smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Brc1ccc(-c2cc(-c3ccccc3)no2)cc1 362688 ZOBQWQDCDGXWAE-UHFFFAOYSA-N 300.155 4.771 0 40 DJAB COc1ccc2nc(CC(C)C)c3c(c2c1)-c1ccccc1C3=O 1579705 MLEOFCGEPUHAJW-UHFFFAOYSA-N 317.388 4.653 0 40 DJAB COc1cc2ccccc2cc1C(=O)Nc1cccc(SC)c1 3561839 MDTMDCPMCZDUTG-UHFFFAOYSA-N 323.417 4.823 0 40 DJAB c1ccc([C@H]2C3=C(CCCC3)N3CCO[C@@]34CCCC[C@@H]24)cc1 4027512 BERGZMFIKZYZDE-SESVDKBCSA-N 309.453 4.831 0 40 DJAB biogenic Cc1ccc2c(c1)SCc1ccccc1[C@@]2(O)c1ccccc1 4128478 WRLOSNNRDOBKER-NRFANRHFSA-N 318.441 4.885 0 40 DJAB CCC[C@@]1(O)C[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@@H]1C 4992027 WIWFYRAALDRLRH-KVJIRVJXSA-N 323.480 4.972 0 40 DJAB Cc1[nH]c2ccccc2c1-c1csc(NCc2ccco2)n1 6651503 KJEZMUFXVBGYOO-UHFFFAOYSA-N 309.394 4.805 0 40 DJAB CN(Cc1ccc(F)cc1)C(=O)c1ccc(-c2ccccc2)cc1 6999990 IKEFWTMIZJMNHF-UHFFFAOYSA-N 319.379 4.765 0 40 DJAB O=C(c1cc2ccccc2o1)N1CCCSc2ccccc21 7717601 IZMVNWQSSGSZGN-UHFFFAOYSA-N 309.390 4.575 0 40 DJAB CC[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 8552584 NVYBDSYHTNOJSQ-ZPAWYTMASA-N 314.469 4.692 0 40 DJAB biogenic CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC 11612752 FTBJKONNNSKOLX-QHOCJJNXSA-N 316.485 4.659 0 40 DJAB biogenic CC(C)CC[C@@H](C)NC(=O)c1ncc(Cl)c(Cl)c1Cl 12942115 JMVIJRWNWQIBDV-MRVPVSSYSA-N 323.651 4.596 0 40 DJAB CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(C)cc1 12997399 QXYIUOZEIABKJV-KBOKABMXSA-N 311.450 4.606 0 40 DJAB Cc1nnc(SCc2cccc(Cl)c2)n1-c1ccccc1 13881688 GNMZNQNMAGKRLC-UHFFFAOYSA-N 315.829 4.521 0 40 DJAB O=C(C[C@H]1C=CCC1)Nc1ccc(-c2nc3ccccc3o2)cc1 21531160 CHLLSYBYBGGKHS-AWEZNQCLSA-N 318.376 4.790 0 40 DJAB CC(C)c1ccc(S[C@H](C)C(=O)NCc2cccs2)cc1 27684348 KZNUOFYQFRAPBP-CYBMUJFWSA-N 319.495 4.669 0 40 DJAB CSc1cccc(NC(=O)C2(c3ccccc3)CCCC2)c1 29206819 DSLJNBWKXPFCHB-UHFFFAOYSA-N 311.450 4.859 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1 32117094 CVBHLGWVXZHIND-UHFFFAOYSA-N 321.207 4.584 0 40 DJAB Fc1ccc(/C=C2/CCC[C@H]3C2=NN[C@@H]3c2ccc(F)cc2)cc1 33906402 MYPOZLOTBKKEHR-QOZZVNKNSA-N 324.374 4.849 0 40 DJAB O=C(CCc1c(Cl)cccc1Cl)N1CCc2ccccc21 225354363 SZLNTSOEBNVHAJ-UHFFFAOYSA-N 320.219 4.515 0 40 DJAB Fc1ccccc1-c1n[nH]cc1/C=C/c1nc2ccccc2o1 531038864 DCXSJEGWYXCOKM-MDZDMXLPSA-N 305.312 4.527 0 40 DJAB COc1ccc(C(=O)CCc2ccccc2)cc1C(F)(F)F 575360396 HCQSAUDNRVZVTM-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB Cc1ccc(C(=O)CSc2nc3ccccc3s2)cc1C 579118 BDKKUZQFLOYDOO-UHFFFAOYSA-N 313.447 4.888 0 40 DJAB CC(C)CCNC(=S)Nc1ccc(Oc2ccccc2)cc1 1410861 BTSHHZVIWUHBFW-UHFFFAOYSA-N 314.454 4.811 0 40 DJAB Clc1ccc2c(NCCCNC3CCCCC3)ccnc2c1 1596768 BEDDWNMGYOHYNU-UHFFFAOYSA-N 317.864 4.613 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(Cl)cc1 1904179 CVYWCSWOZJSKMM-WEVVVXLNSA-N 306.192 4.954 0 40 DJAB CSc1cccc(NC(=O)c2cc(C)nc3ccccc23)c1 2726360 AJAHSKHVJZOKJZ-UHFFFAOYSA-N 308.406 4.517 0 40 DJAB Cc1cccc2c1[C@@H]1c3c(C)cccc3[C@@H](CC(=O)O)C[C@@H]1CC2 5742926 XWLULYBRJARUIE-GSHUGGBRSA-N 320.432 4.960 0 40 DJAB O=C(NCc1ccccc1)c1ccc(-c2cccc(Cl)c2)o1 6885188 FFKBOEHARAFIBP-UHFFFAOYSA-N 311.768 4.530 0 40 DJAB COC[C@@H](C)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 7763384 VLGITKCICLVWST-CQSZACIVSA-N 324.449 4.924 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(F)cc(F)c1 8377480 GQQKRAVZDMELGH-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C)cc1C 8492442 KTPKQDNANHEEFN-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB Cc1ccc(CCC(=O)Nc2cccc(Cl)c2Cl)cc1 10338976 WTZBAGMMJSQJHG-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB Clc1ccc(CSc2nnc(-c3cccs3)o2)cc1 12248896 MIHGTULCTKFFAM-UHFFFAOYSA-N 308.815 4.744 0 40 DJAB C[C@@H](N[C@H](C)c1ccc2ccccc2c1)C(=O)Nc1ccccc1 12877951 UVGMZSZZUWAPHC-HZPDHXFCSA-N 318.420 4.518 0 40 DJAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCO1 14904065 HKZWMSPWKAUXGZ-LXUBCWKISA-N 316.485 4.757 0 40 DJAB biogenic Cc1c2c(c(C)n1-c1ccccc1)[C@@]1(CCCC[C@H]1C)NCC2 15525259 VPMXRBXAQBXEOI-VFNWGFHPSA-N 308.469 4.645 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)c(C)c1 30853471 SKHLILSHZXKEPP-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB COc1ccc(NC(=O)Nc2ccccc2Cl)cc1Cl 43468479 DEJYNLWVUPTFPC-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB C[C@H]1CCN(C(=O)c2ccc(Cl)nc2Cl)c2ccccc21 60245825 AOEQBQLYKUBAFP-JTQLQIEISA-N 321.207 4.542 0 40 DJAB CCOC(=O)c1cccc(Nc2ccnc3c(CC)cccc23)c1 64874803 VXFRRKDNLNOELM-UHFFFAOYSA-N 320.392 4.718 0 40 DJAB CC1=Nc2c(c(O)nn2C(C)C)[C@H](c2ccc(Cl)cc2)S1 71287416 KYJMHDCTKWUHLI-ZDUSSCGKSA-N 321.833 4.709 0 40 DJAB CC[C@H](CCSc1ccccc1)NC(=O)c1ccc(C)cc1 80344777 DPPAKNXIJOOMTE-QGZVFWFLSA-N 313.466 4.686 0 40 DJAB Cc1cn(-c2ccc(Br)cc2F)c2ccccc12 95915736 XNHOLTZAQMWZFI-UHFFFAOYSA-N 304.162 4.841 0 40 DJAB Nc1ccc2nc(C(c3ccccc3)c3ccccc3)oc2c1 100891366 PGKOWXRLYOBVOE-UHFFFAOYSA-N 300.361 4.590 0 40 DJAB CCCCn1c(C)c(CNC)c2cc(O[C@@H](C)CC)ccc21 223760904 PGTQUZOOFVWVEA-AWEZNQCLSA-N 302.462 4.647 0 40 DJAB Cc1cccc(C[C@@H](Oc2ccc3ccccc3c2)C(=O)O)c1C 225023671 FZEGPMUGQPBCLH-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB CC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 94253 LQIKMZRBUIIRTO-OAHLLOKOSA-N 307.315 4.838 0 40 DJAB FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1 343950 BOVYLWQUFXHVPU-UHFFFAOYSA-N 315.298 4.906 0 40 DJAB Cc1cc(C)cc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)c1 559760 QCDUNCCBFFMMHE-UHFFFAOYSA-N 322.452 4.792 0 40 DJAB Cc1cc(-c2ccccc2)nc(Nc2cc3ccccc3[nH]2)n1 1627630 KDBFWRRBGLHYKD-UHFFFAOYSA-N 300.365 4.677 0 40 DJAB Cc1ccccc1CSc1nnc2cc(C)c3ccccc3n12 1924355 FGRMGUAOQKIJAT-UHFFFAOYSA-N 319.433 4.792 0 40 DJAB COc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1Cl 1986225 SJGRYAAOXJRBJF-RUDMXATFSA-N 322.191 4.654 0 40 DJAB Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 2785562 MRMVJAIBJAZGLY-NWDGAFQWSA-N 315.726 4.505 0 40 DJAB CCCC[C@@H](CC)C(=O)N1CCC(Cc2ccccc2)CC1 5466538 FKRJESBCWRUBHZ-LJQANCHMSA-N 301.474 4.684 0 40 DJAB Clc1ccccc1Sc1ncnc2sc3c(c12)CCC3 5517492 ZAMGPBWBNQXAAA-UHFFFAOYSA-N 318.854 4.985 0 40 DJAB CCOc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1 5558824 TYHBOEWHVADPDR-UHFFFAOYSA-N 310.180 4.644 0 40 DJAB CSc1ccccc1NC(=O)[C@H](C)Sc1ccccc1 6454510 ASTJMJKJNBTDGP-LBPRGKRZSA-N 303.452 4.528 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(C)cc(C)c1 19934483 ORGYJUFUTFXEHK-IBGZPJMESA-N 311.425 4.716 0 40 DJAB Cc1nc2ccccc2n1C(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C 26964815 JTIWJAYMDDYRDS-YGRLFVJLSA-N 323.223 4.576 0 40 DJAB O=C(c1ccccc1)N(Cc1cccc(Cl)c1)c1ccccn1 27580176 NQIPPJPNSNAFPV-UHFFFAOYSA-N 322.795 4.582 0 40 DJAB COc1ccccc1N[C@@H](C)c1nc2ccccc2n1C(F)F 40086326 SIYLWKHALKKMQE-NSHDSACASA-N 317.339 4.613 0 40 DJAB CCOC(=O)CCCC(=O)c1c(C)cc(C(C)(C)C)cc1C 43214437 RGVNYQPPMMIDTK-UHFFFAOYSA-N 304.430 4.517 0 40 DJAB OC1=Nc2ccsc2[C@H](c2ccc(F)c(F)c2F)SC1 71282652 LOIHDTKDPCFXMR-LBPRGKRZSA-N 315.341 4.590 0 40 DJAB Cc1ccc(F)cc1NC(=S)Nc1ccc(Cl)cc1F 71761598 RPQZTIRWRLCURX-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB O=C(Nc1ccccc1F)N1CCC[C@H]1/C=C/c1ccccc1 95468420 SAUQPNTUSIRASO-DBTPVHCXSA-N 310.372 4.535 0 40 DJAB Cc1ccc([C@H](N[C@@H](C)Cc2ccncc2)c2ccccc2)cc1 97032857 MWNSIEGCNOEALZ-PGRDOPGGSA-N 316.448 4.700 0 40 DJAB Cc1noc2c1[C@H](c1ccsc1)C1=C(O)CC(C)(C)CC1=N2 102736875 RFEACGMCLNECHW-AWEZNQCLSA-N 314.410 4.895 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2ccc(C)cc2C(C)=CC1(C)C 223225610 FOQPHMFZJNQLMV-GOSISDBHSA-N 315.457 4.729 0 40 DJAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OC2CCCC2)cc1 225617655 MIZKWNVRPGAXDB-LJQANCHMSA-N 319.445 4.542 0 40 DJAB Fc1cc(-c2ccncc2)ccc1CN1CCc2ccsc2C1 539834779 LURBHWAXZVFZQR-UHFFFAOYSA-N 324.424 4.508 0 40 DJAB Cc1nc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc1C 375374 BBKBMDZGJJNABD-DHZHZOJOSA-N 314.454 4.709 0 40 DJAB O=C(Nc1c(F)cccc1F)c1ccc(Cl)cc1Cl 563083 DKASDKMPCIJEOI-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCCC/C(=C(\C(=O)O)c1ccccc1)c1ccccc1C(=O)O 1736756 ZKDDTNQBWNROLU-FBMGVBCBSA-N 324.376 4.570 0 40 DJAB Cc1cc(C)cc(NC(=O)c2c(-c3ccccc3)noc2C)c1 2740174 KOTLOBSIBZYETA-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Cc1ccc2nc(-c3nnc(-c4ccccc4Cl)o3)ccc2c1 2786363 BRMNXMADKLWEDO-UHFFFAOYSA-N 321.767 4.914 0 40 DJAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3CC(C)C)cc1 5157788 VCVFBCJHCOXUHC-PZJWPPBQSA-N 320.436 4.911 0 40 DJAB Oc1ccc(CSc2ccc3ccccc3n2)c2cccnc12 8436605 BYJCDYYVUIEDDE-UHFFFAOYSA-N 318.401 4.781 0 40 DJAB Cc1cccc(C)c1Nc1ccc(Br)cc1C=O 8703718 LBMOIQGACRLDRH-UHFFFAOYSA-N 304.187 4.622 0 40 DJAB O=C(N[C@H](c1ccccc1)c1cc2ccccc2o1)C1CCCC1 9335967 HGHGZQFYSUQMSJ-HXUWFJFHSA-N 319.404 4.829 0 40 DJAB Cc1cc2cc(CNCCc3ccccc3)c(Cl)nc2cc1C 13535444 PDRDGJSUOHOXRD-UHFFFAOYSA-N 324.855 4.837 0 40 DJAB CC(C)CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 13942296 AWESBNRUJRBXHS-FQEVSTJZSA-N 318.420 4.759 0 40 DJAB CCCc1cc(NCCC(C)C)n2ncc(-c3ccccc3)c2n1 23114898 XWFHSIDOGWHLGB-UHFFFAOYSA-N 322.456 4.807 0 40 DJAB O=C(Nc1ccccc1Cl)N1CCC[C@@H]1c1ccccc1F 36620604 ZYJCPVRFJRBCLY-MRXNPFEDSA-N 318.779 4.848 0 40 DJAB C[C@H]1CCN(C(=O)[C@@H]2CC=CCC2)c2cc(Cl)ccc2S1 48343623 MCXGBEOWCIZLSV-QWHCGFSZSA-N 321.873 4.914 0 40 DJAB Cc1cn2c(/C=C/c3nc4ccccc4s3)c(C)nc2s1 58452805 HPHJOOZLODXABK-BQYQJAHWSA-N 311.435 4.793 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2cccc3ccccc23)cc1C 64982603 VTWNDOQKEZFYDG-INIZCTEOSA-N 319.404 4.863 0 40 DJAB Cc1cccnc1Nc1nc(-c2cccc(Cl)c2)cs1 67321910 VNYPMQNYRKYZFQ-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB COc1ccc(Nc2nc(Cc3ccsc3)cs2)cc1F 96124514 LVQILFMTEJVIBP-UHFFFAOYSA-N 320.414 4.687 0 40 DJAB Fc1ccccc1-c1nc2cc(CNC3CCCC3)ccc2o1 216790972 MSFAESQBLHUWLS-UHFFFAOYSA-N 310.372 4.666 0 40 DJAB CC[C@@H](NC(=O)Cc1cccc(Cl)c1)c1ccc(C)cc1C 223932430 JJMLOAYEJCMCRQ-GOSISDBHSA-N 315.844 4.767 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccccc2C(F)(F)F)cc1C 224995258 AZTFTYZMSXNDIL-UHFFFAOYSA-N 321.342 4.894 0 40 DJAB COc1ccc(NC(=O)CCc2ccc(Cl)cc2Cl)cc1 225367171 BIEPMSZLJHFYOT-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB O=C(NC1(c2cccs2)CCCC1)c1c(F)cccc1Cl 390829460 YZRCTNOHNJRUAU-UHFFFAOYSA-N 323.820 4.740 0 40 DJAB COc1ccc2c(c1)Cc1sc(Nc3ccc(C)cc3)nc1-2 408886628 HRSKYXLXAHEHMW-UHFFFAOYSA-N 308.406 4.775 0 40 DJAB CCOc1cccc(NC(=O)Oc2ccc3ccccc3c2)c1 220907 JNLSYJLNSHAGQY-UHFFFAOYSA-N 307.349 4.849 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)c(C)c1 365077 WUFUITAORYEMGU-CQSZACIVSA-N 317.816 4.671 0 40 DJAB CCC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1 1413897 VMZWEULBRTVAKC-UHFFFAOYSA-N 314.772 4.805 0 40 DJAB Cc1cc(NC(=O)c2cc3sc4ccccc4c3s2)no1 3183786 ORCWIBJVEIDDPG-UHFFFAOYSA-N 314.391 4.665 0 40 DJAB COc1ccc(-c2c[nH]c(=S)n2-c2ccc(C)cc2C)cc1 3457138 ZUSHQPXSCOOAAK-UHFFFAOYSA-N 310.422 4.827 0 40 DJAB CC1(C)C(=O)CC[C@@]2(C)[C@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC(=O)[C@@H]12 5231650 QOCYJGQGABYJGC-YGSBNWIISA-N 316.485 4.803 0 40 DJAB CCCc1cc(-c2nc(-c3cccc(OC)c3)cs2)ccn1 5428574 UBPWKUGAPZVWQE-UHFFFAOYSA-N 310.422 4.833 0 40 DJAB C[C@H](NCc1nc2ccccc2o1)c1ccc(Cl)cc1Cl 8531602 RHBRLRVYGJLIML-JTQLQIEISA-N 321.207 4.985 0 40 DJAB CC(C)(C)c1ccccc1NC(=O)Nc1ccc(F)cc1F 16323313 RRNDSZKAMVWCAT-UHFFFAOYSA-N 304.340 4.906 0 40 DJAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc1 26083816 WJZLIBVLNGWVDY-MDWZMJQESA-N 318.420 4.702 0 40 DJAB Cc1noc(-c2ccccc2)c1C(=O)Nc1ccccc1Cl 35671449 SKLUQKGVUZJJNJ-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Cc1cc2cc(NC(=O)c3ccc(Cl)cc3F)ccc2[nH]1 40072683 CYSTWYXMQKVHQX-UHFFFAOYSA-N 302.736 4.521 0 40 DJAB COc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1 51355912 WIJXTUNSGQDPEK-UHFFFAOYSA-N 324.302 4.666 0 40 DJAB Cc1ccccc1CN(C)Cc1ccccc1Oc1cccnc1 57995455 NMUORBNYFBQCOS-UHFFFAOYSA-N 318.420 4.814 0 40 DJAB Clc1ccc([C@H](NCc2cc[nH]c2)c2cccs2)cc1 86251174 IYXRDROEUPLFEY-INIZCTEOSA-N 302.830 4.609 0 40 DJAB Cc1cnc([C@H](C)N2CCC(c3c(C)[nH]c4ccccc34)CC2)o1 95458191 IUHQOGVXFCDYNU-HNNXBMFYSA-N 323.440 4.713 0 40 DJAB COc1ccc(C(=O)CCc2ccc(C(C)C)cc2)cc1F 199732090 CILPAPWRITVYJC-UHFFFAOYSA-N 300.373 4.773 0 40 DJAB CCCCC[C@](C)(OC)C(=O)Nc1cc(C)c(OCC)c(C)c1 225624244 DPDSYFBWZUPTAE-IBGZPJMESA-N 321.461 4.626 0 40 DJAB CSc1nccn1-c1cc(OC(C)C)c(Cl)cc1Cl 4024059 VJMANNGBHKPNRG-UHFFFAOYSA-N 317.241 4.688 0 40 DJAB O=C(O)c1cc(-c2ccc3ccccc3c2)nc2ccc(F)cc12 4722808 CJTYNZYMWBXUBF-UHFFFAOYSA-N 317.319 4.892 0 40 DJAB Cc1cccc(C)c1NC(=O)c1sc(-c2ccccc2)nc1C 7995903 YHADMEFGXFPODN-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB CC[C@@H](C)NCc1cc(Cl)ccc1OCc1ccc(F)cc1 8325931 DDBWFJYFAFRTFJ-CYBMUJFWSA-N 321.823 4.946 0 40 DJAB C[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(Cl)cc1 10694110 MVMNSYDQUOYKPR-RPTYSRGTSA-N 317.841 4.561 0 40 DJAB CSc1ccc(COC(=O)Nc2cccc(Cl)c2)cc1 16248758 YUPUQKVKCLFHMB-UHFFFAOYSA-N 307.802 4.811 0 40 DJAB O=C(Nc1ccccc1)[C@@H]1CCCC/C1=C/Cc1ccccc1 33368709 IHYKLLGXCYWZBO-TXSJJRPESA-N 305.421 4.984 0 40 DJAB Cc1c(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)oc2ccccc12 35284060 LMOJECWZJBKWAK-AUJRIZCKSA-N 311.425 4.686 0 40 DJAB CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1C(=O)O 43502596 PWZXIDXBOFHGKX-UHFFFAOYSA-N 314.381 4.626 0 40 DJAB COc1ccc(-c2cnc(CNc3ccc(C)cc3C)o2)cc1 72910802 AHDSGSDFJZKAQK-UHFFFAOYSA-N 308.381 4.579 0 40 DJAB COc1cccc(-c2nc3ccccc3nc2-c2ccccc2)c1 95115818 XTLHSVZVCUQEIB-UHFFFAOYSA-N 312.372 4.972 0 40 DJAB CCCC[C@@H](CC)CNC(=O)CCSCc1ccccc1 224277577 IGPSMLBNKPHVES-MRXNPFEDSA-N 307.503 4.643 0 40 DJAB O=C(NCc1cc(-c2ccco2)cs1)c1ccc(Cl)s1 1775968253 ARYSPKFSTMBGSP-UHFFFAOYSA-N 323.826 4.653 0 40 DJAB O=C(c1ccc(CN2CCCCC2)cc1)c1cccc(Cl)c1 2514506 MWWZJUMHBYIWPM-UHFFFAOYSA-N 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DQFJIJJKVUNVCH-HXUWFJFHSA-N 309.409 4.593 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(C)cc(C)c1 19931948 SSRKVJXANLNNRT-SFHVURJKSA-N 311.425 4.716 0 40 DJAB Cn1c(C(=O)Nc2ccccc2Cl)c(Cl)c2ccccc21 40143012 KBTIGZHGOCWBSB-UHFFFAOYSA-N 319.191 4.737 0 40 DJAB Cc1csc(Sc2ccc(NC(=O)C3CCC3)c(C)c2)n1 65490482 JUZFZZOZSWDPOP-UHFFFAOYSA-N 318.467 4.650 0 40 DJAB O=C(O)c1sccc1SCc1ccc2ccccc2c1 73138958 KGAVOXKNHSTTFM-UHFFFAOYSA-N 300.404 4.892 0 40 DJAB Cc1ccc2[nH]c(-c3cc(Br)ccc3Cl)nc2c1 112866387 PWGBWRBOFZCQQT-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB COC(=O)c1ccc(CCC(C)C)n1Cc1ccc(Cl)cc1 226025419 XELVRPGWNQZWLW-UHFFFAOYSA-N 319.832 4.565 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]32)C1 253595407 CZNYAUISFXWYCE-KPFOFQKXSA-N 318.501 4.595 0 40 DJAB CC(C)[C@H](C(=O)O)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260616223 HDIWSKKJCLSVEL-IAQYHMDHSA-N 309.837 4.541 0 40 DJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(F)cc1 41115 ZHYZAGROICXTJV-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB Cc1cc2nc(C=C(C(F)(F)F)C(F)(F)F)oc2cc1C 1669309 LVXLMKQEGJQKKG-UHFFFAOYSA-N 309.209 4.953 0 40 DJAB O=C(CCc1cc(F)c(F)c(F)c1)c1ccc(F)c(Cl)c1 2517863 GLWYRGJHWGAYNZ-UHFFFAOYSA-N 316.681 4.712 0 40 DJAB C[C@H]1Cc2ccccc2N1Cc1cnc(-c2ccccc2)s1 3327937 GTJXYSJCAPXTPI-AWEZNQCLSA-N 306.434 4.761 0 40 DJAB O=C(/C=C/[C@H]1CC=CCC1)Nc1nc(-c2ccccc2)cs1 6283320 KDJHZBBMXHQLKK-GETOMWPZSA-N 310.422 4.661 0 40 DJAB O=C(C1CCC1)N(c1ccccc1)c1nc2ccccc2s1 7271140 OIGBHNKVNAWFNS-UHFFFAOYSA-N 308.406 4.761 0 40 DJAB O=S(=O)(NC1CCCCCCCCCCC1)C1CCCC1 19075073 WLDGRIYOMMRKKB-UHFFFAOYSA-N 315.523 4.522 0 40 DJAB Cc1cccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)c1 27582468 HIONNNQXASQNKT-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)Nc1cccc2ncccc12 27926141 NHZMEDXEBWSWNT-UHFFFAOYSA-N 315.735 4.671 0 40 DJAB Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1-n1cnnc1 45920548 YDCNKNJLPIYNOZ-UHFFFAOYSA-N 318.380 4.507 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)/C=C/c2ccccc2Cl)c1 59351417 ORDLUZLJZRQEMN-AUECHBEKSA-N 313.828 4.847 0 40 DJAB CCC[C@@H](C)c1c(-c2ccccc2)ncn1Cc1cnc(C)cn1 65409254 TVLFTKHXMABDBY-OAHLLOKOSA-N 320.440 4.600 0 40 DJAB Nc1nc(-c2ccc(Cl)c(Cl)c2)cc(-c2cccs2)n1 71977917 ISVGVSSTTGJMLA-UHFFFAOYSA-N 322.220 4.761 0 40 DJAB CCc1cccc2c(Nc3ccc(C(=O)O)cc3)cc(C)nc12 78401597 PRPBCBPFXOSXSR-UHFFFAOYSA-N 306.365 4.547 0 40 DJAB Cc1cccc2cc(-c3noc(C(C)(C)C)n3)c(Cl)nc12 89261515 LNJAKSDWPJENSO-UHFFFAOYSA-N 301.777 4.544 0 40 DJAB Cc1noc(C)c1CCSC1=Nc2ccccc2CS1 95975000 BUEKAGWAEPIMMT-UHFFFAOYSA-N 304.440 4.502 0 40 DJAB Cc1ccc([C@H](C)NC(=O)CCc2ccccc2Cl)c(C)c1 220017232 QCJGLIRGSYEHSN-HNNXBMFYSA-N 315.844 4.767 0 40 DJAB Cc1cc(C)c(C(=O)NCc2ccc3ccccc3c2)cc1C 222823775 YPHRMYVNBHMZAH-UHFFFAOYSA-N 303.405 4.695 0 40 DJAB CCCn1c(SCc2ccccc2)nnc1-c1ccccc1 409090020 PVDAUTJMLFBGBQ-UHFFFAOYSA-N 309.438 4.647 0 40 DJAB CC(C)=C[C@H]1[C@H](COCc2cc3c(cc2Cl)OCO3)C1(C)C 1656222 GZASYEUXIPAMGE-KBPBESRZSA-N 322.832 4.824 0 40 DJAB Cc1cc(C)c(NC(=O)CCc2c[nH]c3ccccc23)c(C)c1 3373517 VTCUOPPKWBKLKQ-UHFFFAOYSA-N 306.409 4.664 0 40 DJAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3[C@H]1CC(C)=C(C)C[C@@H]1C 4028866 NNRHSNHZPUZQPQ-GZRFBZBPSA-N 324.468 4.746 0 40 DJAB biogenic O=C(/C=C/c1ccc(F)cc1)Nc1cc(Cl)ccc1Cl 5671623 KIPIMMBMEYISBL-FPYGCLRLSA-N 310.155 4.784 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1cc2cc(F)ccc2s1 9481401 ZQJONYNTAXHXAF-UHFFFAOYSA-N 305.761 4.946 0 40 DJAB CCc1cccc(C)c1NCc1cc2cc(C)cc(C)c2[nH]c1=O 12493011 BSVGQOBJZAIZOW-UHFFFAOYSA-N 320.436 4.628 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(C)cc1C 20484771 QZNPZRJRLBVAAW-LJQANCHMSA-N 311.425 4.716 0 40 DJAB Fc1ccc(-c2ccc(CNCCc3ccccc3F)o2)cc1 22076493 VLEOBMAKCMNOCS-UHFFFAOYSA-N 313.347 4.557 0 40 DJAB CCn1c(C)cc(C(=O)N[C@H](C)c2cccc3ccccc23)c1C 27103238 MZLJXZUZEFMWPM-OAHLLOKOSA-N 320.436 4.769 0 40 DJAB CCCCCCNc1cc(C)nc2c(-c3ccccc3)cnn12 27584840 KOPWJXBMDQLSPE-UHFFFAOYSA-N 308.429 4.697 0 40 DJAB CC(C)c1noc([C@H](C)N(C)Cc2ccc3ccccc3c2)n1 27777426 HCNJBVIUDANRHP-AWEZNQCLSA-N 309.413 4.539 0 40 DJAB Cc1ccc(-c2c[n+](-c3ccc(C)cc3)c3n2CCCCC3)cc1 27788762 UFXSDZRTXXAERY-UHFFFAOYSA-N 317.456 4.775 0 40 DJAB COc1ccc(-c2csc(-c3sccc3C)n2)cc1F 28334554 WLBVXHJUXKVXFF-UHFFFAOYSA-N 305.399 4.995 0 40 DJAB Cc1ccc(C(=O)N2CCSc3ccc(Cl)cc32)cc1F 32801983 JGWAHELNJBCDQC-UHFFFAOYSA-N 321.804 4.540 0 40 DJAB CC(C)Oc1ccc(CNC(=O)c2ccc(C(C)C)cc2)cc1 36561801 ZOBDAYROEWWVSD-UHFFFAOYSA-N 311.425 4.527 0 40 DJAB Cc1cccc2[nH]cc(-c3csc(NCC(F)(F)F)n3)c12 63629734 LIGQJVOPRJIWOQ-UHFFFAOYSA-N 311.332 4.574 0 40 DJAB CC(C)c1noc([C@@H](C)N[C@H](c2ccc(F)cc2)C2CCC2)n1 69777948 PJHYLFLDDYVHLN-WBMJQRKESA-N 317.408 4.524 0 40 DJAB CC(C)c1ccc(CCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 103157534 NPMXTMBNFFXVEW-UHMOLFJZSA-N 313.485 4.684 0 40 DJAB CC(C)=C[C@@H]1[C@H](C(=O)N2CCC[C@@H]2c2ccccc2C)C1(C)C 108065471 XOQTVXHPOFSNEY-GUDVDZBRSA-N 311.469 4.897 0 40 DJAB Cc1cc(C)c(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C 223009202 UQKPNIDXFRAUEK-KRWDZBQOSA-N 321.464 4.982 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)CCc2ccc(F)cc2)cc1C 223498166 YKEUGNLXRWNFCK-MRXNPFEDSA-N 313.416 4.561 0 40 DJAB CCc1ccc(CC(=O)N[C@@H](CC)c2ccc(C)c(C)c2)cc1 224900134 KIVRWFGJTIMAKD-FQEVSTJZSA-N 309.453 4.676 0 40 DJAB Cc1cc2c(cc1C)N([C@H](C(=O)O)C(C)C)C(C)(C)C[C@H]2C 260619525 NJMUHVOSRYZCCW-PBHICJAKSA-N 303.446 4.505 0 40 DJAB Cc1ccccc1C(=O)NCc1cc(-c2ccsc2)cs1 1889073521 LRCKTDNKHFFGQC-UHFFFAOYSA-N 313.447 4.715 0 40 DJAB NCC12C[C@H]3C[C@H](C1)CC(c1ccc(Cl)c(Cl)c1)(C3)C2 244211 YUIZCCUAZPUNCI-VDQHWBOFSA-N 310.268 4.790 0 40 DJAB CC[C@H](C)Cn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21 572619 FDTVJZUINMZSCV-AWEZNQCLSA-N 324.424 4.767 0 40 DJAB CCCCCC1(CCCCC)NC(=S)N(c2ccccc2)N1 2290909 ZUXRKHUMQXKTGQ-UHFFFAOYSA-N 319.518 4.743 0 40 DJAB C[C@H]1C[C@H](C)CN(CCCCOc2cccc3ccccc23)C1 2295457 JOERLAXSSSJOHH-ROUUACIJSA-N 311.469 4.977 0 40 DJAB Cc1ccc(-c2cc(-c3nnc(S)o3)c3ccccc3n2)cc1 6048780 MJDQTFCDEFHVMW-UHFFFAOYSA-N 319.389 4.549 0 40 DJAB CCOc1ccccc1CN[C@H](C)C12CC3CC(CC(C3)C1)C2 8325610 IEFSFPRMEMVZIL-NEFAXPCMSA-N 313.485 4.780 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)CCc1ccc(Cl)cc1 10413557 FPCKTZNFMXABCV-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB CC(C)c1ccc(NC(=O)[C@H](C)Oc2ccccc2Cl)cc1 13709612 GWZGVJGJEMRRQI-ZDUSSCGKSA-N 317.816 4.869 0 40 DJAB COc1cccc(C(=O)c2c(N)sc(C)c2-c2ccccc2)c1 19776378 QZMKZQQPUJWCGX-UHFFFAOYSA-N 323.417 4.545 0 40 DJAB COc1cccc2cc(C(=O)N[C@H](C)c3ccc(C)cc3C)oc12 20459277 MVYARGMFUYQYGP-CQSZACIVSA-N 323.392 4.549 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)NCCc1ccc(F)cc1 40098081 OCUDSXAILVZTQP-UHFFFAOYSA-N 314.404 4.622 0 40 DJAB OCc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 43489726 XGEFPSKEXDNDKY-UHFFFAOYSA-N 317.599 4.718 0 40 DJAB C[C@H](CCO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 53312686 MCHQEVJMCLOQAZ-VBYALHQYSA-N 310.522 4.779 0 40 DJAB biogenic,in-vitro Cc1cc(NC(=S)Nc2cccc(Cl)c2C)ccc1F 71326152 KOVGDZODFJETOO-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1ccc(NC(=S)Nc2c(C)cccc2Cl)c(F)c1 71760568 KXNNFKNOKIIYRC-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCOCc1ccccc1NC(=O)c1cccc(-c2ccoc2)c1 89773683 WPJFNBBNBZZNKM-UHFFFAOYSA-N 321.376 4.735 0 40 DJAB CC[C@@H](N[C@H](C)c1cncc(F)c1)c1ccccc1OC(F)F 96476590 LTXIAUBDALNXNY-IAQYHMDHSA-N 324.346 4.624 0 40 DJAB COc1ccc([C@H](C)N[C@H]2CSc3ccccc32)cc1Cl 531967869 CXURBIZYHJZNKA-NHYWBVRUSA-N 319.857 4.846 0 40 DJAB Cc1ccc(-c2csc3nc(-c4cc[nH]c4)nc(O)c23)cc1C 543959393 ABMOUQREFFCLDU-UHFFFAOYSA-N 321.405 4.676 0 40 DJAB CC(C)c1[nH]c2cccc(Br)c2c(=O)c1C(C)C 685938065 IJGUHSKKCIWSTA-UHFFFAOYSA-N 308.219 4.537 0 40 DJAB CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(C)cc1 145919 IVTXNXPPULECBR-UHFFFAOYSA-N 324.355 4.603 0 40 DJAB Brc1ccc(-c2csc(-c3ccncc3)n2)cc1 171862 JXYYWKQVSFCDLO-UHFFFAOYSA-N 317.211 4.635 0 40 DJAB Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(C)c1 1311489 PCDUXWHEBHUERO-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB CSc1nc(Sc2ccc(F)cc2)c2ccccc2n1 1392714 JAAWDZUPGITYDU-UHFFFAOYSA-N 302.399 4.642 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2ccccc2n1 3592050 BQIRHZNIUDHABW-UHFFFAOYSA-N 304.393 4.919 0 40 DJAB Cc1c(C(=O)O)ccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@H]21 6960274 LEXLWFFOUXASJD-TXPKVOOTSA-N 323.367 4.659 0 40 DJAB Cc1cc(C)n2nc(C)c(-c3ccc(Cl)cc3Cl)c2n1 9340516 ABHYKIUKWHEVKB-UHFFFAOYSA-N 306.196 4.628 0 40 DJAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)C1CCCC1 12146478 VKPOXIDEIRHKDQ-QGZVFWFLSA-N 313.441 4.520 0 40 DJAB Cc1cc(O[C@H](C)C(=O)Nc2ccccc2Cl)ccc1Cl 15800414 HQEWKEIYLHZPLP-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1C 20456364 IVAOKNRSFPYTFK-MRXNPFEDSA-N 321.779 4.584 0 40 DJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1C 22511694 PZGHJBZCBYPOIH-INIZCTEOSA-N 321.779 4.584 0 40 DJAB CC(C)Oc1ccc(NC(=O)Nc2ccccc2F)cc1Cl 31663727 HJEXUISRUSCAQX-UHFFFAOYSA-N 322.767 4.910 0 40 DJAB CCn1c(SCCCc2ccccc2)nnc1-c1ccccc1 75333101 ZXVYOJGFEIAMQL-UHFFFAOYSA-N 323.465 4.690 0 40 DJAB COc1cccc(CCC(=O)c2c(Cl)cccc2Cl)c1 85651834 BVVTZOWYAVQCIG-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1ccc(-c2ccc(Br)cc2)n1-c1cccnc1 165512667 QDLPWCZFDMCELQ-UHFFFAOYSA-N 313.198 4.610 0 40 DJAB O=C(Nc1cccc2ccccc12)c1cc(-c2ccccc2)on1 224063554 LROXKWYMXLGNOE-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)CCCC3)cc1C 225633513 BBOSQHXMGLQHEZ-MRXNPFEDSA-N 307.437 4.673 0 40 DJAB O=C(COc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 575242885 MHDIVTJURMYANU-UHFFFAOYSA-N 314.690 4.621 0 40 DJAB CC1(C)C(C(=O)Nc2nc3c(Cl)cccc3s2)C1(C)C 1537062901 FKYRDTIMMAMYOF-UHFFFAOYSA-N 308.834 4.570 0 40 DJAB CC[C@H]1CN(C(=O)Nc2ccc(C)cc2)c2cc(C)ccc2O1 1328853 NYLHMPRJAHCONY-INIZCTEOSA-N 310.397 4.513 0 40 DJAB CN(Cc1ccccc1Cl)C(=O)Cc1cccc2ccccc12 3614653 RIQMKAZPWBJZRD-UHFFFAOYSA-N 323.823 4.694 0 40 DJAB O=C(Nc1ccc(O)cc1)c1ccc(-c2ccc(Cl)cc2)o1 6883604 BMGFYJBLOABTRI-UHFFFAOYSA-N 313.740 4.558 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)C1(c2ccccc2)CCC1 8113596 SMCLJKLMYWSIKU-UHFFFAOYSA-N 319.326 4.766 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccccc1C(C)C 9695544 IGAKZGRFBBHTQJ-GOSISDBHSA-N 311.425 4.915 0 40 DJAB CCc1ccc(-c2csc(NC(=O)c3ccsc3)n2)cc1 12795379 SJVYPPJFROXLOJ-UHFFFAOYSA-N 314.435 4.686 0 40 DJAB CCN1c2ccccc2-c2nc3ccccc3n2[C@@H]1c1ccco1 17382139 MPCXMZAALKWHSX-HXUWFJFHSA-N 315.376 4.683 0 40 DJAB COc1cccc2cc(CN[C@H](C)c3ccc(F)cc3F)oc12 32740424 SHPSJPSYEJLYTR-LLVKDONJSA-N 317.335 4.570 0 40 DJAB CCOc1ccccc1NC(=O)CCCSc1ccccc1 40159510 LALFZDVCFBSKEN-UHFFFAOYSA-N 315.438 4.596 0 40 DJAB CCOc1ccc2nc(C)cc(Nc3ccc(F)cc3F)c2c1 41127716 OJYMMEQCPNIVAR-UHFFFAOYSA-N 314.335 4.964 0 40 DJAB Cc1ccc(C[S@@](=O)Cc2ccc(C(C)(C)C)cc2)cc1 58229139 VOOPVFVFYJETET-NRFANRHFSA-N 300.467 4.741 0 40 DJAB CC(C)[C@H](C)S(=O)(=O)[C@H](C)c1ccc(Cl)cc1Cl 78843892 GWENGDZNDKBFID-VHSXEESVSA-N 309.258 4.514 0 40 DJAB Cc1ccc(C2C[C@@H]3CC[C@@H](C2)N3C(=O)c2cccs2)cc1 100172304 OENDGJNEVQBKKK-IRXDYDNUSA-N 311.450 4.607 0 40 DJAB O=C(Cc1ccccc1)c1ccc(Br)c(Cl)c1 148764889 KGGRZTRHLDVQJZ-UHFFFAOYSA-N 309.590 4.528 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)CCCC3)cc1 225636228 VVAOUPAAUJBMBJ-OAHLLOKOSA-N 307.437 4.619 0 40 DJAB Cc1cc(C)c(C(=O)Nc2ccccc2C(F)(F)F)cc1C 225641132 CGKTUTUXZSRFBF-UHFFFAOYSA-N 307.315 4.883 0 40 DJAB COc1cc(C)c(C(=O)Nc2cccc(C)c2C)cc1C(C)C 225656237 RWULAWFDIAGJSN-UHFFFAOYSA-N 311.425 4.996 0 40 DJAB CCC(F)(F)C(C)(C)CNc1ccc(Cl)c(NC(C)=O)c1 527646658 YFWVMSJKJFEPPO-UHFFFAOYSA-N 318.795 4.782 0 40 DJAB c1csc(COc2ccccc2CNC2CCCCC2)c1 211330 JQPRWNFWMSGCNX-UHFFFAOYSA-N 301.455 4.749 0 40 DJAB CC(=O)C(Cc1ccccc1)(c1ccccc1)c1ccccc1 1555266 GYDDACBLWFSXOM-UHFFFAOYSA-N 300.401 4.804 0 40 DJAB Oc1ccc(Cc2cc(Cl)cc(Cl)c2O)cc1Cl 1760437 SSGFIWUNXJVUJB-UHFFFAOYSA-N 303.572 4.649 0 40 DJAB in-vitro CC1CCC(NC(=O)CC(c2ccccc2)c2ccccc2)CC1 3328092 BGDSXJOIFLWABF-UHFFFAOYSA-N 321.464 4.904 0 40 DJAB Cc1ccc(CNc2nc3ccccc3n2Cc2ccccc2)o1 4562159 LIDCXNPSXTWMGQ-UHFFFAOYSA-N 317.392 4.598 0 40 DJAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccc(Cl)cc2)c1 6406452 ONYQWEPXNZZUIV-UHFFFAOYSA-N 315.800 4.558 0 40 DJAB CCCC[C@H](CC)CNC(=O)CCCc1c[nH]c2ccccc12 8764563 WPLWUHFBGYEKLM-INIZCTEOSA-N 314.473 4.823 0 40 DJAB biogenic O=C(Nc1cccnc1)c1ccc(-c2ccc(Cl)cc2)s1 12558289 WHFIFEHIKJXHJL-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB C[C@@H](NC(=O)c1ccccc1-c1ccccc1)c1ccccc1F 12782048 XLVPMDNPFYTYDS-OAHLLOKOSA-N 319.379 4.984 0 40 DJAB CN(Cc1ccsc1)C(=O)c1ccccc1Nc1ccccc1 32741254 GPRPJDFZYIVHGR-UHFFFAOYSA-N 322.433 4.764 0 40 DJAB COc1ccccc1[C@@H](C)N(C)C(=O)Nc1ccc(C)c(C)c1 40095485 VAAJPWMRAHAWCW-OAHLLOKOSA-N 312.413 4.537 0 40 DJAB CC(C)c1ccccc1NC(=O)NCc1ccccc1Cl 40097334 SQCGGEYQRSRDKP-UHFFFAOYSA-N 302.805 4.785 0 40 DJAB C(=C/c1nc2ccccc2o1)\c1csc(-c2ccccn2)n1 44024431 KMLNODPXGJGNJY-CMDGGOBGSA-N 305.362 4.517 0 40 DJAB CC(=O)N1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 72217275 WAHVNUUVRLNJGE-QGZVFWFLSA-N 318.486 4.580 0 40 DJAB Cc1nc(Cl)ccc1[C@@H]1CCCCN1C(=O)OC(C)(C)C 72217928 QPNRPYLFVMNMLM-ZDUSSCGKSA-N 310.825 4.506 0 40 DJAB Fc1ccccc1-c1nc2ccc(Br)cc2s1 73638902 FHCZTPQYQGVSTH-UHFFFAOYSA-N 308.175 4.865 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccccc1Cl 222944295 IJPHLZIJRJCHPT-INIZCTEOSA-N 317.816 4.753 0 40 DJAB CC/C=C(\C)C(=O)Nc1ccc(C)c(Oc2cc(C)ccn2)c1 584907107 DOADLJQWXLDBBV-GIDUJCDVSA-N 310.397 4.786 0 40 DJAB O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccccc1F 348208 YNUJHJAPFPEGMP-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CC(C)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl 1583998 VBLZPANJGHZOMW-UHFFFAOYSA-N 301.984 4.862 0 40 DJAB O=C(OC1CCCCC1)c1ccccc1OC1CCCCC1 1600481 WDWVZESKWJFBEA-UHFFFAOYSA-N 302.414 4.888 0 40 DJAB Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)O)c2C)c(C)c1 5793618 ROBIINJYHUSTNF-UHFFFAOYSA-N 305.377 4.834 0 40 DJAB CCCCCCSc1nnc2c(n1)[nH]c1ccc(CC)cc12 5826036 ONDRVVQJHOFFNQ-UHFFFAOYSA-N 314.458 4.741 0 40 DJAB COc1ccc2ccc(OC(=O)Nc3cccc(C)c3)cc2c1 6550662 XMVYERUFYGAAAP-UHFFFAOYSA-N 307.349 4.768 0 40 DJAB Cc1cccc2sc(NC(=O)CCCc3cccs3)nc12 6647485 MMKKBFWUDHWDDQ-UHFFFAOYSA-N 316.451 4.628 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(SC)c1 8041202 IFEPSEQPATXNIR-QGZVFWFLSA-N 315.438 4.513 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)N1CCC[C@H]1c1ccccc1 9895000 HCSGSIAXMHVJOH-INIZCTEOSA-N 320.219 4.971 0 40 DJAB CN(Cc1ccco1)C(=O)c1sc2cc(F)ccc2c1Cl 12820532 GZKRPWJYGJHGFH-UHFFFAOYSA-N 323.776 4.559 0 40 DJAB Cc1ccccc1-n1c([C@H]2C[C@H]2c2ccccc2)n[nH]c1=S 16038780 BALZDSMVKZGXHP-GJZGRUSLSA-N 307.422 4.509 0 40 DJAB Cc1cc(Br)ccc1NC(=O)Nc1ccc(F)cc1 18180806 CHFHXYBYNUNPFH-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB Cc1ccc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)c(C)c1 30116354 DFHJTSRYTNNAAM-CYBMUJFWSA-N 321.342 4.813 0 40 DJAB CC(C)COc1ccc(NC(=O)[C@H]2CC=CCC2)cc1Cl 30201141 ZZLFDXJUNOHQKY-ZDUSSCGKSA-N 307.821 4.670 0 40 DJAB Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NO2)cc1 32935042 WKQVRCPIXWLVPD-MRXNPFEDSA-N 316.198 4.623 0 40 DJAB COc1ccc2oc(C)c(C(=O)Nc3ccc(Cl)cc3)c2c1 41156460 HVTGBXLUKADGGL-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB CCCOc1ccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1 59351103 ZPPGYQJYRKMJHA-MRXNPFEDSA-N 311.425 4.583 0 40 DJAB Cc1ccc(-c2nc(-c3ccccc3)sc2CC(=O)O)cc1C 95097103 XIEAJRUIWGKCEK-UHFFFAOYSA-N 323.417 4.721 0 40 DJAB CCOc1cccc(NC(=O)C2(c3ccccc3)CCCC2)c1 195702881 GFFCFMKULCBVTE-UHFFFAOYSA-N 309.409 4.536 0 40 DJAB CCOc1ccc(NC(=O)c2ccc(-c3ccccc3)o2)c(C)c1 541283618 IJBPZLYRRFHXHN-UHFFFAOYSA-N 321.376 4.906 0 40 DJAB CC[C@@H](C(=O)c1ccc(Cl)cc1C(=O)OC)c1ccccc1 575361706 HYEFJHOCNXRJFF-CQSZACIVSA-N 316.784 4.503 0 40 DJAB COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1Cl 293837 JAFPNHKIPWULLD-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB CC[C@@H](C)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 482855 WAYJZKUYFHXJAE-CYBMUJFWSA-N 321.376 4.559 0 40 DJAB CC(C)C[C@H](C(=O)SC[C@H](C)N1CCCC1)c1ccccc1 1706431 AGAUFAOPIBCMNO-WMZOPIPTSA-N 319.514 4.560 0 40 DJAB CCCOc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 3554010 BGKYEYFWFUUJIA-UHFFFAOYSA-N 323.314 4.747 0 40 DJAB C[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccs1 12786250 FQABQFPFTDCCJE-OAHLLOKOSA-N 321.445 4.835 0 40 DJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2cccc3ccccc23)c1 13710234 AAHSNRGEZHBXQY-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1F 20456772 DYBBOELRYSFDMD-IBGZPJMESA-N 323.367 4.775 0 40 DJAB C[C@@H](NC(=O)CCc1ccccc1)c1ccc(C(F)(F)F)cc1 29238754 VBMHADCGAZJSDR-CYBMUJFWSA-N 321.342 4.515 0 40 DJAB Cc1ccc(CC(=O)N(C)[C@H](C)c2cc3ccccc3o2)cc1 32753948 ANQBKMHGWLFZPI-OAHLLOKOSA-N 307.393 4.503 0 40 DJAB CN(C(=O)c1cc(-c2ccccc2)on1)C1CCCCCCC1 58434750 FKXWZCZUJPYBFE-UHFFFAOYSA-N 312.413 4.527 0 40 DJAB Cc1ncsc1CNc1ccc(F)cc1OC1CCCC1 89793741 BABQLVMXKFOQPV-UHFFFAOYSA-N 306.406 4.524 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@@H](CC)Oc1cc(C)ccc1C 224470289 POGZPUDUVHRDAB-QZTJIDSGSA-N 319.489 4.793 0 40 DJAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OC2CCCC2)cc1 225729384 CZZPVFKVHWUHNT-IBGZPJMESA-N 319.445 4.542 0 40 DJAB Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1C 116692 OCOYVXBHSUTQGL-UHFFFAOYSA-N 317.436 4.904 0 40 DJAB CCCc1ccc(C(=O)c2ccc(Br)cc2)cc1 4242119 XRHKSYHZDXCNQJ-UHFFFAOYSA-N 303.199 4.633 0 40 DJAB Cc1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 4695541 AOXVMCSBWZSEIS-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB Cc1cccc(C(=O)Nc2c(C)cc(Br)cc2C)c1 5205405 HUNHECCFBXBXPM-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB O=C1CCCC[C@@H]1Sc1nc2ccccc2n1-c1ccccc1 5623597 LMDSWDPNGQXSDA-SFHVURJKSA-N 322.433 4.629 0 40 DJAB C[C@H](SC1CCCC1)C(=O)Nc1ccc(Cl)cc1Cl 6787924 PGHDRJYHRFYKFI-VIFPVBQESA-N 318.269 4.996 0 40 DJAB COc1cc(/C=C/c2ccc3ccccc3n2)cc(Cl)c1O 6832114 DUKBYQQKHVQFIE-SOFGYWHQSA-N 311.768 4.773 0 40 DJAB C[C@H](NC(=O)CCc1ccccc1)c1ccc(C(C)(C)C)cc1 10111789 HPSZWIDKPDFKSG-INIZCTEOSA-N 309.453 4.794 0 40 DJAB CCC[C@H](NC(=O)C1(c2ccccc2F)CC1)c1cccs1 12200053 AIUSGZDYVWVZNH-HNNXBMFYSA-N 317.429 4.576 0 40 DJAB C[C@@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 13747971 VGILKORSSSBXKZ-LLVKDONJSA-N 324.371 4.753 0 40 DJAB Cc1ccc(C2=Nc3ccccc3N=C(c3ccco3)C2)c(O)c1 17748567 WNHQYAIMECAAOI-UHFFFAOYSA-N 316.360 4.939 0 40 DJAB CCC(=O)c1ccc(Oc2ncnc3cc(Cl)ccc23)cc1 24339934 FBECGNWOEBZRPJ-UHFFFAOYSA-N 312.756 4.668 0 40 DJAB CC(C)c1nc2cc(NC(=O)CCc3ccsc3)ccc2o1 32818781 SFZLMMYYNNHPJZ-UHFFFAOYSA-N 314.410 4.584 0 40 DJAB CC(C)(C)[C@H](NC(=O)CCc1cccs1)c1ccccc1 40088006 GWARMQCUTNKSKD-QGZVFWFLSA-N 301.455 4.584 0 40 DJAB CCc1ccccc1NC(=O)COc1cc(C)c(Cl)c(C)c1 58872291 OLIUPGJUSFGLRU-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N(C)c2ccccc2)c1 58969491 BYYJXIZHSPSCCR-INIZCTEOSA-N 311.425 4.549 0 40 DJAB CCOC(=O)c1cccc(Nc2ccnc3ccc(CC)cc23)c1 62719695 KSBPWMTWERHUQN-UHFFFAOYSA-N 320.392 4.718 0 40 DJAB O=C(Nc1cccc2[nH]ccc12)N1CCC[C@@H]1c1cccs1 71803378 OPDOYNZGAJXLRF-OAHLLOKOSA-N 311.410 4.598 0 40 DJAB C[C@@H]1CCCCN1C(=O)Nc1ccccc1COc1ccccc1 89929732 APZBMGPXJABOOK-MRXNPFEDSA-N 324.424 4.672 0 40 DJAB CCc1ccc([C@H](C)NC(=O)c2ccccc2OC(C)C)cc1 224567906 MGVIRYSZQGIBRW-HNNXBMFYSA-N 311.425 4.527 0 40 DJAB CCN(C(=O)c1cc2cc(C)ccc2s1)[C@H](C)c1cccnc1 585084899 LXVRHUOIFNYVBQ-CQSZACIVSA-N 324.449 4.828 0 40 DJAB COc1cc(Cl)ccc1NC(=O)Nc1cccc(Cl)c1 400198 RDVGLCWFDFBKQC-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB Cc1ccc(-c2nc3ncccn3c2Nc2c(C)cccc2C)o1 428769 RCUKYCUEZFGYKD-UHFFFAOYSA-N 318.380 4.658 0 40 DJAB Fc1ccc(Nc2nc3ccccc3n2Cc2ccccc2)cc1 513376 CLIYWIHAGCENAC-UHFFFAOYSA-N 317.367 4.967 0 40 DJAB CCC1=CCN(c2ccc(C)cc2)O[C@@H]1c1ccc(OC)cc1 1629192 GOTHRAXFJXUFGG-FQEVSTJZSA-N 309.409 4.833 0 40 DJAB O=C(O)c1cc(-c2ccccc2)[nH]c1-c1nccc2ccccc12 1705897 FPTGQTCZJSTGLL-UHFFFAOYSA-N 314.344 4.595 0 40 DJAB O=C(OCCOc1ccccc1)c1ccc(-c2ccccc2)cc1 2056230 RWMRGDXFYMNSFP-UHFFFAOYSA-N 318.372 4.589 0 40 DJAB CC1(C)c2ccccc2N2CCC(O)=N[C@]21/C=C/c1cccs1 3999061 LLRKLTNKFHSDKD-SINXNMPMSA-N 324.449 4.616 0 40 DJAB biogenic Clc1ccc(-c2cn3c4c(sc3n2)CCCCC4)cc1 4025540 OVVLXNOQITVEQQ-UHFFFAOYSA-N 302.830 4.985 0 40 DJAB Cc1ccsc1/C=C(\CC(=O)O)c1nc2ccccc2s1 4948476 USLXJADARLGILO-DHZHZOJOSA-N 315.419 4.682 0 40 DJAB Cc1cccc2c1N(C(=O)c1cccc(C(F)(F)F)c1)CCC2 10971237 RGZMTSGARFDPOC-UHFFFAOYSA-N 319.326 4.607 0 40 DJAB O=C(CNc1ccccc1-c1ccccc1)Nc1ccc(F)cc1 11618698 PMLKFIMCCPFBSY-UHFFFAOYSA-N 320.367 4.543 0 40 DJAB O=C(O)[C@H](Sc1cc(Cl)ccc1Cl)c1ccccc1 11892227 IEHILMPEHGMAEC-CYBMUJFWSA-N 313.205 4.911 0 40 DJAB Cc1nnc(SCc2ccccc2Cl)n1-c1ccccc1 13881687 JYBOTXRFAYKOEB-UHFFFAOYSA-N 315.829 4.521 0 40 DJAB COc1ccc2oc(C)c(C(=O)Nc3ccccc3Cl)c2c1 15880471 UZGXAVLAOLSECX-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB biogenic CC1=CC(C)(C)Nc2c(C(=O)Nc3ccc(C)cc3)cccc21 20800279 JOMXCYINMMXTDU-UHFFFAOYSA-N 306.409 4.855 0 40 DJAB CCCCc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1 51354394 MFEPNHMPHVVIQG-UHFFFAOYSA-N 304.340 4.951 0 40 DJAB Cc1nc(-c2ccc(C(=O)Nc3ccccc3C)cc2)cs1 64677364 VBRDDENXNUSPRO-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1cc(SC2CCCCC2)ncc1[C@@H](O)c1ccccc1 72223841 MZYKMGWTBDRUBU-IBGZPJMESA-N 313.466 4.897 0 40 DJAB Brc1ccc(CNC2CCCC2)c2ccccc12 85395423 XTEZPLWXVRUYGY-UHFFFAOYSA-N 304.231 4.635 0 40 DJAB CCCCc1ccc(C(=O)CC2(CC(=O)O)CCCC2)cc1 95633981 YNIKJRMHMAMZPM-UHFFFAOYSA-N 302.414 4.637 0 40 DJAB Fc1cc(-c2ccccc2)ccc1CN1CCC[C@H]1c1ncc[nH]1 95940881 CHZIPZQBHYPXHR-IBGZPJMESA-N 321.399 4.553 0 40 DJAB Cc1cccc(CNC(=O)CCc2ccc(Cl)c(Cl)c2)c1 225330740 LVVPHPJEMIPPOR-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB CC(C)c1[nH]c2cc(Br)ccc2c(=O)c1C(C)C 685938139 KNMWDEBCWGJTIN-UHFFFAOYSA-N 308.219 4.537 0 40 DJAB CCOc1ccc(NC(=O)C[C@H](C)Cc2ccc(C)cc2)cc1 249117 CBLZZTHIKFSYEG-MRXNPFEDSA-N 311.425 4.601 0 40 DJAB Cc1cc(OCC(=O)Nc2c(C)cccc2C)cc(C)c1Cl 318888 CDDZVWMQMBPPRV-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB COc1ccccc1OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 363995 FVRWRGBTEHAPDI-HNNXBMFYSA-N 312.409 4.603 0 40 DJAB in-man COc1ccc([C@@H]2CCC[C@@H](CCc3ccc(O)cc3)O2)cc1 1581507 VKLGDLFSGNHXAV-PMACEKPBSA-N 312.409 4.644 0 40 DJAB biogenic S=c1nnc(-c2ccccc2)c(Nc2ccc(Cl)cc2)[nH]1 3846915 ZWQWKYPQJQIEPB-UHFFFAOYSA-N 314.801 4.598 0 40 DJAB CCc1sc(NC(=O)CC(C)(C)C)nc1-c1ccccc1 4814247 WSRYAFKKQKQSHH-UHFFFAOYSA-N 302.443 4.747 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(C)c(F)c2)cc1Cl 7351675 MLLBGZWHICUDQF-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB Cc1ccc2c(c1)S[C@@H](C(=O)Nc1cccc(Cl)c1C)C2 11327623 HXTCJRHRWYQMIT-MRXNPFEDSA-N 317.841 4.612 0 40 DJAB O=C(c1ccc(F)cc1)N(Cc1ccccc1)c1ccccc1 12020619 KIKKVFRJNFUBJS-UHFFFAOYSA-N 305.352 4.673 0 40 DJAB Clc1ccc2[nH]c(Cc3ccc(Br)cc3)nc2c1 34265348 HRFWPGSBIRPGJY-UHFFFAOYSA-N 321.605 4.570 0 40 DJAB CC(C)(C)C(=O)c1ccc(Br)cc1C(F)(F)F 54270031 ADMIYKQBPLGFLC-UHFFFAOYSA-N 309.125 4.697 0 40 DJAB in-vitro O=C(c1cccc2ccccc12)N1CCC[C@H]1c1cccs1 65610583 ZRCOCZIPBYICNI-KRWDZBQOSA-N 307.418 4.879 0 40 DJAB Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1Br 89064210 UKKVAQRHPZDBEM-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3c(s2)CCCC3)C1 100990540 IGLQZIIZEMMTTF-IFXJQAMLSA-N 317.498 4.668 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(C)cc1C 113969815 GPGIQPVIHFNNBZ-GOSISDBHSA-N 311.425 4.716 0 40 DJAB CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OC(C)C)cc1 225743897 AKQWPDVJSNVOQD-LJQANCHMSA-N 321.461 4.788 0 40 DJAB CCOc1c(OC)cc(Br)c2c(Cl)csc12 228939858 XHWSDRCNOGGZDK-UHFFFAOYSA-N 321.623 4.725 0 40 DJAB Cc1nc(Br)n(-c2c(C(C)C)cccc2C(C)C)n1 1772715280 NXYVYKOHFFEFBZ-UHFFFAOYSA-N 322.250 4.585 0 40 DJAB O=C1CSc2ccccc2N1Cc1ccc(Cl)cc1Cl 712216 JLPXPECQGFJTPA-UHFFFAOYSA-N 324.232 4.632 0 40 DJAB CC(C)CCOC(=O)NC1c2ccccc2Oc2ccccc21 1593443 HAQNCVUILMPHDM-UHFFFAOYSA-N 311.381 4.654 0 40 DJAB O=C1OC(c2ccccc2)=CC1(c1ccccc1)c1ccccc1 1648405 YPDWOJDXSYTOMH-UHFFFAOYSA-N 312.368 4.571 0 40 DJAB CCCc1cc(NCC(C)C)n2nc(C)c(-c3ccccc3)c2n1 2203327 RBBSXHDESBUISC-UHFFFAOYSA-N 322.456 4.725 0 40 DJAB CC(C)c1c(CO)n(-c2cc(F)cc(F)c2)c2ccccc12 2385974 DPPNYCACUIUFAY-UHFFFAOYSA-N 301.336 4.524 0 40 DJAB Cc1sc2nc(-c3cccnc3)nc(NC3CCCC3)c2c1C 3456437 JZXBIEFVGWRKON-UHFFFAOYSA-N 324.453 4.725 0 40 DJAB Cc1ccc(-c2ccc(OCc3ccc(C(=O)O)o3)cc2)cc1 4227035 UARKNNGDPWGTIB-UHFFFAOYSA-N 308.333 4.532 0 40 DJAB CC(C)[C@H](C(=O)N[C@@H](c1ccccc1)C(C)C)c1ccccc1 4667893 XYDUVAQOHZKDBE-VQTJNVASSA-N 309.453 4.940 0 40 DJAB CC(C)c1csc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n1 12746737 ZVYLEPFHFNTHPW-UHFFFAOYSA-N 319.817 4.654 0 40 DJAB O=C(Nc1ccc(F)cc1Cl)C1(c2ccc(Cl)cc2)CC1 15009695 CKEILLBEFFLYPY-UHFFFAOYSA-N 324.182 4.803 0 40 DJAB O=C(c1ccc(Cl)cc1Cl)N1CCC[C@@H]1c1ccccc1 22328535 JPWMMRLUZJQSHZ-MRXNPFEDSA-N 320.219 4.971 0 40 DJAB Oc1ccc(C2(c3ccc(O)cc3)C[C@H]3C[C@@H]2[C@H]2CCC[C@H]23)cc1 95864737 WWCSTJWKTAXUGJ-AKQDLLBKSA-N 320.432 4.840 0 40 DJAB C[C@@H](NCc1cn(C)c2ccccc12)C12CC3CC(CC(C3)C1)C2 96510703 WRWSBICNVVXKCM-NOCBQHASSA-N 322.496 4.873 0 40 DJAB C[C@@H]1C[C@@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@@H]21 118923024 OXGWMWXYFIDNLU-YQANYMPWSA-N 318.501 4.595 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(N2CCCCC2)cc1 224124173 ORUXBTITQKFXRI-UHFFFAOYSA-N 316.489 4.622 0 40 DJAB Cc1ccc([C@H](NC(=O)C2CCCC2)c2ccccc2)c(C)c1 224683774 UMHQBBXVHFQHDX-HXUWFJFHSA-N 307.437 4.699 0 40 DJAB Cc1cc(C)c(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C 225644051 APNXBVJSGCCRHC-UHFFFAOYSA-N 307.315 4.883 0 40 DJAB Cc1ccc(CN2CC=C(c3nc4cc(C)ccc4o3)CC2)cc1 226251186 OIZOOJNFEBTALT-UHFFFAOYSA-N 318.420 4.734 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc(F)cc2F)c1 228954191 DHFZLKHZLQSIMB-UHFFFAOYSA-N 320.339 4.741 0 40 DJAB Cc1cc(Br)cc(C)c1C(=O)Cc1cccs1 575362491 QQSGITDWAXNVSB-UHFFFAOYSA-N 309.228 4.553 0 40 DJAB CCc1c(C2CC2)[nH]c2ccc(OCc3ccccc3)cc2c1=O 685938277 OHCIQIQJGKYBAJ-UHFFFAOYSA-N 319.404 4.547 0 40 DJAB FC(F)(Cl)Oc1ccc(Nc2nc3ccccc3o2)cc1 88990 FFVICRZOGKZUCD-UHFFFAOYSA-N 310.687 4.739 0 40 DJAB Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1 227012 NSHABLYJWWWBJD-UHFFFAOYSA-N 311.388 4.910 0 40 DJAB Cc1ccc(C(=O)CCc2ccc(Br)cc2)cc1 2516747 GGHCDQGKIWONCT-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB CC(=O)Nc1ccccc1OCc1ccc(Cl)c(Cl)c1 5111879 JNXROUXGFJNCPD-UHFFFAOYSA-N 310.180 4.531 0 40 DJAB CCc1ccc(-c2csc(NC(=O)C3CCCC3)n2)cc1 5579040 DZNOYIAQAWEUIC-UHFFFAOYSA-N 300.427 4.501 0 40 DJAB CCc1ccc(CC(=O)Nc2ccc3c4c(cccc24)CC3)cc1 10812503 UCSVVGJEMPQDJS-UHFFFAOYSA-N 315.416 4.682 0 40 DJAB CCc1n[nH]c(SCc2c(Cl)ccc(Cl)c2Cl)n1 12082518 KQFHDUOMORACDS-UHFFFAOYSA-N 322.648 4.620 0 40 DJAB CC(C)C[C@H](NC(=O)c1cccc(Cl)c1)c1ccccc1 20105687 GOCNCSIPHXGHGP-KRWDZBQOSA-N 301.817 4.857 0 40 DJAB Cc1ccc(NC(=O)CCCOc2cc(C)ccc2C)c(C)c1 28284364 IUXWZSLAMVCUBV-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB Cc1ccc2c(NC(=O)/C=C/c3ccc(Cl)cc3)cccc2n1 59294281 QWVXGQVNTVURND-XYOKQWHBSA-N 322.795 4.849 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccccc2Cl)cc1C 59351146 LGHZLPZTPHITRF-AUECHBEKSA-N 313.828 4.847 0 40 DJAB CCCOc1ccc(C(=O)N[C@H](C)c2ccc(CC)cc2)cc1 78457604 KAWUDMXZFFSRLE-OAHLLOKOSA-N 311.425 4.529 0 40 DJAB Cc1cccnc1[C@@H](NCc1nc(Cl)ccc1Cl)C(C)C 96012991 FRHOKMPDFVCEBG-HNNXBMFYSA-N 324.255 4.579 0 40 DJAB CC/C=C/C/C=C/C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O 150373573 MCRJLMXYVFDXLS-CHMNHXJCSA-N 318.457 4.964 0 40 DJAB CN1C(=O)C[C@@H](Sc2ccccc2)c2cc(Cl)ccc21 1869988 CJWVLYIZRVMULW-OAHLLOKOSA-N 303.814 4.540 0 40 DJAB O=C(c1ccccc1Cl)c1ccccc1CN1CCCCC1 2515517 SRQUZDJJZGWTRP-UHFFFAOYSA-N 313.828 4.557 0 40 DJAB NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 3319631 VWDKTWOKEKGMSJ-IBGZPJMESA-N 312.416 4.926 0 40 DJAB in-vitro CC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(OC)=CC4 5955124 PQMRKLSVUBRLLQ-XSYGEPLQSA-N 300.442 4.803 0 40 DJAB in-vitro C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(Cl)cc1 6628355 SPXOQHNZOCNFMV-CQSZACIVSA-N 323.823 4.913 0 40 DJAB C[C@@H](Nc1ncnc2sc3c(c12)CCCCC3)c1cccnc1 12508861 BCHDWELIZUOWJK-GFCCVEGCSA-N 324.453 4.528 0 40 DJAB CCOc1cc(/C=C/c2nc3cc(C)ccc3s2)ccc1O 12808241 YBMLPXMGQDTAHJ-RMKNXTFCSA-N 311.406 4.879 0 40 DJAB C[C@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 13747972 VGILKORSSSBXKZ-NSHDSACASA-N 324.371 4.753 0 40 DJAB Cc1nn2c(c1-c1ccc(F)cc1)N=CC[C@H]2c1ccccc1 14607099 JIJUZYJCPDEZHC-KRWDZBQOSA-N 305.356 4.693 0 40 DJAB Clc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1 31676129 UEVIQJHPCYNOAD-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB CC(C)c1ccccc1NC(=O)N1CC[C@@H]2CCCC[C@@H]2C1 40097305 WGQJMAHRXXRQAU-JKSUJKDBSA-N 300.446 4.854 0 40 DJAB Cc1cc(C)cc(O[C@H](C)c2nc3cc(Cl)ccc3[nH]2)c1 41146126 ZXULSWMNWLAWPB-GFCCVEGCSA-N 300.789 4.973 0 40 DJAB CC(C)CN1CCCC[C@H]1c1cccnc1OCc1ccccc1 72212102 NYMAHSQWOAFYPD-FQEVSTJZSA-N 324.468 4.844 0 40 DJAB CCC[C@H](O)c1nc2ccccc2n1Cc1cccc(Cl)c1 76555564 QTACCSRMBQUZNF-KRWDZBQOSA-N 314.816 4.572 0 40 DJAB Cc1cc(NCc2ccc(-c3cccnc3)o2)c2ncccc2c1 92850096 XODLYFLXTLJBEU-UHFFFAOYSA-N 315.376 4.810 0 40 DJAB C1=C[C@@H]2[C@H](C1)[C@@H]1N=N[C@@H]2[C@H]2[C@H]1[C@H]1C[C@@H]2C[C@H]1Sc1ccccc1 101167794 GRLFBTVITHDOBB-VJCYYKKSSA-N 322.477 4.828 0 40 DJAB CCCO[C@@](C)(CCC)C(=O)Nc1cc(C)c(OCC)c(C)c1 225740367 UZFLLTHQURZEJV-IBGZPJMESA-N 321.461 4.626 0 40 DJAB Oc1csc(Cc2nc(-c3ccc4ccccc4c3)cs2)n1 1395294 QNOLKOJERUTKGY-UHFFFAOYSA-N 324.430 4.716 0 40 DJAB aggregator O=C(Nc1cccc2ccccc12)C(C(F)(F)F)C(F)(F)F 3150756 FFPVAFJOKJTOAD-UHFFFAOYSA-N 321.220 4.519 0 40 DJAB biogenic Cc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)s1 3324215 JTXNZQDEQFMFQN-UHFFFAOYSA-N 315.419 4.537 0 40 DJAB CCc1ccc(N(C(=O)Nc2ccc(C)cc2)C2=NCCC2)cc1 4570569 JABBYPUUTJZJPW-UHFFFAOYSA-N 321.424 4.788 0 40 DJAB C/C=C/C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C 4598780 CHOIAKHIWWDUGT-GBXPTZRVSA-N 306.409 4.541 0 40 DJAB COc1ccc(C)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 6301563 PVIWSYKZYRDMAW-UHFFFAOYSA-N 324.302 4.666 0 40 DJAB C[C@@H]1CCCCN1C(=O)Cc1coc2ccc3ccccc3c12 6509554 CLCAFZCRGXAWQY-CQSZACIVSA-N 307.393 4.530 0 40 DJAB CC(=O)c1cccc(NC(=O)c2sccc2-c2ccccc2)c1 9592729 HMJSYCZLXFKOHX-UHFFFAOYSA-N 321.401 4.870 0 40 DJAB O=C(CCCOc1ccc(Cl)cc1)NCCC1=CCCCC1 14398552 HTECZTPGPCPRBI-UHFFFAOYSA-N 321.848 4.506 0 40 DJAB COc1ccc2oc(C)c(C(=O)Nc3ccc(C)c(C)c3)c2c1 15880476 ZOMRACDJIHJKHE-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB biogenic C[C@H](NC(=O)c1ccc(F)cc1Cl)c1ccccc1Cl 16017765 WVICMSFYLGDRBP-VIFPVBQESA-N 312.171 4.624 0 40 DJAB CC(C)c1ccc(N2C(=O)[C@@H](C)S[C@@H]2c2ccccc2)cc1 19927704 YKEKPSMUOZIKRH-AUUYWEPGSA-N 311.450 4.977 0 40 DJAB Cc1cccc(C(=O)N[C@H](c2ccccc2)c2ccccc2C)c1 20461756 ORBLCBRZFWKERL-OAQYLSRUSA-N 315.416 4.823 0 40 DJAB FC(F)(F)c1cccc(-c2cncc(Br)c2)c1 21982194 DRZSCTXKJONHCK-UHFFFAOYSA-N 302.093 4.530 0 40 DJAB CCCCC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 22527294 XLMUUHTUMUOHQK-ZFAMOUDISA-N 319.448 4.590 0 40 DJAB Cc1ccc(C(=O)OC(c2ccccc2)c2ccccc2)cc1 33634287 QGIKXBQYVRUJCJ-UHFFFAOYSA-N 302.373 4.941 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)[C@@H](C)Sc2ccccc2)cc1 36623211 GTXHVCWXSWVYFP-HUUCEWRRSA-N 313.466 4.607 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)N(C)CCCc1ccccc1 40105500 DCSITHJBFMMYTO-UHFFFAOYSA-N 316.832 4.745 0 40 DJAB O=C(Cc1ccccc1)Nc1ccc2[nH]c3ccccc3c2c1 44781748 SQRWBHLEHDOLEX-UHFFFAOYSA-N 300.361 4.502 0 40 DJAB O=C(c1cc2ccccc2o1)N1CCC(c2cccs2)CC1 75157021 LWNHWOQVTFVQLW-UHFFFAOYSA-N 311.406 4.514 0 40 DJAB Oc1ccccc1-c1cc2c(n1Cc1ccccc1)CCCC2 95951739 QRGLRMYBJAXBAO-UHFFFAOYSA-N 303.405 4.788 0 40 DJAB C[C@H](NC(=O)N(C)[C@H](C)c1cc2ccccc2o1)C(C)(C)C 95958726 RBJGIWVBFVKJSF-OLZOCXBDSA-N 302.418 4.570 0 40 DJAB CO[C@@H](C)c1cccc(NCc2ncc(-c3cccs3)o2)c1 96444403 LJUMQKLVUCCVNF-LBPRGKRZSA-N 314.410 4.723 0 40 DJAB c1ccc([C@@]23N=N[C@](c4ccccc4)([C@H]4C[C@@H]42)[C@@H]2CC[C@@H]23)cc1 104280116 FWXPESVBGZKFCH-STHVQZNPSA-N 300.405 4.919 0 40 DJAB C[C@H](NC(=O)c1cccc(Cl)c1)c1ccc2c(c1)CCCC2 222900704 SEEHBBPVLYLJHP-ZDUSSCGKSA-N 313.828 4.710 0 40 DJAB Cc1ccc(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1C 222954818 RPAOUBQGHMANPV-QGZVFWFLSA-N 321.464 4.602 0 40 DJAB Cc1ccc(CC(=O)N[C@H](CC(C)C)c2ccccc2)c(C)c1 225619030 KQKLZZANBSZVLY-HXUWFJFHSA-N 309.453 4.750 0 40 DJAB Cc1ccc(Oc2c(F)cccc2OC[C@@H](N)CC(C)C)cc1 257301408 RYILIJBAGZXZHK-HNNXBMFYSA-N 317.404 4.679 0 40 DJAB CC(C)(C)C(=O)Nc1ccccc1-c1nc2ccccc2s1 570391 ZPXZXDFOTMTBHJ-UHFFFAOYSA-N 310.422 4.948 0 40 DJAB CCN(CC)CCCCNc1c(C)cnc2cc(Cl)ccc12 1712474 RRRYAUFUKVLMLB-UHFFFAOYSA-N 319.880 4.731 0 40 DJAB CCOP(OCC)/C(=C/Br)c1ccccc1 5462667 FPINHVDRCNQFFC-ZRDIBKRKSA-N 303.136 4.765 0 40 DJAB Cc1ccc(NC(=O)CNc2ccc(Cl)cc2Cl)c(C)c1 5938836 YFTVPYQFTGTAGD-UHFFFAOYSA-N 323.223 4.661 0 40 DJAB O=C(Nc1ccccc1)N(Cc1ccco1)Cc1cccs1 6597671 GOOAQYFBGOLVCH-UHFFFAOYSA-N 312.394 4.575 0 40 DJAB Cc1ccc(Nc2nc(CN(C)c3ccccc3)cs2)cc1 6822365 XAXWNRZLDAADIZ-UHFFFAOYSA-N 309.438 4.832 0 40 DJAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1c(F)cccc1Cl 16740311 GAMWFWOFXQQITF-SNVBAGLBSA-N 321.754 4.600 0 40 DJAB Cc1ccccc1[C@H](NC(=O)Nc1ccccc1)c1ccccc1 20484019 AZQZVZYETITDPC-HXUWFJFHSA-N 316.404 4.906 0 40 DJAB Cc1nc2ccccc2n1C(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C 26964825 JTIWJAYMDDYRDS-QMTHXVAHSA-N 323.223 4.576 0 40 DJAB Cc1cc([C@@H](C)NC(=O)c2sccc2C2CC2)c(C)s1 49376610 BIKTYLJPTULERB-SNVBAGLBSA-N 305.468 4.795 0 40 DJAB CC1(C)CC[C@H](NC(=O)c2cc(F)ccc2F)c2ccccc21 58015851 RMPSTWYVCSGYNA-KRWDZBQOSA-N 315.363 4.507 0 40 DJAB CCc1ccc([C@H](C)NC(=O)Nc2cccc(Cl)c2)cc1 78429791 BEZAVEKHFLBFIW-LBPRGKRZSA-N 302.805 4.785 0 40 DJAB CC(C)C[C@@H](NC(=O)Cc1cccc(Cl)c1)c1ccccc1 224121831 OGFRTVPIJIWGTO-GOSISDBHSA-N 315.844 4.786 0 40 DJAB O=C(O)c1cccc(-c2ccccc2F)c1OCc1ccccc1 257321024 VZSSGZORTFWNJB-UHFFFAOYSA-N 322.335 4.770 0 40 DJAB S=C(NCc1ccccc1Cl)c1cccc2ccccc12 408571769 FRCFTFJTCWWULX-UHFFFAOYSA-N 311.837 4.959 0 40 DJAB Fc1ccc(Br)c(OCc2ccccc2)c1Cl 952959068 KPAFRDCNSXEDNN-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB c1ccc(-c2ccc(OCc3cn4ccccc4n3)cc2)cc1 352802 RIMOWPHQDWIAHB-UHFFFAOYSA-N 300.361 4.580 0 40 DJAB CCc1cc2ccccc2nc1SCC(=O)Nc1ccccc1 413296 URSGJGCBGWWVRJ-UHFFFAOYSA-N 322.433 4.528 0 40 DJAB CC(=O)Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 555949 RGHUMMHPCFCQJM-UHFFFAOYSA-N 302.333 4.606 0 40 DJAB Cc1cc2sc(NC(=O)/C=C/c3ccco3)nc2cc1Cl 569632 NVNZUMGMVRKBGL-SNAWJCMRSA-N 318.785 4.503 0 40 DJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc2ccccc2o1 3552073 DFYPZZVTZBVPSQ-UHFFFAOYSA-N 323.392 4.991 0 40 DJAB CCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccccc1 4858028 KDUSKFDJXRTSJM-ZZEZOPTASA-N 312.413 4.998 0 40 DJAB Cc1ccc(C)c(NC(=S)N[C@@H]2CCCc3ccccc32)c1 7529507 RIZPATVPCSLKLJ-QGZVFWFLSA-N 310.466 4.667 0 40 DJAB O=C(CCC(=O)c1ccc2ccccc2c1)Nc1ccc(F)cc1 7942608 RXIXOWQFGAUJMD-UHFFFAOYSA-N 321.351 4.581 0 40 DJAB CC(C)Oc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 8569321 BMTOWLMTRQNNAX-UHFFFAOYSA-N 313.397 4.513 0 40 DJAB Cc1nc(-c2ccsc2)sc1C(=O)Nc1ccccc1F 12986205 DDJUQGASXXSWAJ-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C(C)C)cc1 20453971 QHTLROFWDPBBCB-LJQANCHMSA-N 311.425 4.915 0 40 DJAB CC[C@@H](NCc1ccc(NC(C)=O)cc1)c1ccc(Cl)cc1 30655893 NAESSBRKPRNZKC-GOSISDBHSA-N 316.832 4.539 0 40 DJAB O=C(Nc1ccccc1Cl)N[C@H]1CCC[C@@H](C(F)(F)F)C1 43146974 UFLYLLDNEBKEBP-ZJUUUORDSA-N 320.742 4.583 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](CC)Oc1cc(C)ccc1C 44945591 UQPWZUQAMIVIDK-GOSISDBHSA-N 311.425 4.662 0 40 DJAB CCCCc1nc(C)sc1C(=O)Nc1ccc2cc[nH]c2c1 72402284 SHXRFTUZFCLRHZ-UHFFFAOYSA-N 313.426 4.528 0 40 DJAB C[C@@H](c1ccccc1)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1 97325334 DZTBXRHQWZSPLH-HNNXBMFYSA-N 316.466 4.660 0 40 DJAB C[C@@]12CC[C@@H]3[C@@H](CC[C@]4(C)C(=O)CC[C@]34C)[C@@]1(C)CCC(=O)C2 253617216 CSZVYTXWPBAFKM-LLYGSGCFSA-N 316.485 4.948 0 40 DJAB Cc1ccc(NCn2nc(-c3ccc(C)cc3)oc2=S)cc1 67164 YWEYNZADPPOMQK-UHFFFAOYSA-N 311.410 4.559 0 40 DJAB CCOc1ccc(-c2cn3c(c2CC)-c2cccn2CC3)cc1 497578 LNZPTCQYBGGGJN-UHFFFAOYSA-N 306.409 4.598 0 40 DJAB COc1ccc(NC(=O)Oc2ccccc2-c2ccccc2)cc1 1640128 NWAFBIUVRVETFK-UHFFFAOYSA-N 319.360 4.973 0 40 DJAB CC(C)(C)C(=O)Nc1nc(-c2cccc3ccccc23)cs1 3141693 BQVREFLMMMRIAP-UHFFFAOYSA-N 310.422 4.948 0 40 DJAB O=C(Nc1nc(-c2ccccc2Cl)cs1)C1CCCC1 5559011 JJQYXWKRLIDUCQ-UHFFFAOYSA-N 306.818 4.592 0 40 DJAB O=C1c2ccccc2N[C@H](c2ccc3ccccc3c2)N1C1CC1 7886122 HNDRZPVQUHMGJR-FQEVSTJZSA-N 314.388 4.569 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)NC1CCCCCC1 8382803 JJCJCGZRZZPIPW-UHFFFAOYSA-N 311.425 4.691 0 40 DJAB COc1cccc(/C=C/c2nc3ccccc3o2)c1OC(C)C 12757850 GQBVQAKPVJZKIB-VAWYXSNFSA-N 309.365 4.794 0 40 DJAB COc1ccccc1O[C@H](C)CNc1cc(Cl)ccc1C 19738082 KFXJDVAGDXKSBZ-CYBMUJFWSA-N 305.805 4.536 0 40 DJAB Cc1ccc(COc2cccc(CNCc3cccs3)c2)cc1 20874452 MXXLYPBDPXEMIX-UHFFFAOYSA-N 323.461 4.925 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(C)cc1C 22530087 DVNFYWYDNPWSKO-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1 33321284 CVWBWBGOSJWBDM-UHFFFAOYSA-N 305.377 4.540 0 40 DJAB Cc1nc2ccc(NC(=O)NC(C)(C)CC(C)(C)C)cc2s1 33595764 LSFSBTLGBJZKJY-UHFFFAOYSA-N 319.474 4.941 0 40 DJAB Cc1cccc2sc(NC(=O)CCC3CCCCC3)nc12 50016357 CBVXYHZTYCKPHR-UHFFFAOYSA-N 302.443 4.904 0 40 DJAB COc1ccccc1C(=O)c1ccc(Oc2ccccc2)cc1 95917325 LDTVXLNJFYVWTK-UHFFFAOYSA-N 304.345 4.719 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c1C 225236428 QTKZHJGOSKGYAW-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB CCSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 409384367 AMUQEIAMSGQKHB-UHFFFAOYSA-N 318.751 4.928 0 40 DJAB O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1 105893 FDVPIOYDRRNLPY-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc2ccccc2c1 364679 PYNBYEKYFFWVRK-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB c1ccc2sc(SCCCN3CCCCCC3)nc2c1 3218597 IWFFFJFSRMFKNM-UHFFFAOYSA-N 306.500 4.655 0 40 DJAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccn1 3329788 JMWVZMDUNSGOMB-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB S=C(Nc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 6926431 QMBYPRSCPXSELE-UHFFFAOYSA-N 320.889 4.595 0 40 DJAB O=C(Cn1ccc2ccccc21)Nc1cc(Cl)ccc1Cl 7099457 ZTSFPTYIICRLMS-UHFFFAOYSA-N 319.191 4.587 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)COc1cccc(Cl)c1 13062810 WIUSTZVTHZGPRY-ZDUSSCGKSA-N 317.816 4.871 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc2ccccc2c1 13627242 CSNYHLXLVANKJV-FQEVSTJZSA-N 319.404 4.944 0 40 DJAB Cc1cc(C)c(NC(=O)c2ccc(Cl)s2)c(Cl)c1 14669410 FUMGNZRFCMGUPC-UHFFFAOYSA-N 300.210 4.924 0 40 DJAB Cc1ccc([C@H](C)NC(=O)/C=C/c2ccc(Cl)cc2)c(C)c1 20492736 SMUUYRSIKQUTIW-USYSOWRXSA-N 313.828 4.847 0 40 DJAB CCCNCc1ccc(-c2ccc(Br)cc2C)o1 20875913 MPBUQZXFTTWJBR-UHFFFAOYSA-N 308.219 4.517 0 40 DJAB Fc1ccc([C@H]2CCCN2Cc2cc(F)cc3cccnc23)cc1 25938106 ARSJFZADYFPQAQ-LJQANCHMSA-N 324.374 4.850 0 40 DJAB CCCCNc1nc(-c2ccc(CC)cc2)cc(C(F)(F)F)n1 36614018 BJRYQKWELJWSMQ-UHFFFAOYSA-N 323.362 4.937 0 40 DJAB C[C@@H](CC(=O)Nc1ncc(Cl)cc1Cl)CC(C)(C)C 68741314 CMKUAUWVZJEJDU-VIFPVBQESA-N 303.233 4.789 0 40 DJAB Cc1ccc(C2=Nc3ccccc3C(=O)Nc3ccccc32)cc1 95946189 CRNRFBOTAWJZPD-UHFFFAOYSA-N 312.372 4.730 0 40 DJAB CCCC(CCC)C(=O)c1cc(Br)ccc1F 168435896 DSDONLBETZVQTB-UHFFFAOYSA-N 301.199 4.987 0 40 DJAB Cc1ccc(C)c(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1 222966462 QGTLFHNEAZIONF-QGZVFWFLSA-N 321.464 4.602 0 40 DJAB CCc1ccc(NC(=O)COc2cc(Cl)ccc2Cl)cc1 130377 BMGBOYTXOGQLGP-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB CCC(=O)Oc1ccccc1[C@H]1OC[C@H]2[C@H](C)C=C(C)[C@@H]1[C@@H]2C 486062 JIMCKQMOIJWJJV-PPQTYKQMSA-N 314.425 4.538 0 40 DJAB Fc1ccccc1-c1nc(N2CCCCCC2)c2ccccc2n1 520385 JPEVYJBKFDTUPM-UHFFFAOYSA-N 321.399 4.816 0 40 DJAB COC(=O)Nc1cc(-c2ccc(Cl)cc2)nc2ccccc12 1382892 VGSODIGHLWDXET-UHFFFAOYSA-N 312.756 4.734 0 40 DJAB Cc1ccc([S@@](=O)C(c2ccccc2)c2ccccc2)cc1 1653042 JZOHVILJVYBVKT-QFIPXVFZSA-N 306.430 4.892 0 40 DJAB CC(C)(Cl)C(=O)Oc1c(Cl)cc(Cl)cc1Cl 1684809 RZQDBURKOWSMRG-UHFFFAOYSA-N 301.984 4.570 0 40 DJAB S=c1[nH]c(S)ncc1Oc1ccc(Cl)cc1Cl 1708425 SCHVLGCKVJKEDB-UHFFFAOYSA-N 305.211 4.527 0 40 DJAB CCCCc1nn2cc(-c3ccc4c(c3)CCCC4)nc2s1 1791789 GRHXFFGFFSZCEO-UHFFFAOYSA-N 311.454 4.679 0 40 DJAB CCOC(=O)CCCCCC(=O)c1cccc(Cl)c1Cl 2580336 HZEZVRYEAQLCQG-UHFFFAOYSA-N 317.212 4.690 0 40 DJAB O=C(Cc1c[nH]c2ccccc12)Nc1ccc2ccccc2c1 2726192 WUGCEENATUIYSF-UHFFFAOYSA-N 300.361 4.502 0 40 DJAB O=C(O)c1cccc(CSc2cc(Cl)ccc2Cl)c1 4204600 QOTYCYCJDYLOOF-UHFFFAOYSA-N 313.205 4.984 0 40 DJAB CCCCNC(=O)c1cc2cc(Oc3cccc(C)c3)ccc2[nH]1 4702623 DERQUAZADGWVHK-UHFFFAOYSA-N 322.408 4.799 0 40 DJAB O=C(OCc1cccc(F)c1)c1ccccc1Nc1ccccc1 6616111 SYLAOJSOLJDRBM-UHFFFAOYSA-N 321.351 4.926 0 40 DJAB CC(C)Sc1ccccc1C(=O)Nc1c(F)cccc1F 8492417 LKKRBLUHQISNSY-UHFFFAOYSA-N 307.365 4.718 0 40 DJAB Cc1cccc(Oc2nc(C(F)(F)F)nc3ccccc23)c1 12795018 LISRGNVJAKPJET-UHFFFAOYSA-N 304.271 4.749 0 40 DJAB Cc1ccc(OCc2ccc(C(=O)Nc3cccc(C)c3)o2)cc1 30810920 JXLCUVHLOZCFEC-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB O=C(Nc1ccc2c(c1)CCC2)N1CCC(c2ccccc2)CC1 84525556 VFWZVXMCOCFTKU-UHFFFAOYSA-N 320.436 4.587 0 40 DJAB C[C@@H](NCc1ccc(Oc2ccccc2)cc1)c1ccncc1 95955768 BKPOYFSFCZRCDF-MRXNPFEDSA-N 304.393 4.725 0 40 DJAB O=C(c1ccc(Br)cc1Cl)C1CCCCC1 167734994 KXWNEQPDXRXVLZ-UHFFFAOYSA-N 301.611 4.866 0 40 DJAB CCCn1c(C)c(CNC(C)C)c2cc(OC(C)C)ccc21 223769716 UZMISVVXBLDIFV-UHFFFAOYSA-N 302.462 4.645 0 40 DJAB CCc1ccccc1C[C@@H](Sc1ccc(Cl)cc1)C(=O)O 225041348 XYDTZAIUTOIUJZ-MRXNPFEDSA-N 320.841 4.690 0 40 DJAB CCCCOc1ccc(NC(=O)[C@](C)(CC)OCCC)cc1C 225731730 BGHCCCMLLVZJHO-IBGZPJMESA-N 321.461 4.708 0 40 DJAB C[C@@H]1CCc2c(C(=O)N3CC[C@H]4CCCC[C@H]4C3)csc2C1 245237265 HMVOQHXAXGPZBV-KFWWJZLASA-N 317.498 4.525 0 40 DJAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1cccc2ccccc12 409176858 ZLJFITLXIZMOKA-YOEHRIQHSA-N 313.466 4.627 0 40 DJAB O=C1S/C(=C/c2ccsc2)C(=O)N1c1ccc(Cl)cc1 409196127 ZBZTZKRUXUNDQC-KPKJPENVSA-N 321.810 4.642 0 40 DJAB CC(C)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1 31623 GNQCVAOENZJOLV-UHFFFAOYSA-N 303.402 4.680 0 40 DJAB CC(C)[C@@]12CC[C@@](C)(O1)[C@H](OC(=O)Nc1cccc(Cl)c1)C2 4110134 PZTRIVAGADMFMO-OIISXLGYSA-N 323.820 4.625 0 40 DJAB CCOC(=O)c1sc(-c2ccc(-c3ccccc3)cc2)cc1N 4218471 FQTFOVORLZHBBH-UHFFFAOYSA-N 323.417 4.841 0 40 DJAB CCN1C(=O)/C(=C/c2ccc(OCC(C)C)cc2)c2ccccc21 6953674 WBTSBSNPEBEDPM-CPNJWEJPSA-N 321.420 4.629 0 40 DJAB Cc1ccc(CNCc2ccc(OCc3ccccc3)cc2)cc1 7525165 QWSHGPMIQQFVHD-UHFFFAOYSA-N 317.432 4.864 0 40 DJAB C[C@@H]1C(=O)Nc2ccc(-c3csc(-c4ccsc4)n3)cc21 8102933 YZSWXBUQBZZMAO-VIFPVBQESA-N 312.419 4.594 0 40 DJAB CCOc1ccc2ccccc2c1CNc1cccc(C(=O)O)c1 9667927 NWNDFZSQKDVZCM-UHFFFAOYSA-N 321.376 4.549 0 40 DJAB C[C@@H](NC(=O)/C=C/c1ccccc1)c1ccc(C(C)(C)C)cc1 13670397 RLZKHHKJEABDRP-AAGJOFLKSA-N 307.437 4.875 0 40 DJAB CCCCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 14257882 RQRLVZJUZPFWKJ-UHFFFAOYSA-N 307.397 4.749 0 40 DJAB CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CC[C@@H]1O 38600373 KGUMXGDKXYTTEY-MUPIKSKISA-N 316.441 4.573 0 40 DJAB in-vitro CCOC(=O)c1cccc(Nc2ccnc3c(C)ccc(F)c23)c1 64874844 RAZKNKXVNNAUJG-UHFFFAOYSA-N 324.355 4.603 0 40 DJAB OC1=Nc2ccsc2[C@@H](c2ccc(F)c(F)c2F)SC1 71282651 LOIHDTKDPCFXMR-GFCCVEGCSA-N 315.341 4.590 0 40 DJAB Cc1c(C=O)c2cc(OCc3ccccc3)ccc2n1CC(C)C 217774245 DPYODZPYWXKAQP-UHFFFAOYSA-N 321.420 4.997 0 40 DJAB CCCC[C@@H](CC)CNC(=O)CSCc1ccccc1C 223397294 NNUCZVDNTXRBOI-MRXNPFEDSA-N 307.503 4.561 0 40 DJAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(C(C)C)cc2)C1=O 409011022 FKIJFACOVZGTEO-XBUHWIKASA-N 303.427 4.645 0 40 DJAB COc1ccc(F)cc1Oc1c(F)cc(C(F)(F)F)cc1F 1504250490 TZEYBUHRQXMCJJ-UHFFFAOYSA-N 322.204 4.924 0 40 DJAB Fc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)c(F)c1 40846 SDNIRXJLXKGCFE-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB CN(C)c1ccc(Nc2nc(-c3cccs3)cs2)cc1 1421773 YMOZUBBSSWTYFJ-UHFFFAOYSA-N 301.440 4.681 0 40 DJAB CCc1cc(-c2ccccc2)cc(CC)[n+]1Cc1ccccc1 2567080 NGIOFTXCANOGKV-UHFFFAOYSA-N 302.441 4.814 0 40 DJAB CCOc1ccc2ccccc2c1[C@@H]1N=C(O)c2ccccc2N1 4108225 BXTTUPQTFCAATL-IBGZPJMESA-N 318.376 4.667 0 40 DJAB O=C(NCc1cccs1)c1sc2ccccc2c1Cl 5419108 VVPDOMSNFDDLLT-UHFFFAOYSA-N 307.827 4.546 0 40 DJAB CCc1cc(C(=O)N[C@@H]2CCSc3ccccc32)sc1C 8390978 YBMMZFGXRVSNHD-CQSZACIVSA-N 317.479 4.586 0 40 DJAB Cc1ccc(NC(=O)CCC(=O)c2ccc(C(C)C)cc2)cc1 49920780 CLJTUHVJDYSFFJ-UHFFFAOYSA-N 309.409 4.720 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)Nc2ccc(Cl)cc2)c1 59186534 QJHUDFVFFUIFHW-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB Cc1cccc(Nc2nc(-c3cccc(Cl)c3)cs2)n1 67321916 KIYDUSZVNUPKBP-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB O=C1Nc2cccc(Cl)c2/C1=C\c1cccc2ccccc12 100392307 SLXYHCXMXLUTEL-RVDMUPIBSA-N 305.764 4.986 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C)cc1C 113951592 JKPCCORPPNQKBR-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(C)cc1 223478230 HLUDEJPZWXICRZ-FQEVSTJZSA-N 323.436 4.670 0 40 DJAB O=C(Nc1ccccc1SCc1ccc(Cl)cc1)C1CC1 225384308 DZEVVYZXKRMKCD-UHFFFAOYSA-N 317.841 4.981 0 40 DJAB CCCCC[C@@](C)(OCC)C(=O)Nc1cc(C)c(OC)c(C)c1 225704871 JDFJLGCBBWAQMJ-LJQANCHMSA-N 321.461 4.626 0 40 DJAB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OCC(C)C)cc1 225737711 NWXARMKYONXITK-LJQANCHMSA-N 321.461 4.645 0 40 DJAB COc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 364202 LXLAVNODLLFGRT-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB COc1ccccc1C(=O)Oc1cc(C)c(Cl)cc1C(C)C 1017216 GBRWIXATWNYXSS-UHFFFAOYSA-N 318.800 5.000 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1F 3611866 FYFLDUAADQQDHO-UHFFFAOYSA-N 316.763 4.532 0 40 DJAB O=C(O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@H](c1ccccc1)N2 3906220 PEIGAFLQZLAFNK-YQZTXLELSA-N 319.404 4.681 0 40 DJAB Cc1cccc(NC(=O)c2sc(-c3ccsc3)nc2C)c1 7756407 SVWAUYZTHAYCIP-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB Fc1ccc(-c2ccc(-c3nnc4n3CCCCC4)s2)cc1 8877964 CONWQMGSVLGSMJ-UHFFFAOYSA-N 313.401 4.539 0 40 DJAB COc1ccc(Nc2ccccc2NC(=O)[C@@H]2CC=CCC2)cc1 9945476 ROGXHDLKFRDBCC-OAHLLOKOSA-N 322.408 4.734 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3cc(C)cc(C)c3)n2)cc1 12583666 FROKDTWNQCRIMT-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB O=C(O)c1ccc(/C=C/c2ccc3ccc(Cl)cc3n2)cc1 23055081 ZTSTVMOTJRYWDF-YCRREMRBSA-N 309.752 4.757 0 40 DJAB Cc1cc(C(=O)N(C)c2ccccc2)c(C)n1C1CCCCC1 24713724 IZIFPLSVFCQYNK-UHFFFAOYSA-N 310.441 4.887 0 40 DJAB C[C@H](NC(=O)CCc1ccccc1)c1ccc(C(F)(F)F)cc1 29238759 VBMHADCGAZJSDR-ZDUSSCGKSA-N 321.342 4.515 0 40 DJAB COc1ccc(CCCC(=O)NC2CCCCCCC2)cc1C 36612303 KPMVURTUEICTEP-UHFFFAOYSA-N 317.473 4.555 0 40 DJAB CCc1ccccc1NC(=S)N(C)c1ccccc1Cl 72332203 YIQCDANGOWUPQD-UHFFFAOYSA-N 304.846 4.736 0 40 DJAB CCc1cc(Br)c2oc(Cc3ccccc3)nc2c1 73638775 BMEBJRZZAFOEQZ-UHFFFAOYSA-N 316.198 4.744 0 40 DJAB OC1=C2C(=Nc3nc4ccccc4n3[C@H]2c2ccccc2)CCC1 102654353 CJRHBBXAQUDCOJ-IBGZPJMESA-N 315.376 4.708 0 40 DJAB CCCNCc1c(C)n(C(C)C)c2ccc(OC(C)C)cc12 223766724 VLPAWLVPRSCQDV-UHFFFAOYSA-N 302.462 4.817 0 40 DJAB CCCOC1(C(=O)Nc2ccc(OCC)cc2)CCCCCC1 225658852 PFFCGUFCWPAQSI-UHFFFAOYSA-N 319.445 4.543 0 40 DJAB CCN(Cc1ccccc1)c1ncnc2sc3c(c12)CCCC3 98642 LSABGFCDDOASRL-UHFFFAOYSA-N 323.465 4.597 0 40 DJAB Cc1ccc2nc(-c3cccs3)c(NCc3ccccc3)n2c1 319786 PWURZQOPRPXQBP-UHFFFAOYSA-N 319.433 4.983 0 40 DJAB Cc1cc2sc(NC(=O)c3ccc(F)cc3)nc2cc1Cl 569626 AXQYZJKKELFJTN-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB CC[C@@H]1CCCCN1C(=O)/C=C/c1c(Cl)cccc1Cl 1480327 SCMAIBKNVRPOJJ-BZYZDCJZSA-N 312.240 4.798 0 40 DJAB CCCCNP(=O)(Oc1ccccc1)Oc1ccccc1 1562432 LQUFYOOEPKYNTH-UHFFFAOYSA-N 305.314 4.642 0 40 DJAB Cc1nc(Nc2ccc(F)cc2)c2c(C)c(CC(C)C)[nH]c2n1 1584917 YROVCGLFFDNMHG-UHFFFAOYSA-N 312.392 4.656 0 40 DJAB Clc1ccc2c(c1)C1=NCCCN1c1cc(Cl)ccc1-2 1649170 UWZPUFRMUXCHCQ-UHFFFAOYSA-N 303.192 4.631 0 40 DJAB O=C(Nc1ccc(SC(F)F)cc1)c1cc2ccccc2o1 3462260 PFSXEPVIMLVESE-UHFFFAOYSA-N 319.332 5.000 0 40 DJAB CCOc1ccccc1NC(=S)N[C@@H](CC)c1ccccc1 6418857 ATGOIEARNIPKPU-HNNXBMFYSA-N 314.454 4.523 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1cc(F)c(F)cc1Cl 6787602 JDJONIOQFRUXCM-UHFFFAOYSA-N 316.134 4.832 0 40 DJAB CCCCCNCc1ccccc1OCc1ccccc1F 7261357 KUWJWHPWBIDCOQ-UHFFFAOYSA-N 301.405 4.685 0 40 DJAB O=C1c2ccccc2N[C@H](c2ccccc2)N1c1cccc(F)c1 9420865 OSGOGTCEIXFJKR-IBGZPJMESA-N 318.351 4.597 0 40 DJAB CN(C)CC/C=C1/c2ccccc2CCSc2ccccc21 17001510 GWWQGFRDXYDRJG-WQRHYEAKSA-N 309.478 4.718 0 40 DJAB Cc1cc(O[C@@H](C)c2nc3c(C)cccc3[nH]2)ccc1Cl 33004193 DXGVFUQZFGCCOR-LBPRGKRZSA-N 300.789 4.973 0 40 DJAB Cc1cc(C)c(NC(=O)N2CC[C@H]3CCCC[C@H]3C2)c(C)c1 40095802 FSUQRTUDBGHSLE-SJORKVTESA-N 300.446 4.656 0 40 DJAB CCc1cccc(CC)c1NC(=O)N(C)Cc1cccc(F)c1 40098975 VPVGSIWMAXTILE-UHFFFAOYSA-N 314.404 4.614 0 40 DJAB Nc1cccc(Oc2ccnc3c(C(F)(F)F)cccc23)c1 64875322 FELBRXDLTVPQCD-UHFFFAOYSA-N 304.271 4.628 0 40 DJAB CC(C)CN1CCCC[C@@H]1c1cccnc1N(C(C)C)C(C)C 72213038 YPQKJODGFRVRMD-LJQANCHMSA-N 317.521 4.888 0 40 DJAB CC(C)OC1CCC(N[C@@H](C)c2ccc(Cl)s2)CC1 95980097 GXJDAWCSZXSEMK-HIFPTAJRSA-N 301.883 4.788 0 40 DJAB CC[C@H](NC(=O)[C@@H](C)SCc1ccccc1)c1ccccc1 216253765 LISSRSFCUZIWLB-QAPCUYQASA-N 313.466 4.576 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@H](C)Oc1ccccc1C(C)C 224421557 XSTVUIZQBCQDTN-IRXDYDNUSA-N 319.489 4.910 0 40 DJAB Cc1ccc2c(c1)N(Cc1ccc(C(=O)O)o1)C(C)(C)C[C@H]2C 260613034 CJANRRCDHPOOHX-CYBMUJFWSA-N 313.397 4.579 0 40 DJAB C[C@@H](NC(=O)CSc1cccc2ccccc12)c1ccccc1 409172400 HGFZYSDCTLWBPF-OAHLLOKOSA-N 321.445 4.809 0 40 DJAB Cc1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)c(N)c1 1504250182 CEJDPTWUPAPNBK-UHFFFAOYSA-N 303.230 4.667 0 40 DJAB Cc1ccc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)o1 574846 WNEYJSSPRKTGSU-QGOAFFKASA-N 301.345 4.807 0 40 DJAB O=C1CCCc2ccccc2N1Cc1ccc(Cl)cc1Cl 1386975 MBUIARAVKHOPSP-UHFFFAOYSA-N 320.219 4.863 0 40 DJAB CCCCOc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 3549333 NULIXKZSNPZWKM-UHFFFAOYSA-N 303.789 4.771 0 40 DJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(F)c1 3615142 NUZXZGSKIFVLPD-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB C[C@@H](OC(=O)Cc1c[nH]c2ccccc12)c1ccccc1Cl 5401745 SDVREXWZODGOSW-GFCCVEGCSA-N 313.784 4.668 0 40 DJAB CC1(C)[C@]2(C(=O)Oc3cccc4ccccc34)CC[C@@]1(C)C(=O)C2 8236806 PSTIEVYDDSOXCL-LEWJYISDSA-N 322.404 4.531 0 40 DJAB Cc1cc2occ(CC(=O)N[C@@H](C)c3cccs3)c2cc1C 12811013 NXUWPEYBZKEFAZ-ZDUSSCGKSA-N 313.422 4.531 0 40 DJAB CC[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 13807508 MZRZIDNDIZYVMP-AEFFLSMTSA-N 312.800 4.620 0 40 DJAB CC(C)Oc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1 14833595 OVQJVKRZXAXDLL-DHZHZOJOSA-N 315.800 4.779 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccccc1 15652756 RSUPJSPNOFPHKD-GFCCVEGCSA-N 305.830 4.768 0 40 DJAB COc1ccc(Cl)cc1CSc1ncnc2ccsc12 22005427 WNDKELZBARHYMF-UHFFFAOYSA-N 322.842 4.646 0 40 DJAB Ic1c(-c2ccccc2)oc2ccccc12 26897180 RYBYQJBZNPJMBB-UHFFFAOYSA-N 320.129 4.704 0 40 DJAB Cc1ccc2c(c1)C=C(C(=O)Nc1ccc(C)c(C)c1)C=CO2 33321251 SKNFWCYOMBQMBG-UHFFFAOYSA-N 305.377 4.540 0 40 DJAB COc1cccc(CNc2ccc3nc(C4CC4)sc3c2)c1 63890287 KTFFSVIMXZKQQH-UHFFFAOYSA-N 310.422 4.794 0 40 DJAB O=C(Nc1ccccn1)N1CCC[C@@H]1c1cccc2ccccc12 67540902 DJTUWNXLDUHIQD-GOSISDBHSA-N 317.392 4.604 0 40 DJAB O=C(CCc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2 199736809 IASROXVWDHWBGX-UHFFFAOYSA-N 323.175 4.538 0 40 DJAB Cc1ccc(C[C@@H](Oc2ccccc2C(C)C)C(=O)O)c(C)c1 225025881 ZZAVSDGKNXPTKM-LJQANCHMSA-N 312.409 4.502 0 40 DJAB Cc1cccc(CCCNC(=S)Nc2ccc(C)cc2C)c1 225390493 FMHJMWZKLTUTQP-UHFFFAOYSA-N 312.482 4.531 0 40 DJAB CC/C=C/C/C=C/C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O 256078664 IDEHSDHMEMMYIR-YFDSRPJYSA-N 318.457 4.964 0 40 DJAB CCCSc1nnc(Cc2ccccc2)n1-c1cccc(C)c1 409108697 VMBLOIBBQJZPKW-UHFFFAOYSA-N 323.465 4.669 0 40 DJAB Cc1nc(N2CCCCCC2)c2c3c(sc2n1)C[C@@H](C)CC3 87582 PFDQPLBWZUXAAI-LBPRGKRZSA-N 315.486 4.505 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1ccnc2cc(C)c(C)cc12 1873669 UYDGSKITKHBLJO-KRWDZBQOSA-N 313.489 4.774 0 40 DJAB Cc1ccc([C@@H](CCNCc2cccs2)c2ccco2)cc1 2425934 PCZSWDXDFJLGND-GOSISDBHSA-N 311.450 4.961 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(Cl)s1 3236299 CAPQTAJARCBKNJ-UHFFFAOYSA-N 306.601 4.961 0 40 DJAB Fc1ccc(CSc2ncnc3sc4c(c23)CCC4)cc1 3266083 ZOKQGUIDSJQAIJ-UHFFFAOYSA-N 316.426 4.611 0 40 DJAB Fc1ccc2nc(Nc3ccc(Br)cc3)sc2c1 4243177 LJTBDMWLRVAOPD-UHFFFAOYSA-N 323.190 4.942 0 40 DJAB O=C(O)c1cc2sccc2n1Cc1cccc2ccccc12 5000277 GGZKLDOCUMXILG-UHFFFAOYSA-N 307.374 4.603 0 40 DJAB CC(C)c1ccc(NC(=O)COc2ccc(F)cc2Cl)cc1 6217298 TUKIKZYCBUCTCJ-UHFFFAOYSA-N 321.779 4.620 0 40 DJAB O=C(C1CCCC1)N1CCCC[C@H]1c1nc2ccccc2s1 8232637 KRPLTPZVMUJDBQ-HNNXBMFYSA-N 314.454 4.540 0 40 DJAB CCCOc1ccccc1NC(=O)c1c(F)cccc1Cl 9448370 OQZPDLNLSMENHT-UHFFFAOYSA-N 307.752 4.520 0 40 DJAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1cccs1 12880714 OXFYANJMMOIUQA-WTNCMQEWSA-N 311.406 4.727 0 40 DJAB CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21 13491410 PRCXSDHAGJJCKC-UHFFFAOYSA-N 305.736 4.943 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)c(F)c1 16181641 QRCAJAIIWLBNDM-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Clc1cccc(Cl)c1CNC1C2CC3CC(C2)CC1C3 22073727 OATCQYBWMAMJQV-UHFFFAOYSA-N 310.268 4.908 0 40 DJAB Cc1ccc2c(NC(=O)c3c(F)cccc3Cl)cccc2n1 36709901 ZMVLKTCEEDZVIM-UHFFFAOYSA-N 314.747 4.588 0 40 DJAB Cc1ccsc1CN(C)C(=O)Nc1ccc(C(C)C)cc1 43192147 RIGJGZCPQWOADQ-UHFFFAOYSA-N 302.443 4.844 0 40 DJAB c1ccc2cc(-c3csc(N4CCSCC4)n3)ccc2c1 72052441 RPVDQUCSMZFHIH-UHFFFAOYSA-N 312.463 4.517 0 40 DJAB COc1cc(Nc2nc(-c3cc(C)oc3C)cs2)ccc1F 96124480 TXOVBGAUNVRPHM-UHFFFAOYSA-N 318.373 4.911 0 40 DJAB O=C(COCc1ccccc1)c1cc(Cl)cc(F)c1Cl 309829201 FSOAWGIGLXJJHW-UHFFFAOYSA-N 313.155 4.532 0 40 DJAB O=C(/C=C/c1ccco1)N1c2ccccc2CCc2ccccc21 81319 XSSCFENEVOKWBJ-BUHFOSPRSA-N 315.372 4.756 0 40 DJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cccc(F)c1 290817 WTJIAZSNSBSGAP-UHFFFAOYSA-N 303.336 4.649 0 40 DJAB COc1cccc2cc([C@@H](C)OC(=O)Nc3ccccc3)oc12 1406570 UWDRKCCMKFBMLH-GFCCVEGCSA-N 311.337 4.751 0 40 DJAB O=C(CCc1ccc(Cl)cc1)c1cccc(Br)c1 2517278 NTWAIIRQOGACPF-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB FC(F)(F)c1cccc(Sc2cnc3ccccc3n2)c1 3015986 MXZSPEAYEXXLJW-UHFFFAOYSA-N 306.312 4.800 0 40 DJAB C[C@H]1CCc2c(sc3ncnc(N(C)C4CCCCC4)c23)C1 3255116 CFGITTMPHONTGO-LBPRGKRZSA-N 315.486 4.585 0 40 DJAB Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2n1 4455706 RBXWVGPJCZAGBQ-UHFFFAOYSA-N 320.436 4.698 0 40 DJAB CC(=O)c1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1 5032600 JIESOKBLTXAMNI-UHFFFAOYSA-N 307.349 4.505 0 40 DJAB Cc1cccc(C)c1NC(=O)COc1ccccc1C(C)(C)C 5548763 XWCGXOLJZFVWDW-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB Cc1ccnc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c1 6045002 MSFVMWVNNOPMOE-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl 8041803 BDDLCETYJUFHLC-OAHLLOKOSA-N 324.207 4.790 0 40 DJAB CC[C@H](C)NCc1cccc(OCc2ccccc2Cl)c1 8326769 OKMLDSCIWIVAKE-AWEZNQCLSA-N 303.833 4.807 0 40 DJAB CCc1ccc(CC(=O)Nc2cccc(Cl)c2Cl)cc1 10812542 DSVHIMKMCVHCRA-UHFFFAOYSA-N 308.208 4.737 0 40 DJAB Cc1cc(C)cc(NC(=O)c2csc(-c3ccsc3)n2)c1 12863785 UVHFSACYOLCQMI-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB Fc1cc(F)cc(NC(=S)Nc2ccc(F)c(Cl)c2)c1 17515684 XVXXPOBMDNFKKH-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB O=C(Nc1ccc(N2CCCC2)cc1)Nc1ccccc1Cl 32609917 NQLRERXMHKMFMX-UHFFFAOYSA-N 315.804 4.584 0 40 DJAB C[C@H](S[C@H](C)c1ccccc1)C(=O)Nc1ccccc1F 32907803 CFKTYKVQKLUAMK-OLZOCXBDSA-N 303.402 4.647 0 40 DJAB Cc1ccccc1[C@]1(O)C[C@H](c2ccccc2)Oc2ccccc21 38337961 AKWDRVIKOPGSCC-FGZHOGPDSA-N 316.400 4.755 0 40 DJAB CC(C)c1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1 55142297 DBACTWQDWZOLJN-NRFANRHFSA-N 302.421 4.793 0 40 DJAB OC1=Nc2c(cnn2Cc2cccs2)[C@H](C2CCCCC2)C1 72406088 TVFPYVGWUMGCLW-AWEZNQCLSA-N 315.442 4.649 0 40 DJAB CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 96136862 YGZSNVVPZFYAPC-OAQYLSRUSA-N 314.388 4.537 0 40 DJAB COc1ccc(CNc2ccc(C)c(C)c2)cc1OC(F)F 97151378 SWIQVCFCDZLKCG-UHFFFAOYSA-N 307.340 4.526 0 40 DJAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Oc1ccc3ccccc3c1)CC2=O 100892245 LIIYHYUPJKMBNR-SFTDATJTSA-N 322.404 4.531 0 40 DJAB CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C)O)C1 118924874 INYNLZJYFAWXJN-SUDYFYTNSA-N 320.517 4.795 0 40 DJAB Cc1ccc(C)c(C[C@H](Oc2cccc3ccccc23)C(=O)O)c1 225029214 JLPYCZMDEPCLKZ-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB O=Cc1cccn1-c1c(Cl)cc(C(F)(F)F)cc1Cl 165600 ZORVYQHOQKZWJT-UHFFFAOYSA-N 308.086 4.615 0 40 DJAB CCCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21 522390 QMWRNWFYUUQHLO-UHFFFAOYSA-N 304.397 4.540 0 40 DJAB O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1 1404160 MJMBCHAYJMARPU-UHFFFAOYSA-N 320.845 4.644 0 40 DJAB CCCCCC[C@@H]1OC[C@]2(COC(C)=O)[C@@H](C)C=C(C)[C@H]1[C@@H]2C 2139358 AJARVPVQKHTUGJ-CZKCSJLSSA-N 322.489 4.753 0 40 DJAB biogenic CCCCCc1ccc(-c2ccc(Br)c(N)c2)nc1 3215865 GVDZJJSTSNIKEK-UHFFFAOYSA-N 319.246 4.826 0 40 DJAB CCCCCCOc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 4185400 GDAQWAAPKYPCOU-IAGOWNOFSA-N 317.473 4.764 0 40 DJAB c1ccc([C@H]2CCN3c4ccc5ccccc5c4NC[C@H]23)cc1 4773556 WCAQYGSCEKHJEI-YLJYHZDGSA-N 300.405 4.628 0 40 DJAB COc1ccccc1N[C@@H](C)CC(=O)[C@H]1[C@H](C)C=CCC1(C)C 5912146 NWPFUGLRWBMGIL-ZRGWGRIASA-N 315.457 4.693 0 40 DJAB CC(C)c1ccc(/C=C/c2nnc3c4ccccc4ncn23)cc1 6840215 DFVLGJDZHUQTQQ-FMIVXFBMSA-N 314.392 4.571 0 40 DJAB Cc1ccc(CNCc2ccc(OCc3cccs3)cc2)cc1 7538208 MWZWPJXEKYHILA-UHFFFAOYSA-N 323.461 4.925 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1C 8478535 ZBLSTPXPDWQDKR-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Clc1nc2ccccc2cc1CSc1nccn1C1CC1 11894357 ILLLKIMMICMQRC-UHFFFAOYSA-N 315.829 4.712 0 40 DJAB CCn1c2ccccc2c2cc(CN(C)C(=O)C3CCC3)ccc21 12543232 VNIRZWUDPLHNLT-UHFFFAOYSA-N 320.436 4.573 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1Cl 13937312 MTSOVBWWGSGDLW-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)Nc2ccc(Cl)c(Cl)c2)o1 18181035 IULSZVZHVSSOIS-SECBINFHSA-N 313.184 4.778 0 40 DJAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(C)c(Cl)c1 20481862 XJZANPPFKNLVPZ-CYBMUJFWSA-N 317.816 4.617 0 40 DJAB Clc1ccccc1Cn1cc(CNC2CC2)c2ccccc21 28428336 VJQWPYHDINEZPK-UHFFFAOYSA-N 310.828 4.595 0 40 DJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)N(C)c1ccccc1 30870824 XLHZMXAZTVZWNQ-LJQANCHMSA-N 319.404 4.660 0 40 DJAB Cc1cnc([C@@H](C)N2CCC(c3c(C)[nH]c4ccccc34)CC2)o1 95458190 IUHQOGVXFCDYNU-OAHLLOKOSA-N 323.440 4.713 0 40 DJAB CCc1ccc2oc(-c3cc(-n4cccc4)cc(C)c3O)nc2c1 226281765 ZIBICUKLWWEYQL-UHFFFAOYSA-N 318.376 4.862 0 40 DJAB CC(C)N(C(=O)c1ccccc1Cl)[C@@H](C)c1ccccc1 1534752820 HAZATUHFRINWPR-AWEZNQCLSA-N 301.817 4.952 0 40 DJAB CCSc1ncnc2c1sc1nc(C)c3c(c12)CCCC3 356626 LYJMTHBXHWNWER-UHFFFAOYSA-N 315.467 4.539 0 40 DJAB CSc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1 1387002 LIHCNDGNGXIUKF-UHFFFAOYSA-N 316.373 4.677 0 40 DJAB O=C(O)[C@@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccccc1 1621947 PAIMKQZXMVKNGS-RTWAWAEBSA-N 316.400 4.881 0 40 DJAB O=C(NCc1ccc(F)cc1)c1ccccc1Oc1ccccc1 2655935 WHZRXQJQFGOPLF-UHFFFAOYSA-N 321.351 4.548 0 40 DJAB Cc1ccc2cc3c(cc2n1)CC[C@H](C)N3C(=O)c1ccccc1 3844760 HVCPUUQTMVDSNJ-HNNXBMFYSA-N 316.404 4.525 0 40 DJAB biogenic COC(=O)c1cc(-c2ccc3ccccc3c2)nc2ccccc12 5719956 BFQVFYBIVWVAOD-UHFFFAOYSA-N 313.356 4.842 0 40 DJAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CCC1CCCCC1 6253709 MPOJRUCQJMMJNJ-AWEZNQCLSA-N 303.421 4.854 0 40 DJAB Clc1nc2ccccn2c1/C=C/c1ccc2ccccc2n1 7782207 KSYZQYZZSUYKRF-ZHACJKMWSA-N 305.768 4.706 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1cc(Cl)ccc1C 14022862 AMGDWAKQFKXBEO-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB S=C(Nc1ccccc1)Nc1nc2ccc(Cl)cc2s1 16490066 GDPBIVPHRDXIOJ-UHFFFAOYSA-N 319.842 4.759 0 40 DJAB CC(C)Oc1ccccc1NC(=O)c1ccc2c(c1)CCCC2 32285809 FUVKNOSXSAVZEX-UHFFFAOYSA-N 309.409 4.605 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(SC3CCCC3)cc2)n1 36391518 AWBUKBQENQOZKL-UHFFFAOYSA-N 312.438 4.677 0 40 DJAB Cc1ccc(C)c(NC(=O)N(C)[C@H](C)c2ccc(F)cc2)c1 40094975 XWMJRCPYKAHFJL-CQSZACIVSA-N 300.377 4.667 0 40 DJAB O=C(O)CC1(CC(=O)c2ccc(Cl)c(Cl)c2)CCCC1 40224396 XNBNDXUFLKYXHM-UHFFFAOYSA-N 315.196 4.601 0 40 DJAB Cc1cc(C)c(NC(=O)N[C@H](C)c2ccc(F)cc2F)c(C)c1 43150690 WHXZBVHEUJBEEG-CYBMUJFWSA-N 318.367 4.773 0 40 DJAB FC(F)(F)c1ccc(Br)c2nccc(Cl)c12 102006369 LOZNVTOQZODHLS-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1c(C)cccc1C(C)C 216239449 OYOHNQFMKXSXTO-INIZCTEOSA-N 311.425 4.833 0 40 DJAB Cc1ccc(NC(=S)NC2(c3ccccc3)CCCC2)cc1 225841020 OWUAFBSQEFUTEQ-UHFFFAOYSA-N 310.466 4.751 0 40 DJAB O=C1c2ccc(C3CCSCC3)cc2CCc2sccc21 346408 FHYJVEKYOPVUCC-UHFFFAOYSA-N 314.475 4.688 0 40 DJAB COc1ccc(CCCC(=O)Nc2cccc3ccccc23)cc1 360996 CIUUCPIXKVXOET-UHFFFAOYSA-N 319.404 4.810 0 40 DJAB Cc1cc(=O)oc2c(C)c(OCc3ccc(Cl)cc3)ccc12 544703 QNQRMZDORAYZSJ-UHFFFAOYSA-N 314.768 4.642 0 40 DJAB CSc1ccc(OC(=O)Nc2cc(Cl)ccc2C)cc1 1741547 WNAIXDLATZMDRR-UHFFFAOYSA-N 307.802 4.981 0 40 DJAB CCCC[C@@H](CC)CNC(=O)c1c(-c2ccccc2)noc1C 2084186 CFFMQZLRMNKILT-OAHLLOKOSA-N 314.429 4.596 0 40 DJAB CCOc1cc(OCC)c2c(C)c(-c3ccccc3)c(=O)oc2c1 2573889 DVNYZYDHHJJJOM-UHFFFAOYSA-N 324.376 4.566 0 40 DJAB CCc1cccc(C)c1NC(=O)CNc1cc(Cl)ccc1C 3533784 CPMUEYVYYBBPJF-UHFFFAOYSA-N 316.832 4.570 0 40 DJAB CCC[C@@H](C)NC(=O)c1ccc(CSc2ccccc2)cc1 6945593 CWVJKPAAXYIGSM-OAHLLOKOSA-N 313.466 4.897 0 40 DJAB O=C(Nc1ccc(OC(F)F)cc1)Nc1cccc(Cl)c1 9750781 QIACWDQZFJRISO-UHFFFAOYSA-N 312.703 4.585 0 40 DJAB c1ccc2oc(Nc3ccc(N4CCCCCC4)cc3)nc2c1 12550256 YYJFBAIIAUHBEA-UHFFFAOYSA-N 307.397 4.952 0 40 DJAB Cc1c2c(c(C)n1-c1ccccc1)[C@@]1(CCCC[C@@H]1C)NCC2 15525260 VPMXRBXAQBXEOI-BTYIYWSLSA-N 308.469 4.645 0 40 DJAB O=C(c1cccc(Cl)c1)N1CCC[C@H]1c1ccc(Cl)cc1 32796206 VDPPQWKSYPYKFF-INIZCTEOSA-N 320.219 4.971 0 40 DJAB COc1cc(Br)c2oc(-c3cccc(C)c3)nc2c1 45920230 CNUFULPRNRXYOC-UHFFFAOYSA-N 318.170 4.574 0 40 DJAB Cc1ccc(NC(=S)NCc2cccc3ccccc23)cc1 59958488 SXCCBXQYDLPVJZ-UHFFFAOYSA-N 306.434 4.635 0 40 DJAB COc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1F 89065169 HCXVFYXRMZOIJT-UHFFFAOYSA-N 308.765 4.841 0 40 DJAB Ic1ccc(-c2cc3ccccc3o2)cc1 169797247 CFRDNDSKFFQANU-UHFFFAOYSA-N 320.129 4.704 0 40 DJAB C[C@H]1CCC(C)(C)C[C@@H]1NC(=O)c1ccc(F)c2ccccc12 409013576 BLHHODDDSUBJSG-UGSOOPFHSA-N 313.416 4.924 0 40 DJAB CCc1cc(-c2onc(C)c2-c2ccccc2)c(O)cc1OC 407288 GEHDMJSLHWEEGE-UHFFFAOYSA-N 309.365 4.594 0 40 DJAB biogenic c1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1 551874 IMVHBRRZRKPRIQ-UHFFFAOYSA-N 305.406 4.699 0 40 DJAB Cc1ccccc1C(=O)Nc1ccccc1Cc1ccccc1 2652552 LTGIVWZQYBQLJX-UHFFFAOYSA-N 301.389 4.838 0 40 DJAB COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl 3141688 BHAVYQDIFVOWOW-UHFFFAOYSA-N 317.816 4.898 0 40 DJAB Cc1ccc(NC(=O)c2cccc(C)c2C)c(Br)c1 3333404 CSSXWHYRTPNOBJ-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB O=C(CSc1ccc(F)cc1)Nc1ccc2sccc2c1 4496750 VVYFWTUHUHJVLX-UHFFFAOYSA-N 317.410 4.771 0 40 DJAB Fc1ccccc1Cn1c(/C=C/c2ccco2)nc2ccccc21 5235193 JCJJWGOOWHLXFX-VAWYXSNFSA-N 318.351 4.987 0 40 DJAB Fc1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1 6513833 OEZOYNWPXSUUIS-UHFFFAOYSA-N 314.307 4.653 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(F)ccc2F)cc1Cl 6938188 UHUNTFLVUMIJCS-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1ccc(CSCC(=O)Nc2c(C)cc(C)cc2C)cc1 