccccc2)cc1NC(=O)N1CCC[C@H]1C 299770303 RGTONBWCAFAWKO-CQSZACIVSA-N 310.397 4.378 0 50 DIAA O=C(c1cccnc1/C=C/C1CCCCC1)N1C[C@@H]2CC[C@H]1C2 1565514617 YPBJCIRYIKJLCJ-IEPXPHTDSA-N 310.441 4.300 0 50 DIAA CCCCn1nc(C2CCCC2)nc1-c1cc(C)n(C(F)F)n1 2100556898 UYVLVOGIDADTLN-UHFFFAOYSA-N 323.391 4.303 0 50 DIAA COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(OC)c1 123326 FTHOLCYKOSGGBQ-UHFFFAOYSA-N 313.397 4.254 0 50 DIAA CCOC(=O)c1ccc(/C=C/c2ccc(C(=O)OCC)cc2)cc1 392988 DLDMSMRLGYFVHW-AATRIKPKSA-N 324.376 4.210 0 50 DIAA O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1 393674 MJNIRKGFUIUCQO-UHFFFAOYSA-N 314.348 4.427 0 50 DIAA in-vitro O=Cc1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)o1 470166 VCVNGJBTRZCYPE-UHFFFAOYSA-N 306.317 4.116 0 50 DIAA O=C(c1ccco1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 620276 VEIXLXIVAMCBLZ-GOSISDBHSA-N 316.360 4.271 0 50 DIAA O=C(CC1CCCCC1)Nc1ccc(Br)cc1F 858816 QTBQZARUGVNESU-UHFFFAOYSA-N 314.198 4.497 0 50 DIAA CC[C@H](C)c1ccc(NC(=S)N[C@@H](C)[C@H]2CCCO2)cc1 1118890 VZNJKBBAYIQBMP-HEHGZKQESA-N 306.475 4.054 0 50 DIAA Cc1[nH]c2ccc(Cl)c3c2c1CCN1C(=O)OC(C)(C)[C@@]31C 1238614 XTRYHVDJCBTAAW-QGZVFWFLSA-N 318.804 4.132 0 50 DIAA O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccncc1 1791418 HQCHZJVZTOXQFP-UHFFFAOYSA-N 315.785 4.111 0 50 DIAA CC(C)Oc1ccccc1NC(=O)Cc1ccc(Cl)cc1 10683967 FNZUXYIULVHTIC-UHFFFAOYSA-N 303.789 4.308 0 50 DIAA c1ccc2sc(-c3nccn3CCCn3ccnc3)cc2c1 67692169 FYCICNSBAUUETO-UHFFFAOYSA-N 308.410 4.052 0 50 DIAA Cc1ccc2nc(C)cc(C(=O)N3CC[C@@H]3c3ccccc3)c2c1 77564037 XVABLTQEVIYMSX-HXUWFJFHSA-N 316.404 4.439 0 50 DIAA CC[C@@H]1CCCCN1C(=O)[C@@H](C)Nc1ccc2[nH]c(C)cc2c1 170650937 DGNLMKKVTUNUOH-RHSMWYFYSA-N 313.445 4.068 0 50 DIAA Cc1ccc(CCCC(=O)N2CCC(C(F)(F)F)CC2)cc1 173461010 CYANLGQETOMDDH-UHFFFAOYSA-N 313.363 4.119 0 50 DIAA CCCCc1nnc(NCc2cccc(-c3cccnc3)c2)o1 181660922 UOOKYHHMDYTKCA-UHFFFAOYSA-N 308.385 4.086 0 50 DIAA O=C(N[C@@H](CCCO)c1ccccc1)c1ccc(C2CCC2)cc1 189487807 ZXYZLQKOMIGDCC-FQEVSTJZSA-N 323.436 4.198 0 50 DIAA CC(C)(C)n1ccc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1 220545365 CRLIRPMAHKAUQN-KRWDZBQOSA-N 310.441 4.263 0 50 DIAA O=C(CC(C1CCC1)C1CCC1)N1CC[C@H](c2ccccn2)C1 861519945 XQCDFSHKQLERSI-KRWDZBQOSA-N 312.457 4.004 0 50 DIAA CCn1c(C)nc2cncc(-c3ccccc3OCC3CC3)c21 1875268366 NMEDUIUTVMKULY-UHFFFAOYSA-N 307.397 4.215 0 50 DIAA Cc1c(C(=O)N2C[C@H](C)c3ncccc32)oc2ccc(F)cc12 1875340971 AXXYMOWQKVDRHR-JTQLQIEISA-N 310.328 4.039 0 50 DIAA O=C(OCCc1cn2ccccc2n1)c1cccc(C2CCC2)c1 2325870438 YCQONLNSHJGSSA-UHFFFAOYSA-N 320.392 4.001 0 50 DIAA COc1ccc(CNC(=O)c2oc3cc(C)c(C)cc3c2C)cc1 353020 JKEFDOVTMGATIY-UHFFFAOYSA-N 323.392 4.297 0 50 DIAA COc1ccc(C(=O)Nc2ccc(C)cc2Br)cc1 408045 CUPNQURDPDCBRB-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA Cc1c(Br)ccc(NC(=O)c2ccccc2)c1C 474023 NMKCOISUXXOYQQ-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA COc1ccccc1CNC(=O)Nc1cccc2ccccc12 2763641 BDXLJPYOGNLCKV-UHFFFAOYSA-N 306.365 4.170 0 50 DIAA COc1cccc(NC(=O)NCCCSC2CCCCC2)c1 2933515 QYAHVKRROIGYKL-UHFFFAOYSA-N 322.474 4.273 0 50 DIAA CC[C@H](O)c1nc2ccccc2n1CCCCOc1ccccc1 7548481 HCAYYQLESAJNMU-IBGZPJMESA-N 324.424 4.339 0 50 DIAA COc1ccc(C[C@H](C)NCc2cccc(C(F)(F)F)c2)cc1 19636659 MWKBBHQWUSYYJS-ZDUSSCGKSA-N 323.358 4.435 0 50 DIAA c1ccc2oc(-c3n[nH]cc3CN3C[C@H]4CCC[C@@H]3C4)cc2c1 253600797 ZFQGFUVSOVUMFE-XJKSGUPXSA-N 307.397 4.197 0 50 DIAA C[C@@H]1CN(C(=O)c2ccc(C3CCOCC3)cc2)c2ccccc21 630749904 LHUZMCVPWMLETC-OAHLLOKOSA-N 321.420 4.345 0 50 DIAA COCC1(CCNC(=O)N2CC[C@H](CC(C)(C)C)C2(C)C)CC1 1478865289 RFUFJODDMLBXEQ-OAHLLOKOSA-N 324.509 4.049 0 50 DIAA O=C(Nc1ccc2n[nH]cc2c1)N[C@H]1CC[C@H](c2ccccc2)C1 1776002230 BGOXCCFXRUVRJJ-HOCLYGCPSA-N 320.396 4.021 0 50 DIAA Cc1nc2c(CNc3ccc4c(c3)CCCC(=O)N4)cccc2o1 1875290871 GIUDXDSJKWDNHJ-UHFFFAOYSA-N 321.380 4.023 0 50 DIAA Cc1ccc2c(Cl)c(OC(=O)/C=C/c3cccnc3)ccc2n1 2325742661 UPSQPPBMGKWCQY-WEVVVXLNSA-N 324.767 4.210 0 50 DIAA COc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C 389038 CMIJNJYLEFDUKS-UHFFFAOYSA-N 314.312 4.350 0 50 DIAA Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1C 464467 PRPDAFLTKPTNNZ-ZDUSSCGKSA-N 303.789 4.363 0 50 DIAA Clc1cccc(-c2nnc3sc(-c4cccs4)nn23)c1 523656 SKOLLXNUEPSYSU-UHFFFAOYSA-N 318.814 4.235 0 50 DIAA COc1ccc(Br)cc1CN[C@H](C)c1ccccc1 4657444 NTXCIUMEAPDNGT-GFCCVEGCSA-N 320.230 4.309 0 50 DIAA CCOc1ccc(C(=O)Nc2cccc3nc(C)ccc23)cc1 6702952 YWYKNJQLUCWKEB-UHFFFAOYSA-N 306.365 4.194 0 50 DIAA O=C(Nc1cccc(F)c1)c1ccc(CN2CCCCC2)cc1 10335640 LQWKUTHVGJMYQU-UHFFFAOYSA-N 312.388 4.064 0 50 DIAA Clc1ccc([C@H]2CCCN(CCc3cccnc3)C2)cc1 19146011 SPPUSGMLRVVNLO-KRWDZBQOSA-N 300.833 4.157 0 50 DIAA Cc1ccc(C(C)(C)C)c(OCCCN2C[C@@H](C)O[C@H](C)C2)c1 20167943 FMWUSLYWNUBRIU-IAGOWNOFSA-N 319.489 4.171 0 50 DIAA CC(C)(C)OC(=O)Nc1cc(Br)cc(F)c1F 38537642 WAJJWHFSXMLRKP-UHFFFAOYSA-N 308.122 4.074 0 50 DIAA Cc1ccccc1NC(=O)N1CCC[C@@H]1c1cc(C(C)C)no1 64985059 TZZMPDUOYPYSTN-MRXNPFEDSA-N 313.401 4.475 0 50 DIAA Fc1ccc(CC[C@H]2CCCN(c3nccs3)C2)c(F)c1 72418668 GWORSFOAONSZNV-GFCCVEGCSA-N 308.397 4.271 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc(Br)cc1Cl 74938036 MMEJPTJXEPYWQC-UHFFFAOYSA-N 306.587 4.450 0 50 DIAA COc1ccccc1NC(=O)N1CCCCC[C@H]1c1ccco1 76937723 UUZFAHJNWNXSCA-HNNXBMFYSA-N 314.385 4.437 0 50 DIAA Cc1ccc2c(C)c(C(=O)N3CCC[C@@H]3c3cccnc3)oc2c1 91574902 VYHODLKFRMQPJL-QGZVFWFLSA-N 320.392 4.422 0 50 DIAA Nc1ccnc(Cl)c1Sc1ccc(Br)cc1 116985603 DUISLAFDHVWKJR-UHFFFAOYSA-N 315.623 4.231 0 50 DIAA CC(C)c1cccc(CN(CCCO)[C@H]2CCc3ccccc32)n1 131624727 JGYUXSDTGOTFOC-NRFANRHFSA-N 324.468 4.077 0 50 DIAA C[Si](C)(C)[C@@H]1[C@@H](C(=O)O)C1(c1ccccc1)c1ccccc1 169828940 WQBLOXHZIPKHPI-DLBZAZTESA-N 310.469 4.396 0 50 DIAA OC1(C(F)(F)F)CCC(NCc2cccc3ccccc23)CC1 396380705 VMMPQNQBIQYUOT-UHFFFAOYSA-N 323.358 4.165 0 50 DIAA CCCN(CCC1=CCCCC1)C(=O)c1cc(C(F)F)[nH]n1 426475430 MTMXBRVIOIDJKQ-UHFFFAOYSA-N 311.376 4.090 0 50 DIAA Cc1nc(N(C)Cc2csc(C(C)C)n2)c2ccsc2n1 1167004954 MYRXGXNHHSDBMP-UHFFFAOYSA-N 318.471 4.216 0 50 DIAA Fc1cccnc1NC[C@H](c1ccccc1)N1CCCCCC1 1529195336 JZJJZZOINBHZDP-GOSISDBHSA-N 313.420 4.250 0 50 DIAA CCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)[C@H]1C=CCC1 1875354817 PVLAVNDWDFZGAV-NSHDSACASA-N 321.442 4.127 0 50 DIAA OC[C@@]1(NCc2cccc(CC3CCC3)c2)CC2CCC1CC2 2325842363 WAZBMJPYAFVWIL-JITJBCMDSA-N 313.485 4.060 0 50 DIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(F)cc1 129872 GXGBOFUHGUXFIF-LLVKDONJSA-N 307.752 4.194 0 50 DIAA O=C(N/C=C/c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 3105704 JGKPPGDPPZEFAG-MDZDMXLPSA-N 321.207 4.464 0 50 DIAA O=C(c1ccc(Cl)cc1)[C@H]1CCCN(C2CCSCC2)C1 12387081 DXZUGEBKHROFSJ-AWEZNQCLSA-N 323.889 4.130 0 50 DIAA Nc1nc(Br)c2ccccc2c1-c1ccc(F)cc1 20384837 YMGDDURRPRLJCZ-UHFFFAOYSA-N 317.161 4.386 0 50 DIAA CC(C)Oc1ccc(CNc2cccc(C(=O)O)c2)cc1Cl 43190926 NRUNKAOGVMOOLN-UHFFFAOYSA-N 319.788 4.438 0 50 DIAA COc1cccc(CC[C@@H]2CCCN(c3nccs3)C2)c1 72429903 MROKRDDDROLQQX-HNNXBMFYSA-N 302.443 4.001 0 50 DIAA CN(C(=O)c1cccc2cnccc12)[C@@H]1CCCc2ccccc21 91807971 WHJMKJWQXCMWOQ-HXUWFJFHSA-N 316.404 4.384 0 50 DIAA CC(=O)N1c2cc(O)ccc2[C@](C)(c2ccccc2)CC1(C)C 1857526093 JUSNRVSFRRYPCE-FQEVSTJZSA-N 309.409 4.233 0 50 DIAA C[C@H](CCc1ccc(O)cc1)N(C)Cc1cc(O)ccc1Cl 1875334397 MJWZTIMVDUASSW-CYBMUJFWSA-N 319.832 4.204 0 50 DIAA COc1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1 291007 ARNIATVNQNPCHO-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA Cc1ccc(OCCC(=O)Nc2ccc(F)c(Cl)c2)cc1 319224 OVLNSFKCQSFSNA-UHFFFAOYSA-N 307.752 4.195 0 50 DIAA O=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3)cc2o1 383177 WVKLERKKJXUPIK-UHFFFAOYSA-N 320.266 4.391 0 50 DIAA CCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 2079419 PRFHIRUXVYZSPA-UHFFFAOYSA-N 321.376 4.477 0 50 DIAA CC(C)(C)OC(=O)NCCCCCCCCCCC(=O)O 4899526 HPTPZJBSQUULAV-UHFFFAOYSA-N 301.427 4.107 0 50 DIAA in-vitro Cc1c[nH]c(CN2CCc3c([nH]c4ccccc34)[C@@H]2C(C)(C)C)n1 12303345 PIMARXCXLBNQMX-LJQANCHMSA-N 322.456 4.345 0 50 DIAA Cc1ccc(-c2ccccc2CN[C@@H]2COc3ccccc3C2)o1 23339621 MNSGJUYFJDAIOP-SFHVURJKSA-N 319.404 4.348 0 50 DIAA Cc1c[nH]c(C(=O)N2CCC[C@H](CCc3ccccc3C)C2)c1 71738849 FJNGXNWJRGATDP-QGZVFWFLSA-N 310.441 4.117 0 50 DIAA C[C@@H](c1cncs1)N(C)Cc1ccc(CCC(C)(C)O)cc1 72468013 NQOGZIMYEPYVTP-AWEZNQCLSA-N 318.486 4.040 0 50 DIAA CC(C)Oc1c(Br)cc(F)cc1Br 90411344 CUWJTUGTPSDUMD-UHFFFAOYSA-N 311.976 4.138 0 50 DIAA in-vitro c1ccc(Oc2ccccc2-c2nc([C@@H]3CCOC3)no2)cc1 96153601 JHRXWQGCIJIWPB-CYBMUJFWSA-N 308.337 4.033 0 50 DIAA CC[C@H](OC1CCCCC1)C(=O)Nc1cccc2[nH]ccc12 152296008 ARYTVQKQLYBXPO-KRWDZBQOSA-N 300.402 4.234 0 50 DIAA C[C@H](NC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)c1csc(C2CC2)n1 170626306 FFEXTVVGVFLXCH-NRWUCQMLSA-N 321.490 4.205 0 50 DIAA CCCC[C@H](c1cccnc1)N(C)Cc1cncn1C(C)C 244884318 YJWRRLXYQOMXAX-GOSISDBHSA-N 300.450 4.222 0 50 DIAA CC[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1ccccc1Br 252512027 LOYGNZRXGUBQLO-BVIHXZOGSA-N 322.246 4.063 0 50 DIAA Cc1nc(-c2cc([C@H](C)N[C@@H]3CCCC[C@H]3O)cs2)cs1 252535966 HHYOALFLDJVXJW-PSOPSSQASA-N 322.499 4.134 0 50 DIAA Cc1nc(C(C)C)oc1CN1CCCC[C@H]1c1nccs1 428416235 FDGDFXVFBPGNRF-ZDUSSCGKSA-N 305.447 4.290 0 50 DIAA CCC[C@@H](NCc1cccnc1N1CCCC1)c1ccccc1 658099153 AANMYTZTDCFZKI-LJQANCHMSA-N 309.457 4.313 0 50 DIAA FC(F)(F)Cc1cccc(-c2nccn2C2CCOCC2)c1 1857695600 QGUMBLDMAHNRFL-UHFFFAOYSA-N 310.319 4.006 0 50 DIAA COc1ccccc1/C=C/C(=O)Nc1ccc(Cl)cc1C 149707 TVEIRNAQXTZTTB-JXMROGBWSA-N 301.773 4.309 0 50 DIAA Cc1ccccc1NC(=O)c1c(N)sc2c1CC[C@H](C)C2 191617 CTHCBCDUOPNUAP-JTQLQIEISA-N 300.427 4.016 0 50 DIAA CC(=O)c1cccc(OCc2ccc(Br)cc2)c1 471822 GSPANHMBPVYNMN-UHFFFAOYSA-N 305.171 4.231 0 50 DIAA CC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 2797600 XZAQVIRITJBWHT-UHFFFAOYSA-N 320.348 4.105 0 50 DIAA CC(C)c1ccccc1OCC(=O)Nc1c(F)cccc1F 65363746 SDQXOSHFZMOGIU-UHFFFAOYSA-N 305.324 4.106 0 50 DIAA CCc1nn2c(-c3cccnc3)ccnc2c1-c1ccc(F)cc1 71385033 JEXDGCMXOLLGDA-UHFFFAOYSA-N 318.355 4.160 0 50 DIAA CC(C)(C)NC[C@](O)(c1ccccc1)c1cc2ccccc2o1 96027700 ASQLFPNCWHPNMB-FQEVSTJZSA-N 309.409 4.057 0 50 DIAA COc1cccc(-c2nc(-c3ccc(F)cc3)c(S)[nH]2)c1 100020921 SWTTYFRYINLNSO-UHFFFAOYSA-N 300.358 4.180 0 50 DIAA in-vitro COc1ccccc1[C@@H]1C[C@H]1C(=O)N(C)[C@@H](C)c1ccccc1 229408168 MBHTVIULRIQAPH-JCGIZDLHSA-N 309.409 4.018 0 50 DIAA Cc1ccccc1NC(=O)[C@@H](C)N1CCC[C@H]1c1ccsc1 247991658 NBYKEYBTYQIATB-PBHICJAKSA-N 314.454 4.221 0 50 DIAA CC(C)C(=O)Nc1ccc(N[C@@H](C)C[C@H]2CCCCCN2)cc1 261779664 RQXLXELYKFQCHK-MAUKXSAKSA-N 317.477 4.004 0 50 DIAA Cc1cccc2c1[C@H](C)C[C@@H]2CC(=O)O[C@H]1C[C@H](n2ccnc2)C1 2325798836 CJXJKCSOAGKPJC-QBPKDAKJSA-N 324.424 4.119 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(C)c1 121427 FYEMVIQJUGCUEU-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA Cc1c(NC(=O)Nc2ccccc2Cl)sc(=S)n1C 188194 INYNKFRIKFSGJU-UHFFFAOYSA-N 313.835 4.422 0 50 DIAA aggregator Cc1ccccc1C(=O)Nc1cccc(NC(=O)CC(C)C)c1 317329 LVEKVBAHRHRUIT-UHFFFAOYSA-N 310.397 4.232 0 50 DIAA O=C(Oc1ccc(Cl)cc1Br)c1cccs1 359031 NFOMIQYWXSWQIN-UHFFFAOYSA-N 317.591 4.383 0 50 DIAA C[C@@]12CCN(C(=S)Nc3ccccc3)[C@@]1(C)Nc1ccccc12 1424573 MFHJFBQUTBJMTR-RBUKOAKNSA-N 323.465 4.189 0 50 DIAA O=C(c1cccc(Cl)c1)N1CCc2[nH]c3ccccc3c2C1 9899740 GIPBOYCCWGYNKR-UHFFFAOYSA-N 310.784 4.020 0 50 DIAA CC(C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1 12383086 IXHCDLWFXUVAFC-ZDUSSCGKSA-N 301.361 4.355 0 50 DIAA CC(C)(C)CN1CCC[C@@H](c2n[nH]cc2-c2ccc(F)cc2)C1 15069761 OFFUGHOQBXGIFF-OAHLLOKOSA-N 315.436 4.441 0 50 DIAA Cc1ccnc(C[C@@H](C)N(C)Cc2c(Cl)cncc2Cl)c1 55054165 WNSOKWVWDRRFBN-GFCCVEGCSA-N 324.255 4.155 0 50 DIAA Fc1ccc(-c2cccc(-c3nc([C@@H]4CCOC4)no3)c2)cc1 96162109 UZCIQHQGOXQGFE-OAHLLOKOSA-N 310.328 4.047 0 50 DIAA CO[C@@H]1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 97551480 CKLJTDXVDAILGM-GOSISDBHSA-N 317.816 4.353 0 50 DIAA Cc1c(CNc2nnc(C(C)C)s2)n(C)c2ccccc12 170618586 YCGXIGKZXNECRP-UHFFFAOYSA-N 300.431 4.074 0 50 DIAA COc1cccc(C)c1C(=O)N(Cc1ccccc1)CC1CC1 824792610 LZVUHXDPFOJXDM-UHFFFAOYSA-N 309.409 4.056 0 50 DIAA CC(C)C[C@@H](C(=O)Nc1cccc2c1ccn2C)n1cccc1 888105169 YVKBDQKXKUEUNT-SFHVURJKSA-N 309.413 4.206 0 50 DIAA COc1ccccc1C(=O)Nc1nc(-c2ccccc2)c(C)s1 175494 ZNTGWGUWVZPMCF-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA CCCCc1ccc(-c2c(C)sc(N)c2C(=O)OC)cc1 2752695 RRXUGONXABGPJS-UHFFFAOYSA-N 303.427 4.435 0 50 DIAA COc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1OC 3905829 OVVDLNLXVMGBMW-RMKNXTFCSA-N 307.349 4.128 0 50 DIAA biogenic Cc1ccc([C@@H](C)CCN2CCN(c3ccc(F)cc3)CC2)o1 5031897 ZECOJURMMLMNFK-HNNXBMFYSA-N 316.420 4.043 0 50 DIAA COc1cccc(CC[C@@H]2CCCN(C3CCSCC3)C2)c1 12209914 PRQNZSDFJAGKIX-KRWDZBQOSA-N 319.514 4.235 0 50 DIAA COc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1 13519928 VDPNORCJOUDKIY-UHFFFAOYSA-N 306.818 4.466 0 50 DIAA O=C(Nc1ccncc1)c1sc2cccc(F)c2c1Cl 16605697 PVEJUIKQSXHGAA-UHFFFAOYSA-N 306.749 4.341 0 50 DIAA CCCCC(=O)Nc1ccc(C)cc1NC(=O)[C@@H]1CC=CCC1 55324822 DPUJROSBFBUYHE-OAHLLOKOSA-N 314.429 4.419 0 50 DIAA Cc1c(O)cccc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1 77408357 CWVVWBLJVNKKLV-KRWDZBQOSA-N 313.372 4.207 0 50 DIAA CC(C)c1cnc(CNC[C@H]2CCO[C@@H]2c2ccccc2)s1 328628715 NYWVHBWSQSSWBF-CRAIPNDOSA-N 316.470 4.134 0 50 DIAA O=C(c1ccc(-c2ccc3nc[nH]c3c2)cc1)N1CCCCCC1 426647945 PJSVBXYEGZGXTO-UHFFFAOYSA-N 319.408 4.246 0 50 DIAA Cc1cccc([C@@H](C)NC(=O)c2cccnc2SC(F)F)c1 837165882 AWHKYQGWXJPKIA-LLVKDONJSA-N 322.380 4.196 0 50 DIAA Cc1nccnc1CN1C[C@H](c2ccccc2)Cc2ccccc21 1875360564 IMAOJRIAEJSCCP-LJQANCHMSA-N 315.420 4.132 0 50 DIAA CCOc1ccccc1NC(=O)/C=C/c1ccccc1Cl 64109 CBAYWDSATBNABO-VAWYXSNFSA-N 301.773 4.391 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1 397562 MQWQJQSAICDXQF-UHFFFAOYSA-N 321.174 4.102 0 50 DIAA Cc1cc2ncn(C(=O)c3cccc4ccccc34)c2cc1C 454854 ZVEHUIXPGGPWAT-UHFFFAOYSA-N 300.361 4.495 0 50 DIAA Cc1cc(C)c(C)c(Cn2c([C@@H](C)O)nc3ccccc32)c1C 572467 CIKMCBIZTJBKHQ-MRXNPFEDSA-N 308.425 4.372 0 50 DIAA C[C@H](Oc1ccccc1)C(=O)Nc1cccc(Cl)c1Cl 1170353 HWNHRECBFJGFJT-JTQLQIEISA-N 310.180 4.399 0 50 DIAA CCCOc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 2904586 MZGUGJRYAQXAQJ-UHFFFAOYSA-N 300.358 4.128 0 50 DIAA FC(F)(F)c1cccc(N2CCN(C[C@@H]3CC=CCC3)CC2)c1 4980590 JQYDSAVYMCXYTA-OAHLLOKOSA-N 324.390 4.184 0 50 DIAA Cc1ccc(NC(=O)N2C[C@@H]3CCCN3c3ccccc32)c(C)c1 8602765 AIGCXDXMCWAFEO-INIZCTEOSA-N 321.424 4.324 0 50 DIAA CCc1nn(C)c(Cl)c1CN1CCC[C@@H]1c1ccc(F)cc1 72163763 ZTKANPFONPGDRK-MRXNPFEDSA-N 321.827 4.112 0 50 DIAA C=Cc1cnc2c(ccn2COCC[Si](C)(C)C)c1OC 203974562 RPZAGPYYXNOISE-UHFFFAOYSA-N 304.466 4.000 0 50 DIAA COCC1(NC(=O)c2ccc(-c3cccs3)cc2)CCCC1 299800922 WPPOEMCQTUDKFG-UHFFFAOYSA-N 315.438 4.104 0 50 DIAA C(=C/c1ccccc1)\CNc1nc2ccccc2n2cncc12 1458278819 CVTYUXSOPDJFNA-RMKNXTFCSA-N 300.365 4.008 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1C 1775971440 SHIRYIIXEUMVRB-UHFFFAOYSA-N 323.845 4.374 0 50 DIAA COc1ccc(-c2oncc2-c2cc(OC)cc(OC)c2)cc1 1848444064 GUCIPQABESCJEW-UHFFFAOYSA-N 311.337 4.034 0 50 DIAA CC(C)c1ccccc1NC(=O)N(C)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 1875260091 XDKXDOHXVCUJDD-USXIJHARSA-N 316.445 4.087 0 50 DIAA O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1 9090 JZRMBDHPALEPDM-UHFFFAOYSA-N 322.755 4.017 0 50 DIAA in-vivo CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 354414 OEIFVAZPDUQUCD-UHFFFAOYSA-N 323.845 4.438 0 50 DIAA Cc1cc(NC(=O)NC2CCCCC2)ccc1Br 388966 HUJKXVVMNUMLFR-UHFFFAOYSA-N 311.223 4.212 0 50 DIAA COc1cccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 620305 RBXGTEUGWCLGFT-AWEZNQCLSA-N 305.377 4.339 0 50 DIAA Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(Br)o2)c1 1056062 WQWSRQOIGLOXTM-NSHDSACASA-N 322.202 4.150 0 50 DIAA Cc1ccc(C)c(-c2csc(NC(=O)c3cccnc3)n2)c1 1791402 PBUJLKNDUIKLHA-UHFFFAOYSA-N 309.394 4.074 0 50 DIAA CCCc1cc(NC(C)C)n2nc(C)c(-c3ccccc3)c2n1 2351110 ZYGLPYXKHMLURP-UHFFFAOYSA-N 308.429 4.478 0 50 DIAA Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 4086352 CSJWRKBDKXOSLX-UHFFFAOYSA-N 320.388 4.478 0 50 DIAA CCc1ccccc1NC(=O)c1cccc(NC(=O)C(C)C)c1 4673103 ZSTUTJARVVTXKZ-UHFFFAOYSA-N 310.397 4.096 0 50 DIAA COc1ccc(Cl)cc1NCC[C@@H](O)c1ccc(F)cc1 5941186 VARXYJUUTDNBCQ-OAHLLOKOSA-N 309.768 4.023 0 50 DIAA C[C@@H]1CCCCN1C(=S)Nc1ccc(Br)cc1 6571776 FKLIVZNQJLKDFO-SNVBAGLBSA-N 313.264 4.020 0 50 DIAA COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCCC1 6700786 KKMMWFGTTGKULH-UHFFFAOYSA-N 301.308 4.233 0 50 DIAA O=C(Nc1ccncc1)c1sc2cc(F)ccc2c1Cl 16580821 KHYMGJKOOXXWJK-UHFFFAOYSA-N 306.749 4.341 0 50 DIAA C[C@]1(O)CC[C@H](N(Cc2ccccc2)Cc2ccccc2)CC1 113703520 VUDCIAAEXANVNX-MEMLXQNLSA-N 309.453 4.382 0 50 DIAA CN(C(=O)CCc1ccc2[nH]ccc2c1)[C@H]1CCc2ccccc21 179705680 UMSBITCIJLTMRC-FQEVSTJZSA-N 318.420 4.246 0 50 DIAA C[C@H](Sc1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 229613585 DRMVBDRUIKPZNG-LMOYCYGVSA-N 309.450 4.247 0 50 DIAA C[C@@H](NCc1nnc(C2CC2)s1)c1c(F)cccc1Cl 450681281 LZJSWCXEJHOJIH-MRVPVSSYSA-N 311.813 4.059 0 50 DIAA O[C@H](c1ccc(-c2cccc(Cn3ccnc3)c2)cc1)C1CCC1 846781082 ZOPNUZFSOZRFGV-NRFANRHFSA-N 318.420 4.432 0 50 DIAA Cc1n[nH]cc1CN(C)Cc1ccc(SC2CCCCC2)o1 952965737 RQWWTJXHQFZOCT-UHFFFAOYSA-N 319.474 4.368 0 50 DIAA Cc1ccc(-c2cncc(C(C)(C)O)c2)c(-n2nc(C)cc2C)c1 1506415686 ZKLIQVFSJUAQFS-UHFFFAOYSA-N 321.424 4.087 0 50 DIAA Cc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)c(C)c1 102459 GGLVTLJDBMEKMD-UHFFFAOYSA-N 301.345 4.257 0 50 DIAA O=S(=O)(/C=C/C=C/Sc1ccccc1)c1ccccc1 2835695 GFTIFHCOENKKEV-FNCQTZNRSA-N 302.420 4.280 0 50 DIAA COc1cccc(OC)c1OCCOc1ccc(C)cc1Cl 2984078 KPJGQXSCOIXKNK-UHFFFAOYSA-N 322.788 4.123 0 50 DIAA CC1C[C@H](C)N(C(=O)c2cc(-c3ccc(F)cc3)no2)[C@@H](C)C1 6872610 YGXSIECDCBRGFF-STQMWFEESA-N 316.376 4.130 0 50 DIAA Cc1[nH]c2ccc(-c3nnc(S)n3-c3ccccc3)cc2c1C 8684823 ISVWLWDCCGLSAL-UHFFFAOYSA-N 320.421 4.321 0 50 DIAA CC(C)CCC(=O)N1CCCC[C@@H]1CCc1ccc(O)cc1 20601859 ZESDDMBUYIQFJB-QGZVFWFLSA-N 303.446 4.142 0 50 DIAA CCc1onc(C)c1[C@H]1CCCN1C(=O)Nc1cccc(C)c1 33270634 WJJJYZUTYCEDMD-OAHLLOKOSA-N 313.401 4.223 0 50 DIAA Fc1ccccc1N1CCN(Cc2ccc3ccccc3c2)CC1 55543757 YIJIQYQOJRACRV-UHFFFAOYSA-N 320.411 4.301 0 50 DIAA Cc1ccc2[nH]c(C(=O)N3CCC[C@@H]3c3cc(C)on3)c(C)c2c1 92001471 DBXKRCGPQNGVDQ-QGZVFWFLSA-N 323.396 4.058 0 50 DIAA CC(C)Oc1cccc(CN[C@H]2CCOC3(CCCC3)C2)c1 136699986 RMPZRDRENLPKBK-KRWDZBQOSA-N 303.446 4.055 0 50 DIAA O=C(c1ccccc1-c1ccccc1)N1CCO[C@@H]2CCCC[C@H]21 219096891 UIAPZUPWRRPVMP-WOJBJXKFSA-N 321.420 4.137 0 50 DIAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC[C@H]2c2ccccn2)cc1C 248122125 YGUKEUZTCWKERY-BJLQDIEVSA-N 320.436 4.166 0 50 DIAA Clc1cc2c(c(CN3CC[C@H]4CCCC[C@H]4C3)c1)OCOC2 252452928 ORDWTQMJVXHERZ-KGLIPLIRSA-N 321.848 4.219 0 50 DIAA CC(C)c1ccc(CCN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc1 263511867 NPLUFCMIFDTJNH-QYZOEREBSA-N 315.457 4.070 0 50 DIAA C[C@@H]1CC[C@@H](NC(=O)NCCc2cccc(Cl)c2)C[C@H]1C 1676863560 DSENLRGLHZNVPR-XJKCOSOUSA-N 308.853 4.006 0 50 DIAA Cc1cc(SCc2ccccc2)nc(-c2ccc(F)cn2)n1 1875288201 RISXYHWUPLLTDL-UHFFFAOYSA-N 311.385 4.278 0 50 DIAA Fc1cccnc1CN1CCC(c2cccc3[nH]ccc23)CC1 2325771711 IIRQMGHOQCPNBF-UHFFFAOYSA-N 309.388 4.082 0 50 DIAA Cc1ccc2c(NC[C@H]3CCc4ccccc4N3)ccnc2c1 2325826791 MVSVYGQIIPKVOS-MRXNPFEDSA-N 303.409 4.382 0 50 DIAA COC(=O)c1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1 122851 BTWXBFBTXWEILR-UHFFFAOYSA-N 318.376 4.254 0 50 DIAA CC[C@@H](C)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 174131 XOPODGOYZBLQPJ-LLVKDONJSA-N 318.467 4.388 0 50 DIAA CC(=O)Nc1ccccc1NC(=O)c1ccc2ccccc2c1 286097 WPQAMQNAKVJDLB-UHFFFAOYSA-N 304.349 4.051 0 50 DIAA c1ccc(-c2ccccc2NCn2nnc3ccccc32)cc1 352725 MMGJACDDPHZDHZ-UHFFFAOYSA-N 300.365 4.168 0 50 DIAA Cc1cccc(OCC(=O)Nc2cccc(Cl)c2Cl)c1 362389 AITSGWKUBFWKAV-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1 464736 XEYVZRCDKQNAPT-OAHLLOKOSA-N 313.397 4.108 0 50 DIAA COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1C 1002222 CVFOCOFFCWDYRS-UHFFFAOYSA-N 317.410 4.219 0 50 DIAA COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C1=CC[C@H]2OC(C)=O 1070218 SQVFNNNOBSYIMJ-NHCUHLMSSA-N 324.420 4.457 0 50 DIAA O=C(Nc1ccccc1)[C@H]1[C@@H](c2ccccc2)C1(Cl)Cl 4955893 LTUSKTNXBBMQAS-ZIAGYGMSSA-N 306.192 4.213 0 50 DIAA C[C@H](CN1CCC[C@@H](c2ccccc2)C1)n1cnc2ccccc21 19112197 QFKDUXSSMSKSKN-IEBWSBKVSA-N 319.452 4.477 0 50 DIAA CCCN1CCC(N(C)Cc2cc3ccccc3s2)CC1 19223112 ODOOHVAKBVXKIZ-UHFFFAOYSA-N 302.487 4.208 0 50 DIAA CCn1cc(-c2cc(C(F)F)c3c(C4CC4)noc3n2)c(C)n1 20605771 IAIKQXALRKKHLR-UHFFFAOYSA-N 318.327 4.230 0 50 DIAA Brc1ccc(-c2ccc(NC3CCCC3)nn2)cc1 20720660 UDVXUTWXXNTQKY-UHFFFAOYSA-N 318.218 4.261 0 50 DIAA Clc1cccc(N2CCN(Cc3ccccc3Cl)CC2)c1 55543845 GXSVBUMVUWEEOK-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA Cc1nc2cc(Br)c(F)cc2n1Cc1ccccc1 95495588 CBYINLJBKABPJX-UHFFFAOYSA-N 319.177 4.295 0 50 DIAA CO[C@H](C)c1cccc(-c2ncccc2C(=O)N2CCCCC2)c1 97759497 ILRWNDDKRKBHKS-OAHLLOKOSA-N 324.424 4.082 0 50 DIAA CC(C)COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 170625840 SWEHFZSTKFUIGG-UHFFFAOYSA-N 310.349 4.200 0 50 DIAA Cc1coc(-c2cccc(N[C@@H]3[C@@H]4CCO[C@@H]4C34CCC4)c2)n1 195552488 YNAZOTTYJCTMPU-BBWFWOEESA-N 310.397 4.020 0 50 DIAA O=C(N[C@H](CC(F)F)c1ccccc1)c1cc[nH]c1C1CCC1 422029991 VUSOMCQFGCBYNO-OAHLLOKOSA-N 318.367 4.409 0 50 DIAA O=C(c1cccc2cccnc12)N1CCC2(CCCCCC2)C1 670454419 FMXVXKPITPVQIZ-UHFFFAOYSA-N 308.425 4.421 0 50 DIAA Cc1ccc(Oc2ccc(NC[C@@H]3C[C@H]4CC[C@H]3O4)cc2)cn1 2325799749 VWOJOAPHNYXBMG-POZUXBRTSA-N 310.397 4.162 0 50 DIAA COc1ccc(OC)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 128562 YOAXPZIHOQPROA-UHFFFAOYSA-N 313.397 4.254 0 50 DIAA CC(C)=CCC[C@H](C)CN1CCN(c2ccc(F)cc2)CC1 214463 WBTOYJQHYYBOHL-KRWDZBQOSA-N 304.453 4.330 0 50 DIAA C[C@H]1CCC[C@H](N2CCC(N(C)Cc3ccccc3)CC2)C1 4745606 TYZDDRFEDHYQMD-PXNSSMCTSA-N 300.490 4.162 0 50 DIAA O=C(NCCC1=CCCCC1)NC12CC3CC(CC(C3)C1)C2 5612792 FLFUAIGBRVFFNJ-UHFFFAOYSA-N 302.462 4.145 0 50 DIAA CC(C)c1cccc(C(C)C)c1NC(=S)NC[C@H]1CCCO1 13841090 DQVLESYHBZCKHI-CQSZACIVSA-N 320.502 4.399 0 50 DIAA COc1ccc(CNc2ccc3c(c2)OCO3)c2ccccc12 16663236 TXWHGWZUQCRJRJ-UHFFFAOYSA-N 307.349 4.189 0 50 DIAA O=C(O)c1ccc(Oc2cccc(C(F)(F)F)c2Cl)o1 40451281 JGBBEDOGDOMTJG-UHFFFAOYSA-N 306.623 4.442 0 50 DIAA CC(C)CC[C@@H](c1ccccc1)N(C)C(=O)Cc1ccncc1 55326492 IEZRXRXLRXZOSP-IBGZPJMESA-N 310.441 4.260 0 50 DIAA C[C@H]1CC(C)(C)N(C(=O)c2cccs2)c2ccc(O)cc21 57531187 JGGGFEKHDVEXIB-NSHDSACASA-N 301.411 4.386 0 50 DIAA SC1=Nc2sc3c(c2C(c2ccccc2)=NC1)CCCC3 71767371 YAMWUWVVUPOGRR-UHFFFAOYSA-N 312.463 4.438 0 50 DIAA Oc1ccc(-c2nccn2-c2cccc3cnccc23)cc1Cl 72147797 OFNRYPMGJAUUFG-UHFFFAOYSA-N 321.767 4.447 0 50 DIAA C[C@H]1[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H](C)[C@]1(C)O 239433040 XDCSRNLDRQBFAD-FVESOWDASA-N 309.453 4.438 0 50 DIAA C[C@H]1C2=C([C@H]3CC[C@H]2C3)[C@H](C)C[C@H]1S(=O)(=O)c1ccccc1 248004361 FTJRACLRIHXNNT-LFYQSXPISA-N 316.466 4.231 0 50 DIAA C[C@@H](c1noc([C@@H]2C[C@H]2c2ccc(F)cc2F)n1)c1ccco1 904111879 ZTADKQWZUMVLET-JIMOISOXSA-N 316.307 4.364 0 50 DIAA CC1(C)C(=O)O[C@@H](c2ccc(Cl)cc2Cl)C(C)(C)C1=O 34816 HUDUDZSTVFEACU-NSHDSACASA-N 315.196 4.213 0 50 DIAA CC1(C)CN2C(=S)N(c3ccccc3)[C@@H](c3ccccc3)N2C1 94521 QDRVEILXRSWJSO-KRWDZBQOSA-N 323.465 4.049 0 50 DIAA CCOc1ccc(/C=C/C(=O)Nc2ccccc2OCC)cc1 314850 BSZDABLCGNUPRM-SDNWHVSQSA-N 311.381 4.136 0 50 DIAA O=C(O)c1sc(C(=O)O)c(-c2ccccc2)c1-c1ccccc1 1755368 UHMRUNRNPULYJU-UHFFFAOYSA-N 324.357 4.479 0 50 DIAA biogenic COc1ccc(C(=O)Nc2ccccc2Br)cc1C 13945955 ARWUXLZDZFXFNG-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA O=C(Nc1ccc(F)cc1F)N[C@@H]1CCCc2ccccc21 15933860 YDRYRCFTJYRTNU-OAHLLOKOSA-N 302.324 4.164 0 50 DIAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1 33270511 KBRZWNPDZCCAGU-AWEZNQCLSA-N 319.792 4.314 0 50 DIAA c1ccc(-c2cccc(CN3CCC[C@H]3c3ccccn3)c2)nc1 72144306 FXNOQZBISJEMPZ-NRFANRHFSA-N 315.420 4.481 0 50 DIAA O=C(Nc1ncc(-c2ccccc2)s1)c1cc(F)ccc1F 119301217 INMJKKUVBUVHJG-UHFFFAOYSA-N 316.332 4.341 0 50 DIAA CC(=O)c1ccc(O[C@@H](C)c2noc(-c3ccccc3)n2)cc1 170616295 IHCRYMURHLKDRB-ZDUSSCGKSA-N 308.337 4.079 0 50 DIAA CCCOc1cccc(COc2ccc(C(C)=O)cc2OC)c1 239672611 BUCOGRKWQNVJPR-UHFFFAOYSA-N 314.381 4.266 0 50 DIAA CCN(C(=O)c1nc(Cl)sc1C)c1ccc2[nH]ccc2c1 328595148 LZFPHKZIQXTUAK-UHFFFAOYSA-N 319.817 4.253 0 50 DIAA CC(C)[C@@H]1C[C@@H](N[C@H](Cc2ccccn2)c2ccccc2)CCO1 408514145 HAWSCTVRCKYSRB-HBMCJLEFSA-N 324.468 4.159 0 50 DIAA C[C@@H](c1ccc(-c2c[nH]nc2-c2ccncc2)cc1)N1CCCC1 426412987 PGRLUKGZJXRXDW-HNNXBMFYSA-N 318.424 4.296 0 50 DIAA C[C@@H](O)c1cnc(CN(Cc2ccoc2)C2CCCCC2)s1 1614998014 MVKVRJQLJLGTMB-CYBMUJFWSA-N 320.458 4.124 0 50 DIAA CN(C)c1cccc(C(=O)Nc2cc(Cl)ccc2Cl)c1 60768 YBXMPCLQBQNJIY-UHFFFAOYSA-N 309.196 4.312 0 50 DIAA Cc1nn(C)c2nc3ccccc3c(NCCc3ccccc3)c12 408126 KDHSMNTUNBQIND-UHFFFAOYSA-N 316.408 4.085 0 50 DIAA Cc1cc(Cl)ccc1OCC(=O)NC1CCCCCCC1 476840 CWADQANYQMQCSG-UHFFFAOYSA-N 309.837 4.256 0 50 DIAA O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1 815168 AOAGZYYIPLHAQV-UHFFFAOYSA-N 304.777 4.058 0 50 DIAA CCn1c2ccccc2c2cc(CNCc3cccnc3)ccc21 4942788 GAVUWQFIRGBDHN-UHFFFAOYSA-N 315.420 4.499 0 50 DIAA in-vitro Cc1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1C 12650549 DXXNBTRDHVEVAU-UHFFFAOYSA-N 312.423 4.198 0 50 DIAA Cc1cc(NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)no1 13744825 ZGBQKKMBUPAOQV-AWEZNQCLSA-N 322.364 4.056 0 50 DIAA Cc1cnc(-c2ccc([C@@H](C)N3CCCCC3)cc2)nc1N(C)C 97272474 RNSXERSKQJHDGR-MRXNPFEDSA-N 324.472 4.065 0 50 DIAA CCc1noc(C)c1NC(=O)N1CC[C@H](C)C[C@@H]1c1ccco1 120234763 UJKBYWLGOMYCER-SMDDNHRTSA-N 317.389 4.144 0 50 DIAA Oc1cn(-c2ccc(Br)cc2)nc1-c1ccccc1 215849653 LKXUFBZICZZYGA-UHFFFAOYSA-N 315.170 4.007 0 50 DIAA in-vitro CCOc1nc(C)ccc1C(=O)Nc1ccccc1C(F)(F)F 241644682 PSRCQEHSZGSVAR-UHFFFAOYSA-N 324.302 4.060 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)O 245239780 MGMOLZNAUACBCR-OHZYOOSQSA-N 318.457 4.011 0 50 DIAA Cc1cc(Br)cc2c(C(F)(F)F)cc(O)nc12 675082967 QWMITHZXPDYPGB-UHFFFAOYSA-N 306.081 4.030 0 50 DIAA C[C@@H]1CN(Cc2cc3ccccc3[nH]2)CCc2ccc(F)cc21 911595616 KPIXBVCNDJOJFN-CQSZACIVSA-N 308.400 4.469 0 50 DIAA CCN(C(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)c1ccccc1 2325854791 VBQNLUUNFOODQG-DLBZAZTESA-N 314.816 4.432 0 50 DIAA CCOc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 64112 XNGNZAMTZUCCGN-KPKJPENVSA-N 301.773 4.391 0 50 DIAA Cc1cc(Br)ccc1NC(=O)Cc1cccs1 456050 PNSGDVIDUOXVGB-UHFFFAOYSA-N 310.216 4.000 0 50 DIAA O=C(c1ccccc1)c1coc2ccc(O)c(Br)c12 491369 GMICKFYHUFZDFO-UHFFFAOYSA-N 317.138 4.132 0 50 DIAA Cc1cccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c1C 620619 GIDOZSNDLKEEBI-UHFFFAOYSA-N 310.397 4.150 0 50 DIAA Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2F)cc1Cl 4912937 UGBBDLMLDDRTDW-LLVKDONJSA-N 307.752 4.194 0 50 DIAA OC[C@@]1(Cc2ccccc2F)CCCN(CC2CCCCC2)C1 11812944 VWWQAARRMRUNRZ-HXUWFJFHSA-N 319.464 4.023 0 50 DIAA CCN1CCC(C(=O)Nc2ccc(-c3cccc(C)c3)cc2)CC1 12612316 JQEMDFHBIHUYFP-UHFFFAOYSA-N 322.452 4.332 0 50 DIAA CC[C@H](Oc1ccccc1C)C(=O)Nc1cc(C(C)(C)C)on1 16603202 PJDLUEWYXBQHPP-ZDUSSCGKSA-N 316.401 4.077 0 50 DIAA Cc1ccc(CCC(=O)NCc2ccc(-c3ccccc3)o2)o1 16652423 WKQUNAPAEXRRPA-UHFFFAOYSA-N 309.365 4.097 0 50 DIAA CN(C)Cc1ccc([C@H]2CCCCN2Cc2cccc(O)c2)cc1 72406926 RTDRSEOAGVNTMZ-OAQYLSRUSA-N 324.468 4.181 0 50 DIAA CSc1cccc(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)c1 77355167 BLCGSIHLVVQCGW-PKOBYXMFSA-N 318.530 4.105 0 50 DIAA C[C@H](NC(=O)c1ccccc1Br)[C@@H]1C[C@H]2CC[C@H]1C2 101898347 IGMNBLIBHADVHT-MNXVOIDGSA-N 322.246 4.004 0 50 DIAA C[C@@H](c1cccnc1)N(C)Cc1cnc(C2CCCCC2)nc1 215469744 YRFJXMCRGSGNDI-HNNXBMFYSA-N 310.445 4.112 0 50 DIAA CCc1ccc(C(=O)N2CCCCC[C@H]2c2cccc(F)c2)[nH]1 223679584 KOPYTHDNTJDAIQ-SFHVURJKSA-N 314.404 4.474 0 50 DIAA C[C@H](Sc1ccc(F)cc1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 252444453 DXTGDKILHFWZCF-GGOFEBJYSA-N 321.461 4.247 0 50 DIAA Cc1ccc(CC(=O)OC2c3ccccc3-c3ccccc32)cn1 253416702 AYRWASYVHXHSAA-UHFFFAOYSA-N 315.372 4.246 0 50 DIAA Cc1ccc2cc(Br)n(C(=O)OC(C)(C)C)c2c1 261494497 YZRKXTDHXIXYNR-UHFFFAOYSA-N 310.191 4.495 0 50 DIAA CC[C@H]1CN(Cc2ccc(C(=O)O)cc2)CC[C@H]1c1ccccc1 263560709 BQFUKVXZSBWTMJ-FXAWDEMLSA-N 323.436 4.401 0 50 DIAA CC(C)(C)CCCC(=O)N1CCN[C@@H](c2ccc(Cl)cc2)C1 1642572308 MQYGCSMGRCANCS-MRXNPFEDSA-N 322.880 4.029 0 50 DIAA Cc1ccc2[nH]c(CNC3(c4ccccn4)CCC3)cc2c1C 1875269440 ZSIMXGFBXVWWPY-UHFFFAOYSA-N 305.425 4.349 0 50 DIAA CCc1cncc(C(=O)O[C@H]2C[C@@H](Sc3ccccc3)C2)c1 2325855055 GEURUGUAPPCZLG-WOVMCDHWSA-N 313.422 4.124 0 50 DIAA CCCc1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1 185809 NWWKKCXAZNSVMT-UHFFFAOYSA-N 314.381 4.013 0 50 DIAA biogenic O=C(Nc1ccccc1Br)c1ccccc1Cl 241459 OMXVZDKJIPLDCB-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA CC[C@H](C)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 311694 IYGUNCZHYNMTKV-ZDUSSCGKSA-N 313.397 4.470 0 50 DIAA COc1cc(C(=O)Nc2ccc(C)cc2C)ccc1OC(F)F 374241 HKLRGIPEGZQACG-UHFFFAOYSA-N 321.323 4.166 0 50 DIAA COc1ccc(OCCCC(=O)Nc2cc(C)ccc2C)cc1 1778174 OEUGWDLREHMPBG-UHFFFAOYSA-N 313.397 4.110 0 50 DIAA COC(=O)c1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1 2729103 GYWXBHZRXDBPTC-AWNIVKPZSA-N 323.392 4.249 0 50 DIAA O=C(NCCSCc1ccccc1)c1ccccc1Cl 2869957 DBEVKOYOMVDEKF-UHFFFAOYSA-N 305.830 4.003 0 50 DIAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccccc1F 2886523 LWXPBXYEQYJTRO-ZDUSSCGKSA-N 301.361 4.357 0 50 DIAA CCc1[nH]c2ccc(CN[C@H](C)Cn3nc(C)cc3C)cc2c1C 12192782 KLYTVZUDSOXNSK-CQSZACIVSA-N 324.472 4.030 0 50 DIAA CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1 13408703 PWAACAMQKVIVPZ-UHFFFAOYSA-N 320.344 4.350 0 50 DIAA biogenic,in-vitro O=C(Nc1nc2ccccc2s1)Nc1ccc(F)cc1F 17824691 GFBFLPIKCGPYJK-UHFFFAOYSA-N 305.309 4.219 0 50 DIAA O=P1([C@@H](Nc2ccccc2)c2ccccc2)OCCCO1 22014802 BMXNWGMYEHSSMW-MRXNPFEDSA-N 303.298 4.427 0 50 DIAA CC(C)(NCc1ccccc1)c1ccc(Br)cc1 37129030 VLQLRNXYIAPDPQ-UHFFFAOYSA-N 304.231 4.474 0 50 DIAA Cc1cnn(C2CCCC2)c1NC(=O)N[C@@H](C)c1ccsc1 96152537 RZZANZKQAACRQS-LBPRGKRZSA-N 318.446 4.251 0 50 DIAA Cc1cccc([C@@H](NC(=O)Nc2cccc(C)c2C)C2CC2)n1 96165235 JPEWRCGJONQRBW-SFHVURJKSA-N 309.413 4.280 0 50 DIAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC(C)C)(C4)C2)C3)cc1 100648897 FTYKJOBQOANJJP-FBIZOPLVSA-N 311.469 4.358 0 50 DIAA C[C@@H](CN1CC=CCC1)[C@](O)(Cc1ccccc1)c1ccccc1 100812188 JRLONDNYHCBKKH-SIKLNZKXSA-N 321.464 4.015 0 50 DIAA C[C@H](C1CC1)n1nccc1NCc1ccc(OCC2CC2)cc1 190933754 VQCAIWDPAPCCCX-CQSZACIVSA-N 311.429 4.255 0 50 DIAA CC(C)c1cc(CN(C)Cc2cc(-c3ccccc3)on2)on1 215166815 QNXGSVQEVSRTKE-UHFFFAOYSA-N 311.385 4.085 0 50 DIAA C[C@H](c1ccco1)N(C(=O)c1ccc(Br)o1)C1CC1 299140752 OXIIPVUKGPMWCL-SECBINFHSA-N 324.174 4.001 0 50 DIAA O=C(c1cccc(-c2cnco2)c1)N1CC[C@@H]1c1ccc(F)cc1 1628847426 XBIVCWKGBIUUCB-QGZVFWFLSA-N 322.339 4.068 0 50 DIAA Cc1ccncc1COc1ccc(Cl)c2c1C(=O)C[C@@H]2C 2325752747 OTEGJCUTOUUNKG-NSHDSACASA-N 301.773 4.312 0 50 DIAA CC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 77865 XEIPRJCDIRWOCT-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA COc1ccc(C(=O)Oc2ccc(C(C)(C)C)cc2)cc1OC 143342 FPFFDKZMOPMMGA-UHFFFAOYSA-N 314.381 4.221 0 50 DIAA O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccccc1 147090 FMYJXJRULCYPCI-MDZDMXLPSA-N 306.192 4.323 0 50 DIAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccccc1F 178316 NXBGZFPFZNRMFT-UHFFFAOYSA-N 318.779 4.332 0 50 DIAA C[C@@H]1C[C@@H](C)CN(C(=O)C2c3ccccc3Oc3ccccc32)C1 182608 TYXISUDNCWKZRS-HUUCEWRRSA-N 321.420 4.429 0 50 DIAA CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1 464737 XEYVZRCDKQNAPT-HNNXBMFYSA-N 313.397 4.108 0 50 DIAA Brc1ccccc1OCCCCN1CCCCC1 3106085 SGEBYYDHCQAOPO-UHFFFAOYSA-N 312.251 4.094 0 50 DIAA Cc1nc2c(-c3ccccc3)cnn2c(N2CCCCC2)c1C 7636225 IDLPBQDLRCSHPT-UHFFFAOYSA-N 306.413 4.003 0 50 DIAA CC(C)c1ccc(N[C@@H]2CCCN(C(=O)C3(C)CC3)C2)cc1 12308001 ZEGMDXWDOPYGFQ-QGZVFWFLSA-N 300.446 4.013 0 50 DIAA c1ccc(-c2ncn(CCc3cccs3)c2[C@@H]2CCOC2)cc1 65380352 RIJZGVSFNQKCCW-MRXNPFEDSA-N 324.449 4.358 0 50 DIAA CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 111866427 PABDWOABVZJYIG-UHFFFAOYSA-N 305.377 4.272 0 50 DIAA C[C@@H](N[C@H]1CC[C@H](CO)CC1)c1cc(Cl)cc(Cl)c1 121457251 JTOBCHARHVLGHP-HFAKWTLXSA-N 302.245 4.195 0 50 DIAA COCc1ccc(NC(=O)N[C@H]2CCCc3ccccc32)cc1 192523036 WJQHSELSZHUYEJ-SFHVURJKSA-N 310.397 4.032 0 50 DIAA Fc1cccc(F)c1-c1ccc(CNCC(F)(F)C(F)F)o1 241644720 PSXLXQBKDGPBHB-UHFFFAOYSA-N 323.236 4.215 0 50 DIAA C[C@H](c1ccc(-c2cncc(C(C)(C)O)c2)cc1)N1CCCC1 426360043 YKTMJVXWGLSIAW-OAHLLOKOSA-N 310.441 4.133 0 50 DIAA C[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1 146610 PLRRFMOUSARSTF-CYBMUJFWSA-N 306.361 4.422 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(N(C)C)c3ccccc23)cc1 195312 DEEZVKSZFJIIER-UHFFFAOYSA-N 304.393 4.467 0 50 DIAA Cc1c(C)n2c3c(cc(NC(=O)c4ccccc4)cc13)CCC2 345056 DDKPCMRNWZNSAC-UHFFFAOYSA-N 304.393 4.457 0 50 DIAA COc1ccc(Nc2cc(C)nc3c(C)ccc(N)c23)cc1OC 441078 YPRUMAZGRJJKQM-UHFFFAOYSA-N 323.396 4.195 0 50 DIAA c1ccc2c(CN3CCC(N4CCCCCC4)CC3)c[nH]c2c1 4818434 WTPXAIMFGSXGIL-UHFFFAOYSA-N 311.473 4.008 0 50 DIAA C[C@@H](CCc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 4904445 ZZYKVPIJTMLJJL-MEOONVRBSA-N 311.469 4.340 0 50 DIAA COc1ccc(C(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1 9064413 YTZXPDRDVZCILH-OAHLLOKOSA-N 324.424 4.326 0 50 DIAA O=C1OC(c2cccc(Cl)c2)=N/C1=C\C=C\c1ccccc1 13943698 YTMWYNIERHPCLE-MAHQCVNESA-N 309.752 4.241 0 50 DIAA CSc1ccc(CN2CCCC[C@H]2CCn2ccnc2)cc1 77519263 NTIMWRHCJVNKBJ-KRWDZBQOSA-N 315.486 4.050 0 50 DIAA c1ccc([C@H](CC2CCC2)NC2CCC3(CC2)OCCO3)cc1 161831955 QPCLSIABHYGHAB-IBGZPJMESA-N 315.457 4.193 0 50 DIAA Fc1ccc(Cl)c(OCc2csc([C@@H]3CCCO3)n2)c1 193543594 LWEYRTZNRDWMLG-LBPRGKRZSA-N 313.781 4.366 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2c2ccc(C)c(C)c2)on1 248081761 JSJMKUSLAUSVMQ-KSZLIROESA-N 324.424 4.067 0 50 DIAA CC(C)CCC[C@H](C)NCc1cc(O)ccc1Br 315396766 JEKQZSCMTBCUHU-LBPRGKRZSA-N 314.267 4.459 0 50 DIAA CNc1cc(Cl)ccc1C(=O)N1CC[C@@H](C2CCCCC2)C1 622750655 NEYNRVRJNZTCPB-CQSZACIVSA-N 320.864 4.424 0 50 DIAA CC(C)c1ccoc1-c1noc(-c2ccc3c(c2)CCC[C@H]3N)n1 2325821991 UPQHXLONLMTDMA-MRXNPFEDSA-N 323.396 4.456 0 50 DIAA CC(=O)Oc1ccc2c(=O)c(-c3cc4ccccc4o3)coc2c1 138808 QFXMGXDJEBPJBD-UHFFFAOYSA-N 320.300 4.132 0 50 DIAA biogenic CC(C)=CCC(C)(C)[C@@H]1OCCN1C(=O)Nc1ccccc1 195032 YBGABCRYBJTANW-INIZCTEOSA-N 302.418 4.259 0 50 DIAA CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cccs1 342203 NKAGRMYORBUFRB-NSHDSACASA-N 318.467 4.388 0 50 DIAA C[C@H](c1ccccc1)n1c(S)nnc1-c1ccc(Cl)cc1 608584 JHAWAUUVCWMSHB-LLVKDONJSA-N 315.829 4.497 0 50 DIAA Cc1ccc(SCCC(=O)Nc2ccc(F)c(F)c2)cc1 610620 GENOFQQNWURDBO-UHFFFAOYSA-N 307.365 4.394 0 50 DIAA O=c1oc2cc(OCc3ccccc3F)ccc2c2c1CCCC2 2551148 BSYZYFSZIQPALY-UHFFFAOYSA-N 324.351 4.390 0 50 DIAA CCCC[C@@H](CC)COC(=O)NC(C(F)(F)F)C(F)(F)F 2975522 YWLRFZSSGWKZBI-MRVPVSSYSA-N 323.277 4.422 0 50 DIAA biogenic CCOc1c(Cl)cc(CNCc2cccs2)cc1OC 4488536 TWJNHHVSWJMLDO-UHFFFAOYSA-N 311.834 4.099 0 50 DIAA Cc1ccccc1NC(=O)COc1c(Cl)cccc1Cl 4542109 ZCYSRYVVEKJQRC-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA CC(=O)Nc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 10329975 CMGFNVWPDOTCGJ-UHFFFAOYSA-N 324.424 4.340 0 50 DIAA CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1Cl 11636865 IORVUZBGMOBLOO-INIZCTEOSA-N 319.788 4.145 0 50 DIAA C[C@H](Sc1ccc2ccccc2n1)C(=O)Nc1cccc(O)c1 11907399 GFSYHWDALCJHFJ-LBPRGKRZSA-N 324.405 4.060 0 50 DIAA CC(C)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(F)cc1 12383085 IXHCDLWFXUVAFC-CYBMUJFWSA-N 301.361 4.355 0 50 DIAA CCc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)no1 20191955 KNKMSQYZLIBJSR-UHFFFAOYSA-N 318.682 4.162 0 50 DIAA CCCN(Cc1cccnc1)Cc1ccc([C@H]2CCCO2)s1 55415054 KOOVXJSMDOBDBP-QGZVFWFLSA-N 316.470 4.407 0 50 DIAA Cn1c(-c2c(-c3ccccc3)ncn2CCF)nc2ccccc21 65492549 JWPFXXAWCSSIPD-UHFFFAOYSA-N 320.371 4.073 0 50 DIAA O=C(c1ccc(F)cc1F)N1CCCC[C@@H]1c1cccc(F)c1 77300063 NJPWJYVGHIAIEY-QGZVFWFLSA-N 319.326 4.471 0 50 DIAA C[C@]1(Cn2ccnc2-c2ccccc2-c2ccco2)CCCO1 82137748 PWXUJWWNWIKJSW-LJQANCHMSA-N 308.381 4.379 0 50 DIAA CCSCCN(C(=O)Nc1ccc(C)nc1)C1CCCCC1 96150290 RDRGBRHBTYYLHS-UHFFFAOYSA-N 321.490 4.310 0 50 DIAA CC(C)N(C(=O)c1ccccc1-c1cc(C2CC2)ncn1)C(C)C 97814848 JVXXNUHBBXUTRN-UHFFFAOYSA-N 323.440 4.280 0 50 DIAA C[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C)C2=C1[C@H]1C=C[C@H]2C1 104295387 ILNDWVYKQRIFHI-JLHDYFKBSA-N 314.450 4.007 0 50 DIAA C[C@H](CCc1ccccc1)Nc1cccc(Cl)c1C(=O)O 110262116 HAVTVLSVZUBWHE-GFCCVEGCSA-N 303.789 4.471 0 50 DIAA CCc1noc(CC)c1CN[C@H]1c2cccc(F)c2CC[C@H]1C 166931984 OCLJQBAULIPLJH-CWTRNNRKSA-N 316.420 4.352 0 50 DIAA O=C1Nc2ccccc2C12CCC(Nc1cccc(F)c1)CC2 182681372 CBTGBJAAPLXMPN-UHFFFAOYSA-N 310.372 4.070 0 50 DIAA CCc1cnccc1C(=O)N(CC1CCCCC1)c1ccccn1 185131122 UKWGUZYKZSHRAG-UHFFFAOYSA-N 323.440 4.266 0 50 DIAA CC(C)(C)c1ccncc1CNCc1csc(C2CC2)n1 414497346 KEQMHKNUYAWPPD-UHFFFAOYSA-N 301.459 4.003 0 50 DIAA CN(Cc1ccccn1)C(=O)c1cccc(-c2ccccc2F)c1 823639139 CWGBIHKQIXPTKL-UHFFFAOYSA-N 320.367 4.160 0 50 DIAA CCCN1CCC[C@H](n2ccnc2-c2cc(C)cc(F)c2)C1 1857672905 LUKLVMWMKBFLJL-KRWDZBQOSA-N 301.409 4.045 0 50 DIAA O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1cccs1 130336 NHXIDGJIXAXEPL-UHFFFAOYSA-N 321.423 4.029 0 50 DIAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCC1 217347 IQUUHWDMATWURW-UHFFFAOYSA-N 302.377 4.138 0 50 DIAA CCOC(=O)[C@@H]1CCCCN1C1CCC(c2ccccc2)CC1 280161 UQNZQQKNENFRRR-ACBHZAAOSA-N 315.457 4.130 0 50 DIAA Cc1nc2cc(NC(=O)N3c4ccccc4C[C@H]3C)ccc2o1 469746 CMTQUJXBXDGRRR-LLVKDONJSA-N 307.353 4.119 0 50 DIAA Cc1ccc(C)c([C@@H](C)NC(=O)COc2ccccc2Cl)c1 474373 VJCVDWXDKXFLEF-CQSZACIVSA-N 317.816 4.213 0 50 DIAA Cc1cc(C)c(NC(=O)[C@@H]2CCCN2c2ccccc2)c(C)c1 758157 KXBTXCLMCWZGMC-SFHVURJKSA-N 308.425 4.219 0 50 DIAA Cc1cc(C)cc(NC(=O)COc2ccc3c(c2)CCCC3)c1 1163686 AODOBISXUMENSB-UHFFFAOYSA-N 309.409 4.200 0 50 DIAA Cc1cc(Nc2ccccc2)n2ncc(-c3ccccc3)c2n1 2419453 KKIWVDOTLLTQBH-UHFFFAOYSA-N 300.365 4.448 0 50 DIAA CC(C)(C)NCCOCCOc1ccccc1-c1ccccc1 3000999 INVREHUUDVSVED-UHFFFAOYSA-N 313.441 4.137 0 50 DIAA CCOc1cccc(=O)c2c(C)n(Cc3ccccc3)c(C)c12 4027328 ZAKGUTRIBHLYLU-UHFFFAOYSA-N 307.393 4.065 0 50 DIAA biogenic Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl 4942971 SQOMHRVJMSJDFB-UHFFFAOYSA-N 316.763 4.424 0 50 DIAA CCC[C@@H](C)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 13330513 HQGPXOSBIRKGDP-SECBINFHSA-N 324.783 4.361 0 50 DIAA Cc1cccnc1[C@H](C)n1cc(-c2oc3ccccc3c2C)nn1 91738406 FKIDUGSRBHHPEE-AWEZNQCLSA-N 318.380 4.312 0 50 DIAA O=C(NCCc1cccc2ccccc12)c1ccc2cc[nH]c2c1 642380592 SRPVOCZVEVOCBZ-UHFFFAOYSA-N 314.388 4.294 0 50 DIAA Cc1coc(-c2cccc(NC(=O)C[C@H]3CCCC3(F)F)c2)n1 934624203 AIAGPAZDXUOROH-CYBMUJFWSA-N 320.339 4.414 0 50 DIAA CCCn1cc(CNc2cc(C)c3ccc(C)c(C)c3n2)cn1 1704298993 LOGOEUXZLXOXRL-UHFFFAOYSA-N 308.429 4.379 0 50 DIAA Cc1ccc(N2CCOC2=O)c(-c2cc(Cl)c(O)cc2C)c1 1772706805 PQJPANDWKRKMDB-UHFFFAOYSA-N 317.772 4.286 0 50 DIAA Cn1ccc2ccn(Cc3ccc(C4CCCCC4)cc3)c(=O)c21 2325864377 NHISJFQONBNLIZ-UHFFFAOYSA-N 320.436 4.436 0 50 DIAA CCOC(=O)[C@@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1 240107 WRFXSTWJCZREFK-HXUWFJFHSA-N 323.436 4.129 0 50 DIAA CC(C)Oc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1 442723 NPCGVDZHTOTJGL-UHFFFAOYSA-N 307.349 4.387 0 50 DIAA Cc1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 449368 QPFSXBRDHQJZQQ-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA C[C@@]12c3[nH]c4ccccc4c3CCN1C(=O)OC21CCCCC1 1425298 VIFOCXVHCLVGNY-SFHVURJKSA-N 310.397 4.094 0 50 DIAA CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 4810657 OTRACEROFIYQJM-UHFFFAOYSA-N 305.381 4.225 0 50 DIAA Cc1ccc([C@@H](c2ccncc2)n2ccnc2-c2ccco2)cc1 71776614 YUCOCTMVAPXUDM-IBGZPJMESA-N 315.376 4.484 0 50 DIAA O=C(c1c[nH]nc1C1CCCCC1)N1CCC[C@@H]1c1ccco1 91625559 FXPJNDNNVOFIII-OAHLLOKOSA-N 313.401 4.028 0 50 DIAA CC(C)Nc1ccnc(-c2ccc([C@@H](C)N3CCCC3)cc2)n1 215005294 BAECKUYOIWXRLU-OAHLLOKOSA-N 310.445 4.121 0 50 DIAA C[C@@]1(O)CCCN(CC(c2ccccc2)c2ccccc2)CC1 216452326 HLDHIEWVPFJNON-OAQYLSRUSA-N 309.453 4.055 0 50 DIAA CO[C@@H](C)c1noc(CN2CCCCC[C@H]2C2CCCCC2)n1 241383228 MTLLZKJLYUGEKB-HOCLYGCPSA-N 321.465 4.102 0 50 DIAA Cc1cc([C@H](C)NC(c2ccccc2)c2ccccc2)n(C)n1 793514296 FEOQXJOPWOSSFC-INIZCTEOSA-N 305.425 4.169 0 50 DIAA CN(C)c1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1 60773 GOLNEBOLKUJFPT-UHFFFAOYSA-N 309.196 4.312 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)COc1cccc(C)c1C 122298 JHRZDCHDCFJTOU-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CC(C)Oc1ccc(C(=O)NCc2ccccc2Cl)cc1 616695 VODDMRRXIRMTBG-UHFFFAOYSA-N 303.789 4.057 0 50 DIAA COc1cc(NC(=O)Nc2ccccc2C)c(OC)cc1Cl 3958930 NDVNCWKVPLMYOK-UHFFFAOYSA-N 320.776 4.310 0 50 DIAA C[C@H](Oc1ccc(-c2ccccc2)c(F)c1)c1ccnc(N)n1 4060709 BVYRKAQWNQTLLA-LBPRGKRZSA-N 309.344 4.005 0 50 DIAA Cc1ccc(C(C)C)cc1OC(=O)c1ccc2nccnc2c1 6743287 MYCXIVVXSXABEW-UHFFFAOYSA-N 306.365 4.281 0 50 DIAA Cc1ccc(NC(=O)c2sc(-c3cccnc3)nc2C)c(C)c1 16651961 OTGMEXNLDGWAEC-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA CCc1onc(C)c1[C@H]1CCCN1C(=O)Nc1cccc(F)c1 33087359 PICXSTXGTGCTNR-CQSZACIVSA-N 317.364 4.054 0 50 DIAA CC(C)(C)OC(=O)Nc1ccccc1NC(=O)OC(C)(C)C 38341834 ODPWRGXKKBXCIT-UHFFFAOYSA-N 308.378 4.381 0 50 DIAA Fc1cc(Br)c(F)c(Br)c1Cl 63339612 YESWCYILHSPCQL-UHFFFAOYSA-N 306.331 4.143 0 50 DIAA CC(C)n1ccnc1C1CCN(c2nccc3ccccc23)CC1 95358228 ZIFSVKOCDHEUHW-UHFFFAOYSA-N 320.440 4.396 0 50 DIAA CN1CCC(CCC(O)(c2ccccc2)c2ccccc2)CC1 96028121 VMVCTTFDKRFHIC-UHFFFAOYSA-N 309.453 4.045 0 50 DIAA Cc1nnc([C@@H](C)N[C@@H](C)c2ccc(CC(C)C)cc2)s1 253392353 GNYOEYRLBWPPSI-QWHCGFSZSA-N 303.475 4.457 0 50 DIAA Fc1c(F)c(F)c2c(c1F)[C@H]1[C@@H]3[C@@H]4[C@H]2[C@]25CC=CC[C@]12[C@H]3[C@H]45 254749539 RMIRWSAILJSANE-PYLAOZHGSA-N 304.286 4.266 0 50 DIAA Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1cscc1C 328640926 XPNAGEDGBLGQFO-LBPRGKRZSA-N 320.483 4.014 0 50 DIAA CC(C)[C@@H]1CCCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2)C1 622542622 JQRCIKJIZLDSTG-UONOGXRCSA-N 309.837 4.002 0 50 DIAA Cc1onc(-c2cccc(F)c2)c1C(=O)NC1CCCCCC1 1348232699 XTUXAEHZDLWXPG-UHFFFAOYSA-N 316.376 4.242 0 50 DIAA CCS[C@@H]1CCCC[C@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1670120431 PACGMGHMHWBIBZ-YLFCFFPRSA-N 324.534 4.319 0 50 DIAA COc1ccc(NCC(=O)n2c(C)c(C)c3ccccc32)cc1 173552 LGOWEJFTFMIGPG-UHFFFAOYSA-N 308.381 4.019 0 50 DIAA Cc1csc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)n1 441514 JQIIHMRTXWUMRY-HWKANZROSA-N 313.209 4.410 0 50 DIAA Cc1sc2ncn3nc([C@@H]4C[C@H]4c4ccccc4)nc3c2c1C 2808688 BXGFPNXNEPLFSP-UONOGXRCSA-N 320.421 4.227 0 50 DIAA COc1cccc(/C=C/C(=O)Nc2ccccc2C)c1Cl 4542735 OAJKWAYDALDZJB-ZHACJKMWSA-N 301.773 4.309 0 50 DIAA CSc1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1 13320113 HLZZKNNRLBTKEM-UHFFFAOYSA-N 320.845 4.426 0 50 DIAA O=C(Nc1ccc(F)c(Cl)c1)N1CCC[C@H]1c1ccco1 15837864 VPIODPILEPWMIA-ZDUSSCGKSA-N 308.740 4.441 0 50 DIAA Cc1ccccc1[C@@H]1CCCN1C(=O)NCc1ccc(F)cc1 36620833 UYKNEPDJILQZCW-SFHVURJKSA-N 312.388 4.181 0 50 DIAA COc1ccc(/C=C/CN2CCCC[C@@H]2c2ccccn2)cc1 72133841 MKHGNXKQEPSPOG-ROUKRRSUSA-N 308.425 4.331 0 50 DIAA Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1Br 95628804 RQGCJQIAGDDTKJ-UHFFFAOYSA-N 300.196 4.129 0 50 DIAA in-vitro CC(C)c1cc(CN(C)Cc2ccc([C@H]3CCCCO3)o2)no1 97425491 MYFSHZDGFGIHMI-MRXNPFEDSA-N 318.417 4.265 0 50 DIAA C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1C[C@H]2CC[C@H]1C2 101508085 PUADRQDIQCVJJS-INBVSQFQSA-N 301.474 4.144 0 50 DIAA Cc1occc1C(=O)Oc1ccc(-c2ncc3n2CCCC3)cc1 253416673 CQMPLHMVEHTFOO-UHFFFAOYSA-N 322.364 4.007 0 50 DIAA Cc1cccc2c1cc(Br)n2C(=O)OC(C)(C)C 261493967 MUQXEWFEGJAHTK-UHFFFAOYSA-N 310.191 4.495 0 50 DIAA C[C@H](CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)c1cccc(Cl)c1 263457161 BADSTPLBNYRNMS-QCPWZWHMSA-N 321.848 4.161 0 50 DIAA Cc1cc(NCc2cc(C)on2)c2ccc(C(F)(F)F)cc2n1 1704348398 UJDRRHQSGQDRAY-UHFFFAOYSA-N 321.302 4.471 0 50 DIAA Brc1ccc2c(NC3CC4(CCC4)C3)ncnc2c1 1875317174 OYKCFTKVBVYLQZ-UHFFFAOYSA-N 318.218 4.137 0 50 DIAA CC(C)c1ccc(O[C@@H](C)CNc2ncnc3cnccc23)cc1 2325856029 ZPLUHAHCRYRKKN-AWEZNQCLSA-N 322.412 4.028 0 50 DIAA COc1ccc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 37078 UEICPECVLYWOGM-UHFFFAOYSA-N 323.314 4.285 0 50 DIAA O=C1O[C@@](Oc2ccccc2)(c2ccccc2)c2ccccc21 174535 BXSVDIXBJXSAPS-FQEVSTJZSA-N 302.329 4.137 0 50 DIAA O=C(Oc1ccccc1OC(=O)c1ccccc1)c1ccccc1 236762 LVTPRIAGCBEGPW-UHFFFAOYSA-N 318.328 4.125 0 50 DIAA biogenic CC(=O)c1ccccc1OC(=O)c1ccc(Cl)cc1Cl 358649 DKTUFUZJIUGODR-UHFFFAOYSA-N 309.148 4.415 0 50 DIAA Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1 375433 PMYXDASSKJPEEW-UHFFFAOYSA-N 315.829 4.428 0 50 DIAA COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1 6703653 NZULPUROMPZMKZ-UHFFFAOYSA-N 324.424 4.182 0 50 DIAA C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1ccc(Br)cc1 6729716 JXZZYWYECGUIJJ-GHMZBOCLSA-N 311.223 4.244 0 50 DIAA OC[C@H]1CCCN1Cc1cccc(Oc2ccc(Cl)cc2)c1 23281025 KVCMAIMTIPTBRW-MRXNPFEDSA-N 317.816 4.089 0 50 DIAA CCC(CC)CN1CCC(n2cc(C3CCCC3)nn2)CC1 55211226 FAKUYBZTYVBKEW-UHFFFAOYSA-N 304.482 4.009 0 50 DIAA OCC1(Cn2cnc(-c3ccccc3)c2-c2ccccc2)CCC1 65420736 ZHMBYORJPDOTFB-UHFFFAOYSA-N 318.420 4.380 0 50 DIAA COc1ccc([C@](C)(O)[C@H](c2ccccc2)c2ccccn2)cc1 71770116 BXKIRTKHKOFCQJ-RTWAWAEBSA-N 319.404 4.130 0 50 DIAA C/C(=C\c1ccccc1)CN1CC[C@@H](c2ccccc2C(=O)O)C1 72122445 GQWFOELNNKDAQB-IYICPGQYSA-N 321.420 4.278 0 50 DIAA Cc1cc2cc(C(=O)N3CCC[C@@H]3c3cccnc3)ccc2o1 91270438 QISSDKGMQUWQQT-QGZVFWFLSA-N 306.365 4.114 0 50 DIAA Cc1cccc(SC2CCN(c3nnc(C4CC4)o3)CC2)c1 91713983 OCAOWSAZFGSORX-UHFFFAOYSA-N 315.442 4.017 0 50 DIAA Cc1cc(C)cc(-c2ccc(CN[C@@H](C)c3ncon3)cc2)c1 328595291 QFPXRUKTHDITCY-HNNXBMFYSA-N 307.397 4.204 0 50 DIAA CO[C@H](C)c1ccc(-c2nc3cc(C)ccc3cc2CO)cc1 426552346 OXBWNKNIFZFKFF-CQSZACIVSA-N 307.393 4.410 0 50 DIAA Cc1ccc(C2CCN(C[C@@H]3CCc4ccccc43)CC2)cn1 783020864 SZUBGGXXPNXRRB-FQEVSTJZSA-N 306.453 4.299 0 50 DIAA C[C@@H](NC(=O)c1c(Cl)ccc2ccncc12)C1CCCC1 2325773546 UDSLXZDDDVFMEL-LLVKDONJSA-N 302.805 4.197 0 50 DIAA Cc1c(-c2cnc([C@H]3CCCNC3)nc2)ccc2ccccc12 2325777794 GFVJPOIKNLFNFC-INIZCTEOSA-N 303.409 4.072 0 50 DIAA CC(C)c1ccccc1OCC(=O)Nc1ccccc1Cl 43959 JZPALTRBFKYDQY-UHFFFAOYSA-N 303.789 4.481 0 50 DIAA CCc1cccc(NC(=O)c2ccccc2Br)c1 60266 SVGKWOBCVJMQDU-UHFFFAOYSA-N 304.187 4.264 0 50 DIAA C[C@H]1CCc2c(sc3nc(-c4cccs4)oc(=O)c23)C1 97785 CEVZTCMAFAXKPS-QMMMGPOBSA-N 303.408 4.103 0 50 DIAA Cc1cc(C)nc(SC(=O)c2ccc(Cl)cc2Cl)n1 103384 JTSTTWQGAGWJJD-UHFFFAOYSA-N 313.209 4.333 0 50 DIAA COc1ccc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1 196362 NVXZIKKGGPKDLD-INIZCTEOSA-N 319.813 4.127 0 50 DIAA CC(=O)c1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1 205314 LNLYLQCNEVJCPJ-UHFFFAOYSA-N 307.349 4.050 0 50 DIAA COc1cccc(OC)c1-c1nnc(-c2ccccc2Cl)o1 212024 PUNQVNFVQWHUAK-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2ccccc2Cl)c(C)c1 271473 YLRZYNRBZNGNRK-UHFFFAOYSA-N 309.818 4.066 0 50 DIAA Cc1ccc(-c2nc(-c3ccccc3Br)no2)cc1 443155 UZKYEHBLJZGEPW-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA O=c1ccc2ccc(OCc3cccc(C(F)(F)F)c3)cc2o1 466000 LBAPKNOUCQCFNA-UHFFFAOYSA-N 320.266 4.391 0 50 DIAA CCOc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O 4140899 YDYKSXGMFNQJPZ-ZRDIBKRKSA-N 307.349 4.215 0 50 DIAA c1ccc(C(c2ccccc2)c2nc(-c3cccnc3)no2)cc1 4165322 STUKORAFQWNNRN-UHFFFAOYSA-N 313.360 4.312 0 50 DIAA Cc1ccc(C)c(-n2c(S)nnc2-c2csc(C)c2)c1 6533784 NMGABPFUTHIZLC-UHFFFAOYSA-N 301.440 4.210 0 50 DIAA COc1ccc(-c2c(C)n[nH]c2-c2ccc(OC)c(C)c2O)cc1 18057124 KDUQFKQFOXKDGD-UHFFFAOYSA-N 324.380 4.083 0 50 DIAA Fc1ccc(N2CCN(Cc3cccc4ccccc34)CC2)cc1 19536441 HNMKXIWGFNPXSW-UHFFFAOYSA-N 320.411 4.301 0 50 DIAA CC[C@@H](C)n1nc(C)c2[nH]c(-c3ccccc3OC(F)F)nc21 19865674 MACAUFNIQZDWSS-SECBINFHSA-N 320.343 4.307 0 50 DIAA O=C(O)c1cc(-c2ccc(F)cc2)nn1-c1ccccc1Cl 25761873 OXPRZRNKXURFLN-UHFFFAOYSA-N 316.719 4.030 0 50 DIAA CCC(CC)n1nc(C)cc1NC(=O)c1c[nH]c2ccccc12 67741996 YEEZVQPRMMKPBV-UHFFFAOYSA-N 310.401 4.286 0 50 DIAA Cc1ccc(-c2noc(CSCc3ccncc3)n2)cc1F 109505199 FXISRYIONTYZGM-UHFFFAOYSA-N 315.373 4.013 0 50 DIAA CCc1noc(C)c1NC(=O)c1ccc(-c2ccccc2F)o1 133087443 MOGHUGWXVPNJLH-UHFFFAOYSA-N 314.316 4.197 0 50 DIAA O=C(O)CCCN(Cc1ccccc1Cl)CC1C[C@@H]2C[C@H]2C1 1616036661 ZIETUMJTVMKCMD-HZPDHXFCSA-N 321.848 4.053 0 50 DIAA c1ccc2c(c1)oc1c(-c3nccn3[C@@H]3CCOC3)cccc12 1857671008 KUOZBZFCOOVFNU-CYBMUJFWSA-N 304.349 4.411 0 50 DIAA CCOC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1 95232 UZOYKUDNWKGNFE-UHFFFAOYSA-N 318.760 4.161 0 50 DIAA O=C(CSc1ccccc1)Nc1ccccc1Br 407620 AUEKFNWJKFPHIQ-UHFFFAOYSA-N 322.227 4.180 0 50 DIAA COCc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 471849 UUOKILJCFADLKT-UHFFFAOYSA-N 310.180 4.392 0 50 DIAA CO[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 612248 IQTDSHKHJQIECX-CQSZACIVSA-N 309.287 4.032 0 50 DIAA O=C(Nc1cccnc1)c1ccccc1CCc1ccccc1 4759433 JOGNQBGAOZMAHF-UHFFFAOYSA-N 302.377 4.119 0 50 DIAA CCc1sc(C(=O)N2CCCC[C@H]2C)cc1Br 13327254 LXZRUNGTMZHZKN-SECBINFHSA-N 316.264 4.088 0 50 DIAA CC(=O)N1N=C(c2cccc(C)c2)C[C@@H]1c1cccc(Cl)c1 170620056 JGPHHWIHRHUDSA-GOSISDBHSA-N 312.800 4.346 0 50 DIAA Cc1cc(-c2csc(NC(=O)c3scnc3C)n2)c(C)o1 341098458 ALKWPLIYSMFEJY-UHFFFAOYSA-N 319.411 4.037 0 50 DIAA COc1ccc(CCNCc2ccccc2C)c2ccccc12 888095770 ATRNGRLUQUXICB-UHFFFAOYSA-N 305.421 4.489 0 50 DIAA COc1ccc(CCNCc2ccccc2F)c2ccccc12 888096504 YSEHHDWFDCPPSZ-UHFFFAOYSA-N 309.384 4.320 0 50 DIAA CCc1ncnc(N[C@H](CC(C)(C)C)c2cccnc2)c1F 952986204 FRXYAOUNRHJPLJ-CQSZACIVSA-N 302.397 4.163 0 50 DIAA Cc1ncsc1CN(C)CCCOc1ccccc1Cl 1529196485 AURKDHNHXMXJBG-UHFFFAOYSA-N 310.850 4.006 0 50 DIAA O=C(N[C@H]1C[C@@H]1c1ccccc1)c1ccc2cccc(Cl)c2n1 1565515577 MPXOLFOUXFISPT-PBHICJAKSA-N 322.795 4.174 0 50 DIAA Cn1ccc2ccc(NC(=O)N3C[C@H]4CCCCCC[C@@H]43)cc21 1875262374 NBIBJFBFKKJASY-WBVHZDCISA-N 311.429 4.365 0 50 DIAA Cc1ccccc1[C@@H](CC(C)C)NC[C@H](CO)Cc1ccco1 2325744554 FVLPXQYKBKRCFR-YLJYHZDGSA-N 315.457 4.116 0 50 DIAA COc1cc(C=O)ccc1OCc1cccc(C(F)(F)F)c1 169570 CRFMIKVKMCYUNP-UHFFFAOYSA-N 310.271 4.106 0 50 DIAA COc1ccccc1NC(=O)[C@H](C)Sc1ccc(Cl)cc1 281598 SMDPOEWVRDWPTR-NSHDSACASA-N 321.829 4.468 0 50 DIAA O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCCC1 318068 LESYLDIJOBKNAJ-UHFFFAOYSA-N 300.210 4.444 0 50 DIAA CC(=O)Nc1ccc(NC(=O)c2csc3ccccc23)cc1 371537 OZHGKLLFDSSQRW-UHFFFAOYSA-N 310.378 4.112 0 50 DIAA O=C1S/C(=C\c2ccc(F)cc2)C(=O)N1Cc1ccccc1 1181139 IFTNAWVHUGEFRJ-GDNBJRDFSA-N 313.353 4.062 0 50 DIAA CCCCOC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1 1801413 SNOGMZFJMZDDHU-UHFFFAOYSA-N 311.381 4.204 0 50 DIAA Cc1ccc([C@@H](C)NC(=O)c2ccc(OC(F)F)cc2)cc1 2743976 PWBGRRPLZQJNPB-GFCCVEGCSA-N 305.324 4.087 0 50 DIAA COCCSc1ccccc1C(=O)Nc1ccc(Cl)cc1 2865277 ZBGQNQOSRUZAJT-UHFFFAOYSA-N 321.829 4.331 0 50 DIAA O=C(Nc1ccccc1Cl)c1sccc1Br 4542005 VMSSTMICXGJTNI-UHFFFAOYSA-N 316.607 4.416 0 50 DIAA C/C=C/c1ccc(OCCN2C[C@@H](C)C[C@H](C)C2)c(OC)c1 4885438 NKDRALPQPHEJJV-DKLOGILVSA-N 303.446 4.085 0 50 DIAA COc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1OC 13519959 WZBONCPJUOFXET-UHFFFAOYSA-N 322.817 4.166 0 50 DIAA Cc1nc2ccc(NC(=S)Nc3ccccc3)cc2nc1C 15685105 GYQOJJRIDNMQGM-UHFFFAOYSA-N 308.410 4.056 0 50 DIAA COc1ccccc1NC(=O)N1CCC[C@H]1c1cccs1 15837567 JZPYIQAPJHYHQK-ZDUSSCGKSA-N 302.399 4.126 0 50 DIAA Cc1cccc(C)c1NC(=O)c1sc(-c2cccnc2)nc1C 16650228 MAKBFXZMDDDTEC-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA CCCCN(Cc1ccc(F)cc1)C(=O)C1CCC(OC)CC1 55309164 IUNWACOKGSJJRY-UHFFFAOYSA-N 321.436 4.160 0 50 DIAA CC[C@H](C)N(Cc1cc2ccc(F)cc2[nH]c1=O)C1CCCC1 67896431 MXZUYYGFCIPGMZ-ZDUSSCGKSA-N 316.420 4.210 0 50 DIAA Cc1ccc(-n2cc(-c3ncc[nH]3)c(-c3ccc(F)cc3)n2)cc1 72475957 SMEMEDYPXRPOGL-UHFFFAOYSA-N 318.355 4.377 0 50 DIAA Cc1ccc([C@@H]2[C@@H](C)CCCN2C(=O)Nc2ccncc2)cc1 121372442 BRDNABNHWFCSEI-YJBOKZPZSA-N 309.413 4.395 0 50 DIAA CN(CCc1cccc2ccccc12)C(=O)c1cc2occc2[nH]1 131676728 FICSWDGIYNBDOH-UHFFFAOYSA-N 318.376 4.229 0 50 DIAA Cc1cccc2c1OCC[C@H]2NC(=O)CCCc1cccs1 252483741 FHPPZFQMYBYKRT-MRXNPFEDSA-N 315.438 4.019 0 50 DIAA COc1ccc(OC)c(-c2noc(C3CCC(F)(F)CC3)n2)c1 331674653 OJGAHAKSWCEZHQ-UHFFFAOYSA-N 324.327 4.047 0 50 DIAA Cc1ccc(C2CCN(C[C@H]3CCc4ccccc43)CC2)cn1 783020865 SZUBGGXXPNXRRB-HXUWFJFHSA-N 306.453 4.299 0 50 DIAA Cc1c(-c2n[nH]c(=Nc3ccccc3)s2)oc2ccccc12 1857525982 DHBRMSVRORPIAJ-UHFFFAOYSA-N 307.378 4.425 0 50 DIAA O=C(c1cc2sccc2[nH]1)N1CC[C@@H](CC2CCCC2)C1 1875263853 TWRXQXQPMGSQHY-ZDUSSCGKSA-N 302.443 4.272 0 50 DIAA CN(Cc1nc(-c2cccs2)no1)CC1(CC2CC2)CCC1 2325824987 YHKMRTCPCHWXEN-UHFFFAOYSA-N 317.458 4.200 0 50 DIAA Cc1cc(-c2nc(-c3ncc(Cl)cn3)no2)cc(C(F)F)c1 2325865235 SXWNFVAMFBSYIJ-UHFFFAOYSA-N 322.702 4.093 0 50 DIAA O=C(NC[C@@H]1CCCO1)c1cc2sc3ccccc3c2s1 521929 JAXPGUWEBUKIHN-JTQLQIEISA-N 317.435 4.025 0 50 DIAA Cc1cc(=O)oc2cc(OCc3ccccc3Cl)ccc12 3892429 SLXKQTLPMAJBHP-UHFFFAOYSA-N 300.741 4.334 0 50 DIAA O=C(NCCC1=CCCCC1)c1ccc(Br)s1 4749264 DNJFVWAJRXAFIA-UHFFFAOYSA-N 314.248 4.131 0 50 DIAA COc1cccc(OC)c1OCCCOc1cc(C)ccc1C 5793771 VYVOPCSQYGLRPE-UHFFFAOYSA-N 316.397 4.169 0 50 DIAA CCOc1cccc(NC(=O)c2ccccc2Br)c1 9816331 ZWDFKMMKXJGYQC-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA Cn1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2C(C)(C)C)cn1 12112120 KWVVGANLELXMRR-IBGZPJMESA-N 322.456 4.047 0 50 DIAA CCc1ccc2c(c1)c(C)c(C(=O)Nc1ccccc1OC)n2C 12652672 BOEGLMKBCGWERL-UHFFFAOYSA-N 322.408 4.310 0 50 DIAA CCCC[C@H](CC)CCN[C@@H]1CCC[C@H]([S@@](=O)CC)C1 170591083 FUCBSMQHBJPZGH-CLWJZODNSA-N 301.540 4.262 0 50 DIAA C[C@@H]1CCN(C(=O)Nc2ccc(F)nc2)CC12CCCCC2 765219624 LBEKOVQZJJCBSA-CYBMUJFWSA-N 305.397 4.045 0 50 DIAA CC(C)c1nc(/C=C/c2cncc3ccccc23)ncc1C(=O)O 772805566 ISZFECBXWPGSCG-BQYQJAHWSA-N 319.364 4.017 0 50 DIAA CCCC[C@H](c1cccnc1)N(C)C(=O)c1ccc(C)s1 952977547 QOLBZKBHYPNAMA-OAHLLOKOSA-N 302.443 4.455 0 50 DIAA C[C@H]1C[C@H](NC(=O)NCCc2cccc(Cl)c2)CC[C@H]1C 1676863557 DSENLRGLHZNVPR-DVOMOZLQSA-N 308.853 4.006 0 50 DIAA Cc1cccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c1 291474 DEZFECGHCDYFFA-UHFFFAOYSA-N 323.175 4.342 0 50 DIAA CC(=O)Nc1ccc2[nH]c(-c3ccc(Cl)cc3Cl)nc2c1 293031 OZTUMTHXZYHSLP-UHFFFAOYSA-N 320.179 4.495 0 50 DIAA Cc1cc(C)cc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1 455824 OLYCTWDVRWEZCY-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA O=C(N[C@H]1CCCc2ccccc21)c1cc(-c2cccs2)on1 2802430 AXNCXZHNPIAORX-AWEZNQCLSA-N 324.405 4.211 0 50 DIAA C/C(=C\c1ccccc1)CN1CCN(c2ccc(C)cc2)CC1 4980307 XPTLXBZBDIBYNP-KNTRCKAVSA-N 306.453 4.221 0 50 DIAA Cc1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1 4999703 LOGKIPFCZVQZMK-UHFFFAOYSA-N 318.420 4.259 0 50 DIAA COc1ccc(C)cc1NC(=O)NCCCCc1ccccc1 15933754 JJWQHFUKTFWDTH-UHFFFAOYSA-N 312.413 4.148 0 50 DIAA CC[C@@H](C)N(Cc1ccncc1)C(=O)CCCc1cccs1 55369579 UAQLYROGYJMILB-OAHLLOKOSA-N 316.470 4.293 0 50 DIAA CN(Cc1cc(-c2ccccc2)no1)Cc1cccc(F)c1F 72129528 SYUDJFGIIQUGPM-UHFFFAOYSA-N 314.335 4.252 0 50 DIAA Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)n2)cc1 101837168 OOYHPPVVTBTTKJ-QEJZJMRPSA-N 312.438 4.493 0 50 DIAA c1ccc2[nH]c(-c3ccc(OCc4ccncc4)cc3)nc2c1 123830545 FUXLWFQVJGYTCN-UHFFFAOYSA-N 301.349 4.204 0 50 DIAA CC[C@@H](C)COC(=O)c1ccccc1C(=O)OC[C@H](C)CC 145491775 MZLKGKRQKLIVBS-ZIAGYGMSSA-N 306.402 4.092 0 50 DIAA CN(CCCOc1ccc(F)cc1)[C@H](c1ccccn1)C1CC1 1506414354 YHSRQWRVCMVTJL-IBGZPJMESA-N 314.404 4.073 0 50 DIAA FC(F)(F)[C@H]1CCCC[C@@H]1COc1ccnc2ncccc12 2325840198 SWRCFVNTQUVUBO-YPMHNXCESA-N 310.319 4.377 0 50 DIAA COC(=O)c1ccccc1NC(=O)c1c(Cl)cccc1Cl 30120 YZABFGWSKRPPHR-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA COc1ccc(NCc2cccc(C(F)(F)F)c2)c(OC)c1 4007906 JPXSGKTWTJDLOC-UHFFFAOYSA-N 311.303 4.335 0 50 DIAA C[C@H]1C[C@@H](C)CN(CCOc2cccc(Cl)c2Cl)C1 4906431 YMHIDQHPRVTLET-TXEJJXNPSA-N 302.245 4.350 0 50 DIAA Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)c(C)c2)ccc1N 5419628 IMOKRVRFBCWWGH-UHFFFAOYSA-N 315.420 4.416 0 50 DIAA in-vitro O=C(c1ccoc1)N1CCC[C@H](CCc2ccc(F)cc2F)C1 12595066 IHCUXKASWAPTMQ-CYBMUJFWSA-N 319.351 4.043 0 50 DIAA CCc1nc(C)c(-c2nccn2[C@H](C)Cc2ccsc2)[nH]1 71388787 GXMAFZJXXLMBCR-LLVKDONJSA-N 300.431 4.009 0 50 DIAA CCCN1CCC[C@H](NCc2[nH]c3ccc(Cl)cc3c2C)C1 952978311 PQQMVPGPQLODQI-HNNXBMFYSA-N 319.880 4.094 0 50 DIAA Cc1ccc(-c2ccc(C(=O)NCC[C@@H]3CCCOC3)cc2)cc1 952982259 PHKVVLWKAYQXFX-KRWDZBQOSA-N 323.436 4.209 0 50 DIAA CC1(C)N=C(c2cnc3c(F)cccc3c2)c2cccc(F)c2O1 1875382722 NOHQHZMWWRQSCU-UHFFFAOYSA-N 324.330 4.479 0 50 DIAA O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(F)cc1 130412 HRSDLUQULDZNEW-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA Cc1oc(C(=O)Nc2ccc(O)cc2)cc1COc1ccccc1 446427 ZJFWEPODJBPURP-UHFFFAOYSA-N 323.348 4.125 0 50 DIAA CC(C)(C)c1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1 2170476 FJOSJHJDLGGSSS-NTEUORMPSA-N 323.436 4.193 0 50 DIAA CC(C)c1ccccc1OCC(=O)Nc1cc(F)ccc1F 2872251 HGNICQCFGCCPEP-UHFFFAOYSA-N 305.324 4.106 0 50 DIAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)O 3095564 JCITXZGUNCWKFZ-UHFFFAOYSA-N 305.418 4.207 0 50 DIAA COc1cc(Cl)c(CN[C@H](C)c2ccccc2)cc1OC 4857539 ABCLYPUTFNBOQR-GFCCVEGCSA-N 305.805 4.208 0 50 DIAA COC(=O)c1ccc(/C=C/c2ccc3cccc(OC)c3n2)cc1 5013710 OHWPHJRVQKXVMO-XYOKQWHBSA-N 319.360 4.200 0 50 DIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C 5613222 GJLVHYUEFZNZMG-MELADBBJSA-N 309.837 4.205 0 50 DIAA Cc1ccc(NC(=O)[C@]2(c3ccccc3)CC2(Cl)Cl)cc1 22205348 VTHSPUGVWSHMIA-MRXNPFEDSA-N 320.219 4.449 0 50 DIAA CCCCN(Cc1ccco1)C(=O)c1sc(C)nc1CC 55199672 SSKWUHBGMHJVEE-UHFFFAOYSA-N 306.431 4.049 0 50 DIAA CC[C@@H]1CN(Cc2cccc3c(C)c(C)[nH]c23)CCN1C(C)C 72167791 YKUOCGBJIDRBKJ-GOSISDBHSA-N 313.489 4.089 0 50 DIAA C[C@H](N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1)c1cccc(O)c1 249581029 NJCBQNXXHWYMBU-RZAIGCCYSA-N 317.816 4.226 0 50 DIAA Fc1cc(Br)cc(C(F)F)c1Br 263623797 KVELOYSFFNQVFA-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA CC[C@H](NC(=O)N(C)Cc1ccoc1)c1ccc(C)c(C)c1 584892138 DUTUHEPSNASXFY-KRWDZBQOSA-N 300.402 4.189 0 50 DIAA Cc1coc(C)c1C(=O)N[C@@H]1CCCOc2c(Cl)cccc21 670817730 ITDJYCOTXMLBPW-CQSZACIVSA-N 319.788 4.194 0 50 DIAA CCSc1ccccc1NC(=O)c1snnc1C(C)C 952873939 RZHFVGKGPDKEEQ-UHFFFAOYSA-N 307.444 4.026 0 50 DIAA Clc1cccc(N2CC[C@@H](N=c3cc[nH]c4ccccc34)C2)c1 1875342098 XSGAADFVQUHUKL-OAHLLOKOSA-N 323.827 4.001 0 50 DIAA C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1 171412 USYARCNZPULBOG-LBPRGKRZSA-N 312.800 4.182 0 50 DIAA c1ccc(C2CCC(NCc3ccc4c(c3)OCO4)CC2)cc1 280158 XTCMTVPLRRUYAO-UHFFFAOYSA-N 309.409 4.231 0 50 DIAA C[C@H](O)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 317584 FVAWNWUGOCBOSE-JTQLQIEISA-N 321.207 4.445 0 50 DIAA Cc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2Cl)cc1 2243973 YRFSTEWFLFBHNA-UHFFFAOYSA-N 312.756 4.199 0 50 DIAA Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1Cl 4542374 QEZDRIGBQDNLKO-UHFFFAOYSA-N 300.789 4.239 0 50 DIAA CCN(Cc1ccncc1)C(=O)c1cc2c(s1)CCCCC2 6715111 KQXMDZMXSICIDE-UHFFFAOYSA-N 314.454 4.074 0 50 DIAA CC[C@@H](O)c1nc2ccccc2n1Cc1ccccc1Cl 6745630 FWFKRVHJRZKDHQ-MRXNPFEDSA-N 300.789 4.181 0 50 DIAA C[C@H](c1cccc(-c2cccc(-n3cnnc3)c2)c1)N1CCCC1 65498047 XZBKQMXAKZRDEM-MRXNPFEDSA-N 318.424 4.091 0 50 DIAA O=C1CCC=C(O)[C@@H]1[C@H]1c2ccccc2Oc2ccc(F)cc21 100671660 HYRDQLSRNDNBML-OALUTQOASA-N 310.324 4.484 0 50 DIAA CC(=O)NCc1ccc(-c2ccc(Oc3ccccc3)cc2)nc1 216092733 BSLAVVKOEHLJOC-UHFFFAOYSA-N 318.376 4.177 0 50 DIAA COCC[C@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1 222923228 VCMDUKVJMKIJAD-GOSISDBHSA-N 323.436 4.385 0 50 DIAA C[C@H]1Oc2ccccc2[C@H]1NC(=O)Nc1ccsc1Cl 377546702 YESJAUYJBLLVHD-PELKAZGASA-N 308.790 4.045 0 50 DIAA Cc1c(CN2CCC[C@@H]2c2cccnc2)[nH]c2ccc(F)cc12 826604333 YTQGKCSOZURUIQ-LJQANCHMSA-N 309.388 4.348 0 50 DIAA CC[C@H](c1ccccn1)N(C)C(=O)c1ccc2oc(C)cc2c1 952989080 UMSJOAXBEMSHSN-QGZVFWFLSA-N 308.381 4.360 0 50 DIAA Cc1ccc2c(C)cc(NCCCNc3cccnc3)nc2c1C 1529198895 OWMGWZWIOMOIBA-UHFFFAOYSA-N 320.440 4.469 0 50 DIAA CN(C)[C@H]1CCCN(C(=O)C2(C3CCCCC3)CCCCC2)C1 1628064388 PWYOJRNRFHISGG-SFHVURJKSA-N 320.521 4.070 0 50 DIAA COc1c(-c2ccccc2)sc2nc(-c3ccccc3)cc[n+]12 128070 KPYGTNUSMDIDEK-UHFFFAOYSA-N 319.409 4.224 0 50 DIAA CCOc1ccc(NC(=O)CSCc2cccc(C)c2)cc1 148704 IZIYUXJTMKHPFJ-UHFFFAOYSA-N 315.438 4.266 0 50 DIAA Cc1ccc2nc(Nc3ccc4c(c3)OCCO4)cc(C)c2c1 186316 NGAOTGSJFXEDGA-UHFFFAOYSA-N 306.365 4.366 0 50 DIAA CC(=O)Nc1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1 213453 IJOFELMQRBCESJ-UHFFFAOYSA-N 324.399 4.073 0 50 DIAA CCC(C)(C)c1nnc(NC(=O)c2ccccc2Cl)s1 372141 VEQNTERMQHVALX-UHFFFAOYSA-N 309.822 4.131 0 50 DIAA Cc1cc(Br)cc(C)c1OC(=O)c1cccs1 556138 CSGKWOYKXQNSCD-UHFFFAOYSA-N 311.200 4.347 0 50 DIAA NC(=O)[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 4007232 NNQHMVLBTNXREJ-FQEVSTJZSA-N 301.389 4.088 0 50 DIAA CC[C@H](C)c1ccccc1NC(=O)COc1ccc(OC)cc1 4841263 LZBNNGGQXMXFAC-AWEZNQCLSA-N 313.397 4.226 0 50 DIAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc2nccnc2c1 4866944 OKHIOGAPCNIKKL-UHFFFAOYSA-N 318.163 4.189 0 50 DIAA O=C(/C=C\c1ccccc1)Nc1ccc(Cc2ccncc2)cc1 5046934 MVSGTPGHCUZNOU-FLIBITNWSA-N 314.388 4.324 0 50 DIAA Cc1ccccc1CSc1nc(=O)c2c(C)c(C)sc2[nH]1 16399451 QFZWRIIDRIBXOY-UHFFFAOYSA-N 316.451 4.202 0 50 DIAA CCc1ccc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)cc1 17054041 VZSZDZNVYBMWIE-UHFFFAOYSA-N 316.451 4.289 0 50 DIAA CCn1ncc2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21 20615834 WKWKBPBBBLCKDA-UHFFFAOYSA-N 305.303 4.445 0 50 DIAA COc1ccc(F)c(CN(C)[C@@H](C)c2ccncc2)c1Cl 65431288 LGXAVCRMYDAWLP-NSHDSACASA-N 308.784 4.076 0 50 DIAA Cn1ccnc1CC[C@@H]1CCCCN1Cc1cc2ccccc2o1 77471923 YCMSJCXNRJQIRY-KRWDZBQOSA-N 323.440 4.154 0 50 DIAA Cc1[nH]c2ccc(C(=O)N3CCC[C@@H]3c3ccco3)cc2c1C 96152204 OXQADGDUFDRSQE-QGZVFWFLSA-N 308.381 4.355 0 50 DIAA O=C(O)c1sccc1Oc1ncc(C(F)(F)F)cc1Cl 167585305 PDRXHOZUZAQQRJ-UHFFFAOYSA-N 323.679 4.306 0 50 DIAA Fc1ccc(OC2CCN(Cc3ccc(Cl)o3)CC2)cc1 215826274 NVNLHXKBBWIYJR-UHFFFAOYSA-N 309.768 4.116 0 50 DIAA O=C(c1scnc1C1CC1)N1CCCC[C@@H]2CCCC[C@@H]21 253393717 BCQIEUJZBNKBJO-JSGCOSHPSA-N 304.459 4.205 0 50 DIAA Cc1cccc(C(F)(F)F)c1NC(=O)c1coc(C2CC2)n1 1775999451 UCGWUKDUYOKSDA-UHFFFAOYSA-N 310.275 4.132 0 50 DIAA O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1cccc(F)c1 81582 ICXQMVCIADFLST-UHFFFAOYSA-N 324.380 4.300 0 50 DIAA C[C@@H]1CCc2c(sc3nc(-c4cccs4)oc(=O)c23)C1 97787 CEVZTCMAFAXKPS-MRVPVSSYSA-N 303.408 4.103 0 50 DIAA Cc1ccc(OCC(=O)c2ccc(Br)cc2)cc1C 466997 NQVOHFKWXAEDCO-UHFFFAOYSA-N 319.198 4.328 0 50 DIAA C[C@@]12CC[C@@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(CC1=O)C2 4731318 KFVUFODCZDRVSS-ZLARMEDBSA-N 318.457 4.443 0 50 DIAA biogenic C[C@H](N/C=C1\C(=O)Nc2ccccc21)C12CC3CC(CC(C3)C1)C2 6682023 BSAPBFWWVAVGAN-WYXZAZRISA-N 322.452 4.174 0 50 DIAA CC(=O)c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 7968848 MIYDDAHVFPWCGD-UHFFFAOYSA-N 307.271 4.160 0 50 DIAA C/C=C(\C)c1c(-c2ccccc2)ncn1Cc1cncn1CC 65425524 RMCKNMHGTQDLLN-SYZQJQIISA-N 306.413 4.238 0 50 DIAA Cc1oc(-c2ccco2)nc1COc1cccc(C(F)(F)F)n1 131232457 QUMWIFYJZMNCSM-UHFFFAOYSA-N 324.258 4.236 0 50 DIAA CC[C@@H]1CCCCN1C(=O)[C@H](C)Nc1ccc2[nH]c(C)cc2c1 170650941 DGNLMKKVTUNUOH-WMLDXEAASA-N 313.445 4.068 0 50 DIAA CC[C@H](OC)c1noc(C2(c3ccc(OC)cc3)CCCC2)n1 289489599 XJZPFLYZJKFSEP-HNNXBMFYSA-N 316.401 4.036 0 50 DIAA COc1ccccc1C1(CNC2CC(c3ccncc3)C2)CCC1 1616031198 JNFMUOCJNUCLTM-UHFFFAOYSA-N 322.452 4.048 0 50 DIAA OCc1cncc(-c2cc(F)cc(COC3CCCCC3)c2)c1 2325757993 WSHPENWTJGILSQ-UHFFFAOYSA-N 315.388 4.229 0 50 DIAA CCCN(CCc1cccs1)[C@@H]1CCc2c(O)cccc2C1 5151 KFQYTPMOWPVWEJ-MRXNPFEDSA-N 315.482 4.266 0 50 DIAA fda CC(C)Oc1ccc(OCCn2cc(C=O)c3ccccc32)cc1 299665 VJHWAJVXIUNOQU-UHFFFAOYSA-N 323.392 4.320 0 50 DIAA CCOC(=O)c1ccc(NC(=O)Nc2ccccc2Cl)cc1 401498 SIDAXTZGQQRWLY-UHFFFAOYSA-N 318.760 4.161 0 50 DIAA CCOC(=O)C1=C(N)c2ccccc2C[C@@]1(C)C1CCCCC1 441373 NDKUUJKMCMOTTJ-FQEVSTJZSA-N 313.441 4.062 0 50 DIAA Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1C 452108 OMDKIHMXNBQQJT-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA Cc1ccccc1COc1ccc(Br)cc1C=O 2558296 VBAVGUUEKBAMHX-UHFFFAOYSA-N 305.171 4.149 0 50 DIAA CC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12 30822853 OPHRHYREINTNTM-UHFFFAOYSA-N 317.392 4.198 0 50 DIAA O=C(O)c1cc(-c2ccccc2)c(C(=O)O)cc1-c1ccccc1 38274992 XSLGXTDGDJULAR-UHFFFAOYSA-N 318.328 4.417 0 50 DIAA in-vitro O=C(O)c1ccnc(-c2cccc(OCc3ccccc3)c2)c1 65349133 JYSKMUWENPZAGE-UHFFFAOYSA-N 305.333 4.026 0 50 DIAA CCn1c(-c2ccc(OC)cc2)cs/c1=N/c1ccccc1 101126875 PYRNXSINFORHRE-VHEBQXMUSA-N 310.422 4.478 0 50 DIAA CC(C)(C)OC(=O)N1CCc2c([nH]c3cc(Cl)ccc23)C1 138060515 RDHZTMBXADIEAG-UHFFFAOYSA-N 306.793 4.115 0 50 DIAA Cc1cscc1NC(=O)N1CC[C@@H](C(F)(F)F)C1(C)C 239667692 BRLHFMXNRSYOGB-SNVBAGLBSA-N 306.353 4.251 0 50 DIAA Cc1ccc(N[C@@H](C)c2nnnn2C2CCCCC2)cc1Cl 469283593 MWWRPPDCEZMYFE-LBPRGKRZSA-N 319.840 4.313 0 50 DIAA Cc1nnc(-c2cccc(NCc3ccccc3C3CC3)c2)n1C 676497580 DFPSJPYXTUHKGJ-UHFFFAOYSA-N 318.424 4.280 0 50 DIAA CC1(C)C[C@@H](N[C@H]2CCOC3(CCC3)C2)c2cc(F)ccc2O1 1329658768 HQFCAFHFQUFUSK-GOEBONIOSA-N 319.420 4.119 0 50 DIAA c1ccc(Cc2ncoc2-c2cccn2-c2ccncc2)cc1 2356134267 GTMWDFQQOHQXAH-UHFFFAOYSA-N 301.349 4.118 0 50 DIAA COC(=O)c1c(C)oc2ccc(OC(=O)c3ccccc3C)cc12 86278 GMMIBHBPWUYZMT-UHFFFAOYSA-N 324.332 4.055 0 50 DIAA biogenic CC(C)CNC(=O)c1cc(-c2cccs2)nc2ccccc12 323665 KMBPPBVXRCBCQX-UHFFFAOYSA-N 310.422 4.349 0 50 DIAA O=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 395686 PIVXCUOLECLHFW-UHFFFAOYSA-N 311.164 4.200 0 50 DIAA CCO[P@](=O)(NC(C)C)Oc1ccc(SC)c(C)c1 2015646 ZCJPOPBZHLUFHF-GOSISDBHSA-N 303.364 4.238 0 50 DIAA endogenous,in-man Cc1ccc(NC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1 2764154 WRFMKPTWCQFXAY-NSHDSACASA-N 301.415 4.220 0 50 DIAA Cc1cccc(C)c1NC(=O)c1c(F)c(F)c(F)c(F)c1F 2848771 GWIDWSFXNXPEPG-UHFFFAOYSA-N 315.241 4.251 0 50 DIAA FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-n2cccn2)n1 3909630 IPVRNPRCPLYWNA-UHFFFAOYSA-N 324.693 4.002 0 50 DIAA CCCc1cc(=O)n2nc(C)c(-c3cccc4ccccc34)c2[nH]1 6493350 UCZXOTSMEYBLCJ-UHFFFAOYSA-N 317.392 4.104 0 50 DIAA Cc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)o1 22135252 NYFRMWXDESQFFB-UHFFFAOYSA-N 305.333 4.071 0 50 DIAA COc1cccc([C@](C)(O)[C@H](c2ccccc2)c2ccccn2)c1 71767179 JRBOISJIUHBCSV-RTWAWAEBSA-N 319.404 4.130 0 50 DIAA C[C@H]1CSC(S[C@H](C)c2noc(-c3ccccc3)n2)=N1 170615500 PWZSZEQQVAXZIW-VHSXEESVSA-N 305.428 4.022 0 50 DIAA Nc1nc(Cl)cc(N[C@@H](c2ccc(Cl)cc2)C2CCC2)n1 170621377 KCWXNWOPGUHLBS-CQSZACIVSA-N 323.227 4.319 0 50 DIAA C[C@H](Sc1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 239297065 DRMVBDRUIKPZNG-NFFDBFGFSA-N 309.450 4.247 0 50 DIAA CCCc1cc(=O)oc2cc(OCc3ccc(F)cc3)ccc12 44651 NOKJYLAWEORXQJ-UHFFFAOYSA-N 312.340 4.464 0 50 DIAA C[C@H]1Cc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 998922 UNXBSOSSOFCWFO-NSHDSACASA-N 305.299 4.297 0 50 DIAA CC(C)Cn1c(-c2csc3c2CC[C@H](C)C3)n[nH]c1=S 6556255 OTZBMWRKSXNRMG-JTQLQIEISA-N 307.488 4.450 0 50 DIAA CCc1c[nH]nc1[C@H]1CCCN(C/C(C)=C/c2ccccc2)C1 19228941 SXSJAHLYLRQMLU-BAILOTOSSA-N 309.457 4.255 0 50 DIAA C[C@H](c1ccccc1-n1cccn1)n1ccnc1-c1ccsc1 72149842 GMHAQCAUOOYDLK-CQSZACIVSA-N 320.421 4.407 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)c2ccc3sccc3c2)on1 91757458 KNYUPLLNVDQQME-AWEZNQCLSA-N 312.394 4.175 0 50 DIAA CCCNc1nnc(SCc2cccc(C(C)C)n2)s1 122949025 PIDOJXVMAICPKV-UHFFFAOYSA-N 308.476 4.171 0 50 DIAA CC[Si](CC)(CC)CC[P@](=O)(O)CN1CCCCC1 195838006 FJAFNKAGXWEKTI-UHFFFAOYSA-N 305.475 4.209 0 50 DIAA CC(C)COc1ccccc1-c1ccc(Cn2ccnc2)cn1 215977690 MBBBGQFBAGYGCU-UHFFFAOYSA-N 307.397 4.028 0 50 DIAA COc1cccc2ccc(CN3CC[C@@H]3c3ccccc3)nc12 216185425 NIPVCSHBMQOEGE-GOSISDBHSA-N 304.393 4.190 0 50 DIAA Cc1cccc(CCNCc2cccc(-c3ccncc3)c2)c1 237938313 PEWTXJQRWKOZET-UHFFFAOYSA-N 302.421 4.389 0 50 DIAA C[C@H](O)CN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12 238882033 BVYUNABCYSKLSX-LBPRGKRZSA-N 313.784 4.035 0 50 DIAA COC1(c2nc(-c3cc4cc(Cl)cc(C)c4o3)no2)CCC1 445828740 CQNGXISZRMMAQZ-UHFFFAOYSA-N 318.760 4.470 0 50 DIAA COc1ccccc1Oc1ccc(NC(=O)c2ccoc2C)cn1 952973396 LEYAFXMGTGIZQK-UHFFFAOYSA-N 324.336 4.036 0 50 DIAA FC(F)(F)[C@H]1CCCC[C@H]1COc1ccnc2ncccc12 2325840195 SWRCFVNTQUVUBO-AAEUAGOBSA-N 310.319 4.377 0 50 DIAA O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCCC1 618776 CKOYIYXDWNYION-UHFFFAOYSA-N 311.168 4.136 0 50 DIAA CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O 2570135 OBGPEBYHGIUFBN-UHFFFAOYSA-N 322.360 4.380 0 50 DIAA biogenic,in-vitro COc1ccc(C(=O)c2c[nH]cc2-c2ccc(C)cc2)cc1OC 3105274 RSMRWHWFIXUARN-UHFFFAOYSA-N 321.376 4.238 0 50 DIAA CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4532987 YLFRRPUBVUAHSR-UVHAVTLWSA-N 314.469 4.435 0 50 DIAA biogenic Fc1ccc(-c2noc(-c3cc(F)c(F)cc3Cl)n2)cc1 6702993 YPYBHBKZPDGPMZ-UHFFFAOYSA-N 310.662 4.474 0 50 DIAA C[C@H](c1ccc(-c2cccc3[nH]ccc23)cc1)N1CCOCC1 67881729 WBOOABBEZQVBRX-OAHLLOKOSA-N 306.409 4.228 0 50 DIAA Fc1ccc([C@H]2CCCN2Cc2cc(-c3ccccn3)no2)cc1 72149257 PJEKROCXZMQLTG-LJQANCHMSA-N 323.371 4.213 0 50 DIAA C[C@H](c1ccco1)N1CCO[C@H](c2cccc(OC(F)F)c2)C1 170602815 PBLIJGIWJAGNAC-WBMJQRKESA-N 323.339 4.016 0 50 DIAA CC(=O)Nc1ccc2oc(-c3c(F)cccc3Cl)nc2c1 223246331 ARDGPXVCCVHTBC-UHFFFAOYSA-N 304.708 4.246 0 50 DIAA CCCOc1ccccc1NC(=O)c1ccc2nc(C)oc2c1 225396109 JMKCLMPPQXJYJF-UHFFFAOYSA-N 310.353 4.177 0 50 DIAA CC(C)Oc1ccc2ccccc2c1CNC(=O)N(C)C(C)C 252535870 HBJDJLROLIXMBN-UHFFFAOYSA-N 314.429 4.177 0 50 DIAA COc1ccc(-c2noc([C@@H]3CCCC(F)(F)C3)n2)cc1OC 284010634 ZKBCUNBCLAIUGG-LLVKDONJSA-N 324.327 4.047 0 50 DIAA O=C(Nc1ccc(Cl)nc1)[C@@H]1C[C@H]1c1ccccc1Cl 1875255501 HRJUKQIMASAAPA-NWDGAFQWSA-N 307.180 4.131 0 50 DIAA Cc1cc(C(=O)O)c2ccc(-c3ccnc4ccccc34)cc2n1 2325829300 FTILCFCEZLHALH-UHFFFAOYSA-N 314.344 4.457 0 50 DIAA O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1 30155 QGICELLDUPVXND-UHFFFAOYSA-N 302.377 4.242 0 50 DIAA COc1ccccc1NC(=O)c1cc2ccccc2cc1OC 291006 NHJPXTNQBPFMAK-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA Cc1cccc(OCCC(=O)Nc2cccc(C(F)(F)F)c2)c1 319216 VPSLNEQODCHRHS-UHFFFAOYSA-N 323.314 4.421 0 50 DIAA Cc1cc(NC(=O)c2ccc(F)cc2)ccc1Br 438707 ZSZHOZAXUQZCKO-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA Cc1ccc(-n2c(S)nnc2-c2ccccc2Cl)cc1C 610597 BCMHYBCGYOCZHB-UHFFFAOYSA-N 315.829 4.493 0 50 DIAA c1ccc(COc2ccc(OCCNC3CCCC3)cc2)cc1 2845384 VJYKUDQGLOJLQC-UHFFFAOYSA-N 311.425 4.177 0 50 DIAA CCOc1c(Cl)cc(Cl)cc1CNCc1ccncc1 4413632 HOMOFECZENPIKY-UHFFFAOYSA-N 311.212 4.077 0 50 DIAA CCOc1ccc(OCc2nnc(-c3ccc(C)cc3)o2)cc1 4842196 WFXOKIJQNVORGC-UHFFFAOYSA-N 310.353 4.023 0 50 DIAA COc1cc(Cl)c(CN[C@@H](C)c2ccccc2)cc1OC 4857537 ABCLYPUTFNBOQR-LBPRGKRZSA-N 305.805 4.208 0 50 DIAA Cc1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10333924 YQSDWVQWOZRAOV-UHFFFAOYSA-N 308.425 4.233 0 50 DIAA CC(=O)c1c(C)cc(C)c(CN[C@H](C)CCCC(C)(C)O)c1C 32598303 JZIBUDKNUBDIOY-OAHLLOKOSA-N 319.489 4.234 0 50 DIAA CCCC[C@@H]1C=CCN1C(=O)c1cc2cc(C)ccc2nc1C 55227756 JUFBDGJSLKNJJH-QGZVFWFLSA-N 308.425 4.422 0 50 DIAA COc1ccccc1[C@H]1CC(O)=Nc2c1cnn2C1CCCC1 71280344 WNQRRBLCYWZGQI-CQSZACIVSA-N 311.385 4.130 0 50 DIAA CCSCCn1ccnc1-c1c(F)ccc(Cl)c1F 72473114 DERFZSFLEQDAEY-UHFFFAOYSA-N 302.777 4.235 0 50 DIAA CCN(C(=O)c1cccc(-c2noc(C)n2)c1)c1ccccc1C 133361380 KFVWIIALLYBFKX-UHFFFAOYSA-N 321.380 4.020 0 50 DIAA C[C@@H](NC[C@@H]1CC=CCC1)c1noc(-c2ccc(Cl)cc2)n1 170687340 IAPFUAGYYDXUDF-CHWSQXEVSA-N 317.820 4.397 0 50 DIAA CO[C@H](C)c1nc(CNc2c(F)cccc2Cl)cs1 193104335 KXFYCVKDCQEFIB-MRVPVSSYSA-N 300.786 4.255 0 50 DIAA CC[C@H]1[C@H](c2ccc(C)cc2)CCN1C(=O)c1cc(C2CC2)on1 252538362 MZBPFBXYFUNYDC-WMZOPIPTSA-N 324.424 4.269 0 50 DIAA Brc1ccc2[nH]cc(CN3CCCCCC3)c2c1 258128359 UWICOIPJMWULQL-UHFFFAOYSA-N 307.235 4.306 0 50 DIAA O=C(Nc1ccccc1)c1cccc(Cc2ccccc2)c1O 392057 ZHDDIJCEBJVYSJ-UHFFFAOYSA-N 303.361 4.235 0 50 DIAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)Nc1ccc(F)cc1 453159 POSFDFYOEQXEDH-LLVKDONJSA-N 302.324 4.338 0 50 DIAA CC(=O)Nc1cccc(NC(=O)c2cccc3ccccc23)c1 614013 TWOBTSYRSFGNJU-UHFFFAOYSA-N 304.349 4.051 0 50 DIAA CCC(CC)C(=O)c1c[nH]c(C(=O)NC2CCCCCC2)c1 1396095 PZSCBBMHDMBPNZ-UHFFFAOYSA-N 304.434 4.086 0 50 DIAA Cc1ccc(-c2c(C)nn3c(N4CCCCC4)cc(C)nc23)cc1 5241033 PNLZKIUZCZKQPS-UHFFFAOYSA-N 320.440 4.312 0 50 DIAA COc1ccc(Cl)cc1NC(=S)Nc1cccc(C)c1 13496967 XTRDVKSAUICOPS-UHFFFAOYSA-N 306.818 4.466 0 50 DIAA O=Cc1ccc2c(c1)c1cc(C=O)ccc1n2Cc1ccccc1 44069368 RZSXZJXJVWYRIU-UHFFFAOYSA-N 313.356 4.468 0 50 DIAA in-vitro CCCCn1ncc(C)c1NC(=O)c1ccc(F)cc1Cl 55357690 PZBCVLNAVROBMU-UHFFFAOYSA-N 309.772 4.036 0 50 DIAA Cc1cnc(CN2CC3(CCCCC3)[C@H]2c2ccccc2)cn1 459722736 VGEZPUNMEODCCW-LJQANCHMSA-N 307.441 4.292 0 50 DIAA Cc1cccc(CCN2CC[C@H](c3cccc(Cl)c3)C2)n1 670462758 LDGCOBSABPMBCM-INIZCTEOSA-N 300.833 4.075 0 50 DIAA Clc1cccc([C@@H]2CCN(Cc3cc(C4CC4)on3)C2)c1 670470913 YPAHMZNNQDXFGH-CQSZACIVSA-N 302.805 4.195 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(Cc1ccc(F)c(Cl)c1)C2 1704311547 BDYYSZJTNGMSRS-IAGOWNOFSA-N 311.828 4.260 0 50 DIAA NC[C@H]1CCC[C@@H](n2ccnc2-c2ccccc2C(F)(F)F)C1 1857737152 ZGCRBGWILXMALW-QWHCGFSZSA-N 323.362 4.259 0 50 DIAA Fc1ccc(OCc2ccccn2)c(-c2ccc3cncn3c2)c1 2325855409 YANLZUSOHUUHAY-UHFFFAOYSA-N 319.339 4.114 0 50 DIAA COc1ccccc1NC(=O)COc1ccccc1C(C)(C)C 133606 AOIAYZQRVCDPDZ-UHFFFAOYSA-N 313.397 4.010 0 50 DIAA CCOc1ccccc1OCC(=O)Nc1ccc2ccccc2c1 145605 WWSOROONDXPRIT-UHFFFAOYSA-N 321.376 4.256 0 50 DIAA Cc1ccc2c(c1)[C@@H](c1ccccc1Br)CC(=O)N2 203931 MNULPIVQNYUIBP-GFCCVEGCSA-N 316.198 4.232 0 50 DIAA CC[C@H](C)c1ccc(OCC(=O)Nc2cc(C)ccc2O)cc1 469905 WAUMFEDCHJYYEV-AWEZNQCLSA-N 313.397 4.232 0 50 DIAA COc1cc2ccccc2cc1C(=O)Nc1ccc(F)cc1F 2999879 MOCNOIBBYFFBFO-UHFFFAOYSA-N 313.303 4.379 0 50 DIAA CCC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)c(C)s1 4185960 NVDDFOIFUVHNJK-UHFFFAOYSA-N 304.459 4.268 0 50 DIAA CCc1noc(C)c1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 13328691 KXIUUEKENVCCDE-LBPRGKRZSA-N 314.429 4.334 0 50 DIAA O=C(Nc1ccc(Cl)cn1)c1cc(Cl)c2ccccc2n1 109595642 MBSUSFSVFRERHQ-UHFFFAOYSA-N 318.163 4.189 0 50 DIAA CC1=C/C(=C(\c2ccc(N)cc2)c2ccc(N)c(C)c2)C=CC1=N 110786158 RJAMLLTWCQCKGI-XFFNOMDFSA-N 315.420 4.497 0 50 DIAA NC[C@@H](C(=O)Nc1cccc(-c2cccs2)c1)c1ccccc1 170048707 UNZCOKGWWLCQMG-QGZVFWFLSA-N 322.433 4.096 0 50 DIAA CC[C@]1(C)CCCN(C(=O)Nc2ccc3nc(C)oc3c2)C1 174811206 ZLUTXIRHUXCKJI-QGZVFWFLSA-N 301.390 4.180 0 50 DIAA Cc1cnccc1CN(C/C=C/c1ccccc1)C[C@H]1CCCO1 252479308 BCUDEFRCHRMFKG-AEVNEEFTSA-N 322.452 4.084 0 50 DIAA C[C@@H](OC(=O)c1cccc2cncn12)c1ccc2c(c1)CCCC2 2325855281 QEQWMSHQMSPPKT-CQSZACIVSA-N 320.392 4.131 0 50 DIAA Cc1cc(OCC(=O)Nc2cccc(C)c2C)ccc1Cl 455349 NZDXHUUOSHJGRQ-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA O=C(NCc1cccs1)Nc1ccccc1C(F)(F)F 610926 AEVAOXKFFMFVCV-UHFFFAOYSA-N 300.305 4.089 0 50 DIAA Cc1ccccc1N1CCN(Cc2ccc(C(C)C)cc2)CC1 1227316 AWVAGQTWIWNNHC-UHFFFAOYSA-N 308.469 4.441 0 50 DIAA Cc1ccc(N2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1 1787891 QPBHNYNQVQPNMW-GDNBJRDFSA-N 313.353 4.375 0 50 DIAA O=c1c2ccccc2nc(SCc2ccccc2)n1C1CC1 2802508 UOBMWYDUSBIZDU-UHFFFAOYSA-N 308.406 4.024 0 50 DIAA Cc1cccc(N[C@]2(c3ccccc3)OC(=O)c3ccccc32)c1 3880778 UIIJCPCYKKGOEX-OAQYLSRUSA-N 315.372 4.479 0 50 DIAA CCOc1cc(CNCc2ccccc2)c(Cl)cc1OC 4670843 ODNJDJSWRUYWOW-UHFFFAOYSA-N 305.805 4.037 0 50 DIAA CC(=O)c1ccccc1OCCCCN1C[C@H](C)C[C@@H](C)C1 4869885 AKHCKIKZYYLORN-HZPDHXFCSA-N 303.446 4.026 0 50 DIAA CCc1ccc2c(Cl)c(C(=O)NC[C@H]3CCCO3)sc2c1 16604473 NXTJDLHDWCQOAW-LLVKDONJSA-N 323.845 4.026 0 50 DIAA Cc1[nH]nc(C(F)F)c1NC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 272289950 CXIVPUUSXLUGMF-QJPTWQEYSA-N 311.376 4.201 0 50 DIAA CC(C)(C)Nc1ccc(-c2noc([C@@H]3CCC(F)(F)C3)n2)nc1 346878948 MBVJGBRMJUZXHT-SNVBAGLBSA-N 322.359 4.245 0 50 DIAA Cc1[nH]ccc1C(=O)Nc1c(-c2ccccc2)cnn1C(C)(C)C 1529191940 KDPRFILXERRGOQ-UHFFFAOYSA-N 322.412 4.194 0 50 DIAA CCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12 57229 UKTKOBRRRRODGL-UHFFFAOYSA-N 316.582 4.289 0 50 DIAA in-vitro S=C(Nc1ccccc1Cl)N1CCc2ccccc2C1 67409 MEOSRHZTVFTCAK-UHFFFAOYSA-N 302.830 4.095 0 50 DIAA Cc1cccc(N2COc3ccc(Br)cc3C2)c1 111228 AGCMFOZEJKIMKE-UHFFFAOYSA-N 304.187 4.114 0 50 DIAA Cc1ccc(OCC(=O)Oc2ccc(Cl)cc2C)c(C)c1 122579 KKUMIOGBTUDVTD-UHFFFAOYSA-N 304.773 4.250 0 50 DIAA Brc1cccc(-c2nnc(-c3ccccc3)o2)c1 156666 AWSLTYZLUOJESZ-UHFFFAOYSA-N 301.143 4.166 0 50 DIAA COc1ccc(NC(=O)C[C@H](c2ccccc2)c2ccco2)cc1 477142 SHQUFGBVFJLWPW-GOSISDBHSA-N 321.376 4.449 0 50 DIAA Cc1cccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 580918 FIPPHENAOIUVLD-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA C[C@@H](Oc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 1218454 FMOVXTUKWUSUDT-SNVBAGLBSA-N 310.180 4.399 0 50 DIAA CCCN(Cc1cccnc1)Cc1nc2ccccc2n1C(C)C 55283693 AALOPZUXUAGBDK-UHFFFAOYSA-N 322.456 4.424 0 50 DIAA CCCOc1cc(NC(C)(C)C)c(N)cc1Br 95217890 ABUKKASNQMMFRO-UHFFFAOYSA-N 301.228 4.031 0 50 DIAA Cc1ccoc1C(=O)NCCc1nc(C2CCCCC2)cs1 109976130 ITYUNIRCMGBYKK-UHFFFAOYSA-N 318.442 4.065 0 50 DIAA Cc1ccccc1C[C@H](NCc1scnc1C)c1ccco1 863984317 SIFDWWXUBWAPPZ-INIZCTEOSA-N 312.438 4.427 0 50 DIAA CC[C@H]1CCCC[C@@H]1CNC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1312784849 OYKGBDIRQMWWTH-DZJNRPSUSA-N 306.494 4.471 0 50 DIAA Cc1ccc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)c2ccccc12 1529119394 WCQMYVPSHJUDJJ-QGFMHUBQSA-N 309.453 4.130 0 50 DIAA Clc1nnc(N2CCC[C@H](CCCc3ccccc3)C2)s1 2325841969 LCXKODNZTUJJBN-AWEZNQCLSA-N 321.877 4.431 0 50 DIAA Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 102662 SXCHPSMRYXIEGD-UHFFFAOYSA-N 316.209 4.103 0 50 DIAA O=C1C[C@@H](c2ccc3c(c2)OCO3)c2ccc3ccccc3c2N1 310974 WFDYRWNXOWKPFB-INIZCTEOSA-N 317.344 4.043 0 50 DIAA CCCC(=O)Nc1ccccc1NC(=O)c1ccccc1Cl 468136 BHXFVGYXRBHLND-UHFFFAOYSA-N 316.788 4.331 0 50 DIAA CCOC(=O)c1cc(-c2ccccc2)nnc1Oc1ccccc1 1391003 DVTFDISPHBTAJG-UHFFFAOYSA-N 320.348 4.113 0 50 DIAA CCc1ccc(OCCCC(=O)Nc2ccccc2OC)cc1 1773426 SUYZOXAHJXQVQU-UHFFFAOYSA-N 313.397 4.055 0 50 DIAA CCCSCC(=O)N(Cc1ccc(C)s1)C1CCCC1 55344018 CTYYHFQURHMCEB-UHFFFAOYSA-N 311.516 4.471 0 50 DIAA COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C 71624710 LPPRPUJPNUYIKH-UHFFFAOYSA-N 314.410 4.092 0 50 DIAA CO[C@@H](Cn1ccnc1-c1ccc(C)s1)c1cccs1 71751202 FTQVJCKTMZMRTH-LBPRGKRZSA-N 304.440 4.369 0 50 DIAA C[C@H](NC(=O)OC(C)(C)C)c1ccccc1Br 77024139 RMNWPYMNQJCFTE-VIFPVBQESA-N 300.196 4.035 0 50 DIAA in-vitro Cc1cc(C(=O)N2CC[C@H]2c2ccccc2)c2cccc(C)c2n1 82121252 XXXAVXORJAKVKO-IBGZPJMESA-N 316.404 4.439 0 50 DIAA CN(Cc1cscn1)Cc1ccccc1OC1CCCC1 120204369 UOFQIOUOVAIHRW-UHFFFAOYSA-N 302.443 4.097 0 50 DIAA CCc1ccc([C@H]2CCCN(Cc3cccc(C(=O)O)c3)C2)cc1 263385462 CSDBHOPPDIKCMS-FQEVSTJZSA-N 323.436 4.327 0 50 DIAA C[C@@H]1N(O)C(c2ccccc2)=C(c2ccccc2)[N+](=O)C1(C)C 334157295 VSYBQWIUEJNUAN-AWEZNQCLSA-N 309.389 4.163 0 50 DIAA O=C(Nc1cccc(C2CC2)n1)N1CCC[C@@H]1c1ccc(O)cc1 931552561 ZAIGLSSBOZJWDK-QGZVFWFLSA-N 323.396 4.034 0 50 DIAA NC(=O)c1cccc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1 1875343778 UKKVLXALPPZTJL-UHFFFAOYSA-N 324.767 4.293 0 50 DIAA c1cc2oc(-c3ccc(-c4nc5cnccc5o4)cc3)nc2cn1 2325809646 UBICCSQZSYJFLF-UHFFFAOYSA-N 314.304 4.093 0 50 DIAA O=c1c2ccccc2c(-c2ccccc2)nn1-c1cccc(F)c1 2325821314 DXSADCNOHQMCSA-UHFFFAOYSA-N 316.335 4.192 0 50 DIAA O=C1c2ccccc2C(=O)N1c1ccc(Oc2ccccc2)cc1 240987 ATQNCYZXYKKCSS-UHFFFAOYSA-N 315.328 4.280 0 50 DIAA Cc1ccnc(NC(=O)/C=C/c2c(Cl)cccc2Cl)c1 376477 MVZZJSMIXBXTHV-AATRIKPKSA-N 307.180 4.349 0 50 DIAA CC(C)c1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1 475311 LKGMPAJTOWGTCH-UHFFFAOYSA-N 316.213 4.221 0 50 DIAA CCOC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 613718 KQRSTNBCVYQNJM-UHFFFAOYSA-N 318.760 4.161 0 50 DIAA Cc1ccc(-c2nnc(NC(=O)c3ccccc3C)s2)cc1C 618122 LKXZGIKQWKTKGV-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA C[C@@H]1CCC[C@@H](NC2CCN(CCc3ccccc3)CC2)[C@@H]1C 4022885 NOOVCEBGGLCWNR-DBXWQHBBSA-N 314.517 4.108 0 50 DIAA COc1ccc(OC)c2c(C)cc(N(C)Cc3ccccc3)nc12 4997381 ALLAJXKFBSVPCF-UHFFFAOYSA-N 322.408 4.197 0 50 DIAA CCOc1ccc2nc(NC(=O)NC3CCCCC3)sc2c1 8974888 QKSMMTXJKVNQMY-UHFFFAOYSA-N 319.430 4.149 0 50 DIAA CC(C)CC[C@H](c1ccccc1)N(C)C(=O)Cc1ccncc1 55326494 IEZRXRXLRXZOSP-LJQANCHMSA-N 310.441 4.260 0 50 DIAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1cnc(C)c(C)c1 97604160 KWXLLLVQDUXBCM-SFHVURJKSA-N 311.429 4.097 0 50 DIAA C[C@@H](NC(=O)c1ccccc1Br)[C@H]1C[C@H]2CC[C@H]1C2 101898362 IGMNBLIBHADVHT-OWTLIXCDSA-N 322.246 4.004 0 50 DIAA Cc1cc(C)c(C)c(OCc2csc([C@@H]3CCCO3)n2)c1 152835210 LRHYODVFTNWNNU-HNNXBMFYSA-N 303.427 4.499 0 50 DIAA Cc1cscc1C(=O)Nc1scnc1-c1ccccc1 176447049 HKODIWHLBUYGEH-UHFFFAOYSA-N 300.408 4.432 0 50 DIAA O=C(Nc1cccc2[nH]ccc12)N1CC2(CC2)c2ccccc21 225411943 CYSKYWJXJLKZDH-UHFFFAOYSA-N 303.365 4.252 0 50 DIAA O=C(CC[C@H]1CCOC1)N1CCCC[C@H]1c1cccc(Cl)c1 240321540 FAEICZMTTPJEJX-YOEHRIQHSA-N 321.848 4.210 0 50 DIAA C[C@@H](c1ccc(-c2ccc(C(N)=O)s2)cc1)N1CCCCC1 426722689 SYJRANQKYBUFBE-ZDUSSCGKSA-N 314.454 4.061 0 50 DIAA COc1cc(-c2cnc3cc(F)ccc3c2)cc(OC)c1OC 1239641682 RWSBASVFRONXDU-UHFFFAOYSA-N 313.328 4.067 0 50 DIAA CC[C@@H]1CCCC[C@@H]1CNC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1312784847 OYKGBDIRQMWWTH-BZZMCLGOSA-N 306.494 4.471 0 50 DIAA CC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C 52461 ATNGYKXVSASBJO-UHFFFAOYSA-N 307.397 4.205 0 50 DIAA CC(C)CNC(=O)c1cc(-c2ccccc2)nc2ccccc12 117125 BYNKCTPCZKKHIS-UHFFFAOYSA-N 304.393 4.288 0 50 DIAA O=C1c2ccccc2N[C@H](c2ccccc2)N1Cc1ccccc1 208391 ICEBPVYZLBWHKE-FQEVSTJZSA-N 314.388 4.453 0 50 DIAA O=C(Oc1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1 236040 KOAWERFKPZHNNY-UHFFFAOYSA-N 318.328 4.125 0 50 DIAA biogenic CCc1cc(C)cc(OC(=O)Nc2cc(OC)ccc2OC)c1 399699 HGCRIIATKZJITN-UHFFFAOYSA-N 315.369 4.186 0 50 DIAA Fc1ccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)cc1 559503 BTKZQEGTHZXVJD-UHFFFAOYSA-N 316.286 4.381 0 50 DIAA CCOc1ccc(NCc2ccc(Br)cc2)cc1 613252 OREYZPRZWNHQKL-UHFFFAOYSA-N 306.203 4.460 0 50 DIAA C[C@@H](Sc1ccccc1)C(=O)NCCSc1ccccc1 2982225 XZALSXQIEVJZLY-CQSZACIVSA-N 317.479 4.076 0 50 DIAA COc1cc(SC)ccc1C(=O)N[C@H](C)CCCC(C)C 2990838 HUVTWJOKQBGTGW-CYBMUJFWSA-N 309.475 4.362 0 50 DIAA CCOc1ccc(NC(=O)N2CCC[C@@H]2c2ccco2)cc1 15837798 OQHSSKXKAGZCPD-OAHLLOKOSA-N 300.358 4.047 0 50 DIAA c1ccc(C2CCC(N3CCN(C4CCCC4)CC3)CC2)cc1 19831720 XGHVBDJQANKKRB-UHFFFAOYSA-N 312.501 4.273 0 50 DIAA CO[C@@H](c1ccccc1)c1nc(-c2ccc(C)c(Cl)c2)no1 20653903 ZBFAZEQRMIXXJW-HNNXBMFYSA-N 314.772 4.434 0 50 DIAA CC(C)c1nnsc1CN1CCC[C@H]1c1ccc(F)cc1 72122325 IQPDTIVISJHZPI-AWEZNQCLSA-N 305.422 4.138 0 50 DIAA Cc1cc(C)c(C(=O)N2CCC[C@H](Nc3ccccc3)C2)cc1C 72140510 LRWAUYYLAMUAJT-IBGZPJMESA-N 322.452 4.329 0 50 DIAA CCc1cc(C(=O)N2CCCC[C@H]2c2cccc(F)c2)ccn1 77437970 VMOHZLGIVHBKFH-SFHVURJKSA-N 312.388 4.151 0 50 DIAA CCCC[C@@H](Nc1nccc(-c2ccccn2)n1)c1cccnc1 97527940 JIBMVAOWQFJUOZ-MRXNPFEDSA-N 319.412 4.277 0 50 DIAA Cc1noc(C2CC2)c1NC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248402487 VHZOTQFALGSGPK-SNUQEOBHSA-N 317.433 4.197 0 50 DIAA O=C(c1ccc(CN2CCCCC2)cc1)N1CCCCCCC1 790091469 VADUVINXQMEMBV-UHFFFAOYSA-N 314.473 4.079 0 50 DIAA CSCc1nnc2sc(-c3ccc(C(C)(C)C)cc3)nn12 1772491431 RAQJMPZATXUMGT-UHFFFAOYSA-N 318.471 4.013 0 50 DIAA c1cn(C[C@@H]2CCCN3CCCC[C@H]23)c(C2CCCCC2)n1 1857694609 FXMJMOGCYHRPSU-ZWKOTPCHSA-N 301.478 4.195 0 50 DIAA Fc1cncc(F)c1Sc1nnc(-c2ccccc2)s1 2325854872 ZSIZAILTJFQPIC-UHFFFAOYSA-N 307.350 4.030 0 50 DIAA CCc1ccccc1NC(=S)NC(=O)c1ccccc1Cl 63526 IQIDXQVMWSSGQA-UHFFFAOYSA-N 318.829 4.029 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)Oc1ccc(Br)cc1 131444 UEPNUYBCJBGUPV-XCVCLJGOSA-N 321.145 4.207 0 50 DIAA COc1ccc(-n2c(S)nc3ccccc3c2=S)cc1 227634 GQKGQHJVIGJFAV-UHFFFAOYSA-N 300.408 4.052 0 50 DIAA CCCc1cc(=O)oc2cc(C)cc(OCC(=O)C(C)(C)C)c12 409127 AKTUMLFKDPZXGJ-UHFFFAOYSA-N 316.397 4.048 0 50 DIAA COC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1Cl 434426 MQAAZXJFUCHYRP-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA Cc1nc2ccccc2c(=O)n1-c1ccc(-c2ccccc2)cc1 448592 NPMQVCODDMQMCL-UHFFFAOYSA-N 312.372 4.361 0 50 DIAA CCc1cc(=O)oc2c(C)c(OCc3ccccc3F)ccc12 452881 GDAGOSPGQQGYRC-UHFFFAOYSA-N 312.340 4.382 0 50 DIAA O=C(CSc1ncccn1)c1ccc2c(c1)Cc1ccccc1-2 468980 WAHLZLQQVAHSKK-UHFFFAOYSA-N 318.401 4.023 0 50 DIAA Cc1cc(=O)oc2c1ccc1oc(C(=O)O)c(-c3ccccc3)c12 4028748 VDTVNUSHZHOAOZ-UHFFFAOYSA-N 320.300 4.213 0 50 DIAA biogenic Cc1ccccc1NC(=S)Nc1cc(-c2ccccc2)n[nH]1 5818606 OGUMKDCQLZFPOX-UHFFFAOYSA-N 308.410 4.194 0 50 DIAA Cc1ccc(Cl)c(O[C@@H](C)c2nnc(S)n2C2CC2)c1 6922592 QMNQGBNHIHHKEG-VIFPVBQESA-N 309.822 4.004 0 50 DIAA CC(C)c1cccc(C(C)C)c1OCCCCN1CCOCC1 19720996 LGIMWWURRFBDCZ-UHFFFAOYSA-N 319.489 4.425 0 50 DIAA O=C(NCc1ccc2ncccc2c1)Nc1ccsc1Cl 193883171 UYCPSWFRBQSNBM-UHFFFAOYSA-N 317.801 4.271 0 50 DIAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C 257358422 UGIARLNNAPRCPF-GJYUYKCOSA-N 316.485 4.205 0 50 DIAA Cc1cc(Br)ccc1OC(=O)/C=C/c1ccccc1 45897 FHXPCNBQIWJPAK-JXMROGBWSA-N 317.182 4.376 0 50 DIAA O=C1OC(c2ccccc2)=N/C1=C/c1ccc(Cl)cc1Cl 96694 YUIUWELOZNYHNL-RIYZIHGNSA-N 318.159 4.338 0 50 DIAA CCOc1cc(CNc2ccc(F)c(Cl)c2)ccc1OC 280433 QPMCWGLKVUOHAA-UHFFFAOYSA-N 309.768 4.499 0 50 DIAA COc1ccc(Cl)cc1C(=O)Nc1cccc2ncccc12 615136 VGICLMUFXUCUBW-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA CSc1ccc(-c2nn(-c3ccc(C)cc3)cc2C=O)cc1 732188 PLZJJYANFJOHMY-UHFFFAOYSA-N 308.406 4.382 0 50 DIAA COC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 4651984 OEDZVBAYFPNSJA-UHFFFAOYSA-N 321.420 4.489 0 50 DIAA Cc1ccc(C(=O)Nc2ccccc2F)cc1Br 4810940 NYDYHODQZCVEDN-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA CCc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1 4841717 CKBWOIIHIKXMDM-UHFFFAOYSA-N 322.177 4.403 0 50 DIAA O=c1c(-c2ccccc2)c(C(F)(F)F)oc2cc(O)ccc12 5731498 IPYFSMBIYHJJOL-UHFFFAOYSA-N 306.239 4.184 0 50 DIAA biogenic Cc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1C 6715165 ZOODWMMOWHRFDB-UHFFFAOYSA-N 320.190 4.105 0 50 DIAA Cc1nc(C(=O)N2CCCC[C@H]2CCc2cccs2)cs1 77353440 XWJYKKOCZONRKN-ZDUSSCGKSA-N 320.483 4.141 0 50 DIAA Clc1nc(Cl)nc(-n2c3ccccc3c3ccccc32)n1 144033852 LGLSATMXYQYLKU-UHFFFAOYSA-N 315.163 4.276 0 50 DIAA CCN(CC)c1c(-c2ccccc2)c2ccc(C)cc2[nH]c1=O 170619404 PASMSMYLTDLDMA-UHFFFAOYSA-N 306.409 4.350 0 50 DIAA C[C@H](NC(=O)N1C[C@H](C)CC[C@H]1C)c1nc(C(C)(C)C)cs1 170644803 QNRVGNUFCRYPJL-UPJWGTAASA-N 323.506 4.332 0 50 DIAA C[C@H](CNC1CCN([C@@H](C)c2ccncc2)CC1)c1ccccc1 194525272 GQRGWLSLRWXXHQ-MSOLQXFVSA-N 323.484 4.000 0 50 DIAA c1c[nH]c([C@H]2CCCCN2c2nc(C3CCCCC3)ns2)n1 333756648 ZWDAPBABDZPSTN-CYBMUJFWSA-N 317.462 4.041 0 50 DIAA Cc1ccccc1[C@H]1C[C@H](C)N(c2ccnc3cnccc23)C1 2325703730 SQBFJLIQBZRLLA-HOTGVXAUSA-N 303.409 4.321 0 50 DIAA COc1cc(NC(=O)c2ccccc2Cl)c2ncccc2c1 67031 BAVKFZHBWCVKJX-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1 149874 QVGBTMGVXWMWLU-UHFFFAOYSA-N 309.793 4.351 0 50 DIAA O=C(Nc1ccc(Cl)cc1)OCn1cnc(Cl)c1Cl 161144 MQTXCVWPPGAXTJ-UHFFFAOYSA-N 320.563 4.050 0 50 DIAA COc1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1 392049 CIVSXNOTCMZTDX-UHFFFAOYSA-N 318.380 4.182 0 50 DIAA Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1Cl 399573 NAJZUPOKXMXWBW-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA Cc1ccccc1CSCCNC(=O)/C=C/c1ccccc1 2814677 LRUXJCAJMHXRFK-VAWYXSNFSA-N 311.450 4.058 0 50 DIAA CCCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2 4284547 HCROBYJGELKPTO-UHFFFAOYSA-N 312.456 4.336 0 50 DIAA C[C@@H](NC(=O)/C=C/c1cccs1)C12CC3CC(CC(C3)C1)C2 4652343 QBPNNMPWFZJZHQ-ZVZMTHRSSA-N 315.482 4.482 0 50 DIAA O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccccc2)c1 4955728 JMGJYCNTCKZBBV-UHFFFAOYSA-N 316.360 4.191 0 50 DIAA O=C(Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1Cl 6329397 FBGSFXXBOBXJID-UHFFFAOYSA-N 315.678 4.333 0 50 DIAA C[C@@H]1CN(Cc2ccccc2OC(F)F)Cc2ccccc2O1 12190534 WLQBDJDZIBOJDF-CYBMUJFWSA-N 319.351 4.071 0 50 DIAA c1csc(CNCc2cccnc2N2CCCCCCC2)c1 12387066 XHMATBPCVHGDHY-UHFFFAOYSA-N 315.486 4.203 0 50 DIAA C(=C/c1ccccc1)\CN1CCN(C[C@H]2CC23CCCCC3)CC1 19229393 RNBKELRELRUYJD-TYOLEZHBSA-N 324.512 4.288 0 50 DIAA C[C@H](c1ccccc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 100586309 YCHLCDGXVTXOQJ-WBMJQRKESA-N 313.784 4.023 0 50 DIAA Cc1noc(C2CC2)c1NC(=O)N1CCC=C(c2ccccc2)C1 252489472 JRQOXJUBCMNMRH-UHFFFAOYSA-N 323.396 4.182 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H]2CCCO[C@H]2C(C)(C)C)C1(C)C 252587049 VHXQRCXATDGOSM-YLFCFFPRSA-N 321.505 4.182 0 50 DIAA C[C@H]1N(O)C(c2ccccc2)=C(c2ccccc2)[N+](=O)C1(C)C 334157296 VSYBQWIUEJNUAN-CQSZACIVSA-N 309.389 4.163 0 50 DIAA Cc1ccc(C(=O)Nc2c[nH]nc2-c2ccccc2F)c(C)c1 468026893 QRQRDPFNLREXDO-UHFFFAOYSA-N 309.344 4.085 0 50 DIAA CCC[C@@H]1CCCCN1C(=O)COc1ccc(F)c(Cl)c1 622510063 VCTKCYUJGOWRNE-GFCCVEGCSA-N 313.800 4.039 0 50 DIAA C[C@@H]1[C@H](N[C@H]2CCc3cc(O)ccc3C2)C[C@H]1c1ccccc1 683723685 XJFRBXAURCMOPB-JFJAIVLJSA-N 307.437 4.031 0 50 DIAA C[C@](O)(CCNCc1ccc2c(c1)CCCC2)C1CCCCC1 2325841586 AOVYHECYAINQSH-NRFANRHFSA-N 315.501 4.376 0 50 DIAA COc1ccc(/C=C/C(=O)Oc2ccc(Cl)cc2C)cc1 122511 DLHUDCMVRMSPKS-BJMVGYQFSA-N 302.757 4.276 0 50 DIAA Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Br 2504702 JFWWJFXUVIYKTC-UHFFFAOYSA-N 308.019 4.069 0 50 DIAA in-vitro CCCCSC[C@H](COC(C)C)OC(=O)c1ccccc1 2978109 UXBNYTZFCQNNEL-INIZCTEOSA-N 310.459 4.170 0 50 DIAA COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C/c1[nH]c(C)cc1C 6717973 RFTSSZJZXOSICM-VXLYETTFSA-N 317.392 4.487 0 50 DIAA in-man CN(C)C[C@@H]1CCC[C@@H](c2ccccc2)[C@]1(O)c1ccccc1 96027446 DCTQANNLOUFMPQ-ACRUOGEOSA-N 309.453 4.020 0 50 DIAA C[Si](C)(C)C1(CS(=O)(=O)CC2([Si](C)(C)C)CC2)CC1 169829578 BOVDVIYEZFNYDR-UHFFFAOYSA-N 318.631 4.146 0 50 DIAA CC[C@H]1CCCCN1C(=O)[C@@H](C)Nc1ccc2[nH]c(C)cc2c1 170650939 DGNLMKKVTUNUOH-PBHICJAKSA-N 313.445 4.068 0 50 DIAA Cc1nc(S[C@H](C)OC(=O)OC(C)C)n(CC(C)C)c1C 170652041 ZVJGXUQATVKSLX-CYBMUJFWSA-N 314.451 4.156 0 50 DIAA COCCC[C@H](C)C(=O)N1CCC[C@@H]1c1ccc(Cl)cc1 182370683 DBCYQTXEKBTZRH-XJKSGUPXSA-N 309.837 4.066 0 50 DIAA O=C(O[C@@H]1CCc2cccnc21)c1cnc(-c2ccccc2)s1 189301950 LRSWXKKUCINCPT-CQSZACIVSA-N 322.389 4.049 0 50 DIAA CC[C@@H](Nc1ncnc2onc(C)c12)c1ccc(Cl)cc1 195507359 GNMLAFLNKUUGHL-GFCCVEGCSA-N 302.765 4.143 0 50 DIAA c1cncc(-c2cc(CN3CCCCC[C@@H]3c3ccco3)on2)c1 244899458 ZKFVNHZAXCDZFD-GOSISDBHSA-N 323.396 4.447 0 50 DIAA C[C@@H]1[C@H](N[C@@H]2CCc3cc(O)ccc3C2)C[C@H]1c1ccccc1 683723684 XJFRBXAURCMOPB-FEHMIHBQSA-N 307.437 4.031 0 50 DIAA O=C(/C=C/c1ccncc1)OCCCc1cccc2ccccc12 2325734112 KNTREMQYBPGDQA-ZHACJKMWSA-N 317.388 4.424 0 50 DIAA COC(=O)c1cccc(Nc2c3c(nc4ccccc24)CCC3)c1 122846 RSDGMKNPGATVBI-UHFFFAOYSA-N 318.376 4.254 0 50 DIAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1nccs1 454709 CVAPVRMPUGXYRH-UHFFFAOYSA-N 316.426 4.208 0 50 DIAA CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 572822 ICTXWWHSVCHISY-UHFFFAOYSA-N 314.360 4.063 0 50 DIAA COc1ccc(OC)c2c(C)cc(N3C[C@@H](C)C[C@H](C)C3)nc12 4997543 DNMAGEZQKGZFNA-STQMWFEESA-N 314.429 4.043 0 50 DIAA COc1cccc(-c2nnc(SCc3ccccc3C)o2)c1 7939583 MXESJUIVTWJHPV-UHFFFAOYSA-N 312.394 4.346 0 50 DIAA COCc1nn2c(-c3ccccc3)ccnc2c1-c1ccccc1 28187744 VNGKXNDPUAPOFO-UHFFFAOYSA-N 315.376 4.210 0 50 DIAA C[C@@]12CC3CC(C(=O)NCc4ccc(O)cc4)(C1)C[C@](C)(C3)C2 55568896 ADUDRTZOORYSKQ-LGMBCPCJSA-N 313.441 4.005 0 50 DIAA CCc1cnc(C)nc1N[C@@H](c1ccncc1)c1ccc(C)cc1 65397699 LKDIKILKGQCXEK-LJQANCHMSA-N 318.424 4.252 0 50 DIAA Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)n2)cc1 101837164 OOYHPPVVTBTTKJ-AEGPPILISA-N 312.438 4.493 0 50 DIAA CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1cncc(C)c1 119876015 IZAXGYBTULFFCR-DWTRPJMMSA-N 312.438 4.001 0 50 DIAA Cc1ccc(Cl)c(NCc2nc(C(C)C)no2)c1Cl 170616336 OFDSORQXXQOMHA-UHFFFAOYSA-N 300.189 4.420 0 50 DIAA CC[C@H](c1cccnc1)N(C)C(=O)c1ccc2oc(C)cc2c1 215302670 FTBHKKOWIXHZEC-QGZVFWFLSA-N 308.381 4.360 0 50 DIAA CC(C)N(C(=O)c1ccccc1-c1ccc(F)cn1)C(C)C 534651716 SVENIALXBPUGAS-UHFFFAOYSA-N 300.377 4.147 0 50 DIAA Cc1ccc2ncccc2c1-c1nccn1CCC1(O)CCCC1 1857688704 XOVKZQMZASCDJO-UHFFFAOYSA-N 321.424 4.102 0 50 DIAA O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1 125239 WRYFTNYOWKAAGV-UHFFFAOYSA-N 301.345 4.170 0 50 DIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCCC1=CCCCC1 433711 MESMGSXFCZLHGO-CQSZACIVSA-N 321.848 4.422 0 50 DIAA c1ccc(-c2nc(-n3nc4ccccc4n3)nc3ccccc23)cc1 553235 FUEKKKRYEHFNRK-UHFFFAOYSA-N 323.359 4.031 0 50 DIAA O=Cc1cn(-c2ccc(F)cc2F)nc1-c1ccc(Cl)cc1 732171 HIKPJYZAYCXWRH-UHFFFAOYSA-N 318.710 4.283 0 50 DIAA O=C(CCSc1ccccc1)Nc1nc2c(s1)CCCC2 4078569 MBTSMXJHGXMQRC-UHFFFAOYSA-N 318.467 4.143 0 50 DIAA O=C(O)[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1 6550505 KDHATOHQYYFMNE-HNNXBMFYSA-N 317.797 4.410 0 50 DIAA in-vitro CCn1c([C@H](C)Oc2cc(C)c(Cl)c(C)c2)n[nH]c1=S 6710964 HZZZPAHRNCNECH-JTQLQIEISA-N 311.838 4.371 0 50 DIAA O=C(c1ccco1)N1CCC[C@@H](CCc2c(F)cccc2F)C1 12442519 CREUFIFKCRZCOR-ZDUSSCGKSA-N 319.351 4.043 0 50 DIAA C[C@H]1CCC[C@H](N2CCN(Cc3ccccc3Cl)CC2)C1 19788359 AORKJOSATZXBRX-RDJZCZTQSA-N 306.881 4.036 0 50 DIAA CCCCn1c(=N)n(CCOc2cccc(C)c2)c2ccccc21 19954236 OLNORGIKGQJTKT-UHFFFAOYSA-N 323.440 4.110 0 50 DIAA Cc1ccc2c(C(=O)N(C)[C@H](C)c3ccccn3)cc(C)nc2c1 55061072 NLNDMDISGKQZTG-OAHLLOKOSA-N 319.408 4.080 0 50 DIAA Cc1ccc(-c2ccnc(N[C@H]3C[C@@H]3c3ccccc3)n2)c(C)n1 214980249 IPDVIWCEQJBFDH-MJGOQNOKSA-N 316.408 4.123 0 50 DIAA C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=CC(=O)[C@H]1C3 257770531 ZIWVZWGUPHJFMN-XXEDRWDRSA-N 314.425 4.139 0 50 DIAA biogenic,in-vitro Cc1cccc([C@H]2CCCN2C(=O)Nc2ccnn2C2CCC2)c1 934704970 NLVIEULMGBHCKO-QGZVFWFLSA-N 324.428 4.286 0 50 DIAA Clc1ccccc1-n1ccc(NCc2cccc3[nH]ncc23)n1 1308350046 VEVQNIWQSHWVTC-UHFFFAOYSA-N 323.787 4.014 0 50 DIAA N[C@@H]1CCC[C@H](Cn2ccnc2-c2cccc(Cl)c2Cl)C1 1857700175 BGCIWTVLTQQHRG-NWDGAFQWSA-N 324.255 4.374 0 50 DIAA Cc1cc(C)c(NC(=O)[C@H](C)Sc2ccccn2)c(C)c1 36257 GOBHPASRWREDCO-AWEZNQCLSA-N 300.427 4.126 0 50 DIAA Cc1ccc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)o1 55328 BQLGUIBJERZQNE-LFIBNONCSA-N 309.365 4.230 0 50 DIAA CCCCOc1ccc(C(=O)Nc2nc3ccccc3n2C)cc1 2910345 NUXZESAYZQYYPT-UHFFFAOYSA-N 323.396 4.005 0 50 DIAA O=C(O)[C@@H]1CC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1 6241778 LKYIHPPZXXNCHJ-AWEZNQCLSA-N 307.176 4.384 0 50 DIAA Cc1nc(Nc2ccccc2)sc1C(=O)Nc1ccccc1 7000307 DXWHAKXQQGVSSG-UHFFFAOYSA-N 309.394 4.447 0 50 DIAA C[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C)C2=C1[C@H]1CC[C@H]2C1 248004351 FTJRACLRIHXNNT-JLHDYFKBSA-N 316.466 4.231 0 50 DIAA CN(C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253596267 PGNZHBZWAAFCJR-OHFNBNKZSA-N 317.517 4.240 0 50 DIAA c1csc(-c2nc3n(n2)C2(CCCC2)Nc2ccccc2-3)c1 408525765 CIAVINZMPVJCMQ-UHFFFAOYSA-N 308.410 4.326 0 50 DIAA Cc1cc(NC(=O)NC2[C@@H]3CCCC[C@@H]23)ccc1-c1ccncc1 1875265777 NVPWFOQGTSJPBM-QZTJIDSGSA-N 321.424 4.367 0 50 DIAA O=c1cc(-c2ccccc2)oc2ccc(Br)cc12 58081 LPOZDKMXSPAATL-UHFFFAOYSA-N 301.139 4.223 0 50 DIAA biogenic,in-vivo O=C(Nc1cccc2ccccc12)c1cc2ccccc2oc1=O 130263 JHKGSKCTPVNCNJ-UHFFFAOYSA-N 315.328 4.199 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2ccc(Cl)cc2)c1C 144575 DOKNLEGGSYWNDG-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Clc1cc2c(cc1CSc1nc3ccccc3[nH]1)OCO2 182759 LHOOGFSHPOQYRS-UHFFFAOYSA-N 318.785 4.237 0 50 DIAA O=C(NCCc1ccccc1)Nc1cccc(Cl)c1Cl 396704 KZGSIEJTQQPXMJ-UHFFFAOYSA-N 309.196 4.358 0 50 DIAA COc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1 475385 AXNSNWACUZDKGJ-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA CCN(C(=O)c1ccc(F)cc1)C1C2CC3CC(C2)CC1C3 1057805 VYUNHIXKSYPKGM-UHFFFAOYSA-N 301.405 4.113 0 50 DIAA COc1ccc([C@@H](C)n2c(C)c3c(C)nnc(C)c3c2C)cc1 2339277 HCJFDHHBUCXINJ-CYBMUJFWSA-N 309.413 4.283 0 50 DIAA Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)c1 4160065 SPLMDWPSHGSRBJ-UHFFFAOYSA-N 315.372 4.478 0 50 DIAA O=Cc1cn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1 6340979 VDHDGOFTBZBPRW-UHFFFAOYSA-N 314.747 4.203 0 50 DIAA CC(C)c1cccc(C(C)C)c1NC(=S)NC[C@@H]1CCCO1 13841089 DQVLESYHBZCKHI-AWEZNQCLSA-N 320.502 4.399 0 50 DIAA COc1cc(NC(=O)OCc2ccccc2)c(OC)cc1Cl 16489246 CSHROIFEISCZOU-UHFFFAOYSA-N 321.760 4.106 0 50 DIAA COc1cccc(-c2ccnc3c(-c4ccccc4)cnn23)c1 71375931 CWDVNMOECUQVKX-UHFFFAOYSA-N 301.349 4.072 0 50 DIAA c1ccc2cc(-c3ccnc4nc(-c5ccncc5)nn34)ccc2c1 71376144 LQJFVTOETVNSBJ-UHFFFAOYSA-N 323.359 4.007 0 50 DIAA CC(C)(C)OC(=O)n1cc(Br)c2ccc(F)cc21 90635736 MAERWTKKEZHNEC-UHFFFAOYSA-N 314.154 4.326 0 50 DIAA in-vitro CC1(C)C[C@H](NCc2ccccc2OC2CCCC2)CCO1 160434440 UFBRTEUXCXIFHA-MRXNPFEDSA-N 303.446 4.055 0 50 DIAA CCCn1nc(C)c(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)c1C 252549312 RDOANPOTAAKDIS-SJORKVTESA-N 317.477 4.095 0 50 DIAA Cc1ccc(SC2CCN(C(=O)c3cc[nH]c3C)CC2)cc1 584885132 MUFRRVVIKPBPFJ-UHFFFAOYSA-N 314.454 4.028 0 50 DIAA Cc1ccc2ncccc2c1CNCCCn1ccnc1C(C)C 952967157 IUVWPJFPAXPRDN-UHFFFAOYSA-N 322.456 4.043 0 50 DIAA COc1cccc(-c2nccn2CC2C(C)(C)C2(C)C)c1OC 1857673986 VZWHFBRYHWRCOZ-UHFFFAOYSA-N 314.429 4.250 0 50 DIAA Cc1nc2ccnn2c(-c2ccc([C@@H](C)N3CCCC3)cc2)c1C 2356138884 RQESKSFGOXDOID-MRXNPFEDSA-N 320.440 4.170 0 50 DIAA CCOC(=O)c1c(C)n(C2CCCCC2)c2ccc(O)cc12 36667 CXEMQLWMAUFGHN-UHFFFAOYSA-N 301.386 4.337 0 50 DIAA biogenic,in-vitro Cc1cccn2cc(-c3cc4cc(Cl)ccc4oc3=O)nc12 244931 MODVGAVCFUZISS-UHFFFAOYSA-N 310.740 4.070 0 50 DIAA Cc1cc(Cl)ccc1OCc1nc(-c2ccccc2)no1 436089 SZNKAFGFVWNZDF-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA CC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(C)C 452556 DCARTTXHCJIQQL-UHFFFAOYSA-N 318.244 4.169 0 50 DIAA CCCCc1ccc(NC(=O)CSc2ccccc2N)cc1 2544561 QHEWLXQQMSJBCB-UHFFFAOYSA-N 314.454 4.342 0 50 DIAA CC(C)n1c([C@@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 2603066 GPWBCHQQMYVDEU-OAHLLOKOSA-N 319.408 4.138 0 50 DIAA COc1cccc(OC)c1OCCOc1cc(C)ccc1Cl 2987092 NUMXKVBJYRNBHQ-UHFFFAOYSA-N 322.788 4.123 0 50 DIAA CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1 4098719 LBQIJVLKGVZRIW-ZDUSSCGKSA-N 324.376 4.001 0 50 DIAA endogenous,in-man CCN(C(=O)c1cccc(NC(=O)C(C)(C)C)c1)c1ccccc1 12138679 PHXKMINDIQWGDB-UHFFFAOYSA-N 324.424 4.338 0 50 DIAA CC(C)(C)OC(=O)N1CCC2(CC1)CNc1ccc(Cl)cc12 51943314 YONFPBXPHBCLTK-UHFFFAOYSA-N 322.836 4.034 0 50 DIAA Cc1ccsc1-c1nccn1C[C@@H]1OCCc2ccccc21 71763398 WMOLUGJSIHXUJB-INIZCTEOSA-N 310.422 4.234 0 50 DIAA COc1ccc(-c2n[nH]cc2-c2nc3c(C)cccc3[nH]2)c(F)c1 72418492 HZXJJAIYWVVHCI-UHFFFAOYSA-N 322.343 4.076 0 50 DIAA Cc1nccn1CC[C@@H]1CCCCN1Cc1cc2ccccc2o1 77377584 QFLWSCNSHWETHD-SFHVURJKSA-N 323.440 4.383 0 50 DIAA Cc1ccc2c(C)c(C(=O)N3CCC[C@@H]3c3cc(C)no3)oc2c1 91425428 GXNMDFBATAYDMO-OAHLLOKOSA-N 324.380 4.323 0 50 DIAA Cc1cccc([C@H](NC(=O)Nc2cccc(C)c2C)C2CC2)n1 96165234 JPEWRCGJONQRBW-GOSISDBHSA-N 309.413 4.280 0 50 DIAA FC(F)(Cl)[C@@](F)(Cl)[C@@](F)(Cl)C(F)(F)Cl 100041910 IRHYACQPDDXBCB-XIXRPRMCSA-N 303.844 4.459 0 50 DIAA in-vitro Cc1cc(NC(=O)c2cccc3c(C)c(C)[nH]c23)ccc1C(=O)O 225461207 SKJXTCUWVCMKRN-UHFFFAOYSA-N 322.364 4.044 0 50 DIAA O=C1CCc2ccccc2CN1Cc1cc(C2CCCCC2)no1 2356139725 IYBYRYVPSGAJMY-UHFFFAOYSA-N 324.424 4.197 0 50 DIAA Cc1ccc(C)c(C(=O)Nc2ccc(Br)cc2F)c1 514777 DWDKSCKLTQYGTR-UHFFFAOYSA-N 322.177 4.457 0 50 DIAA CCOc1cccc(OCCCOc2ccc(C)cc2OC)c1 2985019 VYESCQVEEVQUHO-UHFFFAOYSA-N 316.397 4.250 0 50 DIAA CCC(=O)Nc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1 4828855 XSXLKKHHAOTRCH-UHFFFAOYSA-N 307.353 4.061 0 50 DIAA CC[C@@H](C)c1ccc(NC(=S)N2C[C@H](C)O[C@H](C)C2)cc1 4999023 SBAVNJRBLYVRCF-MCIONIFRSA-N 306.475 4.006 0 50 DIAA O=C(NC1CCCCCC1)c1ccc(CN2CCCCC2)cc1 10330771 RVKDLVLUKSDUKY-UHFFFAOYSA-N 314.473 4.125 0 50 DIAA Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1F 20395689 AZJUXSOEMKEKGW-UHFFFAOYSA-N 322.723 4.130 0 50 DIAA COc1ccc(CN2CCCC[C@H]2c2cccnc2)c(C)c1C 22022978 HJLKLNUZFDYSGB-IBGZPJMESA-N 310.441 4.434 0 50 DIAA CCOC(=O)[C@@H]1CCCc2sc(-c3ccc(Cl)cc3)nc21 22996849 YHKOYVYBIBAIRQ-GFCCVEGCSA-N 321.829 4.447 0 50 DIAA C[C@H](Cn1cnc(-c2ccccc2)c1C1CC1)Oc1cccnc1 65373335 BWJLEPACNJCEPC-OAHLLOKOSA-N 319.408 4.290 0 50 DIAA CC[C@H](c1ccncc1)n1ccnc1-c1ccnc2ccccc12 71404130 DDSLURLCASNINC-LJQANCHMSA-N 314.392 4.493 0 50 DIAA COc1cccc(F)c1COc1ccc(Br)cc1 86012982 YOHBWBSWCWTOHQ-UHFFFAOYSA-N 311.150 4.176 0 50 DIAA CC1=C(C)C[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2C1 100144963 IFNZFUWKUUPQTN-IAGOWNOFSA-N 305.377 4.076 0 50 DIAA COc1cc(F)cc(NCc2ncc(-c3ccc(C)cc3)o2)c1 128617277 NEGVBTLJTWFPAS-UHFFFAOYSA-N 312.344 4.410 0 50 DIAA CCO[C@H](C)c1ccc(-c2ccc(N3CCOCC3)cc2)cc1 1506419196 WOJMTTOGHBVIHC-MRXNPFEDSA-N 311.425 4.288 0 50 DIAA COc1ccc([C@@H](C)N(C)C(=O)c2ccc(C)n2C(F)F)cc1 1506431406 NUOUTMKPCFPKHW-GFCCVEGCSA-N 322.355 4.033 0 50 DIAA Cc1cc2cc[nH]c2cc1NC(=O)N1CCc2cccc(C)c21 1670787070 QFKIGXYJJSREQJ-UHFFFAOYSA-N 305.381 4.379 0 50 DIAA C[C@@H](NCCCc1ccc(Cl)s1)c1cccc2c1OCO2 2325870053 HTATWNWLFMFHBO-LLVKDONJSA-N 323.845 4.414 0 50 DIAA COC(=O)c1cccc(Nc2cc(C)nc3c(OC)cccc23)c1 107255 DNKXMXAFERLZGN-UHFFFAOYSA-N 322.364 4.082 0 50 DIAA O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccco1 121044 VHCFZJMFXDXAOX-UHFFFAOYSA-N 312.413 4.324 0 50 DIAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccnc1 138433 CGDKYDPBMZLPSG-UHFFFAOYSA-N 300.667 4.006 0 50 DIAA CCOC(=O)c1cnc2ccc(C)cc2c1NCc1ccccc1 141433 CPNMYVCZFSEIJB-UHFFFAOYSA-N 320.392 4.332 0 50 DIAA Cc1cc(Nc2ccccc2)nn1C(=O)c1ccc(Cl)cc1 432453 HBUWFKQJSGEXHX-UHFFFAOYSA-N 311.772 4.277 0 50 DIAA CCc1ccc(OCC(=O)Nc2cccc3nc(C)ccc23)cc1 4741160 KOJXBDQQVUIVAQ-UHFFFAOYSA-N 320.392 4.123 0 50 DIAA O=C(Nc1ccc(Br)cc1)[C@H]1[C@H]2CCCCC=C[C@@H]21 5101649 MUOAMSRGVNMLCR-SOUVJXGZSA-N 320.230 4.380 0 50 DIAA O=C1O/C(=C\c2ccc(Br)cc2)c2ccccc21 5604664 GBOCONZWDUTOQA-ZROIWOOFSA-N 301.139 4.118 0 50 DIAA Cc1ccc(Cl)c(O[C@H](C)c2nnc(S)n2C2CC2)c1 6922593 QMNQGBNHIHHKEG-SECBINFHSA-N 309.822 4.004 0 50 DIAA Cc1cccc(COc2ccc(Br)cc2C(=O)O)c1 11825075 HMECRHUNDYYPLS-UHFFFAOYSA-N 321.170 4.035 0 50 DIAA COc1ccc(OC)c2c(C)cc(NCCc3ccccc3)nc12 23634037 FNYVVJGYOBJFMN-UHFFFAOYSA-N 322.408 4.215 0 50 DIAA CC(=O)c1cccc(Nc2nc(NC3CC3)c3ccccc3n2)c1 41149591 KPDQDLHWPAUSGK-UHFFFAOYSA-N 318.380 4.150 0 50 DIAA O=C(O)[C@@H](C1CCCCC1)C(O)(c1ccccc1)c1ccccc1 71767403 SNDDIMGWBBKTDZ-LJQANCHMSA-N 324.420 4.204 0 50 DIAA CC(C)c1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1 72115824 HAXYININVCEBRK-OAHLLOKOSA-N 311.429 4.236 0 50 DIAA Cc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc1 100104985 XTQCCCGKPNLRNZ-KRWDZBQOSA-N 322.799 4.296 0 50 DIAA C[C@@H](Nc1cccc(C[S@@](C)=O)c1)c1ccc(F)c(F)c1 170592762 BJBGLRNQBFQGKR-WSVYEEACSA-N 309.381 4.016 0 50 DIAA CO[C@H](C)c1nsc(Oc2ccc(-c3ccccc3)nc2)n1 225750926 SWKBLWRRCHXKRD-LLVKDONJSA-N 313.382 4.100 0 50 DIAA CC(=O)c1c(Cl)cc(Br)cc1C(F)(F)F 263625171 XIUIHYNCJGVAOM-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cc1nc2nccc(-c3cc4c(cc3C)NC(C)(C)C[C@@H]4C)n2n1 618257125 RSXKRUIXYZZIFF-LBPRGKRZSA-N 321.428 4.106 0 50 DIAA Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C(F)(F)F 630575482 NCWPZMXCVAFYCH-UHFFFAOYSA-N 301.289 4.144 0 50 DIAA O[C@@H](c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1)C1CCC1 854203021 NBZDKGDJUZDWKJ-OAQYLSRUSA-N 318.420 4.432 0 50 DIAA Cc1ccc2c(C)cc(N[C@H](C)CCn3cccn3)nc2c1C 1529161472 KGSOUESTCLHVKC-OAHLLOKOSA-N 308.429 4.247 0 50 DIAA Cc1c(C(=O)N(C)c2ccc3ccccc3c2)sc2cncn12 2325854987 CDTZWKOFQDFXBF-UHFFFAOYSA-N 321.405 4.134 0 50 DIAA COc1cccc(C(C)(C)NCc2ccc3c(c2)C[C@@H](C)O3)c1 2325873373 FLLFABUNAMWMHU-CQSZACIVSA-N 311.425 4.044 0 50 DIAA Cc1cccc(-n2c(-c3cccs3)nc3ccccc3c2=O)c1 127405 LNCNYQYDXDTKGQ-UHFFFAOYSA-N 318.401 4.423 0 50 DIAA C[C@@H](NC(=O)CSCc1ccccc1Cl)c1ccccc1 567312 USCXVUIZCOBRAF-CYBMUJFWSA-N 319.857 4.451 0 50 DIAA O=C(CCc1ccc(-c2ccc(Cl)cc2)o1)N1CCCC1 4541847 AIPQSBIIQRAELO-UHFFFAOYSA-N 303.789 4.155 0 50 DIAA CC(C)c1ccc(-n2c(S)nnc2Cc2ccccc2)cc1 5945004 VKIRAWRXIXUIIU-UHFFFAOYSA-N 309.438 4.270 0 50 DIAA CC(=O)c1ccc(NC(=S)NCc2cccc(Cl)c2)cc1 13577413 SEELVVNUIUMZKA-UHFFFAOYSA-N 318.829 4.029 0 50 DIAA c1ccc([C@H](CCNC2CCSCC2)c2ccco2)cc1 65372042 XPEKOMLODONQJS-KRWDZBQOSA-N 301.455 4.287 0 50 DIAA C[C@@H](c1cccc(-c2cccc(-n3cnnc3)c2)c1)N1CCCC1 65498044 XZBKQMXAKZRDEM-INIZCTEOSA-N 318.424 4.091 0 50 DIAA Cc1cc(C)nc(NC(=O)N2CCCCC[C@@H]2c2ccco2)c1 126430394 OLBAAZJPEFFVDE-OAHLLOKOSA-N 313.401 4.441 0 50 DIAA Clc1cccc(Cl)c1-c1noc(CCc2ccco2)n1 171785553 ZDXPUEDDFDQNJF-UHFFFAOYSA-N 309.152 4.422 0 50 DIAA CCCC(=O)Nc1cccc(NC(=O)N(CCC)CCC)c1C 194007053 LYZFTEIAMQKPLY-UHFFFAOYSA-N 319.449 4.388 0 50 DIAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 248379709 NQUQIAYCNLKMTR-SBCDLMKJSA-N 316.441 4.265 0 50 DIAA biogenic CC(C)n1cc(CN(C)c2ccc(Oc3ccccc3)cc2)nn1 328593515 CZUNFRXEZMOCPD-UHFFFAOYSA-N 322.412 4.288 0 50 DIAA CCC(=O)c1cccc(-c2ccc([C@H](C)N3CCOCC3)cc2)c1 426383112 JFHOMXQMGWGVQE-INIZCTEOSA-N 323.436 4.340 0 50 DIAA CCCCN(Cc1sccc1C)C(=O)c1cc(Cl)c[nH]1 426581035 UDHQDWDYWDWBGJ-UHFFFAOYSA-N 310.850 4.481 0 50 DIAA c1ccc(-c2cncnc2Oc2cccc(-n3ccnc3)c2)cc1 432149964 ACJKDPVWKSCJOM-UHFFFAOYSA-N 314.348 4.122 0 50 DIAA Cc1cc(N2CCC[C@H]3C[C@@H]32)c2cc(OC(F)F)ccc2n1 1875328168 CGXJKEUTPNTRBI-NHYWBVRUSA-N 304.340 4.133 0 50 DIAA CC1=CC(C)(C)N([C@H](O)C(Cl)(Cl)Cl)c2ccccc21 55073 YMLNQLYJTIAVAD-GFCCVEGCSA-N 320.647 4.377 0 50 DIAA COc1ccc(CCNC(=O)Nc2cccc3ccccc23)cc1 472002 UDMLNIQJUGKMQQ-UHFFFAOYSA-N 320.392 4.213 0 50 DIAA CCOc1ccccc1NC(=O)N[C@H]1CCCc2ccccc21 611520 YQRRPWWRBOFEPG-INIZCTEOSA-N 310.397 4.284 0 50 DIAA O=C(C[C@@H](c1cccs1)[C@H]1CCCCC1=O)c1ccco1 1473372 LADJMFXETZURBR-CHWSQXEVSA-N 302.395 4.457 0 50 DIAA Cc1ccccc1OCCCCn1c([C@H](C)O)nc2ccccc21 1926794 WJFNESBMIWRPPF-INIZCTEOSA-N 324.424 4.257 0 50 DIAA CSc1ccc(/C=C/c2cc(C(F)(F)F)nc(O)n2)cc1 5034929 BDOJNUWRBGYBBQ-GORDUTHDSA-N 312.316 4.093 0 50 DIAA c1ccc(-c2ccc(Cc3nc(-c4cccnc4)no3)cc2)cc1 6729697 XBULJJWRPUAXCB-UHFFFAOYSA-N 313.360 4.389 0 50 DIAA c1cncc(CNCc2ccc3[nH]c4c(c3c2)CCCCC4)c1 12320308 LTRWZFBETNNJBW-UHFFFAOYSA-N 305.425 4.122 0 50 DIAA CC(C)n1ncc2c1N=C(O)C[C@@H]2c1ccc(F)cc1Cl 71279518 DGTVZPPFRDWTBA-LLVKDONJSA-N 307.756 4.380 0 50 DIAA CC(=O)c1ccc(N[C@H](c2cccc(C)c2)c2ccccn2)nc1 181242832 QWDSBQPFSKTADZ-HXUWFJFHSA-N 317.392 4.189 0 50 DIAA CC(C)c1csc2nc(-c3coc(C4CCC4)n3)nc(O)c12 630385555 PASOWCAXJXOSJM-UHFFFAOYSA-N 315.398 4.443 0 50 DIAA O=C(Nc1cnc2c(c1)CCC2)[C@]12CCCC[C@H]1CC(F)(F)C2 1875328852 OUXBYFFGTZXKLE-GUYCJALGSA-N 320.383 4.115 0 50 DIAA Cc1cc(C)n([C@H](C)Cc2nc(-c3ccccc3)nn2C(C)C)n1 1875335794 HNTUXHKTEIGUQT-MRXNPFEDSA-N 323.444 4.143 0 50 DIAA CC(=O)Oc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 49663 JEQAYNQHWJJKML-UHFFFAOYSA-N 324.163 4.171 0 50 DIAA Cc1cc(C)n(Cc2cc(C)c(Cn3nc(C)cc3C)cc2C)n1 233873 VDSSBNSBAQMOQC-UHFFFAOYSA-N 322.456 4.027 0 50 DIAA Cc1nn2c(N3CCCC3)cc(C(C)C)nc2c1-c1ccccc1 2225905 XVHBVZKMMKELKT-UHFFFAOYSA-N 320.440 4.428 0 50 DIAA CCCSc1nc2sc3c(c2c2nnc(C)n12)CCCC3 2867312 ZPBAQNWWTWTFMC-UHFFFAOYSA-N 318.471 4.028 0 50 DIAA COc1ccc([C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 5028112 FXCMJSJQHHHLPX-IVKJLDKCSA-N 313.441 4.089 0 50 DIAA CCc1cccc(C)c1NS(=O)(=O)Cc1ccccc1Cl 16579144 IFAGGVFXEGIYBG-UHFFFAOYSA-N 323.845 4.153 0 50 DIAA CCc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1 55542932 BHXNAJUBVIHMBF-UHFFFAOYSA-N 314.860 4.225 0 50 DIAA CC[C@@H](C)N(Cc1cc2ccc(F)cc2[nH]c1=O)C1CCCC1 67896427 MXZUYYGFCIPGMZ-CYBMUJFWSA-N 316.420 4.210 0 50 DIAA CSc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2 100701146 IREZZXZJCULSRP-INIZCTEOSA-N 320.421 4.056 0 50 DIAA COc1cc(CNc2ccc(Cl)c(NC(C)=O)c2)ccc1C 225581728 DWSNHIVTXBNIFL-UHFFFAOYSA-N 318.804 4.228 0 50 DIAA CC1=NO[C@H](CN[C@@H](C)[C@@H](C)c2ccc(CC(C)C)cc2)C1 1474648787 OOBGKNGFSYPYHW-GJYPPUQNSA-N 302.462 4.132 0 50 DIAA C[C@@H](NC(=O)[C@H](C)c1ccc(F)c(F)c1)c1cccc(F)c1 1875260508 NZOFZEOUAIIGHR-GHMZBOCLSA-N 307.315 4.085 0 50 DIAA COc1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1OC 116117 RUHHSDAFGRBWLS-CSKARUKUSA-N 317.772 4.009 0 50 DIAA COc1ccccc1OCC(=O)Nc1ccccc1C(C)(C)C 311606 LMHJJEROBWHOAL-UHFFFAOYSA-N 313.397 4.010 0 50 DIAA c1ccc(N[C@@H](c2ccccc2)n2nc3ccccc3n2)cc1 403222 RWFJFDMDAKSLIO-LJQANCHMSA-N 300.365 4.090 0 50 DIAA CCCc1cc(=O)oc2cc(OCc3ccc(OC)cc3)ccc12 457519 FKAKEVQCQGHKMV-UHFFFAOYSA-N 324.376 4.333 0 50 DIAA biogenic CCCCc1ccc(NC(=O)CN2CCCc3ccccc32)cc1 2541824 QWAZMEYXNTXKGV-UHFFFAOYSA-N 322.452 4.421 0 50 DIAA CCCOc1ccc(C(=O)Nc2cccc3ncccc23)cc1 4778414 HCKXLIWWYCFXMZ-UHFFFAOYSA-N 306.365 4.276 0 50 DIAA C[C@@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccccc1 10334663 SEKABFTVKLWQJL-QGZVFWFLSA-N 322.452 4.164 0 50 DIAA Cc1cc(NC(=O)C(C)(C)Oc2cc(C)c(Cl)c(C)c2)no1 16604641 FSZLRKAOOCAWTF-UHFFFAOYSA-N 322.792 4.049 0 50 DIAA FC(F)(F)[C@@H]1C[C@H](c2ccc(Cl)cc2)Nc2ccnn21 20616528 RHTKMLZRKWAMSH-MNOVXSKESA-N 301.699 4.197 0 50 DIAA O=C(NCc1ccccc1)N1CCC[C@H]1c1ccccc1Cl 36620923 NPZCJWBADVEANV-KRWDZBQOSA-N 314.816 4.387 0 50 DIAA Cc1cc(-c2cncc(N)c2)c2cc(C(F)(F)F)ccc2n1 97394192 RBSXBZQQTCWCMH-UHFFFAOYSA-N 303.287 4.206 0 50 DIAA Cc1ccc2nc(C3CC3)cc(C(=O)N(C)CCC3CC3)c2c1 156205425 PTLAWFOVXRIAGV-UHFFFAOYSA-N 308.425 4.293 0 50 DIAA CC(C)(C)Nc1ccc(-c2noc([C@H]3CCC(F)(F)C3)n2)nc1 346878946 MBVJGBRMJUZXHT-JTQLQIEISA-N 322.359 4.245 0 50 DIAA COCC1(CNC(=O)c2ccccc2-c2ccccc2C)CCC1 824346765 DQCRATBVGPTLES-UHFFFAOYSA-N 323.436 4.209 0 50 DIAA Clc1ccc2cc(OC[C@@H]3C[N@@]3CC3CC3)cnc2c1Cl 1875378985 LSMKQANLSFGVNA-FKIZINRSSA-N 323.223 4.015 0 50 DIAA O=C1Cc2cc(-c3cccc(C(F)(F)F)c3)cc3c2N1CCC3 2325776517 UHYZQRXOYJIOCS-UHFFFAOYSA-N 317.310 4.208 0 50 DIAA CC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 302637 FJRKXJNKZNFSAZ-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA CC(C)(C)c1ccc(CNC(=O)c2ccc3ccccc3n2)cc1 308846 XRAOAJTWUOCDEX-UHFFFAOYSA-N 318.420 4.462 0 50 DIAA CC(C)CN(CC(C)C)C(=O)[C@H](C)Oc1cccc(Cl)c1 475291 AWFUGAHRKMESEB-AWEZNQCLSA-N 311.853 4.248 0 50 DIAA Cc1cc(NCC(C)(C)CN(C)C)nc2cc(Cl)ccc12 23550168 POIUGBRJGHHLRJ-UHFFFAOYSA-N 305.853 4.196 0 50 DIAA O=C(NCc1ccc(F)cc1)N1CCC[C@H]1c1ccc(F)cc1 31031595 BCISPUKHSAIKKO-KRWDZBQOSA-N 316.351 4.012 0 50 DIAA CCCCn1nc(C)c2c1NC(=O)C[C@H]2c1cc(C)ccc1C 65407587 ATVGIKSTQJNQNI-INIZCTEOSA-N 311.429 4.083 0 50 DIAA CCc1nccn1Cc1nc(-c2cccc(Cl)c2)oc1C 67854925 UFMPTZLVKGMNTE-UHFFFAOYSA-N 301.777 4.111 0 50 DIAA Cc1c(-c2cccc([C@H](C)N3CCCC3)c2)cnn1C(F)F 426728128 BHVWYAQQQMXLIG-LBPRGKRZSA-N 305.372 4.410 0 50 DIAA O=c1cc(CSc2cccc(Cl)c2)c2ccc(O)cc2o1 726121077 PQCAXWPFGOMYDS-UHFFFAOYSA-N 318.781 4.444 0 50 DIAA CC(C)(C)C[C@H](NCc1cnccc1Cl)c1cccnc1 952868835 BDOZEGNPBYPRPZ-INIZCTEOSA-N 303.837 4.397 0 50 DIAA Cc1nc([C@H](C)N(C)C(=O)c2c[nH]c3ccccc23)c(C)s1 952980010 WZBIDXKXAHLNLF-JTQLQIEISA-N 313.426 4.074 0 50 DIAA Cc1ccc([C@@H](C)NC[C@@H](CO)Cc2ccccc2C)c(C)c1 2325841959 KZDSBDANOBXRSP-MOPGFXCFSA-N 311.469 4.114 0 50 DIAA O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1 388055 DWNAQMUDCDVSLT-UHFFFAOYSA-N 318.328 4.125 0 50 DIAA biogenic,in-vitro CC[C@@H](C)c1ccc(NC(=O)c2ccc(NC(C)=O)cc2)cc1 434461 MQZZHFJGRVNLHJ-CYBMUJFWSA-N 310.397 4.411 0 50 DIAA Cc1cc(C)cc(C(=O)Nc2ccc(Br)cc2F)c1 505714 PVOLAJUJJRNYBK-UHFFFAOYSA-N 322.177 4.457 0 50 DIAA COc1ccc(CC(=O)N[C@H](c2ccccc2)C2CCCC2)cc1 615443 MVKYOLZBOLVKTI-OAQYLSRUSA-N 323.436 4.285 0 50 DIAA COc1ccc(NC(=O)c2ccccc2SC)cc1Cl 1078336 BOGFKYQDWLFHAP-UHFFFAOYSA-N 307.802 4.323 0 50 DIAA CC(C)(C)SCCNC(=O)c1ccc(Cl)cc1Cl 2987868 ALDVWMPODRJFAT-UHFFFAOYSA-N 306.258 4.255 0 50 DIAA CCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 4054530 RYRGALDFZNYCNC-UHFFFAOYSA-N 311.259 4.069 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Cn1nc(C)c(C)c1C 8714355 NDGLAEHNIVDBRF-NSHDSACASA-N 319.836 4.045 0 50 DIAA CC[C@H](Oc1cc(C)ccc1Cl)C(=O)Nc1cccc(C)n1 13326601 PTIVZDZCSYUPGR-AWEZNQCLSA-N 318.804 4.148 0 50 DIAA Cc1cc(OCCCCN2C[C@H](C)O[C@H](C)C2)cc(C(C)C)c1 16247219 GTFXIXHZLGHJRL-HDICACEKSA-N 319.489 4.387 0 50 DIAA Cc1cccc(-c2ncc(CNCCSC(C)(C)C)cn2)c1 55271540 FDSLAHVMWSFTJA-UHFFFAOYSA-N 315.486 4.073 0 50 DIAA CC(C)c1ccc(N[C@H]2CCCN(Cc3nccs3)C2)cc1 64622474 AMOLDIYKOWQSSK-KRWDZBQOSA-N 315.486 4.343 0 50 DIAA CCc1nccn1Cc1nc(-c2ccc(SC)cc2)oc1C 67789028 JISDDMMTMMWWPV-UHFFFAOYSA-N 313.426 4.179 0 50 DIAA c1ccc(-c2cccc3[nH]ccc23)c(OCCn2ccnc2)c1 67983523 BOORNOZMZZTPTO-UHFFFAOYSA-N 303.365 4.110 0 50 DIAA CCN(C(=O)Nc1ccc(Cl)cc1)[C@H]1CCOC(C)(C)C1 96150963 NTICYWPSTBYFFE-AWEZNQCLSA-N 310.825 4.151 0 50 DIAA COc1ccc(-c2ccc(NC3CCCC3)nn2)c2cccnc12 97568926 ROKSDQHZFOIILN-UHFFFAOYSA-N 320.396 4.055 0 50 DIAA Cc1cc([C@@H]2CCCCN2Cc2cc(-c3ccccc3)no2)no1 215197097 YBPCYGRGMIQUDE-IBGZPJMESA-N 323.396 4.365 0 50 DIAA Cc1ccccc1[C@@H](C)CNC(=O)c1cc(-c2ccccc2)on1 227155297 ZVWPYWZEWOQXLI-HNNXBMFYSA-N 320.392 4.184 0 50 DIAA C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@@H]1CCC2=O 257346197 UVUJMCURBIDHPW-ZECOAPCHSA-N 306.421 4.115 0 50 DIAA COc1ccc(O)cc1-c1nccn1C[C@@H]1CC[C@H]2CCC[C@H]21 1857737095 XCYZSRIJNJLSOK-IJEWVQPXSA-N 312.413 4.091 0 50 DIAA CC(C)(C(=O)N1CCCc2occc2C1)c1sccc1Cl 2325825385 OEESEENCUNAKAW-UHFFFAOYSA-N 323.845 4.247 0 50 DIAA CCC1CCC([C@](C)(O)CNCc2ccc3c(c2)CCC3)CC1 2325842121 OSMZCSGXFYTVKE-VYHPPPRESA-N 315.501 4.232 0 50 DIAA Cc1ccccc1C[C@@H](CO)CN[C@H](C)c1cccc(C)c1C 2325842228 RSPDTACWDCUYQY-RTBURBONSA-N 311.469 4.114 0 50 DIAA CCN1c2cc(N)ccc2-c2ccc(N)cc2[C@@H]1c1ccccc1 57306 XYJODUBPWNZLML-NRFANRHFSA-N 315.420 4.447 0 50 DIAA biogenic,in-vitro C[C@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(Cl)c2)C1 130345 IURAJASMCSTTBV-VIFPVBQESA-N 320.845 4.361 0 50 DIAA Cc1cc(OCCn2cc(C=O)c3ccccc32)ccc1Cl 335372 XTPUDOQCDZVZSN-UHFFFAOYSA-N 313.784 4.495 0 50 DIAA CC(C)(C)c1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1 342890 PWXOXUZZOQNLIC-ATVHPVEESA-N 323.367 4.468 0 50 DIAA Brc1cc2c(cc1C1SCCCS1)OCO2 400529 ADJWQNNVELNXKP-UHFFFAOYSA-N 319.245 4.047 0 50 DIAA Brc1cccc(-c2nnc(Nc3ccccc3)o2)c1 406854 NACTWSVTLCHXRI-UHFFFAOYSA-N 316.158 4.243 0 50 DIAA Cc1cc(C)n(C(=O)COc2ccc(Oc3ccccc3)cc2)n1 845370 YGSJQYGNTFRLFR-UHFFFAOYSA-N 322.364 4.011 0 50 DIAA CCc1ccc(OCC(=O)Nc2ccc(Cl)cc2C)cc1 858513 QOOHGZIALDJDHI-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA Cc1ccc(OCc2ccccc2C(=O)Nc2ccccn2)cc1 1059837 XCLIJDSNMGHDBP-UHFFFAOYSA-N 318.376 4.221 0 50 DIAA COc1cccc(NC(=O)c2ccc(-c3ccccc3F)o2)c1 1062731 MKVVCWUZFUYQSJ-UHFFFAOYSA-N 311.312 4.347 0 50 DIAA COc1ccc2c(c1)CC1=C2CC[C@]2(C)C1=CC[C@@H]2OC(C)=O 1233514 PMVGRTXYGHOLDX-VQTJNVASSA-N 310.393 4.067 0 50 DIAA CC(C)(C)c1c2c(nn1-c1ccccc1)-c1ccccc1C2=O 2543430 VZJRZEZTGFAVIH-UHFFFAOYSA-N 302.377 4.381 0 50 DIAA CN(C)Cc1ccccc1C(O)(c1ccccc1)c1ccccc1 4006117 YYAQPHUOVOIUGK-UHFFFAOYSA-N 317.432 4.032 0 50 DIAA COc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1OC 4254417 HBTWAOHVLLQGCB-UHFFFAOYSA-N 311.164 4.242 0 50 DIAA O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCCC1 4294173 QBGNBCNFOZTKHI-UHFFFAOYSA-N 304.777 4.263 0 50 DIAA CC[C@H](C)NC(=O)Nc1ccc(Br)cc1Cl 6726105 JWLVUMDTLQKCBN-ZETCQYMHSA-N 305.603 4.023 0 50 DIAA Fc1ccc(Oc2ncccc2CNC2CCCC2)c(F)c1 12304134 BEJVHJKNDSAJNN-UHFFFAOYSA-N 304.340 4.184 0 50 DIAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 101365123 AZQAIRJYCUWZPD-WAPOTWQKSA-N 300.442 4.302 0 50 DIAA CSCc1nnc(S[C@H]2CCCCc3ccccc32)o1 170650886 XNRWMOZDBLSWMG-ZDUSSCGKSA-N 306.456 4.492 0 50 DIAA CC[C@@H](NC(=O)Nc1ccc2cc[nH]c2c1)c1nc(C)cs1 194303776 ZCUCWBBVPRFKST-CYBMUJFWSA-N 314.414 4.206 0 50 DIAA C[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1ccc(C(F)(F)F)cc1 247011948 UCEBJRYNJBAOGW-BSLXNSKLSA-N 313.363 4.170 0 50 DIAA C[C@H]1C[C@@H](NC(=O)NCCc2cccc(Cl)c2)CC[C@H]1C 1676863559 DSENLRGLHZNVPR-WWGRRREGSA-N 308.853 4.006 0 50 DIAA Cc1nscc1CNc1ccc(-c2cn3c(n2)CCCC3)cc1 1875284863 RFRJHZSSUJSHCT-UHFFFAOYSA-N 324.453 4.263 0 50 DIAA Cc1[nH]nc2ncc(NCc3cc(Cl)cc4ccoc34)cc12 1875309646 HFLLPRVUYPIAGY-UHFFFAOYSA-N 312.760 4.278 0 50 DIAA CCc1ccc([C@H](O)CN[C@@H](C)c2ccc3cnccc3c2)cc1 1875338885 PGSAVRLZBSJVCI-YCRPNKLZSA-N 320.436 4.181 0 50 DIAA Cc1ccc(-c2cc(N)n3nc(-c4ccc(C)cc4)cc3n2)cc1 33230 VGKDHOOUDAAVOG-UHFFFAOYSA-N 314.392 4.262 0 50 DIAA aggregator CCOC(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 149997 OBBNUDPHYODWAB-UHFFFAOYSA-N 324.332 4.304 0 50 DIAA Cc1ccc(-c2cc(NC(=O)c3ccc(Cl)cc3)[nH]n2)cc1 280237 ZPJJGSAUFQLKKQ-UHFFFAOYSA-N 311.772 4.291 0 50 DIAA O=C(Nc1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccccc1 409451 YACIYJIPBQGVRP-LSDHHAIUSA-N 316.198 4.191 0 50 DIAA C[C@H](SCc1ccccc1)C(=O)NCc1ccc(Cl)cc1 454383 HMSJJYGKTFPOKM-ZDUSSCGKSA-N 319.857 4.278 0 50 DIAA O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@H]1CCCO1 1471451 ZGGMTRIEGMPAEC-MRXNPFEDSA-N 324.405 4.081 0 50 DIAA COc1ccc(C=O)cc1OCc1ccc(Cl)c(Cl)c1 6145930 LKQDWFDVVOZBJX-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA CCn1ncc2c(C(F)(F)F)cc(-c3ccccc3OC)nc21 20615843 ANDIIBXDRZXGSI-UHFFFAOYSA-N 321.302 4.146 0 50 DIAA CCN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1C[C@H]1c1ccccc1 67867293 IKZOXXDZSXIBDY-ZWKOTPCHSA-N 313.828 4.492 0 50 DIAA Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1cccc2ccccc12 106874635 IULCEJWMRHLEAM-UHFFFAOYSA-N 317.392 4.275 0 50 DIAA COc1ccc(C(=O)c2ccc(C)cc2)c2c(OC)cccc12 202227623 WEUKCFVPQBAJTB-UHFFFAOYSA-N 306.361 4.396 0 50 DIAA CC(C)c1cc(C(=O)N2CC[C@@H](c3ccccc3)C[C@@H]2C)no1 252493108 MZJFTWXPPSHRAJ-GOEBONIOSA-N 312.413 4.206 0 50 DIAA CC(C)c1n[nH]c(CN2CCCC[C@@H]2c2cc3ccccc3[nH]2)n1 330297542 GYFBRUAHZDNQKK-QGZVFWFLSA-N 323.444 4.137 0 50 DIAA CN(Cc1ccccc1)c1nn2cc(-c3ccccc3)nc2s1 906612320 INCJUEZRMSVGBC-UHFFFAOYSA-N 320.421 4.094 0 50 DIAA CC(C)n1cc(NC(=O)C[C@H](c2ccccc2)c2ccco2)cn1 1529125084 IIWYVVVUWFZIEC-QGZVFWFLSA-N 323.396 4.218 0 50 DIAA Fc1ccc(-c2nccn2CC[C@@H]2CCCOC2)c(Cl)c1 1857713830 PJLPJDTWDKBJEZ-LBPRGKRZSA-N 308.784 4.159 0 50 DIAA O=Cc1nc(-c2ccccc2Cl)c2cc(Cl)ccc2n1 163592 VUUITUUENPOMIU-UHFFFAOYSA-N 303.148 4.416 0 50 DIAA in-vitro CCN(Cc1ccccc1)C(=O)c1ccccc1Br 211631 MVWVZUCHIJDJTI-UHFFFAOYSA-N 318.214 4.111 0 50 DIAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1 359399 RZJAAEQQDVOZOJ-UHFFFAOYSA-N 318.804 4.050 0 50 DIAA COc1ccc(-c2csc(NC(=O)c3cccs3)n2)cc1 377168 VSSNLXWOTUAMNX-UHFFFAOYSA-N 316.407 4.133 0 50 DIAA Cc1ccc(SCC(=O)N2N=CC[C@H]2c2ccccc2)cc1 544461 XKOSPQCGTDSZJZ-KRWDZBQOSA-N 310.422 4.047 0 50 DIAA CCC(C)(C)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 620746 LDZYOFBCCSLLOK-SECBINFHSA-N 304.217 4.066 0 50 DIAA FC(F)(F)c1cc(CC2CCNCC2)cc(C(F)(F)F)c1 2513154 BWDDICGBUOKWOR-UHFFFAOYSA-N 311.269 4.266 0 50 DIAA O=C(Oc1ccc(Cl)c2cccnc12)N1CCCCCC1 3903792 DAQAOBSFLSGZHC-UHFFFAOYSA-N 304.777 4.263 0 50 DIAA CN(C)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1 5156739 ZVHDIEAIZFBELZ-UHFFFAOYSA-N 304.353 4.186 0 50 DIAA Cc1cc(NC(C)C)n2nc(-c3cccc(Cl)c3)c(C)c2n1 40216747 YTDFMKHNXMWBQI-UHFFFAOYSA-N 314.820 4.487 0 50 DIAA Cc1ccc2c(N)c(C(=O)c3ccc(Cl)s3)sc2n1 44903018 SHHSFDOBTLZBIX-UHFFFAOYSA-N 308.815 4.133 0 50 DIAA O=C(c1cccc(F)c1F)N1CCCC[C@@H]1c1ccc(F)cc1 77437623 XGHYYJHKCSRDAO-MRXNPFEDSA-N 319.326 4.471 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@H](C=O)c1ccccc1-2 139914696 PFKPDBHNJOLBNP-QGZVFWFLSA-N 309.365 4.345 0 50 DIAA Cc1cc(F)cc(NC2CCC3(CC2)C(=O)Nc2ccccc23)c1 182754103 NKXASIWUXGFFCX-UHFFFAOYSA-N 324.399 4.379 0 50 DIAA CCCC(=O)Nc1cnn(-c2cccc(Cl)c2)c1C(C)C 252507686 WRNLRCKBNVFVDU-UHFFFAOYSA-N 305.809 4.388 0 50 DIAA Cc1cc(OC(F)F)ccc1NC(=O)N1C[C@H]2CC=CC[C@H]2C1 426689808 CMUCUBDWEIBKLL-BETUJISGSA-N 322.355 4.026 0 50 DIAA CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C[C@]3(CC[C@@H]12)C[C@H]4C(=O)O 1772820107 DFXNQVOKZMHGJK-POLNXRMTSA-N 318.457 4.299 0 50 DIAA COc1ccc(CCCC(=O)N[C@@H]2CCCC[C@H]2C)cc1C 304383 IDADHKJDWBLCBE-RHSMWYFYSA-N 303.446 4.021 0 50 DIAA O=C(CSc1ccccn1)Nc1ccc(Cl)cc1Cl 313608 BIQIKKDRQGLNMR-UHFFFAOYSA-N 313.209 4.119 0 50 DIAA CCc1ccc(OC(=O)c2ccc(F)cc2)c(Br)c1 2837013 UIMFPVXNBGEPEA-UHFFFAOYSA-N 323.161 4.370 0 50 DIAA c1ccc(-c2cc(SCc3nc4ccccc4[nH]3)ncn2)cc1 11906271 ZCMGQGOKNVRXFJ-UHFFFAOYSA-N 318.405 4.312 0 50 DIAA COC(=O)c1cc(-c2cc(F)cc(F)c2)cc(C(F)(F)F)c1 97756981 YEBDCTJTIKUYPR-UHFFFAOYSA-N 316.225 4.437 0 50 DIAA CC(C)(C)SCCN1CCC[C@@H]1c1ccc2c(c1)OCO2 225785676 HFURRXUZBPWUKJ-CQSZACIVSA-N 307.459 4.084 0 50 DIAA O=c1[nH]c2c(s1)[C@H](c1cccs1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 238899377 GCAODHPIRMXSSB-QATXWYEKSA-N 321.492 4.150 0 50 DIAA O[C@]1(c2ccccc2)CCN(Cc2ccccc2)[C@@H]2CCCC[C@H]21 247812707 BIWOHGQOCMGKSL-VSKRKVRLSA-N 321.464 4.339 0 50 DIAA CC(F)(F)CCNc1nc(-c2ccccn2)nc2sccc12 858556774 BPJBUNGGNJNPIM-UHFFFAOYSA-N 320.368 4.211 0 50 DIAA CC1=NO[C@H](CN[C@@H](C)[C@H](C)c2ccc(CC(C)C)cc2)C1 1474648785 OOBGKNGFSYPYHW-BXWFABGCSA-N 302.462 4.132 0 50 DIAA Oc1nc2ccccc2n1CCCSc1ccc2c(c1)CCC2 1656183626 PCAPCUAIHNVTMR-UHFFFAOYSA-N 324.449 4.413 0 50 DIAA COc1ccncc1COC(=O)/C=C/c1cccc2ccccc12 2325726060 GKHHPUKRLAZEFG-MDZDMXLPSA-N 319.360 4.000 0 50 DIAA O=C(/C=C/c1cccc(F)c1)O[C@@H]1CCC[C@H]1c1cccnc1 2325742995 LWBKQECSJITZOZ-GBXWSJCFSA-N 311.356 4.113 0 50 DIAA CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 29641 UQMSSODGOZFIFG-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA COc1cc(OC)cc(C(=O)Oc2ccc3ccccc3c2)c1 366344 OJUIQRPEHNZSSB-UHFFFAOYSA-N 308.333 4.076 0 50 DIAA CC[C@H](C(=O)Nc1nc2c(s1)CCCC2)c1ccccc1 380298 VWUCRERNUCNNDU-ZDUSSCGKSA-N 300.427 4.154 0 50 DIAA CCc1ccc2c(c1)CCCN2C(=O)c1ccc2ccccc2n1 1456859 UNLZCAPGXLBAOF-UHFFFAOYSA-N 316.404 4.390 0 50 DIAA Cc1ccc(Nc2ccc3cc(S(=O)(=O)O)ccc3c2)cc1 2168595 VTRBOZNMGVDGHY-UHFFFAOYSA-N 313.378 4.139 0 50 DIAA CCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2F)cc1 2854965 HLIGENOIWYFPPT-UHFFFAOYSA-N 314.360 4.207 0 50 DIAA CCCCC1CCC(C(=O)Nc2nnc(SC)s2)CC1 2866580 RZQGQYABDIVTAZ-UHFFFAOYSA-N 313.492 4.195 0 50 DIAA C[C@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1ccccc1 10334658 SEKABFTVKLWQJL-KRWDZBQOSA-N 322.452 4.164 0 50 DIAA OC[C@]1(Cc2ccccc2)CCCN(CCCC2CCCC2)C1 15064753 TWQKJYMAXYDLPU-NRFANRHFSA-N 315.501 4.274 0 50 DIAA CC(C)SCc1nc(C2CC2)nn1-c1ccc(F)c(F)c1 96150161 BBSJSLJUHXBSKZ-UHFFFAOYSA-N 309.385 4.065 0 50 DIAA Cc1cc(Cl)c(NC(=O)NCC[C@@H]2CC2(F)F)cc1Cl 621447105 ONLIVKZDTFTCBF-MRVPVSSYSA-N 323.170 4.469 0 50 DIAA COc1ccc([C@@H]2CCCN2c2ncnc3ccccc23)cc1F 664364561 AIMGBZLINNUKJO-KRWDZBQOSA-N 323.371 4.119 0 50 DIAA c1ccc([C@@H](CC2CCC2)N[C@@H]2COCc3ncccc32)cc1 888101082 YQDUKRNXPURFRL-UYAOXDASSA-N 308.425 4.174 0 50 DIAA Cc1cccc(CN[C@@H](c2cccnc2)c2ccc(C)c(C)c2)n1 952983073 ZNHPRUIDKLTLTQ-OAQYLSRUSA-N 317.436 4.281 0 50 DIAA Fc1ccccc1Oc1ccc(-c2nc(C(F)F)no2)cn1 2325853175 GLDGHBFREWKZIE-UHFFFAOYSA-N 307.231 4.001 0 50 DIAA O=C(NCC1CC(C2CCC2)C1)NC[C@H]1CCCC2(CC2)C1 2325879678 CWXQXKZKSYQAEN-UQPPLGOBSA-N 304.478 4.082 0 50 DIAA Cc1nc(-c2ccccc2OCc2ccc3c(n2)NCC3)cs1 2356139362 WSWBBBOQSXSLRR-UHFFFAOYSA-N 323.421 4.061 0 50 DIAA CC(C)c1cc(I)cc(C(C)C)c1O 8678 JMJHJCFWTNRPEI-UHFFFAOYSA-N 304.171 4.244 0 50 DIAA in-vivo Cc1ccccc1-n1c(-c2cccs2)nc2ccccc2c1=O 106338 WWXQQRNIONNVIS-UHFFFAOYSA-N 318.401 4.423 0 50 DIAA C[C@H]1CCCC[C@@H]1Nc1ncnc2ccc(Br)cc12 140127 ZFIWOVALGLWODT-GWCFXTLKSA-N 320.234 4.383 0 50 DIAA O=C(c1oc2ccccc2c1N1CCCCC1)N1CCCCC1 271782 UAYWHBNBEKJEDV-UHFFFAOYSA-N 312.413 4.049 0 50 DIAA CCOC(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1 407960 UYHPXVYJMXWWQM-UHFFFAOYSA-N 319.360 4.269 0 50 DIAA CC(C)CN(CC(C)C)C(=O)c1cccc(Br)c1 2748367 GOJMHTWQQSHMMX-UHFFFAOYSA-N 312.251 4.203 0 50 DIAA CCCCc1nc(-c2ccc(-c3ccc(C)cc3)nc2OC)no1 2853918 MQKBZOFBJPJOOH-UHFFFAOYSA-N 323.396 4.458 0 50 DIAA Cc1c[nH]c(CN2CCc3c([nH]c4ccccc34)[C@H]2C(C)(C)C)n1 12303346 PIMARXCXLBNQMX-IBGZPJMESA-N 322.456 4.345 0 50 DIAA O=C(O)c1cc(-c2cccs2)nn1-c1ccc(F)c(Cl)c1 25762572 XPPPEWVIXWJJBK-UHFFFAOYSA-N 322.748 4.092 0 50 DIAA CNCC[C@@H](Oc1cccc(C(F)(F)F)c1)c1ccccc1 44699688 OWRFQEWHKCKNEN-MRXNPFEDSA-N 309.331 4.435 0 50 DIAA in-vitro CCc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1 67320715 HIININNEBBLGMN-UHFFFAOYSA-N 300.365 4.021 0 50 DIAA CC(C)c1nc(CN(C)C(=O)c2sccc2Cl)cs1 67850297 ZYKHATVIBGSPRM-UHFFFAOYSA-N 314.863 4.254 0 50 DIAA FC(F)(F)Cc1cc(Br)cc(Br)c1 95147688 NPLOOFANXFUISM-UHFFFAOYSA-N 317.930 4.316 0 50 DIAA CC[C@H](C)OC(=O)[C@H](c1ccccc1Cl)N1CCCCC1 96026438 PKAKWGOWJXXOHO-BBRMVZONSA-N 309.837 4.209 0 50 DIAA CCN(CC)CCn1nc2cc(C)sc3c(C)ccc1c23 96027792 PBSGTHLZMQCHOU-UHFFFAOYSA-N 301.459 4.210 0 50 DIAA CCn1c(C)cc2cc(NC(=O)N3CCC(F)(F)CC3)ccc21 96138440 YNSUNKJYWASOMQ-UHFFFAOYSA-N 321.371 4.233 0 50 DIAA CC(C)c1nc2cc(C(=O)N[C@H]3C[C@@H]3c3ccccc3)ccc2o1 206724522 XDTVFSXGARRXOO-CVEARBPZSA-N 320.392 4.237 0 50 DIAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccccc1Br 245264670 DSLGRQCCJXUQJF-UHIISALHSA-N 310.235 4.004 0 50 DIAA C[C@@H]1[C@@H](NC(=O)CSC/C=C/c2ccccc2)CCC[C@H]1C 252452595 QNPBJQMDZKYAIY-CBUONAHUSA-N 317.498 4.374 0 50 DIAA Cc1ccccc1-c1nc(-c2nc([C@H]3CCCO3)no2)cs1 274186810 QBAJBFYBVHHAMG-CYBMUJFWSA-N 313.382 4.020 0 50 DIAA CC(NC(=O)c1cccc(-c2cscn2)c1)(C1CC1)C1CC1 620028074 YMXQFXZOCUAHQJ-UHFFFAOYSA-N 312.438 4.119 0 50 DIAA COc1ccc(Cl)cc1[C@@H](C)NCc1cc(C(F)F)on1 1615057076 PIOZKQYJXPFFJT-MRVPVSSYSA-N 316.735 4.125 0 50 DIAA Cc1ccc2c(c1)CCN2C(=O)Nc1cc2[nH]ccc2cc1C 1670246766 MJYGGKONDLVNDW-UHFFFAOYSA-N 305.381 4.379 0 50 DIAA O=C(NC1(c2ccccc2)CCCC1)c1ccc2c(c1)CCCO2 1875332100 LTNKWIVETUCYHT-UHFFFAOYSA-N 321.420 4.211 0 50 DIAA C[C@H](SCCCn1ccnc1)c1ncc(-c2ccccc2)o1 2325760021 KUBZDWPUAATWPV-AWEZNQCLSA-N 313.426 4.423 0 50 DIAA Cc1cc(C)c(NC(=O)c2cncc(Br)c2)c(C)c1 121202 RGWIZMPBHQKTJM-UHFFFAOYSA-N 319.202 4.022 0 50 DIAA CC(=O)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 149135 BWVYKMXPOAUHEK-UHFFFAOYSA-N 309.148 4.415 0 50 DIAA CCOc1cc(C=O)ccc1OCc1ccc(F)cc1Cl 2558333 UDQMSQKCINBGRF-UHFFFAOYSA-N 308.736 4.269 0 50 DIAA COc1cc(C=O)ccc1OCCCOc1cccc(Cl)c1 2994828 VFAXTASPYYDPRT-UHFFFAOYSA-N 320.772 4.009 0 50 DIAA C(=C/c1nn2c(Cc3ccccc3)nnc2s1)\c1cccs1 4538920 FVAXDRCPEWICMN-CMDGGOBGSA-N 324.434 4.009 0 50 DIAA CCSc1ccccc1C(=O)Nc1ccccc1NC(C)=O 6729926 DKVDIDNYPDFDOI-UHFFFAOYSA-N 314.410 4.009 0 50 DIAA CCc1cccc(C)c1NC(=O)c1ccc(CN2CCCC2)cc1 10327144 IGDYXHFKHDPDQO-UHFFFAOYSA-N 322.452 4.406 0 50 DIAA Cc1ccc(CC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 17446954 AIJYOQGJMHEZCS-UHFFFAOYSA-N 316.404 4.162 0 50 DIAA CCC[C@H](NC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1 19111843 JKOBJPHDWDQIBR-IBGZPJMESA-N 319.408 4.144 0 50 DIAA C[C@@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1 77028467 WWNQMGYJYMXOEU-SECBINFHSA-N 300.196 4.035 0 50 DIAA in-vitro Cc1cc(NC(=O)c2cc[nH]c2C)ccc1Oc1ccncc1 192591421 VWMMVNZGHNWDJK-UHFFFAOYSA-N 307.353 4.071 0 50 DIAA CC(C)(C)n1ccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1 220545292 CRLIRPMAHKAUQN-QGZVFWFLSA-N 310.441 4.263 0 50 DIAA Cc1ccccc1[C@H](C(C)C)N(C)C(=O)/C=C/c1cncs1 225648237 DKCMIMUWNZXFII-BBVFFXRHSA-N 314.454 4.320 0 50 DIAA CC(=O)N[C@@H](C)c1ccc(-c2cc(F)cc3cccnc23)cc1 1506400636 XAOZWBFKHVKPFJ-LBPRGKRZSA-N 308.356 4.238 0 50 DIAA O=C1CCc2ccc(NCc3c(Cl)cncc3Cl)cc21 2325854821 WTSHYDOIXMDNPO-UHFFFAOYSA-N 307.180 4.129 0 50 DIAA C[C@@H]1CC[C@H]2CN=C(N[C@H](C)c3ccc(C(C)(C)C)cc3)N2C1 2325863385 HVSWTHSOWRDFQL-RKVPGOIHSA-N 313.489 4.105 0 50 DIAA CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(OC)cc12 54897 KLPJDTQEUFEICQ-UHFFFAOYSA-N 323.392 4.433 0 50 DIAA biogenic,in-vitro Cc1ccc(NC(=O)COc2cc(Cl)ccc2Cl)cc1 130359 OUCVISQVCMCMRP-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA CN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(C=O)ccc1O2 225511 VTYYJHDETHHNEN-FQEVSTJZSA-N 305.377 4.029 0 50 DIAA Cc1ccc(-c2noc(-c3ccccc3Br)n2)cc1 430485 IJJVPMHKKLHRRK-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA COc1ccc(NC(=O)CSCc2cccc(Cl)c2)cc1 2964846 CKSLBUDNDXKPCH-UHFFFAOYSA-N 321.829 4.221 0 50 DIAA COCc1cccc(/C=C\c2c(C)nc(C)c(CO)c2C)c1C 4531841 ZUJHTUDKSQHWKW-KTKRTIGZSA-N 311.425 4.124 0 50 DIAA Cc1cc2occ(CC(=O)Nc3cccnc3)c2c(C)c1Cl 4857230 HNBQYEZKGANVFN-UHFFFAOYSA-N 314.772 4.279 0 50 DIAA O=C1O[C@@](OC2CCCCC2)(c2ccccc2)c2ccccc21 6667467 MXPZQOASVNHSMY-FQEVSTJZSA-N 308.377 4.407 0 50 DIAA Cc1cc2n(n1)[C@@H](c1c[nH]c3ccccc13)Nc1ccccc1-2 13132432 ASBMTIXDUWPLHG-IBGZPJMESA-N 300.365 4.312 0 50 DIAA CCOc1ccc(NC(=O)c2ccccc2F)c2cccnc12 15840845 IZFIXGGRXXHXOA-UHFFFAOYSA-N 310.328 4.025 0 50 DIAA Cc1cccc(-c2ncc(CN(C)[C@H](C)c3cccnc3)cn2)c1 55568951 OBFUMLZCOXKRPQ-MRXNPFEDSA-N 318.424 4.040 0 50 DIAA Cc1ccc(O)c(Nc2nc(C(F)(F)F)nc3ccccc23)c1 72240711 MFQPWUNZDNWVQG-UHFFFAOYSA-N 319.286 4.406 0 50 DIAA CCn1ccnc1[C@@H]1CCCN(Cc2ccc(Cl)c(F)c2)C1 91780118 MHMHSBOTITZJJA-CQSZACIVSA-N 321.827 4.075 0 50 DIAA Cc1ncc(/C=C/C(=O)Nc2ccccc2-c2ccncc2)s1 112247176 KVOBKVVLBAZPRS-VOTSOKGWSA-N 321.405 4.165 0 50 DIAA CCCCNc1c(C(=O)OCC)c(Cl)nc2ccccc12 169437163 SHOIJPWMNCAKEB-UHFFFAOYSA-N 306.793 4.277 0 50 DIAA CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@H]3CC[C@@H]12 257346336 YMRXPTYHXAWRHM-YEPMRCTPSA-N 320.517 4.387 0 50 DIAA CC(C)(C)c1cnc(NC(=O)c2ccccc2OC2CC2)s1 499181734 QFTDEFTWWWLYDM-UHFFFAOYSA-N 316.426 4.234 0 50 DIAA O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1ccc(-c2ccccc2)cc1 2356156969 YQECIPUHHYINEQ-AERCQKQUSA-N 307.437 4.231 0 50 DIAA COc1cccc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)c1 169461 BWVMZRIJTWAOIF-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA O=C(Nc1ccccc1Cl)c1ccccc1Br 301498 ZRLFGSINEXMBBP-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O 2522581 XJQPQKLURWNAAH-UHFFFAOYSA-N 307.434 4.014 0 50 DIAA endogenous,in-man Cc1cccc(Cn2nc(C)c(NC(=O)c3ccccc3)c2C)c1 4840660 KLJVQXHNXIGRMR-UHFFFAOYSA-N 319.408 4.109 0 50 DIAA CC(C)(C)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 8743329 QMLMRVCBHRTPFT-UHFFFAOYSA-N 310.810 4.133 0 50 DIAA CC(=O)N(C)c1ccc(NC(=O)c2csc3ccccc23)cc1 12379320 FBSUVZPCTHCLQI-UHFFFAOYSA-N 324.405 4.136 0 50 DIAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C2CCC2)C1 12713666 FLHXVEUWLLPBAM-CYBMUJFWSA-N 311.347 4.153 0 50 DIAA CSc1ccccc1NC(=S)NCc1ccc(C)cc1 13812610 DOXUIGQODNDLEI-UHFFFAOYSA-N 302.468 4.204 0 50 DIAA CC(C)c1cn[nH]c1[C@@H]1CCCN(Cc2cccc(F)c2F)C1 23128744 ZAHSKLVLDOWCHM-CQSZACIVSA-N 319.399 4.191 0 50 DIAA Clc1ccc(Br)c(OC[C@@H]2CCCCO2)c1 65337415 WGTJEZOCAJITEH-JTQLQIEISA-N 305.599 4.050 0 50 DIAA in-vitro CCCCN1C(=O)C2=C(CCCC2)[C@@H]1N[C@@H]1CCC[C@H](C)[C@H]1C 252444370 LXUSKGIXOLRPLI-OSGQAZFXSA-N 318.505 4.240 0 50 DIAA COc1ccc(-c2nc(-c3ccsc3)nn2C2CCC2)cc1 1875324011 YKUJNGUIDICAPT-UHFFFAOYSA-N 311.410 4.407 0 50 DIAA CCc1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1 103048 XZPVFOMCNMUUGJ-UHFFFAOYSA-N 300.361 4.101 0 50 DIAA C[C@H](Oc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 1218453 FMOVXTUKWUSUDT-JTQLQIEISA-N 310.180 4.399 0 50 DIAA CCOC(Cn1c(Cc2ccccc2)nc2ccccc21)OCC 1470670 STBOFNRMWNRLFH-UHFFFAOYSA-N 324.424 4.026 0 50 DIAA COc1ccc(-c2ccc(OCCCCCCO)cc2)cc1 2556834 DZAPEPIBAAMUIJ-UHFFFAOYSA-N 300.398 4.294 0 50 DIAA in-vitro S=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1 2783119 BUTALMKTXQCALT-UHFFFAOYSA-N 301.198 4.073 0 50 DIAA COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 5914883 JGKCSVMLYKPIIV-UHFFFAOYSA-N 303.770 4.403 0 50 DIAA COc1ccccc1CN(C)C(=O)Nc1cccc(Cl)c1 18172874 OLZZCADEMMABLG-UHFFFAOYSA-N 304.777 4.013 0 50 DIAA Cc1ccc2oc(C)c(C(=O)c3ccc(Cl)cc3)c(=O)c2c1 19809216 ZDYUMHVNEYTPGT-UHFFFAOYSA-N 312.752 4.294 0 50 DIAA O=C(c1ccccc1F)N1CCC[C@@H]1c1ccccc1Cl 36620653 BKDCFVQDEJOKOA-MRXNPFEDSA-N 303.764 4.456 0 50 DIAA CS[C@H](C)CCN(Cc1ccccc1)Cc1nccs1 55167405 RHKZOGUVADTDKG-CQSZACIVSA-N 306.500 4.287 0 50 DIAA COCc1nn2c(-c3cccs3)ccnc2c1-c1ccccc1 72117709 FDQCLQJSZQFOQB-UHFFFAOYSA-N 321.405 4.271 0 50 DIAA CCOC1CC(CC(=O)N(CC)C23CC4CC(CC(C4)C2)C3)C1 170608796 PDBQHOGLVJGBLG-UHFFFAOYSA-N 319.489 4.009 0 50 DIAA c1cc(Nc2ccnc(C3CC3)n2)cc(N2CCCCCC2)c1 170637164 WHSIFSOOPZSKAD-UHFFFAOYSA-N 308.429 4.478 0 50 DIAA Fc1c(C(F)F)ccc(Br)c1Br 263623029 CYVIQOQZCWKSGP-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(C)cc1 328597474 HRILPQAVOKQQTA-GOSISDBHSA-N 312.800 4.346 0 50 DIAA O=C(O)CCC[C@@H]1CCCCN1Cc1cc2ccccc2o1 1615546850 CLPBQTSGFDCVQJ-HNNXBMFYSA-N 301.386 4.042 0 50 DIAA COc1ccc(-c2csc(-c3cccc(F)c3)n2)cc1O 1875341633 AKOUKPCMZJZFEZ-UHFFFAOYSA-N 301.342 4.330 0 50 DIAA CCc1cc2c(SCC(=O)c3ccccc3)ncnc2s1 72463 QDCKKCAPONFACL-UHFFFAOYSA-N 314.435 4.229 0 50 DIAA CCOc1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1 136091 DNUFCRQFYSMRRQ-DHZHZOJOSA-N 324.405 4.347 0 50 DIAA Nc1c(Cl)cc(Br)c(Cl)c1Br 163435 YFDOOBMHAJTEEL-UHFFFAOYSA-N 319.811 4.101 0 50 DIAA in-vitro CC(=O)CSc1cccc2c(SCC(C)=O)cccc12 191697 GRBSXCHPFSCGMQ-UHFFFAOYSA-N 304.436 4.202 0 50 DIAA COc1ccc(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)c(C)c1 374555 AWZQXYQFOSWMGP-CVEARBPZSA-N 315.800 4.399 0 50 DIAA Cc1nc(CSc2ncnc3sc4c(c23)CCC4)cs1 387219 RCRBJHXJBKWOQE-UHFFFAOYSA-N 319.480 4.237 0 50 DIAA CC[C@H](C)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1 435816 UMSQAOHJSUKKHD-AWEZNQCLSA-N 303.427 4.142 0 50 DIAA Cc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1F 1069074 OIFDDMIBGOWJCM-UHFFFAOYSA-N 310.328 4.350 0 50 DIAA CCc1cc2c(Nc3ccc4c(c3)OCO4)nc(C)nc2s1 4413334 UCBYROKANLKJCX-UHFFFAOYSA-N 313.382 4.034 0 50 DIAA Cc1c([C@@H](C)NC2CCCC2)cnn1-c1ccc(F)cc1F 12706907 QAFXXYZHGKLIMR-LLVKDONJSA-N 305.372 4.052 0 50 DIAA Cc1cnc(-c2ccc([C@@H](C)N3CCOCC3)cc2)c(Cl)c1 65373019 SEIPOAPUFNLROQ-CQSZACIVSA-N 316.832 4.104 0 50 DIAA Cc1ccc(-n2nc(C3CC3)nc2-c2c(C)noc2C)c(C)c1 65508557 IYJAMSNYRBSDJW-UHFFFAOYSA-N 308.385 4.033 0 50 DIAA CC(C)(C)c1ccccc1NC(=O)N(C[C@H]1CCOC1)C1CC1 123344311 ROVSSKVPPFMJJB-CQSZACIVSA-N 316.445 4.017 0 50 DIAA O=C(c1ccc(SC2CC2)cc1)N1CC=C(c2ccccc2)C1 341597331 DWUAPPLOPWBPPE-UHFFFAOYSA-N 321.445 4.481 0 50 DIAA CC[C@H](c1cccnc1)N(C)C(=O)c1scc2c1CCCC2 952971507 KCFQKXNCWZQLPM-MRXNPFEDSA-N 314.454 4.245 0 50 DIAA Cc1nc(N2CCCC2)nc(-c2cc(F)cc3cccnc23)c1C 1506407756 JWWLFOYLXUZICX-UHFFFAOYSA-N 322.387 4.048 0 50 DIAA CO[C@H](C)c1ccc(-c2c(C(C)(C)C)nc3ncccn23)cc1 1506421126 WTGYDLZGEWBKBL-CYBMUJFWSA-N 309.413 4.401 0 50 DIAA Cc1nccn1-c1ncccc1CN[C@H](c1ccccc1)C(C)C 1615057299 RPEXBWPHOREDAW-IBGZPJMESA-N 320.440 4.063 0 50 DIAA c1ccc(Cc2ncoc2-c2cccn2Cc2cccnc2)cc1 2356161222 LDOGHTLWYXZESD-UHFFFAOYSA-N 315.376 4.177 0 50 DIAA O=C(NC(=O)c1ccc2ccccc2c1)Nc1ccccc1Cl 272848 ZJBHICZRBDFUTF-UHFFFAOYSA-N 324.767 4.455 0 50 DIAA Cc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1C 358128 NDLFRIIXKBRXDL-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA CC[C@@H](NC(=O)c1c(Cl)cnn1C)c1ccc(C(C)C)cc1 374517 RTLFXMXCVWPPEF-OAHLLOKOSA-N 319.836 4.078 0 50 DIAA S=C(Nc1ccccc1)Nc1nsc(-c2ccccc2)n1 400578 ZCWIUNSNTFZNAQ-UHFFFAOYSA-N 312.423 4.014 0 50 DIAA CSc1ccc(-c2nn(-c3ccc(C)cc3)cc2CO)cc1 2541927 DKPFBFMPFSENPA-UHFFFAOYSA-N 310.422 4.062 0 50 DIAA Cc1ccccc1CNC(=O)CSCc1ccccc1Cl 4724106 HPYUHMPRTIRBDA-UHFFFAOYSA-N 319.857 4.198 0 50 DIAA CC(C)(C)c1ccc(C(=O)Nc2cccc3nsnc23)cc1 5102642 KMWPAOLOAJPLPU-UHFFFAOYSA-N 311.410 4.241 0 50 DIAA CC[C@H](C)c1ccc(NC(=S)N2C[C@H](C)O[C@@H](C)C2)cc1 16345521 SBAVNJRBLYVRCF-IHRRRGAJSA-N 306.475 4.006 0 50 DIAA Cc1cccnc1C(=O)N(Cc1ccccc1Cl)C(C)C 55384637 SZRDTAHONYKEOY-UHFFFAOYSA-N 302.805 4.094 0 50 DIAA CCCc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)no1 77490016 LZHOHVBUBKQKGK-QGZVFWFLSA-N 316.376 4.134 0 50 DIAA O=C(c1ccsc1)N1N=C(c2ccco2)C[C@H]1c1ccccc1 170615305 JHFWQBATDXMNMF-INIZCTEOSA-N 322.389 4.333 0 50 DIAA Cc1cnc([C@H](C)NCCn2ccc3cc(Cl)ccc32)s1 253418883 CBRYUDRGUZEWIM-LBPRGKRZSA-N 319.861 4.410 0 50 DIAA Cc1nc(C)c(-c2csc(C[C@@H](C)n3cc(Cl)cn3)n2)o1 268712138 DLVQXQLGGNRIBF-MRVPVSSYSA-N 322.821 4.069 0 50 DIAA COc1cccc(C(=O)N(C)[C@@H](c2ccc(F)cc2)C(C)C)c1 328594495 OPRLGRXTNWFDFD-GOSISDBHSA-N 315.388 4.304 0 50 DIAA O=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(F)c1 35615 YKHCFJZIPIFBJC-UHFFFAOYSA-N 306.749 4.341 0 50 DIAA COc1ccc(CNc2ccc3[nH]ncc3c2)c2ccccc12 280135 DOJZNDOAHWFZFC-UHFFFAOYSA-N 303.365 4.337 0 50 DIAA O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCCCC1 335117 CKJZPGIRKRBJNL-UHFFFAOYSA-N 322.619 4.038 0 50 DIAA CSc1ccccc1NC(=O)c1cc(-c2ccccc2)on1 614608 SFHBHYJUXLVZKG-UHFFFAOYSA-N 310.378 4.316 0 50 DIAA CC(=O)O[C@@H](C)Cc1cc2ccc1CCc1ccc(cc1)CC2 3136802 SQJCWKMSKGDPQT-HNNXBMFYSA-N 308.421 4.065 0 50 DIAA CC(=O)Nc1ccc2c(c1)oc1ccc(Br)cc12 4798538 OBQQVNBPCJZCMS-UHFFFAOYSA-N 304.143 4.307 0 50 DIAA S=C(NCC1(c2ccccc2)CCCC1)Nc1ccccc1 4812005 BFPJQVIFJLYTAC-UHFFFAOYSA-N 310.466 4.485 0 50 DIAA CCOc1cccc(C(=O)Nc2cccc3nc(C)ccc23)c1 4868726 ZTQOIWGNNWGTBA-UHFFFAOYSA-N 306.365 4.194 0 50 DIAA O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc(F)cc2)no1 6872448 ALAGLNWXTQUCRR-UHFFFAOYSA-N 318.254 4.011 0 50 DIAA CC[C@H]1CCCCN1C(=O)Nc1ccccc1Br 13745947 GSKYUTGFWBIGNL-NSHDSACASA-N 311.223 4.246 0 50 DIAA CN(Cc1cc(C2CC2)on1)Cc1ccc([C@H]2CCCO2)s1 97813897 ODRZLRVUDUBFLU-OAHLLOKOSA-N 318.442 4.097 0 50 DIAA CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ccc(F)cc23)CC1 140358244 CRHBMHBZJJVTMX-UHFFFAOYSA-N 316.376 4.331 0 50 DIAA CC[C@H](OC1CCCC1)C(=O)N1CCC[C@]2(CC=CCC2)C1 170626800 XXZDGZIGFCUFPB-PKOBYXMFSA-N 305.462 4.073 0 50 DIAA Cc1cc(CN[C@@H]2c3ccccc3CC23CCOCC3)cs1 296177523 XOSSFASFTKQIHR-GOSISDBHSA-N 313.466 4.240 0 50 DIAA C[C@@H]1CCCCCN1C(=O)Cc1cccc(Cl)c1Cl 622372980 APVPHESIBLEYKP-LLVKDONJSA-N 300.229 4.327 0 50 DIAA C[C@@H]1CC[C@@H](NC(=O)NC2CCC(C3CCC3)CC2)[C@H](C)C1 1311992412 XHJKHRMJNUTHMK-MBZIKMLFSA-N 306.494 4.469 0 50 DIAA Cc1ccc(-c2ccc(OCc3ccc(C(=O)O)cc3)cc2)cn1 1875353711 DCODRWFSFCSVFP-UHFFFAOYSA-N 319.360 4.334 0 50 DIAA CC1(C)CN(C(=O)c2ccc(C3CC3)s2)c2ccccc2O1 2325744896 UTLHJBVKNXVAKV-UHFFFAOYSA-N 313.422 4.443 0 50 DIAA Cc1ccc([C@@H](C)NC[C@H](CO)Cc2ccccc2C)c(C)c1 2325841962 KZDSBDANOBXRSP-RTBURBONSA-N 311.469 4.114 0 50 DIAA CCN(CC)C(=O)c1c(-c2ccccc2)oc2ccc(O)cc12 95531 JPOMYZLMLHXXPX-UHFFFAOYSA-N 309.365 4.287 0 50 DIAA biogenic O=C(Nc1ccc2c(c1)OCCO2)c1cc(Cl)cc(Cl)c1 1054920 KXANPMDIBCLIBR-UHFFFAOYSA-N 324.163 4.017 0 50 DIAA CCOc1ccccc1OCCOc1ccccc1OC(C)C 2991012 NCKZVQLIUXCUQF-UHFFFAOYSA-N 316.397 4.330 0 50 DIAA c1ccc(COc2ccc(OCCCN3CCCC3)cc2)cc1 3003178 YCEKXMFGYKWKGW-UHFFFAOYSA-N 311.425 4.130 0 50 DIAA Cc1cc(C)c(NC(=O)[C@H]2CCCN2C2CCCCC2)c(C)c1 4012129 AHWVRPGVKAZVCR-GOSISDBHSA-N 314.473 4.347 0 50 DIAA C=Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(F)cc3)C2)cc1 11840127 WSUUBVXTRBPASR-LJQANCHMSA-N 324.399 4.185 0 50 DIAA Cc1c([C@H](C)NCC2CC2)cnn1-c1cccc2ccccc12 12058106 WPFZBCGQLLRFSZ-AWEZNQCLSA-N 305.425 4.395 0 50 DIAA O=S(=O)(c1ccccc1)N1CCCCC[C@@H]1c1cccs1 15866717 LAAVELCDGLZORH-OAHLLOKOSA-N 321.467 4.054 0 50 DIAA O=C(Nc1ccc(Br)c(Cl)c1)C1CCCC1 17030868 OCNRRTFNSBSYQV-UHFFFAOYSA-N 302.599 4.231 0 50 DIAA COc1ccc2ccccc2c1CNCCc1ccccc1F 19691160 NWMVLEWRZWNUBH-UHFFFAOYSA-N 309.384 4.320 0 50 DIAA COc1cccc(F)c1-c1nc2c(cnn2C2CCCCC2)[nH]1 20455604 DNWQNZKNICITMH-UHFFFAOYSA-N 314.364 4.079 0 50 DIAA CC[C@@H]1CCCCCN1C(=O)NC[C@H]1CCCO[C@@H]1C(C)(C)C 170635699 ANPREKXQZULBIR-ZACQAIPSSA-N 324.509 4.192 0 50 DIAA c1ccc(COC2CCN(Cc3cc4ccccc4o3)CC2)nc1 215063698 FBFRJEIDFJXBFE-UHFFFAOYSA-N 322.408 4.009 0 50 DIAA CC(C)c1nc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)cs1 252550679 SXHPDTBWEXKWKM-ZFWWWQNUSA-N 306.475 4.451 0 50 DIAA CCC(=O)CCCN(Cc1ccco1)Cc1ccc(C)s1 253426910 BXRDDCMETGIKGX-UHFFFAOYSA-N 305.443 4.411 0 50 DIAA O=C1Nc2cc(Cl)ccc2/C1=C\c1cc(C(F)(F)F)ccn1 263639666 CNARNKKZZVBQFU-KPKJPENVSA-N 324.689 4.247 0 50 DIAA C[C@@H](N[C@H](C)c1ccnc(O)c1)c1ccc(-c2ccncc2)cc1 340446048 IMVDQGWWZFGUMY-HUUCEWRRSA-N 319.408 4.261 0 50 DIAA CCC[C@@H](Nc1cc(-c2ccccn2)nc(C)n1)c1ccccn1 1875255360 IZGKLTWBPCSVNG-QGZVFWFLSA-N 319.412 4.195 0 50 DIAA CCN(CC)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 27606 XCTKVHNXJIFHEP-MOPGFXCFSA-N 308.425 4.275 0 50 DIAA O=C(CSc1nc2ccccc2s1)Nc1ccccc1 104904 DPVDQOWEIHSEKT-UHFFFAOYSA-N 300.408 4.027 0 50 DIAA COc1ccc(OCc2nc3ccccc3n2CC(C)C)cc1 118452 RDOBOCAEOAAIBX-UHFFFAOYSA-N 310.397 4.280 0 50 DIAA COc1ccc(CCC(=O)Nc2cccc3ccc(C)nc23)cc1 204951 NODBJFYQYVUCCT-UHFFFAOYSA-N 320.392 4.123 0 50 DIAA CC[C@H]1C[C@@](C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O 345741 PEYZSMZLBSGKLF-SJCJKPOMSA-N 316.426 4.383 0 50 DIAA CCC(CC)(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 396000 SRFGSEUDSAOIET-UHFFFAOYSA-N 310.397 4.070 0 50 DIAA Cc1ccc(/C=C/C(=O)NCc2ccc(Cl)c(Cl)c2)o1 460487 WFCFDYHQPVONEK-FNORWQNLSA-N 310.180 4.224 0 50 DIAA Cc1ccc(OCCOC(=O)Nc2cccc(Cl)c2)cc1 2983140 NDLYSMRSZQUGCB-UHFFFAOYSA-N 305.761 4.276 0 50 DIAA C[C@H]1CCC[C@@H](C)N1C[C@@H](C)OC(=O)c1ccc(Cl)cc1 3904953 GBAHPMMVENBPNR-HZSPNIEDSA-N 309.837 4.148 0 50 DIAA CC[C@@H](C)Sc1nnc(NC(=O)CCc2ccccc2)s1 4731652 VNTUANWUJCMIML-LLVKDONJSA-N 321.471 4.000 0 50 DIAA COc1ccc(CNCc2c(OC)ccc3ccccc23)cc1 4842968 YFSOKXBLVFVBGI-UHFFFAOYSA-N 307.393 4.147 0 50 DIAA CCOC(=O)c1c(-c2ccc3c(c2)CCCC3)csc1N 12404922 WLNHCYRSDOGNRF-UHFFFAOYSA-N 301.411 4.053 0 50 DIAA Clc1ccc(-c2cn[nH]c2[C@@H]2CCCN(CC3CC3)C2)cc1 19952695 JICTYILWHXDRCW-OAHLLOKOSA-N 315.848 4.320 0 50 DIAA CC1CCN(CC(=O)n2c3ccccc3c3ccccc32)CC1 57256239 UEPAHNLCAVXKLE-UHFFFAOYSA-N 306.409 4.167 0 50 DIAA c1ccc(-c2ncn(C[C@H]3CCCCO3)c2-c2ccco2)cc1 65372484 HVGAJXBWIZBENZ-MRXNPFEDSA-N 308.381 4.379 0 50 DIAA CCc1nc(-c2ccc([C@H](C)N3CCOCC3)cc2)ccc1C 216093829 ZZFMZRSRERCTKU-INIZCTEOSA-N 310.441 4.013 0 50 DIAA O=C(O)c1ccc(CN2CC[C@@H](c3ccc(Cl)cc3)C2)cc1 263566514 GCRBKKAXKIQGLV-MRXNPFEDSA-N 315.800 4.028 0 50 DIAA O=C(Nc1cncc2ccccc12)[C@@H]1COc2c(Cl)cccc21 2325814546 DSHIHRHPWOORRQ-CQSZACIVSA-N 324.767 4.003 0 50 DIAA CCN(CC)C(=O)Oc1ccc2cc(Br)ccc2c1 858952 XGLOOZNFLVQPBZ-UHFFFAOYSA-N 322.202 4.443 0 50 DIAA Cc1cc(Cl)cc(Cl)c1CNC(=O)C1CCCCC1 1125297 CBBJVZMFRNHTPD-UHFFFAOYSA-N 300.229 4.498 0 50 DIAA CCOC(=O)c1csc(Nc2ccc(C(F)(F)F)cc2)n1 1395318 CZTBWEDMSDHTQS-UHFFFAOYSA-N 316.304 4.082 0 50 DIAA CCCCOc1ccc(-c2cc(C(N)=O)c3ccccc3n2)cc1 2064542 BBYJCHHPXRLYEW-UHFFFAOYSA-N 320.392 4.180 0 50 DIAA Brc1ccccc1OCCCN1CCCCCC1 2839483 IVLBYNZHIIIEOH-UHFFFAOYSA-N 312.251 4.094 0 50 DIAA CCC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1C 31112967 CSUUGVPLNJDOBV-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA CC(=O)Oc1ccc(-c2ccc3cc(OC(C)=O)ccc3c2)cc1 71770836 GMERLNZKZFTBBH-UHFFFAOYSA-N 320.344 4.357 0 50 DIAA c1ccc(-c2cccc(CN3CCC[C@@H]3c3ccccn3)c2)nc1 72144305 FXNOQZBISJEMPZ-OAQYLSRUSA-N 315.420 4.481 0 50 DIAA C[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1Br 115921038 FZJZVHFDACTDDT-MRVPVSSYSA-N 318.186 4.174 0 50 DIAA Cc1ccc(O)c(CNc2ccccc2N(C)C2CCCC2)n1 152522754 CBFSXVNIAZWOPB-UHFFFAOYSA-N 311.429 4.087 0 50 DIAA O=C(CSC(F)(F)F)Nc1scnc1-c1ccccc1 195117474 JPAOLZKPURZAOI-UHFFFAOYSA-N 318.345 4.002 0 50 DIAA CN(Cc1ccccc1)c1nc(-c2ccccc2)ccc1C(=O)O 299779515 OQCTWAOPERZVBQ-UHFFFAOYSA-N 318.376 4.083 0 50 DIAA Cc1cnc(CN(Cc2ccsc2)C2CCCCC2)cn1 1506397638 FQIMAOPZKYYAQQ-UHFFFAOYSA-N 301.459 4.181 0 50 DIAA Nc1oc(-c2ccc(F)cc2)nc1-c1nc2ccccc2s1 1775977091 WAWGYOGXUWZTQA-UHFFFAOYSA-N 311.341 4.340 0 50 DIAA C[C@@]1(c2cccc(-c3cc(F)cc4ccoc34)c2)COC(=O)N1 1875407474 APLXJHPDBLBCJM-SFHVURJKSA-N 311.312 4.194 0 50 DIAA Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 102786 SFDKAMLULPDWBS-UHFFFAOYSA-N 312.369 4.389 0 50 DIAA COc1cccc(NC(=O)c2cc3ccccc3cc2OC)c1 272961 MBENMTYKXDCWHA-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(Cl)cc1)CC2=O 308206 UPJYLPZNLJGXSV-SJORKVTESA-N 305.805 4.064 0 50 DIAA biogenic O=C(COc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 408517 GKQHTJONQWBUDV-UHFFFAOYSA-N 319.360 4.496 0 50 DIAA Cc1cc(OCC(=O)Oc2ccc(F)cc2)cc(C)c1Cl 463051 GOKAISPUUXDBKN-UHFFFAOYSA-N 308.736 4.080 0 50 DIAA CN(C)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1 474146 LRRBFBUJAQUSCQ-IZZDOVSWSA-N 300.789 4.058 0 50 DIAA Cc1cc(NC(=O)[C@@H](C)c2ccccc2)ccc1Br 474666 JUTAXMOLUZWOHE-LBPRGKRZSA-N 318.214 4.500 0 50 DIAA CCOc1ccc2nc(SCc3ccccn3)sc2c1 546410 VSLLTLWXMHZBRR-UHFFFAOYSA-N 302.424 4.382 0 50 DIAA Cc1ccc(-c2nnc(SCc3cccc(C)c3)n2C)cc1 2447143 GOLJTNYZLPNWDS-UHFFFAOYSA-N 309.438 4.391 0 50 DIAA Cc1cc(Cl)cc(Cl)c1OCCOCCNC(C)(C)C 2981072 HFGKHZKKNOXXFY-UHFFFAOYSA-N 320.260 4.085 0 50 DIAA CCCCc1ccc(NC(=O)COc2ccc(OC)cc2)cc1 2983110 ZHSBESNPMOXTQR-UHFFFAOYSA-N 313.397 4.055 0 50 DIAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccc(Cl)cc2)on1 3907658 WREMICFWYHPOKH-TXEJJXNPSA-N 318.804 4.398 0 50 DIAA C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)O)CC[C@H]12 44830435 YQACAXHKQZCEOI-JGFIGGHZSA-N 316.441 4.219 0 50 DIAA O[C@@]1([C@@H](c2ccccc2)c2ccccn2)CCCc2ccccc21 71767131 CJPSKHSJOBNTAC-VXKWHMMOSA-N 315.416 4.438 0 50 DIAA C[C@H](O)[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 257346210 UZBALNKEQDFPSB-UZLKEUPWSA-N 320.517 4.387 0 50 DIAA Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1O 269617360 OSNBVKPULCCRRD-UHFFFAOYSA-N 324.424 4.252 0 50 DIAA C1=CC[C@@H](COc2ccc(CNCc3ccncc3)cc2)CC1 299790628 CBKSUCWKUQMCGD-LJQANCHMSA-N 308.425 4.107 0 50 DIAA COc1cccc2c1CC[C@@H]2Nc1nc(-c2ccccc2)ns1 301662554 VDVHUWMKIBTARP-HNNXBMFYSA-N 323.421 4.313 0 50 DIAA CCN(C(=O)c1cnn(C(C)C)c1Cl)c1cccc(C)c1F 876314609 CBTVQQZTSHJLRL-UHFFFAOYSA-N 323.799 4.232 0 50 DIAA COc1ccc(-c2nc(C(F)(F)F)nn2C2CCCC2)cc1 1875322701 BQPSIRGJWRVCEQ-UHFFFAOYSA-N 311.307 4.088 0 50 DIAA Fc1ccc(OCc2ccccc2)cc1-c1cnc2cnccn12 2325854684 QELZYAIYGMYJSN-UHFFFAOYSA-N 319.339 4.114 0 50 DIAA Cc1ccc(-c2nc(Nc3ccccc3)sc2CC(=O)O)cc1 253235 YLFINKUSEQXUCJ-UHFFFAOYSA-N 324.405 4.489 0 50 DIAA O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccc(F)cc1 461363 OTBWXMIJRQDLDB-XBXARRHUSA-N 324.182 4.462 0 50 DIAA Cc1nc(CSc2nnc(-c3ccc(Cl)cc3)o2)cs1 1422656 OEUWXHWFEADXGO-UHFFFAOYSA-N 323.830 4.447 0 50 DIAA COc1ccc2[nH]cc(CCNCc3ccc(Cl)cc3)c2c1 4344054 OMHWFERWNDTMJH-UHFFFAOYSA-N 314.816 4.162 0 50 DIAA CC(C)[C@@H](c1cc2ccccc2n1C)n1nnc2ccccc21 5284917 GQWGBHBYMRCGPW-IBGZPJMESA-N 304.397 4.168 0 50 DIAA Cc1ccc(-n2c(S)nnc2-c2ccc(Cl)cc2)c(C)c1 5687722 GVWFFULEODWIHN-UHFFFAOYSA-N 315.829 4.493 0 50 DIAA CC[C@@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(C)c2)C1 6119484 UEUPRDMJDINFGH-GFCCVEGCSA-N 314.454 4.406 0 50 DIAA CCCc1sc(C(=O)N2CCCCC2)cc1Br 13328142 KACNMMBDHYRAOX-UHFFFAOYSA-N 316.264 4.089 0 50 DIAA C[C@@H]1CCC[C@H](N2CCN(Cc3ccccc3Cl)CC2)C1 19788357 AORKJOSATZXBRX-WBVHZDCISA-N 306.881 4.036 0 50 DIAA Cc1ccc(C(C)(C)C)c(OCCCN2C[C@H](C)O[C@@H](C)C2)c1 20167953 FMWUSLYWNUBRIU-IRXDYDNUSA-N 319.489 4.171 0 50 DIAA CC(C)=CCC[C@@H](C)CN(CCN(C)C)Cc1ccccc1 22044964 YMEHPXXLAHOSLR-LJQANCHMSA-N 302.506 4.433 0 50 DIAA Cc1cc(C(F)F)c2c(N)c(C(=O)c3ccccc3)sc2n1 44892402 PDUQKPPPGKOBEO-UHFFFAOYSA-N 318.348 4.356 0 50 DIAA Cc1ccc(NC(=O)c2cccc(Oc3nccc(C)n3)c2)cc1 72437370 IRFBJYXHCGWFHE-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA CCC(CC)c1cc(CN[C@H]2CCc3ccc(OC)cc32)on1 121148835 HVNFTSIWHXOXCN-SFHVURJKSA-N 314.429 4.364 0 50 DIAA CCc1noc(CC)c1CN[C@@H]1c2cccc(F)c2CC[C@H]1C 166931887 OCLJQBAULIPLJH-BLVKFPJESA-N 316.420 4.352 0 50 DIAA Cc1cc(NC2CCSCC2)cc(C)c1Br 225421403 OENYKYNQSWSCAK-UHFFFAOYSA-N 300.265 4.373 0 50 DIAA Cc1ccc(C[C@@H](CO)CNC[C@@H](C)CC2CCCCC2)cc1 1875345275 UIPCSGLGIKFEGS-GHTZIAJQSA-N 317.517 4.342 0 50 DIAA O=C(CN1CCCCCC1)Nc1ccc(-c2ccccc2)cc1 63783 HWSIDZQOIIQFMV-UHFFFAOYSA-N 308.425 4.168 0 50 DIAA COc1ccc(C(=O)Nc2cccc(Br)c2C)cc1 409490 PCVQMZYRQUJTLQ-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA Cn1ccnc1SCC(=O)c1ccc(-c2ccccc2)cc1 446676 CFASUJYTCNUDDO-UHFFFAOYSA-N 308.406 4.062 0 50 DIAA COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C1=CC[C@@H]2OC(C)=O 1070216 SQVFNNNOBSYIMJ-LEWJYISDSA-N 324.420 4.457 0 50 DIAA S=c1[nH]nc(CNc2cccc(Cl)c2)n1-c1ccccc1 2544685 QOKWUKPVAAEMBG-UHFFFAOYSA-N 316.817 4.195 0 50 DIAA Cc1nc2ccccc2nc1COc1cccc2c1OC(C)(C)C2 4784288 OPBPUUQHZPXZRT-UHFFFAOYSA-N 320.392 4.231 0 50 DIAA Cc1ccc(-c2nccn2C2CCNCC2)c(Cl)c1Cl 72469350 GLFSXEFJYZFMNJ-UHFFFAOYSA-N 310.228 4.090 0 50 DIAA Cc1nc2ccccc2nc1NC[C@@H]1CCCO[C@H]1C(C)(C)C 170631087 SBMSLOVVLUKWBL-WMLDXEAASA-N 313.445 4.191 0 50 DIAA CC1=C[C@H](OC(=O)[C@H](C)Cc2c(C)noc2C)CC(C)(C)C1 170635152 ZMOKDYASOUMMDM-DOMZBBRYSA-N 305.418 4.148 0 50 DIAA O=C(Nc1ccc2scnc2c1)N1CCC[C@H]1c1ccco1 172152543 OSJZGZLHFXBBHN-ZDUSSCGKSA-N 313.382 4.258 0 50 DIAA CC[C@H](C)[C@H](C(=O)N[C@H]1CCOc2ccccc21)c1ccccc1 239760952 CITDMROAPKHIIE-QSFXBCCZSA-N 323.436 4.456 0 50 DIAA Clc1ccc(S[C@H]2CCN(Cc3ccccc3)C2)nc1 253425581 FJMUWRSZDWHNIJ-HNNXBMFYSA-N 304.846 4.102 0 50 DIAA C[C@@H](O)c1cccc(-c2ccc(C(=O)N3CCCCCC3)cc2)c1 426368364 WWJXNEKWHVWKCA-MRXNPFEDSA-N 323.436 4.423 0 50 DIAA Cc1cc(C)c(-n2cccn2)c(CN(C)[C@@H](C)c2ccncc2)c1 952965061 BNXAMXWYASBRLG-KRWDZBQOSA-N 320.440 4.077 0 50 DIAA Cc1cc(C)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1 1740816402 DXLVOZBTLSPSRU-UHFFFAOYSA-N 300.362 4.100 0 50 DIAA CN(C)CCCSCCCOc1ccc(C(C)(C)C)cc1 2325842949 NRLBTKZEKIMETO-UHFFFAOYSA-N 309.519 4.438 0 50 DIAA Cc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 140105 ZZKOCDDUICZFNO-UHFFFAOYSA-N 314.186 4.444 0 50 DIAA Cc1ccc(NC(=O)CCC(=O)c2c[nH]c3ccccc23)cc1 184810 JDUZBHYJXZAOBF-UHFFFAOYSA-N 306.365 4.078 0 50 DIAA COc1ccccc1O[C@H](C)C(=O)Nc1ccc2ccccc2c1 314979 OCSPGMJKKQSYOJ-CQSZACIVSA-N 321.376 4.254 0 50 DIAA CCOc1cc(OC(=O)c2cccc3ccccc23)ccc1C=O 333735 PZEBRQVFOXMLNY-UHFFFAOYSA-N 320.344 4.270 0 50 DIAA CC(C)C[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1 342967 FSACAIPYCHIDCK-IBGZPJMESA-N 311.425 4.188 0 50 DIAA COc1cc(OC)c(NC(=O)CCC2CCCC2)cc1Cl 364934 DJEOVVCSKOFSPB-UHFFFAOYSA-N 311.809 4.266 0 50 DIAA CCOc1ccccc1[C@@H]1CC(c2ccc(C)cc2)=NN1C(C)=O 1077163 LAHPMOFMMMPVQD-IBGZPJMESA-N 322.408 4.091 0 50 DIAA CC(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1O 1402194 BEPSERZSHQUNMU-UHFFFAOYSA-N 310.271 4.193 0 50 DIAA CC(C)OC(=O)c1c(N)sc2c1CC[C@H](c1ccccc1)C2 2730502 ROZVNNRNEFSCMC-ZDUSSCGKSA-N 315.438 4.168 0 50 DIAA COc1cccc(OCCOc2ccc(C(C)(C)C)cc2)c1 2984854 MZCGWODOVGRZHR-UHFFFAOYSA-N 300.398 4.451 0 50 DIAA Oc1cc(NCc2cccnc2)ccc1-c1nc2ccccc2o1 13130048 XULDIJYOGKVNID-UHFFFAOYSA-N 317.348 4.208 0 50 DIAA CCCCNc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O 13497504 FSSMNMJYMDGYBK-UHFFFAOYSA-N 315.442 4.325 0 50 DIAA CC[C@H](C)N(Cc1cccnc1)C(=O)c1cccc2cnccc12 55357702 RDFNMNGKCPLHAM-HNNXBMFYSA-N 319.408 4.071 0 50 DIAA C/C=C/CC(=O)Nc1ccccc1OCCOc1ccccc1 55414307 OYJKWNMWDMENPF-NSCUHMNNSA-N 311.381 4.049 0 50 DIAA CC(C)Oc1cccc(F)c1-c1ccc(CN2CCCC2)cn1 65430862 XGLNLHCQMDHHAZ-UHFFFAOYSA-N 314.404 4.271 0 50 DIAA CCSc1cccc(-c2cc(C(=O)N3CCCC3)ccn2)c1 96165854 CSKWUELHNFDQAM-UHFFFAOYSA-N 312.438 4.097 0 50 DIAA CCCCOc1cc(Br)cc(Br)c1 118155580 UIJOUNUFUONLQL-UHFFFAOYSA-N 308.013 4.391 0 50 DIAA CC[C@H](c1ccccc1)[S@@](=O)Cc1ncc(C)c(OC)c1C 170615917 JTOBSJIPDDZKNT-VGSWGCGISA-N 317.454 4.107 0 50 DIAA COc1ccc(-c2csc(-c3c(C)noc3C)n2)c(OC)c1 295431990 ZFHSYTUFMUCYDZ-UHFFFAOYSA-N 316.382 4.099 0 50 DIAA CCCC[C@@H](NC(=O)CCc1ccc(F)cc1)c1cccnc1 822830892 DIIPASLKAYWQAS-GOSISDBHSA-N 314.404 4.201 0 50 DIAA C[C@H]1c2ccccc2CCN1C(=O)c1cccc(-n2cccc2)c1 1126821776 TVIGHLZSSVLRME-INIZCTEOSA-N 316.404 4.237 0 50 DIAA CC(C)n1cc(-n2ccnc2-c2c(F)cccc2Cl)cn1 1857696069 LBDHQKXYNWYVLQ-UHFFFAOYSA-N 304.756 4.109 0 50 DIAA CC(C)(C)c1ccncc1CNCc1ccc2cccnc2c1 2325752167 NKOWCSDGAYWWHO-UHFFFAOYSA-N 305.425 4.217 0 50 DIAA CC(C)(C)Nc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1 206211 GPFVCFPWFXVYQR-UHFFFAOYSA-N 312.204 4.132 0 50 DIAA COc1ccc(CNC(=O)c2ccccc2-c2ccccc2)cc1 381852 BZHORSMNHLNUTG-UHFFFAOYSA-N 317.388 4.292 0 50 DIAA CCCOc1ccc(/C=C/C(=O)NC2CCCCCC2)cc1 1778377 UNBSGPNCOWQGMO-SDNWHVSQSA-N 301.430 4.328 0 50 DIAA Cc1ccc2oc(C(=O)NCC[C@@H]3C[C@@H]4C=C[C@H]3C4)c(C)c2c1 12759170 VHXGJMHXQWAEDC-OWCLPIDISA-N 309.409 4.382 0 50 DIAA C[C@H](NC(=O)NC1CCCC1)c1ccc(Cl)cc1Cl 13329989 ZLNWJRHUCKWUAY-VIFPVBQESA-N 301.217 4.296 0 50 DIAA COc1ccc(CN2CCc3ccccc3C2)c2ccccc12 23281653 XFDXSUGYTVAIDN-UHFFFAOYSA-N 303.405 4.407 0 50 DIAA C/C=C/CC(=O)Nc1ccc(NC(=O)c2ccc(C)cc2)cc1 55100406 VFBDIQHGPJIRIX-ONEGZZNKSA-N 308.381 4.152 0 50 DIAA Cn1c(C(=O)N2CCCCCCC2)cc2c(Cl)cccc21 97578758 PYUPAONSEXFTDM-UHFFFAOYSA-N 304.821 4.238 0 50 DIAA Cc1cccc([C@H]2CCCN2C(=O)c2noc3c2CCCC3)c1C 125498925 OLPKMIVPYQAKTQ-QGZVFWFLSA-N 324.424 4.148 0 50 DIAA CC[C@H](NCc1nc(C(F)(F)F)cs1)c1c(C)noc1C 182429654 OCTXQIJSMFZXLP-VIFPVBQESA-N 319.352 4.008 0 50 DIAA FC(F)c1ccc(-c2noc(-c3ccnc(C4CC4)c3)n2)cn1 664957322 NXDGYWXWESCULK-UHFFFAOYSA-N 314.295 4.009 0 50 DIAA Cc1[nH]c2ccc(C(=O)N3CC=C(c4ccccc4)C3)cc2c1C 777782763 ZMSPVGLHORPFOW-UHFFFAOYSA-N 316.404 4.324 0 50 DIAA Cc1ccc2cc(CN3CC[C@H](Cc4nccs4)C3)ccc2n1 898071373 JORAIPWLUWDYGV-MRXNPFEDSA-N 323.465 4.064 0 50 DIAA COCC1(CNc2cc(C)c3cc(SC)ccc3n2)CCC1 1529119637 ZRUWJBUADANPHS-UHFFFAOYSA-N 316.470 4.494 0 50 DIAA Oc1nc2ccccc2cc1CNc1cccnc1-c1ccco1 2332237374 FFOZXGWCTJLDIB-UHFFFAOYSA-N 317.348 4.208 0 50 DIAA O=C(NC(=S)Nc1cccc2ccccc12)c1cccs1 174124 PJWVOIZPKUGBFV-UHFFFAOYSA-N 312.419 4.028 0 50 DIAA CSc1nc(=S)n(-c2cc(C)ccc2C)c(C)c1C(C)=O 193797 HVIFJHSEMPWUBH-UHFFFAOYSA-N 318.467 4.452 0 50 DIAA Cc1ccc(C(=O)CNc2ccc(Br)cc2)cc1 287749 WTTXLGNHKBNWNW-UHFFFAOYSA-N 304.187 4.052 0 50 DIAA aggregator CCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1 2829527 CSWFAWIUYNQZLI-UHFFFAOYSA-N 316.422 4.377 0 50 DIAA O=C(O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 5130961 ANBPNJNZNKQYSZ-UHFFFAOYSA-N 307.136 4.235 0 50 DIAA Cc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cc(O)c12 8680749 NPKCOPDOIKMQLU-UHFFFAOYSA-N 313.360 4.373 0 50 DIAA Cc1ccc(C(=O)N[C@H](c2ccc(C)cc2)c2cccnc2)cc1 15839666 JGUPUNMFAXSXJZ-HXUWFJFHSA-N 316.404 4.218 0 50 DIAA Cc1ccc(Cn2nc(C)c3c(C(F)(F)F)cc(C)nc32)cc1 20605756 HVDQTGCPYBBAPO-UHFFFAOYSA-N 319.330 4.424 0 50 DIAA O=C(O)c1ccnc(Oc2ccc(Oc3ccccc3)cc2)c1 40457292 ACQIQSZZTAQCPJ-UHFFFAOYSA-N 307.305 4.364 0 50 DIAA CC(C)COc1cc(Br)cc(OC(F)(F)F)c1 65337289 DEFGZGJRSGFCEH-UHFFFAOYSA-N 313.113 4.383 0 50 DIAA Cc1nc2c(s1)[C@H](N(C)CCO[C@H]1CCCC[C@@H]1C)CCC2 230210237 LLVBLQHSAUHJHY-XKQJLSEDSA-N 322.518 4.356 0 50 DIAA C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 253611306 YWYQTGBBEZQBGO-YMHVUMINSA-N 320.517 4.387 0 50 DIAA Fc1cc(C(F)(F)F)cc(Br)c1Br 263623674 JPFFTOWGWIUFQW-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA CCOCc1ccc(CN[C@H](C)c2ccncc2Cl)cc1 421821706 SZIFMIQEZMZWIU-CYBMUJFWSA-N 304.821 4.122 0 50 DIAA O=C([C@@H]1C[C@H]1c1cccc(Cl)c1Cl)N1CC[C@@H]1C1CC1 452495678 DJNXFRWQSWRYOI-OUCADQQQSA-N 310.224 4.108 0 50 DIAA CCCC[C@H](c1cccnc1)N(C)Cc1c(C)nn(C)c1Cl 952872810 CQPYJBHXDOJOAZ-MRXNPFEDSA-N 320.868 4.140 0 50 DIAA Cc1ccc(Cl)c(-c2nccn2CC[C@@H]2CCCOC2)c1F 1857681449 FRJZPZJMWZPFOG-ZDUSSCGKSA-N 322.811 4.468 0 50 DIAA CC(C)(C)[C@H]1CN(Cc2cncs2)C[C@@H](c2ccccc2)O1 1875251144 NTMWDRVQUDUZNL-DLBZAZTESA-N 316.470 4.131 0 50 DIAA O=C(N[C@@H]1CC[C@@H]2C[C@H]21)c1cc(-c2ccco2)nc2ccccc12 1875264831 YFGLIUHMLYJIOB-SUYBPPKGSA-N 318.376 4.023 0 50 DIAA Cc1cc2c(N3CCC(CCCO)CC3)ccnc2cc1Cl 2325821294 CDRUWVZGJSEFBJ-UHFFFAOYSA-N 318.848 4.186 0 50 DIAA C[C@H]1C[C@H](C)CN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1 466418 JRWAILAMARFHDK-STQMWFEESA-N 309.837 4.002 0 50 DIAA FC(F)(F)c1c2c(nc3c(-c4ccccc4)cnn13)CCCC2 478782 QEVQTIGOEJJYBQ-UHFFFAOYSA-N 317.314 4.294 0 50 DIAA CCc1cc2c(C)cc(=O)oc2cc1OCc1cccc(OC)c1 488996 QEBVFINCTXQGEH-UHFFFAOYSA-N 324.376 4.251 0 50 DIAA biogenic CC1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1 559758 RGQMWGMSIVODDZ-UHFFFAOYSA-N 308.425 4.104 0 50 DIAA CSc1ccc(-c2nn(-c3ccccc3F)cc2C=O)cc1 732222 NYUCRFRYRFPYHK-UHFFFAOYSA-N 312.369 4.213 0 50 DIAA Cc1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1 17027942 DXCJSPULPBHSBG-UHFFFAOYSA-N 323.421 4.007 0 50 DIAA c1ccc(-c2nnc(CN3CCCCC[C@@H]3c3ccco3)o2)cc1 77353862 TWYBHMJJVNAKJQ-MRXNPFEDSA-N 323.396 4.447 0 50 DIAA Oc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)c(O)c1 100652159 YNCLRQFKIQTLSJ-UHFFFAOYSA-N 320.270 4.174 0 50 DIAA CC1(C)C[C@H](NCc2ccc(Oc3ccccc3)o2)CCO1 161735881 KUOLKNMYSIGDOI-CQSZACIVSA-N 301.386 4.119 0 50 DIAA Cc1cccc2ncnc(N3CC[C@@H](C(F)(F)F)C3(C)C)c12 170610796 XVOMXBHHAXKTTI-GFCCVEGCSA-N 309.335 4.105 0 50 DIAA CCn1nc(C)c(NC(=O)c2oc3c(C)cccc3c2C)c1C 172813033 JMZATBVHONLVSE-UHFFFAOYSA-N 311.385 4.135 0 50 DIAA Cc1cc(N2CC[C@H](C)[C@@H]3CCCC[C@@H]32)nc(-c2ccncc2)n1 229417436 IZFCNRXJMUSLIT-WBAXXEDZSA-N 322.456 4.252 0 50 DIAA C[C@]12CC[C@@H]3[C@H](C=CC4=C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@]21CCO1 250853065 NJVFRSJSXBLKOW-LTGKAUERSA-N 314.469 4.245 0 50 DIAA biogenic Cc1sc2ncnc(Oc3ccc(-n4cccn4)cc3)c2c1C 348232718 ZGHKGKNHQUVMPG-UHFFFAOYSA-N 322.393 4.286 0 50 DIAA CC(C)[C@@H](NC[C@H](O)c1ccc(Cl)cc1)c1ccccc1F 1659344246 FUOXKFJPYOOGFO-ZWKOTPCHSA-N 321.823 4.499 0 50 DIAA C[C@H](Cc1ccsc1)OC(=O)c1ncoc1-c1ccccc1 1875354129 ASHBUKSOXUCORC-GFCCVEGCSA-N 313.378 4.191 0 50 DIAA COc1cccc2c1O[C@@]1(C=C2)N(C)c2ccccc2C1(C)C 254966 NQVQBIMDDKDYAO-HXUWFJFHSA-N 307.393 4.225 0 50 DIAA in-vitro C[C@@H]1CCCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 270084 PEXGVUBITZZQCX-OAHLLOKOSA-N 321.486 4.155 0 50 DIAA Cc1ccc2cccc(OC(=O)Nc3cc(F)ccc3F)c2n1 399408 VSEHTENILRADNK-UHFFFAOYSA-N 314.291 4.432 0 50 DIAA CC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C)s1 451039 VPHCKGFGMDZXID-UHFFFAOYSA-N 301.198 4.384 0 50 DIAA CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(CC)n1 498679 HSTLTOTWYRUGIB-UHFFFAOYSA-N 309.369 4.068 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)c1ccc(-n2cccn2)cc1 4850663 WGFDGCGZUAYYKM-UHFFFAOYSA-N 311.772 4.086 0 50 DIAA Cc1ccc2nc(SCc3nc4ccccc4n3C)[nH]c2c1 5129337 RXVWMCWSJUKTGF-UHFFFAOYSA-N 308.410 4.050 0 50 DIAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(F)ccc1F 12380757 BBXGSAXJOQWHSO-SECBINFHSA-N 311.715 4.024 0 50 DIAA CC(C)C[C@H](O)C1CCN(Cc2ccc(F)cc2Cl)CC1 77340262 LAXSFRQVBBRGDX-KRWDZBQOSA-N 313.844 4.098 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc2cc(Br)ccc2n1 141946083 AWAIMQTZPVJZPD-UHFFFAOYSA-N 323.190 4.344 0 50 DIAA C[C@H](NCc1ccc(OC(C)(C)C)nc1)c1cccc(F)c1F 181344088 CBXDBHNLQGRBSY-LBPRGKRZSA-N 320.383 4.388 0 50 DIAA COc1cccc([C@H]2CCN2C(=O)c2coc3ccccc23)c1 216008054 QWPGAZGBVANQKA-QGZVFWFLSA-N 307.349 4.029 0 50 DIAA Cc1oc(-c2ccsc2)nc1CC(=O)NC1(C)CCCCC1 225535623 GYUFEGMJYKPMOV-UHFFFAOYSA-N 318.442 4.093 0 50 DIAA COCC[C@@H]1CCC[C@@H]1N[C@H](C)c1cc(Cl)cc2c1OCC2 2325860285 BIAYIDIGIXMWAL-IGCXYCKISA-N 323.864 4.131 0 50 DIAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccccc2F)c1 360176 LCOAOIWXBJOIDD-UHFFFAOYSA-N 320.751 4.080 0 50 DIAA Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2)c1 369796 CZCCFMWRMZLYDH-UHFFFAOYSA-N 310.397 4.051 0 50 DIAA CC(=O)c1cccc(NC(=O)N[C@@H]2CCCc3ccccc32)c1 609468 IBEOJERZIUVMDN-GOSISDBHSA-N 308.381 4.088 0 50 DIAA COc1cc(CN[C@@H](C)c2ccccc2)cc(Cl)c1OC 4657523 COQUEZINISKNBK-LBPRGKRZSA-N 305.805 4.208 0 50 DIAA COc1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c1 4869942 NWJOPCVTTKVFEX-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA CC1=CC(C)(C)N=C(S)N1c1ccccc1Br 5500680 KQAAANDEGMQURX-UHFFFAOYSA-N 311.248 4.237 0 50 DIAA Cc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1 5620361 UEKYEPBDSJNCDZ-UHFFFAOYSA-N 308.425 4.482 0 50 DIAA CCOc1c(Cl)cc(CNCc2ccc(F)cc2)cc1OC 6701755 OQVBZYQKTOIDGO-UHFFFAOYSA-N 323.795 4.176 0 50 DIAA CC(C)c1ccc(N[C@@H]2CCCN(Cc3cccnc3)C2)cc1 12303362 RQSQPNCXGWETIO-HXUWFJFHSA-N 309.457 4.282 0 50 DIAA CC[C@@H]1CCCCN1Cc1nc(Cc2ccccc2Cl)no1 12584916 YBMLEWBAYFLSFO-CQSZACIVSA-N 319.836 4.078 0 50 DIAA Cc1noc(C)c1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 13746759 XCERGILSCSPGQQ-LLVKDONJSA-N 300.402 4.080 0 50 DIAA Cc1ccc2oc(C(=O)NCc3cc(F)ccc3F)c(C)c2c1 14978003 SLJXWGPQTMTFSI-UHFFFAOYSA-N 315.319 4.258 0 50 DIAA CCCOc1cccc(C(=O)Nc2cc(C(C)(C)C)on2)c1 16603557 AEXPZLUEETVDAF-UHFFFAOYSA-N 302.374 4.013 0 50 DIAA Cc1ccc2ccccc2c1CN1CC[C@]2(CCCO2)CCC1=O 71711884 YYLCSFRVSWYXPS-NRFANRHFSA-N 323.436 4.210 0 50 DIAA CSc1ccc(-c2nccn2[C@H](C)Cc2cc(C)[nH]n2)cc1 72407502 CJIZOQRPDQIHNR-CYBMUJFWSA-N 312.442 4.107 0 50 DIAA CN(C)Cc1ccc([C@H]2CCCCN2Cc2ccc(O)cc2)cc1 72408401 PCSAYOBVMBNGEM-OAQYLSRUSA-N 324.468 4.181 0 50 DIAA CN(Cc1ccc([C@@H]2CCCO2)s1)C1Cc2ccccc2C1 215538808 HKGNMPLTRKBOCX-SFHVURJKSA-N 313.466 4.199 0 50 DIAA C[C@H](NC(=O)C1[C@@H]2CCC[C@@H]12)c1nc(-c2ccccc2)cs1 230142548 PNZSPJCUAAIPNT-IACUBPJLSA-N 312.438 4.033 0 50 DIAA O=C(O)c1ccc(CN[C@H]2CCCC[C@H]2Cc2ccccc2)cc1 263565159 FHBHONNZPNHAKD-PMACEKPBSA-N 323.436 4.276 0 50 DIAA O=C(Nc1cccnc1Oc1ccccc1F)c1cccs1 1875241707 YKWWCFSEBWDKRP-UHFFFAOYSA-N 314.341 4.327 0 50 DIAA c1ccc([C@H]2c3ccccc3CCN2C[C@@H]2C[C@]23CCOC3)cc1 1875344094 DKDDAOHDTLAOGI-BVSLBCMMSA-N 319.448 4.061 0 50 DIAA Cc1ccc(-c2csc(=Nc3ccc(Cl)nc3)[nH]2)cc1 2325823793 FECVWBQEPYXVRP-UHFFFAOYSA-N 301.802 4.332 0 50 DIAA C[C@H]1CC2(C)C[C@H](C)C1(COC(=O)Nc1ccccc1)CO2 215131 SDCHRXKTPFRXAD-DIOPXHOYSA-N 303.402 4.076 0 50 DIAA biogenic CC(C)c1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1 238475 GBMSHFFIOUKMGH-UHFFFAOYSA-N 312.432 4.271 0 50 DIAA C[C@]1(c2csc(Nc3ccccc3Cl)n2)CCC(=O)O1 345979 BEHUNBYHIYIKNL-CQSZACIVSA-N 308.790 4.092 0 50 DIAA O=CN1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 436288 ZDVYLNJZXDEJGP-FQEVSTJZSA-N 300.361 4.147 0 50 DIAA CCN(CCC(=O)Nc1ccc2c(c1)CCC2)Cc1ccccc1 5564331 YDKLZQZGUFZJGR-UHFFFAOYSA-N 322.452 4.026 0 50 DIAA Cc1ccc(N[C@H]2CCCN(C3CCSCC3)C2)cc1C 11816603 UFTULKWOZAZTKB-KRWDZBQOSA-N 304.503 4.075 0 50 DIAA CN(Cc1ccsc1)Cc1nc(-c2cccc(Cl)c2)no1 11838426 WUOMAVMMEVWGDP-UHFFFAOYSA-N 319.817 4.084 0 50 DIAA C[C@@H](CCc1ccccc1)NC(=O)Nc1ccc2c(c1)CCC2 20550738 SKCQACGQHFUTPG-HNNXBMFYSA-N 308.425 4.318 0 50 DIAA FC(F)(F)c1cc(Br)c2nc(S)sc2c1 40456615 HAIZUSNDTLOTKR-UHFFFAOYSA-N 314.151 4.366 0 50 DIAA in-vitro FC(F)(F)c1cc(Br)cc2sc(S)nc12 65337241 YHVSJNXHRWSYML-UHFFFAOYSA-N 314.151 4.366 0 50 DIAA in-vitro O=C(c1cncc(F)c1)N1CCCSc2ccc(Cl)cc21 124620423 HUMAEZBELWDMTK-UHFFFAOYSA-N 322.792 4.017 0 50 DIAA CCc1nc(C)c([C@@H](C)N(C)Cc2cccc(COC)c2)s1 179222283 CFPDXLAJUNHTJV-CQSZACIVSA-N 318.486 4.353 0 50 DIAA CC(C)(C)OC(=O)n1cc(-c2ccc(Br)cc2)cn1 203923814 JWSVRTUIYMLKCO-UHFFFAOYSA-N 323.190 4.096 0 50 DIAA Cc1ccc(C)c(NC(=O)N[C@H](C)CCc2ccc(O)cc2)c1 642385504 SWCGKGWNEOWHGC-OAHLLOKOSA-N 312.413 4.152 0 50 DIAA CC(C)Cc1nnc(-c2csc(Cc3ccccc3F)n2)o1 1322288887 HOADKEPVUPLYQF-UHFFFAOYSA-N 317.389 4.122 0 50 DIAA C[C@@H]1CC[C@H](NC(=O)NCCc2cccc(Cl)c2)[C@H](C)C1 1677236515 YHZNPKOOBWVQJQ-IOASZLSFSA-N 308.853 4.006 0 50 DIAA CCCC[C@@H]1CN(C(=O)c2ccc(F)c(C)c2)C[C@H](C(C)C)O1 1857721698 BQYHBFXRSOXZPA-SJLPKXTDSA-N 321.436 4.190 0 50 DIAA C=CC(=O)N(Cc1cccc(F)c1F)[C@@H]1CCCC(F)(F)C1 1875382773 QKRDDBWPEXKWPI-GFCCVEGCSA-N 315.310 4.057 0 50 DIAA CN(CCCCO)[C@@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840489 BYECFNGSTFQMFK-CZUORRHYSA-N 316.272 4.334 0 50 DIAA C[C@H]1C[C@@H](C)C[C@H](NC(=O)NCc2ccsc2Cl)C1 2325842728 GVGNSLRAZQLHRF-IAZYJMLFSA-N 300.855 4.025 0 50 DIAA CN(C)c1ccc(NC(=O)c2ccc3c4c(cccc24)CC3)cc1 67656 OSSDFAWDRYEXMQ-UHFFFAOYSA-N 316.404 4.257 0 50 DIAA O=C1C[C@@H](C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1 310453 RJNONOQGKSPIJE-INIZCTEOSA-N 323.392 4.044 0 50 DIAA CCC(CC)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 367857 DCQOZOVQWFJCDM-UHFFFAOYSA-N 316.426 4.375 0 50 DIAA Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)c(C)c1 433178 NMSFYMYFGRLCRF-UHFFFAOYSA-N 311.406 4.257 0 50 DIAA CCOc1ccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)cc1 488328 FMKPASLBKPXDNK-UHFFFAOYSA-N 323.392 4.015 0 50 DIAA biogenic CC[C@H](NC(=O)COc1ccc(Cl)cc1)c1ccc(C)cc1 1002236 IHDDTKFVYAHIKP-KRWDZBQOSA-N 317.816 4.295 0 50 DIAA Nc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1 1042315 YXPRLOAPZGLDGA-UHFFFAOYSA-N 312.238 4.430 0 50 DIAA in-vitro Cc1ccn2cc(CNc3cccc(C(F)(F)F)c3)nc2c1 1432684 RKUCNZYXLFOVDO-UHFFFAOYSA-N 305.303 4.274 0 50 DIAA CCCCOc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1779274 VJGWXWWBLDPMRR-SDNWHVSQSA-N 309.409 4.195 0 50 DIAA Cc1cc(C)c(S(=O)(=O)N[C@H](C)CCCC(C)C)c(C)c1 2743584 MNQJEWZIUJGGTI-MRXNPFEDSA-N 311.491 4.105 0 50 DIAA CN(C)CCCOC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 2813216 ONJSBCBLDXTBGY-UHFFFAOYSA-N 319.489 4.390 0 50 DIAA CC[C@H](C)NCCCOc1c(C)cc(C)cc1Br 2822470 VGOLDQYBUVZFOS-ZDUSSCGKSA-N 314.267 4.223 0 50 DIAA CCCCc1ccc(NC(=O)c2c(OC)cccc2OC)cc1 3100458 WVMPYMQOFYVUKH-UHFFFAOYSA-N 313.397 4.299 0 50 DIAA CCN1CCC(NCCC(c2ccccc2)c2ccccc2)CC1 4030646 ZCDBPTMMQCMCOG-UHFFFAOYSA-N 322.496 4.283 0 50 DIAA Cc1cc(C)c(Cn2cnc3cc(Cl)ccc3c2=O)c(C)c1 4543132 RTYVVXSJAZLMCH-UHFFFAOYSA-N 312.800 4.023 0 50 DIAA COc1ccc(Cl)cc1C(=O)Nc1nc(C(C)(C)C)cs1 4804259 WLYJEJCNKAKMON-UHFFFAOYSA-N 324.833 4.355 0 50 DIAA COc1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1C 4986130 YULHBMCCRFFKAG-UHFFFAOYSA-N 311.400 4.432 0 50 DIAA CC(C)Cn1c(-c2csc3c2CC[C@@H](C)C3)n[nH]c1=S 6556190 OTZBMWRKSXNRMG-SNVBAGLBSA-N 307.488 4.450 0 50 DIAA Cc1ccc(N[C@@H]2CCCN(C3CCSCC3)C2)cc1C 11816602 UFTULKWOZAZTKB-QGZVFWFLSA-N 304.503 4.075 0 50 DIAA COc1ccc2ccccc2c1CNc1ccc2cn[nH]c2c1 23283047 MOKLCCPUIYTOQM-UHFFFAOYSA-N 303.365 4.337 0 50 DIAA CSc1ccc(C(=O)N(Cc2ccccn2)CC(C)C)cc1 55226070 SITCSIHGZKMKPR-UHFFFAOYSA-N 314.454 4.102 0 50 DIAA CC(C)(O)CCc1ccc(C(=O)N2CCCCCCCC2)cc1 72431376 FJYMMVNPHKWAHV-UHFFFAOYSA-N 317.473 4.187 0 50 DIAA Cc1ccc(-c2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)o1 115594821 KIHKWXLHBHIVIX-UHFFFAOYSA-N 310.378 4.263 0 50 DIAA O=C(c1ccco1)N1N=C(c2ccccc2)C[C@@H]1c1cccs1 170618950 CFRGGMDQJBBMOM-OAHLLOKOSA-N 322.389 4.333 0 50 DIAA C[C@H](NC[C@@H]1CC=CCC1)c1noc(-c2ccc(Cl)cc2)n1 170687337 IAPFUAGYYDXUDF-QWHCGFSZSA-N 317.820 4.397 0 50 DIAA C[C@@H]1CN(C/C=C/c2ccco2)Cc2cc(Cl)ccc2O1 299768989 KVNMUWAIHVEPFF-CXLRFSCWSA-N 303.789 4.229 0 50 DIAA O=C(NCC1CCC1)c1ccc(-c2cc(Cl)ccc2O)cc1 426428298 SJWBMTIKAPOLBZ-UHFFFAOYSA-N 315.800 4.243 0 50 DIAA COCC1CCC(Nc2ccc(Oc3cccnc3)cc2)CC1 451170061 CCEWRQYJVOKXIA-UHFFFAOYSA-N 312.413 4.491 0 50 DIAA Cn1c(NC(=O)c2ccc(Cl)c(Cl)c2)nc2ccccc21 32698 PHSMKJWXVKHFLM-UHFFFAOYSA-N 320.179 4.132 0 50 DIAA COc1ccc(C)cc1NCc1cccc(Br)c1 293404 HGXDMMUKSIJRRI-UHFFFAOYSA-N 306.203 4.378 0 50 DIAA O=C(COc1ccccc1Cl)Nc1ccc(F)c(Cl)c1 455424 STAADGWVURKBFH-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA COc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1C 457436 AQAYARRCPYLZLM-UHFFFAOYSA-N 300.741 4.430 0 50 DIAA CO[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 609708 KHJLURTTWWTHPM-CQSZACIVSA-N 310.180 4.320 0 50 DIAA Cc1ccccc1CSCCNC(=O)c1ccc(Cl)cc1 2816951 ZWCSZACHIXUKJT-UHFFFAOYSA-N 319.857 4.312 0 50 DIAA CC(C)CCC[C@H](C)NC(=O)c1cccc(Br)c1 2991904 WXAVBLFZDVOGSM-LBPRGKRZSA-N 312.251 4.394 0 50 DIAA COc1cc(SC)ccc1C(=O)Nc1ccccc1Cl 4673049 MJSIUPOGINLOMQ-UHFFFAOYSA-N 307.802 4.323 0 50 DIAA CN(Cc1ccccc1)Cc1nc(-c2ccc(Cl)cc2)no1 7340049 ZPSKLYUYJQNWHC-UHFFFAOYSA-N 313.788 4.022 0 50 DIAA O=C(Nc1ccc(F)cc1)c1cccnc1NCc1ccccc1 20407014 WBHQIMVPIFCNTQ-UHFFFAOYSA-N 321.355 4.085 0 50 DIAA CC(C)(C)c1ccccc1OCCCCCCN1CCOCC1 23115465 BJMXGLILWDUEBL-UHFFFAOYSA-N 319.489 4.256 0 50 DIAA CCc1cc(C(=O)N2CCC(CCc3ccccc3)CC2)ccn1 91650705 KGADBTITIYLZQX-UHFFFAOYSA-N 322.452 4.129 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc2cccc(Br)c2n1 95802887 HJBMJXRHCHVNHN-UHFFFAOYSA-N 323.190 4.344 0 50 DIAA in-vitro C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 248377920 IBMZAHKIAAJREF-ZOVJPLRPSA-N 318.501 4.307 0 50 DIAA O=C(O)c1cc2ccccc2n1Cc1ccccc1C(F)(F)F 391895398 BJOTVJZVHDREPT-UHFFFAOYSA-N 319.282 4.407 0 50 DIAA Cc1cscc1NC(=O)NCc1cccc(OC2CC2)c1F 666421002 UWBUXXCPTHHJQA-UHFFFAOYSA-N 320.389 4.059 0 50 DIAA Cc1ccc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)cc1 825175483 FKJKLQPFMZQXNF-SFTDATJTSA-N 312.501 4.224 0 50 DIAA Fc1ccc(Cl)cc1-c1nccn1CC[C@H]1CCCOC1 1857675461 YVFDJNHAOSOBTP-GFCCVEGCSA-N 308.784 4.159 0 50 DIAA Cc1ccccc1[C@H](OC(=O)CCOC(C)C)c1ccccc1 2325712321 ISRFUGUWDQZPSC-HXUWFJFHSA-N 312.409 4.443 0 50 DIAA COc1ccccc1NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C 42007 NFBQBJNPBOTHQI-RNCFNFMXSA-N 314.212 4.225 0 50 DIAA CSc1ccccc1C(=O)Nc1ccc(Br)cc1 366597 OFYPHBMQGQGVIF-UHFFFAOYSA-N 322.227 4.423 0 50 DIAA CC(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 434148 AUMXZTFQXMRDHX-UHFFFAOYSA-N 304.708 4.246 0 50 DIAA CC1CCN(c2ccccc2NC(=O)c2ccc(F)cc2)CC1 558404 IAYIPDPMVNXZJJ-UHFFFAOYSA-N 312.388 4.314 0 50 DIAA CCc1ccc(-n2c(S)nnc2-c2ccccc2Cl)cc1 612280 SHQMONJQUCKKID-UHFFFAOYSA-N 315.829 4.439 0 50 DIAA Brc1cc(Br)c(Br)s1 1558394 SKDNDSLDRLEELJ-UHFFFAOYSA-N 320.831 4.036 0 50 DIAA Cc1nn2c(NC(C)C)c3c(nc2c1-c1ccccc1)CCC3 2226885 FTKGGDDYJKDDDL-UHFFFAOYSA-N 306.413 4.014 0 50 DIAA COc1ccc(CN[C@H](C)c2ccccc2)cc1Br 4657676 HBXXHQIKNJWXCA-GFCCVEGCSA-N 320.230 4.309 0 50 DIAA CC(C)CC(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1 9259213 YZCRCOQHXXPLAX-UHFFFAOYSA-N 317.433 4.125 0 50 DIAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C2CCC2)C1 12713671 FLHXVEUWLLPBAM-ZDUSSCGKSA-N 311.347 4.153 0 50 DIAA Cc1nc(C(F)(F)F)nc(-c2cnc3ccccc3c2)c1C 67850716 CFIYUNFYYUEXRS-UHFFFAOYSA-N 303.287 4.327 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1 72437666 JASICONQEVOGSV-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA Cc1cccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)c1 82230519 OESRRZJSICNEEQ-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA CCCOc1ccccc1N[C@@H](C)c1ccc(-n2cncn2)cc1 182098267 QPULRUGCRBDQFK-HNNXBMFYSA-N 322.412 4.229 0 50 DIAA CC(=O)Nc1cccc(NC(=O)NCC(C(C)C)C(C)C)c1C 194600461 GEWFAVMWAAGNOF-UHFFFAOYSA-N 319.449 4.003 0 50 DIAA CC(C)C(=O)Nc1ccc(N[C@@H](C)C[C@@H]2CCCCCN2)cc1 261779669 RQXLXELYKFQCHK-YJBOKZPZSA-N 317.477 4.004 0 50 DIAA CN[C@H](C)Cc1noc(-c2oc3c(ccc4ccccc43)c2C)n1 261851050 SSUZOQJWFQYTES-LLVKDONJSA-N 321.380 4.095 0 50 DIAA Cc1cc(-c2cccc([C@H](C)N3CCCC3)c2)nc(C)c1C(=O)O 534671669 IAYUSDPPSSJKKV-HNNXBMFYSA-N 324.424 4.220 0 50 DIAA Cc1ccnc2ccc(C(=O)Oc3cccc4[nH]ccc34)cc12 797073687 CJKYKKSTIIPBOB-UHFFFAOYSA-N 302.333 4.244 0 50 DIAA Fc1cc(-c2ccc(Cn3ccnc3)cc2)c2ncccc2c1 1243657527 NFULUNKDVJDAEM-UHFFFAOYSA-N 303.340 4.286 0 50 DIAA CCCCN(Cc1ccsc1)C(=O)c1ncoc1C1CC1 1506408226 QNBHRGOHGQEBQJ-UHFFFAOYSA-N 304.415 4.056 0 50 DIAA CC(C)n1cc([C@@H]2C[C@@H]2c2nc([C@H]3CCC(F)(F)C3)no2)cn1 2325779934 RSANJEQUMOBFIZ-DRZSPHRISA-N 322.359 4.021 0 50 DIAA CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1 120043 CVJGNNYDVQYHEO-UHFFFAOYSA-N 305.333 4.017 0 50 DIAA in-vitro CC(=O)c1cccc(NC(=O)CSc2ccc(Cl)cc2)c1 126610 BQCLBSJTKWIGLF-UHFFFAOYSA-N 319.813 4.273 0 50 DIAA COc1cc(Cl)c(C)cc1NC(=O)/C=C/c1ccccc1 145306 YFNRGBLVDLALFV-CMDGGOBGSA-N 301.773 4.309 0 50 DIAA COc1ccccc1C(=O)Nc1ccc2c3c(cccc13)CC2 295443 VAYFGJGHZIODQG-UHFFFAOYSA-N 303.361 4.199 0 50 DIAA CC(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 307620 VHXGVVYLQDHIPP-UHFFFAOYSA-N 300.745 4.415 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)[C@@H](C)Cc2ccccc2)cc1 451239 VHEYCWSZIUGSIR-HOTGVXAUSA-N 311.425 4.141 0 50 DIAA CCCCOC(=O)c1cccc(NC(=O)Oc2ccccc2)c1 1808017 PRLOXVIFQQIVPP-UHFFFAOYSA-N 313.353 4.254 0 50 DIAA biogenic CCc1cccc2c([C@@H](CC(=O)c3ccccc3)C(=O)O)c[nH]c12 2561585 SLRXORCPPZDEIL-MRXNPFEDSA-N 321.376 4.172 0 50 DIAA CCCCOC(=O)c1ccc(NC(=O)c2ccccc2F)cc1 2737684 OGVIVWQJZJVXRP-UHFFFAOYSA-N 315.344 4.035 0 50 DIAA CC1CCN(CCCOc2ccc(Cl)c(Cl)c2)CC1 3003296 GVIMNFBJIFOIFP-UHFFFAOYSA-N 302.245 4.494 0 50 DIAA O=c1c2ccc(-c3ccc(Cl)cc3)nc2[nH]n1-c1ccccc1 12377079 ZLEWFSDEZQLSHN-UHFFFAOYSA-N 321.767 4.034 0 50 DIAA C[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)c1ccccn1 13331892 CYFXDQGTGKZLMY-VIFPVBQESA-N 310.184 4.271 0 50 DIAA CC[C@@H](c1cccnc1)N(C)Cc1cc2c(cc1Cl)OCO2 65507927 MAXOMQPSHAEBIL-HNNXBMFYSA-N 318.804 4.047 0 50 DIAA N#CN(Cc1coc(-c2c(F)cccc2F)n1)c1ccccc1 119702859 MPLRYTIHJMTEEN-UHFFFAOYSA-N 311.291 4.107 0 50 DIAA Cc1cccc(F)c1NC(=O)N1CCC[C@@H]1c1ccc(O)cc1 930733464 ALBNAJGBKHDSRM-MRXNPFEDSA-N 314.360 4.209 0 50 DIAA CC(=O)c1cc(CN[C@H](C)CC(C)(C)c2ccccc2)n(C)c1 952973110 RJGRLVOSILQLSW-OAHLLOKOSA-N 312.457 4.074 0 50 DIAA CCC(=O)NCc1ccccc1-c1cc(Cl)ccc1OC 952974554 JKPVHPUAOVKQII-UHFFFAOYSA-N 303.789 4.042 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccc(Cl)c(C)c1)C2 1704316159 YLENAEGBZXHHKQ-AEFFLSMTSA-N 321.848 4.070 0 50 DIAA OC[C@@H](c1ccc(F)cc1)n1ccnc1-c1cc2ccccc2o1 1857727005 HQNSUQJPQOQBNN-INIZCTEOSA-N 322.339 4.017 0 50 DIAA CN(Cc1ccc(F)c(Cl)c1)C(=O)C1CC(C(F)(F)F)C1 1875293651 XTICTVBAJGQEKZ-UHFFFAOYSA-N 323.717 4.026 0 50 DIAA Cc1c2c(nc3ccccc13)CN([C@@H](C)[C@@H]1C[C@H]3CC[C@H]1C3)C2=O 2325823913 IIRJXGMJIJAIIZ-JKQORVJESA-N 320.436 4.324 0 50 DIAA COc1ccc(N2C(=O)CS[C@@H]2c2ccc(Cl)cc2)cc1 61932 BLCXKRDRGWGVGS-MRXNPFEDSA-N 319.813 4.127 0 50 DIAA CCOc1ccc(N2C(=O)c3ccccc3N[C@@]2(C)CC)cc1 87094 QSHHLIIVGYYBRG-LJQANCHMSA-N 310.397 4.284 0 50 DIAA Cn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21 109322 IMPWRUOKXVBOKH-UHFFFAOYSA-N 307.180 4.459 0 50 DIAA CC[C@H](C)c1ccc(NC(=S)N2C[C@H](C)O[C@H](C)C2)cc1 1460475 SBAVNJRBLYVRCF-MELADBBJSA-N 306.475 4.006 0 50 DIAA CC(C)c1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCCO4)cc1 1461065 QCYUHZXMAMTCQW-OAHLLOKOSA-N 323.392 4.055 0 50 DIAA O=C(Cc1coc2ccc3ccccc3c12)Nc1nccs1 2666663 GFCPFOLXOGNGQK-UHFFFAOYSA-N 308.362 4.224 0 50 DIAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 4216870 WYZDXEKUWRCKOB-YDSAWKJFSA-N 304.474 4.349 0 50 DIAA biogenic,investigational CC[C@H](O)c1nc2ccccc2n1Cc1ccccc1Cl 6745622 FWFKRVHJRZKDHQ-INIZCTEOSA-N 300.789 4.181 0 50 DIAA Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2s1 18158752 ZINUBXHFNNZJJX-UHFFFAOYSA-N 323.377 4.073 0 50 DIAA Fc1ccc(COc2ccc(CNc3ccccn3)cc2)cc1 19772660 KTJMFOVQJIITDV-UHFFFAOYSA-N 308.356 4.412 0 50 DIAA CCOc1ccccc1CN1CCN(c2cccc(C)c2C)CC1 55543324 MQCJONCLOGLXBC-UHFFFAOYSA-N 324.468 4.024 0 50 DIAA Cc1ccccc1-c1ncc(-c2nccn2C2CCCC2)cn1 67714439 YRUUZIISASHENI-UHFFFAOYSA-N 304.397 4.431 0 50 DIAA Cc1ccc([C@](C)(O)[C@@H](c2ccccc2)c2ccccn2)cc1 71767120 CIGLPRDDEJOFFY-SFTDATJTSA-N 303.405 4.430 0 50 DIAA O=C(Nc1c(F)cccc1F)N1CCCC[C@@H]1c1nccs1 96153258 XQTWVYPRPNOXNA-GFCCVEGCSA-N 323.368 4.180 0 50 DIAA COCc1cc(-c2ccc(OCc3ccccc3)c(F)c2)ncn1 97570767 ARBRUXWJBWLPQZ-UHFFFAOYSA-N 324.355 4.008 0 50 DIAA CC(=O)c1ccc(NCc2noc(-c3ccccc3C)n2)cc1C 135078825 ZQVFZKIBLRLHKD-UHFFFAOYSA-N 321.380 4.168 0 50 DIAA Cc1nc(C)c(C(=O)N(Cc2ccsc2)c2ccccc2)o1 174229900 UETZPGNIIGMJEK-UHFFFAOYSA-N 312.394 4.200 0 50 DIAA Cc1noc(C)c1NC(=O)N(C)[C@H](c1ccccc1)C(C)C 264856041 DKSGANRKZBGMPY-INIZCTEOSA-N 301.390 4.152 0 50 DIAA CCOC1CC(c2nc(Cc3ccc(C(C)C)cc3)no2)C1 288909209 GPYSATSVKVIWJH-UHFFFAOYSA-N 300.402 4.066 0 50 DIAA CS(C)(=O)=Nc1ccc(-c2ccsc2C(F)(F)F)nc1 1875294782 XFCOCSLZBSHFLU-UHFFFAOYSA-N 320.361 4.188 0 50 DIAA Cc1ccc2[nH]c(CN[C@H](c3ccncc3)C3CC3)cc2c1C 2325764735 RYEMKTRIKQRXQU-FQEVSTJZSA-N 305.425 4.421 0 50 DIAA CCCCc1nnc(NC(=O)c2csc(C)c2CC)s1 2325840623 IVDFDGYTVQXMRT-UHFFFAOYSA-N 309.460 4.065 0 50 DIAA O=C(O)c1cccc(Nc2nc(-c3cccs3)cs2)c1 88097 KFKBKYMILRZNTL-UHFFFAOYSA-N 302.380 4.313 0 50 DIAA O=C(O)c1ccccc1C(=O)c1ccc(Oc2ccccc2)cc1 190103 DIGYASCXPKODLJ-UHFFFAOYSA-N 318.328 4.408 0 50 DIAA CC[C@H](c1ccccc1)c1nc(-c2ccc(OC)c(OC)c2)no1 310950 PEHIBXOHTWHKQR-OAHLLOKOSA-N 324.380 4.296 0 50 DIAA Cc1ccc(S[C@@H](C)C(=O)NCCC2=CCCCC2)cc1 555059 RBJRICLDMYBHAC-HNNXBMFYSA-N 303.471 4.482 0 50 DIAA Cc1ccc(S[C@@H](C)C(=O)Nc2c(F)cccc2F)cc1 621285 AVUHNGKKSVCRTQ-NSHDSACASA-N 307.365 4.393 0 50 DIAA O=C(c1ccccn1)c1conc1-c1c(Cl)cccc1Cl 1386052 ACWTWVXQGPGKPT-UHFFFAOYSA-N 319.147 4.274 0 50 DIAA COC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1 1397270 FBCHZIWKCSMHST-UHFFFAOYSA-N 313.353 4.403 0 50 DIAA CO[C@@]1(C)C[C@@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1 1481765 ZGFASEKBKWVCGP-MGPUTAFESA-N 322.360 4.070 0 50 DIAA biogenic,in-man COc1cccc(OCCSc2nc3ccccc3s2)c1 2480181 JERZFNFTNJMUMN-UHFFFAOYSA-N 317.435 4.476 0 50 DIAA O=C(CSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 4284336 FASYQUFUIKKANZ-UHFFFAOYSA-N 320.797 4.086 0 50 DIAA CC[C@H](C)c1ccccc1NC(=O)c1ccc2c(c1)OCCO2 4868939 QZEAUXUURIBGDT-ZDUSSCGKSA-N 311.381 4.224 0 50 DIAA C/C=C/c1ccc(OCCN2C[C@@H](C)C[C@@H](C)C2)c(OC)c1 4885437 NKDRALPQPHEJJV-AXHPFZFWSA-N 303.446 4.085 0 50 DIAA CN(Cc1ccc(Cl)c(Cl)c1)C[C@@H](O)c1ccccc1 23279917 SMLAUWGKCMEACW-MRXNPFEDSA-N 310.224 4.159 0 50 DIAA CC(C)c1cc(C2CCN(Cc3cc(F)cc(F)c3)CC2)n[nH]1 67741834 CEXFJKJRKCQKLF-UHFFFAOYSA-N 319.399 4.191 0 50 DIAA O=C(CC[C@H]1CCOC1)N1CCCC[C@@H]1c1cccc(Cl)c1 240321539 FAEICZMTTPJEJX-WMLDXEAASA-N 321.848 4.210 0 50 DIAA Cc1nccnc1[C@H](C)N[C@@H](C)c1oc2ccc(F)cc2c1C 241447029 NQPBLLCMERHWRJ-STQMWFEESA-N 313.376 4.391 0 50 DIAA Cc1ccc([C@@H](C)NC[C@H](CO)Cc2ccccc2C)cc1C 2325842104 OGRLKWAPJLFXGX-RTBURBONSA-N 311.469 4.114 0 50 DIAA Cc1cc(C)c(-c2csc(NC(=O)c3ccncc3)n2)c(C)c1 3560707 RFUKJHFXBGDHNJ-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1 4700092 XXNPYQPGAIUJPU-UHFFFAOYSA-N 303.833 4.347 0 50 DIAA Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12 5730084 QLIMABFWQMLFPF-UHFFFAOYSA-N 320.266 4.493 0 50 DIAA CC(C)Cc1cn[nH]c1[C@H]1CCCN(Cc2ccccc2F)C1 19792508 HRXCKJQKTGGVOT-INIZCTEOSA-N 315.436 4.127 0 50 DIAA Cc1scc(-c2nc([C@@H]3CCOC3)no2)c1-c1ccccc1 96154001 CFZYDDLTHCGXLX-CYBMUJFWSA-N 312.394 4.277 0 50 DIAA COc1ccc(C)cc1NCc1ncc(-c2ccccc2F)o1 174293707 FYXXNRIGZWIQEJ-UHFFFAOYSA-N 312.344 4.410 0 50 DIAA CC(C)Cn1cncc1CN1CCCCC[C@H]1c1ccco1 244899922 ZTBRERNJBCWYSS-KRWDZBQOSA-N 301.434 4.249 0 50 DIAA c1cncc(CN(Cc2cc(C3CCCCC3)no2)C2CC2)c1 1506398010 REZYYFBAIDCZCP-UHFFFAOYSA-N 311.429 4.282 0 50 DIAA O=C([C@@H]1CC[C@H]1c1ccccc1)N1CCC[C@@]2(CC1)CC2(F)F 1875404570 MYSSJOYPXXRIPR-LZLYRXPVSA-N 319.395 4.218 0 50 DIAA C[C@@H](OC(=O)C[C@@H](O)c1ccccc1)c1cccc(Cl)c1F 2325853036 BAGUDRCUMHSWOQ-IAQYHMDHSA-N 322.763 4.207 0 50 DIAA Cc1cc(C)c(NC(=O)[C@H]2CCCN2CCC(C)C)c(C)c1 31404 NDTLIXTXZSLPIO-QGZVFWFLSA-N 302.462 4.061 0 50 DIAA CC[C@H](Sc1ccccn1)C(=O)Nc1ccc(Cl)cc1 299346 CHXFMVVYBXJKOW-ZDUSSCGKSA-N 306.818 4.244 0 50 DIAA Cc1cccc(C(=O)NC(=S)Nc2cccc3ccccc23)c1 361215 YWAFKWTZHAAIGR-UHFFFAOYSA-N 320.417 4.275 0 50 DIAA O=C(/C=C/c1ccc(Br)cc1)Nc1cccc(F)c1 476610 FOFABDOQSCNGLD-RMKNXTFCSA-N 320.161 4.240 0 50 DIAA COC(=O)c1cc2oc(-c3cccc(C(F)(F)F)c3)cc2[nH]1 2531972 YGUVAHIELMPEEI-UHFFFAOYSA-N 309.243 4.233 0 50 DIAA O=C1Nc2ccccc2/C1=C/NCc1ccc(Cl)c(Cl)c1 3877184 SYMINNLSRLWBBP-XFXZXTDPSA-N 319.191 4.076 0 50 DIAA CC(C)n1ncc2c1N=C(O)C[C@@H]2c1c(F)cccc1Cl 71279373 NLUOSNBNZCHZPM-VIFPVBQESA-N 307.756 4.380 0 50 DIAA CC(C)c1nc(CN2CCCC[C@@H]2CCc2ccccn2)co1 97609950 KDIAYMMHMRJENR-GOSISDBHSA-N 313.445 4.180 0 50 DIAA Cc1ccc(-c2cncc(C(=O)N[C@@H](C)C3CCCC3)c2)cc1 622372820 YSQYTXPMFQPQRX-HNNXBMFYSA-N 308.425 4.366 0 50 DIAA CCCc1nc(C)c(C(=O)N2CC[C@H](CC(C)(C)C)C2)s1 622673711 UOOBXDAKXLPGME-CYBMUJFWSA-N 308.491 4.302 0 50 DIAA C[C@@H]1CCN(C(=O)c2cc(Cl)nc(Cl)c2)CC12CCC2 771330003 CHDIWMATHUFJRR-SNVBAGLBSA-N 313.228 4.041 0 50 DIAA O=C(Nc1cc(Cl)c(O)cc1F)c1ccc2c(c1)CCCC2 805256918 JTJFQKGNQWCPKA-UHFFFAOYSA-N 319.763 4.316 0 50 DIAA C=CC(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1Cl 1875384530 RZWWIHUNRVKCRX-VIFPVBQESA-N 306.818 4.135 0 50 DIAA CC[C@H](C(=O)Nc1cncnc1C(C)C)c1cccc(Cl)c1 2325782511 CHRWZQBAFKVOIT-AWEZNQCLSA-N 317.820 4.386 0 50 DIAA COc1nc(Cl)cc(C)c1C(=O)Nc1c(C)cc(C)cc1C 95133 UNIBMPRDXVQEEP-UHFFFAOYSA-N 318.804 4.230 0 50 DIAA O=C(Nc1ccccc1Cl)N1CCCC[C@@H]1c1cccnc1 205582 PRZAHXMFXWAYGM-MRXNPFEDSA-N 315.804 4.494 0 50 DIAA biogenic CCc1nnc(NC(=O)c2sc3ccccc3c2Cl)s1 314186 CFLZDSDKRJBOAW-UHFFFAOYSA-N 323.830 4.221 0 50 DIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCCC1=CCCCC1 433710 MESMGSXFCZLHGO-AWEZNQCLSA-N 321.848 4.422 0 50 DIAA Cc1ccc(C(NC(=O)C(F)(F)F)c2ccc(C)cc2)cc1 437821 RMNYQMAPEYWCBG-UHFFFAOYSA-N 307.315 4.071 0 50 DIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC1CCCCCC1 476297 ZORGBFBWSHUFAR-ZDUSSCGKSA-N 309.837 4.255 0 50 DIAA Cc1cc(Cl)cc(Cl)c1CNC(=O)c1ccccc1F 1108312 SQCCZNPYGBSYAT-UHFFFAOYSA-N 312.171 4.371 0 50 DIAA Cc1cc2ncn(CCOc3ccc4c(c3)CCC4)c2cc1C 2881459 XEXKMGPPJIZTQJ-UHFFFAOYSA-N 306.409 4.221 0 50 DIAA Cc1ccn2cc(-c3ccc(NCc4ccccn4)cc3)nc2c1 32593239 RCEZXIFVYYJISU-UHFFFAOYSA-N 314.392 4.317 0 50 DIAA O=C(Nc1ccc(Br)cc1F)OCc1ccccc1 57353723 LLJQQOWOFLHSCH-UHFFFAOYSA-N 324.149 4.337 0 50 DIAA COc1ccc(Cn2ccnc2-c2ccnc3ccccc23)cc1 65507641 VNYSDVNVMXTXEH-UHFFFAOYSA-N 315.376 4.155 0 50 DIAA CCc1nn2c(-c3ccccn3)ccnc2c1-c1ccc(F)cc1 71376496 NBGCDTTVUSTFEL-UHFFFAOYSA-N 318.355 4.160 0 50 DIAA O=C1C[C@@H](c2ccc(Cl)cc2)c2cnn(C3CCCC3)c2N1 72140670 AJEBGSVEVXUZTN-AWEZNQCLSA-N 315.804 4.126 0 50 DIAA CC(C)c1cc(N2C[C@H]3CC=CC[C@H]3C2)nc(C(F)(F)F)n1 72163088 WJUNFXIDMQKCRC-TXEJJXNPSA-N 311.351 4.021 0 50 DIAA CC(C)(C)OC(=O)n1ccnc1-c1ccc(Br)cc1 80820033 HVXAVAYCHCHGSS-UHFFFAOYSA-N 323.190 4.096 0 50 DIAA CC[C@@H](NC[C@H](O)c1ccc(Cl)cc1)c1ccc(OC)cc1 121005136 BVCHCKJVYBHPKK-MSOLQXFVSA-N 319.832 4.123 0 50 DIAA CC(C)(C)c1cc(COC(=O)CCCc2ccccc2)no1 225690505 NHKOQMJFYHEBRV-UHFFFAOYSA-N 301.386 4.038 0 50 DIAA O=C(NC[C@@H]1CCCC(F)(F)C1)c1csc2c1CCCC2 225720487 VCBXIKIKNLBRCI-LLVKDONJSA-N 313.413 4.182 0 50 DIAA C[C@@]12CC[C@H]3[C@H]1[C@H]1[C@H]4[C@@H]5[C@@H]([C@H]6CC[C@H]7[C@@H]6[C@H]5[C@@]1(C)[C@H]72)[C@@](C)(CO)[C@H]34 257359318 ZOJXASUZKZYQPH-UDWUJWHJSA-N 324.508 4.061 0 50 DIAA Cc1cc(C(=O)N[C@@H](c2cccc(Cl)c2)C2CCCC2)no1 434332839 CDCWAQGENUABEQ-MRXNPFEDSA-N 318.804 4.298 0 50 DIAA Cc1cccc(F)c1C(=O)N[C@@H](CC(C)(C)C)c1cccnc1 670455908 QXQBLJYZAFPBCG-INIZCTEOSA-N 314.404 4.436 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(C(=O)c1c(C)cccc1Cl)C2 1704299076 MMJVYVJCKPBSJU-CRAIPNDOSA-N 321.848 4.070 0 50 DIAA O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 1632 WDRYRZXSPDWGEB-UHFFFAOYSA-N 321.163 4.090 0 50 DIAA biogenic,world CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(C)=O)cc12 45218 NLTDUPZYZQRUTN-UHFFFAOYSA-N 324.332 4.202 0 50 DIAA biogenic O=C(Nc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1 75623 SDLHRUDTCAGBLQ-UHFFFAOYSA-N 316.360 4.191 0 50 DIAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccs1 317102 MFTIGMUEIADPNR-UHFFFAOYSA-N 306.818 4.254 0 50 DIAA Cc1cccc(OCCC(=O)Nc2ccc(Cl)cc2F)c1 455359 WFJJFHPLPXVUIM-UHFFFAOYSA-N 307.752 4.195 0 50 DIAA Cc1ccccc1CSc1nnc(-c2ccc(F)cc2)n1C 615107 ATQIAKYJFULMGR-UHFFFAOYSA-N 313.401 4.222 0 50 DIAA O=C(Nc1nnc(CCC2CCCCC2)s1)c1cccs1 618248 DJYCTTNHKTZWBI-UHFFFAOYSA-N 321.471 4.365 0 50 DIAA S=c1nc(SCCOc2ccccc2)[nH]c2ccccc12 2946233 CIILIUMQOVRJCX-UHFFFAOYSA-N 314.435 4.463 0 50 DIAA CCOc1ccccc1OCCCOc1ccc(C)cc1OC 2984193 JBLDMUALHCLQPU-UHFFFAOYSA-N 316.397 4.250 0 50 DIAA COc1cc(-c2cccs2)cc2c1OCCN(CC(C)C)C2 12040902 AQKFSQLGDSGQER-UHFFFAOYSA-N 317.454 4.274 0 50 DIAA CC(C)(C)C(=O)Nc1ccccc1Oc1ccsc1C(=O)O 12855710 MUHGSIAEACXZFR-UHFFFAOYSA-N 319.382 4.223 0 50 DIAA Cc1cccc(NC(=O)c2sc(-c3cccnc3)nc2C)c1C 16652231 WMDDNISOLILXHC-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA FC(F)(F)CCCN1CCO[C@H](CCCc2ccccc2)C1 65370201 KABJRJLBWTZLFC-MRXNPFEDSA-N 315.379 4.053 0 50 DIAA Cc1cc(C[C@@H](C)n2ccnc2-c2ccc(Cl)s2)[nH]n1 72421451 LMTQHMAXBRKXQH-SNVBAGLBSA-N 306.822 4.100 0 50 DIAA O=C(Nc1ccc(F)c(F)c1)c1nc(-c2ccccc2)cs1 170615191 LHPUOGRAJNHWPQ-UHFFFAOYSA-N 316.332 4.341 0 50 DIAA COc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 248330727 GEIYLFMTMKRVAC-NSOKGPEJSA-N 300.442 4.221 0 50 DIAA CN1c2ccccc2C(=O)N[C@H]1c1ccc(-c2cccs2)cc1 639405286 UZSBYHRCGKGTCC-GOSISDBHSA-N 320.417 4.294 0 50 DIAA O=C(Nc1cnc2c(c1)CCC2)[C@@]12CCCC[C@H]1CC(F)(F)C2 1875328853 OUXBYFFGTZXKLE-SUMWQHHRSA-N 320.383 4.115 0 50 DIAA CC[C@H](C)c1ccccc1NC(=O)c1ccc(NC(C)=O)cc1 303537 UBROEMQXHRFROU-ZDUSSCGKSA-N 310.397 4.411 0 50 DIAA CCOc1cccc(-c2cc(C(=O)O)c3cccc(C)c3n2)c1 373556 PBBWHAXIWWWXIL-UHFFFAOYSA-N 307.349 4.307 0 50 DIAA O=C(CSc1nc2ccccc2s1)NC1CCCCCC1 554459 JRERUYXNTKGFKJ-UHFFFAOYSA-N 320.483 4.227 0 50 DIAA Cc1sc(NC(=O)C(F)(F)F)nc1-c1ccc(Cl)cc1 1790992 MOTDAXGQUPWHQL-UHFFFAOYSA-N 320.723 4.273 0 50 DIAA Clc1cccc(CN2CCC[C@H](Nc3ccccc3)C2)c1 12307619 KGIAAEFPASUGCU-SFHVURJKSA-N 300.833 4.417 0 50 DIAA Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3C2CCCC2)cc1C 72117893 KKIFNQGBADSWBO-INIZCTEOSA-N 309.413 4.089 0 50 DIAA Oc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3OCC[C@H]23)c1 103466923 YUWRHOPLLNSCDE-XOKHGSTOSA-N 301.773 4.290 0 50 DIAA CCCCc1noc(CNc2ccccc2N2CCCCC2)n1 128494120 LXKHJQRVOJUXMF-UHFFFAOYSA-N 314.433 4.015 0 50 DIAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(Cl)c(C)c2)c1 244333671 XPLYNKZAGWHNMP-UHFFFAOYSA-N 309.818 4.066 0 50 DIAA c1cncc(-c2cc(CN3CCCCC[C@H]3c3ccco3)on2)c1 244899459 ZKFVNHZAXCDZFD-SFHVURJKSA-N 323.396 4.447 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)N[C@@H]2CCCC[C@H]2C)cc1 252444533 XKGXOYNSRRMZPC-JKIFEVAISA-N 304.434 4.024 0 50 DIAA O=C(NCC[C@H](c1ccc(F)cc1)c1ccco1)C1CC=CC1 670466119 GSDFQURBVUUIQM-QGZVFWFLSA-N 313.372 4.023 0 50 DIAA O=C1Nc2ccccc2C(C2CCCC2)=N[C@@H]1Cc1ccccc1 1615058575 RBDGMTYHPGKYGV-LJQANCHMSA-N 318.420 4.229 0 50 DIAA O=C(NCCc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 349990 RWWDYXRFIZWOCW-UHFFFAOYSA-N 312.171 4.105 0 50 DIAA CCOC(=O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1 1197464 NPFLMJUIGXWYQP-UHFFFAOYSA-N 319.364 4.064 0 50 DIAA Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1 2532546 SPVJKUIEENHMCT-UHFFFAOYSA-N 304.180 4.428 0 50 DIAA CC[C@H](C)NC(=O)c1ccc(COc2ccccc2Cl)cc1 2754476 VNRDIADZIQHDTQ-ZDUSSCGKSA-N 317.816 4.447 0 50 DIAA CCOc1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 3472858 LTHULEDOLKDKOY-LBPRGKRZSA-N 319.788 4.145 0 50 DIAA CC(C)(C)c1nnc(NC(=O)c2cccc3ccccc23)s1 8767152 QGHVYHJCWKCFLO-UHFFFAOYSA-N 311.410 4.241 0 50 DIAA CCCCc1cn(C2CCN([C@H]3CCCC(C)(C)C3)CC2)nn1 48214462 NBFOEVOVYYTLQT-SFHVURJKSA-N 318.509 4.226 0 50 DIAA O=C(CCC(F)(F)F)N(Cc1ccoc1)C1CCCCC1 173757510 ORQCDMKUWDKOBZ-UHFFFAOYSA-N 303.324 4.283 0 50 DIAA Cc1cc(C)c(NCc2nnc(C(C)C)o2)cc1Br 186020600 KUMBWRGUXPFDSN-UHFFFAOYSA-N 324.222 4.184 0 50 DIAA O=C(c1coc(C2CCC2)n1)N1CCCC[C@H]2CCCC[C@@H]21 252494210 NOLQXQMHNAGDKO-CJNGLKHVSA-N 302.418 4.127 0 50 DIAA O=C(c1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl 261494801 HVHBSEZENNVDFQ-UHFFFAOYSA-N 303.642 4.124 0 50 DIAA Cc1ncc(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)s1 426953748 KVFKVDYCYMZVGW-UHFFFAOYSA-N 317.801 4.352 0 50 DIAA C[C@H](CC(C)(C)C)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1 1875332658 CVJUPVIXGVJTMA-XUJVJEKNSA-N 320.399 4.185 0 50 DIAA O=C(/C=C/c1ccc(-c2ccccc2)cc1)NCc1cccnc1 61917 KBMJVQIBDHOTTQ-JLHYYAGUSA-N 314.388 4.078 0 50 DIAA Cc1cc(Cl)ccc1OCC(=O)NCCC1=CCCCC1 143596 WAJNSYHHIWFHBN-UHFFFAOYSA-N 307.821 4.034 0 50 DIAA O=C(O)c1sccc1OCc1ccc(Cl)cc1Cl 169877 SVSXLWLNEZRAIY-UHFFFAOYSA-N 303.166 4.332 0 50 DIAA O=C(Cc1ccccc1)Nc1nc2c(Cl)cccc2s1 273541 NJIYMNLPJUIFIX-UHFFFAOYSA-N 302.786 4.131 0 50 DIAA O=C(C[C@@H](c1ccccc1)c1ccc(Cl)cc1)N1CCCO1 12574062 FBQGGYPXABOQCB-KRWDZBQOSA-N 315.800 4.026 0 50 DIAA CC(C)(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 21997414 ORLKRFYFNMCQIG-UHFFFAOYSA-N 300.198 4.086 0 50 DIAA Cc1nc(C(=O)N(C)Cc2ccc(-c3ccccc3)cc2)cs1 69343661 HUGGBBIDNSGJQM-UHFFFAOYSA-N 322.433 4.391 0 50 DIAA O=C(Nc1ccc2ncsc2c1)N1CCC[C@@H]1c1ccco1 116484401 DDKOEZSPOPXNSK-CYBMUJFWSA-N 313.382 4.258 0 50 DIAA CCc1cc(C(=O)N(CC)[C@@H](C)c2cccnc2)oc1CC 126193311 JOWYCAQAOUVESA-ZDUSSCGKSA-N 300.402 4.023 0 50 DIAA CCCCN(CCCC)C(=O)c1coc(Br)c1 130655511 OOCFQNNNRYOEND-UHFFFAOYSA-N 302.212 4.085 0 50 DIAA C[C@@H](NC[C@H]1CC=CCC1)c1noc(-c2ccc(Cl)cc2)n1 170687335 IAPFUAGYYDXUDF-OLZOCXBDSA-N 317.820 4.397 0 50 DIAA Cc1ccc([C@@H]2CCCN2c2nnc(-c3ccccn3)s2)cc1 225585133 KMMYWKBXKPWKDT-INIZCTEOSA-N 322.437 4.250 0 50 DIAA Cc1nnc([C@H](C)N[C@H](C)c2ccc(CC(C)C)cc2)s1 253392352 GNYOEYRLBWPPSI-OLZOCXBDSA-N 303.475 4.457 0 50 DIAA CCCCN(C(=O)c1c(C)ncnc1C)C1CCCCCC1 952872792 CGWCJDTYSJYTOV-UHFFFAOYSA-N 303.450 4.059 0 50 DIAA Cc1c(Br)cc(C(=O)N2CCCCC2)c(C)c1C 167619 AGPSCLFMHAUYFN-UHFFFAOYSA-N 310.235 4.000 0 50 DIAA O=C1S/C(=C\c2ccccc2)C(=O)N1Cc1ccc(F)cc1 1011147 NFSIMQAJJFWONM-GDNBJRDFSA-N 313.353 4.062 0 50 DIAA c1ccc(-c2ccccc2OCCSc2ncccn2)cc1 2845294 YUPKTCWGFZZTKJ-UHFFFAOYSA-N 308.406 4.315 0 50 DIAA COc1cccc(OCCCCOc2ccc(C)cc2OC)c1 2983582 YPHNZIWTSQYUPA-UHFFFAOYSA-N 316.397 4.250 0 50 DIAA CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1[N+]#N 3861466 DKPBKNZQVUOHRQ-UHFFFAOYSA-O 312.349 4.221 0 50 DIAA c1ccc(CSc2nc3nccc(-c4ccccc4)n3n2)cc1 4736761 CEWYOSBCMOBHPW-UHFFFAOYSA-N 318.405 4.084 0 50 DIAA O=C(Nc1ccc(Br)cc1Cl)c1cccs1 4869905 UGUUKKIMEXDPRS-UHFFFAOYSA-N 316.607 4.416 0 50 DIAA Cc1ccc([C@H](C)CCN2CCN(c3ccc(F)cc3)CC2)o1 5031901 ZECOJURMMLMNFK-OAHLLOKOSA-N 316.420 4.043 0 50 DIAA c1ccc(-c2ccc(Cc3nc(-c4ccncc4)no3)cc2)cc1 6698101 LJIDAPRMZNBQJV-UHFFFAOYSA-N 313.360 4.389 0 50 DIAA Fc1ccc(-c2noc(COc3cccc(Cl)c3)n2)cc1 6729045 SBYGMBBNDBQTFQ-UHFFFAOYSA-N 304.708 4.108 0 50 DIAA CCc1ccc(-c2nc(NC(=O)c3ccncc3)sc2C)cc1 16603545 QTTXZDSBABLGCF-UHFFFAOYSA-N 323.421 4.328 0 50 DIAA COc1ccc(CC[C@@H](C)Nc2cc(OC)ccc2OC)cc1 23282475 DVLVHOPGFKXMPE-CQSZACIVSA-N 315.413 4.146 0 50 DIAA Cc1cc([C@H]2CCCN2C(=O)Nc2cccc(Cl)c2C)on1 47326087 MGNAFUWGHLGYCI-CQSZACIVSA-N 319.792 4.314 0 50 DIAA CC[C@@](C)(NCc1ccc(OC)c(Cl)c1)c1nccs1 174419755 JUUIGEHJBAFNJQ-OAHLLOKOSA-N 310.850 4.220 0 50 DIAA CN(Cc1ccc([C@H]2CCCO2)s1)C1Cc2ccccc2C1 215538850 HKGNMPLTRKBOCX-GOSISDBHSA-N 313.466 4.199 0 50 DIAA C[C@H](NC(=O)c1coc(CC2CC2)n1)c1cccc2ccccc12 225384926 ZSSXMCDLSMOEBP-ZDUSSCGKSA-N 320.392 4.271 0 50 DIAA C[C@]12CC[C@H]3[C@@]1(C)C[C@@]32C(=O)Nc1cccc(C(F)(F)F)c1 253596396 QUGPFRCQTQGUTC-UKMLZYKCSA-N 309.331 4.470 0 50 DIAA Cc1cc([C@@H](C)Nc2ccc(-c3cn4c(n3)CCCC4)cc2)no1 285420804 YDMIYSPSWIUYIZ-CQSZACIVSA-N 322.412 4.356 0 50 DIAA CC(C)n1ccnc1SCc1csc(-c2ccccn2)n1 298081707 PDTZJFLBIWJXTA-UHFFFAOYSA-N 316.455 4.275 0 50 DIAA CCC1CCC([C@@](C)(O)CNCc2ccc3c(c2)CCC3)CC1 2325842120 OSMZCSGXFYTVKE-LFNLJPBCSA-N 315.501 4.232 0 50 DIAA COc1ccc2nc(SCCc3ccccc3)nc(C)c2c1 104865 PNNJQOQQKDGZQT-UHFFFAOYSA-N 310.422 4.282 0 50 DIAA Brc1ccc(-c2ccccc2)c(Br)n1 331288 UISUYDGTYFTMIS-UHFFFAOYSA-N 312.992 4.274 0 50 DIAA CCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1C 333028 VZOQJPHLRMSXMN-UHFFFAOYSA-N 306.365 4.059 0 50 DIAA C[C@@H](NC(=O)c1sc2ccccc2c1Cl)c1ccncc1 1054511 VNUXJOIGFDLSTB-SNVBAGLBSA-N 316.813 4.441 0 50 DIAA Cc1cc(OCc2ccc(F)cc2)c2c(C)c(C)c(=O)oc2c1 1165229 HMCWSPWQKMPVFT-UHFFFAOYSA-N 312.340 4.436 0 50 DIAA CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 1530707 USSIQXCVUWKGNF-KRWDZBQOSA-N 309.453 4.292 0 50 DIAA biogenic,fda CCc1cccc(CC)c1NC(=O)COc1cc(C)ccc1C 3606976 XKRQLSWEKCXLAT-UHFFFAOYSA-N 311.425 4.446 0 50 DIAA C[C@@H](Cc1ccccc1)NC(=O)Cc1cccc2ccccc12 4917032 PXXDHBTZBHBBDE-INIZCTEOSA-N 303.405 4.130 0 50 DIAA CC(=O)N1c2ccccc2C[C@@H](N2CCCCC2)c2ccccc21 5480928 LGRLWLTYDLWDCA-OAQYLSRUSA-N 320.436 4.454 0 50 DIAA CC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 5495830 VWDBAUPZDUJMIH-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA CC[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 27517778 GQHYKMYMSVJXJM-MDMHHNQBSA-N 300.442 4.389 0 50 DIAA in-vitro CC/C=C\CCc1c(-c2ccccc2)ncn1C[C@H]1CCN(C)C1 65396846 RZLJEPYFGUSSIL-XDXAGZTOSA-N 323.484 4.401 0 50 DIAA Cc1cc(C(=O)N2CCC(F)(F)CC2)c2cc(Cl)ccc2n1 97402330 ZPCACAOKJIXRFU-UHFFFAOYSA-N 324.758 4.068 0 50 DIAA OC[C@H]1CC[C@H](N(Cc2ccccc2)Cc2ccccc2)CC1 113926009 XYZFHMPDCNIBGW-OYRHEFFESA-N 309.453 4.240 0 50 DIAA Cc1cc(O)ccc1NC(=O)c1csc(-c2cccs2)n1 156495390 GSWNSZIENYBTSS-UHFFFAOYSA-N 316.407 4.138 0 50 DIAA Cc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C)cc1 216172738 AATQCYLVVOFJHL-IRWQIABSSA-N 324.449 4.176 0 50 DIAA Fc1cc(C(F)F)c(Br)cc1Br 263624958 VOTQZVXPSJALCV-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA CC(C)c1ccccc1C(=O)Nc1cccc([C@@H](C)C(=O)O)c1 851605563 CYHYQMAOPYGPPM-CYBMUJFWSA-N 311.381 4.250 0 50 DIAA C[C@H]1Oc2ccccc2CN[C@@H]1c1ccccc1Br 1775973700 XOAJUHYLZYKUCT-BZNIZROVSA-N 318.214 4.061 0 50 DIAA CC[C@@H](C)N(CC)C(=O)c1cccc(-c2ccc(F)cc2)n1 2325875292 MMNXWDJYIVYTCB-CYBMUJFWSA-N 300.377 4.148 0 50 DIAA CC(C)(C)C(=O)Nc1scc(-c2cccs2)c1C(=O)O 227463 GTBLERVDVYDGCK-UHFFFAOYSA-N 309.412 4.159 0 50 DIAA O=C(NCCc1ccccc1)/C(=C/c1ccco1)c1ccccc1 331369 VYXHAUOSETXWSN-CAPFRKAQSA-N 317.388 4.179 0 50 DIAA CCc1cc(=O)oc2c(C)c(OC(=O)C3CCCCC3)ccc12 858449 QOPGOHCZLYBZET-UHFFFAOYSA-N 314.381 4.150 0 50 DIAA O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cccnc1 1054643 BSEPVYLWWGAWBA-UHFFFAOYSA-N 315.785 4.111 0 50 DIAA O=C(Nc1ccc(F)cc1)[C@H]1[C@@H](c2ccccc2)C1(Cl)Cl 2181537 VOXPGTVEUOUZQV-ZIAGYGMSSA-N 324.182 4.352 0 50 DIAA COCCCNCCCCOc1cc(C)ccc1C(C)(C)C 4845234 GFMKDMLGSHHQHS-UHFFFAOYSA-N 307.478 4.078 0 50 DIAA COc1cccc(-c2noc(-c3ccc(OC(C)C)cc3)n2)c1 8570372 XATMFWQSXOMRPI-UHFFFAOYSA-N 310.353 4.199 0 50 DIAA Cc1ccc(CN2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)o1 12076333 OXLKEJBDQSLVKG-OAHLLOKOSA-N 317.816 4.336 0 50 DIAA CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O 12496441 XEBKSQSGNGRGDW-CJWPDFJNSA-N 314.466 4.050 0 50 DIAA endogenous,in-man Clc1ccc(CCNCc2ccc3c(c2)OCO3)c(Cl)c1 19891587 DGTZMWIAMMACJX-UHFFFAOYSA-N 324.207 4.054 0 50 DIAA CCc1cc(CCCN[C@H]2CCC[C@H]2Cc2ccccc2)on1 242178857 XBMNZHBUKZOYRA-PXNSSMCTSA-N 312.457 4.171 0 50 DIAA C[C@@]12CC[C@H]3[C@H]1[C@@H]1[C@H]4[C@@H]5[C@@H]([C@H]6CC[C@H]7[C@@H]6[C@H]5[C@@]1(C)[C@H]72)[C@@](C)(CO)[C@H]34 257359320 ZOJXASUZKZYQPH-YOQBYBNDSA-N 324.508 4.061 0 50 DIAA O=C(CCC1CCCC1)Nc1ccc(OC[C@H]2CCCO2)cc1 502069008 PVTJPLPRDVYNBW-GOSISDBHSA-N 317.429 4.153 0 50 DIAA Clc1ccccc1C1(N[C@H]2CCN(c3ccccc3)C2)CC1 1506398548 DYEDGGCHZWCFQU-HNNXBMFYSA-N 312.844 4.198 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)O[C@H]1CCC[C@H]1c1cccnc1 2325743028 VXVMPIJVFIDIAQ-ITGUVEJCSA-N 311.356 4.113 0 50 DIAA CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc(Cl)cc2)c1C 141872 PPMOOBOFWGQFGC-UHFFFAOYSA-N 303.789 4.212 0 50 DIAA Clc1ccc2nc(-c3ccc(Br)cc3)cn2c1 198439 AYRHYFIXKCKMIK-UHFFFAOYSA-N 307.578 4.417 0 50 DIAA in-vitro COc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(C)cc1 226941 AODCMTMDNAGTHN-JXMROGBWSA-N 301.773 4.309 0 50 DIAA CC(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1 457369 OVMDJBVYYJVGMQ-UHFFFAOYSA-N 314.724 4.039 0 50 DIAA C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc2ccccc2c1 460803 ULVOENHKZGQYBJ-CYBMUJFWSA-N 309.340 4.385 0 50 DIAA CC(=O)c1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1 613099 QHYZLADUWAFPGP-UHFFFAOYSA-N 310.378 4.462 0 50 DIAA Cc1c(Cl)cccc1NC(=S)N1CCc2ccccc2C1 13497428 GWWZHPOUDHVWPE-UHFFFAOYSA-N 316.857 4.404 0 50 DIAA COCC[C@@H]1CCCCN1Cc1nc(-c2ccsc2)oc1C 14952370 SZWOXAJDLBAOGH-HNNXBMFYSA-N 320.458 4.103 0 50 DIAA COc1ccccc1CCNC(=O)Nc1cccc(Cl)c1C 17054818 DRYRTNZOVFNFHA-UHFFFAOYSA-N 318.804 4.021 0 50 DIAA C[C@H]1CCC[C@@H](C)N1C(=O)C(C)(C)Oc1ccc(Cl)cc1 18094154 VZWDDHKVUYNTOD-BETUJISGSA-N 309.837 4.287 0 50 DIAA CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 253591605 FDWIVGHPYKMNRS-WLUMXPDVSA-N 302.458 4.269 0 50 DIAA C[C@H](N[C@H](C)c1ccc(Br)cn1)c1ccccc1 279631424 BVDOQWROGFRTOT-NWDGAFQWSA-N 305.219 4.256 0 50 DIAA Clc1ccc2ccc(N3CC[C@@H](Cc4ccncc4)C3)nc2c1 2325742003 XRODNMJQFWFMMX-HNNXBMFYSA-N 323.827 4.352 0 50 DIAA O=C(CSc1ccccc1C(=O)O)c1ccc(Cl)cc1 164898 SWPTTWQFPBNDMV-UHFFFAOYSA-N 306.770 4.013 0 50 DIAA CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccccn2)no1 469601 BIPSDLVHLPWLLF-UHFFFAOYSA-N 315.760 4.099 0 50 DIAA Cc1ccc2[nH]c3c(c2c1)CC[C@@H]1C3=NN[C@@H]1c1ccccc1 4828717 GWIDCPBCWUJHMS-MAUKXSAKSA-N 301.393 4.087 0 50 DIAA CN(C)c1ccc([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc1 4840254 UUMNIFQWCWCSTM-GOSISDBHSA-N 316.404 4.380 0 50 DIAA Cc1cc2c(SCc3nc4ccccc4[nH]3)ncnc2s1 4911305 PCIFSVMIGTXYPV-UHFFFAOYSA-N 312.423 4.168 0 50 DIAA CC(C)Oc1ccccc1NC(=O)c1ccc(Br)o1 10683930 AWRHRCVRGUZFCP-UHFFFAOYSA-N 324.174 4.082 0 50 DIAA CSc1ccc(NC(=O)c2ccc([C@@H]3CCCN3)s2)cc1 23429761 CPQXCJMAHUNWSH-ZDUSSCGKSA-N 318.467 4.147 0 50 DIAA CC(C)c1ccc2c(c1)[C@H](NC(=O)NCc1cccnc1)CCC2 134512733 YIJVYTZYFGORGM-LJQANCHMSA-N 323.440 4.082 0 50 DIAA COc1ccc(F)cc1CN[C@@H]1CCCc2c(OC)cccc21 194964462 GIOFKEALVUMFLJ-QGZVFWFLSA-N 315.388 4.010 0 50 DIAA C[C@@H](N[C@H]1CC(C)(C)Oc2ccccc21)c1ccncc1F 242317060 YWYYVRORTUXFDG-WBMJQRKESA-N 300.377 4.174 0 50 DIAA Cc1ccc(Oc2ccccc2)c(NC(=O)CC[C@H]2CCNC2)c1 261846827 MEBXUFZKNRJCMF-INIZCTEOSA-N 324.424 4.116 0 50 DIAA CC(C)Oc1ccc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cc1 426589066 PQZPBNQKQICNNO-UHFFFAOYSA-N 312.413 4.095 0 50 DIAA Fc1ccccc1CN1CCN2CCC[C@H]2[C@H]1C1CCCCC1 621436169 JDEJKPIDESTDOZ-VQTJNVASSA-N 316.464 4.055 0 50 DIAA CCc1[nH]nc(Cl)c1CNCc1ccc2[nH]c(C)c(C)c2c1 921593790 DDPIEVABUCVNIT-UHFFFAOYSA-N 316.836 4.013 0 50 DIAA CC(C)n1cc([C@@H]2C[C@@H]2c2nc([C@@H]3CCC(F)(F)C3)no2)cn1 2325779937 RSANJEQUMOBFIZ-WXHSDQCUSA-N 322.359 4.021 0 50 DIAA COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C)s2)cc1 282856 UOQXCVUMNFTTPL-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA Cc1cccc([C@H](CC(=O)N2CCCCC2)c2ccccc2)c1O 312760 GVXZKBWYNJENTC-LJQANCHMSA-N 323.436 4.235 0 50 DIAA CC[C@H](c1ccccc1)[C@@H](C)OC(=O)c1ccccc1C(=O)O 390814 DDGVQXSIAHQHDZ-HIFRSBDPSA-N 312.365 4.124 0 50 DIAA CC[C@H](C)c1ccc(NC(=O)c2ccc(NC(C)=O)cc2)cc1 434462 MQZZHFJGRVNLHJ-ZDUSSCGKSA-N 310.397 4.411 0 50 DIAA CCOc1cc(C=O)cc(Cl)c1OCc1ccc(F)cc1 454678 VJBIVENDEVEKSB-UHFFFAOYSA-N 308.736 4.269 0 50 DIAA Cc1ccc(-c2cc(C(=O)n3cccn3)c3ccccc3n2)cc1 475434 IZBHZKJWCGSMSP-UHFFFAOYSA-N 313.360 4.095 0 50 DIAA O=C(Nc1ccc(Cl)cc1)c1cc(Br)cs1 1054478 KFMIZXMQOUDLJG-UHFFFAOYSA-N 316.607 4.416 0 50 DIAA Cc1cc(Br)cc(C)c1NC(=O)c1cccs1 4869276 SEUHZPNCJHDSPK-UHFFFAOYSA-N 310.216 4.380 0 50 DIAA CC(C)c1cn[nH]c1[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 20599802 PDRUCFMANXWUQU-AWEZNQCLSA-N 319.399 4.191 0 50 DIAA CCC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)ccc1C 36567005 XFWVWOIMKTUKHU-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA Cc1ccsc1-c1nccn1Cc1noc(-c2ccccc2)n1 72124216 MGDQPCNXEJJICK-UHFFFAOYSA-N 322.393 4.018 0 50 DIAA CN(Cc1cc(-c2ccccn2)no1)[C@H]1CCCc2ccccc21 72143987 LKDXRTJGTUQABC-FQEVSTJZSA-N 319.408 4.246 0 50 DIAA COC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cn1 95218051 FBCWXWTWRGURRY-UHFFFAOYSA-N 319.360 4.114 0 50 DIAA Cc1nn(C(C)C)c(C)c1NC(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21 230095730 XLNCYVIHCQOVSB-UHOFOFEASA-N 318.465 4.266 0 50 DIAA C[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C)c1ccc(C(F)(F)F)cc1 247011990 UCEBJRYNJBAOGW-QOWREQOWSA-N 313.363 4.170 0 50 DIAA Cc1ccnc(-c2noc(-c3ccc(C(F)F)cc3Cl)n2)n1 2325864967 HMYVAFRZCCZNNJ-UHFFFAOYSA-N 322.702 4.093 0 50 DIAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)CC(C)C 72551 KXJDMTRSTXRFKQ-UHFFFAOYSA-N 309.369 4.183 0 50 DIAA O=C(/C=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1 1071661 VBKQQQJPTMRHDP-VAWYXSNFSA-N 305.421 4.181 0 50 DIAA CCN(CC)[C@H]1C(O)=Nc2ccc(C)cc2[C@@H]1c1ccccc1 1294315 OEGOERCGICFUBB-RBUKOAKNSA-N 308.425 4.439 0 50 DIAA Cc1cc(F)ccc1NC(=O)Cc1ccc(Br)cc1 2635636 DCTBASIEYFPOJX-UHFFFAOYSA-N 322.177 4.078 0 50 DIAA CCOc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 4151911 NRYZWWROIIUAFA-UHFFFAOYSA-N 308.377 4.399 0 50 DIAA Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cc3ccccc3s2)c1 55197622 QXRGGRUYALOGMV-CQSZACIVSA-N 324.449 4.308 0 50 DIAA COc1cc2c(cc1S)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2 71770707 DHVCKRJSMNEJFS-SSTWWWIQSA-N 318.482 4.201 0 50 DIAA Cc1ccsc1-c1nccn1Cc1cc(-c2cccnc2)no1 72145995 SNKLVWGOKYWUCW-UHFFFAOYSA-N 322.393 4.018 0 50 DIAA CC1(C)C(O)=N[C@@H]1C1CCN(Cc2c(F)cccc2Cl)CC1 328596091 RZPHCYZYYSXMID-OAHLLOKOSA-N 324.827 4.056 0 50 DIAA C=CC(=O)N(C)CCCN1c2ccccc2Sc2ccccc21 1353224632 BSIAAVVGEOEGKW-UHFFFAOYSA-N 324.449 4.324 0 50 DIAA C[C@@H]1CN(C(=O)NC2(c3ccccc3)CC2)[C@@H]1c1ccccc1 1776002460 DTEWDMCMKPZFTE-QAPCUYQASA-N 306.409 4.078 0 50 DIAA CCc1cnc(NC(=O)c2ccccc2OC2CCCC2)s1 1875260838 LEBIMSRFLQZQFH-UHFFFAOYSA-N 316.426 4.279 0 50 DIAA C=CC(=O)N[C@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 1875367347 HTFPMLKLVITLBO-MRXNPFEDSA-N 323.289 4.236 0 50 DIAA CCc1c(C(=O)Nc2cnn([C@H](C)CC)c2C)csc1C 2325779819 GJFDHFAGUWAIEH-SNVBAGLBSA-N 305.447 4.347 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2ccccc2Cl)c1C 144573 HLIVMSQECCSZHP-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CC[C@H](C)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 174133 XOPODGOYZBLQPJ-NSHDSACASA-N 318.467 4.388 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2ccc(F)c(Cl)c2)c1 316674 MTZMJGZJWLNDSD-UHFFFAOYSA-N 307.752 4.113 0 50 DIAA O=C(Nc1ccc(Br)cc1)c1cc2ccccc2o1 434207 DPXFAIYJMOFMBQ-UHFFFAOYSA-N 316.154 4.448 0 50 DIAA Cc1ccccc1C(=O)NC(=S)Nc1cccc2ccccc12 452234 NRVGQCBSLXSKSI-UHFFFAOYSA-N 320.417 4.275 0 50 DIAA C[C@]12CCc3ccccc3[C@]1(C)N(Cc1ccccc1)C(=O)O2 4654054 JLRBDLSMFZOAJI-PMACEKPBSA-N 307.393 4.259 0 50 DIAA Cc1ccc(NC(=O)Nc2ccc(CN3CCCC3)cc2)cc1 13325200 MHIJBYINOOLPPS-UHFFFAOYSA-N 309.413 4.235 0 50 DIAA CC[C@H]1CCCCN1C(=O)COc1cccc(Cl)c1Cl 16604290 RAXUPNDSJSLNEA-NSHDSACASA-N 316.228 4.163 0 50 DIAA Cc1scc(C(=O)NCc2cccnc2)c1-c1ccccc1 16605549 TVFJAWRGPBXGNT-UHFFFAOYSA-N 308.406 4.049 0 50 DIAA Cc1ccsc1-c1nccn1C[C@H](c1cccs1)N(C)C 77388828 LGGQWZOVJZHENA-CYBMUJFWSA-N 317.483 4.284 0 50 DIAA Cc1cccc(CCC(=O)N2CCc3c(Cl)cccc3C2)c1 153306865 SJVSWTLCBJFHGL-UHFFFAOYSA-N 313.828 4.166 0 50 DIAA O=C([C@@H]1C[C@H]1c1cccc(Cl)c1Cl)N1CC(CC2CC2)C1 628194283 FSBOTHUEQSXABB-UONOGXRCSA-N 324.251 4.355 0 50 DIAA CC[C@H](C)[C@@H](NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1 888103797 ZMRZRSHVEVOXQG-SUMWQHHRSA-N 322.412 4.472 0 50 DIAA CCCC[C@H](NCc1c(CC)nn(C)c1Cl)c1cccnc1 952987429 JNKWIRUQVPBZNK-INIZCTEOSA-N 320.868 4.052 0 50 DIAA Cn1ncc2ccc(CN[C@@H]3CCCSc4ccccc43)cc21 2325737305 BIRRHFWZOBJICZ-QGZVFWFLSA-N 323.465 4.290 0 50 DIAA OCCCCN[C@H]1CCCC[C@H]1c1ccc(Cl)c(Cl)c1 2325840444 APELHARSBWSKBO-BBRMVZONSA-N 316.272 4.382 0 50 DIAA O=C(N[C@H]1CCc2ccccc21)c1c[nH]cc1Cc1ccccc1 2325840846 SXVYCQZNRZFDDT-FQEVSTJZSA-N 316.404 4.023 0 50 DIAA Cc1ccncc1[C@H]1CCN(c2nc3ccccc3n2C2CC2)C1 2325854797 VLMHWFLOIRIDMP-HNNXBMFYSA-N 318.424 4.069 0 50 DIAA c1cnc2sc(SCc3ccc(-n4ccnc4)cc3)nc2c1 2325855047 FURSCZUIZARZKE-UHFFFAOYSA-N 324.434 4.169 0 50 DIAA Cc1cc(NC(=O)NC[C@H]2C[C@]23CC3(F)F)cc(C)c1Cl 2325865300 WUISLHGJJHQUKW-YGRLFVJLSA-N 314.763 4.124 0 50 DIAA Cc1cc(O[C@H](C)C(=O)NC2CCCCC2)cc(C)c1Cl 150792 BJKGZCZRXWBSPX-CYBMUJFWSA-N 309.837 4.173 0 50 DIAA CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 288457 VZHJVVYKQOFVFF-UHFFFAOYSA-N 323.436 4.180 0 50 DIAA CCN(C(=O)COc1ccc(Cl)cc1C)c1ccccc1 358950 OJACIUZKCFKSPA-UHFFFAOYSA-N 303.789 4.080 0 50 DIAA Cc1cccc(OCc2nc(-c3ccccc3Cl)no2)c1 467904 CWDLQANFKHIUOP-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA Cc1c(C)c2ccc(OC(=O)C3CCCCC3)c(C)c2oc1=O 859309 GEXGQYBHEJIGFQ-UHFFFAOYSA-N 314.381 4.204 0 50 DIAA CCOC(=O)c1cccc(NC(=O)c2oc3ccccc3c2C)c1 1056219 SUMQEPHGGONWSG-UHFFFAOYSA-N 323.348 4.170 0 50 DIAA Cc1nc2ccccn2c1C(=O)CSc1cccc(Cl)c1 1383989 JGFFQPYJONOLBK-UHFFFAOYSA-N 316.813 4.271 0 50 DIAA Brc1ccsc1-c1ccsc1C1OCCO1 4088370 MHSFPEFMJNBZNI-UHFFFAOYSA-N 317.229 4.285 0 50 DIAA O=C(Nc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 6726442 XMIGJWDDSONOTI-UHFFFAOYSA-N 312.388 4.312 0 50 DIAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCC1 67954353 ZUJAAYDLNVNSQF-UHFFFAOYSA-N 310.319 4.265 0 50 DIAA O=C(Nc1ccc2ncsc2c1)N1CCC[C@H]1c1ccco1 116484399 DDKOEZSPOPXNSK-ZDUSSCGKSA-N 313.382 4.258 0 50 DIAA CC[C@@]1(C)CCCN(C(=O)Nc2ccc3nc(C)oc3c2)C1 174811215 ZLUTXIRHUXCKJI-KRWDZBQOSA-N 301.390 4.180 0 50 DIAA CC(C)Sc1ccc([C@H](C)NC(=O)Cc2ccncc2)cc1 181980480 BILCUFYMFZMJCS-AWEZNQCLSA-N 314.454 4.002 0 50 DIAA COc1cccc(CNC2(c3ccc(F)cc3F)CCC2)c1F 192705379 HROZIBRASIQMCC-UHFFFAOYSA-N 321.342 4.282 0 50 DIAA CC(C)c1cc(Br)cc(I)c1 306681014 MVMOGRXKRUFGFX-UHFFFAOYSA-N 324.987 4.177 0 50 DIAA in-vitro Cc1cc(Cl)cnc1NC(=O)c1cnc(-c2ccco2)s1 362235720 LHJWNQIQZJTPGY-UHFFFAOYSA-N 319.773 4.012 0 50 DIAA C[C@@H]1CCCCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)C1 902418711 QVVBAIKNWDVZKY-LLVKDONJSA-N 315.335 4.026 0 50 DIAA CCc1ccc(NCc2cc(-c3ccccn3)n[nH]2)cc1Cl 1461493198 IOZCLWLUCRQLBL-UHFFFAOYSA-N 312.804 4.300 0 50 DIAA Cc1cc(N2CC(c3ccncc3)C2)nc2cc3c(cc12)CCC3 1704341249 YWHUQNLJGIUNII-UHFFFAOYSA-N 315.420 4.031 0 50 DIAA Cc1ccccc1[C@@H]1C[C@H](C)N(c2ccnc3cnccc23)C1 2325703732 SQBFJLIQBZRLLA-JKSUJKDBSA-N 303.409 4.321 0 50 DIAA O=C(O)c1c2c(nc3ccccc13)CC[C@H](c1ccccc1)C2 89203 FFIYNTUPTKLZMH-AWEZNQCLSA-N 303.361 4.206 0 50 DIAA Cc1cccc2sc(NC(=O)CSc3ccccc3)nc12 367263 KMUFKNLQXRKRFV-UHFFFAOYSA-N 314.435 4.336 0 50 DIAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1 461100 HRFXJPOKBVWLFD-UHFFFAOYSA-N 307.752 4.275 0 50 DIAA CC(C)c1ccc(OCC(=O)Nc2cc(Cl)ccc2O)cc1 496916 BMZZWMWWFJLKMD-UHFFFAOYSA-N 319.788 4.187 0 50 DIAA CCn1c(SCc2cc(C)ccc2C)nnc1-c1ccco1 532227 FZZJLXGCDHTXLG-UHFFFAOYSA-N 313.426 4.467 0 50 DIAA CC[C@@H](C)[C@@H](C(=O)OCCCN(CC)CC)c1ccccc1 2168041 YHOBTARVXRPKOX-SJLPKXTDSA-N 305.462 4.091 0 50 DIAA CC[C@H](C)[C@@H](C(=O)OCCCN(CC)CC)c1ccccc1 2168043 YHOBTARVXRPKOX-FUHWJXTLSA-N 305.462 4.091 0 50 DIAA C[C@H](Sc1ccccc1)C(=O)NCCSc1ccccc1 2982224 XZALSXQIEVJZLY-AWEZNQCLSA-N 317.479 4.076 0 50 DIAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccc(Cl)cc2)on1 3907660 WREMICFWYHPOKH-VXGBXAGGSA-N 318.804 4.398 0 50 DIAA COc1cc(CO)ccc1OCc1ccc(Cl)cc1Cl 8471693 QPQJDZDLRQKFJF-UHFFFAOYSA-N 313.180 4.073 0 50 DIAA OC[C@@]1(Cc2ccccc2)CCCN(CCCC2CCCC2)C1 15064752 TWQKJYMAXYDLPU-OAQYLSRUSA-N 315.501 4.274 0 50 DIAA COC(=O)c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3OCC[C@@H]32)cc1 35360489 RNBMFXMGWVLBEV-MNEFBYGVSA-N 323.392 4.026 0 50 DIAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)no1 45030717 ILQPWFLZNQAVRL-CQSZACIVSA-N 305.765 4.005 0 50 DIAA CC[C@@H](C)N(Cc1ccsc1)C(=O)Cc1nc(C)sc1C 55308082 AGWUINGTCWFQKR-LLVKDONJSA-N 322.499 4.191 0 50 DIAA Cc1cccc(NC(=O)N2CCC[C@@H]2c2cc(C(C)C)on2)c1 64984783 OWIWYJKIAKIBEU-MRXNPFEDSA-N 313.401 4.475 0 50 DIAA CC/C=C(\C)[C@@H]1CC(=O)Nc2c1c(C)nn2Cc1ccccc1 65531762 JDSKMKBJJBBNJD-OIQJVACTSA-N 309.413 4.022 0 50 DIAA CC(C)[C@H]1C=CCN1C(=O)c1cccc(-c2ccc(O)cc2)c1 97730126 UXPWXQXVCITBBN-LJQANCHMSA-N 307.393 4.096 0 50 DIAA Cc1ccc([C@H]2[C@@H](C)CCCN2C(=O)Nc2ccncc2)cc1 121372610 BRDNABNHWFCSEI-MAUKXSAKSA-N 309.413 4.395 0 50 DIAA CCC[C@](C)(CC)C(=O)N[C@H]1CCCOc2cc(F)ccc21 241693851 QIFZLKDRBGMGOU-YJBOKZPZSA-N 307.409 4.372 0 50 DIAA CC(C)CNC(=O)C[C@H](c1cccc2ccccc12)n1cccc1 263587068 BQBLJIOYSCCZMF-HXUWFJFHSA-N 320.436 4.393 0 50 DIAA C[C@H]1C[C@H](C)CC[C@@H]1NC(=O)N1CC[C@@H](c2ccccc2)C1 303668001 WOMFDRRJJULQTJ-ATLSCFEFSA-N 300.446 4.010 0 50 DIAA COc1cc(Nc2c(-c3ccccc3)c(C)nn2C)cc(OC)c1 2100545648 XNKNTBIFUGZLNB-UHFFFAOYSA-N 323.396 4.156 0 50 DIAA Fc1cc(NC2[C@H]3CCC[C@H]2CC3)cc(F)c1-n1ccnc1 2325854625 NKZLEERNZUFGFW-RYUDHWBXSA-N 303.356 4.141 0 50 DIAA CC(=O)Nc1cccc(NC(=O)Nc2cccc3ccccc23)c1 397523 CPNYPLHNEZBZON-UHFFFAOYSA-N 319.364 4.442 0 50 DIAA O=C1Nc2ccccc2/C1=C/Nc1nc(-c2ccccc2)cs1 432395 YGCDSVWNWPCDCY-UVTDQMKNSA-N 319.389 4.215 0 50 DIAA CCCCSC[C@@H](COC(C)C)OC(=O)c1ccc(C)cc1 2978005 PFEJHPLEZFJNKM-QGZVFWFLSA-N 324.486 4.479 0 50 DIAA COc1cc(C=O)ccc1OCCOc1ccccc1C(C)C 2984021 WPKOWAFHTJLESO-UHFFFAOYSA-N 314.381 4.089 0 50 DIAA FC(F)[C@@H]1C[C@H](C23CC4CC(CC(C4)C2)C3)Nc2ccnn21 6830004 PCGOCMMQQWNASN-XOJFTNBJSA-N 307.388 4.090 0 50 DIAA COc1cccc(CC[C@@H]2CCCN(C(=O)C3CCCC3)C2)c1 12752292 NTIZNARCVAKIDT-KRWDZBQOSA-N 315.457 4.057 0 50 DIAA CCC(=O)N1CCC[C@H](CCc2ccccc2C(F)(F)F)C1 65462857 JEYAPLGRDCXROK-CYBMUJFWSA-N 313.363 4.287 0 50 DIAA CC(=O)Nc1ccc(-c2ccc([C@@H](C)N3CCCCC3)cc2)cn1 65529258 XIBKNGRXFAWGLK-OAHLLOKOSA-N 323.440 4.254 0 50 DIAA CC1=C(C)C[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2C1 100596352 TZAKFVHKRXTTJU-TXEJJXNPSA-N 324.207 4.229 0 50 DIAA C[C@H](NCc1ccccc1Oc1cccnc1)c1ccncc1 170074416 INOBNOGNTXWLAY-HNNXBMFYSA-N 305.381 4.120 0 50 DIAA CC[C@](C)(NC(=O)c1ccc(C2CCC2)cc1)c1nccs1 187956031 UARFSULCZRBFHY-SFHVURJKSA-N 314.454 4.466 0 50 DIAA c1ccc(-c2cc(CN3CCCC[C@@H]3c3cccnc3)on2)cc1 216488938 PBADSUWMZUVZKR-HXUWFJFHSA-N 319.408 4.464 0 50 DIAA Cc1noc([C@H](NC(=O)C[C@H]2C[C@@H](C)CC(C)(C)C2)C(C)C)n1 225422600 ZPEBEMWMTGQKDF-XNRPHZJLSA-N 321.465 4.044 0 50 DIAA C[C@@H](c1ccc(-c2cncc(C(C)(C)O)c2)cc1)N1CCCC1 426360037 YKTMJVXWGLSIAW-HNNXBMFYSA-N 310.441 4.133 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(C(=O)Nc1ccc(Cl)cc1)C2 1704303014 HGSTZKVVRAHPNB-NVXWUHKLSA-N 322.836 4.153 0 50 DIAA Cc1ccc2sc(CN3CC[C@@H](Cc4ccccn4)C3)nc2c1 2325790741 GUWBRXOOXXXVAD-HNNXBMFYSA-N 323.465 4.064 0 50 DIAA CCc1cc(Cl)c[nH]c1=NC[C@@H]1C[C@H]1c1ccc(F)cc1 2325829940 WTWPYWJWYINONO-BBRMVZONSA-N 304.796 4.074 0 50 DIAA COc1ccc(O)c(-c2cc(-c3ccc(Cl)cc3)[nH]n2)c1 74327 BZDJTXBHNTYSIP-UHFFFAOYSA-N 300.745 4.111 0 50 DIAA COc1ccc([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc1 79873 QGXOVVRJEQEVEJ-QGZVFWFLSA-N 303.361 4.323 0 50 DIAA CC(=O)c1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 311686 KOYMSPHHQMXGCK-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA CC(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 359698 XXNRFLLWEUTAAC-UHFFFAOYSA-N 322.698 4.385 0 50 DIAA COC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1Cl 442799 KIJVPNHXXRFTSA-UHFFFAOYSA-N 316.209 4.399 0 50 DIAA O=C(Nc1ccc2oc(=O)ccc2c1)c1cccc2ccccc12 567067 UIKYXCSUZCDQFG-UHFFFAOYSA-N 315.328 4.199 0 50 DIAA COc1cccc(OCCOc2cc(Cl)ccc2Cl)c1 2985360 KAFYQXAYJYRFFY-UHFFFAOYSA-N 313.180 4.460 0 50 DIAA Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N 5138592 WVYMEHMNEMRCEL-UHFFFAOYSA-N 301.393 4.107 0 50 DIAA in-man c1ccc(CN(Cn2nnc3ccccc32)c2ccccc2)cc1 15767893 BZOURKQMIPXHGQ-UHFFFAOYSA-N 314.392 4.096 0 50 DIAA CC(C)(C)C1CCC(N2CCN(Cc3ccccc3)CC2)CC1 19635856 SLGNIDPJGBHUAU-UHFFFAOYSA-N 314.517 4.409 0 50 DIAA Cc1ccc2oc(C(=O)N(C)CCc3ccccc3)c(C)c2c1 77357334 JQSIQFYWHAPXRC-UHFFFAOYSA-N 307.393 4.364 0 50 DIAA CC(=O)Nc1cccc2c1CCN(CC[C@@H](C)c1ccccc1)C2 193787175 QPIZSFRBEKEYDV-MRXNPFEDSA-N 322.452 4.197 0 50 DIAA C[C@@H](C(=O)Nc1cccc(F)c1)N1CCC[C@H]1c1ccsc1 240412671 FNRJSDNSXYYKNR-LRDDRELGSA-N 318.417 4.051 0 50 DIAA O[C@H](c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1)C1CCC1 854203020 NBZDKGDJUZDWKJ-NRFANRHFSA-N 318.420 4.432 0 50 DIAA CCc1nccc(C)c1NC(=O)N[C@H]1C[C@H](c2ccccc2)C1 934474193 BYDDVZQHVLHAQR-WKILWMFISA-N 309.413 4.020 0 50 DIAA Cc1cc(Cl)ccc1CN(C)[C@@H]1C[C@@H]2C[C@H](N(C)C)C[C@@H]2C1 1704345104 VYOBCHYVMPRMGU-AMBYYYRHSA-N 320.908 4.199 0 50 DIAA CCCSCc1nnc2sc(-c3cc(C)cc(C)c3)nn12 1772491380 JGHNALXNCUVGQP-UHFFFAOYSA-N 318.471 4.113 0 50 DIAA Cc1nc2cc(-c3ccc(Cl)c(C(N)=O)c3)ccc2s1 1875243344 CMEPZNGCPNKPKX-UHFFFAOYSA-N 302.786 4.024 0 50 DIAA CC(C)c1ccc(C(=O)Oc2cc(=O)oc3ccccc23)cc1 464787 FRVDJRUBOGHOHS-UHFFFAOYSA-N 308.333 4.136 0 50 DIAA CCNc1nc(SCc2ccc(C)cc2)nc2c1CCCC2 1393953 MRLAWFLPYRIQIU-UHFFFAOYSA-N 313.470 4.388 0 50 DIAA Cc1ccccc1OCCCC(=O)Nc1ccc(Cl)cc1 1772496 GIRLYRBURHETJM-UHFFFAOYSA-N 303.789 4.446 0 50 DIAA COc1cc(C=O)ccc1OCCCOc1ccccc1Cl 2984796 RCDYSVLZODYURA-UHFFFAOYSA-N 320.772 4.009 0 50 DIAA Cc1ccsc1C(=O)[C@@H]1CCCN(C/C=C/c2ccco2)C1 12197917 PISAIEFDMSGNQC-YFCVBGDOSA-N 315.438 4.258 0 50 DIAA c1ccc(N[C@H]2CCCN(C3C4CC5CC(C4)CC3C5)C2)cc1 12430363 PVRFFJIMHKPIPA-PIIHOCENSA-N 310.485 4.388 0 50 DIAA CCC(=O)Nc1cc(NC(=O)c2ccccc2Cl)ccc1C 36567003 SGFHPHXCRWLXOR-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA O=C(c1ccc(F)cc1)N1CCC[C@@H]1c1ccccc1Cl 36620582 FAPBKLRQDZCIEO-MRXNPFEDSA-N 303.764 4.456 0 50 DIAA C[Si](C)(C)CCOCO[C@H]1C=C(Br)CCC1 169831741 GOSYILGWVIGRTQ-GFCCVEGCSA-N 307.304 4.147 0 50 DIAA CC(C)C(=O)N1N=C(c2ccsc2)C[C@@H]1c1ccsc1 170618139 RTYGFROADHRFHU-CQSZACIVSA-N 304.440 4.143 0 50 DIAA CCCCc1noc(CN2C[C@H](c3ccccc3C)C[C@@H]2C)n1 170634526 QBDSAVMMAINTCS-JKSUJKDBSA-N 313.445 4.099 0 50 DIAA Cc1nc2ccccc2nc1CN1CC[C@H](C)[C@@H]2CCCC[C@@H]21 222109043 ODBXLKDHBXNKCO-UVFQYZLESA-N 309.457 4.339 0 50 DIAA Cc1cncc(-c2noc([C@H]3CC(C)(C)Oc4ccccc43)n2)c1 420480904 LPXTYOFKGGNMGS-HNNXBMFYSA-N 321.380 4.133 0 50 DIAA CC(C)(C)Nc1ccc(-c2noc([C@H]3Cc4ccccc43)n2)nc1 680802129 CGSYVRXCHYOMTJ-HNNXBMFYSA-N 320.396 4.030 0 50 DIAA Cc1cc2c(nc1C)sc1c(=O)oc(CCC(C)C)nc12 2325899548 JUTTYIGIFOOPHW-UHFFFAOYSA-N 302.399 4.003 0 50 DIAA O=C1c2ccccc2N[C@@H](c2cccc(F)c2)N1Cc1ccco1 70089 GSOJINZZMMXVMN-GOSISDBHSA-N 322.339 4.185 0 50 DIAA CC(=O)[C@@H](C)Sc1ncnc2scc(-c3ccccc3)c12 132310 BPWUVGXDPCSIBO-LLVKDONJSA-N 314.435 4.428 0 50 DIAA COc1ccc(CC(=O)Nc2cc(Cl)ccc2Cl)cc1 258917 AOLJMAIDLOFCMU-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA biogenic CC(=O)Nc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1 337723 KEAYIURUWVONGV-UHFFFAOYSA-N 301.349 4.113 0 50 DIAA O=C(Nc1ccc(COCC(F)(F)F)cc1)c1cccs1 1107056 QDYLSCFNZMRCSS-UHFFFAOYSA-N 315.316 4.079 0 50 DIAA Cc1n[nH]c(C)c1CCCCOc1ccc(Br)cc1 2494466 LNEGMLUULGZBFQ-UHFFFAOYSA-N 323.234 4.191 0 50 DIAA CC(C)Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1 2570956 QEQZPPCMUOXCHS-JXMROGBWSA-N 323.392 4.266 0 50 DIAA CCOC(=O)c1c(NC(=O)CC)sc(C)c1-c1ccccc1 2978406 IFCWPAOLOPVCSD-UHFFFAOYSA-N 317.410 4.249 0 50 DIAA Cc1ccc([C@@H]2C[C@H]2c2nnc(S)n2Cc2ccccc2)cc1 6556797 BAFJXKRILKTZMP-DLBZAZTESA-N 321.449 4.195 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C(C)C)no2)cc1 64985054 TUHPXFKHXOLWHD-MRXNPFEDSA-N 313.401 4.475 0 50 DIAA O=C(NC1(c2cccc(Cl)c2)CC1)OCc1ccccc1 65337099 NTLIQLRJAQUQTM-UHFFFAOYSA-N 301.773 4.256 0 50 DIAA in-vitro CCc1cc(NCc2ccc3cc[nH]c3c2)n2nc(C)c(C)c2n1 72463068 FSQSKQBFDABCNX-UHFFFAOYSA-N 319.412 4.002 0 50 DIAA CC(C)Oc1ccc(-c2cccc([C@H](C)N3CCCC3)c2)nn1 97295097 UNNWBAVBXVNZGZ-HNNXBMFYSA-N 311.429 4.088 0 50 DIAA Cc1nc(CN[C@H](C)c2nc(C3CCCCC3)no2)sc1C 185228272 FRHKVLCIXATFCF-LLVKDONJSA-N 320.462 4.041 0 50 DIAA O=C(c1ccsc1)N(Cc1ccsc1)c1cccnc1 193505784 AGDHCOANZPEEAL-UHFFFAOYSA-N 300.408 4.052 0 50 DIAA O=C(NCCCC[C@@H]1CCCO1)c1ccc(-c2ccco2)cc1 222227481 XTBLQBSGNIZFIK-QGZVFWFLSA-N 313.397 4.026 0 50 DIAA Cc1cc(S(=O)(=O)Nc2cccc(C)c2C)ccc1Cl 242964064 HKOLFSDUYUBWCY-UHFFFAOYSA-N 309.818 4.066 0 50 DIAA COc1ccc(O)c(-c2cc(C)nc3c(F)cc(F)cc23)c1 1772804715 DOTJQUDATXSAML-UHFFFAOYSA-N 301.292 4.203 0 50 DIAA Clc1nc(NCc2cccc3cc[nH]c23)c2ccsc2n1 1875356174 IFYIFJHXDPJGPL-UHFFFAOYSA-N 314.801 4.438 0 50 DIAA C[C@@H]1C[C@@H](C)CN(c2ncnc3sc4c(c23)CCCC4)C1 305875 KSXNVEUDTLBOKI-VXGBXAGGSA-N 301.459 4.052 0 50 DIAA CCOC(=O)C1=C2c3ccc4ccccc4c3CC[C@@]2(C)C(=O)C1 393200 LMMSXWNQPAMFAS-NRFANRHFSA-N 320.388 4.082 0 50 DIAA COc1ccc(CSc2nc3ccccc3n2C)cc1F 446364 MACBIICZUUGZJP-UHFFFAOYSA-N 302.374 4.013 0 50 DIAA Cc1cc(O[C@H](C)C(=O)Nc2ccccc2F)ccc1Cl 463318 LNTAZQFQBIGXMS-LLVKDONJSA-N 307.752 4.194 0 50 DIAA CSc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1 4281859 ZOFIKMWBDUSFPV-DHZHZOJOSA-N 309.394 4.070 0 50 DIAA O=C(CCSc1ccccc1)NC12CC3CC(CC(C3)C1)C2 4565379 XKAWPHXCMNMGCN-UHFFFAOYSA-N 315.482 4.254 0 50 DIAA Cc1cc(NC(C)C)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 5533086 XEFRILODHOUMKB-UHFFFAOYSA-N 314.820 4.487 0 50 DIAA O=C(NC(=S)Nc1ccc(F)cc1)c1cccc2ccccc12 6576463 FQQKVPPRBHWJDG-UHFFFAOYSA-N 324.380 4.106 0 50 DIAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101430444 QAUXTLSTIJIAJC-OXJKWZBOSA-N 309.862 4.125 0 50 DIAA CC(C)Oc1c(Cl)cccc1NCc1noc(C(C)(C)C)n1 172912742 SAIKVHOJFSNNBO-UHFFFAOYSA-N 323.824 4.420 0 50 DIAA CC(C)CCc1nnc(NCc2ncc(C(C)(C)C)s2)o1 225730485 GROPHBOOLUBSAO-UHFFFAOYSA-N 308.451 4.024 0 50 DIAA COc1ccccc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1 498820294 NZLOCLVOAFAYTH-UHFFFAOYSA-N 313.250 4.105 0 50 DIAA Cc1ccc2c(-c3ccc(O)c(OC(F)(F)F)c3)n[nH]c2c1 1772804744 SPTKHGQUFLGYQS-UHFFFAOYSA-N 308.259 4.143 0 50 DIAA CCC(C)(C)c1ccc(NC(=O)N2CC3(CC(OC)C3)C2)cc1 2325786426 KBZISEQNIFIGSF-UHFFFAOYSA-N 316.445 4.017 0 50 DIAA CCCCCc1nnc(NC(=O)c2csc(C)c2CC)s1 2325840443 AOYHISIMIHOFPV-UHFFFAOYSA-N 323.487 4.455 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@H]1c1ccccc1 241981 XHLLVDGHRAJQTN-GJZGRUSLSA-N 305.299 4.448 0 50 DIAA O=C(Nc1cccc(Br)c1)c1cc2ccccc2o1 310170 QXXJKCVHFOPREC-UHFFFAOYSA-N 316.154 4.448 0 50 DIAA O=c1ccc2ccc(OCc3ccc(F)cc3Cl)cc2o1 315228 ZFZXBEHAFMERMU-UHFFFAOYSA-N 304.704 4.165 0 50 DIAA biogenic O=C(O)c1ccccc1NCn1c(=S)sc2ccccc21 394034 VDHLXPKGMXLEFH-UHFFFAOYSA-N 316.407 4.200 0 50 DIAA in-vitro c1ccc(-c2noc(COc3ccc4ccccc4c3)n2)cc1 443463 DGKRYRJIDZQVNY-UHFFFAOYSA-N 302.333 4.469 0 50 DIAA CC[C@H](C)NC(=O)c1ccc(COc2ccc(Cl)cc2)o1 2763529 LCUBMSFKTXZQGU-NSHDSACASA-N 307.777 4.040 0 50 DIAA CC[C@@H](C)c1ccccc1NC(=O)c1ccc2c(c1)OCCO2 4868938 QZEAUXUURIBGDT-CYBMUJFWSA-N 311.381 4.224 0 50 DIAA COc1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c1 4869943 NWJOPCVTTKVFEX-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA CC[C@H](C)[C@@H](N)c1nnc(SCc2cccc(Cl)c2)o1 9764267 ALDQXBYSACIHTH-JOYOIKCWSA-N 311.838 4.061 0 50 DIAA O=C(Nc1cccc(Cl)c1)N(CC1CC1)c1cccnc1 12324154 HVJVXWLKVNXRKM-UHFFFAOYSA-N 301.777 4.184 0 50 DIAA CCc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1 19823649 PNGRLUJJEBPEAM-RMKNXTFCSA-N 320.480 4.080 0 50 DIAA O=C1O[C@@](OCc2ccccc2)(c2ccccc2)c2ccccc21 23279763 YKKBYZVXIPEADE-NRFANRHFSA-N 316.356 4.275 0 50 DIAA C[C@H](NC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)c1csc(C2CC2)n1 225424658 FFEXTVVGVFLXCH-ZJQBRPOHSA-N 321.490 4.205 0 50 DIAA CN(C)[C@@H]1CCN(Cc2cccc3c2sc2ccccc23)C1 670457150 KHPMSODNPCJZBJ-OAHLLOKOSA-N 310.466 4.190 0 50 DIAA CCN(C(=O)Nc1ccc(C)c(C(C)C)c1)[C@H]1CCCC[C@@H]1O 1565531048 UJJXFTKNLDYYRC-ROUUACIJSA-N 318.461 4.276 0 50 DIAA CN(Cc1cc(O)ccc1Cl)c1ccc(F)c(Cl)c1 1642501054 WBWCUJISEXXSGU-UHFFFAOYSA-N 300.160 4.475 0 50 DIAA CCOC(=O)[C@@](C)(CC)C(=O)c1cc(Cl)c(F)c(Cl)c1 2325899858 BAYWMAJXXFAIBW-AWEZNQCLSA-N 321.175 4.295 0 50 DIAA O=C(NCc1ccco1)c1sc2cc(F)ccc2c1Cl 62271 XJABITLESQDJQJ-UHFFFAOYSA-N 309.749 4.217 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]1c1ccccc1 292503 XHLLVDGHRAJQTN-CABCVRRESA-N 305.299 4.448 0 50 DIAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)c1ccccc1 464506 POMYIBVHSIQNLF-NSHDSACASA-N 324.207 4.424 0 50 DIAA CC(=O)c1ccc(OC(=O)Cc2cccc3ccccc23)cc1 586827 XMNVQCYUWRNQBV-UHFFFAOYSA-N 304.345 4.191 0 50 DIAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccco1 4423087 HWQYWAZUGJIEJT-OAHLLOKOSA-N 321.376 4.030 0 50 DIAA CCCCOc1ccc(C(=O)Nc2cccc(F)c2)cc1OC 4834996 BUCBXZXIQRILFN-UHFFFAOYSA-N 317.360 4.266 0 50 DIAA Cc1nn(-c2ccccc2)c2c1C(=O)C[C@H](c1cccs1)C2 4992923 RVNDQDQLGPMKGP-CYBMUJFWSA-N 308.406 4.155 0 50 DIAA COc1cc(OC)c(OC)cc1CNC(C)(C)CC(C)(C)C 6701090 RBAYOQLGBBOTSP-UHFFFAOYSA-N 309.450 4.017 0 50 DIAA COc1ccc(Cl)cc1-c1noc(-c2ccccc2F)n1 6702878 FFQSPHMQKJMYLW-UHFFFAOYSA-N 304.708 4.205 0 50 DIAA COc1cccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)c1 14429801 ACECOBYTOJUQGF-MDZDMXLPSA-N 321.298 4.366 0 50 DIAA Cc1cccc(C(=O)N(Cc2ccccc2)Cc2nccs2)c1 55211495 ZVBZPKZONMBFHO-UHFFFAOYSA-N 322.433 4.294 0 50 DIAA C[C@H]1CCCN(c2nc(-c3ccccc3O)nc3ccccc23)C1 95544278 OEXVEBYSMKGXCQ-AWEZNQCLSA-N 319.408 4.239 0 50 DIAA O=C(c1cc(F)ccc1F)N1CC2(CCC2)[C@H]1c1ccccc1 352944461 XXEOQMYFNFJYMV-QGZVFWFLSA-N 313.347 4.332 0 50 DIAA CC[C@@H](CC1CCCC1)c1nc(-c2ccncc2OC)no1 420491232 FZWZFBPQVLYBIU-ZDUSSCGKSA-N 301.390 4.214 0 50 DIAA FC(F)(F)c1ccnc(NC[C@H]2CCCc3ccccc32)n1 492537557 JBLTUSUWVSGUDZ-GFCCVEGCSA-N 307.319 4.027 0 50 DIAA COc1cccc(F)c1CN(Cc1cccnc1)C(C)(C)C 1506408292 DGWUPQVRPVHQAF-UHFFFAOYSA-N 302.393 4.030 0 50 DIAA Cc1cc(CNc2ccc(-c3cn4c(n3)CCCC4)cc2)sn1 1661843422 WXOACMORESPSMW-UHFFFAOYSA-N 324.453 4.263 0 50 DIAA C[C@H]1Oc2ccccc2CN[C@H]1c1ccccc1Br 1775973692 XOAJUHYLZYKUCT-BDJLRTHQSA-N 318.214 4.061 0 50 DIAA C[C@H](CC(=O)N1CCC[C@H]1c1nccs1)c1ccc(F)cc1 1775988601 DBFCFORMFXZQLS-DOMZBBRYSA-N 318.417 4.140 0 50 DIAA COc1ccc(Br)cc1CNC1CCCCCC1 293230 JCVNKZFGXXFSNK-UHFFFAOYSA-N 312.251 4.270 0 50 DIAA O=[P@](O)(Oc1ccc(Cl)cc1)Oc1ccccc1F 4863288 BALMAMGIOSHGKH-UHFFFAOYSA-N 302.625 4.037 0 50 DIAA CCC(=O)Nc1cccc(-c2nnc(-c3cccc(C)c3)o2)c1 4868471 DUSNHWXCAZUCMC-UHFFFAOYSA-N 307.353 4.061 0 50 DIAA Cc1cccc2cc(C(=O)Nc3ccc4c(c3)C[C@@H](C)O4)n(C)c12 952869080 HXMALXJGAZGCSD-CYBMUJFWSA-N 320.392 4.062 0 50 DIAA O=C(NCCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 182114 UBHGPRKDMGPKQX-UHFFFAOYSA-N 309.196 4.358 0 50 DIAA Cc1ccc([C@H]2C[C@H](c3ccccc3C)n3ncnc3N2)cc1 222926 KIBNYUGLVAQCCK-QZTJIDSGSA-N 304.397 4.041 0 50 DIAA CCOc1ccccc1NC(=O)c1cc2ccccc2cc1OC 247786 MUODRSDVLJCDCG-UHFFFAOYSA-N 321.376 4.499 0 50 DIAA CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 283044 SSRLAVSTWWWGGA-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA COc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1 294879 HPUYUYNEXMRNOJ-UHFFFAOYSA-N 317.388 4.215 0 50 DIAA biogenic CC(=O)c1c(-c2ccccc2)nc2n(C)c3cc(C)c(C)cc3n12 305783 UNFKDVYOORYYSH-UHFFFAOYSA-N 317.392 4.312 0 50 DIAA COc1cccc(NC(=O)CSc2ccc(Cl)cc2)c1 450082 CIPIOHJIFOSHTR-UHFFFAOYSA-N 307.802 4.079 0 50 DIAA Cc1cc(NC(=O)Cc2cccs2)ccc1Br 457252 PUYIHHZMKLJCCU-UHFFFAOYSA-N 310.216 4.000 0 50 DIAA O=C1O[C@@H](c2ccccc2)[C@](O)(c2ccccc2)C12CCCCC2 533138 CMGWOXVVGCJYDU-GHTZIAJQSA-N 322.404 4.123 0 50 DIAA Cc1ccc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)cc1 566884 DJYYDPBOFYHVFS-UHFFFAOYSA-N 315.221 4.276 0 50 DIAA CC(C)c1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1 2469475 QSPTXESVBAKNMH-CQSZACIVSA-N 309.365 4.013 0 50 DIAA Cc1ccccc1CSCCNC(=O)c1cccc(Cl)c1 2813268 XNTLPWBWOCGFMW-UHFFFAOYSA-N 319.857 4.312 0 50 DIAA CC1CCC(N2CCN(Cc3ccc(Cl)cc3)CC2)CC1 19788962 OOSGYWSGRDBRKV-UHFFFAOYSA-N 306.881 4.036 0 50 DIAA CCc1cc([C@H]2CCCN2C(=O)Nc2cccc(C)c2C)on1 64985010 NHMYLKYCORAUTK-MRXNPFEDSA-N 313.401 4.223 0 50 DIAA CC[Si](CC)(CC)CC[P@](=O)(O)[C@@H](O)c1ccccc1 195816192 AYTZFYHOHRCMHL-OAHLLOKOSA-N 314.438 4.456 0 50 DIAA Cc1cc(C(=O)N2CC[C@H](c3ccccc3)C2)c(Cl)cc1F 470155071 QUEJRWUMTRVYAS-AWEZNQCLSA-N 317.791 4.417 0 50 DIAA FC(F)n1ccc2c(NCc3nc(C4CCC4)no3)cccc21 634568627 QUVCBQJVRCGBQD-UHFFFAOYSA-N 318.327 4.299 0 50 DIAA CC[C@H](NC[C@H](O)c1ccccc1F)c1cccc(Cl)c1 746050009 ZKUWBKFHSPXPEM-IRXDYDNUSA-N 307.796 4.253 0 50 DIAA C[C@H](NC(=O)[C@H](C)c1ccc(F)c(F)c1)c1cccc(F)c1 1875260509 NZOFZEOUAIIGHR-MNOVXSKESA-N 307.315 4.085 0 50 DIAA CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1 4028 KFQYTPMOWPVWEJ-INIZCTEOSA-N 315.482 4.266 0 50 DIAA fda CC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 28507 LEKJITNJZUTXDG-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA COc1ccc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cc1 42010 SDANUTMYSINJJL-WCQYABFASA-N 314.212 4.225 0 50 DIAA COc1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1 59857 VEQGMGPQAJVTGI-UHFFFAOYSA-N 313.397 4.145 0 50 DIAA COc1ccc(NC(=O)CSc2ccccc2)cc1Cl 328798 VVLXMIPKUOJTNO-UHFFFAOYSA-N 307.802 4.079 0 50 DIAA O[C@H](COc1ccccc1)Cn1c2ccccc2c2ccccc21 380601 DXYHCBLNHSIWFI-INIZCTEOSA-N 317.388 4.234 0 50 DIAA S=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl 454664 MHZJVESQDAZXNX-UHFFFAOYSA-N 311.237 4.480 0 50 DIAA Cc1ccc(C2(c3ccc(C)cc3)C[C@H]2C(=O)NC(C)C)cc1 1191870 FXGMNGSIOPLTGN-IBGZPJMESA-N 307.437 4.134 0 50 DIAA COc1ccc(OCCCCCOc2ccc(OC)cc2)cc1 3106123 WILZGQXDLQOSTO-UHFFFAOYSA-N 316.397 4.332 0 50 DIAA Cc1cccc(CC(=O)Nc2cc(C)nn2C2CCCCC2)c1 20993927 TVWKFHXZQAMVPV-UHFFFAOYSA-N 311.429 4.186 0 50 DIAA Cc1cccc(C)c1NC(=S)OCCN1[C@H](C)CCC[C@H]1C 96027795 LOZHHARHRPPQGG-HZPDHXFCSA-N 320.502 4.280 0 50 DIAA CCN(Cc1cccc(-c2ccco2)c1)Cc1noc(C2CC2)n1 215563373 DHUVUTQLLJFXHS-UHFFFAOYSA-N 323.396 4.229 0 50 DIAA CC(C)(C)[C@@H]1COC(C2(C3=N[C@H](C(C)(C)C)CO3)CCCC2)=N1 222214437 WGMVBTAYSGCATC-KBPBESRZSA-N 320.477 4.234 0 50 DIAA Fc1ccc(C(F)(F)F)c(Br)c1Br 263622724 AHKVYSTYRLLSIF-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA C[C@H]1Cc2cc(NC(=O)CCc3c[nH]c4ccccc34)ccc2O1 828059961 CADWZSLHVPTLTI-ZDUSSCGKSA-N 320.392 4.063 0 50 DIAA CCc1c(C)noc1NC(=O)[C@@H]1CCCc2c1[nH]c1ccccc21 1529195415 KOUKZSGSDITCIK-OAHLLOKOSA-N 323.396 4.085 0 50 DIAA CC1(C)CN(Cc2ccc3[nH]ccc3c2)C[C@]2(C[C@H]3CC[C@H]2C3)O1 2325871561 QETQXLCCQWZYBK-XERREHJYSA-N 324.468 4.338 0 50 DIAA Cc1nc2ccnn2c(N[C@@H](CC(C)(C)C)c2cccnc2)c1C 2356147971 AWNZIMGWRVZCMO-INIZCTEOSA-N 323.444 4.331 0 50 DIAA O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccccc1 60377 HUGHGOGHBVKYGN-UHFFFAOYSA-N 304.345 4.485 0 50 DIAA biogenic CC1(C)CCCC2=C1C[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1C2 171940 HUIBWWOGCNJTFS-CVEARBPZSA-N 309.409 4.093 0 50 DIAA biogenic CC(=O)Nc1ccccc1NC(=O)c1cccc2ccccc12 453117 ILNNEJNTUQLSKS-UHFFFAOYSA-N 304.349 4.051 0 50 DIAA O=S1(=O)C=C(Sc2ccc(Cl)cc2)c2ccccc21 464400 FHSFHEQYGOMGMG-UHFFFAOYSA-N 308.811 4.218 0 50 DIAA CCOc1ccc(NC(=O)Nc2ccc(OC)cc2C)cc1 611456 NICCLFXQMSVTKJ-UHFFFAOYSA-N 300.358 4.046 0 50 DIAA C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(C(C)(C)C)cc1 2764424 KXRQDRQBAIBQMT-HNNXBMFYSA-N 323.436 4.341 0 50 DIAA O=C(Oc1ccc2c(c1Br)CCCC2)c1ccco1 2848389 YFPLTVYJWRYTIK-UHFFFAOYSA-N 321.170 4.140 0 50 DIAA O=C(O)c1cccc(CSc2nc3ccccc3s2)c1 2882143 VCIFBCMPRCJQGH-UHFFFAOYSA-N 301.392 4.287 0 50 DIAA CCOC(=O)c1cnc2c(Cl)ccc(Cl)c2c1Cl 3118793 OKUJUCIIJHJUSN-UHFFFAOYSA-N 304.560 4.372 0 50 DIAA Cc1cccn2c(C=O)c(-c3ccc(Br)cc3)cc12 3673974 YSNSJIVZSKLSLI-UHFFFAOYSA-N 314.182 4.490 0 50 DIAA Cc1cc2n(n1)[C@H](C(F)F)C[C@H](C13CC4CC(CC(C4)C1)C3)N2 6787691 YXLPOIUTTBUQBU-JKGMGYAYSA-N 321.415 4.398 0 50 DIAA CC(C)Sc1nnc(-c2ccccc2O)n1-c1ccccc1 12382833 HPUMNPNTVSQXEU-UHFFFAOYSA-N 311.410 4.140 0 50 DIAA c1ccc(N[C@@H]2CCCN(C3C4CC5CC(C4)CC3C5)C2)cc1 12430362 PVRFFJIMHKPIPA-SGRZJPDBSA-N 310.485 4.388 0 50 DIAA COc1cccc([C@H](C)NC(=O)c2oc3ccccc3c2C)c1 13328803 ZTISPYHITXMYJT-ZDUSSCGKSA-N 309.365 4.241 0 50 DIAA Cc1cc(OCc2nc(Cc3cccs3)no2)ccc1Cl 19854197 DXPHRUJXQKOART-UHFFFAOYSA-N 320.801 4.263 0 50 DIAA CN(C)C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 32219355 LYXZQUGNMPVGRS-UHFFFAOYSA-N 308.208 4.214 0 50 DIAA C[C@@H]1CO[P@](=O)([C@H](NCc2ccccc2)c2ccccc2)O1 42378157 PDLSNYZPQRGGCF-AOSWFRPUSA-N 317.325 4.103 0 50 DIAA Cc1ccnc(C[C@@H](C)N(C)Cc2cccc3cnccc23)c1 63847516 JDSPTVDKYIOZAP-MRXNPFEDSA-N 305.425 4.001 0 50 DIAA Cc1c(NC(=O)c2cnc3ccccc3c2)cnn1C1CCCC1 296980680 FIRFZOUNMZIMFL-UHFFFAOYSA-N 320.396 4.107 0 50 DIAA CC(C)C[C@@H](C(=O)Nc1nc2c(s1)CCCC2)n1cccc1 888104607 GXQQQXWULNYULW-AWEZNQCLSA-N 317.458 4.049 0 50 DIAA COc1ccc(-c2cnc3cc(F)ccc3c2)c(OC)c1OC 1240930714 LETLESSLNJTGKV-UHFFFAOYSA-N 313.328 4.067 0 50 DIAA Cc1nccn1Cc1cccc(-c2noc(C(C)(C)C(C)C)n2)c1 1615540215 YQJXCDSWHFKJCI-UHFFFAOYSA-N 324.428 4.223 0 50 DIAA CC(C)c1ccc(CN(C)C(=O)c2cnc3ccncc3c2)cc1 2325799828 ZRCHPQPATZAUAU-UHFFFAOYSA-N 319.408 4.025 0 50 DIAA Cc1cc(NC(=O)CC(c2ccccc2)c2ccccc2)no1 285350 OZHLBNPSSYVRRR-UHFFFAOYSA-N 306.365 4.144 0 50 DIAA COc1ccc(C)cc1NC(=O)c1c(-c2ccccc2)noc1C 375245 WTKIVBNMVZAPLW-UHFFFAOYSA-N 322.364 4.219 0 50 DIAA CC[C@H](C)N(C(=O)COc1ccc(Cl)cc1C)[C@@H](C)CC 474870 LARPJAPYHFCRQG-KBPBESRZSA-N 311.853 4.453 0 50 DIAA COc1ccc(NC(=O)Nc2ccccc2SC)cc1OC 609454 KHEJQROWXFSDBA-UHFFFAOYSA-N 318.398 4.070 0 50 DIAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)cc1 1778132 PXHUKVRAAUFGPU-AWNIVKPZSA-N 323.392 4.330 0 50 DIAA Cc1ccc2nc(C)c(CN(C)Cc3ccccc3)c(O)c2c1 8700842 DIQOJYHNUYZMQZ-UHFFFAOYSA-N 306.409 4.189 0 50 DIAA Cc1ccc(C)c(NC(=O)C2CCN(Cc3ccccc3)CC2)c1 16607496 YWFZCPJJZZKTPQ-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA Cc1ccc(C(C)C)c(OCCCCN2C[C@@H](C)O[C@H](C)C2)c1 20167341 VCQXBKQYABSASJ-QZTJIDSGSA-N 319.489 4.387 0 50 DIAA CC(C)(C)n1ncc2c1NC(=O)C[C@H]2c1cccc2ccccc12 72119357 RVMDJHIJHLNABE-INIZCTEOSA-N 319.408 4.265 0 50 DIAA CC(C)c1cc(C(=O)N2CC[C@H](c3ccccc3Cl)C2)no1 77353919 YMZCTKBPSZIFQS-LBPRGKRZSA-N 318.804 4.081 0 50 DIAA C[Si](C)(C)[C@H]1[C@@H](C(=O)O)C1(c1ccccc1)c1ccccc1 169828943 WQBLOXHZIPKHPI-IRXDYDNUSA-N 310.469 4.396 0 50 DIAA CCCC[C@H]1CC[C@H](C(=O)N2CC(c3cccnc3)C2)CC1 244700866 JVJCQEXSEYWEFW-WKILWMFISA-N 300.446 4.004 0 50 DIAA CC[C@@H](C)c1ccccc1NC(=O)N(C)CCC1CCOCC1 299787298 SMBNRWQQAGTHRX-OAHLLOKOSA-N 318.461 4.481 0 50 DIAA CC[C@@H](NC[C@H](O)c1cccc(Cl)c1)c1ccccc1F 779027023 OVGDZIFMTYQTIO-SJORKVTESA-N 307.796 4.253 0 50 DIAA O=C(OCCCc1cncs1)[C@@H]1CCc2c(Cl)cccc21 847779146 YQMOHMUQSVPJIY-CQSZACIVSA-N 321.829 4.002 0 50 DIAA Cc1coc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)c1C 1616018344 HZLYXXICHHOAJG-UHFFFAOYSA-N 310.378 4.176 0 50 DIAA C[C@@H](Cc1ccccn1)n1ccnc1-c1ccc2cccnc2c1 1857683500 VNCAXRGKIRNSOA-HNNXBMFYSA-N 314.392 4.297 0 50 DIAA C(=C/c1ccc(OCc2ccccc2)cc1)\CNC12CC(C1)C2 1875356548 PYPBSWZRPXDDOW-QPJJXVBHSA-N 305.421 4.421 0 50 DIAA Clc1ccc(OCCn2cnc3ccccc32)c(Cl)c1 195487 DZFVHMKKAOFZBO-UHFFFAOYSA-N 307.180 4.422 0 50 DIAA C[C@@H]1CN(c2nc(-c3ccc(Cl)cc3)cs2)C[C@@H](C)O1 310756 RRNYPFPSDCWQAX-GHMZBOCLSA-N 308.834 4.077 0 50 DIAA O=C(C[C@@H](c1ccccc1)c1ccccc1O)NC1CCCCC1 455146 SAKZASKQHNPXLB-IBGZPJMESA-N 323.436 4.363 0 50 DIAA Cn1c(SCc2ccccc2)nnc1-c1cccc(Cl)c1 615002 UJSAWLIHBIIPHM-UHFFFAOYSA-N 315.829 4.428 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)CCC2 1054749 SZGWCXWEHMZXGT-UHFFFAOYSA-N 318.376 4.391 0 50 DIAA O=c1c(-c2ccccc2Cl)c[nH]n1-c1ccc(Cl)cc1 1400737 MTXDMFPVCSZJBK-UHFFFAOYSA-N 305.164 4.139 0 50 DIAA COc1cccc(CCC(=O)Nc2ccccc2F)c1Cl 4542818 LNBIEPRDYSVQQZ-UHFFFAOYSA-N 307.752 4.059 0 50 DIAA O=C(Nc1ccc2c(c1)CCC2)N[C@@H]1CCCc2ccccc21 20533664 OEVVFDATAUCNQU-LJQANCHMSA-N 306.409 4.374 0 50 DIAA C/C=C/c1ccc(OCc2nc3ccc(F)cc3[nH]2)c(OC)c1 21658820 CFIBUZXYQCTTIT-ONEGZZNKSA-N 312.344 4.323 0 50 DIAA biogenic CCc1cnc(C)nc1N[C@H](c1ccncc1)c1ccc(C)cc1 65397698 LKDIKILKGQCXEK-IBGZPJMESA-N 318.424 4.252 0 50 DIAA CC[C@@H](NC1CCN(Cc2ccccc2)CC1)c1ncccc1C 65497321 IUGVTXHBMKEBOY-HXUWFJFHSA-N 323.484 4.095 0 50 DIAA Clc1ccc(Oc2ccc(CN3CCCC3)cc2Cl)nn1 67713424 ACUOKAHDXOIFQY-UHFFFAOYSA-N 324.211 4.172 0 50 DIAA CCC1=C(C(=O)Nc2cc(Cl)ccc2NC2CC2)CCCO1 188649178 LAQWTUAGWQAMIP-UHFFFAOYSA-N 320.820 4.327 0 50 DIAA C[C@H](NC[C@H](O)c1ccsc1)C1(c2ccccc2)CCCC1 225566192 IAWLZWWTFKQTMF-YJBOKZPZSA-N 315.482 4.272 0 50 DIAA Cc1ccc([C@@H](C)NC(=O)N2CCC3(CCCCCC3)C2)cn1 426398284 ZRJVTUMLNPADMS-MRXNPFEDSA-N 315.461 4.207 0 50 DIAA C=CC(=O)N(Cc1ccc(C2CCC2)cc1)[C@H]1CCO[C@@H](C)C1 1875382194 UFHHSSTZMMYKDR-KXBFYZLASA-N 313.441 4.036 0 50 DIAA CSc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1 399724 ZOYFYLLESAKYJH-UHFFFAOYSA-N 301.415 4.119 0 50 DIAA CCOc1ccc(OCc2ccc(Br)cc2)cc1 471331 KVGYAIHSNSXGMY-UHFFFAOYSA-N 307.187 4.427 0 50 DIAA CCOc1cc(CO)cc(Cl)c1OCc1ccc(C)cc1 475411 VKNDZRDXGQCPMK-UHFFFAOYSA-N 306.789 4.118 0 50 DIAA CCCOC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 2751831 CXSCIRLANMXCGO-UHFFFAOYSA-N 318.756 4.126 0 50 DIAA O=C(CCc1cccc(F)c1)Nc1cccc(C(F)(F)F)c1 4784332 LKEYGFRCWOTMPY-UHFFFAOYSA-N 311.278 4.416 0 50 DIAA CCn1ncc(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c1C 18100186 WTJMKYLMMVVQNQ-KOCGSPDRSA-N 315.461 4.147 0 50 DIAA O=C(O)c1ccc(-c2ccccc2OC(F)(F)F)c(F)c1 43578261 PFHLHRKORORKAB-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro C[C@H](Nc1ccc(N2CCCC2)nc1)c1cc(F)cc(F)c1 120821972 OLNHAMHIXYGKCP-LBPRGKRZSA-N 303.356 4.133 0 50 DIAA Clc1cccc2c1OCCC[C@H]2Nc1cnn(CC2CC2)c1 183422679 UXROFUUYKCYZDR-MRXNPFEDSA-N 317.820 4.272 0 50 DIAA COc1cccc([C@@H]2CCCN2Cc2csc(C(C)=O)c2)c1 215424679 XMNHSHDHAYZHJK-KRWDZBQOSA-N 315.438 4.296 0 50 DIAA CCCCN(C(=O)c1oc(Br)cc1C)[C@H](C)CC 611824978 NSYIBTJYCVTCJC-LLVKDONJSA-N 316.239 4.391 0 50 DIAA CC(=O)COc1ccc2cc(-c3ccn4nccc4c3)ccc2c1 1875341518 WISGNSBWXBRMDG-UHFFFAOYSA-N 316.360 4.122 0 50 DIAA c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1 542245 UNZVMUFMYNIQFQ-UHFFFAOYSA-N 324.434 4.427 0 50 DIAA O=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1ccccc1 1188825 DTFLPXXUBDQAKE-FQEVSTJZSA-N 301.389 4.400 0 50 DIAA CC[C@H](C)N1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O 4845734 NLIVGMUSTNNFES-QCCBYXMRSA-N 301.820 4.236 0 50 DIAA O[C@H](COc1ccccc1)CSCc1ccc(Cl)cc1 4947866 BSCSBLBWXTYIJU-OAHLLOKOSA-N 308.830 4.013 0 50 DIAA Cc1cccc([C@@H]2CCCN2C(=O)Nc2ccc3c(c2)OCO3)c1 36619691 WUZSDLNBOVZQQQ-INIZCTEOSA-N 324.380 4.093 0 50 DIAA CCOc1ccc(CN(CCCC(F)(F)F)C2CC2)cc1 55383344 RPAIJBGFKJQQCD-UHFFFAOYSA-N 301.352 4.392 0 50 DIAA Cc1cc(C2CCC2)nc(N[C@H](c2ncccc2C)C2CC2)n1 71754409 ZGGLDOFLKAYIAK-SFHVURJKSA-N 308.429 4.319 0 50 DIAA CC[C@@H]1CCCCN1CCCNC(=O)Nc1cccc(Cl)c1 72115538 DDOBEKUQEFUIRQ-MRXNPFEDSA-N 323.868 4.116 0 50 DIAA Cc1ccc(C)c([C@@H]2CC(=O)Nc3c2cnn3C2CCCC2)c1 72116020 VDIUSAJPBJGQPG-INIZCTEOSA-N 309.413 4.089 0 50 DIAA COCCC[C@@H](C)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1 182370747 DBCYQTXEKBTZRH-CJNGLKHVSA-N 309.837 4.066 0 50 DIAA COc1ccccc1[C@@H]1C[C@@H]1C(=O)N(C)[C@@H](C)c1ccccc1 229408154 MBHTVIULRIQAPH-WBAXXEDZSA-N 309.409 4.018 0 50 DIAA CC[C@@H](C)N(Cc1ccncc1)C(=O)c1ccc(C)n1C(F)F 1506418881 KPGGKIARZBJIBH-GFCCVEGCSA-N 321.371 4.028 0 50 DIAA COc1ccc(CNC(=S)Nc2cccc(Cl)c2C)cc1 305255 DRDAPFOKEIECSX-UHFFFAOYSA-N 320.845 4.144 0 50 DIAA OC(Cc1nc2ccccc2[nH]1)(c1ccccc1)c1ccccc1 305452 HMNILUBFHJEYNX-UHFFFAOYSA-N 314.388 4.042 0 50 DIAA CSc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1 571686 CEMPJGJOSOHPBX-UHFFFAOYSA-N 321.467 4.333 0 50 DIAA CCCCOc1ccc(OCc2ccc(C(=O)OC)cc2)cc1 2845320 BFMAJOKGSONRAN-UHFFFAOYSA-N 314.381 4.231 0 50 DIAA COc1ccc(-c2nc3c(C)cccc3c(C(=O)O)c2C)cc1 6318372 ZRZNSAUZEYAAKY-UHFFFAOYSA-N 307.349 4.225 0 50 DIAA CCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2cc1O 6519566 LFGYUSXURMHGND-UHFFFAOYSA-N 314.312 4.301 0 50 DIAA Fc1ccc(-c2ccc(CNCc3cccnc3)o2)cc1Cl 7365356 VZRHWUUBPKWILX-UHFFFAOYSA-N 316.763 4.424 0 50 DIAA CN(Cc1ccc(Cl)nc1)Cc1ccc([C@@H]2CCCCO2)o1 67739974 ZOBQSRKZFKMHHJ-HNNXBMFYSA-N 320.820 4.202 0 50 DIAA C/C(O)=C/[C@@]1(C)Oc2ccccc2[C@H]2CC(c3ccco3)=NN21 102278009 SCJOTLHZVRYEBY-WFXOGFMASA-N 310.353 4.001 0 50 DIAA Fc1cccc(C=C2CCN(c3cnc4ccccc4n3)CC2)c1 614307672 QIIGCTGYQYBMPR-UHFFFAOYSA-N 319.383 4.453 0 50 DIAA C[C@H](CC(=O)N1CCC[C@@H]1c1nccs1)c1ccc(F)cc1 1775988602 DBFCFORMFXZQLS-IUODEOHRSA-N 318.417 4.140 0 50 DIAA C[C@H](NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 214727 IHTGWHKQERQFGX-INIZCTEOSA-N 312.432 4.141 0 50 DIAA CCn1ncc(Cl)c1C(=O)Nc1ccc(Cl)c(Cl)c1 356023 VKJPGTSXGITMNF-UHFFFAOYSA-N 318.591 4.116 0 50 DIAA CC(C)c1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1 374612 NQPBYVMAAVASGG-CYBMUJFWSA-N 311.381 4.030 0 50 DIAA O=C(COc1ccc(Cl)cc1Cl)OCc1ccccc1 451446 CTPBQERXEKWBKV-UHFFFAOYSA-N 311.164 4.116 0 50 DIAA COc1cccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)c1 454484 RNJLWRXNOUCWBP-XMHGGMMESA-N 319.360 4.468 0 50 DIAA c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1 2329735 KNTUCFTZWOCVII-UHFFFAOYSA-N 300.365 4.033 0 50 DIAA COc1ccc(CCNCc2ccc3ccccc3c2)cc1OC 2734031 PNAGHPKEQHGNIT-UHFFFAOYSA-N 321.420 4.189 0 50 DIAA O=Cc1cccn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3676293 ZGQDXPOEOSDGPQ-UHFFFAOYSA-N 307.193 4.327 0 50 DIAA O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1 3683815 SLUINPGXGFUMLL-UHFFFAOYSA-N 317.344 4.304 0 50 DIAA in-vitro CC(C)(C)OC(=O)NCCCCCCCCCCCC(=O)O 4521154 NNPOZNVKUHYVEJ-UHFFFAOYSA-N 315.454 4.497 0 50 DIAA in-vitro Cc1cc(C)c(OCCNC(=O)c2ccccc2Cl)c(C)c1 4843132 AOBGUEPTCGTKFW-UHFFFAOYSA-N 317.816 4.074 0 50 DIAA O=C(Nc1ccccc1)[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl 4955897 LTUSKTNXBBMQAS-KGLIPLIRSA-N 306.192 4.213 0 50 DIAA Brc1ccccc1-c1nc(-c2cccs2)no1 6701984 SAJSXGDOSSZDFX-UHFFFAOYSA-N 307.172 4.228 0 50 DIAA C1=CC[C@H](CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)CC1 23471783 SREOCUTYLOXMPK-DFQSSKMNSA-N 302.506 4.072 0 50 DIAA COc1ccc(F)cc1-c1nccn1[C@@H](C)CCCC(C)(C)O 67743295 SGYZSAVUNZEDKS-ZDUSSCGKSA-N 320.408 4.200 0 50 DIAA COc1ccc([C@](C)(O)[C@@H](c2ccccc2)c2ccccn2)cc1 71770114 BXKIRTKHKOFCQJ-SFTDATJTSA-N 319.404 4.130 0 50 DIAA CC(C)C[C@@H]1CCCCCN1C(=O)c1coc(C2CCC2)n1 194441273 DVETWCBWKCSBKR-HNNXBMFYSA-N 304.434 4.373 0 50 DIAA Cc1cccc([C@H]2CCCN2c2nnc(-c3ccccn3)s2)c1 225585305 TUSSADONPCWYMA-MRXNPFEDSA-N 322.437 4.250 0 50 DIAA CC1(C)CCc2ccccc2[C@H](NC2CCC(C(=O)O)CC2)C1 263431203 SFCGZOAGOLORHA-LEOMRAHMSA-N 315.457 4.323 0 50 DIAA C[C@@H](Nc1ncnc2nc[nH]c12)c1ccc(Cl)c2ccccc12 302154201 DBJGMDCAQMNYGX-SNVBAGLBSA-N 323.787 4.333 0 50 DIAA Cc1ccc(C)c(-n2ncc(N[C@@H](C)c3cnc(C)cn3)c2C)c1 427838194 AWGHVRSQZASEQV-HNNXBMFYSA-N 321.428 4.069 0 50 DIAA CP(C)(=O)c1ccccc1C(=O)Nc1ccc2ccccc2c1 1875332203 LGNVYFCCLHVOEL-UHFFFAOYSA-N 323.332 4.340 0 50 DIAA Fc1c(NCCCCc2cn[nH]c2)ccc2c(Cl)ccnc12 2325737444 GTBKAZKDKYHLMP-UHFFFAOYSA-N 318.783 4.185 0 50 DIAA Cc1cc2ccccc2c(N[C@H]2Cc3ccccc3N(C)C2)n1 2325826831 NPSGGLNSQSDDMU-KRWDZBQOSA-N 303.409 4.016 0 50 DIAA C[C@H](CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1 183286 GPNQMDLKARMLTR-QGZVFWFLSA-N 312.432 4.142 0 50 DIAA COc1cc(SC)ccc1C(=O)Nc1ccc2ncccc2c1 1426045 DYEOQRDTBKASKV-UHFFFAOYSA-N 324.405 4.218 0 50 DIAA COC(=O)c1ccccc1NC(=O)c1oc2cc(C)ccc2c1C 2866546 TWEZAYUWYWNOHA-UHFFFAOYSA-N 323.348 4.089 0 50 DIAA CC(=O)O[C@H](C)Cc1cc2ccc1CCc1ccc(cc1)CC2 3136803 SQJCWKMSKGDPQT-OAHLLOKOSA-N 308.421 4.065 0 50 DIAA CCc1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)cc1 4542572 CCHHVWLFYHFQTR-UHFFFAOYSA-N 318.420 4.301 0 50 DIAA O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(Cl)cc1 4953782 GLKVZMPWXYYRJR-ZSOIEALJSA-N 318.159 4.338 0 50 DIAA CCOc1cc(C(=O)O)ccc1OCc1cccc(Cl)c1 7603989 QIOFHVMAGPGIPT-UHFFFAOYSA-N 306.745 4.016 0 50 DIAA O=C(Nc1ccc(Cl)cn1)C1(c2ccccc2)CCCC1 30822834 RGVOHGOELPRFRL-UHFFFAOYSA-N 300.789 4.186 0 50 DIAA CCN(C(=O)c1ccc2oc(C)cc2c1)[C@H]1CCOC(C)(C)C1 65373156 YFKCWSBTTUIGQU-INIZCTEOSA-N 315.413 4.161 0 50 DIAA CC(=O)Nc1cccc(NCc2cnc3ccsc3c2)c1C 168100510 HCXGVESSYMVNET-UHFFFAOYSA-N 311.410 4.175 0 50 DIAA c1c[nH]c([C@@H]2CCCCN2c2nc(C3CCCCC3)ns2)n1 333756649 ZWDAPBABDZPSTN-ZDUSSCGKSA-N 317.462 4.041 0 50 DIAA O=C(O)CCCCN1CCC[C@@H]1Cc1ccc2ccccc2c1 373267261 JYALCGZILDKWMM-LJQANCHMSA-N 311.425 4.102 0 50 DIAA Cc1c(F)cccc1-c1cc2c(s1)C1(CCNCC1)OCC2 1857733904 FAZQREPNNGNTDP-UHFFFAOYSA-N 317.429 4.014 0 50 DIAA Cc1cc(Nc2ncc3cccnc3n2)cc(N2CCCCC2)c1 1875336926 KEWWBOUYKVFOJR-UHFFFAOYSA-N 319.412 4.067 0 50 DIAA CC(=O)c1cccc(NC(=O)COc2ccccc2C(C)C)c1 133508 ZECWYEQMDQJGPN-UHFFFAOYSA-N 311.381 4.030 0 50 DIAA COc1ccc(CNC(=S)Nc2ccc(C(C)C)cc2)cc1 612371 IABBMFTZOXFJKD-UHFFFAOYSA-N 314.454 4.305 0 50 DIAA c1ccc(CCN2CCC(NC3CCCCCCC3)CC2)cc1 1229459 WKMITWUTMMOHST-UHFFFAOYSA-N 314.517 4.396 0 50 DIAA O=C(Nc1nnc(-c2cc3ccccc3o2)s1)c1ccccc1 2873637 GRMBFGWDZAFNNO-UHFFFAOYSA-N 321.361 4.204 0 50 DIAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 3849844 WYZDXEKUWRCKOB-QUEHFYTJSA-N 304.474 4.349 0 50 DIAA biogenic CCCCCN=c1c2c([nH]c3ccccc13)CC(C)(C)CC2=O 5845234 QZUVEULLYDEYFI-UHFFFAOYSA-N 310.441 4.414 0 50 DIAA CC[C@H](Oc1ccccc1F)C(=O)Nc1ccccc1Cl 8479474 XODCOFVAYDNVBF-AWEZNQCLSA-N 307.752 4.275 0 50 DIAA Cc1cccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1 15076212 ARHQORJKOVZFCK-HNNXBMFYSA-N 323.415 4.479 0 50 DIAA Cc1ccc(-c2nc(NC(=O)c3ccncc3)sc2C)cc1C 16580783 HPXQDENNGJTCQX-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1F 38068709 BFRLAIBYEWAPDN-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro Cc1cc(Br)c(NC(=O)OC(C)(C)C)cc1C 85220985 FTBABQLHJLHLRN-UHFFFAOYSA-N 300.196 4.413 0 50 DIAA in-vitro Cc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)Nc2ccncc2F)o1 120525690 IIJUKCXCQQZARI-NHYWBVRUSA-N 317.364 4.127 0 50 DIAA c1ccc2c([C@H]3C[C@@H]3c3nc(Cc4ccon4)no3)cccc2c1 225595101 MQXGDIOHEXSKFV-SJORKVTESA-N 317.348 4.073 0 50 DIAA C[C@@H](Cc1ncccc1Cl)N[C@@H](C)c1cccc(F)c1F 1875263469 IKGWSOIJNFVJIA-QWRGUYRKSA-N 310.775 4.295 0 50 DIAA CCCC(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1 1875335997 ORHIASIYFDAOEF-UHFFFAOYSA-N 318.376 4.470 0 50 DIAA O=C(Oc1ccc(Br)cc1)c1ccc(Cl)cc1 146683 ZWHADKVICFEUNP-UHFFFAOYSA-N 311.562 4.322 0 50 DIAA Cc1ccc(Sc2c(C=O)c(-c3ccccc3)nn2C)cc1 168658 XESMSCMMPAMZLI-UHFFFAOYSA-N 308.406 4.359 0 50 DIAA Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c(C)c1 375915 IDYMRDVBJCLZMM-UHFFFAOYSA-N 316.404 4.411 0 50 DIAA CCCc1ccc(OCCNC(=O)c2ccccc2Cl)cc1 3131637 ITQYUTLJCZJSOF-UHFFFAOYSA-N 317.816 4.101 0 50 DIAA O=c1c(Cc2ccccc2)c(O)ccn1C1CCCCCCC1 5769215 XYTOUBQPLURFEE-UHFFFAOYSA-N 311.425 4.430 0 50 DIAA CCCC[C@@H]1CN(Cc2cccc(C)n2)Cc2ccccc2O1 12152046 ZGAGXPARIIUOOR-LJQANCHMSA-N 310.441 4.343 0 50 DIAA CC(C)[C@@H](C)N(Cc1ccco1)C(=O)c1ccncc1Cl 63845889 IYBHQQVNNLUQET-GFCCVEGCSA-N 306.793 4.015 0 50 DIAA CSCc1nnc(S[C@@H]2CCCCc3ccccc32)o1 170650884 XNRWMOZDBLSWMG-CYBMUJFWSA-N 306.456 4.492 0 50 DIAA Cn1cc(CNc2cc(F)c(F)c(F)c2)c(C2CCCCC2)n1 225393659 IJTYUZWFXYCFSE-UHFFFAOYSA-N 323.362 4.497 0 50 DIAA O=c1[nH]c([C@H](F)c2ccc(C(F)(F)F)cc2)nc2ccccc12 225748255 URUSVHWRZCIMOR-CYBMUJFWSA-N 322.261 4.001 0 50 DIAA CC1CCN(Cc2cc(Br)ccc2Cl)CC1 230553669 VEQQXUQYJMYAPB-UHFFFAOYSA-N 302.643 4.334 0 50 DIAA Cc1cccc(O[C@@H](C)C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1 241171062 KDXPRDVRXSGOII-NVALYEJGSA-N 315.457 4.093 0 50 DIAA COc1ccc([C@H](NCc2scnc2C)C(C)C)c(F)c1 421840298 YPEVXFLZGMBXPN-MRXNPFEDSA-N 308.422 4.086 0 50 DIAA Cc1c[nH]nc1CN[C@@H]1CCC[C@H](c2ccc(Cl)cc2)C1 449730869 GMIHWJREXZRHFY-GOEBONIOSA-N 303.837 4.188 0 50 DIAA CC1(C)CCC[C@](C)(CNC(=O)c2cc(C(C)(C)C)on2)C1 1875356481 LYMILDPDNWGODC-SFHVURJKSA-N 306.450 4.308 0 50 DIAA Cc1cc(Cc2ccc(NCc3ocnc3C)cc2)cc(C)n1 2325777724 XRVIFKSDZDQNTJ-UHFFFAOYSA-N 307.397 4.198 0 50 DIAA Cc1cc2cc(CN[C@H](c3cncc(F)c3)C3CC3)ccc2n1C 2325787816 YOUPPSFLENPWFZ-FQEVSTJZSA-N 323.415 4.262 0 50 DIAA CC1=CC(C)(C)N([C@@H](O)C(Cl)(Cl)Cl)c2ccccc21 55075 YMLNQLYJTIAVAD-LBPRGKRZSA-N 320.647 4.377 0 50 DIAA Cc1ccccc1NC(=O)C[C@@H]1c2ccccc2CC(C)(C)N1C 343577 UKYROQSLELFTPS-LJQANCHMSA-N 322.452 4.331 0 50 DIAA biogenic O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccccc1 482188 MKNLGOXDUQNBOV-UHFFFAOYSA-N 322.389 4.253 0 50 DIAA CN(C)CCO[C@@](C)(c1ccccc1)c1ccc(Cl)cc1 2034754 KKHPNPMTPORSQE-SFHVURJKSA-N 303.833 4.182 0 50 DIAA in-man CCOc1ccc(-c2cc(C(=O)OC)c3cc(C)ccc3n2)cc1 2749540 WTUCZUUNLIMYTP-UHFFFAOYSA-N 321.376 4.396 0 50 DIAA O=C(/C=C/c1ccc(Cl)cc1)NCCSc1ccccc1 2812576 PUDSSWYITANFLN-DHZHZOJOSA-N 317.841 4.262 0 50 DIAA CCC(=O)Oc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 4842971 TYCNKNPDWYSBLJ-UHFFFAOYSA-N 321.735 4.047 0 50 DIAA CC(=O)c1sc2nc(-c3ccc(F)cc3F)ccc2c1N 9303562 JCSQUSLRDNHQDV-UHFFFAOYSA-N 304.321 4.026 0 50 DIAA CCCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1 14838852 BTGZBMYWMJNGKZ-UHFFFAOYSA-N 316.788 4.331 0 50 DIAA CCn1c(SCc2ccc(F)cc2)nnc1-c1ccoc1C 17054310 XJIILNBYEZBDKV-UHFFFAOYSA-N 317.389 4.298 0 50 DIAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 39580752 QGKQXZFZOIQFBI-WSIJOFGPSA-N 306.490 4.141 0 50 DIAA biogenic CCN(Cc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cn1 71746423 YOEQBMMWDDTYMS-UHFFFAOYSA-N 309.196 4.051 0 50 DIAA c1ccc(CO[C@@H]2CCC[C@H]2n2ccnc2-c2ccccn2)cc1 72427939 DJHRAHBFFNZURT-RTBURBONSA-N 319.408 4.256 0 50 DIAA COC1(c2noc(-c3cccc(-c4ccccn4)c3C)n2)CCC1 225600811 AUUKKFJLWCWTAL-UHFFFAOYSA-N 321.380 4.133 0 50 DIAA C[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccc(-n2ccnc2)cc1 245285422 XDVRKARJJUBLEL-PFNIEDPMSA-N 321.468 4.348 0 50 DIAA CN[C@@H](C)Cc1noc(-c2oc3c(ccc4ccccc43)c2C)n1 261851051 SSUZOQJWFQYTES-NSHDSACASA-N 321.380 4.095 0 50 DIAA COc1cccc2c1CC[C@H]2Nc1nc(-c2ccccc2)ns1 301662558 VDVHUWMKIBTARP-OAHLLOKOSA-N 323.421 4.313 0 50 DIAA COc1cc(C)c(CN2CCC[C@]3(CCC[C@H]3OC)C2)cc1C 1704344139 KRAJHQPYSAGAFP-WOJBJXKFSA-N 317.473 4.093 0 50 DIAA CCc1cc(CN2CCC3(CCc4ccccc4C3)CC2)no1 1875333598 CVPHPPVJBODXMO-UHFFFAOYSA-N 310.441 4.008 0 50 DIAA Fc1cccc(-c2ccc(Nc3ccn4ccnc4c3)nc2)c1F 2356168419 CLQQXBQPHHSPSF-UHFFFAOYSA-N 322.318 4.418 0 50 DIAA CC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1 211987 OPTVLYVLLNEJFF-IBGZPJMESA-N 324.811 4.315 0 50 DIAA O=C(NCCC1=CCCCC1)c1ccc(Br)cc1 362496 OTTNWIHSQOUADU-UHFFFAOYSA-N 308.219 4.069 0 50 DIAA CCOc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c1 450995 USPYSCPPSBINQW-UHFFFAOYSA-N 324.424 4.328 0 50 DIAA Cc1nc2ccc(C(=O)O[C@@H](C)c3ccccc3)cc2nc1C 4869003 NHWLLCVXKMVUDF-AWEZNQCLSA-N 306.365 4.165 0 50 DIAA Cc1c([C@H](C)NC2CCCC2)cnn1-c1ccc(F)cc1F 12706911 QAFXXYZHGKLIMR-NSHDSACASA-N 305.372 4.052 0 50 DIAA Cc1scc(C(=O)Nc2nccs2)c1-c1ccccc1 13330551 PBKRGYAOWYSXSB-UHFFFAOYSA-N 300.408 4.432 0 50 DIAA Cc1ccccc1N1CCN(Cc2c(C)[nH]c3ccccc23)CC1 71930755 SACBXLQWPLOBMB-UHFFFAOYSA-N 319.452 4.107 0 50 DIAA COc1cc(NC2CC(c3ccccc3C)C2)ccc1NC(C)=O 237305890 DEPYZTIQTJEFLW-UHFFFAOYSA-N 324.424 4.320 0 50 DIAA C[C@H](C1CCCCC1)N(C)C(=O)c1cc(COC(C)(C)C)on1 330398942 RANCEWUCHYGWPG-CYBMUJFWSA-N 322.449 4.031 0 50 DIAA C/C(=C\c1nnc([C@H]2CCCOC2)o1)c1ccccc1Cl 886065785 TYBLEXKRGSLDAR-ZKQHCESOSA-N 304.777 4.178 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(C/C=C/c1ccc(F)cc1)C2 1704297508 AIHFJCPWFZRTBL-QLGSUFQJSA-N 303.421 4.120 0 50 DIAA Cc1ccccc1OCC(=O)Nc1nc(-c2ccccc2)cs1 104182 LDOBFWSOGCXTDE-UHFFFAOYSA-N 324.405 4.136 0 50 DIAA CCOC(=O)c1c(C)c(C)n(CCc2c[nH]c3ccccc23)c1C 221485 MSCDVUKYUKXGKK-UHFFFAOYSA-N 324.424 4.314 0 50 DIAA biogenic Cc1cc(Cl)ccc1NC(=S)NCc1ccc(F)cc1 306929 GTJHWAZGBZAGJZ-UHFFFAOYSA-N 308.809 4.274 0 50 DIAA C[C@@H](O)c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 1926773 OCBVAJSAVLUMER-SNVBAGLBSA-N 321.207 4.445 0 50 DIAA O=C(/C=C/c1ccc(-c2ccccc2)o1)NCc1ccccc1 2584652 DYRCLRUVATZHLU-WYMLVPIESA-N 303.361 4.276 0 50 DIAA C=Cc1ccc(C(=O)N2CCC[C@H](Nc3ccc(F)cc3)C2)cc1 11840128 WSUUBVXTRBPASR-IBGZPJMESA-N 324.399 4.185 0 50 DIAA Cc1ccc(N[C@H]2CCCN(C(=O)CCC3(C)CC3)C2)cc1C 12319585 VGIHVCVUVDWHOW-SFHVURJKSA-N 314.473 4.287 0 50 DIAA Cc1c([C@H](C)NCCCc2ccccc2)cnn1-c1ccccc1 39394445 NWPIUUWEHUJODF-KRWDZBQOSA-N 319.452 4.464 0 50 DIAA O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2 43467997 PYDHHHKUANVSJV-UHFFFAOYSA-N 324.346 4.194 0 50 DIAA COc1cccc([C@@](C)(O)[C@H](c2ccccc2)c2ccccn2)c1 71767178 JRBOISJIUHBCSV-NHCUHLMSSA-N 319.404 4.130 0 50 DIAA C[C@H](Nc1ccc2c(c1)CCCC(=O)N2)c1nc2ccccc2o1 182441786 IDYBPWJLCIVFRO-LBPRGKRZSA-N 321.380 4.276 0 50 DIAA Clc1cnc(N2CCCC[C@@H]2c2nc3ccccc3o2)nc1 329209145 BYWNFWHSLLEDFF-CYBMUJFWSA-N 314.776 4.003 0 50 DIAA CCc1c(C(=O)Nc2cnc([C@H](C)CC)nc2)csc1C 2325840851 UAOIVFBNWVOSCN-SNVBAGLBSA-N 303.431 4.175 0 50 DIAA Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccco1 127500 KTFGYHXOGPMTCD-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccccc1C(=O)O 391886 LJFJPDHXAWVDSA-ZENOOKHLSA-N 304.386 4.002 0 50 DIAA in-vitro O=C(NC(c1ccccc1)c1ccccc1)c1ccc(F)cc1 431965 BADKRQPGXLYDGH-UHFFFAOYSA-N 305.352 4.345 0 50 DIAA COc1ccccc1OCCSc1nc2ccccc2s1 2125306 GSYHIBMIYXGVIU-UHFFFAOYSA-N 317.435 4.476 0 50 DIAA CCCCOc1ccc(CN2CCN(c3ccccc3)CC2)cc1 2893733 YJSDBLAFRQNHDS-UHFFFAOYSA-N 324.468 4.188 0 50 DIAA Cc1cc(C)c(OCCN(C)Cc2ccccc2)c(Cl)c1 4914455 LOLXGYFWJUPJPV-UHFFFAOYSA-N 303.833 4.468 0 50 DIAA OCCCn1cnc(-c2ccccc2)c1-c1ccc(Cl)s1 65404520 WILAMORSJAELFJ-UHFFFAOYSA-N 318.829 4.314 0 50 DIAA COc1ccc(F)cc1-c1nccn1[C@H](C)CCCC(C)(C)O 67743298 SGYZSAVUNZEDKS-CYBMUJFWSA-N 320.408 4.200 0 50 DIAA COc1cc(C)c(-c2nccn2[C@@H]2CCCOC2)cc1C(C)C 72425205 POHRGHHSHHABSH-OAHLLOKOSA-N 314.429 4.342 0 50 DIAA O=C(c1ncoc1C1CC1)N1CCCC[C@H]1c1cccc(F)c1 77375791 IUHFJKSNGAAFJM-HNNXBMFYSA-N 314.360 4.059 0 50 DIAA COc1ccc(-c2ccc([C@H](C)N3CCCC3)cc2)cc1CO 96136553 BLTYHOAJOYKDEK-HNNXBMFYSA-N 311.425 4.011 0 50 DIAA O=C(c1c(F)c(F)c(F)c(F)c1F)c1ccnc2ccccc12 169725927 OYJNGCBMBMMIQG-UHFFFAOYSA-N 323.220 4.161 0 50 DIAA CN(C(=O)NC[C@H]1CCCO[C@H]1C(C)(C)C)C1CCCCCC1 170631349 GGLIQAFVDOZMCE-NVXWUHKLSA-N 324.509 4.192 0 50 DIAA C[C@H](c1cnccn1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1 184545372 QIUCQUHFQNWFIC-CYBMUJFWSA-N 324.403 4.038 0 50 DIAA C[C@@H](C1CC1)n1nccc1NCc1ccc(OCC2CC2)cc1 190933734 VQCAIWDPAPCCCX-AWEZNQCLSA-N 311.429 4.255 0 50 DIAA Cc1ccnc(C)c1NC(=O)Cc1coc2cc3c(cc12)CCC3 643903119 ZQQXNMXRXSDCFV-UHFFFAOYSA-N 320.392 4.115 0 50 DIAA CC(C)(C)C1CC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1 1186579111 SJAAULPOIOQKGZ-UHFFFAOYSA-N 322.456 4.264 0 50 DIAA CC1=NO[C@H](CN[C@H](C)[C@@H](C)c2ccc(CC(C)C)cc2)C1 1474648788 OOBGKNGFSYPYHW-MDZRGWNJSA-N 302.462 4.132 0 50 DIAA Cc1cc(C)n(C2CN(c3cc(C)c4ccc(C)c(C)c4n3)C2)n1 1529099170 SFQAOASUEVHOPC-UHFFFAOYSA-N 320.440 4.035 0 50 DIAA Cc1ccc(Sc2c(C)nn(C(=O)c3cccnc3)c2C)cc1 89499 SDXNZJVZDUYBLZ-UHFFFAOYSA-N 323.421 4.043 0 50 DIAA O=C(O)c1ccc(NCn2c(=S)sc3ccccc32)cc1 393966 DKDLNTQSYSQOAY-UHFFFAOYSA-N 316.407 4.200 0 50 DIAA CCC(=O)c1c(C)nc2n(Cc3ccccc3)c3ccccc3n12 440471 OFBADXKDXJORDT-UHFFFAOYSA-N 317.392 4.238 0 50 DIAA COc1c(Cl)cc(C(=O)Nc2ccc(F)cc2)cc1Cl 452054 WGEKORMKSLAUQC-UHFFFAOYSA-N 314.143 4.393 0 50 DIAA COc1ccccc1CNC(=S)Nc1cccc2ccccc12 610796 CAKIJGCBJXYPBI-UHFFFAOYSA-N 322.433 4.335 0 50 DIAA CCC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 1125336 JYFKCIOARKHOHO-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA CCCCOc1ccc(C(=O)Nc2ccc(OC)cc2C)cc1 2863290 KTNFCAWGXZDFEC-UHFFFAOYSA-N 313.397 4.435 0 50 DIAA CC[C@@H](Oc1ccccc1F)C(=O)Nc1c(C)cccc1C 8497021 PPELJUACEONSEL-OAHLLOKOSA-N 301.361 4.239 0 50 DIAA Clc1cccc(CN2CCC[C@@H](Nc3ccccc3)C2)c1 12307618 KGIAAEFPASUGCU-GOSISDBHSA-N 300.833 4.417 0 50 DIAA Cc1occc1C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1 16605642 NZHLEGVPCJESLV-UHFFFAOYSA-N 316.357 4.411 0 50 DIAA COC(=O)c1sc2cccc(Br)c2c1Cl 17031252 RZDOEPMYBVRGPM-UHFFFAOYSA-N 305.580 4.104 0 50 DIAA CCCCn1nc(C)c2c1NC(=O)C[C@@H]2c1cc(C)ccc1C 65407589 ATVGIKSTQJNQNI-MRXNPFEDSA-N 311.429 4.083 0 50 DIAA CNc1ccc(-c2cccc([C@H](C)N3CCCC3)c2)cc1C(=O)O 67805095 BQISTKLSJUAVJQ-AWEZNQCLSA-N 324.424 4.250 0 50 DIAA O[C@]1([C@H](c2ccccc2)c2ccccn2)CCCc2ccccc21 71767134 CJPSKHSJOBNTAC-FGZHOGPDSA-N 315.416 4.438 0 50 DIAA COC1CCN(C(=O)Nc2cccc(-c3ccc(C)cc3)c2)CC1 299796974 ONOVYUMWSNIIFA-UHFFFAOYSA-N 324.424 4.305 0 50 DIAA CCc1nc(C(C)C)ccc1-c1nc([C@@](C)(CC)OC)no1 896313676 MOSDPVUQAFMIST-QGZVFWFLSA-N 303.406 4.089 0 50 DIAA Cc1cc(NC(=O)NC2[C@H]3CCCC[C@H]23)ccc1-c1ccncc1 1875265778 NVPWFOQGTSJPBM-ROUUACIJSA-N 321.424 4.367 0 50 DIAA Cn1nc(-c2ccccc2)cc1-c1cccc2c(O)nccc12 2325870411 WMDWCPRBBPHGIN-UHFFFAOYSA-N 301.349 4.008 0 50 DIAA Cc1cc2nc(-c3ccccn3)c(-c3ccccn3)nc2cc1C 119372 NACXMBPTPBZQHY-UHFFFAOYSA-N 312.376 4.371 0 50 DIAA CCC[C@@H](C)NC(=O)c1c(-c2ccccc2Cl)noc1C 288091 SQDWZCSWFCYARU-SNVBAGLBSA-N 306.793 4.222 0 50 DIAA CC[C@H](C)N(Cc1ccsc1)C(=O)C1CCC(OC)CC1 55569054 YXTCOCRJSZASTF-JEYLPNPQSA-N 309.475 4.080 0 50 DIAA CC(C)(C)C(=O)N1CCC[C@H](CCc2ccc(F)cc2F)C1 65531188 MJSWNNBJKUASOP-CYBMUJFWSA-N 309.400 4.182 0 50 DIAA Cc1sc(C(=O)O)cc1CN1CCC[C@H](C(C)(C)C)CC1 122768204 XSBUYYJVEFHAON-AWEZNQCLSA-N 309.475 4.403 0 50 DIAA C[C@@H]1CCCCN1C(=O)c1cc(-c2ccccn2)ccc1Cl 168645026 DIYWEBGPCGKBOM-CYBMUJFWSA-N 314.816 4.417 0 50 DIAA COc1ccc(F)cc1CN[C@H]1CCCc2c(OC)cccc21 194964452 GIOFKEALVUMFLJ-KRWDZBQOSA-N 315.388 4.010 0 50 DIAA CC[C@@H](NC(=O)c1c(F)ccc(C)c1Cl)c1ccccn1 534576017 RARLBDMXSUOLOG-GFCCVEGCSA-N 306.768 4.064 0 50 DIAA C[C@@H](CCc1c[nH]c2ccccc12)NCc1cc(C2CC2)on1 534640913 ZSYUJKWONJBENM-ZDUSSCGKSA-N 309.413 4.144 0 50 DIAA Cc1ccc(CCNC(=O)c2cncc3c(Cl)cccc23)cc1 2325854560 KCTNGVUBBDUBEN-UHFFFAOYSA-N 324.811 4.169 0 50 DIAA CCOC(=O)c1cnc2c(C)cccc2c1Nc1cccc(O)c1 81001 VSGPUMHBRRXHPH-UHFFFAOYSA-N 322.364 4.169 0 50 DIAA CC(=O)Nc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 199334 QSJPKBBKQQTCMU-UHFFFAOYSA-N 322.452 4.100 0 50 DIAA CO[C@@H]1CCCC[C@@H]1NCCc1ccc(Cl)cc1Cl 293457 IUSFWLVPOJVAGO-LSDHHAIUSA-N 302.245 4.083 0 50 DIAA C1=C(CCNC2CCN(CCc3ccccc3)CC2)CCCC1 2498880 COJUCPWZTNALIT-UHFFFAOYSA-N 312.501 4.174 0 50 DIAA Cc1ccc(C(C)C)c(OC[C@@H](O)CN2[C@@H](C)CCC[C@H]2C)c1 4030971 OYNHPMMPKUTFQD-KSZLIROESA-N 319.489 4.121 0 50 DIAA COc1ccc(OCCSc2nc3ccccc3o2)cc1 5170453 DPCZJBZADDUHLA-UHFFFAOYSA-N 301.367 4.008 0 50 DIAA CCc1cc2c(=O)n(-c3cccc(C)c3C)c(=S)[nH]c2s1 6294638 CCBBWRBENNPUEM-UHFFFAOYSA-N 316.451 4.289 0 50 DIAA CC(C)c1ccc(OC[C@H](O)CNC(C)(C)CC(C)(C)C)cc1 22146807 PYEUFQQEZSBNID-QGZVFWFLSA-N 321.505 4.354 0 50 DIAA Cc1cc(NCCN2CCCCC2)nc2cc(Cl)ccc12 23550109 QWVBRJBKBFPBFV-UHFFFAOYSA-N 303.837 4.094 0 50 DIAA COCc1ccc(C(=O)N(Cc2sccc2C)CC(C)C)o1 55060487 LIKUBJFJDZPIDX-UHFFFAOYSA-N 321.442 4.094 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)NCCCC[C@@H]1CCCO1 97636538 VBYBQFKRKXFGEJ-CQSZACIVSA-N 310.825 4.119 0 50 DIAA CC(=O)Oc1ccc([C@@H]2OC[C@@H]3[C@H](C)[C@@H]2C(C)=C[C@H]3C)cc1 239412452 SRZZJSRTPWVXAD-OIWYGGCTSA-N 300.398 4.148 0 50 DIAA CC(C)c1n[nH]c(CN2CCCC[C@H]2c2cc3ccccc3[nH]2)n1 330297541 GYFBRUAHZDNQKK-KRWDZBQOSA-N 323.444 4.137 0 50 DIAA COc1ccc2oc([C@@H](C)NCc3ccncc3F)c(C)c2c1 449128625 SVKBHWSNLCWTJM-GFCCVEGCSA-N 314.360 4.135 0 50 DIAA Cc1ccc2cc(CN3CC[C@@H](Cc4nccs4)C3)ccc2n1 898071371 JORAIPWLUWDYGV-INIZCTEOSA-N 323.465 4.064 0 50 DIAA Cc1ncc(Cl)c(NCc2ccccc2C(F)(F)F)n1 1704316326 MMHPXDUBZQTYMH-UHFFFAOYSA-N 301.699 4.069 0 50 DIAA O=C(c1cccc2ncsc12)N1CC[C@@H]1c1ccc(F)cc1 2100537081 HZDAMIYIMVUNJL-OAHLLOKOSA-N 312.369 4.023 0 50 DIAA C[C@@H](C(=O)OCCCc1cncs1)c1cc2ccccc2o1 2325755784 AZGUKVICDBBTNG-GFCCVEGCSA-N 315.394 4.169 0 50 DIAA Cc1nn(C(=O)c2ccc(Cl)cc2Cl)c(C)c1Cl 37167 PAWVSMXYNVFDOE-UHFFFAOYSA-N 303.576 4.149 0 50 DIAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc(Br)o1 37770 TXGZSIWJHJSDMP-UHFFFAOYSA-N 318.529 4.087 0 50 DIAA CCOC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1 286710 STZJGGHHJOPDIT-UHFFFAOYSA-N 318.760 4.161 0 50 DIAA O=C(NC(=O)c1cccc2ccccc12)Nc1ccc(Cl)cc1 300637 ORJBZNWXGLUAOM-UHFFFAOYSA-N 324.767 4.455 0 50 DIAA COC(=O)c1c(C)oc2ccc(OCc3ccc(C)cc3)cc12 389367 VBXSXPRAVYNZIK-UHFFFAOYSA-N 310.349 4.415 0 50 DIAA biogenic Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C[C@@]2(C)c1ccccc1 1829636 IHEKWKZTUYZTBC-NRFANRHFSA-N 319.404 4.013 0 50 DIAA biogenic Cc1cc2oc(=O)cc(CN3CCCC[C@H]3C)c2c(C)c1Cl 2365505 WBCDOZMPCKMONV-GFCCVEGCSA-N 319.832 4.438 0 50 DIAA biogenic CCOc1cc(NC(=O)c2ccc(C)cc2)ccc1OC(F)F 2795722 RXOGIQLZJLGKHS-UHFFFAOYSA-N 321.323 4.247 0 50 DIAA CCc1ccccc1OCCCCOc1cccc(OC)c1 2904796 ZIOKHXFWYOWFEZ-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA c1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)o2)cc1 2911427 CLOJPNFGSCBISF-UHFFFAOYSA-N 321.405 4.434 0 50 DIAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 3849851 WYZDXEKUWRCKOB-XDQPPUBWSA-N 304.474 4.349 0 50 DIAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2nc3c(s2)CCCC3)C1(C)C 4511955 HVYQPEABVVQOSH-RISCZKNCSA-N 304.459 4.199 0 50 DIAA CC(C)=CCN1CCC(CCC(=O)Nc2ccccc2)CC1 11998638 BXWZJPSBERVVAI-UHFFFAOYSA-N 300.446 4.084 0 50 DIAA Cc1ccc2c(C(=O)N(C)[C@@H](C)c3ccccn3)cc(C)nc2c1 55061071 NLNDMDISGKQZTG-HNNXBMFYSA-N 319.408 4.080 0 50 DIAA Cc1nccn1CC[C@H]1CCCCN1Cc1cc2ccccc2o1 77377586 QFLWSCNSHWETHD-GOSISDBHSA-N 323.440 4.383 0 50 DIAA Cc1cccc(C)c1NC(=S)OCCN1[C@@H](C)CCC[C@@H]1C 96027794 LOZHHARHRPPQGG-HOTGVXAUSA-N 320.502 4.280 0 50 DIAA Cc1ncsc1CCOC(=O)C12C[C@H]3C[C@@H](CC(C)(C3)C1)C2 102131993 WHVOBKOFRPIJMJ-DIOPXHOYSA-N 319.470 4.144 0 50 DIAA c1ccc2cc([C@H]3C[C@@H]3c3nc(Cc4ccon4)no3)ccc2c1 225595287 XRLVZVFBRFYTPU-SJORKVTESA-N 317.348 4.073 0 50 DIAA COc1ccc([C@@H]2CCCCCN2C(=O)/C=C/C(C)C)cc1 252483822 FJCUCIOLDZQFJS-RORWEDLISA-N 301.430 4.351 0 50 DIAA Cc1cc(C)c2c([C@H]3Oc4ccccc4C3=O)cc(=O)oc2c1C 253403778 HKRAGOMFTSSNBL-HXUWFJFHSA-N 320.344 4.035 0 50 DIAA biogenic CSc1cccc(F)c1C(=O)Nc1cc(C)c(O)c(C)c1 253429777 GFZSRUCLGCDSON-UHFFFAOYSA-N 305.374 4.122 0 50 DIAA CC(=O)c1cc(Br)c(Cl)c(C(F)(F)F)c1 263623978 MHMIKHUHVYVCAD-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cc1oc(-c2ccsc2)nc1COc1ccc2cncnc2c1 357205359 VNMJLHYVHMFWSE-UHFFFAOYSA-N 323.377 4.234 0 50 DIAA CCCc1cnc(NCC[C@H]2CCCCN2C2CCCC2)nc1 670460169 ZJACSRRGOPEJCG-GOSISDBHSA-N 316.493 4.028 0 50 DIAA CC1(C)Cc2ccccc2C(CSc2nc3ccccc3[nH]2)=N1 104186 PNSCAIWYNDYTJT-UHFFFAOYSA-N 321.449 4.479 0 50 DIAA C[C@@H]1CCCC[C@H]1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F 198294 JQKNIVJILBHMFB-HTQZYQBOSA-N 321.261 4.175 0 50 DIAA Cc1cc(C)cc(C[C@H]2CC(=O)N(c3cc(C)ccc3C)C2=O)c1 249088 JMIBHLWQHPXEQE-SFHVURJKSA-N 321.420 4.042 0 50 DIAA COc1ccccc1NC(=O)c1ccc2c3c(cccc13)CC2 445477 OCXRPYVXLTUWRY-UHFFFAOYSA-N 303.361 4.199 0 50 DIAA CCOc1ccccc1OCCOc1cccc2cccnc12 2983865 YVQDXBUFLNKAON-UHFFFAOYSA-N 309.365 4.091 0 50 DIAA C[C@H](NC(=O)c1cccs1)c1ccc(Br)cc1 4656413 ZHELTXWZAHZFBU-VIFPVBQESA-N 310.216 4.002 0 50 DIAA COc1ccccc1CN(Cc1csc(C(C)=O)c1)C1CC1 55182533 QMTOOZZELPMRGR-UHFFFAOYSA-N 315.438 4.124 0 50 DIAA Cc1ccc(-c2nccn2[C@H](C)c2nccs2)c(C)c1F 67786792 QHKRRGVIVQEFKL-GFCCVEGCSA-N 301.390 4.372 0 50 DIAA CCc1noc(C)c1NC(=O)N1CC[C@H](C)C[C@H]1c1ccco1 120234983 UJKBYWLGOMYCER-FZMZJTMJSA-N 317.389 4.144 0 50 DIAA O=C(CC/C=C/c1ccccc1)N1CCC[C@@H](C(F)(F)F)C1 172386553 UJHSVZHSWBOAKE-BCFOUKGLSA-N 311.347 4.281 0 50 DIAA FC(F)(F)c1c2c(nc3cc(-c4ccccc4)nn13)CCCC2 408894374 QFIOYZNQJWJYCG-UHFFFAOYSA-N 317.314 4.294 0 50 DIAA CC1(C)CN(C(=O)c2cccn2C2CC2)C[C@H]1c1ccccc1 426526070 KFSHSWDRTLZJEW-KRWDZBQOSA-N 308.425 4.089 0 50 DIAA Cc1nc(C(C)C)oc1CN1CCCC[C@@H]1c1nccs1 428416234 FDGDFXVFBPGNRF-CYBMUJFWSA-N 305.447 4.290 0 50 DIAA Cc1ccc(-c2ccc(OCc3ccc(C(=O)O)cc3)cn2)cc1 1875389285 IRFIZXSHOPJPQF-UHFFFAOYSA-N 319.360 4.334 0 50 DIAA COc1ccc(NC(=O)CSc2ccc(C)cc2)cc1Cl 328924 ZFPRQWHVBBZFQP-UHFFFAOYSA-N 321.829 4.388 0 50 DIAA CCCCNCCCOc1ccc(Br)cc1Cl 3001227 DFVNFSLEYVFWTE-UHFFFAOYSA-N 320.658 4.261 0 50 DIAA CCCNc1cc(C)nc2c(-c3ccccc3Cl)c(C)nn12 7636191 SEJOOGNBFZQILU-UHFFFAOYSA-N 314.820 4.488 0 50 DIAA CCCCN(CC)Cc1c(C)nc2ccc(CC)cc2c1O 8714141 JDFYOMFSESQBII-UHFFFAOYSA-N 300.446 4.433 0 50 DIAA Cc1ccc(C)c(CN2CCC(CO)(Cc3ccccc3)CC2)c1 12584547 PXCKHMAZUXFEJU-UHFFFAOYSA-N 323.480 4.121 0 50 DIAA Clc1ccc(S[C@@H]2CCN(Cc3ccccc3)C2)nc1 253425583 FJMUWRSZDWHNIJ-OAHLLOKOSA-N 304.846 4.102 0 50 DIAA CN(Cc1cccc(C(=O)O)c1)[C@@H]1CCC[C@@H]1c1ccccc1 263433232 SWQZOINEPAMWLN-RTBURBONSA-N 309.409 4.153 0 50 DIAA Cc1ccc([C@H]2CCCN2c2nc(O)c3ccccc3n2)cc1C 301275977 WODMDWGWBNXOCF-GOSISDBHSA-N 319.408 4.294 0 50 DIAA O=C(c1sccc1Cl)N1Cc2ccccc2C(F)(F)C1 671779781 YDFPHNLUGIDVGP-UHFFFAOYSA-N 313.756 4.149 0 50 DIAA Cc1ccc(N2CCC(N[C@@H](C)CCC(C)(C)C)CC2)nc1 952963053 SGVBPYFDHGYARK-INIZCTEOSA-N 303.494 4.163 0 50 DIAA Cn1ccc2ccc(NC(=O)N3C[C@H]4CCCCCC[C@H]43)cc21 1875262372 NBIBJFBFKKJASY-NVXWUHKLSA-N 311.429 4.365 0 50 DIAA Cc1ccccc1C1CC(N(C(=O)c2ccc(N)cc2)C2CC2)C1 1875263818 VYOAWSMVZDURPM-UHFFFAOYSA-N 320.436 4.128 0 50 DIAA Cc1ncsc1C(=O)Nc1cc(-c2ccccc2)c(C)c(C)n1 1940193434 HICOTFHFNSHOIS-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA CCc1ccc(OCC(=O)Oc2ccc3ccccc3c2)cc1 123948 QTYSZLBKWYGXDQ-UHFFFAOYSA-N 306.361 4.387 0 50 DIAA COc1ccc(/C=C/C(=O)Nc2cccc(C(F)(F)F)c2)cc1 228472 IONTUKDTVVMKOA-JXMROGBWSA-N 321.298 4.366 0 50 DIAA biogenic O=C(NC1CCCC1)C(Cl)(c1ccccc1)c1ccccc1 1457142 JOHQNRUHBPTPGH-UHFFFAOYSA-N 313.828 4.228 0 50 DIAA CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 1530613 CURUTKGFNZGFSE-UHFFFAOYSA-N 309.494 4.402 0 50 DIAA biogenic,fda CCN(CC)CCn1c2ccc(C)cc2c2nc(C)sc21 2228280 ABGJCHGVOWVKGN-UHFFFAOYSA-N 301.459 4.210 0 50 DIAA CC(C)Oc1ccc(-c2ncccc2C(=O)N2CCCCC2)cc1 97480103 VMAFQNJKCDVRPD-UHFFFAOYSA-N 324.424 4.162 0 50 DIAA c1cc(CN2CCC[C@H](c3ccncn3)C2)cc(-c2ccco2)c1 97713502 ZRRQIEWVOAIHSC-SFHVURJKSA-N 319.408 4.116 0 50 DIAA C[C@@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@H](C)C2=C1[C@H]1C=C[C@H]2C1 101002916 ILNDWVYKQRIFHI-MDLJMBGESA-N 314.450 4.007 0 50 DIAA CC(=O)c1cc(C)ccc1OC(=O)c1ccccc1OC(C)C 113839012 USSCWGQPRUXUHP-UHFFFAOYSA-N 312.365 4.204 0 50 DIAA C[C@@H]1CCC[C@@H]1N1CCO[C@@H](c2ccc(Br)cc2)C1 222095597 VFVQTNJXXPSXBA-UHOFOFEASA-N 324.262 4.011 0 50 DIAA FC(F)(F)c1ccc2nc(C(F)(F)Br)[nH]c2c1 1775956282 IXQNAADZUGSFEL-UHFFFAOYSA-N 315.039 4.026 0 50 DIAA C[C@@H](c1ccccc1)C1CCN(C(=O)N[C@H]2CC23CCC3)CC1 1875332532 XCVDOQPTTXJFMF-YJBOKZPZSA-N 312.457 4.154 0 50 DIAA Cc1cn2cc(-c3cncc(NCC4CC4)c3)cc(Cl)c2n1 2325854372 ALKXHSCAQLCJFX-UHFFFAOYSA-N 312.804 4.180 0 50 DIAA c1nc2sc3c(c2c2nnc(C4CCCCC4)n12)CCCC3 98620 OMNRHXJOBBKGEL-UHFFFAOYSA-N 312.442 4.266 0 50 DIAA Cc1ccccc1-c1nc2c(Cl)cc(Cl)cc2c(=O)o1 182070 ZEKDYPXOZBPTPM-UHFFFAOYSA-N 306.148 4.470 0 50 DIAA CCOC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc(C)c1C 483721 MMVVCKDPNADCAF-UHFFFAOYSA-N 323.458 4.162 0 50 DIAA FC(F)(F)c1cccc(OCCn2cnc3ccccc32)c1 527840 HIRDZLRDRDYKFG-UHFFFAOYSA-N 306.287 4.134 0 50 DIAA O=C1O/C(=C\Br)CC[C@H]1c1cccc2ccccc12 3871776 BYUCSFWXCMTYOI-WQTVUKCASA-N 317.182 4.497 0 50 DIAA in-vitro Oc1cccc(Nc2nc(C(F)(F)F)nc3ccccc23)c1 4226215 UJLCVEGIZYTCFZ-UHFFFAOYSA-N 305.259 4.098 0 50 DIAA O=C(C[C@@H](C(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 5344490 CSHSZHDFSIFMNT-CQSZACIVSA-N 323.175 4.435 0 50 DIAA COc1cccc(N2CCN(CC[C@H](C)c3ccccc3)CC2)c1 6248210 VXKXRZJLYIOSDF-SFHVURJKSA-N 324.468 4.011 0 50 DIAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC1CCC1 11878434 GRADRQHYPGGUCO-QGZVFWFLSA-N 309.457 4.336 0 50 DIAA COc1ccc(-c2ncnc3c(C)csc23)c2cccnc12 20599734 AEIUCQFUWUORBV-UHFFFAOYSA-N 307.378 4.224 0 50 DIAA Cc1cc(C[C@H](C)n2ccnc2-c2ccc(Cl)s2)[nH]n1 72421452 LMTQHMAXBRKXQH-JTQLQIEISA-N 306.822 4.100 0 50 DIAA Cc1nc2n(n1)[C@@H](c1ccccc1Cl)C=C(c1ccccc1)N2 100716836 SPIXOTSRPGALIZ-QGZVFWFLSA-N 322.799 4.296 0 50 DIAA Clc1c(Br)ccc2c1cnn2[C@@H]1CCCCO1 114547962 YXQNMBVTZTZLEA-NSHDSACASA-N 315.598 4.151 0 50 DIAA O=C(c1cc(C2CC2)on1)N1C[C@H]2CCCC[C@@]21c1ccccc1 240412814 FNZZBNCPSHJCJP-OXQOHEQNSA-N 322.408 4.094 0 50 DIAA C[C@@]12C3=C4C[C@]5(C)[C@H]6[C@@H]7[C@@H]([C@@H]8[C@@H]1[C@@H]1[C@@H]3C[C@@H]3[C@@H]1[C@@H]8[C@@]7(C)[C@H]35)[C@H]2[C@H]46 257356199 GSGHSWYVLRTSPS-PSFTWZPESA-N 302.461 4.229 0 50 DIAA Cc1ccc(CN(C(=O)c2ccn(C)c2C)C2CCCC2)s1 426590054 XXVGHIWUWUSICM-UHFFFAOYSA-N 316.470 4.288 0 50 DIAA CSc1cccc(NC(=O)CSc2ccc(C)cc2)c1 172880 MHLWBPYCLXBONT-UHFFFAOYSA-N 303.452 4.448 0 50 DIAA CCOc1ccccc1NC(=O)c1ccc(SC)cc1OC 456063 NEAIOLIVAFOPKF-UHFFFAOYSA-N 317.410 4.068 0 50 DIAA Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C[C@]2(C)c1ccccc1 1829635 IHEKWKZTUYZTBC-OAQYLSRUSA-N 319.404 4.013 0 50 DIAA biogenic COc1ccc(C2(O)c3ccccc3Oc3ccccc32)cc1 4026861 ZYACEJZTEMQQEU-UHFFFAOYSA-N 304.345 4.085 0 50 DIAA biogenic,in-vitro Cc1ccc(-c2nnc(COc3ccccc3Cl)o2)cc1 4842201 FTLLBKCTPRUYAS-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA Cc1cccc(C(=O)Nc2ccc(NCc3ccncc3)cc2)c1 4865945 INKGZSXJSLTRIP-UHFFFAOYSA-N 317.392 4.254 0 50 DIAA O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccco2)s1 9137682 MZPNCNITHMAIGD-UHFFFAOYSA-N 320.761 4.096 0 50 DIAA Cc1ccc(C(=O)N[C@@H](c2ccc(C)cc2)c2cccnc2)cc1 15839667 JGUPUNMFAXSXJZ-FQEVSTJZSA-N 316.404 4.218 0 50 DIAA C[C@@H](CCc1ccccc1)n1c(=S)[nH]c2ccccc2c1=O 17032153 MBBDTYBDDBNFFE-ZDUSSCGKSA-N 310.422 4.253 0 50 DIAA O=C(c1cccc(F)c1)N1CCC[C@H]1c1ccc(Cl)cc1 36620566 PJBQIXDUYDSJAS-INIZCTEOSA-N 303.764 4.456 0 50 DIAA CCC[C@H](C)CN1CCC(n2cc(C3CCCC3)nn2)CC1 55270568 QTMOMSKNOVUMIB-HNNXBMFYSA-N 304.482 4.009 0 50 DIAA CC(C)c1nn(C)c2nc(-c3nc4ccccc4n3C(C)C)[nH]c12 63855984 HJGSMCMILNCIBM-UHFFFAOYSA-N 322.416 4.017 0 50 DIAA CC(C)(C)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 71770468 QLWFRHASKRGRQW-UHFFFAOYSA-N 324.829 4.405 0 50 DIAA Cc1noc(C2CC2)c1NC(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 248402486 VHZOTQFALGSGPK-FHSNZYRGSA-N 317.433 4.197 0 50 DIAA O=C(Nc1cccc(-c2ccc(Cl)cc2)c1)[C@H]1CCCO1 825550602 JWFRLSFTUKNSLF-MRXNPFEDSA-N 301.773 4.125 0 50 DIAA C[C@@H]1CC[C@H](NC(=O)NC2CCC(C3CCC3)CC2)[C@H](C)C1 1311992413 XHJKHRMJNUTHMK-OCLKOUHBSA-N 306.494 4.469 0 50 DIAA c1ccc(Oc2ccc3c(c2)c2c4n3CCN[C@H]4CCC2)cc1 282318 ISANZSNJQZJFID-SFHVURJKSA-N 304.393 4.414 0 50 DIAA COc1ccc(/C=C(/C(=O)NC2CCCC2)c2ccccc2)cc1 302728 AVDPGVMXNWXFAJ-HMMYKYKNSA-N 321.420 4.295 0 50 DIAA CCCSc1ccccc1Nc1nc(Cl)nc(Cl)n1 2913724 KXGFVDYTGGQNRQ-UHFFFAOYSA-N 315.229 4.424 0 50 DIAA C[C@@H](NCc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2 4298687 OQZOUFRJMFWKRA-SFAMEIPESA-N 313.441 4.110 0 50 DIAA CCOc1ccccc1NC(=O)c1ccc(Cl)cc1OCC 4841412 VZTAMLFHOLUXHK-UHFFFAOYSA-N 319.788 4.390 0 50 DIAA CC(C)(C)c1ccccc1NC(=O)c1ccc2c(c1)OCCO2 7264447 XBHAGJRJYGQZGH-UHFFFAOYSA-N 311.381 4.008 0 50 DIAA C[C@H](CCc1ccccc1)N1C(S)=N[C@@H]2C=C(Cl)C=C[C@H]21 12383447 DGQPNDLUJBWOAD-DAXOMENPSA-N 318.873 4.039 0 50 DIAA CSc1cccc(NC(=O)NCc2ccc(Cl)cc2)c1 13320054 BQVMAOOLYJZZII-UHFFFAOYSA-N 306.818 4.384 0 50 DIAA Cc1cc(NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)no1 13744823 ZGBQKKMBUPAOQV-CQSZACIVSA-N 322.364 4.056 0 50 DIAA Cc1ccc2cccc(NC(=O)Cc3ccc(Cl)cc3)c2n1 16246905 GSJGNAPJORULOC-UHFFFAOYSA-N 310.784 4.378 0 50 DIAA CCn1ccc(-c2cccc(-c3cc(C)nc(C(C)C)n3)c2)n1 20782679 IJFQIMJEYJQVGA-UHFFFAOYSA-N 306.413 4.459 0 50 DIAA O=C(NCc1ccccc1)N1CCC[C@H]1c1ccc(Cl)cc1 36619723 ZTVCNBZYQUIDNY-KRWDZBQOSA-N 314.816 4.387 0 50 DIAA Cc1cc(N2CCCCCC2)n2nc(-c3ccccc3)c(C)c2n1 40216581 XYUZESMDOWMDRO-UHFFFAOYSA-N 320.440 4.394 0 50 DIAA FC(F)Oc1ccccc1CN1CCCC[C@@H]1c1ccccn1 216028066 JRMYTIZNFUTRLX-MRXNPFEDSA-N 318.367 4.410 0 50 DIAA Cc1cccc(N2C(=S)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C)c1 216172686 ITRPQVDAAKDQCV-IRWQIABSSA-N 324.449 4.176 0 50 DIAA O[C@@H](CN1CCC[C@H]1c1nc2ccccc2s1)c1ccccc1 247796058 RNYDSULXEGZJTK-IRXDYDNUSA-N 324.449 4.167 0 50 DIAA CC(C)c1nnc(N(C)Cc2cccc(C(F)(F)F)c2)s1 301722004 KAYSHDMCZSXCOJ-UHFFFAOYSA-N 315.364 4.317 0 50 DIAA C[C@H](c1ccc(-c2cccc(F)c2C(=O)O)cc1)N1CCCC1 534643810 CRRFSNNCVXTEHA-CYBMUJFWSA-N 313.372 4.348 0 50 DIAA CCCc1nnc(SCc2c(Cl)cncc2Cl)o1 865360253 OXLRTJJZVAMMRJ-UHFFFAOYSA-N 304.202 4.016 0 50 DIAA Cc1ccccc1-c1ccccc1C(=O)N1Cc2ccncc2C1 1449128546 DXNLMEYRYHPXKL-UHFFFAOYSA-N 314.388 4.213 0 50 DIAA O[C@@H]1CCC[C@]12CCCN(Cc1c(Cl)cccc1Cl)C2 1704343450 HPVUBOZMZLYZPQ-HZPDHXFCSA-N 314.256 4.120 0 50 DIAA Cc1ccc(-c2ccccc2)cc1C(=O)NCC[C@H]1CC[C@H](C)O1 1875341743 FUICEGFTQFBUDV-QFBILLFUSA-N 323.436 4.349 0 50 DIAA COc1ccc2[nH]c(CN3CC(C)(C)[C@@H]3c3cccnc3)cc2c1 2325788666 VQZGBBZPXPZTJP-IBGZPJMESA-N 321.424 4.155 0 50 DIAA C[C@H]1CC[C@H]2CN=C(N[C@@H](C)c3ccc(C(C)(C)C)cc3)N2C1 2325864151 HVSWTHSOWRDFQL-MPGHIAIKSA-N 313.489 4.105 0 50 DIAA Cc1ccc2nc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)sc2c1 181828 NESIPWZEOBVNIT-ZIAGYGMSSA-N 308.406 4.347 0 50 DIAA CCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1 445585 OTMIXKCBDQOODI-OUKQBFOZSA-N 318.376 4.200 0 50 DIAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C)cc3n2)cc1 2770832 GLOXAJFJLVNSGQ-UHFFFAOYSA-N 305.303 4.286 0 50 DIAA C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc2ccccc2c1 2822315 ULVOENHKZGQYBJ-ZDUSSCGKSA-N 309.340 4.385 0 50 DIAA COc1cccc(OCCCOc2cccc3ccc(C)nc23)c1 2824794 SLRUQKYOOFGZKM-UHFFFAOYSA-N 323.392 4.400 0 50 DIAA Cc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1 10332165 XBHZHAHEJIPISC-UHFFFAOYSA-N 308.425 4.233 0 50 DIAA CC(C)c1ccc(OCC(=O)Nc2cc(C(C)(C)C)on2)cc1 12383045 BJEBFEXKLPQSGM-UHFFFAOYSA-N 316.401 4.113 0 50 DIAA Fc1ccc(NC(=S)Nc2nc(C3CC3)cs2)c(F)c1 13320284 PNJNEJZVWHBJAZ-UHFFFAOYSA-N 311.382 4.108 0 50 DIAA CCSc1nc2nccc(-c3ccc4ccccc4c3)n2n1 65363359 DJUTYJXFGLRZHU-UHFFFAOYSA-N 306.394 4.057 0 50 DIAA Cc1ccccc1[C@@H]1CCCN(C(=O)c2cccc(N(C)C)c2)C1 77344150 QOXAQZDBHLSHHD-GOSISDBHSA-N 322.452 4.081 0 50 DIAA CC(C)C(=O)N[C@@H](c1nc2ccccc2n1C(C)C)C(C)C 252478728 ATURWLTWQBOMIG-MRXNPFEDSA-N 301.434 4.087 0 50 DIAA c1ccc2ncc(CNc3ccc([C@H]4CCOC4)cc3)cc2c1 292861466 ATGKYXMHNRLEON-SFHVURJKSA-N 304.393 4.351 0 50 DIAA COc1ccc([C@@H]2C[C@H]2C(=O)N(C)c2cccc(C)c2C)cc1 666872810 GCTOMTRTSRKGPB-ZWKOTPCHSA-N 309.409 4.079 0 50 DIAA COc1cc(F)ccc1CN(C)Cc1ccc2ncccc2c1 952979096 TUBNKLZMKUIVNG-UHFFFAOYSA-N 310.372 4.015 0 50 DIAA CC(C)(C)n1cccc([C@@H](O)CC(=O)c2ccccc2)c1=S 332218 AUDPHDRKOIKRAV-INIZCTEOSA-N 315.438 4.279 0 50 DIAA CC[C@@H](NC(=O)c1ccc(Br)cc1)c1ccccc1 472080 ZKMKEHVMSHXRIL-OAHLLOKOSA-N 318.214 4.330 0 50 DIAA O=C1O[C@@H](c2ccccc2)[C@@](O)(c2ccccc2)C12CCCCC2 533136 CMGWOXVVGCJYDU-RXVVDRJESA-N 322.404 4.123 0 50 DIAA CC(C)c1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1 1059855 WYCBIZUYCWDENR-UHFFFAOYSA-N 323.845 4.405 0 50 DIAA Cc1ccc(C(=O)N2CCn3cccc3[C@@H]2c2ccccc2)cc1 1062717 XMCCNZRAGIPSGZ-FQEVSTJZSA-N 316.404 4.042 0 50 DIAA COc1cc(NC(=O)Nc2ccc(Cl)cc2)cc(OC)c1 2763395 YYAGIKMIJOEZMX-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA Cc1ccccc1CNC(=O)[C@@H](C)Sc1ccc(Cl)cc1 5007582 TVHCJGPDQFSQNO-CYBMUJFWSA-N 319.857 4.445 0 50 DIAA CCOC(=O)CS[C@H](c1c[nH]c2ccccc12)C(F)(F)F 5458774 KKFZVBXDVFLMCI-CYBMUJFWSA-N 317.332 4.068 0 50 DIAA CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 5632744 NANIVVFWOMYXTG-UHFFFAOYSA-N 313.788 4.478 0 50 DIAA O=C(Cc1ccccc1Cl)Nc1ccccc1Br 12975070 GXDKTTCEBUJBAV-UHFFFAOYSA-N 324.605 4.284 0 50 DIAA Cc1c([C@@H](C)NCc2cccc(F)c2)cnn1-c1ccccc1 15075065 SZBVKHQEYRNGMR-CQSZACIVSA-N 309.388 4.171 0 50 DIAA Cc1ccc([C@H](NC(=O)c2ccccc2)c2cccnc2)cc1C 15839740 HMYDBLVTXGSPRP-FQEVSTJZSA-N 316.404 4.218 0 50 DIAA Fc1ccc(CNc2nc(C(F)(F)F)nc3ccccc23)cc1 60846391 CVTIYDPAYKFIOZ-UHFFFAOYSA-N 321.277 4.400 0 50 DIAA Cc1cc([C@H]2CCCN2Cc2ccc3c(c2)CC(C)(C)O3)on1 97631910 FINGYHBEKCRCFT-MRXNPFEDSA-N 312.413 4.034 0 50 DIAA O=C1CCCC[C@@H]1C(=O)c1ccc(OCc2ccccc2)cc1 101361203 JYSNUUODTFTCJB-SFHVURJKSA-N 308.377 4.208 0 50 DIAA CC(C)c1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)no1 121108505 TVZJAHRXMRSECC-INIZCTEOSA-N 312.413 4.208 0 50 DIAA Cc1cc(C)nc(CN(C)C(=O)c2ccc3oc(C)cc3c2)c1 215153745 AOXMTZUKJLIADX-UHFFFAOYSA-N 308.381 4.025 0 50 DIAA Cc1ccc(CNc2ccnc(Nc3ccc(F)cc3)n2)cc1 243330108 LOISLHMHQMRHOZ-UHFFFAOYSA-N 308.360 4.280 0 50 DIAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1ccccc1C(F)(F)F 245225081 MFSJUFSYVADZBZ-JYEJFNDASA-N 323.358 4.260 0 50 DIAA O=C(c1cc(O)ccc1Cl)N1CCCC[C@@H]1c1ccco1 331983870 YKIKOVJPDOWRSI-CQSZACIVSA-N 305.761 4.006 0 50 DIAA Cc1ccc2c(c1)C(=O)N(C)[C@H](c1ccc(C3CCC3)cc1)N2 639414197 KRTVHKBYUVKTPM-LJQANCHMSA-N 306.409 4.459 0 50 DIAA Cc1ccc(C)c(CC(=O)N(C)Cc2cccc3cnccc23)c1 1506399812 QQHPCMNULYMCID-UHFFFAOYSA-N 318.420 4.053 0 50 DIAA CCn1nc(C2CC2)nc1-c1ccc(CSCC(C)C)o1 1875347710 CXBQHCVTPSFJFX-UHFFFAOYSA-N 305.447 4.325 0 50 DIAA CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1 259941 ZWPZWMHTQYUQAB-UHFFFAOYSA-N 315.394 4.193 0 50 DIAA COc1cc(NC(=S)Nc2cccc(Cl)c2)cc(OC)c1 314055 CSSVPVUJMSJBEW-UHFFFAOYSA-N 322.817 4.166 0 50 DIAA Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1 572696 VOJVNWBUZFVCEJ-UHFFFAOYSA-N 323.417 4.463 0 50 DIAA O[C@H](CNc1ccccc1)Cn1c2ccccc2c2ccccc21 2273334 NORJWXUNKBLRFK-QGZVFWFLSA-N 316.404 4.268 0 50 DIAA c1ccc2c(-c3cnnc(N4CCCCCC4)n3)cccc2c1 12297684 GABMHOLOPVGKQW-UHFFFAOYSA-N 304.397 4.072 0 50 DIAA Cc1nc(CC2CC2)sc1C(=O)N1CCC[C@@H]1C1CCCC1 190917178 BAIBUEGDGFCTQR-OAHLLOKOSA-N 318.486 4.199 0 50 DIAA COc1cc(-c2ccc(-c3ccc(F)cc3)nn2)c(Cl)cn1 215051833 AEXCOSHKZWJURK-UHFFFAOYSA-N 315.735 4.007 0 50 DIAA Oc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 215850403 MOKDTOWNIUAFBN-UHFFFAOYSA-N 315.170 4.007 0 50 DIAA in-vitro CC(C)C[C@@H]1CCCN(C(=O)c2ccc(OC(C)C)cc2)C1 622434065 XGUGRLQGTMTGNA-INIZCTEOSA-N 303.446 4.372 0 50 DIAA CC[C@@H](NC[C@H](O)c1ccc(F)cc1)c1cccc(Cl)c1 746045487 LAHCBWQLYOPQOC-SJORKVTESA-N 307.796 4.253 0 50 DIAA C=CC(=O)N(Cc1ccc(C2CCC2)cc1)[C@H]1CCO[C@H](C)C1 1875382191 UFHHSSTZMMYKDR-BEFAXECRSA-N 313.441 4.036 0 50 DIAA CNc1cc(-c2cc(F)c(F)cc2CO)cc(C(F)(F)F)c1 2325821296 CEDNSNJYBOYVQI-UHFFFAOYSA-N 317.257 4.185 0 50 DIAA CC[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(C)cc1 370684 CSIOVDKAIROVLG-KRWDZBQOSA-N 301.817 4.458 0 50 DIAA Cc1ccc(C(=O)Nc2cccc(Br)c2C)cc1 396006 OPASFTBYVVYVLF-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA Cc1nc2ccccc2nc1OCc1c(F)cccc1Cl 555897 DVBRTLWTYAGVJO-UHFFFAOYSA-N 302.736 4.310 0 50 DIAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2)c1 1109999 VSJDJIRAOXDDBC-UHFFFAOYSA-N 317.454 4.402 0 50 DIAA Fc1ccccc1-c1nnc2sc(/C=C/c3ccccc3)nn12 4839836 MCBPFGPYASNSKL-ZHACJKMWSA-N 322.368 4.162 0 50 DIAA COC(=O)c1cccc(Nc2cc(C)nc3ccc(OC)cc23)c1 6043956 XBGKHHHIGAEKCW-UHFFFAOYSA-N 322.364 4.082 0 50 DIAA biogenic CCOc1c(Cl)cc(Cl)cc1CNCc1ccccn1 6701590 OXCQBTIMZPAJTR-UHFFFAOYSA-N 311.212 4.077 0 50 DIAA Cc1ccc(Nc2nc3ccccc3c3nnc(C)n23)cc1Cl 8594670 MAUIWTAQQSLYML-UHFFFAOYSA-N 323.787 4.291 0 50 DIAA CC(C)c1ccc(N[C@H]2CCCN(Cc3cccnc3)C2)cc1 12303363 RQSQPNCXGWETIO-FQEVSTJZSA-N 309.457 4.282 0 50 DIAA Cc1cccc([C@@](C)(O)[C@H](c2ccccc2)c2ccccn2)c1 71767185 RXYOTUWUHOVUOS-NHCUHLMSSA-N 303.405 4.430 0 50 DIAA c1cc(CNC2CCCC2)cc(OCCc2cccs2)c1 299792475 FGMBJPGBFHGCAI-UHFFFAOYSA-N 301.455 4.402 0 50 DIAA CSCc1cccc(NC(=O)N2CC=CC23CCCC3)c1 1350031266 JURJCNXHUZIHBK-UHFFFAOYSA-N 302.443 4.266 0 50 DIAA CCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)[C@@H]1C=CCC1 1875354816 PVLAVNDWDFZGAV-LLVKDONJSA-N 321.442 4.127 0 50 DIAA CC(C)c1ccncc1NC(=O)[C@@H]1Cc2c(Cl)cccc21 2325794952 XTTAJCMORAAKIY-CQSZACIVSA-N 300.789 4.137 0 50 DIAA Clc1ccc(OCc2nc(-c3ccccn3)no2)c(Cl)c1 80685 ZBMOZNKPISYCMR-UHFFFAOYSA-N 322.151 4.017 0 50 DIAA Cc1cc(OCC(=O)N[C@@H]2CCCC[C@H]2C)cc(C)c1Cl 141682 HLGHUBBOHLDEMI-IAQYHMDHSA-N 309.837 4.031 0 50 DIAA CSc1ccccc1NC(=O)c1cc(-c2cccs2)on1 2465661 QQWUTNDGCXATDW-UHFFFAOYSA-N 316.407 4.377 0 50 DIAA O=C(Nc1ccc2c(c1)OCO2)Nc1cccc2ccccc12 2763106 GWAGQWTXHMCFHA-UHFFFAOYSA-N 306.321 4.213 0 50 DIAA O=C(NCCSc1ccc(Cl)cc1)Nc1ccccc1 2807590 UESPZNZAHCIFKY-UHFFFAOYSA-N 306.818 4.254 0 50 DIAA CC(=O)c1sc(Nc2ccccc2C(F)(F)F)nc1C 3458810 PHDLTUQCUXQSHY-UHFFFAOYSA-N 300.305 4.417 0 50 DIAA CC(=O)c1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 5064754 LNHGURJXTANKGE-UHFFFAOYSA-N 311.425 4.434 0 50 DIAA COc1cc(-c2nc(CN3CCCC[C@H]3C)c(C)o2)ccc1F 11765250 QJNSZYQPALCSCG-GFCCVEGCSA-N 318.392 4.172 0 50 DIAA CCCCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 13327548 IGBXWXOGPNFRRT-UHFFFAOYSA-N 311.381 4.053 0 50 DIAA COc1cccc(NC(=O)N2CCC[C@@H]2c2ccccc2C)c1 36620752 BYJIIJMUMJGRLB-GOSISDBHSA-N 310.397 4.373 0 50 DIAA COCCN(Cc1nc(C(C)C)cs1)Cc1ccccc1F 55568825 HCMJFWWWQPWOHW-UHFFFAOYSA-N 322.449 4.054 0 50 DIAA C[C@H](NC[C@H]1CC=CCC1)c1noc(-c2ccc(Cl)cc2)n1 170687333 IAPFUAGYYDXUDF-STQMWFEESA-N 317.820 4.397 0 50 DIAA Clc1cc(Cl)cc(N[C@@H](c2cccnc2)c2ncc[nH]2)c1 195112558 WAGMYYAHFAPHHD-AWEZNQCLSA-N 319.195 4.313 0 50 DIAA CCCCCc1cc(O)cc(O)c1C(=O)OCc1ccccc1 196327859 FURJJYWNPJDYDH-UHFFFAOYSA-N 314.381 4.188 0 50 DIAA CC(C)c1nnc(CN[C@H]2CC(C)(C)CCc3ccccc32)o1 328596175 VXWIDJKZOYBBJF-INIZCTEOSA-N 313.445 4.386 0 50 DIAA O=C(c1ccc(-c2ccccc2CO)cc1)N1CCCCCCC1 426383107 IUJJPHTZOOBSFS-UHFFFAOYSA-N 323.436 4.252 0 50 DIAA Cc1ccc([C@H]2C[C@@H](C)N(c3ccnc4cnccc34)C2)cc1 2325703870 HTQKXPYZHYQBOF-WBVHZDCISA-N 303.409 4.321 0 50 DIAA CC(=O)Oc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1 448052 KNHYUQGXTZHCSY-UHFFFAOYSA-N 307.349 4.067 0 50 DIAA CCc1cccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1 476480 RJXKNLDYVMSYEF-LBPRGKRZSA-N 303.789 4.308 0 50 DIAA O=C(Nc1ccc(C(=O)O)cc1)Nc1cccc2ccccc12 1732208 JMSHMYPVISDPSH-UHFFFAOYSA-N 306.321 4.182 0 50 DIAA Cc1ccc(CSCCNC(=O)c2ccc(Cl)cc2)cc1 2978606 GETXMSJNKVPMAM-UHFFFAOYSA-N 319.857 4.312 0 50 DIAA Cc1ccc(-c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1 3130043 CBTVLLOUYLFHAI-UHFFFAOYSA-N 312.372 4.361 0 50 DIAA Cc1nc2ccc(C(=O)O[C@H](C)c3ccccc3)cc2nc1C 4869004 NHWLLCVXKMVUDF-CQSZACIVSA-N 306.365 4.165 0 50 DIAA CC(C)C[C@@H](O)C1CCN(Cc2cc(F)cc(Cl)c2)CC1 77406095 WFRUDVDDVMQLBI-QGZVFWFLSA-N 313.844 4.098 0 50 DIAA CC(C)c1ccccc1NC(=O)N(C)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 133353005 XDKXDOHXVCUJDD-UAGQMJEPSA-N 316.445 4.087 0 50 DIAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 148990185 AZQAIRJYCUWZPD-UEDWAMCQSA-N 300.442 4.302 0 50 DIAA Cc1ccc(CNC(=O)CSCc2ccc(Cl)cc2)cc1 454442 HTPGBQHZVCVJMZ-UHFFFAOYSA-N 319.857 4.198 0 50 DIAA CC[C@H](Sc1cccs1)C(=O)N[C@@H](C)c1ccccc1 473202 LYJHWIIVGLNLDM-JSGCOSHPSA-N 305.468 4.496 0 50 DIAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C)c1CC 1218010 PMAWSWNAMWQESZ-UHFFFAOYSA-N 317.410 4.048 0 50 DIAA O=C(NC1CCCCC1)c1cc(-c2ccc(Cl)cc2)on1 3907662 OAXQVBQSICONLJ-UHFFFAOYSA-N 304.777 4.058 0 50 DIAA CC(=O)Oc1ccc(-c2csc(NCc3ccccc3)n2)cc1 5064078 QLBVMDVGBCZJEW-UHFFFAOYSA-N 324.405 4.348 0 50 DIAA CC(C)=CCN1CCC(Nc2ccc(Br)cc2)CC1 7023442 NIPWGWYKIWZNKT-UHFFFAOYSA-N 323.278 4.292 0 50 DIAA CCn1ncc2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc21 20615832 DLENEKVOMVJVIP-UHFFFAOYSA-N 321.302 4.146 0 50 DIAA CCN(CC)C(=O)[C@H]1CCCN(C2CCC(C(C)(C)C)CC2)C1 23283396 VSEDVSKIPIJAEK-AOCRQIFASA-N 322.537 4.172 0 50 DIAA Cc1cnc(-c2ccc([C@H](C)N3CCOCC3)cc2)c(Cl)c1 65373020 SEIPOAPUFNLROQ-AWEZNQCLSA-N 316.832 4.104 0 50 DIAA Fc1cccc(F)c1CC[C@@H]1CCCN(Cc2cccnc2)C1 71575532 WNALQPOYRBXIJJ-HNNXBMFYSA-N 316.395 4.205 0 50 DIAA CCC1CCC(NC2(c3nc(C)cs3)CCOCC2)CC1 170084566 YEFPGRXTIADWPK-UHFFFAOYSA-N 308.491 4.016 0 50 DIAA CSc1ccccc1NC(=O)CCN(C)C1CCCCC1 170621803 SFQBZHOGQOIZHH-UHFFFAOYSA-N 306.475 4.002 0 50 DIAA CCS[C@@H]1CCCCN(C(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)C1 170625534 KPUBCJJGCAHVBM-PMPSAXMXSA-N 309.519 4.359 0 50 DIAA COc1cccc(Oc2ncccc2CN[C@H](C)C2CCC2)c1 178738762 QWMCRMJUWJFYJG-CQSZACIVSA-N 312.413 4.161 0 50 DIAA CCOc1ccc(N(CC)C(=O)Nc2ccc(OC)cc2)cc1 225837506 ZVBLLLPTQKVWDA-UHFFFAOYSA-N 314.385 4.152 0 50 DIAA CCCO[C@H]1CCCN(Cc2ccc(-c3ccccn3)cc2)C1 1506416773 LXAAUMLOYTYFJT-IBGZPJMESA-N 310.441 4.140 0 50 DIAA CC(C)c1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1 115403 GBCUMXYFUFSAKT-UHFFFAOYSA-N 313.397 4.218 0 50 DIAA COc1cccc(CNc2ccc(Br)cc2C)c1 436936 YLMLTZDEHHIEMZ-UHFFFAOYSA-N 306.203 4.378 0 50 DIAA CCc1cccc(NC(=O)CCC(=O)Nc2cccc(CC)c2)c1 475414 CVRSRPYLVMRXRC-UHFFFAOYSA-N 324.424 4.169 0 50 DIAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccncc1 1056347 KWIIBMYNMQINSP-UHFFFAOYSA-N 300.667 4.006 0 50 DIAA CCC(=O)Nc1ccc(C(=O)N(CC)c2ccccc2C)cc1 4814392 TWKAGPOMEJGQSS-UHFFFAOYSA-N 310.397 4.010 0 50 DIAA C[C@@H](c1cccc(-c2ccc(Cn3ccnc3)cc2)c1)N(C)C 65382020 GLJFTDFQZXKMLD-INIZCTEOSA-N 305.425 4.221 0 50 DIAA Cc1nc(-c2cc([C@H](C)N[C@H]3CCCC[C@H]3O)cs2)cs1 252535967 HHYOALFLDJVXJW-VZJVUDMVSA-N 322.499 4.134 0 50 DIAA Clc1cc(Nc2cccc(OCc3ccccc3)c2)ncn1 307190313 XGUZDBRAPRXCJM-UHFFFAOYSA-N 311.772 4.453 0 50 DIAA Cc1ocnc1C(=O)N[C@H](c1cccc(Cl)c1)C1CCCC1 434319714 ZDNPGXDXAQOWST-INIZCTEOSA-N 318.804 4.298 0 50 DIAA Cc1nc2ccc(NCc3c(Cl)n[nH]c3C3CC3)cc2o1 921870459 MRTJANRHPVEILT-UHFFFAOYSA-N 302.765 4.002 0 50 DIAA O[C@@H]1CCC[C@@]12CCCN(Cc1ccccc1-c1ccccc1)C2 1704297658 DRWVNRDCSQBEMK-YADHBBJMSA-N 321.464 4.481 0 50 DIAA Cc1nc(C(C)C)oc1C(=O)N(c1ccc(F)cc1)C1CCC1 1775991944 POWGORHFKHDFIR-UHFFFAOYSA-N 316.376 4.445 0 50 DIAA Cc1ccccc1C[C@H](CO)CN[C@@H](C)c1ccccc1Cl 2325842171 QARXYKNGFCMLGW-HOTGVXAUSA-N 317.860 4.150 0 50 DIAA Cc1ccc(-c2cc3nc(C)cc(C(F)(F)Cl)n3n2)cc1 342323 KALRVPJFQYFZIX-UHFFFAOYSA-N 307.731 4.301 0 50 DIAA CCN(c1cccc(C)c1)S(=O)(=O)c1c(C)cc(C)cc1C 572699 CUIDZPGCZVQHSH-UHFFFAOYSA-N 317.454 4.135 0 50 DIAA Cc1cc(C)nc(NC(=O)Nc2ccccc2C(F)(F)F)c1 609894 TUGYNTXYBVQNRI-UHFFFAOYSA-N 309.291 4.361 0 50 DIAA Cc1nc2c(-c3ccc(F)cc3)cnn2c(N)c1-c1ccccc1 1384097 HOXLUNPGBHFNJP-UHFFFAOYSA-N 318.355 4.093 0 50 DIAA Cc1cccc(OCCCC(=O)Nc2ccccc2Cl)c1 1775856 FLWBSTBKJIZOMV-UHFFFAOYSA-N 303.789 4.446 0 50 DIAA Clc1cc(Cl)c(OCCCCn2cncn2)c(Cl)c1 5013331 RJWSOLNGEPKNME-UHFFFAOYSA-N 320.607 4.098 0 50 DIAA CCc1n[nH]c(SCc2ccc(OCCC(C)C)cc2)n1 5686699 URKPDGAHDBHJHF-UHFFFAOYSA-N 305.447 4.084 0 50 DIAA COc1ccc(-c2noc([C@@H](C)Oc3cccc(C)c3)n2)cc1 6697065 JYDLYSZTZDAEEM-CYBMUJFWSA-N 310.353 4.194 0 50 DIAA Cc1cc(O)n2nc(C)c(-c3ccc(Cl)cc3Cl)c2n1 9134336 DIHVMMINEXSMCT-UHFFFAOYSA-N 308.168 4.026 0 50 DIAA Cc1nc(NC(=O)c2cccc(OC(C)C)c2)ccc1Cl 10119520 AHQPFXAHHXFDDY-UHFFFAOYSA-N 304.777 4.083 0 50 DIAA c1ccc(CN(Cc2nc(-c3ccccc3)no2)CC2CC2)cc1 14963134 AILORWSQFOKOBN-UHFFFAOYSA-N 319.408 4.149 0 50 DIAA CCCc1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)cc1 17053427 DYZBVEYQKNNFER-DLBZAZTESA-N 315.413 4.025 0 50 DIAA CCCn1ncc(-c2ccnc(N[C@H](C)c3ccccc3)n2)c1C 63885134 ZOCRCARUVJWXCX-CQSZACIVSA-N 321.428 4.232 0 50 DIAA CCN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCOC(C)(C)C1 96150962 NTICYWPSTBYFFE-CQSZACIVSA-N 310.825 4.151 0 50 DIAA CC(C)=CCC/C(C)=C/CNC1[C@H]2CC3C[C@H]1CC(O)(C3)C2 200526166 RTCRSPLHQGNUNZ-MUUOGGHPSA-N 303.490 4.208 0 50 DIAA CC(C)Cn1cncc1CN1CCCCC[C@@H]1c1ccco1 244899923 ZTBRERNJBCWYSS-QGZVFWFLSA-N 301.434 4.249 0 50 DIAA O=C(c1csc(C2CC2)n1)N1CCCC[C@@H]2CCCC[C@H]21 252550174 SDPHEUDZCFOGNL-SWLSCSKDSA-N 304.459 4.205 0 50 DIAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@H](CN)C4)s1 299778045 PXNOYXTWTSWGDP-AWEZNQCLSA-N 323.417 4.033 0 50 DIAA C[C@@H](c1ccc(-c2nncc3ccccc23)cc1)N1CCCC1 426733975 HBAFEOANDXBGBI-HNNXBMFYSA-N 303.409 4.454 0 50 DIAA CCC1(CC)CN(C(=O)c2ccc(O)cc2F)c2ccccc21 1137712016 NHRZGGOZHKWRDT-UHFFFAOYSA-N 313.372 4.250 0 50 DIAA COC(=O)c1cn(C(=O)CCCc2ccccc2)c2ccccc12 467881 VKKQANSPFSDRKU-UHFFFAOYSA-N 321.376 4.091 0 50 DIAA Cc1cc(Br)cc(C)c1OC(=O)c1ccc(F)cc1 556243 CXKCUAMKHVNZPB-UHFFFAOYSA-N 323.161 4.424 0 50 DIAA Cc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1 1397576 KWNBDPJHEKVDAW-HNNXBMFYSA-N 302.757 4.090 0 50 DIAA Cc1cc(C(C)(C)C)cc(C)c1N1C(=O)c2ccccc2C1=O 4258038 KGBBLQPVMANRNR-UHFFFAOYSA-N 307.393 4.402 0 50 DIAA CCC(=O)N(Cc1ccc(OC)c(OC(C)C)c1)C1CCCC1 12454935 SUMVNVKFJWJELP-UHFFFAOYSA-N 319.445 4.164 0 50 DIAA COc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)c(C)c1 13326289 GBVDJVRFAZIWRQ-UHFFFAOYSA-N 322.364 4.219 0 50 DIAA CCC(CC)n1nc(C)c2nc([C@H]3CCOC(C)(C)C3)[nH]c21 19882887 NGNZFFXGCLLDRW-LBPRGKRZSA-N 304.438 4.102 0 50 DIAA CC[C@H](C)N(Cc1cnc(NC(C)C)nc1)Cc1ccsc1 55168126 QXXGEVZNOKXKBW-AWEZNQCLSA-N 318.490 4.159 0 50 DIAA CCn1nc(C)c(CN2CCCCC[C@H]2c2ccco2)c1C 72146697 SMOTVPPZIYHGQF-KRWDZBQOSA-N 301.434 4.230 0 50 DIAA COCCC[C@H]1CCCCN1C(=O)c1cccc2cc(C)oc12 82108437 QZDICYKGVMENBT-MRXNPFEDSA-N 315.413 4.163 0 50 DIAA c1ccc2c(c1)sc1c(-c3nc4c([nH]3)CCNC4)cccc12 97729733 RTWYWKDVNRDSPE-UHFFFAOYSA-N 305.406 4.090 0 50 DIAA CC(C)(C(=O)O)c1csc(-c2c(Cl)cccc2Cl)n1 123911446 LFTXNFCSIXVTHV-UHFFFAOYSA-N 316.209 4.479 0 50 DIAA c1ccc2cc([C@H]3C[C@H]3c3nc(Cc4ccon4)no3)ccc2c1 225595257 XRLVZVFBRFYTPU-IAGOWNOFSA-N 317.348 4.073 0 50 DIAA CN(C)[C@H]1CCN(Cc2cccc3c2sc2ccccc23)C1 670457149 KHPMSODNPCJZBJ-HNNXBMFYSA-N 310.466 4.190 0 50 DIAA CC[C@@H](NC1CCN(c2ccc(C)cc2)CC1)c1cccnc1 1506417492 KOIMNCWEHCQUDJ-HXUWFJFHSA-N 309.457 4.100 0 50 DIAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N(C)[C@@H]2CCc3ccccc32)s1 1875252490 HBMRGMMWGZBNAT-IXDOHACOSA-N 311.450 4.306 0 50 DIAA COc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)cc1 68970 LAWHQKWXLDYDFH-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA O[C@@H](c1cccc2ccccc12)c1nccn1Cc1ccccc1 79159 ZVCXGLSQULKIGC-FQEVSTJZSA-N 314.388 4.166 0 50 DIAA Cc1cccc(C)c1-n1c(C(F)(F)F)nc2ccccc2c1=O 130239 ZRVVRNKOCWWDPC-UHFFFAOYSA-N 318.298 4.021 0 50 DIAA CCOC(=O)c1c(Nc2ccc(Cl)cc2)cc(C)nc1C 244927 LQXVPWWCTHFXOG-UHFFFAOYSA-N 304.777 4.272 0 50 DIAA O=C(Oc1ccc(Br)cc1Cl)c1cccs1 358977 OZKKQNSZALUBCI-UHFFFAOYSA-N 317.591 4.383 0 50 DIAA FC(F)(F)c1cc(Br)ccc1Br 2022401 VWKFJAOCLPPQGR-UHFFFAOYSA-N 303.903 4.230 0 50 DIAA CCn1c(S)nnc1[C@H](C)Oc1ccc(C(C)(C)C)cc1 2536752 VOPKJQDDXYTLAC-NSHDSACASA-N 305.447 4.024 0 50 DIAA Cc1ccc([C@H](C)NC(=O)c2ccc(OC(F)F)cc2)cc1 2743977 PWBGRRPLZQJNPB-LBPRGKRZSA-N 305.324 4.087 0 50 DIAA c1ccc(Cn2ccc(-c3cccc(-c4cncnc4)c3)n2)cc1 20536016 BKVNSENPLFMBCQ-UHFFFAOYSA-N 312.376 4.055 0 50 DIAA Cc1ccc(CCCN(Cc2ccncc2)C[C@@H]2CCCO2)cc1 20541567 AAGUMYWXGXCFEF-NRFANRHFSA-N 324.468 4.004 0 50 DIAA CCC(=O)c1cccc(NCc2nnc(-c3ccccc3C)o2)c1 135711109 OPFTUQMZRIJCHB-UHFFFAOYSA-N 321.380 4.250 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2c(C)cccc2C)cc1C 252510868 ZQELDSJORUBDAU-UHFFFAOYSA-N 303.427 4.030 0 50 DIAA C[C@H](c1ccc(-c2n[nH]c(C3CCC3)n2)cc1)N1CCCCC1 426384037 ZPSPLUOLNCEEPW-CQSZACIVSA-N 310.445 4.286 0 50 DIAA CC(C)c1cccc(O[C@@H](C)C(=O)NC2CCC3(CC2)CC3)c1 622557973 VWPZCHSOCHMGEA-HNNXBMFYSA-N 315.457 4.416 0 50 DIAA Fc1c(OC2C[C@@H]3[C@@H](C2)C3(F)F)cccc1-c1cccnc1 2325783667 RGARTIGLGWWOHP-ZIAGYGMSSA-N 305.299 4.310 0 50 DIAA COc1cc(-c2onc3ccc(Cl)cc23)cc(OC)c1OC 218456 YINKMJJZFLMKPA-UHFFFAOYSA-N 319.744 4.174 0 50 DIAA CCOc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 466810 OSFFEUQJMPUVCE-UHFFFAOYSA-N 300.745 4.456 0 50 DIAA Brc1ccccc1OCCCCCN1CCCC1 2494281 CBPLPQSHWCXAGQ-UHFFFAOYSA-N 312.251 4.094 0 50 DIAA COCCCNCCCCOc1c(C)cccc1C(C)(C)C 3003672 HYCVFLANABRTDT-UHFFFAOYSA-N 307.478 4.078 0 50 DIAA O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(Cl)cc1 4589229 ROLLULMZYUVCBZ-ZROIWOOFSA-N 318.159 4.338 0 50 DIAA Cc1c(C(=O)N[C@@H](C)Cc2ccsc2)oc2c(F)cccc12 12612337 GJDVNIXSZVRPNY-JTQLQIEISA-N 317.385 4.303 0 50 DIAA COc1cc(OC)c(NC(=O)Nc2cccc(C)c2)cc1Cl 13321286 XBCRKBBUTDYVJZ-UHFFFAOYSA-N 320.776 4.310 0 50 DIAA Cc1ccc(N2CCN(Cc3c(F)cccc3Cl)CC2)cc1 55291901 LZCZWRJLGJPLOD-UHFFFAOYSA-N 318.823 4.110 0 50 DIAA CC[C@H](CO)N(Cc1ccsc1)Cc1nc(C(C)C)cs1 65420449 YUTKSEHIOVQLNU-CQSZACIVSA-N 324.515 4.101 0 50 DIAA CCN(C/C=C/c1ccccc1)C(=O)Cc1cccc(F)c1F 65434012 GGISPHISLXEURZ-JXMROGBWSA-N 315.363 4.069 0 50 DIAA CCCCc1nc(Cl)c(CN2CCC[C@H]2c2nccs2)[nH]1 215651915 SLWFNXZTKGNIKU-LBPRGKRZSA-N 324.881 4.199 0 50 DIAA CS(C)(=O)=Nc1ccccc1NCc1cc(Cl)cs1 1875334269 IIAUCPSSUAHLFM-UHFFFAOYSA-N 314.863 4.373 0 50 DIAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccccc1 154797 VQMJOAJJOXVMQC-UHFFFAOYSA-N 316.332 4.341 0 50 DIAA COc1cccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)c1 469887 YOBKGXXALWFENT-CYBMUJFWSA-N 301.411 4.123 0 50 DIAA CC1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1 4868750 OMTPDCUZMLDHOS-UHFFFAOYSA-N 309.409 4.138 0 50 DIAA C[C@H]1CN(Cc2ccccc2OC(F)F)Cc2ccccc2O1 12190535 WLQBDJDZIBOJDF-ZDUSSCGKSA-N 319.351 4.071 0 50 DIAA Cc1ccsc1/C=C1\SC(=O)N(c2ccccc2)C1=O 15013008 DVBVFBKSSXPKHP-LCYFTJDESA-N 301.392 4.297 0 50 DIAA N=C1S/C(=C/c2ccccc2F)C(=O)N1c1ccccc1F 16116128 REHNWDYUEBYKIY-OGJKRULYSA-N 316.332 4.020 0 50 DIAA CC(C)c1csc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1 19721056 NCNRKIJOPUHPDZ-SJKOYZFVSA-N 306.475 4.307 0 50 DIAA CCC(C)(C)[C@]1(C(C)(C)C)C(=O)N(C)C[C@H]1c1cccnc1 44124089 NCWYLZJHYGSCKP-KXBFYZLASA-N 302.462 4.106 0 50 DIAA Cc1cccc(-c2ncc(CNCc3cc(C)ccc3C)cn2)c1 63847997 JEOYEEXEHHZUHH-UHFFFAOYSA-N 317.436 4.359 0 50 DIAA Cc1csc(N2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)n1 77454977 OZLRNOLWTYCNFN-ZDUSSCGKSA-N 312.442 4.020 0 50 DIAA CCCN1CCC(n2cc(-c3oc4ccccc4c3C)nn2)CC1 92081007 GRCUYVHJUAORDD-UHFFFAOYSA-N 324.428 4.047 0 50 DIAA CC(C)=C(F)C(=O)Nc1cccc2oc(C(F)(F)F)nc12 124029320 ZZBSJPCBMLPOSA-UHFFFAOYSA-N 302.227 4.049 0 50 DIAA CC[C@](C)(NC(=O)c1cc(Cl)ccc1C)c1nccs1 133995562 JOUGLOGMXLMYEL-HNNXBMFYSA-N 308.834 4.160 0 50 DIAA Cc1ncc(CN(C)Cc2ccccc2OC2CCCC2)s1 179380960 VLIAMYNXCKAIEL-UHFFFAOYSA-N 316.470 4.405 0 50 DIAA Cc1ccc(C(=O)NC[C@@H](c2cccnc2)C(C)C)c(Cl)c1 191278907 KVIDTPZNCVDDBJ-MRXNPFEDSA-N 316.832 4.213 0 50 DIAA C[C@H](N[C@@H](C)c1ccc(Br)cn1)c1ccccc1 279631425 BVDOQWROGFRTOT-RYUDHWBXSA-N 305.219 4.256 0 50 DIAA C[C@@H](CC(=O)N1CC(C)(C)[C@H]1c1ccncc1)c1ccccc1 293888022 KZYXYOGPXLXPMC-HNAYVOBHSA-N 308.425 4.185 0 50 DIAA CC(C)(C)OC(=O)N[C@]1(c2ccccc2Cl)CCCCC1=O 642882029 VRZJVQFAJVIUAX-KRWDZBQOSA-N 323.820 4.203 0 50 DIAA in-vitro C=CC(=O)N(C)[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 1338393184 BQIUOIZPTNORBD-KRWDZBQOSA-N 303.764 4.213 0 50 DIAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)O 1857524420 MGMOLZNAUACBCR-SEMYFXIOSA-N 318.457 4.011 0 50 DIAA Cc1cccc(COc2ccc(C(=O)c3cccnc3)cc2)c1 2325854932 AJPDRZRSQVHDPG-UHFFFAOYSA-N 303.361 4.200 0 50 DIAA CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1C 307611 GEBTYNJGFQSCIN-UHFFFAOYSA-N 324.332 4.127 0 50 DIAA COc1cc(SC)ccc1C(=O)Nc1ccc(Cl)cc1 373137 CJUBBVKOHMZEGT-UHFFFAOYSA-N 307.802 4.323 0 50 DIAA Cc1c(-c2ccccc2)[nH]c(-c2c(O)ccc3ccccc23)[n+]1[O-] 389180 CMWWZHLCFXOIIK-UHFFFAOYSA-N 316.360 4.149 0 50 DIAA CCc1cc(OCCn2cnc3ccccc32)ccc1Cl 527769 QRLRMZKTNBIMMY-UHFFFAOYSA-N 300.789 4.331 0 50 DIAA O=C(NCc1ccco1)C1(c2ccc(Cl)cc2)CCCC1 1122727 OCQSIQUTIYFOER-UHFFFAOYSA-N 303.789 4.061 0 50 DIAA c1ccc(CCN2CCC(NC3CCCCCC3)CC2)cc1 1229312 ZQQKCHFZBMCRRP-UHFFFAOYSA-N 300.490 4.006 0 50 DIAA COc1cc(C=O)c(Cl)cc1OCc1ccccc1Cl 2775975 SGOLWKYAFQPXSM-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA O=C(Nc1cc(Br)ccc1F)OCc1ccccc1 165803138 WKONXKBWUKZPFS-UHFFFAOYSA-N 324.149 4.337 0 50 DIAA Cc1cc(O)c(C(=O)c2ccccc2)c(C)c1Br 235894148 DTIWGVBSWCLWBC-UHFFFAOYSA-N 305.171 4.003 0 50 DIAA Cc1cscc1-c1nc(-c2ccc(CC(C)C)nc2O)no1 904231577 KOMQENSBERZBPT-UHFFFAOYSA-N 315.398 4.073 0 50 DIAA CC[C@@H](C)n1nc(C)cc1NC(=O)CCc1c[nH]c2ccccc12 1529112614 PQHYPIULIGKZJX-CQSZACIVSA-N 324.428 4.215 0 50 DIAA CCCC[C@@H]1CN(Cc2sc(C)nc2C)C[C@H](C(C)C)O1 1857716897 GCPGHQKUSONSAU-HZPDHXFCSA-N 310.507 4.176 0 50 DIAA Fc1ccccc1-n1cc(/C=C/c2nc3cnccc3s2)cn1 2325726336 VMHGUFZFDDKDGN-AATRIKPKSA-N 322.368 4.187 0 50 DIAA Fc1ccc(NC(=S)NCc2cccs2)cc1Cl 89112 CWWDHFSVFKXMRP-UHFFFAOYSA-N 300.811 4.027 0 50 DIAA O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1 142449 IMNHLDJSVHJCLQ-UHFFFAOYSA-N 308.425 4.248 0 50 DIAA Fc1ccccc1[C@H]1N=C(S)NC2=C1CCc1ccccc12 208077 ZVAICCBNRPFHHT-QGZVFWFLSA-N 310.397 4.113 0 50 DIAA C[C@@H](NC(=O)C1CCCCC1)c1ccc(Br)cc1 306657 LWIDJBPCQANYDT-LLVKDONJSA-N 310.235 4.207 0 50 DIAA CC[C@@H](C(=O)Nc1cc(Cl)ccc1OC)c1ccccc1 477540 HWGFUVWMPVGKQP-CQSZACIVSA-N 303.789 4.481 0 50 DIAA COc1ccc(O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 514296 YGVZGUIQLDFBHC-AWEZNQCLSA-N 321.376 4.254 0 50 DIAA CC1=CC(C)(C)N(C(=O)CSc2ccccn2)c2ccccc21 551684 BICPPYQFPXAICN-UHFFFAOYSA-N 324.449 4.402 0 50 DIAA O=C1S/C(=C\c2cccs2)C(=O)N1Cc1ccc(F)cc1 1011375 ZAHGPYDHKRVXMS-JYRVWZFOSA-N 319.382 4.124 0 50 DIAA CC[C@@]12CCC3=C(Cc4cc(OC)ccc43)C1=CC[C@@H]2OC(C)=O 1068130 SHZBITUMQGFCLM-LEWJYISDSA-N 324.420 4.457 0 50 DIAA CCCCNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1 3001519 OJBBALRRDKWVKS-UHFFFAOYSA-N 312.204 4.134 0 50 DIAA CCOc1ccccc1OCCOc1cccc2ccc(C)nc12 3461864 CJTZTZVBVJQQEO-UHFFFAOYSA-N 323.392 4.400 0 50 DIAA C[C@@H](CN1CCC[C@H](c2ccccc2)C1)n1cnc2ccccc21 42437792 QFKDUXSSMSKSKN-HKUYNNGSSA-N 319.452 4.477 0 50 DIAA CC(C)c1nc(-c2nccn2Cc2nc3ccccc3s2)co1 71764094 STKAMXNXHRGFAU-UHFFFAOYSA-N 324.409 4.320 0 50 DIAA Nc1nc(Cl)cc(N[C@H](c2ccc(Cl)cc2)C2CCC2)n1 170621379 KCWXNWOPGUHLBS-AWEZNQCLSA-N 323.227 4.319 0 50 DIAA CC[C@@H](Nc1ccc2c(c1)NC(=O)CC2)c1ccc(F)cc1F 174192047 CZTLBGCWPIGJKR-MRXNPFEDSA-N 316.351 4.413 0 50 DIAA CC(C)n1cncc1CN(C)Cc1cccc(C(F)(F)F)c1 215956139 USLVLCTVHVIGFV-UHFFFAOYSA-N 311.351 4.115 0 50 DIAA Cc1ccccc1CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1 240163526 JBNGYRVTKLXUGR-SFTDATJTSA-N 312.501 4.224 0 50 DIAA FC(F)(F)c1cscc1CNc1cccc(-c2nc[nH]n2)c1 352836019 JLEFWILQVKKJEW-UHFFFAOYSA-N 324.331 4.164 0 50 DIAA Cc1ccc2nc([C@@H]3CCCN([C@H](C)c4ncc(C)o4)C3)[nH]c2c1 678721462 HICULKUAZWPVBP-HUUCEWRRSA-N 324.428 4.108 0 50 DIAA CCCCN(Cc1ccsc1)C(=O)c1ccc(C)nc1C 952969576 FMHUWEYRNBHTGB-UHFFFAOYSA-N 302.443 4.202 0 50 DIAA Cc1cccc(-c2cncc(OCC(F)(F)C(F)F)n2)c1C 1239715745 QTSZHLCTGZBHHJ-UHFFFAOYSA-N 314.282 4.040 0 50 DIAA C[C@H](N[C@H](C)Cc1ncccc1Cl)c1cccc(F)c1F 1875263468 IKGWSOIJNFVJIA-MNOVXSKESA-N 310.775 4.295 0 50 DIAA CC1(C)CC[C@H](c2nc([C@]3(C)CCCCC3(F)F)no2)O1 1875320416 CGFKZIZYHZBEGW-YGRLFVJLSA-N 300.349 4.167 0 50 DIAA Cc1cc(NC(=O)c2scc3c2CCCC3)cc(C)c1O 92882 FRIRDWNSCXZXHT-UHFFFAOYSA-N 301.411 4.202 0 50 DIAA CCN(CCC(=O)Nc1cccc(Cl)c1)Cc1ccccc1 454658 NQEGBNHHGHJOKN-UHFFFAOYSA-N 316.832 4.191 0 50 DIAA COc1ccc(O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1 514321 VNDBWXSUIVFDQZ-AWEZNQCLSA-N 313.397 4.225 0 50 DIAA CCOc1ccccc1NC(=O)N[C@@H]1CCCc2ccccc21 611521 YQRRPWWRBOFEPG-MRXNPFEDSA-N 310.397 4.284 0 50 DIAA CC(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 815139 HPCFPBIHJOKPDD-UHFFFAOYSA-N 313.184 4.177 0 50 DIAA O=c1oc2cc(OCc3ccc(F)cc3)ccc2c2c1CCCC2 2551149 BFDGSZUNEVWKIZ-UHFFFAOYSA-N 324.351 4.390 0 50 DIAA c1ccc(SCc2nnc3sc(-c4ccccc4)nn23)cc1 6742835 ABJNGGLJGLVKRQ-UHFFFAOYSA-N 324.434 4.145 0 50 DIAA CCOc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1Cl 13709626 QYASPLDGLACJIO-GFCCVEGCSA-N 319.788 4.145 0 50 DIAA COc1cccc(CNCCc2ccc(Cl)cc2Cl)c1 21810298 KGUKLRRCJRUYQS-UHFFFAOYSA-N 310.224 4.334 0 50 DIAA C[C@@H](c1ccncc1)N(C)Cc1ccccc1OC(F)(F)F 67716184 NFEHJIMDBIRVKR-LBPRGKRZSA-N 310.319 4.173 0 50 DIAA Cc1ccc2[nH]c(C(=O)N3CCC[C@@H]3c3ccco3)c(C)c2c1 91391189 QZZHWWYOKQPUAV-MRXNPFEDSA-N 308.381 4.355 0 50 DIAA O=C(c1ccc2ccccc2c1O)N1CCC[C@H]1c1ccco1 116043489 VAUOYVCIIBXYMB-INIZCTEOSA-N 307.349 4.116 0 50 DIAA C[C@@H](Nc1cccc(C[S@@](C)=O)c1)c1ccc(F)cc1F 170592784 AMWIJYVHPIIGFY-WSVYEEACSA-N 309.381 4.016 0 50 DIAA C[C@@H](N(C)Cc1csc(COc2ccccc2)n1)C1(C)CC1 177222291 PQQHUNRPGKMLGP-CQSZACIVSA-N 316.470 4.343 0 50 DIAA COc1ccc(CN2CCC[C@@H]2c2nccs2)cc1Cl 215529826 IXBPOXXLNJXGLT-CYBMUJFWSA-N 308.834 4.142 0 50 DIAA O=C(Nc1ccc(Cl)c(Cl)c1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 252668826 FRVKRXLGXGXTJL-FIRSBJHFSA-N 311.212 4.256 0 50 DIAA CC[C@H](NC[C@H](O)c1cccc(Cl)c1)c1ccccc1OC 743259637 IBXDMEQFIWAOAZ-IRXDYDNUSA-N 319.832 4.123 0 50 DIAA CCOC(=O)/C=C(/C)c1ccc(Br)cc1Cl 757192049 SSMFELXSOFZKSW-VURMDHGXSA-N 303.583 4.069 0 50 DIAA CC(C)n1cc(C2=CCCN(C[C@@H](C)C(C)(C)C)CC2)nn1 824737775 DEDSLYGMWYWAJL-OAHLLOKOSA-N 304.482 4.020 0 50 DIAA Brc1c[nH]nc1CNc1ccc2c(c1)CCCCC2 1474611376 UFTRPCSOWKRKLQ-UHFFFAOYSA-N 320.234 4.053 0 50 DIAA C(=C/c1nc2cnccc2s1)\c1cccc(-n2cccn2)c1 1875263020 AEAMNWBQSMJSNE-AATRIKPKSA-N 304.378 4.047 0 50 DIAA O=C(NOC1CCCCC1)N1CCC[C@@H]1c1cc(F)ccc1F 2325818668 PZZFBLRMIPQMTE-MRXNPFEDSA-N 324.371 4.076 0 50 DIAA CN(C(=O)NCc1ccc2c(c1)CCCC2)C1CCCCC1 2325841407 SOQKVAXFUUOJSW-UHFFFAOYSA-N 300.446 4.040 0 50 DIAA OCc1cccc(Nc2ccc(-c3cccc(F)c3F)cn2)c1 2356170765 CMJOPCYZWQWQPF-UHFFFAOYSA-N 312.319 4.263 0 50 DIAA COc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)ccc1O 79871 GXPGPKKGLCOHCD-HNNXBMFYSA-N 319.360 4.028 0 50 DIAA COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C)c1C 173365 ICGVROFJIVIQMW-UHFFFAOYSA-N 323.801 4.057 0 50 DIAA CCCC(=O)Oc1c(Cc2ccccc2)c(=O)oc2ccccc12 315394 RPAYWCZEDHARJA-UHFFFAOYSA-N 322.360 4.089 0 50 DIAA O=C(Nc1cccc(Br)c1)c1ccccc1Cl 409479 DNWAUXAOOQFSDF-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(OC)c(Cl)c1 471813 BYSMFNTYNZUOGE-OAHLLOKOSA-N 319.788 4.145 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Nc1ccc(C(C)=O)cc1 611833 LTBZEMNQQBPYNF-UHFFFAOYSA-N 318.760 4.195 0 50 DIAA CCCCNCCOCCOc1c(C)cccc1C(C)(C)C 3002008 KBGUYVNOLVPEMY-UHFFFAOYSA-N 307.478 4.078 0 50 DIAA O[C@@H](COc1ccccc1)Cn1c2ccccc2c2ccccc21 3121229 DXYHCBLNHSIWFI-MRXNPFEDSA-N 317.388 4.234 0 50 DIAA CCc1cc2c(=O)c(-c3ccc4ccccc4n3)coc2cc1O 6519582 XQDACQSBFZFYBI-UHFFFAOYSA-N 317.344 4.276 0 50 DIAA biogenic Cc1ccc(-c2c(C(=O)NCc3cccnc3)csc2C)cc1 16604514 AFAKKNKCPVOCQN-UHFFFAOYSA-N 322.433 4.357 0 50 DIAA O[C@H](CNCc1ccc(-c2ccccc2)cc1)c1ccccc1 19691227 CESGBQSBLXNVKX-OAQYLSRUSA-N 303.405 4.177 0 50 DIAA C[C@@H](c1cccnc1)N(C)Cc1ccc(-c2ccccn2)cc1 65394943 IVZZYSVXVCHVEZ-INIZCTEOSA-N 303.409 4.337 0 50 DIAA O=C1CCCC(=O)C1[C@@H]1c2ccccc2Oc2ccc(F)cc21 100816113 VONJHGSHHLLWKN-GOSISDBHSA-N 310.324 4.002 0 50 DIAA O=C(CCc1ccoc1)N[C@H](c1ccc(Cl)cc1)C1CC1 177072995 SUZBSUTZKILMCE-KRWDZBQOSA-N 303.789 4.133 0 50 DIAA C[C@@H](NC(=O)c1ccc2ncsc2c1)c1cccc(F)c1F 179365601 DXPKFLVAWRBIKM-SECBINFHSA-N 318.348 4.066 0 50 DIAA FC(F)COc1cccc(CN[C@H]2CCCc3occc32)c1 192980510 XZOJXMCYDIQQKM-HNNXBMFYSA-N 307.340 4.091 0 50 DIAA CCCC(=O)c1c(O)c(Cl)cc(Br)c1Cl 232318555 HNQPXHKGOKWYEW-UHFFFAOYSA-N 311.990 4.444 0 50 DIAA Cc1cc(C)c(NC2CCN(c3nc(C)cs3)CC2)c(C)c1 242140870 WQAAATKCXQHDEN-UHFFFAOYSA-N 315.486 4.458 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2c2ccc(C)c(C)c2)no1 248116172 VFZMRIQZNKUHAW-LNLFQRSKSA-N 324.424 4.067 0 50 DIAA C[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2cccc2)c1 356892197 LAMNCWIJIVHMSF-MRXNPFEDSA-N 316.404 4.064 0 50 DIAA O=C(Nc1cccc(Oc2ccncc2)c1)N1C[C@H]2CC[C@@H](C2)C1 666062895 MLDWXXQLLQPRNR-GJZGRUSLSA-N 323.396 4.138 0 50 DIAA Cc1cc(C(=O)Nc2ccc(C3CC3)cc2F)cc(Cl)n1 1132676452 VKRQJJBBRDVMFO-UHFFFAOYSA-N 304.752 4.312 0 50 DIAA Cc1cccc(CN(C(=O)c2cccc(O)n2)C2CCCCC2)c1 1506399474 NJMNDXZMJHXHCF-UHFFFAOYSA-N 324.424 4.071 0 50 DIAA CC[C@H]1C[C@H](n2ccnc2-c2cccc(C(F)(F)F)c2)CCN1 1857701080 LUMAAUPZUSHLCL-LSDHHAIUSA-N 323.362 4.272 0 50 DIAA Cc1ccc(C2=N/C(=C(/Cl)c3ccc(C)cc3)C(=O)O2)cc1 2050025122 UQCFYFOIUBDJLV-FOCLMDBBSA-N 311.768 4.214 0 50 DIAA C[C@H]1C[C@H]1c1ccc(/C=C/c2nc(CCC(F)(F)F)no2)o1 2325736139 VHHHVJVHJPPTGO-DLSFUBIUSA-N 312.291 4.451 0 50 DIAA CC(C)c1ccc(CNC(=O)c2ccc3ccccc3n2)cc1 314171 WZFJIEYXRNQRMX-UHFFFAOYSA-N 304.393 4.288 0 50 DIAA C[C@H](CC(=O)O)c1ccc(OCc2ccc(Cl)cc2)cc1 395782 WKHSCGSKSZJEBW-GFCCVEGCSA-N 304.773 4.497 0 50 DIAA CC[C@@H](Oc1ccc2c(C)cc(=O)oc2c1)C(=O)c1ccccc1 489647 MBMUYZNCTXYWPW-QGZVFWFLSA-N 322.360 4.142 0 50 DIAA biogenic COc1ccc(O[C@H](C)C(=O)Nc2cccc3ccccc23)cc1 514299 JFTXUIHVHINUBI-CQSZACIVSA-N 321.376 4.254 0 50 DIAA COC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)ccc1Cl 563098 WYZMATVATKMXCY-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA O[C@H]1CCCC[C@H]1CN(Cc1ccccc1)Cc1ccccc1 1225618 LXRYGMJORBWRRO-SFTDATJTSA-N 309.453 4.240 0 50 DIAA CCn1cc(Cl)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1 1432206 BVPJCKFITQSMRS-UHFFFAOYSA-N 318.591 4.116 0 50 DIAA CCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21 2668947 XRNDJKQCWIBOHJ-UHFFFAOYSA-N 311.381 4.130 0 50 DIAA CCCCn1cnc2scc(-c3ccc(CC)cc3)c2c1=O 4056420 NHDFYHVZQKBGIU-UHFFFAOYSA-N 312.438 4.488 0 50 DIAA CCOc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1 4868570 KLLJKZRELJYENN-UHFFFAOYSA-N 305.377 4.420 0 50 DIAA Cc1cc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc(C)c1Cl 18140051 YENKGMFBYKZYGJ-OKILXGFUSA-N 309.837 4.125 0 50 DIAA CSc1ccc(-c2nc(Cn3cc(C)nc3C)c(C)o2)cc1 67880779 YDPPRZWKYFYYIQ-UHFFFAOYSA-N 313.426 4.234 0 50 DIAA COc1ccc([C@@H](O)C[C@@H](O)c2ccc(C(C)(C)C)cc2)cc1 77028325 GTIRDWBOUTYFQO-MOPGFXCFSA-N 314.425 4.150 0 50 DIAA CC[C@@H]1C[C@@H](CC(=O)Nc2ncccc2-c2ccccc2)CCO1 253426233 MAXJUDFQHNHLQU-DOTOQJQBSA-N 324.424 4.282 0 50 DIAA CC[C@H]1COC(C)(C)CN1C(=O)c1cccc(Cl)c1Cl 622740764 LRBXLSYDJPDXHT-JTQLQIEISA-N 316.228 4.023 0 50 DIAA CC(C)[C@H]1CN(C(=O)COC2CCCCC2)c2ccccc21 857498015 XUUUQTGRRMGIOU-QGZVFWFLSA-N 301.430 4.122 0 50 DIAA Cc1ccc(/C=C/C(=O)O[C@@H]2CCC[C@H]2c2cccnc2)s1 2325743042 YBSCFMWMAAOVGH-YXWZHEERSA-N 313.422 4.344 0 50 DIAA Cc1csc(C[C@H]2CCCN2Cc2cccc3ncccc23)n1 2325790691 AIRRDGZJICXCFO-MRXNPFEDSA-N 323.465 4.207 0 50 DIAA COc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 151331 RRYJXTUBMIYHBR-UHFFFAOYSA-N 319.286 4.401 0 50 DIAA O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCCCCC1 270094 GYSQNQPBVKKPDT-UHFFFAOYSA-N 321.486 4.299 0 50 DIAA CCCn1c(NCc2ccc(OCC)cc2)nc2ccccc21 608983 UCZRTOKSRLPATC-UHFFFAOYSA-N 309.413 4.457 0 50 DIAA Cc1nc2ccc(C(=O)N3CC[C@@H](c4ccccc4)C3)cc2s1 618599 QOGBSPLRISFSFR-MRXNPFEDSA-N 322.433 4.234 0 50 DIAA C[C@@H](NC(=S)Nc1ccc(OC(F)F)cc1)C(C)(C)C 3078653 YYSGVNYHHCLDSS-SECBINFHSA-N 302.390 4.009 0 50 DIAA CC1=C(C)C[C@@H](C(=O)Nc2cccc3ccccc23)[C@H](C(=O)O)C1 4702080 KLMGMFWVIBKJKG-IAGOWNOFSA-N 323.392 4.226 0 50 DIAA NCCCCCCCCCCCC(=O)CCCCCC(=O)O 4822737 SGMHLRKWUKZMFD-UHFFFAOYSA-N 313.482 4.450 0 50 DIAA COc1ccccc1-c1csc(=N)n1-c1ccc(Cl)cc1 5570284 DJISOWCQIAFALF-UHFFFAOYSA-N 316.813 4.347 0 50 DIAA COc1ccc(CN2CCC[C@H](Nc3ccccc3)C2)c(C)c1C 11667864 ULNCUAYJQDGESQ-FQEVSTJZSA-N 324.468 4.389 0 50 DIAA O=C(NCCCc1ccccc1)Nc1ccc(Cl)cc1F 20522061 GNZWMCQZERMAOR-UHFFFAOYSA-N 306.768 4.233 0 50 DIAA CC(=O)c1cc(C(=O)N2CCC[C@H]2c2ccccc2C)cs1 97347022 ZVAQDRIDQGGWJM-INIZCTEOSA-N 313.422 4.236 0 50 DIAA c1cnc2c(OCc3csc([C@H]4CCCO4)n3)cccc2c1 152655542 PDSIOMHQTYQQDS-OAHLLOKOSA-N 312.394 4.122 0 50 DIAA c1cc2c(cc1OCc1csc([C@@H]3CCCO3)n1)CCC2 152708536 WQCDRMNAARFZCD-INIZCTEOSA-N 301.411 4.062 0 50 DIAA CC1CCC(OCc2nc([C@@H]3CCO[C@H]3C(C)(C)C)no2)CC1 333363698 DHSNLWMDDSBFDX-UWTIDYAISA-N 322.449 4.084 0 50 DIAA Cc1ccc2c(C)c(C(=O)Nc3cccc4c3OCCO4)oc2c1 334161593 COYVJLLVZWKRIT-UHFFFAOYSA-N 323.348 4.073 0 50 DIAA FC(F)(F)Oc1cccc(-c2cc(N3CCCCC3)ncn2)c1 426433519 BTJKBSDEUXLVEB-UHFFFAOYSA-N 323.318 4.033 0 50 DIAA CCn1nccc1-c1ccc(CN2CCC[C@H]2C)c(Cl)c1 426510099 KPMJKIBFIJCZEU-CYBMUJFWSA-N 303.837 4.208 0 50 DIAA COc1cccc2ccc(NCCCOC3CCCC3)nc12 534637785 IWMMPTCPFMUSAO-UHFFFAOYSA-N 300.402 4.005 0 50 DIAA CCCCn1ncc(C)c1NC(=O)c1cc2cc(C)ccc2n1C 1529173534 YDQROZCLUGOLED-UHFFFAOYSA-N 324.428 4.044 0 50 DIAA Cc1ncc(Cl)c(N[C@@H](CC(C)(C)C)c2cccnc2)n1 1704309173 NMYZGAMGBHWXTH-AWEZNQCLSA-N 304.825 4.423 0 50 DIAA Cc1c(CNCC(C)(C)c2cnccn2)sc2ccccc12 2325807416 YVDIZCDIWRMRON-UHFFFAOYSA-N 311.454 4.067 0 50 DIAA Cc1ccc(NC[C@H](O)Cn2c(C)c(C)c3ccccc32)cc1 96639 ZRHISOPADIYMBV-SFHVURJKSA-N 308.425 4.040 0 50 DIAA Cc1ccc(NC[C@H](O)Cn2c(C)c(C)c3ccccc32)c(C)c1 96660 YRHSWBRHYHSFNY-SFHVURJKSA-N 322.452 4.348 0 50 DIAA COc1cc(C(=O)Nc2cccc(C)c2C)ccc1OC(F)F 374349 XTJFDGBKHMBSHN-UHFFFAOYSA-N 321.323 4.166 0 50 DIAA COC(=O)c1ccccc1NC(=O)c1cccc(Cl)c1Cl 452714 INOMBEVKFMQAON-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA COc1ccc(Cl)cc1C(=O)Nc1cccc2cccnc12 556405 CNRDLJSLDAPART-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA Cc1cc(C)cc(NC(=O)c2ccc(Br)s2)c1 1001955 PEKQQJAVCIZXKX-UHFFFAOYSA-N 310.216 4.380 0 50 DIAA COc1c(Cl)cc(C(=O)NCc2ccc(C)cc2)cc1Cl 2853374 COIPVYUCWSXCBU-UHFFFAOYSA-N 324.207 4.240 0 50 DIAA O=c1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)[nH]1 13575181 DSXROUDEXNCKGZ-PHEQNACWSA-N 300.361 4.111 0 50 DIAA Cc1ccccc1C(=O)N(Cc1cccc(F)c1)c1ccccn1 28292152 LHWIQZZSFICCOI-UHFFFAOYSA-N 320.367 4.376 0 50 DIAA Cc1ccsc1CN1CCN2CCC[C@@H]2[C@@H]1C1CCCCC1 39408732 LNYKFDYVUPKCTB-MJGOQNOKSA-N 318.530 4.285 0 50 DIAA FC(F)(F)Oc1ccc(Cn2cnc(Cl)c2Cl)cc1 225576142 NFLNCAHLVWGKBI-UHFFFAOYSA-N 311.090 4.137 0 50 DIAA CN(C)C1CCC(N[C@H]2CCSc3ccc(Cl)cc32)CC1 225632634 FJXVWWSMCWNSHT-XUJLQICISA-N 324.921 4.339 0 50 DIAA Cc1ccc2c(c1)[C@@H](NC(=O)c1cccc3oc(C)nc13)CCC2 344674040 XPZVNYUXDVOBRZ-KRWDZBQOSA-N 320.392 4.252 0 50 DIAA CC[C@H](C)CCc1nc(-c2ccc(Oc3ncccn3)cc2)no1 685227722 NQNPEJMADAOTEE-ZDUSSCGKSA-N 324.384 4.298 0 50 DIAA CCCc1nc(C)cc(-c2ccc(O)c(OC(F)(F)F)c2)n1 1772808333 NJIUKBAOXRGRJJ-UHFFFAOYSA-N 312.291 4.009 0 50 DIAA Oc1cccc(CNCC2(c3ccccc3Cl)CC2)c1F 1875317636 GHLLTWRXFQYAQL-UHFFFAOYSA-N 305.780 4.006 0 50 DIAA Cc1cc(-c2ccc3c(c2)COCCN3)ccc1[C@H]1CCCN1 1875393718 LZJVZNHHZPQZBV-HXUWFJFHSA-N 308.425 4.029 0 50 DIAA Cc1cccc(-c2nnc(-c3ccc(Br)cc3)o2)c1 62881 IYWDDNPHOZFWFW-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA Cc1ccn2c(NC(=O)c3ccco3)c(-c3ccccc3)nc2c1 373933 JDVNPLJGBQLTNO-UHFFFAOYSA-N 317.348 4.155 0 50 DIAA CC[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccc(C)cc2)C1 2558450 HLABAHFROUWLSN-LBPRGKRZSA-N 314.454 4.406 0 50 DIAA COc1c(C(=O)Nc2cccc([C@@H](C)O)c2)ccc2ccccc12 2879015 LADNPHAMVLHBDT-CYBMUJFWSA-N 321.376 4.154 0 50 DIAA CC(C)CCC[C@H](C)NC(=O)c1ccc(Br)cc1 3308004 WDHVIUHVWCZGNV-LBPRGKRZSA-N 312.251 4.394 0 50 DIAA O=C(Nc1cccc(Cl)c1)c1sccc1Br 4542009 LHMLTVSNFMLZDI-UHFFFAOYSA-N 316.607 4.416 0 50 DIAA COc1ccc(CCc2nc(-c3ccc(Cl)cc3)no2)cc1 6703600 OGHFCJFDCMBXOU-UHFFFAOYSA-N 314.772 4.184 0 50 DIAA CC[C@@H]1CCCCN1C(=O)Nc1ccccc1Br 13745945 GSKYUTGFWBIGNL-LLVKDONJSA-N 311.223 4.246 0 50 DIAA Cc1ccccc1CN[C@@H](C)c1cnc(-c2ccncc2)nc1C 14970100 JUPLYLLFDDXGFD-HNNXBMFYSA-N 318.424 4.006 0 50 DIAA CCC1=C(c2ccccc2)[N+](=O)[C@](C)(c2ccc(C)cc2)N1O 33387171 AKSRHZDXCCVJQK-LJQANCHMSA-N 309.389 4.430 0 50 DIAA O=C(c1ccc(Cl)s1)N1CCCC[C@@H]1c1nccs1 115365166 UOMHGCQYWLRTRC-SECBINFHSA-N 312.847 4.225 0 50 DIAA Cc1cccc(C2CC(Nc3cccc(C[S@@](C)=O)c3)C2)c1 154084642 OLTHXIMHDINYFR-FQVRHNBASA-N 313.466 4.232 0 50 DIAA CCC(CC)N[C@H](C)c1nc(Cc2ccc(Cl)cc2)no1 158458393 LDUMCGRZIDGNAV-LLVKDONJSA-N 307.825 4.153 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N1CCC[C@H]1C1CCCCC1 188618133 HMMZWRHQUYGSFN-INIZCTEOSA-N 318.461 4.366 0 50 DIAA CC[C@@H]1CCCN(C(=O)Nc2ccc3sncc3c2)CC1 194251884 CABYABHNNHSTNE-GFCCVEGCSA-N 303.431 4.340 0 50 DIAA CC(C)N(CC1CCC1)C(=O)c1nc(Cl)ccc1Cl 195129196 FJCXFVRCYNBEOC-UHFFFAOYSA-N 301.217 4.039 0 50 DIAA Cc1ccc(F)c(C(=O)N(C)Cc2cc(C(C)C)on2)c1Cl 299787941 UCIPLFBKEIQRIQ-UHFFFAOYSA-N 324.783 4.171 0 50 DIAA COc1cc(C)c(NC(=O)N[C@@H]2CCC23CCCC3)c(C)c1C 494974757 WRTSKKRFDJNSRW-MRXNPFEDSA-N 316.445 4.465 0 50 DIAA CC(=O)Nc1cccc(OCCCOc2ccc(Cl)cc2)c1 621228052 MECIXTIUEORCBO-UHFFFAOYSA-N 319.788 4.146 0 50 DIAA Cc1ccc(N2CCC(N[C@@H](C)c3cc(C)ccn3)CC2)cc1 1506415314 WQHJPJBPSJYOBW-KRWDZBQOSA-N 309.457 4.018 0 50 DIAA COc1ccc2ccc(N[C@H](C)CCc3cccnc3)cc2n1 2325855813 PSFMDYZVGJHPPP-CQSZACIVSA-N 307.397 4.072 0 50 DIAA Cc1ccccc1Nc1ncnc2ccc(Br)cc12 140102 LXMCHCXNIWLPSS-UHFFFAOYSA-N 314.186 4.444 0 50 DIAA Cc1nc2ccccc2n1Cc1ccccc1Br 233371 QBORKFJJAKFLCW-UHFFFAOYSA-N 301.187 4.156 0 50 DIAA CC(C)c1ccc(C(=O)Cc2cc3ccccc3oc2=O)cc1 303133 YNIGTEXDFAAHKW-UHFFFAOYSA-N 306.361 4.342 0 50 DIAA O=C1c2ccccc2C(=O)N1c1ccccc1Cc1ccccc1 337950 UPSKPOBROCUYIJ-UHFFFAOYSA-N 313.356 4.078 0 50 DIAA Clc1ccc(-c2nc3ccccc3c3nncn23)c(Cl)c1 453060 QPQNTUYVQYUPGP-UHFFFAOYSA-N 315.163 4.251 0 50 DIAA CCOC(=O)c1cccc(NC(=O)CCC2CCCCC2)c1 464469 VBYLHNLEKIYXJW-UHFFFAOYSA-N 303.402 4.162 0 50 DIAA CCOc1ccc(C(=O)N2c3ccc(F)cc3CC[C@@H]2C)cc1 476472 UXOJKSASFCORAP-ZDUSSCGKSA-N 313.372 4.206 0 50 DIAA CCOc1ccccc1C(=O)Nc1nnc(C(CC)CC)s1 617306 SSZOFIQYMWCNTA-UHFFFAOYSA-N 319.430 4.093 0 50 DIAA Cc1ccc(NC(=S)N2CCCC[C@@H]2c2cccnc2)cc1 1071038 UUVNFXBPCGJPJW-QGZVFWFLSA-N 311.454 4.314 0 50 DIAA O=C(C[C@H](c1cccs1)[C@@H]1CCCCC1=O)c1ccco1 1473375 LADJMFXETZURBR-STQMWFEESA-N 302.395 4.457 0 50 DIAA COC(=O)c1ccc(C)c(NC(=O)Nc2cccc(Cl)c2)c1 2875947 PHWMIZUMJPLSFQ-UHFFFAOYSA-N 318.760 4.079 0 50 DIAA Oc1cc(-c2ccccc2)nc(SCCOc2ccccc2)n1 5045068 NPIFTXFNHKATOB-UHFFFAOYSA-N 324.405 4.020 0 50 DIAA CCc1noc(C)c1C(=O)Nc1ccccc1Cc1ccccc1 6647780 LWBSBFZGZWVRBJ-UHFFFAOYSA-N 320.392 4.389 0 50 DIAA O=C(Nc1cccc(F)c1)N1CCC[C@@H]1c1ccccc1F 36621145 RYNNXDGBWBOCDD-MRXNPFEDSA-N 302.324 4.334 0 50 DIAA CSc1cccc(NC(=O)N2CCC[C@H]2c2ccccn2)c1 56520732 WSRMGIICOBJABU-INIZCTEOSA-N 313.426 4.173 0 50 DIAA Clc1cccc(-c2nn3c(-c4ccsc4)nnc3s2)c1 65356328 BLPNLZLZVNGGSL-UHFFFAOYSA-N 318.814 4.235 0 50 DIAA Cc1cc(C(F)(F)F)c2c(N)c(-c3ccccn3)sc2n1 67622606 MQWWZHZXSVBAIH-UHFFFAOYSA-N 309.316 4.268 0 50 DIAA CN(Cc1cc(-c2ccncc2)no1)Cc1ccc(Cl)s1 72143793 JQFUMSAOEGEETR-UHFFFAOYSA-N 319.817 4.084 0 50 DIAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2cncn2C2CC2)C1 91964607 ZHMCUVXZRNOFHM-LJQANCHMSA-N 315.461 4.093 0 50 DIAA c1ccc(-c2cc(CN3CCC[C@@H]3c3ccccn3)on2)cc1 215478576 GQHUUNSMTFIVHC-LJQANCHMSA-N 305.381 4.074 0 50 DIAA c1ccc([C@@H]2OC(c3ccccn3)=N[C@@H]2c2ccccc2)cc1 221590203 VNKLZQCCCHJDTO-MOPGFXCFSA-N 300.361 4.341 0 50 DIAA Cc1cccc(C[n+]2cn(Cc3ccccc3)c3ccccc32)c1 252499387 RZUZFJCZLSEIJP-UHFFFAOYSA-N 313.424 4.334 0 50 DIAA Cc1cncc(-c2ccc(NC(=O)OC(C)(C)C)c(Cl)c2)n1 263624446 QOERGIFCUMQQFK-UHFFFAOYSA-N 319.792 4.452 0 50 DIAA C[C@H](CNC(=O)c1cc(-c2ccco2)nc2ccccc12)C1CC1 920030437 VMLHCXYFPVVZPX-CYBMUJFWSA-N 320.392 4.271 0 50 DIAA COc1ccccc1NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C 42006 NFBQBJNPBOTHQI-TVQRCGJNSA-N 314.212 4.225 0 50 DIAA Cc1cc(Br)c(C(C)C)c(Br)c1O 169779 RNTABDMPJXRYJI-UHFFFAOYSA-N 308.013 4.349 0 50 DIAA Cc1c(Cl)cccc1-n1c(S)nnc1-c1ccccc1 1256371 VGIJZIUHJUITMT-UHFFFAOYSA-N 301.802 4.185 0 50 DIAA CC[C@@H](C)NC(=O)c1ccc(COc2ccccc2Cl)cc1 2754475 VNRDIADZIQHDTQ-CYBMUJFWSA-N 317.816 4.447 0 50 DIAA C[C@H](Sc1ccccc1)C(=O)NCCSC1CCCCC1 2815291 LNVWEQKYNGDNDJ-AWEZNQCLSA-N 323.527 4.349 0 50 DIAA C[C@H]1CC(C)(C)N([C@@H](O)C(Cl)(Cl)Cl)c2ccccc21 3123709 SRAQWSQXHMWXAT-CABZTGNLSA-N 322.663 4.467 0 50 DIAA CCOc1c(Cl)cc(CNCc2ccc(C)cc2)cc1OC 4841255 WNQWKNYRARRXAP-UHFFFAOYSA-N 319.832 4.346 0 50 DIAA CC(=O)c1ccccc1OCCCOc1cccc2cccnc12 4842092 LOMSXRVLBUBKGI-UHFFFAOYSA-N 321.376 4.285 0 50 DIAA O=C(CCc1ccccc1)NCc1csc(-c2ccccc2)n1 6741664 VMCAKOQXOIYYFN-UHFFFAOYSA-N 322.433 4.059 0 50 DIAA OCC1(Cc2ccccc2)CCN(CCCC2CCCC2)CC1 12076549 SRVANNIPQOGQHZ-UHFFFAOYSA-N 315.501 4.274 0 50 DIAA CC(C)n1cc(CN(Cc2ccsc2)Cc2ccco2)cn1 55358545 AMOSCANFHIVPMY-UHFFFAOYSA-N 315.442 4.321 0 50 DIAA CCCCC(=O)c1ccc(OCCCN2CCCCC2)cc1O 96028214 GCGQDPXREAZKJW-UHFFFAOYSA-N 319.445 4.020 0 50 DIAA CN1[C@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2 100075385 KZFDKINRISJFCO-FIKGOQFSSA-N 322.452 4.000 0 50 DIAA in-vivo CC1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1 100645088 YAGQSKPPRIOIBM-UHFFFAOYSA-N 319.408 4.239 0 50 DIAA CC(C)c1ccc(NC(=O)N(C)CC2(CO)CC2)c(C(C)C)c1 187547459 UIFWTWPFHDPWNW-UHFFFAOYSA-N 318.461 4.170 0 50 DIAA CC(C)c1nc(C(=O)NCCSC2CCCCC2)cs1 244723654 MFFQJTICUVABRT-UHFFFAOYSA-N 312.504 4.062 0 50 DIAA Cc1ccccc1-c1cccc(CNCc2noc(C3CC3)n2)c1 449299195 MBUBBBYDONLLTH-UHFFFAOYSA-N 319.408 4.212 0 50 DIAA Cc1ccc(N2CCC(N[C@H](C)CCC(C)(C)C)CC2)nc1 952963076 SGVBPYFDHGYARK-MRXNPFEDSA-N 303.494 4.163 0 50 DIAA CCCCN(Cc1cccnc1)C(=O)c1cc(C)cc(Cl)c1 952981470 YRVWUCHHSCHNAA-UHFFFAOYSA-N 316.832 4.486 0 50 DIAA COc1ccc(CN[C@H](CCC(F)(F)F)c2cccnc2)cc1 1615572515 WRBDLHKBFSLMAX-MRXNPFEDSA-N 324.346 4.264 0 50 DIAA O=C(O)c1c(NC2CCCCC2)noc1-c1ccc(Cl)cc1 1704308309 HCHHNMIBPJNJAO-UHFFFAOYSA-N 320.776 4.438 0 50 DIAA CC(C)(CNC(=O)c1ccccc1)c1coc(-c2ccccc2)n1 1875315652 CLWMASVQNOIOMN-UHFFFAOYSA-N 320.392 4.049 0 50 DIAA Cc1cc(C)c(C(=O)OCC2CC(C)(C)C2)c(OC2CCC2)n1 1875357335 CAHBEMMRKYQQEC-UHFFFAOYSA-N 317.429 4.223 0 50 DIAA CCCCOc1cccc(-c2ccc(CN(C)C)cc2CO)c1 2356159214 QZIMYLKRELPYEG-UHFFFAOYSA-N 313.441 4.086 0 50 DIAA Cc1ccc(-c2nnc(NC(=O)C3CCCCC3)s2)cc1 71563 MYWYAASHXRKDJV-UHFFFAOYSA-N 301.415 4.032 0 50 DIAA O=C(Cc1cccs1)NC(c1ccccc1)c1ccccc1 282994 BNOCMDOTZHVDCZ-UHFFFAOYSA-N 307.418 4.196 0 50 DIAA Cc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1C 470476 HSMFPBTYUNJAEY-UHFFFAOYSA-N 308.385 4.143 0 50 DIAA O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccccc1 552531 PXJWQRNWNJPWPS-UHFFFAOYSA-N 310.378 4.181 0 50 DIAA Cc1ccc(-c2cc(C(=O)N3[C@@H](C)CC(C)C[C@@H]3C)no2)cc1 815102 JGMWRXZXGQCDEH-GJZGRUSLSA-N 312.413 4.299 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2ccc(Cl)cc2C)c1 858632 CWESRWFGXLLFQI-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CC(C)(C)C1CCC(N2CCN(c3ccccc3)CC2)CC1 1229333 RELYLOXDCLSWTQ-UHFFFAOYSA-N 300.490 4.414 0 50 DIAA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)cc1 2485000 YEQIKRNFSPQAIC-CQSZACIVSA-N 317.458 4.084 0 50 DIAA O=C(Nc1cccc(Cl)c1)Nc1nc2c(s1)CCCC2 2763522 IDUURWPPBXKRCK-UHFFFAOYSA-N 307.806 4.319 0 50 DIAA Cc1ccc(C(C)C)c(OCCCSc2ncccn2)c1 2822890 XMRKDOZVUDTMBQ-UHFFFAOYSA-N 302.443 4.470 0 50 DIAA Cc1ccc(C(=O)Nc2c(C)ccc3nsnc23)cc1Cl 4858589 XOTPYTHTFOGXAB-UHFFFAOYSA-N 317.801 4.214 0 50 DIAA Clc1ccc(CSc2nc(-c3ccccc3)n[nH]2)cc1 5999672 UOXVSWDBAJCQEE-UHFFFAOYSA-N 301.802 4.417 0 50 DIAA Fc1ccc(CC[C@@H]2CCCN(Cc3nccs3)C2)cc1F 12052844 YDBJTURQUZGRCI-AWEZNQCLSA-N 322.424 4.266 0 50 DIAA COc1ccc(CNCc2cccnc2Oc2ccccc2)cc1 12195099 MVMVKPAUDMYSCS-UHFFFAOYSA-N 320.392 4.172 0 50 DIAA COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)c(O)c1 13121721 IJWVXRMJAYKQCY-UHFFFAOYSA-N 300.745 4.111 0 50 DIAA Fc1ccc([C@H]2CCN2Cc2cccc(Cn3cccn3)c2)cc1 97572304 BNAFGOVYBNXKHP-HXUWFJFHSA-N 321.399 4.018 0 50 DIAA C[C@H](C1CC1)n1cc(NC(=O)c2cccc(-c3ccoc3)c2)cn1 186501742 BXKLBRSZEQCCKD-CYBMUJFWSA-N 321.380 4.366 0 50 DIAA O=C(Nc1ccc(C(F)(F)F)cn1)Oc1ccc(Cl)cc1 263624038 MXIGDLUOQLCODV-UHFFFAOYSA-N 316.666 4.365 0 50 DIAA CC[C@@H](NC[C@@H](O)c1ccc(F)cc1)c1ccc(Cl)cc1 774399200 LMRJGSNXFSMWOG-IAGOWNOFSA-N 307.796 4.253 0 50 DIAA CC[C@@H](c1cccnc1)N(C)Cc1cc(C)ccc1-n1cccn1 952978660 YXVGYOMEPFBXKR-IBGZPJMESA-N 320.440 4.159 0 50 DIAA Cc1ccc(N2CCC(NC/C=C/c3ccccc3)CC2)cc1 1506420992 MWLYSGPEKQYSQZ-VMPITWQZSA-N 306.453 4.267 0 50 DIAA OC1(c2ccc(-c3cc4c(cc3Cl)OCO4)cc2)CCC1 1875354152 BLWVXRBIQWFGAU-UHFFFAOYSA-N 302.757 4.107 0 50 DIAA Fc1ccc(-c2cc(CSCCCn3ccnc3)on2)cc1 2325760019 ISBVWCNWCUEOMX-UHFFFAOYSA-N 317.389 4.001 0 50 DIAA Cc1[nH]c2cccc3c2c1CCN1C(=O)OC2(CCCCC2)[C@]31C 105566 ISTKNNZQEVPAML-IBGZPJMESA-N 324.424 4.403 0 50 DIAA Fc1ccccc1[C@@H]1N=C(S)NC2=C1CCc1ccccc12 208075 ZVAICCBNRPFHHT-KRWDZBQOSA-N 310.397 4.113 0 50 DIAA C[C@@H]1CCCCN1c1nc(-c2ccccc2O)nc2ccccc12 309868 CQMCTCYWRXYEGP-CQSZACIVSA-N 319.408 4.381 0 50 DIAA CC[C@@H](C)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 311692 IYGUNCZHYNMTKV-CYBMUJFWSA-N 313.397 4.470 0 50 DIAA O=C(CCc1ccccc1)Nc1cc(Cl)c(O)c(Cl)c1 363721 GUGQEIYXOGLKKY-UHFFFAOYSA-N 310.180 4.270 0 50 DIAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 451178 MVIYUKAVAJPVEE-UHFFFAOYSA-N 324.163 4.017 0 50 DIAA COc1ccc(C)cc1NC(=O)Nc1ccc(Cl)cc1F 612130 FBIBAOUFPCXCLX-UHFFFAOYSA-N 308.740 4.440 0 50 DIAA O=C(c1ccc(Cl)s1)N1CCC(Cc2ccccc2)CC1 1055845 TVTQJTBJGMDTOA-UHFFFAOYSA-N 319.857 4.496 0 50 DIAA CCCC[C@H](CC)C(=O)Nc1nnc(Cc2ccccc2)s1 2733980 APINFJLHEFKVMV-AWEZNQCLSA-N 317.458 4.284 0 50 DIAA CCCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1OC 2846635 QYULNLNFJSQEJK-UHFFFAOYSA-N 313.397 4.353 0 50 DIAA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccco1 4843238 LHCOPAIQYBMXQL-UHFFFAOYSA-N 318.332 4.018 0 50 DIAA CC12CC3(C)CC(C)(C1)CC(NC(=O)Nc1nccs1)(C2)C3 4873424 HJOVULFEMMLYFO-UHFFFAOYSA-N 319.474 4.404 0 50 DIAA COc1ccc(CN[C@@H]2CCCc3ccccc32)c(OC)c1C 4891804 AKCQLROFPONWHO-GOSISDBHSA-N 311.425 4.179 0 50 DIAA CCn1c(S)nnc1-c1csc(-c2ccc(Cl)cc2)n1 5679320 GAVRWJHZBWTYKE-UHFFFAOYSA-N 322.846 4.031 0 50 DIAA aggregator CC[C@H](Oc1cc(C)c(Cl)c(C)c1)C(=O)Nc1cc(C)on1 16603596 RBMVPRYUKGQPFS-ZDUSSCGKSA-N 322.792 4.049 0 50 DIAA C[C@@H]1CCC[C@@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C1 19788250 CCQYDTDTHNYNAO-CRAIPNDOSA-N 306.881 4.036 0 50 DIAA COc1ccc(NC(=S)Nc2nc3ccccc3s2)cc1 34513480 MRCUZFIXXBOXFW-UHFFFAOYSA-N 315.423 4.114 0 50 DIAA Clc1ccccc1CN1CCN(c2ccccc2Cl)CC1 55543463 USZVSAQZQNSMLG-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA COc1ccccc1[C@H](C)NCCc1c[nH]c2cccc(OC)c12 170593085 YNIZJNTWNVSSSE-AWEZNQCLSA-N 324.424 4.078 0 50 DIAA Cc1nc(C2CCCC2)sc1-c1nc(-c2ccncc2)no1 174848031 YLSLEIWTGMJRHR-UHFFFAOYSA-N 312.398 4.221 0 50 DIAA Cc1ncsc1CN(C)Cc1ccccc1OC1CCCC1 179425748 HAYJXKYSKQKISQ-UHFFFAOYSA-N 316.470 4.405 0 50 DIAA CCC[C@H](NCc1cc(-c2cnn(C)c2C)no1)c1ccccc1 184713626 DJIWVNNTMYKRCQ-SFHVURJKSA-N 324.428 4.015 0 50 DIAA C[C@H](O)[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 257346212 UZBALNKEQDFPSB-VWCOGFBRSA-N 320.517 4.387 0 50 DIAA C[C@@H]1C[C@H](C(=O)N2CCC(OC3CCC3)CC2)CC(C)(C)C1 416254458 BGWSWRHDQRFDOD-CABCVRRESA-N 307.478 4.009 0 50 DIAA CCO[C@@H](C)c1ccc(-c2ccc(C(=O)NC3CC3)s2)cc1 426422742 DOMHUQMZBQEKRE-LBPRGKRZSA-N 315.438 4.405 0 50 DIAA Cc1cc(C(=O)N[C@H](c2cccc(Cl)c2)C2CCCC2)no1 434332838 CDCWAQGENUABEQ-INIZCTEOSA-N 318.804 4.298 0 50 DIAA CC[C@H](N[C@H](C)c1ccc(C(F)F)nc1)c1c(C)noc1C 657933214 PRWJOEZLZYRFQF-RNCFNFMXSA-N 309.360 4.426 0 50 DIAA Cc1ccc(C)c(-c2cnn3cc(-c4ccncc4)cnc23)c1 1506396910 MTHPDNPJWIGHGH-UHFFFAOYSA-N 300.365 4.075 0 50 DIAA CC(C)Cc1cnc(NC(=O)c2ccccc2OC2CC2)s1 1875258219 BJJZJWYVZBFUBD-UHFFFAOYSA-N 316.426 4.135 0 50 DIAA Clc1ccc2cc(OC[C@H]3C[N@@]3CC3CC3)cnc2c1Cl 1875378987 LSMKQANLSFGVNA-MPBGBICISA-N 323.223 4.015 0 50 DIAA Cc1ccncc1COc1ccc(Cl)c2c1C(=O)C[C@H]2C 2325752746 OTEGJCUTOUUNKG-LLVKDONJSA-N 301.773 4.312 0 50 DIAA Cc1nc2c(o1)CCC[C@H]2N[C@@H]1CCOc2c(C)ccc(C)c21 2325774057 ZGEXGUHMGQCCBF-HUUCEWRRSA-N 312.413 4.091 0 50 DIAA Cc1cc2c(c(-c3ccc(Cn4ccnc4)cc3)c1)CCC2=O 2325855163 KLZSPUQVHBTIIB-UHFFFAOYSA-N 302.377 4.036 0 50 DIAA CC1=C(OC(=O)C(C)(C)C)C(C)(C)[C@H](c2ccccc2)OC1=O 87353 MWPGVKRNZSBZPI-HNNXBMFYSA-N 316.397 4.174 0 50 DIAA Cc1cc(Br)cc(C)c1NC(=O)c1cccc(F)c1 450886 HYMGIHPTGLIZIE-UHFFFAOYSA-N 322.177 4.457 0 50 DIAA COc1ccc(-c2cn3cccc(C)c3n2)cc1Br 459307 IFIVUDMCETUJCS-UHFFFAOYSA-N 317.186 4.081 0 50 DIAA Cc1ccc(C(=O)COc2ccc(Br)cc2)cc1C 859222 NPYOATFRNWYFMZ-UHFFFAOYSA-N 319.198 4.328 0 50 DIAA O[C@@](CCN1CCCCC1)(c1ccccc1)C1CCCCC1 968273 HWHLPVGTWGOCJO-FQEVSTJZSA-N 301.474 4.331 0 50 DIAA biogenic,fda O=C(Nc1ncc(Cc2ccccc2F)s1)c1ccccc1 2876434 OEMUKMMCHJVPSP-UHFFFAOYSA-N 312.369 4.125 0 50 DIAA Cc1oc2c(C)c(O)ccc2c(=O)c1Oc1ccc(F)cc1 6556306 YAEYVHYAOOUTFP-UHFFFAOYSA-N 300.285 4.047 0 50 DIAA O=C(Nc1ccc(F)cc1)Nc1nnc(-c2cccs2)s1 8738593 AUYZJIRHHQLYOL-UHFFFAOYSA-N 320.374 4.050 0 50 DIAA O=c1nc(S[C@@H]2C=CCCC2)[nH]c2sc3c(c12)CCCC3 17113247 AZVKLTCTXWUUHB-SNVBAGLBSA-N 318.467 4.064 0 50 DIAA Cc1cccc(Nc2ncc3c(n2)C[C@@H](c2ccco2)CC3=O)c1 18167486 QJZZXTSOTHZWLG-CYBMUJFWSA-N 319.364 4.034 0 50 DIAA C[C@@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 116483005 LWRJAHOWKXOLSQ-HZPDHXFCSA-N 309.240 4.041 0 50 DIAA CCC(CC)C(=O)N[C@@H](c1cccnc1)c1cc2ccccc2o1 365107946 JYVWBKHZBSZIOC-IBGZPJMESA-N 322.408 4.470 0 50 DIAA C[C@@H](Cc1nc(C2(Cl)CC2)cs1)n1cc(Cl)cn1 408524138 QMLOESXGYQXZTN-QMMMGPOBSA-N 302.230 4.025 0 50 DIAA Cc1ccc([C@@H](C)NC[C@@H](CO)Cc2ccccc2C)cc1C 2325842101 OGRLKWAPJLFXGX-MOPGFXCFSA-N 311.469 4.114 0 50 DIAA Cc1ccccc1C[C@H](CO)CN[C@H](C)c1cccc(C)c1C 2325842225 RSPDTACWDCUYQY-MOPGFXCFSA-N 311.469 4.114 0 50 DIAA Cc1ccc(S[C@@H](CC(=O)c2ccc(C)cc2)C(=O)O)cc1 44418 IEIVEWHOYWOARU-KRWDZBQOSA-N 314.406 4.122 0 50 DIAA Cc1cccc(-c2noc(-c3ccc(Br)o3)n2)c1 204095 HBNZAZPWBSWAOS-UHFFFAOYSA-N 305.131 4.068 0 50 DIAA CCC1CCC(N2CCc3cc(OC)c(OC)cc3C2)CC1 213782 SRBRTDYVRHOMBP-UHFFFAOYSA-N 303.446 4.031 0 50 DIAA CC(C)c1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1 374610 NQPBYVMAAVASGG-ZDUSSCGKSA-N 311.381 4.030 0 50 DIAA Cc1ccc(C)c(OCC(=O)c2ccc(Br)cc2)c1 475436 JAMUHTFOJYNWLF-UHFFFAOYSA-N 319.198 4.328 0 50 DIAA Clc1ccccc1[C@H]1C[C@@H](c2cccs2)n2ncnc2N1 530483 GMZAUXLFGIMIRB-OLZOCXBDSA-N 316.817 4.139 0 50 DIAA CCCc1cc(=O)oc2cc(OC(=O)C3CCCCC3)ccc12 859101 AUCBQPUSLZBENL-UHFFFAOYSA-N 314.381 4.231 0 50 DIAA CCn1c(SCc2ccccc2F)nnc1-c1ccccc1 2636314 ARMWEBDVNPJROF-UHFFFAOYSA-N 313.401 4.396 0 50 DIAA Cc1cccc(-c2cc(C(=O)n3cccn3)c3ccccc3n2)c1 2736613 FBJFZWJQYUEFAL-UHFFFAOYSA-N 313.360 4.095 0 50 DIAA CC[C@@H](C)NCCOc1c(Cl)cc(C)cc1Br 2823190 ASTKMBRWBNIVFC-SNVBAGLBSA-N 320.658 4.178 0 50 DIAA c1csc(-c2nc(CN3CCCOc4ccccc43)co2)c1 225497773 VHLBODRHBNUPJM-UHFFFAOYSA-N 312.394 4.192 0 50 DIAA CCC(=O)Nc1ccc(NC(=O)c2ccc(F)cc2C)c(C)c1 952986928 GZDWPTGXGPFLDA-UHFFFAOYSA-N 314.360 4.043 0 50 DIAA Cc1ccc(CNC(=O)c2cc(C)cc3c2NCC[C@H]3C)c(C)c1 2325842818 JHDGIXQPRILKCL-OAHLLOKOSA-N 322.452 4.461 0 50 DIAA CCOc1ccc(N2C(=O)c3cc4ccccc4cc3C2=O)cc1 59120 OPMMLZHRYBLAIZ-UHFFFAOYSA-N 317.344 4.039 0 50 DIAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2 97654 GHCJQLASOULTSV-UHFFFAOYSA-N 324.163 4.017 0 50 DIAA COc1ccc(OC)c(NC(=O)Nc2ccc(SC)cc2)c1 399721 GFXRJSXODUOSEI-UHFFFAOYSA-N 318.398 4.070 0 50 DIAA O=C(Nc1ccccc1Br)c1cc2ccccc2o1 406251 LEJXUQMSYSSPBV-UHFFFAOYSA-N 316.154 4.448 0 50 DIAA Cc1cc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)no1 455609 IAPUGXZSJDWXNE-KRWDZBQOSA-N 324.405 4.455 0 50 DIAA O=C(OCc1ccc(Cl)cc1)c1ccc(Br)o1 482441 YNYJJADPTYZWIV-UHFFFAOYSA-N 315.550 4.053 0 50 DIAA COc1ccc(CCC(=O)Nc2ccc(F)c(Cl)c2)cc1 997926 RKFQUDTVLUIBMO-UHFFFAOYSA-N 307.752 4.059 0 50 DIAA CCN(CC)CCOC(=O)[C@@H](c1ccccc1)C1CCCCC1 1675361 AGJBLWCLQCKRJP-IBGZPJMESA-N 317.473 4.236 0 50 DIAA biogenic,world Cc1ccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1C 2096885 UQXFPZFXFZCUTN-UHFFFAOYSA-N 315.241 4.251 0 50 DIAA O=C(NCCOc1cccc(Cl)c1Cl)C1CCCCC1 4868715 MZGFGRHRJVRFKK-UHFFFAOYSA-N 316.228 4.069 0 50 DIAA Cc1ccc(-c2n[nH]cc2CN(C)Cc2ccccc2)cc1C 11819054 QCRUNEUWBSLBJK-UHFFFAOYSA-N 305.425 4.326 0 50 DIAA Cc1c(C(=O)N(C)[C@H](C)c2nccs2)oc2c(F)cccc12 77355271 JPAKEYLPRONVMX-SNVBAGLBSA-N 318.373 4.170 0 50 DIAA CC(C)(C)OC(=O)Nc1cnc2cc(Br)ccc2c1 95802889 AOWVEPHQDAKJQF-UHFFFAOYSA-N 323.190 4.344 0 50 DIAA Cc1nc2ncc(-c3cccc([C@@H](C)N4CCCC4)c3)cc2[nH]1 96165794 ZAPCELNMINSXBE-CYBMUJFWSA-N 306.413 4.090 0 50 DIAA CC(C)(C)c1ccc([C@H]2CC(=O)N(c3ccccc3)C2=O)s1 100488829 DMHKHKUBENAVAE-CYBMUJFWSA-N 313.422 4.093 0 50 DIAA Cc1cc2occ(C(=O)Nc3ccnn3[C@H](C)C3CC3)c2cc1C 184784026 PYBCXXVZKOIPEU-CYBMUJFWSA-N 323.396 4.469 0 50 DIAA CC(C)[C@@H](NCCc1ccc2c(c1)OCO2)c1cccs1 225544236 OJRRCCNKUOKZGI-QGZVFWFLSA-N 303.427 4.006 0 50 DIAA Cc1nnc(CN[C@H](C)c2ccccc2Oc2ccccc2)o1 242100037 WDUYHYPQASSLKA-CYBMUJFWSA-N 309.369 4.021 0 50 DIAA Cc1ccc(NC(=O)c2oc(CC3CC3)nc2C)cc1Cl 252492890 MWUAWQMAHCBXDV-UHFFFAOYSA-N 304.777 4.150 0 50 DIAA CC1(C)CCC[C@@H]1N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 253369787 ICKZXLKBWNWZMI-YRPNKDGESA-N 312.501 4.350 0 50 DIAA CC(C)c1ocnc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1 426424421 XANBTYBSSBHJPV-HNNXBMFYSA-N 312.413 4.064 0 50 DIAA O=C(c1cnc2c(F)cccc2c1)N1CC[C@@H](c2ccccc2)C1 428205576 PZDRFRVJKSLBMP-MRXNPFEDSA-N 320.367 4.004 0 50 DIAA CCCc1cnc(NCC[C@@H]2CCCCN2C2CCCC2)nc1 670460170 ZJACSRRGOPEJCG-SFHVURJKSA-N 316.493 4.028 0 50 DIAA Cc1nc(C(=O)Nc2ccc(-c3cccc(O)c3)cc2)sc1C 1192609102 YPTAOZWCVIKAMA-UHFFFAOYSA-N 324.405 4.385 0 50 DIAA O=C(Nc1cnc(C2CCCC2)nc1)[C@@H](F)CC1CCCCC1 1875357843 YUGDIADEOURWHM-INIZCTEOSA-N 319.424 4.381 0 50 DIAA COC(=O)c1sc(C)cc1OCc1cncc(C(C)(C)C)c1 2325855210 MMVRLTPLLGSPLD-UHFFFAOYSA-N 319.426 4.115 0 50 DIAA Cc1cc(NC(=O)CCc2ccccc2)ccc1Br 456912 PDEWNLBVLMVJFY-UHFFFAOYSA-N 318.214 4.329 0 50 DIAA COc1ccc(C)cc1NC(=O)/C=C/c1cccc(Cl)c1 460523 NDUNQENETWQGGV-VQHVLOKHSA-N 301.773 4.309 0 50 DIAA CCn1ncc(Cl)c1C(=O)Nc1cc(Cl)ccc1Cl 467544 UGBQEMSWVDTYMP-UHFFFAOYSA-N 318.591 4.116 0 50 DIAA O=C1O[C@H](c2ccccc2)[C@](O)(c2ccccc2)C12CCCCC2 533139 CMGWOXVVGCJYDU-WIYYLYMNSA-N 322.404 4.123 0 50 DIAA COc1ccc([C@H](C)n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1 2882803 FBPQXRFSBHXSRW-NSHDSACASA-N 313.397 4.128 0 50 DIAA CCc1nc(C)cc(CN(C)C23CC4CC(CC(C4)C2)C3)c1O 4007945 GOLYVFKPIKGLTH-UHFFFAOYSA-N 314.473 4.059 0 50 DIAA Sc1nnc(SCc2ccc(Cl)cc2Cl)s1 5427143 XPKHYWRIWANKDK-UHFFFAOYSA-N 309.268 4.426 0 50 DIAA Cc1ccc(-c2cn3ccccc3n2)cc1NC(=O)C(C)(C)C 6703509 ZZZMXCGCXSAFTP-UHFFFAOYSA-N 307.397 4.294 0 50 DIAA COc1ccc(CN2CCC[C@@H](Nc3ccccc3)C2)c(C)c1C 11667865 ULNCUAYJQDGESQ-HXUWFJFHSA-N 324.468 4.389 0 50 DIAA CCc1c[nH]nc1[C@@H]1CCCN(C/C(C)=C/c2ccccc2)C1 19228940 SXSJAHLYLRQMLU-APEZIOSESA-N 309.457 4.255 0 50 DIAA COc1ccc(F)c(CN(C)[C@H](C)c2ccncc2)c1Cl 65431293 LGXAVCRMYDAWLP-LLVKDONJSA-N 308.784 4.076 0 50 DIAA Cc1n[nH]c([C@@H]2CCCN2Cc2ccc(-c3ccccc3)s2)n1 102540438 GQDONDDIXDNOPQ-INIZCTEOSA-N 324.453 4.179 0 50 DIAA C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C=C(CO)[C@H](CC[C@@H]21)C3 205876878 XEQHVCXFKPCQNM-PMHNSBFUSA-N 318.457 4.013 0 50 DIAA biogenic COCCN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CCC[C@@H]1C 225437881 HXADEOUVCSFKGW-SWLSCSKDSA-N 310.825 4.009 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)N[C@H]2CCCC[C@@H]2C(F)(F)F)C1(C)C 247876418 OVIPLKUVHGORGE-RFQIPJPRSA-N 317.395 4.462 0 50 DIAA C[C@@H]1CCC[C@H](c2nc(-c3cccc(Cn4ccnc4)c3)no2)C1 329580135 POWLBZQCDYJROV-PBHICJAKSA-N 322.412 4.275 0 50 DIAA C[C@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1ccsc1Cl 377546703 YESJAUYJBLLVHD-PRHODGIISA-N 308.790 4.045 0 50 DIAA O=C(CC1CCC(C(F)(F)F)CC1)N1CCC[C@H](C2CC2)C1 378132363 QANDTDUGUAIAQI-BLZCZZARSA-N 317.395 4.394 0 50 DIAA C[C@H](Cc1ccc(Cl)cc1)C(=O)OCCCc1ccncc1 2325705933 JUARNCXYCYIPDW-CQSZACIVSA-N 317.816 4.090 0 50 DIAA CC(=O)Oc1ccc2c(=O)c(-c3ccccc3C)c(C)oc2c1C 189935 JHZFQFGFYSOHPC-UHFFFAOYSA-N 322.360 4.311 0 50 DIAA biogenic Cc1ccc(OCC(=O)Nc2cccc3ccccc23)cc1C 303361 IVFNUNKSGFZPLO-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA O=C1CCCCCCCCCC[C@H]1S(=O)(=O)c1ccccc1 402231 OZGAIOPEJVJLQE-GOSISDBHSA-N 322.470 4.313 0 50 DIAA CSc1ccc(NC(=O)OCCOc2ccccc2)cc1 1741784 UQOXJFFLMNVKQN-UHFFFAOYSA-N 303.383 4.036 0 50 DIAA CC[C@H](Oc1ccccc1F)C(=O)Nc1c(C)cccc1C 8497017 PPELJUACEONSEL-HNNXBMFYSA-N 301.361 4.239 0 50 DIAA COc1ccccc1-c1cnn2c(-c3ccccc3)cc(C)nc12 8569778 AYHWNNGCJACQPL-UHFFFAOYSA-N 315.376 4.380 0 50 DIAA Cc1cccc(C)c1Oc1ncccc1CNC(=O)C1CCCC1 12301134 FWWXXFNIONGACS-UHFFFAOYSA-N 324.424 4.297 0 50 DIAA COc1cccc(NC(=O)N2CCC[C@H]2c2ccccc2C)c1 36620751 BYJIIJMUMJGRLB-SFHVURJKSA-N 310.397 4.373 0 50 DIAA Cc1ccsc1CN(C)Cc1c[nH]nc1-c1ccc(F)cc1 55310057 UISHKAUNSYKSSQ-UHFFFAOYSA-N 315.417 4.218 0 50 DIAA Brc1ccccc1OCCOCc1ccccc1 65337450 GCBUJRPCJIWYRF-UHFFFAOYSA-N 307.187 4.045 0 50 DIAA in-vitro c1ccc(-c2cnc3ccccc3c2)c(OCCn2ccnc2)c1 65394016 OSXJLWXLWCEBLD-UHFFFAOYSA-N 315.376 4.177 0 50 DIAA CC(=O)c1sc2nc(CC(C)C)cc(C(F)(F)F)c2c1N 67630144 AZTQPHLCIUFDFF-UHFFFAOYSA-N 316.348 4.298 0 50 DIAA COCC1(Cn2ccnc2-c2ccc(-c3ccccn3)cc2)CC1 77374900 VHOXHFANAOMZEQ-UHFFFAOYSA-N 319.408 4.039 0 50 DIAA CC(C)(C)OC(=O)N1CCC[C@H]1Cc1c[nH]c2cc(F)ccc12 142409063 RXWHAXJFYQCXLB-AWEZNQCLSA-N 318.392 4.249 0 50 DIAA CC(C)(C)c1csc(-c2cccc(NC(=O)C3CC3)c2)n1 170593534 SYXCVPVEOXVEBD-UHFFFAOYSA-N 300.427 4.456 0 50 DIAA Cc1ccc([C@@H]2CCCN2C(=O)Nc2sc(C)nc2C)o1 268112665 AZOPNBHOJNVACQ-LBPRGKRZSA-N 305.403 4.030 0 50 DIAA CCO[C@@H](c1nc(-c2ccc(Cl)cn2)no1)C1CCCC1 896956524 OLCABOGBCASQRF-CYBMUJFWSA-N 307.781 4.053 0 50 DIAA Cc1ccc(-c2ccc(C(=O)N(C)[C@@H]3CCCC[C@@H]3O)cc2)cc1 952973109 FSBFZABYDCARAL-UXHICEINSA-N 323.436 4.038 0 50 DIAA O=C(Nc1cccc(-c2ccc(Cl)cc2)c1)C1CCOCC1 952974605 OMVSOVVLZJGAFA-UHFFFAOYSA-N 315.800 4.372 0 50 DIAA Cc1cc(N(C)CC[C@@H]2CCCCO2)c2cc(F)ccc2n1 1506420013 QKSYHLDUFFIVCP-HNNXBMFYSA-N 302.393 4.078 0 50 DIAA Oc1ccc(-c2nc(C3CC4(CCOC4)C3)cs2)c(Cl)c1 2325807935 KQMPFRFMQQIJES-UHFFFAOYSA-N 321.829 4.453 0 50 DIAA C[C@H](NCCc1ccnc(Cl)c1)c1cnc2ccsc2c1 2325812347 PNHNWVOKHXTPJT-NSHDSACASA-N 317.845 4.238 0 50 DIAA CC(=O)c1ccc(OC(=O)COc2ccc3ccccc3c2)cc1 67094 NGCBDBICWDGZAE-UHFFFAOYSA-N 320.344 4.027 0 50 DIAA CCOc1ccc(NC(=O)c2ccccc2Br)cc1 238165 XYIHHRDKQFPNSE-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA CC(C)(C)Cc1ccc(S(=O)(=O)Cc2ccccc2)cc1 399868 FSBITSLVTNOELH-UHFFFAOYSA-N 302.439 4.249 0 50 DIAA CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 2015181 VLXSCTINYKDTKR-UHFFFAOYSA-N 324.855 4.361 0 50 DIAA in-vitro CCOc1cccc(OCCCOc2ccc(CC)cc2)c1 2986927 KZFDZZHKGDNNED-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1 4749713 KPNJHZKLMBNZQJ-UHFFFAOYSA-N 300.427 4.110 0 50 DIAA CCOc1ccc(Cl)cc1CNCCc1ccccc1F 19871759 AKAZBQOZBWSGPS-UHFFFAOYSA-N 307.796 4.210 0 50 DIAA COc1ccc(CNc2cccc(Cl)c2C)c(OC)c1OC 23282608 UPOVYDDHHLHSEG-UHFFFAOYSA-N 321.804 4.286 0 50 DIAA CCOc1c(CNCc2cccs2)cc(Cl)cc1OC 55568531 PMXWSWCZUXNODS-UHFFFAOYSA-N 311.834 4.099 0 50 DIAA c1ccc(-c2ncn(C[C@@H]3CCCCO3)c2-c2ccco2)cc1 65372483 HVGAJXBWIZBENZ-INIZCTEOSA-N 308.381 4.379 0 50 DIAA Cc1n[nH]c(C)c1[C@@H](C)N(C)Cc1ccc(-c2ccccn2)cc1 67589019 LNCGTHGIMSRNET-MRXNPFEDSA-N 320.440 4.282 0 50 DIAA CN(C(=O)NC[C@@H]1CCCO[C@H]1C(C)(C)C)C1CCCCCC1 170631346 GGLIQAFVDOZMCE-DOTOQJQBSA-N 324.509 4.192 0 50 DIAA COc1cc(C)c(-c2ccc(C(=O)N3CCCCCC3)cc2)cn1 534578569 HACQCBFAHQVIPC-UHFFFAOYSA-N 324.424 4.082 0 50 DIAA NC(=O)/C=C/c1ccccc1OCc1ccc(Cl)cc1Cl 1772491316 DZUHPTCEMFARBN-SOFGYWHQSA-N 322.191 4.071 0 50 DIAA Cc1cc2c(cnn2[C@@H]2CCCCO2)c(Br)c1C 1774020833 SIRHZXLFECIPLO-ZDUSSCGKSA-N 309.207 4.115 0 50 DIAA Cc1ccnc(NC(=O)C(c2ccccc2)c2ccccc2)c1 36599 JEIZWSMHTMPHOV-UHFFFAOYSA-N 302.377 4.161 0 50 DIAA Cc1cccc(C)c1NC(=O)[C@H](C)Oc1cccc(Cl)c1 442450 SBKVVGWHTLRCFR-ZDUSSCGKSA-N 303.789 4.363 0 50 DIAA CN(C)C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 443962 OVYCSDYYUJPJCC-UHFFFAOYSA-N 305.830 4.334 0 50 DIAA O=C(Nc1ccccc1)Nc1ccc(Br)cc1F 475235 URVNQAKFEJMNHO-UHFFFAOYSA-N 309.138 4.232 0 50 DIAA aggregator CCOCCCNc1nc(-c2ccccc2)nc2ccccc12 1912259 WPVKMNDUYSXNLN-UHFFFAOYSA-N 307.397 4.135 0 50 DIAA Cc1cccn2cc(-c3ccc(NC(=O)c4ccco4)cc3)nc12 4247954 DNRABVLNOSQHFL-UHFFFAOYSA-N 317.348 4.155 0 50 DIAA COc1cccc(OC)c1OCc1ccc(Br)cc1 6701063 GULVKCJNCPOLFY-UHFFFAOYSA-N 323.186 4.045 0 50 DIAA COc1ccc([C@H](C)NC(=O)Nc2ccc(Cl)cc2F)cc1 20551163 KNCMMYQZDLBEBR-JTQLQIEISA-N 322.767 4.370 0 50 DIAA Cn1ncc2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc21 20604877 OZNYEMAADUWBKE-UHFFFAOYSA-N 317.723 4.369 0 50 DIAA O=C(NCc1ccc(F)cc1)N1CCC[C@H]1c1cccc(F)c1 36620619 ZEUPVVRLQKYPEU-KRWDZBQOSA-N 316.351 4.012 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C)no2)c(Cl)c1 47326776 CRWJPKZICFFHAD-CQSZACIVSA-N 319.792 4.314 0 50 DIAA CC[C@@H](CO)N(Cc1ccsc1)Cc1nc(C(C)C)cs1 65420446 YUTKSEHIOVQLNU-AWEZNQCLSA-N 324.515 4.101 0 50 DIAA COc1cc(-c2ccc(-c3cnco3)cc2)cc(OC)c1OC 96180263 SUNWAVDVCFLRFY-UHFFFAOYSA-N 311.337 4.034 0 50 DIAA O=C(CCc1ccoc1)N[C@@H](c1ccc(Cl)cc1)C1CC1 177072979 SUZBSUTZKILMCE-QGZVFWFLSA-N 303.789 4.133 0 50 DIAA Fc1ccc(-c2ccc(-c3ccc(-c4ccn[nH]4)cc3)nn2)cc1 214951732 DBTZXKRCFGMIRD-UHFFFAOYSA-N 316.339 4.340 0 50 DIAA CN(CC(F)F)C(=O)c1ccccc1Sc1ccccc1 225414712 CYYNZVHZYFJINL-UHFFFAOYSA-N 307.365 4.175 0 50 DIAA CC[C@@H](C)N(Cc1ccsc1)C(=O)c1cc(Cl)cn1C 1506421992 MNTVILCETJPKQS-LLVKDONJSA-N 310.850 4.181 0 50 DIAA CC1CCC([C@](C)(O)CNCc2ccc3c(c2)CCCC3)CC1 2325841657 CCWLIKUNPHQOHS-VYHPPPRESA-N 315.501 4.232 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)c1ccccc1 176198 KEINQZGOECMNBB-CYBMUJFWSA-N 