7094401 ORYNSQPDYSBATE-UHFFFAOYSA-N 313.466 4.792 0 40 DJAB CSc1ccc(NC(=O)COc2ccccc2C(C)C)cc1 8024238 PXNYLKBDKXYBAU-UHFFFAOYSA-N 315.438 4.549 0 40 DJAB CCSc1ccccc1C(=O)NCCSC1CCCCC1 8498724 HHRPNAAFARDKAC-UHFFFAOYSA-N 323.527 4.594 0 40 DJAB C(=C\c1nccc2c1[nH]c1ccccc12)\c1ccc2c(c1)OCO2 13522131 DIXVUMFALGTULE-ALCCZGGFSA-N 314.344 4.615 0 40 DJAB CCCc1cc(C(=O)N[C@H](C)c2ccc(F)cc2F)sc1C 14070455 YJDFORHBIPGYKN-SNVBAGLBSA-N 323.408 4.778 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1C 22532211 JHXPOHNWHJROPC-MRXNPFEDSA-N 311.425 4.580 0 40 DJAB Cc1c(C(=O)N(C)[C@@H]2CCc3ccccc32)oc2ccc(F)cc12 32905302 YGLZEZISAFASMJ-QGZVFWFLSA-N 323.367 4.640 0 40 DJAB C[C@@H]1CCCCN1C(=O)c1cccc(-c2nc3ccccc3o2)c1 41127522 OIMJLQBKXVXOMW-CQSZACIVSA-N 320.392 4.509 0 40 DJAB CC(C)CN1CCCC[C@H]1c1ccc(N(C(C)C)C(C)C)nc1 72212979 XYIOYIDXAQCUNX-IBGZPJMESA-N 317.521 4.888 0 40 DJAB CCCCNc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1 72213647 QBSKGCLHJAMVKO-IBGZPJMESA-N 309.457 4.631 0 40 DJAB COc1ccccc1CCC(=O)c1c(Cl)cccc1Cl 85651833 FVQSHPPZBVMCCY-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101407378 NNVALAGRGFWQMR-NBJYBMASSA-N 319.448 4.908 0 40 DJAB CCc1ccc(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1 223147292 MVIHHXNESCTRIV-MRXNPFEDSA-N 323.480 4.966 0 40 DJAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1ccc(C)c(C)c1 224451488 PWGHFYZALJWUOZ-GOSISDBHSA-N 323.436 4.644 0 40 DJAB CC(C)OC(=O)c1cc(N)ccc1Nc1cccc2ccccc12 225467804 BZOVVRPOPCLSIR-UHFFFAOYSA-N 320.392 4.731 0 40 DJAB Cc1ccc(NC(=S)NC2(c3ccco3)CCCC2)c(C)c1 225841862 NWPDVGRAXTWEKP-UHFFFAOYSA-N 314.454 4.652 0 40 DJAB CCOc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1 58097 DJWLGWBYSDLQBJ-UHFFFAOYSA-N 300.741 4.512 0 40 DJAB biogenic c1ccc(C(Sc2nnc3ccccn23)c2ccccc2)cc1 180436 DCXDLYFLDHSEJQ-UHFFFAOYSA-N 317.417 4.611 0 40 DJAB Cc1cccc(Oc2nc(-c3ccncc3)nc3ccccc23)c1 521479 MKRCEEXQXFSFKQ-UHFFFAOYSA-N 313.360 4.793 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1ccc(OC(C)C)cc1 3553907 PTQFOESMZWAXGS-UHFFFAOYSA-N 303.789 4.688 0 40 DJAB CC(=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 4102227 AURFZBICLPNKBZ-GRWISUQFSA-N 318.501 4.595 0 40 DJAB endogenous,in-man CC(/C=C1\N=C(c2ccc(Cl)cc2)OC1=O)=C\c1ccccc1 4590022 JJVHBDDGXSNKLQ-YMGXUNRSSA-N 323.779 4.631 0 40 DJAB CCOc1cc(CN[C@H](C)CC)ccc1OCc1cccs1 8325988 HBDCGOPIDKUHNQ-CQSZACIVSA-N 319.470 4.614 0 40 DJAB C[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(Cl)cc1 10694114 MVMNSYDQUOYKPR-NTYUQYKDSA-N 317.841 4.561 0 40 DJAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCCCC1 12700726 RRFXJVYZAIHBBW-UHFFFAOYSA-N 319.408 4.749 0 40 DJAB CC(C)CCC(=O)Nc1nc(-c2ccccc2Cl)cs1 13006965 GUHAEAAYLFJIOS-UHFFFAOYSA-N 308.834 4.838 0 40 DJAB Cc1nc2cc(NC(=O)/C=C/c3ccc([C@H]4C[C@@H]4C)o3)ccc2o1 16261469 WMSXPJZAUSIKJM-PHESOWMLSA-N 322.364 4.505 0 40 DJAB c1ccc(CNCc2ccccc2OCc2ccccc2)cc1 16480158 SBBNQXRAFDRJBS-UHFFFAOYSA-N 303.405 4.555 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(C)c1C 20111311 GNSBVQKAJRMSEI-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB CC[C@H](CNC(=O)c1cc(F)c(F)cc1Cl)c1ccccc1 27386231 MYWOXMFRKOJFMT-LLVKDONJSA-N 323.770 4.542 0 40 DJAB Cc1c(Cl)cccc1NC(=O)N(C)CCCc1ccccc1 40105490 PXATZVBYCOYGEA-UHFFFAOYSA-N 316.832 4.745 0 40 DJAB CC(C)SCC(=O)Nc1ccccc1N(C)c1ccccc1 40114544 CJPQKWGBNYGMSV-UHFFFAOYSA-N 314.454 4.535 0 40 DJAB OC1=Nc2ccsc2[C@@H](c2ccc(F)c(Cl)c2)SC1 71283051 WXTJLNIZZJUCTE-GFCCVEGCSA-N 313.806 4.965 0 40 DJAB O=C(c1c(F)cccc1F)N(Cc1ccccc1)c1ccccc1 98071634 GPQFSRTYCAFMCY-UHFFFAOYSA-N 323.342 4.812 0 40 DJAB COc1ccc([C@@H]2Nc3ccccc3N=C3CCCC(O)=C32)cc1 102608285 OVSYUBXFOMZKQI-FQEVSTJZSA-N 320.392 4.931 0 40 DJAB CC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 118914822 CZNYAUISFXWYCE-NDUYDNQLSA-N 318.501 4.595 0 40 DJAB C[C@@H](NC(=O)Nc1cccc(Cl)c1)c1ccc2c(c1)CCC2 223243079 GRBGRBZWOLDRRZ-GFCCVEGCSA-N 314.816 4.711 0 40 DJAB CC(C)Cc1ccc([C@@H](C)C(=O)NCC2CCCCC2)cc1 1888922182 UDCFXVULKMHHJB-MRXNPFEDSA-N 301.474 4.685 0 40 DJAB O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccccc1 558408 CLAXFGQUQQOSMS-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB Cc1oc(-c2cc(Cl)ccc2Cl)cc1C(=O)NC(C)C 5033070 CKEXKPPQQJDYMY-UHFFFAOYSA-N 312.196 4.700 0 40 DJAB N=C1c2ccccc2CN1c1ccc(Oc2ccccc2)cc1 5245632 NZDWAWYGXQCZML-UHFFFAOYSA-N 300.361 4.824 0 40 DJAB O=C(COc1ccccc1-c1ccccc1)NC1CCCCCC1 6284297 DMZIGUXCHWWUJP-UHFFFAOYSA-N 323.436 4.571 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@@H]1c1ccccc1 6340780 ALVIDPYWXLLLHI-OLZOCXBDSA-N 306.192 4.736 0 40 DJAB C[C@H](NCc1coc(-c2cccs2)n1)c1ccc(Cl)cc1 7538316 RYJIIISCMQWCRW-NSHDSACASA-N 318.829 4.907 0 40 DJAB COc1ccc(NC(=O)c2csc3c2CCCC3)cc1Cl 12815600 PCUBXBXVAFSDOX-UHFFFAOYSA-N 321.829 4.541 0 40 DJAB Cc1ccc(C)c(Nc2nc(-c3ccc(O)cc3O)cs2)c1 13141348 NNRHCKFHLVJVKI-UHFFFAOYSA-N 312.394 4.582 0 40 DJAB Cc1ccccc1C(=O)Nc1cc(-c2ccc(Cl)cc2)no1 13625231 SQWVVLZEIRFUMI-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB CC[C@H]1CCCCN1C(=S)Nc1ccc(Cl)c(Cl)c1 13829301 AEZHVYCSWUUPGX-NSHDSACASA-N 317.285 4.955 0 40 DJAB Cc1ccc(F)cc1NC(=S)Nc1ccc(F)c(Cl)c1 13840383 ODMZCMYLWBFBIR-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC[C@H](C(=O)Nc1ccc(-c2nccs2)cc1)c1ccccc1 14075371 UXRHPZZTKDUHHA-KRWDZBQOSA-N 322.433 4.942 0 40 DJAB Cc1c(C(=O)Nc2ccc(F)cc2Cl)oc2ccc(F)cc12 20675073 DPDGKSFTVKCKJA-UHFFFAOYSA-N 321.710 4.925 0 40 DJAB Cc1ccc(NC(=O)c2cccnc2Nc2cccc(C)c2)cc1 22053816 KFRLZSVEPCIIRC-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCCCCC1 30751963 KKBFXOBZMYIYCB-HNNXBMFYSA-N 311.878 4.613 0 40 DJAB CCc1ccc(C(=O)c2ccc(Br)cc2C)cc1 36829435 YFOWIVRNCXKDPO-UHFFFAOYSA-N 303.199 4.551 0 40 DJAB CC(C)(C)c1ccc([C@H](O)c2ccccc2Br)cc1 95730039 NTDWLWNXNMZNRB-INIZCTEOSA-N 319.242 4.828 0 40 DJAB CCNc1ccc2nc(-c3ccccc3Br)oc2c1 226284224 XIZCSNNGIICNJV-UHFFFAOYSA-N 317.186 4.689 0 40 DJAB CC(C)c1[nH]c2c(Br)cccc2c(=O)c1C(C)C 685937932 BNGGVQUERDQBEU-UHFFFAOYSA-N 308.219 4.537 0 40 DJAB CCc1[nH]c2ccc(SC(F)(F)F)cc2c(=O)c1C(C)C 685937998 AGEWMYLFLNZYTK-UHFFFAOYSA-N 315.360 4.826 0 40 DJAB Brc1ccccc1-c1ncc(-c2ccccc2)o1 393847 ACHQLEXCQKFTOV-UHFFFAOYSA-N 300.155 4.771 0 40 DJAB Cc1cc2sc(NC(=O)c3cccc(F)c3)nc2cc1Cl 569620 BIFSOAAFHCTZHZ-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB CC(C)C[C@H](C(=O)SC[C@@H](C)N1CCCC1)c1ccccc1 1706429 AGAUFAOPIBCMNO-AEFFLSMTSA-N 319.514 4.560 0 40 DJAB CCCCC(=O)Nc1ccc(Cl)c(NC(=O)CCCC)c1 2073565 FEDKQNMREJCGIW-UHFFFAOYSA-N 310.825 4.597 0 40 DJAB O=C(CCc1cc(F)cc(Cl)c1)c1cc(F)c(F)c(F)c1 2517778 GCUOTOUHRPWTJS-UHFFFAOYSA-N 316.681 4.712 0 40 DJAB Cc1cc(C(F)(F)F)c2c(C3CC3)nn(-c3ccccc3)c2n1 2741161 QFOMLUPWVLCZOP-UHFFFAOYSA-N 317.314 4.625 0 40 DJAB Cc1ccc(C(O)(c2cccc(C)c2)c2cccc(C)c2)cc1 4255640 JJUDTRTZFRVZNI-UHFFFAOYSA-N 302.417 4.896 0 40 DJAB CN1CC=C(/C=C/c2ccc(-c3nc4ccccc4s3)o2)CC1 5002429 BCEFSJNCRSCTJL-VOTSOKGWSA-N 322.433 4.831 0 40 DJAB CC[C@@H](C)Nc1cc(C(C)C)nc2c(-c3ccccc3)cnn12 7636176 ULDXZHHLYUTNAB-CQSZACIVSA-N 308.429 4.730 0 40 DJAB CC(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1C 9141174 DLTCRCICSRHXKE-UHFFFAOYSA-N 308.381 4.885 0 40 DJAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 12605775 PXAPDRYJBOYLCE-AWEZNQCLSA-N 317.454 4.618 0 40 DJAB Cc1cc2o/c(=N/O)cc(C)c2c2occ(-c3ccccc3)c12 13721626 YGAMKEXJGQQBDH-CAPFRKAQSA-N 305.333 4.753 0 40 DJAB Nc1cc(Br)ccc1Oc1ccc2ccccc2c1 14631045 CMGXSLCQIVAUAN-UHFFFAOYSA-N 314.182 4.977 0 40 DJAB Clc1ccc(-c2cnc(CN3CCCc4ccccc43)o2)cc1 14670663 KHINPKUHUFSIOF-UHFFFAOYSA-N 324.811 4.948 0 40 DJAB Cc1ccc2[nH]c(C)c(CCNCc3ccc(Cl)cc3)c2c1 36657769 FRWKTIHZZLDXFB-UHFFFAOYSA-N 312.844 4.770 0 40 DJAB Cc1cc(Cl)ccc1C(=O)c1ccc(Br)cc1C 95916464 OKUOKUWYMKYNPG-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB CCCC[C@H](C(=O)O)N1c2c(C)cccc2C(C)=CC1(C)C 223223153 QYKHCGZVIPALNF-MRXNPFEDSA-N 301.430 4.640 0 40 DJAB Cc1ccccc1NC(=O)CCc1ccc(Cl)cc1Cl 225366405 YUAGNUPGVROHNP-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB Cc1cc(Cl)ccc1Nc1ccc(N)cc1C(=O)OC(C)C 225473076 UVGVEKCNINKUFD-UHFFFAOYSA-N 318.804 4.539 0 40 DJAB O=C(N/C=C/c1ccc(Cl)cc1)OCc1ccccc1Cl 3105680 VJGCNXFWUJHHJG-MDZDMXLPSA-N 322.191 4.891 0 40 DJAB Cc1cccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1C 3482179 INUYJWSCRYNYGY-UHFFFAOYSA-N 317.816 4.753 0 40 DJAB c1sc(N2CCCCC2)nc1C12CC3CC(CC(C3)C1)C2 6112660 QUVFHCFVFCPNQD-UHFFFAOYSA-N 302.487 4.601 0 40 DJAB CC[C@H](NC(=O)Cc1c(F)cccc1Cl)c1ccc(C)cc1 7792504 PHZKYYFVCDFLPA-KRWDZBQOSA-N 319.807 4.598 0 40 DJAB CCOc1ccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 8324116 IYZDIAUSQHKJMJ-MEOONVRBSA-N 313.485 4.780 0 40 DJAB COc1ccc(CCNCc2ccc(-c3ccccc3)cc2)cc1 8474425 DBLBUVWWAPZXQY-UHFFFAOYSA-N 317.432 4.695 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1ccnc2ccc(Cl)cc12 8581082 SVSUKRWDTXEKHZ-CQSZACIVSA-N 319.880 4.811 0 40 DJAB Cc1cccc(Oc2ccccc2NC(=O)CCc2ccco2)c1 12802957 YDUXMPNLRJXPOP-UHFFFAOYSA-N 321.376 4.952 0 40 DJAB O=C(CCc1ccc(-c2ccccc2F)o1)Nc1ccccc1 12822677 FGQKSSUKRQAVQJ-UHFFFAOYSA-N 309.340 4.657 0 40 DJAB FC(F)(F)c1cccc(NC(=S)N2CCCCCCC2)c1 16185525 OLDKJAANVYMLPS-UHFFFAOYSA-N 316.392 4.668 0 40 DJAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1F 44029633 IYQQGFCAXMTCDN-SECBINFHSA-N 305.403 4.526 0 40 DJAB O=C(c1cccc(Cl)c1Cl)c1cncc2ccccc12 45028915 ITJOGWOVJCZROX-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB COc1ccc(CSc2nnc(C3CCCCC3)o2)cc1F 58033542 DEYBXIHFDMKLIV-UHFFFAOYSA-N 322.405 4.557 0 40 DJAB CC(C)(C)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 67317271 XEMQLTXXRNQCBW-UHFFFAOYSA-N 319.330 4.713 0 40 DJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(C(C)C)cc1 113951603 RLXXOTVFPBRTDV-SFHVURJKSA-N 315.388 4.745 0 40 DJAB CC(C)C[C@@H](NC(=O)Cc1ccccc1Cl)c1ccccc1 225437516 SBXMYIXKRQIUQD-GOSISDBHSA-N 315.844 4.786 0 40 DJAB Cc1ccc(SCC(=O)Nc2ccc(Cl)c(C)c2)cc1 409178256 FWNMIHCLOJBGOG-UHFFFAOYSA-N 305.830 4.688 0 40 DJAB CC1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1 91587 GXGWKRDMLMESRO-UHFFFAOYSA-N 309.438 4.595 0 40 DJAB O=C(Cc1ccccc1Cl)Nc1cc(Cl)cc(Cl)c1 103534 ZTCSGGYXUNZQPI-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB Cc1ccc(-c2nnc(NCc3ccco3)c3ccccc23)cc1 116702 RDQIIMHWBSTYEY-UHFFFAOYSA-N 315.376 4.810 0 40 DJAB Cc1ccc(-c2nc(NC(=O)c3cccs3)sc2C)cc1 142757 SSNOMALZZNMOHF-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB CCOc1ccc([C@H]2C(=O)c3ccccc3N[C@]2(C)CC)cc1 506956 CUITZSNUTQLARM-AZUAARDMSA-N 309.409 4.646 0 40 DJAB CCC(CC)C(=O)O[C@H](C)COc1ccccc1[C@@H](C)CC 1583846 WGZKDESZAQKCCI-LSDHHAIUSA-N 306.446 4.947 0 40 DJAB Cc1ccc(NC(=O)CCCOc2cccc(C)c2C)cc1C 1786381 PVIQJGPWNXCMIH-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB O=C(O)CCCCCCCC#CCCCCCCCC(=O)O 4789573 GVDDUHNYNBHUMG-UHFFFAOYSA-N 310.434 4.620 0 40 DJAB CC(C)C[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN12 5149174 NAOXDZXUBBQEHQ-YJBOKZPZSA-N 312.438 4.664 0 40 DJAB COc1ccc2oc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2c1 6323503 NBUJMVHTAGOJSA-UHFFFAOYSA-N 323.392 4.991 0 40 DJAB O=C(NCc1cccc2ccccc12)Nc1ccc(Cl)cc1 6942550 YFSINZBHWNCYAZ-UHFFFAOYSA-N 310.784 4.815 0 40 DJAB c1coc(-c2cc(CSc3nc4ccccc4s3)no2)c1 7883985 OVGDQBBWCSPRAA-UHFFFAOYSA-N 314.391 4.837 0 40 DJAB O=C(CCc1ccc(-c2ccccc2)o1)NC1CCCCCC1 8085346 PTZITXVEOYSXPG-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB O=C(Nc1ccc(Cl)cc1)N[C@H]1CCSc2ccccc21 12998979 PAUOVZCMABGKQG-AWEZNQCLSA-N 318.829 4.699 0 40 DJAB FC(F)(F)c1ccccc1[C@@H]1SCc2nc3ccccc3n21 13223027 XRQBDCFVJBPNHH-HNNXBMFYSA-N 320.339 4.849 0 40 DJAB Cc1c(Cl)cccc1NC(=S)Nc1cc(F)ccc1F 13787676 HRYVKPYMOWDNRX-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCCCCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1 17113051 PGFDNUXETFZRLR-UHFFFAOYSA-N 324.837 4.568 0 40 DJAB Cc1c(Cl)cccc1Nc1ncnc2sc3c(c12)CCC3 18182770 SFXXPNAQFRFFGZ-UHFFFAOYSA-N 315.829 4.885 0 40 DJAB COc1ccc(N(C(=O)c2ccc(C)c(C)c2)[C@@H](C)C2CC2)cc1 58407723 KEFOCRBITVFSDX-INIZCTEOSA-N 323.436 4.757 0 40 DJAB O=C(NC(c1cccs1)c1cccs1)[C@@H]1CC12CCCC2 72310257 QGOBIMHRKAJUQN-LBPRGKRZSA-N 317.479 4.596 0 40 DJAB Cc1ccccc1C(=O)NCc1ccccc1-c1ccsc1 96122882 LCCKFZAZXXLJSW-UHFFFAOYSA-N 307.418 4.654 0 40 DJAB CC12C[C@H]3C[C@H](C1)CC(NC(=O)SCc1ccccc1)(C3)C2 100394938 NMLBPNCMQMHNKY-FDCMFXBMSA-N 315.482 4.988 0 40 DJAB O=C(NCC1=CCCCC1)/C(=C/c1ccccc1)c1ccccc1 223447678 SKESGUDEHAXQCX-LTGZKZEYSA-N 317.432 4.844 0 40 DJAB COc1cc(C)c(C(=O)Nc2ccc(F)c(F)c2)cc1C(C)C 225660803 QAFSTRJUPATMBN-UHFFFAOYSA-N 319.351 4.658 0 40 DJAB CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC(=O)[C@@H]12 257346089 QOCYJGQGABYJGC-WZYBRMLOSA-N 316.485 4.803 0 40 DJAB Brc1ccc(COc2cccc3cccnc23)cc1 482485 XOSAUUYDBIHWTF-UHFFFAOYSA-N 314.182 4.576 0 40 DJAB CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3sccc32)cc1 1350586 DXRXLWDGEYKPAF-UHFFFAOYSA-N 313.422 4.747 0 40 DJAB CCc1ccccc1NC(=O)Nc1cn(CC)c2ccccc12 5266123 FOUDNKLSFHCWRA-UHFFFAOYSA-N 307.397 4.868 0 40 DJAB Cc1c(-c2n[nH]c(-c3ccccc3)c2C)n[nH]c1-c1ccccc1 5479249 UAFSECIHFWNZJF-UHFFFAOYSA-N 314.392 4.751 0 40 DJAB COc1ccccc1CNc1nc(-c2ccccc2F)cs1 5959305 BYNAFGOGTYQLLV-UHFFFAOYSA-N 314.385 4.570 0 40 DJAB CCc1cccc(CC)c1NC(=S)Nc1ccc(F)cc1 6944566 NZBYFHOFWNLOQB-UHFFFAOYSA-N 302.418 4.759 0 40 DJAB O=C1c2ccccc2N[C@H](c2cccc3ccccc23)N1C1CC1 7885987 VGPZIMGWCHYNMG-FQEVSTJZSA-N 314.388 4.569 0 40 DJAB C[C@@H]1CCC[C@]2(CCc3cc4c5c(c(=O)oc4cc3O2)CCC5)C1 9341402 ODZKOGJLVWIJHF-ASSNKEHSSA-N 324.420 4.556 0 40 DJAB Cc1cc(O[C@@H](C)c2nnc(-c3ccccc3)o2)ccc1Cl 9740272 KAJHPXWPJIMTIZ-LBPRGKRZSA-N 314.772 4.838 0 40 DJAB COc1ccc(F)cc1-c1csc(-c2cccc(F)c2)n1 12811105 IDFWLFCMKDMIOZ-UHFFFAOYSA-N 303.333 4.764 0 40 DJAB CCc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1 14258135 ZRZSNOGEULSTHM-UHFFFAOYSA-N 324.207 4.817 0 40 DJAB CC(C)(C)c1ccccc1NC(=O)c1nc(Cl)ccc1Cl 15302140 GTSPBIWKXVBLSV-UHFFFAOYSA-N 323.223 4.938 0 40 DJAB Clc1ccc(CNc2ncnc3ccccc23)c(Cl)c1 31949140 MATOAHPHSGYRBB-UHFFFAOYSA-N 304.180 4.549 0 40 DJAB Fc1ccc(COc2cccc(Br)c2)cc1Cl 96314523 ZFJLMGCXUJWTKW-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB C[C@@H]1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@@H]21 118923026 OXGWMWXYFIDNLU-UUCNJGOPSA-N 318.501 4.595 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 118927709 YRQKNVDVRTXLAJ-QWVKJRFASA-N 316.485 4.803 0 40 DJAB Cc1ccc(CCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 223433850 QQQFFJLIAVTHBN-SFHVURJKSA-N 309.453 4.730 0 40 DJAB O=C(CCc1ccc(Cl)c(Cl)c1)Nc1ccc(F)cc1 225324340 FUFZMWVRPLSFDS-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB Cc1cccc(C2(NC(=S)Nc3ccccc3)CCCC2)c1 225840081 VJGZYZXZZLLPIT-UHFFFAOYSA-N 310.466 4.751 0 40 DJAB O=C(Cc1cccs1)c1ccc(C(F)(F)F)c(Cl)c1 575360959 VWODHUQIHJEEAF-UHFFFAOYSA-N 304.720 4.846 0 40 DJAB CCc1cc2c(=O)c(-c3cc4ccccc4o3)coc2cc1OC 407267 RDNTZLNKGIDVLW-UHFFFAOYSA-N 320.344 4.777 0 40 DJAB biogenic Cc1cc(OCC(=O)Nc2ccc(Cl)cc2)cc(C)c1Cl 505196 KKGAIBWJZNNQCI-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CC[C@H](C)c1ccc(Cn2c([C@H](C)O)nc3ccccc32)cc1 1926812 IBGKULNXBLBYHF-GJZGRUSLSA-N 308.425 4.651 0 40 DJAB CCOC(=O)c1c(C)oc2ccc(OCc3ccc(C)cc3)cc12 2667113 NVMQUUOGSBQJIV-UHFFFAOYSA-N 324.376 4.805 0 40 DJAB biogenic O=C(NCCC1=CCCCC1)c1ccc(-c2ccc(F)cc2)o1 4615951 UIJMMBCPKMSRCA-UHFFFAOYSA-N 313.372 4.706 0 40 DJAB CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(CO)[C@@H]1CC2 4806209 ZSMYLYMVTJVQIR-XUVXKRRUSA-N 302.458 4.518 0 40 DJAB in-vitro CC1(C)[C@]2(C(=O)Oc3ccc4ccccc4c3)CC[C@@]1(C)C(=O)C2 4821060 LIIYHYUPJKMBNR-LEWJYISDSA-N 322.404 4.531 0 40 DJAB CC(C)C(=O)Nc1cccc(NC(=O)c2ccc(C(C)C)cc2)c1 5848037 OSBOZJWFYOZJLL-UHFFFAOYSA-N 324.424 4.657 0 40 DJAB O=C(Oc1ccc(-c2nc3ccccc3s2)cc1)C1CCC1 7062497 VGSUVVYUKZCTIF-UHFFFAOYSA-N 309.390 4.669 0 40 DJAB Cc1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1C 7995633 NHZLGTNQFOUXNM-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB O=C(c1cc2cc(Cl)ccc2o1)N1CC[C@@H]2CCCC[C@H]2C1 8095562 LUCUBPCGBDGKJD-STQMWFEESA-N 317.816 4.739 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1cccc(Cl)c1C 14022475 BTDCRLMIDLZCNB-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB c1ccc2c(c1)CSC(SCc1nc3ccccc3o1)=N2 14111535 TXEBBCRBXFAUDD-UHFFFAOYSA-N 312.419 4.996 0 40 DJAB Cc1ccc([C@@H](NC(=O)c2ccccc2C)c2ccccc2)cc1 14577260 FPWIXFCFYHJCNI-NRFANRHFSA-N 315.416 4.823 0 40 DJAB Clc1ccc(Nc2nc(-c3ccccc3Cl)n[nH]2)cc1 20411702 IMAWCRDIPMWXSK-UHFFFAOYSA-N 305.168 4.522 0 40 DJAB Cc1ccsc1C(=O)N[C@@H](Cc1ccccc1)c1ccccc1 25283330 GCONJAVSQJHQLS-SFHVURJKSA-N 321.445 4.770 0 40 DJAB CCCCN1C(=O)S/C(=C/c2ccc(C(C)C)cc2)C1=O 35042183 GXFFRZHHTSDFMN-RVDMUPIBSA-N 303.427 4.646 0 40 DJAB CN(C(=O)c1cc2c(ccc3ccccc32)o1)C1CCCCC1 44849198 ITSZJHWLTKXWPU-UHFFFAOYSA-N 307.393 4.991 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1c(C)cccc1C 44900156 ZDBFTVJQCRGCQN-KRWDZBQOSA-N 311.425 4.716 0 40 DJAB Cc1cc(C=O)c(C)c2c1[nH]c1ccc(Br)cc12 91690703 LJFSNATUOFWLPQ-UHFFFAOYSA-N 302.171 4.513 0 40 DJAB CCCOc1c(Cl)cc(CNc2ccccc2)cc1OC 106993591 IUJXIUKPHGJWGK-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB O=C(c1ccccc1C(F)(F)F)c1c[nH]c2ccc(F)cc12 199720802 ZUCHEKAAPUWBLK-UHFFFAOYSA-N 307.246 4.557 0 40 DJAB Cc1cc(C)cc(C[C@@H](Oc2ccc3ccccc3c2)C(=O)O)c1 225037650 ORTXAOPATGTJOJ-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB COc1ccccc1NC(=O)Sc1nc2ccccc2s1 1674977 MVFYEKATUHPULQ-UHFFFAOYSA-N 316.407 4.629 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1c(C)cnc2cccc(C)c12 1729633 SZKFFQOZVWIIEW-KRWDZBQOSA-N 313.489 4.774 0 40 DJAB CCOC(=O)CCCCCC(=O)c1ccc(Cl)cc1Cl 2580341 BEUTXVJYDKAJEZ-UHFFFAOYSA-N 317.212 4.690 0 40 DJAB COc1cccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c1 3350945 IXORDNXLHQRWBU-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB Clc1cnc2[nH]c(SCc3ccccc3Cl)nc2c1 5248986 KXZWQKPSYQCBRN-UHFFFAOYSA-N 310.209 4.557 0 40 DJAB CCOc1ccccc1NC(=O)CCCc1c[nH]c2ccccc12 13140957 ULEHSGVFRUVPNN-UHFFFAOYSA-N 322.408 4.528 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)CNc2ccc(F)c(Cl)c2)c1 19738015 XHJHJKIEYAANII-ZDUSSCGKSA-N 307.796 4.975 0 40 DJAB Cn1ncc2c(C(F)F)cc(-c3cccc4ccccc34)nc21 20603023 JZKNNRZPMYKMOU-UHFFFAOYSA-N 309.319 4.726 0 40 DJAB Cc1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)s1 28226200 XCNNLYMFTJAAJV-UHFFFAOYSA-N 321.401 4.540 0 40 DJAB CC[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 32579200 LUYYFLKELOGHLL-OAHLLOKOSA-N 322.330 4.978 0 40 DJAB CC[C@@H](NC(=O)Cc1ccccc1Cl)c1ccc(C)c(C)c1 225440909 OHFZNSPNAIEXAK-GOSISDBHSA-N 315.844 4.767 0 40 DJAB CCC[C@@](C)(OC)C(=O)Nc1cc(C)c(O[C@H](C)CC)c(C)c1 225613702 UEBPWMLAVBDOGX-DNVCBOLYSA-N 321.461 4.624 0 40 DJAB Cc1csc(N(C(=O)c2cccc(F)c2)c2ccccc2)n1 3554679 KVAWRJZJMDOQLY-UHFFFAOYSA-N 312.369 4.569 0 40 DJAB CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 4292914 STRCYECQHUNYRH-ZBGUWCLVSA-N 314.469 4.724 0 40 DJAB Cc1ccc(C)c(Nc2ccc(Br)cc2C=O)c1 8703716 ODVKAGOCVHJPML-UHFFFAOYSA-N 304.187 4.622 0 40 DJAB COc1ccc(C)cc1/C=C/C(=O)Nc1c(C)cc(C)cc1C 8735065 NTKDWOYYQOFHTP-VQHVLOKHSA-N 309.409 4.581 0 40 DJAB C[C@H](Oc1ccc2c(c1)[nH]c1ccccc12)C(=O)c1ccccc1 12865365 KRDRQCBJEONDNI-AWEZNQCLSA-N 315.372 4.971 0 40 DJAB Cc1ccc(OC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1C 20896694 XWDIVSMCAYRREA-UHFFFAOYSA-N 321.376 4.794 0 40 DJAB Cc1cc(C(=O)CC2(CC(=O)O)CCCCC2)ccc1Cl 95634119 YGYOPMRRELUYMK-UHFFFAOYSA-N 308.805 4.646 0 40 DJAB CSc1ccc(C(=O)c2ccc(OC(C)(C)C)cc2)cc1 95916083 BLAZBUWXMJBXOE-UHFFFAOYSA-N 300.423 4.817 0 40 DJAB CSc1ccc(-c2nc(S)c(-c3ccc(F)cc3)[nH]2)cc1 101426763 BZUPTOWNTIYPEY-UHFFFAOYSA-N 316.426 4.893 0 40 DJAB Cc1ccc(N(C)C(=O)c2ccc(Cl)cc2Cl)cc1C 222945322 GEFIURIQPWDZBS-UHFFFAOYSA-N 308.208 4.887 0 40 DJAB Cc1ccc([C@H](C)NC(=O)C2(c3ccccc3)CCCC2)cc1C 224479659 FQMPTUNDNFYHDO-SFHVURJKSA-N 321.464 4.993 0 40 DJAB CCc1ccc(CC(=O)N[C@@H](CC)c2ccc(C)cc2C)cc1 225262579 VHTQIXIQVIGSEK-FQEVSTJZSA-N 309.453 4.676 0 40 DJAB COc1cc(C)c(C(=O)Nc2ccc(F)cc2F)cc1C(C)C 225658920 BHDFNRWUXYILPQ-UHFFFAOYSA-N 319.351 4.658 0 40 DJAB Cc1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1 343157 OWXYDNMXONQDIS-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB O=C1NC2(CCCCCCCCCCC2)Oc2ccccc21 2068726 FWBDLBGKDOBNDF-UHFFFAOYSA-N 301.430 4.810 0 40 DJAB O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1C[C@H]1c1ccccc1 2740128 DBPRVJLQLQDULD-HOTGVXAUSA-N 320.417 4.552 0 40 DJAB C[C@@H](NC(=O)c1ccc(-c2cccs2)cc1)c1ccccc1 4600297 JRTRCPBTFSQENY-CQSZACIVSA-N 307.418 4.906 0 40 DJAB Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2)cc1 4719597 CPNYAYCFMQFKQS-HXUWFJFHSA-N 314.388 4.766 0 40 DJAB Cc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1C 10338760 AAZIYFAWYZUIGB-UHFFFAOYSA-N 322.452 4.542 0 40 DJAB Cc1cc(C)c(NCc2cc3ccc(C)c(C)c3[nH]c2=O)c(C)c1 12492947 DXWCZXPXBADHRA-UHFFFAOYSA-N 320.436 4.682 0 40 DJAB CC(C)CN(C(=O)Cc1coc2ccc3ccccc3c12)C1CC1 12975789 CQBKZRPLCFHWAK-UHFFFAOYSA-N 321.420 4.776 0 40 DJAB C(=C/c1ccccc1)\CSc1nnc(-c2cccs2)o1 16789944 YUWGSVFEHYFLDF-XBXARRHUSA-N 300.408 4.604 0 40 DJAB Cc1cc(C)c(NC(=O)NCc2ccccc2C)c(Cl)c1 40023926 MWPHJTXQPXLOEF-UHFFFAOYSA-N 302.805 4.587 0 40 DJAB COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(c1ccccc1)c1ccccc1 103747005 BOZWAKWZQFHBHI-FMWKFLBASA-N 320.432 4.654 0 40 DJAB CC[C@H](NC(=O)c1ccccc1C)c1ccc2c(c1)CCCC2 223011888 FMSHUPLJJGFPFT-FQEVSTJZSA-N 307.437 4.755 0 40 DJAB COc1ccc(NC(=S)NCCCCCCC(C)C)cc1 3283606 XTNAFOWEVDQQEP-UHFFFAOYSA-N 308.491 4.588 0 40 DJAB Cc1ccccc1N[C@H](C)C(=O)Nc1cc(Cl)ccc1Cl 3305093 QBHWBXKFUZQFSI-LLVKDONJSA-N 323.223 4.741 0 40 DJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)c1 8478916 ORUJFOOWAMNJHG-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB Cc1sc2nc(SC(C)C)n(C3CCCC3)c(=O)c2c1C 12804443 VBYLHUBLQDETSW-UHFFFAOYSA-N 322.499 4.690 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)N(C)[C@@H]1CCCC[C@H]1C 27255199 IRQNCCGYCLLPIX-FOIQADDNSA-N 322.452 4.708 0 40 DJAB COc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1S2 31937747 ISHNPOMLQRKDEC-NVNXTCNLSA-N 311.450 4.543 0 40 DJAB Cc1ccc([C@@H](NC(=O)C[C@H]2C=CCC2)c2ccccc2)cc1C 32739271 RHBAUEMECXIISN-AVRDEDQJSA-N 319.448 4.865 0 40 DJAB Cc1ccc(C(=O)NCC2(c3ccc(C)cc3)CCCCC2)cc1 41154861 OUTYVURVEFOOBH-UHFFFAOYSA-N 321.464 4.935 0 40 DJAB Fc1ccc(-c2ccc(CN[C@@H]3CCc4ccccc43)o2)cc1 72288043 ANTLLUMOUAXQHR-LJQANCHMSA-N 307.368 4.863 0 40 DJAB COc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1 107027654 JXLSXPXHYPNDEB-UHFFFAOYSA-N 319.404 4.886 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2c(C)cccc2[C@@H](C)CC1(C)C 223224406 ILLBLMVFCCQQDK-HOCLYGCPSA-N 303.446 4.731 0 40 DJAB Cc1ccc(C(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)c(C)c1 224367386 JUYFGNAGSZRFAI-SFHVURJKSA-N 323.436 4.644 0 40 DJAB CC(C)Oc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1 225464874 XNBGGNVOBONRPA-UHFFFAOYSA-N 320.845 4.936 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(F)c(F)c2)c(C)c1 225476810 RGFJKIYOPCFWKJ-LBPRGKRZSA-N 320.408 4.629 0 40 DJAB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OC(C)C)c(C)c1 225739880 BUISKRNTLMTODV-LJQANCHMSA-N 321.461 4.706 0 40 DJAB O=C(COCc1ccccc1)c1ccc(-c2ccccc2)cc1 382695779 KPBIYDVRYPCEHU-UHFFFAOYSA-N 302.373 4.753 0 40 DJAB Cc1ccccc1C(=O)N[C@H](c1ccsc1)c1cccs1 390827043 SPPIREIQKMIBFU-MRXNPFEDSA-N 313.447 4.637 0 40 DJAB Cc1cc(C)cc(CSCC(=O)Nc2cccc(Cl)c2)c1 408777962 NECJFPSVRCMJJD-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB CC(C)(C)c1ccc(OC(=O)c2nc3ccccc3s2)cc1 409190693 VEVDXHQZMRKGFQ-UHFFFAOYSA-N 311.406 4.813 0 40 DJAB Cn1c(-c2ccc(Cl)cc2)c(-c2ccccc2)sc1=N 409226036 RLHIQQDFUOBWTC-UHFFFAOYSA-N 300.814 4.553 0 40 DJAB CC[C@@H](C)OC(=O)Nc1ccc(C)c(NC(=O)O[C@H](C)CC)c1 1595195 KEURTXLOYIIITI-CHWSQXEVSA-N 322.405 4.689 0 40 DJAB CC(C)(Br)C(=O)c1ccc(-c2ccccc2)cc1 1602543 WILRAJBTIUVYKI-UHFFFAOYSA-N 303.199 4.710 0 40 DJAB COc1cccc(C(=O)Nc2ccccc2Oc2ccccc2)c1 3551875 BQGKYNNZXHKQEV-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB CCCc1cc2c(=O)c(-c3cc4ccccc4o3)coc2cc1O 4039894 IKHZXOSFFSOWBP-UHFFFAOYSA-N 320.344 4.864 0 40 DJAB biogenic Cc1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)c(C)c1 5558577 OWXYUZALYOCWJC-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB COc1ccccc1NC(=O)O[C@H](C)c1ccc(Cl)cc1 5938816 HOPIPQZULWONOB-LLVKDONJSA-N 305.761 4.658 0 40 DJAB Fc1cccc(Cl)c1CN1CCC(Cc2ccccc2)CC1 6474877 OIJBJQUJUYLFMM-UHFFFAOYSA-N 317.835 4.934 0 40 DJAB Cc1ccc(OCc2ccc(C(=O)Oc3ccccc3)cc2)cc1 6479772 WVJYZIPPQCEMHR-UHFFFAOYSA-N 318.372 4.793 0 40 DJAB O=C(N/C=C/c1ccccc1Cl)OCc1ccccc1Cl 6926915 VVQPQZRUISUBBK-MDZDMXLPSA-N 322.191 4.891 0 40 DJAB CN(Cc1ccsc1)C(=O)c1ccc(-c2ccccc2)cc1 8361407 IDPZCYRMJRTCSI-UHFFFAOYSA-N 307.418 4.687 0 40 DJAB c1ccc(-c2nc(CSc3nc4ccccc4[nH]3)cs2)cc1 12523663 OXKHQKAYWIXXSM-UHFFFAOYSA-N 323.446 4.979 0 40 DJAB CC1CCC2(CCc3cc4c5c(c(=O)oc4cc3O2)CCC5)CC1 13624415 IMXOBJYVOBVWOP-UHFFFAOYSA-N 324.420 4.556 0 40 DJAB Cc1ccc(-c2cc(C(=O)Oc3cccc(C)c3C)no2)cc1C 20896703 IKDHXVGHTQWIKE-UHFFFAOYSA-N 321.376 4.794 0 40 DJAB Cc1sc(NC(=O)C[C@H]2C=CCC2)nc1-c1ccc(F)cc1 29146275 SRKWZWQHITVUAL-LBPRGKRZSA-N 316.401 4.552 0 40 DJAB Cc1c(Cl)cccc1NC(=O)N(C)Cc1ccc(F)c(F)c1 40096509 LBOPYIJAZGCADS-UHFFFAOYSA-N 324.758 4.591 0 40 DJAB COc1ccc2oc(C)c(C(=O)Nc3cc(C)ccc3C)c2c1 41156504 MXFDCSVPLALIPM-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)Cc1ccc(C(F)(F)F)cc1 58613387 IGBLEWXSRJOOCJ-UHFFFAOYSA-N 315.379 4.579 0 40 DJAB CC(C)CCn1c(SCc2cccnc2)nc2ccccc21 58656662 MLVYBPPLUSDWBE-UHFFFAOYSA-N 311.454 4.770 0 40 DJAB COc1ccc2oc(/C=C/C(=O)Nc3cccc(C)c3C)cc2c1 67339515 KNBPJNBZNBLCED-CSKARUKUSA-N 321.376 4.710 0 40 DJAB CC(C)Oc1ncccc1[C@H]1CCCCN1Cc1ccccc1 72211986 NNQKJCMYHMSVGE-LJQANCHMSA-N 310.441 4.596 0 40 DJAB CCc1ccc(CC)c(CNC(=O)Nc2ccc(Cl)cc2)c1 223718251 AJHPRQSMFSGZBG-UHFFFAOYSA-N 316.832 4.787 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)C2(c3ccccc3)CCCC2)cc1C 224479613 FQMPTUNDNFYHDO-GOSISDBHSA-N 321.464 4.993 0 40 DJAB Cc1ccc([C@H](C)NC(=O)CCc2ccc(Cl)cc2)cc1C 225310196 UJWABSLPYBZYBG-HNNXBMFYSA-N 315.844 4.767 0 40 DJAB Cc1c(Cl)ccc2sc(Nc3nc4ccccc4[nH]3)nc12 575444400 WREUELCLOUSFDF-UHFFFAOYSA-N 314.801 4.878 0 40 DJAB Cc1ccc(-c2nc(N3CCC[C@H](C)C3)c3ccccc3n2)cc1 80964 LJZSJQRATDDPHQ-INIZCTEOSA-N 317.436 4.842 0 40 DJAB CC[C@@H](C)NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12 371502 DKERHDKPZMWELC-CQSZACIVSA-N 318.420 4.739 0 40 DJAB O=C(Nc1ccccc1)Oc1ccc(OCc2ccccc2)cc1 1640232 MRGJYPFTVTZGIP-UHFFFAOYSA-N 319.360 4.877 0 40 DJAB CCCCOP(=O)(OCCCC)[C@H](O)c1ccccc1 1822643 WXXIFQYVXITZBX-HNNXBMFYSA-N 300.335 4.504 0 40 DJAB O=C(CCc1ccc(Cl)cc1)c1ccc(Br)cc1 2517279 AAQWRXMBFZVSIQ-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB Cc1cc(C)c(CNC(=O)Nc2ccc(Cl)cc2)c(C)c1 3065566 YTZVBCMBZBHYDT-UHFFFAOYSA-N 302.805 4.587 0 40 DJAB CC[C@@H](C)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 6357873 RBZVEOFENKZKPR-LLVKDONJSA-N 312.413 4.600 0 40 DJAB O[C@@H](c1ccc2ccccc2n1)c1c(Cl)cccc1Cl 8581612 XTVVYQXYQDRVPO-INIZCTEOSA-N 304.176 4.623 0 40 DJAB Cc1csc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)n1 9303289 IGNNWJOXMQCTKH-SFHVURJKSA-N 319.433 4.807 0 40 DJAB Clc1ccc(COc2ccccc2CNC2CC2)c(Cl)c1 16449609 KXDVLAAIVDDMAV-UHFFFAOYSA-N 322.235 4.824 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2cccc3ccccc23)c1C 22533407 XEBZYODLZXYRFC-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB O=C(c1ccc(Cl)o1)N1CCC[C@H]1c1ccc(Cl)cc1 40069420 IVLOKGPOEHREAF-LBPRGKRZSA-N 310.180 4.564 0 40 DJAB Cc1cc(CNC(=O)Nc2c(C)cccc2C(C)C)ccc1F 40098042 CMUQPULQMBSLCR-UHFFFAOYSA-N 314.404 4.888 0 40 DJAB Cc1cc(SC2CCCCC2)ncc1[C@@H](N)c1ccccc1 72223847 HIYDKFIOIIQOIO-IBGZPJMESA-N 312.482 4.863 0 40 DJAB C[C@H](CCO)CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 85601482 MCHQEVJMCLOQAZ-OCBLOMHFSA-N 310.522 4.779 0 40 DJAB biogenic,in-vitro Cc1ncsc1[C@H](C)N[C@@H]1CCC(C)(C)c2ccccc21 89516924 WWIMZWBKGWBTBC-XJKSGUPXSA-N 300.471 4.915 0 40 DJAB CCCCc1ccc([C@@H](O)c2ccccc2Br)cc1 95730035 YPZMVIMKVSWDPI-QGZVFWFLSA-N 319.242 4.873 0 40 DJAB O=C(Nc1ccc2sncc2c1)c1cccc(C(F)(F)F)c1 222963489 XCSQPVMLZHMELT-UHFFFAOYSA-N 322.311 4.567 0 40 DJAB Cc1ccccc1[C@H](NC(=S)Nc1ccccc1F)C(C)C 225760469 SKKNJDZOKNLXEZ-QGZVFWFLSA-N 316.445 4.818 0 40 DJAB Cc1ccc(Oc2ccccc2OC[C@@H]2CCCN(C)C2)cc1 585266215 OEVWRWVZZXLKCF-QGZVFWFLSA-N 311.425 4.508 0 40 DJAB CCN(CC)C(=O)c1ccc(-c2nc3ccccc3s2)s1 543339 RTJUXHMHRXPUHY-UHFFFAOYSA-N 316.451 4.507 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Br)cc2C)c(C)c1 557925 FXICMXMMABTHLQ-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1 1006381 ZJKCKBKDWGGQSZ-UHFFFAOYSA-N 303.405 4.946 0 40 DJAB Cc1cc(C)c2c(c1C)O[C@]1(C=N2)N(C)c2ccccc2C1(C)C 1272551 RVQVQQRVJJKSOF-NRFANRHFSA-N 320.436 4.830 0 40 DJAB O=C(Cc1coc2ccc3ccccc3c12)NCc1cccs1 2653795 LMEDZAPJEULJCK-UHFFFAOYSA-N 321.401 4.506 0 40 DJAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(Cl)cc1 4390363 OVDVFIMPPHISES-UHFFFAOYSA-N 303.833 4.885 0 40 DJAB Cc1cc(C)c(-c2csc(NC(=O)C3CCCC3)n2)c(C)c1 6221294 XVEJBZFARKLNES-UHFFFAOYSA-N 314.454 4.864 0 40 DJAB Cc1nc2sccn2c1C(=O)c1ccc(-c2ccccc2)cc1 6648223 VGPWFRPZHHCDGK-UHFFFAOYSA-N 318.401 4.602 0 40 DJAB CSc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)CCC3)c1 7717662 SWSWOCAJHJVWDX-UHFFFAOYSA-N 317.841 4.803 0 40 DJAB CCc1cc2c(SCc3cccc(F)c3)ncnc2s1 7985818 CCGHWOGSNWEXNH-UHFFFAOYSA-N 304.415 4.685 0 40 DJAB CC(C)c1ccccc1NC(=O)[C@H](C)Oc1ccccc1Cl 9695551 XZXXGTCZJBHVLJ-ZDUSSCGKSA-N 317.816 4.869 0 40 DJAB CC(C)c1ccc(CCC(=O)Nc2ccc(F)cc2F)cc1 10335373 AMALFJVLCZKBQK-UHFFFAOYSA-N 303.352 4.660 0 40 DJAB O=C(NC1CCCC1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 14066865 AEGMCEOEJAQERQ-UHFFFAOYSA-N 323.314 4.638 0 40 DJAB C[C@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccccc2)cc1 14268924 DLUGCQIQYPQWSW-OBHPCNEJSA-N 320.436 4.717 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2)on1 16706569 CORCEOHFOXUGLX-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB O=C(Nc1ccccc1C(F)(F)F)c1ccoc1C(F)(F)F 16756809 VHGQZQFSUKZKHX-UHFFFAOYSA-N 323.192 4.570 0 40 DJAB Cc1ccc(CCC(=O)N[C@H](CC(C)C)c2ccccc2)cc1 20457078 BWVPLTBRZLOTKP-HXUWFJFHSA-N 309.453 4.831 0 40 DJAB COc1ccccc1OCc1coc(-c2ccc(C)cc2C)n1 32754501 OOULINJPCSJMDO-UHFFFAOYSA-N 309.365 4.546 0 40 DJAB O=C(/C=C/c1ccccn1)Nc1cccc(Oc2ccccc2)c1 71817215 YMYADQJGYVUERM-OUKQBFOZSA-N 316.360 4.526 0 40 DJAB CCOc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1 95916044 NPVXKHNDUGIENV-UHFFFAOYSA-N 302.373 4.983 0 40 DJAB O=C(NC[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)c(Cl)c1 100979676 HFGBGXHDTDVYAH-GMTAPVOTSA-N 313.228 4.551 0 40 DJAB CC[C@@H](NC(=O)[C@H](C)SCc1ccccc1)c1ccccc1 216253806 LISSRSFCUZIWLB-MAUKXSAKSA-N 313.466 4.576 0 40 DJAB CCC[C@H](C)Oc1ccc2c(c1)c(C=O)c(C)n2CC(C)C 217771987 BFSIVXNRMLEJFL-AWEZNQCLSA-N 301.430 4.986 0 40 DJAB CC[C@@H]1Sc2sc(=S)sc2S[C@@H](CC)C1=O 3669102 KMVDXKMWBUTTGW-WDSKDSINSA-N 308.540 4.863 0 40 DJAB Cc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1Cl 4268708 DJMLAVRCPGJVRG-UHFFFAOYSA-N 324.815 4.794 0 40 DJAB COc1ccc(NC(=O)c2ccc(-c3ccc(C)o3)cc2)cc1 5032154 NQNHZXLGMMREOR-UHFFFAOYSA-N 307.349 4.516 0 40 DJAB O=C(CC1CCCC1)Nc1ccccc1-c1nc2ccccc2[nH]1 6154081 DMLZRUSAPSDFTP-UHFFFAOYSA-N 319.408 4.749 0 40 DJAB CCCCCNC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 6596697 HQBKRHIWJLKQTH-CAPFRKAQSA-N 323.436 4.542 0 40 DJAB CCOC(=O)c1ccc(NCc2ccc(Cl)cc2Cl)cc1 10315375 HCPULTBLUMHZPC-UHFFFAOYSA-N 324.207 4.782 0 40 DJAB Cc1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1 12691421 CYYVSZMZEOGHJO-UHFFFAOYSA-N 305.406 4.517 0 40 DJAB Cc1ccc(Oc2ccc(Cl)cc2NC(=O)C2CC2)cc1 12877306 AEPJXDNYFDUUCN-UHFFFAOYSA-N 301.773 4.789 0 40 DJAB CCCCN1C(=O)C2=C(CCCC2)[C@H]1SCc1ccccc1 20131046 PUKYETAMLKKYPB-LJQANCHMSA-N 315.482 4.759 0 40 DJAB O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 27279571 OUVDZRHYSRLTED-UHFFFAOYSA-N 313.372 4.533 0 40 DJAB c1ccc2sc([C@H]3CCN(CC4CCCCC4)C3)nc2c1 49168924 XGCVISTXVBMJAA-HNNXBMFYSA-N 300.471 4.666 0 40 DJAB biogenic,in-vitro O=C(N[C@@H]1CCc2ccccc21)c1sccc1-c1ccccc1 58406770 ALJWAZLVBLNUQV-GOSISDBHSA-N 319.429 4.832 0 40 DJAB Clc1ccc2cccnc2c1Cn1cc(-c2ccccc2)cn1 65947989 WVLSCYDMNCNKOK-UHFFFAOYSA-N 319.795 4.800 0 40 DJAB Cc1cc(NC(=S)Nc2cccc3c2CCCC3)ccc1F 71760584 XKDXYOWHLNPJLQ-UHFFFAOYSA-N 314.429 4.822 0 40 DJAB Cn1ccnc1-c1nc(-c2cc3cc(Cl)ccc3o2)cs1 95462131 VBBOVBAGFGCDAL-UHFFFAOYSA-N 315.785 4.610 0 40 DJAB CCSc1ccc([C@H](C)N[C@@H](C)c2cnc(C)nc2C)cc1 97016779 DMXLWUAZHUNNIX-STQMWFEESA-N 315.486 4.617 0 40 DJAB Cc1ccc2c(c1)N(Cc1ccc(C(=O)O)o1)C(C)(C)C[C@@H]2C 223233225 CJANRRCDHPOOHX-ZDUSSCGKSA-N 313.397 4.579 0 40 DJAB Cc1ccc(C[C@@H](Sc2ccc(Cl)cc2)C(=O)O)cc1C 225035089 IGCKFABMJYUGQI-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB c1ccc(-c2nnc(SCc3cccc4ccccc34)o2)nc1 408580570 CKQIFNIAPXYRLV-UHFFFAOYSA-N 319.389 4.577 0 40 DJAB Cc1ccc(C(=O)Sc2nc3cc4ccccc4cc3[nH]2)cc1 409392273 ORYDFWFDWFXZNC-UHFFFAOYSA-N 318.401 4.957 0 40 DJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(C)c(C)c2)c1 138254 VGUCBSKIBOPWJQ-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB Cc1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1 3100350 IIKPPNVFERYIJW-UHFFFAOYSA-N 315.416 4.838 0 40 DJAB CCOc1ccc(OC(=O)c2cccc(Cl)c2Cl)cc1 3330614 MDPPJZSJOQRSIK-UHFFFAOYSA-N 311.164 4.611 0 40 DJAB Cc1ccc(C)c(OC(=O)Cc2ccc(Cl)c(Cl)c2)c1 3353701 NNDRNVVYTVPOSW-UHFFFAOYSA-N 309.192 4.758 0 40 DJAB CC(C)COC(=O)CCCCCCCCC(=O)OCC(C)C 4587541 HMOFGLGHQFZQDS-UHFFFAOYSA-N 314.466 4.506 0 40 DJAB c1ccc2c(c1)N[C@H]1C3(CC[C@H]4CCCC[C@]241)SCCS3 4825029 QCIIFWZRQHGADD-KBRIMQKVSA-N 317.523 4.879 0 40 DJAB CCCCN(CCCC)C[C@@H](O)c1ccc(Cl)cc1Cl 5973444 SNHRXNFXZVBEDV-MRXNPFEDSA-N 318.288 4.929 0 40 DJAB CCc1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 6286931 DKJXPBIXUOYILF-RWLLOJOVSA-N 311.469 4.584 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@H]1c1ccccc1 6340405 ALVIDPYWXLLLHI-STQMWFEESA-N 306.192 4.736 0 40 DJAB O=C(Nc1ccc(Cl)cc1F)c1ccccc1C(F)(F)F 6388103 NEPRTNUUOLEZPM-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1F 6505510 JNHVDSAZLWHQIH-UHFFFAOYSA-N 305.368 4.510 0 40 DJAB Cc1cc(C)c(NC(=O)[C@@H](C)SCc2ccccc2)c(C)c1 7091572 APKGVLSESFHEQC-MRXNPFEDSA-N 313.466 4.872 0 40 DJAB Fc1ccccc1N1N=C(c2cccs2)C[C@H]1c1ccco1 8694688 JGVWLONXQIHNNY-HNNXBMFYSA-N 312.369 4.836 0 40 DJAB Cc1cccc(Oc2ccc(NC(=O)c3ccoc3C)cc2)c1 9596620 LNEMDBFWGSVTJA-UHFFFAOYSA-N 307.349 4.941 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(-c3nccs3)cc2)cc1F 12871772 DLSSLKHQXPTYMO-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC2 14410679 AYDJDNNMKHXZOQ-IHPCNDPISA-N 316.441 4.611 0 40 DJAB biogenic CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C 14768571 ODFSGGBGOKCJFA-AHRSYUTCSA-N 316.441 4.611 0 40 DJAB biogenic Brc1cccc(Nc2nc3ccccc3s2)c1 20303611 KNMWOIPOSQBJNN-UHFFFAOYSA-N 305.200 4.802 0 40 DJAB C/C=C/c1ccc(OCc2coc(-c3ccccc3)n2)c(OC)c1 21765128 XEFHARZXSBJZHA-XVNBXDOJSA-N 321.376 4.962 0 40 DJAB COc1ccc(C)cc1NC(=S)Nc1cccc(SC)c1 71761303 NDDFNYIIPMIXMG-UHFFFAOYSA-N 318.467 4.534 0 40 DJAB COc1cccc(-c2cc(Cl)nc(-c3cccc(F)c3)n2)c1 78401270 RWLIAKVZHRXQNH-UHFFFAOYSA-N 314.747 4.612 0 40 DJAB COc1ccc(NCc2cc(Cl)c(OC)c(Cl)c2)cc1 106976505 SOGBDTMCSFEXFS-UHFFFAOYSA-N 312.196 4.623 0 40 DJAB C[C@H](N[C@H](C)c1cccc(O)c1)c1nc(C(C)(C)C)cs1 194886676 XYTLDHUBGWNOMR-NEPJUHHUSA-N 304.459 4.558 0 40 DJAB COc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)cc1 225533242 JQIHGJAWFXLIBN-UHFFFAOYSA-N 309.409 4.536 0 40 DJAB CC[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccc(C)c(C)c1 225763090 ADFLAARMABSZGD-LJQANCHMSA-N 313.416 4.643 0 40 DJAB C[C@]1(Cc2ccccc2Cl)CCCN1C(=O)c1ccccc1 1538793536 WRSHTVDZZKCABT-LJQANCHMSA-N 313.828 4.577 0 40 DJAB O=C(Nc1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1 288818 KPLVOLOKTLGJKG-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB O[C@@H](C[C@H](Nc1ccccc1)c1ccccc1)c1ccccc1 977147 UTTCNVQWHANTRK-SFTDATJTSA-N 303.405 4.964 0 40 DJAB O=S(=O)(/C(=C\c1ccccc1)c1ccccc1)c1ccccc1 1725585 KCOPDPJFQYVZBV-SILNSSARSA-N 320.413 4.659 0 40 DJAB O=C(Nc1ccccc1)c1cc(-c2ccco2)nc2ccccc12 5684017 OHODHUCOJSIYIC-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB CCOC(=O)c1nc(-c2sc3ccccc3c2C)cs1 5718168 BBPYBSNAEJKAEC-UHFFFAOYSA-N 303.408 4.510 0 40 DJAB O=C(O)CC/C(=C/c1ccccc1)c1nc2ccccc2s1 6528983 QSKLWVPYSFWSLQ-OWBHPGMISA-N 309.390 4.702 0 40 DJAB Cc1nc(C)c(C(=O)Nc2ccccc2Cc2ccccc2)s1 8392753 XKWZGTCLBNPHFU-UHFFFAOYSA-N 322.433 4.603 0 40 DJAB Cc1ccc(N(Cc2cccs2)C(=O)c2ccccc2)cc1 8586632 NGJAXCZOLXIMAH-UHFFFAOYSA-N 307.418 4.904 0 40 DJAB Cc1cccc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1 10447447 MWSABWRCVWWWDP-JLHYYAGUSA-N 307.437 4.622 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=O)/C=C/c1ccc(C(C)(C)C)cc1 10449629 HMYLQJCZSUAPIC-UKYUDJEDSA-N 319.448 4.975 0 40 DJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)c1 13710421 YLQLKRUQXVCWPL-CQSZACIVSA-N 317.816 4.671 0 40 DJAB FC(F)SCc1ccc(CN[C@H]2CCc3ccccc32)o1 35047677 CPUVVPWLMYOWEY-HNNXBMFYSA-N 309.381 4.513 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(C)cc(C)c1 44949628 JNHCPUQNDUYTPG-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(F)cc1NC(=O)Nc1cccc(Br)c1 51354365 QERMTHAYRMWKAY-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB Cc1ccc(F)cc1NC(=S)Nc1cc(F)ccc1Cl 71761597 KOCOBPGEJWTXHS-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC[C@@H](C)Nc1ccc([C@H]2CCCN2Cc2ccccc2)cn1 72213485 OCNHBINLNOCLPC-VQIMIIECSA-N 309.457 4.629 0 40 DJAB Cc1cccc2nc(-c3ccc(Br)cc3F)oc12 73638218 YRMNZKRUFUZZHT-UHFFFAOYSA-N 306.134 4.705 0 40 DJAB CCC[C@@H](C(=O)OC)N1c2cc(C)c(C)cc2C(C)=CC1(C)C 223218476 IQSXOUGFZXMACX-KRWDZBQOSA-N 315.457 4.647 0 40 DJAB CCCC[C@H](CC)CNC(=O)c1cc2ccccc2cc1OC 224476757 IDPUBPPSMVTNRL-HNNXBMFYSA-N 313.441 4.795 0 40 DJAB CC1(C)CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 224980143 IDIZPGJMFDMOEY-UHFFFAOYSA-N 307.437 4.545 0 40 DJAB Cc1ccc(S[C@@H](Cc2cc(Cl)ccc2C)C(=O)O)cc1 225078247 YGNOALNEMVZZGL-INIZCTEOSA-N 320.841 4.745 0 40 DJAB CCCSc1nnc(-c2ccccc2)n1-c1ccc(CC)cc1 409112662 FXHXJQQTQOJWFV-UHFFFAOYSA-N 323.465 4.999 0 40 DJAB Cc1cccc(C2=N[C@H](c3ccccc3)[C@H](c3ccccc3)O2)n1 1988187857 BGTTVPHCAMIMIN-UXHICEINSA-N 314.388 4.649 0 40 DJAB O=C(Nc1cccc(F)c1)C1c2ccccc2Oc2ccccc21 182640 IVFZYLROIOCWDN-UHFFFAOYSA-N 319.335 4.702 0 40 DJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl 364687 UTEFCDXFHUALNJ-NSHDSACASA-N 324.207 4.708 0 40 DJAB COc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 1937101 ULRPTVGSQTUDQP-YCRREMRBSA-N 322.191 4.654 0 40 DJAB CC[C@]1(C)C[C@@](CCNCc2ccccc2)(C(C)C)CCO1 2111480 WQVPNGWXOMBDFI-UXHICEINSA-N 303.490 4.788 0 40 DJAB biogenic CC[C@H](Oc1ccccc1)C(=O)Nc1cccc2ccccc12 2790402 BJCFKZPMXJQSNC-IBGZPJMESA-N 305.377 4.636 0 40 DJAB Cc1ccc(-c2nc(NC(=O)c3ccccc3)sc2C)cc1C 4677171 GEVSQKWPFHJFKS-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB O=C(c1cc2cc(Cl)ccc2o1)N1CC[C@H]2CCCC[C@H]2C1 8095563 LUCUBPCGBDGKJD-OLZOCXBDSA-N 317.816 4.739 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cccc(Cl)c1 12761350 IFYVYZJJMNCWSS-UHFFFAOYSA-N 322.795 4.963 0 40 DJAB Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccccc1 24716155 SLBVEQRKRCTORY-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Cc1ccccc1NC(=O)Nc1nc2c(C)c(C)ccc2s1 28221513 JLKRYAZCJJHABH-UHFFFAOYSA-N 311.410 4.866 0 40 DJAB O=[S@@](Cc1ccc(Cl)cc1)Cc1c(F)cccc1Cl 58201657 QJBRIMXNZVNLJM-LJQANCHMSA-N 317.212 4.581 0 40 DJAB Cc1ccc(Oc2nc3ccccc3nc2N2CCCC2)cc1C 64438533 NXHJHQNSRVWDHJ-UHFFFAOYSA-N 319.408 4.639 0 40 DJAB Cc1c(F)cccc1NC(=S)Nc1cc(Cl)ccc1F 71760547 ZJHKNOSPDXOOHE-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCN(C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1)C1CC1 84761071 YTZXZHKDGVRNNB-ZRDIBKRKSA-N 315.413 4.578 0 40 DJAB CC(C)(C)Oc1ccc(C(=O)c2c(F)cc(F)cc2F)cc1 95916098 KXIUKVSHDVUKLU-UHFFFAOYSA-N 308.299 4.512 0 40 DJAB CC[C@@H](C(=O)N[C@@H](C)Cc1cc2ccccc2o1)c1ccccc1 244975298 IKHFDMAPLFHOAD-HNAYVOBHSA-N 321.420 4.674 0 40 DJAB O=[P@@]1(c2ccccc2)Cc2ccccc2N1Cc1ccccc1 1584496 MJDPEIILCFOKAO-HSZRJFAPSA-N 319.344 4.810 0 40 DJAB Cc1cccc(OCCCCSc2nc3ccccc3[nH]2)c1 1926976 KLGMXWNWIMAIEG-UHFFFAOYSA-N 312.438 4.823 0 40 DJAB O=[P@@]1(c2ccccc2)Nc2ccccc2N1c1ccccc1 2044473 ZLDMLVHFHLRQIF-QFIPXVFZSA-N 306.305 4.769 0 40 DJAB CC(=O)c1ccccc1OCc1csc(-c2ccc(C)cc2)n1 5298515 QAIIJEBTNJGHLG-UHFFFAOYSA-N 323.417 4.900 0 40 DJAB S=c1c2ccccc2nc(S)n1-c1ccc(Cl)cc1 5927600 YTXMAOXCRGGVGH-UHFFFAOYSA-N 304.827 4.697 0 40 DJAB Fc1ccc(Cn2ccc3cc(Br)ccc32)cc1 6392203 KLYCAXUFVNRUMI-UHFFFAOYSA-N 304.162 4.591 0 40 DJAB CC[C@@H](C)NCc1ccccc1OCc1ccccc1Cl 8326043 FMFXOPBWCHSSEJ-CQSZACIVSA-N 303.833 4.807 0 40 DJAB Cc1[nH]c2ccccc2c1-c1nc(-c2ccccn2)sc1C 8391151 ZRAUVDSGIZNXNU-UHFFFAOYSA-N 305.406 4.970 0 40 DJAB Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2C)c(F)c1 12754102 VXALBOKTHDQYRN-UHFFFAOYSA-N 320.367 4.757 0 40 DJAB C[C@@H](CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 12927037 LBUVNLCADNTHCL-NSHDSACASA-N 308.208 4.527 0 40 DJAB Cc1ccc(CN(Cc2ccccn2)Cc2sccc2C)o1 13991001 OAKLWUZIBDYNBW-UHFFFAOYSA-N 312.438 4.555 0 40 DJAB Cc1cc(CSc2ccccc2C(=O)O)nc2ccccc12 15453930 WIJSKOWQSUCDFR-UHFFFAOYSA-N 309.390 4.534 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(Cl)cc1C 22533323 OVHYAEKIPIAWPV-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB CCC[C@@H](C(=O)N[C@@H](C)c1ccc(F)c(F)c1)c1ccccc1 23547650 UZLLGPYJRNKBTF-XJKSGUPXSA-N 317.379 4.726 0 40 DJAB O=C(O)c1cc(-c2ccccc2)nc2c(Cl)c(Cl)ccc12 26463485 AOGHKEHCZMRBRQ-UHFFFAOYSA-N 318.159 4.907 0 40 DJAB Cc1ccccc1[C@@H](NC(=O)c1ccccc1F)c1ccccc1 30853271 CDPKRJQVMBWIJG-FQEVSTJZSA-N 319.379 4.654 0 40 DJAB Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C 48896623 PSWSWZIYNHHYHB-UHFFFAOYSA-N 322.799 4.930 0 40 DJAB Clc1ccc2[nH]c(-c3cc(Br)cs3)nc2c1 96170916 SZSNPDMZBKDRCY-UHFFFAOYSA-N 313.607 4.707 0 40 DJAB CC(/C=C/[C@]12O[C@]1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O 100051308 KEEHJLBAOLGBJZ-XWMGACILSA-N 316.441 4.814 0 40 DJAB endogenous,world CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C)O)C1 118924871 INYNLZJYFAWXJN-PMVIMZBYSA-N 320.517 4.795 0 40 DJAB CCC[C@](C)(OCC)C(=O)Nc1ccc(O[C@H](C)CC)c(C)c1 225694151 BHCRIZWWDGERHB-BEFAXECRSA-N 321.461 4.706 0 40 DJAB CC[C@H](NC(=S)Nc1ccccc1F)c1ccc(C)c(C)c1 225710213 LGIWLWDHQCUZSI-INIZCTEOSA-N 316.445 4.880 0 40 DJAB O=C(CCC1CCCC1)c1c(F)cc(Br)cc1F 305898539 WEDBYRVOQIEFSP-UHFFFAOYSA-N 317.173 4.880 0 40 DJAB CCOC(=O)CC(Sc1ccccc1)Sc1ccccc1 1613332 XJXMIFAYLGGHNH-UHFFFAOYSA-N 318.463 4.850 0 40 DJAB Cc1ccc(-c2nc(S)c3c(n2)Oc2ccc(C)cc2C3)cc1 2691203 ALTFBFJUDJCNTB-UHFFFAOYSA-N 320.417 4.746 0 40 DJAB CCCNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2739176 RJROLKOCVXOCDG-UHFFFAOYSA-N 324.811 4.695 0 40 DJAB CC(C)(C)c1ccccc1NC(=O)c1ccc(OC(F)F)cc1 3332500 RJZNQPTYKTYKNI-UHFFFAOYSA-N 319.351 4.838 0 40 DJAB CCOc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1C 4586218 LPVOIVDHYBUYQU-UHFFFAOYSA-N 320.344 4.913 0 40 DJAB biogenic CC(C)[C@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(C(N)=O)CCC[C@]23C)C1 5081032 CFTWIXKXWOXQRQ-CETRPMQOSA-N 305.506 4.767 0 40 DJAB CCN(C(=O)O)c1ccc(/C=C\c2ccnc3ccccc23)cc1 5495462 KNOPOWBPFZVTPM-YFHOEESVSA-N 318.376 4.910 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)c1 6010748 AOIVDQGHJSENIN-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB Cc1cccc(C(=O)Nc2nc(-c3ccccc3)cs2)c1C 6338039 JSEMQTYUAUUGJL-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1cc(C)c(OCC(=O)Nc2ccc(C)cc2Cl)c(C)c1 7973352 SYCRNVMZUIFFOX-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)cc1C 8481157 KAYMRLGALJUXLS-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Clc1ccc(Cc2ccccc2O[C@H]2CCCCO2)cc1 8618528 CSULNJCIENWSPD-SFHVURJKSA-N 302.801 4.836 0 40 DJAB CSc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 10824806 DWDZVUGAHCSDIW-UHFFFAOYSA-N 301.455 4.563 0 40 DJAB O=C(CCCCCCC(=O)Nc1ccccc1)Nc1ccccc1 14616791 QOSWSNDWUATJBJ-UHFFFAOYSA-N 324.424 4.604 0 40 DJAB in-vitro C[C@@H](NCc1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccccc1 19872170 NATUZEAPAOKDTI-VGOFRKELSA-N 317.432 4.565 0 40 DJAB Cc1ccc(SCC(=O)Nc2ccc(OC(C)C)cc2)cc1 20241930 UYMMJJFFIUQVHQ-UHFFFAOYSA-N 315.438 4.513 0 40 DJAB CN(Cc1cscn1)[C@H](c1ccccc1)c1ccc(F)cc1 32893583 DXPZHDBKVDSPKB-GOSISDBHSA-N 312.413 4.504 0 40 DJAB CCOP(=O)(CCCCCCCCCCCO)OCC 39337604 OACBPTBCSWEQBI-UHFFFAOYSA-N 308.399 4.756 0 40 DJAB CC(C)Sc1ccccc1C(=O)Nc1ccc(F)c(F)c1 45829864 NNFZJYMWAYRKMM-UHFFFAOYSA-N 307.365 4.718 0 40 DJAB Cc1cc2nc(N[C@@H](C)c3ccc(C)s3)c3ccccc3n2n1 64916087 WWBULOXORQTLRX-ZDUSSCGKSA-N 322.437 4.734 0 40 DJAB COc1cc(OC)cc(C(=O)c2ccc(-c3ccccc3)cc2)c1 95916033 UBEXADCSOFHYLE-UHFFFAOYSA-N 318.372 4.602 0 40 DJAB COc1ccccc1-c1ccc([C@@H](C)NC[C@H](C)SC)cc1 537948508 PSCKGSSKVGMVDU-LSDHHAIUSA-N 315.482 4.764 0 40 DJAB O=C1CS[C@H](c2ccccc2Cl)N1c1cccc(Cl)c1 240216 PDTFUFNKAWDNJO-OAHLLOKOSA-N 324.232 4.772 0 40 DJAB Cc1ccc(-c2nc3sc(-c4ccccc4)cc3c(=O)o2)cc1 348657 NWJKDHCQVFXHQK-UHFFFAOYSA-N 319.385 4.892 0 40 DJAB Cc1ccc(-c2noc([C@H](C)Oc3cccc(Cl)c3)n2)cc1 579636 JEINACDWKYXWGM-LBPRGKRZSA-N 314.772 4.838 0 40 DJAB Oc1cc(Nc2ccnc3cc(Cl)ccc23)c2ncccc2c1 1724390 QPZLHASSHCEQAE-UHFFFAOYSA-N 321.767 4.886 0 40 DJAB CCCc1ccc(C(=O)c2cccc(Br)c2)cc1 4242118 MBTBVSIVYXHSDB-UHFFFAOYSA-N 303.199 4.633 0 40 DJAB Cc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)cc1 5044968 XHPNWZJVRPSBMM-UHFFFAOYSA-N 324.449 4.619 0 40 DJAB CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)O 5758272 ZICLWBMRDQUIDO-UHFFFAOYSA-N 306.402 4.538 0 40 DJAB biogenic,in-vitro CCOc1c(Cl)cc(Cl)cc1CNCc1ccc(C)cc1 7538153 RZHTTWXPNGJABI-UHFFFAOYSA-N 324.251 4.990 0 40 DJAB Cc1sc2ncnc(Oc3ccc(F)cc3Cl)c2c1C 8148382 OJVHPPXSHQJABE-UHFFFAOYSA-N 308.765 4.893 0 40 DJAB Cc1ccccc1-c1noc(CCCSc2ccccc2)n1 8428331 LDUSOBXWZLBPEZ-UHFFFAOYSA-N 310.422 4.770 0 40 DJAB CC(C)c1ccccc1NC(=O)[C@@H](C)Oc1ccccc1Cl 9695550 XZXXGTCZJBHVLJ-CYBMUJFWSA-N 317.816 4.869 0 40 DJAB O=C(C1CCCCC1)N1CCC[C@H](c2cc3ccccc3cn2)C1 12188019 FXEVZLJXQNIWFE-IBGZPJMESA-N 322.452 4.521 0 40 DJAB C[C@H](NC(=O)c1ccccc1-c1ccccc1)c1ccccc1F 12782052 XLVPMDNPFYTYDS-HNNXBMFYSA-N 319.379 4.984 0 40 DJAB C[C@@H](NC(=S)Nc1cccc2ccccc12)c1cccs1 17032555 JPESDEMNEKVGCJ-GFCCVEGCSA-N 312.463 4.949 0 40 DJAB O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1cccc(F)c1 25929595 VNXBBYGROPOSQR-UHFFFAOYSA-N 322.339 4.610 0 40 DJAB COc1cccc2cc(CN[C@@H](C)c3ccc(F)cc3F)oc12 32740423 SHPSJPSYEJLYTR-NSHDSACASA-N 317.335 4.570 0 40 DJAB O=C(CCCOc1ccccc1)Nc1ccc(C(F)(F)F)cc1 75283383 UJYPQDVQCVUSLE-UHFFFAOYSA-N 323.314 4.503 0 40 DJAB Cc1cnc([C@@H](N[C@@H](C)c2ccc3ccccc3n2)C2CC2)s1 95423350 SKIIBWGHWYLFPX-UGSOOPFHSA-N 323.465 4.802 0 40 DJAB Cc1ccc(/C=C/C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1 223402988 JRNGGRDIQZSIAQ-DOJUMQAQSA-N 307.437 4.811 0 40 DJAB CC[C@@H](NC(=O)CCc1ccc(Cl)cc1)c1ccccc1C 225311180 LQXJSTVZNFIRBW-GOSISDBHSA-N 315.844 4.849 0 40 DJAB CCc1ccc2oc(C3=CCN(Cc4ccccc4)CC3)nc2c1 226250397 XLSJNOGUZXDTDA-UHFFFAOYSA-N 318.420 4.680 0 40 DJAB CCN(C(=O)C(F)(F)F)c1ccc2c(c1)oc1ccccc12 226284716 RVRXVTWUUSRSDH-UHFFFAOYSA-N 307.271 4.501 0 40 DJAB CC[C@H](C)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 482856 WAYJZKUYFHXJAE-ZDUSSCGKSA-N 321.376 4.559 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1cc(Cl)ccc1OC 484470 ZCFNALPFTMZTLY-UHFFFAOYSA-N 317.816 4.726 0 40 DJAB Cc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1 529897 KPOMVXDVZNBBAD-UHFFFAOYSA-N 313.360 4.793 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1cc(Cl)nc2ccccc12 1729584 MEIXOAWAVXWOMS-CQSZACIVSA-N 319.880 4.811 0 40 DJAB Cc1ccc2c(CC(=O)Nc3nc4ccccc4s3)coc2c1 3528490 RGSQJLYHKHROLF-UHFFFAOYSA-N 322.389 4.532 0 40 DJAB COc1ccc(/C=C/c2nccc3c2[nH]c2ccccc23)cc1 4000155 CIPNKLJOLITVMZ-DHZHZOJOSA-N 300.361 4.895 0 40 DJAB biogenic c1ccc2c(CSc3nnc(NC4CC4)s3)cccc2c1 7577446 BHOHNXOBFUCPKF-UHFFFAOYSA-N 313.451 4.558 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](C)Oc1cc(C)cc(C)c1 8479814 KQCZCPGGHJGDMF-INIZCTEOSA-N 311.425 4.580 0 40 DJAB Cc1cc(-c2nc3ccccc3s2)cc(Br)c1N 8702043 AEUOZLXQYMHRJI-UHFFFAOYSA-N 319.227 4.616 0 40 DJAB CCc1ccc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 10324226 RLEVATNNTQVEFJ-UHFFFAOYSA-N 321.342 4.839 0 40 DJAB CCc1ccccc1NC(=O)c1ccc(-c2ccccc2)nc1C 12979877 FQQKFGXVXYBXOV-UHFFFAOYSA-N 316.404 4.872 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1cc(Cl)ccc1C 14002529 ZNTNTPAVXVDHAU-INIZCTEOSA-N 317.816 4.753 0 40 DJAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCCCC1 14187638 DFTSDHSBNMANGR-UHFFFAOYSA-N 303.789 4.616 0 40 DJAB c1cnc2c(SC[C@H]3CCCN4CCCC[C@@H]34)cccc2c1 14983439 AGHBXQNGLDCAHT-SJORKVTESA-N 312.482 4.591 0 40 DJAB biogenic C[C@@]12CC3CC(NC(=S)Nc4ccccc4)(C1)C[C@](C)(C3)C2 16605690 PRYZXDXVEKNWTH-KOCGSPDRSA-N 314.498 4.722 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NC1CCCCC1 20047793 PXMSERWIJIAMLX-OAHLLOKOSA-N 311.878 4.660 0 40 DJAB FC(F)(F)Oc1cccc(Nc2nc3ccccc3s2)c1 20586235 UBQAYGOIOVJOCE-UHFFFAOYSA-N 310.300 4.939 0 40 DJAB O=c1[nH]c(Nc2cc(Cl)ccc2Cl)cc2ccccc12 26531502 JMQFIJUEAVVCBD-UHFFFAOYSA-N 305.164 4.579 0 40 DJAB O=C(Oc1ccccc1)c1ccc(SCc2cccnc2)cc1 31664166 OKYIFEZWZSUPTQ-UHFFFAOYSA-N 321.401 4.593 0 40 DJAB CSc1cc(-c2csc(C(C)C)n2)ccc1NC(C)=O 48354789 IVNDNZLUOWRYHY-UHFFFAOYSA-N 306.456 4.614 0 40 DJAB Fc1cc(CN2CCC(c3ccccc3)CC2)c2ncccc2c1 84525559 OXGAIEHEODTTDQ-UHFFFAOYSA-N 320.411 4.754 0 40 DJAB O=C(Nc1ccccc1CCC(F)(F)F)[C@@H]1C[C@H]1c1ccco1 96462314 NMFSGHPFHAVVAE-CHWSQXEVSA-N 323.314 4.517 0 40 DJAB CC(C)Oc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1 222787958 PPOYVZJJRLSETA-UHFFFAOYSA-N 319.404 4.557 0 40 DJAB Cc1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1N 225174726 LEZFXVAUKLMFSO-UHFFFAOYSA-N 320.179 4.601 0 40 DJAB Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1 354844 YDUKMCXMOCKPQZ-UHFFFAOYSA-N 315.829 4.967 0 40 DJAB CCC(=O)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 569643 QCVAJXHCLJXNCE-UHFFFAOYSA-N 314.772 4.805 0 40 DJAB CCCCCC[C@@H](C)NC(=O)c1c(-c2ccccc2)noc1C 2481393 MZIRWRKFALIQRG-CQSZACIVSA-N 314.429 4.739 0 40 DJAB COc1ccc(Nc2nc3cc(Cl)ccc3o2)cc1Cl 2645069 OSLJAAYLHXNAJT-UHFFFAOYSA-N 309.152 4.887 0 40 DJAB Cc1cc(C(=O)N(C)C(c2ccccc2)c2ccccc2)c(C)o1 3348663 MQESJMVVECUSLT-UHFFFAOYSA-N 319.404 4.758 0 40 DJAB FC(F)(F)c1cccc(CNC2=Nc3ccccc3CS2)c1 4073369 CDHKRWFLLAEIHM-UHFFFAOYSA-N 322.355 4.730 0 40 DJAB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)C)cc1 6316083 IANNLQZGDPHTPV-UHFFFAOYSA-N 323.845 4.573 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(F)cc2F)cc1C 13930859 BKYDLLFFWKGLIR-LBPRGKRZSA-N 320.408 4.629 0 40 DJAB CC(C)c1ccc(N2C(=O)[C@H](C)S[C@@H]2c2ccccc2)cc1 19927699 YKEKPSMUOZIKRH-IFXJQAMLSA-N 311.450 4.977 0 40 DJAB COc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1C 28465456 PKWGQMDXGSIKOS-UHFFFAOYSA-N 312.394 4.576 0 40 DJAB CSc1ccccc1C(=O)Nc1cccc2nc(C)ccc12 44225179 WPVGEJUBCHHEGP-UHFFFAOYSA-N 308.406 4.517 0 40 DJAB CC(C)(C)c1ccc(C(=O)N(Cc2ccsc2)C2CC2)cc1 44446559 CRQNJARXHZYAFF-UHFFFAOYSA-N 313.466 4.850 0 40 DJAB c1cncc(-c2ncc(-c3cccs3)c(-c3ccsc3)n2)c1 72342894 FUOVEKSFZBDHSF-UHFFFAOYSA-N 321.430 4.996 0 40 DJAB CC(C)(C)OC(=O)N[C@@H](CSC(F)(F)F)c1ccccc1 95918491 FBAQDTJKERSFOZ-NSHDSACASA-N 321.364 4.505 0 40 DJAB CC[C@@H](NC(=O)c1cc2ccccc2o1)c1ccc(C)cc1C 219949375 RAUGKGGVSQLPBL-QGZVFWFLSA-N 307.393 4.931 0 40 DJAB Cc1ccc(NC(=S)NC2(C(C)C)CCCC2)cc1Cl 225852740 FOGBTFOJUQKDAY-UHFFFAOYSA-N 310.894 4.904 0 40 DJAB CCNc1ccc2nc(-c3cccc(Br)c3)oc2c1 226284277 SYJIGAXBTSYKBY-UHFFFAOYSA-N 317.186 4.689 0 40 DJAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C)CCCCCO2 643579942 NETWFJXMZRXZCE-UHFFFAOYSA-N 309.453 4.580 0 40 DJAB c1cnc2c(Oc3ncnc4sc5c(c34)CCC5)cccc2c1 38294 YMJMOOGLURHXDU-UHFFFAOYSA-N 319.389 4.521 0 40 DJAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2OC(F)F)cc1 386393 ANVMNWGMLFYSAN-UHFFFAOYSA-N 319.351 4.838 0 40 DJAB Cn1c(SCc2ccc(Cl)cc2)nnc1C1CCCCC1 422268 UNYSPLDHXZKFDC-UHFFFAOYSA-N 321.877 4.809 0 40 DJAB COc1ccc(Cl)cc1C(=O)Nc1ccc2ccccc2c1 3549159 RXIZSLDHCIPPQO-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB Cc1cc(C)c(NC(=O)c2cccc(C(F)(F)F)c2)c(C)c1 6151948 QEKKLTNFAFUANC-UHFFFAOYSA-N 307.315 4.883 0 40 DJAB Cc1cc(C)cc(CSCC(=O)Nc2ccccc2Cl)c1 7209036 ZJGOXFJREKRRTR-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB CCc1ccc(NC(=O)[C@H](CC)Oc2ccc(Cl)cc2)cc1 8495767 IIMKAMPIZDPKEX-KRWDZBQOSA-N 317.816 4.699 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C)c(C)c1 8558525 DGXJKXRCYAITFA-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Cc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1C 8848552 TXXAIDPIMBWKMY-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB Fc1c(Cl)cccc1NC(=S)Nc1cccc(Cl)c1 16318555 WYXYPCIJOREFIH-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB Cc1ccc([C@@H](NC(=O)Nc2ccccc2)c2ccccc2)cc1 18175636 YEIOQNZLBUBMON-FQEVSTJZSA-N 316.404 4.906 0 40 DJAB CC[C@@H](CNc1ccc(OC)c(Cl)c1)Oc1ccccc1C 19738096 WIHOPVMYHSBYEM-HNNXBMFYSA-N 319.832 4.927 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(C)cc1C 20484774 QZNPZRJRLBVAAW-IBGZPJMESA-N 311.425 4.716 0 40 DJAB CCc1ccc(NCc2ccc(OC)c(Br)c2)cc1 35040022 FHKPXJZKZYQTHI-UHFFFAOYSA-N 320.230 4.632 0 40 DJAB Cc1cc2occ(CC(=O)Nc3ccccc3)c2c(C)c1Cl 39892977 XPAJSZJGRLRGIZ-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB CC(C)(C)c1ccc(-c2nc(CNc3ccc(F)cc3)n[nH]2)cc1 40174557 VZHQWYVQDPXFTB-UHFFFAOYSA-N 324.403 4.520 0 40 DJAB Clc1cc(Cl)c2ccccc2c1OCC[C@@H]1CCCNC1 42770306 BOHCIOLGUUVHRD-LBPRGKRZSA-N 324.251 4.915 0 40 DJAB O=C(Nc1ccc2ccccc2n1)[C@@H]1C[C@@H]1c1ccccc1Cl 65505262 ZWHACGSIRIGRCM-HUUCEWRRSA-N 322.795 4.630 0 40 DJAB O=C(Nc1ccc(F)cc1)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 80343920 LRTLXKOPBNXGPY-HUUCEWRRSA-N 324.182 4.875 0 40 DJAB CC[C@@H](C)[C@H](CSC(F)(F)F)NCc1cccc(F)c1 95918315 NABZIKKZFWKCEL-MFKMUULPSA-N 309.372 4.583 0 40 DJAB CO/C=C(\F)C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C 96171826 KKVKGQOCCFFCFV-KAMYIIQDSA-N 308.393 4.644 0 40 DJAB COc1ccccc1OC(F)(F)C(F)(F)c1ccc(F)cc1 1083809813 MUUFMLRXKGARCR-UHFFFAOYSA-N 318.241 4.598 0 40 DJAB COc1c(Cl)ccc(Cl)c1C(=O)Nc1cc(C)cc(C)c1 94831 PBAGQVUXPTWRDA-UHFFFAOYSA-N 324.207 4.871 0 40 DJAB CC(=O)O[C@@H]1c2ccccc2N[C@H](c2ccc(C)cc2)C1(C)C 285440 HESDCCCLWZTFDR-RTBURBONSA-N 309.409 4.792 0 40 DJAB Fc1ccc(-c2nnsc2SCc2ccccc2)cc1 1385727 LMKQKLBIYVDRAZ-UHFFFAOYSA-N 302.399 4.637 0 40 DJAB CN(C)CC(C)(C)CN1c2ccccc2Sc2ccccc21 1678381 KYNBTEGMZBRGSV-UHFFFAOYSA-N 312.482 4.877 0 40 DJAB in-vitro Cc1ccc(/C=C(\Cl)c2nc(-c3ccsc3)no2)cc1 7333509 QTOCEJPBZUZPSR-JYRVWZFOSA-N 302.786 4.843 0 40 DJAB Cc1ccccc1-c1nc2cc(NC(=O)C(C)(C)C)ccc2o1 14258043 YDAIYFVQIKDIDT-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB Clc1ccc2[nH]cc(CCNCc3ccc4[nH]ccc4c3)c2c1 15424204 ZUNJYQLXJQKQSC-UHFFFAOYSA-N 323.827 4.635 0 40 DJAB C[C@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 15648966 CQJWEOIEUCMVTO-VIFPVBQESA-N 312.171 4.624 0 40 DJAB Cc1cc(C)cc(N2C(=O)CS[C@H]2c2ccccc2Cl)c1 19927234 AIBNXPQFOOGEBO-KRWDZBQOSA-N 317.841 4.735 0 40 DJAB Fc1ccc([C@H]2CCCN2Cc2cc(-c3ccccc3)no2)cc1 28280957 UUNPNWDUQLEHRB-HXUWFJFHSA-N 322.383 4.818 0 40 DJAB Clc1ccc(OCC[C@H]2CCCNC2)c(-c2ccccc2)c1 42771169 BKMCQYFVOJUNLT-OAHLLOKOSA-N 315.844 4.776 0 40 DJAB CCSc1ccccc1NC(=O)Cc1ccc(Cl)cc1 48656144 XCBGJRAYZGCORE-UHFFFAOYSA-N 305.830 4.633 0 40 DJAB Clc1ccc([C@H](NCc2ccccn2)c2ccsc2)cc1 67253655 IUFIUAOLPBSESD-KRWDZBQOSA-N 314.841 4.676 0 40 DJAB CCCN1CCCC[C@@H]1c1cccnc1NC1CCCCC1 72214036 SXXGACPQVOKZAY-GOSISDBHSA-N 301.478 4.763 0 40 DJAB CCCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCC)cc1 225687532 DUXUGACTXVWHPX-LJQANCHMSA-N 321.461 4.645 0 40 DJAB CC[C@H](C(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1 378900894 YIWJBVRQWAISHO-HNNXBMFYSA-N 308.299 4.962 0 40 DJAB CCC[C@@H](Nc1ccc(F)c(Cl)c1)n1nnc2ccccc21 49058 MDWZQIXPSWPPTR-INIZCTEOSA-N 318.783 4.635 0 40 DJAB CC(C)N(C(=O)CSc1ccccc1Cl)c1ccccc1 3233882 SBQFTYXKXZSBGJ-UHFFFAOYSA-N 319.857 4.874 0 40 DJAB Cc1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1 6339080 DCBNFBSETIDMTG-UHFFFAOYSA-N 301.389 4.843 0 40 DJAB CC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(C)cc3)n2)c1C 7777470 KLLYXCFZRKCQQF-UHFFFAOYSA-N 310.422 4.933 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)c(C)c1 8495900 WACYJBSPDHNEOV-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB Cc1cccc2nc(CNc3ccc(Cl)c(Cl)c3)cn12 12062419 ODJYNDWSQDXYPA-UHFFFAOYSA-N 306.196 4.562 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)c1 13689023 CBZOOTDICYHCRP-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)s2)C1 16641881 UIJVDKUCYSTRRB-LBPRGKRZSA-N 319.857 4.941 0 40 DJAB Cc1sc(N)c(C(=O)c2ccc(F)cc2)c1-c1ccccc1 19776364 POMCSSHIDUSNGP-UHFFFAOYSA-N 311.381 4.676 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1c(C)cccc1C 20456918 BPHUQPGUSPOCEF-OAHLLOKOSA-N 317.816 4.753 0 40 DJAB Cc1cc(C)c2c(CC(=O)N3c4ccccc4C[C@@H]3C)coc2c1 39892679 UNLSWFYEMZCNSZ-HNNXBMFYSA-N 319.404 4.570 0 40 DJAB Cc1cccc(NC(=O)Nc2cccc(Br)c2)c1C 51354323 XUDFMGURQQISQB-UHFFFAOYSA-N 319.202 4.710 0 40 DJAB Cc1nccn1CCCN1CCC[C@@H]1c1cccc2ccccc12 89735666 WVSKYXRVENMGQG-OAQYLSRUSA-N 319.452 4.572 0 40 DJAB Cc1nc2sccn2c1[C@H](C)NCc1ccc(C(C)C)cc1 95466862 CGUTYTRUJRYWGW-ZDUSSCGKSA-N 313.470 4.678 0 40 DJAB CC[C@H](C)Oc1c(Cl)cc(Br)c2cccnc12 225393740 JBYTZXCQWNJKCB-QMMMGPOBSA-N 314.610 4.828 0 40 DJAB CC[C@@H](C(=O)N[C@H](C)Cc1cc2ccccc2o1)c1ccccc1 244975297 IKHFDMAPLFHOAD-DNVCBOLYSA-N 321.420 4.674 0 40 DJAB Cc1ccc(NC(=O)NC(=S)c2cccc3ccccc23)cc1 408731801 NAZDUUQZSJVYRW-UHFFFAOYSA-N 320.417 4.645 0 40 DJAB Cc1ccccc1NC(=O)NCc1cc(-c2ccco2)cs1 1775969129 YOFHUMZAWUXKOX-UHFFFAOYSA-N 312.394 4.638 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)CCC2 251044 MAVAVZPUONIYGP-UHFFFAOYSA-N 320.314 4.838 0 40 DJAB C[C@H]1C[C@H](NC(=O)Cc2cccc3ccccc23)CC(C)(C)C1 1049820 MSSOYUJOSKLUBE-YJBOKZPZSA-N 309.453 4.713 0 40 DJAB Cc1sc(-c2c(F)cccc2F)nc1OCc1ccccc1 1400154 HRKUQKYDJZRNPG-UHFFFAOYSA-N 317.360 4.976 0 40 DJAB CCN(CC)C/C=C/[C@@H](C)Nc1ccnc2cc(Cl)ccc12 1706627 RGILJHRZERHZFJ-PSKZRQQASA-N 317.864 4.587 0 40 DJAB Cc1cc(CSc2ncc(-c3ccc(Cl)cc3)o2)no1 8748026 VDXGPTMYMSSHFB-UHFFFAOYSA-N 306.774 4.584 0 40 DJAB COc1c(C)cccc1C(=O)Nc1ccc(Cl)c(Cl)c1 9141653 BMYBGAMJCQOVRB-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1ccccc1 9894933 CYXZVSDLKBSQFD-MRXNPFEDSA-N 320.219 4.971 0 40 DJAB O=C(NCc1ccccc1)c1ccccc1SCc1ccco1 12974183 VWOHYUSVJLKMFP-UHFFFAOYSA-N 323.417 4.502 0 40 DJAB CSc1ccccc1NC(=O)CCCOc1ccc(C)cc1 15305933 YALPJKOPLJBWQX-UHFFFAOYSA-N 315.438 4.515 0 40 DJAB CCC(=O)Nc1ccc([C@H](C)NCc2ccc(Cl)cc2)cc1 30640366 JDLHZAVSBWZARL-ZDUSSCGKSA-N 316.832 4.539 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)N1CC[C@H]2CCCC[C@@H]2C1 40096459 XJRSVUXYDIGCOH-ZIAGYGMSSA-N 306.837 4.692 0 40 DJAB Cc1ccc2[nH]cc([C@H](CN)c3cccc(C(F)(F)F)c3)c2c1 91690211 HPPFHHUEIHXERW-OAHLLOKOSA-N 318.342 4.586 0 40 DJAB CC(C)Oc1cccc(NC(=S)NCCC2=CCCCC2)c1 225355448 NYNOMJNCCKFULJ-UHFFFAOYSA-N 318.486 4.651 0 40 DJAB CSc1nc(SC(C)C)c2c3c(sc2n1)CCCC3 5024847 TXKSFQVOMGYRJB-UHFFFAOYSA-N 310.513 4.793 0 40 DJAB CCCCCC1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 5860092 RONHNZGKABNVHN-UHFFFAOYSA-N 317.429 4.741 0 40 DJAB COc1ccc2c(-c3ccccc3)cc(N3CCCCC3)nc2c1 8328990 KFKFFJRQURPRSC-UHFFFAOYSA-N 318.420 4.901 0 40 DJAB CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 9610030 APGBNJRRZGHXOB-UHFFFAOYSA-N 302.805 4.784 0 40 DJAB CC[C@@H](C)[C@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 12752635 BDPJRACRHCWSAS-BEFAXECRSA-N 311.425 4.772 0 40 DJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cc(F)cc(F)c1 16524056 NQPDVVZRXDUGBE-UHFFFAOYSA-N 321.326 4.788 0 40 DJAB Cc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1 16597726 RYZYSYZQLIQJRC-UHFFFAOYSA-N 304.393 4.607 0 40 DJAB C[C@@H]1CCCC[C@@H]1N1CCN(Cc2cccc3ccccc23)CC1 19889527 OWTCJCWCRNISDS-GCJKJVERSA-N 322.496 4.536 0 40 DJAB C[C@H]1CCC[C@@H](N2CCN(Cc3cccc4ccccc34)CC2)C1 19889537 CZCKYGJDLOMYKO-GHTZIAJQSA-N 322.496 4.536 0 40 DJAB Cc1[nH]c2ccc(C(=O)N3CCC[C@@H]3c3cccs3)cc2c1C 22131696 FGWLTBJIUYREME-QGZVFWFLSA-N 324.449 4.824 0 40 DJAB O=C(c1c(Cl)cccc1Cl)c1cncc2ccccc12 45028918 WHIKMODSDFQNMC-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB Clc1ccc(CCNc2ncnc3ccccc23)c(Cl)c1 70138405 MXAAVQOHCZDEAV-UHFFFAOYSA-N 318.207 4.591 0 40 DJAB Cc1c(F)cccc1NC(=S)Nc1ccc(Cl)cc1F 71326024 ZEXVVNZFKAUVKH-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB C[C@H](Nc1cc(-c2ccccc2)nc2ccnn12)c1ccsc1 72463171 QJBQWTBTFFUFKS-ZDUSSCGKSA-N 320.421 4.631 0 40 DJAB CO/C=C(\C)C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C 96171834 ARQYGABREBGJTA-OUKQBFOZSA-N 304.430 4.737 0 40 DJAB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCC)c(C)c1 225623862 UHWHZAXDVJANDM-LJQANCHMSA-N 321.461 4.708 0 40 DJAB C[C@@H]1O[C@@H]2c3cccc(O)c3OC(C)(C)[C@H]2C[C@@H]1c1ccccc1 257285163 PFXJPOJQNUDGOB-LZLXCTOHSA-N 324.420 4.813 0 40 DJAB CC[C@@H](C)Oc1ccc(NC(=O)c2cncc3ccccc23)cc1 508158462 DXSPNTTUOKUIFF-CQSZACIVSA-N 320.392 4.664 0 40 DJAB CCN(CC)c1nc(-c2ccc(Cl)cc2)nc2ccccc12 477493 ODSHMDNOAKWWIH-UHFFFAOYSA-N 311.816 4.796 0 40 DJAB Cc1cccc(C2=N/C(=C\c3ccc(C(C)(C)C)cc3)C(=O)O2)c1 4508029 CPZDILNJKAZQRC-AQTBWJFISA-N 319.404 4.637 0 40 DJAB C[C@@H](NC(=O)c1cccc(-c2cccs2)c1)c1ccccc1 4616243 IKVOKMMUCNHBIO-CQSZACIVSA-N 307.418 4.906 0 40 DJAB CN(C)CCC(c1ccccc1)(c1ccccc1)c1ccccc1 4946300 MEUYRTNYVMSPBR-UHFFFAOYSA-N 315.460 4.973 0 40 DJAB CCN(CC)c1nc(-c2ccccc2)nc2c1oc1ccccc12 5149247 LWFQYNMTXZNGMB-UHFFFAOYSA-N 317.392 4.889 0 40 DJAB Cc1occc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 7667562 LHBVQTRCXVVZLA-UHFFFAOYSA-N 303.667 4.513 0 40 DJAB O=C(Nc1ccc(Cl)cn1)c1cccc2c(Cl)cccc12 9141179 HFRHGQXJKUHPQS-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CCC(C)(C)C1CCC(NC(=O)c2cccnc2SC)CC1 16470540 CASOCGRUQKEPHE-UHFFFAOYSA-N 320.502 4.528 0 40 DJAB CCc1cccc(CC)c1NC(=N)SCc1c(C)noc1C 24514548 UDCCHBQHHUMNNY-UHFFFAOYSA-N 317.458 4.696 0 40 DJAB CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc3nc(C)sc3c2)C1(C)C 32843310 PBNYLRCNQQWCEE-BBRMVZONSA-N 314.454 4.782 0 40 DJAB CN(C(=O)Nc1cc(Cl)ccc1F)[C@H]1CCc2ccccc21 40103860 WHMRQKODVBPZOM-INIZCTEOSA-N 318.779 4.630 0 40 DJAB CC(C)OCc1cccc(NC(=O)N(C)[C@@H]2CCCC[C@H]2C)c1 78702903 JXXXZRKEFNDVBZ-CRAIPNDOSA-N 318.461 4.654 0 40 DJAB O=C(CCc1cccc2ccccc12)NCc1ccc(Cl)cc1 222661142 FHSYFVAYLZYCMK-UHFFFAOYSA-N 323.823 4.742 0 40 DJAB COc1ccc(NC(=O)C2(c3cccc(C)c3)CCCCC2)cc1 225538965 XTHVKWGXVHYCSC-UHFFFAOYSA-N 323.436 4.844 0 40 DJAB O=C1CS[C@H](c2ccccc2Cl)N1c1ccc(Cl)cc1 408558804 VWOVMMCNGJLKAC-OAHLLOKOSA-N 324.232 4.772 0 40 DJAB COc1ccc2cc([C@H](C)C(=O)Nc3ccccc3C)ccc2c1 103442 GUZLKXFTYQTVLX-HNNXBMFYSA-N 319.404 4.899 0 40 DJAB CC(C)c1ccc(Sc2cc(F)ccc2CC(=O)O)cc1 346927 UCCBKHXVPJAIEI-UHFFFAOYSA-N 304.386 4.727 0 40 DJAB CCc1ccc2oc(=O)cc(-c3cc4cccc(OC)c4o3)c2c1 491141 RFTWUXJLUHSONV-UHFFFAOYSA-N 320.344 4.777 0 40 DJAB biogenic Cc1ccc2[nH]c3c(NCCC4=CCCCC4)ncnc3c2c1 554107 DOTAKNHBUAEVOG-UHFFFAOYSA-N 306.413 4.722 0 40 DJAB c1ccc(-c2n[n+](-c3ccccc3)c(-c3ccccc3)s2)cc1 4666813 DBSKIUPVDRUNDZ-UHFFFAOYSA-N 315.421 4.754 0 40 DJAB CSc1cccc(NC(=O)c2csc3c2CCCC3)c1 5070074 HKQOBBZOKSJDIC-UHFFFAOYSA-N 303.452 4.601 0 40 DJAB Cc1cccc(NC(=O)Cc2csc(-c3ccccc3)n2)c1C 5558480 VDFHNEPTXQGJGA-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB Cc1ccc(C(=O)O)c2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@H]21 6965681 RLZNBEGYISLJLI-YZVOILCLSA-N 323.367 4.659 0 40 DJAB CCOc1cc(C(=O)O)ccc1OCc1cccc2ccccc12 7604043 BJNCGHNEWHVOOF-UHFFFAOYSA-N 322.360 4.516 0 40 DJAB Cc1ccc(C(=O)CN(C2=NCCCC2)c2cccc(C)c2)cc1 8411432 GZDVXIOZZQWGMQ-UHFFFAOYSA-N 320.436 4.575 0 40 DJAB CCC[C@@H](O)c1nc2ccccc2n1Cc1cc(C)ccc1C 12062236 UXMCCLUTRFCSTQ-LJQANCHMSA-N 308.425 4.535 0 40 DJAB CC(C)Cc1ccc([C@@H](NC(=O)C2CC2)c2cccs2)cc1 13000050 LNZADYUYZCKIDT-GOSISDBHSA-N 313.466 4.562 0 40 DJAB O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc2ccccc12 15539949 MNOJFFAXAFZSMB-UHFFFAOYSA-N 321.351 4.581 0 40 DJAB CCN1CCO[C@](CC)(c2cc(Cl)cc(Cl)c2Cl)C1 31772632 ZPLZIUQSZVHGRN-AWEZNQCLSA-N 322.663 4.604 0 40 DJAB CCC(C)(C)c1ccc(OCCC2CCNCC2)c(Cl)c1 42771003 LMEVLMSSYMXUAX-UHFFFAOYSA-N 309.881 4.796 0 40 DJAB COc1ccc(NC(=S)Nc2c(C)cccc2Cl)cc1F 71325917 VTYUYLJWPOJIAU-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB Cc1cc(C)c(C(=O)c2ccccc2Br)cc1C 86494046 XINAEIPJZRTWQL-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)Nc2ccc(Cl)cc2)C1 100984454 HQDQNRDTCIHVSE-PBHICJAKSA-N 306.837 4.773 0 40 DJAB COc1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 411464 ZIWIFJBMKBCZTK-UHFFFAOYSA-N 308.381 4.710 0 40 DJAB Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1C 994725 XJWJGIVHLDITEH-UHFFFAOYSA-N 315.416 4.823 0 40 DJAB Cc1[nH]c2ccccc2c1[C@@H](Nc1nccs1)c1ccccn1 1106303 OVDQCPMEMVEYAQ-KRWDZBQOSA-N 320.421 4.529 0 40 DJAB O=C(Nc1ccc2c3c(cccc13)-c1ccccc1-2)C(F)(F)F 1688070 JTVRLTHKXILOBG-UHFFFAOYSA-N 313.278 4.988 0 40 DJAB CC(=O)Nc1ccc(SCc2ncc(-c3ccccc3)o2)cc1 6559967 DYBUCUJMJZSHFV-UHFFFAOYSA-N 324.405 4.592 0 40 DJAB CCc1ccc2occ(CC(=O)Nc3c(C)cccc3C)c2c1 6809757 RNHSODVIUOHJOH-UHFFFAOYSA-N 307.393 4.793 0 40 DJAB Cc1cc(C)cc(Nc2nc(-c3ccc(O)cc3O)cs2)c1 6831523 POLMGVQDBBXORL-UHFFFAOYSA-N 312.394 4.582 0 40 DJAB Cc1cccc2sc(C(=O)Nc3ccncc3)c(Cl)c12 12740874 NZCZWMUSFXZHAU-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB C[C@H](N[C@H](C)c1cccs1)c1cccc(Br)c1 20148242 JCBUUUZWBBBREJ-WDEREUQCSA-N 310.260 4.922 0 40 DJAB Cc1ccc2cccc(OCc3csc(C(C)(C)C)n3)c2n1 40152844 XRZXJSIPCFKDBS-UHFFFAOYSA-N 312.438 4.876 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c1 64982234 YUVBXISFWWMXBS-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB O=C(Cc1cccc(Cl)c1)Nc1ccccc1C(F)(F)F 67786468 AQXSPKPZFIFMTF-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB O=C(Nc1ccc2[nH]ccc2c1)N1CCC[C@H]1c1ccc(F)cc1 71803341 WWZBESGPUOMPEG-SFHVURJKSA-N 323.371 4.676 0 40 DJAB COc1c(Cl)cc(C(C)C)cc1C(=O)NC1CCCCC1 72206533 UBQATYBYSGFXKU-UHFFFAOYSA-N 309.837 4.535 0 40 DJAB CC(C)CN1CCC[C@@H]1c1cccnc1N(C)c1ccccc1 72214261 AGGXGJTVCZBURR-LJQANCHMSA-N 309.457 4.642 0 40 DJAB O[C@@H](c1ccc(Br)cc1F)C1CCCCCC1 95731355 ZYVRVPRGWWZNOV-CQSZACIVSA-N 301.199 4.592 0 40 DJAB Cc1cc(C)cc(-n2ccnc2S[C@H](C)c2nccs2)c1 96010387 ZXVFTQAGOJXCNP-CYBMUJFWSA-N 315.467 4.799 0 40 DJAB C[C@H]1CCCN(Cc2ccc3oc(-c4ccccc4F)nc3c2)C1 216790204 VNVVVTYUGHFWDF-AWEZNQCLSA-N 324.399 4.866 0 40 DJAB C[C@@H](NC(=O)c1cc2ccccc2o1)c1ccc2c(c1)CCCC2 222981597 KQYNIENJAJLLFI-CQSZACIVSA-N 319.404 4.803 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 223007617 HIOJEZOEAWRKKX-HNNXBMFYSA-N 324.493 4.921 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2c(C)cccc2[C@@H](C)CC1(C)C 223227003 RGFZOZKYRDBXPT-RDJZCZTQSA-N 317.473 4.819 0 40 DJAB CCCC[C@H](CC)COc1cc(C=O)sc1Br 1776011059 VJMGHDAGOIUSEO-JTQLQIEISA-N 319.264 4.918 0 40 DJAB c1cc2c(cc1OCOc1ccc3c(c1)CCCC3)CCCC2 2362803742 FNFYREPQUXDICT-UHFFFAOYSA-N 308.421 4.860 0 40 DJAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccccc3C)ccc2c1 103446 GUZLKXFTYQTVLX-OAHLLOKOSA-N 319.404 4.899 0 40 DJAB S=c1nc(NCc2ccccc2Cl)c2ccccc2[nH]1 425009 MMMCQOQPPWJYGP-UHFFFAOYSA-N 301.802 4.558 0 40 DJAB COc1ccccc1N[C@H](c1ccccc1)[C@H]1CCCCC1=O 3177661 KPNMCFGMTFNXLT-OXJNMPFZSA-N 309.409 4.608 0 40 DJAB Cc1sc(NC(=O)C2CCCC2)nc1-c1ccc(F)c(F)c1 3421104 USKSASGXEDPDMC-UHFFFAOYSA-N 322.380 4.525 0 40 DJAB COc1ccc(NC(=O)c2cccc(SC)c2)c2ccccc12 4517527 OKCXUBOEEDLQCK-UHFFFAOYSA-N 323.417 4.823 0 40 DJAB O=C(Nc1cccc(Cl)c1)N1CCC(c2ccccc2)CC1 6864097 JJSXGQYOILINIT-UHFFFAOYSA-N 314.816 4.752 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)Cn1c(C)cc2ccccc21 6966863 DDCUKCHMNUAAET-UHFFFAOYSA-N 312.800 4.550 0 40 DJAB O=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)Nc1cccnc1 10366969 QHZHDFKTWXBRSB-CSKARUKUSA-N 324.380 4.601 0 40 DJAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(F)cc1 12940919 CZDPSSFHAOGZPG-ZIAGYGMSSA-N 315.388 4.745 0 40 DJAB CCC[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 16021485 ADHBSPAVVCRZPP-WRUMOOJNSA-N 311.469 4.655 0 40 DJAB Cc1ccc2[nH]c(SCc3ccc(F)c4cccnc34)nc2c1 24569638 HYDGWOREUFSGLZ-UHFFFAOYSA-N 323.396 4.851 0 40 DJAB CSc1ccc([C@@H](C)NC(=O)c2ccccc2Cl)cc1 31694950 QGNSCTNRBXKOEJ-LLVKDONJSA-N 305.830 4.553 0 40 DJAB CC(C)(C)c1ccc(O)c(NC(=O)Cc2ccccc2Cl)c1 39515059 SVJBIXHFYRYOQT-UHFFFAOYSA-N 317.816 4.524 0 40 DJAB Cc1nc(-c2ccc(C(=O)Nc3cccc(C)c3C)cc2)cs1 64677348 CWFWWUBAJFIWHA-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Cc1cccc(C[S@](=O)Cc2csc(C3CCCC3)n2)c1 69818136 UENZHTPRAQIETM-OAQYLSRUSA-N 319.495 4.558 0 40 DJAB OCc1ccc(-c2cc(Cl)c(Br)cc2Cl)o1 216739340 MAJJFTZZFQMWSN-UHFFFAOYSA-N 321.985 4.508 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)Cc2ccc(Cl)cc2F)c(C)c1 224442915 DDOKRDPASJWCNH-CYBMUJFWSA-N 319.807 4.516 0 40 DJAB O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 575609849 IEIBGDAQUUQYNV-UHFFFAOYSA-N 323.826 4.653 0 40 DJAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C 2124101 BEMDNVDKNPNGEB-DKDIDLDMSA-N 314.469 4.724 0 40 DJAB O=C(c1cccc(Cl)c1)c1ccccc1CN1CCCCC1 2515504 MAHFKHLTIYIZHX-UHFFFAOYSA-N 313.828 4.557 0 40 DJAB CCN(CC)c1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1 5139476 PSJOSIPEKFFYKL-UHFFFAOYSA-N 307.393 4.615 0 40 DJAB O=C(/C=C/c1ccccc1Cl)N[C@@H]1CCCc2ccccc21 6232042 NQKFHGSHWJSCAJ-QFQMRYFISA-N 311.812 4.547 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(SC)c1 8041201 IFEPSEQPATXNIR-KRWDZBQOSA-N 315.438 4.513 0 40 DJAB CC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(C)c3)n2)c1C 8297477 ICNACOKILWKXQB-UHFFFAOYSA-N 310.422 4.933 0 40 DJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1cccc(Cl)c1C 19933241 KHHMKLPSQFTYMH-ZDUSSCGKSA-N 317.816 4.617 0 40 DJAB Clc1ccc(CNCCc2c[nH]c3ccccc23)cc1Cl 21009371 KEURMMJCGRSCAD-UHFFFAOYSA-N 319.235 4.807 0 40 DJAB Cc1ccccc1NC(=O)c1cccnc1Nc1cccc(F)c1 22072498 FKEIAQMBVASXKQ-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB CC(/C=C/[C@@]12O[C@]1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O 30731390 KEEHJLBAOLGBJZ-ILKMQKNNSA-N 316.441 4.814 0 40 DJAB endogenous,world Cc1ccc(OCCC(=O)Nc2ccc(Cl)cc2C)cc1C 32765554 HPQSYXONMAUTRF-UHFFFAOYSA-N 317.816 4.673 0 40 DJAB CC[C@H](C(=O)c1ccc(Br)s1)c1ccccc1 40235946 ADNBNMPHAYACCG-NSHDSACASA-N 309.228 4.887 0 40 DJAB CCc1ccc(NCCC(=O)C23CC4CC(CC(C4)C2)C3)cc1 55142447 UELZKPPAAMDFQQ-UHFFFAOYSA-N 311.469 4.837 0 40 DJAB CC(C)(C)[C@H](NC(=O)c1cc2c(s1)CCC2)c1cccs1 65518964 RRZOLNNPQWSGNH-OAHLLOKOSA-N 319.495 4.816 0 40 DJAB Cc1cc(SCc2ccccc2)ncc1[C@H](N)c1ccccc1 72223458 JEQWHOJUKMQEPL-HXUWFJFHSA-N 320.461 4.730 0 40 DJAB COc1cccc2cc(CNc3ccccc3N3CCCC3)oc12 83976051 VEELFJGUAYJAAC-UHFFFAOYSA-N 322.408 4.654 0 40 DJAB CCC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C 223217186 JYWZGXMZCSXWQQ-HOCLYGCPSA-N 303.446 4.649 0 40 DJAB Cc1ccc2c(c1)/C(=C/c1ccc3c(c1)OCO3)c1cccnc1-2 28943 GWRLNUQLATUCDS-VCHYOVAHSA-N 313.356 4.688 0 40 DJAB biogenic Fc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1 1390178 DHZVFLHTQHLPRT-UHFFFAOYSA-N 322.408 4.674 0 40 DJAB Cc1cc(-c2noc(-c3cccc(Cl)c3)n2)c2ccccc2n1 1426809 MTCGANLIYBUFRY-UHFFFAOYSA-N 321.767 4.914 0 40 DJAB FC(F)(F)c1nn(Cc2ccccc2)cc1-c1ccccc1 2143760 OQTVEXBUAUCAGU-UHFFFAOYSA-N 302.299 4.617 0 40 DJAB O=C(CCc1ccc(Br)cc1)c1ccccc1Cl 2516774 GSSMDMIBWOPAME-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB CCn1c2ccccc2c2cc(CNCc3ccco3)ccc21 2545035 RSVPAVZHIJBNKS-UHFFFAOYSA-N 304.393 4.697 0 40 DJAB O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1ccco1 3231106 KVEZMAKQHZDQPU-UHFFFAOYSA-N 323.192 4.570 0 40 DJAB CC(C)CC(=O)Nc1nc(-c2cccc3ccccc23)cs1 4155572 UMSPPANXAMBECX-UHFFFAOYSA-N 310.422 4.948 0 40 DJAB CC(C)OCc1ccc(C(=O)Nc2ccccc2Cl)cc1 7476653 ZGFDOYGKKOXCKZ-UHFFFAOYSA-N 303.789 4.517 0 40 DJAB Cc1nc(-c2ccccc2)sc1C(=O)N[C@H](C)c1ccccc1 7995991 QDLCJXBMCGGIAS-CYBMUJFWSA-N 322.433 4.610 0 40 DJAB Cc1ccc2cc(CSc3nncs3)c(Cl)nc2c1C 9742977 SZCFMKLFPWSGTO-UHFFFAOYSA-N 321.858 4.649 0 40 DJAB CCCCCc1ccc(C(=O)Nc2cc(F)ccc2F)cc1 19075216 GYLRVYZDLAUDOZ-UHFFFAOYSA-N 303.352 4.950 0 40 DJAB O=C(c1cc2ccccc2s1)N1CCC[C@H]1c1cccs1 22131795 KZOJONYPIRZABF-ZDUSSCGKSA-N 313.447 4.940 0 40 DJAB O[C@@H](Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 36381224 SRFRFWXSQREKOO-KRWDZBQOSA-N 318.203 4.818 0 40 DJAB FC(F)(F)c1ccc(-c2cccc(Br)n2)cc1 44120211 DRDUGYIPUFVJGO-UHFFFAOYSA-N 302.093 4.530 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3c(C)cc(C)cc3C)n[nH]2)cc1 44837590 VPMYXAWXTZTUOY-UHFFFAOYSA-N 319.408 4.563 0 40 DJAB CCc1ccc(CN[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc1 72276802 QELPSOZXXMIDPH-LJQANCHMSA-N 307.441 4.612 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)/C=C/c2ccccc2Cl)cc1 78457718 FGBCGTDQOWWWBQ-XTZCOPOCSA-N 313.828 4.793 0 40 DJAB Cc1ccccc1[C@H]1CCCN1c1ncnc2sc(C)c(C)c12 84235513 OLDIWDXVIVFNLO-MRXNPFEDSA-N 323.465 4.958 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@H](C)Sc1ccc(OC)cc1 224339527 UWRRNMJVQYAUGJ-LSDHHAIUSA-N 323.502 4.508 0 40 DJAB Cc1ccccc1NC(=O)CCc1c(Cl)cccc1Cl 225343776 TWSNNYJAZJEQPH-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB CC[C@@H](C)Oc1c(Cl)cc(Br)c2cccnc12 225393691 JBYTZXCQWNJKCB-MRVPVSSYSA-N 314.610 4.828 0 40 DJAB Cc1nc2cc(NC(=O)Nc3ccc(C)c(C)c3)ccc2s1 408979480 QZWRATXPMAXVKL-UHFFFAOYSA-N 311.410 4.866 0 40 DJAB O=C1CS[C@H](c2ccc(Cl)cc2Cl)N1c1ccccc1 179921 SAKLKDHGQMHMMW-OAHLLOKOSA-N 324.232 4.772 0 40 DJAB Cc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3)n2)cc1 282880 XMUIQTCHARKLSG-FMIVXFBMSA-N 320.417 4.770 0 40 DJAB O=C1O/C(=C\Oc2ccc(Cl)cc2Cl)c2ccccc21 481153 GPCSQWWOZKUVDS-ZSOIEALJSA-N 307.132 4.541 0 40 DJAB Fc1ccc(Sc2snnc2-c2ccc(F)cc2)cc1 1385723 MKODBEBGWALPBI-UHFFFAOYSA-N 306.362 4.635 0 40 DJAB CC(C)Oc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 1966764 FOUJZBFEUHLLIC-KPKJPENVSA-N 315.800 4.779 0 40 DJAB O=C(Oc1cccc(Cl)c1Cl)c1cc2ccccc2o1 2637681 IYWFOHFXBRRDNC-UHFFFAOYSA-N 307.132 4.959 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)Nc2ccc(Cl)cc2)cc1C 2759760 HWIPXDGLWRIAFX-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB O=C(Nc1ccc(F)c(F)c1)Nc1ccc(Cl)c(Cl)c1 5670801 GZWUMNRTFYVRDT-UHFFFAOYSA-N 317.122 4.916 0 40 DJAB Cc1cc2nc(C)n(CCOc3cccc(C)c3C)c2cc1C 6767808 ITDURCBJCQTFJG-UHFFFAOYSA-N 308.425 4.657 0 40 DJAB Cc1ccc([C@H](NC(=O)/C=C/c2ccco2)c2ccccc2)cc1 7685994 LNRHZZSFEPEXGM-QZMUEMGWSA-N 317.388 4.507 0 40 DJAB Cc1cccc(NC(=O)NCCSc2ccc(Cl)cc2)c1 9875825 WPTXIETUBXDHQT-UHFFFAOYSA-N 320.845 4.562 0 40 DJAB CCc1ccc(NC(=O)c2c(C)oc3ccc(OC)cc23)cc1 15880460 FVWUKOFRQZZFIO-UHFFFAOYSA-N 309.365 4.565 0 40 DJAB biogenic CC[C@@H](CNCc1ccccc1Cl)Oc1ccccc1C 19737606 FHIXCPHRXXGNLD-INIZCTEOSA-N 303.833 4.596 0 40 DJAB Cc1ccc([C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 36620325 GKKXQVGVHASYPH-MYZSEDEFSA-N 323.480 4.875 0 40 DJAB COc1cc(Cl)c(C)cc1N[C@H](C)c1nc(C(C)(C)C)no1 44072352 KOYXPUJORVZLEK-SNVBAGLBSA-N 323.824 4.511 0 40 DJAB Nc1cc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)ccn1 84597219 KTQSZJCWWPKLNW-UHFFFAOYSA-N 311.772 4.853 0 40 DJAB O=C(CCc1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 96656750 NYCQZORUZXCEJK-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(C)cc1 223478179 HLUDEJPZWXICRZ-HXUWFJFHSA-N 323.436 4.670 0 40 DJAB CC[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1C 225634479 DWGIJRCHTFHZQF-HXUWFJFHSA-N 307.437 4.755 0 40 DJAB Cc1cc2c(cc1C)CN(c1cccc(Br)c1)C2 298661 HYUUGZNTKZWUDY-UHFFFAOYSA-N 302.215 4.586 0 40 DJAB OCCC[C@H]1CCCCN1[C@@H](Cc1ccccc1)c1ccccc1 1666343 MZJAOMVBIUPVTP-YADHBBJMSA-N 323.480 4.597 0 40 DJAB CSc1nc(-c2ccccc2)nc2c1Cc1cccc(C)c1O2 2713117 RGBFONVIHKPNQE-UHFFFAOYSA-N 320.417 4.870 0 40 DJAB Cc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 2765359 WJGXMLRGMYIBID-UHFFFAOYSA-N 301.389 4.766 0 40 DJAB Cc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)c(C)c1 3482526 FCJMDNLFAQHACO-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB CCCC[C@@H](CC)COCC(N)COC[C@H](CC)CCCC 4416052 WZCCZANRAPTJPI-QZTJIDSGSA-N 315.542 4.780 0 40 DJAB CCC(CC)c1nnc(NC(=O)[C@@H](CC)c2ccccc2)s1 4680966 UHQHWYGXHMKKQJ-AWEZNQCLSA-N 317.458 4.574 0 40 DJAB CC(C)(C)[C@@H]1CCc2nc3sc4c(c3c(N)c2C1)CCCC4 4721797 IMKUDKQDFZSLMA-LLVKDONJSA-N 314.498 4.908 0 40 DJAB O=C(O)c1cc(C(F)(F)F)ccc1Sc1cccc(F)c1 6092531 JADNZDIOGGBXLP-UHFFFAOYSA-N 316.275 4.694 0 40 DJAB Cc1ccc(CCC(=O)Nc2c(Cl)cccc2Cl)cc1 10334105 HRJLXWXXNIRXCU-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB O=C(N[C@H](CCCc1ccccc1)c1ccccc1)c1ccoc1 11078549 JFFNNPOYYTYLDQ-HXUWFJFHSA-N 319.404 4.774 0 40 DJAB Cc1ccccc1-c1n[nH]c(SCc2ccccc2Cl)n1 20195606 LPDZBWOGIRCHRZ-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB Fc1cccc([C@@H]2CCCN2Cc2ncc(-c3ccccc3)o2)c1 40153832 VAMCGPCNAFAGSX-SFHVURJKSA-N 322.383 4.818 0 40 DJAB COc1nc2ccc(F)cc2cc1Cc1ccc(Cl)cc1 72221355 FOJJOGWLFAQKBW-UHFFFAOYSA-N 301.748 4.627 0 40 DJAB C[C@@H]1CCCC[C@@H]1OCC(=O)Nc1cccc(Cl)c1Cl 95396269 FWUWCRDCCKOVLC-MFKMUULPSA-N 316.228 4.527 0 40 DJAB CCCN(CCCC(=O)O)c1ccccc1Oc1ccccc1 225006818 QQIARLSPTSCKOL-UHFFFAOYSA-N 313.397 4.560 0 40 DJAB CCCOC(=O)c1cc(N)ccc1Nc1cc(Cl)ccc1C 225473518 LDRCCPLAGJMZMU-UHFFFAOYSA-N 318.804 4.541 0 40 DJAB O=C(Nc1nc2ccc(Cl)cc2s1)c1ccccc1Cl 126812 GFGJPLFDXLREKI-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CC(C)(C)c1csc(NC(=O)c2ccc3ccccc3c2)n1 567845 LQVVANRPNUMHBF-UHFFFAOYSA-N 310.422 4.846 0 40 DJAB O=C(NCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 577942 RTUFJWLJNXDCMJ-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB Cc1cccc(NC(=O)CSc2ccc3ccccc3c2)c1 3382546 XXACJVNRZJUXOF-UHFFFAOYSA-N 307.418 4.879 0 40 DJAB O=C(O)/C=C/c1ccc(OCc2cccc3ccccc23)cc1 6476729 POLVWLPYROFLDC-JLHYYAGUSA-N 304.345 4.517 0 40 DJAB CN(C)c1cc(-c2nc3ccccc3s2)c2ccccc2n1 12728614 JDSXWQSQYJRJFV-UHFFFAOYSA-N 305.406 4.578 0 40 DJAB Fc1cccc(Cl)c1[C@H]1SCc2nc3ccccc3n21 12942672 NLNZMDGETZJKFI-OAHLLOKOSA-N 304.777 4.623 0 40 DJAB O=C(c1ccc(Cl)cc1)n1c2ccccc2c2ccc(O)cc21 16525534 AWIQGTBYEOQEFW-UHFFFAOYSA-N 321.763 4.842 0 40 DJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C(C)C)cc1 20040938 OYWYPMCJIJVBQT-HNNXBMFYSA-N 311.425 4.778 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)N(C)[C@@H]1CCCC[C@@H]1C 27255208 IRQNCCGYCLLPIX-MGPUTAFESA-N 322.452 4.708 0 40 DJAB OC1=Nc2c(-c3ccccc3)nsc2[C@@H](c2cccc(O)c2)C1 40285939 IDJSNASRXYAKNY-CQSZACIVSA-N 322.389 4.639 0 40 DJAB CC(C)N1CCCC[C@@H]1c1cccnc1OCc1ccccc1 72212099 MIXQLRAQWCDJJG-LJQANCHMSA-N 310.441 4.596 0 40 DJAB C[C@@H](c1ccccc1F)[S@](=O)CCc1ccccc1Cl 83080045 NGWGKDDPPPVEGT-YUNKPMOVSA-N 310.821 4.532 0 40 DJAB C[C@@H](c1ccc(Cl)cc1)N(C(=O)[C@H]1C[C@H]2CC[C@H]1C2)C1CC1 107330897 JNEMNOUYOLRIMC-ATZCPQFDSA-N 317.860 4.828 0 40 DJAB CC(C)=C[C@@H]1[C@H](C(=O)N[C@H](C)c2cc(C)sc2C)C1(C)C 107331309 QBLSXGGHBRAKSY-DAXOMENPSA-N 305.487 4.781 0 40 DJAB Clc1cc(Br)cc2[nH]c(-c3ccccc3)nc12 198658253 UBNWVTTVRNGYHV-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB CC(C)[C@@H](C)NC(=O)c1ccccc1SCc1ccccc1 225205222 ZHHXRZDTFXWGIE-OAHLLOKOSA-N 313.466 4.753 0 40 DJAB CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OC(C)C)cc1 225743923 AKQWPDVJSNVOQD-IBGZPJMESA-N 321.461 4.788 0 40 DJAB Cc1cc(N)cc(Cl)c1NC(=O)c1cccc2ccccc12 226763398 ZCSKJMBBPJWRCN-UHFFFAOYSA-N 310.784 4.636 0 40 DJAB Cc1ccc(-c2nnc(SC(C)C)n2-c2ccccc2)cc1 319865 KEITYAJUEVIDRV-UHFFFAOYSA-N 309.438 4.743 0 40 DJAB CC(=O)Nc1ccc(C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 411369 NUNBSKFJTKCZSY-UHFFFAOYSA-N 324.424 4.503 0 40 DJAB Clc1ccc2nc(-c3ccccc3)c(NCc3ccco3)n2c1 413723 PCQUHOSNIBSGLP-UHFFFAOYSA-N 323.783 4.860 0 40 DJAB CCCCC(C)(C)OC(=O)Nc1ccc(Br)cc1 1710619 MHXSSMLILMABCT-UHFFFAOYSA-N 314.223 4.966 0 40 DJAB O=C(N[C@H]1CCCc2ccccc21)C1(c2ccccc2)CCCC1 2512676 KPALUINQRFAWFI-FQEVSTJZSA-N 319.448 4.692 0 40 DJAB Fc1ccc(CSc2ccc(-c3ccc(F)cc3)nn2)cc1 4356363 UGIBZKXAQPNHEH-UHFFFAOYSA-N 314.360 4.714 0 40 DJAB CCN(CC)CCC1=NC(C)(C)Cc2c1ccc1ccccc21 5469521 ZJPIGGRFGQKNBF-UHFFFAOYSA-N 308.469 4.696 0 40 DJAB CCC(=N)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)C 5964752 PGAKPLYJBQKVSR-QGZVFWFLSA-N 308.469 4.600 0 40 DJAB in-vitro Cc1cc2nc(/C=C/c3ccc(C(=O)O)cc3)sc2cc1C 6203385 MDFLTIFMIVAIDN-VMPITWQZSA-N 309.390 4.782 0 40 DJAB CCSc1ccccc1C(=O)Nc1cc(Cl)ccc1OC 6439978 FQWZMBWKAKLEFJ-UHFFFAOYSA-N 321.829 4.713 0 40 DJAB O=C(Nc1c(F)cccc1F)c1ccc(-c2ccccc2)cc1 6496205 ZGGSUYRKOCEWIY-UHFFFAOYSA-N 309.315 4.884 0 40 DJAB CCc1ccc2occ(CC(=O)Nc3ccc(C)c(C)c3)c2c1 6809751 SPMRDLRXHYYMBM-UHFFFAOYSA-N 307.393 4.793 0 40 DJAB Cc1cc([C@H]2CCCCCN2Cc2ccc(Cl)c(F)c2)no1 12185878 AKEXEBVLPXCYGL-QGZVFWFLSA-N 322.811 4.893 0 40 DJAB Cc1nc2cc(NC(=O)c3cccc(Cl)c3Cl)ccc2o1 12763854 OQFQEFHWIVRCRP-UHFFFAOYSA-N 321.163 4.695 0 40 DJAB FC(F)(F)c1cc(-c2cccs2)nc(Nc2ccccc2)n1 20798189 BWKXEILJJCZFFN-UHFFFAOYSA-N 321.327 4.968 0 40 DJAB Cc1ccc2oc([C@H]3CCN(CCCc4ccccc4)C3)nc2c1 35446488 SCQZPEUHEJUHDQ-SFHVURJKSA-N 320.436 4.558 0 40 DJAB biogenic,in-vitro C[C@@H](Sc1nc(-c2cccs2)n[nH]1)c1ccc(F)cc1F 59927703 KQLAODHOFCWCKD-MRVPVSSYSA-N 323.393 4.665 0 40 DJAB Cc1cc2nc(-c3cccc(Br)c3)oc2cc1C 62562431 LFXSGMMWDCOIQI-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB c1ccc(CCN2CCC(c3cc4ccccc4[nH]3)CC2)cc1 65966688 HZGOAJPBCZRYLT-UHFFFAOYSA-N 304.437 4.590 0 40 DJAB Oc1nc(/C(Cl)=C\c2ccsc2)nc2ccc(Cl)cc12 71806774 ALKRAQRLAJOSNL-VZUCSPMQSA-N 323.204 4.787 0 40 DJAB CCC1(CC)Oc2ccc(N[C@H](C)c3cncc(F)c3)cc2O1 97105128 DOPVPFARGBYUJW-GFCCVEGCSA-N 316.376 4.681 0 40 DJAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc2c3c(cccc13)CC2 223379181 DTBPALYPYWJMPK-AWNIVKPZSA-N 317.363 4.729 0 40 DJAB Cc1ccc(OCC(=O)Oc2ccc(-c3ccccc3)cc2)cc1 38475 WQPVQHPVSOTSHX-UHFFFAOYSA-N 318.372 4.646 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2c(C)cc(C)cc2Cl)cc1 145265 XISQECMUYWFYBH-RMKNXTFCSA-N 315.800 4.617 0 40 DJAB CCOC(=O)c1ccc2nc(-c3ccccc3)cc(Cl)c2c1 163625 KOGXNXXHPDLPST-UHFFFAOYSA-N 311.768 4.732 0 40 DJAB O=C(O)[C@H](c1ccccc1)[C@H](Cc1ccccc1)c1ccccc1 1621945 PAIMKQZXMVKNGS-NHCUHLMSSA-N 316.400 4.881 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=S)Nc1ccc(Cl)c(F)c1 3257438 USCMXTWOKPDUBZ-JTQLQIEISA-N 320.820 4.627 0 40 DJAB C[C@@H](Sc1nc2ccccc2o1)C(=O)c1c[nH]c2ccccc12 5628679 OXDLHQHKJXGCCO-LLVKDONJSA-N 322.389 4.673 0 40 DJAB CCOc1ccccc1NC(=O)Cc1coc2c(C)c(C)ccc12 6809898 NZLDPDXZBGAOGH-UHFFFAOYSA-N 323.392 4.630 0 40 DJAB CCC[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 16021487 ADHBSPAVVCRZPP-ILCGBQQYSA-N 311.469 4.655 0 40 DJAB Clc1ccccc1CNCc1c(Cl)cccc1Cl 16449704 IMFGILWSDWKHJH-UHFFFAOYSA-N 300.616 4.937 0 40 DJAB Cc1ccc([C@H](C)NC(=O)Nc2ccc(Cl)c(Cl)c2)o1 18181038 IULSZVZHVSSOIS-VIFPVBQESA-N 313.184 4.778 0 40 DJAB Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)c(C)c1 27583601 SWTZJJARDZHUSO-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB CC[C@@H](CC(=O)Nc1c(C)nn(C(C)C)c1C)c1ccccc1 71799953 AOOVVUKUIUMWKD-INIZCTEOSA-N 313.445 4.603 0 40 DJAB Cc1cc(Cl)c2[nH]c(-c3ccccc3Br)nc2c1 216915188 OWDJTSQNXNEAAP-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB C[C@@H](SCc1ccccc1)C(=O)NC(C)(C)CC(C)(C)C 223411547 PDGLTCBNXNOUPL-CQSZACIVSA-N 307.503 4.639 0 40 DJAB C[C@H](NC(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccc1 225320877 XNTFQZGBRNLWTF-LBPRGKRZSA-N 322.235 4.803 0 40 DJAB CCC1(CC)C[C@H](NC(=O)C2CCCCC2)c2ccccc2O1 225584316 SWOCAGZUBPRQPL-KRWDZBQOSA-N 315.457 4.766 0 40 DJAB CC[C@H](NC(=O)Cc1ccc(C)cc1C)c1ccc(C)cc1C 225761305 OWSNNHDRMDTGCQ-FQEVSTJZSA-N 309.453 4.730 0 40 DJAB O=C(NCc1ccc(-c2ccsc2)o1)c1cc2ccccc2o1 575611021 SMTQDKJPNKFQDT-UHFFFAOYSA-N 323.373 4.684 0 40 DJAB FC(F)(F)c1ncc(-c2ccc(Br)cc2)s1 1504244663 AFZWSWIAESQAKQ-UHFFFAOYSA-N 308.122 4.591 0 40 DJAB Cc1cc(C(=O)Nc2cccc3ccccc23)c2ccccc2n1 411439 JUOCWMGTJUKIDB-UHFFFAOYSA-N 312.372 4.949 0 40 DJAB Cc1cc(C)nc(SCCCCCCNc2ccccc2)n1 2014192 PXJXGJSPSWHDSF-UHFFFAOYSA-N 315.486 4.858 0 40 DJAB O=C(Nc1ccc2oc3ccccc3c2c1)c1ccc(F)cc1 2654500 RNCYNVVXSQJERJ-UHFFFAOYSA-N 305.308 4.977 0 40 DJAB O=C(Nc1nc2ccc3ccccc3c2s1)c1cccc(F)c1 3168665 XLNNCZKYJXYOCF-UHFFFAOYSA-N 322.364 4.841 0 40 DJAB Fc1ccccc1-c1csc(Nc2cccc(F)c2F)n1 3880185 VLAPVCYPEVBSLT-UHFFFAOYSA-N 306.312 4.971 0 40 DJAB COC1=CC2=CC[C@H]3[C@H]4CC[C@@]5(CO5)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 3982464 HECCEGWAJYZYKW-COXXTLHVSA-N 314.469 4.858 0 40 DJAB CCOc1c(/C=C/c2ccc3cccc(O)c3n2)cccc1OC 4414021 DNPDIGNZZRTVGW-ACCUITESSA-N 321.376 4.518 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)COc1ccc(Cl)cc1 4666326 QNNBLCVMFQLQAZ-ZDUSSCGKSA-N 317.816 4.871 0 40 DJAB CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1 5477911 LEQUEJFLXTZREZ-UHFFFAOYSA-N 309.438 4.566 0 40 DJAB c1ccc2c(c1)SCCCN2Cc1nc2ccccc2s1 7218164 LYONRRIMKFKWMO-UHFFFAOYSA-N 312.463 4.799 0 40 DJAB Clc1ccc(Nc2nnc(-c3cc4ccccc4o3)[nH]2)cc1 8903569 HHKYOSKRFNZIOU-UHFFFAOYSA-N 310.744 4.615 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)N1CCC[C@@H]1c1ccccc1 9895001 HCSGSIAXMHVJOH-MRXNPFEDSA-N 320.219 4.971 0 40 DJAB Cc1ccc(SCC(=O)Nc2cc(Cl)ccc2C)cc1 11400412 DKDFMEOKPOTQJZ-UHFFFAOYSA-N 305.830 4.688 0 40 DJAB Cc1cccc(C)c1NC(=O)/C=C/c1cccc2cccnc12 12795830 ULCFLRIDEWWBKP-VAWYXSNFSA-N 302.377 4.504 0 40 DJAB Cc1ccc([C@@H](NC(=O)Cc2cccs2)c2ccccc2)cc1 14577220 CELXINWARNPTJS-FQEVSTJZSA-N 321.445 4.505 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Oc1ccc(F)cc1 14739502 GMBQJYDBWLLSGO-CQSZACIVSA-N 315.388 4.664 0 40 DJAB C[C@@H](NC(=S)Nc1cccc(Cl)c1)c1ccc(F)cc1 16316040 QZLNPHZTYVRTHH-SNVBAGLBSA-N 308.809 4.527 0 40 DJAB CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 36384633 RJKFOVLPORLFTN-UFOPBENGSA-N 314.469 4.724 0 40 DJAB CN(Cc1ccccc1NC(=O)C1CCCC1)C1CCCCC1 39969203 NTEXZSWVGPTJQK-UHFFFAOYSA-N 314.473 4.580 0 40 DJAB COc1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1 48038045 WCUYPGGEQFBDCY-UHFFFAOYSA-N 300.427 4.628 0 40 DJAB C(=C1\CCC[C@H]2C1=NN[C@@H]2c1cccs1)\c1cccs1 51330006 JMJXYWVWVKRPTJ-ATZMKFKVSA-N 300.452 4.694 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(F)cc(F)c2)c(Cl)c1 71761087 YCBIFDLKCJESPH-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCCN1CCCC[C@H]1c1cccnc1OCc1ccccc1 72212098 GNOUZDOVYBBOKB-IBGZPJMESA-N 310.441 4.598 0 40 DJAB CCC[C@H](O)c1nc2ccccc2n1Cc1ccc(Cl)cc1 76556494 ZPYVXLHPYPRILU-KRWDZBQOSA-N 314.816 4.572 0 40 DJAB CCOC(=O)c1cccc(OCc2cccc3ccccc23)c1 96538910 HJYAFGXOWLYHRB-UHFFFAOYSA-N 306.361 4.596 0 40 DJAB Cc1noc2c1[C@H](c1ccccc1)C1=C(O)CC(C)(C)CC1=N2 102727967 VFJXMWYZBZWXJM-INIZCTEOSA-N 308.381 4.833 0 40 DJAB CC(C)c1ccc(NC(=O)c2cnc(-c3ccccc3)nc2)cc1 108999565 MDCCLHXKAFTWRK-UHFFFAOYSA-N 317.392 4.519 0 40 DJAB Cc1cccc2c1N(Cc1ccc(C(=O)O)o1)C(C)(C)C[C@@H]2C 223233465 OXMYBDIGLLRYFY-ZDUSSCGKSA-N 313.397 4.579 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)Cc2ccc(Cl)cc2)cc1C 223433710 QVIIBKQUMUPUCD-OAHLLOKOSA-N 315.844 4.685 0 40 DJAB O=C(CCc1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 225368801 XFXYGMGZLUZCCL-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB CC[C@@H](C)Oc1ccc(NC(=O)C2(OC)CCCCCC2)cc1 225630174 OBQMBOVRWTWYGL-OAHLLOKOSA-N 319.445 4.542 0 40 DJAB c1ccc(Cc2cnc([C@@H]3CCCN3Cc3ccccc3)o2)cc1 257251028 JPCCDBWLTPDCJP-FQEVSTJZSA-N 318.420 4.603 0 40 DJAB C[C@H](SCc1ccccc1)C(=O)NC1CCCCCCC1 408564642 ZFLKXLIULSLXIA-HNNXBMFYSA-N 305.487 4.537 0 40 DJAB Cc1cccc(C(=O)OC(c2ccccc2)c2ccccc2)c1 409181816 FRWLKXCEXPETNM-UHFFFAOYSA-N 302.373 4.941 0 40 DJAB Cc1ccccc1C(=O)N[C@H](C)Cc1csc2ccccc12 575620016 HPEQLXYSKOSXDA-CQSZACIVSA-N 309.434 4.571 0 40 DJAB O=C(NCCc1ccccc1)C1[C@H]2CCC=CCCC=CCC[C@H]12 1559538618 FSDMXVOISCPCOM-AHTKWCMKSA-N 323.480 4.674 0 40 DJAB Cc1c(-c2ccc(Cl)cc2Cl)c(=O)oc2cc(O)ccc12 57997 CYVRVLQZKWRLMB-UHFFFAOYSA-N 321.159 4.781 0 40 DJAB biogenic Cc1ccc(Oc2nc(C)nc3sc4c(c23)CCCC4)cc1 125877 UJKXNGWQKZEBOS-UHFFFAOYSA-N 310.422 4.979 0 40 DJAB Cc1ccc(NCn2nc(-c3ccccc3)oc2=S)c(C)c1 329456 BYJSASYGQRADLP-UHFFFAOYSA-N 311.410 4.559 0 40 DJAB O=C(Nc1ccc(Cl)cn1)c1ccc(Oc2ccccc2)cc1 353794 KDEFOWSYDNVYSK-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB Cc1ccccc1OCCCCSc1nc2ccccc2[nH]1 1926975 XAEWTGUQIOVGMP-UHFFFAOYSA-N 312.438 4.823 0 40 DJAB CCc1nc(Nc2ccc(F)cc2)c2oc3ccccc3c2n1 5179916 SLXNLWGKBAYUON-UHFFFAOYSA-N 307.328 4.821 0 40 DJAB CCOc1ccccc1NC(=O)Nc1cn(CC)c2ccccc12 5266141 AWPPJLRSCPXYJC-UHFFFAOYSA-N 323.396 4.704 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 8495476 ZJNMHRJSBYVOEJ-OAHLLOKOSA-N 324.207 4.790 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)N(C)[C@H]1CCCC[C@@H]1C 27255191 IRQNCCGYCLLPIX-YWZLYKJASA-N 322.452 4.708 0 40 DJAB Cc1ccc(C(=O)N(C)[C@@H](C)c2cc3ccccc3o2)cc1C 32753933 JHERCZXBTZOVMQ-HNNXBMFYSA-N 307.393 4.883 0 40 DJAB CC(C)NC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 48389727 XDCXKZYLPYNCSD-UHFFFAOYSA-N 322.644 5.000 0 40 DJAB CCSc1ccc([C@@H](C)N[C@@H](C)c2cnc(C)nc2C)cc1 97016776 DMXLWUAZHUNNIX-OLZOCXBDSA-N 315.486 4.617 0 40 DJAB CCC[C@](C)(OC)C(=O)Nc1cc(C)c(O[C@@H](C)CC)c(C)c1 225613667 UEBPWMLAVBDOGX-KXBFYZLASA-N 321.461 4.624 0 40 DJAB COc1ccc(Cl)cc1NC(=O)c1cc(C)c(C)cc1C 225640808 VBXUOBKYSBHKMF-UHFFFAOYSA-N 303.789 4.526 0 40 DJAB Cc1ccccc1-c1noc([C@H](C)Oc2ccccc2Cl)n1 505018441 KKTNOMHJNDRRMI-LBPRGKRZSA-N 314.772 4.838 0 40 DJAB CC(C)=C[C@@H]1[C@@H](COCc2cc3c(cc2Cl)OCO3)C1(C)C 1656221 GZASYEUXIPAMGE-ZIAGYGMSSA-N 322.832 4.824 0 40 DJAB Cc1ccc(N[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 3352798 NPANGQRACIPYEX-HNNXBMFYSA-N 304.393 4.587 0 40 DJAB Cc1ccccc1[C@@H]1N[C@@H](c2ccccc2C)[C@@H](C)C(=O)[C@H]1C 4289843 GZFSBHPTKSDFKX-WOUAJJJCSA-N 307.437 4.530 0 40 DJAB Cc1ccsc1[C@H]1N=C(O)c2c(sc3c2CC[C@@H](C)C3)N1 4571567 GWRODVCDMCZULP-CLAHSXSESA-N 318.467 4.672 0 40 DJAB CC1CCC(NC(=O)c2ccccc2COc2ccccc2)CC1 21707803 LUULHIMPOBTYCN-UHFFFAOYSA-N 323.436 4.574 0 40 DJAB Cc1cccc(C(=O)Nc2ccccc2Sc2ccccc2)n1 32909615 WNZJTBIDWINWGY-UHFFFAOYSA-N 320.417 4.794 0 40 DJAB CCc1cccc(Nc2cc(C(=O)OC)nc3c(C)cccc23)c1 38487129 HEEHROHABKPIRN-UHFFFAOYSA-N 320.392 4.636 0 40 DJAB CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCc2ccccc21 40049946 LXARVNDWBLBPRD-HNNXBMFYSA-N 320.219 4.753 0 40 DJAB C1=C[C@H]2[C@H]1C1(c3ccccc3)N=NC2(c2ccccc2)[C@@H]2C=C[C@H]21 101036157 XHUBGMGRWVFIGJ-JEYFUZRVSA-N 310.400 4.861 0 40 DJAB Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@H](C)C(=O)[C@H]2C)cc1 102045649 ORKDRKWSOGIHNW-CPLUKWAASA-N 307.437 4.530 0 40 DJAB COc1ccc(CCC(=O)Nc2cccc3ccccc23)cc1C 225843962 HEZHJAZOQACDOS-UHFFFAOYSA-N 319.404 4.728 0 40 DJAB CC[C@@H](C(=O)c1ccc(Br)cc1F)c1ccccc1 575362113 DGMIZDOZLVTNJP-CYBMUJFWSA-N 321.189 4.965 0 40 DJAB CCC(=O)N1c2ccc(C)cc2[C@H](Nc2ccc(C)cc2)C[C@@H]1C 377675 UKBVYVXBXBWDEW-QFBILLFUSA-N 322.452 4.992 0 40 DJAB CSCc1ccc(C(=O)Nc2ccccc2SC)cc1 3439902 CGCREJRXRAKKGI-UHFFFAOYSA-N 303.452 4.524 0 40 DJAB CCC(=O)c1ccc(OC(=O)/C=C/c2cccc(Cl)c2)cc1 3603433 SXRKDXJGPFZOFC-IZZDOVSWSA-N 314.768 4.552 0 40 DJAB CC1=N/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)O1 4811372 CKJXVIUEYRESOE-QPEQYQDCSA-N 322.147 4.570 0 40 DJAB O=C(CCSCc1ccccc1)Nc1ccc(F)c(Cl)c1 7685890 KDIKSFMSWLZDFD-UHFFFAOYSA-N 323.820 4.741 0 40 DJAB O=C(Nc1ccccc1Oc1ccccc1Cl)c1ccco1 14198471 BLQJUNATJRYOGV-UHFFFAOYSA-N 313.740 4.978 0 40 DJAB O=C1[C@@H](Cc2cccs2)c2ccccc2N1c1ccccc1 15018265 NOAAQJRGNCBIJW-KRWDZBQOSA-N 305.402 4.753 0 40 DJAB CCc1ccc([C@H](C)NC(=O)CSc2ccc(C)cc2)cc1 15402754 SRGGLTNXOCQFGM-HNNXBMFYSA-N 313.466 4.527 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc3nc(C)sc3c2)cc1 16270083 NXFQSHCNEJXOQE-UHFFFAOYSA-N 313.451 4.722 0 40 DJAB CC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1 20616563 LXZABDZIFWMVDY-KGLIPLIRSA-N 309.335 4.667 0 40 DJAB C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1 26278168 LGUXLRSWEKEXMZ-UHFFFAOYSA-N 306.434 4.586 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1nccc2c(Cl)cccc12 33621642 XRTLIRBMJKGLAX-CQSZACIVSA-N 319.880 4.811 0 40 DJAB O=C(Cc1ccccc1)c1cccc(OCc2ccccc2)c1 39003985 RBVFDJZEGWCHLZ-UHFFFAOYSA-N 302.373 4.691 0 40 DJAB Cc1cc(NC(=S)Nc2cc(F)ccc2C)ccc1Cl 71761620 DBHHRNUEXLWMTI-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCc1ccc2nc(C)cc(Nc3ccc(C(=O)O)cc3)c2c1 78401604 AZBZAIMHNDGRDS-UHFFFAOYSA-N 306.365 4.547 0 40 DJAB CC(C)(C)c1ccc(C(=O)CC2(CC(=O)O)CCCC2)cc1 95633994 DAWGJBPUCMUKHC-UHFFFAOYSA-N 302.414 4.592 0 40 DJAB CCN(c1cc(Br)ccc1F)C1CCCCC1 95915590 AHMVQRGPHOSPQT-UHFFFAOYSA-N 300.215 4.747 0 40 DJAB O=C(c1ccc(Cl)c(Cl)c1)c1cc(F)c(F)cc1F 95916644 HQOFGOFGBZKBRP-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB Brc1cncc(Oc2cccc3ccccc23)c1 101241946 KLQNUDUVIIXZFU-UHFFFAOYSA-N 300.155 4.790 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1ccccc1CC 408586091 LASJKQFZAWTMJX-UHFFFAOYSA-N 303.789 4.553 0 40 DJAB c1csc(C2=NN3[C@H](C2)c2ccccc2OC32CCCC2)c1 115088 OFEZFEKKERIMKE-OAHLLOKOSA-N 310.422 4.562 0 40 DJAB CC(C)C(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)Nc2ccccc21 3065072 KLNRFEANOBVSAV-DNVCBOLYSA-N 308.425 4.621 0 40 DJAB C[C@H](c1ccco1)N(C(=O)/C=C/c1cccs1)c1ccccn1 3177982 RWEPPWVJGGVPKH-ATWMFIQVSA-N 324.405 4.544 0 40 DJAB O=C(O)c1cccc2c1N[C@H](c1ccccc1)[C@H]1[C@@H]2[C@H]2CC[C@@H]1C2 4151488 PDTXZAZUEFJOMH-RMIBSVFLSA-N 319.404 4.681 0 40 DJAB c1ccc2c(c1)CCC[C@H]2Nc1ncnc2sc3c(c12)CCC3 6541335 UVJMGICBNKJUCR-OAHLLOKOSA-N 321.449 4.670 0 40 DJAB CC1CCC(N[C@H](C)CC(=O)Nc2ccccc2C(C)C)CC1 9515110 FUEOKAJBHFWXMP-AQFXKWCLSA-N 316.489 4.695 0 40 DJAB Cc1ccc(Sc2cncc(OCc3ccccc3)n2)cc1 12752244 QMZNFVGTBIKOKE-UHFFFAOYSA-N 308.406 4.515 0 40 DJAB Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2C)cc1F 12752794 ALGFAHOVPAMZCR-UHFFFAOYSA-N 320.367 4.757 0 40 DJAB CCc1ccc(-c2noc(-c3cc(Cl)ccc3OC)n2)cc1 12856600 LMSJYIRKHYXKCV-UHFFFAOYSA-N 314.772 4.628 0 40 DJAB O=C(Nc1cccc2cccnc12)c1ccccc1C(F)(F)F 14517636 SNOKCBSGFSGXSQ-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB Cc1nc2cc(NC(=O)/C=C/c3ccc([C@@H]4C[C@H]4C)o3)ccc2o1 16261470 WMSXPJZAUSIKJM-DJBPLVEDSA-N 322.364 4.505 0 40 DJAB C[C@H]1C[C@@H](C)OP(=O)(Oc2ccc(Cl)cc2Cl)O1 17300780 FSFXGQRPEMGPHI-CXXGQYILSA-N 311.101 4.694 0 40 DJAB Cc1cc([C@@H]2CCCCCN2Cc2ccnc3ccccc23)on1 19120332 PAIQRBOMDQRQJE-IBGZPJMESA-N 321.424 4.649 0 40 DJAB CCC(C)(C)c1ccc(OCCNc2ccc(OC)cc2)cc1 19737708 OUAJYJZPVJUBLP-UHFFFAOYSA-N 313.441 4.874 0 40 DJAB C[C@H](NC(=O)CCc1ccsc1)c1cccc2ccccc12 24650103 MNNXCTJKACQXGJ-AWEZNQCLSA-N 309.434 4.711 0 40 DJAB CN(C(=O)Nc1cc(Cl)ccc1F)[C@@H]1CCc2ccccc21 40103859 WHMRQKODVBPZOM-MRXNPFEDSA-N 318.779 4.630 0 40 DJAB CCCCN1CCCC[C@@H]1c1ccc(NC2CCCC2)nc1 72213982 KYXGEVGOZYMPOR-GOSISDBHSA-N 301.478 4.763 0 40 DJAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1c1cc(Cl)nc(C)n1 72318927 JMCCOLNASMVXQJ-HOTGVXAUSA-N 315.848 4.601 0 40 DJAB COc1ccc(-c2nc(Cl)cc(-c3ccc(C)cc3)n2)cc1 78401233 URZIRDQJYJUECZ-UHFFFAOYSA-N 310.784 4.781 0 40 DJAB O=C1/C(=C/c2cccs2)c2ccccc2N1c1ccccc1 136394053 MVJNIHBTLMSAMJ-GHRIWEEISA-N 303.386 4.967 0 40 DJAB CC/C=C/C[C@H](O)/C=C/C=C/C/C=C\C/C=C\CCCC(=O)O 256080150 WLKCSMCLEKGITB-SUZPHYCNSA-N 318.457 4.964 0 40 DJAB Cc1ccc(SCC(=O)Nc2cccc(OC(C)C)c2)cc1 408575769 QSICORCJDIBFAD-UHFFFAOYSA-N 315.438 4.513 0 40 DJAB C[C@H](CCc1ccco1)NC(=O)Nc1cccc2ccccc12 1242576 QAROFGXROQEASL-CQSZACIVSA-N 308.381 4.576 0 40 DJAB CCOc1ccccc1OCCCCCCN1CCC(C)CC1 2183526 WJXVRTDOIRQHIS-UHFFFAOYSA-N 319.489 4.756 0 40 DJAB Cc1cc(C(=O)Nc2ccc3ccccc3c2)c2ccccc2n1 2726287 BRUZMBCMIOXDKS-UHFFFAOYSA-N 312.372 4.949 0 40 DJAB Fc1ccc(-c2cc3ncnc(Oc4cccnc4)c3s2)cc1 9468712 PPCGDLGUOOAABH-UHFFFAOYSA-N 323.352 4.685 0 40 DJAB Cc1cc(C(=O)Nc2ccccc2Oc2ccccc2)c(C)o1 12971701 SSKZVSQWPBRIDE-UHFFFAOYSA-N 307.349 4.941 0 40 DJAB CCOc1ccc(C(=O)O)cc1COc1ccc2ccccc2c1 24549480 NHASNEQGCQFPOO-UHFFFAOYSA-N 322.360 4.516 0 40 DJAB O=C(Nc1nc2c(F)cccc2s1)Nc1ccccc1Cl 56905998 LVRCCTFWIWQSAN-UHFFFAOYSA-N 321.764 4.733 0 40 DJAB O=C(c1cccc2ccccc12)N1CCC[C@H]1c1ccc(F)cc1 58354978 CNODJBINMHTJOK-FQEVSTJZSA-N 319.379 4.956 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](Nc1cccc(C(F)(F)F)c1)C2=O 100928187 RSQRXIODEQCIAU-BJJXKVORSA-N 311.347 4.511 0 40 DJAB O=C(O)[C@H](Cc1cccc2ccccc12)Sc1ccccc1 146074933 HOULWTGKVDHRIL-SFHVURJKSA-N 308.402 4.628 0 40 DJAB Fc1ccc(Cl)c(OCc2ccc(Br)cc2)c1 304113526 JHVDXVJSWZTLJT-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB COc1cc(Cl)c(C)cc1NC(=O)c1cc2ccccc2o1 145430 ALPADNZUVDZNGP-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB COc1ccccc1/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1 149661 WBBNDVZZIPPXNB-RMKNXTFCSA-N 322.191 4.654 0 40 DJAB C1=CC2(C=C1)OC21CCC2(C=C[C@@]3(C2)O[C@@H]3C2CCCCC2)CC1 1765714 LBCZHMAMCHADHC-NYOITOSFSA-N 324.464 4.858 0 40 DJAB CC(C)Oc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1 3295281 GFWYVRXTZIKETG-UHFFFAOYSA-N 314.312 4.512 0 40 DJAB CCc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 4666225 IWDDJFCLKXQRKF-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB COc1ccc(C)cc1N[C@@H](C)c1nnc(-c2cccc(C)c2)o1 9119110 QUDQLNWNOVLCOC-AWEZNQCLSA-N 323.396 4.535 0 40 DJAB Cc1ccc2cccc(NC(=O)c3ccc(C)c(Cl)c3)c2n1 9190173 ICCVJOUWLNXUAB-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB O=C(Nc1cnc2ccccc2c1)c1cccc(C(F)(F)F)c1 12754789 RCPKWUAOHALLBA-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 13747935 PIURONMCIHPZPC-UHFFFAOYSA-N 310.344 4.823 0 40 DJAB Cc1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)nc1 21877210 FWAMXRMMOVKGKC-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB CCOc1ccc2ccccc2c1CNCCc1ccccc1 22074384 ZFZMHIJMNKXTCR-UHFFFAOYSA-N 305.421 4.571 0 40 DJAB Cc1cc2c(c3ncccc13)OCN(Cc1ccc(Cl)cc1)C2 31750083 QMZSAWNFUFZLDX-UHFFFAOYSA-N 324.811 4.549 0 40 DJAB Cc1cccc([C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 36620970 GEBLSXKCKCKHNC-MYZSEDEFSA-N 323.480 4.875 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](C)Oc1ccc(C)c(C)c1 64982568 RNNASWYXEPABBE-INIZCTEOSA-N 311.425 4.580 0 40 DJAB O=C(COC1CCCC1)OCc1sc2ccccc2c1Cl 84587763 QUQJFZHOUUBABN-UHFFFAOYSA-N 324.829 4.557 0 40 DJAB CC[C@@H](NC(=O)Cc1cc(C)ccc1C)c1ccc(C)cc1C 219277117 UNRPBBVFISSOML-HXUWFJFHSA-N 309.453 4.730 0 40 DJAB CCNCc1c(C)n(C(C)C)c2ccc(O[C@@H](C)CC)cc12 223764791 LUCGZTCESKNVBT-AWEZNQCLSA-N 302.462 4.817 0 40 DJAB Cc1ccc(CCCNC(=S)Nc2cc(C)ccc2C)cc1 225386401 RGJJUZDUDOUCLZ-UHFFFAOYSA-N 312.482 4.531 0 40 DJAB Cc1cc(OCc2ccccc2)ccc1C(=O)C(F)(F)Cl 309730552 RPIQUTQVBNOGNX-UHFFFAOYSA-N 310.727 4.588 0 40 DJAB Cc1cc(Oc2cccc([C@@H]3CCCN3)n2)cc(C)c1Cl 2037873361 CYSHIUXHBJUELE-AWEZNQCLSA-N 302.805 4.569 0 40 DJAB Cc1ccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1 192520 NBONNPLYVRJNRN-UHFFFAOYSA-N 321.763 4.602 0 40 DJAB Cc1ccc2occ(C(=O)c3ccc(C(C)(C)C)cc3)c(=O)c2c1 266033 FSBUJWWKBGDYDS-UHFFFAOYSA-N 320.388 4.630 0 40 DJAB Cc1cc(F)ccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C 3431130 PAJQRKQJCDCLSG-LBPRGKRZSA-N 321.779 4.502 0 40 DJAB CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)c2ccccc21 5266058 CWEAXIMBIHJFSL-AWEZNQCLSA-N 307.397 4.544 0 40 DJAB Cc1cccc(CN2C(=O)S/C(=C/c3ccccc3C)C2=O)c1 6478759 UYMDAXRBPMEFMZ-GZTJUZNOSA-N 323.417 4.540 0 40 DJAB CCc1ccc([C@H](C)NC(=S)Nc2ccccc2CC)cc1 13931017 OTKNUEVXFDTNAZ-AWEZNQCLSA-N 312.482 4.859 0 40 DJAB CCc1ccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)cc1 13931355 UMISQBGDLUJGLH-OAHLLOKOSA-N 312.482 4.913 0 40 DJAB O=C(Nc1ccc(F)cc1F)Nc1ccccc1C(F)(F)F 16449444 SPLVNJWAYSGFNO-UHFFFAOYSA-N 316.229 4.628 0 40 DJAB Cc1ccc(Nc2ncccc2C(=O)Nc2cccc(C)c2)cc1 22072427 DWJHXOOFRXUVAZ-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB O=C(CCc1ccc(Cl)cc1)Nc1nc2ccccc2s1 28232819 RIEKRYVNHFVHJB-UHFFFAOYSA-N 316.813 4.521 0 40 DJAB CC(C)Sc1ccccc1C(=O)N[C@H](C)c1ccc(F)cc1 49930131 ZTRWEOXTRHFEPX-CYBMUJFWSA-N 317.429 4.817 0 40 DJAB Cc1ccc([C@H](C)NC(=O)/C=C/c2ccc(Cl)cc2)cc1C 59351153 ICWJGXSLTYMMKT-USYSOWRXSA-N 313.828 4.847 0 40 DJAB Cc1nc2ccccc2n1Cc1cc(-c2cccc(Cl)c2)no1 66089045 XVDXKOPNOPHMJP-UHFFFAOYSA-N 323.783 4.701 0 40 DJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccccc2C)c1 69634231 XXENLWFYBLGCPN-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(O[C@H](C)CC)cc1 225737626 PTPXTMWQYDDDBZ-BEFAXECRSA-N 321.461 4.788 0 40 DJAB O=C(CCCCCBr)c1ccc(Cl)cc1F 385564423 POHOFHSYPJCJAW-UHFFFAOYSA-N 307.590 4.617 0 40 DJAB CCOC(=O)c1c(Sc2ccc(C)cc2)cc(C)nc1Cl 166624 NYPCRCWJQIOQPZ-UHFFFAOYSA-N 321.829 4.680 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1Br 335112 IVMJLCHEVWUVJV-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 3870175 ORNBQBCIOKFOEO-QJSKAATBSA-N 316.485 4.515 0 40 DJAB biogenic,in-vivo C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc2ccccc2c1 6652093 GHDYTNSWCZYFAC-AWEZNQCLSA-N 323.823 4.913 0 40 DJAB CC(C)CNCc1cc(Cl)ccc1OCc1ccc(F)cc1 6883556 YBPURMAJPBHOOU-UHFFFAOYSA-N 321.823 4.804 0 40 DJAB Cc1cc2nc(Nc3cccc(Cl)c3)c3ccccc3n2n1 7737811 JCPDINPFZXAEJZ-UHFFFAOYSA-N 308.772 4.588 0 40 DJAB Cc1c([C@@H](C)NC(=O)c2cc3ccccc3[nH]2)oc2ccccc12 59315511 DQKURKRAILATEQ-CYBMUJFWSA-N 318.376 4.714 0 40 DJAB FC(F)(F)c1ccc(-c2cncc(Br)c2)cc1 72192742 RHTHQKSQZWMKTH-UHFFFAOYSA-N 302.093 4.530 0 40 DJAB CCC[C@@H]1CCCN([C@@H](C)c2nnc(-c3cccs3)o2)CC1 84740769 SXSWLKUQIYJNSH-UONOGXRCSA-N 319.474 4.761 0 40 DJAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@@H](C)CC)c(C)c1 225694102 BHCRIZWWDGERHB-HNAYVOBHSA-N 321.461 4.706 0 40 DJAB Cc1c(-c2ccccc2)[nH]c2c(C(F)(F)F)cccc2c1=O 685938417 MANDWZJRBUREOK-UHFFFAOYSA-N 303.283 4.522 0 40 DJAB Cc1ccc(NC(=O)c2ccc(C)c(Br)c2)cc1C 38509 PSHNRAPHWMHQFC-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 258824 FNILKYPBEUSXNC-RUDMXATFSA-N 322.191 4.654 0 40 DJAB aggregator,biogenic O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc2cccnc12 556567 WTNMIBKTIJIVQG-DHZHZOJOSA-N 308.768 4.540 0 40 DJAB Cc1ccn2cc(-c3sc(-c4ccccc4)nc3C)nc2c1 1390126 WIFAMKPCYAGPFZ-UHFFFAOYSA-N 305.406 4.742 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2cccc(Cl)c2)c(C)c1 1913974 FYDLFVMDLBUGFJ-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB CCCCN(CC)C(=O)c1c(-c2ccccc2Cl)noc1C 2458955 OQUUBCKVMLNFFH-UHFFFAOYSA-N 320.820 4.566 0 40 DJAB CSc1ccccc1C(=O)Nc1ccc2sc(C)nc2c1 4517381 HBMINHSUVTXQGU-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB CCCOc1ccccc1[C@H]1CC(=O)Nc2c1ccc(C)c2C 4911638 BALSUASERILEGX-QGZVFWFLSA-N 309.409 4.566 0 40 DJAB CCc1nc(Nc2ccc(C)cc2)c2oc3ccccc3c2n1 5180599 TXODXXMSKXUDNF-UHFFFAOYSA-N 303.365 4.990 0 40 DJAB CCCCCc1nn2cc(-c3ccc(Cl)cc3)nc2s1 5182387 DNRRQTKMQPJLFE-UHFFFAOYSA-N 305.834 4.844 0 40 DJAB CCCCn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1 6430080 YABUWRGOBLZOKS-UHFFFAOYSA-N 305.805 4.626 0 40 DJAB CC(C)[C@@H](NC(=O)N[C@@H](c1ccccc1)C1CC1)c1ccccc1 9936640 WEQSJVQFUDSXEE-UXHICEINSA-N 322.452 4.834 0 40 DJAB O=C(N[C@H](c1ccccc1)C1CC1)c1ccccc1C(F)(F)F 11201993 PDUIQUOZOMRPKT-MRXNPFEDSA-N 319.326 4.587 0 40 DJAB C[C@H]1CCC[C@@]2(C=Cc3cc4c5c(c(=O)oc4cc3O2)CCC5)C1 11867372 VQJKAXZTEGCRCK-YEJXKQKISA-N 322.404 4.636 0 40 DJAB O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccccc1Cl 12459904 YRFCNNOIKNAFID-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 12655750 LPIHDSBQLYQECR-NADOGSGZSA-N 316.485 4.938 0 40 DJAB biogenic Cc1cccc(NC(=O)c2cccnc2Nc2cccc(F)c2)c1 22072441 CZMVXVFHXZLSKC-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB Cc1ccc2cccc(OCc3cc(F)cc4cccnc34)c2n1 31608707 XBBIYEWFDBRVMI-UHFFFAOYSA-N 318.351 4.810 0 40 DJAB Fc1ccc(NC(=S)Nc2ccc3c(c2)CCC3)c(Cl)c1 53515439 UMWRASIPROGRBD-UHFFFAOYSA-N 320.820 4.777 0 40 DJAB C[C@@H](c1ccco1)N(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1 60017527 NAHCGRHPTDBUMK-JTQLQIEISA-N 324.207 4.952 0 40 DJAB Cc1sc(Nc2cccnc2)nc1-c1ccc(Cl)cc1 67322044 DWIKVGXUBDVOAA-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB CCCCN1CCC[C@H]1c1cccnc1OCc1ccccc1 72212085 HPJUUFNRFNDGMV-IBGZPJMESA-N 310.441 4.598 0 40 DJAB Cc1ccccc1-c1nc2cc(Cl)cc(Br)c2[nH]1 216913361 UMASVHLKWIELLH-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CCC(CC)NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 225800875 DACBZCXPBWBXLM-UHFFFAOYSA-N 324.799 4.834 0 40 DJAB Cc1ccccc1C(=O)N[C@@H](C)Cc1csc2ccccc12 575620015 HPEQLXYSKOSXDA-AWEZNQCLSA-N 309.434 4.571 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)/C=C/c1ccc(Cl)cc1 1986148 FFYBTXOFSJQLEZ-RUDMXATFSA-N 306.192 4.954 0 40 DJAB CCCCc1ccc(C(=O)Oc2cccc3ncccc23)cc1 3079280 BWRSMERPCPRXJH-UHFFFAOYSA-N 305.377 4.797 0 40 DJAB COc1ccc(-c2csc(-c3cccs3)n2)cc1OC 3388891 HUIMOYYPZDEASW-UHFFFAOYSA-N 303.408 4.556 0 40 DJAB CCOc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1 3476687 XLSBOCXTDRRRGW-UHFFFAOYSA-N 303.446 4.876 0 40 DJAB Cc1ccc(C)c(C(=O)CSc2cccc3cccnc23)c1 4740868 BQZVRZWCZCRIFE-UHFFFAOYSA-N 307.418 4.827 0 40 DJAB Fc1cccc(CSc2ncnc3sc4c(c23)CCC4)c1 6112414 GNHPXWAOUXVCNF-UHFFFAOYSA-N 316.426 4.611 0 40 DJAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@@H]1CC=CCC1 6657917 BLBCTNPWNNHZAQ-OAHLLOKOSA-N 317.392 4.525 0 40 DJAB CC(C)(C)c1ccccc1NC(=S)Nc1ccccc1F 6708139 HCRCNFVEIIAONX-UHFFFAOYSA-N 302.418 4.932 0 40 DJAB Cc1ccc(CN(C)[C@H](C)c2nnc(-c3ccc(C)cc3)o2)cc1 8323833 JZPSUMZEXKBGNE-MRXNPFEDSA-N 321.424 4.546 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cc(F)cc(F)c1 10666371 SCWRWEVGZGXERT-UHFFFAOYSA-N 324.330 4.588 0 40 DJAB COc1cccc2cc(C(=O)N[C@@H](C)c3ccc(C)cc3C)oc12 20459275 MVYARGMFUYQYGP-AWEZNQCLSA-N 323.392 4.549 0 40 DJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2c(C)cccc2C)c1 22511791 TUJUKMNCQBQXPW-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)[C@@H](C)Sc2ccccc2)c1 24958370 YTBYSPOMJSLNAK-JKSUJKDBSA-N 313.466 4.661 0 40 DJAB O[C@H](c1cnc2ccccc2c1)c1ccc(Cl)cc1Cl 68855844 GGBRXABXWUUODH-MRXNPFEDSA-N 304.176 4.623 0 40 DJAB COc1ccc(Cl)cc1CNc1ccc(F)c(Cl)c1 70138217 PCMHMZNJNXGXDB-UHFFFAOYSA-N 300.160 4.753 0 40 DJAB CCC(=O)N(c1cccc(N2CCCC2)c1)C1CCC(C)CC1 72290491 BUESPDBDYQBFTG-UHFFFAOYSA-N 314.473 4.609 0 40 DJAB Cc1ccc(Cl)cc1C(=O)c1cccc(Br)c1 95916592 CENPFLRHWZABJQ-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CC[C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118930615 LLYZBWQKINZAKR-NDUYDNQLSA-N 320.517 4.531 0 40 DJAB Cc1ccccc1C(=O)N1CCCC[C@H](c2ccc(F)cc2)C1 211078471 QIZCURXHSBNRKH-KRWDZBQOSA-N 311.400 4.544 0 40 DJAB CCCCc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1 224064572 NYSRHFHYZNPIBG-UHFFFAOYSA-N 320.392 4.937 0 40 DJAB Cc1ccccc1CNC(=O)Cc1ccc(-c2ccccc2)cc1 224970713 VXWCHWPNBPPCEI-UHFFFAOYSA-N 315.416 4.521 0 40 DJAB O=C(NCCc1ccccc1)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@H]21 257373040 FSDMXVOISCPCOM-DWSPVYKRSA-N 323.480 4.674 0 40 DJAB CC1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 87211 BVICPUDXIYCVHR-UHFFFAOYSA-N 303.409 4.533 0 40 DJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(Cl)cc2Cl)c1 132013 NVYONEJWQIFYHE-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB Fc1ccc(CO[C@H](Cc2ccccc2)C(F)(F)F)c(F)c1 165414 JULMQQKVVFUMGD-OAHLLOKOSA-N 316.269 4.655 0 40 DJAB CC[C@H](C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 363757 ZJYVGQLBRUQQOJ-LBPRGKRZSA-N 315.800 4.556 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1 364592 ZKXUILHFCKEYRF-NSHDSACASA-N 324.207 4.708 0 40 DJAB Cc1cc2n(n1)[C@@H](c1ccc(Cl)cc1)Nc1c(C)cccc1-2 382408 LENDAUWJECWOBW-SFHVURJKSA-N 309.800 4.793 0 40 DJAB CCc1nc2ccccc2c(C(=O)Nc2cccc(C)c2C)c1C 411446 XAWSRCLFGKUKGQ-UHFFFAOYSA-N 318.420 4.975 0 40 DJAB Cc1nc(Sc2ccc(Cl)cc2Cl)nc2c1CCC2 1394124 JVMKPHPOYVTAGG-UHFFFAOYSA-N 311.237 4.732 0 40 DJAB Cc1ccc(C(=O)CCc2cccc(Br)c2)cc1C 2516717 SZYYQGYBOJCZOC-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB Cc1ccc2nc(-c3nnc(-c4c(F)cccc4F)o3)ccc2c1 2786484 MYPHXWIGBHFMMU-UHFFFAOYSA-N 323.302 4.538 0 40 DJAB CC(C)CNCc1cccc(OCc2ccccc2Cl)c1 6883643 FQLVMNYOGKQRBQ-UHFFFAOYSA-N 303.833 4.665 0 40 DJAB C[C@H]1CCC[C@]2(CCc3cc4c5c(c(=O)oc4cc3O2)CCC5)C1 9341403 ODZKOGJLVWIJHF-ZSEKCTLFSA-N 324.420 4.556 0 40 DJAB CCc1ccc(CCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 10338982 PIEAKBNWZLBIGA-UHFFFAOYSA-N 321.342 4.839 0 40 DJAB Cc1cccc2c1N(C(=O)c1ccc(C(F)(F)F)cc1)CCC2 10971230 NJTSXSQDIZGUMB-UHFFFAOYSA-N 319.326 4.607 0 40 DJAB COc1c2ccoc2cc2oc(/C=C/c3ccccc3)cc(=O)c12 13776567 HTBFQFPYNPJVLO-BQYQJAHWSA-N 318.328 4.718 0 40 DJAB in-vitro CC[C@@]1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccco3)=NN21 13811179 AYAMGMSPAYITIF-RHSMWYFYSA-N 316.788 4.603 0 40 DJAB CCCOc1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1 14669425 QESXDZZFHZSFNK-UHFFFAOYSA-N 317.816 4.998 0 40 DJAB CCCOc1ccc(NC(=O)c2cccc(C)c2)c2cccnc12 15840891 BLFSIMSPNAIIRP-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB Cc1ccc(C(=O)Nc2ccccc2SC2CCCC2)cn1 25267170 HEYVZHKVTJORAE-UHFFFAOYSA-N 312.438 4.677 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)CSc1ccc(Cl)cc1 59372596 HYNSWQANIQBHDB-UHFFFAOYSA-N 313.894 4.763 0 40 DJAB Fc1ccccc1[C@@H](Nc1ccccn1)c1c[nH]c2ccccc12 95563389 GLMIIVXMUSOTAQ-HXUWFJFHSA-N 317.367 4.904 0 40 DJAB O=C(c1ccc(F)c(Cl)c1)c1ccccc1OC(F)(F)F 95917416 IHIFUYDOFOACGB-UHFFFAOYSA-N 318.653 4.609 0 40 DJAB c1ccc2c(c1)-c1ccccc1C21c2cccnc2-c2ncccc21 137181757 DRXUKNGBCQEAOM-UHFFFAOYSA-N 318.379 4.820 0 40 DJAB Clc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3 42268 VJUNFRROHPESFS-UHFFFAOYSA-N 300.814 4.891 0 40 DJAB O=C(Oc1ccccc1Cl)c1ccc(Cl)cc1Cl 70815 ABEYHSWMJLZDSO-UHFFFAOYSA-N 301.556 4.866 0 40 DJAB Cc1ccc(NC(=O)c2cccc(Br)c2)cc1Cl 306808 JSCAKRMCLUVJPA-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB Cc1ccc(Oc2ccc(C(=O)NCc3cccs3)cc2)cc1 4105577 JONBBPQGPSYTAT-UHFFFAOYSA-N 323.417 4.779 0 40 DJAB Cc1ccnc(NC(=O)CC(c2ccccc2)c2ccccc2)c1 4309561 AOAJKDRUMUBFAQ-UHFFFAOYSA-N 316.404 4.551 0 40 DJAB Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2)cc1 4719599 CPNYAYCFMQFKQS-FQEVSTJZSA-N 314.388 4.766 0 40 DJAB c1ccc(SCCCN2CCCC[C@H]2c2cccnc2)cc1 6719358 OKQKJELGHSNSRH-IBGZPJMESA-N 312.482 4.791 0 40 DJAB biogenic O=C(Nc1nc(-c2cccc3ccccc23)cs1)C1CCC1 7006842 YWJXXZPZMMIIQM-UHFFFAOYSA-N 308.406 4.702 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1F 13794295 IKYNPAADTPODID-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(F)cc1 18176692 MGBGNOFWLVYKEC-UHFFFAOYSA-N 312.797 4.595 0 40 DJAB Cc1ccc(SCc2nc3ccccc3cc2C(=O)O)cc1 19909777 TYMHTWBVTSQCDG-UHFFFAOYSA-N 309.390 4.534 0 40 DJAB CC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1 24068574 KFWAAQYBHZTCHH-UHFFFAOYSA-N 323.323 4.541 0 40 DJAB CC1=[N+](CCCCCC(=O)O)c2ccc3ccccc3c2C1(C)C 34569097 PPPYIABAZASBHI-UHFFFAOYSA-O 324.444 4.881 0 40 DJAB O=C(Nc1cc(Cl)ccc1F)N1CC[C@H]2CCCC[C@@H]2C1 40103862 CSVBZOFXYSFTTA-VXGBXAGGSA-N 310.800 4.523 0 40 DJAB Cc1ccc(-c2nc(CSc3nc(C)cs3)co2)cc1 43694644 DAYJQICSWZJDED-UHFFFAOYSA-N 302.424 4.707 0 40 DJAB COc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)c(C)c1 51355909 PKISQFLRJOKRHB-UHFFFAOYSA-N 324.302 4.666 0 40 DJAB CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2 53213846 PDSVCVIYQCAHPK-UHFFFAOYSA-N 315.844 4.990 0 40 DJAB Cc1ccc2nc(Nc3nc4ccc(F)cc4s3)oc2c1C 57352979 QJFYXUPUNMUMOL-UHFFFAOYSA-N 313.357 4.937 0 40 DJAB Cc1cccc2cc(CN[C@H](C)Cc3ccco3)c(Cl)nc12 58098843 LINXJGRLFANCEH-CYBMUJFWSA-N 314.816 4.510 0 40 DJAB CCCN1CCCC[C@H]1c1cccnc1N(C)c1ccccc1 72214277 LIMMKBSSWKRSIE-IBGZPJMESA-N 309.457 4.787 0 40 DJAB ClC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl 104040351 QQAHAGNPDBPSJP-UHFFFAOYSA-N 319.657 4.901 0 40 DJAB Cc1ccccc1C(=O)N1CCCC[C@@H](c2ccc(F)cc2)C1 211078528 QIZCURXHSBNRKH-QGZVFWFLSA-N 311.400 4.544 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1ccccc1Cl 222944232 IJPHLZIJRJCHPT-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB COc1cc(C)c([C@H](C)NC(=O)C2CCCCC2)cc1C(C)C 223333542 RPLPSNJPHYREDY-HNNXBMFYSA-N 317.473 4.885 0 40 DJAB CC[C@@H](C)Oc1ccc2c(c1)c(CNC)c(C)n2CC(C)C 223761043 YSRKYHJLPNMINV-CQSZACIVSA-N 302.462 4.502 0 40 DJAB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1 225737572 PTPXTMWQYDDDBZ-KXBFYZLASA-N 321.461 4.788 0 40 DJAB Cc1ccccc1[C@@H](NC(=S)Nc1cccc(F)c1)C(C)C 225760731 COVUBXYAPHHTLZ-KRWDZBQOSA-N 316.445 4.818 0 40 DJAB Cc1ccccc1NC(=O)[C@H](C)Sc1ccc(Cl)cc1 48020 CDBGYQYJVSVNNK-LBPRGKRZSA-N 305.830 4.768 0 40 DJAB COc1ccc(-c2cc(=O)oc3c(C)c4occ(C)c4cc23)cc1 95310 XAMPSLQPWGFHRV-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 371392 ULLGQLFGBCBMKD-UHFFFAOYSA-N 323.458 4.567 0 40 DJAB O=Cc1cn(CCOc2cccc3ccccc23)c2ccccc12 555507 WXWKSQHKDPAXIK-UHFFFAOYSA-N 315.372 4.686 0 40 DJAB CC1=CC(C)(C)N(CC(=O)c2ccccc2)c2ccc(C)cc21 973265 YDVSALCTTSMOJH-UHFFFAOYSA-N 305.421 4.880 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)N1CCCc2ccccc21 1393930 XOIVAVFXMBDDQK-UHFFFAOYSA-N 306.192 4.586 0 40 DJAB c1ccc(CNCC[C@H](Cc2ccccc2)c2ccco2)cc1 1812311 IZFAYTPVDGJXAT-HXUWFJFHSA-N 305.421 4.786 0 40 DJAB Cc1nc(NC2CCCCC2)c2c3c(sc2n1)C[C@@H](C)CC3 4184749 DZHVRIBMEXMVOV-NSHDSACASA-N 315.486 4.869 0 40 DJAB Clc1cccc(CSc2ccc(-c3ccco3)nn2)c1 4357966 HBAAFXOFVZQBAJ-UHFFFAOYSA-N 302.786 4.682 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(F)cc1Cl 6879564 RUDIRLRCNOVYNQ-UHFFFAOYSA-N 316.763 4.532 0 40 DJAB C1=C(c2ccccc2)CCN(Cc2ncc(-c3ccccc3)o2)C1 7650959 HUJPQUJMAWMBPE-UHFFFAOYSA-N 316.404 4.631 0 40 DJAB CSc1ccccc1NC(=O)[C@@H](C)SCc1ccccc1 8261991 DSOMPHDYSLMVHL-CYBMUJFWSA-N 317.479 4.669 0 40 DJAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1c(F)cccc1F 15011212 IDZDIENJISSSID-UHFFFAOYSA-N 323.342 4.813 0 40 DJAB C[C@@H]1CCC[C@@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H]1C 16608806 STKKLZZFDMZOKM-GPCCPHFNSA-N 315.244 4.940 0 40 DJAB CCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C 22250667 NTFUITVSTNCFQP-UHFFFAOYSA-N 323.314 4.665 0 40 DJAB Cc1ccc(S[C@@H](C)C(=O)NC2CCCCCCC2)cc1 31866819 CKSQBQDIWGXSBN-HNNXBMFYSA-N 305.487 4.705 0 40 DJAB CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1 32266460 HGRXPRZPNXRZKG-UHFFFAOYSA-N 302.373 4.542 0 40 DJAB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cccc(OC(F)F)c2C)C1(C)C 58341492 MONOWMWXQYMZEV-DOMZBBRYSA-N 323.383 4.773 0 40 DJAB C[C@H](NCc1ccc(Oc2ccccc2)cc1)c1ccncc1 95955767 BKPOYFSFCZRCDF-INIZCTEOSA-N 304.393 4.725 0 40 DJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C 216237455 VOAMZTHRPSUGTG-LJQANCHMSA-N 319.404 4.944 0 40 DJAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCC(C)C)cc1 225621988 GIZZINDYXYOUTD-IBGZPJMESA-N 321.461 4.645 0 40 DJAB CCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCCC)cc1 225733300 IWWDSLSPIGHOLQ-LJQANCHMSA-N 321.461 4.645 0 40 DJAB CC(F)(F)c1ccccc1NC(=O)NC[C@@H]1CCCC12CC2 626578614 YASOLQZTJVCOFW-LBPRGKRZSA-N 308.372 4.500 0 40 DJAB CCOc1cc(/C=C/c2nc3ccccc3s2)ccc1OC 5851293 SMXFGZTXTKSCGS-PKNBQFBNSA-N 311.406 4.874 0 40 DJAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1ccccc1 8128621 GMRUSSISEMEFEF-FNDVETGQSA-N 322.433 4.529 0 40 DJAB CC(C)(C)c1ccccc1OCC(=O)NC1CCCCCCC1 8480282 FPQDUGCLZSUOAY-UHFFFAOYSA-N 317.473 4.592 0 40 DJAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CC1(Cl)Cl 12779838 VHMCJNVQXUGZEY-LBPRGKRZSA-N 322.191 4.611 0 40 DJAB Cc1cccc(CSCC(=O)Nc2ccc(Cl)cc2C)c1 14492344 FLWXMHXXWWAQCU-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB Cc1cccc(NC(=O)CSc2cccc3ccccc23)c1 32692456 IANUYQPKWZCGKX-UHFFFAOYSA-N 307.418 4.879 0 40 DJAB Cc1ccccc1[C@]1(O)C[C@@H](c2ccccc2)Oc2ccccc21 38337963 AKWDRVIKOPGSCC-FCHUYYIVSA-N 316.400 4.755 0 40 DJAB CC(C)C[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1 45391805 YEBCFOPVPBTBPF-ZDUSSCGKSA-N 308.834 4.565 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1ccc(F)cc1Cl 71761200 MLXLDYQDHCBIFK-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB ClC1=C(Cl)[C@@]2(Cl)CC[C@@]1(Cl)C2(Cl)Cl 104132679 QQCRUPWXPBONTC-WDSKDSINSA-N 300.827 4.612 0 40 DJAB Cc1cccc(CCCNC(=S)Nc2cc(C)cc(C)c2)c1 225390624 NWPXQYKERLNPTF-UHFFFAOYSA-N 312.482 4.531 0 40 DJAB COc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc12 337365 PZFNSTDTONSREJ-UHFFFAOYSA-N 305.164 4.612 0 40 DJAB COc1ccccc1NC(=O)c1ccccc1-c1ccccc1 497047 ZBWVATWOHZRHAA-UHFFFAOYSA-N 303.361 4.615 0 40 DJAB CCCCc1ccc(NC(=O)CSc2ccc(F)cc2)cc1 2582774 SUXXHFLRNNEVFA-UHFFFAOYSA-N 317.429 4.899 0 40 DJAB FC(F)Sc1ccc(NC(=S)N2CCCCCC2)cc1 3256043 IEGWVNNVLREEDW-UHFFFAOYSA-N 316.442 4.574 0 40 DJAB CSCc1c(C(=O)NC2CCC(C)CC2)oc2ccccc12 3328357 QLDTZNOEEXPTIR-UHFFFAOYSA-N 317.454 4.604 0 40 DJAB Cc1ccc(NC(=O)CNc2ccc(Cl)c(Cl)c2)c(C)c1 3376792 YMAFYJRLBGYKEY-UHFFFAOYSA-N 323.223 4.661 0 40 DJAB CCOc1ccccc1C(=O)Nc1c(C)cc(C)cc1Cl 5714065 FXUOEJMZHIDRNI-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB Cc1csc(NC(=O)c2sc3ccccc3c2Cl)n1 6218884 PKPLFGHNCODGSR-UHFFFAOYSA-N 308.815 4.572 0 40 DJAB C[C@H](Nc1ccc(-c2ccccc2)cc1)C(=O)NC1CCCCC1 6285380 ZCRSZKYPFWDPOB-INIZCTEOSA-N 322.452 4.603 0 40 DJAB Cc1ccccc1NC(=O)CSCc1ccccc1Cl 7094256 VBRUUMUFILWFGR-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB Cc1ccccc1NC(=O)c1sc(-c2ccsc2)nc1C 7382126 AIZSYVDPEWUOSQ-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB O=C(Nc1cccc(Cl)c1)Nc1ncc(Cl)cc1Cl 8429380 ZYQNWRZGESLMRV-UHFFFAOYSA-N 316.575 4.686 0 40 DJAB Cc1ccc2cccc(OCc3cccc4cccnc34)c2n1 10900824 VHSHZYXGVFAQRB-UHFFFAOYSA-N 300.361 4.670 0 40 DJAB FC(F)(Sc1nc2ccccc2[nH]1)c1nc2ccccc2o1 13218924 SKMRXKHMAHKSLN-UHFFFAOYSA-N 317.320 4.546 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)c1cc(Cl)ccc1O 20552956 UQAOHASDZDJBMV-UHFFFAOYSA-N 316.571 4.605 0 40 DJAB FC(F)Oc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)cc1 26424333 XGMCXPXVVATIBF-UHFFFAOYSA-N 318.348 4.803 0 40 DJAB CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl 44699442 YPBCAMNSNFVYQL-UHFFFAOYSA-N 324.207 4.843 0 40 DJAB in-vitro O=C(Nc1ccc2[nH]c3ccccc3c2c1)c1ccc(F)cc1 44781680 ITUKSJKRBXAUEO-UHFFFAOYSA-N 304.324 4.713 0 40 DJAB Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)c(Cl)c2)n1 71977909 YRTHLPWIFJVMBR-UHFFFAOYSA-N 316.191 4.700 0 40 DJAB COc1ccc(Cl)cc1NC(=O)c1cccc2ccccc12 820302 FFWYZJNGJGGHPA-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB O=C(Nc1ccccc1CCc1ccccc1)c1ccccc1 3844626 XYGODTMOJTXQSJ-UHFFFAOYSA-N 301.389 4.724 0 40 DJAB biogenic O[C@@H]1/C(=C/c2ccc(Cl)c(Cl)c2)COc2ccccc21 4060880 DUQAGDYANRZHJS-AYAUWGRQSA-N 307.176 4.503 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1[C@H]2CCC=CCC[C@@H]12 4491427 YXLCXAKWEZNCML-ODOQXGPZSA-N 310.224 4.924 0 40 DJAB Cc1ccc2c(c1)S[C@@H](CC(=O)c1ccc(F)cc1)S2 4568159 RNDWIZAYDSBPBU-INIZCTEOSA-N 304.411 4.931 0 40 DJAB CCCCN(CCCC)C(=O)[C@@H](C)Oc1cccc(Cl)c1 6042597 ISCISYOQBNFORV-CQSZACIVSA-N 311.853 4.536 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1ccc(N2CCCC2)cc1 7383189 DRMWSCKKYMOWPT-UHFFFAOYSA-N 314.816 4.501 0 40 DJAB O=C(c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccccn1 11914399 IBLQGJPNOONKBN-UHFFFAOYSA-N 322.795 4.582 0 40 DJAB Cc1ccc(CNC(=O)c2oc3ccc(Cl)cc3c2C)cc1 16645061 XOTPDPMWZUZZIC-UHFFFAOYSA-N 313.784 4.633 0 40 DJAB CCCOc1ccc(C(=O)Nc2cccc3nc(C)ccc23)cc1 21595675 DGHDQSWTQRPDKP-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1F 30855469 WNXURAIQLVIHHE-HNNXBMFYSA-N 323.820 4.989 0 40 DJAB CCCCc1ccc(NC(=O)c2cc(N)ccc2Cl)cc1 37287150 SDYDMWNSOQPBBH-UHFFFAOYSA-N 302.805 4.517 0 40 DJAB CCCCOc1ccc(C(=O)c2cnc3ccccc3c2)cc1 45028957 OGGLIRWTBJLZSX-UHFFFAOYSA-N 305.377 4.645 0 40 DJAB Cc1ccc([C@@H](C)N(C)Cc2cc(-c3ccccc3)no2)cc1 59038229 DNEFECVZRNFVGA-MRXNPFEDSA-N 306.409 4.843 0 40 DJAB CCc1nnc(CS[C@@H](c2ccccc2)c2ccccc2C)o1 95965630 SMVLWPKBNOQXMM-IBGZPJMESA-N 324.449 4.963 0 40 DJAB Cc1nc(C(C)C)sc1[C@@H](C)N[C@@H](C)c1c(C)noc1C 96477611 XGKQASYLZGUTHH-GXSJLCMTSA-N 307.463 4.592 0 40 DJAB C[C@H](c1ccc(Cl)cc1)N(C(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C1CC1 107330895 JNEMNOUYOLRIMC-VAGZCVSGSA-N 317.860 4.828 0 40 DJAB CC[C@H](NC(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223012056 QZVMHOYBPQVQRQ-FQEVSTJZSA-N 307.437 4.755 0 40 DJAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(O[C@H](C)CC)c(C)c1 225731826 HYVJCHDLTHMOML-BEFAXECRSA-N 321.461 4.706 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2cc(C)ccc2[C@H](C)CC1(C)C 260613209 DPBMGAGSUAANJM-ZBFHGGJFSA-N 303.446 4.731 0 40 DJAB CC(C)c1nc2sc3c(Cl)ncnc3c2c2c1CCC2 521618 JSMRTLRZWPNDMH-UHFFFAOYSA-N 303.818 4.505 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1OC(F)F 557722 AKEOATOKHPNGBL-JXMROGBWSA-N 323.726 4.593 0 40 DJAB Cc1c(C(=O)N(C)Cc2ccccc2)oc2c(Cl)cccc12 7990541 YAWARXOIUMKZAV-UHFFFAOYSA-N 313.784 4.667 0 40 DJAB O=C1CCCN1c1ccc(-c2csc(-c3ccccc3)n2)cc1 9501176 MWNNFWKKMOCTFZ-UHFFFAOYSA-N 320.417 4.604 0 40 DJAB CC(C)Cc1ccc([C@@H](C)C(=O)Nc2nc3ccccc3[nH]2)cc1 11639533 NHYXQAHPCFNOCS-CQSZACIVSA-N 321.424 4.504 0 40 DJAB Cc1cc(C)c(NC(=O)[C@H]2Cc3ccc(C)cc3S2)c(C)c1 12619576 KIFFYPCMBJTKSI-QGZVFWFLSA-N 311.450 4.576 0 40 DJAB C[C@H](CCc1ccccc1)NC(=S)Nc1cccc(Cl)c1 13820261 CEVSAQBRKYAYDZ-CYBMUJFWSA-N 318.873 4.648 0 40 DJAB Cc1ccc(NC(=S)NCc2cccc(C(F)(F)F)c2)cc1 16283043 LVCOPIHSLOVNKM-UHFFFAOYSA-N 324.371 4.500 0 40 DJAB O=C(Nc1cccc(OC2CCCC2)c1)c1cc2ccccc2[nH]1 29360775 LPHRIFWHDDXJFU-UHFFFAOYSA-N 320.392 4.742 0 40 DJAB C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N(Cc2ccccc2)C2CC2)o1 31087250 VULXMQLMKLSIHU-MTVPDVBBSA-N 321.420 4.607 0 40 DJAB C[C@@H]1CCC[C@@H](c2ccccc2)N1C(=O)Cc1ccccc1F 75109292 NJKLTPXVMFEMBV-BEFAXECRSA-N 311.400 4.511 0 40 DJAB CC(C)N(C(=O)c1ccccc1C(F)(F)F)c1ccccc1 96998642 QKXFADUIVHABBH-UHFFFAOYSA-N 307.315 4.761 0 40 DJAB Fc1c(Cl)cccc1OCc1cccc(Br)c1 167223274 SKQHQZJSKGYGGC-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CCCOc1ccc2c(c1)c(C=O)c(C)n2CCc1ccccc1 217771022 RCHOWLJIUNQBCZ-UHFFFAOYSA-N 321.420 4.794 0 40 DJAB CCCOC(=O)c1ccc(Nc2ccc(Cl)cc2C)c(N)c1 225425794 OMBDKJOPFCOOQD-UHFFFAOYSA-N 318.804 4.541 0 40 DJAB Clc1cnccc1-c1csc(COCc2ccccc2)n1 225456391 XSSMEEKQURBUBL-UHFFFAOYSA-N 316.813 4.575 0 40 DJAB CCC[C@@H]1[C@H](O)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 253488099 WYTPYNYFQAORGV-MHTWAQMVSA-N 309.453 4.582 0 40 DJAB CC(=O)N1c2ccc(C)cc2[C@@H](Nc2ccc(C)cc2)C[C@H]1C 315041 RBNWAJIGDRDIOI-BEFAXECRSA-N 308.425 4.602 0 40 DJAB O=C(CCCc1ccccn1)c1ccc(-c2ccccc2)cc1 1675620 CHMDIGLJGHFHBO-UHFFFAOYSA-N 301.389 4.954 0 40 DJAB CCN(CC)CCSC(=O)[C@H](c1ccccc1)C1CCCC1 1712571 ZJAKZUMZIJJRCD-GOSISDBHSA-N 319.514 4.562 0 40 DJAB C1=CC2(C=C1)OC21CCC2(C=C[C@]3(C2)O[C@H]3C2CCCCC2)CC1 1765715 LBCZHMAMCHADHC-SFHMGJLPSA-N 324.464 4.858 0 40 DJAB Cc1ccc(C)c(C(=O)CCc2ccc(Br)cc2)c1 2516767 HVJCPTBAPNFBIP-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1F 6649665 XYANBEIZTOTYFV-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1 7571851 JHCZCVQTMINCLG-UHFFFAOYSA-N 304.846 4.559 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2cccc(Cl)c2C)c1 13840272 OAMSSWLGRSPJRS-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB C[C@H](N[C@@H](CCCO)c1ccccc1)c1cc2ccccc2o1 95968366 KZJVIKMLZDLTAL-YJBOKZPZSA-N 309.409 4.597 0 40 DJAB BrC1(Br)[C@H]2CC/C=C/CCCC[C@H]21 104138646 FMLIDPAVUZBTIQ-ZNRHVGLYSA-N 308.057 4.629 0 40 DJAB CCc1ccc2oc(Cc3nc4cc(CC)ccc4o3)nc2c1 148742591 HXTRUWQBNSAWGC-UHFFFAOYSA-N 306.365 4.685 0 40 DJAB O=C(NCc1cccc2ccccc12)c1ccc2c(c1)CCCC2 222898974 FUBDLBBWEZALOY-UHFFFAOYSA-N 315.416 4.649 0 40 DJAB Cc1ccc(O[C@H](Cc2cccc3ccccc23)C(=O)O)cc1C 225049224 JCHQPFLTYOCAPW-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB Cc1ccccc1CNC(=O)CCc1ccc(Cl)c(Cl)c1 225323692 KKPRPHJQBNXISO-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB COc1cccc2cc(C(=O)Nc3ccc4ccccc4c3)oc12 408567906 GSHFOXKLRWEQQS-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1cccc(Cl)c1Cl 364948 YATPEIYNTQOAJJ-NSHDSACASA-N 324.207 4.708 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)Oc1cccc(Cl)c1 579677 AGOLAJCDKZZUEO-NSHDSACASA-N 324.207 4.708 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(F)c1 1097957 JWDCCKHRKRXACD-UHFFFAOYSA-N 319.379 4.986 0 40 DJAB Clc1nc(NC2C3CC4CC(C3)CC2C4)c2ccccc2n1 2381188 IPOJYPSFVSDVPZ-UHFFFAOYSA-N 313.832 4.520 0 40 DJAB Cc1ccc(-c2csc3ncnc(Oc4cccnc4)c23)cc1 7039877 YZDSEZZIWXMPQS-UHFFFAOYSA-N 319.389 4.854 0 40 DJAB CCOc1cccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c1 8325189 QGKXKCGTEYLTRR-DLIHROTGSA-N 313.485 4.924 0 40 DJAB Cc1ccc(NC(=O)N(C2=NCCC2)c2ccc(C)c(C)c2)cc1 10166034 KCSITABKTXYAFC-UHFFFAOYSA-N 321.424 4.843 0 40 DJAB COC(=O)c1cc(-c2cc(C(F)(F)F)ccc2Cl)oc1C 11692929 CIMADBQDCLOIGP-UHFFFAOYSA-N 318.678 4.714 0 40 DJAB COc1ccc(C)cc1Nc1cc(-c2ccccc2)nc(C)n1 11907774 IRTUEWZTTNXNAB-UHFFFAOYSA-N 305.381 4.513 0 40 DJAB in-vitro CN(Cc1cccc2cccnc12)[C@H]1CCCc2ccccc21 22515762 ICMLILRWQPMURU-FQEVSTJZSA-N 302.421 4.744 0 40 DJAB CCc1cccc(CC)c1NC(=O)N(CC)Cc1ccccc1 40098989 KOXWDJOYJFQKEU-UHFFFAOYSA-N 310.441 4.865 0 40 DJAB CCC1(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)CCC1 72311378 CWGPKMICIALRHZ-UHFFFAOYSA-N 311.212 4.537 0 40 DJAB CC[C@@H](N[C@@H](C)c1cncc(F)c1)c1ccccc1OC(F)F 96476587 LTXIAUBDALNXNY-XHDPSFHLSA-N 324.346 4.624 0 40 DJAB O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 106860981 PUZQVTUSBFYCLN-ZAUBIYILSA-N 315.432 4.609 0 40 DJAB CCCS[C@H]1C(C)=C(C)C(=O)N1[C@@H](C)CCc1ccccc1 199411184 CIWBBCKXCJAWMA-LIRRHRJNSA-N 317.498 4.656 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)c1 224558226 YQVIYCKXKHYUPF-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB CCCCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O 409201409 MMWJVQHPZHBCGQ-RAXLEYEMSA-N 309.818 4.567 0 40 DJAB Clc1ccccc1-c1ncnc2ccc(Br)cc12 274426 GMZFEGOFIFOLAE-UHFFFAOYSA-N 319.589 4.713 0 40 DJAB Nc1cccnc1Sc1cc(Cl)c(Cl)cc1Cl 480506 YAOQBIXSQAUGGK-UHFFFAOYSA-N 305.617 4.775 0 40 DJAB CC(C)n1c(NCc2c[nH]c3ccccc23)nc2ccccc21 521667 QCYQUGKYGHZJKA-UHFFFAOYSA-N 304.397 4.711 0 40 DJAB Cc1ccc(-n2c(C)c3c(C)nn4cc(C)cc4c3c2C)cc1 540257 WMIQZRAJUIOLFW-UHFFFAOYSA-N 303.409 4.820 0 40 DJAB CC[C@@H](Oc1ccccc1)c1nc(-c2ccc(Cl)cc2)no1 579806 LYNCHHQMPNJAOU-OAHLLOKOSA-N 314.772 4.920 0 40 DJAB CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)c1ccccc1 1516951 AFHVHPLKUVOZQH-CYBMUJFWSA-N 307.315 4.838 0 40 DJAB Cc1ccc(C(=O)N(CC(C)C)c2nc3ccccc3s2)o1 2648745 ULKFPKRFXWOKHS-UHFFFAOYSA-N 314.410 4.501 0 40 DJAB Cc1cc(C)c(NC(=O)c2cc(C)nc3ccccc23)c(C)c1 2653914 IPICRVRRNHUUPA-UHFFFAOYSA-N 304.393 4.721 0 40 DJAB O=C(NCC1CCCCC1)C(c1ccccc1)c1ccccc1 3549785 QQPSINAPFZEHHF-UHFFFAOYSA-N 307.437 4.515 0 40 DJAB Cc1ccc(SCCC(=O)Nc2cccc(Cl)c2)cc1 5191388 PAFKLFWFJXBWMD-UHFFFAOYSA-N 305.830 4.769 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(F)cc2F)cc1 10357922 MBFCMUWISWDWDK-UHFFFAOYSA-N 317.379 4.834 0 40 DJAB O=C(Nc1ccc(-c2nccs2)cc1)c1ccccc1Cl 14077619 BJEYHZCENVTOEU-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NC1CCCCCCC1 20451277 BBZSVCXJMHVJHO-SFHVURJKSA-N 317.473 4.690 0 40 DJAB CC[C@H](Oc1cccc2ccccc12)C(=O)N(C)c1ccccc1 30870831 XLHZMXAZTVZWNQ-IBGZPJMESA-N 319.404 4.660 0 40 DJAB Cc1cc(Br)c2oc(-c3ccccc3C)nc2c1 40542289 POPMNMCYQLAVQX-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB COc1ccc(NC(=O)Nc2ccc(Cl)cc2C)c(C)c1 51355927 FNBDJISFCUVTGD-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB Cc1ccc(NC(=S)N[C@H](C)c2cc(C)c(C)cc2C)cc1 223504573 RYTGODFBUNHEHN-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB Cc1nc(-c2ccc(C(=O)Nc3c(C)cccc3C)cc2)cs1 352706465 WXFGRLYKXAFROG-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB CCc1cc(=O)oc2cc3occ(-c4cccc(OC)c4)c3cc12 488994 PFOKXIBFANZFOE-UHFFFAOYSA-N 320.344 4.777 0 40 DJAB biogenic CC(C)=C[C@@H]1[C@H](C(=O)OCc2nc3ccccc3s2)C1(C)C 3152732 ZLNQLLFQSLSDQP-MLGOLLRUSA-N 315.438 4.578 0 40 DJAB CC[C@@H](C)c1ccccc1NS(=O)(=O)c1cc(C)ccc1C 5601886 POGUEYSZUYWXAD-CQSZACIVSA-N 317.454 4.618 0 40 DJAB Cc1cc(C)c(Oc2ncnc3sc4c(c23)CCC4)c(C)c1 5938024 QUWYFFWWUVEQSE-UHFFFAOYSA-N 310.422 4.898 0 40 DJAB O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccc(Cl)cc1 7608743 VCRYKVMCIDPMBC-UHFFFAOYSA-N 317.860 4.563 0 40 DJAB Cc1cc2c(cc1C)C(N[C@H](C)c1ccccc1)=NC(C)(C)C2 9341781 UFKANZGUUNBABG-MRXNPFEDSA-N 306.453 4.736 0 40 DJAB Cc1ccc(CN(C)Cc2nc3ccccc3c(C)c2Cl)o1 9594069 NLNYPYNMHSUVMX-UHFFFAOYSA-N 314.816 4.730 0 40 DJAB CN(Cc1ccc(Cl)cc1)C(=O)/C=C/c1ccccc1Cl 20047421 IEBZZUZLORBHNT-DHZHZOJOSA-N 320.219 4.665 0 40 DJAB Cc1ccc(NC(=O)c2cccnc2Nc2ccc(F)cc2)cc1 22053766 HLAPHEOJWDDLJS-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB Cc1ccc(C)c(NC(=S)Nc2cccc(Cl)c2F)c1 48416030 ROSXWRZWFAFUQH-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCCC(C)(C)NC(=O)c1sc(-c2ccc(F)cc2)nc1C 65042114 PXUVFKOPVDJPLI-UHFFFAOYSA-N 320.433 4.566 0 40 DJAB Cc1ccc(Nc2nc(-c3ccccc3Cl)cs2)nc1 67321836 YQFZXVPBIHKQLX-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)c(C)c2)c(Cl)c1 71326157 ZRRGJWUYFZACFM-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cc(F)cc(F)c2)c1 199710703 COOMRJSJOPVVIF-UHFFFAOYSA-N 320.339 4.741 0 40 DJAB O=C(Nc1ccccc1)c1csc(-c2ccc(Cl)cc2)n1 1401150 ZMKNXAYAJQWRIT-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB O=C(Nc1ccccc1)[C@H](Cc1ccccc1)c1ccccc1 2035589 UPZATUNWZGUZHA-HXUWFJFHSA-N 301.389 4.652 0 40 DJAB COc1ccc(CCC(=O)c2ccc(C(F)(F)F)cc2)cc1 2516574 OUOPXCDUOSRKHJ-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB C[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1ccc(F)cc1 3336448 GXEJOSICIKOOMV-SECBINFHSA-N 312.171 4.624 0 40 DJAB CC[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 4023868 VWPNQCLIQCRCCG-HHUCQEJWSA-N 310.522 4.921 0 40 DJAB biogenic Cc1ccccc1[C@H]1N[C@@H](c2ccccc2C)[C@@H](C)C(=O)[C@H]1C 4289842 GZFSBHPTKSDFKX-NFQUHZNNSA-N 307.437 4.530 0 40 DJAB C[C@H]1C(=O)CC(C)(C)C=C[C@H]1[C@@H]1C=CC(C)(C)CC(=O)[C@@H]1C 5029069 WFWJTQAQLKGABJ-KLHDSHLOSA-N 302.458 4.601 0 40 DJAB CCc1cccc(C)c1NC(=O)COc1ccccc1C(C)C 5471684 DYMXPHWDJOWLPZ-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB COc1ccccc1NC(=O)c1ccc(-c2ccc(C)c(C)c2)o1 6503781 WMEMNSSCIXIPKR-UHFFFAOYSA-N 321.376 4.824 0 40 DJAB C[C@H](O)c1ccc(-c2ccc(CN[C@@H](C)c3ccccc3)o2)cc1 7540843 UEPUPVDFVCEWJI-HOTGVXAUSA-N 321.420 4.851 0 40 DJAB C[C@@H](Sc1nc2ccccc2o1)C(=O)c1ccc2c(c1)CCC2 8427803 KXTFWCWHZPIQHM-GFCCVEGCSA-N 323.417 4.680 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1 10700983 IURRZPVIDVAXHX-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1 12868445 QKFRTVVSILXFMW-JHMRYYBSSA-N 323.436 4.826 0 40 DJAB Cc1ccc(CCC2CCN(C(=O)Nc3ccccc3)CC2)cc1 13000529 DNFGUKKZYSHERL-UHFFFAOYSA-N 322.452 4.872 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cccc(Cl)c1 20488823 KTZBKDHZJKZDFS-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB O=C(c1ccco1)N(Cc1cccs1)c1ccc(Cl)cc1 27662896 RJBRFZPISMXLSY-UHFFFAOYSA-N 317.797 4.842 0 40 DJAB Cc1c(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)oc2ccccc12 35284063 LMOJECWZJBKWAK-PSGMQZRDSA-N 311.425 4.686 0 40 DJAB CCN(CC)c1ncccc1[C@H]1CCCCN1Cc1ccccc1 72212923 CFJDNAUPRDGPAK-HXUWFJFHSA-N 323.484 4.655 0 40 DJAB Cc1ccc(-c2nc(N3CCCC[C@@H]3C)nc3ccccc23)cc1 95945536 OBSVDHWCDHMSAQ-INIZCTEOSA-N 317.436 4.984 0 40 DJAB CCc1ccc(CCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 223471338 GAGGWRWOUJAIHF-SFHVURJKSA-N 323.480 4.984 0 40 DJAB C[C@@H](CNC(=O)CCc1cccc2ccccc12)c1ccccc1 224939660 GKICZPSFQSWCAV-KRWDZBQOSA-N 317.432 4.692 0 40 DJAB Cc1cc(C)c(C(=O)NCCCc2ccc(Cl)cc2)cc1C 225648971 CGQXACJLVPPZRL-UHFFFAOYSA-N 315.844 4.628 0 40 DJAB CCCCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 1776738 BNCILNKSHAIXDX-UHFFFAOYSA-N 308.834 4.516 0 40 DJAB CCCCCCNc1ncnc2c1[nH]c1ccc(Cl)cc12 2408442 ZXOYAVKLTWGCJG-UHFFFAOYSA-N 302.809 4.757 0 40 DJAB c1ccc(C(Nc2ncnc3sccc23)c2ccccc2)cc1 3285231 LEJNYPJJOQXKQH-UHFFFAOYSA-N 317.417 4.893 0 40 DJAB Cc1ccc(CN(C)C(=O)c2sccc2-c2ccccc2)o1 5824424 NWJCEKAKOPXRQB-UHFFFAOYSA-N 311.406 4.589 0 40 DJAB Cc1[nH]c2ccccc2c1C(=O)COc1ccc(F)c(Cl)c1 6787728 LUDMENFZGCBEDD-UHFFFAOYSA-N 317.747 4.531 0 40 DJAB CCC[C@@H](C)NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 6944596 NFBNXYPNUCXNGB-MURKYSCBSA-N 323.436 4.541 0 40 DJAB CN(Cc1ccsc1)C(=O)c1ccc(Oc2ccccc2)cc1 8361406 DJLUUTMNHHQRFF-UHFFFAOYSA-N 323.417 4.813 0 40 DJAB CC(C)[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 8616183 CUAPOKOMVLIWIW-JRSUCEMESA-N 314.469 4.635 0 40 DJAB Cc1cc(N2CCCC2)ccc1NC(=O)c1ccccc1Cl 11769535 QTDNVBWQZPQFBG-UHFFFAOYSA-N 314.816 4.501 0 40 DJAB C[C@@H](c1ccco1)N(C(=O)/C=C/c1cccs1)c1ccccn1 12524505 RWEPPWVJGGVPKH-HBWSCVEGSA-N 324.405 4.544 0 40 DJAB CCCCn1cnc2c(-c3cccc(Cl)c3)csc2c1=O 23126664 YGVQJICQYGWSHY-UHFFFAOYSA-N 318.829 4.579 0 40 DJAB CC(C)[C@H](C)NC(=O)c1ccc(CSc2ccccc2)cc1 25975589 AQBQBOQEPVOMEC-HNNXBMFYSA-N 313.466 4.753 0 40 DJAB O=C(c1ccccc1)N(Cc1ccco1)c1ccc(Cl)cc1 27795258 SLCYOPGQSNZDDJ-UHFFFAOYSA-N 311.768 4.780 0 40 DJAB O=C(Nc1cccc2ccccc12)c1ccc(F)c(F)c1F 28210583 MNHBKIVEPCGQNM-UHFFFAOYSA-N 301.267 4.509 0 40 DJAB CCC[C@@H](NC(=O)N[C@H](C)c1cccs1)c1ccccc1 32801866 UIPFCVMGLPJYQM-UKRRQHHQSA-N 302.443 4.650 0 40 DJAB CCCCCC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1 38441448 BFGCDMSIFYWWDA-UHFFFAOYSA-N 323.440 4.984 0 40 DJAB CC(C)NC(=S)Nc1ccc(Oc2cccc(Cl)c2)cc1 60512652 VPKTYFDOMKCBGQ-UHFFFAOYSA-N 320.845 4.827 0 40 DJAB Cc1ccsc1C(=O)Nc1scnc1-c1ccc(F)cc1 69967673 OPPXZTWTMKJOID-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB Cc1ccc(-n2c(-c3cccc(N)c3)nc3ccccc32)cc1C 73740025 GSIPXEKSNKMJGO-UHFFFAOYSA-N 313.404 4.892 0 40 DJAB COc1ccc(-c2nc(Cl)cc(-c3ccc(F)cc3)n2)cc1 78401215 ZYCGOJQZWDOKKT-UHFFFAOYSA-N 314.747 4.612 0 40 DJAB C[C@H](c1ccccc1F)[S@@](=O)Cc1ccc(Cl)s1 78556137 UBVYZQFRQAOGFT-DYBLOJMWSA-N 302.823 4.551 0 40 DJAB [C-]#[N+]c1ccc(Cl)cc1[C@H](C)S(=O)(=O)c1ccc(C)cc1 103402463 PXUIYNLUNRJKPI-LBPRGKRZSA-N 319.813 4.734 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 223450365 MZJKDTNAFFANCJ-NTEUORMPSA-N 313.400 4.899 0 40 DJAB Nc1cc(C(=O)O)ccc1Nc1ccc(Oc2ccccc2)cc1 225322651 LCAXPLRIKCJPGD-UHFFFAOYSA-N 320.348 4.503 0 40 DJAB O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc(F)cc1 147104 UCRXPEGCVJJHKZ-CMDGGOBGSA-N 310.155 4.784 0 40 DJAB CCSc1cc(N2CCCC2)nc(-c2ccc(Cl)cc2)n1 387278 ZXEOCKPUJOLSPH-UHFFFAOYSA-N 319.861 4.509 0 40 DJAB CCC(=O)c1cn(CCOc2ccc(C)c(C)c2)c2ccccc12 560745 GWQQHXFRNMLPAF-UHFFFAOYSA-N 321.420 4.930 0 40 DJAB CSc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 1397968 OBJTVLHTTQHVGH-UHFFFAOYSA-N 302.786 4.779 0 40 DJAB COc1cccc2cc([C@H](C)OC(=O)Nc3ccccc3)oc12 1406568 UWDRKCCMKFBMLH-LBPRGKRZSA-N 311.337 4.751 0 40 DJAB Cc1cc(C)n(CCc2nc(-c3ccc(Cl)cc3)cs2)n1 3253404 CLSXHHPEZRSHBB-UHFFFAOYSA-N 317.845 4.520 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(F)c(Cl)c1 3608482 TUDDEAOHKBXTSX-UHFFFAOYSA-N 316.763 4.532 0 40 DJAB Cc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)c(Cl)c1 4537674 GSNDPPRDZFCJQI-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB Cc1ccc(-c2[nH]ncc2CN[C@H](C)c2ccccc2)cc1C 4678987 GLIDFNMHSYUYMZ-MRXNPFEDSA-N 305.425 4.544 0 40 DJAB CC(C)c1ccc(NC(=O)COc2ccccc2C(C)C)cc1 5413673 NLKYUBCEJAZUJG-UHFFFAOYSA-N 311.425 4.951 0 40 DJAB Cc1ccccc1C(=O)OC(c1ccccc1)c1ccccc1 6207861 DFBRXVHYTLNBHF-UHFFFAOYSA-N 302.373 4.941 0 40 DJAB CN(C(=O)c1cccc(F)c1)C(c1ccccc1)c1ccccc1 7800371 KLNCPGLMNACSAH-UHFFFAOYSA-N 319.379 4.687 0 40 DJAB c1ccc(C(NCc2nc3ccccc3o2)c2ccccc2)cc1 8319902 RACQLJCVXXGRME-UHFFFAOYSA-N 314.388 4.707 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2c(F)cccc2Cl)c1 13329757 UGQDRDIYMJESNJ-GFCCVEGCSA-N 305.780 4.587 0 40 DJAB CCN(Cc1ccccc1)C[C@H](O)c1ccc(Cl)c(Cl)c1 31628043 ZIIWILKHOWBKRY-KRWDZBQOSA-N 324.251 4.549 0 40 DJAB CCOC(=O)c1ccc(Nc2ccnc3c(C)cc(F)cc23)cc1 64874762 OHZSFIATUTXXOU-UHFFFAOYSA-N 324.355 4.603 0 40 DJAB Cc1cccc(C)c1NC(=O)N(Cc1cccs1)C1CC1 65565417 IEBWORUFRMVQOR-UHFFFAOYSA-N 300.427 4.561 0 40 DJAB CC(C)(C)c1ccc(-c2nc(S)nn2-c2ccccc2)cc1 95836535 XYHYNSZPRDTXPP-UHFFFAOYSA-N 309.438 4.521 0 40 DJAB CCCOc1ccc(C(=O)Nc2ccccc2SCC)cc1 216341737 MEDPBRGNSQIOGQ-UHFFFAOYSA-N 315.438 4.840 0 40 DJAB Oc1ccc(Br)cc1C=Nc1ccc(Cl)cc1 254750941 VSAVFQLPHIEAFP-UHFFFAOYSA-N 310.578 4.559 0 40 DJAB CCCSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1 409102196 DBUVWGAOZQRKSD-UHFFFAOYSA-N 323.465 4.669 0 40 DJAB Fc1cc(OCc2ccccc2)c(Cl)cc1Br 642814452 JFWLITPOGDUCJI-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB O=C1O[C@](Sc2ccccc2)(c2ccccc2)c2ccccc21 1646453 QKMHFWUCQWHWJY-FQEVSTJZSA-N 318.397 4.850 0 40 DJAB Cc1cc(F)ccc1NC(=O)Cc1ccc(Cl)cc1Cl 6260303 FKQCMEOPUGAHCC-UHFFFAOYSA-N 312.171 4.622 0 40 DJAB Cc1ccc(C)c2sc(NC(=O)c3cc4ccccc4o3)nc12 7613823 SEWPJRBHNAAGFS-UHFFFAOYSA-N 322.389 4.912 0 40 DJAB COc1ccccc1[C@@H](CCNCc1ccco1)c1ccccc1 9575753 QIXFVPBWAOJSCK-IBGZPJMESA-N 321.420 4.600 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(C)ccc1C 20489571 HGCOGRRGIQPJDG-SFHVURJKSA-N 311.425 4.716 0 40 DJAB COc1ccc(-c2cc(C)nc(SCc3ccccc3)n2)cc1 20529987 OWWUQTZSUWPRRX-UHFFFAOYSA-N 322.433 4.753 0 40 DJAB Cc1ccc(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c(C)c1 33321285 LQMUHWPTUVSZLA-UHFFFAOYSA-N 305.377 4.540 0 40 DJAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(F)cc1 59477494 OLWBGILSNAILSC-ACCUITESSA-N 307.324 4.738 0 40 DJAB CCCCS[C@H](C)C(=O)Nc1ccc(N(CC)C(C)C)cc1 71794631 FLVNJUGPCKNRLX-OAHLLOKOSA-N 322.518 4.782 0 40 DJAB COc1ccc(OC)c(C(=O)c2ccc(-c3ccccc3)cc2)c1 95916712 YNFGSECKZUPOBI-UHFFFAOYSA-N 318.372 4.602 0 40 DJAB BrC1(Br)[C@H]2CC/C=C\CCCC[C@H]21 104138641 FMLIDPAVUZBTIQ-PSMNYDHOSA-N 308.057 4.629 0 40 DJAB O=C(/C=C/c1ccccc1Cl)NCc1cccc2ccccc12 222825707 LOOCHUDHJBBKNQ-OUKQBFOZSA-N 321.807 4.823 0 40 DJAB CC[C@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccccc1C 223206735 ZINQUONZSTYREL-FQEVSTJZSA-N 309.453 4.812 0 40 DJAB CCN(C(=O)c1ccc(-c2cccc(N)c2C)o1)c1ccccc1 226304017 SHPVCMOLVBJDMQ-UHFFFAOYSA-N 320.392 4.504 0 40 DJAB CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H]1CCCC(=O)O1 299817153 HMMBXEDQZSAPEQ-ZGATWMQVSA-N 318.457 4.638 0 40 DJAB in-vitro Cc1occc1CN[C@H](C)c1ccc(C(F)(F)F)nc1Cl 585118574 UNYNSWCMOCCKQG-MRVPVSSYSA-N 318.726 4.506 0 40 DJAB Cc1cc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 980092 JIYPMXWPOPYHKM-UHFFFAOYSA-N 316.466 4.742 0 40 DJAB Cc1cc(C)c(CSc2nnc(-c3ccco3)o2)c(C)c1 1392799 WAABSAGHKPZROK-UHFFFAOYSA-N 300.383 4.547 0 40 DJAB Cc1[nH]c2ccccc2c1[C@H](c1ccncc1)N1CCC(C)CC1 4247771 CABFEBBOJPREEP-NRFANRHFSA-N 319.452 4.693 0 40 DJAB Cc1ccccc1[C@]1(CCN2CCCCC2)CCOC(C)(C)C1 5323940 KAZIDGJQPDRPEV-OAQYLSRUSA-N 315.501 4.698 0 40 DJAB C[C@]12C[C@]3(C(=O)Nc4cccc(Cl)c4Cl)[C@H]1CC[C@]23C 5523546 AWZIJBZJALQBJF-DANNLKNASA-N 310.224 4.758 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(Cl)ccc2C)cc1F 7351889 JETFLSFINNJSEA-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCOc1ccccc1NC(=O)c1ccccc1SC(C)C 8041479 BWTUGCYJVOIETM-UHFFFAOYSA-N 315.438 4.838 0 40 DJAB Cc1ccc(C2=NN3[C@H](CC(C)C)Oc4ccccc4[C@@H]3C2)cc1 13776582 VCVFBCJHCOXUHC-FPOVZHCZSA-N 320.436 4.911 0 40 DJAB CCn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1C 14081760 PSHCPGBXDZDIKL-UHFFFAOYSA-N 323.465 4.874 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2ccc(F)c(Cl)c2)cc1 14397447 SZSMESPHDWVMQF-UHFFFAOYSA-N 321.779 4.585 0 40 DJAB CC[C@H](NC(=O)c1cc2ccccc2cc1OC)c1ccccc1 20458303 DIXUDSAGOQQDDU-IBGZPJMESA-N 319.404 4.730 0 40 DJAB Cc1cccc(OCCSc2nnc(C3CCCCC3)o2)c1 32945408 LJDNWPSJYVJKAU-UHFFFAOYSA-N 318.442 4.597 0 40 DJAB Fc1ccc2nc(-c3ccccc3Br)sc2c1 45920094 JVVMEWCYKCZYDO-UHFFFAOYSA-N 308.175 4.865 0 40 DJAB Fc1ccc(F)c(C(Cl)(Cl)c2cc(F)ccc2F)c1 57425863 XMEXSEJCYNRSSE-UHFFFAOYSA-N 309.089 4.922 0 40 DJAB CCCN(C(=O)Nc1ccccc1F)[C@@H]1CCc2ccccc21 58355395 AIGOYJCOOQREKJ-GOSISDBHSA-N 312.388 4.757 0 40 DJAB CCCCOc1ccc(Cl)cc1CNC(=O)OC(C)(C)C 72209111 XIPYLCPNEPLTJB-UHFFFAOYSA-N 313.825 4.544 0 40 DJAB CC(C)Oc1ccccc1OCc1cccc(Br)c1 95915495 KOLIHTWZDNKLIT-UHFFFAOYSA-N 321.214 4.815 0 40 DJAB COc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1F 95916041 SAZGNKBXKPNMNN-UHFFFAOYSA-N 306.336 4.732 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2cccc(C)c2C)cc1 113969002 BAIPJSISBADUQV-IBGZPJMESA-N 311.425 4.662 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](CC)Oc1ccc(C)cc1C 113969997 HSQMFOPOHSCEEZ-GOSISDBHSA-N 311.425 4.662 0 40 DJAB CCCNCc1c(C)n(CC(C)C)c2ccc(OCC)cc12 223766366 JWTWPXKOJHLWCD-UHFFFAOYSA-N 302.462 4.504 0 40 DJAB Cc1cccc(CCCNC(=S)Nc2ccccc2Cl)c1 225390803 ZLFAJLMJKLHGNZ-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB O=C(Cc1cccs1)c1ccc(SC(F)(F)F)cc1 575361110 QSBBSDIGULUSRR-UHFFFAOYSA-N 302.342 4.785 0 40 DJAB Cc1ccc(NC(=O)c2cc(CC(C)C)nc3ccccc23)cc1 241335 XJIVSKGETAGDHV-UHFFFAOYSA-N 318.420 4.994 0 40 DJAB O=C(Nc1ccc2c(Cl)ccc3c2c1CC3)c1ccccc1 1723075 SFJQIZVEOIAKRH-UHFFFAOYSA-N 307.780 4.844 0 40 DJAB CC(C)[C@H](C(=O)CCN1CCCCC1)c1ccc(Cl)cc1 1848466 CZUZKESIAYBZFZ-SFHVURJKSA-N 307.865 4.525 0 40 DJAB O=C(/C=C/c1ccccc1)OCc1csc(-c2ccccc2)n1 3262487 WXLMRSYISCDXJB-VAWYXSNFSA-N 321.401 4.567 0 40 DJAB O=C(c1ccccc1)[C@H]1CN(C2CCCCC2)[C@@H]1c1ccccc1 5045922 ITKHXTZLDBGPSP-LEWJYISDSA-N 319.448 4.875 0 40 DJAB CCCCN(Cc1ccccc1)Cc1nnc(-c2ccccc2)o1 5483914 ZICDLTAYKKWGSS-UHFFFAOYSA-N 321.424 4.539 0 40 DJAB CCc1ccc2nc(NC(=O)C3(c4ccccc4)CC3)sc2c1 6078851 SLSRZVZGVFDPAZ-UHFFFAOYSA-N 322.433 4.529 0 40 DJAB C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc(C(C)(C)C)cc1 6586247 DULPRVWMMKSRBA-TUCNFPDKSA-N 324.468 4.586 0 40 DJAB O=C(Nc1ccccc1-c1nc2ccccc2s1)C1CCC1 7794051 AVQOLJPIYWPHCI-UHFFFAOYSA-N 308.406 4.702 0 40 DJAB Cc1ccc(NC(=O)c2csc(-c3cccs3)n2)cc1F 12923220 PEHJMGFHHRRQPF-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB Cc1c(Cl)cccc1NC(=S)Nc1ccc(F)cc1F 13787414 XBVWQJZYBLTYGI-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1cc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)c(C)o1 14248306 OFFWOWBEMQFXFH-UHFFFAOYSA-N 312.394 4.581 0 40 DJAB Cc1ccc(N(C(=O)Nc2ccccc2C)C2=NCCC2)cc1 17041945 NGIIKZYZWFLNGV-UHFFFAOYSA-N 307.397 4.534 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1cccc(C)c1C 22520576 IWAXUWAMYYBHLK-GOSISDBHSA-N 311.425 4.716 0 40 DJAB O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)C1CCCCC1 25929396 AOVOVBHDHHEPPI-UHFFFAOYSA-N 310.397 4.738 0 40 DJAB CC(=O)c1ccc(NC(=O)N[C@H](C)c2cc3ccccc3o2)cc1 42754769 HVLVTAODSCUHQH-GFCCVEGCSA-N 322.364 4.518 0 40 DJAB Cc1cc(C(=O)N(C2CC2)[C@@H]2CCc3ccccc32)c(C)s1 84081742 VEQTXCZHQLRLHO-GOSISDBHSA-N 311.450 4.657 0 40 DJAB C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H]2CC[C@H]1C2 108924853 GXCAMZXYEMWFRO-MFCBGCIXSA-N 315.501 4.534 0 40 DJAB Cc1cc(Br)c2[nH]c(-c3cccc(Cl)c3)nc2c1 216914881 AAIOUGBWOVTAGX-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@H](C)SCc1ccccc1 223411997 TXRBTXHMDNBTLX-HOTGVXAUSA-N 307.503 4.641 0 40 DJAB Cc1cc(C)cc(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1 225045615 BHWWKBXLEIXZAC-IBGZPJMESA-N 312.409 4.502 0 40 DJAB CC(C)c1ccc(C[C@@H](Sc2ccccc2)C(=O)O)cc1 225046693 JQHXXHBGXFZOMN-QGZVFWFLSA-N 300.423 4.598 0 40 DJAB CC1(C)c2ccc(F)cc2Nc2c(Br)cccc21 1857794221 DTGCRILIUQALFX-UHFFFAOYSA-N 306.178 4.971 0 40 DJAB Cc1cc2c(c(Sc3ccc(C(C)(C)C)cc3)n1)C(=O)OC2 28968 CXXFFJSKYIBIDD-UHFFFAOYSA-N 313.422 4.509 0 40 DJAB Clc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1 554998 OMAAVLHCUMKMJY-UHFFFAOYSA-N 301.802 4.577 0 40 DJAB CCCC(=O)Oc1ccc(-c2ccccc2Br)cc1 1600166 WVFWVCUCYIUUPO-UHFFFAOYSA-N 319.198 4.822 0 40 DJAB CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 2646790 PYXQYKKGXYTTOG-UHFFFAOYSA-N 323.465 4.954 0 40 DJAB CC[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 5557469 RZDFPYZZSZSFRV-FUHWJXTLSA-N 312.800 4.620 0 40 DJAB CCCNCc1c(OCc2ccccc2)ccc2ccccc12 7262295 MIXBMCPKUHCSPC-UHFFFAOYSA-N 305.421 4.918 0 40 DJAB CC[C@@H]1CCCCN1Cc1c(C)nc2cc(C)cc(C)c2c1O 8717414 FAYVLRDNLSDICJ-MRXNPFEDSA-N 312.457 4.630 0 40 DJAB Cc1coc2cc3o/c(=N/O)c(Cc4ccccc4)c(C)c3cc12 9531566 MWUZHGPYLIRJCB-QZQOTICOSA-N 319.360 4.677 0 40 DJAB CCC[C@H](C)NC(=O)c1ccccc1SCc1ccccc1 10326826 XPWUIAZOPLXVSS-HNNXBMFYSA-N 313.466 4.897 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1cccc(C)c1C 11637248 MABIVCXPNUDWPQ-LJQANCHMSA-N 311.425 4.716 0 40 DJAB CC(C)(C)c1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1 12774186 PQBMIHGXYOUGLB-UHFFFAOYSA-N 322.330 4.650 0 40 DJAB O=C(CCSCc1ccc(F)cc1Cl)Nc1ccccc1 13016001 OQPKIXXYUCWYFE-UHFFFAOYSA-N 323.820 4.741 0 40 DJAB CC(C)c1ccccc1Oc1ccc(Br)cc1N 14630964 PUNQFZDWPDMTRO-UHFFFAOYSA-N 306.203 4.947 0 40 DJAB COc1ccc(-c2cc(Nc3cccc(C)c3)nc(C)n2)cc1 15859147 KQYCKLYQJYLTRA-UHFFFAOYSA-N 305.381 4.513 0 40 DJAB Cc1cccc(C)c1Nc1ncccc1C(=O)Nc1ccccc1 22053746 VACPZHWVIKWIGM-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB Brc1ccc(-c2csc(-c3ccco3)n2)s1 25204478 LTYKMCQQVXRZMS-UHFFFAOYSA-N 312.213 4.894 0 40 DJAB COc1ccc(S[C@@H](C)c2nc(-c3cccs3)no2)cc1 26045715 SORZXJLCZKKSNS-JTQLQIEISA-N 318.423 4.660 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Oc2cccc3ccccc23)c1 32980262 VMQHZIJCCSLYKG-HNNXBMFYSA-N 306.361 4.521 0 40 DJAB CCc1ccccc1NC(=O)[C@H](CC)Oc1cc(C)ccc1C 44945595 UQPWZUQAMIVIDK-SFHVURJKSA-N 311.425 4.662 0 40 DJAB Cc1ccc(NC(=O)Nc2cccc(Br)c2)c(C)c1 51354324 OOVNDGMPYWPUEM-UHFFFAOYSA-N 319.202 4.710 0 40 DJAB Cc1cccc(C)c1NC(=O)N(Cc1cccc(F)c1)C(C)C 58322973 KWXNNNOGIIUFHN-UHFFFAOYSA-N 314.404 4.885 0 40 DJAB CCN1C(=O)[C@H](Cc2oc3ccc(C)cc3c2C)c2ccccc21 101014486 YJOMRLIKFZKCLE-QGZVFWFLSA-N 319.404 4.742 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccccc1CC 408585107 ADCCEEALCSNZNH-UHFFFAOYSA-N 317.816 4.944 0 40 DJAB Cc1ccc(Oc2ccccc2OCCN2CCCCC2)cc1 585265204 ISQNMVFUIKHMEL-UHFFFAOYSA-N 311.425 4.652 0 40 DJAB CC(C)Cc1ccc([C@@H](C)C(=N)NCCc2ccccc2)cc1 1249344 WCVBRQCZDPBUIL-QGZVFWFLSA-N 308.469 4.798 0 40 DJAB COCc1c(C(=O)Nc2ccc(C(C)C)cc2)oc2ccccc12 2655276 MBXKSPNYGOCHLE-UHFFFAOYSA-N 323.392 4.955 0 40 DJAB CC(=O)C1=CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@@H]4[C@H]3CC[C@@H]2C1 4292903 STRCYECQHUNYRH-ZSPTZRBXSA-N 314.469 4.724 0 40 DJAB S=C(Nc1ccccc1)Nc1nc2c(Cl)cccc2s1 5672631 LZDZLKIDSIQXFN-UHFFFAOYSA-N 319.842 4.759 0 40 DJAB Fc1cccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)c1 5905890 PCRMKICQPYZPNC-UHFFFAOYSA-N 321.380 4.889 0 40 DJAB O=C(Nc1cccc(F)c1)c1ccc(OCc2ccccc2)cc1 6282323 ZWEGTLMDPWYJFL-UHFFFAOYSA-N 321.351 4.657 0 40 DJAB CCSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1 6532369 PTWAAHSCMLXLAS-UHFFFAOYSA-N 322.861 4.667 0 40 DJAB Clc1ccc(CN(Cc2ccccc2)Cc2ccncc2)cc1 13989206 RZQSDXUPMDHRLK-UHFFFAOYSA-N 322.839 4.937 0 40 DJAB O=C(Nc1ccccc1)N1CCC[C@@H]1c1nc2ccccc2s1 18173349 DBSQYUVBRFMZRO-OAHLLOKOSA-N 323.421 4.665 0 40 DJAB Cc1[nH]c2ccccc2c1C(=O)CSCc1ccccc1F 21275579 WRTZWECWRJFNIM-UHFFFAOYSA-N 313.397 4.732 0 40 DJAB Cc1ccccc1NC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1 40913167 MANCHBZUNHHWPZ-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Cc1ccc(-c2cc(-c3ccccc3Cl)nc(N)n2)cc1C 71978312 ZXJFUEFTHFIAFT-UHFFFAOYSA-N 309.800 4.663 0 40 DJAB CC(C)(C)OC(=O)N1CCC2(CCc3ccc(Cl)cc32)CC1 91302920 VYXHNAJIDSFZGU-UHFFFAOYSA-N 321.848 4.555 0 40 DJAB in-vitro CC[C@H](C)[C@H](CSC(F)(F)F)NCc1cccc(F)c1 95918316 NABZIKKZFWKCEL-GWCFXTLKSA-N 309.372 4.583 0 40 DJAB CCC[C@@H](N[C@@H](C)c1cnccn1)c1cccc(C(F)(F)F)c1 95967623 HKKOZOWBWMGYMS-SWLSCSKDSA-N 323.362 4.687 0 40 DJAB Cc1ccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)cc1 225321245 AKYBOTFNWKMQKU-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB O=C(CCc1ccc(Cl)cc1Cl)Nc1ccccc1F 225368761 JSCQVOGALGUHCA-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB CCCO[C@](C)(CC)C(=O)Nc1ccc(O[C@@H](C)CC)c(C)c1 225731796 HYVJCHDLTHMOML-HNAYVOBHSA-N 321.461 4.706 0 40 DJAB C[C@H]1CCN(C(=O)Nc2cncc(Cl)c2)CC12CCCCC2 1563132331 QWODQIJNVQSYOM-ZDUSSCGKSA-N 321.852 4.559 0 40 DJAB COc1ccc(C(=O)c2cc3cc4ccccc4nc3s2)cc1 1404112 DBAIUOIESXCYDY-UHFFFAOYSA-N 319.385 4.689 0 40 DJAB CCOC(=O)c1cc(Sc2ccccc2)nc2ccccc12 1622203 RDPLRWZTPJGGDK-UHFFFAOYSA-N 309.390 4.563 0 40 DJAB COc1ccc(C(C)(C)C)cc1NC(=O)CCc1ccsc1 7212214 RJBHIAWYSRXKSC-UHFFFAOYSA-N 317.454 4.626 0 40 DJAB O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccccc1 7640763 HTRQTKYZBYULOH-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB Cc1onc(C(=O)Nc2ccccc2Sc2ccccc2)c1C 13641086 XETVQZJIKJSZPU-UHFFFAOYSA-N 324.405 4.695 0 40 DJAB CSCc1cccc(C(=O)N[C@@H](C)c2cccc(Cl)c2)c1 21911439 XFPLLEZDJIXDSI-LBPRGKRZSA-N 319.857 4.694 0 40 DJAB O=C(Nc1ccccc1-c1ccccc1)c1ccnc(Cl)c1 23180175 DKTDHLHLRJRHJV-UHFFFAOYSA-N 308.768 4.654 0 40 DJAB O=C(Nc1ccccc1F)C1(c2cccc(Cl)c2)CCC1 24376388 YUMGQRGOTXBRRA-UHFFFAOYSA-N 303.764 4.540 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(N3CCCC3)cc2)c(C)c1 32610246 DLZNOZSTJSKCOS-UHFFFAOYSA-N 309.413 4.548 0 40 DJAB CN(C(=O)c1ccccc1Cc1ccccc1)c1ccccc1 32714723 IEQYGZWFOFIHHR-UHFFFAOYSA-N 301.389 4.554 0 40 DJAB CCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 59475332 KNUPPWCWZZYMSA-UHFFFAOYSA-N 315.829 4.700 0 40 DJAB Clc1ccc([C@@H](NCc2ccccn2)c2ccsc2)cc1 67253658 IUFIUAOLPBSESD-QGZVFWFLSA-N 314.841 4.676 0 40 DJAB c1csc(-c2nc(CN3CCC[C@H]3c3cccs3)c[nH]2)c1 75109068 YFOURHGMSNIJFZ-ZDUSSCGKSA-N 315.467 4.537 0 40 DJAB Cc1ccc2cc(C(=O)Nc3ccc(C)c4ncccc34)[nH]c2c1 84209982 LIILZVPOQNJQOB-UHFFFAOYSA-N 315.376 4.585 0 40 DJAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C)c1 225694198 VMKDDVNHRGBNEI-IBGZPJMESA-N 321.461 4.564 0 40 DJAB S=C(Nc1ccccc1)NC1(c2cccs2)CCCC1 225840354 DDGUUSSZKBPXDR-UHFFFAOYSA-N 302.468 4.504 0 40 DJAB COCCn1c(-c2cccc3ccccc23)nc2ccccc21 513868456 WKVWRCNWCPMQRS-UHFFFAOYSA-N 302.377 4.503 0 40 DJAB CCc1cccc(C)c1NC(=O)COc1ccc(C(C)C)cc1 128459 OQDAKCSQIIXPCT-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1 387435 UISXEAVALVXSQF-UHFFFAOYSA-N 323.193 4.917 0 40 DJAB CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(C(C)C)n1 498671 XOKHREMKWZNBKX-UHFFFAOYSA-N 323.396 4.629 0 40 DJAB CCc1nc(NCCc2ccccc2)c2oc3ccccc3c2n1 5193598 CZMZWMAIRQHINX-UHFFFAOYSA-N 317.392 4.593 0 40 DJAB COc1ccc(C)cc1NC(=O)Nc1cccc2ccccc12 6203799 OSEMUVSWUJUJGL-UHFFFAOYSA-N 306.365 4.801 0 40 DJAB CC[C@H](NC(=S)Nc1ccccc1Cl)c1ccccc1 6224341 YOUHXVXCNGXFJY-AWEZNQCLSA-N 304.846 4.778 0 40 DJAB Cc1ccc(-c2nnc([C@@H](C)Sc3nc(C)cs3)o2)cc1 7180620 SRCZTRSTORFOIY-LLVKDONJSA-N 317.439 4.663 0 40 DJAB Cc1ccc(NC(=O)CCSCc2ccccc2)cc1Cl 7685292 SDNOVQVWNIAPDL-UHFFFAOYSA-N 319.857 4.910 0 40 DJAB O=C(CNc1ccccc1-c1ccccc1)Nc1cccc(F)c1 11618775 AJVYNBCMPGZJKE-UHFFFAOYSA-N 320.367 4.543 0 40 DJAB CCCCOc1ccccc1C(=O)Nc1ccc(OCC)cc1 14031976 SMDDGCZZRSQYRO-UHFFFAOYSA-N 313.397 4.517 0 40 DJAB Cc1cc(N)ccc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 20345170 VHTBUDRFWPSEIJ-XVNBXDOJSA-N 321.207 4.536 0 40 DJAB O=C(c1ccccc1Cl)N(Cc1cccc2[nH]ccc12)C1CC1 32091845 ZLYINMVPGOGXEC-UHFFFAOYSA-N 324.811 4.626 0 40 DJAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(F)c(F)c1 32754307 YKXZCDZECLPCQH-LLVKDONJSA-N 315.319 4.544 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2cccc3c2CCCC3)c1 65695537 VFANCDJUZRPSBL-UHFFFAOYSA-N 314.429 4.822 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 102381917 XOHNWTLQHFLLRA-SSJSQHCFSA-N 311.469 4.764 0 40 DJAB Clc1cc(Br)c2[nH]c(Cc3ccccc3)nc2c1 216913825 UEMGJAWOUSGYQN-UHFFFAOYSA-N 321.605 4.570 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2c(C)cccc2C(C)=CC1(C)C 223225745 DDPADKHZDFORCN-QGZVFWFLSA-N 315.457 4.729 0 40 DJAB CCOc1ccc(C(=O)N[C@H](CC)c2ccc(C)cc2)cc1C 225415452 HRIIDFKTLWYQKK-GOSISDBHSA-N 311.425 4.583 0 40 DJAB Cc1cccc(NC(=S)NC2(c3cccs3)CCCC2)c1 225840813 KCZOUZWVZIPFAK-UHFFFAOYSA-N 316.495 4.812 0 40 DJAB COc1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)cc1 1504250482 SDEXNNPBFWAFPM-UHFFFAOYSA-N 304.214 4.785 0 40 DJAB c1cc(-c2ccc3nsnc3c2)c2cc3nsnc3cc2c1 208980 HWKOHSSRPDVONH-UHFFFAOYSA-N 320.402 4.516 0 40 DJAB Cc1cc(OC(=O)c2sc(Cl)nc2C)cc(C)c1Cl 385246 VPFNMQZTQKJHFU-UHFFFAOYSA-N 316.209 4.594 0 40 DJAB Cc1cc(C(=O)Nc2cccc(Cl)c2)c2cc(F)ccc2n1 545628 WMPLQPDHFZHYEU-UHFFFAOYSA-N 314.747 4.588 0 40 DJAB Cc1ccc(OCCn2c(-c3ccco3)nc3ccccc32)cc1 572367 SLKMBJAIKMMSHF-UHFFFAOYSA-N 318.376 4.684 0 40 DJAB CSc1nc(Sc2ccc(F)cc2)cc(C(F)(F)F)n1 1386978 GDHPKCBUVZZIIN-UHFFFAOYSA-N 320.336 4.508 0 40 DJAB Fc1ccc2nncc(SCc3ccccc3Cl)c2c1 1693156 LDIHILQPRKEBKS-UHFFFAOYSA-N 304.777 4.715 0 40 DJAB C[C@@H](Oc1cccc(Cl)c1)c1nc(-c2ccccc2)no1 2488674 QSMGJTRUTOVFLO-LLVKDONJSA-N 300.745 4.530 0 40 DJAB Brc1cccc(Nc2nc3c(s2)CCCC3)c1 3176971 RCLFHFLPWXTGFI-UHFFFAOYSA-N 309.232 4.528 0 40 DJAB Cc1cccc(Nc2nc(C)c(C(=O)Nc3ccccc3)s2)c1 3532454 NFXLCQPSWWQWOM-UHFFFAOYSA-N 323.421 4.756 0 40 DJAB CC(C)c1ccc(/C=C(\CC(=O)O)c2nc3ccccc3o2)cc1 5798236 ZJCZXMSOQMMIPP-LFIBNONCSA-N 321.376 4.967 0 40 DJAB O=C(Nc1ccccc1)c1ccccc1OCc1ccccc1F 6608705 ZNCYWSVHBAURFM-UHFFFAOYSA-N 321.351 4.657 0 40 DJAB CC(C)CNCc1ccc(OCc2ccccc2Cl)cc1 6883606 CKJLBSQCPMMPDM-UHFFFAOYSA-N 303.833 4.665 0 40 DJAB CCCC(=O)Nc1ccc(-c2csc(-c3ccccn3)n2)cc1 8225548 HKSQAUWFJRJDEE-UHFFFAOYSA-N 323.421 4.611 0 40 DJAB Cc1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)no2)cc1 12111416 TYLCQOSQRMCCET-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Clc1ccc2c(Oc3ccc(-n4ccnc4)cc3)ccnc2c1 13113263 RGEJGYNXYHOXEA-UHFFFAOYSA-N 321.767 4.866 0 40 DJAB Cc1cccc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)c1 28284340 MBPOUTAUDAYSNR-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB OCC/C(=C(/c1ccccc1)c1ccc(O)cc1)c1ccccc1 39476754 JRAPAWFDOQVLLC-QURGRASLSA-N 316.400 4.734 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)N(C)Cc1ccc(F)cc1 43313569 WSRPOMFDJSXJOB-UHFFFAOYSA-N 314.404 4.921 0 40 DJAB CC(C)(NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 58054765 UECUJOJOEWCQFU-UHFFFAOYSA-N 322.330 4.762 0 40 DJAB Cc1ccc(-c2nnc([C@H](C)N3CCCc4ccccc43)o2)cc1 60992025 ZQFVWCVIUDAJTP-HNNXBMFYSA-N 319.408 4.559 0 40 DJAB CCSc1ccc([C@@H]2CCCCN2C(=O)OC(C)(C)C)cn1 72217149 JRCZRBNIDWDKAK-AWEZNQCLSA-N 322.474 4.656 0 40 DJAB C(=C/c1cnc(-c2cccnc2)s1)\c1ccc2ccccc2n1 79942726 LFGXFCVBESUVFW-MDZDMXLPSA-N 315.401 4.924 0 40 DJAB C[C@H](c1ccc(C(F)(F)F)cc1)[S@@](=O)c1cccc(F)c1 97013259 KLQKMNQTEWPKRH-UZJPJQLHSA-N 316.319 4.713 0 40 DJAB O=C(O)[C@@H](Cc1cccc2ccccc12)Sc1ccccc1 146074725 HOULWTGKVDHRIL-GOSISDBHSA-N 308.402 4.628 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)NC1CCCCCCC1 216291408 WOJKBVMPCCXJGR-INIZCTEOSA-N 323.864 4.727 0 40 DJAB CCc1ccc(CCC(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1 223225721 JIAOGRJHOADNKE-MRXNPFEDSA-N 321.464 4.548 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc(OC(C)C)cc2)cc1C 223334436 VAWLQYZWIYBHMU-UHFFFAOYSA-N 311.425 4.662 0 40 DJAB C[C@@H](CNC(=O)c1cccc(F)c1)Cc1cccc2ccccc12 224959326 ZLIPHQAOJZPZOF-OAHLLOKOSA-N 321.395 4.588 0 40 DJAB CCSc1nnc(Cc2ccccc2)n1-c1ccc(CC)cc1 409106746 UCPGZWMZYPQUSO-UHFFFAOYSA-N 323.465 4.533 0 40 DJAB Cc1ccc(-c2nnc(SC(F)F)c3ccccc23)cc1 189854 MWFUFYORTWFTBF-UHFFFAOYSA-N 302.349 4.920 0 40 DJAB CCCn1c(SCc2ccc(Cl)cc2)nnc1C(C)C 410484 FRSUJSXVDFFODI-UHFFFAOYSA-N 309.866 4.757 0 40 DJAB O=C(O)CCCCCCC(=O)c1ccc(Cl)cc1Cl 2579927 ZWGDNIGSLNPNIF-UHFFFAOYSA-N 303.185 4.601 0 40 DJAB c1cncc(-c2nc(NC3CCCCCC3)c3ccccc3n2)c1 3340252 REYRWOJVPIEDER-UHFFFAOYSA-N 318.424 4.827 0 40 DJAB Clc1ccc(Oc2ccccc2OCCN2CCCC2)cc1 3610760 GETBMRRTXZOLKS-UHFFFAOYSA-N 317.816 4.607 0 40 DJAB C[n+]1ccccc1/C=C/c1ccc(-c2nc3ccccc3s2)o1 5002342 AIWRQVPHEPPSBC-MDZDMXLPSA-N 319.409 4.551 0 40 DJAB Cc1ccc(C)c(Cn2c(-c3ccco3)nc3ccccc32)c1 5545709 IGXVDBVRAIUMMD-UHFFFAOYSA-N 302.377 4.961 0 40 DJAB Cc1ccc(C)c(OCC(=O)Nc2c(C)cccc2C(C)C)c1 7264175 VBMVRGDCRDGFJM-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB Cc1ccc(C(=O)CN(C2=NCCCC2)c2ccccc2)c(C)c1 8410419 VTOKFVBWPHFSFW-UHFFFAOYSA-N 320.436 4.575 0 40 DJAB O=C(Nc1ccccc1Oc1ccccc1Cl)c1ccncc1 15710422 UOFXRISTNJWUDZ-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB Clc1ncnc2scc(-c3ccc4c(c3)CCCC4)c12 19953603 IMCWBQGYCOONDA-UHFFFAOYSA-N 