306.365 4.141 0 50 DIAA c1ccc(C[n+]2ccc(-c3nc4ccccc4s3)cc2)cc1 226212 ORONZDNPGWKLDX-UHFFFAOYSA-N 303.410 4.299 0 50 DIAA Cc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1Cl 452179 XNBORNLHZYBIMI-UHFFFAOYSA-N 319.763 4.389 0 50 DIAA O=C(NCCc1cccc(Cl)c1)c1cccc2ccccc12 475195 KXYVTOYVDWKHLD-UHFFFAOYSA-N 309.796 4.466 0 50 DIAA Cc1cc(OC(=O)C2CCCCC2)c2c(C)c(C)c(=O)oc2c1 859613 XPFSSUMCEUUERE-UHFFFAOYSA-N 314.381 4.204 0 50 DIAA CCOc1cccc(OCCCOc2ccccc2CC)c1 2984082 PDMFKMGBAHPSFE-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA Cc1cc2n(n1)[C@H](C(F)F)C[C@@H](C13CC4CC(CC(C4)C1)C3)N2 8549569 YXLPOIUTTBUQBU-VMJZLSGTSA-N 321.415 4.398 0 50 DIAA NCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 34574091 OBYNCDBAMUFKDA-UHFFFAOYSA-N 319.404 4.303 0 50 DIAA C[C@@H](NCc1ccccc1Oc1cccnc1)c1ccncc1 170074419 INOBNOGNTXWLAY-OAHLLOKOSA-N 305.381 4.120 0 50 DIAA CCC(CC)n1ncc(C(=O)Nc2c(O)cccc2Cl)c1C 408518697 VNZWSLBRPJQDJL-UHFFFAOYSA-N 321.808 4.164 0 50 DIAA Cc1cnc([C@H](C)NC(=O)c2cc3c(s2)CCCCCC3)o1 679352956 NCMJHYMHYOTPSM-LBPRGKRZSA-N 318.442 4.195 0 50 DIAA Oc1ccc(OC(F)(F)F)cc1-c1ccc(C(F)(F)F)cn1 1250450796 ONYCGDOCIGHMEB-UHFFFAOYSA-N 323.192 4.372 0 50 DIAA C[C@H]1CCCN(C2CCN(Cc3ccccc3Cl)CC2)C1 207765 HGTDJQUDDCDCRF-HNNXBMFYSA-N 306.881 4.036 0 50 DIAA CCOc1ccc(NC(=O)c2cccc(Br)c2)cc1 238959 MIRWGWMAXKTKBL-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA Cc1cc(C)cc(NC(=S)NCc2ccccc2Cl)c1 306821 PLJOMXAUKCGMPV-UHFFFAOYSA-N 304.846 4.443 0 50 DIAA Cc1cc(C)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 388869 ITULGWHUHDIZBY-UHFFFAOYSA-N 311.172 4.044 0 50 DIAA C[C@@H](Oc1cccc(Cl)c1)C(=O)NC1CCCCCCC1 473888 STQMMRWPCOGBIR-CYBMUJFWSA-N 309.837 4.336 0 50 DIAA CC(=O)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 3453994 XBLPTDFCUCMOHR-UHFFFAOYSA-N 307.271 4.160 0 50 DIAA Nc1ccc(Cl)cc1[C@](O)(c1ccccc1)C1CCCC1 4783461 QSCDWDKFJVHXEF-SFHVURJKSA-N 301.817 4.348 0 50 DIAA CCCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C 4842373 QDXVQZRHQCSKNP-UHFFFAOYSA-N 309.369 4.327 0 50 DIAA CC(=O)Nc1cccc(NC(=O)Nc2ccc(C(C)C)cc2)c1 6742442 HOGGKOCYBKBQAL-UHFFFAOYSA-N 311.385 4.412 0 50 DIAA COc1ccc(C)cc1NC(=O)c1ccc(N2CCCCC2)cc1 14398104 BGPLFQVHVZTCON-UHFFFAOYSA-N 324.424 4.246 0 50 DIAA COCCN(Cc1ccccc1F)Cc1ccnc2ccccc12 55414787 QVPIKNRGIOWCBT-UHFFFAOYSA-N 324.399 4.023 0 50 DIAA Cc1ccccc1OC[C@H]1CCCN(CCC(F)(F)F)C1 67655010 AFVICMCKOOMKEF-AWEZNQCLSA-N 301.352 4.038 0 50 DIAA Fc1ccc([C@H]2CCCN2Cc2cnc(-c3ccco3)nc2)cc1 72121928 XIGPZDLPKZETPC-QGZVFWFLSA-N 323.371 4.213 0 50 DIAA COC(=O)c1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1 97757147 KCWIIKQXHXVNKY-UHFFFAOYSA-N 314.234 4.178 0 50 DIAA C[C@@H]1CCCCN(C(=O)c2cc(Cl)cc3cccnc23)C1 184389059 NOXZIDRDDQYSFG-GFCCVEGCSA-N 302.805 4.150 0 50 DIAA C[C@@H]1CCC[C@H](O[C@H](C)C(=O)N2CCC[C@H]2C2CCCC2)C1 252516514 SZISVOIEURWTSH-LMSBXDPUSA-N 307.478 4.151 0 50 DIAA CC(C)c1ccoc1C(=O)NC[C@H]1CCC2(CCCCC2)O1 285171742 ZPULUFLEVVMLAK-CQSZACIVSA-N 305.418 4.015 0 50 DIAA CCc1c(-c2csc([C@H]3CCCCN3)n2)[nH]c(C)c1C(C)=O 630381773 WRCWGRKDKHUUPE-CYBMUJFWSA-N 317.458 4.026 0 50 DIAA CNC[C@@H]1CCCN(Cc2cccc3c2oc2ccccc23)C1 823954614 DVJOEFDIMSHAII-HNNXBMFYSA-N 308.425 4.017 0 50 DIAA Cc1cccc(N2CCC(NCc3ccc(Cl)o3)CC2)c1 952982644 ZJCJZGLKCSDZGG-UHFFFAOYSA-N 304.821 4.000 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(OC(C)C)cc2)cc1 439432 RURYZRXZCBELDH-UHFFFAOYSA-N 300.358 4.126 0 50 DIAA CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 465031 KYIGFPGCROBGQH-UHFFFAOYSA-N 316.788 4.187 0 50 DIAA COc1ccc(NC(=O)/C=C/c2ccccc2OC)cc1Cl 473080 TUKOHKFESROKET-JXMROGBWSA-N 317.772 4.009 0 50 DIAA CCCCn1c(SCC)nc2sc3c(c2c1=O)CCCC3 2180528 DLPMBQDVZRLSTC-UHFFFAOYSA-N 322.499 4.249 0 50 DIAA CCc1cc(C(=O)COc2ccc3ccccc3c2)c(O)cc1O 2390753 UWQBQHVPDQUHLW-UHFFFAOYSA-N 322.360 4.075 0 50 DIAA CCC[C@H](C)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2773735 HQPJVGJCWARKBZ-VHSXEESVSA-N 304.217 4.066 0 50 DIAA CCCCC(=O)Nc1ccc(NC(=O)c2ccccc2)c(C)c1 2988300 DCSPFECCYSUJJL-UHFFFAOYSA-N 310.397 4.376 0 50 DIAA CCCOc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1 3016927 WBXPVYQTHZVPDK-UHFFFAOYSA-N 321.323 4.329 0 50 DIAA CCOc1ccccc1OCCCCOc1ccccc1C=O 5654662 QKSNJJMBVJNSSG-UHFFFAOYSA-N 314.381 4.136 0 50 DIAA CC(C)C[C@H]1c2[nH]c3ccccc3c2CCN1Cc1ncc[nH]1 12437629 VMRLNWNZDXCPHV-KRWDZBQOSA-N 308.429 4.037 0 50 DIAA COc1ccc2ccccc2c1CNc1ccc2[nH]ncc2c1 16663176 HVOOBRBMAZDSRT-UHFFFAOYSA-N 303.365 4.337 0 50 DIAA c1ccc(-c2ncn(CCc3cccs3)c2[C@H]2CCOC2)cc1 65380353 RIJZGVSFNQKCCW-INIZCTEOSA-N 324.449 4.358 0 50 DIAA O=C1CCC=C(O)[C@H]1[C@@H]1c2ccccc2Oc2ccc(F)cc21 100671670 HYRDQLSRNDNBML-RTBURBONSA-N 310.324 4.484 0 50 DIAA CC(C)c1ncncc1C(=O)NC1CCC(c2ccccc2)CC1 332552710 QGGNWNLRUFVMMJ-UHFFFAOYSA-N 323.440 4.056 0 50 DIAA O=C(C[C@H]1CCCOC1)N(Cc1ccsc1)C1CCCCC1 426620010 JFVKPYSADFGSNB-OAHLLOKOSA-N 321.486 4.226 0 50 DIAA CC(C)(C)n1cc(C=C(Cl)c2nc3cc(F)ccc3o2)nn1 1857530750 NWZVZVCFFXQUJY-UHFFFAOYSA-N 320.755 4.050 0 50 DIAA Cc1ccc(CSc2cc(C)nc(-c3ccccn3)n2)cc1 1875288016 KMPOHPNJALWTNK-UHFFFAOYSA-N 307.422 4.448 0 50 DIAA COc1nsc(CNc2ccc3cncc(F)c3c2)c1Cl 2325854583 KZSJBYJZMPQXQS-UHFFFAOYSA-N 323.780 4.105 0 50 DIAA O=C(CCSc1nc2ccccc2s1)Nc1ccccc1 110191 ZTDBYTQKLFULCS-UHFFFAOYSA-N 314.435 4.417 0 50 DIAA CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O 113294 DAWSYIQAGQMLFS-SFHVURJKSA-N 324.376 4.313 0 50 DIAA biogenic,in-vitro CCOC(=O)c1sc(-c2cccc(C(F)(F)F)c2)nc1C 167835 PHSFBESZXIUREP-UHFFFAOYSA-N 315.316 4.314 0 50 DIAA Cc1ccc2nc(NC(=O)[C@H]3C[C@H]3c3ccccc3)sc2c1 181823 NESIPWZEOBVNIT-KBPBESRZSA-N 308.406 4.347 0 50 DIAA Cc1ccccc1NC(=O)c1c(N)sc2c1CC[C@@H](C)C2 191620 CTHCBCDUOPNUAP-SNVBAGLBSA-N 300.427 4.016 0 50 DIAA CCc1cc2c(=O)c(Oc3ccccc3)coc2cc1OC(C)=O 315031 BDEOUMFWGZNLDD-UHFFFAOYSA-N 324.332 4.073 0 50 DIAA Cc1nsc2sc(Br)c(Br)c12 337189 WPGRDLJXDUKQEC-UHFFFAOYSA-N 313.039 4.191 0 50 DIAA Cc1ccc(F)cc1NC(=O)COc1ccc2c(c1)CCCC2 1164072 GRSBGBXERKZDAX-UHFFFAOYSA-N 313.372 4.030 0 50 DIAA Cc1cc(-c2noc(COc3ccccc3)n2)c2ccccc2n1 1423716 KIYGGGSFXIEATK-UHFFFAOYSA-N 317.348 4.172 0 50 DIAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccco1 4840996 HTWSWLZICCHPCB-UHFFFAOYSA-N 319.320 4.044 0 50 DIAA CCC(=O)Nc1cccc(-c2nnc(-c3ccccc3C)o2)c1 4870087 PRNZUAFOTFMELG-UHFFFAOYSA-N 307.353 4.061 0 50 DIAA CCCOc1ccc(NCCC(=O)c2ccc(OC)cc2)cc1 12411344 AYSNPGKPYFAPGE-UHFFFAOYSA-N 313.397 4.169 0 50 DIAA O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1cccs1 16430563 HHGBHXTUAWQVIN-UHFFFAOYSA-N 304.390 4.130 0 50 DIAA CCCc1nnc(NC(=O)c2ccccc2SC(C)C)s1 16649458 QEVFCYUITIBRPP-UHFFFAOYSA-N 321.471 4.243 0 50 DIAA CC[C@H](C)Sc1ncc(-c2[nH]cnc2-c2ccccc2)cn1 65382221 XCPCGMRZINEAOX-LBPRGKRZSA-N 310.426 4.424 0 50 DIAA Fc1cccc(F)c1C1=NCC(=S)Nc2ccc(Cl)cc21 104101392 IYDNPWDCXBEKGG-UHFFFAOYSA-N 322.767 4.209 0 50 DIAA Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C1CC1 142841817 UAJWWWJGTHFEKY-UHFFFAOYSA-N 320.730 4.068 0 50 DIAA CCN(C(=O)CCc1ccc2[nH]ccc2c1)[C@@H](C)c1cccnc1 180828005 NAMXAPNOHZAJEN-HNNXBMFYSA-N 321.424 4.105 0 50 DIAA C[C@H](c1ccncn1)N(C)CC(c1ccccc1)c1ccccc1 215057769 VRQQISIYANVXLG-QGZVFWFLSA-N 317.436 4.302 0 50 DIAA Cc1nn(C(C)C)c(C)c1NC(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21 230095740 XLNCYVIHCQOVSB-DAXOMENPSA-N 318.465 4.266 0 50 DIAA Clc1cnc(N2CCCC[C@H]2c2nc3ccccc3o2)nc1 329209156 BYWNFWHSLLEDFF-ZDUSSCGKSA-N 314.776 4.003 0 50 DIAA CCCc1cc(-c2ccc(O)c(OC(F)(F)F)c2)nc(C)n1 1772703723 ZGKODLHQYLPJSB-UHFFFAOYSA-N 312.291 4.009 0 50 DIAA Cc1cc(N2CCC[C@H]3C[C@H]32)c2cc(OC(F)F)ccc2n1 1875328169 CGXJKEUTPNTRBI-XHDPSFHLSA-N 304.340 4.133 0 50 DIAA CC(C)(C)c1cccnc1C(=O)N1CC[C@H](c2ccccc2)C1 1875336477 GDJMSLAEBRYVBY-INIZCTEOSA-N 308.425 4.009 0 50 DIAA Fc1cc2cc[nH]c2c(F)c1-c1cnn([C@H]2CCCCO2)c1 1875338228 QEOXVVPEQNNDJI-CYBMUJFWSA-N 303.312 4.009 0 50 DIAA Cc1cc(OCC(=O)N[C@H]2CCCC[C@@H]2C)cc(C)c1Cl 141685 HLGHUBBOHLDEMI-NHYWBVRUSA-N 309.837 4.031 0 50 DIAA COc1ccc(OC)c(NC(=O)Nc2cccc(Cl)c2C)c1 399438 KDRGYOWOUMLUMX-UHFFFAOYSA-N 320.776 4.310 0 50 DIAA CC(C)Oc1ccccc1-c1cc(C(=O)O)c2ccccc2n1 442812 BDVQVUNFKGDLKC-UHFFFAOYSA-N 307.349 4.387 0 50 DIAA Cc1ccc(C(=O)COC(=O)c2ccc(Cl)c(Cl)c2)cc1 482339 GNVLBUXZZAJNPI-UHFFFAOYSA-N 323.175 4.342 0 50 DIAA O=C(Nc1nnc(C2CCCCC2)s1)c1c(F)cccc1F 1054762 OXKYOUCTBWTFAD-UHFFFAOYSA-N 323.368 4.116 0 50 DIAA CCOc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1 2521010 VFDWVKOTFLFOIO-UHFFFAOYSA-N 303.789 4.424 0 50 DIAA CCOc1ccc(-c2nc(Cl)nc(Cl)n2)c2ccccc12 3008640 NGCDHSYNLYVAQN-UHFFFAOYSA-N 320.179 4.397 0 50 DIAA Cc1cc(C)n([C@H](C)CC(=O)Nc2cc(Cl)ccc2C)n1 8714543 XYRIFEWCMGEDBD-CYBMUJFWSA-N 305.809 4.052 0 50 DIAA CCCCc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 14255282 ZLEAOIHIPDQVOE-UHFFFAOYSA-N 303.427 4.138 0 50 DIAA CCCn1ncnc1[C@@H](C)n1cnc(-c2ccccc2)c1C1CC1 65528456 OGDZHLDTEZOXIV-CQSZACIVSA-N 321.428 4.038 0 50 DIAA CC(C)n1c(CN(C)[C@@H](C)c2ccccn2)nc2ccccc21 67834250 FFQHOZPQWAGITN-HNNXBMFYSA-N 308.429 4.205 0 50 DIAA COCCC[C@H](C)C(=O)N(C)C1c2ccccc2-c2ccccc21 183149601 JKGCSEJAPIHXOT-HNNXBMFYSA-N 323.436 4.278 0 50 DIAA CC[Si](CC)(CC)CC[P@](=O)(O)[C@H](O)c1ccccc1 195816190 AYTZFYHOHRCMHL-HNNXBMFYSA-N 314.438 4.456 0 50 DIAA NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 239432968 XALTUCOIORLBHQ-BLMTYFJBSA-N 318.420 4.082 0 50 DIAA Cc1cnc([C@H](C)CNC(=O)N2CCC(C(C)(C)C)CC2)s1 241368052 MJSHLGUNGOAZCX-GFCCVEGCSA-N 323.506 4.023 0 50 DIAA O=C([C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCC[C@H]1c1ccc[nH]1 247938347 ORKUKNQXKFDPES-BZPMIXESSA-N 314.351 4.047 0 50 DIAA Cc1cc(Cl)c2ccccc2c1NC(=O)N1CCCOCC1 328593928 AVIKFBXBFUFZJX-UHFFFAOYSA-N 318.804 4.056 0 50 DIAA Cc1ccc2c(c1)cc(CN1CCC[C@H]1c1cccnc1)n2C 825206818 UWVPRILTRRNTQX-FQEVSTJZSA-N 305.425 4.219 0 50 DIAA Cc1cc(C)c2cc(CNC[C@H]3COc4ccccc43)[nH]c2c1 952845902 JFSOJDCRIYKUSE-HNNXBMFYSA-N 306.409 4.051 0 50 DIAA CCc1nc([C@H](C)N[C@@H](CCN(C)C)c2ccccc2)cs1 1875275230 GVMUBBONZUUSOO-HOCLYGCPSA-N 317.502 4.049 0 50 DIAA CC(C)(C)C[C@H](NC(=O)c1cccc2c1COC2)c1cccnc1 2100555604 YQXNSOUEYQVVGB-SFHVURJKSA-N 324.424 4.019 0 50 DIAA C[C@@]12CCC[C@@H](CN1C(=O)c1cncc3c(Cl)cccc13)C2 2325781626 PQSCEPRKHMQBJR-XIKOKIGWSA-N 314.816 4.293 0 50 DIAA CC(C)(Oc1ccc2ccccc2c1)C(=O)Nc1cncs1 2325854645 ODORABGQTMXEDX-UHFFFAOYSA-N 312.394 4.092 0 50 DIAA O=C(Nc1ccc(Br)cc1)c1ccc(Cl)cc1 395172 UXIPSAOJUBTGRM-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C1=CC[C@@H]2OC(C)=O 1070213 SQVFNNNOBSYIMJ-SFTDATJTSA-N 324.420 4.457 0 50 DIAA Brc1ccc(OCCCCNC2CCCC2)cc1 2845051 UBQLDRIJABXBDK-UHFFFAOYSA-N 312.251 4.140 0 50 DIAA Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1 4342859 BXAPVIJCWBXDDM-UHFFFAOYSA-N 303.287 4.140 0 50 DIAA O=C(OCCSc1nc2ccccc2s1)c1ccccc1 6529182 LHSLHJAGUROIRU-UHFFFAOYSA-N 315.419 4.245 0 50 DIAA CC(=O)c1cc(-c2cccc(-c3ccn(CCF)n3)c2)cs1 20999679 XVUGZGLXOQKKNP-UHFFFAOYSA-N 314.385 4.451 0 50 DIAA COc1cccc(NC(=O)N2CCC[C@H]2c2ccc(C)cc2)c1 36620852 VHAZOAMCJYBZFR-SFHVURJKSA-N 310.397 4.373 0 50 DIAA CC[C@@H](C)N(Cc1cccnc1)Cc1ccc(O)c(Cl)c1 55089004 DKAQSKJVLSUHGQ-CYBMUJFWSA-N 304.821 4.241 0 50 DIAA FC(F)(F)c1ccccc1-c1nccn1Cc1cccnc1 67473271 ZMGYCYXEHLKNLZ-UHFFFAOYSA-N 303.287 4.012 0 50 DIAA Cc1cccc([C@](C)(O)[C@@H](c2ccccc2)c2ccccn2)c1 71767182 RXYOTUWUHOVUOS-SFTDATJTSA-N 303.405 4.430 0 50 DIAA Fc1ccc([C@@H]2CCCN2Cc2cnc(-c3ccco3)nc2)cc1 72121929 XIGPZDLPKZETPC-KRWDZBQOSA-N 323.371 4.213 0 50 DIAA C[C@@H](Nc1ccc2c(c1)CCCC(=O)N2)c1nc2ccccc2o1 182441807 IDYBPWJLCIVFRO-GFCCVEGCSA-N 321.380 4.276 0 50 DIAA CC(C)(C)c1ccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)s1 262379793 YPKWTUGOWRUVQJ-SNPRPXQTSA-N 321.486 4.263 0 50 DIAA CCC[C@H]1C=CCN1C(=O)Nc1ccccc1OC(F)(F)F 299779798 PNZDHZYIWPBXKQ-NSHDSACASA-N 314.307 4.158 0 50 DIAA C[C@H](c1ccc(-c2ccc(C(N)=O)s2)cc1)N1CCCCC1 426722688 SYJRANQKYBUFBE-CYBMUJFWSA-N 314.454 4.061 0 50 DIAA Cc1ccnc(NC(=O)c2ccc(C3CC3)nc2C)c1C1CC1 622925662 MALXWIREMPCEBS-UHFFFAOYSA-N 307.397 4.101 0 50 DIAA CN(C)[C@@H]1CCCN(C(=O)C2(C3CCCCC3)CCCCC2)C1 1628064387 PWYOJRNRFHISGG-GOSISDBHSA-N 320.521 4.070 0 50 DIAA O=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2)cc1 121422 MXHDSBYJGVZESK-UHFFFAOYSA-N 316.360 4.191 0 50 DIAA CCOC(=O)c1c(NC(C)=O)sc(Cl)c1-c1ccccc1 124556 QEVKGDQYLWUNDZ-UHFFFAOYSA-N 323.801 4.204 0 50 DIAA C[C@H]1CCCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 216276 KQJYYDZPYZELJD-INIZCTEOSA-N 324.424 4.292 0 50 DIAA Cc1ccc([C@H](C)NC(=O)c2ccc(Br)s2)cc1 2763841 SCCUXWYXCCESCO-JTQLQIEISA-N 324.243 4.310 0 50 DIAA C[C@@H](NCc1ccc(Cl)cc1Cl)[C@@H](O)c1ccccc1 19872192 JHYSENDMFUMZPU-BDJLRTHQSA-N 310.224 4.205 0 50 DIAA Cc1ccccc1N1CCN(Cc2ccc3ccccc3c2)CC1 55543108 FQRVEOIOIKNUHF-UHFFFAOYSA-N 316.448 4.470 0 50 DIAA CCC[C@](C)(CC)C(=O)N[C@@H]1CCCOc2cc(F)ccc21 241693850 QIFZLKDRBGMGOU-QAPCUYQASA-N 307.409 4.372 0 50 DIAA CC[C@@H](NC(=O)CCCc1ccc(F)cc1)c1cccc(C)n1 299781493 DSBJPBNPPSSXNS-QGZVFWFLSA-N 314.404 4.119 0 50 DIAA CC(C)c1ccc(Nc2cc(C(F)(F)F)nc3ncnn23)cc1 301104041 QEGXMDIYJRVHGA-UHFFFAOYSA-N 321.306 4.010 0 50 DIAA Cc1ccc(-c2cc(C(=O)N3CC(F)C3)c3ccccc3n2)cc1 753074004 MIGJKJZYBIPOMJ-UHFFFAOYSA-N 320.367 4.004 0 50 DIAA CCc1oc2ccc(Nc3ncc(C)c(N(C)C)n3)cc2c1C 2100545680 YERLUUXQVNVBAD-UHFFFAOYSA-N 310.401 4.212 0 50 DIAA CCN1c2cc(N)ccc2-c2ccc(N)cc2[C@H]1c1ccccc1 57304 XYJODUBPWNZLML-OAQYLSRUSA-N 315.420 4.447 0 50 DIAA biogenic,in-vitro CCc1ccccc1NC(=O)c1ccccc1Br 240152 ZKDYZGYSUGVKNR-UHFFFAOYSA-N 304.187 4.264 0 50 DIAA COc1ccc(CNc2ccc(Br)cc2)cc1OC 242120 ZGHWGISWKFMGEX-UHFFFAOYSA-N 322.202 4.078 0 50 DIAA O=C(c1ccc(Cl)cc1)[C@H]1CCCN(Cc2ccccc2)C1 15064665 JFUFQQLHWQVMNQ-KRWDZBQOSA-N 313.828 4.435 0 50 DIAA CCn1ccnc1Cn1ccc(-c2cccc(-c3ccoc3)c2)n1 19219222 RSZGBFUENVNJAD-UHFFFAOYSA-N 318.380 4.075 0 50 DIAA CCc1nc(C)c(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)o1 77487880 WXIZKBFQMNEDNM-HNNXBMFYSA-N 316.376 4.052 0 50 DIAA COc1ccc2c(C)c(C(=O)N3CCC4(CCCC4)C3)oc2c1 97505322 IFWBXTIBUIOXKX-UHFFFAOYSA-N 313.397 4.156 0 50 DIAA O=C(c1cc(F)ccc1F)N1CC2(CCC2)[C@@H]1c1ccccc1 352944459 XXEOQMYFNFJYMV-KRWDZBQOSA-N 313.347 4.332 0 50 DIAA Cc1cccc(CN(C(=O)c2cncs2)C2CCCCC2)c1 952962852 HMGLIAWVCFMPPU-UHFFFAOYSA-N 314.454 4.427 0 50 DIAA CC1(C)C[C@@]1(CN[C@@H](CCCN)c1ccccc1)c1ccccc1 1875344612 MUSSEACIFVNJEM-RBBKRZOGSA-N 322.496 4.424 0 50 DIAA Cc1ccccc1[C@@H](OC(=O)CCOC(C)C)c1ccccc1 2325712320 ISRFUGUWDQZPSC-FQEVSTJZSA-N 312.409 4.443 0 50 DIAA CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(C=O)ccc1O2 225512 VTYYJHDETHHNEN-HXUWFJFHSA-N 305.377 4.029 0 50 DIAA Cc1ccc(NC(=O)NC2CCCCC2)c(Br)c1 369819 HVXUVLFUNZOIOI-UHFFFAOYSA-N 311.223 4.212 0 50 DIAA O=C(Nc1cccc(CCc2ccccn2)c1)NC1CCCCC1 381811 NORLBJYITANBEZ-UHFFFAOYSA-N 323.440 4.321 0 50 DIAA COc1cc(C)ccc1OCCCOc1cc(C)ccc1C 2983822 RBVFWMIXRRQQTM-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA CCc1c(-c2nnc(S)n2-c2cccc(C)c2)csc1C 6533565 GUHSDKXAFYYLEJ-UHFFFAOYSA-N 315.467 4.464 0 50 DIAA CC[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 13330129 FELFCXNYILITQS-INIZCTEOSA-N 323.845 4.078 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1c[nH]c2ccccc12 19790776 GOZYZADHGZSNTN-UHFFFAOYSA-N 317.348 4.384 0 50 DIAA CC1=CC[C@@H]2CN(C(=O)c3ccc(N4CCCCC4)cc3)C[C@@H]2C1 223719500 ACGIWNSVNARDFX-MOPGFXCFSA-N 324.468 4.105 0 50 DIAA CC(C)(C)c1ncn(Cc2csc(C3CCCCC3)n2)n1 253427276 DVXNTCOYMXRSIP-UHFFFAOYSA-N 304.463 4.128 0 50 DIAA CCSc1ccc(-c2nn(-c3ccccc3)cc2CN)cc1 606422463 MHWOBLHPFWIKIL-UHFFFAOYSA-N 309.438 4.110 0 50 DIAA Cc1ccc2nc([C@H]3CCCN([C@H](C)c4ncc(C)o4)C3)[nH]c2c1 678721460 HICULKUAZWPVBP-CABCVRRESA-N 324.428 4.108 0 50 DIAA CCN(CC)c1ccc(NC(=O)c2ccccc2OC)cc1C 312353 RCHPEXIXBUISNU-UHFFFAOYSA-N 312.413 4.102 0 50 DIAA Cc1cc(OCC(=O)N2CCCCC2)c(C(C)C)cc1Cl 368735 ZJQOVCVFOPLDFX-UHFFFAOYSA-N 309.837 4.163 0 50 DIAA Clc1ccc(NC2CCN(Cc3ccccc3)CC2)cc1 431669 PBIFXKDAVNPOMV-UHFFFAOYSA-N 300.833 4.417 0 50 DIAA CCCOc1cccc(C(=O)Nc2cccc3ncccc23)c1 2181889 FVUGJOLNKCTPCS-UHFFFAOYSA-N 306.365 4.276 0 50 DIAA CCc1nc2ccc(Oc3ccc4nc(CC)[nH]c4c3)cc2[nH]1 3909158 QURLYJDPMOUIJS-UHFFFAOYSA-N 306.369 4.356 0 50 DIAA CCOc1c(Cl)cc(CNCc2cccnc2)cc1Cl 10315530 FUFYXUXETRUXRB-UHFFFAOYSA-N 311.212 4.077 0 50 DIAA c1c(C2CCCC2)nnn1C1CCN(C2CCCCCC2)CC1 48428361 ODQZKOSDLCBWSP-UHFFFAOYSA-N 316.493 4.295 0 50 DIAA Nc1cc(Cl)c(Br)cc1OCc1ccccc1 95217818 TWWVPGMOMPSJSI-UHFFFAOYSA-N 312.594 4.264 0 50 DIAA Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1cccc2ccccc12 135416998 BMZUBNHHLRGOQH-GOSISDBHSA-N 319.408 4.157 0 50 DIAA O[C@@]12O[C@@]34CCCC[C@H]3C[C@@]13CCC[C@H]2C[C@@H]1CCCC[C@@]13O4 239306164 GMYSGDXPXKUMOX-JPPDAWHYSA-N 318.457 4.131 0 50 DIAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccccc1C(F)(F)F 245225083 MFSJUFSYVADZBZ-YCSFKOBZSA-N 323.358 4.260 0 50 DIAA O=C(Nc1n[nH]c2cc(F)ccc12)c1occc1-c1ccccc1 476803691 ZOLGSCABFHWJGI-UHFFFAOYSA-N 321.311 4.214 0 50 DIAA CNC(=O)c1cc(-c2ccc(OC(C)C)cc2)ccc1Cl 1506419844 YSEQGNDDTUQLKY-UHFFFAOYSA-N 303.789 4.154 0 50 DIAA C[C@@H](OC(=O)c1cn(C)c2c(Cl)cccc12)c1ccncc1 1875308046 QSUZWDRALGDCJY-LLVKDONJSA-N 314.772 4.145 0 50 DIAA COc1ccc2ccc(N[C@@H](C)CCc3cccnc3)cc2n1 2325855812 PSFMDYZVGJHPPP-AWEZNQCLSA-N 307.397 4.072 0 50 DIAA CCOc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1 318214 KVJPVXANYPKHKD-UHFFFAOYSA-N 322.364 4.301 0 50 DIAA Cc1ccc(NC(=O)COc2c(C)cc(C)cc2Cl)cc1 373662 IOGOCRUEMVEYDF-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CC[C@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 815138 DKDNZLYMQDZZMO-QMMMGPOBSA-N 313.184 4.177 0 50 DIAA Cc1ccc(C)c([C@H](C)NC(=O)[C@@]2(C)CC2(Cl)Cl)c1 2091134 UNELUNYSIQBTMF-SMDDNHRTSA-N 300.229 4.065 0 50 DIAA O=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)on1 43573885 UPFLMJBXADQZST-UHFFFAOYSA-N 315.712 4.486 0 50 DIAA COC(=O)c1cc(-c2ccccc2OC(F)(F)F)ccc1F 97757033 AWDOWCJGVLLHDI-UHFFFAOYSA-N 314.234 4.178 0 50 DIAA Cc1cccc(Cl)c1NC(=O)NCCCc1c(C)noc1C 132353042 IEVBUSIRSYIKOR-UHFFFAOYSA-N 321.808 4.008 0 50 DIAA C[C@H](Nc1cccc(C[S@](C)=O)c1)c1ccc(F)cc1F 170592781 AMWIJYVHPIIGFY-MQJDWESPSA-N 309.381 4.016 0 50 DIAA CC[C@H](NC(=O)CCCc1ccc(F)cc1)c1cccc(C)n1 299781472 DSBJPBNPPSSXNS-KRWDZBQOSA-N 314.404 4.119 0 50 DIAA Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1coc2ccccc12 373620360 ZGEPLSYMAKILPL-UHFFFAOYSA-N 317.348 4.384 0 50 DIAA CCC(CC)CN1[C@H](C(=O)O)CC[C@H]1c1ccc(Cl)cc1 1875283060 DCXARUJKFCTKOX-HOTGVXAUSA-N 309.837 4.366 0 50 DIAA C[C@H](CN1CCCCC1)OC(=O)c1ccc(Cl)cc1Cl 316900 VOXVNRCZYRFDLV-LLVKDONJSA-N 316.228 4.025 0 50 DIAA Cc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)Nc3ncnn32)cc1 406786 ODWSPKDUUDFACC-IRXDYDNUSA-N 324.815 4.386 0 50 DIAA COc1nc(-c2ccc(Br)cc2)nc2ccccc12 435041 MSWSGUGSMBFAIC-UHFFFAOYSA-N 315.170 4.068 0 50 DIAA Cc1ccc(NC(=O)C2CCCC2)c(NC(=O)C2CCCC2)c1 461540 DPCXOWIVIXEVEU-UHFFFAOYSA-N 314.429 4.252 0 50 DIAA Cc1cccc(C)c1OCC(=O)Nc1ccccc1C(F)(F)F 1010617 KKLFDIPUONJINZ-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA CCCCN(CCCC)C(=O)Nc1cc(OC)ccc1OC 2172096 UZIXGQAIJHLUNF-UHFFFAOYSA-N 308.422 4.138 0 50 DIAA CCCN(CCC)C[C@@H](O)Cn1c2ccccc2c2ccccc21 2274347 HFEQTENZBXONEC-QGZVFWFLSA-N 324.468 4.277 0 50 DIAA Cc1ccc(-c2cc(C(F)F)nc(N3CCCCC3)n2)cc1 2460218 OICFDEQJIMYSII-UHFFFAOYSA-N 303.356 4.380 0 50 DIAA Cc1cc(NC(=O)CSCc2cccc3ccccc23)no1 4831878 INJRYQVMHFVNCF-UHFFFAOYSA-N 312.394 4.008 0 50 DIAA O=C(c1ccco1)N1CCC[C@H](CCc2ccc(F)cc2F)C1 12197690 GUNATLWNHVSIDI-CYBMUJFWSA-N 319.351 4.043 0 50 DIAA COc1cc(F)c(NC(=O)c2c(F)cccc2Cl)cc1F 124578067 QJUNCHSQMLNZDF-UHFFFAOYSA-N 315.678 4.018 0 50 DIAA CC(C)c1ncc(C(=O)N[C@@H]2CCCc3sccc32)s1 160007908 XXQMFBIPDUAWML-LLVKDONJSA-N 306.456 4.135 0 50 DIAA O=c1c2ccsc2ccn1Cc1csc(C2CCCC2)n1 182937793 ICPYOPYDFSPBHA-UHFFFAOYSA-N 316.451 4.225 0 50 DIAA C[C@@H]1CC[C@@H](C)N(C(=O)N[C@H](C)c2nc(C(C)(C)C)cs2)C1 225395410 QNRVGNUFCRYPJL-JHJVBQTASA-N 323.506 4.332 0 50 DIAA CC(=O)Nc1ccc(C)c(NC(=O)N2C[C@H](C)c3ccccc32)c1 360832892 GCWRNLRWVNYNIZ-ZDUSSCGKSA-N 323.396 4.109 0 50 DIAA CC(C)CC1(C)CCN(C(=O)N[C@@H](C)c2nccs2)CC1 413644273 STJFOLARCCTVOV-ZDUSSCGKSA-N 309.479 4.062 0 50 DIAA COc1ccc(Nc2ncnc3sc(C)cc23)cc1Cl 224062 OXIPDDCZZFKGAD-UHFFFAOYSA-N 305.790 4.405 0 50 DIAA O=S(=O)(NCCC1=CCCCC1)c1ccc2ccccc2c1 364240 BXDPZDWAEVXOOW-UHFFFAOYSA-N 315.438 4.009 0 50 DIAA O=C(Nc1ccccc1N1CCCC1)c1ccc(Cl)cc1 462913 YTVYYRPMZRVXPN-UHFFFAOYSA-N 300.789 4.193 0 50 DIAA C[C@]12CCN(C(=S)Nc3ccccc3)[C@@]1(C)Nc1ccccc12 1424572 MFHJFBQUTBJMTR-RTBURBONSA-N 323.465 4.189 0 50 DIAA CCOc1ccc(OCCCOc2ccc(CC)cc2)cc1 2985766 LCKNWBQJAYFTNO-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA COc1cccc(NC(=O)N[C@@H](C)c2ccc(Cl)s2)c1 13744581 ZKVXJOGFGIMNIM-VIFPVBQESA-N 310.806 4.293 0 50 DIAA CCOc1cc(CNCCc2ccc(Cl)cc2)ccc1OC 19532157 XQXZSNPUDSIDNW-UHFFFAOYSA-N 319.832 4.080 0 50 DIAA Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccc3c(c2)OCO3)cc1 35476497 ILYHAPUQDBEZTA-INIZCTEOSA-N 324.380 4.093 0 50 DIAA C[C@@]1(Cn2ccnc2-c2ccccc2-c2ccco2)CCCO1 82137749 PWXUJWWNWIKJSW-IBGZPJMESA-N 308.381 4.379 0 50 DIAA CCO[C@H]1C[C@@H](N(C)C(=O)CC2=CCCCC2)C12CCCC2 170636789 LKIJCCAINFLVIQ-SJORKVTESA-N 305.462 4.073 0 50 DIAA NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 226332527 OQUKHXZXWHCETJ-FPYGCLRLSA-N 322.191 4.071 0 50 DIAA COC(=O)c1ccccc1Nc1cc(C)ccc1Br 261507429 IMAAEIXZAMESIJ-UHFFFAOYSA-N 320.186 4.288 0 50 DIAA Cc1cc(-c2ncccc2NC(=O)NC2CC(F)(F)C2)cs1 277092930 OBDVNPQYCNSESV-UHFFFAOYSA-N 323.368 4.038 0 50 DIAA CC(C)c1nn(C)cc1-c1noc(CC(C)(C)c2ccccc2)n1 426241126 SRSUBCYTKXIZDI-UHFFFAOYSA-N 324.428 4.114 0 50 DIAA Cc1cc(SCc2ccccc2C)nc(-c2ccccn2)n1 597895957 ZHVJZKBFCDBCHJ-UHFFFAOYSA-N 307.422 4.448 0 50 DIAA Cc1cnc(N[C@H](C)c2ccccc2C(F)(F)F)nc1N(C)C 1529174615 WCPGSZBVMFUPTD-LLVKDONJSA-N 324.350 4.043 0 50 DIAA CCN(Cc1ccc2cccc(Cl)c2n1)[C@H]1CCCC[C@@H]1O 1565508633 PHAGXSUPINBKQC-IRXDYDNUSA-N 318.848 4.014 0 50 DIAA CC(C)Cc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1 248948 CBFVIRWDFSHMLW-UHFFFAOYSA-N 321.486 4.054 0 50 DIAA C[C@H](CNC1CCN(Cc2ccccc2)CC1)c1ccccc1 1229350 GBUUCRUNSONKDL-GOSISDBHSA-N 308.469 4.044 0 50 DIAA CCn1c2ccccc2c2cc(NC(=O)c3cccnc3)ccc21 2466359 WIXVSEHUYXEISG-UHFFFAOYSA-N 315.376 4.462 0 50 DIAA C[C@H](SCc1ccccc1)C(=O)NCCC1=CCCCC1 2815528 OPCVPMJUHYIFCZ-HNNXBMFYSA-N 303.471 4.315 0 50 DIAA COc1c(C)cccc1C(=O)Nc1cccc2nc(C)ccc12 4511900 SIVNNKJJLIIDBY-UHFFFAOYSA-N 306.365 4.113 0 50 DIAA COc1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c(C)c1 13326892 CKQUAVDWZCCSQX-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA CC(=O)c1ccc(NC(=S)Nc2cc(Cl)ccc2O)cc1 17055553 DKWQSUSGGPYBQQ-UHFFFAOYSA-N 320.801 4.057 0 50 DIAA O=C(CCCc1cccs1)Nc1ccnn1C1CCCC1 60953789 PJDSWJSOONJOAG-UHFFFAOYSA-N 303.431 4.021 0 50 DIAA O=C(Nc1ccccc1Cl)N1CCC(C(F)(F)F)CC1 174184370 HGYFQSWJUHBLKB-UHFFFAOYSA-N 306.715 4.146 0 50 DIAA Cc1cc([C@H]2CCCCN2Cc2cc(-c3ccccc3)no2)no1 215197147 YBPCYGRGMIQUDE-LJQANCHMSA-N 323.396 4.365 0 50 DIAA CCOC1(c2nc(-c3ccc4ncccc4c3)no2)CCCC1 289101827 KOAFMBQCGYTREU-UHFFFAOYSA-N 309.369 4.091 0 50 DIAA Cc1coc(C)c1C(=O)N[C@H]1CCCOc2c(Cl)cccc21 670817729 ITDJYCOTXMLBPW-AWEZNQCLSA-N 319.788 4.194 0 50 DIAA C[C@H](c1cccc(F)c1)c1noc([C@H]2Cc3ccccc3CO2)n1 897070036 RTPUWQZEXZQWIY-SJKOYZFVSA-N 324.355 4.175 0 50 DIAA COCC1(Cn2ccnc2-c2ccc3cccnc3c2)CCCC1 1857705755 UIZWJRUNNYHRQA-UHFFFAOYSA-N 321.424 4.305 0 50 DIAA C[C@H](CC(=O)Nc1nnc(CC(C)(C)C)s1)c1ccccc1 249765 COFXMGDWPPGAEH-GFCCVEGCSA-N 317.458 4.259 0 50 DIAA Cc1c(C)c2ccc(OCc3ccccc3F)c(C)c2oc1=O 408779 OPURNQRJOKKPHL-UHFFFAOYSA-N 312.340 4.436 0 50 DIAA Fc1ccc(Br)cc1SCCc1ccccn1 439489 PYTPZTOLISQIQJ-UHFFFAOYSA-N 312.207 4.318 0 50 DIAA CCn1c(SCc2ccccc2)nnc1-c1ccccc1F 615105 YOSNPZTVXMMRRB-UHFFFAOYSA-N 313.401 4.396 0 50 DIAA COc1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1 1062286 HUCVGGUGYKTHBA-UHFFFAOYSA-N 311.312 4.347 0 50 DIAA COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1 2761309 LIMDIQGRNCZGCH-UHFFFAOYSA-N 313.382 4.257 0 50 DIAA CCCCCOc1ccc(C2=NN(c3ccccc3)C(=O)C2)cc1 4774883 BSJIUDURPZNWSZ-UHFFFAOYSA-N 322.408 4.397 0 50 DIAA FC1(F)[C@](F)(Cl)[C@](F)(Cl)[C@](F)(Cl)[C@@]1(F)Cl 63148482 SQOAFOCEKCANLU-YCAKELIYSA-N 315.855 4.254 0 50 DIAA in-vitro Cc1ccc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)nc1C 71745859 HFTREHDEMKGQDR-GOSISDBHSA-N 310.441 4.146 0 50 DIAA COc1cccnc1-c1ccccc1C(=O)N(C(C)C)C(C)C 96165049 PWYZCNVYEDCETI-UHFFFAOYSA-N 312.413 4.016 0 50 DIAA O=C(Nc1nc2ccccc2n1-c1ccccc1)c1ccccc1 148975241 UWTCJYWLFBSJOO-UHFFFAOYSA-N 313.360 4.278 0 50 DIAA Cc1cccc([C@@H]2CCCN2c2nc(-c3ccccc3)ns2)n1 150929875 RFGUFVZHXWRGFM-INIZCTEOSA-N 322.437 4.250 0 50 DIAA Cc1c(-c2cccc([C@@H](C)N3CCCC3)c2)cnn1C(F)F 426728124 BHVWYAQQQMXLIG-GFCCVEGCSA-N 305.372 4.410 0 50 DIAA O=C(CCc1cccc(O)c1)N(C/C=C/c1ccccc1)C1CC1 1506397456 RTVMGMRUQYPRND-WEVVVXLNSA-N 321.420 4.029 0 50 DIAA Cc1ccc(CN2CC[C@H](c3cn(C)c4ccccc34)C2)cc1 2325874221 FABZTLSNDBZMAZ-SFHVURJKSA-N 304.437 4.476 0 50 DIAA CCc1cc2c(=O)c(Oc3ccccc3F)coc2cc1OC 396044 IJLYDOGXMDUYAE-UHFFFAOYSA-N 314.312 4.295 0 50 DIAA Cc1cc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)cc1C 401762 MLAXIXCOTZHDRD-UHFFFAOYSA-N 309.818 4.066 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)N1CCc2ccccc21 2854988 SYRIEANNDBNFKK-UHFFFAOYSA-N 306.287 4.300 0 50 DIAA COc1ccc(Cl)cc1-c1nc2ccc(Cl)cc2c(=O)o1 2886575 DAAGVOJXZNFBSV-UHFFFAOYSA-N 322.147 4.170 0 50 DIAA O=C1c2c(-c3ccc(Cl)cc3)csc2N[C@@H]2CCCN12 8739030 CYPRSFVFWJZXMV-LBPRGKRZSA-N 304.802 4.056 0 50 DIAA Cc1ccc(CN2CCC(C(=O)Nc3ccc(C)cc3)CC2)cc1 9063091 NUCHEOGWAHVQKI-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA CCCCc1cc(Br)c(N)c(Br)c1 36532765 HVEXPCBRDISAGF-UHFFFAOYSA-N 307.029 4.136 0 50 DIAA CCOc1cc(NCc2ccccc2)c(N)cc1Br 95217913 HXVWCESRTFCFRZ-UHFFFAOYSA-N 321.218 4.042 0 50 DIAA in-vitro Cc1ccc(NC(=O)NCc2cccc(C(F)(F)F)c2)c(C)n1 152201710 HAIFDKMURHHSFW-UHFFFAOYSA-N 323.318 4.039 0 50 DIAA C[C@H]1CC[C@@H](C)N1C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 241965696 UVAUKVWTZQXGJM-JULQROHOSA-N 312.240 4.496 0 50 DIAA Cc1cnc([C@@H](C)NCCn2ccc3cc(Cl)ccc32)s1 253418882 CBRYUDRGUZEWIM-GFCCVEGCSA-N 319.861 4.410 0 50 DIAA CC(C)(O)Cn1cc(-c2ccc(-c3ccccc3F)cc2)cn1 1240201167 VHPRYSDDEANAAR-UHFFFAOYSA-N 310.372 4.127 0 50 DIAA CC(C)c1nnc(-c2csc(Cc3ccccc3F)n2)o1 1322652800 VJYCBKYNRNJSNI-UHFFFAOYSA-N 303.362 4.046 0 50 DIAA Cc1cccc(-c2nccn2Cc2ccc(CN(C)C)cc2)c1C 1857677412 ANUKKJVHIVMBRA-UHFFFAOYSA-N 319.452 4.277 0 50 DIAA CCC1(CC)C(=O)Nc2ccc(-c3c[nH]nc3C(F)(F)F)cc21 2325869148 AJKBKDILJUJZOZ-UHFFFAOYSA-N 323.318 4.105 0 50 DIAA O=C(NCc1ccccc1F)C(c1ccccc1)c1ccccc1 36051 MQAPKBSZUYOCBM-UHFFFAOYSA-N 319.379 4.274 0 50 DIAA O=c1oc(-c2ccccc2Cl)nc2sc3c(c12)CCC3 127236 NQQHAYQNGIKJGS-UHFFFAOYSA-N 303.770 4.059 0 50 DIAA CC[C@@H](C(=O)Nc1nnc(CC(C)(C)C)s1)c1ccccc1 380303 RTIYNXAARRLWIN-CYBMUJFWSA-N 317.458 4.259 0 50 DIAA CCOc1ccccc1NC(=O)COc1ccc2ccccc2c1 383577 YXSLWULCWWYBLP-UHFFFAOYSA-N 321.376 4.256 0 50 DIAA Cc1cc(C)nc(SCCOc2ccc(Cl)c(C)c2)n1 2503977 LVDUPDGNYSKLPJ-UHFFFAOYSA-N 308.834 4.226 0 50 DIAA Cc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3F)no2)cc1 2797598 RDFURRJSVAFJKK-UHFFFAOYSA-N 314.291 4.181 0 50 DIAA CCC(=O)c1ccc(OCCCCn2cnc3ccccc32)cc1 2868270 NBHOCICQNBPBAH-UHFFFAOYSA-N 322.408 4.488 0 50 DIAA COc1ccc(-c2nc3ncccn3c2Nc2ccccc2)cc1 4734202 MGDJFAXNHVVFPQ-UHFFFAOYSA-N 316.364 4.149 0 50 DIAA c1ccc2[nH]c(CCCCCc3nc4ccccc4[nH]3)nc2c1 13281901 AIYITAYBHIJRJY-UHFFFAOYSA-N 304.397 4.395 0 50 DIAA Cc1ccc([C@@H](CC(=O)NC(C)(C)C)c2ccccc2)c(O)c1 16849219 WUVFNYBAWPWOOG-KRWDZBQOSA-N 311.425 4.137 0 50 DIAA CNc1cc(C)nc2c(-c3ccc(C)cc3)c(C(F)(F)F)nn12 21799403 PSNONBNYLMSSFF-UHFFFAOYSA-N 320.318 4.074 0 50 DIAA CC1=CC[C@@H]2CN(C(=O)c3sc(C(C)C)nc3C)C[C@@H]2C1 71707830 ZXJLRAZACCJHSP-KGLIPLIRSA-N 304.459 4.003 0 50 DIAA C[C@@H](c1ccccc1-n1cccn1)n1ccnc1-c1ccsc1 72149841 GMHAQCAUOOYDLK-AWEZNQCLSA-N 320.421 4.407 0 50 DIAA CN(Cc1cccc2ccccc12)[C@H]1CCCc2c1cnn2C 135578524 BRBMNONGSNMUHP-IBGZPJMESA-N 305.425 4.083 0 50 DIAA CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2[C@@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 253591603 FDWIVGHPYKMNRS-VYPKQPPJSA-N 302.458 4.269 0 50 DIAA c1ccc2ncc(CNc3ccc([C@@H]4CCOC4)cc3)cc2c1 292861463 ATGKYXMHNRLEON-GOSISDBHSA-N 304.393 4.351 0 50 DIAA CC(C)(C)OCc1nc(CSCc2cncs2)cs1 1875282109 NICQZHRXBATVRV-UHFFFAOYSA-N 314.501 4.348 0 50 DIAA Fc1ccc(C2CC2)cc1-c1nc(-c2ccn3cncc3c2)no1 2325855072 GWWXOONQAMFONI-UHFFFAOYSA-N 320.327 4.068 0 50 DIAA COc1ccc(-c2onc3ccc(Br)cc23)cc1 105552 LIEUUAXXKPVLMY-UHFFFAOYSA-N 304.143 4.266 0 50 DIAA Cc1ccc(C(=O)NC(=S)Nc2c(C)cccc2C)cc1C 328728 PJXJNMMKDQXZPY-UHFFFAOYSA-N 312.438 4.047 0 50 DIAA Cc1c(C)n(C(=O)CN2CCCc3ccccc32)c2ccccc12 1067341 QDUGMCVBEGLEKP-UHFFFAOYSA-N 318.420 4.351 0 50 DIAA O=C1O/C(=C\Br)CC[C@@H]1c1cccc2ccccc12 2562601 BYUCSFWXCMTYOI-KUGGDMIFSA-N 317.182 4.497 0 50 DIAA in-vitro Cc1ccccc1CNC(=O)[C@H](C)Sc1ccc(Cl)cc1 5007583 TVHCJGPDQFSQNO-ZDUSSCGKSA-N 319.857 4.445 0 50 DIAA CCC(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12577279 SQWLVPQNCVTYJN-IBGZPJMESA-N 321.420 4.185 0 50 DIAA COc1ccccc1-c1nc(CN(C)Cc2ccccc2)c(C)o1 12764232 MSNFNPORSJPARE-UHFFFAOYSA-N 322.408 4.291 0 50 DIAA Cc1oc(-c2ccc3ccccc3c2)nc1CN(C)[C@H]1CCOC1 23153395 JRDYITCUTFHJPX-SFHVURJKSA-N 322.408 4.024 0 50 DIAA C/C=C/CC(=O)Nc1cccc(C(=O)Nc2c(C)cccc2C)c1 55054558 ODWINQWSVOJDJA-SNAWJCMRSA-N 322.408 4.460 0 50 DIAA Cc1ccc(CN2CCCC[C@@H]2c2ccc(CN(C)C)cc2)o1 72421048 AQNKDZSLMKDBHP-HXUWFJFHSA-N 312.457 4.377 0 50 DIAA CCCC[C@@H]1CCCN1C(=O)c1ccc(CCC(C)(C)O)cc1 72463627 DOMZPIXTYLWPNP-GOSISDBHSA-N 317.473 4.185 0 50 DIAA Cc1cccc(CCCOC(=O)Cc2c(C)cccc2Cl)n1 225417796 LKBODMUSDLMLCR-UHFFFAOYSA-N 317.816 4.070 0 50 DIAA C[C@H]1C[C@@]2(C)C(=O)CC[C@@H]2[C@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]12 257346419 FHSSMFXPNPSOIA-TYGQSRFQSA-N 304.474 4.205 0 50 DIAA C[C@H](N[C@@H](C)c1ccnc(O)c1)c1ccc(-c2ccncc2)cc1 340446047 IMVDQGWWZFGUMY-GJZGRUSLSA-N 319.408 4.261 0 50 DIAA CC(C)N(C(=O)c1ccccc1-c1nccn1C(C)C)C(C)C 426727403 JDLNOGIFTLILPF-UHFFFAOYSA-N 313.445 4.390 0 50 DIAA Clc1ccc([C@H]2CCCN2c2ncnc3scnc23)cc1 1327603431 IQCOTVBBXNTDHN-GFCCVEGCSA-N 316.817 4.081 0 50 DIAA CC(C)c1ccccc1NC(=O)c1cc2ccccc2oc1=O 130219 UARDZXVQBMGAOJ-UHFFFAOYSA-N 307.349 4.169 0 50 DIAA OCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 391542 LADVXQNFPXBLDY-UHFFFAOYSA-N 320.388 4.337 0 50 DIAA CCOC(=O)c1sc(=S)n(-c2ccccc2)c1SC 1401005 GEZZIEZEFZBWDO-UHFFFAOYSA-N 311.453 4.167 0 50 DIAA Cn1c(SC/C=C/c2ccccc2)nnc1-c1ccccc1 2450866 ITRXXAIDRFOLAH-DHZHZOJOSA-N 307.422 4.288 0 50 DIAA COc1ccc(CNCc2ccc3ccccc3c2)cc1OC 4685493 IZQVUKUFHZDBGD-UHFFFAOYSA-N 307.393 4.147 0 50 DIAA C/C=C/c1ccc(OCCN2C[C@H](C)C[C@@H](C)C2)c(OC)c1 4885440 NKDRALPQPHEJJV-DOOVEFGSSA-N 303.446 4.085 0 50 DIAA CC(C)C1=NO[C@@H](c2nc(-c3cccc4ccccc34)no2)C1 20997266 MFUAOMRVWKYFGV-MRXNPFEDSA-N 307.353 4.363 0 50 DIAA NCCCCCn1cnc(-c2ccccc2)c1-c1ccsc1 65461166 IIABIUKZQVWMCU-UHFFFAOYSA-N 311.454 4.408 0 50 DIAA CCCC[C@H]1CCCN1C(=O)c1ccc(CCC(C)(C)O)cc1 72463628 DOMZPIXTYLWPNP-SFHVURJKSA-N 317.473 4.185 0 50 DIAA CC(=O)c1cc(CN2CCC[C@@H]2c2ccc(F)cc2)cs1 216232822 LFIKQTOVLHCJHF-MRXNPFEDSA-N 303.402 4.427 0 50 DIAA CCc1nnc(CNc2cc(C)ccc2OCc2ccccc2)o1 239475429 AODZHBCHHQLVNF-UHFFFAOYSA-N 323.396 4.132 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC[C@@H]2O 254296383 SGQIYKXGWYOMQI-HGHADFFWSA-N 306.490 4.141 0 50 DIAA CC[C@@H](NC[C@@H](O)c1ccccc1C(F)(F)F)c1ccccc1 765348933 LACVCRDFBBYGPI-IAGOWNOFSA-N 323.358 4.480 0 50 DIAA Cc1ccc(NC(=O)c2ccccc2C)cc1NC(=O)C(C)C 952983634 ULWFQCRRMVBBSZ-UHFFFAOYSA-N 310.397 4.150 0 50 DIAA Brc1cc2c(Oc3ccncn3)cccc2s1 1875339042 UMJJAAXDENNBFH-UHFFFAOYSA-N 307.172 4.246 0 50 DIAA CCOC(=O)c1cnc2ccccc2c1Nc1ccccc1OC 98379 KVBGPZBNEPIPAX-UHFFFAOYSA-N 322.364 4.164 0 50 DIAA CCc1ccc(N2COc3ccc4c(C)cc(=O)oc4c3C2)cc1 140968 JUFHFZUSCPSPSQ-UHFFFAOYSA-N 321.376 4.020 0 50 DIAA biogenic COc1ccc(C)cc1NC(=O)COc1ccccc1C(C)C 145209 GNYLJVVLDPVBHM-UHFFFAOYSA-N 313.397 4.145 0 50 DIAA c1ccc2[nH]c(Sc3ncnc4sc5c(c34)CCC5)nc2c1 236993 PJVAYVHLASMULB-UHFFFAOYSA-N 324.434 4.208 0 50 DIAA O=C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1 260703 CLXLJFDQQXOMQK-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21 4037538 LJBKHCAHPZUGRD-UHFFFAOYSA-N 305.385 4.077 0 50 DIAA Brc1ccc(-c2nc(-c3cccs3)no2)cc1 6701265 GZENTZRNWPEKQB-UHFFFAOYSA-N 307.172 4.228 0 50 DIAA CC(C)=CC(=O)N1CCC[C@H](C(=O)c2cccc3ccccc23)C1 12581178 HBZSDKSFUYFBNE-KRWDZBQOSA-N 321.420 4.227 0 50 DIAA CCCCNc1cc(C)nc2c(-c3ccc(F)cc3)c(C)nn12 21798822 LRGWDRLXNMXWOO-UHFFFAOYSA-N 312.392 4.364 0 50 DIAA CCCOc1ccc(NC(=O)CCc2ccncc2)cc1Cl 130841162 MZMJPXACZUPNME-UHFFFAOYSA-N 318.804 4.095 0 50 DIAA CC(C)[C@@H]1CCc2ccccc2[C@@H]1NC(=O)CCc1cccnc1 170596156 ZCVQVUYLEJFLPJ-GHTZIAJQSA-N 322.452 4.090 0 50 DIAA CC[C@H](C)c1ccc(NC(=S)N[C@H](C)[C@H]2CCCO2)cc1 239235441 VZNJKBBAYIQBMP-WOSRLPQWSA-N 306.475 4.054 0 50 DIAA C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 248049822 WRWBCPJQPDHXTJ-SXJNSPEGSA-N 304.474 4.061 0 50 DIAA CN(C)CCCN1c2cc(Cl)ccc2S[C@@H]2C=CC=C[C@H]21 252489578 JUIPSBKQGLNCMP-GDBMZVCRSA-N 320.889 4.067 0 50 DIAA Cc1nc(C2CC2)oc1C(=O)N1CCCC[C@H]2CCCC[C@H]21 252527823 DLICUDJEIGAGDD-UKRRQHHQSA-N 302.418 4.045 0 50 DIAA CC(=O)c1c(Br)ccc(Cl)c1C(F)(F)F 263624365 PUCCRSQCNSSBOX-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA COc1ccc(NC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(F)c1 299784169 OPNLGRNAABOTNE-KZULUSFZSA-N 320.408 4.267 0 50 DIAA CSc1cccc(NC(=O)[C@H](C)N2CC3(CCC3)C[C@@H]2C)c1 433256162 JWXOLYQHBHPJBK-KBPBESRZSA-N 318.486 4.000 0 50 DIAA CCCC[C@@H]1CN(C(=O)c2cc(F)ccc2C)C[C@H](C(C)C)O1 1857713156 ZBUXZXBGQSUEEA-SJLPKXTDSA-N 321.436 4.190 0 50 DIAA Cc1cn(C[C@@H](C)C2CCC2)c(=O)n1-c1ccc(Cl)cc1 1875356414 JXIHIZPZDZAWGQ-GFCCVEGCSA-N 304.821 4.037 0 50 DIAA Cc1cncc(CCCOC(=O)/C=C/c2ccc3[nH]ccc3c2)c1 2325740038 PICUTBZEHZCBFG-FNORWQNLSA-N 320.392 4.061 0 50 DIAA C[C@@H](SCCCn1ccnc1)c1ncc(-c2ccccc2)o1 2325760022 KUBZDWPUAATWPV-CQSZACIVSA-N 313.426 4.423 0 50 DIAA Fc1cccc2nc(NCC3(c4ccncc4)CCCC3)cnc12 2325855124 IWXLMKVRADCICW-UHFFFAOYSA-N 322.387 4.088 0 50 DIAA S=C(NCc1ccccc1Cl)Nc1ccc(Cl)cc1 129588 CXZKKTHBTYVZMJ-UHFFFAOYSA-N 311.237 4.480 0 50 DIAA Cc1ccc(NCc2ccc3c(c2)OCO3)c(Br)c1 292691 MYKOUURNOYZDLW-UHFFFAOYSA-N 320.186 4.098 0 50 DIAA O=C(Nc1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccccc1 409450 YACIYJIPBQGVRP-HUUCEWRRSA-N 316.198 4.191 0 50 DIAA COc1ccccc1OCC(=O)Sc1ccc(Cl)cc1 458670 HUBIREZJEMKYNS-UHFFFAOYSA-N 308.786 4.046 0 50 DIAA Cc1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1F 1001927 ZTYPMRCPDZUUEK-UHFFFAOYSA-N 321.779 4.422 0 50 DIAA O=C(CCNc1ccc(Cc2ccncc2)cc1)c1cccs1 1061375 AFCWGFKNLLSTRN-UHFFFAOYSA-N 322.433 4.419 0 50 DIAA Cc1ccc(NC(=S)N2CCCC[C@H]2c2cccnc2)cc1 1071037 UUVNFXBPCGJPJW-KRWDZBQOSA-N 311.454 4.314 0 50 DIAA CCc1ccc(OCCCOc2c(OC)cccc2OC)cc1 2984136 ROZPMKYDLIDONA-UHFFFAOYSA-N 316.397 4.114 0 50 DIAA CCCC(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1 9231013 AITCAOFOKDQJFD-UHFFFAOYSA-N 322.836 4.141 0 50 DIAA Cc1ccc(NC(=O)NCCc2ccc(Cl)cc2)cc1F 13320154 KRIVTPTUAQGDFP-UHFFFAOYSA-N 306.768 4.152 0 50 DIAA CCC1CCC(NC(=O)c2c(-c3ccccc3)noc2C)CC1 13330313 VJZZCZHZZMRKGV-UHFFFAOYSA-N 312.413 4.349 0 50 DIAA C[C@@H]1CO[P@@](=O)([C@@H](NCc2ccccc2)c2ccccc2)O1 22014757 PDLSNYZPQRGGCF-SRVWHDFXSA-N 317.325 4.103 0 50 DIAA Cc1ccc([C@H]2CCCN2C(=O)NCc2ccc(F)cc2)cc1 31038380 YPLRUVAFOVPSSO-GOSISDBHSA-N 312.388 4.181 0 50 DIAA C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101430447 QAUXTLSTIJIAJC-ASHKBJFXSA-N 309.862 4.125 0 50 DIAA Cc1ccc(C)c(CSCc2cn3c(C)cc(C)nc3n2)c1 170622326 VJCGONCGPNLRBY-UHFFFAOYSA-N 311.454 4.396 0 50 DIAA Cc1nc2ccccc2nc1NC[C@H]1CCCO[C@H]1C(C)(C)C 170631088 SBMSLOVVLUKWBL-RHSMWYFYSA-N 313.445 4.191 0 50 DIAA C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(C)C[C@@](C)(O)C=C[C@]34C)[C@@H]1CC[C@@H]2O 253596181 OETCOSLGEFSALY-PMVIMZBYSA-N 318.501 4.307 0 50 DIAA CC(=O)c1cc(Cl)c(C(F)(F)F)c(Br)c1 263625435 ZYOUETROUYIMFX-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cc1ncc(NC(=O)c2ccc(Cl)cc2C(F)(F)F)s1 390833247 FEPHLEZPBUPSJL-UHFFFAOYSA-N 320.723 4.376 0 50 DIAA CCn1nc(C)c(CNc2cc(Cl)nc3ccccc23)c1C 888095636 WIMAZRYFBHNOQE-UHFFFAOYSA-N 314.820 4.334 0 50 DIAA CC(C)C[C@@H](C(=O)Nc1ccc2c(ccn2C)c1)n1cccc1 888104752 KWQCRRPSELIAFG-SFHVURJKSA-N 309.413 4.206 0 50 DIAA CCc1c(C)noc1NC(=O)Cc1coc2cc(C)cc(C)c12 1506428692 QITJNGCHAMGQMK-UHFFFAOYSA-N 312.369 4.090 0 50 DIAA c1cc(NCc2ccc(C3CCC3)nc2)cc(-c2cc[nH]n2)c1 1875300407 BVBHOUPXAIKPMM-UHFFFAOYSA-N 304.397 4.351 0 50 DIAA Cc1cccc(-c2ccc(Cn3cc(CO)cn3)cc2)c1Cl 2325844015 WGCMCIZIHYKHKJ-UHFFFAOYSA-N 312.800 4.053 0 50 DIAA COc1cncc(Nc2ccc(-c3cccc(F)c3F)cn2)c1 2356150873 DAOKUVGSTFUYNL-UHFFFAOYSA-N 313.307 4.174 0 50 DIAA O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccccc1F 452170 YSZHLBYQVUXVMD-UHFFFAOYSA-N 324.380 4.106 0 50 DIAA CCc1ccc(OCCCCOc2cccc(OC)c2)cc1 2904717 JAUXFGKWOLIRSG-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA CSc1cccc(NC(=O)COc2ccccc2Cl)c1 3603899 RQPNEUYCVHLVHB-UHFFFAOYSA-N 307.802 4.079 0 50 DIAA COc1ccc(OC)c2c(C)cc(N3C[C@H](C)C[C@@H](C)C3)nc12 4997545 DNMAGEZQKGZFNA-CHWSQXEVSA-N 314.429 4.043 0 50 DIAA Fc1ccccc1COc1cccc(CNCc2ccco2)c1 6697673 FQUPOHQSQMVGNH-UHFFFAOYSA-N 311.356 4.288 0 50 DIAA CC(C)c1ccc(OCCCCN2C[C@H](C)O[C@H](C)C2)cc1 13153588 LGVLGDFURSCELP-CALCHBBNSA-N 305.462 4.078 0 50 DIAA CCOc1ccc(NC(=O)c2ccc(F)cc2)c2cccnc12 15840745 BIIYOLYQUUCNAO-UHFFFAOYSA-N 310.328 4.025 0 50 DIAA Cc1cccc(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)c1C 57877223 SVAYMCZZWPVRCY-AWEZNQCLSA-N 316.832 4.246 0 50 DIAA CCc1cc(C(=O)N(C)Cc2cccc3ncccc23)cs1 77337801 INDLIJIAMJACGO-UHFFFAOYSA-N 310.422 4.131 0 50 DIAA CC(C)(C)OC(=O)N1CCC2(CC1)CNc1cc(Cl)ccc12 98213840 ZGQIABULNFLRRO-UHFFFAOYSA-N 322.836 4.034 0 50 DIAA C[C@@H](NCc1cccc(-c2cccnc2)c1)c1cccc(O)c1 132222379 RLSWAVITHLTVEH-OAHLLOKOSA-N 304.393 4.305 0 50 DIAA CCN(CCCN(C)[C@H](C)c1ccccc1F)CC(F)(F)F 225579348 SERQNEJBSJNFFL-CYBMUJFWSA-N 320.374 4.093 0 50 DIAA CC[C@H](Nc1cc(-c2nc(C)no2)ccn1)c1cccs1 364236708 XGPRZSDBUSRCRX-LBPRGKRZSA-N 300.387 4.065 0 50 DIAA Cc1nc2c(c(-c3cccc([C@H](C)N4CCCC4)c3)n1)CCC2 426511980 CIHMRPSCNBVTME-AWEZNQCLSA-N 307.441 4.098 0 50 DIAA C[C@@H]1CN(C(=O)Cc2cccc(Cl)c2Cl)c2cnccc21 2325786678 PNUPMYFYPCBTEP-SNVBAGLBSA-N 321.207 4.081 0 50 DIAA O=C(COC(=O)c1ccccc1-c1ccccc1)c1ccccc1 240986 QGTZDOXHDQBPKT-UHFFFAOYSA-N 316.356 4.393 0 50 DIAA COc1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1 434364 TUMWBGCQYGXRJI-LLVKDONJSA-N 321.829 4.468 0 50 DIAA CC[C@H](Oc1ccccc1)c1nc(-c2ccc(OC)cc2)no1 471939 AEMWCACMSBVUNN-INIZCTEOSA-N 310.353 4.275 0 50 DIAA CC(=O)c1cccc(NC(=O)Oc2ccc(F)cc2Cl)c1 1741589 YTGXXLMQAUURGJ-UHFFFAOYSA-N 307.708 4.293 0 50 DIAA CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1O 2004968 HVAVEUHAOCVIPN-DTCTWCMCSA-N 303.446 4.433 0 50 DIAA biogenic,in-vitro CC(=O)[C@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 3200578 DAYCVGFEQRYSFG-AWEZNQCLSA-N 322.360 4.125 0 50 DIAA CC(C)(C)CC(=O)Nc1nnc(CSc2ccccc2)s1 4731660 YBYUDENCGRBYTL-UHFFFAOYSA-N 321.471 4.205 0 50 DIAA Cc1ccc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2O)cc1 4832762 ZZQKQLJYIHWWRB-LLVKDONJSA-N 321.829 4.473 0 50 DIAA CCCCSc1nc2ccccc2c(=O)n1Cc1ccccc1 4837556 KNVAWPMEWQPWBW-UHFFFAOYSA-N 324.449 4.337 0 50 DIAA O=C1c2c(-c3ccc(Cl)cc3)csc2N[C@H]2CCCN12 8739031 CYPRSFVFWJZXMV-GFCCVEGCSA-N 304.802 4.056 0 50 DIAA O=C(c1cccc2ccccc12)[C@@H]1CCCN(C(=O)C2CCC2)C1 12227564 DVNRWJUOAOCUGF-QGZVFWFLSA-N 321.420 4.061 0 50 DIAA C[C@@H](Oc1ccccc1Cl)C(=O)Nc1c(F)cccc1F 12380748 KYUDXRUPZRFPRS-SECBINFHSA-N 311.715 4.024 0 50 DIAA C1CCC(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)CC1 22859695 GBNBYPBMSVRMBX-VQTJNVASSA-N 304.522 4.296 0 50 DIAA COc1ccc(NCc2ccc(C(F)(F)F)cc2)c(OC)c1 23282405 BUQBRZJEDWIEIP-UHFFFAOYSA-N 311.303 4.335 0 50 DIAA c1csc([C@H](NCc2ccc(C3CC3)cc2)c2ncc[nH]2)c1 195130085 HIDNYVHSTWRTTO-KRWDZBQOSA-N 309.438 4.228 0 50 DIAA Cc1nc(C)c(C(=O)N(C)[C@@H](C)c2cc3ccccc3[nH]2)s1 216286972 UYXRTOUEYBTKIK-NSHDSACASA-N 313.426 4.074 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257359182 YWYQTGBBEZQBGO-DDPQYADMSA-N 320.517 4.387 0 50 DIAA CC(C)c1coc(NC(=O)Cc2coc3c(F)c(F)ccc23)n1 906081303 ICJDABPNZNFBNX-UHFFFAOYSA-N 320.295 4.004 0 50 DIAA Cc1nc(CN2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)cs1 1857715229 HTAHBROZYCZEPF-MSOLQXFVSA-N 316.470 4.050 0 50 DIAA Cc1ccncc1[C@H]1CCN(c2nc3cccc(F)c3s2)C1 2325752002 ZTECCGYGRXYWMX-LBPRGKRZSA-N 313.401 4.133 0 50 DIAA CCc1c(C(=O)Nc2cnc([C@@H](C)CC)nc2)csc1C 2325840850 UAOIVFBNWVOSCN-JTQLQIEISA-N 303.431 4.175 0 50 DIAA O=C(Nc1ccccc1)c1ccccc1NC(=O)C1CCCCC1 142523 WWKYBCSINPENOG-UHFFFAOYSA-N 322.408 4.458 0 50 DIAA CCc1ccc(C(=O)Nc2nnc(CC(C)(C)C)s2)s1 372181 KHHHSSZNNJASLC-UHFFFAOYSA-N 309.460 4.003 0 50 DIAA COc1cccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)no2)c1 423694 HTGDXCZBSZXLOY-UHFFFAOYSA-N 322.364 4.219 0 50 DIAA O=C(NC(=S)Nc1cccc2ccccc12)c1ccc(F)cc1 452441 NGVASMPKRYGTOX-UHFFFAOYSA-N 324.380 4.106 0 50 DIAA O=C(NC1CCCCC1)c1cc(Br)ccc1Cl 621176 UZVJVHGWRPJYPW-UHFFFAOYSA-N 316.626 4.165 0 50 DIAA in-vitro Cc1cc(N2CCC(C)CC2)n2nc(C)c(-c3ccccc3)c2n1 4295146 MZQUWAUXGKKJBH-UHFFFAOYSA-N 320.440 4.249 0 50 DIAA Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)c1 6860378 HSALQJMSMQTYDJ-UHFFFAOYSA-N 312.756 4.126 0 50 DIAA COc1ccc([C@H]2CCCN2C(=O)Nc2cccc(F)c2)cc1 36621058 IHDLCSBFMWWFSA-QGZVFWFLSA-N 314.360 4.203 0 50 DIAA CC(=O)c1ccc(O[C@H](C)c2noc(-c3ccccc3)n2)cc1 170616296 IHCRYMURHLKDRB-CYBMUJFWSA-N 308.337 4.079 0 50 DIAA O=C(c1noc2c1CCCCC2)N1CCCC[C@@H]2CCCC[C@H]21 240756958 HVROPIAPQONISQ-GOEBONIOSA-N 316.445 4.128 0 50 DIAA Cc1cc(C)c(C(=O)N(C(C)C)[C@@H]2CCCc3cccnc32)o1 367191456 MFMOEYJXDBXOIY-MRXNPFEDSA-N 312.413 4.220 0 50 DIAA CC1(C)C[C@]1(C(=O)Nc1ccc(O)cc1Cl)c1ccccc1 616943157 QMYNKZSHEIHNQU-GOSISDBHSA-N 315.800 4.352 0 50 DIAA COc1ccc(-c2cccc3nc(C)ccc23)c(OC)c1OC 1240932648 REUIGJLJXTWORW-UHFFFAOYSA-N 309.365 4.236 0 50 DIAA c1cc(OC[C@@H]2CCCCO2)cc(-c2cnc3ccccc3n2)c1 1772806689 ILVXQYOREGPSIC-KRWDZBQOSA-N 320.392 4.245 0 50 DIAA O=C(O)c1n[nH]c2ccc(NCc3ccc4sccc4c3)cc12 1875301145 BJOTZOMZWFEHBR-UHFFFAOYSA-N 323.377 4.088 0 50 DIAA Cc1ccc(CN2CCCC2)cc1NCc1ccnc2[nH]ccc12 2325794534 GIXLTZYYKZSVCD-UHFFFAOYSA-N 320.440 4.079 0 50 DIAA Cc1ccc(CCOC(=O)c2ccc(-c3ccncc3)cc2)o1 2325855292 QYLLOLOTCXEHQZ-UHFFFAOYSA-N 307.349 4.050 0 50 DIAA O=C(O)Cc1sc(-c2ccccc2)nc1-c1cccs1 127978 CDQHUGOFVVCKHQ-UHFFFAOYSA-N 301.392 4.166 0 50 DIAA COC(=O)c1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 434173 IGUCLJYQUBZFAZ-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA C[C@H](SCc1ccccc1)C(=O)Nc1c(F)cccc1F 563103 INCMHLTWPPVDTQ-NSHDSACASA-N 307.365 4.225 0 50 DIAA O[C@@H]1CCCC[C@H]1CN(Cc1ccccc1)Cc1ccccc1 1225616 LXRYGMJORBWRRO-LEWJYISDSA-N 309.453 4.240 0 50 DIAA CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 1886264 JNJYUXLGFHHEIT-UHFFFAOYSA-N 311.381 4.204 0 50 DIAA CCCCC(=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1 2851102 RFHBBSKJNJNUKQ-UHFFFAOYSA-N 316.445 4.268 0 50 DIAA Cc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1 5331050 HSBWXGVTUVPUNR-UHFFFAOYSA-N 320.417 4.275 0 50 DIAA COc1ccc(CCC(=O)N2CCC[C@H]2c2cccs2)cc1 15835811 LSPVZPCTOCXURP-INIZCTEOSA-N 315.438 4.053 0 50 DIAA C[C@@H](c1ccccc1)N1CNc2sc3ccccc3c(=O)c2C1 22078665 BRINGAAKTCGLNB-ZDUSSCGKSA-N 322.433 4.208 0 50 DIAA CCOc1ccc(CCCC(=O)N[C@H](C)c2ccco2)cc1C 55413340 XXJGNIRVBQSYHA-OAHLLOKOSA-N 315.413 4.187 0 50 DIAA c1nc(N2CCCC2)sc1CN1CC[C@H](C2CCCCC2)C1 216538682 STSSOJCIOLVWBJ-INIZCTEOSA-N 319.518 4.146 0 50 DIAA CCNC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 225501347 KOZOPDTVNHAXAX-SEYXRHQNSA-N 318.376 4.064 0 50 DIAA CCn1c(NCc2cc(C)nc(Cl)c2)nc2ccccc21 225516827 BIUDNZNYGYEEJB-UHFFFAOYSA-N 300.793 4.025 0 50 DIAA Cc1cnc([C@@H](C)[S@@](=O)Cc2ccc(C(F)(F)F)cc2)o1 356310248 MWSZKUBOUNZELN-UZJPJQLHSA-N 317.332 4.012 0 50 DIAA Cc1cc(CN2CCc3cc(Cl)c(Cl)cc3[C@H]2C)n[nH]1 1323740417 MMQIVKLYUXDLQC-SNVBAGLBSA-N 310.228 4.144 0 50 DIAA O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cccc21 2325814545 DSHIHRHPWOORRQ-AWEZNQCLSA-N 324.767 4.003 0 50 DIAA CCOc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1 293492 QTXQKUNJVNTGPB-UHFFFAOYSA-N 306.409 4.125 0 50 DIAA biogenic COc1ccc(-n2cnc3cc(NCc4ccco4)ccc32)cc1 350230 JLKSRLWXOIXKNK-UHFFFAOYSA-N 319.364 4.239 0 50 DIAA Cc1ccc2c(Cl)c(C(=O)NCc3ccccn3)sc2c1 2737453 ZGZIUDGCBFOTFY-UHFFFAOYSA-N 316.813 4.188 0 50 DIAA Cc1ccccc1CSc1nc2ccccc2c(=O)n1C1CC1 2802620 PWUJLEDKJLMQKW-UHFFFAOYSA-N 322.433 4.332 0 50 DIAA Cc1cc(C)cc(NCc2c(C(F)(F)F)nn(C)c2Cl)c1 4053822 QTAZVPVBOXRDAL-UHFFFAOYSA-N 317.742 4.321 0 50 DIAA CSc1ccc(Cl)c(C(=O)N2CCOc3ccccc32)c1 4520575 PQPWUGPHZUMKMA-UHFFFAOYSA-N 319.813 4.101 0 50 DIAA CCC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 4740612 FQQMTTJIOMTROI-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA CCOc1cc(C(=O)O)ccc1OCc1ccc(Cl)cc1 11959534 BJEHWAGBEXMWEQ-UHFFFAOYSA-N 306.745 4.016 0 50 DIAA CC(C)(C)CN1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 14991683 DDLVEEQRESXMPF-HNNXBMFYSA-N 315.436 4.441 0 50 DIAA Clc1ccccc1NC1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 101281677 NKSPOKGWONHYHM-HRCADAONSA-N 316.876 4.429 0 50 DIAA Cc1cc(-c2csc(NC(=O)[C@H](C)n3cccc3)n2)c(C)o1 137767325 LMYUDMVATOGKAA-NSHDSACASA-N 315.398 4.021 0 50 DIAA Cc1cccc(NC(=O)C[C@H](C)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1 241965726 UVCWCXHGFKCDJW-KYHPRHEASA-N 302.462 4.126 0 50 DIAA CC(C)c1ccc(Cc2noc([C@@H]3CC34CCOCC4)n2)cc1 377445004 FTLPDXWBSDOJNP-INIZCTEOSA-N 312.413 4.068 0 50 DIAA C[C@H](OC(=O)c1cc2ccsc2[nH]1)c1cc(F)ccc1F 918940014 VATNUKWTGWNZDD-QMMMGPOBSA-N 307.321 4.426 0 50 DIAA C=CC(=O)N(C)Cc1ccccc1Oc1ccc(F)c(Cl)c1 1336680259 CFRCKNGIOCHDSW-UHFFFAOYSA-N 319.763 4.416 0 50 DIAA CC(C)c1ccc(-n2ccnc2SCc2cnsn2)cc1 1652485291 BIGWPAGFGDHYAV-UHFFFAOYSA-N 316.455 4.140 0 50 DIAA C=CC(=O)N(Cc1ccco1)CC1CCC(C(F)(F)F)CC1 1875382296 XIBVOLIGEWMDMS-UHFFFAOYSA-N 315.335 4.163 0 50 DIAA C[C@@H]1C[C@H](c2ccsc2)CN1C[C@H]1CCOC2(CCC2)C1 2325801020 RGICBDFBIOAIHS-VYDXJSESSA-N 305.487 4.275 0 50 DIAA COC(=O)c1ccc(Cl)c(NC(=O)CCC2CCCCC2)c1 353038 ZGYPQYZRYUNOIT-UHFFFAOYSA-N 323.820 4.426 0 50 DIAA O=C(Cc1ccc(Cl)cc1)Nc1ccccc1OC(F)F 557742 GXBDKTONHDTPKD-UHFFFAOYSA-N 311.715 4.123 0 50 DIAA COc1ccccc1/C=C/C(=O)Nc1ccccc1C(F)(F)F 1157373 AXENRDAXHMHRGQ-ZHACJKMWSA-N 321.298 4.366 0 50 DIAA COc1ccccc1OCCCC(=O)Nc1c(C)cccc1C 1892969 AXCJBLYOYMOFDT-UHFFFAOYSA-N 313.397 4.110 0 50 DIAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)CC(C)(C)C2 2499316 AJRZSGLKFXCRCG-UHFFFAOYSA-N 317.429 4.358 0 50 DIAA CCOc1cc(C(=O)O)ccc1OCc1ccccc1Cl 8254670 SUYBJCRUPCWYRM-UHFFFAOYSA-N 306.745 4.016 0 50 DIAA Cc1ccc(-c2n[nH]cc2CN[C@@H]2CCc3ccccc32)cc1C 12305719 RHCOOUJWKITOMY-HXUWFJFHSA-N 317.436 4.471 0 50 DIAA CCN(Cc1nc(-c2ccc(C)s2)oc1C)C[C@@H]1CCCO1 14965923 ZPKYYTYTOHGMGI-AWEZNQCLSA-N 320.458 4.021 0 50 DIAA C[C@H]1CCC[C@@H](N2CCN(Cc3ccc(Cl)cc3)CC2)C1 19788252 CCQYDTDTHNYNAO-MAUKXSAKSA-N 306.881 4.036 0 50 DIAA CC(C)Cc1cn[nH]c1[C@H]1CCCN(Cc2cccs2)C1 20204864 BPJYMUCQDIIJDJ-AWEZNQCLSA-N 303.475 4.049 0 50 DIAA CCCn1cc(-c2ccnc(NC3CCCCCC3)n2)c(C)n1 48302705 DJPBYDGIGXAMFM-UHFFFAOYSA-N 313.449 4.193 0 50 DIAA Cc1ccc(C)c2c(C)c(C(=O)N3Cc4ccccc4C3)[nH]c12 91461733 DWWUBKRXLGUWSX-UHFFFAOYSA-N 304.393 4.249 0 50 DIAA CSCC1CCN(C(=O)Nc2cc(F)ccc2Cl)CC1 96137138 KXJKLAMZPJGEDE-UHFFFAOYSA-N 316.829 4.086 0 50 DIAA Cc1ccccc1OC1CN(c2cc(C)c3cc(F)ccc3n2)C1 96142012 IGIKAQWYQMVTAH-UHFFFAOYSA-N 322.383 4.258 0 50 DIAA OC[C@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CC1 113705379 XYZFHMPDCNIBGW-MEMLXQNLSA-N 309.453 4.240 0 50 DIAA O[C@@]12O[C@@]34CCCC[C@@H]3C[C@@]13CCC[C@H]2C[C@@H]1CCCC[C@@]13O4 239306166 GMYSGDXPXKUMOX-UQEPQNNOSA-N 318.457 4.131 0 50 DIAA O=C(Nc1ncccc1-c1ccccc1)[C@@H]1Cc2ccccc21 253425636 JSXYUFGOXUCQLU-GOSISDBHSA-N 300.361 4.027 0 50 DIAA C[C@@]1(CCc2ccccc2)CCN(Cc2ccc(C(=O)O)cc2)C1 263571457 JKJODBKOHODGMU-OAQYLSRUSA-N 323.436 4.230 0 50 DIAA Cc1noc(C)c1CCC(=O)N1CC2(CCCCC2)[C@H]1C(C)C 458182084 ILZMHULGAAHYPX-GOSISDBHSA-N 318.461 4.041 0 50 DIAA FC(F)(F)c1ccnc(NC[C@@H]2CCCc3ccccc32)n1 492537565 JBLTUSUWVSGUDZ-LBPRGKRZSA-N 307.319 4.027 0 50 DIAA Cc1cc2cc(NC(=O)[C@@H](C)N(C)C3CCCCC3)ccc2o1 952966082 DDQBXENPDPPURI-CQSZACIVSA-N 314.429 4.333 0 50 DIAA O=C(c1cc2ccccc2o1)N1CCC(c2ccccc2)CC1 310354 MDLCFAQZWIHYFW-UHFFFAOYSA-N 305.377 4.453 0 50 DIAA Cc1nnc(C)c2c(C)n(-c3ccc4ncccc4c3)c(C)c12 313784 AZKXTCLZMLPGQU-UHFFFAOYSA-N 302.381 4.202 0 50 DIAA Cc1ccc2c(Cl)c(C(=O)Nc3cc(C)on3)sc2c1 460596 UWKJYNUZSGZKNT-UHFFFAOYSA-N 306.774 4.412 0 50 DIAA Cc1ccc(-c2cc(C(=O)NC(C)C)c3ccccc3n2)s1 483651 LMYCQFOWIXRSQB-UHFFFAOYSA-N 310.422 4.410 0 50 DIAA Cc1n(Cc2ccccc2)c2ccccc2[n+]1Cc1ccccc1 1229214 GZRSQMRGRMVOML-UHFFFAOYSA-N 313.424 4.334 0 50 DIAA Cc1cccc2c(Br)cn(C(=O)OC(C)(C)C)c12 2563804 BXENRKXKYFCGLO-UHFFFAOYSA-N 310.191 4.495 0 50 DIAA Cc1ccc(F)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 2753055 FJHTWAOLLUSZAI-UHFFFAOYSA-N 321.779 4.422 0 50 DIAA CC(=O)N(CCCN(C)C)C1CCCCCCCCCCC1 4728938 CXSLBVWSEQLLTO-UHFFFAOYSA-N 310.526 4.460 0 50 DIAA COc1ccc(CN[C@H]2CCCc3ccccc32)c(OC)c1C 4891806 AKCQLROFPONWHO-SFHVURJKSA-N 311.425 4.179 0 50 DIAA Cc1ccc(CN[C@H](C)c2cnc(-c3ccncc3)nc2C)s1 19221733 RVQPGZYZBOXTSA-CYBMUJFWSA-N 324.453 4.068 0 50 DIAA COc1ccc(CNCCc2ccccc2F)c2ccccc12 19720447 HKXPBUWZEBDUGQ-UHFFFAOYSA-N 309.384 4.320 0 50 DIAA CC1=C[C@@H](OC(=O)[C@@H](C)Cc2c(C)noc2C)CC(C)(C)C1 170635158 ZMOKDYASOUMMDM-SWLSCSKDSA-N 305.418 4.148 0 50 DIAA Cc1nc(NC(=O)NC(C)(C)C)sc1Cc1ccc(F)cc1 253426109 YBIIEPOTJDQDCD-UHFFFAOYSA-N 321.421 4.101 0 50 DIAA CC[C@@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccccc1 264078551 PSFFFKHOHUWXQX-KRWDZBQOSA-N 308.425 4.157 0 50 DIAA Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1ncoc1-c1ccccc1 601443350 DDWNHBHECKMHPH-KRWDZBQOSA-N 318.376 4.067 0 50 DIAA F[C@H]1C[C@](c2ccccc2)(c2nc(-c3cccs3)no2)C1 904275334 DMHNVJHVPDAOGE-YGUOUDRMSA-N 300.358 4.216 0 50 DIAA CSc1ccc2c(C)cc(NCC3(CO)CCCC3)nc2c1 1704304956 SQKPRGXGJYEZSO-UHFFFAOYSA-N 316.470 4.230 0 50 DIAA Cc1nc(C)c(-c2c(-c3ccccc3)ncn2C2CCOCC2)o1 1875269089 DVRQRMCYCFSYIF-UHFFFAOYSA-N 323.396 4.173 0 50 DIAA O=C(CSc1nc2ccccc2s1)Nc1ccccc1F 41711 CGKIEEGCWFUWHX-UHFFFAOYSA-N 318.398 4.166 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1C 303952 FRPXLIGUFXDNJD-UHFFFAOYSA-N 309.409 4.200 0 50 DIAA COc1ccc(NC(=O)Nc2cccc(Cl)c2)c(OC)c1 398806 XVSHXHHJJMGSNQ-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA O=C(Nc1cc(Cl)ncn1)Nc1cccc(Cl)c1Cl 399407 ANKPGRDEXBUNFT-UHFFFAOYSA-N 317.563 4.081 0 50 DIAA COc1ccc(NC(=O)CCSc2ccc(C)cc2)cc1 470746 OKZORYPZNPUSSK-UHFFFAOYSA-N 301.411 4.125 0 50 DIAA CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2sc1=O 3149495 KRMBKNSOMHWYFC-HNNXBMFYSA-N 324.401 4.078 0 50 DIAA CC(C)=CCc1cc2c(cc1O)O[C@@H](c1ccc(O)cc1)CC2=O 15115059 OAUREGNZECGNQS-LJQANCHMSA-N 324.376 4.313 0 50 DIAA biogenic,in-vitro COc1ccc(CN(Cc2ccco2)[C@@H](C)C(C)C)cc1O 55271674 ZZJIPCHINJULGE-AWEZNQCLSA-N 303.402 4.041 0 50 DIAA CC[C@@H](NCc1ccc2cn[nH]c2c1)c1cc(F)ccc1F 123929076 PVTXWJGJYONXNH-MRXNPFEDSA-N 301.340 4.082 0 50 DIAA Cc1[nH]c2ccccc2c1C(=O)NCC1(c2cccc(F)c2)CC1 124832220 UKSHFZCBUIPBSZ-UHFFFAOYSA-N 322.383 4.077 0 50 DIAA Cc1ccc(CCC(=O)Nc2ccc(C)c(-c3ncco3)c2)o1 130627264 LDWAXFFEQHAWJN-UHFFFAOYSA-N 310.353 4.123 0 50 DIAA CC(C)c1occc1C(=O)N[C@H]1CCOc2c(Cl)cccc21 332010919 YBHGJEYWBDKKMJ-AWEZNQCLSA-N 319.788 4.310 0 50 DIAA Cc1ncsc1CN(C)C[C@@]1(c2ccccc2)CC1(C)C 1529162073 UJAQRLOOPRRDOF-GOSISDBHSA-N 300.471 4.251 0 50 DIAA CC(C)Cc1ccc(CN2CCC[C@@]3(CCC[C@H]3O)C2)cc1 1704313411 MMVSZSKMOBJHCY-UXHICEINSA-N 301.474 4.012 0 50 DIAA C[C@H](NC(=O)CSc1ccc(Cl)cc1)c1ccccc1 37681 KIBNXSVTSGOESM-LBPRGKRZSA-N 305.830 4.310 0 50 DIAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(Cl)cc2)c1 447555 LZAFSIDHZQLXIJ-UHFFFAOYSA-N 319.788 4.390 0 50 DIAA Cc1ccc2nc(NC(=O)CSc3ccccc3)sc2c1 860394 OAGLESKYJOCFLZ-UHFFFAOYSA-N 314.435 4.336 0 50 DIAA O=c1c2ccccc2nc(-c2ccoc2)n1-c1ccccc1Cl 1076359 DHYFYOIUQUNCKO-UHFFFAOYSA-N 322.751 4.299 0 50 DIAA C[C@@]12Nc3ccccc3[C@@]1(C)CCN2C(=S)Nc1ccccc1 1424574 MFHJFBQUTBJMTR-MOPGFXCFSA-N 323.465 4.189 0 50 DIAA Cc1cc2ncn(C(=O)CCSc3ccccc3)c2cc1C 2873137 AKFGIJCXNNLSKT-UHFFFAOYSA-N 310.422 4.476 0 50 DIAA c1ccc(-c2nnc(-c3ccncc3)nc2-c2ccccc2)cc1 3419241 HSJXYUNRWXCLBY-UHFFFAOYSA-N 310.360 4.268 0 50 DIAA COc1ccc(C[C@@H](C)NCc2ccccc2C(F)(F)F)cc1 12383625 CTTRIVBSWYFXMI-CYBMUJFWSA-N 323.358 4.435 0 50 DIAA CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O 13777007 LAKWINYVWJPHQW-UHFFFAOYSA-N 323.392 4.440 0 50 DIAA biogenic,in-vitro Cc1noc(C)c1CN1CCCC[C@@H]1CCc1cccs1 20543024 RUWCZIKKWPBTIF-OAHLLOKOSA-N 304.459 4.340 0 50 DIAA O[C@@H](COCc1ccc(Cl)cc1)CSCc1ccccc1 23115086 OHZFVKVUTGNYLD-KRWDZBQOSA-N 322.857 4.151 0 50 DIAA CC[C@](C)(CCC(C)C)c1ccc(OCCOCCO)cc1 43214996 MXEUZASFOXCTSR-LJQANCHMSA-N 308.462 4.178 0 50 DIAA in-vitro CC[C@@H](NC(=O)CCn1c(C)cc2ccccc21)c1cccnc1 55072079 VWMMBRBGGAIRTJ-GOSISDBHSA-N 321.424 4.002 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)cc1 67621581 UNNFUMWEENPPIA-UHFFFAOYSA-N 318.380 4.089 0 50 DIAA Fc1cccc(C2=N[C@@H]2c2ncc(C(F)(F)F)cc2Cl)c1 263639999 SCPPEDQTIXIMNC-ZDUSSCGKSA-N 314.669 4.437 0 50 DIAA CO[C@@H](C)c1ccc(-c2ccccc2OCCn2ccnc2)cc1 1506401918 OTFMUJISVFINLT-INIZCTEOSA-N 322.408 4.337 0 50 DIAA COc1ccc2c(Cl)c(C(=O)N3CCCCC3)sc2c1 183690 PJOZGMBBIBVXCH-UHFFFAOYSA-N 309.818 4.189 0 50 DIAA CCOC(=O)c1cc(C)sc1NC(=O)c1cccc(Cl)c1 227406 PEJUATIHIJPOIY-UHFFFAOYSA-N 323.801 4.139 0 50 DIAA CCc1ccccc1NC(=O)Cc1ccc(Br)cc1 337784 HBNLNSVYZRZRBK-UHFFFAOYSA-N 318.214 4.193 0 50 DIAA CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(C)cc1 575968 OPTMUSRTGUJKPA-UHFFFAOYSA-N 317.410 4.048 0 50 DIAA Cc1ccc(C)c(OCCCC(=O)NC2CCCCCC2)c1 1779297 WBOYHTSSVJQINE-UHFFFAOYSA-N 303.446 4.301 0 50 DIAA O=Cc1ccccc1SCCSc1ccccc1C=O 2028374 CQQNIKBCDIBQRQ-UHFFFAOYSA-N 302.420 4.196 0 50 DIAA CCCCN(CCCC)C(=O)c1ccccc1Br 3066330 MSUBAUQKUIUIOU-UHFFFAOYSA-N 312.251 4.492 0 50 DIAA in-vitro Cc1cc2c(SCC(=O)c3cccs3)ncnc2s1 4488352 ICZICTLTLQHZCR-UHFFFAOYSA-N 306.437 4.036 0 50 DIAA CCOc1c(Cl)cc(C(=O)NC2CCCCC2)cc1Cl 4825673 RMAOCUZOOSSRJG-UHFFFAOYSA-N 316.228 4.455 0 50 DIAA C[C@@H](N/C=C1\C(=O)Nc2ccccc21)C12CC3CC(CC(C3)C1)C2 6682024 BSAPBFWWVAVGAN-IWIWCXQCSA-N 322.452 4.174 0 50 DIAA C[C@@H]1CCC[C@@H](N2CCN(Cc3cccc(Cl)c3)CC2)C1 19831640 NIRUOPOIPAZYMS-CRAIPNDOSA-N 306.881 4.036 0 50 DIAA CC(C)Oc1ccc(Cl)cc1-c1nnc2c(Cl)cccn12 32593195 QBTHOAZZOKWREA-UHFFFAOYSA-N 322.195 4.490 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(Cl)c2)no1 45030729 VBQPERIJLGFAPH-HNNXBMFYSA-N 319.792 4.314 0 50 DIAA COc1ccc(CN(Cc2ccco2)[C@H](C)C(C)C)cc1O 55271672 ZZJIPCHINJULGE-CQSZACIVSA-N 303.402 4.041 0 50 DIAA COc1cc(C)c(-c2nccn2[C@H]2CCCOC2)cc1C(C)C 72425206 POHRGHHSHHABSH-HNNXBMFYSA-N 314.429 4.342 0 50 DIAA CC1CCN(Cc2ccc(Br)cc2Cl)CC1 168611437 XPXBMBMABDJTFT-UHFFFAOYSA-N 302.643 4.334 0 50 DIAA Cc1nc(Cn2cc(-c3ccccc3)c(C(F)(F)F)n2)cs1 170613187 BOIVNHXGSUQMLF-UHFFFAOYSA-N 323.343 4.382 0 50 DIAA CCS[C@@H]1CCCCN(C(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)C1 230210611 KPUBCJJGCAHVBM-BZUAXINKSA-N 309.519 4.359 0 50 DIAA Cc1cnc(CN2CC[C@@H](c3ccccc3Cl)C2)c(C)c1O 253537125 YQUFTUZPIHYCEP-CQSZACIVSA-N 316.832 4.047 0 50 DIAA CC1(C)C(O)=N[C@H]1C1CCN(Cc2c(F)cccc2Cl)CC1 328596090 RZPHCYZYYSXMID-HNNXBMFYSA-N 324.827 4.056 0 50 DIAA CCN(CCOC)C(=O)c1ccc(-c2cccc(Cl)c2)cc1 426571574 HGHUDIJLLTVPKC-UHFFFAOYSA-N 317.816 4.116 0 50 DIAA Cc1ccc(CN(C(=O)c2cccc3cc[nH]c23)C2CC2)s1 952982198 VTVQPANKJYWSCU-UHFFFAOYSA-N 310.422 4.343 0 50 DIAA Cc1ccc2ncccc2c1-c1nccn1[C@@H]1CCC[C@H](CO)C1 1857720244 KXMYTOUQUZYICD-JKSUJKDBSA-N 321.424 4.130 0 50 DIAA Cc1ccc(COc2ccc(Br)cc2C=O)cc1 453504 ZWRFEPQHOCGTPI-UHFFFAOYSA-N 305.171 4.149 0 50 DIAA COc1ccc(C(C)=O)cc1COc1cccc2cccnc12 614154 IZIJGLUSYWIJOI-UHFFFAOYSA-N 307.349 4.025 0 50 DIAA CCNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12 2774520 UZXKWIBHDMHSKW-UHFFFAOYSA-N 320.392 4.050 0 50 DIAA CCC(=O)N1CCO[C@H]1C(C)(C)C=C=C(C)CCC=C(C)C 3127906 FOTVAGTUCCEUNZ-MCEAHNFKSA-N 305.462 4.455 0 50 DIAA biogenic COc1ccc(OC)c(/C=C/c2ccc3cccc(O)c3n2)c1 4003819 ORRNBTKBERNSMC-VQHVLOKHSA-N 307.349 4.128 0 50 DIAA CCc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 6830241 WOMOMBIUFNFIIE-UHFFFAOYSA-N 317.201 4.051 0 50 DIAA CCN(CC)C(=O)[C@H](C)Sc1cc(C)c2cccc(C)c2n1 11907456 HBJPPOOBYKDHFZ-AWEZNQCLSA-N 316.470 4.201 0 50 DIAA Cc1c([C@@H](C)NC2CCCCC2)cnn1-c1ccc(F)cc1F 12315470 QARCTVPWRVOIIC-GFCCVEGCSA-N 319.399 4.442 0 50 DIAA COc1cccc([C@@H](C)NC(=O)c2c(Cl)cccc2Cl)c1 12383780 RCJKLSFMETULAY-SNVBAGLBSA-N 324.207 4.493 0 50 DIAA CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ncccc1C 13331725 KKVIUVCYBRYSFZ-HNNXBMFYSA-N 318.804 4.148 0 50 DIAA Cc1cc(C)c(N2C=[N+](C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1 43681908 SPZDFWKGLDHBCI-UHFFFAOYSA-N 323.504 4.441 0 50 DIAA CC1(C)Cc2cc(CN3CCC[C@H]3c3ccccn3)ccc2O1 72158542 PBROBYMVKLCIQJ-SFHVURJKSA-N 308.425 4.132 0 50 DIAA CC(C)n1ccnc1[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 95361206 NFBILJSQIMDUSO-HNNXBMFYSA-N 319.399 4.122 0 50 DIAA O=[N+]([O-])c1cc(C(F)(F)F)cc(Br)c1Cl 146054093 DDLCLMVGESNPBY-UHFFFAOYSA-N 304.449 4.030 0 50 DIAA Cc1cc(NC(=O)N[C@H]2CCOC(C)(C)C2)cc(C)c1Cl 408427282 NOLYXRRDNZWDBC-LBPRGKRZSA-N 310.825 4.036 0 50 DIAA O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc(O)cc1 409414514 TVHJBMOSZMVONV-UHFFFAOYSA-N 312.413 4.173 0 50 DIAA Cc1ccc(CCC(=O)Nc2cccc(CN3CCCC3)c2)cc1 828065474 JLEGNHXUXNXOJC-UHFFFAOYSA-N 322.452 4.162 0 50 DIAA C[C@H](CCc1cncc2ccccc12)Nc1ccc(CCO)cc1 866323239 GELDQQDUWFWXAU-MRXNPFEDSA-N 320.436 4.203 0 50 DIAA c1cc(NCc2noc(C3CCC3)n2)cc(-c2nccs2)c1 901487984 CTWZJDDFCZGPJL-UHFFFAOYSA-N 312.398 4.073 0 50 DIAA O=C(OCc1ccncc1Cl)[C@H]1CC[C@@H](n2cccc2)CC1 2325769415 TVNNDNYQLLLCHH-OTVXOJSOSA-N 318.804 4.011 0 50 DIAA C[C@@H](NCC1(c2ncccc2F)CC1)c1ccc2cccnc2c1 2325787695 PTVBJQAHUGTUII-CQSZACIVSA-N 321.399 4.151 0 50 DIAA Cc1ccccc1C[C@H](CO)CN[C@H](C)c1ccccc1Cl 2325842170 QARXYKNGFCMLGW-CVEARBPZSA-N 317.860 4.150 0 50 DIAA CC[C@@H]1CCCN1Cc1ccc(-c2ccc(C(=O)NC)cc2)cc1 2325865079 LXCHTNOKHODTRS-HXUWFJFHSA-N 322.452 4.088 0 50 DIAA Cc1c(C)c2ccc(O[C@H](C)C(=O)c3ccccc3)cc2oc1=O 82536 CAYRRGRUGPCPSI-CQSZACIVSA-N 322.360 4.060 0 50 DIAA Cc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1 455302 RPCQODHAUDIBQG-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA C[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1Br 13746062 FRKJRKPEXLHWHR-PWSUYJOCSA-N 311.223 4.149 0 50 DIAA O=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 19205119 KNAZIYPYZIIYCN-UHFFFAOYSA-N 307.393 4.401 0 50 DIAA COc1ccc(-c2ccc(C(=O)O)cc2C)cc1C(F)(F)F 65355127 AJGHDILPTDNSRJ-UHFFFAOYSA-N 310.271 4.388 0 50 DIAA in-vitro Cc1ccccc1-c1nc(-c2cccs2)c(CC(=O)O)s1 71770880 LRNKEPJSNVLJMT-UHFFFAOYSA-N 315.419 4.474 0 50 DIAA COCCN(C(=O)Nc1cccc(Cl)c1)[C@H]1CCC[C@@H]1C 225437920 HXADEOUVCSFKGW-WFASDCNBSA-N 310.825 4.009 0 50 DIAA O=C(CC[C@@H]1CCOC1)N1CCCC[C@H]1c1cccc(Cl)c1 240321537 FAEICZMTTPJEJX-PBHICJAKSA-N 321.848 4.210 0 50 DIAA Cc1cccnc1-c1noc(C[C@H]2CCCc3ccccc32)n1 329564390 KCJRDMMCXHWBPG-OAHLLOKOSA-N 305.381 4.103 0 50 DIAA Cc1noc(C)c1CCC(=O)N1CC2(CCCCC2)[C@@H]1C(C)C 458182093 ILZMHULGAAHYPX-SFHVURJKSA-N 318.461 4.041 0 50 DIAA Cc1cc(N2CCC[C@@H]3C[C@H]32)c2cc(OC(F)F)ccc2n1 1875328167 CGXJKEUTPNTRBI-IAQYHMDHSA-N 304.340 4.133 0 50 DIAA Fc1cccc(NCc2cc(CN3CCCCC3)cs2)c1 1908500310 YQDLPHNBGMJYDV-UHFFFAOYSA-N 304.434 4.485 0 50 DIAA c1ccc(OCc2ccncc2)c(CN2C[C@@H]3CCCCC[C@@H]32)c1 2325720182 CRPIBFYNMRXDKA-ICSRJNTNSA-N 322.452 4.425 0 50 DIAA CC(C)(C)c1cncc(COc2nnc(-c3ccccc3)o2)c1 2325772396 MWXNCSKOEOJZFC-UHFFFAOYSA-N 309.369 4.008 0 50 DIAA CC(C)c1ccncc1NC(=O)[C@@H]1Cc2ccc(Cl)cc21 2325794668 MISKMINKHDFUJQ-OAHLLOKOSA-N 300.789 4.137 0 50 DIAA Cc1ncc(NC(=O)c2ccc(CC3CC3)s2)cc1Cl 2325853041 BEIUZXHCEPQBSO-UHFFFAOYSA-N 306.818 4.310 0 50 DIAA Cc1cc(NC(=O)NC[C@H]2C[C@@]23CC3(F)F)cc(C)c1Cl 2325865299 WUISLHGJJHQUKW-QMTHXVAHSA-N 314.763 4.124 0 50 DIAA CCO[C@@H](C)c1ccc(-c2ccc(CN(C)C)cc2CO)cc1 2356146451 HILSIVTYUDOMFI-HNNXBMFYSA-N 313.441 4.005 0 50 DIAA O=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12 78056 BQCRUIDKXQZWMN-UHFFFAOYSA-N 314.182 4.265 0 50 DIAA CSc1ccccc1NC(=O)c1cccc(Br)c1 134714 NOFBUJVWWZGPFN-UHFFFAOYSA-N 322.227 4.423 0 50 DIAA Cc1ccc(C(=O)NCCC2=CCCCC2)cc1Br 142646 NFJHWNSIKXSSAT-UHFFFAOYSA-N 322.246 4.378 0 50 DIAA CC(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12 148067 GCWJVVWFDHTXFI-UHFFFAOYSA-N 318.398 4.179 0 50 DIAA CCOc1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)cc1 2738248 RJFAMQLSVJIZQQ-UHFFFAOYSA-N 307.349 4.307 0 50 DIAA CO[C@]1(C)C[C@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1 4212731 ZGFASEKBKWVCGP-QRWLVFNGSA-N 322.360 4.070 0 50 DIAA biogenic,in-man COc1ccccc1NC(=O)c1ccccc1SC(C)C 8041314 KTLRDKGBMLYMSM-UHFFFAOYSA-N 301.411 4.448 0 50 DIAA Cc1ccccc1CN[C@H](C)c1cnc(-c2ccncc2)nc1C 14970096 JUPLYLLFDDXGFD-OAHLLOKOSA-N 318.424 4.006 0 50 DIAA COc1cccc2c(C)cc(NCCc3cccc(F)c3)nc12 23634620 ANQAJVNMVCZISD-UHFFFAOYSA-N 310.372 4.346 0 50 DIAA COc1ccc2nc(C(F)(F)F)cc(Br)c2c1 38537318 IVMJQGFGIGPEPH-UHFFFAOYSA-N 306.081 4.025 0 50 DIAA in-vitro C[C@H](c1ccccn1)N(C)Cc1ccc(-c2ccccn2)cc1 65409953 PYYXVYPNICFOBE-MRXNPFEDSA-N 303.409 4.337 0 50 DIAA c1ccc2oc(-c3ccc([C@@H]4NCCc5[nH]cnc54)cc3)cc2c1 67856564 SIKHYYOABULYDL-IBGZPJMESA-N 315.376 4.058 0 50 DIAA CC(C)c1ccccc1NC(=O)[C@H](C)Sc1ccncc1 119292403 PABXACUKPAJJHE-ZDUSSCGKSA-N 300.427 4.324 0 50 DIAA COc1ccc2cc(NC(=O)[C@H](C)c3ccsc3)ccc2n1 119431338 FUWSVXZQJATSIK-LLVKDONJSA-N 312.394 4.047 0 50 DIAA COCc1cccc(NC(=O)[C@@]2(C)CCCc3ccccc32)c1 153921227 WECXXGKCFDADIT-FQEVSTJZSA-N 309.409 4.066 0 50 DIAA COc1ccsc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 239654060 BMPQTLURANLRDH-AULYBMBSSA-N 321.829 4.086 0 50 DIAA CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1cccc(Cl)c1Cl 248087836 SXXGGFSUGFMPFD-APHBMKBZSA-N 314.256 4.291 0 50 DIAA Cc1nc2c(C)cc(-c3cccc([C@H](C)N4CCCC4)c3)cn2n1 426690725 RQZKVHYUZKJZOP-HNNXBMFYSA-N 320.440 4.170 0 50 DIAA CCCO[C@@H]1CCCN(C(=O)c2cccc(-c3ccccc3)c2)C1 952962354 DYAKBVZNNODJHP-HXUWFJFHSA-N 323.436 4.385 0 50 DIAA CCN(CC)c1nc(-c2cccc(OC)c2)nc2ccccc12 1306915405 CHDJADMNOVNHBS-UHFFFAOYSA-N 307.397 4.152 0 50 DIAA Fc1cc(Cl)cnc1NCC1(N2CCCCC2)CCCC1 1506412630 ZTFZONKTUFEVTJ-UHFFFAOYSA-N 311.832 4.085 0 50 DIAA CC(C)(C)[C@H]1CN(Cc2ccncc2)C[C@@H](c2ccccc2)O1 1529138601 FZECSQUILIWPJB-RBUKOAKNSA-N 310.441 4.070 0 50 DIAA O=C(O)CCCN(Cc1cccc(Cl)c1)CC1C[C@H]2C[C@@H]2C1 1616035654 BLFCUDSLZDPKPF-HOTGVXAUSA-N 321.848 4.053 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cccc(Cl)c1C)C2 1704342129 HZCLJFIPNHECRZ-SJLPKXTDSA-N 321.848 4.070 0 50 DIAA O=C(Nc1ccc2n[nH]cc2c1)N[C@@H]1CC[C@@H](c2ccccc2)C1 1776002228 BGOXCCFXRUVRJJ-GDBMZVCRSA-N 320.396 4.021 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(c1nc3ccccc3s1)C2 2356144589 FDQLPIBWRZGSRS-NVXWUHKLSA-N 302.443 4.082 0 50 DIAA c1ccc(-c2ccc(Oc3cc(-n4cccn4)ncn3)cc2)cc1 209702 SJKNOZWDQQVNJI-UHFFFAOYSA-N 314.348 4.122 0 50 DIAA CC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 211984 OPTVLYVLLNEJFF-LJQANCHMSA-N 324.811 4.315 0 50 DIAA C[C@@H](NC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1 319292 BSBKUBHPGZTEOE-OAHLLOKOSA-N 302.377 4.240 0 50 DIAA O=C(Nc1nc2ccc(F)cc2s1)c1cc2ccccc2o1 1235412 LFUHALPSLAJJSD-UHFFFAOYSA-N 312.325 4.434 0 50 DIAA CCCOc1ccc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1 1777981 CLHOLHMGLHWWSU-WSYSLRRZSA-N 309.409 4.366 0 50 DIAA Cc1ccc([C@H](C)NC(=O)c2c(-c3ccccc3)noc2C)cc1 13327676 KZAWUNBFEWRAHI-AWEZNQCLSA-N 320.392 4.449 0 50 DIAA CC(=O)N(C(C)=O)c1ccc2c(c1)c(-c1ccccc1)c(C)n2C 23549912 JTHQZSMYXHEIDU-UHFFFAOYSA-N 320.392 4.053 0 50 DIAA COc1ccc(-c2n[nH]cc2-c2[nH]cnc2-c2ccccc2)cc1 67689332 WBAAVZFMTNXVLH-UHFFFAOYSA-N 316.364 4.142 0 50 DIAA Cc1ccc(-c2nccn2[C@@H](C)c2nccs2)c(C)c1F 67786788 QHKRRGVIVQEFKL-LBPRGKRZSA-N 301.390 4.372 0 50 DIAA Fc1cccc(F)c1CC[C@@H]1CCCN(c2nccs2)C1 72477387 WNSQKRSGSFYMSP-LBPRGKRZSA-N 308.397 4.271 0 50 DIAA CCOC[C@H]1CCCN1C(=O)Nc1cccc(-c2ccccc2)c1 95529521 LAORTXHWEWNHFZ-LJQANCHMSA-N 324.424 4.386 0 50 DIAA C[C@@H](NC(=O)c1ccccc1Br)[C@@H]1C[C@H]2CC[C@H]1C2 101898351 IGMNBLIBHADVHT-UHXUPSOCSA-N 322.246 4.004 0 50 DIAA CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(Cl)cc1Cl 248026281 MFCPDRXLSFEJIH-FVQBIDKESA-N 314.256 4.291 0 50 DIAA Cc1oc(-c2cccs2)nc1CC(=O)N1CCCCCCC1 298070701 BWSWIEBUEOJORC-UHFFFAOYSA-N 318.442 4.047 0 50 DIAA Cc1nc(C(=O)N[C@@H](c2ccccc2F)C2CCCC2)c(C)o1 645758838 OXGAQOMZPLTIAG-QGZVFWFLSA-N 316.376 4.092 0 50 DIAA CCc1ccc(OCC(=O)Oc2ccc(Cl)cc2C)cc1 122558 NTCLLAWGKWQUHA-UHFFFAOYSA-N 304.773 4.195 0 50 DIAA COc1cccc(C(=O)Nc2ccc(Br)cc2C)c1 284714 WXHLHCTUZRRKCS-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA O=C1N[C@@H](C(c2ccccc2)c2ccccc2)Nc2ccccc21 410296 VGFYVSKJJROGRL-FQEVSTJZSA-N 314.388 4.000 0 50 DIAA O=C(Nc1ccc(Br)cc1F)NC1CCCCC1 461491 DTXUBWKKTKBOMD-UHFFFAOYSA-N 315.186 4.042 0 50 DIAA CC(C)c1cc2c(s1)N[C@H](c1ccc(Cl)cc1)NC2=O 2735903 GAWRTTHGIIKTSM-CYBMUJFWSA-N 306.818 4.379 0 50 DIAA c1ccc(Oc2ccc(CN3CC(c4ccncc4)C3)cc2)cc1 72172515 ZOCGSZHCJHDKMJ-UHFFFAOYSA-N 316.404 4.473 0 50 DIAA C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H]2CC[C@H]1C2 101508080 PUADRQDIQCVJJS-JNUZGBDPSA-N 301.474 4.144 0 50 DIAA C[C@@H]1CC[C@H](OC(=O)NC(C(F)(F)F)C(F)(F)F)C[C@H]1C 102061652 SZSOGTRGOFUSDT-PRJMDXOYSA-N 321.261 4.031 0 50 DIAA CCCCc1noc(CN2C[C@@H](c3ccccc3C)C[C@@H]2C)n1 170634528 QBDSAVMMAINTCS-HOTGVXAUSA-N 313.445 4.099 0 50 DIAA CSc1ccccc1C(=O)Nc1cnccc1OC(C)(C)C 179293397 FIUJLNHCDRYUMO-UHFFFAOYSA-N 316.426 4.233 0 50 DIAA FC(F)COc1cccc(CN[C@@H]2CCCc3occc32)c1 192980500 XZOJXMCYDIQQKM-OAHLLOKOSA-N 307.340 4.091 0 50 DIAA CCNc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1 263639977 QTCGDBOZDCQNQE-UHFFFAOYSA-N 307.728 4.309 0 50 DIAA CC(C)c1ccccc1-c1nc(-c2ccc3nc(O)oc3c2)no1 1875354047 PCWZNJNRJBSMLA-UHFFFAOYSA-N 321.336 4.374 0 50 DIAA Cc1nnc(Cc2cccc(-c3ccc4c(c3)C(=O)CCC4)c2)o1 2325778036 YPSZTHJWYUGEDG-UHFFFAOYSA-N 318.376 4.155 0 50 DIAA Cc1nc2c([nH]1)[C@@H](C(=O)Nc1ccc(-c3ccco3)cc1)CCC2 2325806333 HNDZNKRZARFLJM-HNNXBMFYSA-N 321.380 4.037 0 50 DIAA CC1(C)C(=O)O[C@H](c2ccc(Cl)cc2Cl)C(C)(C)C1=O 34815 HUDUDZSTVFEACU-LLVKDONJSA-N 315.196 4.213 0 50 DIAA Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2ccccc2)n1 154640 LRGPGWYXQMQPLR-UHFFFAOYSA-N 311.772 4.086 0 50 DIAA CSc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1 207666 FGOJRDLAYKJAMQ-UHFFFAOYSA-N 318.530 4.249 0 50 DIAA OC[C@@H](CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12 395217 WGBUYPUFZUPNQF-OAHLLOKOSA-N 304.393 4.358 0 50 DIAA in-vitro O[C@H]1CCCC[C@@H]1CN(Cc1ccccc1)Cc1ccccc1 1225617 LXRYGMJORBWRRO-RTWAWAEBSA-N 309.453 4.240 0 50 DIAA COC(=O)c1sccc1OCc1c(Cl)cccc1Cl 1396994 ILGCNYRKWWXTDO-UHFFFAOYSA-N 317.193 4.421 0 50 DIAA CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 4842503 MYOVPAUHWKYTTH-UHFFFAOYSA-N 300.745 4.415 0 50 DIAA CCCOC(=O)c1c(N)sc2c1CC[C@@H](c1ccccc1)C2 5793531 HKADFWPBULFOMU-CYBMUJFWSA-N 315.438 4.170 0 50 DIAA Cc1ccc(CNC(=O)c2oc3c(F)cccc3c2C)s1 12836736 KYVPYZBYYHPDKD-UHFFFAOYSA-N 303.358 4.180 0 50 DIAA COc1cccc(CN2CCC3(C=Cc4ccccc43)CC2)c1 16662504 QETSFZWGVKWGGP-UHFFFAOYSA-N 305.421 4.256 0 50 DIAA O=C(c1cc(C2CC2)on1)N1CCC[C@H]1c1ccccc1Cl 21791582 QOBBEEMNKKWFFH-HNNXBMFYSA-N 316.788 4.183 0 50 DIAA CN(Cc1c(Cl)cccc1Cl)C[C@@H](O)c1ccccc1 23280802 WWWWGISDIGKKEN-MRXNPFEDSA-N 310.224 4.159 0 50 DIAA Clc1cccc(Cl)c1OCc1nc(-c2ccccn2)no1 72145131 YWXFNMVFXQEKFP-UHFFFAOYSA-N 322.151 4.017 0 50 DIAA O=C(c1cc(Br)cc(C(F)(F)F)c1)C(F)(F)F 100487981 QRJHPNQWXZHJLT-UHFFFAOYSA-N 321.014 4.213 0 50 DIAA in-vitro CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@H](C=O)c1ccccc1-2 139914788 PFKPDBHNJOLBNP-KRWDZBQOSA-N 309.365 4.345 0 50 DIAA C[Si](C)(C)[C@H]1[C@H](C(=O)O)C1(c1ccccc1)c1ccccc1 169828938 WQBLOXHZIPKHPI-SJORKVTESA-N 310.469 4.396 0 50 DIAA c1cc(NCc2nc(C3CCC3)no2)cc(-c2nccs2)c1 901488904 HKPWJRSLAFXRSE-UHFFFAOYSA-N 312.398 4.073 0 50 DIAA Cc1cc(C=C2CC(C(=O)OC(C)(C)C)C2)cc2cn(C)nc12 1875358098 JFVFBTMQRHAQJT-UHFFFAOYSA-N 312.413 4.017 0 50 DIAA Cc1cc([C@@H](C)NC[C@H](CO)Cc2ccccc2C)c(C)s1 2325742199 KIHKPAIPESGLAI-NVXWUHKLSA-N 317.498 4.175 0 50 DIAA O[C@H]1CC[C@H](CSc2nnc(-c3ccc(Cl)cc3)o2)CC1 2325789564 XRSZLDGLBBRTON-MJHDQNEOSA-N 324.833 4.033 0 50 DIAA C[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 184891 ORRNZIMGAGYDTA-LLVKDONJSA-N 324.207 4.250 0 50 DIAA CCOc1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1 314987 ORWUCDFSZHIGLQ-FMIVXFBMSA-N 301.773 4.391 0 50 DIAA Cc1ccccc1NC(=O)Nc1ccccc1Br 2886130 ZZGDHLONRSGMOB-UHFFFAOYSA-N 305.175 4.402 0 50 DIAA O=C(c1cc2ccccc2o1)N1CCC[C@H](c2ccccc2)C1 2972796 IPFNNOQZDKRSPK-KRWDZBQOSA-N 305.377 4.453 0 50 DIAA O=C(COC(=O)c1ccco1)c1ccc(C2CCCCC2)cc1 2996874 ZRMQVLIMCIYFSJ-UHFFFAOYSA-N 312.365 4.367 0 50 DIAA CCCCNCCCOc1ccc(Cl)cc1Br 3001215 QKGBIRQLPFDNQG-UHFFFAOYSA-N 320.658 4.261 0 50 DIAA CCOc1ccc(/C=C\C(=O)N2c3ccccc3C[C@H]2C)cc1 4646421 QXOBDQCKYXLLLA-VSKPTYQZSA-N 307.393 4.076 0 50 DIAA COCc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1 20998978 HWFGAWRFLUBUOI-UHFFFAOYSA-N 318.417 4.184 0 50 DIAA CC(C)CN(C/C=C/c1ccccc1)C(=O)CC1CCOCC1 55053957 FZIPGUUKDXIFNJ-RMKNXTFCSA-N 315.457 4.001 0 50 DIAA CC[C@H](Nc1cc(C)nc(-c2ccccc2)n1)c1ccccn1 65490177 DKHANNSDEWEKKK-INIZCTEOSA-N 304.397 4.410 0 50 DIAA COc1ccc([C@@](C)(O)[C@H](c2ccccc2)c2ccccn2)cc1 71770115 BXKIRTKHKOFCQJ-NHCUHLMSSA-N 319.404 4.130 0 50 DIAA Fc1ccc(N2CCCN(c3ccc4ccccc4n3)CC2)cc1 77485577 NFUXZVBOJYQGKB-UHFFFAOYSA-N 321.399 4.091 0 50 DIAA CSc1ccccc1-c1ncccc1C(=O)N1C[C@H]2CC[C@@H]1C2 97815016 WNPDHOSMATXOBS-UONOGXRCSA-N 324.449 4.095 0 50 DIAA Fc1ccc(CN2CCC[C@@H](c3ccncc3)C2)c(Cl)c1 241946720 UNKNHESEVWMSHB-CQSZACIVSA-N 304.796 4.254 0 50 DIAA Cc1ccc(-c2cc3nc(Cc4ccccc4)cc(O)n3n2)cc1 334161105 TXFDBNMVOUKMPG-UHFFFAOYSA-N 315.376 4.001 0 50 DIAA O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc2c1oc1ccccc12 828870086 SQVCSIJHPKHWSL-ZSHCYNCHSA-N 307.393 4.074 0 50 DIAA Cc1ccc2c(C)cc(N3CC(c4ccccn4)C3)nc2c1C 1704325755 MURFOWHHQRLAGK-UHFFFAOYSA-N 303.409 4.159 0 50 DIAA COc1cccc2c1CCC[C@H]2c1ccc(N2CCOCC2)cc1 1772703802 ZTZPFJFWIPFLRR-SFHVURJKSA-N 323.436 4.000 0 50 DIAA FC(F)c1cc(CN[C@@H]2CCCc3c2[nH]c2ccccc32)no1 1775986638 FNGSMABPEALDAI-CQSZACIVSA-N 317.339 4.261 0 50 DIAA COc1ccc(NC(=O)c2csc3ccccc23)cc1OC 1051990 RANPJRPPADOVOG-UHFFFAOYSA-N 313.378 4.171 0 50 DIAA OCc1cn(-c2ccccc2Cl)nc1-c1ccc(Cl)cc1 2544762 KUSZXGBAHAFDPN-UHFFFAOYSA-N 319.191 4.338 0 50 DIAA CCc1ccc([C@@H](C)NC(=O)CCc2ccc(OC)cc2)cc1 2760124 ZBVNUGGXQQLCQM-OAHLLOKOSA-N 311.425 4.068 0 50 DIAA CC(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1 12138444 AECUVBZDTNEDEQ-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA Cc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1 15010852 KPQUFUYIBDYCQT-WJDWOHSUSA-N 309.390 4.232 0 50 DIAA O=Cc1ccc(C2=CC3=C[C@H](c4ccc(C=O)[nH]4)CC[C@H]3CC2)[nH]1 25758530 GLYNAPMHXIUNBZ-UONOGXRCSA-N 320.392 4.265 0 50 DIAA CCC(CC)c1cc(CN[C@@H]2CCc3ccc(OC)cc32)on1 121148674 HVNFTSIWHXOXCN-GOSISDBHSA-N 314.429 4.364 0 50 DIAA Cc1occc1CNc1nc(-c2cccnc2)nc2ccccc12 170591681 METZDUKQEKGPDU-UHFFFAOYSA-N 316.364 4.205 0 50 DIAA Cc1cnc(NCc2cccs2)nc1NCc1cccs1 170651740 QLNDPXAUITYPSX-UHFFFAOYSA-N 316.455 4.132 0 50 DIAA COCCC[C@H](C)C(=O)N1CCC[C@H]1c1cccc(C)c1C 182027825 XMNNVZGQCDBLKU-YJBOKZPZSA-N 303.446 4.030 0 50 DIAA O=C(c1cc(C2CC2)on1)N1C[C@H]2CCCC[C@]21c1ccccc1 240412815 FNZZBNCPSHJCJP-UZLBHIALSA-N 322.408 4.094 0 50 DIAA CC[C@H](Nc1cc([C@H]2C[C@H](N)C2)nc(C2CC2)n1)c1ccccc1 244874828 XHVUDCYCEKNUEY-ULQDDVLXSA-N 322.456 4.122 0 50 DIAA COc1ccc(-c2cnn([C@H]3CCCCO3)c2)c2ccc(C)nc12 426627840 SXXJANDZDYTDRE-GOSISDBHSA-N 323.396 4.114 0 50 DIAA COc1cccc2ccc(-c3cc(Cl)c(O)cc3F)nc12 1245667600 KOJIBROFCIYSAD-UHFFFAOYSA-N 303.720 4.409 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(Cc1ccc(C)c(Cl)c1)C2 1704298775 KDYNSDCZOWFPDK-MSOLQXFVSA-N 307.865 4.430 0 50 DIAA C[C@@H](Cc1ccc(Cl)cc1)C(=O)OCCCc1ccncc1 2325705932 JUARNCXYCYIPDW-AWEZNQCLSA-N 317.816 4.090 0 50 DIAA FC(F)(F)c1ccc(-c2ocnc2Cc2ccccc2)cn1 2356141670 LANKYKKPSUFBND-UHFFFAOYSA-N 304.271 4.346 0 50 DIAA COc1c(C)cc(Nc2cc(F)c(F)cc2C(=O)O)cc1C 2356157388 IFOGUCXSMJHNGX-UHFFFAOYSA-N 307.296 4.032 0 50 DIAA O=c1c(Oc2ccccc2)c(C(F)(F)F)oc2cc(O)ccc12 42148 FDXSCZFRCZEOGP-UHFFFAOYSA-N 322.238 4.310 0 50 DIAA COc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2)cc1OC 62333 ATRDRQNQCQXGPL-ONNFQVAWSA-N 317.772 4.009 0 50 DIAA biogenic C[C@H](NC(=O)COc1ccccc1C(C)(C)C)c1ccccc1 133642 GUIRAYYSKSYDHY-HNNXBMFYSA-N 311.425 4.240 0 50 DIAA O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1F 452488 LOKKJVOXBOPQNR-UHFFFAOYSA-N 309.793 4.351 0 50 DIAA CC(=O)c1cccc(NC(=O)N[C@H]2CCCc3ccccc32)c1 609467 IBEOJERZIUVMDN-SFHVURJKSA-N 308.381 4.088 0 50 DIAA C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccncc1 611413 AEIKCMFXPQGJLK-VIFPVBQESA-N 310.184 4.271 0 50 DIAA Cc1ccc(NC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cc1 2762997 RTIQJCBODSTKMX-UHFFFAOYSA-N 324.359 4.023 0 50 DIAA Cc1ccc(SCC(=O)Nc2cc(Cl)ccc2O)cc1 2881628 GBFXRMCQQYQENK-UHFFFAOYSA-N 307.802 4.085 0 50 DIAA COc1cccc(OCCOc2ccccc2C(C)(C)C)c1 2984120 BUBJVTSBPSBWKK-UHFFFAOYSA-N 300.398 4.451 0 50 DIAA CCC(=O)Nc1cccc(NC(=O)c2ccc(C(C)C)cc2)c1 2986137 HFVWWPOAADKOPM-UHFFFAOYSA-N 310.397 4.411 0 50 DIAA CC(=O)c1cccc(OCCCCN2C[C@@H](C)C[C@H](C)C2)c1 4842762 HXBFXVRDQYUEQL-HOTGVXAUSA-N 303.446 4.026 0 50 DIAA Cc1cc(O[C@@H](C)c2nc(-c3cccnc3)no2)ccc1Cl 4869034 QPRYLJNNKJFJEL-NSHDSACASA-N 315.760 4.233 0 50 DIAA CCc1ccc(-c2c(-c3ccccc3)ncn2Cc2ncc[nH]2)o1 65410020 STYJKCHIYSMDFZ-UHFFFAOYSA-N 318.380 4.144 0 50 DIAA COc1ccccc1[C@@](C)(O)[C@@H](c1ccccc1)c1ccccn1 71767112 MDTYMWYKVDDFPJ-LEWJYISDSA-N 319.404 4.130 0 50 DIAA CCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C 77301400 MCXWUHMDAJQKBI-UHFFFAOYSA-N 306.402 4.237 0 50 DIAA in-vitro COc1ccc2c(c1)/C(=C/C=C1\Oc3ccccc3N1C)C=N2 334157089 INQKQTBZJRQPPY-HGNZRRGTSA-N 304.349 4.165 0 50 DIAA CC(C)OCCCC(=O)N1C[C@@H]2CCCC[C@]21c1ccccc1 374607974 WAQYTURDTKQWGW-ICSRJNTNSA-N 315.457 4.120 0 50 DIAA Cc1nn(C)c(C)c1-c1cc(C(C)(C)C)nc(-c2ccco2)n1 825290836 VIHKVALIFYBBRE-UHFFFAOYSA-N 310.401 4.051 0 50 DIAA COCc1cc(CN(C)[C@@H](C)c2cccs2)ccc1OC 1506420554 IVIBEYIZTORFAL-ZDUSSCGKSA-N 305.443 4.096 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cc(C)cc(Cl)c1)C2 1704305423 QEJJBQFOZVBTDI-AEFFLSMTSA-N 321.848 4.070 0 50 DIAA COc1ccc(/C=C/C(=O)Oc2ccc3ccccc3c2)cc1 458929 OLSDMMHLFMQBQZ-MDWZMJQESA-N 304.345 4.467 0 50 DIAA Nc1ccccc1Sc1ncc(C(F)(F)F)cc1Cl 1385646 YNEQBEJEISFMLI-UHFFFAOYSA-N 304.724 4.487 0 50 DIAA O=C(OCc1cc(-c2ccccc2)on1)c1cccc(Cl)c1 1394140 YLQXNTPXZLMWBA-UHFFFAOYSA-N 313.740 4.352 0 50 DIAA Cc1ccc(C)c(-c2csc(NC(=O)c3ccncc3)n2)c1 1791414 DCYFHCXAWLPHND-UHFFFAOYSA-N 309.394 4.074 0 50 DIAA COc1cccc(OCCCCOc2cccc3cccnc23)c1 2991065 UTCORDNBNXWOJD-UHFFFAOYSA-N 323.392 4.481 0 50 DIAA CCOc1ccccc1-c1cc(C(=O)O)c2cc(C)ccc2n1 4227680 IGCJSVUVADETMP-UHFFFAOYSA-N 307.349 4.307 0 50 DIAA Cc1c(CNc2nccc(-c3cccnc3)n2)oc2ccccc12 97436910 QEEOCXDLMITWDK-UHFFFAOYSA-N 316.364 4.205 0 50 DIAA Cc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c(Br)c1 101634537 GBPRVFZFHHLXPS-SRVKXCTJSA-N 308.219 4.132 0 50 DIAA CCOc1ccc(CN[C@@H]2CCCNc3ccccc32)cc1F 170085045 UHSRESHHSGXHHV-GOSISDBHSA-N 314.404 4.261 0 50 DIAA C/C=C/c1ccc(Oc2c(F)c(F)nc(F)c2F)c(OC)c1 170660275 PHGTVKUHLDKQJE-ONEGZZNKSA-N 313.250 4.472 0 50 DIAA CO[C@@H](C)c1ccc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cc1 426471342 KEQUUIFPCWMRJO-AWEZNQCLSA-N 312.413 4.015 0 50 DIAA C[C@@H](CN1CC2(CC(F)C2)C1)c1ccc(C(F)(F)F)cc1 656693525 IZWXCWMLQAVHCJ-NSHDSACASA-N 301.327 4.243 0 50 DIAA CCCSCc1nnc2sc(-c3ccccc3Cl)nn12 1772491345 CYFBALKUZAKHJV-UHFFFAOYSA-N 324.862 4.149 0 50 DIAA C[C@@H]1CCCC[C@H]1Nc1ncnc2ccc(Br)cc12 140124 ZFIWOVALGLWODT-ZWNOBZJWSA-N 320.234 4.383 0 50 DIAA CCN(C(=O)c1ccccc1Br)c1ccccc1 292001 FWYAXCBWHIURMN-UHFFFAOYSA-N 304.187 4.116 0 50 DIAA CC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1 308187 KYTZHZKQDHKRAE-UHFFFAOYSA-N 321.471 4.086 0 50 DIAA CCC(=O)c1c(OCc2ccccc2)ccc2c(C)cc(=O)oc12 485807 SJIDCJHSYOPPFW-UHFFFAOYSA-N 322.360 4.273 0 50 DIAA biogenic C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCC1 613775 HVRUXTQWQJDFOI-AWEZNQCLSA-N 303.446 4.200 0 50 DIAA COc1cc(SC)ccc1C(=O)NC(C)(C)CC(C)(C)C 614994 YSSFUOHYVWZNHW-UHFFFAOYSA-N 309.475 4.362 0 50 DIAA CC(C)(C)c1cc(CO)c2cc(C(C)(C)C)cc(CO)c2c1 1200092 QNHNQYYCHJYTSS-UHFFFAOYSA-N 300.442 4.419 0 50 DIAA CCCCOc1cccc(/C=C2/N=C(c3ccccc3)OC2=O)c1 2850248 UHJWKPRFRKLLRN-NBVRZTHBSA-N 321.376 4.210 0 50 DIAA CCC(C)(C)C1CCC(NS(=O)(=O)c2cccs2)CC1 6850592 HPLUEEYLYLPUCN-UHFFFAOYSA-N 315.504 4.021 0 50 DIAA c1csc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1 13727861 LKAHKYKNCBDYHN-UHFFFAOYSA-N 323.406 4.063 0 50 DIAA COc1ccccc1NC(=O)N1CCC[C@@H]1c1cccs1 15837563 JZPYIQAPJHYHQK-CYBMUJFWSA-N 302.399 4.126 0 50 DIAA COc1ccc(CCNC(=O)Nc2cc(Cl)ccc2C)cc1 17054815 FJBTWDBMBBBYML-UHFFFAOYSA-N 318.804 4.021 0 50 DIAA Cc1cc(NCc2ccc(F)c(Cl)c2)n2nc(C)c(C)c2n1 72425576 GAMVIOJQURMTBA-UHFFFAOYSA-N 318.783 4.059 0 50 DIAA CC[C@](C)(NCc1ccc(OC)c(Cl)c1)c1nccs1 174419735 JUUIGEHJBAFNJQ-HNNXBMFYSA-N 310.850 4.220 0 50 DIAA C[C@H](NC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1 214476305 CYXYDKSECKOTHS-VIFPVBQESA-N 305.296 4.171 0 50 DIAA COc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1ccccc1 248245188 LKYUAUFZPFYKFQ-FHWLQOOXSA-N 321.420 4.162 0 50 DIAA C[C@@]1(CO)[C@@H]2[C@H]3CC[C@H]4[C@@H]3[C@@H]3[C@@H]2[C@@H]2[C@H]5[C@H]6[C@H](CC[C@@]6(C)[C@@H]4[C@@]53C)[C@H]21 257359317 ZOJXASUZKZYQPH-OEKVEOECSA-N 324.508 4.061 0 50 DIAA C[C@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2cccc2)c1 356892194 LAMNCWIJIVHMSF-INIZCTEOSA-N 316.404 4.064 0 50 DIAA CCN(C)Cc1cccc(CN[C@@H](C)c2ccncc2Cl)c1 421826890 VFVPENBGUIRUNL-AWEZNQCLSA-N 317.864 4.038 0 50 DIAA O=C(c1cccnc1/C=C/C1CCCCC1)N1C[C@H]2CC[C@@H]1C2 426517708 YPBJCIRYIKJLCJ-DMFQBTPQSA-N 310.441 4.300 0 50 DIAA c1ccc(-c2nc(NC3CCCCC3)cc(-n3cccn3)n2)cc1 209714 QHMIBTWECGIEHP-UHFFFAOYSA-N 319.412 4.074 0 50 DIAA Cc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1 439348 JLIOZTSQXREISZ-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA CCC(=O)Nc1ccc(NC(=O)c2cccc3ccccc23)cc1 444450 LDLGADIUIRTGJZ-UHFFFAOYSA-N 318.376 4.441 0 50 DIAA C[C@H](Oc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 449814 NTSZCBNHKYZDJK-NSHDSACASA-N 309.287 4.111 0 50 DIAA COc1cccc(C(=O)N[C@@H](c2ccccc2)C2CCCC2)c1 620372 DRNGAFVGHKPDKJ-IBGZPJMESA-N 309.409 4.357 0 50 DIAA c1ccc(N(Cn2nnc3ccccc32)c2ccccc2)cc1 1723409 JHTBDSXEVYRGNP-UHFFFAOYSA-N 300.365 4.227 0 50 DIAA biogenic COc1cccc(/C=C/C(=O)Nc2cccc(Cl)c2)c1OC 3548356 MXMRUWPLNAUCPJ-MDZDMXLPSA-N 317.772 4.009 0 50 DIAA Cc1ccc(SCC(=O)c2c(C)nc3cc(C)ccn23)cc1 4003149 VEWDYHAEZOYWLC-UHFFFAOYSA-N 310.422 4.235 0 50 DIAA CCC(CC)n1ncc(C)c1NC(=O)c1c(F)cccc1F 55036091 DCGYXODVCWQSBA-UHFFFAOYSA-N 307.344 4.083 0 50 DIAA Clc1ccc(CN2CCN(c3ccccc3)CC2)cc1Cl 55543259 QSCKRIOCCBLEHY-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC[C@@H]1c1cccnc1 73080662 CBUHXEHBZSLNKW-WRUMOOJNSA-N 324.468 4.352 0 50 DIAA Cc1cc(C)c2[nH]c(C(=O)N(C)Cc3ccnc(C)c3)c(C)c2c1 91380754 PWLGOAZCZFHOGF-UHFFFAOYSA-N 321.424 4.069 0 50 DIAA CCc1cccc(C)c1NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1 120349277 OTHXYCBZWKARLK-UHFFFAOYSA-N 323.371 4.339 0 50 DIAA CN(C(=O)CCc1ccc2[nH]ccc2c1)[C@@H]1CCc2ccccc21 179705667 UMSBITCIJLTMRC-HXUWFJFHSA-N 318.420 4.246 0 50 DIAA Cc1nc(NCC2CC2)sc1-c1ccn(-c2ccccc2)n1 200587256 XBUPQOMMNOQGJV-UHFFFAOYSA-N 310.426 4.126 0 50 DIAA Cc1ccccc1[C@H]1C[C@@H](C)N(CC[C@@H](O)c2ccccc2)C1 241515600 OGKSXUYCCKUANP-SLYNCCJLSA-N 309.453 4.297 0 50 DIAA O=C(CC1CCC(C(F)(F)F)CC1)N1CCC[C@@H](C2CC2)C1 378132367 QANDTDUGUAIAQI-HNFVBEJKSA-N 317.395 4.394 0 50 DIAA CC[C@]1(C)CCCN(C(=O)c2cc(C)c(Br)o2)C1 1465405581 DXFAQJURCKHCRJ-CQSZACIVSA-N 314.223 4.003 0 50 DIAA CCOC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OCC 141075 POLOULHEBXOTJL-UHFFFAOYSA-N 319.382 4.160 0 50 DIAA COc1ccc(CCCC(=O)Nc2ccc(Cl)cc2)cc1 302203 JXYWZQQLXPXMGD-UHFFFAOYSA-N 303.789 4.310 0 50 DIAA Cc1ccc(OCCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 319217 PDOVTFSFPMBDDK-UHFFFAOYSA-N 323.314 4.421 0 50 DIAA COC(=O)c1c(NC(=O)CCC2CCCC2)sc(C)c1C 376014 LZMSGIXSRSSWCI-UHFFFAOYSA-N 309.431 4.060 0 50 DIAA Brc1cccc(-c2nc(-c3ccccc3)no2)c1 445955 WBNZXTIQUDCKDG-UHFFFAOYSA-N 301.143 4.166 0 50 DIAA Cc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)C(C)C 555821 ORHMFZMJKJUINT-UHFFFAOYSA-N 305.381 4.200 0 50 DIAA CC(=O)N1N=C(c2cccs2)C[C@@H]1c1c(F)cccc1Cl 1077282 DNGMUGINNDZSDR-CYBMUJFWSA-N 322.792 4.238 0 50 DIAA CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1 1695991 BHKLONWXRPJNAE-UHFFFAOYSA-N 304.386 4.133 0 50 DIAA biogenic,in-vitro CCc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1 4199062 DZXVFHWLACRDDI-UHFFFAOYSA-N 300.490 4.089 0 50 DIAA COc1cccc2c(C)cc(N(C)CCc3ccccc3)nc12 23550212 AKXDFYCYXZFXGM-UHFFFAOYSA-N 306.409 4.231 0 50 DIAA O=C(O)c1ccc(-c2cccc(-c3ccc(C(=O)O)cc3)c2)cc1 26256062 KFHMRRYUOBRPAA-UHFFFAOYSA-N 318.328 4.417 0 50 DIAA Cc1ccnc(C[C@H](C)N(C)Cc2cc(-c3ccccc3)no2)c1 216033438 ONRWTDBJTHHFKA-INIZCTEOSA-N 321.424 4.108 0 50 DIAA CCC(C)(C)C1CCC(NC(=O)CCc2nc(C)cs2)CC1 225506050 KIPLMSGHSGYHCA-UHFFFAOYSA-N 322.518 4.495 0 50 DIAA Cc1c(C(=O)N2CCCC[C@H]2CCc2cccs2)ccn1C 426707530 WPXQMYYVEXIQJQ-HNNXBMFYSA-N 316.470 4.023 0 50 DIAA O=C(Nc1ccccc1)[C@@H]1C[C@@H]1c1ccc(Br)cc1 494984267 NGCIJWRNFUPBIV-HUUCEWRRSA-N 316.198 4.191 0 50 DIAA Cc1cc(-c2cccc(C(=O)N3CCCCCC3)c2)c(O)nc1C 534633987 YCMBQGJDEGKCQK-UHFFFAOYSA-N 324.424 4.087 0 50 DIAA NC(=S)Nc1ccc(OCc2cccc3ccccc23)cc1 675031650 WRQVZFAJBLLMAO-UHFFFAOYSA-N 308.406 4.074 0 50 DIAA CCOCOc1cnccc1-c1ccc2c(c1)CCCS2 2325773266 CQBVRYJWLXROTH-UHFFFAOYSA-N 301.411 4.160 0 50 DIAA Cc1cc(S(=O)(=O)Nc2ccc3ccccc3c2)c(C)s1 56368 IXTMHBTXYDHFIQ-UHFFFAOYSA-N 317.435 4.319 0 50 DIAA COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(F)cc1 94924 AJCFOKHYQSJIIC-UHFFFAOYSA-N 314.143 4.393 0 50 DIAA Cc1cc2c(c(SCc3ccc(Cl)cc3)n1)C(=O)OC2 111521 BYLVBURPTMOZER-UHFFFAOYSA-N 305.786 4.006 0 50 DIAA COc1ccc(CNc2cccc(F)c2)cc1Br 280055 KJHFOKLYIDHBEJ-UHFFFAOYSA-N 310.166 4.209 0 50 DIAA Cc1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1 471693 GEOZNLXFDLYKFT-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2)o1 619477 LYKIKZBLVLDHEK-UHFFFAOYSA-N 314.732 4.034 0 50 DIAA Cc1cc(Cl)ccc1-n1c(S)nnc1-c1ccccc1 1263920 ZVRDFRPKLJAANG-UHFFFAOYSA-N 301.802 4.185 0 50 DIAA CCc1ccc(NC(=O)CCCOc2ccc(OC)cc2)cc1 1778181 PVNYOJJMFRKVSF-UHFFFAOYSA-N 313.397 4.055 0 50 DIAA CCCCSc1nc2sc3c(c2c(=O)n1CC)CCCC3 2179061 MXBXVGFHVKEGBM-UHFFFAOYSA-N 322.499 4.249 0 50 DIAA CCCCN(CCCC)C(=O)c1ccc(Br)cc1 2742450 WQPWOINOXVZQKN-UHFFFAOYSA-N 312.251 4.492 0 50 DIAA Fc1ccccc1OCCOc1ccc(Cl)c2cccnc12 2863148 MMRRFJCNYPHTFH-UHFFFAOYSA-N 317.747 4.485 0 50 DIAA CCC1CCC(N2CCN(C/C=C/c3ccccc3)CC2)CC1 19608862 XVJIQVZFLBXBAR-RMKNXTFCSA-N 312.501 4.286 0 50 DIAA CCN(CC)C(=O)[C@@H]1CCCN(C2CCC(C(C)(C)C)CC2)C1 23283394 VSEDVSKIPIJAEK-WWDZGPRUSA-N 322.537 4.172 0 50 DIAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 29345043 QGKQXZFZOIQFBI-MYDRVZFISA-N 306.490 4.141 0 50 DIAA biogenic CC[C@@H](CNC(=O)c1cccc(Cl)c1)c1ccc(F)cc1 227154763 YZHCVWIMHVQISU-LBPRGKRZSA-N 305.780 4.403 0 50 DIAA COc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 248330726 GEIYLFMTMKRVAC-LYYGHALDSA-N 300.442 4.221 0 50 DIAA CCC(C)(C)C1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)N2 334160726 LDOWGVNXNCBGLA-UHFFFAOYSA-N 319.424 4.183 0 50 DIAA CCN(CC)C(=O)c1ccc(-c2cccc([C@H](C)OC)c2)o1 426401782 MBVXZNRAVUGZEE-ZDUSSCGKSA-N 301.386 4.136 0 50 DIAA Cc1cccc(-c2nsc(N[C@@H](C)c3cccc(O)c3)n2)c1 1642637608 LKVRVRCFHOGUTG-LBPRGKRZSA-N 311.410 4.392 0 50 DIAA COc1cc(OC)c(OC)cc1C=Cc1nc2ccccc2o1 1857529550 REFLJZKYKCSIII-UHFFFAOYSA-N 311.337 4.024 0 50 DIAA O=C(NCc1cccs1)C1c2ccccc2Oc2ccccc21 204351 XUVHJGLSJZJVAJ-UHFFFAOYSA-N 321.401 4.302 0 50 DIAA CCCCc1nc2ccccc2c(=O)n1-c1ccccc1Cl 1832260 ARHPTIZUVDTJOE-UHFFFAOYSA-N 312.800 4.382 0 50 DIAA O=C(Nc1ccc2c(c1)CCC2)c1cccc(C(F)(F)F)c1 2753208 KMBJMJDFWZPFQL-UHFFFAOYSA-N 305.299 4.446 0 50 DIAA CC[C@@H](C)NCCOCCOc1ccc(Cl)c2ccccc12 2825194 DCMLHASVCBLPNN-CQSZACIVSA-N 321.848 4.277 0 50 DIAA COc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1OC 2832955 MDUCYDNHNVHNPZ-UHFFFAOYSA-N 313.397 4.254 0 50 DIAA O=C(Nc1ccccc1)[C@@]1(c2ccccc2)CC1(Cl)Cl 2900774 JGEIVEXBGOHXBU-HNNXBMFYSA-N 306.192 4.141 0 50 DIAA COc1ccc2nc(NCc3csc(C(C)=O)c3)sc2c1 20601690 IYOOZGVLUVHSIZ-UHFFFAOYSA-N 318.423 4.181 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)on1 42116027 WWJIOBXTZDJLLC-ZDUSSCGKSA-N 305.765 4.005 0 50 DIAA N[C@H](Cc1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1 131276106 XPUUEFNIFALYLZ-CQSZACIVSA-N 315.722 4.481 0 50 DIAA CCOc1ccc(CN[C@H]2CCCNc3ccccc32)cc1F 170085046 UHSRESHHSGXHHV-SFHVURJKSA-N 314.404 4.261 0 50 DIAA CCO[C@H](C)c1ncc(-c2nc(-c3ccccc3F)no2)s1 225588975 GCAPCGYCKAJNQP-SECBINFHSA-N 319.361 4.097 0 50 DIAA CCOc1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1 42701 ISRVATMBSAPBSN-UHFFFAOYSA-N 321.829 4.470 0 50 DIAA Cc1oc2ccc(OCc3ccccc3F)cc2c1C(=O)O 96573 HOHKJLIJQNVRKT-UHFFFAOYSA-N 300.285 4.158 0 50 DIAA aggregator,biogenic O=C(NC1CCCCC1)C1c2ccccc2Oc2ccccc21 117254 QRYFFKRQUZOCFQ-UHFFFAOYSA-N 307.393 4.373 0 50 DIAA CCc1cc(C(=O)COc2ccc(C(C)C)cc2)c(O)cc1O 307697 VREQUOSGBWTVFL-UHFFFAOYSA-N 314.381 4.045 0 50 DIAA CCOC(=O)[C@@H](Nc1ccc(SC)cc1)c1ccccc1 394138 VYZZNSVOPQBPCF-INIZCTEOSA-N 301.411 4.125 0 50 DIAA COCCCNCCCCOc1ccccc1-c1ccccc1 3000427 SENPBBUJCAQOCZ-UHFFFAOYSA-N 313.441 4.139 0 50 DIAA Cc1cccc(NC(=O)[C@]2(c3ccccc3)CC2(Cl)Cl)c1 3166302 HNZBFGHFLMCCJY-MRXNPFEDSA-N 320.219 4.449 0 50 DIAA CC(C)(C)c1ccc(N2N=Nc3ccccc3S2(=O)=O)cc1 4105268 YRMAZLIAXSBHLJ-UHFFFAOYSA-N 315.398 4.192 0 50 DIAA CCC(=O)Oc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 5077496 FPRVSJCOPANZCW-UHFFFAOYSA-N 317.772 4.216 0 50 DIAA Nc1nc(Br)c2c(F)cccc2c1-c1ccccc1 20387433 XBSXHYZDANRNJE-UHFFFAOYSA-N 317.161 4.386 0 50 DIAA C1=CC[C@H](CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)CC1 23471780 SREOCUTYLOXMPK-IHPCNDPISA-N 302.506 4.072 0 50 DIAA Cc1cc(Br)c2cc(OC(F)(F)F)ccc2n1 36075613 GYSJXOJLZQTCDX-UHFFFAOYSA-N 306.081 4.204 0 50 DIAA in-vitro COc1ccc([C@@H](O)C[C@H](O)c2ccc(C(C)(C)C)cc2)cc1 77028330 GTIRDWBOUTYFQO-OALUTQOASA-N 314.425 4.150 0 50 DIAA C[C@H](c1ccco1)n1cc(-c2ccc(Cl)c(Cl)c2)nn1 91914693 IHIGOYPJPCXALB-SECBINFHSA-N 308.168 4.454 0 50 DIAA C/C(=C\c1ccccc1)CNc1ccc([S@@](C)=O)c(F)c1 178250758 ZEFFAHHKUDVGFE-QYFOZDBKSA-N 303.402 4.079 0 50 DIAA CCc1ccc(N[C@H](c2cccnc2)c2ncc[nH]2)cc1CC 195102049 HUPDETLZJYQREM-GOSISDBHSA-N 306.413 4.131 0 50 DIAA CC(C)(C)OC(=O)C(C)(CCCCCF)C(=O)OC(C)(C)C 214475796 WUUCZPCTYRPLGW-UHFFFAOYSA-N 318.429 4.206 0 50 DIAA CCCCN[C@@H]1c2ccccc2C(=O)N1[C@@H]1CCC[C@H](C)[C@H]1C 245253795 QTHAUWJPWFOHHC-SFUIVIKGSA-N 314.473 4.355 0 50 DIAA O=C(c1csc(C2CC2)n1)N1CCCC[C@H]2CCCC[C@@H]21 252550172 SDPHEUDZCFOGNL-DOMZBBRYSA-N 304.459 4.205 0 50 DIAA Cc1ocnc1CNc1ncnc2sc(-c3ccccc3)cc12 301876527 SDMOOFZWQIKRRZ-UHFFFAOYSA-N 322.393 4.267 0 50 DIAA C/C(=C\C(=O)Nc1ccc(Nc2ccccc2)nc1)c1ccco1 1136467875 RCTMKKWMZAAMAW-WYMLVPIESA-N 319.364 4.460 0 50 DIAA Cc1cc(SCc2ccccc2F)nc(-c2ccccn2)n1 1655961209 BJLKKFYARKSZGI-UHFFFAOYSA-N 311.385 4.278 0 50 DIAA CNC(=O)c1cc(-c2cc(Cl)c(O)cc2C)ccc1Cl 1772712834 RDVOIRUAXFUZEZ-UHFFFAOYSA-N 310.180 4.034 0 50 DIAA CCCc1nc(-c2conc2CC)n(-c2ccc(Cl)cc2)n1 1875348834 DMLGKWHINKECQI-UHFFFAOYSA-N 316.792 4.091 0 50 DIAA C[C@@H](c1ccccc1)S(=O)(=O)N1CC[C@@]1(C)C1CCCCC1 1875407786 HTRVSSXCQWDOAW-YJBOKZPZSA-N 321.486 4.122 0 50 DIAA O=C1c2ccccc2N[C@H](c2cccc(O)c2)N1c1ccccc1 183489 VKEATZROJSMVBC-IBGZPJMESA-N 316.360 4.163 0 50 DIAA Cc1ccc(CC(=O)Nc2nnc(C3CCCCC3)s2)cc1 466240 PQMFHGZAAQKVPX-UHFFFAOYSA-N 315.442 4.075 0 50 DIAA CCOC(=O)c1c(NC(=O)C(C)(C)CC)sc2c1CCCC2 477677 UJEMEKRRZXKJPA-UHFFFAOYSA-N 323.458 4.178 0 50 DIAA CCOc1ccc(NCCC(=O)c2ccc(OCC)cc2)cc1 2521020 KBIDBOTYUPXZAL-UHFFFAOYSA-N 313.397 4.169 0 50 DIAA O=C(Cc1cccc2ccccc12)NCCSc1ccccc1 2843796 JWCYPVSTOPDIJG-UHFFFAOYSA-N 321.445 4.291 0 50 DIAA Cc1cc(C)cc(OCCNC(=O)c2ccc(C)c(Cl)c2)c1 2862830 ZWTUJLLNIOTNHY-UHFFFAOYSA-N 317.816 4.074 0 50 DIAA CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2s1 17056356 BWLLJONLEVHVJW-UHFFFAOYSA-N 322.842 4.326 0 50 DIAA O=C(c1cc(-c2ccccc2)on1)N1CC[C@H]1c1ccc(F)cc1 77421375 BXWUSUFPQHEVPC-KRWDZBQOSA-N 322.339 4.068 0 50 DIAA O[C@@H](CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1 96027156 ICDLQOJXUAQPBX-QFIPXVFZSA-N 323.480 4.455 0 50 DIAA Cc1nnc([C@@H](C)N[C@H](C)c2ccc(CC(C)C)cc2)s1 253392350 GNYOEYRLBWPPSI-CHWSQXEVSA-N 303.475 4.457 0 50 DIAA CCCc1nnc(-c2cccc([C@H](C)N3CCCC3)c2)s1 426498583 NJZLHHFRSYKDBR-ZDUSSCGKSA-N 301.459 4.314 0 50 DIAA CCCO[C@@H]1CCCN(Cc2cc(C(F)(F)F)ccc2C)C1 1529126084 WTLCWWOXIQHMGM-MRXNPFEDSA-N 315.379 4.405 0 50 DIAA Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccco1 32639 HVOIFSIXSRRUNQ-UHFFFAOYSA-N 305.790 4.021 0 50 DIAA O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccco1 237494 LWMXSFDBHXPLLD-UHFFFAOYSA-N 303.321 4.075 0 50 DIAA CCOc1ccccc1CN1CCc2c([nH]c3ccccc23)C1 242352 ZDMHXVWFTGQGSN-UHFFFAOYSA-N 306.409 4.125 0 50 DIAA CCOc1ccc(-c2n[nH]c(C)c2Oc2ccccc2)c(O)c1 5019324 HMUJZVJFTFUADW-UHFFFAOYSA-N 310.353 4.282 0 50 DIAA C[C@@H](NC(=O)CSc1ccc2ccccc2n1)c1ccccc1 5627462 DVLQEGUBZZHIOF-CQSZACIVSA-N 322.433 4.204 0 50 DIAA COc1cccc(-c2noc(COc3ccc(C(C)C)cc3)n2)c1 6729331 QHFPQOHUDGIAOA-UHFFFAOYSA-N 324.380 4.448 0 50 DIAA CCSc1nc2nccc(-c3cccc4ccccc34)n2n1 65364538 MMVWDFAVGVGNMN-UHFFFAOYSA-N 306.394 4.057 0 50 DIAA O=C(Nc1cnc2n1CCCC2)c1ccc(-c2ccccc2)cc1 67983164 JZNSXMGQYIRDRF-UHFFFAOYSA-N 317.392 4.139 0 50 DIAA Clc1cccc(-c2nccn2CC[C@@H]2CCOC2)c1Cl 77440461 JDSBKCDRHLKQAJ-LLVKDONJSA-N 311.212 4.284 0 50 DIAA C[C@@H](c1ccco1)N1CCO[C@H](c2cccc(OC(F)F)c2)C1 170602814 PBLIJGIWJAGNAC-LRDDRELGSA-N 323.339 4.016 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCCC2=O 257345659 FIYKELYEIQYSKX-RIACROSXSA-N 304.474 4.349 0 50 DIAA O=C(O)c1ccc(CN[C@@H]2CCCC[C@@H]2Cc2ccccc2)cc1 263565170 FHBHONNZPNHAKD-WOJBJXKFSA-N 323.436 4.276 0 50 DIAA COc1cc(C)c(NC(=O)N[C@H]2CCC23CCCC3)c(C)c1C 494974756 WRTSKKRFDJNSRW-INIZCTEOSA-N 316.445 4.465 0 50 DIAA C[C@@H](NC(=O)CC1CC(F)(F)C1)c1cc2cc(F)ccc2o1 1615626339 NRIXKOBBEDUYNB-SECBINFHSA-N 311.303 4.185 0 50 DIAA CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2nc1C 74256 DZGPBGXLVWIEME-UHFFFAOYSA-N 321.376 4.299 0 50 DIAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCCC1 116982 PUDHYDXCEKSMFC-UHFFFAOYSA-N 318.804 4.320 0 50 DIAA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc2ccccc2c1 441488 ZOTFVYAWKNNGKV-UXBLZVDNSA-N 317.344 4.220 0 50 DIAA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 453375 PNPQDNACBKOYLZ-UHFFFAOYSA-N 320.392 4.387 0 50 DIAA O=C(C(c1ccccc1)c1ccccc1)N1CCc2ccccc21 1446465 DOEGHCMTOPAIEV-UHFFFAOYSA-N 313.400 4.408 0 50 DIAA CC1(C)COC(CCCCC(=O)c2c(F)cccc2F)OC1 2518084 IXFRCLLIVVIABN-UHFFFAOYSA-N 312.356 4.107 0 50 DIAA CCCOc1cccc(C(=O)Nc2cccc3cccnc23)c1 2877652 UDINJTYVMUUTFT-UHFFFAOYSA-N 306.365 4.276 0 50 DIAA CCCOc1cccc(C(=O)Nc2nc3ccccc3s2)c1 2959454 RTWQOZCNTCBSIM-UHFFFAOYSA-N 312.394 4.337 0 50 DIAA C[C@]12C[C@@H](F)C(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(C)O 4804537 MCBUDGHRLJAMOZ-LBXNTXCASA-N 318.432 4.137 0 50 DIAA Cc1ccc(C)c(N2CCN([C@@H](C)CCc3ccccc3)CC2)c1 4981262 APILLDVXAWYBIR-FQEVSTJZSA-N 322.496 4.447 0 50 DIAA COc1ccc(Br)cc1CN(C)C1CCCCC1 4988930 PRDJBBJZMCGRSV-UHFFFAOYSA-N 312.251 4.222 0 50 DIAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1c(F)cccc1F 12380742 HRJLCSGAKXYHLP-SECBINFHSA-N 311.715 4.024 0 50 DIAA Clc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1 55543180 DFQIZCIAUUJOOP-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA CCOc1cc(C=O)ccc1OCCOc1cccc(Cl)c1 60386133 POTNIYCYKMVXPV-UHFFFAOYSA-N 320.772 4.009 0 50 DIAA in-vitro CC(C)(C)c1ccc(CN2CC[C@@]3(CCCO3)CCC2=O)cc1 71707863 QVUKDAIKNPZVIC-HXUWFJFHSA-N 315.457 4.046 0 50 DIAA C[C@@H](Nc1nccc(CCC(F)(F)F)n1)c1ccc(F)cc1 71771303 FGMBPWUCYNNYSY-SNVBAGLBSA-N 313.298 4.284 0 50 DIAA CN(C(=O)Nc1ccc(C2CCCCC2)cc1)C1CCOCC1 96131614 RVBUIOYKYNOFTB-UHFFFAOYSA-N 316.445 4.377 0 50 DIAA FC(F)(F)c1cc(Br)c2nc(Cl)ncc2c1 116549566 DSMCLKHXNPZIAT-UHFFFAOYSA-N 311.488 4.065 0 50 DIAA CNc1nccc(-c2sc(-c3ccc(Cl)cc3)nc2C)n1 221579903 XDHCYAXFSLRXBV-UHFFFAOYSA-N 316.817 4.271 0 50 DIAA Fc1ccc(Oc2ccccc2CNc2nnco2)c(Cl)c1 225568625 WUWAZPDARCXDCF-UHFFFAOYSA-N 319.723 4.267 0 50 DIAA FC(F)(F)c1cccc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)c1 1857715055 ZCTKEGUHUYTUJW-AEGPPILISA-N 322.330 4.136 0 50 DIAA Cc1ccc(OCc2ccccc2C(=O)Nc2nccs2)cc1 106691 VCHOFVYWPRWTPH-UHFFFAOYSA-N 324.405 4.283 0 50 DIAA Cc1ccccc1O[C@@H](C)C(=O)Nc1cccc(Cl)c1C 365096 VQPSLUJOJGYAEF-ZDUSSCGKSA-N 303.789 4.363 0 50 DIAA Cc1nnc(SCc2ccc(F)cc2)n1-c1ccc(F)cc1 469471 SKWZYMWELUEMQE-UHFFFAOYSA-N 317.364 4.146 0 50 DIAA CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)nc(C)n2)cc1 11907820 ZVCLHTGKHMLKQJ-UHFFFAOYSA-N 318.380 4.154 0 50 DIAA CC[C@@H](C)c1ccccc1OCCCN1C[C@H](C)O[C@H](C)C1 20167729 LIMGGLWMINDYAX-ZACQAIPSSA-N 305.462 4.078 0 50 DIAA CCOc1ccccc1-c1nccn1[C@@H]1COc2ccccc2C1 82109556 RBSIIETWDVQNFK-INIZCTEOSA-N 320.392 4.125 0 50 DIAA CC(C)C[C@H](NCc1cccc(O)c1Cl)c1cccnc1 952983643 HWIKESGCVJOQAT-HNNXBMFYSA-N 304.821 4.318 0 50 DIAA Cc1nc([C@@H](C)N(C)C(=O)c2nc(C(C)C)cs2)c(C)s1 1506403411 AYTBYRGPAWFGKD-SECBINFHSA-N 323.487 4.173 0 50 DIAA O=C(N[C@@H]1CC[C@H]2C[C@@H]21)c1cc(-c2ccco2)nc2ccccc12 1875264830 YFGLIUHMLYJIOB-RVSPLBMKSA-N 318.376 4.023 0 50 DIAA C[C@H](c1ccccc1)S(=O)(=O)N1CC[C@]1(C)C1CCCCC1 1875407783 HTRVSSXCQWDOAW-CRAIPNDOSA-N 321.486 4.122 0 50 DIAA Cc1ccc(S[C@H](CC(=O)c2ccc(C)cc2)C(=O)O)cc1 44419 IEIVEWHOYWOARU-QGZVFWFLSA-N 314.406 4.122 0 50 DIAA Cc1ccccc1-c1noc(-c2ccccc2Br)n1 333437 DYCNTOQRESDDTC-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA c1ccc2c(NC3CCCCC3)nc(-c3ccncc3)nc2c1 337361 ILIGQOSIMGEJNB-UHFFFAOYSA-N 304.397 4.436 0 50 DIAA CCOC(=O)c1ccc(NC(=O)Oc2cc(C)ccc2C)cc1 399744 RTRSDMRBRILUCW-UHFFFAOYSA-N 313.353 4.091 0 50 DIAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1 448822 CGJKOWLPAZYPHW-QZTJIDSGSA-N 323.392 4.183 0 50 DIAA CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 452827 BVBJWXKMRLFBFL-UHFFFAOYSA-N 306.365 4.024 0 50 DIAA COc1ccc(CCC(=O)N[C@@H](C)c2cc(C)ccc2C)cc1 2763614 FHQSGAOWSRGQMF-INIZCTEOSA-N 311.425 4.122 0 50 DIAA COc1cccc(CCC(=O)Nc2ccc(F)cc2)c1Cl 4542827 SDUPSNFJZMWDCV-UHFFFAOYSA-N 307.752 4.059 0 50 DIAA COc1ccccc1CNCc1ccc(OC)c2ccccc12 4891780 BVTVXDNDPDQCNL-UHFFFAOYSA-N 307.393 4.147 0 50 DIAA CC(C)c1ccc(OC[C@@H](O)CNC(C)(C)CC(C)(C)C)cc1 22146802 PYEUFQQEZSBNID-KRWDZBQOSA-N 321.505 4.354 0 50 DIAA O[C@@H](COCc1ccccc1)CSCc1ccc(Cl)cc1 23114795 MVCQNDRVUOIAHL-KRWDZBQOSA-N 322.857 4.151 0 50 DIAA CC[C@@H](C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1 33996366 OBBFYFBJWYPOQQ-LJQANCHMSA-N 311.425 4.004 0 50 DIAA in-vitro CCCc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)cc2)no1 64984688 OSHQIGPYKKMDQE-QGZVFWFLSA-N 313.401 4.305 0 50 DIAA Cc1nc(CC2CC2)sc1C(=O)N1C[C@H](C)c2ccccc21 190288703 FQWHIBJIWAVXBZ-NSHDSACASA-N 312.438 4.168 0 50 DIAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@@H](CN)C4)s1 299778062 PXNOYXTWTSWGDP-CQSZACIVSA-N 323.417 4.033 0 50 DIAA Fc1cccc(OC(F)F)c1-c1nc([C@@H]2CCOC2)cs1 408519719 TZFBUCMATWRKAS-MRVPVSSYSA-N 315.316 4.055 0 50 DIAA Cc1cnc(C(C)(C)NCc2cnc(-c3ccccc3)o2)s1 1119813057 UMXLYNPGCWQEJK-UHFFFAOYSA-N 313.426 4.131 0 50 DIAA CCOc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 63952 OTWHVWSRHXODOH-LFYBBSHMSA-N 301.773 4.391 0 50 DIAA CCc1cc2c(=O)c(-c3ccc(OC)cc3)coc2cc1OC 407282 QMDCRBWDRCCZTI-UHFFFAOYSA-N 310.349 4.040 0 50 DIAA biogenic O=C(CCCc1ccccc1)Nc1ccccc1Br 2874179 QFLJHMOUGAOZEN-UHFFFAOYSA-N 318.214 4.411 0 50 DIAA CCc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 4841990 MEYKYXGZOOAUHN-UHFFFAOYSA-N 319.788 4.172 0 50 DIAA CCSc1ncc(Cl)c(C(=O)Oc2ccc(C)cc2C)n1 16448411 ZFYIULUXEMWPBM-UHFFFAOYSA-N 322.817 4.078 0 50 DIAA c1ccc([C@H](NCc2cc[nH]n2)[C@@H]2CCCc3ccccc32)cc1 126744351 HXLMLYKUOVLKPG-RTWAWAEBSA-N 317.436 4.361 0 50 DIAA Cc1cccc(NC(=O)[C@H](C)N2C[C@H](C)[C@H]2c2ccccc2)c1 241466150 NVDSQEUHZKENKS-BXWFABGCSA-N 308.425 4.015 0 50 DIAA CC(=O)N(C)c1cccc(NC(=O)c2ccccc2CC(C)C)c1 241707062 QMHVMNLWBHCQRK-UHFFFAOYSA-N 324.424 4.120 0 50 DIAA Cc1cc([C@H](C)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)no1 290316325 CQGVTBIVGUJVON-LBPRGKRZSA-N 312.417 4.340 0 50 DIAA COc1cc(Sc2ccc(C)cc2)c(OC)cc1NC(C)=O 334160645 JHPYKNNEKVIJMV-UHFFFAOYSA-N 317.410 4.122 0 50 DIAA c1cc(CO[C@@H]2CCOC2)cc(-c2ccccc2-c2ncco2)c1 871073875 TYYVORNLNXEJJM-QGZVFWFLSA-N 321.376 4.314 0 50 DIAA Fc1ccc(Cl)cc1-c1nccn1CC[C@@H]1CCCOC1 1857675463 YVFDJNHAOSOBTP-LBPRGKRZSA-N 308.784 4.159 0 50 DIAA Cc1cnc(O)c(NC(=O)c2csc(C3CCCCC3)c2)c1 2325840550 FTOGNDDTVHAUNY-UHFFFAOYSA-N 316.426 4.457 0 50 DIAA CCN(CC)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12 105655 IBTIFIIMNHAECJ-UHFFFAOYSA-N 313.184 4.382 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Nc1cc(F)ccc1F 398727 QYEZNLONAIRQKQ-UHFFFAOYSA-N 312.703 4.271 0 50 DIAA Cc1ccc(-n2c(C)nc3ncnc(-c4ccccc4)c32)cc1 448011 BMZGAYTYBJJVBW-UHFFFAOYSA-N 300.365 4.099 0 50 DIAA O=C(c1cccnc1)N1c2ccccc2CCc2ccccc21 455874 WPFDEHYBJPJBAQ-UHFFFAOYSA-N 300.361 4.159 0 50 DIAA CO[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 609707 KHJLURTTWWTHPM-AWEZNQCLSA-N 310.180 4.320 0 50 DIAA Cc1ccc(-c2cc3nc(C)c(-c4ccccc4)c(N)n3n2)cc1 805283 DYDFETHJMZBLMR-UHFFFAOYSA-N 314.392 4.262 0 50 DIAA Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCCC2 2558446 ZSGMBNWGKGKEIY-UHFFFAOYSA-N 306.818 4.115 0 50 DIAA COc1ccc(C=O)cc1COc1cccc(Cl)c1Cl 2576719 SGPOXLKIXWBPOS-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA CCc1cc(=O)oc2c(O)c3c(cc12)CCC1(CCCCC1)O3 9340450 IJNURJXKTZAYQP-UHFFFAOYSA-N 314.381 4.089 0 50 DIAA COc1cc(Br)c2c(oc3ccccc32)c1OC 25692002 PWNANBXOMGJKJY-UHFFFAOYSA-N 307.143 4.366 0 50 DIAA CC(C)Oc1ccc([C@H]2CC(O)=Nc3c2cnn3C(C)C)cc1 71281889 AJSBEUNBSPDQMF-OAHLLOKOSA-N 313.401 4.375 0 50 DIAA CC[C@H](NC[C@H](O)c1ccc(Cl)cc1)c1ccc(OC)cc1 121004965 BVCHCKJVYBHPKK-ROUUACIJSA-N 319.832 4.123 0 50 DIAA COC(=O)c1cc(-c2ccc(Br)cc2)c(F)s1 165866667 VYFBSYHILRKDMP-UHFFFAOYSA-N 315.163 4.103 0 50 DIAA Cn1c(CN2CCCCC[C@@H]2C2CCCCC2)nnc1C1CC1 225396528 KDQDHMNTDAAJMR-QGZVFWFLSA-N 316.493 4.017 0 50 DIAA CC(C)=CCC[C@@H](C)N[C@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 244842382 UPVGLTARKYVTCB-NIJYPJQDSA-N 305.506 4.431 0 50 DIAA CCc1nocc1CNC1(c2cccc(C(F)(F)F)c2)CC1 660065527 YBYGMMWPVNNZBH-UHFFFAOYSA-N 310.319 4.035 0 50 DIAA Cc1ccc(NC(C)(C)C(=O)NCCC2=CCCCC2)cc1 952965540 ADNQSADINDGBCB-UHFFFAOYSA-N 300.446 4.192 0 50 DIAA O=C1CCCc2occ(-c3nc(-c4ccc(Cl)cc4)no3)c21 1217285347 JZXMOSVOTAAUGQ-UHFFFAOYSA-N 314.728 4.169 0 50 DIAA CCOc1ccccc1NC(=O)c1ccc(Br)cc1 29215 KEIVPXOXIHITTG-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA O=C(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 60206 HOLWKHGHTNFTIB-UHFFFAOYSA-N 307.391 4.302 0 50 DIAA COc1nc(-c2ccccc2)c2cc(Br)ccc2n1 189125 TTZQZJSCZVKQIG-UHFFFAOYSA-N 315.170 4.068 0 50 DIAA CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(Cl)cc1Cl 242788 MFCPDRXLSFEJIH-CWRNSKLLSA-N 314.256 4.291 0 50 DIAA Cc1ccc(C)c(NC(=S)NC(=O)c2cccc(Cl)c2)c1 361208 GUGPJANPCJNJSV-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA CCc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1 370985 VZUAZOZVAQXXGN-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA CC(C)=CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1C 1165218 CTPDWWLPPFLHCK-UHFFFAOYSA-N 312.287 4.465 0 50 DIAA biogenic COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C)oc1C 2764474 ZIZSJNUQKCQIDJ-UHFFFAOYSA-N 301.386 4.455 0 50 DIAA CCCCOc1ccc(C(=O)NCCCc2ccccc2)cc1 2881087 PVRVDVIGUCMEKV-UHFFFAOYSA-N 311.425 4.228 0 50 DIAA CCCOC(=O)N[C@H](c1ccccc1)C(Cl)(Cl)Cl 2905501 AJHVFKAOTAWPSM-SNVBAGLBSA-N 310.608 4.234 0 50 DIAA Cc1ccc2[nH]c3c(c2c1)CC[C@@H]1C3=NN[C@H]1c1ccccc1 4828718 GWIDCPBCWUJHMS-YJBOKZPZSA-N 301.393 4.087 0 50 DIAA COc1cccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1 5014194 ICOFUXKIOMTRLN-CQSZACIVSA-N 309.409 4.065 0 50 DIAA Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccc(F)cc2)c(C)c1 14397588 NNQSLYIWIHGVEA-CQSZACIVSA-N 301.361 4.157 0 50 DIAA COc1ccc(CC[C@@H](C)NCc2ccc(Cl)cc2)cc1 23282433 BDCQENHXWMYNRU-CQSZACIVSA-N 303.833 4.460 0 50 DIAA Cc1ccnc(C[C@H](C)N(C)Cc2cccc3cnccc23)c1 63847518 JDSPTVDKYIOZAP-INIZCTEOSA-N 305.425 4.001 0 50 DIAA Cc1c(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)cnn1CC(C)C 252571017 XOFLJDLQCLNHCE-WMZOPIPTSA-N 317.477 4.032 0 50 DIAA COc1ccc(-c2ccccn2)cc1NC(=O)c1ccccc1 1875331951 GRDUFPROHZBXOU-UHFFFAOYSA-N 304.349 4.010 0 50 DIAA Clc1cc2ccccc2c(N2CCC([C@H]3CCOC3)CC2)n1 1875336634 DIEGTNXNBPATGJ-HNNXBMFYSA-N 316.832 4.141 0 50 DIAA CC1(c2ccc(F)cc2)CN(c2ncncc2-c2ccccc2)C1 2325854521 ICWBVIFXIRAYJH-UHFFFAOYSA-N 319.383 4.061 0 50 DIAA CCOc1cncc(CNc2cc(F)c3nc(C)sc3c2)c1 2325854981 BXMAGFVYJUKJOD-UHFFFAOYSA-N 317.389 4.150 0 50 DIAA Cn1c(-c2cc3cc(Cl)ccc3oc2=O)nc2ccccc21 180425 ZKGAHDQLKCDOIP-UHFFFAOYSA-N 310.740 4.000 0 50 DIAA CC(C)(C)c1cn2c3ccccc3nc2n1CCN1CCCCC1 233311 BMZGVLHQPJTYPW-UHFFFAOYSA-N 324.472 4.072 0 50 DIAA C[C@H]1CCCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 270083 PEXGVUBITZZQCX-HNNXBMFYSA-N 321.486 4.155 0 50 DIAA C[C@H]1CCc2sc3ncnc(NCCc4ccccc4)c3c2C1 306735 SSEQLTKRQCERGE-ZDUSSCGKSA-N 323.465 4.471 0 50 DIAA Cc1cc(C)n(-c2ccc3c(Cl)cc(Cl)c(O)c3n2)n1 381398 DLNPITTXFBDOBO-UHFFFAOYSA-N 308.168 4.050 0 50 DIAA COC(=O)c1c(C)oc2ccc(OCc3ccccc3F)cc12 407218 PTLLFLLBLVJGGY-UHFFFAOYSA-N 314.312 4.246 0 50 DIAA biogenic C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(F)c(F)c1 474594 CSUBNIQOVPCWIG-SECBINFHSA-N 311.715 4.024 0 50 DIAA Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl 4599079 QONZJANKJJPKRW-UHFFFAOYSA-N 303.833 4.347 0 50 DIAA O=C(CC12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1 4651009 CHJOWHPQUASBRL-UHFFFAOYSA-N 309.453 4.178 0 50 DIAA COc1ccc(COC(=O)Nc2cccc(Cl)c2C)cc1 4771207 DLRINIUVZKGLBS-UHFFFAOYSA-N 305.761 4.406 0 50 DIAA C[C@H](NC(=O)Nc1cccc(Cl)c1Cl)c1ccccn1 13331894 CZWFSJQVJBQZNA-VIFPVBQESA-N 310.184 4.271 0 50 DIAA c1ccc(-c2ncc(Cn3ccnc3-c3ccccn3)s2)cc1 71759440 PLOMVUQNWLZFKZ-UHFFFAOYSA-N 318.405 4.117 0 50 DIAA C[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccc(F)cc1 71771301 FGMBPWUCYNNYSY-JTQLQIEISA-N 313.298 4.284 0 50 DIAA CC1=C[C@H](OC(=O)[C@@H](C)Cc2c(C)noc2C)CC(C)(C)C1 170635154 ZMOKDYASOUMMDM-WFASDCNBSA-N 305.418 4.148 0 50 DIAA Cc1ccc(F)cc1NC1CCC2(CC1)C(=O)Nc1ccccc12 182514001 MNPRPPPTHOCKTF-UHFFFAOYSA-N 324.399 4.379 0 50 DIAA CCc1c(NCc2nccn2C(C)C)cnn1-c1ccccc1C 192689999 FXVBMZZMBPIPRF-UHFFFAOYSA-N 323.444 4.133 0 50 DIAA c1ccc([C@H]2OCC[C@@H]2CNCc2cccc3[nH]ccc23)cc1 328587575 BWFBUPUUDPCYHO-YLJYHZDGSA-N 306.409 4.035 0 50 DIAA CC[C@@H]1CN(C)CC[C@H]1n1ccnc1-c1ccc2ncccc2c1 1857688372 GCAWFXUNKOKUMY-DNVCBOLYSA-N 320.440 4.001 0 50 DIAA CC(C)(C)c1ccc(-n2nc(CC3CC3)nc2[C@@H]2C[C@H]2F)cc1 1875348923 HHRQXVTYZYDJOP-HZPDHXFCSA-N 313.420 4.343 0 50 DIAA CC(C)(C(=O)N1CCCc2occc2C1)c1ccc(Cl)s1 2325825453 QHBDKUKCTBYQDM-UHFFFAOYSA-N 323.845 4.247 0 50 DIAA O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 156283 FGOSBCXOMBLILW-HXUWFJFHSA-N 316.356 4.468 0 50 DIAA CCN(CC)C(=O)c1ccc(C(=O)c2c(C)cc(C)cc2C)cc1 434721 IJUDGERWGNGOPM-UHFFFAOYSA-N 323.436 4.325 0 50 DIAA Cc1ccccc1OCC(=O)Nc1ccc(Cl)cc1Cl 449646 JVYUMVPNBKWZBW-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA COc1ccc(NC(=O)/C=C/c2c(F)cccc2Cl)cc1 474906 RKXBRTMHURHDIU-MDZDMXLPSA-N 305.736 4.140 0 50 DIAA CCOc1ccc2nc(NCc3ccc(F)cc3)sc2c1 527891 SWIKWXKXUBDWHQ-UHFFFAOYSA-N 302.374 4.446 0 50 DIAA Fc1ccc(-n2c(S)nnc2-c2ccc(Cl)cc2)cc1 608980 VEDKGJKOWORJDI-UHFFFAOYSA-N 305.765 4.016 0 50 DIAA O=C(NC1CCCCCC1)c1cc(C(=O)C2CCCCC2)c[nH]1 1396136 GCDVRNBGYHMWOR-UHFFFAOYSA-N 316.445 4.230 0 50 DIAA CCOc1ccccc1NC(=O)CCCOc1ccc(C)cc1 1773328 VVNKXKWLRHQHEH-UHFFFAOYSA-N 313.397 4.191 0 50 DIAA Nc1sc2c(c1C(=O)NC1CCCCC1)CCCCCC2 2558511 IGYIFYCSJCBJRT-UHFFFAOYSA-N 306.475 4.052 0 50 DIAA Cc1cc(OCCOCCN2CCC[C@H](C)C2)cc(C(C)C)c1 2822126 VAIUUVUTDWTVGW-KRWDZBQOSA-N 319.489 4.246 0 50 DIAA C[C@@H]1CC(C)(C)N([C@H](O)C(Cl)(Cl)Cl)c2ccccc21 4566215 SRAQWSQXHMWXAT-BXKDBHETSA-N 322.663 4.467 0 50 DIAA CC(=O)Oc1ccc(/C=C/C=C/c2ccc(OC(C)=O)cc2)cc1 4825479 NJMXFQDFHHUZES-GGWOSOGESA-N 322.360 4.264 0 50 DIAA CC[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2C)C1 6119495 AWICUDSXCOOUGA-GFCCVEGCSA-N 314.454 4.406 0 50 DIAA Cc1cc(Nc2ccc3c(c2)OCCO3)c2cccc(C)c2n1 6391524 RVCRAXSSXJEBCJ-UHFFFAOYSA-N 306.365 4.366 0 50 DIAA CCCCn1c(NCc2ccccc2OC)nc2ccccc21 16319579 BIRMUYXZCJGCAY-UHFFFAOYSA-N 309.413 4.457 0 50 DIAA c1ccc(CN2CCN(Cc3cccc4ccccc34)CC2)cc1 19537195 HWANWEYSFOWMPP-UHFFFAOYSA-N 316.448 4.158 0 50 DIAA Nc1onc(Nc2ccccc2)c1-c1nc2ccccc2s1 196850419 KVBZGYSWTSHMOY-UHFFFAOYSA-N 308.366 4.277 0 50 DIAA CCn1c(SCc2ccncc2Cl)nc2ccccc21 225393653 BPRKTJRZVXAQNN-UHFFFAOYSA-N 303.818 4.397 0 50 DIAA Cc1ccsc1CN1CCN2CCC[C@@H]2[C@H]1C1CCCCC1 252427589 LNYKFDYVUPKCTB-IEBWSBKVSA-N 318.530 4.285 0 50 DIAA C[C@H](NC(=O)[C@H]1C[C@H]1c1ccccc1)c1csc(C2CC2)n1 252477656 SEHDJQKHEMKGQD-CQDKDKBSSA-N 312.438 4.001 0 50 DIAA C[C@@H](c1ccc(-c2ccc(O)c(Cl)c2)cc1)N1CCOCC1 426386502 YECNBCONWJZJHC-ZDUSSCGKSA-N 317.816 4.106 0 50 DIAA C[C@@H](NCCc1ccc2[nH]ccc2c1)c1cc(F)ccc1F 442130575 RKWNASJKMQPBPS-GFCCVEGCSA-N 300.352 4.339 0 50 DIAA CC[C@@](C)(OC)C(=O)Nc1cccc(COc2ccccc2)c1 795003886 HSRDTLNSMHETMK-LJQANCHMSA-N 313.397 4.019 0 50 DIAA COc1ccc(CCNCCc2ccccc2)c2ccccc12 888096101 JWMJRAUISXHMRV-UHFFFAOYSA-N 305.421 4.223 0 50 DIAA Cc1ccnc2ccc(-c3nc([C@H]4CC4(Cl)Cl)no3)cc12 896812928 IYUKTOHVDVEPIP-LLVKDONJSA-N 320.179 4.254 0 50 DIAA C[C@@H](Oc1cccc2ccccc12)c1nnc(C2CCOCC2)o1 1117284141 AGERCRRAQDMGCQ-CYBMUJFWSA-N 324.380 4.257 0 50 DIAA c1ccc2sc(NCc3nncn3C3CCCCC3)nc2c1 1506406798 ORZUKMAFFTUURQ-UHFFFAOYSA-N 313.430 4.005 0 50 DIAA C[C@H](c1ccccc1)C1CCN(C(=O)N[C@H]2CC23CCC3)CC1 1875332531 XCVDOQPTTXJFMF-QAPCUYQASA-N 312.457 4.154 0 50 DIAA Cc1cc2cc(CN[C@@H](C)c3cnc4sccn34)ccc2n1C 2325787840 ZRHQCRTWCCNEFE-ZDUSSCGKSA-N 324.453 4.047 0 50 DIAA COc1ccc(C(=O)CCSc2ccc(C)cc2)cc1OC 409539 BVOGXCLDSBOYRW-UHFFFAOYSA-N 316.422 4.377 0 50 DIAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccco1 435002 OXFBYHHYNPLBGQ-UHFFFAOYSA-N 320.304 4.046 0 50 DIAA C[C@]1(c2ccccc2)OC(=O)C=C(c2ccc(Cl)cc2)O1 461806 BBPOANJBAYGMFP-QGZVFWFLSA-N 300.741 4.127 0 50 DIAA Cc1cc(C)cc(O[C@H](C)C(=O)N2CCCc3ccccc32)c1 1002578 UAWTYMGAAAAAJM-MRXNPFEDSA-N 309.409 4.050 0 50 DIAA Cc1cc(OCCCC(=O)O)c(C(C)C)cc1Br 1787370 AESIHPHQLJHETO-UHFFFAOYSA-N 315.207 4.125 0 50 DIAA CC(=O)Oc1ccc(Cl)cc1-c1ccnn1-c1ccccc1 2585400 IGLQLOAOZMXFPO-UHFFFAOYSA-N 312.756 4.118 0 50 DIAA FC(F)(F)c1cccc(OCCCCNC2CCCC2)c1 2844211 YFJGYOGZXJUCCI-UHFFFAOYSA-N 301.352 4.397 0 50 DIAA COc1ccc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1 9064414 YTZXPDRDVZCILH-HNNXBMFYSA-N 324.424 4.326 0 50 DIAA CCc1noc(C)c1C(=O)Nc1cc(C(C)(C)C)ccc1OC 9364744 PTUFDBKBCXMBRK-UHFFFAOYSA-N 316.401 4.104 0 50 DIAA Cc1nc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cs1 65408009 YLWWCCGPGDMONW-UHFFFAOYSA-N 324.808 4.049 0 50 DIAA Cc1ccc([C@@H](C)Nc2cc(C(C)C)nc3cc(C)nn23)nc1 72424463 YMOBYOIELJDTCB-CQSZACIVSA-N 309.417 4.038 0 50 DIAA Clc1cccc2c(-c3nc([C@@H]4CCOC4)no3)cccc12 96163417 OMEXBDGFDRYROQ-SNVBAGLBSA-N 300.745 4.047 0 50 DIAA Cn1ccnc1-c1c(-c2ccccc2)ncn1[C@H]1C[C@H]2CC[C@@H]1C2 209891534 YEQGFYHASYQGQR-UAGQMJEPSA-N 318.424 4.312 0 50 DIAA CC(=O)c1ccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)s1 426383192 YXUBGOMNTYRBGR-CYBMUJFWSA-N 315.438 4.011 0 50 DIAA CC(C)c1ccccc1C(=O)Nc1cccc([C@H](C)C(=O)O)c1 851605565 CYHYQMAOPYGPPM-ZDUSSCGKSA-N 311.381 4.250 0 50 DIAA Fc1ccc2c(c1)[C@H](Nc1cc(C(F)F)ncn1)CCS2 929084987 RAURFMULZJFESW-SNVBAGLBSA-N 311.332 4.202 0 50 DIAA CCC[C@H](Nc1cc(-c2ccccn2)nc(C)n1)c1ccccn1 1875255359 IZGKLTWBPCSVNG-KRWDZBQOSA-N 319.412 4.195 0 50 DIAA Cc1ccc2nsnc2c1NC(=O)c1cccc2ccccc12 97642 YAUJXPKZMYGVSB-UHFFFAOYSA-N 319.389 4.405 0 50 DIAA CCOC(=O)[C@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1 240100 WRFXSTWJCZREFK-FQEVSTJZSA-N 323.436 4.129 0 50 DIAA COc1ccc(C)cc1NC(=O)Cc1cccc2ccccc12 299905 XCKVCMNHWXFJPQ-UHFFFAOYSA-N 305.377 4.338 0 50 DIAA O=C(NC1CCCCCCC1)c1ccccc1Br 443984 UJTSBATWDNDUJP-UHFFFAOYSA-N 310.235 4.292 0 50 DIAA O=C(NCc1ccco1)/C(=C/c1ccccc1)c1ccccc1 466588 NQUWMPRBCHXJLW-XMHGGMMESA-N 303.361 4.137 0 50 DIAA CCOc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1 609209 SBABFWCEKQOOOE-UHFFFAOYSA-N 300.358 4.046 0 50 DIAA O=Cc1cn(-c2cccc(Cl)c2)nc1-c1ccc(F)cc1 732161 IDXLMJHZUJKUQZ-UHFFFAOYSA-N 300.720 4.144 0 50 DIAA Cc1ccc(NC(=O)c2ccc(C)s2)c(Br)c1 1054679 PZEFKKYMRRCDDW-UHFFFAOYSA-N 310.216 4.380 0 50 DIAA O=C(Nc1ccc(F)cc1)[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl 2181535 VOXPGTVEUOUZQV-KGLIPLIRSA-N 324.182 4.352 0 50 DIAA COc1ccc(Sc2c(C=O)c(-c3ccccc3)nn2C)cc1 3883221 FOFYYSFBFAHPQS-UHFFFAOYSA-N 324.405 4.059 0 50 DIAA C[C@H]1CCc2c(sc3ncnc(N4CCC[C@H](C)C4)c23)C1 4342195 NPMSJBHAVKZENB-RYUDHWBXSA-N 301.459 4.052 0 50 DIAA CCOc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1 5654377 ZVLPQRFHGOGHRZ-UHFFFAOYSA-N 309.287 4.356 0 50 DIAA Fc1ccc([C@H]2N=C(S)NC3=C2CCc2ccccc23)cc1 17017031 KYIDPNKZTPLRAT-MRXNPFEDSA-N 310.397 4.113 0 50 DIAA O=C(/C(Cl)=C(\Cl)C(Cl)=C(Cl)Cl)N1CCCC1 25627575 WUELSOBVETYXLV-FNORWQNLSA-N 323.434 4.184 0 50 DIAA Cc1cc(C)c(NC(=O)c2ccc(Cn3ccnc3)cc2)c(C)c1 38856143 QYBGLWIFYULDAM-UHFFFAOYSA-N 319.408 4.109 0 50 DIAA Fc1cccc(F)c1CC[C@@H]1CCCN(Cc2ccccn2)C1 71404276 MIVLGVRJFNFQTQ-HNNXBMFYSA-N 316.395 4.205 0 50 DIAA COC(=O)Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1 97757248 SWYFTXPIISTGIO-UHFFFAOYSA-N 312.262 4.227 0 50 DIAA Cc1cc([C@H](C)NC(=O)C[C@@H](C)c2c(C)noc2C)c(C)s1 129798204 WIZGPNQQCFPSAX-KOLCDFICSA-N 320.458 4.341 0 50 DIAA CSc1ccccc1NC(=O)Nc1cccc(C(C)(C)O)c1 170616966 QWVPFKBULOYLSL-UHFFFAOYSA-N 316.426 4.280 0 50 DIAA Cc1ccc(Oc2ccc(Nc3cc(C(C)C)ncn3)cc2)nn1 608087905 BXXLANNKIKSSAK-UHFFFAOYSA-N 321.384 4.234 0 50 DIAA C[C@@H](NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 214732 IHTGWHKQERQFGX-MRXNPFEDSA-N 312.432 4.141 0 50 DIAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCCC[C@H]1C 461328 YPLJIJRQNDNTDH-GHMZBOCLSA-N 316.228 4.162 0 50 DIAA O=C1OC(c2ccco2)=N/C1=C/c1ccc(-c2ccc(F)cc2)o1 462234 UVNXECCLKTZWKW-GXDHUFHOSA-N 323.279 4.023 0 50 DIAA COc1cccc(N2C(=O)C=C(C)[C@H]2c2ccc(Cl)cc2)c1 462523 MJNRUAAPPJEDQH-SFHVURJKSA-N 313.784 4.383 0 50 DIAA Cc1cc(C(=O)N[C@H](C)c2ccccc2)c2cc(F)ccc2n1 540928 VHMRUQPUGCNBSP-CYBMUJFWSA-N 308.356 4.173 0 50 DIAA CC(=O)Nc1cccc(-c2csc(Nc3cccc(C)n3)n2)c1 613064 CKNIIOAKIHAOKN-UHFFFAOYSA-N 324.409 4.216 0 50 DIAA C[C@H](CN1CC=CCC1)[C@@](O)(Cc1ccccc1)c1ccccc1 2168195 JRLONDNYHCBKKH-KNQAVFIVSA-N 321.464 4.015 0 50 DIAA O=C(NCCSCc1ccccc1)c1ccc(Cl)cc1 2984787 BPPVJBMKKJGSBB-UHFFFAOYSA-N 305.830 4.003 0 50 DIAA CCCCNCCOc1c(Cl)cc(C)cc1Br 3001762 KBKGGNDBWVDUPD-UHFFFAOYSA-N 320.658 4.179 0 50 DIAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCCCC1 3907664 NPALUVKHMAHNNO-UHFFFAOYSA-N 304.777 4.011 0 50 DIAA O=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1 5490340 RVTZDVRBBLITAE-UHFFFAOYSA-N 312.372 4.500 0 50 DIAA Cc1cc(=O)[nH]c(SCc2cccc(Oc3ccccc3)c2)n1 8871639 PIGISURAYRJMQB-UHFFFAOYSA-N 324.405 4.163 0 50 DIAA CCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2Cl)c1 10443980 FEBOQZJFYRKFOE-UHFFFAOYSA-N 317.772 4.077 0 50 DIAA COc1cccc(CC[C@H]2CCCN(C3CCSCC3)C2)c1 12209920 PRQNZSDFJAGKIX-QGZVFWFLSA-N 319.514 4.235 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(F)ccc1F 12380756 BBXGSAXJOQWHSO-VIFPVBQESA-N 311.715 4.024 0 50 DIAA COC(=O)c1ccc2c(c1)-c1ccc(C(=O)OC)c3cccc-2c13 23283628 PWUZBCGECZZHOP-UHFFFAOYSA-N 318.328 4.060 0 50 DIAA C(=C/[C@@H]1CCCN1Cc1nnc(-c2ccco2)o1)\c1ccccc1 253425857 SVWGOFXMTQVQNN-OFAQMXQXSA-N 321.380 4.007 0 50 DIAA CCOC1(c2nc(-c3ccccc3OC(F)F)no2)CCCC1 288996990 NRWSLFFVSBZQRC-UHFFFAOYSA-N 324.327 4.144 0 50 DIAA COc1cccc(-c2cc(Br)ccc2F)c1OC 725264261 SLZRGWQRLZSVET-UHFFFAOYSA-N 311.150 4.272 0 50 DIAA CC(=O)N1c2cc(O)ccc2[C@@](C)(c2ccccc2)CC1(C)C 1857526094 JUSNRVSFRRYPCE-HXUWFJFHSA-N 309.409 4.233 0 50 DIAA CCn1c(=S)[nH]c2scc(-c3ccc(C)cc3)c2c1=O 102446 SJINKCIXEGJWMD-UHFFFAOYSA-N 302.424 4.116 0 50 DIAA CCOc1ccc(-c2c(C)n3c([n+]2-c2ccccc2)CCC3)cc1 390680 RPRANKOVUNUGHJ-UHFFFAOYSA-N 319.428 4.085 0 50 DIAA Cc1ccc(/C=C/C(=O)Nc2ccccc2Br)o1 443443 VNECBKCGHXLSEH-CMDGGOBGSA-N 306.159 4.002 0 50 DIAA Cc1ccccc1OCCC(=O)Nc1ccc(Cl)cc1F 455406 HQVBXGMMUUSXEM-UHFFFAOYSA-N 307.752 4.195 0 50 DIAA O=C(Nc1ccccn1)c1sc2cccc(F)c2c1Cl 1052235 QJFIHMHMBUXRIV-UHFFFAOYSA-N 306.749 4.341 0 50 DIAA COc1cc(/C=C2/SC(=S)N=C2O)ccc1OCC(C)C 1158334 KYEACSSHWLSCBK-NTUHNPAUSA-N 323.439 4.059 0 50 DIAA CCOP(=O)(Nc1ccc(Br)cc1)OCC 2810085 UTUABLOKGBAWCS-UHFFFAOYSA-N 308.112 4.042 0 50 DIAA Cc1cccn2cc(-c3cccc(NC(=O)C(C)(C)C)c3)nc12 4247963 WZWDHUFZGATODP-UHFFFAOYSA-N 307.397 4.294 0 50 DIAA Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1 4659881 WORIIJPRZIJWKL-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA CC(=O)O[C@@H](CC=C(C)C)c1coc(-c2cc(O)ccc2O)c1 13432845 IMZVJDUASUPZQK-KRWDZBQOSA-N 316.353 4.318 0 50 DIAA biogenic,in-vitro CC[C@@H](C)N(Cc1ccncc1)Cc1ccc(O)c(Cl)c1 63847249 UOSJZNFBGHLOJI-CYBMUJFWSA-N 304.821 4.241 0 50 DIAA Fc1ccc([C@@H]2CCCN2Cc2cc(-c3ccccn3)no2)cc1 72149258 PJEKROCXZMQLTG-IBGZPJMESA-N 323.371 4.213 0 50 DIAA CCCCn1nccc1NC(=O)N[C@H](CC)c1cccs1 96179967 HVPVIHNHTAASPH-GFCCVEGCSA-N 306.435 4.018 0 50 DIAA CC(C)(C)OC(=O)N(Cc1ccccc1)C(=O)OC(C)(C)C 136624199 UBBCBDIQXSNCEQ-UHFFFAOYSA-N 307.390 4.359 0 50 DIAA COc1ccc2c(-c3ccccc3)c(-c3nnc(C)o3)oc2c1 1326484376 NQITUEHIEBOUSD-UHFFFAOYSA-N 306.321 4.467 0 50 DIAA Cc1ccc(-c2cncc(C3(C(=O)O)CC3)c2)cc1C(F)(F)F 1775990586 NRVUHQDYGQKDKD-UHFFFAOYSA-N 321.298 4.192 0 50 DIAA C[C@H]1CCCC[C@H]1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F 198292 JQKNIVJILBHMFB-JGVFFNPUSA-N 321.261 4.175 0 50 DIAA COC(=O)CCC(=O)c1cc(C(C)(C)C)sc1C(C)(C)C 251232 FXXNYMXQPLYZMZ-UHFFFAOYSA-N 310.459 4.479 0 50 DIAA O=C(CSCc1ccccn1)Nc1ccc2ccccc2c1 282542 YDLQWCFHOBDJBW-UHFFFAOYSA-N 308.406 4.107 0 50 DIAA CC(=O)c1cccc(NC(=O)CSCc2ccc(C)cc2)c1 468915 UGNBYZFRTRPOEN-UHFFFAOYSA-N 313.422 4.070 0 50 DIAA OCc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 470420 ZCAUYVFFDSLPOE-UHFFFAOYSA-N 301.144 4.204 0 50 DIAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccs2)c1 471903 MHVPETQDLKYUPM-UHFFFAOYSA-N 308.790 4.002 0 50 DIAA O=C1S/C(=C\c2ccco2)C(=O)N1c1cccc(Cl)c1 1011785 PXQUAKYRZAYINV-WQLSENKSSA-N 305.742 4.174 0 50 DIAA CC(=O)[C@H](C)Sc1ncc2c(n1)-c1cc(C)ccc1SC2 1403614 QSSPLYAJXPXFLD-NSHDSACASA-N 316.451 4.127 0 50 DIAA Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(F)cc1 2523723 XPGLZWCYSBIVLU-UHFFFAOYSA-N 317.364 4.053 0 50 DIAA Cc1ccc(N2N=C(c3ccncc3)C[C@H]2c2ccco2)cc1 4566708 JJQOAQZCJDICJO-SFHVURJKSA-N 303.365 4.339 0 50 DIAA C[C@H](NC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2)c1ccncc1 13102942 OOHDSUOSEXGDDE-WCVHDJDDSA-N 312.457 4.255 0 50 DIAA COc1ccc(CNCCc2ccc(Cl)cc2Cl)cc1 19720339 RGYWMSDJQQEXBJ-UHFFFAOYSA-N 310.224 4.334 0 50 DIAA COc1ccc(C[C@H](C)Nc2ccc(F)c(F)c2)cc1OC 23283606 KRSJDUOTSIEDOC-NSHDSACASA-N 307.340 4.025 0 50 DIAA O=C(CCC(F)(F)F)Nc1cccc(NC2CCCC2)c1 173195870 MFHVWOSWOIVOAB-UHFFFAOYSA-N 300.324 4.322 0 50 DIAA Cc1cccc(-n2cnc3cc(C(=O)NC4CCCC4)ccc32)c1 216244 NWSPJXSJAQOQGW-UHFFFAOYSA-N 319.408 4.006 0 50 DIAA COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1OC 235431 ZIPNOWSEWLAGCM-UHFFFAOYSA-N 309.365 4.159 0 50 DIAA CC[C@]1(c2csc(Nc3ccccc3C)n2)CCC(=O)O1 345974 VZQYOGBMAINOEG-MRXNPFEDSA-N 302.399 4.137 0 50 DIAA CCOc1ccc(-c2nc(-c3ccccc3Cl)no2)cc1 430475 RQCQMRULMMFNBU-UHFFFAOYSA-N 300.745 4.456 0 50 DIAA Cc1cc(N2C[C@H](C)C[C@@H](C)C2)n2ncc(-c3ccccc3)c2n1 2398935 ASFPPSDRQAHGIK-HUUCEWRRSA-N 320.440 4.187 0 50 DIAA O=C(COC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1 4740691 NNLQTWDNCGPMOW-UHFFFAOYSA-N 315.177 4.095 0 50 DIAA Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(CC1CCC1)CC3 13829485 YSTAPDGDOHWKQR-HMXCVIKNSA-N 311.469 4.251 0 50 DIAA c1csc(CCNCc2c[nH]nc2-c2cc3ccccc3o2)c1 20916606 YVWNGKGPVXLVMH-UHFFFAOYSA-N 323.421 4.217 0 50 DIAA Fc1ccc(Cl)c(F)c1-c1nccn1CCc1ccco1 71523582 WBZODBAFHQXHEC-UHFFFAOYSA-N 308.715 4.317 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101991477 XIXOIPGLZLFHTF-CSFVBSKPSA-N 324.424 4.205 0 50 DIAA CN(C(=O)Nc1ccccc1N1CCCCCC1)C1CCC1 174788326 QPJRJQPJNAFILN-UHFFFAOYSA-N 301.434 4.083 0 50 DIAA CC(C)[C@H](C)N(C)C(=O)[C@H]1C[C@H]1c1ccccc1C(F)(F)F 239366923 AGSWPYSWOJUEHQ-UBHSHLNASA-N 313.363 4.312 0 50 DIAA CC(C)c1ccoc1C(=O)Nc1c(-c2ccccc2)ncn1C 253416206 XWOQZYWIMOTYPB-UHFFFAOYSA-N 309.369 4.056 0 50 DIAA C[C@@]12CCN(C(=O)c3csc4ccccc34)C[C@@H]1C2(F)F 292962698 WBESUHHTPLLNGH-DZGCQCFKSA-N 307.365 4.019 0 50 DIAA CCCc1nnc(-c2cccc([C@@H](C)N3CCCC3)c2)s1 426498570 NJZLHHFRSYKDBR-CYBMUJFWSA-N 301.459 4.314 0 50 DIAA CCCCn1nc(CC(C)C)nc1-c1cc(C)n(C(C)C)n1 1857670830 DTGBLJXCTPLACP-UHFFFAOYSA-N 303.454 4.030 0 50 DIAA Cc1ccccc1-c1noc([C@H](C)Oc2ccc(Cl)nc2)n1 1875259338 RTTKFBKAQWPEKN-NSHDSACASA-N 315.760 4.233 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Nc1ccc(N(C)C)cc1 158178 SOLFIVINQZUGJG-UHFFFAOYSA-N 319.792 4.059 0 50 DIAA O=C(Oc1cccc(OC(=O)c2ccccc2)c1)c1ccccc1 241689 SUQGLJRNDJRARS-UHFFFAOYSA-N 318.328 4.125 0 50 DIAA in-vitro COc1cc(SC)ccc1C(=O)Nc1c(C)cccc1C 372739 RLBKUWGDBGMFKQ-UHFFFAOYSA-N 301.411 4.286 0 50 DIAA Cc1ccc(NC(=O)/C=C/c2ccc(C)o2)c(Br)c1 476729 JTQOSHZPZRADFP-SOFGYWHQSA-N 320.186 4.311 0 50 DIAA Cc1cc(C)cc(O[C@@H](C)C(=O)N2CCCc3ccccc32)c1 1002577 UAWTYMGAAAAAJM-INIZCTEOSA-N 309.409 4.050 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1F 1117011 IAVKDNBBQBZHED-UHFFFAOYSA-N 301.214 4.236 0 50 DIAA CCCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1 1912028 DXOUPWUEJHBEGQ-UHFFFAOYSA-N 312.413 4.143 0 50 DIAA CC(C)(C)c1cc(/C=C2\CCOC2=O)cc(C(C)(C)C)c1O 5355158 DFPYHQJPGCODSB-UKTHLTGXSA-N 302.414 4.318 0 50 DIAA Cc1cnc(C)c(-c2ccccc2C(=O)N(C(C)C)C(C)C)n1 65398893 HNXKKFTWMQVTHR-UHFFFAOYSA-N 311.429 4.019 0 50 DIAA COC[C@@H]1CCN(Cc2ccc(Sc3ccc(C)cc3)o2)C1 215718317 ANLCJPOJMVFFCF-OAHLLOKOSA-N 317.454 4.208 0 50 DIAA c1ccc(-c2nc(N3C[C@H]4CC[C@H]3c3ccccc34)no2)cc1 225779326 HNXWDUOJHYQANP-PBHICJAKSA-N 303.365 4.175 0 50 DIAA CC(C)[C@H](C)N(C)C(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F 239366920 AGSWPYSWOJUEHQ-FPMFFAJLSA-N 313.363 4.312 0 50 DIAA CCOc1cc(NCC(c2ccccc2)c2ccccc2)ncn1 1654886544 TYFJJNXKUIWWSR-UHFFFAOYSA-N 319.408 4.119 0 50 DIAA Cc1ccc(C[C@H](CO)CNC[C@H](C)CC2CCCCC2)cc1 1875345276 UIPCSGLGIKFEGS-NQIIRXRSSA-N 317.517 4.342 0 50 DIAA Cc1cccc(NC[C@@H](O)Cn2c(C)c(C)c3ccccc32)c1 106232 SQIZBICNRMMFMM-GOSISDBHSA-N 308.425 4.040 0 50 DIAA COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 123236 VVSQSYUVRAXAPS-UHFFFAOYSA-N 317.388 4.215 0 50 DIAA CO[C@H]1CCCC[C@H]1NCCc1ccc(Cl)cc1Cl 293452 IUSFWLVPOJVAGO-CABCVRRESA-N 302.245 4.083 0 50 DIAA CC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 359400 ZPPCMXOQCJADEI-UHFFFAOYSA-N 319.360 4.060 0 50 DIAA CCOc1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1 380038 HMGYDFMTMUDXQY-CQSZACIVSA-N 315.438 4.346 0 50 DIAA Cc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)cc1Cl 587001 HWMZMYKAQXNSFW-UHFFFAOYSA-N 313.740 4.007 0 50 DIAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc(OC(F)F)cc1 1009251 HNBAORGRJXDCDQ-UHFFFAOYSA-N 315.678 4.333 0 50 DIAA FC(F)(F)c1cccc(Br)c1Br 2598089 OZEVVXUSTAMOBK-UHFFFAOYSA-N 303.903 4.230 0 50 DIAA CCc1ccc(OCCCCOc2ccccc2OC)cc1 2904444 AIWGETSVELTBRZ-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA FC(F)(F)c1cccc(N2CCN(C[C@H]3CC=CCC3)CC2)c1 4980589 JQYDSAVYMCXYTA-HNNXBMFYSA-N 324.390 4.184 0 50 DIAA CCCCCC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 12404342 BPNKIRHYZRTBKK-UHFFFAOYSA-N 316.445 4.222 0 50 DIAA COc1ccc(NC(=O)c2cccc(Br)c2)c(C)c1 13326914 ZHOYIDMYWIWVKZ-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA CC(C)=C[C@@H]1[C@@H](C(=O)N(C2CC2)[C@@H](C)c2ccccn2)C1(C)C 229758883 GBYASDUHXQUVPI-LESCRADOSA-N 312.457 4.372 0 50 DIAA O=C(C[C@@H]1CCc2ccccc21)Nc1ccc2scnc2c1 604281524 DBYSBWQBOMCVIZ-ZDUSSCGKSA-N 308.406 4.355 0 50 DIAA CO[C@H](C)c1cccc(NC(=O)N2CCCC3(CC2)CC3)c1 626354420 MMPZKXYBJXJUJU-CQSZACIVSA-N 302.418 4.192 0 50 DIAA Cc1nc2c([nH]1)CN(Cc1ccc(C3CCCCC3)s1)CC2 825277068 ZOQHWGBFIYTFJR-UHFFFAOYSA-N 315.486 4.386 0 50 DIAA CC[C@@]12C[C@H]1CN(Cc1cnc(-c3ccccc3OC)s1)C2 1772808807 BRTTWFDMWZFPMP-UGSOOPFHSA-N 314.454 4.051 0 50 DIAA O=C(N[C@H]1C[C@H](Sc2ccccc2)C1)c1ncccc1C1CC1 1875405842 PRJQQQGUWXKRLU-KOMQPUFPSA-N 324.449 4.012 0 50 DIAA CC(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1 30115 ACHHNNCGMHNGDA-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 303060 KZDMDWTWPJSEQG-UHFFFAOYSA-N 320.270 4.431 0 50 DIAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)C(F)(F)F 303124 BAVGWJYFPLBMRQ-UHFFFAOYSA-N 319.286 4.039 0 50 DIAA COc1cccc(NC(=O)/C=C/c2c(F)cccc2Cl)c1 461657 VHXRLKYXNZJFPW-CMDGGOBGSA-N 305.736 4.140 0 50 DIAA CCOc1ccc([C@H]2CC(=O)n3c(nc4ccccc43)S2)cc1 462770 IVNIEGLJUXDJDF-MRXNPFEDSA-N 324.405 4.312 0 50 DIAA Cc1cccc(NC(=O)CSc2ccc3ccccc3n2)c1 466201 PHERELRODFZRLD-UHFFFAOYSA-N 308.406 4.274 0 50 DIAA CC[C@H](Oc1ccc2c(C)cc(=O)oc2c1)C(=O)c1ccccc1 489646 MBMUYZNCTXYWPW-KRWDZBQOSA-N 322.360 4.142 0 50 DIAA biogenic CC1(C)CC(=O)c2cnn(-c3ccc(C(F)(F)F)cc3)c2C1 1422546 CVEIXBYPFKZGEW-UHFFFAOYSA-N 308.303 4.046 0 50 DIAA CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 3875998 JGMOKGBVKVMRFX-HQZYFCCVSA-N 312.453 4.500 0 50 DIAA world CC(=O)c1ccccc1OCCOc1cccc2ccc(C)nc12 4840957 RYTPEJYBTJCVFF-UHFFFAOYSA-N 321.376 4.204 0 50 DIAA COc1cccc(-c2noc(-c3cc(Cl)ccc3OC)n2)c1 4858545 IXGMBEROOGNWMT-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA CC(C)c1cc(C2CCN(Cc3c[nH]c4ccccc34)CC2)n[nH]1 67847023 IQYCWUNTVVIYRW-UHFFFAOYSA-N 322.456 4.394 0 50 DIAA Cc1ccc(CN(C)C(=O)c2sc(C(C)C)nc2C)s1 76174690 LCXKAKDPZHWDBO-UHFFFAOYSA-N 308.472 4.217 0 50 DIAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 101430449 QAUXTLSTIJIAJC-YXMPFFBPSA-N 309.862 4.125 0 50 DIAA Cc1c(NC(=O)N2CC[C@@H](c3ccccc3)C2)cccc1N(C)C 180147349 XZKWRQZJBAEPIT-QGZVFWFLSA-N 323.440 4.082 0 50 DIAA Cc1cc([C@@H]2CCCCN2Cc2ccc3ccn(C)c3c2)no1 216003459 IQSKYMHVEFTXJW-SFHVURJKSA-N 309.413 4.202 0 50 DIAA Cc1cccc(NC(=O)[C@H](C)N2C[C@@H](C)[C@@H]2c2ccccc2)c1 229380521 NVDSQEUHZKENKS-JTDSTZFVSA-N 308.425 4.015 0 50 DIAA Cc1cccnc1-c1noc(C[C@@H]2CCCc3ccccc32)n1 329564389 KCJRDMMCXHWBPG-HNNXBMFYSA-N 305.381 4.103 0 50 DIAA Cc1c(NC(CCC(F)(F)F)CCC(F)(F)F)cnn1C 863984655 XTRWNHIXJABOHL-UHFFFAOYSA-N 317.277 4.194 0 50 DIAA CC(C)(C)[C@H]1CN(Cc2cnsc2)C[C@@H](c2ccccc2)O1 1875248651 DQTUBJLLUDPDMT-DLBZAZTESA-N 316.470 4.131 0 50 DIAA Oc1nc(-c2ccc(Cl)cc2)nc2oc(-c3ccccc3)nc12 2084443325 FJNWGQSTZSYQIL-UHFFFAOYSA-N 323.739 4.311 0 50 DIAA OC[C@]1(NCc2cccc(CC3CCC3)c2)CC2CCC1CC2 2325842362 WAZBMJPYAFVWIL-FBPXKMNZSA-N 313.485 4.060 0 50 DIAA Cc1c(C)c2ccc(O[C@@H](C)C(=O)c3ccccc3)cc2oc1=O 82529 CAYRRGRUGPCPSI-AWEZNQCLSA-N 322.360 4.060 0 50 DIAA Fc1ccccc1COc1cccc(CNCc2ccncc2)c1 360376 FXPGJDAMUCOOSH-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA CC(C)(C)CC(C)(C)NC(=O)c1ccc(Br)cc1 1049131 KNJLEPPBGBHRDA-UHFFFAOYSA-N 312.251 4.394 0 50 DIAA CCCCCOc1ccc(C(=O)CCCCCC(=O)O)cc1 2579992 MQZPCXPDYOCOSI-UHFFFAOYSA-N 306.402 4.473 0 50 DIAA CCCCc1ccc(NC(=O)CSc2c(C)n[nH]c2C)cc1 2866581 DASNTKMQBCXSDH-UHFFFAOYSA-N 317.458 4.100 0 50 DIAA C[C@@H]1CCC[C@H](NC2CCN(CCc3ccccc3)CC2)[C@@H]1C 4022883 NOOVCEBGGLCWNR-OPYAIIAOSA-N 314.517 4.108 0 50 DIAA CC(C)[C@H](Nc1nc2ccccc2s1)n1nnc2ccccc21 5285058 VWSOFAVFWSTRDU-MRXNPFEDSA-N 323.425 4.308 0 50 DIAA c1cncc(Cn2ccc(-c3cccc(-c4ccoc4)c3)n2)c1 20451730 YTESMFZHAICODK-UHFFFAOYSA-N 301.349 4.253 0 50 DIAA OCc1ccc(OCc2ccccc2)cc1OCc1ccccc1 39027207 XPKZCTCRUPIJEF-UHFFFAOYSA-N 320.388 4.337 0 50 DIAA in-vitro Clc1ccc(CN2CCCC[C@H]2CCn2ccnc2)s1 77438312 ARPNQHLZWSEHGS-ZDUSSCGKSA-N 309.866 4.043 0 50 DIAA C[C@@H](c1ccco1)n1cc(-c2ccc(Cl)c(Cl)c2)nn1 91914692 IHIGOYPJPCXALB-VIFPVBQESA-N 308.168 4.454 0 50 DIAA CC(C)(C)c1ccc(C(=O)NCC2CC(F)(F)C2)cc1Cl 622613387 OBQOJLISLMUNFA-UHFFFAOYSA-N 315.791 4.413 0 50 DIAA CCCCCc1nc(-c2sccc2C)n([C@H]2CCOC2)n1 1772814018 FPLBFBFAXHHOQF-ZDUSSCGKSA-N 305.447 4.009 0 50 DIAA CC1(C)C[C@@H]1c1nc(COc2ccccc2)nn1-c1ccccc1 1875347369 MNXNSTJTMGQBBA-QGZVFWFLSA-N 319.408 4.360 0 50 DIAA CCOc1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O 69274 UYACNXVORCSOFR-UHFFFAOYSA-N 317.344 4.039 0 50 DIAA CCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 174682 GBUDNFCOKZGWPN-UHFFFAOYSA-N 300.745 4.497 0 50 DIAA C[C@@H](CN1CCCCC1)OC(=O)c1ccc(Cl)cc1Cl 316897 VOXVNRCZYRFDLV-NSHDSACASA-N 316.228 4.025 0 50 DIAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 363360 QWMGAXXTVNIRNY-SNVBAGLBSA-N 310.180 4.399 0 50 DIAA CC[C@@H](c1ccccc1)[C@H](C)OC(=O)c1ccccc1C(=O)O 390815 DDGVQXSIAHQHDZ-DZGCQCFKSA-N 312.365 4.124 0 50 DIAA COc1ccc(C=O)cc1OCc1ccc(Cl)cc1Cl 438717 PQEBIWPTBHQIQJ-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA O=C(CNc1cccc(Cl)c1)c1ccc(Br)cc1 446455 YBAUDKRGULSXJG-UHFFFAOYSA-N 324.605 4.397 0 50 DIAA Cc1nnc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)s1 465590 WYTNJZWSMAUVDJ-FOWTUZBSSA-N 321.405 4.026 0 50 DIAA COc1ccc(-n2cc(C=O)c(-c3ccc(SC)cc3)n2)cc1 732212 XEMPTLCAULEQIT-UHFFFAOYSA-N 324.405 4.082 0 50 DIAA CCCCNC(=O)CCCOc1ccc(Cl)cc1Cl 2875018 CEOVEOXRIQWCHG-UHFFFAOYSA-N 304.217 4.069 0 50 DIAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)CC(C)C 4869850 IDFMTUVZQRQGPY-UHFFFAOYSA-N 324.380 4.488 0 50 DIAA Cc1cc(NC2CCCCC2)n2ncc(-c3ccccc3)c2n1 6786082 ZHQQRLHSMLBUNI-UHFFFAOYSA-N 306.413 4.449 0 50 DIAA CC[C@@H](O)c1nc2ccccc2n1CCCCOc1ccccc1 7548525 HCAYYQLESAJNMU-LJQANCHMSA-N 324.424 4.339 0 50 DIAA Nc1c(C(=O)Nc2cccc3ccccc23)sc2ncccc12 10010323 UMLUJTMYSJDHFL-UHFFFAOYSA-N 319.389 4.284 0 50 DIAA CC[C@@H](C)n1nccc1NC(=O)CCCc1c[nH]c2ccccc12 55414194 YOWAWBIOPRVOKO-CQSZACIVSA-N 324.428 4.297 0 50 DIAA COCc1nn2c(-c3ccsc3)ccnc2c1-c1ccccc1 67640749 CPQQPHOJSQLBEU-UHFFFAOYSA-N 321.405 4.271 0 50 DIAA Cc1nnc(-c2ccccc2CCOc2ccc(Cl)cc2)o1 91626180 CJEQBHNVUSAAGB-UHFFFAOYSA-N 314.772 4.320 0 50 DIAA O=C(NCc1cccnc1)c1cc(-c2ccccc2)ccc1Cl 110157629 NZRCQEKCFURLTB-UHFFFAOYSA-N 322.795 4.332 0 50 DIAA Cc1ccc(C(=O)C(=O)Nc2cccc(NC3CCCC3)c2)cc1 170630635 UTDRNYSZLPWKGT-UHFFFAOYSA-N 322.408 4.171 0 50 DIAA C[C@]12CC[C@H]3[C@@]1(C)C[C@@]32C(=O)Nc1ccc(Br)cc1 245227678 SQKXZXNUXWFJFG-UKMLZYKCSA-N 320.230 4.214 0 50 DIAA CC(C)(c1nc(-c2ccc(Oc3ncccn3)cc2)no1)C1CC1 288836767 ADJSVIVGURGRJC-UHFFFAOYSA-N 322.368 4.007 0 50 DIAA O=C(Nc1cccc2ccsc12)c1cc2ccccc2c(O)n1 408513633 JDELOJZEBWOZJN-UHFFFAOYSA-N 320.373 4.407 0 50 DIAA COc1ccccc1[C@H](C)CC(=O)Nc1scnc1C(C)C 456452777 KHMXFLCZJVQYRI-GFCCVEGCSA-N 318.442 4.407 0 50 DIAA Cc1ccc(-c2nc(=NC3CC(C)C3)c3ccccc3[nH]2)s1 1162707105 VLLIWAQEVGIWBJ-UHFFFAOYSA-N 309.438 4.299 0 50 DIAA Cc1ccc(CN(C)C(=O)c2cc(F)ccc2-c2ccoc2)nc1 1297408190 VIMSVQZPLLUNMI-UHFFFAOYSA-N 324.355 4.061 0 50 DIAA Cc1ccc(C[C@H]2CCCN2c2nccc3cnccc23)cc1 2325854759 SWJXKLRMEWNXIL-GOSISDBHSA-N 303.409 4.150 0 50 DIAA Cc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCCC4)cc1 206214 OOJIMTFLNVFUBD-UHFFFAOYSA-N 322.433 4.297 0 50 DIAA O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(F)c1 236332 VADOIVQKQTXNMK-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA COc1cc(SC)ccc1C(=O)Nc1ccc(C)c(C)c1 373335 IZSJAKRIXXNHCX-UHFFFAOYSA-N 301.411 4.286 0 50 DIAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccncc1 447784 VMSCOTBVJFHEJL-UHFFFAOYSA-N 315.332 4.142 0 50 DIAA Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1 553246 CMSFNGUCDZUPKY-LJQANCHMSA-N 318.376 4.355 0 50 DIAA Cc1ccc(C(=O)C[C@H](C(=O)O)c2c(C)[nH]c3ccccc23)cc1 4488160 DTRLWEPPVCXYIH-INIZCTEOSA-N 321.376 4.226 0 50 DIAA C[C@H]1CN(C[C@H](C)Cc2ccc(C(C)(C)C)cc2)C[C@@H](C)O1 13545798 RYAUSSKQMZRMAI-ZACQAIPSSA-N 303.490 4.272 0 50 DIAA endogenous,in-man c1ccc(CN2CCN(Cc3ccc4ccccc4c3)CC2)cc1 19536236 HIZIGRVGOMXQPT-UHFFFAOYSA-N 316.448 4.158 0 50 DIAA CCn1ncc2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc21 20615826 SFGVMDMKBYSRNU-UHFFFAOYSA-N 309.266 4.276 0 50 DIAA CC[C@H](C)Oc1ccccc1-c1nc2c([nH]1)c(C(C)C)nn2C 55152771 NSWATXGDWLFCLW-LBPRGKRZSA-N 312.417 4.264 0 50 DIAA CCCOc1ccccc1N[C@H](C)c1ccc(-n2cncn2)cc1 182098287 QPULRUGCRBDQFK-OAHLLOKOSA-N 322.412 4.229 0 50 DIAA O=C(O)c1ccc(NC(=O)c2coc3ccccc23)cc1Cl 238185093 PZCVOCQCEQINIQ-UHFFFAOYSA-N 315.712 4.037 0 50 DIAA O[C@]12O[C@@]34CCCC[C@@H]3C[C@@]13CCC[C@H]2C[C@@H]1CCCC[C@@]13O4 252693872 GMYSGDXPXKUMOX-SLLBGGHUSA-N 318.457 4.131 0 50 DIAA biogenic Cc1noc(C)c1[C@H](C)Nc1cnc2cc(Cl)ccc2n1 623970943 FTXIRZKKSAZPKT-QMMMGPOBSA-N 302.765 4.061 0 50 DIAA O=C1Nc2cc(Cl)ccc2/C1=C\c1cccc(-n2cccn2)c1 760211093 MPFQHKOUXBRJTK-MHWRWJLKSA-N 321.767 4.018 0 50 DIAA CN(CCCOc1ccccc1Cl)CC[C@@H]1CC1(F)F 1772705180 QXCKCXACDGUALL-GFCCVEGCSA-N 303.780 4.086 0 50 DIAA c1ccc2oc(-c3nccn3[C@@H]3CCCN4CCC[C@H]34)cc2c1 1772805373 MLGXFFWIAQAMKM-HZPDHXFCSA-N 307.397 4.096 0 50 DIAA CC1CCC(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 1875260262 BEYGIMFGEJQTSL-UHFFFAOYSA-N 317.326 4.287 0 50 DIAA Cc1ccc(/C=C/C(=O)O[C@H]2CCC[C@@H]2c2cccnc2)s1 2325743043 YBSCFMWMAAOVGH-ZUQFGZKASA-N 313.422 4.344 0 50 DIAA Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1 56954 OCWYEMOEOGEQAN-UHFFFAOYSA-N 315.804 4.385 0 50 DIAA biogenic,in-man c1ccc(Cc2nc3ccccc3n2CCN2CCCCC2)cc1 174019 VLYNCEGTKLNTLR-UHFFFAOYSA-N 319.452 4.113 0 50 DIAA CC1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21 178461 HXOQDQKAGGOWHC-UHFFFAOYSA-N 303.361 4.203 0 50 DIAA Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccccc1 289480 ANEGFGCFMDZSBX-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA CCOc1ccc(C(=O)Nc2ccccc2OCC)cc1Cl 314504 OTXTUTMQJVGVPN-UHFFFAOYSA-N 319.788 4.390 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(F)c(F)c1 474593 CSUBNIQOVPCWIG-VIFPVBQESA-N 311.715 4.024 0 50 DIAA Nc1nnc(SCc2cccc(Oc3ccccc3)c2)s1 509264 KETFZDAKOTZWFB-UHFFFAOYSA-N 315.423 4.205 0 50 DIAA CC(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1 556612 OSMPABJVFQRYKO-UHFFFAOYSA-N 320.392 4.376 0 50 DIAA Cc1ccc(C(=O)CCNc2ccc(Br)cc2)cc1 732256 YOTBXRASDQGMCM-UHFFFAOYSA-N 318.214 4.442 0 50 DIAA O=C(NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 2846168 JSAVEDRWFJKFEU-UHFFFAOYSA-N 323.820 4.142 0 50 DIAA CCOc1ccccc1NC(=O)COc1cc(C)c(C)cc1C 2879700 CGYPAPNCXRCNAG-UHFFFAOYSA-N 313.397 4.028 0 50 DIAA C[C@@H]1Cc2ccccc2N1C(=S)Nc1ccc(F)cc1F 6571800 YGSRWYGKDMJXSK-SNVBAGLBSA-N 304.365 4.113 0 50 DIAA Cc1ccc2c(C)c(C(=O)N(C)[C@H](C)c3ccon3)oc2c1C 12208508 VCEBMVZKQCZQGT-CYBMUJFWSA-N 312.369 4.179 0 50 DIAA C/C(=C\c1ccccc1)[C@H]1CC(=O)Nc2c1c(C(C)(C)C)nn2C 65385356 TZUJWJWPFXKRPW-HFBDAHEESA-N 323.440 4.247 0 50 DIAA Fc1cccc(F)c1CC[C@H]1CCCN(Cc2ccncc2)C1 71764553 KFIYTBMYOWINFK-OAHLLOKOSA-N 316.395 4.205 0 50 DIAA Cc1ccc([C@@](C)(O)[C@H](c2ccccc2)c2ccccn2)cc1 71767123 CIGLPRDDEJOFFY-NHCUHLMSSA-N 303.405 4.430 0 50 DIAA c1ccc(-c2ccccc2CN2CC(c3cccnc3)C2)cc1 72164213 SAKCDFRODNPUDR-UHFFFAOYSA-N 300.405 4.348 0 50 DIAA BrC12[C@H]3CC[C@@H](C3)C1(Br)[C@H]1CC[C@H]2C1 101003310 BPTZBTOKBHDYIB-JCPPKONASA-N 320.068 4.114 0 50 DIAA COc1ccc(-c2nc(-c3cncc(C)c3)cs2)cc1OC 170606698 ZXJYNKBZVHTTNV-UHFFFAOYSA-N 312.394 4.198 0 50 DIAA COc1ccc(-c2nc(NC(=O)[C@@H](C)C3CC3)sc2C)cc1 178376459 OOSADYNWTUXZGD-JTQLQIEISA-N 316.426 4.112 0 50 DIAA C[C@H](NCc1cnn(CC(F)(F)F)c1)c1cccc(C2CC2)c1 340268248 RALSOBDOZZLPGN-LBPRGKRZSA-N 323.362 4.174 0 50 DIAA Cc1nc(Cc2ccccc2)sc1C(=O)O[C@@H]1C=CCCC1 733443398 PFXLQZOJERGHMT-OAHLLOKOSA-N 313.422 4.308 0 50 DIAA c1ccc(-c2nc(NCC3CSC3)c3ccccc3n2)cc1 1458530945 ZJRFGDJMLICESF-UHFFFAOYSA-N 307.422 4.072 0 50 DIAA Cc1cc(O)c(Cl)cc1-c1ccc(NC2CCCC2)nn1 1772700560 DWWNHSFDDROKBN-UHFFFAOYSA-N 303.793 4.166 0 50 DIAA Cc1c(-c2nccn2CC[C@H]2CCCOC2)oc2ccccc12 1857672750 FXAOYHLAZHCBEY-OAHLLOKOSA-N 310.397 4.421 0 50 DIAA CC(C)(C(=O)N1CCCc2occc2C1)c1cscc1Cl 2325825590 WFYWZOQRFJHQIN-UHFFFAOYSA-N 323.845 4.247 0 50 DIAA O=C(COC(=O)c1ccccc1Cl)c1ccc(Cl)cc1 72778 HGSLURSUZKFJKZ-UHFFFAOYSA-N 309.148 4.033 0 50 DIAA C[C@@H]1CCC[C@@H](C)N1C(=O)C(C)(C)Oc1ccc(Cl)cc1 460709 VZWDDHKVUYNTOD-CHWSQXEVSA-N 309.837 4.287 0 50 DIAA Cc1cc2nc(NC(=O)NC3CCCCC3)sc2cc1C 528987 YUGNSXJDANESTR-UHFFFAOYSA-N 303.431 4.367 0 50 DIAA COc1ccc(OC)c(NC(=O)/C=C/c2cccc(Cl)c2)c1 1952240 UCKPOZWDKLDMAF-RMKNXTFCSA-N 317.772 4.009 0 50 DIAA CCOC(=O)c1ccccc1Nc1cc(C)nc2ccccc12 4662958 JVWGPRIKUDSPHW-UHFFFAOYSA-N 306.365 4.464 0 50 DIAA COc1ccc([C@H](C)n2c(C)c3c(C)nnc(C)c3c2C)cc1 4744431 HCJFDHHBUCXINJ-ZDUSSCGKSA-N 309.413 4.283 0 50 DIAA CCCCc1ccc(NC(=O)c2cccc(OC(C)=O)c2)cc1 4869165 TXQVYTSIGQUDKE-UHFFFAOYSA-N 311.381 4.207 0 50 DIAA Cc1ccc(-n2c(Cc3cccs3)n[nH]c2=S)c(C)c1 5687721 AFRSFEXFOGGVHN-UHFFFAOYSA-N 301.440 4.199 0 50 DIAA CC(C)(C)C(=O)Nc1cccc(NC(=O)C2CCCCC2)c1 12138455 RRMBJEABLCDMSM-UHFFFAOYSA-N 302.418 4.190 0 50 DIAA O=C(N1CCCC1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 16320075 NDULMDKMWCMYJL-AGXSTUJCSA-N 309.453 4.147 0 50 DIAA Cc1ccc(-c2c(C(F)(F)F)nn3c(C)cc(C)nc23)cc1 21799427 AGBRGEFGXMVCTD-UHFFFAOYSA-N 305.303 4.340 0 50 DIAA CC[C@H](NC(=O)c1ccc(-c2cc[nH]n2)cc1)c1cccs1 91943720 FBJIFEUTLMBRLP-AWEZNQCLSA-N 311.410 4.019 0 50 DIAA Cc1ccc2c(NC(=O)CCc3ccccc3)c(C)ccc2n1 198778177 XEBYCWIFESCKTI-UHFFFAOYSA-N 304.393 4.423 0 50 DIAA CCn1ccnc1CN(C)Cc1ccccc1-c1ccc(C)o1 214978662 LDYAGQCLTAHVJS-UHFFFAOYSA-N 309.413 4.103 0 50 DIAA COC1CCC(N(C)C(=O)[C@@H]2CC[C@@H]3CCCC[C@H]3C2)CC1 252487135 SFEQGQWRQUKZNP-HYLCPLCXSA-N 307.478 4.009 0 50 DIAA FC(F)(F)c1cnc(-c2csc(NC3CC3)n2)c(Cl)c1 263640147 ZEYUXSQTALFLFR-UHFFFAOYSA-N 319.739 4.452 0 50 DIAA Cc1nn(C(C)C)cc1CN[C@H]1CCc2sc(Cl)cc21 352468564 ZKYQAGPWVHRGGN-ZDUSSCGKSA-N 309.866 4.264 0 50 DIAA CC(C)c1nnc(CN2CCCCc3cc(Cl)ccc32)o1 661869710 CODPOFHIACBFIF-UHFFFAOYSA-N 305.809 4.189 0 50 DIAA CCN1CCn2c3c(c4cc(Br)ccc42)CCC[C@H]31 74817 VRTKXFMWBVSAET-OAHLLOKOSA-N 319.246 4.117 0 50 DIAA O=C(CCSc1ccc(Cl)cc1)NCc1ccccc1 379245 YYCUDBFPZAJOHX-UHFFFAOYSA-N 305.830 4.139 0 50 DIAA CCN(CC)CCN(CC)C1CCC(c2ccccc2)CC1 22027382 YHJHAUCEPJCWQN-UHFFFAOYSA-N 302.506 4.377 0 50 DIAA Cc1ccc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)c(C)n1 72120667 BBFKMPBVJPAGMW-SFHVURJKSA-N 310.441 4.146 0 50 DIAA c1cncc(CNc2cc(-c3ccsc3)c3cc[nH]c3n2)c1 72163278 RCQUQGPXESCLKY-UHFFFAOYSA-N 306.394 4.299 0 50 DIAA COCCC[C@@H]1CCCN(Cc2c(C)ccc3ncccc23)C1 77379939 ZDWPTPOWAKFKBV-KRWDZBQOSA-N 312.457 4.182 0 50 DIAA CCCNC(=O)c1ccccc1-c1cccc2nc(C)ccc12 96165738 OGULNNFPFWOTJU-UHFFFAOYSA-N 304.393 4.350 0 50 DIAA CC(C)=CCC[C@H](C)N[C@@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 244842381 UPVGLTARKYVTCB-KCNXKABGSA-N 305.506 4.431 0 50 DIAA Cc1ccc(C)c(-n2ncc(N[C@H](C)c3cnc(C)cn3)c2C)c1 427838195 AWGHVRSQZASEQV-OAHLLOKOSA-N 321.428 4.069 0 50 DIAA Cc1nc(C)c(F)c(Sc2ncc(-c3ccccc3)o2)n1 1875258418 WBJHHQPNJOFTJA-UHFFFAOYSA-N 301.346 4.039 0 50 DIAA CCc1ccc(CN[C@H](Cc2ccncc2)c2cccnc2)cc1 1875322788 IDOCFPLURUXXJN-OAQYLSRUSA-N 317.436 4.113 0 50 DIAA C[C@H]1CC(NC(=O)NCc2ccsc2Cl)C[C@H](C)C1 2325842729 GVGNSLRAZQLHRF-NXEZZACHSA-N 300.855 4.025 0 50 DIAA C[C@@H](NC(=O)CSc1ccc(Cl)cc1)c1ccccc1 37682 KIBNXSVTSGOESM-GFCCVEGCSA-N 305.830 4.310 0 50 DIAA Cc1c(CC(Cl)(Cl)Cl)c2c(n1O)CC(C)(C)CC2=O 89490 JUAZIIXNHHYISS-UHFFFAOYSA-N 324.635 4.102 0 50 DIAA CN(C)c1ccc(C(=O)c2ccc(N(C)C)c3ccccc23)cc1 328129 AGCZLPSWSLXJRK-UHFFFAOYSA-N 318.420 4.203 0 50 DIAA COc1ccc(C=O)cc1COc1cccc(C(F)(F)F)c1 373340 WKJZHVKGLHYSKI-UHFFFAOYSA-N 310.271 4.106 0 50 DIAA CCOC(=O)c1cnc2c(OC)cccc2c1Oc1ccccc1 1392830 FTVRZRQVJFHSHX-UHFFFAOYSA-N 323.348 4.212 0 50 DIAA CCCCOC(=O)c1ccc(OC(=O)Nc2ccccc2)cc1 1738022 VMYWIRMFYPXNGD-UHFFFAOYSA-N 313.353 4.254 0 50 DIAA OCc1nc(-c2ccccc2Cl)c2cc(Cl)ccc2n1 44198819 FKDMILITBFQKKT-UHFFFAOYSA-N 305.164 4.096 0 50 DIAA CCC[C@H](C)CN1CCC(n2cc(-c3ccccc3)nn2)CC1 55089393 BDIPXEPENWNUES-INIZCTEOSA-N 312.461 4.018 0 50 DIAA C[C@@H](c1ccc(-c2ncnc3[nH]ccc23)cc1)N1CCCCC1 97521953 QJHICZVGARPPML-AWEZNQCLSA-N 306.413 4.172 0 50 DIAA C[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 101430441 QAUXTLSTIJIAJC-JUFZMCDQSA-N 309.862 4.125 0 50 DIAA O=C(c1ccco1)N1CCC(c2ccccc2C(F)(F)F)CC1 169349287 XYJQLAUDGZWFOD-UHFFFAOYSA-N 323.314 4.318 0 50 DIAA CO[C@@H]1CCC[C@@H]1N[C@@H](C)CC(C)(C)c1c[nH]c2ccccc12 239527642 ATOQGYVKUHKFHI-ZOCIIQOWSA-N 314.473 4.381 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)O 245239779 MGMOLZNAUACBCR-FYKNWRSHSA-N 318.457 4.011 0 50 DIAA C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@H]1CCC2=O 254439698 UVUJMCURBIDHPW-ZMNCIIHQSA-N 306.421 4.115 0 50 DIAA C[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(c2nccc3ccsc23)C1 328592723 VMCMSPDJZKDULC-FMKPAKJESA-N 315.486 4.138 0 50 DIAA CCCC[C@@H]1C=CCN1C(=O)c1cccc(-c2ccc(O)cn2)c1 534649822 LIPCNOMGUGRICB-QGZVFWFLSA-N 322.408 4.025 0 50 DIAA Cc1ccc([C@H](O)c2cncc(-c3ccc4n[nH]cc4c3)c2)cc1 2325864917 FPHATKQIEHIKRG-FQEVSTJZSA-N 315.376 4.015 0 50 DIAA C[C@@H](NC(=O)COc1ccccc1C(C)(C)C)c1ccccc1 133645 GUIRAYYSKSYDHY-OAHLLOKOSA-N 311.425 4.240 0 50 DIAA O=c1oc2ccc(Br)cc2cc1-c1ccccc1 199121 DDDRDLGIASLNEU-UHFFFAOYSA-N 301.139 4.223 0 50 DIAA CC(=O)C(C(C)=O)[C@H]1c2ccccc2Oc2ccc(Cl)cc21 4634820 UVMXTWKYFJFXEM-SFHVURJKSA-N 314.768 4.372 0 50 DIAA COCCSc1ccccc1C(=O)NC1CCCCCCC1 4740569 CATYATYUSMHEPM-UHFFFAOYSA-N 321.486 4.268 0 50 DIAA COc1ccc([C@@H](C)NC(=O)Nc2ccc3c(c2)CCC3)cc1 20551165 NNRYAXSCVZWXPL-CYBMUJFWSA-N 310.397 4.067 0 50 DIAA CN(Cc1cccc(Cl)c1Cl)C[C@H](O)c1ccccc1 23280106 NPKAJJMXYLLONV-HNNXBMFYSA-N 310.224 4.159 0 50 DIAA O=C(CCCc1ccc(Cl)cc1)NCc1cc(F)ccc1F 77303971 PMEDXQZHALPFAX-UHFFFAOYSA-N 323.770 4.257 0 50 DIAA CN(C(=O)NC[C@@H]1CCCO[C@@H]1C(C)(C)C)C1CCCCCC1 170631344 GGLIQAFVDOZMCE-RDJZCZTQSA-N 324.509 4.192 0 50 DIAA C[C@H](NCc1ccccc1OC1CCC1)c1ccc2c(c1)CCO2 180972689 KLWLOQOMKTVYRV-HNNXBMFYSA-N 323.436 4.404 0 50 DIAA C[C@@H](NCc1ccccc1OC1CCC1)c1ccc2c(c1)CCO2 180972703 KLWLOQOMKTVYRV-OAHLLOKOSA-N 323.436 4.404 0 50 DIAA Clc1ccc(-c2cnc(N3CC[C@@]4(CCOC4)C3)s2)cc1 413186283 OVJIJERQEJDVOA-MRXNPFEDSA-N 320.845 4.080 0 50 DIAA Cc1cc(Cl)cc(C)c1CNCc1cn2cccc(F)c2n1 2325825859 FOQPZJSKOJRUBP-UHFFFAOYSA-N 317.795 4.033 0 50 DIAA CCOC(=O)c1cnc2c(CC)cccc2c1NCc1ccco1 131533 LQUBHRFJCLXLSX-UHFFFAOYSA-N 324.380 4.179 0 50 DIAA Cc1ccc(C)c(C(=O)Nc2ccc(Br)cc2)c1 514755 LSVUCCRLBIPTBQ-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA O=C1c2ccccc2N[C@H](c2ccccc2F)N1Cc1ccco1 553822 JODVKNSZADYOEQ-SFHVURJKSA-N 322.339 4.185 0 50 DIAA C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(Cl)c1Cl 1170354 HWNHRECBFJGFJT-SNVBAGLBSA-N 310.180 4.399 0 50 DIAA Nc1nn(-c2ccc(Cl)cc2Cl)cc1-c1cccs1 1402399 DWULUPISBUSWSB-UHFFFAOYSA-N 310.209 4.490 0 50 DIAA CC1(C)CC(NC(=O)c2ccc(C(C)(C)C)cc2)CC(C)(C)N1 4722800 QFJATPPWQUNLGC-UHFFFAOYSA-N 316.489 4.023 0 50 DIAA O=C(Nc1ccccc1Cl)c1ccc(Br)s1 6495746 ORNHRCGWJVSKPX-UHFFFAOYSA-N 316.607 4.416 0 50 DIAA Cc1ccccc1CN1CCC(C(=O)Nc2ccccc2C)CC1 16606531 NWDXAHQHAPAIJV-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA Cc1cc(C)nc(Cn2ccnc2-c2oc3ccccc3c2C)n1 71745481 PFVRHTFLQLMABQ-UHFFFAOYSA-N 318.380 4.060 0 50 DIAA Cc1ccc([C@](C)(O)[C@H](c2ccccc2)c2ccccn2)cc1 71767122 CIGLPRDDEJOFFY-RTWAWAEBSA-N 303.405 4.430 0 50 DIAA COc1ccc(CN[C@@H]2CC3(CCCC3)Oc3ccccc32)cn1 126477186 XYOLMDYTVVZLLI-QGZVFWFLSA-N 324.424 4.016 0 50 DIAA Cc1[nH]c2ccc(Cl)cc2c1C(=O)N1CCCC2(CC2)C1 184110380 WESMQYQKQTUCBS-UHFFFAOYSA-N 302.805 4.146 0 50 DIAA Cc1cc([C@@H](C)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)no1 290316322 CQGVTBIVGUJVON-GFCCVEGCSA-N 312.417 4.340 0 50 DIAA Cc1ccc2nc([C@H](Nc3nc(C)cnc3C)C(C)C)[nH]c2c1 1529092543 UPXMDQSKVFGQHH-MRXNPFEDSA-N 309.417 4.087 0 50 DIAA Cc1nc2c([nH]1)[C@H](C(=O)Nc1ccc(-c3ccco3)cc1)CCC2 2325806334 HNDZNKRZARFLJM-OAHLLOKOSA-N 321.380 4.037 0 50 DIAA C[C@@H]1C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccc(Cl)cc1 34998 LTOSZYPQROLCCO-SMDDNHRTSA-N 306.789 4.094 0 50 DIAA CC(C)Cc1ccc2c(N)c(C(=O)c3ccccc3)sc2n1 322449 WPPYZMBJMSZBRG-UHFFFAOYSA-N 310.422 4.308 0 50 DIAA Cc1ccc(SCC(=O)NCc2ccc(Cl)cc2)cc1 331367 KEBHOHRHJINQTH-UHFFFAOYSA-N 305.830 4.057 0 50 DIAA C[C@H](CCc1ccc(O)cc1)NCCc1cccc(Cl)c1 6667609 SKMLRJBUSBETJM-CQSZACIVSA-N 303.833 4.199 0 50 DIAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3[nH]ncc3c2)c1 20357284 JYSSHTXDRDLBOF-UHFFFAOYSA-N 323.396 4.012 0 50 DIAA O=C(c1ccc2ncsc2c1)N1CCCC[C@@H]1c1cccnc1 97570746 YXISONAJVNXZJN-MRXNPFEDSA-N 323.421 4.059 0 50 DIAA CC[C@](C)(NC(=O)c1ccccc1)c1nc(C2CC2)cs1 177288753 HYTTZCYTPARLJN-KRWDZBQOSA-N 300.427 4.076 0 50 DIAA CC(=O)c1cc(CN2CCCC[C@@H]2c2cccnc2)cs1 216138065 ODZUDGOMBPGABJ-MRXNPFEDSA-N 300.427 4.073 0 50 DIAA CC1=CC[C@H]2CN(C(=O)c3sc(C(C)C)nc3C)C[C@H]2C1 216524700 ZXJLRAZACCJHSP-UONOGXRCSA-N 304.459 4.003 0 50 DIAA Cc1c[nH]nc1CN[C@@H]1CCC[C@@H](c2ccc(Cl)cc2)C1 449730868 GMIHWJREXZRHFY-GDBMZVCRSA-N 303.837 4.188 0 50 DIAA CC(C)Cn1ncc(NC(=O)CC2CC(F)(F)C2)c1C(C)C 450324848 RKENULALWRCEFD-UHFFFAOYSA-N 313.392 4.036 0 50 DIAA Clc1ccsc1CNCCCCN1CCCCCC1 952988651 TWKLMHJOIZUIAF-UHFFFAOYSA-N 300.899 4.147 0 50 DIAA CC(C)c1noc([C@@H]2CCCN2c2nccc3ccccc23)n1 1529120782 JUPKDYQZOBGGNW-HNNXBMFYSA-N 308.385 4.083 0 50 DIAA Cc1cncc(NC(=O)N2CC[C@H](C)C3(CCCCC3)C2)c1 1875260684 RQALUDPDNSMLDF-HNNXBMFYSA-N 301.434 4.214 0 50 DIAA Cc1ccc(NC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1C 129865 SPHAKERPOAKQAJ-UHFFFAOYSA-N 324.424 4.278 0 50 DIAA COc1ccccc1C(=O)Nc1ccccc1N1CCC(C)CC1 558455 RGLPGOGLDMIDST-UHFFFAOYSA-N 324.424 4.184 0 50 DIAA c1ccc(N[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 5331971 YMTDQMJMCNVZCM-LJQANCHMSA-N 300.365 4.090 0 50 DIAA FC(F)(F)c1ccc(Br)c(Br)c1 66055359 CFWJTWLWDMJECT-UHFFFAOYSA-N 303.903 4.230 0 50 DIAA c1coc(-c2nc3nccc(-c4ccc5ccccc5c4)n3n2)c1 71376198 AGBCGNPKWGSNAO-UHFFFAOYSA-N 312.332 4.205 0 50 DIAA c1cncc(-c2nc3n(n2)C2(CCCCC2)Nc2ccccc2-3)c1 408525774 XDALBCRJMVYDTR-UHFFFAOYSA-N 317.396 4.050 0 50 DIAA O=c1oc(-c2ccccc2Cl)nc2sc3c(c12)CCCC3 92434 XJBGZVDDDRWKEL-UHFFFAOYSA-N 317.797 4.449 0 50 DIAA COc1c(Br)cc(Br)c2ccccc12 395138 HNLGVRSNVMKQMJ-UHFFFAOYSA-N 315.992 4.373 0 50 DIAA COc1ccc(Cl)cc1NC(=O)CCCc1ccccc1 458407 PBEDDKVBOZUVAL-UHFFFAOYSA-N 303.789 4.310 0 50 DIAA COc1ccc(NC(=O)c2cc3ccccc3o2)cc1Cl 859453 QYCCZPDWYJQDNS-UHFFFAOYSA-N 301.729 4.347 0 50 DIAA Nc1c(-c2ccccc2)cnn1-c1cccc(C(F)(F)F)c1 2243977 YLTSPFWGOFPTFJ-UHFFFAOYSA-N 303.287 4.140 0 50 DIAA CCC[C@@H](NC(=O)c1csc(C(C)=O)c1)c1ccccc1 20861737 BHICQTSQGIPNIA-OAHLLOKOSA-N 301.411 4.222 0 50 DIAA CN(Cc1csc(-c2cccs2)n1)C(=O)[C@@H]1CC=CCC1 72425074 DQPNTQQDMALEGU-GFCCVEGCSA-N 318.467 4.186 0 50 DIAA CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 138919400 FLIHFLFEJNHHDE-UHFFFAOYSA-N 311.809 4.118 0 50 DIAA CS[C@@H]1CCC[C@H](NC(=O)c2cc3c(C)c(C)ccc3[nH]2)C1 170629980 HQRRGFAGDGQMGZ-UONOGXRCSA-N 316.470 4.189 0 50 DIAA O=C(Nc1ccc2scnc2c1)N1CCC[C@@H]1c1ccco1 172152548 OSJZGZLHFXBBHN-CYBMUJFWSA-N 313.382 4.258 0 50 DIAA Cc1ccc(NC(=O)OC(C)(C)C)cc1N[C@@H](C)[C@@H]1CCOC1 179746569 LXDKYTFSQKOXMN-UONOGXRCSA-N 320.433 4.179 0 50 DIAA C[C@@H](Cc1ccsc1)N(C)C(=O)Nc1ccc2cc[nH]c2c1 194307308 FGXQQEKNDHSEDD-LBPRGKRZSA-N 313.426 4.324 0 50 DIAA CCOc1ccc(C(=O)N(CC)c2ccc3[nH]ccc3c2)cc1 241837498 SKRJYSRQYFNRTO-UHFFFAOYSA-N 308.381 4.233 0 50 DIAA Cc1ccsc1CN1CCN2CCC[C@H]2[C@H]1C1CCCCC1 252427590 LNYKFDYVUPKCTB-PKOBYXMFSA-N 318.530 4.285 0 50 DIAA COc1cc(C)c(NC(=O)c2cccc3c2CCCN3)c(C)c1C 843489742 LKJDAPPXCYPOJX-UHFFFAOYSA-N 324.424 4.231 0 50 DIAA Clc1ccccc1C1(N[C@@H]2CCN(c3ccccc3)C2)CC1 1506398554 DYEDGGCHZWCFQU-OAHLLOKOSA-N 312.844 4.198 0 50 DIAA COCC[C@H]1CCCN(c2cc(C)c3cc4c(cc3n2)CCC4)C1 1704298920 LPCWPVNYANESES-MRXNPFEDSA-N 324.468 4.285 0 50 DIAA CC1(C)CC[C@@H](c2nc([C@@]3(C)CCCCC3(F)F)no2)O1 1875320414 CGFKZIZYHZBEGW-IINYFYTJSA-N 300.349 4.167 0 50 DIAA COc1c(C(=O)O)cccc1-c1cnc(-c2ccccc2)s1 1875352715 BBIHTQYMGUIRME-UHFFFAOYSA-N 311.362 4.184 0 50 DIAA c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)o3)nc2c1 291787 TZHPWEUMBMSGIS-UHFFFAOYSA-N 300.321 4.366 0 50 DIAA Nc1ccccc1SCC(=O)Nc1cccc2ccccc12 415366 AXPAOGUFYLVVGV-UHFFFAOYSA-N 308.406 4.153 0 50 DIAA Cc1ccc(C)c(NC(=S)NC(=O)c2cc3ccccc3o2)c1 452846 GEHFJRXMYPGXGJ-UHFFFAOYSA-N 324.405 4.176 0 50 DIAA O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)s1 1055211 WAQBXQPTJBASAM-UHFFFAOYSA-N 300.210 4.027 0 50 DIAA CCOC(=O)N[C@@H](c1ccccc1F)[C@H]1CCCCCCC1=O 1394473 VWADWCHWRONRRC-YOEHRIQHSA-N 321.392 4.152 0 50 DIAA CCCSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 2062193 BOAPTPIOIYMOEF-UHFFFAOYSA-N 310.422 4.196 0 50 DIAA COc1c(C(=O)NCCSC(C)(C)C)ccc2ccccc12 3001073 PKDGHHYEMUZBGN-UHFFFAOYSA-N 317.454 4.110 0 50 DIAA Cc1ccc(NC(=O)Nc2nnc(C3CCCC3)s2)cc1 16946191 KFVYGEJXGAMUGV-UHFFFAOYSA-N 302.403 4.148 0 50 DIAA Cc1ccccc1Oc1ncccc1CNCc1cccc(O)c1 55414867 LSFUQMQXFICXJT-UHFFFAOYSA-N 320.392 4.178 0 50 DIAA Cc1ccc([C@@H](C)Cc2c(-c3ccccc3)ncn2CCCO)o1 65380622 LWRCYEKAAYHMKS-HNNXBMFYSA-N 324.424 4.180 0 50 DIAA O=C(O)[C@H](C1CCCCC1)C(O)(c1ccccc1)c1ccccc1 71767402 SNDDIMGWBBKTDZ-IBGZPJMESA-N 324.420 4.204 0 50 DIAA CCn1ccc2ccc(CN3CCC(c4ccncc4)CC3)cc21 72430109 RRKCVAOWROADNS-UHFFFAOYSA-N 319.452 4.436 0 50 DIAA Fc1cccc(F)c1CC[C@H]1CCCN(c2nccs2)C1 72477388 WNSQKRSGSFYMSP-GFCCVEGCSA-N 308.397 4.271 0 50 DIAA O=C(c1ncoc1C1CC1)N1CCCC[C@@H]1CCc1ccccc1 82126306 ANDJSSUICJRAAQ-QGZVFWFLSA-N 324.424 4.180 0 50 DIAA COCCC[C@H](C)C(=O)N1CCC[C@@H]1c1cccc(C)c1C 182027845 XMNNVZGQCDBLKU-MAUKXSAKSA-N 303.446 4.030 0 50 DIAA O=C(Nc1ccc(Cl)nc1)[C@H]1C[C@@H]1c1ccccc1Cl 1875255500 HRJUKQIMASAAPA-NEPJUHHUSA-N 307.180 4.131 0 50 DIAA Clc1ccc2cc(OC[C@@H]3C[N@]3CC3CC3)cnc2c1Cl 1875378992 LSMKQANLSFGVNA-YUNKPMOVSA-N 323.223 4.015 0 50 DIAA COc1ccc(O[C@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 514297 YGVZGUIQLDFBHC-CQSZACIVSA-N 321.376 4.254 0 50 DIAA O=C(c1ccccc1)N1C=CC(c2c[nH]c3ccccc23)C=C1 540121 WBAGVPNSMZETHA-UHFFFAOYSA-N 300.361 4.435 0 50 DIAA Fc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1 555363 XHGXDRKPVJEFBM-UHFFFAOYSA-N 304.708 4.108 0 50 DIAA C[C@@H](CCc1ccccc1)NC(=O)CCSc1ccccc1 2876128 BQBGPXYGZLYFPM-INIZCTEOSA-N 313.466 4.306 0 50 DIAA Cc1nc(=S)c2sc3nc4c(cc3c2[nH]1)COC(C)(C)C4 5687691 BNFKQSLUWYJBDE-UHFFFAOYSA-N 317.439 4.062 0 50 DIAA CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccccc1Cl 8479478 XODCOFVAYDNVBF-CQSZACIVSA-N 307.752 4.275 0 50 DIAA CCOc1cc(C(=O)O)ccc1OCc1c(F)cccc1Cl 11822795 RIEPPTQAIIDKKU-UHFFFAOYSA-N 324.735 4.155 0 50 DIAA Cc1cc(CN[C@H](C)Cn2nc(C)cc2C)c2[nH]c(C)c(C)c2c1 11953138 KVYYVNOKQYVPGU-CQSZACIVSA-N 324.472 4.085 0 50 DIAA Cc1nc(C)c(CCN[C@@H](C)c2cc3ccccc3o2)s1 158008910 IZIMUCANZMWUSR-NSHDSACASA-N 300.427 4.399 0 50 DIAA CC(=O)c1cc(Br)c(Cl)cc1C(F)(F)F 263623543 IJXAFXBNZFNYMB-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cc1cc(C[C@H](C)NCC2CCCCC2)n(-c2ccccc2)n1 1178231940 KGJURADMLFJSRX-INIZCTEOSA-N 311.473 4.282 0 50 DIAA CN(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)ccn1 1245667792 RGAJCGUCVDDIHP-UHFFFAOYSA-N 318.376 4.180 0 50 DIAA CCCn1nc(C)c(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1C 1529160077 XXLVGTRYCFLQOG-UHFFFAOYSA-N 324.428 4.260 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)O[C@@H]1CCC[C@@H]1c1cccnc1 2325743027 VXVMPIJVFIDIAQ-BBUPJTBGSA-N 311.356 4.113 0 50 DIAA CC1(C)CCc2cc(CN[C@](C)(CO)C3CCCCC3)ccc21 2325842159 PXSVHDOABDRDLT-OAQYLSRUSA-N 315.501 4.331 0 50 DIAA Cc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1C 51220 GDQGRONXDWNGBA-UHFFFAOYSA-N 312.394 4.175 0 50 DIAA Cc1ccc(C)c(S(=O)(=O)Nc2cccc3ccccc23)c1 380202 OUWMWGBYOMCRCZ-UHFFFAOYSA-N 311.406 4.257 0 50 DIAA CCOc1ccc(-c2n[nH]c(=S)n2[C@H]2C=CCCC2)cc1 1247433 AOKMKDDEPUFZDV-ZDUSSCGKSA-N 301.415 4.288 0 50 DIAA COc1cccc(OCCCCN2CCCc3ccccc32)c1 2825326 KSSQMWMBJMDHBM-UHFFFAOYSA-N 311.425 4.307 0 50 DIAA CC(C)CCNC(=O)CSCc1c(Cl)cccc1Cl 2850974 HIEDZOCECZGOPJ-UHFFFAOYSA-N 320.285 4.389 0 50 DIAA Cc1nn(-c2ccccc2)c(N)c1-c1cccc(C(F)(F)F)c1 3883331 MESKYXPNURBFIU-UHFFFAOYSA-N 317.314 4.449 0 50 DIAA O=C1CCc2ccc(cc2)CCCCc2ccc(cc2)CC[C@@H]1O 4530412 VQKMEOFHSBVSJM-NRFANRHFSA-N 322.448 4.061 0 50 DIAA c1ccc(C(c2ccccc2)(c2ccccc2)n2cncn2)cc1 8380994 HAGYXNVNFOULKK-UHFFFAOYSA-N 311.388 4.118 0 50 DIAA CN1C[C@H](c2ccccc2F)[C@@H](C(=O)c2ccc(Cl)cc2)C1 13143354 LHJBCLDBYVWZGT-CVEARBPZSA-N 317.791 4.007 0 50 DIAA C[C@H]1CN(C[C@H](C)Cc2ccc(C(C)(C)C)cc2)C[C@H](C)O1 13545799 RYAUSSKQMZRMAI-IKGGRYGDSA-N 303.490 4.272 0 50 DIAA endogenous,in-man COc1ccc(C)cc1NC(=O)Nc1cc(Cl)ccc1OC 17055541 UQRRSUXYQCWACI-UHFFFAOYSA-N 320.776 4.310 0 50 DIAA CN(Cc1cccc(Cl)c1Cl)C[C@@H](O)c1ccccc1 23280103 NPKAJJMXYLLONV-OAHLLOKOSA-N 310.224 4.159 0 50 DIAA Cc1ccnc(C[C@H](C)N(C)Cc2c(Cl)cncc2Cl)c1 55054166 WNSOKWVWDRRFBN-LBPRGKRZSA-N 324.255 4.155 0 50 DIAA COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2cccc(O)c2)cc1 102410640 WXHLGCIJXISKBE-REPLKXPHSA-N 323.436 4.311 0 50 DIAA c1ccc(-c2cc(CN3CCC[C@H]3c3ccccn3)on2)cc1 215478622 GQHUUNSMTFIVHC-IBGZPJMESA-N 305.381 4.074 0 50 DIAA Cc1occc1-c1nnc(SCC23CCC(CC2)C3)n1C 241588403 PCXFIHCQQNICNN-UHFFFAOYSA-N 303.431 4.056 0 50 DIAA Cc1cc(C)c(NC(=O)CCN(C)CC2CCC2)c(Cl)c1 244852487 UTIYBEUDKMTHOM-UHFFFAOYSA-N 308.853 4.017 0 50 DIAA O=C(O)CCCCN1CCC[C@@H]1c1ccccc1C(F)(F)F 367822464 RFPVXTUEIYHOEH-CQSZACIVSA-N 315.335 4.097 0 50 DIAA CO[C@@H](C)c1cccc(-c2ccc(C(=O)N3CCCCC3)o2)c1 426490375 BRWQLCDJXBREKP-AWEZNQCLSA-N 313.397 4.280 0 50 DIAA CCOc1ccccc1C(=O)Nc1ncc(-c2ccccc2)s1 642231561 IDKOAAURDUNFII-UHFFFAOYSA-N 324.405 4.461 0 50 DIAA COc1ccc(-c2oc3c(C)cc(C)cc3c2CC(=O)O)cc1 1848442838 LGDXYMUQBYETMK-UHFFFAOYSA-N 310.349 4.352 0 50 DIAA COc1cnccc1[C@H](C)Nc1cn(C)nc1C1CCCCC1 1875284812 OBDIMZATTWSDFP-ZDUSSCGKSA-N 314.433 4.045 0 50 DIAA CC(C)c1ccc(-c2noc(-c3[nH]nc4c3COC4(C)C)n2)cc1 1875354659 ZTCIOSDILXHIHP-UHFFFAOYSA-N 324.384 4.015 0 50 DIAA Cc1ccc2nc(NCc3ccccc3)c3ncc(C)n3c2c1 1875380689 WKHGYUOPFGRMJY-UHFFFAOYSA-N 302.381 4.111 0 50 DIAA Cc1ccccc1-c1nc(-c2ccc(Br)o2)no1 112056 BSEYQWSYIXNDMN-UHFFFAOYSA-N 305.131 4.068 0 50 DIAA COC(=O)[C@H](C)Oc1cc(-c2ccccc2)c2ccccc2c1 466328 SDXJDCTZWKEZPC-AWEZNQCLSA-N 306.361 4.447 0 50 DIAA CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 1207329 ZXAGKBUSUTVPML-UHFFFAOYSA-N 316.788 4.187 0 50 DIAA in-vivo COc1ccc(OCCCCCCc2c(C)n[nH]c2C)cc1 2484832 VABBPQHDDUNDBZ-UHFFFAOYSA-N 302.418 4.217 0 50 DIAA Cc1cccc(OCc2ccc(C(=O)NCc3ccco3)cc2)c1 4832117 DJVSMBYDYBZTIG-UHFFFAOYSA-N 321.376 4.097 0 50 DIAA CCCCOC(=O)CSc1sc2ccccc2[n+]1CCC 5590940 VMOLOPLVHZCALC-UHFFFAOYSA-N 324.491 4.034 0 50 DIAA CCN(CCN(C)C)Cc1ccc2c(c1)c1ccccc1n2CC 22044978 MIPIPSBVEAXVRV-UHFFFAOYSA-N 323.484 4.198 0 50 DIAA COCCC[C@H]1CCCN(Cc2c(C)ccc3ncccc23)C1 77379936 ZDWPTPOWAKFKBV-QGZVFWFLSA-N 312.457 4.182 0 50 DIAA CC(C)(C)NC(=O)c1ccc(Br)c2ccccc12 85477117 ZXJPHSBFWIQERU-UHFFFAOYSA-N 306.203 4.131 0 50 DIAA in-vitro CN(C(=O)c1cccc2cnccc12)[C@H]1CCCc2ccccc21 91807972 WHJMKJWQXCMWOQ-FQEVSTJZSA-N 316.404 4.384 0 50 DIAA CC(C)(C)OC(=O)Nc1cnc2c(Br)cccc2c1 95831045 OLPPUZMUZMMHGO-UHFFFAOYSA-N 323.190 4.344 0 50 DIAA CC(C)(C)c1nc(CNc2nnc(CC3CCCC3)o2)cs1 181972990 YEGOBGZCIOAJMV-UHFFFAOYSA-N 320.462 4.168 0 50 DIAA Oc1nc(-c2cncs2)nc2ccc(Oc3ccccc3)cc12 674239367 QANXWLXECJULPG-UHFFFAOYSA-N 321.361 4.251 0 50 DIAA Cc1cc(C)cc(C2CCN(C(=O)Nc3conc3C)CC2)c1 931815375 IDWLTKKTRIIRAF-UHFFFAOYSA-N 313.401 4.011 0 50 DIAA c1ccc2cc(-c3nnc([C@@H]4CC45CCOCC5)o3)ccc2c1 1256002257 NGMNOPXLYUXQAW-INIZCTEOSA-N 306.365 4.174 0 50 DIAA C[C@@H]1Oc2ccccc2CN[C@@H]1c1ccccc1Br 1775973703 XOAJUHYLZYKUCT-ZBEGNZNMSA-N 318.214 4.061 0 50 DIAA CCc1ccc([C@@H](O)CN[C@@H](C)c2ccc3cnccc3c2)cc1 1875338882 PGSAVRLZBSJVCI-BTYIYWSLSA-N 320.436 4.181 0 50 DIAA CC(C)(C)C1=NO[C@H](c2nc(CC(C)(C)C(C)(F)F)no2)C1 2325777612 OOIVSFWDKCYRJS-VIFPVBQESA-N 315.364 4.157 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O 7038 CTNQAPPDQTYTHM-UHFFFAOYSA-N 324.258 4.048 0 50 DIAA in-vitro CCN(CC)c1ccc(NC(=O)c2ccc(OC)cc2)cc1C 60954 VBEQCFJJMLVZTE-UHFFFAOYSA-N 312.413 4.102 0 50 DIAA O=C1c2ccccc2N[C@@H](c2ccccc2)N1Cc1ccccc1 208392 ICEBPVYZLBWHKE-HXUWFJFHSA-N 314.388 4.453 0 50 DIAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1 326880 MWRAIVPRFCPRRB-UHFFFAOYSA-N 316.209 4.103 0 50 DIAA CC(=O)[C@H](Cc1c(F)cccc1Cl)C(=O)c1ccccc1 1392566 XVHGTAGUTNSKIF-ZDUSSCGKSA-N 304.748 4.110 0 50 DIAA O=C(Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl 1599381 WKBFRYPEBOWXGM-UHFFFAOYSA-N 307.391 4.302 0 50 DIAA COc1ccccc1NC(=O)CCCOc1ccc(Cl)cc1 1773582 BZALHHNQRPZLLN-UHFFFAOYSA-N 319.788 4.146 0 50 DIAA Cc1nnc(SCc2ccccc2F)n1Cc1ccccc1 4841037 UIDDWFDHPMMLCK-UHFFFAOYSA-N 313.401 4.066 0 50 DIAA Cc1oc(-c2cccc(F)c2F)nc1CN1CCCC[C@@H]1C 14960282 PUNNBVBZFONNFY-NSHDSACASA-N 306.356 4.303 0 50 DIAA Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12 43012570 UVERBUNNCOKGNZ-CQSZACIVSA-N 304.393 4.221 0 50 DIAA in-vivo Cc1ccccc1[C@@H](NCc1cc2ccccc2c(=O)[nH]1)C(C)C 119731511 AJKJKXVKEMYNNE-FQEVSTJZSA-N 320.436 4.323 0 50 DIAA CCOc1cc(C)ccc1NCc1csc([C@H]2CCCO2)n1 134825840 BYQIDHKZJYXVHX-OAHLLOKOSA-N 318.442 4.314 0 50 DIAA CCN1C(=O)CCc2cc(N[C@@H](C)C3CCCCC3)ccc21 170595350 WAFPPZZXJRJHFX-AWEZNQCLSA-N 300.446 4.366 0 50 DIAA C[C@@H](c1ccco1)N(C)C(=O)Nc1nc(C2CCC2)cs1 282571678 BBRFCMIKJJAHEE-JTQLQIEISA-N 305.403 4.229 0 50 DIAA C[C@H]1C[C@H]1CC(=O)N(Cc1cccnc1)c1ccc(Cl)cc1 361683474 VAYWTDSMCRUJSP-ZFWWWQNUSA-N 314.816 4.314 0 50 DIAA CC[C@@H](NC[C@H](O)c1cccc(Cl)c1)c1ccccc1OC 743259638 IBXDMEQFIWAOAZ-SJORKVTESA-N 319.832 4.123 0 50 DIAA Cc1cc2cccc(-c3cccc(C4(O)CCC4)c3)c2c(O)n1 2325802047 DTBMPJFJEFUYMO-UHFFFAOYSA-N 305.377 4.287 0 50 DIAA O=C(Oc1ccc(Br)cc1)c1cc2ccccc2o1 133168 DZEXKULRXYBNMG-UHFFFAOYSA-N 317.138 4.415 0 50 DIAA CCCC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1 382468 PUVVYVRFQPYMDG-UHFFFAOYSA-N 316.788 4.331 0 50 DIAA Cc1ccc(C(C)C)c(OC[C@H](O)CN2[C@@H](C)CCC[C@H]2C)c1 438151 OYNHPMMPKUTFQD-FGTMMUONSA-N 319.489 4.121 0 50 DIAA CSc1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 467886 XMQWNMJNXSKMBY-UHFFFAOYSA-N 321.467 4.135 0 50 DIAA CCOc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1 612150 YZVGVYMPQXNDJJ-UHFFFAOYSA-N 304.390 4.342 0 50 DIAA CCc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1 1397603 DGRWWEGVDYDLAO-MRXNPFEDSA-N 316.784 4.344 0 50 DIAA Cc1ccc(C(=O)Nc2cccc3[nH]c(C(F)(F)F)nc23)cc1 1432825 RBFZGEWSOXZHNX-UHFFFAOYSA-N 319.286 4.142 0 50 DIAA COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1Cl 2622711 HVIRPOUTISOGID-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA CCCSc1ccccc1C(=O)NCc1ccccc1OC 6703123 ZJHOYIKHLRKIDL-UHFFFAOYSA-N 315.438 4.127 0 50 DIAA CCOCCOc1ccc(NC(=O)c2ccccc2Cl)cc1 9878263 CUCYSKUIRYBSAU-UHFFFAOYSA-N 319.788 4.008 0 50 DIAA C[C@@H]1CN(CCCCOc2ccc3ccccc3c2)C[C@@H](C)O1 20168164 JPRKCHDIHWKMEU-IAGOWNOFSA-N 313.441 4.108 0 50 DIAA Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)nc1 37868670 SFHNRWOKOGSQSQ-UHFFFAOYSA-N 316.360 4.266 0 50 DIAA c1ccc(-c2ccc(CN3CCC[C@H](c4cc[nH]n4)C3)cc2)cc1 39445898 VPGAYMLCRSKRDS-FQEVSTJZSA-N 317.436 4.456 0 50 DIAA c1ccc2c(CN3CCN([C@@H]4C[C@H]5CC[C@H]4C5)CC3)cccc2c1 101674740 PJPDUEXDCPPVHM-LQBOVUBWSA-N 320.480 4.146 0 50 DIAA CN(C)C(=O)c1cccnc1-c1ccccc1-c1ccccc1 145230573 QVCIYATZBIWDDS-UHFFFAOYSA-N 302.377 4.117 0 50 DIAA Cc1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)on1 215313540 CMJYFMXKBGLFEM-IBGZPJMESA-N 309.413 4.220 0 50 DIAA Fc1cccc(C[C@@H](NCc2ccno2)c2cccc(F)c2)c1 253417879 IHLNPHLHIKWCIF-GOSISDBHSA-N 314.335 4.026 0 50 DIAA CCOc1cc(CN2CCC[C@H]3CCCC[C@H]32)ccc1OC 823364530 JCTVLHBCLHHSOQ-IAGOWNOFSA-N 303.446 4.249 0 50 DIAA Cc1nc([C@H](C)N(C)Cc2ccc3ccn(C)c3c2)c(C)s1 952976206 DZVLGAUEPNGCSA-LBPRGKRZSA-N 313.470 4.445 0 50 DIAA COc1ccc(Oc2cccc(Nc3nc(C)cc(C)n3)c2)cn1 1800410548 VCHRFTACYZYQGV-UHFFFAOYSA-N 322.368 4.033 0 50 DIAA CC1(C)C[C@]1(CN[C@@H](CCCN)c1ccccc1)c1ccccc1 1875344613 MUSSEACIFVNJEM-UNMCSNQZSA-N 322.496 4.424 0 50 DIAA Cc1cnn(Cc2ccc(-c3nnc(C4CCCCC4)o3)cc2)c1 2325770810 ADZRMGNJOXQZNB-UHFFFAOYSA-N 322.412 4.338 0 50 DIAA CC1(C)CN(C(=O)[C@@H]2C[C@H]2Cc2ccccc2)c2ccccc2O1 2325841532 YSEAKOHHOWLVEN-IAGOWNOFSA-N 321.420 4.069 0 50 DIAA c1ccc(Cc2ncoc2-c2cccc(Cn3cccn3)c2)cc1 2356134192 CMQRRLYZGKMSNZ-UHFFFAOYSA-N 315.376 4.177 0 50 DIAA Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1Br 45956 OPVAAJSUIURGPJ-LBPRGKRZSA-N 318.214 4.249 0 50 DIAA CCOc1ccccc1NC(=O)c1ccccc1Br 101485 OKIZAWCPQBVGSN-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA FC(F)(F)c1cccc(NC(=S)NCc2cccs2)c1 316136 IMPOTIQPILLXAM-UHFFFAOYSA-N 316.373 4.254 0 50 DIAA Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl 359093 TZQDVBZCYBUTDI-UHFFFAOYSA-N 321.848 4.342 0 50 DIAA O=C(COc1ccccc1Cl)Nc1cccc2c1CCCC2 455216 JAJFJBPBSAUZHH-UHFFFAOYSA-N 315.800 4.236 0 50 DIAA CC[C@@H](NC(=O)[C@]1(C)CC1(Cl)Cl)c1ccc(C)cc1 2103133 YNILJFXCHPMPJX-OCCSQVGLSA-N 300.229 4.146 0 50 DIAA COc1cccc(/C=C/C(=O)Nc2ccccc2Cl)c1OC 3483365 HNQNMEXQENAJIT-ZHACJKMWSA-N 317.772 4.009 0 50 DIAA O=C(Oc1ccc(Cl)cc1Cl)c1ccc2nccnc2c1 4820845 PGMAUUQBSRXNIY-UHFFFAOYSA-N 319.147 4.156 0 50 DIAA CC[C@@H]1CCc2sc(C(=O)NCc3cccs3)cc2C1 5273224 QEHAGZWIZQHDIU-LLVKDONJSA-N 305.468 4.255 0 50 DIAA Cc1cc(C(F)(F)F)c2c(C)nn(Cc3ccccc3)c2n1 20605281 VGMYFMUESCLETD-UHFFFAOYSA-N 305.303 4.115 0 50 DIAA c1ccc(-c2noc(CCCc3c[nH]c4ccccc34)n2)cc1 20914531 QNKAYNMAUHTXKL-UHFFFAOYSA-N 303.365 4.393 0 50 DIAA O=C(Nc1cccc(CN2CCCC2)c1)c1cc2ccccc2o1 43808888 AOSCDMSUYFBQIC-UHFFFAOYSA-N 320.392 4.281 0 50 DIAA Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cc2)nn1 65365167 AKHFTCUVHIZPLQ-UHFFFAOYSA-N 319.368 4.173 0 50 DIAA Cc1cc(NC(=O)OC(C)(C)C)c(C)cc1Br 74937723 KUDAFKXDMDUGBB-UHFFFAOYSA-N 300.196 4.413 0 50 DIAA in-vitro Clc1cc(Cl)cc(B2Nc3cccc4cccc(c34)N2)c1 169975129 PRSDRKSTJNKMJL-UHFFFAOYSA-N 312.996 4.379 0 50 DIAA in-vitro C[C@H](Nc1cccc(C[S@@](C)=O)c1)c1ccc(F)c(F)c1 170592761 BJBGLRNQBFQGKR-WIUDPPPLSA-N 309.381 4.016 0 50 DIAA CN(C(=O)Nc1ccccc1N1CCCCC1)C1CCCC1 172290139 OLZHIHGZNHZSKT-UHFFFAOYSA-N 301.434 4.083 0 50 DIAA Cc1ccc([C@@H]2CCC[C@@H]2N(C)C(=O)c2cc(C3CC3)on2)cc1 239761313 CJLSHOJEDPDYRJ-WMZOPIPTSA-N 324.424 4.269 0 50 DIAA CC(C)c1cc(C(=O)N2CC[C@H](c3ccccc3)C[C@@H]2C)no1 252493109 MZJFTWXPPSHRAJ-HOCLYGCPSA-N 312.413 4.206 0 50 DIAA CN(C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253500221 ZSTQCIVAAMTXKR-BGILOXMBSA-N 319.533 4.320 0 50 DIAA biogenic CC(=O)c1c(Br)ccc(C(F)(F)F)c1Cl 263624131 NSHWJIFUZBZSQE-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cc1ccc(-c2cc(NC(=O)[C@H]3C[C@@H]3c3cccs3)on2)cc1 1857798371 BLQVHRLPRTWYNY-KBPBESRZSA-N 324.405 4.454 0 50 DIAA CCN(C(=O)c1ccc(OC2CC2)cc1)c1ccc2[nH]ccc2c1 1875318548 RVQXLRSWQUJQRB-UHFFFAOYSA-N 320.392 4.376 0 50 DIAA CCOC(=O)c1nc(Nc2cc(C)cc(C)c2)c2ccccc2n1 106387 LKPGCHCCWPFSED-UHFFFAOYSA-N 321.380 4.167 0 50 DIAA CCC[C@H](C)c1s/c(=N/C(=O)c2ccccc2)n(C)c1C 406231 LDDZPJIBQDKQIQ-HNAMICAMSA-N 302.443 4.040 0 50 DIAA COc1cc2c(C)nc3onc(-c4ccccc4)c3c2cc1OC 448250 MNCMTBVYTPCLSJ-UHFFFAOYSA-N 320.348 4.369 0 50 DIAA CCn1c(SC/C=C/c2ccccc2)nnc1-c1ccncc1 2509231 CHFMRUPUDYJYLU-RMKNXTFCSA-N 322.437 4.166 0 50 DIAA Cc1ccc(CN2CCC[C@@](CO)(Cc3ccccc3)C2)cc1C 11874770 KLDIAIYZWSEGTK-JOCHJYFZSA-N 323.480 4.121 0 50 DIAA c1ccc(-c2noc(CN3CCC[C@@H](c4ccccc4)C3)n2)cc1 23340553 SUNCVSDWOKKGEM-GOSISDBHSA-N 319.408 4.116 0 50 DIAA Fc1ccc2[nH]c([C@H]3CCCN3Cc3ccsc3)nc2c1 77300718 OTATZFDTAXPHTC-OAHLLOKOSA-N 301.390 4.101 0 50 DIAA Clc1c(Br)ccc2c1cnn2[C@H]1CCCCO1 114547964 YXQNMBVTZTZLEA-LLVKDONJSA-N 315.598 4.151 0 50 DIAA O=C(c1ccc(Br)s1)c1coc2ccc(O)cc12 170622185 UAUZGYISZKFLKT-UHFFFAOYSA-N 323.167 4.193 0 50 DIAA CC[C@@H](OC1CCCC1)C(=O)N1CCC[C@]2(CC=CCC2)C1 170626801 XXZDGZIGFCUFPB-IEBWSBKVSA-N 305.462 4.073 0 50 DIAA Cc1ccc2c(c1)[C@@H](Nc1ncccc1-c1nc(C)no1)CCC2 179238191 AAFMYBUNHPKXAU-KRWDZBQOSA-N 320.396 4.238 0 50 DIAA Cc1nc2c(s1)[C@H](N(C)CCO[C@H]1CCCC[C@H]1C)CCC2 230210234 LLVBLQHSAUHJHY-XYPHTWIQSA-N 322.518 4.356 0 50 DIAA Cc1ccc(-c2noc([C@H](C)S[C@@H]3CCO[C@H]3C)n2)cc1F 247248070 ZTHJVPNRICDCGC-COPLHBTASA-N 322.405 4.156 0 50 DIAA C[C@@H](c1cc(F)ccc1F)N(C)Cc1ncc(C(C)(C)C)o1 613465538 POGLERAVHXMEDP-NSHDSACASA-N 308.372 4.443 0 50 DIAA C[C@H]1CC(NC(=O)NCc2cccc3c2CCCC3)C[C@H](C)C1 2325879591 AEWCLCGHCRYSII-HUUCEWRRSA-N 314.473 4.189 0 50 DIAA O=C(Nc1ccc2c(c1)ncn2-c1ccccc1)c1ccccc1 188673 ZEXVVFNXQGAKBA-UHFFFAOYSA-N 313.360 4.278 0 50 DIAA COc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1 521438 HBLAHAAAVMQJQO-UHFFFAOYSA-N 303.789 4.342 0 50 DIAA CCOc1ccc([C@@H](C)NC(=O)c2ccc(CC)s2)cc1 1052009 SAIFINXGFYFQBZ-GFCCVEGCSA-N 303.427 4.200 0 50 DIAA CCCCn1c([C@H](C)NC(=O)c2ccccc2)nc2ccccc21 2721306 KAUOMBUKUKRRLD-HNNXBMFYSA-N 321.424 4.327 0 50 DIAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)[C@H]1CCCO1 4512081 WXIDGPKWDFXFAB-OAHLLOKOSA-N 324.405 4.081 0 50 DIAA CSc1cccc(CN2CCC([C@@H](O)CC(C)C)CC2)c1 77303859 YDUZWGHKKJKDJZ-SFHVURJKSA-N 307.503 4.028 0 50 DIAA CCC[C@@H](NCc1cc(-c2cnn(C)c2C)no1)c1ccccc1 184713645 DJIWVNNTMYKRCQ-GOSISDBHSA-N 324.428 4.015 0 50 DIAA Cc1cc(O)ccc1NC(=O)Nc1ccccc1CC(F)(F)F 190018117 VHODLYZLMQGSMJ-UHFFFAOYSA-N 324.302 4.449 0 50 DIAA CC(C)COC1CCN(Cc2cccc3c2OC(C)(C)C3)CC1 225534548 AJQVYPVPUBURKL-UHFFFAOYSA-N 317.473 4.037 0 50 DIAA FC(F)c1ccc(CSCc2nnc3n2CCCCC3)cc1 241634578 PNNXVHQLCLZEEK-UHFFFAOYSA-N 323.412 4.376 0 50 DIAA O=C(c1ccc(F)c2cccnc12)N1CC[C@H](c2ccccc2)C1 1356069366 OKLPKRJWMDLOKV-HNNXBMFYSA-N 320.367 4.004 0 50 DIAA COc1cc2c(cc1NC(=O)c1cc(C)on1)oc1ccccc12 2872797 SLEYZBCAUFUQKP-UHFFFAOYSA-N 322.320 4.143 0 50 DIAA CCc1ccc(OCCCCOc2ccc(OC)cc2)cc1 2904295 QMMIOTBWXYCVJM-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA Brc1ccc(-c2noc(Cc3ccccc3)n2)cc1 13361884 LGZMKORRYZIXDY-UHFFFAOYSA-N 315.170 4.090 0 50 DIAA in-vitro Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1[C@@H](C)CCC[C@H]1C 18008823 GJLVHYUEFZNZMG-HZSPNIEDSA-N 309.837 4.205 0 50 DIAA Cc1cccc(CN(C(=O)c2sc(C)nc2C)C(C)C)c1 55327772 PHSKXTKDUGCYKP-UHFFFAOYSA-N 302.443 4.119 0 50 DIAA Cc1cc([C@H](C)Nc2ccc(-c3cn4c(n3)CCCC4)cc2)no1 285420800 YDMIYSPSWIUYIZ-AWEZNQCLSA-N 322.412 4.356 0 50 DIAA C[C@@H](Nc1ncnc(N)c1Cl)c1ccc(Cl)c(Cl)c1 302796382 PVVLROQQVICMAH-ZCFIWIBFSA-N 317.607 4.192 0 50 DIAA C[C@H]1C[C@@H]1CC(=O)N(Cc1cccnc1)c1ccc(Cl)cc1 361683469 VAYWTDSMCRUJSP-DZGCQCFKSA-N 314.816 4.314 0 50 DIAA CC[C@@H](NC[C@@H](O)c1cccc(Cl)c1)c1ccc(F)cc1 765260521 HDWOWXZQKXSAHT-IAGOWNOFSA-N 307.796 4.253 0 50 DIAA CC(C)[C@@H]1CN(C(=O)COC2CCCCC2)c2ccccc21 857498014 XUUUQTGRRMGIOU-KRWDZBQOSA-N 301.430 4.122 0 50 DIAA CCCc1ccc(NC(=O)c2cccc(Cn3ccnc3)c2)cc1 915655954 JFYGDLHZGFMMNS-UHFFFAOYSA-N 319.408 4.136 0 50 DIAA Cc1ccc2cc(CO)c(-c3cc(Cl)c(O)cc3C)nc2c1 1772815704 YIWSVQIOZZQACW-UHFFFAOYSA-N 313.784 4.370 0 50 DIAA Cc1cc(NC(=O)[C@]23CCCC[C@H]2CC(F)(F)C3)cnc1C 1875328802 NFUVHVRRFWRHFL-BBRMVZONSA-N 308.372 4.243 0 50 DIAA CC(F)(F)c1ccccc1-c1cccc(N2CCCNC2=O)c1 1875342153 AHPFXUVDCVMIOP-UHFFFAOYSA-N 316.351 4.385 0 50 DIAA Cn1nc(C2CCCCC2)cc1NC(=O)[C@@H]1CC2CCC1CC2 1875357452 HXLWKJRJABCBLS-ZBCRRDGASA-N 315.461 4.233 0 50 DIAA O=C(N1CC=C(F)C1)N1C[C@@H](c2ccccc2)Cc2ccccc21 1875360281 DMIKRZGCLMTCPL-KRWDZBQOSA-N 322.383 4.122 0 50 DIAA CCc1ccccc1NS(=O)(=O)c1ccc(CC(C)C)cc1 248906 FPCWLVOPKZQGJI-UHFFFAOYSA-N 317.454 4.248 0 50 DIAA CC[C@@H](C)c1ccccc1NS(=O)(=O)Cc1ccccc1 318516 FEODNGJHFOPRNR-CQSZACIVSA-N 303.427 4.142 0 50 DIAA CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 370819 RTYCNJKPIVUEGN-INIZCTEOSA-N 323.845 4.078 0 50 DIAA CCc1ccc(C(=O)Nc2nnc(CC3CCCC3)s2)s1 1002845 KEEZOSURCVLBQV-UHFFFAOYSA-N 321.471 4.147 0 50 DIAA CCN(CC)CCOC(=O)N(c1ccccc1)c1ccccc1 1692923 YDUHWSSRUBOPKZ-UHFFFAOYSA-N 312.413 4.303 0 50 DIAA in-man CCCOc1cccc(-c2cc(C(=O)OC)c3ccccc3n2)c1 2755160 VEALIHQWADSUJS-UHFFFAOYSA-N 321.376 4.477 0 50 DIAA Cc1cccc(NC(=O)[C@@]2(c3ccccc3)CC2(Cl)Cl)c1 3166300 HNZBFGHFLMCCJY-INIZCTEOSA-N 320.219 4.449 0 50 DIAA CCCN1C[C@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21 8830624 YEHCICAEULNIGD-RPVQJOFSSA-N 314.498 4.271 0 50 DIAA biogenic,in-vitro C[C@@H](NC(=O)Nc1cccc(Cl)c1Cl)c1cccnc1 13744319 FFIWAGKNHOXODE-SECBINFHSA-N 310.184 4.271 0 50 DIAA O=C(/C=C\c1ccccc1)OCCCC(F)(F)C(F)(F)F 16662289 XPNJMRVGBZLDDA-FPLPWBNLSA-N 308.246 4.221 0 50 DIAA C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 16889983 ILGPJZIKYMIGMU-PZAQWVNCSA-N 314.469 4.435 0 50 DIAA Cc1cc(-c2cccc3cccnc23)nc(-c2ccccc2O)n1 65371781 OCVIHZTVJRYNOW-UHFFFAOYSA-N 313.360 4.373 0 50 DIAA O=C(Nc1cnc2n1CCCC2)c1ccccc1-c1ccccc1 67946568 OQXZFJHRGONJME-UHFFFAOYSA-N 317.392 4.139 0 50 DIAA Clc1ccc2nc(N3CCC[C@H](c4ncc[nH]4)C3)sc2c1 77436266 AEWIMEHWVBNPKY-JTQLQIEISA-N 318.833 4.057 0 50 DIAA Cc1ccc(C)c2c(C)c(C(=O)N3CCC[C@H]3C(F)(F)F)[nH]c12 91547103 GSJLGDPAWYWBKG-LBPRGKRZSA-N 324.346 4.260 0 50 DIAA CC(C)Sc1ncc(C(F)(F)F)cc1Br 261494321 UXCROMGULIYPEZ-UHFFFAOYSA-N 300.143 4.363 0 50 DIAA Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c(C)n1C 299766966 FQSBUAZVAYGAEZ-SFHVURJKSA-N 314.404 4.148 0 50 DIAA C[C@@H](NCc1ccnc2[nH]ccc12)c1ccc2c(c1)CCCC2 2325735749 LVPDOBLOYNUJGM-CQSZACIVSA-N 305.425 4.293 0 50 DIAA CCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 67333 FKLYNWKQFIKJCQ-UHFFFAOYSA-N 300.141 4.134 0 50 DIAA in-vitro CCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1OCC 434365 ROLMKINBQIFNBV-UHFFFAOYSA-N 313.397 4.353 0 50 DIAA CC[C@@H](C(=O)Nc1nnc(C(C)(C)CC)s1)c1ccccc1 2789288 GGTYCEODEFVWQL-CYBMUJFWSA-N 317.458 4.358 0 50 DIAA CCCOc1ccccc1NC(=O)Nc1ccc(OC)cc1 2904778 JJMPRKIMRWQQSO-UHFFFAOYSA-N 300.358 4.128 0 50 DIAA C[C@H](CCc1ccccc1)N1C(S)=N[C@H]2C=C(Cl)C=C[C@@H]21 4363921 DGQPNDLUJBWOAD-KCXAZCMYSA-N 318.873 4.039 0 50 DIAA C[C@H](CCc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 4904449 ZZYKVPIJTMLJJL-OQNUJHGRSA-N 311.469 4.340 0 50 DIAA CSc1ccccc1NC(=O)[C@H](C)Oc1ccccc1Cl 12380936 LFXRFYVDUPPOEE-NSHDSACASA-N 321.829 4.468 0 50 DIAA C[C@@](O)(Cc1ccccc1)[C@@H](c1ccccc1)c1ccccn1 71767147 QBEJZUUBBPSLBX-LEWJYISDSA-N 303.405 4.207 0 50 DIAA c1ccc([C@H]2CCCN2Cc2cncn2C2CCCCC2)nc1 72156183 NYICGRMPXPJVQQ-LJQANCHMSA-N 310.445 4.120 0 50 DIAA O=C(c1ccc(F)cc1F)N1CCCC[C@H]1c1cccc(F)c1 77300061 NJPWJYVGHIAIEY-KRWDZBQOSA-N 319.326 4.471 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc(Cl)cc1Br 84199433 GJHFPJZVVMWLBO-UHFFFAOYSA-N 306.587 4.450 0 50 DIAA CN(Cc1cccc(C(=O)O)c1)[C@@H]1CCC[C@H]1c1ccccc1 263433231 SWQZOINEPAMWLN-RBUKOAKNSA-N 309.409 4.153 0 50 DIAA COc1ccc(C)cc1[C@H](C)NCc1ncccc1C(F)(F)F 459653529 WXZIPXIGZNFCCP-LBPRGKRZSA-N 324.346 4.268 0 50 DIAA CC[C@@H](NC[C@@H](O)c1ccc(F)cc1)c1cccc(Cl)c1 746045485 LAHCBWQLYOPQOC-IAGOWNOFSA-N 307.796 4.253 0 50 DIAA C[C@H](NC(=O)Cc1ccccc1C(F)(F)F)C1=CCCCC1 827851074 GYYHHLGJYQAVKZ-LBPRGKRZSA-N 311.347 4.253 0 50 DIAA C[C@H]1CC(NC(=O)NCCc2cccc(Cl)c2)C[C@H](C)C1 1311601269 HXYVPJJCJSKJFL-CHWSQXEVSA-N 308.853 4.006 0 50 DIAA O=C(c1cccc(-c2cnco2)c1)N1CC[C@H]1c1ccc(F)cc1 1628847424 XBIVCWKGBIUUCB-KRWDZBQOSA-N 322.339 4.068 0 50 DIAA Cc1cccn2cc(-c3ccc(N[C@@H](C)c4ncco4)cc3)nc12 1875328638 CUTATWMREUSGIH-AWEZNQCLSA-N 318.380 4.471 0 50 DIAA CCCC(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2C)cc1 149525 LFYFWXSFROUGLS-UHFFFAOYSA-N 311.381 4.261 0 50 DIAA CCc1cc(=O)oc2cc(C)cc(OCc3ccc(OC)cc3)c12 488959 ZWXFVXNGHOUJDX-UHFFFAOYSA-N 324.376 4.251 0 50 DIAA biogenic Oc1ccccc1-c1nc(/C=C/c2c[nH]c3ccccc23)no1 4717851 ULBLKEHIJAVQND-MDZDMXLPSA-N 303.321 4.094 0 50 DIAA Sc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1 5687921 HIUZRQOFJKBKDH-UHFFFAOYSA-N 317.417 4.300 0 50 DIAA COc1ccc(CC[C@H](C)Nc2cc(OC)ccc2OC)cc1 23282477 DVLVHOPGFKXMPE-AWEZNQCLSA-N 315.413 4.146 0 50 DIAA Cc1noc(C)c1[C@H](C)CNC(=O)N(C)C1CCC(C)(C)CC1 151555845 HSLRGHBBKAPEOE-GFCCVEGCSA-N 321.465 4.005 0 50 DIAA COc1ccc([C@@H](C)NCc2cc(-c3ccccc3)on2)cc1 154838973 COQKWXZJJDTJOA-CQSZACIVSA-N 308.381 4.201 0 50 DIAA CC(C)[C@H](NCc1ccc(OC(F)F)c(F)c1)c1ccncc1 170053551 SDASODUVCFULLE-INIZCTEOSA-N 324.346 4.309 0 50 DIAA CCCOc1c(Cl)cc(/C=C/c2cncc(C)n2)cc1OC 170612945 GVBVHTMZKSENIO-AATRIKPKSA-N 318.804 4.406 0 50 DIAA COC(C)(C)C(=O)Nc1ccc(N[C@H](C)c2ccccc2)cc1 171602197 PMQUMRQIBXVCCI-CQSZACIVSA-N 312.413 4.223 0 50 DIAA COCC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1 222923162 VCMDUKVJMKIJAD-SFHVURJKSA-N 323.436 4.385 0 50 DIAA Cc1ccc(-c2nnc(N(C)[C@@H](C)c3ccccc3)n2C)s1 225688071 TZWNSRSGNYRHCB-ZDUSSCGKSA-N 312.442 4.049 0 50 DIAA CC(C)[C@H]1CCCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2)C1 622542621 JQRCIKJIZLDSTG-KBPBESRZSA-N 309.837 4.002 0 50 DIAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccc2cc(Cl)ccc2n1 670435791 XPZCTLBWUDORLG-FVQHAEBGSA-N 316.832 4.030 0 50 DIAA CC(C)Oc1ccc(NC(=O)C2(C(F)F)CCCC2)c(F)c1 808332609 YBQKFYZVWZPYTN-UHFFFAOYSA-N 315.335 4.377 0 50 DIAA CC(=O)NC(C)(C)C[C@H](C)NC(c1ccccc1)c1ccccc1 1506407583 SXAORFQSYLNKRO-INIZCTEOSA-N 324.468 4.059 0 50 DIAA O=C(Nc1cc(-c2ccccc2)no1)[C@H]1C[C@@H]1c1cccs1 1857798642 TUVAPEOPVJWRDD-STQMWFEESA-N 310.378 4.145 0 50 DIAA COc1cccc(C(C)(C)NCc2ccc3c(c2)C[C@H](C)O3)c1 2325873372 FLLFABUNAMWMHU-AWEZNQCLSA-N 311.425 4.044 0 50 DIAA O=C(CSc1ccccc1)Nc1ccc(Br)cc1 41238 YQSKUBFOMQDONL-UHFFFAOYSA-N 322.227 4.180 0 50 DIAA COC(=O)c1ccc2nc(C)cc(Nc3cccc(OC)c3)c2c1 144075 OTUFBPMPGHGJQF-UHFFFAOYSA-N 322.364 4.082 0 50 DIAA C[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2Cl)C1 282375 KPYDOAQUHYTGFQ-SECBINFHSA-N 320.845 4.361 0 50 DIAA CCc1cc(=O)oc2cc(OCC(=O)C(C)(C)C)c(Cl)cc12 301879 BOEPSXFHLHXXGN-UHFFFAOYSA-N 322.788 4.003 0 50 DIAA CC[C@@H]1C[C@](C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O 345739 PEYZSMZLBSGKLF-SJKOYZFVSA-N 316.426 4.383 0 50 DIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1C 449842 NQFAKIBZLNMPBA-MRXNPFEDSA-N 303.789 4.445 0 50 DIAA Cc1cc(=O)oc2cc(NC(=O)c3cccc(Cl)c3)ccc12 453926 OOIYFFLOFSJRFD-UHFFFAOYSA-N 313.740 4.007 0 50 DIAA COc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1 475384 AXNSNWACUZDKGJ-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA O=C(NC1C2CC3CC(C2)CC1C3)c1cccc2ccccc12 1146009 WHKNOSBUAZUCIT-UHFFFAOYSA-N 305.421 4.394 0 50 DIAA CCCCC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1 2828845 REGHCYYFMAXNKK-UHFFFAOYSA-N 314.360 4.207 0 50 DIAA Cc1ccc(-c2nnc3sc(/C=C/c4ccccc4)nn23)cc1 4664978 IPOWOCNDDDUWSR-FMIVXFBMSA-N 318.405 4.332 0 50 DIAA Cc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)n1 6065820 GTMJZTFTUZDSSG-UHFFFAOYSA-N 302.377 4.161 0 50 DIAA O=C(O)c1nc(-c2ccc(OCc3ccccc3)cc2)cs1 12404859 FEIPRGLAUNADNY-UHFFFAOYSA-N 311.362 4.087 0 50 DIAA CCCCc1noc(CN2CCC[C@@H]2c2cccc(C)c2C)n1 170639776 CRFTUFRKYISTMA-QGZVFWFLSA-N 313.445 4.366 0 50 DIAA CC(C)n1ccc(C(=O)N(CCC2=CCCCC2)CC2CC2)n1 214958104 SVEBETDZLFTXCH-UHFFFAOYSA-N 315.461 4.207 0 50 DIAA Cc1cc(-c2ccc(CN3CCOCC3)cn2)cc(C(C)(C)C)c1 216326073 FJAQWXDSVLHSGA-UHFFFAOYSA-N 324.468 4.187 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)NC[C@H]2CCCO[C@H]2C(C)(C)C)C1(C)C 252587047 VHXQRCXATDGOSM-QBPKDAKJSA-N 321.505 4.182 0 50 DIAA CCC[C@H](NC(=O)Nc1ccc(Cl)c(C)c1)c1nccn1C 299769565 OBWOJGLHLUUNMV-AWEZNQCLSA-N 320.824 4.045 0 50 DIAA CC(C)c1ccc(-c2csc(C(C)(C)S(C)(=O)=O)n2)cc1 929084628 GPRZXJUBEFXLRQ-UHFFFAOYSA-N 323.483 4.213 0 50 DIAA CCc1nc2cc(-c3ccc(OC)c4nc(C)ccc34)cnc2[nH]1 1506397991 ZVDGKOGSWHRJSC-UHFFFAOYSA-N 318.380 4.053 0 50 DIAA COc1ccnc(CN2CCCC[C@@H]2CCc2cccs2)c1 1529172004 CHVCTPLRSKEEOM-MRXNPFEDSA-N 316.470 4.139 0 50 DIAA Fc1ccc2nc(N3CCC[C@H]3Cc3cccnc3)sc2c1 2325854528 ITAIYTHXSGQCBX-AWEZNQCLSA-N 313.401 4.042 0 50 DIAA C[C@H]1C[C@@H](C)C[C@H](NC(=O)NCc2cccc3c2CCCC3)C1 2325879592 AEWCLCGHCRYSII-HWWDLCQESA-N 314.473 4.189 0 50 DIAA CCCC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1 444640 YRSGXKSVWLMXMX-NTEUORMPSA-N 308.381 4.077 0 50 DIAA COc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2C)cc1 457381 OHGYMRCUROLSLQ-UHFFFAOYSA-N 324.376 4.306 0 50 DIAA biogenic CCCN1CCC(NC(c2ccccc2)c2ccccc2)CC1 1229351 JJNZFLXRPKBZEC-UHFFFAOYSA-N 308.469 4.240 0 50 DIAA Cc1cc(F)ccc1C(=O)Nc1ccc(Br)cc1 2868922 MVPQFCWCHYNWRC-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA c1csc(-c2noc(COc3ccc4c(c3)CCCC4)n2)c1 2875907 IQPZUFWBHXUWBN-UHFFFAOYSA-N 312.394 4.256 0 50 DIAA CCOc1ccc(OCCCCOc2cccc(OC)c2)cc1 2984119 KGDLDOOBLBRGFG-UHFFFAOYSA-N 316.397 4.332 0 50 DIAA COc1ccccc1-c1cc(C(=O)O)c2ccc(C)c(C)c2n1 3756216 PXZWNCZJTRGNPW-UHFFFAOYSA-N 307.349 4.225 0 50 DIAA CC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)NC2CCCC2)C1 5902078 FNQJNEMOSUOKMM-LLVKDONJSA-N 320.502 4.154 0 50 DIAA CCc1nc(C)sc1C(=O)N1CCCCC[C@H]1c1ccco1 91390800 KBMGJQRFTKRYJI-AWEZNQCLSA-N 318.442 4.364 0 50 DIAA C[Si](C)(C)C[C@@H](c1ccc(F)cc1)n1nnc2ccccc21 195813462 UWUDMHSUJDUWKZ-KRWDZBQOSA-N 313.452 4.498 0 50 DIAA CC(C)C1CCC(NCCc2csc(N3CCCC3)n2)CC1 236593286 MDPDCNHLLRCXLK-UHFFFAOYSA-N 321.534 4.090 0 50 DIAA C[C@@H](NC(=O)N(C)c1ccc(F)cc1)c1cc2ccccc2o1 242087976 WASGKLJQXZGCME-GFCCVEGCSA-N 312.344 4.479 0 50 DIAA COc1ccc(-c2cc(C(=O)O)cc(-c3ccc(C)cc3)n2)cc1 328579138 UIZXMVACZUZUSN-UHFFFAOYSA-N 319.360 4.431 0 50 DIAA Cc1nnc(-c2ccccc2-c2cccc3c2OC(F)(F)O3)o1 426500023 BDJJVWBKXIWSRW-UHFFFAOYSA-N 316.263 4.034 0 50 DIAA CC(=O)c1ccc(C(=O)N2CCC[C@@H]2CCC2CCCCC2)[nH]1 645818222 AIHUJQPEKJEMJR-MRXNPFEDSA-N 316.445 4.182 0 50 DIAA Cc1ccc(-c2ncco2)cc1NC1CCC(CC(=O)O)CC1 902364724 MGDXBXYCCDWQFM-UHFFFAOYSA-N 314.385 4.095 0 50 DIAA c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccccc2)cc1 57718 OTMYLOBWDNFTLO-UHFFFAOYSA-N 310.360 4.268 0 50 DIAA in-vitro Cc1ccc(NC(=O)c2c(N)sc3c2CC[C@H](C)C3)cc1 127426 VUKMLSAEOJOBEU-NSHDSACASA-N 300.427 4.016 0 50 DIAA CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cccs1 342202 NKAGRMYORBUFRB-LLVKDONJSA-N 318.467 4.388 0 50 DIAA O=C(/C=C/c1c(F)cccc1Cl)NCCC1=CCCCC1 461755 KWJRQMRWBYGGBW-MDZDMXLPSA-N 307.796 4.499 0 50 DIAA COc1ccc(CC(=O)N[C@H](C)c2ccc3ccccc3c2)cc1 615438 ZEQVQOJTPHSLRP-OAHLLOKOSA-N 319.404 4.268 0 50 DIAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1C 2024789 JSHYNUHFVCPZLW-UHFFFAOYSA-N 320.392 4.449 0 50 DIAA Cc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C 2115248 UCVYRDAEPIJPEH-UHFFFAOYSA-N 315.241 4.251 0 50 DIAA CCCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 2761851 JCEIDZVLKPGNKK-UHFFFAOYSA-N 316.426 4.063 0 50 DIAA Cc1ccc(C)c(N2CCN([C@H](C)CCc3ccccc3)CC2)c1 4981264 APILLDVXAWYBIR-HXUWFJFHSA-N 322.496 4.447 0 50 DIAA COc1cc(NC(=O)Nc2ccccc2Cl)cc(OC)c1 6698431 UZSDJGYFUDNFOT-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA CCC(CC)N[C@H](C)c1cnn(-c2ccc(F)cc2F)c1C 11932970 XOZOYXUDSMCMEM-LLVKDONJSA-N 307.388 4.298 0 50 DIAA C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H](CC[C@]4(C)[C@H](O)CC[C@H]34)[C@@]12C 253598157 UXYRZJKIQKRJCF-KZWFCTMDSA-N 304.474 4.205 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257359183 YWYQTGBBEZQBGO-KWHXHVTNSA-N 320.517 4.387 0 50 DIAA O=C(Nc1cccc(-c2ccc(Cl)cc2)c1)[C@@H]1CCCCN1 952967176 JATGRUBQLVVDHF-KRWDZBQOSA-N 314.816 4.088 0 50 DIAA Cc1cnc(CN2CCC(CCCc3ccccc3)CC2)cn1 1207073609 ZBTPTSORUHXUSU-UHFFFAOYSA-N 309.457 4.020 0 50 DIAA C[C@@H]1CC(NC(=O)NCc2cscc2Cl)C[C@@H](C)C1 1477963719 BNKJWZBMBNZVNO-UWVGGRQHSA-N 300.855 4.025 0 50 DIAA Cc1cccn2cc(-c3ccc(N[C@@H](C)c4cnco4)cc3)nc12 1875328964 VPCVLQVHZZXAOW-AWEZNQCLSA-N 318.380 4.471 0 50 DIAA Cc1cccc([C@H](C)NC(=O)c2ccc3nnc(C)c(C)c3c2)c1 2325860722 QRVKNAVZFNWIST-HNNXBMFYSA-N 319.408 4.046 0 50 DIAA COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 241427 MXJOPGVTYFDIQO-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA Cc1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 263654 YJEQKQUGPCWGTE-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA Cc1ccc(OCCC(=O)Nc2ccc(Cl)cc2F)cc1 319227 XTUJPWXNHYGOSP-UHFFFAOYSA-N 307.752 4.195 0 50 DIAA Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 444935 WHTWVKILWJRAAZ-UHFFFAOYSA-N 308.406 4.295 0 50 DIAA Cc1cc2ncn(CCOc3ccc(Cl)cc3)c2cc1C 572569 VSSGEZOWBOUJFG-UHFFFAOYSA-N 300.789 4.386 0 50 DIAA Oc1cccc(C(=S)N2CCC(Cc3ccccc3)CC2)c1 611242 PPVNFNIYYYHIRJ-UHFFFAOYSA-N 311.450 4.022 0 50 DIAA CSc1ccc(NC2CCN(Cc3ccccc3)CC2)cc1 758117 HWZSXZUHNFJJBF-UHFFFAOYSA-N 312.482 4.485 0 50 DIAA Clc1ccc(Cn2cc(Br)cn2)cc1Cl 1060430 KDQPQDQNMAPJKZ-UHFFFAOYSA-N 305.990 4.001 0 50 DIAA FC(F)(F)c1cc(C(F)(F)F)c2ccc(Cl)nc2n1 2508436 XLLWATLHAAVGDL-UHFFFAOYSA-N 300.589 4.321 0 50 DIAA in-vitro CCCCN(CCCC)C(=O)c1ccc(SC)cc1OC 2743483 MJFHPEOOSJXSLA-UHFFFAOYSA-N 309.475 4.460 0 50 DIAA O=C(N[C@@H]1CCCc2ccccc21)c1cc(-c2cccs2)on1 2802429 AXNCXZHNPIAORX-CQSZACIVSA-N 324.405 4.211 0 50 DIAA CCOc1ccc(C#Cc2ccc(Br)cc2)cc1 2826217 MBFFJNKAKNAVHG-UHFFFAOYSA-N 301.183 4.248 0 50 DIAA Cc1ccc(OCCOc2ccc(C=O)cc2Cl)cc1C 2866735 KKUUJSZWKQBLJP-UHFFFAOYSA-N 304.773 4.227 0 50 DIAA COc1cccc(OC)c1OCCOc1ccc2ccccc2c1 2983899 OBBHXOMDJLSJLJ-UHFFFAOYSA-N 324.376 4.315 0 50 DIAA CC[C@H](O)c1nc2ccccc2n1Cc1cccc(Cl)c1 6745695 BOQXUKKBPIVGNB-INIZCTEOSA-N 300.789 4.181 0 50 DIAA Cc1cc(N2CCCCCC2)n2nc(C)c(-c3ccccc3)c2n1 6760358 VAHOLUGJLTZQJT-UHFFFAOYSA-N 320.440 4.394 0 50 DIAA CNc1cc(-c2ccccc2)nc2c(-c3ccccc3)c(C)nn12 8843990 GTOVEANDLVUCEK-UHFFFAOYSA-N 314.392 4.413 0 50 DIAA CCc1noc(C)c1C(=O)NC(c1ccccc1)c1ccccc1 13328519 NUPJJWISKXQUCH-UHFFFAOYSA-N 320.392 4.065 0 50 DIAA CCC(CC)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 15084236 MQEVFIKDFUTERW-UHFFFAOYSA-N 324.783 4.361 0 50 DIAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 39334533 WYZDXEKUWRCKOB-ULBBQPHTSA-N 304.474 4.349 0 50 DIAA Cc1nnc(-c2ccccc2-c2ccc(-c3ccn[nH]3)cc2)o1 67714019 UCMIXMDLTIKDID-UHFFFAOYSA-N 302.337 4.102 0 50 DIAA CC[C@@](C)(NC(=O)c1cc(Cl)ccc1C)c1nc(C)cs1 151614103 RFTQRCFAPGPGQD-MRXNPFEDSA-N 322.861 4.469 0 50 DIAA CCc1noc(C)c1[C@H](C)N(C)Cc1cc(Cl)ccc1OC 170601003 LQAAFJPNVGVMAC-NSHDSACASA-N 322.836 4.400 0 50 DIAA CC/C=C(\C)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 222105136 JFIYRYUIQNEXHZ-UUILKARUSA-N 311.410 4.358 0 50 DIAA Nc1c(C(F)(F)F)cc(Br)cc1C(F)(F)F 319058838 DDESBCKMFLXTKC-UHFFFAOYSA-N 308.019 4.069 0 50 DIAA CCOc1ccc(O[C@@H](C)c2nnc(-c3ccsc3)o2)cc1 1345615487 OCRPLRVQNLPLHX-NSHDSACASA-N 316.382 4.337 0 50 DIAA Cc1ccccc1-c1ccc(-c2nccn2[C@@H]2CCN(C)C2)cc1 1857728592 IMIOCENGHLVUDA-LJQANCHMSA-N 317.436 4.402 0 50 DIAA C[C@@H](CCc1ccc(O)cc1)N(C)Cc1cc(O)ccc1Cl 1875334398 MJWZTIMVDUASSW-ZDUSSCGKSA-N 319.832 4.204 0 50 DIAA COC(=O)c1ccc(Nc2cc(C)nc3c(C)cccc23)cc1 112390 MWTHNSSUESEOKQ-UHFFFAOYSA-N 306.365 4.382 0 50 DIAA O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1ccccc1 192517 VOXLNVHDHAMBKT-UHFFFAOYSA-N 307.736 4.294 0 50 DIAA COc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1OC 235742 ADFWAOZRJUYQNB-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA O=c1oc(-c2cccs2)nc2sc3c(c12)CCCCC3 316043 GHXPLSBTZCUDSF-UHFFFAOYSA-N 303.408 4.247 0 50 DIAA COc1ccc(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)c(C)c1 374553 AWZQXYQFOSWMGP-HOTGVXAUSA-N 315.800 4.399 0 50 DIAA COc1cccc(C(=O)Nc2ccc(C)cc2Br)c1 438185 QVKOJORDYWUIIW-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA COc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1 620211 YNHOQXWIXZWXJD-CQSZACIVSA-N 309.409 4.065 0 50 DIAA CSc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1 2884661 NZHYHFGPFOFIIK-UHFFFAOYSA-N 321.467 4.333 0 50 DIAA CC[C@@H](C)[C@@H](C(=O)OCCCN(CC)CC)c1ccccc1C 3199772 NEKPQBPYJZRPBN-VQIMIIECSA-N 319.489 4.400 0 50 DIAA Cc1ccc2cccc(OCc3nnc(-c4ccccc4)o3)c2n1 4865935 WRNAVJCZTCAJKI-UHFFFAOYSA-N 317.348 4.172 0 50 DIAA COc1ccccc1CCNCc1ccc(OC)c2ccccc12 5005587 YZOUXMPBNNGXKA-UHFFFAOYSA-N 321.420 4.189 0 50 DIAA CCCCCCc1nnc(NC(=O)Nc2ccccc2)s1 6783020 XACBLFPYGZAICQ-UHFFFAOYSA-N 304.419 4.305 0 50 DIAA C/C=C(\C)c1c(-c2ccccc2)ncn1Cc1cnc(C)cn1 63883611 AOEQZJYLVKVEMU-LNKIKWGQSA-N 304.397 4.120 0 50 DIAA CCc1ccccc1OC1CN(c2ccc3ccccc3n2)C1 77516952 XGEGSBKHTNAVOI-UHFFFAOYSA-N 304.393 4.065 0 50 DIAA COc1cccc(CO[C@@H](C)c2nc(C3CCCCC3)no2)c1 109527850 RGOZHJYZOMEFDA-ZDUSSCGKSA-N 316.401 4.404 0 50 DIAA Cc1cc(-c2ncccc2NC(=O)c2cccs2)cs1 186908643 GMNMGKNWCPRDJI-UHFFFAOYSA-N 300.408 4.432 0 50 DIAA CC[C@H](NC[C@H](O)c1ccc(Cl)cc1)c1ccccc1OC 192931459 MAHCDUWKHSJORA-IRXDYDNUSA-N 319.832 4.123 0 50 DIAA CSc1ccc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)cc1 223633808 JNNINDDKFMLONO-MRXNPFEDSA-N 301.386 4.135 0 50 DIAA O=C(c1coc(C2CCC2)n1)N1CCCC[C@H]2CCCC[C@H]21 252494211 NOLQXQMHNAGDKO-CZUORRHYSA-N 302.418 4.127 0 50 DIAA Cc1nc(C)c(CCN[C@@H](C)c2ccc3c(c2)CCC3)s1 361317284 YSVJZNLTORJJRK-LBPRGKRZSA-N 300.471 4.142 0 50 DIAA CCc1nc([C@@H](C)N[C@H](CCN(C)C)c2ccccc2)cs1 1875275228 GVMUBBONZUUSOO-GDBMZVCRSA-N 317.502 4.049 0 50 DIAA c1ccc(OCc2ccncc2)c(CN2C[C@@H]3CCCCC[C@H]32)c1 2325720181 CRPIBFYNMRXDKA-AZUAARDMSA-N 322.452 4.425 0 50 DIAA CCC1CCC(N2CCN(c3ccc(Cl)cc3)CC2)CC1 212517 ARUZBSVKMDHBKR-UHFFFAOYSA-N 306.881 4.431 0 50 DIAA O=C(Nc1ccc(F)cc1)Nc1ccc(Cc2ccncc2)cc1 250086 CJZIHJVRGBBKBG-UHFFFAOYSA-N 321.355 4.456 0 50 DIAA COc1ccc2cc(Br)ccc2c1Br 393353 HFEOLDKRKNUVAD-UHFFFAOYSA-N 315.992 4.373 0 50 DIAA in-vitro Cc1cccc(-n2c(C)nnc2SCc2ccccc2F)c1 469855 ILVKFNDADOAFTN-UHFFFAOYSA-N 313.401 4.316 0 50 DIAA C[C@H]1CCCN(CCCOc2cc(Cl)ccc2Cl)C1 2822884 IBVXGCVRFYPIRL-LBPRGKRZSA-N 302.245 4.494 0 50 DIAA COc1cccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c1 2846998 ICOFUXKIOMTRLN-AWEZNQCLSA-N 309.409 4.065 0 50 DIAA CCCc1nc2ccccc2n1Cc1ccc(OC)c(OC)c1 4384953 ARXHDAHICKDLRZ-UHFFFAOYSA-N 310.397 4.054 0 50 DIAA COc1cc(C)ccc1OCCCCOc1ccccc1F 4702094 RHGLDHATYZRRQX-UHFFFAOYSA-N 304.361 4.381 0 50 DIAA C[C@H](c1ccc(F)cc1)n1c(S)nnc1-c1cccs1 5999130 BONCYRDOUOIJMP-SECBINFHSA-N 305.403 4.044 0 50 DIAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 15218923 AXWYLXKJHLTUFA-QZTJIDSGSA-N 321.376 4.159 0 50 DIAA Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2 35360516 JCHUHWDWNBNPHH-AYOQOUSVSA-N 323.392 4.328 0 50 DIAA CC[C@H](c1nc2ccc(C)cc2[nH]1)n1ccnc1-c1ccoc1 71755193 DYQZFTDHNDPWES-MRXNPFEDSA-N 306.369 4.327 0 50 DIAA Cc1ccccc1[C@H](Cn1ccnc1-c1ccsc1)N(C)C 72475466 QUXJEIYFBYFRHZ-KRWDZBQOSA-N 311.454 4.223 0 50 DIAA CCN(Cc1ccc2cn[nH]c2c1)[C@@H](C)c1cccc(OC)c1 179469946 BBZKLZJKVXPACC-AWEZNQCLSA-N 309.413 4.155 0 50 DIAA C=Cc1ccc(C(=O)NC2(c3nc(C)cs3)CCCC2)cc1 185276797 WAUFXIYLZJRCJZ-UHFFFAOYSA-N 312.438 4.294 0 50 DIAA C/C(=C\C(=O)O[C@@H](C)C(=O)c1cc(C)c(C)cc1C)C1CC1 222132317 SOWQQXWHAOBBTL-VOMSXAGXSA-N 300.398 4.083 0 50 DIAA CN(C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253596268 PGNZHBZWAAFCJR-PRDKCSMWSA-N 317.517 4.240 0 50 DIAA Fc1cc(Br)c(C(F)F)cc1Br 263623191 FMHINYIZKDLDEA-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA O=C(C[C@H]1CCCc2ccccc21)N(Cc1ccncc1)C1CC1 264427761 BQPZQOZIFKOTFY-GOSISDBHSA-N 320.436 4.083 0 50 DIAA Cc1cc(-c2ccc([C@H](C)N3CCCC3)cc2)nc(C)c1C(=O)O 534644103 NTBRVNUYAKDGLC-HNNXBMFYSA-N 324.424 4.220 0 50 DIAA C[C@H]1C[C@H](C)CC[C@@H]1NC(=O)NCCc1cccc(Cl)c1 1677236517 YHZNPKOOBWVQJQ-WWGRRREGSA-N 308.853 4.006 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(CCCCc1ccccc1)C2 1704325129 ITVIEAYQKUFNJD-UXHICEINSA-N 301.474 4.290 0 50 DIAA CCc1ccc([C@H](O)CN[C@H](C)c2ccc3cnccc3c2)cc1 1875338883 PGSAVRLZBSJVCI-QVKFZJNVSA-N 320.436 4.181 0 50 DIAA O=C(OCC(F)F)N1c2ccccc2OC[C@@H]1c1ccccc1 1875361075 OYCMCZDWLIIHIV-CQSZACIVSA-N 319.307 4.028 0 50 DIAA CC(C)c1cccc(NC(=O)Nc2c[nH]nc2-c2ccccc2)n1 2325840481 BQCFPLHSOIVMKR-UHFFFAOYSA-N 321.384 4.239 0 50 DIAA C[C@@H]1CCCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1 216281 KQJYYDZPYZELJD-MRXNPFEDSA-N 324.424 4.292 0 50 DIAA c1cncc(-c2nnc3n2C2(CCCCC2)Cc2ccccc2-3)c1 227434 KSLRTNWVRVAUBV-UHFFFAOYSA-N 316.408 4.223 0 50 DIAA biogenic Cc1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 332938 YPILMSMFVUIXRQ-UHFFFAOYSA-N 306.148 4.102 0 50 DIAA CC[C@H](C)c1ccc(NC(=O)c2c(Cl)cnn2CC)cc1 356097 FXFNBSYTHRVBEM-NSHDSACASA-N 305.809 4.322 0 50 DIAA Fc1ccc(-c2noc(-c3ccc(Br)cc3)n2)cc1 442992 LHKOQTGGKWWHRW-UHFFFAOYSA-N 319.133 4.305 0 50 DIAA CCN(C(=O)Cc1ccc(Br)cc1)c1ccccc1 457230 UYJCRGSOKNDOCS-UHFFFAOYSA-N 318.214 4.045 0 50 DIAA Cc1ccc(C(C)C)c(OCCn2c(CO)nc3ccccc32)c1 1926854 BELAYOLXTUUOTM-UHFFFAOYSA-N 324.424 4.039 0 50 DIAA COc1ccc(CCC(=O)Nc2ccc(F)cc2)cc1Cl 4542188 XYQOYFUESSIXET-UHFFFAOYSA-N 307.752 4.059 0 50 DIAA C1CCC(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)CC1 22587874 GBNBYPBMSVRMBX-UXHICEINSA-N 304.522 4.296 0 50 DIAA CC[C@H](c1cccnc1)N(C)Cc1cc2c(cc1Cl)OCO2 65507929 MAXOMQPSHAEBIL-OAHLLOKOSA-N 318.804 4.047 0 50 DIAA Cc1nccn1-c1ccc(NC(=O)N[C@H](C)C2=CCCCC2)cc1 96162010 MTKJZVQTVIUYSO-CQSZACIVSA-N 324.428 4.191 0 50 DIAA Cc1cc([C@H](C)NC(=O)C[C@H](C)c2c(C)noc2C)c(C)s1 129798614 WIZGPNQQCFPSAX-ONGXEEELSA-N 320.458 4.341 0 50 DIAA CC1(C)C[C@@]1(C(=O)Nc1ccc(O)cc1Cl)c1ccccc1 616943158 QMYNKZSHEIHNQU-SFHVURJKSA-N 315.800 4.352 0 50 DIAA C/C(=C\C(=O)O[C@H](C)c1ccncc1)c1cccc(Cl)c1 757713711 MUSWDTAYGHMSAL-RSKUSDAESA-N 301.773 4.443 0 50 DIAA C[C@H](c1ccc(OC(F)F)cc1)N1CCC(c2ncco2)CC1 931448809 MIQMAQIYAHBTPZ-GFCCVEGCSA-N 322.355 4.217 0 50 DIAA C=CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 1346091657 ZBFWBFGKVDLEDC-UHFFFAOYSA-N 318.170 4.366 0 50 DIAA C[C@@](O)(CNCc1ccc2c(c1)CCCC2)CC1CCCCC1 2325841607 BCPXYCCMLZXGIL-NRFANRHFSA-N 315.501 4.376 0 50 DIAA Cc1ccc(NC(=O)COc2ccc(Cl)cc2C)c(C)c1 38405 RLBHYLDHOODQJC-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CC(C)(C)c1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1 68122 WJQXKWDUXINATL-UHFFFAOYSA-N 322.364 4.430 0 50 DIAA CCOc1ccccc1C(=O)NCc1ccc(Cl)c(Cl)c1 376245 RLSDZUAEXLZLQO-UHFFFAOYSA-N 324.207 4.322 0 50 DIAA CCOc1cc(OCC)cc(C(=O)Nc2c(C)cccc2C)c1 447572 RRPXDIIYDGVDCT-UHFFFAOYSA-N 313.397 4.353 0 50 DIAA CCCCCc1ccc(NS(=O)(=O)c2ccccc2)cc1 5344936 OHPOHHNBFNCLDJ-UHFFFAOYSA-N 303.427 4.220 0 50 DIAA CC[C@@H](Oc1ccccc1C)C(=O)Nc1cc(C(C)(C)C)on1 16603200 PJDLUEWYXBQHPP-CYBMUJFWSA-N 316.401 4.077 0 50 DIAA COc1ccc(NCc2ccccc2Br)cc1OC 19908892 RERGFYGQWXHNLB-UHFFFAOYSA-N 322.202 4.078 0 50 DIAA CCOC(CN(Cc1ccccc1)Cc1ccccc1)OCC 36462468 XDKNQNZNKLIMOI-UHFFFAOYSA-N 313.441 4.088 0 50 DIAA Cc1ccc([C@H](C)NCc2cccc(N3CCCC3=O)c2)s1 155255105 YEDUCODJAKBUCM-AWEZNQCLSA-N 314.454 4.034 0 50 DIAA COc1cccc(Oc2ncccc2CN[C@H](C)c2ccoc2)c1 178741436 SVQFDSYFPPEKJT-CQSZACIVSA-N 324.380 4.326 0 50 DIAA Cn1ccc2ccc(NCc3cnc(-c4ccccn4)s3)cc21 225502838 OITZYVJISWNLAP-UHFFFAOYSA-N 320.421 4.309 0 50 DIAA CCn1c([C@H](O)c2cccc3ccccc23)nc2ccccc21 79139 DQIFGQGNTNUKJV-LJQANCHMSA-N 302.377 4.291 0 50 DIAA Cc1nc(-c2ccccc2)c2c(O)cc(-c3ccccc3)nc2n1 210985 YETDHUHVMRTNLK-UHFFFAOYSA-N 313.360 4.373 0 50 DIAA CN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1 246172 KSMOEHJKKPNNLU-UHFFFAOYSA-N 315.372 4.194 0 50 DIAA CC(=O)c1ccc2ccccc2c1OC(=O)C1[C@H]2CCCC[C@H]12 349644 OVLJHYZOODFASB-IRXDYDNUSA-N 308.377 4.384 0 50 DIAA COc1ccccc1CC(=O)Nc1ccc(Cl)c(Cl)c1 434389 XCOODXZYAADZDD-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA CC[C@H](C)NCCCOc1ccc(Br)cc1Cl 2822544 WSVRYVUHJOSJKB-JTQLQIEISA-N 320.658 4.260 0 50 DIAA CCOc1ccc(OCCCOc2ccccc2C(C)=O)cc1 2984966 XTEWRZVDROZHLC-UHFFFAOYSA-N 314.381 4.136 0 50 DIAA Fc1ccc(-c2ccc(CNCc3ccccn3)o2)cc1Cl 4942972 DWPARUJIEDFBEV-UHFFFAOYSA-N 316.763 4.424 0 50 DIAA O=C(NCCSC1CCCCC1)Nc1ccc2[nH]ccc2c1 96141057 AFWVLXKMNICOHC-UHFFFAOYSA-N 317.458 4.355 0 50 DIAA CSc1nc(O)c2scc(-c3ccc(Cl)cc3)c2n1 96511594 CZRMOTRJRODHKQ-UHFFFAOYSA-N 308.815 4.439 0 50 DIAA CC[C@@H](NCc1ccc(OCC2CC2)nc1)c1cccs1 131325242 HHZAYANILVDYNT-OAHLLOKOSA-N 302.443 4.173 0 50 DIAA CC(C)C[C@H]1CCCCCN1C(=O)c1coc(CC2CC2)n1 193680271 OPULBQDWQXUTFP-OAHLLOKOSA-N 304.434 4.058 0 50 DIAA COc1ccc(Nc2ncccc2C(=O)Nc2ccccc2)cc1 106503 DSTBCLGRMXZEPZ-UHFFFAOYSA-N 319.364 4.086 0 50 DIAA Cc1cc(C(=O)OC(C)(C)C)c(C)cc1C(=O)OC(C)(C)C 392947 RYGTVFSDZMLQBU-UHFFFAOYSA-N 306.402 4.214 0 50 DIAA C[C@@H](c1ccco1)N(C(=O)c1ccccc1F)c1ccccn1 2552773 RFOXTYJPHLUGKZ-ZDUSSCGKSA-N 310.328 4.222 0 50 DIAA FC(F)(F)c1cccc(OCCCSc2ncccn2)c1 2844267 UVZFAGFUSKKXOX-UHFFFAOYSA-N 314.332 4.057 0 50 DIAA CC(=O)c1cc(-c2ccccc2)[nH]c1NC(=O)c1ccccc1 4006118 NZXLYOGAYMRYBM-UHFFFAOYSA-N 304.349 4.137 0 50 DIAA C/C(=C\c1ccccc1)CN1CCN(c2ccc(F)cc2)CC1 4981140 IEZTZGKZWOBAKW-BMRADRMJSA-N 310.416 4.051 0 50 DIAA Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 6702822 WHRYWLRUSWQTKX-UHFFFAOYSA-N 310.784 4.378 0 50 DIAA C[C@H](n1cc(C(=O)O)c(-c2ccc(Cl)cc2)n1)C(F)(F)F 8699890 HXHNSADNTAWFQS-ZETCQYMHSA-N 318.682 4.025 0 50 DIAA CCC(=O)Nc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 12404404 NEVLVHWKDLIXSF-UHFFFAOYSA-N 317.776 4.333 0 50 DIAA C[C@H]1C[C@@H](C)CN(C(=O)C2c3ccccc3Oc3ccccc32)C1 13370473 TYXISUDNCWKZRS-GASCZTMLSA-N 321.420 4.429 0 50 DIAA Cc1ccccc1-c1cn[nH]c1[C@@H]1CCCN(Cc2ccoc2)C1 19770206 GUWBSLBRSFIDSA-QGZVFWFLSA-N 321.424 4.358 0 50 DIAA Cc1ccc2[nH]c(C(=O)N3CCC[C@@H]3c3cc(C)no3)c(C)c2c1 67935191 XZUSKMJQRWJIPN-MRXNPFEDSA-N 323.396 4.058 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101708803 QAPNWNUZRUXEPP-DEEHTKSCSA-N 321.848 4.048 0 50 DIAA Fc1cccc(C[C@H](NCc2ccon2)c2cccc(F)c2)c1 178261979 OSAJUUSPRSXBNS-SFHVURJKSA-N 314.335 4.026 0 50 DIAA Cc1c(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)cnn1CC(C)C 252571014 XOFLJDLQCLNHCE-AEFFLSMTSA-N 317.477 4.032 0 50 DIAA C[C@H]1CCN(C(=O)c2ccc(Cl)cc2O)CC12CCCCC2 1625706458 DUMLSBZVYJTNNE-ZDUSSCGKSA-N 321.848 4.478 0 50 DIAA O[C@@H]1CCC[C@]12CCCN(Cc1ccccc1-c1ccccc1)C2 1704297855 DRWVNRDCSQBEMK-FGZHOGPDSA-N 321.464 4.481 0 50 DIAA Cc1c2c(nc3ccccc13)CN([C@H](C)[C@@H]1C[C@H]3CC[C@H]1C3)C2=O 2325823912 IIRJXGMJIJAIIZ-AESZEHBQSA-N 320.436 4.324 0 50 DIAA CC[C@H]1CCCN1Cc1ccc(-c2ccc(C(=O)NC)cc2)cc1 2325865078 LXCHTNOKHODTRS-FQEVSTJZSA-N 322.452 4.088 0 50 DIAA COc1ccc(CNCc2ccc(OC)c3ccccc23)cc1 172179 DLJJKIZNSKJNOR-UHFFFAOYSA-N 307.393 4.147 0 50 DIAA COc1ccccc1NC(=O)N1c2ccc(F)cc2CC[C@H]1C 205624 WRNFCWYETUYKGZ-GFCCVEGCSA-N 314.360 4.208 0 50 DIAA CC(=O)OC[C@@]12CO[C@H](c3ccccc3)[C@@H](C(C)=C[C@@H]1C)[C@H]2C 227731 VCHXOWGOUYSRMD-OBNKQFAMSA-N 314.425 4.156 0 50 DIAA biogenic O=C(Cc1ccc(Br)cc1)Nc1ccc(Cl)cc1 337666 OMOVDOWREQJBSZ-UHFFFAOYSA-N 324.605 4.284 0 50 DIAA COc1ccc(CNC(=O)Nc2cccc3ccccc23)cc1 472260 STZXKGIQCSTMDA-UHFFFAOYSA-N 306.365 4.170 0 50 DIAA aggregator CCCCc1ccc(NC(=S)NC(=O)c2ccccc2)cc1 2049748 AGYLZLXOQHNGFJ-UHFFFAOYSA-N 312.438 4.156 0 50 DIAA Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C)cc2)cc1 3131890 KENCHVFXABFDDW-UHFFFAOYSA-N 324.424 4.441 0 50 DIAA biogenic O=C(CSc1ccc2ccccc2c1)Nc1ccccc1O 4841529 XPXCIXHNNZNMQV-UHFFFAOYSA-N 309.390 4.276 0 50 DIAA Cc1ccc(C)c(C(=O)CSc2nc(-c3ccccc3)n[nH]2)c1 4894849 CMZUOZWUMCSSRB-UHFFFAOYSA-N 323.421 4.064 0 50 DIAA Cc1cc(N2CCCCCC2)n2ncc(-c3ccc(F)cc3)c2n1 15839964 MWBKFQJPGCZDRF-UHFFFAOYSA-N 324.403 4.224 0 50 DIAA Cc1ccccc1[C@H]1CCCN(C(=O)c2cc(C(C)C)no2)C1 19113531 AOBURNRVWTUHLF-HNNXBMFYSA-N 312.413 4.126 0 50 DIAA Cc1ccc(-c2ccccc2CN[C@H]2COc3ccccc3C2)o1 23339622 MNSGJUYFJDAIOP-GOSISDBHSA-N 319.404 4.348 0 50 DIAA COCCC[C@@H]1CCCCN1C(=O)c1ccc(Cl)cc1C 82137452 LRGIREOZNGUJJJ-HNNXBMFYSA-N 309.837 4.070 0 50 DIAA COC[C@@H]1CCCCN1Cc1ccc(-c2ccccc2)s1 97698930 AONLPSRLZHQUCE-INIZCTEOSA-N 301.455 4.416 0 50 DIAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 101078552 MTXFRKJRYHQEHH-HZPDHXFCSA-N 317.344 4.042 0 50 DIAA FC(F)(F)c1cccc(N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)c1 101564335 CFWJZVAHHGUKAG-GRDNDAEWSA-N 324.390 4.016 0 50 DIAA c1ccc([C@@H]2N=C(c3ccccn3)O[C@@H]2c2ccccc2)cc1 221590376 VNKLZQCCCHJDTO-RBUKOAKNSA-N 300.361 4.341 0 50 DIAA Cc1ccsc1CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1 252427588 LNYKFDYVUPKCTB-HKUYNNGSSA-N 318.530 4.285 0 50 DIAA CN(c1nc(C(F)(F)F)nc2ccccc12)C1CCCCC1 920957413 XESNQJSSJCCMCT-UHFFFAOYSA-N 309.335 4.418 0 50 DIAA c1ccc(C2=N[C@H](c3ccccc3)[N@]3C[C@@]23c2ccccc2)cc1 1857795339 WBGPXLGRLVZYHL-ZDXQCDESSA-N 310.400 4.399 0 50 DIAA Cc1nocc1[C@@H](C)Nc1ccc(-c2cn3c(n2)CCCC3)cc1 1875271172 PGEKECSSVREDTI-CYBMUJFWSA-N 322.412 4.356 0 50 DIAA O=C(c1cc2ccccc2o1)c1ccc(Br)s1 304819 TWVBESBWLWMASK-UHFFFAOYSA-N 307.168 4.488 0 50 DIAA CC(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1Cl 444636 WBTUCZNYKGKEEA-UHFFFAOYSA-N 300.745 4.415 0 50 DIAA O=C1S/C(=C\c2ccco2)C(=O)N1Cc1ccc(Cl)cc1 1172502 ITAFRSJVGJTALS-JYRVWZFOSA-N 319.769 4.170 0 50 DIAA Cc1ccc(SCCNC(=O)c2cccc(Cl)c2)cc1 5546181 AIWYQOGEYVIFCX-UHFFFAOYSA-N 305.830 4.171 0 50 DIAA Cc1noc(C)c1[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1 33270518 VUOQRRSEXQLNSW-CQSZACIVSA-N 319.792 4.314 0 50 DIAA Clc1ccccc1C1=C[C@H](c2cccs2)n2ncnc2N1 100637820 ATLXMYQGSVMIIT-CYBMUJFWSA-N 314.801 4.049 0 50 DIAA Cc1cccc(CC(=O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)c1 225716460 OSQUWYMETFWYNU-NHCUHLMSSA-N 317.432 4.384 0 50 DIAA CC(C)[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1nc(C2CC2)no1 239653924 BLQPKWNSFOLVNB-AOEXVQCMSA-N 315.461 4.058 0 50 DIAA CC(C)c1cc(CN(C)Cc2cc(C3CCCCC3)no2)no1 244641214 GLKXPAHCTGLLIX-UHFFFAOYSA-N 317.433 4.466 0 50 DIAA CN1C=CC(=C/C=C2\C=Nc3ccc(Br)cc32)C=C1 334157475 OMKSALQWENVUHQ-QLKAYGNNSA-N 313.198 4.448 0 50 DIAA Clc1oc2ccccc2c1CO[C@H]1CCCc2c[nH]nc21 622019537 ZWAKHOSRENEPNZ-AWEZNQCLSA-N 302.761 4.404 0 50 DIAA Cc1cc2cc[nH]c2cc1NC(=O)N1CCc2c(F)cccc21 1623758343 USNWHZVEKDNHGE-UHFFFAOYSA-N 309.344 4.210 0 50 DIAA S=C(NCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 129396 RYSFCOZXQAKNIQ-UHFFFAOYSA-N 311.237 4.480 0 50 DIAA O[C@H](CSc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 196206 YCJGMNBFEGRPTA-CQSZACIVSA-N 304.802 4.042 0 50 DIAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccco1 258655 NNZDARODPSSTBP-UHFFFAOYSA-N 320.304 4.046 0 50 DIAA COc1cccc(NC(=O)CSCc2cccc(Cl)c2)c1 444012 JHOPVEXNHXXKES-UHFFFAOYSA-N 321.829 4.221 0 50 DIAA CCN(CC)C(=O)Oc1ccc(Br)c2ccccc12 454913 GBZVAFHGNJOCMQ-UHFFFAOYSA-N 322.202 4.443 0 50 DIAA CCCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1 3153235 KRKKZDJGGKRUCR-UHFFFAOYSA-N 304.777 4.166 0 50 DIAA Cc1cc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(C)o1 4492441 YKIPYXONFJLDLW-IWUURBKTSA-N 301.430 4.231 0 50 DIAA CC[C@H](C)c1ccccc1O[C@H](C)C(=O)Nc1nccs1 9867764 FPDPYOWVXBFXKQ-NWDGAFQWSA-N 304.415 4.063 0 50 DIAA Cc1ccc2c(c1)[C@H](NC(=O)Nc1ccccc1)CC(C)(C)O2 65364027 KSLCSMDWMFVZJA-MRXNPFEDSA-N 310.397 4.419 0 50 DIAA Cc1nnc([C@H](C)N[C@@H](C)c2ccc(CC(C)C)cc2)s1 253392355 GNYOEYRLBWPPSI-STQMWFEESA-N 303.475 4.457 0 50 DIAA Cc1nc(-c2cccc(CNc3ccnc(C4CC4)n3)c2)cs1 871073763 OTWPNDGNKWXSJV-UHFFFAOYSA-N 322.437 4.398 0 50 DIAA C=CC(=O)Nc1ccc(-c2nc3ccc(OCC)cc3s2)cc1 1875363396 KAQBKTJGMGKUOT-UHFFFAOYSA-N 324.405 4.487 0 50 DIAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1F 293772 JMKNLRBTYWYNDX-UHFFFAOYSA-N 306.340 4.064 0 50 DIAA Cc1c(C=O)c2ccccc2n1CCOc1ccccc1Cl 304273 FJUXXMUUSLVJNB-UHFFFAOYSA-N 313.784 4.495 0 50 DIAA CCOc1ccc(-c2noc(-c3ccccc3C)n2)cc1OC 2883178 SFMPMEOYESFDQD-UHFFFAOYSA-N 310.353 4.119 0 50 DIAA CC12CC3(C)CC(C)(C1)CC(NC(=O)N1CCCCC1)(C2)C3 4872669 DLISVCJNPSDLJG-UHFFFAOYSA-N 304.478 4.321 0 50 DIAA Cc1ccc(-c2nn3c(-c4ccoc4C)nnc3s2)cc1C 4938876 LECCYWIRFRDJCW-UHFFFAOYSA-N 310.382 4.038 0 50 DIAA CC(C)(C)C(=O)C[C@](O)(c1ccccc1)C(Cl)(Cl)Cl 4956537 SRDCPJLVCFHEGE-ZDUSSCGKSA-N 323.647 4.250 0 50 DIAA Cc1ccc(-c2nnc(-c3ccc(NC(=O)C(C)C)cc3)o2)cc1 5059963 NKHCTXDDDYOCED-UHFFFAOYSA-N 321.380 4.307 0 50 DIAA CC(C)c1ccc(-c2csc(NC(=O)[C@H]3CCCO3)n2)cc1 5913121 QUXDXGNEIXTVFB-OAHLLOKOSA-N 316.426 4.051 0 50 DIAA COc1ccc(Cl)cc1NC(=O)CSc1ccccc1 6672185 BZOZXVZANMFNEU-UHFFFAOYSA-N 307.802 4.079 0 50 DIAA O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ncc2c1 20435750 XULJEZJHASYQSP-UHFFFAOYSA-N 320.179 4.051 0 50 DIAA c1cncc(-c2cccc(-c3ccn(Cc4cscn4)n3)c2)c1 20775042 IMVZRWAJZAFJNX-UHFFFAOYSA-N 318.405 4.117 0 50 DIAA CN(Cc1ccc(Cl)cc1Cl)C[C@@H](O)c1ccccc1 23280426 ZLYXYVVOVYERBM-MRXNPFEDSA-N 310.224 4.159 0 50 DIAA COc1ccccc1Nc1nc(C(F)(F)F)nc2ccccc12 32540731 SEFLAYJITUVGEU-UHFFFAOYSA-N 319.286 4.401 0 50 DIAA CC[C@H](C)CN1CCC(n2cc(C3CCCCC3)nn2)CC1 55224573 OLVFERIOBZHUGV-HNNXBMFYSA-N 304.482 4.009 0 50 DIAA CC[C@H]1CCCCN1CCCNC(=O)Nc1cccc(Cl)c1 72115539 DDOBEKUQEFUIRQ-INIZCTEOSA-N 323.868 4.116 0 50 DIAA CC(C)(C)N1CCN(C(=O)c2cccn2C2CC2)c2ccccc21 190596713 TWTYXFHCUOGYTA-UHFFFAOYSA-N 323.440 4.088 0 50 DIAA Cc1nc(CN(C)C(=O)Nc2ccc(C3CC3)c(F)c2)cs1 241170925 KCWHFSRSDHELEJ-UHFFFAOYSA-N 319.405 4.132 0 50 DIAA CCCCc1noc(CN2C[C@@H](c3ccccc3C)C[C@H]2C)n1 252516092 QBDSAVMMAINTCS-CVEARBPZSA-N 313.445 4.099 0 50 DIAA CC(C)Oc1ccccc1C(=O)Nc1ncc(C(C)C)s1 460562364 HZFBXHYQWRUYDJ-UHFFFAOYSA-N 304.415 4.306 0 50 DIAA C[C@@H](OC(=O)c1c(F)cc(O)cc1F)c1ccccc1Cl 746987253 TWYGOSCGHQEZPF-MRVPVSSYSA-N 312.699 4.242 0 50 DIAA Cc1cc(NCC2(C)COC2)c2ccc(C(F)(F)F)cc2n1 1529152097 OYADRYGOPQGSKK-UHFFFAOYSA-N 310.319 4.010 0 50 DIAA COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1 101641 NBPJLIZBSDOIQS-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA Cc1ccc(OCCCC(=O)Nc2ccc(Cl)cc2)cc1 1775869 KFFWYRFKSGXFIQ-UHFFFAOYSA-N 303.789 4.446 0 50 DIAA Cc1ccc(NC(=O)c2cccc(NC(=O)C(C)C)c2)c(C)c1 2826934 GEEQNBCSUZRNIQ-UHFFFAOYSA-N 310.397 4.150 0 50 DIAA Cc1cccc(C)c1NC(=O)C1CCN(Cc2ccccc2)CC1 9062768 OQHWTOYZSNGHIJ-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Nc1cc(C(C)(C)C)on1 17056765 HCRDCDFBOXPVHI-UHFFFAOYSA-N 323.780 4.278 0 50 DIAA c1cc(CN[C@@H]2COc3ccccc3C2)cc(-c2ccco2)c1 19840742 IOIBUFCDNILDOZ-SFHVURJKSA-N 305.377 4.040 0 50 DIAA CCCc1ccc(OC[C@H](O)CNC(C)(C)CC(C)(C)C)cc1 22147177 VBLZSKOJXRSMPP-QGZVFWFLSA-N 321.505 4.183 0 50 DIAA CCOC(=O)CCCN(Cc1ccccc1)Cc1ccccc1 95828768 PNQDMSNPBPLCRI-UHFFFAOYSA-N 311.425 4.032 0 50 DIAA in-vitro CC1=C(C)C[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2C1 100596350 TZAKFVHKRXTTJU-VXGBXAGGSA-N 324.207 4.229 0 50 DIAA O=C(c1ccccc1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)c1ccccc1 100757495 KAFIRIBTVAQVNC-CADBVGFASA-N 302.373 4.191 0 50 DIAA Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2[nH]cnc2C)ccc1F 102736416 VWRKDBYBYAUAEM-BJWYYQGGSA-N 313.420 4.076 0 50 DIAA CCc1noc(C)c1NC(=O)N1CC[C@@H](C)C[C@H]1c1ccco1 120235126 UJKBYWLGOMYCER-RISCZKNCSA-N 317.389 4.144 0 50 DIAA CS[C@H]1CCC[C@@H](NC(=O)c2cc3c(C)c(C)ccc3[nH]2)C1 170629974 HQRRGFAGDGQMGZ-KGLIPLIRSA-N 316.470 4.189 0 50 DIAA O=C(Nc1ccc2scnc2c1)c1ccc(OC(F)F)cc1 195386407 IPDQOLXWWIINTL-UHFFFAOYSA-N 320.320 4.150 0 50 DIAA CO[C@@H](C)c1cccc(NC(=O)N2CCCC3(CC2)CC3)c1 626354419 MMPZKXYBJXJUJU-AWEZNQCLSA-N 302.418 4.192 0 50 DIAA O[C@@H]1CCC[C@]12CCCN(Cc1cc3ccccc3s1)C2 1704302476 MHLILTAPGUFFRS-QZTJIDSGSA-N 301.455 4.028 0 50 DIAA C[C@@H](Cc1ccsc1)OC(=O)c1ncoc1-c1ccccc1 1875354130 ASHBUKSOXUCORC-LBPRGKRZSA-N 313.378 4.191 0 50 DIAA O=C(N[C@H](CF)C(F)(F)F)c1ccc(C2CCCCC2)s1 1875357699 SOYIJICKSQCIDT-GFCCVEGCSA-N 323.355 4.426 0 50 DIAA O=C(Nc1ccccc1)Nc1ccc(Cc2ccncc2)cc1 305018 LBFUDRGKCDTPGB-UHFFFAOYSA-N 303.365 4.316 0 50 DIAA O=C(NCc1ccccc1)/C(=C/c1ccco1)c1ccccc1 328827 MATVNEIOLKUGGP-XMHGGMMESA-N 303.361 4.137 0 50 DIAA CC[C@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1OC 442559 UURYXTNHXWGLGD-HNNXBMFYSA-N 319.788 4.145 0 50 DIAA CC(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 454848 OBPYMVJYULJWMP-UHFFFAOYSA-N 309.699 4.073 0 50 DIAA Cc1ccccc1-c1nnc(NC(=O)Nc2ccccc2)s1 1297899 XOBKWFWCTQJCQK-UHFFFAOYSA-N 310.382 4.158 0 50 DIAA Brc1ccccc1CNC1C2CC3CC(C2)CC1C3 6667648 CHYWFJMKFFHFEX-UHFFFAOYSA-N 320.274 4.363 0 50 DIAA Cc1cc(F)ccc1NS(=O)(=O)c1ccc(C(C)C)cc1 7381967 QRWJQJVZJFCJOL-UHFFFAOYSA-N 307.390 4.058 0 50 DIAA CCCCSc1nnc(NC(=O)/C=C/c2ccccc2)s1 9330950 GLFCXOBUANBSJY-MDZDMXLPSA-N 319.455 4.082 0 50 DIAA Cc1ccc(O)c(NC(=S)Nc2ccc(F)c(Cl)c2)c1 17032207 NZUKURNVUAQKMM-UHFFFAOYSA-N 310.781 4.302 0 50 DIAA C[C@H]1CCC[C@@H](N2CCN(Cc3ccccc3Cl)CC2)C1 19788355 AORKJOSATZXBRX-DOTOQJQBSA-N 306.881 4.036 0 50 DIAA COc1ccc(CC[C@@H](C)NCc2cccc(Cl)c2)cc1 23282738 LESQVAZXTQEGBR-CQSZACIVSA-N 303.833 4.460 0 50 DIAA Cc1ccc(NC(=O)OC(C)(C)C)cc1N[C@@H](C)[C@H]1CCOC1 179746600 LXDKYTFSQKOXMN-KBPBESRZSA-N 320.433 4.179 0 50 DIAA CCn1c([C@H](C)Nc2cc(C)nc(C3CC3)n2)nc2ccccc21 185728064 UEJUWTNKDXVCPK-ZDUSSCGKSA-N 321.428 4.205 0 50 DIAA Fc1ccc(C[n+]2cn(Cc3ccccc3)c3ccccc32)cc1 252499224 RXNBWGPDNIODIS-UHFFFAOYSA-N 317.387 4.165 0 50 DIAA CC(C)c1nc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)cs1 252550673 SXHPDTBWEXKWKM-DZGCQCFKSA-N 306.475 4.451 0 50 DIAA C[C@H]1CN(C(=O)C2(C(F)F)CCCC2)CCc2ccccc21 650769104 OGBSEFLKPJUXOO-ZDUSSCGKSA-N 307.384 4.000 0 50 DIAA Cc1noc2ncc(-c3cccc(CN4CCC[C@H]4C)c3)cc12 665139622 JDZNIDCIMOEBNP-CYBMUJFWSA-N 307.397 4.183 0 50 DIAA Fc1ccc(Nc2ncnc3ccc(Br)cc23)cc1 99087 RRLMZETXQWPGIY-UHFFFAOYSA-N 318.149 4.275 0 50 DIAA COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1 189950 YWEKTSYTGAHIFD-UHFFFAOYSA-N 320.266 4.487 0 50 DIAA biogenic O=C(CN(C(=O)c1ccccc1)c1ccccc1)c1ccccc1 227489 GFLSHHXMMVEKMY-UHFFFAOYSA-N 315.372 4.216 0 50 DIAA in-vitro COc1ccc2c(=O)c(Oc3ccc(Cl)cc3)coc2c1 350914 NIETYRKCBXTNLH-UHFFFAOYSA-N 302.713 4.247 0 50 DIAA COC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1 386286 AYTIWJQZTMVDGN-UHFFFAOYSA-N 311.164 4.359 0 50 DIAA CC[C@@H](C)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1 435814 UMSQAOHJSUKKHD-CQSZACIVSA-N 303.427 4.142 0 50 DIAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 610705 NTBWWNKCCBXZFC-UHFFFAOYSA-N 313.756 4.349 0 50 DIAA Cc1c(C)c2cc(Cl)c(OCC(=O)C(C)(C)C)cc2oc1=O 1164522 QOORXHVAUYRTKP-UHFFFAOYSA-N 322.788 4.057 0 50 DIAA Cc1ccc(C(C)C)c(OC[C@H](O)CN2[C@H](C)CCC[C@H]2C)c1 1203162 OYNHPMMPKUTFQD-KZNAEPCWSA-N 319.489 4.121 0 50 DIAA CCOC(=O)c1ccc2nc(C(F)(F)F)cc(Cl)c2c1 2565076 OVKUZRAPJZZYQY-UHFFFAOYSA-N 303.667 4.084 0 50 DIAA Cc1ccc(NC(=O)NCCSc2ccc(C)cc2)cc1 2886542 RHSPMBBIRVTXDK-UHFFFAOYSA-N 300.427 4.217 0 50 DIAA CC(=O)Nc1cc2oc3ccccc3c2cc1Br 4016571 VSYLUMDIEOGSIE-UHFFFAOYSA-N 304.143 4.307 0 50 DIAA CC(C)OC(=O)c1ccsc1NC(=O)c1cccc(Cl)c1 4802109 AYUQXDPKHZRLPW-UHFFFAOYSA-N 323.801 4.219 0 50 DIAA Cc1ccc(N[C@@H]2CCCN(C(=O)C3CCCCC3)C2)cc1C 12313868 FEFSBCOGLZFWQU-LJQANCHMSA-N 314.473 4.287 0 50 DIAA CSc1ccccc1C(=O)[C@@H]1CCCN(CC(C)(C)C)C1 12475328 BDLOLCFBINXMFP-CQSZACIVSA-N 305.487 4.349 0 50 DIAA CSc1ccc([C@H]2CC(O)=Nc3c2cnn3C(C)C)cc1 71279784 AWWAZARRTOPKBH-CYBMUJFWSA-N 301.415 4.310 0 50 DIAA Clc1ccc(-c2nccn2CCCc2cccnc2)s1 71682133 NKIUHQLOMMSTRN-UHFFFAOYSA-N 303.818 4.293 0 50 DIAA c1cc(OCc2csc([C@@H]3CCCO3)n2)c2cccnc2c1 178926372 FQWTXZGCYYZUPJ-INIZCTEOSA-N 312.394 4.122 0 50 DIAA C[C@@H](Nc1ccc(F)cc1OC1CCCC1)c1cnccn1 225552634 JLKUEGQPRZEVPE-GFCCVEGCSA-N 301.365 4.110 0 50 DIAA CSCCCN(C)C(=O)Nc1ccc(CC(F)(F)F)cc1 408515820 BVFQWJODUVCQHO-UHFFFAOYSA-N 320.380 4.008 0 50 DIAA CC(C)N(C(=O)c1ccccc1-c1ccnn1C(C)C)C(C)C 426707480 UBTHVRLGAMIVRV-UHFFFAOYSA-N 313.445 4.390 0 50 DIAA COc1cc(Cl)c(C)cc1NC(=O)/C=C/c1ccc(F)cc1 131325 OHDUJEMIKBMVDI-VMPITWQZSA-N 319.763 4.448 0 50 DIAA COc1cc2c(cc1OC)C(Cc1ccccc1)=NC(C)(C)C2 183733 HRSZGKQLHQQWIK-UHFFFAOYSA-N 309.409 4.070 0 50 DIAA biogenic Cc1cccc(NC(=O)Cc2ccc(Br)cc2)c1C 442382 IWIZLHUNPZWOLU-UHFFFAOYSA-N 318.214 4.247 0 50 DIAA Cc1ccc(-n2nc3c4c(cccc4c2=O)-c2ccccc2-3)cc1 2817296 IWEJVKFNYLHSLA-UHFFFAOYSA-N 310.356 4.342 0 50 DIAA CCOc1ccc(Br)cc1CNCc1ccccc1 2860686 DGJPQOLPKWIYPG-UHFFFAOYSA-N 320.230 4.138 0 50 DIAA COc1cccc(OCCOc2cc(C)c(Cl)c(C)c2)c1 2984365 IPUSRMJJAAZAFG-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA Cc1nc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)s1 8315792 TZZXFDWHCRXDLQ-UHFFFAOYSA-N 300.305 4.031 0 50 DIAA CC[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 27645119 GQHYKMYMSVJXJM-LJDSDSDDSA-N 300.442 4.389 0 50 DIAA in-vitro Cc1ccsc1CN(C(=O)c1cnc2ccccc2c1)C1CC1 67867808 KMVPEQSXPVNINA-UHFFFAOYSA-N 322.433 4.410 0 50 DIAA CC[C@@H](c1ccncc1)n1ccnc1-c1ccnc2ccccc12 71404129 DDSLURLCASNINC-IBGZPJMESA-N 314.392 4.493 0 50 DIAA CN(C)c1ccccc1N(C)C(=O)c1cc(Cl)ccc1Cl 225493731 WHBSXLBTHJAGGD-UHFFFAOYSA-N 323.223 4.336 0 50 DIAA CC(C)(CC(=O)c1ccccc1)CC(=O)N1CCCCCCC1 225656741 FYODGMUKUCWAKU-UHFFFAOYSA-N 315.457 4.468 0 50 DIAA O=C([C@@H]1CCC[C@@H](C(F)(F)F)C1)N1CCC[C@@H]1c1ccc[nH]1 229324444 ORKUKNQXKFDPES-YRGRVCCFSA-N 314.351 4.047 0 50 DIAA COc1ccccc1[C@H](C)N(C)Cc1csc([C@H](C)OC)n1 230161321 VQUWMANJTMOBDI-STQMWFEESA-N 320.458 4.052 0 50 DIAA C[C@H]1CCN(C(=O)c2cc(Cl)nc(Cl)c2)CC12CCC2 771330002 CHDIWMATHUFJRR-JTQLQIEISA-N 313.228 4.041 0 50 DIAA CN(Cc1cc2cc(F)ccc2[nH]1)[C@@H]1CCN(c2ccccc2)C1 1506417812 BSZJPCUAQDLSIX-LJQANCHMSA-N 323.415 4.018 0 50 DIAA Clc1cccc(CCNc2cc(-c3ccccc3)ncn2)c1 1639174321 GXAFYWVGNNPQQN-UHFFFAOYSA-N 309.800 4.452 0 50 DIAA CCCC/C=C1\C[C@@H]2[C@H](C[C@H](O)[C@@H]2/C=C/[C@H](O)CCCCC)O1 1775953716 OPALRBFNPHJEST-PWXMDJSNSA-N 322.489 4.344 0 50 DIAA COc1ccc(C=O)cc1COc1cc(C)c(Cl)c(C)c1 37141 BQOGYXQCGXWJNJ-UHFFFAOYSA-N 304.773 4.357 0 50 DIAA COc1cccc2c1N(C(C)=O)[C@@H]1C[C@@H](C)CC[C@@H]1C2(C)C 121041 XBYIWEVXNSASAT-DUVNUKRYSA-N 301.430 4.144 0 50 DIAA O=C(Cc1cccs1)Nc1cccc(C(=O)c2ccccc2)c1 235316 UJEXUDYAXAQIQX-UHFFFAOYSA-N 321.401 4.160 0 50 DIAA Cc1ccc([C@]2(C)CC2(Br)Br)cc1 281834 KEGKMUHUVWXWPZ-JTQLQIEISA-N 304.025 4.143 0 50 DIAA COc1ccc(C)cc1NC(=O)c1cccc(Br)c1 299647 QPRRIUGTGOHZRN-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA COc1cc(C=O)ccc1OCCCOc1ccc(Cl)cc1 2983834 IPTWKOODEQACJL-UHFFFAOYSA-N 320.772 4.009 0 50 DIAA CCCOc1c(F)c(F)c(/C=C/CN(CC)CC)c(F)c1F 4840495 GQIMZLAVMGOOMS-BQYQJAHWSA-N 319.342 4.387 0 50 DIAA C[C@@H](CCc1ccc(O)cc1)NCCc1cccc(Cl)c1 6667608 SKMLRJBUSBETJM-AWEZNQCLSA-N 303.833 4.199 0 50 DIAA COc1cccc([C@@H](C)NC(=O)c2oc3ccccc3c2C)c1 13328801 ZTISPYHITXMYJT-CYBMUJFWSA-N 309.365 4.241 0 50 DIAA COc1ccccc1-c1cc2nc(C)cc(NCCC(C)C)n2n1 15670926 LJGHLVIKDHDKCW-UHFFFAOYSA-N 324.428 4.171 0 50 DIAA Cc1nnc(-c2ccc(CCOc3ccc(Cl)cc3)cc2)o1 82096550 GNLJUXOKAAKHPL-UHFFFAOYSA-N 314.772 4.320 0 50 DIAA COc1ccccc1OCCCc1cccc(-c2nnc(C)o2)c1 91381647 BEGWLMOWLPOTHW-UHFFFAOYSA-N 324.380 4.065 0 50 DIAA CCOC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N1CCCCC1 96026454 SHQMZNHTHCSZOE-FQEVSTJZSA-N 323.436 4.444 0 50 DIAA COC(=O)N(C)c1ccc(NCC(C)(C)c2ccccc2)cc1 170591648 JLUVVCQBZDJPFP-UHFFFAOYSA-N 312.413 4.279 0 50 DIAA Cc1nccnc1[C@@H](C)Nc1ccc2c(c1)nc(C(C)(C)C)n2C 188430310 XWYQWNCXKXRFNG-CYBMUJFWSA-N 323.444 4.142 0 50 DIAA O=C(C[C@@H]1CCCc2ccccc21)N(Cc1ccncc1)C1CC1 264427765 BQPZQOZIFKOTFY-SFHVURJKSA-N 320.436 4.083 0 50 DIAA CCCSCc1nnc2sc(-c3ccc(C)c(C)c3)nn12 1772491366 GFAIKLNYCZBJFH-UHFFFAOYSA-N 318.471 4.113 0 50 DIAA CC(C)c1nc(-c2nccn2-c2ccc(OC(F)F)cc2)co1 1857690199 WGIPXGAPSNEUFC-UHFFFAOYSA-N 319.311 4.252 0 50 DIAA CCN(CC)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 129273 ZKOTTXYQOSKCKV-UHFFFAOYSA-N 302.805 4.439 0 50 DIAA COc1ccc(CCCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1C 304385 IDADHKJDWBLCBE-WMLDXEAASA-N 303.446 4.021 0 50 DIAA COc1ccccc1CC(=O)N(Cc1ccccc1)C(C)(C)C 462545 YGRDYWFBSYUWMW-UHFFFAOYSA-N 311.425 4.065 0 50 DIAA Cc1cc(C)cc(-n2c(S)nnc2-c2ccccc2Cl)c1 621451 MZDGOOAAZLANFM-UHFFFAOYSA-N 315.829 4.493 0 50 DIAA COc1ccc(OCCSc2nc3ccccc3s2)cc1 2125277 KMWXAWACGTYVEW-UHFFFAOYSA-N 317.435 4.476 0 50 DIAA NC(=O)[C@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccccc1 2173562 CQNVIGGYUXKNSD-NHCUHLMSSA-N 315.416 4.282 0 50 DIAA CC(C)(C)[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cc[nH]n1 12203467 MSJCBMHSNXXUPS-GOSISDBHSA-N 308.429 4.037 0 50 DIAA Cc1ccc([C@H](CC(=O)NC(C)(C)C)c2ccccc2)c(O)c1 16849223 WUVFNYBAWPWOOG-QGZVFWFLSA-N 311.425 4.137 0 50 DIAA CC(C)C(=O)Nc1ccccc1-c1nc(-c2cccs2)no1 22462955 OSYLEEDYPLROMX-UHFFFAOYSA-N 313.382 4.060 0 50 DIAA CCCCOc1ccc([C@@H]2C[C@H](NC(C)=O)C[C@H](CC)O2)cc1 65399052 QAUBIBGFJPDRSX-AOIWGVFYSA-N 319.445 4.000 0 50 DIAA CC(C)(O)CCc1ccc(CN2CCC[C@@H]2c2cccnc2)cc1 72418521 LETNWDXGUXUJTE-HXUWFJFHSA-N 324.468 4.122 0 50 DIAA CC(C)(C)[C@@H]1CCCN(C(=O)CCCc2ccccn2)CC1 116090535 DOALDWNJXUORCK-MRXNPFEDSA-N 302.462 4.079 0 50 DIAA Cc1c(CNc2nnc(CCC(C)C)o2)n(C)c2ccccc12 170618587 BXSDIWFRKSQBKD-UHFFFAOYSA-N 312.417 4.070 0 50 DIAA Cc1cc([C@H](C)NCc2ccc(Oc3cnccn3)cc2)c(C)o1 174414216 CKDIUHXHZXEZRL-AWEZNQCLSA-N 323.396 4.330 0 50 DIAA O=C(NCCC[C@@H]1CCCCO1)c1cccc(Cl)c1Cl 186683710 IYDIHQIDLGWXMS-NSHDSACASA-N 316.228 4.073 0 50 DIAA COC1(c2nc(C(C)(C)c3ccccc3)cs2)CCOCC1 280827761 SAEOYPIMBJPHQP-UHFFFAOYSA-N 317.454 4.121 0 50 DIAA O=C1CC[C@@H](c2nc([C@@H]3CCC(F)(F)C3)no2)c2ccccc21 289281715 TYTXMRXLMNQONM-ZWNOBZJWSA-N 318.323 4.081 0 50 DIAA COC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc1 322031108 HOVIHRWHVPUKBV-NUEKZKHPSA-N 315.413 4.018 0 50 DIAA CSCCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1 339899080 PKPLRKGEZJAIEM-UHFFFAOYSA-N 306.456 4.119 0 50 DIAA Cc1ccc2nc(O)c(-c3nccn3[C@@H]3C[C@@H]4CC[C@H]3C4)cc2c1 1857691877 ZOBUYZJTPCVSLJ-QWQRMKEZSA-N 319.408 4.473 0 50 DIAA O=c1c2ccccc2nc(-c2ccco2)n1-c1ccc(Cl)cc1 127391 RYTJBZYFBRQWDN-UHFFFAOYSA-N 322.751 4.299 0 50 DIAA Cc1noc(C)c1CSc1nnc2cc(C)c3ccccc3n12 137183 YVJPKVYAYACURC-UHFFFAOYSA-N 324.409 4.088 0 50 DIAA COc1cc(-c2nc3cc(Cl)ccc3o2)cc(OC)c1OC 187403 HMAKKHOTAQDFCH-UHFFFAOYSA-N 319.744 4.174 0 50 DIAA Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)o1 291993 CEOBYFAOCVAIMT-UHFFFAOYSA-N 321.332 4.206 0 50 DIAA Cc1c(OC(=O)C2CC2)ccc2c(-c3ccccc3)cc(=O)oc12 457628 GXDUBMHFPRNBLN-UHFFFAOYSA-N 320.344 4.084 0 50 DIAA CC(=O)c1cccc(NC(=O)CCSc2ccc(C)cc2)c1 555085 CLFFEETYKYDNMV-UHFFFAOYSA-N 313.422 4.319 0 50 DIAA Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 1773567 MGHUUGIGCSDFIZ-UHFFFAOYSA-N 303.789 4.446 0 50 DIAA CCCNC(=O)c1cc(-c2ccccc2OC)nc2ccccc12 2767271 BWQVRUIUKACXFT-UHFFFAOYSA-N 320.392 4.050 0 50 DIAA FC(F)(F)c1cccc(-c2noc(Cc3ccccc3)n2)c1 6704035 GNSGEZSHNQZSOA-UHFFFAOYSA-N 304.271 4.346 0 50 DIAA Cc1ccccc1-n1ncc([C@H](C)NC(=O)C2=CCCCC2)c1C 12706839 GTOAWMCEAQNSGX-HNNXBMFYSA-N 323.440 4.167 0 50 DIAA C[C@@]12CC3CC(CNC(=O)c4cccs4)(C1)C[C@](C)(C3)C2 16275619 XFWSQVBVNLMMDJ-DWLODGJJSA-N 303.471 4.475 0 50 DIAA COc1ccc(C[C@H](C)NCc2ccc(C(F)(F)F)cc2)cc1 23280303 MOTTZHIQRNFIGL-ZDUSSCGKSA-N 323.358 4.435 0 50 DIAA CC[C@H](NC(=O)CCn1c(C)cc2ccccc21)c1cccnc1 55072075 VWMMBRBGGAIRTJ-SFHVURJKSA-N 321.424 4.002 0 50 DIAA C[C@H](c1nccs1)n1ccnc1-c1cc(-c2ccccc2)no1 67820310 YBMQTWYXAWOBGC-GFCCVEGCSA-N 322.393 4.271 0 50 DIAA COc1ccc(/C=C/CN2CCC[C@@H]2c2c(C)noc2C)cc1 97522153 JTDNEMNMOIDGFP-MJICGBHWSA-N 312.413 4.150 0 50 DIAA C[C@@H](C(=O)Nc1cc(C2CC2)n(C)n1)c1ccc2ccccc2c1 290822606 GAKKSNQNIPCKTB-CYBMUJFWSA-N 319.408 4.193 0 50 DIAA COc1ccc2c(c1)C(=CC=C1Oc3ccccc3N1C)C=N2 1857525198 INQKQTBZJRQPPY-UHFFFAOYSA-N 304.349 4.165 0 50 DIAA Cc1ccc(OCC(=O)OCc2ccc(Cl)cc2)cc1C 150909 RHLNRFFWIUNMHQ-UHFFFAOYSA-N 304.773 4.079 0 50 DIAA Nc1c(C(=O)c2ccccc2)sc2nc3c(cc12)CCCCC3 289610 FFEJFZLYSMGADE-UHFFFAOYSA-N 322.433 4.378 0 50 DIAA O=C(Nc1ccccc1Cl)OCC(Cl)(Cl)Cl 1640244 IUUVYEYSBAEJSO-UHFFFAOYSA-N 302.972 4.259 0 50 DIAA CC(C)OC(=O)N[C@@H](c1ccccc1)C(Cl)(Cl)Cl 3138929 RVBRGHXSSVCIBI-JTQLQIEISA-N 310.608 4.233 0 50 DIAA Cc1c(OCc2ccccc2)ccc2c3c(c(=O)oc12)CCC3 3893158 YJLVAAQRRNEFCS-UHFFFAOYSA-N 306.361 4.169 0 50 DIAA Cc1ccc(-c2nc3n(n2)C(=O)C[C@H](c2ccccc2)S3)cc1 4263269 QIKXHHWPUCNEGT-OAHLLOKOSA-N 321.405 4.131 0 50 DIAA CN(Cc1nc(-c2cccc(Cl)c2)no1)C1CCCCC1 12748040 XQDJJXHKFBYSTM-UHFFFAOYSA-N 305.809 4.155 0 50 DIAA CCc1ccc(C(=O)Nc2ccccc2Br)s1 13325728 FFZMNHIFTGZYTH-UHFFFAOYSA-N 310.216 4.325 0 50 DIAA Cc1ccc(C(C)(C)C[C@@H](C)NCc2ccc3c(c2)OCO3)o1 22077573 NFIBEWIPQQQQIE-CYBMUJFWSA-N 315.413 4.163 0 50 DIAA CCc1onc(C)c1[C@@H]1CCCN1C(=O)Nc1cccc(F)c1 33087358 PICXSTXGTGCTNR-AWEZNQCLSA-N 317.364 4.054 0 50 DIAA O=C(O)c1ccc(F)c(-c2cccc(OC(F)(F)F)c2)c1 65354782 BRSDOXGZEIXWNW-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro Fc1ccc(-c2ccc(CN3CCCCC3)cn2)c2ncccc12 97394134 NGUBJKJVLVMZGF-UHFFFAOYSA-N 321.399 4.422 0 50 DIAA C[Si](C)(C)[C@]1(S(=O)(=O)c2ccccc2)CC2CCC1CC2 169828456 SVNOFLTYVAKKDO-VMBOVVBDSA-N 322.546 4.287 0 50 DIAA O=C(Nc1ccc2cc[nH]c2c1)N[C@@H]1CCCc2sccc21 194327345 DQAHNCULRBVWAO-CQSZACIVSA-N 311.410 4.429 0 50 DIAA CC(C)=CCC[C@@H](C)N[C@@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 244842383 UPVGLTARKYVTCB-VVBFYGJXSA-N 305.506 4.431 0 50 DIAA CC(C)Oc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 115716 LRWZQSBTGVJYHR-UHFFFAOYSA-N 307.349 4.387 0 50 DIAA Cc1cc(OCC(=O)Nc2ccc(F)cc2)ccc1C(C)C 137278 JYXAMXBZCGNADS-UHFFFAOYSA-N 301.361 4.275 0 50 DIAA Brc1ccc(-c2noc(-c3cccs3)n2)cc1 192361 ZRPAZLXMPZUEMQ-UHFFFAOYSA-N 307.172 4.228 0 50 DIAA in-vitro COc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 245712 DKSNSMZPYHVYKD-UHFFFAOYSA-N 303.361 4.199 0 50 DIAA Cc1cc(NC(=O)c2ccc(Br)cc2)c(C)cc1O 268518 CMUZXRNYZHMNLA-UHFFFAOYSA-N 320.186 4.024 0 50 DIAA CCOc1ccc(C(=O)Nc2cc(C)c(C)cc2O)cc1Cl 330842 BCZIGJRICXOUMH-UHFFFAOYSA-N 319.788 4.313 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)c1ccc(Br)o1 382543 CGULCIMLBKQMDL-UHFFFAOYSA-N 314.566 4.256 0 50 DIAA Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 442449 SBKVVGWHTLRCFR-CYBMUJFWSA-N 303.789 4.363 0 50 DIAA CC(C)Oc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 1075462 AIWQRRVYHNHKJF-MRXNPFEDSA-N 311.425 4.225 0 50 DIAA COc1ccc(OCCCC(=O)Nc2c(C)cccc2C)cc1 1778175 QXNGTZBNDNERPT-UHFFFAOYSA-N 313.397 4.110 0 50 DIAA CN(C)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2173793 OBXFGBQQVPCICJ-UHFFFAOYSA-N 323.318 4.415 0 50 DIAA CCCCc1ccc(NC(=O)CSc2ccc(N)cc2)cc1 2544804 UBVXGSIJWMJKLM-UHFFFAOYSA-N 314.454 4.342 0 50 DIAA C[C@H]1C[C@H](C)CN(CCOc2ccc(Cl)cc2Cl)C1 4906273 OJXUTEQKYARIAE-RYUDHWBXSA-N 302.245 4.350 0 50 DIAA CCc1oc2cc(O)ccc2c(=O)c1Oc1cc(C)cc(C)c1 5686718 WFOZHXIZZMCPFM-UHFFFAOYSA-N 310.349 4.470 0 50 DIAA CCOC(=O)[C@H]1CCCc2sc(-c3ccc(Cl)cc3)nc21 22996853 YHKOYVYBIBAIRQ-LBPRGKRZSA-N 321.829 4.447 0 50 DIAA Cc1cc(C)cc(NC(=O)N2CC(OCc3ccccc3C)C2)c1 96180366 VVFOAJFNANRDFK-UHFFFAOYSA-N 324.424 4.045 0 50 DIAA Fc1c(Br)ccc(Br)c1C(F)F 263623490 HXBJYFCPBTZCBC-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA CCCc1occ(-c2cccc(Br)c2)c1C(=O)O 725246796 XLFMOYUQCJHFIE-UHFFFAOYSA-N 309.159 4.360 0 50 DIAA CC(C)N1CCC(n2ccnc2-c2cccc3cnccc23)CC1 1857689123 GGQAJFGBPQSYTD-UHFFFAOYSA-N 320.440 4.144 0 50 DIAA COC1(C(F)(F)F)CC(C(=O)Nc2ccc(C(C)C)cc2)C1 1875353862 IXQIBLIYSBCVCW-UHFFFAOYSA-N 315.335 4.106 0 50 DIAA c1ccc(CCN(CC2[C@@H]3CCCCC[C@@H]23)[C@@H]2CCOC2)cc1 2325786560 XPUXSJFVJBNCTJ-VAMGGRTRSA-N 313.485 4.146 0 50 DIAA Cc1ccc(NC(=O)CCC(=O)Nc2ccc(C)cc2C)c(C)c1 357419 HEWWWSUXQBFVMX-UHFFFAOYSA-N 324.424 4.278 0 50 DIAA CCOC(=O)c1ccccc1Nc1cn(C(C)=O)c2ccccc12 448240 SYRQXXIWUCYMTK-UHFFFAOYSA-N 322.364 4.222 0 50 DIAA biogenic Cc1cccc(OCC(=O)Nc2ccc(N3CCCCC3)cc2)c1 559958 LCJNAMIKNACLSO-UHFFFAOYSA-N 324.424 4.003 0 50 DIAA COC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1N 2575795 JAEKOCDAFWCYBZ-UHFFFAOYSA-N 309.390 4.451 0 50 DIAA CCN(CC)CCCCCOc1ccccc1Br 2880493 JRKNIECZGDVLRZ-UHFFFAOYSA-N 314.267 4.340 0 50 DIAA Cc1oc2c(C)c(O)ccc2c(=O)c1-c1ccccc1Cl 6556308 HNLFTKVLUMIPMQ-UHFFFAOYSA-N 300.741 4.436 0 50 DIAA C[C@H](NC(=O)Nc1cccc(Cl)c1Cl)c1ccncc1 6699319 RMFOYDAZGFDELA-VIFPVBQESA-N 310.184 4.271 0 50 DIAA Cc1oc(-c2cccc(F)c2F)nc1CN1CCCC[C@H]1C 14960278 PUNNBVBZFONNFY-LLVKDONJSA-N 306.356 4.303 0 50 DIAA CCOc1ccc(NC(=O)N2CCC[C@H]2c2ccco2)cc1 15837801 OQHSSKXKAGZCPD-HNNXBMFYSA-N 300.358 4.047 0 50 DIAA FC(F)(F)c1cccnc1NCCc1c[nH]c2ccccc12 20366809 VTDAXWFZMVQHQD-UHFFFAOYSA-N 305.303 4.236 0 50 DIAA FC(F)(F)Oc1ccc(Br)c(Br)c1 81991118 TWWYCVQUIRYXRE-UHFFFAOYSA-N 319.902 4.110 0 50 DIAA in-vitro O=[N+]1C(c2ccccc2)=C(c2ccccc2)N(O)[C@@H]2CCCC[C@H]21 136389990 ORDFLFRJKXTMTM-QZTJIDSGSA-N 321.400 4.307 0 50 DIAA CC[C@@H](C)n1cc(C)c2c(C(=O)O)cc(Br)cc21 169015190 CHASPSXISNLSOM-SECBINFHSA-N 310.191 4.381 0 50 DIAA in-vitro O=C(c1scnc1C1CC1)N1CCCC[C@H]2CCCC[C@@H]21 253393719 BCQIEUJZBNKBJO-OCCSQVGLSA-N 304.459 4.205 0 50 DIAA Cc1cc(C(=O)N2CC[C@@H](C3CCCC3)C2)c(C)n1CC1CC1 1639524008 NODXKZXGWZFFHT-GOSISDBHSA-N 314.473 4.167 0 50 DIAA CC[C@@H](Nc1cc(C)nc(-c2ccccc2O)n1)c1ccncc1 1704355737 WXOJRHNOYAWPHM-MRXNPFEDSA-N 320.396 4.116 0 50 DIAA c1ccc(COc2cccc(-c3cnc4ccccc4n3)c2)nc1 1772806573 BJABCHKHUFXQSH-UHFFFAOYSA-N 313.360 4.271 0 50 DIAA Fc1cccc2ncc(-c3ccc(CN4CCCC4)cn3)cc12 1875240085 HTQUYEUTSGJGBQ-UHFFFAOYSA-N 307.372 4.032 0 50 DIAA C[C@H]1CC[C@@H](C2CCC2)CN1c1ncc(C(=O)OC(C)(C)C)o1 1875358457 WYIQEHSSNAYDTD-GXTWGEPZSA-N 320.433 4.035 0 50 DIAA Cc1cc(F)ccc1[C@H](C)n1cc(-c2cc(F)ccc2F)nn1 2325839680 BAKIOISCCYYVQT-NSHDSACASA-N 317.314 4.280 0 50 DIAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccccc1F 41377 AOJMWCGLKUYAFE-UFBFGSQYSA-N 302.176 4.355 0 50 DIAA Nc1c(-c2ccncc2)sc2nc(-c3cccnc3)ccc12 36359582 GVDJDFFJXAOATO-UHFFFAOYSA-N 304.378 4.003 0 50 DIAA CC[C@H](CO)N(C/C(C)=C/c1ccco1)Cc1ccsc1 55270251 BDPUIRRMUBEFDD-SCZPIIQISA-N 305.443 4.018 0 50 DIAA FC(F)(F)CCCN1CCO[C@@H](CCCc2ccccc2)C1 65370202 KABJRJLBWTZLFC-INIZCTEOSA-N 315.379 4.053 0 50 DIAA CCOC(=O)/C=C/c1cc(C(F)(F)F)ccc1Br 74937746 NNMQWHUPGNKHNG-ZZXKWVIFSA-N 323.108 4.044 0 50 DIAA in-vitro COC(=O)c1cc(-c2cccc(OC)c2)cc(C(F)(F)F)c1 97757052 DUNKLOAOMLKXME-UHFFFAOYSA-N 310.271 4.168 0 50 DIAA O=C1CCCC(=O)C1C1c2ccccc2Sc2ccccc21 100642544 YWONRJSNBITCTI-UHFFFAOYSA-N 308.402 4.221 0 50 DIAA Cc1cc2occ(CC(=O)Nc3nocc3C)c2cc1C(C)C 123333642 JQYYLCFDCKWRNO-UHFFFAOYSA-N 312.369 4.342 0 50 DIAA COc1ccc(Cc2nc(C3CC3)n(C3CCCCC3)n2)cc1 584886876 JJCHMPYFLUMKEE-UHFFFAOYSA-N 311.429 4.260 0 50 DIAA Cc1cccc([C@@H]2CCCN2C(=O)Nc2ccnn2C2CCC2)c1 934704969 NLVIEULMGBHCKO-KRWDZBQOSA-N 324.428 4.286 0 50 DIAA CC1([C@@]2(C)C[C@@H]2NC(=O)C2(c3ccccc3)CC(F)(F)C2)CC1 1875392405 SATOWYKKHBUDFP-YOEHRIQHSA-N 319.395 4.048 0 50 DIAA CNCCCCN[C@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840588 HIVXCSHMOAIXTO-CJNGLKHVSA-N 315.288 4.219 0 50 DIAA COc1ccc(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1 42012 SDANUTMYSINJJL-DGCLKSJQSA-N 314.212 4.225 0 50 DIAA COc1ccc(CNC(=S)Nc2cccc3ccccc23)cc1 302039 PNUQSQBNJDAKHJ-UHFFFAOYSA-N 322.433 4.335 0 50 DIAA CC(C)c1ccc([C@H](CC(=O)c2ccc(F)cc2)C(=O)O)cc1 405989 ZSGDEWVFOQDGRZ-KRWDZBQOSA-N 314.356 4.390 0 50 DIAA CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 513712 XJGTZYYJKFZFAL-UHFFFAOYSA-N 316.788 4.187 0 50 DIAA CC(=O)Nc1cc(NC(=O)Nc2cccc(Cl)c2)ccc1C 56324608 SBRVPMKGPULBQA-UHFFFAOYSA-N 317.776 4.251 0 50 DIAA CCOc1cccc(CN2CCC[C@H]2c2ccc(COC)o2)c1 137082314 WKCACTGZWZEHND-SFHVURJKSA-N 315.413 4.162 0 50 DIAA CC[C@H](C)c1ccccc1NC(=O)N(C)CCC1CCOCC1 299787294 SMBNRWQQAGTHRX-HNNXBMFYSA-N 318.461 4.481 0 50 DIAA CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(C)cc1 328597475 HRILPQAVOKQQTA-SFHVURJKSA-N 312.800 4.346 0 50 DIAA CO[C@H](C)c1cccc(-c2ccc(C(=O)NC(C)(C)C)o2)c1 426477638 WGAHHSZPBYZZKJ-GFCCVEGCSA-N 301.386 4.182 0 50 DIAA CCc1ccc(NC(=O)Nc2cnn(CC(C)C)c2CC)cc1 677486528 YNWFCVTYXDCRJK-UHFFFAOYSA-N 314.433 4.308 0 50 DIAA Cn1c([C@H]2CCCCN2C(=O)OC(C)(C)C)nc2ccccc21 731149545 OXLFYWMLYGNSAZ-OAHLLOKOSA-N 315.417 4.035 0 50 DIAA O=C(Nc1ccc2cc[nH]c2c1)c1ccsc1Br 1639640441 RSFTUAOXUBDGFV-UHFFFAOYSA-N 321.199 4.244 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)O 1848443626 KAYYIYDHRSEWHR-PXTTYALNSA-N 320.473 4.091 0 50 DIAA COc1ccc(OC)c(NC(=O)Cc2cccc3ccccc23)c1 38649 CQVAOVALNWYMEU-UHFFFAOYSA-N 321.376 4.038 0 50 DIAA COc1ccc(Cl)cc1NC(=O)CSC1CCCCC1 149420 NCCCSKOWWJLPGT-UHFFFAOYSA-N 313.850 4.353 0 50 DIAA COc1cc(NC(=S)Nc2ccc(C)cc2C)cc(OC)c1 313836 SKUIHHPHILVXPA-UHFFFAOYSA-N 316.426 4.130 0 50 DIAA C[C@@H](NC(=O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1 439342 KLUCQQOWTOTGCO-LLVKDONJSA-N 308.208 4.413 0 50 DIAA CCOc1ccccc1NC(=O)[C@@H](C)Sc1ccccc1 443917 IZZLAIMSWYNURX-CYBMUJFWSA-N 301.411 4.205 0 50 DIAA Cc1c(F)cccc1NC(=O)c1cccc(Br)c1 1426259 BXLRDDYLSKVRHZ-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA CC[C@@H](C(=O)Nc1cc(Cl)ccc1C(=O)O)c1ccccc1 2850634 VRZCIYJFUWKAOW-CYBMUJFWSA-N 317.772 4.171 0 50 DIAA Cc1cc(-c2cc(C(N)=O)c3cc(Cl)ccc3n2)c(C)s1 5048689 FGJRADZMYMGYFS-UHFFFAOYSA-N 316.813 4.332 0 50 DIAA CN1C[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2F)C1 5525650 LHJBCLDBYVWZGT-HZPDHXFCSA-N 317.791 4.007 0 50 DIAA COc1ccc(CN[C@@H](C)Cc2cccc(C(F)(F)F)c2)cc1 19609027 DKCKLAZNJBLYIJ-ZDUSSCGKSA-N 323.358 4.435 0 50 DIAA C[C@H]1[C@H]2CCCN2CCN1Cc1ccc(-c2ccccc2)cc1 19771289 SQSJKDBFOPDVHW-LAUBAEHRSA-N 306.453 4.022 0 50 DIAA Cc1cc(Cl)nc(NC(=O)Nc2ccc3ccccc3c2)n1 22016141 BUBYAAUYIRDAAY-UHFFFAOYSA-N 312.760 4.236 0 50 DIAA Cc1cccc([C@](C)(O)[C@H](c2ccccc2)c2ccccn2)c1 71767184 RXYOTUWUHOVUOS-RTWAWAEBSA-N 303.405 4.430 0 50 DIAA CC(=O)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1 137878408 NMXLBDUSUXYEKU-UHFFFAOYSA-N 313.360 4.290 0 50 DIAA Fc1cc2ncnc(NCc3ccc(F)c(Cl)c3)c2cc1F 170642815 LZKCNKCQIHKYNN-UHFFFAOYSA-N 323.705 4.313 0 50 DIAA CCC(C)(C)[C@H]1CCCN1C(=O)Cc1cnc2ccccc2c1 190261259 YGMNFGCPNSZEQD-GOSISDBHSA-N 310.441 4.205 0 50 DIAA CCc1ccc([C@@H]2CCCCN2c2nc([C@@H](C)OC)ns2)o1 367163878 FJTVEODKIUDWGG-YPMHNXCESA-N 321.446 4.133 0 50 DIAA CCO[C@@H](C)c1ccc(-c2ccc(N3CCOCC3)cc2)cc1 1506419195 WOJMTTOGHBVIHC-INIZCTEOSA-N 311.425 4.288 0 50 DIAA O=C(Nc1cccc2ccccc12)c1ccc(Br)o1 290614 VGONJXTWHVKZHB-UHFFFAOYSA-N 316.154 4.448 0 50 DIAA CCOC(=O)c1cc(CC)sc1NC(=O)c1ccccc1C 313881 KQDPBXZZJOJIOE-UHFFFAOYSA-N 317.410 4.048 0 50 DIAA Cc1ccc(S[C@H](C)C(=O)NCCC2=CCCCC2)cc1 555060 RBJRICLDMYBHAC-OAHLLOKOSA-N 303.471 4.482 0 50 DIAA COc1cc(C=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 615698 QMSZARZXACEGNM-UHFFFAOYSA-N 312.365 4.024 0 50 DIAA Cc1cc(C)c2c(CC(=O)N[C@@H](C)c3ccccc3)coc2c1 1105724 MDHILRXPEVWLJT-HNNXBMFYSA-N 307.393 4.470 0 50 DIAA Cc1ccc(COc2ccc3c4c(c(=O)oc3c2C)CCC4)cc1 3893159 RYCJEVGRWSBWFF-UHFFFAOYSA-N 320.388 4.478 0 50 DIAA CCCCOP(=O)(OCCCC)[C@@H](C)C(=O)N(CC)CC 4800484 YPIVLHHPGMQUQX-AWEZNQCLSA-N 321.398 4.070 0 50 DIAA CCOc1ccccc1-c1nnc(SCc2ccccc2)o1 4820895 AMBTUIJOXREWFV-UHFFFAOYSA-N 312.394 4.428 0 50 DIAA Cc1ccc(CCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 10338815 FRTYHUPABYCSHS-UHFFFAOYSA-N 321.464 4.409 0 50 DIAA CCOc1ccccc1NC(=O)[C@H](C)Oc1ccccc1Cl 13709628 QYASPLDGLACJIO-LBPRGKRZSA-N 319.788 4.145 0 50 DIAA Cc1nc(-c2cccnc2)sc1C(=O)N[C@@H](C)c1ccccc1 16649377 YLVPAFYHDTXEHY-LBPRGKRZSA-N 323.421 4.005 0 50 DIAA CC(C)(C)OC(=O)n1ccc(-c2ccc(Br)cc2)n1 40456654 ADHWVLXKXGZHBB-UHFFFAOYSA-N 323.190 4.096 0 50 DIAA in-vitro CC(C)(C)OC(=O)NCC(=O)c1ccc(-c2ccccc2)cc1 45068605 RQCPVAPNRCSCDG-UHFFFAOYSA-N 311.381 4.061 0 50 DIAA CC(=O)Nc1ccc(CN(Cc2ccco2)[C@@H](C)C(C)C)cc1 55393432 BYRCAGPYYGSQTB-HNNXBMFYSA-N 314.429 4.285 0 50 DIAA Cc1cccc(C)c1OC[C@H](C)n1ccnc1-c1cccnc1 71750712 FIJSRZXUOGUAQT-INIZCTEOSA-N 307.397 4.202 0 50 DIAA Cc1ccc(N(C)C(=O)c2cc(-c3ccco3)on2)cc1Cl 113191769 NUUOTVAHMFQCGH-UHFFFAOYSA-N 316.744 4.173 0 50 DIAA Cc1cc(C(=O)Nc2cccnc2-c2ccc(Cl)s2)on1 187128137 YVLNTSQZYVEZLD-UHFFFAOYSA-N 319.773 4.012 0 50 DIAA CC(C)C[C@H](C(=O)Nc1cccc2cccnc12)n1cccc1 253400324 DVVQJSQVGNNPGV-QGZVFWFLSA-N 307.397 4.262 0 50 DIAA C[C@@H](c1ncccn1)N1CCC(c2cccc(Cl)c2)CC1 930290954 QLALEGLQONDIDN-ZDUSSCGKSA-N 301.821 4.071 0 50 DIAA Cc1nccn1-c1ncccc1CN[C@@H](c1ccccc1)C(C)C 1615057300 RPEXBWPHOREDAW-LJQANCHMSA-N 320.440 4.063 0 50 DIAA O=C(NC1(Cc2cccc(F)c2)CCC1)N1CCc2ccccc21 1655047394 PIFXZRUEBBQRSO-UHFFFAOYSA-N 324.399 4.063 0 50 DIAA C[C@H]1CC[C@H](C2CCC2)CN1c1ncc(C(=O)OC(C)(C)C)o1 1875358458 WYIQEHSSNAYDTD-JSGCOSHPSA-N 320.433 4.035 0 50 DIAA C[C@H](c1ccccc1[C@@](O)(c1ccccc1)C(F)(F)F)N(C)C 132439 ZRPJPFSQGQDKDU-DYVFJYSZSA-N 323.358 4.107 0 50 DIAA C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 191495 BBUJTJQWBMKJFQ-LLVKDONJSA-N 321.298 4.163 0 50 DIAA Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCC2 282373 PDUWSCQCOXYEBD-UHFFFAOYSA-N 306.818 4.115 0 50 DIAA CN(Cc1ccccc1)C(=O)C(C)(C)Oc1ccc(Cl)cc1 465894 AFHHGVYAJOMCDQ-UHFFFAOYSA-N 317.816 4.156 0 50 DIAA CCCCN1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 2490396 PFQSSMKHKLCPPA-HXUWFJFHSA-N 309.453 4.187 0 50 DIAA CC(C)c1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 2522079 FQYBOFZHDOIWHK-UHFFFAOYSA-N 311.381 4.224 0 50 DIAA CCc1c(C(=O)Nc2sc(C)cc2C(=O)OC)csc1C 2749642 MKICUAUGEQFSFO-UHFFFAOYSA-N 323.439 4.028 0 50 DIAA CC(C)Cc1cc(C(=O)Nc2c(Cl)cccc2Cl)no1 3909081 XFNNQNIYFAMORX-UHFFFAOYSA-N 313.184 4.432 0 50 DIAA CCc1ccccc1NC(=O)c1sccc1Br 4542018 YVZGHXUGLAHPGP-UHFFFAOYSA-N 310.216 4.325 0 50 DIAA Fc1ccc(COc2ccccc2CNCc2ccccn2)cc1 8435774 LYRVMZZXQYYKDH-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA CCc1ccc2nc(NCc3cn4c(n3)SCC4)cc(C)c2c1 55393510 KPCUBDSJQNOGFG-UHFFFAOYSA-N 324.453 4.020 0 50 DIAA CCc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(F)c2)on1 64985152 GOQWGEHQZUSWTN-HNNXBMFYSA-N 317.364 4.054 0 50 DIAA O=C(Nc1cc(F)cc(Br)c1)OCc1ccccc1 97758545 NXBCAFSWVYPXHO-UHFFFAOYSA-N 324.149 4.337 0 50 DIAA O=C(NC12CCC(CC1)C2)N[C@H]1C[C@H](c2cccc(Cl)c2)C1 798115925 BRZFUXWHZNOHNI-WWPQDRGVSA-N 318.848 4.218 0 50 DIAA COc1ccc(-c2ccncc2)cc1-c1ccn2c(C)cnc2c1 2325776980 UXCWBUINSXEUHC-UHFFFAOYSA-N 315.376 4.380 0 50 DIAA C[C@@H]1C[C@@H](c2ccsc2)CN1C[C@@H]1CCOC2(CCC2)C1 2325801017 RGICBDFBIOAIHS-BFYDXBDKSA-N 305.487 4.275 0 50 DIAA C[C@H]1CCCN(C(=O)C2c3ccccc3Oc3ccccc32)C1 30236 ADROSYKFUXOYLH-AWEZNQCLSA-N 307.393 4.183 0 50 DIAA COc1cc(NC(=O)c2cc(C)cc(C)c2)c(OC)cc1Cl 505723 IEGOFWXGSLNJCU-UHFFFAOYSA-N 319.788 4.226 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)N1CCc2ccccc2C1 612102 PXVJNCXHBTZXIQ-UHFFFAOYSA-N 320.314 4.296 0 50 DIAA CC(C)(C)c1ccc(OCc2nc(-c3ccccn3)no2)cc1 1200084 APQRCUZVPGSLEN-UHFFFAOYSA-N 309.369 4.008 0 50 DIAA CCC[C@@H](C)NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2773734 HQPJVGJCWARKBZ-NXEZZACHSA-N 304.217 4.066 0 50 DIAA Cc1c(Cc2ccccc2)c(=O)oc2cc(O)c(Cl)cc12 4540355 YWGUEDFCMFTOSH-UHFFFAOYSA-N 300.741 4.051 0 50 DIAA O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1F 4542115 ZUJXBZUJJCYGEO-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA CC1CCC2(CC1)NC(=S)c1c(sc3c1CC[C@H](C)C3)N2 4546483 OXYJBAKNPJBJDZ-GCULGPDHSA-N 320.527 4.470 0 50 DIAA CCCCN[C@H](C(=O)O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2 4582994 HBEQFXVDBUJIRO-ZBKGVPMPSA-N 307.478 4.216 0 50 DIAA CCN(CC)CCCOc1ccc(C(=O)c2ccccc2)cc1 6311433 BJMJFWJNGCZRMO-UHFFFAOYSA-N 311.425 4.028 0 50 DIAA CCCCSc1nnc(-c2ccncc2)n1-c1ccccc1 16276108 YKMUQWSKBYCBEP-UHFFFAOYSA-N 310.426 4.222 0 50 DIAA Cc1ccc2oc(CN3CC[C@@](O)(c4ccccc4)C3)c(C)c2c1 19143749 HIKFSKHYDHCQNN-NRFANRHFSA-N 321.420 4.143 0 50 DIAA Cc1ccccc1[C@H]1CCCN1C(=O)Nc1ccc2c(c1)OCO2 36620408 VTRHHBJETVXCTC-MRXNPFEDSA-N 324.380 4.093 0 50 DIAA Fc1ccc(Cc2ccc(I)s2)cc1 39091454 PNRNSMBTRRXYBQ-UHFFFAOYSA-N 318.154 4.083 0 50 DIAA CCOC(=O)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 44125877 WROSQPLRMYAMJU-HNNXBMFYSA-N 303.789 4.210 0 50 DIAA Cc1ccccc1NC(=O)N1CCC[C@H]1c1cc(C(C)C)on1 64984697 NIHWATSKQRVPGT-INIZCTEOSA-N 313.401 4.475 0 50 DIAA O=C(C1CCC(F)(F)CC1)N1CC=C(c2ccc(F)cc2)CC1 126234030 DVIPJJZHHPIKOQ-UHFFFAOYSA-N 323.358 4.267 0 50 DIAA O=C(Nc1ccnn1-c1ccc(Cl)cc1)c1ccoc1Cl 192324172 HLJVUEAGCFORKQ-UHFFFAOYSA-N 322.151 4.024 0 50 DIAA CC(C)c1cnc(NC(=O)N(C)[C@H]2CCc3ccccc32)s1 192399186 WUJRBOLCHRABPF-AWEZNQCLSA-N 315.442 4.418 0 50 DIAA CO[C@H](C)c1cccc(NC(=O)N2CCC[C@@H]3CCC[C@H]32)c1 230122557 QWDFBTCKPFIVOJ-JKIFEVAISA-N 302.418 4.190 0 50 DIAA CSc1cccc(NC(=O)[C@@H](C)N2CC3(CCC3)C[C@@H]2C)c1 433256164 JWXOLYQHBHPJBK-UONOGXRCSA-N 318.486 4.000 0 50 DIAA Cc1ccc([C@H](C)NC(=O)c2c[nH]nc2-c2ccccc2F)cc1 445687910 AEKSEYCRFJGNAW-ZDUSSCGKSA-N 323.371 4.015 0 50 DIAA Cc1cccc(C)c1[C@@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 659337094 PBEQNFHYLHROGF-OALUTQOASA-N 322.452 4.057 0 50 DIAA CC[C@H](NC[C@@H](O)c1ccc(F)cc1)c1ccc(Cl)cc1 774399198 LMRJGSNXFSMWOG-DLBZAZTESA-N 307.796 4.253 0 50 DIAA O=C1C[C@H](c2ccc(-c3ccnc4ccc(Cl)cc34)cc2)CN1 1875247302 ZBIJKUZAKWEAOE-AWEZNQCLSA-N 322.795 4.159 0 50 DIAA CCOc1ccccc1NC(=O)c1cc(CC(C)C)oc1C 90245 WYTBYQZYJIGCBO-UHFFFAOYSA-N 301.386 4.438 0 50 DIAA Cc1ccc(NC(=O)COc2cccc(C)c2C)cc1Cl 122293 HMHABILRRHRTNI-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CCOc1ccccc1NC(=O)COc1c(C)ccc(C)c1C 144553 MDGOTQBAZOWYEO-UHFFFAOYSA-N 313.397 4.028 0 50 DIAA CCc1cccc(OCC(=O)Nc2c(CC)cccc2CC)c1 145566 CEJOHWVEQHGCER-UHFFFAOYSA-N 311.425 4.391 0 50 DIAA COc1ccc(-c2n[nH]c(C)c2Oc2ccc(F)cc2)c(O)c1 315646 RXUYUUBEPFMEIN-UHFFFAOYSA-N 314.316 4.031 0 50 DIAA Brc1ccc(Sc2nc3ccccc3[nH]2)cc1 321311 QYHFSGVWIZTNPA-UHFFFAOYSA-N 305.200 4.477 0 50 DIAA COc1cc(-c2cc(C)c(OC)c(OC)c2)cc(C)c1OC 400279 YGZCODNRGNSJQA-UHFFFAOYSA-N 302.370 4.005 0 50 DIAA COc1cccc(-c2nc(-c3cc(Cl)ccc3OC)no2)c1 6703619 QYPSJFQLGBTWMJ-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA CSc1nc(-c2ccccc2)cc(-n2cnc3ccccc32)n1 8845906 FDEUMAPREBYAEU-UHFFFAOYSA-N 318.405 4.204 0 50 DIAA Cc1cccc(CN2CCC(C(=O)Nc3ccccc3C)CC2)c1 16606791 HPZAORFEPNZIPO-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA Cc1c(Cn2cnc(-c3ccccc3)c2CC(C)(C)C)cnn1C 65369928 HBMPZCJSUGAPLI-UHFFFAOYSA-N 322.456 4.229 0 50 DIAA c1ccc2oc(-c3ccc([C@H]4NCCc5[nH]cnc54)cc3)cc2c1 67856562 SIKHYYOABULYDL-LJQANCHMSA-N 315.376 4.058 0 50 DIAA O=C(CCSc1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101864089 SOHFDAKBZJXOSS-SLEUVZQESA-N 309.862 4.127 0 50 DIAA CC(C)OCCCC(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1 374607978 WAQYTURDTKQWGW-UYAOXDASSA-N 315.457 4.120 0 50 DIAA Cc1c[nH]nc1CN[C@H]1CCC[C@H](c2ccc(Cl)cc2)C1 449730870 GMIHWJREXZRHFY-HOCLYGCPSA-N 303.837 4.188 0 50 DIAA C[C@H]1[C@@H](c2ccccc2)C[C@H]1N[C@H]1CCc2cc(O)ccc2C1 683723686 XJFRBXAURCMOPB-VUBIOCNBSA-N 307.437 4.031 0 50 DIAA COc1ccc2[nH]c(CN(Cc3cccnc3)C(C)C)c(C)c2c1 824757775 FWWIAUNJVSKDOU-UHFFFAOYSA-N 323.440 4.291 0 50 DIAA Fc1cc(Cl)ccc1-c1nnc(-c2ccc(Cl)cn2)o1 1258003697 GQVIZSWCSBAYIU-UHFFFAOYSA-N 310.115 4.245 0 50 DIAA O=C1C[C@@]2(c3ccccc3)[C@@]3(c4ccccc4)[C@H]1[C@]32c1ccccc1 1501042867 UZIMRYCZCODEOD-NVPYSNMXSA-N 322.407 4.417 0 50 DIAA CC(C)(C)c1ncc(CNCc2cccc(-c3ccco3)c2)[nH]1 2325817106 HBYDISDDIPLVCI-UHFFFAOYSA-N 309.413 4.257 0 50 DIAA C[C@@H](NC(=O)c1ccccc1C(=O)O)c1cccc2ccccc12 395554 ZEKKAEAOTSMLNW-CYBMUJFWSA-N 319.360 4.029 0 50 DIAA CCc1cccc(NC(=O)COc2ccc(Cl)cc2C)c1 476831 QTMSMNMZWNNGDU-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA Cc1ccc(CN2C(=O)S/C(=C\c3cccs3)C2=O)cc1 1134866 XMLBLKRACDKSEM-ZROIWOOFSA-N 315.419 4.293 0 50 DIAA COc1cc(C)c(CNCCc2c[nH]c3ccccc23)cc1C 2071161 STPAZIRTAUZVCR-UHFFFAOYSA-N 308.425 4.126 0 50 DIAA Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1 2567089 AQVFETGXIRKVAQ-UHFFFAOYSA-N 322.755 4.187 0 50 DIAA in-vivo Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)o1 2767294 UCRKWVCLALSIJR-UHFFFAOYSA-N 320.320 4.242 0 50 DIAA Cc1cc(C)c2c(CC(=O)N3CCc4ccccc4C3)coc2c1 2887809 FNBUCBVDQAXMHI-UHFFFAOYSA-N 319.404 4.177 0 50 DIAA O=C(COc1ccccc1)Nc1ccccc1Cc1ccccc1 6610933 YVRHHIFSDLMPSF-UHFFFAOYSA-N 317.388 4.295 0 50 DIAA Cc1ccc(NC(=O)N2C[C@H]3CCCN3c3ccccc32)c(C)c1 8602768 AIGCXDXMCWAFEO-MRXNPFEDSA-N 321.424 4.324 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@H]2c2cc(C)no2)c(Cl)c1 47326777 CRWJPKZICFFHAD-AWEZNQCLSA-N 319.792 4.314 0 50 DIAA OC1=Nc2c(cnn2C2CCCC2)[C@H](c2ccc(F)c(F)c2)C1 71280165 BYYIXWLGCXNERZ-LBPRGKRZSA-N 317.339 4.400 0 50 DIAA c1ccc([C@@H]2CN(C3CC3)CC3(CCN(CC4CC4)CC3)C2)cc1 95357937 ZBHBCFNRXNZTCU-FQEVSTJZSA-N 324.512 4.131 0 50 DIAA CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1(C)C 170616309 YQMIBTAFOBTNQP-GXFFZTMASA-N 312.335 4.277 0 50 DIAA C[C@H](NC[C@@H](c1ccccc1)C(F)(F)F)c1cccc(O)c1 194964363 NWSXSOKXDGHNKQ-LRDDRELGSA-N 309.331 4.389 0 50 DIAA Cc1nc(-c2ccccn2)sc1-c1ccnn1-c1ccccc1 221546253 WYYGAZMEXXXVSA-UHFFFAOYSA-N 318.405 4.366 0 50 DIAA Cc1nc(C(=O)N2[C@H](C)C[C@H](c3ccccc3)[C@H]2C)c(C)s1 230185000 IFDZAFZWQJJIGA-HSMVNMDESA-N 314.454 4.167 0 50 DIAA c1ccc(OCc2ccncc2)c(CN2C[C@H]3CCCCC[C@@H]32)c1 2325720183 CRPIBFYNMRXDKA-QUCCMNQESA-N 322.452 4.425 0 50 DIAA C[C@@H](N[C@H](CC(=O)O)c1ccccc1)C1CCC2(CC1)CC2 2325789889 UNQBLUJZEJIJTQ-RHSMWYFYSA-N 301.430 4.151 0 50 DIAA CC(C)(CNc1ncc(Oc2ccccc2)cn1)c1cccnc1 2325823200 JQZQVQXKTPJXPM-UHFFFAOYSA-N 320.396 4.054 0 50 DIAA Cc1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)cc1Cl 352757 WUEIAKFRNLDGMZ-ZWKOTPCHSA-N 319.832 4.372 0 50 DIAA Cc1cccc(NC(=O)c2ccccc2CCc2ccccc2)n1 1067110 QOIRVEUKWLSUJP-UHFFFAOYSA-N 316.404 4.428 0 50 DIAA Cc1cc(C)[n+](-c2ccc(-[n+]3c(C)cc(C)cc3C)cc2)c(C)c1 3107398 BGOOTUBWKVYZOT-UHFFFAOYSA-N 318.464 4.091 0 50 DIAA CC(C)CN(C)C(=O)c1cc(Cc2cccc3ccccc23)no1 12099586 QFJWEGLDEOLRHE-UHFFFAOYSA-N 322.408 4.147 0 50 DIAA C[C@H]1CN(c2nc(-c3ccc(Cl)cc3)cs2)C[C@@H](C)O1 12418088 RRNYPFPSDCWQAX-PHIMTYICSA-N 308.834 4.077 0 50 DIAA FC1(F)[C@](F)(Cl)[C@](F)(Cl)[C@](F)(Cl)[C@]1(F)Cl 63148480 SQOAFOCEKCANLU-GNSDDBTRSA-N 315.855 4.254 0 50 DIAA in-vitro CC(=O)c1cc(C(F)(F)F)cc(Cl)c1Br 263623914 LUCRNLLTSNWAQA-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA O=C(NCCSCc1ccccc1Cl)c1ccc(F)cc1 2994671 IEZAJTNXIDTTLE-UHFFFAOYSA-N 323.820 4.142 0 50 DIAA CCC(=O)Nc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 9230815 DQAAPZQOHONNRX-UHFFFAOYSA-N 317.776 4.333 0 50 DIAA CCc1ccc([C@H](C)NC(=S)Nc2cccc(OC)c2)cc1 13931011 PBPZYAJWZRYVCZ-ZDUSSCGKSA-N 314.454 4.305 0 50 DIAA CC[C@H](C)c1ccccc1OCCCN1C[C@H](C)O[C@@H](C)C1 16247672 LIMGGLWMINDYAX-ULQDDVLXSA-N 305.462 4.078 0 50 DIAA O=C(O)c1cncc(-c2cccc(OCc3ccccc3)c2)c1 16948094 ZGYYOXUXEQFTPJ-UHFFFAOYSA-N 305.333 4.026 0 50 DIAA in-vitro Cc1ccccc1CSc1nnc(Cc2cccs2)n1C 17053540 IHJOTVRFNFNNFS-UHFFFAOYSA-N 315.467 4.068 0 50 DIAA O=C(c1noc2c1CCCCC2)N1CCC[C@H]1C1CCCCC1 129011180 VNWSUTLDLPOELP-INIZCTEOSA-N 316.445 4.128 0 50 DIAA CC(C)Sc1ccc([C@@H](C)NC(=O)Cc2ccncc2)cc1 181980461 BILCUFYMFZMJCS-CQSZACIVSA-N 314.454 4.002 0 50 DIAA CC(=O)CC(C)(C)CC(=O)N1CCC[C@H](c2ccccc2)CC1 191818275 DBHAVQADUJFCSC-SFHVURJKSA-N 315.457 4.178 0 50 DIAA c1cncc([C@H]2OCC[C@@H]2NC2CCC3(CCCCC3)CC2)c1 348482539 MMJOFBPOMLFLRC-RBUKOAKNSA-N 314.473 4.394 0 50 DIAA Cc1cccc(F)c1C(=O)N[C@H](CC(C)(C)C)c1cccnc1 670455909 QXQBLJYZAFPBCG-MRXNPFEDSA-N 314.404 4.436 0 50 DIAA CC[C@@H](NC[C@@H](O)c1ccccc1F)c1cccc(Cl)c1 746050008 ZKUWBKFHSPXPEM-IAGOWNOFSA-N 307.796 4.253 0 50 DIAA Cc1ccc(CCN2CCC(CCCN3CCCC3)CC2)cc1 1644988585 BBTKTAXIDFZTIV-UHFFFAOYSA-N 314.517 4.126 0 50 DIAA O=C(O)c1ccc(CSc2nc3ccccc3s2)cc1 68323 XAZGUJUGDDLSEK-UHFFFAOYSA-N 301.392 4.287 0 50 DIAA CCCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 363583 BBNXOCYPRYPTPZ-UHFFFAOYSA-N 301.773 4.310 0 50 DIAA CCNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1 1396719 UDEFZUKPTZAQED-UHFFFAOYSA-N 313.348 4.387 0 50 DIAA O=C(COc1ccccc1)Nc1ccccc1-c1ccccc1 3363253 NWGVGWWMSAFCAV-UHFFFAOYSA-N 303.361 4.371 0 50 DIAA COc1cc(N[C@@H](C)CCc2ccccc2)cc(OC)c1OC 4981462 KXRGVXSOLQFKGF-AWEZNQCLSA-N 315.413 4.146 0 50 DIAA Cc1c(Br)n(C(=O)OC(C)(C)C)c2ccccc12 39004475 NVJYNNQGUPOOCB-UHFFFAOYSA-N 310.191 4.495 0 50 DIAA O=[N+]1C(c2ccccc2)=C(c2ccccc2)N(O)[C@H]2CCCC[C@H]21 137023411 ORDFLFRJKXTMTM-ZWKOTPCHSA-N 321.400 4.307 0 50 DIAA CSc1ccc(CNc2ncnc3cc(F)c(F)cc23)cc1 170642788 LJSXOMPCXMECDU-UHFFFAOYSA-N 317.364 4.242 0 50 DIAA CCC(CC)(C1=N[C@H](C(C)(C)C)CO1)C1=N[C@H](C(C)(C)C)CO1 210731362 JJNIMNQSGAJASD-KBPBESRZSA-N 322.493 4.480 0 50 DIAA Cc1ccccc1CN1CCN2CCC[C@H]2[C@H]1C1CCCCC1 240163525 JBNGYRVTKLXUGR-LEWJYISDSA-N 312.501 4.224 0 50 DIAA C[C@@]1(C(=O)Nc2ccc(O)cc2Cl)CCc2ccccc2C1 616940638 AQYNFWVMFXHZQI-GOSISDBHSA-N 315.800 4.179 0 50 DIAA Cc1cccc(-c2noc([C@@H]3CC(C)(C)Oc4ccccc43)n2)n1 643103536 JNBMSPPKSJIYNO-CQSZACIVSA-N 321.380 4.133 0 50 DIAA CC[C@@H](C)[C@H](NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1 888103796 ZMRZRSHVEVOXQG-DYVFJYSZSA-N 322.412 4.472 0 50 DIAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@H]2C[C@]2(C)C1 1772809721 DTHJDMKFOQDDQW-KZULUSFZSA-N 315.800 4.390 0 50 DIAA FC(F)(F)c1nc2ccccc2n1C[C@@H]1CC1(Cl)Cl 117511 RRRSFVVLCUGDBF-ZETCQYMHSA-N 309.118 4.249 0 50 DIAA O=C(Nc1ccccc1Cl)N1CCCC[C@H]1c1cccnc1 205581 PRZAHXMFXWAYGM-INIZCTEOSA-N 315.804 4.494 0 50 DIAA biogenic Cc1ccc([C@H]2C[C@@H](c3ccccc3C)n3ncnc3N2)cc1 222924 KIBNYUGLVAQCCK-MSOLQXFVSA-N 304.397 4.041 0 50 DIAA O=C1N[C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1 404149 QCWBJFYOEHCELV-LJQANCHMSA-N 315.372 4.411 0 50 DIAA Cc1cc(C)cc(NC(=S)NC(=O)c2ccccc2Cl)c1 455632 VCTXQJZNNGUXPD-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA COc1ccc(CC(=O)N[C@@H](c2ccccc2)C2CCCC2)cc1 615442 MVKYOLZBOLVKTI-NRFANRHFSA-N 323.436 4.285 0 50 DIAA COc1ccc(-c2cc(-c3ccc(C)cc3)nc(OC)n2)cc1 753231 KIANHBPJYXCFTB-UHFFFAOYSA-N 306.365 4.136 0 50 DIAA CC(C)C(=O)OC[C@@H]1CC2c3ccccc3C1c1ccccc12 1227735 ZPTIVGBWVHWTDX-JAGHRAMZSA-N 306.405 4.483 0 50 DIAA biogenic COC(=O)c1ccc(COc2c(Cl)cccc2Cl)cc1 2534373 NYFTZZVGLUCYAZ-UHFFFAOYSA-N 311.164 4.359 0 50 DIAA CCCCNCCCCOc1ccc(C)cc1Br 3002018 WNNDDCWFOYKBLR-UHFFFAOYSA-N 314.267 4.306 0 50 DIAA CC(C)(C)NCCCOc1ccc(Br)cc1Cl 3003138 NWEAMUAZDAECNF-UHFFFAOYSA-N 320.658 4.260 0 50 DIAA C[C@H]1CCC[C@H](C)N1C(=O)Nc1ccc(Br)cc1 6729714 JXZZYWYECGUIJJ-QWRGUYRKSA-N 311.223 4.244 0 50 DIAA CCOc1ccc([C@H](C)NC(=S)Nc2ccccc2)cc1 6934945 FQXCLAJSOOHZHC-ZDUSSCGKSA-N 300.427 4.133 0 50 DIAA CC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2Cl)c1 12379763 BBNKYXXZOABFOV-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA Clc1cccc(CN2CCN(C3CCCCCC3)CC2)c1 19788270 NBZGBIUSWCMCOA-UHFFFAOYSA-N 306.881 4.180 0 50 DIAA CC(C)n1c(CN(C)[C@H](C)c2ccccn2)nc2ccccc21 67834251 FFQHOZPQWAGITN-OAHLLOKOSA-N 308.429 4.205 0 50 DIAA Cc1ccc([C@H](C)CCN2CCC(c3ncncc3C)CC2)o1 97632151 MADSGMHXBMSFJI-CQSZACIVSA-N 313.445 4.060 0 50 DIAA O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=CCCCC[C@H]21 100056485 MUOAMSRGVNMLCR-RBSFLKMASA-N 320.230 4.380 0 50 DIAA O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=CCCCC[C@@H]21 100056486 MUOAMSRGVNMLCR-QLFBSQMISA-N 320.230 4.380 0 50 DIAA O=C(O)CCCN(Cc1ccccc1Cl)CC1C[C@H]2C[C@@H]2C1 1616036660 ZIETUMJTVMKCMD-HOTGVXAUSA-N 321.848 4.053 0 50 DIAA Cc1cc(C)c(NC(=O)c2ccc(Br)o2)c(C)c1 142111 XPQSTOYSQXHTIW-UHFFFAOYSA-N 308.175 4.220 0 50 DIAA CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(N)cc2C1=O 1018312 NRPIRIUWEKTNGQ-UHFFFAOYSA-N 322.408 4.316 0 50 DIAA O=C(Nc1ccccc1Sc1ccccc1)c1cccnc1 1054826 ZPZYSBYERFSKDH-UHFFFAOYSA-N 306.390 4.485 0 50 DIAA O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(F)cc1 1063294 IUFLPXNKQIGBRE-UHFFFAOYSA-N 318.779 4.332 0 50 DIAA Cc1cc(C)c2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1 1105733 GBQZKPOYMLRPMP-UHFFFAOYSA-N 314.772 4.279 0 50 DIAA COC(=O)c1sc(-c2ccc(-c3ccccc3)cc2)cc1N 2528658 JGPQOCFURASLCN-UHFFFAOYSA-N 309.390 4.451 0 50 DIAA CCOc1ccc2nc(SCCOc3ccccc3)[nH]c2c1 5884387 FKVQERXDIKIXMV-UHFFFAOYSA-N 314.410 4.133 0 50 DIAA CC(C)CC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1 9259182 QJUGYGIJIWMNFR-UHFFFAOYSA-N 302.418 4.190 0 50 DIAA CCc1cc(Br)ccc1NC(=O)c1ccc(C)o1 13325702 WYIWVRDYMPCXBX-UHFFFAOYSA-N 308.175 4.165 0 50 DIAA O=C(Nc1ccccc1Cl)c1cc(F)c(F)c(F)c1F 14373314 GVOXOXUANLYRDW-UHFFFAOYSA-N 303.642 4.149 0 50 DIAA CSc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2 100701148 IREZZXZJCULSRP-MRXNPFEDSA-N 320.421 4.056 0 50 DIAA COCc1ccc([C@@H]2CCCN2Cc2cccc(F)c2F)o1 131069369 NRZVBRNWZKTSJX-HNNXBMFYSA-N 307.340 4.041 0 50 DIAA O=c1[nH]c2c(s1)C1(CCCCC1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 170612575 VUMGPIOQOVMRQU-BJDJZHNGSA-N 307.484 4.159 0 50 DIAA CCCOc1ccccc1NCc1csc([C@H]2CCCO2)n1 179450264 PDAXCXXCKIQFTN-MRXNPFEDSA-N 318.442 4.396 0 50 DIAA CN(CC[C@H]1CCCCO1)Cc1ccccc1C(F)(F)F 215962699 GATBSFDTCAAUJR-CQSZACIVSA-N 301.352 4.096 0 50 DIAA C[C@H](Sc1ccc(F)cc1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 252444454 DXTGDKILHFWZCF-PYXYIPKBSA-N 321.461 4.247 0 50 DIAA Cc1ccc([C@H]2CCCN2C(=O)Nc2sc(C)nc2C)o1 268112662 AZOPNBHOJNVACQ-GFCCVEGCSA-N 305.403 4.030 0 50 DIAA CO[C@@H]1CCCN(Cc2ccc(N(C)c3ccccc3)cc2)C1 952978081 PCMJLYHXAQWSRL-HXUWFJFHSA-N 310.441 4.065 0 50 DIAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@@H]2C[C@@]2(C)C1 1772809722 DTHJDMKFOQDDQW-SGTLLEGYSA-N 315.800 4.390 0 50 DIAA CN(CCC1CCCC1)C(=O)Cc1ccc(-n2cccc2)cc1 1875340657 LWZGUWJDXHZLDP-UHFFFAOYSA-N 310.441 4.059 0 50 DIAA CC(C)(C)c1nc(=NCC2CCC3(CCCCC3)CC2)[nH]o1 1875357744 VFKHIVQXHYLZKY-UHFFFAOYSA-N 305.466 4.342 0 50 DIAA O=C(O)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1 63037 JWGOKCNYKDSPSK-UHFFFAOYSA-N 317.344 4.363 0 50 DIAA CCn1c([C@@H](O)c2cccc3ccccc23)nc2ccccc21 79143 DQIFGQGNTNUKJV-IBGZPJMESA-N 302.377 4.291 0 50 DIAA CCC(=O)Nc1ccc(OCc2nc3ccccc3s2)cc1 386509 XBPKXMIAFDUGNP-UHFFFAOYSA-N 312.394 4.224 0 50 DIAA COc1ccc(C)cc1NC(=O)COc1cccc2ccccc12 1199867 NNKXGYDAECIODQ-UHFFFAOYSA-N 321.376 4.174 0 50 DIAA COc1ccc(Cl)cc1C(=O)Nc1ccccc1SC 2851177 OZHQZOXAFGXECZ-UHFFFAOYSA-N 307.802 4.323 0 50 DIAA S=C(Nc1ccc(Cl)cc1)Nc1ccc2ncoc2c1 4050318 RRVGEJSWRVCMFT-UHFFFAOYSA-N 303.774 4.290 0 50 DIAA O=C(Nc1cccc2ccccc12)N1CCc2ccccc2C1 4543100 WUGGUAGEWUFWDV-UHFFFAOYSA-N 302.377 4.430 0 50 DIAA Clc1ccc(CNCc2ccc3c(c2)OCO3)c(Cl)c1 6702281 FCAQZYIWKJJMBT-UHFFFAOYSA-N 310.180 4.012 0 50 DIAA CC(=O)C(=N/Nc1ccccc1)/C(C)=N/[C@@H](C)c1ccccc1 12383820 HGYQILNPJXHBSR-ONRYGUQCSA-N 307.397 4.266 0 50 DIAA Fc1cccc(CC[C@@H]2CCCN(Cc3nccs3)C2)c1 14974416 NRQZBVRXGJOXMT-HNNXBMFYSA-N 304.434 4.127 0 50 DIAA c1ccc(-c2noc(CNc3ccccc3OCC3CC3)n2)cc1 157300679 RBISZPZIUFAQQB-UHFFFAOYSA-N 321.380 4.138 0 50 DIAA COCc1ccc([C@@H]2CCCN2C(=O)Nc2ccc(C)s2)o1 162083318 VZPUVECTLMUUHM-ZDUSSCGKSA-N 320.414 4.165 0 50 DIAA CN(C(=O)NC[C@H]1CCCO[C@@H]1C(C)(C)C)C1CCCCCC1 170631347 GGLIQAFVDOZMCE-WBVHZDCISA-N 324.509 4.192 0 50 DIAA CC(C)c1ccc2nc([C@H]3CCCC(F)(F)C3)[nH]c(=O)c2c1 225840149 ZMDLIAIWZGAKHM-LBPRGKRZSA-N 306.356 4.339 0 50 DIAA CCN(Cc1coc(C(C)C)n1)[C@H](C)c1cccc(OC)c1 240465928 GBMFJKVQEHXTPV-CQSZACIVSA-N 302.418 4.390 0 50 DIAA C[C@H](Nc1ncnc(N)c1Cl)c1ccc(Cl)c(Cl)c1 302796381 PVVLROQQVICMAH-LURJTMIESA-N 317.607 4.192 0 50 DIAA Cc1csc([C@@H]2CCN(Cc3cc4c(C)cccc4[nH]3)C2)n1 877813431 GCNZFXDQGUCHPJ-CQSZACIVSA-N 311.454 4.231 0 50 DIAA Cc1ncsc1-c1ccc(CNC(=O)OC(C)(C)C)cc1 1857777707 QVZWBGUVSPTOQF-UHFFFAOYSA-N 304.415 4.143 0 50 DIAA Cc1c2c(nc3ccccc13)CN([C@@H](C)[C@H]1C[C@H]3CC[C@H]1C3)C2=O 2325823914 IIRJXGMJIJAIIZ-QBYUYEEZSA-N 320.436 4.324 0 50 DIAA CC(C)Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 248890 VIIGONNUINYRHU-UHFFFAOYSA-N 323.845 4.339 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)[C@H](C)Cc2ccccc2)cc1 451241 VHEYCWSZIUGSIR-CVEARBPZSA-N 311.425 4.141 0 50 DIAA COc1ccc(CCNC(=O)/C=C/c2ccc(C(C)C)cc2)cc1 475513 TWSPVUNWRQKARO-MDWZMJQESA-N 323.436 4.191 0 50 DIAA NC(=O)[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 2490533 NNQHMVLBTNXREJ-HXUWFJFHSA-N 301.389 4.088 0 50 DIAA C[C@@H](NC(=S)Nc1ccc(OC(F)(F)F)cc1)C(C)(C)C 3121339 HTPBJOMKIMAFQA-SECBINFHSA-N 320.380 4.306 0 50 DIAA Oc1cccc([C@H]2CC(c3ccncc3)=NN2c2ccccc2)c1 4567014 KCGAOYONNBACJZ-HXUWFJFHSA-N 315.376 4.143 0 50 DIAA Cc1ccccc1NC(=O)/C=C1/c2ccccc2CC(C)(C)N1C 32609509 FRLKGFIHEPEJQR-UYRXBGFRSA-N 320.436 4.241 0 50 DIAA C[C@@H](c1cncs1)N(C)C(=O)CCCc1ccc(Cl)cc1 77387224 RQQMUYJFBKXCFE-LBPRGKRZSA-N 322.861 4.339 0 50 DIAA Cc1cc(N2CCC(c3nc4ccccc4s3)CC2)nnc1C 110100207 KKWUHFNOJRTSIP-UHFFFAOYSA-N 324.453 4.087 0 50 DIAA Cc1csc(SCc2ccc(O)c3nc(C)ccc23)n1 170612998 KTJJKHBDLUZTIT-UHFFFAOYSA-N 302.424 4.306 0 50 DIAA CC(C)c1ccoc1C(=O)Nc1c(F)cccc1N1CCCC1 408516295 SNYHHCRYQKNCHA-UHFFFAOYSA-N 316.376 4.395 0 50 DIAA O=C(NC[C@@H]1CCCO1)c1ccc(-c2ccc3occc3c2)cc1 426544391 NLEQVJKHDUZHLR-SFHVURJKSA-N 321.376 4.009 0 50 DIAA CC(C)N(C)C(=O)N1C[C@H](c2ccccc2)[C@H]2CCCC[C@H]21 471629003 RXUMPNHAPUCKHK-KZNAEPCWSA-N 300.446 4.105 0 50 DIAA CC(C)N(C(=O)c1occ2c1CCC2)[C@@H]1CCCc2cccnc21 606443441 BPLKINJSZJIGFW-QGZVFWFLSA-N 324.424 4.092 0 50 DIAA CSc1ccccc1-c1ncccc1C(=O)N1C[C@@H]2CC[C@H]1C2 1565530843 WNPDHOSMATXOBS-KGLIPLIRSA-N 324.449 4.095 0 50 DIAA C[C@H](NC(=O)Nc1ccc(Oc2cccnc2)cc1)C(C)(C)C 2325733089 VZVPGKLLAQAMNJ-ZDUSSCGKSA-N 313.401 4.430 0 50 DIAA Cc1ccc(O)c(NC(=O)CSCc2ccc(Cl)cc2)c1 450658 MOPQTZISXBUBDO-UHFFFAOYSA-N 321.829 4.226 0 50 DIAA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1 1066934 MKFNNFDTSVYVJV-CQSZACIVSA-N 314.454 4.180 0 50 DIAA O[C@H](Cc1nc2ccccc2o1)c1ccc(C(F)(F)F)cc1 1494980 MVUVWGGFMKZEHX-CYBMUJFWSA-N 307.271 4.123 0 50 DIAA Nc1c(-c2cccc(Cl)c2)cnn1-c1cccc(Cl)c1 2508435 ROMZLARUZRGGJA-UHFFFAOYSA-N 304.180 4.428 0 50 DIAA C[C@@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccncc1 6715735 RUTDMUHCELPWET-OAHLLOKOSA-N 318.376 4.365 0 50 DIAA O=C(Nc1cc(C(F)(F)F)ccc1F)c1ccccc1F 13325833 MWBYXGDXJPAXRW-UHFFFAOYSA-N 301.214 4.236 0 50 DIAA CC(C)C[C@H](O)C1CCN(Cc2cc(F)cc(Cl)c2)CC1 77406094 WFRUDVDDVMQLBI-KRWDZBQOSA-N 313.844 4.098 0 50 DIAA Cc1ccc(C)c2c(C)c(C(=O)N(C)Cc3cccc(O)c3)[nH]c12 92096478 FRSZEGRSDZVSOB-UHFFFAOYSA-N 322.408 4.071 0 50 DIAA FC(F)(F)c1nnc(N[C@@H]2CCc3ccc(Cl)cc32)s1 858835680 OAJYCNJZOZPDMW-SECBINFHSA-N 319.739 4.310 0 50 DIAA Fc1cccc2[nH]c(CN3CCC[C@@H]([C@H]4CCCCO4)C3)cc12 1875267679 BKTMQXHIDRXDTK-AUUYWEPGSA-N 316.420 4.088 0 50 DIAA CCOc1ccc(NCC(=O)Nc2ccc(Cl)cc2C)cc1 132506 MQHLVDMDFXGTRF-UHFFFAOYSA-N 318.804 4.098 0 50 DIAA Fc1ccc(COc2ccc(C(=S)N3CCCC3)cc2)cc1 306773 IADBWZPPJICSOF-UHFFFAOYSA-N 315.413 4.176 0 50 DIAA COc1ccc(CCCC(=O)Nc2cccc(Cl)c2)cc1 361024 XAJSZTMSONHVBE-UHFFFAOYSA-N 303.789 4.310 0 50 DIAA Cc1cccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 449609 KEDRGXROQGOSLQ-UHFFFAOYSA-N 309.287 4.031 0 50 DIAA Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C)c1 452101 QIARBBJFGLUITB-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA O[C@](CCN1CCCCC1)(c1ccccc1)C1CCCCC1 968274 HWHLPVGTWGOCJO-HXUWFJFHSA-N 301.474 4.331 0 50 DIAA biogenic,fda Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H](C)C(C)(C)C 1054098 FUMDZKCSLBCSNQ-NSHDSACASA-N 320.820 4.468 0 50 DIAA CC[C@H](Oc1ccccc1)c1nc(-c2cccc(OC)c2)no1 7781520 QNARMIBFCCFZJF-INIZCTEOSA-N 310.353 4.275 0 50 DIAA C[C@H](c1ccccc1)c1nnc(NC(=O)c2cccs2)s1 12383929 DRWSXJJIXQAVLL-SNVBAGLBSA-N 315.423 4.004 0 50 DIAA CCOC(=O)c1cc2ccc3c(Cl)c(Cl)c(C)nc3n2c1 45067907 KDBYOUSUTSGLDI-UHFFFAOYSA-N 323.179 4.279 0 50 DIAA O=C1CC2(CCCC2)CN1Cc1cc(F)cc(C(F)(F)F)c1 95530929 KZLWHLAVQTVGMA-UHFFFAOYSA-N 315.310 4.137 0 50 DIAA Cc1cnc(-c2ccc([C@H](C)N3CCCCC3)cc2)nc1N(C)C 97272475 RNSXERSKQJHDGR-INIZCTEOSA-N 324.472 4.065 0 50 DIAA O=C(Nc1cccc(NC2CCCC2)c1)c1ccc[nH]c1=S 109897726 BTZCKMQYSMHMAU-UHFFFAOYSA-N 313.426 4.351 0 50 DIAA c1ccc(-c2nc(COc3ccc([C@@H]4CCOC4)cc3)co2)cc1 190305638 YWBJYRSFCWWGFT-QGZVFWFLSA-N 321.376 4.425 0 50 DIAA Cc1cccc([C@@H]2CCCN2c2nnc(-c3ccccn3)s2)c1 225585280 TUSSADONPCWYMA-INIZCTEOSA-N 322.437 4.250 0 50 DIAA Cc1ccc(C)c(OCC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1 229664126 DHQDZALMWBUKOD-WRWLIDTKSA-N 315.457 4.013 0 50 DIAA O=C([C@@H]1CC[C@@H]1c1ccccc1)N1CCC[C@@]2(CC1)CC2(F)F 1875404568 MYSSJOYPXXRIPR-JFIYKMOQSA-N 319.395 4.218 0 50 DIAA C[C@]1(C2CCCCC2)CCN1C(=O)C1Cc2cscc2C1 1875405581 KAEJGCAAKBVQJN-GOSISDBHSA-N 303.471 4.034 0 50 DIAA C[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccc(Cl)cc2)C1 127436 XUAYVVKGMFDGJE-SECBINFHSA-N 320.845 4.361 0 50 DIAA Cc1ccc(C(=O)CSc2nnc(-c3ccccc3)o2)cc1 350629 MORCTICFDAPHPF-UHFFFAOYSA-N 310.378 4.020 0 50 DIAA Cc1cc(-n2cc(C=O)c(-c3ccccc3)n2)nc2ccccc12 451546 SCPDJFRFSTWGCE-UHFFFAOYSA-N 313.360 4.208 0 50 DIAA CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1 859351 PBXJQRIIHBYHGY-UHFFFAOYSA-N 317.772 4.077 0 50 DIAA CC[C@@H](NC(=O)c1ccccc1Br)c1ccccc1 1124413 DROHQLCMPSMWJO-OAHLLOKOSA-N 318.214 4.330 0 50 DIAA O=C(c1ccc(COc2cccc3ccccc23)o1)N1CCCC1 2752972 FQVGWZDARJHDME-UHFFFAOYSA-N 321.376 4.248 0 50 DIAA Cc1cc2ncn(C(=O)CCCOc3ccccc3)c2cc1C 4265367 DHVNBAVEJTXAHF-UHFFFAOYSA-N 308.381 4.153 0 50 DIAA COc1ccccc1-c1ccnc2c(-c3ccccc3)c(C)nn12 6719580 YNNBGLCSLVMUNI-UHFFFAOYSA-N 315.376 4.380 0 50 DIAA Cc1ccc(NC(=O)N[C@@H](C)CCc2ccccc2)cc1F 13320198 MWJQUJARDRLHGT-AWEZNQCLSA-N 300.377 4.277 0 50 DIAA OC[C@]1(Cc2cccc(Cl)c2)CCCN(C2CCCCC2)C1 14972275 FQIRDTIXHWALDZ-IBGZPJMESA-N 321.892 4.290 0 50 DIAA CCc1ncc(CN2CCCC[C@H]2CCc2ccccc2)cn1 72423656 RQWBMCOQEHIQOU-IBGZPJMESA-N 309.457 4.026 0 50 DIAA Cc1cccc2c1N(Cc1cnc(-c3cccnc3)s1)CC2 153389868 ONNAVQMSPDEIDJ-UHFFFAOYSA-N 307.422 4.076 0 50 DIAA Cc1nc(CN(C)Cc2ccc([C@H]3CCCCO3)s2)cs1 215650224 KEOLKWQEUAOEIK-OAHLLOKOSA-N 322.499 4.387 0 50 DIAA CC(C)c1ccc2nc([C@@H]3CCCC(F)(F)C3)[nH]c(=O)c2c1 225840124 ZMDLIAIWZGAKHM-GFCCVEGCSA-N 306.356 4.339 0 50 DIAA CCCC[C@H](CC)CCN[C@@H]1CCC[C@@H]([S@@](=O)CC)C1 229985142 FUCBSMQHBJPZGH-XLSPSMHOSA-N 301.540 4.262 0 50 DIAA CCCc1nc(C)c(-c2nc(-c3csc(C(C)C)n3)no2)o1 888101871 IMRUNSALWCKGQL-UHFFFAOYSA-N 318.402 4.232 0 50 DIAA O[C@H]1CCC[C@@H](n2ccnc2-c2cccc(C(F)(F)F)c2)C1 1857721641 ZEQOTNDTWFGLMU-KGLIPLIRSA-N 310.319 4.045 0 50 DIAA c1ccc(-n2ccnc2SCc2ccc3c[nH]nc3c2)cc1 2325855084 HFTGOMQUHMRDEK-UHFFFAOYSA-N 306.394 4.041 0 50 DIAA O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(O)cc1 54426 QSTBRYRYLZWOMN-UHFFFAOYSA-N 308.381 4.125 0 50 DIAA O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1 395588 FHESUNXRPBHDQM-UHFFFAOYSA-N 318.328 4.125 0 50 DIAA biogenic CC(=O)c1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1 450782 BDOHKDMNNOQOFO-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA CC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 451911 JZXCMDLJJVDTHX-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1 2347159 OECUWHDVQIITIS-UHFFFAOYSA-N 303.365 4.290 0 50 DIAA O=C(Nc1cccc(F)c1)N1CCC(Cc2ccccc2)CC1 5682462 FZZGYRYHHAWJEF-UHFFFAOYSA-N 312.388 4.312 0 50 DIAA c1ccc(N2CCN(Cc3ccc4ccccc4c3)CC2)cc1 55543232 JPLODFOBDGZCQW-UHFFFAOYSA-N 302.421 4.162 0 50 DIAA CC(C)(C)c1ccc(CN2CC[C@]3(CCCO3)CCC2=O)cc1 71707864 QVUKDAIKNPZVIC-FQEVSTJZSA-N 315.457 4.046 0 50 DIAA O=C(N[C@@H]1CCCc2occc21)C1(c2cccc(F)c2)CCC1 125164825 INBAKWYVLVYTLP-MRXNPFEDSA-N 313.372 4.034 0 50 DIAA CCc1cccc2c(C3CCN(C(=O)C4(C)CC4)CC3)c[nH]c12 130117901 IJVNWWGVUSJDCV-UHFFFAOYSA-N 310.441 4.236 0 50 DIAA FC(F)(F)C1CCC(CNc2nc(C3CC3)ns2)CC1 170654192 UNWRLTBTZHUPFC-UHFFFAOYSA-N 305.369 4.196 0 50 DIAA C[Si](C)(C)C[C@H](c1ccc(F)cc1)n1nnc2ccccc21 195813463 UWUDMHSUJDUWKZ-QGZVFWFLSA-N 313.452 4.498 0 50 DIAA C[C@@H](O)CN=c1cc(-c2ccccc2)oc2ccc(Cl)cc12 238882032 BVYUNABCYSKLSX-GFCCVEGCSA-N 313.784 4.035 0 50 DIAA C[C@H](N[C@H](C)[C@@H]1CCN(Cc2ccccc2)C1)c1ccccc1 309921973 RESUTTWFXRXMTK-WAOWUJCRSA-N 308.469 4.248 0 50 DIAA CO[C@H](C)c1cccc(-c2ccc(C(=O)N3CCCCC3)o2)c1 426490376 BRWQLCDJXBREKP-CQSZACIVSA-N 313.397 4.280 0 50 DIAA CO[C@H](C)c1ccc(-c2ccc(C(=O)NC3CC3)s2)cc1 426612499 DVMSEPRDLCNKCD-LLVKDONJSA-N 301.411 4.015 0 50 DIAA O=C(OCc1c(Cl)cncc1Cl)c1ccc(C2CC2)cn1 869431802 DJUWGHWCYAYZDB-UHFFFAOYSA-N 323.179 4.018 0 50 DIAA CC[C@H](c1cccnc1)N(C)Cc1cc(C)ccc1-n1cccn1 952978662 YXVGYOMEPFBXKR-LJQANCHMSA-N 320.440 4.159 0 50 DIAA Cc1cc(C)cc(NC(=O)Cn2c(C)c(C=O)c3ccccc32)c1 37784 BDOAGLLGUXDPOS-UHFFFAOYSA-N 320.392 4.018 0 50 DIAA COCn1c(Cc2cccc3ccccc23)nc2ccccc21 268068 RHFLZQMIPCHWBX-UHFFFAOYSA-N 302.377 4.384 0 50 DIAA Cc1cccc(NC(=S)NCCc2c[nH]c3ccccc23)c1C 307146 FOTOJLXDMONSGA-UHFFFAOYSA-N 323.465 4.314 0 50 DIAA O=S(=O)(Nc1ccccc1Cl)c1ccc2ccccc2c1 392386 HDUWQAHYVJUUDS-UHFFFAOYSA-N 317.797 4.294 0 50 DIAA COc1ccc(OC(=O)Nc2ccc(F)cc2F)c(Cl)c1 399291 SAOJNSUUWLVCDU-UHFFFAOYSA-N 313.687 4.238 0 50 DIAA Cc1cccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)c1 433167 WFXXBDZBDMLXBR-UHFFFAOYSA-N 316.404 4.446 0 50 DIAA CCOc1ccc(NC(=S)c2nc3ccccc3s2)cc1 458903 MYXYJEPIAOIYDI-UHFFFAOYSA-N 314.435 4.483 0 50 DIAA CC(=O)Nc1ccccc1NC(=O)c1c(Cl)cccc1Cl 467092 WOKLMIANRBZOBT-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA O=C(Nc1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1 3145245 ABRHLWPJYNIPHN-UHFFFAOYSA-N 316.360 4.191 0 50 DIAA O=C(NCc1cccc(Cl)c1)c1ccccc1Br 3432713 AHJPUGXRAFVSKL-UHFFFAOYSA-N 324.605 4.033 0 50 DIAA CCc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 15941003 DYDYNPIXDMAQME-UHFFFAOYSA-N 316.404 4.487 0 50 DIAA c1csc(-c2noc(CCCc3c[nH]c4ccccc34)n2)c1 32507748 KBYRJGZFIQUULU-UHFFFAOYSA-N 309.394 4.455 0 50 DIAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2c(F)cccc2F)on1 33270021 JIAHVZQSYBYOFW-AWEZNQCLSA-N 320.339 4.054 0 50 DIAA CC(C)(NCCc1cccc2ccccc12)[C@@H](O)c1ccccc1 39248423 RBIAWPWWQYCFBO-NRFANRHFSA-N 319.448 4.484 0 50 DIAA Fc1ccc(-c2cccc(N3CCC(NC4CC4)CC3)c2)cc1 55119001 OHBLIKMKZQILBT-UHFFFAOYSA-N 310.416 4.214 0 50 DIAA C[C@H](c1cccnc1)N(C)Cc1ccc(-c2ccccn2)cc1 65394944 IVZZYSVXVCHVEZ-MRXNPFEDSA-N 303.409 4.337 0 50 DIAA COc1ccc(Oc2cc(CNC(C3CC3)C3CC3)ccn2)cc1 163444540 QHBPJCUXIGLUGV-UHFFFAOYSA-N 324.424 4.161 0 50 DIAA CC(C)C[C@@H]1CN(Cc2[nH]c3ccccc3c2Cl)CCO1 215194082 NXQSXLUELZRWPQ-CYBMUJFWSA-N 306.837 4.068 0 50 DIAA COc1cccc(-c2ccc(C(=O)N3CCCCC3)cc2)c1F 426641316 DLAJASMCTBULFQ-UHFFFAOYSA-N 313.372 4.127 0 50 DIAA Cc1cnn(C2CCCC2)c1NC(=O)c1ccc(Cl)cc1 1529197827 XDULJAPKSBWKJD-UHFFFAOYSA-N 303.793 4.212 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cc(C)c(C)cc1C)C2 1704312287 IGCFPHJDTVBCOM-UYAOXDASSA-N 315.457 4.033 0 50 DIAA CCc1ccc([C@@H]2CCCCCN2Cc2ccn3ncnc3c2)o1 1775998566 YXUYOYYGIBTYHY-KRWDZBQOSA-N 324.428 4.002 0 50 DIAA O=C(Nc1ccccc1F)[C@]1(c2ccccc2)CC1(Cl)Cl 2188937 DQOWDQIAPWGAKS-OAHLLOKOSA-N 324.182 4.280 0 50 DIAA COc1ccc(CCC(=O)N[C@H](C)c2cc(C)ccc2C)cc1 2763613 FHQSGAOWSRGQMF-MRXNPFEDSA-N 311.425 4.122 0 50 DIAA CCCCSC[C@@H](COC(C)C)OC(=O)c1ccccc1 2978108 UXBNYTZFCQNNEL-MRXNPFEDSA-N 310.459 4.170 0 50 DIAA CCOC(=O)CCCCCCCCCCCC(=O)OCC 4791816 KYACNNYLFZGWTO-UHFFFAOYSA-N 300.439 4.404 0 50 DIAA CSc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2 6703783 CUXRUDTYZSZNMR-UHFFFAOYSA-N 301.455 4.107 0 50 DIAA Cc1ccc(NC(=O)NCCCCc2ccccc2)cc1F 13320155 WYELROXDKNNSSJ-UHFFFAOYSA-N 300.377 4.279 0 50 DIAA CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1 103285435 UATYSFRIVIHVKL-UHFFFAOYSA-N 306.356 4.145 0 50 DIAA in-vitro CO[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1ccccc1 120517072 PCDIBRSCKNWVPD-INIZCTEOSA-N 324.405 4.136 0 50 DIAA CC(C)[C@H]1CCc2ccccc2[C@@H]1NC(=O)CCc1cccnc1 170596157 ZCVQVUYLEJFLPJ-WIYYLYMNSA-N 322.452 4.090 0 50 DIAA Fc1cnc(-c2ncc(C(F)(F)F)cc2Cl)[nH]c1=S 261494876 PDUAMVNWTJTQIE-UHFFFAOYSA-N 309.675 4.012 0 50 DIAA CCCCOc1cc(F)ccc1-c1cncc(C(C)(C)O)c1 426662063 GUZMPDLFPPICGC-UHFFFAOYSA-N 303.377 4.294 0 50 DIAA Cc1ccc(F)c2[nH]c(C(=O)N3CC=C(c4ccccc4)C3)cc12 1295537295 XOPUJRFYZWZGIG-UHFFFAOYSA-N 320.367 4.155 0 50 DIAA O=C(CCNc1ccc(Br)cc1)c1cccs1 39211 MIXZWNKFQICKIW-UHFFFAOYSA-N 310.216 4.196 0 50 DIAA Cc1ccc([C@@H]2CC(=O)c3cnc(NC4CCCC4)nc3C2)cc1 534544 CJYHAKUMNBQDAQ-HNNXBMFYSA-N 321.424 4.052 0 50 DIAA FC(F)Sc1nnc(-c2ccccc2)n1-c1ccccc1 616311 FZVSONTXAQZTAE-UHFFFAOYSA-N 303.337 4.249 0 50 DIAA Nc1nc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)n1 1390539 MFJNBKWLTNOOAW-UHFFFAOYSA-N 317.179 4.095 0 50 DIAA Cc1ccc(C(C)C)c(OCc2ccc(C(=O)n3cccn3)o2)c1 2764384 PTGHJBJNTDSHEF-UHFFFAOYSA-N 324.380 4.175 0 50 DIAA CC12CC3(C)CC(C)(C1)CC(C(=O)NCc1cccnc1)(C2)C3 5073496 KUEWHLXDMPOFGQ-UHFFFAOYSA-N 312.457 4.085 0 50 DIAA CC(C)=CCN1CCC[C@@H](c2[nH]ncc2-c2cccc(F)c2)C1 12242616 PGKYSGBVTAFTMM-MRXNPFEDSA-N 313.420 4.361 0 50 DIAA Cc1ccc(C(C)C)c(OCCCCN2C[C@H](C)O[C@H](C)C2)c1 16247555 VCQXBKQYABSASJ-HDICACEKSA-N 319.489 4.387 0 50 DIAA COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccccc1Cl 20111831 ZMRIRHYLUWAYNE-KRWDZBQOSA-N 312.800 4.065 0 50 DIAA biogenic Cn1ncc2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20615106 GLRCHUVZYHXRMV-UHFFFAOYSA-N 317.383 4.374 0 50 DIAA O=C(c1ccc2ncsc2c1)N1CCCC[C@H]1c1ccccn1 72426361 KHUFVXLYEYQULC-INIZCTEOSA-N 323.421 4.059 0 50 DIAA CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1 85205440 PRXHANOJNVGVGC-UHFFFAOYSA-N 316.426 4.293 0 50 DIAA in-man Cc1ccc([C@H]2[C@H](C)CCCN2C(=O)Nc2ccncc2)cc1 121372275 BRDNABNHWFCSEI-CRAIPNDOSA-N 309.413 4.395 0 50 DIAA Cc1oc(-c2ccco2)nc1CN1CCCN(C)c2ccccc21 172548040 KAGWUDMEVLFBLU-UHFFFAOYSA-N 323.396 4.090 0 50 DIAA CCCCc1nc([C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)no1 299799445 GJVWPYIUYOSSHX-BBWFWOEESA-N 311.429 4.105 0 50 DIAA CCC(C)(C)NC(=O)N(C)Cc1ccccc1C(F)(F)F 426523296 AELGPSKXTNNWRF-UHFFFAOYSA-N 302.340 4.035 0 50 DIAA C=CC(=O)N[C@H](CC(F)(F)F)c1ccc(C(F)(F)F)cc1 1775999642 SHXGRDFARFLVPX-SNVBAGLBSA-N 311.225 4.001 0 50 DIAA c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1 94117 VZXANSUMSNOENL-UHFFFAOYSA-N 309.350 4.170 0 50 DIAA Cc1cc(C)c(C(=O)CSc2nc3ccccc3[nH]2)cc1C 303579 LGEDTOSOMJEOIA-UHFFFAOYSA-N 310.422 4.463 0 50 DIAA COc1ccc(O[C@H](C)c2nc(-c3cccc(C)c3)no2)cc1 514489 GQPXCRKNUMVBCR-CYBMUJFWSA-N 310.353 4.194 0 50 DIAA Cc1c(-c2ccccc2)ncn1C[C@H](c1ccco1)N1CCCC1 65431014 PKDJDDPHQVJOAA-GOSISDBHSA-N 321.424 4.289 0 50 DIAA c1ccc(-c2cc(CN3CCCCC[C@@H]3c3ccco3)on2)nc1 77471543 VPLBEPBHLLAHES-GOSISDBHSA-N 323.396 4.447 0 50 DIAA CCCc1nc(C(=O)N(C)[C@H](C)c2nc(C)sc2C)cs1 91756052 NNOFBTINZPNWBE-SECBINFHSA-N 323.487 4.002 0 50 DIAA CCN(Cc1ccccc1)C1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 100861775 NNLKXWVBXGCIBE-PCCBWWKXSA-N 324.512 4.185 0 50 DIAA Cc1ccccc1C1(NC(=O)c2c(C)c3ccccc3n2C)CC1 216077268 YBVPVXPXDJVQTI-UHFFFAOYSA-N 318.420 4.214 0 50 DIAA CCNc1ccc(Cl)cc1C(=O)N(C)Cc1cccc(C)c1 315589650 NZLJVXMRNITDDX-UHFFFAOYSA-N 316.832 4.352 0 50 DIAA O=C(Nc1ccc(C2CCC2)cc1)N[C@H]1[C@@H]2c3ccccc3C[C@H]21 489758658 HLRIVKQAEPRVPQ-VAMGGRTRSA-N 318.420 4.414 0 50 DIAA CC(=O)Nc1ccc2nc(CN[C@@H](C)C3=CCCCC3)ccc2c1 952982677 ZUBOPFPVGXSDDX-AWEZNQCLSA-N 323.440 4.172 0 50 DIAA Cc1ccc(O[C@@H](C)C(=O)O)c(-c2cccc(C(F)F)c2)c1 2325874404 LKVFUKPMZOGATC-NSHDSACASA-N 306.308 4.452 0 50 DIAA O=C1c2ccccc2CC[C@@H]1n1nc(-c2ccccc2)oc1=S 392171 CYSXRDZPZVMRAN-HNNXBMFYSA-N 322.389 4.243 0 50 DIAA Cc1cc(OCc2ccccc2)c2c3c(c(=O)oc2c1)CCC3 406900 JZYAVQVNTWJYBL-UHFFFAOYSA-N 306.361 4.169 0 50 DIAA Cc1cc(F)c(F)c(C(=O)N2[C@@H](C)CCC[C@@H]2C)c1Cl 444591 JDWMTXGINVSHEU-UWVGGRQHSA-N 301.764 4.330 0 50 DIAA Cc1nc2ccc(C(=O)N3c4ccccc4C[C@@H]3C)cc2s1 612892 PADCPDACRWANAJ-NSHDSACASA-N 308.406 4.196 0 50 DIAA CCCOc1ccc(C(=O)Nc2ccc(F)cc2)cc1OCC 2846960 YVAJAKAUWXOJSF-UHFFFAOYSA-N 317.360 4.266 0 50 DIAA CCCn1c(C(=O)c2ccc(OCC)cc2)nc2ccccc21 4561542 YRBYVHZIBUNXSA-UHFFFAOYSA-N 308.381 4.076 0 50 DIAA O=C(NCc1ccccn1)c1sc2cc(F)ccc2c1Cl 7847605 LCQZAIFYEXUVCM-UHFFFAOYSA-N 320.776 4.019 0 50 DIAA Cc1cc(F)c(F)c(C(=O)N2[C@@H](C)CCC[C@H]2C)c1Cl 18127652 JDWMTXGINVSHEU-AOOOYVTPSA-N 301.764 4.330 0 50 DIAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 101362973 AZQAIRJYCUWZPD-LASHMREHSA-N 300.442 4.302 0 50 DIAA Fc1ccccc1C1=CCN(Cc2nc3ccccc3o2)CC1 127600932 MGHOGJQWMWQYEY-UHFFFAOYSA-N 308.356 4.256 0 50 DIAA C[C@H](c1ccccc1)N(C)C(=O)CN1c2ccccc2CC[C@H]1C 242001090 VCWYOZXPXCWRTA-IAGOWNOFSA-N 322.452 4.047 0 50 DIAA CC(=O)N1N=C(c2ccc(F)cc2Cl)C[C@@H]1c1cccs1 253428401 PXJHVGFHVXTWPT-CQSZACIVSA-N 322.792 4.238 0 50 DIAA Cc1cccc(CN[C@H](c2cccnc2)c2ccc(C)c(C)c2)n1 952983046 ZNHPRUIDKLTLTQ-NRFANRHFSA-N 317.436 4.281 0 50 DIAA Cc1nc2cc(Oc3ccccc3C(=O)N(C)C)ccc2s1 1800414402 QWCRWPALTCVINX-UHFFFAOYSA-N 312.394 4.099 0 50 DIAA Cc1ccccc1-c1ncc(-c2nccn2[C@@H]2CC[C@@H](N)C2)s1 1857680472 JGGWDEZEACYZHN-ZIAGYGMSSA-N 324.453 4.034 0 50 DIAA OC1(c2ccc(-c3cc4c(cc3Cl)CCO4)cc2)CCC1 1875354692 LVJHPZLWERNCHL-UHFFFAOYSA-N 300.785 4.313 0 50 DIAA CC(C)C[N@]1C[C@H]1COc1ccc(Cl)cc1-c1cccnc1 1875382162 STKQMQQRZAAOTK-HRAATJIYSA-N 316.832 4.121 0 50 DIAA Cc1cc([C@H](C)NC[C@H](CO)Cc2ccccc2C)c(C)s1 2325742198 KIHKPAIPESGLAI-DOTOQJQBSA-N 317.498 4.175 0 50 DIAA CC[C@H](NC(=O)c1ncc(F)c2ccccc12)C1CCCC1 2325841793 GIQLZZGHGUERTO-INIZCTEOSA-N 300.377 4.073 0 50 DIAA C[C@@H]1CCCN(C(=O)C2c3ccccc3Oc3ccccc32)C1 30237 ADROSYKFUXOYLH-CQSZACIVSA-N 307.393 4.183 0 50 DIAA CCOc1ccc(N2C(=O)c3ccccc3N[C@]2(C)CC)cc1 87090 QSHHLIIVGYYBRG-IBGZPJMESA-N 310.397 4.284 0 50 DIAA CCc1cc(=O)oc2c(C)c(OCc3cccc(F)c3)ccc12 317249 YPJUTLXWANRVTC-UHFFFAOYSA-N 312.340 4.382 0 50 DIAA Cc1ccccc1NC(=O)CCCC(=O)Nc1ccccc1C 369797 MJNGZYOQJXXJOF-UHFFFAOYSA-N 310.397 4.051 0 50 DIAA Cc1ccc(-c2nc3sc4c(c3c(=O)o2)CCCCC4)cc1 451646 PHCUXIJAJXLQQZ-UHFFFAOYSA-N 311.406 4.494 0 50 DIAA O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(F)cc1 469907 VBCAXCFQQGIYOR-UHFFFAOYSA-N 300.116 4.090 0 50 DIAA C[C@@H](Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1 568540 HKGJEZIGDHFJFL-OAHLLOKOSA-N 318.424 4.403 0 50 DIAA Cc1cccc(-c2nnc(SCc3ccccc3C)n2C)c1 2224903 RPNPPUMFHCODOQ-UHFFFAOYSA-N 309.438 4.391 0 50 DIAA Cc1nc2ccc(NC(=O)NCCC3=CCCCC3)cc2nc1C 3003992 FOLJRYRUFVSRDV-UHFFFAOYSA-N 324.428 4.259 0 50 DIAA COc1ccc([C@@H](C)NC(=S)Nc2ccccc2C)cc1 6969125 UTQABEQKGYXSKE-CYBMUJFWSA-N 300.427 4.051 0 50 DIAA COc1ccc2nc(NC(=O)Nc3ccc(C)cc3)sc2c1 9090076 LIIXYVAFMDIQBG-UHFFFAOYSA-N 313.382 4.257 0 50 DIAA CCc1sc(NC(=O)c2ccncc2)nc1-c1ccccc1 16603025 NBEAOSWLMOLSLM-UHFFFAOYSA-N 309.394 4.020 0 50 DIAA CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Cl 19721605 SKBIFKCXMGRLLK-UHFFFAOYSA-N 303.667 4.084 0 50 DIAA Fc1cc(Br)c(Br)c(C(F)(F)F)c1 63360947 GTORMFGZNQYAHS-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA in-vitro c1ccc(-c2ccccc2-c2cn(Cc3cccnc3)nn2)cc1 91625910 IFEAUBLLHXZPFV-UHFFFAOYSA-N 312.376 4.055 0 50 DIAA CC(=O)Nc1ccc(CN2CCC[C@@H](c3ccccc3)C2)cc1 97660409 SGHKDPWAQBHIGK-LJQANCHMSA-N 308.425 4.025 0 50 DIAA c1cc2c(cc1OCc1csc([C@H]3CCCO3)n1)CCC2 152708598 WQCDRMNAARFZCD-MRXNPFEDSA-N 301.411 4.062 0 50 DIAA COc1ccc(-c2nc(NC(=O)[C@H](C)C3CC3)sc2C)cc1 178376467 OOSADYNWTUXZGD-SNVBAGLBSA-N 316.426 4.112 0 50 DIAA Cc1c(NC(=O)N2CC[C@H](c3ccccc3)C2)cccc1N(C)C 180147332 XZKWRQZJBAEPIT-KRWDZBQOSA-N 323.440 4.082 0 50 DIAA Cc1coc(-c2cccc(N[C@@H]3[C@@H]4CCO[C@H]4C34CCC4)c2)n1 253370942 YNAZOTTYJCTMPU-GVDBMIGSSA-N 310.397 4.020 0 50 DIAA Cc1ccsc1CN1CCC[C@H]1c1ccc(CN(C)C)cc1 1506412464 DQKLHVXOPXMSSY-SFHVURJKSA-N 314.498 4.455 0 50 DIAA Cc1ccc(-c2nnc3n2CCCC[C@@H]3C2CCOCC2)s1 1616038271 KPWBEMFEOWFNNW-CQSZACIVSA-N 317.458 4.009 0 50 DIAA Cc1cc(Br)ccc1NC(=O)CCc1ccccc1 245359 NAQFGTBZSUHLST-UHFFFAOYSA-N 318.214 4.329 0 50 DIAA Cc1cc(C)c(-c2no[n+]([O-])c2-c2c(C)cc(C)cc2C)c(C)c1 392549 WMWQAOKEYNLOLA-UHFFFAOYSA-N 322.408 4.493 0 50 DIAA CC(=O)c1ccc(NC(=O)c2ccc(OCC(C)C)cc2)cc1 447372 QYGWAKUJRJAPTN-UHFFFAOYSA-N 311.381 4.176 0 50 DIAA CCCC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1 620463 MFUVWXKOECUXRI-UHFFFAOYSA-N 322.408 4.018 0 50 DIAA CCN(CC)[C@H]1C(O)=Nc2ccc(C)cc2[C@H]1c1ccccc1 1294318 OEGOERCGICFUBB-RTBURBONSA-N 308.425 4.439 0 50 DIAA CC(C)(C)C(=O)C[C@H](C(=O)C(C)(C)C)n1cnc2ccccc21 2144024 DBYNYPWDWFPPBZ-OAHLLOKOSA-N 314.429 4.198 0 50 DIAA COC(=O)c1ccc(Nc2cc(C)nc3ccc(OC)cc23)cc1 6571336 RCVCPBNUJRCPDW-UHFFFAOYSA-N 322.364 4.082 0 50 DIAA biogenic COc1nccnc1-c1cccc(-c2ccn(C3CCCC3)n2)c1 20782396 KYFKLPYZZLLQGI-UHFFFAOYSA-N 320.396 4.131 0 50 DIAA CCCN(CC1CC1)c1cc(C)c2c(OC)ccc(OC)c2n1 23634662 KGMOKZTZLHFIAP-UHFFFAOYSA-N 314.429 4.187 0 50 DIAA CCCc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)no1 77490019 LZHOHVBUBKQKGK-KRWDZBQOSA-N 316.376 4.134 0 50 DIAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1 239352637 ACVRCDJPGAOOKO-VNHYZAJKSA-N 317.477 4.070 0 50 DIAA CCC(=O)O[C@]1(c2ccccc2)C[C@H](C(C)(C)C)CN(C)[C@H]1C 252430748 HXMYADUYVHAIOZ-RIFZZMRRSA-N 317.473 4.221 0 50 DIAA Cc1nc2c(OCc3noc(C4CCCCC4)n3)cccc2o1 276492082 VFRXIZIEWZGSKD-UHFFFAOYSA-N 313.357 4.146 0 50 DIAA Cc1ccc(C)c(NC(=O)c2ccc(C(F)(F)F)cc2O)c1 622272093 FSFYDNQWQUXXSA-UHFFFAOYSA-N 309.287 4.280 0 50 DIAA C[C@H](NC(=O)c1cc2cccc(Cl)c2n1C)C1=CCCCC1 820723383 PONDPSOZTYQHJA-LBPRGKRZSA-N 316.832 4.450 0 50 DIAA Cc1ccc(F)cc1CC(=O)Nc1cc(Cl)ccc1N(C)C 828043081 AFNIFHCQXNYETF-UHFFFAOYSA-N 320.795 4.035 0 50 DIAA CO[C@H](C)c1ccc(-c2ccccc2OCCn2ccnc2)cc1 1506401920 OTFMUJISVFINLT-MRXNPFEDSA-N 322.408 4.337 0 50 DIAA Cc1c(Cl)cccc1Oc1ccc(-c2n[nH]c(=N)s2)cc1 2050025170 XTPGFJOTDLTRNL-UHFFFAOYSA-N 317.801 4.372 0 50 DIAA COc1ccc2c(=O)c(Oc3ccccc3F)c(C)oc2c1 315175 MXBGQCZQECOVSF-UHFFFAOYSA-N 300.285 4.041 0 50 DIAA CC(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1 380479 ZRHGTCRPGNJQDO-UHFFFAOYSA-N 320.348 4.105 0 50 DIAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(OC)c(Cl)c1 471812 BYSMFNTYNZUOGE-HNNXBMFYSA-N 319.788 4.145 0 50 DIAA CC(=O)c1cccc(OCCOc2cccc3ccc(C)nc23)c1 4866014 XPCBUYWQOMNPFI-UHFFFAOYSA-N 321.376 4.204 0 50 DIAA Cc1nc2c(Cl)cccc2c(O)c1CN1CCCCCC1 8700853 BBTAQBRIONVENJ-UHFFFAOYSA-N 304.821 4.278 0 50 DIAA CC(C)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1 10365940 WCNABYUDUITRCB-UHFFFAOYSA-N 307.437 4.328 0 50 DIAA Cc1ccc(Cn2nc(C)c3c(C(F)F)cc(C)nc32)cc1 20603142 RXUOCFKABNDUAD-UHFFFAOYSA-N 301.340 4.342 0 50 DIAA c1ccc2[nH]c(C[C@@H]3CCCN(Cc4ccsc4)C3)nc2c1 72164132 QLGMAMFYLYOTSM-AWEZNQCLSA-N 311.454 4.079 0 50 DIAA COc1cccc(-c2ccccc2C(=O)N(C(C)C)C(C)C)n1 96132511 QANNNLXGIRAOQL-UHFFFAOYSA-N 312.413 4.016 0 50 DIAA C[C@H](NC[C@H](c1ccccc1)C(F)(F)F)c1cccc(O)c1 194964389 NWSXSOKXDGHNKQ-BLLLJJGKSA-N 309.331 4.389 0 50 DIAA Cc1ccccc1[C@H]1C[C@H](C)N(CC[C@@H](O)c2ccccc2)C1 241515599 OGKSXUYCCKUANP-HFSMHLIXSA-N 309.453 4.297 0 50 DIAA O=C1CC[C@@H](c2nc([C@H]3CCC(F)(F)C3)no2)c2ccccc21 289281713 TYTXMRXLMNQONM-GXFFZTMASA-N 318.323 4.081 0 50 DIAA Cn1ccc2c(NC(=O)CCCCCn3cccc3)cccc21 604418698 KNLJDGZZEWAKHX-UHFFFAOYSA-N 309.413 4.179 0 50 DIAA Cc1nc(-c2cccc(NCc3ccc4c[nH]nc4c3)c2)[nH]c1C 1875268835 FMFNOKMHQBVIKM-UHFFFAOYSA-N 317.396 4.182 0 50 DIAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(F)cc2)c1 44453 JOSNDQZUBKBJOH-UHFFFAOYSA-N 301.361 4.275 0 50 DIAA Cc1ccc(Cc2cnc(NC(=O)Cc3ccccc3)s2)cc1 130154 DINAJLGUKSYEKK-UHFFFAOYSA-N 322.433 4.224 0 50 DIAA C[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2Cl)C1 282374 KPYDOAQUHYTGFQ-VIFPVBQESA-N 320.845 4.361 0 50 DIAA Fc1ccccc1COc1ccc(C(=S)N2CCCC2)cc1 306713 JFQIUEJMDJFBSH-UHFFFAOYSA-N 315.413 4.176 0 50 DIAA Cc1ccccc1O[C@H](C)C(=O)Nc1cccc(Cl)c1C 365098 VQPSLUJOJGYAEF-CYBMUJFWSA-N 303.789 4.363 0 50 DIAA Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 579119 BGNRIKOZYVEXGG-UHFFFAOYSA-N 305.377 4.422 0 50 DIAA CN(C(=O)c1cc(Br)ccc1Cl)c1ccccc1 621145 CDGLCOYCGCJTMS-UHFFFAOYSA-N 324.605 4.379 0 50 DIAA CC(=O)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 1066028 AGNMGKPGAGWNMS-UHFFFAOYSA-N 305.333 4.017 0 50 DIAA COc1cccc(CNC2CCC(C(C)(C)C)CC2)c1OC 12381371 RDSZWLOTNXQIOE-UHFFFAOYSA-N 305.462 4.398 0 50 DIAA Cc1ccc(NC(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 16293092 XFTHAPQDWUFLCD-UHFFFAOYSA-N 307.397 4.149 0 50 DIAA CCOC(=O)Nc1cccc(-n2ccnc2-c2ccsc2)c1 77460113 IOEWSISHOQDTGZ-UHFFFAOYSA-N 313.382 4.169 0 50 DIAA O=C(Nc1cnc2[nH]ccc2c1)c1cccc(Cl)c1Cl 86032097 SIMLBFHHXAMGGM-UHFFFAOYSA-N 306.152 4.122 0 50 DIAA Cc1ccncc1NC(=O)Cc1csc2ccc(Cl)cc12 125816298 SGIJTPUYTPUJHJ-UHFFFAOYSA-N 316.813 4.439 0 50 DIAA CC[C@H]1C[C@@H](CC(=O)Nc2ncccc2-c2ccccc2)CCO1 253426240 MAXJUDFQHNHLQU-RDJZCZTQSA-N 324.424 4.282 0 50 DIAA Cc1ccc(F)cc1CNC(=O)c1oc2ccc(F)cc2c1C 334161545 BVMJYZZWTJGGHG-UHFFFAOYSA-N 315.319 4.258 0 50 DIAA C[C@@H](c1cccc(-c2cccc(F)c2C(=O)O)c1)N1CCCC1 534649432 VASRSXFBZLYARE-ZDUSSCGKSA-N 313.372 4.348 0 50 DIAA COC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1N 115323 GIOFCQOUWOEQFQ-UHFFFAOYSA-N 302.182 4.091 0 50 DIAA COc1ccc(OC)c(NC(=O)Nc2cc(Cl)ccc2C)c1 397536 ZEISRRIOTSIQCA-UHFFFAOYSA-N 320.776 4.310 0 50 DIAA Cc1ccc(OC(=O)COc2ccc(Cl)c(C)c2)c(C)c1 587214 ZZTJDSFOWMOZPW-UHFFFAOYSA-N 304.773 4.250 0 50 DIAA COc1cccc(/C=C/C(=O)Nc2ccc(F)cc2F)c1Cl 4542761 ILJTXUBADOSHTJ-VMPITWQZSA-N 323.726 4.279 0 50 DIAA C[C@@H](c1ccc(F)cc1)n1c(S)nnc1-c1cccs1 5997947 BONCYRDOUOIJMP-VIFPVBQESA-N 305.403 4.044 0 50 DIAA Cc1ccsc1CN1CCN(c2cccc(Cl)c2)CC1 19537188 MBXDNLYBGACORU-UHFFFAOYSA-N 306.862 4.032 0 50 DIAA Fc1cc(F)cc(CCN2CCCC[C@@H]2c2ccccn2)c1 20598094 GFGOBANQJINKTG-GOSISDBHSA-N 302.368 4.130 0 50 DIAA c1ccc2c(c1)sc1c([C@H]3NCCc4[nH]cnc43)cccc12 65385949 KKXLAWOBUOQBQR-MRXNPFEDSA-N 305.406 4.013 0 50 DIAA Clc1nccc2[nH]c(-c3ccccc3Br)nc12 95918570 UJQWYPBWFRNPDW-UHFFFAOYSA-N 308.566 4.041 0 50 DIAA CC(=O)c1sccc1OCc1nc2cc(Cl)ccc2n1C 170598580 MNNAGTULXAGORD-UHFFFAOYSA-N 320.801 4.070 0 50 DIAA O=C(Nc1cncc(Cl)c1)C1(c2cccc(Cl)c2)CC1 1439279281 HOCUCDSLYKAXCK-UHFFFAOYSA-N 307.180 4.059 0 50 DIAA CCOc1ccc(Cl)cc1-c1cc(C)c(C(=O)O)c(C)n1 2100547196 DJFGPRLNJUONNC-UHFFFAOYSA-N 305.761 4.116 0 50 DIAA CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CCC2)cc1 18527 GJGZQTGPOKPFES-UHFFFAOYSA-N 316.397 4.324 0 50 DIAA biogenic,in-vitro CC(C)c1ccccc1OCC(=O)Nc1ccc(Cl)cc1 133486 SLTOFSHXKLIJDV-UHFFFAOYSA-N 303.789 4.481 0 50 DIAA CCc1ccc(OC(=O)c2cccs2)c(Br)c1 358946 NEWKBCSTFKJVLN-UHFFFAOYSA-N 311.200 4.292 0 50 DIAA Cc1ccc(/C=C/C(=O)Nc2ccccc2Br)cc1 445473 QFCSTBWOGVPXMQ-ZHACJKMWSA-N 316.198 4.409 0 50 DIAA COc1cc2ccccc2cc1C(=O)Nc1ccc(C(C)=O)cc1 450933 ZRPKCRFHIRZSBI-UHFFFAOYSA-N 319.360 4.303 0 50 DIAA Nc1nc(SCc2ccccc2)nc2sc3c(c12)CCC3 495536 RCUCCTQGFYUSHG-UHFFFAOYSA-N 313.451 4.055 0 50 DIAA Cc1nc2ccc(C(=O)NCCC3=CCCCC3)cc2s1 613340 DFJGLHZHLUDFJY-UHFFFAOYSA-N 300.427 4.225 0 50 DIAA C[C@H](Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 859673 XJKNMKVSYAYKEN-ZDUSSCGKSA-N 324.405 4.216 0 50 DIAA Brc1ccc2c3c(ccc(Br)c13)CC2 2556996 UXSHNPXCELYWAW-UHFFFAOYSA-N 312.004 4.463 0 50 DIAA CCOc1cccc(OCCCCN(C)Cc2ccccc2)c1 2822034 IPLAILXHSYIYOC-UHFFFAOYSA-N 313.441 4.376 0 50 DIAA CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1 3879927 WQZNHFNALZZQHB-UHFFFAOYSA-N 307.393 4.483 0 50 DIAA COc1ccccc1O[C@H](C)C(=O)Nc1ccc(Cl)cc1C 8041065 NCXVMLOFAADLGL-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA Cc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)ccc1O 77407060 JDKREHVEOGRYBM-KRWDZBQOSA-N 313.372 4.207 0 50 DIAA CC(C)C[C@H]1CCCCCN1C(=O)c1cnn(C(C)(C)C)c1 154985993 SJYOXSNWHANXAV-MRXNPFEDSA-N 305.466 4.069 0 50 DIAA c1cc(N2CCCCC2)ncc1CNC(C1CCC1)C1CCC1 225790415 YELSHEXUMFQFKV-UHFFFAOYSA-N 313.489 4.130 0 50 DIAA CCC(CC)n1nccc1NC(=O)c1cc(-c2ccccc2)no1 1529190867 OESOYFVFJUCHQM-UHFFFAOYSA-N 324.384 4.152 0 50 DIAA OC1([C@@H]2CCCN2Cc2ccc(C3CCCCC3)s2)CC1 1775982718 DETKCADMPXEHPQ-KRWDZBQOSA-N 305.487 4.285 0 50 DIAA Cc1cc(=O)oc2cc(OCc3c(F)cccc3Cl)ccc12 140345 SBUANIAUGARJCP-UHFFFAOYSA-N 318.731 4.473 0 50 DIAA Cc1ccc(-c2noc(-c3ccc(Br)cc3)n2)cc1 341475 LGPMIWWQBKBBMK-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA Cc1ccc(C)c(NC(=O)COc2ccc3ccccc3c2)c1 441159 WKQYPZJZDPNFPA-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA CCCCOC(=O)NC(=O)Nc1ccc(Cl)c(Cl)c1 2141082 CCVGMZIWPJGOIG-UHFFFAOYSA-N 305.161 4.052 0 50 DIAA Cc1sc2ncn3nc([C@H]4C[C@H]4c4ccccc4)nc3c2c1C 2808687 BXGFPNXNEPLFSP-KBPBESRZSA-N 320.421 4.227 0 50 DIAA COc1cc(C)ccc1OCCCCOc1ccc(F)cc1 2994802 MYIWMNBPWYPVLK-UHFFFAOYSA-N 304.361 4.381 0 50 DIAA Clc1cccc([C@H](c2ccc3nc[nH]c3c2)n2ccnc2)c1 5425356 UGFHIPBXIWJXNA-QGZVFWFLSA-N 308.772 4.051 0 50 DIAA investigational Cc1cccc(-n2c(S)nnc2-c2csc(C)c2C)c1 6533951 WPOAXLWDWBLGLH-UHFFFAOYSA-N 301.440 4.210 0 50 DIAA C[C@@H](c1ccc(-c2cnc(Cl)cn2)cc1)N1CCCCC1 65489603 CADJLMVFELUGRD-ZDUSSCGKSA-N 301.821 4.344 0 50 DIAA FC(F)(F)c1ccc(CN2CCC(c3ccncc3)CC2)cc1 191631038 YSOQYMRWIXCOBL-UHFFFAOYSA-N 320.358 4.480 0 50 DIAA C[C@H]1C[C@H](N[C@H](C)c2ccccc2OC(F)(F)F)C[C@@H](C)O1 241170969 KDEZORRRYXAKHW-YVECIDJPSA-N 317.351 4.192 0 50 DIAA C[C@H](O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253611229 AGHPIIDSYAFAJL-YGLQKLEBSA-N 316.485 4.227 0 50 DIAA O=Cc1c[nH]c2ccc(C(=O)N(CC3CC3)c3ccccc3)cc12 1465642825 SKUQBHFHCXCKSE-UHFFFAOYSA-N 318.376 4.037 0 50 DIAA C[C@@H]1CCCN1Cc1ccc(-c2ccc3cccnc3n2)cc1 2325776886 KQSYRYDJNGLOCE-OAHLLOKOSA-N 303.409 4.281 0 50 DIAA Cc1ccccc1C[C@@H](CO)CN[C@@H](C)c1cccc(C)c1C 2325842227 RSPDTACWDCUYQY-RBUKOAKNSA-N 311.469 4.114 0 50 DIAA c1ccc(OCc2nc3ccccc3n2Cc2ccccn2)cc1 527989 NCQPLFCHJQGQQA-UHFFFAOYSA-N 315.376 4.059 0 50 DIAA CC[C@@]12CCC3=C(Cc4cc(OC)ccc43)C1=CC[C@H]2OC(C)=O 1068132 SHZBITUMQGFCLM-NHCUHLMSSA-N 324.420 4.457 0 50 DIAA Cc1cccc(C(=O)C[C@H](C(=O)O)c2ccc(Cl)cc2)c1 1397637 PNDWBSYOPKLAGA-HNNXBMFYSA-N 302.757 4.090 0 50 DIAA CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 4841466 QYWVLDHOOWQHJU-UHFFFAOYSA-N 315.760 4.138 0 50 DIAA CC1(C)[C@H]2CC[C@]1(C)c1nc3ccccc3c(N3CCOCC3)c12 5305047 RRCATOLXLWQNMY-YCRPNKLZSA-N 322.452 4.246 0 50 DIAA CCCCCC(=O)Nc1nc(-c2cc(C)ccc2O)cs1 5417852 DXXZQZFDFGZAFR-UHFFFAOYSA-N 304.415 4.343 0 50 DIAA Oc1ccc(-c2nnc(CC34CC5CC(CC(C5)C3)C4)o2)cc1 6926600 RXVBVRULQVJOMI-UHFFFAOYSA-N 310.397 4.201 0 50 DIAA C[C@H]1C[C@@H](C)CN(C(=O)c2cccc3c2-c2ccccc2C3=O)C1 12378345 XCBFQMOXSCFTNJ-OKILXGFUSA-N 319.404 4.016 0 50 DIAA biogenic CC(=O)N(C)c1ccc(NC(=O)c2cccc3ccccc23)cc1 12379319 RYUQUCHPUWBVCK-UHFFFAOYSA-N 318.376 4.075 0 50 DIAA C/C(=C\c1ccccc1)CN(CCN(C)C)Cc1ccccc1 22586714 UEQXQPNZXVXZOW-KNTRCKAVSA-N 308.469 4.154 0 50 DIAA CC(C)(NC(=O)NCc1ccccc1Cl)c1ccccc1 43061646 VYNOULHXXDFBLU-UHFFFAOYSA-N 302.805 4.075 0 50 DIAA in-vitro CCOC(=O)[C@H](c1ccc(Cl)cc1Cl)N1CCCCC1 96026363 PHHFRLQOOMKCHB-AWEZNQCLSA-N 316.228 4.084 0 50 DIAA Cc1ccc(S(=O)(=O)[C@@H](C)c2ncc(C(C)(C)C)o2)c(C)c1 177506809 XRSJLIRTQWRYDW-ZDUSSCGKSA-N 321.442 4.124 0 50 DIAA O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ocnc1C1CC1 288347161 IOTMPIHNGRCTAJ-UHFFFAOYSA-N 316.788 4.015 0 50 DIAA O=C(Cc1csc(C2CC2)n1)Nc1ccc2ccccc2c1 1351795908 SAHKQTLDMJZKDN-UHFFFAOYSA-N 308.406 4.355 0 50 DIAA CCc1ccc2nc(N3CCC[C@]4(CCC[C@H]4O)C3)cc(C)c2c1 1704336399 HBPFSFWCXSWIDB-TZIWHRDSSA-N 324.468 4.237 0 50 DIAA Oc1cccnc1N[C@@H](c1ccccc1)c1c[nH]c2ccccc12 1775971576 VQJIMNAKDWFMEM-IBGZPJMESA-N 315.376 4.470 0 50 DIAA Fc1cc(CNc2ccccc2Cl)ccc1-n1ccnc1 2325721032 MNMSSMANXMNDDE-UHFFFAOYSA-N 301.752 4.277 0 50 DIAA O=C(CCC1CCCC1)N1CCc2cc(Br)ccc21 269285 ZVPRPDXLWFWRCA-UHFFFAOYSA-N 322.246 4.309 0 50 DIAA COc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1 381957 COEWQBRICAYYHY-UHFFFAOYSA-N 307.802 4.323 0 50 DIAA Cc1ccc(-c2cn3c([n+]2-c2ccccc2)SCCC3)cc1 392224 JXYCTYXVTDDSAN-UHFFFAOYSA-N 307.442 4.236 0 50 DIAA CCCc1ccc(-c2nc(Cc3ccccc3OC)no2)cc1 442956 QFPWCOWDSDRCAS-UHFFFAOYSA-N 308.381 4.289 0 50 DIAA CCCOc1ccc(C(=O)CCNc2cccc(F)c2)cc1 2874823 NNLOAHPWDOSASV-UHFFFAOYSA-N 301.361 4.299 0 50 DIAA CCCC[C@@H]1C=CCN1C(=O)c1csc(-c2cccs2)n1 91694197 AVZLNSNDKIEATQ-GFCCVEGCSA-N 318.467 4.442 0 50 DIAA CC(C)c1nc(CN2CCC[C@@H]2c2nc3ccccc3n2C)co1 97675449 BHLJFBDCZBXWFY-QGZVFWFLSA-N 324.428 4.022 0 50 DIAA O=C(CC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 170600501 DVRDCLXZEPBTSM-UHFFFAOYSA-N 312.409 4.247 0 50 DIAA CCN(C(=O)C(F)(F)c1ncccc1C)c1ccc(C)cc1C 195341785 NVATVZMGXAOLQG-UHFFFAOYSA-N 318.367 4.152 0 50 DIAA CC(C)NC1CCN(CC2CCC(c3ccccc3)CC2)CC1 225450728 XXPMOMPRNVOPLO-UHFFFAOYSA-N 314.517 4.423 0 50 DIAA C=Cn1cc(CNc2ccc(-c3cnc(C4CC4)o3)cc2)cn1 408514794 YPSOSUYMCFSWBM-UHFFFAOYSA-N 306.369 4.128 0 50 DIAA O=C(c1ccc(-c2ccccc2O)cc1)N1CCC2(CCCC2)C1 426701410 KYOHSMPRZVYPIU-UHFFFAOYSA-N 321.420 4.466 0 50 DIAA O=C(Nc1cccc(CN2CCCC2)c1)[C@@H]1C[C@H]1c1ccccc1 828111408 QNBLGPUQUVUZNA-VQTJNVASSA-N 320.436 4.025 0 50 DIAA O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1 359629 SEJGOQNGCPANPV-UHFFFAOYSA-N 324.380 4.106 0 50 DIAA CC(C)Oc1ccc(C(=O)Nc2cccc3cccnc23)cc1 363830 LCEUJENGMKMWJS-UHFFFAOYSA-N 306.365 4.274 0 50 DIAA Cc1cc(C)cc(NC(=O)COc2ccc(Cl)c(C)c2)c1 455294 APTSSFIPOOOYSO-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Cc1ccc(C(=O)OCc2ccc(Br)cc2)cc1 469592 XKAKZPRAPAWFAF-UHFFFAOYSA-N 305.171 4.115 0 50 DIAA Cc1ccc(NC(=O)Cc2ccccc2F)c(Br)c1 483846 CIJSUGJPSKMYBO-UHFFFAOYSA-N 322.177 4.078 0 50 DIAA COC(=O)c1c(N)sc(C)c1-c1ccc(CC(C)C)cc1 484200 CDHIWXJSWNNNTI-UHFFFAOYSA-N 303.427 4.291 0 50 DIAA O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccccc1 2841439 JMNQYDKGYHLAMY-UHFFFAOYSA-N 309.390 4.154 0 50 DIAA COc1cccc(-c2noc([C@H](C)Oc3ccc(C)cc3)n2)c1 6697169 DHYNYMMXJMLMON-ZDUSSCGKSA-N 310.353 4.194 0 50 DIAA Cc1ccc(Cl)c(OC(C)(C)C(=O)Nc2ncc(C)s2)c1 13744728 ZDUYJBBDNLVTFN-UHFFFAOYSA-N 324.833 4.209 0 50 DIAA Cc1cc(C)cc(NC(=O)c2sc(-c3cccnc3)nc2C)c1 16626745 NUGYXCQEYILURQ-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA Cc1ccccc1CN1CCN2CCC[C@@H]2[C@@H]1C1CCCCC1 39769790 JBNGYRVTKLXUGR-RTWAWAEBSA-N 312.501 4.224 0 50 DIAA CC1=C(C)C[C@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2C1 95496447 CIIXQHUIMQEWSO-GHMZBOCLSA-N 324.207 4.229 0 50 DIAA CC[C@@H](C)OC(=O)[C@@H](c1ccccc1Cl)N1CCCCC1 96026435 PKAKWGOWJXXOHO-CZUORRHYSA-N 309.837 4.209 0 50 DIAA O=C(CCc1ccoc1)N[C@@H](c1ccc(F)cc1)C1CCC1 177233646 UVYLZIPMPXLDKY-GOSISDBHSA-N 301.361 4.009 0 50 DIAA c1ccc(-c2cc(CN3CCCC[C@H]3c3cccnc3)on2)cc1 216488983 PBADSUWMZUVZKR-FQEVSTJZSA-N 319.408 4.464 0 50 DIAA Fc1ccc(Br)c(C(F)F)c1Br 263624494 RAKZJJOFVVSVMZ-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA c1cc(NCc2nc3c(o2)CCCC3)cc(-c2nccs2)c1 901491835 UNGADLCOZDUTMI-UHFFFAOYSA-N 311.410 4.289 0 50 DIAA CCCc1nc(C)c(CNc2ncnc3sccc23)s1 1506400817 GNIRVQWCSIWNDH-UHFFFAOYSA-N 304.444 4.021 0 50 DIAA Fc1ccccc1CNc1cc(-c2ccccc2)nc2ccnn12 1639150737 IQEMJFURCZZLNK-UHFFFAOYSA-N 318.355 4.148 0 50 DIAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)C1CCCCC1 97480 FXTIYHHWMPTXEX-UHFFFAOYSA-N 321.380 4.409 0 50 DIAA CC(C)COc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1 168263 HQOKLNSAGKMNMX-HNNXBMFYSA-N 309.409 4.313 0 50 DIAA O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccco1 586949 IOCXLOQVQMPOGN-UHFFFAOYSA-N 313.165 4.448 0 50 DIAA CCOc1ccccc1NC(=O)Cc1coc2ccc(C)cc12 2873255 FVNHDXYYMYFXRI-UHFFFAOYSA-N 309.365 4.321 0 50 DIAA CC[C@H](C)Sc1nnc(NC(=O)CCc2ccccc2)s1 4731653 VNTUANWUJCMIML-NSHDSACASA-N 321.471 4.000 0 50 DIAA Cc1ccc(C)c(N2CCN(CCCc3ccccc3)CC2)c1 4980851 DFAZKXXYTBVFSM-UHFFFAOYSA-N 308.469 4.058 0 50 DIAA COc1ccc(-c2nc(CN3CCCC[C@H]3C)c(C)o2)cc1C 11818425 IEAOBUSWRBIVMW-CQSZACIVSA-N 314.429 4.341 0 50 DIAA O=C(N[C@H](c1ccc(Cl)cc1)c1cccnc1)c1ccccc1 15839885 VALDEBHXPFROHM-GOSISDBHSA-N 322.795 4.254 0 50 DIAA Cc1ccc2c(c1)CCCN2C(=O)Nc1ccc2c(c1)CCC2 20407557 SLUBNSSULADQTQ-UHFFFAOYSA-N 306.409 4.468 0 50 DIAA Cn1ncc2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc21 20604884 PCPBHSKMFZGKBY-UHFFFAOYSA-N 311.694 4.308 0 50 DIAA Cc1cccc(-c2ncc(CN(C)[C@@H](C)c3cccnc3)cn2)c1 55568950 OBFUMLZCOXKRPQ-INIZCTEOSA-N 318.424 4.040 0 50 DIAA CCc1cc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)on1 64985001 SICWNGWHVQYOOX-AWEZNQCLSA-N 319.792 4.259 0 50 DIAA C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1 67172297 KECPRZHCNCDSET-VIFPVBQESA-N 300.196 4.035 0 50 DIAA in-vitro CC(C)c1nc(CN2CCC[C@H]2c2nc3ccccc3n2C)co1 97675450 BHLJFBDCZBXWFY-KRWDZBQOSA-N 324.428 4.022 0 50 DIAA CCc1ccc(C(=O)N(C)C[C@@]2(c3ccccc3)CC2(C)C)[nH]1 220001752 OFDPCOVZWWPJLG-HXUWFJFHSA-N 310.441 4.017 0 50 DIAA Cc1cnc([C@@H](C)[S@](=O)Cc2ccc(C(F)(F)F)cc2)o1 356310246 MWSZKUBOUNZELN-LADRHHBVSA-N 317.332 4.012 0 50 DIAA Cc1[nH]nc(CN[C@H](CC(C)(C)C)c2cccnc2)c1Cl 952963194 IBGUVEBOPGUTDO-CYBMUJFWSA-N 306.841 4.034 0 50 DIAA CC[C@]12C[C@H]1CN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C2 1772804463 AMJIPPIKJDJDJB-WMLDXEAASA-N 303.833 4.020 0 50 DIAA Oc1cc(F)c(-c2cnn(Cc3ccccc3)c2)cc1Cl 1772809463 XAGAPQQXFIGIQK-UHFFFAOYSA-N 302.736 4.097 0 50 DIAA O=C(c1ccc(C2CC2)s1)N1CC[C@@]2(CCc3ccccc32)C1 2325823295 NBYGRSLYSRDCJR-FQEVSTJZSA-N 323.461 4.356 0 50 DIAA Cc1cccc(NC(=O)c2cccc(OCc3ccccc3)c2)n1 170984 VLIHGYIODFUDOC-UHFFFAOYSA-N 318.376 4.221 0 50 DIAA CC[C@@H](C)c1ccccc1NC(=O)c1ccc(NC(C)=O)cc1 303535 UBROEMQXHRFROU-CYBMUJFWSA-N 310.397 4.411 0 50 DIAA Cc1c(C=O)c2ccccc2n1CCOc1ccc(Cl)cc1 306924 JVGBSCFRLMBZRT-UHFFFAOYSA-N 313.784 4.495 0 50 DIAA CC(C)c1ccccc1NC(=S)NC(=O)c1ccc(F)cc1 359496 FGBMPIIJMBXYEM-UHFFFAOYSA-N 316.401 4.076 0 50 DIAA c1ccc2c(N3CCCCCC3)nc(-c3ccncc3)nc2c1 447333 YVKYTTQUAYMNOQ-UHFFFAOYSA-N 304.397 4.072 0 50 DIAA Clc1cccc(CN2CCC(N3CCCCCC3)CC2)c1 4703435 OKJOUUDDHLNKIV-UHFFFAOYSA-N 306.881 4.180 0 50 DIAA COc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 6703368 XRZXJDVPLUASHX-UHFFFAOYSA-N 320.270 4.431 0 50 DIAA C[C@H]1CCC[C@H](N2CCN(Cc3cccc(Cl)c3)CC2)C1 19831646 NIRUOPOIPAZYMS-YJBOKZPZSA-N 306.881 4.036 0 50 DIAA CN(C)Cc1ccc([C@H]2CCCCN2CCC(F)(F)F)cc1 67803473 KLWRLSUUVOXUDS-MRXNPFEDSA-N 314.395 4.228 0 50 DIAA C[C@@H](Nc1cccc(C[S@](C)=O)c1)c1ccc(F)cc1F 170592782 AMWIJYVHPIIGFY-FIKIJFGZSA-N 309.381 4.016 0 50 DIAA CC(C)[C@H](CC(=O)N1CCc2sccc2C1)c1ccccc1 170863740 KPBBMEHOEBDADZ-KRWDZBQOSA-N 313.466 4.463 0 50 DIAA C[C@H]1C[C@H](C(=O)NC(C2CCCC2)C2CCCC2)C[C@@H](C)O1 252511484 HGBNLGFRBMUKIP-XOIINTDNSA-N 307.478 4.055 0 50 DIAA CC(=O)c1c(-c2ccccc2OCc2cccc(F)c2)cnn1C 426705667 JFTGJMJRZIJYAL-UHFFFAOYSA-N 324.355 4.008 0 50 DIAA CC(C)(C)OC(=O)Nc1ncccc1C(=O)[C@@H]1C[C@H]2CC[C@H]1C2 725346679 WNFGOWXNJMYRGM-SGMGOOAPSA-N 316.401 4.048 0 50 DIAA Cc1cc(O)c(Cl)cc1-c1cc(F)c2nc(N)sc2c1 1772703581 GXWRXHJTKXQMLM-UHFFFAOYSA-N 308.765 4.352 0 50 DIAA Cc1nc(-c2cnn(-c3ccccc3F)c2)[nH]c1-c1ccccc1 1875390151 NDDHNMXKVXAKKC-UHFFFAOYSA-N 318.355 4.377 0 50 DIAA c1cc(CNc2ccc(CN3CCCCC3)cc2)c2cc[nH]c2n1 2325761511 JLKZOBYUYAVLGS-UHFFFAOYSA-N 320.440 4.161 0 50 DIAA Cc1cccc([C@@H](CC(=O)N2CCCCC2)c2ccccc2)c1O 312759 GVXZKBWYNJENTC-IBGZPJMESA-N 323.436 4.235 0 50 DIAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(F)cc1 359076 QYRHHBNLGKZYGT-CYBMUJFWSA-N 301.361 4.357 0 50 DIAA O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1c1ccccc1 975322 VSHDKWGRXRFRMI-YBEGLDIGSA-N 320.373 4.409 0 50 DIAA CCCOc1ccc(-c2csc(NC(=O)CCC)n2)cc1 1903767 XQQXETYTGLDPHC-UHFFFAOYSA-N 304.415 4.338 0 50 DIAA Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1 2842076 IDYQGYSXQNLFTB-UHFFFAOYSA-N 316.407 4.082 0 50 DIAA CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1N 2843411 AOLLZSJHYLHEEI-UHFFFAOYSA-N 316.209 4.481 0 50 DIAA COC(=O)c1cccc(Nc2cc(C)nc3c(C)cccc23)c1 6815117 YWRJXLSKJBBECR-UHFFFAOYSA-N 306.365 4.382 0 50 DIAA CSc1ccc(CN2CCCC[C@H]2c2cc(C)on2)cc1 97757950 GZOOUYLLKSEBEK-KRWDZBQOSA-N 302.443 4.432 0 50 DIAA O=C(c1cccc2c(Cl)cccc12)N1CCC(F)(F)CC1 216359305 QJJWSNNTHQALMM-UHFFFAOYSA-N 309.743 4.365 0 50 DIAA O=C(CCc1ccsc1)OCc1ccc(Cl)nc1Cl 252478870 AWLLUCKEPRXIFM-UHFFFAOYSA-N 316.209 4.126 0 50 DIAA O=C(C[C@H]1CCCC1(F)F)Nc1cccc(-c2ccon2)c1 887103341 VKLDFCOKCNQJHC-GFCCVEGCSA-N 306.312 4.106 0 50 DIAA CCCc1cnc(C)nc1-c1ccc(O)c(OC(F)(F)F)c1 1772804377 NQKWIPSGLRNYOT-UHFFFAOYSA-N 312.291 4.009 0 50 DIAA C[C@@H]1CN(C2CC2)CCN1Cc1cccc2c1oc1ccccc12 2100473530 QCESDQNLLVHNGL-OAHLLOKOSA-N 320.436 4.255 0 50 DIAA CCC[C@@H](NC[C@@H](CO)Cc1ccccc1C)C1CCCC1 2325842240 SCAYHLJCGHWAMQ-FXAWDEMLSA-N 303.490 4.095 0 50 DIAA Cc1ccc2c(c1)C(=O)C[C@@H](c1ccc3c(c1)OCCCCO3)O2 138837 ZSQKNCKYNCQYFS-IBGZPJMESA-N 324.376 4.253 0 50 DIAA biogenic Cc1ccc(NC(=O)Nc2ccccc2)c(Br)c1 285711 DENIZCQWEVMAQS-UHFFFAOYSA-N 305.175 4.402 0 50 DIAA Cc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccncc1 314486 RAXRPTAUAYBBLM-IBGZPJMESA-N 315.376 4.161 0 50 DIAA CCOc1ccccc1NC(=O)[C@H](C)SCc1ccccc1 379542 NGAPIGNDIVQTLN-AWEZNQCLSA-N 315.438 4.346 0 50 DIAA CC(=O)c1ccc(-c2nc3c4ccccc4ccn3c2C(C)=O)o1 434632 RLVXSLRIIAXFQH-UHFFFAOYSA-N 318.332 4.153 0 50 DIAA CC(=O)Nc1ccccc1NC(=O)c1cc(Cl)ccc1Cl 471786 ALBKVJYJAIZIPG-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA c1ccc(CCSc2nnc3sc4ccccc4n23)cc1 4151289 BNXKARNVXHVPLC-UHFFFAOYSA-N 311.435 4.279 0 50 DIAA O=C1O[C@](OC2CCCCC2)(c2ccccc2)c2ccccc21 6667466 MXPZQOASVNHSMY-HXUWFJFHSA-N 308.377 4.407 0 50 DIAA COc1ccc(NC(=S)N[C@@H](C)c2cc(C)ccc2C)cc1 13931186 KZGLKAVNNDXRJL-AWEZNQCLSA-N 314.454 4.360 0 50 DIAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(C)nc32)cc1 16606203 CLBAQRJQDPDOBI-UHFFFAOYSA-N 321.302 4.065 0 50 DIAA C/C(=C\c1ccccc1)[C@@H]1CC(=O)Nc2c1c(C(C)(C)C)nn2C 65385355 TZUJWJWPFXKRPW-FQNOHDAGSA-N 323.440 4.247 0 50 DIAA COc1ccc(C(=O)N2CCCCC[C@H]2c2ccco2)c(F)c1 170633537 LRGILCRRWZEVFF-INIZCTEOSA-N 317.360 4.185 0 50 DIAA O=C(O)c1ncc(C(F)(F)F)cc1Sc1ccc(F)cc1 390822285 YIXJCEFISAJFJX-UHFFFAOYSA-N 317.263 4.089 0 50 DIAA CCC[C@H]1C=CCN1Cc1cc(CN2CCCCC2)cs1 822804636 ZIVYYUCPJHRFEE-KRWDZBQOSA-N 304.503 4.275 0 50 DIAA Cc1nc2cc(C(=O)N(C)Cc3sccc3C)ccc2s1 952978375 BTTHQMSGHAJDRG-UHFFFAOYSA-N 316.451 4.247 0 50 DIAA CCn1ccc(CN(Cc2cccc(SC)c2)C(C)C)n1 952978540 ALAQBRKZFWCWOE-UHFFFAOYSA-N 303.475 4.036 0 50 DIAA CC(=Cc1cc(F)ccc1F)c1nc(O)c2ccsc2n1 1857528382 QWAZOGAHRKGXKA-UHFFFAOYSA-N 304.321 4.236 0 50 DIAA CCN(CC)c1ccc(NC(=O)CCc2ccccc2)cc1C 32051 IEVPUBJQPZTIRL-UHFFFAOYSA-N 310.441 4.413 0 50 DIAA COc1ccc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1 79877 QGXOVVRJEQEVEJ-KRWDZBQOSA-N 303.361 4.323 0 50 DIAA CCc1cccc(OCC(=O)Nc2ccccc2C(F)(F)F)c1 145585 CZJQQQAAEMTNMR-UHFFFAOYSA-N 323.314 4.285 0 50 DIAA O[C@@H](CNc1ccccc1)Cn1c2ccccc2c2ccccc21 197953 NORJWXUNKBLRFK-KRWDZBQOSA-N 316.404 4.268 0 50 DIAA Cc1ccc(N(Cc2ccccc2)C(=O)c2ccncc2)cc1 241684 CATSKWDWTKECEE-UHFFFAOYSA-N 302.377 4.237 0 50 DIAA COc1ccc(-c2nc3cc(NC(=O)CC(C)C)ccc3o2)cc1 309215 FKEBKMXXVZRHGN-UHFFFAOYSA-N 324.380 4.488 0 50 DIAA CCCC(=O)Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O 937005 IDITZTVREIUXLU-UHFFFAOYSA-N 322.360 4.474 0 50 DIAA Nc1nc(Sc2cccs2)cc(Sc2cccs2)n1 2571492 GFHYCNVWVVESLL-UHFFFAOYSA-N 323.493 4.484 0 50 DIAA C[C@@H]1CCCN(CCCOc2cc(Cl)ccc2Cl)C1 2822885 IBVXGCVRFYPIRL-GFCCVEGCSA-N 302.245 4.494 0 50 DIAA CCN(C(=O)c1cccc(Br)c1)c1ccccc1 4020009 YJCLJFQBWRTANU-UHFFFAOYSA-N 304.187 4.116 0 50 DIAA COc1ccccc1CNc1ccc(C)cc1Br 4982276 ORXGGYOHMVTPDX-UHFFFAOYSA-N 306.203 4.378 0 50 DIAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc(F)c1 5338051 FBGMZIVVFOKLCG-UHFFFAOYSA-N 306.340 4.064 0 50 DIAA CC(C)c1ccc(NC(=O)Nc2ccc(CC(=O)O)cc2)cc1 6699014 WDOJAOHKHBJSJN-UHFFFAOYSA-N 312.369 4.081 0 50 DIAA Cc1c([C@H](C)NCC2CCCC2)cnn1-c1ccc(F)cc1F 12750890 FVMNRWZFJPYGCD-LBPRGKRZSA-N 319.399 4.300 0 50 DIAA COc1cc(OC)c(NC(=S)Nc2ccccc2)cc1Cl 13933208 PIDJYBBHASGDIV-UHFFFAOYSA-N 322.817 4.166 0 50 DIAA CCc1cccc(CC)c1NC(=O)[C@H](C)Oc1ccc(F)cc1 14401429 NJLXBDUNOPGBHU-ZDUSSCGKSA-N 315.388 4.357 0 50 DIAA CCN(C(=O)c1ccc(CNc2ccc(C)cc2)cc1)C1CC1 65408438 UZZMJGTYRYMZHD-UHFFFAOYSA-N 308.425 4.232 0 50 DIAA CSc1ccc(-c2nccn2[C@H](C)Cc2ccncc2)cc1 72431894 XCHWSMUCWFOPHK-CQSZACIVSA-N 309.438 4.471 0 50 DIAA C[C@H]1C[C@H](C)N(C(=O)c2cc(-c3ccc(F)cc3)no2)[C@H](C)C1 239433661 YGXSIECDCBRGFF-XYYAHUGASA-N 316.376 4.130 0 50 DIAA Cc1[nH]nc(C(F)F)c1NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2C1 272289952 CXIVPUUSXLUGMF-SDDRHHMPSA-N 311.376 4.201 0 50 DIAA Cc1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)o1 356370995 RRNKSPHDMKKZNY-UHFFFAOYSA-N 314.360 4.248 0 50 DIAA O=C(c1ccc(-c2ccncc2F)cc1)N1C[C@H]2CCC[C@H](C2)C1 426534038 JVPPEJVQGKFFOB-GASCZTMLSA-N 324.399 4.150 0 50 DIAA C[C@@H]1CN(C(=O)c2cc(Cl)nc(Cl)c2)Cc2ccccc21 922313398 PKPARCZAJHQFGV-SNVBAGLBSA-N 321.207 4.148 0 50 DIAA COc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1 308251 VSFNRFLSPYSJJE-BJMVGYQFSA-N 317.772 4.009 0 50 DIAA O=C1N[C@H](C(c2ccccc2)c2ccccc2)Nc2ccccc21 410297 VGFYVSKJJROGRL-HXUWFJFHSA-N 314.388 4.000 0 50 DIAA Cc1ccccc1-c1cc(C(=O)N2CCCC2)c2ccccc2n1 473975 NIFVYPOTSLHTGI-UHFFFAOYSA-N 316.404 4.446 0 50 DIAA Cc1nc(C)c(-c2csc(N(C)c3ccc(O)cc3)n2)s1 613512 JNHQMAYXALFQCM-UHFFFAOYSA-N 317.439 4.357 0 50 DIAA CCCCOC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1 1801412 PGRCAQNWYIONJO-UHFFFAOYSA-N 311.381 4.204 0 50 DIAA Cc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1 2208747 WJVJHYLTJOWINQ-UHFFFAOYSA-N 312.800 4.102 0 50 DIAA biogenic CCOc1ccccc1NC(=O)c1cc(-c2ccc(C)cc2)on1 2797611 MWDPIHNGAFPGLY-UHFFFAOYSA-N 322.364 4.301 0 50 DIAA C[C@H]1C[C@]2(C)C(=O)CC[C@@H]2[C@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]12 43759685 FHSSMFXPNPSOIA-DTJDKSQRSA-N 304.474 4.205 0 50 DIAA CC(C)c1cc(NCc2ccc(F)cc2Cl)n2nccc2n1 72151128 YVOIGQZNZMVPRG-UHFFFAOYSA-N 318.783 4.257 0 50 DIAA Cc1ncsc1CCN(C)Cc1ccccc1C(F)(F)F 74331611 XKSACSQDNDDJNS-UHFFFAOYSA-N 314.376 4.145 0 50 DIAA COC(C)(C)C(=O)Nc1ccc(N[C@@H](C)c2ccccc2)cc1 171602195 PMQUMRQIBXVCCI-AWEZNQCLSA-N 312.413 4.223 0 50 DIAA O=C(NCc1ccoc1)N(C1CC1)[C@H]1CCCc2ccccc21 175448399 AGUAOEKJEQYAAL-SFHVURJKSA-N 310.397 4.031 0 50 DIAA C[C@@H]1C[C@@H]1c1ccc(CCC(=O)N(C)[C@H]2CCc3ccccc32)o1 239667437 BQBXYKODNSRTEO-CCKFTAQKSA-N 323.436 4.482 0 50 DIAA COc1ccc(C(C)(C)C)cc1NC(=S)NC1CCCC1 621392 WKXLHALYDSKHKB-UHFFFAOYSA-N 306.475 4.222 0 50 DIAA Cc1cccc(OCC(=O)Nc2cccc3c2CCCC3)c1C 2822290 JWMGVOPDPYNRLK-UHFFFAOYSA-N 309.409 4.200 0 50 DIAA CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C 3638057 FWRAUZJFURIEHP-SLHNCBLASA-N 302.458 4.413 0 50 DIAA in-vitro CC(C)Oc1cccc(C(=O)Nc2cc(C(C)(C)C)on2)c1 12382800 BXKKITZBBJCNPQ-UHFFFAOYSA-N 302.374 4.012 0 50 DIAA CC[C@H](C)N(Cc1ccccc1F)C(=O)c1ccc(COC)o1 55343627 LTZDPBZAMUHLTH-ZDUSSCGKSA-N 319.376 4.006 0 50 DIAA CSc1ccccc1C(=O)N(C)[C@@H](C)c1nc(C)sc1C 82097418 OQVWXCYFCDRUOS-JTQLQIEISA-N 320.483 4.315 0 50 DIAA Cc1cc(OC(F)(F)C(F)(F)F)ccc1Br 263620169 LWTLENYWEILDLZ-UHFFFAOYSA-N 305.040 4.291 0 50 DIAA Cc1ccc(NC(=O)N(C)CCC[C@H]2CCCO2)cc1Cl 299766108 AGWMWBAYQXFLAP-AWEZNQCLSA-N 310.825 4.071 0 50 DIAA CCOC(=O)c1cc2cc([C@H]3CCOC(C)(C)C3)ccc2[nH]1 1384380917 ZXYNOALDDLZUJI-ZDUSSCGKSA-N 301.386 4.017 0 50 DIAA COc1ccc2cc([C@](C)(O)C(Cl)(Cl)Cl)ccc2c1 1772718250 GTCJGVWRAYRFHC-ZDUSSCGKSA-N 319.615 4.426 0 50 DIAA Fc1ccc(Cn2cc(OCc3sccc3Cl)cn2)cc1 1875328023 UYKAFUWAZXHQNH-UHFFFAOYSA-N 322.792 4.364 0 50 DIAA O=c1oc(-c2ccccc2F)nc2sc3c(c12)CCCCC3 130318 LKUMQIGOOJWQEK-UHFFFAOYSA-N 315.369 4.325 0 50 DIAA C[C@@H]1CC(C)(C)N([C@@H](O)C(Cl)(Cl)Cl)c2ccccc21 361818 SRAQWSQXHMWXAT-SKDRFNHKSA-N 322.663 4.467 0 50 DIAA CCOc1ccc2c(=O)c(-c3ccccc3OC)c(C)oc2c1 462918 WWLWQYQVBHETQU-UHFFFAOYSA-N 310.349 4.176 0 50 DIAA biogenic CC[n+]1c(C=CN(C(C)=O)c2ccccc2)ccc2ccccc21 3123174 QFCHEKKSNZVHLY-UHFFFAOYSA-N 317.412 4.171 0 50 DIAA CCCN1CCC(N[C@@H](Cc2ccccc2)c2ccccc2)CC1 4022479 BZKIIZKQINTBGD-QFIPXVFZSA-N 322.496 4.434 0 50 DIAA Cc1ccc([C@](O)(c2ccccc2)c2cnc(C(C)C)n2C)cc1 4312684 GWRPWSLJVJYPPV-OAQYLSRUSA-N 320.436 4.136 0 50 DIAA Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(F)cc1 4667054 KGBLGFVUUCCHRE-UHFFFAOYSA-N 307.390 4.058 0 50 DIAA C[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccncc1 6715734 RUTDMUHCELPWET-HNNXBMFYSA-N 318.376 4.365 0 50 DIAA Cc1ccccc1-c1nc(CN(C)Cc2nccs2)c(C)o1 11842803 YMTFWDHTTWVRQV-UHFFFAOYSA-N 313.426 4.047 0 50 DIAA CC[C@@H](C)N(Cc1ccsc1)C(=O)C1CCC(OC)CC1 55569053 YXTCOCRJSZASTF-IUDNXUCKSA-N 309.475 4.080 0 50 DIAA COc1ccccc1NC(=O)N1CCCCC[C@@H]1c1ccco1 76937721 UUZFAHJNWNXSCA-OAHLLOKOSA-N 314.385 4.437 0 50 DIAA CN(C)C[C@@H]1CCC[C@H](c2ccccc2)[C@@]1(O)c1ccccc1 102194263 DCTQANNLOUFMPQ-PWRODBHTSA-N 309.453 4.020 0 50 DIAA Cc1cc(O)n2nc(-c3ccc(-c4ccccc4)cc3)cc2n1 103523188 PSEJFGODXQOITL-UHFFFAOYSA-N 301.349 4.077 0 50 DIAA COc1cccc(CO[C@H](C)c2nc(C3CCCCC3)no2)c1 109527853 RGOZHJYZOMEFDA-CYBMUJFWSA-N 316.401 4.404 0 50 DIAA CC[C@@H](NC(=O)N(C)C1CCCCCC1)c1c(C)noc1C 123408239 VBVFMENMSSBPCV-OAHLLOKOSA-N 307.438 4.107 0 50 DIAA CC(C)N1CCC(C(=O)N[C@@H](C)c2cccc3ccccc23)CC1 174424467 WHGXVBNIBBSDOQ-INIZCTEOSA-N 324.468 4.137 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253611304 YWYQTGBBEZQBGO-ULDNKMGLSA-N 320.517 4.387 0 50 DIAA Clc1cc(Oc2ncnc3[nH]ccc23)ccc1OCC1CC1 432172137 KHXRFZQEKOJIGH-UHFFFAOYSA-N 315.760 4.192 0 50 DIAA COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 973 XNEFYCZVKIDDMS-UHFFFAOYSA-N 310.393 4.448 0 50 DIAA biogenic,fda Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(C)CC1 196260 AOTPWCKCBCSTFB-UHFFFAOYSA-N 318.804 4.176 0 50 DIAA Cc1cc(C)c(S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 398360 QKCBXXUTOURERT-UHFFFAOYSA-N 302.439 4.370 0 50 DIAA Cn1c(-c2ccc(C(=O)c3ccccc3)o2)nc2ccccc21 441984 TZBZNARKBGKUTJ-UHFFFAOYSA-N 302.333 4.064 0 50 DIAA CCCC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 444354 WMRHLZMBIXMRIM-UHFFFAOYSA-N 316.788 4.331 0 50 DIAA Cc1ccccc1OCCC(=O)Nc1ccc(F)c(Cl)c1 455273 BJCFYCAQJFLJIB-UHFFFAOYSA-N 307.752 4.195 0 50 DIAA Cc1ccc2[nH]cc(CCNC(=O)c3cccc(Cl)c3)c2c1 2346043 LNNOKUHATLYDCQ-UHFFFAOYSA-N 312.800 4.102 0 50 DIAA biogenic C[C@H]1CC(=O)c2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1 9328974 XXGQHSSAOZBHJU-SECBINFHSA-N 321.302 4.004 0 50 DIAA C[C@@H](Cc1cccnc1)NCc1ccc2[nH]c3c(c2c1)CCCC3 12315880 NQZBRPVJMOQVCT-HNNXBMFYSA-N 319.452 4.163 0 50 DIAA Cc1ccc(-c2nc(NC(=O)C3CCC3)sc2C)c(C)c1 16602876 QTISVUIYZQFCLD-UHFFFAOYSA-N 300.427 4.474 0 50 DIAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)C(=O)O)O2 21983145 QWPNLVBAEZJBMI-WYRIXSBYSA-N 320.429 4.292 0 50 DIAA biogenic,in-vitro O=C(O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cn1 65349155 DUDIMPDURYAYJG-UHFFFAOYSA-N 305.333 4.026 0 50 DIAA in-vitro COc1ccccc1[C@@H]1CCCN1Cc1ccncc1Cl 75712270 RXVZBFXEIIKQSY-INIZCTEOSA-N 302.805 4.081 0 50 DIAA O=C(C[C@H](c1ccccc1)c1ccccc1Cl)NCC(F)F 95522094 NACOHBDJKLFKBG-CQSZACIVSA-N 323.770 4.243 0 50 DIAA Cc1cnc([C@@H](C)CNC(=O)N2CCC(C(C)(C)C)CC2)s1 241368053 MJSHLGUNGOAZCX-LBPRGKRZSA-N 323.506 4.023 0 50 DIAA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@]12C 257358423 UGIARLNNAPRCPF-GWVMINLOSA-N 316.485 4.205 0 50 DIAA Cc1cc(C(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)nc(C)n1 347522822 VZMDREMSWXGDCK-UHFFFAOYSA-N 323.440 4.022 0 50 DIAA O=C(c1ccc(-c2ccccn2)cc1)N1C[C@H]2CCC[C@H](C2)C1 426470913 UJGVJACJOXYFAV-IYBDPMFKSA-N 306.409 4.011 0 50 DIAA CCc1noc(C)c1C(=O)N1CCC[C@@H]1c1c(C)cccc1C 622902199 XAONFQWOOYLONG-MRXNPFEDSA-N 312.413 4.140 0 50 DIAA CCN(Cc1ccc(-c2cccnc2)cc1)C[C@@H]1CCCCO1 952975223 CQVYQBOROCCKLZ-FQEVSTJZSA-N 310.441 4.140 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cccc(C(C)C)c1)C2 1704311553 BMMAHUYQAZSTDR-UYAOXDASSA-N 315.457 4.231 0 50 DIAA O=C(CSc1cccs1)Nc1cccc2ncccc12 2325716447 GBZLAPRMMWJYGL-UHFFFAOYSA-N 300.408 4.027 0 50 DIAA O=C(NCC1CC(C2CCC2)C1)NC[C@@H]1CCCC2(CC2)C1 2325879677 CWXQXKZKSYQAEN-HPUBIQBYSA-N 304.478 4.082 0 50 DIAA S=C(Nc1ccccc1)Nc1ccccc1Br 32056 RHCLDRNURYJHJR-UHFFFAOYSA-N 307.216 4.258 0 50 DIAA CCOc1ccc(/C=C/C(=O)Oc2ccc(Cl)cc2)cc1 144500 RJUJBJDFMHZSRP-LFYBBSHMSA-N 302.757 4.358 0 50 DIAA Cc1ccc([C@@H]2C[C@@H](c3ccccc3C)n3ncnc3N2)cc1 222925 KIBNYUGLVAQCCK-ROUUACIJSA-N 304.397 4.041 0 50 DIAA COc1ccc(CC(=O)Nc2cccc(Cl)c2Cl)cc1 242296 YCDPLESIPXUMIB-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA CCOc1ccccc1NC(=S)Nc1ccc(OC)cc1C 609881 BONZBKYJMUKVOO-UHFFFAOYSA-N 316.426 4.211 0 50 DIAA Cc1ccccc1-n1c(SC(C)C)nc2ccccc2c1=O 613227 FUNZTHVUERNJBB-UHFFFAOYSA-N 310.422 4.195 0 50 DIAA CCCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)cc1 1777979 CLHOLHMGLHWWSU-UKYUDJEDSA-N 309.409 4.366 0 50 DIAA COc1cc(C)c(CN2CCCC[C@H]2c2cccnc2)cc1C 4982448 OLHBVBGDBJXXQT-IBGZPJMESA-N 310.441 4.434 0 50 DIAA O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(Cl)cn1 6731770 BEFZNVFOTZTUBB-UHFFFAOYSA-N 300.120 4.172 0 50 DIAA CN(Cc1nc(Cc2ccccc2Cl)no1)C1CCCCC1 12457012 OAZMNKQIIQXHKY-UHFFFAOYSA-N 319.836 4.078 0 50 DIAA Cc1ccc(CN(Cc2ccncc2)Cc2nccs2)s1 55283736 IMWODPSEAOAZNH-UHFFFAOYSA-N 315.467 4.110 0 50 DIAA CCc1cccc(NC(=O)N2CCCC[C@@H]2CCCOC)c1 77454944 VJNFHDNEDDZKDO-QGZVFWFLSA-N 304.434 4.062 0 50 DIAA C[C@H]1CCCCN1C(=O)c1cc(-c2ccccn2)ccc1Cl 168645101 DIYWEBGPCGKBOM-ZDUSSCGKSA-N 314.816 4.417 0 50 DIAA CC[C@H](C)[C@@H](C(=O)N[C@H]1CCOc2ccccc21)c1ccccc1 239760953 CITDMROAPKHIIE-ZAAXVRCTSA-N 323.436 4.456 0 50 DIAA CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1cccc(Cl)c1Cl 248087842 SXXGGFSUGFMPFD-DAXOMENPSA-N 314.256 4.291 0 50 DIAA CC[C@H](Nc1nc(C)cc(C)n1)c1ccccc1OC(F)F 613445948 QYCGFLCOCIPRQP-ZDUSSCGKSA-N 307.344 4.258 0 50 DIAA Cc1csc(C[C@@H]2CCCN2Cc2cccc3ncccc23)n1 2325790690 AIRRDGZJICXCFO-INIZCTEOSA-N 323.465 4.207 0 50 DIAA COc1ccc(-c2cn(-c3cc(C)cc(C)c3)nn2)c(Cl)c1 2325839747 CYVVODBEAJICEU-UHFFFAOYSA-N 313.788 4.213 0 50 DIAA O=C(CCc1ccccc1Cl)Nc1nnc(C2CCC2)s1 2325854505 HIZAQDQFJCOGEF-UHFFFAOYSA-N 321.833 4.030 0 50 DIAA COc1cccc(NC(=O)COc2cc(C)ccc2C(C)C)c1 44850 OWZFMWPASKMCCL-UHFFFAOYSA-N 313.397 4.145 0 50 DIAA Cc1c(Br)cccc1NC(=O)c1cccc(F)c1 409495 OHVXBNDOQAKLIQ-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA Cc1ccnc(C[C@H](C)N(C)Cc2cnc3ccccc3c2)c1 55309255 ZCENNSUXWOCTPC-INIZCTEOSA-N 305.425 4.001 0 50 DIAA Cc1cc([C@H]2CCCN2C(=O)c2ccc3sccc3c2)on1 91757460 KNYUPLLNVDQQME-CQSZACIVSA-N 312.394 4.175 0 50 DIAA C[C@H](c1ccccn1)N(C)Cc1cc(C(F)(F)F)ccc1F 183678927 MYQURPIWVQRMSV-LLVKDONJSA-N 312.310 4.433 0 50 DIAA CNC(=O)c1ccc(Cl)c(NCc2ccccc2C2CC2)c1 388601224 KEDWJSYLEGFWGF-UHFFFAOYSA-N 314.816 4.189 0 50 DIAA CS(C)(=O)=Nc1ccc(-c2ccc(C(F)(F)F)cn2)cc1 1875326127 BGEHJFGWGTVNBH-UHFFFAOYSA-N 314.332 4.127 0 50 DIAA Cc1nc2ccccc2n1Cc1ccc(Br)cc1 183627 RAVKGVBCSWBESJ-UHFFFAOYSA-N 301.187 4.156 0 50 DIAA CCOc1ccc(C(=O)Nc2cc(C)c(Cl)cc2OC)cc1 467099 CECVHRGJUOLNGR-UHFFFAOYSA-N 319.788 4.308 0 50 DIAA CC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1 486853 JOCYLWYRQIVQDJ-UHFFFAOYSA-N 303.361 4.224 0 50 DIAA O=C(Nc1cccnc1)c1sc2cccc(F)c2c1Cl 1054887 RLHIURWBOSZJQC-UHFFFAOYSA-N 306.749 4.341 0 50 DIAA CCN(CC)CCCNC(=O)c1sc2ccccc2c1Cl 2053378 LZYQTYPAVBAOKK-UHFFFAOYSA-N 324.877 4.016 0 50 DIAA Cc1cccc(C)c1NCc1n[nH]c(=S)n1-c1ccccc1 2544689 KEDMRUIDPNWSDT-UHFFFAOYSA-N 310.426 4.159 0 50 DIAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 2678007 ZNKOZIRYVBZYLE-UHFFFAOYSA-N 306.365 4.141 0 50 DIAA Cc1cccc(CSc2nc3ccccc3c(=O)n2C2CC2)c1 2802868 PDFJRMFYRIATJK-UHFFFAOYSA-N 322.433 4.332 0 50 DIAA Cn1c(-c2csc3c2CC[C@@H](C(C)(C)C)C3)n[nH]c1=S 6563407 ITZRENALTDLJBF-SECBINFHSA-N 307.488 4.357 0 50 DIAA CN(C)Cc1c(-c2ccccc2)nc2ccc(Cl)cc2c1O 8717957 WJKFJLKNXBRDQI-UHFFFAOYSA-N 312.800 4.322 0 50 DIAA O=C(O)c1sc(-c2ccc(Cl)cc2)nc1C(F)(F)F 32911316 AZRXPXWTBXIGDJ-UHFFFAOYSA-N 307.680 4.181 0 50 DIAA COc1ccc(-c2nccn2CCc2ncccc2C)c(C)c1C 67983206 QSPGMIHIYFWZJK-UHFFFAOYSA-N 321.424 4.122 0 50 DIAA Cc1ccc([C@@H]2CC(=O)c3nc(-c4ccccc4)[nH]c3C2)s1 95117819 ICACIVZLNVNKAK-ZDUSSCGKSA-N 308.406 4.359 0 50 DIAA Cc1ccccc1[C@H]1CCCN1C(=O)c1ccc2ccn(C)c2c1 95353687 CBVXOHOMFJNLBE-LJQANCHMSA-N 318.420 4.464 0 50 DIAA CCC(CC)n1nc(C(=O)N2CCC[C@@H]2C2CCCC2)cc1C 180424357 CUHWRAUMOWSEHI-GOSISDBHSA-N 317.477 4.347 0 50 DIAA Cn1ccc2cc(NC(=O)CCCCCn3cccc3)ccc21 604418651 UQNWBIHNKBWACH-UHFFFAOYSA-N 309.413 4.179 0 50 DIAA C[C@@H](N[C@@H]1CCCC1(F)F)c1nc(C(F)(F)F)cs1 672622297 WIMASDHFRNEEQD-RNFRBKRXSA-N 300.296 4.000 0 50 DIAA O=C(O)c1c(-c2cccc(Br)c2)coc1C(F)F 725245247 BKNJXGPUTYIKHM-UHFFFAOYSA-N 317.085 4.345 0 50 DIAA COCCC1CCN(Cc2cccc(F)c2C(F)(F)F)CC1 1529168193 XUBPCYIXHYLYHA-UHFFFAOYSA-N 319.342 4.093 0 50 DIAA C[C@@H](CC(=O)N1CCC[C@@H]1c1nccs1)c1ccc(F)cc1 1775988603 DBFCFORMFXZQLS-SWLSCSKDSA-N 318.417 4.140 0 50 DIAA CCc1ccccc1-n1nc([C@H](C)CC)nc1[C@@H]1CC1(F)F 1875348242 KFIMYABRGOWWPC-YPMHNXCESA-N 305.372 4.466 0 50 DIAA O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1Cl 262940 NSDCAHILTQJLME-UHFFFAOYSA-N 324.163 4.017 0 50 DIAA O=C(c1cc2ccccc2o1)N1CCC[C@@H](c2ccccc2)C1 286621 IPFNNOQZDKRSPK-QGZVFWFLSA-N 305.377 4.453 0 50 DIAA CC(C)C(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 314575 IXMYZGWPJNEIPP-UHFFFAOYSA-N 322.364 4.280 0 50 DIAA O=Cc1cn(-c2ccccc2F)nc1-c1ccc(Cl)cc1 732165 VRTSTAVSPINOCA-UHFFFAOYSA-N 300.720 4.144 0 50 DIAA CCOc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 3877327 KAXKPYUNIVGKIF-UHFFFAOYSA-N 314.410 4.133 0 50 DIAA Cc1ccnc(Nc2nc(-c3c(C)nc4ccccn34)cs2)c1 4125595 NYRZBCIETZZHLP-UHFFFAOYSA-N 321.409 4.213 0 50 DIAA COc1ccccc1CC(=O)Nc1cc(Cl)cc(Cl)c1 4177271 ZVJAEACRQJTQIA-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA O=C(NC1CCCCC1)c1cccc(OCc2ccccc2)c1 4820468 GNEBPJLUBLDSCS-UHFFFAOYSA-N 309.409 4.328 0 50 DIAA C[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1 10275666 FCUPNNPNQGRJHN-CQSZACIVSA-N 317.454 4.024 0 50 DIAA O=Cc1c(-c2cccc(Br)c2)[nH]c2ccccc12 12404977 YOZZTCGGZJIVSH-UHFFFAOYSA-N 300.155 4.410 0 50 DIAA in-vitro C[C@H](NC(=S)NC1CCCC1)c1ccc(C(C)(C)C)cc1 13774871 SZYIYIDATVLBRR-ZDUSSCGKSA-N 304.503 4.452 0 50 DIAA CNc1ccc(/C=C/c2nc3ccc(OCCF)cc3o2)cc1 36489902 FJCPWUDGNYOGQR-RUDMXATFSA-N 312.344 4.388 0 50 DIAA COc1ccc(/C=C/CN2CCCC[C@H]2c2ccccn2)cc1 72133842 MKHGNXKQEPSPOG-YJJPMGAVSA-N 308.425 4.331 0 50 DIAA Cc1n[nH]c(C)c1CCCn1ccnc1[C@@H](C)c1ccccc1 82115348 MBFVYZIFYCRGIV-AWEZNQCLSA-N 308.429 4.008 0 50 DIAA CCCCn1ncc(NC(=O)Nc2ccc(CC)cc2)c1C 156488007 CYMXLJPPEANDIF-UHFFFAOYSA-N 300.406 4.198 0 50 DIAA Cc1c(C(=O)Nc2cc(-c3cccnc3)on2)oc2ccccc12 225467676 KHWHUBTUIXSXRQ-UHFFFAOYSA-N 319.320 4.044 0 50 DIAA Cc1ccccc1NC(=O)[C@H](C)N1CCC[C@H]1c1ccsc1 247991661 NBYKEYBTYQIATB-YOEHRIQHSA-N 314.454 4.221 0 50 DIAA CC(=O)c1cc(C(F)(F)F)c(Br)cc1Cl 263624403 QDYPFFXQHMXMII-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Clc1ccc2sc(/C=C/c3cn(C4CCC4)nn3)nc2c1 656613526 YPAJSWSFVUEOMB-FNORWQNLSA-N 316.817 4.437 0 50 DIAA Cc1ccc(N(C)C)cc1-c1ccccc1OC[C@@H]1CCOC1 854174308 ZCBJKCQEVVKGKC-MRXNPFEDSA-N 311.425 4.143 0 50 DIAA CCCCN(Cc1ccsc1)Cc1ccnc(C(C)C)n1 1506423755 HXWJIPRYPXEUQJ-UHFFFAOYSA-N 303.475 4.464 0 50 DIAA Cc1sc2nc3n(c(=O)c2c1C)C(C)(C)Cc1ccccc1-3 36744 FVOSORNOFIJGEW-UHFFFAOYSA-N 310.422 4.033 0 50 DIAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(F)cc1 129870 GXGBOFUHGUXFIF-NSHDSACASA-N 307.752 4.194 0 50 DIAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1 130285 KCROYCMKSBKFAQ-UHFFFAOYSA-N 322.408 4.001 0 50 DIAA Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)c1ccco1 149041 RYKGMWQNNYBTOO-UHFFFAOYSA-N 306.317 4.038 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCCc2ccccc21 476342 LXJKAROINBEQHT-ZDUSSCGKSA-N 315.800 4.087 0 50 DIAA NCC12C[C@H]3C[C@@H](C1)CC(c1ccc(Br)cc1)(C3)C2 2471304 LAHAHKMDUHNXDH-ZPVISIIKSA-N 320.274 4.246 0 50 DIAA CC(C)c1ccc(N[C@H]2CCCN(C(=O)NC(C)(C)C)C2)cc1 11938044 LQZJOHKEOBVIAR-KRWDZBQOSA-N 317.477 4.194 0 50 DIAA O=Cc1ccc(C2=CC3=C[C@@H](c4ccc(C=O)[nH]4)CC[C@@H]3CC2)[nH]1 25758527 GLYNAPMHXIUNBZ-KGLIPLIRSA-N 320.392 4.265 0 50 DIAA C[C@@H](C(=O)O)c1ccc(OCCc2ccccc2)c(Cl)c1 43191009 HFCVYKSQWVFTNQ-GFCCVEGCSA-N 304.773 4.150 0 50 DIAA COc1ccc(C(F)(F)C(F)(F)F)cc1Br 91675945 OKHGMFLVKDUDOH-UHFFFAOYSA-N 305.040 4.112 0 50 DIAA CC1=C[C@@H](OC(=O)[C@H](C)Cc2c(C)noc2C)CC(C)(C)C1 170635156 ZMOKDYASOUMMDM-IUODEOHRSA-N 305.418 4.148 0 50 DIAA CCn1nc(C)c(CN2CC[C@H](c3ccccc3Cl)C2)c1C 215242614 FUSBMGVXRSCALA-HNNXBMFYSA-N 317.864 4.163 0 50 DIAA CCc1ccccc1C(=O)Nc1c[nH]nc1-c1ccccc1F 469288349 ZHCQUSWWJNPAOC-UHFFFAOYSA-N 309.344 4.031 0 50 DIAA Cc1nc(CNc2nc(C(F)F)nc3ccc(F)cc23)cs1 1162171504 UTMMIQXQKXNDCY-UHFFFAOYSA-N 324.331 4.084 0 50 DIAA Fc1ccc(CNc2ccc3c(c2)NCCC3)c2ncccc12 2325898666 RTJIRTOGVQRKKB-UHFFFAOYSA-N 307.372 4.344 0 50 DIAA Cc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1C 98249 OOCIFSSQWAVZKC-UHFFFAOYSA-N 308.410 4.348 0 50 DIAA Cc1ccc([C@@H]2C[C@H](c3ccccc3C)n3ncnc3N2)cc1 222928 KIBNYUGLVAQCCK-ZWKOTPCHSA-N 304.397 4.041 0 50 DIAA CC(C)Oc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1 1075460 AIWQRRVYHNHKJF-INIZCTEOSA-N 311.425 4.225 0 50 DIAA Cc1cc(Cl)ccc1OCC(=O)N(CC(C)C)CC(C)C 2742256 XWCDJKKXDSCWNL-UHFFFAOYSA-N 311.853 4.168 0 50 DIAA O=C(CCC1CCCC1)Nc1nnc(CC2CCCC2)s1 2789196 CVHWITVYMDQRNZ-UHFFFAOYSA-N 307.463 4.180 0 50 DIAA CCCCCc1nnc(NC(=O)[C@H](CC)c2ccccc2)s1 2854022 YEOATUGLKHIGOP-CQSZACIVSA-N 317.458 4.403 0 50 DIAA Cc1ccc(C(=O)Nc2c(Cl)ccc3nsnc23)cc1C 4842740 MNWNBNQUIFSCCI-UHFFFAOYSA-N 317.801 4.214 0 50 DIAA COc1cc2cc(O)c(C)c(NCc3ccco3)c2cc1OC 5336574 SHRIMCROCIYIJM-UHFFFAOYSA-N 313.353 4.076 0 50 DIAA COC(=O)c1ccc(CSc2ccc3ccccc3n2)cc1 5627331 CMTKBHAPJQKZIC-UHFFFAOYSA-N 309.390 4.314 0 50 DIAA COc1c(C)cccc1C(=O)Nc1nc(-c2ccccc2)cs1 9141280 AMRRNAHJZWBFDE-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA Fc1ccc(N[C@@H]2CCCN(Cc3ccsc3)C2)cc1F 12469455 MLPSPYWTNYSGSS-CQSZACIVSA-N 308.397 4.103 0 50 DIAA O=C(Nc1cc(F)c(Cl)nc1Cl)OCc1ccccc1 38537737 NQAJQDXUZGAAIC-UHFFFAOYSA-N 315.131 4.276 0 50 DIAA C/C(=C\c1ccccc1)[C@H]1CC(=O)Nc2n[nH]c(C3CCC3)c21 65384153 FTXSQCCSDSXRIH-HBIYDYFMSA-N 307.397 4.207 0 50 DIAA CC(C)Cc1c(-c2ccccc2)ncn1CCCn1ccnc1 65536674 WJQVYWBLSJRHQE-UHFFFAOYSA-N 308.429 4.035 0 50 DIAA CSc1cccc(CN(C(=O)Cc2cccs2)C(C)C)c1 67691949 AYLKCZGZNXDCGR-UHFFFAOYSA-N 319.495 4.450 0 50 DIAA Cc1cc(C2CCC2)nc(N[C@@H](c2ncccc2C)C2CC2)n1 71754408 ZGGLDOFLKAYIAK-GOSISDBHSA-N 308.429 4.319 0 50 DIAA CC(C)c1noc(NCc2ccc(-c3ccncc3)cc2F)n1 181858332 JNUFJTKSZTZVHP-UHFFFAOYSA-N 312.348 4.006 0 50 DIAA C[C@H](NC(=O)N(C)c1ccc(F)cc1)c1cc2ccccc2o1 242087977 WASGKLJQXZGCME-LBPRGKRZSA-N 312.344 4.479 0 50 DIAA CC(C)C[C@@H](C(=O)Nc1cc(F)c(F)c(F)c1)n1cccc1 888104790 MRNSOYFOACWOOZ-AWEZNQCLSA-N 310.319 4.131 0 50 DIAA CC[C@H]1CCCC[C@H]1CNC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1312784852 OYKGBDIRQMWWTH-LEUOFYLZSA-N 306.494 4.471 0 50 DIAA COc1ccc([C@H](C)N(C)C(=O)c2ccc(C)n2C(F)F)cc1 1506431407 NUOUTMKPCFPKHW-LBPRGKRZSA-N 322.355 4.033 0 50 DIAA O=C(CC1c2ccccc2Oc2ccccc21)Nc1ccccn1 60976 PJJLBJNMRGXRIB-UHFFFAOYSA-N 316.360 4.348 0 50 DIAA Cc1cc(C)c(NC(=O)[C@@H]2CCCN2C2CCCCC2)c(C)c1 186682 AHWVRPGVKAZVCR-SFHVURJKSA-N 314.473 4.347 0 50 DIAA Cc1ccc(-c2nc3cc(N)ccc3o2)cc1Br 291215 PDBGFVZTFJUDOM-UHFFFAOYSA-N 303.159 4.148 0 50 DIAA Cc1cc(C)c(C)c(Cn2c([C@H](C)O)nc3ccccc32)c1C 572468 CIKMCBIZTJBKHQ-INIZCTEOSA-N 308.425 4.372 0 50 DIAA CCC(CC)c1nnc(NC(=O)CCc2ccccc2)s1 617264 ZPLREMFNHCCJNA-UHFFFAOYSA-N 303.431 4.013 0 50 DIAA CCCCOC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1 1640231 BCOHTLSTWGBVBJ-UHFFFAOYSA-N 312.369 4.288 0 50 DIAA O=C(O)/C(=C/c1ccccc1)c1c(F)c(F)c(F)c(F)c1F 2333974 HLSYUHBGWCNCMX-SOFGYWHQSA-N 314.209 4.007 0 50 DIAA COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1C 2883054 BNXNWASDZGZRDI-UHFFFAOYSA-N 318.760 4.079 0 50 DIAA CSc1ccccc1C(=O)[C@@H]1CCCN(CC=C(C)C)C1 12593651 GXRVLDPMNOIEEA-OAHLLOKOSA-N 303.471 4.269 0 50 DIAA O=C(c1cc(C2CC2)on1)N1CCC[C@@H]1c1ccccc1Cl 21791586 QOBBEEMNKKWFFH-OAHLLOKOSA-N 316.788 4.183 0 50 DIAA C[C@H](O)c1ccc(Oc2ccc(F)cc2Br)cc1 35632034 MEPQPORBVBFQAO-VIFPVBQESA-N 311.150 4.434 0 50 DIAA CCCn1cc(-c2ccnc(N[C@@H](C)c3ccccc3)n2)c(C)n1 48308331 WMALXVLTYVUDGE-AWEZNQCLSA-N 321.428 4.232 0 50 DIAA Cc1ccc(C)c(N2CCN(Cc3cccc(Cl)c3)CC2)c1 55292355 OBUSXLPOILNOBN-UHFFFAOYSA-N 314.860 4.279 0 50 DIAA CC[C@H](C)COC(=O)c1ccccc1C(=O)OC[C@@H](C)CC 145491585 MZLKGKRQKLIVBS-KBPBESRZSA-N 306.402 4.092 0 50 DIAA CC(C)C[C@@H]1CCCCCN1C(=O)c1coc(CC2CC2)n1 193680258 OPULBQDWQXUTFP-HNNXBMFYSA-N 304.434 4.058 0 50 DIAA CC(C)c1cc(C(=O)N2CCCC[C@@H]2Cc2ccccc2)no1 241588042 OZCNQRCQXZSRMT-MRXNPFEDSA-N 312.413 4.035 0 50 DIAA Cc1ccc(OCCN2CCCC[C@@H]2c2ccccn2)c(C)c1 244719172 LYDXOJADMMSJED-LJQANCHMSA-N 310.441 4.304 0 50 DIAA CCOc1c(Br)cc(Cl)cc1Br 261494224 SDPLAFMAGSYHIR-UHFFFAOYSA-N 314.404 4.264 0 50 DIAA COC(=O)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1 328578974 CURITGCRDBAEIJ-UHFFFAOYSA-N 307.324 4.341 0 50 DIAA Cc1c(O)ccc(-c2ccc([C@H](C)N3CCOCC3)cc2)c1C 426726761 KWUQPUSWAKJYGX-INIZCTEOSA-N 311.425 4.069 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)O 1848443627 KAYYIYDHRSEWHR-ZKKYUWNRSA-N 320.473 4.091 0 50 DIAA Cc1cc(SCc2ccc(F)cc2)nc(-c2ccccn2)n1 1875287870 DNKQUJLTFDZZEU-UHFFFAOYSA-N 311.385 4.278 0 50 DIAA Clc1ccc([C@@H]2CCN(c3ccnc4cnccc34)C2)cc1 2325703717 IDAIIGGAOUQHDM-CQSZACIVSA-N 309.800 4.277 0 50 DIAA C[C@@H]1CCCC[C@@H]1Nc1ncnc2ccc(Br)cc12 140129 ZFIWOVALGLWODT-MFKMUULPSA-N 320.234 4.383 0 50 DIAA Clc1ccccc1[C@@H]1C[C@H](c2cccs2)Nc2ncnn21 222731 QOAMIYOJENZPKL-OLZOCXBDSA-N 316.817 4.139 0 50 DIAA O=C(CSc1cccc2cccnc12)Nc1ccc(F)cc1 317646 PHVVSGMZNLEHAV-UHFFFAOYSA-N 312.369 4.105 0 50 DIAA Cc1cccc(C)c1OCC(=O)Nc1ccc(C(F)(F)F)cc1 615548 GDXLZEGUGVQFFH-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA Cc1ccc(F)cc1NC(=O)c1c(-c2ccccc2)noc1C 618066 CTRWJELSCYXVLU-UHFFFAOYSA-N 310.328 4.350 0 50 DIAA COC(=O)[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 1397574 ORJDDJNWYJLTSK-INIZCTEOSA-N 316.784 4.178 0 50 DIAA CCCCC[C@@H](O)[C@@H](O)C/C=C\CCCCCCCC(=O)O 12496452 CQSLTKIXAJTQGA-GJGKEFFFSA-N 314.466 4.050 0 50 DIAA endogenous,in-man COc1ccc(C)cc1NC(=O)[C@H](C)SCc1ccccc1 16319473 TZECVEMPXLXJGZ-AWEZNQCLSA-N 315.438 4.264 0 50 DIAA CC(=O)Nc1ccc(C(=O)N(Cc2cccc(C)c2)C(C)C)cc1 55108326 IYBTYPLLPJRHHD-UHFFFAOYSA-N 324.424 4.004 0 50 DIAA CCCCN1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1 67883523 KQJAIXFRXOURBV-UHFFFAOYSA-N 317.454 4.424 0 50 DIAA CC(C)n1ccnc1[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1 95361205 NFBILJSQIMDUSO-OAHLLOKOSA-N 319.399 4.122 0 50 DIAA CC[C@H](C)n1ccc2c(C(=O)OC)cc(Br)cc21 139382290 JRSMPKFKNDUBAK-VIFPVBQESA-N 310.191 4.161 0 50 DIAA Fc1ccc(-c2nc(CN(Cc3ccccn3)C3CC3)co2)cc1 180872766 KFCKHIQLWYFURJ-UHFFFAOYSA-N 323.371 4.040 0 50 DIAA CCc1ccc(C(=O)N2CCCCC[C@@H]2c2cccc(F)c2)[nH]1 223679535 KOPYTHDNTJDAIQ-GOSISDBHSA-N 314.404 4.474 0 50 DIAA C[C@@H](c1ccncc1)N(C)Cc1ccc2cccc(Cl)c2n1 952985242 UKLYJGHBRMAYKL-ZDUSSCGKSA-N 311.816 4.476 0 50 DIAA Cc1cnc2cc(-c3ccc(CN4CCCCC4)cc3)ccn12 2325776968 SEWPPSBFOCCGNK-UHFFFAOYSA-N 305.425 4.296 0 50 DIAA Cc1cnc2ccccc2c1C(=O)N1CC[C@@]2(CCC2(C)C)C1 2325830017 XVEWHPHTUZEZIL-FQEVSTJZSA-N 308.425 4.196 0 50 DIAA Cc1cccc([C@@H](C)NC(=O)c2ccc3nnc(C)c(C)c3c2)c1 2325860723 QRVKNAVZFNWIST-OAHLLOKOSA-N 319.408 4.046 0 50 DIAA CCN(C(=O)c1ccc(SC)cc1OC)c1ccccc1 30861 YUJDYCJAKIEATI-UHFFFAOYSA-N 301.411 4.084 0 50 DIAA COc1cc(SC)ccc1C(=O)Nc1cc(C)ccc1C 372652 APPQXKHRYNMNKS-UHFFFAOYSA-N 301.411 4.286 0 50 DIAA CC(C)(C)c1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1 508197 ZCTSGZDYXWKIGF-KAMYIIQDSA-N 311.406 4.390 0 50 DIAA Cc1occc1C(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1 2532401 AOZCGDKRKLQNPG-UHFFFAOYSA-N 316.426 4.012 0 50 DIAA COc1cc(CNC2CCC(C(C)(C)C)CC2)cc(OC)c1 6761715 BUFZYPGXURBIOB-UHFFFAOYSA-N 305.462 4.398 0 50 DIAA FC(F)[C@H]1C[C@@H](C23CC4CC(CC(C4)C2)C3)Nc2ccnn21 13959423 PCGOCMMQQWNASN-BBFKJOKFSA-N 307.388 4.090 0 50 DIAA CCCCc1ccc(S(=O)(=O)Nc2ccc(F)cc2C)cc1 14224925 WZBOIBFWGLPFOB-UHFFFAOYSA-N 321.417 4.278 0 50 DIAA CC1CCC(N2CCN(Cc3ccccc3Cl)CC2)CC1 19788444 WENYKAWWULFQID-UHFFFAOYSA-N 306.881 4.036 0 50 DIAA C[C@@H](O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1 40456212 HRQDKQSJNOQZIC-LLVKDONJSA-N 305.337 4.173 0 50 DIAA COC1CCC(C(=O)N(Cc2ccccc2Cl)C(C)C)CC1 55413293 VKRYAPVVMXUSSG-UHFFFAOYSA-N 323.864 4.282 0 50 DIAA O=C(O)c1ncccc1-c1ccc(OCc2ccccc2)cc1 65349153 QMPVJJDRLXMTGS-UHFFFAOYSA-N 305.333 4.026 0 50 DIAA CC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(F)cc1Cl 67563344 FDXSEFHKNIZJMN-HNNXBMFYSA-N 306.768 4.097 0 50 DIAA Cc1ccc(C2CCCCC2)c(Oc2cnc(C(=O)O)cn2)c1 74934364 QRCNDJLNNRYICN-UHFFFAOYSA-N 312.369 4.323 0 50 DIAA Cc1coc(-c2ccc(C)c(N[C@H](C)c3nc(C4CC4)no3)c2)n1 160030466 AQGAYZUWPIYWRV-GFCCVEGCSA-N 324.384 4.392 0 50 DIAA CCC[C@H](C(=O)NCC1(c2ccccc2)CCC1)c1ccccn1 225798661 NGKCONZXUZZBLW-SFHVURJKSA-N 322.452 4.203 0 50 DIAA CCc1cc(CCCN[C@@H]2CCC[C@@H]2Cc2ccccc2)on1 242178859 XBMNZHBUKZOYRA-YLJYHZDGSA-N 312.457 4.171 0 50 DIAA CC1(C)C[C@@]1(C(=O)NCc1ccc2cc[nH]c2c1)c1ccccc1 244724550 MWGAUEBQYYCJAL-NRFANRHFSA-N 318.420 4.152 0 50 DIAA CC(C)(C)c1ccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)s1 262379795 YPKWTUGOWRUVQJ-YUELXQCFSA-N 321.486 4.263 0 50 DIAA Cc1ccc2ncc(-c3ccc(C(=O)N4CCCCC4)o3)cc2c1 426712828 VWFGHQLXDRWQME-UHFFFAOYSA-N 320.392 4.429 0 50 DIAA Cc1ccc(-c2nnc3n2CCCC[C@H]3C2CCOCC2)s1 1616038268 KPWBEMFEOWFNNW-AWEZNQCLSA-N 317.458 4.009 0 50 DIAA O=C(c1ccc(F)cc1)c1cccc(C(=O)c2ccc(F)cc2)c1 56995 PISLKPDKKIDMQT-UHFFFAOYSA-N 322.310 4.427 0 50 DIAA C[C@@H](O)c1nc2ccccc2n1Cc1ccc2ccccc2c1 99442 MFHUZKAIOOSYAR-CQSZACIVSA-N 302.377 4.291 0 50 DIAA Cc1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(C)c1 191335 OWTKRCQLQBMPJC-UHFFFAOYSA-N 320.175 4.411 0 50 DIAA CC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1 311101 IQPMMRNRUZCDGB-CQSZACIVSA-N 303.789 4.481 0 50 DIAA aggregator C[C@@H](O)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 317586 FVAWNWUGOCBOSE-SNVBAGLBSA-N 321.207 4.445 0 50 DIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1C 471688 KMRJOZXPUNKFFZ-MRXNPFEDSA-N 303.789 4.445 0 50 DIAA O=C(NCC(c1ccccc1)c1ccccc1)c1ccccc1 3846220 WAXQWMPXAGQXFX-UHFFFAOYSA-N 301.389 4.249 0 50 DIAA biogenic C[C@H]1C[C@H](OC(=O)NC(C(F)(F)F)C(F)(F)F)CC[C@H]1C 4099927 SZSOGTRGOFUSDT-GJMOJQLCSA-N 321.261 4.031 0 50 DIAA biogenic C[C@H]1CCCN(C2CCN(Cc3ccc(Cl)cc3)CC2)C1 4745827 SMHBTZLEMGRGHG-HNNXBMFYSA-N 306.881 4.036 0 50 DIAA O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl 22060327 VNQURRWYKFZKJZ-UHFFFAOYSA-N 312.152 4.070 0 50 DIAA biogenic,world COc1ccc(CC[C@H](C)NCc2cccc(Cl)c2)cc1 23282740 LESQVAZXTQEGBR-AWEZNQCLSA-N 303.833 4.460 0 50 DIAA COc1ccc(NCc2ccccc2C(F)(F)F)c(OC)c1 23283099 VEISALWRBWPVBF-UHFFFAOYSA-N 311.303 4.335 0 50 DIAA C[C@@H](c1cccc(-c2nccc3ncccc23)c1)N1CCCC1 65431534 BUUASUONKXFGFW-HNNXBMFYSA-N 303.409 4.454 0 50 DIAA C[C@@H](NC(=O)c1ccc(CCC(C)(C)O)cc1)C1=CCCCC1 72454241 OQDPSEVZWFMGCM-OAHLLOKOSA-N 315.457 4.009 0 50 DIAA COCCC[C@@H]1CCCCN1C(=O)Nc1ccc(SC)cc1 77471877 NDFXWCLRUBBFEW-HNNXBMFYSA-N 322.474 4.222 0 50 DIAA Cc1ccc([C@@H]2C[C@H](C)CCN2C(=O)Nc2ccncc2F)o1 120525367 IIJUKCXCQQZARI-ABAIWWIYSA-N 317.364 4.127 0 50 DIAA C=Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 170595908 ACPJJXGUNAMYGP-UHFFFAOYSA-N 305.299 4.278 0 50 DIAA Cc1ccccc1CNc1ccc(C(=O)Nc2cccnc2)cc1 170616117 WUOYSTBDZHHVBL-UHFFFAOYSA-N 317.392 4.254 0 50 DIAA CC[C@H](NC(=O)Nc1ccc2cc[nH]c2c1)c1nc(C)cs1 194303755 ZCUCWBBVPRFKST-ZDUSSCGKSA-N 314.414 4.206 0 50 DIAA C[C@@H](c1ccon1)N(C)Cc1ccc2cccc(Cl)c2n1 216252496 ZFGUTBFYNNXSKO-NSHDSACASA-N 301.777 4.069 0 50 DIAA CC(C)(C)c1cccnc1C(=O)N1CC[C@@H](c2ccccc2)C1 1875336478 GDJMSLAEBRYVBY-MRXNPFEDSA-N 308.425 4.009 0 50 DIAA Cc1nc(Cl)c(C(=O)N(C)c2ccccc2)c(C)c1Cl 111549 OQRRVCIEFJOKCK-UHFFFAOYSA-N 309.196 4.282 0 50 DIAA Cc1ccc(NC(=O)CCc2ccccc2)c(Br)c1 142445 ZVUFATGSOOQKRN-UHFFFAOYSA-N 318.214 4.329 0 50 DIAA FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCC2)n1 213169 RSNMKALYDFYCHF-UHFFFAOYSA-N 307.319 4.153 0 50 DIAA CCN(C(=O)c1ccc(Br)cc1)c1ccccc1C 245908 SIIIYUKCCPJNNZ-UHFFFAOYSA-N 318.214 4.424 0 50 DIAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCCC1 442806 LVVGDBFGOXDCOZ-UHFFFAOYSA-N 322.767 4.069 0 50 DIAA Cc1cc(C)c(OC[C@H](O)CNC(C)(C)CC(C)(C)C)c(C)c1 2451096 RPHSSDPQHQPIOG-QGZVFWFLSA-N 321.505 4.156 0 50 DIAA C[C@H]1CCCCN1c1ccc(NC(=O)c2ccccc2F)cc1 4865854 BWAKUJQKHLRTND-AWEZNQCLSA-N 312.388 4.457 0 50 DIAA O=C1CC(c2ccccc2)=NN1c1cc(Cl)ccc1Cl 4917622 PBWMTQIVWVZHNG-UHFFFAOYSA-N 305.164 4.134 0 50 DIAA FC(F)(F)c1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1 5044506 HQETUVZQDCXSCJ-CQSZACIVSA-N 308.328 4.402 0 50 DIAA CCc1ccc(NC(=O)c2c(N)sc3c2CCCC3)cc1 13746960 LCKPCSFSCSSXDQ-UHFFFAOYSA-N 300.427 4.024 0 50 DIAA CCCc1nccn1Cc1nc(-c2sccc2C)oc1C 67803782 XINVKGJMERIJFD-UHFFFAOYSA-N 301.415 4.217 0 50 DIAA CN(c1ccccc1)N1C(=O)[C@H](c2ccccc2)c2ccccc21 71767312 RIMRFRIWBMOQBD-HXUWFJFHSA-N 314.388 4.217 0 50 DIAA Cc1ccccc1[C@@H](C)CC(=O)N(Cc1ccncc1)C1CC1 116178956 PGQDEEMNLUTYDM-INIZCTEOSA-N 308.425 4.075 0 50 DIAA Cc1ccc(CN(C)Cc2sc(C)nc2C(F)(F)F)o1 183565570 SALUEFOHSHRGQY-UHFFFAOYSA-N 304.337 4.004 0 50 DIAA CO[C@@H]1CCC[C@H]1N[C@@H](C)CC(C)(C)c1c[nH]c2ccccc12 239527641 ATOQGYVKUHKFHI-GDIGMMSISA-N 314.473 4.381 0 50 DIAA COCc1ccc(NC(=O)Nc2ccc(Cl)cc2F)cc1 241837505 SKSHPGOHMPITHV-UHFFFAOYSA-N 308.740 4.270 0 50 DIAA CC(=O)c1ccc(Br)c(Cl)c1C(F)(F)F 263623634 JFCPNUBZTVMSHR-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CC(=O)c1ccc(C(=O)N2C[C@H](C(C)(C)C)c3ccccc32)[nH]1 331585199 MHYHXOPHJLCCKZ-AWEZNQCLSA-N 310.397 4.007 0 50 DIAA C[C@@H]1CCN(C(=O)Nc2cncc(F)c2)CC12CCCCC2 439611676 GTEKKJNZYZXLRU-CYBMUJFWSA-N 305.397 4.045 0 50 DIAA CC[C@H](Nc1cc(C)nc(-c2ccccc2O)n1)c1ccncc1 1704355717 WXOJRHNOYAWPHM-INIZCTEOSA-N 320.396 4.116 0 50 DIAA Cc1cc(Oc2ccccc2)nc(Sc2ccncc2F)n1 1875333890 OXDMTXVPWDLMAN-UHFFFAOYSA-N 313.357 4.263 0 50 DIAA Cc1ccc2c(Cl)c(C(=O)NCc3cccnc3)sc2c1 356038 AVGGXMQWEDJMQV-UHFFFAOYSA-N 316.813 4.188 0 50 DIAA COc1ccc2c(c1)N[C@]1(C)CCC3(SCCS3)[C@]21C 402402 VXBBLKRRLJYDGU-HUUCEWRRSA-N 307.484 4.107 0 50 DIAA CC1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1 559723 LDMQSZXCWWGEON-UHFFFAOYSA-N 312.388 4.314 0 50 DIAA C[C@H](O)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl 1926770 XSRQJQCUTJPEFK-JTQLQIEISA-N 321.207 4.445 0 50 DIAA CCCc1ccc(-c2c(C)sc(N)c2C(=O)OCC)cc1 2752755 QVJPHFBYPVFGBC-UHFFFAOYSA-N 303.427 4.435 0 50 DIAA C/C=C/c1ccc(OCCCN2CCC[C@H](C)C2)c(OC)c1 2823364 PZSOOIFECZNCKM-RRGWEWPQSA-N 303.446 4.229 0 50 DIAA COc1ccc(-c2oc3ncnc(N)c3c2-c2ccccc2)cc1 2870723 FXZGACQGWCUFQC-UHFFFAOYSA-N 317.348 4.148 0 50 DIAA O=c1oc2cc(OCc3cccc(F)c3)ccc2c2c1CCCC2 2929729 HSEROFKKHLTFRH-UHFFFAOYSA-N 324.351 4.390 0 50 DIAA CCc1cccc(C)c1NC(=O)c1cccc(OC)c1Cl 4542867 MNWIIZSUNKRYDL-UHFFFAOYSA-N 303.789 4.472 0 50 DIAA O=C(Nc1ccc(COCC(F)(F)F)cc1)C1CCCCC1 4841694 NWTIPQGOQPQRSR-UHFFFAOYSA-N 315.335 4.284 0 50 DIAA CCC[C@@H](NC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 17030724 CJSAMTFPNDYDLI-MUGCCGGLSA-N 301.430 4.395 0 50 DIAA CCc1nc(C)c(C(=O)N(CC)Cc2c(F)cccc2Cl)o1 97425584 RJSHCKKQHNXQDC-UHFFFAOYSA-N 324.783 4.000 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 101708795 QAPNWNUZRUXEPP-RVFOSREFSA-N 321.848 4.048 0 50 DIAA FC(F)(F)[C@@H]1CCC[C@@H](Nc2cccc(-c3nnc[nH]3)c2)C1 128761295 ODDSMVITLMKVER-DGCLKSJQSA-N 310.323 4.005 0 50 DIAA CCc1ccc2c(SC)c(C)n(C(=O)OC(C)(C)C)c2n1 261508520 UDXSMLZDIRAADU-UHFFFAOYSA-N 306.431 4.412 0 50 DIAA Fc1ccc(Br)c(Br)c1C(F)F 263623330 GPBMIVYOPFRRFT-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA COc1ccc(C(=O)Nc2sc(C)nc2-c2ccccc2)cc1 341675847 KXQDSDFFIKBFKS-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA Cc1nnc(-c2ccccc2NC[C@@H]2CCc3ccccc32)o1 1333632854 HZJHPFABXDSRKX-HNNXBMFYSA-N 305.381 4.187 0 50 DIAA Oc1cccnc1N[C@H](c1ccccc1)c1c[nH]c2ccccc12 1775971580 VQJIMNAKDWFMEM-LJQANCHMSA-N 315.376 4.470 0 50 DIAA FC1(F)C[C@@H]1Cn1ccnc1-c1cnc(-c2ccccc2)s1 1857702919 IMUJQGPYZNGSQU-GFCCVEGCSA-N 317.364 4.329 0 50 DIAA COc1ccc(-c2nc(-c3cccnc3)nn2C2CCCC2)cc1 1875322919 NORRXMPRADKLQG-UHFFFAOYSA-N 320.396 4.131 0 50 DIAA COc1ccc2[nH]c(CN3CC(C)(C)[C@H]3c3cccnc3)cc2c1 2325788667 VQZGBBZPXPZTJP-LJQANCHMSA-N 321.424 4.155 0 50 DIAA Cc1cc(OCC(=O)Nc2ccccc2F)cc(C)c1Cl 318814 CLVWDIPPFQWBSZ-UHFFFAOYSA-N 307.752 4.113 0 50 DIAA COc1ccc(CCC(=O)Nc2nc(C(C)(C)C)cs2)cc1 412630 GMDFXFBAGAVPJH-UHFFFAOYSA-N 318.442 4.021 0 50 DIAA COc1ccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)no2)cc1 423653 OBOIGDXCGGWOCQ-UHFFFAOYSA-N 322.364 4.219 0 50 DIAA CCN(CC)CCOCCOc1ccc(Cl)c2ccccc12 2896462 VRNFMFWOAQRBIL-UHFFFAOYSA-N 321.848 4.230 0 50 DIAA CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 3875356 ZDHCJEIGTNNEMY-XGXHKTLJSA-N 302.458 4.269 0 50 DIAA investigational COC(=O)c1ccsc1NC(=O)c1csc2ccccc12 4749770 HZSFXUJBNBQYEM-UHFFFAOYSA-N 317.391 4.002 0 50 DIAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 5223451 QGKQXZFZOIQFBI-UYEYMFBJSA-N 306.490 4.141 0 50 DIAA biogenic,in-man Cc1cccc(CC(=O)Nc2ccc(CN3CCCCC3)cc2)c1 6726621 QNQFVNVJTUTXMO-UHFFFAOYSA-N 322.452 4.162 0 50 DIAA CC(C)c1ccc(NC(=O)c2sc3ncccc3c2N)cc1 10010812 VUKXNOZYGWZEME-UHFFFAOYSA-N 311.410 4.254 0 50 DIAA Cc1ccsc1C(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 12299219 JRFAMGGBMCJQTD-OAHLLOKOSA-N 317.429 4.291 0 50 DIAA F[C@@H](C(F)(F)F)C(F)(F)Oc1ccc(Br)cc1 16082656 LSBKOCQVEBDITK-ZETCQYMHSA-N 323.030 4.321 0 50 DIAA COc1ccccc1CN(Cc1ccc2[nH]ccc2c1)C1CC1 55227216 YPIGRFRHOILKCB-UHFFFAOYSA-N 306.409 4.341 0 50 DIAA CCCCC[C@@H]1OC[C@@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C 137299134 PXYJMKXLGSFPLG-PTGCCPEKSA-N 308.462 4.363 0 50 DIAA CC(C)(C)O[C@@H]1CCN(C(=O)Nc2cccc3ccccc23)C1 170616514 CDWDAFOFPMKTNJ-OAHLLOKOSA-N 312.413 4.261 0 50 DIAA O=C(Nc1cnn(-c2ccccc2)c1)N1CCC2(CCCCC2)C1 173558967 OGJMZNFLPBBKKU-UHFFFAOYSA-N 324.428 4.060 0 50 DIAA C[C@@]1(C(=O)Nc2ccc(O)cc2Cl)CCCc2ccccc21 616942244 WEOJEEBZTQEQIV-GOSISDBHSA-N 315.800 4.278 0 50 DIAA O[C@@H]1CCC[C@]12CCCN(c1ccnc3cc(Cl)ccc13)C2 1704336809 QFLLGNRGAGVWPD-QZTJIDSGSA-N 316.832 4.020 0 50 DIAA CCOc1ccc(NC(=O)COc2cccc3ccccc23)cc1 38565 MTBYJHWKNOCXDJ-UHFFFAOYSA-N 321.376 4.256 0 50 DIAA CC(=O)c1c(C(C)=O)c(C)n(-c2ccc3ncccc3c2)c1C 313037 GLDLPAALHSAAPR-UHFFFAOYSA-N 306.365 4.048 0 50 DIAA CC[C@H]1C[C@@](C)(c2csc(Nc3ccccc3)n2)OC1=O 345961 SWTBNNNBHYZFID-ZBEGNZNMSA-N 302.399 4.075 0 50 DIAA COc1ccccc1NC(=O)Nc1ccc(Cl)cc1OC 398421 OCSHDNAEGCZIOF-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA O=C1OC(c2ccccc2)(c2ccccc2)Cc2ccccc21 1632665 OXKYDSBSPQCICV-UHFFFAOYSA-N 300.357 4.343 0 50 DIAA CCCOc1ccc(/C=C/C(=O)N2CCCc3ccccc32)cc1 1778088 FXACTVMDWYSOEC-SDNWHVSQSA-N 321.420 4.468 0 50 DIAA Nc1cc(-c2ccccc2Cl)nn1-c1ccc(Cl)cc1 2532551 HXLJKPHHLZAYQO-UHFFFAOYSA-N 304.180 4.428 0 50 DIAA Cc1ccc(Cn2nc(C)c(NC(=O)c3ccc(C)o3)c2C)cc1 2760275 QQUAVRMFKZVPIK-UHFFFAOYSA-N 323.396 4.010 0 50 DIAA CC(C)(C)c1cccc(OCCCSc2ncccn2)c1 2845372 KPRWQMMRVOVZEP-UHFFFAOYSA-N 302.443 4.335 0 50 DIAA C[C@H]1CCCCN1C(=O)c1cc(-c2ccc(Cl)cc2)on1 3907669 XCZNYJJDLLTUSX-NSHDSACASA-N 304.777 4.010 0 50 DIAA FC(F)(F)c1ccc([C@H]2NN=C(c3ccccc3)S2)cc1 5044505 HQETUVZQDCXSCJ-AWEZNQCLSA-N 308.328 4.402 0 50 DIAA Cc1ccc2c(C)c(C(=O)N(C)[C@@H](C)c3ccon3)oc2c1C 12208513 VCEBMVZKQCZQGT-ZDUSSCGKSA-N 312.369 4.179 0 50 DIAA COc1ccc(-n2cnc3ccc(C)c4nc(C)cc2c34)cc1 22078744 IHULBSLMGMHFLA-UHFFFAOYSA-N 303.365 4.199 0 50 DIAA CN(Cc1ccc(Cl)c(Cl)c1)C[C@H](O)c1ccccc1 23279920 SMLAUWGKCMEACW-INIZCTEOSA-N 310.224 4.159 0 50 DIAA O=C(C[C@H](c1ccccc1)c1ccco1)N1C[C@H]2CC=CC[C@H]2C1 65384603 BJEPAWQDSMEGMK-CEXWTWQISA-N 321.420 4.226 0 50 DIAA O=C1C[C@@H](c2ccccc2Cl)c2cnn(C3CCCC3)c2N1 72117273 BPBXCIRWGQEJKM-ZDUSSCGKSA-N 315.804 4.126 0 50 DIAA c1ccc([C@H]2CCCCN2Cc2c[nH]c(CC3CCCC3)n2)nc1 72124173 GJLDSBOSCCPFLH-LJQANCHMSA-N 324.472 4.265 0 50 DIAA COCc1[nH]nc(C)c1-c1ccc([C@@H](C)N2CCCCC2)cc1 96148704 AQVBMFMSSNIPRM-OAHLLOKOSA-N 313.445 4.078 0 50 DIAA COC(=O)c1cc(OC)cc(-c2cc(Cl)cc(Cl)c2)c1 97757322 WAWSOPGZNVDLCT-UHFFFAOYSA-N 311.164 4.456 0 50 DIAA CC[C@@H](C)n1ccc2c(C(=O)OC)cc(Br)cc21 139382208 JRSMPKFKNDUBAK-SECBINFHSA-N 310.191 4.161 0 50 DIAA Fc1ccc2ncnc(NCCc3nc4ccccc4s3)c2c1 170591491 QGEXXDWRDVWJAY-UHFFFAOYSA-N 324.384 4.033 0 50 DIAA CC[C@H](Nc1ccc2c(c1)NC(=O)CC2)c1ccc(F)cc1F 174192035 CZTLBGCWPIGJKR-INIZCTEOSA-N 316.351 4.413 0 50 DIAA CO[C@H](C)c1noc(CN2CCCCC[C@@H]2C2CCCCC2)n1 225441857 MTLLZKJLYUGEKB-GDBMZVCRSA-N 321.465 4.102 0 50 DIAA CCCOc1cncc(-c2cnc3[nH]cc(C(=O)C4CC4)c3c2)c1 629734454 PSDIWDDXXXWCBR-UHFFFAOYSA-N 321.380 4.006 0 50 DIAA CC[C@@]12C[C@@H]1CN(C(=O)c1cccc(-c3ccc(OC)cc3)c1)C2 1772808624 WIYOGCZQFIHUSI-NQIIRXRSSA-N 321.420 4.234 0 50 DIAA FC(F)(F)c1cc(Nc2ccccc2)nc(-c2ccccn2)n1 1391106 CHACNMTZSNLFAT-UHFFFAOYSA-N 316.286 4.301 0 50 DIAA Cc1ccc(S[C@@H](C)C(=O)NCCCc2ccccc2)cc1 4832923 WJISPZQFZBBMMC-INIZCTEOSA-N 313.466 4.225 0 50 DIAA CC(=O)Nc1ccccc1/C=C/c1ccc2c(C)ccc(O)c2n1 4990064 UDPDZUOFMXSVGK-CMDGGOBGSA-N 318.376 4.378 0 50 DIAA biogenic C[C@@H]1CC(=O)c2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1 9328975 XXGQHSSAOZBHJU-VIFPVBQESA-N 321.302 4.004 0 50 DIAA O=Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 12336307 PDNCREKLEIAJBY-UHFFFAOYSA-N 301.651 4.359 0 50 DIAA FC1(F)[C@](F)(Cl)[C@](F)(Cl)[C@@](F)(Cl)[C@]1(F)Cl 63148484 SQOAFOCEKCANLU-LLEIAEIESA-N 315.855 4.254 0 50 DIAA in-vitro CC(=O)Nc1ccc(SCCCOCc2ccccc2)cc1 170594939 FSDCIDPEUSEMNR-UHFFFAOYSA-N 315.438 4.344 0 50 DIAA CC(C)[C@@H](Nc1ccc2nnc(C(C)(C)C)n2n1)c1ccccc1 302251113 AMLZKVDIUCWPPY-QGZVFWFLSA-N 323.444 4.231 0 50 DIAA Cc1cc(C)c(C(=O)N(C(C)C)[C@H]2CCCc3cccnc32)o1 367191455 MFMOEYJXDBXOIY-INIZCTEOSA-N 312.413 4.220 0 50 DIAA O=C(NCc1ccco1)c1cc(-c2ccco2)nc2ccccc12 46833 YMEWTXHQXAOXOF-UHFFFAOYSA-N 318.332 4.018 0 50 DIAA CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2ccc(C)cc2c1 227446 QGDIYIHLJAVATH-QGZVFWFLSA-N 317.454 4.101 0 50 DIAA CC(C)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 318800 TTXFZGYFPWMPBL-UHFFFAOYSA-N 309.818 4.264 0 50 DIAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(F)cc1 359077 QYRHHBNLGKZYGT-ZDUSSCGKSA-N 301.361 4.357 0 50 DIAA CCc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1 453958 PRNCLRHJGNYQIB-UHFFFAOYSA-N 324.405 4.122 0 50 DIAA Cc1nn(-c2ncc(Cl)cc2Cl)c(N)c1-c1ccccc1 1425525 HYLKNJXJKWBOEN-UHFFFAOYSA-N 319.195 4.132 0 50 DIAA O=C(NC1CCCCCC1)C1CCN(CC2CCCCC2)CC1 4675732 WXZQHLVRHWSIHJ-UHFFFAOYSA-N 320.521 4.118 0 50 DIAA c1ccc(Cn2c(NCc3ccccn3)nc3ccccc32)cc1 6110522 BOWMCSHKWFSTMZ-UHFFFAOYSA-N 314.392 4.092 0 50 DIAA C[C@H](NC(=O)c1cc2c(s1)CCCCCC2)c1ccncc1 7184620 UUTUKLVEVXYMHC-ZDUSSCGKSA-N 314.454 4.293 0 50 DIAA C[C@@H]1CCC[C@H](N2CCN(Cc3cccc(Cl)c3)CC2)C1 19831644 NIRUOPOIPAZYMS-QAPCUYQASA-N 306.881 4.036 0 50 DIAA CN(Cc1c(Cl)cccc1Cl)C[C@H](O)c1ccccc1 23280805 WWWWGISDIGKKEN-INIZCTEOSA-N 310.224 4.159 0 50 DIAA O=C([C@H]1CC=CCC1)N(Cc1ccccc1)Cc1nccs1 55244344 NSKVQCBWVGMOID-INIZCTEOSA-N 312.438 4.028 0 50 DIAA O=C(CCC1CC1)N1CCC[C@]2(C=Cc3ccccc3O2)CC1 65488073 JQIPNUUPITVSRL-FQEVSTJZSA-N 311.425 4.034 0 50 DIAA CN(Cc1cc(-c2ccncc2)no1)Cc1cc2ccccc2o1 72121688 IKQRHBQDAGZRQR-UHFFFAOYSA-N 319.364 4.115 0 50 DIAA COc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1 91692989 XKNXVRHDVZGFOC-UHFFFAOYSA-N 323.030 4.495 0 50 DIAA in-vitro CCOC[C@@H]1CCCN1C(=O)Nc1cccc(-c2ccccc2)c1 95529520 LAORTXHWEWNHFZ-IBGZPJMESA-N 324.424 4.386 0 50 DIAA Cc1sc(CCNC(=O)c2ccccc2)nc1-c1ccccc1 173025062 CPDDQBSGOHOOFP-UHFFFAOYSA-N 322.433 4.091 0 50 DIAA Cc1ccc(Cl)c(NC(=O)N2CCC(C(F)(F)F)CC2)c1 178247489 DOBUDGHWIOCSCT-UHFFFAOYSA-N 320.742 4.455 0 50 DIAA Cc1nccnc1CN1C[C@@H](c2ccccc2)Cc2ccccc21 1875360563 IMAOJRIAEJSCCP-IBGZPJMESA-N 315.420 4.132 0 50 DIAA COC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 67196 KQEHZUVOWJBMRR-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA Cc1cccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)c1 108990 AGTAXLAUUYCZHR-UHFFFAOYSA-N 311.410 4.056 0 50 DIAA Cc1ccc(NC(=O)Cn2c(C)c(C=O)c3ccccc32)c(C)c1 310383 LVTYUMDPDAHPRL-UHFFFAOYSA-N 320.392 4.018 0 50 DIAA CCc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)cc1 423648 HVIDCTYCQXPIPD-UHFFFAOYSA-N 322.364 4.165 0 50 DIAA Cc1ccc(C2(c3ccc(C)cc3)C[C@@H]2C(=O)NC(C)C)cc1 1191872 FXGMNGSIOPLTGN-LJQANCHMSA-N 307.437 4.134 0 50 DIAA Cc1ccc(CN2CCC[C@H](C(=O)c3sccc3C)C2)o1 11844637 CCGHXJYGRJEMJW-AWEZNQCLSA-N 303.427 4.053 0 50 DIAA Fc1ccc(Br)c(SCCc2ccccn2)c1 22204495 NHCXOCVYUVWXIQ-UHFFFAOYSA-N 312.207 4.318 0 50 DIAA Cc1cc(C(F)(F)F)c2c(N)c(-c3ccncc3)sc2n1 36359284 OMRPLLZBGJJSST-UHFFFAOYSA-N 309.316 4.268 0 50 DIAA CC[C@@H](C)N(Cc1ccccc1F)C(=O)c1ccc(COC)o1 55343622 LTZDPBZAMUHLTH-CYBMUJFWSA-N 319.376 4.006 0 50 DIAA Cc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccccc1)N2 100716839 SPIXOTSRPGALIZ-KRWDZBQOSA-N 322.799 4.296 0 50 DIAA Fc1ccc(Br)cc1-c1cc(Cl)nc(Cl)n1 132277869 XREUWWFYPBYSHD-UHFFFAOYSA-N 321.964 4.352 0 50 DIAA CCC(CC)CNC(=O)c1sc(-c2cccs2)nc1C 134365921 RPYVYLOATCGWAK-UHFFFAOYSA-N 308.472 4.346 0 50 DIAA CC1(C)CCN(C(=O)c2coc3c2C(=O)CCC3)c2ccccc21 333678366 KMXKMJWMRBBDAQ-UHFFFAOYSA-N 323.392 4.127 0 50 DIAA c1ccc([C@H](CC2CCC2)N[C@H]2COCc3ncccc32)cc1 888101080 YQDUKRNXPURFRL-ICSRJNTNSA-N 308.425 4.174 0 50 DIAA Cc1nc2cc(Oc3cc4ccccc4n(C)c3=O)ccc2s1 1800411414 JNCFUGMHNWXDIL-UHFFFAOYSA-N 322.389 4.249 0 50 DIAA Cc1occc1CN(C)C(=O)c1cccc2c1ccn2C(C)C 1875343600 OFFDGPPNDKCVGF-UHFFFAOYSA-N 310.397 4.396 0 50 DIAA Cc1ccc([C@@H](O)c2cncc(-c3ccc4n[nH]cc4c3)c2)cc1 2325864918 FPHATKQIEHIKRG-HXUWFJFHSA-N 315.376 4.015 0 50 DIAA Cc1ccc(C(=O)NC(=S)Nc2cccc3ccccc23)cc1 309406 AOAYQWWRUGUONH-UHFFFAOYSA-N 320.417 4.275 0 50 DIAA Cc1ccccc1-c1noc(-c2ccc(Br)cc2)n1 341474 FRTRSHBTDKMUPL-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA CCc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1 452630 MYDWXLRITXQQLT-UHFFFAOYSA-N 318.829 4.029 0 50 DIAA Cn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1 1804635 AWFPJHTXYCZCLP-WEVVVXLNSA-N 313.451 4.349 0 50 DIAA FC(F)(F)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccnn12 4652232 PAMJYOLHRIDEGE-UHFFFAOYSA-N 321.346 4.216 0 50 DIAA CC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)N2CCCCC2)C1 5902066 UXISAUWIIAZMLX-GFCCVEGCSA-N 320.502 4.107 0 50 DIAA Cc1cccc(-c2nc(CNC(=O)CC(C)(C)C)cs2)c1 6742163 SMZIZQOYDWFZRD-UHFFFAOYSA-N 302.443 4.171 0 50 DIAA CCCc1ccc2oc(C(=O)NCCc3cccnc3)c(C)c2c1 12431455 LBUZSXNNRDNOBT-UHFFFAOYSA-N 322.408 4.061 0 50 DIAA c1ccc([C@H]2CN(Cc3ccoc3)Cc3ccccc3O2)cc1 14885116 JQEWCUKOQCEXTQ-HXUWFJFHSA-N 305.377 4.416 0 50 DIAA CCCSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1 16285741 YTGAGCLUIHWJLN-UHFFFAOYSA-N 324.453 4.448 0 50 DIAA Cc1cc(OCCCCN2C[C@H](C)O[C@@H](C)C2)cc(C(C)C)c1 20166868 GTFXIXHZLGHJRL-ROUUACIJSA-N 319.489 4.387 0 50 DIAA O=C(NCc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2 20457886 RZNQQSUYVZELEJ-UHFFFAOYSA-N 300.789 4.150 0 50 DIAA Cc1ccc(Cl)c(-c2nccn2Cc2ccccn2)c1F 67432215 UTUYGPDRCNLSAJ-UHFFFAOYSA-N 301.752 4.094 0 50 DIAA COc1cc(Cl)cc(OC)c1-c1cccc2c(N)ccnc12 96142091 