300.814 4.891 0 40 DJAB CC(C)c1noc([C@@H](C)N(C)Cc2ccc3ccccc3c2)n1 27777422 HCNJBVIUDANRHP-CQSZACIVSA-N 309.413 4.539 0 40 DJAB Cc1cc(C)c2nc(C)cc(Nc3ccccc3C(=O)O)c2c1 27835317 VCNYRIJTOXSOQD-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB O=C(NCc1ccc(F)cc1)c1cc2c(ccc3ccccc32)o1 30862598 OXFOMFLKARHZDN-UHFFFAOYSA-N 319.335 4.655 0 40 DJAB FC(F)(F)/C(Cl)=C(\CN1CCCCC1)c1ccccc1 32250050 LIALCDZEIFUYGA-YPKPFQOOSA-N 303.755 4.685 0 40 DJAB Cc1ccc(-c2onc(C)c2C(=O)Nc2cccc(C)c2)cc1 35672352 LUDDOYOMAJNZJQ-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Cc1ccnc(NC(=O)Cc2coc3cc(C)c(C(C)C)cc23)c1 37107137 OZIQGSQXRZXINE-UHFFFAOYSA-N 322.408 4.749 0 40 DJAB CC(C)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12 38486438 NCVOWDFSDBUAIT-UHFFFAOYSA-N 317.845 4.798 0 40 DJAB COC(=O)c1cc(Nc2ccc(C)c(F)c2)c2cccc(C)c2n1 38487136 DFKZKNWOAHXJOT-UHFFFAOYSA-N 324.355 4.521 0 40 DJAB C[C@H](Sc1nnc(-c2cccs2)o1)c1cc(F)ccc1F 57473620 WRCBTJHPQCRLHX-QMMMGPOBSA-N 324.377 4.930 0 40 DJAB C[C@H]1CCCCN1C(=O)c1ccc(-c2nc3ccccc3o2)cc1 59842898 FBURKPPRRLECTN-AWEZNQCLSA-N 320.392 4.509 0 40 DJAB COc1cccc2cc(CNCc3csc4ccccc34)oc12 61047917 HUHTXAHHJCUZGF-UHFFFAOYSA-N 323.417 4.946 0 40 DJAB Cc1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1Cl 95634089 OWTBTMYWBZLGRR-UHFFFAOYSA-N 308.805 4.646 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)CCc2ccccc2Cl)c1 220014453 MJVYZHMBBJNYEZ-OAHLLOKOSA-N 315.844 4.767 0 40 DJAB C[C@H](O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 226272827 KKSUMEXXUHDPOL-HNNXBMFYSA-N 317.388 4.659 0 40 DJAB CCC[C@H](C(=O)OC)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C 260612913 CAQOCEVTPFDFGR-NVXWUHKLSA-N 317.473 4.737 0 40 DJAB CC(C)C[C@@H](C(=O)SC[C@@H](C)N1CCCC1)c1ccccc1 1706430 AGAUFAOPIBCMNO-SJLPKXTDSA-N 319.514 4.560 0 40 DJAB Cc1cccc(-c2nnc(SC/C=C/c3ccccc3)n2C)c1 2242054 MKCRLPCUYKVWJR-YRNVUSSQSA-N 321.449 4.596 0 40 DJAB Cc1cccc(C(=O)CCc2cccc(Br)c2)c1 2516694 CMEPSPUPHSTMEA-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB Cc1cccc(Nc2ccccc2C(=O)NCCC(C)C)c1C 3453799 AHZVKCYEARIUEE-UHFFFAOYSA-N 310.441 4.823 0 40 DJAB O=C(OC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 5185684 QJTBLDVEALXXJV-UHFFFAOYSA-N 314.469 4.715 0 40 DJAB CCCCCC(=O)Nc1cc(NC(=O)CCC)ccc1Cl 6263995 SZVOIWANFJHLLC-UHFFFAOYSA-N 310.825 4.597 0 40 DJAB CCNCc1cccc(OCc2ccc(Cl)cc2Cl)c1 8227304 WJKPVLQJTPUJPG-UHFFFAOYSA-N 310.224 4.682 0 40 DJAB C[C@H](Sc1ccc(Cl)cc1)c1nc(-c2cccnc2)no1 12655116 FFDMESUGDAORRT-JTQLQIEISA-N 317.801 4.638 0 40 DJAB O=C(Nc1ccccc1)N1CCC(CCc2ccccc2)CC1 12888870 BNGKWHAADGRFIS-UHFFFAOYSA-N 308.425 4.563 0 40 DJAB CC(C)CC[C@H](C)NC(=O)c1ncc(Cl)c(Cl)c1Cl 12942119 JMVIJRWNWQIBDV-QMMMGPOBSA-N 323.651 4.596 0 40 DJAB Cc1c([C@H]2c3ccccc3C(=O)N2C(C)(C)C)[nH]c2ccccc12 13955667 PEPLEBJHGXNFIF-LJQANCHMSA-N 318.420 4.820 0 40 DJAB CCc1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1 16318557 BKKHPASUGLWPJE-UHFFFAOYSA-N 308.809 4.850 0 40 DJAB Cc1ccc(SCc2noc(-c3ccccc3Cl)n2)cc1 23950187 WDNMRTGEGLJSEQ-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB CC1CCN(c2nc(NC3CCCCC3)c3ccccc3n2)CC1 41152775 NSCCHQLTFZLRKP-UHFFFAOYSA-N 324.472 4.611 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccccc1SC 44946877 LTXGMXCFJOUVHM-HNNXBMFYSA-N 315.438 4.513 0 40 DJAB Cc1cc(C(=O)N(C2CC2)[C@H]2CCc3ccccc32)c(C)s1 64809574 VEQTXCZHQLRLHO-SFHVURJKSA-N 311.450 4.657 0 40 DJAB CC(C)c1noc([C@@H](C)NC(c2ccccc2)c2ccccc2)n1 69737512 UTMCDCBUIMTKSX-OAHLLOKOSA-N 321.424 4.633 0 40 DJAB CC(C)(C)OC(=O)N1CCCC[C@@H]1c1ccc2[nH]ccc2c1 72221760 OZJCRHWDKGTRCO-MRXNPFEDSA-N 300.402 4.630 0 40 DJAB O=C(c1ccc(F)cc1Cl)N(C1CCCC1)C1CCCC1 89768487 USAFXRWRFXMHCG-UHFFFAOYSA-N 309.812 4.807 0 40 DJAB CN(C(=O)Cc1cccc2ccccc12)[C@@H]1CCc2ccccc21 95348869 QQICDODIQNCQCG-OAQYLSRUSA-N 315.416 4.528 0 40 DJAB C[C@H]1C[C@H](C)CN(c2ccc(Br)cc2Cl)C1 95915830 ABFAMONBYHKXQW-UWVGGRQHSA-N 302.643 4.585 0 40 DJAB Cc1ccc(NC(=O)C2[C@H]3CCC[C@H]2C3c2ccccc2)cc1 100071479 QOQVVVQZOSQIPM-VCAKUFKGSA-N 305.421 4.763 0 40 DJAB aggregator Cc1ccc(NC(=S)N[C@H](C)c2ccc3c(c2)CCC3)cc1 223257383 VNYPPJQMIUGUBJ-CQSZACIVSA-N 310.466 4.531 0 40 DJAB Cc1ccc(C)c(C[C@@H](Oc2cccc3ccccc23)C(=O)O)c1 225029175 JLPYCZMDEPCLKZ-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(C)cc2)cc1C 225415409 HRIIDFKTLWYQKK-SFHVURJKSA-N 311.425 4.583 0 40 DJAB CCCCOc1ccc(NC(=O)[C@](C)(CCCC)OC)cc1C 225620079 QSXAOOHACMJIGP-IBGZPJMESA-N 321.461 4.708 0 40 DJAB COc1ccccc1O[P@](C)(=O)Nc1ccc(Cl)cc1 326150 BHGODEKGKDSMTH-FQEVSTJZSA-N 311.705 4.662 0 40 DJAB COc1cccc2cc(-c3cc(=O)oc4ccc(C)cc34)oc12 490900 CGADRYYCWWWZTJ-UHFFFAOYSA-N 306.317 4.523 0 40 DJAB biogenic Cn1c(-c2ccc(Cl)nc2)nc2cc(Cl)c(Cl)cc21 1383369 PJQZBVVBBPDYSO-UHFFFAOYSA-N 312.587 4.596 0 40 DJAB CCC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1 2661291 ZZNVTTCLCSUAEF-OAHLLOKOSA-N 317.816 4.871 0 40 DJAB Cc1ccsc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 3235386 TYUCIZXVSHHRTC-UHFFFAOYSA-N 319.735 4.981 0 40 DJAB CCn1cc(NC(=O)Nc2ccc(C(C)=O)cc2)c2ccccc21 5266151 LYRTZDBQCDWDDV-UHFFFAOYSA-N 321.380 4.508 0 40 DJAB CCCCc1ccc(NC(=O)CCCOc2ccccc2)cc1 5597383 UQIRVSBPCYRJNE-UHFFFAOYSA-N 311.425 4.827 0 40 DJAB CCCc1nc2sc3c(=S)nc[nH]c3c2c2c1CCCC2 5822853 XTLDKDBOQRDKAA-UHFFFAOYSA-N 315.467 4.733 0 40 DJAB CC[C@@H](C)c1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O 5922750 RTNVDKBRTXEWQE-CYBMUJFWSA-N 323.440 4.937 0 40 DJAB in-vitro Cc1cccc(-c2nc(SCc3ccccc3Cl)n[nH]2)c1 6207388 QQUWHUKHFYOSEL-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB CCOc1ccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 8324118 IYZDIAUSQHKJMJ-OQNUJHGRSA-N 313.485 4.780 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1c(C)c(C)nc2ccccc12 8614495 LMBJBSQUZYXCRZ-OAHLLOKOSA-N 313.489 4.774 0 40 DJAB O=C(Nc1ccc2c(c1)CCC2)c1cc2c(F)cccc2s1 12590687 PXRWMRYILNRDQY-UHFFFAOYSA-N 311.381 4.781 0 40 DJAB Cc1ccc(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)cc1C 13930874 NZRLRPPGCPEPBI-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB Cc1cccc(NC(=O)N(C)[C@@H](C)c2ccc(F)cc2)c1C 40095292 IZTUNEKPTALKML-AWEZNQCLSA-N 300.377 4.667 0 40 DJAB Cc1ccc(Cl)cc1C(=O)c1ccccc1Br 95916557 DYPXZFTUXSBYMQ-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2F)cc1 222905541 YPBQGZUQKUCLHD-LLVKDONJSA-N 305.780 4.533 0 40 DJAB CCCCc1ccc(NC(=O)Cc2cccc(Cl)c2)cc1 224062471 WSLHDZYTRJSUBG-UHFFFAOYSA-N 301.817 4.864 0 40 DJAB CCOc1ccc(C(=O)Nc2ccccc2SCC)cc1C 224346968 SVYPHNQZNYKRKJ-UHFFFAOYSA-N 315.438 4.758 0 40 DJAB CCC1(CC)C[C@@H](NC(=O)c2ccc(C)cc2)c2ccccc2O1 224506957 XVZFWZQTNPMAQX-GOSISDBHSA-N 323.436 4.807 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc3c(c2)CCCC3)c1 225631573 SQUJQZNERRGSJG-MRXNPFEDSA-N 307.437 4.673 0 40 DJAB Brc1ccc2nccc(OC3CCCCC3)c2c1 685937901 ZYVPCOWBCOIAMW-UHFFFAOYSA-N 306.203 4.709 0 40 DJAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 505749 WDAVQYXVBUVMPN-ZDUSSCGKSA-N 317.816 4.871 0 40 DJAB C[C@H]1CCc2nc(NC(=O)c3cccc4ccccc34)sc2C1 567746 ACOVUIQAKZIUBZ-LBPRGKRZSA-N 322.433 4.673 0 40 DJAB O=C(Cc1nc2ccccc2s1)Nc1ccc2ccccc2c1 1614027 FQSIQRRRYAZXPZ-UHFFFAOYSA-N 318.401 4.631 0 40 DJAB O=C(O)CC1(c2ccc(Cl)cc2)C2CC3CC(C2)CC1C3 5252877 LZKWXNMCVNQXEH-UHFFFAOYSA-N 304.817 4.509 0 40 DJAB Cn1cc(NC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21 5265832 WDMHHJAABFDKJU-UHFFFAOYSA-N 317.751 4.615 0 40 DJAB CCCCCCn1c(O)c(-c2ccccc2)c(=O)c2ccccc21 5735029 BZUWFJRFUOLMAP-UHFFFAOYSA-N 321.420 4.954 0 40 DJAB CCc1ccc2c(CNc3cc(C)ccc3C)cc(=O)oc2c1 6820878 AWZHGEDJXBFWHI-UHFFFAOYSA-N 307.393 4.584 0 40 DJAB C[C@H]1c2ccsc2CCN1C(=O)Nc1cccc(Cl)c1 17743171 NLEUIHOBTSWRTR-JTQLQIEISA-N 306.818 4.553 0 40 DJAB CCSc1ccccc1NC(=O)/C=C/c1ccc(F)cc1 20450892 GCVOJGYEHANUAK-FMIVXFBMSA-N 301.386 4.590 0 40 DJAB Cc1cc(C)c(C)c(CN2C(=O)C[C@H](C)Nc3ccccc32)c1C 21793486 NJBNGKAQZHMGNB-HNNXBMFYSA-N 322.452 4.658 0 40 DJAB CSc1ccc(Cl)c(C(=O)Nc2c(C)cc(C)nc2C)c1 48354708 RUKQWOCUEBGWBE-UHFFFAOYSA-N 320.845 4.634 0 40 DJAB Cc1ccc([C@H](C)NC(=O)Nc2ccc(Cl)cc2)c(C)c1 59186536 FYRKULCLXIOVQM-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB Cc1nc(-c2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2)cs1 64677369 DLCOHDANEHPGDY-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Cc1c2c(=O)oc(-c3ccccc3)cc2c(-c2ccccc2)n1C 67340089 SSPSWONFEHEZFU-UHFFFAOYSA-N 315.372 4.774 0 40 DJAB CCc1ccccc1NC(=S)Nc1cccc(Cl)c1F 71760622 OPZRRNCYCSUYCD-UHFFFAOYSA-N 308.809 4.850 0 40 DJAB C[C@@H]1CCCC[C@@H]1NC(=O)C12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2 102443126 UQEGAUNWLNQPQJ-HMPRHVJMSA-N 303.490 4.678 0 40 DJAB CC1(C)[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@@H]1C=C(Cl)Cl 41386 ITQQXEQFJGRRTC-CMPLNLGQSA-N 318.631 4.870 0 40 DJAB C[C@@H]1CCc2c(sc3ncnc(SCc4ccco4)c23)C1 87240 QKAXUAWQJUIOTH-SNVBAGLBSA-N 316.451 4.701 0 40 DJAB O=C(Nc1nc2c(ccc3ccccc32)s1)C1CCCCC1 327747 SLRMGJWLIFXNMD-UHFFFAOYSA-N 310.422 4.968 0 40 DJAB CCc1ccc(O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 371581 JLDXUEIBQINAKP-HNNXBMFYSA-N 319.404 4.808 0 40 DJAB CCCN(CCC)C(=O)c1c(-c2ccccc2Cl)noc1C 536255 ZCFZUWYERLRTCE-UHFFFAOYSA-N 320.820 4.566 0 40 DJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1sccc1C 2644492 BIFCIANSOFZQDA-UHFFFAOYSA-N 303.427 4.615 0 40 DJAB O=C(Nc1ccc(OC(F)F)cc1)c1ccc2ccccc2c1 2651979 XFHJWWYLYWMITP-UHFFFAOYSA-N 313.303 4.694 0 40 DJAB Fc1ccc(Nc2ncnc3sc4c(c23)CCCCC4)cc1 3442517 TUVZMQFERRDFQG-UHFFFAOYSA-N 313.401 4.843 0 40 DJAB Cc1ccc(NC(=O)CSc2ccc(F)cc2)cc1Cl 3492388 NFXIYNBDDIYMTB-UHFFFAOYSA-N 309.793 4.518 0 40 DJAB Cc1c(Cl)cccc1NC(=O)CCc1c[nH]c2ccccc12 3608269 LPPDLDXFZLGPRY-UHFFFAOYSA-N 312.800 4.701 0 40 DJAB C/C=C\C(=O)N1c2ccccc2C[C@@H]1c1c(C)[nH]c2ccccc12 4982861 SQZKHGHFIOLGIP-LBESIHQVSA-N 316.404 4.683 0 40 DJAB Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2F)o1 8189793 GLBDMCTVECVKOM-UHFFFAOYSA-N 313.303 4.786 0 40 DJAB CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)Nc2ccccc21 12357124 NQGCSIXBBJNDPX-MRXNPFEDSA-N 310.397 4.595 0 40 DJAB Cc1cc(C)cc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)c1 12873246 NFEDUKRUMOBHBL-CQSZACIVSA-N 324.449 4.746 0 40 DJAB FC(F)(F)c1ccc([C@@H]2SCc3nc4ccccc4n32)cc1 13220183 MYYGTKQABBLHEM-HNNXBMFYSA-N 320.339 4.849 0 40 DJAB Brc1csc(CN[C@@H]2CCCc3ccccc32)c1 20306053 OWEIENIRYIYPDE-OAHLLOKOSA-N 322.271 4.678 0 40 DJAB CSc1cccc(NC(=O)[C@@H](C)SCc2ccccc2)c1 22904332 PMZZUQWKQVFTGK-CYBMUJFWSA-N 317.479 4.669 0 40 DJAB COc1ccccc1-c1cc(COc2cccc(Cl)c2)on1 25058838 AXYVRTDQKGEWOJ-UHFFFAOYSA-N 315.756 4.583 0 40 DJAB O=C(Nc1cc(Cl)ccc1F)N1CC[C@@H]2CCCC[C@H]2C1 40103863 CSVBZOFXYSFTTA-RYUDHWBXSA-N 310.800 4.523 0 40 DJAB CSc1cccc(NC(=S)Nc2ccc(F)cc2C)c1 71761141 CIKRUGDDWQOMRA-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB CCSc1ccccc1C(=O)N[C@H](C)c1ccc(C)cc1C 113958394 VHDUNAVOFITAAY-OAHLLOKOSA-N 313.466 4.906 0 40 DJAB CCC(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 197195075 IIWQJQRZWARJJJ-UHFFFAOYSA-N 309.409 4.564 0 40 DJAB O=C(NCC1=CCCCC1)c1cc2c(ccc3ccccc32)o1 224019182 QIIIIRPELXVKJR-UHFFFAOYSA-N 305.377 4.816 0 40 DJAB CCOc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1C 225504544 OTWUOQFXNXDOFM-UHFFFAOYSA-N 323.436 4.844 0 40 DJAB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(O[C@H](C)CC)cc1 225687677 MJTVYQQRYFCCEG-DNVCBOLYSA-N 321.461 4.644 0 40 DJAB Clc1ccc(SCc2nc3ccccn3c2Cl)cc1 151943 OCIIWVFMUZAUGK-UHFFFAOYSA-N 309.221 4.933 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 357350 ZQLBUJQGMJZHDD-NSHDSACASA-N 324.207 4.708 0 40 DJAB Cc1cccc(C)c1OCC(=O)Nc1cc(Cl)ccc1Cl 361026 IDQQTOCYHFZNSM-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CC[C@@H](c1ccc(OC)cc1)[C@H](C(C)=O)c1ccc(OC)cc1 1724561 MPQKSSUCTJHMMC-VQTJNVASSA-N 312.409 4.570 0 40 DJAB Cc1ccc(OCCCSCc2nc3ccccc3[nH]2)cc1 2699514 ARGUETCEIHSZQJ-UHFFFAOYSA-N 312.438 4.574 0 40 DJAB O=C(O)c1cccc(CSc2ccc(Cl)cc2Cl)c1 3445992 IVIUREYWLIBJBY-UHFFFAOYSA-N 313.205 4.984 0 40 DJAB CN(CCc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1 3833916 GUGDCCVSXAWRRC-UHFFFAOYSA-N 315.416 4.668 0 40 DJAB CC(=O)N1c2cc(C)ccc2[C@@](C)(c2ccccc2)CC1(C)C 4737127 ADELZKGDLKHXIV-OAQYLSRUSA-N 307.437 4.836 0 40 DJAB CCn1cc(NC(=O)Nc2cc(F)ccc2F)c2ccccc21 5266170 JUADBXDNGFUPJJ-UHFFFAOYSA-N 315.323 4.583 0 40 DJAB CCNC(=O)C[C@H](c1ccc(Cl)cc1)c1ccccc1Cl 5573695 QKNUQUWHGLRCFY-OAHLLOKOSA-N 322.235 4.652 0 40 DJAB N=C1NC(c2ccc(Cl)cc2)=C[C@H](c2ccc(F)cc2)S1 5945051 LLDYQVNFVDGWMZ-OAHLLOKOSA-N 318.804 4.832 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2)cc1Cl 7557530 RAZJFXDFIVIVLY-LBPRGKRZSA-N 304.846 4.696 0 40 DJAB CCC[C@@H](C(=O)Nc1nc2ccccc2s1)c1ccccc1 7767034 YVHXGVZYAHDEFJ-CQSZACIVSA-N 310.422 4.819 0 40 DJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccccc2C(C)C)c1 8495019 PQWGIIDCUWZIQT-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB O=C(N[C@@H]1CCc2ccccc21)c1ccccc1-c1ccccc1 10960341 QXZZLIXQRISKFC-OAQYLSRUSA-N 313.400 4.771 0 40 DJAB Cc1ccccc1O[C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 13993658 CZGNXVWRRDUJPQ-LLVKDONJSA-N 324.207 4.708 0 40 DJAB C[C@H]1c2ccsc2CCN1C(=O)c1cc2ccccc2s1 30549465 BEJIWRPAZUJNDO-NSHDSACASA-N 313.447 4.722 0 40 DJAB Cc1ccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(C)c1 32125341 PXGGAAQQESPGFE-SIHNGCNOSA-N 311.469 4.638 0 40 DJAB CN(c1ccccc1)c1ccccc1NC(=O)Cc1cccs1 40114459 CCHWDRIIFHNEDO-UHFFFAOYSA-N 322.433 4.697 0 40 DJAB CC(=O)c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1 51354210 HMXKAUKJAYQBJA-UHFFFAOYSA-N 322.286 4.552 0 40 DJAB CSc1cccc(NC(=S)Nc2ccc3c(c2)CCC3)c1 53515315 DWVUWAYJSXNFQE-UHFFFAOYSA-N 314.479 4.706 0 40 DJAB Clc1ccc([C@@H](NCc2cscn2)c2ccsc2)cc1 67253617 UOYMAYQNBOJVNS-OAHLLOKOSA-N 320.870 4.737 0 40 DJAB Cc1ccc([C@@H](O)CN[C@H](C)c2cccc3ccccc23)cc1 84148696 KJWJDCRLJXHVJK-IERDGZPVSA-N 305.421 4.532 0 40 DJAB Clc1cc(Br)ccc1N1CCc2ccccc21 95915852 FMCGOGYHVUEYDH-UHFFFAOYSA-N 308.606 4.797 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)Cc2ccc(Cl)cc2F)cc1C 225345649 JMPXUUQCWKNHCW-CYBMUJFWSA-N 319.807 4.516 0 40 DJAB CC[C@@]1(C)Nc2ccccc2C(=O)N1c1ccc(C)c(Cl)c1 506998 LPHLLKYLRFMLEH-SFHVURJKSA-N 314.816 4.847 0 40 DJAB O=C(Oc1ccccc1)N1[C@H]2CC[C@@H]1C=C(c1ccccc1)C2 1582205 WPQOQSWPWMWHQZ-MSOLQXFVSA-N 305.377 4.506 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c1 5559862 KXIJIBZWSSOZRE-NSHDSACASA-N 324.207 4.708 0 40 DJAB COc1ccccc1NC(=O)[C@H](c1ccc(Cl)cc1)C(C)C 7609906 STOKBTRBIBUOFL-KRWDZBQOSA-N 317.816 4.727 0 40 DJAB CCc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)cc1 7995918 GRTMFTRCPSAIGV-UHFFFAOYSA-N 322.433 4.933 0 40 DJAB Cc1c(NC(=O)C(C)(C)C)cccc1-c1nc2ccccc2o1 9141158 CWIDIIUIGYRFQV-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB Oc1ccc(CNc2cc(Cl)cc(Cl)c2)c2cccnc12 11667589 WJMJXTPQYQXLLZ-UHFFFAOYSA-N 319.191 4.859 0 40 DJAB CC[C@H](C(=O)Nc1cccc(OC(F)(F)F)c1)c1ccccc1 12876507 REJUKDMQQUKKCO-HNNXBMFYSA-N 323.314 4.718 0 40 DJAB Cc1ccc(F)cc1NC(=S)Nc1cc(Cl)ccc1C 13840393 DNVXSCUXFAMFSP-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CC(C)[C@@H](C)NC(=O)c1cc2sc3ccccc3c2s1 14092808 FRWAZMUTDUORND-SNVBAGLBSA-N 303.452 4.890 0 40 DJAB Cc1ccc([C@@H]2CC(=O)c3c(-c4ccccc4)ccnc3C2)cc1 14163994 LCIHEGACJWESRT-SFHVURJKSA-N 313.400 4.970 0 40 DJAB O=C(Nc1c(Cl)cccc1Cl)c1ccc(F)cc1F 16032371 LRHUFGFVVNZDSA-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCCC(=O)Nc1ccc(-c2csc(-c3ccncc3)n2)cc1 23623461 UCFGPBKYQCKCAU-UHFFFAOYSA-N 323.421 4.611 0 40 DJAB Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc1C 24004174 LJCKDVBTUVZDET-UHFFFAOYSA-N 315.316 4.516 0 40 DJAB CN(Cc1coc(-c2cccs2)n1)[C@H]1CCCc2ccccc21 27906157 TWPAWADMIKFICK-KRWDZBQOSA-N 324.449 4.913 0 40 DJAB Fc1ccccc1CN(Cc1nc2ccccc2s1)C1CC1 39992447 NIGADEXYVJNPIN-UHFFFAOYSA-N 312.413 4.600 0 40 DJAB O=Cc1ccc(OCc2ccc(OCc3ccccc3)cc2)cc1 59494383 JYYIQZAJIGQRLX-UHFFFAOYSA-N 318.372 4.657 0 40 DJAB O=C(Nc1ccccn1)N1CCC[C@H]1c1cccc2ccccc12 67540898 DJTUWNXLDUHIQD-SFHVURJKSA-N 317.392 4.604 0 40 DJAB O=C(c1cccc(-c2cc(F)c(F)c(F)c2)c1)C(F)(F)F 95728914 CIWRPRQYUHNTMX-UHFFFAOYSA-N 304.189 4.516 0 40 DJAB CC(C)(C)Oc1ccc(C(=O)c2cccc(F)c2Cl)cc1 95916089 NUXUEHJCTSQVHT-UHFFFAOYSA-N 306.764 4.887 0 40 DJAB Cc1c(C(=O)O)c2ccccc2n1Cc1cccc2ccccc12 216947595 NEXYLLLZNZPGOI-UHFFFAOYSA-N 315.372 4.849 0 40 DJAB Cc1cc(C)cc(O[C@H](Cc2cccc3ccccc23)C(=O)O)c1 225048448 SLGZEPNVCFFBAM-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB Cc1cc(-n2cccc2)cc(-c2nc3cc(Cl)ccc3o2)c1O 226281777 SBFFQATXDJWYPO-UHFFFAOYSA-N 324.767 4.953 0 40 DJAB Cc1cc(=O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 984131 RBPIVFRIXGLFMS-UHFFFAOYSA-N 318.203 4.665 0 40 DJAB Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2F)cc(C)c1Cl 2761446 IQNCGZBIWAOPCF-LBPRGKRZSA-N 321.779 4.502 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1Cl 3549053 MGDQOFJMIPVVSJ-NSHDSACASA-N 324.207 4.708 0 40 DJAB COC(=O)CCCCCCCC[C@@]1(C)C=CC([C@@H](C)O)=CC1 4778153 RXXXGBJMULMZIX-APWZRJJASA-N 308.462 4.554 0 40 DJAB O=C(Cc1ccc(F)cc1)Nc1ccccc1-c1ccccc1 5902924 HBIGCNHLXVFDIK-UHFFFAOYSA-N 305.352 4.674 0 40 DJAB Cc1cccc(OCc2ccc(C(=O)Nc3ccccc3)cc2)c1 11229511 FJSWPYFHUJBBNF-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)c(C)c1 13689029 FFXQHJBPGDPQAM-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CSc1ccc(NC(=O)c2sccc2-n2cccc2)cc1 25152561 WVYLJLNVRMCAKZ-UHFFFAOYSA-N 314.435 4.513 0 40 DJAB CSC1=N/C(=C2\N=C(SC)c3ccccc32)c2ccccc21 33304720 RFCHQPMVHAERLH-NXVVXOECSA-N 322.458 4.759 0 40 DJAB O=C(Nc1cc(F)ccc1F)Nc1ccccc1C(F)(F)F 51354222 JDGUDEKOMBSFQX-UHFFFAOYSA-N 316.229 4.628 0 40 DJAB C[C@H](Cc1cccc(F)c1)C(=O)N(C)c1ccc2ccccc2c1 66016087 YSLBLPYHEAOIAK-OAHLLOKOSA-N 321.395 4.821 0 40 DJAB Cc1ccncc1Nc1nc(-c2csc(C)c2C)cs1 96124453 VNTPWYVUUACSKT-UHFFFAOYSA-N 301.440 4.935 0 40 DJAB CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21 145584148 JEQDUPLREMIUDB-JTJHWIPRSA-N 312.453 4.901 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)NC1CCCCCCC1 222961580 JEPFEMHRCLHNNW-SFHVURJKSA-N 317.473 4.690 0 40 DJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCC1CCCCC1 223392336 NXZLJQLZGPYNQF-GFCCVEGCSA-N 311.878 4.517 0 40 DJAB O=C(O)c1ccccc1-c1ccc(CNC2CCCCCC2)cc1 257251490 JQZBNSGJAYDHJI-UHFFFAOYSA-N 323.436 4.864 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 260492784 UYGGMNNTDHZALQ-YXAMBPQSSA-N 323.889 4.516 0 40 DJAB Cc1ccc(-c2nc3scc(-c4ccccc4)c3c(=O)o2)cc1 150404 JXTWRVVREMWLEO-UHFFFAOYSA-N 319.385 4.892 0 40 DJAB O=C(Nc1cc(Cl)c(O)c(Cl)c1Cl)c1ccccc1 3077172 XHFPPUNUWWWPRK-UHFFFAOYSA-N 316.571 4.605 0 40 DJAB O=C(Cc1ccccc1F)Nc1ccccc1Cc1ccccc1 3430468 BJNYGMMEMOZNQL-UHFFFAOYSA-N 319.379 4.598 0 40 DJAB Clc1ccc(-c2cc(CN3CCCCC3)no2)cc1Cl 5749651 MIMHMLBEMDVDSD-UHFFFAOYSA-N 311.212 4.634 0 40 DJAB O=C(Nc1cccc(Cl)c1)Nc1ccccc1N1CCCC1 6719262 UYZLLBUNSULAOD-UHFFFAOYSA-N 315.804 4.584 0 40 DJAB CC(=O)Nc1ccc(-c2nc(Cc3ccccc3)sc2C)cc1 8042421 FNIZQLZNPWCCMS-UHFFFAOYSA-N 322.433 4.668 0 40 DJAB Cc1ccc(NC(=O)N2CC[C@H](C)Sc3ccccc32)cc1 8327597 AUUKYIMXRZILPD-AWEZNQCLSA-N 312.438 4.918 0 40 DJAB Cc1c(C)c(C)c(COC(=O)c2ccccc2N[N+]#N)c(C)c1C 15022569 AQZHCBQFFNTPOP-UHFFFAOYSA-O 324.404 4.766 0 40 DJAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccccc1 20495260 BZMYIZSZVKTYOL-QGZVFWFLSA-N 301.817 4.857 0 40 DJAB c1csc(COc2ccc(CNC3CCCCC3)cc2)c1 22073966 CMGKEZPEWXRHNW-UHFFFAOYSA-N 301.455 4.749 0 40 DJAB CC(C)c1ccccc1NC(=O)Cc1cccc2cccnc12 40025767 INAYBHDGWPZRGE-UHFFFAOYSA-N 304.393 4.539 0 40 DJAB COc1ccc2c(ccn2-c2cc(Br)ccc2F)c1 95915659 QRKPDKNFLZEWRB-UHFFFAOYSA-N 320.161 4.541 0 40 DJAB Cc1cccc2c(N3CCCCC[C@H]3c3ccco3)ncnc12 97163721 JXETUFIOHCAWNG-INIZCTEOSA-N 307.397 4.653 0 40 DJAB O=C(NCc1ccccc1)c1cc2c(ccc3ccccc32)o1 113940344 JTHTWFUOQJNNFD-UHFFFAOYSA-N 301.345 4.516 0 40 DJAB CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3CC(=O)[C@@H]12 118926613 QOCYJGQGABYJGC-GRYBFCOXSA-N 316.485 4.803 0 40 DJAB CSCCC(=O)c1ccc(OCc2ccccc2)cc1C 382710425 XRGNURDIFOEGKI-UHFFFAOYSA-N 300.423 4.510 0 40 DJAB Cc1csc(NC(=O)c2ccc(-c3ccccc3Cl)o2)n1 543558 XIILWUZWGNVOLE-UHFFFAOYSA-N 318.785 4.617 0 40 DJAB Cc1ccccc1NC(=O)c1c(Cl)nc(C)c(Cl)c1C 1079416 LXPYJBYTCPQXHW-UHFFFAOYSA-N 309.196 4.566 0 40 DJAB O[C@@H](c1ccccc1)[C@H](c1ccc(Cl)cc1)N1CCCCC1 1594045 XJMZJRWEOUFEJY-OALUTQOASA-N 315.844 4.601 0 40 DJAB Cc1nc(Nc2cc(F)ccc2F)c2c3c(sc2n1)CCC3 3418600 BBDOETVIRKZITQ-UHFFFAOYSA-N 317.364 4.510 0 40 DJAB Cc1nc2ccc(NC(=O)c3ccc4c(c3)CCCC4)cc2s1 4088331 GXKOKLQKYVOUSP-UHFFFAOYSA-N 322.433 4.736 0 40 DJAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1ccccc1 7792995 ASJCQDJSOCRMII-UHFFFAOYSA-N 320.417 4.551 0 40 DJAB Cc1ccc(OCc2cccc3cccnc23)c2c1[C@H](C)CC2=O 25823495 SGSMMKCVPWTTAU-CQSZACIVSA-N 317.388 4.812 0 40 DJAB CC(C)(C)[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccccc1 36392592 UIGWMFDYVHCBDI-INIZCTEOSA-N 300.377 4.735 0 40 DJAB COc1ccc(Cl)cc1C(=O)c1cc(Cl)ccc1Cl 36961837 RXZSBIOMVLSQRI-UHFFFAOYSA-N 315.583 4.886 0 40 DJAB C[C@@H](Oc1ccc(F)cc1Cl)c1nnc(-c2ccccc2)o1 72271007 JHTRAPYYSBSACD-SNVBAGLBSA-N 318.735 4.669 0 40 DJAB COc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1C 225199725 YWWFXTPRORTUMV-UHFFFAOYSA-N 317.388 4.508 0 40 DJAB Cc1sc2ncnc(Oc3cccc4cccnc34)c2c1C 38140 PIELPEGBZWUVKF-UHFFFAOYSA-N 307.378 4.649 0 40 DJAB Cc1c(-c2ccc(Br)cc2)c(=O)oc2ccccc12 57943 DVTCIAWPGXYKMU-UHFFFAOYSA-N 315.166 4.531 0 40 DJAB biogenic,in-vitro COc1ccc(-c2nc3ccc(C)cn3c2NC2CCCC2)cc1 417892 SNBXXGFEBCHFHG-UHFFFAOYSA-N 321.424 4.673 0 40 DJAB CC(C)(C)c1ccc(Cn2c(-c3ccccc3)cccc2=O)cc1 1737764 VGBCMDNZHWLFBC-UHFFFAOYSA-N 317.432 4.861 0 40 DJAB Cc1ccc(C(C)C)cc1OCC(=O)Nc1cccc(C)c1C 8388702 LDRMGRNJOCEOEY-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB CC(C)CC[C@@H](C)NC(=O)c1ccc(C2SCCS2)cc1 9337508 YEJVXOXBOIVCGX-CYBMUJFWSA-N 323.527 4.720 0 40 DJAB Cc1c(Cl)cccc1NC(=S)Nc1ccc(N(C)C)cc1 13798729 GODBDHYZOWMQBJ-UHFFFAOYSA-N 319.861 4.523 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c1C 20492931 BZQKEGGAWWTFRF-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB O=C(Nc1ccccc1O)c1ccc(-c2ccc(F)cc2)s1 22024246 BNKBNHLBLBYUTC-UHFFFAOYSA-N 313.353 4.512 0 40 DJAB O=C(CSc1cccc2ccccc12)Nc1ccc(F)cc1 32691784 SRULXVUKJKYGLG-UHFFFAOYSA-N 311.381 4.710 0 40 DJAB CCCOc1ccc(C(=O)CCCCCCC(=O)OCC)cc1 43214340 WMQXIFLBIJULEQ-UHFFFAOYSA-N 320.429 4.562 0 40 DJAB CCc1ccc(NC(=O)Nc2ccc(OC)c(Cl)c2)cc1 44844899 CPXGKSTUQOYGGN-UHFFFAOYSA-N 304.777 4.555 0 40 DJAB Cc1nc2cc(-c3ccc(-c4ccccc4)cc3)sc2c(=O)[nH]1 75120272 WGDOEPIMXDGWIJ-UHFFFAOYSA-N 318.401 4.627 0 40 DJAB Cc1ncsc1[C@H](C)N[C@H]1CCC(C)(C)c2ccccc21 89516926 WWIMZWBKGWBTBC-BBRMVZONSA-N 300.471 4.915 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccc(Cl)cc2)C1 100984458 HQDQNRDTCIHVSE-WMLDXEAASA-N 306.837 4.773 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2c(C)cccc2C)cc1 113969748 GCRIVHGJKOOBRV-SFHVURJKSA-N 311.425 4.662 0 40 DJAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C 504152867 BEMDNVDKNPNGEB-PXMXHLMUSA-N 314.469 4.724 0 40 DJAB biogenic c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)cc1 119346 AZNLVBWSZDPKAA-UHFFFAOYSA-N 301.349 4.502 0 40 DJAB in-vitro CN(C)Cc1ccccc1Sc1ccccc1Br 346501 IPHZDYNMAHVCMZ-UHFFFAOYSA-N 322.271 4.662 0 40 DJAB COc1ccc(OC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 363604 QFGMDYURARJDBI-HNNXBMFYSA-N 312.409 4.603 0 40 DJAB Clc1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1 524052 XKGBQAAPOZZVOY-UHFFFAOYSA-N 318.833 4.554 0 40 DJAB CCc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1 6331813 KXJXXDPHBANJLP-UHFFFAOYSA-N 316.813 4.764 0 40 DJAB Cc1ccccc1NC(=O)C1[C@H]2CCC[C@@H]1C2c1ccccc1 13151941 HKAPEJUHOSORBY-FWYSVENZSA-N 305.421 4.763 0 40 DJAB CC(C)c1ccc([C@@H]2NC(=O)NC3=C2CCc2ccccc23)cc1 16972934 ZGEPBEZNBKLBQM-IBGZPJMESA-N 318.420 4.521 0 40 DJAB CN(C(=O)c1cc2ccccc2o1)[C@@H]1CCCc2ccccc21 23151665 YHMYFWVDGJYSCD-QGZVFWFLSA-N 305.377 4.582 0 40 DJAB Cc1c(C(=O)N(C)C2CCC(C)CC2)oc2c(F)cccc12 25627044 JMDAXNLOPXUVNQ-UHFFFAOYSA-N 303.377 4.531 0 40 DJAB O=C1Nc2ccccc2CC[C@@H]1Sc1ccc2ccccc2c1 32102190 WWWNYWWOTTUKBU-IBGZPJMESA-N 319.429 4.885 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)cc1F 44194853 GZHZPPGXMGZNQJ-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB c1ccc(-c2cnc(CN(CC3CC3)C3CCCCC3)o2)cc1 60563746 UPOWHIQBHJQNLZ-UHFFFAOYSA-N 310.441 4.886 0 40 DJAB Cc1cc(SC(C)(C)C)ccc1NC(=O)N(C)CC1CC1 95948075 RWXXGUTUKQRJHL-UHFFFAOYSA-N 306.475 4.759 0 40 DJAB Clc1cc(CN2CCC[C@H]2c2ccc[nH]2)c2ccccc2n1 97163120 URDHCTDLMOSPRS-KRWDZBQOSA-N 311.816 4.553 0 40 DJAB CCCCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21 100710396 HCJIEHCGUMIKFG-UHFFFAOYSA-N 321.420 4.954 0 40 DJAB COc1cccc2cc(C(=O)Nc3ccc(C(C)C)cc3)oc12 113942020 ZKNQFZAXXJDWNV-UHFFFAOYSA-N 309.365 4.817 0 40 DJAB CC(C)Oc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1 225630750 UQBISDWHYHICGQ-UHFFFAOYSA-N 309.409 4.605 0 40 DJAB CCn1cc(/C=C2\Sc3ccccc3NC2=O)c2ccccc21 409094245 CQPZPYRSAZEZMO-WQRHYEAKSA-N 320.417 4.747 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1 485411 IZWDVABSAAJGHI-UHFFFAOYSA-N 307.324 4.870 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1cc2c(s1)CC[C@@H](C)C2 2656867 OKMXJZQKHHQUBS-SNVBAGLBSA-N 303.402 4.573 0 40 DJAB O=C(Nc1cc(F)ccc1F)C1(c2ccc(F)cc2)CCCC1 3256445 BTWCSEOVDBYCPA-UHFFFAOYSA-N 319.326 4.554 0 40 DJAB O=C(OCc1c(Cl)cccc1Cl)c1c[nH]c2ccccc12 5090425 UJIFSQNKKDTNJG-UHFFFAOYSA-N 320.175 4.832 0 40 DJAB CSc1ccc2nc(NC(=O)c3ccc(C)cc3)sc2c1 5299080 ZYGVVGKRKBAVAC-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB O=C(C/C=C/C=C(Cl)Cl)c1ccc(Br)cc1 5569380 NDFBUORUOVUDII-OWOJBTEDSA-N 320.013 4.897 0 40 DJAB Cc1ccc(NC(=O)c2cc(C(C)C)nc3ccccc23)cc1 6550828 BPVZJNYTABEPJH-UHFFFAOYSA-N 304.393 4.919 0 40 DJAB C[C@@H](NC(=O)c1ccc(-c2ccccc2F)o1)c1ccccc1 6824278 JEZHBMIUALIBFH-CYBMUJFWSA-N 309.340 4.577 0 40 DJAB Cn1c(SCc2cc(-c3ccccc3)no2)nc2ccccc21 12547339 MBOYAJBQNWTWTH-UHFFFAOYSA-N 321.405 4.521 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(-c3nccs3)cc2)c(C)c1 17589545 PRYWTZBMBLXZHP-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1ccnc(Nc2nc(-c3cccc(Cl)c3)cs2)c1 21364351 FBPFYTDGOXRZFL-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1OC 21794047 YZUQTBBGHJYEJX-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB Cc1[nH]c2ccc(C(=O)N3CCC[C@H]3c3ccccc3)cc2c1C 22766288 SQQRREDFAAQKAZ-FQEVSTJZSA-N 318.420 4.762 0 40 DJAB Cc1c(Cl)cccc1NC(=O)N(C)[C@H]1CCc2ccccc21 40096526 SGRPUJSBTMAWOR-KRWDZBQOSA-N 314.816 4.800 0 40 DJAB O=C(c1ccc(Cl)c(Cl)c1)c1cnc2ccccc2c1 45028968 OLYHMWFGDCFOKF-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB Cc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1N 57340399 WLYYAORVERXYTC-UHFFFAOYSA-N 310.784 4.636 0 40 DJAB Cc1cc(N[C@H](C)c2ccc(Cl)cc2)nc(-c2ccncc2)n1 60217835 LLQAKYBKJTXYOQ-CYBMUJFWSA-N 324.815 4.674 0 40 DJAB C[C@@H](N[C@@H](CCCO)c1ccccc1)c1cc2ccccc2o1 95968367 KZJVIKMLZDLTAL-QAPCUYQASA-N 309.409 4.597 0 40 DJAB Cc1ccccc1[C@H]1OC2=Nc3cc(Cl)ccc3NC2=C1O 103930723 UHBDJWCFXXISSV-MRXNPFEDSA-N 312.756 4.645 0 40 DJAB CCc1ccc(CC(=O)Nc2ccc(OC3CCCC3)cc2)cc1 224472983 VEEXUFUUVJUVFJ-UHFFFAOYSA-N 323.436 4.752 0 40 DJAB Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1 359179 QHXMYMPUHFVKET-UHFFFAOYSA-N 319.191 4.829 0 40 DJAB Cc1ccc2c(Cl)c(C(=O)Nc3nccs3)sc2c1 368889 FWJUXAWPIUUCOR-UHFFFAOYSA-N 308.815 4.572 0 40 DJAB CC[C@H](C)OC(=O)Nc1cc(NC(=O)O[C@H](C)CC)ccc1C 1595193 KEURTXLOYIIITI-OLZOCXBDSA-N 322.405 4.689 0 40 DJAB FC(F)(F)Oc1ccc2nc(C(F)(F)F)cc(Cl)c2c1 2380515 UXLVWJGHJDXMKP-UHFFFAOYSA-N 315.600 4.806 0 40 DJAB CCN(C(=O)CSc1ccc(Cl)cc1)C1CCCCC1 3237460 QNRPXORUCXPIMD-UHFFFAOYSA-N 311.878 4.613 0 40 DJAB Cc1cc(C)n(CCc2nc(-c3cc4ccccc4o3)cs2)n1 3254130 NGYAZMGKDHWXCI-UHFFFAOYSA-N 323.421 4.612 0 40 DJAB CC(C)[C@@H]1CC[C@H]2[C@H](CC[C@H]3[C@](C)(C(N)=O)CCC[C@]23C)C1 5081034 CFTWIXKXWOXQRQ-WGEZERDCSA-N 305.506 4.767 0 40 DJAB c1cc[n+](CCCCn2c3ccccc3c3ccccc32)cc1 5521145 VPAUFMBEUVTOMD-UHFFFAOYSA-N 301.413 4.562 0 40 DJAB Cc1cc(F)ccc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 5617687 JIHVRIQLPJYBNT-UHFFFAOYSA-N 321.779 4.584 0 40 DJAB CC(C)[C@@H](C(=O)CCN1CCCCC1)c1ccc(Cl)cc1 5963259 CZUZKESIAYBZFZ-GOSISDBHSA-N 307.865 4.525 0 40 DJAB Cc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1 6215021 YXXBBDROIYYLIZ-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Cc1nc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)O 11803304 NLZGBHXVPVIGFF-UHFFFAOYSA-N 311.362 4.609 0 40 DJAB C[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1cccs1 12784902 JXVHCADOBPOEKO-MRVPVSSYSA-N 300.210 4.546 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(N(C)C)cc2)cc1Cl 13798732 CYTOPMUONBSXCH-UHFFFAOYSA-N 319.861 4.523 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1c(F)cccc1F 14427202 KEAPNZULUWMJSE-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Brc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1 19997624 JBPDRAFTYRKNJB-UHFFFAOYSA-N 320.274 4.508 0 40 DJAB Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1 28712513 XQAJPLCWBVEMOD-BOPFTXTBSA-N 323.417 4.540 0 40 DJAB O=C(N[C@@H](c1cccs1)C1CCCC1)c1ccccc1F 32398348 BKLIJTASZSAWGB-MRXNPFEDSA-N 303.402 4.549 0 40 DJAB Cc1nc(SC2CCCCC2)ccc1[C@@H](N)c1ccccc1 72224889 UQXGYGUKTJVING-IBGZPJMESA-N 312.482 4.863 0 40 DJAB CCOc1ccc(-c2csc(-c3cccc(N)c3)n2)cc1C 85397357 YJYABDNQCHUORA-UHFFFAOYSA-N 310.422 4.766 0 40 DJAB CC1CCN(C(=O)c2ccc(Oc3ccccc3Cl)o2)CC1 96183883 SBJWUPAUNYGPAG-UHFFFAOYSA-N 319.788 4.597 0 40 DJAB CCSc1ccccc1NC(=O)[C@H](CC)Oc1ccccc1 222864413 UORAPWCDEAUCAK-INIZCTEOSA-N 315.438 4.595 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@H](CC)Oc1ccc(C)c(C)c1 224451298 ZEKZMSVFNUZKRB-HKUYNNGSSA-N 319.489 4.793 0 40 DJAB Cc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(N)cc1F 1504250531 ZKGXXJFHAXABTR-UHFFFAOYSA-N 321.220 4.806 0 40 DJAB COc1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 477495 VOINDMULONLDBV-UHFFFAOYSA-N 305.164 4.612 0 40 DJAB CCOc1ccc([C@H]2Nc3ccc(C)cc3-c3cc(C)nn32)cc1 818020 DMRDKSYXLVRDPR-FQEVSTJZSA-N 319.408 4.538 0 40 DJAB CC(=O)N1c2ccc(C)cc2[C@@](C)(c2ccccc2)CC1(C)C 973248 UHWQFJIDBCYRIB-OAQYLSRUSA-N 307.437 4.836 0 40 DJAB O[C@H](Cc1ccc2ccccc2n1)c1cccc(C(F)(F)F)c1 1494994 DGRBZNRHQQJHDE-QGZVFWFLSA-N 317.310 4.530 0 40 DJAB in-vitro CSc1cccc(C(=O)Nc2ccc3c4c(cccc24)CC3)c1 4517531 NPIREWQNXAOWRO-UHFFFAOYSA-N 319.429 4.913 0 40 DJAB Cc1cccc(Nc2nnc(SCc3ccccc3)s2)c1 6651117 CSICEDHYEAOEDY-UHFFFAOYSA-N 313.451 4.882 0 40 DJAB Cc1ccc(-c2nnc([C@@H](C)Nc3cc(C)ccc3C)o2)cc1 12551208 IEDDBJNYIXCEDD-OAHLLOKOSA-N 307.397 4.835 0 40 DJAB COc1ccc(NC(=O)c2ccccc2)cc1Cc1ccccc1 12996444 ZRBIPABPXKLZLV-UHFFFAOYSA-N 317.388 4.538 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1ccccc1OC(C)C 14663986 ARKOOIUDUVXYCF-UHFFFAOYSA-N 303.789 4.688 0 40 DJAB Oc1ccc(-c2csc(-c3cccc(Cl)c3)n2)c(O)c1 25666920 YNDBJEUDDMADLB-UHFFFAOYSA-N 303.770 4.542 0 40 DJAB COC(=O)CCCCCCCCCCOc1ccc(C=O)cc1 35585956 HRWCEPAJIZBVPO-UHFFFAOYSA-N 320.429 4.562 0 40 DJAB O=C(Cc1ccccc1)c1ccc(OCc2ccccc2)cc1 39207230 RWGAOTFKLVZHSR-UHFFFAOYSA-N 302.373 4.691 0 40 DJAB Cc1cc(C)cc(NC(=O)N(C)[C@@H](C)c2ccc(F)c(F)c2)c1 40097775 CWNZDQASRGECKC-ZDUSSCGKSA-N 318.367 4.807 0 40 DJAB c1ccc(CN2CCCC[C@H]2c2cnc3ccccc3c2)cc1 72219592 UUFDQBQRTFCNQB-NRFANRHFSA-N 302.421 4.962 0 40 DJAB Cc1ccc(CCC(=O)Nc2cc(Cl)ccc2C)cc1C 222907048 HXXWBGHIWWVBMQ-UHFFFAOYSA-N 301.817 4.837 0 40 DJAB Cc1ccc(S[C@@H](C)C(=O)NC(C)(C)CC(C)(C)C)cc1 223437917 FBGURKJWEIREOK-AWEZNQCLSA-N 307.503 4.807 0 40 DJAB CCc1ccc([C@H](C)NC(=O)c2ccc(C)cc2Cl)cc1 225007309 KTKICBIENBAAOF-ZDUSSCGKSA-N 301.817 4.702 0 40 DJAB COc1cc(C)c(C(=O)NCCC2=CCCCC2)cc1C(C)C 225658599 NRDORTWCFJGJIT-UHFFFAOYSA-N 315.457 4.747 0 40 DJAB CCCNC(=O)Nc1ccc(CSc2ccccc2)cc1 225771966 FLPCXNJLPVQOHA-UHFFFAOYSA-N 300.427 4.510 0 40 DJAB Fc1cc(Cl)ccc1OCc1cccc(Br)c1 304113521 JDPNMBSJGNOFEZ-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(C[C@H]2CCC[C@H]3CN(C4CCCCC4)C[C@@H]23)nc1 2037977986 DLUVKIWHUSGGOY-LQWHRVPQSA-N 312.501 4.613 0 40 DJAB COc1ccc2c(Cl)c(C(=O)NC3CCCCC3)sc2c1 38569 RIPWAJCBMXIRRW-UHFFFAOYSA-N 323.845 4.626 0 40 DJAB O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 311873 UZTZNFGDNASOPA-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB CCOc1ccc([C@@H]2C(=O)c3ccccc3N[C@@]2(C)CC)cc1 506957 CUITZSNUTQLARM-QUCCMNQESA-N 309.409 4.646 0 40 DJAB Cc1cc(C)c(C(=O)c2ccccc2Br)c(C)c1 1712657 GBBHLKRNXLWUMF-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB CCCCCCOc1ccc(C(=O)NCc2ccccc2)cc1 2190105 RIPRHHDVYPQKJU-UHFFFAOYSA-N 311.425 4.576 0 40 DJAB biogenic Cc1cccc(NC(=O)CSCc2cccc(Cl)c2)c1 5555749 BLUWFEMCIJDTTM-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB CC[C@H](C(=O)OCc1nc2ccccc2s1)c1ccccc1 6224340 PKJMUHTWPUGEDW-AWEZNQCLSA-N 311.406 4.533 0 40 DJAB CCCCC(=O)Nc1nc(-c2ccc(OCC)cc2)c(C)s1 6308482 WIAAUBIYFCLRER-UHFFFAOYSA-N 318.442 4.646 0 40 DJAB COc1ccccc1C(=O)CSc1cc(C)c2ccccc2n1 6831454 MTXGRAGJAAGGSQ-UHFFFAOYSA-N 323.417 4.527 0 40 DJAB C[n+]1c(-c2ccc(Cl)cc2)csc1NCc1ccccc1 6996449 MYLBOFUDMSHXAH-UHFFFAOYSA-O 315.849 4.505 0 40 DJAB Cc1noc(C(C)C)c1C(=O)Nc1ccc(Cl)c(Cl)c1 8728076 PBQFHRSWLMRIRN-UHFFFAOYSA-N 313.184 4.666 0 40 DJAB O=C(Nc1ccc2scnc2c1)c1ccc2ccccc2c1 9472082 MRESIJOTGLTYDG-UHFFFAOYSA-N 304.374 4.702 0 40 DJAB C[C@H](NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccccc1 10372256 YERJIBPRGMXEKS-INIZCTEOSA-N 309.453 4.794 0 40 DJAB C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)n1cnc2ccccc21 31811870 AVMCHXILOXBZJC-CQSZACIVSA-N 321.424 4.534 0 40 DJAB C[C@@H]1c2ccsc2CCN1Cc1ncc(-c2ccccc2)o1 32764757 SYTNKEJWBWBSPV-CYBMUJFWSA-N 310.422 4.522 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)c1cncc2ccccc12 45028920 BZEDZSDKDLGXAK-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB O=C(/C=C/c1ccc(-c2ccccc2Cl)s1)NCC1CC1 58377789 IVXNUNAGTSEPPG-CSKARUKUSA-N 317.841 4.608 0 40 DJAB O=C(c1cccc2ccccc12)N(CCc1cccs1)C1CC1 75154791 ABFNEULHDOYJQJ-UHFFFAOYSA-N 321.445 4.749 0 40 DJAB Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 96026316 LFRUSXFMXNOUAQ-UHFFFAOYSA-N 303.317 4.655 0 40 DJAB Oc1nc2c(s1)[C@H](c1ccccc1)[C@@H]1[C@@H](S2)[C@@H]2CC[C@@H]1C2 100623323 KPJXVODWPNPRQB-KSTCHIGDSA-N 315.463 4.501 0 40 DJAB C[C@@H]1CCCC[C@H]1NC(=O)C12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2 102443136 UQEGAUNWLNQPQJ-WOETWGLHSA-N 303.490 4.678 0 40 DJAB COc1ccc2nc(Nc3ccccc3SC)sc2c1 199721861 WHDHEVPKZQFORQ-UHFFFAOYSA-N 302.424 4.770 0 40 DJAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2C)cc1C 225252372 WICDCJBOTNAYOA-MRXNPFEDSA-N 311.425 4.502 0 40 DJAB Cc1ccc2nc(SC(=O)c3ccc4ccccc4c3)[nH]c2c1 408618722 FGEHFOCLZGYOEQ-UHFFFAOYSA-N 318.401 4.957 0 40 DJAB Oc1ccccc1-c1csc(Nc2ccc(Cl)cc2)n1 409198249 AVYUYLIPFARQKZ-UHFFFAOYSA-N 302.786 4.913 0 40 DJAB Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1 347905 RBIZXZBBRDANQK-UHFFFAOYSA-N 319.147 4.867 0 40 DJAB CC1CCN(c2nc(-c3ccc(F)cc3)nc3ccccc23)CC1 1094935 VLXMUUHJXYESLG-UHFFFAOYSA-N 321.399 4.672 0 40 DJAB c1ccc(Cn2ccc(-c3cnc(-c4ccccc4)s3)n2)cc1 1389017 YBGHYHKRKJSQHV-UHFFFAOYSA-N 317.417 4.722 0 40 DJAB Cc1sc2ncnc(Nc3ccc(OC(F)F)cc3)c2c1C 3297666 JQBRYWYKMAKANM-UHFFFAOYSA-N 321.352 4.653 0 40 DJAB O=C(Nc1ccccc1F)c1ccc(-c2ccc(Cl)cc2)o1 4682342 QWAPNOUXXVJLJZ-UHFFFAOYSA-N 315.731 4.991 0 40 DJAB CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(C)O 4889099 BRKDPSAOJQTDPB-IVAOSVALSA-N 309.453 4.630 0 40 DJAB Cc1ccc(CN(C)C(=O)c2cccc(Oc3ccccc3)c2)o1 5420998 DEXHRKJVMLYWDG-UHFFFAOYSA-N 321.376 4.653 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)COc1ccc(Cl)cc1 5443051 RRGKKUJOCWWORK-UHFFFAOYSA-N 317.816 4.789 0 40 DJAB CCCC[C@H](CC)C(=O)N1CCC(Cc2ccccc2)CC1 5467294 FKRJESBCWRUBHZ-IBGZPJMESA-N 301.474 4.684 0 40 DJAB O=C1CCCC[C@H]1Sc1nc2ccccc2n1-c1ccccc1 5623596 LMDSWDPNGQXSDA-GOSISDBHSA-N 322.433 4.629 0 40 DJAB C[C@H](NC(=O)c1sccc1-c1ccccc1)c1ccccc1 7779662 HTUFAHNQYNKWAH-AWEZNQCLSA-N 307.418 4.906 0 40 DJAB CCC[C@H](O)c1nc2ccccc2n1CCCc1ccccc1 11692505 ZUJFKRYPAGPSLO-IBGZPJMESA-N 308.425 4.503 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1cccc(-n2cccc2)c1 27494612 QJNQUVFPMHRPGX-UHFFFAOYSA-N 310.784 4.691 0 40 DJAB Cc1ccccc1NC(=O)Nc1nnc(C2CCCCC2)s1 28226643 GSDJFOBHNIJGRI-UHFFFAOYSA-N 316.430 4.538 0 40 DJAB CN(Cc1ccc(Cl)cc1)Cc1nc2ccccc2s1 32668167 AHNWJMBLRIMIEM-UHFFFAOYSA-N 302.830 4.582 0 40 DJAB CSc1ccc(NC(=S)Nc2ccc(C)cc2F)cc1 71326101 TTXSBWMPUYHGOK-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB CC1(C)Cc2ccccc2/C(=C/c2ccc3ccccc3n2)N1 100074260 QZROXBDCBHHFLR-MOSHPQCFSA-N 300.405 4.657 0 40 DJAB CC[C@H](NC(=O)Cc1ccccc1Cl)c1ccc(C)cc1C 225441042 CPTASZFDQQJQNP-SFHVURJKSA-N 315.844 4.767 0 40 DJAB CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1 225630155 NHGURQVJCLOBIE-UHFFFAOYSA-N 319.445 4.543 0 40 DJAB c1ccc(CNc2ncnc3scc(-c4ccccc4)c23)cc1 221382 KONDDBPLYJVJLZ-UHFFFAOYSA-N 317.417 4.970 0 40 DJAB COc1cccc(CCC(=O)c2ccc(Cl)c(Cl)c2)c1 2516532 FXUHQMZAEQZWHO-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1cnc(NC(=O)Cc2coc3ccc4ccccc4c23)s1 3456179 DOMIETIWCYTDPR-UHFFFAOYSA-N 322.389 4.532 0 40 DJAB CCN(CCN1CCCCC1)c1ccc(C2CCCC2)cc1 4115712 ZSOGCLKEVAHNIN-UHFFFAOYSA-N 300.490 4.656 0 40 DJAB COc1ccc(-c2nc(NCCc3ccccc3)sc2C)cc1 6509104 HFAKEVAKPDMNRJ-UHFFFAOYSA-N 324.449 4.782 0 40 DJAB Cc1ccc(CNCc2ccc(-c3ccc([C@H](C)O)cc3)o2)cc1 7541252 QOTGRNZPXQGVDS-INIZCTEOSA-N 321.420 4.598 0 40 DJAB O=C(CCc1nc2ccccc2s1)Nc1ccc(Cl)cc1 8288661 YJOMLOBNDJBIRN-UHFFFAOYSA-N 316.813 4.521 0 40 DJAB O=C(O)/C=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1 11860571 JXAYAESRKAJMTB-FPYGCLRLSA-N 323.175 4.670 0 40 DJAB CCc1ccc([C@H](C)NC(=O)[C@H](C)Sc2ccccc2)cc1 36623214 GTXHVCWXSWVYFP-GJZGRUSLSA-N 313.466 4.607 0 40 DJAB Cc1ccc(C(=O)c2cccc(C)c2C)cc1Br 95916795 SRXXSJMHEDMXCS-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB CC(C)OC1CCC(N[C@H](C)c2ccc(Cl)s2)CC1 95980098 GXJDAWCSZXSEMK-PNESKVBLSA-N 301.883 4.788 0 40 DJAB CCCCOc1ccc(C(=S)NCc2ccc(C)cc2)cc1 408571562 BRWVDEJVEFCDFV-UHFFFAOYSA-N 313.466 4.639 0 40 DJAB CC(=O)O[C@@H]1c2ccccc2N[C@@H](c2ccc(C)cc2)C1(C)C 285439 HESDCCCLWZTFDR-RBUKOAKNSA-N 309.409 4.792 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1nccc2c(Cl)cccc12 1591907 XRTLIRBMJKGLAX-AWEZNQCLSA-N 319.880 4.811 0 40 DJAB Cc1csc(SCCCC(=O)Nc2c(C)cccc2C)n1 2626757 FTCZSQQXSNJUHV-UHFFFAOYSA-N 320.483 4.579 0 40 DJAB COc1ccc2nc(Nc3nc4cc(C)c(C)cc4[nH]3)sc2c1 3850516 QSFRWUPRBDLIPK-UHFFFAOYSA-N 324.409 4.542 0 40 DJAB Cc1sc(NC(=O)C2CCCC2)nc1-c1ccc(Cl)cc1 5674379 XLZMBBDFFHIQRR-UHFFFAOYSA-N 320.845 4.901 0 40 DJAB CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccc3)no2)cc1 6811470 QVCXCNQDXMGVGZ-UHFFFAOYSA-N 320.392 4.891 0 40 DJAB CCc1ccc2c(CNC3CCCCCCC3)cc(=O)oc2c1 7737663 NHOWSRNDPQIVEI-UHFFFAOYSA-N 313.441 4.558 0 40 DJAB CCN(CC)C(=O)C[C@]1(CCC(C)C)CCO[C@H](C(C)C)C1 8992522 GTTBQRNGTQUNST-PKOBYXMFSA-N 311.510 4.503 0 40 DJAB O=C(c1ccc(Cl)cc1)N(c1ccccn1)C1CCCCC1 12600111 OPMKPVGXFNAPBH-UHFFFAOYSA-N 314.816 4.715 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)c1 13930876 GOQFVGLQOPADDJ-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB CC/C=C/C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCCC(=O)O 14449719 IDEHSDHMEMMYIR-YRGLVIOKSA-N 318.457 4.964 0 40 DJAB O=C(Nc1cccc2ccccc12)N1CCC[C@@H]1c1cccnc1 22893362 YGYJSODITDRHHS-LJQANCHMSA-N 317.392 4.604 0 40 DJAB CCCSc1ncc(Cl)c(C(=O)Sc2ccccc2)n1 28291219 NWUWTIMWWVIQLD-UHFFFAOYSA-N 324.858 4.565 0 40 DJAB Cc1cc(F)ccc1NC(=O)c1[nH]c2ccccc2c1Cl 40144249 NNZZUSKYOOJJBR-UHFFFAOYSA-N 302.736 4.521 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](CC)Oc1cccc(Cl)c1 44900613 SUGMJNSAHOAXHI-QGZVFWFLSA-N 317.816 4.699 0 40 DJAB CC1(C)c2cc(Br)ccc2-c2ccc(C=O)cc21 66349215 RFGCRRLPPVRIQF-UHFFFAOYSA-N 301.183 4.568 0 40 DJAB FC(F)(F)c1cc(Cl)cc2c(Br)ccnc12 72319644 DSCQUCADMONDKK-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2C[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100741523 SANYBHKIPWUEOR-KENJTQFVSA-N 316.485 4.659 0 40 DJAB Cc1c(Br)c(-c2ccc(Cl)s2)nn1C(C)C 117889420 UAYFJZPLYFMUNF-UHFFFAOYSA-N 319.655 4.917 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2ccc(OC3CCCC3)cc2)c1 219275787 GXIRAMJLIKJSGD-UHFFFAOYSA-N 323.436 4.806 0 40 DJAB O=C(/C=C/c1ccccc1Cl)NCc1ccc2ccccc2c1 222747001 HQJQCNJJXFZYRG-VAWYXSNFSA-N 321.807 4.823 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)c1nc2ccccc2s1 409188511 CLIDZCQCQAOEJZ-UHFFFAOYSA-N 322.311 4.567 0 40 DJAB CC(C)(C)n1c(-c2ccc(Cl)cc2)csc1=NCC1CC1 575628218 GUCGVASWQSTKLA-UHFFFAOYSA-N 320.889 4.936 0 40 DJAB C[C@H]1CCCCN1CCOc1ccccc1Cc1ccccc1 1586339 DTDSPIAJPFKPGJ-SFHVURJKSA-N 309.453 4.531 0 40 DJAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccccc1F 1937161 YTMQOVQOYDZGJR-SOFGYWHQSA-N 310.155 4.784 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 3554198 CQKQNWFLECTVNN-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4064781 ORNBQBCIOKFOEO-KQFCJCSDSA-N 316.485 4.515 0 40 DJAB biogenic CCC[C@H](C)NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 6946047 NFBNXYPNUCXNGB-WLVMFVESSA-N 323.436 4.541 0 40 DJAB CCc1ccc(CCC(=O)Nc2cccc(OC(C)C)c2)cc1 10357023 SIJOLHKPGQNFSQ-UHFFFAOYSA-N 311.425 4.608 0 40 DJAB Cc1ccc(NC(=O)c2cc(C3CC3)nc3ccccc23)c(C)c1 12808151 YYORIQZQSRNUAQ-UHFFFAOYSA-N 316.404 4.981 0 40 DJAB CCCC(=O)N1CCC[C@@H]1c1cc(-c2ccccc2)cc(C)n1 19690772 MNDRMNJMSYBUKR-LJQANCHMSA-N 308.425 4.521 0 40 DJAB Cc1ccc(Cl)cc1-c1ccc(CNCc2ccco2)o1 20158630 QGVHPLOKFQFDRQ-UHFFFAOYSA-N 301.773 4.791 0 40 DJAB COc1ccccc1NC(=O)CCS[C@@H](C)c1ccccc1 32778753 SIVOFYVLMOYBTN-AWEZNQCLSA-N 315.438 4.518 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2F)c(F)c1 71326085 FEJPGCCQFKZBLC-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB O=C(Nc1cccc2[nH]ccc12)N1CCC[C@H]1c1cccs1 71803379 OPDOYNZGAJXLRF-HNNXBMFYSA-N 311.410 4.598 0 40 DJAB COc1ccc([C@@H]2CCCN2c2nccc3ccc(F)cc23)cc1 89442079 ISDDIGZWODXKEQ-IBGZPJMESA-N 322.383 4.724 0 40 DJAB C[C@H](CC(C)(C)c1ccccc1)NC(=S)Nc1ccccc1 225657869 HESQTAVMQVYVFQ-OAHLLOKOSA-N 312.482 4.729 0 40 DJAB Cc1cc(C)c(NC(=O)c2ccc(-c3ccccc3F)o2)c(N)c1 226348165 MZRUFRCOIUXHMC-UHFFFAOYSA-N 324.355 4.537 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@H]2CCCC[C@H]2C)c1 228971377 UBIKWLBPKDQQCE-CABCVRRESA-N 304.434 4.710 0 40 DJAB Cc1ccc(SCC(=O)Nc2ccccc2C(F)F)cc1 408542601 JZCHAEGEXLRSBS-UHFFFAOYSA-N 307.365 4.663 0 40 DJAB CC[C@]1(C)Nc2ccccc2C(=O)N1c1ccc(Cl)cc1 269275 SDEIAFPKNAMUPB-QGZVFWFLSA-N 300.789 4.539 0 40 DJAB COC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12 372253 IEYWVDGQPMASOM-UHFFFAOYSA-N 319.404 4.986 0 40 DJAB O=C(OCc1c(F)cccc1Cl)c1c(F)cccc1Cl 3248647 YZRHWOKFTRWXHM-UHFFFAOYSA-N 317.118 4.629 0 40 DJAB Cc1ccc(NC(=O)CSCc2ccccc2)c(Cl)c1 3601982 ORJIASGWQUQJDI-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB CC[C@@H](NC(=O)CCc1ccc(Cl)cc1)c1ccccc1 5651496 MYWSPTIVGNYTAW-QGZVFWFLSA-N 301.817 4.540 0 40 DJAB CSc1ccc([C@@H]2OC(=O)c3ccccc32)c2ccccc12 5808269 LIJRPMMDIWJXTO-GOSISDBHSA-N 306.386 4.822 0 40 DJAB COc1ccc(-c2csc(-c3ccc(C)cc3)n2)cc1OC 6671432 HIKHWYYKAQSVCT-UHFFFAOYSA-N 311.406 4.803 0 40 DJAB C[C@H](COc1cccc2ccccc12)CN1C[C@H](C)C[C@@H](C)C1 13764308 CNIUMNFDNVKUAK-KURKYZTESA-N 311.469 4.833 0 40 DJAB CCCc1cc(C(=O)Nc2ccc(F)c(F)c2F)sc1C 15002199 CGDMKKHKXWKXHJ-UHFFFAOYSA-N 313.344 4.679 0 40 DJAB Cc1nc2cc(NC(=O)/C=C/c3ccc([C@H]4C[C@H]4C)o3)ccc2o1 16261468 WMSXPJZAUSIKJM-UHWNONIISA-N 322.364 4.505 0 40 DJAB C[C@H]1CCC[C@@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H]1C 16608808 STKKLZZFDMZOKM-IMSIIYSGSA-N 315.244 4.940 0 40 DJAB Cc1ccc(Oc2ccccc2NC(=O)c2c(C)noc2C)cc1 23077564 GAZWBODZJKWGLC-UHFFFAOYSA-N 322.364 4.644 0 40 DJAB COc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OC 37202268 ZYEDQLWCKNGWCL-UHFFFAOYSA-N 305.805 4.586 0 40 DJAB CCC[C@@H](OC)c1oc2ccccc2c1C(=O)c1ccc(O)cc1 77286511 PTBKCIBTSCQQPG-QGZVFWFLSA-N 324.376 4.857 0 40 DJAB in-vitro O=C(CCc1ccccc1F)Nc1ccc2c3c(cccc13)CC2 225200265 FCKFCKQOHNPNPN-UHFFFAOYSA-N 319.379 4.649 0 40 DJAB COc1cc(C)c(C(=O)NC2CCCCCC2)cc1C(C)C 225658564 VAAWQYCFCHYIKT-UHFFFAOYSA-N 303.446 4.580 0 40 DJAB CCc1ccc(CC(=O)NCCCc2ccc(C(C)C)cc2)cc1 225813357 XNASBUXNVUOHEI-UHFFFAOYSA-N 323.480 4.664 0 40 DJAB CC(C)c1ccc(CNC(=O)c2cccc3ccccc23)cc1 1020865 IHEMVEUCZJJWAP-UHFFFAOYSA-N 303.405 4.893 0 40 DJAB Fc1nc(F)c(F)c(Nc2c(Cl)cccc2Cl)c1F 1768082 HEKMKGAHQCKQKY-UHFFFAOYSA-N 311.065 4.688 0 40 DJAB Cn1c(SC(=O)c2ccc3ccccc3c2)nc2ccccc21 7343466 ZROQYRSTXHYZJE-UHFFFAOYSA-N 318.401 4.659 0 40 DJAB Cc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1Cl 7383269 UYDFWFNUNKREIH-UHFFFAOYSA-N 314.816 4.501 0 40 DJAB Cc1cc(C(C)(C)C)cc(C)c1CSC1=NCC(C)(C)CN1 7760145 WRGHBJXACVNJTP-UHFFFAOYSA-N 318.530 4.820 0 40 DJAB Cc1ccc(CSCC(=O)Nc2cccc(Cl)c2C)cc1 8289353 YBPJUVWAJYYLBV-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB COc1ccc(S[C@H](C)c2nnc(-c3cccs3)o2)cc1 15519790 BTJZRJUUXOWHAB-SNVBAGLBSA-N 318.423 4.660 0 40 DJAB COc1ccc(Cl)cc1C(=O)N[C@H](c1cccs1)C(C)C 26802908 HVBWITATNYEPMW-HNNXBMFYSA-N 323.845 4.537 0 40 DJAB CCc1ccc2oc(C(=O)N(C)Cc3ccccc3)c(C)c2c1 28405233 WSRLHHBMYKCOBP-UHFFFAOYSA-N 307.393 4.576 0 40 DJAB COc1cc(CNc2cc(C)ccc2C)cc(Cl)c1OC 37215984 NJIVIMTUAKHUEC-UHFFFAOYSA-N 305.805 4.586 0 40 DJAB FC(F)(F)c1cccc2c(Cl)c(Br)cnc12 41702357 AEMQPVLKVMLTCP-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB COc1ccc(NC(=O)c2cc(-c3ccco3)cs2)c(C)c1 72259961 MANDLPYEGKPUMS-UHFFFAOYSA-N 313.378 4.577 0 40 DJAB Brc1cc(OCc2ccccc2)c2cc[nH]c2c1 89204544 WTONIAJZHYQDBW-UHFFFAOYSA-N 302.171 4.509 0 40 DJAB in-vitro Cc1c([C@H](N[C@@H](C)c2cnccn2)C(C)C)oc2ccccc12 95967925 HZMADFNCONRIHY-KBXCAEBGSA-N 309.413 4.579 0 40 DJAB CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@@H]2c2cccc(C)c2)C1(C)C 106863112 APJYJDUVACDGGG-QRVBRYPASA-N 311.469 4.897 0 40 DJAB CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OC(C)C)cc1 225702049 NLZUQCPWXWOZJO-LJQANCHMSA-N 321.461 4.788 0 40 DJAB Cc1cc(N)cc(Cl)c1NC(=O)c1ccc(C(C)(C)C)cc1 226756477 SRROLUGZPRMMME-UHFFFAOYSA-N 316.832 4.780 0 40 DJAB CCC(=O)N(CC[C@H](c1ccco1)C(C)C)Cc1ccccc1 2365597 MEATWQOIPITWMF-SFHVURJKSA-N 313.441 4.848 0 40 DJAB S=C(Nc1ccccc1Cl)N[C@@H]1CCCc2ccccc21 3209031 OGRQOZRFJWYRLP-OAHLLOKOSA-N 316.857 4.704 0 40 DJAB O=C(CSc1ccccc1Cl)NC1CCCCCCC1 3266969 CAGGKSDVARIXOI-UHFFFAOYSA-N 311.878 4.661 0 40 DJAB Fc1ccc(/C=C2\CCC[C@@H]3C2=NN[C@H]3c2ccc(F)cc2)cc1 4258561 MYPOZLOTBKKEHR-PQOYOPPMSA-N 324.374 4.849 0 40 DJAB Cc1ccccc1-c1nnc(SCc2cccc(Cl)c2)o1 5435051 WDCUYUQJCDPFTJ-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB Cc1nc2ncc(-c3ccccc3)c-2c(Nc2ccccc2)[nH]1 5551928 OOJXTDHRRKVKEA-UHFFFAOYSA-N 300.365 4.629 0 40 DJAB O=C(CCC1CCCC1)Nc1ccc2c(c1)OC1(CCCC1)O2 8429547 UVKGGVUGYVWTAH-UHFFFAOYSA-N 315.413 4.637 0 40 DJAB CCN(Cc1cccc(F)c1)C(=O)Nc1ccc(Cl)cc1 8993835 QFTIUIHZUVARCK-UHFFFAOYSA-N 306.768 4.533 0 40 DJAB Cc1ccccc1NC(=O)[C@@H](C)Oc1cccc2ccccc12 13708850 TUNDMZPIXQSALD-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB CC(=O)N1C(c2ccc(Cl)cc2)=CSc2ccccc21 27526347 QKZIVPQWKPXUSJ-UHFFFAOYSA-N 301.798 4.797 0 40 DJAB Cc1c(C(=O)O)cc(-c2ccc(Cl)cc2)n1-c1ccccc1 35828988 DTSPYWSIZBAAAI-UHFFFAOYSA-N 311.768 4.804 0 40 DJAB C(=C1\CCC[C@@H]2C1=NN[C@@H]2c1cccs1)\c1cccs1 51330004 JMJXYWVWVKRPTJ-LAXYTXAUSA-N 300.452 4.694 0 40 DJAB CCC[C@H](N[C@H](C)c1cnccn1)c1cccc(C(F)(F)F)c1 95967624 HKKOZOWBWMGYMS-DOMZBBRYSA-N 323.362 4.687 0 40 DJAB O=C(N[C@H]1CC[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1 1536185105 JXLNVEDBMYRLHJ-YOEHRIQHSA-N 317.791 4.545 0 40 DJAB CCCCCC(=O)Oc1ccc(-c2cnc3ccccc3n2)cc1 2301744 WSUFLAOXQXIBFZ-UHFFFAOYSA-N 320.392 4.783 0 40 DJAB CCc1cccc(C)c1NC(=O)CSc1ccc(Cl)cc1 3408916 IZBKHNDHUXAUGQ-UHFFFAOYSA-N 319.857 4.942 0 40 DJAB CC(C)c1ccc(C(=O)c2cccc(Br)c2)cc1 4241850 XUIHEUNSUDJGCC-UHFFFAOYSA-N 303.199 4.804 0 40 DJAB c1ccc(-c2nnc(C(c3ccccc3)c3ccccc3)o2)cc1 4657193 PXLJDIGTTLPNPM-UHFFFAOYSA-N 312.372 4.917 0 40 DJAB Cc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1 5131014 RIRLPRHYONYCHM-GXDHUFHOSA-N 309.390 4.620 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(-c3ccc(C)cc3)n[nH]2)cc1 5656900 KOLKORPNEVRBHU-UHFFFAOYSA-N 322.437 4.502 0 40 DJAB Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)cc1C 6530121 BPYQJBVSQOTNSU-IJEWVQPXSA-N 324.449 4.578 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1F 7350946 BOVLVQOPJDTXJU-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB O=Cc1cc(Br)ccc1Nc1ccc(Cl)cc1 8732604 RCSFCOOUTMFSTO-UHFFFAOYSA-N 310.578 4.659 0 40 DJAB CC(C)(C)n1c(-c2ccccc2)cs/c1=N\Cc1ccco1 13400940 YZFXPHADFFWQGD-ZPHPHTNESA-N 312.438 4.666 0 40 DJAB c1ccc(C(SC2=N[C@@H]3CCCC[C@H]3N2)c2ccccc2)cc1 14196661 DFVGCXDKIAAVDE-QZTJIDSGSA-N 322.477 4.780 0 40 DJAB CC[C@@H](CNCc1ccccc1Cl)Oc1cccc(C)c1 19737608 SAUVEBVPHLEDTL-INIZCTEOSA-N 303.833 4.596 0 40 DJAB CCOC(=O)CCCCCCC(=O)c1ccc(Cl)cc1F 43214373 LQICYLOVZVTMOW-UHFFFAOYSA-N 314.784 4.566 0 40 DJAB Fc1ccc(CN2CCC[C@H]2c2ccsc2)c2ncccc12 51853010 OHXIEEBVWSJXIF-KRWDZBQOSA-N 312.413 4.773 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2ccc(Cl)cc2F)c1 65695509 JMTDUEUJBFAGFG-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC(C)(C)CN(C(=O)c1ccnc(Cl)c1)c1ccc(F)cc1 89643037 PYJODFVTBVSMAR-UHFFFAOYSA-N 320.795 4.567 0 40 DJAB COc1cccc(NC(=O)c2cc3c(ccc4ccccc43)o2)c1 113940743 KZWSJWQEZPAUGF-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB O=C(Cc1ccc(-c2ccccc2)cc1)NCCC1=CCCCC1 196445987 HUNYQGPOEDRJAO-UHFFFAOYSA-N 319.448 4.903 0 40 DJAB Cc1ccc(-c2nc3cc(C)ccn3c2NC2CCCC2)cc1 412114 LFUWQHOSVGSGGY-UHFFFAOYSA-N 305.425 4.973 0 40 DJAB CCN(C(=O)c1cccc(C)c1)c1nc(-c2ccccc2)cs1 882049 FJNIUZVTFSRSEP-UHFFFAOYSA-N 322.433 4.785 0 40 DJAB Cc1cccc(Nc2nc(C)nc3[nH]c(CC(C)C)c(C)c23)c1 1584918 SSGBNJVPCKQUEE-UHFFFAOYSA-N 308.429 4.825 0 40 DJAB Cc1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2C)c1 3183688 PVGPBWQWWSWRQW-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB O=C(Cc1ccsc1)Nc1nc2c(ccc3ccccc32)s1 6608595 DPOHDJHFQCAEAF-UHFFFAOYSA-N 324.430 4.692 0 40 DJAB Cc1ccc(C)c(NC(=O)Cc2coc3c(C)c(C)ccc23)c1 6809890 GJOZXQCXMHSBKS-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB Cc1nc2c(c(Nc3ccc(Nc4ccccc4)cc3)n1)CCC2 11907829 IVTQEKGJQBHTEF-UHFFFAOYSA-N 316.408 4.761 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccccc2Cl)cc1Cl 12459914 FMCLCYAAXYPPAS-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB Cc1cccc(NC(=O)N[C@H](c2ccccc2)c2cccs2)c1 12754324 AJCSHYPJHCXDAB-GOSISDBHSA-N 322.433 4.968 0 40 DJAB COc1ccccc1NC(=O)c1cc2c(s1)CCCCCC2 12890896 MQCBMXSALBYKJS-UHFFFAOYSA-N 315.438 4.668 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1ccccc1 12977031 SYDXNUIZFIAXAJ-LHNRBYRGSA-N 305.377 4.666 0 40 DJAB CC[C@@H]1[C@H](C)[C@@H](Nc2ccccc2)c2ccccc2N1C(C)=O 13596872 OKVUYXINBKFLCD-BOUXLOLZSA-N 308.425 4.621 0 40 DJAB C[C@@H](CCc1ccccc1)NC(=S)Nc1cccc(Cl)c1 13820259 CEVSAQBRKYAYDZ-ZDUSSCGKSA-N 318.873 4.648 0 40 DJAB COc1ccc(C)cc1/C=C/C(=O)Nc1ccc(C)cc1Cl 14095630 VZWFCBMXQGUPGG-RMKNXTFCSA-N 315.800 4.617 0 40 DJAB Cc1cc(-c2ccccc2)cc([C@H]2CCCN2C(=O)CC(C)C)n1 19690766 AJMQIIURHYISTP-HXUWFJFHSA-N 322.452 4.767 0 40 DJAB Fc1ccc([C@H]2CN(Cc3cccc4ccccc34)CCO2)cc1 29538074 QEWZACBKTFJVIR-OAQYLSRUSA-N 321.395 4.552 0 40 DJAB Cc1cc(Cl)ccc1-c1ccc(C(=O)N2CCCC[C@@H]2C)o1 45954204 KFHGIAVKTOIKFV-ZDUSSCGKSA-N 317.816 4.923 0 40 DJAB Cc1ccc2nc(-c3cccc(Br)c3)oc2c1C 62562454 GDZHVXVQCQZNGW-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB Cc1ccc(-c2nc(-c3ccccc3)sc2CC(=O)O)c(C)c1 95097110 XMULPGAJNFPDQP-UHFFFAOYSA-N 323.417 4.721 0 40 DJAB C[C@H](N[C@@H](CCCO)c1ccccc1)c1ccc(Cl)s1 95968362 FVEZKNAYLZWNMC-JSGCOSHPSA-N 309.862 4.566 0 40 DJAB CC[C@@](C)(NCc1cnc(-c2cccnc2)s1)c1ccccc1 96456794 PCIKNKBKUYQLJM-LJQANCHMSA-N 323.465 4.620 0 40 DJAB O=C(Nc1cccc(F)c1)c1cc2c(ccc3ccccc32)o1 113941725 ZBCJIXOCBSKPJA-UHFFFAOYSA-N 305.308 4.977 0 40 DJAB CC(C)(C)c1ccc2oc(Cc3ccc(F)c(F)c3)nc2c1 199797628 JPFPREVSNNMOGK-UHFFFAOYSA-N 301.336 4.994 0 40 DJAB CCCNC(=S)Nc1ccc(CSc2ccccc2)cc1 225372998 SRMVMMPSDBIUMG-UHFFFAOYSA-N 316.495 4.675 0 40 DJAB O=C(Nc1cccc2ccccc12)c1nc2ccccc2s1 409190733 VRSYZFGFCIGGNJ-UHFFFAOYSA-N 304.374 4.702 0 40 DJAB CC(C)[C@H]1C[C@@H](Nc2ccnc3cc(Cl)ccc23)CCO1 538938717 HXDSULIIKSAUIH-SUMWQHHRSA-N 304.821 4.504 0 40 DJAB O=C(Oc1c(Cl)cc(Cl)c2cccnc12)c1cccs1 81198 XMAHHPKHWABKQE-UHFFFAOYSA-N 324.188 4.822 0 40 DJAB Cc1ccc(-c2nnc(N3CCCC3)c3ccccc23)cc1C 142814 ZQUCBBBNYJHDOB-UHFFFAOYSA-N 303.409 4.514 0 40 DJAB O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)cc1Cl 207342 XQCFPNQTYSHOGX-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CSc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1 562747 CGHDWOQNVQDHCA-DHZHZOJOSA-N 303.814 4.714 0 40 DJAB O=C(CCc1cc(F)c(F)c(F)c1)c1ccc(F)cc1Cl 2517870 ZHCAEXDYQWURPM-UHFFFAOYSA-N 316.681 4.712 0 40 DJAB O=c1oc(-c2ccccc2F)cc2sc3c(c12)CCCCC3 4499567 UEFWSPHEQNELGL-UHFFFAOYSA-N 314.381 4.930 0 40 DJAB COc1ccccc1NC(=O)O[C@@H](C)c1ccc(Cl)cc1 5938815 HOPIPQZULWONOB-NSHDSACASA-N 305.761 4.658 0 40 DJAB Cc1sc2ncnc(OCc3c(F)cccc3Cl)c2c1C 6648974 NPYCXRPPQKHCDT-UHFFFAOYSA-N 322.792 4.680 0 40 DJAB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4ccccc4F)cc3c2C1 12742379 WWEVJPDXUFCLSZ-LBPRGKRZSA-N 322.383 4.684 0 40 DJAB Cc1ccc(-c2nc(C(=O)N(C)C3CCCCC3)cs2)cc1 12767164 CRAQDKJZJLIGSJ-UHFFFAOYSA-N 314.454 4.523 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(F)cc1 12940925 CZDPSSFHAOGZPG-UONOGXRCSA-N 315.388 4.745 0 40 DJAB CCOc1ccccc1Nc1cc(-c2ccc(C)cc2)nc(C)n1 15859130 VZHUBLQHQMCXHL-UHFFFAOYSA-N 319.408 4.903 0 40 DJAB CC(C)(C)c1ccc(C(=O)Nc2cccc3cnccc23)cc1 21217784 PBYIIOZKYJEKJP-UHFFFAOYSA-N 304.393 4.785 0 40 DJAB O=C(/C=C/c1cccs1)Nc1cccnc1Oc1ccccc1 32832622 CAMOMAJLQVUPQJ-ZHACJKMWSA-N 322.389 4.587 0 40 DJAB CC(C)c1ccc([C@@H](O)c2cccc(Br)c2)cc1 40263868 KGLBHQWJTOTCQO-MRXNPFEDSA-N 305.215 4.654 0 40 DJAB CC(C)(C)c1ccc(C(=O)N2CCSc3ccccc32)cc1 41155197 PBRMQEOHSMFSFI-UHFFFAOYSA-N 311.450 4.737 0 40 DJAB CN(CC1CCCCC1)C(=O)Nc1ccccc1C(F)(F)F 43158966 CTMVHVLZKDFJDY-UHFFFAOYSA-N 314.351 4.749 0 40 DJAB Cc1ccc(C)c(NC(=O)Nc2cccc(Br)c2)c1 51354325 JKURWQVYESIBPK-UHFFFAOYSA-N 319.202 4.710 0 40 DJAB Cc1c(Br)cc(C(F)(F)F)cc1C(F)(F)F 68591192 NXFBNKQMAUKCSN-UHFFFAOYSA-N 307.031 4.795 0 40 DJAB CCCCN(CCCC)c1ccc(Br)c(F)c1 95915889 CGYZXCCXEYZLES-UHFFFAOYSA-N 302.231 4.995 0 40 DJAB CC(C)c1cc(CN[C@@H](C)c2cc(Cl)cc(Cl)c2)on1 95968043 SASZBADDPSKKHW-JTQLQIEISA-N 313.228 4.956 0 40 DJAB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@]5(CC[C@]34C)CS5)[C@@H]1CC[C@H]2O 118918412 GXTQNPGSFWVXDC-UPYZFMFOSA-N 320.542 4.876 0 40 DJAB Cc1cccc(-c2nc3cc(C)cc(Br)c3[nH]2)c1 216911495 UKCRAZXUFMGEAL-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB O=C(N[C@H]1C[C@H](c2ccccc2Cl)C1)c1ccccc1Cl 573239195 BOKRBCRNYKTOIX-HAQNSBGRSA-N 320.219 4.669 0 40 DJAB Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1ccc(F)cc1 287021 PSRWWQVARJZAIO-LJQANCHMSA-N 308.400 4.783 0 40 DJAB Cc1ccc([C@H](OC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 4429664 UHZGETFOMOYETC-IUPYZPJSSA-N 321.464 4.726 0 40 DJAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 6249576 KKKVJDSXRWEIAU-INIZCTEOSA-N 309.453 4.735 0 40 DJAB Cc1ccc2c(CC(=O)Nc3cccc(Cl)c3)coc2c1C 6809887 QLCDUBVNJKFPFS-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB CCC[C@@H](C)NC(=O)c1ccccc1SCc1ccccc1 10326822 XPWUIAZOPLXVSS-OAHLLOKOSA-N 313.466 4.897 0 40 DJAB COc1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S 13135531 YYLYVXLIENWSCF-UHFFFAOYSA-N 316.813 4.864 0 40 DJAB c1ccc(Oc2nc3ccccc3nc2N2CCCCCC2)cc1 45900789 QASFFOQOJGXKHU-UHFFFAOYSA-N 319.408 4.803 0 40 DJAB Cc1cc([C@@H](O)c2ccccc2)cnc1SCc1ccccc1 72222414 NOYWRVRZQKIPDW-IBGZPJMESA-N 321.445 4.764 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(OC(C)C)cc2)cc1 78457609 LXJUVTSXYYEVKG-OAHLLOKOSA-N 311.425 4.527 0 40 DJAB CC(C)(C)Oc1ccc(Br)c(OC(C)(C)C)c1 90549648 NZQDCGPRELLXIO-UHFFFAOYSA-N 301.224 4.804 0 40 DJAB O[C@H](c1ccc(Br)cc1F)C1CCCCCC1 95731358 ZYVRVPRGWWZNOV-AWEZNQCLSA-N 301.199 4.592 0 40 DJAB Cc1ccc(-c2noc(-c3cn(C)c4ccccc34)n2)cc1C 98212045 NIZBXUURANPKMT-UHFFFAOYSA-N 303.365 4.512 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2cccc(Cl)c2)cc1 222871535 HCSWXSFDXDSRPE-QGZVFWFLSA-N 317.816 4.699 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=O)Nc1ccc(Cl)c(Cl)c1 115569 WMGKMPFOQONOCY-SNVBAGLBSA-N 321.207 4.977 0 40 DJAB COc1ccc(OC)c(Nc2cc(C)nc3ccc(C)cc23)c1 303329 JQWSTJBTMKYCEO-UHFFFAOYSA-N 308.381 4.612 0 40 DJAB C1=C(c2ccc(-c3ccccc3)cc2)N2CCCCN=C2S1 359473 KHGDCMWUEWWELQ-UHFFFAOYSA-N 306.434 4.851 0 40 DJAB CCOc1cc(CNc2ccccc2)cc(Cl)c1OCC 479289 KZZCSFLYDLPASN-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB CC(C)NCCCC[C@H](C)Nc1ccnc2cc(Cl)ccc12 1709183 QLVVWXIIYFAPKU-AWEZNQCLSA-N 319.880 4.857 0 40 DJAB CCCCSc1nc2ccc(NC(=O)CCC)cc2s1 2195641 GOBKVAWXCGQGDM-UHFFFAOYSA-N 308.472 4.927 0 40 DJAB COc1ccc(O[P@](C)(=O)Nc2ccc(Cl)cc2)cc1 3157041 VRMFNYHZFXAQRF-FQEVSTJZSA-N 311.705 4.662 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)CSCc1ccccc1 4836593 JTTGCFCFQFWBLL-UHFFFAOYSA-N 313.466 4.990 0 40 DJAB Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)c(Cl)c1 6272334 HQPXILLIYIRGPT-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB COc1cc(C)c(/C=C/C(C)=C\c2cc(C)cc(=O)o2)c(C)c1C 6484725 FBCSXTZRTQBZQM-UFVXJIOISA-N 324.420 4.999 0 40 DJAB CC[C@H](C)NCc1cc(Cl)ccc1OCc1ccccc1 8326696 POPBEZWOBXSIAY-AWEZNQCLSA-N 303.833 4.807 0 40 DJAB CC(C)c1ccccc1NC(=O)COc1ccc(F)c(Cl)c1 13056747 HBLYLOASLMRDTB-UHFFFAOYSA-N 321.779 4.620 0 40 DJAB Cc1ccc([C@@H]2CCCN2C(=O)Nc2cc(C)cc(C)c2)cc1 36620549 OSDSTZBDTAIMFO-IBGZPJMESA-N 308.425 4.981 0 40 DJAB CCc1cccc(NC(=O)c2ccc(-c3nc(C)cs3)cc2)c1 58142724 IRQUWVQRBAVKAU-UHFFFAOYSA-N 322.433 4.933 0 40 DJAB CC(C)CN1CCCC[C@@H]1c1ccc(OCc2ccccc2)nc1 72212041 BDVWXZQRPUYUMR-HXUWFJFHSA-N 324.468 4.844 0 40 DJAB O=C1C[C@H](c2ccc(-c3ccccc3)cc2)Oc2cc(O)ccc21 78502846 RQXKDQXFKDWNPG-HXUWFJFHSA-N 316.356 4.766 0 40 DJAB Cc1cc(CN[C@H]2CCc3ccccc32)cc(C)c1OC(F)F 96991692 ZFELVPDDCTXTDF-KRWDZBQOSA-N 317.379 4.682 0 40 DJAB CCCCC[C@@](C)(OC)C(=O)Nc1cc(C)c(OCC)c(C)c1 225624223 DPDSYFBWZUPTAE-LJQANCHMSA-N 321.461 4.626 0 40 DJAB COc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1 1504250175 BRNFPQASTUVAKW-UHFFFAOYSA-N 304.214 4.785 0 40 DJAB C1CCCCCC2(CCCCC1)OC[C@@H](CN1CCCCC1)O2 286761 OIIPIUYWDFRYAK-LJQANCHMSA-N 323.521 4.889 0 40 DJAB Cc1ccc(NC(=O)CSC/C=C/c2ccccc2)cc1C 2655132 SHGHLIUZKCBYEF-RMKNXTFCSA-N 311.450 4.689 0 40 DJAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 3566765 PNACRFGZUIDEFN-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB Clc1ccc(Cn2c([C@@H]3CCCO3)nc3ccccc32)cc1 4386855 UPJPMUUYTFATRG-KRWDZBQOSA-N 312.800 4.590 0 40 DJAB c1ccc2c(c1)CCC[C@@H]2Nc1ncnc2sc3c(c12)CCC3 6541333 UVJMGICBNKJUCR-HNNXBMFYSA-N 321.449 4.670 0 40 DJAB CC(C)(C)NCc1cccc(OCc2ccc(Cl)cc2)c1 6882577 JRFVKWOMFZPTIL-UHFFFAOYSA-N 303.833 4.807 0 40 DJAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCCC1 7754196 LFPSSIMJNFNOPQ-UHFFFAOYSA-N 303.789 4.616 0 40 DJAB COc1ccc(C)cc1N[C@H](C)c1nnc(-c2cccc(C)c2)o1 9119108 QUDQLNWNOVLCOC-CQSZACIVSA-N 323.396 4.535 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12 9355397 WNAQKKPVGJRYNS-FQEVSTJZSA-N 318.420 4.822 0 40 DJAB COc1ccc(SCC(=O)Nc2cccc3ccccc23)cc1 10219224 VHOKTSRHRNFZBK-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB CCc1cccc(OCC(=O)Nc2c(C)cc(C)cc2Cl)c1 12791285 MKLAKNKUKIRGKD-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB CCSc1ccccc1NC(=O)[C@H](C)Sc1ccccc1 20487590 DNKMNJDGTBNJPG-ZDUSSCGKSA-N 317.479 4.918 0 40 DJAB Cc1cccc(NC(=O)c2cccnc2Nc2cccc(C)c2)c1 22072451 VGJAGMRDCXYNMM-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB Cc1cc(C)c2oc(-c3ccccc3Br)nc2c1 22629842 LRNPQVCRYOXQGR-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)no2)cc1 27580982 WLJHGUDNFWHVAR-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Cc1nc(Oc2ccc(C3CCCCC3)cc2)sc1C(=O)O 40162821 AVXWFFNPPILBTA-UHFFFAOYSA-N 317.410 4.990 0 40 DJAB Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1 70089003 NMLZNVAMLNUCOY-UHFFFAOYSA-N 323.101 4.782 0 40 DJAB CO[C@@H]1CC(=O)[C@]2(C)CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]12 257345711 GWAKYNSFMRTRCV-IHIZMXTDSA-N 304.474 4.613 0 40 DJAB O=C(NC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 1069147 KQIFBMDTKZJCEK-UHFFFAOYSA-N 321.807 4.859 0 40 DJAB COc1ccc(CCC(=O)Nc2c(C)cc(C)cc2Cl)cc1 3556459 PSUCWUHCWRPNAQ-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB Cc1ccc(C(O)(c2ccc(C)cc2)c2cccc(C)c2)cc1 4255641 MXFQIOCALYBBIW-UHFFFAOYSA-N 302.417 4.896 0 40 DJAB COc1ccc(C[C@@H](C)CC(=O)Nc2cc(C)ccc2C)cc1 4672699 RHAZQLAHMSBRLP-OAHLLOKOSA-N 311.425 4.519 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3cc(C)ccc3C)n2)cc1 6341810 IFGZNRBIQMDTKY-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB CC(=O)Nc1ccc(SCc2c(F)cccc2Cl)cc1 7028287 YBRKTESSBVCBNJ-UHFFFAOYSA-N 309.793 4.730 0 40 DJAB CCOc1ccccc1NC(=O)CCc1ccc(C(C)C)cc1 10362700 UXFDSZBVOJYUMW-UHFFFAOYSA-N 311.425 4.780 0 40 DJAB CC(C)C(=O)N1CCCCC[C@@H]1c1cc(-c2cccs2)on1 12185366 NAHIZFJSFXVCEY-CQSZACIVSA-N 318.442 4.503 0 40 DJAB C[C@@H](Sc1nncn1-c1cccc(Cl)c1)c1ccccc1 12557911 YPYGICJDEFRPPE-GFCCVEGCSA-N 315.829 4.774 0 40 DJAB C[C@@H](Oc1ccc2c(c1)[nH]c1ccccc12)C(=O)c1ccccc1 12865358 KRDRQCBJEONDNI-CQSZACIVSA-N 315.372 4.971 0 40 DJAB Fc1ccccc1CCNCc1ccc(-c2ccccc2)cc1 16493151 CQVCDIUZRXONJQ-UHFFFAOYSA-N 305.396 4.825 0 40 DJAB Cc1ccccc1-c1nc(Cl)n(-c2ccc(Cl)cc2)n1 22125353 PWICHMZHDPLUQU-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB CCCc1ccc([C@H](NC(=O)C2CCC2)c2cccs2)cc1 24647863 NOVHOIQXSOACJO-SFHVURJKSA-N 313.466 4.706 0 40 DJAB O=C(Nc1cccc2ccccc12)[C@@H]1CCCc2ccccc21 24832017 VMNKRDJLXBMNCP-LJQANCHMSA-N 301.389 4.898 0 40 DJAB Cc1ccc(SCCC(=O)N[C@H](C)c2ccc(C)cc2)cc1 30755595 RRIUNMDSKMZLTN-MRXNPFEDSA-N 313.466 4.663 0 40 DJAB C[C@H](NC(=O)Cc1cccs1)c1ccc(-c2ccccc2)cc1 32978401 LGONHTUKYCCELJ-HNNXBMFYSA-N 321.445 4.835 0 40 DJAB Fc1cccc(-c2nc3c(s2)CN(Cc2ccccc2)CC3)c1 36752071 FXGCKUZGLGWNMG-UHFFFAOYSA-N 324.424 4.508 0 40 DJAB COc1ccccc1NC(=O)c1cc2c(ccc3ccccc32)[nH]1 40059499 YITBLQJDMIZXRZ-UHFFFAOYSA-N 316.360 4.582 0 40 DJAB CC(C)N1CCCC[C@@H]1c1cccnc1NC1CCCCC1 72214038 ZFSGQXISUNWJMY-GOSISDBHSA-N 301.478 4.762 0 40 DJAB CN(Cc1ccccc1)C(=O)Cc1ccc(-c2ccccc2)cc1 169351972 KCZCYCUWPNCFPD-UHFFFAOYSA-N 315.416 4.555 0 40 DJAB COc1cc(C)c(C(=O)NC2CCCCCCC2)cc1C(C)C 225664827 FLHWZIFXYVPJAM-UHFFFAOYSA-N 317.473 4.970 0 40 DJAB C[C@H]1CCC(C)(C)C[C@H]1NC(=O)c1ccc(F)c2ccccc12 409013574 BLHHODDDSUBJSG-SCLBCKFNSA-N 313.416 4.924 0 40 DJAB CCCN1C(=O)/C(=C\c2cc(C)c(OC)cc2C)c2ccccc21 409114950 FOJAONZEISYMJR-AQTBWJFISA-N 321.420 4.609 0 40 DJAB O=C(NCc1cc(-c2ccoc2)cs1)c1ccc(Cl)s1 1775969947 TWDQKPCLKKQVPB-UHFFFAOYSA-N 323.826 4.653 0 40 DJAB FC(F)(F)c1cccc(Nc2nc(-c3cccnc3)cs2)c1 1421770 RTTDWSGMIFVWJR-UHFFFAOYSA-N 321.327 4.968 0 40 DJAB CC[C@H]1CCCCN1C(=O)c1sc2ccccc2c1Cl 4696237 RGRSEHFDGYTDJH-NSHDSACASA-N 307.846 4.959 0 40 DJAB Clc1ccc(-c2cc3n(c2)CCc2cc4c(cc2-3)OCO4)cc1 5346440 SMZICKPYICZLLQ-UHFFFAOYSA-N 323.779 4.760 0 40 DJAB COc1ccc2c(c1)[nH]c1c(/C=C/c3ccccc3)nccc12 5929153 GEBJRZUSAZLWAE-JXMROGBWSA-N 300.361 4.895 0 40 DJAB O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1 6152332 IBCYMDNPXMGQAH-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB O=C(Nc1cccnc1Cl)c1sc2ccccc2c1Cl 6341830 MRFOADKDNXAHSO-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB Cc1ccc(OCCCn2c(C(C)C)nc3ccccc32)cc1 12461746 NMEIPTKNVWUFDM-UHFFFAOYSA-N 308.425 4.937 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1cccs1 12880717 OXFYANJMMOIUQA-LXKVQUBZSA-N 311.406 4.727 0 40 DJAB Cc1cc(C)c(S(=O)(=O)Oc2cccc(C(C)C)c2)c(C)c1 33047980 TWMPBKPQIFOMPP-UHFFFAOYSA-N 318.438 4.503 0 40 DJAB Cc1cc(C)c(NC(=O)NCCSc2ccccc2)c(C)c1 40095782 MHJISYZGOBSQCK-UHFFFAOYSA-N 314.454 4.526 0 40 DJAB CC(C)Sc1ccc([C@@H]2CCCN2C(=O)OC(C)(C)C)cn1 72217478 LCWWOROGVDVXLM-AWEZNQCLSA-N 322.474 4.654 0 40 DJAB Cc1ccc(C(=O)c2ccc(Cl)cc2C)cc1Br 95916461 NYNOFPNSOKKFLM-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB Cc1cccc2[nH]c(-c3cc4c(C)cc(=O)oc4c(C)c3O)cc12 96343737 QJBIUZOKZOASGU-UHFFFAOYSA-N 319.360 4.572 0 40 DJAB CC(/C=C/[C@@]12O[C@@]1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O 100051302 KEEHJLBAOLGBJZ-KYJQPHHRSA-N 316.441 4.814 0 40 DJAB endogenous,world Fc1ccc(NC2[C@@H]3CCC[C@@H]2CN(Cc2ccccc2)C3)cc1 100491729 XDQSNTYKBQQDSI-QZTJIDSGSA-N 324.443 4.538 0 40 DJAB Cc1ccccc1CNC(=O)c1cc2c(ccc3ccccc32)o1 113941289 XNAMSVLNLKLPLG-UHFFFAOYSA-N 315.372 4.824 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)CCc2ccccc2Cl)cc1C 220019531 GSZOYWWZZBFMCV-OAHLLOKOSA-N 315.844 4.767 0 40 DJAB Cc1occc1CN[C@@H](C)c1ccc(C(F)(F)F)nc1Cl 585118575 UNYNSWCMOCCKQG-QMMMGPOBSA-N 318.726 4.506 0 40 DJAB O=C(CCN1CC2CCC(CC2)C1)c1cccc2ccccc12 1615869 WHYBXFMALGJMNG-UHFFFAOYSA-N 307.437 4.535 0 40 DJAB CSc1ncc(SC)c(Nc2ccc(C)c(Cl)c2)n1 1685268 VPLOQWZNSDDBMH-UHFFFAOYSA-N 311.863 4.626 0 40 DJAB CSC(c1ccc(Oc2ccccc2)cc1)=[N+]1CCCCC1 1709596 UUMIQNXNXJBTJY-UHFFFAOYSA-N 312.458 4.785 0 40 DJAB Cc1ccc(CCC(=O)c2ccc(Br)cc2)cc1C 2517643 SMNMKERDPWLJNI-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@@]43CO3)[C@@]2(C)CC1 5377427 HECCEGWAJYZYKW-JRBOJVLQSA-N 314.469 4.858 0 40 DJAB CCCCc1nc2ccccc2n1C(=O)/C=C/c1ccc(C)o1 5696175 NNLLDXYTQBLOPI-OUKQBFOZSA-N 308.381 4.634 0 40 DJAB Cc1csc(N(C(=O)Cc2ccccc2C)c2ccccc2)n1 12796571 FLELWEJYBRWOJB-UHFFFAOYSA-N 322.433 4.667 0 40 DJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(C)c1 20493788 PPSPPNCSKBRAMP-LJQANCHMSA-N 319.404 4.944 0 40 DJAB OC(c1ccccc1)(c1ccccc1)c1cc2ccccc2cn1 21983414 RWDLJYKUQKNPRL-UHFFFAOYSA-N 311.384 4.519 0 40 DJAB CCSc1ccccc1NC(=O)[C@H](C)Oc1cccc(C)c1 22517223 UGGADWWIDNTSSO-AWEZNQCLSA-N 315.438 4.513 0 40 DJAB c1ccc(-c2cnc(CN(Cc3ccco3)C3CCCC3)o2)cc1 40153638 CKEVTBUYCZHJHB-UHFFFAOYSA-N 322.408 4.879 0 40 DJAB Cc1ccc(CC(=O)Nc2ccc(OC3CCCC3)cc2)c(C)c1 223516866 MALLYVMCHQZXPR-UHFFFAOYSA-N 323.436 4.806 0 40 DJAB Cc1cc2nc(C3=CCN(Cc4ccccc4)CC3)oc2cc1C 226250415 OQTYAEGKMGYAJI-UHFFFAOYSA-N 318.420 4.734 0 40 DJAB CCC[C@H](C)[C@@H]1CCCN1Cc1c(C(=O)O)oc2ccccc12 568067145 NJVRIPCEBSKLTO-BBRMVZONSA-N 315.413 4.532 0 40 DJAB O=C(CCC1CCCC1)Nc1ccc(Cc2ccncc2)cc1 60350 KGBIKLHPMHBCMC-UHFFFAOYSA-N 308.425 4.581 0 40 DJAB Clc1ccc(Sc2ncnc3c2[nH]c2ccccc23)cc1 1397140 IAQZVKJPXXSPQY-UHFFFAOYSA-N 311.797 4.916 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1cc(C)nc2ccccc12 2653597 CHWIJOBSDUFZHN-UHFFFAOYSA-N 318.420 4.920 0 40 DJAB O=C(CSc1nc2ccccc2s1)c1c[nH]c2ccccc12 3343865 LDUZPLOPGLNSKO-UHFFFAOYSA-N 324.430 4.753 0 40 DJAB CCc1ccc(N2CCc3c(C)nc4c(OC)cccc4c32)cc1 4051001 QTCISJIWNHTTCA-UHFFFAOYSA-N 318.420 4.808 0 40 DJAB C[C@@H]1CCC[C@@H](C)N1C(=O)CC(c1ccccc1)c1ccccc1 6250151 UALMAMFREKWKOW-QZTJIDSGSA-N 321.464 4.998 0 40 DJAB Cc1ccc(NC(=O)Cc2coc3c(C)c(C)ccc23)c(C)c1 6809889 WXIKPGRWNYTYCS-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB C[C@@H]1CCC[C@@H](C)N1C(=S)Nc1ccc(Cl)cc1Cl 6851544 UKSINYDEJJJIEL-NXEZZACHSA-N 317.285 4.953 0 40 DJAB c1ccc2sc(-c3csc(NC4CCCC4)n3)nc2c1 8326343 CGRLKPPRQSQRMI-UHFFFAOYSA-N 301.440 4.774 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccccc1Cl 12747148 CKPIGQRHPRUCMN-UHFFFAOYSA-N 322.795 4.963 0 40 DJAB CC[C@H](C)Cn1c(COc2cccc(OC)c2)nc2ccccc21 40234503 FKQYPUZUDSWSJT-HNNXBMFYSA-N 324.424 4.670 0 40 DJAB c1csc(-c2nc(CN3CCC[C@H]3C3CCCCC3)co2)c1 48324835 GIULYZIRLQKQDX-INIZCTEOSA-N 316.470 4.948 0 40 DJAB O=C(Oc1ccccc1)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 104228843 WPQOQSWPWMWHQZ-QZTJIDSGSA-N 305.377 4.506 0 40 DJAB O=C(O)c1cccnc1Nc1ccccc1Sc1ccccc1 223177523 JXAFNCVLVCBHSI-UHFFFAOYSA-N 322.389 4.675 0 40 DJAB C[C@@H](NC(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccc1 225320846 XNTFQZGBRNLWTF-GFCCVEGCSA-N 322.235 4.803 0 40 DJAB CC(C)Oc1ccc(NC(=S)NC2CCCCCCC2)cc1 225518000 HBFORMNHQQSLGC-UHFFFAOYSA-N 320.502 4.873 0 40 DJAB CCCCCc1nn2c(C)c(-c3ccc(F)cc3)nc2s1 334160464 FDWGPQLERKLWJW-UHFFFAOYSA-N 303.406 4.638 0 40 DJAB Fc1cc(F)cc(-c2ccc(-c3cc(F)cc(F)c3)nc2)c1 1857788536 WGFSSQDRQUTJCY-UHFFFAOYSA-N 303.258 4.972 0 40 DJAB Cc1cc(C)cc(NC(=O)c2ccc(C)c(Br)c2)c1 38512 AKNAUVTXDXMFNQ-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB O=c1c2cc(Cl)ccc2[nH]c(=S)n1CCC1=CCCCC1 424975 QQJMMIQHXQHJCN-UHFFFAOYSA-N 320.845 4.603 0 40 DJAB Cc1cc(SCC(=O)c2ccccc2F)nc2ccccc12 2551518 YOGPLXHSJKSMSC-UHFFFAOYSA-N 311.381 4.657 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 3554023 GORUTHGXLYFKDH-NSHDSACASA-N 324.207 4.708 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2)cc1 5911628 VFDATWDZUOFCII-KPKJPENVSA-N 313.828 4.793 0 40 DJAB CCn1c(SCc2ccccc2)nnc1-c1cccc(C)c1 19927606 YVMVOKMXCPEENJ-UHFFFAOYSA-N 309.438 4.566 0 40 DJAB CC1CCC(N(C)C(=O)c2csc(-c3cccs3)n2)CC1 25627506 BBJJCMAIDZSEOG-UHFFFAOYSA-N 320.483 4.522 0 40 DJAB O=C(O)c1cccc(-c2ccc(Cl)c(C(F)(F)F)c2)c1 26543919 VSQXJAQDHCHJPP-UHFFFAOYSA-N 300.663 4.724 0 40 DJAB Cc1ccc(-c2nc3ncccn3c2Nc2cccc(Cl)c2)o1 35616410 MLCHJBHTFVMIJG-UHFFFAOYSA-N 324.771 4.695 0 40 DJAB CCN(c1ccc(C(=O)Nc2ccccc2Cl)cc1)C(C)C 58054937 UXSHXHDMAITQBH-UHFFFAOYSA-N 316.832 4.827 0 40 DJAB CC(C)c1ccc(CN[C@@H](C)c2ccccc2-n2cccn2)cc1 89893402 NKLNGKZLTXWUKK-KRWDZBQOSA-N 319.452 4.847 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 107912333 XOHNWTLQHFLLRA-MTTJHQSISA-N 311.469 4.764 0 40 DJAB CO[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@H]12 118933267 GWAKYNSFMRTRCV-DVIXLVCNSA-N 304.474 4.613 0 40 DJAB COc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)cc1C(C)C 167465589 MPLONVREPCJQBG-BOPFTXTBSA-N 307.393 4.620 0 40 DJAB CCCCOc1ccc(Cl)cc1C(=O)Nc1ccccc1 408585117 AKFLUTLCQJJIRW-UHFFFAOYSA-N 303.789 4.771 0 40 DJAB CC(C)(C)C(=O)c1ccc(COc2cc(F)ccc2F)cc1 575242875 SSEKOMDGCLZUDS-UHFFFAOYSA-N 304.336 4.773 0 40 DJAB OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(F)(F)F 1592428 LARLSBWABHVOTC-UHFFFAOYSA-N 321.125 4.792 0 40 DJAB CSc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 2512650 MMRGCZBJIXJNSX-UHFFFAOYSA-N 311.450 4.859 0 40 DJAB CSc1ccc(CCC(=O)c2ccccc2SC)cc1 2516654 JFIXLMJNUNSTLK-UHFFFAOYSA-N 302.464 4.946 0 40 DJAB O=C(c1sc2cc(F)ccc2c1Cl)N1CCCCCC1 3310686 XDSMHUSPIJLRBD-UHFFFAOYSA-N 311.809 4.710 0 40 DJAB Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)N1CCC(C)CC1 4123464 NBKDMBGWUXYCJB-NRFANRHFSA-N 319.452 4.693 0 40 DJAB Cc1cccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c1C 4549144 YYSCZPUTSHJCAJ-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB C[C@@H](O)c1ccc(-c2ccc(CN[C@H](C)c3ccccc3)o2)cc1 7540839 UEPUPVDFVCEWJI-HZPDHXFCSA-N 321.420 4.851 0 40 DJAB COc1ccccc1-c1nnc(SC/C=C/c2ccccc2)o1 8314476 ADYOYUACFWOBHG-JXMROGBWSA-N 324.405 4.551 0 40 DJAB CCCCC(=O)Nc1cc(C)c(O)c(-c2nc3ccccc3o2)c1 9575243 WHIBPOJMULLUEW-UHFFFAOYSA-N 324.380 4.638 0 40 DJAB Cc1ccccc1SCC(=O)N[C@@H](c1ccccc1)C(C)C 12947252 HDMKPRXPXQWTNS-LJQANCHMSA-N 313.466 4.601 0 40 DJAB COc1cc2c(cc1NC(=O)c1ccsc1)oc1ccccc12 13020809 IPQNPVVRWNEENW-UHFFFAOYSA-N 323.373 4.908 0 40 DJAB Cc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1 13788629 BPURXFPVCQYBHT-UHFFFAOYSA-N 310.344 4.823 0 40 DJAB Cc1c(Cl)cccc1NC(=S)Nc1ccc2c(c1)CCC2 13812803 MYXKQSLHDSMXHU-UHFFFAOYSA-N 316.857 4.946 0 40 DJAB COc1ccc2cc(CN(C)c3ccccc3)c(Cl)nc2c1 14672795 AQHDBWAUAKYGMC-UHFFFAOYSA-N 312.800 4.533 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)[C@H](C)Sc2ccccc2)c(C)c1 20105337 XCNWFCWEGQEULC-CVEARBPZSA-N 313.466 4.661 0 40 DJAB CSc1ccc(NC(=S)Nc2cccc(F)c2C)cc1 71326049 QWMJFKLTWSWTIQ-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB CC1(C)CC2=Nc3ccccc3N[C@H](c3ccccn3)C2=C(O)C1 100630160 BHSLJCDDAYDDPR-LJQANCHMSA-N 319.408 4.953 0 40 DJAB CCSc1ccccc1C(=O)N[C@@H](C)c1ccc(C)cc1C 113958391 VHDUNAVOFITAAY-HNNXBMFYSA-N 313.466 4.906 0 40 DJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1C 216237507 VOAMZTHRPSUGTG-IBGZPJMESA-N 319.404 4.944 0 40 DJAB O=C(Nc1cccs1)N1CCS[C@H](c2cccs2)CC1 219531070 CQDBHARHIISDRA-LBPRGKRZSA-N 324.496 4.522 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c1 223738162 DTFWIKAKSQGIPN-INIZCTEOSA-N 323.436 4.588 0 40 DJAB Clc1ccc2c(ccn2CCSCc2cccnc2)c1 573972258 WKMMKTKADQYAEL-UHFFFAOYSA-N 302.830 4.623 0 40 DJAB Clc1ccc(CSc2ccc(Cl)nn2)c(Cl)c1 480212 JLCCEYPKAXJGTJ-UHFFFAOYSA-N 305.617 4.729 0 40 DJAB CC(=O)O[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 1725009 LACTUJJQLQXLNT-INIZCTEOSA-N 309.192 4.840 0 40 DJAB O=C(O)c1cc(-c2ccccc2)nc2c(C(F)(F)F)cccc12 2536641 XAFQAVSXMYZKPP-UHFFFAOYSA-N 317.266 4.619 0 40 DJAB Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cl 6866290 XFXDBMKGOQCQAR-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB COc1cccc(/C=C/C(=O)Nc2ccc3ccccc3c2)c1 6887059 JGZDPGALCHCTJT-FMIVXFBMSA-N 303.361 4.500 0 40 DJAB Clc1ccc(-c2csc3ncnc(NC4CC4)c23)cc1 8148436 YELWDIYTAYEOAD-UHFFFAOYSA-N 301.802 4.586 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)N2CCc3ccccc32)cc1 10433943 IXPCLHPVTQWGHD-UHFFFAOYSA-N 307.437 4.506 0 40 DJAB CCCc1cc(-c2nnc(-c3ccccc3F)o2)sc1C 12915089 QCMMUVYPBWVXCB-UHFFFAOYSA-N 302.374 4.865 0 40 DJAB C[C@@H](NC(=O)C[C@H]1C=CCC1)c1ccc(-c2ccccc2)cc1 23200134 ADTZXBQRGRUQHO-SJORKVTESA-N 305.421 4.887 0 40 DJAB Cc1cc(C)cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c1 32994580 WECCCYKEKGKABX-UHFFFAOYSA-N 311.469 4.640 0 40 DJAB Cc1ccccc1[C@H]1CCCN1C(=O)Nc1cccc(C)c1C 36620989 NLFMZDXEZGIAMD-LJQANCHMSA-N 308.425 4.981 0 40 DJAB O=C(Nc1cccc2cnccc12)N1CCC[C@@H]1c1ccsc1 45953598 OKXKNGRTXIDBSR-QGZVFWFLSA-N 323.421 4.665 0 40 DJAB CCCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)c(O)c1 70462042 DSQDRIOYMGYJDY-UHFFFAOYSA-N 324.380 4.638 0 40 DJAB Cc1nc(Sc2ccccc2)ccc1[C@H](O)c1ccccc1 72224227 MICGYSQOAYMIMS-LJQANCHMSA-N 307.418 4.623 0 40 DJAB S=C(Nc1cccc(Cl)c1)NC1(c2ccco2)CCCC1 225844774 NDFCEVIEXQZHTE-UHFFFAOYSA-N 320.845 4.689 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)C1 253595409 CZNYAUISFXWYCE-XXWVXFISSA-N 318.501 4.595 0 40 DJAB Fc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccccc1Cl)N2 409190232 QFSVDSFDMHSTLU-OAUYIBNBSA-N 303.764 4.724 0 40 DJAB CCN(Cc1ccccc1)C(=O)c1cc(Cl)ccc1Cl 60710 RBIMHYSPJIJWQX-UHFFFAOYSA-N 308.208 4.656 0 40 DJAB S=c1oc2ccccc2n1Cn1c(=S)oc2ccccc21 114535 JYDPUGPUPRYUPM-UHFFFAOYSA-N 314.391 4.747 0 40 DJAB CC(C)c1ccccc1NC(=O)c1cccc(Br)c1 288625 FTERTLMEECRGQB-UHFFFAOYSA-N 318.214 4.825 0 40 DJAB Cc1cccc(NC(=O)[C@H]2[C@H](c3ccccc3)C2(Cl)Cl)c1 3058348 UPTDKHXVIIBWJS-LSDHHAIUSA-N 320.219 4.521 0 40 DJAB COc1cc(SC)ccc1C(=O)Nc1cccc2ccccc12 3417871 QMBVIQDHUKWVND-UHFFFAOYSA-N 323.417 4.823 0 40 DJAB FC(F)(F)c1ccccc1Nc1nc(-c2ccncc2)cs1 4688519 SCLWQFGBWRCUOW-UHFFFAOYSA-N 321.327 4.968 0 40 DJAB CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 5854594 XLWWERNKTLITEF-JOCLIGHLSA-N 320.473 4.952 0 40 DJAB biogenic,in-vitro CC(=O)N(c1ccc(Cl)cc1)c1nc2ccccc2s1 6053918 VJJHNQOFSJSZEB-UHFFFAOYSA-N 302.786 4.634 0 40 DJAB C[C@@H]1C[C@@H](NC(=O)c2ccc(F)c3ccccc23)CC(C)(C)C1 6183247 LEJVSUHJFOYJJL-ZIAGYGMSSA-N 313.416 4.924 0 40 DJAB CC(C)c1ccc(NC(=S)NCc2ccccc2Cl)cc1 7528529 TZRAVFMQYARMER-UHFFFAOYSA-N 318.873 4.950 0 40 DJAB Cc1cc2nc(Oc3cccc(Cl)c3)c3ccccc3n2n1 7737813 AUWAIVAHNGWKIX-UHFFFAOYSA-N 309.756 4.637 0 40 DJAB CCOc1cc(Sc2ccc(Cl)cc2)c(C=O)cc1OC 8729774 YSNMZMBNNDIXLQ-UHFFFAOYSA-N 322.813 4.711 0 40 DJAB CC(C)(C)C(=O)Nc1ccc2oc(-c3ccccc3F)nc2c1 9141350 IYDKHUYIFRTEFK-UHFFFAOYSA-N 312.344 4.619 0 40 DJAB Cc1cc(Br)cc(C)c1NC(=O)C1CCCCC1 10778838 INNYRLVBOHMVMN-UHFFFAOYSA-N 310.235 4.585 0 40 DJAB Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1C 11916775 BZJXOFJNNRNAAF-UHFFFAOYSA-N 324.355 4.658 0 40 DJAB COCc1cc(Sc2ccc(C)cc2)nc(-c2ccccc2)n1 12955127 YJAVWYQNIQRGKC-UHFFFAOYSA-N 322.433 4.750 0 40 DJAB CC(C)Sc1ccccc1C(=O)NCCC1=CCCCC1 13847313 GGHMDBOALKAIAQ-UHFFFAOYSA-N 303.471 4.807 0 40 DJAB Cc1cc(C)c(NC(=O)c2ccc3ccccc3n2)c(Cl)c1 14669439 CGVCUSAIGGHMHY-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB Cc1c2c(c(C)n1-c1ccccc1)[C@]1(CCCC[C@H]1C)NCC2 15525255 VPMXRBXAQBXEOI-QVKFZJNVSA-N 308.469 4.645 0 40 DJAB C[C@@H](c1ccccc1)N(C)C(=O)Cc1ccc2ccccc2c1 15544205 IIRCJPPKSRDPBP-INIZCTEOSA-N 303.405 4.602 0 40 DJAB C[C@@H](CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12)CC(=O)O 31157798 FVXAJZRADGVLQM-KXOXPVICSA-N 322.489 4.649 0 40 DJAB biogenic,in-vitro CC(C)(CCN[C@@H]1CCOC(C)(C)C1)Cc1ccc(Cl)cc1 32074043 QENHOMDDHPVLAD-QGZVFWFLSA-N 323.908 4.846 0 40 DJAB O=C(c1cc(Cl)ccc1Cl)N1CCC[C@@H]1c1ccccc1 32889948 KYWVGHZRKHPFIN-MRXNPFEDSA-N 320.219 4.971 0 40 DJAB COc1ccc(Br)cc1CNc1cccc(C)c1C 37301589 BHKDZUHGGACELF-UHFFFAOYSA-N 320.230 4.687 0 40 DJAB O=C([C@@H]1CCCc2ccccc21)N1CCC[C@@H]1c1ccsc1 46911839 LWAFVQGHRIOZSZ-QZTJIDSGSA-N 311.450 4.532 0 40 DJAB CCOC(=O)c1ccc(Nc2ccnc3ccc(CC)cc23)cc1 62719687 SMXKWGRLNKEGJM-UHFFFAOYSA-N 320.392 4.718 0 40 DJAB COc1ccc(C)c(NC(=S)Nc2cccc(Cl)c2C)c1 71761776 OWJMKGZBHLHJGF-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB Cc1cc(-n2cccc2)ccc1-c1cc2ccccc2oc1=O 226280724 WFLWKKIOIMWGCH-UHFFFAOYSA-N 301.345 4.559 0 40 DJAB CC(=O)c1c(F)cccc1N(C)Cc1cccc2ccccc12 515480035 BZEOVEUTQPHUMU-UHFFFAOYSA-N 307.368 4.818 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(F)cc1 363035 MZAUFMUASXTVNJ-UHFFFAOYSA-N 319.379 4.986 0 40 DJAB Cc1cc(C)c(NC(=O)CSCc2ccccc2C)c(C)c1 382505 GQNXWRQZSPQUCA-UHFFFAOYSA-N 313.466 4.792 0 40 DJAB Cc1c([C@H]2[C@@H](CCN)C2(C)C)c2ccc3ccccc3c2n1C 2450744 QURQMAIZWUYVAP-IEBWSBKVSA-N 306.453 4.728 0 40 DJAB O=C(CCc1cc(F)c(F)c(F)c1)c1cc(F)cc(Cl)c1 2517871 FWFAIDNCYQPOLM-UHFFFAOYSA-N 316.681 4.712 0 40 DJAB CCOc1ccc(NC(=O)Cc2coc3cc(C)c(C)cc23)cc1 5558801 BBZOLOVKCWVFCH-UHFFFAOYSA-N 323.392 4.630 0 40 DJAB CC(=O)c1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1 10433823 UYBOFNXISFMHPP-UHFFFAOYSA-N 309.409 4.584 0 40 DJAB CCSc1ccccc1NC(=O)c1ccccc1SC 20048202 NPPILQNBTZAGJS-UHFFFAOYSA-N 303.452 4.773 0 40 DJAB COC(=O)c1cc(Nc2ccc(C)c(C)c2)c2cccc(C)c2n1 