MHVGPRIVWLEOMF-UHFFFAOYSA-N 314.772 4.155 0 50 DIAA Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc[nH]2)ccc1F 102771839 LOFWGWJVTBSFKO-MUJYYYPQSA-N 312.388 4.013 0 50 DIAA Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 144798033 OIDIFCINLNNUKU-UHFFFAOYSA-N 320.179 4.132 0 50 DIAA in-vitro O=C(O)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1 168868064 YUPKNTFJGUKTJO-UHFFFAOYSA-N 319.282 4.407 0 50 DIAA FC(F)(F)c1ccccc1[C@@H](NCc1ccon1)C(F)(F)F 183346637 XEAKWASHSKISDA-LLVKDONJSA-N 324.224 4.087 0 50 DIAA COc1ccc(CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 199656 YILIQFRMYLRBJJ-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA biogenic Cc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1 203209 AGCMNVXEQKFLBR-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA in-vitro Cc1cc(C)c(OCC(=O)Nc2ccccc2Cl)c(C)c1 315721 QYZYMWSSTOMSFP-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA COc1ccc(-c2cc(C(=O)O)c3cccc(Cl)c3n2)cc1 2549352 OOAGKEQGSBZWNV-UHFFFAOYSA-N 313.740 4.262 0 50 DIAA CCCCC1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 2866564 BFHLVOPMBVDQLU-UHFFFAOYSA-N 317.429 4.028 0 50 DIAA aggregator CC(C)c1cc(C(=O)N(Cc2ccco2)[C@H](C)C(C)C)no1 55167474 GKPVBLQUCKOYOP-CYBMUJFWSA-N 304.390 4.078 0 50 DIAA Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1 144944420 IJGQJSMRACUEMU-UHFFFAOYSA-N 320.179 4.132 0 50 DIAA in-vitro O=C(O)c1ccc(CN2CC[C@H](c3ccc(Cl)cc3)C2)cc1 263566513 GCRBKKAXKIQGLV-INIZCTEOSA-N 315.800 4.028 0 50 DIAA Cc1[nH]nc(C(F)F)c1NC(=O)c1ccc(C(C)(C)C)s1 272485771 SHYRJOLCVVOMQB-UHFFFAOYSA-N 313.373 4.267 0 50 DIAA CC[C@@H](Nc1cc(-c2nc(C)no2)ccn1)c1cccs1 364236707 XGPRZSDBUSRCRX-GFCCVEGCSA-N 300.387 4.065 0 50 DIAA CC(=O)c1c[nH]c2ccc(-c3ccc(C4(O)CCC4)cc3)cc12 863977545 DIEQFTSEWDXIKH-UHFFFAOYSA-N 305.377 4.409 0 50 DIAA Cc1c(C(=O)N[C@H]2CCCc3cnccc32)oc2c(F)cccc12 889276202 IDFFUNZXDZQGRE-INIZCTEOSA-N 324.355 4.083 0 50 DIAA Cc1cnn(C2CCCC2)c1NC(=O)c1csc(C(C)C)n1 1529095765 XEWWMZYXMXSLEF-UHFFFAOYSA-N 318.446 4.139 0 50 DIAA Nc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1 1848350117 JVODNHZESHSUJN-UHFFFAOYSA-N 318.405 4.190 0 50 DIAA CCn1ncc(-c2cnc3[nH]cc(Cc4ccccc4)c3c2)c1F 2325822902 VLSKFSUFZRASSZ-UHFFFAOYSA-N 320.371 4.176 0 50 DIAA CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1N 137149 CVICNZAIGJEBRL-UHFFFAOYSA-N 303.427 4.472 0 50 DIAA in-vitro COc1ccc(Cl)cc1NC(=O)OCc1ccc(F)cc1 397756 MMJFXCODQJNOPL-UHFFFAOYSA-N 309.724 4.236 0 50 DIAA Cc1ccc(CSc2nnc(-c3cccs3)n2C)cc1 531428 MXFOCXHIGYAOQP-UHFFFAOYSA-N 301.440 4.144 0 50 DIAA COc1ccc(C(=O)N[C@H](c2ccccc2)C2CCCC2)cc1 621712 NHIDVOMIDNNKOV-LJQANCHMSA-N 309.409 4.357 0 50 DIAA CC(=O)Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1 1236773 GZZGDUGQEWMYGN-UHFFFAOYSA-N 314.724 4.039 0 50 DIAA biogenic CCCOc1nnc(-c2ccc(OCC)cc2)c2ccccc12 2220704 UPZTZZYOMVTJBR-UHFFFAOYSA-N 308.381 4.484 0 50 DIAA O=Cc1ccc(COc2ccc(Br)cc2Cl)o1 2578427 FRTHNPVVIYLESX-UHFFFAOYSA-N 315.550 4.087 0 50 DIAA COc1cc(SC)ccc1C(=O)N[C@@H](C)CCCC(C)C 2990839 HUVTWJOKQBGTGW-ZDUSSCGKSA-N 309.475 4.362 0 50 DIAA O=C(Cc1nc2ccccc2s1)Nc1ccc(Cl)cc1 3278075 LENBBBAUQPOLJK-UHFFFAOYSA-N 302.786 4.131 0 50 DIAA O=C(CCc1cccc(F)c1)Nc1ccccc1C(F)(F)F 4541932 JBMHPALDGKSBHE-UHFFFAOYSA-N 311.278 4.416 0 50 DIAA COc1ccc(NC(=O)/C=C/c2cccc(OC)c2Cl)cc1 4542750 LSASMZMYWSQSAR-IZZDOVSWSA-N 317.772 4.009 0 50 DIAA c1ccc(C2CCC(NCCc3ccc4c(c3)OCO4)CC2)cc1 5682222 TVIYCTSNCRRFAT-UHFFFAOYSA-N 323.436 4.274 0 50 DIAA CCOc1ccc2nc(C)c(CN3CCCCCC3)c(O)c2c1 8713984 QLNLBAZPWDVCGH-UHFFFAOYSA-N 314.429 4.024 0 50 DIAA Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 34053058 YHGHRIAZABSSGB-DFNIBXOVSA-N 324.472 4.078 0 50 DIAA Cc1ccc([C@H](C)Cc2c(-c3ccccc3)ncn2CCCO)o1 65380624 LWRCYEKAAYHMKS-OAHLLOKOSA-N 324.424 4.180 0 50 DIAA CCc1nn2c(-c3ccccn3)ccnc2c1-c1ccccc1 72119128 FRASHOVPPCNCAZ-UHFFFAOYSA-N 300.365 4.021 0 50 DIAA CC[C@H](Nc1nc(C(C)C)nc2c1cnn2C)c1ccccc1 72149656 BVGXVFUZKVDCPE-HNNXBMFYSA-N 309.417 4.050 0 50 DIAA Cc1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 239309185 HGMFBLPKHROMTQ-QXAKKESOSA-N 319.404 4.068 0 50 DIAA CC(=O)N[C@@H]1C[C@H](CC(C)C)O[C@H](c2ccc(Cl)cc2)C1 253488852 CAROBMYFUXJONT-IKGGRYGDSA-N 309.837 4.111 0 50 DIAA Nc1sc2c(c1-c1nc(-c3ccc(F)cc3)no1)CCCC2 386224445 PFAFXODGYHBVOM-UHFFFAOYSA-N 315.373 4.065 0 50 DIAA O=C(c1ccc2cccc(Cl)c2n1)N1CCC2(CCCC2)C1 426477621 AXGGFXLMFOTTRS-UHFFFAOYSA-N 314.816 4.295 0 50 DIAA Cc1ncsc1CN(C)C[C@]1(c2ccccc2)CC1(C)C 1529162074 UJAQRLOOPRRDOF-SFHVURJKSA-N 300.471 4.251 0 50 DIAA Clc1ccc(Oc2ccc(NC[C@H]3[C@@H]4COC[C@H]34)cc2)cc1 2325863272 CDSDUCXBDXPATA-NNZMDNLPSA-N 315.800 4.437 0 50 DIAA COc1ccc2c(NCCC3SCCS3)cc(C)nc2c1 2325874425 MJDLEMQOQXLJCQ-UHFFFAOYSA-N 320.483 4.160 0 50 DIAA COc1ccc(NC(=O)c2ccc(Cl)cc2)c2ncccc12 190019 FUDGPWXRWMEOIL-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA CCCC(=O)Nc1ccc2oc(-c3ccc(OC)cc3)nc2c1 1204272 WOEDCHBEEGNNMY-UHFFFAOYSA-N 310.353 4.242 0 50 DIAA COCCSc1ccccc1C(=O)Nc1cc(C)cc(C)c1 2865276 MHTAAZFSKJMLLM-UHFFFAOYSA-N 315.438 4.294 0 50 DIAA Brc1ccc(OCCCCCN2CCCC2)cc1 2885580 LIRLITYHVMOSEB-UHFFFAOYSA-N 312.251 4.094 0 50 DIAA Cc1nnc(SCC(=O)c2ccc(Cl)cc2Cl)s1 2939737 PEGVIGKPFNQINP-UHFFFAOYSA-N 319.238 4.128 0 50 DIAA O=C(CSc1ccccc1)Nc1ccc(OC(F)F)cc1 3523634 BVHZJPRSOJDLDM-UHFFFAOYSA-N 309.337 4.019 0 50 DIAA CC[C@]1(c2ccccc2)N=C(S)N(c2ccc(C)c(C)c2)N1 13521633 VNHWKVLJCWGPDC-SFHVURJKSA-N 311.454 4.177 0 50 DIAA Cc1cccc([C@@H]2CCCN2C(=O)c2cc(-c3ccco3)on2)c1 15835864 SFMHHRYXEMCQRI-INIZCTEOSA-N 322.364 4.220 0 50 DIAA COc1cccc([C@H]2CCCCN2CCc2c(C)noc2C)c1 20205225 CPGRFJGSNWZUNQ-LJQANCHMSA-N 314.429 4.070 0 50 DIAA CN1CCC(n2ccnc2-c2ccccc2-c2ccccc2)CC1 71761408 JNUMWBLUDDSHMZ-UHFFFAOYSA-N 317.436 4.484 0 50 DIAA O=C(N[C@H](CCCO)c1ccccc1)c1ccc(C2CCC2)cc1 189487787 ZXYZLQKOMIGDCC-HXUWFJFHSA-N 323.436 4.198 0 50 DIAA O=C(c1noc2c1CCCCC2)N1CCCC[C@H]2CCCC[C@H]21 240756956 HVROPIAPQONISQ-GDBMZVCRSA-N 316.445 4.128 0 50 DIAA Cn1ccc2cc(CN3CCCC[C@@H]3c3nccs3)ccc21 825640421 YRJULZXRAYGOKI-QGZVFWFLSA-N 311.454 4.362 0 50 DIAA Cc1ncc([C@H](C)NC(=O)C2(CCc3ccccc3)CC2)s1 828078161 SLWZRAKKSQCOSJ-ZDUSSCGKSA-N 314.454 4.042 0 50 DIAA CCc1ccc([C@H]2CCCCCN2Cc2ccn3ncnc3c2)o1 1775998567 YXUYOYYGIBTYHY-QGZVFWFLSA-N 324.428 4.002 0 50 DIAA Cc1cc2c(s1)CC[C@H]2NCc1c[nH]nc1-c1ccccc1 2325777802 GRBVUZARPZBIQL-MRXNPFEDSA-N 309.438 4.224 0 50 DIAA COc1c(C)cc(Nc2cc(Cl)ccc2C(=O)O)cc1C 2356156233 XZOHJNIGMWBZEL-UHFFFAOYSA-N 305.761 4.407 0 50 DIAA COc1cc(C)c(NC(=O)Cc2ccc(F)cc2)cc1C(C)C 91295 GQFDQJGVBXBQJY-UHFFFAOYSA-N 315.388 4.447 0 50 DIAA CC(C)=CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 145689 DTBUSQPPQOOWDD-UHFFFAOYSA-N 313.784 4.476 0 50 DIAA CCc1cc2c(SCC(=O)c3cccs3)ncnc2s1 236986 FYACVTKOHSCYNY-UHFFFAOYSA-N 320.464 4.290 0 50 DIAA aggregator COc1ccc([C@@H]2S[C@H](C)C(=O)N2c2ccc(C)cc2)cc1 255911 IHMXFFJUMJWKHB-ACJLOTCBSA-N 313.422 4.171 0 50 DIAA COc1ccc(C)cc1NC(=O)Nc1ccc(SC)cc1 399722 VZCFYCVRGUQYLS-UHFFFAOYSA-N 302.399 4.370 0 50 DIAA O=C(/C=C/c1cc(Br)cs1)Nc1ccccc1 443059 RZTQYHCNBUHJNC-VOTSOKGWSA-N 308.200 4.163 0 50 DIAA COc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1OC(C)C 477132 BIQRHPOQLWJMIT-UHFFFAOYSA-N 319.788 4.388 0 50 DIAA COc1ccc([C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 5028113 FXCMJSJQHHHLPX-XXWNAHEMSA-N 313.441 4.089 0 50 DIAA COc1ccc(C)cc1NC(=O)[C@@H](C)Oc1ccccc1Cl 13709741 KLUHZDOPUHLLQE-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA CCOC(=O)/C(C)=C\Nc1ccc(Cl)c(C(F)(F)F)c1 16184119 XVEHZBHRQLBNNK-FPLPWBNLSA-N 307.699 4.238 0 50 DIAA CC(=O)N(C)c1cccc(NC(=O)c2ccc(C(C)C)cc2)c1 44821955 MRFOJOILNXNTKY-UHFFFAOYSA-N 310.397 4.045 0 50 DIAA Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C 143696294 BDVDXNYOCBUMNP-UHFFFAOYSA-N 322.746 4.314 0 50 DIAA in-vitro c1cnc2ccc(OCc3csc([C@@H]4CCCO4)n3)cc2c1 153170523 UJGXZWMFSPKZSS-INIZCTEOSA-N 312.394 4.122 0 50 DIAA O=C(c1coc(C2CCC2)n1)N1CCCC[C@@H]2CCCC[C@@H]21 252494209 NOLQXQMHNAGDKO-BBRMVZONSA-N 302.418 4.127 0 50 DIAA Cc1cnc([C@H](C)N2CC=C(c3ccc(Cl)cc3)CC2)cn1 328596289 CMJUEQBEJRVHHU-AWEZNQCLSA-N 313.832 4.289 0 50 DIAA CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1 823766028 SDPUJZCHSFLDDN-DAXOMENPSA-N 314.256 4.291 0 50 DIAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C(F)(F)F 81347 YSPSEORQLFGKCQ-UHFFFAOYSA-N 322.311 4.464 0 50 DIAA COc1ccccc1C(=O)Nc1ccc(-c2csc(C)n2)cc1 169508 YJMNWXBGGLKGQK-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(Cl)cc1 175387 LGZJELMGGFSAEW-UHFFFAOYSA-N 307.736 4.294 0 50 DIAA O=C(Nc1ccccc1)c1ccc(NC(=O)c2cccs2)cc1 233223 OMMZRKVBFHWQIK-UHFFFAOYSA-N 322.389 4.253 0 50 DIAA COc1ccc(Oc2c(Cl)c(C)[n+]([O-])c(C)c2Cl)cc1 407499 UKQLTYNWYNXVGD-UHFFFAOYSA-N 314.168 4.045 0 50 DIAA CCc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)cc1 433144 LTUWBPQFCSDMLS-UHFFFAOYSA-N 316.404 4.356 0 50 DIAA COc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2C)cc1 514422 SZTJJANUFCDKIH-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA biogenic CCCCOc1ccc(Cl)cc1CSc1nc(C)n[nH]1 6359693 JXXAJRDJCSEMQO-UHFFFAOYSA-N 311.838 4.238 0 50 DIAA CCn1c([C@@H](C)Oc2ccc(Cl)cc2Cl)n[nH]c1=S 17054487 UBDOXXWEGROOKO-SSDOTTSWSA-N 318.229 4.407 0 50 DIAA CCN(C(=O)c1ccc2oc(C)cc2c1)[C@@H]1CCOC(C)(C)C1 65373155 YFKCWSBTTUIGQU-MRXNPFEDSA-N 315.413 4.161 0 50 DIAA OCCCn1cnc(-c2ccccc2)c1-c1cc2ccccc2o1 65407968 WSIOJTGFQVULGO-UHFFFAOYSA-N 318.376 4.346 0 50 DIAA C[C@H](CCn1cccn1)n1ccnc1-c1ccc2occc2c1 71422332 CDMLSCWOFNZLEQ-CQSZACIVSA-N 306.369 4.144 0 50 DIAA COCCC[C@H]1CCCCN1C(=O)Nc1ccc(SC)cc1 77471880 NDFXWCLRUBBFEW-OAHLLOKOSA-N 322.474 4.222 0 50 DIAA CCCCc1ncc(CN(C)Cc2cc3cc(F)ccc3[nH]2)[nH]1 670456261 DVATXIIDUDYFER-UHFFFAOYSA-N 314.408 4.005 0 50 DIAA COc1ccc2cc([C@@](C)(O)C(Cl)(Cl)Cl)ccc2c1 1772718249 GTCJGVWRAYRFHC-CYBMUJFWSA-N 319.615 4.426 0 50 DIAA CCc1c(C(=O)Nc2cc(C(C)(C)C)nn2CC)csc1C 2325840917 XJATVUOWGBXYRQ-UHFFFAOYSA-N 319.474 4.385 0 50 DIAA CCc1ccc(OC(=O)c2ccccc2Br)cc1 38637 ZSXRSNPKYWCPMJ-UHFFFAOYSA-N 305.171 4.231 0 50 DIAA O[C@H](CN1CCCCCC1)CN(c1ccccc1)c1ccccc1 290007 LJDPZQTZCQWYKS-OAQYLSRUSA-N 324.468 4.062 0 50 DIAA CCOc1cccc(C(=O)Nc2ccc(Br)cc2)c1 307410 MIIMPNKBFFPYLN-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA CCCc1cc(=O)oc2cc(OC(=O)c3cccs3)ccc12 858492 PBWFZZKKYWDHOV-UHFFFAOYSA-N 314.362 4.026 0 50 DIAA O=C(Nc1cccc2cccnc12)c1cc(F)c(F)cc1Cl 2814326 LKACAMAXTXJRRE-UHFFFAOYSA-N 318.710 4.419 0 50 DIAA O=Nc1c(O)nc(Nc2ccccc2)nc1Nc1ccccc1 4085866 NFQITWZVTWMSGU-UHFFFAOYSA-N 307.313 4.067 0 50 DIAA COc1ccc(-c2n[nH]c(=S)n2-c2ccc(C)cc2C)cc1 5687723 DCLOBMQVYYOWJX-UHFFFAOYSA-N 311.410 4.222 0 50 DIAA CC(C)=CC/C=C1\CC[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 101394129 UUXSSTQKKPKXCS-OCRUZJPSSA-N 309.409 4.259 0 50 DIAA Cc1coc(-c2cccc(N[C@@H]3[C@H]4CCO[C@H]4C34CCC4)c2)n1 253370941 YNAZOTTYJCTMPU-BRWVUGGUSA-N 310.397 4.020 0 50 DIAA CC(C)[C@@H]1CCO[C@@H]1c1nc(-c2ccc3ncccc3c2)no1 289123229 MPMOXTXCFWKMPW-HOCLYGCPSA-N 309.369 4.018 0 50 DIAA C[C@@H]1CC[C@H](NC(=O)NCCc2cccc(Cl)c2)C[C@H]1C 1676863558 DSENLRGLHZNVPR-IOASZLSFSA-N 308.853 4.006 0 50 DIAA c1ccc2c(Nc3ccc4c(c3)OCCO4)c3c(nc2c1)CCC3 122843 PDTBHOPGDSOFNR-UHFFFAOYSA-N 318.376 4.238 0 50 DIAA COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 235847 ZATVTEDXNKZSDM-UHFFFAOYSA-N 317.388 4.466 0 50 DIAA Cc1cc(O[C@@H](C)C(=O)NCc2ccccc2)cc(C)c1Cl 352040 DVSLGWIGMUAXIA-AWEZNQCLSA-N 317.816 4.041 0 50 DIAA CCc1cccc(C)c1NC(=O)c1ccc(Br)o1 449761 STXUJXXWNMYSLO-UHFFFAOYSA-N 308.175 4.165 0 50 DIAA O=C(CSCc1c(Cl)cccc1Cl)NC1CCCC1 470495 BZKTZEIDNHCCBD-UHFFFAOYSA-N 318.269 4.285 0 50 DIAA CCc1cc(OCCOc2cccc(OC)c2)ccc1Cl 2985266 BNNQNBUAPKRKHC-UHFFFAOYSA-N 306.789 4.369 0 50 DIAA Cc1cccc(NC(=O)c2cc(Br)cs2)c1C 13326071 HXMXAYAGVFXLHH-UHFFFAOYSA-N 310.216 4.380 0 50 DIAA Cc1nc(-c2cccc(-c3cccc(-c4cc[nH]n4)c3)c2)no1 20912878 UTJYVGMVKXHVJI-UHFFFAOYSA-N 302.337 4.102 0 50 DIAA COc1cccc([C@@H]2CCN2C(=O)c2coc3ccccc23)c1 216008004 QWPGAZGBVANQKA-KRWDZBQOSA-N 307.349 4.029 0 50 DIAA CO[C@@H]1CCC[C@H]1N[C@H](C)CC(C)(C)c1c[nH]c2ccccc12 225413556 ATOQGYVKUHKFHI-NIKGAXFTSA-N 314.473 4.381 0 50 DIAA CCc1cc2c(N3[C@H](C)C[C@@H]4CCCC[C@H]43)ncnc2s1 230142922 NTNPFHBRBFDTDO-TYNCELHUSA-N 301.459 4.411 0 50 DIAA Cc1nc2c(n1[C@@H]1CCN([C@H](C)c3ccccc3)C1)CCCC2 241719910 QQRZSKBVCSKMCD-CRAIPNDOSA-N 309.457 4.078 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257359181 YWYQTGBBEZQBGO-BIFBXPJCSA-N 320.517 4.387 0 50 DIAA CC[C@@H](Cc1ccc(Cl)cc1)NC1CCN(C2CCC2)CC1 657855257 AOUJJFCDVCPVBX-KRWDZBQOSA-N 320.908 4.268 0 50 DIAA Cc1ccc(/C=C/C(=O)O[C@@H]2CCC[C@@H]2c2cccnc2)s1 2325743041 YBSCFMWMAAOVGH-VEUZHWNKSA-N 313.422 4.344 0 50 DIAA Cc1cccc(CCn2cc(-c3ccc4cnccc4c3)nn2)c1 2325855603 HQGKZCMHTLGTRR-UHFFFAOYSA-N 314.392 4.044 0 50 DIAA C[C@H](O)c1nc2ccccc2n1Cc1ccc2ccccc2c1 99439 MFHUZKAIOOSYAR-AWEZNQCLSA-N 302.377 4.291 0 50 DIAA O=C(O)C[C@@H](c1ccccc1)c1ccc(O)c(Cl)c1Cl 228084 XZABTEQGIPYGCG-NSHDSACASA-N 311.164 4.306 0 50 DIAA Cc1ccc(SCCC(=O)NCCC2=CCCCC2)cc1 382621 NQMMDRVEXNFHPU-UHFFFAOYSA-N 303.471 4.484 0 50 DIAA COc1ccc(C(=O)Sc2ccc(Cl)cc2)cc1OC 459091 HXZLPWRTIGTCLO-UHFFFAOYSA-N 308.786 4.290 0 50 DIAA aggregator CCCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12 858588 BHQSNFLHRDLPEB-UHFFFAOYSA-N 312.340 4.464 0 50 DIAA Cc1cc(NC(=O)c2ccc(CSc3ccccc3)o2)no1 2708447 HMLWZJACZZCEAY-UHFFFAOYSA-N 314.366 4.121 0 50 DIAA O=C(NCc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 2767679 FJMGDTGFZWADEC-UHFFFAOYSA-N 313.159 4.454 0 50 DIAA CC(C)C(NC(=O)CSCc1ccc(Cl)cc1)C(C)C 2994640 ARVYDOLELRAKMR-UHFFFAOYSA-N 313.894 4.370 0 50 DIAA CC(C)(c1ccccc1)c1ccc(OCCN2CCCC2)cc1 4845557 OUIDHMRCLSZNME-UHFFFAOYSA-N 309.453 4.487 0 50 DIAA CCC(=O)Nc1ccc(-c2nnc(-c3ccccc3C)o2)cc1 13955132 URGLUWMUGXIVMS-UHFFFAOYSA-N 307.353 4.061 0 50 DIAA CCOC(=O)CCCCn1ccc2cc(Br)ccc21 38537127 GNJZABGSSONURL-UHFFFAOYSA-N 324.218 4.137 0 50 DIAA in-vitro Cc1c([C@@H](C)NCCCc2ccccc2)cnn1-c1ccccc1 39394443 NWPIUUWEHUJODF-QGZVFWFLSA-N 319.452 4.464 0 50 DIAA CCOc1ccc2c(c1)NC(=O)C[C@H]2c1ccc2onc(C)c2c1 65530752 FRAMNJFNMLVTOQ-INIZCTEOSA-N 322.364 4.009 0 50 DIAA CC(C)(C)OC(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1 98213390 JJMAAGCUISTRFH-UHFFFAOYSA-N 322.405 4.058 0 50 DIAA CC(NC(=O)[C@@H]1[C@H]2CCC[C@H]21)(c1ccccc1)c1ccccc1 247405767 YBIGRZXQYWDHBU-BWTSREIZSA-N 305.421 4.112 0 50 DIAA CCCCc1noc(CN2C[C@H](c3ccccc3C)C[C@H]2C)n1 252516093 QBDSAVMMAINTCS-HZPDHXFCSA-N 313.445 4.099 0 50 DIAA C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)O)CC[C@H]12 253497489 MGMOLZNAUACBCR-NGYREGHCSA-N 318.457 4.011 0 50 DIAA COCc1cccc(C(=O)N2CCC3(CCCCCC3)C2)c1 299784744 PIXCHIUPCISYRY-UHFFFAOYSA-N 301.430 4.020 0 50 DIAA Cc1cc(C)cc(-c2ccc(CN[C@H](C)c3ncon3)cc2)c1 328595292 QFPXRUKTHDITCY-OAHLLOKOSA-N 307.397 4.204 0 50 DIAA CN(Cc1cc(CN2CCCC2)cs1)Cc1ccccc1F 823715031 JJNJTZLKKAWHHA-UHFFFAOYSA-N 318.461 4.115 0 50 DIAA Cc1nc(-c2ccccn2)nc(SCc2ccccc2)c1C 1875257207 YVIQSAPAVFGZPD-UHFFFAOYSA-N 307.422 4.448 0 50 DIAA Cc1cccn2cc(-c3ccc(N[C@H](C)c4ncco4)cc3)nc12 1875328639 CUTATWMREUSGIH-CQSZACIVSA-N 318.380 4.471 0 50 DIAA C[C@@H]1C[C@@H](CCNC(=O)NC[C@H]2CC3CC2C3)CC(C)(C)C1 2325879769 HKHJFCHTYUFVOA-AXRJEEMOSA-N 306.494 4.184 0 50 DIAA Fc1cccc(-c2ccc(Nc3cccn4ccnc34)nc2)c1F 2356147759 NOSOMTAGMBENSC-UHFFFAOYSA-N 322.318 4.418 0 50 DIAA O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1 272107 GCLLSWDNUPEMDW-UHFFFAOYSA-N 300.408 4.048 0 50 DIAA CCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1Cl 310667 XWAKMKCVFUSCLB-UHFFFAOYSA-N 311.715 4.269 0 50 DIAA COc1ccccc1C(=O)Nc1ccc(C)cc1Br 438435 KPIGLGWIVADZBQ-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc1 453090 OCWMCLZVPLFFEU-UHFFFAOYSA-N 300.667 4.006 0 50 DIAA COc1ccc(-c2noc(CSc3ccc(C)cc3)n2)cc1 615806 UJAFFARGLZEXSZ-UHFFFAOYSA-N 312.394 4.346 0 50 DIAA CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1 2760000 WPFZUMWRWIECOB-GFCCVEGCSA-N 319.788 4.145 0 50 DIAA O=C(Nc1nnc(-c2ccccc2)s1)c1cccc(Cl)c1 3089225 PVWOEVIJCRGQEL-UHFFFAOYSA-N 315.785 4.111 0 50 DIAA CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(C1CC1)C1CC1 12056883 AAOTXCBCHZWPRJ-UHFFFAOYSA-N 317.820 4.010 0 50 DIAA C[C@@H](c1cccnc1)N(C)C(=O)CC12CC3CC(CC(C3)C1)C2 55386338 RKJJUNXAYYKDRU-KMYSJOAASA-N 312.457 4.208 0 50 DIAA COc1ccccc1-c1ccnc2c(-c3ccc(F)cc3)cnn12 71375787 QPSIBDJODAESQV-UHFFFAOYSA-N 319.339 4.211 0 50 DIAA O=C(OC[C@H](c1ccccc1)N1CCCCC1)c1ccccc1 96026381 SUZFXTWUYXOXCK-LJQANCHMSA-N 309.409 4.071 0 50 DIAA Cc1nc(Cl)cc(N(Cc2ccc([C@@H]3C[C@H]3C)o2)C2CC2)n1 225425340 CITVBCWFBJMKST-QMTHXVAHSA-N 317.820 4.324 0 50 DIAA Cc1ccc(-c2nn3c(CSC(C)(C)C)nnc3s2)cc1 1772491178 UUQKAVOEYNGPPG-UHFFFAOYSA-N 318.471 4.193 0 50 DIAA Clc1ccc(OCCCc2nc(C3CC3)n[nH]2)c(Cl)c1 1776006859 XSDMODZRAZTMHR-UHFFFAOYSA-N 312.200 4.001 0 50 DIAA CCCOc1ccc(-c2nccn2C2CCOCC2)cc1Cl 1857674057 PKONODDOAYIQRX-UHFFFAOYSA-N 320.820 4.344 0 50 DIAA NCC1(c2cccc(-c3cccc(-n4cccn4)c3)c2)CCCC1 1875309790 NOFXEWOWJJSEIY-UHFFFAOYSA-N 317.436 4.310 0 50 DIAA Cc1ccccc1[C@H]1C[C@@H](C)N(c2ccnc3cnccc23)C1 2325703729 SQBFJLIQBZRLLA-CVEARBPZSA-N 303.409 4.321 0 50 DIAA Cc1c(Cl)cccc1-c1ccc(Cn2cc(CO)cn2)cc1 2325843351 CJFTXXOPAAXWJF-UHFFFAOYSA-N 312.800 4.053 0 50 DIAA O=C(Nc1ccc2c(c1)CCCC2)c1cc2ccccc2c(O)n1 2325873605 MVSUYGPWQZABDG-UHFFFAOYSA-N 318.376 4.072 0 50 DIAA CC[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1 311100 IQPMMRNRUZCDGB-AWEZNQCLSA-N 303.789 4.481 0 50 DIAA aggregator COc1ccc(CCCC(=O)Nc2cc(F)ccc2C)c(C)c1 314542 JWDDAOGBLFHLKJ-UHFFFAOYSA-N 315.388 4.413 0 50 DIAA CCOc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1OCC 434474 IFKNIZAVMSWRKG-UHFFFAOYSA-N 313.397 4.353 0 50 DIAA Cc1ccccc1CSCC(=O)NCc1ccc(Cl)cc1 453658 CCJJVYCEXGBPTI-UHFFFAOYSA-N 319.857 4.198 0 50 DIAA CCOc1ccc(/C=C/C(=O)Nc2ccc(OCC)cc2)cc1 459018 UKWNHDXVKHGEBC-VGOFMYFVSA-N 311.381 4.136 0 50 DIAA CC(C)CN(CC(C)C)C(=O)[C@@H](C)Oc1cccc(Cl)c1 475290 AWFUGAHRKMESEB-CQSZACIVSA-N 311.853 4.248 0 50 DIAA COc1cc(C=O)ccc1OCCOc1cccc(C(C)C)c1 2994728 WTLAGLAAEQEOMX-UHFFFAOYSA-N 314.381 4.089 0 50 DIAA CO[C@@](C)(c1ccccc1)C(O)(c1ccccc1)c1ccccc1 3132713 XEYOACHKIZTLLB-NRFANRHFSA-N 318.416 4.484 0 50 DIAA O=C(Nc1ccccc1)[C@H]1[C@H](c2ccccc2)C1(Cl)Cl 4955896 LTUSKTNXBBMQAS-UONOGXRCSA-N 306.192 4.213 0 50 DIAA Cc1cccnc1[C@@H](C)n1cc(-c2oc3ccccc3c2C)nn1 91738404 FKIDUGSRBHHPEE-CQSZACIVSA-N 318.380 4.312 0 50 DIAA Cc1ccnc([C@@H]2CCN(C(=O)c3csc4ccccc34)C2)c1 408524432 BYKMECDKTWBPCD-CQSZACIVSA-N 322.433 4.234 0 50 DIAA O=C(Nc1ccccc1)[C@@H]1C[C@H]1c1ccc(Br)cc1 494984268 NGCIJWRNFUPBIV-LSDHHAIUSA-N 316.198 4.191 0 50 DIAA FC(F)c1ccc(-c2ccc3c(c2)CNCC2(CCC2)O3)cn1 906198097 XJFMRBYAQNRILC-UHFFFAOYSA-N 316.351 4.091 0 50 DIAA CCC(C)(C)c1ccccc1C(=O)Nc1cnc2c(c1)COCC2 935268268 UIUBZUFWJAXYMY-UHFFFAOYSA-N 324.424 4.094 0 50 DIAA Cc1nc([C@@H](C)N(C)Cc2ccc3ccn(C)c3c2)c(C)s1 952976178 DZVLGAUEPNGCSA-GFCCVEGCSA-N 313.470 4.445 0 50 DIAA Cc1cc(CN(C)C(=O)c2cccc(-c3ccccc3F)c2)no1 952977072 OPWIDOWMJYDBOX-UHFFFAOYSA-N 324.355 4.061 0 50 DIAA Fc1ccc(C2CCN(c3nccc4cnccc34)CC2)cc1 2325855031 FLAHCBWXDWFPLU-UHFFFAOYSA-N 307.372 4.153 0 50 DIAA Cc1ccc(OC(=O)/C=C/c2ccccc2)c(Br)c1 45893 WARQDHRJZQJNLA-CSKARUKUSA-N 317.182 4.376 0 50 DIAA COc1cccc(C(=O)Nc2cccc(-c3csc(C)n3)c2)c1 440624 SRURLGNSLGCESF-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA CCC[C@H](C)c1nnc(NC(=O)Cc2ccc(Cl)cc2)s1 614990 APBYIEGNCGMMDC-JTQLQIEISA-N 323.849 4.276 0 50 DIAA O=C(NCCCc1ccccc1)c1ccc(Cl)c(Cl)c1 2977436 UUDWYJMAFYEFFS-UHFFFAOYSA-N 308.208 4.356 0 50 DIAA CN(C)P(=Nc1cccc2ccccc12)(N(C)C)N(C)C 4342562 BCXCXZAENPCBTN-UHFFFAOYSA-N 304.378 4.102 0 50 DIAA Cc1ccc2c(c1)cc(C(=O)Nc1ccc(F)cc1F)n2C 8614937 HMGZNSJORNEMLD-UHFFFAOYSA-N 300.308 4.017 0 50 DIAA Cc1ccc(N[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1C 12437760 OBAIJYPSOFGHNK-MRXNPFEDSA-N 314.454 4.082 0 50 DIAA Cc1nc(Cn2ccnc2-c2cc(-c3ccccc3)no2)cs1 71765284 VNEXUKTZUAKHDP-UHFFFAOYSA-N 322.393 4.018 0 50 DIAA O=C1CC2(c3ccccc3)[C@]3(c4ccccc4)C1[C@@]23c1ccccc1 100805896 UZIMRYCZCODEOD-MXXWWZHRSA-N 322.407 4.417 0 50 DIAA CC[C@H](NCc1ccc2cn[nH]c2c1)c1cc(F)ccc1F 123928857 PVTXWJGJYONXNH-INIZCTEOSA-N 301.340 4.082 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)NC[C@@H]2CCCO[C@@H]2C(C)(C)C)C1(C)C 170630930 VHXQRCXATDGOSM-HZMVEIRTSA-N 321.505 4.182 0 50 DIAA COc1ccc(/C=C\[N+](=O)[O-])c(Cl)c1OCc1ccccc1 215622726 PSODJNWZNNSPTJ-KTKRTIGZSA-N 319.744 4.175 0 50 DIAA C[C@@H]1Oc2ccccc2[C@H]1NC(=O)Nc1ccsc1Cl 377546705 YESJAUYJBLLVHD-UFBFGSQYSA-N 308.790 4.045 0 50 DIAA C[C@@H](Oc1ccccc1Cl)c1nc(-c2ccc(O)cc2)no1 436767073 DWXZXKQCGDSPBR-SNVBAGLBSA-N 316.744 4.236 0 50 DIAA C[C@@H](c1ccc(OC(F)F)cc1)N1CCC(c2ncco2)CC1 931448810 MIQMAQIYAHBTPZ-LBPRGKRZSA-N 322.355 4.217 0 50 DIAA COc1ccc(CNC(=O)NCC[C@H]2CCCC[C@@H]2C)c(C)c1 1468815745 WICVHVAXRPZAMK-GOEBONIOSA-N 318.461 4.019 0 50 DIAA Cc1cc(-c2csc(=Nc3ccc(Cl)nc3)[nH]2)ccc1F 2325824299 XOUPLGUVACVZHH-UHFFFAOYSA-N 319.792 4.472 0 50 DIAA Cc1ccccc1NC[C@H](O)Cn1c(C)c(C)c2ccccc21 106215 IXHIKKBSKAKOPK-KRWDZBQOSA-N 308.425 4.040 0 50 DIAA Cc1ccc2nc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)sc2c1 181824 NESIPWZEOBVNIT-UONOGXRCSA-N 308.406 4.347 0 50 DIAA CC[C@H](NC(=O)c1c(Cl)cnn1C)c1ccc(C(C)C)cc1 374516 RTLFXMXCVWPPEF-HNNXBMFYSA-N 319.836 4.078 0 50 DIAA COc1ccc(NC(=O)Nc2cccc(Cl)c2C)c(OC)c1 399897 WVBKNVZQHTZPQT-UHFFFAOYSA-N 320.776 4.310 0 50 DIAA Cc1cc(C)c2c(N)c(-c3nnc(-c4ccccc4)o3)sc2n1 422671 RBDSJSBVIBBDPV-UHFFFAOYSA-N 322.393 4.212 0 50 DIAA COc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 448286 QWRHSNHNGIUKIW-UHFFFAOYSA-N 310.275 4.358 0 50 DIAA CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1OCC 618187 XVRVETZIKKTCJF-UHFFFAOYSA-N 317.429 4.104 0 50 DIAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)NC1CCCC1 2165620 GSRGBEZHXIMBGC-UHFFFAOYSA-N 306.715 4.423 0 50 DIAA c1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1 2353585 QWDQVKSUZARILI-UHFFFAOYSA-N 312.332 4.205 0 50 DIAA O=C(CSc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2 4564152 FYYRMOFQZRJCGQ-UHFFFAOYSA-N 319.445 4.003 0 50 DIAA CC(=O)c1cccc(OCCCOc2cccc3cccnc23)c1 4843257 SUUPHNIFQSVZAL-UHFFFAOYSA-N 321.376 4.285 0 50 DIAA COc1cc(CNCc2cccc3ccccc23)cc(OC)c1 4997175 XCNQBIYGAXEKQO-UHFFFAOYSA-N 307.393 4.147 0 50 DIAA CC[C@@H](C)CN1CCOc2ccc([C@@H](O)CC(C)C)cc2C1 11910589 GFIHLSCKPHFVKK-QAPCUYQASA-N 305.462 4.007 0 50 DIAA CCCN(CCC)c1ncnc2c1cnn2-c1ccc(C)c(C)c1 17271705 MGIAJZSCNPODRR-UHFFFAOYSA-N 323.444 4.059 0 50 DIAA in-vitro CCN(CC)C(=O)c1ccc(Br)c2ccccc12 40456617 FVXQMTWRIJFMFB-UHFFFAOYSA-N 306.203 4.084 0 50 DIAA in-vitro CC(=O)c1cc(Cl)cc(C(F)(F)F)c1Br 263623220 FRMLQUHKKHADPE-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA C=CC(=O)Nc1cccc(C2CCN(Cc3ccccc3)CC2)c1 1338393679 GPSVHUYJQVPFIQ-UHFFFAOYSA-N 320.436 4.191 0 50 DIAA CCNc1ccc(NC(=O)C[C@@H](C)c2c[nH]c3ccccc23)cn1 1456642453 WSUCVKDBYJBXBL-CYBMUJFWSA-N 322.412 4.127 0 50 DIAA Cc1cncc(COC(=O)/C=C/c2ccc3ccccc3c2)c1 2325749261 SXACAXSZVIWUAI-VQHVLOKHSA-N 303.361 4.300 0 50 DIAA CC(C)c1ccoc1-c1noc(-c2ccc3c(c2)CCC[C@@H]3N)n1 2325821990 UPQHXLONLMTDMA-INIZCTEOSA-N 323.396 4.456 0 50 DIAA COc1cc(C=O)ccc1OCc1ccc(Cl)cc1Cl 151806 INKHIZKVRPGGLJ-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA CC1(C)CC(=O)C(C2c3ccccc3Oc3ccccc32)C(=O)C1 174855 KAWCYBKXMCNUAR-UHFFFAOYSA-N 320.388 4.499 0 50 DIAA CC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 292712 MXFHORPGZVARIG-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA COc1ccc(-c2cc(=O)c3cc(Cl)ccc3o2)cc1OC 312256 APXXCSVHVJCTDG-UHFFFAOYSA-N 316.740 4.131 0 50 DIAA biogenic CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1F 460726 NFWYAYZPECXRPM-UHFFFAOYSA-N 307.752 4.275 0 50 DIAA CCc1cc(C)cc(OCC(=O)Nc2ccc(Cl)cc2)c1 614086 TTYQJANNAGDHMS-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA C[C@@H](Sc1ccccc1)C(=O)NCCSC1CCCCC1 2815292 LNVWEQKYNGDNDJ-CQSZACIVSA-N 323.527 4.349 0 50 DIAA O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc(F)cc2)on1 3907648 KUEYZYXIPZLETQ-UHFFFAOYSA-N 318.254 4.011 0 50 DIAA O=C(Nc1cccc(Cl)c1)NC12CC3CC(CC(C3)C1)C2 4725430 QKZRGYUHXORTIG-UHFFFAOYSA-N 304.821 4.430 0 50 DIAA Cc1cc2occ(CC(=O)Nc3nccs3)c2cc1Cl 4840658 VNEQKGJLTLMSAU-UHFFFAOYSA-N 306.774 4.032 0 50 DIAA CCCCC(=O)Nc1ccc(-c2cn3ccc(C)cc3n2)cc1 16361746 HLEXPBRITYAHPE-UHFFFAOYSA-N 307.397 4.438 0 50 DIAA CCCCN(Cc1ccc(C)s1)C(=O)c1ccnn1CCC 55357777 CRBWPLONUNXTHL-UHFFFAOYSA-N 319.474 4.106 0 50 DIAA CC(C)c1cc(N[C@H](C)c2cc(F)cc(F)c2)n2nccc2n1 72158128 XFISBOJNTQTXQG-LLVKDONJSA-N 316.355 4.304 0 50 DIAA CSc1ccc(CN2CCCC[C@@H]2CCn2ccnc2)cc1 77519260 NTIMWRHCJVNKBJ-QGZVFWFLSA-N 315.486 4.050 0 50 DIAA C[C@H](Nc1cccc(C[S@](C)=O)c1)c1cc(F)ccc1F 170592777 GAICWSNNRCXICR-MQJDWESPSA-N 309.381 4.016 0 50 DIAA CC(C)(C)C[C@H]1CCN(C(=O)c2ccc(OC(F)F)cc2)C1 622673313 KHZJBNVZTICDLW-GFCCVEGCSA-N 311.372 4.186 0 50 DIAA Oc1nccn1-c1ccc(-c2ccccc2C(F)(F)F)cc1 1875354486 XSGCRBVGXUJCPN-UHFFFAOYSA-N 304.271 4.264 0 50 DIAA CC(=O)c1c(C(C)=O)c(C)n(CCc2c[nH]c3ccccc23)c1C 33687 UIBVHIQMRIURCE-UHFFFAOYSA-N 322.408 4.234 0 50 DIAA biogenic COc1ccc(NC(=S)c2nc3ccccc3s2)cc1 315328 NEKYFEABGQKKLD-UHFFFAOYSA-N 300.408 4.093 0 50 DIAA COc1cc(C(=O)Nc2cc(C)cc(C)c2)ccc1OC(F)F 374292 QNFLDPSEMCPKMN-UHFFFAOYSA-N 321.323 4.166 0 50 DIAA O=C(Nc1ccccc1)c1cc(Br)ccc1Cl 442146 RJYPMPWKLOFNAR-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA CCc1ccc(-n2c(C)nnc2SCc2ccccc2)cc1 469817 YAVSMWHAAMOPFH-UHFFFAOYSA-N 309.438 4.430 0 50 DIAA Cc1sc(-c2nc3ccccc3n2C)cc1Br 472920 CDTMUUOOFYTCJY-UHFFFAOYSA-N 307.216 4.373 0 50 DIAA CCOc1cc(CO)ccc1OCc1cccc2ccccc12 473587 AUEYTEDWDJUNDR-UHFFFAOYSA-N 308.377 4.310 0 50 DIAA COc1ccc(CCC(=O)Nc2ccc(Cl)cc2F)cc1 476245 MLKZZLWMOOVQFZ-UHFFFAOYSA-N 307.752 4.059 0 50 DIAA O=C(c1ccco1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 620277 VEIXLXIVAMCBLZ-SFHVURJKSA-N 316.360 4.271 0 50 DIAA CCc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1 1397604 DGRWWEGVDYDLAO-INIZCTEOSA-N 316.784 4.344 0 50 DIAA Cc1cc(N2C[C@@H](C)C[C@H](C)C2)n2ncc(-c3ccccc3)c2n1 2398934 ASFPPSDRQAHGIK-GJZGRUSLSA-N 320.440 4.187 0 50 DIAA O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)C1CCCC1 4386756 GQDZKEXKNMCXGZ-UHFFFAOYSA-N 305.381 4.359 0 50 DIAA COc1ccc(CCN(C)Cc2ccc(Cl)cc2)cc1OC 4575482 DSGXQCVZZSLJAB-UHFFFAOYSA-N 319.832 4.032 0 50 DIAA Cc1cc(C(=O)Nc2ccc3[nH]ccc3c2)c2ccccc2n1 32124125 IMGGAFJNYUUWJN-UHFFFAOYSA-N 301.349 4.277 0 50 DIAA biogenic Cc1nn2c(-c3ccccn3)ccnc2c1-c1cccc(Cl)c1 71384961 IDRDZXPJBKMIGG-UHFFFAOYSA-N 320.783 4.420 0 50 DIAA COc1cccc([C@@H]2CCCCN2Cc2c(C)noc2C)c1 72133084 YQYWMWAPOVWJLH-SFHVURJKSA-N 300.402 4.027 0 50 DIAA O=C(Nc1csc(Cl)c1)c1cccnc1NC1CCCC1 170607692 JIAVMHMZZSKTTI-UHFFFAOYSA-N 321.833 4.403 0 50 DIAA c1ccc(-c2cnc(CN3CCC(c4ccncc4)CC3)o2)cc1 191653446 APVYDJVFTYLFMA-UHFFFAOYSA-N 319.408 4.116 0 50 DIAA Cc1ccccc1[C@@H](C(C)C)N(C)C(=O)/C=C/c1cncs1 225648266 DKCMIMUWNZXFII-QZEKMECESA-N 314.454 4.320 0 50 DIAA Cc1ccccc1-c1nc(-c2nc([C@@H]3CCCO3)no2)cs1 274186811 QBAJBFYBVHHAMG-ZDUSSCGKSA-N 313.382 4.020 0 50 DIAA Cc1nnc(CN(CC(C)C)[C@@H](C)c2ccccc2Cl)o1 284943872 WRZRKHIZXDPBMQ-LBPRGKRZSA-N 307.825 4.251 0 50 DIAA C[C@H]1CCCCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)C1 902418712 QVVBAIKNWDVZKY-NSHDSACASA-N 315.335 4.026 0 50 DIAA Clc1ccc(Oc2ccc(NCC3[C@H]4COC[C@H]34)cc2)cc1 2325863273 CDSDUCXBDXPATA-QZTJIDSGSA-N 315.800 4.437 0 50 DIAA O[C@H](c1cccc2ccccc12)c1nccn1Cc1ccccc1 79149 ZVCXGLSQULKIGC-HXUWFJFHSA-N 314.388 4.166 0 50 DIAA C[C@@H]1CCCN(C2CCN(Cc3cccc(Cl)c3)CC2)C1 207759 MGTHDFJCMPGPPB-OAHLLOKOSA-N 306.881 4.036 0 50 DIAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(F)cc1F 473687 MFMHALBMHOGJKW-SECBINFHSA-N 311.715 4.024 0 50 DIAA CCN(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1 1229407 JYTHHZBKYBVDOX-UHFFFAOYSA-N 308.469 4.173 0 50 DIAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccco1 4120262 WMQGJXZVNOYDGA-UHFFFAOYSA-N 324.302 4.151 0 50 DIAA COc1ccc(OC)c2c(C)cc(N3C[C@@H](C)C[C@@H](C)C3)nc12 4997542 DNMAGEZQKGZFNA-BETUJISGSA-N 314.429 4.043 0 50 DIAA O=C(O)[C@H]1CC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1 6241774 LKYIHPPZXXNCHJ-CQSZACIVSA-N 307.176 4.384 0 50 DIAA CC[C@@H](O)c1nc2ccccc2n1CCCOc1ccccc1C 11667097 JPLNCJVDZIJJOS-GOSISDBHSA-N 324.424 4.257 0 50 DIAA CCCc1ccc(NC(=O)[C@@H]2CC(C)=C(C)C[C@@H]2C(=O)O)cc1 17053417 DYZBVEYQKNNFER-SJORKVTESA-N 315.413 4.025 0 50 DIAA CN(C[C@@]1(c2ccc(F)cc2)CCOC1)C1CCCCCC1 19883721 CRGODGAQCACTMX-IBGZPJMESA-N 305.437 4.138 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)Nc2cccc(Cl)c2C)on1 47326086 MGNAFUWGHLGYCI-AWEZNQCLSA-N 319.792 4.314 0 50 DIAA CCCCOC(=O)N1CCC[C@H]1c1nc2ccccc2s1 72162932 KWGYSUVBNHUZDL-ZDUSSCGKSA-N 304.415 4.370 0 50 DIAA C[C@@H](c1ccccc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 100586306 YCHLCDGXVTXOQJ-LRDDRELGSA-N 313.784 4.023 0 50 DIAA Cc1cc(C)c(NC(=O)CN2CC[C@@H]3CCCC[C@H]3C2)c(C)c1 239433696 YIAGVNLOFHZFER-ROUUACIJSA-N 314.473 4.062 0 50 DIAA Cc1ccc(-c2nc(C)cc(=O)n2Cc2ccc(Cl)cc2)cc1 263615429 CISRHVPYRKMYEN-UHFFFAOYSA-N 324.811 4.229 0 50 DIAA CC(C)(C)Nc1ccc(-c2noc([C@@H]3Cc4ccccc43)n2)nc1 680802130 CGSYVRXCHYOMTJ-OAHLLOKOSA-N 320.396 4.030 0 50 DIAA C[C@@H]1CC2(C)C[C@@H](C)C1(COC(=O)Nc1ccccc1)CO2 215127 SDCHRXKTPFRXAD-JDPPGYRCSA-N 303.402 4.076 0 50 DIAA biogenic O=C(Nc1ccccc1)Nc1nnc(C2CCCCC2)s1 311343 NTNRYSYQLCRIOL-UHFFFAOYSA-N 302.403 4.230 0 50 DIAA CC[n+]1c(/C=C/N(C(C)=O)c2ccccc2)sc2ccccc21 352713 BGIJLSGWNSIFDW-UHFFFAOYSA-N 323.441 4.233 0 50 DIAA COc1ccc(-c2nc3c4ccccc4ccn3c2C(C)=O)cc1 434396 JVCXXNHCRDXBFC-UHFFFAOYSA-N 316.360 4.366 0 50 DIAA O=C(CCCOc1ccc(Cl)cc1Cl)N1CCCCC1 2485315 LRFPRQXBDQUNSP-UHFFFAOYSA-N 316.228 4.165 0 50 DIAA CC(C)C(=O)NCc1ccc(-c2nc3ccccc3s2)cc1 4778428 QSUNIPBWAFQMSE-UHFFFAOYSA-N 310.422 4.236 0 50 DIAA CC(=O)c1cccc(NC(=S)NCCC2=CCCCC2)c1 8682458 KPAIWPJPNCBSQJ-UHFFFAOYSA-N 302.443 4.066 0 50 DIAA CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)Nc1ccc(C)cn1 13326155 GZENMCXLQDINMJ-CQSZACIVSA-N 318.804 4.148 0 50 DIAA CCc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1 20191902 RUSCCJUJNZOUIN-UHFFFAOYSA-N 304.434 4.345 0 50 DIAA CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 27517779 GQHYKMYMSVJXJM-WPVAHCMFSA-N 300.442 4.389 0 50 DIAA in-vitro O=C(CNCc1ccccc1)Nc1ccccc1-c1ccccc1 57452413 RCFOMKLWZQJHRT-UHFFFAOYSA-N 316.404 4.082 0 50 DIAA Cc1n[nH]c(C)c1NC(=O)Nc1ccc(OC(C)C)cc1Cl 187222289 CNVPYARKUDCGNR-UHFFFAOYSA-N 322.796 4.111 0 50 DIAA Cc1ccc(-c2ccc(CNCc3cnc4n3CCCC4)o2)cc1 376729282 PBGUBYMQPYXZLU-UHFFFAOYSA-N 321.424 4.078 0 50 DIAA COc1ccccc1-c1cc(-c2cccs2)nc(NC2CC2)n1 824834846 ZYIYICGSAHVOPB-UHFFFAOYSA-N 323.421 4.455 0 50 DIAA O=C(Cc1cccc2cnccc12)NC1CC(C2CCCCC2)C1 1616042579 GMTMLMGEBSSMEH-UHFFFAOYSA-N 322.452 4.252 0 50 DIAA Cc1nc(-c2ccc(O)c(OC(F)(F)F)c2)ccc1Cl 1772806041 XUAMFWNXBWIMSP-UHFFFAOYSA-N 303.667 4.315 0 50 DIAA O=C(C1c2ccccc2Sc2ccccc21)N1CCCCC1 201785 UYPQFQBCKZYOJM-UHFFFAOYSA-N 309.434 4.296 0 50 DIAA Cc1ccoc1C(=O)NC(=S)Nc1ccc(C(C)(C)C)cc1 2532388 XECGUVRAIAXZDK-UHFFFAOYSA-N 316.426 4.012 0 50 DIAA CSCc1cc(NCc2ccccc2)nc(-c2ccncc2)n1 3105295 YQCZBQZQGNTQMN-UHFFFAOYSA-N 322.437 4.014 0 50 DIAA Cc1cc2c3c(c1)C(C)(C)CC1(CCCCCC1)N3C(=O)C2=O 14162253 PDZHFQIYMYHWBH-UHFFFAOYSA-N 311.425 4.299 0 50 DIAA Fc1c(Br)cc(Br)c(Cl)c1F 65356402 IUVQNZOZJXHTQX-UHFFFAOYSA-N 306.331 4.143 0 50 DIAA C/C=C/C(=O)Nc1ccccc1-c1cccc(-n2cccn2)c1 67447051 DGTVAKDGLOEKRQ-FARCUNLSSA-N 303.365 4.054 0 50 DIAA Clc1cncc2c(Br)ccc(Br)c12 170622782 HHFGOLMFDMICGP-UHFFFAOYSA-N 321.399 4.413 0 50 DIAA CCCCn1c[n+](COCCCc2ccccc2)c2ccccc21 230519958 XZYHIEXMDDRDLH-UHFFFAOYSA-N 323.460 4.336 0 50 DIAA FC(F)c1nnc(N2CCC(c3ccc(Cl)cc3)CC2)o1 293170515 SRGHXKPXOPISOK-UHFFFAOYSA-N 313.735 4.045 0 50 DIAA O=C(NC[C@@H]1CCCC2(CC2)C1)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 2325879916 MEWZHLJLOQDBIS-CJNLHWCBSA-N 316.489 4.081 0 50 DIAA Cc1ccc(CNC(=O)CSCc2ccccc2Cl)cc1 260389 XTROFVBHHITUEC-UHFFFAOYSA-N 319.857 4.198 0 50 DIAA CN(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1 379776 GODIPIVUYYDCMJ-UHFFFAOYSA-N 305.830 4.091 0 50 DIAA O=C(C[C@H](c1ccccc1)c1ccccc1O)NC1CCCCC1 455145 SAKZASKQHNPXLB-LJQANCHMSA-N 323.436 4.363 0 50 DIAA Cc1nc2ccc(C(=O)N3CC[C@H](c4ccccc4)C3)cc2s1 618600 QOGBSPLRISFSFR-INIZCTEOSA-N 322.433 4.234 0 50 DIAA Cc1c(Cl)cccc1NC(=O)CCCOc1ccccc1 1779463 ROYAGZPEIVPDEI-UHFFFAOYSA-N 303.789 4.446 0 50 DIAA Cc1ccc(OCCCC(=O)N[C@H](C)c2ccccc2)c(C)c1 1913963 ZXGUCEIYOHPCLG-QGZVFWFLSA-N 311.425 4.340 0 50 DIAA CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C)cc3N2)cc1 2783632 FEELBKAZNISZRS-KGLIPLIRSA-N 309.335 4.414 0 50 DIAA CCSc1ccccc1C(=O)Nc1cc(OC)cc(OC)c1 6697364 HDFRORDFHKEFOV-UHFFFAOYSA-N 317.410 4.068 0 50 DIAA Cn1c(SCc2cccc(F)c2)nnc1-c1ccc(F)cc1 6913175 FMCSZHHOYZIVTC-UHFFFAOYSA-N 317.364 4.053 0 50 DIAA CC(C)=CC(=O)N1CCC[C@@H](C(=O)c2cccc3ccccc23)C1 12581172 HBZSDKSFUYFBNE-QGZVFWFLSA-N 321.420 4.227 0 50 DIAA O=C(O)c1cc(-c2cc(F)cc(F)c2)cc(C(F)(F)F)c1 65350404 CDMSKBIJHRCOGS-UHFFFAOYSA-N 302.198 4.349 0 50 DIAA in-vitro CCC1=NO[C@@H](Cn2cnc(-c3ccccc3)c2-c2ccco2)C1 65375069 COLDZMMUXFMXHD-MRXNPFEDSA-N 321.380 4.365 0 50 DIAA Cc1ccc(Cl)c(C(=O)N(C)Cc2cnc3ccccc3c2)c1 67973990 UMIDGAWWXMXYQG-UHFFFAOYSA-N 324.811 4.469 0 50 DIAA Cc1cc(C)c2[nH]c(C(=O)N(C)[C@H](C)c3cccnc3)c(C)c2c1 91756040 LUWKMRZPZDBUOJ-OAHLLOKOSA-N 321.424 4.321 0 50 DIAA O=C(Nc1ccncc1)N1CCC[C@H]1CCCc1ccccc1 134390097 WWPFJALKXKXDOI-GOSISDBHSA-N 309.413 4.101 0 50 DIAA CCC(CC)n1nc(C)cc1C(=O)N1CCCC(C)(C)CC1 181047531 PMQABZGJGRKQOT-UHFFFAOYSA-N 305.466 4.205 0 50 DIAA CC(=O)c1ccc(C(=O)N(C2CC2)[C@H]2CCCc3ccccc32)o1 683618310 RMRSLLHSJZASKO-KRWDZBQOSA-N 323.392 4.164 0 50 DIAA CO[C@H]1CCCN(Cc2ccc(N(C)c3ccccc3)cc2)C1 952978066 PCMJLYHXAQWSRL-FQEVSTJZSA-N 310.441 4.065 0 50 DIAA CC(C)(C)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 147039 VSRWZPFVHMDIPE-UHFFFAOYSA-N 303.402 4.161 0 50 DIAA CCCn1cnc2sc(C)c(-c3ccc(C)c(C)c3)c2c1=O 149238 KRWKDXKTXAQGAV-UHFFFAOYSA-N 312.438 4.460 0 50 DIAA COc1cccc(-c2csc(NC(=O)c3ccccc3)n2)c1 151141 CGZKVDIEHNJCJN-UHFFFAOYSA-N 310.378 4.071 0 50 DIAA Cc1c(Cl)cccc1NC(=S)NCCc1ccc(F)cc1 477311 RQSYXKRSEJUGEF-UHFFFAOYSA-N 322.836 4.317 0 50 DIAA CC[C@H](C)NC(=O)C[C@H](c1ccccc1)c1cc(C)ccc1O 615932 PJBIDBGHDIJLDC-DOTOQJQBSA-N 311.425 4.137 0 50 DIAA CCC[C@H](NC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 6399880 CJSAMTFPNDYDLI-QBNKABOXSA-N 301.430 4.395 0 50 DIAA Cc1ccc(NC(=O)Nc2nnc(-c3ccco3)s2)cc1C 8769020 JYXAMBNUXOAZTG-UHFFFAOYSA-N 314.370 4.059 0 50 DIAA Cc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(C)c1 13635821 QTVJDZNRKCMTFE-UHFFFAOYSA-N 323.465 4.314 0 50 DIAA Cc1ccc(Cl)c(OC(C)(C)C(=O)Nc2ncccc2C)c1 13744723 WSVQHSVJZVGFDO-UHFFFAOYSA-N 318.804 4.148 0 50 DIAA O=C(NCCCCc1ccccc1)Nc1ccc(F)cc1F 15934224 ZTDVSTGEPRPMAY-UHFFFAOYSA-N 304.340 4.109 0 50 DIAA CCN(Cc1cnc2ccccc2c1)Cc1c(C)nn(CC)c1C 55283607 PAUFUJJWUSSVJV-UHFFFAOYSA-N 322.456 4.090 0 50 DIAA Cc1ccc2oc(CN3CCC[C@@H](Cn4ccnc4)C3)c(C)c2c1 72133501 CLDIPBSGDSYXDI-QGZVFWFLSA-N 323.440 4.158 0 50 DIAA O=C(O)c1cn(Cc2ccccc2C(F)(F)F)c2ccccc12 169676272 DCRLBRCSHFBXDM-UHFFFAOYSA-N 319.282 4.407 0 50 DIAA C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)N1CCC[C@@H]1C1CCCC1 170628957 SZISVOIEURWTSH-MXSMSXNCSA-N 307.478 4.151 0 50 DIAA COC(=O)c1ccc([C@@H](C)SC2=Nc3ccccc3C2)o1 170631392 VQJNXULBRFUIET-SNVBAGLBSA-N 301.367 4.147 0 50 DIAA Cc1coc2ccc(NC(=O)N(Cc3ccccn3)C3CC3)cc12 187914953 GCLGDTGCVOXXPN-UHFFFAOYSA-N 321.380 4.333 0 50 DIAA Cc1cc(C(=O)N(C/C=C/c2ccccc2)C2CC2)cc(C)n1 215881117 XPTDXBHCBYBDRJ-RMKNXTFCSA-N 306.409 4.016 0 50 DIAA C[C@@H](c1ccncn1)N(C)Cc1ccc(C2CCCC2)s1 216028470 HRWMJUHIOHVCGK-ZDUSSCGKSA-N 301.459 4.389 0 50 DIAA CCc1cc2c(N3[C@H](C)C[C@H]4CCCC[C@H]43)ncnc2s1 241465966 NTNPFHBRBFDTDO-LALPHHSUSA-N 301.459 4.411 0 50 DIAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSC/C=C/c1ccccc1 253415606 QNPBJQMDZKYAIY-IKLQTUPASA-N 317.498 4.374 0 50 DIAA Cc1ccc2oc(C(=O)N3CC[C@@H](Oc4ccccc4)C3)cc2c1 426412193 GTJGBVFXPMEEKE-QGZVFWFLSA-N 321.376 4.035 0 50 DIAA O=C(N[C@@H]1C[C@H]1c1ccccc1)c1ccc2cccc(Cl)c2n1 426534057 MPXOLFOUXFISPT-WMLDXEAASA-N 322.795 4.174 0 50 DIAA CCCC[C@@H](NCc1c(CC)nn(C)c1Cl)c1cccnc1 952987443 JNKWIRUQVPBZNK-MRXNPFEDSA-N 320.868 4.052 0 50 DIAA Cc1ncccc1NC(=O)C12CCC(C(F)(F)F)(CC1)CC2 1615540982 SWBAJKIVUIZPNX-UHFFFAOYSA-N 312.335 4.231 0 50 DIAA Cc1ccc(CN2CCC(c3ccnc(O)c3)CC2)cc1Cl 1772807433 WCOCMBMMEUHSOB-UHFFFAOYSA-N 316.832 4.129 0 50 DIAA Cc1ccc(C)c([C@H](C)NC(=O)COc2ccccc2Cl)c1 474374 VJCVDWXDKXFLEF-AWEZNQCLSA-N 317.816 4.213 0 50 DIAA Fc1ccc(Nc2nnc(-c3cccnc3)s2)cc1Cl 1069552 PISXVEVABHIBNK-UHFFFAOYSA-N 306.753 4.136 0 50 DIAA O[C@@H](Cc1nc2ccccc2o1)c1ccc(C(F)(F)F)cc1 1494979 MVUVWGGFMKZEHX-ZDUSSCGKSA-N 307.271 4.123 0 50 DIAA CC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)N2CCCCC2)C1 2558508 UXISAUWIIAZMLX-LBPRGKRZSA-N 320.502 4.107 0 50 DIAA Cc1cc(=O)oc2cc(OCCSCc3ccco3)ccc12 2827219 HRVDGXZFOHNDNK-UHFFFAOYSA-N 316.378 4.007 0 50 DIAA COc1ccc(Cl)cc1C(=O)Oc1ccc2c(c1)CCCC2 2847197 SYCPRQSMFIRILB-UHFFFAOYSA-N 316.784 4.447 0 50 DIAA CCOc1cc(-c2noc(-c3cccc(C)c3)n2)ccc1OC 4784014 BKMFLWWAEKPACE-UHFFFAOYSA-N 310.353 4.119 0 50 DIAA CC(C)c1nc2cc(NC(=O)Cc3ccc(F)cc3)ccc2[nH]1 40267296 VSLDRRKEXAZINR-UHFFFAOYSA-N 311.360 4.007 0 50 DIAA Cc1nc(C)c(C(=O)N(C/C=C/c2ccccc2)CC(C)C)o1 55341559 BZWOWXOITTYIRE-DHZHZOJOSA-N 312.413 4.103 0 50 DIAA COc1ccc(C2CCCCC2)cc1C(=O)C[C@@H](C)C(=O)O 71770743 ZQNSCWNCOJQZJA-GFCCVEGCSA-N 304.386 4.036 0 50 DIAA COc1ccc(C(=O)Nc2cc(C)ccc2C)c(OC(C)C)c1 241338671 MCWLIXVNKKCMRK-UHFFFAOYSA-N 313.397 4.352 0 50 DIAA FC(F)(F)c1ccc(Oc2ccc(-n3cccn3)cc2)nc1 302653821 HCILSRAKMVDLFA-UHFFFAOYSA-N 305.259 4.078 0 50 DIAA Cc1ccc2nc([C@@H]3CCCN3c3ncc(Cl)s3)[nH]c2c1 680897027 RMGZNXOSBJNZEW-LBPRGKRZSA-N 318.833 4.323 0 50 DIAA c1ccc2c(c1)oc1c(CN3CC(N4CCCCC4)C3)cccc12 820414252 ZUFNCMCQWAASEZ-UHFFFAOYSA-N 320.436 4.256 0 50 DIAA Cc1ccc(N(C)C)cc1-c1ccccc1OC[C@H]1CCOC1 854174307 ZCBJKCQEVVKGKC-INIZCTEOSA-N 311.425 4.143 0 50 DIAA COc1ccc(-c2nocc2-c2cc(OC)cc(OC)c2)cc1 1848444142 PYDGJRPFALTPGQ-UHFFFAOYSA-N 311.337 4.034 0 50 DIAA C[C@@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1cccc(Cl)c1 1875263162 YAOYODKAQMWJKZ-SNVBAGLBSA-N 314.776 4.099 0 50 DIAA Cc1ccncc1[C@@H]1CCN(c2nc3ccccc3n2C2CC2)C1 2325854798 VLMHWFLOIRIDMP-OAHLLOKOSA-N 318.424 4.069 0 50 DIAA COC(=O)[C@@H](CC(=O)c1ccc(Cl)cc1)c1cccc(F)c1 1397617 RJBRCKFSLRTDBS-HNNXBMFYSA-N 320.747 4.009 0 50 DIAA Cc1cccc(Cl)c1NC(=O)NCCCN1CCCC[C@H]1C 2156083 YRTDJKXWYAIZIJ-CQSZACIVSA-N 323.868 4.034 0 50 DIAA CC(C)Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)no1 3909108 WJDMZKZTESMWHH-UHFFFAOYSA-N 312.291 4.144 0 50 DIAA Clc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1 4989434 NQBDQXKOFMTXFA-UHFFFAOYSA-N 314.860 4.094 0 50 DIAA CCC(=O)Nc1ccc(C)cc1-c1cccc(-c2cc[nH]n2)c1 20598221 ODNXKCZTHQDDRO-UHFFFAOYSA-N 305.381 4.401 0 50 DIAA O=C(O)c1cccc(-c2cccc(OCc3ccccc3)c2)n1 65349140 MYCOOKAPIOCXQO-UHFFFAOYSA-N 305.333 4.026 0 50 DIAA CC(C)c1noc([C@@H]2CCCN2Cc2ccc(Cl)s2)n1 77385341 WLWRAMINCQLZTJ-NSHDSACASA-N 311.838 4.245 0 50 DIAA CC(C)=CCC/C(C)=C/Cc1c(O)cc(C)c(C(=O)O)c1O 144821496 IWEPIJRDQIRPIT-XYOKQWHBSA-N 304.386 4.340 0 50 DIAA in-vitro Cc1ccoc1C(=O)Nc1cccc2oc(C(F)(F)F)nc12 153555457 ATOJEAHMMUQMPO-UHFFFAOYSA-N 310.231 4.000 0 50 DIAA Cc1ccc(CNc2nnc(C(C)(C)C)o2)cc1Br 185888419 VSHHYEQAWNMXMC-UHFFFAOYSA-N 324.222 4.050 0 50 DIAA C[C@@H](NC(=O)/C=C/c1ccn(C)c1)c1cccc2ccccc12 408514454 RBLRSTTXHZESCA-AUECHBEKSA-N 304.393 4.069 0 50 DIAA C[C@H](Cc1ncccc1Cl)N[C@H](C)c1cccc(F)c1F 1875263467 IKGWSOIJNFVJIA-GHMZBOCLSA-N 310.775 4.295 0 50 DIAA C[C@H](c1ccccc1)S(=O)(=O)N1CC[C@@]1(C)C1CCCCC1 1875407785 HTRVSSXCQWDOAW-QAPCUYQASA-N 321.486 4.122 0 50 DIAA CCc1c(C(=O)Nc2cc(CC(C)(C)C)nn2C)csc1C 2325840819 RYEOLAKSMKXTLF-UHFFFAOYSA-N 319.474 4.193 0 50 DIAA Cc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1 33784 VBRFISDSQQWZOG-UHFFFAOYSA-N 305.131 4.068 0 50 DIAA COc1ccc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 184154 GFEBNMNHJHACLC-GOSISDBHSA-N 303.361 4.323 0 50 DIAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc12 188623 PKFPCZHQFBBDBC-UHFFFAOYSA-N 305.164 4.001 0 50 DIAA CC[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 316583 QNSUMJISXBWXPS-HNNXBMFYSA-N 302.757 4.158 0 50 DIAA CC[C@@H](C)N(C(=O)COc1ccc(Cl)cc1C)[C@H](C)CC 474871 LARPJAPYHFCRQG-ZIAGYGMSSA-N 311.853 4.453 0 50 DIAA COc1ccccc1NC(=O)Nc1cccc(C(F)(F)F)c1 1098876 WWLCNOYHGHXQEP-UHFFFAOYSA-N 310.275 4.358 0 50 DIAA Clc1ccc(-n2ncc3c(Nc4ccccc4)ncnc32)cc1 2830149 YHLGYBYDIJAKNC-UHFFFAOYSA-N 321.771 4.213 0 50 DIAA Cc1nc2ccccn2c1-c1csc(Nc2cccc(O)c2)n1 4125591 NBYZOAUVROLNCA-UHFFFAOYSA-N 322.393 4.215 0 50 DIAA CCCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 4540351 QFDZAYJBBRYYMO-UHFFFAOYSA-N 308.377 4.481 0 50 DIAA C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@H](C)C1 39236424 RYAUSSKQMZRMAI-BRWVUGGUSA-N 303.490 4.272 0 50 DIAA endogenous,in-man CCn1nc(C)c(CN2CCCCC[C@@H]2c2ccco2)c1C 72146696 SMOTVPPZIYHGQF-QGZVFWFLSA-N 301.434 4.230 0 50 DIAA COc1cccc([C@@H]2CCCN2Cc2ccc(-c3cc[nH]n3)o2)c1 72458430 OXXPLWMRLFTGDL-SFHVURJKSA-N 323.396 4.015 0 50 DIAA C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1C[C@H]2CC[C@H]1C2 101508088 PUADRQDIQCVJJS-WIJXOTMGSA-N 301.474 4.144 0 50 DIAA Cc1cc(Cl)c(NC(=O)NCC[C@H]2CC2(F)F)cc1Cl 621447106 ONLIVKZDTFTCBF-QMMMGPOBSA-N 323.170 4.469 0 50 DIAA Cc1ccc2nc([C@@H](Nc3nc(C)cnc3C)C(C)C)[nH]c2c1 1529092522 UPXMDQSKVFGQHH-INIZCTEOSA-N 309.417 4.087 0 50 DIAA CC(C)Oc1ccc(-c2csc(=Nc3cccnc3)[nH]2)cc1 1875252385 GOVVLXOBHRSEBX-UHFFFAOYSA-N 311.410 4.158 0 50 DIAA C[C@@](O)(c1nc(-c2ccc(Oc3ccccc3)cc2)no1)C1CC1 2325752941 ZETQLAXEBHKMCI-IBGZPJMESA-N 322.364 4.146 0 50 DIAA Cc1ccccc1C[C@@H](CO)CN[C@H](C)c1ccccc1Cl 2325842172 QARXYKNGFCMLGW-HZPDHXFCSA-N 317.860 4.150 0 50 DIAA O=C(CCc1ccc2ncsc2c1)NCCC1=CCCCC1 2325842918 MYCCADMIRCQJQT-UHFFFAOYSA-N 314.454 4.236 0 50 DIAA CC(=O)Nc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1 397561 HTEGGLHRWQWFTD-UHFFFAOYSA-N 317.776 4.251 0 50 DIAA CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 446177 GEKWQBIXZSJLFO-UHFFFAOYSA-N 319.408 4.021 0 50 DIAA O=C(CCNc1ccc(F)c(F)c1F)c1ccc(Cl)cc1 732266 MUCLQPDKMZMCMD-UHFFFAOYSA-N 313.706 4.442 0 50 DIAA O=S(=O)(c1ccc(Cl)cc1)c1ccc2ccccc2c1 3388377 GXGCJXNHQRVNAH-UHFFFAOYSA-N 302.782 4.326 0 50 DIAA CCCCc1nc2cc(C(=O)N3C[C@@H]4CCC[C@H]3C4)ccc2o1 12075897 NOUBPMSJIYKBCP-HIFRSBDPSA-N 312.413 4.185 0 50 DIAA Cc1ccc2oc(C(=O)NCCCc3ccccc3)c(C)c2c1 12112183 ZRQIFZBFIFEWKD-UHFFFAOYSA-N 307.393 4.412 0 50 DIAA Clc1cnc2ccc(Br)cc2c1Br 19721531 WGDQUDAYMZRLGP-UHFFFAOYSA-N 321.399 4.413 0 50 DIAA CC[C@H](C)N(Cc1ccncc1)C(=O)CCCc1cccs1 55369580 UAQLYROGYJMILB-HNNXBMFYSA-N 316.470 4.293 0 50 DIAA CCc1nc(C)sc1Cn1ccnc1-c1ccccc1F 77505142 BWVFVPOUHSPPQE-UHFFFAOYSA-N 301.390 4.065 0 50 DIAA CC1(C)C[C@H](NCc2cccc(OC3CCCC3)c2)CCO1 160464433 QQWGEJXCBISCOL-MRXNPFEDSA-N 303.446 4.055 0 50 DIAA COc1cccc(F)c1NC(=O)c1cc2c(s1)CC[C@@H](C)C2 184431143 RQOIPPURKWUXEB-SNVBAGLBSA-N 319.401 4.273 0 50 DIAA CC(C)(CC(=O)N(Cc1cccc(O)c1)C1CC1)c1ccccc1 215104606 NAICTDGNHCLVIY-UHFFFAOYSA-N 323.436 4.251 0 50 DIAA CC[C@H](Nc1ncc(Cl)cn1)c1nc(C(F)(F)F)cs1 240407406 FLZPPXJLWIHPKH-ZETCQYMHSA-N 322.743 4.169 0 50 DIAA Cc1cnc2ccccc2c1C(=O)N1CC[C@]2(CCC2(C)C)C1 2325830018 XVEWHPHTUZEZIL-HXUWFJFHSA-N 308.425 4.196 0 50 DIAA C[C@H](NCCCc1ccc(Cl)s1)c1cccc2c1OCO2 2325870054 HTATWNWLFMFHBO-NSHDSACASA-N 323.845 4.414 0 50 DIAA CC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)c1 555053 ZLDRQASALOMPJT-AWEZNQCLSA-N 313.422 4.317 0 50 DIAA CCCCc1cc(=O)oc2cc(O[C@H]3CCCCC3=O)ccc12 2242075 ZKTMHOOXYNEGPG-KRWDZBQOSA-N 314.381 4.026 0 50 DIAA COc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 4369890 GEIYLFMTMKRVAC-GJNTUIEKSA-N 300.442 4.221 0 50 DIAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cn1 4733423 YUNUEPONLYRCLW-UHFFFAOYSA-N 304.821 4.280 0 50 DIAA Cc1ccc(C(C)C)c(OCCNC(=O)c2ccccc2C)c1 4978792 PITUKFFANAIILA-UHFFFAOYSA-N 311.425 4.236 0 50 DIAA C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccnc1 10262216 GOVMZQIYYDOXBK-VIFPVBQESA-N 310.184 4.271 0 50 DIAA COCC(=O)Nc1ccccc1-c1cccc(Cl)c1Cl 67697427 HDPWDLISGYHNED-UHFFFAOYSA-N 310.180 4.245 0 50 DIAA Cc1nn2c(-c3ccncc3)ccnc2c1-c1cccc(Cl)c1 71385354 SMTHTKPOPDBHET-UHFFFAOYSA-N 320.783 4.420 0 50 DIAA Cc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cc1O 77354269 JPPIVDGUXXCDPN-KRWDZBQOSA-N 313.372 4.207 0 50 DIAA Cc1cc(C)c(NC(=O)NCC(C)(C)c2cccs2)c(C)n1 240626656 HIKFGCOPMPIZMX-UHFFFAOYSA-N 317.458 4.168 0 50 DIAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc([C@@H]2C[C@H]2C)o1 241383436 MVJSMEHGNQNKDU-DFHBCGBQSA-N 310.397 4.380 0 50 DIAA Cc1nnc([C@@H](C)N[C@@H](C)c2ccc3c(c2)CCCC3)s1 274159175 GIJVQTIUHWMHLZ-NWDGAFQWSA-N 301.459 4.137 0 50 DIAA CC(C)n1ccnc1CN(Cc1cccc(Cl)c1)C1CC1 299801582 ZMBQQMITLCESDS-UHFFFAOYSA-N 303.837 4.282 0 50 DIAA Cc1[nH]c2cccc3c2c1CCN1C(=O)OC2(CCCCC2)[C@@]31C 105564 ISTKNNZQEVPAML-LJQANCHMSA-N 324.424 4.403 0 50 DIAA c1ccc(Oc2ccc3c(c2)c2c4n3CCN[C@@H]4CCC2)cc1 282320 ISANZSNJQZJFID-GOSISDBHSA-N 304.393 4.414 0 50 DIAA CCOc1ccc(C(=O)c2ccc(Br)cc2)cc1 404133 CTFATYIGPWOEMM-UHFFFAOYSA-N 305.171 4.079 0 50 DIAA Clc1ccccc1[C@@H]1C[C@@H](c2cccs2)n2ncnc2N1 530484 GMZAUXLFGIMIRB-STQMWFEESA-N 316.817 4.139 0 50 DIAA CC(C)(C)c1cc(C(=O)Nc2nc3ccccc3s2)ccn1 1314996 MBGZTKCRLRLDSL-UHFFFAOYSA-N 311.410 4.241 0 50 DIAA O=C(NCCC1=CCCCC1)c1c(F)c(F)c(F)c(F)c1F 2115144 CUIGPPFQTQXNNH-UHFFFAOYSA-N 319.273 4.002 0 50 DIAA O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCC1 2497163 BZHOBAYRMXQRFV-UHFFFAOYSA-N 316.228 4.211 0 50 DIAA CCN(CC)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 2737428 QKOGQYGGYGRZBO-UHFFFAOYSA-N 316.832 4.367 0 50 DIAA O=C(Nc1cccnc1Cl)c1ccc(Cl)cc1Cl 3051969 SPYVGWRHOYLXHE-UHFFFAOYSA-N 301.560 4.294 0 50 DIAA biogenic Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C(C)(C)C 4414201 PLYIRLJAHFTRBS-UHFFFAOYSA-N 309.369 4.183 0 50 DIAA CC(C)(C)C(=O)N1CCC[C@@H](CCc2c(F)cccc2F)C1 12112224 KUGGNIKKANQDJS-ZDUSSCGKSA-N 309.400 4.182 0 50 DIAA Cc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F 13325414 NBWLLHSSBDIMPU-UHFFFAOYSA-N 319.204 4.082 0 50 DIAA C[C@H](O)Cn1ccc(-c2cccc(-c3ccc4occc4c3)c2)n1 19227277 VZGPVKXSSWDFOG-AWEZNQCLSA-N 318.376 4.344 0 50 DIAA CCN(CC)CCOC(=O)[C@@H](c1cccs1)[C@H]1C=CCCC1 33648788 KYNUPCMVBZSOJZ-DOTOQJQBSA-N 321.486 4.073 0 50 DIAA C[C@H](O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1 40456210 HRQDKQSJNOQZIC-NSHDSACASA-N 305.337 4.173 0 50 DIAA CC/C=C(\C)c1c(-c2ccccc2)ncn1[C@H](CC)C(=O)NC 65407664 VYWBAWFHFGLSCL-HFQYIWAZSA-N 311.429 4.061 0 50 DIAA CC/C=C(\C)[C@H]1CC(=O)Nc2c1c(C)nn2Cc1ccccc1 65531765 JDSKMKBJJBBNJD-WDBUWWRISA-N 309.413 4.022 0 50 DIAA Cc1cc(C)c(NC(=O)CN2CC[C@H]3CCCC[C@H]3C2)c(C)c1 239433695 YIAGVNLOFHZFER-MSOLQXFVSA-N 314.473 4.062 0 50 DIAA Cc1cc(NC(=O)N2CCC(c3nccs3)CC2)ccc1F 360247284 UTGGYCWFQSJZIW-UHFFFAOYSA-N 319.405 4.002 0 50 DIAA Cc1nn(C(F)F)cc1-c1cccc([C@H](C)N2CCCC2)c1 426431424 VNYLFDLLRXIQRC-ZDUSSCGKSA-N 305.372 4.410 0 50 DIAA Cc1cccc2cc(C(=O)Nc3ccc4c(c3)C[C@H](C)O4)n(C)c12 952869081 HXMALXJGAZGCSD-ZDUSSCGKSA-N 320.392 4.062 0 50 DIAA Oc1cccc(CN2CCC(c3ccccc3)CC2)c1Cl 1232786067 OWYPOKAISWUEJZ-UHFFFAOYSA-N 301.817 4.425 0 50 DIAA Oc1ccc(-c2cc3ccccc3nc2O)cc1OC(F)(F)F 1772704097 KCIZXZRSOQYVLP-UHFFFAOYSA-N 321.254 4.212 0 50 DIAA COc1cccc(F)c1-c1nccn1CC1C(C)(C)C1(C)C 1857666877 YCYAWIITSDRNFK-UHFFFAOYSA-N 302.393 4.380 0 50 DIAA CCc1ccc(Oc2cc(C)nc(C(F)(F)F)n2)c(OC)c1 2325793316 PVYACJAWQCAFNC-UHFFFAOYSA-N 312.291 4.167 0 50 DIAA Cc1cccc2c1[C@@H](C)C[C@@H]2CC(=O)O[C@H]1C[C@H](n2ccnc2)C1 2325798837 CJXJKCSOAGKPJC-YVSFHVDLSA-N 324.424 4.119 0 50 DIAA O=C(Nc1ccc(F)cc1)Nc1ccccc1Br 361364 JVOCHXLDMUBEIB-UHFFFAOYSA-N 309.138 4.232 0 50 DIAA CC(=O)c1ccc(Oc2cc(-c3ccccc3)nc(C)n2)cc1 449041 MUHMTNCCUPYOLH-UHFFFAOYSA-N 304.349 4.447 0 50 DIAA Cc1ccc(C(C)C)c(OCCNC(=O)C2CCCCC2)c1 2876737 JALDLTPITPFJBR-UHFFFAOYSA-N 303.446 4.194 0 50 DIAA Cc1cc(O[C@@H](C)c2nc(-c3ccccn3)no2)ccc1Cl 4870238 SHVJYQXVUKDGRQ-NSHDSACASA-N 315.760 4.233 0 50 DIAA CC(C)=CC/C=C1\CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1 5480755 UUXSSTQKKPKXCS-IIXFAMJWSA-N 309.409 4.259 0 50 DIAA CCCc1ccc(OC[C@@H](O)CNC(C)(C)CC(C)(C)C)cc1 22147173 VBLZSKOJXRSMPP-KRWDZBQOSA-N 321.505 4.183 0 50 DIAA COc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2C)cc1 36620915 SXZLOROSRRIIPZ-SFHVURJKSA-N 310.397 4.373 0 50 DIAA CC[C@H](C)n1nccc1NC(=O)CCCc1c[nH]c2ccccc12 55414196 YOWAWBIOPRVOKO-AWEZNQCLSA-N 324.428 4.297 0 50 DIAA O=C(c1cncc(-c2ccccc2)c1)N1CCCc2ccccc21 158242761 CKFWPTRHAUZZNL-UHFFFAOYSA-N 314.388 4.342 0 50 DIAA Cc1ccc(-c2ncc(CN(C)[C@H](C)c3cccnc3)s2)o1 170594871 UTRSANVIYWDYJO-CYBMUJFWSA-N 313.426 4.300 0 50 DIAA CC(C)c1cccc(N[C@@H]2CCS(=O)(=O)c3ccccc32)c1 192943263 VEPABPIAEKHSEF-QGZVFWFLSA-N 315.438 4.141 0 50 DIAA COc1ccc(COc2ccccc2C(=O)O)c2sccc12 1775988967 VXUKSBNPIVPMDE-UHFFFAOYSA-N 314.362 4.187 0 50 DIAA CC(C)(Oc1ccc([C@@H]2CCCc3ccccc32)cc1)C(=O)O 526 XJGBDJOMWKAZJS-SFHVURJKSA-N 310.393 4.397 0 50 DIAA in-man CSc1nc2ccc(NC(=O)c3cccs3)cc2s1 135206 WRDHQYNLGUGZHU-UHFFFAOYSA-N 306.437 4.332 0 50 DIAA COc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 299064 AINVLIOJRUMFJG-UHFFFAOYSA-N 317.388 4.466 0 50 DIAA CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21 461908 UJUBYLACBLVSJM-UHFFFAOYSA-N 315.800 4.087 0 50 DIAA CCN(CC)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 610380 ITIFRXJMYIXLEM-UHFFFAOYSA-N 319.355 4.455 0 50 DIAA Cc1cc(C(F)(F)F)c2c(C)nn(-c3ccc(F)cc3)c2n1 15085347 OINAIJNIGAAGRV-UHFFFAOYSA-N 309.266 4.195 0 50 DIAA CO[C@H](c1ccccc1)c1nc(-c2ccc(C)c(Cl)c2)no1 20996048 ZBFAZEQRMIXXJW-OAHLLOKOSA-N 314.772 4.434 0 50 DIAA Cc1cc2cc(C(=O)N3CCC[C@@H]3c3nccs3)ccc2o1 92097672 IRBUYBHGIBZFLL-CQSZACIVSA-N 312.394 4.175 0 50 DIAA Cc1ccc([C@H]2CC(=O)c3nc(-c4ccccc4)[nH]c3C2)s1 95117818 ICACIVZLNVNKAK-CYBMUJFWSA-N 308.406 4.359 0 50 DIAA O=C(NC[C@H]1C[C@H]2CC[C@H]1O2)N(c1ccccc1)c1ccccc1 101360153 HWPGPECZHIPAHR-ATZDWAIDSA-N 322.408 4.102 0 50 DIAA CC(C)(C)c1nnc(NCc2cnc(-c3ccco3)s2)s1 170615810 HLINLLYPKJHOKR-UHFFFAOYSA-N 320.443 4.164 0 50 DIAA Cc1cc([C@@H](C)NCc2ccc(Oc3cnccn3)cc2)c(C)o1 174414201 CKDIUHXHZXEZRL-CQSZACIVSA-N 323.396 4.330 0 50 DIAA CCCc1cnc(NC(=O)c2ccc(C(C)C)nc2CC)s1 498034619 VTJPHNQPDIOPSW-UHFFFAOYSA-N 317.458 4.429 0 50 DIAA O=C(C[C@@H]1CCCC1(F)F)Nc1cccc(-c2ccon2)c1 887103342 VKLDFCOKCNQJHC-LBPRGKRZSA-N 306.312 4.106 0 50 DIAA COc1cccc(CN[C@@H](CC(C)C)c2cccnc2)c1F 952980701 IATGNUCHZZUYLN-INIZCTEOSA-N 302.393 4.106 0 50 DIAA CCc1c(C)noc1NC(=O)[C@H]1CCCc2c1[nH]c1ccccc21 1529195411 KOUKZSGSDITCIK-HNNXBMFYSA-N 323.396 4.085 0 50 DIAA Fc1cc2cc[nH]c2c(F)c1-c1cnn([C@@H]2CCCCO2)c1 1875338229 QEOXVVPEQNNDJI-ZDUSSCGKSA-N 303.312 4.009 0 50 DIAA CC(=O)Nc1cccc(NC(=O)c2c(Cl)cccc2Cl)c1 30126 JLIFWCWOAKZVNS-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C 186274 VCPCQJHHHVITQW-UHFFFAOYSA-N 306.365 4.024 0 50 DIAA O=c1c2c(-c3cccs3)csc2ncn1-c1ccccc1 502328 HFQWXVVHHPYILW-UHFFFAOYSA-N 310.403 4.176 0 50 DIAA CCOc1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1 527776 YMZHUABJYOKNFP-UHFFFAOYSA-N 320.845 4.225 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)Nc2ccc(F)cc2F)cc1 609916 XRYNNBNMRLIYKU-NSHDSACASA-N 320.339 4.246 0 50 DIAA O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccco1 1399317 ZGBOTUFBKWFGBF-UHFFFAOYSA-N 315.332 4.142 0 50 DIAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1 2740082 DIGBFZLIIJQGJJ-UHFFFAOYSA-N 321.632 4.288 0 50 DIAA C(=C/c1nn2c(-c3ccccc3)nnc2s1)\c1cccs1 4538914 LWZSRMDARBCVCC-CMDGGOBGSA-N 310.407 4.085 0 50 DIAA O=C(CC(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1 9045072 PVKNQAQFTRZDEM-UHFFFAOYSA-N 322.389 4.022 0 50 DIAA Cc1nc(C(=O)Nc2ccccc2Sc2ccccc2)co1 22538403 ULXBFUBHZXLTFT-UHFFFAOYSA-N 310.378 4.387 0 50 DIAA CCC(=O)Nc1ccc(-c2cccc(-c3cc[nH]n3)c2)c(C)c1 23581070 MJGVRUJMEFYBCM-UHFFFAOYSA-N 305.381 4.401 0 50 DIAA CCCCOC(=O)N1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1 72121616 GXWMJXIMWGMEGM-HNNXBMFYSA-N 319.380 4.166 0 50 DIAA CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1cc[nH]c1 77353322 JVRGPHKZXGRSLK-UHFFFAOYSA-N 306.365 4.079 0 50 DIAA Cc1ccc2[nH]c(C(=O)N3CCC[C@@H]3c3ccccn3)c(C)c2c1 91998142 ZYXWHDMUGSNDCB-GOSISDBHSA-N 319.408 4.157 0 50 DIAA CC1=C(C)C[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2C1 101725393 LMVSIZHBCAPPIQ-OKILXGFUSA-N 324.207 4.229 0 50 DIAA O=C(C[C@@H]1CCCO1)Nc1cc(Cl)ccc1OCC1CCC1 189942616 NCVQTEJAQUCOQK-AWEZNQCLSA-N 323.820 4.027 0 50 DIAA O=C(O)c1ccc(CN[C@H]2CCCC[C@@H]2Cc2ccccc2)cc1 263565163 FHBHONNZPNHAKD-UXHICEINSA-N 323.436 4.276 0 50 DIAA CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@H]2CCCC(F)(F)C2)n1 328586283 OZRREXUFGCAITM-SRVKXCTJSA-N 314.376 4.281 0 50 DIAA COc1ccccc1[C@@H](C)NC(=O)[C@@]1(C)CCCc2ccccc21 497813977 XNARRNLTPIYXAV-VFNWGFHPSA-N 323.436 4.167 0 50 DIAA CC[C@H](NC[C@H](O)c1ccc(F)cc1)c1ccc(Cl)cc1 774399313 LMRJGSNXFSMWOG-IRXDYDNUSA-N 307.796 4.253 0 50 DIAA Fc1ccc(-c2nccn2CC[C@H]2CCCOC2)cc1Cl 1857677318 WBXYTTAJSGCDRP-GFCCVEGCSA-N 308.784 4.159 0 50 DIAA CCn1ncc(-c2ccccc2C(=O)N(C(C)C)C(C)C)c1C 2100483004 LUWSRBGARQQEOI-UHFFFAOYSA-N 313.445 4.137 0 50 DIAA Cc1nc(C)c(CN[C@H](C)c2oc3ccc(F)cc3c2C)[nH]1 2325763539 MWFWJUPEOMJIGR-LLVKDONJSA-N 301.365 4.071 0 50 DIAA Cc1ccc([C@H](C)NC[C@@H](CO)Cc2ccccc2C)cc1C 2325842102 OGRLKWAPJLFXGX-OALUTQOASA-N 311.469 4.114 0 50 DIAA CCOc1ccc2nc3c(cc2c1)c(C)nn3-c1ccccc1 201119 NRXYHKAVYJVRTR-UHFFFAOYSA-N 303.365 4.281 0 50 DIAA O=C(O)c1ccc(Nc2nc(-c3cccs3)cs2)cc1 246719 LRQVLTOZSAUKQG-UHFFFAOYSA-N 302.380 4.313 0 50 DIAA COC(=O)c1c(C)oc2ccc(OCc3ccc(F)cc3)cc12 407219 HURYJLGBKVFNFJ-UHFFFAOYSA-N 314.312 4.246 0 50 DIAA biogenic O=C(CSCc1ccc(Cl)cc1)Nc1cccc(F)c1 460143 YQHNRRYHTSWDDK-UHFFFAOYSA-N 309.793 4.351 0 50 DIAA CCc1cc(=O)oc2cc(OCc3c(F)cccc3F)ccc12 612334 PFBKHMNEISLHPA-UHFFFAOYSA-N 316.303 4.213 0 50 DIAA CCOc1cccc(NC(=O)c2cc3cccc(OC)c3o2)c1 13673651 MTHAMWVSHKFQKZ-UHFFFAOYSA-N 311.337 4.092 0 50 DIAA CCn1cc(-c2cc(C(F)(F)F)c3c(C4CC4)noc3n2)cn1 20605797 NAFVXMUTOVIGGL-UHFFFAOYSA-N 322.290 4.002 0 50 DIAA Cc1cc(C(=O)N2CCC[C@H]2C(F)(F)F)c2cccc(C)c2n1 82109419 AQMPZJZGOIGUIX-AWEZNQCLSA-N 322.330 4.019 0 50 DIAA FC(F)(F)c1nc2ccccc2n1Cc1ccc(Cl)nc1 130151544 UEYDXGQPISAKBN-UHFFFAOYSA-N 311.694 4.152 0 50 DIAA CCOc1ccccc1C(=O)NCc1cccc(C(F)(F)F)c1 301589 AWRBBGPWRRXOTK-UHFFFAOYSA-N 323.314 4.034 0 50 DIAA CCOC(=O)c1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1 476941 DGSSYBIDRIVUDM-UHFFFAOYSA-N 311.381 4.239 0 50 DIAA CCc1ccc2oc(C(=O)NCc3ccc(OC)cc3)c(C)c2c1 615665 YIKCHDYIEBIVQL-UHFFFAOYSA-N 323.392 4.242 0 50 DIAA Cc1cc(C(C)(C)c2ccc(OC#N)c(C)c2)ccc1OC#N 1233391 HMIPTJCEKMBTKV-UHFFFAOYSA-N 306.365 4.349 0 50 DIAA CCCCOC(=O)c1cccc(NC(=O)/C=C/c2ccccc2)c1 1808006 GJWJIAHYCDLNTG-OUKQBFOZSA-N 323.392 4.295 0 50 DIAA CC(C)(C)C(=O)C[C@@H](C(=O)C(C)(C)C)n1cnc2ccccc21 2144022 DBYNYPWDWFPPBZ-HNNXBMFYSA-N 314.429 4.198 0 50 DIAA COc1cc(C)ccc1OCCCCOc1ccc(C=O)cc1 2984117 LXKKJECZOUEKDL-UHFFFAOYSA-N 314.381 4.054 0 50 DIAA O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1 2999338 GIBOFVLBFFZDJA-UHFFFAOYSA-N 319.360 4.224 0 50 DIAA O=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)cc1 3117650 PLKUVZQRIFAWAI-UHFFFAOYSA-N 318.785 4.212 0 50 DIAA c1ccc2c(CN3CCc4c([nH]c5ccccc45)C3)c[nH]c2c1 3684273 UFSBPZWQECBDJI-UHFFFAOYSA-N 301.393 4.208 0 50 DIAA COc1ccc(CN2CCCCCCC2)cc1Br 4978350 MEGBDRZEYIIHGQ-UHFFFAOYSA-N 312.251 4.224 0 50 DIAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 14255259 VZTVIMDAOGAXEP-CQSZACIVSA-N 303.427 4.309 0 50 DIAA COCc1ccc2ccccc2c1-c1ccc(C(=O)N(C)C)cc1 67983070 FTIAXTQXMFPGMF-UHFFFAOYSA-N 319.404 4.355 0 50 DIAA CSc1ccc([C@@H]2CC(O)=Nc3c2cnn3C(C)C)cc1 71279783 AWWAZARRTOPKBH-ZDUSSCGKSA-N 301.415 4.310 0 50 DIAA CC(C)c1cc(-c2ccnc3[nH]ccc23)nc(C(F)(F)F)n1 72154353 CVNVUKFRAIGSPJ-UHFFFAOYSA-N 306.291 4.162 0 50 DIAA CC1=CC[C@H]2CO[C@H](c3ccc[n+](Cc4ccccc4)c3)[C@H]1C2 139315848 TZFCVBGVAMRQAM-HLAWJBBLSA-N 306.429 4.066 0 50 DIAA C[Si](C)(C)[C@@]1(S(=O)(=O)c2ccccc2)CC2CCC1CC2 169828458 SVNOFLTYVAKKDO-DQPZFDDXSA-N 322.546 4.287 0 50 DIAA C[C@@H](NC[C@H](c1ccccc1)C(F)(F)F)c1cccc(O)c1 194964403 NWSXSOKXDGHNKQ-MLGOLLRUSA-N 309.331 4.389 0 50 DIAA CC(C)Oc1cccnc1NC(=O)c1ccsc1C(F)F 1119963825 NPGFQTVRCNEANO-UHFFFAOYSA-N 312.341 4.120 0 50 DIAA Cc1cc(-n2ccnc2)ccc1CNc1cccc2ncccc12 2325759422 ROLFGGZSYPVIPG-UHFFFAOYSA-N 314.392 4.341 0 50 DIAA COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 85872 UHKNSIYURJUFJR-UHFFFAOYSA-N 319.408 4.296 0 50 DIAA O=C(O)[C@@H](Sc1nc2ccccc2s1)c1ccccc1 114430 FRLJULJKYFHNSH-ZDUSSCGKSA-N 301.392 4.214 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c(C)c1 246538 YOFPFOYBCMDYCH-UHFFFAOYSA-N 303.427 4.030 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Cc1c[nH]c2ccccc12 414138 ZDXCRVQGQRNLDM-UHFFFAOYSA-N 314.772 4.011 0 50 DIAA biogenic Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(C(=O)O)c1 613607 LKPBBFAJPOKZSN-UHFFFAOYSA-N 321.332 4.206 0 50 DIAA CCCCc1ccc(NC(=S)NC(=O)c2cccs2)cc1 2302066 LJWQORQORPAFEW-UHFFFAOYSA-N 318.467 4.218 0 50 DIAA CCn1c([C@H](C)Oc2cc(Cl)ccc2Cl)n[nH]c1=S 2536750 JJNBPDHHRSAYDG-ZETCQYMHSA-N 318.229 4.407 0 50 DIAA COC(=O)c1c(N)sc(C)c1-c1ccc(Cl)c(Cl)c1 2584874 MEMABRJYOIOTSU-UHFFFAOYSA-N 316.209 4.399 0 50 DIAA COc1cc(SC)ccc1C(=O)NCc1ccccc1Cl 2858198 POUVLMUCXBFBSJ-UHFFFAOYSA-N 321.829 4.001 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccco2)on1 3908412 ZGPDOGUYWICJRO-UHFFFAOYSA-N 322.242 4.206 0 50 DIAA CCCOC(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1 4039275 PNLMOHUPPFWAOW-UHFFFAOYSA-N 317.772 4.159 0 50 DIAA O=c1cc(-c2ccccc2)[nH]n1-c1ccc(Cl)c(Cl)c1 6775555 UAUJEDNZFSNBHJ-UHFFFAOYSA-N 305.164 4.139 0 50 DIAA O=C(NCc1ccccc1)c1cc(Br)ccc1Cl 6889830 KWPNVANLUVHVKN-UHFFFAOYSA-N 324.605 4.033 0 50 DIAA in-vitro Cc1cccc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)c1 39769793 GTOXLWVKYOYTEF-RTWAWAEBSA-N 312.501 4.224 0 50 DIAA C[C@H](NC(=O)c1cc2sccc2[nH]1)c1cc2ccccc2o1 170610209 OIFDUOAGOJZRKR-JTQLQIEISA-N 310.378 4.467 0 50 DIAA CCc1nc(C)c([C@@H](C)N(C)Cc2cccc(OC)c2F)s1 192955851 HCQQPQPVWGXHDO-GFCCVEGCSA-N 322.449 4.355 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc2c(Br)cccc2n1 208353570 FTPCWVKIEPTNRS-UHFFFAOYSA-N 323.190 4.344 0 50 DIAA in-vitro CC(=O)Nc1ccccc1CNc1cccnc1-c1ccccc1 225428943 BPHMYSCJOQGETL-UHFFFAOYSA-N 317.392 4.319 0 50 DIAA CCc1ccc(N2C(=O)N[C@H]3c4ccccc4O[C@@]2(C)[C@H]3C)cc1 245297235 RBGJSILOGLIJGS-VIZZQPHQSA-N 322.408 4.265 0 50 DIAA Cc1cc(C(C)(C)C)cc(C)c1CN1[C@H]2CC[C@H]1[C@H](C(=O)O)C2 261788861 SXANQSTZAASYSS-JZXOWHBKSA-N 315.457 4.038 0 50 DIAA CC(C)COc1ccccc1-c1cnn([C@H]2CCCCO2)c1 426505704 HPDZBVISTJXMHS-GOSISDBHSA-N 300.402 4.284 0 50 DIAA COc1ccc(Cl)cc1-c1ccc([C@@H](C)NC(C)=O)cc1 952976075 DRGBRKLBMGTLBA-LLVKDONJSA-N 303.789 4.213 0 50 DIAA CC(C)c1ccc(O[C@H](C)CNc2ncnc3cnccc23)cc1 2325856030 ZPLUHAHCRYRKKN-CQSZACIVSA-N 322.412 4.028 0 50 DIAA O=C(c1cc(Br)ccc1O)c1ccccc1Cl 58215 JTYCQJZUXZTAEK-UHFFFAOYSA-N 311.562 4.039 0 50 DIAA Cc1cccc(C(=O)NC(=S)Nc2cccc(Cl)c2C)c1 361212 REECBHAFZFRRCY-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA CCC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 444477 MULIEMOLQWUOOI-UHFFFAOYSA-N 300.745 4.497 0 50 DIAA Cc1nnc(SCC(=O)c2ccc(C(C)(C)C)cc2)s1 612745 UHGSMEFMDIHUDJ-UHFFFAOYSA-N 306.456 4.119 0 50 DIAA COc1nc2ccc(C)cc2cc1-c1noc(-c2ccccc2)n1 2426999 GZKHAFIORSXHJF-UHFFFAOYSA-N 317.348 4.269 0 50 DIAA CCCC[C@@H](CC)C(=O)N1CCN(c2cccc(C)c2C)CC1 2767673 JKPQVNDAPRKKJD-GOSISDBHSA-N 316.489 4.168 0 50 DIAA CC(C)(C)C(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 12381329 YSLKMSCNESBCQB-UHFFFAOYSA-N 324.424 4.243 0 50 DIAA O=C(c1cccs1)N1CCc2[nH]c3ccc(Cl)cc3c2C1 20738719 CWIIMKKAEBOGQJ-UHFFFAOYSA-N 316.813 4.081 0 50 DIAA CC(C)CC[C@@H](C)N1CCC(n2cc(C(C)(C)C)nn2)CC1 48170755 FHLLYPKNSTXZDD-OAHLLOKOSA-N 306.498 4.037 0 50 DIAA CCCN(Cc1ccc(SC)cc1)Cc1cccnc1NC 55327666 HMYFQTFLGAXSRJ-UHFFFAOYSA-N 315.486 4.257 0 50 DIAA Cc1cccc(C(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)c1 72139309 QHUGKRTVSSIBNH-UHFFFAOYSA-N 318.380 4.089 0 50 DIAA Clc1ccccc1-c1nnc(SCCc2cccnc2)o1 118613086 NJLXFARPZFVBGM-UHFFFAOYSA-N 317.801 4.120 0 50 DIAA C[C@@H](CCc1cccc(F)c1)N1CCCN1C(=O)OC(C)(C)C 225417772 GZSQSUYWSCHLNT-AWEZNQCLSA-N 322.424 4.005 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@@H]1CCCC2=O 257345656 FIYKELYEIQYSKX-LTMAVZABSA-N 304.474 4.349 0 50 DIAA c1ccc2ncc(CNc3ccc(O[C@@H]4CCOC4)cc3)cc2c1 265826222 ZBIZKVKGCDUVKS-LJQANCHMSA-N 320.392 4.015 0 50 DIAA CCOc1cc(CN2CCC[C@@H]3CCCC[C@H]32)ccc1OC 823364528 JCTVLHBCLHHSOQ-DLBZAZTESA-N 303.446 4.249 0 50 DIAA CC(C)[C@H](C(=O)Nc1cnn(C(C)C)c1)c1ccc(Cl)cc1 1529105216 YKHSKVGRMWBDDY-INIZCTEOSA-N 319.836 4.496 0 50 DIAA O=C(C1CCC2(CCC2)CC1)N1CCC(c2ccncc2)CC1 1875284561 ZNTQECRVFILVBJ-UHFFFAOYSA-N 312.457 4.148 0 50 DIAA CCn1nc(Cc2cccs2)nc1-c1ccc(C2CC2)nc1C 1875335734 FHBBDDQDMVDQAM-UHFFFAOYSA-N 324.453 4.198 0 50 DIAA c1cc2c(c(-c3ccc(OCc4ccncc4)cc3)c1)OCO2 2325855181 LCZRFLGWDMMQOO-UHFFFAOYSA-N 305.333 4.056 0 50 DIAA Cc1ccc(CNC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1 454175 FUAFPBAYVIOHOI-CYBMUJFWSA-N 319.857 4.445 0 50 DIAA CN(C)c1ccc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1 4840253 UUMNIFQWCWCSTM-SFHVURJKSA-N 316.404 4.380 0 50 DIAA Cc1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)cc1 5683865 PYMADAKTNCSSSJ-UHFFFAOYSA-N 304.393 4.047 0 50 DIAA Cc1c(C(=O)Cn2c(C)nc3ccccc32)c2ccccc2n1C 6715975 WJMSCDOXUNCMDO-UHFFFAOYSA-N 317.392 4.028 0 50 DIAA CCN(C)C1CCN(c2cccc(-c3csc(C)n3)c2)CC1 63857532 WGXAKVMPBJJQBG-UHFFFAOYSA-N 315.486 4.039 0 50 DIAA CC(C)c1nn(-c2ccccc2)c2c1[C@H](c1ccoc1)CC(=O)N2 65396179 NIMNNFAXOWQWLI-HNNXBMFYSA-N 321.380 4.063 0 50 DIAA Cc1ccoc1C(=O)N1CCC[C@]2(C=Cc3ccccc3O2)CC1 65420980 BGIDSYLORLZOQV-FQEVSTJZSA-N 323.392 4.059 0 50 DIAA CCOc1ccc2c(c1)NC(=O)C[C@@H]2c1ccc2onc(C)c2c1 65530749 FRAMNJFNMLVTOQ-MRXNPFEDSA-N 322.364 4.009 0 50 DIAA BrC1(Br)C23CC=CCC12CC=CC3 68568360 PCHFIXZVAGSBOD-UHFFFAOYSA-N 304.025 4.159 0 50 DIAA C[C@H](CC(=O)NCCc1cc2ccccc2[nH]1)c1cccc(F)c1 119955291 OFXHPEJSELJAQM-CQSZACIVSA-N 324.399 4.160 0 50 DIAA C[C@@H](Nc1cccc(C[S@](C)=O)c1)c1cc(F)ccc1F 170592778 GAICWSNNRCXICR-FIKIJFGZSA-N 309.381 4.016 0 50 DIAA CC(=O)Nc1cccc2c1CCN(CC[C@H](C)c1ccccc1)C2 193787158 QPIZSFRBEKEYDV-INIZCTEOSA-N 322.452 4.197 0 50 DIAA CC(C)Nc1nc(Nc2ccccc2)nc(-c2ccccc2)n1 207841837 WVHMNCOFPWFUMF-UHFFFAOYSA-N 305.385 4.103 0 50 DIAA in-vitro CCN(C/C=C/c1ccccc1)C(=O)c1ccc(COC)s1 215287867 SCMRGVZKUYDIRA-JXMROGBWSA-N 315.438 4.070 0 50 DIAA CC[C@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccccc1 264078554 PSFFFKHOHUWXQX-QGZVFWFLSA-N 308.425 4.157 0 50 DIAA CC(C)c1ocnc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1 426424422 XANBTYBSSBHJPV-OAHLLOKOSA-N 312.413 4.064 0 50 DIAA COCC1(N(C)C(=O)c2ccc(-c3cc(C)ccc3C)cc2)CC1 426701687 UEUPNMXKIPZOAC-UHFFFAOYSA-N 323.436 4.221 0 50 DIAA Cc1ccc(CN(C(=O)[C@H]2CCc3ccccc32)C2CC2)s1 1506398384 BYWBRLLWXUTNQS-SFHVURJKSA-N 311.450 4.278 0 50 DIAA Cc1nc2c(F)cc(NCc3cccc4cncn34)cc2s1 2325855277 QDIJPRGIFKBBDS-UHFFFAOYSA-N 312.373 4.004 0 50 DIAA Clc1ccccc1[C@H]1C[C@H](c2cccs2)Nc2ncnn21 222727 QOAMIYOJENZPKL-CHWSQXEVSA-N 316.817 4.139 0 50 DIAA COc1ccc(C(=O)Nc2c(C)cccc2C(C)C)c(OC)c1 376221 NTLUEZJJRQKRTI-UHFFFAOYSA-N 313.397 4.388 0 50 DIAA CCc1ccc(NC(=O)c2cc(-c3cccc(OC)c3)on2)cc1 423689 YPEIVRPKMFREFX-UHFFFAOYSA-N 322.364 4.165 0 50 DIAA Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1 463336 DKFDCHYVRSKAQJ-UHFFFAOYSA-N 324.424 4.003 0 50 DIAA CSc1ccccc1NC(=O)CSc1ccc(C)cc1 612007 AEWBWUPAOOCCDF-UHFFFAOYSA-N 303.452 4.448 0 50 DIAA CC(C)C(=O)OC[C@H]1CC2c3ccccc3C1c1ccccc12 1227734 ZPTIVGBWVHWTDX-WPUWVODUSA-N 306.405 4.483 0 50 DIAA biogenic Clc1sc(I)c(Cl)c1Cl 2173300 AUNILJJPQWWXOE-UHFFFAOYSA-N 313.374 4.313 0 50 DIAA COc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1 4279332 PENVVKIKYKDUTP-UHFFFAOYSA-N 313.441 4.032 0 50 DIAA CSC[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2Cl)C1 95509518 YICZFBUZYKXHQR-SNVBAGLBSA-N 316.829 4.086 0 50 DIAA O=C(c1noc2c1CCCCC2)N1CCC[C@@H]1C1CCCCC1 129010971 VNWSUTLDLPOELP-MRXNPFEDSA-N 316.445 4.128 0 50 DIAA O=C(Nc1ccc2cc[nH]c2c1)N[C@H]1CCCc2sccc21 194327366 DQAHNCULRBVWAO-AWEZNQCLSA-N 311.410 4.429 0 50 DIAA CC(=O)c1cc(C(F)(F)F)cc(Br)c1Cl 263624018 MQJYLPLIRWDXOF-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CC(C)(C)C[C@@H](NCc1cnccc1Cl)c1cccnc1 952868838 BDOZEGNPBYPRPZ-MRXNPFEDSA-N 303.837 4.397 0 50 DIAA O=C(O)c1c(NC2CCCCCC2)noc1-c1ccccc1 1704316393 ZNIPTFYFBKGHHK-UHFFFAOYSA-N 300.358 4.175 0 50 DIAA C[C@H](Cc1nnc(-c2cccc(C(F)(F)F)c2)o1)C(F)F 1875283427 RUPWZXZRHUQWGW-SSDOTTSWSA-N 306.234 4.199 0 50 DIAA O=C(CSCc1ccc(Cl)cc1)NC1CCCCCC1 316116 GOSHLWSHFRUTQF-UHFFFAOYSA-N 311.878 4.412 0 50 DIAA Cc1ccc(NC(=S)Nc2ccc3nc(C)c(C)nc3c2)cc1 445545 QSWXZUQMTJTSAQ-UHFFFAOYSA-N 322.437 4.364 0 50 DIAA COc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1OC 450708 DJKNGDHBZDHKGI-BJMVGYQFSA-N 317.772 4.009 0 50 DIAA CC(=O)c1cccc(NC(=O)/C=C/c2c(F)cccc2Cl)c1 473694 GITDFYROBCOSBD-CMDGGOBGSA-N 317.747 4.334 0 50 DIAA O=C1CCC[C@H](Sc2nnc(SC3CCCC3)s2)C1 1387003 FAQJMAPEWLKYCY-NSHDSACASA-N 314.501 4.177 0 50 DIAA CCCOc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 2291981 BZHOKRHEEJKAOE-UHFFFAOYSA-N 307.349 4.389 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc3c2CCCC3)c(C)c1 2820175 BIKFOMGARAWZRE-UHFFFAOYSA-N 309.409 4.200 0 50 DIAA O=c1c2ccccc2ncn1C(c1ccccc1)c1ccccc1 4610716 GXBBPLZHABACEZ-UHFFFAOYSA-N 312.372 4.034 0 50 DIAA CCc1ccc(C(=O)Nc2ccccc2Br)cc1 4842637 RLRWYOWJXBOLJR-UHFFFAOYSA-N 304.187 4.264 0 50 DIAA CC[C@H]1CCc2sc(C(=O)NCc3cccs3)cc2C1 5273225 QEHAGZWIZQHDIU-NSHDSACASA-N 305.468 4.255 0 50 DIAA C[C@H]1Cc2ccccc2N1C(=S)Nc1ccc(F)cc1F 6571968 YGSRWYGKDMJXSK-JTQLQIEISA-N 304.365 4.113 0 50 DIAA Clc1ccc2ncc(CNC34CC5CC(CC(C5)C3)C4)n2c1 8855331 OLKCUCNHBKYSHI-UHFFFAOYSA-N 315.848 4.046 0 50 DIAA C[C@@H](Sc1ccc2ccccc2n1)C(=O)Nc1ccc(O)cc1 11907400 JAFHCMVLWTVBNO-GFCCVEGCSA-N 324.405 4.060 0 50 DIAA O=C(CC1=CCCCC1)N1CCC[C@H](Nc2ccc(F)cc2)C1 12708906 QZRYXUPEVJYDOP-SFHVURJKSA-N 316.420 4.119 0 50 DIAA O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)c1ccco1 13115494 LNKCWNNBTAUSBN-UHFFFAOYSA-N 309.369 4.387 0 50 DIAA CC(C)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 19359520 FUEQIGHEMLEGLS-UHFFFAOYSA-N 308.469 4.128 0 50 DIAA CCCN1CCC[C@H](c2[nH]ncc2-c2ccc(Cl)cc2)C1 20865526 YLZKLSKGAWXIKH-AWEZNQCLSA-N 303.837 4.320 0 50 DIAA Cc1ccccc1-c1cc(Cl)ncc1C(=O)NC(C)(C)C 21997390 OMUYXAYJDVKDPJ-UHFFFAOYSA-N 302.805 4.239 0 50 DIAA CCn1ncc(-c2c(-c3ccccc3)ncn2CC(C)C)c1C 65395727 ZUUMHIQKQSWQIO-UHFFFAOYSA-N 308.429 4.398 0 50 DIAA CCc1ccc(C(=O)N(C)C[C@]2(c3ccccc3)CC2(C)C)[nH]1 220001798 OFDPCOVZWWPJLG-FQEVSTJZSA-N 310.441 4.017 0 50 DIAA Cc1ocnc1C(=O)N[C@@H](c1cccc(Cl)c1)C1CCCC1 434319715 ZDNPGXDXAQOWST-MRXNPFEDSA-N 318.804 4.298 0 50 DIAA C[C@@H](Cc1ncccc1Cl)N[C@H](C)c1cccc(F)c1F 1875263470 IKGWSOIJNFVJIA-WDEREUQCSA-N 310.775 4.295 0 50 DIAA COc1ccc(-c2nc(-c3ccsc3)nn2CC(C)C)cc1 1875323482 JSLHWZHVDLHGRS-UHFFFAOYSA-N 313.426 4.338 0 50 DIAA CC(C)(CNCc1ccc2c(c1)CCCC2)C1(O)CCCCC1 2325842129 PCMZWHJZFKISCH-UHFFFAOYSA-N 315.501 4.376 0 50 DIAA Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)o1 214491 QOTADBAKMSZKCW-UHFFFAOYSA-N 305.377 4.431 0 50 DIAA O=C(Nc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1 260134 IKLPNAIQWSCFKJ-UHFFFAOYSA-N 317.344 4.335 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(OC)cc2Cl)cc1 398808 JTBVSVZPOVFOEP-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA COc1ccc(O[C@@H](C)c2nc(-c3cccc(C)c3)no2)cc1 514490 GQPXCRKNUMVBCR-ZDUSSCGKSA-N 310.353 4.194 0 50 DIAA Clc1ccccc1-c1nnc2sc(-c3cccs3)nn12 2862152 OXPASGVFHUEXSO-UHFFFAOYSA-N 318.814 4.235 0 50 DIAA aggregator COc1ccccc1C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 4902548 HEZSGGVNWQBAPI-XXWNAHEMSA-N 313.441 4.030 0 50 DIAA CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1 6315183 VSPREIYQVGLNSL-UHFFFAOYSA-N 315.438 4.100 0 50 DIAA CCN(CC)CCN(CC)Cc1ccc(Cl)c(Cl)c1 19633089 LINYTPQWNGRXFB-UHFFFAOYSA-N 303.277 4.157 0 50 DIAA Cc1ccccc1[C@H]1CCCN1C(=O)NCc1ccc(F)cc1 36620834 UYKNEPDJILQZCW-GOSISDBHSA-N 312.388 4.181 0 50 DIAA CCc1cc([C@@H]2CCCN2C(=O)Nc2cccc(C)c2C)on1 64985008 NHMYLKYCORAUTK-INIZCTEOSA-N 313.401 4.223 0 50 DIAA Clc1ccc2nc(N3CCC[C@@H](c4ncc[nH]4)C3)sc2c1 77436268 AEWIMEHWVBNPKY-SNVBAGLBSA-N 318.833 4.057 0 50 DIAA Cc1cc(N2CCC[C@H]2c2cccc(N(C)C)c2)nc(C2CC2)n1 170630517 QLVUUNJJNJMKMK-SFHVURJKSA-N 322.456 4.070 0 50 DIAA O=C1CCCc2ccc(NC(=O)c3cccc4cccnc34)cc21 427053560 KFYAZWROWUBNTC-UHFFFAOYSA-N 316.360 4.006 0 50 DIAA Cn1cc(C(=O)NC2CC(C)(C)CC(C)(C)C2)c(C2CCC2)n1 622489160 VCQIQHWPGNOAEZ-UHFFFAOYSA-N 317.477 4.022 0 50 DIAA Cc1nc(C2CCN(c3ccnc4cc(F)ccc34)CC2)[nH]c1C 884707797 ZONXUFVLUILACA-UHFFFAOYSA-N 324.403 4.098 0 50 DIAA Cc1cnc(CN[C@H](Cc2ccccc2)C2CCCCC2)cn1 952862365 OLBRDRVLQGIWEZ-HXUWFJFHSA-N 309.457 4.066 0 50 DIAA CCN(Cc1ccc(-c2cccnc2)cc1)C[C@H]1CCCCO1 952975224 CQVYQBOROCCKLZ-HXUWFJFHSA-N 310.441 4.140 0 50 DIAA CC(=O)c1ccc(Oc2ccc(C(=O)c3ccccc3)cc2)nc1 953098606 NGAMSMKWUMKFGZ-UHFFFAOYSA-N 317.344 4.308 0 50 DIAA CCc1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1CC 1434900754 LVQPIRWIZQQQCB-HXUWFJFHSA-N 307.437 4.441 0 50 DIAA Cc1ccc(Cl)c(-c2nccn2[C@H]2CC[C@@H](N)CC2)c1F 1857670318 HQEGEMXFDZCCNI-TXEJJXNPSA-N 307.800 4.093 0 50 DIAA O=C(Nc1ccc(Cl)nc1)[C@@H]1C[C@@H]1c1ccccc1Cl 1875255503 HRJUKQIMASAAPA-VXGBXAGGSA-N 307.180 4.131 0 50 DIAA CC1(C)CN(C(=O)[C@@H]2C[C@@H]2Cc2ccccc2)c2ccccc2O1 2325841531 YSEAKOHHOWLVEN-DLBZAZTESA-N 321.420 4.069 0 50 DIAA CC(=O)Nc1ccc(NC(=O)c2cccc3ccccc23)cc1 296368 BKSYCGTYEZYKJM-UHFFFAOYSA-N 304.349 4.051 0 50 DIAA CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1 317845 MOKVTKRDFRFAKU-UHFFFAOYSA-N 324.424 4.326 0 50 DIAA O=CNc1ccccc1-c1ccc(-c2ccccc2NC=O)cc1 393116 HDLRCMROLVGHFY-UHFFFAOYSA-N 316.360 4.157 0 50 DIAA CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)c1 555054 ZLDRQASALOMPJT-CQSZACIVSA-N 313.422 4.317 0 50 DIAA c1ccc2c(CN3CCC(N4CCCCC4)CC3)cccc2c1 4986664 QZKNRVJRDBPXLO-UHFFFAOYSA-N 308.469 4.290 0 50 DIAA Cc1ccccc1[C@H]1CC(=O)c2c(C)nn(-c3ccccc3)c2C1 4992924 JMPCWGIRXVNXEY-MRXNPFEDSA-N 316.404 4.402 0 50 DIAA O=C(C1CCCCCC1)N1CCC[C@H](Nc2ccc(F)cc2)C1 12054739 JINIXQFRNVTXPG-SFHVURJKSA-N 318.436 4.199 0 50 DIAA C[C@H](Oc1ccccc1Cl)C(=O)Nc1cc(C(C)(C)C)on1 12380776 KASLFEFWXMZFJW-JTQLQIEISA-N 322.792 4.032 0 50 DIAA COc1ccc(NC(=S)N[C@H](C)c2cc(C)ccc2C)cc1 13931187 KZGLKAVNNDXRJL-CQSZACIVSA-N 314.454 4.360 0 50 DIAA CC/C=C/CC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1 55327621 GQLHTOMAJQENBG-HWKANZROSA-N 322.408 4.163 0 50 DIAA Cc1ccc2c(c1)[C@@H](NC(=O)Nc1ccccc1)CC(C)(C)O2 65364028 KSLCSMDWMFVZJA-INIZCTEOSA-N 310.397 4.419 0 50 DIAA Fc1cc2ncn(CCSCc3ccccc3)c2cc1F 225727945 CVJLDDNMZGXAOD-UHFFFAOYSA-N 304.365 4.248 0 50 DIAA O=C(O)c1ccc(CN[C@@H]2CCCC[C@H]2Cc2ccccc2)cc1 263565167 FHBHONNZPNHAKD-VQTJNVASSA-N 323.436 4.276 0 50 DIAA CC1(C)CCN(C(=O)c2nc3cccnc3s2)c2ccccc21 290598333 JGPDIRFYDMNEIJ-UHFFFAOYSA-N 323.421 4.019 0 50 DIAA CC(C)CCC[C@@H](C)NCc1cc(O)ccc1Br 315396758 JEKQZSCMTBCUHU-GFCCVEGCSA-N 314.267 4.459 0 50 DIAA CCCCN(Cc1cccc(Cl)c1)C(=O)NCCSC 426685279 JZEBYCPZBQNLMB-UHFFFAOYSA-N 314.882 4.015 0 50 DIAA Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1cncnc1 534579699 NRWWZRVGCUDIQX-UHFFFAOYSA-N 306.409 4.317 0 50 DIAA CCCC[C@H](c1cccnc1)N(C)C(=O)c1cc(C)oc1C 822823355 RHYWYVFRIQXCBC-QGZVFWFLSA-N 300.402 4.295 0 50 DIAA CCc1cc(O)ccc1-c1cc(C)c2cc(OC)cc(OC)c2n1 1772704356 AVSKAVITFRJESF-UHFFFAOYSA-N 323.392 4.495 0 50 DIAA C[C@H](NCC12COC(C)(C1)C2)c1nc(-c2ccccc2)cs1 1776007203 YKXZRJQZTPOKPB-TZYSRNFLSA-N 314.454 4.030 0 50 DIAA Cc1cc(C)nc(SCC2=NC(C)(C)Cc3ccccc32)n1 100026 PHJLNUSCNOHGCT-UHFFFAOYSA-N 311.454 4.010 0 50 DIAA CC(=O)[C@H](C)Sc1ncnc2scc(-c3ccccc3)c12 132308 BPWUVGXDPCSIBO-NSHDSACASA-N 314.435 4.428 0 50 DIAA Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2C)c(C)c1 146436 ZCASBAAYFDZZIK-UHFFFAOYSA-N 312.438 4.047 0 50 DIAA CC(=O)c1ccc2ccccc2c1OC(=O)C1[C@@H]2CCCC[C@@H]12 349651 OVLJHYZOODFASB-IAGOWNOFSA-N 308.377 4.384 0 50 DIAA CCc1ccccc1NC(=O)c1ccc(SC)cc1OC 372659 LFKUUMISUFVMCC-UHFFFAOYSA-N 301.411 4.232 0 50 DIAA CCOc1ccccc1NC(=O)COc1c(C)cc(C)cc1C 377893 USXLMYLXMUZKLI-UHFFFAOYSA-N 313.397 4.028 0 50 DIAA CCOc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 614219 OOMIWUDPFMCXSM-UHFFFAOYSA-N 309.287 4.356 0 50 DIAA CC(C)n1c([C@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 617095 GPWBCHQQMYVDEU-HNNXBMFYSA-N 319.408 4.138 0 50 DIAA CC(=O)N1N=C(c2cccs2)C[C@H]1c1c(F)cccc1Cl 1077284 DNGMUGINNDZSDR-ZDUSSCGKSA-N 322.792 4.238 0 50 DIAA CCOc1cccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)c1 2801133 NDCSBSQAHAKWBQ-UHFFFAOYSA-N 307.349 4.307 0 50 DIAA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@]12C 4023279 TTWYUPSVWLOIRF-YRYYUTHUSA-N 316.441 4.060 0 50 DIAA biogenic CCc1cccc(C)c1NC(=O)c1cc(F)c(F)c(F)c1F 6152509 ODVJSDWNEGWZAT-UHFFFAOYSA-N 311.278 4.366 0 50 DIAA COc1ccccc1CN(C)C(=O)Nc1ccc(Cl)cc1 18172872 VXLOMNKIMJVHPP-UHFFFAOYSA-N 304.777 4.013 0 50 DIAA FC(F)Sc1ccccc1Nc1nc(Cl)nc(Cl)n1 22016235 IMIVAHZTFIYMCI-UHFFFAOYSA-N 323.155 4.237 0 50 DIAA CCCCN(Cc1ccco1)Cc1cccn1-c1ccccn1 55195572 RQULIINLHSASFR-UHFFFAOYSA-N 309.413 4.268 0 50 DIAA CCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1OC 71385475 LHTSGXQKPXMDOW-UHFFFAOYSA-N 305.761 4.489 0 50 DIAA c1ccc(-c2nnc(CN3CCCCC[C@H]3c3ccco3)o2)cc1 77353864 TWYBHMJJVNAKJQ-INIZCTEOSA-N 323.396 4.447 0 50 DIAA CC(=O)c1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1 169743866 CVPMXQHBQZSDKH-UHFFFAOYSA-N 303.402 4.004 0 50 DIAA in-vitro Fc1ccc(OC(F)F)cc1-c1noc(-c2ccsc2)n1 252482303 DCQDGPCGXQDKQG-UHFFFAOYSA-N 312.272 4.206 0 50 DIAA CN(C)CCCN1c2cc(Cl)ccc2S[C@H]2C=CC=C[C@H]21 252489579 JUIPSBKQGLNCMP-ZBFHGGJFSA-N 320.889 4.067 0 50 DIAA O=C(Nc1ccncc1F)N1CCCC2(CCCCC2)CC1 252494031 NIVHVHBHPKSGOJ-UHFFFAOYSA-N 305.397 4.189 0 50 DIAA Cc1nc(Cc2ccccc2)sc1C(=O)O[C@H]1C=CCCC1 733443397 PFXLQZOJERGHMT-HNNXBMFYSA-N 313.422 4.308 0 50 DIAA C[C@@H]1CC(NC(=O)NCCc2cccc(Cl)c2)C[C@@H](C)C1 1311601270 HXYVPJJCJSKJFL-STQMWFEESA-N 308.853 4.006 0 50 DIAA O=C(O)[C@@H]1CC[C@H](C2CCC2)N1Cc1ccc2ccccc2c1 1875283431 RZOQOGIAYVWOTB-MOPGFXCFSA-N 309.409 4.058 0 50 DIAA COc1cccc(-c2nccn2Cc2cnc(C(C)C)s2)c1 1875291236 SABUYFSRCNLIIL-UHFFFAOYSA-N 313.426 4.187 0 50 DIAA CCOc1ccc2c(=O)c(-c3nc4ccccc4s3)coc2c1 83625 LPWMNVUHMXXHEQ-UHFFFAOYSA-N 323.373 4.468 0 50 DIAA COc1ccc([C@H]2S[C@@H](C)C(=O)N2c2ccc(C)cc2)cc1 255905 IHMXFFJUMJWKHB-SCLBCKFNSA-N 313.422 4.171 0 50 DIAA CC1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 270073 MJZGHEKQNMAGRM-UHFFFAOYSA-N 321.486 4.155 0 50 DIAA Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)n1 310289 XOMZIARGIYGRDS-LJQANCHMSA-N 315.376 4.161 0 50 DIAA COc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1Cl 572330 VTWHSSCOUUDAED-UHFFFAOYSA-N 319.788 4.388 0 50 DIAA COc1ccc(C(=O)CCNc2cccc(C(F)(F)F)c2)cc1 616700 QBWUZCULWSDCDJ-UHFFFAOYSA-N 323.314 4.399 0 50 DIAA CN(C)CCSC(=O)N(c1ccccc1)c1ccccc1 2016716 VPYBPZFIOYLTHK-UHFFFAOYSA-N 300.427 4.240 0 50 DIAA c1ccc(-c2noc(COc3ccc4c(c3)CCCC4)n2)cc1 2864432 KMRDFCIPUJQHIF-UHFFFAOYSA-N 306.365 4.194 0 50 DIAA COc1ccc(-c2n[nH]c(C)c2Oc2ccccc2)c(O)c1C 4756236 XTIHFIMJONRYQD-UHFFFAOYSA-N 310.353 4.200 0 50 DIAA CC[C@H](C(=O)Nc1cc(Cl)ccc1C(=O)O)c1ccccc1 5060006 VRZCIYJFUWKAOW-ZDUSSCGKSA-N 317.772 4.171 0 50 DIAA COc1ccc(C[C@H](C)NCc2ccccc2C(F)(F)F)cc1 12383624 CTTRIVBSWYFXMI-ZDUSSCGKSA-N 323.358 4.435 0 50 DIAA CC[C@H](C)c1ccc([C@@H](C)NC(=O)c2c(C)noc2C)cc1 16604766 ZRMXKMAFUOCRBL-NWDGAFQWSA-N 300.402 4.296 0 50 DIAA CCCCc1nc(CN2CCC[C@H]2c2ccc(F)cc2)c[nH]1 72166755 BOUPSXFICKVPIV-KRWDZBQOSA-N 301.409 4.229 0 50 DIAA Cc1noc(C)c1[C@@H](C)CNC(=O)N(C)C1CCC(C)(C)CC1 151555771 HSLRGHBBKAPEOE-LBPRGKRZSA-N 321.465 4.005 0 50 DIAA C[C@@]1(Cc2ccccc2)CCCN1c1ccc(C(F)(F)F)nn1 170596917 ONTFCCUOEZGPPW-INIZCTEOSA-N 321.346 4.097 0 50 DIAA O=C(O)CCCCCCNCc1cccc(OC2CCCC2)c1 170612885 KXRPXLVKAOUFCI-UHFFFAOYSA-N 319.445 4.133 0 50 DIAA Cc1sc(/C=C/c2cccc(OC(C)C)c2)nc1C(=O)O 225792874 GTYAKCIYWZZURQ-BQYQJAHWSA-N 303.383 4.107 0 50 DIAA C[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1ccc(-n2ccnc2)cc1 245285424 XDVRKARJJUBLEL-YFVXUABPSA-N 321.468 4.348 0 50 DIAA Fc1c(Br)cc(Br)cc1C(F)F 263624848 URRCYQOONSMHGG-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA C=Cc1ccc(NC(=O)N(CC)Cc2cnn(C(C)C)c2)cc1 299781018 VMMDRTTUIUXKQC-UHFFFAOYSA-N 312.417 4.161 0 50 DIAA CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)[C@H]1CC12CCCCC2 426394755 XAWIZNDYHBYEKS-QGZVFWFLSA-N 323.440 4.006 0 50 DIAA Cc1nc(C(C)(C)C)sc1[C@H](C)NCc1cccc(N)c1 665233221 BTBYODVHILGERN-NSHDSACASA-N 303.475 4.182 0 50 DIAA O=C1[C@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12 1875335072 RNKBROMGPBKNFK-KRWDZBQOSA-N 322.795 4.409 0 50 DIAA c1ccc(-n2cc3c(n2)CCC[C@@H]3NCC2CCCCC2)cc1 1875359023 REVSXMYTBWDNNO-IBGZPJMESA-N 309.457 4.420 0 50 DIAA CC1([C@]2(C)C[C@H]2NC(=O)C2(c3ccccc3)CC(F)(F)C2)CC1 1875392403 SATOWYKKHBUDFP-RHSMWYFYSA-N 319.395 4.048 0 50 DIAA C[C@H](CCc1ccccc1)NC(=O)/C=C/c1ccccc1Cl 318301 GJGUCVWTRKNLIY-SZGUKTLCSA-N 313.828 4.491 0 50 DIAA CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1N 484474 DJGYERMBEZJSQG-UHFFFAOYSA-N 316.209 4.481 0 50 DIAA CCCc1ccc(Oc2cc(-n3nc(C)cc3C)ncn2)cc1 1227002 LYSIZEKDLCYAPA-UHFFFAOYSA-N 308.385 4.024 0 50 DIAA COC(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1 1406025 HLXHDXRVKGTGOC-UHFFFAOYSA-N 311.164 4.359 0 50 DIAA CCC[C@H](C)NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2773737 HQPJVGJCWARKBZ-UWVGGRQHSA-N 304.217 4.066 0 50 DIAA COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1OC 4123962 HIEUKZAEHOYREI-ZRDIBKRKSA-N 307.349 4.128 0 50 DIAA Cc1ccccc1CNc1ccc(N2CCOCC2)c(Cl)c1 4911835 HSGGPXOFAMGJFK-UHFFFAOYSA-N 316.832 4.097 0 50 DIAA CC[C@H]1SC(N2CCCCCC2)=NN=C1c1ccccc1 5023882 ZCJGPMSGQGJEMM-OAHLLOKOSA-N 301.459 4.148 0 50 DIAA Clc1ccc(SCc2nc(-c3cccnc3)no2)cc1 14787035 CODITZHKBQFFKZ-UHFFFAOYSA-N 303.774 4.077 0 50 DIAA O=C(N[C@@H](c1ccccc1)c1cccnc1)c1ccccc1Cl 15839605 WVEMCZLIJXHQTK-SFHVURJKSA-N 322.795 4.254 0 50 DIAA COc1ccc(C)cc1NC(=O)[C@@H](C)SCc1ccccc1 16319472 TZECVEMPXLXJGZ-CQSZACIVSA-N 315.438 4.264 0 50 DIAA COc1cccc([C@@H]2CCCN2C(=O)CCc2cccs2)c1 77454273 ZHYMWGQAXNTBES-KRWDZBQOSA-N 315.438 4.053 0 50 DIAA CCCCSCc1cc(-c2nc([C@@H]3CCOC3)no2)oc1C 96132570 RYZPHHCBXGLPFA-GFCCVEGCSA-N 322.430 4.175 0 50 DIAA Cc1cccc([C@@H]2CCCN2C(=O)c2noc3c2CCCC3)c1C 125498704 OLPKMIVPYQAKTQ-KRWDZBQOSA-N 324.424 4.148 0 50 DIAA CC1(C)C[C@@H](NCc2cccc(OC3CCCC3)c2)CCO1 160464560 QQWGEJXCBISCOL-INIZCTEOSA-N 303.446 4.055 0 50 DIAA C[C@H](O)[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C 257346211 UZBALNKEQDFPSB-VJXHKGSHSA-N 320.517 4.387 0 50 DIAA CC(C)c1ccoc1C(=O)N1CCC(c2ccc(O)cc2)CC1 284560581 QJIAJVRWDHCMHS-UHFFFAOYSA-N 313.397 4.128 0 50 DIAA c1cc(CN2CCCC[C@H]2c2nnc(C3CCC3)o2)cs1 286167608 IORQCMBZTQAQNE-AWEZNQCLSA-N 303.431 4.126 0 50 DIAA CC(C)N(C)C(=O)N1C[C@H](c2ccccc2)[C@@H]2CCCC[C@H]21 471629004 RXUMPNHAPUCKHK-RCCFBDPRSA-N 300.446 4.105 0 50 DIAA C[C@@H](C1CCCCC1)N(C)Cc1ccc(C(=O)O)c(Cl)c1 902545621 JECJMTUPKTYZOW-LBPRGKRZSA-N 309.837 4.439 0 50 DIAA COc1ccc(O)cc1CN1CCC[C@H](c2cccc(C)c2)C1 952964348 NPUVPOJPEZNIHO-KRWDZBQOSA-N 311.425 4.089 0 50 DIAA COc1ccc2c(=O)c(Oc3ccccc3F)c(C)oc2c1C 306740 RXORBSWNYTVNTO-UHFFFAOYSA-N 314.312 4.350 0 50 DIAA COc1ccc(C)cc1NC(=O)CSCc1ccccc1C 450346 NBMJBKMYEPNWAP-UHFFFAOYSA-N 315.438 4.184 0 50 DIAA Cc1cccc(C)c1NC(=S)NC(=O)c1ccccc1Cl 452014 BFMMPPVBNGPNCE-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA N=c1c2c(n(Cc3ccc(Cl)cc3)c3ccccc13)CCC2 3878315 IFVCOIBHNLBWFY-UHFFFAOYSA-N 308.812 4.311 0 50 DIAA biogenic C[C@@H](CN1CC=CCC1)[C@@](O)(Cc1ccccc1)c1ccccc1 4582612 JRLONDNYHCBKKH-UGKGYDQZSA-N 321.464 4.015 0 50 DIAA CC(=O)C(C(C)=O)[C@@H]1c2ccccc2Oc2ccc(Cl)cc21 4634821 UVMXTWKYFJFXEM-GOSISDBHSA-N 314.768 4.372 0 50 DIAA Cc1ccccc1[C@@H]1CC(=O)c2c(C)nn(-c3ccccc3)c2C1 4992925 JMPCWGIRXVNXEY-INIZCTEOSA-N 316.404 4.402 0 50 DIAA C[C@H]1C[C@H](C)CN(C(=O)Nc2cccc(C(F)(F)F)c2)C1 6700120 DEYMRBBKXAPZQS-QWRGUYRKSA-N 300.324 4.215 0 50 DIAA O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccc2F)no1 6872773 PKMIBDXMANJZNT-UHFFFAOYSA-N 318.254 4.011 0 50 DIAA CN(C(=O)c1ccc2ncsc2c1)[C@H]1CCCc2ccccc21 32481102 RSJDXBOPJAUTKR-KRWDZBQOSA-N 322.433 4.446 0 50 DIAA CSc1ccc(-c2nccn2[C@@H](C)Cc2cc(C)[nH]n2)cc1 72407503 CJIZOQRPDQIHNR-ZDUSSCGKSA-N 312.442 4.107 0 50 DIAA CC[C@](C)(NC(=O)c1cc(Cl)ccc1C)c1nc(C)cs1 151614039 RFTQRCFAPGPGQD-INIZCTEOSA-N 322.861 4.469 0 50 DIAA C1=C(c2ccc3c(c2)CN(Cc2ccccn2)CCO3)CCCC1 299796293 OXOWWLQJUWNKHO-UHFFFAOYSA-N 320.436 4.434 0 50 DIAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc(-c2cnc[nH]2)cc1 1618254234 LTWCCECXOWHUCI-UHFFFAOYSA-N 315.735 4.122 0 50 DIAA O=C(Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1 77974 PDRZOLRKTPJCNY-UHFFFAOYSA-N 316.360 4.191 0 50 DIAA biogenic O=C1c2ccccc2N[C@H](c2ccc(O)cc2)N1c1ccccc1 104487 HOTCTNARJASYBM-IBGZPJMESA-N 316.360 4.163 0 50 DIAA COc1ccc(C(=O)Nc2cccc3ccccc23)cc1OC 162978 SERMHEBPCSCENR-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA CCCn1c(SCC(=O)c2ccccc2)nc2ccccc21 407664 GMIKEJXNGJZWHH-UHFFFAOYSA-N 310.422 4.421 0 50 DIAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(F)c2)c1 471998 KASHXJGJSKQHKS-UHFFFAOYSA-N 320.751 4.080 0 50 DIAA Cc1cc(C)c2c(CC(=O)N[C@H](C)c3ccccc3)coc2c1 1105725 MDHILRXPEVWLJT-OAHLLOKOSA-N 307.393 4.470 0 50 DIAA CCNc1nc2ccccc2n1Cc1c(F)cccc1Cl 4024752 ZCWBXCBJNOWQBN-UHFFFAOYSA-N 303.768 4.309 0 50 DIAA Cc1c(NC(=O)CC(C)C)cccc1-c1nc2ncccc2o1 4841851 VMHOXYAHAWDRSC-UHFFFAOYSA-N 309.369 4.183 0 50 DIAA c1csc(-c2nnc3sc(-c4cc5ccccc5[nH]4)nn23)c1 13690933 MTQRXPGXGYZJRF-UHFFFAOYSA-N 323.406 4.063 0 50 DIAA COCCC[C@H]1CCCN(C(=O)c2ccc3oc(C)cc3c2)C1 82098611 IXNXYFKQTAUVDB-OAHLLOKOSA-N 315.413 4.020 0 50 DIAA Cc1n[nH]c([C@H]2CCCN2Cc2ccc(-c3ccccc3)s2)n1 102540441 GQDONDDIXDNOPQ-MRXNPFEDSA-N 324.453 4.179 0 50 DIAA Cc1cc(NC(=O)N[C@@H]2CCOC(C)(C)C2)cc(C)c1Cl 408427281 NOLYXRRDNZWDBC-GFCCVEGCSA-N 310.825 4.036 0 50 DIAA O=C(c1ncoc1C1CC1)N1CCCCc2cc(Cl)ccc21 622959661 IUIFXOOETQZLCW-UHFFFAOYSA-N 316.788 4.189 0 50 DIAA CCc1csc(CN[C@@H](C)CCc2c[nH]c3ccccc23)n1 823542187 DXTFRKVXCALSHX-ZDUSSCGKSA-N 313.470 4.298 0 50 DIAA Cc1ccsc1CN(C)Cc1cc(CN2CCCC2)cs1 1506418644 ULVXCZNAVWHVTH-UHFFFAOYSA-N 320.527 4.346 0 50 DIAA CCc1c(C(=O)Nc2cnn(C(C)(C)C)c2C)csc1C 2325781221 YRZWEVISNMRXIM-UHFFFAOYSA-N 305.447 4.131 0 50 DIAA OCCCCN[C@@H]1CCCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840446 APELHARSBWSKBO-CZUORRHYSA-N 316.272 4.382 0 50 DIAA Cc1cc(C)c(C)c(/C=C2/N=C(c3ccccc3)OC2=O)c1C 59625 PUYZEQMIROKVAL-WOJGMQOQSA-N 305.377 4.265 0 50 DIAA Cc1ccc2c(c1)[C@H](c1ccccc1Br)CC(=O)N2 203932 MNULPIVQNYUIBP-LBPRGKRZSA-N 316.198 4.232 0 50 DIAA O=S(=O)(NC1CCCCCCC1)c1ccc2ccccc2c1 449862 RTMDTQDCTJVWLA-UHFFFAOYSA-N 317.454 4.231 0 50 DIAA COc1cccc(N2C(=O)C=C(C)[C@@H]2c2ccc(Cl)cc2)c1 462522 MJNRUAAPPJEDQH-GOSISDBHSA-N 313.784 4.383 0 50 DIAA Cc1ccc(-c2cc(C(=O)O)n(-c3cccc(Cl)c3)n2)cc1 732376 WYZDTQQDCZODCW-UHFFFAOYSA-N 312.756 4.199 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2 3136909 OQEPEQZYLMHYPW-UHFFFAOYSA-N 324.258 4.078 0 50 DIAA CSc1ccccc1C(=O)NCCSc1ccc(C)cc1 5068732 BEFLUSLSNRHSEC-UHFFFAOYSA-N 317.479 4.239 0 50 DIAA O=Cc1ccc2c3c(ccc(C(=O)Nc4ccccc4)c13)CC2 6475614 SGFJBKOSWUJKJE-UHFFFAOYSA-N 301.345 4.003 0 50 DIAA CCc1cc(-c2nnc(S)n2-c2cccc(C)c2)cs1 6519556 CVJJJMKMVUDJTK-UHFFFAOYSA-N 301.440 4.155 0 50 DIAA CC1C[C@@H](C)N(C(=O)c2cc(-c3ccc(F)cc3)no2)[C@H](C)C1 6872605 YGXSIECDCBRGFF-CHWSQXEVSA-N 316.376 4.130 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(C(C)(C)C)on1 12380772 PQBTYWXRIJLVCV-JTQLQIEISA-N 322.792 4.032 0 50 DIAA Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)o1 14911045 FMXLEMWCQATKJI-UHFFFAOYSA-N 316.357 4.411 0 50 DIAA CC(C)Cc1cn[nH]c1[C@@H]1CCCN(Cc2cccs2)C1 20204861 BPJYMUCQDIIJDJ-CQSZACIVSA-N 303.475 4.049 0 50 DIAA CCCNCCCOc1c(Cl)cc(Cl)c2cccnc12 96028210 MDCLQZGEKDMVTA-UHFFFAOYSA-N 313.228 4.310 0 50 DIAA Cc1nc(C(=O)Nc2ccc(SC(C)(C)C)cc2C)co1 188357658 QNIYTXRVTMMECK-UHFFFAOYSA-N 304.415 4.434 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)N1CCC[C@@]1(CO)CC(C)C 240707818 HQRKYRHRKDALER-KRWDZBQOSA-N 324.852 4.053 0 50 DIAA Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 241588088 OZLZGUXDBDHJOA-AYDFFVQHSA-N 301.430 4.154 0 50 DIAA CCC(CC)n1ccc(C(=O)Nc2cc(OC)ccc2Cl)n1 269324016 RSVIWKJHNXRSDD-UHFFFAOYSA-N 321.808 4.159 0 50 DIAA O=C(NCC1(c2ccccn2)CCC1)Nc1ccsc1Cl 367580582 OLMNFORRVVNNJG-UHFFFAOYSA-N 321.833 4.040 0 50 DIAA O=C(Nc1ccc(COC2CCCC2)cc1)N1CCC=C(F)C1 408514013 OVYGSGXQRFKFII-UHFFFAOYSA-N 318.392 4.237 0 50 DIAA O=C(Nc1ccc(C2CCC2)cc1)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21 489758651 HLRIVKQAEPRVPQ-HSALFYBXSA-N 318.420 4.414 0 50 DIAA Cc1sc2nc(SC[C@H]3C[C@@H]4C[C@@H]4C3)nc(N)c2c1C 1656215845 XBGZSLDCNNJVOV-JGPRNRPPSA-N 305.472 4.029 0 50 DIAA COCC[C@@H]1CCCN(c2cc(C)c3cc4c(cc3n2)CCC4)C1 1704298910 LPCWPVNYANESES-INIZCTEOSA-N 324.468 4.285 0 50 DIAA Cc1cccc(-c2ccc(NCc3cnc(C4CC4)[nH]3)nc2)c1 2325788773 BDHXNQOECIJNNV-UHFFFAOYSA-N 304.397 4.270 0 50 DIAA CC(=O)N(C)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 31680 PQMOBYYTBVVSKK-UHFFFAOYSA-N 324.424 4.219 0 50 DIAA C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1 426457 JWIWASBOBFIAPX-UHFFFAOYSA-N 319.412 4.118 0 50 DIAA O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)s1 1054958 DHJVUYGFVUBFEN-UHFFFAOYSA-N 322.227 4.252 0 50 DIAA O=P(Oc1ccccc1)(Oc1ccccc1)N1CCCC1 2506187 DSQBKNOVOLZUNZ-UHFFFAOYSA-N 303.298 4.348 0 50 DIAA COc1cccc(-c2cc(C(=O)O)c3cccc(Cl)c3n2)c1 2526028 XCOJVNBQMOUPER-UHFFFAOYSA-N 313.740 4.262 0 50 DIAA Cc1ccccc1CSCCNC(=O)Nc1ccccc1 2817356 ATICJJUNAURULO-UHFFFAOYSA-N 300.427 4.050 0 50 DIAA O=C(CCCOc1ccccc1)Nc1ccc(F)c(Cl)c1 2989365 KAAXMZVIDUVBPU-UHFFFAOYSA-N 307.752 4.277 0 50 DIAA Cc1ccccc1OCCOCCOc1cccc2cccnc12 2994739 NDGVJBLLVUDVCY-UHFFFAOYSA-N 323.392 4.018 0 50 DIAA COc1ccccc1[C@](O)(c1ccccc1)c1ccc(C)cc1 4529798 HFRJUPRCNXEFKO-NRFANRHFSA-N 304.389 4.288 0 50 DIAA c1ccc(-c2cc(NCCN3CCCC3)c3ccccc3n2)cc1 4541734 OFJOGASATYCYAV-UHFFFAOYSA-N 317.436 4.410 0 50 DIAA O=C(/C=C/c1cccc2ccccc12)NCc1ccc(F)cc1 5739862 ZMAYDKVLSYWYEM-JLHYYAGUSA-N 305.352 4.309 0 50 DIAA Cc1ccccc1-n1c(S)nnc1-c1csc(C)c1C 6533991 INFUDCDYHPXJEN-UHFFFAOYSA-N 301.440 4.210 0 50 DIAA COc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1 7538625 KAJDCKMYWRSOAI-UHFFFAOYSA-N 311.356 4.384 0 50 DIAA CC[C@H](C)[C@H](N)c1nnc(SCc2cccc(Cl)c2)o1 7952021 ALDQXBYSACIHTH-CABZTGNLSA-N 311.838 4.061 0 50 DIAA CCCCc1nnc2sc(-c3cc(C)nc4ccccc34)nn12 11278440 SEMWAAPEVYVPDI-UHFFFAOYSA-N 323.425 4.052 0 50 DIAA CCN(CC)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 13556179 MLEJCMBLQQWZQP-UHFFFAOYSA-N 317.433 4.481 0 50 DIAA Cc1ccc(C(C)C)c(OCCCCN2C[C@H](C)O[C@@H](C)C2)c1 20167344 VCQXBKQYABSASJ-ROUUACIJSA-N 319.489 4.387 0 50 DIAA Cc1ccc(CNCC(O)(c2ccccc2)c2ccccc2)cc1 20219094 HFQURHVTBHPWLD-UHFFFAOYSA-N 317.432 4.021 0 50 DIAA Clc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55542942 VLKVUUJCXRPOCU-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA COc1ccc(C)cc1-c1ccc(-c2nc(C(C)C)no2)cn1 72174588 BKTJIMTWTUWRTI-UHFFFAOYSA-N 309.369 4.239 0 50 DIAA Cc1ccc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)nn1 77134204 OADAWNJZFJLHBS-UHFFFAOYSA-N 320.352 4.221 0 50 DIAA Cc1cc2c(N3CCC[C@H]3c3ccc(Cl)cc3)nccn2n1 302336563 VPIZPGAPGUKOMO-HNNXBMFYSA-N 312.804 4.033 0 50 DIAA Cc1cccc(-c2nsc(N[C@H](C)c3cccc(O)c3)n2)c1 1163037115 LKVRVRCFHOGUTG-GFCCVEGCSA-N 311.410 4.392 0 50 DIAA Clc1ccc2nc(N3CCC[C@@H]3c3nccs3)cnc2c1 1167040053 BDQOHWLKINOVDI-CYBMUJFWSA-N 316.817 4.081 0 50 DIAA Cc1oc(-c2ccccc2)nc1Cn1cc2ccccc2cc1=O 2325821403 MBYMMVPDFXVGHU-UHFFFAOYSA-N 316.360 4.013 0 50 DIAA Nc1c(C(=O)c2ccccc2)oc2ccc(Br)cc12 97827 SBFAYONAJFSEPC-UHFFFAOYSA-N 316.154 4.009 0 50 DIAA in-vivo COc1ccc(Br)cc1CN[C@@H]1CCCC[C@H]1C 183656 UKLQDVAMCDQMPL-BXUZGUMPSA-N 312.251 4.126 0 50 DIAA Cc1ccccc1-c1nnc(SCc2ccc(F)cc2)o1 199306 OYUKMLIKYHZZBC-UHFFFAOYSA-N 300.358 4.476 0 50 DIAA COc1c(Cl)cc(C(=O)Oc2ccc(F)cc2)cc1Cl 1121347 MJSZHPKPBNORTK-UHFFFAOYSA-N 315.127 4.360 0 50 DIAA O=C(CSCc1c(Cl)cccc1Cl)N1CCCCC1 2838715 SUGUAYSZJWJSJF-UHFFFAOYSA-N 318.269 4.239 0 50 DIAA O=C(C[C@H](c1ccccc1)c1ccccc1Cl)N1CCCC1 12711211 FBPCWEBHJXDLJA-QGZVFWFLSA-N 313.828 4.484 0 50 DIAA O=C(NCC1CCCCC1)Nc1ccccc1Br 13746560 KHLJFBIXRMIYRM-UHFFFAOYSA-N 311.223 4.151 0 50 DIAA CCCCC(=O)Nc1ccc(C)cc1NC(=O)[C@H]1CC=CCC1 55324821 DPUJROSBFBUYHE-HNNXBMFYSA-N 314.429 4.419 0 50 DIAA Cc1ccc2c(C)c(C(=O)N3CCC[C@@H]3c3cc(C)on3)oc2c1 92028758 NGDGNCSZAVCSLL-MRXNPFEDSA-N 324.380 4.323 0 50 DIAA C[C@@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@H](C)C2=C1[C@H]1CC[C@H]2C1 101002973 FTJRACLRIHXNNT-MDLJMBGESA-N 316.466 4.231 0 50 DIAA Cc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1Cl 145716572 LQUZUDVNSRABGI-UHFFFAOYSA-N 316.209 4.103 0 50 DIAA CC(C)(C)OC(=O)N1CC[C@@H](Cc2ccccc2)C(F)(F)C1 309969192 HSRYRLANXPSZTB-AWEZNQCLSA-N 311.372 4.121 0 50 DIAA C=CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1 1338395835 XVNALIKNICKWIN-INIZCTEOSA-N 303.814 4.062 0 50 DIAA COc1csc(C(=O)Nc2cccc(-c3ccncc3)c2)c1 1875309284 DRRHUZBHUUCEEK-UHFFFAOYSA-N 310.378 4.071 0 50 DIAA O=C(Nc1cccc(Cl)c1)c1ccccc1Br 101483 HHOCMNOMFNBDSB-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA CCOc1cc(OCC)c(C(=O)c2ccccc2)cc1OCC 156591 ATJSQHQJQSASKB-UHFFFAOYSA-N 314.381 4.114 0 50 DIAA O=c1c2cc(-c3ccccc3)sc2ncn1Cc1ccccc1 307021 VHNOQIDBIAEENJ-UHFFFAOYSA-N 318.401 4.173 0 50 DIAA CCOc1ccc(C(=O)c2ccc(Cl)cc2)cc1OCC 2888104 OLAOZDJEBZEDBR-UHFFFAOYSA-N 304.773 4.368 0 50 DIAA O=C(CCc1cccs1)Nc1ccc(Br)cc1 4540245 POMMRRIGFPNQNN-UHFFFAOYSA-N 310.216 4.082 0 50 DIAA Cc1cc(OC[C@H](O)CN2[C@@H](C)CCC[C@@H]2C)ccc1C(C)C 5006174 AKQJFRFSGLFOOG-OKZBNKHCSA-N 319.489 4.121 0 50 DIAA Cc1ccc([C@H]2C[C@H]2c2nnc(S)n2Cc2ccccc2)cc1 6556802 BAFJXKRILKTZMP-IAGOWNOFSA-N 321.449 4.195 0 50 DIAA O=C(NC1CCCC1)c1cccnc1-c1nc2ccccc2s1 6661314 MPAASQFDHPUHEU-UHFFFAOYSA-N 323.421 4.031 0 50 DIAA FC(F)[C@@H]1C[C@@H](C23CC4CC(CC(C4)C2)C3)Nc2ccnn21 13959422 PCGOCMMQQWNASN-OXMMTESCSA-N 307.388 4.090 0 50 DIAA Cc1noc(C)c1CN1CCCC[C@H]1CCc1cccs1 20543027 RUWCZIKKWPBTIF-HNNXBMFYSA-N 304.459 4.340 0 50 DIAA Fc1cccc(F)c1CC[C@@H]1CCCN(Cc2cscn2)C1 72138840 JPUYPWBNDPDDLF-ZDUSSCGKSA-N 322.424 4.266 0 50 DIAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2c(C)noc2C)C1 91563138 GNJSDEYDUKEEFQ-GOSISDBHSA-N 304.434 4.167 0 50 DIAA CC[C@H](Nc1ccc2c(c1)NC(=O)CC2)c1cc(F)ccc1F 179883404 RPEABHFHRBUVNV-INIZCTEOSA-N 316.351 4.413 0 50 DIAA FC(F)(F)Oc1cccc(-c2ccc(Br)cn2)c1 253532774 APJTXCCSMVMUOQ-UHFFFAOYSA-N 318.092 4.410 0 50 DIAA in-vitro Cc1ccnc2ccc(-c3nc([C@@H]4CC4(Cl)Cl)no3)cc12 896812929 IYUKTOHVDVEPIP-NSHDSACASA-N 320.179 4.254 0 50 DIAA CC[C@@H](NC[C@@H](O)c1cccc(F)c1)c1ccc(Cl)cc1 916994715 BHBIYVWUQKPBSN-IAGOWNOFSA-N 307.796 4.253 0 50 DIAA COc1ccc(Cn2cc(-c3ccc([C@H](C)OC)cc3)cn2)cc1 1506416599 XFFMCXZTTDXIKD-HNNXBMFYSA-N 322.408 4.314 0 50 DIAA O=C(O)CCCN(Cc1ccc(Cl)cc1)CC1C[C@H]2C[C@@H]2C1 1615554975 ZPISJPKBAINONX-HOTGVXAUSA-N 321.848 4.053 0 50 DIAA Cc1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1 450592 OLVSLDPDSAENEI-UHFFFAOYSA-N 324.405 4.176 0 50 DIAA CCOc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1 1227476 FZRFZTIOLIEYGR-UHFFFAOYSA-N 324.468 4.024 0 50 DIAA Cc1snc2sc(C(=O)c3ccc(Cl)cc3)c(N)c12 1398264 ABPJYRWRFBLLHY-UHFFFAOYSA-N 308.815 4.133 0 50 DIAA Cc1ccc(-n2nc(-c3ccc(Cl)cc3)cc2C(=O)O)cc1 25761339 DFRLNCJVNDZTJX-UHFFFAOYSA-N 312.756 4.199 0 50 DIAA C[C@@H](NCc1cnn(CC(F)(F)F)c1)c1cccc(C2CC2)c1 340268247 RALSOBDOZZLPGN-GFCCVEGCSA-N 323.362 4.174 0 50 DIAA COc1cccc(CN[C@H](CC(C)C)c2cccnc2)c1F 952980708 IATGNUCHZZUYLN-MRXNPFEDSA-N 302.393 4.106 0 50 DIAA COc1ccc(-c2cnc3cccc(F)c3c2)c(OC)c1OC 1240932826 LRCRLRTXCCCACF-UHFFFAOYSA-N 313.328 4.067 0 50 DIAA Cc1[nH]c2c(C(=O)N(C)[C@H](C)c3ccncc3)cccc2c1C 1506402531 PQLZJVLHUDQGKS-CQSZACIVSA-N 307.397 4.013 0 50 DIAA CCc1cccc(CC)c1NC(=O)COc1ccc(C)c(C)c1 145180 DPCKWKJTVJKCFN-UHFFFAOYSA-N 311.425 4.446 0 50 DIAA CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2cc1OC 189793 AKUXEGDQSAHBBH-UHFFFAOYSA-N 310.349 4.465 0 50 DIAA biogenic O=c1c2ccccc2nc(C(F)(F)F)n1-c1ccc(Cl)cc1 363200 KVXFYDMVZINQFE-UHFFFAOYSA-N 324.689 4.058 0 50 DIAA Cc1cc(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2)c(C)s1 1075641 NMOFDVAZSKDQMA-UHFFFAOYSA-N 323.483 4.463 0 50 DIAA O=c1cc(CSc2cccc3cccnc23)c2ccccc2[nH]1 4632190 MPUWZPYSCVGIJN-UHFFFAOYSA-N 318.401 4.369 0 50 DIAA O=C(Cc1ccc(F)cc1)Nc1ccc(F)c(C(F)(F)F)c1 4986202 AGDGQHOTTIVWCF-UHFFFAOYSA-N 315.241 4.165 0 50 DIAA COc1cccc(C(=O)Nc2cc(C)nc3ccc(C)cc23)c1 16651056 PAYONDIZMXDMRO-UHFFFAOYSA-N 306.365 4.113 0 50 DIAA COc1ccccc1CCNCc1ccc(C(F)(F)F)cc1 19720515 BWJAHHBQBBUEGV-UHFFFAOYSA-N 309.331 4.046 0 50 DIAA Cn1cc(-c2ncc[nH]2)c(-c2ccc(Oc3ccccc3)cc2)n1 72149373 CGSJERMUNHTHJA-UHFFFAOYSA-N 316.364 4.270 0 50 DIAA CCCSc1ccc(NC(=O)N2CCC(F)(F)CC2)cc1 96132612 NMDMWKCRBGUDNQ-UHFFFAOYSA-N 314.401 4.452 0 50 DIAA Cc1nc2ccccc2nc1CN1CCC[C@@H]1c1cccs1 170126272 RSNXFQRUPPEWDO-QGZVFWFLSA-N 309.438 4.337 0 50 DIAA CN(CCCCO)[C@@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 2325840490 BYECFNGSTFQMFK-XJKSGUPXSA-N 316.272 4.334 0 50 DIAA Cc1ccccc1NC(=O)c1cccc2c1C(=O)c1ccccc1-2 227051 BWCQXLZABXFTBE-UHFFFAOYSA-N 313.356 4.459 0 50 DIAA CO[C@@H]1CCCC[C@H]1NCCc1ccc(Cl)cc1Cl 293454 IUSFWLVPOJVAGO-HUUCEWRRSA-N 302.245 4.083 0 50 DIAA O=C(Nc1ccon1)c1cc(-c2ccccc2)nc2ccccc12 477192 CDDDIKSIXQVQAT-UHFFFAOYSA-N 315.332 4.142 0 50 DIAA Cc1c2c(nn1-c1ccccc1F)C[C@@H](c1ccccc1)CC2=O 1421731 MEIKDGFDAOKECE-OAHLLOKOSA-N 320.367 4.233 0 50 DIAA Cc1cccc(OCCCC(=O)Nc2ccc(Cl)cc2)c1 1775858 NLSHRSCEVFIXMU-UHFFFAOYSA-N 303.789 4.446 0 50 DIAA Cc1ccc(C)c(OCCCC(=O)Nc2ccccc2F)c1 1779902 YXTRUNSPZVMLAU-UHFFFAOYSA-N 301.361 4.240 0 50 DIAA COC1(c2ccccc2)c2ccccc2C(=O)c2ccccc21 4578464 WRFHGKCIQVXQCG-UHFFFAOYSA-N 300.357 4.169 0 50 DIAA C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 6030257 YWYQTGBBEZQBGO-CGVINKDUSA-N 320.517 4.387 0 50 DIAA endogenous,in-man COc1ccc(C)cc1NC(=O)c1cc2cccc(OC)c2o1 6743396 BIANYUWYQHSCGG-UHFFFAOYSA-N 311.337 4.011 0 50 DIAA CC1(C)CCCC2=C1C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1C2 18203037 HUIBWWOGCNJTFS-JKSUJKDBSA-N 309.409 4.093 0 50 DIAA biogenic CCCc1cc(C(=O)N(CC)Cc2c(F)cccc2Cl)no1 82093069 WVLIDHPGGFYNCY-UHFFFAOYSA-N 324.783 4.082 0 50 DIAA Cc1ccc(N2CCN(CC3=CC[C@H]4C[C@H]3C4(C)C)CC2)cc1 100410527 RVJXHPIBWIQVIN-AZUAARDMSA-N 310.485 4.109 0 50 DIAA CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(Cl)c(Cl)c1 823766017 SDPUJZCHSFLDDN-APHBMKBZSA-N 314.256 4.291 0 50 DIAA Fc1ccc2nc(N3CCC[C@@H]3Cc3cccnc3)sc2c1 2325854529 ITAIYTHXSGQCBX-CQSZACIVSA-N 313.401 4.042 0 50 DIAA C1=C(/C=C/c2ccc3c(c2)OCO3)CCN(Cc2ccccc2)C1 207642 PXTSVXYDPGMZII-VOTSOKGWSA-N 319.404 4.261 0 50 DIAA COc1cccc(OCCOc2cc(C)c(Cl)cc2C)c1 2983601 LGAARMFODWPPLE-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA C[C@H](CN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 4980567 IQSBLKYGLFGAAX-MRXNPFEDSA-N 314.860 4.266 0 50 DIAA O=C1CCCc2c1c(Nc1ccc(F)cc1)nn2-c1ccccc1 9183775 SXNMIARBTOYISZ-UHFFFAOYSA-N 321.355 4.274 0 50 DIAA Cc1ccc2oc(CN3CC[C@](O)(c4ccccc4)C3)c(C)c2c1 19143753 HIKFSKHYDHCQNN-OAQYLSRUSA-N 321.420 4.143 0 50 DIAA O=C(c1ccc(F)cc1)N(Cc1cccc(F)c1)c1ccccn1 28292134 MQCUYWUVIJIDPF-UHFFFAOYSA-N 324.330 4.207 0 50 DIAA Cc1ccc2oc(C(=O)N(C)[C@@H](C)c3nccs3)cc2c1 65527406 JDBCIPSIEBJYDI-NSHDSACASA-N 300.383 4.031 0 50 DIAA Cc1oc(-c2ccccc2Cl)nc1Cn1ncc2cccnc21 67691061 FGYSQJFTIWJBCF-UHFFFAOYSA-N 324.771 4.096 0 50 DIAA CSC[C@H]1CCCN1C(=O)c1ccc(SC(C)C)cc1 157643871 PSGCWHOOOGMFDT-CQSZACIVSA-N 309.500 4.155 0 50 DIAA CCn1nc(C)c(CN2CC[C@@H](c3ccccc3Cl)C2)c1C 215242661 FUSBMGVXRSCALA-OAHLLOKOSA-N 317.864 4.163 0 50 DIAA COc1cccc([C@@H]2CCN2Cc2cc3c(cc2OC)CCC3)c1 216385675 CSRRHXKITRHTGE-FQEVSTJZSA-N 323.436 4.140 0 50 DIAA O=C(Nc1cccnc1)c1ccccc1Sc1ccccc1 225414442 WNIQCNZSTRHXKJ-UHFFFAOYSA-N 306.390 4.485 0 50 DIAA C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253611286 QAAQQTDJEXMIMF-KPQBVKGJSA-N 318.501 4.307 0 50 DIAA O=C(Nc1ccc(Cl)cc1)N1CCC=C(c2ccco2)C1 375837080 FXHCJPJETJXOMC-UHFFFAOYSA-N 302.761 4.254 0 50 DIAA O=C(Nc1ccc(O)c(Cl)c1)c1ccc2c(c1)CCCC2 732309245 LSRYRHMIBAPOQG-UHFFFAOYSA-N 301.773 4.177 0 50 DIAA CN(CCC[C@H]1CCCO1)Cc1nc(-c2ccccc2)cs1 823719823 JZEXEJKHQTZYCC-INIZCTEOSA-N 316.470 4.201 0 50 DIAA CO[C@@H](C)c1ccc(-c2c(C(C)(C)C)nc3ncccn23)cc1 1506421127 WTGYDLZGEWBKBL-ZDUSSCGKSA-N 309.413 4.401 0 50 DIAA CCc1oc2c(Nc3ncc(C)c(N(C)C)n3)cccc2c1C 2100555179 MTKKHKIODPAPID-UHFFFAOYSA-N 310.401 4.212 0 50 DIAA Clc1ccccc1[C@@H]1C[C@@H](c2cccs2)Nc2ncnn21 222726 QOAMIYOJENZPKL-STQMWFEESA-N 316.817 4.139 0 50 DIAA Cc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 271583 REEBOOBKPCZVRH-UHFFFAOYSA-N 303.427 4.030 0 50 DIAA CCN(C(=O)Cc1ccc(Br)cc1)C1CCCCC1 456818 YJXXJBXJXGFAOK-UHFFFAOYSA-N 324.262 4.173 0 50 DIAA Nc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1 1210991 YDRLONDOZBTIMP-UHFFFAOYSA-N 312.423 4.047 0 50 DIAA Cc1cnc(NC(=O)COc2ccc(-c3ccccc3)cc2)s1 3555900 QJCVVJJEKMGAHJ-UHFFFAOYSA-N 324.405 4.136 0 50 DIAA Cc1cc(C)n(C(=O)c2sc3cc(F)ccc3c2Cl)n1 4268694 CGOYDOLGTXOQMK-UHFFFAOYSA-N 308.765 4.196 0 50 DIAA aggregator COc1ccc(CN[C@H](C)Cc2cccc(C(F)(F)F)c2)cc1 19609029 DKCKLAZNJBLYIJ-CYBMUJFWSA-N 323.358 4.435 0 50 DIAA CCCN(Cc1cccnc1)C(=O)Cc1ccc(C(C)C)cc1 55100447 YWLNBOBLXBNHNF-UHFFFAOYSA-N 310.441 4.186 0 50 DIAA CC(C)(N1CCCCC1)C(O)(c1ccccc1)c1ccccc1 71767171 BXBYGPALFXQMPS-UHFFFAOYSA-N 309.453 4.187 0 50 DIAA CC1=CC[C@@H]2CN(C(=O)c3c(-c4ccccc4)noc3C)C[C@@H]2C1 71774953 JHIWXANLQYCVLK-SJORKVTESA-N 322.408 4.078 0 50 DIAA N[C@H](c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1 131163925 QDNNIPSRLCCODT-CYBMUJFWSA-N 301.695 4.287 0 50 DIAA Cc1cccc(C)c1[C@H](C)NC(=O)c1cnc(O)c2ccccc12 241439970 NNXQNFVPHWVLMV-AWEZNQCLSA-N 320.392 4.048 0 50 DIAA COc1cc(-c2nc(-c3ccccc3F)no2)c2ccccc2n1 904776644 JEXPRZUDKHYODN-UHFFFAOYSA-N 321.311 4.100 0 50 DIAA COc1nccc2cc(NC(=O)[C@@H](C)c3ccsc3)ccc12 1460217048 KALKMCFTWYAEMG-NSHDSACASA-N 312.394 4.047 0 50 DIAA Cc1cc(C)n([C@@H](C)Cc2nc(-c3ccccc3)nn2C(C)C)n1 1875335793 HNTUXHKTEIGUQT-INIZCTEOSA-N 323.444 4.143 0 50 DIAA O=C(NCc1ccc2sccc2c1)c1ccc2c(c1O)CCC2 2325823966 JYZOAKUPTLYGNT-UHFFFAOYSA-N 323.417 4.026 0 50 DIAA Brc1ccc(-c2nc(Cc3ccccc3)no2)cc1 295504 VEJXABBHLMTGLL-UHFFFAOYSA-N 315.170 4.090 0 50 DIAA CCOC(=O)c1ccc(OC(=O)Nc2cc(C)ccc2C)cc1 400253 LLIOIIAGNYJRJE-UHFFFAOYSA-N 313.353 4.091 0 50 DIAA CC(C)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 470547 BGTRSNJLDCFGHG-UHFFFAOYSA-N 315.847 4.326 0 50 DIAA CCC1(C/C=C2\CCCc3cc(OC)ccc32)C(=O)CCC1=O 1845623 OMXFYKCGCDGYNC-SDNWHVSQSA-N 312.409 4.133 0 50 DIAA COC(=O)c1cccc(COc2c(Cl)cccc2Cl)c1 2537550 PVNIJRGFOWNTAW-UHFFFAOYSA-N 311.164 4.359 0 50 DIAA Cc1ccc(NC(=O)Cc2coc3ccc4ccccc4c23)nc1 6701718 DUFGHPBUJOXXBD-UHFFFAOYSA-N 316.360 4.471 0 50 DIAA O=C(c1cc(F)ccc1F)[C@@H]1CCCN(Cc2ccsc2)C1 11945376 LWOVNHBELPOXSV-CYBMUJFWSA-N 321.392 4.121 0 50 DIAA C[C@H]1C(=O)CC[C@]2(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@H]12 169832271 IWVSAXUYFJNSAT-JHNDHUHGSA-N 312.526 4.099 0 50 DIAA CC(C)c1ccc(C(=O)N2CCC=C(c3ccco3)C2)c(O)c1 332377412 XZJRITRBXIXXHZ-UHFFFAOYSA-N 311.381 4.038 0 50 DIAA Cc1ccc(CNC[C@H](c2ccccc2)N2CCCCCC2)nc1 952979935 DLCBIYVDUSABPN-OAQYLSRUSA-N 323.484 4.097 0 50 DIAA COc1cncc(CNc2cccc(-c3nc(C)c(C)[nH]3)c2)c1C 1875284356 WKKGGDIDVVYRNU-UHFFFAOYSA-N 322.412 4.018 0 50 DIAA O=C(O)c1coc2ccc(-c3ccc(C4(O)CCC4)cc3)cc12 1875354814 PSRXMFYAIICNAZ-UHFFFAOYSA-N 308.333 4.170 0 50 DIAA CC[C@H](C)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 409036 XKYFURZKKYOSNE-AWEZNQCLSA-N 303.427 4.309 0 50 DIAA C[C@@H](Oc1ccccc1)C(=O)Nc1c(Cl)cccc1Cl 439936 CNEKNKZIRBWULD-SNVBAGLBSA-N 310.180 4.399 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)c2ccc(CC)s2)cc1 1052007 SAIFINXGFYFQBZ-LBPRGKRZSA-N 303.427 4.200 0 50 DIAA O=C(Nc1ccc(F)cc1)[C@H]1[C@H](c2ccccc2)C1(Cl)Cl 2181536 VOXPGTVEUOUZQV-UONOGXRCSA-N 324.182 4.352 0 50 DIAA Cc1c(C(=O)Nc2ccccc2F)oc2c1C(=O)CC(C)(C)C2 4870228 DCUYKPJFRHFSLM-UHFFFAOYSA-N 315.344 4.135 0 50 DIAA Cn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S 5982170 APMNRZRWENMVGJ-UHFFFAOYSA-N 320.270 4.218 0 50 DIAA CC[C@H]1CCCCN1C(=O)Nc1ccc(Br)cc1 6730944 ZULCXIGYUUCBIN-ZDUSSCGKSA-N 311.223 4.246 0 50 DIAA O=C(c1ccoc1)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 11815182 PTQNTFZNGIVREW-AWEZNQCLSA-N 319.351 4.043 0 50 DIAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCC(C)C 16605904 JAPQUYWNXSWNNV-UHFFFAOYSA-N 324.783 4.218 0 50 DIAA CCc1ccc(-c2cc(C(F)(F)F)c3cnn(C)c3n2)cc1 20605176 YMLYQUGVBRGQRO-UHFFFAOYSA-N 305.303 4.217 0 50 DIAA c1cc(-c2ccn(Cc3cscn3)n2)cc(-c2nccs2)c1 20918893 AMAVHMRKNBTEBC-UHFFFAOYSA-N 324.434 4.178 0 50 DIAA CCN(CC)CCOC(=O)[C@H](c1cccs1)[C@@H]1C=CCCC1 33648793 KYNUPCMVBZSOJZ-WBVHZDCISA-N 321.486 4.073 0 50 DIAA CCc1ccc(-c2c(-c3ccccc3)ncn2C[C@H]2CCCN2)o1 65408128 IRCMGWXVCSBMRR-MRXNPFEDSA-N 321.424 4.125 0 50 DIAA C[C@H]1c2ccccc2CCN1C(=O)Nc1ccc2ccn(C)c2c1 173831757 VENKEXCJDWBTJK-AWEZNQCLSA-N 319.408 4.330 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)N[C@H]2CCCC[C@H]2C(F)(F)F)C1(C)C 247876420 OVIPLKUVHGORGE-YIYPIFLZSA-N 317.395 4.462 0 50 DIAA CCCN(Cc1ccc(C(=O)O)cc1)[C@H]1CCc2ccccc2C1 263575218 ORQOHFFHSWNBNV-FQEVSTJZSA-N 323.436 4.154 0 50 DIAA Cc1cccc(-c2cccc(C(=O)NCCCC(F)F)c2)c1 888096065 IXSRTOYBKJLQOP-UHFFFAOYSA-N 303.352 4.437 0 50 DIAA O=C(O)CCC[C@H]1CCCCN1Cc1cc2ccccc2o1 1615546856 CLPBQTSGFDCVQJ-OAHLLOKOSA-N 301.386 4.042 0 50 DIAA O=C(Nc1cnc2c(c1)CCC2)[C@@]12CCCC[C@@H]1CC(F)(F)C2 1875328850 OUXBYFFGTZXKLE-CXAGYDPISA-N 320.383 4.115 0 50 DIAA Cc1ccc(C[C@H](CO)CNC[C@@H](C)CC2CCCCC2)cc1 1875345277 UIPCSGLGIKFEGS-RXVVDRJESA-N 317.517 4.342 0 50 DIAA CCC(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 172533 OXPJFCLLSRJWSF-UHFFFAOYSA-N 300.745 4.497 0 50 DIAA COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C(C)=O)cc1 186170 VMOTWBQYNBAVNK-UHFFFAOYSA-N 321.376 4.353 0 50 DIAA biogenic COc1ccccc1NC(=O)[C@@H](C)Sc1ccc(Cl)cc1 281601 SMDPOEWVRDWPTR-LLVKDONJSA-N 321.829 4.468 0 50 DIAA Cc1ccc(C)c(/C=C2\N=C(c3ccccc3Cl)OC2=O)c1 340251 OCXNRYYJWDRBAH-YBEGLDIGSA-N 311.768 4.301 0 50 DIAA Cc1ccccc1C(=O)Nc1ccc(N(C)C)c2ccccc12 455459 APDYKMXCQISWFA-UHFFFAOYSA-N 304.393 4.467 0 50 DIAA CC(=O)N(CC[C@H](c1ccccc1)c1ccco1)Cc1ccco1 464840 GZQMLSUGZLIFSM-LJQANCHMSA-N 323.392 4.443 0 50 DIAA O=C(/C=C/c1cccs1)Nc1ccc(Br)cc1 474915 MKJMWWDGCHJWNV-BQYQJAHWSA-N 308.200 4.163 0 50 DIAA O=C(O)c1cn(-c2ccccc2)nc1-c1cccc2ccccc12 618948 ZLZMLNRMYRYGSK-UHFFFAOYSA-N 314.344 4.391 0 50 DIAA Cc1ccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1 1050721 NESWJROMVQRKKI-UHFFFAOYSA-N 311.381 4.304 0 50 DIAA Cc1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)Cl)n2n1 2766833 KFPACFWNJBKLMY-UHFFFAOYSA-N 311.694 4.132 0 50 DIAA O=C(CCC1CCCC1)Nc1c(F)c(F)c(F)c(F)c1F 2951228 CSUUTONSLWBMHT-UHFFFAOYSA-N 307.262 4.291 0 50 DIAA CCOc1ccc([C@@H](C)NC(=O)C[C@H](C)c2ccccc2)cc1 2972759 QMVYVVJGQUJQQA-JKSUJKDBSA-N 311.425 4.456 0 50 DIAA CC[n+]1c(/C=C\c2ccc3c(c2)OCO3)ccc2ccccc21 4792114 VSUZGFBLMYYYRF-YFHOEESVSA-N 304.369 4.046 0 50 DIAA CCc1sc(C(=O)N2CCCCCC2)cc1Br 6708163 LJBAHBNKOOPUMH-UHFFFAOYSA-N 316.264 4.089 0 50 DIAA CC(C)=CCN1CCC(CCC(=O)Nc2cccc(C)c2)CC1 12387690 GCSKZMUGANQUDY-UHFFFAOYSA-N 314.473 4.392 0 50 DIAA OCC1(Cc2ccccc2)CCN(C2CCCCCCC2)CC1 12572966 XXZJSZXWNRHYEU-UHFFFAOYSA-N 315.501 4.417 0 50 DIAA CC(=O)c1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1 13683961 LJJXQLJOIQPZDX-LBPRGKRZSA-N 310.422 4.037 0 50 DIAA COc1ccccc1CCN(Cc1ccco1)Cc1ccco1 19794734 ISMMMBLDPWNTBM-UHFFFAOYSA-N 311.381 4.126 0 50 DIAA O=C(Nc1cccc(CN2CCCC2)c1)c1ccc2cc[nH]c2c1 43039800 POLLYAOFLNDOGW-UHFFFAOYSA-N 319.408 4.016 0 50 DIAA C[C@@H](Cn1cnc(-c2ccccc2)c1C1CC1)Oc1cccnc1 65373334 BWJLEPACNJCEPC-HNNXBMFYSA-N 319.408 4.290 0 50 DIAA COc1ccccc1-c1noc([C@@H](C)Cc2cccc(F)c2)n1 109455220 WZPJNZBWGGJVQW-LBPRGKRZSA-N 312.344 4.231 0 50 DIAA CC[C@H](NC(=O)N(C)C1CCCCCC1)c1c(C)noc1C 123408020 VBVFMENMSSBPCV-HNNXBMFYSA-N 307.438 4.107 0 50 DIAA CC(C)c1cc(C(=O)N2CCCC[C@H]2Cc2ccccc2)no1 241588041 OZCNQRCQXZSRMT-INIZCTEOSA-N 312.413 4.035 0 50 DIAA CC[C@@H](CN[C@H]1CCCO[C@@H]1c1ccncc1)c1ccccc1 408514225 UFSNSDHIVKGRJY-FFZOFVMBSA-N 310.441 4.085 0 50 DIAA NC(=O)/C=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1 1772491404 XPJMOPYYLGCBJE-SOFGYWHQSA-N 322.191 4.071 0 50 DIAA C[C@H]1CN(C(=O)NC2(c3ccccc3)CC2)[C@H]1c1ccccc1 1776002459 DTEWDMCMKPZFTE-MAUKXSAKSA-N 306.409 4.078 0 50 DIAA CN(Cc1cccc(-c2cn[nH]c2)c1)Cc1cc2ccccc2[nH]1 2325814357 DSMJPCIGEPUZRJ-UHFFFAOYSA-N 316.408 4.190 0 50 DIAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1 35675 JNPWUZXLJHEHNB-OAHLLOKOSA-N 307.752 4.275 0 50 DIAA Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc1 63561 FKFFBLOJQAJYGC-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA Clc1ccc(I)c(Cl)c1Cl 109866 LZKJHOBHWRQKIL-UHFFFAOYSA-N 307.345 4.251 0 50 DIAA O=C(NC(=O)c1ccc2ccccc2c1)Nc1cccc(Cl)c1 215178 SPZVLXDJVNKVMH-UHFFFAOYSA-N 324.767 4.455 0 50 DIAA Fc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)cc1 300355 XJFSLQJOUXBSRV-UHFFFAOYSA-N 324.384 4.024 0 50 DIAA Cc1ccccc1NC(=S)NC(=O)c1ccc(C(C)C)cc1 453698 JVRZBIVFCQABDG-UHFFFAOYSA-N 312.438 4.245 0 50 DIAA CCc1cc(=O)oc2c(C)c(OCc3ccc(OC)cc3)ccc12 457800 VXVFFGMOEWNCLL-UHFFFAOYSA-N 324.376 4.251 0 50 DIAA biogenic O=C(C[C@H](c1ccc(F)cc1)c1ccco1)Nc1nccs1 509833 MVLMVSXMSNTRNG-CYBMUJFWSA-N 316.357 4.036 0 50 DIAA Cc1ccc(NC(=O)Nc2nc3c(s2)C[C@H](C)CC3)cc1 2764155 WRFMKPTWCQFXAY-LLVKDONJSA-N 301.415 4.220 0 50 DIAA Cc1noc(C)c1C(=O)N(Cc1ccccc1)c1ccccc1 2872840 XYOWLBDGXLGEGH-UHFFFAOYSA-N 306.365 4.138 0 50 DIAA O=C(OCCCC(F)(F)C(F)(F)F)c1ccc(Cl)cc1 2880307 TXGLFCYRSLEXJZ-UHFFFAOYSA-N 316.653 4.475 0 50 DIAA COc1cc(C=O)ccc1OCCOc1cccc2ccccc12 2984223 ITNJNEMPMLHWJY-UHFFFAOYSA-N 322.360 4.119 0 50 DIAA Brc1cccc(OCCCCN2CCCCC2)c1 3001149 NWGJRMHLCDYJCI-UHFFFAOYSA-N 312.251 4.094 0 50 DIAA O=C(Nc1ccccc1)Nc1nnc(/C=C/c2ccccc2)s1 9044277 WURFELYUILOBLB-VAWYXSNFSA-N 322.393 4.353 0 50 DIAA O=C(NCCC1=CCCCC1)Nc1ccccc1Br 13746053 AASYFYWNKDIQMJ-UHFFFAOYSA-N 323.234 4.461 0 50 DIAA O=C(Nc1ccc(Br)cc1)OCc1ccccc1 14000732 OGIRMVQVHNCXEH-UHFFFAOYSA-N 306.159 4.198 0 50 DIAA COc1ccc(CCN(C)Cc2ccccc2Cl)cc1OC 23114954 OLCZQXYOTFTNFU-UHFFFAOYSA-N 319.832 4.032 0 50 DIAA C[C@@H](O)c1ccc(Oc2ccc(F)cc2Br)cc1 35632035 MEPQPORBVBFQAO-SECBINFHSA-N 311.150 4.434 0 50 DIAA CC(=O)Nc1ccc(-n2ccnc2-c2ccccc2Cl)cc1 82109656 ISDKPYDVHJGEIY-UHFFFAOYSA-N 311.772 4.151 0 50 DIAA Cc1nc2ccc(N(C)C(=O)C3CCC(F)(F)CC3)cc2s1 123080130 XDBIJCPBQBYIPB-UHFFFAOYSA-N 324.396 4.393 0 50 DIAA C[C@@H]1CCC[C@H]1N1CCO[C@@H](c2ccc(Br)cc2)C1 222095707 VFVQTNJXXPSXBA-DAXOMENPSA-N 324.262 4.011 0 50 DIAA CCSCc1cc(C(=O)N(CC)c2ccccc2Cl)no1 253421543 XNFXNVQIJTUDJK-UHFFFAOYSA-N 324.833 4.248 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1C 43164 GWPREIBSVMIXHD-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA CCOC(=O)c1c(C)nsc1Nc1ccc(F)c(Cl)c1 374977 YSLZFUAJWWSVTD-UHFFFAOYSA-N 314.769 4.164 0 50 DIAA Cc1ccccc1OCc1nc(-c2ccc(Cl)cc2)no1 442914 GHJDOJXCFGZPOS-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2o1 464441 LBWZZBNPBYRIBC-UHFFFAOYSA-N 306.365 4.285 0 50 DIAA O=C(Cc1ccccc1)Nc1cccc(C(=O)c2ccccc2)c1 616051 XNNSJZIJYABZKY-UHFFFAOYSA-N 315.372 4.099 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)o1 1056210 DEDPCSXHCADWKT-UHFFFAOYSA-N 307.349 4.419 0 50 DIAA Cc1cc(C)c(OC[C@@H](O)CNC(C)(C)CC(C)(C)C)c(C)c1 2451097 RPHSSDPQHQPIOG-KRWDZBQOSA-N 321.505 4.156 0 50 DIAA CCc1ccc(C(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 2873474 XEMJXCSLRGVTDQ-UHFFFAOYSA-N 323.421 4.009 0 50 DIAA CCCCOc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1 3567339 NEHPPFGUHTXKFO-UHFFFAOYSA-N 313.397 4.435 0 50 DIAA CC1(C)C[C@@](C)(c2ccc(C(=O)O)cc2)c2cc(C(=O)O)ccc21 4786820 CDZMWAHBQLPCHD-FQEVSTJZSA-N 324.376 4.070 0 50 DIAA in-vitro O=C(Nc1cc(Cl)ccc1OCc1ccccc1)C1CC1 4820981 DUDDLAGEZUUFMD-UHFFFAOYSA-N 301.773 4.268 0 50 DIAA Cc1cccc([C@H]2CCCN2C(=O)Nc2ccc3c(c2)OCO3)c1 36619692 WUZSDLNBOVZQQQ-MRXNPFEDSA-N 324.380 4.093 0 50 DIAA C[C@@H](c1nccs1)N(C)Cc1ccc(CCC(C)(C)O)cc1 72432085 ZELPAHONCFWXBF-AWEZNQCLSA-N 318.486 4.040 0 50 DIAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COc2ccc(Cl)cc2)C1 100627954 UCCJILGZCPQSDC-KBXCAEBGSA-N 321.848 4.146 0 50 DIAA C[C@@H](Sc1ccccc1Cl)C(=O)N1CCC2(CCC2)C1 158904386 RUIIPCPJTZFJOT-GFCCVEGCSA-N 309.862 4.223 0 50 DIAA Cc1nc(C(C)C)sc1CNC(=O)c1sccc1Cl 223098511 ORJFVPQQLBVATC-UHFFFAOYSA-N 314.863 4.220 0 50 DIAA Cc1ccccc1[C@@H]1C[C@@H](C)N(CC[C@@H](O)c2ccccc2)C1 241515601 OGKSXUYCCKUANP-YFVAEKQCSA-N 309.453 4.297 0 50 DIAA CC(=O)c1c(F)cccc1N1C[C@H](C)O[C@H](c2ccsc2)C1 252517209 BYKZATKQQYIETI-ZBEGNZNMSA-N 319.401 4.056 0 50 DIAA CCCCN(C(=O)c1nc2cccnc2s1)c1ccccc1 253392986 PTPBVSTXTQFSKZ-UHFFFAOYSA-N 311.410 4.138 0 50 DIAA CC[C@H](NC[C@@H](O)c1ccccc1F)c1cccc(Cl)c1 746050007 ZKUWBKFHSPXPEM-DLBZAZTESA-N 307.796 4.253 0 50 DIAA Cc1cccc(-c2cccc(C(=O)N[C@H](C)c3ncco3)c2)c1 1875309271 CYSPDYNKIRKSTF-CQSZACIVSA-N 306.365 4.141 0 50 DIAA Clc1ccc2c(N[C@H]3CNCCc4ccccc43)ccnc2c1 2325839702 BSUQFCRDVDCTEI-IBGZPJMESA-N 323.827 4.187 0 50 DIAA Cc1ccc2c(c1F)CN(c1ccc(-c3ccncc3)cn1)CC2 2325854444 DYXRZLJHZRSMNI-UHFFFAOYSA-N 319.383 4.154 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(OC)c1 390143 ZFXLZAXKRJKXNE-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA O=C(NCc1cccs1)C(c1ccccc1)c1ccccc1 2749150 QNWFQJRFHHGOCY-UHFFFAOYSA-N 307.418 4.196 0 50 DIAA Cc1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)cc1 2827558 CYNMKTXRLZFULL-UHFFFAOYSA-N 308.406 4.300 0 50 DIAA O=C(Nc1ccc(F)cc1)c1ccc(CN2CCCCC2)cc1 10335066 XEIMOZGSQLVHSP-UHFFFAOYSA-N 312.388 4.064 0 50 DIAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(C(C)(C)C)on1 12380773 PQBTYWXRIJLVCV-SNVBAGLBSA-N 322.792 4.032 0 50 DIAA CCOc1ccc2ccccc2c1CNC[C@@H](O)c1ccccc1 19691219 LEMNAJQPLKKRHZ-HXUWFJFHSA-N 321.420 4.062 0 50 DIAA CCC1=C(c2ccccc2)[N+](=O)[C@](C)(c2ccc(F)cc2)N1O 33350673 FOWMMINHKMCRPB-GOSISDBHSA-N 313.352 4.261 0 50 DIAA CC(=O)C1(c2ccccc2)CCN(Cc2ccc(C)s2)CC1 72149157 KJLPCIMSCHPXFO-UHFFFAOYSA-N 313.466 4.179 0 50 DIAA CCC(C)(C)[C@@H]1CCCN1C(=O)Cc1cnc2ccccc2c1 190261240 YGMNFGCPNSZEQD-SFHVURJKSA-N 310.441 4.205 0 50 DIAA Cc1cnc([C@H](C)[S@@](=O)Cc2ccc(C(F)(F)F)cc2)o1 356310243 MWSZKUBOUNZELN-CWKPULSASA-N 317.332 4.012 0 50 DIAA Cc1ccc(Oc2ccc(Nc3ccnc(C(C)C)n3)cc2)nn1 742412506 FUICVQKKHWXBLM-UHFFFAOYSA-N 321.384 4.234 0 50 DIAA Fc1ccccc1Cn1nc(-c2ccccc2Cl)nc1Cl 1307398164 RHSYBZWPQIFILV-UHFFFAOYSA-N 322.170 4.439 0 50 DIAA O=C(O)c1ccccc1OCc1c(Cl)ccc2cccnc12 1615564399 KHOOYYXUGUSQKF-UHFFFAOYSA-N 313.740 4.165 0 50 DIAA Cc1cc(O)c(Cl)cc1-c1ccc(-c2nnc(N)s2)cc1 1772706665 OQHNBBGZZUWCRW-UHFFFAOYSA-N 317.801 4.122 0 50 DIAA Cc1nn(C(C)(C)C)c(C)c1N[C@H](C)c1cccc(O)c1F 2325760461 FOVMAWYEJZOPSO-SNVBAGLBSA-N 305.397 4.273 0 50 DIAA O=C(NCc1ccco1)[C@@H](Sc1ccccc1)c1ccccc1 35558 PSPZLHVPXKCSTO-SFHVURJKSA-N 323.417 4.429 0 50 DIAA O=C(COc1ccc(Cl)cc1)Oc1ccc2ccccc2c1 123692 QMTFIYDRQYREAM-UHFFFAOYSA-N 312.752 4.478 0 50 DIAA COc1cc(CNc2ccc(Br)cc2)cc(OC)c1 262960 ZHWIPMQVVWPWAD-UHFFFAOYSA-N 322.202 4.078 0 50 DIAA CN(C(=O)Nc1ccc(Br)cc1)C1CCCCC1 396419 FAEKLACFIBLOSF-UHFFFAOYSA-N 311.223 4.246 0 50 DIAA CC(=O)Nc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 442595 HGKOBGOJMTWXMP-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA CC(C)c1ccc(C(=O)NCCc2cccc(Cl)c2)cc1 474221 CMGNTWVPYVCHQL-UHFFFAOYSA-N 301.817 4.436 0 50 DIAA C[C@@H](CN1CCCCC1)OC(=O)c1ccc(C(C)(C)C)cc1 1152544 VCCXURGIJROYHV-HNNXBMFYSA-N 303.446 4.015 0 50 DIAA CC(C)(C)c1cc(NC(=O)c2csc3c2CCCC3)no1 2772256 QMJVOTJMVXNSCF-UHFFFAOYSA-N 304.415 4.165 0 50 DIAA COCCNCCCCOc1ccc(Cl)cc1C(C)(C)C 3000752 ZAJPWDKURYJULT-UHFFFAOYSA-N 313.869 4.033 0 50 DIAA CCCCN[C@@H](C(=O)O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2 4582993 HBEQFXVDBUJIRO-DHBQWTBNSA-N 307.478 4.216 0 50 DIAA O=C(Nc1cccc(-c2csnn2)c1)c1ccc(Cl)cc1 6697422 OKTVEHKPYXCHTL-UHFFFAOYSA-N 315.785 4.111 0 50 DIAA Cc1cccc(OCCn2c([C@@H]3CCCO3)nc3ccccc32)c1 6753071 ZXAKLDKYCYYMFR-IBGZPJMESA-N 322.408 4.275 0 50 DIAA Brc1ccccc1CN1CCc2ccccc2C1 19537259 IUZFVDFXFVFQAF-UHFFFAOYSA-N 302.215 4.007 0 50 DIAA Cc1n[nH]c(C)c1CCCn1ccnc1[C@H](C)c1ccccc1 82115350 MBFVYZIFYCRGIV-CQSZACIVSA-N 308.429 4.008 0 50 DIAA CCN(C(=O)OC(C)(C)C)c1ccc(Br)cc1 165214108 JXUDDAATBQEPRW-UHFFFAOYSA-N 300.196 4.211 0 50 DIAA CCOC(=O)C(=O)c1ccn([Si](C(C)C)(C(C)C)C(C)C)c1 170018607 YVPLNLYLTVKXIQ-UHFFFAOYSA-N 323.509 4.258 0 50 DIAA O=C(Nc1cscc1Br)c1ccoc1C1CC1 606445849 XBMKVUPBBXVEKL-UHFFFAOYSA-N 312.188 4.233 0 50 DIAA c1ccc(-c2cn3nc(SCc4cccnc4)sc3n2)cc1 2325855390 WPBMTZNBNLESQJ-UHFFFAOYSA-N 324.434 4.145 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)c(C)c1 246093 JILMYSIUIOVECR-UHFFFAOYSA-N 309.818 4.066 0 50 DIAA CC(C)Oc1ccc(CNC(=O)c2cc3ccccc3o2)cc1 477134 QGQCFUXQFCEDNG-UHFFFAOYSA-N 309.365 4.150 0 50 DIAA CCOC(=O)[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCCCC1 1225976 TZXNUBZTZUPNKM-OAHLLOKOSA-N 323.820 4.038 0 50 DIAA CC(=O)Nc1nc(-c2cccs2)c(-c2ccccc2)s1 3337133 UCBWFVIMEBJQAV-UHFFFAOYSA-N 300.408 4.497 0 50 DIAA CCN1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1 4030530 QAHFRCDCOPIEGQ-UHFFFAOYSA-N 322.496 4.216 0 50 DIAA CCN(C(=O)c1ccc(Br)o1)c1cccc(C)c1 4821023 ZYPPZFCUFVCATK-UHFFFAOYSA-N 308.175 4.017 0 50 DIAA Cc1ccc(-c2nnc(S)n2-c2ccccc2)cc1Cl 5687783 VJKGFMLZJCDCQC-UHFFFAOYSA-N 301.802 4.185 0 50 DIAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)noc3n2)cc1 20605078 SJCCIJSQFQKOJB-UHFFFAOYSA-N 308.259 4.226 0 50 DIAA O=C(Nc1ccc(Br)c(F)c1)OCc1ccccc1 95698899 UPTMRBYILBFUPA-UHFFFAOYSA-N 324.149 4.337 0 50 DIAA CC[C@H](Nc1ccc2c(c1)CC(=O)N2)c1ccc(F)cc1F 160920194 AIVTYKSNGULLRH-HNNXBMFYSA-N 302.324 4.023 0 50 DIAA C[C@H](NCc1nc(C(C)(C)C)no1)c1ccc(F)cc1Cl 183795773 UPTCTAAWZREWJH-VIFPVBQESA-N 311.788 4.010 0 50 DIAA C[C@H]1C[C@H](N[C@@H](C)c2ccccc2OC(F)(F)F)C[C@@H](C)O1 241170968 KDEZORRRYXAKHW-RNJOBUHISA-N 317.351 4.192 0 50 DIAA COC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H]3CCCC[C@@H]3C2)cc1 322031107 HOVIHRWHVPUKBV-FVQBIDKESA-N 315.413 4.018 0 50 DIAA Clc1ccccc1-n1cc(-c2nc(-c3ccccc3)no2)cn1 598384261 KJHJIGUZNGNHOG-UHFFFAOYSA-N 322.755 4.243 0 50 DIAA CSCC(C)(C)C(=O)Nc1nc(-c2ccccc2)c(C)s1 619685683 RCZDKWLZZSNEFD-UHFFFAOYSA-N 320.483 4.446 0 50 DIAA CC(C)(C)n1nc(C2CC2)nc1-c1cc(-c2ccsc2)[nH]n1 670469957 JHABJKFOKFUCOK-UHFFFAOYSA-N 313.430 4.029 0 50 DIAA Fc1ccc([C@H](CCNCc2ccccn2)c2ccco2)cc1 952987886 HHUATIZLESVVDK-SFHVURJKSA-N 310.372 4.126 0 50 DIAA CCc1ccc(-c2nc(N3CCOCC3)cc3ccccc23)cc1 1239589054 WMSLRIXQYOCQQA-UHFFFAOYSA-N 318.420 4.301 0 50 DIAA CC(C)c1nc(C=Cc2cc(Cl)cs2)ncc1C(=O)O 1857530000 AJVCQALUFDTTDV-UHFFFAOYSA-N 308.790 4.184 0 50 DIAA CCc1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1 63616 LAOSBEYZUQHECB-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA Cc1cc(OCC(=O)N(C)C2CCCCC2)cc(C)c1Cl 63691 UKQGYHOLIRSPTK-UHFFFAOYSA-N 309.837 4.127 0 50 DIAA O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1C(F)(F)F 178362 USMPOGVVUJGFCM-UVTDQMKNSA-N 317.266 4.050 0 50 DIAA O=C(Nc1cccc(Cl)c1)c1cccc(Br)c1 236539 NJSBTVPSISSHNU-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA CCOc1c(Cl)cc(C(=O)NCc2ccccc2)cc1Cl 462245 FLSMXEAQTVXWCI-UHFFFAOYSA-N 324.207 4.322 0 50 DIAA Cc1cc(C)cc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c1 2847229 STGGPEXJFJDRNC-UHFFFAOYSA-N 316.225 4.218 0 50 DIAA COc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1 2866697 BHGQYVPOMNEJRH-UHFFFAOYSA-N 322.813 4.332 0 50 DIAA O=C(CCCOc1ccccc1)Nc1nc2ccccc2s1 2989235 WNDFNSYGCIDAIK-UHFFFAOYSA-N 312.394 4.094 0 50 DIAA Cc1ccc(NC(=S)NCCc2ccc(Cl)cc2)c(C)c1 4682531 UUOFRWFOCBNQFL-UHFFFAOYSA-N 318.873 4.486 0 50 DIAA Clc1cccc(CSc2nnc(-c3ccncc3)o2)c1 5375857 ABBUKNGJXDJYGO-UHFFFAOYSA-N 303.774 4.077 0 50 DIAA Cc1ccsc1C(=O)[C@H]1CCCN(C/C=C/c2ccco2)C1 12197922 PISAIEFDMSGNQC-VFQAQYNWSA-N 315.438 4.258 0 50 DIAA Fc1cccnc1NCc1c(Cl)cccc1OC(F)F 170600011 NQSWIMMDIRIKEV-UHFFFAOYSA-N 302.683 4.088 0 50 DIAA Cc1nc2ccccc2nc1NCc1ccccc1OCC1CC1 170635488 WXBFKTLSXMGUAG-UHFFFAOYSA-N 319.408 4.339 0 50 DIAA COc1ccccc1[C@@H]1CCCN1Cc1csc(C(C)=O)c1 216002559 WHVACOVNKWXKQP-INIZCTEOSA-N 315.438 4.296 0 50 DIAA Cc1cc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)nn1C(C)(C)C 252527831 DLQXCLMNAXKFAH-RDJZCZTQSA-N 317.477 4.131 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC[C@H]2O 254296386 SGQIYKXGWYOMQI-NIKDIJRDSA-N 306.490 4.141 0 50 DIAA CN(CCC[C@@H]1CCCO1)Cc1nc(-c2ccccc2)cs1 823719824 JZEXEJKHQTZYCC-MRXNPFEDSA-N 316.470 4.201 0 50 DIAA CC(C)C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)n1cccc1 952963691 FEVSUJIOXJOBLN-AZRLCKCBSA-N 314.473 4.160 0 50 DIAA O=C(C[C@H]1C=CCC1)Nc1ncc(-c2ccc(Cl)cc2)[nH]1 1875249286 NYBNVLYNGXIHRR-NSHDSACASA-N 301.777 4.025 0 50 DIAA Cc1cc(COc2cnn(Cc3ccc(F)cc3)c2)cs1 1875327695 GXSZPSVEOKNJGY-UHFFFAOYSA-N 302.374 4.019 0 50 DIAA C[C@]1(c2cccc(-c3cc(F)cc4ccoc34)c2)COC(=O)N1 1875407473 APLXJHPDBLBCJM-GOSISDBHSA-N 311.312 4.194 0 50 DIAA CCc1cnccc1C(=O)OCc1ccc2cc(OC)ccc2c1 2325855090 HKKRFLQTTKSEAJ-UHFFFAOYSA-N 321.376 4.163 0 50 DIAA Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)cc2)cc1 143591 LEJJEDQKDUJPTD-UHFFFAOYSA-N 310.397 4.051 0 50 DIAA CCN(Cc1ccccc1)C(=O)c1cc(Cl)ccc1OC 373290 VGQWDNIODPPVLT-UHFFFAOYSA-N 303.789 4.011 0 50 DIAA Brc1ccc(Nc2ccc3ccccc3n2)nc1 437422 FIGGFOICXVUDJL-UHFFFAOYSA-N 300.159 4.136 0 50 DIAA CCOc1ccc(NC(=O)N2CC[C@H](c3ccc(C)cc3)C2)cc1 3588449 ABNGJSUCQRYOCC-KRWDZBQOSA-N 324.424 4.415 0 50 DIAA Fc1ccccc1-c1nc(-c2ccc(Br)cc2)no1 5019766 HLGKTUKUEMPIGA-UHFFFAOYSA-N 319.133 4.305 0 50 DIAA C[C@@H]1[C@@H]2CCCN2CCN1Cc1ccc(-c2ccccc2)cc1 19771286 SQSJKDBFOPDVHW-UTKZUKDTSA-N 306.453 4.022 0 50 DIAA CC[C@@H](CO)N(C/C(C)=C/c1ccco1)Cc1ccsc1 55270250 BDPUIRRMUBEFDD-IDJPSDCMSA-N 305.443 4.018 0 50 DIAA OCCCCCn1cnc(-c2ccccc2)c1-c1cccc(O)c1 65382582 LXPLZSLYBFGXDN-UHFFFAOYSA-N 322.408 4.085 0 50 DIAA COc1cc(-c2ccc(C)c3ncccc23)ccc1NC(C)=O 65434474 HSOQNVYDUXLXNW-UHFFFAOYSA-N 306.365 4.177 0 50 DIAA CSc1ccccc1C(=O)N(C)[C@H](C)c1nc(C)sc1C 82097417 OQVWXCYFCDRUOS-SNVBAGLBSA-N 320.483 4.315 0 50 DIAA CN(C)C[C@@H]1CCC[C@H](c2ccccc2)[C@]1(O)c1ccccc1 96027444 DCTQANNLOUFMPQ-HBMCJLEFSA-N 309.453 4.020 0 50 DIAA O=C(O[C@@H](c1ccccc1)c1cccnc1)[C@@H]1[C@H]2CCCC[C@H]21 246540132 QANPMTLVNCGFAP-MANSERQUSA-N 307.393 4.150 0 50 DIAA Cc1[nH]nc(C(F)F)c1NC(=O)[C@@H]1CC[C@H]2CCCC[C@H]2C1 272289944 CXIVPUUSXLUGMF-GRYCIOLGSA-N 311.376 4.201 0 50 DIAA O=C(c1ccc(-c2cnc3ccc(F)cc3c2)o1)N1CCCCC1 426518961 LHAQZWSXWICEJA-UHFFFAOYSA-N 324.355 4.260 0 50 DIAA CCN(Cc1c(F)cccc1Cl)C(=O)c1cc(Cl)c[nH]1 426584147 WHQRBHNINWVWEW-UHFFFAOYSA-N 315.175 4.123 0 50 DIAA C[C@H]1C[C@@H]1NC(=O)c1cc(-c2cccs2)nc2ccccc12 727735735 CIQFCDODTMSOQY-NHYWBVRUSA-N 308.406 4.102 0 50 DIAA CC1(C)C[C@H](N[C@@H]2CCOC3(CCC3)C2)c2cc(F)ccc2O1 1329658773 HQFCAFHFQUFUSK-ZBFHGGJFSA-N 319.420 4.119 0 50 DIAA Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 1261 JAUOIFJMECXRGI-UHFFFAOYSA-N 310.828 4.019 0 50 DIAA biogenic,fda COc1cccc(NC(=O)c2sc(-c3ccccc3)nc2C)c1 68966 WRXWRYOWKLIUDZ-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA O=C(CCCc1ccccc1)Nc1cccc(Br)c1 135958 WJAKPJSSBXGKJS-UHFFFAOYSA-N 318.214 4.411 0 50 DIAA O=C(Nc1ccc2nsnc2c1)Nc1cccc2ccccc12 312932 PTSVEFPAGZCJTE-UHFFFAOYSA-N 320.377 4.489 0 50 DIAA CC[C@@H]1C[C@@](C)(c2csc(Nc3ccccc3)n2)OC1=O 345962 SWTBNNNBHYZFID-BZNIZROVSA-N 302.399 4.075 0 50 DIAA Cc1cc(=O)oc2c(C)c(OCc3c(F)cccc3F)ccc12 610191 DXKPUZFKHMDXHJ-UHFFFAOYSA-N 316.303 4.267 0 50 DIAA O=C(Nc1nnc(-c2ccco2)s1)c1cccc2ccccc12 15724126 ZGGQXJPTSQGQRR-UHFFFAOYSA-N 321.361 4.204 0 50 DIAA O=C(c1ccco1)N(Cc1ccccc1Cl)c1ccccn1 28291132 JMLWXAWLNZABKV-UHFFFAOYSA-N 312.756 4.175 0 50 DIAA C[C@@H](O)c1cccc(Nc2nc(NC3CC3)c3ccccc3n2)c1 41149589 ITEVDVYUTXUXNG-GFCCVEGCSA-N 320.396 4.001 0 50 DIAA Cc1ccc(-c2nccn2-c2cccc(-c3nnc(C)s3)c2)o1 71440377 NHXNREJEWNWSQM-UHFFFAOYSA-N 322.393 4.268 0 50 DIAA C1=C(CCn2cc(-c3ccc(-n4ccnc4)cc3)nn2)CCCC1 91254997 VVZZFMFRESXXLN-UHFFFAOYSA-N 319.412 4.021 0 50 DIAA CC(C)c1ccccc1NC(=O)[C@@H](C)Sc1ccncc1 119292281 PABXACUKPAJJHE-CYBMUJFWSA-N 300.427 4.324 0 50 DIAA Cc1ccc2oc(CNCCCCCCCN(C)C)cc2c1 170635589 OILFSQOFQXAALC-UHFFFAOYSA-N 302.462 4.343 0 50 DIAA O=C(O[C@H]1CCc2cccnc21)c1cnc(-c2ccccc2)s1 189301974 LRSWXKKUCINCPT-AWEZNQCLSA-N 322.389 4.049 0 50 DIAA CC(C)c1ccc(C(=O)Nc2c[nH]nc2-c2ccccc2)cc1 435980834 DPPALCCYBJHCSB-UHFFFAOYSA-N 305.381 4.452 0 50 DIAA COc1cc(C)c(-c2nccn2CCC(C)(C)O)cc1C(C)C 1857714318 PXJYRFPIKKHTCE-UHFFFAOYSA-N 316.445 4.152 0 50 DIAA C[C@@H](CC(C)(C)C)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1 1875332657 CVJUPVIXGVJTMA-HUBLWGQQSA-N 320.399 4.185 0 50 DIAA Cc1ccc(CCOC(=O)c2cncc3c(Cl)cccc23)o1 2325855105 IFOHANGQXCCRLN-UHFFFAOYSA-N 315.756 4.189 0 50 DIAA CCn1c2ccccc2c2cc(CN(C)C3CC(CO)C3)ccc21 2325874682 WYNQLWRPAYQCOX-UHFFFAOYSA-N 322.452 4.017 0 50 DIAA c1ccc(-c2noc(COc3cccc4ccccc34)n2)cc1 441837 ZPMUASAYRLQUNA-UHFFFAOYSA-N 302.333 4.469 0 50 DIAA Cc1cccc(NC(=O)/C=C/c2cc(Br)cs2)c1 443365 QHMOPFZSLBEING-AATRIKPKSA-N 322.227 4.471 0 50 DIAA Cc1occc1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1 475040 YMGZQTFBUBKYDF-UHFFFAOYSA-N 320.320 4.242 0 50 DIAA Cc1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)OC(C)C)o1 483301 ZUROJBOBKFUNDZ-UHFFFAOYSA-N 321.398 4.084 0 50 DIAA O=C(Cc1cccc2ccccc12)N1CCCc2ccccc21 1003693 QTPVKZIUQHGFBA-UHFFFAOYSA-N 301.389 4.362 0 50 DIAA CCOc1ccc(OCCCOc2ccccc2CC)cc1 2994648 FQTJSSUSUFDPBI-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA CC(=O)c1cccc(NC(=O)Nc2cccc3c(O)cccc23)c1 3086078 MUQCYSDQNULGAN-UHFFFAOYSA-N 320.348 4.392 0 50 DIAA Cc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12 8830291 FMAVMFNNPQZHFD-UHFFFAOYSA-N 309.438 4.005 0 50 DIAA C[C@@H](c1ccon1)N(C)Cc1c[nH]nc1-c1cc2ccccc2o1 72418136 UVVXGCSQOFNGNC-LBPRGKRZSA-N 322.368 4.004 0 50 DIAA CCOC(=O)c1c(-c2ccc(Cl)cc2)noc1C(F)(F)F 95100089 ZJZDIOAYNLCGRK-UHFFFAOYSA-N 319.666 4.191 0 50 DIAA in-vitro CCCSc1ccccc1NC(=O)N(CC)C1CCOCC1 96179924 AUSNEKSPCHXITM-UHFFFAOYSA-N 322.474 4.222 0 50 DIAA Cc1ccc(Cl)cc1CN[C@H](c1ncc[nH]1)c1cccs1 195127629 YQRZABJCJBXTQT-HNNXBMFYSA-N 317.845 4.312 0 50 DIAA O=C(Nc1ccc(Oc2cccnc2)cc1)N1C[C@H]2CCC[C@@H]1C2 1073412634 TYKRMDMXZUXLPZ-GOEBONIOSA-N 323.396 4.280 0 50 DIAA Cc1cc(-n2ccnc2C)ccc1-c1nc2cnccc2s1 2325855188 LNZMHBMLIYDHAW-UHFFFAOYSA-N 306.394 4.161 0 50 DIAA COc1ccc(NC(=O)Nc2ccccc2Cl)c(OC)c1 397752 RIANYCZIPXOURP-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccccc2)cc1 448823 CGJKOWLPAZYPHW-ROUUACIJSA-N 323.392 4.183 0 50 DIAA CC(C)(C)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 1217680 ARPCREHYUZELIB-UHFFFAOYSA-N 322.202 4.237 0 50 DIAA CCOC(=O)[C@H](C(=O)Nc1ccc(Cl)cc1)C1CCCCC1 1225975 TZXNUBZTZUPNKM-HNNXBMFYSA-N 323.820 4.038 0 50 DIAA CC(=O)[C@@H](C)Sc1ncc2c(n1)-c1cc(C)ccc1SC2 1403615 QSSPLYAJXPXFLD-LLVKDONJSA-N 316.451 4.127 0 50 DIAA CC[C@@H](C)NCCCOc1ccc(Br)cc1Cl 2822543 WSVRYVUHJOSJKB-SNVBAGLBSA-N 320.658 4.260 0 50 DIAA COc1ccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)cc1 3757121 FXTAXDJWNKIIHF-UHFFFAOYSA-N 313.740 4.262 0 50 DIAA Cc1ccc(NC(=O)[C@@]2(c3ccccc3)CC2(Cl)Cl)cc1 22205344 VTHSPUGVWSHMIA-INIZCTEOSA-N 320.219 4.449 0 50 DIAA COc1cc(OC)c2nc(N3CCCCCCC3)cc(C)c2c1 36252719 BBIJYCLCSJJZJB-UHFFFAOYSA-N 314.429 4.331 0 50 DIAA COc1cccc(NC(=O)N2CCC[C@@H]2c2ccc(C)cc2)c1 36620853 VHAZOAMCJYBZFR-GOSISDBHSA-N 310.397 4.373 0 50 DIAA CC1=C[C@H](C)C(=O)NC(/C=C(/CC(F)(F)F)C(F)(F)F)=C1 43763753 LVFFKPFSYWDBMM-HXOPTJOXSA-N 313.241 4.024 0 50 DIAA Cc1cccc(NC(=O)N2CCC[C@H]2c2cc(C(C)C)no2)c1 64985108 ZQWZEAGQIUYJGZ-INIZCTEOSA-N 313.401 4.475 0 50 DIAA CCCC[C@H]1C=CCN1C(=O)c1csc(-c2cccs2)n1 91694199 AVZLNSNDKIEATQ-LBPRGKRZSA-N 318.467 4.442 0 50 DIAA CCc1ccc(-c2cc(NC(=O)Cc3ccc(F)cc3)on2)cc1 111001740 YRZDYHIDJSQURG-UHFFFAOYSA-N 324.355 4.224 0 50 DIAA Cc1nc(Cl)cc(N(Cc2ccc([C@H]3C[C@H]3C)o2)C2CC2)n1 225425304 CITVBCWFBJMKST-YGRLFVJLSA-N 317.820 4.324 0 50 DIAA C[C@@H](C1CC1)N(Cc1ccccc1)C[C@@H](O)c1cccc(F)c1 229508946 FPDDPTLDINSGBI-MGPUTAFESA-N 313.416 4.160 0 50 DIAA COc1ccc(CNC(=O)NCC[C@H]2CCCC[C@H]2C)c(C)c1 1468815743 WICVHVAXRPZAMK-GDBMZVCRSA-N 318.461 4.019 0 50 DIAA c1ccc(-n2cc3c(n2)CCC[C@H]3NCC2CCCCC2)cc1 1875359024 REVSXMYTBWDNNO-LJQANCHMSA-N 309.457 4.420 0 50 DIAA Cc1ccc2c(NC[C@@H]3CCc4ccccc4N3)ccnc2c1 2325826790 MVSVYGQIIPKVOS-INIZCTEOSA-N 303.409 4.382 0 50 DIAA Cc1ccc(NC(=O)CSc2nc3ccccc3o2)c(C)c1 358440 FROKTRSHKDTULU-UHFFFAOYSA-N 312.394 4.175 0 50 DIAA Cc1ccc(O)c(NC(=O)CSc2ccc(Cl)cc2)c1 367812 FFJPRFLOIDXYDL-UHFFFAOYSA-N 307.802 4.085 0 50 DIAA Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2Cl)cc1C 464028 DWLHYVAEYCEUTD-CYBMUJFWSA-N 303.789 4.363 0 50 DIAA O=C(/C=C/c1cccc(Cl)c1)NCCCCc1ccccc1 2752595 FFPSQYBSKWURRT-OUKQBFOZSA-N 313.828 4.492 0 50 DIAA Cc1ccc(C)c(NC(=S)NCc2ccc(Cl)cc2)c1 4682526 QVQSQRKAFGQUKQ-UHFFFAOYSA-N 304.846 4.443 0 50 DIAA Cc1ccc(NC(=O)Nc2nnc(-c3cccc(C)c3)s2)cc1 17146421 IBXLGVSYBWHYGG-UHFFFAOYSA-N 324.409 4.466 0 50 DIAA CCN(CC)CCN(CC)Cc1c(Cl)cccc1Cl 19632794 VXEALQLKNOEUTR-UHFFFAOYSA-N 303.277 4.157 0 50 DIAA O=C(c1ccc2ccccc2c1O)N1CCC[C@@H]1c1ccco1 116043487 VAUOYVCIIBXYMB-MRXNPFEDSA-N 307.349 4.116 0 50 DIAA O=C(NCCC[C@H]1CCCCO1)c1cccc(Cl)c1Cl 186683728 IYDIHQIDLGWXMS-LLVKDONJSA-N 316.228 4.073 0 50 DIAA C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 249702074 YWYQTGBBEZQBGO-FNWVYZTPSA-N 320.517 4.387 0 50 DIAA O=C(c1cc(Cl)cs1)N(CC(F)(F)F)c1ccccn1 408514636 HFZJKBWACZTEKF-UHFFFAOYSA-N 320.723 4.006 0 50 DIAA CN(C(=O)C1C[C@H]2C[C@@H]2C1)C1c2ccccc2-c2ccccc21 611912428 FQRZVADMEDNDMS-ZIAGYGMSSA-N 303.405 4.261 0 50 DIAA Oc1ccccc1-c1nc(N2CCCCCC2)c2ccccc2n1 102236 BYDPOJQCZGCFBV-UHFFFAOYSA-N 319.408 4.383 0 50 DIAA Cc1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 374969 ASNSMXBMJHRYOZ-UHFFFAOYSA-N 317.723 4.438 0 50 DIAA COc1cc(Cl)ccc1NC(=O)Nc1cc(F)ccc1F 401966 MMDUGALBPNVRBS-UHFFFAOYSA-N 312.703 4.271 0 50 DIAA Cc1cccc(-n2c(SC(C)C)nc3ccccc3c2=O)c1 523027 MEELJLJLCMUIPB-UHFFFAOYSA-N 310.422 4.195 0 50 DIAA COC(=O)c1ccccc1NC(=O)Nc1ccc2ccccc2c1 609287 MCXNQBVQAKINJX-UHFFFAOYSA-N 320.348 4.270 0 50 DIAA CC[C@@H](C(=O)n1cc(C(=O)OC)c2ccccc21)c1ccccc1 4845089 SALPJSYTWMGGKL-OAHLLOKOSA-N 321.376 4.262 0 50 DIAA Cc1ccc(NC(=O)Nc2nnc(-c3cccs3)s2)cc1 17823431 TXMOMVGWCHGQDJ-UHFFFAOYSA-N 316.411 4.219 0 50 DIAA ON1C(c2ccc(F)cc2)=NNc2cc(Cl)c(Cl)cc21 25759161 ZTCMHLVLLVMRIV-UHFFFAOYSA-N 312.131 4.115 0 50 DIAA FC(F)(F)c1ccccc1CN1CCN(c2ccccc2)CC1 55543095 QPXLZWNVCODEKF-UHFFFAOYSA-N 320.358 4.028 0 50 DIAA Cc1cc(CN2CCC(c3nccn3C(C)C)CC2)ccc1F 92021917 JRPXOLGKFCNUIH-UHFFFAOYSA-N 315.436 4.291 0 50 DIAA CCN(CC)C(=O)c1cccc(-c2ccc(-c3cnco3)cc2)c1 96164592 SBKANQXCMREHRO-UHFFFAOYSA-N 320.392 4.491 0 50 DIAA COC(=O)c1cc(C2CC2)c(OC(F)(F)F)c(C2CC2)c1 114356510 DYOGANMRLZEHHY-UHFFFAOYSA-N 300.276 4.127 0 50 DIAA CCN(Cc1cc(OC)c(OC)c(OC)c1)c1ccccc1C 170606990 LZQGJERHLMQTER-UHFFFAOYSA-N 315.413 4.047 0 50 DIAA CC1=CC(C)(C)N(C)c2ccc(C(=S)N3CCCCC3)cc21 226074745 SJNBZGGSUAGUHS-UHFFFAOYSA-N 314.498 4.480 0 50 DIAA CC1(C)C[C@]1(C(=O)NCc1ccc2cc[nH]c2c1)c1ccccc1 244724551 MWGAUEBQYYCJAL-OAQYLSRUSA-N 318.420 4.152 0 50 DIAA C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)Nc1nc(C2CC2)cs1 246223736 ZUDTZIKURFCQSV-MPKXVKKWSA-N 305.447 4.205 0 50 DIAA Cc1ncc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)c(C(C)C)n1 252569096 VYXRFMLOUXQLCG-WBVHZDCISA-N 315.461 4.093 0 50 DIAA CCCCCC[C@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1 299817311 SUZXRHPREJMNOG-MRXNPFEDSA-N 317.429 4.033 0 50 DIAA in-vitro COc1ccc(CCNCc2cccc(F)c2)c2ccccc12 888096242 OKYRZFJKLJOBOA-UHFFFAOYSA-N 309.384 4.320 0 50 DIAA CN(CC[C@H]1CCc2ccccc21)CC1(O)CCCCCC1 1193616901 QJHXZHBSWZNXDZ-GOSISDBHSA-N 301.474 4.124 0 50 DIAA CCc1cccc(C)c1NC(=O)COc1cccc(Cl)c1 94095 VWZAXISPLDFTPC-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA Cc1cc(C)nc(NC(=O)c2ccc(-c3ccccc3)cc2)n1 285325 JZXSWEMDCWWTTA-UHFFFAOYSA-N 303.365 4.013 0 50 DIAA O=S(=O)(Nc1ccccc1-c1ccccc1)c1ccccc1 1233476 QTJIFBIUXXTQPC-UHFFFAOYSA-N 309.390 4.154 0 50 DIAA CC(C)OC(=O)c1c(N)sc2c1CC[C@@H](c1ccccc1)C2 2730503 ROZVNNRNEFSCMC-CYBMUJFWSA-N 315.438 4.168 0 50 DIAA CCOc1ccc(/C=C\C(=O)N2c3ccccc3C[C@@H]2C)cc1 4646420 QXOBDQCKYXLLLA-WVUXNXBLSA-N 307.393 4.076 0 50 DIAA CCCCOP(=O)(OCCCC)[C@H](C)C(=O)N(CC)CC 4800485 YPIVLHHPGMQUQX-CQSZACIVSA-N 321.398 4.070 0 50 DIAA Cc1cc(Br)ccc1NC(=O)c1ccc(F)cc1C 4839483 KILYMWPQPWXTGC-UHFFFAOYSA-N 322.177 4.457 0 50 DIAA C[C@H](NC(=O)c1ccc(N2CCCCC2)cc1)c1ccccc1 7504868 LBHYXKUQKRWDDX-INIZCTEOSA-N 308.425 4.168 0 50 DIAA O=C(c1ccco1)N1Cc2ccccc2O[C@H](c2ccccc2)C1 14994189 BQGNLJAEWICMSV-IBGZPJMESA-N 319.360 4.056 0 50 DIAA C/C(=C\c1ccco1)[C@@H]1CC(=O)Nc2n[nH]c(-c3ccccc3)c21 65417775 HQESSHDWBRXGFW-PABFRNLHSA-N 319.364 4.199 0 50 DIAA COc1cccc(-c2ccnc3c(-c4ccc(F)cc4)cnn23)c1 71376097 DWQATEJESHNPTG-UHFFFAOYSA-N 319.339 4.211 0 50 DIAA CC(C)c1cc(C(=O)N2CC[C@@H](c3ccccc3Cl)C2)no1 77353921 YMZCTKBPSZIFQS-GFCCVEGCSA-N 318.804 4.081 0 50 DIAA Cn1c(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc2ccccc21 77506159 AWGRQSZPIHCJSZ-GOSISDBHSA-N 322.383 4.295 0 50 DIAA CC(C)(C)OC(=O)Nc1ccnc2cc(Br)ccc12 91692848 PGXBYJYCMRUHTK-UHFFFAOYSA-N 323.190 4.344 0 50 DIAA CN(Cc1cccnc1)Cc1cccc(OCc2ccccc2)c1 132345611 IPPDIFLBETUJFW-UHFFFAOYSA-N 318.420 4.293 0 50 DIAA COc1ccc(CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c(OC)c1C 137887813 AYSGSXKYMFUFSN-UZLBHIALSA-N 317.473 4.413 0 50 DIAA CC[C@H]1CCCCN1C(=O)[C@H](C)Nc1ccc2[nH]c(C)cc2c1 170650943 DGNLMKKVTUNUOH-YOEHRIQHSA-N 313.445 4.068 0 50 DIAA Fc1c(C(F)(F)F)ccc(Br)c1Br 263623801 KVPQLXJHMDBBLA-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA CC(C)c1ncc(CN(C)Cc2cnc(C(C)C)s2)s1 601014336 DTNDFPHBVGXHHS-UHFFFAOYSA-N 309.504 4.478 0 50 DIAA Cc1cccc(-c2cccc(C(=O)NCCC(C)(F)F)c2)c1 888096518 ZOOBVUBZTYNJAX-UHFFFAOYSA-N 303.352 4.437 0 50 DIAA Cc1cc(O[C@H](C)[C@@H]2Nc3ccc(F)cc3N2)ccc1Cl 1772765518 JTVQSOGMZFWHJD-QLJPJBMISA-N 306.768 4.419 0 50 DIAA CC(=O)N1CCCc2cc(-c3cnc4cc(F)ccc4c3)ccc21 1875249022 FJWYLFUNYFAIAH-UHFFFAOYSA-N 320.367 4.340 0 50 DIAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 101098 HSIGLHFPOOYNJM-UHFFFAOYSA-N 301.361 4.141 0 50 DIAA O=C(Nc1ccc(Cl)cc1)c1nsc(Cl)c1Cl 198914 QOJDCAOSRIVIRG-UHFFFAOYSA-N 307.589 4.356 0 50 DIAA CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 505794 NMAIMVCGVBBJQR-CQSZACIVSA-N 313.397 4.226 0 50 DIAA CC(=O)c1cccc(NC(=S)Nc2ccc(F)c(Cl)c2)c1 609490 XSXXCZCTEJRCLP-UHFFFAOYSA-N 322.792 4.491 0 50 DIAA Clc1ccc(-c2cnn3c(-c4ccncc4)ccnc23)cc1 1384301 RYISQSLNPJNSPR-UHFFFAOYSA-N 306.756 4.112 0 50 DIAA O=C(c1ccccc1)c1ccc(OCCCN2CCCCC2)cc1 3000732 MWCWBAUCUVGEDP-UHFFFAOYSA-N 323.436 4.172 0 50 DIAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2cccc3ccccc23)C1 4702082 KLMGMFWVIBKJKG-DLBZAZTESA-N 323.392 4.226 0 50 DIAA CCCCN(CCCC)CCCNC(=S)Nc1ccccc1 5499203 IYINLXVXEWSLLF-UHFFFAOYSA-N 321.534 4.265 0 50 DIAA COCCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1 8723173 BPSZROSKOAXDDH-UHFFFAOYSA-N 321.376 4.117 0 50 DIAA CCOCCOc1ccccc1C(=O)Nc1ccccc1Cl 9824775 IIYJEDGRWIYSAM-UHFFFAOYSA-N 319.788 4.008 0 50 DIAA Fc1ccccc1N1CCN(Cc2cccc3ccccc23)CC1 19849821 DIXMKRYCORIDCC-UHFFFAOYSA-N 320.411 4.301 0 50 DIAA CC[C@H](C)N(Cc1ccsc1)C(=O)Cc1nc(C)sc1C 55308084 AGWUINGTCWFQKR-NSHDSACASA-N 322.499 4.191 0 50 DIAA Cc1ccc(NC(=O)c2cccc(Oc3ncccn3)c2)c(C)c1 77137507 NJBYRIIAVSYZNR-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA CCOc1cc(C)ccc1NCc1csc([C@@H]2CCCO2)n1 134825819 BYQIDHKZJYXVHX-HNNXBMFYSA-N 318.442 4.314 0 50 DIAA CCCCc1ccc(NC(=O)N(C)CCC2CCOCC2)cc1 135279335 CLOJHOMJSJEKNQ-UHFFFAOYSA-N 318.461 4.310 0 50 DIAA C[C@H](NC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C)c1csc(C2CC2)n1 170626307 FFEXTVVGVFLXCH-KZVDOYCCSA-N 321.490 4.205 0 50 DIAA CC[C@@H]1[C@H](c2ccc(C)cc2)CCN1C(=O)c1cc(C2CC2)on1 252538356 MZBPFBXYFUNYDC-FUHWJXTLSA-N 324.424 4.269 0 50 DIAA O=C(O)CCCCN1CCC[C@H]1c1ccccc1C(F)(F)F 367822463 RFPVXTUEIYHOEH-AWEZNQCLSA-N 315.335 4.097 0 50 DIAA CCCN(CC1CC1)C(=O)c1ccc(-c2ccccc2CO)cc1 426537757 UXRGBYGXYQPCSS-UHFFFAOYSA-N 323.436 4.108 0 50 DIAA CCC[C@H](NCc1cccnc1N1CCCC1)c1ccccc1 658099152 AANMYTZTDCFZKI-IBGZPJMESA-N 309.457 4.313 0 50 DIAA c1ccc(-c2cc(CNCc3cccc4ccoc34)no2)cc1 2325849617 VNCZYDHEIPZXND-UHFFFAOYSA-N 304.349 4.378 0 50 DIAA COC(=O)c1sc2nc(C)c(Cl)c(C)c2c1-n1cccc1 95105 AZZSQZCOFLJCGC-UHFFFAOYSA-N 320.801 4.144 0 50 DIAA CCOC(=O)c1c(NC(=O)OC)sc(-c2ccccc2)c1C 118616 BTTDUYMENYNNTJ-UHFFFAOYSA-N 319.382 4.079 0 50 DIAA O=C1OC(c2cccs2)=N/C1=C\c1cccc(Cl)c1Cl 445800 CNIOKHSYLKHKBJ-YFHOEESVSA-N 324.188 4.399 0 50 DIAA O=C(CSCc1ccccc1Cl)NC1CCCCCC1 473086 IYXDURMSDKYTKJ-UHFFFAOYSA-N 311.878 4.412 0 50 DIAA CCCCc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 2080112 WGTGTZGLQIZWPH-UHFFFAOYSA-N 313.397 4.299 0 50 DIAA CCC(C)(C)c1ccc(OCCCn2cncn2)c(Cl)c1 2845163 WBFJNCINJKVBBL-UHFFFAOYSA-N 307.825 4.088 0 50 DIAA CCc1ccc(OCCCOc2ccc(C)cc2OC)cc1 2991030 HDYHFMSQYBXIAL-UHFFFAOYSA-N 300.398 4.414 0 50 DIAA O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccc(F)cc1 4996841 WGPDZNFKZQIXHQ-UHFFFAOYSA-N 301.405 4.048 0 50 DIAA CC(C)(C)[C@H]1CCc2sc(C(=O)Nc3ccon3)cc2C1 12381388 LMQWGMOHCKLNMM-NSHDSACASA-N 304.415 4.139 0 50 DIAA CC(C)C[C@H](C)N1CCC(n2cc(C3CCCCC3)nn2)CC1 48229025 NEEBMHPHSICISK-INIZCTEOSA-N 318.509 4.397 0 50 DIAA Cc1ccc(C)c(N2CCN(Cc3ccccc3Cl)CC2)c1 55292267 OHUYZZDRFZPNNZ-UHFFFAOYSA-N 314.860 4.279 0 50 DIAA CC(=O)c1ccc(C(=O)N2CCCCC[C@@H]2c2ccco2)s1 82156864 YMBKLCPNJPXXKM-CYBMUJFWSA-N 317.410 4.301 0 50 DIAA CCC1(C(=O)NCc2csc(-c3ccco3)n2)CCCCC1 184212656 YWEWDQREEPNPFJ-UHFFFAOYSA-N 318.442 4.380 0 50 DIAA Fc1c(F)c(F)c2c(c1F)[C@H]1[C@@H]3[C@@H]4[C@H]2[C@]25CC=CC[C@]12[C@H]3[C@@H]45 254749537 RMIRWSAILJSANE-OQKHHDIZSA-N 304.286 4.266 0 50 DIAA Cc1cc(C(=O)Nc2ccc(F)cc2Cl)nn1[C@@H](C)C1CC1 408513813 LMKFHUGWLZBJTN-JTQLQIEISA-N 321.783 4.207 0 50 DIAA CC[C@@H](N[C@H](C)c1ccc(C(F)F)nc1)c1c(C)noc1C 657933210 PRWJOEZLZYRFQF-NOZJJQNGSA-N 309.360 4.426 0 50 DIAA C=CC(=O)N(C)[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 1338393185 BQIUOIZPTNORBD-QGZVFWFLSA-N 303.764 4.213 0 50 DIAA O[C@@H]1CCN(Cc2cccc(Oc3ccccc3)c2)[C@@H](C2CC2)C1 1772700421 DROFYRLEJGHUFT-WIYYLYMNSA-N 323.436 4.214 0 50 DIAA O=c1c(-c2cccs2)c(O)[nH]c2ccc(-c3ccncc3)cc12 2100548321 XUVJXDGKFXCNBH-UHFFFAOYSA-N 320.373 4.024 0 50 DIAA Cc1cc(C)c(C(=O)c2ccc(C(=O)NC(C)(C)C)cc2)c(C)c1 295559 UNIBWNPQEXAMMO-UHFFFAOYSA-N 323.436 4.371 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(Cl)cc1 401488 IEPHCKPMVHIGGA-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA CCOc1ccccc1NC(=O)CSCc1ccccc1C 443655 IJNRSMLXCYYULN-UHFFFAOYSA-N 315.438 4.266 0 50 DIAA O=C(CSc1ccc(Br)cc1)Nc1ccccc1 469803 IBAFLJZDMQQKJP-UHFFFAOYSA-N 322.227 4.180 0 50 DIAA C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1 617598 ZNJJBPWVRMXZDC-ZDUSSCGKSA-N 305.381 4.319 0 50 DIAA Cc1sc2ncnc(Sc3ccccc3C(=O)O)c2c1C 3267906 TZPXEPYUAQIFRO-UHFFFAOYSA-N 316.407 4.158 0 50 DIAA CCOc1cc(/C=C/c2ccc3cccc(O)c3n2)ccc1O 4140901 XKDYZXIRYYAJCG-RMKNXTFCSA-N 307.349 4.215 0 50 DIAA Cc1ccc(O)c(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)c1 4637985 HNCMBEUSZKMONR-UHFFFAOYSA-N 310.393 4.454 0 50 DIAA C[C@@H]1C[C@@H](C)CN(C(=O)Nc2cccc(C(F)(F)F)c2)C1 6700121 DEYMRBBKXAPZQS-GHMZBOCLSA-N 300.324 4.215 0 50 DIAA O=Cc1ccc(C2=CC3=C[C@H](c4ccc(C=O)[nH]4)CC[C@@H]3CC2)[nH]1 25758523 GLYNAPMHXIUNBZ-ZIAGYGMSSA-N 320.392 4.265 0 50 DIAA CCCc1cc([C@H]2CCCN2C(=O)Nc2cccc(C)c2)no1 64984787 UUCHUSPRNSEOFE-QGZVFWFLSA-N 313.401 4.305 0 50 DIAA CCc1ccc(NC(=O)N2CCC[C@@H]2c2cc(CC)no2)cc1 64984994 XDWVJJFYWDFEQH-MRXNPFEDSA-N 313.401 4.168 0 50 DIAA CC(=O)Nc1ccc(CN2CCC[C@H]2c2ccc(F)cc2)cc1 124073621 DBQNXTRFKXNREF-IBGZPJMESA-N 312.388 4.121 0 50 DIAA COc1cc(CN[C@@H](C)[C@@H]2C[C@H]2c2ccc(Cl)s2)ccn1 225714032 RKJYTMKIEJYDOP-WCFLWFBJSA-N 322.861 4.087 0 50 DIAA O=C(c1csc(C2CC2)n1)N1CCCC[C@@H]2CCCC[C@@H]21 252550175 SDPHEUDZCFOGNL-WFASDCNBSA-N 304.459 4.205 0 50 DIAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 252694636 NQUQIAYCNLKMTR-SPBSJPQISA-N 316.441 4.265 0 50 DIAA biogenic CCc1ccc2ccccc2c1CNC(C)(C)c1noc(C)n1 929967441 BCUOYCKCEYRFMS-UHFFFAOYSA-N 309.413 4.119 0 50 DIAA C[C@@H](Cc1cccc(F)c1)N(C)Cc1cc(O)ccc1Cl 1307829880 UAJOFLHSHNFEGC-LBPRGKRZSA-N 307.796 4.248 0 50 DIAA CCn1nc(C)c([C@H](C)Nc2ccc3cccc(OC)c3n2)c1C 1529120137 UZJPWKJASISOTL-LBPRGKRZSA-N 324.428 4.250 0 50 DIAA Oc1ccc2cc(-c3nccn3CC[C@H]3CCCOC3)ccc2c1 1857710604 GPJVMFBCNOPZNP-OAHLLOKOSA-N 322.408 4.226 0 50 DIAA CC[C@H](C)c1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1 183773 JUCHRTZHMFOHRD-ZDUSSCGKSA-N 311.381 4.378 0 50 DIAA CCOc1cc(CNc2ccccc2SC)ccc1OC 279773 DXNJKUVZRNFXMS-UHFFFAOYSA-N 303.427 4.428 0 50 DIAA COc1ccc(CC[C@H](C)Nc2ccc(OC)cc2OC)cc1 280397 ZWSFTMCOCQQTGA-AWEZNQCLSA-N 315.413 4.146 0 50 DIAA CC(C)c1ccc(OC[C@@H](C)NC(=O)c2ccc(F)cc2)cc1 459188 WTYJYQWQPBGRGN-CQSZACIVSA-N 315.388 4.146 0 50 DIAA O=C1c2ccccc2N[C@@H](c2ccccc2F)N1Cc1ccco1 553823 JODVKNSZADYOEQ-GOSISDBHSA-N 322.339 4.185 0 50 DIAA Cc1cc2nc(SCC(=O)c3ccc(F)cc3)[nH]c2cc1C 614124 BXPHCTSTCMBCEW-UHFFFAOYSA-N 314.385 4.294 0 50 DIAA CC[C@@H](C)NCCCCOc1ccc(C)cc1Br 2822395 RCYZEORMZUOXFW-CYBMUJFWSA-N 314.267 4.305 0 50 DIAA COc1cc(C=O)cc(Cl)c1OC/C=C/c1ccccc1 2874589 ROJIEATUECEHHY-VMPITWQZSA-N 302.757 4.253 0 50 DIAA O=c1oc2cc(OCCc3ccccc3)ccc2c2c1CCCC2 2878953 CVBBMJRPCYRDCV-UHFFFAOYSA-N 320.388 4.293 0 50 DIAA CC(=O)Oc1cccc(OC(=O)Nc2cccc(Cl)c2C)c1 4771204 SATFFVHBJAUSDX-UHFFFAOYSA-N 319.744 4.185 0 50 DIAA CC[C@H](C)C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 4807645 PTKURJIIINZOBU-ZDUSSCGKSA-N 321.380 4.388 0 50 DIAA Cc1ccc(NC(=S)NCc2ccccc2Cl)c(C)c1 8830248 IYDVUEXVHZVYCI-UHFFFAOYSA-N 304.846 4.443 0 50 DIAA O=C(NC(=O)c1cccc2ccccc12)Nc1cccc(Cl)c1 23115234 ZMXBHWYQKWLLDT-UHFFFAOYSA-N 324.767 4.455 0 50 DIAA CN(C)Cc1ccc([C@@H]2CCCCN2Cc2cccc(O)c2)cc1 72406925 RTDRSEOAGVNTMZ-NRFANRHFSA-N 324.468 4.181 0 50 DIAA COc1ccc(CN[C@H]2CC3(CCCC3)Oc3ccccc32)cn1 126477393 XYOLMDYTVVZLLI-KRWDZBQOSA-N 324.424 4.016 0 50 DIAA O=C(NC[C@H](Cc1ccccc1)c1ccccc1)c1ccccc1 202854866 HPHMDVQDILDFCC-NRFANRHFSA-N 315.416 4.443 0 50 DIAA O=C(Nc1ccccc1)N1CCCC[C@H]1CCc1ccccn1 299783940 RJVYHBVEPQWTFK-SFHVURJKSA-N 309.413 4.101 0 50 DIAA C[C@H]1c2ccccc2CN1C(=O)CCc1ccc2ccccc2n1 362852413 BIVSTPOOQKKJEN-HNNXBMFYSA-N 316.404 4.271 0 50 DIAA CC1(Oc2ccc3c(cnn3COCC[Si](C)(C)C)c2)CC1 725326488 CWTFTCNHGHTHLJ-UHFFFAOYSA-N 318.493 4.280 0 50 DIAA C[C@@H]1C[C@@H](c2ccsc2)CN1C[C@H]1CCOC2(CCC2)C1 2325801018 RGICBDFBIOAIHS-HLLBOEOZSA-N 305.487 4.275 0 50 DIAA CCc1nc2ccccc2c(=O)n1-c1cccc2ccccc12 130228 FBLVXUUBJNBRSW-UHFFFAOYSA-N 300.361 4.101 0 50 DIAA O=C(Nc1ccc(F)c(Cl)c1)c1cccc(OC(F)F)c1 375178 LZHJKQBQZVGKLK-UHFFFAOYSA-N 315.678 4.333 0 50 DIAA O=c1c2ccc(Cl)cc2ncn1Cc1cccc2ccccc12 1098878 BUNANYUBMXYTKD-UHFFFAOYSA-N 320.779 4.251 0 50 DIAA Cc1cccc(CN2CCCC[C@H]2c2ccc(CN(C)C)cc2)n1 72433200 AHVYQMXOLQTRBV-NRFANRHFSA-N 323.484 4.179 0 50 DIAA CN(Cc1cnccn1)C(=O)Nc1ccc(C2CCCCC2)cc1 299759201 BPGRARDPRZCURG-UHFFFAOYSA-N 324.428 4.188 0 50 DIAA Cc1ccc2c(C)c(C(=O)NCc3cc(F)ccc3C)oc2c1 334161817 FYPMLHMHLHRNDW-UHFFFAOYSA-N 311.356 4.427 0 50 DIAA CCc1nc([C@H](C)NC(=O)C2(C(F)(F)F)CCCC2)cs1 415164560 PXMMVTWSBBDPJW-VIFPVBQESA-N 320.380 4.005 0 50 DIAA O=C(NC[C@H]1CCCO1)c1ccc(-c2ccc3occc3c2)cc1 426544390 NLEQVJKHDUZHLR-GOSISDBHSA-N 321.376 4.009 0 50 DIAA C[C@@H]1CCc2c(sc3ncnc(Nc4cccc(O)c4)c23)C1 132529 GNZBQYUMCADFIK-SNVBAGLBSA-N 311.410 4.265 0 50 DIAA COc1ccccc1NC(=O)N1c2ccc(F)cc2CC[C@@H]1C 205623 WRNFCWYETUYKGZ-LBPRGKRZSA-N 314.360 4.208 0 50 DIAA CCOC(=O)c1cccc(P(=O)(C(C)(C)C)C(C)(C)C)c1 301433 DXHPGYIEDVCCIO-UHFFFAOYSA-N 310.374 4.449 0 50 DIAA O=C(c1ccccc1)c1cc(F)c(N2CCCC2)cc1Cl 460313 BOASYAUTRHEAKX-UHFFFAOYSA-N 303.764 4.310 0 50 DIAA CCc1ccc(OCCCC(=O)Nc2ccccc2F)cc1 1775890 YUHCQSDSTKXFTG-UHFFFAOYSA-N 301.361 4.186 0 50 DIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(Cl)c3n2)s1 2766701 CRBWGZGCLPECSC-UHFFFAOYSA-N 317.723 4.438 0 50 DIAA Cc1ccc(CSCCNC(=O)/C=C/c2ccccc2)cc1 2979204 OCCYVKULDLPJIH-VAWYXSNFSA-N 311.450 4.058 0 50 DIAA C[C@@H](CN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 4980564 IQSBLKYGLFGAAX-INIZCTEOSA-N 314.860 4.266 0 50 DIAA O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1 6697525 JGZQMEPFCLXYBU-UHFFFAOYSA-N 319.360 4.224 0 50 DIAA CC(=O)Nc1cccc(-c2ccccc2-c2nnc(C)s2)c1 67910217 URYIYCLXMCYYSD-UHFFFAOYSA-N 309.394 4.139 0 50 DIAA O=C(Nc1ccc2cc[nH]c2c1)N[C@H]1CCCc2ccccc21 194228800 WQVBJJMQGJTZGA-KRWDZBQOSA-N 305.381 4.367 0 50 DIAA Cc1c(C(=O)N2CC3(CCC3)C[C@@H]2C)oc2c(F)cccc12 225460406 YYMMXHNVEUCPHR-NSHDSACASA-N 301.361 4.285 0 50 DIAA O=C(c1c(O)c(Cl)cc(Br)c1Cl)C1CC1 232318537 HZCSIEOGPNMQCV-UHFFFAOYSA-N 309.974 4.054 0 50 DIAA CC(C)[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1nc(C2CC2)no1 239653928 BLQPKWNSFOLVNB-IKIFYQGPSA-N 315.461 4.058 0 50 DIAA Cc1oc(C(C)C)cc1C(=O)N(C)[C@H]1CCCc2cccnc21 367676490 WRPKOGOATNUDSG-INIZCTEOSA-N 312.413 4.256 0 50 DIAA COCc1cc(CN(C)[C@H](C)c2cccs2)ccc1OC 1506420553 IVIBEYIZTORFAL-CYBMUJFWSA-N 305.443 4.096 0 50 DIAA O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CCCC1 115633 LYQRARXGWKOZCN-UHFFFAOYSA-N 321.376 4.248 0 50 DIAA CCc1ccc(-c2csc(NC(=O)c3cccnc3)n2)cc1 356101 UNRMHIRNLUCGNK-UHFFFAOYSA-N 309.394 4.020 0 50 DIAA aggregator CCOc1cc(C(=O)O)cc(Cl)c1OCc1ccccc1 470084 NHURBLZOJFIXFC-UHFFFAOYSA-N 306.745 4.016 0 50 DIAA Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1Cl 474000 RMBGJKRYZOEJMN-UHFFFAOYSA-N 322.195 4.004 0 50 DIAA O=C(O)c1cccc(Nc2nc(-c3ccc(F)cc3)cs2)c1 612987 BAMDXTGFLCPWDQ-UHFFFAOYSA-N 314.341 4.391 0 50 DIAA CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3s2)CC1 82608898 RTBLGLFTLCLKRV-UHFFFAOYSA-N 318.442 4.411 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)N1CCC[C@]1(CO)CC(C)C 240707820 HQRKYRHRKDALER-QGZVFWFLSA-N 324.852 4.053 0 50 DIAA CNC(=O)c1cccc(-c2ccc([C@@H](C)N3CCCCC3)cc2)c1 426552069 VAAJTXPOCZNECE-MRXNPFEDSA-N 322.452 4.260 0 50 DIAA Cc1cc(NC(=O)N[C@@H]2CCC[C@H](C3CC3)C2)cnc1Cl 1669964980 TXYGBNVTXRWHBE-QWHCGFSZSA-N 307.825 4.134 0 50 DIAA C[C@H](NC1CCC2(CCCCO2)CC1)c1n[nH]c2ccccc12 2325796339 KDEWKDJRIUPUSK-XVTSOASTSA-N 313.445 4.095 0 50 DIAA Cc1ccc(S[C@@H](C)C(=O)NCc2ccccc2Cl)cc1 555031 GUPJWCBNTANDBX-ZDUSSCGKSA-N 319.857 4.445 0 50 DIAA Cc1ccc(CC(=O)NCC2(c3ccccc3)CCCC2)cc1 1109857 LGHDNWNZILWIDF-UHFFFAOYSA-N 307.437 4.166 0 50 DIAA COc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1O 2774632 HIQGZUBJAMRJLB-MRXNPFEDSA-N 319.360 4.028 0 50 DIAA COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1 2872108 OYYWTFBXXDZZAK-UHFFFAOYSA-N 313.250 4.105 0 50 DIAA CCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 4740588 MLTZLLGYCLFDON-UHFFFAOYSA-N 310.397 4.411 0 50 DIAA O=c1c2ccccc2nc(/C=C/c2ccco2)n1-c1ccccc1 4762671 XRXSCHSEKBXBPZ-OUKQBFOZSA-N 314.344 4.149 0 50 DIAA CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 5063541 LRLOJPFTHBSIPG-QGZVFWFLSA-N 312.800 4.428 0 50 DIAA c1ccc(CN2CCC(Nc3ccc4c(c3)CCC4)CC2)cc1 5589605 KMSDSQXDJKUOJQ-UHFFFAOYSA-N 306.453 4.252 0 50 DIAA CC(=O)CCc1c(C)[nH]c2ccc(Br)cc2c1=S 6533709 RRVZTMWGDNCEQV-UHFFFAOYSA-N 324.243 4.490 0 50 DIAA Cc1c([C@@H](C)NCC2CCCC2)cnn1-c1ccc(F)cc1F 12750886 FVMNRWZFJPYGCD-GFCCVEGCSA-N 319.399 4.300 0 50 DIAA Cc1ccccc1NC(=O)c1sc(-c2cccnc2)nc1C 16648914 XSADMHYNTQACAU-UHFFFAOYSA-N 309.394 4.074 0 50 DIAA CS[C@H]1CCC[C@H](NC(=O)c2cc3c(C)c(C)ccc3[nH]2)C1 170629976 HQRRGFAGDGQMGZ-KBPBESRZSA-N 316.470 4.189 0 50 DIAA COc1cc(NCc2ccc(C)c(Cl)c2)ccc1NC(C)=O 193731693 QODHMRNQVPDHTA-UHFFFAOYSA-N 318.804 4.228 0 50 DIAA Cc1cn[nH]c1C1CCN(Cc2ccccc2C(F)(F)F)CC1 215557746 RXAWKWDKZBAQEM-UHFFFAOYSA-N 323.362 4.117 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2c2ccc(C)c(C)c2)no1 248116175 VFZMRIQZNKUHAW-SCTDSRPQSA-N 324.424 4.067 0 50 DIAA CC(C)(C)c1nc(-c2noc(Cc3c[nH]c4ccccc34)n2)co1 1775984826 LTUUQNYJBPGCJZ-UHFFFAOYSA-N 322.368 4.094 0 50 DIAA CN(C(=O)C1CC2(CCOC2)C1)c1ccccc1-c1ccccc1 2325767401 JDYCNHJVENUWDD-UHFFFAOYSA-N 321.420 4.133 0 50 DIAA C[C@H](N[C@@H](CC(=O)O)c1ccccc1)C1CCC2(CC1)CC2 2325789891 UNQBLUJZEJIJTQ-YOEHRIQHSA-N 301.430 4.151 0 50 DIAA CCC[C@@H](NC[C@H](CO)Cc1ccccc1C)C1CCCC1 2325842243 SCAYHLJCGHWAMQ-YLJYHZDGSA-N 303.490 4.095 0 50 DIAA Cc1ccc(-n2nc(-c3cscn3)nc2C2[C@H](C)[C@H]2C)cc1 2325849865 CIKUTQPPZKMDHH-VXGBXAGGSA-N 310.426 4.069 0 50 DIAA O=C(NC1CCCCCCC1)c1cc(F)c(F)cc1Cl 46987 RLCAWBGFEAYDNE-UHFFFAOYSA-N 301.764 4.461 0 50 DIAA CC(C)=CCSc1ncnc(SCC=C(C)C)c1C=O 336645 VNNDQZQMABBQDZ-UHFFFAOYSA-N 308.472 4.406 0 50 DIAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1 505819 PZCMOJMMZICNLM-LBPRGKRZSA-N 318.804 4.266 0 50 DIAA COc1cccc(-c2nc3c(Cl)cc(Cl)cc3c(=O)o2)c1 614280 KGEPZFYGEXXQLS-UHFFFAOYSA-N 322.147 4.170 0 50 DIAA O=C(NCCC(c1ccccc1)c1ccccc1)c1ccco1 2755458 CZWJKHGVVJGPCQ-UHFFFAOYSA-N 305.377 4.232 0 50 DIAA CCc1cc2c(=O)n(Cc3ccc(C)cc3)c(=S)[nH]c2s1 17054055 CQQWPWMVCNTJQW-UHFFFAOYSA-N 316.451 4.040 0 50 DIAA Cc1cc(N[C@H](C)c2cnn(C)c2)nc2cc(Cl)ccc12 55281336 LDRLSZIUIHWRJF-LLVKDONJSA-N 300.793 4.103 0 50 DIAA CC1=C(C)C[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2C1 85584336 MVJCOBAKVGPFHX-ROUUACIJSA-N 305.377 4.076 0 50 DIAA Cc1cc(C)c2[nH]c(C(=O)N(C)[C@@H](C)c3cccnc3)c(C)c2c1 91756037 LUWKMRZPZDBUOJ-HNNXBMFYSA-N 321.424 4.321 0 50 DIAA C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(Cl)cn1 170605927 LRVZHUUIVWIMSS-MRVPVSSYSA-N 313.159 4.019 0 50 DIAA COc1ccc2oc([C@H](C)NCc3ccncc3F)c(C)c2c1 449128626 SVKBHWSNLCWTJM-LBPRGKRZSA-N 314.360 4.135 0 50 DIAA O=C(OCCCc1ccncc1)c1cc2cc(F)ccc2s1 921189799 XFNJAHBFUPNVLK-UHFFFAOYSA-N 315.369 4.225 0 50 DIAA Fc1ccccc1COc1cccc(CNCc2ccccn2)c1 360666 QFWRYGZLDAAEDX-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)NC1CCCCC1 476971 GKHGIXPQQUIEOQ-UHFFFAOYSA-N 319.405 4.403 0 50 DIAA Cc1ccc(OCCCN2C[C@@H](C)O[C@H](C)C2)c(C(C)(C)C)c1 20166818 COAPJICCURBBLA-IAGOWNOFSA-N 319.489 4.171 0 50 DIAA Cc1ccc(-c2cc(C(F)(F)F)c3cnn(C)c3n2)cc1C 20615616 JDWGDYIRMWMRGL-UHFFFAOYSA-N 305.303 4.271 0 50 DIAA COc1ccc(CN2CCCC2)cc1Oc1nccc2occc12 67673816 CKIMTNQLDXIQRA-UHFFFAOYSA-N 324.380 4.225 0 50 DIAA Cc1noc(C)c1[C@H]1CCCN1Cc1coc(-c2ccccc2)n1 97546617 SHQCSDUVEGKARZ-QGZVFWFLSA-N 323.396 4.284 0 50 DIAA O=C1CC2(c3ccccc3)[C@@]3(c4ccccc4)C1[C@]23c1ccccc1 100805898 UZIMRYCZCODEOD-SNDHGLFQSA-N 322.407 4.417 0 50 DIAA O[C@@H]1CCC[C@@]12CCCN(Cc1ccc(Cl)c(Cl)c1)C2 1704297038 DHLNZFMTQNSECH-CVEARBPZSA-N 314.256 4.120 0 50 DIAA CC[C@@]12C[C@@H]1CN(Cc1cnc(-c3ccccc3OC)s1)C2 1772808804 BRTTWFDMWZFPMP-ACJLOTCBSA-N 314.454 4.051 0 50 DIAA COC(=O)c1cc(Sc2cccc(F)c2)nc2ccccc12 1875354689 LLQXOYGPRLSBIE-UHFFFAOYSA-N 313.353 4.312 0 50 DIAA Cc1cccc(NCc2cccc(OCCn3ccnc3)c2)c1C 2325720899 RFMJZGYBJZARKX-UHFFFAOYSA-N 321.424 4.191 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)OCc1ccc2c(c1)OCO2 397345 GRSYRYVGAMXIGB-UHFFFAOYSA-N 319.744 4.126 0 50 DIAA CC(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 619519 VNXAIKHJKGJGFV-UHFFFAOYSA-N 306.365 4.105 0 50 DIAA O=C(C1CCCCCC1)N1CCC[C@@H](Nc2ccc(F)cc2)C1 12054737 JINIXQFRNVTXPG-GOSISDBHSA-N 318.436 4.199 0 50 DIAA CCc1nc(C)c(-c2nccn2[C@@H](C)Cc2ccsc2)[nH]1 71388786 GXMAFZJXXLMBCR-NSHDSACASA-N 300.431 4.009 0 50 DIAA C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1Br 77024143 RMNWPYMNQJCFTE-SECBINFHSA-N 300.196 4.035 0 50 DIAA Clc1ccnc2cc(-c3ccc(C4OCCO4)cn3)sc12 113139920 HPWFIIKLELXXPD-UHFFFAOYSA-N 318.785 4.057 0 50 DIAA O=c1c2ccoc2ccn1CCCOc1cccc2ccccc12 170621000 ASNUYRVFBQSSRI-UHFFFAOYSA-N 319.360 4.217 0 50 DIAA C[C@@H](CCNc1cccc(C[S@@](C)=O)c1)c1ccccc1 194158290 KSZOQZODLVGVSG-YCRPNKLZSA-N 301.455 4.171 0 50 DIAA Cc1nc(CN(C)Cc2ccc([C@@H]3CCCCO3)s2)cs1 215650175 KEOLKWQEUAOEIK-HNNXBMFYSA-N 322.499 4.387 0 50 DIAA Cc1ccc(OCCN2CCCC[C@H]2c2ccccn2)c(C)c1 244719171 LYDXOJADMMSJED-IBGZPJMESA-N 310.441 4.304 0 50 DIAA C[C@H](N[C@@H]1[C@H]2CCO[C@H]2C1(C)C)c1ccc(C(F)(F)F)cc1 247011973 UCEBJRYNJBAOGW-CJYSPXJISA-N 313.363 4.170 0 50 DIAA C[C@@]1(CO)[C@@H]2[C@H]3CC[C@H]4[C@@H]3[C@@H]3[C@@H]2[C@H]2[C@H]1[C@H]1CC[C@]5(C)[C@H]1[C@@H]2[C@]3(C)[C@H]45 257359319 ZOJXASUZKZYQPH-VXEOSPDHSA-N 324.508 4.061 0 50 DIAA Cc1cccc(C2(NC(=O)c3ocnc3C3CC3)CCCC2)c1 289310980 AMMQKMQZKUQVSR-UHFFFAOYSA-N 310.397 4.060 0 50 DIAA COc1ccnc(CN2CCCC[C@H]2CCc2cccs2)c1 1529172003 CHVCTPLRSKEEOM-INIZCTEOSA-N 316.470 4.139 0 50 DIAA CC[C@@]12C[C@H]1CN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C2 1772804464 AMJIPPIKJDJDJB-YOEHRIQHSA-N 303.833 4.020 0 50 DIAA CC(C)n1cc([C@@H]2C[C@H]2c2nc([C@H]3CCC(F)(F)C3)no2)cn1 2325779936 RSANJEQUMOBFIZ-WCFLWFBJSA-N 322.359 4.021 0 50 DIAA CN1CCCc2ccc(NCc3cncc4ccccc34)cc2C1 2325799067 RKWMKUALNWFWDN-UHFFFAOYSA-N 317.436 4.225 0 50 DIAA COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1 170977 HDVBKUAELRXEJJ-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA Clc1ccccc1N1CCN(CCCc2ccccc2)CC1 214426 WGGWRKFUAXNQEF-UHFFFAOYSA-N 314.860 4.095 0 50 DIAA Cc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1C 454772 JHJCKMROXRCBNV-UHFFFAOYSA-N 324.405 4.176 0 50 DIAA CCCOc1ccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)cc1 1778127 UUCCZHQACLRQTB-FMIVXFBMSA-N 323.392 4.330 0 50 DIAA Cc1nccn1-c1cc(C(C)C)nc2c(-c3ccccc3)cnn12 5207886 CTPBOGYGPWEBMQ-UHFFFAOYSA-N 317.396 4.014 0 50 DIAA Cc1ccc(CN2CCC[C@@H](C(=O)c3sccc3C)C2)o1 11844636 CCGHXJYGRJEMJW-CQSZACIVSA-N 303.427 4.053 0 50 DIAA c1ccc2c(-c3ccnc4nc(-c5ccncc5)nn34)cccc2c1 71376515 BVJGQVXQGMGIIR-UHFFFAOYSA-N 323.359 4.007 0 50 DIAA Cc1nn(C(C)(C)C)cc1[C@H](C)Nc1ncnc2cccc(C)c12 130461509 XUNASJJOLZYGAM-ZDUSSCGKSA-N 323.444 4.371 0 50 DIAA Cc1nc(CNC(C)(C)c2ccccc2Br)oc1C 181521895 VMLBXOGLQYDYBW-UHFFFAOYSA-N 323.234 4.079 0 50 DIAA CC(C)c1ccoc1C(=O)NC[C@@H]1CCC2(CCCCC2)O1 285171724 ZPULUFLEVVMLAK-AWEZNQCLSA-N 305.418 4.015 0 50 DIAA Cc1ncsc1CCN(C)Cc1ccc(-c2ccccn2)cc1 952974507 DAQCTZSGZRXOHH-UHFFFAOYSA-N 323.465 4.188 0 50 DIAA Cc1nnc(-c2ccccc2-c2ccc(F)c(C)c2O)s1 1772703488 LOWXVOJIKFBONV-UHFFFAOYSA-N 300.358 4.334 0 50 DIAA COc1cc(Nc2onc(-c3ccccc3)c2C)cc(OC)c1 2100473451 MAKLALUHISADRO-UHFFFAOYSA-N 310.353 4.411 0 50 DIAA Nc1cc(-c2ccc(Br)cc2)nn1C1CCCCC1 267518 YRQJCJHCCABDSG-UHFFFAOYSA-N 320.234 4.400 0 50 DIAA COc1ccc(NC(=S)Nc2ccc(F)cc2F)c(C)c1 621458 UUDVEZQWVWKFHZ-UHFFFAOYSA-N 308.353 4.091 0 50 DIAA Cc1ccccc1C(=O)NCCSCc1ccc(Cl)cc1 2982830 HTYGIQJVKQLXPG-UHFFFAOYSA-N 319.857 4.312 0 50 DIAA Nc1c(-c2ccccc2Cl)cnn1-c1cccc(Cl)c1 3133833 OYWXTUYYHLYIHO-UHFFFAOYSA-N 304.180 4.428 0 50 DIAA COC(=O)c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 3883842 PJFYIQIKJYWJHM-UHFFFAOYSA-N 315.678 4.207 0 50 DIAA Fc1ccccc1-c1nc(-c2cccc(Br)c2)no1 6697833 NQCLIBZXKPOTBN-UHFFFAOYSA-N 319.133 4.305 0 50 DIAA CC[C@H]1OC[C@@H](COc2ccc(Oc3ccccc3)cc2)O1 6707732 ZDOOQPFIGYHZFV-MSOLQXFVSA-N 300.354 4.009 0 50 DIAA biogenic c1csc(COc2ccc(CNCc3ccncc3)cc2)c1 7365252 JUABFTKIFWNJOO-UHFFFAOYSA-N 310.422 4.012 0 50 DIAA Cc1c([C@@H](C)NCc2ccccc2)cnn1-c1cccc(F)c1 15072613 FFJXXMRKEVMWQK-CQSZACIVSA-N 309.388 4.171 0 50 DIAA Fc1cccc(F)c1CC[C@H]1CCCN(Cc2cscn2)C1 72138841 JPUYPWBNDPDDLF-CYBMUJFWSA-N 322.424 4.266 0 50 DIAA c1ccc(-c2cc(CN3CCCCC[C@H]3c3ccco3)on2)nc1 77471544 VPLBEPBHLLAHES-SFHVURJKSA-N 323.396 4.447 0 50 DIAA COC(=O)c1cc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1 97756996 OOMZSPJRNUPCMO-UHFFFAOYSA-N 310.271 4.168 0 50 DIAA C/C(O)=C/[C@]1(C)Oc2ccccc2[C@H]2CC(c3ccco3)=NN21 102278013 SCJOTLHZVRYEBY-ATWWEQPWSA-N 310.353 4.001 0 50 DIAA CC(C)(C)c1nc(CNc2cccc(CC(F)(F)F)c2)no1 172938491 IOOIWLVFUDHBGX-UHFFFAOYSA-N 313.323 4.084 0 50 DIAA C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1csc(C2CC2)n1 252477657 SEHDJQKHEMKGQD-TUKIKUTGSA-N 312.438 4.001 0 50 DIAA CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]3CC[C@@H]12 257346334 YMRXPTYHXAWRHM-OVRLBIBNSA-N 320.517 4.387 0 50 DIAA C[C@H](N[C@H](C)c1ccc(-c2ccncc2)cc1)c1ccnc(O)c1 340446046 IMVDQGWWZFGUMY-CABCVRRESA-N 319.408 4.261 0 50 DIAA CC(C)[C@@H]1C[C@H](N[C@H](Cc2ccccn2)c2ccccc2)CCO1 408514147 HAWSCTVRCKYSRB-NJYVYQBISA-N 324.468 4.159 0 50 DIAA Cc1ccc2c(CCNCc3cccc(O)c3Cl)c[nH]c2c1 645151656 QPSFHXYOCJYGEK-UHFFFAOYSA-N 314.816 4.168 0 50 DIAA CN(CC[C@@H]1CCCCO1)Cc1c(Cl)ccc(O)c1Cl 952977418 QJTJGUSKRROJNC-NSHDSACASA-N 318.244 4.090 0 50 DIAA Cc1ccsc1CN1CCC[C@@H]1c1ccc(CN(C)C)cc1 1506412462 DQKLHVXOPXMSSY-GOSISDBHSA-N 314.498 4.455 0 50 DIAA Fc1cccc(COc2ccc(C(=S)N3CCCC3)cc2)c1 615594 LEWVTZZOYBRJKN-UHFFFAOYSA-N 315.413 4.176 0 50 DIAA COc1ccc(Cl)cc1NCCC(=O)c1ccc(F)cc1 2521079 ILMHTEKJKVAYDO-UHFFFAOYSA-N 307.752 4.173 0 50 DIAA CCCCS(CCCC)=NS(=O)(=O)c1ccc(C)cc1 4974936 LUBMPFREPNHNKD-UHFFFAOYSA-N 315.504 4.086 0 50 DIAA CCCCN(CCCC)C(=O)CSc1nc2ccccc2[nH]1 8625589 JTJCZCWCQLHFRS-UHFFFAOYSA-N 319.474 4.084 0 50 DIAA CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(Cl)cc1Cl 22781689 MFCPDRXLSFEJIH-VNQPRFMTSA-N 314.256 4.291 0 50 DIAA c1ccc2c(OCCCCCCN3CCOCC3)cccc2c1 23115486 GVZYNNYSYBJQBV-UHFFFAOYSA-N 313.441 4.111 0 50 DIAA O=C(O)/C=C\C(=O)N(c1ccccc1)c1ccc2ccccc2c1 30708151 OJZMALAYNXWCSU-SEYXRHQNSA-N 317.344 4.145 0 50 DIAA CCCn1ncnc1[C@H](C)n1cnc(-c2ccccc2)c1C1CC1 65528457 OGDZHLDTEZOXIV-AWEZNQCLSA-N 321.428 4.038 0 50 DIAA Cc1ccc2[nH]c(C(=O)N3CCC[C@H]3c3cc(C)on3)c(C)c2c1 92001472 DBXKRCGPQNGVDQ-KRWDZBQOSA-N 323.396 4.058 0 50 DIAA COc1c(C)c(C)c(Br)c(Br)c1C 98181527 OILLOHHJHKICLD-UHFFFAOYSA-N 308.013 4.145 0 50 DIAA Cc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)cc1 100104987 XTQCCCGKPNLRNZ-QGZVFWFLSA-N 322.799 4.296 0 50 DIAA FC(F)c1nnc(NCc2cccc(Oc3ccccc3)c2)o1 189299926 OFXVPUQAKNEFCY-UHFFFAOYSA-N 317.295 4.412 0 50 DIAA CCc1nsc(NCCSc2c(C)[nH]c3ccccc23)n1 1458720126 VEIROTGEBGPQBF-UHFFFAOYSA-N 318.471 4.094 0 50 DIAA CCn1c(Sc2ncnc3ccccc23)nc2ccccc21 34091 BQRIETMSDGQNCO-UHFFFAOYSA-N 306.394 4.151 0 50 DIAA Cc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccccc1)CCC3 204987 YQJIFJXSHROCFR-UHFFFAOYSA-N 317.314 4.212 0 50 DIAA COc1ccc(-c2nc(-c3ccccc3Cl)no2)cc1OC 296025 JTVXEUVVRXXBNA-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA O=C(COc1ccccc1)Nc1ccc(Nc2ccccc2)cc1 449464 ZAQSLEGIOZSACY-UHFFFAOYSA-N 318.376 4.448 0 50 DIAA CO[C@@]1(C)C[C@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1 2036736 ZGFASEKBKWVCGP-FOIQADDNSA-N 322.360 4.070 0 50 DIAA biogenic,in-man O=C(Nc1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F 2774101 PABFLIKKWKVQRL-UHFFFAOYSA-N 321.632 4.288 0 50 DIAA COc1cc(NC(=O)Nc2ccccc2)c(OC)cc1Cl 4020010 HXDLBRSPCZLNHL-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA Fc1ccc(COc2cccc(CNCc3cccnc3)c2)cc1 4675933 AJTLMMADSZFVTJ-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA CC(=O)c1ccc(OCCCCN2C[C@H](C)C[C@@H](C)C2)cc1 4842313 WQQPEWWJJVZSMD-HZPDHXFCSA-N 303.446 4.026 0 50 DIAA c1cc(CN[C@@H]2COc3ccccc3C2)cc(OC2CCCC2)c1 14978172 KCYRGBFPAMWZRY-SFHVURJKSA-N 323.436 4.101 0 50 DIAA Cc1cccc(-c2nc(-c3ccc(Br)o3)no2)c1 16527168 QZXYKXYHZJNHDK-UHFFFAOYSA-N 305.131 4.068 0 50 DIAA CC1CCC(N2CCN(Cc3cccc(Cl)c3)CC2)CC1 19788363 HJVAUOJBOPUMDE-UHFFFAOYSA-N 306.881 4.036 0 50 DIAA FC1(F)[C@](F)(Cl)[C@](F)(Cl)[C@@](F)(Cl)[C@@]1(F)Cl 63148486 SQOAFOCEKCANLU-LDHWTSMMSA-N 315.855 4.254 0 50 DIAA in-vitro CCOc1cc(Br)ccc1C(=O)Nc1ccccc1 65337444 CQYGRYCEEPWZDT-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA in-vitro Cc1n[nH]c(C)c1[C@H](C)N(C)Cc1ccc(-c2ccccn2)cc1 67589022 LNCGTHGIMSRNET-INIZCTEOSA-N 320.440 4.282 0 50 DIAA CC(C)c1nc(/C=C/c2ccc(Cl)s2)ncc1C(=O)O 172554876 IDTBYIPLLVRTJG-GQCTYLIASA-N 308.790 4.184 0 50 DIAA Cc1noc(C)c1C(=O)c1cc2cc(Br)ccc2o1 186826992 DXPJSLMPDPYQHL-UHFFFAOYSA-N 320.142 4.031 0 50 DIAA Fc1ccc(Cl)c(OCc2csc([C@H]3CCCO3)n2)c1 193543604 LWEYRTZNRDWMLG-GFCCVEGCSA-N 313.781 4.366 0 50 DIAA CC(C)(C)[C@@H]1CCCN(C(=O)c2sccc2OC(F)F)C1 225444385 DGMGYAVFUXKOEU-SNVBAGLBSA-N 317.401 4.248 0 50 DIAA Cc1cc(CN[C@H](c2ccccc2)C(C)(C)CO)ccc1Cl 225636463 JTUVNEDFJOWXJT-GOSISDBHSA-N 317.860 4.498 0 50 DIAA CC(=O)c1cc(Br)c(C(F)(F)F)cc1Cl 263624485 QXXBUAYMIVTJJE-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CC[C@@H](NC(=O)N(C)Cc1ccoc1)c1ccc(C)c(C)c1 584892140 DUTUHEPSNASXFY-QGZVFWFLSA-N 300.402 4.189 0 50 DIAA C[C@@H]1CCC(=O)N1c1cccc(NC(=O)CC2CCCCC2)c1 828065414 OJJPDEXIWYBHLM-CQSZACIVSA-N 314.429 4.111 0 50 DIAA Cc1cccc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)c1 1857692880 YOSGLBJALVGURC-RBUKOAKNSA-N 309.457 4.123 0 50 DIAA Cc1ccc(OCCn2c(C)c(C=O)c3ccccc32)c(C)c1 1857783263 OLFRRSNUXJVRHG-UHFFFAOYSA-N 307.393 4.458 0 50 DIAA c1cc(-c2nc3ccccc3[nH]2)nc(-c2nc3ccccc3[nH]2)c1 174021 JBKICBDXAZNSKA-UHFFFAOYSA-N 311.348 4.168 0 50 DIAA in-vitro O=C(/C=C/c1ccc(-c2ccccc2)cc1)NCc1ccco1 309057 LDHGXSLOVABMIU-JLHYYAGUSA-N 303.361 4.276 0 50 DIAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1C 309470 ZFPAIQFWRTUCMO-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA Cc1cc(NCCC(C)C)n2nc(C)c(-c3ccccc3)c2n1 2404819 VLLPFACDDINSOD-UHFFFAOYSA-N 308.429 4.471 0 50 DIAA Cc1cc(N2CCCCC2)n2nc(C)c(-c3ccccc3)c2n1 2429971 OBSGQVDNNQIQDX-UHFFFAOYSA-N 306.413 4.003 0 50 DIAA CCCc1cc2c(s1)N[C@H](c1ccc(Cl)cc1)NC2=O 2785202 ZUWAPRBXYAQKIL-CYBMUJFWSA-N 306.818 4.208 0 50 DIAA CN(C(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 3100467 BNNAWXIDIYWMHB-UHFFFAOYSA-N 310.180 4.035 0 50 DIAA CC(C)CC(=O)Nc1ccc(Oc2ccsc2C(=O)O)cc1 8887769 QZLJKYVFIPSBCB-UHFFFAOYSA-N 319.382 4.223 0 50 DIAA CC[C@@H]1CCc2sc(C(=O)Nc3nc(C)cs3)cc2C1 10554453 PRKJMECHFQEJRF-SNVBAGLBSA-N 306.456 4.280 0 50 DIAA Cc1ccc(NC(=O)c2sc(-c3cccnc3)nc2C)cc1 16624429 HJERQKMKKYHBIH-UHFFFAOYSA-N 309.394 4.074 0 50 DIAA Cc1[nH]c2ccc(C(=O)N3CCC[C@H]3c3ccco3)cc2c1C 96152205 OXQADGDUFDRSQE-KRWDZBQOSA-N 308.381 4.355 0 50 DIAA C[C@H](CNC1CCN([C@H](C)c2ccncc2)CC1)c1ccccc1 194525298 GQRGWLSLRWXXHQ-QZTJIDSGSA-N 323.484 4.000 0 50 DIAA O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1cc(C2CC2)nc2ccc(F)cc12 361717009 MNXOKNPRFFRSJN-FNFWKMNBSA-N 324.399 4.170 0 50 DIAA O=C1CSC2(CCCCC2)N1c1cccc(C(F)(F)F)c1 210945 OPBJTVSQSSJPIH-UHFFFAOYSA-N 315.360 4.446 0 50 DIAA Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 282371 VVPQBUDAEUZLLF-UHFFFAOYSA-N 306.818 4.115 0 50 DIAA O=C(Cc1cccc2ccccc12)Nc1cccc2nsnc12 617932 YVRHTRNJMKSGPF-UHFFFAOYSA-N 319.389 4.026 0 50 DIAA COc1ccc(Cl)cc1-c1noc(-c2ccccc2C)n1 6701942 ABIVQJCCCHDQNR-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA COc1ccc(CN(C)C(=O)Nc2cccc(Cl)c2)cc1 18176593 PQRIHJZHODLWCQ-UHFFFAOYSA-N 304.777 4.013 0 50 DIAA COc1ccc(CCNCc2cccc(C(F)(F)F)c2)cc1 19643029 RIXKYYVFDVLKRQ-UHFFFAOYSA-N 309.331 4.046 0 50 DIAA O=C(O)c1ccc2nc(-c3ccc(Cl)cc3Cl)[nH]c2c1 33559683 JBYNKSDLTXKRAQ-UHFFFAOYSA-N 307.136 4.235 0 50 DIAA COc1ccc(COc2ccc(Br)cc2)cc1F 36922716 QKJXGGYRFNVJQI-UHFFFAOYSA-N 311.150 4.176 0 50 DIAA Cc1ccc(-c2ncc(CN3CCC[C@H]3c3ccc[nH]3)s2)o1 127413594 QAGJYUYHWALPKD-HNNXBMFYSA-N 313.426 4.377 0 50 DIAA C[C@@H](CNc1ccccc1N1CCC(CO)CC1)c1ccccc1 194579859 RWPSSXVTZQEBOG-KRWDZBQOSA-N 324.468 4.111 0 50 DIAA CCN(Cc1ccc2[nH]ccc2c1)Cc1cnn(CC(C)C)c1 252508091 XCKPVBZETCRKDY-UHFFFAOYSA-N 310.445 4.043 0 50 DIAA CC(C)c1nc2ccc(NC(=O)c3cccc4[nH]ccc34)cc2[nH]1 253400486 DYEDQMPOOHWDOC-UHFFFAOYSA-N 318.380 4.420 0 50 DIAA Cc1csc(C2(NC(=O)Nc3cscc3C)CCCC2)n1 269610244 OINAKKATEJFESW-UHFFFAOYSA-N 321.471 4.412 0 50 DIAA CCc1nc([C@@H](C)NCc2c(Cl)cncc2Cl)cs1 878417865 GXUXFKJHXHIDSQ-MRVPVSSYSA-N 316.257 4.258 0 50 DIAA COc1ccc(NC(=O)c2oc3ccccc3c2C)cc1OC 267357 ZEHJNOHTEGBOAC-UHFFFAOYSA-N 311.337 4.011 0 50 DIAA COc1cccc(C=O)c1OCc1ccc(Cl)cc1Cl 304663 UJBMWHMDSUISPV-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA CCOc1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)cc1 715525 SJMKSLAGLVDNHZ-BJMVGYQFSA-N 303.308 4.015 0 50 DIAA COc1ccc(-c2nc(N)sc2-c2ccc(OC)cc2)cc1 1394896 VUQJYRXMLSGBKQ-UHFFFAOYSA-N 312.394 4.077 0 50 DIAA in-vitro O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCC2)cc1 14398838 CCHRPZPIVNXVDC-UHFFFAOYSA-N 316.351 4.207 0 50 DIAA C[C@@H](CCCC(C)(C)O)n1ccnc1-c1ccc(O)c(Cl)c1 67973731 VGHDUETXYUWLAH-LBPRGKRZSA-N 322.836 4.411 0 50 DIAA Cc1nc(CN[C@H](c2c(F)cccc2F)C(F)(F)F)cs1 183447632 DTUMZHHXCNNPLI-GFCCVEGCSA-N 322.302 4.123 0 50 DIAA O=C(NCc1cccc(O)c1)c1sc2ccccc2c1Cl 194458463 RIIRUDJUXUOQHO-UHFFFAOYSA-N 317.797 4.190 0 50 DIAA Cc1cc(OC[C@H](O)CN2[C@H](C)CCC[C@H]2C)ccc1C(C)C 239274591 AKQJFRFSGLFOOG-KZNAEPCWSA-N 319.489 4.121 0 50 DIAA FC(F)c1cc(CN[C@H]2CCCc3c2[nH]c2ccccc32)no1 1775986637 FNGSMABPEALDAI-AWEZNQCLSA-N 317.339 4.261 0 50 DIAA Cc1ccc2ncccc2c1-c1nccn1CC[C@H]1CCCOC1 1857704818 HBGPTSOORNJXAD-MRXNPFEDSA-N 321.424 4.223 0 50 DIAA COc1ccc(C)cc1NCc1ccc(Br)cc1 351961 GQGZWEXWIKHANW-UHFFFAOYSA-N 306.203 4.378 0 50 DIAA O=C(Nc1ccccc1)[C@]1(c2ccccc2)CC1(Cl)Cl 2900773 JGEIVEXBGOHXBU-OAHLLOKOSA-N 306.192 4.141 0 50 DIAA CCCCOCCCNC(=O)c1ccc(-c2ccccc2)cc1 2990932 NDBNMOKLUTYQCD-UHFFFAOYSA-N 311.425 4.290 0 50 DIAA O=Cc1ccc(OCCCCOc2cccc3cccnc23)cc1 4869016 JEUBYWZHSCEFBO-UHFFFAOYSA-N 321.376 4.285 0 50 DIAA CCC(=O)c1ccc(OCCOc2cccc3cccnc23)cc1 4869098 CKXMOLJJSYURNY-UHFFFAOYSA-N 321.376 4.285 0 50 DIAA O=C(CCCSc1ccc(Cl)cc1)Nc1cccnc1 15436145 GICLLULQFLOUDW-UHFFFAOYSA-N 306.818 4.246 0 50 DIAA C[C@H](NCc1ccc(Cl)cc1Cl)[C@@H](O)c1ccccc1 19872194 JHYSENDMFUMZPU-MEDUHNTESA-N 310.224 4.205 0 50 DIAA c1ccc([C@@H](CCNC2CCSCC2)c2ccco2)cc1 65372041 XPEKOMLODONQJS-QGZVFWFLSA-N 301.455 4.287 0 50 DIAA CCOc1cc(NC2CCCCC2)c(N)cc1Br 95494816 ISFODVZUIFXEFA-UHFFFAOYSA-N 313.239 4.175 0 50 DIAA C[C@@H](c1ccccn1)N(C)Cc1cc(C(F)(F)F)ccc1F 183678910 MYQURPIWVQRMSV-NSHDSACASA-N 312.310 4.433 0 50 DIAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O 257355515 AZQAIRJYCUWZPD-OBKDMQGPSA-N 300.442 4.302 0 50 DIAA Cc1ccc([C@@H]2C[C@H]2C(=O)N(C)[C@H]2CCc3ccccc32)s1 1875252491 HBMRGMMWGZBNAT-ZACQAIPSSA-N 311.450 4.306 0 50 DIAA O=C(Nc1ccc(Cl)nc1)[C@H]1C[C@H]1c1ccccc1Cl 1875255502 HRJUKQIMASAAPA-RYUDHWBXSA-N 307.180 4.131 0 50 DIAA Cc1ccc(NC(=O)c2ccccc2Br)cc1C 101506 IDLSRDSIECGYON-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA in-vitro CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 137021 NFBRPJZILIFAKN-UHFFFAOYSA-N 311.381 4.008 0 50 DIAA Cc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1 1075209 NCVXRUZMDQBNFT-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA CC(C)c1ccc(OCC(=O)NC2CCCCCCC2)cc1 2990603 NDWJQJHAROZGER-UHFFFAOYSA-N 303.446 4.418 0 50 DIAA COc1ccccc1NC(=O)Nc1ccccc1Br 3159284 RKPHYCPTGBOPTQ-UHFFFAOYSA-N 321.174 4.102 0 50 DIAA COc1ccc(C(C)=O)cc1CSc1nc2ccccc2[nH]1 3571607 WFSYHOKUZGYZNO-UHFFFAOYSA-N 312.394 4.066 0 50 DIAA O=C(CCc1ccccc1Br)Nc1ccc(F)cc1 4542938 PKCDNQYCSNJLHW-UHFFFAOYSA-N 322.177 4.160 0 50 DIAA Fc1cc(Br)c(Cl)c(Br)c1F 65356399 PLCXRTNHKJPKMU-UHFFFAOYSA-N 306.331 4.143 0 50 DIAA C[C@@]12CC[C@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@]3(CC1=O)C2 77301520 KFVUFODCZDRVSS-GTWBZJPCSA-N 318.457 4.443 0 50 DIAA Cc1ccc2[nH]c(C(=O)N3CCC[C@H]3c3ccco3)c(C)c2c1 91391190 QZZHWWYOKQPUAV-INIZCTEOSA-N 308.381 4.355 0 50 DIAA Cc1coc(-c2cc(NC(=O)CCc3ccc(C)o3)ccc2C)n1 120743749 OQZBJZRVDHHXBU-UHFFFAOYSA-N 324.380 4.431 0 50 DIAA CC[C@H](C)COC(=O)c1ccccc1C(=O)OC[C@H](C)CC 145491359 MZLKGKRQKLIVBS-OKILXGFUSA-N 306.402 4.092 0 50 DIAA Cc1cc(C(=O)NCCc2nc(C3CCCCC3)cs2)co1 186826493 RRSSZCDFMVEJOE-UHFFFAOYSA-N 318.442 4.065 0 50 DIAA Cc1onc(-c2ccc(Oc3ccc(F)cc3)cc2)c1C(=O)O 328578977 DAJZEHUIXARHNW-UHFFFAOYSA-N 313.284 4.280 0 50 DIAA in-vitro Fc1c(O[C@@H]2C[C@H]3[C@@H](C2)C3(F)F)cccc1-c1cccnc1 2325783666 RGARTIGLGWWOHP-UBSAEIQESA-N 305.299 4.310 0 50 DIAA CCC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 172537 BXMRSNOKOAGQHC-UHFFFAOYSA-N 300.745 4.497 0 50 DIAA O=C(/C=C/c1ccco1)NC(c1ccccc1)c1ccccc1 450786 MOJYVDKKUQGBTN-BUHFOSPRSA-N 303.361 4.199 0 50 DIAA CC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2F)c1 611861 KZBVNTFEPXUPIN-UHFFFAOYSA-N 306.724 4.326 0 50 DIAA CCCCNCCCOc1ccc(OCc2ccccc2)cc1 3001743 WAKVOJWTLVIREH-UHFFFAOYSA-N 313.441 4.424 0 50 DIAA O=C(O)c1cc(Cl)ccc1OCc1c(F)cccc1Cl 11994241 VZBNADBTEOAFMC-UHFFFAOYSA-N 315.127 4.410 0 50 DIAA CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1O 15115129 HJGURBGBPIKRER-UHFFFAOYSA-N 322.360 4.380 0 50 DIAA biogenic,in-vitro c1ccc(-c2cccc(N3CCC(NC4CCC4)CC3)c2)cc1 23232131 XDDAXACFVJPXOX-UHFFFAOYSA-N 306.453 4.465 0 50 DIAA C[C@@H](CNC(=O)OC(C)(C)C)c1ccc(Br)cc1 34045841 DWVQIDLQGUKRLS-JTQLQIEISA-N 314.223 4.077 0 50 DIAA CC[C@@H](c1nc2ccc(C)cc2[nH]1)n1ccnc1-c1ccoc1 71755192 DYQZFTDHNDPWES-INIZCTEOSA-N 306.369 4.327 0 50 DIAA CC[C@@H](c1cccnc1)N(C)C(=O)c1scc2c1CCCC2 952971486 KCFQKXNCWZQLPM-INIZCTEOSA-N 314.454 4.245 0 50 DIAA Cc1ccc(O[C@H](C)C(=O)O)c(-c2cccc(C(F)F)c2)c1 2325874403 LKVFUKPMZOGATC-LLVKDONJSA-N 306.308 4.452 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1C 43165 KNGFHUYHOUKEEE-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA COc1cc(OC)cc(C(=O)Nc2c(C)cccc2C(C)C)c1 98125 CXHZCVQMZLNUIJ-UHFFFAOYSA-N 313.397 4.388 0 50 DIAA CC[C@H](C)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 102536 WWOFYZRLHVKJCR-ZDUSSCGKSA-N 319.426 4.010 0 50 DIAA Cc1cc(C)c(NC(=O)COc2cccc3cccnc23)c(C)c1 554610 VALLMRBIFLTCGN-UHFFFAOYSA-N 320.392 4.178 0 50 DIAA COc1cc(OC)c(NC(=O)CC2CCCCC2)cc1Cl 858712 LFTIGVVBVTULIV-UHFFFAOYSA-N 311.809 4.266 0 50 DIAA Nc1c2c(nn1-c1ccccc1)-c1ccccc1CC21CCCC1 2490004 GRRWKMQONOTBOB-UHFFFAOYSA-N 315.420 4.489 0 50 DIAA CC1CCN(CCOCCSc2ccc(Cl)cc2)CC1 3001934 YHGWZRQMLHASHX-UHFFFAOYSA-N 313.894 4.181 0 50 DIAA Cc1cc(C)n([C@@H](C)CC(=O)Nc2cc(Cl)ccc2C)n1 8714544 XYRIFEWCMGEDBD-ZDUSSCGKSA-N 305.809 4.052 0 50 DIAA Cc1cc(C(=O)Nc2ncc(Cc3ccccc3)s2)c(C)o1 9910696 CVQPYTLTCUFASR-UHFFFAOYSA-N 312.394 4.196 0 50 DIAA C[C@@H](NC(=O)NC1CCCC1)c1ccc(Cl)cc1Cl 13329987 ZLNWJRHUCKWUAY-SECBINFHSA-N 301.217 4.296 0 50 DIAA CCN(CC)Cc1ccc(OC(C)C)c(CN(CC)CC)c1 22171000 OQZZVTFRJBECDS-UHFFFAOYSA-N 306.494 4.157 0 50 DIAA CC(C)c1ccccc1NC(=O)c1ccc(Cn2ccnc2)cc1 38856758 GZNQWJBWPNHISS-UHFFFAOYSA-N 319.408 4.307 0 50 DIAA Cc1cc2nc(-c3ccc(-c4cncnc4)cc3)[nH]c2cc1C 67473194 OIBCLGNZARRJGB-UHFFFAOYSA-N 300.365 4.304 0 50 DIAA COc1ccc(-c2nc(Cn3ccnc3)c(C)o2)c2ccccc12 67724499 KCTQGBORVPXVPN-UHFFFAOYSA-N 319.364 4.057 0 50 DIAA COc1cccc(Oc2ccc(CN3CCCC3)cc2OC)c1 67803809 AAIIGAAHFSZIPC-UHFFFAOYSA-N 313.397 4.092 0 50 DIAA O=C(O)c1cccc(-c2cc(C(F)(F)F)cc(Cl)n2)c1 91695588 WCPZGSPGVNMFCT-UHFFFAOYSA-N 301.651 4.119 0 50 DIAA Cc1cccc(C)c1NC(=S)OCCN1[C@@H](C)CCC[C@H]1C 96027793 LOZHHARHRPPQGG-IYBDPMFKSA-N 320.502 4.280 0 50 DIAA Clc1ccc(CN2C3=NCCN3c3ccccc32)c(Cl)c1 101277571 VEWLBRSZPOCEPK-UHFFFAOYSA-N 318.207 4.190 0 50 DIAA Cc1cc(Cl)c(Br)cc1OCc1cccnc1 261493705 HPLRAIRWEIHXOU-UHFFFAOYSA-N 312.594 4.385 0 50 DIAA Cc1nn(C)c2c1[C@@H](NCc1ccc3sccc3c1)CCC2 2325773841 LNTHVGYUMVBVGB-HNNXBMFYSA-N 311.454 4.110 0 50 DIAA O=C(NCCc1ccc(F)cc1)c1cc(Cl)ccc1Cl 303176 DHZJRSQMKVNQJM-UHFFFAOYSA-N 312.171 4.105 0 50 DIAA CCc1cc(C(=O)OC)c(NC(=O)c2ccccc2Cl)s1 370983 YLFJBKDCYALZFQ-UHFFFAOYSA-N 323.801 4.003 0 50 DIAA CCc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1 2885616 GXVFFOJQJLQBTF-UHFFFAOYSA-N 312.394 4.121 0 50 DIAA COc1ccccc1-c1cc(C(=O)O)c2cc(Cl)ccc2n1 3757123 DJOFGJZYTDFRFZ-UHFFFAOYSA-N 313.740 4.262 0 50 DIAA CCC(=O)Oc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 4869134 BACFNKGOIWYBRB-UHFFFAOYSA-N 311.381 4.378 0 50 DIAA CCCCc1c(-c2ccc(C)cc2)[nH]c(-c2ccccc2O)[n+]1[O-] 5421389 PPCFLLYWDYSRGG-UHFFFAOYSA-N 322.408 4.339 0 50 DIAA COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl 13558626 VETACGBDFVVKGZ-UHFFFAOYSA-N 310.180 4.453 0 50 DIAA in-vitro O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 18245071 MTXFRKJRYHQEHH-HOTGVXAUSA-N 317.344 4.042 0 50 DIAA Cc1cc(Cn2ccc(-c3cccc(-c4nccs4)c3)n2)no1 20536135 VQDNKWGWZOXZDH-UHFFFAOYSA-N 322.393 4.018 0 50 DIAA COc1cccc(F)c1C(=O)Nc1ccccc1C(F)(F)F 25539689 SVNMYYASGDQTNI-UHFFFAOYSA-N 313.250 4.105 0 50 DIAA Fc1cccc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)c1 39769799 DHMMQFBVMCMNCO-UXHICEINSA-N 316.464 4.055 0 50 DIAA CCN(C(=O)c1ccc(NCc2sccc2C)cc1)C1CC1 65500201 QDLGVPXQURYIRW-UHFFFAOYSA-N 314.454 4.293 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 90614397 YWYQTGBBEZQBGO-PPIROARLSA-N 320.517 4.387 0 50 DIAA O=C(c1cc(-c2ccc(F)cc2Cl)c[nH]1)N1CCCCC1 426414553 IRSZNWACBKQWML-UHFFFAOYSA-N 306.768 4.100 0 50 DIAA FC(F)(F)c1cccc(-c2noc(-c3cc(C4CC4)no3)n2)c1 443055168 DYJCFNTZYWXGKN-UHFFFAOYSA-N 321.258 4.288 0 50 DIAA Cc1n[nH]c(C)c1[C@@H]1CCCN1Cc1cnc(-c2ccccc2)o1 930127572 UWTXQZLLJUUTGF-KRWDZBQOSA-N 322.412 4.019 0 50 DIAA Cc1cc(NC(=O)[C@@]23CCCC[C@@H]2CC(F)(F)C3)cnc1C 1875328804 NFUVHVRRFWRHFL-CZUORRHYSA-N 308.372 4.243 0 50 DIAA O=C(N[C@@H]1C[C@@H]1C1CCCC1)c1ccccc1-c1ccncc1 2325875680 ZMVRFTHDWOSRLG-RTBURBONSA-N 306.409 4.057 0 50 DIAA CC1(C)C(=O)O[C@@H](c2ccc(Cl)cc2)C2(CCCCC2)C1=O 34984 IBBSUPIHLOVNGI-AWEZNQCLSA-N 320.816 4.484 0 50 DIAA CCc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 134785 ZTQRIEJTRZORCJ-UHFFFAOYSA-N 311.406 4.203 0 50 DIAA COc1cc(NC(=O)c2ccc(C)c(C)c2)c(OC)cc1Cl 288367 YHDMLEJONSGHJQ-UHFFFAOYSA-N 319.788 4.226 0 50 DIAA CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 312131 BYMGKXKTAXRJGU-UHFFFAOYSA-N 303.402 4.162 0 50 DIAA Cc1cccc(NCCC(=O)c2ccc(Br)cc2)c1 2885031 UCMBOUDDCUPNGY-UHFFFAOYSA-N 318.214 4.442 0 50 DIAA CC[C@H](C)[C@H](C(=O)OCCCN(CC)CC)c1ccccc1C 3199770 NEKPQBPYJZRPBN-LPHOPBHVSA-N 319.489 4.400 0 50 DIAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCCC1 3359611 XRNDIUPKQVKFHW-UHFFFAOYSA-N 305.381 4.359 0 50 DIAA O=C(c1ccco1)N1Cc2ccccc2O[C@@H](c2ccccc2)C1 14994191 BQGNLJAEWICMSV-LJQANCHMSA-N 319.360 4.056 0 50 DIAA CCn1c([C@@H](C)Oc2ccc(C(C)(C)C)cc2)n[nH]c1=S 15933430 VOPKJQDDXYTLAC-LLVKDONJSA-N 305.447 4.398 0 50 DIAA FC(F)(F)c1ccccc1[C@H]1NCCc2c1[nH]c1ccccc21 19300566 HCJDUKIQGBZKBQ-MRXNPFEDSA-N 316.326 4.422 0 50 DIAA CCc1cc(CCCN[C@@H]2CCC[C@H]2Cc2ccccc2)on1 242178856 XBMNZHBUKZOYRA-FXAWDEMLSA-N 312.457 4.171 0 50 DIAA O=C(NCc1ccc(-c2ccccc2Cl)o1)C1CC=CC1 252508584 XPKKZPGEMBTCPW-UHFFFAOYSA-N 301.773 4.182 0 50 DIAA O=C(Nc1ccc2n[nH]cc2c1)N[C@H]1CC[C@@H](c2ccccc2)C1 1776002231 BGOXCCFXRUVRJJ-ZBFHGGJFSA-N 320.396 4.021 0 50 DIAA CCN(Cc1cccnc1)C(=O)c1c(C)sc2ccccc12 1857731601 LPWCIGUKXRQPDE-UHFFFAOYSA-N 310.422 4.267 0 50 DIAA Cc1ccc(-c2cc(NC(=O)[C@@H]3C[C@@H]3c3cccs3)on2)cc1 1857798373 BLQVHRLPRTWYNY-UONOGXRCSA-N 324.405 4.454 0 50 DIAA CN(c1ncnc2cc(Cl)ccc12)C1CC(c2cccnc2)C1 2325855418 YQUDTMJGVVYCTB-UHFFFAOYSA-N 324.815 4.061 0 50 DIAA COc1ccc(C(C)=O)cc1CSc1nc2ccccc2o1 94230 HQDACEOPSZGKNE-UHFFFAOYSA-N 313.378 4.331 0 50 DIAA Nc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1 2541322 ZMVAVUAHKPGYTF-UHFFFAOYSA-N 308.019 4.069 0 50 DIAA in-vitro COc1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc1 4315627 KZNLFMDVONQYPI-RMKNXTFCSA-N 305.333 4.112 0 50 DIAA biogenic CCOc1ccccc1NC(=O)[C@@H](C)Oc1cc(C)ccc1C 4841861 IDHNTGGTANAPHB-OAHLLOKOSA-N 313.397 4.108 0 50 DIAA CC[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2)C1 6119490 AYTKNGUGMPXJMR-LLVKDONJSA-N 300.427 4.098 0 50 DIAA COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)cc1C 8041066 NCXVMLOFAADLGL-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA CCOc1ccc(NC(=O)NCCCCc2ccccc2)cc1 8679720 CACAQTVIQZLIGC-UHFFFAOYSA-N 312.413 4.230 0 50 DIAA CC(C)c1cc(-c2nnc(S)n2Cc2ccccc2)cs1 13111462 GYKNPKHETNFFHQ-UHFFFAOYSA-N 315.467 4.467 0 50 DIAA C[C@@H](NC(=S)NC1CCCC1)c1ccc(C(C)(C)C)cc1 13774869 SZYIYIDATVLBRR-CYBMUJFWSA-N 304.503 4.452 0 50 DIAA Oc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCC[C@H]32)c1 15018031 YUWRHOPLLNSCDE-JQFCIGGWSA-N 301.773 4.290 0 50 DIAA CC[C@H](O)Cn1ccc(-c2cccc(-c3ccccc3F)c2)n1 20601554 QVNLXLBQDAFRBR-INIZCTEOSA-N 310.372 4.127 0 50 DIAA CC(C)CCC(=O)N1CCCC[C@H]1CCc1ccc(O)cc1 20601860 ZESDDMBUYIQFJB-KRWDZBQOSA-N 303.446 4.142 0 50 DIAA Cc1nncn1-c1ccc(Cl)cc1Cc1ccccc1Cl 71770391 OGFFVWWWMBYZGO-UHFFFAOYSA-N 318.207 4.473 0 50 DIAA Cc1cc([C@@H]2CCCCN2Cc2coc(-c3ccccc3)n2)no1 97785559 CTGGOUPJHRMMBN-SFHVURJKSA-N 323.396 4.365 0 50 DIAA Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1 114922686 HPBXSQRATHCASL-UHFFFAOYSA-N 308.378 4.067 0 50 DIAA Cc1nc(C2CC2)oc1C(=O)N1CCCC[C@@H]2CCCC[C@H]21 252527821 DLICUDJEIGAGDD-DZGCQCFKSA-N 302.418 4.045 0 50 DIAA COc1ccc(C(F)(F)C(F)(F)F)c(Br)c1 725378400 OPSDFTGXUAMFOE-UHFFFAOYSA-N 305.040 4.112 0 50 DIAA O=C(NCCc1noc2ccccc12)c1ccccc1C1CCC1 824683665 ASXNWEAXPLWURF-UHFFFAOYSA-N 320.392 4.068 0 50 DIAA Cc1cc(O[C@H](C)[C@H]2Nc3ccc(F)cc3N2)ccc1Cl 1772765515 JTVQSOGMZFWHJD-HWPZZCPQSA-N 306.768 4.419 0 50 DIAA C[C@H](C(=O)NCc1ccccc1-c1cccnc1)c1ccccc1 2325823096 FHIYXBJNFQZJHX-INIZCTEOSA-N 316.404 4.169 0 50 DIAA Cc1ccccc1OC(=O)COc1ccc(Cl)cc1Cl 38469 ZCMHOGZDHOCCSA-UHFFFAOYSA-N 311.164 4.286 0 50 DIAA COc1c(Cl)cc(-c2nc3cc(N)ccc3o2)cc1Cl 123125 IBJFJARRFBXCTA-UHFFFAOYSA-N 309.152 4.392 0 50 DIAA CC(C)CC(=O)Nc1ccc(NC(=O)CC(C)C)c(Cl)c1 383629 AFSKDEGLNZHLMG-UHFFFAOYSA-N 310.825 4.309 0 50 DIAA COc1cc(Cl)ccc1C(=O)N(c1ccccc1)C(C)C 2532633 AICBKVPRNNHYPV-UHFFFAOYSA-N 303.789 4.404 0 50 DIAA O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccccc1F 2874541 KRYFSUGWOSGIKF-UHFFFAOYSA-N 318.779 4.332 0 50 DIAA CC(=O)c1ccc(OCCCOc2cccc3cccnc23)cc1 4868533 NMLSVTUCTNWDJI-UHFFFAOYSA-N 321.376 4.285 0 50 DIAA Cc1ccc(-c2cnn3c(Nc4ccncc4)cc(C)nc23)cc1 5324664 JBFQDWNSDGDOMO-UHFFFAOYSA-N 315.380 4.152 0 50 DIAA Cc1nc2c(Cl)cccc2c(O)c1CN1CCC(C)CC1 8691924 MAONZKQBHTYMEA-UHFFFAOYSA-N 304.821 4.134 0 50 DIAA CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1 9230408 MUMKNPQKRHYCEV-UHFFFAOYSA-N 316.788 4.187 0 50 DIAA CC(C)c1noc([C@H](C)N[C@@H](C)Cc2ccc(Cl)cc2)n1 20515130 UXVQOURBLIWGRB-RYUDHWBXSA-N 307.825 4.128 0 50 DIAA CC(C)c1noc([C@@H](C)N[C@@H](C)Cc2ccc(Cl)cc2)n1 20515138 UXVQOURBLIWGRB-NWDGAFQWSA-N 307.825 4.128 0 50 DIAA O=C(c1ccsc1)N1N=C(c2ccco2)C[C@@H]1c1ccccc1 170615306 JHFWQBATDXMNMF-MRXNPFEDSA-N 322.389 4.333 0 50 DIAA CC[C@H]1CCCN(C(=O)Nc2ccc3sncc3c2)CC1 194251901 CABYABHNNHSTNE-LBPRGKRZSA-N 303.431 4.340 0 50 DIAA C[C@H]1C[C@]2(C)C[C@@H](C)[C@]1(COC(=O)Nc1ccccc1)CO2 239203318 SDCHRXKTPFRXAD-GMZXCYCJSA-N 303.402 4.076 0 50 DIAA biogenic C[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1nc(-c2ccccc2)cs1 241634645 PNZSPJCUAAIPNT-UYHMYPTGSA-N 312.438 4.033 0 50 DIAA Cc1nc2c(C(=O)N(Cc3ccccc3F)C3CC3)cccc2o1 279790077 VFQGDCGZTPQDDI-UHFFFAOYSA-N 324.355 4.080 0 50 DIAA CNc1snc(C)c1C(=O)NC1CCC2(CCCCC2)CC1 622547897 ISSWWLAVJWCHHE-UHFFFAOYSA-N 321.490 4.116 0 50 DIAA CCn1c(C)cc2cc(NC(=O)Cc3ccccc3OC)ccc21 824815302 ZVXATEMWMRQKTJ-UHFFFAOYSA-N 322.408 4.159 0 50 DIAA CCc1nc([C@H](C)N[C@H](CCN(C)C)c2ccccc2)cs1 1875275229 GVMUBBONZUUSOO-GOEBONIOSA-N 317.502 4.049 0 50 DIAA CCN(CC)c1ccc(C(=O)Nc2ccccc2Cl)cc1 60755 DJDXJMUHPDLMJH-UHFFFAOYSA-N 302.805 4.439 0 50 DIAA CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 354412 USOQAZQWLHJUAD-UHFFFAOYSA-N 323.845 4.438 0 50 DIAA Cc1ccc(SCC(=O)N2N=CC[C@@H]2c2ccccc2)cc1 544460 XKOSPQCGTDSZJZ-QGZVFWFLSA-N 310.422 4.047 0 50 DIAA Cc1ccc(-c2nnc(NC(=O)C3CCCCC3)s2)cc1C 618455 RNLLDWPLIXIWDD-UHFFFAOYSA-N 315.442 4.341 0 50 DIAA Cc1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)sc1-c1ccccc1 1053799 NWHQRCUJWFNEGW-ZFWWWQNUSA-N 315.438 4.021 0 50 DIAA CCOc1ccc(NC(=O)CCCOc2ccc(C)cc2)cc1 1773329 MCJTXCFESJKUFY-UHFFFAOYSA-N 313.397 4.191 0 50 DIAA COc1ccccc1OCCCn1c(C)c(C=O)c2ccccc21 2842307 KLYGGICTPJGYNE-UHFFFAOYSA-N 323.392 4.240 0 50 DIAA C[C@]12c3ccccc3CC[C@@]1(C)OC(=O)N2CCc1ccccc1 4686486 KAINGYYOEYQZJU-RTWAWAEBSA-N 321.420 4.302 0 50 DIAA Cc1ccc(CN(Cc2ccncc2)C(=O)[C@H]2CC2(C)C)s1 97346763 KAKUSGZOOUAJTQ-MRXNPFEDSA-N 314.454 4.026 0 50 DIAA Nc1cccc(C(=O)Nc2cccc(Oc3ccccc3)c2)c1 194021007 ZSGPVUGGPFNISU-UHFFFAOYSA-N 304.349 4.313 0 50 DIAA Clc1cccc(-c2noc(-c3coc(C4CCC4)n3)n2)c1 194869506 CTQOPRZATPMVDC-UHFFFAOYSA-N 301.733 4.313 0 50 DIAA Clc1cc(Cl)cc(N[C@H](c2cccnc2)c2ncc[nH]2)c1 195112569 WAGMYYAHFAPHHD-CQSZACIVSA-N 319.195 4.313 0 50 DIAA C[C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1c1nc2ccccc2s1 241316682 LTZMPVNQKXRMSJ-DYEKYZERSA-N 300.427 4.006 0 50 DIAA CSc1cccc(NC(=O)[C@@H](C)N2CC3(CCC3)C[C@H]2C)c1 433256165 JWXOLYQHBHPJBK-ZIAGYGMSSA-N 318.486 4.000 0 50 DIAA CC(C)c1ccccc1-c1nc(-c2cccn3ccnc23)no1 1216777601 DSYOIMAIBJBGGU-UHFFFAOYSA-N 304.353 4.175 0 50 DIAA CCc1cc(Cl)c[nH]c1=NC[C@H]1C[C@H]1c1ccc(F)cc1 2325829941 WTWPYWJWYINONO-CJNGLKHVSA-N 304.796 4.074 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1C 43961 XIBAJOKIRMEYPU-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Cc1nccn1CC(=O)N1c2ccccc2Sc2ccccc21 107690 VYUGDSUSXQZYBT-UHFFFAOYSA-N 321.405 4.021 0 50 DIAA Cc1cccn2cc(-c3ccc(NC(=O)C(C)(C)C)cc3)nc12 319486 HUSVZDTWLCDMSY-UHFFFAOYSA-N 307.397 4.294 0 50 DIAA CCOc1ccc(NC(=O)CSCc2ccccc2C)cc1 443682 KLQLKJRUANTUPO-UHFFFAOYSA-N 315.438 4.266 0 50 DIAA CC(C)c1ccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1 2902195 SJWFLDYGJWLUED-YVLHZVERSA-N 309.340 4.294 0 50 DIAA O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCCCC1 4815921 MXOAHORZDHMNRY-UHFFFAOYSA-N 318.269 4.239 0 50 DIAA COc1ccc(CN(C)Cc2cccc3ccccc23)cc1OC 4985615 QDIQZVMFTAJSOO-UHFFFAOYSA-N 321.420 4.489 0 50 DIAA C[C@H](CCc1ccccc1)NC(=O)c1c(F)cccc1Cl 12383456 WHCNQWUUNVANSU-GFCCVEGCSA-N 305.780 4.230 0 50 DIAA CCCN(Cc1cccnc1)Cc1ccc([C@H]2CCCCO2)o1 55415099 BKPHIHMOJBBTCS-GOSISDBHSA-N 314.429 4.328 0 50 DIAA CC(=O)Oc1ccc([C@@H]2OC[C@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)cc1 101567936 SRZZJSRTPWVXAD-IXGTXXLCSA-N 300.398 4.148 0 50 DIAA c1ccc([C@@H](CC2CCC2)NC2CCC3(CC2)OCCO3)cc1 161831811 QPCLSIABHYGHAB-LJQANCHMSA-N 315.457 4.193 0 50 DIAA COc1ccc(CN(C)Cc2cncn2C2CC2)c2ccccc12 244831513 UFDSUCQSGYDADW-UHFFFAOYSA-N 321.424 4.012 0 50 DIAA O=C(Cc1ccncc1)Nc1ccc(F)cc1-c1ccc(F)cc1 364994459 LPFPIFMZLCVHLN-UHFFFAOYSA-N 324.330 4.208 0 50 DIAA OCc1sc2c(C(F)(F)F)cccc2c1Br 396271539 VCJIWFMLPYSGRF-UHFFFAOYSA-N 311.122 4.175 0 50 DIAA Fc1ccc(-n2nccc2CNc2ccc3scnc3c2)cc1 475196948 LIYMROVVLHZWCL-UHFFFAOYSA-N 324.384 4.233 0 50 DIAA Cc1cc([C@H](C)NCc2cc(OC3CCC3)ccn2)c(C)o1 1775994700 NRLOPYRZFVGIIG-ZDUSSCGKSA-N 300.402 4.074 0 50 DIAA Cc1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1 81190 BCLQCVPQIZVPOA-UHFFFAOYSA-N 322.389 4.328 0 50 DIAA CCc1ccccc1OCC(=O)Nc1ccccc1C(F)(F)F 131315 MLDZXCRTMAIPOQ-UHFFFAOYSA-N 323.314 4.285 0 50 DIAA COc1ccc([C@@H](CC(=O)NC(C)(C)C)c2ccccc2)cc1 308602 YWBVCWCWVOKGDJ-SFHVURJKSA-N 311.425 4.132 0 50 DIAA Nc1nc(Sc2ccccc2)cc(Sc2ccccc2)n1 1398318 JMGDYWDCZMKRHC-UHFFFAOYSA-N 311.435 4.361 0 50 DIAA Cc1ccc(C)c([C@H](C)NC(=O)[C@]2(C)CC2(Cl)Cl)c1 2091138 UNELUNYSIQBTMF-FZMZJTMJSA-N 300.229 4.065 0 50 DIAA CN(C[C@@H](O)c1ccccc1)C1CCC(c2ccccc2)CC1 2498181 JNDHWHCBYVIBNC-DQVLVPHSSA-N 309.453 4.378 0 50 DIAA O=C(NC1CCCCC1)[C@H]1CC1(c1ccccc1)c1ccccc1 5091518 DTPWQWUETHMLPV-HXUWFJFHSA-N 319.448 4.442 0 50 DIAA C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1Br 13746064 FRKJRKPEXLHWHR-JQWIXIFHSA-N 311.223 4.149 0 50 DIAA COc1cc(OC)c(NC(=O)Nc2ccccc2)cc1Cl 18178477 ACEKLCBKUUCUCA-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA Cc1ccccc1N1Cc2ccccc2C2(CCOCC2)C1=N 22589163 GWQRFHHQILYNEU-UHFFFAOYSA-N 306.409 4.041 0 50 DIAA Cc1oc(-c2ccc3ccccc3c2)nc1CN(C)[C@@H]1CCOC1 23153394 JRDYITCUTFHJPX-GOSISDBHSA-N 322.408 4.024 0 50 DIAA CC[C@@H](C)N(Cc1ccncc1)C(=O)c1ccc(Cl)s1 55370273 JRGSDGUTLKESKC-LLVKDONJSA-N 308.834 4.237 0 50 DIAA Clc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1 55543686 RNZXTRZEUUYLNP-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA Cc1ccc(Nc2ccc(NC(=O)c3ccccc3C)cc2)nn1 72436793 SKBAGMIIDNUBCY-UHFFFAOYSA-N 318.380 4.089 0 50 DIAA CCN(Cc1ccccn1)Cc1csc(C2CCCC2)n1 125363157 RPYZYSAGHVTHEN-UHFFFAOYSA-N 301.459 4.218 0 50 DIAA CC(C)(C)[C@@H](NCc1nc(C2CC2)no1)c1ccc(F)cc1F 181620137 RMJYMYOOIKSADK-HNNXBMFYSA-N 321.371 4.102 0 50 DIAA COCCN(C(=O)Nc1cccc(Cl)c1)[C@H]1CCC[C@H]1C 225437993 HXADEOUVCSFKGW-DOMZBBRYSA-N 310.825 4.009 0 50 DIAA Fc1c(F)c(F)c2c(c1F)[C@H]1[C@@H]3[C@@H]4[C@H]2[C@]25CC=CC[C@]12[C@@H]3[C@@H]45 254749534 RMIRWSAILJSANE-IHIQKSOWSA-N 304.286 4.266 0 50 DIAA C[C@@H]1C[C@@H]1NC(=O)c1cc(-c2cccs2)nc2ccccc12 727735732 CIQFCDODTMSOQY-ABAIWWIYSA-N 308.406 4.102 0 50 DIAA CC[C@@H](C)n1nc(C)cc1NC(=O)c1cnoc1-c1ccccc1 1529174257 RQEDQSVYRIHUIA-CYBMUJFWSA-N 324.384 4.070 0 50 DIAA COc1ccc(CCC(=O)Nc2cccc(Cl)c2C)cc1 37083 IAMRFWCOMLDWHL-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA O=C(Nc1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1 60260 GDZHBHHTCMWMJP-UHFFFAOYSA-N 317.344 4.158 0 50 DIAA Cc1ccccc1OCC(=O)Nc1ccc2c3c(cccc13)CC2 1209881 VSXZXKQCMFDVEH-UHFFFAOYSA-N 317.388 4.264 0 50 DIAA OCCCc1nc2ccccc2n1Cc1cccc2ccccc12 1824352 JUKUCZMIXIZRBG-UHFFFAOYSA-N 316.404 4.163 0 50 DIAA COc1ccccc1[C@H]1CC(=O)Nc2ccc3ccccc3c21 2941266 NUBNSMJRDDJKQE-MRXNPFEDSA-N 303.361 4.323 0 50 DIAA C[C@@H](NC(=O)Nc1cc(Cl)ccc1Cl)c1cccnc1 13744311 YSTNUDBESOXSGV-SECBINFHSA-N 310.184 4.271 0 50 DIAA CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1 13947734 BBWLRMNIGVBZHE-NSHDSACASA-N 324.833 4.049 0 50 DIAA C[C@H]1C[C@@H](C)CN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1 17032071 JRWAILAMARFHDK-BETUJISGSA-N 309.837 4.002 0 50 DIAA COc1ccc(F)cc1COc1ccc(Br)cc1 41546424 BMJFDTYQKPDQER-UHFFFAOYSA-N 311.150 4.176 0 50 DIAA CC(C)=CCC[C@@]1(C)CCC(=O)N(CCc2cscn2)C1 91987825 UXZCKQHVGMBFSO-KRWDZBQOSA-N 306.475 4.061 0 50 DIAA Cc1nc(C)c(CN(CCc2ccccc2)c2ccc(O)cc2)o1 685568452 GJDMIEYUJIHPOP-UHFFFAOYSA-N 322.408 4.246 0 50 DIAA CCO[C@@H](C)c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1 1506401977 HSPBJUQDBAAZLE-HNNXBMFYSA-N 307.397 4.091 0 50 DIAA Fc1ccc(C2=CC[C@@H](NCc3ccnc4[nH]ccc34)CC2)cc1 2325728924 BRDWMBOJQCHKGK-GOSISDBHSA-N 321.399 4.428 0 50 DIAA CCN(CC)c1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 27604 XCTKVHNXJIFHEP-OALUTQOASA-N 308.425 4.275 0 50 DIAA CCN(CC)C(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 188805 MHHOOEQCZIIIGO-CYBMUJFWSA-N 304.821 4.110 0 50 DIAA aggregator O=C(Nc1ccc(Br)cc1)c1cccc(Cl)c1 304497 YORBGBHHCAZVFQ-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA CN(C)c1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 306927 RYVRSGQFUOCIQO-UHFFFAOYSA-N 309.196 4.312 0 50 DIAA Cc1c(C)c2ccc(OCc3ccc(F)cc3)c(C)c2oc1=O 408782 BQSRPWOEXLGBBT-UHFFFAOYSA-N 312.340 4.436 0 50 DIAA S=C(NCc1ccccc1Cl)Nc1ccccc1Cl 612857 RERGRKSECJIJMI-UHFFFAOYSA-N 311.237 4.480 0 50 DIAA COc1ccc(NC(=S)Nc2ccccc2OC(F)F)cc1 2735580 XFHQJHUIUCIHKM-UHFFFAOYSA-N 324.352 4.106 0 50 DIAA COc1ccc(Cl)cc1-c1noc(-c2ccccc2OC)n1 6703120 KZYUYOKVIXWYMK-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC1 8076095 ZSZYTMWMBHMDPO-UHFFFAOYSA-N 322.767 4.115 0 50 DIAA O=C(c1ccoc1)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 11815184 PTQNTFZNGIVREW-CQSZACIVSA-N 319.351 4.043 0 50 DIAA C/C=C(\C)CN1CCOc2c(O)cc(-c3cccs3)cc2C1 14976936 NVCHDUXWNQUPIK-QLKAYGNNSA-N 315.438 4.281 0 50 DIAA C[C@@H](C(=O)N(C)Cc1cc(-c2ccccc2)no1)c1ccccc1 72417904 IRQOBWGVDZXPJB-OAHLLOKOSA-N 320.392 4.104 0 50 DIAA O=C(CCc1ccccc1)[C@H]1CCCN(Cc2cccs2)C1 72472951 YXRRZVOYFBTKHT-KRWDZBQOSA-N 313.466 4.162 0 50 DIAA O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2C=C[C@H]1C2 100757501 KAFIRIBTVAQVNC-VJANTYMQSA-N 302.373 4.191 0 50 DIAA CC(C)(C)c1ccccc1NC(=O)N(C[C@@H]1CCOC1)C1CC1 123344084 ROVSSKVPPFMJJB-AWEZNQCLSA-N 316.445 4.017 0 50 DIAA CCn1c([C@@H](C)Nc2cc(C)nc(C3CC3)n2)nc2ccccc21 185728044 UEJUWTNKDXVCPK-CYBMUJFWSA-N 321.428 4.205 0 50 DIAA CC(=O)c1ccc(C(F)(F)F)c(Br)c1Cl 263623916 LURNFECPFNADTR-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CCN(CC)C(=O)c1ccc(-c2cccc([C@@H](C)OC)c2)o1 426401773 MBVXZNRAVUGZEE-CYBMUJFWSA-N 301.386 4.136 0 50 DIAA Cc1ccc([C@H](C)NCc2cccnc2-n2ccnc2C)cc1C 1615056904 NXDDMNMBSSHZRY-INIZCTEOSA-N 320.440 4.043 0 50 DIAA CC(=O)c1cnc(N[C@@H]2CCCC[C@H]2c2ccccc2)nc1C 1704311797 RZKGMHPMNNAUEG-FUHWJXTLSA-N 309.413 4.126 0 50 DIAA Cc1cc(-c2nccn2[C@@H]2CCC[C@H](CO)C2)cc(C)c1F 1857732151 FBMZOHWLAWXXRH-GOEBONIOSA-N 302.393 4.030 0 50 DIAA Cc1cc(Cl)c(-c2ccc([C@@H]3CNC(=O)C3)cc2)cc1F 1857735080 GYPSCNSMRQASNS-ZDUSSCGKSA-N 303.764 4.058 0 50 DIAA CCc1ccc2c3c(c(C)[nH]c13)CCN1C(=O)OC(C)(C)[C@@]21C 36831 HXWKCRCFOIIZCK-LJQANCHMSA-N 312.413 4.041 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)Nc1ccccc1Br 140510 LPLRPXKNYRZSLQ-JXMROGBWSA-N 320.161 4.240 0 50 DIAA COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 246715 MWYQWZRNGUYOMO-UHFFFAOYSA-N 310.275 4.358 0 50 DIAA COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccc(F)cc1 370717 FAEQXFJZXJEQFE-UHFFFAOYSA-N 321.373 4.050 0 50 DIAA O=C(C[C@@H](c1ccc(F)cc1)c1ccco1)Nc1nccs1 509832 MVLMVSXMSNTRNG-ZDUSSCGKSA-N 316.357 4.036 0 50 DIAA COc1cc(CNC(C)(C)C)ccc1OCc1cccs1 806067 IEDSMAHPXUMLJX-UHFFFAOYSA-N 305.443 4.224 0 50 DIAA Cc1ccc(C(=O)N2CCn3cccc3[C@H]2c2ccccc2)cc1 1062716 XMCCNZRAGIPSGZ-HXUWFJFHSA-N 316.404 4.042 0 50 DIAA Cc1ccc(-c2c(-c3nnc(S)n3C)csc2C)cc1 2536766 OLTPEUNOBTWIAN-UHFFFAOYSA-N 301.440 4.116 0 50 DIAA Cc1cc2occ(CC(=O)NCc3ccccc3)c2cc1Cl 4866679 ZVHWZYLMEFNWPG-UHFFFAOYSA-N 313.784 4.254 0 50 DIAA CCc1ccc2nc(C)c(CN(C)Cc3ccccc3)c(O)c2c1 8572504 LFSRMDFHECEMMN-UHFFFAOYSA-N 320.436 4.443 0 50 DIAA O=C(Nc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2 8997166 FQOGZGPRJUOJNB-UHFFFAOYSA-N 312.438 4.451 0 50 DIAA C[C@@H]1CN(CCCCSc2ccc(Cl)cc2)C[C@@H](C)O1 20168467 XTAGUVIWDFNXPH-ZIAGYGMSSA-N 313.894 4.322 0 50 DIAA CCN(C/C=C/c1ccccc1)C(=O)c1ccc(C(C)=O)s1 55575258 ASBDULXMBWVYPK-JXMROGBWSA-N 313.422 4.126 0 50 DIAA Cc1cc2ncn(Cc3nc(-c4ccco4)oc3C)c2cc1C 67816918 QNIUNEZRCOXLRL-UHFFFAOYSA-N 307.353 4.258 0 50 DIAA Cc1cc([C@@H]2CCCN2Cc2ccc3c(c2)CC(C)(C)O3)on1 97631909 FINGYHBEKCRCFT-INIZCTEOSA-N 312.413 4.034 0 50 DIAA Cc1ccc2c(-c3ccccc3)c(N3CCCCC3)c(=O)[nH]c2c1 170619403 FPHZZYNYPIPGGS-UHFFFAOYSA-N 318.420 4.494 0 50 DIAA CC(C)[C@H](Nc1ncc(C(F)(F)F)cc1Cl)c1ncc[nH]1 225814653 OPKABPUQCUVCAG-JTQLQIEISA-N 318.730 4.286 0 50 DIAA CC[C@H]1CN(Cc2ccc(O)cc2)Cc2ccc(Cl)cc2O1 299785030 LSULNUWIYTVQET-KRWDZBQOSA-N 317.816 4.219 0 50 DIAA O=C(O)c1ccc2nc(/C=C/c3scnc3C3CC3)oc2c1 486099463 BYFWTTHWXSLXCU-AATRIKPKSA-N 312.350 4.030 0 50 DIAA CC1(C)C[C@@H](N[C@@H]2CCOC3(CCC3)C2)c2cc(F)ccc2O1 1329658766 HQFCAFHFQUFUSK-GDBMZVCRSA-N 319.420 4.119 0 50 DIAA CCCC/C=C1\C[C@@H]2[C@H](C[C@H](O)[C@@H]2/C=C/[C@@H](O)CCCCC)O1 1775953717 OPALRBFNPHJEST-QRPXIJLFSA-N 322.489 4.344 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1C[C@@H]1c1ccccc1 292498 XHLLVDGHRAJQTN-HUUCEWRRSA-N 305.299 4.448 0 50 DIAA Cc1occc1C(=O)Nc1ccc(OCc2ccccc2)cc1 307663 MPSFAQUHJKNCCE-UHFFFAOYSA-N 307.349 4.419 0 50 DIAA Cc1ccc(NC(=O)COc2ccc3c(c2)CCCC3)c(C)c1 313339 ATRSAZVGYJDLFO-UHFFFAOYSA-N 309.409 4.200 0 50 DIAA c1ccc(Cn2c(NCc3ccncc3)nc3ccccc32)cc1 859936 SGEHOVYVDXLTFP-UHFFFAOYSA-N 314.392 4.092 0 50 DIAA CCCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 1204233 MMUABXYELUYLET-UHFFFAOYSA-N 322.364 4.424 0 50 DIAA COc1ccc(OCCCC(=O)Nc2ccc(C)c(C)c2)cc1 1778178 OOESGNAGKOVSIR-UHFFFAOYSA-N 313.397 4.110 0 50 DIAA CCCCC(=O)Nc1cccc(NC(=O)c2cccc(F)c2)c1 6396936 RLUWTRRDINVZBQ-UHFFFAOYSA-N 314.360 4.207 0 50 DIAA CC(C)(O)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 13109239 ILQLITDRYFHAGM-NSISKUIASA-N 316.441 4.009 0 50 DIAA biogenic,in-vitro Cc1ccnc(C[C@H](C)N(C)C(=O)c2cc3ccccc3s2)c1 55197625 QXRGGRUYALOGMV-AWEZNQCLSA-N 324.449 4.308 0 50 DIAA CC/C=C(\C)c1c(-c2ccccc2)ncn1[C@@H](CC)C(=O)NC 65407662 VYWBAWFHFGLSCL-DKGMDFAASA-N 311.429 4.061 0 50 DIAA C[C@@]1(c2ccccc2)CCCN(C(=O)c2cccn2C2CC2)C1 91872432 STVRAVVSDJTUQD-HXUWFJFHSA-N 308.425 4.017 0 50 DIAA CC(C)c1cccc(CN(CCCO)[C@@H]2CCc3ccccc32)n1 131624497 JGYUXSDTGOTFOC-OAQYLSRUSA-N 324.468 4.077 0 50 DIAA C[C@H](O)C[C@H](CN[C@@H]1CCCNc2ccccc21)c1ccccc1 192956773 ZUHBDXZYTDQOMA-YRISNDGFSA-N 324.468 4.078 0 50 DIAA CC(=O)c1cc(Br)cc(Cl)c1C(F)(F)F 263624087 NGLYFPWTOMIUKZ-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cc1nc(-c2ccc(-c3ccc(O)cc3)cc2)ccc1C(=O)O 2325826343 ZAANFTVFUWJTEM-UHFFFAOYSA-N 305.333 4.128 0 50 DIAA COc1cc(C)cc(-c2ocnc2Cc2ccccc2)c1OC 2356153202 WLCSAGALSPWXRR-UHFFFAOYSA-N 309.365 4.258 0 50 DIAA CC(=O)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12 74276 FLUAHCHNVVWAAR-UHFFFAOYSA-N 313.740 4.276 0 50 DIAA COc1ccc(NC(=S)Nc2cc(C)cc(C)c2)c(OC)c1 304980 IWJQKXAVAOSQCI-UHFFFAOYSA-N 316.426 4.130 0 50 DIAA CCOc1ccccc1NC(=O)Cc1cccc2ccccc12 363877 RHAFDINHMSMJJS-UHFFFAOYSA-N 305.377 4.420 0 50 DIAA O=C(Nc1cccc(Br)c1)[C@H]1C[C@@H]1c1ccccc1 409456 WMBYMNJEMSNTLP-CABCVRRESA-N 316.198 4.191 0 50 DIAA O=C(Nc1ccccc1Br)c1cccc(Cl)c1 514171 XEWXXYNQCXRDTP-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA Cc1ccc(Cc2cnc(NC(=O)c3ccccc3)s2)cc1 2596066 ZUEITHXGTBDBHW-UHFFFAOYSA-N 308.406 4.295 0 50 DIAA Cc1ccc(OCCOc2ccc(Cl)cc2C=O)cc1C 2829616 FXWQTKOPOUSQJU-UHFFFAOYSA-N 304.773 4.227 0 50 DIAA O=C(Nc1nc(-c2ccccc2)cs1)NC1CCCCC1 8972084 WNVNFGAEDRKGMG-UHFFFAOYSA-N 301.415 4.264 0 50 DIAA Cc1ccc(C)c(CN2CCN(c3ccccc3Cl)CC2)c1 55543963 JVSQMQWRUCVURA-UHFFFAOYSA-N 314.860 4.279 0 50 DIAA Cc1cccc(NC(=O)CN[C@H](C)c2ccc(Cl)cc2)c1C 57877229 SVAYMCZZWPVRCY-CQSZACIVSA-N 316.832 4.246 0 50 DIAA O=C(NCC1(c2ccc(F)cc2)CCCC1)Nc1ccccc1 60979042 SLIOMDYFVUJYQR-UHFFFAOYSA-N 312.388 4.459 0 50 DIAA COc1cccc(Cl)c1-c1nccc(CCC(F)(F)F)n1 71763089 MLWHGBSFWXDUBN-UHFFFAOYSA-N 316.710 4.301 0 50 DIAA O=C(O)c1cc(F)cc(-c2ccccc2OC(F)(F)F)c1 74937794 HMPACGRUTXTZNL-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA C[C@H](N[C@H]1CC[C@H](CO)CC1)c1cc(Cl)cc(Cl)c1 121457416 JTOBCHARHVLGHP-ZIBATOQPSA-N 302.245 4.195 0 50 DIAA COc1ccccc1[C@@H](C)NCCc1c[nH]c2cccc(OC)c12 170593086 YNIZJNTWNVSSSE-CQSZACIVSA-N 324.424 4.078 0 50 DIAA COc1cccc([C@H]2CCN2Cc2cc3c(cc2OC)CCC3)c1 216385717 CSRRHXKITRHTGE-HXUWFJFHSA-N 323.436 4.140 0 50 DIAA Cc1ccc([C@H]2CCC[C@@H]2N(C)C(=O)c2cc(C3CC3)on2)cc1 239761307 CJLSHOJEDPDYRJ-AEFFLSMTSA-N 324.424 4.269 0 50 DIAA CSc1nc(-c2ncc(C(F)(F)F)cc2Cl)ncc1F 261494878 PHGQPFZPVCHAEX-UHFFFAOYSA-N 323.702 4.072 0 50 DIAA Cc1ccncc1[C@H](C)NC(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1 653723704 IUSQKKOACKPNAK-VBNZEHGJSA-N 314.816 4.024 0 50 DIAA Cc1nc(C(=O)N(Cc2ccccc2C)C2CCCC2)cs1 825317521 QRBPHXIKOGNDPN-UHFFFAOYSA-N 314.454 4.345 0 50 DIAA Cc1sc2nc(SCC3C[C@@H]4C[C@H]4C3)nc(N)c2c1C 1656215844 XBGZSLDCNNJVOV-GHMZBOCLSA-N 305.472 4.029 0 50 DIAA C[C@@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1cnco1 1875328985 WKYKZOYAGOBVIC-CYBMUJFWSA-N 304.353 4.162 0 50 DIAA Cc1ccc(-c2ccccc2)cc1C(=O)NCC[C@@H]1CC[C@@H](C)O1 1875341741 FUICEGFTQFBUDV-APWZRJJASA-N 323.436 4.349 0 50 DIAA CNCCCCN[C@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 2325840587 HIVXCSHMOAIXTO-BBRMVZONSA-N 315.288 4.219 0 50 DIAA c1ccc(Cc2ncoc2-c2cccn2-c2cccnc2)cc1 2356157009 AEYCBKMRNXVKIA-UHFFFAOYSA-N 301.349 4.118 0 50 DIAA CC(=O)Nc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1 250294 QNJQVODFGOQTNK-UHFFFAOYSA-N 312.398 4.010 0 50 DIAA Cc1ccc(-c2nnc(NC(=O)Nc3ccccc3)s2)cc1C 550159 QIUMZCRHJHERKV-UHFFFAOYSA-N 324.409 4.466 0 50 DIAA Cc1ccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)o1 12576599 PSMKLRGHGIWZSP-HNNXBMFYSA-N 317.816 4.336 0 50 DIAA O=C(O)c1cc(-c2ccc(F)cc2)nn1-c1cccc(Cl)c1 25761733 AQDVVQANSHXYSU-UHFFFAOYSA-N 316.719 4.030 0 50 DIAA Nc1ccc(Oc2ccc(F)cc2F)c(Br)c1 43597550 PXSXEXXLNMKGBT-UHFFFAOYSA-N 300.102 4.102 0 50 DIAA COCCN(Cc1ccc(C)cc1)Cc1ccc2[nH]ccc2c1 71776827 ARJOLGUZESAYQD-UHFFFAOYSA-N 308.425 4.125 0 50 DIAA CC(=O)OCCCC[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21 245380115 RTYPTTJEBODVCN-OKYOBFRVSA-N 306.446 4.404 0 50 DIAA biogenic C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253611256 IBMZAHKIAAJREF-JMQWGRHHSA-N 318.501 4.307 0 50 DIAA C[C@H](CN1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21)c1cccc(Cl)c1 263457163 BADSTPLBNYRNMS-WNOSKKOXSA-N 321.848 4.161 0 50 DIAA CCCSc1ccc(NC(=O)[C@H]2CCCCCN2C)cc1 822995961 AZOHDDAWACRJDJ-MRXNPFEDSA-N 306.475 4.002 0 50 DIAA CC(=O)c1cc(C)c2oc(-c3ccccc3)c(CC(=O)O)c2c1 1848442744 HTWXMCBGVCSKOL-UHFFFAOYSA-N 308.333 4.238 0 50 DIAA C[C@H]1CN(C2CC2)CCN1Cc1cccc(Oc2ccccc2)c1 2356152397 HIVFPWTZJHUPTI-KRWDZBQOSA-N 322.452 4.147 0 50 DIAA C[C@@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(Cl)c2)C1 130347 IURAJASMCSTTBV-SECBINFHSA-N 320.845 4.361 0 50 DIAA CC(C)=CC(=O)Oc1ccc(C(=O)Nc2cc(C)ccc2C)cc1 149006 FPGBWHIFWOBKJJ-UHFFFAOYSA-N 323.392 4.427 0 50 DIAA CCOC(=O)c1cc(CC)sc1NC(=O)C1CCCCC1 149079 RYYIJNRHULLVLI-UHFFFAOYSA-N 309.431 4.006 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)C[C@@H](C)c2ccccc2)cc1 451127 QMVYVVJGQUJQQA-CVEARBPZSA-N 311.425 4.456 0 50 DIAA CCc1ccccc1-n1c(S)nnc1-c1ccccc1Cl 612140 RXDOGLWGFMMEHE-UHFFFAOYSA-N 315.829 4.439 0 50 DIAA CC(C)(C)c1ccc(C2=N/C(=C\c3ccc(F)cc3)C(=O)O2)cc1 4588283 DBQOMKVZOGDJOW-ATVHPVEESA-N 323.367 4.468 0 50 DIAA Cc1cc(C)c2nc(NC(=O)c3sc(C)nc3C)sc2c1 5183504 IVOZNFPDMCJKPU-UHFFFAOYSA-N 317.439 4.239 0 50 DIAA O=CN(c1ccccc1)[C@H](C(=O)c1ccccc1)c1ccccc1 5486292 XNHOZOULGBMZID-FQEVSTJZSA-N 315.372 4.274 0 50 DIAA O=C(c1cc(F)ccc1F)[C@H]1CCCN(Cc2ccsc2)C1 11945382 LWOVNHBELPOXSV-ZDUSSCGKSA-N 321.392 4.121 0 50 DIAA C[C@@H](NCc1ccc(Cl)cc1Cl)[C@H](O)c1ccccc1 19872196 JHYSENDMFUMZPU-BZNIZROVSA-N 310.224 4.205 0 50 DIAA Cc1ccc(C)c(N2CCN(Cc3ccc(Cl)cc3)CC2)c1 55292293 CLUALNYYEWXCEV-UHFFFAOYSA-N 314.860 4.279 0 50 DIAA CC(=O)Nc1ccc(Oc2cccc(CN3CCCC3)c2)cc1 67821666 XRCDZHYVZAQOAA-UHFFFAOYSA-N 310.397 4.033 0 50 DIAA CC(C)n1ncc2c1N=C(O)C[C@H]2c1c(F)cccc1Cl 71279372 NLUOSNBNZCHZPM-SECBINFHSA-N 307.756 4.380 0 50 DIAA CC(C)c1nc(CN2CCCC[C@H]2CCc2ccccn2)co1 97609951 KDIAYMMHMRJENR-SFHVURJKSA-N 313.445 4.180 0 50 DIAA O=c1ccoc(/C=C/c2ccccc2)c1OCc1ccccc1 117131936 GRNZXGRTBJGQGT-VAWYXSNFSA-N 304.345 4.389 0 50 DIAA CC1(C)C[C@@H](NCc2ccccc2OC2CCCC2)CCO1 160434521 UFBRTEUXCXIFHA-INIZCTEOSA-N 303.446 4.055 0 50 DIAA Cc1ccc([C@H]2CCCN2Cc2ccc([S@](C)=O)cc2)s1 170060220 QKTCBUHODUGECC-IERDGZPVSA-N 319.495 4.131 0 50 DIAA C[C@H](Nc1cccc(NC(=O)c2ccoc2)c1)c1nccs1 170068413 IHQJRSOTMROSCF-NSHDSACASA-N 313.382 4.162 0 50 DIAA CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cc(C2CC2)on1 194977166 XSSOOQHOULURTB-SJLPKXTDSA-N 324.424 4.350 0 50 DIAA Cc1nccnc1[C@@H](C)N[C@@H](C)c1oc2ccc(F)cc2c1C 241447027 NQPBLLCMERHWRJ-OLZOCXBDSA-N 313.376 4.391 0 50 DIAA O=C(Nc1ccc(Cl)c(Cl)c1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21 252668825 FRVKRXLGXGXTJL-CITXGKJTSA-N 311.212 4.256 0 50 DIAA Cc1nc(-c2ccc(O)c(OC(F)(F)F)c2)c2ccccc2n1 1772814755 ACKYVSDBGYGHHA-UHFFFAOYSA-N 320.270 4.209 0 50 DIAA Cc1ccc2nc(O)c(-c3nccn3[C@@H](C)C(F)(F)F)cc2c1 1857691556 QAQNSTZDBIUFJQ-JTQLQIEISA-N 321.302 4.236 0 50 DIAA CC(C)Cc1nc(-c2cccc3ncsc23)n(C(C)C)n1 1940193396 PNYNSDHDMHRJCI-UHFFFAOYSA-N 300.431 4.334 0 50 DIAA Cc1ccccc1[C@@H](CC(C)C)NC[C@@H](CO)Cc1ccco1 2325744551 FVLPXQYKBKRCFR-FXAWDEMLSA-N 315.457 4.116 0 50 DIAA COc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1 47040 DHZSXBBWHABMFO-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CC 149461 RDGXPKOWOGPWDY-UHFFFAOYSA-N 321.373 4.079 0 50 DIAA Cc1c(Cl)cccc1NC(=O)CCN(C)Cc1ccccc1 454911 HYBINFIQNVMLGO-UHFFFAOYSA-N 316.832 4.109 0 50 DIAA COc1cc(NC(=O)c2ccc3ccccc3c2)cc(OC)c1 455320 CTPBLCXSGKDCOX-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA CC[C@H](Oc1ccccc1)C(=O)Nc1cccc2c1CCCC2 471845 FHHNRRXRKJQJCU-IBGZPJMESA-N 309.409 4.362 0 50 DIAA CCCOc1cccc(-c2cc(C(=O)O)c3ccccc3n2)c1 2387657 KSVAZDTWDMLZSM-UHFFFAOYSA-N 307.349 4.389 0 50 DIAA CCc1cccc2c(C(=O)O)cc(-c3cccc(OC)c3)nc12 2525988 YBNFZHSPUJMXNC-UHFFFAOYSA-N 307.349 4.171 0 50 DIAA CSc1ccccc1NC(=O)COc1ccccc1Cl 2848313 GEKOGOAIKIJKKF-UHFFFAOYSA-N 307.802 4.079 0 50 DIAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl 4651359 KGXOEHIYVHCAAK-UHFFFAOYSA-N 303.833 4.286 0 50 DIAA COc1ccc([C@H](C)NC(=S)Nc2ccccc2C)cc1 6969116 UTQABEQKGYXSKE-ZDUSSCGKSA-N 300.427 4.051 0 50 DIAA Cc1cccc(-c2nc(CN(C)[C@@H](C)c3ccon3)c(C)o2)c1 12372832 ZLLIBZYBBAPLBY-ZDUSSCGKSA-N 311.385 4.139 0 50 DIAA CC[C@@H](C)N(Cc1sccc1C)C(=O)CC1CCOCC1 55341617 UPOBTCPCOQPFCT-CQSZACIVSA-N 309.475 4.000 0 50 DIAA C[C@@H]1CC(C)(C)N(C(=O)c2cccs2)c2ccc(O)cc21 57531185 JGGGFEKHDVEXIB-LLVKDONJSA-N 301.411 4.386 0 50 DIAA O=C(CCc1c[nH]c2ccccc12)Nc1ccnn1C1CCCC1 60953589 RDMYBDVIGAEINP-UHFFFAOYSA-N 322.412 4.051 0 50 DIAA Clc1ccc([C@H]2CC2(Br)Br)cc1 65337345 DGGDUBFXMIZUKU-MRVPVSSYSA-N 310.416 4.313 0 50 DIAA in-vitro CC(=O)Nc1ccc(-c2ccc([C@H](C)N3CCCCC3)cc2)cn1 65529255 XIBKNGRXFAWGLK-HNNXBMFYSA-N 323.440 4.254 0 50 DIAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc(Cl)nc2)C1 143782012 IUKNOWGAPZKERY-BLLLJJGKSA-N 307.825 4.168 0 50 DIAA O=C(c1ccccc1)n1cc(Cl)c2cc(C(F)(F)F)cnc21 263639695 DTWXXUJKXLYVFW-UHFFFAOYSA-N 324.689 4.397 0 50 DIAA NC(=O)N1CCc2ccc(NCc3ccc(C4CCC4)cc3)cc21 293170851 GMRNJSHKNJLHMX-UHFFFAOYSA-N 321.424 4.007 0 50 DIAA CCCc1c(NCc2nccs2)cnn1-c1ccccc1C 428544562 JFROJNFVMZMAFW-UHFFFAOYSA-N 312.442 4.202 0 50 DIAA C[C@H](NCc1cccc(O)c1Cl)[C@H]1C[C@H]1c1ccccc1 1875253226 NGEUELJYIRCWIU-MAZHCROVSA-N 301.817 4.327 0 50 DIAA COc1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 49754 OSYUAOAVKKIEDK-UHFFFAOYSA-N 317.388 4.466 0 50 DIAA Cc1cccc(NC(=O)c2cccc(Br)c2)c1C 299105 JSFYVFWQZAOEFH-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA Cc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)c(C)c1 380175 OZDVVPJZSZZLBC-UHFFFAOYSA-N 303.427 4.030 0 50 DIAA CC[C@@H](Sc1cccs1)C(=O)N[C@H](C)c1ccccc1 473205 LYJHWIIVGLNLDM-TZMCWYRMSA-N 305.468 4.496 0 50 DIAA CC(=O)c1ccc(OCc2ccc(Br)cc2)cc1 2839084 UNFAYODHYINMBE-UHFFFAOYSA-N 305.171 4.231 0 50 DIAA CC(C(=O)Nc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F 2871305 XHFGPJBDWIPOSY-UHFFFAOYSA-N 319.632 4.409 0 50 DIAA N=c1oc2ccc(Cl)cc2cc1C(=O)NC1CCCCCC1 6926753 BBOAMJJIXAVZBR-UHFFFAOYSA-N 318.804 4.018 0 50 DIAA Cc1cc2n(n1)[C@H](c1c[nH]c3ccccc13)Nc1ccccc1-2 13132431 ASBMTIXDUWPLHG-LJQANCHMSA-N 300.365 4.312 0 50 DIAA OC[C@@H]1CCCN1Cc1cccc(Oc2ccc(Cl)cc2)c1 23281022 KVCMAIMTIPTBRW-INIZCTEOSA-N 317.816 4.089 0 50 DIAA O=C(O)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1F 25761787 URXINSSHTBTKET-UHFFFAOYSA-N 316.719 4.030 0 50 DIAA CCCC[C@H](c1cccnc1)N(C)C(=O)c1cnc(C)c(C)c1 97604161 KWXLLLVQDUXBCM-GOSISDBHSA-N 311.429 4.097 0 50 DIAA Cc1nc(CC(C)C)oc1C(=O)N[C@H]1CCCc2sccc21 252495702 OWWGBHYGMIXENR-ZDUSSCGKSA-N 318.442 4.050 0 50 DIAA Cc1nnc([C@H](C)N[C@@H](C)c2ccc3c(c2)CCCC3)s1 274159180 GIJVQTIUHWMHLZ-RYUDHWBXSA-N 301.459 4.137 0 50 DIAA CN1C=CC(=C/C=C2/C=Nc3ccc(Br)cc32)C=C1 334157473 OMKSALQWENVUHQ-DXNYSGJVSA-N 313.198 4.448 0 50 DIAA CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1F)c1cccnc1 534638609 VHAAXIUSVVXYJO-INIZCTEOSA-N 320.795 4.391 0 50 DIAA CCc1ccc(CN(C)C(=O)c2ccc(C)n2C(F)F)cc1 1506404745 RGLPPSPMAUJEKG-UHFFFAOYSA-N 306.356 4.026 0 50 DIAA CC(=O)N1CCCc2cc(-c3cc(Cl)c(O)cc3C)ccc21 1772709824 MZKAGJGQSHKJBS-UHFFFAOYSA-N 315.800 4.320 0 50 DIAA c1cc(-c2cc3c(s2)C2(CCNCC2)OCC3)c2[nH]ccc2c1 1857725866 QIJJTUNRTPEGSV-UHFFFAOYSA-N 324.449 4.048 0 50 DIAA CCOC(=O)C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 240516 UFFVOQWYVIDLKP-UHFFFAOYSA-N 323.436 4.129 0 50 DIAA C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 609187 RJOGKSLHMKYQDS-LLVKDONJSA-N 307.365 4.225 0 50 DIAA CCOc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1 732269 BRLPRJYJAADVLX-UHFFFAOYSA-N 311.410 4.055 0 50 DIAA CC(C)(C)c1ccc(OCc2nc(-c3cccnc3)no2)cc1 803212 RZMNFYCKMIHLOI-UHFFFAOYSA-N 309.369 4.008 0 50 DIAA CCCC[C@H](CC)C(=O)Nc1nnc(CC2CCCC2)s1 2105512 IXXPZWRDAWWPQF-ZDUSSCGKSA-N 309.479 4.426 0 50 DIAA O=C(CCc1ccccc1)NCc1ccc(Cl)cc1Cl 2842817 GDWAWJYZYCLGJJ-UHFFFAOYSA-N 308.208 4.242 0 50 DIAA Cc1ccc([C@@](O)(c2ccccc2)c2cnc(C(C)C)n2C)cc1 4312683 GWRPWSLJVJYPPV-NRFANRHFSA-N 320.436 4.136 0 50 DIAA CC1CCN(CCOc2ccc(C(=O)c3ccccc3)cc2)CC1 4845291 ZITAWLJILIBKOH-UHFFFAOYSA-N 323.436 4.028 0 50 DIAA COc1ccccc1NC(=O)N[C@@H](C)c1ccc(Cl)s1 13744577 UWAJHPNOCXCSMU-VIFPVBQESA-N 310.806 4.293 0 50 DIAA c1cncc(-c2ncc3c(n2)CCC[C@@H]3NCC2CCCCC2)c1 15066320 IUTVDPFZUUPPIH-SFHVURJKSA-N 322.456 4.086 0 50 DIAA CCCc1ccc(C(=O)N2CC[C@@H]2c2cccc(OC)c2)cc1 20119449 XGTHCPGMPAEXLN-LJQANCHMSA-N 309.409 4.235 0 50 DIAA O=C(Nc1ccc(F)cc1F)N1CCC[C@H]1c1cccc(F)c1 36621160 WICNXSKROGRIRX-INIZCTEOSA-N 320.314 4.473 0 50 DIAA CC(=O)c1ccc(-c2nccn2Cc2ccccc2Cl)cc1 67934302 JNKVITUMTRJVDN-UHFFFAOYSA-N 310.784 4.454 0 50 DIAA CC(C)(C)[Si](C)(C)OCc1csc(Br)n1 201374078 WQLGUHSUNQOJSS-UHFFFAOYSA-N 308.317 4.427 0 50 DIAA CN(CCc1ccccn1)Cc1ccc([C@H]2CCCCO2)s1 215236690 PPUBUBNEFOVJGZ-QGZVFWFLSA-N 316.470 4.059 0 50 DIAA c1cnc2nc(-c3ccc(-c4nc5ncccc5o4)cc3)oc2c1 216730154 RQBMRJJYVDZBBY-UHFFFAOYSA-N 314.304 4.093 0 50 DIAA FC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1 352110 ZGXDDPNRYRYWEP-UHFFFAOYSA-N 309.366 4.311 0 50 DIAA CCOc1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1 376250 VZTAEWASMXXJAR-IZZDOVSWSA-N 301.773 4.391 0 50 DIAA Fc1ccc(-c2cc(-c3ccccc3)nc(-n3cccn3)n2)cc1 448950 ARERXBRGSMZRHG-UHFFFAOYSA-N 316.339 4.135 0 50 DIAA CSc1ccccc1NC(=O)COc1ccc(Cl)cc1 562852 KSBFCHRRUZAEGM-UHFFFAOYSA-N 307.802 4.079 0 50 DIAA CCCSc1nc2ccccc2c(=O)n1-c1cccc(C)c1 2313597 XLWYUOILPFTJDH-UHFFFAOYSA-N 310.422 4.196 0 50 DIAA COc1ccc(Cl)cc1NCCC(=O)c1ccc(C)cc1 2521082 GQGBOYDATFCCAG-UHFFFAOYSA-N 303.789 4.342 0 50 DIAA Cc1ccc2c(c1)N=C(c1ccc(Br)cc1)CO2 5019379 IWFZXOMPWLFPNW-UHFFFAOYSA-N 302.171 4.271 0 50 DIAA CCCc1ccc([C@H](C)OC(=O)c2ccccc2C(=O)O)cc1 5046447 DTCWCNORLHUNLF-ZDUSSCGKSA-N 312.365 4.255 0 50 DIAA CC(C)c1cn[nH]c1[C@H]1CCCN(Cc2cccc(F)c2F)C1 23128745 ZAHSKLVLDOWCHM-AWEZNQCLSA-N 319.399 4.191 0 50 DIAA CC[C@@H](Nc1cc(C)c2ccc(Cl)cc2n1)c1nc(C)no1 65504430 AXXSUQUKNNMRMM-CYBMUJFWSA-N 316.792 4.451 0 50 DIAA O=C(O)c1ccc(/C=C/c2ccc(Br)cc2)cc1 86012762 PKFCBJQYRVJETC-OWOJBTEDSA-N 303.155 4.318 0 50 DIAA CC[C@@](C)(NC(=O)c1ccccc1)c1nc(C2CC2)cs1 177288767 HYTTZCYTPARLJN-QGZVFWFLSA-N 300.427 4.076 0 50 DIAA CC[C@@H](C)c1ccccc1OCC(=O)N(C)Cc1ccsc1 623510512 MWQSOQQHVAHWRL-CQSZACIVSA-N 317.454 4.299 0 50 DIAA CC[C@@H](NC[C@H](O)c1ccc(F)cc1)c1ccc(Cl)cc1 774399315 LMRJGSNXFSMWOG-SJORKVTESA-N 307.796 4.253 0 50 DIAA c1ccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)cc1 1857675505 BCAHVRSJROVIRC-PKOBYXMFSA-N 309.457 4.205 0 50 DIAA CP(C)(=O)c1cccc(C(=O)Nc2ccc3ccccc3c2)c1 1875332212 MEMGJRCPXQJGAG-UHFFFAOYSA-N 323.332 4.340 0 50 DIAA COc1ccc2nc(NC(=O)c3ccc(C)c(C)c3)sc2c1 175133 JDUOWTVWTCBWQB-UHFFFAOYSA-N 312.394 4.174 0 50 DIAA Clc1cc(Cl)c(I)cc1Cl 403336 KKXMBRLCXIPURK-UHFFFAOYSA-N 307.345 4.251 0 50 DIAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1CC 433692 MNIRUSQTAOVRIE-UHFFFAOYSA-N 323.439 4.109 0 50 DIAA CCOc1ccccc1NC(=O)COc1ccc(Cl)c(C)c1 455266 IYQNEYRZCPCKPS-UHFFFAOYSA-N 319.788 4.065 0 50 DIAA O=C(NCCc1cccc(Cl)c1)Nc1cccc(Cl)c1 476577 MDGOPMFUPOTQHB-UHFFFAOYSA-N 309.196 4.358 0 50 DIAA Cc1cccc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)n1 2863259 DMPWZADIKNBNOQ-AWEZNQCLSA-N 312.413 4.094 0 50 DIAA CCSc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1 4095128 UEWAQCDIPUULSX-UHFFFAOYSA-N 316.813 4.490 0 50 DIAA CSc1ccccc1C(=O)[C@@H]1CCCN(C2CCCC2)C1 12201755 XOEIVUUUKKSYEN-CQSZACIVSA-N 303.471 4.246 0 50 DIAA Fc1ccc(-n2ncc3c(C(F)F)cc(C4CC4)nc32)cc1 20602772 NUFOPKYQSULFMR-UHFFFAOYSA-N 303.287 4.375 0 50 DIAA CCC(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 22170873 KXSRXHBHZCVSEN-UHFFFAOYSA-N 308.333 4.084 0 50 DIAA CC(C)Oc1ccc(COc2ccc(C(=O)O)cc2Cl)cc1 43190961 VRUFKQUHBMLDFJ-UHFFFAOYSA-N 320.772 4.404 0 50 DIAA CC[C@@](C)(CCC(C)C)c1ccc(OCCOCCO)cc1 43214995 MXEUZASFOXCTSR-IBGZPJMESA-N 308.462 4.178 0 50 DIAA in-vitro Cc1cc(F)cc(-c2c(-c3ccccc3)ncn2CCCO)c1 65397774 FZDYSLSBXSXNMD-UHFFFAOYSA-N 310.372 4.047 0 50 DIAA O=C1CCCC[C@@]1(NCCCOc1ccccc1)c1ccccc1 96027264 DIMCBBSBDXBNEX-OAQYLSRUSA-N 323.436 4.084 0 50 DIAA Cc1ccc(CN(C(=O)c2csc(C)n2)C2CCCC2)s1 96154151 USESJRKSVPERSW-UHFFFAOYSA-N 320.483 4.406 0 50 DIAA C[C@H](CC(=O)N1CC(C)(C)[C@@H]1c1ccncc1)c1ccccc1 293888009 KZYXYOGPXLXPMC-BEFAXECRSA-N 308.425 4.185 0 50 DIAA Cc1ccc([C@@H](NC(=O)N2CCCCCC2)c2ccncc2)cc1 426423360 JBCFJFPMVBUKGZ-LJQANCHMSA-N 323.440 4.065 0 50 DIAA COc1ccccc1[C@H](C)NC(=O)[C@@]1(C)CCCc2ccccc21 497813974 XNARRNLTPIYXAV-BTYIYWSLSA-N 323.436 4.167 0 50 DIAA CCc1ccc2nc(N3CCC[C@@]4(CCC[C@H]4O)C3)cc(C)c2c1 1704303335 HBPFSFWCXSWIDB-CTNGQTDRSA-N 324.468 4.237 0 50 DIAA CNC(=O)c1cc(-c2cnc3cccc(F)c3c2)ccc1Cl 1857722266 FIEKFBVPNPWCQS-UHFFFAOYSA-N 314.747 4.054 0 50 DIAA Cn1cc(-c2cccc(-c3nc4ccc(Cl)cc4n3C)c2)cn1 1875264002 SPBBFZOWJFQPNB-UHFFFAOYSA-N 322.799 4.294 0 50 DIAA CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12 1875335596 XFUDGCDECOIROA-UHFFFAOYSA-N 310.784 4.094 0 50 DIAA COc1ccc([C@H]2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1 88813 DPYGHKPCIFPVEZ-MRXNPFEDSA-N 310.393 4.434 0 50 DIAA CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C 121880 LPIXRQSYBTUXOQ-UHFFFAOYSA-N 315.316 4.314 0 50 DIAA in-vitro CCSc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1 176185 KZWBVDNZSOBVSC-UHFFFAOYSA-N 321.471 4.200 0 50 DIAA C[C@@H]1CCCN(c2nc(-c3ccccc3O)nc3ccccc23)C1 309789 OEXVEBYSMKGXCQ-CQSZACIVSA-N 319.408 4.239 0 50 DIAA COc1ccc(Cl)cc1NC(=O)c1cccc(OC(C)C)c1 309917 FOPIWHRYQLJSLP-UHFFFAOYSA-N 319.788 4.388 0 50 DIAA COC(=O)c1c(NC(=O)c2cc(C)cc(C)c2)sc(C)c1C 371380 OZNDUYSQVWQOTH-UHFFFAOYSA-N 317.410 4.021 0 50 DIAA Cc1ccc(C(=O)c2ccccc2)c(NC(=O)c2ccccc2)c1 406301 VXSFRZBTAFXOPA-UHFFFAOYSA-N 315.372 4.478 0 50 DIAA COc1cc(SC)ccc1C(=O)Nc1cccc(Cl)c1 456399 PFXCZDAMVUAXBF-UHFFFAOYSA-N 307.802 4.323 0 50 DIAA CCc1ccc(NC(=O)CCC(=O)Nc2ccc(CC)cc2)cc1 461355 XLLIUQFEGIGGMJ-UHFFFAOYSA-N 324.424 4.169 0 50 DIAA COc1cccc(C(=O)Nc2cccc3ccccc23)c1OC 496529 BNTHENGWSHEUKY-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA COc1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1 2296245 LHYVAYLEGATWGU-UHFFFAOYSA-N 322.408 4.428 0 50 DIAA CCc1ccc(C(=O)Nc2nnc(C(C)(C)CC)s2)s1 2777210 GJVMWRJDHDDDDG-UHFFFAOYSA-N 309.460 4.102 0 50 DIAA CCc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C)cc3N2)cc1 2783633 FEELBKAZNISZRS-KBPBESRZSA-N 309.335 4.414 0 50 DIAA O=C(Nc1cnc2ccccc2c1)C12CC3CC(CC(C3)C1)C2 3879101 RQZCWPDMJCWBRJ-UHFFFAOYSA-N 306.409 4.390 0 50 DIAA COc1ccc2cc(C(=O)N3CCCc4ccccc43)ccc2c1 4779450 JXQQOZOBWDKYKU-UHFFFAOYSA-N 317.388 4.441 0 50 DIAA CC(C)CC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1 9259128 MLBGEGLFVZAFEF-UHFFFAOYSA-N 324.424 4.243 0 50 DIAA Cc1cc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)no1 13320468 NNQRBAYETSNCLH-UHFFFAOYSA-N 319.670 4.299 0 50 DIAA Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)OCO2 15686035 XRLGUTBWFSOQJT-UHFFFAOYSA-N 321.332 4.236 0 50 DIAA O=C1O[C@](OCc2ccccc2)(c2ccccc2)c2ccccc21 23279765 YKKBYZVXIPEADE-OAQYLSRUSA-N 316.356 4.275 0 50 DIAA O=C(NC1(c2ccc(Cl)cc2)CC1)OCc1ccccc1 40456614 OXPXNHXDSLGNKX-UHFFFAOYSA-N 301.773 4.256 0 50 DIAA in-vitro c1csc(Cn2ncc3[nH]c(-c4ccc5occc5c4)nc32)c1 48337841 XRUCNDHJXZCFLM-UHFFFAOYSA-N 320.377 4.282 0 50 DIAA CCN(CC)C[C@H](OC(=O)Nc1ccccc1)c1ccccc1 96026585 ZHQISMFUAVSTTO-SFHVURJKSA-N 312.413 4.318 0 50 DIAA Cc1ccc([C@@H](C)CCN2CCC(c3ncncc3C)CC2)o1 97632150 MADSGMHXBMSFJI-AWEZNQCLSA-N 313.445 4.060 0 50 DIAA CCCCN(C(=O)c1coc(Br)c1)[C@@H](C)CC 119721717 HRNLTKKYOUBZDJ-JTQLQIEISA-N 302.212 4.083 0 50 DIAA CC(C)c1cccc(COc2cccc(Oc3ncccn3)c2)n1 120247980 LJVOUICSRFMJGN-UHFFFAOYSA-N 321.380 4.366 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)N[C@@H]2CCCC[C@H]2C(F)(F)F)C1(C)C 247876416 OVIPLKUVHGORGE-AAVRWANBSA-N 317.395 4.462 0 50 DIAA Oc1nc([C@H](F)c2ccc(Cl)cc2)nc2cc(F)ccc12 253535195 XUENEPHQCHDMKM-CYBMUJFWSA-N 306.699 4.187 0 50 DIAA C[C@@H]1CCC[C@@H](c2nc(-c3cccc(Cn4ccnc4)c3)no2)C1 329580136 POWLBZQCDYJROV-RHSMWYFYSA-N 322.412 4.275 0 50 DIAA Cc1ccnc(NC(=O)c2scnc2C(C)C)c1C1CC1 622925488 GAAVQCZODNQVMD-UHFFFAOYSA-N 301.415 4.100 0 50 DIAA CCCOc1c(Cl)cccc1NC(=O)c1cc(C2CC2)no1 952869869 NUTDDDJQXXAPSG-UHFFFAOYSA-N 320.776 4.247 0 50 DIAA Cc1ccc(-c2cccc(C(=O)Nc3cnn(C(C)C)c3)c2)o1 1529167293 ILGQHTCJUPMREI-UHFFFAOYSA-N 309.369 4.285 0 50 DIAA CC(C)c1ccncc1NC(=O)[C@H]1Cc2c(Cl)cccc21 2325794951 XTTAJCMORAAKIY-AWEZNQCLSA-N 300.789 4.137 0 50 DIAA O=C(Nc1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 59757 LJXCXQADFNOJJD-UHFFFAOYSA-N 317.344 4.158 0 50 DIAA CCOC(=O)c1sc(Nc2ccccc2)c(C(C)=O)c1C 168140 JWLSUYJPIFPMSI-UHFFFAOYSA-N 303.383 4.179 0 50 DIAA C[C@H]1C[C@H](C)CN(C(=O)C2c3ccccc3Oc3ccccc32)C1 182611 TYXISUDNCWKZRS-GJZGRUSLSA-N 321.420 4.429 0 50 DIAA CCOc1ccccc1NC(=O)[C@H](C)Oc1cc(C)cc(C)c1 465048 NKFGRIBPQTWVQO-HNNXBMFYSA-N 313.397 4.108 0 50 DIAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)cc1 555067 GNPIYCYUYIJGOU-NSHDSACASA-N 307.365 4.393 0 50 DIAA CCOc1ccccc1NC(=S)Nc1cc(F)ccc1C 610875 KORMUHSEDVVPHK-UHFFFAOYSA-N 304.390 4.342 0 50 DIAA CCOC(=O)Nc1ccc(NC(=O)OCc2ccccc2)cc1 614146 MEIALJCNVKVJTC-UHFFFAOYSA-N 314.341 4.004 0 50 DIAA COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)cc1 732142 IUJBSEZTTFSKNC-UHFFFAOYSA-N 312.756 4.014 0 50 DIAA Oc1ccc(Cl)cc1-c1nnc(-c2cc(Cl)ccc2O)o1 1068653 NPTKCEIYFKHSCV-UHFFFAOYSA-N 323.135 4.122 0 50 DIAA Cc1cc(C)cc(CSCC(=O)NC2CCCCCC2)c1 2813133 YQFRIIWTJZOAKI-UHFFFAOYSA-N 305.487 4.376 0 50 DIAA Cc1ccc2c(c1)c1c3n2CCN(C(=O)C2CCCC2)[C@H]3CCC1 4710117 DIYDCFITZAOZEM-IBGZPJMESA-N 322.452 4.360 0 50 DIAA CC(C)(C)c1cc([C@@H]2CN(N=O)C(=O)O2)cc(C(C)(C)C)c1 4776250 WFVIFBXUBCRZDA-AWEZNQCLSA-N 304.390 4.456 0 50 DIAA CC(C)CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 9259146 WHQXTUQTCOXXCM-UHFFFAOYSA-N 311.385 4.315 0 50 DIAA C/C(=C\c1ccco1)CN1CCc2onc(-c3ccccc3)c2C1 11844528 ATXYIAVMZOPOIP-NTCAYCPXSA-N 320.392 4.396 0 50 DIAA CCC(C)(C)[C@]1(C(C)(C)C)C(=O)N(C)C[C@@H]1c1cccnc1 44124099 NCWYLZJHYGSCKP-BEFAXECRSA-N 302.462 4.106 0 50 DIAA COC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)c(C)c1 97757340 FAMLARHMZRYVNP-UHFFFAOYSA-N 310.271 4.347 0 50 DIAA CC(=O)c1ccc(NC(=O)N(C)C2CCCCCCC2)cc1 170606011 QWWHLYHHNNLKGQ-UHFFFAOYSA-N 302.418 4.466 0 50 DIAA O=C(NC[C@H]1CCCC(F)(F)C1)c1csc2c1CCCC2 225720510 VCBXIKIKNLBRCI-NSHDSACASA-N 313.413 4.182 0 50 DIAA C[C@@H](NCc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCCO1 237415787 PFVSDRYOXCABCD-WBMJQRKESA-N 305.805 4.257 0 50 DIAA Cc1cnn(C)c1CN[C@@H](c1oc2ccccc2c1C)C(C)C 286405523 HQNDWWOTMASKBB-GOSISDBHSA-N 311.429 4.270 0 50 DIAA O=C(N[C@@H]1CC[C@@H]2C[C@@H]21)c1cc(-c2ccco2)nc2ccccc12 1875264829 YFGLIUHMLYJIOB-HACGYAERSA-N 318.376 4.023 0 50 DIAA c1ccc2[nH]c(SCSc3nc4ccccc4[nH]3)nc2c1 94179 ZEQSOCQZFYINBK-UHFFFAOYSA-N 312.423 4.281 0 50 DIAA Cc1cccc(C(C)C)c1NC(=O)c1cc2ccccc2oc1=O 101876 SEOQLFFWINUBKX-UHFFFAOYSA-N 321.376 4.477 0 50 DIAA O=C(/C=C/c1ccc(F)cc1)Nc1cccc(Br)c1 442984 QYZSXLQHHFIOOV-RMKNXTFCSA-N 320.161 4.240 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1C 469578 RVGCQJJNRRNAHD-UHFFFAOYSA-N 310.397 4.150 0 50 DIAA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1 562905 LNXXTQQUUBWHAR-LLVKDONJSA-N 307.365 4.393 0 50 DIAA CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1 570050 VSZBTTKDBCFKGS-UHFFFAOYSA-N 324.424 4.326 0 50 DIAA COc1ccc(Cl)cc1Nc1nnc(-c2cccnc2)s1 2214706 ZRPILPVZVGKCOK-UHFFFAOYSA-N 318.789 4.006 0 50 DIAA CC(C)OC(=O)N[C@H](c1ccccc1)C(Cl)(Cl)Cl 3138930 RVBRGHXSSVCIBI-SNVBAGLBSA-N 310.608 4.233 0 50 DIAA CC(C)(C)NCCOc1ccc2ccccc2c1Br 3461538 BRRIBGYAYKOFJV-UHFFFAOYSA-N 322.246 4.369 0 50 DIAA O=C(Nc1ccccc1F)Nc1ccccc1Br 6699709 QGYIJQGDYKCIPJ-UHFFFAOYSA-N 309.138 4.232 0 50 DIAA CC(C)c1noc2nc(-c3ccc(Cl)cc3)cc(C(=O)O)c12 16778803 BSYYXWCFTKJISD-UHFFFAOYSA-N 316.744 4.365 0 50 DIAA Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1cccc2ccccc12 18155173 SIYRSAAFOJHXNJ-UHFFFAOYSA-N 323.783 4.113 0 50 DIAA CN(C[C@]1(c2ccc(F)cc2)CCOC1)C1CCCCCC1 19883724 CRGODGAQCACTMX-LJQANCHMSA-N 305.437 4.138 0 50 DIAA Cc1cccc(-c2nc(CN(C)Cc3ccncc3C)c(C)o2)c1 23505859 HRPDLDAPVXEWLP-UHFFFAOYSA-N 321.424 4.294 0 50 DIAA c1ccc2oc(-c3nccn3Cc3cn4ccsc4n3)cc2c1 71747275 AECZWIFCCQQZAM-UHFFFAOYSA-N 320.377 4.054 0 50 DIAA FC(F)(Br)C(F)(F)Oc1ccc(Cl)cc1 196300227 PWHBBVMSLDJINB-UHFFFAOYSA-N 307.468 4.299 0 50 DIAA O=c1[nH]c2c(s1)[C@H](c1cccs1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 238899378 GCAODHPIRMXSSB-SDWQVLPFSA-N 321.492 4.150 0 50 DIAA CC(=O)N1c2ccc(Cl)cc2[C@@H]2OCC[C@H]2[C@H]1c1ccco1 239165129 NMSSETOEIBVUBW-AFAVFJNCSA-N 317.772 4.118 0 50 DIAA O=C(c1cnc2c(F)cccc2c1)N1CC[C@H](c2ccccc2)C1 428205573 PZDRFRVJKSLBMP-INIZCTEOSA-N 320.367 4.004 0 50 DIAA Cc1cc(C(F)(F)F)ccc1CNCc1noc2c1CCCC2 808437699 VKLRXUDYELCJTM-UHFFFAOYSA-N 324.346 4.170 0 50 DIAA Cc1cccc(F)c1NC(=O)N1CCC[C@H]1c1ccc(O)cc1 930733463 ALBNAJGBKHDSRM-INIZCTEOSA-N 314.360 4.209 0 50 DIAA Cc1cc(NC(=O)[C@@H](c2cccnc2)C2CCCCC2)cnc1C 1875329020 YVFLXZVYULQCPS-LJQANCHMSA-N 323.440 4.396 0 50 DIAA CC1(C)CN(C(=O)[C@H]2C[C@@H]2Cc2ccccc2)c2ccccc2O1 2325841533 YSEAKOHHOWLVEN-IRXDYDNUSA-N 321.420 4.069 0 50 DIAA Cc1cc(=O)oc2cc(OC(=O)c3cc4ccccc4o3)ccc12 62430 DIRMOOMFSYOMPX-UHFFFAOYSA-N 320.300 4.067 0 50 DIAA biogenic COC(=O)c1sccc1OCc1ccc(Cl)cc1Cl 169870 RJOPYEKBTLPHSE-UHFFFAOYSA-N 317.193 4.421 0 50 DIAA Cc1nc(NCc2ccccc2)c2c3c(sc2n1)CCCC3 215523 PMPREBDLBUSBIP-UHFFFAOYSA-N 309.438 4.491 0 50 DIAA O=c1oc2ccc(Cl)cc2c2c1S[C@H](C(F)(F)F)C2 236256 KEHQMTFZORCYHS-VIFPVBQESA-N 306.692 4.026 0 50 DIAA CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1 239397 GWHSVBXLIXZLDV-AWNIVKPZSA-N 322.408 4.420 0 50 DIAA CCOC(=O)c1ccc(P(=O)(C(C)(C)C)C(C)(C)C)cc1 301436 UCZWRLVTIFFJAA-UHFFFAOYSA-N 310.374 4.449 0 50 DIAA COc1ccc(NC(=O)Nc2ccccc2SC)c(OC)c1 610671 NIKMJMLVNQXROV-UHFFFAOYSA-N 318.398 4.070 0 50 DIAA CC(=O)Nc1cccc(NC(=O)c2csc3ccccc23)c1 1056632 ISZVVCZSPYSGEP-UHFFFAOYSA-N 310.378 4.112 0 50 DIAA COC(=O)[C@H](CC(=O)c1cccc(F)c1)c1ccc(Cl)cc1 1403207 MUROHPHCHBVDPI-OAHLLOKOSA-N 320.747 4.009 0 50 DIAA CN(C)c1ccc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 1506541 CLTIKTIFTPOQNJ-LJQANCHMSA-N 316.404 4.380 0 50 DIAA Cc1ccc([C@@H](C)NC(=O)c2ccc(Br)s2)cc1 2763840 SCCUXWYXCCESCO-SNVBAGLBSA-N 324.243 4.310 0 50 DIAA CCOc1cc(C=O)ccc1OCCCOc1ccc(C)cc1 2866714 QOYRTWVVMPHHAR-UHFFFAOYSA-N 314.381 4.054 0 50 DIAA CC(C)NCCCCOc1ccc(Br)cc1Cl 3001808 KMFJVLFWDFXTGB-UHFFFAOYSA-N 320.658 4.260 0 50 DIAA C[C@@H](NCc1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2 3877091 NBYVHZCBQXBVFZ-LFPRZYRFSA-N 323.484 4.268 0 50 DIAA CCCc1cc(N2CCCCC2)n2ncc(-c3ccccc3)c2n1 7636168 NAGKSLQHVIKDHB-UHFFFAOYSA-N 320.440 4.339 0 50 DIAA CC[C@@H](C)NC(=O)c1ccc2nc(CCc3ccccc3)oc2c1 8611630 JKUCNNODVLDULQ-CQSZACIVSA-N 322.408 4.141 0 50 DIAA CC(C)c1ccc(N[C@@H]2CCCN(Cc3nccs3)C2)cc1 64622473 AMOLDIYKOWQSSK-QGZVFWFLSA-N 315.486 4.343 0 50 DIAA CC(C)Oc1ccc([C@@H]2CC(O)=Nc3c2cnn3C(C)C)cc1 71281888 AJSBEUNBSPDQMF-HNNXBMFYSA-N 313.401 4.375 0 50 DIAA FC(F)(F)CCc1ccnc(-c2cccc3cnccc23)n1 71756802 SEXSNSMGNWLVDS-UHFFFAOYSA-N 303.287 4.187 0 50 DIAA C[C@H](NC(=O)c1ccc(CCC(C)(C)O)cc1)C1=CCCCC1 72454240 OQDPSEVZWFMGCM-HNNXBMFYSA-N 315.457 4.009 0 50 DIAA C[C@@H](c1ccco1)N(C)Cc1c[nH]nc1-c1ccc(F)cc1F 72481185 ZKZMSIPXABNGQG-NSHDSACASA-N 317.339 4.141 0 50 DIAA COc1ccc(-c2ccc(CN3CCCCC3)cn2)cc1Cl 426613640 OEDTWYJUFWQYHM-UHFFFAOYSA-N 316.832 4.397 0 50 DIAA Cc1nc(C)c(CN[C@@H](C)c2oc3ccc(F)cc3c2C)[nH]1 2325763540 MWFWJUPEOMJIGR-NSHDSACASA-N 301.365 4.071 0 50 DIAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)cc1 104204 PRNIEJHZFRQNID-MRXNPFEDSA-N 300.789 4.317 0 50 DIAA CC(C)C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 107819 LJPCTOYHHLNYNJ-UHFFFAOYSA-N 315.760 4.138 0 50 DIAA CCN(CC)CCOc1nnc(-c2ccccc2)c2ccccc12 274093 BEMXHXWRMOEJOX-UHFFFAOYSA-N 321.424 4.017 0 50 DIAA O=C1C[C@H](c2ccc3c(c2)OCO3)c2ccc3ccccc3c2N1 310976 WFDYRWNXOWKPFB-MRXNPFEDSA-N 317.344 4.043 0 50 DIAA CC(C)N(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl 1049051 KFQYDABEQRMDMW-UHFFFAOYSA-N 319.807 4.459 0 50 DIAA CC[C@H](C)[C@@H](C(=O)OCCCN(CC)CC)c1ccccc1C 3199774 NEKPQBPYJZRPBN-QFBILLFUSA-N 319.489 4.400 0 50 DIAA O=C1OC(c2ccccc2)=N/C1=C\c1c(Cl)cccc1Cl 4587890 YJNLZYALAKFGQA-ZROIWOOFSA-N 318.159 4.338 0 50 DIAA C[C@]12CCc3ccccc3[C@]1(C)N(CCc1ccccc1)C(=O)O2 4686488 KAINGYYOEYQZJU-SFTDATJTSA-N 321.420 4.302 0 50 DIAA O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(CC2CC2)C1 11951829 JBPDRVHTSPXTOM-SFHVURJKSA-N 319.448 4.243 0 50 DIAA Cc1ccccc1COc1ccc(Br)cc1C(=O)O 11994776 MLMMZCUNKLQMQB-UHFFFAOYSA-N 321.170 4.035 0 50 DIAA Clc1ccc(-c2ccc(N3CCc4ccccc4C3)nn2)cc1 12323327 KSPAKATWKPWTLQ-UHFFFAOYSA-N 321.811 4.360 0 50 DIAA CC[C@H](C)c1ccccc1OCCCN1C[C@H](C)O[C@H](C)C1 16247669 LIMGGLWMINDYAX-YESZJQIVSA-N 305.462 4.078 0 50 DIAA Cc1cc(NC(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 40217039 DXWOVOYDOUDKCQ-UHFFFAOYSA-N 314.820 4.487 0 50 DIAA CC(=O)N[C@@H](C)c1ccc(CCOc2ccc(C)c(C)c2)cc1 82133974 GAFVJPZCKHWQER-INIZCTEOSA-N 311.425 4.122 0 50 DIAA FC(F)(F)c1cccc(CN2CCC3(CCOCC3)CC2)c1 97674417 JKZGXRCFWHBYJY-UHFFFAOYSA-N 313.363 4.098 0 50 DIAA FC(F)(Cl)[C@@](F)(Cl)[C@](F)(Cl)C(F)(F)Cl 100041913 IRHYACQPDDXBCB-JCYAYHJZSA-N 303.844 4.459 0 50 DIAA in-vitro CCSCC(=O)N(C)Cc1sc2ccccc2c1Cl 299772953 CCEZASHUABNKEK-UHFFFAOYSA-N 313.875 4.266 0 50 DIAA O=C(O)CCCN(Cc1cccc(Cl)c1)C[C@H]1C[C@@H]2C[C@@H]2C1 1616035658 BLFCUDSLZDPKPF-MUJYYYPQSA-N 321.848 4.053 0 50 DIAA Cc1ccc(Sc2c(C)nn(C(=O)c3ccco3)c2C)cc1 84691 WZTILVXREWVPRS-UHFFFAOYSA-N 312.394 4.241 0 50 DIAA O=C(COc1ccc(-c2ccccc2)cc1)N1CCCCCC1 116493 CLJXCFWIIAIMNS-UHFFFAOYSA-N 309.409 4.135 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccc(C)c(Cl)c2)cc1C 133726 OLVQXFYURKAMJA-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA C[C@@H](CCc1ccccc1)NC(=O)/C=C/c1ccccc1Cl 318298 GJGUCVWTRKNLIY-BUYIWHAFSA-N 313.828 4.491 0 50 DIAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1C 471687 KMRJOZXPUNKFFZ-INIZCTEOSA-N 303.789 4.445 0 50 DIAA C[C@H](NC(=O)CSc1cccc(Cl)c1)c1ccccc1 5014019 YBVVTCQTEHIEQU-LBPRGKRZSA-N 305.830 4.310 0 50 DIAA C[C@H]1CCCCN1C(=S)Nc1ccc(Br)cc1 6571944 FKLIVZNQJLKDFO-JTQLQIEISA-N 313.264 4.020 0 50 DIAA OC1=Nc2c(ncn2-c2ccccc2)[C@@H](c2ccccc2F)C1 31820488 LERVGWIQUBUPDZ-CQSZACIVSA-N 307.328 4.135 0 50 DIAA Oc1ccc(-c2c(-c3ccccc3)ncn2C[C@@H]2CCCO2)cc1 65370980 MRIXWKPLABDESV-SFHVURJKSA-N 320.392 4.102 0 50 DIAA O=C(c1cccs1)N1CCCC[C@@H]1CCc1ccc(O)cc1 77355837 XCTAMRWPWDGOAG-OAHLLOKOSA-N 315.438 4.081 0 50 DIAA C[C@]1(c2ccccc2)CCCN(C(=O)c2cccn2C2CC2)C1 91872430 STVRAVVSDJTUQD-FQEVSTJZSA-N 308.425 4.017 0 50 DIAA Cc1cc(Cl)c(C(=O)OCc2noc3c2CCCC3)cc1C 252528024 DYKCVNXKJBZNKS-UHFFFAOYSA-N 319.788 4.181 0 50 DIAA COc1ccc([C@H]2CCCN2c2ncnc3ccccc23)cc1F 664364562 AIMGBZLINNUKJO-QGZVFWFLSA-N 323.371 4.119 0 50 DIAA CCCSc1ccc(NC(=O)[C@@H]2CCCCCN2C)cc1 822995959 AZOHDDAWACRJDJ-INIZCTEOSA-N 306.475 4.002 0 50 DIAA Cc1csc2c1CN(C(=O)c1cccc(-n3cccc3)c1)CC2 1775996682 DJJWHTUJAKBVEV-UHFFFAOYSA-N 322.433 4.046 0 50 DIAA Cc1c[nH]ccc1=NC(=O)CCCCCc1c[nH]c2ccccc12 2325700248 CRDZHTIVZSTZHJ-UHFFFAOYSA-N 321.424 4.035 0 50 DIAA CC(C)c1ncc(CN2Cc3ccc(F)cc3C[C@@H]2C)s1 2325829883 VKVXMAWCGHOGAQ-LBPRGKRZSA-N 304.434 4.352 0 50 DIAA Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1Cl 34582 VXDNJGCGUCMVCS-UHFFFAOYSA-N 316.813 4.380 0 50 DIAA Cc1c(Br)ccc(NC(=O)/C=C/c2ccco2)c1C 473247 HAAOLOYDDNWGJV-VMPITWQZSA-N 320.186 4.311 0 50 DIAA Cc1ccc(C)c(NS(=O)(=O)c2cccc3ccccc23)c1 571017 WKOZWCHNZDZARN-UHFFFAOYSA-N 311.406 4.257 0 50 DIAA Clc1cccc(CNCc2ccc3c(c2)OCO3)c1Cl 5019381 LLTQPVLYOQESSL-UHFFFAOYSA-N 310.180 4.012 0 50 DIAA COc1ccc(Cl)cc1-c1nc(-c2ccc(F)cc2)no1 6702664 LOVTWHOOYDCPOA-UHFFFAOYSA-N 304.708 4.205 0 50 DIAA O=C(NCc1cccnc1)c1sc2cccc(F)c2c1Cl 16580082 UQMWKOUMTFVHMP-UHFFFAOYSA-N 320.776 4.019 0 50 DIAA Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)C(=O)O)O2 21983149 QWPNLVBAEZJBMI-NSPYISDASA-N 320.429 4.292 0 50 DIAA endogenous,in-man CCCc1nccn1Cc1nc(-c2ccc(C)s2)oc1C 67867956 JHDXJSPURABUKU-UHFFFAOYSA-N 301.415 4.217 0 50 DIAA CCN(CC)C[C@@H](OC(=O)Nc1ccccc1)c1ccccc1 96026586 ZHQISMFUAVSTTO-GOSISDBHSA-N 312.413 4.318 0 50 DIAA CC(C)[C@H](NCCc1ccc2c(c1)OCO2)c1cccs1 225544208 OJRRCCNKUOKZGI-KRWDZBQOSA-N 303.427 4.006 0 50 DIAA CC(C)(C)OC(=O)Nc1cc(Cl)cc(Br)c1 238202439 VVRHVJMRXVANCP-UHFFFAOYSA-N 306.587 4.450 0 50 DIAA COc1ccc(C2=NN3[C@H](C(C)C)Oc4ccccc4[C@H]3C2)cc1 239174187 PMCPFDDYQLLDOP-QUCCMNQESA-N 322.408 4.221 0 50 DIAA CCN(Cc1c(F)cccc1Cl)Cc1nccn1C1CC1 244882747 XYANEDGUVKHHNL-UHFFFAOYSA-N 307.800 4.033 0 50 DIAA COc1ccc([C@H]2CCN(Cc3cc4ccc(F)cc4[nH]3)C2)cc1 488319146 YGWQHKLVLYBWDZ-INIZCTEOSA-N 324.399 4.305 0 50 DIAA O=C(Nc1ccc([C@@H](O)c2cccs2)cc1)C1CCCCC1 827726736 CLQLELRYEWPMFM-QGZVFWFLSA-N 315.438 4.349 0 50 DIAA Cc1[nH]nc(CN[C@@H](CC(C)(C)C)c2cccnc2)c1Cl 952963209 IBGUVEBOPGUTDO-ZDUSSCGKSA-N 306.841 4.034 0 50 DIAA FC12CCC(NCc3cc(-c4ccccc4)no3)(CC1)CC2 1875312535 NRCUPVCVEADSIW-UHFFFAOYSA-N 300.377 4.246 0 50 DIAA Cc1cccc(OCC(=O)Nc2ccccc2C(F)(F)F)c1C 122319 ROADKOUTAKTMBJ-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA COC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 153436 LUCCBUCCCONRHR-UHFFFAOYSA-N 311.164 4.359 0 50 DIAA Cc1cc(C)cc(NC(=S)NCc2ccc(Cl)cc2)c1 306996 UWQVBCSENVVVPO-UHFFFAOYSA-N 304.846 4.443 0 50 DIAA CCn1ncc(Cl)c1C(=O)Nc1cccc(Cl)c1Cl 372178 NEOOEFZWGUFVFI-UHFFFAOYSA-N 318.591 4.116 0 50 DIAA Cc1cccc(COc2ccc(Br)cc2C=O)c1 2597459 ADXSSKDXBLXYMK-UHFFFAOYSA-N 305.171 4.149 0 50 DIAA Cc1cccc(C(C)(C)C)c1OCCOCCN1CCCCC1 3003472 XKRVQZOFOMTJFY-UHFFFAOYSA-N 319.489 4.174 0 50 DIAA COc1cccc2c1N(C(C)=O)[C@@H]1C[C@H](C)CC[C@H]1C2(C)C 5028701 XBYIWEVXNSASAT-XNRPHZJLSA-N 301.430 4.144 0 50 DIAA Cc1ccsc1CN1CCN(c2ccc(Cl)cc2)CC1 55543299 PZYURRJPJOLWOJ-UHFFFAOYSA-N 306.862 4.032 0 50 DIAA COc1cc(O)c(C(=O)Cc2ccccc2Cl)cc1Cl 64220082 KFJLQCSHEKSGOW-UHFFFAOYSA-N 311.164 4.133 0 50 DIAA CCCc1cc([C@@H]2CCCN2C(=O)Nc2cccc(C)c2)no1 64984786 UUCHUSPRNSEOFE-KRWDZBQOSA-N 313.401 4.305 0 50 DIAA C[Si](C)(C)CCOCn1ccc2c(Cl)nc(Cl)nc21 169963265 HSSJZWWCSQLAQN-UHFFFAOYSA-N 318.280 4.050 0 50 DIAA CC[C@H](C)n1nc(C)cc1NC(=O)c1cc2cc(C)ccc2n1C 1529196580 BYCFMDKLKVOSSJ-AWEZNQCLSA-N 324.428 4.215 0 50 DIAA c1ccc(CNc2nc(-c3ccccn3)nc3sccc23)cc1 1639171290 CCOMBQCGVDNENU-UHFFFAOYSA-N 318.405 4.365 0 50 DIAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O 1857524425 WRWBCPJQPDHXTJ-HHBCTJDESA-N 304.474 4.061 0 50 DIAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1 35674 JNPWUZXLJHEHNB-HNNXBMFYSA-N 307.752 4.275 0 50 DIAA CC1(C)CN2C(=S)N(c3ccccc3)[C@H](c3ccccc3)N2C1 94518 QDRVEILXRSWJSO-QGZVFWFLSA-N 323.465 4.049 0 50 DIAA O=c1cc(-c2ccc(Br)cc2)oc2ccccc12 173746 URZUAHXELZUWFE-UHFFFAOYSA-N 301.139 4.223 0 50 DIAA biogenic,in-vitro Cc1cc(C(C)(C)C)cc(C)c1NC(=O)CN1CCCCC1 392609 GYPUKXYCSKPOOT-UHFFFAOYSA-N 302.462 4.025 0 50 DIAA CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1Cl 499385 GKHGYBSFLVZHND-UHFFFAOYSA-N 313.788 4.087 0 50 DIAA Cc1ccc(C(C)(C)C)c(OCCOCCN2CCCCC2)c1 3001763 JWYFQUKFOOTQNZ-UHFFFAOYSA-N 319.489 4.174 0 50 DIAA Cc1cc(=O)oc2cc(OCc3ccccc3F)c(Cl)cc12 3892437 QFJJEDWOUQQYSJ-UHFFFAOYSA-N 318.731 4.473 0 50 DIAA CCc1ccc(CN2CCN(C3CCCCCC3)CC2)cc1 19842400 DRAYXIURALWLCR-UHFFFAOYSA-N 300.490 4.089 0 50 DIAA O=C(O)c1cc(Cl)cnc1Oc1cccc(C(F)(F)F)c1 74934374 TYNTUKZQOFGSCE-UHFFFAOYSA-N 317.650 4.244 0 50 DIAA CCOC(=O)c1sc(-c2cccc(N)c2)nc1-c1ccccc1 98071529 BYQZYKUCDBXCSW-UHFFFAOYSA-N 324.405 4.236 0 50 DIAA COC(=O)c1nn(C(C)C)c2cccc(-c3ccc(F)cc3)c12 140765765 XJSIFSXKZOVBSH-UHFFFAOYSA-N 312.344 4.210 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CCCC2=O 257345657 FIYKELYEIQYSKX-PKEZZEJYSA-N 304.474 4.349 0 50 DIAA FC(F)c1cc(C(F)F)n([C@@H]2CCOC3(CCCC3)C2)n1 905020770 WOOODOODWNVUBK-SECBINFHSA-N 306.303 4.423 0 50 DIAA COCC1(CCNC(=O)N2CC[C@@H](CC(C)(C)C)C2(C)C)CC1 1478865288 RFUFJODDMLBXEQ-HNNXBMFYSA-N 324.509 4.049 0 50 DIAA Nc1cc2cc(-c3cc(OC(F)(F)F)ccc3O)ccc2cn1 1772807190 QOKSJHACKKCNBQ-UHFFFAOYSA-N 320.270 4.088 0 50 DIAA COc1ccccc1NC(=O)CSCc1ccc(Cl)cc1 472685 CASXZQHMTWWWMK-UHFFFAOYSA-N 321.829 4.221 0 50 DIAA NCCNc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1883097 NKIPRDISYSAKLQ-UHFFFAOYSA-N 308.423 4.324 0 50 DIAA Cc1ccccc1OC(=O)CCCOc1ccc(Cl)cc1 1904082 LVCPUCCNBZINIM-UHFFFAOYSA-N 304.773 4.413 0 50 DIAA CCCOC(=O)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1 2141081 JOHOLEXEIBLGFF-UHFFFAOYSA-N 305.161 4.004 0 50 DIAA CC(C)Cc1cc(C(=O)Nc2cc(Cl)ccc2Cl)no1 3909079 MFPCELLTBQNYPE-UHFFFAOYSA-N 313.184 4.432 0 50 DIAA aggregator CN1C(=O)S/C(=C/c2ccc(Sc3ccccc3)o2)C1=O 5074122 YKFCMTKOGMBUNV-FMIVXFBMSA-N 317.391 4.097 0 50 DIAA O=C(Nc1cccnc1)C1(c2ccc(Cl)cc2)CCCC1 17484469 MMBQRUPJMGVGDK-UHFFFAOYSA-N 300.789 4.186 0 50 DIAA O=C(NCc1cccc(Cl)c1)Nc1ccc2c(c1)CCC2 20437302 YYWYKMWWYYYABM-UHFFFAOYSA-N 300.789 4.150 0 50 DIAA COc1ccccc1-c1ccc(NCc2ccccc2C)nn1 71771060 AKZMSZFOFPQNFC-UHFFFAOYSA-N 305.381 4.073 0 50 DIAA CC/C(C)=C/CCN1CCC(c2nccn2CC2CC2)CC1 82099843 FVFDZFHUUHPPNX-FZSIALSZSA-N 301.478 4.219 0 50 DIAA CC[C@H](c1cnn(C)c1)n1ccnc1-c1ccc(SC)cc1 82135380 RBXZNQTYPUFASX-MRXNPFEDSA-N 312.442 4.005 0 50 DIAA c1ccc([C@H]2CN(C3CC3)CC3(CCN(CC4CC4)CC3)C2)cc1 95357936 ZBHBCFNRXNZTCU-HXUWFJFHSA-N 324.512 4.131 0 50 DIAA COCCC[C@H](C)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1 182370726 DBCYQTXEKBTZRH-BBRMVZONSA-N 309.837 4.066 0 50 DIAA Cc1noc(C)c1[C@@H](C)CC(=O)Nc1ccc2sncc2c1 191326592 OLSRQFSVDDDODS-VIFPVBQESA-N 315.398 4.033 0 50 DIAA CC(C)(C)[C@H]1CCCN(C(=O)c2sccc2OC(F)F)C1 225444349 DGMGYAVFUXKOEU-JTQLQIEISA-N 317.401 4.248 0 50 DIAA O=[S@](CCCCc1ccc(Cl)cc1)Cc1cncs1 2325816054 URFGBNLLZWSWLE-LJQANCHMSA-N 313.875 4.068 0 50 DIAA C[C@H](NC(=O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1 439341 KLUCQQOWTOTGCO-NSHDSACASA-N 308.208 4.413 0 50 DIAA Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl 556134 FJQBZYXTNMNBHY-UHFFFAOYSA-N 310.850 4.042 0 50 DIAA Cc1ccc2c(c1)c1nnc(SCc3ccccc3)nc1n2C 1079617 MTAGMQOWQFDQDH-UHFFFAOYSA-N 320.421 4.117 0 50 DIAA O=C(c1ccc(Br)cc1)c1cc2ccccc2o1 2566366 SBSLXDAOHXKKNK-UHFFFAOYSA-N 301.139 4.426 0 50 DIAA COc1ccc(OCCOc2ccc(C(C)(C)C)cc2)cc1 2984831 NRLNVIUFIUYGKI-UHFFFAOYSA-N 300.398 4.451 0 50 DIAA CCCCOC(=O)CCCCCCCC(=O)OCCCC 4100226 RISLXYINQFKFRL-UHFFFAOYSA-N 300.439 4.404 0 50 DIAA CC(C)(C)C(=O)Nc1ccc(Oc2ccsc2C(=O)O)cc1 8887770 KBCNYIHHKOEIJP-UHFFFAOYSA-N 319.382 4.223 0 50 DIAA Cn1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2C(C)(C)C)cn1 12112119 KWVVGANLELXMRR-LJQANCHMSA-N 322.456 4.047 0 50 DIAA O=C(NC[C@@H]1C[C@H]2CC[C@H]1O2)N(c1ccccc1)c1ccccc1 101360149 HWPGPECZHIPAHR-KFKAGJAMSA-N 322.408 4.102 0 50 DIAA C[C@H](NCc1ccccc1Oc1ccccc1)c1ccnn1C 192777444 CAEQASJGKOTNQZ-HNNXBMFYSA-N 307.397 4.063 0 50 DIAA O=C(c1ccc2c(c1)N=S=N2)N(c1ccccn1)C1CCCC1 253396517 BGGPEIICMUZXQM-UHFFFAOYSA-N 324.409 4.397 0 50 DIAA Cc1noc(C)c1[C@@H](C)Nc1cnc2cc(Cl)ccc2n1 623970942 FTXIRZKKSAZPKT-MRVPVSSYSA-N 302.765 4.061 0 50 DIAA Cc1coc(C)c1-c1nc(-c2ccc(-c3cc[nH]n3)cc2)no1 809295434 SRDSCXLMNDYJMC-UHFFFAOYSA-N 306.325 4.004 0 50 DIAA Cc1occc1-c1nnc(S[C@H]2CCCc3cccnc32)o1 1458784955 STNJYBVUBABCGK-ZDUSSCGKSA-N 313.382 4.203 0 50 DIAA CC(=O)NC(C)(C)C[C@@H](C)NC(c1ccccc1)c1ccccc1 1506407590 SXAORFQSYLNKRO-MRXNPFEDSA-N 324.468 4.059 0 50 DIAA COc1ccc(Cn2cc(-c3ccc([C@@H](C)OC)cc3)cn2)cc1 1506416600 XFFMCXZTTDXIKD-OAHLLOKOSA-N 322.408 4.314 0 50 DIAA FC(F)(F)[C@@H]1CCCC[C@@H]1COc1ccnc2ncccc12 2325840196 SWRCFVNTQUVUBO-DGCLKSJQSA-N 310.319 4.377 0 50 DIAA COc1cc2oc(C)c(Oc3ccc(F)cc3)c(=O)c2cc1C 86772 CUYPLUHBTTTXGG-UHFFFAOYSA-N 314.312 4.350 0 50 DIAA COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 101687 WEAABOAXWGOJPX-UHFFFAOYSA-N 317.388 4.292 0 50 DIAA aggregator O=C(c1ccccc1Cl)c1coc2ccc(Cl)cc2c1=O 187392 YQAKKVCQBWROQM-UHFFFAOYSA-N 319.143 4.331 0 50 DIAA COc1cccc(CNc2ccc(Br)cc2)c1OC 263306 SFLHEDGTQWMZHK-UHFFFAOYSA-N 322.202 4.078 0 50 DIAA Cc1ccc(NC(=O)OCc2ccc3c(c2)OCO3)cc1Cl 395244 YFHMVVDKWMADAS-UHFFFAOYSA-N 319.744 4.126 0 50 DIAA O=C(NCCc1ccc(F)cc1)Nc1cccc2ccccc12 471367 JJRYPHWMPVWLQZ-UHFFFAOYSA-N 308.356 4.343 0 50 DIAA CCN(c1cccc(C)c1)S(=O)(=O)c1cc(C)c(C)cc1C 572744 DLSHXTXELUTVKO-UHFFFAOYSA-N 317.454 4.135 0 50 DIAA Clc1ccc(OCCCCNCCc2ccccc2)cc1 2825048 QJIFBZUDWJQWMY-UHFFFAOYSA-N 303.833 4.331 0 50 DIAA O=C(Nc1nccs1)c1ccc(-c2ccc(F)c(Cl)c2)o1 4858156 BHVSGSVKJPBFEW-UHFFFAOYSA-N 322.748 4.448 0 50 DIAA O=C(Nc1cccc(Br)c1)C1[C@@H]2CCC=CCC[C@@H]12 5010046 VFJLLVDFJAJOKF-ZIAGYGMSSA-N 320.230 4.380 0 50 DIAA Cc1ccc(-c2nnc(S)n2-c2ccccc2)c(Cl)c1 5687728 IQRNQKGUGZTTPR-UHFFFAOYSA-N 301.802 4.185 0 50 DIAA CCN(C/C=C/c1ccccc1)C(=O)c1c(C)[nH]c(C(C)=O)c1C 55393460 FSRDFTKBQLFWCN-FMIVXFBMSA-N 324.424 4.010 0 50 DIAA COc1ccc(/C=C/CN2CCC[C@H]2c2c(C)noc2C)cc1 97522151 JTDNEMNMOIDGFP-JXTAAOLFSA-N 312.413 4.150 0 50 DIAA CN(Cc1ccc(Br)c(F)c1)C1CCCCC1 230550814 UQYZMIAFAVAJNS-UHFFFAOYSA-N 300.215 4.353 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2c2ccc(C)c(C)c2)on1 248081753 JSJMKUSLAUSVMQ-BZSNNMDCSA-N 324.424 4.067 0 50 DIAA CCCC[C@@H]1C[C@@H]1C(=O)N(Cc1ccncc1)Cc1ccco1 426597293 VTZKDXOXMGVXAC-AEFFLSMTSA-N 312.413 4.030 0 50 DIAA O=C(CNc1cc(-c2ccccc2)ccc1Cl)N1CCCC1 480138763 CNUOMYHHEXCNTM-UHFFFAOYSA-N 314.816 4.041 0 50 DIAA COc1cccc2c1CCC[C@@H]2c1ccc(N2CCOCC2)cc1 1772703798 ZTZPFJFWIPFLRR-GOSISDBHSA-N 323.436 4.000 0 50 DIAA Cc1cc(C)cc(NC(=O)c2ccccc2Br)c1 101503 REZBLWBOJJELNP-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA COc1cc(C)ccc1OCCOc1cc(C)ccc1Cl 2991329 UVAOBHSWJTXPCD-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA Nc1c(Br)cc(Cl)c(Cl)c1Br 15444558 XVEDJCXLDJZAHI-UHFFFAOYSA-N 319.811 4.101 0 50 DIAA C[C@H](Nc1nc(NC2CC2)nc2ccccc12)c1ccccc1 41154080 JSYJQFWYNJJEPV-ZDUSSCGKSA-N 304.397 4.377 0 50 DIAA Cc1ccc(-c2noc(-c3csc(C4CC4)n3)n2)cc1F 109506965 JFRGRGPESBEBLR-UHFFFAOYSA-N 301.346 4.185 0 50 DIAA CC1=CCCN(C(=O)c2cnc(-c3ccccc3Cl)s2)C1 225499127 LPPOUELTCHTLRQ-UHFFFAOYSA-N 318.829 4.256 0 50 DIAA c1ccc2c([C@@H]3C[C@H]3c3nc(Cc4ccon4)no3)cccc2c1 225595124 MQXGDIOHEXSKFV-DLBZAZTESA-N 317.348 4.073 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@H]1CCC[C@@H]2O 238775811 SGQIYKXGWYOMQI-DZIKCWDHSA-N 306.490 4.141 0 50 DIAA Cc1ccc2nc([C@H]3CCCN([C@@H](C)c4ncc(C)o4)C3)[nH]c2c1 678721461 HICULKUAZWPVBP-GJZGRUSLSA-N 324.428 4.108 0 50 DIAA Cc1cc(Cl)ccc1CN1CCC(c2ccnc(O)c2)CC1 1772804440 ACVYMDABQGWFBM-UHFFFAOYSA-N 316.832 4.129 0 50 DIAA Cc1ccc(CN2CC[C@@H](c3cn(C)c4ccccc34)C2)cc1 2325874220 FABZTLSNDBZMAZ-GOSISDBHSA-N 304.437 4.476 0 50 DIAA O[C@H](CNC1CCCCC1)Cn1c2ccccc2c2ccccc21 133758 VKKYZYNAWYQWQN-QGZVFWFLSA-N 322.452 4.078 0 50 DIAA CC[C@H]1C[C@](C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O 345738 PEYZSMZLBSGKLF-YVEFUNNKSA-N 316.426 4.383 0 50 DIAA CC(C)NC(=O)Oc1ccc2cc(Br)ccc2c1 398342 JQZGYOLTKIJQJR-UHFFFAOYSA-N 308.175 4.099 0 50 DIAA Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(F)c(Cl)c2)c1 460823 YXALXVNZVNTICZ-UHFFFAOYSA-N 321.779 4.422 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Nc1cc(C)cc(C)n1 611776 SPAFTBJMHGDMHV-UHFFFAOYSA-N 305.765 4.004 0 50 DIAA COc1ccccc1[C@H]1Nc2c(C)cc(C)cc2-c2cc(C)nn21 818051 GPYXHIADJFPFMM-FQEVSTJZSA-N 319.408 4.456 0 50 DIAA CC(=O)c1cc2cc(Br)cc(Br)c2o1 1403900 FLZWFMCKSPHEGD-UHFFFAOYSA-N 317.964 4.160 0 50 DIAA COc1ccc(Cl)cc1NCC[C@H](O)c1ccc(F)cc1 2521073 VARXYJUUTDNBCQ-HNNXBMFYSA-N 309.768 4.023 0 50 DIAA Cc1c(OCc2ccccc2F)ccc2c3c(c(=O)oc12)CCC3 3893160 XEQORMUEYLFWKC-UHFFFAOYSA-N 324.351 4.308 0 50 DIAA O=C(O)c1cc(-c2ccc3ccccc3c2)n(-c2ccccc2)n1 6744091 FPCDSWNFZGRAOI-UHFFFAOYSA-N 314.344 4.391 0 50 DIAA in-vitro Cc1cc2n(n1)[C@@H](C(F)F)C[C@H](C13CC4CC(CC(C4)C1)C3)N2 6787714 YXLPOIUTTBUQBU-JWINVHKUSA-N 321.415 4.398 0 50 DIAA Cc1cccc(C(C)C)c1NC(=O)c1cc(=O)[nH]c2ccccc12 12776991 BWLOUKAUGVJJQB-UHFFFAOYSA-N 320.392 4.212 0 50 DIAA CC(=O)c1ccc(NC(=S)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1 13520119 CMTXYUCHBBPYJQ-HWWQOWPSSA-N 304.459 4.000 0 50 DIAA COc1ccc(CCNCc2ccc(OC)c3ccccc23)cc1 16671267 SNBZXHDTILHVJS-UHFFFAOYSA-N 321.420 4.189 0 50 DIAA c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1 37866287 IYNXJRSJKJVPQY-UHFFFAOYSA-N 300.365 4.033 0 50 DIAA CCc1cc([C@@H]2CCCN2C(=O)Nc2ccccc2CC)on1 64985111 UHXWGCJGCWEPJT-INIZCTEOSA-N 313.401 4.168 0 50 DIAA Cc1nn(C(C)(C)C)cc1[C@@H](C)Nc1ncnc2cccc(C)c12 130461707 XUNASJJOLZYGAM-CYBMUJFWSA-N 323.444 4.371 0 50 DIAA CCCc1nc(CNc2ccccc2N2CCCCCC2)no1 172866752 GZDCPUOWPXOMAC-UHFFFAOYSA-N 314.433 4.015 0 50 DIAA CC(C)n1ccc2ccc(C(=O)N(C)Cc3ccccc3)cc21 888105595 WMDFXNFESQOJDB-UHFFFAOYSA-N 306.409 4.494 0 50 DIAA O=C(O)c1ccc([C@H](c2c[nH]c3ccccc23)N2CCCC2)cc1 1775970474 CKNXKOHKFUUSLK-LJQANCHMSA-N 320.392 4.051 0 50 DIAA CC(=O)N1c2ccccc2C(CSc2ccccn2)=CC1(C)C 1857526034 BEROWVZSYDRQEY-UHFFFAOYSA-N 324.449 4.402 0 50 DIAA CC(C)(C)c1ccccc1OCC(=O)Nc1ccccc1F 133655 XRMZGKAEKBIJJY-UHFFFAOYSA-N 301.361 4.141 0 50 DIAA CC(C)CSc1nnc(-c2ccc(Br)cc2)o1 272903 MQNOGQKBCJNELD-UHFFFAOYSA-N 313.220 4.247 0 50 DIAA C[C@H](Oc1ccccc1)C(=O)Nc1c(Cl)cccc1Cl 439935 CNEKNKZIRBWULD-JTQLQIEISA-N 310.180 4.399 0 50 DIAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccco2)c2ccccc2)cc1 477773 PGUPRKVOKIJIOV-IBGZPJMESA-N 320.344 4.369 0 50 DIAA CCOC(=O)c1ccc(Nc2ccc(Br)cc2)cc1 2527474 QMUHHIBJFDNROZ-UHFFFAOYSA-N 320.186 4.369 0 50 DIAA COc1ccc2c(Cl)c(C(=O)NCc3ccco3)sc2c1 2872746 NWXQIELSUGDZSB-UHFFFAOYSA-N 321.785 4.086 0 50 DIAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 4721764 AZQAIRJYCUWZPD-SLHNCBLASA-N 300.442 4.302 0 50 DIAA in-vitro COc1ccc2ccccc2c1CNc1ccc2c(c1)OCO2 23283093 VLMAHUQMOFKHSU-UHFFFAOYSA-N 307.349 4.189 0 50 DIAA c1ccc2c(c1)ncn2-c1ccc(-n2cnc3ccccc32)cc1 169388091 XJKDWBBZAPRNFF-UHFFFAOYSA-N 310.360 4.364 0 50 DIAA C[C@H](O)C[C@@H](CN[C@@H]1CCCNc2ccccc21)c1ccccc1 192956745 ZUHBDXZYTDQOMA-DJPFJPOOSA-N 324.468 4.078 0 50 DIAA COc1ccc(CN2CCCC[C@@H]2c2ccccn2)cc1Cl 215140467 XXOWUBRSQIWBMJ-QGZVFWFLSA-N 316.832 4.471 0 50 DIAA Fc1cc(C(F)F)cc(Br)c1Br 263625201 XRCZOZXDQQDMKK-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA Clc1ccc(-c2nc(N3CCOCC3)cc3ccccc23)cc1 1236091381 WXVYYOGIAFSTAO-UHFFFAOYSA-N 324.811 4.392 0 50 DIAA C[C@@H](NC1CSCCSC1)c1ccccc1C(F)(F)F 1506424606 BBQSESATOBOADV-SNVBAGLBSA-N 321.433 4.205 0 50 DIAA C[C@@H]1CCC[C@H](CNC(=O)c2cc(O)nc(-c3ccccc3)c2)C1 1875336819 ICHLHZPSJRGIRW-CABCVRRESA-N 324.424 4.010 0 50 DIAA Cc1cc2cc(CN[C@@H](c3cncc(F)c3)C3CC3)ccc2n1C 2325787817 YOUPPSFLENPWFZ-HXUWFJFHSA-N 323.415 4.262 0 50 DIAA CC(=O)[C@H](C)Sc1ncnc2sc(-c3ccccc3)cc12 132289 SVVVJPNQJSCVSG-NSHDSACASA-N 314.435 4.428 0 50 DIAA Cc1c(Cl)cccc1NC(=S)NCCc1ccccc1 307460 JOJVJGDOEVRLMI-UHFFFAOYSA-N 304.846 4.178 0 50 DIAA CCCCn1c([C@H](C)NC(=O)C(C)(C)C)nc2ccccc21 2601748 NWFQNMZHWWZLOE-ZDUSSCGKSA-N 301.434 4.060 0 50 DIAA Cc1ccc(O[C@H](C)C(=O)Nc2ccc3c(c2)CCC3)cc1C 2759990 HMYHJBFCJDSYRL-OAHLLOKOSA-N 309.409 4.198 0 50 DIAA CCCCOC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1 2816400 HVZDVSHKBZYGFC-UHFFFAOYSA-N 311.381 4.204 0 50 DIAA COc1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1 2879527 ZGSWAGIYEILKIJ-UHFFFAOYSA-N 311.312 4.347 0 50 DIAA C[C@@H](CCc1ccccc1)NC(=O)c1c(F)cccc1Cl 12383455 WHCNQWUUNVANSU-LBPRGKRZSA-N 305.780 4.230 0 50 DIAA c1ccc2cc(OCCCCCCN3CCOCC3)ccc2c1 23115520 KKJSEDWYDOTNRZ-UHFFFAOYSA-N 313.441 4.111 0 50 DIAA OC1=Nc2c(ncn2-c2ccccc2)[C@H](c2ccccc2F)C1 31820484 LERVGWIQUBUPDZ-AWEZNQCLSA-N 307.328 4.135 0 50 DIAA c1ccc2c(NC3CCCC3)nc(Nc3ccncc3)nc2c1 41152207 OSPJPUOPPMACFZ-UHFFFAOYSA-N 305.385 4.123 0 50 DIAA C[C@H](Nc1cccc(C[S@@](C)=O)c1)c1ccc(F)cc1F 170592783 AMWIJYVHPIIGFY-WIUDPPPLSA-N 309.381 4.016 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)c1ccc(-n2cccc2)nc1 170657035 KFRHAEVWCCSSGZ-UHFFFAOYSA-N 311.772 4.086 0 50 DIAA C[C@H](c1ccon1)N(C)Cc1ccc2cccc(Cl)c2n1 216252538 ZFGUTBFYNNXSKO-LLVKDONJSA-N 301.777 4.069 0 50 DIAA COc1cc(CSC[C@H](OC(C)C)c2ccccc2)on1 902397346 WBQOBQKAZMHTEW-HNNXBMFYSA-N 307.415 4.083 0 50 DIAA O=C(Nc1nc2ccccc2s1)c1c(F)cccc1Cl 75884 DYGYGSRIVNBSKX-UHFFFAOYSA-N 306.749 4.341 0 50 DIAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccco1 106500 YVAABBIEUQFOLE-UHFFFAOYSA-N 304.305 4.340 0 50 DIAA CC(C)(C)c1cc(Br)cc(Br)c1O 120455 KSURDFVRHGKTAA-UHFFFAOYSA-N 308.013 4.215 0 50 DIAA Cc1ccc(Nc2cc(C)nc(NCc3ccccc3)n2)cc1 123007 VFSDCNHNLSFZJR-UHFFFAOYSA-N 304.397 4.449 0 50 DIAA COc1ccc(C)cc1NC(=O)COc1ccc(C(C)C)cc1 303503 CWQWHHQGCMJVDX-UHFFFAOYSA-N 313.397 4.145 0 50 DIAA COc1ccccc1OC(=O)/C=C/c1cccc2ccccc12 306430 GMSLDDDMPPEZLN-BUHFOSPRSA-N 304.345 4.467 0 50 DIAA CCSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O 368512 HWAJLYPZGMFAGR-UHFFFAOYSA-N 318.467 4.284 0 50 DIAA CC[C@H](NC(=O)c1ccc(Br)cc1)c1ccccc1 472079 ZKMKEHVMSHXRIL-HNNXBMFYSA-N 318.214 4.330 0 50 DIAA C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCCc2ccccc21 476343 LXJKAROINBEQHT-CYBMUJFWSA-N 315.800 4.087 0 50 DIAA COc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1OC 6741992 JBDRQJWFBNKRPY-UHFFFAOYSA-N 320.776 4.310 0 50 DIAA C/C(=C\c1ccccc1)[C@@H]1CC(=O)Nc2n[nH]c(C3CCC3)c21 65384152 FTXSQCCSDSXRIH-PABFRNLHSA-N 307.397 4.207 0 50 DIAA CC(=O)Nc1ccc(C)cc1NC(=O)CCC1CCCCC1 68026354 QTBHRPXUNINBTD-UHFFFAOYSA-N 302.418 4.252 0 50 DIAA Cc1nc(N[C@H](C)c2ncc[nH]2)c2c(CC(C)C)csc2n1 170616215 KGRIHVDQZPIYAA-SNVBAGLBSA-N 315.446 4.094 0 50 DIAA CC(=O)Nc1ccccc1-c1noc(-c2cc(C)sc2C)n1 253418920 DZJGKCPWYBGCAF-UHFFFAOYSA-N 313.382 4.040 0 50 DIAA Cc1nn(C(F)F)cc1-c1cccc([C@@H](C)N2CCCC2)c1 426431412 VNYLFDLLRXIQRC-CYBMUJFWSA-N 305.372 4.410 0 50 DIAA c1ccc(C[C@@H]2CCN2Cc2nnc(-c3ccccc3)s2)cc1 464682469 SAEWICRWXVCXCC-KRWDZBQOSA-N 321.449 4.022 0 50 DIAA CCCC[C@H](NC(=O)C1(c2ccccc2)CC1)c1cccnc1 822830895 DYCQFPWVWWTWKZ-SFHVURJKSA-N 308.425 4.161 0 50 DIAA CN(C)[C@H]1CCCN(c2nc3cc(C(C)(C)C)ccc3o2)CC1 1857677249 SWCKZYQAOCVKCY-HNNXBMFYSA-N 315.461 4.046 0 50 DIAA Cc1nnc(N2Cc3ccccc3[C@H](c3cccs3)C2)s1 1875310652 XNFLSMFLYLWGAW-CQSZACIVSA-N 313.451 4.060 0 50 DIAA CC1(C)CC[C@@](CO)(NCc2cccc(CC3CCC3)c2)C1 2325841831 HLFAJWBEOFBVEV-HXUWFJFHSA-N 301.474 4.060 0 50 DIAA O=C(NCCCCc1ccccc1)c1cnoc1-c1ccccc1 2325842816 JEGSHZRGQAULQQ-UHFFFAOYSA-N 320.392 4.094 0 50 DIAA COc1ccc(Oc2ccc3[nH]c4c(c3c2)CCCC4=O)cc1 131463 WFHOYHJPAWBHSI-UHFFFAOYSA-N 307.349 4.488 0 50 DIAA O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1c1cccnc1 205583 FPIAKZZBWRIKMY-MRXNPFEDSA-N 317.339 4.119 0 50 DIAA CC(C)(C)c1cn2c3ccccc3n(CCN3CCCCC3)c2n1 299136 MURSQCPLOHCLID-UHFFFAOYSA-N 324.472 4.072 0 50 DIAA Cc1ccccc1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1 482477 RCHDZDKIADLIOD-UHFFFAOYSA-N 323.175 4.342 0 50 DIAA COc1c(Cl)cc(-c2nc3ccccc3c(=O)o2)cc1Cl 1065044 ZJNKNRSQAFGLJI-UHFFFAOYSA-N 322.147 4.170 0 50 DIAA COC(=O)c1sccc1OCc1ccc(C(C)(C)C)cc1 1396988 LKKXPHJSDLRQPF-UHFFFAOYSA-N 304.411 4.411 0 50 DIAA COc1ccccc1OCCOc1cc(C)c(Cl)c(C)c1 2985117 ZGZGJMTXJSNRIW-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA O=C(Cc1ccccc1)Nc1ccccc1Cc1ccccc1 3473597 DLPPRUOKURBWFD-UHFFFAOYSA-N 301.389 4.459 0 50 DIAA Oc1cccc2ccc(/C=C/c3ccc(Br)o3)nc12 4302852 RRYICKYBPXYLCQ-VOTSOKGWSA-N 316.154 4.466 0 50 DIAA CC1=NN(c2nc3ccccc3s2)C(=O)[C@@H]1CCC(C)C 4811038 BBMKLTTYCHIKTJ-GFCCVEGCSA-N 301.415 4.071 0 50 DIAA CCN(C(=O)CSc1ccc2ccccc2n1)c1ccccc1 11907491 MIDUAHOHTCNZRL-UHFFFAOYSA-N 322.433 4.380 0 50 DIAA CC(C)c1nc2cc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)ccc2o1 12753750 XDTVFSXGARRXOO-JKSUJKDBSA-N 320.392 4.237 0 50 DIAA COc1ccc(Cl)cc1NC(=S)Nc1ccccc1C 13496981 NSPRWLFSLQVCCC-UHFFFAOYSA-N 306.818 4.466 0 50 DIAA CCN(Cc1ccncc1)Cc1nc(-c2cccc(C)c2)oc1C 19222348 DDNJEESHIBXNHX-UHFFFAOYSA-N 321.424 4.376 0 50 DIAA CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2F)no1 20468014 CJURHUGWZFJMJP-UHFFFAOYSA-N 311.744 4.409 0 50 DIAA CCOP(=O)(Cc1cccc(Br)c1)OCC 86036917 KVNNRCDDRDXWIW-UHFFFAOYSA-N 307.124 4.215 0 50 DIAA in-vitro CC(C)OC1CCC(NC(=O)N(C)C2CCC(C)(C)CC2)CC1 152060852 PASVFQAMTVURMA-UHFFFAOYSA-N 324.509 4.333 0 50 DIAA CN(Cc1ccc(Cl)cc1Cl)Cc1cncn1C1CC1 244795906 RPOMCQZVPOAFDP-UHFFFAOYSA-N 310.228 4.157 0 50 DIAA CCc1ccc([C@@H](O)CN[C@H](C)c2ccc3cnccc3c2)cc1 1875338884 PGSAVRLZBSJVCI-VFNWGFHPSA-N 320.436 4.181 0 50 DIAA c1cc(Cn2ccnc2)cc(-c2cnc(N3CCCCC3)s2)c1 2325790556 UXZQYCYFIKYTQR-UHFFFAOYSA-N 324.453 4.045 0 50 DIAA CCOc1ccccc1N1CCN(Cc2cc(C)ccc2C)CC1 238810 XDYFHUPVRGUSOX-UHFFFAOYSA-N 324.468 4.024 0 50 DIAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(Cl)cc1 238999 WOCRPQALAZOIFS-UHFFFAOYSA-N 316.209 4.103 0 50 DIAA COc1ccc(-c2cc(=O)oc3cc(OC(C)C)ccc23)cc1 307795 IQZVNQGJSYGWQY-UHFFFAOYSA-N 310.349 4.256 0 50 DIAA biogenic CCc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1 456382 YNEASBNLQJMOOU-UHFFFAOYSA-N 318.214 4.193 0 50 DIAA O=c1c2c3c(sc2[nH]c(=S)n1C1CCCCC1)CCC3 2586364 CMNFIEKHTNWCFD-UHFFFAOYSA-N 306.456 4.114 0 50 DIAA O=C(/C=C/c1ccccc1)NCCSc1ccc(Cl)cc1 2978952 VTKXVTOIYVSNRZ-IZZDOVSWSA-N 317.841 4.262 0 50 DIAA Cc1cc(C)c2c(CCCC(=O)O)c(-c3ccccn3)[nH]c2c1 4137069 WJCIFYHIYJSTIL-UHFFFAOYSA-N 308.381 4.254 0 50 DIAA CC(C)c1ccc(-n2c(S)nnc2CCc2ccccc2)cc1 6387277 RJVONXVOHTUKDD-UHFFFAOYSA-N 323.465 4.465 0 50 DIAA CC(C)c1cc(C2CCN(C/C=C/c3ccccc3)CC2)n[nH]1 67908262 HCSRKSWJJPMVSN-RMKNXTFCSA-N 309.457 4.426 0 50 DIAA CC1(C)CCC(C)(C)c2cc(C(=O)O)c(Br)cc21 141407495 WDRRXCGXEWRUHS-UHFFFAOYSA-N 311.219 4.496 0 50 DIAA Fc1ccccc1C[n+]1cccc(-c2nc3ccccc3s2)c1 226308025 ATPKKVSLHXJGGY-UHFFFAOYSA-N 321.400 4.438 0 50 DIAA C[C@H]1CC[C@@H](C)N1[C@H]1CCCN(c2nccc3ccsc23)C1 328592726 VMCMSPDJZKDULC-LZWOXQAQSA-N 315.486 4.138 0 50 DIAA CC(C)(CCc1ccccc1)NC(=O)Nc1ccc2n[nH]cc2c1 1776002329 DEGVQSMFRZFZBT-UHFFFAOYSA-N 322.412 4.096 0 50 DIAA CCOc1ccc(Cl)cc1NCc1nc(C(C)(C)C)no1 1875253822 RILZOWXLHVMVTB-UHFFFAOYSA-N 309.797 4.031 0 50 DIAA CCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 186107 OZDRURGXEDBMQV-UHFFFAOYSA-N 308.337 4.034 0 50 DIAA Cc1cc(O)c(NC(=O)c2ccc(Br)cc2)cc1C 330819 QINTYDFZSLPFNC-UHFFFAOYSA-N 320.186 4.024 0 50 DIAA CC(C)=C1C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 468138 UZNZVIMZFZOUGN-UHFFFAOYSA-N 308.406 4.119 0 50 DIAA O=C(c1cc(Br)ccc1Cl)N1CCCCCC1 621229 MXFHRFDVSJMHHG-UHFFFAOYSA-N 316.626 4.119 0 50 DIAA CC(=O)N1c2ccccc2C[C@H](N2CCCCC2)c2ccccc21 5480927 LGRLWLTYDLWDCA-NRFANRHFSA-N 320.436 4.454 0 50 DIAA Cc1ccccc1CCN1CCC[C@@H](CN(C)CC(C)(C)C)C1 11767897 PKHJDEZZQLFRPM-IBGZPJMESA-N 316.533 4.227 0 50 DIAA O=C(NCCCCc1ccccc1)Nc1ccc2c(c1)CCC2 20522033 IYPDOMJMDFRWFK-UHFFFAOYSA-N 308.425 4.320 0 50 DIAA C[C@H](O)c1ccc(OCc2ccc(Br)cc2)cc1 35626375 OIGPPXOKVMARNW-NSHDSACASA-N 307.187 4.081 0 50 DIAA Cc1oc(-c2cccs2)nc1-c1nccn1Cc1ccccn1 67541271 KKJUAMWKUBGTJT-UHFFFAOYSA-N 322.393 4.018 0 50 DIAA C[C@@H](c1nccs1)n1ccnc1-c1cc(-c2ccccc2)no1 67820308 YBMQTWYXAWOBGC-LBPRGKRZSA-N 322.393 4.271 0 50 DIAA CCC1(CC)CCN(C(=O)c2cccc(CCC(C)(C)O)c2)C1 72478423 LRQFBEQBZTYYHW-UHFFFAOYSA-N 317.473 4.042 0 50 DIAA Cc1nc([C@H](C)N(C)C(=O)c2ccc(Cl)s2)c(C)s1 82108745 NCDHNVDZSYTLPR-ZETCQYMHSA-N 314.863 4.308 0 50 DIAA Cc1ccc(-c2nnc(COCc3ccc(Cl)cc3)o2)cc1 170604734 CXMPDRKPMDLZTA-UHFFFAOYSA-N 314.772 4.415 0 50 DIAA CC(C)(C)n1nc(C(=O)Nc2cccnc2C2CC2)cc1C1CC1 1355163414 AXWIZEXJIXMJIP-UHFFFAOYSA-N 324.428 4.040 0 50 DIAA NC[C@H]1CCC[C@@H](n2ccnc2-c2ccc(F)c(Cl)c2)C1 1857671586 JNPFRROOUIMJMA-WCQYABFASA-N 307.800 4.033 0 50 DIAA Cc1[nH]c2ccc(CN[C@H](C)c3cnc(Cl)n3C)cc2c1C 2325763210 GQDOCOZSSMZRSM-GFCCVEGCSA-N 316.836 4.022 0 50 DIAA COc1ccc(Cl)cc1NC(=O)C[C@H](C)c1ccccc1 304082 JPXPUXXVYZLUGN-LBPRGKRZSA-N 303.789 4.481 0 50 DIAA O=C(Cc1coc2ccc3ccccc3c12)Nc1cccnc1 351954 NKXHQPWLOMSSAB-UHFFFAOYSA-N 302.333 4.162 0 50 DIAA Cc1cc(C)cc(NC(=O)COc2ccc3ccccc3c2)c1 447104 CSFJSYNFEFQPKZ-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA CCNCc1cc(Cl)c(OCc2ccccc2)c(OCC)c1 2741225 UDHRPRPURNIQMQ-UHFFFAOYSA-N 319.832 4.427 0 50 DIAA COc1cc2c(cc1NC(=O)c1ccco1)oc1ccccc12 3517101 MLUOXCSWRSCYDG-UHFFFAOYSA-N 307.305 4.440 0 50 DIAA CC1=C(C)C[C@@H](C(=O)Nc2cccc3ccccc23)[C@@H](C(=O)O)C1 4702079 KLMGMFWVIBKJKG-SJORKVTESA-N 323.392 4.226 0 50 DIAA COc1cc2c(cc1NC(=O)C(F)(F)F)oc1ccccc12 5027182 YOODCPKHKNZUOA-UHFFFAOYSA-N 309.243 4.095 0 50 DIAA CCn1c(-c2ccc(Oc3cnccn3)cc2)nc2ccccc21 174893510 SXGKNLLOCWRGCJ-UHFFFAOYSA-N 316.364 4.306 0 50 DIAA Cc1cc(C)n(Cc2ccc(-c3cccc4cnccc34)nc2)n1 215896329 NZPCZIOVSRGNNC-UHFFFAOYSA-N 314.392 4.158 0 50 DIAA C[C@@H]1C[C@H]1C(=O)Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2 229692862 QCCFWKHNQFQVBQ-KWCYVHTRSA-N 312.438 4.010 0 50 DIAA CCc1ccc([C@@H]2CCCN(Cc3cccc(C(=O)O)c3)C2)cc1 263385463 CSDBHOPPDIKCMS-HXUWFJFHSA-N 323.436 4.327 0 50 DIAA CCN1/C(=C/C2=CC(=[N+]3CCCCC3)CCC2)Oc2ccccc21 685944322 KBSHFTHSMONCTR-UHFFFAOYSA-N 323.460 4.494 0 50 DIAA O=C(O)CCCN(Cc1ccccc1Cl)C[C@H]1C[C@@H]2C[C@@H]2C1 1616036662 ZIETUMJTVMKCMD-RBVVOMGSSA-N 321.848 4.053 0 50 DIAA COc1cc(Nc2nsc3nc(C)cc(C)c23)cc(OC)c1 2100473785 ZMBCFMFVYKGHDE-UHFFFAOYSA-N 315.398 4.069 0 50 DIAA O=S(=O)(c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 44167 REOIMNCJSXYMPK-UHFFFAOYSA-N 312.365 4.326 0 50 DIAA CCOc1ccccc1-c1csc(NC(=O)c2ccccc2)n1 151142 WPFJQNNKHJVAFE-UHFFFAOYSA-N 324.405 4.461 0 50 DIAA COc1ccccc1/C=C/C(=O)N1CCC[C@H](c2ccccc2)C1 177802 SVFPOOZIQQKCKN-KQDNUWKFSA-N 321.420 4.115 0 50 DIAA O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc(F)cc2)on1 423587 HJRXCCRFVHDKPC-UHFFFAOYSA-N 316.719 4.386 0 50 DIAA CCOc1cccc2sc(NC(=O)c3ccccc3F)nc12 432192 KDMNSRFRBGCKEJ-UHFFFAOYSA-N 316.357 4.086 0 50 DIAA Cc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2)o1 442912 WYRRQBCYUXVINB-CMDGGOBGSA-N 306.159 4.002 0 50 DIAA CC[C@@H]1CCCCN1C(=O)c1c(F)c(F)cc(C)c1Cl 464815 PUDJGKIXEJVENI-SNVBAGLBSA-N 301.764 4.331 0 50 DIAA C[C@@H](O)c1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1 572492 XPIZHVSXWQEOSV-CQSZACIVSA-N 308.425 4.435 0 50 DIAA CCCCSc1ccc(-n2cnc3ccccc3c2=O)cc1 2479644 YHKYMXGRFCJUDD-UHFFFAOYSA-N 310.422 4.278 0 50 DIAA CC[C@H](NC(=O)c1oc2ccc(C)cc2c1C)c1ccncc1 12308484 UQRZWCNEZJWQFJ-INIZCTEOSA-N 308.381 4.326 0 50 DIAA Cc1ccc(O)c(NC(=S)Nc2cccc(Cl)c2C)c1 17031450 XPKPBZJWUVKKRY-UHFFFAOYSA-N 306.818 4.471 0 50 DIAA C[C@@H]1[C@H]2CCCN2CCN1Cc1cccc(Oc2ccccc2)c1 22078291 LNEOUCDXRBFVTR-DYESRHJHSA-N 322.452 4.147 0 50 DIAA Cc1cc(C)c(CNCc2c[nH]nc2-c2ccc(F)cc2)c(C)c1 55344750 FSMLFDRWMZXHMM-UHFFFAOYSA-N 323.415 4.431 0 50 DIAA O=C(C[C@H]1CCCO1)Nc1cc(Cl)ccc1OCC1CCC1 189942636 NCVQTEJAQUCOQK-CQSZACIVSA-N 323.820 4.027 0 50 DIAA c1ccc(-c2nc(COc3ccc([C@H]4CCOC4)cc3)co2)cc1 190305657 YWBJYRSFCWWGFT-KRWDZBQOSA-N 321.376 4.425 0 50 DIAA Cc1nc(CC2CC2)sc1C(=O)N1CCC[C@H]1C1CCCC1 190917198 BAIBUEGDGFCTQR-HNNXBMFYSA-N 318.486 4.199 0 50 DIAA Cc1cccc(O[C@H](C)C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1 241171061 KDXPRDVRXSGOII-MXHNKVEKSA-N 315.457 4.093 0 50 DIAA C[C@@H]1Oc2ccccc2[C@@H]1NC(=O)Nc1ccsc1Cl 377546704 YESJAUYJBLLVHD-QPUJVOFHSA-N 308.790 4.045 0 50 DIAA Cc1ccccc1[C@H](CC(C)C)NC[C@H](CO)Cc1ccco1 2325744553 FVLPXQYKBKRCFR-XLIONFOSSA-N 315.457 4.116 0 50 DIAA CCC[C@H](NC[C@H](CO)Cc1ccccc1C)C1CCCC1 2325842242 SCAYHLJCGHWAMQ-XLIONFOSSA-N 303.490 4.095 0 50 DIAA Cc1cc(Cl)ccc1-c1ccc(Cn2cc(CO)cn2)cc1 2325843952 UNGLDJVVKSPUOD-UHFFFAOYSA-N 312.800 4.053 0 50 DIAA Clc1ccc(OCCCCN=c2cc[nH]cc2Cl)cc1 2325873270 APFLIVQSWITURW-UHFFFAOYSA-N 311.212 4.081 0 50 DIAA Cc1c(Cl)cccc1-c1ccc(C(=O)NCc2ccco2)o1 170847 OSEKGZNSOVYQRD-UHFFFAOYSA-N 315.756 4.431 0 50 DIAA O=C1c2ccccc2N[C@@H](c2cccc(O)c2)N1c1ccccc1 183491 VKEATZROJSMVBC-LJQANCHMSA-N 316.360 4.163 0 50 DIAA CCOc1ccccc1NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1 465047 NKFGRIBPQTWVQO-OAHLLOKOSA-N 313.397 4.108 0 50 DIAA Cc1ccc(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)cc1 1596312 SUCZYFLKGVGAFM-UHFFFAOYSA-N 304.411 4.060 0 50 DIAA CCCOc1ccccc1NCC(=O)Nc1ccc(CC)cc1 1911486 UVRXGMAEIXBHBP-UHFFFAOYSA-N 312.413 4.088 0 50 DIAA CCC[C@@H](C)NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2773736 HQPJVGJCWARKBZ-ZJUUUORDSA-N 304.217 4.066 0 50 DIAA CCCCc1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1 2807377 WUUIVSWBGBAEIA-UHFFFAOYSA-N 313.397 4.299 0 50 DIAA O=C(Nc1ccccc1)c1cc2cc(Br)ccc2o1 4867752 PIGSLHWSPLAAGX-UHFFFAOYSA-N 316.154 4.448 0 50 DIAA CC[C@@H](C)c1ccccc1O[C@H](C)C(=O)Nc1nccs1 9867753 FPDPYOWVXBFXKQ-VXGBXAGGSA-N 304.415 4.063 0 50 DIAA Cc1cc(CCC(=O)Nc2cc3[nH]ncc3cc2C)c(C)s1 153996349 DMXBQEJRRCSOBQ-UHFFFAOYSA-N 313.426 4.121 0 50 DIAA C[C@@H](CC(=O)Nc1c[nH]nc1-c1ccccn1)C1CCCCC1 155576309 DTMGIEXNNNEZRK-ZDUSSCGKSA-N 312.417 4.017 0 50 DIAA Cc1nc(C(=O)Nc2sccc2C(=O)C(C)(C)C)c(C)s1 179271022 SYOOJWMHNCJSBM-UHFFFAOYSA-N 322.455 4.303 0 50 DIAA CC(C)OC1CC(Nc2cccc(OCc3cccnc3)c2)C1 189466698 UXKXNBBVXFKXQP-UHFFFAOYSA-N 312.413 4.029 0 50 DIAA Cc1ccnc(C[C@@H](C)N(C)Cc2cc(-c3ccccc3)no2)c1 216033393 ONRWTDBJTHHFKA-MRXNPFEDSA-N 321.424 4.108 0 50 DIAA CC[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2[C@H](CC)c2ccccc2)O1 252675875 VIHFLBGQHIWGED-AKHDSKFASA-N 315.457 4.129 0 50 DIAA CC1=CC[C@H]2CN(C(=O)c3ccc(N4CCCCC4)cc3)C[C@H]2C1 1074643776 ACGIWNSVNARDFX-RBUKOAKNSA-N 324.468 4.105 0 50 DIAA CC(=O)N(C)[C@H](c1ccccc1)c1ccccc1Br 1288523385 LBZYLMVDEOUCAF-MRXNPFEDSA-N 318.214 4.017 0 50 DIAA CC[C@@]1(C)CCCN(C(=O)c2cc(C)c(Br)o2)C1 1465405580 DXFAQJURCKHCRJ-AWEZNQCLSA-N 314.223 4.003 0 50 DIAA OC1([C@H]2CCCN2Cc2ccc(-c3ccc(Cl)cc3)o2)CC1 1772806507 YYDGGCFGZXVURP-QGZVFWFLSA-N 317.816 4.089 0 50 DIAA CCc1nc(C[C@@H]2C[C@H]2C2CC2)n(-c2ccc(Cl)cc2)n1 1875347707 CULPZNILWFZYBL-WFASDCNBSA-N 301.821 4.072 0 50 DIAA Cc1nc2c(Cl)cc(Cl)cc2c(=O)n1-c1ccccc1F 229148 MAMRGMODZZGBOY-UHFFFAOYSA-N 323.154 4.140 0 50 DIAA CCCCOc1ccc(CNC[C@@H]2CCOC(C)(C)C2)cc1 4181403 YDHKFRBGUOGGQN-QGZVFWFLSA-N 305.462 4.160 0 50 DIAA Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1 4747752 LILIWWFBJKBUCO-UHFFFAOYSA-N 309.365 4.035 0 50 DIAA in-vitro O=c1[nH]c(SCc2ccc(F)cc2Cl)nc2ccccc12 8770882 CZBLKRRMHQAHOR-UHFFFAOYSA-N 320.776 4.008 0 50 DIAA CC(C)c1noc([C@H](C)N[C@H](C)Cc2ccc(Cl)cc2)n1 20515134 UXVQOURBLIWGRB-NEPJUHHUSA-N 307.825 4.128 0 50 DIAA C[C@H](c1cccc(-c2ccc(Cn3ccnc3)cc2)c1)N(C)C 65382021 GLJFTDFQZXKMLD-MRXNPFEDSA-N 305.425 4.221 0 50 DIAA O=C(CCc1ccccc1)[C@@H]1CCCN(Cc2cccs2)C1 72472950 YXRRZVOYFBTKHT-QGZVFWFLSA-N 313.466 4.162 0 50 DIAA Cc1ccccc1[C@H]1CCCN(C(=O)c2cccc(N(C)C)c2)C1 77344153 QOXAQZDBHLSHHD-SFHVURJKSA-N 322.452 4.081 0 50 DIAA C[C@H](CCNc1cccc(C[S@@](C)=O)c1)c1ccccc1 194158309 KSZOQZODLVGVSG-QVKFZJNVSA-N 301.455 4.171 0 50 DIAA Cn1c(N2CCCCC2)c2c3c(cccc31)C(=O)c1ccccc1-2 230874959 JBAHCCLFRNMVBT-UHFFFAOYSA-N 316.404 4.380 0 50 DIAA C[C@H]1CCN(C(=O)Nc2cncc(F)c2)CC12CCCCC2 439611677 GTEKKJNZYZXLRU-ZDUSSCGKSA-N 305.397 4.045 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(Cc1ccc(C)c3ncccc13)C2 1704337519 VFSKOIJNUIDLSC-CTNGQTDRSA-N 324.468 4.324 0 50 DIAA Cc1ccc(-c2cc(NC(=O)[C@H]3C[C@H]3c3cccs3)on2)cc1 1857798372 BLQVHRLPRTWYNY-KGLIPLIRSA-N 324.405 4.454 0 50 DIAA O=C(O)c1c2c(nc3ccccc13)CC[C@@H](c1ccccc1)C2 89205 FFIYNTUPTKLZMH-CQSZACIVSA-N 303.361 4.206 0 50 DIAA COc1ccc(Br)cc1CN[C@@H]1CCCC[C@@H]1C 183652 UKLQDVAMCDQMPL-SMDDNHRTSA-N 312.251 4.126 0 50 DIAA Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3o2)c1 242077 MVZGQAKDBSWVGZ-UHFFFAOYSA-N 312.394 4.175 0 50 DIAA O=C(Oc1ccc(-c2cn3ccccc3n2)cc1)c1ccccc1 616245 HYNHSBOIHJBFSP-UHFFFAOYSA-N 314.344 4.221 0 50 DIAA Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)cs1 1054124 HBOBPKDITQEZSG-UHFFFAOYSA-N 307.444 4.208 0 50 DIAA aggregator COc1cc(C=O)ccc1OC(=O)Nc1cccc(Cl)c1C 1741587 ZZZDNZMYAFVERU-UHFFFAOYSA-N 319.744 4.080 0 50 DIAA CCOc1ccccc1OCCCOc1ccccc1OCC 2930813 JSUXCBSSFKLMKE-UHFFFAOYSA-N 316.397 4.332 0 50 DIAA CC[C@@H](C)C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 4807644 PTKURJIIINZOBU-CYBMUJFWSA-N 321.380 4.388 0 50 DIAA CCOC(=O)c1csc(-c2ccc(Cl)cc2Cl)n1 16678746 XJSLIJXHNXGMOL-UHFFFAOYSA-N 302.182 4.294 0 50 DIAA in-vitro Cc1cccnc1CN1CCCC[C@@H]1c1ccc(CN(C)C)cc1 72173876 JFOFKHPWNLWPAM-OAQYLSRUSA-N 323.484 4.179 0 50 DIAA CCc1cccc(NC(=O)N2CCCC[C@H]2CCCOC)c1 77454945 VJNFHDNEDDZKDO-KRWDZBQOSA-N 304.434 4.062 0 50 DIAA CC(=O)c1c(Cl)ccc(Br)c1C(F)(F)F 263622852 BKRIELLJVDFSIR-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Cn1cc(C(F)(F)F)cc(Sc2ccc(Cl)cc2)c1=O 263622856 BLSRSTWKJXIIHI-UHFFFAOYSA-N 319.735 4.209 0 50 DIAA C[C@@H]1CC[C@H](C(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)O1 888120576 RCTHIBIMECBDCZ-CXAGYDPISA-N 320.392 4.341 0 50 DIAA Cc1cccc(Cl)c1CNCCCn1ccnc1C(C)C 952980188 VVTQIHCSEIVVAG-UHFFFAOYSA-N 305.853 4.148 0 50 DIAA COc1ccccc1NC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C 42008 NFBQBJNPBOTHQI-NOZJJQNGSA-N 314.212 4.225 0 50 DIAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccco1 181517 MECWWAXYJSIBLW-UHFFFAOYSA-N 319.320 4.044 0 50 DIAA CCOc1ccc(NC(=O)c2ccc(Br)cc2)cc1 293208 QXINMQAWNKZCTR-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA CCc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 318738 RFMVNMQEPFDTBN-UHFFFAOYSA-N 311.406 4.203 0 50 DIAA CC(=O)Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 435111 DCERWKFTIWRLRC-UHFFFAOYSA-N 301.349 4.342 0 50 DIAA CCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2)cc1 2069581 VEMYAKAAROZMSI-UHFFFAOYSA-N 310.397 4.376 0 50 DIAA CCCNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2314341 DSMUWWMAZBAIGT-UHFFFAOYSA-N 313.184 4.097 0 50 DIAA O[C@@H](CSc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 4418320 YCJGMNBFEGRPTA-AWEZNQCLSA-N 304.802 4.042 0 50 DIAA Cc1ccc(SCC(=O)Nc2ccccc2OC(F)F)cc1 4842319 DUWPCKAVOVJNAY-UHFFFAOYSA-N 323.364 4.327 0 50 DIAA Cc1ccccc1-n1ncc([C@@H](C)NC(=O)C2=CCCCC2)c1C 12706833 GTOAWMCEAQNSGX-OAHLLOKOSA-N 323.440 4.167 0 50 DIAA COc1ccc([C@H](O)C[C@@H](O)c2ccc(C(C)(C)C)cc2)cc1 77028338 GTIRDWBOUTYFQO-RTBURBONSA-N 314.425 4.150 0 50 DIAA Oc1cccc(SCc2csc(-c3ccccn3)n2)c1 130929238 TWQWWPGIFLIKNC-UHFFFAOYSA-N 300.408 4.203 0 50 DIAA c1cnc2ccc(OCc3csc([C@H]4CCCO4)n3)cc2c1 153170624 UJGXZWMFSPKZSS-MRXNPFEDSA-N 312.394 4.122 0 50 DIAA CCc1nc2cc(NC(=O)c3ccc4ncsc4c3)ccc2o1 194255371 OLMMCJJSNXEZJU-UHFFFAOYSA-N 323.377 4.252 0 50 DIAA FC(F)(F)c1ccnc(N2CCCC[C@H]2c2ccccc2)n1 225603217 DJCPQHLUDVLFSU-ZDUSSCGKSA-N 307.319 4.227 0 50 DIAA O=c1[nH]c2c(s1)C1(CCCCC1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 238937479 VUMGPIOQOVMRQU-FIQHERPVSA-N 307.484 4.159 0 50 DIAA CC(C)c1nccc(CN[C@H](C)CC(C)(C)c2ccccc2)n1 1506400060 LTGWZKGJUITMRN-MRXNPFEDSA-N 311.473 4.446 0 50 DIAA Cn1nc(COc2cc3ccccc3nc2C2CC2)cc1Cl 2325819845 RVIMANMGCSLSKE-UHFFFAOYSA-N 313.788 4.078 0 50 DIAA CN(C(=O)Nc1ccc(Br)cc1)c1ccccc1 51580 PUKRAPYHYPKWAP-UHFFFAOYSA-N 305.175 4.117 0 50 DIAA CC[C@H](C(=O)Nc1nnc(C(C)(C)CC)s1)c1ccccc1 2789287 GGTYCEODEFVWQL-ZDUSSCGKSA-N 317.458 4.358 0 50 DIAA Cc1ccc(C2=NNC(=O)/C(=C\c3ccc(Cl)cc3)C2)c(C)c1 5793497 CNVCWTMSNTYXET-GDNBJRDFSA-N 324.811 4.264 0 50 DIAA CCCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1C 6934823 SUMVVAGHWIXKSN-UHFFFAOYSA-N 323.439 4.246 0 50 DIAA COc1ccc(C[C@@H](C)NCCC2=CCCCC2)cc1OC 12383598 ZBGAECRVLFXUHD-OAHLLOKOSA-N 303.446 4.115 0 50 DIAA Cc1ccc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)o1 12576588 PSMKLRGHGIWZSP-OAHLLOKOSA-N 317.816 4.336 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)Nc2cccc(C(F)(F)F)n2)C1(C)C 170616308 YQMIBTAFOBTNQP-ZWNOBZJWSA-N 312.335 4.277 0 50 DIAA CC[C@@H]1CCCCCN1C(=O)NC[C@@H]1CCCO[C@@H]1C(C)(C)C 170635695 ANPREKXQZULBIR-BBWFWOEESA-N 324.509 4.192 0 50 DIAA CCO[C@H]1C[C@H](N(C)C(=O)CC2=CCCCC2)C12CCCC2 170636787 LKIJCCAINFLVIQ-IRXDYDNUSA-N 305.462 4.073 0 50 DIAA Cc1ccc([C@H](NC(=O)N2CCCCCC2)c2ccncc2)cc1 426423358 JBCFJFPMVBUKGZ-IBGZPJMESA-N 323.440 4.065 0 50 DIAA C[C@@H]1CCC[C@@H](CNC(=O)c2cc(O)nc(-c3ccccc3)c2)C1 1875336825 ICHLHZPSJRGIRW-HUUCEWRRSA-N 324.424 4.010 0 50 DIAA Cc1cccc(OCC(=O)Nc2ccccc2C(F)(F)F)c1 341702 QJTYLPXWLRAEBQ-UHFFFAOYSA-N 309.287 4.031 0 50 DIAA COC(=O)[C@@H](C)Oc1cc(-c2ccccc2)c2ccccc2c1 466329 SDXJDCTZWKEZPC-CQSZACIVSA-N 306.361 4.447 0 50 DIAA COc1ccccc1NC(=O)COc1cc(C)ccc1C(C)C 570219 QNQCRRFQASWRSQ-UHFFFAOYSA-N 313.397 4.145 0 50 DIAA Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc21 617069 KXUGIHWTDMUKPG-UHFFFAOYSA-N 316.813 4.202 0 50 DIAA O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cn1 1002848 VQZUWUMKYZMARD-UHFFFAOYSA-N 315.587 4.223 0 50 DIAA Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(F)c(Cl)c1 1064831 MGJDDEQSMZOVAK-LLVKDONJSA-N 307.752 4.194 0 50 DIAA O=C(Nc1ccc(F)cc1)Nc1nnc(C2CCCCC2)s1 1282587 KTYCKMOWSKHJPP-UHFFFAOYSA-N 320.393 4.369 0 50 DIAA NCCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 1826623 LQQZXHJCWOGKAN-UHFFFAOYSA-N 318.829 4.208 0 50 DIAA Cc1ccccc1OCCCCn1c([C@@H](C)O)nc2ccccc21 1926793 WJFNESBMIWRPPF-MRXNPFEDSA-N 324.424 4.257 0 50 DIAA CCCCn1c([C@@H](C)NC(=O)C(C)(C)C)nc2ccccc21 2601747 NWFQNMZHWWZLOE-CYBMUJFWSA-N 301.434 4.060 0 50 DIAA CC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O 4533448 AALGRJGDVABXRY-UHFFFAOYSA-N 318.457 4.324 0 50 DIAA Cc1ccccc1CN1CCC[C@@](CO)(Cc2ccccc2C)C1 11839939 VNRYNSNLDGVKKC-JOCHJYFZSA-N 323.480 4.121 0 50 DIAA COc1ccc(CN(CC(C)C)C(=O)CCC(F)(F)F)cc1 55371299 UZLKXTPDUUDIIN-UHFFFAOYSA-N 317.351 4.022 0 50 DIAA C[C@H]1CCCCN(C(=O)c2cc(Cl)cc3cccnc23)C1 184389079 NOXZIDRDDQYSFG-LBPRGKRZSA-N 302.805 4.150 0 50 DIAA CC(=O)c1cc(CN2CCC[C@H]2c2ccc(F)cc2)cs1 216232872 LFIKQTOVLHCJHF-INIZCTEOSA-N 303.402 4.427 0 50 DIAA O=C(c1noc2c1CCCCC2)N1CCCC[C@@H]2CCCC[C@@H]21 240756960 HVROPIAPQONISQ-HOCLYGCPSA-N 316.445 4.128 0 50 DIAA O=C(NCC1(c2ccccc2)CCC1)c1ccoc1C(F)(F)F 241470635 NWTSEASZAZYBOR-UHFFFAOYSA-N 323.314 4.150 0 50 DIAA CCC[C@@H]1C=CCN1C(=O)Nc1ccccc1OC(F)(F)F 299779790 PNZDHZYIWPBXKQ-LLVKDONJSA-N 314.307 4.158 0 50 DIAA C[C@H](NC(=O)Nc1ccc2ncsc2c1)C1=CCCCC1 299800126 WAGZNXCTQHYYIH-NSHDSACASA-N 301.415 4.307 0 50 DIAA C[C@@H](NC(=O)c1ccc2ncsc2c1)c1c(F)cccc1F 496846578 PHKOHLBUMJDTID-SECBINFHSA-N 318.348 4.066 0 50 DIAA Cc1ccc2c(c1)cc(CN1CCC[C@@H]1c1cccnc1)n2C 825206819 UWVPRILTRRNTQX-HXUWFJFHSA-N 305.425 4.219 0 50 DIAA CC[C@@H](C)n1nc(C)cc1NC(=O)c1cc2cc(C)ccc2n1C 1529196584 BYCFMDKLKVOSSJ-CQSZACIVSA-N 324.428 4.215 0 50 DIAA Cc1cc2[nH]c(C(=O)N3CC=C(c4ccccc4)C3)cc2s1 1875340859 VRQGUMSXBUPFJR-UHFFFAOYSA-N 308.406 4.077 0 50 DIAA CC(C)(C)c1cnc(Cl)c(NC(=O)/C=C/c2cncs2)c1 2325806025 MXMHVDRMFHVWIL-SNAWJCMRSA-N 321.833 4.141 0 50 DIAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1Cl 147010 NWLIRTODYXHMOA-UHFFFAOYSA-N 324.163 4.017 0 50 DIAA COc1cc(NC(=O)c2ccc(Cl)cc2)c2ncccc2c1 180925 QFYYPBYUZVLJFG-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1ccccc1 190836 LPFPTOINTRTVAY-ZSOIEALJSA-N 318.159 4.338 0 50 DIAA Cc1sc(NC(=O)C(C)C)c(C(=O)Nc2ccccc2)c1C 284129 BBONRUMFZAZRGU-UHFFFAOYSA-N 316.426 4.212 0 50 DIAA O=C(CCc1ccccc1)Nc1ccc(Br)cc1F 456793 REXSCSSOCGYVDH-UHFFFAOYSA-N 322.177 4.160 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)[C@@H]1C[C@H]1c1ccccc1 483593 IDTBXZXFTOBRBL-QWHCGFSZSA-N 305.299 4.448 0 50 DIAA COc1cc(OC)c(NC(=O)c2ccc(C)cc2C)cc1Cl 514558 UEQNQFBUNHZIMY-UHFFFAOYSA-N 319.788 4.226 0 50 DIAA CCC1(CC)Cc2ccccc2-c2nc3ccccc3c(=O)n21 1193603 ZUSQGDZOBCUHFM-UHFFFAOYSA-N 304.393 4.135 0 50 DIAA CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCCC3 2956696 ZSKJMWDJZZEFGO-UHFFFAOYSA-N 316.397 4.249 0 50 DIAA CCCCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1 2970611 LFNUQTPIAKGPDL-UHFFFAOYSA-N 311.381 4.320 0 50 DIAA COc1cccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1 4006171 JSMYPUNEBRUYAC-UHFFFAOYSA-N 318.785 4.211 0 50 DIAA COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)CC2=O 5512939 JDCUIKDJIKFOOY-LBPRGKRZSA-N 302.757 4.076 0 50 DIAA O=C(Nc1cccc(-c2csnn2)c1)c1ccccc1Cl 6697454 AUJACEGAYCXFHX-UHFFFAOYSA-N 315.785 4.111 0 50 DIAA COc1ccc(/C=C/[N+](=O)[O-])c(Cl)c1OCc1ccccc1 25759019 PSODJNWZNNSPTJ-MDZDMXLPSA-N 319.744 4.175 0 50 DIAA COc1cc(F)ccc1-c1ccc(-c2nc(C(C)C)no2)cn1 72131756 UAOKELJVOBJVFO-UHFFFAOYSA-N 313.332 4.070 0 50 DIAA C[C@H](c1cccnc1)N(C)Cc1cnc(C2CCCCC2)nc1 215469792 YRFJXMCRGSGNDI-OAHLLOKOSA-N 310.445 4.112 0 50 DIAA CN(C(=O)C1C[C@@H]2C[C@H]2C1)C1c2ccccc2-c2ccccc21 611912426 FQRZVADMEDNDMS-KBPBESRZSA-N 303.405 4.261 0 50 DIAA Cc1nc(Cn2ccnc2-c2c(C)ccc3ncccc23)cs1 1857687871 JCCMLDWETNUSNI-UHFFFAOYSA-N 320.421 4.220 0 50 DIAA OCCc1ccc(OCc2ccc3cnccc3c2)c(Cl)c1 2325855192 LUBYSYPETDTAAQ-UHFFFAOYSA-N 313.784 4.002 0 50 DIAA C[C@@H]1C[C@H](CCNC(=O)NC[C@H]2CC3CC2C3)CC(C)(C)C1 2325879771 HKHJFCHTYUFVOA-RNONSGAXSA-N 306.494 4.184 0 50 DIAA S=C(NCc1ccccc1)Nc1c(Cl)cccc1Cl 240274 LWUNLBFGQSIDBQ-UHFFFAOYSA-N 311.237 4.480 0 50 DIAA COc1cccc(OC)c1C(=O)Nc1ccc2ccccc2c1 341287 MAMDIGJDVOXEBX-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA Cc1cccc(C)c1OCC(=O)Nc1cccc(Cl)c1C 362753 PZMUSTLZYZLBTQ-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Cc1ccc(C)c(C(=O)Nc2cccc(Br)c2)c1 514756 QLLPZRJYWUMYMD-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA Cc1cccc(NC(=O)Cc2coc3ccc4ccccc4c23)n1 531243 ZIOTUQFLUZEQIL-UHFFFAOYSA-N 316.360 4.471 0 50 DIAA aggregator Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccccc2)c1C 1056338 ABTWROPXFRYGQQ-UHFFFAOYSA-N 319.408 4.109 0 50 DIAA COC(=O)[C@H](CC(=O)c1ccc(Cl)cc1)c1cccc(F)c1 1397618 RJBRCKFSLRTDBS-OAHLLOKOSA-N 320.747 4.009 0 50 DIAA COc1ccc(NC(=O)c2ccc(Cc3ccc(C)cc3)o2)cc1 3901891 BJVUMLSJBYDDKN-UHFFFAOYSA-N 321.376 4.440 0 50 DIAA CC(=O)CCc1ccc(OCCCCN2CCC(C)CC2)cc1 4842536 VIULVGSJKXFNSU-UHFFFAOYSA-N 317.473 4.099 0 50 DIAA c1ccc(-c2ccc(-c3n[nH]cc3CNC3CCC3)cc2)cc1 11935931 YNJNCQIFRWYXMS-UHFFFAOYSA-N 303.409 4.386 0 50 DIAA Cc1ccc(-c2c[n+](-c3ccccc3)c3n2CCCS3)cc1 13496724 JCRUYLYCFWCHJV-UHFFFAOYSA-N 307.442 4.236 0 50 DIAA C[C@H]1CN(CCCCOc2ccc3ccccc3c2)C[C@H](C)O1 20168169 JPRKCHDIHWKMEU-IRXDYDNUSA-N 313.441 4.108 0 50 DIAA O=C(Nc1cc(C2CC2)nn1-c1ccccc1)Oc1ccccc1 115026195 RPUCCPYQAJCCNO-UHFFFAOYSA-N 319.364 4.361 0 50 DIAA CO[C@@H](C(=O)Nc1cc(-c2ccccc2)ns1)c1ccccc1 118617367 JCCOLZFHKVAOES-QGZVFWFLSA-N 324.405 4.136 0 50 DIAA Cc1ccc(-c2ncc(CN3CCC[C@@H]3c3ccc[nH]3)s2)o1 127413363 QAGJYUYHWALPKD-OAHLLOKOSA-N 313.426 4.377 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253611261 IBMZAHKIAAJREF-UWRZLRHJSA-N 318.501 4.307 0 50 DIAA Cc1nnc([C@@H](C)N[C@H](C)c2ccc3c(c2)CCCC3)s1 274159185 GIJVQTIUHWMHLZ-VXGBXAGGSA-N 301.459 4.137 0 50 DIAA C[C@@H](NC(=O)Nc1ccc2ncsc2c1)C1=CCCCC1 299800124 WAGZNXCTQHYYIH-LLVKDONJSA-N 301.415 4.307 0 50 DIAA Fc1cccc(Cn2nc(-c3ccccc3Cl)nc2Cl)c1 1459261416 GBDYNQCVGNGXBW-UHFFFAOYSA-N 322.170 4.439 0 50 DIAA CN(C)Cc1cccc(-c2nccn2C[C@@H]2CC[C@H]3CCC[C@H]32)c1 1857726604 ZFJMBDIURVCDPJ-YZGWKJHDSA-N 323.484 4.438 0 50 DIAA Cc1ccc([C@@H]2C[C@H]2C(=O)N(C)[C@@H]2CCc3ccccc32)s1 1875252488 HBMRGMMWGZBNAT-BRWVUGGUSA-N 311.450 4.306 0 50 DIAA C[C@@H](NCC1(c2ccccn2)CCC1)c1cc2ccccc2cn1 2325817504 NYOYCHIRAVEWGU-MRXNPFEDSA-N 317.436 4.402 0 50 DIAA Cc1cc(F)c(F)c(C(=O)N2[C@H](C)CCC[C@H]2C)c1Cl 444592 JDWMTXGINVSHEU-NXEZZACHSA-N 301.764 4.330 0 50 DIAA O=C(Nc1cccc(Cl)c1)OCCOc1cccc(F)c1 2893378 XXBWOTHLJGITPJ-UHFFFAOYSA-N 309.724 4.107 0 50 DIAA O=C1Nc2ccccc2/C1=C/NCc1ccc(Cl)cc1Cl 3877180 NBEBZYFMBDKHAD-LCYFTJDESA-N 319.191 4.076 0 50 DIAA Clc1ccc([C@@H](Sc2ncn[nH]2)c2ccccc2)cc1 4535121 DKVZHYLLZHNTIL-AWEZNQCLSA-N 301.802 4.340 0 50 DIAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccccc2Cl)on1 12846418 AQBZCRRPAIEZSL-TXEJJXNPSA-N 318.804 4.398 0 50 DIAA CSc1cccc(NC(=O)NCc2ccccc2Cl)c1 13320141 YXGJQNOJDGAZSW-UHFFFAOYSA-N 306.818 4.384 0 50 DIAA CC(C)(C)CN1CCC[C@@H](c2n[nH]cc2-c2cccc(F)c2)C1 14991681 DDLVEEQRESXMPF-OAHLLOKOSA-N 315.436 4.441 0 50 DIAA c1coc(-c2nc3nccc(-c4cccc5ccccc45)n3n2)c1 71385382 SARLXKWOXUUONH-UHFFFAOYSA-N 312.332 4.205 0 50 DIAA C[C@H](NC(=O)c1ccc2ncsc2c1)c1cccc(F)c1F 179365594 DXPKFLVAWRBIKM-VIFPVBQESA-N 318.348 4.066 0 50 DIAA Cc1cnc(-c2cccc(NC(=O)N3CCC[C@](C)(F)C3)c2)o1 454757712 JVYLQEIMSOQANS-KRWDZBQOSA-N 317.364 4.006 0 50 DIAA C=CC(=O)N[C@H](c1cccc(SC)c1)c1cc(F)ccc1F 1262556248 FRZIQCRIYUHXOG-QGZVFWFLSA-N 319.376 4.078 0 50 DIAA CCN(CC)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 27605 XCTKVHNXJIFHEP-RBUKOAKNSA-N 308.425 4.275 0 50 DIAA CC[C@H](C)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 102442 RXILIQBCXSGEDQ-LBPRGKRZSA-N 307.390 4.140 0 50 DIAA CN(C)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 129330 JSGZZXRTVADUJA-UHFFFAOYSA-N 309.196 4.312 0 50 DIAA COc1ccc(/N=c2\cc(C)[nH]c3c(C)cccc23)cc1OC 183372 ZLXNYDKOUPTSMA-UHFFFAOYSA-N 308.381 4.034 0 50 DIAA CC(C)c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 409618 GOUPTGFNIGPHDW-UHFFFAOYSA-N 323.440 4.164 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 618865 NOSJRIVSBJBHFQ-UHFFFAOYSA-N 309.818 4.066 0 50 DIAA O=C(Cc1c(F)cccc1Cl)N1CCCc2ccccc21 1049063 PLMZUTOIBOJCEW-UHFFFAOYSA-N 303.764 4.001 0 50 DIAA Fc1ccccc1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 1432792 IWTDAVUWMKKYCK-UHFFFAOYSA-N 322.261 4.485 0 50 DIAA Cc1ccc(-c2cc(C(=O)O)c3ccc(Cl)c(C)c3n2)o1 2526092 XRIXXLJYXICXAM-UHFFFAOYSA-N 301.729 4.463 0 50 DIAA COc1cccc(NC(=O)c2ccc(Cc3ccc(C)cc3)o2)c1 5093836 ZKXGJUSFSBBQIB-UHFFFAOYSA-N 321.376 4.440 0 50 DIAA C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@H](C)O[C@H](C)C1 12495255 RYAUSSKQMZRMAI-YESZJQIVSA-N 303.490 4.272 0 50 DIAA endogenous,in-man COc1ccc(CCNc2cc(C)c3cccc(OC)c3n2)cc1 23634645 FFBODVBIXCDJHZ-UHFFFAOYSA-N 322.408 4.215 0 50 DIAA Cc1ccc(C2(C(=O)Nc3ccc(Cl)cn3)CCCC2)cc1 30822835 HYDZDLXJMQBDPM-UHFFFAOYSA-N 314.816 4.494 0 50 DIAA COc1ccc(Oc2cccc(CN3CCCC3)c2)cc1OC 67514296 ZMEUOJGDIBHPCA-UHFFFAOYSA-N 313.397 4.092 0 50 DIAA CSc1cccc(CN2CCC([C@H](O)CC(C)C)CC2)c1 77303861 YDUZWGHKKJKDJZ-GOSISDBHSA-N 307.503 4.028 0 50 DIAA CC(C)(C)Oc1ccncc1NC(=O)Cc1ccccc1Cl 132302719 GGBQUGCSJGKNNK-UHFFFAOYSA-N 318.804 4.094 0 50 DIAA O=C(NCC[C@@H]1CC1(F)F)Nc1ccc(OC2CCCC2)cc1 621398772 QGKIURLRYGHABU-GFCCVEGCSA-N 324.371 4.175 0 50 DIAA CN(C)[C@@H]1CCCN(c2nc3cc(C(C)(C)C)ccc3o2)CC1 1857677250 SWCKZYQAOCVKCY-OAHLLOKOSA-N 315.461 4.046 0 50 DIAA CCc1nc([C@@H](C)N[C@@H](CCN(C)C)c2ccccc2)cs1 1875275231 GVMUBBONZUUSOO-ZBFHGGJFSA-N 317.502 4.049 0 50 DIAA O=C(/C=C/c1ccc2ccccc2c1)OCc1cncc(F)c1 2325726341 YZWMMXVWUURPHW-SOFGYWHQSA-N 307.324 4.131 0 50 DIAA COc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)ccc1O 79868 GXPGPKKGLCOHCD-OAHLLOKOSA-N 319.360 4.028 0 50 DIAA COc1ccc(NC(=O)c2oc3ccccc3c2C)c(OC)c1 302455 IRTVXRMTMWIMEH-UHFFFAOYSA-N 311.337 4.011 0 50 DIAA Cc1ccc(CNc2ccc(I)cc2)cc1 410266 MYCDMONPQLQBSA-UHFFFAOYSA-N 323.177 4.212 0 50 DIAA COc1ccc(NC(=O)/C=C/c2ccccc2Cl)c(OC)c1 441465 NFNPNZUPYQCKMI-JXMROGBWSA-N 317.772 4.009 0 50 DIAA Cc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1 553245 CMSFNGUCDZUPKY-IBGZPJMESA-N 318.376 4.355 0 50 DIAA Cc1ccc(OCCCC(=O)N[C@@H](C)c2ccccc2)c(C)c1 1913961 ZXGUCEIYOHPCLG-KRWDZBQOSA-N 311.425 4.340 0 50 DIAA COc1cccc(OC)c1OCCCOc1ccc(Cl)cc1 2983874 QVEDMKSEHDKMLK-UHFFFAOYSA-N 322.788 4.205 0 50 DIAA c1ccc(C(c2ccccc2)c2nc(-c3ccncc3)no2)cc1 4165349 AXUUVRMXJUQFRP-UHFFFAOYSA-N 313.360 4.312 0 50 DIAA O=C(NCc1cccs1)Nc1cc(Cl)ccc1Cl 6731349 MEEMXBRDZOHCPY-UHFFFAOYSA-N 301.198 4.377 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1 9259160 ZISOAZMRBHPBAF-UHFFFAOYSA-N 310.397 4.232 0 50 DIAA COc1ccc(CNc2cc(C)c3ccccc3n2)cc1OC 22077558 PIZMANQTVMRTPR-UHFFFAOYSA-N 308.381 4.173 0 50 DIAA O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccnc1 33839193 USXABZNQZQPEAX-UHFFFAOYSA-N 315.328 4.228 0 50 DIAA Cc1cc(C)c(-c2nc3cc(Cl)ccc3[nH]2)c(C)c1CO 55154575 RHGBREDZNIPOMN-UHFFFAOYSA-N 300.789 4.301 0 50 DIAA FC(F)(F)c1nc(NCCc2cccs2)c2ccccc2n1 60846850 CIWVKSHIWHOQAM-UHFFFAOYSA-N 323.343 4.365 0 50 DIAA C[C@@H](Nc1ccc2c(c1)CCCC(=O)N2)c1ccc(F)cc1F 112543178 JXOMCZJJMGSOHW-LLVKDONJSA-N 316.351 4.413 0 50 DIAA CCc1cc(C(=O)N(CC)[C@H](C)c2cccnc2)oc1CC 126193487 JOWYCAQAOUVESA-CYBMUJFWSA-N 300.402 4.023 0 50 DIAA Cc1ccccc1-c1ccc(NC(=O)N2CCCC[C@@H]2CO)cc1 299781083 SQLQYLYLRAZJBS-GOSISDBHSA-N 324.424 4.041 0 50 DIAA Cc1cccc(-c2ccc(NC(=O)CCc3cncs3)nc2)c1 1437859687 RCUQRWGYMRNVLZ-UHFFFAOYSA-N 323.421 4.085 0 50 DIAA C[C@@H]1C[C@H](C(=O)NCCc2cccc(Cl)c2)CC(C)(C)C1 1875341841 KOCNHGBKTPSVDQ-HIFRSBDPSA-N 307.865 4.461 0 50 DIAA Cc1nn(C)c2c1[C@H](NCc1ccc3sccc3c1)CCC2 2325773842 LNTHVGYUMVBVGB-OAHLLOKOSA-N 311.454 4.110 0 50 DIAA F[C@H]1C[C@@](CNc2nccc3ccncc23)(c2ccccc2)C1 2325854646 OECXPSVKLJGIFS-UWUNEBHHSA-N 307.372 4.112 0 50 DIAA C[C@H]1CN(C2CC2)CCN1Cc1ccccc1-c1ccccc1 2356143453 ILLIJCKVRYNXJH-KRWDZBQOSA-N 306.453 4.022 0 50 DIAA OCc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 470567 IVGVURVNSHFYQH-UHFFFAOYSA-N 301.144 4.204 0 50 DIAA COc1cc(OC)c(NC(=O)c2cc(C)ccc2C)cc1Cl 514774 ASDRZCGEFREIAQ-UHFFFAOYSA-N 319.788 4.226 0 50 DIAA COCCCNC(=O)N1c2ccccc2Sc2ccccc21 2326180 SZCQYEVTGKMJHF-UHFFFAOYSA-N 314.410 4.035 0 50 DIAA O=C(Nc1ccon1)c1sc2cc(Cl)ccc2c1Cl 2764012 RAZKUFJAHONKOA-UHFFFAOYSA-N 313.165 4.448 0 50 DIAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2nc3c(s2)CCCC3)C1(C)C 4511956 HVYQPEABVVQOSH-FZMZJTMJSA-N 304.459 4.199 0 50 DIAA C[C@H](Cc1ccccn1)NCc1ccc2[nH]c3c(c2c1)CCCC3 12320639 NYEZBJMEHQAPIM-OAHLLOKOSA-N 319.452 4.163 0 50 DIAA Cc1cccc(C)c1Oc1ncccc1CNC(=O)CC(C)C 12449160 XNFTUXZDEYUCHI-UHFFFAOYSA-N 312.413 4.153 0 50 DIAA Cc1ccc(SCCCCSc2nc(C)cc(=O)[nH]2)cc1 14084007 IRVQUPSCTIWZFM-UHFFFAOYSA-N 320.483 4.051 0 50 DIAA CC(C)(NCCc1cccc2ccccc12)[C@H](O)c1ccccc1 39248422 RBIAWPWWQYCFBO-OAQYLSRUSA-N 319.448 4.484 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C)on2)c(Cl)c1 43187504 ARWUNZRTNIPPRD-OAHLLOKOSA-N 319.792 4.314 0 50 DIAA CC(C)c1cc(C(=O)N(Cc2ccco2)[C@@H](C)C(C)C)no1 55167471 GKPVBLQUCKOYOP-ZDUSSCGKSA-N 304.390 4.078 0 50 DIAA CC[C@@H](C)N(Cc1cnc(NC(C)C)nc1)Cc1ccsc1 55168123 QXXGEVZNOKXKBW-CQSZACIVSA-N 318.490 4.159 0 50 DIAA CCCCc1c(-c2ccccc2)ncn1[C@@H](C)Cc1cnccn1 65385464 QDCKZEWWWFWNQG-INIZCTEOSA-N 320.440 4.486 0 50 DIAA Fc1cc(Br)ccc1-c1cc(Cl)nc(Cl)n1 132278071 IBVCEIWUJMEUFX-UHFFFAOYSA-N 321.964 4.352 0 50 DIAA CC(C)(C)OC(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1 140376851 UMIMQVCDCFYAPG-UHFFFAOYSA-N 308.378 4.381 0 50 DIAA CCc1ccc(CC)c(NCc2ccc([S@@](C)=O)cc2)c1 152571354 AWTQZXDRPAXLCQ-NRFANRHFSA-N 301.455 4.161 0 50 DIAA Cc1ncc(CN(C)CC2=Cc3cc(Cl)ccc3OC2)s1 179381179 RAAUEJQAHOIHSD-UHFFFAOYSA-N 320.845 4.013 0 50 DIAA Clc1cccnc1OC1CCC(NCc2ccsc2)CC1 186516417 PLGMJGFYKOLCNL-UHFFFAOYSA-N 322.861 4.276 0 50 DIAA Cc1ccccc1Oc1ccccc1CN[C@@H](C)c1ccnn1C 192840193 NBVBOZZZWTUWSD-INIZCTEOSA-N 321.424 4.372 0 50 DIAA CCN(CCCN(C)[C@@H](C)c1ccccc1F)CC(F)(F)F 241815985 SERQNEJBSJNFFL-ZDUSSCGKSA-N 320.374 4.093 0 50 DIAA COc1ccc(C(=O)Nc2cc(F)ccc2C)c(OC(C)C)c1 252479127 AZQRPURTWCBLLN-UHFFFAOYSA-N 317.360 4.182 0 50 DIAA COC1CCC(N(C)C(=O)[C@@H]2CC[C@H]3CCCC[C@H]3C2)CC1 252487136 SFEQGQWRQUKZNP-VBWXLCSBSA-N 307.478 4.009 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257359180 YWYQTGBBEZQBGO-AHALKSICSA-N 320.517 4.387 0 50 DIAA Cc1cccc([C@H]2CCCN2C(=O)Cc2coc3ccccc23)n1 376061332 GYRZEZAHUQSOGH-GOSISDBHSA-N 320.392 4.042 0 50 DIAA CC(C)OC1CCC(NCc2cc3ccccc3n2C)CC1 638779728 MFAMYQZEOLUZII-UHFFFAOYSA-N 300.446 4.004 0 50 DIAA Cc1oc(C(C)C)cc1C(=O)Nc1cnn([C@H](C)C2CC2)c1 671801296 BCEQMSPRSNOKJD-LLVKDONJSA-N 301.390 4.131 0 50 DIAA Oc1cc(Cl)cc(CNc2cccc(-c3cncnc3)c2)c1 1857530399 OCGKWRVZZYWYNK-UHFFFAOYSA-N 311.772 4.115 0 50 DIAA CC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 98284 NIQRSRWDVOFZLJ-UHFFFAOYSA-N 324.332 4.127 0 50 DIAA O=C1c2cc3ccccc3cc2C(=O)N1c1cccc(Cl)c1 452113 DLIORDKWGQSNQA-UHFFFAOYSA-N 307.736 4.294 0 50 DIAA Cc1ccc(CNC(=O)CCSc2ccc(Cl)cc2)cc1 454539 XIMJJCIWMGISRL-UHFFFAOYSA-N 319.857 4.447 0 50 DIAA O=C(CSc1ccccn1)Nc1cc(Cl)cc(Cl)c1 612627 VGORMHUUZSWCER-UHFFFAOYSA-N 313.209 4.119 0 50 DIAA COc1ccc(OCc2ccc(Cl)cc2Cl)c(C=O)c1 1058712 FGNGSEKDTBLUFG-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA CCCCOc1ccccc1NC(=O)COc1cccc(C)c1 1777458 ACPSKHXWEMYTIZ-UHFFFAOYSA-N 313.397 4.191 0 50 DIAA COCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12 1807492 ZOSIIGZBHYIOEL-UHFFFAOYSA-N 313.788 4.009 0 50 DIAA CCCOc1cc(OCCC)c2c3c(c(=O)oc2c1)CCCC3 3892464 GHGNPJCTISVLID-UHFFFAOYSA-N 316.397 4.249 0 50 DIAA Clc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1 4745504 KJQAKQHALZAGLE-UHFFFAOYSA-N 306.881 4.180 0 50 DIAA CCCOc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1 4917725 LNMJBIJUSJUCOK-UHFFFAOYSA-N 313.441 4.174 0 50 DIAA CC[C@H](C)CN1CCC[C@@H](c2[nH]ncc2-c2cccc(F)c2)C1 12241536 VPXALHNJSVVHHG-GOEBONIOSA-N 315.436 4.441 0 50 DIAA CC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2F)cc1 20310041 FEPJUFSTWHSCHR-UHFFFAOYSA-N 321.739 4.082 0 50 DIAA Cc1c(-c2ccccc2)ncn1C[C@@H](c1ccco1)N1CCCC1 65431011 PKDJDDPHQVJOAA-SFHVURJKSA-N 321.424 4.289 0 50 DIAA COc1ccc(N(C(=O)c2cccn2C2CC2)[C@H](C)C2CC2)cc1 181234668 MBYYUNJKSRWIQA-CQSZACIVSA-N 324.424 4.277 0 50 DIAA CO[C@H](C)c1cccc(NC(=O)N2CCC[C@H]3CCC[C@H]32)c1 230122565 QWDFBTCKPFIVOJ-CKEIUWERSA-N 302.418 4.190 0 50 DIAA O=C(c1scnc1C1CC1)N1CCCC[C@H]2CCCC[C@H]21 253393720 BCQIEUJZBNKBJO-TZMCWYRMSA-N 304.459 4.205 0 50 DIAA COc1cc(C2(c3nc(-c4ccoc4)no3)CCC2)ccc1C 445465227 YEEROXKEIKBAFJ-UHFFFAOYSA-N 310.353 4.117 0 50 DIAA COc1ccc([C@@H]2CCN(Cc3cc4ccc(F)cc4[nH]3)C2)cc1 488319147 YGWQHKLVLYBWDZ-MRXNPFEDSA-N 324.399 4.305 0 50 DIAA O=C(O)[C@@H]1CC[C@@H](C2CCC2)N1Cc1ccc2ccccc2c1 1875283432 RZOQOGIAYVWOTB-OALUTQOASA-N 309.409 4.058 0 50 DIAA CC1CCC(C2=NN(C[C@@H]3CCCC3(F)F)C(=O)CC2)CC1 2325764806 NEKWDJXJAPYNLW-RUXDESIVSA-N 312.404 4.227 0 50 DIAA CN(C(=O)NCc1ccccc1-c1cccnc1)c1ccccc1 2325823464 UGHDFJASNIHMHZ-UHFFFAOYSA-N 317.392 4.095 0 50 DIAA Cc1cccc(C)c1NC(=O)c1ccccc1Br 101478 FONQPWFYFWAITH-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA in-vitro COc1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1Cl 226933 CZXHQGWBGGBOFH-JXMROGBWSA-N 301.773 4.309 0 50 DIAA biogenic COc1cc(C=O)cc(Cl)c1OCc1ccc(Cl)cc1 453645 WXYDYAVMNODIAP-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA COc1ccc(NC(=O)NC(C)(C)CC(C)(C)C)c(OC)c1 609424 NHZBOOWMNYDCDA-UHFFFAOYSA-N 308.422 4.040 0 50 DIAA COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1 610264 KEULBIUOYVYXRG-UHFFFAOYSA-N 321.302 4.041 0 50 DIAA O=C1S/C(=C/C=C/c2ccccc2)C(=O)N1c1ccccc1 1188291 HMLCRXDSVDNKDP-NJKRNUQASA-N 307.374 4.484 0 50 DIAA CN(C)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 2172865 DHDSPLGFASWEOO-UHFFFAOYSA-N 323.318 4.415 0 50 DIAA Cc1cc(NCC(C)C)n2ncc(-c3ccc(Cl)cc3)c2n1 2435943 MMJZQQGIKLCQNK-UHFFFAOYSA-N 314.820 4.426 0 50 DIAA CC[C@H](C)N(C(=O)c1c(F)c(F)c(F)c(F)c1F)[C@@H](C)CC 2772703 WNLDUEJQTWWISC-YUMQZZPRSA-N 323.305 4.421 0 50 DIAA CC(C)CCC[C@@H](C)NC(=O)c1ccccc1Br 2989466 JINJULVHTZAPHG-GFCCVEGCSA-N 312.251 4.394 0 50 DIAA COc1cccc([C@H](C)NC(=S)Nc2cccc(C)c2)c1 6967541 ZNVPCSZJDIAFNI-ZDUSSCGKSA-N 300.427 4.051 0 50 DIAA CCc1ccc(C(=O)Nc2cc(Cl)c(OC)cc2OC)cc1 13326330 VLULOLBVENVMHU-UHFFFAOYSA-N 319.788 4.172 0 50 DIAA Fc1cc(Cl)c(Br)c(F)c1Br 63339617 QROOHHUFJJNZDS-UHFFFAOYSA-N 306.331 4.143 0 50 DIAA CC[C@@H](c1nc(C)c(C)s1)n1ccnc1-c1cccc(O)c1 77287971 VRJNKLCPWKWHRO-HNNXBMFYSA-N 313.426 4.328 0 50 DIAA CC(=O)c1cc(CN2CCc3[nH]c4c(C)cccc4c3C2)cs1 215965791 GXFWQRZXCQSGRN-UHFFFAOYSA-N 324.449 4.299 0 50 DIAA COCC[C@H]1CCCCN1Cc1c(F)ccc(Cl)c1F 216007062 ZMQOAVBOKYRVBW-LLVKDONJSA-N 303.780 4.009 0 50 DIAA Cc1ccc(C(=O)N2CCc3ccc(F)cc3[C@@H]2C)n1C(F)F 299802750 ONMXWJVDWBVVJY-NSHDSACASA-N 322.330 4.090 0 50 DIAA CN(Cc1c(F)cccc1Cl)C(=O)c1ccc2[nH]ccc2c1 316000754 IZHNKNZCZBPTKR-UHFFFAOYSA-N 316.763 4.233 0 50 DIAA Cc1cc(C[C@H](C)N[C@@H](c2ccc(C)o2)C2CCCC2)n[nH]1 678807731 JGFNMTGGNACQEB-KPZWWZAWSA-N 301.434 4.072 0 50 DIAA O=C(Oc1ccc(OC2CC2)cc1)C1(c2cccnc2)CCCC1 851181224 OVTHARPHTQCBNH-UHFFFAOYSA-N 323.392 4.040 0 50 DIAA CC(C)C[C@@H](C(=O)NC1C2CC3CC(C2)CC1C3)n1cccc1 888105159 YCSFWAAHEKAQPT-YXOSVLIBSA-N 314.473 4.016 0 50 DIAA O=c1c2cccn2ccn1Cc1ccc(C2CCCCC2)cc1 2325863996 CPLFEQOGKWIKSE-UHFFFAOYSA-N 306.409 4.197 0 50 DIAA Fc1ccccc1CSc1nnc2sc3ccccc3n12 87396 YFDSTDAERWPENG-UHFFFAOYSA-N 315.398 4.375 0 50 DIAA CC[C@H](c1ccccc1)[C@H](C)OC(=O)c1ccccc1C(=O)O 390816 DDGVQXSIAHQHDZ-ZFWWWQNUSA-N 312.365 4.124 0 50 DIAA C[C@H](O)c1nc2ccccc2n1Cc1cccc2ccccc12 451996 GEPFHJXDSIOHPR-AWEZNQCLSA-N 302.377 4.291 0 50 DIAA FC(F)(F)Oc1ccc(CNc2ccc3c[nH]nc3c2)cc1 759097 HEFVAKKRXHMBME-UHFFFAOYSA-N 307.275 4.074 0 50 DIAA O=C(C[C@@H](C(=O)O)c1cccc(Cl)c1)c1ccc(Cl)cc1 1397581 QRFWYVKMJFYDEZ-CQSZACIVSA-N 323.175 4.435 0 50 DIAA CCC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 12404145 YUHAVKXFHZDSGO-UHFFFAOYSA-N 317.776 4.333 0 50 DIAA O=C(NCc1ccncc1)c1sc2cc(F)ccc2c1Cl 16580341 JBVSJCNYZKAXHR-UHFFFAOYSA-N 320.776 4.019 0 50 DIAA Cn1cc(Cl)c([C@H]2CCCCCN2C(=O)C2CCCCC2)n1 19290019 YJLWXXRRVAZIDV-OAHLLOKOSA-N 323.868 4.098 0 50 DIAA COc1ccccc1/C=C/CN(Cc1ccccn1)CC(C)C 55413098 KJZRISAIYWTFKZ-CSKARUKUSA-N 310.441 4.262 0 50 DIAA Cc1c[nH]c(C(=O)N(C)Cc2ccc(Oc3ccccc3)cc2)c1 77555481 IONBXEYQKSNDCO-UHFFFAOYSA-N 320.392 4.388 0 50 DIAA CC[C@H](NCc1ccc(OCC2CC2)nc1)c1cccs1 131325027 HHZAYANILVDYNT-HNNXBMFYSA-N 302.443 4.173 0 50 DIAA CCc1noc(CC)c1CNc1cnc2cc(Cl)ccc2n1 624029161 JONRBNCQBYMYTG-UHFFFAOYSA-N 316.792 4.008 0 50 DIAA CCCn1c(C)nc2cc(NC(=O)c3cc(C)oc3C)ccc21 952969136 QVVWEXSXCFDEAS-UHFFFAOYSA-N 311.385 4.217 0 50 DIAA CCCC[C@@H]1CN(Cc2cnn(CCC)c2C)C[C@H](C(C)C)O1 1875242838 DWLDMWYQERTPNT-RTBURBONSA-N 321.509 4.017 0 50 DIAA CC1CCC(NC(=O)C2c3ccccc3-c3ccccc32)CC1 2325706461 NMAWOCKAYLHQGU-UHFFFAOYSA-N 305.421 4.494 0 50 DIAA Cc1oc2ccc(OCc3ccc(F)cc3)cc2c1C(=O)O 96575 NSXWRVUOIRMWCK-UHFFFAOYSA-N 300.285 4.158 0 50 DIAA biogenic Cc1cc(OCC(=O)N2CCCc3ccccc32)ccc1Cl 455412 SQJCKOVUNQYHLQ-UHFFFAOYSA-N 315.800 4.007 0 50 DIAA O=C(CNc1ccccc1Cl)c1ccc(Br)cc1 2875239 SLDLOBWEFLKNRB-UHFFFAOYSA-N 324.605 4.397 0 50 DIAA CC(=O)c1c(C)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12 4759262 BWLJMCJAYJIAOF-UHFFFAOYSA-N 320.392 4.099 0 50 DIAA Cc1cc(C)c2c(C(C)(C)C)nn(-c3ccc(C(=O)O)cc3)c2n1 5078282 DHWZBGCMSKBMCV-UHFFFAOYSA-N 323.396 4.033 0 50 DIAA S=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1 5593332 UZZSBHPQFNQHIB-UHFFFAOYSA-N 311.237 4.480 0 50 DIAA COCCOc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 10154982 XHEMZAGAAIUKHY-UHFFFAOYSA-N 320.776 4.009 0 50 DIAA C=Cc1ccc(C(=O)N2CCC[C@H](Nc3ccccc3)C2)cc1 11668134 IYMUPTUUBMCQGB-IBGZPJMESA-N 306.409 4.046 0 50 DIAA COc1ccccc1-c1nnc(SCc2ccc(F)cc2)o1 12177396 YSKZMEJAIUNPMH-UHFFFAOYSA-N 316.357 4.177 0 50 DIAA CCc1c(C)sc2[nH]c(=S)n(Cc3cccs3)c(=O)c12 17056287 XMFOAFNOPQVPPA-UHFFFAOYSA-N 322.480 4.101 0 50 DIAA COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C 29052268 RFTSSZJZXOSICM-GRSHGNNSSA-N 317.392 4.487 0 50 DIAA investigational COC(=O)C(C)(C)c1nc(-c2ccc(C)cc2C)sc1C 241316826 LVFCHGZIARHJJA-UHFFFAOYSA-N 303.427 4.186 0 50 DIAA COC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H]3C2)cc1 322031105 HOVIHRWHVPUKBV-CWRNSKLLSA-N 315.413 4.018 0 50 DIAA O=C(Nc1ccccc1)[C@H]1C[C@H]1c1ccc(Br)cc1 494984266 NGCIJWRNFUPBIV-GJZGRUSLSA-N 316.198 4.191 0 50 DIAA Cc1cccc2oc(C(=O)N[C@@H](C)c3cnn(C(C)C)c3)cc12 932633935 UNSUZXCAJYPBOT-ZDUSSCGKSA-N 311.385 4.010 0 50 DIAA CCS[C@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1670120432 PACGMGHMHWBIBZ-YVSFHVDLSA-N 324.534 4.319 0 50 DIAA CC[C@]12C[C@H]1CN(Cc1cnc(-c3ccccc3OC)s1)C2 1772808806 BRTTWFDMWZFPMP-SCLBCKFNSA-N 314.454 4.051 0 50 DIAA Fc1cccc2[nH]c(CN3CCC[C@H]([C@H]4CCCCO4)C3)cc12 1875267680 BKTMQXHIDRXDTK-IFXJQAMLSA-N 316.420 4.088 0 50 DIAA Clc1nc(N2CCCC2)sc1-c1ocnc1CC1CC1 2356149293 SXJWNIBYOZTRIL-UHFFFAOYSA-N 309.822 4.004 0 50 DIAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCc1ccccc1 281557 IWNIDQWZTZXIBU-CYBMUJFWSA-N 319.857 4.180 0 50 DIAA COc1ccc(-c2cn3ccc(C)cc3n2)cc1Br 390660 QNSRUONBZCCONU-UHFFFAOYSA-N 317.186 4.081 0 50 DIAA COc1ccc2c(=O)c(Oc3ccccc3F)coc2c1C 459066 QXMGUFLMTDOLHX-UHFFFAOYSA-N 300.285 4.041 0 50 DIAA COc1ccc(OC)c(NC(=S)Nc2cc(C)cc(C)c2)c1 612704 ABRNXGBWJWRPIT-UHFFFAOYSA-N 316.426 4.130 0 50 DIAA CC[C@@H](C)NC(=O)C[C@H](c1ccccc1)c1cc(C)ccc1O 615931 PJBIDBGHDIJLDC-NVXWUHKLSA-N 311.425 4.137 0 50 DIAA O=C(Nc1ccccc1)c1cccnc1Nc1ccc(F)cc1 1075605 TYAPONJYMHROCS-UHFFFAOYSA-N 307.328 4.217 0 50 DIAA COc1cc(C)ccc1OCCCOc1cccc2cccnc12 2991308 TXKOOWWBZNFNPT-UHFFFAOYSA-N 323.392 4.400 0 50 DIAA O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(C2CCSCC2)C1 12387080 DXZUGEBKHROFSJ-CQSZACIVSA-N 323.889 4.130 0 50 DIAA O=C(Nc1ccc(Oc2cccnc2)cc1)N1C[C@@H]2CCC[C@H]1C2 96136753 TYKRMDMXZUXLPZ-ZBFHGGJFSA-N 323.396 4.280 0 50 DIAA CSc1ccccc1C(=O)Nc1c(F)cccc1NC1CC1 194361556 QGBAFJUWWPEXMN-UHFFFAOYSA-N 316.401 4.374 0 50 DIAA Cc1cc(NC[C@H]2CCCOC2)c2ccc(C(F)(F)F)cc2n1 1529171723 AICOZJMCFQTAMX-GFCCVEGCSA-N 324.346 4.401 0 50 DIAA CC1(C)C[C@]1(CN[C@H](CCCN)c1ccccc1)c1ccccc1 1875344611 MUSSEACIFVNJEM-IRLDBZIGSA-N 322.496 4.424 0 50 DIAA O=C(/C=C/c1ccc2ccccc2c1)OCCc1cncs1 2325736010 DGFGDZRSSAHCJM-SOFGYWHQSA-N 309.390 4.095 0 50 DIAA Cc1ccccc1[C@H](CC(C)C)NC[C@@H](CO)Cc1ccco1 2325744552 FVLPXQYKBKRCFR-PXNSSMCTSA-N 315.457 4.116 0 50 DIAA CC(=O)Nc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 168956 PIKBUAQLZAAWMJ-UHFFFAOYSA-N 322.408 4.096 0 50 DIAA Cc1cc(Br)c(NC(=O)c2ccc(F)cc2)cc1C 465924 XYXKXBZTNMHCRK-UHFFFAOYSA-N 322.177 4.457 0 50 DIAA CCN(CC)C(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 815143 VZNIRVRYGJEJKP-UHFFFAOYSA-N 313.184 4.130 0 50 DIAA O=c1[nH]c(/C=C/c2ccccc2)nc2sc3c(c12)CCCC3 12402871 VLORCJSLBLQLOO-ZHACJKMWSA-N 308.406 4.034 0 50 DIAA Fc1ccc2[nH]c([C@@H]3CCCN3Cc3ccsc3)nc2c1 77300715 OTATZFDTAXPHTC-HNNXBMFYSA-N 301.390 4.101 0 50 DIAA CC[C@@H](OC1CCCCC1)C(=O)Nc1cccc2[nH]ccc12 152296092 ARYTVQKQLYBXPO-QGZVFWFLSA-N 300.402 4.234 0 50 DIAA CC1(C)C[C@H](N[C@H]2CCOC3(CCC3)C2)c2cc(F)ccc2O1 1329658771 HQFCAFHFQUFUSK-HOCLYGCPSA-N 319.420 4.119 0 50 DIAA Oc1ccc(-c2ccc(C(F)(F)F)nc2)cc1OC(F)(F)F 1772709010 HDKIUYQFWVZGGC-UHFFFAOYSA-N 323.192 4.372 0 50 DIAA CN(C)c1ccc(-c2nnc(SCc3ccccc3)o2)cc1 77098 HQCFYLJMBRTBHX-UHFFFAOYSA-N 311.410 4.095 0 50 DIAA CC(=O)CSc1ncnc2sc(-c3ccccc3)cc12 91789 FHGYGOURWHLFKB-UHFFFAOYSA-N 300.408 4.039 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(Cl)cc2OC)cc1 401535 KUDCPNMGKZRCLN-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA O=C(Nc1ccc2c(c1)OCO2)c1ccccc1-c1ccccc1 618263 DGLKEBYKQJWFLH-UHFFFAOYSA-N 317.344 4.335 0 50 DIAA COc1ccccc1CNC(=O)c1ccccc1-c1ccccc1 618447 RRNHWAZJFOFUQD-UHFFFAOYSA-N 317.388 4.292 0 50 DIAA CC(C)OC(=O)c1cc(-c2cccc(O)c2)nc2ccccc12 1459241 UAKIYSYMHYFPCT-UHFFFAOYSA-N 307.349 4.173 0 50 DIAA Brc1ccc(OCCCCN2CCCCC2)cc1 2494126 VKQPDDYIAYQLKV-UHFFFAOYSA-N 312.251 4.094 0 50 DIAA C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2545075 YWYQTGBBEZQBGO-KWHHLLRUSA-N 320.517 4.387 0 50 DIAA endogenous Cc1ccc(OCCOc2cccc(C(F)(F)F)c2)c(C=O)c1 2876950 DHHIQBYFRBTUPV-UHFFFAOYSA-N 324.298 4.284 0 50 DIAA FC(F)(F)c1cccc(C[n+]2ccc(-c3ccccc3)nc2)c1 3131460 BGPCCJSSDKOILU-UHFFFAOYSA-N 315.318 4.103 0 50 DIAA CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)ccc1OC 4133282 SWNYMCPMYKWPEZ-UHFFFAOYSA-N 315.457 4.152 0 50 DIAA O=C(COc1c(Cl)cc(Cl)cc1Cl)N1CCCCC1 4543220 BLGIEOYYHRTOSH-UHFFFAOYSA-N 322.619 4.038 0 50 DIAA CCCN1CCC(NC2c3ccccc3-c3ccccc32)CC1 4834326 XDJASFMZCNJRBH-UHFFFAOYSA-N 306.453 4.220 0 50 DIAA C[C@H](NC(=O)Nc1ccc(Cl)cc1Cl)c1cccnc1 13744317 WLRZRILKZISFCX-VIFPVBQESA-N 310.184 4.271 0 50 DIAA COCCC[C@H]1CCCN(C(=O)c2ccc3sccc3c2)C1 91646164 ZGMCKQCANLHMCU-CQSZACIVSA-N 317.454 4.180 0 50 DIAA COc1ccc(-c2nc(N)sc2-c2ccccc2)cc1OC 144217427 ZSFQEPMICSQYIG-UHFFFAOYSA-N 312.394 4.077 0 50 DIAA O=C(Nc1ncccc1-c1ccccc1)[C@H]1Cc2ccccc21 253425638 JSXYUFGOXUCQLU-SFHVURJKSA-N 300.361 4.027 0 50 DIAA O=C(O)C[C@H]1CCCN(Cc2cc(Cl)ccc2Cl)CC1 299745962 UHWQDRVIDZPTJK-NSHDSACASA-N 316.228 4.070 0 50 DIAA CCCCN(Cc1ccco1)C(=O)Nc1ccc(Cl)nc1C 299755237 BXKBBWNUGOXVDA-UHFFFAOYSA-N 321.808 4.471 0 50 DIAA Cc1cc(C[C@@H](C)NCC2CCCCC2)n(-c2ccccc2)n1 1178231941 KGJURADMLFJSRX-MRXNPFEDSA-N 311.473 4.282 0 50 DIAA Cc1occc1-c1nnc(S[C@@H]2CCCc3cccnc32)o1 1458784953 STNJYBVUBABCGK-CYBMUJFWSA-N 313.382 4.203 0 50 DIAA Cc1cc(O)c(Cl)cc1-c1ccc(C(=O)NC(C)C)s1 1772707092 RADYIELCQWWYES-UHFFFAOYSA-N 309.818 4.221 0 50 DIAA Cn1nc(C2CCCCC2)cc1NC(=O)[C@H]1CC2CCC1CC2 1875357451 HXLWKJRJABCBLS-XUJLQICISA-N 315.461 4.233 0 50 DIAA CCOC(=O)c1ccc2nc(C)cc(Nc3cccc(O)c3)c2c1 81064 ABUYBSFUDUZBMR-UHFFFAOYSA-N 322.364 4.169 0 50 DIAA COc1ccccc1N1COc2cc(C)c(Cl)c(C)c2C1 107718 NJOSMJSPPJPLTH-UHFFFAOYSA-N 303.789 4.322 0 50 DIAA COc1ccc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1 196363 NVXZIKKGGPKDLD-MRXNPFEDSA-N 319.813 4.127 0 50 DIAA Cc1cccc(NC(=O)NC(=O)c2ccc3ccccc3c2)c1 209077 NVIZYMXTVIRYFA-UHFFFAOYSA-N 304.349 4.110 0 50 DIAA CCc1ccccc1NC(=O)c1cccc(Br)c1 241860 SALAACRMWUXPGA-UHFFFAOYSA-N 304.187 4.264 0 50 DIAA COc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 276237 UHQAOZKHUQIJKC-UHFFFAOYSA-N 310.275 4.358 0 50 DIAA C[C@H](CCc1ccccc1)NC1CCN(Cc2ccccc2)CC1 1229318 SFFYUXMUPIMEJO-LJQANCHMSA-N 322.496 4.262 0 50 DIAA CCCCC(=O)Nc1ccc(C(=O)N2CCc3ccccc32)cc1 2857953 PBVLZRXMKBGMID-UHFFFAOYSA-N 322.408 4.018 0 50 DIAA C[C@H](NCc1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2 3877090 NBYVHZCBQXBVFZ-HILYYZTDSA-N 323.484 4.268 0 50 DIAA CC[C@H](NC(=S)Nc1cc(C)ccc1OC)c1ccccc1 13931565 GEDOGKICSGEULJ-HNNXBMFYSA-N 314.454 4.441 0 50 DIAA Cc1cc([C@H]2CCCN2C(=O)Nc2cc(Cl)ccc2C)on1 47346899 NFSNMPSWMJVQEO-CQSZACIVSA-N 319.792 4.314 0 50 DIAA CC(C)c1ccc(I)c(Br)c1 63339622 YPAAYRSBEOPROG-UHFFFAOYSA-N 324.987 4.177 0 50 DIAA in-vitro CCn1cc(CN2CCCC[C@@H]2c2cccc(F)c2)c(C)n1 72453847 UBPMSHHPPCSOKW-GOSISDBHSA-N 301.409 4.078 0 50 DIAA O=C1CCCC[C@]1(NCCCOc1ccccc1)c1ccccc1 96027265 DIMCBBSBDXBNEX-NRFANRHFSA-N 323.436 4.084 0 50 DIAA C1CCC(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)CC1 244633359 GBNBYPBMSVRMBX-WOJBJXKFSA-N 304.522 4.296 0 50 DIAA CC(C)c1cc(C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C)no1 252493107 MZJFTWXPPSHRAJ-GDBMZVCRSA-N 312.413 4.206 0 50 DIAA O=C(c1cc(O)ccc1Cl)N1CCCC[C@H]1c1ccco1 331983867 YKIKOVJPDOWRSI-AWEZNQCLSA-N 305.761 4.006 0 50 DIAA Cc1ccnc([C@H]2CCN(C(=O)c3csc4ccccc34)C2)c1 408524429 BYKMECDKTWBPCD-AWEZNQCLSA-N 322.433 4.234 0 50 DIAA O=C(c1cc(Cl)c[nH]1)N(Cc1ccncc1)C1CCCCC1 426544632 DNUCJCYWVCYFBV-UHFFFAOYSA-N 317.820 4.038 0 50 DIAA CC(C)C[N@]1C[C@@H]1COc1ccc(Cl)cc1-c1cccnc1 1875382164 STKQMQQRZAAOTK-IIBYNOLFSA-N 316.832 4.121 0 50 DIAA C[C@@H](CNc1nccc2ccncc12)Oc1ccc(Cl)cc1 2325855743 NIIMFJJCXATUGQ-LBPRGKRZSA-N 313.788 4.163 0 50 DIAA CSc1ccccc1C(=O)Nc1ccccc1Br 382783 AUOLHXXSHKUEAL-UHFFFAOYSA-N 322.227 4.423 0 50 DIAA C[C@H](CCc1ccccc1)NC(=O)Nc1ccc(Cl)cc1 407538 REVHRXIGPSFHEQ-CYBMUJFWSA-N 302.805 4.483 0 50 DIAA CCCCOc1cc2oc(=O)c3c(c2cc1CC)CCCC3 1902694 LSMBDCCBZZOCFH-UHFFFAOYSA-N 300.398 4.413 0 50 DIAA CCc1cc(=O)oc2cc(OC/C=C/c3ccccc3)ccc12 2954452 AJGSKTPHSHHZST-RMKNXTFCSA-N 306.361 4.448 0 50 DIAA COc1c(C)cccc1C(=O)Nc1cccc2ccc(C)nc12 6697892 OSGLGNZQIDUBBB-UHFFFAOYSA-N 306.365 4.113 0 50 DIAA CC(C)CC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1 9259309 OTXSNWKIGRWNIJ-UHFFFAOYSA-N 314.360 4.063 0 50 DIAA Fc1ccc(NC(=S)NC2C3CC4CC(C3)CC2C4)c(F)c1 17056121 LMUYOQAKVNUDIO-UHFFFAOYSA-N 322.424 4.076 0 50 DIAA Cn1c(SCc2ccccc2)nnc1-c1c[nH]c2ccccc12 17949163 WXVIIRPVCSPCFQ-UHFFFAOYSA-N 320.421 4.256 0 50 DIAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(C2CCCC2)s1 17950378 BZDYONHMBFGRDS-UHFFFAOYSA-N 322.821 4.493 0 50 DIAA c1ccc(CO[C@@H]2CCCN(Cc3cc4ccccc4o3)C2)nc1 72146581 SPPTXLODRYQZNH-GOSISDBHSA-N 322.408 4.009 0 50 DIAA O=C(CCc1ccccc1)[C@@H]1CCCN(Cc2ccsc2)C1 72434386 SNWUDLOAKLDHSR-GOSISDBHSA-N 313.466 4.162 0 50 DIAA Cc1nc([C@@H](C)N(C)C(=O)c2ccc(Cl)s2)c(C)s1 82108744 NCDHNVDZSYTLPR-SSDOTTSWSA-N 314.863 4.308 0 50 DIAA CCn1c(C)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1C 229852494 WGHSPBJLLGPGJE-IDHHARJASA-N 302.462 4.069 0 50 DIAA C1=C2CCCN(Cc3ccccc3)[C@H]2[C@H]2C[C@H]1[C@H]1CCCCN1C2 253588749 QPTSSKVKONTWPB-FNAHDJPLSA-N 322.496 4.082 0 50 DIAA C[C@H]1C[C@H](C)CC[C@@H]1NC(=O)NC1CCC(C2CCC2)CC1 1311992414 XHJKHRMJNUTHMK-RAGICBKZSA-N 306.494 4.469 0 50 DIAA Cc1ccccc1-c1ncc(-c2nccn2C2(C3CC3)CC2)cn1 1857672574 GCSNCBFIRMRPHX-UHFFFAOYSA-N 316.408 4.215 0 50 DIAA Cc1nn(C(C)(C)C)c(C)c1N[C@@H](C)c1cccc(O)c1F 2325760460 FOVMAWYEJZOPSO-JTQLQIEISA-N 305.397 4.273 0 50 DIAA Cc1ccc(C)c(N2C(=O)c3cccc4cccc(c34)C2=O)c1 49204 XDUZUMXOFGHIDT-UHFFFAOYSA-N 301.345 4.257 0 50 DIAA O=C(Cc1nc2ccccc2o1)c1ccc(C(F)(F)F)cc1 154030 DUHDMGAFVNCQDG-UHFFFAOYSA-N 305.255 4.272 0 50 DIAA in-vitro COc1ccc(Cl)cc1NC(=O)C[C@@H](C)c1ccccc1 304084 JPXPUXXVYZLUGN-GFCCVEGCSA-N 303.789 4.481 0 50 DIAA COc1ccc(/C=C/C(=O)O)cc1COc1ccc(Cl)cc1 374005 QYEFTSSKRKWPDA-YCRREMRBSA-N 318.756 4.025 0 50 DIAA CCOc1ccccc1OCCOc1c(C)cc(C)cc1C 2984990 STPSLRCSSIFIQF-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA COCCN(Cc1nc(-c2ccc(Cl)cc2)oc1C)C(C)C 14975400 CLWVTYRRQMJGFA-UHFFFAOYSA-N 322.836 4.160 0 50 DIAA CC[C@H](C)N(Cc1sccc1C)C(=O)CCc1ccncc1 55253511 XSMWSGHAXASUJN-HNNXBMFYSA-N 316.470 4.211 0 50 DIAA CCCCC1COC(c2ccc(Br)c(F)c2)OC1 98087490 UQPFFOMFEDRJOH-UHFFFAOYSA-N 317.198 4.440 0 50 DIAA CCc1cs/c(=N/c2ccc(Br)cc2)n1CC 100262556 ZSKJARRVDNZHBO-FYWRMAATSA-N 311.248 4.127 0 50 DIAA COc1cccc(F)c1NC(=O)c1cc2c(s1)CC[C@H](C)C2 184431165 RQOIPPURKWUXEB-JTQLQIEISA-N 319.401 4.273 0 50 DIAA COCCN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CCC[C@H]1C 225437956 HXADEOUVCSFKGW-IUODEOHRSA-N 310.825 4.009 0 50 DIAA Cc1cccc([C@H](NC(=O)c2ccc(OC(C)C)cc2)C2CC2)n1 299767721 JVRKBTRRHSCART-LJQANCHMSA-N 324.424 4.058 0 50 DIAA Cc1cc(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12 37952 YZUOXXDCYNUJFX-UHFFFAOYSA-N 300.741 4.334 0 50 DIAA COc1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1 291808 YTQBFODUZOCMER-UHFFFAOYSA-N 302.182 4.316 0 50 DIAA CC(=O)Nc1cc(C)ccc1CCc1ccc(C)cc1NC(C)=O 390421 NITIYMKNPIHGPM-UHFFFAOYSA-N 324.424 4.005 0 50 DIAA CCCCC(=O)Nc1nn(CC)c2nc3c(C)cccc3cc12 2367964 KRPOSOCRMCLWBS-UHFFFAOYSA-N 310.401 4.042 0 50 DIAA Cc1cc(C)nc(SCc2cccc(Br)c2)n1 2751184 NYOFGYURPNNFKU-UHFFFAOYSA-N 309.232 4.148 0 50 DIAA CC[C@@H](C)NCCCOc1c(C)cc(C)cc1Br 2822469 VGOLDQYBUVZFOS-CYBMUJFWSA-N 314.267 4.223 0 50 DIAA CCCCc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 3442973 NITLBKFNUUZRDB-UHFFFAOYSA-N 303.427 4.138 0 50 DIAA O=C(Nc1ccc(Cl)cc1)c1ccc(OC2CSC2)cc1 4974093 GMAUHGNPQQAGCY-UHFFFAOYSA-N 319.813 4.087 0 50 DIAA CCOc1ccc(NC(=O)Cc2coc3ccc(C)cc23)cc1 6809729 CHAMPBMWHYXVMR-UHFFFAOYSA-N 309.365 4.321 0 50 DIAA c1ccc(-c2ncn(CCN3CCCCC3)c2-c2ccoc2)cc1 65399395 WKGLWSIIWNZOGJ-UHFFFAOYSA-N 321.424 4.296 0 50 DIAA CC(=O)N[C@H]1C[C@@H](c2ccc(C(C)(C)C)cc2)O[C@@H](C(C)C)C1 65420333 ZPEJDMOKRUVDSJ-QRVBRYPASA-N 317.473 4.365 0 50 DIAA O=C1CC2(CCCCC2)CN1Cc1cncn1C1CCCCC1 95500482 DVSWZIZKVJJNLP-UHFFFAOYSA-N 315.461 4.071 0 50 DIAA Cc1ccc(NCc2ncccn2)cc1OCC1CCCCC1 190379693 KUUKQLFSVVVGLB-UHFFFAOYSA-N 311.429 4.356 0 50 DIAA CCc1ccccc1NC(=O)N[C@@H]1CCOc2c(C)cccc21 191894190 QFIRHMBFJAAVQU-QGZVFWFLSA-N 310.397 4.203 0 50 DIAA CC[C@H](C)N(Cc1ccncc1)C(=O)c1ccc(C)n1C(F)F 1506418882 KPGGKIARZBJIBH-LBPRGKRZSA-N 321.371 4.028 0 50 DIAA CCc1cccc(C)c1NS(=O)(=O)c1cc(C)c(C)cc1C 1875318375 HWNDKWSSMJMCPV-UHFFFAOYSA-N 317.454 4.283 0 50 DIAA COC(=O)c1c(C)oc2ccc(OCc3cccc(F)c3)cc12 86261 NXVNNCCYTPCGSN-UHFFFAOYSA-N 314.312 4.246 0 50 DIAA CC[C@@]1(c2csc(Nc3ccccc3C)n2)CCC(=O)O1 345971 VZQYOGBMAINOEG-INIZCTEOSA-N 302.399 4.137 0 50 DIAA CC[C@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(C)c2)C1 2558453 UEUPRDMJDINFGH-LBPRGKRZSA-N 314.454 4.406 0 50 DIAA COc1ccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)cc1 4651985 ZQZABHXTSVSWRN-UHFFFAOYSA-N 307.349 4.225 0 50 DIAA Cc1ccc(CN2CCN(c3cc(C)ccc3C)CC2)c(C)c1 4980973 ZJAQIOLEGUNBES-UHFFFAOYSA-N 308.469 4.242 0 50 DIAA Cc1cc(C)cc(COc2ccc(CO)cc2Br)c1 29753863 WNNCOLMJGGPEQW-UHFFFAOYSA-N 321.214 4.137 0 50 DIAA in-vitro CN1CCC(CCn2ccnc2-c2c(F)cccc2Cl)CC1 67872744 SOZVPBLILGQSJA-UHFFFAOYSA-N 321.827 4.075 0 50 DIAA Cc1c(C(=O)N2CCCCCCC2)n(C)c2ccc(F)cc12 97785014 LMIBLCGPHWKBAD-UHFFFAOYSA-N 302.393 4.032 0 50 DIAA Cc1cc(C(=O)N2CCC(F)(F)CC2)c2ccc(Cl)cc2n1 214997601 BSZSMPTUOSVWFR-UHFFFAOYSA-N 324.758 4.068 0 50 DIAA C[C@H](c1ccco1)N(C)C(=O)Nc1nc(C2CCC2)cs1 282571681 BBRFCMIKJJAHEE-SNVBAGLBSA-N 305.403 4.229 0 50 DIAA CCCn1c(CNc2cccc(C(=O)O)c2C)nc2ccccc21 325130676 KFRCMPXUSMEEIA-UHFFFAOYSA-N 323.396 4.065 0 50 DIAA Clc1ccc2c(NCCCOC3CCCCC3)ncnc2c1 608360516 GJWBCHVVPHNFGK-UHFFFAOYSA-N 319.836 4.435 0 50 DIAA COCC1(CNC(=O)c2ccc(-c3ccccc3C)cc2)CCC1 824347194 QWJSDEQHJGLHGB-UHFFFAOYSA-N 323.436 4.209 0 50 DIAA Cc1cccc(Cl)c1NC(=O)c1cnc(CC2CC2)s1 889283488 IZLHNMLIWGSYFG-UHFFFAOYSA-N 306.818 4.310 0 50 DIAA O=C(Nc1cccc(C2CC2)n1)N1CCC[C@H]1c1ccc(O)cc1 931552560 ZAIGLSSBOZJWDK-KRWDZBQOSA-N 323.396 4.034 0 50 DIAA Cc1cc(NC(=O)NC[C@@H]2C[C@@]23CC3(F)F)cc(C)c1Cl 2325865298 WUISLHGJJHQUKW-IINYFYTJSA-N 314.763 4.124 0 50 DIAA CC(C)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 360006 YFUHIBVZUIJZMO-UHFFFAOYSA-N 322.364 4.280 0 50 DIAA aggregator CCN(CC)c1ccc(NC(=O)Nc2ccccc2OC)cc1 401505 HAQOTUDNWKIDLT-UHFFFAOYSA-N 313.401 4.185 0 50 DIAA CC(C(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1 1184115 WXDLWHMDXBDESX-UHFFFAOYSA-N 315.416 4.309 0 50 DIAA O=C1S/C(=C/c2ccco2)C(=O)N1c1ccc(Cl)cc1 1195961 KUCQDHZGPVWLJE-XYOKQWHBSA-N 305.742 4.174 0 50 DIAA CCOC(=O)N[C@@H](c1cccc(Cl)c1)[C@@H]1CCCCCC1=O 1394521 VTSQWOUUCINPRV-ZBFHGGJFSA-N 323.820 4.277 0 50 DIAA C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(CC1=O)C2 4044743 KFVUFODCZDRVSS-XGBBNYNSSA-N 318.457 4.443 0 50 DIAA biogenic,investigational COc1cc(OC)cc(C(=O)Nc2ccccc2C(C)(C)C)c1 5443262 PQCKOIFZUUBGBG-UHFFFAOYSA-N 313.397 4.254 0 50 DIAA CCc1cc2c(=O)n(-c3ccccc3CC)c(=S)[nH]c2s1 6621439 GKMXIJGEPILIAZ-UHFFFAOYSA-N 316.451 4.235 0 50 DIAA CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(Cl)c(Cl)c1 8553274 SDPUJZCHSFLDDN-VBNZEHGJSA-N 314.256 4.291 0 50 DIAA C[C@H](Sc1ccc2ccccc2n1)C(=O)Nc1ccc(O)cc1 11907402 JAFHCMVLWTVBNO-LBPRGKRZSA-N 324.405 4.060 0 50 DIAA Cc1oc(-c2ccoc2)nc1CN1CCC[C@H]1c1nccs1 14981280 AJKGNYSPZBKVHS-AWEZNQCLSA-N 315.398 4.037 0 50 DIAA c1cc(-c2ccncc2)cc(-c2ccn(C[C@@H]3CCCCO3)n2)c1 19939992 LIMBIYDWODAZAS-IBGZPJMESA-N 319.408 4.181 0 50 DIAA O=C(c1ccc(F)cc1)N1CCC[C@H]1c1ccccc1Cl 36620581 FAPBKLRQDZCIEO-INIZCTEOSA-N 303.764 4.456 0 50 DIAA O=C(c1ccc2ncccc2c1)N1CC=C(c2cccs2)CC1 117721362 XJDGMTXDMQBKBB-UHFFFAOYSA-N 320.417 4.226 0 50 DIAA Cc1ccc([C@H]2C[C@H](C)CCN2C(=O)Nc2ccncc2F)o1 120525544 IIJUKCXCQQZARI-IAQYHMDHSA-N 317.364 4.127 0 50 DIAA CC(C)c1cnc(NC(=O)N2CCC(C(F)(F)F)CC2)s1 192394500 KTGNDVMFOISFRB-UHFFFAOYSA-N 321.368 4.073 0 50 DIAA Cc1nc(CN2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)co1 214976455 NRYKWNLXLJEHEN-IBGZPJMESA-N 309.413 4.220 0 50 DIAA C[C@H](NC[C@@H](O)c1ccsc1)C1(c2ccccc2)CCCC1 225566246 IAWLZWWTFKQTMF-MAUKXSAKSA-N 315.482 4.272 0 50 DIAA COc1ccccc1[C@H](C)NC(=O)[C@]1(C)CCCc2ccccc21 497813979 XNARRNLTPIYXAV-YCRPNKLZSA-N 323.436 4.167 0 50 DIAA CC[C@@H](NC[C@@H](O)c1ccccc1F)c1ccc(Cl)cc1 914573180 JAFZRKZFIZUMCX-IAGOWNOFSA-N 307.796 4.253 0 50 DIAA FC(F)(F)c1ccccc1-c1nccn1CC[C@@H]1CCCOC1 1857670469 OXBSDVQYMPDZOK-ZDUSSCGKSA-N 324.346 4.386 0 50 DIAA Cc1ccc(CCSc2ccc(Br)cc2)cn1 270991 AEFUSMHVLRNDPH-UHFFFAOYSA-N 308.244 4.487 0 50 DIAA O=C(Nc1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccccc1 409452 YACIYJIPBQGVRP-CABCVRRESA-N 316.198 4.191 0 50 DIAA COc1ccc(-c2nc3cc(NC(C)=O)ccc3o2)cc1Cl 451122 UFRBENOYGNELDK-UHFFFAOYSA-N 316.744 4.115 0 50 DIAA O=C(CSCc1ccccc1Cl)Nc1ccc(F)cc1 452208 JQGKUOLDPAFGCD-UHFFFAOYSA-N 309.793 4.351 0 50 DIAA Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(F)c(Cl)c1 609247 DQVNCYHREDZOCF-UHFFFAOYSA-N 322.723 4.130 0 50 DIAA Cc1cccc(OCCOC(=O)Nc2cccc(Cl)c2)c1 2983205 WXPSAHLJKWPXEP-UHFFFAOYSA-N 305.761 4.276 0 50 DIAA CSc1ccccc1C(=O)[C@H]1CCCN(C2CCCC2)C1 12201760 XOEIVUUUKKSYEN-AWEZNQCLSA-N 303.471 4.246 0 50 DIAA COc1ccc(CCNc2cc(C)c3ccccc3n2)cc1OC 22077554 YFKQHAVFDFQJSP-UHFFFAOYSA-N 322.408 4.215 0 50 DIAA FC(F)(F)C(Cl)(Cl)C(Cl)(Cl)C(F)(F)F 63148478 BZBLUUDREZEDDJ-UHFFFAOYSA-N 303.844 4.459 0 50 DIAA in-vitro Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2ccccn2)ccc1F 102806033 UTAYGULOSGZVPU-GGPHIMKMSA-N 310.416 4.440 0 50 DIAA Clc1ccc(CNCc2cccs2)cc1Br 137067859 UPEUAVORAHKOAG-UHFFFAOYSA-N 316.651 4.454 0 50 DIAA Cc1ccc(CCNC(=O)[C@@]2(c3cccs3)CC2(C)C)s1 222352784 IDWPWZLEHHFWFZ-KRWDZBQOSA-N 319.495 4.145 0 50 DIAA Fc1ccc(CN2CCC[C@H](c3ccncc3)C2)c(Cl)c1 241946719 UNKNHESEVWMSHB-AWEZNQCLSA-N 304.796 4.254 0 50 DIAA C=CC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)c(C(C)C)o1 328597214 FYJDYMPNKWLQGK-HNNXBMFYSA-N 310.397 4.315 0 50 DIAA C[C@H](NCc1nnc(C2CC2)s1)c1c(F)cccc1Cl 450681282 LZJSWCXEJHOJIH-QMMMGPOBSA-N 311.813 4.059 0 50 DIAA CCCC[C@H]1C=CCN1C(=O)c1cccc(-c2ccc(O)cn2)c1 534649821 LIPCNOMGUGRICB-KRWDZBQOSA-N 322.408 4.025 0 50 DIAA CCc1onc(C)c1CNc1cccc(-c2nc(C)c(C)[nH]2)c1 1776006716 ZFAWRGQGRJTGRX-UHFFFAOYSA-N 310.401 4.164 0 50 DIAA C[C@H](NCc1cccc(O)c1Cl)[C@H]1C[C@@H]1c1ccccc1 1875253225 NGEUELJYIRCWIU-APHBMKBZSA-N 301.817 4.327 0 50 DIAA Cc1ccc(-c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1 121323 VGMPHWJTRJQVEX-UHFFFAOYSA-N 323.436 4.490 0 50 DIAA Cc1ccc(COc2ccc(C=O)cc2Br)cc1 454213 DSRKQRVUZYZAMO-UHFFFAOYSA-N 305.171 4.149 0 50 DIAA COc1ccc(CCCC(=O)Nc2ccccc2F)c(C)c1 462371 MMQXUZXJMSJQSA-UHFFFAOYSA-N 301.361 4.104 0 50 DIAA CCc1ccc(CC)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 575948 FHZZEFQDHFCNRE-UHFFFAOYSA-N 317.454 4.229 0 50 DIAA CC[C@@H](NC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccc(C)cc1 2103130 YNILJFXCHPMPJX-TZMCWYRMSA-N 300.229 4.146 0 50 DIAA CCC(CC)C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 2836613 BYPWZXHKXNIDGE-UHFFFAOYSA-N 314.385 4.215 0 50 DIAA CC(C)(C)OC(=O)Nc1cccc(-c2cccc(C(=O)O)c2)c1 40449471 LDFRDLKJPCOLHU-UHFFFAOYSA-N 313.353 4.399 0 50 DIAA in-vitro NC[C@H](C(=O)Nc1cccc(-c2cccs2)c1)c1ccccc1 170048710 UNZCOKGWWLCQMG-KRWDZBQOSA-N 322.433 4.096 0 50 DIAA c1ccc2c([C@@H]3C[C@@H]3c3nc(Cc4ccon4)no3)cccc2c1 225595146 MQXGDIOHEXSKFV-IRXDYDNUSA-N 317.348 4.073 0 50 DIAA C[C@H](c1cccc(Br)c1)N(C)C(=O)OC(C)(C)C 230540809 RADPPCMHQBLTRG-SNVBAGLBSA-N 314.223 4.377 0 50 DIAA C[C@H](CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21)c1cccc(Cl)c1 263457162 BADSTPLBNYRNMS-UOJCXKCYSA-N 321.848 4.161 0 50 DIAA Cc1cc(F)c2nc(-c3ccc(Oc4cnccn4)cc3)[nH]c2c1 479180203 UHPXLFGMXMKJAE-UHFFFAOYSA-N 320.327 4.260 0 50 DIAA CC[C@H](NC[C@H](O)c1ccc(F)cc1)c1cccc(Cl)c1 746045486 LAHCBWQLYOPQOC-IRXDYDNUSA-N 307.796 4.253 0 50 DIAA CN(CC[C@H]1CCCCO1)c1nc2ccc(Cl)cc2s1 1506415089 VCNQAAKVPXKAHZ-GFCCVEGCSA-N 310.850 4.345 0 50 DIAA Cc1nn(C(C)C)c(C)c1C(=O)N1CCC(C2CCCC2)CC1 1875333637 FKHPOSBZUCQSKR-UHFFFAOYSA-N 317.477 4.123 0 50 DIAA Cc1cc([C@@H](C)NC[C@@H](CO)Cc2ccccc2C)c(C)s1 2325742201 KIHKPAIPESGLAI-WBVHZDCISA-N 317.498 4.175 0 50 DIAA CC1(C)CCc2cc(CN[C@@](C)(CO)C3CCCCC3)ccc21 2325842158 PXSVHDOABDRDLT-NRFANRHFSA-N 315.501 4.331 0 50 DIAA O=C(O[C@H](CCN1CCCCC1)c1ccccc1)c1ccccc1 1728951 QQSUYISWMCTZMC-HXUWFJFHSA-N 323.436 4.461 0 50 DIAA COc1ccccc1[C@H](CCNCc1ccco1)c1ccco1 2102752 TZHGLYOQWYMVTJ-KRWDZBQOSA-N 311.381 4.193 0 50 DIAA biogenic CCCc1cc(=O)oc2cc(OCc3ccccc3OC)ccc12 2430692 LVRCYMCFGRYJPW-UHFFFAOYSA-N 324.376 4.333 0 50 DIAA CC[C@H](C)NCCOc1c(Cl)cc(C)cc1Br 2823191 ASTKMBRWBNIVFC-JTQLQIEISA-N 320.658 4.178 0 50 DIAA CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 4026533 UOWOIGNEFLTNAW-KRWDZBQOSA-N 324.376 4.313 0 50 DIAA endogenous,in-man CC[C@H](C(=O)Nc1ccc(Cn2ccnc2)cc1)c1ccccc1 6668544 CBSQOIHODIWXJJ-IBGZPJMESA-N 319.408 4.064 0 50 DIAA CC(=O)Oc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 6747198 HOWPZFWTNCTLLX-UHFFFAOYSA-N 324.163 4.171 0 50 DIAA CC1(C)C[C@@](CC(=O)O)(c2cccc(C(F)(F)F)c2)CCO1 6755266 HQABJWNBCNVWRY-OAHLLOKOSA-N 316.319 4.007 0 50 DIAA Oc1cc(-c2ccco2)nc(SCc2cccc(Cl)c2)n1 16400129 QKSJJIZXDYKMDC-UHFFFAOYSA-N 318.785 4.388 0 50 DIAA Cc1cccc(CN2CCCC[C@@H]2c2ccc(CN(C)C)cc2)n1 72433199 AHVYQMXOLQTRBV-OAQYLSRUSA-N 323.484 4.179 0 50 DIAA Cc1cc(Cl)ccc1NC(=O)NCCCC[C@H]1CCCO1 97636539 VBYBQFKRKXFGEJ-AWEZNQCLSA-N 310.825 4.119 0 50 DIAA FC(F)(F)[C@@H]1CCC[C@H](Nc2cccc(-c3nnc[nH]3)c2)C1 128761526 ODDSMVITLMKVER-YPMHNXCESA-N 310.323 4.005 0 50 DIAA C[C@@H](Nc1cccc(C[S@](C)=O)c1)c1ccc(F)c(F)c1 170592760 BJBGLRNQBFQGKR-FIKIJFGZSA-N 309.381 4.016 0 50 DIAA Cc1ccc([S@](=O)/C(F)=C\COCc2ccccc2)cc1 195822439 YFGXJTYNLNXOEZ-LRJKXPEMSA-N 304.386 4.130 0 50 DIAA CC(=O)c1cc(CN2CCCC[C@H]2c2nccs2)cs1 216110082 QCJGWBKFAQUVHD-ZDUSSCGKSA-N 306.456 4.134 0 50 DIAA Cc1c([C@@H](C)NC(=O)CCC2CCOCC2)oc2ccccc12 241630857 PLXJOTAJXBTXHB-CQSZACIVSA-N 315.413 4.125 0 50 DIAA Cc1noc(-c2ccccc2)c1NC(=O)N1CCC[C@](C)(F)C1 297140466 JQCICYZCCGEMPB-KRWDZBQOSA-N 317.364 4.006 0 50 DIAA Cc1cnc(CN2CC3(CCCCC3)[C@@H]2c2ccccc2)cn1 459722735 VGEZPUNMEODCCW-IBGZPJMESA-N 307.441 4.292 0 50 DIAA Cn1c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc2ccccc21 731149544 OXLFYWMLYGNSAZ-HNNXBMFYSA-N 315.417 4.035 0 50 DIAA Cc1ccc(C(=O)Nc2cc(F)cc(N(C)C)c2)c2ncccc12 1616441400 GURVKLDMNVZKPG-UHFFFAOYSA-N 323.371 4.001 0 50 DIAA CC[C@@H]1C[C@H](n2ccnc2-c2ccc(Cl)c(F)c2)CCN1 1857740759 YHTIPQHIBWLJIY-CHWSQXEVSA-N 307.800 4.046 0 50 DIAA Oc1ccc2c(c1)CN(Cc1ccc(-c3ccncc3)cc1)CC2 1875338896 PQNDSSXCGURGMW-UHFFFAOYSA-N 316.404 4.013 0 50 DIAA COc1ccc2c(c1)c(C(=O)O)c(C)n2-c1ccc(Cl)cc1 186172 JDDYWRZEGDOCSH-UHFFFAOYSA-N 315.756 4.299 0 50 DIAA O=C(Nc1nc2ccc(Cl)cc2s1)c1ccccc1F 193824 VPOIMNOKLCUTLN-UHFFFAOYSA-N 306.749 4.341 0 50 DIAA COc1ccccc1-c1cc(C(=O)Nc2ccc(C)c(C)c2)no1 423730 IJJIEZNBPMKPMZ-UHFFFAOYSA-N 322.364 4.219 0 50 DIAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 868817 QIJSOMHUEWLUNS-UHFFFAOYSA-N 324.163 4.017 0 50 DIAA COc1ccccc1NC(=O)Cc1ccc(Cl)c(Cl)c1 2654364 BSXVEBVVUZJADG-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)cc1C 2759989 HMYHJBFCJDSYRL-HNNXBMFYSA-N 309.409 4.198 0 50 DIAA Cc1ccc(C(=O)NCCOc2c(C)cccc2C)cc1Cl 2839723 URXHURSRGFEWPM-UHFFFAOYSA-N 317.816 4.074 0 50 DIAA COc1c(C)cc(C(=O)c2cccc(Br)c2)cc1C 4241675 KWFIRZWGVDVOOF-UHFFFAOYSA-N 319.198 4.306 0 50 DIAA O=C(CCc1ccccc1Br)Nc1ccccc1 4542947 KRAWDUJLVJZLGW-UHFFFAOYSA-N 304.187 4.020 0 50 DIAA CC(C)(C)c1ccc2occ(CC(=O)Nc3nccs3)c2c1 12381760 VLLBZJCMFVWEFS-UHFFFAOYSA-N 314.410 4.368 0 50 DIAA O=c1[nH]c(-c2cccs2)nc2sc3c(c12)CCCCCC3 16193575 MRHBEKJRMPZJHC-UHFFFAOYSA-N 316.451 4.372 0 50 DIAA COc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(F)c2)c1 36620459 UCPQLZKYRXINET-QGZVFWFLSA-N 314.360 4.203 0 50 DIAA CC[C@H](C)N(C(=O)Cc1ccc(O)c(Cl)c1)C1CCCC1 55404892 PIXNUWBMYGVRLZ-LBPRGKRZSA-N 309.837 4.158 0 50 DIAA FC(F)(F)c1ccccc1CN1CCCC2(CCOCC2)C1 97370529 UHWJBTCGLLPWOO-UHFFFAOYSA-N 313.363 4.098 0 50 DIAA Cc1cscc1NC(=O)N[C@H]1CC(C)(C)Oc2ccccc21 124065649 YKTFRVHDMSBLSQ-ZDUSSCGKSA-N 316.426 4.480 0 50 DIAA C[C@H](CCC(=O)N(Cc1ccncc1)C1CC1)c1ccccc1 127777717 RBYFZBMRAYHDEY-MRXNPFEDSA-N 308.425 4.157 0 50 DIAA CC(C)c1nsc(COC(=O)/C=C/c2ccc(Cl)cc2)n1 170595888 YURJJEHPYPTHFH-VMPITWQZSA-N 322.817 4.072 0 50 DIAA CN(CCc1ccncc1)C(=O)c1cccc(-c2ccccc2)c1 215842904 DTKDTGTXKDTZSS-UHFFFAOYSA-N 316.404 4.063 0 50 DIAA c1ccc(CSc2nc(-c3ccccn3)nc3c2CCC3)cc1 301324837 XVXWGUNDDOPMCL-UHFFFAOYSA-N 319.433 4.320 0 50 DIAA Cc1nc([C@H]2CCCN2c2cccc(C(F)(F)F)n2)cs1 302448152 RPJOYHGGHTZOKT-LLVKDONJSA-N 313.348 4.207 0 50 DIAA Cc1cc(C)cc(C(=O)Nc2c[nH]nc2-c2ccccc2F)c1 468043760 BTCPUWGPTPEHBX-UHFFFAOYSA-N 309.344 4.085 0 50 DIAA Fc1ccc(-c2ccc(-c3nnc([C@H]4CCCO4)o3)s2)cc1 1326068329 XAJGQCXVTYVSHH-GFCCVEGCSA-N 316.357 4.456 0 50 DIAA COCC[C@H]1CCCN(c2cc(C)c3ccc(C)c(C)c3n2)C1 1704343320 GLKBYKWRIJOQFK-QGZVFWFLSA-N 312.457 4.413 0 50 DIAA C[C@@H](CC(=O)N1CCC[C@H]1c1nccs1)c1ccc(F)cc1 1775988604 DBFCFORMFXZQLS-WFASDCNBSA-N 318.417 4.140 0 50 DIAA Cc1cccc(C(F)(F)F)c1NC(=O)c1cc(C2CC2)no1 1775999833 YQLVVPIDVHLNKX-UHFFFAOYSA-N 310.275 4.132 0 50 DIAA CN1C=CC(=CC=C2C=Nc3ccc(Br)cc32)C=C1 1857524635 OMKSALQWENVUHQ-UHFFFAOYSA-N 313.198 4.448 0 50 DIAA COc1ccccc1OC(=O)C(c1ccccc1)c1ccccc1 38439 LSFZZWRTRCMTKV-UHFFFAOYSA-N 318.372 4.433 0 50 DIAA Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 123045 VHHFGVFUDZMDCD-UHFFFAOYSA-N 323.577 4.493 0 50 DIAA Cc1c(Cl)c(=O)oc2cc(OCc3ccc(F)cc3)ccc12 304590 JGFALGPWDPDNKC-UHFFFAOYSA-N 318.731 4.473 0 50 DIAA CCOc1ccccc1-c1noc(-c2ccc(Cl)cc2)n1 1070039 ZXMIYLZLJPEUPN-UHFFFAOYSA-N 300.745 4.456 0 50 DIAA CCOc1ccccc1NC(=O)[C@H](C)Oc1cc(C)ccc1C 4841862 IDHNTGGTANAPHB-HNNXBMFYSA-N 313.397 4.108 0 50 DIAA O[C@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 4977892 DLJIWGXIMPFJLY-INIZCTEOSA-N 317.816 4.089 0 50 DIAA CC[C@@H](C(=O)Nc1ccc(Cn2ccnc2)cc1)c1ccccc1 6668545 CBSQOIHODIWXJJ-LJQANCHMSA-N 319.408 4.064 0 50 DIAA CSc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1Cl 12380937 LFXRFYVDUPPOEE-LLVKDONJSA-N 321.829 4.468 0 50 DIAA CC(C)c1cccc(C(C)C)c1OCCCN1CCOCC1 19721111 QCANJOSWISLNTL-UHFFFAOYSA-N 305.462 4.035 0 50 DIAA FC(F)(F)COCCCSc1nnc(C2CCCCC2)o1 133072628 CVDCFJRVTMGHBC-UHFFFAOYSA-N 324.368 4.178 0 50 DIAA Clc1ccsc1CNCc1csc(-c2ccco2)n1 193153753 WHUZCGYXLOMMFX-UHFFFAOYSA-N 310.831 4.408 0 50 DIAA Cc1nc2ccccc2nc1CN1CCCC[C@H]1c1nccs1 195439654 ABHDLQOJBTUHFV-KRWDZBQOSA-N 324.453 4.122 0 50 DIAA Cn1ccc2ccc(NC(=O)N3C[C@@H]4CCCCCC[C@@H]43)cc21 1875262373 NBIBJFBFKKJASY-RDJZCZTQSA-N 311.429 4.365 0 50 DIAA Cc1ccc(CNc2nccc(N(C)c3ccccc3)n2)s1 1875336016 PQJVONISHDTRBO-UHFFFAOYSA-N 310.426 4.227 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2ccc(C)c(Cl)c2)c1 363434 QBCZIRFAEVTQFJ-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA Cn1c(SCc2cccc(Cl)c2)nnc1-c1ccco1 527442 LFJVHRDTTPMBSX-UHFFFAOYSA-N 305.790 4.021 0 50 DIAA CC(=O)c1sc(Nc2ccc(OC(F)(F)F)cc2)nc1C 1017428 HLIGIEZEFARWPW-UHFFFAOYSA-N 316.304 4.296 0 50 DIAA Cc1ccc2c(c1)CCCN2C(=O)c1cc(-c2cccs2)on1 2802810 IXBAJVBHVAOOQS-UHFFFAOYSA-N 324.405 4.305 0 50 DIAA CCCN1CCC(NCC(c2ccccc2)c2ccccc2)CC1 4612725 RHELSOOBFHKAIG-UHFFFAOYSA-N 322.496 4.283 0 50 DIAA CCOc1ccc(NC(=O)CSc2cccc(Cl)c2)cc1 5013741 VLOYXXFDZKNEDO-UHFFFAOYSA-N 321.829 4.470 0 50 DIAA CCN(CC)C(=O)[C@@H](C)Sc1cc(C)c2cccc(C)c2n1 11907455 HBJPPOOBYKDHFZ-CQSZACIVSA-N 316.470 4.201 0 50 DIAA CCC(CC)c1cc(C(=O)N2CCC[C@H]2C2CCCC2)on1 152025316 CTFQYAPRDJCRFZ-INIZCTEOSA-N 304.434 4.373 0 50 DIAA CC(C)c1nc(C(=O)Nc2ccc3scnc3c2)cs1 171451061 NYXAUCRTSKIWIY-UHFFFAOYSA-N 303.412 4.129 0 50 DIAA Cc1ccc(-c2cc(NC(=O)Nc3ccc(F)cc3C)[nH]n2)o1 225851660 CDSXNBALJQVRMB-UHFFFAOYSA-N 314.320 4.070 0 50 DIAA C[C@H](C(=O)Nc1cccc(F)c1)N1CCC[C@H]1c1ccsc1 240412672 FNRJSDNSXYYKNR-WBMJQRKESA-N 318.417 4.051 0 50 DIAA CCc1cc2c(N[C@@H](C)c3cccc(O)c3)nc(C)nc2s1 1642637541 JQUBJFKNDQCBHZ-JTQLQIEISA-N 313.426 4.441 0 50 DIAA Oc1ccc2cc(-c3nccn3CC[C@@H]3CCCOC3)ccc2c1 1857710603 GPJVMFBCNOPZNP-HNNXBMFYSA-N 322.408 4.226 0 50 DIAA Cc1nc(-c2ccccc2)oc1Cn1cc2ccccc2cc1=O 2325821453 PKLUQBCIZMBRQA-UHFFFAOYSA-N 316.360 4.013 0 50 DIAA COc1ccc(-c2cccc(C(=O)OCc3ccncc3)c2)cc1 2325855128 JCEJZCXUYGPADD-UHFFFAOYSA-N 319.360 4.114 0 50 DIAA CCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1 77628 SCZAGGBIOXLKPW-UHFFFAOYSA-N 301.289 4.006 0 50 DIAA in-vitro Cc1cccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1 235832 NGUSIXXSBWXPQF-UHFFFAOYSA-N 323.417 4.463 0 50 DIAA CCc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1 295327 MOXJDAUAUXBGKH-UHFFFAOYSA-N 314.860 4.225 0 50 DIAA Cc1c(Br)cc(C(=O)N2CCCCCC2)c(C)c1C 310305 DFDQFCJMCSOKMW-UHFFFAOYSA-N 324.262 4.391 0 50 DIAA COc1cccc(=O)c2c(C)n(-c3cc(C)cc(C)c3)c(C)c12 312349 DHHVRYYFVNHNCI-UHFFFAOYSA-N 307.393 4.233 0 50 DIAA biogenic O=C(NCCc1ccccc1)Nc1cc(Cl)ccc1Cl 396711 BOYLOZDWUGQEEC-UHFFFAOYSA-N 309.196 4.358 0 50 DIAA Cc1cc(Cc2cc(C)c(OC#N)c(C)c2)cc(C)c1OC#N 2382583 JNCRKOQSRHDNIO-UHFFFAOYSA-N 306.365 4.231 0 50 DIAA CCCCOc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1 2750242 YIRSGFJYINMLRB-OAHLLOKOSA-N 309.409 4.457 0 50 DIAA CCc1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 6830243 RUTYVZSOVAPFPR-UHFFFAOYSA-N 317.201 4.051 0 50 DIAA O[C@H]1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)N2CCC1CC2 15016996 RNNIXJCZFLCQKU-MUMAZLPKSA-N 315.800 4.027 0 50 DIAA CCc1cc([C@H]2CCCN2C(=O)Nc2ccccc2CC)on1 64985110 UHXWGCJGCWEPJT-MRXNPFEDSA-N 313.401 4.168 0 50 DIAA Cc1cc(Br)c(F)c(Br)c1Cl 65356418 APYZTQUAIBBWBX-UHFFFAOYSA-N 302.368 4.313 0 50 DIAA Clc1ccc2nc(-c3c(Cl)nc4sccn34)[nH]c2c1 67676100 FQZHISFFDRGTFF-UHFFFAOYSA-N 309.181 4.246 0 50 DIAA O=C(c1coc(C2CCC2)n1)N1CCCC[C@@H]2CCCC[C@H]21 252494212 NOLQXQMHNAGDKO-XJKSGUPXSA-N 302.418 4.127 0 50 DIAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1cc2ccccc2s1 263476321 FKTRJDTYJFZTLX-MAZHCROVSA-N 315.438 4.119 0 50 DIAA CCO[C@H](C)c1ccc(-c2ccc(CN(C)C)cc2CO)cc1 2356146452 HILSIVTYUDOMFI-OAHLLOKOSA-N 313.441 4.005 0 50 DIAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccncc1 30154 MMUDOIKJYLLJRY-UHFFFAOYSA-N 302.377 4.242 0 50 DIAA Cc1ccc(Cc2cnc(NC(=O)/C=C/c3ccco3)s2)cc1 134195 PACSLJSMSRYZTR-CMDGGOBGSA-N 324.405 4.287 0 50 DIAA Cc1ccccc1C(=O)Nc1scc(CC(C)C)c1C(=O)O 266465 JPYMTYQKHISSPA-UHFFFAOYSA-N 317.410 4.206 0 50 DIAA Cc1cccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2)c1C 464468 PRPDAFLTKPTNNZ-CYBMUJFWSA-N 303.789 4.363 0 50 DIAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(C)C 474998 NGYNFSZQPGDGAI-UHFFFAOYSA-N 304.393 4.348 0 50 DIAA Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)cc1 2886578 DKBSHNBBNVRQRP-NSHDSACASA-N 307.752 4.194 0 50 DIAA CN(C)c1ccc(-c2ccc(I)cc2)cc1 3877715 OIEAJUVNJZOMPD-UHFFFAOYSA-N 323.177 4.024 0 50 DIAA CCC(=O)Oc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1 4868967 JNWLHXSVILFYHO-UHFFFAOYSA-N 311.381 4.180 0 50 DIAA COc1cc(C)c(-c2n[nH]c(C)c2Oc2ccccc2)c(O)c1 5123811 BVFUIZNUJQCBHJ-UHFFFAOYSA-N 310.353 4.200 0 50 DIAA Cc1ccc2oc(C(=O)Nc3ccc4c(c3)OCCO4)c(C)c2c1 11667580 HJWPYZGOFCWZGA-UHFFFAOYSA-N 323.348 4.073 0 50 DIAA Cc1cc2c(Nc3ccc(N4CCCC4)cc3)ncnc2s1 11907659 DKPZAJUZTVCDOS-UHFFFAOYSA-N 310.426 4.344 0 50 DIAA Cc1ccc([C@H]2CCCN2C(=O)Nc2ccc3c(c2)OCO3)cc1 35476498 ILYHAPUQDBEZTA-MRXNPFEDSA-N 324.380 4.093 0 50 DIAA Cc1[nH]c2ccc(Cl)cc2c1C(=O)N1CCC2(CCC2)C1 122775719 MCKMTNISNGPROH-UHFFFAOYSA-N 302.805 4.146 0 50 DIAA COC[C@H]1CCN(Cc2ccc(Sc3ccc(C)cc3)o2)C1 215718267 ANLCJPOJMVFFCF-HNNXBMFYSA-N 317.454 4.208 0 50 DIAA CO[C@]1(C)CCCN(C(=O)c2cc3cc(F)ccc3s2)CC1 225435727 GLRCAHGQSYCTRT-QGZVFWFLSA-N 321.417 4.072 0 50 DIAA Cc1[nH]c2ccccc2c1[C@H]1CCC(=O)N1Cc1ccc(F)cc1 334163357 QBZKHBAUYGIBET-GOSISDBHSA-N 322.383 4.479 0 50 DIAA Fc1ccccc1CN1CCN2CCC[C@@H]2[C@H]1C1CCCCC1 621436170 JDEJKPIDESTDOZ-WOJBJXKFSA-N 316.464 4.055 0 50 DIAA Fc1cccc(F)c1C1(NCc2n[nH]c3ccccc23)CCC1 623844210 LNDMRZLFBRFNQQ-UHFFFAOYSA-N 313.351 4.010 0 50 DIAA Nc1nc(-c2ccccc2)nc2oc(-c3ccc(Cl)cc3)nc12 1775975634 JPABNVCKPPKKBN-UHFFFAOYSA-N 322.755 4.187 0 50 DIAA Cc1cc2cc(CN[C@H](C)c3cnc4sccn34)ccc2n1C 2325787839 ZRHQCRTWCCNEFE-CYBMUJFWSA-N 324.453 4.047 0 50 DIAA CCOC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1 121199 ZPJJUAUWQRNPQZ-UHFFFAOYSA-N 301.289 4.006 0 50 DIAA in-vitro C[C@@H](NC(=O)c1cccs1)c1ccc(Br)cc1 356903 ZHELTXWZAHZFBU-SECBINFHSA-N 310.216 4.002 0 50 DIAA CCOc1ccccc1NC(=O)COc1ccc(Cl)cc1C 436105 PDPUMKGYHHGBPX-UHFFFAOYSA-N 319.788 4.065 0 50 DIAA Cc1c(OCCc2ccccc2)ccc2c3c(c(=O)oc12)CCC3 4056211 LRQTVRXUSYMMBA-UHFFFAOYSA-N 320.388 4.212 0 50 DIAA O=C(NCc1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2 4174568 LDSUASYLBNOUFL-UHFFFAOYSA-N 318.848 4.108 0 50 DIAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC1CCC1 11878433 GRADRQHYPGGUCO-KRWDZBQOSA-N 309.457 4.336 0 50 DIAA CC(C)CN1CCC[C@@H](c2[nH]ncc2-c2cccc(F)c2)C1 12151098 WHUGFVVYKCADRX-OAHLLOKOSA-N 301.409 4.051 0 50 DIAA CC1=C(C)C[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2C1 13424125 TZAKFVHKRXTTJU-RYUDHWBXSA-N 324.207 4.229 0 50 DIAA CN(C)Cc1ccc([C@@H]2CCCCN2CCC(F)(F)F)cc1 67803472 KLWRLSUUVOXUDS-INIZCTEOSA-N 314.395 4.228 0 50 DIAA O=C(c1cccc(-c2ccco2)c1)N1CCC[C@H]1c1ccccn1 72427244 NIJWVDVGKKCGJV-SFHVURJKSA-N 318.376 4.319 0 50 DIAA Cc1ccc(CCCN2CCCCC[C@@H]2c2ccncc2)cn1 170607011 CWTIHQHMNMBFIY-HXUWFJFHSA-N 309.457 4.335 0 50 DIAA CC(=O)OCCCC[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@@H]21 230553305 RTYPTTJEBODVCN-MANSERQUSA-N 306.446 4.404 0 50 DIAA O=C(N=c1cc[nH]cc1)c1c(F)cccc1Sc1ccccc1 463584266 VGYOFGGZGMQCKM-UHFFFAOYSA-N 324.380 4.046 0 50 DIAA Cc1cccc([C@H](C)NC(=O)c2c[nH]nc2-c2ccccc2F)c1 1637071194 KYHSMDLSVFPUHT-ZDUSSCGKSA-N 323.371 4.015 0 50 DIAA CC(C)c1nc(CN(C)C(=O)[C@H]2CC[C@@H]3CCC[C@@H]32)cs1 1857696523 FHQCGYDWRWCJBR-QEJZJMRPSA-N 306.475 4.051 0 50 DIAA C[C@H](NCc1cccc(O)c1Cl)[C@@H]1C[C@H]1c1ccccc1 1875253227 NGEUELJYIRCWIU-RCBQFDQVSA-N 301.817 4.327 0 50 DIAA CC(C)c1ccccc1-c1ccc(Cn2cc(CO)cn2)cc1 2325844059 XRTJOBZHENLQHT-UHFFFAOYSA-N 306.409 4.214 0 50 DIAA Cc1ccc(-c2nc(NC(=O)c3cccnc3)sc2C)c(C)c1 260373 ULKZOXHXBKCDBY-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA CCOc1ccc(NC(=O)c2cc3ccccc3cc2OC)cc1 291008 RHGZQBLFVXMWLY-UHFFFAOYSA-N 321.376 4.499 0 50 DIAA CC(C)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 450118 ZMXFLLLQPGPBEM-UHFFFAOYSA-N 301.817 4.320 0 50 DIAA Cc1n[nH]c(C)c1NC(=S)Nc1cc(Cl)ccc1Cl 2800724 KNBHZKWDXUFSDC-UHFFFAOYSA-N 315.229 4.142 0 50 DIAA Clc1ccc(OCCSc2ncccn2)c2ccccc12 2845124 ABGUROHCEYEZIX-UHFFFAOYSA-N 316.813 4.454 0 50 DIAA CCc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1 10362041 XCJYVOLTQVIVNR-UHFFFAOYSA-N 322.452 4.487 0 50 DIAA Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccccc2Cl)c1 13710214 KWVVHVQVZXVPSV-CYBMUJFWSA-N 303.789 4.363 0 50 DIAA CCOc1cc(CNCCc2cccc(Cl)c2)ccc1OC 19720868 JVTOAVINDPWJRQ-UHFFFAOYSA-N 319.832 4.080 0 50 DIAA CC(=O)Nc1cccc(NC(=O)Nc2ccc(Cl)cc2F)c1 20310220 APKHPPGCPQHWRB-UHFFFAOYSA-N 321.739 4.082 0 50 DIAA Cc1ccccc1NC(=O)N1CCC[C@@H]1c1cc(C(C)C)on1 64984695 NIHWATSKQRVPGT-MRXNPFEDSA-N 313.401 4.475 0 50 DIAA Cc1n[nH]c(C)c1Cn1cnc(-c2ccccc2)c1-c1ccco1 67643417 NFFSWELVPIDDTR-UHFFFAOYSA-N 318.380 4.198 0 50 DIAA Cc1ccc(CN2CC[C@@]3(CCCO3)CCC2=O)c2ccccc12 71751919 JAJHLHLACGESNN-OAQYLSRUSA-N 323.436 4.210 0 50 DIAA COc1ccc(-c2nn(-c3ccccc3)cc2C=O)c(N=[N+]=[N-])c1 334157752 AIAAMMOHVPWKBN-UHFFFAOYSA-N 319.324 4.302 0 50 DIAA Cc1cc(C)c(NC(=O)N2CCC[C@H]2Cc2ccccc2)c(C)n1 408518888 HZWQNPOKKIBWIB-SFHVURJKSA-N 323.440 4.246 0 50 DIAA C[C@H](C(=O)N[C@H](C)c1cccc(F)c1)c1ccc(F)c(F)c1 1875260511 NZOFZEOUAIIGHR-WDEREUQCSA-N 307.315 4.085 0 50 DIAA O=C(/C=C/c1ccccc1)Nc1ccc(N2CCCCC2)cc1 27931 QQVYQPRHMJHHHO-NTEUORMPSA-N 306.409 4.329 0 50 DIAA CC(C)Oc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 144449 AGHPCVJIJPLTIB-UHFFFAOYSA-N 319.788 4.145 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(F)c(F)c1 339717 UHMUYNDERREXGH-UHFFFAOYSA-N 314.291 4.181 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1 1117010 GREHTJULPHNVSI-UHFFFAOYSA-N 301.214 4.236 0 50 DIAA CCn1ncc(Cl)c1C(=O)Nc1ccccc1C(C)(C)C 2762954 SIDIEBRLCSPUQE-UHFFFAOYSA-N 305.809 4.106 0 50 DIAA COc1cc(C)ccc1OCCCOc1ccc(C)cc1C 2985022 MRESOJCMPLNORV-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA Clc1cccc([C@@H](c2ccc3nc[nH]c3c2)n2ccnc2)c1 11687637 UGFHIPBXIWJXNA-KRWDZBQOSA-N 308.772 4.051 0 50 DIAA investigational Cc1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)cc1 22078111 FKJKLQPFMZQXNF-RTWAWAEBSA-N 312.501 4.224 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2c(C)noc2C)cc1C 33270523 RNMFOGSPACQHAX-MRXNPFEDSA-N 313.401 4.277 0 50 DIAA CCC1=C(c2ccccc2)[N+](=O)[C@@](C)(c2ccc(C)cc2)N1O 33387170 AKSRHZDXCCVJQK-IBGZPJMESA-N 309.389 4.430 0 50 DIAA CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3 34161446 LCYWCTWYVKIBSA-URTLRTLISA-N 306.490 4.143 0 50 DIAA biogenic,in-vitro C[C@H]1CCCCN1CC(=O)n1c2ccccc2c2ccccc21 54097363 LWLHEWKCUGKMBK-HNNXBMFYSA-N 306.409 4.309 0 50 DIAA CCc1cc([C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)on1 64985002 SICWNGWHVQYOOX-CQSZACIVSA-N 319.792 4.259 0 50 DIAA Fc1cccc(F)c1CC[C@@H]1CCCN(Cc2ccncc2)C1 71764552 KFIYTBMYOWINFK-HNNXBMFYSA-N 316.395 4.205 0 50 DIAA CC(=O)Nc1cccc(NCc2cccc3c2OC(C)(C)C3)c1C 155405143 REGHSKJCHALQMH-UHFFFAOYSA-N 324.424 4.279 0 50 DIAA Cc1ncsc1CCOc1ccc(CNC2CCCC2)cc1 299766567 FPXHVBIMJBJUKU-UHFFFAOYSA-N 316.470 4.105 0 50 DIAA CC[C@H](C)CN1CCC[C@H](c2[nH]ncc2-c2ccc(F)cc2)C1 299787650 YBKLAMPEVVEFDI-HOCLYGCPSA-N 315.436 4.441 0 50 DIAA Cc1ccc([C@H](C)NC(=O)N2CCC3(CCCCCC3)C2)cn1 426398280 ZRJVTUMLNPADMS-INIZCTEOSA-N 315.461 4.207 0 50 DIAA CCCCOc1ccc(C)cc1-c1cnc(-n2cnnc2)c(C)c1 426518876 YYCSHXKDWBDXIQ-UHFFFAOYSA-N 322.412 4.125 0 50 DIAA O=C(C[C@@H]1CCCOC1)N(Cc1ccsc1)C1CCCCC1 426620009 JFVKPYSADFGSNB-HNNXBMFYSA-N 321.486 4.226 0 50 DIAA COc1ccc(F)cc1CNCc1c(Cl)cccc1Cl 462797034 AYXJWZDHMWPJGU-UHFFFAOYSA-N 314.187 4.431 0 50 DIAA Cc1cc(-c2ccc([C@@H](C)N3CCCC3)cc2)nc(C)c1C(=O)O 534644106 NTBRVNUYAKDGLC-OAHLLOKOSA-N 324.424 4.220 0 50 DIAA C[C@@H]1C[C@H](n2ccnc2-c2cccc(C(F)(F)F)c2)CCN1C 1772816956 ZGSSKYLHJPGCIT-IUODEOHRSA-N 323.362 4.224 0 50 DIAA C[C@@H](c1ccc(-c2nccc3ncccc23)cc1)N1CCCC1 2356142117 FQUBIXDYIJBGEG-HNNXBMFYSA-N 303.409 4.454 0 50 DIAA Cc1c(Cl)cccc1NC(=O)/C=C/c1ccc2c(c1)OCO2 64310 QIZMSXNPZDHOBU-SOFGYWHQSA-N 315.756 4.029 0 50 DIAA CC[C@@H](c1ccccc1)[C@@H](C)OC(=O)c1ccccc1C(=O)O 390813 DDGVQXSIAHQHDZ-UKRRQHHQSA-N 312.365 4.124 0 50 DIAA C[C@H]1CCc2cc(F)ccc2N1C(=O)Nc1ccc(F)cc1 453158 POSFDFYOEQXEDH-NSHDSACASA-N 302.324 4.338 0 50 DIAA CC(=O)c1ccc(N2Cc3ccc(Br)cc3C2)cc1 758926 IKEYBCLDCNGUGP-UHFFFAOYSA-N 316.198 4.172 0 50 DIAA CC[C@H](C)NCCCCOc1ccc(C)cc1Br 2822396 RCYZEORMZUOXFW-ZDUSSCGKSA-N 314.267 4.305 0 50 DIAA C[C@@H]1CN(C(=O)Nc2ccc(F)cc2)C2(CCCCCC2)O1 4108179 LCHUXEFIYYSUQH-CYBMUJFWSA-N 306.381 4.129 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(F)cc(F)c1 4814525 XMKCWKIDLNVAGA-UHFFFAOYSA-N 314.291 4.181 0 50 DIAA CC[C@@H](C)[C@H](N)c1nnc(SCc2cccc(Cl)c2)o1 5047339 ALDQXBYSACIHTH-SKDRFNHKSA-N 311.838 4.061 0 50 DIAA Cc1c(F)c(Br)cc(Br)c1Cl 65356411 OUVSLFYCIBQCES-UHFFFAOYSA-N 302.368 4.313 0 50 DIAA Cc1ccc(-c2c(-c3ccccc3)ncn2CCCO)c(C)c1F 65398813 CPIYODNDDDRONY-UHFFFAOYSA-N 324.399 4.355 0 50 DIAA CCc1cc(C(=O)N(C)Cc2csc(C(C)C)n2)cs1 91650029 VMQDHTMVDAHQHO-UHFFFAOYSA-N 308.472 4.163 0 50 DIAA Fc1cccc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)c1 104276712 DHMMQFBVMCMNCO-PMACEKPBSA-N 316.464 4.055 0 50 DIAA COc1ccc(CNc2ccc(-c3ccccc3)nn2)cc1C 170614839 SJMVRQVBFSSITE-UHFFFAOYSA-N 305.381 4.073 0 50 DIAA CCCC[C@H](c1cccnc1)N(C)C(=O)c1sc(C)nc1C 215155587 QIUWTLKAORQPDQ-OAHLLOKOSA-N 317.458 4.158 0 50 DIAA Cc1ccc([C@@H]2CCCN2c2nc(O)c3ccccc3n2)cc1C 301275980 WODMDWGWBNXOCF-SFHVURJKSA-N 319.408 4.294 0 50 DIAA Cc1cc(C)c(NC(=O)N2CCC[C@@H]2Cc2ccccc2)c(C)n1 408518887 HZWQNPOKKIBWIB-GOSISDBHSA-N 323.440 4.246 0 50 DIAA CCc1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1CC 1434900746 LVQPIRWIZQQQCB-FQEVSTJZSA-N 307.437 4.441 0 50 DIAA CCc1cccc2cc(CNc3cnccc3-n3cccn3)oc12 1650844479 PGTAXUGTTFFJTA-UHFFFAOYSA-N 318.380 4.188 0 50 DIAA Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)O)n2)cc1 396025 YRWNEHRNPHNHKS-UHFFFAOYSA-N 324.405 4.024 0 50 DIAA CC(C)(C)c1ccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1 445753 IGIOBCVQKKGSEY-BOPFTXTBSA-N 323.367 4.468 0 50 DIAA COC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc(O)cc12 2877377 WTPJASOHPLMTDL-UHFFFAOYSA-N 315.756 4.085 0 50 DIAA CCOc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 2959512 ZWVMGWSBVIIYEN-CYBMUJFWSA-N 301.411 4.205 0 50 DIAA CC(C)(C)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 3188393 QEYXLBKXBKNPNI-UHFFFAOYSA-N 319.408 4.068 0 50 DIAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccco4)cc3)[nH]c2c1 4037153 NIMJHEAIMDHTQT-UHFFFAOYSA-N 317.348 4.384 0 50 DIAA aggregator CCc1ccccc1NC(=O)c1ccc2nc(C)cc(O)c2c1 16651146 RNOFFARKVAFZGM-UHFFFAOYSA-N 306.365 4.064 0 50 DIAA C[C@H]1CN(CCCCSc2ccc(Cl)cc2)C[C@H](C)O1 20168472 XTAGUVIWDFNXPH-KBPBESRZSA-N 313.894 4.322 0 50 DIAA CCn1ncc2c(C(F)F)cc(-c3cccc(OC)c3)nc21 20615282 IKBMAPUFJZHTSQ-UHFFFAOYSA-N 303.312 4.064 0 50 DIAA c1ccc(-c2nccc3c2nnc2c(-c4ccccc4)cnn23)cc1 54201933 LANNLXYFXMILBF-UHFFFAOYSA-N 323.359 4.007 0 50 DIAA CS[C@@H](C)CC(=O)NC(c1cccs1)c1cccs1 122754515 LVNAWCPSPHHQTD-JTQLQIEISA-N 311.497 4.157 0 50 DIAA Cc1ccccc1[C@H]1CCCN1Cc1nnc(C2CC2)n1C1CC1 181114268 WDPJAUBQJWMPBF-GOSISDBHSA-N 322.456 4.136 0 50 DIAA Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1sccc1C 328636474 VMLMRYOQIFFXAV-LBPRGKRZSA-N 320.483 4.014 0 50 DIAA Cc1cc(Nc2ccc3[nH]c(C)cc3c2)nc(-c2ccccn2)n1 597905266 WYSXERZKYOLGSS-UHFFFAOYSA-N 315.380 4.380 0 50 DIAA Cc1nccc2c(NC(=O)[C@H]3CCOC4(CCCC4)C3)cccc12 906158504 ICXAWZHOUJMHMY-HNNXBMFYSA-N 324.424 4.221 0 50 DIAA Cc1cnn(C2CCCC2)c1NC(=O)[C@@H]1C[C@H]1c1ccccc1 1529133561 OXALWUJUMZKPAT-DLBZAZTESA-N 309.413 4.049 0 50 DIAA CCS[C@@H]1CCCC[C@@H]1NC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1670120430 PACGMGHMHWBIBZ-VVLHAWIVSA-N 324.534 4.319 0 50 DIAA C[C@H](NC(=O)Nc1ccc2n[nH]cc2c1)C(C)(C)c1ccccc1 1776002366 WSBCRMHEUFAWOU-ZDUSSCGKSA-N 322.412 4.051 0 50 DIAA CCc1cccc(SCCCn2c(O)nc3ccccc32)c1 1875361814 CTVOBXAZSLOBSF-UHFFFAOYSA-N 312.438 4.487 0 50 DIAA O=C1c2ccccc2N[C@H](c2cccc(F)c2)N1Cc1ccco1 70087 GSOJINZZMMXVMN-SFHVURJKSA-N 322.339 4.185 0 50 DIAA Cc1ccc2c(Cl)c(C(=O)n3nc(C)cc3C)sc2c1 372106 RPLZDGWJFUDOPM-UHFFFAOYSA-N 304.802 4.365 0 50 DIAA CCCC(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1 440457 JBVBOGFKENRRDW-UHFFFAOYSA-N 303.431 4.241 0 50 DIAA CCC(=O)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 444370 JYFVTXLFOPIRQG-UHFFFAOYSA-N 300.745 4.497 0 50 DIAA COC(=O)c1ccccc1NC(=O)c1oc2ccc(C)cc2c1C 449321 VHGVTFSWLBQZEA-UHFFFAOYSA-N 323.348 4.089 0 50 DIAA CC(C)Oc1ccc(C(=O)Nc2cccc3ncccc23)cc1 556644 DYZKEUYGHPJJKI-UHFFFAOYSA-N 306.365 4.274 0 50 DIAA O=C(NCc1ccccc1)C(c1ccccc1)c1ccccc1 1137505 GNNYUXKHXWWWKD-UHFFFAOYSA-N 301.389 4.135 0 50 DIAA CCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 4951986 KLVCUSLQTWILPW-UXBLZVDNSA-N 302.182 4.050 0 50 DIAA Cc1c([C@@H](C)NCc2ccccc2F)cnn1-c1ccccc1 11709117 GTRHNRJAAGYOFV-CQSZACIVSA-N 309.388 4.171 0 50 DIAA CC(C)(C)C(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1 12138731 LVACRHDJZBEQKV-UHFFFAOYSA-N 317.433 4.125 0 50 DIAA CCc1ccc(CN2CCC[C@H](C(=O)c3sccc3C)C2)o1 12592713 YWVYTEFXPUIBGI-AWEZNQCLSA-N 317.454 4.307 0 50 DIAA Sc1nnc(-c2cccc3ccccc23)n1-c1ccccc1 18094196 WLAKFYGVYHKWHY-UHFFFAOYSA-N 303.390 4.376 0 50 DIAA Cc1cc(C(F)(F)F)c2c(C)nn(-c3ccccc3F)c2n1 20605640 QSZZSNFZMKUONI-UHFFFAOYSA-N 309.266 4.195 0 50 DIAA CCn1cncc1-c1c(-c2ccccc2)ncn1Cc1ccoc1 65425258 FEMHJKSRAVYBOY-UHFFFAOYSA-N 318.380 4.075 0 50 DIAA C[C@@H]1[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H](C)[C@]1(C)O 239433041 XDCSRNLDRQBFAD-GQFKRECVSA-N 309.453 4.438 0 50 DIAA Fc1ccccc1CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1 621436168 JDEJKPIDESTDOZ-PMACEKPBSA-N 316.464 4.055 0 50 DIAA Cc1cc(OCC2CC2)ccc1-c1ccc2c(C(=O)O)n[nH]c2c1 2325825868 FTHHTPOQWAVOIL-UHFFFAOYSA-N 322.364 4.025 0 50 DIAA Cn1c(=O)n(Cc2ccc(C3CCCCC3)cc2)c2ccccc21 2325863205 AAGXOESYRMHJBN-UHFFFAOYSA-N 320.436 4.436 0 50 DIAA Cc1ccc(NC[C@H](O)Cn2c(C)c(C)c3ccccc32)cc1C 111642 ABXXOQUNFUOENU-IBGZPJMESA-N 322.452 4.348 0 50 DIAA O=c1c2c(-c3ccccc3)csc2ncn1Cc1ccccc1 144781 ZTMNGBNDUCCZLY-UHFFFAOYSA-N 318.401 4.173 0 50 DIAA C[C@@H]1C[C@H](NC(=O)c2ccccc2Br)CC(C)(C)C1 224421 KBONKRUNHZUBQR-NEPJUHHUSA-N 324.262 4.394 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2ccc3ccccc3c2)c1 317274 FGDAATIGEKLDSL-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA CCOc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)cc1 373689 JSOCBYFVADJGSD-UHFFFAOYSA-N 307.349 4.307 0 50 DIAA c1ccc2c(c1)CCN(CCCOc1ccc3c(c1)CCC3)C2 2844411 ZTVBMZLJLDWRRG-UHFFFAOYSA-N 307.437 4.003 0 50 DIAA COc1cccc(/C=C/C(=O)Nc2ccc(Cl)cc2)c1OC 3549340 CJAFTDMWTAUOSQ-IZZDOVSWSA-N 317.772 4.009 0 50 DIAA CCCOC(=O)c1c(N)sc2c1CC[C@H](c1ccccc1)C2 5793536 HKADFWPBULFOMU-ZDUSSCGKSA-N 315.438 4.170 0 50 DIAA CCCCC/C=C\C[C@@H](O)[C@@H](O)CCCCCCCC(=O)O 12496439 XEBKSQSGNGRGDW-XKJZPFPASA-N 314.466 4.050 0 50 DIAA endogenous,in-man CCCc1ccc(NC(=O)[C@H]2CC(C)=C(C)C[C@@H]2C(=O)O)cc1 17053420 DYZBVEYQKNNFER-IRXDYDNUSA-N 315.413 4.025 0 50 DIAA COCC1(NC(=O)Nc2cccc(-c3ccco3)c2)CCCC1 96160168 PLYGSEJBJJAOAO-UHFFFAOYSA-N 314.385 4.027 0 50 DIAA COc1ccc(-c2cnn([C@@H]3CCCCO3)c2)c2ccc(C)nc12 426627841 SXXJANDZDYTDRE-SFHVURJKSA-N 323.396 4.114 0 50 DIAA C[C@@H](c1ccccc1)N(C)C(=O)[C@H]1CC[C@@H](n2cccc2)CC1 1875274077 FWCIYEUWYLVCTI-YTQUADARSA-N 310.441 4.439 0 50 DIAA Cc1cc2c(s1)CC[C@@H]2NCc1c[nH]nc1-c1ccccc1 2325777801 GRBVUZARPZBIQL-INIZCTEOSA-N 309.438 4.224 0 50 DIAA CC[C@@]1(C)OC(=O)N2CCc3c(C)[nH]c4c(C)ccc(c34)[C@@]21C 118031 WDGAFIUVLUWDTP-RTBURBONSA-N 312.413 4.177 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccccc2F)c(C(C)(C)C)c1 147050 NOQIAEDGPQBRMC-UHFFFAOYSA-N 315.388 4.449 0 50 DIAA COc1ccc2c(c1)CC1=C2CC[C@@]2(C)C1=CC[C@@H]2OC(C)=O 1233512 PMVGRTXYGHOLDX-PMACEKPBSA-N 310.393 4.067 0 50 DIAA O=C(c1ccccc1)n1cc(-c2nc3cc(Cl)ccc3o2)cn1 3045346 KBXFLGRSZCRZJB-UHFFFAOYSA-N 323.739 4.033 0 50 DIAA CCOC(=O)c1c(C)n(C)c2ccc(OCc3ccccc3)cc12 3877352 ZIAAFANQXTVKEF-UHFFFAOYSA-N 323.392 4.242 0 50 DIAA biogenic Cc1cc(C)nc(NC(=O)/C=C/c2c(F)cccc2Cl)c1 8548798 YDQULRKLXINSHR-VOTSOKGWSA-N 304.752 4.143 0 50 DIAA COC(=O)c1ccc(Oc2ccc(Br)cc2)cc1 15442699 GVUFCGJTPGPJRO-UHFFFAOYSA-N 307.143 4.028 0 50 DIAA Cc1cc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2s1 17031409 NFSQREATTFDNPI-UHFFFAOYSA-N 306.456 4.320 0 50 DIAA COc1cccc(-c2cc3ccc(N(C)C)cc3c(N(C)C)n2)c1 214472399 YRXWLAKJMWGMAV-UHFFFAOYSA-N 321.424 4.042 0 50 DIAA Clc1cnccc1CN1CCCC[C@@H]1CCc1ccccn1 215069667 RPEJDNOCRZLESO-QGZVFWFLSA-N 315.848 4.117 0 50 DIAA Cc1noc([C@H](NC(=O)C[C@@H]2C[C@@H](C)CC(C)(C)C2)C(C)C)n1 225422554 ZPEBEMWMTGQKDF-IVMMDQJWSA-N 321.465 4.044 0 50 DIAA Cc1cc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)nn1C(C)(C)C 252527830 DLQXCLMNAXKFAH-NVXWUHKLSA-N 317.477 4.131 0 50 DIAA COC1(c2noc(-c3ccc4cnccc4c3)n2)CCCCC1 651352525 IAONKTFYVOGLEZ-UHFFFAOYSA-N 309.369 4.091 0 50 DIAA c1cc(CO[C@H]2CCOC2)cc(-c2ccccc2-c2ncco2)c1 871073874 TYYVORNLNXEJJM-KRWDZBQOSA-N 321.376 4.314 0 50 DIAA Cc1nc2cc(-c3ccc(CN4CCCC4)cn3)ccc2s1 1243938839 PIIUUYICHRCSNJ-UHFFFAOYSA-N 309.438 4.263 0 50 DIAA C[C@H]1CN(C(=O)NC2(c3ccccc3)CC2)[C@@H]1c1ccccc1 1776002461 DTEWDMCMKPZFTE-YJBOKZPZSA-N 306.409 4.078 0 50 DIAA Cc1csc([C@H](C)CNCc2c(C)ccc3cccnc23)n1 2325784061 YADOHHLHZVWYJJ-CYBMUJFWSA-N 311.454 4.201 0 50 DIAA CCc1ccc(OCC(=O)NCc2cccc3ccccc23)cc1 36035 LSXCHNRGSDGJEB-UHFFFAOYSA-N 319.404 4.097 0 50 DIAA Cc1nc2sc(C(=O)c3cccs3)c(N)c2c(C)c1C 289349 SZANSPRVZBFUFX-UHFFFAOYSA-N 302.424 4.096 0 50 DIAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(C(C)C)cc1 359635 UWCWUFBBBPIARB-UHFFFAOYSA-N 312.438 4.245 0 50 DIAA C[C@@]12CCN(C(=S)Nc3ccccc3)[C@]1(C)Nc1ccccc12 1424575 MFHJFBQUTBJMTR-OALUTQOASA-N 323.465 4.189 0 50 DIAA Cc1ccccc1O[P@]1(=O)OC(=O)c2cc(Cl)ccc2O1 5422664 LXBHFHPVMTVILI-NRFANRHFSA-N 324.656 4.385 0 50 DIAA CCCOc1ccccc1NC(=O)c1ccc(Br)o1 6746635 OWFZJGLOOJAGEP-UHFFFAOYSA-N 324.174 4.083 0 50 DIAA O=C(N/C=C\c1ccccc1)NCc1ccc(Cl)cc1Cl 8773020 RVLWPOYDLHJPLJ-HJWRWDBZSA-N 321.207 4.464 0 50 DIAA O=C(O)c1cc(-c2ccccc2OC(F)(F)F)ccc1F 21951007 YZCWPPJRAAJVSW-UHFFFAOYSA-N 300.207 4.090 0 50 DIAA in-vitro CCN(C(=O)/C=C/c1cc2ccccc2o1)c1ncccc1C 225595781 FIOUPMXQEZPDSD-ZHACJKMWSA-N 306.365 4.203 0 50 DIAA Cc1nc(C(=O)N2[C@H](C)C[C@@H](c3ccccc3)[C@H]2C)c(C)s1 230185011 IFDZAFZWQJJIGA-XHBSWPGZSA-N 314.454 4.167 0 50 DIAA Cc1nc(Oc2ccc(-n3cccn3)cc2)c2c(C)csc2n1 302313909 UIQUXGNOAUETIC-UHFFFAOYSA-N 322.393 4.286 0 50 DIAA C[C@H](c1ccc(C(C)(C)C)cc1)N1CCC2(CCOC2=O)CC1 371149105 RGHLUVAFABJILO-OAHLLOKOSA-N 315.457 4.074 0 50 DIAA OC1([C@H]2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)CC1 1772804791 UTCXJJMZDVTSTF-SFHVURJKSA-N 323.436 4.216 0 50 DIAA CC1(C)CN(C(=O)[C@H]2C[C@H]2Cc2ccccc2)c2ccccc2O1 2325841534 YSEAKOHHOWLVEN-SJORKVTESA-N 321.420 4.069 0 50 DIAA Cc1cccc(NC[C@H](O)Cn2c(C)c(C)c3ccccc32)c1 106228 SQIZBICNRMMFMM-SFHVURJKSA-N 308.425 4.040 0 50 DIAA Cc1ccccc1-c1nc(-c2ccc(Br)cc2)no1 341673 JCPDWLRNJFTUCO-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA CCNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 433700 OSISALRCRWMDLE-UHFFFAOYSA-N 316.813 4.366 0 50 DIAA COC(=O)c1cc(NC(=O)c2ccccc2Cl)ccc1Cl 562734 ZEFXYKSUBUDRSP-UHFFFAOYSA-N 324.163 4.032 0 50 DIAA CCOc1cc(CNc2cc(C)ccc2OC)ccc1OC 1187618 GHFDVPQAEZXCOQ-UHFFFAOYSA-N 301.386 4.023 0 50 DIAA CC(C)Oc1ccc(NC(=O)c2ccc(Br)o2)cc1 1284914 BIOOZKCJLUDZRE-UHFFFAOYSA-N 324.174 4.082 0 50 DIAA CCc1ccc([C@H](C)NC(=O)CCc2ccc(OC)cc2)cc1 2760125 ZBVNUGGXQQLCQM-HNNXBMFYSA-N 311.425 4.068 0 50 DIAA O=C(O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 3885990 QQRGUQLAJOQLIW-UHFFFAOYSA-N 320.369 4.228 0 50 DIAA Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccco2)on1 3908407 FXRZKSCRXGWEBR-UHFFFAOYSA-N 302.717 4.149 0 50 DIAA O=C(CCc1ccccc1)N[C@H]1CCCC[C@@H]1Cc1ccco1 5073874 VOQVDQFARQUJTM-MJGOQNOKSA-N 311.425 4.130 0 50 DIAA O[C@@H]1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)N2CCC1CC2 15016997 RNNIXJCZFLCQKU-QMJOVRGKSA-N 315.800 4.027 0 50 DIAA O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]1c1ccc(F)cc1 36621115 BYGPJOGHIYXQEZ-MRXNPFEDSA-N 320.314 4.473 