38487132 KTMJOLCRFDSMKA-UHFFFAOYSA-N 320.392 4.690 0 40 DJAB Cc1cc(C)c(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(C)c1 40095799 FSUQRTUDBGHSLE-IRXDYDNUSA-N 300.446 4.656 0 40 DJAB Cc1c(F)cccc1NC(=S)Nc1cccc(Cl)c1F 71326023 OHXSIJJQHWYFAB-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB O=C(Cc1ccc2ccccc2c1)Nc1cccc2[nH]ccc12 75126527 WAXUWLHUDNTDMU-UHFFFAOYSA-N 300.361 4.502 0 40 DJAB C[C@@H](N[C@H]1CCSc2ccc(Cl)cc21)c1cncc(F)c1 95421079 OGYJXZRTULVSHY-BMIGLBTASA-N 322.836 4.762 0 40 DJAB Cc1cc(C)c(C(=O)N2CCC(Cc3ccccc3)CC2)cc1C 225641564 XODYWVXTUOAULP-UHFFFAOYSA-N 321.464 4.707 0 40 DJAB COc1ccc(NC(=O)Oc2ccc(C)c(C)c2)cc1Cl 60421 AHDQIWNFLJUMAB-UHFFFAOYSA-N 305.761 4.576 0 40 DJAB Cc1cccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1 349664 CNGUIGYTWNDWCW-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1ccc(OCC(C)C)cc1 568638 KXODTHXBMFINCK-UHFFFAOYSA-N 317.816 4.936 0 40 DJAB CCOC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12 1622205 QJGHTMTYBIIAIH-UHFFFAOYSA-N 305.377 4.695 0 40 DJAB CCOC(=O)CCCCCCC(=O)c1cccc2ccccc12 2378947 HESSMGIRCGDOPS-UHFFFAOYSA-N 312.409 4.926 0 40 DJAB CCCOc1ccc(NC(=O)c2cccs2)cc1OCCC 3336778 JGZBOAHNRNLTIE-UHFFFAOYSA-N 319.426 4.578 0 40 DJAB C[C@H](Sc1nc2ccccc2o1)C(=O)c1ccc2c(c1)CCC2 8427802 KXTFWCWHZPIQHM-LBPRGKRZSA-N 323.417 4.680 0 40 DJAB Cc1ccc(C)c(CSCCC(=O)Nc2ccccc2F)c1 13017556 SSORBMZZRWNYJC-UHFFFAOYSA-N 317.429 4.705 0 40 DJAB CSc1cccc(NC(=O)/C=C/c2ccc([C@H]3C[C@@H]3C)o2)c1 16233577 ABSGVVHPUAMMMI-MHGNPFJOSA-N 313.422 4.777 0 40 DJAB COc1cccc(NC(=S)Nc2cccc(C(C)C)c2)c1 16243488 RPLKARLAQKTANM-UHFFFAOYSA-N 300.427 4.628 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=O)Nc1cccc(C(F)(F)F)c1 16609744 AANHEIOPUAERNC-NSHDSACASA-N 320.314 4.689 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cccc(C)c1C 22520583 IWAXUWAMYYBHLK-SFHVURJKSA-N 311.425 4.716 0 40 DJAB O=C(CC1CCCCC1)N(Cc1ccc2cc[nH]c2c1)C1CC1 32104622 XCUZJQPWFDBPFR-UHFFFAOYSA-N 310.441 4.629 0 40 DJAB C/C=C/c1ccc(OCc2ncc(-c3ccccc3)o2)c(OC)c1 32957875 JSMPOHVIAKDRHT-XVNBXDOJSA-N 321.376 4.962 0 40 DJAB O=C(Nc1cccs1)N(Cc1ccsc1)Cc1ccco1 42382093 JMCIEUHIEPGRAH-UHFFFAOYSA-N 318.423 4.637 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(Cl)cc1Cl 59239539 ZXKCPJJFBWSKAG-UHFFFAOYSA-N 302.245 4.938 0 40 DJAB CC1=Nc2c(c(O)nn2C(C)C)[C@H](c2ccccc2Cl)S1 71284250 YYPKTDWPIRGDRW-ZDUSSCGKSA-N 321.833 4.709 0 40 DJAB Cc1ccccc1CN1CC=C(c2c[nH]c3ccccc23)CC1 89689349 CRHRFJGLHFOJDM-UHFFFAOYSA-N 302.421 4.766 0 40 DJAB COc1ccc(Cl)cc1C(=O)c1c(Cl)cccc1Cl 95916314 IBFXUJGPVKIZCA-UHFFFAOYSA-N 315.583 4.886 0 40 DJAB Cc1nc2ccc(NC(=O)c3ccc(Cl)s3)cc2s1 263532 BZURPQJZNIHMQG-UHFFFAOYSA-N 308.815 4.572 0 40 DJAB CCN(C(=O)c1ccccc1C)c1nc(-c2ccccc2)cs1 882036 BAZBYOMQQKURHV-UHFFFAOYSA-N 322.433 4.785 0 40 DJAB CCN(CC)CCOc1ccc(CCCc2ccccc2)cc1 1758897 PJMNWLLSNLAFGV-UHFFFAOYSA-N 311.469 4.583 0 40 DJAB CCC(C)(C)NC(=O)CSc1cccc2cccc(Cl)c12 2624593 GVDHSGMKMZJUAK-UHFFFAOYSA-N 321.873 4.890 0 40 DJAB CSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12 3063739 SKYDATQYNLWTJC-UHFFFAOYSA-N 300.814 4.596 0 40 DJAB Fc1ccc(/C=C2\CCC[C@H]3C2=NN[C@H]3c2ccc(F)cc2)cc1 4258563 MYPOZLOTBKKEHR-WIGMZFAJSA-N 324.374 4.849 0 40 DJAB CCCC[C@H](CC)CNC(=O)COc1ccc(C(C)(C)C)cc1 5951737 PVTYWJAHAPMMIQ-INIZCTEOSA-N 319.489 4.696 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1cccc(Cl)c1 11637163 SPFQRBRVOVJMBL-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB O=C(O)c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 11800812 CHYIWRZSMRRKPU-UHFFFAOYSA-N 312.752 4.770 0 40 DJAB c1ccc(CCn2c(Cc3cccs3)nc3ccccc32)cc1 12570122 BIBSHIZNVQNZSK-UHFFFAOYSA-N 318.445 4.931 0 40 DJAB Cc1cc(C(=O)O)c2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2 19819537 DQFJIJJKVUNVCH-FQEVSTJZSA-N 309.409 4.593 0 40 DJAB Cc1cccc(NC(=O)c2c(C)noc2-c2ccccc2)c1C 35671411 WGZGLLSSSXZFRN-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Fc1ccc2nc(Cc3ccc(Br)cc3)sc2c1 73638835 WIAIJALCDVOMRY-UHFFFAOYSA-N 322.202 4.789 0 40 DJAB COc1ccc(N[C@@H](C)c2ccccn2)cc1Cc1ccccc1 95457152 LNXYHGHVYXHVIJ-INIZCTEOSA-N 318.420 4.854 0 40 DJAB Fc1ccccc1[C@H](Nc1ccccn1)c1c[nH]c2ccccc12 95563390 GLMIIVXMUSOTAQ-FQEVSTJZSA-N 317.367 4.904 0 40 DJAB COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(c1ccccc1)c1ccccc1 103747009 BOZWAKWZQFHBHI-MMKMLUHNSA-N 320.432 4.654 0 40 DJAB ClC1=C(Cl)[C@]2(Cl)CC[C@@]1(Cl)C2(Cl)Cl 104132681 QQCRUPWXPBONTC-OLQVQODUSA-N 300.827 4.612 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2ccc(C)cc2[C@H](C)CC1(C)C 260624792 USXLOKWFXRYCED-QAPCUYQASA-N 317.473 4.819 0 40 DJAB O=C(Cc1ccccc1)c1cccc(OCc2cccc(F)c2)c1 575357579 MJHKDQZVUGZJKJ-UHFFFAOYSA-N 320.363 4.830 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 357347 ZQLBUJQGMJZHDD-LLVKDONJSA-N 324.207 4.708 0 40 DJAB COc1cccc(CCC(=O)c2cccc(Cl)c2Cl)c1 2516529 KBGLSTBUAICBNO-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1Cl 3549011 SWQZKQPFEADYOI-UHFFFAOYSA-N 311.715 4.502 0 40 DJAB Cc1cc(C)c(NC(=O)CSCc2ccc(F)cc2)c(C)c1 7146345 IEZXQKMLMKZRPZ-UHFFFAOYSA-N 317.429 4.623 0 40 DJAB CCCCNCc1ccc(OCc2ccccc2Cl)cc1 7261701 SKKROYHCMDQVMS-UHFFFAOYSA-N 303.833 4.809 0 40 DJAB COc1cccc(-c2nc(-c3ccc(OC)c(F)c3)cs2)c1 7274270 ZGIZAUUNUKCLGY-UHFFFAOYSA-N 315.369 4.633 0 40 DJAB Cc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(C)o2)c1 7885255 XCMJIZQNIDNJPU-IBGZPJMESA-N 318.376 4.668 0 40 DJAB CCc1ccc2nc(C)c(CN3CCCC[C@@H]3CC)c(O)c2c1 8714148 UTOOHWPQRGUXJH-INIZCTEOSA-N 312.457 4.576 0 40 DJAB Cc1c(C(=O)N[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)oc2ccccc12 12779275 LMOJECWZJBKWAK-ZSOFBXJNSA-N 311.425 4.686 0 40 DJAB Cc1ccsc1-c1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 12891378 QNPISWNGFMSVKY-UHFFFAOYSA-N 324.430 4.689 0 40 DJAB O=C(Nc1cccc2ccccc12)N1CC[C@H]2CCCC[C@@H]2C1 16544918 QCTKFFQCFGWNQO-NVXWUHKLSA-N 308.425 4.884 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N(C)C1CCCC1 20106244 BMRSVCDEQDSLKV-OAHLLOKOSA-N 311.878 4.612 0 40 DJAB CCc1cccc(N[C@H](C)C(=O)Nc2cccc3ccccc23)c1 25425643 DWJUQPDSKAUWRF-OAHLLOKOSA-N 318.420 4.841 0 40 DJAB CCCOc1ccc(C(=O)Nc2ccc(C)c3ncccc23)cc1 31093451 KVYLEKRZRRORJZ-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB C[C@H](Nc1ccc(-c2ccccc2)cc1)c1nc(C2CC2)no1 56142951 LUWNBXZOPOXXOC-ZDUSSCGKSA-N 305.381 4.787 0 40 DJAB CC[C@H](c1ccccc1)[C@@H]1CCCN1c1cc(Cl)nc(C)n1 72318928 JMCCOLNASMVXQJ-CVEARBPZSA-N 315.848 4.601 0 40 DJAB Cc1ccc(N(Cc2ccco2)Cc2nc3ccccc3o2)cc1 84150451 QMHWDTXQHOAEPP-UHFFFAOYSA-N 318.376 4.936 0 40 DJAB CC(C)(C)c1ccc([C@@H](O)c2ccccc2Br)cc1 95730043 NTDWLWNXNMZNRB-MRXNPFEDSA-N 319.242 4.828 0 40 DJAB CC(C)c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 95917065 JKXZTUIYQMAKET-UHFFFAOYSA-N 314.253 4.737 0 40 DJAB Fc1c(Cl)cccc1OCc1ccccc1Br 167225946 IFUMYDCNOPBGGY-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 225697298 NQRMLPLRLTWDJN-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 408588415 WCIOOMYEMGHQCB-UHFFFAOYSA-N 310.180 4.644 0 40 DJAB Cc1ccc(NC(=O)CSCc2ccc(F)cc2)cc1Cl 408603590 RVCQSOLZLSUGBW-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB COc1ccc([C@H](c2c(C)[nH]c3ccccc23)N2CCCC2)cc1 72144 RFIZQHLXAMDZNS-OAQYLSRUSA-N 320.436 4.670 0 40 DJAB CCN(CC)Cc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1 568243 WXZSRLVLWSWIKU-UHFFFAOYSA-N 324.468 4.904 0 40 DJAB Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1 1013597 TWBFFFYWUOSSIU-UHFFFAOYSA-N 323.436 4.894 0 40 DJAB CCc1ccc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1 1090618 HLDVQPPMWKOUCS-KRWDZBQOSA-N 317.841 4.681 0 40 DJAB COc1cccc(CCC(=O)c2cc(Cl)ccc2Cl)c1 2516531 ZZBYNJBTDWJSFU-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1ccc(OCCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 2635610 WAICOFRDYHMZGT-UHFFFAOYSA-N 324.207 4.709 0 40 DJAB Cc1cc(C)c(S(=O)(=O)c2ccccc2C(C)C)c(C)c1 3153776 VKNASMSYDCERRE-UHFFFAOYSA-N 302.439 4.568 0 40 DJAB CC(C)c1ccccc1NC(=S)N(C)Cc1cccc(F)c1 3330326 QOYMGMUMMXEIDT-UHFFFAOYSA-N 316.445 4.778 0 40 DJAB CCN1CCc2c([nH]c3ccccc23)[C@H]1c1c[nH]c2ccccc12 4089688 DYSVOABAIBRTPV-OAQYLSRUSA-N 315.420 4.617 0 40 DJAB biogenic C[n+]1c(/C=C\c2ccc(O)c3ccccc23)ccc2ccccc21 5049315 OGLBNDLJXJPJEF-UHFFFAOYSA-O 312.392 4.694 0 40 DJAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccccc1Cl 5601905 OGTOZAYMCMZNHE-UHFFFAOYSA-N 323.845 4.573 0 40 DJAB Cc1oc(-c2cccs2)nc1CN1c2ccccc2C[C@H]1C 11048781 CCQCQSPHQFEPJS-GFCCVEGCSA-N 310.422 4.663 0 40 DJAB CCCc1cc(C(=O)Nc2cccc3ncccc23)sc1C 14897070 FVVNBVHSVFSDJM-UHFFFAOYSA-N 310.422 4.810 0 40 DJAB CSc1ccccc1C(=O)N[C@H](C)c1ccc(Cl)s1 40074624 UGXYTXHMWMBSDF-SECBINFHSA-N 311.859 4.614 0 40 DJAB O=C(c1cccc2ccccc12)N1CCC(c2ccsc2)CC1 75157120 IWHLCRVHBJEOQG-UHFFFAOYSA-N 321.445 4.921 0 40 DJAB O=C(c1ccco1)c1coc2ccc(OCc3ccccc3)cc12 96184087 OTDRROLOHKVXRY-UHFFFAOYSA-N 318.328 4.836 0 40 DJAB Cc1cc(C(=O)O)cc(C)c1OCc1cccc2ccccc12 216725919 QCTUJMWXKWVQHH-UHFFFAOYSA-N 306.361 4.734 0 40 DJAB Cc1c(C(=O)O)c2ccccc2n1Cc1ccc2ccccc2c1 216947754 NMQSTPAEYUADMR-UHFFFAOYSA-N 315.372 4.849 0 40 DJAB C[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCC2 223243303 NWCHZFFJHSEHLX-LBPRGKRZSA-N 314.816 4.711 0 40 DJAB CCOc1ccc(C(=O)O)cc1CSc1ccc(Cl)cc1 224669281 SUKIDOSOXZBILO-UHFFFAOYSA-N 322.813 4.729 0 40 DJAB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(O[C@H](C)CC)cc1 225687650 MJTVYQQRYFCCEG-BEFAXECRSA-N 321.461 4.644 0 40 DJAB C[C@H](NC(=O)CSc1ccc2ccccc2c1)c1ccccc1 2628271 ZLPCMAKTPYPZOG-HNNXBMFYSA-N 321.445 4.809 0 40 DJAB CCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21 2732560 YNAMVMNUMHXXAX-UHFFFAOYSA-N 319.330 4.754 0 40 DJAB CN(C)c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 3055706 LYDNCUTUGMALOW-UHFFFAOYSA-N 321.424 4.767 0 40 DJAB O=C(c1ccc(Cl)cc1Cl)N1CC[C@@H]2CCCC[C@@H]2C1 3165490 VCBYRNHGLCVBDQ-NWDGAFQWSA-N 312.240 4.646 0 40 DJAB CN(C)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 3182792 UVOLZUXECMMTLQ-UHFFFAOYSA-N 324.211 4.703 0 40 DJAB CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 4292912 STRCYECQHUNYRH-WDPSMDGFSA-N 314.469 4.724 0 40 DJAB CCN(CC)CC[C@@](O)(c1cccc(Cl)c1)C1CCCCC1 6382373 HPMJHIWKEQZLMW-IBGZPJMESA-N 323.908 4.840 0 40 DJAB C[C@H]1CCC[C@H](C)N1C(=S)Nc1ccc(Cl)cc1Cl 6853232 UKSINYDEJJJIEL-UWVGGRQHSA-N 317.285 4.953 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)CNc1cccc2ccccc12 7955182 ZDSDQZFARIAOTM-UHFFFAOYSA-N 324.811 4.852 0 40 DJAB O=C1C[C@H](c2cccc(OC3CCCC3)c2)c2sccc2N1 12428838 ORWSPEDUPJQHAQ-OAHLLOKOSA-N 313.422 4.544 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1ccccc1 12488414 OCCFOXRXTFSTPB-INIZCTEOSA-N 319.857 4.527 0 40 DJAB O=C(Nc1ccc(F)c(F)c1F)c1ccc(Cl)cc1Cl 15002813 RJCDAWOHFKLQQW-UHFFFAOYSA-N 320.097 4.663 0 40 DJAB CC(C)CC[C@H](C)NC(=S)Nc1ccc(F)c(Cl)c1 16238426 GQTSKHZAWVSQAZ-JTQLQIEISA-N 302.846 4.590 0 40 DJAB Cc1ccc(NC(=O)c2cccnc2Nc2ccccc2F)cc1 22053842 CAKZVVJXBFJDCK-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB CC(C)CN1CCCC[C@H]1c1cccnc1N(C(C)C)C(C)C 72213039 YPQKJODGFRVRMD-IBGZPJMESA-N 317.521 4.888 0 40 DJAB C[C@@H](c1ccccc1F)[S@@](=O)Cc1ccc(Cl)s1 78556136 UBVYZQFRQAOGFT-NIVTXAMTSA-N 302.823 4.551 0 40 DJAB CC(C)n1cc([C@@H](C)N[C@@H](c2cc(F)ccc2F)C2CC2)cn1 95423502 OJHHHJACNCQITD-KZULUSFZSA-N 319.399 4.544 0 40 DJAB CCCCN(CCCC)c1cc(C)nc(-c2ccccc2O)n1 100791450 VCYWCPQVFKSMRU-UHFFFAOYSA-N 313.445 4.564 0 40 DJAB Cc1ccn2c(NC3CCCCC3)c(-c3ccc(C)o3)nc2c1 101316710 YFGUWEUDSDWFJF-UHFFFAOYSA-N 309.413 4.956 0 40 DJAB CC(C)c1ccc(NC(=S)NCCSC(C)(C)C)cc1 225350015 RGTPWIZNWKAFEZ-UHFFFAOYSA-N 310.532 4.628 0 40 DJAB Cc1sc2ncnc(Nc3ccc(OC(C)C)cc3)c2c1C 144604 OFEWXYNCPPWHRM-UHFFFAOYSA-N 313.426 4.839 0 40 DJAB CC(C)c1ccccc1NC(=O)CCc1c[nH]c2ccccc12 2646329 BWUHAFCYSBSVRF-UHFFFAOYSA-N 306.409 4.863 0 40 DJAB O=C(Oc1ccccc1)Oc1ccc(OCc2ccccc2)cc1 3227701 BLCLLDKDKFSRLU-UHFFFAOYSA-N 320.344 4.843 0 40 DJAB Cc1cc(Nc2ccc(F)cc2)n(-c2nc3ccccc3s2)n1 3306105 UIUVIEHJADVNSB-UHFFFAOYSA-N 324.384 4.673 0 40 DJAB Cc1ccc2c(CC(=O)Nc3ccccc3Cl)coc2c1C 6809886 DTHSAOWSABRDAZ-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1 6860523 SRFPNVXCGAMPDF-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCCOc1ccc(CNc2ccccc2Cl)cc1OC 6942207 TZGKCUPNEHKXEY-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cc(C)cc(C)c1 8040933 UFNRFMZPUDRKPQ-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CN(Cc1ccc(Cl)c(Cl)c1)Cc1nc2ccccc2o1 8532211 SAUMJQRXGZVJGR-UHFFFAOYSA-N 321.207 4.767 0 40 DJAB Cc1cc(NC(=O)C2=Cc3ccccc3OC=C2)ccc1Cl 12274556 ULXHSPOEBVHSPA-UHFFFAOYSA-N 311.768 4.577 0 40 DJAB Cc1ccc2c(C)c(C(=O)Nc3cccc4cccnc34)oc2c1 15835455 HODNGODRFGDDJQ-UHFFFAOYSA-N 316.360 4.850 0 40 DJAB CC[C@@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(OC)cc1 18173826 NFCYCURVGCXWIW-MRXNPFEDSA-N 318.804 4.621 0 40 DJAB CCCCOc1ccccc1NCCOc1cc(C)ccc1C 19738483 AEIUGEYYGKFNHG-UHFFFAOYSA-N 313.441 4.973 0 40 DJAB COc1ccc(CNc2ccc(Cl)cc2Cl)cc1OC 20556085 OEFJZLNIZIPDDS-UHFFFAOYSA-N 312.196 4.623 0 40 DJAB C[C@@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccc(F)cc1 29111069 RBAQVMNUEGPEFS-OAHLLOKOSA-N 311.400 4.515 0 40 DJAB c1c[n+](C2CCCCC2)ccc1-c1cc[n+](C2CCCCC2)cc1 30836051 LEGYCEYRUDTBMC-UHFFFAOYSA-N 322.496 4.939 0 40 DJAB COc1ccccc1NC(=O)CSc1cccc2ccccc12 32692475 CEIXOIGRSRGJNY-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB Cc1ccccc1[C@@H]1CCCN1Cc1ncc(-c2ccccc2)o1 40153674 XADQFKRBOCONMW-IBGZPJMESA-N 318.420 4.987 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)N(Cc1ccco1)C1CC1 40526087 QDLFKAFLQRDHMQ-UHFFFAOYSA-N 312.413 4.908 0 40 DJAB CCOc1cccc(NC(=O)c2cc(-c3ccccc3)oc2C)c1 59459368 HPMCCUPFTCUXER-UHFFFAOYSA-N 321.376 4.906 0 40 DJAB Cc1cc(C)c(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1C 223259526 LYWLSEXRRWOSND-MRXNPFEDSA-N 307.437 4.592 0 40 DJAB Cc1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1N 225172202 OZRVOYHSCQKODJ-UHFFFAOYSA-N 307.397 4.592 0 40 DJAB CCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCC)cc1 225748474 UKLCCNPDPFRWIO-IBGZPJMESA-N 321.461 4.789 0 40 DJAB COc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 2573172 ZJZCGGNUYGEJAZ-UHFFFAOYSA-N 300.358 4.701 0 40 DJAB Cc1cc(C)cc(NC(=O)CSc2ccc(Cl)cc2)c1 4114061 VUSQVFUKLLGMPR-UHFFFAOYSA-N 305.830 4.688 0 40 DJAB CCc1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1 5471026 VWXYBUCPWTZMPF-UHFFFAOYSA-N 311.425 4.564 0 40 DJAB C[C@H]1CCCCN1C(=O)Cc1coc2ccc3ccccc3c12 6509555 CLCAFZCRGXAWQY-AWEZNQCLSA-N 307.393 4.530 0 40 DJAB CC(C)c1ccccc1NC(=O)c1cnc(Cl)c(Cl)c1 7967072 UDVYRYXBUQWXJD-UHFFFAOYSA-N 309.196 4.764 0 40 DJAB Cc1ccc(NC(=O)N[C@H](C)c2ccc(F)cc2)cc1Cl 9499480 MMMFNNBWNIFPFZ-LLVKDONJSA-N 306.768 4.670 0 40 DJAB C[C@H](Sc1nncn1-c1cccc(Cl)c1)c1ccccc1 12557912 YPYGICJDEFRPPE-LBPRGKRZSA-N 315.829 4.774 0 40 DJAB Nc1cc(C(F)(F)F)ccc1Oc1ccc(F)c(Cl)c1 14629492 BXCMXXDAPNMQMW-UHFFFAOYSA-N 305.658 4.872 0 40 DJAB Cc1ccc(CCC(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 20457080 BWVPLTBRZLOTKP-FQEVSTJZSA-N 309.453 4.831 0 40 DJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(C)c(Cl)c1 20458988 GYPCPWKLZIQUQN-MRXNPFEDSA-N 321.779 4.584 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)no2)cc1 27580998 QCLYKQZLGVTFET-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB CCN(Cc1cccc(Cl)c1)Cc1ncc(C(C)(C)C)o1 59038007 YCPOKCRVBHKOKU-UHFFFAOYSA-N 306.837 4.648 0 40 DJAB Cc1cc(C)c2nc(-c3cncc(Br)c3)sc2c1 73635527 GBFHBNCQNGBBJT-UHFFFAOYSA-N 319.227 4.738 0 40 DJAB Cc1cc(C)c2nc(NC(=O)c3ccc(Cl)s3)sc2c1 567809 UELJLEXONZAFJI-UHFFFAOYSA-N 322.842 4.880 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)C(Cl)=C(Cl)Cl 1587346 WIQSPAJRGBLGRB-UHFFFAOYSA-N 318.509 4.529 0 40 DJAB CCN(CC)CC[C@](O)(c1cccc(Cl)c1)C1CCCCC1 1698657 HPMJHIWKEQZLMW-LJQANCHMSA-N 323.908 4.840 0 40 DJAB c1ccc([C@H]2C3=C(CCCC3)N3CCO[C@@]34CCCC[C@H]24)cc1 2095014 BERGZMFIKZYZDE-HLAWJBBLSA-N 309.453 4.831 0 40 DJAB biogenic Cc1ccc([C@H](CCNCc2ccccc2)c2ccco2)cc1 2117753 BNFUTHPXMJPOOH-FQEVSTJZSA-N 305.421 4.900 0 40 DJAB C[C@@H]1C(=O)CC(C)(C)C=C[C@@H]1[C@@H]1C=CC(C)(C)CC(=O)[C@@H]1C 5029074 WFWJTQAQLKGABJ-GEEKYZPCSA-N 302.458 4.601 0 40 DJAB Cc1ccccc1-c1nnc(S)n1-c1cccc2ccccc12 5926962 REJXQAWIJYERLC-UHFFFAOYSA-N 317.417 4.685 0 40 DJAB CCCCCCN1CCC[C@H]1C(=O)Nc1c(C)cc(C)cc1C 5951296 WXGKDINBEFIPNV-SFHVURJKSA-N 316.489 4.595 0 40 DJAB CC[C@]12CCC3=C(CCc4cc(OC)ccc43)C1=CCCC2=O 6934527 UYGNLQUMWXLTKY-NRFANRHFSA-N 308.421 4.875 0 40 DJAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1 7053051 ARPXVXPYHVDXMB-CYBMUJFWSA-N 317.454 4.618 0 40 DJAB CCCCCc1nn2cc(-c3ccc(OCC)cc3)nc2s1 7994998 PYFOKKHLCISKTD-UHFFFAOYSA-N 315.442 4.589 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cc(C)ccc1C 8040769 OLPMZKGJGSSWIM-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(N(Cc2ccco2)C(=O)/C=C/c2cccs2)cc1 12913499 KJIMKMAMNYZAAK-ZHACJKMWSA-N 323.417 4.896 0 40 DJAB Cc1ccc(CNC(=O)N[C@H](C)c2ccc3ccccc3c2)cc1 13024142 GYCDELFPMXNDGD-MRXNPFEDSA-N 318.420 4.709 0 40 DJAB CC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13533052 VRRHHTISESGZFN-DARKYYSBSA-N 312.453 4.644 0 40 DJAB biogenic O=C(CCc1cccc(Cl)c1Cl)N1CCc2ccccc21 31673630 SVXXOHBVZHAQRR-UHFFFAOYSA-N 320.219 4.515 0 40 DJAB Cc1ccc(-c2cn3cc(Br)cc(C)c3n2)cc1C 36318655 ONMYCIATTPCTSC-UHFFFAOYSA-N 315.214 4.689 0 40 DJAB CN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc(Cl)ccc1O2 37633325 HVKJBDSEBQHXFO-IBGZPJMESA-N 311.812 4.870 0 40 DJAB Cc1ccc(C[S@@](=O)Cc2ccc(Cl)cc2Cl)cc1 58168102 IFBXCDWGAUTYNG-IBGZPJMESA-N 313.249 4.751 0 40 DJAB CSc1ccc(NC(=S)Nc2cccc(SC)c2)cc1 71761427 FAHXKYGVEOJJIX-UHFFFAOYSA-N 320.508 4.939 0 40 DJAB Cc1ccc(NCc2c(C)noc2C)c(OCc2ccccc2)c1 84146353 HSWHHAJHCWHPOE-UHFFFAOYSA-N 322.408 4.791 0 40 DJAB C[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 102756023 IWWQGYJXQABYSB-MRXNPFEDSA-N 301.389 4.767 0 40 DJAB O=C(N[C@@H](c1ccccc1)C1CCCCC1)[C@H]1C[C@H]2C=C[C@H]1C2 103191694 YQDWCILPLXRHNP-KNTRFNDTSA-N 309.453 4.636 0 40 DJAB CC(C)(C)/N=c1/scc(-c2ccccc2)n1-c1ccccc1 103437836 NDLSHQYAUPEVDO-CZIZESTLSA-N 308.450 4.905 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)NC(C)(C)CC(C)(C)C 224469973 NPCLUPHEPXBOQM-INIZCTEOSA-N 319.489 4.792 0 40 DJAB Cc1cccc(C[C@@H](Sc2ccc(Cl)cc2)C(=O)O)c1C 225023972 JXCLNXODAXZZJO-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB CCSc1nnc(-c2ccccc2)n1-c1ccc(CC)cc1 409094584 FCCIAMXUCCQVLD-UHFFFAOYSA-N 309.438 4.609 0 40 DJAB CC(=O)c1ccc2cc(Oc3ncnc4ccsc34)ccc2c1 531381275 PTBQPTXGCXOHRJ-UHFFFAOYSA-N 320.373 4.839 0 40 DJAB Brc1ccc2c(c1)-c1cc(Br)ccc1C2 1720547 LYIWMQYRSIWOGU-UHFFFAOYSA-N 324.015 4.783 0 40 DJAB CCc1ccc(OCCCC(=O)Nc2ccccc2Cl)cc1 1775886 HVBCFJKNDCOYQM-UHFFFAOYSA-N 317.816 4.700 0 40 DJAB Fc1ccc(CNCC[C@H](Cc2ccccc2)c2ccco2)cc1 2374614 UHMGEDKDEHYYEM-LJQANCHMSA-N 323.411 4.925 0 40 DJAB OCCCC1(c2cccc3ccccc23)SCCCS1 2580949 BDTWEVPLAVNYDB-UHFFFAOYSA-N 304.480 4.635 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@@H]1c1c(C)[nH]c2ccccc12 9355398 WNAQKKPVGJRYNS-HXUWFJFHSA-N 318.420 4.822 0 40 DJAB c1ccc(CCSc2nnc(-c3c[nH]c4ccccc34)o2)cc1 18274528 NPIKINSTYWWRFA-UHFFFAOYSA-N 321.405 4.553 0 40 DJAB Cc1cc(C)cc(NC(=O)CSc2cccc3cccnc23)c1 33747820 XZBOGCLVZQXJLF-UHFFFAOYSA-N 322.433 4.582 0 40 DJAB C[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccccc1F)C1CC1 40070280 DISMKQNSFDOVRT-GFCCVEGCSA-N 317.791 4.845 0 40 DJAB Cc1ccc(C)c(NC(=S)Nc2ccc(F)cc2Cl)c1 47806730 BUTOFUDYFVZTDV-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1ccccc1C[S@@](=O)Cc1ccc(C(C)(C)C)cc1 58196024 DBNFBQGVLTXOMX-OAQYLSRUSA-N 300.467 4.741 0 40 DJAB Clc1ccc2cc(Br)c(Cl)nc2c1Cl 96511253 UNQUIOJXQJIGHT-UHFFFAOYSA-N 311.393 4.958 0 40 DJAB CCSc1ccccc1C(=O)N[C@@H](CC)c1ccc(C)cc1 113958453 YDUBEGCDZOQNTO-KRWDZBQOSA-N 313.466 4.988 0 40 DJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCC1=CCCCC1 224454112 HQYNQUSKYRYVOI-LJQANCHMSA-N 323.436 4.614 0 40 DJAB CN(Cc1ccccc1)C(=O)CCc1ccc(Cl)cc1Cl 225366286 XWQARXMPYCIUMQ-UHFFFAOYSA-N 322.235 4.585 0 40 DJAB CCCCOc1ccc(NC(=O)[C@@](C)(CCCC)OC)cc1C 225620049 QSXAOOHACMJIGP-LJQANCHMSA-N 321.461 4.708 0 40 DJAB CCCCOc1ccc(NC(=O)C2(OCCC)CCCC2)cc1 225654192 PMTIOJVNXATIDL-UHFFFAOYSA-N 319.445 4.543 0 40 DJAB Cc1cnccc1SCc1coc(-c2ccc(Cl)cc2)n1 549088544 HGBXDWREKSNQFW-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB O=C(CC1CCCCC1)Nc1nc(-c2ccc(F)cc2)cs1 413056 GDDBZOWMKPDUIY-UHFFFAOYSA-N 318.417 4.858 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)/C=C/c1ccccc1Cl 579906 BHLVTPNTDWSFPR-RMKNXTFCSA-N 306.192 4.954 0 40 DJAB c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1 3354760 FVIAQILFHHNFFE-UHFFFAOYSA-N 317.417 4.970 0 40 DJAB C[C@H](NC(=O)c1cccc(-c2cccs2)c1)c1ccccc1 4616242 IKVOKMMUCNHBIO-AWEZNQCLSA-N 307.418 4.906 0 40 DJAB CCC[C@H]1O[C@](C)(CCc2ccc(OC)cc2)OC[C@H]1CC 4783542 FJESNYDLIVHHTL-BHIYHBOVSA-N 306.446 4.586 0 40 DJAB O=C(COc1ccccc1-c1ccccc1)Nc1ccccc1F 5578122 JTPMTPQJAOKECY-UHFFFAOYSA-N 321.351 4.510 0 40 DJAB COc1ccc(Cc2nc3ccccc3n2CCC(C)C)cc1 6608832 IELRDIYQGCRKOM-UHFFFAOYSA-N 308.425 4.682 0 40 DJAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2N[C@H]1c1ccco1 9339291 JTQMVSIPZVHNSC-AUUYWEPGSA-N 318.376 4.607 0 40 DJAB Cc1ccc(NC(=O)c2occc2COc2ccccc2)cc1C 12807708 XFGUCHPZYLHSIK-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB N=C(OC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1 16989771 IVNDNOZGWCMENX-UHFFFAOYSA-N 322.452 4.973 0 40 DJAB CC(C)c1ccc(-c2n[nH]c(Nc3ccc(Cl)cc3)n2)cc1 20411699 HYDRSUDEZHTRHU-UHFFFAOYSA-N 312.804 4.992 0 40 DJAB CC(C)c1ccc([C@H](O)c2ccc(Br)cc2)cc1 40243347 TYOSMOYYKYYVFA-INIZCTEOSA-N 305.215 4.654 0 40 DJAB Cc1ccc([C@H](O)CN[C@@H](C)c2cccc3ccccc23)cc1 84148693 KJWJDCRLJXHVJK-HRAATJIYSA-N 305.421 4.532 0 40 DJAB Cc1noc2c1[C@@H](c1ccc(Cl)cc1)C1=C(O)CCCC1=N2 102718507 MRLZRFIKZNFDSW-OAHLLOKOSA-N 314.772 4.850 0 40 DJAB Cc1cc(C)cc(NC(=S)NCCSC2CCCCC2)c1 225356238 MHSZQPVVWLKBMB-UHFFFAOYSA-N 322.543 4.656 0 40 DJAB COc1ccc(-c2ccc(C(=O)N(C)c3ccccc3)s2)cc1 1396900 UQACYKXZTIJWJD-UHFFFAOYSA-N 323.417 4.700 0 40 DJAB Cc1cc(-c2csc(Nc3ccncc3)n2)ccc1Cl 2561868 DLRJOYRBVZJEIC-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB CSc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1 2619857 JRVRSKZAJQZFOP-UHFFFAOYSA-N 324.405 4.624 0 40 DJAB COc1cc2c(cc1NC(=O)CC1CCC1)oc1ccccc12 4492393 CHJWJJVVZFNBOR-UHFFFAOYSA-N 309.365 4.723 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1csc(-c2ccsc2)n1 7950529 GXXUBDXQZWYCSA-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB O=C(Nc1ccncc1)c1ccc(-c2ccc(Cl)cc2)s1 12642728 GMNZREBMTXQOBR-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB Cc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)c(F)c1 12875067 JXYPLQQSEOJAIG-UHFFFAOYSA-N 321.277 4.840 0 40 DJAB C[C@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(F)cc1F 14242798 SFIKQXYGIUKLMY-VIFPVBQESA-N 310.731 4.501 0 40 DJAB Cc1c(Cl)c(O)c(Cl)c(C)c1NC(=O)c1ccccc1 16807762 GYJIJGIPDCUTOF-UHFFFAOYSA-N 310.180 4.568 0 40 DJAB CSc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2)cc1 20025375 PYNRILFLOXOACH-LLVKDONJSA-N 305.830 4.553 0 40 DJAB CC[C@@H](NC(=O)[C@@H](C)Sc1ccc(C)cc1)c1ccccc1 20104898 NKKBYCMJRCUUEX-CRAIPNDOSA-N 313.466 4.743 0 40 DJAB C[C@H](N[C@H](C)c1cccc(Br)c1)c1cccs1 20148239 JCBUUUZWBBBREJ-MNOVXSKESA-N 310.260 4.922 0 40 DJAB Cc1cccc(NC(=O)c2cccnc2Nc2ccccc2C)c1 22072454 OHWWYJSKFMPYPT-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB CC[C@H](C)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 32847901 YIKHGHQJHMWYGQ-INIZCTEOSA-N 320.436 4.538 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1cccc(SC)c1 44845140 YIEWKDQZTTWHSS-INIZCTEOSA-N 315.438 4.513 0 40 DJAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccccc1F 57315970 VKDKFCPIIAWDOV-ACCUITESSA-N 307.324 4.738 0 40 DJAB C[C@@H](Oc1ccc(Cl)c(F)c1)c1nnc(-c2cccs2)o1 76556537 NTUJCQWPDXNCGH-MRVPVSSYSA-N 324.764 4.731 0 40 DJAB CCc1ccc([C@H](C)NC(=O)/C=C/c2ccccc2Cl)cc1 78457723 FGBCGTDQOWWWBQ-FNDVETGQSA-N 313.828 4.793 0 40 DJAB Cc1csc(C2CCN(Cc3coc4ccccc34)CC2)n1 92787352 XKTUTSPUZREJJD-UHFFFAOYSA-N 312.438 4.577 0 40 DJAB CC[C@@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(C)cc1 225484122 ZVLSKJVGNWDLMG-MRXNPFEDSA-N 320.408 4.711 0 40 DJAB CCCCN1CCn2c3c(c4cccc(Cl)c42)CCC[C@H]31 2075340 QFLBSZFACPGEOX-MRXNPFEDSA-N 302.849 4.788 0 40 DJAB [O-][N+]1=CC[C@H](c2ccccc2)C1(c1ccccc1)c1ccccc1 4990858 ZLISCQIQDYGRFQ-OAQYLSRUSA-N 313.400 4.699 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)NC2CCCCCC2)cc1 10332852 RTVKFUJBNILRJC-UHFFFAOYSA-N 301.474 4.756 0 40 DJAB Brc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1 20565206 FXFZAJAWSWSUGX-UHFFFAOYSA-N 320.274 4.508 0 40 DJAB CCOc1ccc2ccccc2c1CNCCc1ccccc1F 22074680 BKAFKZRHFKZSGB-UHFFFAOYSA-N 323.411 4.710 0 40 DJAB O=C1Nc2ccc(Cl)cc2/C1=C/c1ccccc1C(F)(F)F 33410453 KPNIVRSBDIUOHF-GHXNOFRVSA-N 323.701 4.852 0 40 DJAB Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(C)c2)cc1 36620509 AKPWVYVSGLTPPT-IBGZPJMESA-N 308.425 4.981 0 40 DJAB C[C@@H]1CCCN(c2nc(NC3CCCCC3)c3ccccc3n2)C1 41152769 XNBOYQPFYTZLNE-OAHLLOKOSA-N 324.472 4.611 0 40 DJAB CN(Cc1ccc(F)cc1)Cc1csc(-c2ccccc2)n1 57873506 QXCBKDZLVJPNDV-UHFFFAOYSA-N 312.413 4.581 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc3c(c2)CCCC3)cc1C 223505747 BOHZYFDRWSVQAM-KRWDZBQOSA-N 321.464 4.982 0 40 DJAB C[C@H](NC(=O)Cc1ccccc1F)c1ccc(C(C)(C)C)cc1 225446377 MCIWVEKWEFREPK-AWEZNQCLSA-N 313.416 4.543 0 40 DJAB Cc1cc(C)c2oc(Cc3nc4cc(C)cc(C)c4o3)nc2c1 226249536 FUCOFHKRCPSZNA-UHFFFAOYSA-N 306.365 4.793 0 40 DJAB Cc1cc(C)c(NC(=O)c2ccc(-c3ccc(F)cc3)o2)c(N)c1 226348208 RIWOHKPXQAIFPE-UHFFFAOYSA-N 324.355 4.537 0 40 DJAB Cc1nc(CSc2nc(-c3ccccc3)cs2)cs1 1422643 GYMZUUZBHZLPAV-UHFFFAOYSA-N 304.465 4.867 0 40 DJAB CCNC(=O)C[C@@H](c1ccc(Cl)cc1)c1ccccc1Cl 1706561 QKNUQUWHGLRCFY-HNNXBMFYSA-N 322.235 4.652 0 40 DJAB CC(C)(C)c1ccc(OCCCC(=O)NC2CCCCC2)cc1 1773852 NMGVENBIJIZNLR-UHFFFAOYSA-N 317.473 4.592 0 40 DJAB CC(C)[C@H](NC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1 2183349 XYDUVAQOHZKDBE-UXHICEINSA-N 309.453 4.940 0 40 DJAB Cc1ccc2cc3c(cc2n1)CC[C@@H](C)N3C(=O)c1ccccc1 3844761 HVCPUUQTMVDSNJ-OAHLLOKOSA-N 316.404 4.525 0 40 DJAB biogenic CCc1cccc(NC(=O)/C=C/c2c(F)cccc2Cl)c1 5404811 LNOCIWMHACKQNV-MDZDMXLPSA-N 303.764 4.693 0 40 DJAB Cc1ccc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 5541129 TYTTVEDOTCDHML-SDNWHVSQSA-N 307.437 4.622 0 40 DJAB CCc1ccccc1NC(=O)/C=C/c1nc2ccccc2s1 5616287 UNYDFEQZEDTOFE-VAWYXSNFSA-N 308.406 4.511 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)c1 7264141 VOPNHYLDRDCATN-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB COc1cc(-c2nc3ccccc3s2)cc(Cl)c1OC 8110043 OUGYRILAMJWMFK-UHFFFAOYSA-N 305.786 4.634 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c(C)c1 13930879 XRYNDCMCZKSDCR-INIZCTEOSA-N 312.482 4.968 0 40 DJAB C[C@@H]1CCCCN1Cc1c(-c2ccc(F)cc2)[nH]c2ncccc12 57762037 GUNGJOJOANYFKY-CQSZACIVSA-N 323.415 4.743 0 40 DJAB CSc1ccc([C@H](C)N[C@H](C)c2nc(C)cs2)cc1F 97016763 FHHNUGDBDYYKOR-WDEREUQCSA-N 310.463 4.724 0 40 DJAB Cc1cc(C(=O)OC2c3ccccc3-c3ccccc32)ccc1N 216851465 VMHLQLIDCOQTSR-UHFFFAOYSA-N 315.372 4.504 0 40 DJAB [O-][n+]1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1ccccc1 155053 YGYJMQSXIHUOSA-UHFFFAOYSA-N 312.372 4.649 0 40 DJAB CC(C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O 1567038 JTWKEZBNKHBDAW-UHFFFAOYSA-N 306.361 4.749 0 40 DJAB in-vitro O=c1oc2cc3c(cc2c2c1CCCC2)CCC1(CCCCC1)O3 2138259 QPFQBBHLYAYWNV-UHFFFAOYSA-N 324.420 4.700 0 40 DJAB biogenic O=C(Oc1cccc(F)c1)C1c2ccccc2Oc2ccccc21 3253575 NZDLSCGDQVOVMB-UHFFFAOYSA-N 320.319 4.669 0 40 DJAB Cc1ccc(C)c(C(=O)Nc2ccc(Br)c(C)c2)c1 3432220 ZNAPCWWIDPMHMZ-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB O=C(C[C@@H](c1ccccc1)[C@H]1C(=O)C12CCCC2)c1ccccc1 5030149 HWFIOGSMSFHEIV-ICSRJNTNSA-N 318.416 4.803 0 40 DJAB Cc1ccc(C)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1 6249159 YUTVLGSMGYDYEJ-UHFFFAOYSA-N 308.425 4.546 0 40 DJAB COc1ccc(NC(=O)c2cc(C(C)C)nc3ccccc23)cc1 8132363 SIRCKAUIAIXAPE-UHFFFAOYSA-N 320.392 4.619 0 40 DJAB CCCCC(=O)Nc1ccc2oc(Cc3ccccc3)nc2c1 10120045 IWZCXSMRMKCVLM-UHFFFAOYSA-N 308.381 4.547 0 40 DJAB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(F)cc4)cc3c2C1 12806992 ODSXXBVWSGQWCR-LBPRGKRZSA-N 322.383 4.684 0 40 DJAB CCN1c2ccccc2-c2nc3ccccc3n2[C@H]1c1ccco1 17382137 MPCXMZAALKWHSX-FQEVSTJZSA-N 315.376 4.683 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)c1C 20492930 BZQKEGGAWWTFRF-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CC[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1 28881118 AZQORLIFFSBQPP-INIZCTEOSA-N 321.342 4.515 0 40 DJAB Cc1cc(C)n(-c2nc3ccc(-c4ccccc4)cc3s2)n1 40542449 HHIPWFAOUOVJTN-UHFFFAOYSA-N 305.406 4.766 0 40 DJAB Cc1cc(C)c(NC(=O)Cc2coc3c(C)c(C)ccc23)c(C)n1 48361889 IZEBOMARZRDBGT-UHFFFAOYSA-N 322.408 4.551 0 40 DJAB CC(C)Oc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 69515994 XSFPQOJJGDGNRS-CQSZACIVSA-N 315.438 4.593 0 40 DJAB COc1cccc2cc(C(=O)Nc3cc(Cl)ccc3C)oc12 80340158 UMHBFXFFXFTYDC-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB C[C@H](N[C@H](c1ccc(Cl)cc1)[C@@H]1C[C@H]1C)c1ccc(F)cn1 90114982 SXMUGGNSXGORAM-XBCDXLOZSA-N 318.823 4.922 0 40 DJAB Fc1ccc([C@@H](SC2=NCCS2)c2ccccc2)cc1 95961405 VARIPIRKTXLSNF-HNNXBMFYSA-N 303.427 4.751 0 40 DJAB CC(C)n1cc(Br)c(-c2cccc(F)c2Cl)n1 248176144 VTVMGNBTNZKGPX-UHFFFAOYSA-N 317.589 4.686 0 40 DJAB Cc1cc(C)c(NC(=O)/C=C/c2nc3ccccc3s2)c(C)c1 3278387 OKVRIXAYBRQVSJ-CMDGGOBGSA-N 322.433 4.873 0 40 DJAB COc1cccc(NC(=O)CSc2ccc3ccccc3c2)c1 3382543 JDTIACYZGJTQNY-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB CC(C)(C)c1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1 3561415 BTHAQGRABKZROW-UHFFFAOYSA-N 307.315 4.654 0 40 DJAB Cc1c(C(=O)N[C@@H]2CCSc3ccccc32)oc2ccccc12 5176984 QAQSGTWEOUMMEQ-OAHLLOKOSA-N 323.417 4.708 0 40 DJAB Cc1ccc([C@@H](NC(=O)c2ccccc2F)c2ccccc2)cc1 7686006 QBQYLYXPLBEHFS-FQEVSTJZSA-N 319.379 4.654 0 40 DJAB CC1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1 14268869 YZVOKTFZIPQERV-UHFFFAOYSA-N 308.853 4.561 0 40 DJAB O=C(c1ccc2c(c1)OCO2)c1cc2c(ccc3ccccc32)o1 28000848 VJQUWCSLBMLESW-UHFFFAOYSA-N 316.312 4.546 0 40 DJAB CCc1ccc(NC(=O)NCc2ccccc2C(F)(F)F)cc1 44845422 JSTOJPSGEOEBMC-UHFFFAOYSA-N 322.330 4.590 0 40 DJAB CC(=O)c1cccc(NC(=S)Nc2cccc(C(C)C)c2)c1 71760694 UNYBMZPLVGLFHL-UHFFFAOYSA-N 312.438 4.822 0 40 DJAB O=C(c1ccccc1)N1CCCC[C@H]1c1ccc2ncccc2c1 72221824 URUKIFPUDASLAD-FQEVSTJZSA-N 316.404 4.602 0 40 DJAB Cc1cc(N)ccc1NC(=O)c1sc2ccccc2c1Cl 73638473 VVAOKAKXTUSJKM-UHFFFAOYSA-N 316.813 4.698 0 40 DJAB C[C@H](N[C@H](C)c1nccs1)c1ccc(Cl)c(Cl)c1 80267470 PIJWKFVFVXBWJZ-DTWKUNHWSA-N 301.242 4.862 0 40 DJAB C[C@@H](c1ccccc1)N(C)C(=O)c1cc(-c2ccccc2)ns1 84656459 GRDKOTUWJFHLDS-AWEZNQCLSA-N 322.433 4.643 0 40 DJAB CCCN(Cc1ccccc1)C(=O)Nc1ccc2oc(C)nc2c1 158876130 DOYCAVYKWMMINE-UHFFFAOYSA-N 323.396 4.580 0 40 DJAB CC(C)(C)OC(=O)Nc1cc(Cl)cc(Br)c1F 169201855 ROQBTCYBYFOFJH-UHFFFAOYSA-N 324.577 4.589 0 40 DJAB C[C@H](N[C@H](C)c1ccc(Cl)c2ccccc12)c1cnccn1 185332234 MXZHZRDYGWIBHV-OLZOCXBDSA-N 311.816 4.695 0 40 DJAB C[C@H](Oc1ccc2ccccc2c1)c1nnc([C@H]2CCCCO2)o1 521393871 BNUXJIBEMKRKBI-SUMWQHHRSA-N 324.380 4.604 0 40 DJAB Cc1cc2c(cc1C)-c1nnc(-c3ccccc3)n1C(C)(C)C2 334194 SEAIXIMCTBQWJE-UHFFFAOYSA-N 303.409 4.520 0 40 DJAB CCc1nc2ccccc2c(C(=O)Nc2ccc(C)cc2C)c1C 411445 HRGIPRCYJMOSDI-UHFFFAOYSA-N 318.420 4.975 0 40 DJAB CCc1nc2ccccc2c(C(=O)Nc2cc(C)ccc2C)c1C 411448 BHMWVTLYVRUVCR-UHFFFAOYSA-N 318.420 4.975 0 40 DJAB O=C(CCC1CCCCC1)NCc1ccc(Cl)c(Cl)c1 483215 JIIWLLPCENTCRW-UHFFFAOYSA-N 314.256 4.970 0 40 DJAB CN(C)[C@H](CCOc1cccc2ccccc12)c1ccccc1 1999422 USRHYDPUVLEVMC-HXUWFJFHSA-N 305.421 4.912 0 40 DJAB biogenic,in-vitro CSc1ccc(CCC(=O)c2ccc(SC)cc2)cc1 2516655 NVKJIXLJQWBJTN-UHFFFAOYSA-N 302.464 4.946 0 40 DJAB O=C(O)c1ccc(CSc2ccc(Cl)cc2Cl)cc1 3355996 UMGRGMQGKFDFKY-UHFFFAOYSA-N 313.205 4.984 0 40 DJAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 7402032 MSUKHRDAATVWON-LBPRGKRZSA-N 323.845 4.654 0 40 DJAB CC(C)Oc1ccc([C@H](N[C@H]2CCOC(C)(C)C2)C(C)C)cc1 8990829 OSQKXYXKELABIZ-PKOBYXMFSA-N 319.489 4.718 0 40 DJAB Cc1cccc(NC(=O)c2ccc(-c3ccccc3)nc2C)c1 12761322 KYXQCQAPFFSJHR-UHFFFAOYSA-N 302.377 4.618 0 40 DJAB ClC12C[C@H]3C[C@@H](C1)CC(c1nnc(-c4ccccc4)o1)(C3)C2 12803525 MMYNQGARQLJTIZ-NLKGSNSHSA-N 314.816 4.566 0 40 DJAB Cc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)o1 12929403 DQCAWIKLODNFAX-UHFFFAOYSA-N 317.694 4.821 0 40 DJAB COc1ccccc1[C@H](C)N(C)Cc1ncc(-c2ccccc2)o1 26333437 HTIPYWRKRHBYCF-HNNXBMFYSA-N 322.408 4.543 0 40 DJAB Cc1c(NC(=O)c2ccccc2)cc(C(C)C)c(O)c1Cl 26787183 XSDPQHXCXQMLET-UHFFFAOYSA-N 303.789 4.730 0 40 DJAB CC(C)Nc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 36613806 NUDJWUGNTKGRDX-UHFFFAOYSA-N 315.726 4.636 0 40 DJAB Clc1ccc(-c2csc(Br)n2)cc1Cl 85223908 XHDJPQSBEIJGLG-UHFFFAOYSA-N 309.015 4.879 0 40 DJAB CC[C@H](C)Oc1cc(OC(F)(F)F)ccc1Br 95915412 YIABTOIZDCADJP-ZETCQYMHSA-N 313.113 4.525 0 40 DJAB C[C@H](N[C@H](CCCO)c1ccccc1)c1ccc(Cl)s1 95968364 FVEZKNAYLZWNMC-GXTWGEPZSA-N 309.862 4.566 0 40 DJAB CCCCOc1c(Br)cc(C(C)(C)C)cc1C=O 149551620 LVXHBEBLICNTJN-UHFFFAOYSA-N 313.235 4.738 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3ccccc3C)n2)cc1 38754 IDSRSIHDDGOWNZ-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1ccc(C)c(CSc2nnc(-c3ccccc3F)o2)c1 415736 YDQJEHOZWITVBL-UHFFFAOYSA-N 314.385 4.785 0 40 DJAB Cc1c(Cl)cccc1NC(=O)CSc1ccc(F)cc1 4564151 NOEGXZHQNPTFHF-UHFFFAOYSA-N 309.793 4.518 0 40 DJAB Cc1csc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1 5101572 JOODMLATVDUSFL-LLVKDONJSA-N 316.451 4.605 0 40 DJAB C[C@H]1C[P@@](=O)(Cc2ccccc2)[C@@](C)(c2ccccc2)C1=O 5340512 ODFHIHCGDQZOIZ-WQFQCULDSA-N 312.349 4.684 0 40 DJAB Cc1cccc2sc(NC(=O)Nc3ccc(Cl)cc3)nc12 6217815 JHPDGRPYBQNIRG-UHFFFAOYSA-N 317.801 4.902 0 40 DJAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2N[C@@H]1c1ccco1 9339292 JTQMVSIPZVHNSC-LIRRHRJNSA-N 318.376 4.607 0 40 DJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cccnc1Cl 14258490 NEKCXCYSVHUXHA-UHFFFAOYSA-N 320.779 4.559 0 40 DJAB C[C@@H](CCc1ccccc1)NCc1cc(Br)cs1 20306041 ZIXLSTFXBPTHIQ-LBPRGKRZSA-N 324.287 4.622 0 40 DJAB c1ccc(C2=N[C@@H](C3CCCCC3)N3[C@@H]2[C@H]3c2ccccc2)cc1 25586449 DGQMTTFLMATLGQ-KPRVRVNESA-N 316.448 4.821 0 40 DJAB Fc1cccc(CNCc2ccc(OCc3ccccc3)cc2)c1 35572445 YAWLVQVFIVIOOX-UHFFFAOYSA-N 321.395 4.695 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1Cl 44845091 DIXBPMJMMPRBOM-UHFFFAOYSA-N 300.789 4.781 0 40 DJAB C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)OC2(C)C 96171654 BYUKRUWNAQMFNJ-UHFFFAOYSA-N 322.404 4.947 0 40 DJAB C[C@@H]1[C@@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)CCC[C@H]1C 254876982 STKKLZZFDMZOKM-BFVZDQMLSA-N 315.244 4.940 0 40 DJAB O=C(Cc1cccs1)c1cccc(OCc2ccccc2)c1 309775432 ZLZDPLHDNRYWKB-UHFFFAOYSA-N 308.402 4.753 0 40 DJAB COc1ccc2c(-c3oc4ccc(C)cc4c3C)cc(=O)oc2c1 490860 INYNTCINVRTDBN-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)[C@@H](C)C(=O)c1ccccc1 3846411 ZOYYIVKKDFCYRI-CWLKWCNXSA-N 316.441 4.509 0 40 DJAB CC(C)CCSc1nc(N)c2c3c(sc2n1)CC[C@@H](C)C3 4550113 FALUUBMIPDQABO-SNVBAGLBSA-N 321.515 4.537 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)Nc2cccnc2Cl)cc1 5911747 OIJRXIRUWLEJAR-JXMROGBWSA-N 300.789 4.510 0 40 DJAB Nc1ccccc1C(=O)N1c2ccccc2C=Cc2ccccc21 6277007 CNFOLTNXMORQSF-UHFFFAOYSA-N 312.372 4.731 0 40 DJAB CCN(CC)c1ccc(NC(=O)CCC2CCCCC2)cc1 8382744 HMCTUSDVWOJHPP-UHFFFAOYSA-N 302.462 4.832 0 40 DJAB Cc1c(Cl)cccc1NC(=O)C1=Cc2ccccc2OC=C1 12274550 QXEULQKFEZDQSY-UHFFFAOYSA-N 311.768 4.577 0 40 DJAB O=C(Nc1nc(C2CC2)cs1)c1ccccc1-c1ccccc1 26050106 JJRQDQVOXDSIQO-UHFFFAOYSA-N 320.417 4.940 0 40 DJAB CC(C)(C)c1ccc(C(=O)NCc2ccc(F)c(Cl)c2)cc1 72331400 PHIHWRJTZCALBN-UHFFFAOYSA-N 319.807 4.707 0 40 DJAB Cc1ccc(C)c(C(=O)c2ccc(C)c(Br)c2)c1 95916826 ABJIGYLDAMZHFR-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB CC(C)c1ccc(CCC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 102440465 NPMXTMBNFFXVEW-QOJCHSLYSA-N 313.485 4.684 0 40 DJAB O=C(C[C@@H]1C=CCC1)Oc1ccccc1SC(F)(F)F 216083289 LDFKYPINCCGRMT-SNVBAGLBSA-N 302.317 4.560 0 40 DJAB Cc1cc(C=O)cc(C)c1OC(=O)c1ccc(C(C)(C)C)cc1 216726992 UWGORCKCSRDNRN-UHFFFAOYSA-N 310.393 4.633 0 40 DJAB CC[C@@H](C)c1ccccc1NC(=O)c1ccc(Cl)c(N)c1 226265157 MJROPNZQDOJORZ-LLVKDONJSA-N 302.805 4.688 0 40 DJAB OCc1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1 409113004 DDSPDIKRZAIODD-UHFFFAOYSA-N 317.599 4.718 0 40 DJAB CCc1ccc(C)c(OC(=O)c2ccc(Br)cc2)c1 363962 PLSHDAJWPTXXMM-UHFFFAOYSA-N 319.198 4.539 0 40 DJAB Cc1sc2nc(C(C)C)n3c(SC(C)C)nnc3c2c1C 413745 RLSHREJCRQXNRN-UHFFFAOYSA-N 320.487 4.580 0 40 DJAB CCOc1ccc2nc(SCc3cccc(C)c3)nc(C)c2c1 540870 BMDBYIFXZBCANB-UHFFFAOYSA-N 324.449 4.938 0 40 DJAB CCN1CCC[C@@H](N2c3ccccc3Sc3ccccc32)C1 1673169 IOIRMOPBZLQITN-OAHLLOKOSA-N 310.466 4.774 0 40 DJAB Fc1ccccc1CSc1nnc(NC2CCCCC2)s1 3353936 QRCCVEUBAPBQDL-UHFFFAOYSA-N 323.462 4.714 0 40 DJAB CC(=O)c1cccc(NC(=O)c2ccc(-c3ccccc3F)o2)c1 6614967 BPMRGXSXTSIYCP-UHFFFAOYSA-N 323.323 4.541 0 40 DJAB CCN(C(=O)c1cccc(C)c1C)c1nc2c(C)cccc2s1 7166505 RYAPQWOWPVSPSV-UHFFFAOYSA-N 324.449 4.888 0 40 DJAB Cc1cccc(/C=C(\Cl)c2nc(-c3cccs3)no2)c1 7913304 SMMZCIPWKCPGPC-XFXZXTDPSA-N 302.786 4.843 0 40 DJAB CCC[C@@H](NC(=O)C1(c2ccccc2F)CC1)c1cccs1 12200045 AIUSGZDYVWVZNH-OAHLLOKOSA-N 317.429 4.576 0 40 DJAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1C 13582304 SECWCRCMQZKLTP-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c1C 20104197 SDMBOZADFGHSKN-GFCCVEGCSA-N 321.779 4.502 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(Cl)c1 20492263 WPHIHTGYAVIKHR-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CCc1c(SC)nn(-c2ccccc2)c1-c1ccc(OC)cc1 26897092 LUVZABOMBNVKTM-UHFFFAOYSA-N 324.449 4.832 0 40 DJAB CC(C)c1ccc(CNC(=O)c2cc(F)ccc2Cl)cc1 72331773 NDCIKODTUIKQTO-UHFFFAOYSA-N 305.780 4.533 0 40 DJAB O=Cc1cc(Br)c(-c2ccc(Cl)c(Cl)c2)o1 85395520 HFMZMLHUXUSGGS-UHFFFAOYSA-N 319.969 4.828 0 40 DJAB COc1ccc([C@H](C)N[C@H]2COc3ccccc32)c2ccccc12 89517231 IZWASBMZWDKRCL-LIRRHRJNSA-N 319.404 4.633 0 40 DJAB COc1ccc(Nc2nc(Cc3ccsc3)cs2)cc1 96124513 FEXGMSCLEUIWEN-UHFFFAOYSA-N 302.424 4.548 0 40 DJAB S=C(Nc1ccc2ccccc2c1)Nc1ccc2conc2c1 409206395 JAZSTHSQCJUHFZ-UHFFFAOYSA-N 319.389 4.790 0 40 DJAB CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC 1482119 FTBJKONNNSKOLX-PZAQWVNCSA-N 316.485 4.659 0 40 DJAB biogenic CCN(CC)CCC[C@H](C)Nc1ccnc2ccc(Cl)cc12 1729586 SVSUKRWDTXEKHZ-AWEZNQCLSA-N 319.880 4.811 0 40 DJAB COc1cccc(CCC(=O)c2ccc(C(F)(F)F)cc2)c1 2516524 SWYHIMUQQNATTC-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB O=C(Cc1ccccc1F)Nc1ccccc1Oc1ccccc1 3551883 XCMPUNCCZTUUFM-UHFFFAOYSA-N 321.351 4.799 0 40 DJAB Cc1ccc2c(CSCc3ccccc3)cc(=O)oc2c1C 4836563 DPLOLXXAVQPPFV-UHFFFAOYSA-N 310.418 4.843 0 40 DJAB COc1ccc(-c2csc(-c3ccccc3C)n2)c(OC)c1 8225696 BXWHHWOKDYGNJC-UHFFFAOYSA-N 311.406 4.803 0 40 DJAB CC(C)c1ccc(C(=O)Nc2cnc(-c3ccccc3)nc2)cc1 12741021 ILHDAWMEAMLBCS-UHFFFAOYSA-N 317.392 4.519 0 40 DJAB CC[C@H](C)[C@H](C(=O)Nc1ccc(F)cc1F)c1ccccc1 15004214 WWOFJGNLBVVMEV-SJCJKPOMSA-N 303.352 4.733 0 40 DJAB CCOc1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1 16318538 IKEBQPZADJTLDI-UHFFFAOYSA-N 324.808 4.687 0 40 DJAB Clc1cccc(-c2ccc(CNCCc3ccccc3)o2)c1 22076580 NTVAWSIUPJMTPE-UHFFFAOYSA-N 311.812 4.932 0 40 DJAB Cc1ccc(CN(C(=O)c2cccc(C)c2)c2ccccn2)cc1 27584622 HEHJKDQAHBVUAO-UHFFFAOYSA-N 316.404 4.545 0 40 DJAB Cc1ccc(Oc2ccccc2NC(=O)NCc2ccoc2)cc1 40120061 CTLWWOQOEGHRAM-UHFFFAOYSA-N 322.364 4.702 0 40 DJAB c1csc(-c2cc(CN3CCC[C@H]4CCCC[C@@H]43)no2)c1 57590570 ZCRCKCFAYICQFN-HIFRSBDPSA-N 302.443 4.558 0 40 DJAB CC(C)(Cc1ccccc1)NC(=O)C1(c2ccccc2)CCCC1 222667490 YVAFZLIAKPSTLR-UHFFFAOYSA-N 321.464 4.636 0 40 DJAB CC(C)c1ccc(C[C@H](Oc2ccc(Cl)cc2)C(=O)O)cc1 225045390 BHDXFOPKQXLENP-KRWDZBQOSA-N 318.800 4.538 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2cc(C)ccc2[C@H](C)CC1(C)C 260625408 ZPGDAUOVHHVTQG-NVXWUHKLSA-N 317.473 4.819 0 40 DJAB Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1N 415336 QLRBMDCKRCOWQC-UHFFFAOYSA-N 316.813 4.698 0 40 DJAB CCc1ccc(C(=O)OCc2c(Cl)cccc2Cl)cc1 3301938 WWGGZTTYGFPFLQ-UHFFFAOYSA-N 309.192 4.913 0 40 DJAB CCc1nc2ccccc2n1CCCCOc1ccc(C)cc1 6752648 FYDPJDWEKXZTKX-UHFFFAOYSA-N 308.425 4.766 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@H](C)CCc2ccccc2)c1 7528379 WZEFULFYQVFGDX-MRXNPFEDSA-N 312.482 4.611 0 40 DJAB CSc1ccc([C@H](C)NC(=O)c2c(F)cccc2Cl)cc1 40090508 JLDSCUOLQCRKRF-JTQLQIEISA-N 323.820 4.692 0 40 DJAB CSc1ccc([C@@H](C)NC(=O)c2c(F)cccc2Cl)cc1 40090509 JLDSCUOLQCRKRF-SNVBAGLBSA-N 323.820 4.692 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)N1CC[C@@H]2CCCC[C@H]2C1 40096461 XJRSVUXYDIGCOH-KBPBESRZSA-N 306.837 4.692 0 40 DJAB Cc1csc(N(C(=O)[C@@H]2C[C@H]2c2ccco2)c2ccccc2)n1 58202867 VZACLCGCPBLUHB-HUUCEWRRSA-N 324.405 4.513 0 40 DJAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)c1ccc(F)cc1F 59927700 KQLAODHOFCWCKD-QMMMGPOBSA-N 323.393 4.665 0 40 DJAB CC(C)[C@@]12CC[C@](C)(O1)[C@@H](OC(=O)Nc1cccc(Cl)c1)C2 106349765 PZTRIVAGADMFMO-XIRDDKMYSA-N 323.820 4.625 0 40 DJAB O=C(CCc1cccc2ccccc12)N1CCCc2ccccc21 222670699 DCCLZLLKTXYNOI-UHFFFAOYSA-N 315.416 4.752 0 40 DJAB COc1ccc(NC(=S)NCCC2=CCCCC2)cc1Cl 225354488 DNOXPOUOUBUNQD-UHFFFAOYSA-N 324.877 4.526 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@@H]2CCC[C@H](C)[C@@H]2C)c1 230486420 IPKDNEZGQOVLQF-HRCADAONSA-N 318.461 4.956 0 40 DJAB O=C(Nc1cccc(Cl)c1)N1[C@H]2CC[C@H]1CC(=C1CC1)C2 1888866761 IAHHGMOAQXULID-HOTGVXAUSA-N 302.805 4.589 0 40 DJAB O=c1ccc2ccc(OCc3ccc(Cl)cc3Cl)cc2o1 82467 PBMNHLDCVXMZQZ-UHFFFAOYSA-N 321.159 4.679 0 40 DJAB biogenic COc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2Cl)cc1 258807 POGVXUHDUOZLBN-JXMROGBWSA-N 322.191 4.654 0 40 DJAB biogenic CCCCCOc1ccc2c(C)c(CC(C)C)c(=O)oc2c1 4109576 UEHORFVVQGOUBO-UHFFFAOYSA-N 302.414 4.869 0 40 DJAB c1ccc(C2=NCCN2N(c2ccccc2)c2ccccc2)cc1 6222854 ZUAUUTFOSPODHF-UHFFFAOYSA-N 313.404 4.502 0 40 DJAB Cc1ccc(C)c(OCCC(=O)Nc2cccc(Cl)c2C)c1 8327745 ALDPVSLUMFMRSV-UHFFFAOYSA-N 317.816 4.673 0 40 DJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(C)c(Cl)c1 8480950 UXRGHCUSESCVBB-HNNXBMFYSA-N 321.779 4.584 0 40 DJAB CC(=O)c1c(C)cc(C)c(CNc2cc(F)cc(F)c2)c1C 12748602 NPIIPVKISCKROH-UHFFFAOYSA-N 303.352 4.705 0 40 DJAB O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCSc2ccccc21 12998977 PAUOVZCMABGKQG-CQSZACIVSA-N 318.829 4.699 0 40 DJAB Cc1ccccc1[C@@H](NC(=O)c1ccc(F)cc1)c1ccccc1 20111344 NVLBVNDADRXKRW-FQEVSTJZSA-N 319.379 4.654 0 40 DJAB Cc1cc(-c2ccc(CNC(C)(C)C)o2)ccc1Br 20875731 XSEAINWRGUGJLH-UHFFFAOYSA-N 322.246 4.906 0 40 DJAB C[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1 40096034 NNGHMZIOCSITOZ-LLVKDONJSA-N 308.303 4.588 0 40 DJAB Cc1ccc(-c2cccc(OCc3ccccc3)c2)c(C(=O)O)c1 65355185 JIRLARAERUVVAO-UHFFFAOYSA-N 318.372 4.939 0 40 DJAB Cc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)on1 71195160 WEFDEHDNPUUNEE-UHFFFAOYSA-N 301.349 4.503 0 40 DJAB CCCNc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 72213220 GONIVZZSSPJESB-IBGZPJMESA-N 309.457 4.631 0 40 DJAB CC1(NC(=O)Nc2cccc(SC(F)F)c2)CCCCC1 95397928 ASJVPPKWVDIUJN-UHFFFAOYSA-N 314.401 4.846 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccccc2SC(C)C)cc1 113958904 NOEGFEXBXJHVEX-HNNXBMFYSA-N 313.466 4.987 0 40 DJAB CC(C)(C)[Si](C)(C)OCc1cccc(Br)c1 196792936 GKQBXMVKFNZAOL-UHFFFAOYSA-N 301.300 4.971 0 40 DJAB c1cc(NCc2ccc3cc[nH]c3c2)cc(C2CCOCC2)c1 527799695 YIDSGBYBBNZFSH-UHFFFAOYSA-N 306.409 4.674 0 40 DJAB CCOc1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1 482624 GHEDEDBZXIBUQV-UHFFFAOYSA-N 310.180 4.644 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)cc1 484001 MNGAXXCGRFFDCT-MDZDMXLPSA-N 306.192 4.954 0 40 DJAB CC(C)COc1ccc(C(=O)Nc2cccc3cccnc23)cc1 556531 JPTQVERISFKFBA-UHFFFAOYSA-N 320.392 4.522 0 40 DJAB O=C(OCc1ccccc1Cl)c1ccc2ccccc2c1O 566935 WJGXCFDKJNXBRB-UHFFFAOYSA-N 312.752 4.556 0 40 DJAB COc1ccc(-c2csc(-c3cccs3)n2)c(OC)c1 3351551 BEJHBHZERATOLM-UHFFFAOYSA-N 303.408 4.556 0 40 DJAB CCCc1cc(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 4084762 IWHOHDIAWNCDEB-UHFFFAOYSA-N 312.409 4.773 0 40 DJAB biogenic CCCC[C@H](C)Cn1c(S)nnc1-c1ccc(Cl)cc1 6172877 SWLIOHQOOUYMBE-NSHDSACASA-N 309.866 4.714 0 40 DJAB Cc1ccc(NC(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1Cl 8389370 TYZAOFPAHIZVGW-BBRMVZONSA-N 306.837 4.835 0 40 DJAB CC[C@@H](C)c1ccc(N[C@H](C(=O)NC2CC2)c2ccccc2)cc1 15471680 SBKODLMHLDMWOE-QRWLVFNGSA-N 322.452 4.632 0 40 DJAB C[C@@H](NC(=O)C[C@@H]1C=CCC1)c1ccc(-c2ccccc2)cc1 23200140 ADTZXBQRGRUQHO-IAGOWNOFSA-N 305.421 4.887 0 40 DJAB Cc1nc2ccccc2nc1SCc1cccc2cccnc12 28191704 MLTWFMPRJATIOV-UHFFFAOYSA-N 317.417 4.779 0 40 DJAB CCOc1ccccc1NC(=S)Nc1cccc(SC)c1 71761288 AVLQYBRWTHFHPP-UHFFFAOYSA-N 318.467 4.616 0 40 DJAB Cc1cc2nc(Cc3ccc(Br)cc3)oc2cc1C 73638729 ZHEPMEXSGMAMFU-UHFFFAOYSA-N 316.198 4.798 0 40 DJAB C[C@]12CCCC[C@H]1CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)C[C@@](C)(O)[C@@H]12 118927136 AUJYFVLNTWWEIM-YVFDZHEOSA-N 320.517 4.531 0 40 DJAB CC(C)(C)OC(=O)CCCCCCCCC(=O)OC(C)(C)C 196732121 FLCKGDKAOZWNLX-UHFFFAOYSA-N 314.466 4.791 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2c(C)cccc2C(C)=CC1(C)C 223223095 QYKHCGZVIPALNF-INIZCTEOSA-N 301.430 4.640 0 40 DJAB CCc1ccc(CCC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1 223225656 JIAOGRJHOADNKE-INIZCTEOSA-N 321.464 4.548 0 40 DJAB COc1cc(C)c(C(=O)Nc2ccccc2F)cc1C(C)C 225657284 NTUWTVHTYBNSNN-UHFFFAOYSA-N 301.361 4.518 0 40 DJAB CC[C@@H]1CCC[C@]1(C)C(=O)Nc1nc2c(s1)CCCC2(C)C 1583037687 MKOGPSHTJMMHAX-XIKOKIGWSA-N 320.502 4.912 0 40 DJAB CN(C)CCS[C@H]1c2ccccc2CSc2ccccc21 347536 URTZTFXEBYPGOC-SFHVURJKSA-N 315.507 4.677 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)c1 370722 BOLUYANXLKXRGD-OAHLLOKOSA-N 311.425 4.699 0 40 DJAB CCOc1ccc2nc(C)cc(Nc3ccccc3OC)c2c1 6026684 WKGVXFYGXMCPRG-UHFFFAOYSA-N 308.381 4.694 0 40 DJAB O=C(CCC(=O)c1cccs1)Nc1cccc2ccccc12 8407128 QXZWPQRCJMCPNZ-UHFFFAOYSA-N 309.390 4.503 0 40 DJAB COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)c1cccs1 10157719 PEKBOEVYEOFWJI-UHFFFAOYSA-N 313.422 4.599 0 40 DJAB Cc1cc(C)cc(NC(=O)NCc2cccc(C(F)(F)F)c2)c1 12621714 VVVWXBVYCLMGHS-UHFFFAOYSA-N 322.330 4.644 0 40 DJAB Cc1cc(-c2csc(C3CC3)n2)c(C)n1-c1nccs1 28335024 GUVYRVOGPHWFQR-UHFFFAOYSA-N 301.440 4.552 0 40 DJAB COc1ccc(-c2cn3nc(C4CCCCC4)sc3n2)cc1 28540052 WRJPARBEPZXJQQ-UHFFFAOYSA-N 313.426 4.514 0 40 DJAB COc1cccc2cc(CN[C@H](C)c3ccc(F)c(F)c3)oc12 32740418 PYEGTUXAXNELGX-LLVKDONJSA-N 317.335 4.570 0 40 DJAB CCOc1cccc(CNc2ccc(Br)cc2C)c1 70138220 QLAZBDAMEZOCAM-UHFFFAOYSA-N 320.230 4.768 0 40 DJAB Fc1cc(Br)ccc1COCC1CCCCC1 109976753 BZZBXWMZOAHOFO-UHFFFAOYSA-N 301.199 4.685 0 40 DJAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1CSc2ccccc21 118187558 CRZZOTOGJPWOOA-NSHDSACASA-N 323.339 4.533 0 40 DJAB CCCOc1ccc2c(c1)c(C=O)c(C)n2Cc1ccccc1 217770916 JQZKMCGMYOZKRO-UHFFFAOYSA-N 307.393 4.599 0 40 DJAB O=C(CCc1ccc(F)cc1)Nc1ccc2c3c(cccc13)CC2 225200323 YNTJCIFECIKNEI-UHFFFAOYSA-N 319.379 4.649 0 40 DJAB CC(=O)N1c2ccc(C)cc2[C@@H](Nc2ccc(C)cc2)C[C@@H]1C 315044 RBNWAJIGDRDIOI-KXBFYZLASA-N 308.425 4.602 0 40 DJAB Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccccc1Cl 2619584 GJEKTUYGQDRBOR-UHFFFAOYSA-N 317.816 4.789 0 40 DJAB CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCO 3871542 KQXDGUVSAAQARU-AVQMFFATSA-N 323.521 4.908 0 40 DJAB CCC[C@](O)(c1ccccc1)[C@H](c1ccccc1)[C@@H]1CCCCN1 4783484 QLDXQGFRJQKUFN-BDTNDASRSA-N 323.480 4.600 0 40 DJAB Cc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1C 5689567 OGPLNCTWOXIUJG-UHFFFAOYSA-N 314.498 4.559 0 40 DJAB CC(C)c1ccc(NC(=O)CNc2ccc(Cl)cc2)cc1 6084242 NAWYJMZKBNVUGP-UHFFFAOYSA-N 302.805 4.514 0 40 DJAB COc1ccc(-c2csc(-c3cccc(C)c3)n2)cc1OC 8297479 FAFALVRHEYETHU-UHFFFAOYSA-N 311.406 4.803 0 40 DJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2cccc(C)c2C)c1 21619708 VEHCNUWRVRXTAC-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB COc1cccc(S[C@@H](C)c2nnc(-c3cccs3)o2)c1 31817595 BQGYFCOEPPUDLU-JTQLQIEISA-N 318.423 4.660 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2Cl)c(F)c1 71326083 IFHVWJQPJREQBW-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1cc2ccccn2c1-c1csc(-c2cccc(N)c2)n1 85397363 SEBPNNXKWRTHAM-UHFFFAOYSA-N 305.406 4.620 0 40 DJAB Cc1ccc(C(=O)c2ccc(C)c(Br)c2)cc1Cl 95916406 RPANYROOQUDKPC-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB CC(C)[C@H](CSC(F)(F)F)NCc1ccc(Cl)cc1 95918369 CEWYSOFSUDSBOL-LBPRGKRZSA-N 311.800 4.707 0 40 DJAB Cc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)ccc1N 225172148 PPKZQOJURIYUAW-UHFFFAOYSA-N 307.397 4.592 0 40 DJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1C(F)(F)F 580055 RSZMJXHNMMUSFC-OAHLLOKOSA-N 323.314 4.502 0 40 DJAB C[C@H]1C[C@@H](NC(=O)Cc2cccc3ccccc23)CC(C)(C)C1 1049817 MSSOYUJOSKLUBE-MAUKXSAKSA-N 309.453 4.713 0 40 DJAB Cc1cc(F)ccc1NC(=O)c1csc(-c2cccs2)n1 7922237 HFKBGNGTFQAKGO-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB O=C(CNc1cccc(F)c1)Nc1ccccc1-c1ccccc1 7971941 AIJWGMOTBBTDMW-UHFFFAOYSA-N 320.367 4.543 0 40 DJAB CCSc1ccccc1C(=O)Nc1ccccc1SC 8492936 LKSNGUHEUHNOEU-UHFFFAOYSA-N 303.452 4.773 0 40 DJAB S=c1[nH]cc(-c2ccc(Cl)cc2)n1Cc1ccccc1 8517791 VWPLZCGHNRMBIF-UHFFFAOYSA-N 300.814 4.914 0 40 DJAB CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(C)cc1 12997397 QXYIUOZEIABKJV-IJDCCNJMSA-N 311.450 4.606 0 40 DJAB C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13508973 DYVGYXXLXQESJE-SKLBOBKVSA-N 318.501 4.595 0 40 DJAB in-man Brc1cccc(CSc2nc3ccccc3o2)c1 14067300 QVHJGOZYDAUVDT-UHFFFAOYSA-N 320.211 4.883 0 40 DJAB Cc1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 15539328 VFAXFPREQSHFAS-MRXNPFEDSA-N 322.433 4.582 0 40 DJAB Cc1oc2c(C)c(O)ccc2c(=O)c1Oc1ccccc1Cl 20283241 CKXCEVDUXAGLNL-UHFFFAOYSA-N 316.740 4.561 0 40 DJAB in-vitro O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1 22561043 JOJZILNBDHSFJL-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1 30870589 NZQUNEAJALUZAS-OAHLLOKOSA-N 311.425 4.778 0 40 DJAB CS[C@@H](C)C(=O)Nc1cccc(-c2ccc3ccccc3c2)n1 58357719 UIMGNHIWLLRGLY-ZDUSSCGKSA-N 322.433 4.592 0 40 DJAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccc(Cl)cn1 59054949 OIWVAHYWAGCMTP-DHZHZOJOSA-N 324.767 4.647 0 40 DJAB O=C(CCc1ccccc1O)Nc1cccc(-c2ccsc2)c1 84502477 MALXIGRPVHPFOY-UHFFFAOYSA-N 323.417 4.692 0 40 DJAB CCOC(=O)c1ccc2[nH]c(-c3ccc(C(C)C)cc3)nc2c1 85398373 YALIBANBTXTMDR-UHFFFAOYSA-N 308.381 4.530 0 40 DJAB Cc1cccnc1[C@H](NCc1nc(Cl)ccc1Cl)C(C)C 96012990 FRHOKMPDFVCEBG-OAHLLOKOSA-N 324.255 4.579 0 40 DJAB CCCN[C@H](CC)c1ccc(OCc2ccccc2)c(OC)c1 222636900 GJFWFPLBZVIFHT-GOSISDBHSA-N 313.441 4.725 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 225340284 CRRVIOZNVUTYPM-INIZCTEOSA-N 323.436 4.588 0 40 DJAB CC(C)(C)c1ccc(C(=S)NCc2ccc(F)cc2)cc1 408572282 IFUNOPRSBITXSG-UHFFFAOYSA-N 301.430 4.589 0 40 DJAB CCCC[C@H](CC)C(=O)c1ccc(Br)c(F)c1 575362298 SQAVVUMEUIAHAN-JTQLQIEISA-N 301.199 4.987 0 40 DJAB FC(F)(F)c1cccc(OCc2cc(-c3ccccc3)no2)c1 1393813 SUBRJHDTZWZBHD-UHFFFAOYSA-N 319.282 4.939 0 40 DJAB Cc1cccn2c(C=O)c(-c3ccc(-c4ccccc4)cc3)nc12 2509183 WDDFLSHBGYDHNP-UHFFFAOYSA-N 312.372 4.789 0 40 DJAB C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)c1ccc(F)cc1 3345885 HZSCDPKGUHFYRR-SECBINFHSA-N 312.171 4.624 0 40 DJAB CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(C)=O 4935487 OKVUYXINBKFLCD-DJKXOVBDSA-N 308.425 4.621 0 40 DJAB Cc1nc2ccc(NC(=O)c3cc4ccccc4o3)cc2s1 5712595 DREBKFGXWXTHNK-UHFFFAOYSA-N 308.362 4.603 0 40 DJAB O=C(Cc1ccccc1Cl)Nc1cc(Cl)ccc1Cl 6152089 FLZYJSVBOLFVFI-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB Cc1ccc(C)c(NC(=O)c2csc(-c3ccsc3)n2)c1 7752386 GJBATSRNYWEOQJ-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB Cc1cccc(Nc2ccc(Br)cc2C=O)c1C 8703715 QGLUTTLOMPCGRL-UHFFFAOYSA-N 304.187 4.622 0 40 DJAB O=C(c1ccc(F)cc1)c1cc2cc(Br)ccc2o1 15215852 QCEBRSFCRASQEG-UHFFFAOYSA-N 319.129 4.565 0 40 DJAB CC(C)(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12 19908609 NDCVUPMVVPXYRO-MJGOQNOKSA-N 306.409 4.602 0 40 DJAB O=Cc1cccn1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 34776598 DZEGALZIMBJSQL-UHFFFAOYSA-N 305.421 4.758 0 40 DJAB CCc1cc(N)cc2nc(-c3ccc(Cl)c(Cl)c3)oc12 73642603 KAMQSQUWQIXDMC-UHFFFAOYSA-N 307.180 4.946 0 40 DJAB C[C@@H](Oc1ccccc1Cl)c1nnc(-c2ccccc2)o1 78290623 ZHTZVYLJUCWUGK-LLVKDONJSA-N 300.745 4.530 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2C[C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 102804938 SANYBHKIPWUEOR-PZWAUPGBSA-N 316.485 4.659 0 40 DJAB O=C(c1ccc(Br)c(C(F)(F)F)c1)C1CCCC1 164040104 UAIOHDNJBYFAII-UHFFFAOYSA-N 321.136 4.841 0 40 DJAB Cc1ccc(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C 222954753 RPAOUBQGHMANPV-KRWDZBQOSA-N 321.464 4.602 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=S)Nc2ccc(F)cc2)cc1C 223504709 TXDFLMQHILJNAS-AWEZNQCLSA-N 316.445 4.799 0 40 DJAB Cc1cc(C)c(C(=O)NCc2ccc(Cl)cc2Cl)cc1C 225640231 POFORDCMPWNBDA-UHFFFAOYSA-N 322.235 4.849 0 40 DJAB Cc1cc(N)ccc1NC(=O)c1cccc2c(Cl)cccc12 227144795 OYDURZFCBPUODK-UHFFFAOYSA-N 310.784 4.636 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]32)C1 253595408 CZNYAUISFXWYCE-VOVZHTNUSA-N 318.501 4.595 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1O 364376 QOHHXQBRVNHFKH-HNNXBMFYSA-N 311.425 4.641 0 40 DJAB Cc1ccc(SC(=O)c2ccccc2Br)cc1 1480036 DRNCDCMNMZSDPD-UHFFFAOYSA-N 307.212 4.690 0 40 DJAB C[C@@H]1CCCCN(CCN(Cc2ccccc2)c2ccccc2)C1 1673514 MUIDTOFJJQFYBB-HXUWFJFHSA-N 322.496 4.815 0 40 DJAB CC(C)(C)c1ccc(C(=O)NCc2cccc(Cl)c2)cc1 3451669 SFEZFRHANKSQEQ-UHFFFAOYSA-N 301.817 4.568 0 40 DJAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(F)cc3)nc12 4330843 FHFSASWIFJWWIZ-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB CCCCNCc1ccccc1OCc1ccccc1Cl 7261743 LUGYDEZDBUNCSE-UHFFFAOYSA-N 303.833 4.809 0 40 DJAB Cc1ccc(C(C)(C)C)cc1S[C@H](C(N)=O)c1ccccc1 12806367 KWEJPQDTZCYHTN-KRWDZBQOSA-N 313.466 4.611 0 40 DJAB Cc1cc(C)c2cc(CNCc3cccs3)c(Cl)nc2c1 13535352 IZPZECSNVCMTOL-UHFFFAOYSA-N 316.857 4.856 0 40 DJAB O=C1Nc2ccccc2S/C1=C/c1ccccc1C(F)(F)F 17063464 MPOYICXOCNFHJL-NTEUORMPSA-N 321.323 4.791 0 40 DJAB COc1ccc([C@@H](CC(C)C)NC(=O)/C=C/c2ccccc2)cc1 20047050 VPCGXEQHCHJQOF-CBHXRGPZSA-N 323.436 4.612 0 40 DJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(C)cc1 20459464 GTGLDDISJVBRRH-LJQANCHMSA-N 319.404 4.944 0 40 DJAB O=C(O)c1ccccc1Sc1ccnc2cc(Cl)ccc12 21050965 TWUGAPLZUVXOIK-UHFFFAOYSA-N 315.781 4.738 0 40 DJAB O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1cccnc1Cl 22906748 QCPYBNKQPUTATG-UHFFFAOYSA-N 320.779 4.559 0 40 DJAB CC(C)(Oc1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 30823089 QTWIHVXKPVIVEC-UHFFFAOYSA-N 314.772 4.704 0 40 DJAB Brc1ccc(-c2cc(-c3cccs3)[nH]n2)cc1 34045555 YCLHHFHTYCFVQN-UHFFFAOYSA-N 305.200 4.568 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(OC(C)C)cc2)c1 59351413 AWXYGMWHISMJRV-MRXNPFEDSA-N 311.425 4.582 0 40 DJAB CC(C)(C)Oc1ccc(C(=O)c2cc(F)c(F)cc2F)cc1 95916103 DZUDTXQTBXVIRI-UHFFFAOYSA-N 308.299 4.512 0 40 DJAB CC[C@H](NC(=O)c1cc2ccccc2o1)c1ccc(C)cc1C 219949442 RAUGKGGVSQLPBL-KRWDZBQOSA-N 307.393 4.931 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c1 225225969 SAHZFZHWHUZXDK-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB CC(C)C[C@H](NC(=O)Cc1ccccc1Cl)c1ccccc1 225437553 SBXMYIXKRQIUQD-SFHVURJKSA-N 315.844 4.786 0 40 DJAB Cc1cc(C)cc(CSCC(=O)NCCC2=CCCCC2)c1 409024201 BKHUBZOYYJODEY-UHFFFAOYSA-N 317.498 4.543 0 40 DJAB CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccc(C)cc3)cc21 75418 VNSSNRWUVIJHTR-UHFFFAOYSA-N 307.393 4.822 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 363849 GNZYSDRHNMATEF-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB Cc1cc(C)c2nc(Cl)c(CNCc3ccccc3)cc2c1 410857 NWNVFUBTALNVTF-UHFFFAOYSA-N 310.828 4.795 0 40 DJAB Cc1cc2c(O)c(-c3ccccc3)c3sc(=O)oc3c2cc1C 543555 CNEVPARHIUXNQD-UHFFFAOYSA-N 322.385 4.997 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=S)Nc1ccc(Cl)c(F)c1 3257441 USCMXTWOKPDUBZ-SNVBAGLBSA-N 320.820 4.627 0 40 DJAB Cc1ccccc1Nc1c(-c2ccc(O)cc2)nc2ccccn12 3911557 OWROHSBSEJJPBT-UHFFFAOYSA-N 315.376 4.759 0 40 DJAB COc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl 5463721 QISWSHWLQMWBEX-UHFFFAOYSA-N 319.832 4.504 0 40 DJAB O=[P@]1(c2ccccc2)Cc2ccccc2N1Cc1ccccc1 5519277 MJDPEIILCFOKAO-QHCPKHFHSA-N 319.344 4.810 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1cc2cc(Cl)ccc2o1 8122883 WOOWFQKMJXGODX-UHFFFAOYSA-N 303.720 4.786 0 40 DJAB C[C@@H](Nc1ccc(F)c(Cl)c1)c1nnc(-c2ccccc2)o1 9390261 DYTSWFJZKSPAIR-SNVBAGLBSA-N 317.751 4.702 0 40 DJAB C[C@@H](NC(=O)NCc1ccccc1Cl)c1ccc(Cl)cc1 12770527 HAAQZRWKMFSKOD-LLVKDONJSA-N 323.223 4.554 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)c2c(F)cccc2Cl)c1 13329759 UGQDRDIYMJESNJ-LBPRGKRZSA-N 305.780 4.587 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(F)cc2F)c(C)c1 13931371 VEQGIPCKMSJRGT-LBPRGKRZSA-N 320.408 4.629 0 40 DJAB CC[C@@H](NC(=O)/C=C\c1ccc(OC(C)C)cc1)c1ccccc1 17056617 XKWVWWPOYHTGQY-NLBZTSMMSA-N 323.436 4.755 0 40 DJAB O=C(C[C@H]1C=CCC1)Nc1nc(-c2ccc(Cl)cc2)cs1 20005693 DGCRZWQIRANKJE-NSHDSACASA-N 318.829 4.758 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NCCC1=CCCCC1 20460844 UQAHADHWMTXHGV-KRWDZBQOSA-N 321.848 4.504 0 40 DJAB CC[C@H]1CCCCN1C(=O)c1cc2cc(Cl)ccc2nc1C 25949419 CVXHRWNQFZBBRD-HNNXBMFYSA-N 316.832 4.601 0 40 DJAB COc1cccc2cc([C@H](C)Nc3nc4ccccc4o3)oc12 26713171 IMUSFIJWSKZUAP-NSHDSACASA-N 308.337 4.756 0 40 DJAB CCOc1ccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1 69515797 BPVPPOHJOOUBBA-AWEZNQCLSA-N 315.438 4.513 0 40 DJAB c1csc(-c2nc(CN3CCC[C@@H]3c3cccs3)c[nH]2)c1 75109066 YFOURHGMSNIJFZ-CYBMUJFWSA-N 315.467 4.537 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cccc3ccccc23)C1 100986153 IFGUNDHGPBSQBC-HRAATJIYSA-N 307.437 4.881 0 40 DJAB CCc1cccc(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1 134722140 PMTADDYIHPCLFA-UHFFFAOYSA-N 324.355 4.604 0 40 DJAB O=C(O)c1sc2c(Cl)ccc(C(F)(F)F)c2c1Cl 228942937 MMHHAVFRYLOMTM-UHFFFAOYSA-N 315.099 4.925 0 40 DJAB CC(C)c1ccc([C@@H]2OC(C)(C)[C@@H]3C[C@H](O)[C@@H](C)[C@@H]2C3)cc1 257280016 OJDIAMHLXFDUHX-CTXVOCDESA-N 302.458 4.683 0 40 DJAB Cc1cc2c(cc1C)N([C@H](C(=O)O)C(C)C)C(C)(C)C[C@@H]2C 260619534 NJMUHVOSRYZCCW-YOEHRIQHSA-N 303.446 4.505 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)SCc1ccccc1 331287 RKSLDMWBVPPUMS-ZDUSSCGKSA-N 319.857 4.909 0 40 DJAB CCOc1ccc2ccccc2c1[C@H](Cc1ccccc1)NC 1667066 YNKZJINAPSLABO-IBGZPJMESA-N 305.421 4.742 0 40 DJAB Cc1sc(NC(=O)c2ccc(F)cc2)nc1-c1ccccc1 3107718 AAPZVQNWXHSHFQ-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB COc1ccc(C)cc1NC(=O)c1cc(SC)ccc1Cl 3431155 RKLGCRLJKXKCOJ-UHFFFAOYSA-N 321.829 4.631 0 40 DJAB CCOc1ccc2ccccc2c1[C@H]1N=C(O)c2ccccc2N1 4108224 BXTTUPQTFCAATL-LJQANCHMSA-N 318.376 4.667 0 40 DJAB COc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 4739696 LVWXGJUKFCGLRT-UHFFFAOYSA-N 317.388 4.543 0 40 DJAB CC(C)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7789486 OIZTXCZHHQLKGX-UHFFFAOYSA-N 312.442 4.509 0 40 DJAB FC(F)(F)c1cccc(-c2nnc(Cl)c3ccccc23)c1 8393117 WMJFUPAUKBDRAS-UHFFFAOYSA-N 308.690 4.969 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)N1CCC[C@H]1c1ccccc1 12764600 JXTSAOXLZVWXID-HGZMWJMZSA-N 311.812 4.717 0 40 DJAB COc1ccc(C)cc1Nc1cc(-c2cccc(C)c2)nc(C)n1 15859100 IRMCDDKNQRGCTD-UHFFFAOYSA-N 319.408 4.821 0 40 DJAB COc1ccc(OC)c(Nc2ccnc3ccc(Cl)cc23)c1 16944510 UFXGBKNXHLPUMD-UHFFFAOYSA-N 314.772 4.649 0 40 DJAB C[C@@H]1C[C@H]1c1ccc(CN[C@@H](c2ccccc2)c2ccccn2)o1 28307423 JMZMXPXOOCUCRF-FPDPHYFHSA-N 318.420 4.677 0 40 DJAB CCOC(=O)c1ccc(Nc2ccnc3c(CC)cccc23)cc1 64874800 OWUAJFPJIUQRMW-UHFFFAOYSA-N 320.392 4.718 0 40 DJAB CCCCN1CCCC[C@H]1c1ccc(NC2CCCC2)nc1 72213983 KYXGEVGOZYMPOR-SFHVURJKSA-N 301.478 4.763 0 40 DJAB Cc1ccc([C@@H](O)CN[C@H](C)c2ccc3ccccc3c2)cc1 84148688 VYJDAVKCTLUHBW-IERDGZPVSA-N 305.421 4.532 0 40 DJAB Cc1ccc2nc(C)c(C(=O)Nc3c(C)cccc3C(C)C)n2c1 223148546 HCEHDTJKNGCZMT-UHFFFAOYSA-N 321.424 4.635 0 40 DJAB CC[C@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccc(C)cc1 225131820 SFNWADBMGSGZDQ-FQEVSTJZSA-N 309.453 4.812 0 40 DJAB CCCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(Cl)c1 225473980 MGGALVZNUGWSQN-UHFFFAOYSA-N 318.804 4.541 0 40 DJAB c1csc(-c2ccc3c([C@@H]4CCCN4C4CCC4)ncn3c2)c1 306125221 CJUJYXZRUANZSQ-KRWDZBQOSA-N 323.465 4.752 0 40 DJAB Cc1ccc([C@@H](C)Nc2cccc(C(=O)N3CCCCC3)c2)cc1 539734126 PIUQDLOWFSSLMF-QGZVFWFLSA-N 322.452 4.794 0 40 DJAB C[C@@H]1CCCCN1c1nc(-c2ccccc2)nc2ccccc12 120318 FRDOZXJKZOQPCX-OAHLLOKOSA-N 303.409 4.676 0 40 DJAB CCCc1ccc(-c2cc(C(=O)OC)c3ccccc3n2)cc1 372265 YAZRQIGFQSCHBM-UHFFFAOYSA-N 305.377 4.641 0 40 DJAB Clc1cccc(Nc2ncnc3sc4c(c23)CCC4)c1 553757 UPDFTZSRJPLFCM-UHFFFAOYSA-N 301.802 4.577 0 40 DJAB Cc1ccc(C(=O)c2ccc(C(=O)c3ccc(C)cc3)cc2)cc1 1719060 PATGGWXAIDKGEG-UHFFFAOYSA-N 314.384 4.765 0 40 DJAB O=C(c1cccs1)c1c(-c2ccccc2)cc2ccccn12 3194917 HFTJMJBGGCWWLG-UHFFFAOYSA-N 303.386 4.899 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1 5865384 WXBDTWMKSMLTBI-NSHDSACASA-N 324.207 4.708 0 40 DJAB c1csc(-c2nnc(CC34CC5CC(CC(C5)C3)C4)o2)c1 6926720 QYALARHHOMWLKM-UHFFFAOYSA-N 300.427 4.557 0 40 DJAB O=C(Nc1ccccc1Oc1ccccc1)c1cc(Cl)ccn1 7989256 AZFLANDIBBJOMU-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB Cc1cccc(C)c1NC(=S)N[C@@H](C)CCc1ccccc1 8687734 KOLGEUCXCXNGKF-INIZCTEOSA-N 312.482 4.611 0 40 DJAB Cc1coc2c1c(C)cc1o/c(=N/O)cc(-c3ccccc3)c12 13689140 QULBEALWERAJTM-CAPFRKAQSA-N 305.333 4.753 0 40 DJAB C[C@H](NCc1nc2ccccc2s1)c1ccccc1Cl 20567400 RCRHJXCDQPWSDT-NSHDSACASA-N 302.830 4.801 0 40 DJAB c1ccc(-c2nc(CSc3ncnc4ccccc34)co2)cc1 24283704 VCWBOQPDFRURPA-UHFFFAOYSA-N 319.389 4.577 0 40 DJAB Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(Cl)cc12 27663349 DJTNWTTXPSMSLF-UHFFFAOYSA-N 313.784 4.667 0 40 DJAB O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccoc1 32841482 OJNMTQBDOXBLHH-UHFFFAOYSA-N 303.317 4.945 0 40 DJAB O=C(Cc1cccs1)Nc1ccc2c(c1)Cc1ccccc1-2 32995998 PWZDELNBWPNTOD-UHFFFAOYSA-N 305.402 4.501 0 40 DJAB CC(C)CCNc1nc(-c2cccs2)cc(C(F)(F)F)n1 36613271 IBRGYFQUSWLHOJ-UHFFFAOYSA-N 315.364 4.682 0 40 DJAB CC(C)c1ccc([C@@H](O)c2ccc(Br)cc2)cc1 40243348 TYOSMOYYKYYVFA-MRXNPFEDSA-N 305.215 4.654 0 40 DJAB O=C(c1cc2ccccc2o1)N1CCCCC[C@H]1c1ccncc1 49764683 GPCVJWPAWGBNSM-KRWDZBQOSA-N 320.392 4.585 0 40 DJAB COc1cccc(CSCc2cc(F)cc3cccnc23)c1 59831236 IRDCVOZUFSYJGE-UHFFFAOYSA-N 313.397 4.816 0 40 DJAB CC(C)(C)c1cc(C(=O)O)c(C(C)(C)C)cc1Br 68675209 LMZHNDYHPAJYCI-UHFFFAOYSA-N 313.235 4.742 0 40 DJAB C[C@@H](N[C@H](C)c1ccc(Cl)cc1Cl)c1ccc(F)cn1 92195073 FUWZTKMTRQTUDL-NXEZZACHSA-N 313.203 4.939 0 40 DJAB Clc1ccc(OC(Cl)(Cl)Cl)c(Br)c1 95215714 XIZFMRDYVGFVFB-UHFFFAOYSA-N 324.816 4.809 0 40 DJAB O=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)O1 203213456 TWWHVRKXRMMRPN-GFUIURDCSA-N 317.694 4.626 0 40 DJAB in-vitro Cc1cccc(CCCNC(=S)Nc2cccc(Cl)c2)c1 225390858 HUFKRHOFWZALDJ-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB Cc1nc(NCCc2ccccc2)c2c3c(sc2n1)CCCC3 87712 VCXRIEYBPIBKMB-UHFFFAOYSA-N 323.465 4.533 0 40 DJAB CC[C@@]1(C)Nc2ccccc2C(=O)N1c1ccc(Cl)cc1 269274 SDEIAFPKNAMUPB-KRWDZBQOSA-N 300.789 4.539 0 40 DJAB COc1ccc2c(=O)cc(-c3ccc(Cl)cc3Cl)oc2c1 521755 JNVZEGGFENUXPZ-UHFFFAOYSA-N 321.159 4.775 0 40 DJAB biogenic O=C(/C=C/c1cccc2ccccc12)N1CCCc2ccccc21 1448334 FPXRIYGFLAQUGX-CCEZHUSRSA-N 313.400 4.832 0 40 DJAB CC[C@@H](c1ccc(OC)cc1)[C@@H](C(C)=O)c1ccc(OC)cc1 1724563 MPQKSSUCTJHMMC-PMACEKPBSA-N 312.409 4.570 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2c(C)cccc2C)c(C)c1 1913872 CJXOQJAXJIIFDU-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB COc1ccc2cc(C(=O)Nc3cccc4ccccc34)[nH]c2c1 5428880 ZCOHEANPVLEPKN-UHFFFAOYSA-N 316.360 4.582 0 40 DJAB CC(C)(C)NCc1ccc(OCc2ccccc2Cl)cc1 6882554 KXAYRLPFWYUBQA-UHFFFAOYSA-N 303.833 4.807 0 40 DJAB c1ccc2sc(SCc3ccc(-n4cccn4)cc3)nc2c1 7254577 VAWSFLZCATUPII-UHFFFAOYSA-N 323.446 4.774 0 40 DJAB O=C(CCc1ccsc1)NC1c2ccccc2-c2ccccc21 9497129 QMHFMEXIRQRPCZ-UHFFFAOYSA-N 319.429 4.567 0 40 DJAB CC1CCC(N[C@@H](C)CC(=O)Nc2ccccc2C(C)C)CC1 9515109 FUEOKAJBHFWXMP-CGZBRXJRSA-N 316.489 4.695 0 40 DJAB CCc1cccc(NC(=O)c2occc2COc2ccccc2)c1 11467741 FVNFQZDJQULVFW-UHFFFAOYSA-N 321.376 4.673 0 40 DJAB O=C1C[C@@H](c2ccccc2OC2CCCC2)c2sccc2N1 12375451 WTEYTWGNORIWQU-AWEZNQCLSA-N 313.422 4.544 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)cc1C 13930875 NZRLRPPGCPEPBI-INIZCTEOSA-N 312.482 4.968 0 40 DJAB Cc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 15539329 VFAXFPREQSHFAS-INIZCTEOSA-N 322.433 4.582 0 40 DJAB Cc1cccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)c1 20461754 ORBLCBRZFWKERL-NRFANRHFSA-N 315.416 4.823 0 40 DJAB CCCCNC(=O)c1sc2cc(Cl)ccc2c1Cl 26938661 ZUCBFTQARADKGZ-UHFFFAOYSA-N 302.226 4.738 0 40 DJAB Cn1cc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cn1 40149904 ROWSIAZIQTXCHK-UHFFFAOYSA-N 310.209 4.517 0 40 DJAB Cc1cc(Br)c2oc(-c3ccccc3F)nc2c1 40542297 SNLCSBWGKRKOQB-UHFFFAOYSA-N 306.134 4.705 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1cccc(C)c1C 44901531 GSYNNNWSORBXOI-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(S[C@@H](Cc2cccc3ccccc23)C(=O)O)cc1 225049459 SLCKOEQFSXNMBY-IBGZPJMESA-N 322.429 4.936 0 40 DJAB COc1cc(C)c(C(=O)Nc2ccc(F)cc2)cc1C(C)C 225657320 HTNKLVBZXAIQPA-UHFFFAOYSA-N 301.361 4.518 0 40 DJAB O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccccc1 556565 VTZKGCRWPPAACL-UHFFFAOYSA-N 314.816 4.583 0 40 DJAB CC(=O)c1cccc(NC(=S)Nc2cccc(Cl)c2C)c1 2663437 OXCFMRFUUJDXNG-UHFFFAOYSA-N 318.829 4.660 0 40 DJAB CCCCOc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1 5420616 KVANNWGCFHZSQA-UHFFFAOYSA-N 313.397 4.517 0 40 DJAB Cc1cc2ccccc2n1Cc1ccc(Br)cc1 6714692 IJXQUUJALLIYRC-UHFFFAOYSA-N 300.199 4.761 0 40 DJAB Cc1ccc(CN(Cc2ccco2)C(=O)c2ccc(F)cc2)cc1 6810668 WGNMHCGGPYSXGY-UHFFFAOYSA-N 323.367 4.570 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)N(C)Cc1ccccc1 8748455 FKBGYSYRUFPCJH-KRWDZBQOSA-N 324.468 4.577 0 40 DJAB CC[C@@H](C)C(=O)Nc1nc(-c2ccc(Cl)cc2)c(C)s1 12766549 GUNZLBUCBQWQFX-SECBINFHSA-N 308.834 4.757 0 40 DJAB CCOc1ccc(CNc2cc(Cl)ccc2C)cc1OC 19231124 SZWJOLBGFCRXIP-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB CCSc1ccccc1NC(=O)CSCc1ccccc1 22529156 DCNPPRXJJMPMHJ-UHFFFAOYSA-N 317.479 4.671 0 40 DJAB CC(C)c1ccccc1O[C@H](C)C(=O)NCCC1=CCCCC1 38754615 VOFUKWYATOVGSN-MRXNPFEDSA-N 315.457 4.584 0 40 DJAB Cc1ccc(CCC(=O)c2cccc(Br)c2)cc1 43212031 IULVLGKQGGBUOS-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB O[C@@H](c1ccc(Cl)cc1Cl)c1cncc2ccccc12 69266686 IHRDMNLYRJVICG-INIZCTEOSA-N 304.176 4.623 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@@H](CC)Oc1cc(C)ccc1C 224470345 POGZPUDUVHRDAB-ZWKOTPCHSA-N 319.489 4.793 0 40 DJAB CCc1cc(N)cc(Br)c1N(CC)c1ccccc1 226316128 YSLHXGRUFGSNIE-UHFFFAOYSA-N 319.246 4.752 0 40 DJAB O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCCCC1 6342293 LMERRTBHDHSBLE-UHFFFAOYSA-N 322.433 4.589 0 40 DJAB Cc1ccc(CN(Cc2ccco2)C(=O)c2ccccc2C)cc1 6810660 LANXQXLMWLHVFW-UHFFFAOYSA-N 319.404 4.739 0 40 DJAB Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)n(C(C)C)n1 11695158 DENAEARFNQOMDD-UHFFFAOYSA-N 319.408 4.692 0 40 DJAB Cc1ccc([C@H](C)NC(=O)CCSc2ccccc2)c(C)c1 20456703 WJGQARNDUZNBAR-INIZCTEOSA-N 313.466 4.663 0 40 DJAB CC(C)c1ccc(OC(=O)c2cc(-c3cccs3)on2)cc1 20896654 MDRAHSKRFNGDEA-UHFFFAOYSA-N 313.378 4.746 0 40 DJAB O=C(Nc1cccc2ncccc12)c1c(Cl)cccc1Cl 27926127 DWXGWHOZYLYYIV-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CCC[C@@H]1CCCN([C@H](C)c2nnc(-c3cccs3)o2)CC1 60904485 SXSWLKUQIYJNSH-ZIAGYGMSSA-N 319.474 4.761 0 40 DJAB CCc1ccc(-c2nc(CSC3=NCCS3)cs2)cc1 83825287 BTRRRRGNZASZQZ-UHFFFAOYSA-N 320.508 4.709 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)C1(c2ccccc2)CCCC1 225108338 SFMVQPOAPPKSKP-UHFFFAOYSA-N 301.474 4.829 0 40 DJAB CCOc1ccc(NC(=O)C(CC(C)C)(CC(C)C)OC)cc1 225614477 DBORFMIKZWKSQG-UHFFFAOYSA-N 321.461 4.501 0 40 DJAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2Sc1nc2ccccc2s1 253592437 VDCXLCMXARBDBH-SIMVJXQJSA-N 317.479 4.782 0 40 DJAB Cc1c(-c2ccc(Cl)cc2Cl)c(=O)oc2ccc(O)cc12 57999 ICNFZTKUIZUUGS-UHFFFAOYSA-N 321.159 4.781 0 40 DJAB biogenic Clc1ccc(COc2nonc2-c2ccccc2)c(Cl)c1 363671 QGIRTUOEKSMCLF-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB COc1ccccc1NC(=O)[C@H](C)c1ccc(CC(C)C)cc1 363997 NKTFPGBZHFKELB-OAHLLOKOSA-N 311.425 4.636 0 40 DJAB CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(Cl)cc12 2433844 SHOJKOAMMLTIDM-UHFFFAOYSA-N 320.864 4.696 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1cc(Cl)ccc1Cl 2660854 GLEMSUNYLOJYNA-MRXNPFEDSA-N 320.219 4.801 0 40 DJAB CC(C)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 6372559 PHVOPCGLCHIZBQ-CYBMUJFWSA-N 317.816 4.869 0 40 DJAB COc1ccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10330792 MKSWATIUJQWVQS-UHFFFAOYSA-N 311.425 4.564 0 40 DJAB O=C(CCSCc1cccc(Cl)c1)Nc1cccc(F)c1 12908599 OBBVJMSWWMAZPL-UHFFFAOYSA-N 323.820 4.741 0 40 DJAB OC1=C2C=Nc3ccccc3N=C2C[C@@H](c2ccccc2O)C1 18222461 WEVFWPLDGDRSKB-GFCCVEGCSA-N 304.349 4.570 0 40 DJAB CCNCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 20158613 KSDZPTDKBFUJFI-UHFFFAOYSA-N 303.711 4.728 0 40 DJAB OC1=Nc2c(cnn2Cc2cccs2)[C@@H](C2CCCCC2)C1 72406089 TVFPYVGWUMGCLW-CQSZACIVSA-N 315.442 4.649 0 40 DJAB Cc1ccc2nc(Cc3ccc(Br)cc3)sc2c1 73635058 HEJPBJVTHZHSIS-UHFFFAOYSA-N 318.239 4.958 0 40 DJAB Clc1cc(Br)cc(OC(Cl)(Cl)Cl)c1 95215591 JKSNFDHPHCFNOJ-UHFFFAOYSA-N 324.816 4.809 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](Nc1cccc(C(F)(F)F)c1)C2=O 100928184 RSQRXIODEQCIAU-XNRPHZJLSA-N 311.347 4.511 0 40 DJAB CC[C@@H](NC(=O)CSc1ccc(Cl)cc1)c1ccccc1 113935086 QRYDGPQCRXZAIJ-MRXNPFEDSA-N 319.857 4.700 0 40 DJAB Cc1cccc(Cl)c1NC(=O)c1ccc(-n2cccc2)cc1 174425534 XABKABWWMCRWNT-UHFFFAOYSA-N 310.784 4.691 0 40 DJAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1C 223001226 PZIQZYVPZCTZPY-MRXNPFEDSA-N 307.437 4.673 0 40 DJAB Cc1cc(C)cc(O[C@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1 225045647 BHWWKBXLEIXZAC-LJQANCHMSA-N 312.409 4.502 0 40 DJAB COc1cc(C)c(C(=O)N2CCCc3ccccc32)cc1C(C)C 225662344 FNFLRQHBYSXSEN-UHFFFAOYSA-N 323.436 4.720 0 40 DJAB Clc1ccccc1OCc1nnc(-c2ccccc2Cl)o1 120226 XOXPJXUWZXCHCD-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 364645 JBPSUAAJHZAEBO-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1C(F)(F)F 580054 RSZMJXHNMMUSFC-HNNXBMFYSA-N 323.314 4.502 0 40 DJAB Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 2785565 MRMVJAIBJAZGLY-NEPJUHHUSA-N 315.726 4.505 0 40 DJAB CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 3132721 RJKFOVLPORLFTN-COXXTLHVSA-N 314.469 4.724 0 40 DJAB Cc1sc2ncnc(N[C@@H]3CCCc4ccccc43)c2c1C 3446214 OREDCCIZMDELGG-OAHLLOKOSA-N 309.438 4.798 0 40 DJAB CC(C)CC(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12 3655312 NRTPUTFCWPVQPD-UHFFFAOYSA-N 321.376 4.648 0 40 DJAB Cc1ccc(C)c(NC(=O)c2csc(-c3cccs3)n2)c1 7917802 AMRHWSHHOXQTRP-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB O=C(N[C@H](CCc1ccccc1)c1ccccc1)C1CCCC1 40145899 SPIRWNKOYMTJST-HXUWFJFHSA-N 307.437 4.667 0 40 DJAB CCC(C)(C)c1ccc(C[C@H](C)CN2C[C@@H](C)O[C@H](C)C2)cc1 43573952 MQHLMHIZUIDKOO-RCCFBDPRSA-N 317.517 4.662 0 40 DJAB O=C(NCc1ccoc1)Nc1ccc(SC2CCCC2)cc1 47863650 RKLGQWWIDDOTRT-UHFFFAOYSA-N 316.426 4.636 0 40 DJAB CN(C)c1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1 95917337 KYCBRIUXTQOIKZ-UHFFFAOYSA-N 317.388 4.776 0 40 DJAB C[C@H](c1ccccn1)N(C)Cc1cnc(C2CCCCC2)s1 96003603 KLOPWUFEJZPBKT-CQSZACIVSA-N 315.486 4.779 0 40 DJAB CC(C)(Cc1ccccc1)NC(=S)Nc1ccc(Cl)cc1 225467314 LGYCQEMOPCKQKU-UHFFFAOYSA-N 318.873 4.648 0 40 DJAB Oc1c2cc(Cl)cc(Cl)c2nc(=S)n1-c1ccccc1 253498721 VRZVLYQZFGPUOU-UHFFFAOYSA-N 323.204 4.767 0 40 DJAB CC(C)N(c1cc(C(F)(F)F)c2cccc(O)c2n1)C(C)C 685938666 YTTUBFRJJYMOGZ-UHFFFAOYSA-N 312.335 4.582 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(-c2ccccc2)cc1 4731648 HKFQUCPTVLYJND-INIZCTEOSA-N 313.400 4.945 0 40 DJAB O=C(O)c1cccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)c1 6594916 JRTKDUKTSIEBBT-PKNBQFBNSA-N 318.328 4.541 0 40 DJAB S=C(Nc1cccc(Cl)c1)N[C@H]1CCCc2ccccc21 13823306 JDQPTVNKAPBYDJ-INIZCTEOSA-N 316.857 4.704 0 40 DJAB COc1cccc(NC(=O)Nc2ccc(Cl)cc2Cl)c1 16228077 ZLQCFGWTYQFLLS-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB O=C(Nc1cccc(Cl)c1F)N1CC[C@H]2CCCC[C@@H]2C1 40103688 WPKOWGDXMOCUBU-VXGBXAGGSA-N 310.800 4.523 0 40 DJAB c1ccc2sc(CN3CCC[C@@H]3c3ccsc3)nc2c1 48235985 BZBDEWXNCHNBHG-CQSZACIVSA-N 300.452 4.695 0 40 DJAB CN(Cc1ccccc1)C(=O)Nc1ccc(OC2CCCC2)cc1 48375311 KNJYGJCROBRTET-UHFFFAOYSA-N 324.424 4.672 0 40 DJAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CCCCCCCCCCC1 100980579 YEZWSLDNUMWFJV-HDICACEKSA-N 317.473 4.611 0 40 DJAB Cc1ccccc1[C@H]1N[C@@H](c2ccccc2C)[C@H](C)C(=O)[C@H]1C 101996837 GZFSBHPTKSDFKX-CPLUKWAASA-N 307.437 4.530 0 40 DJAB Cc1noc2c1[C@@H](c1ccc(O)cc1)C1=C(O)CC(C)(C)CC1=N2 102733912 MUOCVRZBAUZBPO-MRXNPFEDSA-N 324.380 4.539 0 40 DJAB Fc1cc(OCc2ccc(Br)cc2)ccc1Cl 147315062 LWVVELOUEYROSH-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CC(C)COc1c(Cl)cc(Br)c2cccnc12 225393799 IZXBSBBLWZCFQD-UHFFFAOYSA-N 314.610 4.686 0 40 DJAB CC[C@@H](C)NC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 356116 FYMPJSJRIYPKHY-GFCCVEGCSA-N 324.449 4.800 0 40 DJAB Cc1c(-c2ccc(C(F)(F)F)cc2)oc2ccc(F)cc2c1=O 3324759 ZXVXUKGIMZGXLV-UHFFFAOYSA-N 322.257 4.926 0 40 DJAB CCCCCOc1ccc(C(=O)NC2CCC(C)CC2)cc1 3336840 OMZJFHOLQLTEPF-UHFFFAOYSA-N 303.446 4.564 0 40 DJAB Cc1ccc(Cc2cn3cc(-c4ccccc4)nc3s2)cc1 5020401 CZSKXQQWZHNXKM-UHFFFAOYSA-N 304.418 4.962 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1F 7373507 CZUFARKBMNBZTC-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB O=C(NCCC1=CCCCC1)C1(c2cccs2)CCCC1 12157634 VJEOKGXERHXGCC-UHFFFAOYSA-N 303.471 4.567 0 40 DJAB Cc1occc1C(=O)Nc1ccc2c(c1)ncn2C1CCCCC1 12372525 UHVUOZRJLVTVBT-UHFFFAOYSA-N 323.396 4.695 0 40 DJAB Cc1cc(C)cc(NC(=O)Nc2ccc(CN3CCCC3)cc2)c1 13325260 IXNNPKUHZPNRPG-UHFFFAOYSA-N 323.440 4.543 0 40 DJAB O=C(/C=C\c1ccccc1)N(Cc1ccccc1)c1ccccc1 17023882 CNSUWVXICRPAOT-MSUUIHNZSA-N 313.400 4.933 0 40 DJAB CC(C)c1ccccc1O[C@H](C)C(=O)N1CCCc2ccccc21 20481346 NCSORLVYVNHICO-MRXNPFEDSA-N 323.436 4.557 0 40 DJAB CCN(C(=O)c1ccc(-c2ccccc2)nc1C)c1ccccc1 26857904 YAPUUOLOUUATFW-UHFFFAOYSA-N 316.404 4.724 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1cccc(C)c1C 44901532 GSYNNNWSORBXOI-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB Cc1cc([C@@H](O)c2ccccc2)cnc1SC1CCCCC1 72222797 FQDODIIOKHREBS-SFHVURJKSA-N 313.466 4.897 0 40 DJAB Cc1cc(Cl)cc2c(Nc3ccc(C(=O)O)cc3)ccnc12 78401466 FSJZDHOKOLLQPU-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB COc1ccc([C@H]2CCCN2c2nccc3ccc(F)cc23)cc1 89442081 ISDDIGZWODXKEQ-LJQANCHMSA-N 322.383 4.724 0 40 DJAB CCCC(=CC(=O)Nc1cc(NC(C)=O)ccc1Cl)CCC 92313599 PJNUWTRBAZCHQG-UHFFFAOYSA-N 322.836 4.764 0 40 DJAB Cc1nc(Cc2nc(C)c(-c3ccc(F)cc3)s2)cs1 95427185 KLRSKCNAXCWNNG-UHFFFAOYSA-N 304.415 4.613 0 40 DJAB COc1cccc2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)oc12 148064388 NUCJHMSRMSYPPS-UHFFFAOYSA-N 323.392 4.991 0 40 DJAB O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)c(Cl)c1 254303174 HFGBGXHDTDVYAH-DCAQKATOSA-N 313.228 4.551 0 40 DJAB CCCOc1ccc(C(=S)NCc2ccc(Cl)cc2)cc1 408578385 XWGSCOVIAHGGGH-UHFFFAOYSA-N 319.857 4.594 0 40 DJAB CCCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1 409100570 UXIYGVVJHGBICO-UHFFFAOYSA-N 323.465 4.956 0 40 DJAB CCOc1cc(CNc2cc(C)ccc2C)cc(Cl)c1OC 409116943 MQZRBUYQWJURAP-UHFFFAOYSA-N 319.832 4.976 0 40 DJAB COc1ccccc1/C=C/C(=O)Nc1cc(Cl)cc(Cl)c1 149663 KUAMUIIJZBTYHW-VOTSOKGWSA-N 322.191 4.654 0 40 DJAB CCC(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 360170 RBZPDKFFSAXCNF-UHFFFAOYSA-N 316.813 4.965 0 40 DJAB COc1ccc2c(c1)SCC1=C2CC[C@@]2(C)C(=O)CCC[C@H]12 384069 QNPGQRGXDQIWKA-VQIMIIECSA-N 314.450 4.724 0 40 DJAB Cc1nc(C)c(-c2csc(Nc3ccccc3C)n2)s1 813416 HINLNRMGSJLBAU-UHFFFAOYSA-N 301.440 4.935 0 40 DJAB Clc1ccc(NCCc2cccc(Br)c2)cc1 2599289 ZXPYOKNQKLRJQL-UHFFFAOYSA-N 310.622 4.757 0 40 DJAB COc1ccc(-c2nc(NCc3ccccc3)sc2C)cc1 6184117 GOEJITIHZSMSRZ-UHFFFAOYSA-N 310.422 4.739 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2ccc3ccccc3c2)cc1F 7918867 RYAZVGOUHXARLQ-YRNVUSSQSA-N 321.351 4.639 0 40 DJAB Cc1ccc(CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 9197922 AWLAHVBEBNHMBD-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)C1(c2ccc(F)cc2)CC1 21695749 SETJZWCWVBPBIB-UHFFFAOYSA-N 324.182 4.803 0 40 DJAB Clc1ccccc1COc1ccccc1CNC1CCCC1 22074221 PJVGRAJMAVJYAR-UHFFFAOYSA-N 315.844 4.951 0 40 DJAB Fc1ccc(CCNCc2ccc(-c3ccccc3F)o2)cc1 22076483 NFEGZIKYBNVJHU-UHFFFAOYSA-N 313.347 4.557 0 40 DJAB Cc1cc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 32980025 MZFFIKZSKVWERK-UHFFFAOYSA-N 307.315 4.883 0 40 DJAB Cc1ccc(C)c2sc(NNCc3ccc(Cl)cc3)nc12 40542205 NREAAKBLECZGKQ-UHFFFAOYSA-N 317.845 4.683 0 40 DJAB Fc1ccc(CN2CCC[C@@H]2c2ccsc2)c2ncccc12 51853009 OHXIEEBVWSJXIF-QGZVFWFLSA-N 312.413 4.773 0 40 DJAB C[C@H]1CCCN(Cc2c(-c3ccc(F)cc3)[nH]c3ncccc23)C1 57762044 FQSIKOKBKCRFEU-AWEZNQCLSA-N 323.415 4.601 0 40 DJAB C[C@@H]1CC(Nc2cc(F)ccc2SCC(F)F)C[C@@H](C)O1 92171002 DXEVUBWTFVQQLX-NXEZZACHSA-N 319.392 4.551 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2c(F)cccc2F)c(C)c1 225476730 JSLPWBJUKGOLLD-LBPRGKRZSA-N 320.408 4.629 0 40 DJAB CCCC(CCC)C(=O)c1ccc(Br)cc1F 575362119 DTVCBCBEOVNIKA-UHFFFAOYSA-N 301.199 4.987 0 40 DJAB Cc1ccc2sc(-c3ccc(NC(=O)C(C)C)cc3)nc2c1 53942 IULVECRNTCDZQZ-UHFFFAOYSA-N 310.422 4.866 0 40 DJAB Clc1nc(Cl)nc(Nc2ccc(C3CCCCC3)cc2)n1 152820 ZCOWQNHBEZKPJO-UHFFFAOYSA-N 323.227 4.970 0 40 DJAB O=C(OCc1ccccc1)c1cccc(OCc2ccccc2)c1 478135 IVCGFCMABFUGKT-UHFFFAOYSA-N 318.372 4.623 0 40 DJAB O=C(c1ccc(CN2CCCCC2)cc1)c1ccccc1Cl 