0 50 DIAA c1coc([C@H]2CCCCCN2Cc2ccc(-c3cc[nH]n3)o2)c1 72145037 OLQIVAAHAOXEMY-MRXNPFEDSA-N 311.385 4.380 0 50 DIAA Cc1cccc(CN(C(=O)Cc2ccccn2)C2CCCCC2)c1 1506398436 CNQGAURTGUUCRB-UHFFFAOYSA-N 322.452 4.294 0 50 DIAA CC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 102533 WWOFYZRLHVKJCR-CYBMUJFWSA-N 319.426 4.010 0 50 DIAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(F)cc2F)c1 309597 JADNIWWEWJQFNJ-UHFFFAOYSA-N 319.351 4.414 0 50 DIAA CCN(CC)c1ccc(NC(=O)c2ccc3ccccc3n2)cc1 447747 WNCXTYDBVMWVSH-UHFFFAOYSA-N 319.408 4.333 0 50 DIAA O=C(/C=C/c1ccccc1)Nc1ccccc1N1CCCCC1 464282 KLRCGEYRMALWMI-BUHFOSPRSA-N 306.409 4.329 0 50 DIAA CCOC(=O)Nc1ccccc1C(=O)Nc1cc(C)cc(C)c1 528796 GVMYBYCRQPWGAZ-UHFFFAOYSA-N 312.369 4.124 0 50 DIAA Cc1cc(OCc2ccc(F)cc2F)c2c(C)cc(=O)oc2c1 608568 AKMWBARJCAEXNL-UHFFFAOYSA-N 316.303 4.267 0 50 DIAA biogenic CC(C)COC(=O)Oc1ccc(Cl)cc1Br 1225268 BHRIFGTZQWASSM-UHFFFAOYSA-N 307.571 4.274 0 50 DIAA CCCOc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1 1912043 RXUWAWGCCMDKGB-UHFFFAOYSA-N 310.349 4.257 0 50 DIAA CCCCOc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1 2050726 AGTAUXNDTSJHBV-UHFFFAOYSA-N 311.381 4.320 0 50 DIAA CC(C)(C)OC(=O)N(c1ccccc1)c1ccccc1C(=O)O 2580915 PIHWFMXIQDTWGF-UHFFFAOYSA-N 313.353 4.458 0 50 DIAA CC(=O)c1sc(Nc2ccc(C(F)(F)F)cc2)nc1C 4053771 HJCORXFMYKJKHS-UHFFFAOYSA-N 300.305 4.417 0 50 DIAA CCC(/C=C1\N=C(c2ccccc2)OC1=O)=C\c1ccccc1 5052575 POJBXWLZQBCQMO-PUHIZWQHSA-N 303.361 4.368 0 50 DIAA O=C(NCCc1cccc(Cl)c1)Nc1ccc(Cl)cc1 5671136 PPKIPROVSKBYAT-UHFFFAOYSA-N 309.196 4.358 0 50 DIAA Cc1cccc(-n2nc(-c3ccc(Cl)cc3)cc2C(=O)O)c1 6234456 CKJZIZWJNVZTCG-UHFFFAOYSA-N 312.756 4.199 0 50 DIAA Cc1ccc2c(Cl)c(C(=O)N3C[C@H](C)O[C@H](C)C3)sc2c1 17885649 UZBQEWCSZKDTAC-PHIMTYICSA-N 323.845 4.113 0 50 DIAA O=C(CCCc1ccccc1)Nc1nc(-c2ccccn2)cs1 61719669 NPRQKTQNIHEEQY-UHFFFAOYSA-N 323.421 4.167 0 50 DIAA C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 61946864 WYZDXEKUWRCKOB-UIUSIFNCSA-N 304.474 4.349 0 50 DIAA COc1ccc([C@@](C)(O)[C@@H](c2ccccc2)c2ccccn2)cc1 71770113 BXKIRTKHKOFCQJ-LEWJYISDSA-N 319.404 4.130 0 50 DIAA CC(=O)c1ccc(C(=O)N2CCCCC[C@H]2c2ccco2)s1 82156868 YMBKLCPNJPXXKM-ZDUSSCGKSA-N 317.410 4.301 0 50 DIAA COc1cccc2ccc(CN3CC[C@H]3c3ccccc3)nc12 216185472 NIPVCSHBMQOEGE-SFHVURJKSA-N 304.393 4.190 0 50 DIAA CCC[C@@](C)(CC)C(=O)N[C@H]1CCCOc2cc(F)ccc21 241693849 QIFZLKDRBGMGOU-MAUKXSAKSA-N 307.409 4.372 0 50 DIAA COc1cc(C)c2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 248330728 GEIYLFMTMKRVAC-QTVCLEQKSA-N 300.442 4.221 0 50 DIAA CC(=O)c1ccc2ccccc2c1OC(=O)[C@@H]1[C@H]2CCCC[C@H]21 248380092 OVLJHYZOODFASB-PIIMJCKOSA-N 308.377 4.384 0 50 DIAA CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@@H]4[C@H]3CC[C@@H]12 257346335 YMRXPTYHXAWRHM-WIOPJUBLSA-N 320.517 4.387 0 50 DIAA Fc1c(Br)cc(C(F)F)cc1Br 263623061 DIXWHVUSFQIIPE-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA FC(F)Sc1ccc(CNCc2cc(C(F)F)on2)cc1 1615605325 GJKJYRMATXFISC-UHFFFAOYSA-N 320.311 4.217 0 50 DIAA Cc1c(C(=O)OC(C)C)c2cc(O)ccc2n1-c1ccccc1 432299 IHLJPNTXSNTRDG-UHFFFAOYSA-N 309.365 4.210 0 50 DIAA COc1ccc(OCCCOc2cc(C)cc(C)c2C)cc1 2904899 VKBLWDSJZQUWIX-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA Cc1ccccc1CC(=O)Nc1ccc(CN2CCCCC2)cc1 6731074 MKEDOTGIKRNQFK-UHFFFAOYSA-N 322.452 4.162 0 50 DIAA Cc1c([C@H](C)NCc2ccccc2F)cnn1-c1ccccc1 11709129 GTRHNRJAAGYOFV-AWEZNQCLSA-N 309.388 4.171 0 50 DIAA CC(C)Cc1ccc(-c2cc(C(=O)O)n(-c3ccccc3)n2)cc1 25761573 XVBPCSNPDLURHU-UHFFFAOYSA-N 320.392 4.436 0 50 DIAA COc1cc(C)c(CN[C@H](C)CCCC(C)(C)O)c(C)c1C 32590511 JNBVYURZVHOQNJ-CQSZACIVSA-N 307.478 4.040 0 50 DIAA CC(=O)C(=N/Nc1ccccc1)/C(C)=N/[C@H](C)c1ccccc1 102415950 HGYQILNPJXHBSR-VFBXIIKMSA-N 307.397 4.266 0 50 DIAA Cc1ccc2cccc(C(=O)N(CC(F)(F)F)C3CCC3)c2n1 180236378 JTQNEFJYGGTSFR-UHFFFAOYSA-N 322.330 4.100 0 50 DIAA CCc1cc(CN(C)Cc2ccc([C@H]3CCCCO3)s2)on1 215227902 ZIEGCXFAIREQEP-MRXNPFEDSA-N 320.458 4.172 0 50 DIAA O[C@H](CN1CCC[C@H]1c1nc2ccccc2s1)c1ccccc1 247796056 RNYDSULXEGZJTK-DLBZAZTESA-N 324.449 4.167 0 50 DIAA C[C@H]1Cc2cccc(C(=O)Nc3cc(F)cc(Cl)c3)c2O1 1265900132 VAFKBJQQYMHNLQ-VIFPVBQESA-N 305.736 4.055 0 50 DIAA C[C@H](Nc1cccc(-c2n[nH]c3c2COCC3)c1)c1ccccc1 2325775521 BQNUXDNAUQUPEV-AWEZNQCLSA-N 319.408 4.323 0 50 DIAA COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccccc4)c3c2c1 547062 USUOZYKNSMNFNT-UHFFFAOYSA-N 305.333 4.203 0 50 DIAA COc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1 1002852 SVLJZUYINJNVGR-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA Cc1cccc(OCCCC(=O)N2CCCc3ccccc32)c1C 1786416 RNUJXQFMJXYPKA-UHFFFAOYSA-N 323.436 4.442 0 50 DIAA O[C@@H](CNC1CCCCC1)Cn1c2ccccc2c2ccccc21 1909572 VKKYZYNAWYQWQN-KRWDZBQOSA-N 322.452 4.078 0 50 DIAA O=C(CSc1ccc(F)cc1)Nc1nc2ccccc2s1 4496706 WLUSPVYLPNXXEC-UHFFFAOYSA-N 318.398 4.166 0 50 DIAA CCOc1cc(C(F)(F)F)n2nc(C)c(-c3ccccc3)c2n1 4535549 GMGMXJLOVIDEOU-UHFFFAOYSA-N 321.302 4.122 0 50 DIAA COc1cccc(OCCOc2cccc(C(F)(F)F)c2)c1 4701976 OHUFPKJIMHCKGF-UHFFFAOYSA-N 312.287 4.172 0 50 DIAA CC[C@@H](C)c1ccccc1O[C@@H](C)C(=O)Nc1nccs1 9867737 FPDPYOWVXBFXKQ-NEPJUHHUSA-N 304.415 4.063 0 50 DIAA COc1ccccc1-c1nnc(SCc2ccccc2C)o1 13633609 JBRRPHRXZLUNQG-UHFFFAOYSA-N 312.394 4.346 0 50 DIAA Cc1ccc2oc(C(=O)Nc3ccc4nsnc4c3)c(C)c2c1 15841360 VTFFAPXUMXBFAQ-UHFFFAOYSA-N 323.377 4.307 0 50 DIAA CCC[C@@H](NC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1 19111840 JKOBJPHDWDQIBR-LJQANCHMSA-N 319.408 4.144 0 50 DIAA O=C(Nc1c[nH]c2ccccc12)c1ccccc1N1CCCC1 20865518 ZJUXQCROUCVZTC-UHFFFAOYSA-N 305.381 4.020 0 50 DIAA COc1ccc([C@@H](C)NC(=O)Nc2cccc(Cl)c2)cc1 44845758 FVDVEINXVNSPTJ-LLVKDONJSA-N 304.777 4.231 0 50 DIAA O=C1C[C@H](c2ccc(Cl)cc2)c2cnn(C3CCCC3)c2N1 72140671 AJEBGSVEVXUZTN-CQSZACIVSA-N 315.804 4.126 0 50 DIAA COc1cccc([C@@H]2CCN2C(=O)c2ccc3oc(C)cc3c2)c1 91365177 CFYWIYYXLDUDCM-SFHVURJKSA-N 321.376 4.337 0 50 DIAA C[C@@H](c1ccon1)N(C)C(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 199811324 DBCTYINDACIABI-UOLNLGHYSA-N 316.445 4.191 0 50 DIAA c1ccc(-c2csc(CNC[C@@H]3COc4ccccc43)n2)cc1 342428588 OLAUDZTXLZBLKT-OAHLLOKOSA-N 322.433 4.076 0 50 DIAA O=C(c1cccc(Oc2ccccn2)c1)N1CCC2(CCC2)CC1 868296563 RPZCGCOPVOSANH-UHFFFAOYSA-N 322.408 4.280 0 50 DIAA Cc1ccc([C@H](C)NC2CCN(c3cccc(C)c3C)CC2)cn1 1506424749 MXJPKJVVHQMUBU-SFHVURJKSA-N 323.484 4.326 0 50 DIAA C[C@@H]1C[C@H]1C(=O)Nc1c(C(F)(F)F)cccc1C(F)(F)F 1775998275 ULWBYMGRHSRSNF-RNFRBKRXSA-N 311.225 4.319 0 50 DIAA Clc1cccc(N2CC[C@H](N=c3cc[nH]c4ccccc34)C2)c1 1875342097 XSGAADFVQUHUKL-HNNXBMFYSA-N 323.827 4.001 0 50 DIAA CCOc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1 373680 JWQGLKZVWMCDFO-UHFFFAOYSA-N 312.413 4.184 0 50 DIAA Cc1cccc(-c2noc(-c3ccc(Br)cc3)n2)c1 443621 DCTRLFSVYMRXRY-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA Cc1sc2ncnc(Sc3nc4ccccc4[nH]3)c2c1C 527423 NWDJYAXDXGNJBH-UHFFFAOYSA-N 312.423 4.336 0 50 DIAA C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1 617599 ZNJJBPWVRMXZDC-CYBMUJFWSA-N 305.381 4.319 0 50 DIAA Cc1cc2nc(-c3ccc(C)c(C)c3)cc(C(F)(F)F)n2n1 2766679 MNPSJLNNMQXURY-UHFFFAOYSA-N 305.303 4.340 0 50 DIAA CCC[C@@H](C)[C@@]1(CC)C(=O)N=C(Nc2ccccc2C)N=C1O 4030122 XJHFBIBKHDBWKF-CYBMUJFWSA-N 315.417 4.092 0 50 DIAA biogenic CC(C)(C)N=P(N1CCCC1)(N1CCCC1)N1CCCC1 4352622 PVNUIRUAPVSSOK-UHFFFAOYSA-N 312.442 4.019 0 50 DIAA CCOc1cc(CN[C@H]2CCCc3ccccc32)ccc1OC 4685529 VQHOXKUFLKWHPH-SFHVURJKSA-N 311.425 4.261 0 50 DIAA CCCCOc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 4841913 DYCFVJYXLHXOGE-UHFFFAOYSA-N 324.380 4.495 0 50 DIAA CCCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O 4860728 QILDPSFPODIYNC-UHFFFAOYSA-N 319.426 4.071 0 50 DIAA O=C(c1ccc(NC(=O)C2CC2)cc1)c1cc2ccccc2o1 12409523 BGNCMTLYMNFETG-UHFFFAOYSA-N 305.333 4.012 0 50 DIAA biogenic CN(Cc1ccc(Cl)nc1)Cc1ccc([C@H]2CCCCO2)o1 67739975 ZOBQSRKZFKMHHJ-OAHLLOKOSA-N 320.820 4.202 0 50 DIAA C[C@@H]1C[C@@]2(C)C(=O)CC[C@@H]2[C@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]12 257346420 FHSSMFXPNPSOIA-ZEWWYSFISA-N 304.474 4.205 0 50 DIAA Cc1cnc([C@@H](C)N2CC=C(c3ccc(Cl)cc3)CC2)cn1 328596290 CMJUEQBEJRVHHU-CQSZACIVSA-N 313.832 4.289 0 50 DIAA C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 1775953572 WRWBCPJQPDHXTJ-BEVBPZNGSA-N 304.474 4.061 0 50 DIAA FC(F)(F)c1cccc2nc(C(F)(F)Br)[nH]c12 1775956239 FNDVSYZTWOCDPB-UHFFFAOYSA-N 315.039 4.026 0 50 DIAA CCc1nc2ccccc2c(=O)n1-c1c(Cl)cccc1Cl 1203 SONHVLIDLXLSOL-UHFFFAOYSA-N 319.191 4.255 0 50 DIAA in-man S=c1[nH]nc(Cc2c[nH]c3ccccc23)n1-c1ccccc1 3569 KWXJFDXNNYPOGY-UHFFFAOYSA-N 306.394 4.002 0 50 DIAA in-vitro Fc1ccc(Br)cc1SCCc1ccncc1 284474 TWTDURDQBIOFDO-UHFFFAOYSA-N 312.207 4.318 0 50 DIAA Cc1cc(C)cc(C(=O)Nc2nc3c(s2)C[C@H](C)CC3)c1 371510 OZTULMDLWXOYIZ-SNVBAGLBSA-N 300.427 4.137 0 50 DIAA CCOc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1OCC 434588 GXGUXYSRWQHZFR-UHFFFAOYSA-N 319.788 4.390 0 50 DIAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Cl)cn2)c1 443673 JYKHJBZMHALMAC-UHFFFAOYSA-N 318.804 4.184 0 50 DIAA C[C@@H](CCc1ccccc1)NC1CCN(Cc2ccccc2)CC1 1229317 SFFYUXMUPIMEJO-IBGZPJMESA-N 322.496 4.262 0 50 DIAA OC(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 1734038 WXSPHAQGTGMKEX-UHFFFAOYSA-N 302.417 4.446 0 50 DIAA biogenic CCOc1ccc(NC(=O)Nc2ccc(OCC)cc2)cc1 1866997 PQWHYODXTBJHQG-UHFFFAOYSA-N 300.358 4.128 0 50 DIAA CC(C)=CCC[C@@H](C)CN1CCC(CCC(=O)NC2CC2)CC1 12385479 LKMWOMUMLMDAFQ-QGZVFWFLSA-N 320.521 4.140 0 50 DIAA Cc1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1F 13320163 XIBJTYWPHAIFDR-UHFFFAOYSA-N 306.768 4.152 0 50 DIAA COc1ccc(NCc2c(OC)ccc3ccccc23)cc1OC 23282465 IZRPWPWLFPTLHY-UHFFFAOYSA-N 323.392 4.478 0 50 DIAA Cc1cccc(NC(=O)N2CCC[C@H]2c2c(C)noc2C)c1C 33270520 KGUUMEOLJBQGSZ-INIZCTEOSA-N 313.401 4.277 0 50 DIAA O=C(Nc1ccccc1CN1CCCC1)c1cccc(Cl)c1 41970232 XMZODSJSPRELMK-UHFFFAOYSA-N 314.816 4.188 0 50 DIAA Cc1nc([C@@H]2CCCN2Cc2cccc(-c3ccc(C)o3)c2)n[nH]1 97578625 LZJURDKOOSNUCH-KRWDZBQOSA-N 322.412 4.019 0 50 DIAA c1ccc(-n2c(NCc3cccnc3)nc3ccccc32)cc1 170607171 BHQVMGWXCRTXPZ-UHFFFAOYSA-N 300.365 4.033 0 50 DIAA CCCC[Sn](CO)(CCCC)CCCC 195804591 MKBQBFPNTLPOIV-UHFFFAOYSA-N 321.093 4.367 0 50 DIAA CC(=O)c1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)o1 445248118 JRXREXAQRVOVBM-UHFFFAOYSA-N 311.259 4.062 0 50 DIAA C[C@H](c1cccc(F)c1)c1noc([C@@H]2Cc3ccccc3CO2)n1 897070034 RTPUWQZEXZQWIY-PXAZEXFGSA-N 324.355 4.175 0 50 DIAA Fc1c(OC2C[C@H]3[C@H](C2)C3(F)F)cccc1-c1cccnc1 2325783665 RGARTIGLGWWOHP-KBPBESRZSA-N 305.299 4.310 0 50 DIAA CCOc1ccccc1C(=O)Nc1cccc(Br)c1 129389 YXGCADISAGXVJH-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA CCCC[C@H](CC)C(=O)Nc1nnc(-c2cccs2)s1 2772462 KOZSWEFMUGOWBG-JTQLQIEISA-N 309.460 4.422 0 50 DIAA Cc1cccc([C@@H]2CC(=O)c3c(C)nn(-c4ccccc4)c3C2)c1 5451221 ILAMYCQZKFKPNW-KRWDZBQOSA-N 316.404 4.402 0 50 DIAA COc1cccc(-c2noc([C@H](C)Oc3cccc(C)c3)n2)c1 6729853 PQDBJWULFAXWMK-ZDUSSCGKSA-N 310.353 4.194 0 50 DIAA CCCc1sc(C(=O)NC(C)(C)CC)cc1Br 6936842 YZLVPMLEIWWSNR-UHFFFAOYSA-N 318.280 4.382 0 50 DIAA CSc1cccc(NC(=O)NCc2cccc(Cl)c2)c1 13320119 VUVJVPHSOIFMOD-UHFFFAOYSA-N 306.818 4.384 0 50 DIAA O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1 13671695 TZTPJJNNACUQQR-FQEVSTJZSA-N 318.372 4.428 0 50 DIAA in-vivo CO[C@H](C)c1cccc(-c2nc(C(F)(F)F)nc(C)c2C)c1 67472882 OIDDOUFZMOUQMM-LLVKDONJSA-N 310.319 4.487 0 50 DIAA CN(C(=O)c1ccc(Cl)s1)c1cccc2ncccc12 128934505 KSBWWQCXMWHPJB-UHFFFAOYSA-N 302.786 4.226 0 50 DIAA CC(=O)Oc1ccc([C@@H]2OC[C@H]3[C@H](C)C=C(C)[C@H]2[C@@H]3C)cc1 239412453 SRZZJSRTPWVXAD-SCUKEFNGSA-N 300.398 4.148 0 50 DIAA O=C(CCN1CCC2(CCCC2)C1)Nc1cccc2ccccc12 744422112 QSAOBMBZGLHCCO-UHFFFAOYSA-N 322.452 4.435 0 50 DIAA O=C([C@@H]1CC[C@H]1c1ccccc1)N1CCC[C@]2(CC1)CC2(F)F 1875404569 MYSSJOYPXXRIPR-JZXOWHBKSA-N 319.395 4.218 0 50 DIAA C[C@H]1CCCN1Cc1ccc(-c2ccc3cccnc3n2)cc1 2325776885 KQSYRYDJNGLOCE-HNNXBMFYSA-N 303.409 4.281 0 50 DIAA CN1CCCc2ccc(NCc3cccc4cccnc34)cc2C1 2325798832 CIHHRSRGLFPEMZ-UHFFFAOYSA-N 317.436 4.225 0 50 DIAA CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccccc1 71578 TZRPUJLDSWTXFE-UHFFFAOYSA-N 322.364 4.164 0 50 DIAA COc1ccc(O[C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)cc1 119727 YGBQERBDIRALEW-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA Cc1ccccc1O[C@@H](C)C(=O)Nc1nc2ccccc2s1 364707 RYBIAKWXPFNALL-LBPRGKRZSA-N 312.394 4.011 0 50 DIAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)CCC3=O)cc2)cc1 456575 JRZYPLWBBPUTRV-UHFFFAOYSA-N 323.392 4.430 0 50 DIAA Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2F)cc1Cl 461166 UGBBDLMLDDRTDW-NSHDSACASA-N 307.752 4.194 0 50 DIAA Cc1nc2cc(NC(=O)N3c4ccccc4C[C@@H]3C)ccc2o1 469747 CMTQUJXBXDGRRR-NSHDSACASA-N 307.353 4.119 0 50 DIAA Nc1c(-c2ccsc2)cnn1-c1ccc(Cl)cc1Cl 1402403 CQYBJZCJLZTESV-UHFFFAOYSA-N 310.209 4.490 0 50 DIAA Cc1ccc(C)c(COc2ccc3c4c(c(=O)oc3c2)CCC4)c1 4086350 IAQMEDMHWKBSDP-UHFFFAOYSA-N 320.388 4.478 0 50 DIAA C/C=C/c1ccc(OCCCN2CCC[C@@H](C)C2)c(OC)c1 4907543 PZSOOIFECZNCKM-IEXSPKMKSA-N 303.446 4.229 0 50 DIAA c1ccc(CN2CCC(N[C@H]3CCCc4ccccc43)CC2)cc1 4989432 OHIOJDQZFQIQEA-QFIPXVFZSA-N 320.480 4.318 0 50 DIAA Cc1ccccc1CSc1nc(-c2ccccc2)cc(=O)[nH]1 8682908 SXPOFBPSRFTBAT-UHFFFAOYSA-N 308.406 4.038 0 50 DIAA CCOc1ccc(-c2nccn2Cc2cccc3[nH]ccc23)cc1 71498111 QLPWGEYEOPIMHF-UHFFFAOYSA-N 317.392 4.478 0 50 DIAA O=C(NC1CCCC1)c1ccc(Br)c2ccccc12 85477085 UGDBHZMDVQGZIX-UHFFFAOYSA-N 318.214 4.275 0 50 DIAA in-vitro CC1(C)CCN(C(=O)c2cncc(-c3ccc(Cl)cc3)c2)C1 134291064 JAPFKSXQEPHOPI-UHFFFAOYSA-N 314.816 4.274 0 50 DIAA Clc1cncnc1NCC(c1ccccc1)c1ccccc1 1472639405 VGWHJIFFYPVGMX-UHFFFAOYSA-N 309.800 4.374 0 50 DIAA Cc1[nH]c2ccc(CN[C@@H](C)c3cnc(Cl)n3C)cc2c1C 2325763211 GQDOCOZSSMZRSM-LBPRGKRZSA-N 316.836 4.022 0 50 DIAA COc1ccc(CNC(=O)/C=C/c2ccc(C(C)C)cc2)cc1 475644 OEANTZMZCBAPMG-MDWZMJQESA-N 309.409 4.148 0 50 DIAA CC(C)CNC(=S)Nc1ccccc1Oc1ccccc1 612027 VEIADZQPWYBVNR-UHFFFAOYSA-N 300.427 4.421 0 50 DIAA Clc1ccc(SCCOCCNCc2ccccc2)cc1 2823002 JKDPSSLWHZTSIX-UHFFFAOYSA-N 321.873 4.239 0 50 DIAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1F 4869845 VMPCUOHWXIREKH-UHFFFAOYSA-N 314.143 4.393 0 50 DIAA Clc1ccc([C@H]2CC(c3nc4ccccc4s3)=NN2)cc1 6476809 XNLAFCUYWQBUTB-CYBMUJFWSA-N 313.813 4.388 0 50 DIAA Cc1ccccc1-c1nc(CSc2nccn2C)cs1 14067097 XLMUCLZOEISMJE-UHFFFAOYSA-N 301.440 4.144 0 50 DIAA Cc1c(F)cc(Cl)c(Br)c1Br 79387446 QCKYGDLOXCHXTC-UHFFFAOYSA-N 302.368 4.313 0 50 DIAA FC(F)(F)c1nccc(N2CCC[C@H](c3ccccc3)CC2)n1 92099391 MMJONGHYEZLUMU-AWEZNQCLSA-N 321.346 4.270 0 50 DIAA CO[C@@H](C(=O)Nc1ncccc1-c1ccccc1)c1ccccc1 185326281 SSDNJTUIFHDQNM-GOSISDBHSA-N 318.376 4.075 0 50 DIAA C[C@@H](c1ccc(-c2nnc(O)c3ccccc23)cc1)N1CCCC1 534637688 HQOOJVVUCQOEKI-AWEZNQCLSA-N 319.408 4.159 0 50 DIAA CCOc1ccc(CN2CCC[C@H]2c2cccnc2)cc1Cl 823383221 JMHUIFUFTSTETP-KRWDZBQOSA-N 316.832 4.471 0 50 DIAA CCN(CC)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1 60763 MSYGIHBLBNAEQS-UHFFFAOYSA-N 304.340 4.063 0 50 DIAA Clc1ccccc1[C@H]1C[C@H](c2cccs2)n2ncnc2N1 530485 GMZAUXLFGIMIRB-CHWSQXEVSA-N 316.817 4.139 0 50 DIAA c1ccc(Cn2c3ccccc3n3nc(-c4ccccc4)nc23)cc1 1404590 ZLECLFCUZKMAFG-UHFFFAOYSA-N 324.387 4.399 0 50 DIAA CCCOc1cccc(-c2nc3ccc(Cl)cc3c(=O)o2)c1 2185893 COVJIZKWNPMSBY-UHFFFAOYSA-N 315.756 4.297 0 50 DIAA CCCN(CCC)Cc1c(C)nc2ccc(C(C)=O)cc2c1O 8717264 FLRWKMSNRSSEPK-UHFFFAOYSA-N 314.429 4.073 0 50 DIAA CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1 18057120 AOGQBLZVZHYMHX-UHFFFAOYSA-N 310.353 4.233 0 50 DIAA CSCCCn1cnc(-c2ccccc2)c1-c1ccncc1 65496179 ZSQGZCQLGKFPFQ-UHFFFAOYSA-N 309.438 4.365 0 50 DIAA CC(C)c1cc(CN2CCC(c3nc4ccccc4[nH]3)CC2)on1 216123666 UOCKWWJZCYZBCW-UHFFFAOYSA-N 324.428 4.054 0 50 DIAA NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 239432969 XALTUCOIORLBHQ-UVPINQTDSA-N 318.420 4.082 0 50 DIAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@H]1CCC[C@H]2O 254296385 SGQIYKXGWYOMQI-HNMICSQGSA-N 306.490 4.141 0 50 DIAA Fc1ccc(Br)c(Br)c1C(F)(F)F 263624067 NCWBFSMUOMUZEC-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA Cc1nc(C)c([C@H](C)N(C)Cc2cc(O)ccc2Cl)s1 625156191 VSRAPOCHTFIHRN-JTQLQIEISA-N 310.850 4.312 0 50 DIAA c1nc2c(c(Oc3ccc(C4SCCS4)cc3)n1)CCC2 726882257 JVTGBUYJPXIWNB-UHFFFAOYSA-N 316.451 4.236 0 50 DIAA O=C(C[C@@H](c1ccccc1)c1ccco1)N1CCC(F)(F)CC1 952974999 CYFSVHHUTVZIJV-HNNXBMFYSA-N 319.351 4.059 0 50 DIAA CN(C)Cc1ccc([C@H]2CCCN2C2Cc3ccccc3C2)cc1 1506416295 FOPONWYAAVWDNK-JOCHJYFZSA-N 320.480 4.053 0 50 DIAA CN(C(=O)c1c(F)cncc1F)c1ccc(-c2ccccc2)cc1 1620786986 DLAAEFSOUGVYIB-UHFFFAOYSA-N 324.330 4.303 0 50 DIAA CCC(=O)[C@H]1CCCN(Cc2cccc(F)c2C(F)(F)F)C1 1772700213 VLOIUJSZBBHJIZ-NSHDSACASA-N 317.326 4.036 0 50 DIAA CC1(c2cccc(C(=O)N3CC[C@H](c4ccccc4)C3)c2)CC1 1875337335 XGCXHUOMFDXHPZ-SFHVURJKSA-N 305.421 4.368 0 50 DIAA Cc1cc(OCC(=O)Nc2ccccc2F)ccc1C(C)C 142390 VFDVLPVGIQGXEP-UHFFFAOYSA-N 301.361 4.275 0 50 DIAA Cc1cccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c1 316154 IJOUXPOPSBQABB-UHFFFAOYSA-N 320.421 4.193 0 50 DIAA O=c1oc(-c2ccc(Cl)cc2)nc2sc3c(c12)CCCC3 406340 YEZJSBXEXXISAY-UHFFFAOYSA-N 317.797 4.449 0 50 DIAA c1ccc(N2CN(c3ccccc3)CN(c3ccccc3)C2)cc1 1699976 VASMRQAVWVVDPA-UHFFFAOYSA-N 315.420 4.392 0 50 DIAA Cc1cc2oc(=O)cc(CN3CCCC[C@@H]3C)c2c(C)c1Cl 2365508 WBCDOZMPCKMONV-LBPRGKRZSA-N 319.832 4.438 0 50 DIAA biogenic CCC(=O)c1ccc(OCCCn2cnc3ccccc32)cc1 2868414 OXERJGGXDQPZGA-UHFFFAOYSA-N 308.381 4.098 0 50 DIAA Cc1cc(C)c(NC(=O)[C@H]2CCCN2c2ccccc2)c(C)c1 8553081 KXBTXCLMCWZGMC-GOSISDBHSA-N 308.425 4.219 0 50 DIAA CC[C@H](NC(=O)c1oc2c(F)cccc2c1C)c1ccncc1 12448049 HECDDYMTQLMCDF-HNNXBMFYSA-N 312.344 4.156 0 50 DIAA COc1ccccc1CCNCc1ccccc1C(F)(F)F 19721106 UFWRXKCMAARLBO-UHFFFAOYSA-N 309.331 4.046 0 50 DIAA CCC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1C 31112986 VCLASHKUUCWWBY-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA O=C(/C(F)=C/c1ccccc1)N1CCC[C@@H](Nc2ccccc2)C1 39445747 XOLOOFOUZVEEOS-GXYBQNOFSA-N 324.399 4.100 0 50 DIAA CCc1ccc(NC(=O)N2CCC[C@H]2c2cc(CC)no2)cc1 64984995 XDWVJJFYWDFEQH-INIZCTEOSA-N 313.401 4.168 0 50 DIAA COc1c(Br)ccc(OCc2ccccc2)c1F 65337298 YQSYBUBTVOCLQD-UHFFFAOYSA-N 311.150 4.176 0 50 DIAA in-vitro Brc1cc(Br)cc(N2CCCCC2)c1 65337354 XJRXMTGCKLGGJU-UHFFFAOYSA-N 319.040 4.202 0 50 DIAA in-vitro CC[C@@H]1c2cccn2CCN1C(=O)c1cc2cc(C)ccc2o1 77322604 LKSINLAIBLIEGR-OAHLLOKOSA-N 308.381 4.150 0 50 DIAA Cc1ncc(C(=O)N2CCCC[C@@H]2CCc2ccccc2)s1 91745290 VSQAJRZWPWNFSO-MRXNPFEDSA-N 314.454 4.079 0 50 DIAA CCOC(=O)[C@@H](c1ccc(Cl)cc1Cl)N1CCCCC1 96026362 PHHFRLQOOMKCHB-CQSZACIVSA-N 316.228 4.084 0 50 DIAA c1cnc2c(OCc3csc([C@@H]4CCCO4)n3)cccc2c1 152655444 PDSIOMHQTYQQDS-HNNXBMFYSA-N 312.394 4.122 0 50 DIAA C[C@H](SC1=N[C@H](C)CS1)c1noc(-c2ccccc2)n1 170615497 PWZSZEQQVAXZIW-ZJUUUORDSA-N 305.428 4.022 0 50 DIAA O=C(NCc1ccccc1OC1CCC1)N1CCCCCCC1 170631218 BMDWVVRWNMBENA-UHFFFAOYSA-N 316.445 4.094 0 50 DIAA CCc1ccc(N[C@@H](c2cccnc2)c2ncc[nH]2)cc1CC 195102042 HUPDETLZJYQREM-SFHVURJKSA-N 306.413 4.131 0 50 DIAA CCCN(Cc1ccsc1)C(=O)N[C@@H](C)c1ncccc1C 534652291 YXECUNGYEHGAGM-AWEZNQCLSA-N 317.458 4.134 0 50 DIAA Cc1c(NC(=O)c2ccccc2C2(C)CC2)c[nH]c2nccc1-2 1456151299 CNYGTMWRRKUQAL-UHFFFAOYSA-N 305.381 4.127 0 50 DIAA Cc1cccc(-c2nc3sc4c(c3c(=O)o2)CCCCC4)c1 130319 QWEIJOXSWGAPCM-UHFFFAOYSA-N 311.406 4.494 0 50 DIAA CCCc1cc(NC(=O)c2ccccc2)c(C)c(N)c1OCC 398649 ITRJGAKMDQYVAQ-UHFFFAOYSA-N 312.413 4.181 0 50 DIAA FC(F)(F)c1ccccc1NC(=S)NCc1cccs1 611202 WJDRQRXUDWUSHX-UHFFFAOYSA-N 316.373 4.254 0 50 DIAA O=C(O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccnc1 1400616 UZOPBERKDRZFLE-UHFFFAOYSA-N 324.283 4.075 0 50 DIAA CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)sc1C(=O)O 2528632 HVQKCAFYNPVEAU-UHFFFAOYSA-N 319.382 4.460 0 50 DIAA Cc1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C 2750936 PUJAXWMBHYNQNJ-UHFFFAOYSA-N 324.424 4.441 0 50 DIAA COc1ccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 4031515 BRWUBAHSEKXJBR-IVKJLDKCSA-N 313.441 4.030 0 50 DIAA Cc1ccc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4302849 ADNNJJDTPSWVRY-UHFFFAOYSA-N 315.482 4.172 0 50 DIAA CCC(=O)NCC12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2 16134292 IHTDNNSQYYKQEL-AGXSTUJCSA-N 311.469 4.359 0 50 DIAA Oc1ccccc1Nc1nc(C(F)(F)F)nc2ccccc12 32544603 KQRJBSBCCISCFX-UHFFFAOYSA-N 305.259 4.098 0 50 DIAA O=c1c2c(-c3ccco3)csc2ncn1CC1CCCCC1 32598456 LKFONSDKRVIEQL-UHFFFAOYSA-N 314.410 4.298 0 50 DIAA CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cncc(C)c1 119876173 IZAXGYBTULFFCR-APHBUQMISA-N 312.438 4.001 0 50 DIAA Cc1nc(-c2cc([C@H](C)N[C@H]3CCCC[C@@H]3O)cs2)cs1 165259439 HHYOALFLDJVXJW-XEGUGMAKSA-N 322.499 4.134 0 50 DIAA CCc1noc(CC)c1CN[C@H]1c2cccc(F)c2CC[C@@H]1C 166931781 OCLJQBAULIPLJH-HXPMCKFVSA-N 316.420 4.352 0 50 DIAA CC[C@@H]1CCCCCN1C(=O)NC[C@@H]1CCCO[C@H]1C(C)(C)C 239475353 ANPREKXQZULBIR-GVDBMIGSSA-N 324.509 4.192 0 50 DIAA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cc(F)ccc3Cl)C[C@H]2C1 1704339628 UBBXPEOVTQMQBJ-AZQPONJRSA-N 324.871 4.030 0 50 DIAA CC(C)(C)N1CC[C@H](n2ccnc2-c2cccc3ncccc23)C1 1857705758 ULKVBOXDIMUUKR-HNNXBMFYSA-N 320.440 4.144 0 50 DIAA CC(=O)N[C@H](C)c1ccc(-c2cnc3cc(F)ccc3c2)cc1 1857719947 ZTTSQLDJHLXTOR-GFCCVEGCSA-N 308.356 4.238 0 50 DIAA CN(C)c1cccc2c(C(=O)c3ccccc3)ccc(N(C)C)c12 68591 PBEDYGLSPGLKET-UHFFFAOYSA-N 318.420 4.203 0 50 DIAA Cc1ccc(-c2nnc3c4c5c(sc4ncn23)CCCC5)cc1 98590 CREFIUCSEFHMPI-UHFFFAOYSA-N 320.421 4.193 0 50 DIAA Cc1ccc(-c2nc3ccccn3c2NC(=O)c2ccco2)cc1 373943 OCIHAINXJVGPNQ-UHFFFAOYSA-N 317.348 4.155 0 50 DIAA Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2F)ccc1Cl 463317 LNTAZQFQBIGXMS-NSHDSACASA-N 307.752 4.194 0 50 DIAA C[C@@H](NC(=O)/C=C/c1c(F)cccc1Cl)c1ccccc1 474212 ATFJKEWEBZFRJP-HCRIHEDKSA-N 303.764 4.370 0 50 DIAA C[C@@H](SCc1ccccc1)C(=O)Nc1c(F)cccc1F 563104 INCMHLTWPPVDTQ-LLVKDONJSA-N 307.365 4.225 0 50 DIAA COc1ccc2c(c1)CC1=C2CC[C@@]2(C)C1=CC[C@H]2OC(C)=O 1233513 PMVGRTXYGHOLDX-UXHICEINSA-N 310.393 4.067 0 50 DIAA CCN(CCC(=O)Nc1cc(C)ccc1C)Cc1ccccc1 2765264 ITLADZMBZJYZBX-UHFFFAOYSA-N 310.441 4.154 0 50 DIAA COc1ccc(Cc2nc3ccccc3n2C(C)C)cc1OC 7491323 OLSPMNYEKQTKGL-UHFFFAOYSA-N 310.397 4.225 0 50 DIAA Cc1ccc(CN2CCC(CN(C)C[C@H]3CC=CCC3)CC2)o1 12431465 HAWGHCYCOPJOJV-SFHVURJKSA-N 316.489 4.088 0 50 DIAA CN(C)Cc1ccc([C@@H]2CCCCN2Cc2ccc(O)cc2)cc1 72408400 PCSAYOBVMBNGEM-NRFANRHFSA-N 324.468 4.181 0 50 DIAA Cn1ccnc1CC[C@H]1CCCCN1Cc1cc2ccccc2o1 77471924 YCMSJCXNRJQIRY-QGZVFWFLSA-N 323.440 4.154 0 50 DIAA C[C@H](c1cccc(O)c1)N(C)Cc1csc(-c2ccoc2)n1 109783079 ATSUHOALPDICNH-GFCCVEGCSA-N 314.410 4.302 0 50 DIAA CCC(=O)c1cccc(NC(=O)c2coc(-c3ccccc3)n2)c1 120867517 OBZLLQIMMHFVCI-UHFFFAOYSA-N 320.348 4.187 0 50 DIAA CC(C)[C@@H]1CCc2ccccc2[C@H]1NC(=O)CCc1cccnc1 170596158 ZCVQVUYLEJFLPJ-RXVVDRJESA-N 322.452 4.090 0 50 DIAA C[C@H]1CCN(C(=O)NCCc2cccc(Cl)c2)CC12CCC2 1221150659 HHWDGUIIIZVPQZ-AWEZNQCLSA-N 320.864 4.104 0 50 DIAA COc1ccc(F)cc1-c1ccc(C(=O)N2CCCCC2)cc1 1239720548 AUWYCMDKYKMPPR-UHFFFAOYSA-N 313.372 4.127 0 50 DIAA Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1Br 45957 OPVAAJSUIURGPJ-GFCCVEGCSA-N 318.214 4.249 0 50 DIAA COc1cc2c(cc1OC)C(c1ccccc1)=NC1(CCCC1)C2 79780 BVIFBLQHDFHPFC-UHFFFAOYSA-N 321.420 4.410 0 50 DIAA biogenic CCOc1ccc2oc(-c3ccccc3)c(C(=O)N(C)C)c2c1 276973 ZMIWWUATAGRZAL-UHFFFAOYSA-N 309.365 4.200 0 50 DIAA biogenic Cc1cc(NC(=O)Nc2ccccc2)ccc1Br 388951 YABXNSWIECGTEF-UHFFFAOYSA-N 305.175 4.402 0 50 DIAA CCc1nn2c(-c3ccncc3)ccnc2c1-c1ccc(F)cc1 71754954 VZXFIMPMKXSUNB-UHFFFAOYSA-N 318.355 4.160 0 50 DIAA Cc1cc(C=O)c(OCc2ccccc2)cc1Br 642814728 UJGJNDWHUNJOOM-UHFFFAOYSA-N 305.171 4.149 0 50 DIAA COc1cc(F)ccc1CN[C@@H](CC(C)C)c1cccnc1 952986867 GRCLBLGOUZYKFT-KRWDZBQOSA-N 302.393 4.106 0 50 DIAA Cc1cc(CN2CCc3cc(Cl)c(Cl)cc3[C@@H]2C)n[nH]1 1323740416 MMQIVKLYUXDLQC-JTQLQIEISA-N 310.228 4.144 0 50 DIAA COc1cc2ccccc2cc1C(=O)N[C@H](C)Cc1ccccc1 91815 OHYWKROXXGTIQQ-OAHLLOKOSA-N 319.404 4.209 0 50 DIAA Cc1cc(C)cc(OCC(=O)OCc2ccccc2Cl)c1 149996 FGOHOCIYAJOOCE-UHFFFAOYSA-N 304.773 4.079 0 50 DIAA CC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N 205400 WVHUGMIPILYEEF-UHFFFAOYSA-N 316.348 4.397 0 50 DIAA COc1cc(CC(=O)O)ccc1OCc1ccc(C(C)C)cc1 395749 VGMPVGWNQGRAMH-UHFFFAOYSA-N 314.381 4.025 0 50 DIAA Cc1sc(NC(=O)Cc2ccccc2)nc1-c1ccccc1 434028 RWWJZFWIOOFMJT-UHFFFAOYSA-N 308.406 4.300 0 50 DIAA Cc1ccc(NCCC(=O)c2ccco2)cc1Br 4622403 LYKWHZDNYYNVJR-UHFFFAOYSA-N 308.175 4.035 0 50 DIAA CCC(=O)Nc1cc(-c2nc3cc(OC)ccc3o2)ccc1C 5027963 HYTGVZIZQSSYAM-UHFFFAOYSA-N 310.353 4.160 0 50 DIAA Cc1ccc2nc(-c3cccc(NC(=O)c4ccco4)c3)[nH]c2c1 32508030 FXKPMHAUESWTHM-UHFFFAOYSA-N 317.348 4.384 0 50 DIAA aggregator CC[C@@H](C)N(Cc1ccncc1)C(=O)CCc1ccccc1C 55392776 SXORYMPSDSROSE-QGZVFWFLSA-N 310.441 4.150 0 50 DIAA C[C@H](c1ccco1)N(C)Cc1c[nH]nc1-c1ccc(F)cc1F 72481186 ZKZMSIPXABNGQG-LLVKDONJSA-N 317.339 4.141 0 50 DIAA CC1(C)CC(O)(c2ccc(-c3ccccc3)cc2)CC(C)(C)N1 95918206 BWOGLTZGADVQDG-UHFFFAOYSA-N 309.453 4.482 0 50 DIAA Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC[C@H]2c2ccncc2)cc1C 248119778 XCJJLNQNSBDVRO-UFYCRDLUSA-N 320.436 4.166 0 50 DIAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 253500263 QGKQXZFZOIQFBI-CDWCOHKOSA-N 306.490 4.141 0 50 DIAA biogenic CC(=O)c1c(Br)cc(Cl)cc1C(F)(F)F 263625258 YDDCFCKVUIRLBK-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA Fc1ccc(Oc2nc(-c3cc(F)cc(F)c3)ns2)cc1 1161989099 JNTDVAPKNMCNAD-UHFFFAOYSA-N 308.284 4.415 0 50 DIAA Cc1cc(C)cc(OS(=O)(=O)c2cc(C)c(Cl)cc2C)c1 1875302246 GXVDBNWLYPYLNW-UHFFFAOYSA-N 324.829 4.341 0 50 DIAA COc1cc(SC)ccc1C(=O)Nc1cc(C)ccc1F 4841732 DMAWQSBVEFQMKU-UHFFFAOYSA-N 305.374 4.117 0 50 DIAA CC(C)(CO)NCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 4842427 ZJRRATGIBFUDNR-UHFFFAOYSA-N 314.212 4.114 0 50 DIAA CCN(C(=S)Nc1ccc(C(C)=O)cc1)C1CCCCC1 13684444 XALYLOGYFZPBBE-UHFFFAOYSA-N 304.459 4.241 0 50 DIAA FC(F)(F)Oc1ccc(CN2CCc3ccccc3C2)cc1 23280633 ABRUAUVLVJWRGF-UHFFFAOYSA-N 307.315 4.144 0 50 DIAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2c(C)noc2C)C1 91563137 GNJSDEYDUKEEFQ-SFHVURJKSA-N 304.434 4.167 0 50 DIAA Cc1cnc(NC(=O)c2ccccc2OC2CCCC2)s1 110166713 RHAUTNGZRFLDCX-UHFFFAOYSA-N 302.399 4.025 0 50 DIAA Cc1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2C(C)C)on1 215313587 CMJYFMXKBGLFEM-LJQANCHMSA-N 309.413 4.220 0 50 DIAA FCCCOc1cc(OC(F)(F)F)ccc1Br 230553510 AQJMFVCGGJQQDV-UHFFFAOYSA-N 317.076 4.086 0 50 DIAA O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 232383083 JEYGFOXAUFSKBR-UHFFFAOYSA-N 308.120 4.500 0 50 DIAA C[C@@H]1C[C@H]1C(=O)N1CCCC[C@H]1c1nc2ccccc2s1 241316681 LTZMPVNQKXRMSJ-BZPMIXESSA-N 300.427 4.006 0 50 DIAA Cc1cc(C)nc(CN(C)Cc2cncn2C2CCCCC2)c1 244584410 CYTTZGYBJYFFEN-UHFFFAOYSA-N 312.461 4.032 0 50 DIAA C[C@]1(CCc2ccccc2)CCN(Cc2ccc(C(=O)O)cc2)C1 263571456 JKJODBKOHODGMU-NRFANRHFSA-N 323.436 4.230 0 50 DIAA COc1cc(-c2nc(-c3ccccc3C)no2)c2ccccc2n1 904565678 WYADYTBDXXYPJV-UHFFFAOYSA-N 317.348 4.269 0 50 DIAA CCCc1cc(CN(C)Cc2cc(C3CCCCC3)no2)n[nH]1 1506423726 HKLUBZQJCWLJJB-UHFFFAOYSA-N 316.449 4.030 0 50 DIAA CC(C)COC(=O)N1c2ccccc2C=C[C@@H]1OCC(C)C 56482 LPBHYOYZZIFCQT-KRWDZBQOSA-N 303.402 4.311 0 50 DIAA in-vitro CCOC(=O)c1cnc2c(C)c(C)ccc2c1NCc1ccco1 148362 SRHKGFBALRXLGN-UHFFFAOYSA-N 324.380 4.233 0 50 DIAA CSc1nsc(SC)c1NC(=O)OC1CCCCC1 180360 ZDAXBGSTCIHOHL-UHFFFAOYSA-N 318.489 4.468 0 50 DIAA O=C(Nc1ccc(Cl)cc1)c1ccccc1Br 237948 YFKJGHJQOYPLEG-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA in-vitro CCCc1cc(N2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 2232884 WMJIKSKVVSLNIH-UHFFFAOYSA-N 320.440 4.257 0 50 DIAA Fc1ccc(COc2ccccc2CNCc2cccnc2)cc1 6672085 NGYHMYYADYNZHX-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O 15115057 OAUREGNZECGNQS-IBGZPJMESA-N 324.376 4.313 0 50 DIAA biogenic,in-vitro CC[C@H](C)N(Cc1cccnc1)Cc1ccc(O)c(Cl)c1 55089005 DKAQSKJVLSUHGQ-ZDUSSCGKSA-N 304.821 4.241 0 50 DIAA COc1cc(C)c(-c2nccn2[C@H](C)c2ccc(C)nc2)cc1C 72148785 OVINYAJGQBUUAD-MRXNPFEDSA-N 321.424 4.488 0 50 DIAA N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1 127372200 UILOHFCHBGHPHR-ZDUSSCGKSA-N 301.695 4.287 0 50 DIAA CC(C)C(=O)N1N=C(c2ccsc2)C[C@H]1c1ccsc1 170618138 RTYGFROADHRFHU-AWEZNQCLSA-N 304.440 4.143 0 50 DIAA C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253611259 IBMZAHKIAAJREF-KPQBVKGJSA-N 318.501 4.307 0 50 DIAA Cc1ccc2c(C)cc(N[C@@H](C)CCn3cccn3)nc2c1C 1529161467 KGSOUESTCLHVKC-HNNXBMFYSA-N 308.429 4.247 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(Cc1ccc(Cl)cc1F)C2 1704343471 HUEMTEZWLKNNKI-SJORKVTESA-N 311.828 4.260 0 50 DIAA OC[C@H]1CC[C@H](Cn2ccnc2-c2cc(Cl)ccc2F)CC1 1857734864 WEJMFNDMVYSHRX-JOCQHMNTSA-N 322.811 4.141 0 50 DIAA CC1(C)CC[C@@H](c2nc([C@]3(C)CCCCC3(F)F)no2)O1 1875320413 CGFKZIZYHZBEGW-HZMBPMFUSA-N 300.349 4.167 0 50 DIAA Cc1ccc(-c2ccccc2)cc1C(=O)NCC[C@@H]1CCCCO1 1875342023 UMYDKYFMPOPDBB-IBGZPJMESA-N 323.436 4.351 0 50 DIAA Fc1cc(Cn2ccnc2)cc(-c2cccc3c2OCCC3)c1 2325855298 RIASWXOXLOUXAR-UHFFFAOYSA-N 308.356 4.063 0 50 DIAA CC(C)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 48105 RIKKIOXSZGJDPJ-UHFFFAOYSA-N 303.789 4.481 0 50 DIAA O=c1ccnc(SCc2c(Cl)ccc(Cl)c2Cl)[nH]1 145752 NXVZUDDGGLRLMJ-UHFFFAOYSA-N 321.616 4.022 0 50 DIAA O=C(O)c1ccc(Nc2nc3c(s2)CCc2ccccc2-3)cc1 254865 AFBSZPOUSSQTGS-UHFFFAOYSA-N 322.389 4.351 0 50 DIAA CCOc1ccc(-c2c(C)sc(N)c2C(=O)OC(C)C)cc1 442704 DOMWCAKSBBBAMT-UHFFFAOYSA-N 319.426 4.270 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Nc1cccc(C(C)=O)c1 1741596 VOPJYQFXDYOMEH-UHFFFAOYSA-N 318.760 4.195 0 50 DIAA CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)cc1 2783635 FEELBKAZNISZRS-UONOGXRCSA-N 309.335 4.414 0 50 DIAA CC(C)(C)c1ccccc1OCCOCCN1CCCCCC1 2824156 PATQZWQCQOLOBF-UHFFFAOYSA-N 319.489 4.256 0 50 DIAA COc1ccc(COC(=O)Nc2cc(Cl)ccc2C)cc1 3039059 ORWDSWXJXXNOEE-UHFFFAOYSA-N 305.761 4.406 0 50 DIAA CC(=O)c1sc(Nc2ccc(Br)cc2)nc1C 3093192 OPNHBAJPHILCSX-UHFFFAOYSA-N 311.204 4.160 0 50 DIAA O=C(Nc1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2 4725340 VNBDAJAQOYVQHE-UHFFFAOYSA-N 304.821 4.430 0 50 DIAA Brc1ccccc1-c1noc(Cc2ccccc2)n1 38537046 LPXBFTYWZLFFBZ-UHFFFAOYSA-N 315.170 4.090 0 50 DIAA in-vitro Cc1cccc2[nH]c(-c3cn(C)nc3-c3ccccc3F)nc12 72472817 KRYKZRVJNXRSQX-UHFFFAOYSA-N 306.344 4.078 0 50 DIAA Cn1c(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc2ccccc21 77506160 AWGRQSZPIHCJSZ-SFHVURJKSA-N 322.383 4.295 0 50 DIAA CC(C)(C(=O)O)c1ccc(NC(=O)c2ccc(Cl)s2)cc1 131110802 YUGKABZMMCUSPI-UHFFFAOYSA-N 323.801 4.016 0 50 DIAA Cc1cccc2ncnc(N3CC[C@H](C(F)(F)F)C3(C)C)c12 170610795 XVOMXBHHAXKTTI-LBPRGKRZSA-N 309.335 4.105 0 50 DIAA O=C(c1ccc2ncsc2c1)N(c1ccccn1)C1CCCC1 178484333 POVFFQBLPVFDBP-UHFFFAOYSA-N 323.421 4.281 0 50 DIAA Cc1nc(CN[C@@H](c2c(F)cccc2F)C(F)(F)F)cs1 183447611 DTUMZHHXCNNPLI-LBPRGKRZSA-N 322.302 4.123 0 50 DIAA c1cc(NCc2csc(-c3ccsc3)n2)c2nonc2c1 241515593 OGKDXMGAOLKUFP-UHFFFAOYSA-N 314.395 4.020 0 50 DIAA C[C@@H]1CCCN1Cc1ccc(-c2cccc(CO)c2)cc1Cl 426368162 CVUFVQXWIWWOMV-CQSZACIVSA-N 315.844 4.484 0 50 DIAA Cc1ccncc1-c1ccc(C(=O)N2CCCCCCC2)cc1 426726938 TXXMOOAQIQIQFW-UHFFFAOYSA-N 308.425 4.463 0 50 DIAA O=C(CC1CCCCC1)Nc1cccc(CN2CCCC2)c1 828065501 TXVVVVIWPGJJKL-UHFFFAOYSA-N 300.446 4.191 0 50 DIAA CN(CC[C@H]1CCCCO1)Cc1c(Cl)ccc(O)c1Cl 952977409 QJTJGUSKRROJNC-LLVKDONJSA-N 318.244 4.090 0 50 DIAA C[C@@H](NC(=O)c1cccc2c1CCN2)c1cccc2ccccc12 1875335051 QTHCILUMWHGZPF-CQSZACIVSA-N 316.404 4.299 0 50 DIAA CCc1c(C(=O)Nc2cnn([C@@H](C)CC)c2C)csc1C 2325779818 GJFDHFAGUWAIEH-JTQLQIEISA-N 305.447 4.347 0 50 DIAA C[C@@H](NCc1c[nH]nc1C(C)(C)C)c1cc2ccccc2cn1 2325820493 AKGHNWCVSHIABN-CYBMUJFWSA-N 308.429 4.106 0 50 DIAA Clc1cc(Cl)c(I)c(Cl)c1 390985 XXFFSBRDPQFIPO-UHFFFAOYSA-N 307.345 4.251 0 50 DIAA in-vitro CCc1cccc(CC)c1NC(=O)/C=C/c1ccc2c(c1)OCO2 473385 PDJFTPKVXOGVRO-PKNBQFBNSA-N 323.392 4.192 0 50 DIAA Cc1nc2ccc(C(=O)N3c4ccccc4C[C@H]3C)cc2s1 612891 PADCPDACRWANAJ-LLVKDONJSA-N 308.406 4.196 0 50 DIAA Cc1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)sc1-c1ccccc1 1053801 NWHQRCUJWFNEGW-HIFRSBDPSA-N 315.438 4.021 0 50 DIAA COc1ccc(OCCCC(=O)Nc2cc(C)cc(C)c2)cc1 1778179 UBYIJJMBANIDFD-UHFFFAOYSA-N 313.397 4.110 0 50 DIAA COc1ccccc1NC(=O)CCCOc1cc(C)ccc1C 1779301 VEGQUILSPARDEE-UHFFFAOYSA-N 313.397 4.110 0 50 DIAA CCO[P@@](=O)(NC(C)C)Oc1ccc(SC)c(C)c1 2015645 ZCJPOPBZHLUFHF-SFHVURJKSA-N 303.364 4.238 0 50 DIAA endogenous,in-man CCCCOC(=O)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1 2141083 HZJMPECLHCVOLG-UHFFFAOYSA-N 319.188 4.394 0 50 DIAA COc1cccc(CCNCc2ccc(OC)c3ccccc23)c1 2729695 ZRFYJXLJNGALGK-UHFFFAOYSA-N 321.420 4.189 0 50 DIAA Cc1ccc(C)c(NC(=S)NC(=O)c2ccc(C)c(C)c2)c1 4310098 VBJMFHQCOOJALN-UHFFFAOYSA-N 312.438 4.047 0 50 DIAA O=C(Nc1ccccc1)[C@@H]1[C@H](c2ccccc2)C1(Cl)Cl 4955899 LTUSKTNXBBMQAS-KBPBESRZSA-N 306.192 4.213 0 50 DIAA CCC(CC)N[C@@H](C)c1cnn(-c2ccc(F)cc2F)c1C 11932969 XOZOYXUDSMCMEM-NSHDSACASA-N 307.388 4.298 0 50 DIAA CC[C@H]1C[C@@H](NC(=O)c2ccccc2)C[C@@H](c2ccccc2C)O1 65388256 IDRKCGJTHVBENE-HBFSDRIKSA-N 323.436 4.424 0 50 DIAA CC(C)c1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1 72115823 HAXYININVCEBRK-HNNXBMFYSA-N 311.429 4.236 0 50 DIAA CCCCOC(=O)N1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1 72121615 GXWMJXIMWGMEGM-OAHLLOKOSA-N 319.380 4.166 0 50 DIAA COc1ccc(F)c(F)c1CN1CCCC[C@H]1c1ccccn1 72165657 NWWVGOFFICRGCL-INIZCTEOSA-N 318.367 4.096 0 50 DIAA Cc1cccc(OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1C 100802451 DYMXMQXDGFPJLF-UZLBHIALSA-N 315.457 4.109 0 50 DIAA Cc1ccc(O[C@@H](C)CN[C@H](C)c2nc3c(s2)CCC3)cc1 135028512 GMEWKOLCUYSVQV-UONOGXRCSA-N 316.470 4.058 0 50 DIAA O=C(Nc1ccc2cc[nH]c2c1)N[C@@H]1CCCc2ccccc21 194228817 WQVBJJMQGJTZGA-QGZVFWFLSA-N 305.381 4.367 0 50 DIAA O[C@@H]1O[C@H](c2ccccc2)[C@H](c2ccccc2)C1(Cl)Cl 1848443941 NLYQASMQWRHYBV-RRFJBIMHSA-N 309.192 4.034 0 50 DIAA CCCc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1 148962 JDDKCNFHNRZMJI-UHFFFAOYSA-N 323.421 4.410 0 50 DIAA Fc1ccccc1-c1nc(NC[C@@H]2CCCO2)c2ccccc2n1 269143 AHDGGVHLFYUQKT-ZDUSSCGKSA-N 323.371 4.027 0 50 DIAA C[C@H](Cc1ccccc1)C(=O)Nc1ccc(Br)cc1 295752 FDFZEIGWMIYYBS-GFCCVEGCSA-N 318.214 4.266 0 50 DIAA CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 1530638 RTHCYVBBDHJXIQ-MRXNPFEDSA-N 309.331 4.435 0 50 DIAA biogenic,fda CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 1696593 IRIAEXORFWYRCZ-UHFFFAOYSA-N 312.365 4.001 0 50 DIAA biogenic,in-vitro CCCOC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 2133509 INDUGCNHIQRTEA-UHFFFAOYSA-N 314.410 4.062 0 50 DIAA CCCCC(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1 2828999 CDGUXRPWNNFBOS-UHFFFAOYSA-N 310.397 4.376 0 50 DIAA CC(C)CC(=O)Nc1ccccc1Oc1ccsc1C(=O)O 12856269 GQPUFOUCLXAQOI-UHFFFAOYSA-N 319.382 4.223 0 50 DIAA COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccccc1Cl 20111829 ZMRIRHYLUWAYNE-QGZVFWFLSA-N 312.800 4.065 0 50 DIAA biogenic O=C(O)c1cc(-c2ccc(F)cc2)nn1-c1ccc(Cl)cc1 25761628 GOPLBJNTXBVVEG-UHFFFAOYSA-N 316.719 4.030 0 50 DIAA Cc1ccc(NC(=O)c2ccc(Oc3ncccn3)cc2)c(C)c1 72446659 APXQFSOVBMTQFZ-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA O=C1C[C@@H](c2ccccc2)CN1Cc1cc(C2CCCCC2)no1 95508281 XGRIVQNVRPNUQF-QGZVFWFLSA-N 324.424 4.238 0 50 DIAA C[C@H](Nc1ccc(-c2cn3c(n2)CCCC3)cc1)c1cccnc1 182924017 GFOMSUAIGBFPRU-HNNXBMFYSA-N 318.424 4.455 0 50 DIAA COc1cc(C)c(NC(=O)c2cnc(C(C)(C)C)s2)cc1F 186824695 SDBSJHRUJMCMQJ-UHFFFAOYSA-N 322.405 4.149 0 50 DIAA CO[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H](O)C[C@]4(C)CC[C@@H]32)C1 257357548 OUMKTFKBXXEGOM-NPBKEMFKSA-N 304.474 4.325 0 50 DIAA CC(C)C(=O)Nc1ccc(N[C@H](C)C[C@H]2CCCCCN2)cc1 261779662 RQXLXELYKFQCHK-CRAIPNDOSA-N 317.477 4.004 0 50 DIAA CN1CCC(CN[C@@H]2CCCc3c2sc2ccccc32)CC1 482570043 YSSBZQFPHIJQRW-QGZVFWFLSA-N 314.498 4.210 0 50 DIAA CC[C@@H]1COC(C)(C)CN1C(=O)c1cccc(Cl)c1Cl 622740765 LRBXLSYDJPDXHT-SNVBAGLBSA-N 316.228 4.023 0 50 DIAA C[C@H]1C[C@@H](C)C[C@H](NC(=O)NCCc2cccc(Cl)c2)C1 1311601271 HXYVPJJCJSKJFL-VIKVFOODSA-N 308.853 4.006 0 50 DIAA Cc1c2c(nc3ccccc13)CN([C@H](C)[C@H]1C[C@H]3CC[C@H]1C3)C2=O 2325823915 IIRJXGMJIJAIIZ-WBTNSWJXSA-N 320.436 4.324 0 50 DIAA O[C@@H](CNCc1cccc2cc(Cl)ccc12)c1ccccc1 2325842337 VHZARDGKZAQPNT-IBGZPJMESA-N 311.812 4.316 0 50 DIAA Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1NC(=O)/C=C/C(=O)O 139586 ATAPINMWSGGUOX-CMDGGOBGSA-N 317.429 4.169 0 50 DIAA CC(C)(C)c1ccc([C@@H]2CC(=O)N(c3ccccc3)C2=O)s1 289687 DMHKHKUBENAVAE-ZDUSSCGKSA-N 313.422 4.093 0 50 DIAA Cc1c(Br)cccc1NC(=O)C1C(C)(C)C1(C)C 409446 IYVFXALQMGMSJQ-UHFFFAOYSA-N 310.235 4.378 0 50 DIAA CCSc1ccccc1C(=O)Nc1cccc(NC(C)=O)c1 611398 ZCJWUGRQJLIFJR-UHFFFAOYSA-N 314.410 4.009 0 50 DIAA COc1ccccc1C(=O)Nc1ccc(Br)c(C)c1 4666336 DAJGBNVYZLWLSV-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA COc1cccc2cc(C(=O)N3c4ccccc4C[C@@H]3C)oc12 10449947 UGSRSYJDMDAICX-LBPRGKRZSA-N 307.349 4.033 0 50 DIAA CC[C@H]1CCCCN1Cc1nc(Cc2ccccc2Cl)no1 12584920 YBMLEWBAYFLSFO-AWEZNQCLSA-N 319.836 4.078 0 50 DIAA C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1ccccc1Br 13746094 WQDDVCOCULEYHJ-GHMZBOCLSA-N 311.223 4.244 0 50 DIAA CCOc1cc(OCC)cc(C(=O)Nc2cc(C)ccc2C)c1 15723556 AYVIXDYMOXJWDO-UHFFFAOYSA-N 313.397 4.353 0 50 DIAA O=c1oc2ccccc2cc1-c1csc(NCc2ccco2)n1 16225610 JVAGHILUOPNAJT-UHFFFAOYSA-N 324.361 4.122 0 50 DIAA C[C@@H](NCc1cccc(Cl)c1Cl)[C@H](O)c1ccccc1 20312697 YSZXGHITYXCDQV-BZNIZROVSA-N 310.224 4.205 0 50 DIAA Cc1noc(C)c1[C@H]1CCCN1C(=O)Nc1cccc(Cl)c1 33270512 KBRZWNPDZCCAGU-CQSZACIVSA-N 319.792 4.314 0 50 DIAA Cc1nc2ccccc2nc1CN1CCC[C@H]1c1cccs1 170126275 RSNXFQRUPPEWDO-KRWDZBQOSA-N 309.438 4.337 0 50 DIAA CC1=CC[C@H]2CN(C(=O)c3c(-c4ccccc4)noc3C)C[C@H]2C1 215006765 JHIWXANLQYCVLK-DLBZAZTESA-N 322.408 4.078 0 50 DIAA CC(=O)c1cc(CN2CCCC[C@H]2c2cccnc2)cs1 216138112 ODZUDGOMBPGABJ-INIZCTEOSA-N 300.427 4.073 0 50 DIAA Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1 221525906 MZQUELMTQIXQPL-UHFFFAOYSA-N 307.382 4.012 0 50 DIAA CC(C)(C)C1CC(C(=O)Nc2nc(C3CCOCC3)cs2)C1 333686730 BHDZIUOLFWZEFB-UHFFFAOYSA-N 322.474 4.048 0 50 DIAA Cc1ccncc1COC(=O)c1cc2cccc(Cl)c2o1 762352757 AHAFLJUYYJIWQE-UHFFFAOYSA-N 301.729 4.147 0 50 DIAA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cc(Cl)ccc3F)C[C@H]2C1 1704298776 KFTWYILECKYAEY-AZQPONJRSA-N 324.871 4.030 0 50 DIAA Cn1c(S[C@@H]2CCc3c(F)ccc(F)c32)nc2cnccc21 2325855071 GWNOJCHXVVTPIB-CQSZACIVSA-N 317.364 4.026 0 50 DIAA Cc1cccc(NC(=O)/C=C/c2ccc(Br)cc2)c1 341369 KVOJYQDFJPFQHN-JXMROGBWSA-N 316.198 4.409 0 50 DIAA O=C(O)Cc1csc(-c2cccc(Oc3ccccc3)c2)n1 2617543 MOWUHSQDLIPEDF-UHFFFAOYSA-N 311.362 4.230 0 50 DIAA COc1cccc(OC)c1OCCCOc1cc(C)cc(C)c1 2984910 YETXRIBJEZTWLV-UHFFFAOYSA-N 316.397 4.169 0 50 DIAA Cc1noc(C)c1C(=O)Nc1ccccc1Cc1ccccc1 3328562 HJLWLZYWNWXTEA-UHFFFAOYSA-N 306.365 4.135 0 50 DIAA CCNC(=S)N(Cc1ccccc1)Cc1ccccc1Cl 3997793 RZKYDBYDCBNRRI-UHFFFAOYSA-N 318.873 4.237 0 50 DIAA Cc1sc(NC(=O)C2CCCC2)nc1-c1ccc(F)cc1 5674356 DKIFITUHRDEMSE-UHFFFAOYSA-N 304.390 4.386 0 50 DIAA O=C(NCCc1cccc(Cl)c1)Nc1ccc2c(c1)CCC2 20437160 GGZSLZFHTDZRLL-UHFFFAOYSA-N 314.816 4.193 0 50 DIAA CC(C)(C)OC(=O)N1CCC2(CC1)CNc1cccc(Cl)c12 96029454 MZGLCYMRYYHOHA-UHFFFAOYSA-N 322.836 4.034 0 50 DIAA C[C@]12CC[C@@H]3[C@H](C=CC4=C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@]21CCO1 250853068 NJVFRSJSXBLKOW-WMKCGOMXSA-N 314.469 4.245 0 50 DIAA biogenic CC(C)c1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 344356232 MOCMUAGXKWCHKG-UHFFFAOYSA-N 315.442 4.153 0 50 DIAA Cc1cccc(C)c1[C@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 659337097 PBEQNFHYLHROGF-RTBURBONSA-N 322.452 4.057 0 50 DIAA Cc1cnn(C2CCCC2)c1NC(=O)c1ccc(C)n1C(F)F 1529178193 KGKWNQIKXLCLKT-UHFFFAOYSA-N 322.359 4.064 0 50 DIAA Cc1cc(Oc2ccc(-c3n[nH]c(=N)s3)cc2)ccc1Cl 1857800843 WADMRWIGWSVNSH-UHFFFAOYSA-N 317.801 4.372 0 50 DIAA COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C)c1C 48798 SGDSXQHGEBFRLT-UHFFFAOYSA-N 323.801 4.057 0 50 DIAA O=C(CCSc1ccccc1)NCc1ccc(Cl)cc1 453544 RSURLWBXBSXQEP-UHFFFAOYSA-N 305.830 4.139 0 50 DIAA Cc1nc2ccccc2n1C(=O)/C=C/c1c(F)cccc1Cl 4884450 WZQLANQRJJJDHR-MDZDMXLPSA-N 314.747 4.491 0 50 DIAA CC(C)=CCC[C@@H](C)CN1CCN(c2ccccc2F)CC1 4981100 QDQLEXKTZREFBL-QGZVFWFLSA-N 304.453 4.330 0 50 DIAA COc1ccc([C@@H](C)NC(=O)Nc2ccc(Cl)cc2F)cc1 20551161 KNCMMYQZDLBEBR-SNVBAGLBSA-N 322.767 4.370 0 50 DIAA CNCCCn1cnc(-c2ccccc2)c1-c1cc(C)c(C)o1 67691491 LKNWXDFQCSXCRK-UHFFFAOYSA-N 309.413 4.036 0 50 DIAA CN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2 100036536 GIJXKZJWITVLHI-PMOLBWCYSA-N 307.437 4.418 0 50 DIAA fda O=C(c1cncc(-c2ccccc2)c1)N1CCC[C@@H]1c1ccco1 130785539 LIBIRGSNSSKZCG-GOSISDBHSA-N 318.376 4.319 0 50 DIAA FC(F)(F)c1ccc(CN(Cc2cscn2)C2CC2)cc1 193679270 FOIQYAPGGWHLBV-UHFFFAOYSA-N 312.360 4.327 0 50 DIAA Cc1c(CN[C@H](C)CC(C)(C)c2ccccc2)cc(C#N)n1C 237603637 DMSMKWSWZXBANX-OAHLLOKOSA-N 309.457 4.051 0 50 DIAA C(=C/c1ccccc1)\CN1CCC[C@@H]1c1cccc2c1OCCO2 303123350 AKOJLKHENPSTPZ-NTPDMAOXSA-N 321.420 4.308 0 50 DIAA Clc1ccc([C@H](NCc2nnc(C3CC3)s2)C2CC2)cc1 450665112 VOPVTNBXBGVXHL-OAHLLOKOSA-N 319.861 4.310 0 50 DIAA Cc1nc(C)c([C@@H](C)N(C)Cc2cc(O)ccc2Cl)s1 625156192 VSRAPOCHTFIHRN-SNVBAGLBSA-N 310.850 4.312 0 50 DIAA Fc1cccc(-c2ccc(-c3cn[nH]c3)cc2)c1OC(F)F 1875248618 BAZGNKULUXEXSB-UHFFFAOYSA-N 304.271 4.484 0 50 DIAA O=C(OCc1cc2ccncc2s1)[C@H]1CCC[C@@H](CF)C1 2325790797 LZRNGRNMLBYQIQ-YPMHNXCESA-N 307.390 4.115 0 50 DIAA CC(C)(Cc1ccc(O)cc1)NC(=O)SCc1ccccc1 85158 HHBAZOKZAMEOPL-UHFFFAOYSA-N 315.438 4.356 0 50 DIAA Cc1ccc2c(c1)[C@@H](c1ccccc1C(F)(F)F)CC(=O)N2 97974 KFNGBKOFSDKPTK-GFCCVEGCSA-N 305.299 4.488 0 50 DIAA Cc1c(Br)cc(C(=O)NC2CCCCC2)c(C)c1C 468141 DIQAXSYTRUBCEE-UHFFFAOYSA-N 324.262 4.437 0 50 DIAA CCc1cc2c(C)cc(=O)oc2cc1OCc1ccc(OC)cc1 488950 GQGMJDFUFGOADJ-UHFFFAOYSA-N 324.376 4.251 0 50 DIAA biogenic O=Cc1ccc(SCCSc2ccc(C=O)s2)s1 2090299 LNBYVCIUQGFERF-UHFFFAOYSA-N 314.478 4.319 0 50 DIAA biogenic COc1ccc(C=O)cc1COc1ccc(Cl)cc1Cl 2573199 BGEZKPYVFALTSV-UHFFFAOYSA-N 311.164 4.394 0 50 DIAA Cc1cc(Cl)ccc1OCCCC(=O)NC1CCCCC1 2742066 BEBAEEOSEZLCJN-UHFFFAOYSA-N 309.837 4.256 0 50 DIAA Oc1cccc([C@@H]2CC(c3ccncc3)=NN2c2ccccc2)c1 4567013 KCGAOYONNBACJZ-FQEVSTJZSA-N 315.376 4.143 0 50 DIAA Cc1ccc(C(O)(c2ccc(C)cc2)c2ccccc2N)cc1 4624032 JIYYWAUNYNSVSG-UHFFFAOYSA-N 303.405 4.170 0 50 DIAA Fc1ccc(-c2ccc(CNC[C@@H]3CCCO3)o2)cc1Cl 7539752 DPKNHUCDSILKCY-LBPRGKRZSA-N 309.768 4.008 0 50 DIAA C[C@@H]1CO[P@@](=O)([C@H](NCc2ccccc2)c2ccccc2)O1 42378165 PDLSNYZPQRGGCF-UVQUFPMPSA-N 317.325 4.103 0 50 DIAA Cc1nnc(-c2cccc(CCCOCc3ccccc3)c2)o1 91603836 FIDWFSIVGOGUDY-UHFFFAOYSA-N 308.381 4.194 0 50 DIAA CCCCCC[Sn](CC)(CC)OC(C)=O 169808433 RMITYDLNURSTLR-UHFFFAOYSA-M 321.049 4.115 0 50 DIAA Cc1ccc([C@H]2CCCCN2C(=O)c2cc(C3CC3)on2)cc1 173014467 HJHWUUPSVIOHGU-QGZVFWFLSA-N 310.397 4.228 0 50 DIAA CCc1nnc(CSc2cc(C(C)(C)C)ccc2C)n1C 252532877 FJSKBZQUGUCKKG-UHFFFAOYSA-N 303.475 4.276 0 50 DIAA COC1(C)CCN(C(=O)c2cscc2-c2ccccc2)CC1 355476297 YJYAEIXUYWTCOY-UHFFFAOYSA-N 315.438 4.056 0 50 DIAA C[C@H]1CCCC[C@H]1Nc1ncnc2ccc(Br)cc12 140122 ZFIWOVALGLWODT-GXFFZTMASA-N 320.234 4.383 0 50 DIAA COc1ccc(NC(=O)c2cccc3ccccc23)cc1OC 298906 XLKKBTYXIQCKQS-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA Cc1sc2nc(-c3ccc(OC(C)C)cc3)[nH]c(=O)c2c1C 441355 VMQWKCPDVGUWEZ-UHFFFAOYSA-N 314.410 4.056 0 50 DIAA COc1ccccc1O[C@H](C)C(=O)Nc1cccc(Cl)c1C 459025 IQJIQNMQMSHISG-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA CC(C)Oc1cccc(C(=O)Nc2ccccc2N2CCCC2)c1 569787 TXMAZYSEFNPASB-UHFFFAOYSA-N 324.424 4.326 0 50 DIAA CCc1ccc(OCC(=O)Nc2cccc3c2CCCC3)cc1 859100 PTGPGXILIUGRHE-UHFFFAOYSA-N 309.409 4.145 0 50 DIAA O=C(NC1CCCC1)c1cc(-c2ccco2)nc2ccccc12 1200616 SLNOPYHCZBDEDH-UHFFFAOYSA-N 306.365 4.167 0 50 DIAA CC(=O)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 1206715 WSWRXGRWRLUPBD-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA CC(=O)[C@@H](Cc1c(F)cccc1Cl)C(=O)c1ccccc1 1392565 XVHGTAGUTNSKIF-CYBMUJFWSA-N 304.748 4.110 0 50 DIAA Clc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 2074828 KZEWVENYWPSSOZ-UHFFFAOYSA-N 304.802 4.387 0 50 DIAA COc1ccc(OCCCOc2ccccc2OC(C)C)cc1 2985008 GKYKNUVEZXSODT-UHFFFAOYSA-N 316.397 4.330 0 50 DIAA CC[C@H](C)c1ccc(NC(=S)N2C[C@@H](C)O[C@H](C)C2)cc1 4999024 SBAVNJRBLYVRCF-BFHYXJOUSA-N 306.475 4.006 0 50 DIAA CSc1ccccc1NC(=O)c1ccccc1Br 6561160 YWQXEKXVWYFUEE-UHFFFAOYSA-N 322.227 4.423 0 50 DIAA CC[C@H]1CCc2sc(C(=O)Nc3nc(C)cs3)cc2C1 10554454 PRKJMECHFQEJRF-JTQLQIEISA-N 306.456 4.280 0 50 DIAA CC(C)(C)[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cc[nH]n1 12203476 MSJCBMHSNXXUPS-SFHVURJKSA-N 308.429 4.037 0 50 DIAA COc1ccc(-c2n[nH]c(C)c2-c2ccc(Cl)cc2)c(O)c1 13126250 GOFMZYXSJNCELR-UHFFFAOYSA-N 314.772 4.420 0 50 DIAA Oc1nc(/C=C/c2ccccc2Cl)cc(C(F)(F)F)n1 16475527 LDFGNWZKYZZUNW-AATRIKPKSA-N 300.667 4.025 0 50 DIAA Cc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)c(C)c1 16606649 HOYMMALPDVVFLT-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA CC(C)c1nccn1[C@@H](C)c1nc(C2CC2)nn1-c1ccccc1 65408612 NWQWXLYSFDAYMV-AWEZNQCLSA-N 321.428 4.074 0 50 DIAA c1ccc([C@@H]2CCCN2Cc2cncn2C2CCCCC2)nc1 72156182 NYICGRMPXPJVQQ-IBGZPJMESA-N 310.445 4.120 0 50 DIAA CCC(=O)c1ccc(O[C@H](C)c2noc(-c3ccccc3)n2)cc1 170616298 YAZSOHXVWHPKIZ-CYBMUJFWSA-N 322.364 4.469 0 50 DIAA COc1ccc([C@H](C)NCc2cccc3[nH]ccc23)c(C)c1OC 288371645 FEFGOKMYSVXPKJ-AWEZNQCLSA-N 324.424 4.344 0 50 DIAA Cc1nn(C(C)C)cc1CN[C@@H]1CCc2sc(Cl)cc21 352468558 ZKYQAGPWVHRGGN-CYBMUJFWSA-N 309.866 4.264 0 50 DIAA Cc1nc2c(C)cc(-c3cccc([C@@H](C)N4CCCC4)c3)cn2n1 426690726 RQZKVHYUZKJZOP-OAHLLOKOSA-N 320.440 4.170 0 50 DIAA COc1ccccc1[C@@H](C)NC(=O)[C@]1(C)CCCc2ccccc21 497813976 XNARRNLTPIYXAV-QVKFZJNVSA-N 323.436 4.167 0 50 DIAA COc1ccc(NCc2nc(C3CCC3)no2)c2ccccc12 871841672 JXZJXAQCYQBHFZ-UHFFFAOYSA-N 309.369 4.111 0 50 DIAA Cc1cc(C(=O)N2CC[C@H](C3CCCC3)C2)c(C)n1CC1CC1 1639524009 NODXKZXGWZFFHT-SFHVURJKSA-N 314.473 4.167 0 50 DIAA CN1CCC(N(C)Cc2ccc(-c3cccc(Cl)c3)o2)CC1 212764 MEVNJRISPLBYAB-UHFFFAOYSA-N 318.848 4.126 0 50 DIAA COC(=O)c1cc2cc(NC(=O)c3cccs3)ccc2s1 1392861 GSSGIHAKGHVUHB-UHFFFAOYSA-N 317.391 4.002 0 50 DIAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCC1 2760112 XKRXSPPIYOXKQJ-UHFFFAOYSA-N 309.431 4.177 0 50 DIAA C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)[N+](=O)[O-] 4567670 ACZSPAANHDWMBP-CMDGGOBGSA-N 308.131 4.347 0 50 DIAA CCCCc1c(-c2ccccc2)ncn1[C@H](C)Cc1cnccn1 65385465 QDCKZEWWWFWNQG-MRXNPFEDSA-N 320.440 4.486 0 50 DIAA CC[C@H](c1cccnc1)N(C)Cc1ccc(C(F)(F)F)nc1 65407265 MSCNVCFSCAQEPF-CQSZACIVSA-N 309.335 4.079 0 50 DIAA CSc1ccc(-c2nccn2[C@@H](C)Cc2ccncc2)cc1 72431893 XCHWSMUCWFOPHK-AWEZNQCLSA-N 309.438 4.471 0 50 DIAA CC(C)(C)C1CCC(CN[C@@H](Cc2ccccc2)C(=O)O)CC1 170612728 OCYFIDNYVBZYQN-ABHNRTSZSA-N 317.473 4.124 0 50 DIAA CC[C@H](c1ccccc1)[S@](=O)Cc1ncc(C)c(OC)c1C 170615919 JTOBSJIPDDZKNT-VGOFRKELSA-N 317.454 4.107 0 50 DIAA C[C@H](Sc1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 239297066 DRMVBDRUIKPZNG-RSUWNVLCSA-N 309.450 4.247 0 50 DIAA CCCOc1cccc(CSc2nnc(NC3CC3)s2)c1 242140842 WPTCRCVOISGZFZ-UHFFFAOYSA-N 321.471 4.194 0 50 DIAA Cc1c(C(=O)N2CCCC[C@H]3CCCC[C@H]32)cnn1CC(C)C 252571016 XOFLJDLQCLNHCE-SJLPKXTDSA-N 317.477 4.032 0 50 DIAA C[C@H](CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)c1cccc(Cl)c1 263457160 BADSTPLBNYRNMS-IRWJRLHMSA-N 321.848 4.161 0 50 DIAA CC(=O)c1ccc(C(F)(F)F)c(Cl)c1Br 263623206 FQFLWMFLIDELTR-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA CO[C@@H](C)c1ccc(-c2nc3cc(C)ccc3cc2CO)cc1 426552345 OXBWNKNIFZFKFF-AWEZNQCLSA-N 307.393 4.410 0 50 DIAA Cc1ccc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cc1 388858 XJWXFYXEKOOLMF-UHFFFAOYSA-N 319.191 4.060 0 50 DIAA Cc1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1 1095007 NZOLCCWZUVRNGS-UHFFFAOYSA-N 301.293 4.114 0 50 DIAA Cc1ccc(NC(=O)c2cc(Br)ccc2F)c(C)c1 4541904 FVDNDXOBOAIRNH-UHFFFAOYSA-N 322.177 4.457 0 50 DIAA O=C(COc1c(Cl)cccc1Cl)Nc1ccc(F)cc1 4542102 ZOXZYVZNNBBCHR-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)c1sc2ncccc2c1N 10010112 JCMXLUVETNAFMF-UHFFFAOYSA-N 317.801 4.093 0 50 DIAA COc1ccc2cc(C(=O)[C@H]3CCCN(CC4CC4)C3)ccc2c1 12466812 FRZXPZFVZUQQHN-IBGZPJMESA-N 323.436 4.153 0 50 DIAA CC(=O)O[C@H](CC=C(C)C)c1coc(-c2cc(O)ccc2O)c1 13432847 IMZVJDUASUPZQK-QGZVFWFLSA-N 316.353 4.318 0 50 DIAA biogenic,in-vitro O=C1CCCC[C@H]1CN(Cc1ccccc1)Cc1ccccc1 65740112 BPJYFURCEKLWFQ-FQEVSTJZSA-N 307.437 4.448 0 50 DIAA in-vitro COc1ccccc1Oc1ccc(NC(=O)c2ncoc2C)cc1 128114832 AFHKRWYYULJGRA-UHFFFAOYSA-N 324.336 4.036 0 50 DIAA C[C@@H]1C[C@H]1c1ccc(CCC(=O)N2CCC[C@H]2c2ccncc2)o1 240902779 IVHMECNKSYWAPK-OLMNPRSZSA-N 324.424 4.094 0 50 DIAA Cc1cccc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)c1 244647024 GTOXLWVKYOYTEF-LEWJYISDSA-N 312.501 4.224 0 50 DIAA c1cc(CN2CCCC[C@@H]2c2nnc(C3CCC3)o2)cs1 286167613 IORQCMBZTQAQNE-CQSZACIVSA-N 303.431 4.126 0 50 DIAA Cc1cccc2c(C(=O)N[C@H](c3ccccn3)C3CC3)coc12 928614686 PPQAUPVXLLVMBT-KRWDZBQOSA-N 306.365 4.017 0 50 DIAA CCC(=O)[C@@H]1CCCN(Cc2cccc(F)c2C(F)(F)F)C1 1772700212 VLOIUJSZBBHJIZ-LLVKDONJSA-N 317.326 4.036 0 50 DIAA c1ccc(CCN(CC2[C@@H]3CCCCC[C@@H]23)[C@H]2CCOC2)cc1 2325786561 XPUXSJFVJBNCTJ-XUVXKRRUSA-N 313.485 4.146 0 50 DIAA Cc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1F 38912 KWOUKRWXAPOMHD-UHFFFAOYSA-N 309.340 4.305 0 50 DIAA O=c1c2ccccc2nc(-c2cccs2)n1Cc1ccccc1 83796 PEKUAUHUSFSUTB-UHFFFAOYSA-N 318.401 4.173 0 50 DIAA Cc1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1C 305094 OUHCBIATBUUDPO-UHFFFAOYSA-N 318.873 4.486 0 50 DIAA Cc1ccc(C)c(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)c1 325402 FHGXBFMPPIFOTQ-YBEGLDIGSA-N 311.768 4.301 0 50 DIAA CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(F)c2)cc1 505743 FHVGZBBUZSGCMU-ZDUSSCGKSA-N 301.361 4.357 0 50 DIAA Cc1c(OCc2cccc(F)c2)ccc2c3c(c(=O)oc12)CCC3 859617 OCTDOKZKWROSNE-UHFFFAOYSA-N 324.351 4.308 0 50 DIAA C[n+]1ccn2c3c(c4cc(C5CCCCC5)ccc42)CCCc31 978413 QQSYMWNHDZOJQD-UHFFFAOYSA-N 305.445 4.453 0 50 DIAA Cc1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)cc1 1032082 CZBPYWHNBKVBMC-UHFFFAOYSA-N 305.333 4.071 0 50 DIAA Cc1ccc(/C=C/NC(=O)NCc2cccc(Cl)c2)cc1 1388869 HNULIOCQOZNLQO-MDZDMXLPSA-N 300.789 4.119 0 50 DIAA Cc1cccc(CSc2nnc(-c3cccc(C)c3)n2C)c1 2358783 MQNXXNOTCOIABN-UHFFFAOYSA-N 309.438 4.391 0 50 DIAA CC[C@H](C)NCCOCCOc1ccc(Cl)c2ccccc12 2825195 DCMLHASVCBLPNN-AWEZNQCLSA-N 321.848 4.277 0 50 DIAA Cc1ccc(NC(=O)CSCc2ccc(F)cc2)c(C)c1 2884594 ZGRKRZQLDXRINA-UHFFFAOYSA-N 303.402 4.314 0 50 DIAA CCOc1ccccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 3472855 LTHULEDOLKDKOY-GFCCVEGCSA-N 319.788 4.145 0 50 DIAA Cc1cc(OCc2ccc(F)cc2)c2c3c(c(=O)oc2c1)CCC3 4086355 FBTPVUWGGJSYAW-UHFFFAOYSA-N 324.351 4.308 0 50 DIAA CC1CCN(C2CCN(Cc3cccc(Cl)c3)CC2)CC1 4745823 ZKRZODUALCDBEY-UHFFFAOYSA-N 306.881 4.036 0 50 DIAA CCOc1ccc([C@@H](C)NC(=O)Nc2ccccc2F)cc1 6726507 CORRFLZIZILCFN-GFCCVEGCSA-N 302.349 4.107 0 50 DIAA O=C(c1cccc(F)c1)N1CCC[C@H]1c1ccccc1Cl 36620924 JHEOXUNIERIJJR-INIZCTEOSA-N 303.764 4.456 0 50 DIAA COc1c(Cl)cc(Cl)cc1CNCc1cccs1 55561876 AIYYCTIRIUFLLA-UHFFFAOYSA-N 302.226 4.353 0 50 DIAA Cc1cccc(NC(=O)c2cccc(Oc3ccc(C)nn3)c2)c1 72442034 ZOLSPODCAAIESR-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA Nc1ccnc2ccc(-c3cc(OC(F)(F)F)ccc3O)cc12 1772815610 WGRKYTNVRHLEHB-UHFFFAOYSA-N 320.270 4.088 0 50 DIAA Oc1cccc([C@@H]2CCN(C/C=C/c3ccc(F)c(F)c3)C2)c1 2325870115 KJPULMUZRCKWLF-WOMSROEHSA-N 315.363 4.173 0 50 DIAA Brc1ccccc1-c1nnc(-c2ccccc2)o1 156662 LXTOVESBFFREMZ-UHFFFAOYSA-N 301.143 4.166 0 50 DIAA CC1(C)C(=O)C2(CCCCC2)C(=O)O[C@@H]1/C=C/c1ccccc1 194801 JDCIBUHMPXHPAP-LPQFERQCSA-N 312.409 4.171 0 50 DIAA biogenic CC(C)Oc1ccc(C(=O)Nc2nc3ccccc3s2)cc1 359392 NQWFLMVHFIXZCB-UHFFFAOYSA-N 312.394 4.336 0 50 DIAA COc1ccc(Cl)cc1NC(=O)Nc1cc(F)ccc1C 609961 WOUUKMBVJYRWIM-UHFFFAOYSA-N 308.740 4.440 0 50 DIAA COc1ccc(Cl)cc1-c1noc(-c2cccc(C)c2)n1 6702576 OTWOSLYRVULUBQ-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA O=C(Nc1nnc(-c2cccs2)s1)Nc1ccccc1F 8766990 ZDZPDEJRDDFHQW-UHFFFAOYSA-N 320.374 4.050 0 50 DIAA COC(=O)c1cncc(-c2ccc(OCc3ccccc3)cc2)c1 16948051 BBWKUKXGNIVCGS-UHFFFAOYSA-N 319.360 4.114 0 50 DIAA CC1CCC(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)CC1 19771302 YTLAGVUSFRKDFA-UHFFFAOYSA-N 316.533 4.007 0 50 DIAA O=C(Nc1ccc(Cl)cc1F)N1CCCc2ccccc21 20533670 WZBSSHRREUOKDW-UHFFFAOYSA-N 304.752 4.464 0 50 DIAA COc1ccc(CCC(=O)N2CCC[C@H]2c2ccc(C)cc2)cc1 36620340 MDOGLEZBQQXQCL-FQEVSTJZSA-N 323.436 4.300 0 50 DIAA O=C(c1cc(F)cc(Cl)c1)c1ccccc1Br 43210050 NONWXIULIGQOCC-UHFFFAOYSA-N 313.553 4.473 0 50 DIAA CO[C@@H](C)c1ccc(-c2ccc(CN3CCCCC3)cn2)cc1 65384185 BSQIXCXZCLICNI-INIZCTEOSA-N 310.441 4.442 0 50 DIAA Oc1cccc2c1CC[C@@H]2NCc1ccn(Cc2ccccc2)c1 125061817 CUCLUXUIVSVJSI-FQEVSTJZSA-N 318.420 4.019 0 50 DIAA Cc1ccc([C@@H]2CCCCN2C(=O)c2cc(C3CC3)on2)cc1 173014460 HJHWUUPSVIOHGU-KRWDZBQOSA-N 310.397 4.228 0 50 DIAA COCCC[C@@H](C)C(=O)N1CCC[C@@H]1c1cccc(C)c1C 182027884 XMNNVZGQCDBLKU-CRAIPNDOSA-N 303.446 4.030 0 50 DIAA CN(Cc1ccncc1)Cc1cccc(OCc2ccccc2)c1 183741521 XJFMCIXDAHXAJK-UHFFFAOYSA-N 318.420 4.293 0 50 DIAA COc1cccc([C@H]2CCCN2Cc2csc(C(C)=O)c2)c1 215424628 XMNHSHDHAYZHJK-QGZVFWFLSA-N 315.438 4.296 0 50 DIAA O[C@]12O[C@@]34CCCC[C@@H]3C[C@@]13CCC[C@H]2C[C@H]1CCCC[C@@]13O4 252693871 GMYSGDXPXKUMOX-RCGQGYBOSA-N 318.457 4.131 0 50 DIAA biogenic ClC(Cl)(Cl)c1nc(-c2cnc3ccccc3c2)no1 526056008 TUYJRTPYVKPOHU-UHFFFAOYSA-N 314.559 4.112 0 50 DIAA CCCC[C@H](NC(=O)Cc1cc(F)ccc1C)c1cccnc1 822830957 ZVEGYTIPCXCEMW-SFHVURJKSA-N 314.404 4.119 0 50 DIAA C[C@H]1CCC(=O)N1c1cccc(NC(=O)CC2CCCCC2)c1 828065413 OJJPDEXIWYBHLM-AWEZNQCLSA-N 314.429 4.111 0 50 DIAA CCCN1CCC[C@H](n2ccnc2-c2ccc(Cl)s2)C1 1857673726 SQNCXVGWTCFTAI-LBPRGKRZSA-N 309.866 4.312 0 50 DIAA c1ccc(CNCc2ccc(-c3cccc4nonc34)cc2)cc1 1875337165 PGVHWDXIWFJDBW-UHFFFAOYSA-N 315.376 4.180 0 50 DIAA Cc1cc(Br)ccc1NC(=O)/C=C/c1ccco1 310080 AXZXWAOZMSZXRO-FNORWQNLSA-N 306.159 4.002 0 50 DIAA COc1ccc(CCCC(=O)Nc2ccc(F)cc2)cc1C 366322 ZKEZPMAIAYLAMT-UHFFFAOYSA-N 301.361 4.104 0 50 DIAA CCOC(=O)N[C@H](c1ccccc1F)[C@H]1CCCCCCC1=O 1394474 VWADWCHWRONRRC-WMLDXEAASA-N 321.392 4.152 0 50 DIAA C[C@@H](Oc1ccc(-c2ccccc2)c(F)c1)c1ccnc(N)n1 2597295 BVYRKAQWNQTLLA-GFCCVEGCSA-N 309.344 4.005 0 50 DIAA O=C(NC(=O)c1cccc2ccccc12)Nc1ccccc1Cl 3106200 DIAVMNRLOLZOPN-UHFFFAOYSA-N 324.767 4.455 0 50 DIAA COC(=O)CCCCCCCC1CCC(CC(=O)OC)CC1 4557318 SBVXMFWROOMEDZ-UHFFFAOYSA-N 312.450 4.260 0 50 DIAA CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1 13330127 FELFCXNYILITQS-MRXNPFEDSA-N 323.845 4.078 0 50 DIAA O[C@@H](CNCc1ccc(-c2ccccc2)cc1)c1ccccc1 19691225 CESGBQSBLXNVKX-NRFANRHFSA-N 303.405 4.177 0 50 DIAA COC(=O)c1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1 33559047 VMVSLTJQRCVAOL-UHFFFAOYSA-N 321.163 4.323 0 50 DIAA CO[C@@H](C)c1cccc(-c2ncccc2C(=O)N2CCCCC2)c1 97759496 ILRWNDDKRKBHKS-HNNXBMFYSA-N 324.424 4.082 0 50 DIAA Cc1nccnc1[C@H](C)Nc1ccc2c(c1)nc(C(C)(C)C)n2C 188430335 XWYQWNCXKXRFNG-ZDUSSCGKSA-N 323.444 4.142 0 50 DIAA Cc1nc2c(n1[C@H]1CCN([C@H](C)c3ccccc3)C1)CCCC2 225430916 QQRZSKBVCSKMCD-QAPCUYQASA-N 309.457 4.078 0 50 DIAA CC(C)[C@@H]1CCCN(C(=O)c2cc(Cl)cc3cccnc23)C1 474393131 FESYDQAWYNKDES-CQSZACIVSA-N 316.832 4.396 0 50 DIAA CCOc1cc(CC[C@@H](C)O)ccc1OCC1(C)CC(C)C1 1875357827 YGGVMDPAJZCIPJ-XAUUPUKJSA-N 306.446 4.214 0 50 DIAA COc1ccc(NC(=O)c2ccc(-c3ccncc3C)s2)cc1 2325738521 RSAWIPTUWLEERA-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA C[C@@](O)(CCNCc1ccc2c(c1)CCCC2)C1CCCCC1 2325841587 AOVYHECYAINQSH-OAQYLSRUSA-N 315.501 4.376 0 50 DIAA O=C(COc1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O 143180 DALCCBWGOQFOMO-UHFFFAOYSA-N 320.344 4.027 0 50 DIAA O=C(O)c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 199567 YWWYRZVHAKUVLG-UHFFFAOYSA-N 317.344 4.304 0 50 DIAA CC(=O)Nc1ccc(NC(=O)Nc2cc(Cl)ccc2C)cc1 397528 VFXQWXIPTGZQMF-UHFFFAOYSA-N 317.776 4.251 0 50 DIAA Cc1cccc(Nc2nc(-c3sc(C)nc3C)cs2)n1 612414 DMJRMANVMOMFLW-UHFFFAOYSA-N 302.428 4.330 0 50 DIAA CCCc1ccc(-c2nc(Cc3ccc(OC)cc3)no2)cc1 1205303 OJKWSBORQJSDRA-UHFFFAOYSA-N 308.381 4.289 0 50 DIAA CCc1cc2c(=O)c(-c3ccccc3)c(C)oc2cc1OC(C)=O 2390830 KQFWIASQVVPNCQ-UHFFFAOYSA-N 322.360 4.256 0 50 DIAA O=C(Nc1ccccc1)Nc1ccc(CN2CCCCC2)cc1 6742148 OWPAIZMFMXGFGF-UHFFFAOYSA-N 309.413 4.317 0 50 DIAA Fc1cccnc1N[C@H]1CCCc2nc(-c3ccccc3)ncc21 91289600 RTQXXAFSEGCDCX-KRWDZBQOSA-N 320.371 4.167 0 50 DIAA Cc1n[nH]cc1CNc1nc2ccccc2n1C1CCCCC1 124024706 ZDVKAXMLYCQONP-UHFFFAOYSA-N 309.417 4.185 0 50 DIAA CCn1cc(CCN2Cc3ccccc3-c3ccccc3C2)cn1 170607407 ZUFDQYMIAONWEZ-UHFFFAOYSA-N 317.436 4.128 0 50 DIAA O=C(O)c1ccc(Br)cc1SCc1ccccc1 228029495 WVCXSDRFLZSIFQ-UHFFFAOYSA-N 323.211 4.440 0 50 DIAA CC(C)=C[C@@H]1[C@H](C(=O)N(C2CC2)[C@@H](C)c2ccccn2)C1(C)C 229758889 GBYASDUHXQUVPI-YXJHDRRASA-N 312.457 4.372 0 50 DIAA CCC(C)(C)C1CCC(NC(=O)[C@H]2C[C@H](C)O[C@H](C)C2)CC1 241810027 SCNFPCFNMYBSPS-FWTFNCGHSA-N 309.494 4.301 0 50 DIAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1ccccc1C(F)(F)F 245225082 MFSJUFSYVADZBZ-WPICNTAQSA-N 323.358 4.260 0 50 DIAA C[C@H](Oc1ccccc1Cl)c1nc(-c2ccc(O)cc2)no1 436767071 DWXZXKQCGDSPBR-JTQLQIEISA-N 316.744 4.236 0 50 DIAA Cc1cc(Cc2noc([C@@H]3CC[C@@H](c4ccccc4)C3)n2)no1 858703385 WZTPLVGSFXHXRB-HUUCEWRRSA-N 309.369 4.008 0 50 DIAA CC(=O)c1c(C)oc(C)c1CSc1ccccc1C(=O)O 330906 ISDXDMGJXBSORX-UHFFFAOYSA-N 304.367 4.090 0 50 DIAA Cc1cc(OCC(=O)Nc2ccccc2Cl)ccc1Cl 455410 DZBMVLHMWQWTBP-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA CCc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1 1227524 NOMWNDREPWZDTC-UHFFFAOYSA-N 308.469 4.188 0 50 DIAA O=C(NCCOc1ccccc1-c1ccccc1)c1cccs1 2863249 NUTKGRQSKBMOAP-UHFFFAOYSA-N 323.417 4.224 0 50 DIAA CC(=O)c1cccc(OCCCCN2C[C@H](C)C[C@@H](C)C2)c1 4842763 HXBFXVRDQYUEQL-HZPDHXFCSA-N 303.446 4.026 0 50 DIAA Cn1nc(C(F)(F)F)c(CNc2ccc(Cl)cc2)c1Cl 5886613 WEUDYKQEQHVJRW-UHFFFAOYSA-N 324.133 4.358 0 50 DIAA Cc1ccc(N[C@@H]2CCCN(C(=O)CCC3(C)CC3)C2)cc1C 12319584 VGIHVCVUVDWHOW-GOSISDBHSA-N 314.473 4.287 0 50 DIAA CCOC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1 15836893 HXSNKRPMKUEKKO-YPKPFQOOSA-N 318.376 4.116 0 50 DIAA c1ccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 17729198 YGXFMZLEGMXFKD-UHFFFAOYSA-N 310.378 4.325 0 50 DIAA c1cncc(-c2nccn2-c2ccc(OCc3ccco3)cc2)c1 67855066 SHWWHTRJZNMIKF-UHFFFAOYSA-N 317.348 4.106 0 50 DIAA FC(F)Oc1ccccc1CN1CCCC[C@H]1c1ccccn1 216028110 JRMYTIZNFUTRLX-INIZCTEOSA-N 318.367 4.410 0 50 DIAA Cc1ccc(C(=O)N2CCc3ccc(F)cc3[C@H]2C)n1C(F)F 299802749 ONMXWJVDWBVVJY-LLVKDONJSA-N 322.330 4.090 0 50 DIAA Oc1cccc(CNC[C@H](c2ccccc2)C2CC2)c1Cl 645181696 ADTDIZIFVJXLII-MRXNPFEDSA-N 301.817 4.329 0 50 DIAA Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 653216478 UZPKCYJBZNCFTI-UHFFFAOYSA-N 313.376 4.069 0 50 DIAA Cc1ccc(NC(=O)N2CC[C@H](C)C3(CCCCC3)C2)cn1 680908661 OBGGONRVVQORQL-AWEZNQCLSA-N 301.434 4.214 0 50 DIAA CNc1ccc(C(=O)N(C)c2ccc(-c3ccccc3)cc2)nc1 1465541704 PZNLJHMITUAVTK-UHFFFAOYSA-N 317.392 4.067 0 50 DIAA c1ccc(C2=N[C@H](c3ccccc3)[N@@]3C[C@@]23c2ccccc2)cc1 1857795337 WBGPXLGRLVZYHL-WMTXJRDZSA-N 310.400 4.399 0 50 DIAA CC(C)CN(C(=O)c1cc(C(C)(C)C)on1)C1CCCCC1 1875255911 NFGPPXLFTXXEOY-UHFFFAOYSA-N 306.450 4.403 0 50 DIAA CC(=O)Oc1ccc2occ(C(=O)c3ccc(Cl)cc3)c2c1 54870 ZUHGTQRQPRHKQA-UHFFFAOYSA-N 314.724 4.243 0 50 DIAA O=C(O[C@@H]1CCC[C@@H](OC(=O)c2ccccc2)C1)c1ccccc1 400534 LUHWFDHJAVCJAJ-QZTJIDSGSA-N 324.376 4.012 0 50 DIAA CCCCOc1ccc(CNC[C@H]2CCOC(C)(C)C2)cc1 4181404 YDHKFRBGUOGGQN-KRWDZBQOSA-N 305.462 4.160 0 50 DIAA O=C(c1ccco1)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 12197682 GUNATLWNHVSIDI-ZDUSSCGKSA-N 319.351 4.043 0 50 DIAA Cc1oc(-c2ccc(F)cc2F)nc1CN1C[C@@H]2CCC[C@H]1C2 12298179 FDFUSNHLFFVFAF-OCCSQVGLSA-N 318.367 4.303 0 50 DIAA CCC1=C(C)/C(=C/c2[nH]c(COC)c(CC)c2C)N=C1COC 13203361 SJKCNHCNVQVXMV-MFOYZWKCSA-N 316.445 4.200 0 50 DIAA O=C(c1cc(C2CC2)on1)N1CCC[C@H]1c1ccc(Cl)cc1 21790770 BZBWVIUWTNBXCM-HNNXBMFYSA-N 316.788 4.183 0 50 DIAA Cn1ccc(-c2cccc(-c3ccc(C(F)(F)F)cn3)c2)n1 23369372 IHSLYKPCPKITBP-UHFFFAOYSA-N 303.287 4.168 0 50 DIAA OCCCn1cnc(-c2ccccc2)c1-c1ccc2occc2c1 65407005 NRRXQVSMDMVKQP-UHFFFAOYSA-N 318.376 4.346 0 50 DIAA CC(C)Oc1ccc(-c2cccc([C@@H](C)N3CCCC3)c2)nn1 97295094 UNNWBAVBXVNZGZ-OAHLLOKOSA-N 311.429 4.088 0 50 DIAA C[C@H](CCNc1cccc(C[S@](C)=O)c1)c1ccccc1 194158276 KSZOQZODLVGVSG-VFNWGFHPSA-N 301.455 4.171 0 50 DIAA O[C@@]12O[C@@]34CCCC[C@@H]3C[C@@]13CCC[C@H]2C[C@H]1CCCC[C@@]13O4 239306163 GMYSGDXPXKUMOX-IRIQXGSBSA-N 318.457 4.131 0 50 DIAA C[C@@H](c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1)c1cccs1 299751091 PLDZEGNRRLQXSU-MDZLAQPJSA-N 306.431 4.202 0 50 DIAA C[C@@H](c1ccc(-c2ccc(O)c(CO)c2)cc1)N1CCCCC1 534641273 QGDOOMDIZDPYAO-HNNXBMFYSA-N 311.425 4.098 0 50 DIAA O=C(N[C@@H](C1CCCC1)C(F)(F)F)c1cccc2ccncc12 648317889 QCOOLTFNNMXBCX-HNNXBMFYSA-N 322.330 4.086 0 50 DIAA Cc1nc(-c2cccc(NCc3nc(C)c(C)s3)c2)[nH]c1C 1776006358 VEPHTCKIFICTON-UHFFFAOYSA-N 312.442 4.379 0 50 DIAA FC1(CNc2nc(-c3ccccn3)nc3sccc23)CCC1 1875339516 MZDSDVICAJLKIC-UHFFFAOYSA-N 314.389 4.057 0 50 DIAA OCCCCN[C@@H]1CCCC[C@H]1c1ccc(Cl)c(Cl)c1 2325840447 APELHARSBWSKBO-XJKSGUPXSA-N 316.272 4.382 0 50 DIAA COCC[C@@H]1CCC[C@H]1N[C@H](C)c1cc(Cl)cc2c1OCC2 2325860286 BIAYIDIGIXMWAL-IIYDPXPESA-N 323.864 4.131 0 50 DIAA O=C(/C=C/c1ccccc1)Nc1ccc(Br)cc1 47230 CPHIJOVRKMUDKW-IZZDOVSWSA-N 302.171 4.101 0 50 DIAA in-vitro Cc1ccc(Sc2c(C=O)c(C)nn2-c2ccccc2)cc1 86647 XPOFDIGSRPYDAG-UHFFFAOYSA-N 308.406 4.453 0 50 DIAA O=C(Nc1c(-c2ccccc2)nc2sccn12)c1ccccc1 283788 MCSIZAMXJUWZDC-UHFFFAOYSA-N 319.389 4.315 0 50 DIAA CC(=O)n1nc(-c2ccccc2)c(-c2nc3ccccc3[nH]2)c1C 312325 OAIQDNXXUSQCRQ-UHFFFAOYSA-N 316.364 4.062 0 50 DIAA O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccccc1 445069 JISXFRROZUGTSZ-VQHVLOKHSA-N 306.192 4.323 0 50 DIAA O=C(/C=C/c1cccs1)N1CCC(Cc2ccccc2)CC1 474620 SLTPJGWKMQUFDM-CMDGGOBGSA-N 311.450 4.243 0 50 DIAA Cc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)o1 474721 BRKGJJSNKWIMBH-MDZDMXLPSA-N 309.409 4.083 0 50 DIAA CCOc1ccccc1[C@@H]1Nc2ccccc2-c2cc(C)nn21 817670 CUGBKFWHTAFDHK-LJQANCHMSA-N 305.381 4.230 0 50 DIAA C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1 998923 UNXBSOSSOFCWFO-LLVKDONJSA-N 305.299 4.297 0 50 DIAA Cc1cccc(NC(=O)c2c(N)sc3c2CCCCC3)c1 2573416 ASHWMIIMDDBZNH-UHFFFAOYSA-N 300.427 4.160 0 50 DIAA CCOc1ccc(NC(=O)CCc2ccccc2)cc1OCC 3105384 NVEIZWYQVZXTIF-UHFFFAOYSA-N 313.397 4.055 0 50 DIAA CCOc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1 4750213 XWIKFSABZOALGB-UHFFFAOYSA-N 323.436 4.180 0 50 DIAA CC(=O)c1ccc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1 13520115 CMTXYUCHBBPYJQ-XHBSWPGZSA-N 304.459 4.000 0 50 DIAA COCCC[C@@H]1CCCCN1C(=O)c1cccc2ccccc12 77534795 DGGUTXPWXXAYSL-KRWDZBQOSA-N 311.425 4.261 0 50 DIAA O=C(O)C[C@@H]1CCCN(Cc2cc(Cl)ccc2Cl)CC1 299745961 UHWQDRVIDZPTJK-LLVKDONJSA-N 316.228 4.070 0 50 DIAA Fc1cccnc1N1CCC[C@H]1c1nc2ccc(Cl)cc2[nH]1 428706335 CWJQSNAXEQNYCB-AWEZNQCLSA-N 316.767 4.092 0 50 DIAA O=C([C@@H]1CC[C@@H]1c1ccccc1)N1CCC[C@]2(CC1)CC2(F)F 1875404571 MYSSJOYPXXRIPR-NUJGCVRESA-N 319.395 4.218 0 50 DIAA Cc1cc2c(CNCc3c(C)nc4sc(C)cn34)cccc2[nH]1 2325812324 JARBNNYFTWCYKY-UHFFFAOYSA-N 324.453 4.092 0 50 DIAA COC(=O)c1sc(Cc2ccccc2)nc1-c1ccccc1 2325821303 DLEXSOYUMZTLRI-UHFFFAOYSA-N 309.390 4.188 0 50 DIAA O=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl 398072 ZQGLXCDBQIZNLJ-UHFFFAOYSA-N 309.196 4.358 0 50 DIAA Cc1ccc(C)c(C(=O)Nc2ccccc2Br)c1 514757 IPHCYXMLFVCKFY-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA CC(=O)Nc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1 612740 GNFJTRBLUFVMGS-UHFFFAOYSA-N 324.409 4.216 0 50 DIAA CCCCN1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1 2600462 PFQSSMKHKLCPPA-FQEVSTJZSA-N 309.453 4.187 0 50 DIAA CC[C@H](C)NCCOCCOc1ccccc1-c1ccccc1 2825309 MHRGHFADWRHYKY-KRWDZBQOSA-N 313.441 4.137 0 50 DIAA CCOc1c(Cl)cc(Cl)cc1CNCc1ccco1 4942822 QORAAVMGHGXZEQ-UHFFFAOYSA-N 300.185 4.275 0 50 DIAA CC(C)(C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)no1 12381623 GSXLIENZSOIAMV-UHFFFAOYSA-N 312.291 4.243 0 50 DIAA COc1c(C)cc(C(=O)[C@@H]2CCCN(C3CCCC3)C2)cc1C 12439790 QMRPJUIDZIQDDB-MRXNPFEDSA-N 315.457 4.149 0 50 DIAA O=C(c1ccco1)N1CCC[C@H](CCc2c(F)cccc2F)C1 12442521 CREUFIFKCRZCOR-CYBMUJFWSA-N 319.351 4.043 0 50 DIAA C[C@H]1CN(CCCCOc2ccc3ccccc3c2)C[C@@H](C)O1 13153557 JPRKCHDIHWKMEU-CALCHBBNSA-N 313.441 4.108 0 50 DIAA Cc1ccc2c(C)c(C(=O)N(C)[C@H](C)c3cncs3)oc2c1 91626068 VOBIFKOOFAFURS-GFCCVEGCSA-N 314.410 4.339 0 50 DIAA Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1C 196532087 CQBLXFWOIISHKS-UHFFFAOYSA-N 312.390 4.224 0 50 DIAA CC(C)(C)SCCN1CCC[C@H]1c1ccc2c(c1)OCO2 225785700 HFURRXUZBPWUKJ-AWEZNQCLSA-N 307.459 4.084 0 50 DIAA CC(C)N(C)C(=O)N1C[C@H](c2ccccc2)[C@H]2CCCC[C@@H]21 471629002 RXUMPNHAPUCKHK-KURKYZTESA-N 300.446 4.105 0 50 DIAA Fc1ccc(Cl)c(-c2nccn2-c2ccc3c(c2)COC3)c1 1772808094 GCMRVWWXWXLFQM-UHFFFAOYSA-N 314.747 4.362 0 50 DIAA C[C@@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1ccccc1Cl 1775996523 SIOWYMZSKPBDMX-SNVBAGLBSA-N 314.776 4.099 0 50 DIAA C[C@]1(c2cccc(-c3cscc3C(F)F)c2)COC(=O)N1 1875282998 AQXIIGCEMPSYOV-OAHLLOKOSA-N 309.337 4.308 0 50 DIAA CC(C)c1ccccc1CNC(=O)C[C@@H]1OCCCC1(C)C 1875353875 JGCBLZXAVVNDMH-KRWDZBQOSA-N 303.446 4.022 0 50 DIAA Cc1cc(O)cc(C)c1NC(=O)c1ccccc1Br 92401 VTQRGZRRVSPJAJ-UHFFFAOYSA-N 320.186 4.024 0 50 DIAA Cc1cc(Br)ccc1NCc1ccc2c(c1)OCO2 200704 RZIROGOWNGCWKX-UHFFFAOYSA-N 320.186 4.098 0 50 DIAA CCC(CC)c1nnc(NC(=O)CSc2ccccc2)s1 617789 IXWSUEIPESRAEA-UHFFFAOYSA-N 321.471 4.173 0 50 DIAA COc1cc(C)ccc1OCCCOc1ccc(C)c(C)c1 4701916 AIBNKMLFGZHCBU-UHFFFAOYSA-N 300.398 4.468 0 50 DIAA CC[C@@H](C)N1C(=O)S/C(=C/C(C)=C/c2ccccc2)C1=O 4845694 XZPFXOLNRBONQF-ZJQKUHDVSA-N 301.411 4.468 0 50 DIAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCCC1 18254354 KZCOCUBQHCHERY-UHFFFAOYSA-N 324.811 4.449 0 50 DIAA CC(C)(C)c1cc(Br)cc(Br)c1N 34497717 RZSNBOTYWWDTTP-UHFFFAOYSA-N 307.029 4.091 0 50 DIAA O=Cc1cccc2c1[C@H]1c3ccccc3[C@H]2c2c(C=O)cccc21 101010003 SAXUUZKIYGOXMA-SZPZYZBQSA-N 310.352 4.299 0 50 DIAA Cc1cc(C)nc(NC(=O)N2CCCCC[C@H]2c2ccco2)c1 126430638 OLBAAZJPEFFVDE-HNNXBMFYSA-N 313.401 4.441 0 50 DIAA Clc1nc(Cl)c2cc(Br)c(Cl)cc2n1 140012480 JYDYPKQCICPGSM-UHFFFAOYSA-N 312.381 4.353 0 50 DIAA C/C(=C\c1cccc(/C=C(\C)c2cnccn2)c1)c1cnccn1 180381194 MDUVYDHIGKUWRH-RWPWKDLBSA-N 314.392 4.388 0 50 DIAA Cc1nc(-c2ccccc2)n(CCSCc2ccccc2)n1 225728110 RSZJRJOPWJKMDA-UHFFFAOYSA-N 309.438 4.187 0 50 DIAA Cc1ccccc1N1C(=S)N[C@H]2c3ccccc3O[C@@]1(C)[C@H]2C 230077992 OIEZCBJRNABNNA-IRWQIABSSA-N 324.449 4.176 0 50 DIAA CSc1ccc2c(C)cc(NCC[C@H]3CCCOC3)nc2c1 1704312263 HSNDHPAWTIZLQK-CQSZACIVSA-N 316.470 4.494 0 50 DIAA Cn1cc(-c2cc(Cl)c(O)cc2F)c(-c2ccccc2)n1 1772806310 CLCXZLZBUBVHMY-UHFFFAOYSA-N 302.736 4.252 0 50 DIAA CCCC(=O)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1 29045 DLCJBOYTNIWFPQ-UHFFFAOYSA-N 322.364 4.424 0 50 DIAA Cc1ccc(OCCn2cc(/C=C/C(=O)O)c3ccccc32)cc1 304470 HNRQHXNEKIVLTR-DHZHZOJOSA-N 321.376 4.127 0 50 DIAA Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1 348683 IXFSZXMJUYQUNT-UHFFFAOYSA-N 316.360 4.263 0 50 DIAA FC(F)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ncnn12 2802103 LODRFKCEGKQHBK-UHFFFAOYSA-N 315.110 4.036 0 50 DIAA CCN(CC)CCNc1nc(-c2ccccc2)nc2ccccc12 4541735 KVFGFYCJHWRPGD-UHFFFAOYSA-N 320.440 4.051 0 50 DIAA Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)coc12 6556312 HDUHSLHZQMUHKY-UHFFFAOYSA-N 309.346 4.084 0 50 DIAA biogenic COc1ccc(NC(=O)Nc2ccc(Cl)cc2F)c(OC)c1 6726176 VFFTWRXGLIBZSI-UHFFFAOYSA-N 324.739 4.140 0 50 DIAA O=C(NCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1F 20457882 RNEBOLFHNLWNRU-UHFFFAOYSA-N 313.159 4.454 0 50 DIAA CCCOc1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1CO 23505765 USNQMMWZUBUBGW-UHFFFAOYSA-N 308.381 4.025 0 50 DIAA CC1=CC[C@@H]2C3(CC[C@]2(C)[C@H](O)[C@@H]2CC=C[C@H]12)SCCS3 71786454 PTWNILMJFGNGRM-UUAJXVIYSA-N 322.539 4.482 0 50 DIAA Cc1ccccc1CC[C@@H]1CCCN(Cc2cncn2C2CC2)C1 72146376 WEKDQPOPAQZWLO-SFHVURJKSA-N 323.484 4.371 0 50 DIAA O=c1[nH]c2c(s1)[C@H](c1cccs1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 238899379 GCAODHPIRMXSSB-TZAKJNRTSA-N 321.492 4.150 0 50 DIAA CCCCN[C@@H]1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H](C)[C@H]1C 245253794 QTHAUWJPWFOHHC-RGCFKVTRSA-N 314.473 4.355 0 50 DIAA Fc1cc(Br)c(Br)c(C(F)F)c1 263625360 ZFBXHHRCWUSHIG-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA COc1cc(CNC2(c3nc(C)cs3)CCC2)ccc1Cl 450727712 IVTOTPOCDOIFBS-UHFFFAOYSA-N 322.861 4.283 0 50 DIAA Cc1ccc(N[C@H](C)c2nnnn2C2CCCCC2)cc1Cl 469283527 MWWRPPDCEZMYFE-GFCCVEGCSA-N 319.840 4.313 0 50 DIAA Cc1nnc(-c2cccc(-c3cnc4cccc(F)c4c3)c2)o1 1241937461 VZTHSNWMOINCMK-UHFFFAOYSA-N 305.312 4.399 0 50 DIAA CC[C@@H](NC[C@H](CO)Cc1ccccc1C)c1ccccc1F 2325727906 KUXQWCSEGBXBMY-OXQOHEQNSA-N 315.432 4.026 0 50 DIAA COc1ccc(CCCC(=O)Nc2cccc(F)c2C)c(C)c1 366327 ZYENZKZSAWGPSI-UHFFFAOYSA-N 315.388 4.413 0 50 DIAA COc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)c(OC)c1 466908 YPCIIXKLXCGBHJ-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA CCCCC(=O)c1ccc(OC(=O)c2ccccc2F)cc1 2952644 KGKALROCNIQBLK-UHFFFAOYSA-N 300.329 4.418 0 50 DIAA CC[C@@H](C)c1ccccc1NC(=O)COc1ccc(OC)cc1 4841262 LZBNNGGQXMXFAC-CQSZACIVSA-N 313.397 4.226 0 50 DIAA CCc1ccccc1NC(=S)Nc1nc2c(s1)CCCC2 6568487 SKQIIZUEMYJJAD-UHFFFAOYSA-N 317.483 4.393 0 50 DIAA C[C@@H](c1ccccc1)c1nnc(NC(=O)c2cccs2)s1 12383928 DRWSXJJIXQAVLL-JTQLQIEISA-N 315.423 4.004 0 50 DIAA COc1ccc(-c2cc(C(F)F)c3c(C)noc3n2)cc1OC 20605114 JPTCUFYBHLIJPO-UHFFFAOYSA-N 320.295 4.153 0 50 DIAA Cc1ccc(C[n+]2cn(Cc3ccccc3)c3ccccc32)cc1 252508359 XLFVAHOUFPAODT-UHFFFAOYSA-N 313.424 4.334 0 50 DIAA C[C@H](NC1CCC2(CC1)CC2)c1nc(C2CCCCC2)no1 330180909 GGXKQZNELOTNGI-ZDUSSCGKSA-N 303.450 4.491 0 50 DIAA Cc1csc2nc(/C=C/c3ccc4cnccc4c3)nc(O)c12 683732737 ZKHAKBUOKUDDFA-HWKANZROSA-N 319.389 4.424 0 50 DIAA CC(C)n1cc(CNc2cc(Cl)nc3ccccc23)cn1 888094924 HLYHAJZRYDRZOT-UHFFFAOYSA-N 300.793 4.278 0 50 DIAA Cc1cccc(C(=O)N2CCC(c3ccc(Cl)cn3)CC2)c1 1123862829 NMPWWKVVSGPBRM-UHFFFAOYSA-N 314.816 4.063 0 50 DIAA O=C(c1ccc(C2CC2)s1)N1CC[C@]2(CCc3ccccc32)C1 2325823296 NBYGRSLYSRDCJR-HXUWFJFHSA-N 323.461 4.356 0 50 DIAA Cn1c(S[C@H]2CCc3c(F)ccc(F)c32)nc2cnccc21 2325855070 GWNOJCHXVVTPIB-AWEZNQCLSA-N 317.364 4.026 0 50 DIAA C[C@@H]1CCc2c(sc3ncnc(N4CCCCCC4)c23)C1 87339 LBIYZYHEFGVVSX-GFCCVEGCSA-N 301.459 4.197 0 50 DIAA COc1ccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1 119740 JBDYZCHJHMDHBV-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA O=C(c1ccc(F)cc1)N(Cc1ccccc1)c1ccccn1 255664 ZYJGCMIUAKKLEG-UHFFFAOYSA-N 306.340 4.068 0 50 DIAA O=C1C[C@H](C(=O)Nc2ccc3ccccc3c2)C2(CCCCC2)O1 310597 QUFGMIBQKJGADM-QGZVFWFLSA-N 323.392 4.044 0 50 DIAA Nc1ccc2oc(-c3cc(Cl)ccc3Br)nc2c1 451328 LXTBEDHHPPUQPP-UHFFFAOYSA-N 323.577 4.493 0 50 DIAA Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1C 577337 GEEZHZDEQZTMHC-UHFFFAOYSA-N 311.406 4.257 0 50 DIAA CC(=O)Nc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)c1 5041623 NVOPIWANHQRYQH-UHFFFAOYSA-N 317.776 4.251 0 50 DIAA O=C(Nc1nccs1)c1cccc(OCCc2ccccc2)c1 10329101 FXVOSIBRNGRKHA-UHFFFAOYSA-N 324.405 4.017 0 50 DIAA CCc1ccccc1NC(=S)N1N=CC[C@@H]1c1ccccc1 13519921 TVFBYQKJTSMSMY-QGZVFWFLSA-N 309.438 4.379 0 50 DIAA Fc1ccc(-c2cccc(CNCc3ccccc3)n2)c(F)c1 35630180 GSUCRNFYWHHDPR-UHFFFAOYSA-N 310.347 4.317 0 50 DIAA O=C(/C(F)=C/c1ccccc1)N1CCC[C@H](Nc2ccccc2)C1 39445746 XOLOOFOUZVEEOS-OWBBTNHHSA-N 324.399 4.100 0 50 DIAA CC[C@H](C)N(Cc1ccc(CO)o1)Cc1ccccc1Cl 55195493 PVKSQDJZBKWPCL-ZDUSSCGKSA-N 307.821 4.226 0 50 DIAA CCN(C/C=C/c1ccccc1)C(=O)c1cccc2cnccc12 55344669 OVEVCHIURRYNMG-JXMROGBWSA-N 316.404 4.410 0 50 DIAA CN1CCC(CC(=O)Nc2ccccc2Oc2ccccc2)CC1 71375743 LTEQHMSISLESPP-UHFFFAOYSA-N 324.424 4.149 0 50 DIAA Cc1cc(C)c(NC(=O)CSc2ccc(Cl)cn2)c(C)c1 119710132 AWQMLQLJUKNYGB-UHFFFAOYSA-N 320.845 4.391 0 50 DIAA Cc1ccc([C@@H]2CCCN2Cc2ccc([S@](C)=O)cc2)s1 170060217 QKTCBUHODUGECC-KKSFZXQISA-N 319.495 4.131 0 50 DIAA Cc1cccnc1[C@H]1CCC[C@@H](Nc2cccc(NC(N)=O)c2)C1 241470655 NWVUPZVDCKOWAG-LSDHHAIUSA-N 324.428 4.019 0 50 DIAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)O)CC[C@H]12 253497488 MGMOLZNAUACBCR-FMKUXJSGSA-N 318.457 4.011 0 50 DIAA CC1(C)CC[C@H](c2nc([C@@]3(C)CCCCC3(F)F)no2)O1 1875320415 CGFKZIZYHZBEGW-QMTHXVAHSA-N 300.349 4.167 0 50 DIAA O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21 1875349975 VNWMUCGFGSYBMK-HNNXBMFYSA-N 324.767 4.003 0 50 DIAA Cc1ccc(C)c(NC[C@@H](O)Cn2c(C)c(C)c3ccccc32)c1 86851 PPGLIDDMFSTLOC-GOSISDBHSA-N 322.452 4.348 0 50 DIAA c1csc(-c2nnc3n2C2(CCCC2)Cc2ccccc2-3)c1 104129 RAUQMAQCPBGXCF-UHFFFAOYSA-N 307.422 4.499 0 50 DIAA biogenic Cc1ccc2c(Cl)c(C(=O)N3C[C@@H](C)O[C@H](C)C3)sc2c1 185996 UZBQEWCSZKDTAC-GHMZBOCLSA-N 323.845 4.113 0 50 DIAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cccnc1 265162 NBDWNSTVBGPAOH-UHFFFAOYSA-N 315.332 4.142 0 50 DIAA CC(C)(C)c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1 508024 QGQQLYGPSQPRDO-UHFFFAOYSA-N 313.422 4.176 0 50 DIAA CC(=O)c1ccc(OCCCCN2C[C@@H](C)C[C@H](C)C2)cc1 4842312 WQQPEWWJJVZSMD-HOTGVXAUSA-N 303.446 4.026 0 50 DIAA O=C(CSC1=NCCS1)c1ccc(-c2ccccc2)cc1 4996117 UGCOSPCZHJHEGC-UHFFFAOYSA-N 313.447 4.372 0 50 DIAA CCCn1c(SC[C@@H](O)c2ccccc2)nc2ccccc21 6746142 FQNHCKADRKTGCZ-QGZVFWFLSA-N 312.438 4.272 0 50 DIAA Cc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)o1 15009926 XWUYOOCLTWJYTN-JYRVWZFOSA-N 319.769 4.482 0 50 DIAA COc1cc(OC)c(NC(=O)Nc2ccc(F)cc2)cc1Cl 17066536 HEZAHAYOKRLTBG-UHFFFAOYSA-N 324.739 4.140 0 50 DIAA CC(C)c1nn(-c2ccccc2)c2c1[C@@H](c1ccoc1)CC(=O)N2 65396178 NIMNNFAXOWQWLI-OAHLLOKOSA-N 321.380 4.063 0 50 DIAA Cc1nnc(-c2cccc(CCOc3ccc(Cl)cc3)c2)o1 82133689 KAYCGWOINLCXLL-UHFFFAOYSA-N 314.772 4.320 0 50 DIAA Fc1cccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)c1 104276716 DHMMQFBVMCMNCO-WOJBJXKFSA-N 316.464 4.055 0 50 DIAA O=C(Nc1ccc(Cl)c(Cl)c1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 252668828 FRVKRXLGXGXTJL-KJWJVKQFSA-N 311.212 4.256 0 50 DIAA CC(C)c1ccccc1NC(=O)N(C)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 1875260090 XDKXDOHXVCUJDD-DJIMGWMZSA-N 316.445 4.087 0 50 DIAA CC(C)c1ccccc1[C@H](C)NC(=O)N1CC(C)(C)OC[C@@H]1C 1875353649 BAMGVIFOARNXSS-GJZGRUSLSA-N 318.461 4.080 0 50 DIAA CC(C)c1ncc(CN2Cc3ccc(F)cc3C[C@H]2C)s1 2325829882 VKVXMAWCGHOGAQ-GFCCVEGCSA-N 304.434 4.352 0 50 DIAA O=C(N[C@H]1C[C@H]1C1CCCC1)c1ccccc1-c1ccncc1 2325875678 ZMVRFTHDWOSRLG-OALUTQOASA-N 306.409 4.057 0 50 DIAA Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(N(C)C)cc1 87993 PBTRWZPGTCFOSH-UHFFFAOYSA-N 300.402 4.204 0 50 DIAA Cc1sc2ncnc(SCC(=O)c3ccccc3)c2c1C 302106 GSOLCWGPVFSDCB-UHFFFAOYSA-N 314.435 4.283 0 50 DIAA Cc1ccccc1C(=O)c1ccc(C(=O)NC2CCCCCC2)[nH]1 1396112 GKZIRWLHANWCKD-UHFFFAOYSA-N 324.424 4.007 0 50 DIAA CC[C@H]1OC[C@H](COc2ccc(Oc3ccccc3)cc2)O1 2386962 ZDOOQPFIGYHZFV-ROUUACIJSA-N 300.354 4.009 0 50 DIAA biogenic O=C(/C=C/c1cccc(F)c1)Nc1cccc(Br)c1 4542915 ZHPKXUSISWSMID-BQYQJAHWSA-N 320.161 4.240 0 50 DIAA CC(=O)Oc1ccccc1C(=O)Nc1ccc2ccccc2c1 4839672 JJNBVFQUCJUXKQ-UHFFFAOYSA-N 305.333 4.017 0 50 DIAA O=C(Nc1ccc2ncccc2c1)c1cc(F)c(F)cc1Cl 8705751 DZSWNSXZRWOTCG-UHFFFAOYSA-N 318.710 4.419 0 50 DIAA O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 43206271 TXEIIPDJKFWEEC-UHFFFAOYSA-N 308.120 4.500 0 50 DIAA world CC[C@@H](C)Oc1ccccc1-c1nc2c([nH]1)c(C(C)C)nn2C 55152769 NSWATXGDWLFCLW-GFCCVEGCSA-N 312.417 4.264 0 50 DIAA Cc1ccc(C(=O)N(C)[C@H](C)c2ccncc2)c2ccccc12 67641266 SGQAMVXGBVIIPQ-OAHLLOKOSA-N 304.393 4.376 0 50 DIAA Cc1ccnc([C@@H](Nc2nccc(C3CCCC3)n2)C2CC2)c1 71751984 WIAPBTNFSSKUHN-SFHVURJKSA-N 308.429 4.401 0 50 DIAA CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1 114022179 YCNNHDUZLQPKJY-UHFFFAOYSA-N 318.892 4.209 0 50 DIAA in-vitro CCc1ccc(CC)c(NCc2ccc([S@](C)=O)cc2)c1 152571250 AWTQZXDRPAXLCQ-OAQYLSRUSA-N 301.455 4.161 0 50 DIAA Cc1nc(Cl)cc(N(Cc2ccc([C@@H]3C[C@@H]3C)o2)C2CC2)n1 170626382 CITVBCWFBJMKST-IINYFYTJSA-N 317.820 4.324 0 50 DIAA Cc1cc2occ(C(=O)Nc3ccnn3[C@@H](C)C3CC3)c2cc1C 184784011 PYBCXXVZKOIPEU-ZDUSSCGKSA-N 323.396 4.469 0 50 DIAA C[S@](=O)Cc1ccccc1N[C@H]1CCC[C@@H](C(F)(F)F)C1 249177604 GFZIKJSHUNTRHU-BHVCSQLQSA-N 319.392 4.098 0 50 DIAA CC[C@@H](C)[C@@H](NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1 888103795 ZMRZRSHVEVOXQG-CXAGYDPISA-N 322.412 4.472 0 50 DIAA Oc1cc(F)c(-c2ccc(N3CCCCCC3)nn2)cc1Cl 1772709039 HHSZVTVLJNYTGI-UHFFFAOYSA-N 321.783 4.022 0 50 DIAA CN(Cc1cccc(F)c1)c1cc(Oc2ccccc2)ncn1 1875355066 YRAZEURMOCKJMT-UHFFFAOYSA-N 309.344 4.044 0 50 DIAA Cc1ccc(SCC(=O)Nc2cccc3ncccc23)cc1 38092 GXHAPQJIMWDOQJ-UHFFFAOYSA-N 308.406 4.274 0 50 DIAA CCCN(CCC)C[C@H](O)Cn1c2ccccc2c2ccccc21 134439 HFEQTENZBXONEC-KRWDZBQOSA-N 324.468 4.277 0 50 DIAA Cc1cc(C)cc(NC(=O)c2ccc(Br)cc2)c1 300354 CMCOMBOADGODGF-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA O=C(COc1ccccc1)Nc1ccccc1Oc1ccccc1 473957 SQUOOHVAWBWZSM-UHFFFAOYSA-N 319.360 4.496 0 50 DIAA CC(C)(C)Cc1nnc(NC(=O)c2cccc(Cl)c2)s1 475520 XNQZMEJMBDWGPY-UHFFFAOYSA-N 309.822 4.032 0 50 DIAA Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H](C)C(C)(C)C 1054099 FUMDZKCSLBCSNQ-LLVKDONJSA-N 320.820 4.468 0 50 DIAA Cc1ccc(Oc2ccc(I)cc2)cc1 15020594 VLFXLXIIUUXNFE-UHFFFAOYSA-N 310.134 4.392 0 50 DIAA in-vitro O=C(Nc1nnc(C2CCCCC2)s1)Nc1ccccc1F 17045051 ILBLLUKRIRKDGG-UHFFFAOYSA-N 320.393 4.369 0 50 DIAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]21CO1 49034785 LKDLANDMNIFZOI-IJMQKCTASA-N 302.458 4.079 0 50 DIAA Cc1cc([C@@H]2CCCCN2C(=O)Nc2cccc(F)c2F)no1 95526946 IGWKNEHPQKBCPP-AWEZNQCLSA-N 321.327 4.020 0 50 DIAA CC(C)(C)OC(=O)Oc1ccc(OC(=O)OC(C)(C)C)cc1 143438085 DAHBOTUNPDMTAI-UHFFFAOYSA-N 310.346 4.314 0 50 DIAA COc1ccc(Oc2cc(CN[C@H](C)C3(C)CC3)ccn2)cc1 163475211 KKVGBPJRWGGVBX-CQSZACIVSA-N 312.413 4.161 0 50 DIAA CN(CCCCO)[C@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840488 BYECFNGSTFQMFK-CJNGLKHVSA-N 316.272 4.334 0 50 DIAA O[C@@H](Cn1ccnc1)c1cccc(-c2ccc3c(c2)CCCC3)c1 2325854769 TZULUEIPCGVDJF-NRFANRHFSA-N 318.420 4.163 0 50 DIAA O=C(CCSc1nc2ccccc2s1)NC1CCCCC1 110196 KHINPAJKWUCLCU-UHFFFAOYSA-N 320.483 4.227 0 50 DIAA CCOc1ccc(-n2c(C)c(C(C)=O)c3cc(O)ccc32)cc1 284175 MPZRZOTXZBEGDA-UHFFFAOYSA-N 309.365 4.246 0 50 DIAA CCOc1ccc(-c2nc(-c3ccccc3C)cc(=O)o2)cc1 457109 YQJCBBPKTHMNTP-UHFFFAOYSA-N 307.349 4.076 0 50 DIAA Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 619489 BAKZBKUTIPQBKL-UHFFFAOYSA-N 307.469 4.365 0 50 DIAA CC[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2C)C1 2558455 AWICUDSXCOOUGA-LBPRGKRZSA-N 314.454 4.406 0 50 DIAA O=[S@@]1OC2(c3ccccc3Oc3ccccc32)c2ccccc21 5517396 ZGDBNQAFNZDXJE-QHCPKHFHSA-N 320.369 4.137 0 50 DIAA Cc1ccccc1-n1c(S)nnc1-c1ccc(Cl)cc1 5687838 RKPIQEVEGSJCPT-UHFFFAOYSA-N 301.802 4.185 0 50 DIAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1 5903889 NRXBJZNIPCGQMH-UHFFFAOYSA-N 320.314 4.296 0 50 DIAA CC(=O)C(C(C)=O)[C@H](SCc1ccccc1)c1ccccc1 12379260 JMQBLPOOJULHSP-LJQANCHMSA-N 312.434 4.455 0 50 DIAA C[C@H]1CCCCN1c1ccc(NC(=O)COc2ccccc2)cc1 14268936 OSPMHIQHSYCYJN-INIZCTEOSA-N 324.424 4.083 0 50 DIAA CN(C)C(=O)c1ccc(-c2ccc3cc(Cl)ccc3n2)s1 32529782 XUSANLDELJUZCK-UHFFFAOYSA-N 316.813 4.319 0 50 DIAA CC[C@@H](Nc1cc(C)nc(-c2ccccc2)n1)c1ccccn1 65490179 DKHANNSDEWEKKK-MRXNPFEDSA-N 304.397 4.410 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101991487 XIXOIPGLZLFHTF-ZFZWDLNGSA-N 324.424 4.205 0 50 DIAA Cn1nc(C2CCC2)cc1NCc1ccc(OCC2CC2)cc1 191344733 AQHMEGRDTPHVAO-UHFFFAOYSA-N 311.429 4.089 0 50 DIAA C[C@@]1(CCc2ccccc2)CCN(C(=O)c2cc(C3CC3)on2)C1 252537203 KQVBXKQRKOVQKJ-HXUWFJFHSA-N 324.424 4.037 0 50 DIAA Cc1cccc2c1N(C(=O)c1cccc(-n3cccc3)c1)CCC2 670891284 XLHTWLHHGRGKNO-UHFFFAOYSA-N 316.404 4.379 0 50 DIAA CC(C)(C)OC(=O)OCCCCCCOc1ccc(O)cc1 725326506 IUTLMJUBBMAOBE-UHFFFAOYSA-N 310.390 4.283 0 50 DIAA Cc1cc(C)c(-c2nc([C@H]3CCOC4(CCCC4)C3)no2)o1 897191395 YLXDNVZMMICBMP-ZDUSSCGKSA-N 302.374 4.153 0 50 DIAA CC1(C)C[C@H](c2nc(-c3ccccc3)no2)c2ccccc2O1 904238742 DHFQZLCSUOVHML-HNNXBMFYSA-N 306.365 4.430 0 50 DIAA CC(C)[C@H](NC[C@H](O)c1ccc(Cl)cc1)c1ccccc1F 1659344245 FUOXKFJPYOOGFO-ROUUACIJSA-N 321.823 4.499 0 50 DIAA CC(C)C[N@@]1C[C@H]1COc1ccc(Cl)cc1-c1cccnc1 1875382165 STKQMQQRZAAOTK-KKSFZXQISA-N 316.832 4.121 0 50 DIAA O=C(Nc1nccs1)[C@H]1CC1(c1ccccc1)c1ccccc1 27565 HFQVERRBTMOQJS-MRXNPFEDSA-N 320.417 4.088 0 50 DIAA Cc1cc(Br)ccc1NC(=O)c1ccc(F)cc1 60028 XPCVXNBKCQHFFK-UHFFFAOYSA-N 308.150 4.149 0 50 DIAA COc1ccccc1C(=O)NC(c1ccccc1)c1ccccc1 451120 YSDOROIOJOYJPY-UHFFFAOYSA-N 317.388 4.215 0 50 DIAA Cc1cc(C)cc(NC(=S)NC(=O)c2cccc(Cl)c2)c1 455746 VNNSHMQIZMGXHT-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA O=C1c2ccccc2N[C@@H](c2ccccc2)N1Cc1ccco1 460079 YPIADJABWAASFX-GOSISDBHSA-N 304.349 4.046 0 50 DIAA CC(C)CNC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1 467725 CXQSNIAXRHRARB-UHFFFAOYSA-N 323.436 4.140 0 50 DIAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccccc2Cl)on1 815165 AQBZCRRPAIEZSL-VXGBXAGGSA-N 318.804 4.398 0 50 DIAA O=Cc1c(SCc2ccc(Cl)cc2)nc2sccn12 1399991 AOHIQWIMAJZCET-UHFFFAOYSA-N 308.815 4.154 0 50 DIAA CCN(CC)CCn1c2ccc(F)cc2c2nc(C)sc21 2355038 HSOCMRKVIQYYKC-UHFFFAOYSA-N 305.422 4.040 0 50 DIAA COc1ccc(Oc2nccc3occc23)cc1CN1CCCC1 67947965 CLBYLIQAPUEVGO-UHFFFAOYSA-N 324.380 4.225 0 50 DIAA Cc1ccc([C@H](C)Nc2cc(C(C)C)nc3cc(C)nn23)nc1 72424464 YMOBYOIELJDTCB-AWEZNQCLSA-N 309.417 4.038 0 50 DIAA Cc1ccc(Cl)c(NC(=O)N(C)CC[C@H]2CCCCO2)c1 95518641 XQMRGQDJFQMPEO-CYBMUJFWSA-N 310.825 4.071 0 50 DIAA Clc1ccccc1C1=C[C@@H](c2cccs2)n2ncnc2N1 100637821 ATLXMYQGSVMIIT-ZDUSSCGKSA-N 314.801 4.049 0 50 DIAA C[C@@H]1C(=O)CC[C@]2(C)[C@@H](OCOCC[Si](C)(C)C)CC[C@H]12 169832274 IWVSAXUYFJNSAT-FSDCSDTHSA-N 312.526 4.099 0 50 DIAA Cc1nc2ccccc2nc1CN1CCCC[C@@H]1c1nccs1 195439648 ABHDLQOJBTUHFV-QGZVFWFLSA-N 324.453 4.122 0 50 DIAA O=c1[nH]c2c(s1)C1(CCCCC1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 238937480 VUMGPIOQOVMRQU-NNYUYHANSA-N 307.484 4.159 0 50 DIAA CN(Cc1ccccc1N(C)C)C(=O)c1ccc(C2CCC2)cc1 253426959 SZLJNRVJAQAFFA-UHFFFAOYSA-N 322.452 4.292 0 50 DIAA CC(C)c1ccc(NC(=O)N2CCCC3(CCOCC3)C2)cc1 266383890 YHXRXZXOOOOVKL-UHFFFAOYSA-N 316.445 4.235 0 50 DIAA O=C(Nc1ccccc1SCc1ccccc1)c1cnccn1 921197557 SDPZNIBKLFLPKE-UHFFFAOYSA-N 321.405 4.021 0 50 DIAA Cc1cc(NC(=O)[C@H](c2cccnc2)C2CCCCC2)cnc1C 1875329019 YVFLXZVYULQCPS-IBGZPJMESA-N 323.440 4.396 0 50 DIAA O=C1Cc2cc(-c3cscc3C(F)(F)F)cc3c2N1CCC3 2325756967 RKVLEPFZLHCIBQ-UHFFFAOYSA-N 323.339 4.269 0 50 DIAA COc1cccc(NC(=O)CSCc2ccc(Cl)cc2)c1 50186 XKMDIAALGORORY-UHFFFAOYSA-N 321.829 4.221 0 50 DIAA C[C@H]1CCCC[C@@H]1OC(=O)NC(C)(C(F)(F)F)C(F)(F)F 198297 JQKNIVJILBHMFB-YUMQZZPRSA-N 321.261 4.175 0 50 DIAA CCc1c(C)c2ccc(OCc3cccc(F)c3)cc2oc1=O 463259 ZWTQONQCYGQLSW-UHFFFAOYSA-N 312.340 4.382 0 50 DIAA COc1ccc(Cl)cc1Nc1nnc(-c2ccncc2)s1 2232908 XKVVTHNIBOARFW-UHFFFAOYSA-N 318.789 4.006 0 50 DIAA CC(C(=O)Nc1ccccc1Cl)(C(F)(F)F)C(F)(F)F 2870695 YHCWGCSKQQHMRQ-UHFFFAOYSA-N 319.632 4.409 0 50 DIAA COc1ccc(-c2csc(N(C)c3ccc(O)cc3)n2)cc1 4478370 UMDUREXRGPRYNU-UHFFFAOYSA-N 312.394 4.292 0 50 DIAA O=C(c1ccccc1)N(Cc1cccc(F)c1)c1ccccn1 28291422 MKWNJARLLHYUKJ-UHFFFAOYSA-N 306.340 4.068 0 50 DIAA O[C@@H](c1ccccc1)C1CCN(CCCc2ccccc2)CC1 41840894 CTDVLAJTGZQELM-NRFANRHFSA-N 309.453 4.065 0 50 DIAA Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)no1 45030715 ILQPWFLZNQAVRL-AWEZNQCLSA-N 305.765 4.005 0 50 DIAA Clc1ccc(CN2CCCC[C@@H]2CCn2ccnc2)s1 77438310 ARPNQHLZWSEHGS-CYBMUJFWSA-N 309.866 4.043 0 50 DIAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 250905100 QGKQXZFZOIQFBI-GAXNORQESA-N 306.490 4.141 0 50 DIAA biogenic C(=C/c1nnc([C@H]2CCO[C@@H]2c2ccccc2)o1)\c1ccco1 299748019 FVVZSBJMNKZGLG-IVAPMYIESA-N 308.337 4.078 0 50 DIAA Cc1cnc([C@H](C)[S@](=O)Cc2ccc(C(F)(F)F)cc2)o1 356310239 MWSZKUBOUNZELN-CHNSCGDPSA-N 317.332 4.012 0 50 DIAA Cc1ccc2c(C)cc(NC[C@@H]3CCN(C4CC4)C3)nc2c1C 1704340394 IGAXEPUMWGGUBM-INIZCTEOSA-N 309.457 4.056 0 50 DIAA c1ccc(-c2cn3c(n2)CC[C@@H](NCC2CCCCC2)C3)cc1 1875257089 XFNLZBVBBTXDTE-GOSISDBHSA-N 309.457 4.035 0 50 DIAA Clc1ccccc1CSc1nncn1-c1ccccc1 34366 PNYQMFOCAQMDLF-UHFFFAOYSA-N 301.802 4.213 0 50 DIAA Cc1cc(C)cc(NC(=S)NC(=O)c2cc3ccccc3o2)c1 48614 IJTUWLNTVPALCC-UHFFFAOYSA-N 324.405 4.176 0 50 DIAA Cc1sc2ncn(Cc3cccc4ccccc34)c(=O)c2c1C 132385 YJKASWCTNCBLSX-UHFFFAOYSA-N 320.417 4.276 0 50 DIAA CC(C)C[C@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1 342968 FSACAIPYCHIDCK-LJQANCHMSA-N 311.425 4.188 0 50 DIAA O=C(CSc1ccc2ccccc2n1)Nc1ccc(F)cc1 466372 JETQSRAIDJNQLJ-UHFFFAOYSA-N 312.369 4.105 0 50 DIAA CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1 1420561 NZLBHDRPUJLHCE-UHFFFAOYSA-N 322.496 4.392 0 50 DIAA world CC(C)(C)NC(=O)CCCOc1ccc(Cl)cc1Cl 1886715 SAVTWICQXKWEDR-UHFFFAOYSA-N 304.217 4.067 0 50 DIAA CCn1c2ccccc2c2cc(CN3CCSCC3)ccc21 3684014 GHOJSQLIVZIWRA-UHFFFAOYSA-N 310.466 4.363 0 50 DIAA COc1ccccc1CCNc1cc(C)c2cccc(OC)c2n1 23634194 UULYQHNYSAGQOP-UHFFFAOYSA-N 322.408 4.215 0 50 DIAA FC(F)(F)c1cccc(CCNc2ccc3cc[nH]c3n2)c1 72448273 ZSOMJJZFDBRRGD-UHFFFAOYSA-N 305.303 4.236 0 50 DIAA C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(C)C[C@@](C)(O)C=C[C@]34C)[C@H]1CC[C@@H]2O 253596182 OETCOSLGEFSALY-SUDYFYTNSA-N 318.501 4.307 0 50 DIAA COc1ccc(Br)c(C(F)(F)C(F)(F)F)c1 725378355 HPVCQYSDRYAMOR-UHFFFAOYSA-N 305.040 4.112 0 50 DIAA C=CC(=O)N[C@@H](c1cccc(SC)c1)c1cc(F)ccc1F 1262556247 FRZIQCRIYUHXOG-KRWDZBQOSA-N 319.376 4.078 0 50 DIAA Cc1cnn(-c2ccc(-c3ccc4occ(C(=O)O)c4c3)cc2)c1 1875357268 YVSWPXDYWKVXDV-UHFFFAOYSA-N 318.332 4.292 0 50 DIAA CCN(CC)c1ccc(NC(=O)c2cccc(OC)c2)c(C)c1 364806 RCWUTZDTRJIYDN-UHFFFAOYSA-N 312.413 4.102 0 50 DIAA Cc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)Nc3ncnn32)cc1 406787 ODWSPKDUUDFACC-IAGOWNOFSA-N 324.815 4.386 0 50 DIAA O=C(c1cccc(C(F)(F)F)c1)N1CCCc2ccccc21 3454847 BVDPMKACAWDKBD-UHFFFAOYSA-N 305.299 4.298 0 50 DIAA O=C(NCCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 4189671 CGQIJHOTCWOLSI-UHFFFAOYSA-N 317.860 4.215 0 50 DIAA CCOc1ccc(NC(=O)COc2cc(C)cc(C)c2C)cc1 4815677 ZBLZRYISSASBAD-UHFFFAOYSA-N 313.397 4.028 0 50 DIAA Cc1ccc(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)cc1 5061601 IMGHYUZVXNKANV-UHFFFAOYSA-N 310.422 4.463 0 50 DIAA Cc1cc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2s1 17056346 OFWRLDFAHFMIJY-UHFFFAOYSA-N 322.842 4.131 0 50 DIAA Nc1c(-c2ccncc2)sc2nc(-c3ccncc3)ccc12 36358912 UOCLTUVZQDONIJ-UHFFFAOYSA-N 304.378 4.003 0 50 DIAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1Cn1ccnc1C 67934096 VNZLEZFCAKORAS-UHFFFAOYSA-N 321.302 4.222 0 50 DIAA Cc1ccc2ccccc2c1CN1CC[C@@]2(CCCO2)CCC1=O 71711883 YYLCSFRVSWYXPS-OAQYLSRUSA-N 323.436 4.210 0 50 DIAA COC[C@H]1CCCCN1Cc1ccc(-c2ccccc2)s1 97698931 AONLPSRLZHQUCE-MRXNPFEDSA-N 301.455 4.416 0 50 DIAA Cc1ccc(NC2CCC3(CC2)C(=O)Nc2ccccc23)c(F)c1 179767793 LDTZFDLJAQLLDW-UHFFFAOYSA-N 324.399 4.379 0 50 DIAA CC(C)Nc1ccnc(-c2ccc([C@H](C)N3CCCC3)cc2)n1 215005343 BAECKUYOIWXRLU-HNNXBMFYSA-N 310.445 4.121 0 50 DIAA COc1cccc(CNC(=O)C2CCC(c3ccccc3)CC2)c1 463450958 DNQWEVIYZPAXNQ-UHFFFAOYSA-N 323.436 4.285 0 50 DIAA O[C@@H]1CCC[C@@]12CCCN(c1ccc3cc(Cl)ccc3n1)C2 1704315675 BGLBWLVFWJBREE-AEFFLSMTSA-N 316.832 4.020 0 50 DIAA Cc1ccc([C@H](C)CCN2CCC(c3ccnc(O)c3)CC2)o1 1775977827 MMZWKINGNLFIPL-CQSZACIVSA-N 314.429 4.062 0 50 DIAA CC1(C)C[C@H](C(=O)OCC2CC3(CC3)C2)c2ccccc2O1 2325841037 AQIWBLMDTLDPDN-HNNXBMFYSA-N 300.398 4.065 0 50 DIAA CCOc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1 63949 YTAVLRBZYQJSCK-FMIVXFBMSA-N 301.773 4.391 0 50 DIAA CCCC(=O)Nc1ccccc1NC(=O)CCC1CCCC1 618166 KTYHZIVXPKFCSN-UHFFFAOYSA-N 302.418 4.334 0 50 DIAA N=c1c2c(n(Cc3cccc(Cl)c3)c3ccccc13)CCC2 977955 NWXMYNFMLGUZIH-UHFFFAOYSA-N 308.812 4.311 0 50 DIAA COc1ccc(CNCCc2ccc(F)cc2)c2ccccc12 2729632 FVSNOICVVNOIBD-UHFFFAOYSA-N 309.384 4.320 0 50 DIAA Cc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1 2749949 MQZBASHQHDFTHV-VAWYXSNFSA-N 319.448 4.490 0 50 DIAA CCCc1cc2c(s1)N[C@@H](c1ccc(Cl)cc1)NC2=O 2785201 ZUWAPRBXYAQKIL-ZDUSSCGKSA-N 306.818 4.208 0 50 DIAA Cc1cc(OCC(=O)Oc2cccc(C)c2C)ccc1Cl 4820335 XDKNPKHVGWRYTC-UHFFFAOYSA-N 304.773 4.250 0 50 DIAA CCc1ccccc1NC(=O)N1CCC[C@@H]1c1c(C)noc1C 33270553 CDDYDLIOUOBBOK-MRXNPFEDSA-N 313.401 4.223 0 50 DIAA CCCN(Cc1cccnc1)C(=O)C12CC3CC(CC(C3)C1)C2 63832897 FHGZLZMLTDGULE-UHFFFAOYSA-N 312.457 4.037 0 50 DIAA c1ccc(-c2ncn(CCCc3cccnc3)c2C2CC2)cc1 65406309 LMOYTUZVJOJGJG-UHFFFAOYSA-N 303.409 4.455 0 50 DIAA O=C(N[C@H]1CCCc2occc21)C1(c2cccc(F)c2)CCC1 125165022 INBAKWYVLVYTLP-INIZCTEOSA-N 313.372 4.034 0 50 DIAA C/C(=C\CC[C@H](C)CCO)COCOCC[Si](C)(C)C 169831749 RMHWKXITZGSGSF-MDNIKOHYSA-N 302.531 4.060 0 50 DIAA Cc1cc[n+](/C=C2\Sc3ccccc3N2C)c2ccccc12 263621892 RTPDEDOTTAABIF-UYRXBGFRSA-N 305.426 4.434 0 50 DIAA Cc1nc(C)c(-c2csc(COCc3ccccc3)n2)o1 359331589 PUFXXCXJGXPPMY-UHFFFAOYSA-N 300.383 4.132 0 50 DIAA CCO[C@@H](C)c1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1 1506417160 OHXHGKDFWLFNPF-AWEZNQCLSA-N 309.409 4.343 0 50 DIAA COc1cc(OC)cc(C(=O)Nc2c(C)cc(C)cc2Cl)c1 98159 HBFGJWVYHKZDMU-UHFFFAOYSA-N 319.788 4.226 0 50 DIAA CCOc1ccc(NC(=O)[C@H](C)SCc2ccccc2)cc1 380039 HMGYDFMTMUDXQY-AWEZNQCLSA-N 315.438 4.346 0 50 DIAA CCOc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 444135 LJEDYEIKPWQRLE-UHFFFAOYSA-N 309.287 4.356 0 50 DIAA CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1 462229 OTOQUASLMAFRJA-UHFFFAOYSA-N 315.760 4.099 0 50 DIAA C[C@@H]1CCCC[C@H]1NC(=O)CSc1nc2ccccc2s1 470399 SSNVUWOKBCGXIR-VXGBXAGGSA-N 320.483 4.083 0 50 DIAA CCn1ccc(C(=O)Nc2ccccc2Sc2ccccc2)n1 1002131 OSZIRXIIQRTHQM-UHFFFAOYSA-N 323.421 4.307 0 50 DIAA CCCCCCOc1ccccc1C(=O)Nc1nccs1 2879110 LFOAXPZAYNJAJF-UHFFFAOYSA-N 304.415 4.355 0 50 DIAA C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 3881943 ILGPJZIKYMIGMU-XUDSTZEESA-N 314.469 4.435 0 50 DIAA biogenic CCc1cc(C(=O)Nc2nc3ccc(C)cc3s2)cs1 20607066 YGQZFSMYBGULDU-UHFFFAOYSA-N 302.424 4.481 0 50 DIAA Cc1ccccc1OC[C@@H]1CCCN(CCC(F)(F)F)C1 67655009 AFVICMCKOOMKEF-CQSZACIVSA-N 301.352 4.038 0 50 DIAA Cc1nn2c(-c3cccnc3)ccnc2c1-c1cccc(Cl)c1 71384584 RNGBTIUIJSREMQ-UHFFFAOYSA-N 320.783 4.420 0 50 DIAA CN(C)[C@H](Cn1ccnc1-c1ccoc1)c1ccccc1Cl 72417828 UEFJQNIXIDKUOW-MRXNPFEDSA-N 315.804 4.099 0 50 DIAA Clc1cccc2c1OCCN2Cc1cnc(C2CC2)s1 170606989 SCMKCWYKYXKMNW-UHFFFAOYSA-N 306.818 4.073 0 50 DIAA CC(C)(C)c1noc(COc2ccc(C(F)(F)F)cc2F)n1 253419482 NSUVZCTVESFQSZ-UHFFFAOYSA-N 318.270 4.104 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253611289 QAAQQTDJEXMIMF-UWRZLRHJSA-N 318.501 4.307 0 50 DIAA CC[C@H](C)NC(=O)c1ccc(-c2cnc(C(C)C)s2)cc1 534649227 QGJSDJPEIDHUPL-LBPRGKRZSA-N 302.443 4.462 0 50 DIAA FC(F)c1cc(C(F)F)n(Cc2ccncc2C(F)F)n1 1875304891 YMDNPIFTKOQHGF-UHFFFAOYSA-N 309.213 4.139 0 50 DIAA CC(=O)Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1 55453 YODJPJHMTQNTDA-UHFFFAOYSA-N 309.350 4.063 0 50 DIAA CCCN(CCC)c1ncnc2ccc(Br)cc12 99139 VFFHPAUDRDJZBK-UHFFFAOYSA-N 308.223 4.019 0 50 DIAA COC(=O)Cc1sc(-c2ccccc2)nc1-c1ccccc1 1388793 CLEANVYWRNZNHG-UHFFFAOYSA-N 309.390 4.193 0 50 DIAA CCOc1ccc(NC(=O)CCCOc2ccccc2C)cc1 1772480 SAZMJWNMRAYWDX-UHFFFAOYSA-N 313.397 4.191 0 50 DIAA Cc1ccc([C@@H]2C[C@@H]2c2nnc(S)n2Cc2ccccc2)cc1 6556796 BAFJXKRILKTZMP-IRXDYDNUSA-N 321.449 4.195 0 50 DIAA O=C(Nc1ccc(N2CCCCC2)c(F)c1)c1ccc(F)cc1 12651407 IJQREMNQRXNSNB-UHFFFAOYSA-N 316.351 4.207 0 50 DIAA COc1ccc(C)cc1NC(=O)N[C@@H]1CCCc2ccccc21 15933755 KTKLSHXIWDVDMF-MRXNPFEDSA-N 310.397 4.203 0 50 DIAA Cc1cc(Br)c2cc(Br)ccc2n1 32099870 OGJOSYABQJFWQB-UHFFFAOYSA-N 300.981 4.068 0 50 DIAA in-vitro Cc1ccc([C@@H]2CCCN2C(=O)c2cc(-c3ccco3)on2)cc1 36621103 RYDRDICYUNGWMQ-INIZCTEOSA-N 322.364 4.220 0 50 DIAA Cc1nc2ncc(-c3cccc([C@H](C)N4CCCC4)c3)cc2[nH]1 96165795 ZAPCELNMINSXBE-ZDUSSCGKSA-N 306.413 4.090 0 50 DIAA CN(Cc1cc(C2CC2)on1)Cc1ccc([C@@H]2CCCO2)s1 97813896 ODRZLRVUDUBFLU-HNNXBMFYSA-N 318.442 4.097 0 50 DIAA CC(C)(CC1CCCCCC1)NCc1cccc(C(N)=O)c1 170602250 NTXZYDWACKXELK-UHFFFAOYSA-N 302.462 4.014 0 50 DIAA Cc1ccccc1[C@@H]1CCCN1Cc1nnc(C2CC2)n1C1CC1 181114247 WDPJAUBQJWMPBF-SFHVURJKSA-N 322.456 4.136 0 50 DIAA C[C@H](NC(=S)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 239025552 BTLFZBTVLJYAIR-SSRUIJIPSA-N 302.487 4.036 0 50 DIAA Cc1ncc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)c(C(C)C)n1 252569093 VYXRFMLOUXQLCG-DOTOQJQBSA-N 315.461 4.093 0 50 DIAA CC(=O)c1cc(Cl)c(Br)cc1C(F)(F)F 263625277 YHNXTGJBASMRCD-UHFFFAOYSA-N 301.489 4.324 0 50 DIAA O=C(Nc1scnc1C1CC1)c1cc(C2CCCCC2)[nH]n1 328925662 OKDAIWJPINDHBO-UHFFFAOYSA-N 316.430 4.044 0 50 DIAA Cc1cc(NCc2ccc3c(c2)OCO3)ccc1Br 122079 JMCQMZXBTAQHAD-UHFFFAOYSA-N 320.186 4.098 0 50 DIAA O=C(CNc1ccc(Cl)cc1)c1ccc(Br)cc1 446231 OIRRSJPCKIXCNZ-UHFFFAOYSA-N 324.605 4.397 0 50 DIAA CC(C)(C)C1CCC(C(=O)Nc2ccc(C(=O)O)cc2)CC1 2026330 FBZFRXSHFXSZID-UHFFFAOYSA-N 303.402 4.176 0 50 DIAA CC(C)c1cc2c(s1)N[C@@H](c1ccc(Cl)cc1)NC2=O 2735902 GAWRTTHGIIKTSM-ZDUSSCGKSA-N 306.818 4.379 0 50 DIAA C[C@@H]1CCC[C@H](N2CCC(N(C)Cc3ccccc3)CC2)C1 4745604 TYZDDRFEDHYQMD-XLIONFOSSA-N 300.490 4.162 0 50 DIAA CCC(=O)Nc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 9230775 CHMZRBDGLFHWFL-UHFFFAOYSA-N 317.776 4.333 0 50 DIAA CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1Cl 11636864 IORVUZBGMOBLOO-MRXNPFEDSA-N 319.788 4.145 0 50 DIAA C[C@@H](Cc1ccccn1)NCc1ccc2[nH]c3c(c2c1)CCCC3 12320638 NYEZBJMEHQAPIM-HNNXBMFYSA-N 319.452 4.163 0 50 DIAA COc1ccc(-c2cn3c(n2)COc2ccc(Cl)cc2-3)cc1 19926425 LQCPCANQXBDSND-UHFFFAOYSA-N 312.756 4.094 0 50 DIAA Cc1nnc(Cn2cnc(-c3ccccc3)c2-c2ccsc2)o1 65369724 YKRMOTGVIXHSPB-UHFFFAOYSA-N 322.393 4.018 0 50 DIAA O=C1C[C@H](c2ccccc2Cl)c2cnn(C3CCCC3)c2N1 72117274 BPBXCIRWGQEJKM-CYBMUJFWSA-N 315.804 4.126 0 50 DIAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc(-c3ccccc3)on2)C1 100640452 HNBCEGYOHPWBOB-MGPUTAFESA-N 324.424 4.382 0 50 DIAA COc1cccc(F)c1-c1nc(-c2ccc(F)cc2Cl)no1 225479450 WAYLPVLVPKNWPB-UHFFFAOYSA-N 322.698 4.344 0 50 DIAA CSc1ccc(CNc2cccc(-c3n[nH]c(C)n3)c2)s1 225552025 WRIYSVNFDDGVSA-UHFFFAOYSA-N 316.455 4.176 0 50 DIAA CCc1cc2c(Oc3ccc(-n4cccn4)cc3)ncnc2s1 301385229 VKXPSUYWTVNSIP-UHFFFAOYSA-N 322.393 4.232 0 50 DIAA CCc1nc(C)cn1Cc1cc(-c2cccc(Cl)c2)on1 2325783522 DEYIWZMXUGAIPY-UHFFFAOYSA-N 301.777 4.111 0 50 DIAA Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl 101258 YXFVXBOREVXWRU-UHFFFAOYSA-N 316.209 4.103 0 50 DIAA COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC 116937 GFNNBHLJANVSQV-UHFFFAOYSA-N 315.760 4.044 0 50 DIAA in-vivo O=C(Nc1ccccc1)Oc1cc2oc(=O)sc2cc1Cl 259938 HAPCJHZRIGZELS-UHFFFAOYSA-N 321.741 4.119 0 50 DIAA COc1ccc(C(=O)[C@H](CN2CCCCC2)c2ccccc2)cc1 346103 AWFRFXXLSFRWKY-HXUWFJFHSA-N 323.436 4.148 0 50 DIAA CCOc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1 470756 NBOLAZQARRQMPP-UHFFFAOYSA-N 319.426 4.010 0 50 DIAA CCCC(=O)Nc1ccccc1NC(=O)c1cc(C)ccc1C 514785 UOTTUYSWBJZRRW-UHFFFAOYSA-N 310.397 4.294 0 50 DIAA Cc1ccc(-c2cc(C(=O)O)n(-c3ccccc3Cl)n2)cc1 732378 LIWDFAGCOUCDSP-UHFFFAOYSA-N 312.756 4.199 0 50 DIAA Cc1ccc(-c2nn(-c3ccc(F)c(Cl)c3)cc2CO)cc1 2541921 ZRBWLJAWQKOAJF-UHFFFAOYSA-N 316.763 4.133 0 50 DIAA Cc1cc(C)cc(NC(=O)CSCc2ccc(F)cc2)c1 2887243 MKYHJDDOUZRDIF-UHFFFAOYSA-N 303.402 4.314 0 50 DIAA O=C(O)c1ccccc1C(=O)O[C@@H]1CCCC[C@@H]1c1ccccc1 4557360 FUZUOCJBOXIBGS-CRAIPNDOSA-N 324.376 4.268 0 50 DIAA O=C(Nc1nnc(/C=C/c2ccccc2)s1)c1cccs1 4837893 WDBNBKRSMUGGKK-CMDGGOBGSA-N 313.407 4.022 0 50 DIAA CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1ncccc1C 13331724 KKVIUVCYBRYSFZ-OAHLLOKOSA-N 318.804 4.148 0 50 DIAA Cc1ccc(N2CN(CCC3=CCCCC3)CN=C2S)cc1 13636069 AIARMSZYEHULPA-UHFFFAOYSA-N 315.486 4.208 0 50 DIAA Cc1ccc([C@H]2CCCN2C(=O)c2cc(-c3ccco3)on2)cc1 36621104 RYDRDICYUNGWMQ-MRXNPFEDSA-N 322.364 4.220 0 50 DIAA C[C@H](c1cccnc1)N(C)C(=O)CC12CC3CC(CC(C3)C1)C2 55386342 RKJJUNXAYYKDRU-ZIUDEIKKSA-N 312.457 4.208 0 50 DIAA CC(C)c1ccccc1NC(=O)N(C)Cc1cc(C2CC2)on1 96140012 VBMVSJNBUXJOQN-UHFFFAOYSA-N 313.401 4.339 0 50 DIAA Cc1ccc(O[C@@H](C)CN[C@@H](C)c2nc3c(s2)CCC3)cc1 135028469 GMEWKOLCUYSVQV-KBPBESRZSA-N 316.470 4.058 0 50 DIAA COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1OC 1239514777 FWHJVPHYAFJMHZ-UHFFFAOYSA-N 310.271 4.168 0 50 DIAA CC(C)(C)[C@@H](NC(=O)Nc1ccc2n[nH]cc2c1)c1ccccc1 1775996421 AZHWAVPHHSEXSV-KRWDZBQOSA-N 322.412 4.472 0 50 DIAA O=C(Cc1cccc(Cl)c1)Nc1cncc2c(F)cccc12 2325818748 WFMSCOMUABQZQN-UHFFFAOYSA-N 314.747 4.209 0 50 DIAA Cc1ccc(-n2ccn(Cc3ccc(C4CCC4)cc3)c2=O)cc1 2325864009 DBZMEHNSRODHBJ-UHFFFAOYSA-N 318.420 4.263 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)c2ccccc2Cl)cc1 451293 VTUQTZAAIQANEA-LBPRGKRZSA-N 303.789 4.230 0 50 DIAA Cn1c(SCc2c(F)cccc2Cl)nnc1-c1ccco1 527930 NMTDDTNJXNBLNR-UHFFFAOYSA-N 323.780 4.160 0 50 DIAA Cc1ccc(NC(=O)Cc2cccs2)c(Br)c1 1051972 LAURCWOMYHSTJE-UHFFFAOYSA-N 310.216 4.000 0 50 DIAA Fc1ccc(Nc2nnc(-c3ccncc3)s2)cc1Cl 1068506 AMDJEUDVWWVCPN-UHFFFAOYSA-N 306.753 4.136 0 50 DIAA Cc1ccc(OCCOCCOc2cccc3cccnc23)cc1 4701930 GFSLKLGSZPBYDC-UHFFFAOYSA-N 323.392 4.018 0 50 DIAA CCc1cccc(CC)c1NC(=O)Nc1ccccc1C(=O)O 4776668 GKGGBUOYGOVSLL-UHFFFAOYSA-N 312.369 4.154 0 50 DIAA O=C1[C@H](/C=C/c2ccccc2O)CC[C@@H]1/C=C/c1ccccc1O 4799640 SNNPJVGEEYUFQP-DOKAVIGKSA-N 320.388 4.420 0 50 DIAA CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1 5061763 RINGMELOOTUDIA-UHFFFAOYSA-N 303.405 4.037 0 50 DIAA C[C@@H](O)c1ccc(-c2ccc(CNCc3cccs3)o2)cc1 7540920 AYROCJHUXYFBCN-CYBMUJFWSA-N 313.422 4.351 0 50 DIAA Cc1c([C@H](C)NCCc2ccccc2)cnn1-c1cccc(F)c1 14949158 GAWNPWSULNDIFD-HNNXBMFYSA-N 323.415 4.213 0 50 DIAA Cc1n[nH]c2nc3ccccc3c(NCCc3ccccc3)c12 43191050 YQOJJMFGBNUHOE-UHFFFAOYSA-N 302.381 4.074 0 50 DIAA Cc1cccc2c1CCN2C(=O)c1nc(-c2ccco2)sc1C 125951182 AKBFSFJEHLQONQ-UHFFFAOYSA-N 324.405 4.223 0 50 DIAA O=C(NCc1ccoc1)N(C1CC1)[C@@H]1CCCc2ccccc21 175448419 AGUAOEKJEQYAAL-GOSISDBHSA-N 310.397 4.031 0 50 DIAA CCc1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)[nH]1 223135932 OZQHDIVIXCWLLS-UHFFFAOYSA-N 310.441 4.062 0 50 DIAA CN(C)C1(CNCc2[nH]c3ccccc3c2Cl)CCCCC1 315788902 NSRRYZHNLPCPRG-UHFFFAOYSA-N 319.880 4.175 0 50 DIAA C[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(c2nccc3ccsc23)C1 328592724 VMCMSPDJZKDULC-IIAWOOMASA-N 315.486 4.138 0 50 DIAA CC(C)(C)C[C@@H]1CCN(C(=O)c2ccc(OC(F)F)cc2)C1 622673314 KHZJBNVZTICDLW-LBPRGKRZSA-N 311.372 4.186 0 50 DIAA CC(=O)NC(C)(C)C[C@H](C)NCc1ccc(-c2ccccc2)cc1 1506395962 CGFZQBKYORHBDN-INIZCTEOSA-N 324.468 4.137 0 50 DIAA CC[C@@H](C)N(Cc1ccncc1)C(=O)c1nc(C(C)C)cs1 1506419850 YUQGRQIJILEEHS-CYBMUJFWSA-N 317.458 4.102 0 50 DIAA CC(C)Oc1ccc(-c2ocnc2Cc2ccccc2)cc1CO 2356142048 BDQJVNKVMUNCJH-UHFFFAOYSA-N 323.392 4.212 0 50 DIAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccccn1 30156 IXRYHAUZWTWJBL-UHFFFAOYSA-N 302.377 4.242 0 50 DIAA Cc1ccc(C(C)(C)C)c(OCC(=O)Nc2ccc(F)cc2)c1 37942 VGZNPLAOBBMMKV-UHFFFAOYSA-N 315.388 4.449 0 50 DIAA O=C(NCc1ccccc1Cl)c1cc(F)c(F)cc1Cl 107317 MLMQNVHAOXMPRX-UHFFFAOYSA-N 316.134 4.202 0 50 DIAA Cc1cccc(NC(=O)COc2cc(Cl)ccc2Cl)c1 130355 PPJKVPFBTIAWCW-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA COc1ccc(NC(=O)CCSc2ccccc2)cc1Cl 453591 LLVLTAAVGCJFNR-UHFFFAOYSA-N 321.829 4.470 0 50 DIAA CCc1c(C)c2ccc(OCc3ccccc3OC)cc2oc1=O 488502 URDRWRKMMWXXIK-UHFFFAOYSA-N 324.376 4.251 0 50 DIAA biogenic Clc1ccccc1[C@@H]1C[C@H](c2cccs2)n2ncnc2N1 530486 GMZAUXLFGIMIRB-QWHCGFSZSA-N 316.817 4.139 0 50 DIAA CN(C)c1ccc(C(=O)OCc2c(Cl)cccc2Cl)cc1 618209 LUCNOJHTKXIFPM-UHFFFAOYSA-N 324.207 4.416 0 50 DIAA CSc1ccc(-c2cc(C(=O)O)nn2C2CCCCC2)cc1 2527288 TZHYZJQKVGXCMO-UHFFFAOYSA-N 316.426 4.475 0 50 DIAA Cc1cc(C(=O)NCc2csc(-c3ccccc3)n2)cs1 6699306 RCJONAYHBKCFSB-UHFFFAOYSA-N 314.435 4.110 0 50 DIAA CC1=C(C)C[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2C1 16247915 LMVSIZHBCAPPIQ-KBPBESRZSA-N 324.207 4.229 0 50 DIAA Cc1ccc(-c2n[nH]cc2CNCCc2cccc(F)c2)cc1C 19732073 WYNCFPUAGAGRQI-UHFFFAOYSA-N 323.415 4.165 0 50 DIAA COc1ccc(NC(=O)c2ccc(Cl)cc2)c2cccnc12 28293295 BYKHESHJXWHHGZ-UHFFFAOYSA-N 312.756 4.149 0 50 DIAA CC[C@H](C)N(Cc1ccc(-n2ccnc2)cc1)Cc1cccnc1 55340828 UGZBFCJOIAHPLS-KRWDZBQOSA-N 320.440 4.068 0 50 DIAA C[C@]12CCN(C(=O)c3csc4ccccc34)C[C@H]1C2(F)F 292962701 WBESUHHTPLLNGH-HIFRSBDPSA-N 307.365 4.019 0 50 DIAA Cc1ccc(C(=O)N2CCC(C3CCCC3)CC2)c(Cl)n1 742791734 UILBMPGOKIQBAK-UHFFFAOYSA-N 306.837 4.086 0 50 DIAA CCN(C(=O)[C@H](c1ccccc1)n1cccc1)c1ccccc1 952963746 IBDDSVSYPRGOIK-IBGZPJMESA-N 304.393 4.131 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccc(Cl)cc1C)C2 1704299004 LUQWQUYRYJAFOZ-AEFFLSMTSA-N 321.848 4.070 0 50 DIAA Cc1c(Cl)cccc1NC(=O)c1ccc(Br)o1 37759 SEORHHLOOYKIQR-UHFFFAOYSA-N 314.566 4.256 0 50 DIAA Cc1cccc(OCC(=O)Nc2nc(-c3ccccc3)cs2)c1 104176 ZPMDCCRRCRNIAM-UHFFFAOYSA-N 324.405 4.136 0 50 DIAA COc1ccc(Cl)cc1NC(=O)c1cc2ccccc2o1 310236 YAPKRHZTACPJKX-UHFFFAOYSA-N 301.729 4.347 0 50 DIAA O=C(Nc1ccccn1)c1sc2cc(F)ccc2c1Cl 342458 HVVLVKVYSLLEHZ-UHFFFAOYSA-N 306.749 4.341 0 50 DIAA CCOC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12 407221 FAPWVEJSPTWFBZ-UHFFFAOYSA-N 310.349 4.497 0 50 DIAA biogenic Cc1cc(=O)oc2cc(OC(=O)c3cccs3)c(Cl)cc12 859103 XZODKGLHCFQICE-UHFFFAOYSA-N 320.753 4.036 0 50 DIAA O=C1NN=C(c2ccc(Cl)cc2)C[C@H]1c1cccc(Cl)c1 1397698 JEDYBQDMWCAHPI-AWEZNQCLSA-N 319.191 4.001 0 50 DIAA O=C(NCCSCc1ccc(Cl)cc1)c1ccc(F)cc1 2984977 DABSNSNRASCIJE-UHFFFAOYSA-N 323.820 4.142 0 50 DIAA COc1ccc(-c2cn(-c3ccc(Cl)cc3)c(=N)s2)cc1 4531394 LPXTUBIPYWCNPH-UHFFFAOYSA-N 316.813 4.347 0 50 DIAA COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)CC2=O 5512923 JDCUIKDJIKFOOY-GFCCVEGCSA-N 302.757 4.076 0 50 DIAA CCCn1c(NC(=S)Nc2ccccc2)nc2ccccc21 8682341 KTDQBYXWPBWQGR-UHFFFAOYSA-N 310.426 4.255 0 50 DIAA CC(=O)Nc1cccc(Nc2cc(-c3ccccc3)nc(C)n2)c1 11907872 JGURNCIEDCMACJ-UHFFFAOYSA-N 318.380 4.154 0 50 DIAA CC[C@H](Oc1cc(C)ccc1Cl)C(=O)Nc1ccc(C)cn1 13326157 GZENMCXLQDINMJ-AWEZNQCLSA-N 318.804 4.148 0 50 DIAA CCC[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(OC)cc3)=NN12 13616510 XBCWJYKTCSNDMA-UYAOXDASSA-N 322.408 4.365 0 50 DIAA O=C(Cc1cccs1)NCc1ccc(-c2ccc(F)cc2)o1 16652593 NHMJRXQYHCYPMG-UHFFFAOYSA-N 315.369 4.006 0 50 DIAA CC(C)c1ccc(OCCCCN2C[C@@H](C)O[C@H](C)C2)cc1 20167076 LGVLGDFURSCELP-IAGOWNOFSA-N 305.462 4.078 0 50 DIAA CC(C)(O)CCc1ccc(CN2CCC[C@H]2c2cccnc2)cc1 72418522 LETNWDXGUXUJTE-FQEVSTJZSA-N 324.468 4.122 0 50 DIAA Cc1cccc(-c2cc3nc(-c4ccccc4)cc(O)n3n2)c1 100311503 NOTLTESZMFZPEP-UHFFFAOYSA-N 301.349 4.077 0 50 DIAA Cc1cc2c(N3CC=C(c4ccc(O)cc4)CC3)nccc2o1 165306603 WHMRCIQXESTSDK-UHFFFAOYSA-N 306.365 4.136 0 50 DIAA COc1ccc(CN2CCCC[C@H]2c2ccccn2)cc1Cl 215140513 XXOWUBRSQIWBMJ-KRWDZBQOSA-N 316.832 4.471 0 50 DIAA CC1=CCN(C(=O)c2ccc(-c3cccc([C@@H](C)O)c3)cc2)CC1 426486008 FLYVOBBZDVPDDA-MRXNPFEDSA-N 321.420 4.199 0 50 DIAA O=C(O)C1(Cc2ccccc2-c2ccc(C(F)F)nc2)CC1 901078965 JYKNCURWNFAPRK-UHFFFAOYSA-N 303.308 4.094 0 50 DIAA CC[C@@H](NC[C@H](O)c1ccccc1F)c1ccc(Cl)cc1 914573182 JAFZRKZFIZUMCX-SJORKVTESA-N 307.796 4.253 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(Cc1ccc(C)cc1Cl)C2 1704300249 XHJDCNFOCWLXHL-QZTJIDSGSA-N 307.865 4.430 0 50 DIAA O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1cccs1 82989 WFSCUDVXJZAGTE-UHFFFAOYSA-N 312.419 4.223 0 50 DIAA O=S(=O)(c1ccccc1)N(c1ccccc1)c1ccccc1 102319 QISRUVSLDWSMST-UHFFFAOYSA-N 309.390 4.214 0 50 DIAA O=C(CCc1ccccc1)Nc1ccccc1Br 135954 IKFFKHBEKDTROE-UHFFFAOYSA-N 304.187 4.020 0 50 DIAA COc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1 146105 RZLXLGUGLZGEFR-UHFFFAOYSA-N 309.346 4.078 0 50 DIAA biogenic O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1 1210238 IMNAHFIVWBGYDS-UHFFFAOYSA-N 317.344 4.304 0 50 DIAA CCOc1cc(CNC2C3CC4CC(C3)CC2C4)ccc1OC 4685492 OIZURHRJPUGRBZ-UHFFFAOYSA-N 315.457 4.008 0 50 DIAA Fc1ccc(-c2ccc(CNC[C@H]3CCCO3)o2)cc1Cl 7539757 DPKNHUCDSILKCY-GFCCVEGCSA-N 309.768 4.008 0 50 DIAA COC(=O)c1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3OCC[C@H]32)cc1 15017880 RNBMFXMGWVLBEV-SNRMKQJTSA-N 323.392 4.026 0 50 DIAA CC(C)=CCc1c2c(c(O)c3c(=O)ccoc13)C=CC(C)(C)O2 15203288 NYFIMGDPCRCSAF-UHFFFAOYSA-N 312.365 4.192 0 50 DIAA biogenic,in-vitro S=c1[nH]c2c(Br)cc(Br)cc2o1 65337242 CZCGAMAWAYOEJD-UHFFFAOYSA-N 308.982 4.015 0 50 DIAA C[C@@H](CCn1cccn1)n1ccnc1-c1ccc2occc2c1 71422331 CDMLSCWOFNZLEQ-AWEZNQCLSA-N 306.369 4.144 0 50 DIAA CC(=O)SCCCCCCNc1nc2cc(F)ccc2o1 170619621 BZVGFTCUWDLKIW-UHFFFAOYSA-N 310.394 4.219 0 50 DIAA Cc1c(NC(=O)c2coc3ccccc23)cnn1C1CCCC1 192717702 DACLAGYTAAZZLN-UHFFFAOYSA-N 309.369 4.305 0 50 DIAA Cc1cccc(C(=O)O)c1NC(=O)c1csc2ccccc12 314656021 NITMOLDLZUMSJG-UHFFFAOYSA-N 311.362 4.160 0 50 DIAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCSCC1 353077662 NPYOSVJSRKVEJC-UHFFFAOYSA-N 322.430 4.031 0 50 DIAA CC[C@@](C)(NC(=O)NCc1cccc(C(F)F)c1)C(F)(F)F 1334608127 QPOGKCDJZUPASS-CYBMUJFWSA-N 324.293 4.154 0 50 DIAA C[C@H](NC(=O)CC1CC(F)(F)C1)c1cc2cc(F)ccc2o1 1615626342 NRIXKOBBEDUYNB-VIFPVBQESA-N 311.303 4.185 0 50 DIAA O=C(CSc1ccccn1)Nc1ccc(Cl)c(Cl)c1 31457 XXAMDZSAEHGCDZ-UHFFFAOYSA-N 313.209 4.119 0 50 DIAA O=C(c1ccccc1)c1ccccc1NC(=O)C1CCCCC1 409087 QVCVOAKWJAASJW-UHFFFAOYSA-N 307.393 4.436 0 50 DIAA CCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4262920 KPLXQTZYWXBIMU-UHFFFAOYSA-N 314.429 4.176 0 50 DIAA Cc1ccc(S[C@H](C)C(=O)NCCCc2ccccc2)cc1 4832924 WJISPZQFZBBMMC-MRXNPFEDSA-N 313.466 4.225 0 50 DIAA CC1=C(C)C[C@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2C1 13941811 CIIXQHUIMQEWSO-PHIMTYICSA-N 324.207 4.229 0 50 DIAA Cc1oc(-c2ccsc2)nc1CN1CCn2cccc2[C@H]1C 14978784 MKCFKWRDEJLZDQ-GFCCVEGCSA-N 313.426 4.090 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@H]2c2cc(C)on2)c(Cl)c1 43187506 ARWUNZRTNIPPRD-HNNXBMFYSA-N 319.792 4.314 0 50 DIAA CCOC(=O)CC[C@H](c1ccc(Cl)cc1)c1ccccn1 44125881 WROSQPLRMYAMJU-OAHLLOKOSA-N 303.789 4.210 0 50 DIAA Clc1ccc(Cl)c(I)c1Cl 66318974 OQMMMNSQFMXSBX-UHFFFAOYSA-N 307.345 4.251 0 50 DIAA Cc1ccc2c(C)c(C(=O)N3CCC[C@H]3c3cc(C)no3)oc2c1 91425433 GXNMDFBATAYDMO-HNNXBMFYSA-N 324.380 4.323 0 50 DIAA C[C@@H]1C[C@@H]1c1ccc(CCC(=O)N2CCC[C@H]2c2ccccn2)o1 239367319 AIFPTSBRZJKFMB-HFTRVMKXSA-N 324.424 4.094 0 50 DIAA Clc1cc2c(Cl)ncnc2c(Cl)c1Br 710673369 GGXYLHCDBJRGNT-UHFFFAOYSA-N 312.381 4.353 0 50 DIAA Cn1ccc2cc(CN3CCCC[C@H]3c3nccs3)ccc21 825640420 YRJULZXRAYGOKI-KRWDZBQOSA-N 311.454 4.362 0 50 DIAA Cc1cccc(CCN2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)n1 1857717261 ORBIXMLDNUFHAP-RTWAWAEBSA-N 324.468 4.031 0 50 DIAA CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1Cl 99191 HAPRHXIRCWGCIG-UHFFFAOYSA-N 304.560 4.372 0 50 DIAA in-vitro Cc1cc2c(c(SCc3ccccc3Cl)n1)C(=O)OC2 111517 PXZBFCYGTHGHNE-UHFFFAOYSA-N 305.786 4.006 0 50 DIAA CCc1cccc(CC)c1NC(=O)COc1cc(C)cc(C)c1 145178 MFIVIRQZROACPI-UHFFFAOYSA-N 311.425 4.446 0 50 DIAA C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1 191489 BBUJTJQWBMKJFQ-NSHDSACASA-N 321.298 4.163 0 50 DIAA CCOc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1Cl 447469 HNNDOCBQIVEQFA-UHFFFAOYSA-N 317.772 4.194 0 50 DIAA O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)OCO2 469459 PDGDUXBGBVSPHZ-UHFFFAOYSA-N 317.344 4.335 0 50 DIAA Cc1ccc2[nH]c(C)c(/C=C3/N=C(c4cccs4)OC3=O)c2c1 469554 QXDNPHLCGONNSQ-OQLLNIDSSA-N 322.389 4.191 0 50 DIAA Cc1cccc(C)c1Oc1ncccc1CNC(=O)c1ccoc1 15068066 WNOXDGYNVXGVJX-UHFFFAOYSA-N 322.364 4.014 0 50 DIAA Cc1c(Cl)cccc1-n1c(S)nnc1Cc1ccccc1 17053586 QSCNEXRCDUIZFN-UHFFFAOYSA-N 315.829 4.109 0 50 DIAA Cc1nc[nH]c1-c1nccn1C1c2ccccc2-c2ccccc21 71551916 JKWPKNCSDULSTI-UHFFFAOYSA-N 312.376 4.200 0 50 DIAA COCCC[C@H]1CCCCN1C(=O)c1ccc(Cl)cc1C 82137451 LRGIREOZNGUJJJ-OAHLLOKOSA-N 309.837 4.070 0 50 DIAA Cc1cc(C)c2[nH]c(C(=O)N3Cc4ccccc4C3)c(C)c2c1 91770042 FSEUHGMUBUPVJI-UHFFFAOYSA-N 304.393 4.249 0 50 DIAA CC(C)[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1nc(C2CC2)no1 239653926 BLQPKWNSFOLVNB-BPXZUEPWSA-N 315.461 4.058 0 50 DIAA Cc1cnsc1CNc1ccc(-c2cn3ccccc3n2)cc1 1875328588 AAFPEHNZXYEXAF-UHFFFAOYSA-N 320.421 4.378 0 50 DIAA COc1ccc(NC2=Nc3cccc4cccc2c34)cc1OC 226427 IMICCSLWVXIYPO-UHFFFAOYSA-N 304.349 4.361 0 50 DIAA CCC(=O)Nc1cccc(NC(=O)c2ccc(C)c(Cl)c2)c1 317192 YNROZJXSKYYOLI-UHFFFAOYSA-N 316.788 4.249 0 50 DIAA O=C(c1ccccc1Cl)c1sccc1Br 334528 GDWUXJGLUNYNRX-UHFFFAOYSA-N 301.592 4.395 0 50 DIAA CCOC(=O)c1ccc(NC(=O)c2ccc(C)cc2Cl)cc1 458212 ACEQQCIIXDCOBJ-UHFFFAOYSA-N 317.772 4.077 0 50 DIAA CCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(O)cc3)nc21 2732610 PHWAJWOSBOCRSU-UHFFFAOYSA-N 321.302 4.151 0 50 DIAA Clc1ccc2nc(-c3ccccc3)cc(N3CCOCC3)c2c1 4541745 XKDKQUBPJFYAPO-UHFFFAOYSA-N 324.811 4.392 0 50 DIAA CCCCN(C(=O)c1ccc(OC(C)=O)cc1)c1ccccc1 4814299 ZYTJPGZAVTWRFV-UHFFFAOYSA-N 311.381 4.059 0 50 DIAA O=[P@@H](O)C(c1ccccc1)(c1ccccc1)c1ccccc1 4974702 VWMYGNLTQGJPDQ-UHFFFAOYSA-N 308.317 4.446 0 50 DIAA Fc1ccc(/C=C/CN2CCC[C@@H](Nc3ccccc3)C2)cc1 15064601 WDVVUEPEEYCOAM-PEAOBZDDSA-N 310.416 4.415 0 50 DIAA Cc1ccc(CN[C@@H](C)c2cnc(-c3ccncc3)nc2C)s1 19221739 RVQPGZYZBOXTSA-ZDUSSCGKSA-N 324.453 4.068 0 50 DIAA FC(F)(F)[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2ccnn21 20616526 RHTKMLZRKWAMSH-WDEREUQCSA-N 301.699 4.197 0 50 DIAA O[C@@](Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccn1 71767105 DORBOXMFKCDZPN-IBGZPJMESA-N 309.796 4.214 0 50 DIAA Cc1cccc(C)c1OCC(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 101342200 KDTTVSVXPPYMSY-UZLBHIALSA-N 315.457 4.109 0 50 DIAA CN(CC[C@@H]1CCCCO1)Cc1ccccc1C(F)(F)F 215962651 GATBSFDTCAAUJR-AWEZNQCLSA-N 301.352 4.096 0 50 DIAA CN(Cc1ccc(Cl)cc1)C(=O)CC(C)(C)C(F)(F)F 225453037 SYROXRGENMQIMV-UHFFFAOYSA-N 307.743 4.277 0 50 DIAA Cc1c(C(=O)N2CC3(CCC3)C[C@H]2C)oc2c(F)cccc12 225460374 YYMMXHNVEUCPHR-LLVKDONJSA-N 301.361 4.285 0 50 DIAA O=C1CC[C@H](c2nc([C@H]3CCC(F)(F)C3)no2)c2ccccc21 289281711 TYTXMRXLMNQONM-GWCFXTLKSA-N 318.323 4.081 0 50 DIAA CC1(C)OB(c2ccc(-c3ccccc3Cl)cc2)OC1(C)C 309655083 IPVTWYPVZDTKNH-UHFFFAOYSA-N 314.621 4.306 0 50 DIAA C[C@@H]1C[C@H]1CC(=O)N(Cc1cccnc1)c1ccc(Cl)cc1 361683471 VAYWTDSMCRUJSP-HIFRSBDPSA-N 314.816 4.314 0 50 DIAA CC(C)n1ncc2c1[C@@H](NCc1ccc3occc3c1)CCC2 375764830 SLYBVRXDMFVMSW-KRWDZBQOSA-N 309.413 4.377 0 50 DIAA O=C(N[C@H](C1CCCC1)C(F)(F)F)c1cccc2ccncc12 648317890 QCOOLTFNNMXBCX-OAHLLOKOSA-N 322.330 4.086 0 50 DIAA CCc1ccccc1C(=O)Nc1ccc(N2C(=O)CC[C@H]2C)cc1 823534731 QKSQVYBZWMOSEA-CQSZACIVSA-N 322.408 4.017 0 50 DIAA O[C@H](c1ccccc1)c1cccc(-c2c[nH]nc2C(F)(F)F)c1 2325821499 UCPUUDRTCHFMHN-OAHLLOKOSA-N 318.298 4.177 0 50 DIAA CN(C)c1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 60769 NADJORZTHIJPDL-UHFFFAOYSA-N 309.196 4.312 0 50 DIAA CN(C)c1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1 60774 OMWCGOHGWDFHJP-UHFFFAOYSA-N 309.196 4.312 0 50 DIAA CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C)oc2cc1OC 302010 NMGSPBNFDFEUBZ-UHFFFAOYSA-N 312.340 4.479 0 50 DIAA O=S(=O)(NC1CCCCC1)c1ccc(C2CCCCC2)cc1 460532 IQSSCTBBGKBROB-UHFFFAOYSA-N 321.486 4.345 0 50 DIAA Cc1ccc(-c2cc(C(=O)O)n(-c3ccc(Cl)cc3)n2)cc1 732370 MFDZVWYHGSJHSG-UHFFFAOYSA-N 312.756 4.199 0 50 DIAA CC(C)OCCCNc1ncnc2sc3c(c12)CC[C@@H](C)C3 1912025 ROIJKUYIWOSOOJ-GFCCVEGCSA-N 319.474 4.043 0 50 DIAA CSc1ccccc1C(=O)Nc1nc2ccccc2s1 3559705 UVZNMNHYXRCAME-UHFFFAOYSA-N 300.408 4.271 0 50 DIAA CCOc1ccc(C(=O)Nc2ccc(F)cc2C)cc1OCC 13325537 IVYMSYXAVXHDRB-UHFFFAOYSA-N 317.360 4.184 0 50 DIAA CCCCCn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@@H](C)C3 17056310 YSXYXLRHWZNLBM-SNVBAGLBSA-N 322.499 4.436 0 50 DIAA O=C(c1ccccc1F)N1CCC[C@H]1c1ccccc1Cl 36620652 BKDCFVQDEJOKOA-INIZCTEOSA-N 303.764 4.456 0 50 DIAA Cc1ccsc1-c1nccn1CCc1nc(C)c(C)s1 71662693 JKWDNJBTOSFVSB-UHFFFAOYSA-N 303.456 4.236 0 50 DIAA CCCCN(O)C(=O)OCC1c2ccccc2-c2ccccc21 95627587 GRQGMIBVZPWPMU-UHFFFAOYSA-N 311.381 4.427 0 50 DIAA CC(C)(C)c1ccc(-c2ncccc2C(=O)N2CCCC2)cc1 97259264 PRDWQAVWBIJAKS-UHFFFAOYSA-N 308.425 4.282 0 50 DIAA C[C@@H](CC(=O)N1CC(C)(C)[C@@H]1c1ccncc1)c1ccccc1 293888027 KZYXYOGPXLXPMC-KXBFYZLASA-N 308.425 4.185 0 50 DIAA Cc1cc(NC(=O)c2sccc2Cl)n(-c2ccccc2)n1 351843482 FJGKIKKWYKDXEK-UHFFFAOYSA-N 317.801 4.148 0 50 DIAA O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1cc(-c2ccccc2)on1 437460244 GHNOXBDIBUHDSY-QAQDUYKDSA-N 318.376 4.018 0 50 DIAA COc1cc(F)ccc1CN[C@H](CC(C)C)c1cccnc1 952986869 GRCLBLGOUZYKFT-QGZVFWFLSA-N 302.393 4.106 0 50 DIAA Cc1nc2c(CNc3ccc([C@H]4CCOC4)cc3)cccc2o1 1775991380 KUVISOXAOLTKKH-INIZCTEOSA-N 308.381 4.252 0 50 DIAA c1ccc(-c2cccc(C3=N[C@@H](c4ccccc4)CO3)n2)cc1 1857775589 BVYPCOPRSGDQGZ-LJQANCHMSA-N 300.361 4.267 0 50 DIAA Cc1ccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1C 98180 ZRWCNWNGMKTPEJ-UHFFFAOYSA-N 311.381 4.121 0 50 DIAA CC(C)NC(=O)c1ccc(COc2ccc3ccccc3c2)o1 115627 DHXRSPCJSOXCGV-UHFFFAOYSA-N 309.365 4.150 0 50 DIAA CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O 214258 HSYLQPSFIPXJIF-UHFFFAOYSA-N 304.440 4.225 0 50 DIAA COc1cc([C@@H]2CC(=O)c3c(ccc4ccccc34)N2)ccc1O 276251 UTDMCLGHIYITIH-INIZCTEOSA-N 319.360 4.294 0 50 DIAA Cc1cc(C)c(NS(=O)(=O)c2cc(C)ccc2C)c(C)c1 380185 LGXSFHNTKPFKOG-UHFFFAOYSA-N 303.427 4.030 0 50 DIAA c1ccc(-c2cc(-c3ccccc3)[n+]3c(n2)SCCC3)cc1 389327 YLVHAJPIGKIEFY-UHFFFAOYSA-N 305.426 4.199 0 50 DIAA FC(F)(F)c1cccc(NC(=S)NCCc2ccccc2)c1 448205 JRMUKNKNVDZSFC-UHFFFAOYSA-N 324.371 4.235 0 50 DIAA Cc1c(Br)c2ccccc2n1C(=O)OC(C)(C)C 2563796 RUAYZSFSPSZYHI-UHFFFAOYSA-N 310.191 4.495 0 50 DIAA in-vitro C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(C(C)(C)C)cc1 2764425 KXRQDRQBAIBQMT-OAHLLOKOSA-N 323.436 4.341 0 50 DIAA O=C(c1ccccc1)c1ccc(OC(=O)N2CCCCCC2)cc1 4279589 GUVDGCIYXHVGHF-UHFFFAOYSA-N 323.392 4.292 0 50 DIAA CCn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc2c1=O 4844427 WDWGJKXRPSUNEE-FMIVXFBMSA-N 310.784 4.240 0 50 DIAA COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl 4919708 HMVJPUULYZYCKJ-UHFFFAOYSA-N 319.832 4.047 0 50 DIAA CC[C@@H](NC(=O)c1oc2ccc(C)cc2c1C)c1ccncc1 12308483 UQRZWCNEZJWQFJ-MRXNPFEDSA-N 308.381 4.326 0 50 DIAA Sc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1 13115252 YFZPGFZWMANZAE-UHFFFAOYSA-N 307.378 4.028 0 50 DIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1[C@H](C)CCC[C@H]1C 17032068 GJLVHYUEFZNZMG-MGPQQGTHSA-N 309.837 4.205 0 50 DIAA Cc1ccccc1NC(=O)N1CCC[C@H]1c1cc(C(C)C)no1 64985060 TZZMPDUOYPYSTN-INIZCTEOSA-N 313.401 4.475 0 50 DIAA CC[C@@H](C)Sc1ncc(-c2[nH]cnc2-c2ccccc2)cn1 65382218 XCPCGMRZINEAOX-GFCCVEGCSA-N 310.426 4.424 0 50 DIAA CCc1csc([C@H]2CCCN(c3ccncc3Cl)C2)n1 225560544 IXORQLGKLURYLR-NSHDSACASA-N 307.850 4.138 0 50 DIAA C[C@H]1C2=C([C@H](C)C[C@H]1S(=O)(=O)c1ccccc1)[C@H]1C=C[C@H]2C1 230118784 ILNDWVYKQRIFHI-LFYQSXPISA-N 314.450 4.007 0 50 DIAA Cc1cc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)nn1C(C)(C)C 252527829 DLQXCLMNAXKFAH-DOTOQJQBSA-N 317.477 4.131 0 50 DIAA Cc1nc2c(CNc3ccc([C@@H]4CCOC4)cc3)cccc2o1 1775991382 KUVISOXAOLTKKH-MRXNPFEDSA-N 308.381 4.252 0 50 DIAA c1ccc2c(c1)CCN(Cc1ccc([C@H]3CCCCO3)o1)CC2 2356155857 PHNPLPZNFOJPTH-LJQANCHMSA-N 311.425 4.122 0 50 DIAA O=C(CCc1ccccc1)Nc1ccc(Cc2ccncc2)cc1 36073 BPCOLXQLBWHUTB-UHFFFAOYSA-N 316.404 4.244 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 352764 KUJBNEHZPLWFTD-ZWKOTPCHSA-N 319.832 4.372 0 50 DIAA O=C(CSCc1ccccc1Cl)Nc1ccccc1F 453592 NQAOHMVTVMQMGV-UHFFFAOYSA-N 309.793 4.351 0 50 DIAA Cc1cc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc(C)c1Cl 1217226 YENKGMFBYKZYGJ-ZIAGYGMSSA-N 309.837 4.125 0 50 DIAA Cc1ccccc1C(=O)Nc1ccc(NC(=O)CC(C)C)cc1 9259096 FKUJCTFPONEVEW-UHFFFAOYSA-N 310.397 4.232 0 50 DIAA CC[C@@H](C)CN1CCOc2ccc([C@H](O)CC(C)C)cc2C1 39399679 GFIHLSCKPHFVKK-CRAIPNDOSA-N 305.462 4.007 0 50 DIAA CC(C)n1nccc1C(=O)Nc1cc(Cl)c(F)c(Cl)c1 225428584 RRMHHJYHLRUFKW-UHFFFAOYSA-N 316.163 4.162 0 50 DIAA O=C(Nc1ccc2c(c1)COC2)N1CCC=C(c2ccccc2)C1 225477745 JBGGUFZCOIEFNX-UHFFFAOYSA-N 320.392 4.038 0 50 DIAA Brc1ccc2c(CN3CCCCCC3)c[nH]c2c1 257938944 FWPBOFKABUQIIZ-UHFFFAOYSA-N 307.235 4.306 0 50 DIAA O=C(Nc1ncc(C2CCCCC2)s1)NC1CC(F)(F)C1 277140199 VOAFPLIFNCRSHP-UHFFFAOYSA-N 315.389 4.110 0 50 DIAA O=C(c1[nH]c2ccccc2c1Cl)N1CC[C@H](C2CCC2)C1 665679206 KCTZHRVDPJOOGX-LBPRGKRZSA-N 302.805 4.084 0 50 DIAA Oc1ccc2ccc(-c3ccc(O)c(OC(F)(F)F)c3)nc2c1 1772813931 BMZLRCMEPDASGN-UHFFFAOYSA-N 321.254 4.212 0 50 DIAA CC1([C@@]2(C)C[C@H]2NC(=O)C2(c3ccccc3)CC(F)(F)C2)CC1 1875392402 SATOWYKKHBUDFP-PBHICJAKSA-N 319.395 4.048 0 50 DIAA Cc1ccccc1NC[C@@H](O)Cn1c(C)c(C)c2ccccc21 106219 IXHIKKBSKAKOPK-QGZVFWFLSA-N 308.425 4.040 0 50 DIAA Cc1cccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c1C 122322 VCUAVOBZPQTNOM-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA CCN(CC)C(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 188803 MHHOOEQCZIIIGO-ZDUSSCGKSA-N 304.821 4.110 0 50 DIAA aggregator COc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccccc1C 1066245 JMIIHERMKLHIMM-LBPRGKRZSA-N 319.788 4.063 0 50 DIAA O=C(Nc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 3895240 BANILFSZVAQDHJ-UHFFFAOYSA-N 304.821 4.430 0 50 DIAA Cn1cc(C(=O)CSc2nc3ccccc3o2)c2ccccc21 9422325 BIMFCAHLWSZVEK-UHFFFAOYSA-N 322.389 4.295 0 50 DIAA Cc1cccc(NC(=O)C(C)(C)Oc2ccc(Cl)c(C)c2)n1 13745232 XVWCTESLTHRORV-UHFFFAOYSA-N 318.804 4.148 0 50 DIAA C[C@H]1CCCCN1C(=O)c1cc(Br)ccc1Cl 16603075 VZSOUFPTVXUZEC-VIFPVBQESA-N 316.626 4.117 0 50 DIAA C[C@H](CN1CCC(c2ccccc2)CC1)n1cnc2ccccc21 20560608 ADTMMJMRIAFLAX-QGZVFWFLSA-N 319.452 4.477 0 50 DIAA c1ccc2c(c1)sc1ccc(-c3nc4c([nH]3)CCNC4)cc12 97742833 MWEHUYMQNBXAQL-UHFFFAOYSA-N 305.406 4.090 0 50 DIAA Cc1ccc(OCc2nc3ccccc3n2C[C@@H]2CCCO2)cc1 225506630 QDEAXEMZYFNJHE-KRWDZBQOSA-N 322.408 4.103 0 50 DIAA CCOc1ccc(Oc2cc(C)nc(-c3cccnc3)n2)cc1 301130410 TVXKJAJUSJVZJA-UHFFFAOYSA-N 307.353 4.038 0 50 DIAA Cc1cccc([C@H](C)NC(=O)c2cccnc2SC(F)F)c1 837165890 AWHKYQGWXJPKIA-NSHDSACASA-N 322.380 4.196 0 50 DIAA CCCn1c(C)nc2cc(NC(=O)c3cccn3C3CC3)ccc21 952978788 CDCFNYHQLYFNKV-UHFFFAOYSA-N 322.412 4.143 0 50 DIAA Clc1cc2ccccc2c(N2CCC([C@@H]3CCOC3)CC2)n1 1875336636 DIEGTNXNBPATGJ-OAHLLOKOSA-N 316.832 4.141 0 50 DIAA CC(=O)N1c2ccc(N)cc2[C@@](C)(c2ccccc2)CC1(C)C 198966 RTWPATFTOPMBPW-HXUWFJFHSA-N 308.425 4.110 0 50 DIAA COc1ccc(-c2cc3cc(Cl)ccc3oc2=O)cc1OC 297712 KHYCCMHQWABAAN-UHFFFAOYSA-N 316.740 4.131 0 50 DIAA biogenic COc1ccc(CCCC(=O)Nc2cc(F)ccc2C)cc1 304338 HOOLAJOWMOOLIV-UHFFFAOYSA-N 301.361 4.104 0 50 DIAA CCOC(=O)N[C@@H](c1cccc(Cl)c1)[C@H]1CCCCCC1=O 1394519 VTSQWOUUCINPRV-HOCLYGCPSA-N 323.820 4.277 0 50 DIAA Cc1cc(C)c(NC(=O)[C@H]2CCCN2Cc2ccccc2)c(C)c1 3140925 OXIANEDSBSKEQN-LJQANCHMSA-N 322.452 4.215 0 50 DIAA c1cncc(CNCc2ccc(OCc3cccs3)cc2)c1 4413544 IUHUTTRDPJPGER-UHFFFAOYSA-N 310.422 4.012 0 50 DIAA CCSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2 5246774 LXKHUPPINUSAQH-UHFFFAOYSA-N 314.454 4.415 0 50 DIAA CC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1 6297249 VCEARKJLAMFJAB-UHFFFAOYSA-N 302.443 4.066 0 50 DIAA CCCC(=O)Nc1cccc(NC(=O)c2ccc(CC)cc2)c1 9141909 TWVHREOFJXAUKF-UHFFFAOYSA-N 310.397 4.240 0 50 DIAA CCCO[C@H]1CCCN(Cc2ccc(F)c(C(F)(F)F)c2)C1 1529100021 MMSORIWZIBPIPB-ZDUSSCGKSA-N 319.342 4.236 0 50 DIAA O=C(COc1ccc2ccccc2c1)NCCC1=CCCCC1 87063 PILUTNOEZXEAPJ-UHFFFAOYSA-N 309.409 4.225 0 50 DIAA C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1 146608 PLRRFMOUSARSTF-ZDUSSCGKSA-N 306.361 4.422 0 50 DIAA Brc1ccc(-c2csc(N3CCCC3)n2)cc1 308613 IRARKVLHMVETPL-UHFFFAOYSA-N 309.232 4.173 0 50 DIAA COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)CCC2 314845 KTGKNQWICXFJMP-UHFFFAOYSA-N 301.773 4.090 0 50 DIAA O=C1c2ccccc2CC[C@H]1n1nc(-c2ccccc2)oc1=S 392172 CYSXRDZPZVMRAN-OAHLLOKOSA-N 322.389 4.243 0 50 DIAA Nc1cc(-c2ccc(Cl)cc2)nn1-c1cccc(Cl)c1 2532581 KOZPTYXSDZIOTQ-UHFFFAOYSA-N 304.180 4.428 0 50 DIAA CC(=O)C(C(C)=O)[C@@H](SCc1ccccc1)c1ccccc1 12379261 JMQBLPOOJULHSP-IBGZPJMESA-N 312.434 4.455 0 50 DIAA C[C@@](O)(Cc1ccccc1)[C@H](c1ccccc1)c1ccccn1 71767149 QBEJZUUBBPSLBX-NHCUHLMSSA-N 303.405 4.207 0 50 DIAA Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C)cc2)nn1 72115992 RVYFPUDPANWOAK-UHFFFAOYSA-N 319.364 4.138 0 50 DIAA CCN(CC)CCCc1ccccc1NC(=O)c1cccs1 96028028 DNSTYZDZSWUJKY-UHFFFAOYSA-N 316.470 4.275 0 50 DIAA COc1cccc(Oc2ccc(NC(=O)c3cc[nH]c3C)cc2)c1 175722410 INQUZRKQKBLIJX-UHFFFAOYSA-N 322.364 4.376 0 50 DIAA CC(=O)N(C)[C@@H](c1ccccc1)c1ccccc1Br 1288523383 LBZYLMVDEOUCAF-INIZCTEOSA-N 318.214 4.017 0 50 DIAA Cc1cccc(N2CCC(Nc3ncc(Cl)cc3F)CC2)c1 1529196073 UGLMRGUAIDIKLY-UHFFFAOYSA-N 319.811 4.263 0 50 DIAA Cc1nc2c(o1)CCC[C@H]2CC(=O)O[C@H]1CCC=CCCC1 2325769410 RUCWGCSYASFDDG-GJZGRUSLSA-N 303.402 4.225 0 50 DIAA O=C(Nc1nc(-c2cccc3ccccc23)cs1)[C@H]1CCCO1 35711 PBGURQHFCPVZKE-MRXNPFEDSA-N 324.405 4.081 0 50 DIAA CSc1c(CC(=O)Nc2ccc(C)cc2)n(C)c2ccccc12 119767 XETWQGUICWHLEZ-UHFFFAOYSA-N 324.449 4.390 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCc2ccccc21 157244 GWJWEIZZKNTXHF-UHFFFAOYSA-N 318.376 4.243 0 50 DIAA COc1cc(Cl)ccc1NC(=O)N(C)Cc1ccccc1 400420 GYJHKIJPEBULMX-UHFFFAOYSA-N 304.777 4.013 0 50 DIAA O=S(=O)(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1 442483 QFMIVGGIWMMZFP-UHFFFAOYSA-N 324.405 4.231 0 50 DIAA Cc1ccccc1-c1nc(-c2ccccc2Br)no1 442823 FGWXDQSEPHBFPB-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA Cc1ccc(CC(=O)Nc2ccc(Br)cc2F)cc1 463258 ODAYQLOQPVBYMU-UHFFFAOYSA-N 322.177 4.078 0 50 DIAA Cc1cccc2sc(NC(=O)Cc3ccc(Cl)cc3)nc12 1049219 VXQUCNXGKDDNGJ-UHFFFAOYSA-N 316.813 4.439 0 50 DIAA S=C(Nc1ccccc1)Nc1ccc(Cc2ccncc2)cc1 1153015 SCRVLHDRQWSVMA-UHFFFAOYSA-N 319.433 4.481 0 50 DIAA CCCCOc1ccc(C(=O)N2CCCc3ccccc32)cc1 2751473 CTJLWILDMIVIKO-UHFFFAOYSA-N 309.409 4.459 0 50 DIAA Cn1c(SCc2ccccc2Cl)nnc1-c1cccs1 4986279 CHGGXQBRNYSNET-UHFFFAOYSA-N 321.858 4.489 0 50 DIAA CCCCc1c(-c2ccccc2)[nH]c(-c2ccccc2O)[n+]1[O-] 5421410 YKINMGJFADMFPX-UHFFFAOYSA-N 308.381 4.030 0 50 DIAA Cc1ccc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)o1 12076334 OXLKEJBDQSLVKG-HNNXBMFYSA-N 317.816 4.336 0 50 DIAA CCc1noc(C)c1C(=O)NC1CCC(C(C)(C)CC)CC1 13329827 GJDZPHWFTMELIU-UHFFFAOYSA-N 306.450 4.270 0 50 DIAA C[C@@H](NCc1cccc(Cl)c1Cl)[C@@H](O)c1ccccc1 20312688 YSZXGHITYXCDQV-BDJLRTHQSA-N 310.224 4.205 0 50 DIAA CCCN(Cc1cccnc1)Cc1ccc([C@@H]2CCCCO2)o1 55415096 BKPHIHMOJBBTCS-SFHVURJKSA-N 314.429 4.328 0 50 DIAA CCCCCC(=O)NC(C)(C)CN(C(=O)CCCCC)C1CC1 170595607 LQBQVJUSFINETN-UHFFFAOYSA-N 324.509 4.033 0 50 DIAA CCC(CC)n1nc(C)cc1C(=O)N1CCC[C@@H]1C1CCCC1 179933571 TXYPLCIETRQINB-QGZVFWFLSA-N 317.477 4.347 0 50 DIAA CCc1cccc2c(C3CCN(Cc4cocn4)CC3)c[nH]c12 191936373 RWIOBZOPDXSNNI-UHFFFAOYSA-N 309.413 4.098 0 50 DIAA CC(C)c1cnc(NC(=O)c2ccccc2OC2CCC2)s1 607872652 XEQDTCKVLYZKHF-UHFFFAOYSA-N 316.426 4.450 0 50 DIAA CC[C@]12C[C@@H]1CN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C2 1772804461 AMJIPPIKJDJDJB-RHSMWYFYSA-N 303.833 4.020 0 50 DIAA O=C(/C=C/c1ccc(-c2ccccc2)cc1)NCc1cncs1 2325741518 BZSQLITUPFTOJJ-DHZHZOJOSA-N 320.417 4.140 0 50 DIAA Cc1cccc(NC(=O)COc2ccc(Cl)cc2Cl)c1 28122 PTQGFJJFWQDALU-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1 68327 FJWVJMKDPYTVIQ-UHFFFAOYSA-N 302.330 4.103 0 50 DIAA Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1C 571018 AJIQSOPMKSWUDY-UHFFFAOYSA-N 311.406 4.257 0 50 DIAA COc1ccc(NC(=O)CCCOc2ccccc2)cc1Cl 1777410 JYRAEJJAHRLRAT-UHFFFAOYSA-N 319.788 4.146 0 50 DIAA O=C(NCc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 2141297 SQPQJPMTXCRCNM-UHFFFAOYSA-N 318.682 4.274 0 50 DIAA COc1ccc(CNCc2ccc3ccccc3c2)c(OC)c1 4891824 JMWXUYGKDQRTIM-UHFFFAOYSA-N 307.393 4.147 0 50 DIAA O=C(c1cc(-c2ccccc2)no1)N1CCC[C@@H]1c1cccs1 21790732 OEQQNUKJBMMEIE-OAHLLOKOSA-N 324.405 4.380 0 50 DIAA O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]1c1cccc(F)c1 36621161 WICNXSKROGRIRX-MRXNPFEDSA-N 320.314 4.473 0 50 DIAA Cc1c(-c2ccccc2)ncn1CCc1nc2c(s1)CCC2 65534284 ZQGSTABDXWOLMR-UHFFFAOYSA-N 309.438 4.046 0 50 DIAA Cc1ccc2ncccc2c1-c1ccc(C(=O)NCC(C)C)o1 96137928 UVNSOZJNMDDEMW-UHFFFAOYSA-N 308.381 4.189 0 50 DIAA CCOc1ccc2ccccc2c1-c1ncccc1C(=O)N(C)C 97823468 ACMKREBVTBJNJA-UHFFFAOYSA-N 320.392 4.002 0 50 DIAA CC(=O)Oc1ccc([C@@H]2OC[C@H]3[C@@H](C)C=C(C)[C@H]2[C@@H]3C)cc1 239412454 SRZZJSRTPWVXAD-SFNLVJQVSA-N 300.398 4.148 0 50 DIAA C[C@H](N[C@@H]1CC(C)(C)Oc2ccccc21)c1ccncc1F 242317057 YWYYVRORTUXFDG-BLLLJJGKSA-N 300.377 4.174 0 50 DIAA C[S@](=O)Cc1ccccc1N[C@@H]1CCC[C@@H](C(F)(F)F)C1 249177606 GFZIKJSHUNTRHU-ZNLKAECVSA-N 319.392 4.098 0 50 DIAA C[C@H]1CCCCCN1C(=O)Cc1cccc(Cl)c1Cl 622372981 APVPHESIBLEYKP-NSHDSACASA-N 300.229 4.327 0 50 DIAA Fc1c(-c2cccc([C@@H]3COCCN3)c2)cccc1C(F)F 630054291 MSCROYOCEKBQNU-HNNXBMFYSA-N 307.315 4.091 0 50 DIAA O=C(NC1CC1)c1ccc(NCC2CCCCC2)cc1Cl 1615582526 IONOADCSYSPPMV-UHFFFAOYSA-N 306.837 4.224 0 50 DIAA Fc1ccc(-c2nccn2CC[C@@H]2CCCOC2)cc1Cl 1857677319 WBXYTTAJSGCDRP-LBPRGKRZSA-N 308.784 4.159 0 50 DIAA Cc1cccc(NS(=O)(=O)c2sccc2C2CC2)c1C 2325866639 SUUBBRAIMMIKJS-UHFFFAOYSA-N 307.440 4.043 0 50 DIAA COc1ccc(OCC(=O)Sc2ccc(Cl)cc2)cc1 132961 RXTIHFDJASTOOR-UHFFFAOYSA-N 308.786 4.046 0 50 DIAA CCOc1ccccc1OCC(=O)Nc1ccc(Cl)cc1C 145221 FYMAHORPIQRZIO-UHFFFAOYSA-N 319.788 4.065 0 50 DIAA CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2cccnc2)no1 204087 CNZRMWDMRMJYHB-UHFFFAOYSA-N 315.760 4.099 0 50 DIAA Cc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1Cl 315921 XCDGNQCQHRLLAF-UHFFFAOYSA-N 305.164 4.001 0 50 DIAA Cc1cc(=O)oc2cc(OCc3cccc(F)c3)c(Cl)cc12 317798 LZQFYCAPHWNURJ-UHFFFAOYSA-N 318.731 4.473 0 50 DIAA Cc1cc(Br)cc(C)c1NC(=O)c1ccc(F)cc1 398585 ACJKRJOCOYKKRG-UHFFFAOYSA-N 322.177 4.457 0 50 DIAA CC(C)OP(=O)(OC(C)C)[C@@H](O)c1ccc(Cl)cc1 1833937 HHXAPODRXNWZLQ-CYBMUJFWSA-N 306.726 4.374 0 50 DIAA C[C@H]1C[C@@H](OC(=O)NC(C(F)(F)F)C(F)(F)F)CC[C@H]1C 4099922 SZSOGTRGOFUSDT-CSMHCCOUSA-N 321.261 4.031 0 50 DIAA biogenic C[C@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O 45068784 GBXAZGMVVOKMOU-GFCCVEGCSA-N 304.773 4.182 0 50 DIAA c1cc2cc(-c3ccc(-c4nc(C5CC5)no4)cn3)ccc2[nH]1 72153881 KXCFPNIKNUJWAE-UHFFFAOYSA-N 302.337 4.157 0 50 DIAA CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2cncn2C2CC2)C1 91964613 ZHMCUVXZRNOFHM-IBGZPJMESA-N 315.461 4.093 0 50 DIAA O=C(Nc1ccnc(Oc2ccccc2Cl)c1)N1CCCC1 173672944 AFNXVDDFPXGZJI-UHFFFAOYSA-N 317.776 4.155 0 50 DIAA CCc1oc2c(NC(=O)[C@@H]3CC[C@H](N)C3)cc(Cl)cc2c1C 215237385 WOAAUGAIYOEYNQ-PWSUYJOCSA-N 320.820 4.023 0 50 DIAA Cc1nccnc1[C@H](C)N[C@H](C)c1oc2ccc(F)cc2c1C 241447028 NQPBLLCMERHWRJ-QWHCGFSZSA-N 313.376 4.391 0 50 DIAA CCCCN(Cc1ccco1)C(=O)NCc1cccc(C)c1 426548792 OBCAPBHKDUYTCP-UHFFFAOYSA-N 300.402 4.100 0 50 DIAA Clc1ccc(-c2noc(CCc3ccco3)n2)c(Cl)c1 445462780 MPQVCJNQGPFDNY-UHFFFAOYSA-N 309.152 4.422 0 50 DIAA Cc1cccc2oc(C(=O)N[C@H](C)c3cnn(C(C)C)c3)cc12 932633934 UNSUZXCAJYPBOT-CYBMUJFWSA-N 311.385 4.010 0 50 DIAA CC(C)(C)N1CC[C@@H](n2ccnc2-c2cccc3ncccc23)C1 1857705759 ULKVBOXDIMUUKR-OAHLLOKOSA-N 320.440 4.144 0 50 DIAA C[C@@H]1C[C@@H](CCNC(=O)NC[C@@H]2CC3CC2C3)CC(C)(C)C1 2325879768 HKHJFCHTYUFVOA-AKNDPVLGSA-N 306.494 4.184 0 50 DIAA O=c1ccn(-c2ccc(F)cc2)c2cc(-c3ccncc3)ccc12 2325887729 LZWNUVKDMRLKCX-UHFFFAOYSA-N 316.335 4.192 0 50 DIAA O=C(Nc1ccccc1Br)c1ccc(Cl)cc1 59200 GYMKCUYDMAFXQR-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA CCc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1 176195 KGLGPAFCBCJDCH-UHFFFAOYSA-N 306.365 4.465 0 50 DIAA CCC1CCC(N2CCN(c3cccc(Cl)c3)CC2)CC1 183027 CRYYZDDTNXNDBH-UHFFFAOYSA-N 306.881 4.431 0 50 DIAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(Cl)cc1 311601 JZVKTECSYXJMAE-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA CCOc1ccc(NC(=O)CCCc2ccc(OC)cc2)cc1 361040 WTHYUFFJXSREES-UHFFFAOYSA-N 313.397 4.055 0 50 DIAA O=C(OC1CCC(OC(=O)c2ccccc2)CC1)c1ccccc1 398358 ZLWCKIITGASJBS-UHFFFAOYSA-N 324.376 4.012 0 50 DIAA COc1ccc(C(=O)N[C@@H](c2ccccc2)C2CCCC2)cc1 621711 NHIDVOMIDNNKOV-IBGZPJMESA-N 309.409 4.357 0 50 DIAA O=C(NCc1ccccc1)c1ccccc1CCc1ccccc1 1192010 KMBNPVIKZADWDN-UHFFFAOYSA-N 315.416 4.402 0 50 DIAA Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1 4285075 BJJGRBKSXGAUDN-UHFFFAOYSA-N 306.394 4.107 0 50 DIAA CCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12577272 SQWLVPQNCVTYJN-LJQANCHMSA-N 321.420 4.185 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)c1cc(F)c(F)c(F)c1F 15317483 GYKBPQSYSVUKHA-UHFFFAOYSA-N 317.669 4.457 0 50 DIAA CCc1cc2c(=O)n(-c3cccc(Cl)c3)c(=S)[nH]c2s1 17056359 XEYNXNFLWUVDJD-UHFFFAOYSA-N 322.842 4.326 0 50 DIAA Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)C(=O)O)O2 21983147 QWPNLVBAEZJBMI-JEOXALJRSA-N 320.429 4.292 0 50 DIAA endogenous,in-man Cc1nc(C(=O)N2CCCC[C@@H]2CCc2cccs2)cs1 77353439 XWJYKKOCZONRKN-CYBMUJFWSA-N 320.483 4.141 0 50 DIAA C[C@@H](NC(=O)N1C[C@H]2CC[C@H]1C2)c1ccc(-c2cccnc2)cc1 110657573 ZZZIYDDYQLELCB-VCBZYWHSSA-N 321.424 4.004 0 50 DIAA Cc1c(CN[C@@H](C)c2cc(Cl)cc(Cl)c2F)cnn1C 692332449 WVIIPQOYKGEIHA-QMMMGPOBSA-N 316.207 4.025 0 50 DIAA Cc1cc(C)c(-c2nc([C@@H]3CCOC4(CCCC4)C3)no2)o1 897191394 YLXDNVZMMICBMP-CYBMUJFWSA-N 302.374 4.153 0 50 DIAA CCc1cc(NCC(c2ccccc2)c2ccccc2)ncn1 1654886512 SEIYRXDTAIGWMH-UHFFFAOYSA-N 303.409 4.283 0 50 DIAA O=C(Nc1cccc(Br)c1)[C@H]1C[C@H]1c1ccccc1 409457 WMBYMNJEMSNTLP-GJZGRUSLSA-N 316.198 4.191 0 50 DIAA CC(=O)c1cccc(NC(=O)c2c(Cl)cccc2Cl)c1 442532 DEFUBEBESMQFEB-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA COc1cc(NC(=O)c2cc(C)ccc2C)c(OC)cc1Cl 514737 MVGBBGONSDUMPU-UHFFFAOYSA-N 319.788 4.226 0 50 DIAA COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1O 1233195 VZHFQSZZDKJKQR-UHFFFAOYSA-N 307.349 4.115 0 50 DIAA Cc1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 1403904 DSWNKUCROLLVFJ-UHFFFAOYSA-N 317.723 4.438 0 50 DIAA Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1C 2762503 RFMCNPJGDBGOTJ-UHFFFAOYSA-N 309.394 4.074 0 50 DIAA CCCC[C@@H](CC)CNC(=O)c1ccccc1Br 2988840 XDZKZPWWMWGIGX-GFCCVEGCSA-N 312.251 4.395 0 50 DIAA CCc1nc2ccccc2c(NC(=O)Cc2ccccc2)c1C 13228380 IPCRAOBWNXMFKM-UHFFFAOYSA-N 304.393 4.287 0 50 DIAA biogenic O=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CCCC1 13320404 XPJFTYJLEJAIIW-UHFFFAOYSA-N 306.715 4.423 0 50 DIAA CCCCc1ccc(S(=O)(=O)Nc2ccc(C)c(F)c2)cc1 14256426 IMNFRJWTAODUKX-UHFFFAOYSA-N 321.417 4.278 0 50 DIAA CCc1ccc2occ(CC(=O)Nc3ccc(Cl)cn3)c2c1 16527156 WNJDOMWXUKJFBM-UHFFFAOYSA-N 314.772 4.225 0 50 DIAA Cc1cccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)c1 16606846 SKQYXGOAMXHCRF-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA C[C@H]1CCC[C@@H](N2CCN(Cc3cccc(Cl)c3)CC2)C1 19831642 NIRUOPOIPAZYMS-MAUKXSAKSA-N 306.881 4.036 0 50 DIAA FC(F)(F)CCc1ccnc(-c2cccc3cccnc23)n1 71746533 VMWOGVQUFVKSBS-UHFFFAOYSA-N 303.287 4.187 0 50 DIAA FC(F)(F)CCc1ccnc(NCc2cccc3[nH]ccc23)n1 71759879 GKWOIOFOCJMZPD-UHFFFAOYSA-N 320.318 4.065 0 50 DIAA CCCOc1cc2c(cc1Br)ncn2C(C)(C)C 74937766 IAJJHJVNODDTOT-UHFFFAOYSA-N 311.223 4.343 0 50 DIAA in-vitro Cc1ncc(C(=O)N2CCCC[C@H]2CCc2cccs2)s1 91624805 FQBBBSCWZVGPAV-ZDUSSCGKSA-N 320.483 4.141 0 50 DIAA Fc1c(Cl)cccc1OCc1csc([C@H]2CCCO2)n1 185509978 WYPKDEWISOWXLO-GFCCVEGCSA-N 313.781 4.366 0 50 DIAA Cc1ccc2cccc(C(=O)N3CC=C(c4ccccc4)C3)c2n1 378604207 FZQOYBKCDIPDQA-UHFFFAOYSA-N 314.388 4.083 0 50 DIAA C[C@@H](NC(=O)c1cccc(-c2ccc(O)cn2)c1)C1=CCCCC1 534633558 FZHLMVOGMOYCIY-CQSZACIVSA-N 322.408 4.073 0 50 DIAA C=Cc1cccc(CN2CCC([C@@H](O)c3cccs3)CC2)c1 952961413 HNGFGTDGPHIBRK-LJQANCHMSA-N 313.466 4.337 0 50 DIAA CC(C)c1ncncc1NC(=O)Cc1cc(Cl)ccc1Cl 2325782499 AJTARVCDMCJGRV-UHFFFAOYSA-N 324.211 4.088 0 50 DIAA CC[C@@H]1C[C@@](C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O 345742 PEYZSMZLBSGKLF-PXAZEXFGSA-N 316.426 4.383 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)NC1CCCCCCC1 473887 STQMMRWPCOGBIR-ZDUSSCGKSA-N 309.837 4.336 0 50 DIAA COC(=O)c1ccccc1SCc1ccccc1SC 1397950 KKOZKEZHPUEODL-UHFFFAOYSA-N 304.436 4.487 0 50 DIAA C[C@H](CCc1ccccc1)NC(=O)CCSc1ccccc1 2876129 BQBGPXYGZLYFPM-MRXNPFEDSA-N 313.466 4.306 0 50 DIAA Cc1ccc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2c1 6276202 XDCTYLRSTAUCFK-UHFFFAOYSA-N 316.813 4.439 0 50 DIAA Cc1nn(-c2ccccc2)c2sc(-c3n[nH]c(=S)o3)cc12 6498222 YNKDEHKXKOAEBW-UHFFFAOYSA-N 314.395 4.108 0 50 DIAA FC(F)(F)c1ccnc(Oc2ccc(Br)cc2)n1 16159611 ASUVFSFZQYQOSX-UHFFFAOYSA-N 319.080 4.050 0 50 DIAA in-vitro O=C(O)c1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O 20068867 YYIHFZGBMOICLI-UHFFFAOYSA-N 314.728 4.036 0 50 DIAA O=Cc1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2 25692635 KSGHZBIXFLLYND-UHFFFAOYSA-N 302.329 4.172 0 50 DIAA O=C(Nc1cccc(F)c1)N1CCC[C@H]1c1ccccc1F 36621144 RYNNXDGBWBOCDD-INIZCTEOSA-N 302.324 4.334 0 50 DIAA CSc1ccc(CN2CCN(c3ccc(C)cc3)CC2)cc1 55291843 WSFGXUCOVREYGQ-UHFFFAOYSA-N 312.482 4.039 0 50 DIAA Cc1cc(C)c2[nH]c(C(=O)N(C)C3CCSCC3)c(C)c2c1 91441011 FZIQJOOZVZQGKK-UHFFFAOYSA-N 316.470 4.061 0 50 DIAA CC(C)(NCc1ccc(Cl)c2cccnc12)c1nccs1 118847827 RNVKHQLROXIRPN-UHFFFAOYSA-N 317.845 4.370 0 50 DIAA CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 140890803 ORJHHWLQYWLQBI-UHFFFAOYSA-N 316.376 4.331 0 50 DIAA in-vitro Fc1cc(Br)c(C(F)F)c(Br)c1 263624360 PSFUPQYBXULAGU-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA CCc1ccc([C@@H]2CCCCN2c2nc([C@H](C)OC)ns2)o1 367163875 FJTVEODKIUDWGG-AAEUAGOBSA-N 321.446 4.133 0 50 DIAA CO[C@@H](C)c1cccc(-c2ccc(C(=O)NC(C)(C)C)o2)c1 426477639 WGAHHSZPBYZZKJ-LBPRGKRZSA-N 301.386 4.182 0 50 DIAA CSc1cccc(CN(C(=O)c2c(C)noc2C)C(C)C)c1 952980781 IJOFJMZBNNUITR-UHFFFAOYSA-N 318.442 4.064 0 50 DIAA O=C(Nc1cncs1)C1(Oc2ccc(F)cc2)CCCCC1 2325854634 NSZUQEIRKMGCKO-UHFFFAOYSA-N 320.389 4.003 0 50 DIAA COC(=O)c1c(-n2c(C)ccc2C)sc2c1CCCCC2 102736 VZZVZPBYSZZWRY-UHFFFAOYSA-N 303.427 4.211 0 50 DIAA CCOc1ccccc1OC(=O)c1ccc(Br)cc1 149544 KSQJKYUIUCTPKZ-UHFFFAOYSA-N 321.170 4.067 0 50 DIAA COc1c(Cl)cc(Cl)cc1C(=O)NC1CCCCC1 186801 VZSLHNCHAQPMPD-UHFFFAOYSA-N 302.201 4.065 0 50 DIAA CCN(CC)c1ccc(NC(=O)c2cccnc2Cl)c(C)c1 557456 IXBSSYBJHDORMP-UHFFFAOYSA-N 317.820 4.142 0 50 DIAA O=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)cc1 1594925 HPGJOUYGWKFYQW-UHFFFAOYSA-N 318.328 4.125 0 50 DIAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 18245070 MTXFRKJRYHQEHH-IYBDPMFKSA-N 317.344 4.042 0 50 DIAA O=C(CC1CCCC1)N(Cc1ccccc1)Cc1nccs1 55281673 JFLQCOXIICNJQS-UHFFFAOYSA-N 314.454 4.252 0 50 DIAA CC(C)n1cc(C(=O)NCc2ccc(-c3ccccc3)cc2)cn1 77356652 FFDNVCFVDSAUGU-UHFFFAOYSA-N 319.408 4.061 0 50 DIAA O[C@H](CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1 96027157 ICDLQOJXUAQPBX-JOCHJYFZSA-N 323.480 4.455 0 50 DIAA COCC1(C(=O)N(C)Cc2ccc(-c3ccccc3)cc2)CCC1 102544137 WUNCWJKXENQNTI-UHFFFAOYSA-N 323.436 4.129 0 50 DIAA Cc1ccc(CCCN2CCCCC[C@H]2c2ccncc2)cn1 170607012 CWTIHQHMNMBFIY-FQEVSTJZSA-N 309.457 4.335 0 50 DIAA Cc1ccccc1CNc1ccc(Cl)c(C[S@@](C)=O)c1 195559019 KZAYLHKZQHUFOG-HXUWFJFHSA-N 307.846 4.139 0 50 DIAA C(=C1CCN(Cc2cnc(C3CC3)nc2)CC1)c1ccccc1 2325751570 PGLFKSWVLRHUEQ-UHFFFAOYSA-N 305.425 4.033 0 50 DIAA C[C@H]1CN(C(=O)Cc2cccc(Cl)c2Cl)c2cnccc21 2325786677 PNUPMYFYPCBTEP-JTQLQIEISA-N 321.207 4.081 0 50 DIAA CO[C@H](C1CC1)C(F)(F)CNCc1cccc(CC2CCC2)c1 2325842401 XFKMYHDDPOHVRZ-GOSISDBHSA-N 323.427 4.179 0 50 DIAA Cc1nc2c(-c3ccccc3)c(C)nn2c(N)c1-c1ccccc1 51619 COYLEYRJZHTLTR-UHFFFAOYSA-N 314.392 4.262 0 50 DIAA CCOc1ccc(NC(=O)COc2ccccc2C(C)C)cc1 133459 PSRAUVLBIQVYLJ-UHFFFAOYSA-N 313.397 4.226 0 50 DIAA Cc1cccc(-c2noc(-c3cccc(Br)c3)n2)c1 204053 MWKIKTCPTPTVRC-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA S=C(NCc1cc(Cl)cc(Cl)c1)Nc1ccccc1 399676 JHPQQEFWDDUNQU-UHFFFAOYSA-N 311.237 4.480 0 50 DIAA CCCC(=O)Nc1ccccc1NC(=O)c1cccc(Cl)c1 462134 HXKQRGYMDUXHDL-UHFFFAOYSA-N 316.788 4.331 0 50 DIAA Clc1ccccc1CSc1ncc(-c2ccccc2)nn1 1117056 ZWPBRSKAFXERRU-UHFFFAOYSA-N 313.813 4.484 0 50 DIAA Cc1cc(C)c(NC(=O)CSc2ccc(F)cc2)c(C)c1 2875519 QSAPSQMFOTUEHM-UHFFFAOYSA-N 303.402 4.482 0 50 DIAA CC(=O)c1cccc(NC(=S)N2c3ccccc3C[C@@H]2C)c1 13519542 QTSRZGPCSXQDEZ-LBPRGKRZSA-N 310.422 4.037 0 50 DIAA Cc1ccccc1-c1cnnc(NCCc2ccccc2Cl)n1 15064746 PXKCGWISEHKYCY-UHFFFAOYSA-N 324.815 4.155 0 50 DIAA CC[C@@H]1CCc2sc(C(=O)N[C@H](C)c3ccncc3)cc2C1 16602978 QJXHXKPITHZZRI-CHWSQXEVSA-N 314.454 4.149 0 50 DIAA C[C@@H]1CO[P@](=O)([C@@H](NCc2ccccc2)c2ccccc2)O1 22014769 PDLSNYZPQRGGCF-UZSYQUHHSA-N 317.325 4.103 0 50 DIAA CCC[C@@H](C)CN1CCC(n2cc(C3CCCC3)nn2)CC1 55270566 QTMOMSKNOVUMIB-OAHLLOKOSA-N 304.482 4.009 0 50 DIAA C[C@@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1 64033699 KECPRZHCNCDSET-SECBINFHSA-N 300.196 4.035 0 50 DIAA in-vitro C[C@H](c1ccc(-c2cnc(Cl)cn2)cc1)N1CCCCC1 65489605 CADJLMVFELUGRD-CYBMUJFWSA-N 301.821 4.344 0 50 DIAA Cc1cc(C)c(C)c(OCc2csc([C@H]3CCCO3)n2)c1 152835315 LRHYODVFTNWNNU-OAHLLOKOSA-N 303.427 4.499 0 50 DIAA O=C(c1ccccc1)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)c1ccccc1 239328997 KAFIRIBTVAQVNC-INDMIFKZSA-N 302.373 4.191 0 50 DIAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2CC[C@H]3[C@@H](CC[C@H]21)C3(Cl)Cl 239347238 MMOSXTJWJAFEOQ-ZSAUSMIDSA-N 324.251 4.481 0 50 DIAA CO[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H](O)C[C@]4(C)CC[C@H]32)C1 257357547 OUMKTFKBXXEGOM-ADVLRGOMSA-N 304.474 4.325 0 50 DIAA CC(=O)c1ccc(-c2ccc([C@H](C)N3CCOCC3)cc2)s1 426383193 YXUBGOMNTYRBGR-ZDUSSCGKSA-N 315.438 4.011 0 50 DIAA C[C@H](c1ccc(-c2ccc(O)c(CO)c2)cc1)N1CCCCC1 534641274 QGDOOMDIZDPYAO-OAHLLOKOSA-N 311.425 4.098 0 50 DIAA Cc1ccc(-c2nc(CN(C)CCc3ccccc3)cs2)o1 613450070 RTUWXNOKMBNKDJ-UHFFFAOYSA-N 312.438 4.386 0 50 DIAA CC[C@@H](NC[C@H](O)c1ccccc1C(F)(F)F)c1ccccc1 765348937 LACVCRDFBBYGPI-SJORKVTESA-N 323.358 4.480 0 50 DIAA CCCC[C@@H](NC(=O)C1(c2ccccc2)CC1)c1cccnc1 822830894 DYCQFPWVWWTWKZ-GOSISDBHSA-N 308.425 4.161 0 50 DIAA CC(C)(C)SCc1nnc2sc(-c3cccc(F)c3)nn12 1772491176 TWPMESDRMRTNLO-UHFFFAOYSA-N 322.434 4.024 0 50 DIAA Clc1cnccc1-c1noc([C@H]2C[C@@]23CCc2ccccc23)n1 2325762171 JCRHYPQMMOPAEG-RDTXWAMCSA-N 323.783 4.157 0 50 DIAA CCc1ccnc(C(=O)Nc2cccc(-c3ccncc3)c2F)c1 2325824233 VKAUKHBKCSTDKU-UHFFFAOYSA-N 321.355 4.097 0 50 DIAA O=C(Nc1nc(-c2cccc3ccccc23)cs1)[C@@H]1CCCO1 35712 PBGURQHFCPVZKE-INIZCTEOSA-N 324.405 4.081 0 50 DIAA CCOc1ccc(NC(=O)NCc2cccc(Cl)c2)cc1 610180 XOUHERXXDVOYKM-UHFFFAOYSA-N 304.777 4.060 0 50 DIAA C[C@@H](NC(=O)CCCOc1ccc(Cl)cc1)c1ccccc1 1773611 JDEZFNQOUZSGDO-CQSZACIVSA-N 317.816 4.376 0 50 DIAA CNCC[C@H](Oc1cccc(C(F)(F)F)c1)c1ccccc1 2506697 OWRFQEWHKCKNEN-INIZCTEOSA-N 309.331 4.435 0 50 DIAA in-vitro CCOc1ccccc1NC(=O)Nc1ccc(OC)cc1C 6741525 SOOGIGFRQRQEOH-UHFFFAOYSA-N 300.358 4.046 0 50 DIAA C[C@H]1C[C@@H](C)CN(c2ncnc3sc4c(c23)CCCC4)C1 13645806 KSXNVEUDTLBOKI-TXEJJXNPSA-N 301.459 4.052 0 50 DIAA CC(=O)c1cc(CN2CC=C(c3ccc(F)cc3)CC2)cs1 215616443 HPKYOBZRKYHZTD-UHFFFAOYSA-N 315.413 4.379 0 50 DIAA O=[N+]1C(c2ccc(-c3ccccc3)cc2)=CN(O)[C@H]2CCCC[C@H]21 334157319 WCTJKYVODWDZRK-RBUKOAKNSA-N 321.400 4.447 0 50 DIAA C[C@@H]1C[C@@H](C(=O)N2CCC(OC3CCC3)CC2)CC(C)(C)C1 416254462 BGWSWRHDQRFDOD-HUUCEWRRSA-N 307.478 4.009 0 50 DIAA Cc1c(-c2ccc([C@H](C)N3CCCC3)cc2)cnn1C(F)F 426477716 KGEVBVWMBGXZCG-LBPRGKRZSA-N 305.372 4.410 0 50 DIAA CC1=CCN(C(=O)Nc2ccc(CCc3ccccn3)cc2)CC1 426613018 WSSLHKIDVULNRN-UHFFFAOYSA-N 321.424 4.051 0 50 DIAA CC(C)Oc1ccccc1C(=O)Nc1ncc(C(C)(C)C)s1 464100709 VRDNPQWNMBGXHT-UHFFFAOYSA-N 318.442 4.480 0 50 DIAA Cc1ccc([C@@H](C)NC2CCN(c3cccc(C)c3C)CC2)cn1 1506424737 MXJPKJVVHQMUBU-GOSISDBHSA-N 323.484 4.326 0 50 DIAA COc1cncc(/C=C/C(=O)OCc2ccc3ccccc3c2)c1 2325744396 ZYLAMKMNZKFBKF-VQHVLOKHSA-N 319.360 4.000 0 50 DIAA Cc1cnc(-c2cccc3scnc23)nc1-c1cccnc1 2325854457 FFYRKMRHIIZMFA-UHFFFAOYSA-N 304.378 4.124 0 50 DIAA CC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 102437 RXILIQBCXSGEDQ-GFCCVEGCSA-N 307.390 4.140 0 50 DIAA Cc1cccc(C(=O)Nc2ccc(C)cc2Br)c1 128742 VAPWOHIHNHWHOO-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA Cc1cc(Br)cc(C)c1NC(=O)/C=C/c1ccco1 451345 UDWSALCRGBKJPK-AATRIKPKSA-N 320.186 4.311 0 50 DIAA O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12 480016 ASNZTVAKQDBAGG-UHFFFAOYSA-N 317.138 4.132 0 50 DIAA COc1cc(SC)ccc1C(=O)NCc1ccc(Cl)cc1 859777 IXUPDXLUKAVTLE-UHFFFAOYSA-N 321.829 4.001 0 50 DIAA CCCCSc1nc2ccccc2c(=O)n1-c1ccccc1 1755540 YBXSAVOQBKTUIQ-UHFFFAOYSA-N 310.422 4.278 0 50 DIAA Cc1nn2c(NCC(C)C)c3c(nc2c1-c1ccccc1)CCC3 2237167 YWFFERYXOWUFSK-UHFFFAOYSA-N 320.440 4.261 0 50 DIAA Cc1ccc(OCCN2CCCCCC2)c(Br)c1 4986255 XNQDMJMGSQNSGY-UHFFFAOYSA-N 312.251 4.012 0 50 DIAA Fc1ccc(C2=CN3C(c4ccccc4)=CSC3=NN2)cc1 5773080 RRJOVZYQFWDWDB-UHFFFAOYSA-N 309.369 4.046 0 50 DIAA O=C(Cc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)cc1 6398668 PKZLDOZGINBSGL-UHFFFAOYSA-N 322.339 4.194 0 50 DIAA CC[C@H](C)c1ccccc1O[C@@H](C)C(=O)Nc1nccs1 9867746 FPDPYOWVXBFXKQ-RYUDHWBXSA-N 304.415 4.063 0 50 DIAA Cc1ccc(CN2CCC[C@H](c3[nH]ncc3CC(C)C)C2)s1 12244703 YCRYMKJIMDMTHY-HNNXBMFYSA-N 317.502 4.358 0 50 DIAA Cc1ccsc1CN[C@H](C)c1cnc(-c2ccncc2)nc1C 15076943 DFFGLXAKWFFMOZ-CYBMUJFWSA-N 324.453 4.068 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239174430 QAPNWNUZRUXEPP-PYXYIPKBSA-N 321.848 4.048 0 50 DIAA FC(F)(F)c1cccc([C@@H](NC2CCOCC2)C2CCC2)c1 367439707 WKWCHKGGXHOUDI-INIZCTEOSA-N 313.363 4.315 0 50 DIAA Clc1ccc([C@@H](NCc2nnc(C3CC3)s2)C2CC2)cc1 450665111 VOPVTNBXBGVXHL-HNNXBMFYSA-N 319.861 4.310 0 50 DIAA C[C@H]1CN(Cc2cc3ccccc3[nH]2)CCc2ccc(F)cc21 911595615 KPIXBVCNDJOJFN-AWEZNQCLSA-N 308.400 4.469 0 50 DIAA CSc1cccc(CN(C)C(=O)c2ccc(C)cc2F)c1 952989551 XLCFLQUDZNLNQH-UHFFFAOYSA-N 303.402 4.128 0 50 DIAA O=C(c1cc(Cl)ccc1O)c1ccccc1Br 58213 GBQHJGZKBNIMOF-UHFFFAOYSA-N 311.562 4.039 0 50 DIAA CC1=C(OC(=O)C(C)(C)C)C(C)(C)[C@@H](c2ccccc2)OC1=O 87350 MWPGVKRNZSBZPI-OAHLLOKOSA-N 316.397 4.174 0 50 DIAA O=C(Nc1cccc(Br)c1)c1ccc(Cl)cc1 361227 JMSAUSHYRKWSLE-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA CCc1c(C)sc(NC(=O)CCC2CCCCC2)c1C(N)=O 433677 DIHWEKNGLBZENY-UHFFFAOYSA-N 322.474 4.017 0 50 DIAA O=C(Nc1ccccn1)[C@@H]1CC1(c1ccccc1)c1ccccc1 451494 VSXROCFOJMOMHU-SFHVURJKSA-N 314.388 4.026 0 50 DIAA CCCC(CCC)C(=O)Nc1cccc(C(=O)NCC(C)C)c1 470066 BDZVPKUBTLMPLL-UHFFFAOYSA-N 318.461 4.227 0 50 DIAA COC(=O)[C@H](CC(=O)c1cccc(C)c1)c1ccc(Cl)cc1 1397636 BXAROCWNZVLMQX-MRXNPFEDSA-N 316.784 4.178 0 50 DIAA Cc1ccc2c(c1)sc[n+]2Cc1cccc(Br)c1 2871081 CCCMWUSWPWTOMI-UHFFFAOYSA-N 319.247 4.308 0 50 DIAA c1ccc(COc2ccccc2OCCNCc2ccco2)cc1 4869826 ITJZTQUKPBYIIB-UHFFFAOYSA-N 323.392 4.027 0 50 DIAA Cc1cccc(NC(=O)C2CCN(Cc3ccccc3)CC2)c1C 16606298 CFHZCXRBUGWUGU-UHFFFAOYSA-N 322.452 4.154 0 50 DIAA Cc1ccc(C)c([C@H]2CC(=O)Nc3c2cnn3C2CCCC2)c1 72116021 VDIUSAJPBJGQPG-MRXNPFEDSA-N 309.413 4.089 0 50 DIAA Cn1ccnc1[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 82108832 CCOFNABVGBPSNE-GFCCVEGCSA-N 324.255 4.107 0 50 DIAA Nc1ccc(-c2ccc(NC(=O)OCc3ccccc3)cc2)cn1 95495503 IQWGIKIHRRCWNG-UHFFFAOYSA-N 319.364 4.080 0 50 DIAA C[C@@H](NC[C@H](O)c1ccsc1)C1(c2ccccc2)CCCC1 225566219 IAWLZWWTFKQTMF-QAPCUYQASA-N 315.482 4.272 0 50 DIAA CC(C)(C)OC(=O)Nc1ncccc1C(=O)[C@H]1C[C@H]2CC[C@H]1C2 725346677 WNFGOWXNJMYRGM-OBJOEFQTSA-N 316.401 4.048 0 50 DIAA COc1cc(C)c(CNCc2csc(C)n2)cc1C(C)C 952979005 GKRJAJAQMDJESJ-UHFFFAOYSA-N 304.459 4.182 0 50 DIAA C[C@@H](NCc1cc(C(F)F)on1)c1nccc2ccccc12 1615057645 VNJAIRKLVGYUQJ-SNVBAGLBSA-N 303.312 4.011 0 50 DIAA Cc1ccc(CNC(=O)Nc2ccccc2C(F)(F)F)cc1O 1875302585 XEYLZFZJRIUGCL-UHFFFAOYSA-N 324.302 4.041 0 50 DIAA O=C1Cc2cc(-c3ccc(C(F)(F)F)cc3)cc3c2N1CCC3 2325776417 KMRQRMBELDXAPV-UHFFFAOYSA-N 317.310 4.208 0 50 DIAA CCc1cccc(-n2cc(-c3cccc4cnccc34)nn2)c1 2325855438 ZXYGANMTFWFSEI-UHFFFAOYSA-N 300.365 4.045 0 50 DIAA Cc1ccc2nc(NC(=O)/C=C/c3ccc(F)cc3)sc2c1 474514 OHVBYLUVBFHSOX-WEVVVXLNSA-N 312.369 4.396 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(OC(F)F)cc2C)cc1 609998 QEAOWGASMZPPKU-UHFFFAOYSA-N 322.311 4.249 0 50 DIAA c1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1 621707 WJQWBSJFOLVEPG-UHFFFAOYSA-N 304.397 4.364 0 50 DIAA Cc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1 1052479 IXPOFGRMEJOUTP-UHFFFAOYSA-N 305.381 4.050 0 50 DIAA O=c1c2cc(Cl)ccc2ncn1Cc1cccc2ccccc12 1098877 OCIKXNSVCOVPEL-UHFFFAOYSA-N 320.779 4.251 0 50 DIAA Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3Cl)c2c1 2326703 HIAUAYYICANJIN-UHFFFAOYSA-N 312.800 4.102 0 50 DIAA biogenic CCCCc1oc2c(c(=O)c1C)C(=O)C[C@@H](c1ccccc1)C2 2973872 LZZDOJDUUQQOKA-OAHLLOKOSA-N 310.393 4.204 0 50 DIAA CC(C)c1ccc(-c2csc(NC(=O)[C@@H]3CCCO3)n2)cc1 5913107 QUXDXGNEIXTVFB-HNNXBMFYSA-N 316.426 4.051 0 50 DIAA O=C(Nc1nccs1)c1ccccc1OCCc1ccccc1 10508002 LGSJPIDIHVMJSQ-UHFFFAOYSA-N 324.405 4.017 0 50 DIAA CC[C@@H]1CCCCN1Cc1coc2ccc(Cl)cc2c1=O 23281586 LSPRXSACERXIGE-CQSZACIVSA-N 305.805 4.211 0 50 DIAA Cc1cccc(-c2nn3c(N4CCCCC4)cc(C)nc3c2C)c1 40216750 QJABBNNSOAFHPH-UHFFFAOYSA-N 320.440 4.312 0 50 DIAA COc1ncccc1-c1c(CCC(C)=O)c(C)nc2ccccc12 65457283 FEPQKJZGMNTQTN-UHFFFAOYSA-N 320.392 4.135 0 50 DIAA COCCC[C@@H](C)C(=O)N1CCC[C@H]1c1cccc(C)c1C 182027866 XMNNVZGQCDBLKU-QAPCUYQASA-N 303.446 4.030 0 50 DIAA Cc1[nH]c2ccccc2c1C(=O)Nc1cc(C2CCCC2)nn1C 184026802 PBHFCUJOFDSEEH-UHFFFAOYSA-N 322.412 4.120 0 50 DIAA CC(C)[C@@H](Nc1ncc(C(F)(F)F)cc1Cl)c1ncc[nH]1 225814663 OPKABPUQCUVCAG-SNVBAGLBSA-N 318.730 4.286 0 50 DIAA CC(C)c1nc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)cs1 252550677 SXHPDTBWEXKWKM-UKRRQHHQSA-N 306.475 4.451 0 50 DIAA CC[C@@H](C)Oc1cccc(N[C@@H](c2cccnc2)c2ncc[nH]2)c1 280239261 VXVTVKPWBKVZPU-KDOFPFPSSA-N 322.412 4.184 0 50 DIAA Cc1cc2cc(NC(=O)[C@H](C)N(C)C3CCCCC3)ccc2o1 952966066 DDQBXENPDPPURI-AWEZNQCLSA-N 314.429 4.333 0 50 DIAA COc1cc(-c2cccc3nc(C)ccc23)cc(OC)c1OC 1239642934 JXRVNNLTGZRCAC-UHFFFAOYSA-N 309.365 4.236 0 50 DIAA CO[C@@H]1CCC[C@@]12CCCN(Cc1ccnc3ccccc13)C2 1704326144 YLSGFJCPPQOHGG-UXHICEINSA-N 310.441 4.016 0 50 DIAA Cc1ccc(C(C)(C)C)c(SCC(=O)Nc2nccs2)c1 108647 ZRUQJWVCIZUTHH-UHFFFAOYSA-N 320.483 4.480 0 50 DIAA FC(F)(F)c1cc(-c2cccs2)nc(N2CCCCC2)n1 213270 ZDJFHTFLHOCADK-UHFFFAOYSA-N 313.348 4.214 0 50 DIAA COc1ccc(C(=O)Nc2ccccc2C)cc1Br 303298 BRDOCKBGIQYFLC-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2cccc3c2CCCC3)c1 317438 CUYQFVPRRPKTES-UHFFFAOYSA-N 309.409 4.200 0 50 DIAA CC(=O)c1sc(Nc2cccc(C(F)(F)F)c2)nc1C 759286 HWAVCZVGPDXBNN-UHFFFAOYSA-N 300.305 4.417 0 50 DIAA O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)[C@@H]1CCCO1 1471452 ZGGMTRIEGMPAEC-INIZCTEOSA-N 324.405 4.081 0 50 DIAA CC(C)CC[C@H](C)N1CCC(n2cc(C(C)(C)C)nn2)CC1 48170757 FHLLYPKNSTXZDD-HNNXBMFYSA-N 306.498 4.037 0 50 DIAA CCOC(=O)N(C)c1c(C(=O)c2ccccc2)oc2ccccc12 48564225 MDPUNBKFWSNHLA-UHFFFAOYSA-N 323.348 4.257 0 50 DIAA CCc1nc(C)c(C(=O)N(Cc2ccc(C)cc2)[C@H](C)CC)o1 65526685 HPOCNJKVSHGMLJ-CQSZACIVSA-N 314.429 4.295 0 50 DIAA CC1=CC[C@@]([Si](C)(C)C)(S(=O)(=O)c2ccccc2)CC1 169827927 VHUTWXKNKPSEPQ-INIZCTEOSA-N 308.519 4.207 0 50 DIAA CC(C)[C@@H](NCc1ccc(OC(F)F)c(F)c1)c1ccncc1 170053554 SDASODUVCFULLE-MRXNPFEDSA-N 324.346 4.309 0 50 DIAA CC(C)(C)C1CCC(CN[C@H](Cc2ccccc2)C(=O)O)CC1 170612729 OCYFIDNYVBZYQN-DAWZGUTISA-N 317.473 4.124 0 50 DIAA CC[C@H](NC(=O)c1c(C)cccc1Cl)c1cc(C)ccn1 219366377 VBHNKUDCJOWDSA-AWEZNQCLSA-N 302.805 4.233 0 50 DIAA C[C@@H]1CCC[C@H](O[C@H](C)C(=O)N2CCC[C@@H]2C2CCCC2)C1 225434903 SZISVOIEURWTSH-XYVMCAHJSA-N 307.478 4.151 0 50 DIAA Cc1cc(N2CC[C@H](C)[C@@H]3CCCC[C@H]32)nc(-c2ccncc2)n1 230168012 IZFCNRXJMUSLIT-JCGIZDLHSA-N 322.456 4.252 0 50 DIAA O=C(c1cc2ccncc2s1)N1CC2(CCC2)[C@@H]1c1ccco1 456563971 JINLCHBWAISSCT-INIZCTEOSA-N 324.405 4.257 0 50 DIAA CCc1cc2c(NCc3cc(C(F)F)on3)nc(C)nc2s1 895603984 TVQBNIIMAFSBNU-UHFFFAOYSA-N 324.356 4.100 0 50 DIAA CCn1ccc2c(CN(C)CCc3scnc3C)cccc21 952991413 PBEZHLITCFDASD-UHFFFAOYSA-N 313.470 4.101 0 50 DIAA C[C@H](Cc1ccccn1)n1ccnc1-c1ccc2cccnc2c1 1857683502 VNCAXRGKIRNSOA-OAHLLOKOSA-N 314.392 4.297 0 50 DIAA c1cnc2cc(-c3nccn3CCCOC3CCCC3)ccc2c1 1857694003 WRUNHHOUXBKMIA-UHFFFAOYSA-N 321.424 4.448 0 50 DIAA Cc1cc(O)c(NC(=O)c2ccccc2Br)cc1C 330816 DYNNLCBFRPZJID-UHFFFAOYSA-N 320.186 4.024 0 50 DIAA Cc1ccc2[nH]c3c(c2c1)CC[C@H]1C3=NN[C@H]1c1ccccc1 499741 GWIDCPBCWUJHMS-QAPCUYQASA-N 301.393 4.087 0 50 DIAA O=Cc1cn(-c2ccc(F)c(Cl)c2)nc1-c1ccccc1 732175 MQFCHOMRRRVJFN-UHFFFAOYSA-N 300.720 4.144 0 50 DIAA CCC[C@@H](CCC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O 2195374 ZCHSAWPSSWERHA-VIFPVBQESA-N 318.200 4.213 0 50 DIAA CCCCN(C(=O)/C=C/c1ccccc1)C1=C[C@H]2CC[C@@H](C1)N2C 2495175 JIKAVSKPMLXRKC-PBHHLJAZSA-N 324.468 4.079 0 50 DIAA CC(=O)Nc1ccc(Nc2nc(-c3ccc(C)o3)cs2)cc1 5063997 YWSLZJXULAUQLK-UHFFFAOYSA-N 313.382 4.414 0 50 DIAA CC(C)Oc1ccccc1NC(=O)COc1ccc(Cl)cc1 10683916 BBQCKMFUIBJTBD-UHFFFAOYSA-N 319.788 4.145 0 50 DIAA O=C(C1CCCC1)N1CCC[C@H](CCc2ccccc2F)C1 12836814 ALLVUOQQIZHJKP-OAHLLOKOSA-N 303.421 4.187 0 50 DIAA COc1ccc(C)cc1NC(=O)N1CCC[C@H]1c1cccs1 15837687 SPANQFQHOYJHML-AWEZNQCLSA-N 316.426 4.434 0 50 DIAA Cc1nn(C)c(F)c1C(=O)Nc1ccccc1[C@@H](C)CC(C)C 36470998 GOFJDXZZHFNFLV-LBPRGKRZSA-N 317.408 4.270 0 50 DIAA in-vitro O[C@@]1([C@H](c2ccccc2)c2ccccn2)CCCc2ccccc21 71767132 CJPSKHSJOBNTAC-YADHBBJMSA-N 315.416 4.438 0 50 DIAA COc1cc(CN[C@H](C)[C@@H]2C[C@H]2c2ccc(Cl)s2)ccn1 225714006 RKJYTMKIEJYDOP-KGYLQXTDSA-N 322.861 4.087 0 50 DIAA CNC(=O)c1cccc(-c2ccc([C@H](C)N3CCCCC3)cc2)c1 426552068 VAAJTXPOCZNECE-INIZCTEOSA-N 322.452 4.260 0 50 DIAA Cc1coc(-c2ccc(C)c(NCc3nccn3C3CC3)c2)n1 892395152 AMXFYJGPKPKPGN-UHFFFAOYSA-N 308.385 4.102 0 50 DIAA Cc1cc(C(=O)N2CC=C(c3ccccc3)C2)c(C)n1CC1CC1 1116506568 XUPGRNFOESXSPL-UHFFFAOYSA-N 320.436 4.054 0 50 DIAA CCCn1ncc(CN[C@H](C)CC(C)(C)c2ccccc2)c1C 1506419395 ZUUWMACGTIDHRA-MRXNPFEDSA-N 313.489 4.448 0 50 DIAA CC(C)Cc1ccc(CN2CCC[C@]3(CCC[C@H]3O)C2)cc1 1704313413 MMVSZSKMOBJHCY-WOJBJXKFSA-N 301.474 4.012 0 50 DIAA Oc1ccc2ccc(-c3ccc(O)c(OC(F)(F)F)c3)cc2n1 1772810516 JFOXHOSSSKSWDA-UHFFFAOYSA-N 321.254 4.212 0 50 DIAA Cc1cc(NC(=O)N[C@@H]2[C@H]3CCCC[C@H]32)ccc1-c1ccncc1 1875265776 NVPWFOQGTSJPBM-BWTSREIZSA-N 321.424 4.367 0 50 DIAA CC1(c2cccc(C(=O)N3CC[C@@H](c4ccccc4)C3)c2)CC1 1875337319 XGCXHUOMFDXHPZ-GOSISDBHSA-N 305.421 4.368 0 50 DIAA COc1cc(Nc2ccnn2C2CCCCC2)cc(OC)c1 2100545370 REXBBUDMMFOOMI-UHFFFAOYSA-N 301.390 4.149 0 50 DIAA C[C@@H](Nc1cccc(-c2n[nH]c3c2COCC3)c1)c1ccccc1 2325775522 BQNUXDNAUQUPEV-CQSZACIVSA-N 319.408 4.323 0 50 DIAA COc1cc(SC)ccc1C(=O)N1CCCc2ccccc21 285638 LEZNSIJLAKWBGL-UHFFFAOYSA-N 313.422 4.010 0 50 DIAA CCC(CC)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 466072 IRBLRUBQHDYVGR-UHFFFAOYSA-N 323.849 4.157 0 50 DIAA COc1ccc2nc(NC(=O)/C(C)=C/c3ccccc3)sc2c1 4471148 HWNWKJYHSJBGIT-ZRDIBKRKSA-N 324.405 4.347 0 50 DIAA CC(C)[C@@H](Nc1nc2ccccc2s1)n1nnc2ccccc21 5284900 VWSOFAVFWSTRDU-INIZCTEOSA-N 323.425 4.308 0 50 DIAA c1ccc(Oc2cccc(CN3CCC4(CCNCC4)C3)c2)cc1 67909466 WRYFWZVAEULUAF-UHFFFAOYSA-N 322.452 4.054 0 50 DIAA CC(C)Cc1ncc(CNc2ncc(C(F)(F)F)s2)s1 241644613 PSEPGROGBJIVLB-UHFFFAOYSA-N 321.393 4.429 0 50 DIAA CSc1ccc(CNc2cccc(-c3ccn[nH]3)c2)s1 252496543 PKWLSERAMBQLJY-UHFFFAOYSA-N 301.440 4.472 0 50 DIAA O=C(c1cccc(Oc2ccccn2)c1)N1CCC[C@@H](C2CC2)C1 868392919 HOGSMYAOTIIPRW-QGZVFWFLSA-N 322.408 4.136 0 50 DIAA Cc1ccc(O)cc1C(=O)N[C@@H](C)c1csc2ccccc12 1640273304 SLKCIRPIWMMLGP-LBPRGKRZSA-N 311.406 4.406 0 50 DIAA COc1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1 101118 IJXGZCPZHQAREY-UHFFFAOYSA-N 313.397 4.010 0 50 DIAA Cc1ccccc1OCC(=O)Nc1cc(Cl)ccc1Cl 263652 KIXARUXURUCVFD-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA Cc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1 291582 WENODMLNWFRCRX-UHFFFAOYSA-N 305.131 4.068 0 50 DIAA CCOc1ccc2nc(NC(=O)c3cccs3)sc2c1 1251643 JCVPLDRBOLGTML-UHFFFAOYSA-N 304.396 4.009 0 50 DIAA COc1cc(C=O)ccc1OC(=O)Nc1c(C)cccc1Cl 2173758 USMZSDHROYQKRW-UHFFFAOYSA-N 319.744 4.080 0 50 DIAA CCOC(=O)c1ccc(CNc2cc3ccccc3cc2N)cc1 2392228 AYLCVCOQANGUQC-UHFFFAOYSA-N 320.392 4.211 0 50 DIAA in-vitro O=C(Nc1ccc2c(c1)CCC2)c1ccccc1Br 3556169 DSQXFDPDIGRXFE-UHFFFAOYSA-N 316.198 4.190 0 50 DIAA Fc1ccccc1COc1cccc(CNCc2cccnc2)c1 6701484 JSGGVASCXUOQDB-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA Cc1cc(NC(C)C)n2nc(C)c(-c3ccccc3Cl)c2n1 7636192 GYSWDTACKHLRIW-UHFFFAOYSA-N 314.820 4.487 0 50 DIAA Cc1ccsc1CN1CCN(c2ccccc2Cl)CC1 19536651 LYDIFGBRXTZTCP-UHFFFAOYSA-N 306.862 4.032 0 50 DIAA Cc1ccc(C(=O)N(Cc2cccc(F)c2)c2ccccn2)cc1 28291425 ZQDJTHOMGOIOJL-UHFFFAOYSA-N 320.367 4.376 0 50 DIAA Cc1cc(N2CCCCC2)n2nc(-c3ccccc3)c(C)c2n1 35476309 OPLQXMRMBNUOGQ-UHFFFAOYSA-N 306.413 4.003 0 50 DIAA Cc1ccc(C)c(CN2CCN(c3cccc(Cl)c3)CC2)c1 55543830 ALWHYFGIMWRYPM-UHFFFAOYSA-N 314.860 4.279 0 50 DIAA CCn1cc(CN(Cc2c[nH]c3ccccc23)CC(C)C)cn1 55576116 KBRAFNAWOXIEIN-UHFFFAOYSA-N 310.445 4.043 0 50 DIAA COc1cc(C)ccc1Oc1cc(C(=O)O)c2ccccc2n1 64037983 PFVBJNVMBSJNBF-UHFFFAOYSA-N 309.321 4.042 0 50 DIAA Fc1cccc(F)c1CC[C@H]1CCCN(Cc2ccccn2)C1 71404275 MIVLGVRJFNFQTQ-OAHLLOKOSA-N 316.395 4.205 0 50 DIAA CC1=NN(c2nc3ccccc3s2)C(=O)[C@H]1CCC(C)C 100786046 BBMKLTTYCHIKTJ-LBPRGKRZSA-N 301.415 4.071 0 50 DIAA O=C(Nc1cccc(-c2cnco2)c1)c1ccc2ncccc2c1 195253128 ZWFIKCKJGMIKAQ-UHFFFAOYSA-N 315.332 4.142 0 50 DIAA CC(C)c1ncc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)s1 242389384 ZWRREJQCJQBONZ-KGLIPLIRSA-N 306.475 4.451 0 50 DIAA C(=C/[C@H]1CCCN1Cc1nnc(-c2ccco2)o1)\c1ccccc1 253425859 SVWGOFXMTQVQNN-SIFUEBAJSA-N 321.380 4.007 0 50 DIAA CC(C)c1ncc(CNC[C@H]2CCO[C@@H]2c2ccccc2)s1 328618153 DKRXRFFOMWDEBQ-NVXWUHKLSA-N 316.470 4.134 0 50 DIAA O=[N+]1C(c2ccc(-c3ccccc3)cc2)=CN(O)[C@@H]2CCCC[C@@H]21 334157317 WCTJKYVODWDZRK-MOPGFXCFSA-N 321.400 4.447 0 50 DIAA CC(C)Oc1cccc(-c2noc(-c3ccc(O)cc3F)n2)c1 436685403 APSFZZSHWSCMHX-UHFFFAOYSA-N 314.316 4.036 0 50 DIAA CO[C@H]1CCCN(c2cc(C)nc3cc(C(F)(F)F)ccc23)C1 1704308071 FRWKMVAYLMWHQB-ZDUSSCGKSA-N 324.346 4.177 0 50 DIAA Cc1cc2c(s1)CC[C@H]2NCc1ccc(-c2cnn(C)c2)cc1 2325778031 YGHWPHRFQYCBIB-GOSISDBHSA-N 323.465 4.234 0 50 DIAA c1ccc(CCN(C[C@@H]2[C@H]3CCCCC[C@H]32)[C@H]2CCOC2)cc1 2325786559 XPUXSJFVJBNCTJ-UWHLTILDSA-N 313.485 4.146 0 50 DIAA O=C(c1ccccc1Cl)N1CCCCc2cc(O)ccc21 2325864892 CYUMPZNZTIGAJK-UHFFFAOYSA-N 301.773 4.029 0 50 DIAA CCC(C)(C)c1nnc(N(C)Cc2ccccc2-n2cccc2)o1 2325865002 IQVCTOYTMBKRMO-UHFFFAOYSA-N 324.428 4.184 0 50 DIAA OCc1ccc(Nc2ccc(-c3cccc(F)c3F)cn2)cc1 2356147900 WZFIMCIFFLASRM-UHFFFAOYSA-N 312.319 4.263 0 50 DIAA Cc1ccc(-n2cnc3scc(-c4ccccc4)c3c2=O)cc1 227552 NREXVKUZTGAIAH-UHFFFAOYSA-N 318.401 4.423 0 50 DIAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1F 299012 PRGNNBNQQRLORJ-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA Cc1ccc(OCC(=O)Nc2cccc3ccccc23)c(C)c1 362301 LFAGSIBXBGTHBX-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA COc1cc(CO)ccc1OCc1ccc(Cl)c(Cl)c1 470357 FRMZTDGPQMSCRK-UHFFFAOYSA-N 313.180 4.073 0 50 DIAA CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C 1002168 XIZJXRIKWRUQPW-UHFFFAOYSA-N 312.200 4.079 0 50 DIAA Cc1cccc(Nc2cc(C)nc3c4c(C)cc(C)nc4nn23)c1 2326464 ZEVDNNLALRWGEX-UHFFFAOYSA-N 317.396 4.255 0 50 DIAA Clc1ccc(SCCOCCN2CCCCCC2)cc1 2838986 ZVXUZWILSQKGAG-UHFFFAOYSA-N 313.894 4.325 0 50 DIAA CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 4429288 NVUUMOOKVFONOM-GPBSYSOESA-N 300.442 4.333 0 50 DIAA in-vitro C[C@]12CCc3ccccc3[C@@]1(C)N(CCc1ccccc1)C(=O)O2 4686493 KAINGYYOEYQZJU-LEWJYISDSA-N 321.420 4.302 0 50 DIAA Cc1cc(NC(=O)c2sc3ncccc3c2N)ccc1Cl 10010825 OUHRPLZJKUKKQR-UHFFFAOYSA-N 317.801 4.093 0 50 DIAA FC(F)(F)c1cccc(N2CCN(Cc3ccccc3)CC2)c1 55542973 MUULAWDTOQZBBQ-UHFFFAOYSA-N 320.358 4.028 0 50 DIAA COc1ccccc1-c1ccnc2c(-c3ccccc3)cnn12 67630524 IFQJXTVIFTXZAI-UHFFFAOYSA-N 301.349 4.072 0 50 DIAA Clc1ccc(-c2cnn3c(-c4cccnc4)ccnc23)cc1 71376241 QVXBIZHOEIFFPL-UHFFFAOYSA-N 306.756 4.112 0 50 DIAA Clc1cc(NCc2cc(-c3ccco3)on2)nc2[nH]ccc12 72425982 MZFDDIATKASOMU-UHFFFAOYSA-N 314.732 4.076 0 50 DIAA C[C@@H](CC(=O)NCCc1cc2ccccc2[nH]1)c1cccc(F)c1 119955152 OFXHPEJSELJAQM-AWEZNQCLSA-N 324.399 4.160 0 50 DIAA CCc1nnc([C@H](C)Nc2ccc(Oc3ccc(C)cn3)cc2)o1 170644429 ALOXDRLHABZNBR-ZDUSSCGKSA-N 324.384 4.301 0 50 DIAA C[C@@H](NC[C@@H](c1ccccc1)C(F)(F)F)c1cccc(O)c1 194964377 NWSXSOKXDGHNKQ-WBMJQRKESA-N 309.331 4.389 0 50 DIAA O[C@@H](CNCc1cccc2ccccc12)c1ccc(Cl)cc1 238052248 BGVIOOYTKWMGMA-IBGZPJMESA-N 311.812 4.316 0 50 DIAA CC(C)c1cccc(NC(=N)NCC(C)(C)c2cccnc2)c1 849042832 FBMQSEYVUWHPCZ-UHFFFAOYSA-N 310.445 4.119 0 50 DIAA Cc1ccccc1C[C@@H](NCc1scnc1C)c1ccco1 863984318 SIFDWWXUBWAPPZ-MRXNPFEDSA-N 312.438 4.427 0 50 DIAA C[C@@H](c1cccs1)N(C)C(=O)C1=Cc2ccccc2OC=C1 1506420094 UGWBFUFURYFOFV-ZDUSSCGKSA-N 311.406 4.257 0 50 DIAA O=C(COc1cc(Cl)ccc1Cl)Nc1ccccc1F 130414 NNRVOJFZIIKJRA-UHFFFAOYSA-N 314.143 4.150 0 50 DIAA CCNC(=O)c1cc(-c2ccc(CC)cc2)nc2ccccc12 433102 IZLFMEYYYYTPLA-UHFFFAOYSA-N 304.393 4.214 0 50 DIAA CC(C)n1c(NCc2nc3ccccc3n2C)nc2ccccc21 463155 HNZKSJRTXOGZBN-UHFFFAOYSA-N 319.412 4.116 0 50 DIAA CC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 2171947 KLNAPOGARACJBQ-UHFFFAOYSA-N 301.940 4.201 0 50 DIAA Cc1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C 2563780 OZMQFZLYHMJMSA-UHFFFAOYSA-N 310.191 4.495 0 50 DIAA Cc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)c(C)c2)nc1 13744721 UZHZXWSIBCRVDF-UHFFFAOYSA-N 318.804 4.148 0 50 DIAA O=Cc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 32173615 JJUDUQXQEOVISD-UHFFFAOYSA-N 306.409 4.153 0 50 DIAA CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1nnc(-c2ccccc2)o1 65532374 AFZMVSDOXCXWCS-IRXDYDNUSA-N 323.440 4.161 0 50 DIAA Cc1cn(Cc2nc(-c3cccc(Cl)c3)oc2C)c(C)n1 67973667 QZQBKYVWRFARRE-UHFFFAOYSA-N 301.777 4.165 0 50 DIAA c1ccc(CCC2CCN(CCOc3ccccc3)CC2)cc1 96027184 OMMBRFHBBTZZKI-UHFFFAOYSA-N 309.453 4.410 0 50 DIAA Cc1occc1-c1nnc(SC[C@H]2CCC(F)(F)C2)o1 253401091 YAFAVXSUIUEEHW-VIFPVBQESA-N 300.330 4.166 0 50 DIAA CC(C)(C)c1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)s1 262379791 YPKWTUGOWRUVQJ-QEJZJMRPSA-N 321.486 4.263 0 50 DIAA CCO[C@H](C)c1ccc(-c2ccc(C(=O)NC3CC3)s2)cc1 426422736 DOMHUQMZBQEKRE-GFCCVEGCSA-N 315.438 4.405 0 50 DIAA C=CC(=O)N(Cc1cccc(F)c1F)[C@H]1CCCC(F)(F)C1 1875382774 QKRDDBWPEXKWPI-LBPRGKRZSA-N 315.310 4.057 0 50 DIAA Clc1ccc2ccc(N3CC[C@H](Cc4ccncc4)C3)nc2c1 2325742004 XRODNMJQFWFMMX-OAHLLOKOSA-N 323.827 4.352 0 50 DIAA CCc1cc(Cl)c[nH]c1=NC[C@H]1C[C@@H]1c1ccc(F)cc1 2325829942 WTWPYWJWYINONO-CZUORRHYSA-N 304.796 4.074 0 50 DIAA CC1CCC(CO)(NCc2cccc(CC3CCC3)c2)CC1 2325841673 CQNCAJDFPUABTI-UHFFFAOYSA-N 301.474 4.060 0 50 DIAA CC[C@H](C)c1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 183923 QBNOCUZIMRCTOO-ZDUSSCGKSA-N 311.381 4.224 0 50 DIAA Cc1csc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 390144 RXKKNMRPVHCDBC-UHFFFAOYSA-N 302.186 4.402 0 50 DIAA CCN(CC)C(=O)c1ccc(COc2ccccc2Cl)cc1 469283 RGDSHHKCSXVYIK-UHFFFAOYSA-N 317.816 4.401 0 50 DIAA CCOc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12 527851 CSCMGYLIXABGKM-UHFFFAOYSA-N 323.373 4.468 0 50 DIAA biogenic Cc1cccc(OCCCC(=O)Nc2cccc(Cl)c2)c1 1775857 XHPVDSINMCHYGJ-UHFFFAOYSA-N 303.789 4.446 0 50 DIAA CCSc1ccccc1C(=O)n1cnc2cc(C)c(C)cc21 2855974 ARSZXALOMLCPAP-UHFFFAOYSA-N 310.422 4.454 0 50 DIAA CCCNC(=O)c1sc2c(Cl)c(OC)ccc2c1Cl 3463457 AYWVIOZTBBAKDK-UHFFFAOYSA-N 318.225 4.357 0 50 DIAA Cc1c(C)n(-c2cccnc2)c2ncnc(NC3CCCCC3)c12 5349133 MASKVMAXAZVCBF-UHFFFAOYSA-N 321.428 4.177 0 50 DIAA Cc1ccc(-c2cnn3c(NC4CCCC4)cc(C)nc23)cc1 7636217 IQIOYSSADIHDQS-UHFFFAOYSA-N 306.413 4.368 0 50 DIAA Cc1ccc(CNC(=O)N2CCC[C@@H]2c2cccs2)cc1 15837679 AKWLWRZDMWBGPS-OAHLLOKOSA-N 300.427 4.103 0 50 DIAA Cc1ccc(C)c(NC(=O)c2sc(-c3cccnc3)nc2C)c1 16625416 UYGZNSISNDFFBG-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA CC[C@H](NC1CCN(Cc2ccccc2)CC1)c1ncccc1C 65497315 IUGVTXHBMKEBOY-FQEVSTJZSA-N 323.484 4.095 0 50 DIAA CCc1ccc2occ(CC(=O)N(C)[C@@H](C)c3ccncc3)c2c1 67954277 UYEPJHYCYSVGBD-AWEZNQCLSA-N 322.408 4.152 0 50 DIAA OC1=Nc2c(cnn2C2CCCC2)[C@@H](c2ccc(F)c(F)c2)C1 71280166 BYYIXWLGCXNERZ-GFCCVEGCSA-N 317.339 4.400 0 50 DIAA c1nc(SCc2nc(C3CCCC3)no2)c2sccc2n1 119047944 JHYZYEFDAVIZDW-UHFFFAOYSA-N 318.427 4.024 0 50 DIAA CCOc1cccc(CN2CCC[C@@H]2c2ccc(COC)o2)c1 137082278 WKCACTGZWZEHND-GOSISDBHSA-N 315.413 4.162 0 50 DIAA Cc1ncncc1C(=O)Nc1c(C(C)C)c(C)nc2ccccc12 170612098 DIMUQYHJHGSOSS-UHFFFAOYSA-N 320.396 4.017 0 50 DIAA CS[C@@H]1CCC[C@@H](NC(=O)c2cc3c(C)c(C)ccc3[nH]2)C1 170629978 HQRRGFAGDGQMGZ-ZIAGYGMSSA-N 316.470 4.189 0 50 DIAA CC(C)(C)SCC(=O)N(Cc1ccsc1)c1cccnc1 193508212 OJGIGLNGFYGRRC-UHFFFAOYSA-N 320.483 4.208 0 50 DIAA N[C@H](CCc1ccccc1)c1ccc(F)c(Br)c1 214377255 VMIZZYSFPYICIC-OAHLLOKOSA-N 308.194 4.221 0 50 DIAA C[C@@H](c1cccc(Br)c1)N(C)C(=O)OC(C)(C)C 230540777 RADPPCMHQBLTRG-JTQLQIEISA-N 314.223 4.377 0 50 DIAA C[C@@H]1Oc2ccccc2CN[C@H]1c1ccccc1Br 1775973701 XOAJUHYLZYKUCT-MEDUHNTESA-N 318.214 4.061 0 50 DIAA Cn1ccc2ccc(NC(=O)N3C[C@@H]4CCCCCC[C@H]43)cc21 1875262371 NBIBJFBFKKJASY-DOTOQJQBSA-N 311.429 4.365 0 50 DIAA Cc1c(NC(=O)Nc2ccc(Cl)cc2)sc(=S)n1C 171096 UYJPGKVIZRICMW-UHFFFAOYSA-N 313.835 4.422 0 50 DIAA Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl 341535 GCFCLPQARRCRAG-UHFFFAOYSA-N 305.164 4.001 0 50 DIAA COc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1OC 468656 MEBPFUBVYKYRAQ-UHFFFAOYSA-N 316.744 4.074 0 50 DIAA O=C(NCCc1ccccc1)c1ccc(-c2ccccc2)cc1 1006330 LJGYYUBFRPFKIT-UHFFFAOYSA-N 301.389 4.326 0 50 DIAA CCC(=O)Nc1ccc(C(=O)Nc2cccc3ccccc23)cc1 1219981 ITEABBKBGREOJY-UHFFFAOYSA-N 318.376 4.441 0 50 DIAA COc1ccc(CNCc2cccc3ccccc23)c(OC)c1 4685478 HEMILSIYIDXJEW-UHFFFAOYSA-N 307.393 4.147 0 50 DIAA C[C@H]1C[C@H](C)CN(CCOc2cccc(Cl)c2Cl)C1 4906433 YMHIDQHPRVTLET-RYUDHWBXSA-N 302.245 4.350 0 50 DIAA COC(=O)c1sccc1NC(=O)c1csc2ccccc12 6690883 VUTJNKUSQPLOCJ-UHFFFAOYSA-N 317.391 4.002 0 50 DIAA CSc1ccc(-c2nccn2CCc2scnc2C)cc1 71757230 SZLLRISORIBAGU-UHFFFAOYSA-N 315.467 4.280 0 50 DIAA c1ccc(C2CCN(C[C@@H]3CCCN4CCCC[C@H]34)CC2)cc1 72133281 HKSVMWUXZKWPRC-LEWJYISDSA-N 312.501 4.131 0 50 DIAA Fc1cccnc1N[C@@H]1CCCc2nc(-c3ccccc3)ncc21 91289601 RTQXXAFSEGCDCX-QGZVFWFLSA-N 320.371 4.167 0 50 DIAA CC(C)(C)OC(=O)NCc1ccccc1NC(=O)OC(C)(C)C 95093274 NZJDCDLBHCNBMR-UHFFFAOYSA-N 322.405 4.058 0 50 DIAA CCOC(=O)c1cc2c(OCc3ccccc3)cc(C)cc2[nH]1 145887841 RPNOVLRYIWAXHI-UHFFFAOYSA-N 309.365 4.232 0 50 DIAA CC(C)N(CCC(=O)O)Cc1ccc(-c2cccc(F)c2)s1 236777994 SVFPDYKVKMTTBX-UHFFFAOYSA-N 321.417 4.239 0 50 DIAA Cc1ccsc1C(=O)N[C@@H](CC(C)(C)C)c1cccnc1 828234777 JVZVHJRIWMVXPJ-AWEZNQCLSA-N 302.443 4.359 0 50 DIAA C[C@@H](O)CCCN[C@H](c1ccccc1)c1cccc2[nH]ccc12 888098988 SJIQGJHOZUKECF-FOIQADDNSA-N 308.425 4.008 0 50 DIAA Cc1cc(C)c(S(=O)(=O)Oc2ccccc2Cl)c(C)c1 1653398081 HTWOVGPOBJADSU-UHFFFAOYSA-N 310.802 4.033 0 50 DIAA CC(C)NC(=O)c1ccc(-c2cc(Cl)c(O)cc2F)s1 1772704794 HPYIGLGUYDHHJO-UHFFFAOYSA-N 313.781 4.051 0 50 DIAA c1ccc(-c2cn3c(n2)CC[C@H](NCC2CCCCC2)C3)cc1 1875257090 XFNLZBVBBTXDTE-SFHVURJKSA-N 309.457 4.035 0 50 DIAA Cc1nc2c(s1)CCC[C@@H]2CNCc1ccc2cccnc2c1 2325740738 LRRPQXPFEFAHII-MRXNPFEDSA-N 323.465 4.209 0 50 DIAA COc1cccc2c1C[C@@H](NCc1cccc(CC3CCC3)c1)C2 2325841609 BFSFZADQQWKIQD-FQEVSTJZSA-N 321.464 4.295 0 50 DIAA CC(C)(C)c1ccc(COC(=O)Cc2ccc3c[nH]nc3c2)cc1 2325855958 WRTSRXKETBVBGU-UHFFFAOYSA-N 322.408 4.146 0 50 DIAA Oc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]n1 265089 JKSLJMHPVLYRES-UHFFFAOYSA-N 315.170 4.212 0 50 DIAA COc1ccc(CCCC(=O)N[C@H]2CCCC[C@H]2C)cc1C 304382 IDADHKJDWBLCBE-PBHICJAKSA-N 303.446 4.021 0 50 DIAA CC(C)(C)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C(C)(C)C)C3 304441 AHRBRPDOZTVILY-SNVBAGLBSA-N 318.486 4.433 0 50 DIAA CCOc1ccc([C@H](O)c2nc3ccccc3n2C(C)C)cc1 1221239 IIXFEYSWDBQLCV-SFHVURJKSA-N 310.397 4.098 0 50 DIAA Cc1ccccc1OCCNC(=O)c1ccc(Cl)cc1Cl 2862701 LBXILSXIRWXOLL-UHFFFAOYSA-N 324.207 4.111 0 50 DIAA Cc1cccc(NC(=S)NCc2ccccc2Cl)c1C 4599529 AAMZEHSMZRNQQB-UHFFFAOYSA-N 304.846 4.443 0 50 DIAA c1ccc([C@H]2CN(Cc3ccco3)Cc3ccccc3O2)cc1 12129767 VPICOFPPACBFLP-HXUWFJFHSA-N 305.377 4.416 0 50 DIAA Cc1ccc(-c2nccn2CCn2ccnc2)c(Cl)c1Cl 67821032 BYGQOYXZHKFFAE-UHFFFAOYSA-N 321.211 4.062 0 50 DIAA N[C@@H](Cc1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1 131275904 XPUUEFNIFALYLZ-AWEZNQCLSA-N 315.722 4.481 0 50 DIAA CCCCn1c[n+](CCCOc2ccccc2)c2ccccc21 252485396 GTWKUQMFQYDVEZ-UHFFFAOYSA-N 309.433 4.198 0 50 DIAA Fc1cc(Br)c(Br)cc1C(F)(F)F 263625384 ZJRXGXXBWUPXOD-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA O=C(COc1ccc(Cl)cc1)OCc1ccccc1Cl 149783 MVXNKOKAZUCVIA-UHFFFAOYSA-N 311.164 4.116 0 50 DIAA COc1cc(C(=O)Nc2c(C)cccc2C)ccc1OC(F)F 375186 MMSLLYVDMJHLFS-UHFFFAOYSA-N 321.323 4.166 0 50 DIAA C=C1c2cc(OC)ccc2NC(=O)N1c1ccc(Cl)cc1 445527 VPKISMIVIYXACK-UHFFFAOYSA-N 300.745 4.371 0 50 DIAA Fc1ccccc1OCc1nc(-c2ccc(Cl)cc2)no1 470665 CVIRIDKWVMTSND-UHFFFAOYSA-N 304.708 4.108 0 50 DIAA Oc1ccc2oc(Cc3ccccc3)c(Br)c2c1 478413 APFNKGFTRPGTGZ-UHFFFAOYSA-N 303.155 4.492 0 50 DIAA O=C(CCSc1ccccc1)Nc1nc2ccccc2s1 567757 WAHBVNOQLCUNSA-UHFFFAOYSA-N 314.435 4.417 0 50 DIAA Cc1cccc(-n2c(S)nnc2-c2ccccc2Cl)c1C 2740933 SVFVVRIYIMNNFO-UHFFFAOYSA-N 315.829 4.493 0 50 DIAA CCOc1ccc(CNc2ccc(C(=O)O)c(Cl)c2)cc1 16578956 DTOWWEUVDMPAKT-UHFFFAOYSA-N 305.761 4.049 0 50 DIAA CC(C)CN(Cc1ccsc1)C(=O)c1cccc(Cl)n1 55108802 WWMDOYAGEHPLOZ-UHFFFAOYSA-N 308.834 4.095 0 50 DIAA Fc1ccc(-c2cnn3c(-c4ccc(F)cc4)ccnc23)cc1 71385235 VDCCANJRYGITND-UHFFFAOYSA-N 307.303 4.342 0 50 DIAA O=C(c1ncoc1C1CC1)N1CCCC[C@@H]1c1cccc(F)c1 77375793 IUHFJKSNGAAFJM-OAHLLOKOSA-N 314.360 4.059 0 50 DIAA CC(C)c1noc([C@@H]2CCCN2Cc2cc3ccccc3o2)n1 77428937 ATFHMXJGRAWMJK-HNNXBMFYSA-N 311.385 4.276 0 50 DIAA O=C(Nc1cccc(C(F)F)c1)N1CCc2sccc2C1 171390024 UXBDQYAHUNWRQE-UHFFFAOYSA-N 308.353 4.276 0 50 DIAA Cc1ccc2nc(C3CC3)cc(C(=O)Nc3c(C)n[nH]c3C)c2c1 176574271 FRRGJBXSENENBE-UHFFFAOYSA-N 320.396 4.013 0 50 DIAA c1csc(-c2cnc(CN3CCCOc4ccccc43)o2)c1 239653740 BKZCPWKTJMJTEW-UHFFFAOYSA-N 312.394 4.192 0 50 DIAA C[C@@H]1C[C@H]1NC(=O)c1cc(-c2cccs2)nc2ccccc12 727735734 CIQFCDODTMSOQY-IAQYHMDHSA-N 308.406 4.102 0 50 DIAA C[C@H](O)CCCN[C@H](c1ccccc1)c1cccc2[nH]ccc12 888099000 SJIQGJHOZUKECF-MGPUTAFESA-N 308.425 4.008 0 50 DIAA Cc1c(C(=O)Nc2cnn(C(C)C)c2)[nH]c2ccc(Cl)cc12 1529101679 LHOYRYMHGRHAAI-UHFFFAOYSA-N 316.792 4.159 0 50 DIAA Cc1cc2c(C(=O)Nc3ccc(-c4nnco4)cc3)cccc2o1 1875342409 PZOOUEQQJJROQQ-UHFFFAOYSA-N 319.320 4.044 0 50 DIAA CC[C@@H](C(=O)Nc1cncnc1C(C)C)c1cccc(Cl)c1 2325782512 CHRWZQBAFKVOIT-CQSZACIVSA-N 317.820 4.386 0 50 DIAA Cc1ccccc1OC(=O)COc1cc(Cl)ccc1Cl 148521 WIEYUQLRIMOMMM-UHFFFAOYSA-N 311.164 4.286 0 50 DIAA O=S(=O)(Oc1ccc2ccccc2c1)c1ccc(Cl)cc1 2672841 IDCHTDDOCXBYFR-UHFFFAOYSA-N 318.781 4.261 0 50 DIAA COCCCNC(=S)Nc1c(C(C)C)cccc1C(C)C 2809091 DZYOUYSAYIXUDU-UHFFFAOYSA-N 308.491 4.256 0 50 DIAA CCCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1 3908516 DQDQIUHQHOGLRX-UHFFFAOYSA-N 313.184 4.178 0 50 DIAA CC[C@H]1CN(Cc2sccc2C)Cc2cc(OC)ccc2O1 67433562 BKHLYRGAQCGVNI-HNNXBMFYSA-N 317.454 4.238 0 50 DIAA C[C@@H]1C[C@@H]1c1ccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)o1 239296973 DNWMJKYEUTYVBM-VZSAFFHGSA-N 308.381 4.132 0 50 DIAA CC[C@H](N[C@@H](C)c1ccc(C(F)F)nc1)c1c(C)noc1C 657933223 PRWJOEZLZYRFQF-ZANVPECISA-N 309.360 4.426 0 50 DIAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1cc(C)oc1C 822823352 RHYWYVFRIQXCBC-KRWDZBQOSA-N 300.402 4.295 0 50 DIAA O[C@@H]1CCC[C@]12CCCN(Cc1cc(Cl)cc(Cl)c1)C2 1704343597 JXAKQQFBXFYLPR-HZPDHXFCSA-N 314.256 4.120 0 50 DIAA Cc1ccc2c(-c3cc(OC(F)(F)F)ccc3O)n[nH]c2c1 1772815330 POVOKZOFVICZBL-UHFFFAOYSA-N 308.259 4.143 0 50 DIAA OC1([C@H]2CCCN2Cc2ccc(C3CCCCC3)s2)CC1 1775982728 DETKCADMPXEHPQ-QGZVFWFLSA-N 305.487 4.285 0 50 DIAA C[C@H](c1ccccc1)N(C)C(=O)[C@H]1CC[C@@H](n2cccc2)CC1 1875274076 FWCIYEUWYLVCTI-QRQLOZEOSA-N 310.441 4.439 0 50 DIAA Cc1cccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)c1 84401 TWQIHXFRVKMKFK-UHFFFAOYSA-N 321.409 4.213 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)c(OC)c1 400343 XVGBWVMOYRVJJC-UHFFFAOYSA-N 324.739 4.140 0 50 DIAA COc1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1 402133 CUJILXRXQRTCQZ-UHFFFAOYSA-N 307.802 4.079 0 50 DIAA COc1ccc(C=O)cc1OCc1cccc(C(F)(F)F)c1 2558326 XOTVUZQWWQLZDX-UHFFFAOYSA-N 310.271 4.106 0 50 DIAA COc1cccc(NC(=O)Cc2coc3cc(C)cc(C)c23)c1 4867271 YGDALUKNAKYXFJ-UHFFFAOYSA-N 309.365 4.239 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1Cl 13324153 ILPVGGFIALCHIK-UHFFFAOYSA-N 312.703 4.271 0 50 DIAA CCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccccc1 19793091 PNIUFXDTWJHZQD-UHFFFAOYSA-N 324.355 4.163 0 50 DIAA O=C(NCc1ccc(F)cc1)N1CCC[C@@H]1c1cccc(F)c1 36620620 ZEUPVVRLQKYPEU-QGZVFWFLSA-N 316.351 4.012 0 50 DIAA O=C(Nc1ccc(Cl)nc1)N1CCCCc2ccccc21 139774231 AHFASZXIXILYNS-UHFFFAOYSA-N 301.777 4.110 0 50 DIAA CC1=CC(C)(C)N(C)c2ccc(C(=S)N3CCCC3)cc21 226075269 QYHYSNBCTQQRTJ-UHFFFAOYSA-N 300.471 4.090 0 50 DIAA Fc1c(Br)ccc(C(F)F)c1Br 263624639 SEBOMMXUTZFHKZ-UHFFFAOYSA-N 303.903 4.288 0 50 DIAA CC(C)[C@@H]1C[C@@H](N[C@@H](Cc2ccccn2)c2ccccc2)CCO1 408514144 HAWSCTVRCKYSRB-ACRUOGEOSA-N 324.468 4.159 0 50 DIAA Clc1ccc(-c2cnc(N3CC[C@]4(CCOC4)C3)s2)cc1 413186280 OVJIJERQEJDVOA-INIZCTEOSA-N 320.845 4.080 0 50 DIAA C=CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1 1120462347 OESADGWLBRSCLM-MRXNPFEDSA-N 306.192 4.385 0 50 DIAA O[C@@H]1CCC[C@@]12CCCN(Cc1ccc(Cl)cc1Cl)C2 1704332068 WLJUZRFPKVVWFW-CVEARBPZSA-N 314.256 4.120 0 50 DIAA Clc1cnccc1-c1noc([C@H]2C[C@]23CCc2ccccc23)n1 2325762169 JCRHYPQMMOPAEG-KDOFPFPSSA-N 323.783 4.157 0 50 DIAA CC(C)CC(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 70195 KAYUUAMKBFTNQH-UHFFFAOYSA-N 321.380 4.388 0 50 DIAA Cc1ccc(-c2nnc(SCc3ccccc3F)o2)cc1 199298 SIBQEDIQAPAOSH-UHFFFAOYSA-N 300.358 4.476 0 50 DIAA CCN(CC)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 229823 CVQSHLPHGKWBRG-UHFFFAOYSA-N 302.805 4.439 0 50 DIAA CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 444457 VFSYJUUTWVSCJC-UHFFFAOYSA-N 308.337 4.034 0 50 DIAA C[C@H](NC(=O)c1sc2ccccc2c1Cl)c1ccncc1 1054508 VNUXJOIGFDLSTB-JTQLQIEISA-N 316.813 4.441 0 50 DIAA Fc1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1 2757272 QLQMJMJLDPACCH-UHFFFAOYSA-N 308.809 4.008 0 50 DIAA CC[C@@H](C)[C@@H](N)c1nnc(SCc2cccc(Cl)c2)o1 9764266 ALDQXBYSACIHTH-BXKDBHETSA-N 311.838 4.061 0 50 DIAA C[C@@H](c1cccs1)N(C)C(=O)c1ccc(-c2cnco2)cc1 54133532 PBSIQYXAZNPTBX-LBPRGKRZSA-N 312.394 4.236 0 50 DIAA c1ccc(CSc2nc3nccc(-c4ccsc4)n3n2)cc1 65364732 JKQGCKFLYKAGJJ-UHFFFAOYSA-N 324.434 4.145 0 50 DIAA CC(=O)N[C@H]1C[C@@H](CC(C)C)O[C@@H](c2ccc(Cl)cc2)C1 65383942 CAROBMYFUXJONT-GVDBMIGSSA-N 309.837 4.111 0 50 DIAA CC(C)(O)C1=CC2=CC[C@@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 85873760 BYQLYGRDILHOFF-ACZWYYKOSA-N 318.457 4.321 0 50 DIAA CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2ccc(O)cc2)C1 91664123 FLVQLHVVCCWPFZ-LJQANCHMSA-N 301.430 4.267 0 50 DIAA O=C(c1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1 164336024 XQGCNLYDFLHYFC-UHFFFAOYSA-N 300.663 4.470 0 50 DIAA Cc1ccc(CCNC(=O)Nc2c(F)cccc2Cl)cc1 170594551 HLGZMTTZESZLCN-UHFFFAOYSA-N 306.768 4.152 0 50 DIAA CN(CC[C@@H]1CCCCO1)Cc1ccc2cccc(Cl)c2n1 215979039 MZNDLRKVZFNVNO-INIZCTEOSA-N 318.848 4.279 0 50 DIAA C[C@]12C3=C4C[C@]5(C)[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]61)[C@H]35 257356200 GSGHSWYVLRTSPS-SFWMOANHSA-N 302.461 4.229 0 50 DIAA Cc1noc(C)c1NC(=O)C1(c2cccc(Cl)c2)CCCC1 299521022 OQEPYUGZLVBPMV-UHFFFAOYSA-N 318.804 4.395 0 50 DIAA CC(=O)Nc1ccc(C)c(NC(=O)N2C[C@@H](C)c3ccccc32)c1 360832890 GCWRNLRWVNYNIZ-CYBMUJFWSA-N 323.396 4.109 0 50 DIAA Cc1cccc(C)c1[C@@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 659337090 PBEQNFHYLHROGF-MOPGFXCFSA-N 322.452 4.057 0 50 DIAA C=CC(=O)N[C@H](C)c1nc(-c2ccc(Cl)cc2)c(C)s1 1338395940 ZOPCFCPQBKRGEU-SECBINFHSA-N 306.818 4.135 0 50 DIAA COc1ccc(Cl)cc1[C@H](C)NCc1cc(C(F)F)on1 1615057078 PIOZKQYJXPFFJT-QMMMGPOBSA-N 316.735 4.125 0 50 DIAA Cc1ccc(-c2ccccc2)cc1C(=O)NCC[C@H]1CCCCO1 1875342024 UMYDKYFMPOPDBB-LJQANCHMSA-N 323.436 4.351 0 50 DIAA CC(C)(C)c1ccnc(C(=O)N[C@H]2c3ccccc3CC23CC3)c1 2325873791 TZLBMDAAMVGMGZ-SFHVURJKSA-N 320.436 4.187 0 50 DIAA O=c1cc(-c2cccc(C(F)(F)F)c2)c2ccc(O)cc2o1 153919 VWKFVRVGEBQAQP-UHFFFAOYSA-N 306.239 4.184 0 50 DIAA C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1cccc(Br)c1 398261 DRKSPKYNWIZUDL-GHMZBOCLSA-N 311.223 4.244 0 50 DIAA c1ccc(N[C@H](c2ccccc2)n2nc3ccccc3n2)cc1 403221 RWFJFDMDAKSLIO-IBGZPJMESA-N 300.365 4.090 0 50 DIAA Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3ccco3)n2c1 459317 OYTUXYCZMOSPSK-UHFFFAOYSA-N 317.348 4.155 0 50 DIAA COc1cc(NC(=O)CCC2CCCC2)c(OC)cc1Cl 460637 OWZKFMWOMQOATF-UHFFFAOYSA-N 311.809 4.266 0 50 DIAA Cc1cc(C)cc(OCC(=O)c2ccc(Br)cc2)c1 474535 RCBMEFGQQSEDLX-UHFFFAOYSA-N 319.198 4.328 0 50 DIAA COC(=O)[C@@H](CC(=O)c1cccc(C)c1)c1ccc(Cl)cc1 1397635 BXAROCWNZVLMQX-INIZCTEOSA-N 316.784 4.178 0 50 DIAA COc1ccccc1[C@@H](CC(=O)O)c1ccc(OC(C)C)cc1 2830527 BFKNLMVGEGIXLT-KRWDZBQOSA-N 314.381 4.089 0 50 DIAA biogenic CC(C)OCCCNC(=O)c1ccccc1Oc1ccccc1 2876843 VUXSQHOUGNIUCE-UHFFFAOYSA-N 313.397 4.024 0 50 DIAA COc1cc(C)ccc1OCCCCOc1cccc(C=O)c1 2991209 WGFZOJHLBSVINV-UHFFFAOYSA-N 314.381 4.054 0 50 DIAA CCn1c2ccccc2c2cc(I)ccc21 3091310 USSDZGUORVTLQJ-UHFFFAOYSA-N 321.161 4.419 0 50 DIAA CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 3786466 YEHCICAEULNIGD-MZMPZRCHSA-N 314.498 4.271 0 50 DIAA biogenic,world O=C1CCc2ccc(cc2)CCCCc2ccc(cc2)CC[C@H]1O 4530411 VQKMEOFHSBVSJM-OAQYLSRUSA-N 322.448 4.061 0 50 DIAA CC(=O)c1c(C)cc(C)c(CN[C@@H](C)CCCC(C)(C)O)c1C 32598301 JZIBUDKNUBDIOY-HNNXBMFYSA-N 319.489 4.234 0 50 DIAA CC(C)(C)[C@H]1CCCN(C(=O)CCCc2ccccn2)CC1 116090536 DOALDWNJXUORCK-INIZCTEOSA-N 302.462 4.079 0 50 DIAA COc1cccc(C(=O)N(C)[C@H](c2ccc(F)cc2)C(C)C)c1 328594496 OPRLGRXTNWFDFD-SFHVURJKSA-N 315.388 4.304 0 50 DIAA Cc1cc(-c2cccc([C@@H](C)N3CCCC3)c2)nc(C)c1C(=O)O 534671670 IAYUSDPPSSJKKV-OAHLLOKOSA-N 324.424 4.220 0 50 DIAA c1cc(OC[C@H]2CCCCO2)cc(-c2cnc3ccccc3n2)c1 1772806690 ILVXQYOREGPSIC-QGZVFWFLSA-N 320.392 4.245 0 50 DIAA O=C(C[C@@H]1CCOC1)N1c2ccccc2C=Cc2ccccc21 1776000004 QYOFJCTYCHQXAA-HNNXBMFYSA-N 305.377 4.262 0 50 DIAA C[C@@]1(c2cccc(-c3cscc3C(F)F)c2)COC(=O)N1 1875282997 AQXIIGCEMPSYOV-HNNXBMFYSA-N 309.337 4.308 0 50 DIAA CSc1ccccc1NC(=O)c1ccc(Br)o1 139833 YHGSNCXQTXOJGT-UHFFFAOYSA-N 312.188 4.016 0 50 DIAA C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCc1ccccc1 281553 IWNIDQWZTZXIBU-ZDUSSCGKSA-N 319.857 4.180 0 50 DIAA CC(C)c1ccccc1NC(=O)c1ccc(Br)o1 311405 QDDAZUOOEGOEBU-UHFFFAOYSA-N 308.175 4.418 0 50 DIAA O=C(/C=C/c1ccc(Br)cc1)NC1CCCCCC1 375636 KZGFTHLEXQOXDA-FMIVXFBMSA-N 322.246 4.301 0 50 DIAA COc1ccc(-c2nc(NC(C)=O)sc2-c2ccccc2)cc1 1062960 XGYPDABJDSAHED-UHFFFAOYSA-N 324.405 4.444 0 50 DIAA CCCCc1ccc(NC(=O)c2cccc(OC)c2OC)cc1 2845514 QQNXYCAQFKCBPR-UHFFFAOYSA-N 313.397 4.299 0 50 DIAA CC(=O)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1 3603914 IKVLDPNRPAKLDY-UHFFFAOYSA-N 319.813 4.273 0 50 DIAA C[C@H](O)c1ccc(-c2ccc(CNCc3cccs3)o2)cc1 7540915 AYROCJHUXYFBCN-ZDUSSCGKSA-N 313.422 4.351 0 50 DIAA C/C(=C\c1ccccc1)CN1CCC(c2ncncc2C)CC1 97681724 WQZQHLFAIFYLLK-FOWTUZBSSA-N 307.441 4.068 0 50 DIAA c1ccc(-c2noc(-c3cc(C4CC4)nc4ccccc34)n2)nc1 109499728 YHMMESRWWJDQCA-UHFFFAOYSA-N 314.348 4.224 0 50 DIAA C[C@H](c1ccco1)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1 225394298 PBLIJGIWJAGNAC-MLGOLLRUSA-N 323.339 4.016 0 50 DIAA C[C@H](C(=O)Nc1cccc2cnccc12)c1c(F)cccc1F 225526852 ZXUZRLOCOIQALG-NSHDSACASA-N 312.319 4.255 0 50 DIAA Cc1cc(N2CC[C@H](C)[C@H]3CCCC[C@H]32)nc(-c2ccncc2)n1 252669917 IZFCNRXJMUSLIT-BMGDILEWSA-N 322.456 4.252 0 50 DIAA Cc1nnc(CN2CCCC[C@@H]2c2cc3ccccc3[nH]2)s1 253418516 UZEHDDLEGXFCJB-MRXNPFEDSA-N 312.442 4.055 0 50 DIAA CN(C)Cc1ccc(-c2ccc(Cl)c(Cl)c2)c(CO)c1 2356138737 GQSSQZJHSCIZOU-UHFFFAOYSA-N 310.224 4.214 0 50 DIAA Clc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2)cc1 205853 PYZUEWQLYBBSCE-JKSUJKDBSA-N 310.788 4.078 0 50 DIAA CC(=O)Oc1cc(C)c2c(=O)c(Oc3ccccc3)c(C)oc2c1 315050 XVUXSRCJEJLLKY-UHFFFAOYSA-N 324.332 4.127 0 50 DIAA Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1C 4853577 YZYYVYIXSLJCSJ-UHFFFAOYSA-N 324.424 4.084 0 50 DIAA C[C@H](NC(=O)Nc1cccc(Cl)c1Cl)c1cccnc1 13744321 FFIWAGKNHOXODE-VIFPVBQESA-N 310.184 4.271 0 50 DIAA COc1ccc(NC(=O)c2ccc(F)c(F)c2F)cc1Cl 16651572 BDKROFYPXHTCEV-UHFFFAOYSA-N 315.678 4.018 0 50 DIAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(Cl)c3n2)cc1 20616028 VLTQQWKPRUQGHY-UHFFFAOYSA-N 311.694 4.377 0 50 DIAA CC(=O)c1ccc(Nc2nc(NC3CC3)c3ccccc3n2)cc1 41149594 GWKVBCQPPPYCEU-UHFFFAOYSA-N 318.380 4.150 0 50 DIAA Fc1cc(Br)cc(Cl)c1OC(F)(F)Cl 91675938 NSRRKAUXVGJXFR-UHFFFAOYSA-N 309.896 4.410 0 50 DIAA CN(Cc1cccc(C(=O)O)c1)[C@H]1CCC[C@@H]1c1ccccc1 263433229 SWQZOINEPAMWLN-MOPGFXCFSA-N 309.409 4.153 0 50 DIAA CCCOc1ccc(NC(=O)c2oc(CC)nc2C)cc1Cl 293426706 SAOUWZKFHODLBD-UHFFFAOYSA-N 322.792 4.240 0 50 DIAA CC(C)(Cc1ccccc1)c1noc(Cc2ccccc2F)n1 445798274 GMZHZMIWBCBCJU-UHFFFAOYSA-N 310.372 4.320 0 50 DIAA C[C@@H]1CN(C(=O)C2(C(F)F)CCCC2)CCc2ccccc21 650769103 OGBSEFLKPJUXOO-CYBMUJFWSA-N 307.384 4.000 0 50 DIAA CCOc1ccccc1NC(=O)/C=C/c1cccc(Cl)c1 376248 KOSGWXGDCYLRPL-ZHACJKMWSA-N 301.773 4.391 0 50 DIAA COc1ccc2c(c1)N[C@]1(C)CCC3(SCCS3)[C@@]21C 402400 VXBBLKRRLJYDGU-CABCVRRESA-N 307.484 4.107 0 50 DIAA Cc1ccc2cccc(OCCOCCOc3ccccc3)c2n1 6393615 WMLOBYZWDLEILX-UHFFFAOYSA-N 323.392 4.018 0 50 DIAA COCCOc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1 10451635 CXOYUEBAAUMMAS-UHFFFAOYSA-N 313.397 4.088 0 50 DIAA Clc1cccc(-c2cnn3c(-c4ccncc4)ccnc23)c1 71376430 KJZRMBFQVTZXTP-UHFFFAOYSA-N 306.756 4.112 0 50 DIAA Cc1ccc(CN2CC[C@]3(CCCO3)CCC2=O)c2ccccc12 71751920 JAJHLHLACGESNN-NRFANRHFSA-N 323.436 4.210 0 50 DIAA CCn1cc(CN2CCCC[C@H]2c2cccc(F)c2)c(C)n1 72453848 UBPMSHHPPCSOKW-SFHVURJKSA-N 301.409 4.078 0 50 DIAA C[C@H](NC(=O)N1C[C@H](C)CC[C@@H]1C)c1nc(C(C)(C)C)cs1 170644800 QNRVGNUFCRYPJL-AGIUHOORSA-N 323.506 4.332 0 50 DIAA CN(C)CCCN1c2cc(Cl)ccc2S[C@H]2C=CC=C[C@@H]21 206671313 JUIPSBKQGLNCMP-HOCLYGCPSA-N 320.889 4.067 0 50 DIAA O=C(C1CCC2(CC1)CC2)N1CC(c2cccc(Cl)c2)C1 622092513 QCDPEBSFVHJRSQ-UHFFFAOYSA-N 303.833 4.236 0 50 DIAA O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1 443395 UTZMZDANOHXJIL-RUDMXATFSA-N 309.262 4.496 0 50 DIAA Cc1ccc(NC(=O)Nc2nccc(-c3cccs3)n2)cc1 1404063 QIGWFNNGTXCNMP-UHFFFAOYSA-N 310.382 4.158 0 50 DIAA C[C@]12c3ccccc3CC[C@@]1(C)OC(=O)N2Cc1ccccc1 4654052 JLRBDLSMFZOAJI-UXHICEINSA-N 307.393 4.259 0 50 DIAA CN1C(=O)/C(=C/Nc2cccc3ccccc23)c2ccccc21 6557259 WFKMFPZJYVAXNJ-GHRIWEEISA-N 300.361 4.269 0 50 DIAA C[C@H](CCc1ccccc1)n1c(=S)[nH]c2ccccc2c1=O 17032155 MBBDTYBDDBNFFE-CYBMUJFWSA-N 310.422 4.253 0 50 DIAA Cc1cc(-c2nc(CCc3ccccc3)no2)c2ccccc2n1 32587250 UDQNAQSSYKIFPE-UHFFFAOYSA-N 315.376 4.378 0 50 DIAA C[C@@H](O)c1ccc(OCc2ccc(Br)cc2)cc1 35626376 OIGPPXOKVMARNW-LLVKDONJSA-N 307.187 4.081 0 50 DIAA Fc1ccc(N2CCN(Cc3ccc4ccccc4c3)CC2)cc1 55542978 WRRBUNNMSRQWQP-UHFFFAOYSA-N 320.411 4.301 0 50 DIAA COc1ccc(C2CCCCC2)cc1C(=O)C[C@H](C)C(=O)O 71770742 ZQNSCWNCOJQZJA-LBPRGKRZSA-N 304.386 4.036 0 50 DIAA c1nc(Cc2nc(C3CCCC3)nn2C2CCCCC2)cs1 96153310 VAOUSVBKWJMMFI-UHFFFAOYSA-N 316.474 4.488 0 50 DIAA O=C(Nc1ccc(F)cn1)c1ccc(-c2ccccc2Cl)o1 170676753 WXBNGTKOHIVWJV-UHFFFAOYSA-N 316.719 4.386 0 50 DIAA CC[C@H](Nc1ccc(N2CCCC2)c(Cl)c1)c1cn[nH]c1 252501731 UIRQZNMDEXYASM-HNNXBMFYSA-N 304.825 4.227 0 50 DIAA CSCC[C@H](C(=O)NC1CCCCCCC1)n1cccc1 263586952 ADJQLOCDFUPZNQ-MRXNPFEDSA-N 308.491 4.011 0 50 DIAA CCN[C@@H]1CCO[C@H](c2ccccc2-c2ccc(OC)cc2)C1 665887142 ACEXRRNOQMCUOL-UZLBHIALSA-N 311.425 4.192 0 50 DIAA c1ccc(Oc2ccccc2NCc2noc3c2CCCC3)nc1 901467660 UOYASXIRHNFOJF-UHFFFAOYSA-N 321.380 4.353 0 50 DIAA Cc1c(CNCCCn2ccnc2C(C)C)[nH]c2c(C)cccc12 952962283 BQZFBXMQHOFVIX-UHFFFAOYSA-N 324.472 4.285 0 50 DIAA Clc1ccc2nc(N3CCC[C@H]3c3nccs3)cnc2c1 1167040057 BDQOHWLKINOVDI-ZDUSSCGKSA-N 316.817 4.081 0 50 DIAA CS[C@H](C(=O)Nc1cncc(C)c1)c1cccc(Cl)c1 2325850124 MOGKBPZUIFHPRC-AWEZNQCLSA-N 306.818 4.086 0 50 DIAA c1ccc2c(c1)CCN(Cc1ccc([C@@H]3CCCCO3)o1)CC2 2356155856 PHNPLPZNFOJPTH-IBGZPJMESA-N 311.425 4.122 0 50 DIAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc2ccc(C)cc2c1 227441 QGDIYIHLJAVATH-KRWDZBQOSA-N 317.454 4.101 0 50 DIAA O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccccc2)cs1 371015 MKUBNVMTENZGRX-UHFFFAOYSA-N 312.369 4.130 0 50 DIAA O=C(Nc1ccccc1)c1ccc(C(=O)c2ccccc2)cc1 2895948 PYRANWXACNXBTC-UHFFFAOYSA-N 301.345 4.170 0 50 DIAA O=C(CC(c1ccccc1)c1ccccc1)NCc1ccco1 2921340 JXIMFKBERMXMIK-UHFFFAOYSA-N 305.377 4.118 0 50 DIAA COc1cccc(CCC(=O)Nc2cccc(C)c2)c1Cl 4542814 FIAWASPMTMHRKH-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA CCC(=O)Nc1cccc(C(=O)Nc2ccccc2C(C)C)c1 6728548 QLEUNAYUGKEXHW-UHFFFAOYSA-N 310.397 4.411 0 50 DIAA Cc1cnc(NC(=O)C(C)(C)Oc2ccc(C(C)C)cc2)s1 16604199 HOWXSDHUFUAFAI-UHFFFAOYSA-N 318.442 4.371 0 50 DIAA CC(=O)Nc1cc(C(=O)Nc2cccc3ccccc23)ccc1C 16651363 XAAQLZBPSIVYEG-UHFFFAOYSA-N 318.376 4.359 0 50 DIAA Cn1cc(Cl)c([C@@H]2CCCCCN2C(=O)C2CCCCC2)n1 19290018 YJLWXXRRVAZIDV-HNNXBMFYSA-N 323.868 4.098 0 50 DIAA C[C@H](CN1CCC[C@H](c2ccccc2)C1)n1cnc2ccccc21 42437793 QFKDUXSSMSKSKN-MJGOQNOKSA-N 319.452 4.477 0 50 DIAA COC(=O)c1cccc(OC)c1Cc1ccc2ccccc2c1 43199241 REWWEENBRCHVED-UHFFFAOYSA-N 306.361 4.226 0 50 DIAA C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](O)CC[C@H]34)[C@@]12C 253598158 UXYRZJKIQKRJCF-YGXWXUAFSA-N 304.474 4.205 0 50 DIAA CNCCCCN[C@@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 2325840590 HIVXCSHMOAIXTO-XJKSGUPXSA-N 315.288 4.219 0 50 DIAA CN(C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 137 KKHPNPMTPORSQE-GOSISDBHSA-N 303.833 4.182 0 50 DIAA in-man O=C(Nc1ccc(Br)c(Cl)c1)c1cccs1 46244 UEFWJESOIQKCQW-UHFFFAOYSA-N 316.607 4.416 0 50 DIAA Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 210713 SZDNUCGJHGZYAE-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA Cc1ccc(O)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 453273 HGIALNOLAIGVGP-UHFFFAOYSA-N 317.388 4.471 0 50 DIAA C[C@@H](SCc1ccccc1)C(=O)NCc1ccc(Cl)cc1 454384 HMSJJYGKTFPOKM-CYBMUJFWSA-N 319.857 4.278 0 50 DIAA CCc1cc(=O)oc2c(C)c(OCc3cccc(OC)c3)ccc12 457672 PFCUXKQQQNWJGC-UHFFFAOYSA-N 324.376 4.251 0 50 DIAA Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)s1 474864 HDHLDDPDNLCXNA-UHFFFAOYSA-N 303.280 4.467 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)[C@H]1C[C@@H]1c1ccccc1 483594 IDTBXZXFTOBRBL-OLZOCXBDSA-N 305.299 4.448 0 50 DIAA CCn1c(COc2cccc3cccnc23)nc2ccccc21 1071209 CTAFURJIYPXZAA-UHFFFAOYSA-N 303.365 4.183 0 50 DIAA CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1 4413554 XPXVCBGJNHXUGO-UHFFFAOYSA-N 311.212 4.077 0 50 DIAA CC(C)Oc1ccc(C(F)(F)F)cc1NC(=O)c1ccco1 4867835 MYCHFGRMPJZONA-UHFFFAOYSA-N 313.275 4.338 0 50 DIAA c1ccc(-c2ccc(-c3nccn3CCn3ccnc3)s2)cc1 67981754 QQVMOMGAVSDSCE-UHFFFAOYSA-N 320.421 4.175 0 50 DIAA Cc1cn2c(CNCC(C)(C)c3ccccc3)c(C)nc2s1 237887961 PATKMDQMOXJCLH-UHFFFAOYSA-N 313.470 4.080 0 50 DIAA C[C@H](NC(=O)c1ccc2ncsc2c1)c1c(F)cccc1F 496846580 PHKOHLBUMJDTID-VIFPVBQESA-N 318.348 4.066 0 50 DIAA CC(=O)Nc1ccc2nc(CN[C@H](C)C3=CCCCC3)ccc2c1 952982682 ZUBOPFPVGXSDDX-CQSZACIVSA-N 323.440 4.172 0 50 DIAA Cc1cc(Cl)ccc1-c1nccn1[C@@H]1CCC[C@H](CN)C1 1857726595 YTAGTMWSRCQESJ-DZGCQCFKSA-N 303.837 4.202 0 50 DIAA CCN(CC)c1ccc(-c2cn(-c3cccc(F)c3C)nn2)cc1 2325840054 NJSZNTJBVBPOJJ-UHFFFAOYSA-N 324.403 4.228 0 50 DIAA Cc1ccc([C@H](C)NC[C@H](CO)Cc2ccccc2C)cc1C 2325842103 OGRLKWAPJLFXGX-RBUKOAKNSA-N 311.469 4.114 0 50 DIAA C[C@H]1CC[C@@H]2CN=C(N[C@@H](C)c3ccc(C(C)(C)C)cc3)N2C1 2325864152 HVSWTHSOWRDFQL-RLFYNMQTSA-N 313.489 4.105 0 50 DIAA C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=S)Nc1ccccc1 98942 UHRSJUUHKITPDP-CYBMUJFWSA-N 321.449 4.484 0 50 DIAA c1ccc(-c2nnc3n2C2(CCCC2)Cc2ccccc2-3)cc1 194303 OQAURYRCFQKLJY-UHFFFAOYSA-N 301.393 4.438 0 50 DIAA biogenic CCc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1 459447 DDEXDZCJZRGMQX-UHFFFAOYSA-N 323.314 4.285 0 50 DIAA O=C1c2ccccc2N[C@H](c2ccccc2)N1Cc1ccco1 460078 YPIADJABWAASFX-SFHVURJKSA-N 304.349 4.046 0 50 DIAA CCc1nnc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)s1 461604 RTEYIDKUZNNZEO-DHZHZOJOSA-N 315.442 4.050 0 50 DIAA CC(C)Oc1cc(C(=O)NC2CCCCC2)c2ccccc2n1 467619 ZNJXIPDDWBGKSQ-UHFFFAOYSA-N 312.413 4.085 0 50 DIAA Cc1cc(Br)cc(C)c1OC(=O)c1ccccc1 556139 BIYVEWCTSUELJD-UHFFFAOYSA-N 305.171 4.285 0 50 DIAA CCCC(=O)NCc1nc2ccccc2n1[C@H](C)c1ccccc1 617904 NMHCJMMQWAYCSP-OAHLLOKOSA-N 321.424 4.062 0 50 DIAA C[C@@H](CCc1ccccc1)NC(=O)Cc1ccc(Cl)cc1 860385 KTFACLGYBQMEQR-AWEZNQCLSA-N 301.817 4.020 0 50 DIAA COc1ccc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1 1397299 ITJJBPNMGRUDRB-UHFFFAOYSA-N 311.362 4.184 0 50 DIAA c1ccc(CN2CCC(NC3CCCCCCC3)CC2)cc1 2498979 ZNTOAYGFPVNXQN-UHFFFAOYSA-N 300.490 4.354 0 50 DIAA Cc1ccc(CC(=O)Nc2ccc(Br)cc2C)cc1 2832480 QRAFAGWKPLWJNU-UHFFFAOYSA-N 318.214 4.247 0 50 DIAA COc1ccc(-c2nc3ccccc3nc2N2CCCCC2)cc1 3187101 YKCNJIWNHSTERA-UHFFFAOYSA-N 319.408 4.296 0 50 DIAA O=C(O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 3898102 XMSJLUKCGWQAHO-UHFFFAOYSA-N 302.373 4.496 0 50 DIAA in-vitro Cc1cc(Nc2ccncc2)n2nc(C)c(-c3ccccc3)c2n1 12374420 RCCWJNGMHPXYAY-UHFFFAOYSA-N 315.380 4.152 0 50 DIAA CCc1sc(C(=O)N2CCCC[C@@H]2C)cc1Br 13327252 LXZRUNGTMZHZKN-VIFPVBQESA-N 316.264 4.088 0 50 DIAA FC(F)(F)c1cccc(CNC(=S)Nc2ccccc2)c1 13598785 GLPWQPUDEXHWNN-UHFFFAOYSA-N 310.344 4.192 0 50 DIAA CC[C@H](C)N(C(=O)COc1ccc(Cl)cc1C)[C@H](C)CC 16226076 LARPJAPYHFCRQG-OKILXGFUSA-N 311.853 4.453 0 50 DIAA CN(C)C(=O)c1ccc(-c2nc3ccc(Cl)cc3s2)cc1 32523759 PKGNPJPABYTIHT-UHFFFAOYSA-N 316.813 4.319 0 50 DIAA CO[C@@]1(C)CCCN(C(=O)c2cc3cc(F)ccc3s2)CC1 225435689 GLRCAHGQSYCTRT-KRWDZBQOSA-N 321.417 4.072 0 50 DIAA CCC1(CC)CN(C(=O)c2ccccc2OC)c2ccccc21 622459238 OQTIMGAOVJHCGB-UHFFFAOYSA-N 309.409 4.413 0 50 DIAA C=CC(=O)N[C@H](C)c1ccc(-c2scnc2C)cc1Cl 1875384529 RZWWIHUNRVKCRX-SECBINFHSA-N 306.818 4.135 0 50 DIAA CN(C)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 30323 ZQHVWIPCDPODKO-UHFFFAOYSA-N 309.196 4.312 0 50 DIAA CCOC(=O)c1cnc2ccccc2c1Nc1ccccc1C 98409 TWBJRHQNCGSISF-UHFFFAOYSA-N 306.365 4.464 0 50 DIAA COc1cc(NC(=O)/C=C/c2ccccc2)c(OC)cc1Cl 294120 RYCSCCNLZGURQU-CMDGGOBGSA-N 317.772 4.009 0 50 DIAA Cc1ccccc1-c1cc(=O)oc(-c2c(F)cccc2Cl)n1 457078 IPRORPRXIPFWMT-UHFFFAOYSA-N 315.731 4.470 0 50 DIAA O=C(CSCc1c(F)cccc1Cl)NC1CCCCC1 582899 LAMDASDJESDJPB-UHFFFAOYSA-N 315.841 4.161 0 50 DIAA CC(C)CC(=O)Nc1ccc(Cl)cc1NC(=O)CC(C)C 1063720 KRRBUKDOAITDOV-UHFFFAOYSA-N 310.825 4.309 0 50 DIAA O=C(NC(=S)N(c1ccccc1)c1ccccc1)c1ccco1 1228057 FLSHNEHMQYOPND-UHFFFAOYSA-N 322.389 4.133 0 50 DIAA CCC[C@H](C)NC(=O)[C@@H](C)Oc1cc(Cl)ccc1Cl 2773659 XXAXICZBUSAIEV-VHSXEESVSA-N 304.217 4.066 0 50 DIAA CC(=O)Nc1ccc(-c2csc(NCc3ccccc3)n2)cc1 2859686 DWZZQUVZHPPEAZ-UHFFFAOYSA-N 323.421 4.381 0 50 DIAA C[C@@H](NC(=O)Nc1ccccc1Br)c1ccccc1 3159287 XTZJACNMLRGLOX-LLVKDONJSA-N 319.202 4.332 0 50 DIAA COc1cccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1 3757122 RUZKTERZQBPAEU-UHFFFAOYSA-N 313.740 4.262 0 50 DIAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2cccc(Cl)c2)on1 3908236 WUQPYHFFCHVVOJ-VXGBXAGGSA-N 318.804 4.398 0 50 DIAA CCOc1ccc([C@H](C)NC(=O)Nc2ccccc2F)cc1 6726508 CORRFLZIZILCFN-LBPRGKRZSA-N 302.349 4.107 0 50 DIAA CCc1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10365241 VBPONMNANRQETP-UHFFFAOYSA-N 322.452 4.487 0 50 DIAA Cc1cnc(NC(=O)C(C)(C)Oc2ccccc2C(C)C)s1 16604585 ORDYNMRRZGNMEF-UHFFFAOYSA-N 318.442 4.371 0 50 DIAA CN1CCCCN([C@H](c2ccccc2)c2ccc(Cl)cc2)C1 19329658 RBSDTAAHXCEHHB-LJQANCHMSA-N 314.860 4.415 0 50 DIAA CC[C@@H](c1cccnc1)N(C)Cc1ccc(C(F)(F)F)nc1 65407264 MSCNVCFSCAQEPF-AWEZNQCLSA-N 309.335 4.079 0 50 DIAA CCN(Cc1ccc(Cl)cc1)C(=O)[C@H]1C[C@@H]1c1ccccc1 213135316 IKZOXXDZSXIBDY-MSOLQXFVSA-N 313.828 4.492 0 50 DIAA CC(C)(C)CCCSc1nnc(N2CCCC2)n1C1CC1 225436739 KLNUBKMWSPZAKE-UHFFFAOYSA-N 308.495 4.132 0 50 DIAA CC[C@@H]1CN(Cc2ccc(O)cc2)Cc2ccc(Cl)cc2O1 299785036 LSULNUWIYTVQET-QGZVFWFLSA-N 317.816 4.219 0 50 DIAA CC(C)(C)c1nc([C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)no1 299792465 DWTIOPKWAWPNQK-XHSDSOJGSA-N 311.429 4.060 0 50 DIAA O=C(O)[C@H]1CC[C@H](C2CCC2)N1Cc1ccc2ccccc2c1 1875283434 RZOQOGIAYVWOTB-RTBURBONSA-N 309.409 4.058 0 50 DIAA CCC1(CC)C(=O)Nc2ccc(-c3cn(C(C)C)nc3C)cc21 1875330484 ZNNQXOSEWQTLMZ-UHFFFAOYSA-N 311.429 4.449 0 50 DIAA CCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccccc3)cc12 408761 GPNAMTUVYZOVNS-UHFFFAOYSA-N 324.332 4.137 0 50 DIAA biogenic O=C(Nc1cccc2ccccc12)c1ccc2snnc2c1 780634 XRHVBJSVHZQXOU-UHFFFAOYSA-N 305.362 4.097 0 50 DIAA COc1cc(OC)c(NC(=O)/C=C/c2ccccc2)cc1Cl 1738672 ZSENDNOAOKBSKC-CMDGGOBGSA-N 317.772 4.009 0 50 DIAA CCCCc1oc2c(c(=O)c1C)C(=O)C[C@H](c1ccccc1)C2 2973871 LZZDOJDUUQQOKA-HNNXBMFYSA-N 310.393 4.204 0 50 DIAA CC(=O)c1ccc(OCCCCN2C[C@@H](C)C[C@@H](C)C2)cc1 4842311 WQQPEWWJJVZSMD-IYBDPMFKSA-N 303.446 4.026 0 50 DIAA CCCCCOc1ccc(-c2cc(C(=O)OCCC)n[nH]2)cc1 5614838 MPGXTGOHNVSEFW-UHFFFAOYSA-N 316.401 4.213 0 50 DIAA Cc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1F 13320294 LGXYYVOCJFGRSK-UHFFFAOYSA-N 316.420 4.472 0 50 DIAA CN(Cc1cc(-c2ccccn2)no1)[C@@H]1CCCc2ccccc21 72143986 LKDXRTJGTUQABC-HXUWFJFHSA-N 319.408 4.246 0 50 DIAA COc1cccc(-c2nccn2[C@H]2CCc3ccccc32)c1OC 72478862 CHSDEFKTXWCHMX-KRWDZBQOSA-N 320.392 4.103 0 50 DIAA Cc1ccc(Cl)c(NC(=O)N(C)CC[C@@H]2CCCCO2)c1 95518640 XQMRGQDJFQMPEO-ZDUSSCGKSA-N 310.825 4.071 0 50 DIAA COc1ccc(Oc2cc(CN[C@@H](C)C3(C)CC3)ccn2)cc1 163475095 KKVGBPJRWGGVBX-AWEZNQCLSA-N 312.413 4.161 0 50 DIAA CC(=O)c1cc(CN2CCCC[C@@H]2c2nccs2)cs1 216110032 QCJGWBKFAQUVHD-CYBMUJFWSA-N 306.456 4.134 0 50 DIAA Cc1ccc2c(c1)CC[C@H]2NC(=O)c1ncoc1-c1ccccc1 601443351 DDWNHBHECKMHPH-QGZVFWFLSA-N 318.376 4.067 0 50 DIAA COCc1cc(N2CCC(C3CC3)CC2)c2cc(F)ccc2n1 644136576 VCGFNXKYZJUNKQ-UHFFFAOYSA-N 314.404 4.147 0 50 DIAA CC(C)(C)c1cc(-c2ccccc2)nc(NCc2ccncc2)n1 822276867 WYHHFNMJYVEWFH-UHFFFAOYSA-N 318.424 4.448 0 50 DIAA CCC1(CC)CN(C(=O)c2cccc(O)c2F)c2ccccc21 1295359411 IMPLVYSACXZSLT-UHFFFAOYSA-N 313.372 4.250 0 50 DIAA Cc1cnn(C2CCCC2)c1NC(=O)c1ccc2ccn(C)c2c1 1529174553 VNTWQBQOZGHLLP-UHFFFAOYSA-N 322.412 4.051 0 50 DIAA O=S(=O)(Nc1cccc2c1CCCC2)c1ccc(Cl)cc1 209681 ZALLDRRFUZHREO-UHFFFAOYSA-N 321.829 4.020 0 50 DIAA CC(=O)Oc1ccccc1C(=O)Nc1cc(Cl)ccc1Cl 225052 DFFGBIXFAKFVOC-UHFFFAOYSA-N 324.163 4.171 0 50 DIAA O=C(Nc1ccc2ccccc2c1)c1ccc(Br)o1 240866 NLAQCTYPUSFWMR-UHFFFAOYSA-N 316.154 4.448 0 50 DIAA COc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1O 305464 HIQGZUBJAMRJLB-INIZCTEOSA-N 319.360 4.028 0 50 DIAA Cc1cc(C)cc(NC(=O)Cc2ccc(Br)cc2)c1 442198 NRIRGXIXIDUYOD-UHFFFAOYSA-N 318.214 4.247 0 50 DIAA Cc1cc(F)c(F)c(C(=O)N2CCc3ccccc3C2)c1Cl 465308 FDERZSNBEKNQEJ-UHFFFAOYSA-N 321.754 4.125 0 50 DIAA CCCC(=O)Nc1ccccc1NC(=O)c1cc(C)cc(C)c1 496737 ARQWZHQLCKOQMS-UHFFFAOYSA-N 310.397 4.294 0 50 DIAA COc1cc(/C=C/C(=O)O)ccc1OCc1ccc(Cl)cc1 5175416 FVKZYXKVVCHDQM-WEVVVXLNSA-N 318.756 4.025 0 50 DIAA COCCNc1ncnc2scc(-c3ccc(Cl)cc3)c12 8064145 XCAXJNFQJXDWHL-UHFFFAOYSA-N 319.817 4.070 0 50 DIAA Cc1c([C@@H](C)NCCc2ccccc2)cnn1-c1cccc(F)c1 14949155 GAWNPWSULNDIFD-OAHLLOKOSA-N 323.415 4.213 0 50 DIAA Cc1ccc(-c2noc([C@H](C)n3ccnc3C(C)(C)C)n2)cc1 67643459 UWYQNTHHHRJXNT-ZDUSSCGKSA-N 310.401 4.148 0 50 DIAA COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3O)oc12 153605073 UPPWAHHPPCRROI-UHFFFAOYSA-N 317.728 4.053 0 50 DIAA Clc1ccc(-c2cnc(SCc3ncccn3)o2)cc1 170611038 DHAZJKFXAGDRFU-UHFFFAOYSA-N 303.774 4.077 0 50 DIAA Cc1nc(S[C@@H](C)OC(=O)OC(C)C)n(CC(C)C)c1C 170652040 ZVJGXUQATVKSLX-ZDUSSCGKSA-N 314.451 4.156 0 50 DIAA COc1ccc(Oc2cc(CN[C@@H](C)C3CCC3)ccn2)cc1 178197653 CZQJUEUVUJVJGQ-AWEZNQCLSA-N 312.413 4.161 0 50 DIAA C[C@H](N[C@H]1CC(C)(C)Oc2ccccc21)c1ccncc1F 242317058 YWYYVRORTUXFDG-LRDDRELGSA-N 300.377 4.174 0 50 DIAA O=C(Nc1ccccc1O)c1ccccc1CCC(F)(F)F 408513662 WFRJCLBORUCJFI-UHFFFAOYSA-N 309.287 4.139 0 50 DIAA COc1ccc(CN[C@@H](CCC(F)(F)F)c2cccnc2)cc1 1615572514 WRBDLHKBFSLMAX-INIZCTEOSA-N 324.346 4.264 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(Cc1ccc3ncccc3c1)C2 1704298164 GENJPHVNKOKIIQ-WOJBJXKFSA-N 310.441 4.016 0 50 DIAA CCc1ccccc1-n1nc([C@H](C)CC)nc1[C@H]1CC1(F)F 1875348240 KFIMYABRGOWWPC-DGCLKSJQSA-N 305.372 4.466 0 50 DIAA Cc1ccc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1 63102 CSRFKIZVTIGBKU-INIZCTEOSA-N 303.814 4.427 0 50 DIAA Cc1ccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)cc1 75203 TWAJKRUYQCGCBK-UHFFFAOYSA-N 313.356 4.459 0 50 DIAA CCCc1cc(=O)oc2cc(OCC(=O)c3ccccc3)ccc12 82669 DNAYCAOJDZXWSU-UHFFFAOYSA-N 322.360 4.007 0 50 DIAA Cc1ccc(N2COc3ccc4c(C)cc(=O)oc4c3C2)c(C)c1 98300 IRLUTHHVXLVYBA-UHFFFAOYSA-N 321.376 4.075 0 50 DIAA biogenic Cc1ccc(NC(=O)Cn2c(C)c(C=O)c3ccccc32)cc1C 317490 DYWVOWKFYKXNNP-UHFFFAOYSA-N 320.392 4.018 0 50 DIAA Cc1cccc(-c2cc(C(=O)NC(C)C)c3ccccc3n2)c1 473986 CRTVIMKSSWXKIC-UHFFFAOYSA-N 304.393 4.348 0 50 DIAA COc1cccc(CCC(=O)Nc2ccc(C)cc2)c1Cl 4542807 CQZHRWYCFWDOSV-UHFFFAOYSA-N 303.789 4.228 0 50 DIAA Cc1c2c(c(C)c3c1[C@@]1(C)C=C[C@]3(C)N1C)[C@@]1(C)CC[C@]2(C)N1C 19878398 NIKDGIJCFAIYSB-ZDNVTZCJSA-N 322.496 4.419 0 50 DIAA CS[C@@H](C)CCN(Cc1ccccc1)Cc1nccs1 55167401 RHKZOGUVADTDKG-AWEZNQCLSA-N 306.500 4.287 0 50 DIAA c1cncc(COc2cccc(-c3cnc4ccccc4n3)c2)c1 1775981705 NDHCZFLJXJAACE-UHFFFAOYSA-N 313.360 4.271 0 50 DIAA Cc1cc(-c2ccc3c(c2)COCCN3)ccc1[C@@H]1CCCN1 1875393717 LZJVZNHHZPQZBV-FQEVSTJZSA-N 308.425 4.029 0 50 DIAA CC[C@@]1(C)OC(=O)N2CCc3c(C)[nH]c4c(C)ccc(c34)[C@]21C 118023 WDGAFIUVLUWDTP-MOPGFXCFSA-N 312.413 4.177 0 50 DIAA CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 505795 NMAIMVCGVBBJQR-AWEZNQCLSA-N 313.397 4.226 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2ccccc2C(F)(F)F)c1 858490 AZBDDXSVBQBZKR-UHFFFAOYSA-N 323.314 4.340 0 50 DIAA OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1 968266 OGAKLTJNUQRZJU-UHFFFAOYSA-N 309.453 4.189 0 50 DIAA biogenic,world Cc1cc(C(=O)N[C@H](C)[C@H]2CCCO2)sc1-c1ccccc1 1053798 NWHQRCUJWFNEGW-UKRRQHHQSA-N 315.438 4.021 0 50 DIAA Oc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 4226216 JBIFKLNMMDMHLH-UHFFFAOYSA-N 305.259 4.098 0 50 DIAA OC[C@@]1(Cc2ccccc2)CCCN(C/C=C/c2ccccc2)C1 11934128 UNTRLKZPASUDRF-ZCQBWMKESA-N 321.464 4.017 0 50 DIAA O=C(Nc1ccccc1Br)N1CCc2ccccc21 13745975 OLSVGOFHJSUQIS-UHFFFAOYSA-N 317.186 4.044 0 50 DIAA CC(C)(C)N(Cc1ccccn1)C(=O)/C=C/c1cccc(F)c1 170607563 BHOBJCDPHYAHTQ-ZHACJKMWSA-N 312.388 4.061 0 50 DIAA Cc1ccc(C(=O)N2CCC(c3nccs3)CC2)c(Cl)c1 241231265 KTKVYCLPAXVSAF-UHFFFAOYSA-N 320.845 4.125 0 50 DIAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)Nc1nc(C2CC2)cs1 246223743 ZUDTZIKURFCQSV-SCDSUCTJSA-N 305.447 4.205 0 50 DIAA Cc1ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@H]2c2ccccn2)cc1C 248122128 YGUKEUZTCWKERY-NSHGMRRFSA-N 320.436 4.166 0 50 DIAA Cc1ncc(CNCc2ccc(OC3CCCC3)cc2)s1 264402837 WGWYAFVBFHGFKV-UHFFFAOYSA-N 302.443 4.063 0 50 DIAA CC1=CCN(C(=O)Nc2cccc(C3SCCS3)c2)CC1 270123315 MPCUHKIDGQTLCF-UHFFFAOYSA-N 320.483 4.349 0 50 DIAA CCN(C(=O)c1ccc(F)c2ccccc12)c1cccnc1C 408515584 SODUHVVUAMSCLH-UHFFFAOYSA-N 308.356 4.349 0 50 DIAA CCCC[C@@H]1CN(Cc2cccc(O)c2Cl)C[C@H](C2CC2)O1 1875247996 SRSNEYIROOTLTR-NVXWUHKLSA-N 323.864 4.215 0 50 DIAA CNC(=O)c1cccc2nc(-c3c[nH]c4c(C)cccc34)ccc12 1875390150 LXTVVZXZXDWXNF-UHFFFAOYSA-N 315.376 4.051 0 50 DIAA O=C(c1c[nH]nc1C1CCCCC1)N1CCCc2ccccc2C1 2356167974 KRFTYQASOARXJB-UHFFFAOYSA-N 323.440 4.046 0 50 DIAA Cc1ccccc1CNC(=O)CSc1ccc(Cl)cc1 289703 IIDNXGZQMWTSFC-UHFFFAOYSA-N 305.830 4.057 0 50 DIAA CCOc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C 434106 UQTKRYNQEBSMJE-UHFFFAOYSA-N 322.364 4.301 0 50 DIAA CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1 574279 GIGDQZDSCWRAEN-UHFFFAOYSA-N 308.406 4.088 0 50 DIAA CCOc1cc(NC(=O)c2cccc(C)c2)ccc1OC(F)F 2800046 IUBGUDOSSWFIFK-UHFFFAOYSA-N 321.323 4.247 0 50 DIAA CC(=O)Oc1ccccc1C(=O)Nc1ccccc1C(C)(C)C 4843083 HAIGSFCHZUYBOZ-UHFFFAOYSA-N 311.381 4.162 0 50 DIAA CCCOc1ccc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1 13925341 LQZQUPGQYFYQFJ-AQTBWJFISA-N 321.376 4.128 0 50 DIAA CC(=O)Nc1ccc(Nc2ccnc3c(F)cc(F)cc23)cc1 54202476 NRQMAARJRPMXIJ-UHFFFAOYSA-N 313.307 4.215 0 50 DIAA c1ccc2[nH]c(C[C@H]3CCCN(Cc4ccsc4)C3)nc2c1 72164133 QLGMAMFYLYOTSM-CQSZACIVSA-N 311.454 4.079 0 50 DIAA C[C@H](c1ccc(CN(Cc2cccc(O)c2)C2CC2)cc1)N(C)C 215361712 JDKPIQYEAFZGAH-MRXNPFEDSA-N 324.468 4.179 0 50 DIAA COCC[C@H](NC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C)c1ccc(C)o1 222190197 LJDVVHHUNCLYEZ-VYDXJSESSA-N 319.445 4.020 0 50 DIAA Cc1cc(C)cc(-n2ccnc2SCc2oc(C)nc2C)c1 241961239 UQNUNUUJEALUHJ-UHFFFAOYSA-N 313.426 4.386 0 50 DIAA CC(C)(C)C(=O)N1CCC(Nc2ccc(C3CC3)c(F)c2)CC1 252493419 NBSGDYUFTPOLJF-UHFFFAOYSA-N 318.436 4.152 0 50 DIAA Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccccn2)c(F)c1 299785022 IPNMAFDVNZJAAN-QGZVFWFLSA-N 313.376 4.288 0 50 DIAA CCCCCCOc1ccc(-c2cnn(C)c2C(C)=O)cc1 426372039 LGQZMGUZMTVNAU-UHFFFAOYSA-N 300.402 4.249 0 50 DIAA CC(C)n1ccnc1CN[C@H]1CCCC[C@H]1CC(F)(F)F 451299481 RUIUIBOIVUYAER-STQMWFEESA-N 303.372 4.065 0 50 DIAA CC(C)(C)CCCCC(=O)N=c1cc(C2CCCCC2)[nH][nH]1 1875356668 PLXUETQVSWQPIA-UHFFFAOYSA-N 305.466 4.424 0 50 DIAA O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(ccc3ccccc23)N1 79862 YBIPARJWOCNQDK-OAHLLOKOSA-N 317.344 4.043 0 50 DIAA COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1N 115320 BFTSSBFDWAVAHA-UHFFFAOYSA-N 302.182 4.091 0 50 DIAA CC(=O)n1c2ccccc2c2[nH]c(=S)n(Cc3ccccc3)c21 140435 IMDCSUFVPPZQFB-UHFFFAOYSA-N 321.405 4.362 0 50 DIAA CCc1cccc(CC)c1NC(=O)COc1cccc(Cl)c1 145181 QSZGBPDLVGWZIH-UHFFFAOYSA-N 317.816 4.482 0 50 DIAA O=C(Nc1ccc(Cl)cc1)c1cccc(Br)c1 347109 OBWSILMBZLRJJZ-UHFFFAOYSA-N 310.578 4.355 0 50 DIAA Cc1cccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)c1 361211 ZXPCGHCHBJYNBF-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA O=C(Nc1ccc(Cl)cn1)c1cccc(C(F)(F)F)c1 1052243 CMRAAOAEGCUEIJ-UHFFFAOYSA-N 300.667 4.006 0 50 DIAA Cc1cccc(Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)c1 2194120 QJZZXTSOTHZWLG-ZDUSSCGKSA-N 319.364 4.034 0 50 DIAA CCOc1ccccc1OCCCOc1ccccc1CC 4702171 BMVNUZWZISAKFY-UHFFFAOYSA-N 300.398 4.496 0 50 DIAA Cc1nc2ccc(F)cc2c(O)c1CN(C)Cc1ccccc1 8717114 KZADZIYSRIIIIO-UHFFFAOYSA-N 310.372 4.020 0 50 DIAA CC(C)n1cccc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1 156146386 ZHYWNPPYPWHROI-QGZVFWFLSA-N 310.441 4.335 0 50 DIAA C[C@@H](CNCc1cc(Br)cs1)c1ccsc1 165087474 OPSJWTTVKOZLBR-VIFPVBQESA-N 316.289 4.465 0 50 DIAA CCCOc1ccccc1NCc1csc([C@@H]2CCCO2)n1 179450252 PDAXCXXCKIQFTN-INIZCTEOSA-N 318.442 4.396 0 50 DIAA Cc1noc(C)c1[C@H](C)CC(=O)Nc1ccc2sncc2c1 191326604 OLSRQFSVDDDODS-SECBINFHSA-N 315.398 4.033 0 50 DIAA CCn1c(C)cc(C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1C 229852502 WGHSPBJLLGPGJE-SIXWZSSISA-N 302.462 4.069 0 50 DIAA Fc1c(Br)ccc(C(F)(F)F)c1Br 263623997 MMJQTYRFUGOVMF-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA CO[C@@H](C)c1ccc(-c2ccc(C(=O)NC3CC3)s2)cc1 426612500 DVMSEPRDLCNKCD-NSHDSACASA-N 301.411 4.015 0 50 DIAA Cc1ncc(CN2CCCC[C@H]2c2ncc(-c3ccccc3)[nH]2)o1 1351365017 WSZPWRUFXFJXPM-SFHVURJKSA-N 322.412 4.100 0 50 DIAA Cc1cncc([C@H]2CCN(c3nc4cccc(F)c4s3)C2)c1 2325855272 PSGUQYRIGFQNJW-LBPRGKRZSA-N 313.401 4.133 0 50 DIAA CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1 123268 HQNSVGFFIOHFQL-UHFFFAOYSA-N 320.186 4.100 0 50 DIAA O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCCC1 200552 GBFJGXCHGTUEFO-UHFFFAOYSA-N 308.406 4.199 0 50 DIAA Cc1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 407518 VWQQRQILQZIOEZ-UHFFFAOYSA-N 315.372 4.478 0 50 DIAA CC[C@H](OC(=O)c1ccccc1C(=O)O)[C@H](C)c1ccccc1 409673 UOFZNTZCBKYMPM-DYVFJYSZSA-N 312.365 4.124 0 50 DIAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1ccccc1 476015 NGMRUAKWMPBPLB-VQHVLOKHSA-N 306.192 4.323 0 50 DIAA Cc1ccc(C(=O)CCC(=O)Nc2ccccc2Cl)cc1 859042 QMNYMMDGWFPLCB-UHFFFAOYSA-N 301.773 4.250 0 50 DIAA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)cc1 2485002 YEQIKRNFSPQAIC-AWEZNQCLSA-N 317.458 4.084 0 50 DIAA Cc1ccc(OCCCN2CCCCC2)c(Br)c1 3003064 UJRDNFGECMCHET-UHFFFAOYSA-N 312.251 4.012 0 50 DIAA CC(C)(CCC(=O)Nc1ccccc1)C(=O)Nc1ccccc1 3127766 UHTLBVLYKJPPKF-UHFFFAOYSA-N 310.397 4.070 0 50 DIAA Ic1ccc(-c2nc3ccccc3o2)cc1 3161472 GLRVAFAIWYHTEZ-UHFFFAOYSA-N 321.117 4.099 0 50 DIAA O=C(CNC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 4783177 VRATXEGKBMSAJF-UHFFFAOYSA-N 303.833 4.081 0 50 DIAA Cc1cc(C)c(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cn1 77340493 ITJUUVRHGBLSTF-SFHVURJKSA-N 312.388 4.205 0 50 DIAA C[C@@H](CCNc1cccc(C[S@](C)=O)c1)c1ccccc1 194158259 KSZOQZODLVGVSG-BTYIYWSLSA-N 301.455 4.171 0 50 DIAA COc1ccc(CN2CCC[C@H]2c2nccs2)cc1Cl 215529874 IXBPOXXLNJXGLT-ZDUSSCGKSA-N 308.834 4.142 0 50 DIAA CC[C@H](CNC(=O)c1cccc(Cl)c1)c1ccc(F)cc1 227154771 YZHCVWIMHVQISU-GFCCVEGCSA-N 305.780 4.403 0 50 DIAA c1ccc([C@H]2CN(C[C@H]3CCCCO3)Cc3ccccc32)cc1 239637118 BIWSCYRZAJFDGR-TZIWHRDSSA-N 307.437 4.203 0 50 DIAA Cc1cc(O)c(C(C)C)cc1NC(=O)c1nnc(C(C)C)s1 253407597 DNJBCQOHWASIPY-UHFFFAOYSA-N 319.430 4.051 0 50 DIAA Fc1ccccc1CCOc1ccc(CNC2CCCC2)cc1 299781078 CYYIRWZPYPENTH-UHFFFAOYSA-N 313.416 4.479 0 50 DIAA CCCCC(=O)Nc1ccc(NC(=O)C2CCC2)cc1Cl 822815986 PQEDHAYNOXICGI-UHFFFAOYSA-N 308.809 4.207 0 50 DIAA C[C@@H]1Cc2cc(NC(=O)CCc3c[nH]c4ccccc34)ccc2O1 828059960 CADWZSLHVPTLTI-CYBMUJFWSA-N 320.392 4.063 0 50 DIAA O=C(Nc1cccc(-c2cnc[nH]2)c1)c1ccc(F)cc1Cl 952972335 OWTFJTRQRPXBJH-UHFFFAOYSA-N 315.735 4.122 0 50 DIAA CCNCc1ccc(NC(=O)Cc2c(C)oc3ccccc23)cc1 1875341361 QBXMDKXIOJSMHS-UHFFFAOYSA-N 322.408 4.032 0 50 DIAA O=C(NC[C@@H]1CCCC2(CC2)C1)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3 2325879917 MEWZHLJLOQDBIS-NXBFSHDWSA-N 316.489 4.081 0 50 DIAA Cc1cccc(OC(=O)c2ccccc2Br)c1C 29081 ARGRSTCCCCBZDF-UHFFFAOYSA-N 305.171 4.285 0 50 DIAA O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccccc1 273806 HMCZRNIZFJNCEY-UHFFFAOYSA-N 301.345 4.170 0 50 DIAA CCc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1 376347 XKJSHXYDGLSAFX-UHFFFAOYSA-N 306.365 4.465 0 50 DIAA CC[C@H](Sc1cccs1)C(=O)N[C@H](C)c1ccccc1 473204 LYJHWIIVGLNLDM-OCCSQVGLSA-N 305.468 4.496 0 50 DIAA CC[C@H](NC(=O)c1ccc(Br)s1)c1ccccc1 1052144 JLJUMCBNNNGYBG-NSHDSACASA-N 324.243 4.392 0 50 DIAA COc1ccc([C@@H](C)n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1 2882804 FBPQXRFSBHXSRW-LLVKDONJSA-N 313.397 4.128 0 50 DIAA O=C(CCc1ccccc1)N[C@H]1CCCC[C@H]1Cc1ccco1 5073877 VOQVDQFARQUJTM-HKUYNNGSSA-N 311.425 4.130 0 50 DIAA O=C(Nc1ccccc1N1CCCC1)c1cc2cc(F)ccc2[nH]1 5351192 MOSJAXALABXKFQ-UHFFFAOYSA-N 323.371 4.160 0 50 DIAA Cc1cc(F)ccc1NC(=O)c1c(-c2ccccc2)noc1C 6260194 MYXXGSFTRVBISF-UHFFFAOYSA-N 310.328 4.350 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 90614395 YWYQTGBBEZQBGO-XZFZAJOPSA-N 320.517 4.387 0 50 DIAA O=C1c2ccccc2CC[C@H]1CNCCCCc1ccccc1 96026843 ZWGLBJGWHOACNS-IBGZPJMESA-N 307.437 4.044 0 50 DIAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 100096110 AXWYLXKJHLTUFA-HDICACEKSA-N 321.376 4.159 0 50 DIAA Cc1cc(O)c(C(C)C)cc1NC(=O)CCCc1nccs1 252503558 VFFJFXMNYNWSAU-UHFFFAOYSA-N 318.442 4.242 0 50 DIAA CCSCc1nc(O)c2cc(Oc3ccccc3)ccc2n1 611909169 YGCGJOSROHRGDK-UHFFFAOYSA-N 312.394 4.381 0 50 DIAA Cc1ccc(OCC(=O)c2ccccc2)c(Br)c1 397789 BTISHSOIFDWYLH-UHFFFAOYSA-N 305.171 4.019 0 50 DIAA Cc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1Cl 2522060 JGNJFWFLZCDBDL-UHFFFAOYSA-N 317.772 4.062 0 50 DIAA CCn1c(/C=C\c2ccccc2Cl)nc2ccccc2c1=O 4724442 WDAGXHGFHWUQAP-QXMHVHEDSA-N 310.784 4.240 0 50 DIAA O=c1oc(-c2ccc(-c3ccccc3)cc2)nc2ccc(O)cc12 4807432 HDUZWMNXQAMROQ-UHFFFAOYSA-N 315.328 4.228 0 50 DIAA CC(=O)Nc1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1 10335417 FMMASKVSGZYCPA-UHFFFAOYSA-N 324.424 4.340 0 50 DIAA Cc1ccc(CC(=O)Nc2ccnn2C2CCCCC2)cc1F 19148848 LKKHCCGBNMXQLA-UHFFFAOYSA-N 315.392 4.017 0 50 DIAA O=C(Nc1ccc2cc[nH]c2c1)c1ccc(-n2cccc2)cc1 32087929 IHLGWJQPJUSZJG-UHFFFAOYSA-N 301.349 4.211 0 50 DIAA CC[C@@H](C)N(Cc1ccc(CO)o1)Cc1ccccc1Cl 55195490 PVKSQDJZBKWPCL-CYBMUJFWSA-N 307.821 4.226 0 50 DIAA Cc1oc(-c2ccc(F)cc2F)nc1CN1C[C@H]2CCC[C@@H]1C2 138637775 FDFUSNHLFFVFAF-GXTWGEPZSA-N 318.367 4.303 0 50 DIAA O=C(Nc1ccc2ncsc2c1)N1CCC[C@@H]1C1CCC1 171076699 ZAOXHULXIWRMLE-CQSZACIVSA-N 301.415 4.093 0 50 DIAA O=C(O)CCCCN1CCC[C@H]1Cc1ccc2ccccc2c1 373267260 JYALCGZILDKWMM-IBGZPJMESA-N 311.425 4.102 0 50 DIAA Cc1cccc(C)c1[C@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 659337096 PBEQNFHYLHROGF-RBUKOAKNSA-N 322.452 4.057 0 50 DIAA O=C1[C@@H](c2cccc(Cl)c2)CCN1c1cncc2ccccc12 1875335073 RNKBROMGPBKNFK-QGZVFWFLSA-N 322.795 4.409 0 50 DIAA O=C(Cc1ccc2ccccc2c1)OCc1cncc(Cl)c1 2325855305 RWJURIFHXAEVSV-UHFFFAOYSA-N 311.768 4.174 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccc3ccccc3c2)cc1C 188595 SAYKIQCKHPJLLE-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA O=C(Cc1ccccc1)Nc1ccc(N2CCCC2)c(Cl)c1 316857 OIPOHWQDVDOVHK-UHFFFAOYSA-N 314.816 4.121 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 362273 NHLMTWJSUDJRRX-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CC(C)Cc1nnc(NC(=O)/C=C/c2ccc(Cl)cc2)s1 465429 FXODBZSKRNYRSB-VMPITWQZSA-N 321.833 4.042 0 50 DIAA CC1=C(C)C[C@H](C(=O)Nc2cccc3ccccc23)[C@@H](C(=O)O)C1 4702081 KLMGMFWVIBKJKG-IRXDYDNUSA-N 323.392 4.226 0 50 DIAA Cc1cc2occ(CC(=O)Nc3ccccn3)c2c(C)c1Cl 4865790 VSIVHBAHMWFMEX-UHFFFAOYSA-N 314.772 4.279 0 50 DIAA CCc1ccccc1NC(=O)CSCc1ccc(F)cc1 6703282 VONCMEHQQXGITD-UHFFFAOYSA-N 303.402 4.260 0 50 DIAA Cc1ccc(NC(=O)C(C)(C)Oc2cc(C)ccc2Cl)nc1 13744707 BHZINPIZEFGEEG-UHFFFAOYSA-N 318.804 4.148 0 50 DIAA c1ccc(N2CCN(Cc3cccc4ccccc34)CC2)cc1 19536704 VNQAHNFMWPAXAO-UHFFFAOYSA-N 302.421 4.162 0 50 DIAA CC(C)(C)OC(=O)N1CCC(n2ccc3ccccc32)CC1 22012609 VJCXACABXTXLEE-UHFFFAOYSA-N 300.402 4.213 0 50 DIAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1cc2ccccc2s1 263476333 FKTRJDTYJFZTLX-RCBQFDQVSA-N 315.438 4.119 0 50 DIAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cc2ccccc2s1 263476343 FKTRJDTYJFZTLX-WQVCFCJDSA-N 315.438 4.119 0 50 DIAA CN(C/C=C/c1ccccc1)C(=O)Nc1ccnn1C1CCCC1 299773951 HALRBAMDOKMFST-JXMROGBWSA-N 324.428 4.175 0 50 DIAA CCSCc1cccc(NC(=O)c2cc(C(C)C)n(C)n2)c1 471424302 AXLUPLJZYNOQGS-UHFFFAOYSA-N 317.458 4.049 0 50 DIAA C[C@H](Cc1cccc(F)c1)N(C)Cc1cc(O)ccc1Cl 1307829878 UAJOFLHSHNFEGC-GFCCVEGCSA-N 307.796 4.248 0 50 DIAA C[C@H](NCc1cccc(O)c1Cl)[C@@H]1C[C@@H]1c1ccccc1 1875253228 NGEUELJYIRCWIU-VBNZEHGJSA-N 301.817 4.327 0 50 DIAA COc1ccc(Br)cc1CN1CCCCCCC1 4838191 XYWBSNLQHCEMEP-UHFFFAOYSA-N 312.251 4.224 0 50 DIAA CC(C)=CCN1CCC[C@H](c2[nH]ncc2-c2cccc(F)c2)C1 12242617 PGKYSGBVTAFTMM-INIZCTEOSA-N 313.420 4.361 0 50 DIAA COc1ccc([C@@H]2CCCN2C(=O)Nc2cccc(F)c2)cc1 36621057 IHDLCSBFMWWFSA-KRWDZBQOSA-N 314.360 4.203 0 50 DIAA CCOc1ccccc1CNC(=O)Nc1cccc(Cl)c1 40663235 RAZGSKVNVWFQGQ-UHFFFAOYSA-N 304.777 4.060 0 50 DIAA Cc1ccc(C(=O)N(C)[C@@H](C)c2ccncc2)c2ccccc12 67641264 SGQAMVXGBVIIPQ-HNNXBMFYSA-N 304.393 4.376 0 50 DIAA C[C@@H](C(=O)Nc1ccccc1Nc1ccccc1)C1CCOCC1 180806876 XHUFEOLFILWVQF-OAHLLOKOSA-N 324.424 4.431 0 50 DIAA C[C@]1(CCc2ccccc2)CCN(C(=O)c2cc(C3CC3)on2)C1 252537202 KQVBXKQRKOVQKJ-FQEVSTJZSA-N 324.424 4.037 0 50 DIAA O=C(NCCCCCc1nc2ccccc2[nH]1)Nc1ccccc1 263588836 ZCPIZESIVHVDOJ-UHFFFAOYSA-N 322.412 4.097 0 50 DIAA O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ncoc1C1CC1 293978236 DOIXKEDBSFWPEX-UHFFFAOYSA-N 316.788 4.015 0 50 DIAA Cc1nc([C@@H](C)N(C)C(=O)c2c[nH]c3ccccc23)c(C)s1 952980021 WZBIDXKXAHLNLF-SNVBAGLBSA-N 313.426 4.074 0 50 DIAA Cc1cc(NC(=O)[C@@]23CCCC[C@H]2CC(F)(F)C3)cnc1C 1875328805 NFUVHVRRFWRHFL-XJKSGUPXSA-N 308.372 4.243 0 50 DIAA Cc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCC4)c(C)c1 207967 AMZJHECXBCWQCJ-UHFFFAOYSA-N 322.433 4.215 0 50 DIAA CC[C@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1C 449841 NQFAKIBZLNMPBA-INIZCTEOSA-N 303.789 4.445 0 50 DIAA C[C@@H](CNC1CCN(Cc2ccccc2)CC1)c1ccccc1 1229349 GBUUCRUNSONKDL-SFHVURJKSA-N 308.469 4.044 0 50 DIAA Cc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1 2852106 VFKKNPCGFUCXPD-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA CCOC(=O)c1ccc(Nc2cc(C)c3ccccc3n2)cc1 4049850 XVHRPEPSTLKBOU-UHFFFAOYSA-N 306.365 4.464 0 50 DIAA COc1cccc2c1O[C@@H](C(C)C)N1N=C(c3ccccc3)C[C@@H]21 5614034 HMYJRLOFUIUWFT-PXNSSMCTSA-N 322.408 4.221 0 50 DIAA O=C(c1ccoc1)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 12595060 IHCUXKASWAPTMQ-ZDUSSCGKSA-N 319.351 4.043 0 50 DIAA CC[C@@H](C)c1ccc([C@@H](C)NC(=O)c2c(C)noc2C)cc1 16604764 ZRMXKMAFUOCRBL-VXGBXAGGSA-N 300.402 4.296 0 50 DIAA Cc1ccc([C@@H](C)CCCS(=O)(=O)C(C)(C)Cl)cc1 45070910 DXEFSJHKSWSNHV-ZDUSSCGKSA-N 302.867 4.268 0 50 DIAA C[C@H](c1ccncc1)N(C)Cc1ccccc1OC(F)(F)F 67716185 NFEHJIMDBIRVKR-GFCCVEGCSA-N 310.319 4.173 0 50 DIAA O=C(c1cccc(F)c1F)N1CCCC[C@H]1c1ccc(F)cc1 77437625 XGHYYJHKCSRDAO-INIZCTEOSA-N 319.326 4.471 0 50 DIAA O=C(C[C@@H](c1ccccc1)c1ccccc1Cl)NCC(F)F 95522095 NACOHBDJKLFKBG-AWEZNQCLSA-N 323.770 4.243 0 50 DIAA CCc1ccc(-c2cc(NC(=O)Cc3ccccc3)on2)cc1 111174003 VUNJXZSFFROBFY-UHFFFAOYSA-N 306.365 4.085 0 50 DIAA CC(C)CCC(=O)N[C@H](c1cccnc1)c1cc2ccccc2o1 369154880 AFHDPMJLTSTKGO-HXUWFJFHSA-N 322.408 4.470 0 50 DIAA C[C@H](c1ccc(-c2ccc(O)c(Cl)c2)cc1)N1CCOCC1 426386501 YECNBCONWJZJHC-CYBMUJFWSA-N 317.816 4.106 0 50 DIAA CCCCCCOc1ccc(-c2cc(O)nc(C)n2)c(F)c1F 426613654 RBCWRJVYTTWLAL-UHFFFAOYSA-N 322.355 4.395 0 50 DIAA CSc1cccc(NC(=O)[C@H](C)N2CC3(CCC3)C[C@H]2C)c1 433256163 JWXOLYQHBHPJBK-KGLIPLIRSA-N 318.486 4.000 0 50 DIAA CC(C)Oc1ccc2c(c1)[C@H](OC(=O)c1cncs1)CCC2 2325855461 BIYSYWSIVMQKAR-OAHLLOKOSA-N 317.410 4.165 0 50 DIAA CCOC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2 182847 WSCNGQKHTQGQTD-UHFFFAOYSA-N 324.380 4.038 0 50 DIAA biogenic COC(=O)c1ccc(COc2ccc(-c3ccccc3)cc2)o1 284617 LMIJJLZQWWHCMY-UHFFFAOYSA-N 308.333 4.312 0 50 DIAA Cc1cc(=O)oc2cc(OC(=O)C3CCCCC3)c(Cl)cc12 316382 VHGAVXIBDQOUDE-UHFFFAOYSA-N 320.772 4.241 0 50 DIAA CCOc1cccc(C(=O)Nc2nc3ccc(C)cc3s2)c1 435151 WHDRQPDMPCZGAI-UHFFFAOYSA-N 312.394 4.256 0 50 DIAA Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1 453559 VOBNLRTZQXVEHX-UHFFFAOYSA-N 323.175 4.342 0 50 DIAA CCOc1ccccc1NC(=O)NCc1ccccc1Cl 611568 MAKPHGJOPDWAQU-UHFFFAOYSA-N 304.777 4.060 0 50 DIAA Cc1ccc2ccccc2c1NS(=O)(=O)c1cccs1 1396304 ITONRCGCZCIYDF-UHFFFAOYSA-N 303.408 4.011 0 50 DIAA CC(C)=C[C@H]1[C@H](C(=O)Nc2nc3c(s2)CCCC3)C1(C)C 4511954 HVYQPEABVVQOSH-SMDDNHRTSA-N 304.459 4.199 0 50 DIAA COc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2)cc1C 6796688 GGXBBNGTVHEWBK-ONNFQVAWSA-N 301.773 4.309 0 50 DIAA O=C(NCc1cccc(Cl)c1)Nc1ccc(Cl)cc1F 20437298 JRIHUVDUKKGAAF-UHFFFAOYSA-N 313.159 4.454 0 50 DIAA Cc1cc(NCC(C)C)n2nc(C)c(-c3ccc(F)cc3)c2n1 21798914 XCHQODXMQRPXFW-UHFFFAOYSA-N 312.392 4.220 0 50 DIAA O[C@@H](COc1ccc(Cl)cc1)CSCc1ccccc1 23114704 VIJDEEQOHCLYHJ-HNNXBMFYSA-N 308.830 4.013 0 50 DIAA CC(C)(Oc1cccc(Cl)c1)c1nc(-c2ccccn2)no1 170609048 HSGWNQINSJCWGN-UHFFFAOYSA-N 315.760 4.099 0 50 DIAA Cc1ccc(C)c(-c2nc(N3CCOCC3)cc3ccccc23)c1 1241190062 UYRFDKTZLFSQET-UHFFFAOYSA-N 318.420 4.355 0 50 DIAA C[C@H](O)c1cnc(CN(Cc2ccoc2)C2CCCCC2)s1 1614998015 MVKVRJQLJLGTMB-ZDUSSCGKSA-N 320.458 4.124 0 50 DIAA COc1ccc(-c2nc(C)nc3ccsc23)c2cccnc12 2100555576 XSQCCXRZODIVIP-UHFFFAOYSA-N 307.378 4.224 0 50 DIAA O=C(/C=C/c1cccc(F)c1)O[C@@H]1CCC[C@@H]1c1cccnc1 2325742994 LWBKQECSJITZOZ-AQRBRUGDSA-N 311.356 4.113 0 50 DIAA Cc1cc(C)nc(Nc2ccc(OCc3ccccc3)cc2)n1 150115 KFGVDKNSEBYOED-UHFFFAOYSA-N 305.381 4.416 0 50 DIAA Cc1ccc(C)c(NC(=S)NC(=O)c2ccc(Cl)cc2)c1 443449 IFCXHHBCGUNGLU-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA O=C(Nc1ccccc1C(F)(F)F)[C@@H]1C[C@@H]1c1ccccc1 483592 IDTBXZXFTOBRBL-CHWSQXEVSA-N 305.299 4.448 0 50 DIAA COc1ccccc1-c1c(C)nn2c(C(F)(F)F)cc(C)nc12 609026 PUDSKOWMVKQSLY-UHFFFAOYSA-N 321.302 4.041 0 50 DIAA CCCCOc1ccc(C(=O)N2CCc3ccccc3C2)cc1 2879995 FXCYKYGMTAOQKU-UHFFFAOYSA-N 309.409 4.064 0 50 DIAA Cc1cc(C(=O)Nc2nccs2)sc1-c1ccccc1 16603248 ZUHUORDZRRLZMH-UHFFFAOYSA-N 300.408 4.432 0 50 DIAA CC[C@@H](C)CN1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 43071788 VPXALHNJSVVHHG-ZBFHGGJFSA-N 315.436 4.441 0 50 DIAA Cn1ccnc1CC[C@@H]1CCCCN1Cc1ccc(Cl)s1 77485516 NYTRQTARYSSQAL-ZDUSSCGKSA-N 323.893 4.122 0 50 DIAA Cc1ccc(C)c2c(C)c(C(=O)N3CCC[C@@H]3C(F)(F)F)[nH]c12 91547102 GSJLGDPAWYWBKG-GFCCVEGCSA-N 324.346 4.260 0 50 DIAA Cc1ccc([C@@H](C)NCc2cccc(N3CCCC3=O)c2)s1 155255005 YEDUCODJAKBUCM-CQSZACIVSA-N 314.454 4.034 0 50 DIAA C[C@H]1CC(=O)C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](O)CC[C@H]34)[C@@]12C 1857524416 UXYRZJKIQKRJCF-PSONGVRYSA-N 304.474 4.205 0 50 DIAA Cc1ccccc1NCc1noc(-c2c(F)cccc2Cl)n1 1875326198 LRVLSICVFVRFAT-UHFFFAOYSA-N 317.751 4.450 0 50 DIAA Fc1ccc(-c2csc(CSc3cnccn3)n2)cc1 2325855093 HMHXNDSSTGBUOF-UHFFFAOYSA-N 303.387 4.032 0 50 DIAA CC(C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 128623 ODAAQSPKJWWKMM-UHFFFAOYSA-N 303.789 4.481 0 50 DIAA COc1ccc(-c2csc(NC(=O)c3ccc(C)cc3)n2)cc1 316884 NECVDTDPTQYYCD-UHFFFAOYSA-N 324.405 4.379 0 50 DIAA COc1cc(OC)c(NC(=O)c2ccc(C)c(C)c2)cc1Cl 363716 HGKGRVIDPNWGQB-UHFFFAOYSA-N 319.788 4.226 0 50 DIAA CCc1cccc(NC(=O)c2ccc(Br)cc2)c1 376228 ODLXNWNJKWBEQL-UHFFFAOYSA-N 304.187 4.264 0 50 DIAA COc1ccccc1C(=O)OCc1c(Cl)cccc1Cl 618275 PWGHNSBLDGFLMK-UHFFFAOYSA-N 311.164 4.359 0 50 DIAA CCc1sc(NC(=O)c2cccnc2)nc1-c1ccccc1 1055351 IBBHNMJNOQCHTN-UHFFFAOYSA-N 309.394 4.020 0 50 DIAA Cc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1 2203193 LTJVFKVRPDKCRU-UHFFFAOYSA-N 308.425 4.482 0 50 DIAA CCc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1 2754191 KZGPNCNEEDHINV-UHFFFAOYSA-N 315.241 4.197 0 50 DIAA O=C(N1N=CC[C@@H]1c1ccccc1)C12CC3CC(CC(C3)C1)C2 4546529 ALUUBIDJFWILGW-ZVQXUQNISA-N 308.425 4.162 0 50 DIAA Cc1cccc(C(=O)Nc2ccc(NCc3ccccn3)cc2)c1 4865991 YTTURNIBVZUXCJ-UHFFFAOYSA-N 317.392 4.254 0 50 DIAA O=C(Nc1ccccc1Cl)c1ccc(CN2CCCC2)cc1 10372220 LYLZUODJQWHIDD-UHFFFAOYSA-N 314.816 4.188 0 50 DIAA CC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1 12381331 VNISXEXFIZPZAJ-UHFFFAOYSA-N 314.360 4.063 0 50 DIAA Cc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)o1 15010871 NJULQGBGLYADGS-JYRVWZFOSA-N 319.769 4.482 0 50 DIAA Fc1ccc(COC2CCN(Cc3cccs3)CC2)cc1 181531789 YSMLOGBRASZHHF-UHFFFAOYSA-N 305.418 4.068 0 50 DIAA Fc1cc(C(F)(F)F)c(Br)cc1Br 263624829 UOALYNOUDFFNPT-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA C[C@@H](CNC(=O)c1cc(-c2ccco2)nc2ccccc12)C1CC1 920030438 VMLHCXYFPVVZPX-ZDUSSCGKSA-N 320.392 4.271 0 50 DIAA C=CC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1 1120462345 OESADGWLBRSCLM-INIZCTEOSA-N 306.192 4.385 0 50 DIAA Cc1nc2c(o1)CCC[C@@H]2CC(=O)O[C@@H]1CCC=CCCC1 2325769411 RUCWGCSYASFDDG-HUUCEWRRSA-N 303.402 4.225 0 50 DIAA CC(C)=CCC[C@@H](C)CN1CCN(c2ccc(F)cc2)CC1 214466 WBTOYJQHYYBOHL-QGZVFWFLSA-N 304.453 4.330 0 50 DIAA Cc1cc(C)cc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)c1 371509 OZTULMDLWXOYIZ-JTQLQIEISA-N 300.427 4.137 0 50 DIAA Fc1ccc(-n2c(-c3ccccc3)c[n+]3c2SCCC3)cc1 389466 ZLLZGFPQRHLOQI-UHFFFAOYSA-N 311.405 4.067 0 50 DIAA Cc1nc(N2CCC(C)CC2)c2c3c(sc2n1)CCCC3 437798 UAUWGPDPXMRJEW-UHFFFAOYSA-N 301.459 4.115 0 50 DIAA C[C@H](Sc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1 444031 CUZMRJROZQLJML-ZDUSSCGKSA-N 319.857 4.479 0 50 DIAA Cc1ccc(OCCCC(=O)Nc2ccccc2Cl)cc1 1775868 UUAKLFKYIUWTLI-UHFFFAOYSA-N 303.789 4.446 0 50 DIAA CCCCCCc1cc2c3c(c(=O)oc2cc1OC)CCC3 4853512 CUQRMRTXIDBXOS-UHFFFAOYSA-N 300.398 4.413 0 50 DIAA COc1ccccc1N1CCN(CC[C@H](C)c2ccccc2)CC1 4981088 OOAXGTRWFRTCCM-SFHVURJKSA-N 324.468 4.011 0 50 DIAA O=C(Nc1c(-c2cccs2)nc2ccccn12)c1ccccc1 5594954 VERRNGZGQJKUJC-UHFFFAOYSA-N 319.389 4.315 0 50 DIAA CC(C)c1ccc(Cn2c(CCCO)nc3ccccc32)cc1 12377780 ZZVMYXUKUJRGDM-UHFFFAOYSA-N 308.425 4.133 0 50 DIAA Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(Cc2ccoc2)C1 19770207 GUWBSLBRSFIDSA-KRWDZBQOSA-N 321.424 4.358 0 50 DIAA COc1ccc(CCN(C)Cc2cccc(Cl)c2)cc1OC 23114731 MJVYEBUWRNKZPH-UHFFFAOYSA-N 319.832 4.032 0 50 DIAA O=C(O)c1nc(-c2ccccc2Cl)c2cc(Cl)ccc2n1 44199330 WPSNLOADPUPVMP-UHFFFAOYSA-N 319.147 4.302 0 50 DIAA in-vitro Cc1cccc(CN2CCN(Cc3ccc4occc4c3)CC2)c1 72158479 OWONPPQCXNBBRG-UHFFFAOYSA-N 320.436 4.059 0 50 DIAA C[C@@H](c1ccc(-c2ccc(NC3CCCC3)nn2)cc1)N(C)C 97766384 VLTVFCSPBJMICS-AWEZNQCLSA-N 310.445 4.121 0 50 DIAA c1cc2c(s1)CCN(Cc1ccc([C@H]3CCCCO3)o1)C2 230551912 WGGMGDUKAFNVFN-OAHLLOKOSA-N 303.427 4.141 0 50 DIAA CC1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@H]3CC[C@@H]12 257346333 YMRXPTYHXAWRHM-ALMNHBOISA-N 320.517 4.387 0 50 DIAA CC(C)(C)c1cnc(NC(=O)C2(c3cccc(F)c3)CC2)s1 464102508 AEVCNAKTPGBQPZ-UHFFFAOYSA-N 318.417 4.250 0 50 DIAA C[C@H](c1cccc(-c2cccc(F)c2C(=O)O)c1)N1CCCC1 534649431 VASRSXFBZLYARE-CYBMUJFWSA-N 313.372 4.348 0 50 DIAA CN(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1 101106 CFGJXJSRSXUEHG-UHFFFAOYSA-N 311.425 4.022 0 50 DIAA CC(=O)c1c(Cl)nc2cccc3c2c1-c1ccccc1C3=O 232088 FIAZOXXQTRZNNL-UHFFFAOYSA-N 307.736 4.302 0 50 DIAA COc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1 379930 KRNKZBPHQCDWAE-UHFFFAOYSA-N 321.829 4.470 0 50 DIAA CC(=O)Nc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1 401810 ZPSQHFJVDAHUOB-UHFFFAOYSA-N 321.739 4.082 0 50 DIAA CC[C@@H](OC(=O)c1ccccc1C(=O)O)[C@@H](C)c1ccccc1 409672 UOFZNTZCBKYMPM-SUMWQHHRSA-N 312.365 4.124 0 50 DIAA Cc1c(Br)ccc(NC(=O)c2ccc(F)cc2)c1C 465113 GNDZTCMNAYPJJB-UHFFFAOYSA-N 322.177 4.457 0 50 DIAA CC(C(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1 1018262 FRCVNCAOFLELBU-UHFFFAOYSA-N 307.437 4.442 0 50 DIAA CCCNC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1 2752684 QAMJDZVGVYEHHC-UHFFFAOYSA-N 315.413 4.296 0 50 DIAA Cc1ccc(CN2CC[C@H](c3ccc4c(c3)OCO4)C2)cc1C 5018087 DRTYOXXPPQRSHF-SFHVURJKSA-N 309.409 4.022 0 50 DIAA Cc1c(NC(=O)c2ccc(Cl)c(Cl)c2)cccc1C(=O)O 6743364 SAUYBDRQLUJOTO-UHFFFAOYSA-N 324.163 4.252 0 50 DIAA CC(C)(C)c1ccc(OCCCCCCN2CCOCC2)cc1 23115553 YXAQRPYKUGNRSR-UHFFFAOYSA-N 319.489 4.256 0 50 DIAA CC1(NC(=O)CSc2ccnc3cc(Cl)ccc23)CCC1 55175522 QXUKBCDVAIWPMX-UHFFFAOYSA-N 320.845 4.039 0 50 DIAA Cn1c(CN2CCCC[C@@H]2c2ccccn2)cc2cc(F)ccc21 72144316 AKNBBGXHCILCJG-HXUWFJFHSA-N 323.415 4.440 0 50 DIAA CC(C)c1cc(NCc2cc3cc(F)ccc3[nH]2)n2nccc2n1 72166788 XQYDKUFBIHOYJJ-UHFFFAOYSA-N 323.375 4.085 0 50 DIAA CC[C@@H](NC(=O)c1ccc(-c2cc[nH]n2)cc1)c1cccs1 91943721 FBJIFEUTLMBRLP-CQSZACIVSA-N 311.410 4.019 0 50 DIAA Cc1cc(C(=O)N(Cc2sccc2C)CC(C)C)cc(C)n1 215923132 XQXGQPUBXJOSKR-UHFFFAOYSA-N 316.470 4.367 0 50 DIAA Cc1ccc(F)cc1NC(=O)c1ccc(C(F)(F)F)cc1O 622275786 REIBNPQCSWXQBI-UHFFFAOYSA-N 313.250 4.111 0 50 DIAA C[C@@H](NC(=O)c1cc2cccc(Cl)c2n1C)C1=CCCCC1 820723382 PONDPSOZTYQHJA-GFCCVEGCSA-N 316.832 4.450 0 50 DIAA O=C(Nc1ccc2scnc2c1)c1ccc2scnc2c1 828169103 WLIOPUKJHPIQGB-UHFFFAOYSA-N 311.391 4.158 0 50 DIAA CCCN1CCC[C@@H](n2ccnc2-c2cc(C)cc(F)c2)C1 1857672907 LUKLVMWMKBFLJL-QGZVFWFLSA-N 301.409 4.045 0 50 DIAA O=C(/C=C/c1cccc(F)c1)O[C@H]1CCC[C@@H]1c1cccnc1 2325742996 LWBKQECSJITZOZ-UIVAWZFMSA-N 311.356 4.113 0 50 DIAA COc1ccc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 184155 GFEBNMNHJHACLC-SFHVURJKSA-N 303.361 4.323 0 50 DIAA CCOC(=O)c1ccc(OC(=O)Nc2ccccc2CC)cc1 400260 YJLZNPGAWNUKTN-UHFFFAOYSA-N 313.353 4.037 0 50 DIAA Cc1cccc(C)c1NC(=O)Cc1ccc(Br)cc1 442657 AXYBNCXCMVFGLM-UHFFFAOYSA-N 318.214 4.247 0 50 DIAA CCCC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C)c1 462065 MBLWCOJYKVGDJK-UHFFFAOYSA-N 310.397 4.294 0 50 DIAA Cc1nn2c(C(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 2786530 GITUNHGXECXFKV-UHFFFAOYSA-N 311.694 4.435 0 50 DIAA CCOc1ccccc1CCCNC(=O)c1ccccc1Cl 10110846 DUGAYOOBBYQSJB-UHFFFAOYSA-N 317.816 4.101 0 50 DIAA CSc1cccc(NC(=O)NCCc2cccc(Cl)c2)c1 13320124 ZMGXOFRSHSNCIG-UHFFFAOYSA-N 320.845 4.426 0 50 DIAA Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1Br 15442330 VVNRKEGWEHWYQJ-UHFFFAOYSA-N 309.003 4.192 0 50 DIAA FC(F)(Cl)[C@](F)(Cl)[C@@](F)(Cl)C(F)(F)Cl 44351727 IRHYACQPDDXBCB-LWMBPPNESA-N 303.844 4.459 0 50 DIAA in-vitro C/C=C(\C)c1c(-c2ccccc2)ncn1CCCn1ccnc1 65407388 FVLGEYJMWRIOAX-HQYXKAPLSA-N 306.413 4.260 0 50 DIAA Fc1ccccc1CC[C@H]1CCCN(CCc2ccccn2)C1 72154282 PRBKIVVMZAJARB-QGZVFWFLSA-N 312.432 4.108 0 50 DIAA CSc1ccc(CNc2cc(C(C)C)nc3ccnn23)cc1 72422230 AERPRYLTQXQYTM-UHFFFAOYSA-N 312.442 4.187 0 50 DIAA Cc1cc(C)cc(C[C@@H]2CC(=O)N(c3cc(C)ccc3C)C2=O)c1 84460319 JMIBHLWQHPXEQE-GOSISDBHSA-N 321.420 4.042 0 50 DIAA C[C@H](NC(=O)c1ccccc1Br)[C@H]1C[C@H]2CC[C@H]1C2 101898358 IGMNBLIBHADVHT-ZJQBRPOHSA-N 322.246 4.004 0 50 DIAA C[C@@H](Nc1cccc(C[S@@](C)=O)c1)c1cc(F)ccc1F 170592780 GAICWSNNRCXICR-WSVYEEACSA-N 309.381 4.016 0 50 DIAA CC(C)c1noc(C2CCN(Cc3cccc4cc[nH]c34)CC2)n1 215398170 SERZSIUIFPJOGF-UHFFFAOYSA-N 324.428 4.054 0 50 DIAA CC[C@@H](Nc1nc(C)cc(C)n1)c1ccccc1OC(F)F 613445942 QYCGFLCOCIPRQP-CYBMUJFWSA-N 307.344 4.258 0 50 DIAA COc1ccc(Cl)cc1C(C)(C)NCc1cnc(C2CC2)o1 628319082 KBMBXWBLKQQTGX-UHFFFAOYSA-N 320.820 4.239 0 50 DIAA CO[C@@H]1CCCN(c2cc(C)nc3cc(C(F)(F)F)ccc23)C1 1704308070 FRWKMVAYLMWHQB-CYBMUJFWSA-N 324.346 4.177 0 50 DIAA Cc1c(C(=O)N2C[C@@H](C)c3ncccc32)oc2ccc(F)cc12 1875340972 AXXYMOWQKVDRHR-SNVBAGLBSA-N 310.328 4.039 0 50 DIAA Cc1cc(=Nc2ccc(-c3cccc(F)c3F)cn2)cc(C)[nH]1 2356149362 WOTSZWNLGJQRSA-UHFFFAOYSA-N 311.335 4.204 0 50 DIAA CCOc1ccc(-c2nn(C)c(C)c2Oc2ccccc2)c(O)c1 239716 ZOYSWLCZYIXILS-UHFFFAOYSA-N 324.380 4.292 0 50 DIAA Cc1ccc(NC(=O)COc2cccc(Cl)c2)cc1Cl 301756 RQHGICLITUWLCI-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA Cc1cccc(NC(=S)NC(=O)c2oc3ccccc3c2C)c1 450611 LSMRHVZBVCNTTD-UHFFFAOYSA-N 324.405 4.176 0 50 DIAA Cc1ccc(C)c(NC(=O)COc2ccc(Cl)c(C)c2)c1 455220 ZEFVPYOCDYAWMN-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA COc1ccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1 470291 XOTGLLSJMVIBDK-CYBMUJFWSA-N 301.411 4.123 0 50 DIAA CCn1c(SCc2cc(C)ccc2C)nnc1-c1ccccn1 530237 FPXHIMBZEZSTQY-UHFFFAOYSA-N 324.453 4.269 0 50 DIAA O=C(NC(=S)Nc1ccccc1F)c1cccc2ccccc12 1175862 XHPMTUKPBZZTEA-UHFFFAOYSA-N 324.380 4.106 0 50 DIAA CCOC(=O)N[C@H](c1ccccc1F)[C@@H]1CCCCCCC1=O 1394476 VWADWCHWRONRRC-RHSMWYFYSA-N 321.392 4.152 0 50 DIAA Clc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1 55543297 NRUGHPPPRHEEFU-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA COc1cccc([C@@H]2CCCCN2C(=O)c2cccs2)c1 77302485 LTNSALRQJAEDJU-HNNXBMFYSA-N 301.411 4.124 0 50 DIAA Cc1nc(CN2CCc3c([nH]c4ccccc34)[C@H]2C(C)C)co1 214976508 NRYKWNLXLJEHEN-LJQANCHMSA-N 309.413 4.220 0 50 DIAA Cc1ccccc1CN1CCC(c2ccccc2C(=O)O)CC1 328588002 LKWJAXRLWASOPU-UHFFFAOYSA-N 309.409 4.073 0 50 DIAA C[C@H](c1ccc(-c2cnc3ccccc3n2)cc1)N1CCCC1 534656769 SXLGMVZJSRQRTL-OAHLLOKOSA-N 303.409 4.454 0 50 DIAA C=CC(=O)N[C@@H](C)c1nc(-c2ccc(Cl)cc2)c(C)s1 1338395941 ZOPCFCPQBKRGEU-VIFPVBQESA-N 306.818 4.135 0 50 DIAA Cc1ccc(-c2cc(C)c(C)nc2O)c(-n2nc(C)cc2C)c1 1506427220 XJNPMBJGILZHBR-UHFFFAOYSA-N 307.397 4.182 0 50 DIAA CCCc1ccc(CNc2ccc(C(=O)OC)c(OC)c2)cc1 1875268854 PAJYNKIISDAZOG-UHFFFAOYSA-N 313.397 4.046 0 50 DIAA Clc1ccc([C@H]2CCN(c3ccnc4cnccc34)C2)cc1 2325703716 IDAIIGGAOUQHDM-AWEZNQCLSA-N 309.800 4.277 0 50 DIAA Fc1ccc2[nH]ccc2c1CN1CCC(c2ccncc2)CC1 2325788636 UBYNZFMLQCTFST-UHFFFAOYSA-N 309.388 4.082 0 50 DIAA COc1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1 53372 HFQJBFYKWRMPIO-UHFFFAOYSA-N 324.361 4.303 0 50 DIAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1 80842 FBQLHSPREUMECT-UHFFFAOYSA-N 313.360 4.482 0 50 DIAA O[C@H](CN1CCCCCC1)Cn1c2ccccc2c2ccccc21 134450 XZMXXDXFHOVSEF-QGZVFWFLSA-N 322.452 4.031 0 50 DIAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1cccc2ccccc12 176673 ZTTLBDUYTDNPLC-PDGQHHTCSA-N 317.319 4.323 0 50 DIAA CC(=O)c1cccc(NC(=O)c2cccc(Cl)c2Cl)c1 306809 VZRSXYLFKJUYRV-UHFFFAOYSA-N 308.164 4.448 0 50 DIAA C[C@@H]1CCc2nc(NC(=O)c3cccc(Cl)c3)sc2C1 619748 JWRVNMOFRQZZPN-SECBINFHSA-N 306.818 4.174 0 50 DIAA O=C(NCc1ccccc1)c1ccccc1Oc1ccccc1 1189206 HHDNKOZHUOHVTF-UHFFFAOYSA-N 303.361 4.409 0 50 DIAA Cc1ccc(SCCNC(=O)c2ccc3ccccc3n2)cc1 2995837 CPVJYJOXVKPZTP-UHFFFAOYSA-N 322.433 4.065 0 50 DIAA Cc1ccccc1-c1nc(-c2cccc(Br)c2)no1 4843279 RFKIETDEBCPKGR-UHFFFAOYSA-N 315.170 4.475 0 50 DIAA Nc1ccc(-c2sc(N)nc2-c2ccc(Cl)cc2)cc1 5331396 AGLYUGBZTAQPNA-UHFFFAOYSA-N 301.802 4.295 0 50 DIAA CC1=C(C)C[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2C1 12416716 IFNZFUWKUUPQTN-CALCHBBNSA-N 305.377 4.076 0 50 DIAA COc1ccccc1C[C@H](C)NCc1ccc(C(F)(F)F)cc1 19608860 MFUAJHUBRUTBJC-ZDUSSCGKSA-N 323.358 4.435 0 50 DIAA CCc1onc(C)c1[C@@H]1CCCN1C(=O)Nc1cccc(C)c1 33270633 WJJJYZUTYCEDMD-HNNXBMFYSA-N 313.401 4.223 0 50 DIAA Clc1cccc(Cl)c1CN1CCN(c2ccccc2)CC1 55292247 AENWUTNIRPJXSF-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA CC(=O)c1cccc(-c2nccc(-c3ccc(C)nc3C)n2)c1F 71615173 LZFRTIWPEGZBOC-UHFFFAOYSA-N 321.355 4.164 0 50 DIAA C[C@@H](Nc1ccc(N2CCCC2)nc1)c1cc(F)cc(F)c1 120822139 OLNHAMHIXYGKCP-GFCCVEGCSA-N 303.356 4.133 0 50 DIAA Cc1nc2c(s1)[C@H](N(C)CCO[C@@H]1CCCC[C@@H]1C)CCC2 170625051 LLVBLQHSAUHJHY-IAOVAPTHSA-N 322.518 4.356 0 50 DIAA Fc1c(Cl)cccc1OCc1csc([C@@H]2CCCO2)n1 185509959 WYPKDEWISOWXLO-LBPRGKRZSA-N 313.781 4.366 0 50 DIAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cc1ccc(C(F)(F)F)cc1 239672645 BUKISCCFJPQVGX-TYNCELHUSA-N 313.363 4.189 0 50 DIAA CCCN(Cc1ccsc1)C(=O)N[C@H](C)c1ncccc1C 534652292 YXECUNGYEHGAGM-CQSZACIVSA-N 317.458 4.134 0 50 DIAA CC(C)c1ccc2c(c1)CN(Cc1nc3ccccc3n1C)CC2 1473623737 GZHBMLAHCICWLF-UHFFFAOYSA-N 319.452 4.255 0 50 DIAA Fc1cccc2[nH]c(CN3CCC[C@@H]([C@@H]4CCCCO4)C3)cc12 1875267681 BKTMQXHIDRXDTK-KUHUBIRLSA-N 316.420 4.088 0 50 DIAA C[C@H](c1ccccc1)C1CCN(C(=O)N[C@@H]2CC23CCC3)CC1 1875332529 XCVDOQPTTXJFMF-CRAIPNDOSA-N 312.457 4.154 0 50 DIAA CCC(CC)c1cc(C(=O)NC2C3CCCC2CCC3)on1 1875357717 UAYKGVDCRPSSKM-UHFFFAOYSA-N 304.434 4.277 0 50 DIAA O=C(NCc1ccccc1F)c1ccccc1-c1ccccc1 59947 LKSHBYSUDWHGME-UHFFFAOYSA-N 305.352 4.423 0 50 DIAA C[C@H](c1ccco1)N(C(=O)c1ccccc1F)c1ccccn1 101552 RFOXTYJPHLUGKZ-CYBMUJFWSA-N 310.328 4.222 0 50 DIAA O=C(O)/C=C/c1ccc(OCc2c(F)cccc2Cl)cc1 168037 IQKGJSMNIONIGP-RMKNXTFCSA-N 306.720 4.156 0 50 DIAA Clc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2)cc1 205856 PYZUEWQLYBBSCE-HZPDHXFCSA-N 310.788 4.078 0 50 DIAA COc1ccc(C(=O)CCNc2ccc(C)c(C)c2)cc1OC 2544961 STZDFUSNRBKJKP-UHFFFAOYSA-N 313.397 4.006 0 50 DIAA CCSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 8089283 DYQQHKCYKMZCHY-UHFFFAOYSA-N 316.817 4.095 0 50 DIAA Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)cc1 12076103 SWEKLJNHKIOOAK-HXUWFJFHSA-N 322.452 4.329 0 50 DIAA Cc1ccc(OCCCN2C[C@H](C)O[C@H](C)C2)c(C(C)(C)C)c1 16247158 COAPJICCURBBLA-CALCHBBNSA-N 319.489 4.171 0 50 DIAA Cc1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)c(C(C)(C)C)c1 20166821 COAPJICCURBBLA-IRXDYDNUSA-N 319.489 4.171 0 50 DIAA O=C(C[C@@H](c1ccccc1)c1ccco1)N1C[C@H]2CC=CC[C@H]2C1 65384605 BJEPAWQDSMEGMK-OTWHNJEPSA-N 321.420 4.226 0 50 DIAA c1ccc([C@@H]2CCCCN2Cc2ccc(-c3cc[nH]n3)s2)nc1 72156867 NNXFPSQWMYNLOI-KRWDZBQOSA-N 324.453 4.260 0 50 DIAA CC1CCC(c2nc3sc4c(c3c(=O)[nH]2)CCCS4)CC1 225511975 VZXNAMOLMABGNV-UHFFFAOYSA-N 320.483 4.317 0 50 DIAA C[C@H](OC(=O)c1c(F)cc(O)cc1F)c1ccccc1Cl 746987254 TWYGOSCGHQEZPF-QMMMGPOBSA-N 312.699 4.242 0 50 DIAA Cc1ccc(N2CCC(N[C@H](C)c3cccs3)CC2)cc1 1506407470 WKHINGLYLBKLMQ-OAHLLOKOSA-N 300.471 4.376 0 50 DIAA Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(C)cc23)cc1 105164 OEZBFILUNCOOSV-UHFFFAOYSA-N 306.409 4.066 0 50 DIAA biogenic,in-vitro CC[C@@H](C(=O)Nc1c(C)cc(C)cc1C)N1CCCCCC1 186664 PIRAZAGTGLMJDK-KRWDZBQOSA-N 302.462 4.205 0 50 DIAA CN(C)c1ccc(Cc2c(NC=O)ccc3ccccc23)cc1 227767 BTLFIFCWMXKPFB-UHFFFAOYSA-N 304.393 4.065 0 50 DIAA CO[C@H]1CCCC[C@@H]1NCCc1ccc(Cl)cc1Cl 293456 IUSFWLVPOJVAGO-GJZGRUSLSA-N 302.245 4.083 0 50 DIAA Cc1cccc(-c2noc(COc3ccccc3Cl)n2)c1 614191 BUYXZNSQIVUOJM-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA Cc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1O 618107 REJBNJAMPDMDBE-UHFFFAOYSA-N 311.164 4.364 0 50 DIAA Cc1cccc(OCCn2c([C@H]3CCCO3)nc3ccccc32)c1 6753072 ZXAKLDKYCYYMFR-LJQANCHMSA-N 322.408 4.275 0 50 DIAA O=C(c1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O 15441564 JRGMSRAPYSMYNS-NWDGAFQWSA-N 301.169 4.067 0 50 DIAA Cc1cccc(N2CCN(Cc3cccc(Cl)c3)CC2)c1C 55543019 LNYDDVIJPZSGGW-UHFFFAOYSA-N 314.860 4.279 0 50 DIAA CCn1ccc2c(CN3CCC[C@@H](CCCOC)C3)cccc21 77490128 PSVKDNQTKYXDDZ-KRWDZBQOSA-N 314.473 4.300 0 50 DIAA O=c1[nH]cc(Br)c2sc(-c3ccccc3)cc12 146068831 JWHAVYSRYAOUCX-UHFFFAOYSA-N 306.184 4.019 0 50 DIAA CC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CC[C@@H]1c1ccccc1 263560711 BQFUKVXZSBWTMJ-XLIONFOSSA-N 323.436 4.401 0 50 DIAA COc1ccc(-c2cc(C(=O)O)cc(-c3ccc(F)cc3)n2)cc1 328579164 XJOBZZDXDLFUMV-UHFFFAOYSA-N 323.323 4.262 0 50 DIAA CCCOc1ccc(NC(=O)c2cc(C(C)C)no2)cc1Cl 504766789 WUOYBLBQQQQYHZ-UHFFFAOYSA-N 322.792 4.493 0 50 DIAA C[C@H]1C[C@H]1NC(=O)c1cc(-c2cccs2)nc2ccccc12 727735736 CIQFCDODTMSOQY-XHDPSFHLSA-N 308.406 4.102 0 50 DIAA O=C(O)CCCN(Cc1ccc(Cl)cc1)C[C@H]1C[C@@H]2C[C@@H]2C1 1615554978 ZPISJPKBAINONX-MUJYYYPQSA-N 321.848 4.053 0 50 DIAA Fc1ccccc1C1CCN(C[C@@H]2CCC3(CCC3)CO2)CC1 1615569510 MECFRAYCYQLYBR-KRWDZBQOSA-N 317.448 4.354 0 50 DIAA CC(C)(C)c1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1 340248 OUHDTDLAALXIAL-ATVHPVEESA-N 323.367 4.468 0 50 DIAA Cc1ccccc1C(=O)Nc1ccccc1C(=O)c1ccccc1 406462 FYQAQOCHLMIWIK-UHFFFAOYSA-N 315.372 4.478 0 50 DIAA Cc1ccccc1Cn1cnc2c(Cl)cc(Cl)cc2c1=O 407460 CFZMNYOZOYKTJE-UHFFFAOYSA-N 319.191 4.060 0 50 DIAA CC(=O)c1ccc(NC(=O)COc2ccc3ccccc3c2)cc1 493258 KZQBSKIMEYVZTC-UHFFFAOYSA-N 319.360 4.060 0 50 DIAA CC(C)c1ccc(Cn2cnc3ccc(Cl)cc3c2=O)cc1 2532635 ABKKXKJKWWNVKT-UHFFFAOYSA-N 312.800 4.222 0 50 DIAA Cc1ccc(N[C@H]2CCCN(C(=O)c3cccs3)C2)cc1C 12437762 OBAIJYPSOFGHNK-INIZCTEOSA-N 314.454 4.082 0 50 DIAA Fc1ccc(N[C@H]2CCCN(Cc3ccsc3)C2)cc1F 12469459 MLPSPYWTNYSGSS-AWEZNQCLSA-N 308.397 4.103 0 50 DIAA Oc1cc(Br)ccc1-c1ccnn1-c1ccccc1 44672061 QQHKMKFWTKZINC-UHFFFAOYSA-N 315.170 4.007 0 50 DIAA CCOc1ccccc1Oc1cc(C(=O)O)nc2ccccc12 64037978 IGQNPFHSPBVLAF-UHFFFAOYSA-N 309.321 4.124 0 50 DIAA Cc1cnc(C)c(Oc2ccc(CN3CCCC3)cc2Cl)n1 67490353 NVKISOYDQMNXOZ-UHFFFAOYSA-N 317.820 4.135 0 50 DIAA CC1(C)Cc2cc(CN3CCC[C@@H]3c3ccccn3)ccc2O1 72158541 PBROBYMVKLCIQJ-GOSISDBHSA-N 308.425 4.132 0 50 DIAA CC(C)(c1cc(NC(=O)Oc2ccccc2)no1)C(F)(F)F 115037304 KDJWLVDAZBRXOD-UHFFFAOYSA-N 314.263 4.125 0 50 DIAA in-vitro CCCOc1ccc(OCc2csc([C@H]3CCCO3)n2)cc1 124156601 KHPKNHXXSAFDHU-MRXNPFEDSA-N 319.426 4.362 0 50 DIAA O=C(NC1CC(F)(F)C1)c1cc2c(Cl)c(Cl)ccc2[nH]1 170613663 RDWAMFISVLBVGX-UHFFFAOYSA-N 319.138 4.002 0 50 DIAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1sc(C)nc1C 215155543 QIUWTLKAORQPDQ-HNNXBMFYSA-N 317.458 4.158 0 50 DIAA Cc1cnc(CN2CC[C@H](c3ccccc3Cl)C2)c(C)c1O 253537124 YQUFTUZPIHYCEP-AWEZNQCLSA-N 316.832 4.047 0 50 DIAA CC(C)c1occc1C(=O)N[C@@H]1CCOc2c(Cl)cccc21 332010920 YBHGJEYWBDKKMJ-CQSZACIVSA-N 319.788 4.310 0 50 DIAA C[C@H](O)c1cccc(-c2ccc(C(=O)N3CCCCCC3)cc2)c1 426368363 WWJXNEKWHVWKCA-INIZCTEOSA-N 323.436 4.423 0 50 DIAA CC(C)(C)[C@@H]1CCCN(C(=O)c2cc(C3CCCCC3)[nH]n2)C1 622574465 PFMQCOLKFVPPDK-OAHLLOKOSA-N 317.477 4.356 0 50 DIAA FC(F)(F)c1nnc(N[C@H]2CCc3ccc(Cl)cc32)s1 858835681 OAJYCNJZOZPDMW-VIFPVBQESA-N 319.739 4.310 0 50 DIAA Cc1cc(SCCc2ccccc2)nc(-c2ccccn2)n1 1875287834 BUHAEJRPZJMPKX-UHFFFAOYSA-N 307.422 4.182 0 50 DIAA C[C@H](NC1=NC[C@@H]2CC[C@@H](C)CN12)c1ccc(C(C)(C)C)cc1 2325863387 HVSWTHSOWRDFQL-VKJFTORMSA-N 313.489 4.105 0 50 DIAA COc1ccc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1 61933 BLCXKRDRGWGVGS-INIZCTEOSA-N 319.813 4.127 0 50 DIAA COc1cc(SC)ccc1C(=O)NC1CCCCCCC1 63385 KAYDFFVUXBITLC-UHFFFAOYSA-N 307.459 4.260 0 50 DIAA c1csc(CSc2nnc3sc4ccccc4n23)c1 117598 MCRJAEYERQMVPU-UHFFFAOYSA-N 303.437 4.298 0 50 DIAA O=c1c2ccccc2nc(-c2ccccc2F)n1-c1ccccc1 196343 HLZRGLLFHXXREZ-UHFFFAOYSA-N 316.335 4.192 0 50 DIAA CC(C)(C)c1ccc(OC(=O)c2ccc3nsnc3c2)cc1 204831 ZMHQYUSXUHEFCD-UHFFFAOYSA-N 312.394 4.208 0 50 DIAA COc1ccc([C@H]2S[C@H](C)C(=O)N2c2ccc(C)cc2)cc1 255908 IHMXFFJUMJWKHB-FZKQIMNGSA-N 313.422 4.171 0 50 DIAA CCc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1 476479 RJXKNLDYVMSYEF-GFCCVEGCSA-N 303.789 4.308 0 50 DIAA O=C(C[C@H](C(=O)O)c1cccc(Cl)c1)c1ccc(Cl)cc1 1397582 QRFWYVKMJFYDEZ-AWEZNQCLSA-N 323.175 4.435 0 50 DIAA Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1 1673041 JVULAOJMCZFRSC-UHFFFAOYSA-N 317.193 4.070 0 50 DIAA CCC[C@@H](C)NC(=O)[C@@H](C)Oc1cc(Cl)ccc1Cl 2773658 XXAXICZBUSAIEV-NXEZZACHSA-N 304.217 4.066 0 50 DIAA COc1ccc(CCC(=O)N2CCC[C@@H]2c2cccs2)cc1 15835808 LSPVZPCTOCXURP-MRXNPFEDSA-N 315.438 4.053 0 50 DIAA CCOc1cccc(CNC(=O)Nc2cccc(Cl)c2)c1 44845694 BKJAQWWUZOWFNN-UHFFFAOYSA-N 304.777 4.060 0 50 DIAA CC1=CC(C)(C)N(C(=O)c2ccccc2F)c2ccc(O)cc21 57531184 CJEGMXVAWOIBGG-UHFFFAOYSA-N 311.356 4.374 0 50 DIAA O=C1CCCC[C@@H]1CN(Cc1ccccc1)Cc1ccccc1 65740115 BPJYFURCEKLWFQ-HXUWFJFHSA-N 307.437 4.448 0 50 DIAA in-vitro Cc1cc(C(=O)N2CC[C@@H]2c2ccccc2)c2cccc(C)c2n1 82121251 XXXAVXORJAKVKO-LJQANCHMSA-N 316.404 4.439 0 50 DIAA Cc1cccc(N(C)C(=O)c2ccc(-c3ccc(F)cc3)o2)n1 118666640 XPLXRDAFUXRPIS-UHFFFAOYSA-N 310.328 4.066 0 50 DIAA NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 167311852 XALTUCOIORLBHQ-TXGHUNKASA-N 318.420 4.082 0 50 DIAA Cc1noc(C)c1CNCC1(c2ccc(F)cc2)CCCC1 237610954 ZOEUHLADTBRYOE-UHFFFAOYSA-N 302.393 4.032 0 50 DIAA CC1=NO[C@H](CN[C@H](C)[C@H](C)c2ccc(CC(C)C)cc2)C1 1474648786 OOBGKNGFSYPYHW-FCEWJHQRSA-N 302.462 4.132 0 50 DIAA Cc1ccc2c(c1)C(=O)C[C@H](c1ccc3c(c1)OCCCCO3)O2 138839 ZSQKNCKYNCQYFS-LJQANCHMSA-N 324.376 4.253 0 50 DIAA biogenic CC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 244073 SUTBGFCSOLJDPZ-UHFFFAOYSA-N 307.393 4.340 0 50 DIAA COc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1OC 306461 OIASDNHOAPSECT-UHFFFAOYSA-N 319.430 4.130 0 50 DIAA CC[C@]12CCC3=C(Cc4cc(OC)ccc43)C1=CC[C@@H]2OC(C)=O 1068128 SHZBITUMQGFCLM-SFTDATJTSA-N 324.420 4.457 0 50 DIAA O=S(=O)(Oc1ccc(-c2ccccc2)cc1)c1ccccc1 1867111 HHZMCOMNTKMOPN-UHFFFAOYSA-N 310.374 4.121 0 50 DIAA CCC(=O)Oc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1 4869078 IMTBHCOHVUCPCG-UHFFFAOYSA-N 308.337 4.027 0 50 DIAA c1ccc(-c2ccc(COCn3nnc4ccccc43)cc2)cc1 5948042 GKMNKVBETYLTAP-UHFFFAOYSA-N 315.376 4.273 0 50 DIAA COc1ccccc1CN[C@@H](C)Cc1cccc(C(F)(F)F)c1 23280414 JAWNGBTVCMDOHL-ZDUSSCGKSA-N 323.358 4.435 0 50 DIAA C[C@H](c1cccs1)n1ccnc1-c1cnc(-c2ccco2)nc1 71416365 UPTMANJNCBDJQA-GFCCVEGCSA-N 322.393 4.271 0 50 DIAA O=C(Nc1ccon1)N1CCCCC[C@@H]1c1ccc(Cl)cc1 183551143 ZELKOEIVIOJSDY-CQSZACIVSA-N 319.792 4.477 0 50 DIAA COc1ccnc(CN(C)Cc2ccc(Cl)cc2Cl)c1 244899541 ZLIIXHUJRUHGJM-UHFFFAOYSA-N 311.212 4.029 0 50 DIAA O=C(/C=C/c1cccc(F)c1)O[C@H]1CCC[C@H]1c1cccnc1 2325742997 LWBKQECSJITZOZ-VCVRMXLYSA-N 311.356 4.113 0 50 DIAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1 190917 YGEWLNIQULXVFR-UHFFFAOYSA-N 304.371 4.263 0 50 DIAA Cc1ccc(/C=C/C(=O)Nc2cccc(Br)c2)o1 443110 MSEWEANURNVZBX-BQYQJAHWSA-N 306.159 4.002 0 50 DIAA CCOc1ccc([C@@H](C)NC(=O)C[C@@H](C)c2ccccc2)cc1 2972758 QMVYVVJGQUJQQA-HZPDHXFCSA-N 311.425 4.456 0 50 DIAA CCC[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(OC)cc3)=NN12 4854120 XBCWJYKTCSNDMA-ICSRJNTNSA-N 322.408 4.365 0 50 DIAA Nc1c(C(=O)O)sc2nc(C3CC3)cc(-c3ccccc3)c12 22590930 QCGWPMHRJYRFPB-UHFFFAOYSA-N 310.378 4.121 0 50 DIAA CC/C=C\CCc1c(-c2ccccc2)ncn1Cc1nccn1C 65406205 NLZOVHNFISUKQC-PLNGDYQASA-N 320.440 4.231 0 50 DIAA Cc1cc2nnc(SCc3cncc(F)c3)n2c2ccccc12 170597166 VMZGTPCBPHVMNY-UHFFFAOYSA-N 324.384 4.017 0 50 DIAA O=C(Nc1ccc2ncsc2c1)N1CCC[C@H]1C1CCC1 171076704 ZAOXHULXIWRMLE-AWEZNQCLSA-N 301.415 4.093 0 50 DIAA Cc1cccc(O[C@H](C)C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1 241171063 KDXPRDVRXSGOII-RNKNFESXSA-N 315.457 4.093 0 50 DIAA CC(C)c1ncc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)s1 242389386 ZWRREJQCJQBONZ-ZIAGYGMSSA-N 306.475 4.451 0 50 DIAA Cc1cnc(CN(Cc2ccc3[nH]ccc3c2)C2CC2)c(C)c1O 253537037 VAIAODZPLGVXBD-UHFFFAOYSA-N 321.424 4.050 0 50 DIAA COC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H]3CCCC[C@H]3C2)cc1 322031109 HOVIHRWHVPUKBV-VNQPRFMTSA-N 315.413 4.018 0 50 DIAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc4ccccc4c3)C[C@@H]21 1704345502 YITRYDBHMQZRNO-QHAWAJNXSA-N 309.453 4.213 0 50 DIAA COCC1(Cn2ccnc2-c2cccc3cnccc23)CCCC1 1857684985 MJOVDEWZSFFBBA-UHFFFAOYSA-N 321.424 4.305 0 50 DIAA FC(F)(F)[C@@H]1CCCC[C@H]1COc1ccnc2ncccc12 2325840197 SWRCFVNTQUVUBO-WCQYABFASA-N 310.319 4.377 0 50 DIAA CO[C@@H](C1CC1)C(F)(F)CNCc1cccc(CC2CCC2)c1 2325842402 XFKMYHDDPOHVRZ-SFHVURJKSA-N 323.427 4.179 0 50 DIAA CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1O 44168 RNNAZOQXNOLIGU-UHFFFAOYSA-N 323.373 4.338 0 50 DIAA biogenic Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c(C(C)(C)C)c1 147051 FVSXANGKTSYJHR-UHFFFAOYSA-N 315.388 4.449 0 50 DIAA COc1ccc(C(=O)CCNc2ccc(F)c(Cl)c2)cc1 409551 UTLAFJYDVIXVFQ-UHFFFAOYSA-N 307.752 4.173 0 50 DIAA COc1cccc(C(=O)N[C@H](c2ccccc2)C2CCCC2)c1 620373 DRNGAFVGHKPDKJ-LJQANCHMSA-N 309.409 4.357 0 50 DIAA Cc1cccc(NC(=S)Nc2ccc3c(C)cc(=O)oc3c2)c1 2782381 ILKXMYQMUAUUFQ-UHFFFAOYSA-N 324.405 4.219 0 50 DIAA CC(=O)c1ccc(NC(=O)CSc2cccc(Cl)c2)cc1 5013865 XDGZEKVOEWMJTA-UHFFFAOYSA-N 319.813 4.273 0 50 DIAA Cc1cnc(NC(=O)C(C)(C)Oc2ccc(Cl)c(C)c2)s1 13744764 WUCJKTPDJKKLNM-UHFFFAOYSA-N 324.833 4.209 0 50 DIAA Fc1ccccc1COc1ccc(CNc2ccccn2)cc1 19772656 CZYVXYUWRFDCLS-UHFFFAOYSA-N 308.356 4.412 0 50 DIAA COc1ccc(CCC(=O)N2CCC[C@@H]2c2cccc(C)c2)cc1 36620311 RWDOCRHFBWWGAY-HXUWFJFHSA-N 323.436 4.300 0 50 DIAA Fc1c(F)c(F)c(C(c2ccc[nH]2)c2ccc[nH]2)c(F)c1F 38329528 XCGQROJURKZJOU-UHFFFAOYSA-N 312.241 4.219 0 50 DIAA Cc1ncsc1CN(Cc1ccccc1)Cc1ccncc1 65525584 VROSVWDBZICSRB-UHFFFAOYSA-N 309.438 4.049 0 50 DIAA CC(=O)Nc1ccc(CN2CCC[C@H](c3ccccc3)C2)cc1 97660407 SGHKDPWAQBHIGK-IBGZPJMESA-N 308.425 4.025 0 50 DIAA C[C@H](N[C@H]1CCO[C@H]1c1ccc(Cl)cc1)c1cccc(O)c1 249581028 NJCBQNXXHWYMBU-IGNZVWTISA-N 317.816 4.226 0 50 DIAA Cc1cc(Oc2ccccc2)nc(N[C@@H](C)c2ccccn2)n1 1875354790 PDYHXHASAIYYGS-AWEZNQCLSA-N 306.369 4.145 0 50 DIAA CC(=O)Nc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 30056 FFRXPWTVZBETIG-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA Fc1ccc(-n2c(S)nnc2-c2cccc(Cl)c2)cc1 39210 LUYNRRWMVKSISV-UHFFFAOYSA-N 305.765 4.016 0 50 DIAA CCOC(=O)[C@H]1CCCCN1Cc1ccc(-c2ccccc2)cc1 240035 HFIVLNZCVWBGNM-HXUWFJFHSA-N 323.436 4.271 0 50 DIAA CCN(CC)C(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 317759 BBWBVTHRYHMBEP-XDJHFCHBSA-N 309.409 4.104 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)COc1ccc(Cl)cc1 401487 MPAXTLBBQRGUNC-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA COc1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1 1753326 PQBPCGAHPKGZAK-UHFFFAOYSA-N 310.275 4.358 0 50 DIAA Cc1cccc(NC(=O)CCCCC(=O)Nc2cccc(C)c2)c1 2096464 LGMPARIILLILSF-UHFFFAOYSA-N 324.424 4.441 0 50 DIAA FC(F)c1cc(-c2ccc(Br)cc2)nc2ccnn12 2766598 LADLVBVWKFJZIM-UHFFFAOYSA-N 324.128 4.096 0 50 DIAA Cc1ccc(NC(=O)c2cccc(Br)c2)c(C)c1 3482489 OOWZSBBXDDOZDR-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA CCOc1nc(-c2ccccc2)nc(C)c1Cc1ccccc1 4825542 LAVNKYWLTHXXPG-UHFFFAOYSA-N 304.393 4.442 0 50 DIAA CC(=O)c1cccc(OCCCCN2C[C@@H](C)C[C@@H](C)C2)c1 4842761 HXBFXVRDQYUEQL-IYBDPMFKSA-N 303.446 4.026 0 50 DIAA CCCCCCOc1c(Br)cc(C=O)cc1OC 5175420 CUJRPSORSFJHKO-UHFFFAOYSA-N 315.207 4.229 0 50 DIAA CC[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccc(C)cc2)C1 6119477 HLABAHFROUWLSN-GFCCVEGCSA-N 314.454 4.406 0 50 DIAA Cc1ccc(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1C 6703610 XBHGBEBEAWGUHT-UHFFFAOYSA-N 324.424 4.084 0 50 DIAA CC[C@H]1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1 12373359 NYQJCKNMOVSPQY-AWEZNQCLSA-N 305.809 4.155 0 50 DIAA Clc1ccc(SCc2nc(-c3ccccn3)no2)cc1 16578414 GMIOJYRCIFWGOI-UHFFFAOYSA-N 303.774 4.077 0 50 DIAA CN(C)C(=O)c1ccccc1-c1ccc2cc(Cl)ccc2n1 32553403 AFWGTIZGXQCTCE-UHFFFAOYSA-N 310.784 4.257 0 50 DIAA CC[C@H](C)CN1CCOc2ccc([C@H](O)CC(C)C)cc2C1 39399681 GFIHLSCKPHFVKK-MAUKXSAKSA-N 305.462 4.007 0 50 DIAA CCOc1ccccc1CN(CC)C(=O)CCc1ccsc1 55244284 HWUGIVSVLZRNAW-UHFFFAOYSA-N 317.454 4.128 0 50 DIAA CC(C)n1cc(CN2CCCC[C@@H]2c2nc3ccccc3[nH]2)cn1 97179326 BDDKKOCDQPIREV-GOSISDBHSA-N 323.444 4.068 0 50 DIAA CC1(C)CCC[C@@H]1N[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 253369785 ICKZXLKBWNWZMI-HAGHYFMRSA-N 312.501 4.350 0 50 DIAA Cc1nc2cc(NC(=O)N3C[C@H]4CC=CC[C@H]4C3)ccc2s1 299765772 AKEFYDBILGSWGI-BETUJISGSA-N 313.426 4.035 0 50 DIAA c1ccc([C@H]2OCC[C@@H]2CNCc2cnc3ccsc3c2)cc1 328630886 QJQAJWNVAQBUON-VQIMIIECSA-N 324.449 4.164 0 50 DIAA Cc1ccc(SCc2ccc(-c3n[nH]c(=N)s3)cc2)cc1 1857800044 XRNISBIXTUUECQ-UHFFFAOYSA-N 313.451 4.218 0 50 DIAA O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl 290533 UJQBMEBLRMIYRZ-UHFFFAOYSA-N 320.776 4.019 0 50 DIAA CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(Cl)c1C 437965 JYGSDCCCPLHSHB-INIZCTEOSA-N 303.789 4.445 0 50 DIAA CC(C)OCCCNc1ncnc2sc3c(c12)CC[C@H](C)C3 1912024 ROIJKUYIWOSOOJ-LBPRGKRZSA-N 319.474 4.043 0 50 DIAA Cc1ccn2c(C(=O)CSc3ccc(F)cc3)c(C)nc2c1 4003154 DOGFNWZYHVVGNF-UHFFFAOYSA-N 314.385 4.065 0 50 DIAA O=C(O)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 4123691 JUDBPWPPVSRQPK-UHFFFAOYSA-N 324.405 4.311 0 50 DIAA CCOCCC(=O)Nc1ccccc1Sc1ccccc1 4824049 FNDPAONDLJOAQQ-UHFFFAOYSA-N 301.411 4.203 0 50 DIAA Cc1ccc(-c2nc(Cn3c(=O)oc4ccccc43)cs2)cc1 6670369 MHIQNHZNJHKDKJ-UHFFFAOYSA-N 322.389 4.075 0 50 DIAA Cc1cc(C)c2nc(C)cc(NC(=O)COc3ccccc3)c2c1 12421882 DUKGOTIPNHWFSX-UHFFFAOYSA-N 320.392 4.178 0 50 DIAA CCc1nn2c(-c3cccnc3)ccnc2c1-c1ccccc1 72140691 GFVBKVOMOIIWLV-UHFFFAOYSA-N 300.365 4.021 0 50 DIAA Cc1cc2cc(C(=O)N3CCC[C@H]3c3nccs3)ccc2o1 92097678 IRBUYBHGIBZFLL-AWEZNQCLSA-N 312.394 4.175 0 50 DIAA CN(C)C[C@@H]1CCC[C@@H](c2ccccc2)[C@@]1(O)c1ccccc1 102194269 DCTQANNLOUFMPQ-PCCBWWKXSA-N 309.453 4.020 0 50 DIAA Cc1nc(Cc2nc(-c3ccncc3Cl)cs2)cs1 225455516 ZDCSOOSQVFGOLW-UHFFFAOYSA-N 307.831 4.214 0 50 DIAA Cc1cccnc1[C@@H]1CCC[C@H](Nc2cccc(NC(N)=O)c2)C1 241470652 NWVUPZVDCKOWAG-CABCVRRESA-N 324.428 4.019 0 50 DIAA C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 248380422 QAAQQTDJEXMIMF-ZOVJPLRPSA-N 318.501 4.307 0 50 DIAA CC(C)(C)c1ncc(CNCc2cccc(C(F)(F)F)c2)cn1 253393909 GSFJBRKVSCKSNJ-UHFFFAOYSA-N 323.362 4.083 0 50 DIAA Fc1ccc(Br)c(C(F)(F)F)c1Br 263625387 ZLJIGDSGMQMPEF-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA Cc1cccc(-c2nnc([C@@H](C)N(C)Cc3ccoc3C)o2)c1 363210186 CXZJTWIJNLCWOX-CYBMUJFWSA-N 311.385 4.139 0 50 DIAA Cc1ccsc1[C@@H](CO)NCc1c(Cl)oc2ccccc12 677750200 UNNGVMQZFSSQHG-CYBMUJFWSA-N 321.829 4.279 0 50 DIAA CC[C@H](NC[C@@H](O)c1cccc(Cl)c1)c1ccccc1OC 743259635 IBXDMEQFIWAOAZ-DLBZAZTESA-N 319.832 4.123 0 50 DIAA Cc1cc(C)nc(CN(C)Cc2cnc(C3CCCCC3)nc2)c1 823702937 GXUNFWUQZMEJRW-UHFFFAOYSA-N 324.472 4.168 0 50 DIAA Cc1cc2cc(NC(=O)CCc3scnc3C)ccc2o1 828061982 MQAUHNUYQCDAJR-UHFFFAOYSA-N 300.383 4.077 0 50 DIAA Cc1cccc2c1[C@@H](C)C[C@H]2CC(=O)O[C@H]1C[C@H](n2ccnc2)C1 2325798835 CJXJKCSOAGKPJC-QAETUUGQSA-N 324.424 4.119 0 50 DIAA CCOc1ccc(NC(=O)c2ccc(SC)cc2OC)cc1 262036 XQDQPGNTMSDLNM-UHFFFAOYSA-N 317.410 4.068 0 50 DIAA CCCCOC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1 1808003 WLDWJAQKPBWKNZ-UHFFFAOYSA-N 315.344 4.035 0 50 DIAA O=C(NCCc1ccccc1)Nc1cccc(C(F)(F)F)c1 2167816 DHLFAEAZAXCMFI-UHFFFAOYSA-N 308.303 4.070 0 50 DIAA O=C(OCCCC(F)(F)C(F)(F)F)c1ccccc1Cl 2275285 XYFSPFJGPSKPNI-UHFFFAOYSA-N 316.653 4.475 0 50 DIAA COc1ccccc1-c1cc(C(F)F)n2nc(C)c(Cl)c2n1 2786566 WLPPZRODONCKPX-UHFFFAOYSA-N 323.730 4.304 0 50 DIAA COc1cccc(/C=C/C(=O)Nc2cccc(C)c2)c1Cl 4542737 OGHILSVEFOOYKX-MDZDMXLPSA-N 301.773 4.309 0 50 DIAA COc1cccc([C@@H](C)NC(=O)Nc2ccccc2Cl)c1 6725370 IKLDHFZXVBHROA-LLVKDONJSA-N 304.777 4.231 0 50 DIAA CSc1ccccc1C(=O)[C@H]1CCCN(CC(C)(C)C)C1 12475332 BDLOLCFBINXMFP-AWEZNQCLSA-N 305.487 4.349 0 50 DIAA Cc1oc(-c2ccsc2)nc1CN1CCn2cccc2[C@@H]1C 14978782 MKCFKWRDEJLZDQ-LBPRGKRZSA-N 313.426 4.090 0 50 DIAA CCc1nc2ccccc2n1[C@@H](CC)c1nc(C(C)(C)C)no1 20166312 SLGYNCSAJMUOJD-ZDUSSCGKSA-N 312.417 4.279 0 50 DIAA COc1ccccc1[C@](C)(O)[C@H](c1ccccc1)c1ccccn1 71767115 MDTYMWYKVDDFPJ-RTWAWAEBSA-N 319.404 4.130 0 50 DIAA Cc1cccc(-c2cccc(NC(=O)N3CCC[C@H]3CCO)c2)c1 96167066 AYAVNDMTQUXNOA-IBGZPJMESA-N 324.424 4.041 0 50 DIAA Cc1ccc2cc(CO)c(-c3cccc4cnccc34)nc2c1 97756403 KJLRHDBDVBDTCE-UHFFFAOYSA-N 300.361 4.251 0 50 DIAA c1ccc(COC[C@H]2C[C@@]3(CCCO3)C[C@@]3(CCCO3)C2)cc1 101143212 WVICWJJMEFHKBE-OWZKRDHZSA-N 316.441 4.102 0 50 DIAA Clc1cccc(-c2cnc(CN3CCC4(CCC4)C3)o2)c1 123113594 PVCYOOILJZQUIL-UHFFFAOYSA-N 302.805 4.371 0 50 DIAA C[C@H](C1CCCCC1)N(C)Cc1ccc(C(=O)O)c(Cl)c1 902545620 JECJMTUPKTYZOW-GFCCVEGCSA-N 309.837 4.439 0 50 DIAA CN(CC[C@@H]1CCc2ccccc21)CC1(O)CCCCCC1 1193616904 QJHXZHBSWZNXDZ-SFHVURJKSA-N 301.474 4.124 0 50 DIAA c1ccc(-c2nc(NC3CCCCC3)c3ccsc3n2)nc1 1639171744 ZQZWITBOIZAWIF-UHFFFAOYSA-N 310.426 4.498 0 50 DIAA CC[C@H](C)CN(C)C(=O)c1cc(-c2ccccc2Cl)no1 1875332416 QZGUEXLRSUAJRO-NSHDSACASA-N 306.793 4.113 0 50 DIAA C[C@H](NCc1csc(C2CC2)n1)c1cccc2cnccc12 2325773048 LUITUGBZYXQKEF-LBPRGKRZSA-N 309.438 4.420 0 50 DIAA CC1(C)C[C@@H](C(=O)OCC2CC3(CC3)C2)c2ccccc2O1 2325841038 AQIWBLMDTLDPDN-OAHLLOKOSA-N 300.398 4.065 0 50 DIAA CCN1CCn2c3c(c4cc(Br)ccc42)CCC[C@@H]31 74813 VRTKXFMWBVSAET-HNNXBMFYSA-N 319.246 4.117 0 50 DIAA CCOc1ccc2c(c1)nc1n2C(=O)C[C@H](c2ccccc2)S1 103004 PGFYTJLJFLMTBB-MRXNPFEDSA-N 324.405 4.312 0 50 DIAA O=C(/C=C/c1ccccc1)Nc1ccccc1Br 239033 FZGNQEIHILPJBW-ZHACJKMWSA-N 302.171 4.101 0 50 DIAA in-vitro O=C(Nc1cccc(Br)c1)[C@@H]1C[C@@H]1c1ccccc1 409454 WMBYMNJEMSNTLP-HUUCEWRRSA-N 316.198 4.191 0 50 DIAA O[C@@H](Cc1nc2ccccc2o1)c1cccc(C(F)(F)F)c1 1494991 NHOGTCDKLUELSC-ZDUSSCGKSA-N 307.271 4.123 0 50 DIAA in-vitro CCCCNCCOCCOc1ccc(C(C)(C)C)cc1C 3000366 FOXDXIYUDRXPIX-UHFFFAOYSA-N 307.478 4.078 0 50 DIAA S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1 4262900 JELYZKZJXWUPJY-UHFFFAOYSA-N 311.454 4.398 0 50 DIAA Cc1ccc(-c2nc3n(n2)C(=O)C[C@@H](c2ccccc2)S3)cc1 4263270 QIKXHHWPUCNEGT-HNNXBMFYSA-N 321.405 4.131 0 50 DIAA COc1ccc(Br)cc1C(=O)Nc1ccc(C)cc1 5094428 FLVZGHQJQDQDTJ-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA CCc1ccc([C@@H]2CC(=O)Nc3c2cnn3C2CCCC2)cc1 72117432 FMDSEVFAKZKZRH-INIZCTEOSA-N 309.413 4.035 0 50 DIAA CC(C)(C)OC(=O)Nc1ccc(Br)c2ncccc12 85477049 BEJYTIZMSSGRBZ-UHFFFAOYSA-N 323.190 4.344 0 50 DIAA in-vitro CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1 85945445 INFLVPGJBQKTPD-UHFFFAOYSA-N 324.453 4.380 0 50 DIAA Cc1c(Br)cccc1N(C)C(=O)OC(C)(C)C 221286683 OGZGAMPNJQYFRH-UHFFFAOYSA-N 300.196 4.129 0 50 DIAA in-vitro CCN(Cc1coc(C(C)C)n1)[C@@H](C)c1cccc(OC)c1 240465927 GBMFJKVQEHXTPV-AWEZNQCLSA-N 302.418 4.390 0 50 DIAA CCCn1nc(C)c(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)c1C 252549309 RDOANPOTAAKDIS-DLBZAZTESA-N 317.477 4.095 0 50 DIAA FC(F)(F)c1ccc2c(c1)nc(C1CCC1)n2C1CCNCC1 299754916 CDWHNDWGOYXXRP-UHFFFAOYSA-N 323.362 4.247 0 50 DIAA Cc1nc2c(s1)CCC[C@@H]2CN(C)C(=O)c1sccc1C 328636468 VMLMRYOQIFFXAV-GFCCVEGCSA-N 320.483 4.014 0 50 DIAA Cc1cc(O)c(Cl)cc1-c1ccccc1C(=O)NC(C)C 1772703139 CJODDYOVVJRERV-UHFFFAOYSA-N 303.789 4.159 0 50 DIAA Cc1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)c(C)c1 307938 WGECAKJNTJLNRI-UHFFFAOYSA-N 307.752 4.113 0 50 DIAA CC[C@H](NC(=O)c1ccc(Br)o1)c1ccc(C)cc1 2761570 MRVFIXRUACBUQX-LBPRGKRZSA-N 322.202 4.232 0 50 DIAA COc1ccc(OCCOc2c(Cl)cccc2Cl)cc1 2985532 RTKOZIZQTHVNOD-UHFFFAOYSA-N 313.180 4.460 0 50 DIAA O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCc2ccccc21 3907620 RPHVGCKWZZRFFE-UHFFFAOYSA-N 322.339 4.074 0 50 DIAA O=C(c1cccs1)N(Cc1cccc(F)c1)c1ccccn1 28292116 ABJNCEWQGXWJGB-UHFFFAOYSA-N 312.369 4.129 0 50 DIAA Cc1cc(C)cc(COc2ccc(C=O)cc2Br)c1 29753852 LHVKCVQGCPZCMR-UHFFFAOYSA-N 319.198 4.457 0 50 DIAA in-vitro CN(Cc1cccc2ncccc12)C(=O)c1ccc(Cl)s1 77555669 FCDLESLEJJBLRE-UHFFFAOYSA-N 316.813 4.222 0 50 DIAA CCO[C@@H]1C[C@H](N(C)C(=O)CC2=CCCCC2)C12CCCC2 170636785 LKIJCCAINFLVIQ-DLBZAZTESA-N 305.462 4.073 0 50 DIAA c1ccc2c([C@H]3C[C@H]3c3nc(Cc4ccon4)no3)cccc2c1 225595068 MQXGDIOHEXSKFV-IAGOWNOFSA-N 317.348 4.073 0 50 DIAA CC[C@H](C)N(CC(=O)O)Cc1ccc(-c2ccc(F)cc2C)o1 414671932 BRKVMPVLKPZHIE-ZDUSSCGKSA-N 319.376 4.079 0 50 DIAA CC1(C)CC[C@@H](NC(=O)C(C)(C)c2cccc(Cl)c2F)C1 622477692 HPKGUGIBOSUYPT-LLVKDONJSA-N 311.828 4.452 0 50 DIAA CCO[C@H](c1noc(-c2nsc3ccccc23)n1)C(C)C 904130405 LYYZQVDVGFIMOP-ZDUSSCGKSA-N 303.387 4.080 0 50 DIAA Cn1cc(-c2ccc(-c3nc4ccc(Cl)cc4n3C)cc2)cn1 1321107251 WHNZFXHDUWPWKW-UHFFFAOYSA-N 322.799 4.294 0 50 DIAA CCCN1CCC[C@@H](n2ccnc2-c2ccc(Cl)s2)C1 1857673724 SQNCXVGWTCFTAI-GFCCVEGCSA-N 309.866 4.312 0 50 DIAA CCOC(=O)c1c(SC)nc2ccc(Cl)cc2c1Cl 161520 NRGNGBKXHHRCBD-UHFFFAOYSA-N 316.209 4.440 0 50 DIAA Cc1ccc(F)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 617145 OKEPWJZMUDAYJU-UHFFFAOYSA-N 310.328 4.350 0 50 DIAA COc1ccc(C(C)(C)C)cc1NC(=O)Cc1cccs1 1055925 SBKUJXZEZQDANL-UHFFFAOYSA-N 303.427 4.235 0 50 DIAA CC[C@@H](C)c1ccccc1OCCOCCN1CCC(C)CC1 3003360 YGNWDCHVMDFMMK-GOSISDBHSA-N 319.489 4.327 0 50 DIAA CC(C)(C)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 12138607 BPOYMNASTZUURK-UHFFFAOYSA-N 311.385 4.315 0 50 DIAA CC(C)(C)C(=O)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 12440136 BUAIGLQWWRFEIZ-AWEZNQCLSA-N 309.400 4.182 0 50 DIAA COc1ccc(CCNCc2ccccc2C(F)(F)F)cc1 19720624 RVEMFYWIBTYDRD-UHFFFAOYSA-N 309.331 4.046 0 50 DIAA CC1CCN(CCOCCOc2ccccc2C(C)(C)C)CC1 22171401 BHEVQLYKMAUJEE-UHFFFAOYSA-N 319.489 4.111 0 50 DIAA CC1(C)CCCC2=C1C[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1C2 100469327 HUIBWWOGCNJTFS-HZPDHXFCSA-N 309.409 4.093 0 50 DIAA biogenic Clc1ccc(OCc2nc([C@H]3CCCOC3)cs2)cc1 183879551 UMNWBFFDZRYYQU-NSHDSACASA-N 309.818 4.270 0 50 DIAA C[C@@H](C(=O)Nc1cccc2cnccc12)c1c(F)cccc1F 225526827 ZXUZRLOCOIQALG-LLVKDONJSA-N 312.319 4.255 0 50 DIAA Fc1c(F)c(F)c2c(c1F)[C@H]1[C@@H]3[C@@H]4[C@H]2[C@]25CC=CC[C@]12[C@@H]3[C@H]45 254749543 RMIRWSAILJSANE-TXBYZLGRSA-N 304.286 4.266 0 50 DIAA Cc1oc(CN[C@@H](C)c2oc3ccccc3c2C)cc1C(=O)O 859799626 RDRBOZNHCHBHEW-NSHDSACASA-N 313.353 4.192 0 50 DIAA CC(=O)Oc1ccc2oc(C)c(C(=O)Nc3ccc(C)cc3)c2c1 1775965031 QRTVHCPNPWRXHV-UHFFFAOYSA-N 323.348 4.227 0 50 DIAA c1ccc(CCN(C[C@@H]2[C@H]3CCCCC[C@H]32)[C@@H]2CCOC2)cc1 2325786558 XPUXSJFVJBNCTJ-CGXNFDGLSA-N 313.485 4.146 0 50 DIAA COc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1 57946 HKOKDCKQIDYUFY-UHFFFAOYSA-N 309.346 4.078 0 50 DIAA biogenic Cc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)c(C)c1 238282 FDUKBXPYEVPRMX-UHFFFAOYSA-N 314.860 4.279 0 50 DIAA CC(C)N(C(=O)c1ccc(C(=O)Nc2ccccc2)cc1)C(C)C 295707 AAMSWYYNVULNKN-UHFFFAOYSA-N 324.424 4.198 0 50 DIAA Fc1ccc(CNC(=S)Nc2cccc3ccccc23)cc1 314871 PVKSHQPXURSKSM-UHFFFAOYSA-N 310.397 4.466 0 50 DIAA O=C(Nc1ccccn1)[C@H]1CC1(c1ccccc1)c1ccccc1 451495 VSXROCFOJMOMHU-GOSISDBHSA-N 314.388 4.026 0 50 DIAA O=C(Nc1ccc(Cl)cc1F)c1ccc(Br)o1 476213 XSUNJDGMRPYTIY-UHFFFAOYSA-N 318.529 4.087 0 50 DIAA Cc1noc(C)c1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 1056342 WPOJTXLSSOEZIR-UHFFFAOYSA-N 318.682 4.216 0 50 DIAA CCCCOC(=O)CP(=O)(OCCCC)OCCCC 4949921 BKJJHKROOQVIHY-UHFFFAOYSA-N 308.355 4.156 0 50 DIAA O=CN(c1ccccc1)[C@@H](C(=O)c1ccccc1)c1ccccc1 5488989 XNHOZOULGBMZID-HXUWFJFHSA-N 315.372 4.274 0 50 DIAA COc1cc(COC(=O)CCCC/C=C/C(C)C)ccc1O 13481842 ZICNYIDDNJYKCP-SOFGYWHQSA-N 306.402 4.217 0 50 DIAA endogenous,in-man CC(=O)c1cccc(NC(=S)NCc2cccc(Cl)c2)c1 13747900 BEZHIERWEJPOLO-UHFFFAOYSA-N 318.829 4.029 0 50 DIAA COc1ccc(CCNCc2ccc(C(F)(F)F)cc2)cc1 19720734 FAJJCURXAPQJPJ-UHFFFAOYSA-N 309.331 4.046 0 50 DIAA CC(C)c1ccc(CCC(=O)N[C@H](C)CCc2ccco2)cc1 20607719 GPQKNXANGZNYFG-MRXNPFEDSA-N 313.441 4.473 0 50 DIAA Cc1ccc(Cn2c(-c3ccc(Cl)cc3)nc(C)cc2=O)cc1 169752795 GVOOIKLHXWCPKP-UHFFFAOYSA-N 324.811 4.229 0 50 DIAA C[C@H](C(=O)Nc1ccccc1Nc1ccccc1)C1CCOCC1 180806862 XHUFEOLFILWVQF-HNNXBMFYSA-N 324.424 4.431 0 50 DIAA O=c1[nH]c2c(s1)[C@H](c1cccs1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 238899380 GCAODHPIRMXSSB-VWNXEWBOSA-N 321.492 4.150 0 50 DIAA Cc1ccc2nc([C@H]3CCCN3c3ncc(Cl)s3)[nH]c2c1 680897024 RMGZNXOSBJNZEW-GFCCVEGCSA-N 318.833 4.323 0 50 DIAA FC(F)c1ccc(-c2nc([C@@H]3CCOC4(CCC4)C3)no2)cc1 897102986 DKOSYBOHXCOWFB-CYBMUJFWSA-N 320.339 4.491 0 50 DIAA CCO[C@H](C)c1ccc(-c2ccc(Cn3ccnc3)cn2)cc1 1506401983 HSPBJUQDBAAZLE-OAHLLOKOSA-N 307.397 4.091 0 50 DIAA CCCC[C@@H]1CN(c2ncc(Cl)cc2F)C[C@H](C2CC2)O1 1857735539 RDQFEIRAFSOYAV-UKRRQHHQSA-N 312.816 4.048 0 50 DIAA c1ccc([C@H]2c3ccccc3CCN2C[C@@H]2C[C@@]23CCOC3)cc1 1875344096 DKDDAOHDTLAOGI-ILWGZMRPSA-N 319.448 4.061 0 50 DIAA Fc1cnccc1-c1csc(=Nc2cnc3ccccc3c2)[nH]1 2325776537 WFBACDPUETURPG-UHFFFAOYSA-N 322.368 4.058 0 50 DIAA CC(C)Oc1cc(C(=O)O)ccc1-c1ccc(N(C)C)cc1F 2325874551 QXVJRFZYGLVUCK-UHFFFAOYSA-N 317.360 4.044 0 50 DIAA Cc1cccc(C)c1NC(=O)[C@H]1CCCN(Cc2ccccc2)C1 309162 UUDLUCKIEGFRRV-IBGZPJMESA-N 322.452 4.154 0 50 DIAA Cc1cc(C)cc(C(=O)Nc2cccc(Br)c2)c1 505912 FBSIJWYGTMQWQZ-UHFFFAOYSA-N 304.187 4.318 0 50 DIAA Cc1cc(Cl)ccc1OCCCC(=O)N1CCC(C)CC1 2795802 ZQRBKFRDWJUXAI-UHFFFAOYSA-N 309.837 4.066 0 50 DIAA CCOc1ccc(NC(=O)Nc2cnc3ccccc3c2)cc1 9874535 IUHSIPSXFGQOME-UHFFFAOYSA-N 307.353 4.278 0 50 DIAA CC[C@@H](NC(=O)c1c(C)noc1C)c1ccc(C(C)C)cc1 13746768 AQHZWTSDJMQLLJ-MRXNPFEDSA-N 300.402 4.296 0 50 DIAA c1ccc(-c2cccc(-c3cccnc3-c3ccccn3)n2)nc1 15780552 CVVXENLBLFKYAW-UHFFFAOYSA-N 310.360 4.268 0 50 DIAA Cc1ccc([C@@H]2CCCN2C(=O)NCc2ccc(F)cc2)cc1 31038377 YPLRUVAFOVPSSO-SFHVURJKSA-N 312.388 4.181 0 50 DIAA CC(C)C[C@@H]1CCCCCN1C(=O)c1cnn(C(C)(C)C)c1 154985891 SJYOXSNWHANXAV-INIZCTEOSA-N 305.466 4.069 0 50 DIAA Cc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2O)s1 240551540 GUNJIILLGBLXAP-UHFFFAOYSA-N 302.182 4.321 0 50 DIAA COc1ccc(C(=O)Cc2ccc3ccccc3c2)c(OC)c1 321480216 BETDVAHGSCREPI-UHFFFAOYSA-N 306.361 4.282 0 50 DIAA Cc1cnc([C@H](C)NC(=O)C2(c3cccs3)CCCCC2)o1 679352132 OFJGXOJGGOKYJI-ZDUSSCGKSA-N 318.442 4.124 0 50 DIAA CC[C@H](NC[C@@H](O)c1ccc(F)cc1)c1cccc(Cl)c1 746045484 LAHCBWQLYOPQOC-DLBZAZTESA-N 307.796 4.253 0 50 DIAA CCSc1ccccc1NC(=O)CCc1scnc1C 952980279 PDSTXZDWKCKSES-UHFFFAOYSA-N 306.456 4.135 0 50 DIAA Cc1ccc2c(Cl)c(C(=O)NCc3ccco3)sc2c1 185992 ABUNHWUDUNQLEV-UHFFFAOYSA-N 305.786 4.386 0 50 DIAA CCc1cc(=O)oc2c(C)c(OCc3ccc(F)cc3)ccc12 454799 BKKQUMYCAZTKFO-UHFFFAOYSA-N 312.340 4.382 0 50 DIAA CC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1 459582 WXQPEDYUUVBQIT-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA COc1c(C(=O)N[C@H](C)c2ccccc2)ccc2ccccc12 471199 VPWPKXJSNCGPQG-CQSZACIVSA-N 305.377 4.339 0 50 DIAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1 562904 LNXXTQQUUBWHAR-NSHDSACASA-N 307.365 4.393 0 50 DIAA Cc1ccccc1C(=O)Nc1ncc(Cc2ccccc2)s1 1063524 WPZMWDYJTNNXAU-UHFFFAOYSA-N 308.406 4.295 0 50 DIAA CC(C)c1ccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCCO4)cc1 1461066 QCYUHZXMAMTCQW-HNNXBMFYSA-N 323.392 4.055 0 50 DIAA CC(C)CN(CC(C)C)C(=O)c1ccc(Br)s1 2772336 WOKZWINLOFWERP-UHFFFAOYSA-N 318.280 4.265 0 50 DIAA COc1ccc(Cl)cc1-c1nc(-c2ccc(C)cc2)no1 2842028 LWVWOAWMFOKLKH-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA COc1ccc(NC(=O)c2cccnc2Nc2ccccc2)cc1 2866244 DAZMCWBCPQJJHI-UHFFFAOYSA-N 319.364 4.086 0 50 DIAA CCCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1 2984667 HIKKBNLEEGNDEF-UHFFFAOYSA-N 319.788 4.390 0 50 DIAA C[C@H]1CCCN(c2ncnc3sc4c(c23)CC[C@@H](C)C4)C1 4342194 NPMSJBHAVKZENB-NEPJUHHUSA-N 301.459 4.052 0 50 DIAA CCC(=O)Nc1ccc(NC(=O)C2CCCCC2)c(Cl)c1 4839273 VMWSFZJRDQDBCW-UHFFFAOYSA-N 308.809 4.207 0 50 DIAA Cc1n[nH]c(SCc2c(Cl)ccc(Cl)c2Cl)n1 5730070 MYFBNFGVBPHRAM-UHFFFAOYSA-N 308.621 4.366 0 50 DIAA CC(C)c1ccc(N[C@@H]2CCCN(C(=O)NC(C)(C)C)C2)cc1 11938043 LQZJOHKEOBVIAR-QGZVFWFLSA-N 317.477 4.194 0 50 DIAA CCCO[C@@H]1CCCN(Cc2nc(-c3cccs3)oc2C)C1 12459704 ULXPBEXMQVMJHE-CQSZACIVSA-N 320.458 4.103 0 50 DIAA Clc1ccccc1CN1CCN(C2CCCCCC2)CC1 19788219 AEEXLWFEWQZBPW-UHFFFAOYSA-N 306.881 4.180 0 50 DIAA Cc1cc(Nc2ccccc2Sc2ccccc2)nc(N)n1 72437827 XCCDWUDTBJAMAR-UHFFFAOYSA-N 308.410 4.262 0 50 DIAA O=C(CC(=O)C(F)(F)F)c1ccc(-c2ccco2)c(Cl)c1 101174861 DVRLQGAPAPNDIF-UHFFFAOYSA-N 316.662 4.304 0 50 DIAA FC(F)(F)c1cccc(OCc2cc(-c3ccccc3)no2)n1 131232234 OMTOCKNNNPMFKS-UHFFFAOYSA-N 320.270 4.334 0 50 DIAA Cc1nc(N[C@@H](C)c2ncc[nH]2)c2c(CC(C)C)csc2n1 170616214 KGRIHVDQZPIYAA-JTQLQIEISA-N 315.446 4.094 0 50 DIAA C[C@@]12CC[C@H]3[C@@](CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]34C)(CC1=O)C2 204827684 KFVUFODCZDRVSS-GMZFERAJSA-N 318.457 4.443 0 50 DIAA in-vitro COc1ccccc1-c1ccc(-c2cc(C)ccc2OC)nn1 216530448 AKEWXDXTKYDIPF-UHFFFAOYSA-N 306.365 4.136 0 50 DIAA Cc1nnc(-c2ccccc2-c2cc(F)cc3cccnc23)o1 1506416281 AMWIKPJJIUISNC-UHFFFAOYSA-N 305.312 4.399 0 50 DIAA C[C@H](NCCc1nc2c(s1)CCC2)c1cnc2ccccc2c1 2325789898 VLZRMHLOXFTZPP-ZDUSSCGKSA-N 323.465 4.073 0 50 DIAA Cc1cccc2c1[C@H](C)C[C@H]2CC(=O)O[C@H]1C[C@H](n2ccnc2)C1 2325798838 CJXJKCSOAGKPJC-YYIAUSFCSA-N 324.424 4.119 0 50 DIAA Cn1c(C[C@H](O)c2cccc3ccccc23)nc2ccccc21 237967 PULAXVJYWDVXKI-IBGZPJMESA-N 302.377 4.003 0 50 DIAA COc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1OC 457596 QDTYQNZQEUCZTE-UHFFFAOYSA-N 316.740 4.131 0 50 DIAA CC(C)OCCCNC(=O)c1sc2ccccc2c1Cl 2877108 YECZBSWJXKXPGA-UHFFFAOYSA-N 311.834 4.100 0 50 DIAA CCCC[C@@H](CC)CNC(=O)CCCOc1ccc(OC)cc1 4056115 CPMLJKGBKFJEJV-MRXNPFEDSA-N 321.461 4.187 0 50 DIAA CO[C@H](C)c1ccc(-c2ccc(CN3CCCCC3)cn2)cc1 65384186 BSQIXCXZCLICNI-MRXNPFEDSA-N 310.441 4.442 0 50 DIAA CN(C)C(=O)c1cccnc1-c1cccc2c1oc1ccccc12 97813823 CZPCZCWMKACLIU-UHFFFAOYSA-N 316.360 4.350 0 50 DIAA Cc1ccccc1-c1ccccc1C(=O)N1CCC2(CCO2)CC1 823173998 IAPAEONZYMCRKD-UHFFFAOYSA-N 321.420 4.057 0 50 DIAA CC(C)Nc1ccccc1C(=O)N(C)[C@@H](c1ccccn1)C1CC1 1506416807 MEGSERQZCJBFEZ-LJQANCHMSA-N 323.440 4.125 0 50 DIAA Cc1ccoc1C(=O)N1CCC(c2ccnc3ccccc23)CC1 1614950071 FJGOEFSTBQNHJR-UHFFFAOYSA-N 320.392 4.156 0 50 DIAA CCCSCc1nnc2sc(-c3ccc(C)cc3C)nn12 1772491426 PQOZAQIRDHVEPD-UHFFFAOYSA-N 318.471 4.113 0 50 DIAA COc1c(C)cc(Nc2cc(F)ccc2-n2ccnc2)cc1C 2356136039 DSWONWGOYGEVAC-UHFFFAOYSA-N 311.360 4.380 0 50 DIAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCCC[C@H]1C 461330 YPLJIJRQNDNTDH-MNOVXSKESA-N 316.228 4.162 0 50 DIAA COc1ccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1 470290 XOTGLLSJMVIBDK-ZDUSSCGKSA-N 301.411 4.123 0 50 DIAA CCCCc1ccc(-n2nc3ccc(NC(=O)CC)cc3n2)cc1 2979965 TUOPFBOWKKBPPC-UHFFFAOYSA-N 322.412 4.112 0 50 DIAA C[C@H]1CCC[C@@H](N2CCC(N(C)Cc3ccccc3)CC2)C1 4745611 TYZDDRFEDHYQMD-FXAWDEMLSA-N 300.490 4.162 0 50 DIAA CCOC(=O)/N=c1\[nH]c2ccc(/C=C/c3ccc(C)cc3)cc2[nH]1 6693758 NBMGTQFOSCIVQI-CMDGGOBGSA-N 321.380 4.032 0 50 DIAA C[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccnc1 10262217 GOVMZQIYYDOXBK-SECBINFHSA-N 310.184 4.271 0 50 DIAA CSc1cccc(CN2CCC[C@H](Nc3ccccc3)C2)c1 11937006 SARXDVVTAUBHAE-SFHVURJKSA-N 312.482 4.485 0 50 DIAA Cc1occc1C(=O)Nc1ccc(C(=O)c2cccs2)cc1 12372521 MDPIJLZQVWOOGO-UHFFFAOYSA-N 311.362 4.133 0 50 DIAA Cc1ccc(C(=O)O)cc1NC(=O)Nc1cccc2ccccc12 15952224 VTAHIDKDIQLUCX-UHFFFAOYSA-N 320.348 4.490 0 50 DIAA CC[C@H]1CCc2sc(C(=O)N[C@H](C)c3ccncc3)cc2C1 16602980 QJXHXKPITHZZRI-OLZOCXBDSA-N 314.454 4.149 0 50 DIAA CCc1ccc(CN2CCN(Cc3ccc(CC)cc3)CC2)cc1 19842316 QBGZWAOKVWUNSN-UHFFFAOYSA-N 322.496 4.129 0 50 DIAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)on1 42116029 WWJIOBXTZDJLLC-CYBMUJFWSA-N 305.765 4.005 0 50 DIAA c1coc(-c2ncc(CN3CCCCC[C@@H]3c3ccco3)cn2)c1 72151946 KNVDOFJMSFBVMR-MRXNPFEDSA-N 323.396 4.447 0 50 DIAA Cc1cccc2[nH]c(-c3c[nH]nc3-c3ccc(F)cc3F)nc12 72422926 QWQLVQBWRVQFCS-UHFFFAOYSA-N 310.307 4.207 0 50 DIAA Cc1ncc(CN(C)Cc2cccc(OC3CCCC3)c2)s1 179381340 ICIFYNOYCHDYPT-UHFFFAOYSA-N 316.470 4.405 0 50 DIAA Cc1c(O)ccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)c1C 426726762 KWUQPUSWAKJYGX-MRXNPFEDSA-N 311.425 4.069 0 50 DIAA O=C(C1CCOCC1)N1c2ccccc2C=Cc2ccccc21 1615587908 VLOBBUXPQQPXIN-UHFFFAOYSA-N 305.377 4.262 0 50 DIAA Cc1ccc(CCC(=O)Nc2ccc(OC(F)(F)F)cc2)o1 91292 DZCBZFZHFTWMPR-UHFFFAOYSA-N 313.275 4.058 0 50 DIAA CN1CCC(N(C)Cc2cccc(Oc3ccccc3)c2)CC1 241732 IAOUHWOVUSTLLO-UHFFFAOYSA-N 310.441 4.005 0 50 DIAA Cc1ccc(Cl)cc1NC(=O)COc1c(C)cccc1C 266371 WPQBATKNVXLWDF-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA CCN(CC)c1ccc(NC(=O)c2ccc(OC)cc2)c(C)c1 557436 BVYGJSOGOVBXRD-UHFFFAOYSA-N 312.413 4.102 0 50 DIAA Cc1cc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc(C)c1Cl 1217225 YENKGMFBYKZYGJ-KBPBESRZSA-N 309.837 4.125 0 50 DIAA C[C@H](O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 1753008 LGVJAKQYPJSMHM-JTQLQIEISA-N 324.302 4.403 0 50 DIAA CCCCc1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1 1783152 WYGUQUCEXLSZSO-UHFFFAOYSA-N 306.475 4.278 0 50 DIAA CC(C)CCC[C@@H](C)NC(=O)c1cccc(Br)c1 2991903 WXAVBLFZDVOGSM-GFCCVEGCSA-N 312.251 4.394 0 50 DIAA Nc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12 3906834 YTPPDEUSISZRMO-UHFFFAOYSA-N 316.154 4.009 0 50 DIAA CN(C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4991952 ASGAWNQITWKWHX-UHFFFAOYSA-N 305.462 4.008 0 50 DIAA Cn1ccc2cc(C(=O)Nc3nc4ccccc4s3)ccc21 40266924 LIOOOIVFOPLEDS-UHFFFAOYSA-N 307.378 4.040 0 50 DIAA COC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)nc1 97757319 ZMNFKKXHCGTFGK-UHFFFAOYSA-N 319.360 4.114 0 50 DIAA Cc1nc(CN2[C@H]3CC[C@@H]2C[C@H](c2ccc(F)c(C)c2)C3)co1 102423235 NNBBKEBUFJMXIS-VBUUOAMHSA-N 314.404 4.341 0 50 DIAA O=C(NCCCC[C@H]1CCCO1)c1ccc(-c2ccco2)cc1 222227539 XTBLQBSGNIZFIK-KRWDZBQOSA-N 313.397 4.026 0 50 DIAA Cc1cc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)nn1C(C)(C)C 252527832 DLQXCLMNAXKFAH-WBVHZDCISA-N 317.477 4.131 0 50 DIAA CC[C@](C)(NC(=O)c1csc(C2CC2)n1)c1ccc(F)cc1 1438329303 NJWZCAOAAXNJGR-KRWDZBQOSA-N 318.417 4.215 0 50 DIAA Cc1ccc(-c2nn(CN3CCCCCC3)c(=S)o2)cc1 67167 MHAZCHDVLQKHNJ-UHFFFAOYSA-N 303.431 4.015 0 50 DIAA CCOc1ccccc1-c1cc(C(=O)OC)c2ccccc2n1 205278 WLFUMUDEYSQPGX-UHFFFAOYSA-N 307.349 4.087 0 50 DIAA COc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1 315531 NXTPYFAYKNYFDJ-UHFFFAOYSA-N 300.285 4.041 0 50 DIAA CCc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 361207 UYWDWYRDAXNXIG-UHFFFAOYSA-N 318.829 4.029 0 50 DIAA Cc1ccc(NC(=O)/C=C/c2cccs2)c(Br)c1 433878 MYBPAFRNIDELJI-FNORWQNLSA-N 322.227 4.471 0 50 DIAA Cc1cccc(C)c1NC(=S)NC(=O)c1cc2ccccc2o1 453829 UNZZDIBHWLBSAN-UHFFFAOYSA-N 324.405 4.176 0 50 DIAA Cc1cc(OCc2c(F)cccc2F)c2c(C)cc(=O)oc2c1 610557 DRTXXQYMWQTCME-UHFFFAOYSA-N 316.303 4.267 0 50 DIAA biogenic Cc1nc2ccccn2c1C(=O)CSc1ccc(Cl)cc1 1383982 CHABIHOHCLTHMM-UHFFFAOYSA-N 316.813 4.271 0 50 DIAA CN(C)c1ccc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 1506544 CLTIKTIFTPOQNJ-IBGZPJMESA-N 316.404 4.380 0 50 DIAA CCCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2582405 VKDDLGQEGYOWJZ-UHFFFAOYSA-N 314.229 4.256 0 50 DIAA CC(=O)c1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1 2753060 UISOIIYHFHPRCI-UHFFFAOYSA-N 320.348 4.105 0 50 DIAA COc1ccccc1[C@H](CC(=O)O)c1ccc(OC(C)C)cc1 4040073 BFKNLMVGEGIXLT-QGZVFWFLSA-N 314.381 4.089 0 50 DIAA biogenic C[C@@]12CCc3ccccc3[C@@]1(C)N(CCc1ccccc1)C(=O)O2 4686492 KAINGYYOEYQZJU-NHCUHLMSSA-N 321.420 4.302 0 50 DIAA O=c1[nH]cnc2scc(-c3ccc(-c4ccccc4)cc3)c12 8680753 NMKSLJKUSRSSBW-UHFFFAOYSA-N 304.374 4.319 0 50 DIAA C[C@@H](Sc1ccc2ccccc2n1)C(=O)Nc1cccc(O)c1 11907396 GFSYHWDALCJHFJ-GFCCVEGCSA-N 324.405 4.060 0 50 DIAA CCc1cccc(CC)c1NC(=O)[C@@H](C)Oc1ccc(F)cc1 14401427 NJLXBDUNOPGBHU-CYBMUJFWSA-N 315.388 4.357 0 50 DIAA Clc1ccc(Cl)c(Cn2ccc3c(Cl)ncnc32)c1 86012871 JFSOMFBVAWTYKL-UHFFFAOYSA-N 312.587 4.440 0 50 DIAA O=C(Nc1cccc(-c2cnco2)c1)C1CCC(F)(F)CC1 156350252 XSKYETLRVZBMMW-UHFFFAOYSA-N 306.312 4.106 0 50 DIAA O=C(c1ccc(F)c2cccnc12)N1CC[C@@H](c2ccccc2)C1 1356069367 OKLPKRJWMDLOKV-OAHLLOKOSA-N 320.367 4.004 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(c1cc(C)nc3ccccc13)C2 1704312012 XHGSMHFNHSLTRO-WOJBJXKFSA-N 310.441 4.329 0 50 DIAA O=C(O)[C@H]1CC[C@@H](C2CCC2)N1Cc1ccc2ccccc2c1 1875283433 RZOQOGIAYVWOTB-RBUKOAKNSA-N 309.409 4.058 0 50 DIAA COc1ccc(CCC(=O)Nc2ccccc2C(F)(F)F)cc1 37077 LJNNRAMZWPEVNK-UHFFFAOYSA-N 323.314 4.285 0 50 DIAA O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(ccc3ccccc23)N1 79866 YBIPARJWOCNQDK-HNNXBMFYSA-N 317.344 4.043 0 50 DIAA Cc1cc(C)nc(SCC(=O)c2ccc(C(C)C)cc2)n1 111930 JDFSFHYHDZPICH-UHFFFAOYSA-N 300.427 4.192 0 50 DIAA C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Br)cc1 295749 FDFZEIGWMIYYBS-LBPRGKRZSA-N 318.214 4.266 0 50 DIAA Cc1ccc(-c2noc(COc3ccc(Cl)cc3)n2)cc1 296450 BLZMNBNWYZHVCT-UHFFFAOYSA-N 300.745 4.277 0 50 DIAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(F)cc1F 473685 MFMHALBMHOGJKW-VIFPVBQESA-N 311.715 4.024 0 50 DIAA CCc1nnc2c3ccccc3nc(Nc3ccc(F)cc3C)n12 8594374 ZZNJSZJUFXQOME-UHFFFAOYSA-N 321.359 4.031 0 50 DIAA O=C(Nc1ccccc1F)c1ccc(CN2CCCCC2)cc1 10329668 BXUXQXWNCIQXAZ-UHFFFAOYSA-N 312.388 4.064 0 50 DIAA Cc1cc(C)c(NC(=O)[C@H](C)Oc2ccc(F)cc2)c(C)c1 14397590 NNQSLYIWIHGVEA-AWEZNQCLSA-N 301.361 4.157 0 50 DIAA C[C@H](O)c1cccc(Nc2nc(NC3CC3)c3ccccc3n2)c1 41149586 ITEVDVYUTXUXNG-LBPRGKRZSA-N 320.396 4.001 0 50 DIAA O[C@](Cc1ccc(Cl)cc1)(c1ccccc1)c1ccccn1 71767106 DORBOXMFKCDZPN-LJQANCHMSA-N 309.796 4.214 0 50 DIAA COc1ccc(NC[C@@H]2CCCC[C@@H]2N2CCCCC2)cc1 71770117 ONWKXRQPNJSRNF-LPHOPBHVSA-N 302.462 4.152 0 50 DIAA C[C@H](CNCc1cc(Br)cs1)c1ccsc1 165087597 OPSJWTTVKOZLBR-SECBINFHSA-N 316.289 4.465 0 50 DIAA C[C@@H](c1ccncn1)N(C)CC(c1ccccc1)c1ccccc1 215057726 VRQQISIYANVXLG-KRWDZBQOSA-N 317.436 4.302 0 50 DIAA C[C@@H](NC[C@@H](O)c1ccsc1)C1(c2ccccc2)CCCC1 225566279 IAWLZWWTFKQTMF-CRAIPNDOSA-N 315.482 4.272 0 50 DIAA Cc1ncc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)c(C(C)C)n1 252569094 VYXRFMLOUXQLCG-NVXWUHKLSA-N 315.461 4.093 0 50 DIAA CNc1cc(Cl)ccc1C(=O)N1CC[C@H](C2CCCCC2)C1 622750654 NEYNRVRJNZTCPB-AWEZNQCLSA-N 320.864 4.424 0 50 DIAA O[C@H](c1nc(-c2cncc(Cl)c2)no1)C1CCCCCCC1 904104921 YMEDYHSWXPCPAG-AWEZNQCLSA-N 321.808 4.179 0 50 DIAA CC(C)Cc1cc(CNCc2cccc(C(F)(F)F)c2)on1 1506397217 JNFRYEAHJCBVEB-UHFFFAOYSA-N 312.335 4.182 0 50 DIAA C[C@H]1CCC[C@H](CNC(=O)c2cc(O)nc(-c3ccccc3)c2)C1 1875336823 ICHLHZPSJRGIRW-GJZGRUSLSA-N 324.424 4.010 0 50 DIAA CC(C)Cc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)s1 286532 FZHRDBGTAQRXCY-LFIBNONCSA-N 311.406 4.291 0 50 DIAA CCCCOC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 1886269 ORFVAYOZFOFWCP-UHFFFAOYSA-N 315.344 4.035 0 50 DIAA C[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1Br 13746066 FRKJRKPEXLHWHR-ZYHUDNBSSA-N 311.223 4.149 0 50 DIAA O=C(NCc1ccccc1)N1CCC[C@@H]1c1ccc(Cl)cc1 36619722 ZTVCNBZYQUIDNY-QGZVFWFLSA-N 314.816 4.387 0 50 DIAA CC(=O)Nc1ccc(CN(Cc2ccco2)[C@H](C)C(C)C)cc1 55393431 BYRCAGPYYGSQTB-OAHLLOKOSA-N 314.429 4.285 0 50 DIAA O=C1CCCC[C@H]1C(=O)c1ccc(OCc2ccccc2)cc1 101361207 JYSNUUODTFTCJB-GOSISDBHSA-N 308.377 4.208 0 50 DIAA Fc1cccc(C[C@H](NCc2ccno2)c2cccc(F)c2)c1 253417883 IHLNPHLHIKWCIF-SFHVURJKSA-N 314.335 4.026 0 50 DIAA Cc1onc(-c2ccc(F)cc2)c1-c1cccc(C2(CN)CC2)c1 1875291753 KLKNOEICSUGZDN-UHFFFAOYSA-N 322.383 4.446 0 50 DIAA O=C(O)c1ccccc1C(=O)c1ccc2c(c1)Cc1ccccc1-2 282239 BKERUEGGSAZGGP-UHFFFAOYSA-N 314.340 4.187 0 50 DIAA in-vitro O=C(NCc1ccccn1)c1sc2cccc(F)c2c1Cl 1052081 HCHJJQAJJAWLMI-UHFFFAOYSA-N 320.776 4.019 0 50 DIAA O=C(Cc1ccc2c(c1)CCCC2)NCc1ccccc1Cl 2875528 TVQAWOKNSZZJRC-UHFFFAOYSA-N 313.828 4.078 0 50 DIAA O=C(NCc1ccco1)Nc1cc(C(F)(F)F)ccc1Cl 3091238 NBUHZMWYTRUEFD-UHFFFAOYSA-N 318.682 4.274 0 50 DIAA C[C@H](NC(=S)Nc1ccc(OC(F)(F)F)cc1)C(C)(C)C 3121338 HTPBJOMKIMAFQA-VIFPVBQESA-N 320.380 4.306 0 50 DIAA Cc1ccc(CN2CCC[C@](CO)(Cc3ccccc3)C2)cc1C 11874769 KLDIAIYZWSEGTK-QFIPXVFZSA-N 323.480 4.121 0 50 DIAA O=C(c1ccc2ncsc2c1)N1CCCC[C@@H]1c1ccccn1 72426362 KHUFVXLYEYQULC-MRXNPFEDSA-N 323.421 4.059 0 50 DIAA Cc1cnn(C2CCCC2)c1NC(=O)N[C@H](C)c1ccsc1 96152538 RZZANZKQAACRQS-GFCCVEGCSA-N 318.446 4.251 0 50 DIAA COC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1F 97756911 ASKZCUOWBYWAIF-UHFFFAOYSA-N 314.234 4.178 0 50 DIAA O=C(Nc1ccncc1F)c1cc2c(s1)-c1ccccc1CC2 132292028 ZADQLUWKYJPAHG-UHFFFAOYSA-N 324.380 4.300 0 50 DIAA Cn1c(C(=O)Nc2ccc3cc[nH]c3c2)cc2cc(F)ccc21 170621976 KBLZTFPDEYOASQ-UHFFFAOYSA-N 307.328 4.051 0 50 DIAA O=C(Nc1nccc(-c2ccccc2)n1)[C@H]1CCCC2(CC2)C1 622775013 CZKLHGLDPRNLHC-HNNXBMFYSA-N 307.397 4.053 0 50 DIAA Cc1nc(-c2noc([C@@H]3C[C@H]3c3ccc(F)cc3F)n2)cs1 643123948 CLFWEVJMOIJWOR-WDEREUQCSA-N 319.336 4.051 0 50 DIAA CC[C@@H](NC[C@H](O)c1ccccc1F)c1cccc(Cl)c1 746050010 ZKUWBKFHSPXPEM-SJORKVTESA-N 307.796 4.253 0 50 DIAA CCc1nccc(C)c1NC(=O)N1CCC[C@@H]1c1cccc(C)n1 934471613 VUZVNMBCJAMECS-QGZVFWFLSA-N 324.428 4.025 0 50 DIAA O=C(C[C@H](c1ccccc1)c1ccco1)N1CCC(F)(F)CC1 952975031 CYFSVHHUTVZIJV-OAHLLOKOSA-N 319.351 4.059 0 50 DIAA O=C(OCc1ccncc1)c1ccc(-c2cccc(Cl)c2)cn1 2325855225 NIPSKSJWQAKQKB-UHFFFAOYSA-N 324.767 4.154 0 50 DIAA CCc1nsc(SCCSc2ccc(F)cc2)n1 2325875419 RAXKNNJUQFANIH-UHFFFAOYSA-N 300.449 4.124 0 50 DIAA Cc1ccc2c(Cl)c(C(=O)Nc3nnc(C)s3)sc2c1 291601 UMYJRBICBGERBJ-UHFFFAOYSA-N 323.830 4.275 0 50 DIAA COc1ccc(OC)c(NC(=O)c2cccc3ccccc23)c1 335065 HZTWQBPZMLHFPW-UHFFFAOYSA-N 307.349 4.109 0 50 DIAA CCc1ccccc1NC(=O)c1cc(-c2cccc(OC)c2)on1 423688 JGNFPKBGTCSXRV-UHFFFAOYSA-N 322.364 4.165 0 50 DIAA O=C(/C=C/c1ccccc1)Nc1cccc(Br)c1 443073 IHWKXVBHNSPIGD-MDZDMXLPSA-N 302.171 4.101 0 50 DIAA NC(=O)[C@H](c1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1 2173560 CQNVIGGYUXKNSD-LEWJYISDSA-N 315.416 4.282 0 50 DIAA O=Cc1c(OCc2cnc(Cl)s2)ccc2ccccc12 2578142 ADRQPNUOAAXUPG-UHFFFAOYSA-N 303.770 4.341 0 50 DIAA CCOC(=O)c1cc2cc(C(C)C)cc(Br)c2[nH]1 4237620 FKLBQXPNXVCXOY-UHFFFAOYSA-N 310.191 4.231 0 50 DIAA COc1ccc(C(F)(F)F)cc1NC(=O)CCc1ccccc1 4853713 WQBTXZKCJCWVCI-UHFFFAOYSA-N 323.314 4.285 0 50 DIAA CC(C)[C@H](C)N(Cc1ccco1)Cc1nc2ccccc2n1C 55309650 XRIUGZCOJNNHGP-HNNXBMFYSA-N 311.429 4.213 0 50 DIAA Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)s3)cs2)o1 73489616 ZRDHGXLIKWASIT-UHFFFAOYSA-N 319.411 4.037 0 50 DIAA Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccccn2)ccc1F 102578044 VEWXPGRGETVIPD-BJWYYQGGSA-N 324.399 4.080 0 50 DIAA O=C(c1ccco1)N1N=C(c2ccccc2)C[C@H]1c1cccs1 170618949 CFRGGMDQJBBMOM-HNNXBMFYSA-N 322.389 4.333 0 50 DIAA C[C@H](c1ccon1)N(C)C(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 199811350 DBCTYINDACIABI-FPNCAMSMSA-N 316.445 4.191 0 50 DIAA CN(C)CCCN1c2cc(Cl)ccc2S[C@@H]2C=CC=C[C@@H]21 206671353 JUIPSBKQGLNCMP-GOEBONIOSA-N 320.889 4.067 0 50 DIAA Cc1ccsc1C(=O)N[C@H](CC(C)(C)C)c1cccnc1 828234778 JVZVHJRIWMVXPJ-CQSZACIVSA-N 302.443 4.359 0 50 DIAA CC[C@H](NC[C@H](O)c1cccc(F)c1)c1ccc(Cl)cc1 916994720 BHBIYVWUQKPBSN-IRXDYDNUSA-N 307.796 4.253 0 50 DIAA Cc1nn(CCOc2cccc(C(C)(C)C)c2)c2ccncc12 2325855362 UNSWQOZIBHTYAR-UHFFFAOYSA-N 309.413 4.116 0 50 DIAA O=C(NC[C@@H]1CCCC2(CC2)C1)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3 2325879919 MEWZHLJLOQDBIS-PXOUGSPUSA-N 316.489 4.081 0 50 DIAA COc1ccc2c(c1)N[C@@]1(C)CCC3(SCCS3)[C@@]21C 402399 VXBBLKRRLJYDGU-GJZGRUSLSA-N 307.484 4.107 0 50 DIAA O=C(Nc1ccccc1Cl)c1nc(Cl)ccc1Cl 406353 OAWVXBCUXLWHAX-UHFFFAOYSA-N 301.560 4.294 0 50 DIAA Cc1cc2ncn(CC(=O)N(c3ccccc3)C(C)C)c2cc1C 572573 IHEWSUQLGWRFAI-UHFFFAOYSA-N 321.424 4.095 0 50 DIAA CC[C@@H](NC(=O)c1ccc(Br)s1)c1ccccc1 1052146 JLJUMCBNNNGYBG-LLVKDONJSA-N 324.243 4.392 0 50 DIAA CCOc1ccccc1[C@H]1Nc2ccccc2-c2cc(C)nn21 4458648 CUGBKFWHTAFDHK-IBGZPJMESA-N 305.381 4.230 0 50 DIAA Cc1cc2occ(CC(=O)NC3CCCCC3)c2cc1Cl 6700928 QSOAJTNEJFSWRU-UHFFFAOYSA-N 305.805 4.386 0 50 DIAA Brc1ccc(-c2noc(-c3ccccc3)n2)cc1 6730198 GLBNCUMZRRDBRP-UHFFFAOYSA-N 301.143 4.166 0 50 DIAA in-vitro O=C(NC(=O)c1ccc2ccccc2c1)Nc1ccc(Cl)cc1 8382147 XHCGNWOAXRTSDM-UHFFFAOYSA-N 324.767 4.455 0 50 DIAA COc1ccc(-c2nc(CN(C)Cc3ccccc3)c(C)o2)cc1 11934395 PJGRRMBKVDOZLW-UHFFFAOYSA-N 322.408 4.291 0 50 DIAA COc1ccccc1CCNCc1cccc(C(F)(F)F)c1 19720465 KPRULZXZBIFIPU-UHFFFAOYSA-N 309.331 4.046 0 50 DIAA CC(C)c1ccc(OCCCCN2C[C@H](C)O[C@@H](C)C2)cc1 20167080 LGVLGDFURSCELP-IRXDYDNUSA-N 305.462 4.078 0 50 DIAA O=C(O)c1ccc(-c2ccc(OCc3ccccc3)cc2)nc1 65349152 KXAUSBINFYIFLA-UHFFFAOYSA-N 305.333 4.026 0 50 DIAA CCOC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N1CCCCC1 96026453 SHQMZNHTHCSZOE-HXUWFJFHSA-N 323.436 4.444 0 50 DIAA C[C@@H](c1ccc(-c2csc(C(N)=O)c2)cc1)N1CCCCC1 96164938 SEIXABJTXFNIOK-ZDUSSCGKSA-N 314.454 4.061 0 50 DIAA CCc1cccc(C)c1NS(=O)(=O)c1ccc(Cl)c(C)c1 243878019 RMYQXYUAVFQNJO-UHFFFAOYSA-N 323.845 4.320 0 50 DIAA CCN(CCSc1ccccc1)Cc1ncc(C)c(O)c1C 253536968 RSYMBVDMGSWSHM-UHFFFAOYSA-N 316.470 4.018 0 50 DIAA Cc1cnc(C2CCN(C(=O)c3ccc(C)c(C)c3)CC2)s1 278519074 MQXJVSPIRRSFQR-UHFFFAOYSA-N 314.454 4.088 0 50 DIAA COCC1(N(C)C(=O)Nc2ccc(-c3ccc(C)cc3)cc2)CC1 299778749 NZVGVISASPQKDB-UHFFFAOYSA-N 324.424 4.305 0 50 DIAA CO[C@H](C)c1ccc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cc1 426471343 KEQUUIFPCWMRJO-CQSZACIVSA-N 312.413 4.015 0 50 DIAA c1cc(OCc2ccncc2)cc(-c2cnc3ccccc3n2)c1 1775982522 WNFIQKKKXWXIEP-UHFFFAOYSA-N 313.360 4.271 0 50 DIAA Cc1nc2ccnn2c(-c2cccc([C@H](C)N3CCCC3)c2)c1C 1857712416 ONJLOYZDFPZRJX-INIZCTEOSA-N 320.440 4.170 0 50 DIAA Cc1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1C 406636 GEBGYBLAQHJTLM-UHFFFAOYSA-N 320.175 4.411 0 50 DIAA CCc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1 423590 DDQLZEBWODPOOB-UHFFFAOYSA-N 310.328 4.295 0 50 DIAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCC1 613776 HVRUXTQWQJDFOI-CQSZACIVSA-N 303.446 4.200 0 50 DIAA Cc1cccc(NC(=O)COc2c(Cl)cccc2Cl)c1 4542111 MTOOEZXHAUOCMO-UHFFFAOYSA-N 310.180 4.319 0 50 DIAA CCCCCCSc1nnc2c(n1)[nH]c1ccc(C)cc12 6472087 RPPMRQGMPICEJN-UHFFFAOYSA-N 300.431 4.487 0 50 DIAA Cc1ccsc1-c1nc(CN2C[C@@H]3CCC[C@H]2C3)c(C)o1 20202413 RNTWDVDCFGRYNW-KGLIPLIRSA-N 302.443 4.394 0 50 DIAA O=C(NCc1ccccc1)N1CCC[C@@H]1c1ccccc1Cl 36620922 NPZCJWBADVEANV-QGZVFWFLSA-N 314.816 4.387 0 50 DIAA Cn1ccnc1-c1c(-c2ccccc2)ncn1[C@@H]1C[C@@H]2CC[C@H]1C2 65382497 YEQGFYHASYQGQR-HYVNUMGLSA-N 318.424 4.312 0 50 DIAA COC(CCCC(C)(C)CNc1cc(C)nc(C(C)C)n1)OC 170603325 AZFKACJLNHFZBR-UHFFFAOYSA-N 323.481 4.136 0 50 DIAA Cc1ccccc1-c1ccc(C(=O)N(C)C[C@H]2CCCCO2)cc1 220202179 YQCKLXJKGATMCZ-LJQANCHMSA-N 323.436 4.303 0 50 DIAA C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 253497608 WYZDXEKUWRCKOB-UDERSWLKSA-N 304.474 4.349 0 50 DIAA CC(C)(C)OC(=O)Nc1ccnc(OCc2ccccc2)c1 1772575845 TWICLLAXNJSXDD-UHFFFAOYSA-N 300.358 4.008 0 50 DIAA FC(F)(F)c1ccccc1Cn1ccnc1-c1cnsc1 1857686267 OCMLDTYEJFEDHU-UHFFFAOYSA-N 309.316 4.074 0 50 DIAA CN(Cc1ccc(-c2ccccc2)cc1)Cc1cnc2n1CCC2 2325757097 KVNTYLWTJTUJLL-UHFFFAOYSA-N 317.436 4.128 0 50 DIAA O=C(NC[C@@H]1CCCC2(CC2)C1)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 2325879918 MEWZHLJLOQDBIS-OIGKAMSRSA-N 316.489 4.081 0 50 DIAA O=C(OCc1nc2c(ccc3ccccc32)[nH]1)C1CCCCC1 381304 ZMNREELWNNHAIG-UHFFFAOYSA-N 308.381 4.340 0 50 DIAA Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(Br)o2)c1 1056060 WQWSRQOIGLOXTM-LLVKDONJSA-N 322.202 4.150 0 50 DIAA CC(C)(C)c1csc(NC(=O)c2ccc(Cl)s2)n1 1056122 YUTBOPAMPWHRDZ-UHFFFAOYSA-N 300.836 4.408 0 50 DIAA CC(C)(C)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1 1392582 UKFLZUSGGMHTAF-UHFFFAOYSA-N 312.438 4.111 0 50 DIAA C[C@H](O)c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 1926772 OCBVAJSAVLUMER-JTQLQIEISA-N 321.207 4.445 0 50 DIAA CCOP(=O)(OCC)[C@H](Nc1cccc(C)n1)c1ccco1 4698543 RISHQPLQXKHZJA-HNNXBMFYSA-N 324.317 4.360 0 50 DIAA C[C@@H](Sc1ccc2ccccc2n1)C(=O)NC1CCCCC1 10962107 YWMRABWHHLBLCW-CYBMUJFWSA-N 314.454 4.164 0 50 DIAA CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 19871761 NAIWNNGEUGEMTC-UHFFFAOYSA-N 307.796 4.210 0 50 DIAA CC(=O)c1ccc(-c2cccc(-c3ccn(CCF)n3)c2)cc1 20406364 AJGRVMCWYSJWEF-UHFFFAOYSA-N 308.356 4.389 0 50 DIAA Cc1cc(C)cc(NC(=O)N2CCC[C@H]2c2c(C)noc2C)c1 33270528 KZJXXHLWFASZPR-INIZCTEOSA-N 313.401 4.277 0 50 DIAA CN(C)C(=O)c1ccc(-c2ccccc2-c2ccccc2)nc1 67786447 JGIMRAPKVBZSHZ-UHFFFAOYSA-N 302.377 4.117 0 50 DIAA COc1cc(C)c(-c2nccn2[C@@H](C)c2ccc(C)nc2)cc1C 72148786 OVINYAJGQBUUAD-INIZCTEOSA-N 321.424 4.488 0 50 DIAA Cc1cccc2c1c(Br)cn2C(=O)OC(C)(C)C 90550532 QWVXXRZFCVHOPO-UHFFFAOYSA-N 310.191 4.495 0 50 DIAA in-vitro CN(CC1CCCCC1)C(=O)c1cnc(-c2ccco2)s1 171526590 UPHCRHFHJFNSBQ-UHFFFAOYSA-N 304.415 4.055 0 50 DIAA O=C(c1ccn(C2CCCC2)n1)N1CCCC[C@@H]2CCCC[C@H]21 252532867 FJCCQXHUKZSPCI-MAUKXSAKSA-N 315.461 4.183 0 50 DIAA Cc1ccc(S[C@@H](C)C(=O)N(C)C(C2CC2)C2CC2)cc1 501283775 MOKCGLSYGDCCEO-ZDUSSCGKSA-N 303.471 4.123 0 50 DIAA Cc1ccncc1-c1ccc(OCc2nc(C(C)(C)C)no2)cc1 1875280984 JTFYYIHYJRRAHP-UHFFFAOYSA-N 323.396 4.317 0 50 DIAA O=c1ccn(Cc2csc(C(F)(F)F)c2)c2ccccc12 2325821265 AAWNELQVXCQIJI-UHFFFAOYSA-N 309.312 4.130 0 50 DIAA O[C@@H](c1ccccc1)c1cccc(-c2c[nH]nc2C(F)(F)F)c1 2325821498 UCPUUDRTCHFMHN-HNNXBMFYSA-N 318.298 4.177 0 50 DIAA O=C(c1cc2cc(Br)ccc2o1)c1cccs1 304910 VPSLEJKACKUKEW-UHFFFAOYSA-N 307.168 4.488 0 50 DIAA COc1ccc(Cl)cc1C(=O)Nc1ccc(F)c(Cl)c1 457133 QOUVBSAJNFNDQS-UHFFFAOYSA-N 314.143 4.393 0 50 DIAA CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccccc1 612523 LRLOJPFTHBSIPG-KRWDZBQOSA-N 312.800 4.428 0 50 DIAA Brc1cccc(-c2noc(-c3cccs3)n2)c1 1070554 VKNPDIPCBMHIGD-UHFFFAOYSA-N 307.172 4.228 0 50 DIAA CSc1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1 2167532 GDANYRLVEACRMT-UHFFFAOYSA-N 300.383 4.255 0 50 DIAA COc1ccc(OCCOc2cc(C)c(C)cc2Cl)cc1 2985162 SGBWDXZUBYEWJQ-UHFFFAOYSA-N 306.789 4.423 0 50 DIAA CCC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1 4843209 XICHYIFKPXVGCP-UHFFFAOYSA-N 317.772 4.216 0 50 DIAA CCOc1ccccc1NC(=O)c1ccccc1C(F)(F)F 6304003 UYJOHUZQVHNTAF-UHFFFAOYSA-N 309.287 4.356 0 50 DIAA FC(F)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccnn12 6830005 ALDAZKDTGKQLEQ-UHFFFAOYSA-N 303.356 4.135 0 50 DIAA Cc1ccc(NC(=O)c2sc(-c3cccnc3)nc2C)cc1C 16652444 XXOLSXNLQNXUID-UHFFFAOYSA-N 323.421 4.383 0 50 DIAA Clc1ccc(CN2CCN(C3CCCCCC3)CC2)cc1 19789059 FQLPGRTTWAZLNW-UHFFFAOYSA-N 306.881 4.180 0 50 DIAA CCCn1nc(C)c2c(C(F)(F)F)cc(-c3ccco3)nc21 20605154 WJLGZVDSKBUWPM-UHFFFAOYSA-N 309.291 4.429 0 50 DIAA CCc1nc(C)c(C(=O)N(Cc2ccc(C)cc2)[C@@H](C)CC)o1 65526684 HPOCNJKVSHGMLJ-AWEZNQCLSA-N 314.429 4.295 0 50 DIAA CC(C)(C)C(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 65531189 MJSWNNBJKUASOP-ZDUSSCGKSA-N 309.400 4.182 0 50 DIAA Cc1ccsc1CN1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 72474706 ABLGPUXUPUUJEC-OAHLLOKOSA-N 315.417 4.409 0 50 DIAA CC1=C(C)C[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2C1 100144965 IFNZFUWKUUPQTN-IRXDYDNUSA-N 305.377 4.076 0 50 DIAA C[C@@H](c1ccncc1)N1CCC(NC[C@H](C)c2ccccc2)CC1 194525257 GQRGWLSLRWXXHQ-ROUUACIJSA-N 323.484 4.000 0 50 DIAA Cc1ccccc1C[n+]1cn(Cc2ccccc2)c2ccccc21 252485919 HFBXTCACGGAZKO-UHFFFAOYSA-N 313.424 4.334 0 50 DIAA O=C(Nc1ccc(Cl)c(Cl)c1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 252668827 FRVKRXLGXGXTJL-HFAYUQKSSA-N 311.212 4.256 0 50 DIAA Cc1cccc([C@@H]2CCCN2C(=O)Cc2coc3ccccc23)n1 376061333 GYRZEZAHUQSOGH-SFHVURJKSA-N 320.392 4.042 0 50 DIAA CP(C)(=O)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 1349018846 QPSLAYWQGKHIPO-UHFFFAOYSA-N 323.332 4.340 0 50 DIAA COc1cccc(C=C(C)c2nc(O)c3ccsc3n2)c1F 1857531798 AUQGQNRQFFFTGV-UHFFFAOYSA-N 316.357 4.105 0 50 DIAA C[C@H]1CN(C2CC2)CCN1Cc1cccc2c1oc1ccccc12 2100473529 QCESDQNLLVHNGL-HNNXBMFYSA-N 320.436 4.255 0 50 DIAA Oc1cccc([C@H]2CCN(C/C=C/c3ccc(F)c(F)c3)C2)c1 2325870114 KJPULMUZRCKWLF-KZSQQDEKSA-N 315.363 4.173 0 50 DIAA CC1(C)C(=O)C2(CCCCC2)C(=O)O[C@H]1/C=C/c1ccccc1 194805 JDCIBUHMPXHPAP-PCUGXKRQSA-N 312.409 4.171 0 50 DIAA biogenic C[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 363359 QWMGAXXTVNIRNY-JTQLQIEISA-N 310.180 4.399 0 50 DIAA CCOc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 447548 WDSFZQBQIGKJNY-UHFFFAOYSA-N 324.424 4.328 0 50 DIAA O=C(COC(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1 1594291 LYRKZCCOQJWSLZ-UHFFFAOYSA-N 316.356 4.393 0 50 DIAA biogenic Cc1ccc(C(=O)Nc2ccc(Br)cc2Cl)o1 2653165 FVZRBHZURIODPH-UHFFFAOYSA-N 314.566 4.256 0 50 DIAA Cc1ccc(OCCOc2ccc(Cl)c(C)c2)c(C=O)c1 2877431 KSBUQRVAAXWVIB-UHFFFAOYSA-N 304.773 4.227 0 50 DIAA COc1ccccc1OCCOc1cc(Cl)ccc1Cl 2985324 MHLCNMXYJNQHFG-UHFFFAOYSA-N 313.180 4.460 0 50 DIAA C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccn1 13331890 PMARBBLBHSZRBR-VIFPVBQESA-N 310.184 4.271 0 50 DIAA Cc1cc(NC(=O)C(C)(C)Oc2ccc(C(C)(C)C)cc2)no1 16602537 DKSOWODNOSBPAK-UHFFFAOYSA-N 316.401 4.077 0 50 DIAA CCOc1ccccc1-c1nccn1[C@H]1COc2ccccc2C1 82109555 RBSIIETWDVQNFK-MRXNPFEDSA-N 320.392 4.125 0 50 DIAA Cc1nn2c(O)cc(-c3ccccc3)nc2c1-c1ccccc1 100756836 UNBOMFKAEFMFEX-UHFFFAOYSA-N 301.349 4.077 0 50 DIAA O=Cc1c(Br)cc(C(F)(F)F)cc1C(F)(F)F 148375400 SZQVHPIMVGABOZ-UHFFFAOYSA-N 321.014 4.299 0 50 DIAA Cc1cc(NC(=O)c2cc3ccccc3o2)cc2sc(N)nc12 226311193 ASANEMPSAIHUCA-UHFFFAOYSA-N 323.377 4.185 0 50 DIAA CC(C)c1cc(C(=O)N2CC[C@H](c3ccccc3)C[C@H]2C)no1 252493110 MZJFTWXPPSHRAJ-ZBFHGGJFSA-N 312.413 4.206 0 50 DIAA C[C@H]1CCC[C@@H](c2nc(-c3cccc(Cn4ccnc4)c3)no2)C1 329580137 POWLBZQCDYJROV-WMLDXEAASA-N 322.412 4.275 0 50 DIAA CC(C)N(C(=O)c1ccccc1-c1cnn2ccccc12)C(C)C 426566893 MJDRVUZPNOKLDO-UHFFFAOYSA-N 321.424 4.260 0 50 DIAA Cc1cc2cc(NC(=O)c3c(C)[nH]c4c3C(=O)CCC4)ccc2o1 952871949 HRZFWDGMKKTESF-UHFFFAOYSA-N 322.364 4.149 0 50 DIAA CCn1nc(C)c([C@@H](C)Nc2ccc3cccc(OC)c3n2)c1C 1529120134 UZJPWKJASISOTL-GFCCVEGCSA-N 324.428 4.250 0 50 DIAA Cc1ccc([C@H](C)NC[C@H](CO)Cc2ccccc2C)c(C)c1 2325841961 KZDSBDANOBXRSP-RBUKOAKNSA-N 311.469 4.114 0 50 DIAA Cc1cc(C)c(NC(=O)[C@@H]2CCCN2CCC(C)C)c(C)c1 31405 NDTLIXTXZSLPIO-KRWDZBQOSA-N 302.462 4.061 0 50 DIAA Cc1ccc(NC(=S)C(=S)Nc2ccc(C)cc2)cc1 336115 GTFPRFSORZZBKX-UHFFFAOYSA-N 300.452 4.482 0 50 DIAA COc1cc(CO)ccc1OCc1c(Cl)cccc1Cl 2430182 AWKZRACPHFVFDL-UHFFFAOYSA-N 313.180 4.073 0 50 DIAA COc1ccccc1-c1cc(C(=O)O)c2cc(C)cc(C)c2n1 3756460 JSTPXWAVHYEQRY-UHFFFAOYSA-N 307.349 4.225 0 50 DIAA CC(C)c1ccc(N[C@H]2CCCN(C(=O)C3(C)CC3)C2)cc1 12308002 ZEGMDXWDOPYGFQ-KRWDZBQOSA-N 300.446 4.013 0 50 DIAA C[C@H](c1ccncc1)N(C)Cc1csc(-c2ccccc2)n1 67982464 XWYLOGQOEQYVQY-CQSZACIVSA-N 309.438 4.398 0 50 DIAA c1cc(CN2CCCN(C3CCCCC3)CC2)c2[nH]ccc2c1 215166669 NJUUFNUHACGHNX-UHFFFAOYSA-N 311.473 4.008 0 50 DIAA CCc1cc(CN(C)Cc2ccc([C@@H]3CCCCO3)s2)on1 215227852 ZIEGCXFAIREQEP-INIZCTEOSA-N 320.458 4.172 0 50 DIAA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(C)O 239135362 LDCYUQWOTSEZCL-WOZUAGRISA-N 309.453 4.486 0 50 DIAA Cc1cc(C(=O)Nc2ccc(F)cc2Cl)nn1[C@H](C)C1CC1 408513814 LMKFHUGWLZBJTN-SNVBAGLBSA-N 321.783 4.207 0 50 DIAA CCc1nc(C(C)C)ccc1-c1nc([C@](C)(CC)OC)no1 896313674 MOSDPVUQAFMIST-KRWDZBQOSA-N 303.406 4.089 0 50 DIAA COc1cc(F)c(-c2ocnc2Cc2ccccc2)cc1OC 2356143047 SJDZRSRSRCZZPE-UHFFFAOYSA-N 313.328 4.089 0 50 DIAA CC[C@]1(C)OC(=O)N2CCc3c(C)[nH]c4c(C)ccc(c34)[C@]21C 118019 WDGAFIUVLUWDTP-OALUTQOASA-N 312.413 4.177 0 50 DIAA O=C(Nc1ccc(C(F)(F)F)cc1)c1c(F)cccc1F 128518 FWNQPNLXGJMZHX-UHFFFAOYSA-N 301.214 4.236 0 50 DIAA S=C(NCc1ccc(Cl)cc1)Nc1cccc(Cl)c1 452230 QWTLBCRWROLMQA-UHFFFAOYSA-N 311.237 4.480 0 50 DIAA Cc1ccccc1CNC(=O)CCSc1ccc(Cl)cc1 452612 DVVAXHUYIKQXJB-UHFFFAOYSA-N 319.857 4.447 0 50 DIAA Cc1ccccc1OCCC(=O)Nc1cccc(C(F)(F)F)c1 455212 PEUYKLQSBCAZEY-UHFFFAOYSA-N 323.314 4.421 0 50 DIAA Cc1ccc(-c2nn(-c3ccc(F)c(Cl)c3)cc2C=O)cc1 732176 JCTPIZDEKWCZAU-UHFFFAOYSA-N 314.747 4.453 0 50 DIAA Cc1cc(OCCCC(=O)N2CCCCC2)cc(C)c1Cl 1787131 HICOAXXLFFQXGK-UHFFFAOYSA-N 309.837 4.128 0 50 DIAA CC(=O)Nc1ccc(C(=O)CSc2ccc(Cl)cc2)cc1 2842102 TZWDNLIBZSOMKO-UHFFFAOYSA-N 319.813 4.273 0 50 DIAA CCCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 2985990 LLBWHYLENVJWQX-UHFFFAOYSA-N 309.369 4.327 0 50 DIAA CC[C@@H](C)[C@H](C(=O)OCCCN(CC)CC)c1ccccc1C 3199768 NEKPQBPYJZRPBN-APWZRJJASA-N 319.489 4.400 0 50 DIAA COc1ccc(-c2n[nH]c3cccc4c(OC)ccc2c34)cc1 4565397 KCIGTOXKSCCJQF-UHFFFAOYSA-N 304.349 4.400 0 50 DIAA CCc1cc(-c2nnc(S)n2-c2cc(C)cc(C)c2)cs1 17053545 OPPKHXCLWGNULL-UHFFFAOYSA-N 315.467 4.464 0 50 DIAA CNc1ccc2cccc(Oc3ccc4cccc(O)c4n3)c2n1 19335085 DFLMMOATSAMMKP-UHFFFAOYSA-N 317.348 4.323 0 50 DIAA CCOc1ccccc1CN1CCN(c2cc(C)ccc2C)CC1 23281269 VWRUNAMZVKNRMG-UHFFFAOYSA-N 324.468 4.024 0 50 DIAA Cc1ccccc1CC[C@H]1CCCN(Cc2cncn2C2CC2)C1 72146377 WEKDQPOPAQZWLO-GOSISDBHSA-N 323.484 4.371 0 50 DIAA C[C@H](CNc1ccccc1N1CCC(CO)CC1)c1ccccc1 194579873 RWPSSXVTZQEBOG-QGZVFWFLSA-N 324.468 4.111 0 50 DIAA Cc1nccc(-c2ccccc2)c1C(=O)N(C)Cc1ccsc1 216435656 RIGIVDIURWZYTJ-UHFFFAOYSA-N 322.433 4.391 0 50 DIAA C[C@H](NCCc1ccc2[nH]ccc2c1)c1cc(F)ccc1F 442130578 RKWNASJKMQPBPS-LBPRGKRZSA-N 300.352 4.339 0 50 DIAA CC(C)c1ccc(-c2noc(C3(C(F)F)CCCC3)n2)cn1 606444066 VMOMXURFDOVOTJ-UHFFFAOYSA-N 307.344 4.332 0 50 DIAA COCC[C@@H]1CCCN(c2cc(C)c3ccc(C)c(C)c3n2)C1 1704343319 GLKBYKWRIJOQFK-KRWDZBQOSA-N 312.457 4.413 0 50 DIAA CN(CCCOc1ccccc1Cl)CC[C@H]1CC1(F)F 1772705187 QXCKCXACDGUALL-LBPRGKRZSA-N 303.780 4.086 0 50 DIAA Cc1nc2ccc(-c3ccc(C(=O)c4cccnc4)cc3)cc2[nH]1 2325854554 JXUMCDVYWFUZCT-UHFFFAOYSA-N 313.360 4.164 0 50 DIAA CC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 28506 JDHHICALQQEUIL-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA COc1ccc2c(c1)c(C(C)=O)c(C)n2CCc1ccccc1 235391 FYAMUYKQZCXSLH-UHFFFAOYSA-N 307.393 4.404 0 50 DIAA CCN(C(=O)c1c(-c2ccccc2)noc1C)c1ccccc1 318089 DEJGVVWXWTXULI-UHFFFAOYSA-N 306.365 4.317 0 50 DIAA COc1ccc(C(=O)NC2c3ccccc3-c3ccccc32)cc1 471387 AMYDFUBEXWGKFH-UHFFFAOYSA-N 315.372 4.195 0 50 DIAA CCn1c(-c2ccc(Br)cc2)nc2ccccc21 572725 GEQBDFRSENVDRQ-UHFFFAOYSA-N 301.187 4.486 0 50 DIAA Clc1c(OCCNCc2ccco2)ccc2ccccc12 4842420 JHZXHYQMCOBVLK-UHFFFAOYSA-N 301.773 4.255 0 50 DIAA Cc1ccc(N2CCN(Cc3ccc(C(C)C)cc3)CC2)cc1 4980282 ILEGHFJUTIUDHF-UHFFFAOYSA-N 308.469 4.441 0 50 DIAA Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)c1ccco1 6704476 SAIZLFZLWJPOKJ-UHFFFAOYSA-N 320.348 4.093 0 50 DIAA Cc1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)[C@@H](C)O2 10231665 UINLGLZQNPOHPL-LLVKDONJSA-N 319.763 4.102 0 50 DIAA CCCOc1ccc(NC(=O)c2cccs2)c2cccnc12 15840927 IKLFFLZZXSESDA-UHFFFAOYSA-N 312.394 4.337 0 50 DIAA Cc1c(C(=O)OCc2ccccc2)sc2ncnc(Cl)c12 19953613 OKMFRSAXUJNTDY-UHFFFAOYSA-N 318.785 4.010 0 50 DIAA Cc1nc(CNc2ncc(C(F)(F)F)cc2Cl)cs1 40437721 LAPGLQGQGRXEMA-UHFFFAOYSA-N 307.728 4.131 0 50 DIAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCCC5)(C4)C2)C3)cc1 100648874 AMTDHOJDCOQKRW-NFAVZRQZSA-N 323.480 4.455 0 50 DIAA COc1ccc([C@@H]2CCCN2CCc2ccc3c(c2)CCO3)cc1 441197325 MLUNNIRDKIBTFI-FQEVSTJZSA-N 323.436 4.010 0 50 DIAA Cc1cc2c(cnn2[C@H]2CCCCO2)c(Br)c1C 1774020832 SIRHZXLFECIPLO-CYBMUJFWSA-N 309.207 4.115 0 50 DIAA O=C1CCCc2c(cccc2-c2cccc(-c3cc[nH]n3)c2)N1 1875337474 VQFQHLGNZOJYRO-UHFFFAOYSA-N 303.365 4.019 0 50 DIAA Cc1ccc(C(=O)Nc2cc3cc(Cl)ccc3oc2=O)cc1 193282 YYPQQEGJAIJFJU-UHFFFAOYSA-N 313.740 4.007 0 50 DIAA CC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 240699 QNTXSGQTLVSKTR-UHFFFAOYSA-N 323.179 4.204 0 50 DIAA CCN(Cc1ccccc1)C(=O)c1ccc(SC)cc1OC 337714 TXWBGVXAOMUVOY-UHFFFAOYSA-N 315.438 4.079 0 50 DIAA CSc1c(C)cccc1OCC(=O)Nc1ccc(C)cc1C 471554 ZFOCLAFCBASWBY-UHFFFAOYSA-N 315.438 4.351 0 50 DIAA O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1 499675 WXLRBDMDGLLZRS-UHFFFAOYSA-N 317.344 4.304 0 50 DIAA in-vivo O=C1S/C(=C\c2ccco2)C(=O)N1c1ccccc1Cl 1133833 SEJJGOGQXLZWII-WQLSENKSSA-N 305.742 4.174 0 50 DIAA Cc1cc(Cl)c(OCCCNC(C)C)c(Br)c1 3000498 UGKBGGYFTMCOCN-UHFFFAOYSA-N 320.658 4.178 0 50 DIAA CCN(CCC(=O)Nc1ccccc1Cl)Cc1ccccc1 5591652 YEQVMPWSQNBHQN-UHFFFAOYSA-N 316.832 4.191 0 50 DIAA Cc1ccncc1NC(=O)[C@H](c1cccc(Cl)c1)C(C)C 176496272 AIEXTLCJBMNDNF-INIZCTEOSA-N 302.805 4.422 0 50 DIAA CCc1csc([C@@H]2CCCN(c3ccncc3Cl)C2)n1 225560521 IXORQLGKLURYLR-LLVKDONJSA-N 307.850 4.138 0 50 DIAA C=CC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)c(C(C)C)o1 328597215 FYJDYMPNKWLQGK-OAHLLOKOSA-N 310.397 4.315 0 50 DIAA Cc1noc(C)c1-c1noc([C@@H]2CCC[C@H](C(F)(F)F)C2)n1 333739153 VJJIDMBJYSMPAQ-ZJUUUORDSA-N 315.295 4.178 0 50 DIAA CCN(C(=O)c1ccc(-c2ccc(F)c(F)c2)cc1)C1CC1 426496944 PLUFNYOQPROYHJ-UHFFFAOYSA-N 301.336 4.256 0 50 DIAA FC(F)c1cc(C(F)F)n([C@H]2CCOC3(CCCC3)C2)n1 905020771 WOOODOODWNVUBK-VIFPVBQESA-N 306.303 4.423 0 50 DIAA CCCc1ccc(CN2CCC([C@@H](O)c3cccs3)CC2)o1 952969404 NEDGOVWPTVLGCA-GOSISDBHSA-N 319.470 4.239 0 50 DIAA Clc1cc(Br)c2oc3c(Cl)ncnc3c2c1 1615166012 XCYOHUQJODZVOE-UHFFFAOYSA-N 317.957 4.445 0 50 DIAA N[C@H]1CC[C@@H](n2ccnc2-c2cccc(C(F)(F)F)c2)CC1 1875250774 GJNBDHGIBDXLMY-OKILXGFUSA-N 309.335 4.011 0 50 DIAA Cc1cc(N2CCC[C@@H]3C[C@@H]32)c2cc(OC(F)F)ccc2n1 1875328166 CGXJKEUTPNTRBI-ABAIWWIYSA-N 304.340 4.133 0 50 DIAA CC(C)c1cc(CNCc2csc3ccc(F)cc23)[nH]n1 2325820524 ZHCDFPDLDOZCHN-UHFFFAOYSA-N 303.406 4.177 0 50 DIAA Cc1ccc(-c2csc(NC(=O)c3cccs3)n2)cc1 142484 NBDATEZMYOAXBO-UHFFFAOYSA-N 300.408 4.432 0 50 DIAA O=C(COc1ccccc1)Nc1ccc(-c2ccccc2)cc1 406797 BSACLIWMQDQKDY-UHFFFAOYSA-N 303.361 4.371 0 50 DIAA S=C(Nc1ccc(Cl)cc1)N1N=CC[C@@H]1c1ccccc1 542516 IPUWCNZNSVCKTI-OAHLLOKOSA-N 315.829 4.470 0 50 DIAA CCCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 11870829 BKVOKHAUALWBIT-UHFFFAOYSA-N 317.816 4.317 0 50 DIAA Clc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1 55543635 CFZSTAZHERQKDY-UHFFFAOYSA-N 321.251 4.316 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C(C)C)on2)cc1 64984684 LWJXEDLZILABDW-MRXNPFEDSA-N 313.401 4.475 0 50 DIAA CCC1=NO[C@H](Cn2cnc(-c3ccccc3)c2-c2ccco2)C1 65375067 COLDZMMUXFMXHD-INIZCTEOSA-N 321.380 4.365 0 50 DIAA COc1ccc2ccccc2c1CCN[C@@H](C)CC(F)(F)F 65417708 BUVNJYGLCJHOEQ-LBPRGKRZSA-N 311.347 4.321 0 50 DIAA Cc1ccc(-c2ccccc2CN2CCC(c3cc[nH]n3)CC2)o1 97578943 BQEZXTTUIQCYBY-UHFFFAOYSA-N 321.424 4.358 0 50 DIAA CCc1ccc(O)c(C(=O)CC(=O)c2ccc(Cl)cc2)c1 100344488 MMODSOIJHZFRTG-UHFFFAOYSA-N 302.757 4.064 0 50 DIAA O=C(/C=C/c1ccc(Cl)cc1Cl)N[C@H]1C[C@H]2CC[C@H]1C2 108570644 LJAADAIWAMUVQM-WQUUYZTESA-N 310.224 4.311 0 50 DIAA COc1ccc([C@H](C)NCc2cc(-c3ccccc3)on2)cc1 154838870 COQKWXZJJDTJOA-AWEZNQCLSA-N 308.381 4.201 0 50 DIAA Cc1nc(-c2nc(O)c3c(CC(C)C)csc3n2)cs1 668142538 REEANROIIDGQBC-UHFFFAOYSA-N 305.428 4.027 0 50 DIAA Cc1nc([C@H](C)N(C)C(=O)c2nc(C(C)C)cs2)c(C)s1 1506403423 AYTBYRGPAWFGKD-VIFPVBQESA-N 323.487 4.173 0 50 DIAA CCOc1ccc(CSC[C@H]2C[C@@H](OC(C)(C)C)C2)nc1 1875332824 MVVMJNCLOWVBBB-AKAXFMLLSA-N 309.475 4.307 0 50 DIAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1CCCCC1 29127 RTMMQODGEVLHTA-UHFFFAOYSA-N 318.417 4.392 0 50 DIAA CSc1ncc(Oc2c(Cl)c(C)nc(C)c2Cl)cn1 392058 KFDKTLCCLWNNIP-UHFFFAOYSA-N 316.213 4.309 0 50 DIAA O=C(O)c1cc(C(=O)O)c(-c2ccccc2)c(-c2ccccc2)c1 393046 PLGLXHPMQOOCKC-UHFFFAOYSA-N 318.328 4.417 0 50 DIAA CC(C)Oc1ccc(CNc2ccc(C(=O)O)cc2)cc1Cl 395719 BOBXQZTYVFGNSB-UHFFFAOYSA-N 319.788 4.438 0 50 DIAA COc1ccc(NC(=O)/C=C/c2cccc(Cl)c2)c(OC)c1 475202 FDUHSHCRHACIMP-RMKNXTFCSA-N 317.772 4.009 0 50 DIAA CC(C)(C)SCCNC(=O)Nc1cccc(C(F)(F)F)c1 4109901 FGILAEGAWFVKMH-UHFFFAOYSA-N 320.380 4.359 0 50 DIAA COc1ccccc1N1CCN(CC[C@@H](C)c2ccccc2)CC1 4981090 OOAXGTRWFRTCCM-GOSISDBHSA-N 324.468 4.011 0 50 DIAA Cc1cc(F)ccc1NC(=O)c1ccc(Br)s1 13325532 MNKIFORQNRNPRD-UHFFFAOYSA-N 314.179 4.210 0 50 DIAA CCN(CC)CCOC(=O)[C@H](c1cccs1)[C@H]1C=CCCC1 33648790 KYNUPCMVBZSOJZ-RDJZCZTQSA-N 321.486 4.073 0 50 DIAA O=Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1O 65342186 FMLOKAZPMXJPQK-UHFFFAOYSA-N 304.345 4.451 0 50 DIAA COc1ccccc1[C@](C)(O)[C@@H](c1ccccc1)c1ccccn1 71767113 MDTYMWYKVDDFPJ-SFTDATJTSA-N 319.404 4.130 0 50 DIAA Cc1cc(C(=O)Nc2cnn(-c3ccccc3)c2C)sc1C 128987497 WDKGXQKJSGBCOB-UHFFFAOYSA-N 311.410 4.111 0 50 DIAA Cc1ccc(CN(C)Cc2cccc(OCc3ccccn3)c2)o1 179618928 ZMCGLXJYQQDIFB-UHFFFAOYSA-N 322.408 4.194 0 50 DIAA Fc1cc(Br)c(C(F)(F)F)cc1Br 263624788 UEYLUBCPAMKJNY-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA NC(=O)c1cccc(-c2nc(C3CCC(F)(F)CC3)cs2)c1 277284024 JAPYOUIQRLFSLP-UHFFFAOYSA-N 322.380 4.202 0 50 DIAA O=C(c1cnc2c(F)cccc2c1)N1CCC(C2CCC2)CC1 617769720 HYIHCDPXQAIVBM-UHFFFAOYSA-N 312.388 4.026 0 50 DIAA COc1ccccc1-c1ccc(C(=O)NC2CCCCC2)s1 1264134937 HFHYJMZPUVKKHZ-UHFFFAOYSA-N 315.438 4.486 0 50 DIAA c1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1 307565 YFXYPPMYYWKFQS-UHFFFAOYSA-N 304.349 4.375 0 50 DIAA CC(C)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 613443 KYCCBAXZWJHJRG-UHFFFAOYSA-N 302.418 4.436 0 50 DIAA CCCc1sc2[nH]c(=S)n(-c3ccccc3)c(=O)c2c1C 1247761 CAZJTBASLUPZAR-UHFFFAOYSA-N 316.451 4.371 0 50 DIAA CN1CCC(N[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 3683635 MBAPSEWVRUUZKT-IBGZPJMESA-N 314.860 4.113 0 50 DIAA COc1ccc(/C=C/c2nc(-c3ccc(C)cc3)no2)cc1OC 4281393 WRSFBACHUFKXLJ-YRNVUSSQSA-N 322.364 4.233 0 50 DIAA Cc1cc(CN[C@@H](C)Cn2nc(C)cc2C)c2[nH]c(C)c(C)c2c1 11953133 KVYYVNOKQYVPGU-AWEZNQCLSA-N 324.472 4.085 0 50 DIAA Cc1cc(C)c(C)c(Cn2c(CCCO)nc3ccccc32)c1C 13018325 JEDFCENTQKVOPV-UHFFFAOYSA-N 322.452 4.243 0 50 DIAA Cc1cc(N2CCC(C)CC2)n2ncc(-c3ccc(F)cc3)c2n1 21799020 RVUDYMGSLVEEAY-UHFFFAOYSA-N 324.403 4.080 0 50 DIAA Cc1ccc(C(C)(C)C[C@H](C)NCc2ccc3c(c2)OCO3)o1 22077571 NFIBEWIPQQQQIE-ZDUSSCGKSA-N 315.413 4.163 0 50 DIAA C[C@@H]1C[C@]2(C)C(=O)CC[C@@H]2[C@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]12 43759683 FHSSMFXPNPSOIA-KLKQSVAXSA-N 304.474 4.205 0 50 DIAA Clc1ccccc1-c1ccnc2nc(-c3ccccc3)nn12 67630805 PYUCRGAIDJQNIL-UHFFFAOYSA-N 306.756 4.112 0 50 DIAA Cc1ccc(F)cc1NC(=O)c1cncc(-c2ccccc2)c1 158753999 FNLYEPAXTNNRDX-UHFFFAOYSA-N 306.340 4.448 0 50 DIAA CC(C)[C@H]1CCc2ccccc2[C@H]1NC(=O)CCc1cccnc1 170596159 ZCVQVUYLEJFLPJ-NQIIRXRSSA-N 322.452 4.090 0 50 DIAA Cc1ccc(-c2cc(C(=O)N3[C@@H](C)C[C@H](C)C[C@H]3C)no2)cc1 244691643 JGMWRXZXGQCDEH-QKDCVEJESA-N 312.413 4.299 0 50 DIAA C[C@H](c1ccc(-c2nncc3ccccc23)cc1)N1CCCC1 426733976 HBAFEOANDXBGBI-OAHLLOKOSA-N 303.409 4.454 0 50 DIAA CCC[C@@H]1C[C@H]1c1nc(Cc2cccc(Br)c2)no1 461798305 AZKYEYMKYUATKP-DGCLKSJQSA-N 321.218 4.327 0 50 DIAA CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCc1ccco1 71929 AGFAMZALAVWTBU-UHFFFAOYSA-N 324.380 4.233 0 50 DIAA CCN(c1ccccc1)S(=O)(=O)c1ccc(CC(C)C)cc1 248952 DBMARDACGUKUDO-UHFFFAOYSA-N 317.454 4.100 0 50 DIAA O=C(c1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 271912 WJTLJFMQFABDJA-UHFFFAOYSA-N 313.828 4.435 0 50 DIAA CC(C)c1ccc(CN2CCN(c3ccccc3F)CC2)cc1 294354 GMVBFLQVGBBQTQ-UHFFFAOYSA-N 312.432 4.271 0 50 DIAA CCN(C)CCc1c[nH]c2ccc(OCc3ccccc3)cc12 394300 JSJVWKXWADJMAF-UHFFFAOYSA-N 308.425 4.241 0 50 DIAA O=C(NCc1ccco1)c1sc2cccc(F)c2c1Cl 1056089 VRTDEXKIRBVQDA-UHFFFAOYSA-N 309.749 4.217 0 50 DIAA aggregator COc1ccc(OCCCC(=O)Nc2cccc(C)c2C)cc1 1778172 FZIVKEDZPMEHGB-UHFFFAOYSA-N 313.397 4.110 0 50 DIAA Fc1ccc(Oc2cccc(I)c2)cc1 2560300 JMULVRBKALQNIW-UHFFFAOYSA-N 314.097 4.223 0 50 DIAA in-vitro CC[C@@H](C(=O)Nc1nc2c(s1)CCCC2)c1ccccc1 2821550 VWUCRERNUCNNDU-CYBMUJFWSA-N 300.427 4.154 0 50 DIAA CCCCOc1cc2oc(=O)cc(C)c2cc1OCCCC 2854187 IYJQZNVQAYTIAK-UHFFFAOYSA-N 304.386 4.459 0 50 DIAA CCCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1 2929590 KKFWBRRSAPHQMG-UHFFFAOYSA-N 324.424 4.328 0 50 DIAA FC(F)(F)c1ccc(-c2noc(Cc3cccs3)n2)cc1 4776148 OZAYPHKNVQZXNP-UHFFFAOYSA-N 310.300 4.408 0 50 DIAA CC1=C(C)C[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2C1 18149137 CIIXQHUIMQEWSO-QWRGUYRKSA-N 324.207 4.229 0 50 DIAA ON1C(c2ccccc2F)=NNc2cc(Cl)c(Cl)cc21 25759201 GNZUCIZBXUKZJB-UHFFFAOYSA-N 312.131 4.115 0 50 DIAA Cc1ccsc1CNc1ccc(C(=O)N2CC=CCC2)cc1 55402763 DWCOZTCVSPQUNI-UHFFFAOYSA-N 312.438 4.071 0 50 DIAA CC1=CC[C@@H]2CN(C(=O)c3oc4c(F)cccc4c3C)C[C@@H]2C1 77505304 QTNKXGBBFKEIDT-KGLIPLIRSA-N 313.372 4.309 0 50 DIAA CC(C)n1ncc2ccc(NC(=O)c3coc(C4CCC4)n3)cc21 194182675 OZOPYRCJZPIBHZ-UHFFFAOYSA-N 324.384 4.125 0 50 DIAA Cc1nc2c(n1[C@@H]1CCN([C@@H](C)c3ccccc3)C1)CCCC2 241719911 QQRZSKBVCSKMCD-MAUKXSAKSA-N 309.457 4.078 0 50 DIAA Cc1nc([C@@H]2CCCN2c2cccc(C(F)(F)F)n2)cs1 302448154 RPJOYHGGHTZOKT-NSHDSACASA-N 313.348 4.207 0 50 DIAA Cn1cc(-c2nc(Cl)ncc2C(F)(F)F)c2ccccc21 498051138 XOXBRYZPIPDXTF-UHFFFAOYSA-N 311.694 4.308 0 50 DIAA C[C@H]1CCN(C(=O)Nc2ccc(F)nc2)CC12CCCCC2 765219628 LBEKOVQZJJCBSA-ZDUSSCGKSA-N 305.397 4.045 0 50 DIAA O=C(Nc1ccc(OC[C@@H]2CCCCO2)cc1)C1CCCCC1 827726876 SAJUYWFDQYYLHZ-SFHVURJKSA-N 317.429 4.153 0 50 DIAA CC[C@@H](C)c1ccc(NC(=O)c2c(Cl)cnn2CC)cc1 356096 FXFNBSYTHRVBEM-LLVKDONJSA-N 305.809 4.322 0 50 DIAA Cc1ccc(Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)cc1 10156604 GHSVKPILAUORHO-ZDUSSCGKSA-N 319.364 4.034 0 50 DIAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C3CCCC3)C2)c1 12297147 JWWFCCGHOMADTN-KRWDZBQOSA-N 315.457 4.311 0 50 DIAA COc1cccc(NC(=O)N[C@H](C)c2ccc(Cl)s2)c1 13744583 ZKVXJOGFGIMNIM-SECBINFHSA-N 310.806 4.293 0 50 DIAA Cc1noc(C)c1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1 13746761 XCERGILSCSPGQQ-NSHDSACASA-N 300.402 4.080 0 50 DIAA O=C(O)c1cnc2ccc(Cl)cc2c1Nc1ccccc1F 19793870 QXWSZMMAJYJZEB-UHFFFAOYSA-N 316.719 4.469 0 50 DIAA Cc1ccc2oc(C(=O)N(C)Cc3cccc(O)c3)c(C)c2c1 65371219 XASAZZUFEFWLFX-UHFFFAOYSA-N 309.365 4.027 0 50 DIAA Clc1cccc(-c2cnn3c(-c4ccccn4)ccnc23)c1 71285781 DTPSOQBCWSIHPM-UHFFFAOYSA-N 306.756 4.112 0 50 DIAA CC[C@H](c1nc(C)c(C)s1)n1ccnc1-c1cccc(O)c1 77287972 VRJNKLCPWKWHRO-OAHLLOKOSA-N 313.426 4.328 0 50 DIAA Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 101991492 XIXOIPGLZLFHTF-NQZOLGFYSA-N 324.424 4.205 0 50 DIAA O=C(c1csc(C2CC2)n1)N1CCCC[C@H]2CCCC[C@H]21 252550173 SDPHEUDZCFOGNL-IUODEOHRSA-N 304.459 4.205 0 50 DIAA CO[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H](O)C[C@@]4(C)CC[C@H]32)C1 257357549 OUMKTFKBXXEGOM-TUFIBKJQSA-N 304.474 4.325 0 50 DIAA Cc1noc(C)c1NC(=O)N(C)[C@@H](c1ccccc1)C(C)C 264856042 DKSGANRKZBGMPY-MRXNPFEDSA-N 301.390 4.152 0 50 DIAA Fc1cccnc1N1CCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 428706336 CWJQSNAXEQNYCB-CQSZACIVSA-N 316.767 4.092 0 50 DIAA COc1ccc(Nc2nccc(Oc3ccccc3)n2)c(OC)c1 433028184 NVZDLGUXDZVJSN-UHFFFAOYSA-N 323.352 4.030 0 50 DIAA C[C@@H]1c2ccccc2CCN1C(=O)c1cccc(-n2cccc2)c1 1126821777 TVIGHLZSSVLRME-MRXNPFEDSA-N 316.404 4.237 0 50 DIAA Cc1cc(N(C)CC[C@H]2CCCCO2)c2cc(F)ccc2n1 1506420014 QKSYHLDUFFIVCP-OAHLLOKOSA-N 302.393 4.078 0 50 DIAA CCOc1cc(CC[C@H](C)O)ccc1OCC1(C)CC(C)C1 1875357826 YGGVMDPAJZCIPJ-HVEKOLDVSA-N 306.446 4.214 0 50 DIAA COc1ccccc1[C@@H]1CC(=O)Nc2c1ccc1ccccc21 124195 ZIRWQVGMBRMAPT-KRWDZBQOSA-N 303.361 4.323 0 50 DIAA CCOc1ccc(-c2cc(O)c3c(C)oc(C)c3c(=O)c2)cc1 277987 MJENNVWOBDJOFE-UHFFFAOYSA-N 310.349 4.181 0 50 DIAA CCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC 474813 KDNARUDFRDIXLN-UHFFFAOYSA-N 323.801 4.204 0 50 DIAA c1ccc(-c2oc3ncn4ncnc4c3c2-c2ccccc2)cc1 2237299 LIBRYMAGSKDPGS-UHFFFAOYSA-N 312.332 4.205 0 50 DIAA C[C@H](NC(=O)CSc1ccc2ccccc2n1)c1ccccc1 5627460 DVLQEGUBZZHIOF-AWEZNQCLSA-N 322.433 4.204 0 50 DIAA COc1ccccc1C[C@@H](C)NCc1ccc(C(F)(F)F)cc1 19608858 MFUAJHUBRUTBJC-CYBMUJFWSA-N 323.358 4.435 0 50 DIAA COc1ccc(CN2CCCC[C@@H]2c2cccnc2)c(C)c1C 22022977 HJLKLNUZFDYSGB-LJQANCHMSA-N 310.441 4.434 0 50 DIAA Clc1c(CN2CCC3(CCOCC3)CC2)[nH]c2ccccc12 97698949 PNTKKNMDZXNJJN-UHFFFAOYSA-N 318.848 4.214 0 50 DIAA COc1ccccc1[C@H]1CCCN1Cc1csc(C(C)=O)c1 216002511 WHVACOVNKWXKQP-MRXNPFEDSA-N 315.438 4.296 0 50 DIAA CN(Cc1c[nH]c(-c2ccccc2F)c1)C(=O)OC(C)(C)C 221391956 GKDXQEQCKDCJCE-UHFFFAOYSA-N 304.365 4.188 0 50 DIAA CN1c2ccccc2C(=O)N[C@@H]1c1ccc(-c2cccs2)cc1 639405289 UZSBYHRCGKGTCC-SFHVURJKSA-N 320.417 4.294 0 50 DIAA c1ccc2c(C[C@@H]3COC[C@H]3NC3CCCCCC3)ccnc2c1 1529191201 URKJCXOYYWJGLN-DYESRHJHSA-N 324.468 4.105 0 50 DIAA Cc1cc(C(=O)NCc2ccccc2C)c2c(c1)[C@H](C)CCN2 2325817506 PJZVZMAPWLYANO-OAHLLOKOSA-N 308.425 4.153 0 50 DIAA CCc1nc(-c2c[nH]c3ncc(Br)cc23)cs1 2325851189 RICNCZPVQVYXRK-UHFFFAOYSA-N 308.204 4.011 0 50 DIAA CSc1ccc(Cl)c(C(=O)Nc2ccc(Cl)cn2)c1 60145 RUDWVHZJOOQLSP-UHFFFAOYSA-N 313.209 4.363 0 50 DIAA Cc1cccc(C(=O)NC(=S)Nc2c(C)cc(C)cc2C)c1 146438 VOWQEJCLMCCQGU-UHFFFAOYSA-N 312.438 4.047 0 50 DIAA C[C@H](NC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1 319290 BSBKUBHPGZTEOE-HNNXBMFYSA-N 302.377 4.240 0 50 DIAA CCOc1ccc(C(=O)N2c3ccc(F)cc3CC[C@H]2C)cc1 476471 UXOJKSASFCORAP-CYBMUJFWSA-N 313.372 4.206 0 50 DIAA COc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)c(C)c1 611343 KBCMFTAFAVKYGH-UHFFFAOYSA-N 308.740 4.440 0 50 DIAA Cc1ccccc1C1=N/C(=C\c2cccc3ccccc23)C(=O)O1 4507758 ZRLFGXCXVZUXGE-UYRXBGFRSA-N 313.356 4.493 0 50 DIAA CCCC(=O)Nc1ccccc1-c1nc(-c2cccs2)no1 22462903 NYFCTZCRNIYEKW-UHFFFAOYSA-N 313.382 4.204 0 50 DIAA COc1ccc(CC[C@H](C)NCc2ccc(Cl)cc2)cc1 23282435 BDCQENHXWMYNRU-AWEZNQCLSA-N 303.833 4.460 0 50 DIAA CCCCCCOC(=O)[C@](OC)(c1ccccc1)C(F)(F)F 43198767 ARYDVIMVWZULTO-OAHLLOKOSA-N 318.335 4.214 0 50 DIAA Cc1ccsc1CN(CC(C)C)C(=O)c1ccncc1Cl 55392950 VFEFBLTVZIQJOO-UHFFFAOYSA-N 322.861 4.403 0 50 DIAA Cc1[nH]c2ccc(CNC(=O)N(C(C)C)C(C)C)cc2c1C 71771282 AECKQWXCGGVAGW-UHFFFAOYSA-N 301.434 4.113 0 50 DIAA Cc1ccsc1CN1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 72474707 ABLGPUXUPUUJEC-HNNXBMFYSA-N 315.417 4.409 0 50 DIAA C[C@@]12CC3=C4[C@H]5C[C@@H]6[C@H]7[C@@H]5[C@H]5[C@@H]8[C@H]7[C@](C)([C@@H]7[C@H]1[C@@H]3[C@H]([C@H]87)[C@]45C)[C@@H]62 257356198 GSGHSWYVLRTSPS-KVRHVTAASA-N 302.461 4.229 0 50 DIAA Cc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1 236625 SGSWGKCDPPAZOY-UHFFFAOYSA-N 301.346 4.388 0 50 DIAA Cc1cccc(C)c1NC(=O)[C@@H]1CCCN(Cc2ccccc2)C1 309164 UUDLUCKIEGFRRV-LJQANCHMSA-N 322.452 4.154 0 50 DIAA COc1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1 434363 TUMWBGCQYGXRJI-NSHDSACASA-N 321.829 4.468 0 50 DIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)NC1CCCCCC1 476298 ZORGBFBWSHUFAR-CYBMUJFWSA-N 309.837 4.255 0 50 DIAA c1coc(C2=NN3[C@H](C2)c2ccccc2OC32CCCCC2)c1 509625 KSKKQSBSECXBRH-MRXNPFEDSA-N 308.381 4.484 0 50 DIAA O=C1c2ccccc2C(=O)N1c1ccc2c(c1)Cc1ccccc1-2 1163438 TVNMMGKLLFGUAU-UHFFFAOYSA-N 311.340 4.058 0 50 DIAA O=C(c1cccs1)n1cc(C(=O)C(F)(F)F)c2ccccc21 2813123 DTGLISTZKBPGPB-UHFFFAOYSA-N 323.295 4.136 0 50 DIAA CCc1ccc(NC(=O)N2C[C@H](C)Oc3ccc(C)cc32)cc1 6842696 NNEPMSDKABRSAK-AWEZNQCLSA-N 310.397 4.377 0 50 DIAA CCc1ccc(NC(=O)c2sc(-c3cccnc3)nc2C)cc1 16649155 DHQPELRQMCKMBF-UHFFFAOYSA-N 323.421 4.328 0 50 DIAA Fc1ccc(CN2CCc3ccccc3C2)cc1Br 19536341 DNMWXIPHZQBAPD-UHFFFAOYSA-N 320.205 4.147 0 50 DIAA COc1ccc([C@H](C)NC(=O)Nc2cccc(Cl)c2)cc1 44845753 FVDVEINXVNSPTJ-NSHDSACASA-N 304.777 4.231 0 50 DIAA CCOc1ccc(CCCC(=O)N[C@@H](C)c2ccco2)cc1C 55413338 XXJGNIRVBQSYHA-HNNXBMFYSA-N 315.413 4.187 0 50 DIAA Cc1ccc(O[C@H](C)CN[C@H](C)c2nc3c(s2)CCC3)cc1 135028530 GMEWKOLCUYSVQV-ZIAGYGMSSA-N 316.470 4.058 0 50 DIAA Cc1nc(CN[C@@H](C)c2nc(C3CCCCC3)no2)sc1C 185228257 FRHKVLCIXATFCF-NSHDSACASA-N 320.462 4.041 0 50 DIAA CCC[C@@](C)(CC)C(=O)N[C@@H]1CCCOc2cc(F)ccc21 241693848 QIFZLKDRBGMGOU-CRAIPNDOSA-N 307.409 4.372 0 50 DIAA Cc1ccc(-c2noc([C@H](C)S[C@H]3CCO[C@H]3C)n2)cc1F 247248081 ZTHJVPNRICDCGC-MJVIPROJSA-N 322.405 4.156 0 50 DIAA Cc1nc(C2CC2)oc1C(=O)N1CCCC[C@H]2CCCC[C@@H]21 252527822 DLICUDJEIGAGDD-HIFRSBDPSA-N 302.418 4.045 0 50 DIAA O=[N+]([O-])c1ccc(C=Nc2ccc(Br)cc2)cc1 254616896 XFWKPZJJOUWIBB-UHFFFAOYSA-N 305.131 4.108 0 50 DIAA CC(C)c1ccc(CCN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)cc1 263511865 NPLUFCMIFDTJNH-OTWHNJEPSA-N 315.457 4.070 0 50 DIAA CC[C@H](NC[C@@H](O)c1cccc(F)c1)c1ccc(Cl)cc1 916994712 BHBIYVWUQKPBSN-DLBZAZTESA-N 307.796 4.253 0 50 DIAA CCCC[C@@H](c1cccnc1)N(C)Cc1c(C)nn(C)c1Cl 952872809 CQPYJBHXDOJOAZ-INIZCTEOSA-N 320.868 4.140 0 50 DIAA Cc1cc(Cl)ccc1-c1nccn1CC[C@H]1CCCOC1 1857695371 GUIAUZRUVXZTOV-CQSZACIVSA-N 304.821 4.329 0 50 DIAA O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)OCCO2 784754 LNVATLQYDZJBMZ-UHFFFAOYSA-N 324.163 4.017 0 50 DIAA Cc1ccc(CN2CCC(N(C)Cc3ccccc3)CC2)cc1 1167056 BEQIRSRJRBDQRI-UHFFFAOYSA-N 308.469 4.091 0 50 DIAA CC1(C)COC(CCCOc2ccc(Cl)cc2Cl)=N1 2498162 LDUZFZFIOBYSAQ-UHFFFAOYSA-N 302.201 4.360 0 50 DIAA CCCCC(=O)Nc1ccc(NCc2ccccc2OC)cc1 2836376 GTCCGJGMURPLMC-UHFFFAOYSA-N 312.413 4.436 0 50 DIAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc(-c2ccc(Cl)cc2)on1 3907659 WREMICFWYHPOKH-RYUDHWBXSA-N 318.804 4.398 0 50 DIAA Fc1c(F)c(F)c(SCCc2ccncc2)c(F)c1F 4982487 BBQOJLXVOFSJST-UHFFFAOYSA-N 305.271 4.112 0 50 DIAA CCCCn1c(=N)n(CCOc2ccc(C)cc2)c2ccccc21 19940146 WYSDYHBYVSQBCE-UHFFFAOYSA-N 323.440 4.110 0 50 DIAA Cc1ccc(Cl)c(OCCN2CCc3ccccc3C2)c1 20322424 CFVDXHSQQLTGMR-UHFFFAOYSA-N 301.817 4.086 0 50 DIAA CSc1ccccc1NC1CCN(Cc2ccccc2)CC1 23549865 PLIPTBJXLFPQPZ-UHFFFAOYSA-N 312.482 4.485 0 50 DIAA CC[C@@H](C)n1cc(C)c2c(C(=O)OC)cc(Br)cc21 169056961 AULOCTQDDGBISJ-SNVBAGLBSA-N 324.218 4.470 0 50 DIAA O=C(Nc1ccc2c(c1)C(=O)CCC2)c1ccc2ncccc2c1 177968175 RKVRZZVJOFTJNW-UHFFFAOYSA-N 316.360 4.006 0 50 DIAA Cc1cccc2c1OCC[C@H]2NC(=O)c1cc(C)n(C2CC2)c1C 191447548 VESQFSSRRQNOBY-GOSISDBHSA-N 324.424 4.002 0 50 DIAA CCCc1ccc(C(=O)Nc2ccc(CCCCO)cc2)cc1 225434521 VHYVOODIACQGCS-UHFFFAOYSA-N 311.425 4.206 0 50 DIAA CC(C)c1cc(CN(C)Cc2cncn2C2CCCCC2)no1 244601918 DUJVGFWEAITNNO-UHFFFAOYSA-N 316.449 4.132 0 50 DIAA C[C@H](NC(=O)N1C[C@H]2CC[C@H]1C2)c1ccc(-c2cccnc2)cc1 245358642 ZZZIYDDYQLELCB-DOXZYTNZSA-N 321.424 4.004 0 50 DIAA CN(Cc1cccc(C(=O)O)c1)[C@H]1CCC[C@H]1c1ccccc1 263433230 SWQZOINEPAMWLN-OALUTQOASA-N 309.409 4.153 0 50 DIAA Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccn2)c(F)c1 299785012 IPNMAFDVNZJAAN-KRWDZBQOSA-N 313.376 4.288 0 50 DIAA Fc1ccc(-c2cnc(SCCOCC(F)(F)F)o2)cc1 613169492 GWBRCKSVCQVQBV-UHFFFAOYSA-N 321.295 4.152 0 50 DIAA C[C@H](CN1CC2(CC(F)C2)C1)c1ccc(C(F)(F)F)cc1 656693518 IZWXCWMLQAVHCJ-LLVKDONJSA-N 301.327 4.243 0 50 DIAA CCCCc1ccc(CN2CCC[C@]3(CCC[C@H]3O)C2)cc1 1704338824 ZVBRGQYVYCGGRN-WOJBJXKFSA-N 301.474 4.156 0 50 DIAA CCOC(=O)c1cnc2ccccc2c1Nc1cccc(C)c1 98357 SJPVRYWSSFXIQJ-UHFFFAOYSA-N 306.365 4.464 0 50 DIAA CCOC(=O)c1cnc2ccccc2c1Nc1cccc(OC)c1 98380 RQMSMJIXBSVDSR-UHFFFAOYSA-N 322.364 4.164 0 50 DIAA O=Cc1cn(Cc2ccccc2)c2ccc(Br)cc12 107413 KGFVNFMTJQEBGX-UHFFFAOYSA-N 314.182 4.265 0 50 DIAA Cc1ccc(C(C)(C)C)c(OCC(=O)Nc2ccccc2F)c1 133544 AVENDPLBRLBSGI-UHFFFAOYSA-N 315.388 4.449 0 50 DIAA Cc1cccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c1 285360 ISQWFOHRMZOIGC-UHFFFAOYSA-N 316.356 4.445 0 50 DIAA Cc1cccc(NC(=O)COc2ccc3ccccc3c2)c1C 443432 BWVVRRIFTQKLIA-UHFFFAOYSA-N 305.377 4.474 0 50 DIAA O=C(c1ccnn1C(F)F)N(c1ccccc1)c1ccccc1 2793563 BWIDKGFTQOBBMI-UHFFFAOYSA-N 313.307 4.257 0 50 DIAA Cc1cc(-c2ccccc2)nc(SCC(=O)c2ccccc2)n1 2936279 RJQZOLRJWCFCCO-UHFFFAOYSA-N 320.417 4.427 0 50 DIAA CCCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 3000602 RYFXSDMYMUIWMI-UHFFFAOYSA-N 301.430 4.486 0 50 DIAA Cc1cc(C)cc(CS(=O)(=O)Cc2cc(C)cc(C)c2)c1 4566110 ODDUETJWOKMBQY-UHFFFAOYSA-N 302.439 4.035 0 50 DIAA Cc1ccc(CN2CC[C@@H](c3ccc4c(c3)OCO4)C2)cc1C 5018088 DRTYOXXPPQRSHF-GOSISDBHSA-N 309.409 4.022 0 50 DIAA C[C@H]1C[C@@H](C)CN(C(=O)Nc2cccc(C(F)(F)F)c2)C1 13320276 DEYMRBBKXAPZQS-PHIMTYICSA-N 300.324 4.215 0 50 DIAA Brc1ccccc1-c1noc(-c2ccccc2)n1 13897881 YNEFEUXUIWJXNR-UHFFFAOYSA-N 301.143 4.166 0 50 DIAA in-vitro CCCn1ccc(-c2cccc(-c3ccc(C(C)=O)cn3)c2)n1 20919859 WOJWEZHBFWPITL-UHFFFAOYSA-N 305.381 4.225 0 50 DIAA CC[C@@H](C)N(Cc1cccnc1)Cc1ccc(F)c(OC)c1F 55244947 HDXOOIOCIOFUKI-CYBMUJFWSA-N 320.383 4.169 0 50 DIAA CN1CCC(=C2c3ccccc3CC(=O)c3ccsc32)CC1 77312119 UCYPVYBPZVSJME-UHFFFAOYSA-N 309.434 4.014 0 50 DIAA in-vitro CC(C)c1noc([C@H]2CCCN2Cc2cc3ccccc3o2)n1 77428945 ATFHMXJGRAWMJK-OAHLLOKOSA-N 311.385 4.276 0 50 DIAA CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(Cl)nc21 146147188 ZHIMHIHAHRYXJY-UHFFFAOYSA-N 322.199 4.458 0 50 DIAA Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(Cl)cc1 215851588 XJFWCLYNTSVJIX-UHFFFAOYSA-N 304.180 4.428 0 50 DIAA O=C1CC[C@H](c2nc([C@@H]3CCC(F)(F)C3)no2)c2ccccc21 289281714 TYTXMRXLMNQONM-MFKMUULPSA-N 318.323 4.081 0 50 DIAA C[C@H]1[C@@H](c2ccccc2)C[C@H]1N[C@@H]1CCc2cc(O)ccc2C1 683723682 XJFRBXAURCMOPB-FCEUTRGCSA-N 307.437 4.031 0 50 DIAA CC[C@H](NC[C@H](O)c1ccccc1F)c1ccc(Cl)cc1 914573181 JAFZRKZFIZUMCX-IRXDYDNUSA-N 307.796 4.253 0 50 DIAA CO[C@@H]1CCC[C@]12CCCN(C(=O)Nc1cc(C)ccc1C)C2 1704302928 FCVQGBUCMMMKPS-IEBWSBKVSA-N 316.445 4.116 0 50 DIAA Cc1nc(NC(=O)c2cccnc2)cc(-c2ccccc2)c1C 1857717600 ZZLAFLXBQOLBRF-UHFFFAOYSA-N 303.365 4.013 0 50 DIAA C[C@H](NC(=O)C1CCCCC1)c1ccc(Br)cc1 306656 LWIDJBPCQANYDT-NSHDSACASA-N 310.235 4.207 0 50 DIAA Cc1cc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)no1 464653 JBAQLFBALAZIFB-GHRIWEEISA-N 304.349 4.162 0 50 DIAA Cc1ccccc1NC(=O)CCc1ccccc1Br 4542937 ZYGNMBQRVTUBSE-UHFFFAOYSA-N 318.214 4.329 0 50 DIAA Cc1cccc(C)c1NC(=O)c1ccc(CN2CCCC2)cc1 10326088 JGYYHIDQWALIHE-UHFFFAOYSA-N 308.425 4.152 0 50 DIAA CC[C@@H](C)CN1CCC[C@@H](c2[nH]ncc2-c2cccc(F)c2)C1 12241531 VPXALHNJSVVHHG-GDBMZVCRSA-N 315.436 4.441 0 50 DIAA C[C@H](NCc1cccc(Cl)c1Cl)[C@@H](O)c1ccccc1 20312692 YSZXGHITYXCDQV-MEDUHNTESA-N 310.224 4.205 0 50 DIAA CCC(C)(C)[C@@]1(C(C)(C)C)C(=O)N(C)C[C@H]1c1cccnc1 44124084 NCWYLZJHYGSCKP-HNAYVOBHSA-N 302.462 4.106 0 50 DIAA COc1ccc(-c2nc(Cn3cccn3)c(C)o2)c2ccccc12 67688921 WAHRZLUSDBQVHH-UHFFFAOYSA-N 319.364 4.057 0 50 DIAA CN(C)CCOC(c1ccccc1)(c1ccccc1)C(F)(F)F 96026540 AJCRTBWKMYDPPY-UHFFFAOYSA-N 323.358 4.071 0 50 DIAA COc1ccc(Cl)cc1-c1ccc(-c2nnc(C)o2)cc1 952976230 FBLIYTZZHRYPBG-UHFFFAOYSA-N 300.745 4.374 0 50 DIAA Cc1ccc2c(c1)c(-c1ccc(O)c(OC(F)(F)F)c1)nn2C 1772710905 XFFCMEZXSSSOQV-UHFFFAOYSA-N 322.286 4.153 0 50 DIAA Cc1ccc2[nH]c(CN[C@@H](c3ccncc3)C3CC3)cc2c1C 2325764736 RYEMKTRIKQRXQU-HXUWFJFHSA-N 305.425 4.421 0 50 DIAA Cc1ccc(NC(=O)c2c(N)sc3c2CC[C@@H](C)C3)cc1 127430 VUKMLSAEOJOBEU-LLVKDONJSA-N 300.427 4.016 0 50 DIAA C[C@@]12CC[C@@H]3[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]43C)(CC1=O)C2 265552 KFVUFODCZDRVSS-UPCYCFLOSA-N 318.457 4.443 0 50 DIAA biogenic Clc1ccc(-c2nnc3sc(-c4ccccc4)nn23)cc1 284284 LLMQBOYKIFBXMZ-UHFFFAOYSA-N 312.785 4.173 0 50 DIAA COc1ccc(NC(=O)Nc2ccccc2OC)c(Cl)c1 398807 DARUWHMVRABLGC-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA CCN(C(=O)c1cccc(NC(=O)C(C)C)c1)C1CCCCC1 465645 GQTBGOGCCJHBMU-UHFFFAOYSA-N 316.445 4.076 0 50 DIAA Cc1ccc(C(=O)CCNc2cccc(Br)c2)o1 2870343 ZROZAJTYIPAJPS-UHFFFAOYSA-N 308.175 4.035 0 50 DIAA CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1 2881443 IVXQTZNNVAVGMO-UHFFFAOYSA-N 311.381 4.162 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2ccc(OC(C)C)cc2)c1 2995762 ZGYCKAFKKDWXTR-UHFFFAOYSA-N 313.397 4.108 0 50 DIAA Cc1cc(O[C@H](C)c2nc(-c3cccnc3)no2)ccc1Cl 4869035 QPRYLJNNKJFJEL-LLVKDONJSA-N 315.760 4.233 0 50 DIAA C[C@@H]1C[C@@H](C)CN(CCOc2ccc(Cl)cc2Cl)C1 4906276 OJXUTEQKYARIAE-VXGBXAGGSA-N 302.245 4.350 0 50 DIAA Cc1ccc([C@@H](C)NC(=O)c2c(-c3ccccc3)noc2C)cc1 13327674 KZAWUNBFEWRAHI-CQSZACIVSA-N 320.392 4.449 0 50 DIAA Clc1ccc([C@@H]2CCCN(CCc3cccnc3)C2)cc1 19146008 SPPUSGMLRVVNLO-QGZVFWFLSA-N 300.833 4.157 0 50 DIAA O[C@@H](c1ccccc1)[C@H](NCc1ccccc1)c1ccccc1 19944864 KKJGAZRIFJEPKA-RTWAWAEBSA-N 303.405 4.251 0 50 DIAA in-vitro Cc1ccc2nc(C)c(C)c(C(=O)N3Cc4ccccc4C3)c2c1 95508242 NDBGGUSVHCHUOH-UHFFFAOYSA-N 316.404 4.316 0 50 DIAA O=C(NC1(c2nccs2)CCCC1)c1coc2ccccc12 116104907 HKNMKEDETQBGIW-UHFFFAOYSA-N 312.394 4.089 0 50 DIAA Cc1ccccc1C(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1 170618303 SNWFHJHDYOMPNQ-MRXNPFEDSA-N 320.348 4.173 0 50 DIAA C[C@H](NC(=S)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1 239025551 BTLFZBTVLJYAIR-CUINURIISA-N 302.487 4.036 0 50 DIAA CN(C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253596265 PGNZHBZWAAFCJR-IVECGHKRSA-N 317.517 4.240 0 50 DIAA CC(C)[C@H](Nc1ccc2nnc(C(C)(C)C)n2n1)c1ccccc1 302251112 AMLZKVDIUCWPPY-KRWDZBQOSA-N 323.444 4.231 0 50 DIAA CC(=O)Nc1ccc(N[C@@H](C)c2cnn(-c3ccccc3)c2)cc1 325328858 YRJXAKXCDOCIQB-AWEZNQCLSA-N 320.396 4.004 0 50 DIAA CC(C)C(=O)Nc1ccc(Oc2ncnc3ccsc23)cc1 342504373 DOUVRDNMAYRFFI-UHFFFAOYSA-N 313.382 4.078 0 50 DIAA FC(F)(F)C1CCC(NCc2cnn(-c3ccccc3)c2)CC1 378872113 QHWZNVCISVUBPC-UHFFFAOYSA-N 323.362 4.083 0 50 DIAA CCCC[C@H](NC(=O)CCc1ccc(F)cc1)c1cccnc1 822830893 DIIPASLKAYWQAS-SFHVURJKSA-N 314.404 4.201 0 50 DIAA Cc1cc(O)nc2ccc(NC(=O)[C@H](C)c3ccsc3)cc12 1470298758 LXXPHNBKRCSHQY-LLVKDONJSA-N 312.394 4.053 0 50 DIAA CN(CC[C@@H]1CCCCO1)c1nc2ccc(Cl)cc2s1 1506415092 VCNQAAKVPXKAHZ-LBPRGKRZSA-N 310.850 4.345 0 50 DIAA Nc1c(Br)cc(Br)c(Cl)c1Cl 159431 IPWGDMQXLGFBLC-UHFFFAOYSA-N 319.811 4.101 0 50 DIAA in-vitro CCCN(CCC)c1ncnc2c1cnn2-c1ccc(C)cc1C 426410 DGPIWVFUPWPPSX-UHFFFAOYSA-N 323.444 4.059 0 50 DIAA O=C(NCc1ccc(F)cc1)c1ccccc1-c1ccccc1 618276 JCWNRAARMBOLQO-UHFFFAOYSA-N 305.352 4.423 0 50 DIAA COc1ccc(OC(=O)Nc2cccc(C(F)(F)F)c2)cc1 2172706 GFXUHTFRZGLVOT-UHFFFAOYSA-N 311.259 4.325 0 50 DIAA C[C@@H](CC(=O)Nc1nc2c(s1)CCCC2)c1ccccc1 2818947 SQYQVPKVHQHXLJ-LBPRGKRZSA-N 300.427 4.154 0 50 DIAA CC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 4073713 LWPLXYPCRZFALK-UHFFFAOYSA-N 324.251 4.227 0 50 DIAA O=C(CCNc1ccc(OC(F)(F)Cl)cc1)c1ccco1 4622408 XATPPRWNEPWHRT-UHFFFAOYSA-N 315.703 4.132 0 50 DIAA CC[C@H](C)N1C(=O)S/C(=C/C(C)=C/c2ccccc2)C1=O 4845695 XZPFXOLNRBONQF-SFPCQZTCSA-N 301.411 4.468 0 50 DIAA Cc1cc(NC(=O)c2sc3cccc(F)c3c2Cl)no1 6826223 MCDXBOSWSCLPGC-UHFFFAOYSA-N 310.737 4.243 0 50 DIAA CCn1cc(C(=O)Cn2c(C)nc3ccccc32)c2ccccc21 10008958 OCTYYVVWSKQEBJ-UHFFFAOYSA-N 317.392 4.202 0 50 DIAA C[C@H]1CN(Cc2cccc3ncccc23)Cc2ccccc2O1 12165915 VLGOHBXCVHIQNX-HNNXBMFYSA-N 304.393 4.018 0 50 DIAA Oc1ccccc1-c1nc(NC2CCCC2)c2ccccc2n1 12475393 UDHONHOHLSXUMT-UHFFFAOYSA-N 305.381 4.357 0 50 DIAA O=C(Nc1ccc(Cl)cn1)c1cc(Cl)cc(Cl)c1 13327277 ZKEVCTVLDWNYLQ-UHFFFAOYSA-N 301.560 4.294 0 50 DIAA CC(C)=CCC[C@H](C)CN(CCN(C)C)Cc1ccccc1 22044960 YMEHPXXLAHOSLR-IBGZPJMESA-N 302.506 4.433 0 50 DIAA COc1cc(C(F)(F)F)cc(C(F)(F)F)c1Br 91692988 YXRADAZCEPPFKP-UHFFFAOYSA-N 323.030 4.495 0 50 DIAA in-vitro Clc1cc2c(c(CN3CC[C@@H]4CCCC[C@H]4C3)c1)OCOC2 252452927 ORDWTQMJVXHERZ-KBPBESRZSA-N 321.848 4.219 0 50 DIAA CCCCOc1ccc(C)cc1-c1ccc(-c2nccn2C)nn1 426420474 VPMBCMHWWDZSOJ-UHFFFAOYSA-N 322.412 4.031 0 50 DIAA CCCC[C@H](NC1CCC2(CCNCC2)CC1)c1cccnc1 952968176 KJGZNNAYMYNOBT-IBGZPJMESA-N 315.505 4.215 0 50 DIAA Cc1nnc(N2Cc3ccccc3[C@@H](c3cccs3)C2)s1 1875310651 XNFLSMFLYLWGAW-AWEZNQCLSA-N 313.451 4.060 0 50 DIAA C[C@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1cnco1 1875328986 WKYKZOYAGOBVIC-ZDUSSCGKSA-N 304.353 4.162 0 50 DIAA Cc1ccc2c(Cl)c(C(=O)NCc3ccncc3)sc2c1 68318 VRLHTXPDJADEPE-UHFFFAOYSA-N 316.813 4.188 0 50 DIAA FC(F)(F)/C(Br)=C(\Br)C(F)(F)F 2386516 AXAMFVOTWJBOCA-OWOJBTEDSA-N 321.840 4.112 0 50 DIAA O=C(Cc1c(Cl)cccc1Cl)Nc1ccc(Cl)cn1 2789154 VBURAYADUYEQIF-UHFFFAOYSA-N 315.587 4.223 0 50 DIAA CC[C@@H](C)C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 4840907 CPYDRYJSKNQKRB-CYBMUJFWSA-N 321.380 4.388 0 50 DIAA CCN(Cc1ccncc1)Cc1nc(-c2ccccc2C)oc1C 11820623 GCAPVIKDBSVIJW-UHFFFAOYSA-N 321.424 4.376 0 50 DIAA CCOc1ccc(-c2c[nH]c(-c3cccc(OC)c3OC)n2)cc1 65398206 BFBPKRVHTKFQBL-UHFFFAOYSA-N 324.380 4.160 0 50 DIAA CC(=O)Nc1cccc(-c2ncc(C(F)(F)F)cc2Cl)c1 67855976 IHHDDLTXEYYCAJ-UHFFFAOYSA-N 314.694 4.379 0 50 DIAA Nc1ncc(-c2ccc(-c3cc(F)cc4cccnc34)cc2)[nH]1 1506399342 MARNTWKRHBIMGZ-UHFFFAOYSA-N 304.328 4.013 0 50 DIAA Cc1cc(NC[C@@H]2CCCOC2)c2ccc(C(F)(F)F)cc2n1 1529171725 AICOZJMCFQTAMX-LBPRGKRZSA-N 324.346 4.401 0 50 DIAA COc1cnccc1[C@@H](C)Nc1cn(C)nc1C1CCCCC1 1875284811 OBDIMZATTWSDFP-CYBMUJFWSA-N 314.433 4.045 0 50 DIAA COc1ccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1 119738 JBDYZCHJHMDHBV-GFCCVEGCSA-N 319.788 4.063 0 50 DIAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccccc1F 129864 HVLBSYOGZMOZLN-LLVKDONJSA-N 307.752 4.194 0 50 DIAA CC(=O)c1cccc(NC(=O)c2ccc(OCC(C)C)cc2)c1 316218 ICBDOAVVNAJPFV-UHFFFAOYSA-N 311.381 4.176 0 50 DIAA O=C(Nc1ccc(Cl)cn1)c1ccc2c3c(cccc13)CC2 381861 HCYFTBPFYCTGFV-UHFFFAOYSA-N 308.768 4.239 0 50 DIAA COc1ccc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)cc1 454493 MYBVYKJVWNAYEF-UXBLZVDNSA-N 301.773 4.309 0 50 DIAA COc1ccccc1[C@@H]1Nc2c(C)cc(C)cc2-c2cc(C)nn21 818052 GPYXHIADJFPFMM-HXUWFJFHSA-N 319.408 4.456 0 50 DIAA O=C(CCc1ccccc1)Nc1nnc(C2CCCCC2)s1 1287627 IELGETFUBXUCPQ-UHFFFAOYSA-N 315.442 4.157 0 50 DIAA CC(=O)Nc1nc(C(c2ccccc2)c2ccccc2)cs1 4560142 SSOUISLFUIAYFH-UHFFFAOYSA-N 308.406 4.282 0 50 DIAA COCCNc1nc(-c2ccccc2)nc2c1oc1ccccc12 5163464 SKUKJWNHIWFAKK-UHFFFAOYSA-N 319.364 4.101 0 50 DIAA Cc1noc(C)c1C(=O)Nc1ccc(Oc2ccccc2)cc1 6509745 KMXRMXFOXRBKDS-UHFFFAOYSA-N 308.337 4.336 0 50 DIAA CCOc1ccccc1NC(=O)NCCCCc1ccccc1 15934226 RRDCUALUCWSDIR-UHFFFAOYSA-N 312.413 4.230 0 50 DIAA CCc1nc2ccccc2n1[C@H](CC)c1nc(C(C)(C)C)no1 20166314 SLGYNCSAJMUOJD-CYBMUJFWSA-N 312.417 4.279 0 50 DIAA O=Cc1cccc(OC(=O)C(c2ccccc2)c2ccccc2)c1 31975832 GIUNZWBFZALZLR-UHFFFAOYSA-N 316.356 4.237 0 50 DIAA C[C@H](C(=O)O)c1ccc(OCCc2ccccc2)c(Cl)c1 43191007 HFCVYKSQWVFTNQ-LBPRGKRZSA-N 304.773 4.150 0 50 DIAA CNc1ccc(-c2cccc([C@@H](C)N3CCCC3)c2)cc1C(=O)O 67805096 BQISTKLSJUAVJQ-CQSZACIVSA-N 324.424 4.250 0 50 DIAA Cc1n[nH]c(-c2nc(C3CC3)nn2C2CCCCC2)c1Cl 96138231 PALULAJFZJRLEC-UHFFFAOYSA-N 305.813 4.013 0 50 DIAA CN(C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253500222 ZSTQCIVAAMTXKR-CYQKWTRHSA-N 319.533 4.320 0 50 DIAA biogenic Cc1ccncc1[C@@H](C)NC(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1 653723703 IUSQKKOACKPNAK-UHOFOFEASA-N 314.816 4.024 0 50 DIAA Cc1cc(C[C@@H](C)N[C@@H](c2ccc(C)o2)C2CCCC2)n[nH]1 678807732 JGFNMTGGNACQEB-KZULUSFZSA-N 301.434 4.072 0 50 DIAA Fc1ccc2c(c1)[C@@H](Nc1cc(C(F)F)ncn1)CCS2 929084985 RAURFMULZJFESW-JTQLQIEISA-N 311.332 4.202 0 50 DIAA Cc1ccc(-c2nc(N3CCOCC3)cc3ccccc23)c(C)c1 1239810358 WLPOFIOHWHHLDD-UHFFFAOYSA-N 318.420 4.355 0 50 DIAA c1cc(-c2ccc(OC[C@H]3CCCO3)cc2)c2ccncc2c1 2325755196 HLLPOHYQEKQDCJ-GOSISDBHSA-N 305.377 4.460 0 50 DIAA C[C@H]1C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccc(Cl)cc1 34999 LTOSZYPQROLCCO-BXUZGUMPSA-N 306.789 4.094 0 50 DIAA CCc1cccc(CC)c1NC(=O)COc1ccc(C)cc1C 145188 RZAVZHNPLYSRMV-UHFFFAOYSA-N 311.425 4.446 0 50 DIAA CCOC(=O)c1oc2ccc(CNC(C)(C)C)c(Cl)c2c1C 296121 IMAPRFVWUNXVBD-UHFFFAOYSA-N 323.820 4.459 0 50 DIAA COc1ccccc1CC(=O)Nc1ccc(Cl)cc1Cl 434307 OGSIQJHXASPHJT-UHFFFAOYSA-N 310.180 4.183 0 50 DIAA O=C(/C=C/c1c(F)cccc1Cl)N1CCc2ccccc2C1 473269 HMEJDUDIQGBHEB-CMDGGOBGSA-N 315.775 4.077 0 50 DIAA COc1cc2c(C(=O)O)c(C)n(CC(C)C)c2c2ccccc12 553937 AZCUVGWVIFHFQJ-UHFFFAOYSA-N 311.381 4.466 0 50 DIAA C[C@@H](O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 2034934 LGVJAKQYPJSMHM-SNVBAGLBSA-N 324.302 4.403 0 50 DIAA CC[C@H](C)c1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 14255262 VZTVIMDAOGAXEP-AWEZNQCLSA-N 303.427 4.309 0 50 DIAA COC(=O)c1cncc(-c2cccc(OCc3ccccc3)c2)c1 16948053 QZTLIFICMFOUDY-UHFFFAOYSA-N 319.360 4.114 0 50 DIAA Cc1ccc(NC(=O)N2CCC[C@H]2c2c(C)noc2C)cc1C 33270524 RNMFOGSPACQHAX-INIZCTEOSA-N 313.401 4.277 0 50 DIAA CCC(=O)N1CCC[C@@H](CCc2ccccc2C(F)(F)F)C1 65462860 JEYAPLGRDCXROK-ZDUSSCGKSA-N 313.363 4.287 0 50 DIAA Cc1cc(C(=O)N2Cc3ccccc3C2)c2cccc(C)c2n1 82097311 YPXAUUSUJGUPIM-UHFFFAOYSA-N 302.377 4.008 0 50 DIAA Cc1cc(Cl)cc2nc(SCCCc3cnn(C)c3)oc12 170629796 GFNJOBCMZPMYEM-UHFFFAOYSA-N 321.833 4.248 0 50 DIAA Oc1cccc(Sc2nc(C(F)F)nc3ccccc23)c1 302133572 LJWVWWAPYSQXMF-UHFFFAOYSA-N 304.321 4.424 0 50 DIAA c1ccc([C@H]2OCC[C@@H]2CNCc2cncc3ccccc23)cc1 328645960 ZWDRRLVXADVYGR-WIYYLYMNSA-N 318.420 4.102 0 50 DIAA CCc1csc(CN[C@H](C)CCc2c[nH]c3ccccc23)n1 823542185 DXTFRKVXCALSHX-CYBMUJFWSA-N 313.470 4.298 0 50 DIAA COc1ccc2oc(C)c(C(=O)Nc3cccnc3C3CC3)c2c1 1333568938 OKWPNTJTGJTZTB-UHFFFAOYSA-N 322.364 4.275 0 50 DIAA Fc1cccc(Cl)c1-c1nccn1-c1cccc2c1CCO2 1772809586 YHNNIHBVGALZMG-UHFFFAOYSA-N 314.747 4.267 0 50 DIAA Cc1cc(Oc2cncc(C(C)(C)C)c2)nc(-c2cccnc2)n1 1875294804 NHCDMHKLSKRWKT-UHFFFAOYSA-N 320.396 4.332 0 50 DIAA O=C1C[C@H](C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1 310450 RJNONOQGKSPIJE-MRXNPFEDSA-N 323.392 4.044 0 50 DIAA COc1ccc(-c2n[nH]c(C)c2Oc2ccccc2F)c(O)c1 390699 HPGJXWDPVFAFHS-UHFFFAOYSA-N 314.316 4.031 0 50 DIAA O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1 438058 GMFPFCORNBJKPX-UHFFFAOYSA-N 313.360 4.482 0 50 DIAA O=C(Cc1ccc(Br)cc1)Nc1ccccc1Cl 457307 ZAWJBEHSIQKBGI-UHFFFAOYSA-N 324.605 4.284 0 50 DIAA Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 3982790 YSTAPDGDOHWKQR-CEWLAPEOSA-N 311.469 4.251 0 50 DIAA in-vivo Clc1ccc([C@H](Sc2ncn[nH]2)c2ccccc2)cc1 4535122 DKVZHYLLZHNTIL-CQSZACIVSA-N 301.802 4.340 0 50 DIAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1C(C)(C)O2 6048341 PWEUOFLDKCIULX-SFHVURJKSA-N 322.408 4.365 0 50 DIAA C1=CC[C@H](CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)CC1 23471785 SREOCUTYLOXMPK-SXLOBPIMSA-N 302.506 4.072 0 50 DIAA O=C(c1cccc(F)c1)N1CCC[C@@H]1c1ccccc1Cl 36620925 JHEOXUNIERIJJR-MRXNPFEDSA-N 303.764 4.456 0 50 DIAA O=C(c1ccn(C2CCCC2)n1)N1CCCC[C@H]2CCCC[C@H]21 252532866 FJCCQXHUKZSPCI-CRAIPNDOSA-N 315.461 4.183 0 50 DIAA CC(=O)c1ccc(C(=O)N2C[C@@H](C(C)(C)C)c3ccccc32)[nH]1 331585202 MHYHXOPHJLCCKZ-CQSZACIVSA-N 310.397 4.007 0 50 DIAA C[C@H](NC(=O)/C=C/c1ccn(C)c1)c1cccc2ccccc12 408514455 RBLRSTTXHZESCA-NKSUMMKUSA-N 304.393 4.069 0 50 DIAA O=C(Nc1ccccc1)[C@H]1C[C@@H]1c1ccc(Br)cc1 494984265 NGCIJWRNFUPBIV-CABCVRRESA-N 316.198 4.191 0 50 DIAA CC(C)N(C(=O)c1occ2c1CCC2)[C@H]1CCCc2cccnc21 606443437 BPLKINJSZJIGFW-KRWDZBQOSA-N 324.424 4.092 0 50 DIAA CCO[C@@H](c1noc(-c2nsc3ccccc23)n1)C(C)C 904130404 LYYZQVDVGFIMOP-CYBMUJFWSA-N 303.387 4.080 0 50 DIAA Cc1cc([C@H](C)NC[C@@H](CO)Cc2ccccc2C)c(C)s1 2325742200 KIHKPAIPESGLAI-RDJZCZTQSA-N 317.498 4.175 0 50 DIAA CCCC(=O)Nc1nc(-c2ccc(OC(C)C)cc2)cs1 151117 PQOAJYRAXQLLQX-UHFFFAOYSA-N 304.415 4.336 0 50 DIAA CCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccccc1 209642 CNZHSDPTVCLPRY-UHFFFAOYSA-N 319.364 4.064 0 50 DIAA COc1cccc(OC)c1OC(=O)Nc1ccc(SC)cc1 401874 NCBVHSJZFBFMBC-UHFFFAOYSA-N 319.382 4.037 0 50 DIAA OCc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 470957 HAUIQJADWOTAIL-UHFFFAOYSA-N 306.192 4.489 0 50 DIAA CC(=O)OC[C@@]12CO[C@H](c3ccccc3)[C@@H](C(C)=C[C@@H]1C)[C@@H]2C 519032 VCHXOWGOUYSRMD-TYIJSKFUSA-N 314.425 4.156 0 50 DIAA biogenic Cc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c(C)c1 588437 UPHLNLHLBWPPRP-UHFFFAOYSA-N 310.397 4.150 0 50 DIAA Cc1nc(Cl)c(C(=O)Nc2cccc(F)c2)c(C)c1Cl 1079418 PTVCEVZPEVJFJM-UHFFFAOYSA-N 313.159 4.397 0 50 DIAA O=C(C[C@H](c1cccs1)[C@H]1CCCCC1=O)c1ccco1 1473373 LADJMFXETZURBR-OLZOCXBDSA-N 302.395 4.457 0 50 DIAA O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12 2762572 ICWNOBSCRGICIJ-UHFFFAOYSA-N 320.348 4.255 0 50 DIAA Cc1ccc(COc2ccccc2CNCc2cccnc2)cc1 4999702 YCEHVLPJYTYAAM-UHFFFAOYSA-N 318.420 4.259 0 50 DIAA COCc1ccc(C(=O)Nc2cc(C)nc3c(C)cc(C)cc23)o1 12421893 PMBONLFRXBXSNK-UHFFFAOYSA-N 324.380 4.152 0 50 DIAA CCN(CC)c1ncccc1CNCc1[nH]c2ccccc2c1C 15078901 YLYXQZUZSSJXMY-UHFFFAOYSA-N 322.456 4.007 0 50 DIAA COc1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1C 25539485 UQYZQXAENOKKPG-CSKARUKUSA-N 301.773 4.309 0 50 DIAA C[C@@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O 45068781 GBXAZGMVVOKMOU-LBPRGKRZSA-N 304.773 4.182 0 50 DIAA CCc1ccc([C@H]2CC(=O)Nc3c2cnn3C2CCCC2)cc1 72117433 FMDSEVFAKZKZRH-MRXNPFEDSA-N 309.413 4.035 0 50 DIAA O=C(c1ncoc1C1CC1)N1CCC(CCc2ccccc2)CC1 82133627 QFJILCAJBVTEGY-UHFFFAOYSA-N 324.424 4.037 0 50 DIAA CC(C)(C)c1ccc(CCCc2nc([C@H]3CCOC3)no2)cc1 96131132 NLTWJEOAYBAUGT-HNNXBMFYSA-N 314.429 4.046 0 50 DIAA CC(C)c1nc(/C=C/c2cc(Cl)cs2)ncc1C(=O)O 195338337 AJVCQALUFDTTDV-ONEGZZNKSA-N 308.790 4.184 0 50 DIAA CSc1ccc(C(=O)N2CC[C@H]2c2ccc(F)cc2)cc1 223633850 JNNINDDKFMLONO-INIZCTEOSA-N 301.386 4.135 0 50 DIAA CN(C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 253596266 PGNZHBZWAAFCJR-MTPZLDIWSA-N 317.517 4.240 0 50 DIAA Fc1cc(-c2ccc(N3CCCCCC3)nn2)c2ncccc2c1 426739699 IBVOAMKSRQUAEB-UHFFFAOYSA-N 322.387 4.211 0 50 DIAA C[C@@H](O)CCCN[C@@H](c1ccccc1)c1cccc2[nH]ccc12 888099002 SJIQGJHOZUKECF-QRWLVFNGSA-N 308.425 4.008 0 50 DIAA O=C(Nc1cccc(Oc2ccccc2)n1)N1[C@H]2C=CC[C@H]1CC2 934427396 MGHOKKPJGSJSGL-GJZGRUSLSA-N 321.380 4.199 0 50 DIAA CCCOc1c(Cl)cccc1NC(=O)c1ccn(C(C)C)n1 952969900 QQGRSUXKLFOPMI-UHFFFAOYSA-N 321.808 4.159 0 50 DIAA CCCSCc1nnc2sc(-c3ccc(Cl)cc3)nn12 1772491428 QEEVIJVWJOPHQY-UHFFFAOYSA-N 324.862 4.149 0 50 DIAA C=CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 1772718343 ZNJIGYRNMSPQKV-UHFFFAOYSA-N 308.259 4.017 0 50 DIAA Clc1cnccc1-c1noc([C@@H]2C[C@@]23CCc2ccccc23)n1 2325762168 JCRHYPQMMOPAEG-KBXCAEBGSA-N 323.783 4.157 0 50 DIAA CNCCCCN[C@@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840589 HIVXCSHMOAIXTO-CZUORRHYSA-N 315.288 4.219 0 50 DIAA COc1ccc(C)cc1NC(=O)c1ccccc1Br 209677 WFCAQDVRKLXVET-UHFFFAOYSA-N 320.186 4.018 0 50 DIAA C[C@@H](NC(=O)c1ccccc1F)c1ccc(Br)cc1 311944 WLZMYANZEVRVNW-SNVBAGLBSA-N 322.177 4.079 0 50 DIAA Cc1ccc(C)c(OCC(=O)Nc2cc(Cl)ccc2C)c1 363435 HHWPYKQCLZPZMD-UHFFFAOYSA-N 303.789 4.283 0 50 DIAA S=C(NCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 448283 NHEIEGSKEBYDFD-UHFFFAOYSA-N 311.237 4.480 0 50 DIAA O=C(Nc1ccc(Cl)cn1)Nc1ccccc1C(F)(F)F 611634 GRLKHOUNRFVCKT-UHFFFAOYSA-N 315.682 4.398 0 50 DIAA CC(C)c1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1 1021571 FEWVXAXUJHNMPA-FMIVXFBMSA-N 305.421 4.408 0 50 DIAA Cc1c(C(=O)NCCc2ccc(Cl)cc2)oc2ccccc12 1055591 PJYWCMLSOINPOJ-UHFFFAOYSA-N 313.784 4.367 0 50 DIAA COc1cccc(CSc2nc3ccccc3cc2C=O)c1 1394778 JJUNZYHVXKDSPW-UHFFFAOYSA-N 309.390 4.348 0 50 DIAA COc1ccc(C)cc1NC(=O)CCCOc1cccc(C)c1 1777380 MVNHIATVOHGJSN-UHFFFAOYSA-N 313.397 4.110 0 50 DIAA CCOc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)cc1 2762945 ZTLQXNGSHVJYNL-UHFFFAOYSA-N 304.415 4.092 0 50 DIAA COc1ccc(-c2noc([C@H](C)Oc3cccc(C)c3)n2)cc1 6697064 JYDLYSZTZDAEEM-ZDUSSCGKSA-N 310.353 4.194 0 50 DIAA CCN(Cc1ccncc1)C(=O)c1ccc(Cl)c(Cl)c1 6715800 ZBAHFYHNKXIBLF-UHFFFAOYSA-N 309.196 4.051 0 50 DIAA Cc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1Cl 9882414 DLSTWLXSYGXQBG-UHFFFAOYSA-N 318.760 4.064 0 50 DIAA Fc1ccc(N2CCN(Cc3ccc4cccccc3-4)CC2)cc1 54960011 BXKQLJOEYHJHSH-UHFFFAOYSA-N 320.411 4.253 0 50 DIAA Cc1ccc(-c2ccnc(N[C@@H]3C[C@H]3c3ccccc3)n2)c(C)n1 71767753 IPDVIWCEQJBFDH-PKOBYXMFSA-N 316.408 4.123 0 50 DIAA Fc1cccc(COc2ccc(CNCc3ccncc3)cc2)c1 73051262 WDIAOLCNZFOJBO-UHFFFAOYSA-N 322.383 4.090 0 50 DIAA COc1ccc(-c2ccc([C@@H](C)N3CCCC3)cc2)cc1CO 96136554 BLTYHOAJOYKDEK-OAHLLOKOSA-N 311.425 4.011 0 50 DIAA Cc1ccc(-c2ccc(C(=O)Nc3ccc(O)cc3F)s2)o1 124444256 LWPONRSZWWUNQM-UHFFFAOYSA-N 317.341 4.414 0 50 DIAA CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@@H]2CCCC(F)(F)C2)n1 328586284 OZRREXUFGCAITM-WOPDTQHZSA-N 314.376 4.281 0 50 DIAA FC(F)(F)[C@H]1C2CCC(CC2)[C@@H]1c1nc(-c2ccncc2)no1 333642582 XOAZSJDTDRJYRM-HFCHRNICSA-N 323.318 4.214 0 50 DIAA CCN(Cc1c[nH]c2ccccc12)C(=O)[C@H](C)c1cccc(O)c1 935567783 OUAMCWKYWRXYCA-CQSZACIVSA-N 322.408 4.026 0 50 DIAA COc1ccccc1N(C)C(=O)c1cc2ccsc2s1 1875341903 NKCGDXWJVYVTDS-UHFFFAOYSA-N 303.408 4.248 0 50 DIAA Cc1sc2ncnc(SCC(=O)c3cccs3)c2c1C 90255 AORGNQYBQYBVCN-UHFFFAOYSA-N 320.464 4.345 0 50 DIAA aggregator COc1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2)c1 143210 PRHSVHKQIBEKCS-UHFFFAOYSA-N 306.749 4.001 0 50 DIAA O=C(O)c1sccc1OCc1cccc(C(F)(F)F)c1 169910 HIBKNVBSSMQCEE-UHFFFAOYSA-N 302.273 4.044 0 50 DIAA O=C(Nc1cccc2ncccc12)c1csc2c1CCCC2 194907 VKJWLSVSDSWCIN-UHFFFAOYSA-N 308.406 4.427 0 50 DIAA O=C(N1N=CC[C@H]1c1ccccc1)C12CC3CC(CC(C3)C1)C2 4546525 ALUUBIDJFWILGW-LMFLDHGRSA-N 308.425 4.162 0 50 DIAA Cc1ccc(C)c(NC(=S)NC(=O)c2ccccc2Cl)c1 4620786 NDYRTHVONQFJAS-UHFFFAOYSA-N 318.829 4.084 0 50 DIAA CCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2cc1O 6519567 CAMSHXAQAUZTCI-UHFFFAOYSA-N 314.312 4.301 0 50 DIAA CC(C)Cc1cn[nH]c1[C@@H]1CCCN(Cc2ccccc2F)C1 19792507 HRXCKJQKTGGVOT-MRXNPFEDSA-N 315.436 4.127 0 50 DIAA CC[C@H](C)CN1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 43071791 VPXALHNJSVVHHG-HOCLYGCPSA-N 315.436 4.441 0 50 DIAA CCc1ccc(C(=O)Nc2cccc(CN3CCCC3)c2)s1 47452388 SABALQQDJSFCSS-UHFFFAOYSA-N 314.454 4.159 0 50 DIAA CC(C)Oc1cccc(CN[C@@H]2CCOC3(CCCC3)C2)c1 136699949 RMPZRDRENLPKBK-QGZVFWFLSA-N 303.446 4.055 0 50 DIAA Cc1nccnc1[C@@H](C)N[C@H](C)c1oc2ccc(F)cc2c1C 241447026 NQPBLLCMERHWRJ-CHWSQXEVSA-N 313.376 4.391 0 50 DIAA Cc1ncsc1C(=O)Nc1cc(Cl)c(Cl)cc1F 252495225 ONZACNBJLSHGIF-UHFFFAOYSA-N 305.161 4.150 0 50 DIAA Fc1cc(Br)cc(C(F)(F)F)c1Br 263624500 RAYBZDBWYZMWKK-UHFFFAOYSA-N 321.893 4.370 0 50 DIAA COC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1 520747549 FAKHAPAXGSGYKL-UHFFFAOYSA-N 302.273 4.100 0 50 DIAA N[C@@H]1[C@H]2CC[C@@H]1CN(Cc1cccc3c1sc1ccccc13)C2 885938888 FRZUFMDSVQZLNE-BDQBCWGISA-N 322.477 4.224 0 50 DIAA O=C(Nc1ccc2ncccc2c1)c1cc(CC2CCC2)c[nH]1 1875347203 KPZALOHVJYVSHC-UHFFFAOYSA-N 305.381 4.158 0 50 DIAA CC(=O)Nc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1 267560 XFXGUUHXXQFRSA-UHFFFAOYSA-N 320.179 4.495 0 50 DIAA CCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 315219 XNKPRSLFBRVBIB-UHFFFAOYSA-N 316.451 4.176 0 50 DIAA O=C(CCc1ccccc1)Nc1nc(-c2ccccc2)cs1 369323 USOKHTPKNMBBRG-UHFFFAOYSA-N 308.406 4.381 0 50 DIAA COc1ccc(NC(=S)Nc2ccc(Cl)cc2C)cc1 619181 DHKDESINLHJYEW-UHFFFAOYSA-N 306.818 4.466 0 50 DIAA O=C(CCc1ccccc1)Nc1ncc(Cc2ccccc2)s1 1052567 AHVJYFBQRBABGZ-UHFFFAOYSA-N 322.433 4.305 0 50 DIAA Cc1ccccc1O[C@H](C)C(=O)Nc1cccc(C(F)(F)F)c1 1065113 IMTCCLIUMKZZPR-GFCCVEGCSA-N 323.314 4.420 0 50 DIAA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(C)(C)C)cc1 1137739 JFPNANIUHPQFEB-UHFFFAOYSA-N 310.397 4.232 0 50 DIAA C[C@@]12CCc3ccccc3[C@@]1(C)N(Cc1ccccc1)C(=O)O2 4654055 JLRBDLSMFZOAJI-WOJBJXKFSA-N 307.393 4.259 0 50 DIAA Cc1noc(C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 6787549 JEBNVDFOXUYODY-UHFFFAOYSA-N 318.682 4.216 0 50 DIAA O=C(c1ccoc1)N1CCC[C@H](CCc2c(F)cccc2F)C1 12703383 NLVZFKVNWOKUJM-CYBMUJFWSA-N 319.351 4.043 0 50 DIAA O=C1C[C@@H](c2ccccc2)Cc2nc(Nc3ccccc3)ncc21 20101842 JBICVQRAHFVJBS-HNNXBMFYSA-N 315.376 4.133 0 50 DIAA Cc1nc2cc(NC(=O)N3CCC[C@H]3c3ccco3)ccc2o1 158139802 GSDQVFTUFFDHOK-AWEZNQCLSA-N 311.341 4.098 0 50 DIAA CCC(CC)n1nc(C)cc1C(=O)N1CCC[C@H]1C1CCCC1 179933586 TXYPLCIETRQINB-KRWDZBQOSA-N 317.477 4.347 0 50 DIAA Cc1ccc(S(=O)(=O)Oc2cccc3ccccc23)cc1C 196532069 NWINTAVUVXLXJP-UHFFFAOYSA-N 312.390 4.224 0 50 DIAA Fc1cccc(Nc2ncc(-c3ccc4ncoc4c3)cn2)c1 1875342275 IDPDIOSEFYRSIX-UHFFFAOYSA-N 306.300 4.168 0 50 DIAA C[C@@H]1CN(C2CC2)CCN1Cc1cccc(Oc2ccccc2)c1 2356152398 HIVFPWTZJHUPTI-QGZVFWFLSA-N 322.452 4.147 0 50 DIAA