2514519 HHWNXGOEMLHMNO-UHFFFAOYSA-N 313.828 4.557 0 40 DJAB Oc1ccc(C2(c3ccc(O)cc3)C[C@H]3C[C@@H]2[C@@H]2CCC[C@H]32)cc1 2558664 WWCSTJWKTAXUGJ-AVQSHMDHSA-N 320.432 4.840 0 40 DJAB Cc1nc(CSc2ccc(Br)cc2)cs1 5669810 LQPNZENCLTXLHZ-UHFFFAOYSA-N 300.246 4.506 0 40 DJAB O=C(NCc1cccs1)c1ccc(-c2ccc(Cl)cc2)o1 8132361 IULKYFXMQVCEFT-UHFFFAOYSA-N 317.797 4.592 0 40 DJAB CCCC[C@@H](CC)CNC(=O)CCCc1c[nH]c2ccccc12 8764562 WPLWUHFBGYEKLM-MRXNPFEDSA-N 314.473 4.823 0 40 DJAB biogenic CC1=CC(C)(C)Nc2c(C(=O)NCc3ccccc3)cc(C)cc21 9264532 VBMRCZOFHHLUIJ-UHFFFAOYSA-N 320.436 4.532 0 40 DJAB CC1(C)Cc2cc(CNc3ccc(F)c(Cl)c3)ccc2O1 10299635 PGNYRCAWKBPYDY-UHFFFAOYSA-N 305.780 4.805 0 40 DJAB Cc1cc(C)c2sc(NC(=O)CCC3CCCCC3)nc2n1 11666322 UTZIJJHJCMDNLK-UHFFFAOYSA-N 317.458 4.607 0 40 DJAB Cc1cccc(C(C)C)c1NC(=S)NCCc1ccccc1 13812492 SYKHOXNCYSQGNH-UHFFFAOYSA-N 312.482 4.648 0 40 DJAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(F)c1 14399287 SVDZGHHEZFLWNG-CYBMUJFWSA-N 315.388 4.529 0 40 DJAB Cc1ccc(C)c([C@H](C)N[C@@H](C)c2nnc(-c3ccccc3)o2)c1 40468534 PCUZXESFAKORAE-HOTGVXAUSA-N 321.424 4.765 0 40 DJAB CC(C)c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 72331649 MTJJYSGPTUUVSV-UHFFFAOYSA-N 321.342 4.759 0 40 DJAB COc1cccc(NC(=O)N(C)[C@@H](c2ccccc2)C(C)C)c1 95958898 SBGLHZPKYISMMZ-GOSISDBHSA-N 312.413 4.556 0 40 DJAB C[C@H]1CCCC[C@@H]1NC(=O)C12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2 102443130 UQEGAUNWLNQPQJ-NYTTUSFUSA-N 303.490 4.678 0 40 DJAB CCSc1ccccc1C(=O)N[C@H](C)c1ccc(CC)cc1 223090113 BNFHTKOUKNHWRU-CQSZACIVSA-N 313.466 4.852 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C 223223680 DKOVIZBOXLDXTR-KRWDZBQOSA-N 315.457 4.949 0 40 DJAB COc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1 352555 VLLOSIYBWAMLBP-UHFFFAOYSA-N 303.361 4.615 0 40 DJAB O=c1cc(-c2cc3ccccc3o2)c2cc3c(cc2o1)CCC3 491119 HMAUNOMFHMCJQT-UHFFFAOYSA-N 302.329 4.695 0 40 DJAB biogenic c1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1 1390180 VOXGIULEUXICAQ-UHFFFAOYSA-N 304.418 4.535 0 40 DJAB O=C(O)c1ccc([C@@H]2CC2(c2ccccc2)c2ccccc2)cc1 2227518 CEJKNANVEGTUHY-FQEVSTJZSA-N 314.384 4.858 0 40 DJAB Cc1ccc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1 2679681 IGJMBHZYWBZLQB-QGOAFFKASA-N 319.404 4.637 0 40 DJAB O=C(CSCc1ccccc1)c1ccccc1Br 3264973 MZAQNDBNQBRCDF-UHFFFAOYSA-N 321.239 4.565 0 40 DJAB COc1cc2ccccc2cc1C(=O)Nc1ccc(C)cc1C 3598413 MOJODCCUTUTLPV-UHFFFAOYSA-N 305.377 4.718 0 40 DJAB Cc1cccc2c1[C@H]1c3c(C)cccc3[C@@H](CC(=O)O)C[C@@H]1CC2 5742927 XWLULYBRJARUIE-JKSBSHDWSA-N 320.432 4.960 0 40 DJAB Cc1ccc(CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 10009819 VQTZGUXQUJDIIY-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB C[C@@H](Nc1ncnc2c1oc1ccccc12)c1ccc(F)cc1 22342970 OMOUDSRIIHSYGP-LLVKDONJSA-N 307.328 4.688 0 40 DJAB O=C1Nc2ccccc2CC[C@H]1Sc1ccc2ccccc2c1 32102191 WWWNYWWOTTUKBU-LJQANCHMSA-N 319.429 4.885 0 40 DJAB CCC(C)(C)c1ccc(OCC[C@@H]2CCCCN2)c(Cl)c1 42771014 UXYCLBVUMCMKGT-HNNXBMFYSA-N 309.881 4.939 0 40 DJAB Cc1nc(N(c2ccccc2)c2ccccc2)sc1C(=O)O 52508100 ZYGLEMNSLODAAF-UHFFFAOYSA-N 310.378 4.620 0 40 DJAB CCc1ccsc1C(=O)N[C@H](C)CC(C)(C)c1ccccc1 60110841 PHPDZNALAATUOS-CQSZACIVSA-N 315.482 4.797 0 40 DJAB CCCCOc1ccc(NC(=O)[C@](C)(CCC)OCC)cc1C 225694074 AVCSIPQNXLWODA-IBGZPJMESA-N 321.461 4.708 0 40 DJAB O=C(NCCc1ccccc1)[C@@H]1[C@H]2CCC=CCCC=CCC[C@H]21 1559538617 FSDMXVOISCPCOM-AERCQKQUSA-N 323.480 4.674 0 40 DJAB CCOC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12 36652 RPMRHXZIJWNMJC-UHFFFAOYSA-N 317.435 4.552 0 40 DJAB COc1ccc2c(Cl)c(C(=O)Nc3ccccc3)sc2c1 251088 XYBFMFSFAPVMCI-UHFFFAOYSA-N 317.797 4.816 0 40 DJAB Cc1ccc2cccc(OC(=O)/C=C/c3ccc(Cl)cc3)c2n1 4064200 SXLJIUNKUMFJGJ-XYOKQWHBSA-N 323.779 4.815 0 40 DJAB O=C(CCC1CCCC1)Nc1nc(-c2ccccc2)cs1 6341438 CKFIARPFIXMDCH-UHFFFAOYSA-N 300.427 4.719 0 40 DJAB CC(=O)Nc1nc(CSc2ccc3ccccc3c2)cs1 24919996 ICKSHJRZJIEDGS-UHFFFAOYSA-N 314.435 4.547 0 40 DJAB Cc1cc2cc(NC(=O)c3cc(Cl)ccc3F)ccc2[nH]1 40072680 BHNIBMFXFSBRFQ-UHFFFAOYSA-N 302.736 4.521 0 40 DJAB Cc1ccsc1CN(C)C(=O)Nc1ccccc1C(C)C 43230359 KVADABKWACLGBR-UHFFFAOYSA-N 302.443 4.844 0 40 DJAB Cc1ccc(NC(=S)Nc2ccccc2OC(C)C)cc1 44077242 NYOITINYXLMNBY-UHFFFAOYSA-N 300.427 4.591 0 40 DJAB CCCCCCOc1ccc(C(=O)c2ccc(Cl)nc2)cc1 45038808 VUWGBJXMGHLLCH-UHFFFAOYSA-N 317.816 4.925 0 40 DJAB Cc1cc(=O)oc2cc(NC(=O)C[C@@H](C)CC(C)(C)C)ccc12 68741391 AVAUTLPFBQZAQN-GFCCVEGCSA-N 315.413 4.502 0 40 DJAB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cccc(C)c1 71844350 KZVZUIVZNGTIJR-WOJBJXKFSA-N 307.437 4.793 0 40 DJAB CC(C)CN1CCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1 72214201 ODCVFFCHZJPZEO-LJQANCHMSA-N 309.457 4.642 0 40 DJAB CCOc1ccc(-c2csc(-c3cccc(N)c3)n2)c(C)c1 76560690 VTJICBRMPGUHCA-UHFFFAOYSA-N 310.422 4.766 0 40 DJAB Cc1ccc(CSc2nc(-c3ccccc3C)n[nH]2)c(C)c1 95116151 SVSYHGMFWVVNJU-UHFFFAOYSA-N 309.438 4.689 0 40 DJAB CC[C@@H](C)Oc1c(C)cc(NC(=O)C2(C)CCCC2)cc1C 225598325 RTISXSPTABHSHB-OAHLLOKOSA-N 303.446 5.000 0 40 DJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccccc1Cl 155351 QVFYLBYASYJMTH-UHFFFAOYSA-N 314.816 4.583 0 40 DJAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(C)cc2C)cc1 588402 QYYAGSCKNAHQRE-HNNXBMFYSA-N 311.425 4.834 0 40 DJAB c1ccc(-c2cc(-c3cccnc3)nc(-c3cccnc3)c2)cc1 1596362 AVRNQSGQWCVNNK-UHFFFAOYSA-N 309.372 4.873 0 40 DJAB COc1ccc(NC(=O)c2ccc(SC)cc2)c2ccccc12 4517658 CCLSMQAZEOZFSU-UHFFFAOYSA-N 323.417 4.823 0 40 DJAB O=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21 4566528 RTOLLIIPIHMGAY-UHFFFAOYSA-N 302.398 4.866 0 40 DJAB COc1ccc2c(c1)-c1cc(OC)ccc1C2c1ccccc1 4900473 ZJRSTCMPNLMMOE-UHFFFAOYSA-N 302.373 4.864 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC1(Cl)Cl 6215555 HYXWLTOLJUKVKW-CQSZACIVSA-N 322.191 4.611 0 40 DJAB CCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 8227213 PWWMTLHILVHUJY-UHFFFAOYSA-N 310.224 4.682 0 40 DJAB CC[C@@H](C)NCc1ccc(OCc2ccc(Cl)cc2)cc1 8325993 FYENNIPVOMHVOF-CQSZACIVSA-N 303.833 4.807 0 40 DJAB Cc1ccc(-c2ccc(CCC(=O)Nc3ccccc3)o2)cc1 11690409 VXOQQXCHVPDJQA-UHFFFAOYSA-N 305.377 4.826 0 40 DJAB COc1ccc(NC(=S)Nc2c(C)cccc2C)cc1Cl 16182778 KHZGUERQRYDZEG-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB Cc1cc(OCC[C@@H]2CCCCN2)c(Cl)c(C)c1Cl 42773710 TVVYRRSMFJGQSA-LBPRGKRZSA-N 302.245 4.521 0 40 DJAB Clc1ccc(NCc2cc(CN3CCCCC3)cs2)cc1 45796093 MXYVKPJITFFMHK-UHFFFAOYSA-N 320.889 5.000 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118924696 MLNZCTSOJJGHSQ-XWOJZHJZSA-N 314.469 4.579 0 40 DJAB C[C@H](CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 221718434 PEBUPXQQXQAIDN-QGZVFWFLSA-N 315.416 4.887 0 40 DJAB CC[C@@H](NC(=O)c1ccc(C)cc1C)c1ccc(OC)c(C)c1 224624648 PYFWXAVDIYPDEL-GOSISDBHSA-N 311.425 4.502 0 40 DJAB CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCC)c(C)c1 225704321 KRFLSXFHSUOUSU-IBGZPJMESA-N 321.461 4.708 0 40 DJAB Cc1cc(C)c(NC(=O)COc2ccc3ccccc3c2)c(C)c1 493262 RYGBAMGYPKCHEB-UHFFFAOYSA-N 319.404 4.783 0 40 DJAB Cn1c(-c2ccc(Cl)cc2)cn2cc(-c3ccccc3)nc12 4678513 YBAYSNNXVZEPOL-UHFFFAOYSA-N 307.784 4.660 0 40 DJAB Brc1ccc(Sc2ncnc3sccc23)cc1 5560708 RWOSMZDAOLJQJG-UHFFFAOYSA-N 323.240 4.605 0 40 DJAB S=c1sc2ccccc2n1CN1CCc2sccc2C1 14309319 RYVAHHCVJVPFDR-UHFFFAOYSA-N 318.492 4.510 0 40 DJAB CCc1cc(C(=O)O)c2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2 20191809 FBPKUNWXLTUBIV-NRFANRHFSA-N 323.436 4.847 0 40 DJAB CC(C)c1ccccc1O[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C 20493731 GLIJDLHUBRYZRW-HOTGVXAUSA-N 323.436 4.555 0 40 DJAB c1ccc(-n2c(SCc3cccnc3)nc3ccccc32)cc1 27774734 ZTXPQKRYEHYKMD-UHFFFAOYSA-N 317.417 4.713 0 40 DJAB CCCn1c(NC(=O)Nc2ccc(C)cc2C)nc2ccccc21 27923576 LRALIEKMFBIORC-UHFFFAOYSA-N 322.412 4.707 0 40 DJAB CN(C(=O)c1ccc(Cl)cc1Cl)[C@H]1CCc2ccccc21 32905609 ORWUAUACVJTQJD-INIZCTEOSA-N 320.219 4.753 0 40 DJAB CCc1cccc(CC)c1NC(=O)N(C)Cc1ccc(C)cc1 40098973 NUOQTUTWVZAPGO-UHFFFAOYSA-N 310.441 4.784 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)N(C)Cc1sccc1C 43172556 ULCOHAWJUZMOGV-UHFFFAOYSA-N 308.834 4.682 0 40 DJAB O=C(c1ccc(Oc2ccccc2)cc1)c1cc(F)ccc1F 95917297 LUWZGNXZWDTVLK-UHFFFAOYSA-N 310.299 4.988 0 40 DJAB Cc1ccccc1NC(=O)C1[C@@H]2CCC[C@@H]1C2c1ccccc1 100547395 HKAPEJUHOSORBY-NXMBOHNASA-N 305.421 4.763 0 40 DJAB C[C@@H]1CCCCN1c1ccc(-n2cccc2)cc1Br 226275839 NZGKOHHVMMTGDZ-CYBMUJFWSA-N 319.246 4.619 0 40 DJAB Cc1c(-c2ccccc2)[nH]c2cccc(C(F)(F)F)c2c1=O 685938328 HPEGGHOVOQMNNT-UHFFFAOYSA-N 303.283 4.522 0 40 DJAB Cc1ccc(F)cc1NC(=O)CCCc1c[nH]c2ccccc12 3396339 VIWAOVLSYSPAEG-UHFFFAOYSA-N 310.372 4.577 0 40 DJAB CC(C)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 4666190 LOBYZNBZHFDJFY-UHFFFAOYSA-N 319.404 4.981 0 40 DJAB CCN(Cc1ccccc1)C(=O)c1c(Cl)cccc1Cl 4700554 UOESRFLCLJDTJN-UHFFFAOYSA-N 308.208 4.656 0 40 DJAB O=C1SC(c2ccccc2)(c2ccccc2)c2cscc21 5368262 SBLMVOPSPGHDSM-UHFFFAOYSA-N 308.427 4.927 0 40 DJAB O=C(Nc1ccc2c(c1)CCC2)c1ccc(Cl)cc1Cl 6236261 BMMLOAWCBMJIFT-UHFFFAOYSA-N 306.192 4.734 0 40 DJAB Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 6841412 CDGBZNICVMCZNR-UHFFFAOYSA-N 301.389 4.843 0 40 DJAB Cc1cccc2sc(NC(=O)C(C)(C)c3ccccc3)nc12 7725188 NSYXHVLOLJOMDT-UHFFFAOYSA-N 310.422 4.521 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)(C)C)cc1 12777523 JGIPGQTZHXHTCE-HNNXBMFYSA-N 311.425 4.699 0 40 DJAB C[C@](O)(c1cccc(Cl)c1)[C@@H](c1ccccc1)c1ccccn1 13281544 SIQJKXNPTOTGHR-PMACEKPBSA-N 323.823 4.775 0 40 DJAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1C1CCCCCCCCCCC1 16137980 SHVRJFJVSJLOJY-QZTJIDSGSA-N 319.489 4.835 0 40 DJAB CN(C(=O)c1ccccc1Nc1ccccc1)c1ccccc1 32714720 MQTFNHWYQJMZKP-UHFFFAOYSA-N 302.377 4.707 0 40 DJAB Cc1cc(F)ccc1NC(=O)N[C@H](C)c1cccc(Cl)c1 40103554 BPHGFIJKDWUULA-LLVKDONJSA-N 306.768 4.670 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2cc3c(ccc4ccccc43)[nH]2)o1 48361727 VCPUGMLBHBRCNU-ZDUSSCGKSA-N 318.376 4.714 0 40 DJAB CC[C@@H](C)NCC[C@H](c1ccccc1)c1ccc(C)c(C)c1O 51330935 DHGAGDUMVANCKL-VQIMIIECSA-N 311.469 4.919 0 40 DJAB Cc1cc2nc(Nc3nc4ccc(F)cc4s3)oc2cc1C 57352983 MUIUQAJTMLRUML-UHFFFAOYSA-N 313.357 4.937 0 40 DJAB CCC1(CC)Oc2ccc(N[C@@H](C)c3cncc(F)c3)cc2O1 97105127 DOPVPFARGBYUJW-LBPRGKRZSA-N 316.376 4.681 0 40 DJAB C[C@]12C[C@]3(C(=O)Nc4cccc(Cl)c4Cl)[C@@H]1CC[C@]23C 100983335 AWZIJBZJALQBJF-MSQAHXEGSA-N 310.224 4.758 0 40 DJAB Cc1ccc(-c2nnc(-c3cc4ccccc4nc3C)o2)cc1 103272067 AGXVYAVWDUCXNJ-UHFFFAOYSA-N 301.349 4.569 0 40 DJAB ClCc1c(-c2c(Cl)cncc2Cl)noc1C1CC1 204010819 MVZWNBAQYGMVOM-UHFFFAOYSA-N 303.576 4.660 0 40 DJAB Cc1nc(-c2ccc(Br)cc2)sc1C(F)(F)F 259213765 IBZHNWDOQGAPFZ-UHFFFAOYSA-N 322.149 4.900 0 40 DJAB Cc1cc(C)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 685937867 XVLXOHZWHNAKJR-UHFFFAOYSA-N 322.252 4.586 0 40 DJAB CCC(C)(C)c1ccc(C[C@H](C)CN2C[C](C)O[C@H](C)C2)cc1 1560407434 BRRCHVWAHZWZDD-DLBZAZTESA-N 316.509 4.825 0 40 DJAB COc1ccccc1Oc1ncnc2oc(-c3ccccc3)cc12 1394401 FIUTTWDMJKKZMN-UHFFFAOYSA-N 318.332 4.691 0 40 DJAB CC(C)c1nc2sc3c(=S)nc[nH]c3c2c2c1CCC2 5822552 QKMABHWGFYVEHK-UHFFFAOYSA-N 301.440 4.514 0 40 DJAB CCCCNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 6042667 MOYNKIOFTGIENQ-UHFFFAOYSA-N 318.420 4.740 0 40 DJAB O=c1c2c(C3CC3)csc2[nH]c(=S)n1C1CCCCC1 6909119 BOZNRTRAQAXTNA-UHFFFAOYSA-N 306.456 4.503 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc(F)c(Cl)c1 8746122 HMZOJQJNVYTPBF-GFCCVEGCSA-N 321.779 4.502 0 40 DJAB Cc1cc(F)ccc1NC(=O)c1csc(-c2ccccc2)n1 12819401 RKRJGRCLYCCOLO-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 14292008 ZTJWINMMQGINNE-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(C)cc1C 22530082 DVNFYWYDNPWSKO-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB Clc1ccc(CNc2ncnc3c2oc2ccccc23)cc1 28498711 CFKPQOBNYYJZQU-UHFFFAOYSA-N 309.756 4.642 0 40 DJAB CCCCn1c2ccc([C@H](C)O)cc2c2cc([C@H](C)O)ccc21 73634178 MEOKVDSCJKMXES-KBPBESRZSA-N 311.425 4.701 0 40 DJAB O=C([C@@H]1CC=CCC1)N(Cc1ccccc1)Cc1ccccc1 75403661 DMJWJUAVMAMSKR-HXUWFJFHSA-N 305.421 4.572 0 40 DJAB Cc1cc(Nc2ccccc2C(=O)O)c2c(C)ccc(C)c2n1 78401586 LAXDNWTZTYCXQH-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB CCCC[C@H](CC)C(=O)c1cc(Br)ccc1F 168428245 ZSNMAQAIEJTVRL-JTQLQIEISA-N 301.199 4.987 0 40 DJAB C[C@@H]1CCCN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)C1 216841780 VGNBQMXWMPHVHR-CQSZACIVSA-N 324.399 4.866 0 40 DJAB Cc1c(C=O)c2cc(OC(C)C)ccc2n1CCc1ccccc1 217775060 SDHCCMAZJKRKMO-UHFFFAOYSA-N 321.420 4.792 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccccc2OC(C)C)c(C)c1 219742495 GLSIBEARQIOEJP-INIZCTEOSA-N 311.425 4.582 0 40 DJAB C[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc2c(c1)CCC2 223259327 PHGMGBYZMOYUSQ-OAHLLOKOSA-N 319.448 4.545 0 40 DJAB CC[C@H](NC(=O)CCc1ccc(Cl)cc1)c1ccccc1C 225311207 LQXJSTVZNFIRBW-SFHVURJKSA-N 315.844 4.849 0 40 DJAB Cc1ccc(CCCNC(=S)Nc2cccc(Cl)c2)cc1 225386669 IWYJYRFMBBKOJW-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB Cc1ccccc1[C@@H](NC(=O)NC1CCCCC1)c1ccccc1 225755733 IXYPDDDIDCWEPO-FQEVSTJZSA-N 322.452 4.716 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@@H]2CCC[C@H](C)[C@H]2C)c1 228971656 IPKDNEZGQOVLQF-ARFHVFGLSA-N 318.461 4.956 0 40 DJAB CCCN(c1ccc(Oc2ccccc2)cc1)[C@H](CC)C(=O)O 260680872 WDMCHUCDZWUVCX-GOSISDBHSA-N 313.397 4.559 0 40 DJAB CC(=O)c1cn(CCOc2ccc(C)c(C)c2)c2ccccc12 409198760 KOAFKRMFGNALSO-UHFFFAOYSA-N 307.393 4.540 0 40 DJAB Cc1ccc(OC(C)C)c(-c2ccc(C(=O)O)c(C(C)C)n2)c1 585265151 HSJRXTMCZHEOMU-UHFFFAOYSA-N 313.397 4.666 0 40 DJAB O=C(c1ccc(-c2ccccc2)cc1)N1CCC(C2CC2)CC1 1141789319 WICHTPWGGIMOFH-UHFFFAOYSA-N 305.421 4.616 0 40 DJAB CCC1CCC(C(=O)Nc2ccc(Br)cc2)CC1 240494 HNQZDUYPBVNOBR-UHFFFAOYSA-N 310.235 4.604 0 40 DJAB CC[C@@H](C)Cn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21 572618 FDTVJZUINMZSCV-CQSZACIVSA-N 324.424 4.767 0 40 DJAB CCCCCC[C@@H]1OC[C@@]2(COC(C)=O)[C@@H](C)[C@@H]1C(C)=C[C@H]2C 2139361 AJARVPVQKHTUGJ-XIHRTOKZSA-N 322.489 4.753 0 40 DJAB biogenic CC1CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1 6259330 FYHLMVVNQWHNQJ-UHFFFAOYSA-N 321.420 4.619 0 40 DJAB CC(=O)c1c(C)[nH]c(-c2csc(-c3cccc(F)c3)n2)c1C 7845981 OLPHGRJBLNFLEM-UHFFFAOYSA-N 314.385 4.764 0 40 DJAB Cc1nc(Nc2ccc(OC(C)C)cc2)cc(-c2ccccc2)n1 11907799 MVGHTAACUUOKMN-UHFFFAOYSA-N 319.408 4.983 0 40 DJAB O=C(NCC1CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 12932438 SUMPFTKTNIJNFM-UHFFFAOYSA-N 319.326 4.512 0 40 DJAB Cc1cc(C)cc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)c1 14258056 JLVDCHPTIYOETJ-UHFFFAOYSA-N 308.381 4.706 0 40 DJAB COc1ccccc1NC(=O)CCS[C@H](C)c1ccccc1 32778754 SIVOFYVLMOYBTN-CQSZACIVSA-N 315.438 4.518 0 40 DJAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccccc2C)cc1 44901553 RRNXEHIXCGLODC-IBGZPJMESA-N 311.425 4.521 0 40 DJAB Cc1ccc(Cl)c2c(Nc3ccc(C(=O)O)cc3)ccnc12 53994882 RWFXMPDPHQRNDF-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB Cc1ccc(CO)c(OCc2c(Cl)cccc2Cl)c1C 95095209 JEEHQVXIYDWVSV-UHFFFAOYSA-N 311.208 4.682 0 40 DJAB CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2ccccc2[nH]1 95098031 UEMBFHYQXOXQQQ-INIZCTEOSA-N 300.402 4.630 0 40 DJAB Clc1cc(Br)ccc1OC(Cl)(Cl)Cl 95215436 RATOLGXJPGXBKT-UHFFFAOYSA-N 324.816 4.809 0 40 DJAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101391420 AHWGQXNCUMTDOK-WGBDABJCSA-N 312.240 4.548 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@H]2C[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 102804935 SANYBHKIPWUEOR-OIINIIFISA-N 316.485 4.659 0 40 DJAB CC(C)c1ccc(CCC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 103157532 NPMXTMBNFFXVEW-LQJIQPLVSA-N 313.485 4.684 0 40 DJAB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OC(C)C)c(C)c1 225700386 WQQDWEAZJJURBB-IBGZPJMESA-N 321.461 4.706 0 40 DJAB C[C@H](CCO)CC[C@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C 230162006 MCHQEVJMCLOQAZ-AZNNDXHDSA-N 310.522 4.779 0 40 DJAB biogenic,in-vitro CC(C)Oc1ccc([C@@H](CC(=O)N2CCCCC2)C(C)C)cc1 488421 WXLJHPWRAQERJU-IBGZPJMESA-N 317.473 4.616 0 40 DJAB biogenic CSc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1 3548816 PTLGNCYKRJNXIT-CMDGGOBGSA-N 303.814 4.714 0 40 DJAB O=C(Sc1ccc(F)cc1F)c1cnc(Cl)c(Cl)c1 4289253 YPORHXJBSIUMMM-UHFFFAOYSA-N 320.147 4.599 0 40 DJAB CCC[C@@H]1O[C@](C)(CCc2ccc(OC)cc2)OC[C@@H]1CC 4783545 FJESNYDLIVHHTL-YTQUADARSA-N 306.446 4.586 0 40 DJAB CCCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 5864655 OSZQHNPEOKGROJ-UHFFFAOYSA-N 307.752 4.520 0 40 DJAB Cc1noc2c1N=C(c1ccccc1O)C[C@H](c1ccccc1)C2 6483999 KYPVEJPBWRQNFF-HNNXBMFYSA-N 318.376 4.539 0 40 DJAB CC(C)c1ccc2occ(CC(=O)Nc3ccc(F)cc3)c2c1 6809876 XOWXBKJEYTYOQO-UHFFFAOYSA-N 311.356 4.877 0 40 DJAB CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2C(C)C)cc1 28295957 SCUXKLDMYQIYIM-CYBMUJFWSA-N 303.475 4.872 0 40 DJAB Cc1ccc(-c2noc(-c3cc(Cl)nc4ccccc34)n2)cc1 40478854 MHNRGVNWVWHZMA-UHFFFAOYSA-N 321.767 4.914 0 40 DJAB O=C(Nc1ccccc1)N1CCC[C@H]1c1ccccc1Cl 46018603 UNCRKFLXLNZPAI-INIZCTEOSA-N 300.789 4.709 0 40 DJAB Cc1ccc(NC(=O)CCCCC(=O)c2ccccc2)c(C)c1 48169955 XQDAPFNDWSIADV-UHFFFAOYSA-N 309.409 4.685 0 40 DJAB CC(C)(C)c1ccc(C2=NC3(CCCCC3)N=C2S)cc1 67172574 NBJFBVLQTZNRSJ-UHFFFAOYSA-N 300.471 4.776 0 40 DJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccc(F)cc2)c1 69634219 ZDMMMLVRQNUSAX-AWEZNQCLSA-N 315.388 4.664 0 40 DJAB CCCCc1ccc([C@H](O)c2ccc(Br)cc2)cc1 95728943 YWUNSXITSORFCW-KRWDZBQOSA-N 319.242 4.873 0 40 DJAB c1ccc([C@H](NC[C@@H]2C[C@@H]2c2ccccc2)c2ccncc2)cc1 95981661 IKMIORSJIUAYGD-BDTNDASRSA-N 314.432 4.564 0 40 DJAB Cc1ccc([C@H](NC(=O)c2ccc(F)cc2)c2ccccc2)cc1 216263836 CQSKPKJSZXVRMV-HXUWFJFHSA-N 319.379 4.654 0 40 DJAB CC[C@H](NC(=S)Nc1cccc(F)c1)c1ccc(C)cc1C 225715025 RRNHKEVHHRRKHK-KRWDZBQOSA-N 316.445 4.880 0 40 DJAB S=C(Nc1cccc2ccccc12)N1CCc2ccccc21 546956 YOQRFKRXCQIGGS-UHFFFAOYSA-N 304.418 4.599 0 40 DJAB Cc1ccnc(Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n1 1441964 MSZWUEVEFJIRPV-UHFFFAOYSA-N 313.445 4.829 0 40 DJAB COc1cccc(-c2nnc(-c3cccc4ccccc34)o2)c1 1580797 NXPVYUDPLZYPSR-UHFFFAOYSA-N 302.333 4.565 0 40 DJAB COC1=N[C@]2(C)C(C)=C(c3ccccc3)[C@@]1(C)c1ccccc12 1585993 GYDWNULVKPTFRB-NHCUHLMSSA-N 303.405 4.705 0 40 DJAB CC(C)OCCCNc1nc(-c2ccccc2)nc2ccccc12 1912257 CIJJQCWJPGDRRB-UHFFFAOYSA-N 321.424 4.524 0 40 DJAB O=C(NCC1CCCCC1)c1ccc(Oc2ccccc2)cc1 3451730 YPCMIIHRXSCMEG-UHFFFAOYSA-N 309.409 4.789 0 40 DJAB CCC(=O)c1cc(C)c(O)c(Sc2cccc3cccnc23)c1 4784620 ONGNLNKYZKKTDB-UHFFFAOYSA-N 323.417 4.993 0 40 DJAB CCCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 5671941 UYXCXBYJQHMFTK-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 7053114 GZAVJGFPKCZIMD-CQSZACIVSA-N 317.454 4.618 0 40 DJAB COc1ccccc1/C=C/C(=O)Nc1ccccc1C(C)(C)C 7264441 APQJOQNDOMYUPR-BUHFOSPRSA-N 309.409 4.645 0 40 DJAB Cc1ccc(-c2nc(-c3ccc4c(c3)CC(=O)N4)cs2)c(C)c1 8209878 IEXJGQVFTNWCRN-UHFFFAOYSA-N 320.417 4.589 0 40 DJAB Cc1ccc(NC(=O)N2CC[C@@H](C)Sc3ccccc32)cc1 8327598 AUUKYIMXRZILPD-CQSZACIVSA-N 312.438 4.918 0 40 DJAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2 33621270 DNYHUHLGVWFVQQ-SQFISAMPSA-N 315.372 4.810 0 40 DJAB CCCCc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2)cc1 33785389 LCBYNOIVYMUCHN-MRXNPFEDSA-N 311.425 4.744 0 40 DJAB Cc1cc(Br)ccc1C(=O)c1ccc(Cl)cc1 36829433 STFHIJJTYRLARJ-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CCN(C(=O)c1cc2ccccc2cc1OC)c1ccc(F)cc1 39978256 ZLLOTTMNHJVSPJ-UHFFFAOYSA-N 323.367 4.654 0 40 DJAB CCCCc1nc(CN(C)[C@H](C)c2ccccc2OC)cs1 40120433 FUYGZGOPSDJVIG-CQSZACIVSA-N 318.486 4.687 0 40 DJAB CC(C)c1ccccc1NC(=O)N1CCC[C@H](C(F)(F)F)C1 40525710 RXGVQZOKBVCXQW-LBPRGKRZSA-N 314.351 4.616 0 40 DJAB OC1=NC(=S)S/C1=C/c1ccc(SC(F)(F)F)cc1 96926569 CPMMUJVHNVFNRU-VMPITWQZSA-N 321.370 4.628 0 40 DJAB COc1cc2ccccc2cc1C(=O)NC(C)(C)CC(C)(C)C 224476494 RJGOGDIZWGDWLG-UHFFFAOYSA-N 313.441 4.793 0 40 DJAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCCCC)cc1 225621800 WMEURGHQAQXANY-IBGZPJMESA-N 321.461 4.789 0 40 DJAB CCCCCCc1ccc(C(=O)CCCCC(=O)OC)cc1 575357473 MNSJMNQQIRVTAX-UHFFFAOYSA-N 304.430 4.726 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1C 288435 IVHGCJHCWUDSIQ-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB O=C1CCCCCCCCCC[C@H]1C(=O)Nc1ccccc1 481710 DYYACTDVIFENGZ-QGZVFWFLSA-N 301.430 4.725 0 40 DJAB Cn1nc(Cl)c(Cl)c1Oc1ccc(Cl)cc1Cl 1387207 ZSYZMSKUZLCGLX-UHFFFAOYSA-N 311.983 4.826 0 40 DJAB Cn1c(Cl)c(C(=O)Nc2ccc(Cl)cc2)c2ccccc21 1393056 DGBHLXYEPIJNFG-UHFFFAOYSA-N 319.191 4.737 0 40 DJAB aggregator OCc1cc2ccccc2nc1SCc1ccc(Cl)cc1 1394774 QBFDQLRFXPALMC-UHFFFAOYSA-N 315.825 4.673 0 40 DJAB O=C(Oc1ccccc1)N1[C@@H]2C=C(c3ccccc3)C[C@H]1CC2 1582204 WPQOQSWPWMWHQZ-ZWKOTPCHSA-N 305.377 4.506 0 40 DJAB C/C=C/C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C 4598778 CHOIAKHIWWDUGT-INMFWDSUSA-N 306.409 4.541 0 40 DJAB Cc1ccc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)o1 6509972 CNNAIWPSZPUIQY-UHFFFAOYSA-N 305.377 4.527 0 40 DJAB c1ccc(-c2nnc(SC[C@@H]3CCCO3)c3ccccc23)cc1 7150851 ZLOZQUUFFIBMSB-HNNXBMFYSA-N 322.433 4.568 0 40 DJAB Cc1nc(-c2cccc(F)c2)sc1C(=O)Nc1ccccc1 7845973 HQLKECWKAHVMMP-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB CC(C)Oc1cccc(NC(=O)c2ccccc2OC(C)C)c1 10156203 MVGTVKSVTWZCOX-UHFFFAOYSA-N 313.397 4.513 0 40 DJAB Cc1ccc(C)c2sc(NC(=O)CCc3cccs3)nc12 24553942 NQCFRTDATDNPGM-UHFFFAOYSA-N 316.451 4.546 0 40 DJAB CCN(Cc1cccs1)C(=O)c1ccc2[nH]c(C)c(C)c2c1 32722437 FHJAHKYZTYCBOB-UHFFFAOYSA-N 312.438 4.509 0 40 DJAB CN(C(=O)Nc1ccccc1C(F)(F)F)C1CCCCC1 40096026 GJWONVWJKAXTEV-UHFFFAOYSA-N 300.324 4.502 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1Cl 44903479 SEODUMIVWAJQIF-CQSZACIVSA-N 317.816 4.671 0 40 DJAB CN(c1ccccc1)c1ccccc1NC(=O)NC1CCCC1 58390751 NLDDMCDAFMWLKD-UHFFFAOYSA-N 309.413 4.519 0 40 DJAB Cc1ccc(C)c(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1 223001362 RBAQIWYLUWOGJX-MRXNPFEDSA-N 307.437 4.673 0 40 DJAB Nc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1 225324253 LXOXWTNKCYDFHW-UHFFFAOYSA-N 320.417 4.672 0 40 DJAB CC[C@H](NC(=O)c1cc[nH]c1C(C)C)C(C)(C)c1ccccc1 513297624 YMFSOCJGBIYSTL-KRWDZBQOSA-N 312.457 4.624 0 40 DJAB CCCCCOC(=O)NC1c2ccccc2Oc2ccccc21 1661546 PIIQTOABHTTXII-UHFFFAOYSA-N 311.381 4.798 0 40 DJAB Fc1ccc2nc(Nc3nc4ccccc4s3)sc2c1 4137767 KSNMSWWHRCEPTM-UHFFFAOYSA-N 301.371 4.789 0 40 DJAB CCCCc1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1 6138500 GNTWJOGKVIHPGM-INIZCTEOSA-N 311.425 4.744 0 40 DJAB O=C(O)c1ccccc1SCc1c(Cl)cccc1Cl 6222348 JOPUXPKCWATCEM-UHFFFAOYSA-N 313.205 4.984 0 40 DJAB Cc1cc(C)cc(Oc2nc3cc(C)nn3c3ccccc23)c1 7737825 CYZKAIQLFMRCGS-UHFFFAOYSA-N 303.365 4.600 0 40 DJAB Cc1ccc(NC(=O)c2occc2COc2ccccc2)c(C)c1 12618862 CYVAVIWPVBCDOM-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=S)Nc1cccc2ccccc12 17054733 IWZHRPHVAXRHTK-CQSZACIVSA-N 318.445 4.988 0 40 DJAB CSCc1cccc(C(=O)N[C@H](C)c2cccc(Cl)c2)c1 21911442 XFPLLEZDJIXDSI-GFCCVEGCSA-N 319.857 4.694 0 40 DJAB O=C(Cc1ccccc1F)Nc1ccc(Nc2ccccc2)cc1 32720190 GEKQUODIBWJRTA-UHFFFAOYSA-N 320.367 4.751 0 40 DJAB CC(C)c1cccc(NC(=O)c2cc(-c3cccs3)[nH]n2)c1 51315639 IFCCNALPTXPNQS-UHFFFAOYSA-N 311.410 4.514 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc(C)c(C)c1 64982567 RNNASWYXEPABBE-MRXNPFEDSA-N 311.425 4.580 0 40 DJAB Cc1c(F)cccc1NC(=S)Nc1cc(F)ccc1Cl 71760539 AFRZNWIQIHQNGX-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NC2CCCCCC2)c1 225543709 LNQGWZKZROEFNP-MRXNPFEDSA-N 317.473 4.725 0 40 DJAB CCc1ccc(NC(=S)NC2(c3ccco3)CCCC2)cc1 225850462 VEKFCJCIMPERMI-UHFFFAOYSA-N 314.454 4.598 0 40 DJAB C[C@]12CC[C@]3(C)c4ccc(O)cc4CC[C@@]3(C)[C@]1(C)CC[C@@H]2N 242547636 KOMDGAHWSJHKSD-SRHPJPHMSA-N 313.485 4.530 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 245239069 FBMMXOLGRMTVQU-ZDPVWBBSSA-N 316.485 4.803 0 40 DJAB Cc1ccccc1O[C@H](C)C(=O)Nc1cc(Cl)ccc1Cl 364688 UTEFCDXFHUALNJ-LLVKDONJSA-N 324.207 4.708 0 40 DJAB COc1ccc([C@H]2CCC[C@@H](CCc3ccc(O)cc3)O2)cc1 899816 VKLGDLFSGNHXAV-VQTJNVASSA-N 312.409 4.644 0 40 DJAB biogenic,in-vitro CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12 2083752 RYVDGRVJSAHXNY-UHFFFAOYSA-N 322.408 4.805 0 40 DJAB C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(Cl)c23)C1 3327226 HZZGYTUOFJPWLV-VIFPVBQESA-N 315.829 4.532 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 5471204 IABBDHOXHRVAOU-HNNXBMFYSA-N 311.425 4.699 0 40 DJAB CSc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1 6662134 GAUBOSRIOPFCRP-UHFFFAOYSA-N 310.422 4.759 0 40 DJAB CCCCCc1nn2cc(-c3ccccc3OCC)nc2s1 6748236 CSGONGMEOWGGSG-UHFFFAOYSA-N 315.442 4.589 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)Cc1cccs1 6784393 MOLWSXIIVUHNCA-UHFFFAOYSA-N 307.846 4.708 0 40 DJAB CSc1ccc([C@H]2Nc3ccccc3-c3cc(C)nn32)cc1 13123883 GKXYBUHUMGKAQY-SFHVURJKSA-N 307.422 4.553 0 40 DJAB Cc1cc(C)nc(NC(=O)Nc2ccc(Cl)cc2Cl)c1 13320282 QTQMMIQDZBUGNJ-UHFFFAOYSA-N 310.184 4.649 0 40 DJAB CCc1ccccc1NC(=O)[C@H](C)Oc1cccc2ccccc12 13708874 ONKFYWRNSZEZHS-HNNXBMFYSA-N 319.404 4.808 0 40 DJAB O=C(Nc1cccnc1)N1c2ccccc2Sc2ccccc21 13717128 LWYIMABHAUZHGG-UHFFFAOYSA-N 319.389 4.916 0 40 DJAB C[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1cccs1 20536126 BOOJOHGCZDNEFZ-SECBINFHSA-N 314.332 4.650 0 40 DJAB CCCCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 21944792 LMMQLKFRGBLGJD-UHFFFAOYSA-N 319.408 4.668 0 40 DJAB O=C(O)c1ccccc1[C@H]1CCc2c(ccc3ccccc23)O1 36149740 DSUSLYCWYNOKDG-LJQANCHMSA-N 304.345 4.604 0 40 DJAB Cc1cc(N)c2nc(Nc3nc4ccccc4s3)sc2c1 57352477 QODIVZKARQVKCP-UHFFFAOYSA-N 312.423 4.540 0 40 DJAB CCCOc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1 59351411 CDBRCVOUTGUJJZ-INIZCTEOSA-N 311.425 4.583 0 40 DJAB O=C(Nc1cccc2[nH]ccc12)C1(c2cccc(Cl)c2)CCC1 69348654 WJVVYGGFLQYZJK-UHFFFAOYSA-N 324.811 4.882 0 40 DJAB COc1ccc([C@H](C)N[C@@H](C)c2ccncc2)c2ccccc12 95419205 NGJYDIVEKYFKEB-GJZGRUSLSA-N 306.409 4.655 0 40 DJAB CC1(C)CC2=Nc3ccccc3N[C@H](c3cccnc3)C2=C(O)C1 100630811 XNTQYMXXSAXOGU-LJQANCHMSA-N 319.408 4.953 0 40 DJAB Cc1ccc(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c(C)c1 222999992 OEMIZPPXGKFBKU-KRWDZBQOSA-N 321.464 4.602 0 40 DJAB Cc1ccc(C[C@H](Oc2cccc3ccccc23)C(=O)O)c(C)c1 225026497 CECWVCHPTLVHBL-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)C3CC3)c2)cc1 225383563 TYLZKHBGCWYVQY-UHFFFAOYSA-N 321.420 4.564 0 40 DJAB COc1ccccc1Nc1nc(-c2ccc(C)c(C)c2)c(C)s1 409045077 YEHUDLOYKXHJKA-UHFFFAOYSA-N 324.449 5.488 0 40 DJAB CCCC[C@@H](CC)C(=O)c1ccc(OCCN2CCCC2)cc1 575358908 IZDGKXRJWORUFF-QGZVFWFLSA-N 317.473 4.560 0 40 DJAB COc1ccc(NC(=O)c2ccc(Cl)s2)c2ccccc12 263533 UFWDNGOXKOWTKU-UHFFFAOYSA-N 317.797 4.816 0 40 DJAB O=C(COc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 3163606 FMEAZIGTABORLX-UHFFFAOYSA-N 315.583 4.909 0 40 DJAB COc1ccc(C(=O)CNc2ccccc2-c2ccccc2)cc1 3273045 ASGXALZQKAPMNB-UHFFFAOYSA-N 317.388 4.657 0 40 DJAB O=C(CSC1CCCCC1)c1ccccc1Br 3279400 LHDBAJQSCCGMQS-UHFFFAOYSA-N 313.260 4.698 0 40 DJAB Cc1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1Cl 4711949 HVEWMPWCKGGJSE-UHFFFAOYSA-N 312.800 4.550 0 40 DJAB CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@](C)(O)C[C@@]4(C)CC[C@@H]32)C1 4896957 ATOJYLFXZWAWCW-HXOHHMPKSA-N 318.501 4.715 0 40 DJAB c1ccc(CC2=NN[C@@H](c3cccc4ccccc34)S2)cc1 5515938 JBEWDGXEPIFZDE-LJQANCHMSA-N 304.418 4.731 0 40 DJAB Cc1oc(-c2ccccc2)cc1C(=O)N[C@@H](C)c1ccccc1 5697146 XMPIIRGDWPOANJ-AWEZNQCLSA-N 305.377 4.746 0 40 DJAB COc1ccccc1/C=C/C(=O)Nc1ccc2ccccc2c1 7654232 SALVIGWVWOQCRS-ACCUITESSA-N 303.361 4.500 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1c(C)nc2ccccc2c1C 7920200 BBWSTXKVBAFZDK-UHFFFAOYSA-N 308.356 4.551 0 40 DJAB O=c1c(-c2ccccc2)c(Cc2ccccc2)[nH]c2ccccc12 8628047 RCUSTSZJTASCHP-UHFFFAOYSA-N 311.384 4.786 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2cccc3ccccc23)c1 13710236 AAHSNRGEZHBXQY-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1cccc(Cl)c1 20110821 ITJYHUQJORRYHM-AWEZNQCLSA-N 324.207 4.790 0 40 DJAB Cc1ccc(NC(=O)c2cccnc2Nc2cccc(F)c2)cc1 22053795 MUXRFLRMZIKUFK-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB CCN(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccccc1 60101139 FBSVMXWIWPLPRJ-UHFFFAOYSA-N 311.278 4.511 0 40 DJAB C[n+]1ccc2ccccc2c1S[C@@H]1CC[C@@H]2C[C@@H]3C[C@@H]2[C@@H]1C3 103959984 PDZMIZHYGWJDIZ-BMYMKOSGSA-N 310.486 4.581 0 40 DJAB CC(C)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4=O)C1 104038155 JMDLYACWFYZOQW-MCHXDPIISA-N 304.474 4.961 0 40 DJAB C[C@]1(O)C[C@@]2(C)[C@@H](CC[C@@]2(C)O)[C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@H]21 118927126 AUJYFVLNTWWEIM-UAMJIQGISA-N 320.517 4.531 0 40 DJAB CC[C@@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccccc1C 223206681 ZINQUONZSTYREL-HXUWFJFHSA-N 309.453 4.812 0 40 DJAB CC(C)c1ccc(NC(=S)NC2(C3CC3)CCCC2)cc1 225843766 VSFALAWSBXQMLE-UHFFFAOYSA-N 302.487 4.819 0 40 DJAB COc1cc(-c2nc3cc(Cl)cc(Cl)c3o2)ccc1O 226291092 ZOIFJEKVDARSRD-UHFFFAOYSA-N 310.136 4.516 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 253611246 FBMMXOLGRMTVQU-DXUNKFAKSA-N 316.485 4.803 0 40 DJAB O=C(Nc1ccc2ccccc2c1)c1ccc2ncsc2c1 2627412 HTOCYHNBVMTEFM-UHFFFAOYSA-N 304.374 4.702 0 40 DJAB O=C(NC[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Cl)c(Cl)c1 6925813 HFGBGXHDTDVYAH-HBNTYKKESA-N 313.228 4.551 0 40 DJAB CCc1ccc(NC(=S)N[C@@H](C)CCc2ccccc2)cc1 7528382 LFJCIBSFIVZJNV-HNNXBMFYSA-N 312.482 4.557 0 40 DJAB COc1ccc(NC(=S)Nc2cc(C)ccc2C)cc1Cl 13935137 QNGOIKLSOXDYJR-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB Cc1c(C(=O)N2CCc3ccccc32)oc2c(Cl)cccc12 14909111 LIHWHFLLKBWVCV-UHFFFAOYSA-N 311.768 4.598 0 40 DJAB c1ccc(C2=N[C@@H](c3cccs3)N[C@@H]2c2ccccc2)cc1 16478130 QLWSFZWQNFVVEC-MJGOQNOKSA-N 304.418 4.581 0 40 DJAB O=C(O)/C=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 20526813 NCLJCASXDZRFBS-FNORWQNLSA-N 323.175 4.670 0 40 DJAB O=C(Nc1nc(C2CC2)cs1)c1ccc(-c2ccccc2)cc1 25560363 KIMVIBYCJDVEAO-UHFFFAOYSA-N 320.417 4.940 0 40 DJAB Cc1nc2c(-c3ccccc3)cnn2c(NC2CCCCC2)c1C 27586126 QWAPWZGNLDEGSZ-UHFFFAOYSA-N 320.440 4.758 0 40 DJAB O=C(Nc1ccncc1)c1sc2cccc(Cl)c2c1Cl 27980182 ZPLVGOXZEQHBCN-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CCn1c2ccccc2c2cc(N[C@H](C)c3nnc(C)o3)ccc21 71902380 HCDFIAUFBUKELC-GFCCVEGCSA-N 320.396 4.679 0 40 DJAB C[C@H](Nc1ncnc2ncccc12)c1ccc(Cl)c(Cl)c1 95973290 TZIHNYPXWDYJCK-VIFPVBQESA-N 319.195 4.505 0 40 DJAB CC(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4=O)C1 104038150 JMDLYACWFYZOQW-ZBSOERELSA-N 304.474 4.961 0 40 DJAB CC[C@H](NC(=S)Nc1cccc(F)c1)c1ccccc1C 225757316 GWQBDHSEDLNJQM-INIZCTEOSA-N 302.418 4.572 0 40 DJAB c1ccc(-c2ccc(Oc3ncnc4ccsc34)cn2)cc1 536711990 XCTJYJSRUSMQID-UHFFFAOYSA-N 305.362 4.546 0 40 DJAB Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 126465 XCHUFBUJPINCOG-UHFFFAOYSA-N 303.409 4.596 0 40 DJAB CCC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 1719612 ILGVOWDGSHSWPC-UHFFFAOYSA-N 315.967 4.591 0 40 DJAB CCCCCn1c([C@H](CCCC)NC(C)=O)nc2ccccc21 1927004 GJBAORMQCXCCHO-KRWDZBQOSA-N 315.461 4.594 0 40 DJAB Fc1ccccc1C1N(c2ccccc2)CCN1c1ccccc1 3145653 RBVKVPZOMPYEIC-UHFFFAOYSA-N 318.395 4.851 0 40 DJAB O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccncc1 3150113 PVSDLARAULUXIL-UHFFFAOYSA-N 308.768 4.654 0 40 DJAB Cc1ccccc1Nc1coc2ccc3c(C)cc(=O)oc3c12 4499374 GIBNMDXHBAGPFR-UHFFFAOYSA-N 305.333 4.900 0 40 DJAB CCCCOC(=O)c1ccc(NC(=O)CCC2CCCC2)cc1 5465956 MDGOYZACJWUUNS-UHFFFAOYSA-N 317.429 4.552 0 40 DJAB Clc1ccc(C(c2ccc(Cl)cc2)c2cncnc2)cc1 5882972 FOQIAMHLCXUKND-UHFFFAOYSA-N 315.203 4.964 0 40 DJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 13993655 CZGNXVWRRDUJPQ-NSHDSACASA-N 324.207 4.708 0 40 DJAB CC(C)Oc1ccccc1C(=O)Nc1cccc2ccccc12 14663928 ODSUCMQXVPERTN-UHFFFAOYSA-N 305.377 4.879 0 40 DJAB CC(C)c1ccccc1O[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C 20493733 GLIJDLHUBRYZRW-CVEARBPZSA-N 323.436 4.555 0 40 DJAB O=C(Nc1ccccc1)c1ccc(SCc2cccnc2)cc1 32478443 FJRUYBGNPOHVHF-UHFFFAOYSA-N 320.417 4.626 0 40 DJAB CC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 36562531 BCGFTOLYVUBQNX-OAHLLOKOSA-N 308.208 4.875 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1c(C)cccc1C 44884322 UTBJZHFWGHNJQC-KRWDZBQOSA-N 311.425 4.716 0 40 DJAB Clc1cccc(N2Cc3ccc(Br)cc3C2)c1 59503630 KBKGBHGYPNFUPP-UHFFFAOYSA-N 308.606 4.623 0 40 DJAB Cc1noc([C@@H](C)S[C@H](C)c2ncc(-c3ccccc3)o2)n1 95414549 CQPQOAJHLDSHLT-GHMZBOCLSA-N 315.398 4.588 0 40 DJAB CC/C=C/C/C=C/C/C=C/C=C/[C@@H](O)C/C=C/CCCC(=O)O 98043853 WLOUCHKFBGGNEB-DARULYNNSA-N 318.457 4.964 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)NC(C)(C)CC(C)(C)C 224465999 MKLPFZNQKUPPIW-INIZCTEOSA-N 319.489 4.792 0 40 DJAB Fc1cccc(NC(=S)NC2(c3ccccc3)CCCC2)c1 225854972 NCGZQAJKBDEDDP-UHFFFAOYSA-N 314.429 4.582 0 40 DJAB CC(C)N(C)c1cccc(NC(=O)Nc2cccc3cc[nH]c23)c1 548485595 QWYIRZHGUFNUQS-UHFFFAOYSA-N 322.412 4.657 0 40 DJAB COC(=O)CCCCC(=O)c1cc(Cl)cc(Cl)c1Cl 575361425 DGIVBMMQZGDSET-UHFFFAOYSA-N 323.603 4.563 0 40 DJAB O=C(OCCCCC(F)(F)F)OCCCCC(F)(F)F 1772820766 PGABSTKXGDLEIO-UHFFFAOYSA-N 310.234 4.605 0 40 DJAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1cccc(Cl)c1 45267 RHDNKNVNMHTZRE-JQWIXIFHSA-N 318.631 4.870 0 40 DJAB COc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1 1009451 GRLAWUWNQXWQMJ-UHFFFAOYSA-N 318.376 4.691 0 40 DJAB Cc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1C 4676421 JBWWVPSNCFBJGK-UHFFFAOYSA-N 316.404 4.545 0 40 DJAB Cc1nc(NCCC2=CCCCC2)c2oc3ccccc3c2n1 5252741 ZBFKPBGXRIKEOX-UHFFFAOYSA-N 307.397 4.987 0 40 DJAB CS[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 5764450 HKULWYSNQPZVSM-BCYZHJNNSA-N 302.483 4.980 0 40 DJAB CCc1ccc(CN(Cc2ccco2)C(=O)c2ccccc2)cc1 6747411 OBCCJYSNBGYWJE-UHFFFAOYSA-N 319.404 4.685 0 40 DJAB Cc1cc2nc(C)n(CCCOc3ccccc3C)c2cc1C 6767830 GQKIFLAQOMYFKV-UHFFFAOYSA-N 308.425 4.739 0 40 DJAB CCc1cccc(NC(=S)Nc2ccc(OC)c(Cl)c2)c1 7351673 WELKLNDAJZQZOB-UHFFFAOYSA-N 320.845 4.720 0 40 DJAB CCOc1ccccc1CNC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 8325584 BYDHSDXSUJIDHU-SHYIKFMPSA-N 313.485 4.924 0 40 DJAB CN(C(=O)c1ccc(Cl)cc1Cl)[C@@H]1CCc2ccccc21 32905608 ORWUAUACVJTQJD-MRXNPFEDSA-N 320.219 4.753 0 40 DJAB Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1 32924113 RCYNULOHRKVOCT-UHFFFAOYSA-N 323.487 4.581 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1[nH]c2ccccc2c1Cl 40143352 KUAOAWIBSVHYHY-UHFFFAOYSA-N 302.736 4.521 0 40 DJAB CC1(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCCC1 60613027 VLFDFEXIJFXOGE-UHFFFAOYSA-N 309.409 4.784 0 40 DJAB Fc1cc(F)cc(NC(=S)Nc2ccc(Cl)cc2F)c1 71761060 GTUNUJYSEWGQCY-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB CC(C)(C)c1cc(NCc2ccc(F)c(F)c2)n(C(C)(C)C)n1 78737171 HZFAAWHNLAENMR-UHFFFAOYSA-N 321.415 4.826 0 40 DJAB C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C)CC(=O)O 95100255 KHCCSRVJJDOANA-SQOWSMRPSA-N 324.505 4.871 0 40 DJAB O=C(c1ccc(-c2ccccc2)cc1)C(F)(F)C(F)(F)F 95916061 BIMSUTJFYPHYII-UHFFFAOYSA-N 300.226 4.734 0 40 DJAB CC(C)C[C@H](NC(=O)CCc1ccc(F)cc1)c1ccccc1 223359395 PGDMQGFFRXEJSZ-IBGZPJMESA-N 313.416 4.662 0 40 DJAB Cc1ccsc1-c1nc(O)c2c3c(sc2n1)CCCCC3 408993262 VZBIFOHRXAJBTJ-UHFFFAOYSA-N 316.451 4.703 0 40 DJAB Cc1cc(C)c2c(=O)c(-c3nc4ccccc4s3)coc2c1 1463824 FCFIAMSPYVJDTI-UHFFFAOYSA-N 307.374 4.687 0 40 DJAB biogenic CC(C)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(C)C 4506234 OZJSRLQDDWTFAY-UHFFFAOYSA-N 324.424 4.511 0 40 DJAB Cc1ccc(/C=C/C(=O)NC(c2ccccc2)c2ccccc2)o1 6278744 OIMNWRJNKLFWPE-CCEZHUSRSA-N 317.388 4.507 0 40 DJAB Cc1ccc2c(CC(=O)Nc3ccc(Cl)cc3)coc2c1C 6809888 HJUKNWZRLUPVGG-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB C[C@@H](SCc1ccc(Cl)cc1)C(=O)Nc1ccccc1 7483503 HXFPXSLIFBPDQK-GFCCVEGCSA-N 305.830 4.600 0 40 DJAB COc1cccc(NC(=O)N[C@H](CC(C)C)c2ccccc2)c1 11556160 HOKNAHGDSMEAFO-GOSISDBHSA-N 312.413 4.604 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc2ccccc2c1 13627222 RMAIFMMDVCOTDA-LJQANCHMSA-N 319.404 4.944 0 40 DJAB CC(C)C[C@@]1(C)Nc2ccccc2C(=O)N1C1CCCCC1 20636637 YBLZEUXFFRKARH-IBGZPJMESA-N 300.446 4.649 0 40 DJAB CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1OC 21520564 XBEXMPHWILKFQE-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB CCOc1c(Cl)cc(Cl)cc1CNCCc1ccccc1 22074365 NIPDQCICPAWVKB-UHFFFAOYSA-N 324.251 4.724 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(F)c(F)c1 22591721 CRZFNEZMVJHRSD-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3c(C)cccc3C)no2)cc1 27581358 OGYZFQJDXYNJFE-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(C)C)c1C 31673714 RNDRVPAYDAEIPQ-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB Cc1ccc([C@H]2CCCN2C(=O)Nc2ccc(C)c(C)c2)cc1 36620510 AKPWVYVSGLTPPT-LJQANCHMSA-N 308.425 4.981 0 40 DJAB C[C@H](SCc1ccc(Cl)cc1Cl)C(=O)NC(C)(C)C 48381974 FWFKXTRBJKWUQX-VIFPVBQESA-N 320.285 4.530 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)C1C2CC3CC(C2)CC1C3 69834742 LXHBLGQTAKHRML-UHFFFAOYSA-N 303.833 4.659 0 40 DJAB c1ccc(Oc2ccc(Oc3nc4ccccc4o3)cc2)nc1 71810546 YODKLQQCRMLZNQ-UHFFFAOYSA-N 304.305 4.807 0 40 DJAB Cc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)nc(N)n2)o1 71977936 BUVXUGGJWVRHNJ-UHFFFAOYSA-N 320.179 4.601 0 40 DJAB c1ccc(CN2CCCC[C@@H]2c2cccnc2NC2CCC2)cc1 72213924 GBMXVOBFANBLLC-HXUWFJFHSA-N 321.468 4.773 0 40 DJAB C[C@H]1CCC[C@@H](c2ccccc2)N1C(=O)Cc1ccccc1F 75109294 NJKLTPXVMFEMBV-KXBFYZLASA-N 311.400 4.511 0 40 DJAB CC[C@H](C)Oc1ccc(Br)c(O[C@@H](C)CC)c1 95915463 XAZPDXPFVARZQE-QWRGUYRKSA-N 301.224 4.804 0 40 DJAB c1ccc([C@H](NC[C@@H]2C[C@H]2c2ccccc2)c2ccncc2)cc1 95981660 IKMIORSJIUAYGD-FKBYEOEOSA-N 314.432 4.564 0 40 DJAB Fc1ccccc1CN1CC=C(c2nc3ccccc3s2)CC1 216784493 FZLZKKPCIMUEHZ-UHFFFAOYSA-N 324.424 4.725 0 40 DJAB C[C@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccoc1 540696164 ICDNXQVTONPXSF-AWEZNQCLSA-N 303.365 4.767 0 40 DJAB Fc1cccc(Cl)c1OCOc1c(F)cccc1Cl 2362803858 VIGUKHQQPRCULH-UHFFFAOYSA-N 305.107 4.687 0 40 DJAB O=C(Nc1nc2c(ccc3ccccc32)s1)c1cccs1 179182 ZFUWLOGXZUJSMJ-UHFFFAOYSA-N 310.403 4.763 0 40 DJAB CC(=O)Nc1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1 303325 KSQUXLWSQGOPOX-UHFFFAOYSA-N 305.381 4.554 0 40 DJAB CN(C)Cc1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1 1685328 BUUWPDIOISGSRB-UHFFFAOYSA-N 318.464 4.630 0 40 DJAB CCN(CC)CCOc1ccc(C)cc1[C@@H](C)c1ccccc1 1700058 ALBUBMYBEPOFBZ-SFHVURJKSA-N 311.469 4.867 0 40 DJAB Cc1occc1C(=O)NCCC(c1ccccc1)c1ccccc1 2748402 YRLRHJKBOKEOHO-UHFFFAOYSA-N 319.404 4.540 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Sc2ccccc2Cl)c1 3447841 UIVRDTQTZSXHLZ-LBPRGKRZSA-N 305.830 4.768 0 40 DJAB O=C(O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 3906219 PEIGAFLQZLAFNK-VCCNMJPESA-N 319.404 4.681 0 40 DJAB O=C(CSc1ccc2ccccc2n1)c1ccc(Cl)s1 5627588 MQUTXDZLRCILKB-UHFFFAOYSA-N 319.838 4.925 0 40 DJAB Cc1ccc(NC(=O)Cc2coc3cc(C)cc(C)c23)c(C)c1 6809772 KZFCBESJXOGYNW-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB C[C@@H](NC(=O)NCc1ccccc1Cl)c1cccc(Cl)c1 12744575 UOPVSOWGSZOXPL-LLVKDONJSA-N 323.223 4.554 0 40 DJAB Cc1cc(C)cc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)c1 13001111 PNQKUIJFYLMDAU-UHFFFAOYSA-N 322.408 4.615 0 40 DJAB C[C@H]1CCC[C@@H](C)N1C(=O)CC(c1ccccc1)c1ccccc1 13958590 UALMAMFREKWKOW-HDICACEKSA-N 321.464 4.998 0 40 DJAB CC1CCC(NC(=O)C(c2ccccc2)c2ccccc2)CC1 14717804 CQFXEWJJZSEHCX-UHFFFAOYSA-N 307.437 4.513 0 40 DJAB O=C(Nc1ccccc1SCC(F)(F)F)c1ccccc1 14900880 IMIGVCPDTXBIJZ-UHFFFAOYSA-N 311.328 4.593 0 40 DJAB Cc1ccc2nc(NC(=O)Nc3ccc(F)cc3F)sc2c1 16348711 RINZNZJYDYJYHS-UHFFFAOYSA-N 319.336 4.527 0 40 DJAB COc1ccc(NC(=S)Nc2cccc(F)c2C)cc1Cl 71760545 GFEBXTTYOQEPOD-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB CCSc1ncccc1[C@H]1CCCCN1C(=O)OC(C)(C)C 72217210 NRQCRLKAJXMOPJ-CQSZACIVSA-N 322.474 4.656 0 40 DJAB Cc1cc(O)c(C(C)C)cc1NC(=O)c1c(F)cccc1Cl 95431736 NVHZKLOZVPOLIQ-UHFFFAOYSA-N 321.779 4.869 0 40 DJAB Cc1ccc(-c2nnc(S[C@H](C)c3ncc(C)o3)o2)c(C)c1 95457511 CRXMTEMHOSYAOD-GFCCVEGCSA-N 315.398 4.503 0 40 DJAB Cc1c(Cl)cccc1C(=O)c1ccccc1Br 95916335 MXAGWQGKYQZAGN-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](Sc1nc3ccccc3s1)C2=O 100928278 PBYUNFICKSTVJR-LGFNAOKASA-N 317.479 4.782 0 40 DJAB CCCC[C@@H](CC)C(=O)c1cc(Br)ccc1F 168428145 ZSNMAQAIEJTVRL-SNVBAGLBSA-N 301.199 4.987 0 40 DJAB CCOc1c(Cl)cc(CNc2ccc(CC)cc2)cc1OC 195658712 DGWDIUOOXOUNKR-UHFFFAOYSA-N 319.832 4.922 0 40 DJAB Cc1c(N)cccc1-c1nc(-c2ccc(Cl)cc2Cl)no1 225171387 RBJWCJANOAJKQM-UHFFFAOYSA-N 320.179 4.601 0 40 DJAB Cc1ccc([C@H](C)NC(=O)C2(c3ccccc3)CCCC2)c(C)c1 225192392 BYCUDQAOJXKFKJ-SFHVURJKSA-N 321.464 4.993 0 40 DJAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(O[C@@H](C)CC)c(C)c1 225620124 DMPRZVLOWWBOGD-HNAYVOBHSA-N 321.461 4.706 0 40 DJAB CC[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc(C)cc1 225629972 SDSMOUJEDLAZMG-HXUWFJFHSA-N 307.437 4.755 0 40 DJAB Cc1ccc(CSc2nnc(C)n2-c2ccc(C)c(C)c2)cc1 409098744 JRDDZZDNMKKEOM-UHFFFAOYSA-N 323.465 4.793 0 40 DJAB O=C(c1cccc(Oc2ccccc2)c1)N1CCc2ccccc21 3517583 IHYWTYZCBNBZHY-UHFFFAOYSA-N 315.372 4.682 0 40 DJAB CC(=O)c1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1 4301839 QPSQBMKPKGRQGT-UHFFFAOYSA-N 317.348 4.631 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1cccc(Cl)c1C 14022471 BTDCRLMIDLZCNB-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(Cl)cc2F)c1 14274157 WNAKALVAWQMMBI-LBPRGKRZSA-N 305.780 4.587 0 40 DJAB Cc1cc(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)c(C)o1 16299525 BTMIRBCANPPDJK-AWEZNQCLSA-N 321.829 4.517 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc3c2CCCC3)cc1F 18919399 WUOPVVNPVALQNJ-UHFFFAOYSA-N 314.429 4.822 0 40 DJAB Clc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12 20565211 WFNFOCDKYKTUBV-UHFFFAOYSA-N 319.235 4.807 0 40 DJAB COc1ccc(Cl)cc1NC(=O)CCc1ccccc1Cl 36702666 KBCSWAHQDMZKTQ-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB O=C(c1ccccc1)N1CCCC[C@H]1c1cnc2ccccc2c1 72219602 RUTQUKWCKGUVQR-FQEVSTJZSA-N 316.404 4.602 0 40 DJAB O=C(OCc1ccccc1)N1CCCC[C@H]1c1cccs1 72221663 UGXBZNUMUDCOCK-HNNXBMFYSA-N 301.411 4.612 0 40 DJAB C[C@H](N[C@H](C)c1ccc(Cl)cc1Cl)c1ccc(F)cn1 92195070 FUWZTKMTRQTUDL-ZJUUUORDSA-N 313.203 4.939 0 40 DJAB O=C(Sc1nc2ccccc2[nH]1)c1ccc2ccccc2c1 107699214 GNTJHKHYULHAJR-UHFFFAOYSA-N 304.374 4.649 0 40 DJAB Cc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1 226251173 QGQAPECIDOCHGA-UHFFFAOYSA-N 320.461 4.894 0 40 DJAB CCc1cccc(C)c1NC(=O)c1ccc(N(CC)CC)cc1 60744 BJOZVHFPAMKGJV-UHFFFAOYSA-N 310.441 4.656 0 40 DJAB COc1ccc(-c2nc3cccc(C)n3c2NCCC(C)C)cc1 417141 ABRIQDFOCJUIQY-UHFFFAOYSA-N 323.440 4.776 0 40 DJAB CCN(CC)c1cc(C)c2cc(Cc3ccccc3)ccc2n1 1701915 VCFWRWYELBNBQC-UHFFFAOYSA-N 304.437 4.980 0 40 DJAB Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1 3324063 DDWIPRAPOUIPAQ-UHFFFAOYSA-N 317.436 4.842 0 40 DJAB Cc1sc2nc(-c3cccs3)nc(N3CCCC3)c2c1C 3406893 YVKAXIUSVGAJME-UHFFFAOYSA-N 315.467 4.637 0 40 DJAB CCOC(=O)[C@H](c1cc(C)c(C)cc1C)C(Cl)(Cl)Cl 5575509 HTWXCEUFLYHXAM-LBPRGKRZSA-N 323.647 4.629 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2C)cc1 5752536 GNCGDHHJJIXYCW-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB O=C(Nc1c(O)c(Cl)cc(Cl)c1Cl)c1cccs1 5770509 PWRVYDMVRAPUBS-UHFFFAOYSA-N 322.600 4.666 0 40 DJAB O=C(Nc1ccc(Cl)cn1)Nc1ccc(Cl)cc1Cl 13320283 PXWNVHUVJWRHEP-UHFFFAOYSA-N 316.575 4.686 0 40 DJAB Cc1ccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)cc1 13791948 YARCIGQLSSAZKO-UHFFFAOYSA-N 324.371 4.500 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2cccc(Cl)c2)cc1 13816080 GNSVPIQMVQZZSI-LBPRGKRZSA-N 304.846 4.696 0 40 DJAB c1csc(C2=N[C@H](c3cccs3)[C@@H](c3cccs3)N2)c1 15079653 CHAHLJPKSHDPTQ-ZIAGYGMSSA-N 316.476 4.704 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)CSc2ccc(C)cc2)cc1 15402752 SRGGLTNXOCQFGM-OAHLLOKOSA-N 313.466 4.527 0 40 DJAB Cc1cccc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)n1 21894337 DOAFBCOMGWWBAJ-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB CCCn1c(C)cc(-c2csc(Nc3ccccn3)n2)c1C 23625484 ZCEUWKGWRGHJKJ-UHFFFAOYSA-N 312.442 4.777 0 40 DJAB COc1ccc2[nH]cc(C(=O)c3ccc(C(C)(C)C)cc3)c2c1 41539600 XEEIPDIFWYNIGA-UHFFFAOYSA-N 307.393 4.705 0 40 DJAB O=C1[C@@H]2C=CC=C3C=CC=C([C@@H]32)N1c1ccc(-c2ccccc2)cc1 54360577 UCHPQUACSSPUQR-IRLDBZIGSA-N 323.395 4.883 0 40 DJAB C[C@@H]1CCCN(C(=O)N[C@H](c2cccs2)C(C)(C)C)CC1 63402749 RAYHFYQOLWVYIG-UKRRQHHQSA-N 308.491 4.667 0 40 DJAB Fc1ccc(OCc2cccc(Br)c2)cc1Cl 70168548 AFUDPLHDMWYBGU-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB O=C(N[C@H](c1ccccc1)C1CCCCC1)[C@H]1C[C@H]2C=C[C@H]1C2 103191697 YQDWCILPLXRHNP-MVJPYGJCSA-N 309.453 4.636 0 40 DJAB Cc1ccc(S[C@@H](Cc2c(C)cc(C)cc2C)C(=O)O)cc1 225137382 MHNDFRDWXFXDRR-SFHVURJKSA-N 314.450 4.708 0 40 DJAB C[C@H]1CCCCN1c1ccc(-n2cccc2)cc1Br 226275848 NZGKOHHVMMTGDZ-ZDUSSCGKSA-N 319.246 4.619 0 40 DJAB CCOc1c(Cl)cc(CNc2ccc(C)cc2C)cc1OC 409119365 SHFXIPUSIBCCQZ-UHFFFAOYSA-N 319.832 4.976 0 40 DJAB CCC(=O)c1cn(CCOc2cc(C)ccc2C)c2ccccc12 560749 JZDHAPGPSDSYPR-UHFFFAOYSA-N 321.420 4.930 0 40 DJAB COc1ccc(C(=O)c2ccccc2Cc2ccccc2)cc1 1592926 RTXBITHAFGZTTA-UHFFFAOYSA-N 302.373 4.517 0 40 DJAB CC(C)OP(=O)(OC(C)C)C(C(F)(F)F)C(F)(F)F 1649986 ATYMUVUKQLLYOL-UHFFFAOYSA-N 316.178 4.523 0 40 DJAB C[C@H]1C[C@H](C)OP(=O)(Oc2ccc(Cl)cc2Cl)O1 1671016 FSFXGQRPEMGPHI-YUMQZZPRSA-N 311.101 4.694 0 40 DJAB O=c1cc(Nc2ccc(Cl)c(Cl)c2)c2ccccc2o1 4736825 XBRRMKRRFATEHC-UHFFFAOYSA-N 306.148 4.843 0 40 DJAB Cc1cc(NC(=O)c2cccc(Cl)c2)c(C(C)C)cc1O 5697623 KDONDZFAJVKLKZ-UHFFFAOYSA-N 303.789 4.730 0 40 DJAB O=C1c2ccccc2N[C@@H](c2ccc3ccccc3c2)N1C1CC1 7886121 HNDRZPVQUHMGJR-HXUWFJFHSA-N 314.388 4.569 0 40 DJAB C[C@H](NC(=O)[C@H]1CCCc2ccccc21)c1ccc(Cl)cc1 12903862 GZMRKUDSKLHDHG-UGSOOPFHSA-N 313.828 4.637 0 40 DJAB Cc1ccccc1NC(=O)[C@H](C)Oc1ccc2ccccc2c1 13689022 INPAKMFOXNDNNH-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB CCCCC(=O)Nc1ccc2oc(-c3cccc(OC)c3)nc2c1 21579175 WFVGATCCNGBYJX-UHFFFAOYSA-N 324.380 4.632 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1cc2ccccc2[nH]1 32753910 HFXJOTZEVSKQAY-ZDUSSCGKSA-N 318.376 4.747 0 40 DJAB Cc1cc(C)c(CNc2cc(NC(=O)C3CC3)ccc2C)c(C)c1 64948848 AIVLQWBAANCPMN-UHFFFAOYSA-N 322.452 4.881 0 40 DJAB COc1cccc(-c2cc(Cl)nc(-c3ccc(F)cc3)n2)c1 78401208 KRGSKDRSRCZLCQ-UHFFFAOYSA-N 314.747 4.612 0 40 DJAB Cc1cc(Nc2ccccc2C(=O)O)c2ccc(C)c(C)c2n1 78401579 AURHQOOLERSBIR-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB Cc1noc(C)c1CNc1cccc(COC2CCCCC2)c1 84025265 ADPRDAHQEVBNRS-UHFFFAOYSA-N 314.429 4.753 0 40 DJAB COc1ccc(-c2nc(-c3cccc(N)c3)sc2C)c(C)c1 85397354 QXAMXQCOJFXRRX-UHFFFAOYSA-N 310.422 4.685 0 40 DJAB CC(C)c1ccc(CN[C@@H](c2ccc(F)cn2)C(C)C)cc1 95996309 BLZGGOXGDGNDGT-LJQANCHMSA-N 300.421 4.831 0 40 DJAB Cc1noc2c1[C@H](c1ccc(Cl)cc1)C1=C(O)CCCC1=N2 102718510 MRLZRFIKZNFDSW-HNNXBMFYSA-N 314.772 4.850 0 40 DJAB Cc1ccc(SCc2ccc(OCc3ccncc3)cc2)nc1 519939232 JRIRGNGLEUERHJ-UHFFFAOYSA-N 322.433 4.656 0 40 DJAB O=C(COc1ccccc1)c1ccc(C(F)(F)F)cc1Cl 575242979 PXFWAKCCAGOPMT-UHFFFAOYSA-N 314.690 4.621 0 40 DJAB Fc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1 39029 XPVACSAPTYZVCV-UHFFFAOYSA-N 309.127 4.850 0 40 DJAB Cc1ccc(/C=C/C(=O)Oc2ccc(Cl)cc2Cl)cc1 79196 GASYVNDKOIUAFG-RMKNXTFCSA-N 307.176 4.921 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1 1264602 UGNQCPBRGNARGF-UHFFFAOYSA-N 308.425 4.546 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1cnc(Cl)c2ccccc12 3041685 HUUYZWYKFGEZDU-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB COc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1 6584375 SNLVNXVWDCJPSI-UHFFFAOYSA-N 317.388 4.543 0 40 DJAB C[C@@H]1C[C@@H]1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 14377427 NVZAIOGHUWCQJM-RISCZKNCSA-N 324.405 4.683 0 40 DJAB Nc1cc(Br)ccc1Oc1cccc2ccccc12 14631041 GLUAQMUZGOVTMO-UHFFFAOYSA-N 314.182 4.977 0 40 DJAB C[C@H](NC(=S)Nc1ccccc1)c1ccc2c(c1)CCCC2 18161804 FIFXFNNQXMUTLO-AWEZNQCLSA-N 310.466 4.613 0 40 DJAB Cc1cc(F)ccc1NC(=O)N[C@H](C)c1ccccc1Cl 40103556 APTXOWLIEIDQGJ-LLVKDONJSA-N 306.768 4.670 0 40 DJAB CCC[C@H]1CCCN(C(=O)c2cc3ccccc3cc2O)CC1 69771588 ULPVEGSZPHJSSR-HNNXBMFYSA-N 311.425 4.588 0 40 DJAB COc1ccc(C)cc1NC(=S)Nc1cccc(Cl)c1F 71760630 LSCYLKMNQUSRSC-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB C[C@H](NCc1ccc(OCc2ccccn2)cc1)c1ccsc1 95420540 JHASWZPELPRGKM-HNNXBMFYSA-N 324.449 4.573 0 40 DJAB COc1ccccc1Nc1nc(-c2cc(C)oc2C)cs1 96124487 WCFXBAAXBWSWIW-UHFFFAOYSA-N 300.383 4.772 0 40 DJAB CCSc1ccccc1C(=O)N[C@H](CC)c1ccc(C)cc1 113958455 YDUBEGCDZOQNTO-QGZVFWFLSA-N 313.466 4.988 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1cccc(Cl)c1 222944368 ZNTOOYJXAGVYPI-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB CCc1cccc(CC)c1NC(=O)CCc1ccc(C)c(C)c1 224618848 CSMNGSALHVRGSY-UHFFFAOYSA-N 309.453 5.000 0 40 DJAB CC(C)C[C@H](NC(=O)CCc1ccccc1F)c1ccccc1 225527440 QXTUSLHUDFKJSC-IBGZPJMESA-N 313.416 4.662 0 40 DJAB CCc1c(C(F)(F)F)nc2ccc(C(F)(F)F)cc2c1O 685938177 LOHOOZRJTHQVOE-UHFFFAOYSA-N 309.209 4.540 0 40 DJAB Clc1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)cc1 102174 FUKXTPALYUODEX-UHFFFAOYSA-N 323.827 4.941 0 40 DJAB CC[C@@H](C)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 1599486 TZJBTJNAGGHNFK-MRXNPFEDSA-N 324.420 4.906 0 40 DJAB c1cnc2c(Oc3ncnc4c3oc3ccccc34)cccc2c1 3370153 PHDDAIDFJVHXIL-UHFFFAOYSA-N 313.316 4.717 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 3833953 XMRPGKVKISIQBV-XWOJZHJZSA-N 316.485 4.803 0 40 DJAB in-man Cc1ccc(-n2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1 3886773 WDNKWEOWOOXJIU-UHFFFAOYSA-N 323.465 4.829 0 40 DJAB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21CCO1 4037956 CROBBBBBHHXVDQ-ZUHHCLADSA-N 314.469 4.677 0 40 DJAB biogenic Cc1ccc([C@@H](OC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 4429665 UHZGETFOMOYETC-PJEZACDQSA-N 321.464 4.726 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1ccccc1C(F)(F)F 6215847 ANZFZJSZQXTKBP-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB COc1cc(/C=C/c2nc3cc(C)c(C)cc3s2)ccc1O 6528289 JIDFYXZLMXPDEN-FNORWQNLSA-N 311.406 4.798 0 40 DJAB Cc1sc2ncnc(N(C)Cc3ccc(Cl)s3)c2c1C 8120310 FWQTVKRQBFJQGF-UHFFFAOYSA-N 323.874 4.659 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H]1Cc2ccc(C)cc2S1 11326386 OMVOGPWCACVFRQ-QGZVFWFLSA-N 311.450 4.521 0 40 DJAB Cc1ccc(NC(=O)N[C@H](c2ccccc2)c2cccs2)cc1 12985402 YBLKHYGNZYLBHN-GOSISDBHSA-N 322.433 4.968 0 40 DJAB Cc1ccc(C)c(OCCCC(=O)Nc2ccc(C)c(C)c2)c1 28284367 MBQWQSCHTGNHHP-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB C[C@H]1CCCN(c2nc(NC3CCCCC3)c3ccccc3n2)C1 41152771 XNBOYQPFYTZLNE-HNNXBMFYSA-N 324.472 4.611 0 40 DJAB CCCCN(CCCC)c1cc(Br)ccc1F 95915582 GKAVAPHKDSDQPA-UHFFFAOYSA-N 302.231 4.995 0 40 DJAB Cc1noc2c1[C@H](c1cccc(Cl)c1)C1=C(O)CCCC1=N2 102718201 UVNVEPYLHLSNDG-HNNXBMFYSA-N 314.772 4.850 0 40 DJAB Fc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccccc1F)N2 409189413 KTTIBBWAEIAWMO-JEBQAFNWSA-N 301.336 4.599 0 40 DJAB c1ccc(Cn2nnc(-c3ccccc3)c2-c2ccccc2)cc1 1723343 GYMCDYPXSBBREG-UHFFFAOYSA-N 311.388 4.660 0 40 DJAB Cc1cccc(C(=O)c2ccc(CN3CCCCC3)cc2)c1C 2514510 UNWXHRFUFVLJRH-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB COc1ccc(CCC(=O)c2cccc(C(F)(F)F)c2)cc1 2516573 TZDWFEMOTLOTMU-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1C[C@@H]1c1ccccc1 2740130 DBPRVJLQLQDULD-CVEARBPZSA-N 320.417 4.552 0 40 DJAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(Cl)c23)C1 3327228 HZZGYTUOFJPWLV-SECBINFHSA-N 315.829 4.532 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)CCc1c[nH]c2ccccc12 6852252 NFRPAIULUDLFNR-UHFFFAOYSA-N 312.800 4.701 0 40 DJAB CC[C@H](C)NCc1cccc(OCc2ccc(Cl)cc2)c1 8326766 ZOWNUSIXRUPFKQ-AWEZNQCLSA-N 303.833 4.807 0 40 DJAB CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 13582315 DOZGEAQKUWPBGU-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1cccc(Cl)c1 20487998 NVDRTGRCICEBFF-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB Cc1ccnc(NC(=O)c2ccc(CSc3ccccc3)o2)c1 30557015 OTUPMDORFLIINZ-UHFFFAOYSA-N 324.405 4.528 0 40 DJAB Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1cccc(C)c1C 36620988 NLFMZDXEZGIAMD-IBGZPJMESA-N 308.425 4.981 0 40 DJAB CC(C)c1ccccc1O[C@@H](C)C(=O)NCCC1=CCCCC1 38754613 VOFUKWYATOVGSN-INIZCTEOSA-N 315.457 4.584 0 40 DJAB O[C@@H](c1cccc(Br)c1)c1cccc2ccccc12 55201606 XNAFJLYOFKQRHU-KRWDZBQOSA-N 313.194 4.684 0 40 DJAB CCCCSc1nnc(SCCOCCC(C)C)s1 58162720 UZSUKALZZDZWFD-UHFFFAOYSA-N 320.549 4.585 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2 215993045 UYGGMNNTDHZALQ-BHTHQVBYSA-N 323.889 4.516 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2ccc(F)cc2[C@@H](C)CC1(C)C 223224688 GGSNENHBSBMIQD-LRDDRELGSA-N 307.409 4.561 0 40 DJAB Cc1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1 225542734 UPFYUULIURQYOI-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB COc1cccc(-c2nc3cc(-n4cccc4)cc(C)c3o2)c1 226246886 LHZRCWKEALWAEM-UHFFFAOYSA-N 304.349 4.603 0 40 DJAB Cc1ccc2cccc(OC(=O)c3c(F)cccc3Cl)c2n1 150886 SJWWFQQEDBQRNC-UHFFFAOYSA-N 315.731 4.555 0 40 DJAB FC(F)(F)c1cccc(SCc2nnsc2Cl)c1 1391550 OFUJHSJJGXVWRT-UHFFFAOYSA-N 310.753 4.503 0 40 DJAB Cc1ccccc1C(=O)Oc1ccc(OCc2ccccc2)cc1 3090454 VAUDJIBDOMUTDP-UHFFFAOYSA-N 318.372 4.793 0 40 DJAB CC(C)(C)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1 3110938 MYOOOADDUWRYCT-UHFFFAOYSA-N 303.402 4.962 0 40 DJAB O=C(Nc1cccc2ccccc12)C12CC3CC(CC(C3)C1)C2 4278916 RJZASJFLYAWUDU-UHFFFAOYSA-N 305.421 4.995 0 40 DJAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CCC1CCCCC1 6250531 MPOJRUCQJMMJNJ-CQSZACIVSA-N 303.421 4.854 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C(C)C)cc1 8041403 XGBRXDZYNVKABK-IBGZPJMESA-N 311.425 4.915 0 40 DJAB COc1ccccc1Oc1ccc(NC(=O)CCC(C)C)cc1 12770224 IIKOTWSQRGXHEL-UHFFFAOYSA-N 313.397 4.862 0 40 DJAB CCc1ccccc1NC(=O)[C@H](C)Oc1ccc2ccccc2c1 13689043 KHVWRUWQOOQIOU-HNNXBMFYSA-N 319.404 4.808 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](CC)Oc1cccc(C)c1 14022844 OKTOWEXPHIWSSG-SFHVURJKSA-N 311.425 4.662 0 40 DJAB Cc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2o1 14226429 UZCGOARCTOUVCZ-UHFFFAOYSA-N 308.381 4.686 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)CCCC2 17339768 DSXMSLGRMRSTGQ-UHFFFAOYSA-N 307.437 4.943 0 40 DJAB c1ccc(N2C[C@@H]3CSc4c(ccc5ccccc45)C3=N2)cc1 17429047 QQGPRYDSMRVIPW-OAHLLOKOSA-N 316.429 4.786 0 40 DJAB CC(C)Oc1cccc(NC(=O)[C@@H](C)Sc2ccccc2)c1 20241931 CXQLUBWBHRRWQL-CQSZACIVSA-N 315.438 4.593 0 40 DJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(F)c1 30848943 ILYVTOOSXFSRBK-IBGZPJMESA-N 323.367 4.775 0 40 DJAB C[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)c1cccc(F)c1 32983557 KHPPQVAXRCUETF-CQSZACIVSA-N 324.399 4.507 0 40 DJAB Cc1cc(Cl)ccc1C(=O)c1cccc(Br)c1 95916477 ZZXLPXKYNKBEDR-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1nc(-c2ccccc2)cs1 102855233 WYKZNYYIJWAXLB-YUELXQCFSA-N 312.438 4.575 0 40 DJAB CNc1cc(C)c2oc(-c3ccc(Br)cc3)nc2c1 226270512 UEHUDAGGVKPLAB-UHFFFAOYSA-N 317.186 4.607 0 40 DJAB C[C@@]12CC[C@@H]3[C@H](CC[C@]4(C)CC(=O)CC[C@]34C)[C@H]1CCC2=O 253590038 BOLVXTPWFMQDIH-DHLLDYARSA-N 302.458 4.557 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 91551 DGFHQFZPMKCRIS-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB CC(=O)N1c2ccc(C)cc2[C@H](Nc2ccc(C)cc2)C[C@H]1C 315043 RBNWAJIGDRDIOI-DNVCBOLYSA-N 308.425 4.602 0 40 DJAB Cc1ccccc1N1C(=O)c2cccc3c(Cl)ccc(c23)C1=O 341533 IPUYAGPLHQJHNY-UHFFFAOYSA-N 321.763 4.602 0 40 DJAB Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1 510387 RHVQZARBINVYHM-UHFFFAOYSA-N 312.376 4.744 0 40 DJAB CC(C)c1ccccc1NC(=O)CSc1ccc(F)cc1 3492394 BVQJCWZDZIVJRB-UHFFFAOYSA-N 303.402 4.680 0 40 DJAB Cc1cc(C)c2sc(NC(=O)c3ccccc3Cl)nc2c1 4330795 FLDPLZGHBJSAPH-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB COc1cc2nc(Nc3cccc(Cl)c3)sc2cc1OC 5122857 JFZJQKPYSSIFOG-UHFFFAOYSA-N 320.801 4.711 0 40 DJAB Clc1ccc2c(Oc3ccc(-c4nnco4)cc3)ccnc2c1 7984078 QZPZMFMSQXFNJU-UHFFFAOYSA-N 323.739 4.731 0 40 DJAB Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc2ccccc2c1 13689020 INPAKMFOXNDNNH-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB C[C@@H](NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1 13791856 YWQXKPBBVCDTFF-LLVKDONJSA-N 324.371 4.753 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)c(F)c1 16181643 NFNGATXLXTVQHD-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB O=C(Nc1cccc(Cl)c1)N[C@H]1CCCc2ccccc21 16524724 VCQDSUNFIXCHBD-INIZCTEOSA-N 300.789 4.539 0 40 DJAB CC(C)(C)/C=C\N1N=NC(c2ccccc2)(c2ccccc2)C1=O 17141736 MPWTULWJHZTOMA-PFONDFGASA-N 319.408 4.699 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1F 18177793 CKVYWVXZYXJKTK-UHFFFAOYSA-N 316.229 4.628 0 40 DJAB CCN(CC)c1ccc(NCCOc2cc(C)cc(C)c2)cc1 19738525 UUNLALZWWDZFFI-UHFFFAOYSA-N 312.457 4.641 0 40 DJAB Cc1cc(C)cc(OCC(=O)Nc2ccc(C(C)(C)C)cc2)c1 28284458 RDWBPKDIMZVXME-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB CC(C)c1ccc2oc(Nc3nc4ccc(N)cc4s3)nc2c1 57352651 KTQGOZYDPRJBQO-UHFFFAOYSA-N 324.409 4.887 0 40 DJAB O=C(Nc1c(F)cc(F)cc1-c1ccccc1)[C@H]1C[C@H]1C1CC1 95409141 ZFDZWJROTMLNSJ-HOCLYGCPSA-N 313.347 4.616 0 40 DJAB Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=O)[C@H]2C)cc1 95481293 ORKDRKWSOGIHNW-NFQUHZNNSA-N 307.437 4.530 0 40 DJAB C/C=C(\CC[C@H]1NCCc2c1[nH]c1ccccc21)[Si](C)(C)C 195498433 MWWNDHSQBOESHH-YQZWLSSOSA-N 312.533 4.959 0 40 DJAB CC(=O)c1cccc(NC(=O)CCc2cccc3ccccc23)c1 222667219 CPYNAMOWGCAYPD-UHFFFAOYSA-N 317.388 4.614 0 40 DJAB CC[C@@H](NC(=O)c1cc(C)ccc1C)c1ccc(OC)c(C)c1 222837473 WKIYNYVJRBNAFZ-GOSISDBHSA-N 311.425 4.502 0 40 DJAB Cc1ccc(C[C@H](Oc2cccc3ccccc23)C(=O)O)cc1C 225034755 KXXMBOFTCRJTOG-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB Nc1cc(-c2ncc(-c3ccc(Cl)cc3)o2)ccc1Cl 226103017 MJEYQAQMJCPUQH-UHFFFAOYSA-N 305.164 4.898 0 40 DJAB CN1Cc2cc(Cl)ccc2N(C)Cc2cc(Cl)ccc21 1589262 XSTXXDLHNWWMHK-UHFFFAOYSA-N 307.224 4.580 0 40 DJAB Clc1ccc(CN2COc3c(ccc4ccccc34)C2)cc1 2041658 LUNVWAGXZHPIJI-UHFFFAOYSA-N 309.796 4.845 0 40 DJAB CC[C@@H]1CCCCN1C(=O)CCCOc1ccc(Cl)cc1C 2736864 CTJBGEDEYCVKJZ-MRXNPFEDSA-N 323.864 4.599 0 40 DJAB O=C(Nc1cccc2c1CCCC2)c1cccc2ccccc12 3058110 HURKJOHSANMKJP-UHFFFAOYSA-N 301.389 4.971 0 40 DJAB CC(C)c1ccccc1NC(=O)c1ccc(OC(F)F)cc1 3561161 XHCIRZRPESOBEI-UHFFFAOYSA-N 305.324 4.664 0 40 DJAB C[C@@H]1C/C(=C\c2ccco2)c2nc3ccccc3c(C(=O)O)c2C1 3886076 WDNKRKFOOOXQKH-RVROTUBLSA-N 319.360 4.649 0 40 DJAB C/C(=C/CO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 4023265 LEOHDQKUMQKLMP-GNHYZLFISA-N 308.506 4.699 0 40 DJAB biogenic Cc1cc(C)c2sc(NC(=O)c3ccc(Cl)cc3)nc2c1 4330786 WJPMUOMFQYRNAY-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB O=C(NC1c2ccccc2Oc2ccccc21)OC1CCCCC1 4769109 GJQXCLBZIGAGCF-UHFFFAOYSA-N 323.392 4.941 0 40 DJAB Cc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1 5934935 LUYTZNCBPXVSHS-UHFFFAOYSA-N 324.405 4.633 0 40 DJAB aggregator Cc1cc2ccccc2n1CC(=O)Nc1ccc2ccccc2c1 6613302 RMCSMHORDNHMCY-UHFFFAOYSA-N 314.388 4.742 0 40 DJAB CCCCN(C(=S)Nc1ccccc1F)c1ccccc1 16638789 CWBAZLQLQGRTON-UHFFFAOYSA-N 302.418 4.829 0 40 DJAB COc1ccc(CN[C@H](C)c2cccc3ccccc23)cc1OC 22787599 MMWSATIVNJFMNB-OAHLLOKOSA-N 321.420 4.708 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2Cl)c(C)c1 28221255 YOXJFVVVTWIISR-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB Cc1nc2ccccc2nc1Oc1cccc(C(F)(F)F)c1 29401323 SBNMGIPSYUNUQB-UHFFFAOYSA-N 304.271 4.749 0 40 DJAB Cc1ccc(NC(=O)Nc2cccc(Br)c2)cc1F 51354363 HFCIUXCEKBWPNR-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB CCN(CC)c1ncccc1[C@@H]1CCCCN1Cc1ccccc1 72212922 CFJDNAUPRDGPAK-FQEVSTJZSA-N 323.484 4.655 0 40 DJAB CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 75402877 MKQCBUVVKNBOBZ-UHFFFAOYSA-N 315.416 4.949 0 40 DJAB Oc1nc(/C(Cl)=C\c2ccc(Cl)cc2)nc2ccccc12 96767668 FGOCQINSIIBYCL-UKTHLTGXSA-N 317.175 4.726 0 40 DJAB CCOC(=O)c1[nH]c(-c2ccccc2)c(-c2ccccc2)c1C 1708749 VHHXYQGLIZFRMV-UHFFFAOYSA-N 305.377 4.834 0 40 DJAB CC1=C(C(=O)O)[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O1 3058480 FURAOIUBEMAMNE-IRXDYDNUSA-N 314.768 4.554 0 40 DJAB Cc1ccc2c(c1)cc(C(=O)Nc1ccc(C(C)C)cc1)n2C 4711990 PNQQMWJXLXUOKO-UHFFFAOYSA-N 306.409 4.862 0 40 DJAB CC1=CC(C)(C)NC(=S)N1c1ccc(-c2ccccc2)cc1 5791636 ICZGFPLWAADIOF-UHFFFAOYSA-N 308.450 4.731 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1 5864869 JOPVXFLAZZXDON-NSHDSACASA-N 324.207 4.708 0 40 DJAB Cc1cccc(C)c1NC(=O)CSCc1cccc(Cl)c1 7094191 RCXIQJQIRCPUHG-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB CC(=O)Nc1ccc(/C=C/c2ccc3cc(C)ccc3n2)cc1 7586272 NBFRAPNOEOTYJZ-UXBLZVDNSA-N 302.377 4.672 0 40 DJAB C[C@@H](CC(=O)OCc1ncc(-c2ccccc2)o1)c1ccccc1 7989883 UHYDDHXHHYPOSY-HNNXBMFYSA-N 321.376 4.579 0 40 DJAB C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 12655754 LPIHDSBQLYQECR-YRYYUTHUSA-N 316.485 4.938 0 40 DJAB biogenic Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1 13689026 OQZOIHJNLDZZDJ-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB O=C(O)c1ccc(N(Cc2ccccc2)c2ccccc2)s1 16479682 CFJWVGIKOVDBKV-UHFFFAOYSA-N 309.390 4.785 0 40 DJAB CC[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc(OC)cc1 18173825 SLXAWAJADJPBQM-INIZCTEOSA-N 318.804 4.621 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1 20112173 VLRMYMOKTGMSCZ-OAHLLOKOSA-N 323.820 4.989 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(Cl)cc1 20450208 ZLXDBHDDSLQALC-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB Fc1ccc(COc2cccc(Br)c2)c(Cl)c1 21047870 ACGHHTWTKHMLIE-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(C)c(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)c1 21787803 NMEFSIRWCDJONW-UHFFFAOYSA-N 324.355 4.658 0 40 DJAB COc1ccc(Cl)cc1NCc1ncc(-c2cccs2)o1 72910863 XGSRGAGKXFVYPR-UHFFFAOYSA-N 320.801 4.677 0 40 DJAB Cc1cc(CN[C@@H](C)c2sc(C(C)(C)C)nc2C)c(C)o1 89725743 WTFFWUXHAKMVFW-NSHDSACASA-N 306.475 4.810 0 40 DJAB O=C(Nc1ccsc1)c1cccnc1Sc1ccccc1 89847863 AVIVBLMFBZYENQ-UHFFFAOYSA-N 312.419 4.547 0 40 DJAB CC(C)(C)c1ccc([C@@H](O)c2cccc(Br)c2)cc1 95730174 LOCSSZDRQQPDIQ-MRXNPFEDSA-N 319.242 4.828 0 40 DJAB CCn1c([C@H](C)NCc2ccc(C)c(C)c2)nc2ccccc21 96999665 IVVXBPUFRCZIRP-INIZCTEOSA-N 307.441 4.524 0 40 DJAB CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@](C)(O)C[C@@]4(C)CC[C@@H]32)C1 118934723 ATOJYLFXZWAWCW-LGCDCWIJSA-N 318.501 4.715 0 40 DJAB Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c(Cl)c1 216917402 WRIPVDKNZVFBMM-UHFFFAOYSA-N 312.587 4.772 0 40 DJAB CCC1(NC(=S)Nc2cccc(C(F)(F)F)c2)CCCC1 225849555 MHFUVOYBTXWBDD-UHFFFAOYSA-N 316.392 4.715 0 40 DJAB CC(C)(C)N=c1scc(-c2ccccc2)n1Cc1ccccc1 254489530 XWSYFZNYGKYISB-UHFFFAOYSA-N 322.477 4.964 0 40 DJAB O=C1CS[C@@H](c2ccc(Cl)cc2Cl)N1c1ccccc1 179922 SAKLKDHGQMHMMW-HNNXBMFYSA-N 324.232 4.772 0 40 DJAB c1ccc(CNCC[C@@H](Cc2ccccc2)c2ccco2)cc1 1812312 IZFAYTPVDGJXAT-FQEVSTJZSA-N 305.421 4.786 0 40 DJAB CCc1cccc(NC(=O)COc2ccc(Cl)c(Cl)c2)c1 2762786 KNOCDRZDCKCTMU-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB C[C@H](O)c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 4666547 NJRMKDPZKRSLCM-HNNXBMFYSA-N 317.388 4.659 0 40 DJAB CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2 4806206 ZSMYLYMVTJVQIR-SLFFLAALSA-N 302.458 4.518 0 40 DJAB in-vitro CCCCc1ccc(N2C(=O)CS[C@H]2c2ccccc2)cc1 5186939 RYUBVQJGUCAXGX-IBGZPJMESA-N 311.450 4.808 0 40 DJAB CCC(CC)c1nnc(NC(=O)Nc2cccc(Cl)c2)s1 5483008 VKDYHHWDUAFJCM-UHFFFAOYSA-N 324.837 4.739 0 40 DJAB Cc1cc2ccccc2n1CC(=O)Nc1ccccc1C(C)C 6714687 KPYUJCFECYIGEK-UHFFFAOYSA-N 306.409 4.712 0 40 DJAB CC(=O)c1cccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)c1 8076717 KVGKDXTTZWBASL-UHFFFAOYSA-N 323.436 4.758 0 40 DJAB C[C@]1(C(=O)Nc2cccc(Cl)c2Cl)CC1(Cl)Cl 22189763 TWTYJNGSMSFUSZ-SNVBAGLBSA-N 313.011 4.516 0 40 DJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)N(C)c1ccccc1 30754854 LNNPQXISUITXIJ-FQEVSTJZSA-N 319.404 4.660 0 40 DJAB CCCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1 59351102 ZPPGYQJYRKMJHA-INIZCTEOSA-N 311.425 4.583 0 40 DJAB CCCC(=O)Nc1oc2c(C)cccc2c(=O)c1-c1ccccc1 101192207 ZNLGWTUHGMDOSU-UHFFFAOYSA-N 321.376 4.507 0 40 DJAB CCc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 226317272 WIEJYXYBQVZXOM-UHFFFAOYSA-N 316.404 4.751 0 40 DJAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1cccc(Cl)c1 45270 RHDNKNVNMHTZRE-ZYHUDNBSSA-N 318.631 4.870 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 93928 IBMFPFHYTDHXBV-UHFFFAOYSA-N 310.344 4.823 0 40 DJAB Fc1ccc2nncc(SCc3ccc(Cl)cc3)c2c1 1693157 RBSLPUCWGAMXDY-UHFFFAOYSA-N 304.777 4.715 0 40 DJAB COc1ccccc1NC(=O)N(Cc1ccccc1)C(C)(C)C 1739130 YZTYUIPNMLEVRX-UHFFFAOYSA-N 312.413 4.528 0 40 DJAB CCC(CC)CC1(C(=O)OCCN(CC)CC)CCCCC1 4896169 VDBXOGGKDXWKAX-UHFFFAOYSA-N 311.510 4.648 0 40 DJAB Cc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c(Cl)c1 5637084 OHVVUOCZLJFVTH-UHFFFAOYSA-N 320.219 4.972 0 40 DJAB O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)CC1 6864095 VFJBHNJZIIJVIQ-UHFFFAOYSA-N 314.816 4.752 0 40 DJAB CC[C@@H]1[C@@H](C)[C@@H](Nc2ccccc2)c2ccccc2N1C(C)=O 9554138 OKVUYXINBKFLCD-LXGCGDOSSA-N 308.425 4.621 0 40 DJAB Cc1cc(C)c(NC(=O)CCc2ccc(Cl)cc2)c(C)c1 10404615 SRJBHDUMGQJVIJ-UHFFFAOYSA-N 301.817 4.837 0 40 DJAB CC(C)Oc1ccc(NC(=O)CCc2ccccc2Cl)cc1 10458151 RKDJWWGKSUBOAK-UHFFFAOYSA-N 317.816 4.699 0 40 DJAB CC(C)(C)CC(=O)Nc1cccc(OCCc2ccccc2)c1 12137882 VBFKGWPQRJFHFB-UHFFFAOYSA-N 311.425 4.683 0 40 DJAB Cc1ccc(-c2cc(Nc3cc(C)ccc3O)nc(C)n2)cc1 15859119 YJOZMHRWABWAHX-UHFFFAOYSA-N 305.381 4.518 0 40 DJAB CCc1cc2c(Oc3ccc(F)cc3Cl)ncnc2s1 24057180 PXLPXDUDBYDTLC-UHFFFAOYSA-N 308.765 4.839 0 40 DJAB CC[C@@H]1CCc2sc(-c3nnc(-c4ccco4)o3)cc2C1 24773516 ARWDIFARDPNMEY-SNVBAGLBSA-N 300.383 4.573 0 40 DJAB CC(C)c1noc([C@H](C)N[C@@H](c2ccc(F)cc2)C2CCC2)n1 69777946 PJHYLFLDDYVHLN-BLLLJJGKSA-N 317.408 4.524 0 40 DJAB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)c(C)c1 71977958 MYWFWXAUHGHJFC-UHFFFAOYSA-N 309.800 4.663 0 40 DJAB Cc1nc(N2CCc3ccccc3C2)ccc1SC(C)(C)C 72224945 OCKGAPNEYCSRIA-UHFFFAOYSA-N 312.482 4.843 0 40 DJAB CCCC(=O)Nc1cc(Cl)ccc1NCc1ccccc1 79096634 IQVOTYGPQLLNON-UHFFFAOYSA-N 302.805 4.691 0 40 DJAB Fc1cccc(CN(Cc2ccccc2)Cc2ccco2)c1F 84535706 SPPAGKSRFFXSRE-UHFFFAOYSA-N 313.347 4.760 0 40 DJAB Cc1ccc(N/C=C2/Sc3cc(Cl)ccc3NC2=O)cc1 100142776 LDEFAVDNGBVCDV-OQLLNIDSSA-N 316.813 4.646 0 40 DJAB O[C@@H](CN1C=CCc2ccccc21)c1ccc(Cl)cc1Cl 103060507 SURZAHRCOBVXOC-KRWDZBQOSA-N 320.219 4.603 0 40 DJAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1nc(-c2ccccc2)cs1 107133642 WYKZNYYIJWAXLB-AEGPPILISA-N 312.438 4.575 0 40 DJAB CSc1ccccc1NCc1ncc(-c2cccc(F)c2)o1 177183032 ZUZSJDDIJIBMLJ-UHFFFAOYSA-N 314.385 4.815 0 40 DJAB Cc1ccc(C[C@H](Oc2ccc3ccccc3c2)C(=O)O)cc1C 225034844 NYTQMKWRTYKOSU-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB CCC[C@@H](C(=O)OC)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260616168 GFOMOMHXHVTHTQ-WBMJQRKESA-N 323.864 4.774 0 40 DJAB O=C(c1cc(Br)cs1)[C@@H](Cl)c1ccccc1 382733899 VXQWUSFLVQZWLH-NSHDSACASA-N 315.619 4.673 0 40 DJAB CC[C@@H](C)n1c(-c2ccccc2F)nc2nc3ccccc3nc21 539328 CKMSUKPGHHNIKV-GFCCVEGCSA-N 320.371 4.757 0 40 DJAB O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCCC1 800873 PSYDXQSIRNUEFH-UHFFFAOYSA-N 324.207 4.880 0 40 DJAB Cc1cc(Cl)cc2sc(NC(=O)c3ccc(F)cc3)nc12 4330839 CEVXNQMVQUDETR-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB O=C(c1ccccc1)[C@@H]1CN(C2CCCCC2)[C@@H]1c1ccccc1 5045921 ITKHXTZLDBGPSP-NHCUHLMSSA-N 319.448 4.875 0 40 DJAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccsc1)CCC2 6086698 OEEPQWNYXZIRFF-RAXLEYEMSA-N 321.401 4.871 0 40 DJAB Cc1cccc(Cn2ccc3cc(Br)ccc32)c1 6967325 VGWRVAFBYGZMMU-UHFFFAOYSA-N 300.199 4.761 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)COc1cccc(C)c1C 7349865 VUYANVLAXFDUTI-AWEZNQCLSA-N 311.425 4.834 0 40 DJAB CCOc1ccc2ccccc2c1CNCc1ccc(OC)cc1 7538554 QHXIWSURAKWJHG-UHFFFAOYSA-N 321.420 4.537 0 40 DJAB Cc1ccccc1NC(=O)Cc1nc(C)c(-c2ccccc2)s1 7844779 YRTQCPZTZJISJA-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB O=C(NCc1ccccc1Cl)c1cc(Cl)sc1Cl 8924099 AJUIFFGDPPLYKZ-UHFFFAOYSA-N 320.628 4.638 0 40 DJAB CCc1ccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)cc1 13930842 IVAXFABXKSKZSJ-HNNXBMFYSA-N 312.482 4.913 0 40 DJAB O=C(Cc1ccccc1Cl)Nc1cccc(Cl)c1Cl 15010820 JSECESMBDTWNAJ-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB COc1ccc(S[C@H](C)C(=O)c2c[nH]c3ccccc23)cc1 15519748 MJYKBNYKWSTRHK-GFCCVEGCSA-N 311.406 4.540 0 40 DJAB COc1ccc(CSc2nc(C)cc(-c3ccccc3)n2)cc1 16283947 NYFNRWYBTHZGSY-UHFFFAOYSA-N 322.433 4.753 0 40 DJAB c1ccc(/N=c2\sc3c(n2-c2ccccc2)CCCC3)cc1 16451141 LQDXAYSBJILENR-VXPUYCOJSA-N 306.434 4.650 0 40 DJAB CC[C@H](CNc1ccc(OC)c(Cl)c1)Oc1ccccc1C 19738097 WIHOPVMYHSBYEM-OAHLLOKOSA-N 319.832 4.927 0 40 DJAB C[C@H](NCc1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccccc1 19872172 NATUZEAPAOKDTI-HTAPYJJXSA-N 317.432 4.565 0 40 DJAB CC(C)CCC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 21841215 BXKAMZQWIHHHFA-LJQANCHMSA-N 315.844 4.982 0 40 DJAB COc1ccc(-c2cccc(C(=O)Nc3cccc(C)c3)c2)cc1 32592997 PMQNSKIRNLQHKG-UHFFFAOYSA-N 317.388 4.923 0 40 DJAB CC(C)CN1c2ccccc2-c2ccccc2[C@@H]1C(C)(C)CO 38337859 WBHVAVRKSGQKFT-HXUWFJFHSA-N 309.453 4.889 0 40 DJAB CC(C)(C)[C@@H](NC(=O)CCc1cccs1)c1ccccc1 40088007 GWARMQCUTNKSKD-KRWDZBQOSA-N 301.455 4.584 0 40 DJAB C[C@@H](Sc1nnc(-c2ccccc2Cl)o1)c1cccnc1 69587901 PBNLBWDOXAMUHF-SNVBAGLBSA-N 317.801 4.638 0 40 DJAB COc1ccccc1-c1cc2nc(Cl)nc(Cl)c2s1 95630774 YAZKCVVDTMYHPP-UHFFFAOYSA-N 311.193 4.674 0 40 DJAB CCCC[C@@H](CC)CNC(=O)CSCc1cc(C)cc(C)c1 223400796 KDEUNRHSUFZBTE-QGZVFWFLSA-N 321.530 4.869 0 40 DJAB CCC1(NC(=S)Nc2ccc(C(F)(F)F)cc2)CCCC1 225859455 SSPQEOYRDIBGMC-UHFFFAOYSA-N 316.392 4.715 0 40 DJAB COc1cc(C)c(/C=C2/C(=O)N(C)c3ccccc32)cc1C(C)C 409206410 JHDLFQJAWCLGNS-LDADJPATSA-N 321.420 4.644 0 40 DJAB c1cncc([C@H]2CCC[C@@H](Nc3cccc4ncccc34)C2)c1 502464452 SAIFODOXEFCUFM-DOTOQJQBSA-N 303.409 4.768 0 40 DJAB Cc1ccccc1-c1nc(-c2ccccc2OC(F)(F)F)no1 546323274 GEFCZXBGORJEIH-UHFFFAOYSA-N 320.270 4.611 0 40 DJAB COc1ccc([C@@H](c2c(C)[nH]c3ccccc23)N2CCCC2)cc1 72149 RFIZQHLXAMDZNS-NRFANRHFSA-N 320.436 4.670 0 40 DJAB CC(C)(C)C1=C[C@H](c2ccccc2)[C@H]2CCCC[C@]23OCCN13 4769677 PKMKJGOXZVPWQD-OPYAIIAOSA-N 311.469 4.933 0 40 DJAB CSCc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 6653932 HFNUIFKYTJLRPY-UHFFFAOYSA-N 305.830 4.764 0 40 DJAB CCOC(=O)c1sc(Nc2cccc3ccccc23)nc1C 6844177 UPVPQOCCMLZRMS-UHFFFAOYSA-N 312.394 4.525 0 40 DJAB CCc1cccc(NC(=S)Nc2cccc(SC)c2)c1 7350808 DIBWGOJFLYYFCN-UHFFFAOYSA-N 302.468 4.780 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)N[C@@H]1CCCC[C@H]1C 8382831 LXEFCOKLBWEYPD-RHSMWYFYSA-N 311.425 4.547 0 40 DJAB COc1ccccc1CC(=O)Nc1ccccc1-c1cccs1 14016712 MIPWUVFITAYMAL-UHFFFAOYSA-N 323.417 4.605 0 40 DJAB O=C(c1cc(Cl)ccc1F)N1CCC[C@H]1c1cccs1 22131869 QMWITYUCLIKUAN-ZDUSSCGKSA-N 309.793 4.518 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(C)c(C)c1 30754380 KHTAVVLWLOOGHC-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Fc1cc(F)cc(NC(=S)Nc2cccc(Cl)c2F)c1 71760637 YHTVEOZVNGDLFZ-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB Cc1ccc(F)c(C(=O)NC(C)(C)Cc2ccccc2Cl)c1 78483543 JJYQLPUUBAEHSV-UHFFFAOYSA-N 319.807 4.539 0 40 DJAB c1cnc2ccc(OCc3csc(C4CCCC4)n3)cc2c1 84493672 KMGBHPYQPZNPGI-UHFFFAOYSA-N 310.422 4.928 0 40 DJAB CCc1nnc(CS[C@H](c2ccccc2)c2ccccc2C)o1 95965631 SMVLWPKBNOQXMM-LJQANCHMSA-N 324.449 4.963 0 40 DJAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Oc1ccc3ccccc3c1)CC2=O 100892243 LIIYHYUPJKMBNR-NHCUHLMSSA-N 322.404 4.531 0 40 DJAB Cc1ccc(CCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1C 225878248 QQWACYJYHFVRQS-SFHVURJKSA-N 309.453 4.730 0 40 DJAB Cc1c(N)cccc1[C@H](O)c1ccc2c(c1)oc1ccccc12 226297225 QPANCTWWEDIHMD-HXUWFJFHSA-N 303.361 4.558 0 40 DJAB CCC(CC)CN1CC[C@@H](OCC2CC2)[C@@H]1Cc1ccccc1 2055771675 QLMUGWNFNPFXMH-LEWJYISDSA-N 315.501 4.535 0 40 DJAB CCC[C@H](Nc1ccc(F)c(Cl)c1)n1nnc2ccccc21 49059 MDWZQIXPSWPPTR-MRXNPFEDSA-N 318.783 4.635 0 40 DJAB O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1 363182 IHXUHAZNLSNSEL-UHFFFAOYSA-N 308.834 4.859 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cc2ccccc2o1 3566696 CCPGZJNEQXUDIF-UHFFFAOYSA-N 305.255 4.704 0 40 DJAB C[C@H]1C/C(=C\c2ccco2)c2nc3ccccc3c(C(=O)O)c2C1 3886075 WDNKRKFOOOXQKH-OWRWYXLESA-N 319.360 4.649 0 40 DJAB CC(C)(C)C1=C[C@@H](c2ccccc2)[C@H]2CCCC[C@]23OCCN13 4769678 PKMKJGOXZVPWQD-UEXGIBASSA-N 311.469 4.933 0 40 DJAB O=C(NCc1cccc(Cl)c1)c1cc(Cl)sc1Cl 8750235 UFYLFUOUMXJIQN-UHFFFAOYSA-N 320.628 4.638 0 40 DJAB CC[C@@H](C(=O)Nc1ccc(-c2nccs2)cc1)c1ccccc1 9050767 UXRHPZZTKDUHHA-QGZVFWFLSA-N 322.433 4.942 0 40 DJAB CC[C@@H](C)[C@@H](C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1 12820932 QAFHJDDQIBEPEL-IAQYHMDHSA-N 321.342 4.872 0 40 DJAB Cc1cccc(NC(=O)c2ccccc2OCc2ccccc2)c1 14035468 ZDHFJIABZWLXIB-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB CCCCN1CCC[C@@H]1c1ccc(N(C(C)C)C(C)C)nc1 72212961 TZNLNBFQQGEYML-GOSISDBHSA-N 303.494 4.642 0 40 DJAB CCCCn1c2ccc([C@@H](C)O)cc2c2cc([C@@H](C)O)ccc21 73634173 MEOKVDSCJKMXES-ZIAGYGMSSA-N 311.425 4.701 0 40 DJAB COC1=CCC2=C(C1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 77302230 IPJVMXOAIRAKHC-MPSBBLFHSA-N 300.442 4.659 0 40 DJAB in-vitro Cc1nnc(CS[C@H](c2ccccc2)c2ccc(F)cc2)o1 95965656 AWUFDOGFWALVBT-QGZVFWFLSA-N 314.385 4.540 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)C1[C@H]2CC/C=C/CC[C@@H]12 101839073 HBJYPLARGWZWHA-FEDHDSKHSA-N 309.331 4.636 0 40 DJAB CC[C@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(OC)c(C)c1 223276999 XZEBLJNPAZLQLM-SFHVURJKSA-N 311.425 4.502 0 40 DJAB CC[C@H](NC(=O)Cc1ccc(C)cc1C)c1ccc(C)c(C)c1 223905145 JMDWUFIPXVPTGZ-FQEVSTJZSA-N 309.453 4.730 0 40 DJAB COc1cc(C)c(C(=O)N[C@@H](C)c2ccccc2)cc1C(C)C 225654470 RMXZGLFWRBRYHH-HNNXBMFYSA-N 311.425 4.618 0 40 DJAB CC[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc(OC)c(C)c1 225813424 AYMSSBLBXXSUMC-MRXNPFEDSA-N 317.816 4.538 0 40 DJAB CC1CCN(C(=S)Oc2ccc(-c3ccccc3)cc2)CC1 408720915 BBJBWTPDULCHDC-UHFFFAOYSA-N 311.450 4.749 0 40 DJAB CC(C)OC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1682768 WFLXBBIQCLQLNL-UHFFFAOYSA-N 315.213 4.681 0 40 DJAB Cc1ccccc1COc1ncnc2sc3c(c12)CC[C@@H](C)C3 3442555 JIJSVKXHVZKPJL-GFCCVEGCSA-N 324.449 4.704 0 40 DJAB CC(C)CCSc1nc(N)c2c3c(sc2n1)CC[C@H](C)C3 4550114 FALUUBMIPDQABO-JTQLQIEISA-N 321.515 4.537 0 40 DJAB C[C@@H](O)C1=CC(c2ccccc2)(c2ccccc2)c2ccccc21 6442835 JKBLJRDNTPUPTB-QGZVFWFLSA-N 312.412 4.799 0 40 DJAB O=C(OCc1cccc2ccccc12)c1cc2ccccc2[nH]1 6881895 MIAMHNWQDXDSCN-UHFFFAOYSA-N 301.345 4.678 0 40 DJAB C[C@@H](NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1 13791944 CUZCIZVCGYFQOI-LLVKDONJSA-N 324.371 4.753 0 40 DJAB Nc1ccc(Oc2ccc(F)c(Cl)c2)cc1C(F)(F)F 14630370 USLXNOXCSVFBLZ-UHFFFAOYSA-N 305.658 4.872 0 40 DJAB Cc1ccn2cc(CNc3ccc(Cl)c(Cl)c3)nc2c1 15106026 CRISBAYDJOLQQS-UHFFFAOYSA-N 306.196 4.562 0 40 DJAB COc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1F 18116679 RHYKNCLIHSGRRM-UHFFFAOYSA-N 321.351 4.754 0 40 DJAB Cc1ccc(C)c(-c2cc(C(=O)N(C)C)c3cc(C)ccc3n2)c1 27977108 PXBLWIQLUMLTEC-UHFFFAOYSA-N 318.420 4.529 0 40 DJAB Cc1ccc(C(=O)N(C)[C@@H](C)c2ccc(Cl)cc2Cl)cn1 31337093 ZKTBVOYQLGJNSM-NSHDSACASA-N 323.223 4.530 0 40 DJAB CC[C@@H](C)Oc1ccc(Br)c(O[C@H](C)CC)c1 95915464 XAZPDXPFVARZQE-GHMZBOCLSA-N 301.224 4.804 0 40 DJAB Cc1ccc(CCC(=O)NCc2ccc3ccccc3c2)cc1C 222818394 RDRXDOYVVYQBLZ-UHFFFAOYSA-N 317.432 4.706 0 40 DJAB Cc1ccc(S[C@H](Cc2cc(Cl)ccc2C)C(=O)O)cc1 225078283 YGNOALNEMVZZGL-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB CC(C)Cc1ccc([C@H](C)C(=O)NCC2CCCCC2)cc1 1522735290 UDCFXVULKMHHJB-INIZCTEOSA-N 301.474 4.685 0 40 DJAB CN(C)Cc1ccccc1Sc1ccc(Br)cc1 346499 WFNHVKLFNZTOQI-UHFFFAOYSA-N 322.271 4.662 0 40 DJAB Cc1ccc(C)c(NCn2nc(-c3ccccc3)oc2=S)c1 389417 RUQOJWLMHGVCNH-UHFFFAOYSA-N 311.410 4.559 0 40 DJAB CCOC(=O)[C@H](CC)Sc1nc2c(C)c(C)ccc2cc1C 420924 KALLOMXFXOECGZ-HNNXBMFYSA-N 317.454 4.594 0 40 DJAB Cc1ccc(C)c(C(=O)c2cccc(CN3CCCCC3)c2)c1 2515013 SNTYPZYFLZVZPH-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB COc1ccccc1CCC(=O)c1cc(Cl)ccc1Cl 2516481 GVVXGGOVMSJMHU-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1ccccc1C(F)(F)F 6215293 IHEBTKFHGOGWIW-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB Cc1ccc(N(CC(=O)c2ccccc2)C2=NCCCCC2)cc1 8411762 JUPBNVZSNFQKIG-UHFFFAOYSA-N 320.436 4.657 0 40 DJAB O=C(c1cccc(Cl)c1)N(Cc1ccco1)c1ccccc1 9389787 JXWTUWJOIWSRBM-UHFFFAOYSA-N 311.768 4.780 0 40 DJAB COc1ccc2oc(C)c(C(=O)Nc3c(C)cccc3C)c2c1 11866472 OOFMMPLTJUNLEF-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB biogenic c1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1 16479357 WMFDQTBZMDBZMV-UHFFFAOYSA-N 317.432 4.598 0 40 DJAB CSc1cccc(NC(=O)[C@H](C)SCc2ccccc2)c1 22904335 PMZZUQWKQVFTGK-ZDUSSCGKSA-N 317.479 4.669 0 40 DJAB O=C(O)C1=C(c2ccccc2)C1(c1ccccc1)c1ccccc1 33499819 ZQXIUHBLTWLRON-UHFFFAOYSA-N 312.368 4.525 0 40 DJAB COC(=O)c1cc(Nc2ccc(C)c(C)c2)c2cccc(F)c2n1 38486818 IOJAMFGRCIXJQE-UHFFFAOYSA-N 324.355 4.521 0 40 DJAB c1ccc(CCCN2CC[C@H](c3nc4ccccc4s3)C2)cc1 49168935 XGSGLBPMRJQEEF-KRWDZBQOSA-N 322.477 4.718 0 40 DJAB biogenic,in-vitro c1ccc(CN2CCCC[C@H]2c2ccc3ncccc3c2)cc1 72221814 HZRPFEXDVGSBOX-NRFANRHFSA-N 302.421 4.962 0 40 DJAB CC(C)(C)OC(=O)Nc1ccc2cc(Br)ccc2c1 79034602 BRJSIVVEEVRPCH-UHFFFAOYSA-N 322.202 4.949 0 40 DJAB CCc1nc([C@@H](C)N[C@@H](C)c2ccc3ccccc3n2)cs1 95967891 KCGSWKWDJQYKFK-QWHCGFSZSA-N 311.454 4.666 0 40 DJAB Cc1cccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c1 102218811 DCHPGMJWACCDBE-JDPPGYRCSA-N 303.833 4.511 0 40 DJAB CCSc1ccccc1C(=O)NCc1ccc2ccccc2c1 222802655 KQWRJJXDKIHETJ-UHFFFAOYSA-N 321.445 4.882 0 40 DJAB CCCC[C@H](CC)CNC(=O)CCSCc1ccccc1 224277628 IGPSMLBNKPHVES-INIZCTEOSA-N 307.503 4.643 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 247877942 USJJCOFBIKHOIP-NBHGPNQESA-N 319.448 4.513 0 40 DJAB C/C=C(/CC[C@@H]1NCC[C@@H]2c3ccccc3N[C@@H]12)[Si](C)(C)C 254077834 NSHWEQKTJYYKNJ-HTPPWJAJSA-N 314.549 4.530 0 40 DJAB COc1ccc(Br)c(-c2ccc3ccccc3n2)c1 585656384 QGTKAXLVUTYSIP-UHFFFAOYSA-N 314.182 4.673 0 40 DJAB c1csc(C2=NN3[C@@H](C2)c2ccccc2OC32CCCC2)c1 115082 OFEZFEKKERIMKE-HNNXBMFYSA-N 310.422 4.562 0 40 DJAB O=S(=O)(C=C(c1ccccc1)c1ccccc1)c1ccccc1 339650 JGHGEBHNSZDBKF-UHFFFAOYSA-N 320.413 4.550 0 40 DJAB CN(C)CCS[C@@H]1c2ccccc2CSc2ccccc21 347537 URTZTFXEBYPGOC-GOSISDBHSA-N 315.507 4.677 0 40 DJAB CCC(=O)N1c2ccc(C)cc2[C@@H](Nc2ccc(C)cc2)C[C@H]1C 377670 UKBVYVXBXBWDEW-APWZRJJASA-N 322.452 4.992 0 40 DJAB CC1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccco3)=NN12 385945 QLJDMVFEDYQXNV-WSGJVKOYSA-N 322.408 4.730 0 40 DJAB Clc1cccc(OCCCCCN2CCCC2)c1Cl 2183542 OLSOCBDPASNCSY-UHFFFAOYSA-N 302.245 4.638 0 40 DJAB O=C(/C=C/c1ccco1)Oc1cccc(Oc2ccccc2)c1 3285933 XGBZCRCOALIUHV-VAWYXSNFSA-N 306.317 4.691 0 40 DJAB Cc1ccc(C)c(Cn2c([C@H]3CCCO3)nc3ccccc32)c1 4386862 JHEARUVBLQFZJA-LJQANCHMSA-N 306.409 4.553 0 40 DJAB O=C(Nc1ccc(NCc2cccs2)cc1)c1ccccc1 4935033 CNXHHBSPVHCYNG-UHFFFAOYSA-N 308.406 4.613 0 40 DJAB CCCCn1c(-c2cccc(C)c2)nc2nc3ccccc3nc21 5156533 XMGFUGLVUMQUHG-UHFFFAOYSA-N 316.408 4.755 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C 5434393 ZQTJQOPWOKKYDC-BJMCWZGWSA-N 314.469 4.579 0 40 DJAB biogenic CC[C@@H](Oc1ccccc1F)C(=O)Nc1cccc(Cl)c1C 8480693 UYOYQNCWBGLLHS-OAHLLOKOSA-N 321.779 4.584 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c1 8495012 PQWGIIDCUWZIQT-INIZCTEOSA-N 311.425 4.833 0 40 DJAB Cc1occc1-c1nnc(SCc2ccc(F)cc2Cl)o1 9483407 JOYCCBUWSAGRSE-UHFFFAOYSA-N 324.764 4.723 0 40 DJAB C[C@H](NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1 13791946 CUZCIZVCGYFQOI-NSHDSACASA-N 324.371 4.753 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1c(C)cc(C)cc1C 13994585 LOWUTJOCEFCARR-KRWDZBQOSA-N 311.425 4.716 0 40 DJAB O=C(NCCC1=CCCCC1)c1cc2cc(Cl)ccc2o1 14941567 LAVSEFXMALMJSR-UHFFFAOYSA-N 303.789 4.707 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)Nc2cccc(Cl)c2)c1 59186531 NWFRPZJZECBFTL-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB Cc1ccc(F)cc1NC(=S)Nc1c(C)cccc1Cl 71761603 CWBLYBYMRUJROP-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB C[C@@H](N(C)C(=O)Nc1cccc(OC2CCCC2)c1)C(C)(C)C 71850106 XHGORXFFPFBODC-CQSZACIVSA-N 318.461 4.906 0 40 DJAB Cc1ccc2[nH]cc([C@@H](CN)c3cccc(C(F)(F)F)c3)c2c1 91690210 HPPFHHUEIHXERW-HNNXBMFYSA-N 318.342 4.586 0 40 DJAB CSc1ccsc1C(=O)Nc1cc(C(C)C)c(O)cc1C 95431753 MVTRRWLGIUMSLR-UHFFFAOYSA-N 321.467 4.860 0 40 DJAB CC(C)c1cccc([C@H](O)c2cccc(Br)c2)c1 95730233 YXTJXLCGRUQPKJ-INIZCTEOSA-N 305.215 4.654 0 40 DJAB CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C)O)[C@@H]3CC[C@@H]2C1 118924880 INYNLZJYFAWXJN-FVRKDBNCSA-N 320.517 4.795 0 40 DJAB COc1ccccc1Nc1nc(-c2ccc(C)cc2C)c(C)s1 409046234 JKYXDBCXTOLWFF-UHFFFAOYSA-N 324.449 5.488 0 40 DJAB O=C(O)c1sc2c(ccc3ccccc32)c1Br 189184 HTZCNUXCLQFXMP-UHFFFAOYSA-N 307.168 4.515 0 40 DJAB O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1ccco1 3560621 QTGDKRFGXZSPGL-UHFFFAOYSA-N 324.405 4.534 0 40 DJAB Cc1ccc(-c2cc(C(=O)OC(C)C)c3ccccc3n2)cc1 4523606 DNZXISVLMRXNAE-UHFFFAOYSA-N 305.377 4.775 0 40 DJAB CCc1cccc(CC)c1NC(=O)CCc1c[nH]c2ccccc12 6083474 CKOKCEJQUMFDMX-UHFFFAOYSA-N 320.436 4.864 0 40 DJAB COc1ccccc1CSc1nc2ccc(Cl)cc2[nH]1 6610430 GISRSDFPMKBGEV-UHFFFAOYSA-N 304.802 4.517 0 40 DJAB CC(C)(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)cc1 7885911 FNMAYMZVNHNRBL-IBGZPJMESA-N 320.436 4.713 0 40 DJAB Cc1ccc(-c2csc(NC(=O)C3CCCCC3)n2)s1 8316179 FTLWPRJKKARAEZ-UHFFFAOYSA-N 306.456 4.699 0 40 DJAB O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 10217538 IAPZLANCARLXMN-UHFFFAOYSA-N 318.401 4.631 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(Cl)cc1 11637161 ULWWNYAFVLEJOF-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(C)c(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)c1 13930880 CWVSRRKGYNVKRB-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB C[C@@H]1CCCCN1c1ccc(NC(=O)/C=C/c2ccccc2)cc1 14268922 DLUGCQIQYPQWSW-IUYQLWOBSA-N 320.436 4.717 0 40 DJAB CC1(C)C[C@@H]2C[C@@](C)(CN2CN2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)C1 19320122 ZZXYJYCEOKXSBN-ALFLXDJESA-N 318.549 4.745 0 40 DJAB biogenic CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(C(C)C)cc1 20040941 OYWYPMCJIJVBQT-OAHLLOKOSA-N 311.425 4.778 0 40 DJAB Cc1cccc(C(=O)Nc2ccc3oc(C(C)C)nc3c2)c1C 32818774 PPROQBOUUCUGBV-UHFFFAOYSA-N 308.381 4.820 0 40 DJAB CSc1ccc(C(=O)CCCCCCC(=O)O)c(Cl)c1 43214176 OZVIEYAREBXVBA-UHFFFAOYSA-N 314.834 4.670 0 40 DJAB Cc1nnc([C@@H](C)Nc2ccc(OCC3CCCCC3)cc2)o1 71902647 UJOSVOUPZKCHFP-CYBMUJFWSA-N 315.417 4.510 0 40 DJAB CSc1ccc(C(=O)c2ccc(Br)cc2C)cc1 95917265 OCPPSGOQSGSFKJ-UHFFFAOYSA-N 321.239 4.710 0 40 DJAB C/C(=C\CO)CC[C@@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C 138610943 LEOHDQKUMQKLMP-YIWMGHGSSA-N 308.506 4.699 0 40 DJAB biogenic,in-vitro CCNCc1c(C)n(CC(C)C)c2ccc(O[C@H](C)CC)cc12 223765077 BVPNINSQWBCEMX-OAHLLOKOSA-N 316.489 4.893 0 40 DJAB CC[C@H](C(=O)O)N(CC)c1ccccc1Sc1ccccc1 225004534 GVKXYTHFFQJMTE-OAHLLOKOSA-N 315.438 4.527 0 40 DJAB CCCCC(=O)Nc1nn(CCCC)c2nc3ccccc3cc12 2394913 DXWRVBBAJOPAGC-UHFFFAOYSA-N 324.428 4.513 0 40 DJAB COc1ccccc1CCC(=O)c1ccc(Cl)c(Cl)c1 2516482 NFRWYYVPHYGOHH-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB O=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1 3287872 OPLRZDRDWIKWHI-UHFFFAOYSA-N 309.799 4.518 0 40 DJAB COc1ccccc1C(=O)Nc1ccc2c(c1)oc1ccccc12 4538915 QKPZTXLUYBSGOM-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB CC(C)(C)c1ccc(NC(=S)Nc2ccccc2F)cc1 6831246 WADZRKZJHXGLOZ-UHFFFAOYSA-N 302.418 4.932 0 40 DJAB Cc1ccc(Cc2nnc(SCc3ccccc3C)o2)cc1 9198828 ZLPKHCYZXYOKOU-UHFFFAOYSA-N 310.422 4.570 0 40 DJAB C[C@H](NCc1c[nH]nc1-c1ccc(Cl)cc1)c1ccccc1 9739888 AXYSXFPRKQGTKT-ZDUSSCGKSA-N 311.816 4.581 0 40 DJAB Cc1occc1-c1nnc(S[C@H](C)c2ccc(F)cc2)o1 12778103 HRVAZVDDMSOSLC-SNVBAGLBSA-N 304.346 4.630 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1cccc(Cl)c1 20110820 ITJYHUQJORRYHM-CQSZACIVSA-N 324.207 4.790 0 40 DJAB Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC(C)C)c1 21298080 REPYTKNMHNVOPH-UHFFFAOYSA-N 306.446 4.688 0 40 DJAB Cc1ccccc1CNC(=O)CCc1ccc(Cl)cc1Cl 30555781 ZLMABOLBJSWEGC-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)NCc1ccc(F)cc1 40098079 MICQHAKDGAKJDR-UHFFFAOYSA-N 300.377 4.579 0 40 DJAB C[C@@H](NCc1cnc(C(C)(C)C)s1)c1ccccc1Cl 59180747 LIJULKPPJRVLCL-LLVKDONJSA-N 308.878 4.945 0 40 DJAB CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccccc1C 73632209 DLWUJVQRAUDJLX-UHFFFAOYSA-N 307.315 4.681 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21 100985754 QQVIXMXFASDIPD-YRSMIWHRSA-N 305.805 4.713 0 40 DJAB CCc1ccc(-c2nc3cc(C)cc(Br)c3[nH]2)cc1 216911667 FJQJNMDWUQBQNI-UHFFFAOYSA-N 315.214 4.863 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(C)cc2C)cc1 219958111 GRCDKDRKGVDYMU-IBGZPJMESA-N 311.425 4.583 0 40 DJAB Clc1cc(Cl)cc(-c2cncc(Br)c2)c1 225261554 CCWRYDMBTMGYHU-UHFFFAOYSA-N 302.986 4.818 0 40 DJAB O[C@H](c1ccc(Cl)cc1)c1ccc2c(c1)Cc1ccccc1-2 226296687 KBHGQTGHJKCIDG-HXUWFJFHSA-N 306.792 4.993 0 40 DJAB Cc1cccc(NC(=S)Nc2cccc3c(O)cccc23)c1 3304038 QJFZNKCJAKCVKT-UHFFFAOYSA-N 308.406 4.663 0 40 DJAB FC(F)(F)c1ccc(-c2nnc(/C=C/c3ccccc3)o2)cc1 4667806 LUBRDPYFJLDWKL-IZZDOVSWSA-N 316.282 4.926 0 40 DJAB COc1ccc(-c2csc(Nc3ncccc3C)n2)cc1C 6391717 FZHKNEWQWRWDJI-UHFFFAOYSA-N 311.410 4.574 0 40 DJAB Cc1c(Cl)cccc1NC(=O)CSCc1ccc(F)cc1 7146529 DIPNBPYKUCGCEU-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB CCSc1ccccc1C(=O)N[C@@H]1CCCc2ccccc21 7212285 PKNQLPKKHIXJJU-QGZVFWFLSA-N 311.450 4.606 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2c(Cl)cccc2Cl)c1 9691755 MDMSFNDFWVYXMU-LLVKDONJSA-N 324.207 4.708 0 40 DJAB O=C(Nc1ccccc1)N[C@H](c1ccccc1)c1cccs1 12917473 RTDZPNBYRXIXFX-QGZVFWFLSA-N 308.406 4.659 0 40 DJAB O=C(Nc1cccc2ncccc12)c1cccc(C(F)(F)F)c1 13140969 GUNRQBRWEISTQJ-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB Cc1ccccc1-c1n[nH]c(SCc2ccc(Cl)cc2)n1 20195608 QJTSBRRHVJFVRC-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB CCc1ccccc1NC(=O)c1csc(Nc2ccccc2)n1 23136831 PUWZJWYFFBHPKR-UHFFFAOYSA-N 323.421 4.701 0 40 DJAB CC(C)c1ccc(CN(C(=O)c2cc(Cl)c[nH]2)C2CC2)cc1 32768847 RUXHBNWCNAFOAX-UHFFFAOYSA-N 316.832 4.596 0 40 DJAB CC(C)Sc1ccccc1NC(=O)N(C)CCC(F)(F)F 89891044 AGNVHKOVAVLOLG-UHFFFAOYSA-N 320.380 4.603 0 40 DJAB C[C@@H](c1ccc(C(F)(F)F)cc1)[S@@](=O)c1cccs1 95971728 GIHVYPRKMZUQCN-UGZDLDLSSA-N 304.358 4.636 0 40 DJAB CCCCC[C@H]1CC[C@H](C(=O)Oc2ccc(OC)cc2)CC1 100003462 HJIVFZUPTYADSP-IYBDPMFKSA-N 304.430 4.987 0 40 DJAB CCCC(CCC)C(=O)c1ccc(OCCN2CCCC2)cc1 575358712 BIMYLYZGWGQAAR-UHFFFAOYSA-N 317.473 4.560 0 40 DJAB CC(C)(C)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1 302143 MUZWQZALZQTMBA-UHFFFAOYSA-N 304.393 4.785 0 40 DJAB in-vivo Cc1ccc(Nc2nc(-c3ccccn3)nc3ccccc23)cc1 1264723 VGDOFWYNWXIOTL-UHFFFAOYSA-N 312.376 4.744 0 40 DJAB COP(=O)(OC)[C@@H](Nc1cc(C)ccc1C)c1ccccc1 2317106 RNSUQKNCYFOJJT-QGZVFWFLSA-N 319.341 4.900 0 40 DJAB O=C(CCCCc1nc2ccccc2s1)Nc1ccccc1 3260223 LUWOEMDHRFKFPB-UHFFFAOYSA-N 310.422 4.648 0 40 DJAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccs2)N3)C1 4545461 RUDKFVKXQDUUSY-LKFCYVNXSA-N 318.467 4.753 0 40 DJAB CCc1ccc(N(C(=O)Nc2ccccc2C)C2=NCCC2)cc1 4570573 XQGXZSCWAHSOEQ-UHFFFAOYSA-N 321.424 4.788 0 40 DJAB CC[C@@H](C)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 4660751 XHLFJIJKSHCBFO-GFCCVEGCSA-N 323.845 4.654 0 40 DJAB c1ccc(-c2n[nH]c(SCc3cccc4ccccc34)n2)cc1 5209605 ZYSAXHOBMQHUFN-UHFFFAOYSA-N 317.417 4.917 0 40 DJAB Cc1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)s1 5259103 LTNYDTYZGNDSCQ-UHFFFAOYSA-N 314.454 4.608 0 40 DJAB CCOc1ccc(NC(=O)Nc2cn(CC)c3ccccc23)cc1 5266142 QFYJVRZQBCSWKI-UHFFFAOYSA-N 323.396 4.704 0 40 DJAB Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1C(=O)O)N2 6962744 FSQNGDOCRZYRQM-STXHMFSFSA-N 319.404 4.828 0 40 DJAB S=C(Nc1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 7571982 YTOWQHRYAZVMJV-MRXNPFEDSA-N 316.857 4.704 0 40 DJAB CCCN(CCC)Cc1c(C)nc2c(Cl)cccc2c1O 8717548 KXXLJFXIUCYZGY-UHFFFAOYSA-N 306.837 4.524 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1F 14878429 FCQHVRCTTGKCHD-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CCc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)cc1 30854017 XBWGTNCNCMDTDQ-MRXNPFEDSA-N 311.425 4.580 0 40 DJAB Cc1ccc(C(=O)Nc2ccc3[nH]c(C(C)(C)C)nc3c2)c(C)c1 32721217 XXVJXXUSIIUVFR-UHFFFAOYSA-N 321.424 4.730 0 40 DJAB CC(=O)c1ccc(NC(=O)N[C@@H](C)c2cc3ccccc3o2)cc1 42754768 HVLVTAODSCUHQH-LBPRGKRZSA-N 322.364 4.518 0 40 DJAB O=C(NCc1ccoc1)Nc1ccccc1SC1CCCC1 47862080 JMQISCBYCPSLFQ-UHFFFAOYSA-N 316.426 4.636 0 40 DJAB Cc1ccc(COc2ccccc2/C=C/C(=O)OC(C)C)cc1 62715334 QVBBHLLEBURNJA-OUKQBFOZSA-N 310.393 4.539 0 40 DJAB CC(C)c1ccccc1[C@@H](O)c1ccccc1Br 95730110 INXQPKCHPIXRHA-MRXNPFEDSA-N 305.215 4.654 0 40 DJAB COc1cc(OC)cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 216916990 ZYGIBYQIVIKZIY-UHFFFAOYSA-N 323.179 4.554 0 40 DJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2cccc(F)c2)c1 223643535 VVFBZNVFPVNJBJ-AWEZNQCLSA-N 315.388 4.664 0 40 DJAB O=C(Cc1ccc(Cl)cc1F)Nc1ccc2ccccc2c1 225559818 HXOHJVQGMLWYPI-UHFFFAOYSA-N 313.759 4.814 0 40 DJAB CC[C@@H](C)Oc1ccc(NC(=O)C(F)(F)F)c2ccccc12 225783105 LAYRVFTWZRZVOB-SNVBAGLBSA-N 311.303 4.518 0 40 DJAB Clc1cccc2sc(Nc3nc4ccccc4[nH]3)nc12 239563014 PTAQUADVLHKGEJ-UHFFFAOYSA-N 300.774 4.570 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1 125548 VGAWGBXLFIJXJV-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB O=C(COc1ccc2ccccc2c1)Nc1ccccc1Cl 341753 HFQIHSHORYHGDS-UHFFFAOYSA-N 311.768 4.511 0 40 DJAB CC1(C)Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2O1 2534743 OYFAQWJTSYQJEB-UHFFFAOYSA-N 309.287 4.606 0 40 DJAB COc1cccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 4666422 XRNIIGDXIYFVHM-OAHLLOKOSA-N 311.425 4.636 0 40 DJAB CCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3 4994872 PEGAJXDFGSTJQX-UHFFFAOYSA-N 308.450 4.987 0 40 DJAB C=CCOc1ccc(/C=C2\Sc3ccccc3C2=O)cc1OC 5357640 OHZOQQMEIJMTAV-PDGQHHTCSA-N 324.401 4.590 0 40 DJAB CSc1cccc(NC(=O)COc2ccccc2C(C)C)c1 5560243 HTGDXXMIMVYPPQ-UHFFFAOYSA-N 315.438 4.549 0 40 DJAB CCCC[C@@H](C)Cn1c(S)nnc1-c1ccc(Cl)cc1 6172868 SWLIOHQOOUYMBE-LLVKDONJSA-N 309.866 4.714 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1F 6480342 AJGCXXFTGPKASS-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Fc1ccc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1 6661580 YHSNFJJWEHQCAR-LJQANCHMSA-N 315.351 4.815 0 40 DJAB CC(C)CC[C@@]1(CC(=O)N2CCCCC2)CCO[C@H](C(C)C)C1 9048846 RHKIVGUDTGEVON-AZUAARDMSA-N 323.521 4.647 0 40 DJAB CC(C)c1ccccc1NC(=O)c1ccc(CN2CCCC2)cc1 10365195 RRJDEXVCFBMTJK-UHFFFAOYSA-N 322.452 4.658 0 40 DJAB Cc1ccc(-c2nnc([C@H](C)Nc3ccc(C)cc3C)o2)cc1 12534645 GWOAGKXPVCUFCX-HNNXBMFYSA-N 307.397 4.835 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1ccc2ccccc2n1 13005845 KQVMNRYRDJEMPI-UHFFFAOYSA-N 304.393 4.612 0 40 DJAB Cc1cc(Oc2ccc(Cl)cc2)nc(-c2ccccc2O)n1 13126334 YOQQCJYWVRFEFM-UHFFFAOYSA-N 312.756 4.603 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2cccc3ccccc23)c1 13708858 RLPITEIHKFIFST-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CCOc1ccc(Nc2cc(-c3ccc(C)cc3)nc(C)n2)cc1 15859111 FZYFSHSGWHHRRJ-UHFFFAOYSA-N 319.408 4.903 0 40 DJAB O=C(NCCC1=CCCCC1)Nc1cccc(C(F)(F)F)c1 16399357 WKUGKQRROLFFKW-UHFFFAOYSA-N 312.335 4.717 0 40 DJAB c1ccc(N2C[C@@H]3CSc4ccc5ccccc5c4C3=N2)cc1 17429051 XSQSYUOOAUMNIG-OAHLLOKOSA-N 316.429 4.786 0 40 DJAB C[C@H](c1ccccc1)N1COc2c(cc(Cl)c3cccnc23)C1 19863918 KUZVAYMCVZZHIQ-CYBMUJFWSA-N 324.811 4.801 0 40 DJAB CCCOc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 21311632 LFFWOGHDXISIAG-UHFFFAOYSA-N 323.314 4.747 0 40 DJAB FC(F)(F)c1ccnc(Oc2ccc(-c3ccccc3)cc2)n1 24971174 IUQKQWVEEWBYBM-UHFFFAOYSA-N 316.282 4.955 0 40 DJAB CC(C)Sc1ccccc1C(=O)NC[C@@H](C)c1ccccc1 43700754 CWORBNCCCNOVLB-OAHLLOKOSA-N 313.466 4.721 0 40 DJAB COCCCc1nc(-c2cc(Cl)sc2Cl)cs1 63630143 YCWANKJDDSTGFA-UHFFFAOYSA-N 308.255 4.757 0 40 DJAB Cc1cccc2sc(Cc3ccc(Br)cc3)nc12 73638813 KGUWLMQMCRLRNR-UHFFFAOYSA-N 318.239 4.958 0 40 DJAB Cc1cc(C)c2c(Br)cc(C(F)(F)F)nc2c1 75893603 KGSOSZSNRGXNOE-UHFFFAOYSA-N 304.109 4.633 0 40 DJAB Fc1c(F)c(-c2ccccc2)c(F)c(F)c1Br 205357944 OLNXLOVPALDQNV-UHFFFAOYSA-N 305.068 4.673 0 40 DJAB CCCC[C@@](C)(OC)C(=O)Nc1cc(C)c(OCCC)c(C)c1 225620618 XRPVTBHPLAOXGF-LJQANCHMSA-N 321.461 4.626 0 40 DJAB Oc1ccc(C2(c3ccc(O)cc3)C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)cc1 253616185 WWCSTJWKTAXUGJ-LYARXQMPSA-N 320.432 4.840 0 40 DJAB S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1 340492 QSUKTHOQXPFRJG-UHFFFAOYSA-N 319.227 4.510 0 40 DJAB O=c1c(OCc2ccccc2)c(-c2ccco2)oc2ccccc12 937029 DUAUOGRHYJWZRF-UHFFFAOYSA-N 318.328 4.632 0 40 DJAB CCCCCc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C 2394960 GGTCFHJIBCCRIN-UHFFFAOYSA-N 320.436 4.735 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=O)c1cc(Cl)cc(Cl)c1 3299217 JIRVQGFNOVXFFH-JTQLQIEISA-N 306.192 4.585 0 40 DJAB O=c1oc2c(-c3cccc(Cl)c3Cl)cc(O)cc2s1 3637786 CQAZCJYRSSULLU-UHFFFAOYSA-N 313.161 4.534 0 40 DJAB O=C(Nc1ccncc1)[C@@H](Sc1ccccc1)c1ccccc1 4082420 QROGEJYQZYAFPZ-SFHVURJKSA-N 320.417 4.554 0 40 DJAB CC[C@@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(C)cc1 59186540 BNWXXTOZZPXKJH-MRXNPFEDSA-N 302.805 4.921 0 40 DJAB CC[C@@H](Nc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 72207691 XWHXTOBKFNBGEF-NVXWUHKLSA-N 318.461 4.524 0 40 DJAB Cc1ccc(C[C@H](Oc2ccccc2C(C)C)C(=O)O)cc1C 225034194 KHKQWGGEQQXLDU-IBGZPJMESA-N 312.409 4.502 0 40 DJAB O=C(CCCCCBr)c1ccc(F)cc1Cl 390197560 PSBPVTGIMIWLEJ-UHFFFAOYSA-N 307.590 4.617 0 40 DJAB CC[C@H](O)c1nc2ccccc2n1Cc1ccc(C(C)C)cc1 4911210 HCJQYYDDDOYALK-IBGZPJMESA-N 308.425 4.651 0 40 DJAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1cccc(C(F)(F)F)c1)C2=O 6245712 RSQRXIODEQCIAU-XPKDYRNWSA-N 311.347 4.511 0 40 DJAB CC[C@@H](C)c1ccccc1NS(=O)(=O)c1ccccc1Cl 6415775 HQEBTZHHWVGIEW-GFCCVEGCSA-N 323.845 4.654 0 40 DJAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)c1ccco1 9938154 SQNRLHZXGLMMAI-UHFFFAOYSA-N 311.381 4.521 0 40 DJAB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccccc4F)cc3c2C1 12742376 WWEVJPDXUFCLSZ-GFCCVEGCSA-N 322.383 4.684 0 40 DJAB C[C@@H](SCCC(=O)Nc1ccccc1F)c1ccccc1 12949456 UGOTUFXYGPRCJR-CYBMUJFWSA-N 303.402 4.649 0 40 DJAB C[C@H]1CCCC[C@@]12CCc1cc3c4c(c(=O)oc3cc1O2)CCC4 13626167 MTJGUXJEQOBLTE-YEJXKQKISA-N 324.420 4.556 0 40 DJAB CCN(CC)C(=O)c1sc2cc(Cl)ccc2c1Cl 20160356 BGIGDJIZBRMRPL-UHFFFAOYSA-N 302.226 4.690 0 40 DJAB Cc1cc(-c2ccccc2)n2nc(C)c(-c3ccc(F)cc3)c2n1 22607324 JZHLSOGICXIYNX-UHFFFAOYSA-N 317.367 4.819 0 40 DJAB CCOc1ccc(-c2nc(NC(=O)CC(C)C)sc2C)cc1 28250438 WMQDNUCTUQFERD-UHFFFAOYSA-N 318.442 4.502 0 40 DJAB CC(C)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 43729912 KSEZQHZAHMAVGB-KRWDZBQOSA-N 301.817 4.857 0 40 DJAB Nc1cc(Cl)c(Oc2ncccc2C(F)(F)F)c(Cl)c1 44676213 XNPBYWGMWIJYGT-UHFFFAOYSA-N 323.101 4.782 0 40 DJAB Cc1ccc([C@H](C)NC(=O)/C=C/c2ccccc2Cl)cc1C 59351151 LGHZLPZTPHITRF-NKSUMMKUSA-N 313.828 4.847 0 40 DJAB Cc1nc(COc2ccccc2SC(F)(F)F)cs1 95974624 NXQYUBARYIVIFW-UHFFFAOYSA-N 305.346 4.642 0 40 DJAB Cc1cc(C)cc(-n2ccnc2S[C@@H](C)c2nccs2)c1 96010386 ZXVFTQAGOJXCNP-ZDUSSCGKSA-N 315.467 4.799 0 40 DJAB CCCCOc1ccc(NC(=O)c2cc3ccccc3o2)cc1 408709271 YRZKNLGYPOLKQC-UHFFFAOYSA-N 309.365 4.864 0 40 DJAB Cc1cccc2c(=O)oc(-c3ccc(-c4ccccc4)cc3)nc12 66401 LIPNIHLHEPQURN-UHFFFAOYSA-N 313.356 4.830 0 40 DJAB CCn1c(COc2ccc3ccccc3c2)nc2ccccc21 99410 XYUJVCFNWRBANQ-UHFFFAOYSA-N 302.377 4.788 0 40 DJAB COc1ccc(-c2nc3cccc(C)n3c2NC2CCCC2)cc1 417886 JABIEDSHAICUHZ-UHFFFAOYSA-N 321.424 4.673 0 40 DJAB CCn1nc(C)c2c(C(F)F)cc(-c3ccc(F)cc3)nc21 2732417 MZKKJQXNRZZEMX-UHFFFAOYSA-N 305.303 4.503 0 40 DJAB Brc1ccc(Sc2cnc3ccccc3n2)cc1 3015985 DLEVHRRCGGGEIE-UHFFFAOYSA-N 317.211 4.544 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@@H]1Sc1ccc(F)cc1 4672991 APBUPMPDUVDNIX-SFHVURJKSA-N 315.413 4.873 0 40 DJAB S=C(Nc1ccccc1Cl)N[C@H]1CCCc2ccccc21 5603381 OGRQOZRFJWYRLP-HNNXBMFYSA-N 316.857 4.704 0 40 DJAB Cc1ccc(-c2nnc(S)n2-c2ccccc2C(C)C)cc1 6184393 PXCCOKGGYVRATO-UHFFFAOYSA-N 309.438 4.655 0 40 DJAB O=C(Nc1ccccn1)c1sc2cc(Cl)ccc2c1Cl 12946232 BVCSBRNISCVJOU-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB OC1=Nc2c(ncn2-c2ccccc2Cl)[C@H](c2ccccc2)C1 36354048 IODRMUGMDLLCTK-ZDUSSCGKSA-N 323.783 4.649 0 40 DJAB CCCOc1ccccc1C(=O)Nc1ccc(C)c2ncccc12 41156679 BSBDMQKOJUKGPI-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB C[C@@H](Sc1ncnc2ccsc12)c1cc(F)ccc1F 48705784 FADMJQMXNRQVPG-MRVPVSSYSA-N 308.378 4.823 0 40 DJAB CC(C)C[C@@H]1CC(O)=Nc2c1c(=O)[nH]n2C1CCCCCCC1 71282721 LLOUUFZEJIJTHY-CYBMUJFWSA-N 319.449 4.583 0 40 DJAB Brc1ccc2nc(Cc3ccccc3)sc2c1 73638827 DEOLMLOMIOKODL-UHFFFAOYSA-N 304.212 4.650 0 40 DJAB COc1ccc(NC(=O)c2ccc3c4c(cccc24)CC3)c(C)c1 96191944 GECYDUDMELULJS-UHFFFAOYSA-N 317.388 4.508 0 40 DJAB CCCC(=O)Nc1cccc(NC(=O)CC2=CCCCC2)c1C 106632738 OKUMXKKOOHCZKT-UHFFFAOYSA-N 314.429 4.563 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2ccc(C)cc2C(C)=CC1(C)C 223225537 FOQPHMFZJNQLMV-SFHVURJKSA-N 315.457 4.729 0 40 DJAB Clc1ccccc1CSc1nnc(-c2cccs2)o1 157481 YAYXTKCSBNFIMV-UHFFFAOYSA-N 308.815 4.744 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@H]1CCCc2ccccc21 377925 QXIAURIMWUEPND-INIZCTEOSA-N 301.773 4.966 0 40 DJAB CCOc1ccc(-c2c(-c3ccccc3)nc3n2CCC3)cc1 550608 MDWWFIXCQYASDX-UHFFFAOYSA-N 304.393 4.562 0 40 DJAB Cc1cc(C)cc(OCC(=O)Sc2ccc(Cl)cc2)c1 572295 AFULZEZEWGRNTJ-UHFFFAOYSA-N 306.814 4.655 0 40 DJAB Cc1cccn2cc(COc3ccc(-c4ccccc4)cc3)nc12 1448926 VWKSSDHHKFBLKY-UHFFFAOYSA-N 314.388 4.889 0 40 DJAB COc1cccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 4666423 XRNIIGDXIYFVHM-HNNXBMFYSA-N 311.425 4.636 0 40 DJAB Cc1ccc(-c2[nH]ncc2CN[C@@H](C)c2ccccc2)cc1C 4678986 GLIDFNMHSYUYMZ-INIZCTEOSA-N 305.425 4.544 0 40 DJAB CC(C)(C)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 5900868 STPURRJZDBKXJF-UHFFFAOYSA-N 310.422 4.948 0 40 DJAB Cc1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c(C)c1 6882230 FHMCEVVHURVGLJ-MDZDMXLPSA-N 303.361 4.720 0 40 DJAB C[C@@H](CC(=O)N[C@H]1CCSc2ccccc21)c1ccccc1 8389861 HUUQFIDPQRJCCJ-YOEHRIQHSA-N 311.450 4.534 0 40 DJAB CC1=C(C)[C@H](c2c(C)n(C)c3ccccc23)N(C(C)(C)C)C1=O 9483530 NHNFIMGUYGWJHD-GOSISDBHSA-N 310.441 4.505 0 40 DJAB COc1ccc(NC(=S)Nc2cc(C)cc(C)c2)cc1Cl 13935135 XPMQEYUORIDQAW-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)c1 13992516 BBEJRUQDVGOVOR-NSHDSACASA-N 324.207 4.708 0 40 DJAB Cc1ccccc1COc1cccc2ccc(N3CCCC3)nc12 17135899 XKLYZHVXYYYVEC-UHFFFAOYSA-N 318.420 4.722 0 40 DJAB Clc1ccc(-c2nc(Cl)n(-c3ccc(Cl)cc3)n2)cc1 22125328 BBKGIBJTWQYJRS-UHFFFAOYSA-N 324.598 4.895 0 40 DJAB CN(Cc1ncc(-c2ccccc2)o1)[C@@H]1CCCc2ccccc21 23053732 IMADOXKAJJEDAT-LJQANCHMSA-N 318.420 4.851 0 40 DJAB Cc1ccsc1C(=O)Nc1ccc(-c2cnc(C3CC3)o2)cc1 25929288 CTALYMYDGVRLNX-UHFFFAOYSA-N 324.405 4.841 0 40 DJAB CCOC(=O)c1ccc(-c2cc(C)c(Br)cc2C)o1 45957910 FSDMYCVPIGYRMV-UHFFFAOYSA-N 323.186 4.503 0 40 DJAB c1ccc(Oc2ccc(Oc3ncnc4sccc34)cc2)nc1 58394206 BDAFDPNLFUBHII-UHFFFAOYSA-N 321.361 4.671 0 40 DJAB CCc1cccc(CC)c1NC(=O)CSCc1ccccc1 59133025 DROHHRMBTJEFBH-UHFFFAOYSA-N 313.466 4.683 0 40 DJAB CC1=CC(C)(C)N(CC(=O)c2ccccc2)c2c(C)cccc21 59204993 VPEWMAHLYPDAAT-UHFFFAOYSA-N 305.421 4.880 0 40 DJAB CC[C@@H](Nc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1 72207705 RWSYBTJSXWUMIM-QGZVFWFLSA-N 318.461 4.524 0 40 DJAB Cc1cc(Cl)ccc1C(=O)CC1(CC(=O)O)CCCCC1 95634104 STXVISJGZIKKQM-UHFFFAOYSA-N 308.805 4.646 0 40 DJAB CCCCOc1cc(OC(F)(F)F)ccc1Br 95915410 RJUIBOYQFMTIKD-UHFFFAOYSA-N 313.113 4.527 0 40 DJAB CCOc1ccc([C@@H]2COc3ccc(Cl)cc3N2)cc1Cl 96531196 MKWGPTUKSYWBKA-AWEZNQCLSA-N 324.207 4.938 0 40 DJAB COc1c(C)cc(NC(=O)C2(c3ccccc3)CCCC2)cc1C 225504984 VCZFAARIRHJOKH-UHFFFAOYSA-N 323.436 4.763 0 40 DJAB CN1c2ccccc2-c2nc3ccccc3n2[C@H]1c1cccs1 203672 AHIUDHPBRRINPQ-IBGZPJMESA-N 317.417 4.762 0 40 DJAB O=C(Nc1ccc(Cl)cc1)Nc1ccnn1C1CCCCC1 8133583 DPRJPZZRAXEYTB-UHFFFAOYSA-N 318.808 4.686 0 40 DJAB Cc1ccc(NC(=O)c2cccc(-n3cccc3)c2)c(Cl)c1 8189880 WQJYQYSPKYPLEV-UHFFFAOYSA-N 310.784 4.691 0 40 DJAB Cc1ccc(C(=O)[C@@H](C)Sc2nc3cc(C)ccc3[nH]2)cc1 13100648 HODAEDXMRBBPNM-CYBMUJFWSA-N 310.422 4.543 0 40 DJAB CCc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1 14258007 BQUBIWDVAMBGCN-UHFFFAOYSA-N 310.422 4.728 0 40 DJAB Cc1ccc(CN(C)C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 20461776 JRXQJLSGJCOZLS-NTCAYCPXSA-N 321.464 4.964 0 40 DJAB O=C(Nc1cccc(Cl)c1)N(Cc1ccccc1)C1CC1 25234849 PYANAPDYKPAGRF-UHFFFAOYSA-N 300.789 4.537 0 40 DJAB Cc1cc(C)c2nc(NC(=O)Nc3ccccc3C)sc2c1 28222195 PPEAZKWDCXNVKO-UHFFFAOYSA-N 311.410 4.866 0 40 DJAB COc1ccc(/C=C/C(=O)N[C@H](CC(C)C)c2ccccc2)cc1 30869241 JXZWJKCTAHBHGV-RDPWEWGOSA-N 323.436 4.612 0 40 DJAB CCOC(=O)c1ccc2[nH]c(-c3ccc4ccccc4c3)nc2c1 216728176 GWYSKMLGLDFDEC-UHFFFAOYSA-N 316.360 4.560 0 40 DJAB COc1ccc(NC(=O)C2(c3ccccc3)CC2)c2ccccc12 225940098 PMFVJKQTHZHEBL-UHFFFAOYSA-N 317.388 4.519 0 40 DJAB CCc1nc2ccccc2c(C(=O)Nc2ccc(C)c(C)c2)c1C 241350 XIQHRFPRVGKVKA-UHFFFAOYSA-N 318.420 4.975 0 40 DJAB CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1 1776739 BWUJOEQYDPUPEJ-UHFFFAOYSA-N 308.834 4.516 0 40 DJAB CCN(C(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1 5499530 JOIQLCGMZPUTTO-UHFFFAOYSA-N 324.371 4.929 0 40 DJAB Cc1oc(-c2ccccc2)cc1C(=O)N[C@H](C)c1ccccc1 5697147 XMPIIRGDWPOANJ-CQSZACIVSA-N 305.377 4.746 0 40 DJAB Cc1cc(C)cc(N2C(=O)CS[C@@H]2c2ccc(Cl)cc2)c1 5724815 XACRPFCJICVYFA-QGZVFWFLSA-N 317.841 4.735 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1ccc(C(F)(F)F)cc1 6328509 HLGHVVFACZDDLT-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB C[C@@H]1CCC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1C 6930478 LTPWBBFQFFWBHJ-GPCCPHFNSA-N 300.229 4.548 0 40 DJAB c1ccc(-c2ccc(OCc3cn4ccsc4n3)cc2)cc1 8311049 KAVPIBSEVGIWGZ-UHFFFAOYSA-N 306.390 4.642 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)c1 8478458 DTOKXOFZLVBKAU-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB C[C@@H](NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccccc1 10372261 YERJIBPRGMXEKS-MRXNPFEDSA-N 309.453 4.794 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1 14573621 BZCZFJPARQSWQF-NEFAXPCMSA-N 311.469 4.697 0 40 DJAB CCCCC1CCC(C(=O)Nc2ccc3nsnc3c2)CC1 15841332 PTUMXKVJYVKHMW-UHFFFAOYSA-N 317.458 4.626 0 40 DJAB CC(C)(C)C1CCC2(CC1)SCC(=O)N2Nc1ccccc1 16322802 PJTVYZNOMKKIEI-UHFFFAOYSA-N 318.486 4.522 0 40 DJAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1F)CC2 35385755 VLMIDNVLLHDDNU-QBFSEMIESA-N 319.335 4.559 0 40 DJAB COc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1F 36393976 GSXPWADLRTXTDP-UHFFFAOYSA-N 321.351 4.754 0 40 DJAB Cc1ccc(-c2cn3cc(Br)c(C)cc3n2)cc1C 40383966 USIDSSAGNPWBLK-UHFFFAOYSA-N 315.214 4.689 0 40 DJAB O=C(c1ccccc1OC(F)(F)F)c1c(F)cccc1Cl 95917413 JSXUIVGWDNZNCT-UHFFFAOYSA-N 318.653 4.609 0 40 DJAB CC(C)c1cccc(COc2ccccc2-c2nccs2)n1 97108602 CHCXIENGFQWISY-UHFFFAOYSA-N 310.422 4.908 0 40 DJAB CCCOc1ccc(N[N+](=O)c2ccc(OCCC)cc2)cc1 98045315 AEKJDZXNHWRZEG-UHFFFAOYSA-N 315.393 4.702 0 40 DJAB Cc1cccc(-c2nnc(SCc3ccc(Cl)cc3)[nH]2)c1 107616415 MUXMVZXUSUYURT-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB CC[C@H](NC(=O)CSc1ccc(Cl)cc1)c1ccccc1 113935084 QRYDGPQCRXZAIJ-INIZCTEOSA-N 319.857 4.700 0 40 DJAB O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/C=C/c1ccccc1 195752086 ZJEQXAUYGNYHDH-GVEAZFNLSA-N 315.294 4.754 0 40 DJAB Cc1ccc(C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)cc1C 223929963 QQEWCBIIPTZPQM-KRWDZBQOSA-N 309.453 4.790 0 40 DJAB COc1cc(C)c(C(=O)Nc2cccc(F)c2)cc1C(C)C 225658111 DNMFZCKREOECIJ-UHFFFAOYSA-N 301.361 4.518 0 40 DJAB CCCN1CC=C(c2nc3cc(-c4ccccc4)ccc3o2)CC1 226250067 FICMSNKNADJVFH-UHFFFAOYSA-N 318.420 4.994 0 40 DJAB Cc1cc(Oc2cncc([C@@H]3CCCN3)c2)cc(C)c1Cl 2037873599 ZHDIIMYOLDXDOJ-INIZCTEOSA-N 302.805 4.569 0 40 DJAB CCN(CC)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 364261 WEDUEOVUAKVZFD-UHFFFAOYSA-N 316.832 4.747 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(C)cc2Br)c(C)c1 6602740 WBQIZGSZEWIOQG-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB CC(C)(C)N(Cc1ccccc1)C(=O)Nc1ccc(F)cc1F 6906105 TVYVCOXLLYCVSV-UHFFFAOYSA-N 318.367 4.797 0 40 DJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1 16322332 NWFBQJBABALQHL-ZDUSSCGKSA-N 323.889 4.827 0 40 DJAB O=C(Nc1c(F)cccc1F)c1c(Cl)cccc1Cl 19075199 YWZDTZNQJWBCTA-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCOC(=O)c1cc2ccccc2nc1CSc1ccccc1 19909768 BVRZEHNKOOEZGA-UHFFFAOYSA-N 323.417 4.704 0 40 DJAB CCCNCc1ccc(-c2ccc(Br)c(C)c2)o1 20875782 MFSYVMQJSNDYNT-UHFFFAOYSA-N 308.219 4.517 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(F)c1 22562831 QOSCSIBPVFJYHE-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB C[C@@](CCNCc1ccco1)(Cc1ccccc1)c1ccco1 32073464 HYPOVYQFXGFAFP-HXUWFJFHSA-N 309.409 4.553 0 40 DJAB O=C(Cc1cccs1)c1ccc(Br)cc1Cl 38126116 QFEQJKYJUWPIIS-UHFFFAOYSA-N 315.619 4.589 0 40 DJAB Cc1cc2cc(NC(=O)c3c(F)cccc3Cl)ccc2[nH]1 40081342 CJEFPSPEMRXXBM-UHFFFAOYSA-N 302.736 4.521 0 40 DJAB Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c(Cl)c1 40096885 IBSSGPIGMVYSAM-UONOGXRCSA-N 306.837 4.692 0 40 DJAB CC(=O)Nc1cc(NCc2ccccc2C(F)(F)F)ccc1C 42798675 YDXOJQIEPHKSDR-UHFFFAOYSA-N 322.330 4.584 0 40 DJAB CC(C)(C)[C@H](NCc1ccc(-n2cccn2)cc1)c1ccccc1 48311834 CBJLHJLPFZGZCK-HXUWFJFHSA-N 319.452 4.749 0 40 DJAB Clc1ccc(N2Cc3ccc(Br)cc3C2)cc1 59503628 NBZAIVDPQDXAJR-UHFFFAOYSA-N 308.606 4.623 0 40 DJAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OC 106956571 GALKRUASRRCCLQ-UHFFFAOYSA-N 319.832 4.976 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)c1 113954265 GFYDHZQKRSSEQI-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NC(C)(C)CC(C)(C)C)c1 224424190 DEBHVPGPXRMIOB-INIZCTEOSA-N 319.489 4.710 0 40 DJAB CCOc1cccc(NC(=S)N[C@@H](CC)c2ccccc2)c1 225481014 VPLDQLPVKZGXNJ-KRWDZBQOSA-N 314.454 4.523 0 40 DJAB O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1cc2c(ccc3ccccc32)o1 250512482 RLUQKDBIZIOWBZ-RVSPLBMKSA-N 305.377 4.504 0 40 DJAB CC(C)N(CCOc1ccccc1Oc1ccccc1)C(C)C 2037873275 GFHNBJZPSFXHEG-UHFFFAOYSA-N 313.441 4.977 0 40 DJAB O=C1CS[C@@H](c2ccccc2Cl)N1c1cccc(Cl)c1 240213 PDTFUFNKAWDNJO-HNNXBMFYSA-N 324.232 4.772 0 40 DJAB O=C(N[C@H]1CCCc2ccccc21)c1csc2ccccc12 1002515 KILTUXSBXYMWIF-KRWDZBQOSA-N 307.418 4.709 0 40 DJAB NP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 1840572 HRPJHCFSMLSLRI-UHFFFAOYSA-N 318.096 4.518 0 40 DJAB NCCSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 2455197 VDCABYZFTPNRFV-UHFFFAOYSA-N 302.830 4.539 0 40 DJAB O=C(c1ccc(Cl)cc1Cl)N1CC[C@@H]2CCCC[C@H]2C1 3165488 VCBYRNHGLCVBDQ-RYUDHWBXSA-N 312.240 4.646 0 40 DJAB c1ccc(-c2cc(-c3ccc4ccccc4c3)nc3ncnn23)cc1 13637421 ZYJPMDIKXBDIMO-UHFFFAOYSA-N 322.371 4.612 0 40 DJAB CCc1ccc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1 13708964 LWHBFOIWZGVPJT-OAHLLOKOSA-N 319.404 4.808 0 40 DJAB Cc1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1C 14372781 SQZKRNQRVQUWRX-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 14768470 NORGIWDZGWMMGU-ABSDTBQOSA-N 302.458 4.517 0 40 DJAB biogenic,in-vitro CCc1cc(C(=O)Nc2ccnn2C2CCCCC2)sc1C 36391986 SKBOUDJFPZNHKF-UHFFFAOYSA-N 317.458 4.573 0 40 DJAB c1cc(CN2CCCCC[C@@H]2c2ccncc2)c2[nH]ccc2c1 97032511 KOJKNGFYCGZKFR-LJQANCHMSA-N 305.425 4.680 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)c1 113954262 GFYDHZQKRSSEQI-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB C[C@@H](N[C@H](C)c1ccc(Cl)c2ccccc12)c1cnccn1 185332269 MXZHZRDYGWIBHV-CHWSQXEVSA-N 311.816 4.695 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1Cl 216279494 AZNHVZNPJUVFKL-INIZCTEOSA-N 317.816 4.753 0 40 DJAB CCN1CC=C(c2nc3cc(-c4ccccc4)ccc3o2)CC1 226250053 VDOBZZYIHZPQDD-UHFFFAOYSA-N 304.393 4.604 0 40 DJAB CCSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 301146596 OWSCDZOBVVFNAO-UHFFFAOYSA-N 315.829 4.700 0 40 DJAB Clc1nc(Cl)nc(-c2ccc3oc4ccccc4c3c2)n1 1857794216 BGVFIUUHSBBLBB-UHFFFAOYSA-N 316.147 4.745 0 40 DJAB COc1cccc2sc(Nc3nc(C(C)(C)C)cs3)nc12 4137631 ZCLADFKRMYAGGE-UHFFFAOYSA-N 319.455 4.803 0 40 DJAB CCCCSc1cc(C)nc2c(-c3ccccc3)c(C)nn12 5576404 PJQPTXJJBZIJIG-UHFFFAOYSA-N 311.454 4.905 0 40 DJAB CCN(CC)c1ccc(NC(=S)Nc2cccc(C)c2)cc1 7738000 XEOHTORTAPTPTN-UHFFFAOYSA-N 313.470 4.650 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1cc2cc(Cl)ccc2o1 8007518 RJGUCCCIPFTRHD-UHFFFAOYSA-N 306.148 4.992 0 40 DJAB CCc1ccc([C@H](NC(=O)c2ccccc2)c2cccs2)cc1 8062270 QVBDQKKBRNGSII-IBGZPJMESA-N 321.445 4.830 0 40 DJAB COc1ccccc1NC(=O)CCc1ccc(C(C)(C)C)cc1 10324088 LGVODMUGXJCWGT-UHFFFAOYSA-N 311.425 4.564 0 40 DJAB CC(C)C[C@@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1 18131184 WWYPXGPZMKWRIA-HXUWFJFHSA-N 320.436 4.614 0 40 DJAB CCc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(OC)cc1 19910244 COSQDNGTNHDQEO-UHFFFAOYSA-N 321.376 4.770 0 40 DJAB COc1cc2ccccc2cc1C(=O)N[C@H](C)c1ccc(C)cc1 20107790 PHOJIDJHSUTZLU-OAHLLOKOSA-N 319.404 4.648 0 40 DJAB Cc1ccccc1CNC(=S)Nc1cccc(C(F)(F)F)c1 23105759 KTEZTPMPNGRFLM-UHFFFAOYSA-N 324.371 4.500 0 40 DJAB CCC[C@](OC)(c1c[nH]cn1)C(c1ccccc1)c1ccccc1 33882862 UCJKAZHIPMERPB-NRFANRHFSA-N 320.436 4.884 0 40 DJAB in-vitro CN(Cc1ccc2ccccc2c1)C(=O)C=C(C1CC1)C1CC1 55170913 DTXQZUJEZRIWSC-UHFFFAOYSA-N 305.421 4.545 0 40 DJAB C[C@@H]1CCCCN1C(=O)c1cc(Cl)c(Cl)c(Cl)c1 59842917 QPVKSWKTPOZWRK-MRVPVSSYSA-N 306.620 4.661 0 40 DJAB CCC[C@H](c1ccccn1)N(C)C(=O)Nc1ccccc1Cl 65564335 YBUVFQOCSBMQEP-MRXNPFEDSA-N 317.820 4.740 0 40 DJAB Cc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)n2C)cc1 67299937 DXNLKQNUXCUNTO-UHFFFAOYSA-N 324.811 4.906 0 40 DJAB COc1ccccc1C(=O)N(Cc1ccccc1)c1ccccc1 75282898 AAQVKEUFERGCEO-UHFFFAOYSA-N 317.388 4.542 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 223992313 ZBSOLZXXXKZOSJ-INIZCTEOSA-N 323.436 4.588 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@H](C)Oc1cc(C)cc(C)c1C 224424600 IVMIOHDUAAQCHQ-ZWKOTPCHSA-N 319.489 4.712 0 40 DJAB CCCCC[C@](C)(OCC)C(=O)Nc1cc(C)c(OC)c(C)c1 225704901 JDFJLGCBBWAQMJ-IBGZPJMESA-N 321.461 4.626 0 40 DJAB O=C(NCc1ccc(-c2cccs2)o1)c1ccccc1Cl 575609190 RBIVFOLBUQRKEE-UHFFFAOYSA-N 317.797 4.592 0 40 DJAB c1ccc(Sc2nc(-c3ccncc3)nc3ccccc23)cc1 522132 LBGYWNKZHIOECH-UHFFFAOYSA-N 315.401 4.843 0 40 DJAB CSCc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 3407234 GNNXKIBJTUFYPV-UHFFFAOYSA-N 305.830 4.764 0 40 DJAB COc1ccc(C)cc1NC(=O)c1cc(Cl)cc(Cl)c1 3567269 JMOPWAPDJSDOJZ-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB O=C(NC1CCCCC1)c1ncoc1-c1ccc2ccccc2c1 5002066 CQWXNKIWGQTKDM-UHFFFAOYSA-N 320.392 4.557 0 40 DJAB CC(=O)O[C@@H]1c2ccccc2N[C@@H](c2cccs2)C1(C)C 5606366 YUJZOYKBEAAFOL-JKSUJKDBSA-N 301.411 4.545 0 40 DJAB CCCCCCNCc1cc(Cl)c(OCC)c(OCC)c1 7260970 MYBWYBVQGIEBEU-UHFFFAOYSA-N 313.869 4.807 0 40 DJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@@H](C(C)=O)[C@@]3(C)CC[C@@H]21 8622389 ILVARFYPEVEZSJ-UQVNRYHBSA-N 312.453 4.757 0 40 DJAB C[C@@H]1CCCC[C@]12CCc1cc3c4c(c(=O)oc3cc1O2)CCC4 9184541 MTJGUXJEQOBLTE-ASSNKEHSSA-N 324.420 4.556 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 9355385 NFOBLWIEHXUSEE-IBGZPJMESA-N 304.393 4.513 0 40 DJAB Cc1ccc(-n2c(SC(C)C)nc3ccccc3c2=O)cc1C 10410530 ZAIRUXHWEBTNTE-UHFFFAOYSA-N 324.449 4.503 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1cc(C)ccc1C 13710609 WJKSBAXDYFYDBG-MRXNPFEDSA-N 311.425 4.580 0 40 DJAB CCCOc1ccc(NCCOc2ccc(Cl)cc2)cc1 19738171 VSTAZSIMMCSNGX-UHFFFAOYSA-N 305.805 4.620 0 40 DJAB Cc1ccc([C@H](NC(=O)C[C@H]2C=CCC2)c2ccccc2)cc1C 32739272 RHBAUEMECXIISN-PGRDOPGGSA-N 319.448 4.865 0 40 DJAB O=C1Nc2cc(Cl)ccc2/C1=C/c1cccc(C(F)(F)F)c1 33414492 XRKHFEZFGFQSOM-QPEQYQDCSA-N 323.701 4.852 0 40 DJAB CC(C)N1CCCC[C@H]1c1cccnc1NC1CCCCC1 72214039 ZFSGQXISUNWJMY-SFHVURJKSA-N 301.478 4.762 0 40 DJAB Cc1ccc2oc(C(=O)Nc3ccc(F)cc3NC3CC3)cc2c1 79105881 CTJMUEUUQYXURV-UHFFFAOYSA-N 324.355 4.707 0 40 DJAB Clc1cc(Br)cc2nc(Cc3ccccc3)[nH]c12 216913860 AFZIOTKNTRKFOM-UHFFFAOYSA-N 321.605 4.570 0 40 DJAB Cc1ccccc1NC(=O)NCc1ccc(-c2cccs2)o1 575607937 FWCCXOCXNLDDOF-UHFFFAOYSA-N 312.394 4.638 0 40 DJAB CC(C)COc1ccccc1C(=O)NCC[C@H](C)CC(C)(C)C 1537354283 LGUAWGSCIBAEHD-INIZCTEOSA-N 319.489 4.914 0 40 DJAB CC(C)(C)Nc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12 416287 WIHOVZUPQKTPJM-UHFFFAOYSA-N 315.804 4.571 0 40 DJAB Cc1cc(SCC(=O)OC2CCCCC2)nc2ccccc12 421432 GZLOTKUVXMDVGG-UHFFFAOYSA-N 315.438 4.511 0 40 DJAB Cc1ccc2oc(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1 566816 ZVAWWIQYZMNYRB-UHFFFAOYSA-N 318.332 4.649 0 40 DJAB CC[C@H](c1ccc(OC)cc1)[C@@H](C(C)=O)c1ccc(OC)cc1 1724564 MPQKSSUCTJHMMC-UXHICEINSA-N 312.409 4.570 0 40 DJAB CCCCCCc1ccc(C(=O)CCC2OCCCO2)cc1 2581232 PEMJPIBWMIRGKA-UHFFFAOYSA-N 304.430 4.535 0 40 DJAB O=C(Nc1ccccc1C(F)(F)F)NC1CCCCCC1 3070629 PBJCCUXCEJMXRC-UHFFFAOYSA-N 300.324 4.550 0 40 DJAB CCC(=O)c1ccc(Oc2ncnc3sc4c(c23)CCC4)cc1 3285536 OGGSWVJZPIGFPC-UHFFFAOYSA-N 324.405 4.565 0 40 DJAB CCCCCNCc1cccc(OCc2ccc(F)cc2)c1 7261336 IPLULWJRNZMCQI-UHFFFAOYSA-N 301.405 4.685 0 40 DJAB CCOc1ccc(-c2cn3nc(C(CC)CC)sc3n2)cc1 7995003 NMKYIHDTFRHLTM-UHFFFAOYSA-N 315.442 4.760 0 40 DJAB CC(=O)Nc1ccc(-c2nc(-c3cccs3)sc2C)cc1 8129503 NPTBYDAVORIEFL-UHFFFAOYSA-N 314.435 4.805 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](CC)Oc1ccc(C)cc1 14013557 DLUPUBQJFSYLIR-GOSISDBHSA-N 311.425 4.662 0 40 DJAB CCC[C@H](C(=O)N[C@@H](C)c1ccc(F)c(F)c1)c1ccccc1 23547652 UZLLGPYJRNKBTF-BBRMVZONSA-N 317.379 4.726 0 40 DJAB C[C@H]1Cc2ccccc2N1c1ccc(Br)cc1F 95915713 YEDLAKJNXAXDJP-JTQLQIEISA-N 306.178 4.671 0 40 DJAB Cc1c(C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)oc2ccccc12 195559867 LMOJECWZJBKWAK-JOTOCRJQSA-N 311.425 4.686 0 40 DJAB C[C@@H](O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 226272821 KKSUMEXXUHDPOL-OAHLLOKOSA-N 317.388 4.659 0 40 DJAB CC(C)[C@@H](NCC[C@H]1CCOC1)c1ccc(Cl)c(Cl)c1 544372919 FHQWISZWYUVTPF-BLLLJJGKSA-N 316.272 4.707 0 40 DJAB Cc1cc(C)c(NC(=O)COc2ccc(Cl)cc2C)c(C)c1 38404 HAKFLRJFSPHPIU-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB COc1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1 3547703 WSFPMYZSMORORH-UHFFFAOYSA-N 306.390 4.967 0 40 DJAB CSc1cccc(C(=O)Nc2nc3c(C)cccc3s2)c1 4517483 HUOUBJCWKUZCRX-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB CS[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C 5750948 HKULWYSNQPZVSM-HVMFNXBNSA-N 302.483 4.980 0 40 DJAB Cc1ccc(CN(Cc2ccco2)C(=O)c2ccccc2F)cc1 6810691 HWZWPSOCHWDOAO-UHFFFAOYSA-N 323.367 4.570 0 40 DJAB Cc1ccc(CSc2nnc(-c3ccccc3Cl)o2)cc1 12178021 GCYMWWAHSIOJIC-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB Cc1cccc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)c1 13632518 JCLQCRLBZCQEEB-UHFFFAOYSA-N 309.453 4.542 0 40 DJAB Clc1ccc(-c2nnc(CSc3ccccc3)o2)cc1 19929528 SPEFHVIHPWIJHU-UHFFFAOYSA-N 302.786 4.682 0 40 DJAB Cc1ccc(NC(=O)c2cccnc2Nc2ccccc2C)cc1 22053819 OLOBSEFPVHODKT-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB Cc1ccc(CN(C)C(=O)c2oc3ccc(Cl)cc3c2C)o1 32738127 XDBZMARWMMUSHI-UHFFFAOYSA-N 317.772 4.568 0 40 DJAB CCc1cccc(C)c1NC(=O)N(C)Cc1sccc1C 43156107 SKTNQAUBUOQPBF-UHFFFAOYSA-N 302.443 4.591 0 40 DJAB C/C=C/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1 72028561 XTRDOLNIEZLLAE-MQQKCMAXSA-N 314.772 4.598 0 40 DJAB C[C@@H](c1ccccn1)N(C)Cc1ccc(-c2ccccc2F)o1 95468624 NCUKLVPGSRYDFG-AWEZNQCLSA-N 310.372 4.674 0 40 DJAB Fc1cc(-c2ccccc2)ccc1CN1CCC[C@@H]1c1ncc[nH]1 95940880 CHZIPZQBHYPXHR-LJQANCHMSA-N 321.399 4.553 0 40 DJAB Cc1ccc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1C 223991180 YPUYTOBLOIAAQR-UHFFFAOYSA-N 321.342 4.894 0 40 DJAB CCc1ccc([C@H](C)NC(=O)CCSc2ccccc2)cc1 224447967 ZDSLXHICQJSQMB-HNNXBMFYSA-N 313.466 4.609 0 40 DJAB CCOC1(C(=O)Nc2ccc(O[C@H](C)CC)cc2)CCCCC1 225708581 XENLCTBFRGWUAE-OAHLLOKOSA-N 319.445 4.542 0 40 DJAB C[C@@H](CNC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1 1426265 IVMITCRHGHQSAG-NSHDSACASA-N 308.208 4.527 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(C(F)(F)F)cc1 2621592 AKNAFUNUFLXKRS-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 6338985 GUEWRVIGEOVJCH-UHFFFAOYSA-N 323.223 4.748 0 40 DJAB O=C(O)c1ccccc1SCc1ccc(Cl)c(Cl)c1 6884503 FKRTWCFFXQWRCJ-UHFFFAOYSA-N 313.205 4.984 0 40 DJAB in-vitro Cc1ccc(Cl)cc1NCc1ccc2c(c1)CC(C)(C)O2 10299546 FPESYSJAYVQYHV-UHFFFAOYSA-N 301.817 4.974 0 40 DJAB CCC(=O)c1ccc(OCc2coc(-c3cccs3)n2)cc1 12811476 QJEQPLYOTBWJHB-UHFFFAOYSA-N 313.378 4.575 0 40 DJAB CC[C@@H](C)[C@H](C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1 12820943 QAFHJDDQIBEPEL-ABAIWWIYSA-N 321.342 4.872 0 40 DJAB C[C@H](c1ccccc1)N(C)C(=O)CCCc1c[nH]c2ccccc12 12937086 NEHAVVNTHIVRBV-MRXNPFEDSA-N 320.436 4.710 0 40 DJAB C[C@H](c1ccc(Cl)cc1)N(C)c1ncnc2sccc12 12988373 RGYGEHKMQITUKU-SNVBAGLBSA-N 303.818 4.542 0 40 DJAB Cc1ccccc1COc1c(Cl)cc(C(=O)O)cc1Cl 13043886 RATDOXPSOBFEST-UHFFFAOYSA-N 311.164 4.579 0 40 DJAB Cc1cc(Nc2ccc(Cl)cc2)nc(-c2ccccc2O)n1 13126810 ASYGBPJXPSZQDK-UHFFFAOYSA-N 311.772 4.555 0 40 DJAB Cc1c(C(=O)NCCC2=CCCCC2)oc2c(F)cccc12 32719331 WGCTZPJVMQLAOW-UHFFFAOYSA-N 301.361 4.501 0 40 DJAB CC[C@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(C)cc1 59186539 BNWXXTOZZPXKJH-INIZCTEOSA-N 302.805 4.921 0 40 DJAB Cc1nc(Cl)cc(N[C@H](C)c2ccc(Cl)c(Cl)c2)n1 60372168 CGFXHGRPAFBYOQ-SSDOTTSWSA-N 316.619 4.918 0 40 DJAB CCCN1CCCC[C@@H]1c1ccc(OCc2ccccc2)nc1 72212037 NMYJANSPRDCGBI-LJQANCHMSA-N 310.441 4.598 0 40 DJAB Cc1cc(Sc2ccccc2)ncc1[C@@H](O)c1ccccc1 72223185 MUKRDXHVRYIOID-IBGZPJMESA-N 307.418 4.623 0 40 DJAB CCCOc1ccc(C(=O)N[C@@H](C)c2ccc(CC)cc2)cc1 78457597 KAWUDMXZFFSRLE-HNNXBMFYSA-N 311.425 4.529 0 40 DJAB CC(C)(C)Oc1ccc(C(=O)c2ccc(F)cc2Cl)cc1 95916078 FDUCGMMDQSJVQO-UHFFFAOYSA-N 306.764 4.887 0 40 DJAB CCc1nc([C@H](C)N[C@@H](C)c2ccc3ccccc3n2)cs1 95967892 KCGSWKWDJQYKFK-STQMWFEESA-N 311.454 4.666 0 40 DJAB Oc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1 96101659 CMTXKPAYLLOKLQ-UHFFFAOYSA-N 313.360 4.746 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cc(F)ccc2F)c1 228954639 MDZLTDKCXBHYID-UHFFFAOYSA-N 320.339 4.741 0 40 DJAB CC[C@@H](C)NC(=O)c1ccc(CSCc2ccccc2)cc1 408776190 UXQKZWNBTGCFPT-OAHLLOKOSA-N 313.466 4.648 0 40 DJAB c1ccc2c(c1)CCCCN2Cc1cnc(-c2ccncc2)s1 516997585 HEIGZMIQMLPFRA-UHFFFAOYSA-N 321.449 4.548 0 40 DJAB CCCCSc1nc(N)c2c3c(sc2n1)CCC[C@@H]3C 1797103 OHWJJSKJYHUXHJ-VIFPVBQESA-N 307.488 4.606 0 40 DJAB CC[C@H](O)c1cc(Cl)ccc1NC(=O)c1ccccc1Cl 4733160 LOXYQSWFXSVHEQ-HNNXBMFYSA-N 324.207 4.689 0 40 DJAB CCC[C@](O)(c1ccccc1)[C@@H](c1ccccc1)[C@@H]1CCCCN1 4783482 QLDXQGFRJQKUFN-FKBYEOEOSA-N 323.480 4.600 0 40 DJAB O=C(Cc1cccs1)Nc1cc(Cl)c(Cl)cc1Cl 5945347 YTPDBVAJRDYUMJ-UHFFFAOYSA-N 320.628 4.890 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(C)c(F)c2)c(Cl)c1 7351133 PAHNPECMFOSDBX-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc2ccccc2o1 8816515 KXIYWPJFGWXKGR-UHFFFAOYSA-N 323.245 4.843 0 40 DJAB C[C@](O)(c1cccc(Cl)c1)[C@H](c1ccccc1)c1ccccn1 13281546 SIQJKXNPTOTGHR-UXHICEINSA-N 323.823 4.775 0 40 DJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C)c(Cl)c1 20481859 XJZANPPFKNLVPZ-ZDUSSCGKSA-N 317.816 4.617 0 40 DJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2c(C)cccc2C)c1 22511786 TUJUKMNCQBQXPW-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB C[C@H](SCc1ccccc1Cl)C(=O)Nc1ccccc1F 32907781 VTDOZMOOCKFOAO-NSHDSACASA-N 323.820 4.740 0 40 DJAB Cc1ccc(SCc2nc3nc(C)cc(C)n3c2Cl)cc1 41048510 KQTRFQFZVGMZCC-UHFFFAOYSA-N 317.845 4.600 0 40 DJAB CCC(C)(C)NC(=O)c1sc(-c2ccc(C)cc2C)nc1C 63568827 YENKWGDOQYFSQO-UHFFFAOYSA-N 316.470 4.654 0 40 DJAB CCOC(=O)c1c(C)nc2c(oc3ccccc32)c1-c1ccco1 65538535 QYQAQGBLWXINPX-UHFFFAOYSA-N 321.332 4.726 0 40 DJAB O[C@H](c1ccc(Cl)cc1Cl)c1cncc2ccccc12 69266682 IHRDMNLYRJVICG-MRXNPFEDSA-N 304.176 4.623 0 40 DJAB Cc1ccc2[nH]cc([C@@H](CN)c3ccc(C(F)(F)F)cc3)c2c1 91690196 SIBVTXTTWKRSGV-HNNXBMFYSA-N 318.342 4.586 0 40 DJAB Cc1nscc1C(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 95458331 GLPPBRYBBSFCGD-ZDUSSCGKSA-N 322.433 4.610 0 40 DJAB Cc1ccc(C(=O)c2cccc(Cl)c2C)cc1Br 95916354 ONDXHWOLKFROHY-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB C[C@H](c1ccccc1)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1 97325335 DZTBXRHQWZSPLH-OAHLLOKOSA-N 316.466 4.660 0 40 DJAB CC[C@H](NC(=O)c1ccc(OC)c(Cl)c1)c1ccccc1C 223045573 USGLCYGUURPAMW-INIZCTEOSA-N 317.816 4.538 0 40 DJAB Cc1cccc2cc(C(=O)N[C@H](C)c3ccc(Cl)cc3)oc12 226044506 QFJHLEDSQIVMPW-GFCCVEGCSA-N 313.784 4.886 0 40 DJAB COc1ccccc1-c1ccc([C@H](C)NCc2ccccn2)cc1 390833464 HZSLTQQOYXVLCJ-INIZCTEOSA-N 318.420 4.608 0 40 DJAB O=C1c2ccccc2N[C@H](c2cccc(F)c2)N1c1ccccc1 104476 DTFBWDCLNXVFQN-IBGZPJMESA-N 318.351 4.597 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)cc1 364829 XWHFQKIPYFGFOR-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CCCCN1C(=O)S/C(=C\c2ccc(C(C)C)cc2)C1=O 5552443 GXFFRZHHTSDFMN-PTNGSMBKSA-N 303.427 4.646 0 40 DJAB CCc1ccc(NCc2cc(=O)oc3cc(CC)ccc23)cc1 7240327 WWYHTWFHWWYUIE-UHFFFAOYSA-N 307.393 4.530 0 40 DJAB CCc1ccccc1Oc1nc2cc(C)nn2c2ccccc12 7737800 KMICRKXDSGOILX-UHFFFAOYSA-N 303.365 4.546 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)c1 14268963 JEHAKFZRLAPYJO-INIZCTEOSA-N 308.425 4.626 0 40 DJAB Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)cc1C 14396775 SEERQMNSZIDCMJ-UHFFFAOYSA-N 308.425 4.546 0 40 DJAB O=C(Nc1cccc2c1CCCC2)C12CC3CC(CC(C3)C1)C2 16430881 AQWACHHTRCYXRW-UHFFFAOYSA-N 309.453 4.720 0 40 DJAB CC(C)c1ccc(S[C@@H](C)C(=O)NCc2cccs2)cc1 27684342 KZNUOFYQFRAPBP-ZDUSSCGKSA-N 319.495 4.669 0 40 DJAB Cc1nc(C)c(C(=O)Nc2ccc(Nc3ccccc3)cc2)s1 32843952 PGJQRUCRFHMMKA-UHFFFAOYSA-N 323.421 4.756 0 40 DJAB COc1c(C)cc(C(=O)c2cc(Cl)cc(Cl)c2)cc1C 43210145 ZQQTZICJFIRZLN-UHFFFAOYSA-N 309.192 4.850 0 40 DJAB CCCCOc1ccc(C2=NC3(CCCCC3)N=C2S)cc1 67172363 AZMVGNMTSHDYOG-UHFFFAOYSA-N 316.470 4.657 0 40 DJAB CC(C)c1ccc2nccc(Nc3ccccc3C(=O)O)c2c1 78401448 BHNVCAWUUMCMOV-UHFFFAOYSA-N 306.365 4.800 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)c1ccnc2ccccc12 83296969 DHJNHDVFCODJFF-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB Cc1c(Cl)cccc1C(=O)c1ccc(Br)cc1 95916330 VVAOMLSFKYFDCH-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB C[C@H](Cc1cccc2ccccc12)C(=O)NCC1=CCCCC1 224940899 PKLMUUPBSFVQBI-MRXNPFEDSA-N 307.437 4.635 0 40 DJAB CC/C=C/C[C@H](O)/C=C/C=C/C/C=C/C/C=C\CCCC(=O)O 256080149 WLKCSMCLEKGITB-GUDQWDHKSA-N 318.457 4.964 0 40 DJAB O=C(c1ccc(-c2ccccc2)c(F)c1)C(F)(F)C(F)(F)F 575242660 DIPOBQXDXRUOAL-UHFFFAOYSA-N 318.216 4.873 0 40 DJAB Cc1ccccc1NC(=O)N[C@H](C)Cc1csc2ccccc12 575620776 LZQBDTZXYKYZPM-CQSZACIVSA-N 324.449 4.962 0 40 DJAB C[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)cc2Cl)CC(C)(C)C1 35995 YHYOZFKTRSUULA-ZYHUDNBSSA-N 314.256 4.938 0 40 DJAB CCc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 101152 DRZYAHVRNYUSNT-UHFFFAOYSA-N 311.425 4.564 0 40 DJAB CC(C)OC(=O)N[C@@H]1c2ccccc2CSc2ccccc21 347592 YDIWRWPZLZRROJ-QGZVFWFLSA-N 313.422 4.516 0 40 DJAB Cc1ccc(Nc2c(-c3ccc(C)cc3)nc3ncccn23)cc1 428790 DPGJEGCGLXBGRK-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB Cc1n[nH]c(C)c1CCCCOc1ccc(C(C)(C)C)cc1 2502346 XKKOWPKVVXMILY-UHFFFAOYSA-N 300.446 4.726 0 40 DJAB COc1ccc(CCC(=O)c2ccc(Cl)c(Cl)c2)cc1 2516582 OPHGFDYASFQHND-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 2534655 JZIFGGOACFQCIL-CMDGGOBGSA-N 319.326 4.974 0 40 DJAB S=c1nnc(-c2ccccc2)c(Nc2ccccc2Cl)[nH]1 3846917 BEQFCSSGEYMRGU-UHFFFAOYSA-N 314.801 4.598 0 40 DJAB O=C(CSc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1 4108460 REDVBYJRFHGOIJ-UHFFFAOYSA-N 316.813 4.552 0 40 DJAB CCCCC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1 9252417 IRFKFZNSGXXVKZ-UHFFFAOYSA-N 324.449 4.770 0 40 DJAB CSc1cccc(NC(=O)CCc2ccc(Cl)cc2)c1 10405094 CGGNKHZCZDYDLE-UHFFFAOYSA-N 305.830 4.633 0 40 DJAB CCSc1ccccc1NC(=O)[C@@H](C)Sc1ccccc1 20487588 DNKMNJDGTBNJPG-CYBMUJFWSA-N 317.479 4.918 0 40 DJAB Cc1cccc(C)c1NC(=O)c1cccnc1NC1CCCCC1 22073122 BDGAACMUMNHVNH-UHFFFAOYSA-N 323.440 4.695 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1cc(Cl)sc1Cl 22395344 BZAALQCWVFKPEW-UHFFFAOYSA-N 304.173 4.755 0 40 DJAB Fc1ccccc1-c1cc(C(F)(F)F)cnc1OC(F)F 47206622 RPTYMYXUTHXIQX-UHFFFAOYSA-N 307.193 4.508 0 40 DJAB CN(C(=O)c1ccc(Cl)cc1)[C@H](c1ccc(F)cc1)C1CC1 76018744 LNORYFZMCQUNRJ-KRWDZBQOSA-N 317.791 4.702 0 40 DJAB Cc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)c(Cl)c1 225001032 ACVZKFPLBAEYBQ-AWEZNQCLSA-N 301.817 4.756 0 40 DJAB CCCOc1ccc(/C=C2/Sc3ccccc3NC2=O)cc1 409093976 CBSDXBGDDXHDOS-SFQUDFHCSA-N 311.406 4.561 0 40 DJAB Cc1ccc(-c2nc(N3CCC[C@@H](C)C3)c3ccccc3n2)cc1 80956 LJZSJQRATDDPHQ-MRXNPFEDSA-N 317.436 4.842 0 40 DJAB O=C(O)c1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1 2555655 YOECNFWZJQETQQ-UHFFFAOYSA-N 315.781 4.829 0 40 DJAB Cc1ccc(NC(=S)N2CCS[C@H]2c2cccs2)cc1 2727724 MKXABSSLTCDCIT-AWEZNQCLSA-N 320.508 4.501 0 40 DJAB c1ccc(CCNc2ncnc3sc4c(c23)CCCCC4)cc1 3243106 KCYVYUSJDMJGKR-UHFFFAOYSA-N 323.465 4.615 0 40 DJAB Cc1ccc(Sc2ncnc3sc4c(c23)CCC4)cc1C 3326016 FCIVPWXIAYFZDM-UHFFFAOYSA-N 312.463 4.948 0 40 DJAB CC(C)(C)c1cc(S)n2ncc(-c3ccccc3Cl)c2n1 8557083 NUOBACTUUYFGIM-UHFFFAOYSA-N 317.845 4.636 0 40 DJAB Clc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1Cl 16384729 JWPYYAREDLSIGP-UHFFFAOYSA-N 310.268 4.908 0 40 DJAB Brc1ccc(C2=NN=C3CCCC[C@@H]3CC2)cc1 20744702 BRAMBBBXSOSYJK-LLVKDONJSA-N 305.219 4.578 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(Cl)cc1 22528207 PJUKEPSRHZSMCJ-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(Cl)cc1C 22533320 OVHYAEKIPIAWPV-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2cccc3ccccc23)c1C 22533413 XEBZYODLZXYRFC-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CCCOC(=O)c1cc(-c2ccccc2)cc(Cl)c1OC 57339891 VNPVUVMLECVWTP-UHFFFAOYSA-N 304.773 4.582 0 40 DJAB Cc1ccc2nc(C)c(C(=O)N3CCC[C@H]3C3CCCC3)cc2c1 58017415 DLSPZKVURSVTLB-FQEVSTJZSA-N 322.452 4.646 0 40 DJAB Cc1ccc2c(c1)C1(CC2)CCN(Cc2ccc(F)cc2)CC1 96079387 YFRWMVDIALVNIR-UHFFFAOYSA-N 309.428 4.614 0 40 DJAB CCSc1ccccc1NC(=S)Nc1ccc(F)cc1 225459123 ZPAJNZQDKLEUOM-UHFFFAOYSA-N 306.431 4.747 0 40 DJAB O=C(NCc1ccc(-c2ccco2)o1)Nc1ccccc1Cl 675008425 XWKWYPNWDRKEBW-UHFFFAOYSA-N 316.744 4.515 0 40 DJAB Cc1cccc(NC(=O)C[C@H](c2ccc(F)cc2)c2ccco2)c1 521141 NMLXJMKFGIIHCG-GOSISDBHSA-N 323.367 4.888 0 40 DJAB CCc1nc2ccccc2c(NC(=O)/C=C/c2ccccc2)c1C 980157 JZCMPYISYSAMDF-BUHFOSPRSA-N 316.404 4.758 0 40 DJAB Cc1ccc(C(=O)Nc2nc3ccc(F)cc3s2)c(Cl)c1 1314005 LQOMOQICBFYSQI-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB c1ccc(-c2nc(N3CCCC3)c3oc4ccccc4c3n2)cc1 5419072 FLOHCIQFEMVTEB-UHFFFAOYSA-N 315.376 4.643 0 40 DJAB Cc1ccccc1CSc1nnc2c(Cl)cc(Cl)cn12 6099488 TXQUYNRSFMSUPH-UHFFFAOYSA-N 324.236 4.637 0 40 DJAB Cc1cc(C)c(NC(=O)COc2c(C)cc(C)cc2C)c(C)c1 6151924 GTRTZDCHGGGLMG-UHFFFAOYSA-N 311.425 4.555 0 40 DJAB Cc1ccc2c(CNC3CCCCCCC3)cc(=O)oc2c1C 6553114 YYEIQCKZUNFGLB-UHFFFAOYSA-N 313.441 4.612 0 40 DJAB CCCCC(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 10691844 KIHLWBQUZWHCTM-SFHVURJKSA-N 320.436 4.606 0 40 DJAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)cc1 20462441 DOBBYNMVSCMBDA-ZDUSSCGKSA-N 317.816 4.869 0 40 DJAB CC(C)(C)c1ccc(-c2noc(-c3ccc(Cl)nc3)n2)cc1 22120357 HLPNTANZFGFWCZ-UHFFFAOYSA-N 313.788 4.750 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1Cl 30757329 YFQQLRYETNSIPS-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB CSc1ccc(Oc2ccc(Br)cc2C=O)cc1 33414765 PIVMTZFMZCZUIY-UHFFFAOYSA-N 323.211 4.776 0 40 DJAB Cc1cc(Cl)ccc1-c1ccc(C(=O)N2CCCC[C@H]2C)o1 45954207 KFHGIAVKTOIKFV-CYBMUJFWSA-N 317.816 4.923 0 40 DJAB Cc1c(F)cccc1NC(=O)Nc1cccc(Br)c1 51354389 PBGLMXWGJFYNLF-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB C[C@H](NC(=O)c1ccccc1-c1ccccc1)c1cccc(F)c1 69587423 QBVJMPMYOUMAEF-HNNXBMFYSA-N 319.379 4.984 0 40 DJAB CCCCN(CCCC)CC(=O)Nc1c(C)cc(C)cc1Cl 72314819 DBCCNFJTKPEOEN-UHFFFAOYSA-N 324.896 4.798 0 40 DJAB CC(C)[C@@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 104043872 CUAPOKOMVLIWIW-WHZJULEDSA-N 314.469 4.635 0 40 DJAB CCCCC/C=C\[C@H](O)/C=C\CCCCCCCC(=O)OC 136807228 UGELGICNLMQZDX-CVEPACFWSA-N 310.478 4.944 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)NC1CCCCCCC1 222990798 IWFRYMDXGYIDRY-IBGZPJMESA-N 317.473 4.690 0 40 DJAB CCC1(CC)C[C@@H](NC(=O)c2cccc(C)c2)c2ccccc2O1 223733680 SQHIOIINEKZOLX-GOSISDBHSA-N 323.436 4.807 0 40 DJAB CCCCn1c(C)c(CNCCC)c2cc(OCC)ccc21 223766304 RHVFQZJHFRDITE-UHFFFAOYSA-N 302.462 4.648 0 40 DJAB CC(C)C(NC(=S)Nc1cccc(C(F)(F)F)c1)C(C)C 225326365 KPJNIKKBVHAAJF-UHFFFAOYSA-N 318.408 4.672 0 40 DJAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OC2CCCC2)cc1 225617680 MIZKWNVRPGAXDB-IBGZPJMESA-N 319.445 4.542 0 40 DJAB CCCCc1ccc(NC(=O)c2conc2-c2ccccc2)cc1 225872284 FDTDRJQBIMXQOY-UHFFFAOYSA-N 320.392 4.937 0 40 DJAB Cc1cccc(OCc2ccc(C(=O)Oc3ccccc3)cc2)c1 409173015 KLFYPJKWFVGZBS-UHFFFAOYSA-N 318.372 4.793 0 40 DJAB Cc1cc(Cl)cc(Cl)c1NC(=S)N1CCCCCC1 575442417 KOADYDGOALHIPE-UHFFFAOYSA-N 317.285 4.875 0 40 DJAB CC(C)C[C@H](N)COc1ccccc1Oc1ccc(Cl)cc1 585263992 WGDOKRQTUTWBPC-HNNXBMFYSA-N 319.832 4.885 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1 579316 UWQHAZSOXDQGFV-UHFFFAOYSA-N 302.377 4.991 0 40 DJAB CCC(CC)C(=O)O[C@H](C)COc1ccc([C@H](C)CC)cc1 1583849 FIFWFKIGYOLAOC-HUUCEWRRSA-N 306.446 4.947 0 40 DJAB Oc1ccc(C2(c3ccc(O)cc3)C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1 4284451 WWCSTJWKTAXUGJ-MSPZUWAUSA-N 320.432 4.840 0 40 DJAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 5673478 JNQFYRKEXDMICT-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB CC[C@H](Oc1ccccc1)C(=O)Nc1c(Cl)cccc1Cl 6048886 KRUCTVYBBWXSMB-AWEZNQCLSA-N 324.207 4.790 0 40 DJAB CN(Cc1cccs1)C(=O)c1cccc(Oc2ccccc2)c1 6946406 UOUFXOBMLAZCOD-UHFFFAOYSA-N 323.417 4.813 0 40 DJAB CC[C@H](C)[C@@H](C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1 7968775 RTYCVNKZHOLNPH-IFXJQAMLSA-N 309.409 4.658 0 40 DJAB CC[C@@H](C)NCc1cccc(OCc2ccc(Cl)cc2)c1 8326016 ZOWNUSIXRUPFKQ-CQSZACIVSA-N 303.833 4.807 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1cc(F)ccc1F 22561167 YGUOZKUFVIUFKQ-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(C2CC2)on1 25462461 VFOZQHJMNWEIDB-UHFFFAOYSA-N 320.348 4.597 0 40 DJAB CC(C)Cc1nn2cc(-c3ccc4c(c3)CCCC4)nc2s1 27644565 BANIVHYGJVVRCH-UHFFFAOYSA-N 311.454 4.535 0 40 DJAB Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)N1CCCCC1 36646408 ZHXNHKIYADIXEN-UHFFFAOYSA-N 303.789 4.535 0 40 DJAB CN(C)C(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 48430623 FTSLURKEFMFKNX-UHFFFAOYSA-N 308.617 4.563 0 40 DJAB CN(Cc1ccccc1)Cn1c(=S)sc2ccccc21 58583690 GKGNFTFFWLJCEC-UHFFFAOYSA-N 300.452 4.522 0 40 DJAB Cc1cc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)on1 71195157 ANQDMMIZQBHPQJ-UHFFFAOYSA-N 319.339 4.642 0 40 DJAB Cc1nc(NCc2ccoc2)c2c(-c3ccccc3)csc2n1 95356829 WFWOOHHJESXIDI-UHFFFAOYSA-N 321.405 4.872 0 40 DJAB CC(C)c1ccccc1O[C@@H](Cc1ccccc1Cl)C(=O)O 225056491 MLBYGQWJZYPXFO-KRWDZBQOSA-N 318.800 4.538 0 40 DJAB CCOc1ccc2nc(C)cc(Nc3ccc(N(C)C)cc3)c2c1 71875 KDWYQXRDCTWRIT-UHFFFAOYSA-N 321.424 4.752 0 40 DJAB C[C@H]1CCCCN1c1nc(-c2ccccc2)nc2ccccc12 120309 FRDOZXJKZOQPCX-HNNXBMFYSA-N 303.409 4.676 0 40 DJAB CC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccccc1 205359 DLWKIQRVHKOBTQ-UHFFFAOYSA-N 303.471 4.699 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C 4098874 POWBIOMTXFDIOP-SYBPFIFISA-N 317.517 4.562 0 40 DJAB biogenic,in-vitro CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(F)cc1 4158948 LSOHKDXCUAVCFZ-UHFFFAOYSA-N 308.352 4.591 0 40 DJAB COc1ccc(CN(C)c2cc(C)c3cc(C)cc(C)c3n2)cc1 7007799 CPVGIVDQUWLVSL-UHFFFAOYSA-N 320.436 4.805 0 40 DJAB CSc1ccc([C@@H]2Nc3ccccc3-c3cc(C)nn32)cc1 13123882 GKXYBUHUMGKAQY-GOSISDBHSA-N 307.422 4.553 0 40 DJAB C[C@H]1CCC[C@@H](C)N1C(=S)Nc1ccc(Cl)cc1Cl 13826746 UKSINYDEJJJIEL-AOOOYVTPSA-N 317.285 4.953 0 40 DJAB Cn1c(-c2ccc(Cl)cc2)cs/c1=N\Cc1ccccc1 16711550 MYLBOFUDMSHXAH-ZPHPHTNESA-N 314.841 4.508 0 40 DJAB CCC(CC)[C@H](NCc1cccc2c1OCO2)c1ccccc1 58154674 PAJBMYLEWUMIAC-IBGZPJMESA-N 311.425 4.682 0 40 DJAB Cc1c(CC(C)C)c(=O)oc2cc(OCc3ccccc3)ccc12 69960 SCRUHSKBHQRWRP-UHFFFAOYSA-N 322.404 4.879 0 40 DJAB biogenic Cc1ccc(O[C@@H](C)C(=O)Nc2cccc3ccccc23)c(C)c1 364924 FALZSCNPRVOVBB-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CCOc1ccc(-c2cn(-c3ccc(C)cc3)c(=S)[nH]2)cc1 424432 IGDHRUCSAQEPQW-UHFFFAOYSA-N 310.422 4.909 0 40 DJAB C[C@@H](NC(=O)[C@@H](c1ccccc1)C1CCCC1)c1ccccc1 1018269 RNOKLMGWSZNXNL-UZLBHIALSA-N 307.437 4.838 0 40 DJAB CCn1nc(C)c2c(C(F)F)cc(-c3ccc(C)s3)nc21 2732310 CGRPLBBKPDTSSC-UHFFFAOYSA-N 307.369 4.734 0 40 DJAB O=C1Nc2ccccc2/C1=C/c1ccc(-c2ccc(F)cc2)o1 3304009 SCPRJUNRSOSGLU-WJDWOHSUSA-N 305.308 4.578 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)c1cccc(C(F)(F)F)c1 3565823 OZHXOQCRNFYDMO-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB Cc1ccc(CSc2ncnc3c2oc2ccccc23)cc1 4106823 YJIMRQYNSJBVEG-UHFFFAOYSA-N 306.390 4.977 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(Cl)ccc2F)cc1F 7376856 GHNXMFTUWMUBOQ-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB S=C(NCc1ccccc1)Nc1ccc(-c2ccccc2)cc1 7526162 RJOCGEVAWLDEMY-UHFFFAOYSA-N 318.445 4.840 0 40 DJAB COc1ccccc1N[C@@H](C)CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C 12657956 NWPFUGLRWBMGIL-DOXZYTNZSA-N 315.457 4.693 0 40 DJAB CN(Cc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Cl)cc1 30751256 JIFUEGLOBSEZCT-IZZDOVSWSA-N 320.219 4.665 0 40 DJAB CC(=O)Nc1ccc(Nc2cc(C)c3cc(C)cc(C)c3n2)cc1 41127852 KNEYSXWEOWURQH-UHFFFAOYSA-N 319.408 4.862 0 40 DJAB Cc1ccc2nc(-c3cc(Br)ccc3N)sc2c1 45923416 QLILQCKXPZQVNK-UHFFFAOYSA-N 319.227 4.616 0 40 DJAB FC(F)(F)c1cc(Br)nc2c(Cl)cccc12 75895782 AEXWJUCJFPLPBQ-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB O=C(Nc1ccccc1CCC(F)(F)F)[C@H]1C[C@@H]1c1ccco1 96462313 NMFSGHPFHAVVAE-STQMWFEESA-N 323.314 4.517 0 40 DJAB CC[C@@H](N[C@H](C)c1ccc(SC)c(OC)c1)c1ccncc1 97017089 PFEMNITWXBJBMZ-CZUORRHYSA-N 316.470 4.614 0 40 DJAB CCc1cc(Br)cc(C)c1NC(=O)c1cccs1 226097054 FOHMCOVKRMBHAK-UHFFFAOYSA-N 324.243 4.634 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(F)c(F)c1 243266 LPVVJTOHUXYGNJ-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCOc1cc(CNc2ccccc2C)cc(Cl)c1OC 479282 PSGPIXAKLRIXNQ-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB Cc1ccc(SCCC(=O)Nc2ccccc2Cl)cc1 563227 HTPQKWNVTHPRQS-UHFFFAOYSA-N 305.830 4.769 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 579328 LIUTTXVPJZKGDO-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB CCCOC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1800736 NUJUKWGMLMTXOO-UHFFFAOYSA-N 317.772 4.530 0 40 DJAB CC(C)(C)Nc1nc(-c2cccc(Br)c2)cs1 3437921 XBDRTPPDRJALSF-UHFFFAOYSA-N 311.248 4.783 0 40 DJAB COc1cc(SC)ccc1C(=O)Nc1c(C)cc(C)cc1C 4520434 MMQVPPVAYDJALV-UHFFFAOYSA-N 315.438 4.595 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1Cl 7676301 NNVWHOZYNXCBKS-NSHDSACASA-N 322.836 4.835 0 40 DJAB Brc1cccc(-c2csc(-c3ccccn3)n2)c1 7845339 SSWXZKJYKPZNOA-UHFFFAOYSA-N 317.211 4.635 0 40 DJAB CCCC(CCC)C(=O)Nc1ccc(Br)cc1F 8714234 YDWUXNYFEFDCJQ-UHFFFAOYSA-N 316.214 4.743 0 40 DJAB Cc1ccc(Cl)cc1Nc1ccc(Br)cc1C=O 8732609 HMOFNHLRMSBLEL-UHFFFAOYSA-N 324.605 4.967 0 40 DJAB CC[C@@H]1CCCCN1C(=O)c1cc2cc(Cl)ccc2nc1C 25949415 CVXHRWNQFZBBRD-OAHLLOKOSA-N 316.832 4.601 0 40 DJAB Cc1cc(C)c(NCc2nc(-c3cccs3)no2)c(Cl)c1 26219377 IRFFQYILIAZQOW-UHFFFAOYSA-N 319.817 4.680 0 40 DJAB COc1ccc(CNc2ccc(C)cc2C)cc1Br 35038526 MDLFKBQHWQDGBP-UHFFFAOYSA-N 320.230 4.687 0 40 DJAB O=C(O)c1ccc2c(c1)[C@H]1[C@H]([C@@H]3CC[C@@H]1C3)[C@H](c1ccccc1)N2 101264062 PEIGAFLQZLAFNK-AHNZJHFUSA-N 319.404 4.681 0 40 DJAB CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@](C)(O)C[C@@]4(C)CC[C@@H]32)C1 118934726 ATOJYLFXZWAWCW-RQMSYUQLSA-N 318.501 4.715 0 40 DJAB CN(C)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1 219393266 KLFHIKWIBKSIAB-UHFFFAOYSA-N 316.448 4.959 0 40 DJAB CC[C@@H](NC(=O)CCc1ccc(C)c(C)c1)c1ccc(C)cc1 225131775 SFNWADBMGSGZDQ-HXUWFJFHSA-N 309.453 4.812 0 40 DJAB CCCOC(=O)c1ccc(Nc2cc(Cl)ccc2C)c(N)c1 225426383 NQDHFRARHMZOPA-UHFFFAOYSA-N 318.804 4.541 0 40 DJAB Cc1ccc2oc(-c3cc(-n4cccc4)cc(C)c3O)nc2c1 226281719 BOGIIHQCIJHJCC-UHFFFAOYSA-N 304.349 4.608 0 40 DJAB O=C(CCC1CCCC1)Nc1ccc(C(=O)c2ccccc2)cc1 364474 LMBIKVNZDDYUHR-UHFFFAOYSA-N 321.420 4.827 0 40 DJAB Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 509889 WVEZZMMWJAYZCN-UHFFFAOYSA-N 316.339 4.575 0 40 DJAB Cc1nc(Nc2cccc(F)c2)c2c3c(sc2n1)CCCC3 520281 IDZMLBKSQPWHHJ-UHFFFAOYSA-N 313.401 4.761 0 40 DJAB Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@H](C)C(=O)[C@@H]2C)cc1 2338362 ORKDRKWSOGIHNW-OBMJPTGESA-N 307.437 4.530 0 40 DJAB Cc1sc2ncnc(NCc3cccc(Cl)c3)c2c1C 3300553 PQVPFJRQWZFGHZ-UHFFFAOYSA-N 303.818 4.574 0 40 DJAB COC(=O)c1cccc(CSc2ccc3ccccc3c2)c1 3358019 VPODPBQZLFGNBY-UHFFFAOYSA-N 308.402 4.919 0 40 DJAB CCn1cc(NC(=O)N[C@H](C)c2ccccc2)c2ccccc21 5266061 CWEAXIMBIHJFSL-CQSZACIVSA-N 307.397 4.544 0 40 DJAB O=C1C[C@@H](c2cccc(F)c2F)c2ccc3ccccc3c2N1 6820145 NAULBHAHLNWNRQ-HNNXBMFYSA-N 309.315 4.592 0 40 DJAB COc1ccc(OC)c(-c2csc(-c3ccc(C)cc3)n2)c1 7643352 IEJBPRQUUKUWOB-UHFFFAOYSA-N 311.406 4.803 0 40 DJAB Cc1cccc(N(CC(=O)c2ccccc2)C2=NCCCCC2)c1 8414602 HOWUINUEXIXPHZ-UHFFFAOYSA-N 320.436 4.657 0 40 DJAB CSc1cccc2sc(NC(=O)C3CCCCC3)nc12 10187268 CVGNOJXDDVLOPK-UHFFFAOYSA-N 306.456 4.537 0 40 DJAB CCOCCOc1ccccc1CNc1ccccc1C(C)C 19738330 WGDWPRJGNNZURT-UHFFFAOYSA-N 313.441 4.837 0 40 DJAB O=C(c1cccc(Cl)c1Cl)N1CCC[C@@H]1c1ccccc1 32883765 UWMWPXJDHBUHHO-OAHLLOKOSA-N 320.219 4.971 0 40 DJAB Cc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 44846032 KDJRIUZBVLBQPB-AIGDTVQASA-N 307.437 4.912 0 40 DJAB CCc1ccccc1NC(=S)Nc1ccc(F)cc1Cl 71761705 NRTCXUSHLOWVKW-UHFFFAOYSA-N 308.809 4.850 0 40 DJAB COc1ccc(CCC(=O)c2c(Cl)cccc2Cl)cc1 85651858 DHEXAXUCYZKCQO-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1ccc(CO)c(OCc2ccc(Cl)c(Cl)c2)c1C 95095212 WBGSGBRSKNFRJP-UHFFFAOYSA-N 311.208 4.682 0 40 DJAB CC[C@@H](NC(=O)/C=C/c1ccc(C)cc1)c1ccc(OC)c(C)c1 222957482 IQBXGJOHBMJVHU-YFPIXMDGSA-N 323.436 4.593 0 40 DJAB COc1ccc2oc(C(=O)c3ccc(Cl)cc3)c(C)c2c1 1385028 UERPSAPRJVFXDR-UHFFFAOYSA-N 300.741 4.634 0 40 DJAB O=C1Nc2ccccc2S/C1=C\c1ccccc1C(F)(F)F 1561013 MPOYICXOCNFHJL-ZROIWOOFSA-N 321.323 4.791 0 40 DJAB Cc1cc(OC(=O)c2ccc(OC(F)F)cc2)cc(C(C)C)c1 3340879 VOLVXDXAEJTPAU-UHFFFAOYSA-N 320.335 4.939 0 40 DJAB O=C(Cc1ccc(Cl)cc1)Oc1cccc(Cl)c1Cl 3361695 ZESFRUJVVBBMAR-UHFFFAOYSA-N 315.583 4.795 0 40 DJAB OC(c1ccccc1)(c1ccccc1)c1nccc2ccccc12 4522334 RWUBNIRCKNOULT-UHFFFAOYSA-N 311.384 4.519 0 40 DJAB Brc1cccc(NC2C3CC4CC(C3)CC2C4)c1 4663608 GTZSYEROEAOWQS-UHFFFAOYSA-N 306.247 4.686 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1csc(-c2ccsc2)n1 7944688 FVOKIQMEQCCWNS-UHFFFAOYSA-N 320.826 4.777 0 40 DJAB CC(C)c1cccc(NC(=O)CCC(=O)c2ccc(F)cc2)c1 8157859 SEQHLZGIUVNNLG-UHFFFAOYSA-N 313.372 4.551 0 40 DJAB CC[C@@H](C)NCc1cc(Cl)ccc1OCc1ccccc1F 8325946 CMCBSRZFNMOMNG-CYBMUJFWSA-N 321.823 4.946 0 40 DJAB CCc1ccc(CN(Cc2cccnc2)Cc2cccs2)cc1 13569081 NVBINWOPFPZZED-UHFFFAOYSA-N 322.477 4.908 0 40 DJAB C/C=C/c1ccc(O[C@@H](C)c2nc3ccccc3[nH]2)c(OC)c1 21658894 YIRDRBWMTHCFKI-LVDDQXARSA-N 308.381 4.745 0 40 DJAB biogenic Clc1ccc(Cc2nnc(SCc3ccccc3)o2)cc1 33601004 VZMUZHMPNBUITG-UHFFFAOYSA-N 316.813 4.606 0 40 DJAB O=C(O)/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2Cl)o1 44214352 WGJTVYWGMSKEEP-ZZXKWVIFSA-N 316.662 4.717 0 40 DJAB O=Cc1ccc(-c2cc(Cl)c(Br)c(Cl)c2)o1 70461229 TWQJNSIRTOILPE-UHFFFAOYSA-N 319.969 4.828 0 40 DJAB CCOc1ccc(N/C(C)=C\C(=S)Nc2ccccc2)cc1 100247334 ZNDBIXVFJULJLH-YPKPFQOOSA-N 312.438 4.841 0 40 DJAB O=C(Nc1cccnc1Cl)c1c(Cl)sc2ccccc12 160402 BLVILLJBOVNLCB-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB O=Cc1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1 345569 CRCWOADOYFBGAH-UHFFFAOYSA-N 319.076 4.540 0 40 DJAB Brc1cc(Br)c(-c2ccccc2)s1 480723 KCGLFMLIVPCPPC-UHFFFAOYSA-N 318.033 4.940 0 40 DJAB CCOC(=O)c1cnc2c(C)cccc2c1Nc1ccccc1C 949544 SSGGTSLASBOSBZ-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB Fc1ccc(CSc2nnc(/C=C/c3ccccc3)o2)cc1 5870262 ASQYOAWIYKYKQI-DHZHZOJOSA-N 312.369 4.671 0 40 DJAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 7053117 GZAVJGFPKCZIMD-AWEZNQCLSA-N 317.454 4.618 0 40 DJAB Cc1ccc(NC(=O)[C@@H]2Cc3ccc(C)cc3S2)c(Cl)c1 11328217 AEGFITBNDKUEIB-INIZCTEOSA-N 317.841 4.612 0 40 DJAB c1csc(-c2noc(CNc3ccc4ccccc4c3)n2)c1 12556244 DWSHWHNGEWYVIU-UHFFFAOYSA-N 307.378 4.563 0 40 DJAB CCOc1ccc2nc(Cl)c(CNC3CCCCC3)cc2c1 13535378 ZLIZLFKRZXVHFV-UHFFFAOYSA-N 318.848 4.709 0 40 DJAB CC(C)c1cc(C(=O)N[C@H](C)c2ccccc2)c2ccccc2n1 14634179 RFIOVTJPOBVYEP-OAHLLOKOSA-N 318.420 4.849 0 40 DJAB Cc1ccc(S[C@H](C)C(=O)N[C@H](C)c2ccc(C)cc2)cc1 22526706 ILVCGOOPZTWQBM-HZPDHXFCSA-N 313.466 4.661 0 40 DJAB c1ccc(CCOCCCN2CCC[C@H]2c2ccsc2)cc1 58356708 GHQDUPVUXVQIIF-IBGZPJMESA-N 315.482 4.534 0 40 DJAB C[C@H]1CSC(S[C@@H](C)c2ccc(OC(F)F)cc2)=N1 89523429 NXDIYTKYIHESHN-IUCAKERBSA-N 303.399 4.574 0 40 DJAB Cc1nnc(-c2cccc(NCc3cc4cc(F)ccc4o3)c2)o1 95429207 GPNPKSKCOLKQJZ-UHFFFAOYSA-N 323.327 4.542 0 40 DJAB CCCC(=O)Nc1cccc(NCCc2ccc(C)cc2)c1C 95454347 KJTGBDVHGLGYCF-UHFFFAOYSA-N 310.441 4.697 0 40 DJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc2ccccc2c1 364677 PYNBYEKYFFWVRK-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB c1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1 546897 JBNQXHYEUTXOCA-UHFFFAOYSA-N 316.364 4.579 0 40 DJAB CCN(CC)CCC(=O)c1ccc(Oc2ccc(F)cc2)cc1 1649608 OCEZMTQNMCZATA-UHFFFAOYSA-N 315.388 4.533 0 40 DJAB COc1ccc(C2=C(C)c3ccc(OC)cc3OC2(C)C)cc1 1723555 PNVONQDZKVXBHJ-UHFFFAOYSA-N 310.393 4.806 0 40 DJAB biogenic,in-vitro O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F 2658286 WGBJIVBNERDGJH-UHFFFAOYSA-N 309.315 4.884 0 40 DJAB O=C(OCc1nc2ccccc2s1)c1cccc2ccccc12 3202644 DJFUFUXVYFXOAN-UHFFFAOYSA-N 319.385 4.807 0 40 DJAB COc1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1OC 7845439 VTAMTZFEFHXDMX-UHFFFAOYSA-N 315.369 4.633 0 40 DJAB CCCCN(CC)Cc1c(C)nc2ccc(Cl)cc2c1O 8700886 LOKNTKRLDJOAIV-UHFFFAOYSA-N 306.837 4.524 0 40 DJAB O=C(O)[C@@H](Sc1cc(Cl)ccc1Cl)c1ccccc1 11892225 IEHILMPEHGMAEC-ZDUSSCGKSA-N 313.205 4.911 0 40 DJAB Oc1nc(SCc2ccccc2)nc2c1sc1ccccc12 15987521 IOADGBPTDRSNRW-UHFFFAOYSA-N 324.430 4.842 0 40 DJAB Fc1ccccc1COc1cccc2ccc(N3CCCC3)nc12 17177725 BIDIUTFIILLRTR-UHFFFAOYSA-N 322.383 4.553 0 40 DJAB Cc1cc(C)cc(CSCC(=O)NC2CCCCCCC2)c1 20242070 DDWSQPIXYPSCNL-UHFFFAOYSA-N 319.514 4.766 0 40 DJAB Cc1ccc(-c2cccc(Nc3nc(C(=O)O)cs3)c2)cc1 27913799 DFRNZVVHBIYKKE-UHFFFAOYSA-N 310.378 4.560 0 40 DJAB CCN1CCO[C@@](CC)(c2cc(Cl)cc(Cl)c2Cl)C1 31772630 ZPLZIUQSZVHGRN-CQSZACIVSA-N 322.663 4.604 0 40 DJAB Cc1nc(S[C@@H](C)c2nc(C(C)C)no2)n(CC(C)C)c1C 48325864 NREUFQIXPDOAOH-ZDUSSCGKSA-N 322.478 4.516 0 40 DJAB COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 51355910 UUMBBUDQYYQMHX-UHFFFAOYSA-N 324.302 4.666 0 40 DJAB COc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1Cl 71761608 JDZIVFHPXGEFLV-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB c1ccc(CN2CCCC[C@H]2c2ccc(NC3CCC3)nc2)cc1 72213865 WZQOYIJZSBKROL-FQEVSTJZSA-N 321.468 4.773 0 40 DJAB Cc1cs/c(=N/c2ccccc2)n1Cc1ccc(Cl)cc1 105367598 GWFFSBSCJOXYBP-HTXNQAPBSA-N 314.841 4.792 0 40 DJAB COc1cccc2cc(C(=O)N[C@@H](C)c3cc(C)ccc3C)oc12 113942061 HIADEJAFDUFRIT-AWEZNQCLSA-N 323.392 4.549 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)CCc2ccccc2F)cc1C 223498034 JDFMPFUPWRWHRZ-MRXNPFEDSA-N 313.416 4.561 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 504561 UPYJDVFUKBQUJP-RMKNXTFCSA-N 306.192 4.954 0 40 DJAB CCOC(=O)CCCCCC(=O)c1cc(Cl)cc(Cl)c1 2378901 BDLMMNIQTSUBPP-UHFFFAOYSA-N 317.212 4.690 0 40 DJAB O=C(CCc1cccc(Cl)c1)c1ccc(Br)cc1 2517228 UFDAENUPQRIIDS-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB CCCCOCCCN(Cc1ccc(C)o1)Cc1ccc(C)o1 4699226 LMALMAAJJJXUNW-UHFFFAOYSA-N 319.445 4.698 0 40 DJAB CCc1ccc2occ(CC(=O)Nc3cccc(Cl)c3)c2c1 6809748 QJZOKSMVQNUNAT-UHFFFAOYSA-N 313.784 4.830 0 40 DJAB Cc1ccc(N[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1 7223254 HFNFADFOKMCEGR-LLVKDONJSA-N 323.223 4.741 0 40 DJAB CC(C)(C)c1ccccc1NC(=O)Cc1ccc(Cl)cc1 7264439 CPAVGVGAKWARQN-UHFFFAOYSA-N 301.817 4.819 0 40 DJAB O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1Cl 7814910 SEWJIKBRALADEA-UHFFFAOYSA-N 317.860 4.563 0 40 DJAB Cc1c2c(cc3c4c(c(=O)oc13)CCC4)C=CC1(CCCCC1)O2 9306134 HUTCPADGZPAEPK-UHFFFAOYSA-N 322.404 4.699 0 40 DJAB CCC(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1 9834745 JBNBEYZMOXTBPT-UHFFFAOYSA-N 320.464 4.949 0 40 DJAB Cc1ccccc1[C@@H](C)NC(=O)Cc1ccc2ccccc2c1 12865149 XKVVCTVVEOLXOX-MRXNPFEDSA-N 303.405 4.568 0 40 DJAB O=C(CNc1cccc2ccccc12)Nc1ccccc1Cl 15086263 MUEBQTDLWGECCM-UHFFFAOYSA-N 310.784 4.544 0 40 DJAB CCC(=O)Nc1ccc([C@@H](C)NCc2ccc(Cl)cc2)cc1 30640363 JDLHZAVSBWZARL-CYBMUJFWSA-N 316.832 4.539 0 40 DJAB CCCOC(=O)c1cccc(Nc2cc(C)nc3ccccc23)c1 41127790 FPMRFIPGLGZKHW-UHFFFAOYSA-N 320.392 4.854 0 40 DJAB Cc1ccc(CN(Cc2ncc(C(C)(C)C)o2)C(C)C)s1 60041951 NFCKRJJWCFUFPT-UHFFFAOYSA-N 306.475 4.753 0 40 DJAB COc1cccc(F)c1C(=O)c1ccc(Oc2ccccc2)cc1 95917302 ZJKJACBLXVGVGK-UHFFFAOYSA-N 322.335 4.858 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)C2CCC(C)CC2)c1 199716821 RDTAEAOJGOYQIK-UHFFFAOYSA-N 304.434 4.710 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@@H](C)SCc1ccccc1 223411875 TXRBTXHMDNBTLX-HZPDHXFCSA-N 307.503 4.641 0 40 DJAB Cc1cccc(C[C@H](Oc2cccc3ccccc23)C(=O)O)c1C 225023615 SQLHXGCQECLLGW-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB CCOc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)cc1 225533282 AYBUINQYZBWHFU-UHFFFAOYSA-N 323.436 4.926 0 40 DJAB Cc1oc(C(C)C)cc1C(=O)Nc1cnn(CCC(C)C)c1C 585082048 VQZLYDVEGYIEGA-UHFFFAOYSA-N 317.433 4.515 0 40 DJAB CCCOc1ccc(C)cc1-c1ccc(C(=O)O)c(C(C)C)n1 585265191 IDRGONMQJCIMHO-UHFFFAOYSA-N 313.397 4.667 0 40 DJAB O=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCCCC1 800878 LZANVFMLAICPLN-UHFFFAOYSA-N 324.207 4.880 0 40 DJAB O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1cccnc1 1516896 IYWIYIPNSFPZJJ-UHFFFAOYSA-N 308.768 4.654 0 40 DJAB O=C(COc1ccccc1)O[C@H]1CCCC[C@H]1C1CCCCC1 1596191 UTDIZJIMZCHASU-OALUTQOASA-N 316.441 4.748 0 40 DJAB Cc1cccc(NC(=O)Cc2cccc(C(F)(F)F)c2)c1C 3482191 UPVVNADIWMVHGU-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB COc1ccc(NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)cc1 6152219 XSBQKQVWXKOYIA-QGZVFWFLSA-N 317.816 4.727 0 40 DJAB O=C(Nc1ccncc1)c1ccccc1SCc1ccccc1 7367060 ZGXDOQWVZJHGQI-UHFFFAOYSA-N 320.417 4.626 0 40 DJAB Cc1nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccc2o1 12773329 NHBIGQZHEFJRFJ-UHFFFAOYSA-N 321.163 4.695 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(F)cc2F)c(C)c1 13931370 VEQGIPCKMSJRGT-GFCCVEGCSA-N 320.408 4.629 0 40 DJAB CN(C(=S)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1 16211430 IQPZWYYNACYICQ-UHFFFAOYSA-N 317.285 4.955 0 40 DJAB c1ccc(COc2ncnc3scc(-c4ccccc4)c23)cc1 23055067 ATHKXFSUOICPIX-UHFFFAOYSA-N 318.401 4.937 0 40 DJAB Cc1ccc(SCc2noc(-c3ccc(Cl)cc3)n2)cc1 29318471 AHVNADIGYCQDIA-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB CCCCCNc1cc(C)nc2c(C)c(-c3ccc(C)cc3)nn12 40216959 JQBBQOFOGIGEEG-UHFFFAOYSA-N 322.456 4.924 0 40 DJAB CC(C)c1ccc(CNC(=O)Nc2ccccc2Cl)cc1 44845494 PEFDVLJHJLIYHX-UHFFFAOYSA-N 302.805 4.785 0 40 DJAB CC(=O)Nc1cccc(NCc2cc3ccccc3s2)c1C 95428524 QURMAMOMCHEJFR-UHFFFAOYSA-N 310.422 4.780 0 40 DJAB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C)c1 225623895 VYOWSUZOIFGTQX-LJQANCHMSA-N 321.461 4.706 0 40 DJAB O=C(O)c1cccc(CN(C2CCCCC2)C2CCCCC2)c1 320132098 GPCOWEKXBGCFQJ-UHFFFAOYSA-N 315.457 4.852 0 40 DJAB N[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(C(F)(F)F)c1 1554770634 PIIGTDSYAJKDFF-ZDUSSCGKSA-N 303.686 4.546 0 40 DJAB CSc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCC3 521150 LGLGOXAOBAAHJG-UHFFFAOYSA-N 315.467 4.574 0 40 DJAB C[C@H](CN1CCCCC1)C(=O)c1ccc(-c2ccccc2)cc1 1754430 GRJHDBSJZUMLJT-QGZVFWFLSA-N 307.437 4.658 0 40 DJAB O=C(c1ccc(Cl)cc1)c1cccc(CN2CCCCC2)c1 2515008 ZICWFENNPJCCNZ-UHFFFAOYSA-N 313.828 4.557 0 40 DJAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(F)c1 3154992 RFGSPYYPTWPUEL-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB S=C1CCC(c2ccc(Cl)cc2)=NN1c1ccccc1 5068327 PGVBBRMYFDZPQF-UHFFFAOYSA-N 300.814 4.672 0 40 DJAB C1=CN2C(c3ccccc3)=NN(c3ccccc3)[C@@H]2c2ccccc21 5759144 DFSYURASPBQHLA-JOCHJYFZSA-N 323.399 4.854 0 40 DJAB CC(=O)Nc1ccc(SCc2cc(-c3ccccc3)on2)cc1 8557770 HHZCZGMXLXOMTH-UHFFFAOYSA-N 324.405 4.592 0 40 DJAB CCc1ccccc1NC(=O)c1ccc2c3c(cccc13)CC2 10444300 AVADDNJRPBVEPI-UHFFFAOYSA-N 301.389 4.753 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1F 14367540 BQADJOQJZIYLMG-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB COc1ccc2c(c1)CC1=C2CC[C@@]2(C)C(=O)CC(C)(C)C=C12 16577675 DXGHLFBPXZYFJI-OAQYLSRUSA-N 308.421 4.730 0 40 DJAB Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(C)c2)c1 16689857 KIQIDFCVVSZYFW-UHFFFAOYSA-N 307.397 4.534 0 40 DJAB CC[C@@H](C)Nc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)n1 36613447 NXWWBANYMMHZRQ-LLVKDONJSA-N 309.335 4.681 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1F 44194836 BYGBLFKAGSQYFC-UHFFFAOYSA-N 318.417 4.767 0 40 DJAB Fc1cc(NCc2ccc(Br)s2)cc(F)c1F 61095870 YWYHEBPBYHIEAH-UHFFFAOYSA-N 322.149 4.540 0 40 DJAB Nc1cccc(Nc2ccnc3c(C(F)(F)F)cccc23)c1 64875386 OOHRXMUCQRDKCG-UHFFFAOYSA-N 303.287 4.579 0 40 DJAB CCC(=O)N[C@H]1CCCCC[C@H]1c1ccccc1C(F)(F)F 95458904 KNUNPKHXOAALJS-ZFWWWQNUSA-N 313.363 4.648 0 40 DJAB Fc1ccc(NC2[C@H]3CCC[C@H]2CN(Cc2ccccc2)C3)cc1 100491727 XDQSNTYKBQQDSI-ROUUACIJSA-N 324.443 4.538 0 40 DJAB C[C@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 102756026 IWWQGYJXQABYSB-INIZCTEOSA-N 301.389 4.767 0 40 DJAB CCOC(=O)c1ccc(C(C)(C)C)nc1-c1ccc(Cl)cc1 199568110 NNQOWDJBUJQCRT-UHFFFAOYSA-N 317.816 4.876 0 40 DJAB Cc1ccc(CCC(=O)Nc2cccc(OC(C)C)c2)cc1C 225394357 APFDVPFDXZKUSE-UHFFFAOYSA-N 311.425 4.662 0 40 DJAB Cc1cccc(NC(=S)N[C@H](c2ccccc2C)C(C)C)c1 225759606 OWEOWKZOROBNSE-SFHVURJKSA-N 312.482 4.987 0 40 DJAB CCC[C@@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1 528424346 QJMYJFPUHDEEBX-OAHLLOKOSA-N 302.805 4.566 0 40 DJAB Fc1ccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 1083102935 XXEKOLWXVNAIKZ-UHFFFAOYSA-N 318.351 4.948 0 40 DJAB Clc1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1 347804 UIKAQTBBQJSDQE-UHFFFAOYSA-N 317.179 4.648 0 40 DJAB CCC(CC)c1nnc(NC(=O)[C@H](CC)c2ccccc2)s1 4680967 UHQHWYGXHMKKQJ-CQSZACIVSA-N 317.458 4.574 0 40 DJAB Cc1ccccc1CSc1nnc(-c2cccc(Cl)c2)o1 5170616 MXAIPJBVPLHNNL-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB Cc1ccc(C)c(-c2csc(NC(=O)C3CCCC3)n2)c1 5615871 QKXFCMAYLBOXLW-UHFFFAOYSA-N 300.427 4.556 0 40 DJAB CC(C)c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1 5638310 HXOXFWOPUYPCTF-UHFFFAOYSA-N 305.324 4.664 0 40 DJAB COc1cccc(C(=O)Nc2cccc(Oc3ccccc3)c2)c1 6945601 YBXRGUNQAKGESR-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB C[C@@H]1CCC[C@@]2(CCc3cc4c5c(c(=O)oc4cc3O2)CCC5)C1 9341405 ODZKOGJLVWIJHF-LRTDBIEQSA-N 324.420 4.556 0 40 DJAB Cc1cccc(NC(=O)CCc2ncc(-c3ccccc3)o2)c1C 12618764 NTFXOHJXLUVKIV-UHFFFAOYSA-N 320.392 4.530 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccc(SC(F)F)cc2)o1 13137681 KQKNWIHMMCRIEO-RMKNXTFCSA-N 309.337 4.555 0 40 DJAB C[C@@H]1C[C@H]1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 14377430 NVZAIOGHUWCQJM-BXUZGUMPSA-N 324.405 4.683 0 40 DJAB COc1ccc([C@@H]2CC3=Nc4ccccc4N=CC3=C(O)C2)cc1 18222704 XVSSQMNYCOOZAR-CQSZACIVSA-N 318.376 4.873 0 40 DJAB Cc1cc2cc(NC(=O)/C=C/c3ccc([C@H]4C[C@@H]4C)o3)ccc2[nH]1 40081332 SSHCAGAIFOHMOQ-CYYQMVEDSA-N 320.392 4.845 0 40 DJAB CC(C)OCc1cccc(NC(=O)N(C)[C@@H]2CCCC[C@@H]2C)c1 78702906 JXXXZRKEFNDVBZ-MAUKXSAKSA-N 318.461 4.654 0 40 DJAB CC[C@H](C(=O)c1cc(Br)cs1)c1ccccc1 575361136 RLNLNFLWPJSHQX-LBPRGKRZSA-N 309.228 4.887 0 40 DJAB O=C(Cn1ccc2ccccc21)Nc1ccc(Cl)c(Cl)c1 581702 DVEAMYAYTKLEBR-UHFFFAOYSA-N 319.191 4.587 0 40 DJAB Clc1cccc(-c2nc(N3CCCCC3)c3ccccc3n2)c1 1910702 KLSYWRXVJNSPNA-UHFFFAOYSA-N 323.827 4.941 0 40 DJAB CC(C)CC[C@H](CCN1CCCCC1)c1ccc2c(c1)OCO2 2204075 ARQKIYRYMUDXDT-QGZVFWFLSA-N 317.473 4.811 0 40 DJAB Cc1cc(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)c(C)c1 2650394 DJDGLUYNUUFCIQ-UHFFFAOYSA-N 321.342 4.561 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@@H](CC)Oc1ccccc1 5477432 KYVSEGCMZKMDOP-GOSISDBHSA-N 311.425 4.608 0 40 DJAB CCCCC(=O)N(CC)c1nc(-c2ccc(C)cc2)cs1 6826532 SGLJJEPSEATYHG-UHFFFAOYSA-N 302.443 4.662 0 40 DJAB c1ccc(-c2cnc(CSc3ncnc4ccccc34)o2)cc1 8189869 WRUFTUHWPJPQLG-UHFFFAOYSA-N 319.389 4.577 0 40 DJAB Cc1ccc(C)c(N(CC(=O)c2ccccc2)C2=NCCCC2)c1 8410762 FEGWBEZEQHMWAN-UHFFFAOYSA-N 320.436 4.575 0 40 DJAB Cc1ccc([S@](=O)C(c2ccccc2)c2ccccc2)cc1 8612364 JZOHVILJVYBVKT-JOCHJYFZSA-N 306.430 4.892 0 40 DJAB CC(C)c1ccc(NC(=O)c2cc3ccccc3c(=O)s2)cc1 12274401 MJNMMNMDHQYFJP-UHFFFAOYSA-N 323.417 4.637 0 40 DJAB c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1 13124454 MOVDKHAIOCRVHH-UHFFFAOYSA-N 307.378 4.510 0 40 DJAB Cc1cc(C)c(NC(=O)c2ccc(OC(C)C)cc2)c(Cl)c1 14669416 XIVUDTHAPIVKMZ-UHFFFAOYSA-N 317.816 4.996 0 40 DJAB Cc1nc2ccccc2nc1CNc1ccc(Cl)c(Cl)c1 16265212 RPAFZPQUHHIZFS-UHFFFAOYSA-N 318.207 4.857 0 40 DJAB Fc1cc(CSc2nc3ccccc3[nH]2)c2ncccc2c1 31612139 AGGFCYXYEJOTCF-UHFFFAOYSA-N 309.369 4.543 0 40 DJAB OC1=Nc2c(-c3ccccc3)nsc2[C@H](c2ccccc2)C1 40266352 BTRKNCZLKIJZOA-AWEZNQCLSA-N 306.390 4.934 0 40 DJAB CC(C)c1ccsc1C(=O)NCCc1ccc(Cl)s1 48936929 AASXZIRQKPJVHB-UHFFFAOYSA-N 313.875 4.559 0 40 DJAB CCOP(=O)(OCC)O/C(=C\F)c1ccc(Cl)cc1 139122532 FFXSYKGHYKTMIV-XFXZXTDPSA-N 308.673 4.806 0 40 DJAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C)CC(=O)CC[C@]34C)[C@H]1CCC2=O 2049238277 BOLVXTPWFMQDIH-CJEFFJQMSA-N 302.458 4.557 0 40 DJAB Cc1csc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)n1 273818 UERXNGHZPZKGOK-UHFFFAOYSA-N 312.177 4.532 0 40 DJAB Cc1c(Br)cc(C(F)(F)F)cc1Br 2382390 PYNWLQMFGMGAHM-UHFFFAOYSA-N 317.930 4.539 0 40 DJAB biogenic Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 2785563 MRMVJAIBJAZGLY-VXGBXAGGSA-N 315.726 4.505 0 40 DJAB CCCCCCSc1nc(N)c2c3c(sc2n1)CCCC3 4499283 ZGNKKHQOVHUVJC-UHFFFAOYSA-N 321.515 4.825 0 40 DJAB c1ccc(CCNCc2cccc(OCc3ccccc3)c2)cc1 16479378 VSBLBCZNTMVPKE-UHFFFAOYSA-N 317.432 4.598 0 40 DJAB OCc1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1 35662562 WNHVUCWINDIIFN-UHFFFAOYSA-N 317.599 4.718 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1cc(Cl)ccc1F 71761256 LSMGISABCAUQPG-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC(C)CNc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 72213341 DVJXBBFHWMWTDK-HXUWFJFHSA-N 323.484 4.877 0 40 DJAB Cc1cc([C@H]2CCCCN2C(=O)OC(C)(C)C)cnc1Cl 72217809 HFDDEKOARZPULC-CYBMUJFWSA-N 310.825 4.506 0 40 DJAB Cc1c(C=O)c2ccccc2n1Cc1c(F)cccc1Cl 216946165 JUNMPOZAQPWALL-UHFFFAOYSA-N 301.748 4.603 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)CCc2ccc(Cl)cc2)c1 225308138 PGMQZJMSGIJWJK-OAHLLOKOSA-N 315.844 4.767 0 40 DJAB Cc1ccc(NC(=O)c2conc2-c2ccccc2)cc1Cl 225871297 QKOGCGLDCSDIOC-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Cc1cc(N)cc2nc(C(c3ccccc3)c3ccccc3)oc12 226235925 HNNGSQYUXILHFI-UHFFFAOYSA-N 314.388 4.899 0 40 DJAB O=C(Nc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 40855 QUCOPZPNPALONQ-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB Cc1ccc(O)c(C2=Nc3ccccc3N=C(C(F)(F)F)C2)c1 61017 XIOAHOPUFHCFOL-UHFFFAOYSA-N 318.298 4.860 0 40 DJAB Cc1nc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cs1 192863 XIEOTVFVRFDJPZ-UHFFFAOYSA-N 312.177 4.532 0 40 DJAB COc1ccc2c(c1)SCC1=C2CC[C@]2(C)C(=O)CCC[C@@H]12 384070 QNPGQRGXDQIWKA-LPHOPBHVSA-N 314.450 4.724 0 40 DJAB CCCN(CCC)C(=O)C[C@@H](c1ccc(F)cc1)c1ccco1 521187 BRNRQJYJONRNPD-KRWDZBQOSA-N 317.404 4.589 0 40 DJAB Oc1ccc(O)c(-c2c(-c3ccccc3)cc3ccccn23)c1 1578552 PWZXKEFJOKLWFG-UHFFFAOYSA-N 301.345 4.685 0 40 DJAB O=C(Nc1ccccc1F)Oc1ccc(Cl)cc1Cl 1738369 WCWXXNSOKVKVPS-UHFFFAOYSA-N 300.116 4.743 0 40 DJAB O=C(Cc1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 3615131 LAGKLROVEXMSRV-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB Cc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1Cl 6315915 JYBJDEDHNYYATJ-UHFFFAOYSA-N 323.845 4.573 0 40 DJAB CC(C)c1cccc(OCCN2CCCC[C@@H]2c2cccnc2)c1 6624344 LGWMZWJFYITHPM-OAQYLSRUSA-N 324.468 4.811 0 40 DJAB biogenic O=C1CCc2cc(-c3csc(-c4cccc(F)c4)n3)ccc2N1 8209271 QDNHSSDRRPQBDN-UHFFFAOYSA-N 324.380 4.501 0 40 DJAB O=C(Nc1ccccc1)c1cccc(OCc2ccccc2)c1 14796015 FLWNQRHZHXKBIR-UHFFFAOYSA-N 303.361 4.518 0 40 DJAB Cc1cc(Nc2cccc(Cl)c2)c2cc(C(=O)O)ccc2n1 19795568 PGMPCMNQGYDBKY-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)N1CCC[C@H]1c1cccs1 29797115 SVMPRBOSVODXTQ-KRWDZBQOSA-N 324.449 4.526 0 40 DJAB O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc(C2CC2)on1 32870589 DAZLSNPGOXHJFD-UHFFFAOYSA-N 319.364 4.548 0 40 DJAB Cc1cc(C)c(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c(C)c1 40095794 FSUQRTUDBGHSLE-DLBZAZTESA-N 300.446 4.656 0 40 DJAB O=C(Nc1ccncc1)N1CCC[C@H]1c1cccc2ccccc12 56517885 LGHHPNUIWQFNOE-IBGZPJMESA-N 317.392 4.604 0 40 DJAB CSc1ccc([C@@H]2SCC(O)=Nc3ccsc32)cc1 71281143 FMZACMQCGBPAFT-ZDUSSCGKSA-N 307.465 4.894 0 40 DJAB Clc1ccccc1NCc1ccccc1OCc1cccnc1 84505925 PIUIOHMBOKEZIV-UHFFFAOYSA-N 324.811 4.926 0 40 DJAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)Nc2cccc(Cl)c2)C1 100984397 PQYRTUGZDFPFJN-PBHICJAKSA-N 306.837 4.773 0 40 DJAB CC(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4=O)C1 104038141 JMDLYACWFYZOQW-OWJTWYAJSA-N 304.474 4.961 0 40 DJAB Cc1cccc(C[C@@H](Oc2ccccc2C(C)C)C(=O)O)c1C 225022994 RPFUVAHTQWGFNM-LJQANCHMSA-N 312.409 4.502 0 40 DJAB Cc1cc(NC(=O)C2(C)CCCC2)ccc1OC1CCCC1 225597955 BMKAZFIHZJQOLG-UHFFFAOYSA-N 301.430 4.835 0 40 DJAB CCN(C(=O)c1ccc(-c2cc(N)ccc2C)o1)c1ccccc1 226304063 LTLYOHAOTXKIRU-UHFFFAOYSA-N 320.392 4.504 0 40 DJAB Brc1ccc2c(c1OCc1ccccc1)CCC2 2049305477 XOCGDRSTHARVQH-UHFFFAOYSA-N 303.199 4.517 0 40 DJAB Clc1ccc2c(NNc3ccccc3Cl)ccnc2c1 480164 UWRYLGYJKFMIPF-UHFFFAOYSA-N 304.180 4.981 0 40 DJAB CSCc1cc(Oc2ccccc2)nc(-c2ccccc2)n1 1382545 VHCXTZCDVLISBT-UHFFFAOYSA-N 308.406 4.799 0 40 DJAB CCCCCCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 2095623 ZRJCUKSQZJHCDN-UHFFFAOYSA-N 306.406 4.858 0 40 DJAB O=C(CSc1nc2cc(Cl)ccc2s1)c1ccco1 3232080 XXVFEJQDQAFQBT-UHFFFAOYSA-N 309.799 4.518 0 40 DJAB O=C(NC[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl 6861796 AJTXFFXBPIABIW-HBNTYKKESA-N 313.228 4.551 0 40 DJAB Cc1ccc(N[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1 7223253 HFNFADFOKMCEGR-NSHDSACASA-N 323.223 4.741 0 40 DJAB CC[C@@H](C)c1ccccc1NC(=O)COc1cccc(C)c1C 7349858 VUYANVLAXFDUTI-CQSZACIVSA-N 311.425 4.834 0 40 DJAB CCCc1nnc(SCc2ccc(Cl)cc2Cl)o1 7605103 WQUQBXWFFXAIMK-UHFFFAOYSA-N 303.214 4.621 0 40 DJAB c1cncc(Oc2nc(-c3ccsc3)nc3ccccc23)c1 9365442 QNDODMRULOPGEQ-UHFFFAOYSA-N 305.362 4.546 0 40 DJAB Cc1ccccc1[C@H](C)NC(=O)Cc1ccc2ccccc2c1 12865157 XKVVCTVVEOLXOX-INIZCTEOSA-N 303.405 4.568 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2ccc3ccccc3c2)cc1 14397033 GZGVQSHCHZDBRQ-UHFFFAOYSA-N 319.404 4.946 0 40 DJAB CCCCOc1ccc(-c2cn3nc(C(C)C)sc3n2)cc1 28539992 PTVFTGAXJMTBKW-UHFFFAOYSA-N 315.442 4.760 0 40 DJAB Cc1nc(-c2ccc(NC(=O)c3cc(C)c(C)s3)cc2)co1 32776581 GMOKUNAPPLSACV-UHFFFAOYSA-N 312.394 4.581 0 40 DJAB FC(F)(F)c1cc(Cl)nc2ccc(Br)cc12 75895707 XMPKCJUBCOOCAX-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB CCc1oc2ccccc2c1C[C@H]1C(=O)N(CC)c2ccccc21 101015150 JKEPCKYVCMTOCT-QGZVFWFLSA-N 319.404 4.688 0 40 DJAB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](OCCO)CC[C@]3(C)[C@H]1CC2 118935708 AKBLCAAXURHHNR-TVWVXWENSA-N 320.517 4.797 0 40 DJAB O=C(OCCN1CCCCC1)C1(C2CCCCC2)CCCCC1 1297 MNSQDVCVWNXBFQ-UHFFFAOYSA-N 321.505 4.546 0 40 DJAB in-man O=C(/C=C/c1ccco1)Nc1cc(C(F)(F)F)ccc1Cl 574524 GRIAZISPQMDPGP-GQCTYLIASA-N 315.678 4.604 0 40 DJAB Cc1ccc(OCCCCSc2nc3ccccc3[nH]2)cc1 1926977 YDFCZDQPMHLTPB-UHFFFAOYSA-N 312.438 4.823 0 40 DJAB CN(C)CC/C=C1\c2ccccc2C=Nc2ccc(Cl)cc21 2041619 KGRYJYZBJQLPFW-CAOOACKPSA-N 310.828 4.787 0 40 DJAB C[C@H](Oc1ccc2ccccc2c1)C(=O)NCCC1=CCCCC1 2641887 IEKCFGBYTBNVIG-INIZCTEOSA-N 323.436 4.614 0 40 DJAB Oc1cccc2ccc(/C=C/c3ccc(OC(F)F)cc3)nc12 5127721 GVHSIKGNYTVWQQ-XBXARRHUSA-N 313.303 4.712 0 40 DJAB FC(F)(F)c1cccc(-c2noc(CCc3ccccc3)n2)c1 6728919 KLFFWEPOGSZMOF-UHFFFAOYSA-N 318.298 4.541 0 40 DJAB COc1cccc(NC(=O)c2cccc3c(Cl)cccc23)c1 9141506 LUVBZYDVWFDNON-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB O=C(Nc1cccc2ncccc12)c1ccccc1C(F)(F)F 14791882 SPKQVDZGXPLFEO-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB Cc1ccccc1NC(=O)CCc1ccc(-c2ccc(F)cc2)o1 15867388 VQBHNBCMJQENDC-UHFFFAOYSA-N 323.367 4.965 0 40 DJAB Cc1ccc(CSc2nnc(Cc3ccc(C)c(C)c3)o2)cc1 20196827 VMFNUDDFTVCQAS-UHFFFAOYSA-N 324.449 4.878 0 40 DJAB CN(Cc1ccsc1)C(=O)c1ccccc1Oc1ccccc1 21935656 QLPCMOIMEOHPQQ-UHFFFAOYSA-N 323.417 4.813 0 40 DJAB Cc1ccc2c(c1)C=C(C(=O)Nc1cc(C)ccc1C)C=CO2 33321252 YMZHZXVSPYBGOM-UHFFFAOYSA-N 305.377 4.540 0 40 DJAB Cc1ccc(S(=O)(=O)c2ccc(Nc3ccccc3)cc2)cc1 39204628 WSPDMRCIRSBYGK-UHFFFAOYSA-N 323.417 4.571 0 40 DJAB C[C@H](NC(=O)c1cc(Cl)ccc1F)c1ccc(Cl)s1 40074609 IPTDBHKPDIMEFI-ZETCQYMHSA-N 318.200 4.685 0 40 DJAB CC(C)Sc1ccccc1C(=O)N[C@@H](C)c1ccc(F)cc1 49930130 ZTRWEOXTRHFEPX-ZDUSSCGKSA-N 317.429 4.817 0 40 DJAB Cc1nc(C2=C(O)CN([C@H](C)CCCC(C)C)C2=N)sc1C 102043832 GHGWIQHHJVYNSY-LLVKDONJSA-N 321.490 4.537 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 102381923 XOHNWTLQHFLLRA-RZKWHCHJSA-N 311.469 4.764 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(C)ccc1C 113951285 HERJMGCPRURWJJ-IBGZPJMESA-N 311.425 4.716 0 40 DJAB Cc1ccc2c(c1)cc(C)n2-c1cc(N)cc(C(F)(F)F)c1 199764705 XHMSPTGRJIJXCU-UHFFFAOYSA-N 304.315 4.848 0 40 DJAB CCCC[C@H](C(=O)O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C 223223742 DKOVIZBOXLDXTR-QGZVFWFLSA-N 315.457 4.949 0 40 DJAB Cc1nc2cc(C(=O)NC(C)(C)CC(C)(C)C)ccc2s1 408981036 YKKXVVFRXMDFGE-UHFFFAOYSA-N 304.459 4.549 0 40 DJAB COc1ccc(-c2cc(C)nc(-c3ccc(OC)cc3)c2)cc1 493896 RAZUSBFYCWLYTP-UHFFFAOYSA-N 305.377 4.741 0 40 DJAB Clc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1 1452034 KBVNBTOSHFCEBB-UHFFFAOYSA-N 311.797 4.778 0 40 DJAB Cc1ccc(OCCC(=O)Nc2ccc3ccccc3c2)cc1 3410955 NLKWLKKJCOBZEO-UHFFFAOYSA-N 305.377 4.556 0 40 DJAB CC(C)[C@@]1(CCNC/C=C/c2ccccc2)CCOC(C)(C)C1 4085488 RZZSOZXENAQHQI-MAIVGLDJSA-N 315.501 4.911 0 40 DJAB biogenic CC(C)c1ccccc1NC(=O)COc1cccc2ccccc12 4666205 JJMIBYZDOJXONM-UHFFFAOYSA-N 319.404 4.981 0 40 DJAB O=C1/C(=C/c2ccc(N3CCCC3)cc2)Sc2ccccc21 6423294 GWDZBPRMAQGPCK-AQTBWJFISA-N 307.418 4.616 0 40 DJAB O=C(Cc1ccc(-c2ccccc2)cc1)NCC1CCCCC1 6535565 GIIYKJVRBAHITE-UHFFFAOYSA-N 307.437 4.593 0 40 DJAB Cc1ccc(SC(=O)c2cc(-c3ccc(C)cc3)on2)cc1 11916432 NKLQOWNFTNCYFB-UHFFFAOYSA-N 309.390 4.891 0 40 DJAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1F 12797390 FQTPKSGHGYCHGK-VIFPVBQESA-N 312.171 4.624 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1c(C)cc(C)cc1C 14013289 ZKGKFRZQITVYFH-GOSISDBHSA-N 311.425 4.716 0 40 DJAB COc1ccccc1-c1nc(-c2c[nH]c3ccccc23)cs1 14229060 GAAGJKBEJJLINN-UHFFFAOYSA-N 306.390 4.967 0 40 DJAB CCOc1ccc2oc(C)c(C(=O)Nc3ccccc3CC)c2c1 15880451 GQUZWCMOJFLMBU-UHFFFAOYSA-N 323.392 4.955 0 40 DJAB biogenic Cc1ccc(C2(C(=O)Nc3ccc(N(C)C)cc3)CCCC2)cc1 20096543 HKVLPCOBAZXENY-UHFFFAOYSA-N 322.452 4.512 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C)cc(C)c1 22519814 YBTSTEVPOGDDDH-GOSISDBHSA-N 311.425 4.716 0 40 DJAB c1ccc(CN2[C@@H]3Oc4ccccc4[C@H]2Oc2ccccc23)cc1 31760903 ANJMNTPGOGKBJS-NHCUHLMSSA-N 315.372 4.671 0 40 DJAB COc1ccc(CNc2ccc(SC(F)(F)F)cc2)cc1 37067764 XDGWWQHDUGYVHW-UHFFFAOYSA-N 313.344 4.919 0 40 DJAB O=C(c1cccc2ccccc12)N1CCC[C@@H]1c1cccs1 65610582 ZRCOCZIPBYICNI-QGZVFWFLSA-N 307.418 4.879 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529959 QQVIXMXFASDIPD-BVEJOUGXSA-N 305.805 4.713 0 40 DJAB Cc1ccc([C@@H](NC(=O)c2ccc(F)cc2)c2ccccc2)cc1 216263792 CQSKPKJSZXVRMV-FQEVSTJZSA-N 319.379 4.654 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)Cc2ccc(Cl)cc2F)c1 224955947 JEHWPHVPIBIOAT-ZDUSSCGKSA-N 319.807 4.516 0 40 DJAB CC[C@H](Sc1ccccc1)C(=O)Nc1cccc2ccncc12 531274204 FVFDWHZCUIMNCZ-SFHVURJKSA-N 322.433 4.744 0 40 DJAB CCc1ccccc1NC(=O)COc1ccc([C@H](C)CC)cc1 505775 JPCQTNFLEZTJBR-OAHLLOKOSA-N 311.425 4.780 0 40 DJAB Cc1cccc([S@@](=O)C(c2ccccc2)c2ccccc2)c1 1653041 UZOAUUOCEKHYPR-QFIPXVFZSA-N 306.430 4.892 0 40 DJAB Cc1cc(C(F)(F)F)c(Br)cc1Br 2382389 QQVJNJCYMJBWKB-UHFFFAOYSA-N 317.930 4.539 0 40 DJAB biogenic NC[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 3319633 VWDKTWOKEKGMSJ-LJQANCHMSA-N 312.416 4.926 0 40 DJAB in-vitro CCCC[C@H](CC)C(=O)Nc1cc(OC)c(Cl)cc1OC 5591120 QPYRYAGPLTWGDP-NSHDSACASA-N 313.825 4.512 0 40 DJAB C[C@H](Sc1ccccc1Cl)c1nc(-c2ccco2)no1 29738142 ZKSBQHYMBARTPL-VIFPVBQESA-N 306.774 4.836 0 40 DJAB CCCCc1nc(CN(C)[C@@H](C)c2ccccc2OC)cs1 40120432 FUYGZGOPSDJVIG-AWEZNQCLSA-N 318.486 4.687 0 40 DJAB Clc1ccc(OCCC2CCNCC2)c(-c2ccccc2)c1 42771162 IAYTWKVTVLJODJ-UHFFFAOYSA-N 315.844 4.776 0 40 DJAB Clc1ccccc1CN(Cc1ccccn1)C1CCCC1 64808375 JJSWCAXULPMKQF-UHFFFAOYSA-N 300.833 4.680 0 40 DJAB CCN(C(=O)c1ccccc1C(F)(F)F)c1ccccc1C 73630952 LFRCRWIFACQPFZ-UHFFFAOYSA-N 307.315 4.681 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118924693 MLNZCTSOJJGHSQ-BJMCWZGWSA-N 314.469 4.579 0 40 DJAB CCCC[C@H](C(=O)O)N1c2ccc(C)cc2[C@@H](C)CC1(C)C 223224319 DORUNDIXZYGZPK-WMLDXEAASA-N 303.446 4.731 0 40 DJAB Cc1ccc(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1 224690262 BUAUMVDHVKWVGR-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCC(C)C)c(C)c1 225731897 QYSAQKHFMMKUNZ-IBGZPJMESA-N 321.461 4.564 0 40 DJAB C[C@@H](Cc1cc2ccccc2o1)NC(=O)c1ccc(Cl)s1 253472913 QPTQCCYCRHSTRF-JTQLQIEISA-N 319.813 4.509 0 40 DJAB Fc1c(F)c(F)c2nc3onc(-c4ccccc4)c3cc2c1F 383911 LDKUBJYSUWTHCJ-UHFFFAOYSA-N 318.229 4.599 0 40 DJAB C1CCCc2c(-c3noc4c3CCCCCC4)noc2CC1 1588239 QHZRQRPQWIKVHE-UHFFFAOYSA-N 300.402 4.648 0 40 DJAB Cc1ccc(-c2nc(S)c3c(n2)Oc2c(C)cccc2C3)cc1 2691206 IZVMKLOJUQQDDX-UHFFFAOYSA-N 320.417 4.746 0 40 DJAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)NC1CCCCCCC1 3566912 CNOKJNMFMUQHON-CQSZACIVSA-N 323.864 4.645 0 40 DJAB Cc1ccc2c(C(=O)O)cc(-c3ccc(Cl)s3)nc2c1C 3756357 UPAXFLHVFBTFSP-UHFFFAOYSA-N 317.797 4.932 0 40 DJAB CC1=NN2C(c3ccc(Cl)cc3)=CSC2=NC(C)(C)C1 5757817 OELVCFUQHYKHAZ-UHFFFAOYSA-N 305.834 4.601 0 40 DJAB CCc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1C(=O)O)N2 6944058 UORVNYQSQQOCFW-STXHMFSFSA-N 319.404 4.774 0 40 DJAB O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccncc1 7783260 IZLWOVPALXBXGR-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB CC(C)c1ccc(OC(=O)c2cc(-c3ccccc3)on2)cc1 8673942 JBKGHUWRVKUANT-UHFFFAOYSA-N 307.349 4.684 0 40 DJAB CCN(Cc1cccc(F)c1)C(=S)Nc1ccc(Cl)cc1 8987913 ZUKOOSVLJWHCAS-UHFFFAOYSA-N 322.836 4.698 0 40 DJAB C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@]5(CC[C@@]43C)CS5)[C@@H]1CC[C@@H]2O 12657081 GXTQNPGSFWVXDC-KXVWIRPWSA-N 320.542 4.876 0 40 DJAB biogenic Cc1ccc(NC(=O)c2nc(-c3ccco3)sc2C)c(C)c1 12998634 KSCPYESSZCOPKV-UHFFFAOYSA-N 312.394 4.581 0 40 DJAB COc1ccc(C)c(NC(=O)Nc2cccc3ccccc23)c1 16347506 GFIWMMMMTPJADO-UHFFFAOYSA-N 306.365 4.801 0 40 DJAB Cc1occc1C(=O)Nc1ccccc1Sc1ccccc1 22839771 YLLMORHDQKNFJD-UHFFFAOYSA-N 309.390 4.992 0 40 DJAB Cc1ccc(S[C@H](C)C(=O)NC2CCCCCCC2)cc1 31866818 CKSQBQDIWGXSBN-OAHLLOKOSA-N 305.487 4.705 0 40 DJAB CC(/C=C/C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=C\C(=O)O 33840635 QDOSIDVGVRAXSE-NEZTZKLLSA-N 316.441 4.814 0 40 DJAB in-vitro COc1cccc(CN[C@H](c2ccccc2)C(C)(C)C)c1OC 40088636 HPHJMIQNPKDFRK-LJQANCHMSA-N 313.441 4.581 0 40 DJAB COc1ccccc1/C=C/C(=O)N[C@H](C)c1cc(C)c(C)cc1C 223396603 BFUKHVZHUABLBL-SXSDINLZSA-N 323.436 4.511 0 40 DJAB Nc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 226299171 PFSNUCJCHSDUQC-UHFFFAOYSA-N 322.795 4.842 0 40 DJAB CCCn1c(SCCc2ccccc2)nnc1-c1ccccc1 409103925 XMGQVGIRAHSKGD-UHFFFAOYSA-N 323.465 4.690 0 40 DJAB CSc1ccc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1 409115385 IXNPFNQLEAUKEP-PDGQHHTCSA-N 323.461 4.952 0 40 DJAB CCN(C(=O)CSc1cccc2ccccc12)c1ccccc1 409182161 INBAMPDMXSWVIP-UHFFFAOYSA-N 321.445 4.985 0 40 DJAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)C(C)C)cc1 3655320 PPTMGQARSAVBJO-UHFFFAOYSA-N 321.376 4.567 0 40 DJAB C[C@H](C[C@@H]1NCc2ccccc2-n2cccc21)c1ccccc1 4188346 VKQLZBAUQXLBJJ-APWZRJJASA-N 302.421 4.815 0 40 DJAB O=C(CCCC1CCCCC1)Nc1ccc(-c2c[nH]cn2)cc1 7738185 JVFJNZUWTXXDBD-UHFFFAOYSA-N 311.429 4.766 0 40 DJAB Clc1cccc(OCc2nnc(-c3ccccc3)o2)c1Cl 9503919 FNDQWMSEHPZFHC-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB Cc1cccc(Nc2ccccc2C(=O)N2CCCCC2)c1C 11639863 RBIFIFTZYOZWLX-UHFFFAOYSA-N 308.425 4.673 0 40 DJAB Clc1ccc2[nH]cc(CCNCc3cccc4[nH]ccc34)c2c1 15423528 UCPHYMFATNWGJJ-UHFFFAOYSA-N 323.827 4.635 0 40 DJAB CC(C)c1ccc([C@H]2NC(=O)NC3=C2CCc2ccccc23)cc1 16972939 ZGEPBEZNBKLBQM-LJQANCHMSA-N 318.420 4.521 0 40 DJAB CN(C(=O)CCSc1ccc(Cl)cc1)C1CCCCC1 20043018 LPOXUVAZYLBLTB-UHFFFAOYSA-N 311.878 4.613 0 40 DJAB CSc1ccccc1NC(=O)CCc1ccccc1Cl 36703102 KCDIUSIOXZNSGI-UHFFFAOYSA-N 305.830 4.633 0 40 DJAB Clc1cc(-c2ccccc2)ccc1OCC[C@H]1CCCCN1 42770759 FSSVMWUXZVNUBL-QGZVFWFLSA-N 315.844 4.918 0 40 DJAB CC(C)[C@@H](C)S(=O)(=O)[C@@H](C)c1ccc(Cl)cc1Cl 78843880 GWENGDZNDKBFID-ZJUUUORDSA-N 309.258 4.514 0 40 DJAB CCOC(=O)CCCC(=O)c1cccc(-c2ccccc2)c1C 575358507 OCBWKBLLOPZMAV-UHFFFAOYSA-N 310.393 4.578 0 40 DJAB COc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)(C)C[C@H]2C 1548338286 BGVMAPVMFQGGIZ-CQSZACIVSA-N 309.409 4.628 0 40 DJAB CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1ccccc1 71907 DEFVNVNONGGPJR-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1 138828 QUTYLGJKVARSLP-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB Cc1cc(F)ccc1NC(=O)COc1ccc(C(C)C)c(C)c1 3431144 RPTBJGYPAUNAAJ-UHFFFAOYSA-N 315.388 4.583 0 40 DJAB Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)N1CCC(C)CC1 4123463 NBKDMBGWUXYCJB-OAQYLSRUSA-N 319.452 4.693 0 40 DJAB CCCCCC(=O)Nc1ccccc1S[C@@H](CCC)C(=O)O 8732885 DCMVYOMATHQKDD-HNNXBMFYSA-N 323.458 4.551 0 40 DJAB COc1c(O)cccc1/C=C/c1nc2cc(Cl)ccc2s1 11331684 BCCNLHJWXTVYBW-VMPITWQZSA-N 317.797 4.834 0 40 DJAB CC[C@@H](C)[C@@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 12752628 BDPJRACRHCWSAS-DNVCBOLYSA-N 311.425 4.772 0 40 DJAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1 12940930 CZDPSSFHAOGZPG-KGLIPLIRSA-N 315.388 4.745 0 40 DJAB CCOc1cccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)c1 13613538 IZEYNULZDXRBPR-AWEZNQCLSA-N 315.438 4.513 0 40 DJAB Cc1ccccc1[C@@H](C)NC(=S)Nc1ccc(Cl)cc1 16240964 UDHHXSRUQJIWCP-GFCCVEGCSA-N 304.846 4.696 0 40 DJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(C)C 19933727 UVNCXSFUUCINRR-HNNXBMFYSA-N 311.425 4.778 0 40 DJAB Cc1cccc(Nc2ncccc2C(=O)Nc2ccccc2C)c1 22072508 YBIABDZVBONDQL-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB CCCNC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1 25425872 PVEWCLLMXUZIEH-UHFFFAOYSA-N 323.314 4.638 0 40 DJAB CCN(Cc1ccco1)C(=O)c1cc2ccc(C(C)C)cc2[nH]1 48287522 YZRJXEFJQJNHCT-UHFFFAOYSA-N 310.397 4.547 0 40 DJAB Nc1ccc(Cl)c(-c2nc3c(Cl)ccc(Cl)c3[nH]2)c1 73634787 NFNJSVJPPSSBNI-UHFFFAOYSA-N 312.587 4.772 0 40 DJAB Clc1cccc(-c2cccc(I)c2)c1 78277985 LEAYQFHHIWUKOM-UHFFFAOYSA-N 314.553 4.612 0 40 DJAB Cc1cc([C@@H](NCc2nc(C)c(C)s2)C(C)C)c(C)s1 91731444 FAKVPWRRRKVPST-INIZCTEOSA-N 308.516 4.925 0 40 DJAB Cc1cc(C)c(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1C 223009254 UQKPNIDXFRAUEK-QGZVFWFLSA-N 321.464 4.982 0 40 DJAB O=C(O)c1ccc([C@@H]2Nc3ccccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 247360783 DVOLXKYAEINDLB-GYWCDFCBSA-N 319.404 4.681 0 40 DJAB CCOc1c(Cl)cc(CNc2ccccc2CC)cc1OC 409117622 PNKGOBKGZABSHR-UHFFFAOYSA-N 319.832 4.922 0 40 DJAB CC(C)[C@@H](C(=O)Nc1cncc2ccccc12)c1ccccc1 536254927 VYBYVTAKMFCSEQ-LJQANCHMSA-N 304.393 4.613 0 40 DJAB O=C(CSc1ccc(Cl)cc1)Nc1cccc(Cl)c1 41190 MMVCXRKCPPREIR-UHFFFAOYSA-N 312.221 4.724 0 40 DJAB CCCCn1c(-c2cccs2)nc2nc3ccccc3nc21 2414601 BQUDAHXTIIIYOQ-UHFFFAOYSA-N 308.410 4.508 0 40 DJAB Cc1ccc(Nc2ncc(F)c(Nc3ccc(C)cc3)n2)cc1 4117427 REEAYUUCIYMPPG-UHFFFAOYSA-N 308.360 4.720 0 40 DJAB CC(C)c1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1 4348316 NEBVHXXYBYLVKW-UHFFFAOYSA-N 314.385 4.811 0 40 DJAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)C1CCCC1 5392316 HEJVZPBSRGVFQX-UHFFFAOYSA-N 320.845 4.516 0 40 DJAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCC1 6508573 UKBDKOUUIHMWFO-UHFFFAOYSA-N 308.406 4.702 0 40 DJAB Cc1cc2nc(Oc3ccc(Cl)cc3)c3ccccc3n2n1 7737804 ULICPWGSDNURFJ-UHFFFAOYSA-N 309.756 4.637 0 40 DJAB O=C(c1ccccc1)N1CCc2sccc2[C@@H]1c1ccccc1 8115147 VANSUSTZFWDOIQ-IBGZPJMESA-N 319.429 4.536 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1ccc(OC(C)C)cc1 8478214 UFKWECKRKXOWCA-UHFFFAOYSA-N 311.425 4.851 0 40 DJAB Cc1ccc(NC(=O)N(C2=NCCC2)c2ccc(C)cc2)cc1 10166032 COYAMNKNMSSSGT-UHFFFAOYSA-N 307.397 4.534 0 40 DJAB O=C(Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1Cl 14258370 ANEYKEKPSMDELS-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB Fc1ccc(NC(=S)Nc2ccc(Cl)cc2)c(Cl)c1 16221491 WMZDCCJWIAUZMI-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB Cc1cc2c(c(C)c1Cl)CN(Cc1ccccc1Cl)CO2 19856977 AJDOFOMQMYUQEB-UHFFFAOYSA-N 322.235 4.962 0 40 DJAB CCCCCCNC(=O)/C=C/c1c(Cl)cccc1Cl 20010425 PVZASUUCQDGACH-MDZDMXLPSA-N 300.229 4.703 0 40 DJAB O=C(Nc1ccc2oc(C3CC3)nc2c1)c1cc2c(s1)CCC2 33214528 ZSMCKOSUSAYPSD-UHFFFAOYSA-N 324.405 4.508 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)N1CC[C@@H]2CCCC[C@@H]2C1 40099237 BLQLESWEMSGFSV-UONOGXRCSA-N 306.837 4.692 0 40 DJAB CC(C)C[C@@H]1CCCN(C(=O)[C@@H]2CCC[C@H](C(F)(F)F)C2)C1 79104737 NKUGDFKQHFZHIK-ZNMIVQPWSA-N 319.411 4.640 0 40 DJAB CC[C@H]1CCCCN1C(=O)c1ccc(OC)c(-c2ccccc2)c1 84735488 ACAWVSZJTWKDEI-SFHVURJKSA-N 323.436 4.767 0 40 DJAB COC(=O)[C@@H](C(C)C)N1c2ccc(Cl)cc2C(C)=CC1(C)C 223211165 PORLCJPQENAPKQ-MRXNPFEDSA-N 321.848 4.540 0 40 DJAB CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1Cl 224416850 ZTZYWUQRESIFHL-UHFFFAOYSA-N 317.816 4.916 0 40 DJAB Cc1ccc(C[C@H](Sc2ccc(Cl)cc2)C(=O)O)cc1C 225035132 IGCKFABMJYUGQI-INIZCTEOSA-N 320.841 4.745 0 40 DJAB C[C@H](Cc1cc2ccccc2o1)NC(=O)c1ccc(Cl)s1 253472914 QPTQCCYCRHSTRF-SNVBAGLBSA-N 319.813 4.509 0 40 DJAB CCCc1nc(CC(C)C)c(C(=O)O)cc1-c1ccccc1F 257236459 HCHSPHUVQXOYSN-UHFFFAOYSA-N 315.388 4.737 0 40 DJAB COc1ccc([C@@H](Nc2ccccc2)C(=O)c2ccccc2)cc1 1593702 ZWTDNWLECNNVAH-HXUWFJFHSA-N 317.388 4.731 0 40 DJAB CCCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 3770800 IXKOSNZRJZNJPZ-UHFFFAOYSA-N 308.381 4.932 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(F)cc1F 6509924 JYNGSJYKZPWDRD-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB C[C@H](NC(=O)c1ccc(-c2ccccc2F)o1)c1ccccc1 6763576 JEZHBMIUALIBFH-ZDUSSCGKSA-N 309.340 4.577 0 40 DJAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(F)cc1 7996010 XZDIGABHCLTIHF-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB Cc1cc(C)c2c(O)c(CN(C)C3CCCCC3)c(C)nc2c1 8717429 HIGCSCPKKGSSSI-UHFFFAOYSA-N 312.457 4.630 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@H]1c1cn(C)c2ccccc12 9355456 OYLTTYYMURFJCC-FQEVSTJZSA-N 318.420 4.524 0 40 DJAB O=C(N[C@H]1CCc2ccccc21)c1ccccc1-c1ccccc1 10960346 QXZZLIXQRISKFC-NRFANRHFSA-N 313.400 4.771 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1c(C)cccc1C 11637280 BUMLVFZZEMLGFQ-GOSISDBHSA-N 311.425 4.716 0 40 DJAB CCc1ccc(NC(=S)Nc2ccc(OC)c(Cl)c2)cc1 13935125 GQBOIYULBNZTMA-UHFFFAOYSA-N 320.845 4.720 0 40 DJAB CCCCOc1ccccc1C(=O)Nc1cccc(Cl)c1 14031944 CDAAAIDOTWDKJJ-UHFFFAOYSA-N 303.789 4.771 0 40 DJAB Nc1ccc(SCC(=O)c2ccc(Cl)cc2Cl)cc1 16401973 BDRXOHAXTRMXPX-UHFFFAOYSA-N 312.221 4.551 0 40 DJAB Cc1ccccc1[C@H](Sc1nc(C2CC2)n[nH]1)c1ccccc1 28190217 GCABNIVCNNWWMI-QGZVFWFLSA-N 321.449 4.872 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(C)c(C)c1 44849144 ZIXQPWSQYFDDSB-LJQANCHMSA-N 311.425 4.716 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C)c(C)c1 44904810 YRPUWZUVECCCHP-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)C)cc1 49920778 GRSTXKZOENLFBJ-UHFFFAOYSA-N 309.409 4.720 0 40 DJAB C[C@@H](NCC1=Cc2cc(Cl)cc(Cl)c2OC1)c1ccco1 58161691 TZOMQSVKMRJLBA-SNVBAGLBSA-N 324.207 4.713 0 40 DJAB CCc1ccccc1NC(=O)N1CCCC[C@@H]1Cc1ccccc1 58323202 BUYVOWBPCPXNCI-LJQANCHMSA-N 322.452 4.878 0 40 DJAB CCN1/C(=C\C(=S)Nc2ccccc2)Sc2ccccc21 100311023 HPEMMDGYVADACB-SFQUDFHCSA-N 312.463 4.900 0 40 DJAB O=C(Nc1ccc2ncccc2c1)c1cc2cc(Cl)ccc2o1 105058963 WHKRQBOEHHDUQY-UHFFFAOYSA-N 322.751 4.887 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NC(C)(C)CC(C)(C)C 224450794 LWGYROGBXWDCQN-KRWDZBQOSA-N 319.489 4.792 0 40 DJAB CC[C@H](C)c1ccc(OCC(=O)Nc2cc(C)ccc2C)cc1 505809 OFOQQXWOICEKKR-HNNXBMFYSA-N 311.425 4.834 0 40 DJAB CC(C)(C)SC(=S)SCC(=O)c1ccc(F)cc1 1590854 JFKVIRFJVBJJLE-UHFFFAOYSA-N 302.461 4.558 0 40 DJAB CCC[C@@H]1[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C[C@H]1O 6311374 WYTPYNYFQAORGV-DOIPELPJSA-N 309.453 4.582 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1 7791612 SXQILUADGSGIIU-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB Cc1ccc(-c2cnc(CCC(=O)Nc3ccccc3C)o2)cc1 12618309 VWKUEFQSELRJHU-UHFFFAOYSA-N 320.392 4.530 0 40 DJAB Cc1cc(C)cc(NC(=O)/C=C/c2cccc3cccnc23)c1 12790822 DTDMFFZZFNOSGJ-CMDGGOBGSA-N 302.377 4.504 0 40 DJAB CC(C)c1ccc(N2C(=O)[C@H](C)S[C@H]2c2ccccc2)cc1 19927701 YKEKPSMUOZIKRH-LIRRHRJNSA-N 311.450 4.977 0 40 DJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(C)c(Cl)c1 20458989 GYPCPWKLZIQUQN-INIZCTEOSA-N 321.779 4.584 0 40 DJAB CSc1ccccc1C(=O)N[C@@H](CC(C)C)c1ccccc1 22515237 QAPAHTXNHWFDGS-KRWDZBQOSA-N 313.466 4.926 0 40 DJAB Oc1nc(/C(Cl)=C\c2ccsc2)nc2cc(Cl)ccc12 33581397 JEVZXLNPIHOXHE-VZUCSPMQSA-N 323.204 4.787 0 40 DJAB OCc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl 35662546 JDBOZZHSQAEPFO-UHFFFAOYSA-N 317.599 4.718 0 40 DJAB Fc1ccc(-c2cc(C(F)F)nc(NC3CCCCC3)n2)cc1 36613435 XUUKYEGUJRIWHC-UHFFFAOYSA-N 321.346 4.965 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1ccc(F)cc1 40056979 UPYBEBHERANRTC-TZIYXEQSSA-N 323.367 4.805 0 40 DJAB Cc1ccc(-c2nc3cc(C)cc(Br)c3o2)cc1 40542293 MZMJLAFCFROJOR-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB CC(C)OCc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 57997157 OQYMCXUJBXQWEW-UHFFFAOYSA-N 318.804 4.909 0 40 DJAB CCCCSc1nnc(Cc2ccccc2)n1-c1ccccc1 58529833 YZXRBFONJHDXQU-UHFFFAOYSA-N 323.465 4.750 0 40 DJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccccc2F)c1 58969868 OYQMQNOPZCTSOA-CQSZACIVSA-N 315.388 4.664 0 40 DJAB COc1ccc2[nH]c(C)c(-c3cnc4cc(C)c(C)cc4n3)c2c1 77024329 LJFGUVFEMVWZFY-UHFFFAOYSA-N 317.392 4.712 0 40 DJAB Cc1ccccc1[C@@H](NC(=O)Cc1cccs1)c1ccccc1 225172785 XJPXIATWDKHRQX-FQEVSTJZSA-N 321.445 4.505 0 40 DJAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Oc1ccc(N=O)cc1 255189996 UHRUFDVBVSUUDG-JQWIXIFHSA-N 314.168 4.581 0 40 DJAB O=C(c1ccccc1-c1ccccc1)C(F)(F)Br 575357849 WSIXASXKGCWDLP-UHFFFAOYSA-N 311.125 4.524 0 40 DJAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c1 175178 QLOROJGICGRYFQ-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 3382473 TUHVWIWVTMOCEI-LLVKDONJSA-N 324.207 4.708 0 40 DJAB O=C1c2ccccc2[C@@H]2c3ccccc3Sc3cccc1c32 4523773 ANLUABQJLNGJFJ-GOSISDBHSA-N 300.382 4.876 0 40 DJAB CCCCCCNC(=O)NC(c1ccccc1)c1ccccc1 6264028 YQILKVVYRKIMQS-UHFFFAOYSA-N 310.441 4.656 0 40 DJAB Cc1ccc(C(=O)c2sc(Nc3ccccc3)nc2C)cc1 8715576 VJRZMGWYMQQOPE-UHFFFAOYSA-N 308.406 4.735 0 40 DJAB Cc1[nH]c2ccc(C(=O)Nc3nc4ccccc4s3)cc2c1C 8741404 TYQNDTXPWDWZOW-UHFFFAOYSA-N 321.405 4.647 0 40 DJAB Cc1cccn2cc(COc3cc(Cl)ccc3Cl)nc12 9376076 RAIIGJDCSAGOJB-UHFFFAOYSA-N 307.180 4.529 0 40 DJAB CC[C@@H](CNC(=O)c1cc(F)c(F)cc1Cl)c1ccccc1 27386225 MYWOXMFRKOJFMT-NSHDSACASA-N 323.770 4.542 0 40 DJAB CSc1ccc2nc(NC(=O)Nc3cccs3)sc2c1 38671458 JUAMNVSCIBOAPS-UHFFFAOYSA-N 321.452 4.724 0 40 DJAB Cc1ccc(CN[C@H](C)c2ccc(Br)cc2)s1 42210088 QTYPLYWUFDHEIU-LLVKDONJSA-N 310.260 4.670 0 40 DJAB CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 43729913 KSEZQHZAHMAVGB-QGZVFWFLSA-N 301.817 4.857 0 40 DJAB Cc1cc(-n2cnnc2)cc2nc(-c3ccc(C(C)C)cc3)oc12 73639395 FOYXXUMKCJLYAB-UHFFFAOYSA-N 318.380 4.507 0 40 DJAB CCc1ccc([C@@H](C)NC2CCN(Cc3ccccc3)CC2)cc1 75568131 QLPCTHZGQRNNKE-GOSISDBHSA-N 322.496 4.564 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1 216469497 KSGUOEFVMMBZRP-OAHLLOKOSA-N 323.820 4.989 0 40 DJAB Cc1cc(C)c(NC(=O)c2conc2-c2ccccc2)c(C)c1 225872350 CSDNNORHGJTIIE-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Cc1cccc2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)oc12 226044495 QFJHLEDSQIVMPW-LBPRGKRZSA-N 313.784 4.886 0 40 DJAB Cc1cc2n(n1)[C@@H](c1c(F)cccc1Cl)Nc1ccccc1-2 817696 UNDVUCWWVOAOJI-KRWDZBQOSA-N 313.763 4.623 0 40 DJAB Cc1cc(C)cc(C(=O)N(C)c2cccc(C(F)(F)F)c2)c1 1391285 XUROULGGQQERJZ-UHFFFAOYSA-N 307.315 4.599 0 40 DJAB CCCCc1ccccc1C(=O)CCN1CC2CCC(CC2)C1 1615805 TUFLTBQUNGELKL-UHFFFAOYSA-N 313.485 4.724 0 40 DJAB CCc1ccccc1NCc1cc(Cl)c(OC)c(OC)c1 37213352 FDKZXKBFGGXJFV-UHFFFAOYSA-N 305.805 4.532 0 40 DJAB Brc1cc(OCc2ccccc2)cc2[nH]ccc12 43220679 HHBWTBDOWPGVOH-UHFFFAOYSA-N 302.171 4.509 0 40 DJAB CC(C)CN1CCCC[C@@H]1c1ccc(N(C(C)C)C(C)C)nc1 72212978 XYIOYIDXAQCUNX-LJQANCHMSA-N 317.521 4.888 0 40 DJAB CCC(=O)c1cccc(NC(=O)c2oc3cc(C)ccc3c2C)c1 82087359 XUJYFJSXYJEPRG-UHFFFAOYSA-N 321.376 4.895 0 40 DJAB COc1ccc([C@@H](C)N[C@H]2COc3ccccc32)c2ccccc12 89517232 IZWASBMZWDKRCL-KUHUBIRLSA-N 319.404 4.633 0 40 DJAB C[C@H](CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)CC(=O)O 95100256 KHCCSRVJJDOANA-AOHSKODXSA-N 324.505 4.871 0 40 DJAB O=C(Nc1cccc2ccccc12)c1cc(-c2cccs2)on1 95347706 AFSKCJUQPKCTIJ-UHFFFAOYSA-N 320.373 4.809 0 40 DJAB CC(C)COc1ccc(Br)c(OCC(C)C)c1 95915460 YGRLNFCEZSVMRR-UHFFFAOYSA-N 301.224 4.519 0 40 DJAB CCc1ccccc1C(=O)c1ccc(Br)cc1C 95916897 FRIWVYKSCMUDCB-UHFFFAOYSA-N 303.199 4.551 0 40 DJAB O=C(N[C@H](c1ccccc1)C1CCCCC1)[C@@H]1C[C@H]2C=C[C@H]1C2 103191691 YQDWCILPLXRHNP-KCUHQSDYSA-N 309.453 4.636 0 40 DJAB CCCCC(=O)c1ccc(COc2cc(F)ccc2F)cc1 575242681 FXBSMZZDEVZUGJ-UHFFFAOYSA-N 304.336 4.917 0 40 DJAB O=C(NCCc1ccc(-c2ccsc2)s1)c1ccsc1 575413998 GNTZGUAHNXOUKT-UHFFFAOYSA-N 319.476 4.511 0 40 DJAB O=C(O)c1cc2c(Cl)cccc2n1CCC1CCCCC1 585267374 LMXKGJBYSNILSE-UHFFFAOYSA-N 305.805 4.963 0 40 DJAB O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1c1c(Cl)cccc1Cl 60342 MIRORQFYACSDKN-HNNXBMFYSA-N 322.147 4.745 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1ccccc1Br 61688 MNSUMPSHPNBJHQ-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB CC[C@@H](C)c1ccccc1NC(=O)COc1ccc(C)c(C)c1 568904 PTZWTFZBHCEKLJ-CQSZACIVSA-N 311.425 4.834 0 40 DJAB O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 1583201 MCEVMHDPIOSFGB-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB COc1c2occc2c(Br)c2ccc(=S)oc12 1593959 AEZLFBLGIDIOSO-UHFFFAOYSA-N 311.156 4.680 0 40 DJAB CC(=O)c1cccc(NC(=O)Oc2cc(C)c(Cl)c(C)c2)c1 1739709 UIFGQQYQLBTNOQ-UHFFFAOYSA-N 317.772 4.770 0 40 DJAB Cc1ccc(Nc2c(-c3ccsc3)nc3ncccn23)c(C)c1 4735173 NVIWELUOPGBZEP-UHFFFAOYSA-N 320.421 4.818 0 40 DJAB c1ccc([C@@H]2C[C@@H](c3ccccc3)N(c3ccccc3)N2)cc1 5901719 XCDUTMULKOMYGE-SFTDATJTSA-N 300.405 4.884 0 40 DJAB CSc1ccccc1NC(=O)[C@@H](C)Sc1ccccc1 6455551 ASTJMJKJNBTDGP-GFCCVEGCSA-N 303.452 4.528 0 40 DJAB O=C(NCCCc1ccccc1)Nc1cccc2ccccc12 6529435 IAQLXTDDTJHDJD-UHFFFAOYSA-N 304.393 4.594 0 40 DJAB Cc1oc2cc3o/c(=N/O)cc(-c4ccccc4)c3cc2c1C 13721088 KCGBUVQINCNMGC-FMQUCBEESA-N 305.333 4.753 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C)c(Cl)c1 14022669 SGPNSJRQVYIWLH-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB CC(=C/c1ccccc1)/C=C1\SC(=O)N(C2=CCCC=C2)C1=O 26779790 IYEIRUBVTPLPMQ-PNKQLNASSA-N 323.417 4.903 0 40 DJAB Sc1nc(SCc2ccccc2Cl)nc2ccccc12 27692377 XHJRRDVENWOECH-UHFFFAOYSA-N 318.854 4.864 0 40 DJAB CC(C)COc1ccc(NC(=O)[C@@H]2CC=CCC2)cc1Cl 30201144 ZZLFDXJUNOHQKY-CYBMUJFWSA-N 307.821 4.670 0 40 DJAB O=C(Nc1ccccc1)c1cccc(OCc2cccs2)c1 32642382 RYQRWHGIGGZFCG-UHFFFAOYSA-N 309.390 4.579 0 40 DJAB CSc1nc2ccc(NC(=O)Nc3cccs3)cc2s1 38671350 KRILJXDESUOPTM-UHFFFAOYSA-N 321.452 4.724 0 40 DJAB CC(C)c1ccccc1NC(=O)N1CCC[C@@H](C(F)(F)F)C1 40525712 RXGVQZOKBVCXQW-GFCCVEGCSA-N 314.351 4.616 0 40 DJAB CCC(=O)c1cccc(NC(=O)c2oc3ccc(C)cc3c2C)c1 82087351 DWZWAGBTYCKAKJ-UHFFFAOYSA-N 321.376 4.895 0 40 DJAB Cc1cnc(CCN[C@H](C)c2ccc(OC(C)(C)C)cc2)s1 97143466 UGFVBTPDFLHBLN-CQSZACIVSA-N 318.486 4.522 0 40 DJAB O=C(NCc1ccc2ccccc2c1)Nc1cccc(Cl)c1 222814152 BKLTUCLKHDLNDF-UHFFFAOYSA-N 310.784 4.815 0 40 DJAB CC(C)(COc1cccc(NCC(F)(F)F)c1)C(F)(F)F 1083811832 WIKYVOTUOJSWIX-UHFFFAOYSA-N 315.257 4.628 0 40 DJAB Cc1cccc2sc(NC(=O)c3cccc(Cl)c3)nc12 190897 XUTBETGCVAQEGN-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB CC(C)(C)OC(=O)Cc1ccc2c(ccn2Cc2ccccc2)c1 1622760 FTFJBSFVSBQAFV-UHFFFAOYSA-N 321.420 4.574 0 40 DJAB Cc1ccc(C)c(OC(=O)Cc2c(Cl)cccc2Cl)c1 3321246 UJQMVPJJCALAPK-UHFFFAOYSA-N 309.192 4.758 0 40 DJAB CSc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1 5222707 OWECDBYDRFVOOV-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB C[C@@H]1CCCC[C@H]1NC(=O)C(c1ccccc1)c1ccccc1 6183163 RMZNOEVUDYPOSF-VQIMIIECSA-N 307.437 4.513 0 40 DJAB COc1ccc(SCC(=O)Nc2ccc3ccccc3c2)cc1 7276810 PPTNNSFIRCHBHK-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB CSc1ccccc1NC(=O)[C@H](C)SCc1ccccc1 8220385 DSOMPHDYSLMVHL-ZDUSSCGKSA-N 317.479 4.669 0 40 DJAB CCc1cc(C(=O)N[C@H]2CCSc3ccccc32)sc1C 8390980 YBMMZFGXRVSNHD-AWEZNQCLSA-N 317.479 4.586 0 40 DJAB Cc1sc2ncnc(N[C@H](c3ccccc3)C3CC3)c2c1C 10044472 RNCUKHIACSLAOG-MRXNPFEDSA-N 309.438 4.871 0 40 DJAB O=C(/C=C/c1ccncc1)Nc1ccc(Oc2ccccc2)cc1 12528550 UCQCBWRBKUHIRA-IZZDOVSWSA-N 316.360 4.526 0 40 DJAB C[C@@H](NC(=O)c1cc(Cl)ccc1F)c1cc2ccccc2o1 12992970 IFDLBNQHSOSSNF-SNVBAGLBSA-N 317.747 4.716 0 40 DJAB COc1ccc(-c2c(C)nn3c2N=C(C)C[C@H]3c2ccco2)cc1 17055747 FZEKJEUBPJGONS-INIZCTEOSA-N 321.380 4.546 0 40 DJAB O=C(/C=C/c1cccnc1)Nc1ccc(SC2CCCC2)cc1 30510111 NLKBIJUWXJXTPE-KPKJPENVSA-N 324.449 4.768 0 40 DJAB Cc1cc(C)c(NC(=O)[C@H](C)Oc2cccc(C)c2C)c(C)c1 31663483 CGDARRNFFIUBMN-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB CCc1ccc(NC(=O)[C@H](CC)Oc2ccccc2Cl)cc1 44901413 NQSUTOMJGGIUDV-INIZCTEOSA-N 317.816 4.699 0 40 DJAB CC(C)c1nnc(CN(C)c2ccc(Oc3ccccc3)cc2)o1 60378856 GSBRGQBKFWUHAS-UHFFFAOYSA-N 323.396 4.622 0 40 DJAB COc1ccc(NC(=O)C(C)(C)Cc2ccccc2)cc1Cl 62040334 RMJQYACMBHRLIA-UHFFFAOYSA-N 317.816 4.556 0 40 DJAB Fc1ccc(COc2ccc(Cl)cc2Br)cc1 95915327 QROVVCLRXCQSKS-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CCOc1ccc([C@@H]2COc3ccc(C)cc3N2)cc1Cl 96531298 KOSKTOWQSCDKIZ-HNNXBMFYSA-N 303.789 4.593 0 40 DJAB Cc1ccc(NC(=O)C2[C@@H]3CCC[C@@H]2C3c2ccccc2)cc1 100071476 QOQVVVQZOSQIPM-UVHRUJRTSA-N 305.421 4.763 0 40 DJAB CC[C@@H](C(=O)O)N(CC)c1ccccc1Sc1ccccc1 225004490 GVKXYTHFFQJMTE-HNNXBMFYSA-N 315.438 4.527 0 40 DJAB FC(F)(F)Oc1cc(Br)cc(Cl)c1Cl 575681367 TZZQUEMYGAJHAV-UHFFFAOYSA-N 309.896 4.655 0 40 DJAB Cc1cc(Oc2cccc([C@H]3CCCN3)n2)cc(C)c1Cl 2037873362 CYSHIUXHBJUELE-CQSZACIVSA-N 302.805 4.569 0 40 DJAB O=C(Nc1ccccc1)Oc1ccc(C2SCCS2)cc1 31526 ALCQACOMGJXSDO-UHFFFAOYSA-N 317.435 4.776 0 40 DJAB CCC(=O)c1ccc(-c2ccc(Br)cc2F)cc1 339194 QZZLMSXBQPHOTJ-UHFFFAOYSA-N 307.162 4.848 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1csc(-c2ccccc2)n1 1401175 KLGVIRZZGLETAQ-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB Cn1c(-c2ccccc2)cn2cc(-c3ccc(Cl)cc3)nc12 4678108 VMUZGBKIPOMWBG-UHFFFAOYSA-N 307.784 4.660 0 40 DJAB C[C@@H](NC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1 7557528 XERUZUJXIYBVLY-SNVBAGLBSA-N 308.809 4.527 0 40 DJAB O=C(CCSCc1ccccc1)Nc1ccc(Cl)cc1 7685446 RDJFTZFNDKYXJC-UHFFFAOYSA-N 305.830 4.602 0 40 DJAB Cc1ccc([C@@H](NC(=O)/C=C/c2ccco2)c2ccccc2)cc1 7685997 LNRHZZSFEPEXGM-ARKBFRDHSA-N 317.388 4.507 0 40 DJAB COc1ccc(CNc2ccc(Cl)cc2Cl)c(OC)c1 20552004 WQZPLGDFJGNGNA-UHFFFAOYSA-N 312.196 4.623 0 40 DJAB CC1CCC(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)CC1 20988691 HUINMAQCVGAYHB-LXVYMNJGSA-N 311.878 4.516 0 40 DJAB CC1=C2C=C3CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3C[C@H]2OC1=O 33832090 ZXEVPUOHSXARBR-VIPLHTEESA-N 300.442 4.801 0 40 DJAB biogenic,in-vitro CCCCn1c2ccc([C@H](C)O)cc2c2cc([C@@H](C)O)ccc21 73634175 MEOKVDSCJKMXES-OKILXGFUSA-N 311.425 4.701 0 40 DJAB Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 95080590 NZBGMLVZHPHCAR-UHFFFAOYSA-N 317.179 4.589 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(C)c(C)c1 113969995 QFVVYHAVMBGZHS-GOSISDBHSA-N 311.425 4.716 0 40 DJAB CCCC[C@H](C(=O)O)N1c2ccc(C)cc2C(C)=CC1(C)C 223223006 FUCAURGHCKTUEH-QGZVFWFLSA-N 301.430 4.640 0 40 DJAB CC(C)C(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(C)C 224970847 RANPUXRFTPLOLS-UHFFFAOYSA-N 309.453 4.693 0 40 DJAB O=C(NCc1ccc(-c2ccoc2)cc1)c1ccccc1Cl 390830063 IMIJQGZJXSWSID-UHFFFAOYSA-N 311.768 4.530 0 40 DJAB O=C1CCCc2nn(-c3ccccc3)c(-c3ccc(Cl)cc3)c21 202359 XDWOYQHTFZWKEW-UHFFFAOYSA-N 322.795 4.712 0 40 DJAB COc1ccc2c(c1)[C@]1(C)CC(C)(C)N2C(=O)N1c1ccccc1 535258 KEKXZHWWNWDHNT-FQEVSTJZSA-N 322.408 4.539 0 40 DJAB Cc1ccc(NC(=O)c2ccc(Nc3ccccc3F)nc2)cc1 1328894 MAWPRAVRPOMGEK-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB CCCC[C@H](CC)CO[C@H](C)OCc1ccc2c(c1)OCO2 1711308 SCXQTUPOFXQZOO-GJZGRUSLSA-N 308.418 4.511 0 40 DJAB Cc1ccc(Cl)c2sc(NC(=O)c3cccc(F)c3)nc12 2713889 LFEQRMDOVQBIGV-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB C[C@H]1CCc2c(sc3ncnc(Oc4ccccc4F)c23)C1 3255147 QMNZRARLRYKVLH-JTQLQIEISA-N 314.385 4.748 0 40 DJAB Cc1noc(C)c1CSc1nc(-c2ccc(F)cc2)cs1 3332663 LQWXUEPXNBCCAV-UHFFFAOYSA-N 320.414 4.846 0 40 DJAB CCC[C@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C 3997922 LNIGRARLURFSQQ-FIRPJDEBSA-N 309.453 4.630 0 40 DJAB Cc1cc(C(=O)O)c(COc2ccc(-c3ccccc3)cc2)o1 5361710 FVNOIVQFAFLGSG-UHFFFAOYSA-N 308.333 4.532 0 40 DJAB Cc1ccc(-n2c([C@@H]3C[C@H]3c3ccccc3)n[nH]c2=S)cc1 6276054 RQTJGNPZNZYINT-JKSUJKDBSA-N 307.422 4.509 0 40 DJAB CCc1ccccc1NC(=O)c1sc(-c2ccccc2)nc1C 7995912 WFIQRIBKKPZGPT-UHFFFAOYSA-N 322.433 4.933 0 40 DJAB Cc1ccc(CCCNC(=O)c2ccc(Cl)cc2Cl)cc1 10110371 QLBPSHKOHSAPSI-UHFFFAOYSA-N 322.235 4.664 0 40 DJAB Cc1ccc(C(=O)[C@H](C)Sc2nc3cc(C)ccc3[nH]2)cc1 13100650 HODAEDXMRBBPNM-ZDUSSCGKSA-N 310.422 4.543 0 40 DJAB Clc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1 13476440 AOWWUEORXDGINB-UHFFFAOYSA-N 318.207 4.591 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1c(F)cccc1F 14426194 AURQOWQRLQOLHW-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB O=C(Nc1cc(F)cc(F)c1)C(c1ccccc1)c1ccccc1 18253880 VCHDBRQCSQNCGC-UHFFFAOYSA-N 323.342 4.735 0 40 DJAB Cc1cc(Br)ccc1-c1ccc(CNC(C)(C)C)o1 20875871 UGGYLVXVSIJBOP-UHFFFAOYSA-N 322.246 4.906 0 40 DJAB COc1cc(Cl)c(C)cc1NC(=O)Nc1cccc(F)c1C 51354563 PESBBNMZBDKWPE-UHFFFAOYSA-N 322.767 4.749 0 40 DJAB O=C(Nc1ccccc1Cl)N(CCc1cccs1)C1CC1 75154830 YPJFIFOLTQZMOL-UHFFFAOYSA-N 320.845 4.641 0 40 DJAB C[C@H](c1ccccc1F)[S@](=O)Cc1ccc(Cl)s1 78556139 UBVYZQFRQAOGFT-LZVRBXCZSA-N 302.823 4.551 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21 100985756 QQVIXMXFASDIPD-OLWDYRCYSA-N 305.805 4.713 0 40 DJAB O=C(NCCC1=CCCCC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102806406 PSESOUGQNGSRNX-FDCMFXBMSA-N 321.892 4.571 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2C)cc1C 223152849 GIDDYLQKQCOKDI-UHFFFAOYSA-N 301.817 4.837 0 40 DJAB Fc1ccccc1Oc1nc(-c2ccncc2)nc2ccccc12 521172 LXTKFDCEIMORFQ-UHFFFAOYSA-N 317.323 4.623 0 40 DJAB COc1ccc(NC(=O)/C=C/c2ccc(CC(C)C)cc2)cc1 2570952 UVQBLBLLFZPHRP-MDWZMJQESA-N 309.409 4.546 0 40 DJAB CCCCc1ccc(C(=O)CCCCCC(=O)OCC)cc1 2580371 IHKLTVLOKTZBLA-UHFFFAOYSA-N 304.430 4.726 0 40 DJAB CCn1nc(C)c2c(C(F)F)cc(-c3ccc(C)cc3)nc21 2732360 AWMBYGDMWGFRPA-UHFFFAOYSA-N 301.340 4.673 0 40 DJAB CC1=C(C(=O)O)[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)O1 3058474 FURAOIUBEMAMNE-IAGOWNOFSA-N 314.768 4.554 0 40 DJAB O=c1oc2ccccc2cc1Oc1ccc(Cl)cc1Cl 3847045 ZMPXZUGVVGOYJJ-UHFFFAOYSA-N 307.132 4.892 0 40 DJAB biogenic CSc1cccc2sc(NC(=O)c3ccc(C)cc3)nc12 5299208 RHCIDQBVCVHBNV-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB COc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1Cl 5745115 KPQLGFOLPJKIQT-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB Cc1noc2c1N=C(c1ccccc1)C[C@H](c1ccccc1)C2 6483998 ZHBDJIBJRYRXHR-KRWDZBQOSA-N 302.377 4.834 0 40 DJAB Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(Cl)c1 6650644 CEJZRQQTWZPSDX-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB CC(C)CC[C@@H](CCNCCCN(C)C)c1ccc(Cl)cc1 6662015 LCOKOKUOQFDGNF-SFHVURJKSA-N 324.940 4.791 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)c1 7264140 VOPNHYLDRDCATN-INIZCTEOSA-N 311.425 4.833 0 40 DJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)c1 8041026 ZKKLXQIEVPKCGA-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1ccc(F)cc1NC(=O)Cc1ccc(Cl)cc1Cl 8079120 JHSSRDBYIRLCCM-UHFFFAOYSA-N 312.171 4.622 0 40 DJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2cccc(Cl)c2C)c1 8478460 DTOKXOFZLVBKAU-CQSZACIVSA-N 317.816 4.671 0 40 DJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(C(C)C)cc1 8558394 LHRSLTWVZBBMTI-QGZVFWFLSA-N 315.388 4.745 0 40 DJAB C/C=C1/C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 13783217 WDXRGPWQVHZTQJ-DWPFYVIESA-N 312.453 4.644 0 40 DJAB biogenic,in-vitro O=C(CCSc1ccccc1)Nc1cccc2ccccc12 14429024 TWJCLCSCNRPVPD-UHFFFAOYSA-N 307.418 4.961 0 40 DJAB Cc1cc(C(=O)c2ccccc2Br)ccc1Cl 43210105 ATDUAJFJQQVCDO-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB C[C@H](Nc1ccc(NC(=O)c2ccoc2)cc1)c1ccccc1 50005527 YCOUIPHBMBLBSR-AWEZNQCLSA-N 306.365 4.705 0 40 DJAB CC(C)Sc1nccn2nc(-c3cccc(Cl)c3)cc12 57510821 DGKCVOWEKOZOHS-UHFFFAOYSA-N 303.818 4.550 0 40 DJAB CC(C)CN1CCCC[C@@H]1c1ccc(N2CCCCCC2)nc1 72216664 XOZODFXDCHKHGJ-LJQANCHMSA-N 315.505 4.645 0 40 DJAB O=C(c1cc(Cl)ccc1Cl)c1ccnc2ccccc12 83297094 SOIRNHDPIWIFRJ-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1ccc(-c2cnco2)cc1 83827676 ZUTXATJGPHCFTM-UHFFFAOYSA-N 320.392 4.719 0 40 DJAB CCCn1c(-c2ccc(OC)cc2)cs/c1=N/c1ccccc1 100837259 KJVZOFDPFMPBGI-FMQUCBEESA-N 324.449 4.868 0 40 DJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(C)c1 113951386 ROILRZXRMWJVTD-FQEVSTJZSA-N 319.404 4.944 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(OC(C)C)c2)cc1 225454668 LTLOGUSTISIGEF-UHFFFAOYSA-N 300.427 4.591 0 40 DJAB CCCCCc1ccc(C(=O)C(F)(F)Br)cc1 575358554 DLNYKBGJGHYNFB-UHFFFAOYSA-N 305.162 4.590 0 40 DJAB CC(C)(COc1ccc(NCC(F)(F)F)cc1)C(F)(F)F 1083811836 WPFUCOVIRPUMQI-UHFFFAOYSA-N 315.257 4.628 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)cc1 258821 FFEWLBZPJNLBLS-JXMROGBWSA-N 322.191 4.654 0 40 DJAB biogenic CCOC(=O)C/C=C1/c2ccccc2CSc2ccccc21 346455 FZYYPFBPAHQUGJ-WJDWOHSUSA-N 310.418 4.677 0 40 DJAB O=C(Nc1cccc2cccnc12)c1ccc(C(F)(F)F)cc1 363773 FEOPWTWMYRHNDY-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB CCCn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21 544162 LVRXWMHJWRJZNZ-UHFFFAOYSA-N 322.799 4.710 0 40 DJAB O=C(Nc1nc2ccc(F)cc2s1)c1cccc2ccccc12 558197 PDELVIHFYVUDEZ-UHFFFAOYSA-N 322.364 4.841 0 40 DJAB Cc1ccc(OCCn2cc(C(=O)C3CC3)c3ccccc32)cc1 578884 GXDCHQMZNQLOEQ-UHFFFAOYSA-N 319.404 4.621 0 40 DJAB CC(C)(C)Nc1scc(-c2ccccc2)[n+]1Cc1ccccc1 1466352 XWSYFZNYGKYISB-UHFFFAOYSA-O 323.485 4.961 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)/C=C/c1ccco1 5610798 FZAMHRLONQFNIK-CSKARUKUSA-N 303.789 4.710 0 40 DJAB C[C@@H](NC(=O)Cc1ccccc1Cl)c1cccc2ccccc12 14601962 HRWQHQXRYLDFHQ-CQSZACIVSA-N 323.823 4.913 0 40 DJAB COc1ccc(OC)c(CN[C@H](C)c2cccc3ccccc23)c1 25364064 IOTMGINWJQENIO-OAHLLOKOSA-N 321.420 4.708 0 40 DJAB CC[C@H](C)Nc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)n1 36613448 NXWWBANYMMHZRQ-NSHDSACASA-N 309.335 4.681 0 40 DJAB CCc1ccc(NC(=O)CN[C@@H](C)c2ccc(C(C)C)cc2)cc1 40161547 YPNPEHZHKIUNDY-INIZCTEOSA-N 324.468 4.662 0 40 DJAB Cc1ccc(-c2nn3c(NC4CCCC4)cc(C)nc3c2C)cc1 40216935 VCEJMPCLFYVIAA-UHFFFAOYSA-N 320.440 4.676 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1ccc2c3c(cccc13)CC2 59463105 LVKJVOBJALWXGU-UHFFFAOYSA-N 307.780 4.844 0 40 DJAB O[C@@H](c1cnc2ccccc2c1)c1ccc(Cl)cc1Cl 68855838 GGBRXABXWUUODH-INIZCTEOSA-N 304.176 4.623 0 40 DJAB FC(F)(F)Oc1c(Cl)cc(Br)cc1Cl 95215491 AOXSWZIJQSPEEI-UHFFFAOYSA-N 309.896 4.655 0 40 DJAB in-vitro Fc1c(F)c(OC(Cl)(Cl)Cl)c(F)c(F)c1Cl 95215576 JEMBHIQIJDPXIE-UHFFFAOYSA-N 317.880 4.603 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2cc(C)cc(C)c2)cc1 113969753 NSLXQEVNXKPXQI-IBGZPJMESA-N 311.425 4.662 0 40 DJAB Cc1ccccc1CSCC(=O)NC(C)(C)CC(C)(C)C 223397049 ZTMHTPPETMRIIY-UHFFFAOYSA-N 307.503 4.559 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(Cl)c(Cl)c1 364461 DVNKDERLAQRKFQ-MRXNPFEDSA-N 320.219 4.801 0 40 DJAB ClC(Cl)(Cl)C(Nc1ccccc1)Nc1ccccc1 365195 QLGMTPWOMVVRJP-UHFFFAOYSA-N 315.631 4.907 0 40 DJAB Fc1ccc(-c2csc(N3CC[C@@H](c4ccccc4)C3)n2)cc1 381832 GGNVUUYFBLWSNA-MRXNPFEDSA-N 324.424 4.943 0 40 DJAB CC[C@@](O)(c1ccccc1)[C@@H](c1ccccc1)c1ccccn1 1641570 KUBRLJSAJBZZKM-LEWJYISDSA-N 303.405 4.511 0 40 DJAB biogenic,in-vitro Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccccc3)nc21 2741109 QQGRCIZQLPYIRV-UHFFFAOYSA-N 317.314 4.532 0 40 DJAB CC(C)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 6372561 PHVOPCGLCHIZBQ-ZDUSSCGKSA-N 317.816 4.869 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)Nc1cccc2c1CCCC2 15302646 UGFYGYPOUWWXNI-UHFFFAOYSA-N 318.420 4.618 0 40 DJAB C[C@@H]1c2ccsc2CCN1C(=O)Nc1cccc(Cl)c1 17743173 NLEUIHOBTSWRTR-SNVBAGLBSA-N 306.818 4.553 0 40 DJAB CSc1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1 26896917 WAGDYCGMWCLFIH-UHFFFAOYSA-N 300.814 4.915 0 40 DJAB Cc1cc(N2CCCCC2)ncc1[C@@H]1CCCCN1CC(C)C 72219242 CLKXYWNZMZOTKY-IBGZPJMESA-N 315.505 4.563 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2CN2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)C1 100650976 ZZXYJYCEOKXSBN-IDPBPBMLSA-N 318.549 4.745 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C(=O)C[C@]12C 118925759 IFHKDUOXEKUXGA-JHGMSEHPSA-N 316.485 4.803 0 40 DJAB Cc1ccc2nc(-c3c(F)c(F)c(F)c(F)c3F)sc2c1 216749528 XZGMHYRCVRDBTQ-UHFFFAOYSA-N 315.266 4.967 0 40 DJAB Cc1ccc(/C=C/C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 223402934 JRNGGRDIQZSIAQ-ZGKFYVQTSA-N 307.437 4.811 0 40 DJAB CCC[C@@H](C)NC(=S)Nc1cccc(-c2csc(C)n2)c1 225180557 PWAYXZDFFREIAM-LLVKDONJSA-N 319.499 4.594 0 40 DJAB CC(C)OC(=O)c1ccc(Nc2cccc3ccccc23)c(N)c1 225421509 WDKNXGHVCLLIHO-UHFFFAOYSA-N 320.392 4.731 0 40 DJAB CCCC[C@](C)(OCC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1 225698043 DXHRPLPAKLSWQQ-KXBFYZLASA-N 321.461 4.788 0 40 DJAB O=C(Nc1cccc2ncccc12)c1ccc(Cl)c(Cl)c1 556457 HWHSNUBQNHBCHL-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CCn1c(SCc2ccccc2Cl)nnc1-c1ccco1 560657 UORXWEVFBUOKDO-UHFFFAOYSA-N 319.817 4.504 0 40 DJAB CCOc1ccc([C@@H]2Nc3c(C)cccc3-c3cc(C)nn32)cc1 818128 XRSQFHCCMYRKDL-HXUWFJFHSA-N 319.408 4.538 0 40 DJAB CSc1ccccc1CCC(=O)c1cc(F)c(F)c(F)c1 2516639 NXIWFGWYDQBSID-UHFFFAOYSA-N 310.340 4.641 0 40 DJAB Cc1ccc2c(c1)S[C@H](CC(=O)c1ccc(F)cc1)S2 4568158 RNDWIZAYDSBPBU-MRXNPFEDSA-N 304.411 4.931 0 40 DJAB Fc1ccc([C@@H]2CC(c3ccco3)=NN2c2ccccc2)cc1 4851462 QVGADSAEXXGQMO-SFHVURJKSA-N 306.340 4.774 0 40 DJAB aggregator CCc1ccc2occ(CC(=O)Nc3ccccc3Cl)c2c1 6809747 QSFSEHHUFMMDMQ-UHFFFAOYSA-N 313.784 4.830 0 40 DJAB CN(Cc1cccc(Cl)c1)C(=O)C12CC3CC(CC(C3)C1)C2 6935332 SBTIDTGTQSREBA-UHFFFAOYSA-N 317.860 4.515 0 40 DJAB CC(C)Oc1ccc([C@H](N[C@@H]2CCOC(C)(C)C2)C(C)C)cc1 8990827 OSQKXYXKELABIZ-IEBWSBKVSA-N 319.489 4.718 0 40 DJAB Cc1ccc(Oc2cccc(NC(=O)c3ccco3)c2)cc1C 9668170 JZRBERPAXBVYOI-UHFFFAOYSA-N 307.349 4.941 0 40 DJAB CCOc1ccccc1NC(=O)C1(c2cccs2)CCCC1 12157896 XRAGCIRXZGNQLN-UHFFFAOYSA-N 315.438 4.597 0 40 DJAB CCc1ccc(N2C(=O)CS[C@@H]2c2ccccc2Cl)cc1 17198423 AHOBJSSNSGCCLT-QGZVFWFLSA-N 317.841 4.681 0 40 DJAB COc1ccc2c(C)c(-c3nc(-c4ccc(C)cc4)no3)oc2c1 32913470 GGWVLDMRBRANST-UHFFFAOYSA-N 320.348 4.775 0 40 DJAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccccc2C)cc1 44901555 RRNXEHIXCGLODC-LJQANCHMSA-N 311.425 4.521 0 40 DJAB Cc1cc(Sc2ccccc2)ncc1[C@H](N)c1ccccc1 72223190 NCCMDLFAVJFGIB-LJQANCHMSA-N 306.434 4.589 0 40 DJAB Cc1ccc2nc(-c3ccc(Cl)cc3Br)[nH]c2c1 73638138 KICPROWRZRMUJH-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CC(C)c1ccc(NC(=O)COc2ccc3c(c2)CCCC3)cc1 96586434 KQKBSGOBNVHFER-UHFFFAOYSA-N 323.436 4.706 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@H](CC)Oc1ccc(C)c(C)c1 224451242 ZEKZMSVFNUZKRB-MJGOQNOKSA-N 319.489 4.793 0 40 DJAB C[C@@H]1[C@@H](NC(=O)Nc2cccc(C(F)(F)F)c2)CCC[C@H]1C 254877179 WSGSZFKVDXORQE-SUNKGSAMSA-N 314.351 4.652 0 40 DJAB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)c1ccccn1 67948 PAKXZFNYZMOIEJ-UHFFFAOYSA-N 322.795 4.582 0 40 DJAB CCCCCNC(=O)[C@H](Sc1ccccc1)c1ccccc1 2740354 KCVFQWIGVLWIEP-GOSISDBHSA-N 313.466 4.826 0 40 DJAB CCc1ccccc1NC(=O)c1cc(Cl)sc1Cl 4173491 SBCJPLWFHWCFTG-UHFFFAOYSA-N 300.210 4.870 0 40 DJAB CC(=O)O[C@H]1c2ccccc2N[C@H](c2cccs2)C1(C)C 5606398 YUJZOYKBEAAFOL-CVEARBPZSA-N 301.411 4.545 0 40 DJAB Cc1cccc(NC(=O)Nc2nnc(C3CCCCC3)s2)c1 28226766 AWUARWGKNCOXPS-UHFFFAOYSA-N 316.430 4.538 0 40 DJAB C[C@@H](NC(=O)Cc1cccs1)c1ccc(-c2ccccc2)cc1 32978399 LGONHTUKYCCELJ-OAHLLOKOSA-N 321.445 4.835 0 40 DJAB Fc1cccc([C@H]2CCCN2Cc2ncc(-c3ccccc3)o2)c1 40153831 VAMCGPCNAFAGSX-GOSISDBHSA-N 322.383 4.818 0 40 DJAB O=C(c1cc(F)c(F)c(F)c1)c1ccc(Cl)cc1Cl 63005256 OIGYAOJHVCRJGQ-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc(C)c(Cl)c2)cc1C 222747766 ANBXFYOEOHSXGI-UHFFFAOYSA-N 301.817 4.837 0 40 DJAB Cc1ccc(C(=O)N[C@H](C)CC(C)(C)c2ccccc2)c(C)c1 222975374 CBLGGESSIDAVFH-QGZVFWFLSA-N 309.453 4.790 0 40 DJAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCC1=CCCCC1 224454161 HQYNQUSKYRYVOI-IBGZPJMESA-N 323.436 4.614 0 40 DJAB CC[C@@H](NC(=O)CCc1ccc(Cl)cc1)c1ccc(C)cc1 225306467 LBZYNQNZSOYYCU-GOSISDBHSA-N 315.844 4.849 0 40 DJAB CCC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C 260619335 JYWZGXMZCSXWQQ-ZBFHGGJFSA-N 303.446 4.649 0 40 DJAB O=C(CCC(=O)c1cccc(Cl)c1Cl)c1cccs1 409051087 IMNOIMLFZADUKR-UHFFFAOYSA-N 313.205 4.901 0 40 DJAB O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1 346806 FSNKRMKVWDSMAZ-UHFFFAOYSA-N 309.315 4.884 0 40 DJAB CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1 546351 JVDNQLQKHQWXDO-UHFFFAOYSA-N 307.393 4.849 0 40 DJAB Cc1ccc(NC(=O)CCCOc2ccc(C)cc2C)c(C)c1 1913867 MMZNUPDKGUDZAQ-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB CCC(=O)Oc1ccccc1[C@@H]1OC[C@H]2[C@@H](C)C=C(C)[C@@H]1[C@H]2C 5443678 JIMCKQMOIJWJJV-WSRIDEHXSA-N 314.425 4.538 0 40 DJAB Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1Cl 6866281 RUNDGBMYSJNTNS-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB CCc1ccccc1NC(=O)[C@H](CC)Oc1ccc(Cl)cc1 8496567 LHRBOXGEERTUFD-KRWDZBQOSA-N 317.816 4.699 0 40 DJAB C[C@H](NC(=O)N[C@H](C)c1ccccc1)c1cc2ccccc2o1 10208310 NGOGMJGDHMZYTK-KGLIPLIRSA-N 308.381 4.554 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1cc(C2CC2)nc2ccccc12 12759643 HQSJYYBCLLPZMQ-UHFFFAOYSA-N 320.367 4.812 0 40 DJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c1 13710555 VFAKTGUIECPYSL-GFCCVEGCSA-N 321.779 4.502 0 40 DJAB Cc1ccc2nc(-c3ccc(NC(=O)C(C)(C)C)cc3)oc2c1 14257916 FAKTXSROQLANLQ-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB Cc1cccc(NC(=O)CCc2ccc(-c3ccc(F)cc3)o2)c1 15867414 KYUPYROHBOFJDH-UHFFFAOYSA-N 323.367 4.965 0 40 DJAB CCCCCNc1cc(C)nc2c(-c3ccc(C)cc3)c(C)nn12 23114993 QLKIXQXKQQSWHK-UHFFFAOYSA-N 322.456 4.924 0 40 DJAB CSc1cccc(NC(=O)CCc2ccccc2Cl)c1 23235754 KBJUABCPJCDOLX-UHFFFAOYSA-N 305.830 4.633 0 40 DJAB Cc1cc(C)c2oc(Nc3nc4c(N)cc(C)cc4s3)nc2c1 57352554 LHICWHJNOMLZJN-UHFFFAOYSA-N 324.409 4.689 0 40 DJAB Cc1cc(Cl)ncc1[C@H]1CCCCN1C(=O)OC(C)(C)C 72217869 MBPSKOSGAHPILD-CYBMUJFWSA-N 310.825 4.506 0 40 DJAB CCc1ccc(CC(=O)N[C@H](CC(C)C)c2ccccc2)cc1 223165731 GVEWHMGMARMAOP-HXUWFJFHSA-N 309.453 4.695 0 40 DJAB Cc1cccc(CCCNC(=S)Nc2ccc(Cl)cc2)c1 225390911 XAHITXAUOLMAAF-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB Cc1ccc(Oc2ccc(NC(=O)c3ccc(N)cc3)cc2)cc1 227023 UQVLBGWXSBHWII-UHFFFAOYSA-N 318.376 4.622 0 40 DJAB Cc1nc2cccc(C(=O)Oc3cc(C(C)C)ccc3C)c2o1 269563 HQATVEOPLUWAQT-UHFFFAOYSA-N 309.365 4.787 0 40 DJAB O=C(NC1CCCCC1)c1cc(-c2ccco2)nc2ccccc12 997968 DGUFGGNSBQXPCI-UHFFFAOYSA-N 320.392 4.557 0 40 DJAB O=C(N(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl 1669527 JQVZXTCBSIOSRL-UHFFFAOYSA-N 314.599 4.722 0 40 DJAB Cc1ccc(C)c(C(=O)CCc2cccc(Br)c2)c1 2516715 RPPINRGGRISFEC-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB Brc1ccccc1-c1csc(-c2ccccn2)n1 3325943 HUVFOHJGDUBSEC-UHFFFAOYSA-N 317.211 4.635 0 40 DJAB c1ccc(CC2=NN[C@H](c3cccc4ccccc34)S2)cc1 5515936 JBEWDGXEPIFZDE-IBGZPJMESA-N 304.418 4.731 0 40 DJAB O=C(Nc1c(F)cccc1F)c1ccc(Cl)c(Cl)c1 6786419 OETNTGWHKAQUDY-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCCCCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1 7261319 GTFUDVVKROTGQC-UHFFFAOYSA-N 307.821 4.888 0 40 DJAB Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cccs2)cc1 7884831 SSBDPEAEARDBCC-GOSISDBHSA-N 320.417 4.828 0 40 DJAB CC(C)CCNc1ncnc2cc(-c3ccc(F)cc3)sc12 8344322 NLLUYWFROIYUGH-UHFFFAOYSA-N 315.417 4.955 0 40 DJAB CC[C@H](C)C(=O)Nc1nc(-c2ccc(Cl)cc2)c(C)s1 12766553 GUNZLBUCBQWQFX-VIFPVBQESA-N 308.834 4.757 0 40 DJAB CCC(=O)Nc1ccc([C@@H](C)NCc2ccc(Cl)s2)cc1 30640258 IAYDPFGVZNIIID-LLVKDONJSA-N 322.861 4.601 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N(C)c1ccccc1 44902365 JRJCZXDQRNZHNS-MRXNPFEDSA-N 319.857 4.874 0 40 DJAB COc1ccc2cc(CNCc3cc4ccccc4[nH]3)ccc2c1 58474256 TXJLUHAXRQWPNA-UHFFFAOYSA-N 316.404 4.620 0 40 DJAB Cc1ccc(CN(C(=O)Nc2c(C)cccc2C)C(C)C)o1 65614600 XBLAVQQFYXTVFD-UHFFFAOYSA-N 300.402 4.647 0 40 DJAB CC(C)c1cccc(NC(=S)N2c3ccccc3C[C@H]2C)c1 72332228 CJVBYYOSZPNGQY-CQSZACIVSA-N 310.466 4.958 0 40 DJAB Fc1cc(C(F)(F)F)c(Cl)c(Br)c1Cl 91251926 WRGLJKWUXDQTOI-UHFFFAOYSA-N 311.887 4.914 0 40 DJAB Oc1nc2c(s1)[C@@H](c1ccccc1)[C@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 169305388 KPJXVODWPNPRQB-QMVSFRDZSA-N 315.463 4.501 0 40 DJAB Cc1ccc(C)c(C(=O)NCCCc2cccc3ccccc23)c1 224118944 PEMMYFGWPCBZTG-UHFFFAOYSA-N 317.432 4.819 0 40 DJAB Cc1cccc(C[C@H](Sc2ccc(Cl)cc2)C(=O)O)c1C 225024008 JXCLNXODAXZZJO-INIZCTEOSA-N 320.841 4.745 0 40 DJAB CCN(CC)CC[C@H](C)OC(c1ccccc1)c1ccccc1 1770127 XXCWBAVZJKEYFK-SFHVURJKSA-N 311.469 4.913 0 40 DJAB COP(=O)(OC)[C@H](Nc1cc(C)ccc1C)c1ccccc1 2317107 RNSUQKNCYFOJJT-KRWDZBQOSA-N 319.341 4.900 0 40 DJAB C[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1 3366021 FNWITGMJMRPZSR-ZDUSSCGKSA-N 321.342 4.515 0 40 DJAB O=C(NCc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 3562449 NSSAELDPPNTIPN-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB O=C(Nc1cccnc1)c1ccc(CSc2ccccc2)cc1 12475939 PHPHZQHOHLKROD-UHFFFAOYSA-N 320.417 4.626 0 40 DJAB Nc1nc(-c2ccccc2F)c(-c2ccnc3ccccc23)s1 13581978 XFRSTLMKCGEHNT-UHFFFAOYSA-N 321.380 4.747 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1Cc2ccccc2S1 14211802 IQHRJDVBGJLTQX-AWEZNQCLSA-N 324.232 4.649 0 40 DJAB Cc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)c(C)c1 17056189 LSEDJFYJZRZCOO-UHFFFAOYSA-N 322.452 4.790 0 40 DJAB C[C@H]1CCCC[C@@H]1N1CCN(Cc2cccc3ccccc23)CC1 19889529 OWTCJCWCRNISDS-AVRDEDQJSA-N 322.496 4.536 0 40 DJAB CCC(CC)C(=O)Nc1ccc(-n2nc(C)c(Cl)c2C)cc1 27925174 JRWFQAHFQRCHFZ-UHFFFAOYSA-N 319.836 4.517 0 40 DJAB Cc1cccc(/C=C(/C(=O)NCc2ccco2)c2cccs2)c1 32894990 XKUGSEPXDCQOLQ-SFQUDFHCSA-N 323.417 4.507 0 40 DJAB CC(C)(C)CC(C)(C)c1ccc(OCC2CCNCC2)cc1 42782870 GYBUSOUAKDZULX-UHFFFAOYSA-N 303.490 4.779 0 40 DJAB Cc1cc(CNC(=O)Nc2ccc(C(C)(C)C)cc2)c(C)o1 70640542 TYLKJZMEXIBGFZ-UHFFFAOYSA-N 300.402 4.516 0 40 DJAB C[C@H]1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1 100490413 NFNOXYZUWXRCNE-VIFPVBQESA-N 300.452 4.732 0 40 DJAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1SC(F)F 104819677 XYTILUMIXYZNPP-SDDRHHMPSA-N 311.397 4.766 0 40 DJAB O=C(CCC(=O)c1cccs1)c1cc(Cl)cc(Cl)c1 409052530 UOFGFMKNQZJTMA-UHFFFAOYSA-N 313.205 4.901 0 40 DJAB O=C(OCc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 409196868 RPZYDNZKSXDCRW-UHFFFAOYSA-N 304.817 4.600 0 40 DJAB Cc1ccc(C)c(OC(=O)c2cccc(C(F)(F)F)c2)c1C 3400183 OLUQBIPTRVHMCU-UHFFFAOYSA-N 308.299 4.850 0 40 DJAB CCCc1cc(-c2oncc2-c2ccccc2)c(O)cc1OC 4025015 GZPJNBWPOWLMHR-UHFFFAOYSA-N 309.365 4.675 0 40 DJAB biogenic CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1 4762803 GDLLFWFTHADVGH-UHFFFAOYSA-N 309.453 4.687 0 40 DJAB COc1ccc(/C=C/c2nc3cc(C)ccc3s2)c(OC)c1 7716555 CEUQHIQKENLPJK-RMKNXTFCSA-N 311.406 4.792 0 40 DJAB C[C@@H]1C(=O)Nc2ccc(-c3csc(-c4cccs4)n3)cc21 8297172 XHCAGXLKOMJJNO-VIFPVBQESA-N 312.419 4.594 0 40 DJAB Cc1ccc(-c2csc(NC(=O)C3CCCCC3)n2)cc1 8318984 BZPMKUICGKNFRR-UHFFFAOYSA-N 300.427 4.637 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccccc1C(C)C 9695543 IGAKZGRFBBHTQJ-SFHVURJKSA-N 311.425 4.915 0 40 DJAB C[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 15648964 CQJWEOIEUCMVTO-SECBINFHSA-N 312.171 4.624 0 40 DJAB O=C(C[C@@H]1C=CCC1)Nc1ccc(-c2nc3ccccc3o2)cc1 21531162 CHLLSYBYBGGKHS-CQSZACIVSA-N 318.376 4.790 0 40 DJAB Cc1ccc(-c2nc(CSc3ccc(Cl)cc3)no2)cc1 40050113 UNCLOSJUUBITHH-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB Cc1cc(Nc2ccc(C(=O)OC(C)C)cc2)nc2ccccc12 40400826 ZQSZBSMOHKKYNJ-UHFFFAOYSA-N 320.392 4.852 0 40 DJAB c1ccc(-c2cnc(CN3CCC[C@H]3c3ccsc3)o2)cc1 48234750 JNGYMEVZOOQQBK-INIZCTEOSA-N 310.422 4.740 0 40 DJAB OCc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 49934278 JFALEOOLDPQBEJ-UHFFFAOYSA-N 317.599 4.718 0 40 DJAB CCc1ccc(CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 223297827 RCPMRLCGZHRDCJ-UHFFFAOYSA-N 308.208 4.737 0 40 DJAB Cc1ccc2n1-c1ccccc1CN=C2CSc1ccccc1 225374438 BEWGCYDJFINNRB-UHFFFAOYSA-N 318.445 4.881 0 40 DJAB C[C@@H](NC(=O)NC1CCCCC1)c1ccc(C(C)(C)C)cc1 225755281 VJCAVDGFTKBXRR-CQSZACIVSA-N 302.462 4.677 0 40 DJAB CC1CCN(c2nc(-c3ccccc3F)nc3ccccc23)CC1 215379 QLWQYQSKIFKLDI-UHFFFAOYSA-N 321.399 4.672 0 40 DJAB Cc1cc2n(n1)[C@H](c1c(F)cccc1Cl)Nc1ccccc1-2 817697 UNDVUCWWVOAOJI-QGZVFWFLSA-N 313.763 4.623 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)Nc1cn(C)c2ccccc12 5265850 WIZWKYWSLZSQRN-UHFFFAOYSA-N 313.788 4.784 0 40 DJAB CCOc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1 6340990 NYUMBRHRVMGISA-UHFFFAOYSA-N 315.438 4.668 0 40 DJAB O=C(N[C@@H](c1ccccc1)C1CC1)c1ccccc1C(F)(F)F 11201982 PDUIQUOZOMRPKT-INIZCTEOSA-N 319.326 4.587 0 40 DJAB c1ccc(-c2cc(CSc3nc4ccccc4o3)on2)cc1 14139827 DRIDRQZOYQTGCQ-UHFFFAOYSA-N 308.362 4.775 0 40 DJAB C[C@@H](c1ccccc1)n1c(CN2CCCCC2)nc2ccccc21 21783128 KLGLQUDDEUVFIY-KRWDZBQOSA-N 319.452 4.632 0 40 DJAB Cc1ccc(C(=O)N(C)[C@H](C)c2cc3ccccc3o2)cc1C 32753932 JHERCZXBTZOVMQ-OAHLLOKOSA-N 307.393 4.883 0 40 DJAB Cc1cccc2cc(CN[C@@H](C)Cc3ccco3)c(Cl)nc12 58098835 LINXJGRLFANCEH-ZDUSSCGKSA-N 314.816 4.510 0 40 DJAB CC(C)(C)c1ccc(CNCc2csc(C3CC3)n2)cc1 69876859 XBPMANZGYGNVOF-UHFFFAOYSA-N 300.471 4.608 0 40 DJAB CSc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1 71761252 DKXRDKOLQGWOBA-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB Cc1cc(Cl)cc2c(Nc3cccc(C(=O)O)c3)ccnc12 78401468 YHMIEKZHGVNYOG-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB Cc1cc(C)c(C[S@](=O)[C@@H](C)c2ccccc2F)c(C)c1 95948880 VAOJRHSGBASQNG-YCRPNKLZSA-N 304.430 4.761 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)NCc1cccc2ccccc12 222826496 WWQAHKOBDTXRGC-JLHYYAGUSA-N 321.807 4.823 0 40 DJAB CC[C@@H](C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO 238757761 CWVNYXDUEQFYMM-YDGZXZOGSA-N 320.517 4.865 0 40 DJAB biogenic c1cncc([C@@H]2CCC[C@H](Nc3cccc4ncccc34)C2)c1 502464455 SAIFODOXEFCUFM-WBVHZDCISA-N 303.409 4.768 0 40 DJAB Cc1cccc(-c2nc3nc4ccccc4nc3n2CC(C)C)c1 543277 DAXQUOWURNVEMD-UHFFFAOYSA-N 316.408 4.611 0 40 DJAB CCSc1nc(Cl)c2sc3nc(C)cc(C)c3c2n1 1394803 RBFHJXWZDNZFKL-UHFFFAOYSA-N 309.847 4.622 0 40 DJAB CC(C)(C)C1=C[C@H](c2ccccc2)[C@@H]2CCCC[C@@]23OCCN13 2227632 PKMKJGOXZVPWQD-LVCYWYKZSA-N 311.469 4.933 0 40 DJAB COc1ccccc1CCC(=O)c1cccc(C(F)(F)F)c1 2516473 MRMBDULAQJGHNN-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1 3256278 JWJJBNLDNFXLNE-UHFFFAOYSA-N 308.381 4.747 0 40 DJAB Cc1cccc2sc(NC(=O)C[C@H](C)c3ccccc3)nc12 4696354 PROXNNGAFLJTPV-ZDUSSCGKSA-N 310.422 4.737 0 40 DJAB Clc1ccc(-c2[nH]nc3c2Cc2ccccc2-3)cc1Cl 5386901 XCSHFRBILLILOQ-UHFFFAOYSA-N 301.176 4.955 0 40 DJAB Cc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)c(C)c1 7995894 DCMHXPGKZUBBMI-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(Cl)cc1C 20108129 HEKKCGHFKJLCGT-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3c(C)cccc3C)no2)cc1C 27583514 HFVOGXYZFHAEIM-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB Cc1cc(S[C@@H](C)c2nc(C(C)C)no2)nc2ccccc12 27777704 QPSORGSXSMHWTM-LBPRGKRZSA-N 313.426 4.903 0 40 DJAB Cc1cc(F)ccc1NC(=O)Nc1cccc(Br)c1 51354364 ZDOORROABHRYQI-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB CC(C)CN1CCCC[C@@H]1c1ccc(NC2CCCC2)nc1 72213980 DILGFCLRKDEGFF-GOSISDBHSA-N 301.478 4.619 0 40 DJAB CCCCN1CCCC[C@@H]1c1ccc(N2CCCCC2)nc1C 72219304 NRWDCJDRFTYQBX-LJQANCHMSA-N 315.505 4.707 0 40 DJAB CCSCCCN1CCc2sccc2[C@H]1c1cccs1 72304828 UDOQKNZPZVKGIN-INIZCTEOSA-N 323.552 4.900 0 40 DJAB O=C(C1CCC1)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 75582416 CDUPTDCYGSDXOS-OAHLLOKOSA-N 311.347 4.559 0 40 DJAB CCc1ccc([C@H](C)NC(=O)/C=C/c2ccc(Cl)cc2)cc1 78457733 CYNABBXJUJEGME-CZAWJFPGSA-N 313.828 4.793 0 40 DJAB CCN(c1ccc(Br)c(F)c1)C1CCCCC1 95915897 ZFFPWXUGPPKVHP-UHFFFAOYSA-N 300.215 4.747 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1c(C)cccc1C 113969911 MKZMWGOGIAQEQI-QGZVFWFLSA-N 311.425 4.716 0 40 DJAB CC[C@H](NC(=O)Cc1cccc(Cl)c1)c1ccc(C)cc1C 223932479 JJMLOAYEJCMCRQ-SFHVURJKSA-N 315.844 4.767 0 40 DJAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1Cl 225406159 IEOHTDAGTCXRHM-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB CCC[C@@](O)(c1ccccc1)[C@@H](c1ccccc1)c1ccccn1 1670647 ZAESWXHOQHZALA-FCHUYYIVSA-N 317.432 4.901 0 40 DJAB Cc1nc(N(C)Cc2ccccc2)c2c3c(sc2n1)CCCC3 6598466 GJOIDCCFBRYZEP-UHFFFAOYSA-N 323.465 4.515 0 40 DJAB CCN(C(=O)c1cc(C)cc(C)c1)c1nc2c(C)cccc2s1 6933599 CRJYEGKDIBPMEM-UHFFFAOYSA-N 324.449 4.888 0 40 DJAB Cc1nc(SCCc2ccccc2)cc(-c2ccccc2)n1 12016918 XIGILNWMAZKMEZ-UHFFFAOYSA-N 306.434 4.787 0 40 DJAB O=C(Cc1ccc2ccccc2c1)Nc1cccc2ncccc12 13011864 TWOQFIREXMGKPK-UHFFFAOYSA-N 312.372 4.569 0 40 DJAB COc1cccc(-c2noc(-c3cccc(OC)c3)c2Cl)c1 13640832 TWMQDGSMNLEZOH-UHFFFAOYSA-N 315.756 4.679 0 40 DJAB COc1ccc(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)cc1 15519747 MJYKBNYKWSTRHK-LBPRGKRZSA-N 311.406 4.540 0 40 DJAB Fc1ccc([C@H](Nc2ccccn2)c2c[nH]c3ccccc23)cc1 19618455 OBIGDXMARAAOSK-FQEVSTJZSA-N 317.367 4.904 0 40 DJAB Cc1ccc(CN(C(=O)CCCc2cccs2)C2CC2)cc1 40070349 QAAFHDAHMAXYHW-UHFFFAOYSA-N 313.466 4.570 0 40 DJAB Cc1ccc(CCC(=O)c2ccc(Br)cc2F)cc1 43212061 HZVDZJBSSYPIER-UHFFFAOYSA-N 321.189 4.712 0 40 DJAB CC(=O)N1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 72217276 WAHVNUUVRLNJGE-KRWDZBQOSA-N 318.486 4.580 0 40 DJAB C[C@H]1CCCC[C@H]1NC(=O)C12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2 102443140 UQEGAUNWLNQPQJ-GQTJBOHXSA-N 303.490 4.678 0 40 DJAB CCCC[C@H](CC)CNC(=O)COc1cc(C)ccc1C(C)C 225114798 LDOQJJZWQQXTKW-KRWDZBQOSA-N 319.489 4.830 0 40 DJAB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OC(C)C)c(C)c1 225739850 BUISKRNTLMTODV-IBGZPJMESA-N 321.461 4.706 0 40 DJAB CCCC[C@H](C(=O)O)N1c2c(C)cccc2[C@H](C)CC1(C)C 260616322 ILLBLMVFCCQQDK-GDBMZVCRSA-N 303.446 4.731 0 40 DJAB Cc1ccccc1Oc1ccc(NC(=S)NC(C)(C)C)cc1 408585582 GMIUCPZXNGYHFK-UHFFFAOYSA-N 314.454 4.872 0 40 DJAB CCc1ccc(-n2c(C)nnc2SCc2ccc(C)cc2)cc1 479246 ZAMYGILWIGIQJB-UHFFFAOYSA-N 323.465 4.739 0 40 DJAB CC(=C/c1ccccc1)/C=C1/SC(=O)N(c2ccccc2)C1=O 1188206 BHIRNHKCSBPUQL-XSZMWJROSA-N 321.401 4.874 0 40 DJAB Cc1ccc(C(=O)[C@H](C)Oc2cccc3c2OC(C)(C)C3)cc1C 2640434 MYGDHLYCOSAFDQ-HNNXBMFYSA-N 324.420 4.667 0 40 DJAB Cc1cccc(NC(=O)[C@H]2[C@@H](c3ccccc3)C2(Cl)Cl)c1 3058346 UPTDKHXVIIBWJS-HUUCEWRRSA-N 320.219 4.521 0 40 DJAB CCCC[C@H](CC)CNC(=O)CSc1ccc(Cl)cc1 3155928 ZJSGMDDNIAVFBZ-ZDUSSCGKSA-N 313.894 4.765 0 40 DJAB COC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(c1ccccc1)c1ccccc1 4146925 BOZWAKWZQFHBHI-UYWIDEMCSA-N 320.432 4.654 0 40 DJAB CCN(C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1C 4550269 NRLZVYHRXMEPOR-UHFFFAOYSA-N 308.208 4.969 0 40 DJAB c1ccc2c(c1)N[C@H]1C3(CC[C@H]4CCCC[C@@]241)SCCS3 4825030 QCIIFWZRQHGADD-XYPHTWIQSA-N 317.523 4.879 0 40 DJAB Cc1cc(Cl)ccc1O[C@H](C)c1nnc(-c2ccccc2)o1 5960694 AGUJPQKSFBCYMZ-GFCCVEGCSA-N 314.772 4.838 0 40 DJAB CCN(C(=O)c1ccc(C)cc1)c1nc2c(C)cccc2s1 6945657 ULTCUQRWFBPWAZ-UHFFFAOYSA-N 310.422 4.580 0 40 DJAB COc1cccc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)c1 7609887 XUFMYFTYHOOIBJ-KRWDZBQOSA-N 317.816 4.727 0 40 DJAB CCCOc1ccccc1NC(=O)c1ccccc1C(F)(F)F 9458802 OKZSIDVDRCEJIJ-UHFFFAOYSA-N 323.314 4.747 0 40 DJAB Cc1nc(NC(=O)c2ccccc2F)sc1-c1ccccc1 29921640 RPPCZYKBVNOYRB-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB C[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1 58162917 ZDPOJIDQFHZUOB-CYBMUJFWSA-N 317.429 4.816 0 40 DJAB O=C(c1cccc(Br)c1)c1cccc2ccccc12 70941177 CVHRTWITDLPMRK-UHFFFAOYSA-N 311.178 4.833 0 40 DJAB CCOC(=O)c1ccc2nc(-c3cccc(Cl)c3)sc2c1 73740406 IHMBJYICODOLFN-UHFFFAOYSA-N 317.797 4.793 0 40 DJAB COc1ccc2cc(C(=O)c3ccc(F)c(Cl)c3)ccc2c1 95917086 QTRFKUUWQCYNBP-UHFFFAOYSA-N 314.743 4.872 0 40 DJAB COc1cc(Nc2nc(Cc3ccsc3)cs2)ccc1F 96124517 QFVZLIAKJYVRKE-UHFFFAOYSA-N 320.414 4.687 0 40 DJAB c1ccc([C@]23N=N[C@@](c4ccccc4)([C@H]4CC[C@@H]42)[C@H]2C[C@@H]23)cc1 101043460 FWXPESVBGZKFCH-PXQJOHHUSA-N 300.405 4.919 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2cc(C)ccc2C)cc1 113969743 QSACGCZSMIPULO-IBGZPJMESA-N 311.425 4.662 0 40 DJAB C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C)O)CC1=O 118916987 QCWCXSMWLJFBNM-VTHHFZKPSA-N 318.501 4.595 0 40 DJAB O=C(NCCCc1ccccc1Cl)Nc1cccc(Cl)c1 222628843 HUURSKOOGWDAIO-UHFFFAOYSA-N 323.223 4.748 0 40 DJAB CCCC[C@H](CC)CNC(=O)CSCc1ccccc1C 223397343 NNUCZVDNTXRBOI-INIZCTEOSA-N 307.503 4.561 0 40 DJAB CCC1(CC)C[C@@H](NC(=O)C2CCCCC2)c2ccccc2O1 225584291 SWOCAGZUBPRQPL-QGZVFWFLSA-N 315.457 4.766 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@H]2CCCC[C@@H]2C)c1 228971390 UBIKWLBPKDQQCE-GJZGRUSLSA-N 304.434 4.710 0 40 DJAB Cc1cccc(NC(=O)NC(=S)c2cccc3ccccc23)c1 408732448 RQFWIDBIPNXOPD-UHFFFAOYSA-N 320.417 4.645 0 40 DJAB CCc1c(-c2ccccc2)[nH]c2cccc(C(F)(F)F)c2c1=O 685938551 OACTYTLBXRFDDD-UHFFFAOYSA-N 317.310 4.776 0 40 DJAB COc1ccc(-c2coc3c(C)c4oc(=O)cc(C)c4cc23)cc1 489105 KHZVTSFDVDNFMD-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic CCCCc1ccc(C(=O)CCN2CC[C@@H]3CC[C@@H](C3)C2)cc1 4958180 SNFKPHYOEJSMPB-OALUTQOASA-N 313.485 4.724 0 40 DJAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(C)C)cc1 5127072 UWRVUKMDFFMSRS-UHFFFAOYSA-N 323.845 4.573 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(Br)cc2Cl)c1 6260143 VAHSSISCDFURNE-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB CCOc1cc(CN[C@@H](C)CC)ccc1OCc1ccccc1 8326734 PSIUKFXVSFQTRL-INIZCTEOSA-N 313.441 4.552 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1c(F)cccc1F 9458847 GNHYNPPKNCKHRY-UHFFFAOYSA-N 323.770 4.995 0 40 DJAB O=C(Nc1ccc(Cl)cc1)N(C1=NCCC1)c1ccccc1 10165972 XDGYKQJMTJVRHK-UHFFFAOYSA-N 313.788 4.571 0 40 DJAB CCc1ccc(NC(=O)[C@@H](CC)Oc2cc(C)cc(C)c2)cc1 11637184 DROUXCDSODRNMU-LJQANCHMSA-N 311.425 4.662 0 40 DJAB COc1ccc(-c2c(C)nn3c2N=C(C)C[C@@H]3c2ccco2)cc1 17055744 FZEKJEUBPJGONS-MRXNPFEDSA-N 321.380 4.546 0 40 DJAB Clc1ccc(CN2CC=C(c3nc4ccccc4[nH]3)CC2)cc1 26279404 LVNLYIFCFLRMMH-UHFFFAOYSA-N 323.827 4.506 0 40 DJAB CCCCCC[C@H](CC(=O)Nc1nccs1)c1ccco1 26962181 ONDHGYCBXMQEMT-CYBMUJFWSA-N 306.431 4.819 0 40 DJAB Cc1cc(-c2nc3cccc(Cc4ccccc4)c3o2)ccc1N 57352779 JTJSXPSZSCZXFE-UHFFFAOYSA-N 314.388 4.976 0 40 DJAB COc1ccc(C)c(NC(=S)Nc2cccc(SC)c2)c1 71761305 BYIGUKNXLVHSJI-UHFFFAOYSA-N 318.467 4.534 0 40 DJAB CC(C)c1ccc(CCC(=O)NCCSC2CCCC2)cc1 222679640 BSKBTNNIUAXUID-UHFFFAOYSA-N 319.514 4.535 0 40 DJAB CCCCS[C@@H](C)C(=O)Nc1ccccc1-c1ncc(C)o1 585124682 MSRJDKSSJCOEIB-ZDUSSCGKSA-N 318.442 4.510 0 40 DJAB Cc1cc(C)c(C(=O)Nc2nc(-c3ccccc3)cs2)c(C)c1 141078 PXYILSKJGPCFQK-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB COc1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1 1640125 VHYMJKKUUDERBR-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB CCN(CC)CCCCCCCNc1nccc2ccccc12 1666882 GRORIRJKZDORDY-UHFFFAOYSA-N 313.489 4.939 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(C)c(C)cc12 2042683 UYDGSKITKHBLJO-QGZVFWFLSA-N 313.489 4.774 0 40 DJAB Cc1ccc(C(=O)c2cccc(CN3CCCCC3)c2)cc1C 2515015 WSSWXIJQSJGXAG-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB Cc1cccc(C(=O)CCc2ccc(Br)cc2)c1C 2516765 JOXABNBQFHAYAE-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB C[C@H]1CCCC[C@@H]1NC(=O)C(c1ccccc1)c1ccccc1 6183687 RMZNOEVUDYPOSF-LPHOPBHVSA-N 307.437 4.513 0 40 DJAB O=C1C[C@@H](c2cc(F)cc(F)c2)c2ccc3ccccc3c2N1 6820230 AJTCBQZPFHOVML-KRWDZBQOSA-N 309.315 4.592 0 40 DJAB Cc1nc2ccccc2c(C)c1C(=O)Nc1ccccc1Cl 8316200 QMNGYRKKFDGZTQ-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB CC[C@@H](C)NCc1ccccc1OCc1ccc(Cl)cc1 8326040 VZUUJJSMKOVPLC-CQSZACIVSA-N 303.833 4.807 0 40 DJAB CC[C@H](C)NCc1ccc(OCc2ccccc2Cl)cc1 8326750 DWHRYRVKZNPFQV-AWEZNQCLSA-N 303.833 4.807 0 40 DJAB COc1cc(C)c(/C=C\C(C)=C\c2cc(C)cc(=O)o2)c(C)c1C 17140124 FBCSXTZRTQBZQM-XTYDYKDCSA-N 324.420 4.999 0 40 DJAB O=C(c1cccc(Cl)c1)N(Cc1ccc2[nH]ccc2c1)C1CC1 32103476 QDPPWGCCWWKHJN-UHFFFAOYSA-N 324.811 4.626 0 40 DJAB Clc1ccccc1SCc1nc(-c2cccs2)no1 58912675 VVOBTDYJHVOUFQ-UHFFFAOYSA-N 308.815 4.744 0 40 DJAB CC(C)C[C@H](CSC(F)(F)F)NCc1cccc(F)c1 95918318 GKKVVFMLDLLTPB-CYBMUJFWSA-N 309.372 4.583 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=S)Nc2c(F)cccc2F)c1 225536791 ZHGLUQDPMAWSCN-GFCCVEGCSA-N 320.408 4.629 0 40 DJAB S=C(NCCCc1ccccc1)Nc1ccc2ccccc2c1 243084756 ISVSVBLGRYRUQQ-UHFFFAOYSA-N 320.461 4.759 0 40 DJAB Cc1nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2s1 409190712 VPEQRXYYYXWNJW-UHFFFAOYSA-N 311.410 4.866 0 40 DJAB C[C@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccn1 539961700 XXWADCUTJMWXCM-HNNXBMFYSA-N 314.392 4.569 0 40 DJAB CC(C)(C)OC(=O)n1cccc1-c1ccc(Br)cc1 1772715878 JEPLBCFIBMLQAJ-UHFFFAOYSA-N 322.202 4.701 0 40 DJAB Cc1nc(Nc2ccccc2F)c2c3c(sc2n1)CCCC3 553305 DDHUXFHYOFZGDC-UHFFFAOYSA-N 313.401 4.761 0 40 DJAB CSc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1 1397868 IISUIBFUGHJUBG-UHFFFAOYSA-N 302.786 4.779 0 40 DJAB CCN(CC)CCCCCN(CC)Cc1cc2ccccc2o1 1816618 NBQNMPMKSDPSRU-UHFFFAOYSA-N 316.489 4.767 0 40 DJAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1F 2763508 WEURSKHFJVKJSX-CYBMUJFWSA-N 315.388 4.529 0 40 DJAB CSc1ccc(Cl)c(C(=O)Nc2cc(F)ccc2C)c1 3408896 KYSLEDWKZZGZLL-UHFFFAOYSA-N 309.793 4.762 0 40 DJAB CC(C)(C)NC(=O)c1oc2ccccc2c1COc1ccccc1 3552410 GFYJFCLWQQKBHO-UHFFFAOYSA-N 323.392 4.540 0 40 DJAB Cc1ccc(/C=C2\SC(=N)N(c3ccc(C)c(C)c3)C2=O)cc1 4189887 SXSXMLJFBHNYJC-JWZKOSBISA-N 322.433 4.668 0 40 DJAB Cc1ccc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)cc1C 4695720 VHQRKGUHDKKQSW-UHFFFAOYSA-N 324.424 4.540 0 40 DJAB CC(C)Cn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O 6419584 PJLRNEFHMANKDH-UHFFFAOYSA-N 322.480 4.505 0 40 DJAB Cc1cc(C)c(NC(=O)c2nc(-c3ccccc3)oc2C)c(C)c1 6786733 DMCNEFONGHGIKJ-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB C[C@H](NCc1ccc(-c2ccc([C@@H](C)O)cc2)o1)c1ccccc1 7540834 UEPUPVDFVCEWJI-JKSUJKDBSA-N 321.420 4.851 0 40 DJAB COc1ccc(-c2nc(NC(=O)CC(C)(C)C)sc2C)cc1 7670656 YFGGSQUJAHROEY-UHFFFAOYSA-N 318.442 4.502 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1 8500126 RMPUDTRMWMGYEP-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)c1cccc2ccccc12 24716970 RQYSFOKBYGSJJV-XGHQBKJUSA-N 306.405 4.664 0 40 DJAB biogenic COc1ccc2cc([C@@H](C)C(=O)Nc3ccc(F)cc3)ccc2c1 24990903 IUPGNZBEAIWKBJ-CYBMUJFWSA-N 323.367 4.730 0 40 DJAB Cc1ccc(C)c(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)c1 27583520 WMSFGGZPIJSQDA-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB C/C(=C/CO)CC[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 31155308 LEOHDQKUMQKLMP-PPQBGEPDSA-N 308.506 4.699 0 40 DJAB biogenic,in-vitro Cc1ccc(CCC(=O)c2ccc(Br)c(F)c2)cc1 43212048 AAZWIJPRQSFTKR-UHFFFAOYSA-N 321.189 4.712 0 40 DJAB CCCN(CC1CCCCC1)C(=O)c1cnc(C(C)(C)C)s1 62281243 NXUSJJOTJHZTPO-UHFFFAOYSA-N 322.518 4.873 0 40 DJAB CCOc1ccc2ccccc2c1CNc1ccc(OC)cc1 106956931 HBCSARUMVKVWQT-UHFFFAOYSA-N 307.393 4.859 0 40 DJAB CC(C)c1ccc(C[C@@H](Oc2ccc(Cl)cc2)C(=O)O)cc1 225045355 BHDXFOPKQXLENP-QGZVFWFLSA-N 318.800 4.538 0 40 DJAB Nc1ccc(Nc2ccc(Oc3ccccc3)cc2)c(C(=O)O)c1 324698361 XJHFCOXPEJTVIK-UHFFFAOYSA-N 320.348 4.503 0 40 DJAB O=C(Nc1coc2ccccc12)c1ccc(C(F)(F)F)cc1 98966 XCHSAKSACZDRTL-UHFFFAOYSA-N 305.255 4.704 0 40 DJAB Cc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C)c1 382457 IHCJREOGRVIQAS-UHFFFAOYSA-N 317.816 4.753 0 40 DJAB Cc1ccc(-c2cnc(NCc3ccc(Cl)cc3)n2C)cc1 4678568 JDRXDVFIMFYMBY-UHFFFAOYSA-N 311.816 4.661 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)c(C)c1 5937452 DVGLSAAWNMBIGB-UHFFFAOYSA-N 307.365 4.870 0 40 DJAB O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1nc(-c2ccccc2)cs1 6338058 WYKZNYYIJWAXLB-NWANDNLSSA-N 312.438 4.575 0 40 DJAB O=C(Nc1ccccc1Cl)c1ccc(-c2ccccc2F)o1 6474228 NIJHUAMUCZEHOK-UHFFFAOYSA-N 315.731 4.991 0 40 DJAB Cc1cc2oc(Nc3ccccc3)c(-c3cccnc3)c2c(=O)o1 6671945 QAOFAFINYZUCIW-UHFFFAOYSA-N 318.332 4.500 0 40 DJAB COc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1Cl 10747849 ZITBWELJCIRWMW-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB COCCSc1nc(-c2cccs2)c(-c2cccs2)[nH]1 12535170 WOZMIZSBURBDNO-UHFFFAOYSA-N 322.480 4.605 0 40 DJAB Clc1ccc(COc2cccc(CNC3CC3)c2)c(Cl)c1 16399594 UQDWZKABWRVWEP-UHFFFAOYSA-N 322.235 4.824 0 40 DJAB c1ccc(C2=N[C@H](c3cccs3)N[C@@H]2c2ccccc2)cc1 16478127 QLWSFZWQNFVVEC-IEBWSBKVSA-N 304.418 4.581 0 40 DJAB CC(C)(C)[C@H]1CCc2nc(NC(=O)c3cccs3)sc2C1 20897404 FWHPDCOFHWSWRH-JTQLQIEISA-N 320.483 4.608 0 40 DJAB CC(C)NC(=O)c1sc2cc(C(C)(C)C)ccc2c1Cl 26688060 OINBZBGFYXDDOF-UHFFFAOYSA-N 309.862 4.990 0 40 DJAB CCCCCCOc1ccc(C(=O)CCCC(=O)OCC)cc1 43214344 DOZSFMBIYQQWBJ-UHFFFAOYSA-N 320.429 4.562 0 40 DJAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1F 44029631 IYQQGFCAXMTCDN-VIFPVBQESA-N 305.403 4.526 0 40 DJAB CSc1nc2ccc(NC(=O)C3CCCCC3)cc2s1 34302 GWMZRYSJTLLFNK-UHFFFAOYSA-N 306.456 4.537 0 40 DJAB Brc1ccc(-c2csc(-c3cccnc3)n2)cc1 171885 LGXAFGTVYJRCNW-UHFFFAOYSA-N 317.211 4.635 0 40 DJAB CCC1(CC)Cc2cc(OC)c(OC)cc2C(c2ccccc2)=N1 329772 JOHBKXCXSSETRP-UHFFFAOYSA-N 323.436 4.656 0 40 DJAB CC[C@@](O)(c1ccccc1)[C@H](c1ccccc1)c1ccccn1 1641572 KUBRLJSAJBZZKM-NHCUHLMSSA-N 303.405 4.511 0 40 DJAB biogenic,in-vitro CN(Cc1ccccc1)Cn1c(=S)oc2ccc(Cl)cc21 4881155 LUTPBHZVNRJEFR-UHFFFAOYSA-N 318.829 4.707 0 40 DJAB CCCc1nc2c(c3[nH]c4ccccc4c13)C(=O)CC(C)(C)C2 5904209 LKMTXNPWZWZNFS-UHFFFAOYSA-N 306.409 4.824 0 40 DJAB biogenic O=c1oc2c(-c3ccccc3)cccc2c(O)c1-c1ccccc1 6575897 KHZAWTVDPWVVBY-UHFFFAOYSA-N 314.340 4.833 0 40 DJAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cccc(F)c1 6887078 IWPLYOTXNKANGH-UHFFFAOYSA-N 305.352 4.674 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1 7505011 MJGXYLBNMMAEBN-UHFFFAOYSA-N 314.816 4.583 0 40 DJAB C[C@H](NC(=O)c1cc(C2CC2)nc2ccccc12)c1cccs1 9577626 GSBJSZQDXGFVDC-LBPRGKRZSA-N 322.433 4.665 0 40 DJAB Cc1cccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c1 11915674 IRQYGDNXICAMQV-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB C[C@@H](NC(=O)Cc1ccc2ccccc2c1)c1cccc(Cl)c1 12901549 WKJXXBHSNBGTIW-CQSZACIVSA-N 323.823 4.913 0 40 DJAB CCc1ccc(N2C(=O)CS[C@H]2c2cccc(Cl)c2)cc1 19927334 UWEAEFJRSWHQMU-KRWDZBQOSA-N 317.841 4.681 0 40 DJAB CCc1ccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)cc1 20456116 PMHJXTOGVWEIDT-SFHVURJKSA-N 311.425 4.662 0 40 DJAB CC[C@@H](NC(=O)Nc1cccc(OC)c1)c1ccc(C)cc1C 20536333 MMVFQEVXLVROGC-GOSISDBHSA-N 312.413 4.585 0 40 DJAB COc1cc(CN[C@@H](C)c2cccc3ccccc23)cc(OC)c1 22787773 RGBZTVSRFGAEDK-HNNXBMFYSA-N 321.420 4.708 0 40 DJAB CCc1cccc(N[C@@H](C)C(=O)Nc2cccc3ccccc23)c1 25425640 DWJUQPDSKAUWRF-HNNXBMFYSA-N 318.420 4.841 0 40 DJAB CCC(CC)[C@@H](NC(=O)Cc1ccccc1F)c1cccs1 40157015 HCZHMWPVSMCRGK-GOSISDBHSA-N 319.445 4.723 0 40 DJAB CCSc1ccccc1NC(=O)Cc1ccccc1Cl 48656124 ZZPHSXNEIKZCQQ-UHFFFAOYSA-N 305.830 4.633 0 40 DJAB Cc1ccccc1C[S@](=O)Cc1csc(C2CCCC2)n1 69819450 UGKVQXAXZWCVNV-OAQYLSRUSA-N 319.495 4.558 0 40 DJAB CSc1ccc(C(=O)c2ccc(C)c(Br)c2)cc1 95917263 KMJZTSBUIDEMPQ-UHFFFAOYSA-N 321.239 4.710 0 40 DJAB CC[C@@H](C)[C@@H](CSC(F)(F)F)NCc1cccc(F)c1 95918313 NABZIKKZFWKCEL-ZWNOBZJWSA-N 309.372 4.583 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)cc2F)cc1C 223496558 QPOOKJZHGOOSEX-CYBMUJFWSA-N 319.807 4.895 0 40 DJAB CC[C@@H](CNC(=S)Nc1cccc(C)c1)Cc1ccccc1 225629137 GMXBCGSKIIHBLY-MRXNPFEDSA-N 312.482 4.550 0 40 DJAB CC(=O)Nc1cc(Cl)c(OC2CCCCC2)c(Cl)c1 255190496 XOOVJSNZGSHDRW-UHFFFAOYSA-N 302.201 4.663 0 40 DJAB O=C(NC1(c2cccs2)CCCC1)c1cc2ccccc2o1 390827749 JUHATXRYWAGVHD-UHFFFAOYSA-N 311.406 4.694 0 40 DJAB O=C(NCCc1ccc(-c2cccs2)s1)c1cccs1 1889271542 IKDQXFUSOCZEON-UHFFFAOYSA-N 319.476 4.511 0 40 DJAB Clc1ccc(CSc2nnc(-c3ccccc3)o2)cc1 574216 SKCMRGBGBXKZCZ-UHFFFAOYSA-N 302.786 4.682 0 40 DJAB Cc1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1 3548111 RTJYSWBWZGLTSM-UHFFFAOYSA-N 310.422 4.566 0 40 DJAB Fc1ccc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 5996936 MQOIKTAZGKATEV-UHFFFAOYSA-N 319.792 4.557 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 6125525 JNTOZMLHPLJYJN-CYBMUJFWSA-N 317.816 4.617 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@@H]1c1ccccc1 6340914 ALVIDPYWXLLLHI-CHWSQXEVSA-N 306.192 4.736 0 40 DJAB CCOc1c(Cl)cc(Cl)cc1CNC1CCCCC1 8253411 RMMLHBRDTAJOPS-UHFFFAOYSA-N 302.245 4.814 0 40 DJAB CCc1ccccc1NC(=S)Nc1ccc(OC)c(Cl)c1 13935126 SIYQFWGDULQJKB-UHFFFAOYSA-N 320.845 4.720 0 40 DJAB O=C(NCc1ccco1)c1cc2sc3ccccc3c2s1 17305040 XJFUQALTOJEGRP-UHFFFAOYSA-N 313.403 4.639 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c1 22524562 LZTMNBXXSPGYQE-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB C[C@@H](c1ccc(F)cc1)N1CCC[C@@H](c2nc3ccccc3o2)C1 29827090 PZMKRRTWCFWTMK-GOEBONIOSA-N 324.399 4.908 0 40 DJAB Cc1ccc(C)c(NC(=O)Nc2ccc(N3CCCC3)cc2)c1 32610248 GUCVDECIWHLHQO-UHFFFAOYSA-N 309.413 4.548 0 40 DJAB CCOc1ccc(CNc2cccc(Cl)c2)cc1OCC 33652874 OWDQZQXNYFVPPB-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(F)ccc1F 51354424 RDNKPPPDTIOCCK-UHFFFAOYSA-N 317.122 4.916 0 40 DJAB CCN(CC)C(=N)Nc1ccc(Oc2ccc(Cl)cc2)cc1 59497626 RIRIJCSOCBPCNN-UHFFFAOYSA-N 317.820 4.821 0 40 DJAB CC1(C)CC2=Nc3cccnc3N[C@H](c3ccco3)C2=C(O)C1 102758416 YOOVNBHQVSYBHJ-MRXNPFEDSA-N 309.369 4.546 0 40 DJAB CSC(=S)C1=C(SC)C(C)(C)Nc2ccc(C)cc21 522879 INESIGFCSGANBD-UHFFFAOYSA-N 309.525 4.964 0 40 DJAB Cc1cc(C)cc(COC(=O)CCCc2c[nH]c3ccccc23)c1 1395339 PVLQSFURYDWTCI-UHFFFAOYSA-N 321.420 4.851 0 40 DJAB CCOC(=O)CCCCCCC(=O)c1ccc(C(C)C)cc1 2580367 YSVLJGKCWPEOMH-UHFFFAOYSA-N 304.430 4.896 0 40 DJAB O=C(C[C@H](c1ccccc1)[C@H]1C(=O)C12CCCC2)c1ccccc1 5030147 HWFIOGSMSFHEIV-QUCCMNQESA-N 318.416 4.803 0 40 DJAB COc1ccccc1-c1cn(-c2ccc(Cl)cc2)c(=S)[nH]1 5393978 HWBVXYZGBSBIHN-UHFFFAOYSA-N 316.813 4.864 0 40 DJAB CCC[C@]1(C)Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 5546043 DHCNZIMQSIXFMW-ICSRJNTNSA-N 306.409 4.746 0 40 DJAB CC(=O)O[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 5664715 LACTUJJQLQXLNT-MRXNPFEDSA-N 309.192 4.840 0 40 DJAB CCc1ccc(CCC(=O)Nc2ccc(C)c(Cl)c2)cc1 10364947 GIPMIHKFWNDOSR-UHFFFAOYSA-N 301.817 4.782 0 40 DJAB O=C(Nc1ccc(Cl)cc1)O[C@@H]1CCCc2ccccc21 16524735 DGWIPPNCTOWSBY-MRXNPFEDSA-N 301.773 4.966 0 40 DJAB c1ccc(OCc2nc(-c3c[nH]c4ccccc34)cs2)cc1 16941466 PTYIYXWRKKCFLI-UHFFFAOYSA-N 306.390 4.870 0 40 DJAB Fc1ccc(NCc2ccc(Br)cc2)cc1Cl 20310588 KIKLZUBZKLPEQV-UHFFFAOYSA-N 314.585 4.854 0 40 DJAB COC(=O)c1c(-c2ccc(-c3ccccc3)cc2)ccnc1C 22606989 CXDUOWKKLHWXAQ-UHFFFAOYSA-N 303.361 4.511 0 40 DJAB O=Cc1ccc(Br)cc1Oc1cccc(Cl)c1 36985322 ZDIPDRFDJGOUSU-UHFFFAOYSA-N 311.562 4.707 0 40 DJAB CC(C)N(c1ccc([C@H]2CCCCN2C(C)C)cn1)C(C)C 72212976 UBVJPDBCBUIOPP-GOSISDBHSA-N 303.494 4.640 0 40 DJAB Cc1ccc(-c2ccc(C(=O)N(C)Cc3cccs3)cc2)o1 72243330 AVKSOPHKROGSLK-UHFFFAOYSA-N 311.406 4.589 0 40 DJAB Cc1nccn1CCCN1CCC[C@H]1c1cccc2ccccc12 89735670 WVSKYXRVENMGQG-NRFANRHFSA-N 319.452 4.572 0 40 DJAB C[C@H](N[C@H](c1ccccc1)C1CC1)c1occc1Br 95967199 NARUBECAUNHION-XHDPSFHLSA-N 320.230 4.844 0 40 DJAB COc1cc2ccccc2c(-c2c(O)cc(C)c(OC)c2C)c1O 169796348 LREXVLOZWMABPP-UHFFFAOYSA-N 324.376 4.552 0 40 DJAB O=C(Nc1ccccc1)C1(Cl)c2ccccc2-c2ccccc21 196247877 SYGKXYJGGTWAKL-UHFFFAOYSA-N 319.791 4.788 0 40 DJAB CCCOc1c(C)cc(NC(=O)[C@@](C)(CCC)OCC)cc1C 225694481 BBWDIGSGNGFZSA-LJQANCHMSA-N 321.461 4.626 0 40 DJAB CSc1nc(Cl)cc(Sc2ccc(Cl)cc2)n1 1398307 DFGLLXCWYPYCQO-UHFFFAOYSA-N 303.239 4.657 0 40 DJAB C[C@H]1CCc2c(sc3ncnc(SCc4ccco4)c23)C1 2551524 QKAXUAWQJUIOTH-JTQLQIEISA-N 316.451 4.701 0 40 DJAB O=C(O)CC1(CC(=O)c2cc(Cl)cc(Cl)c2)CCCC1 2580200 WDWWUGBJCITSFN-UHFFFAOYSA-N 315.196 4.601 0 40 DJAB Cc1cc(C)c(NC(=O)CSc2ccccc2)c(Cl)c1 3604020 BNBCKJPZTITHEU-UHFFFAOYSA-N 305.830 4.688 0 40 DJAB Cc1ccc(C2=NN[C@@H](c3cccc4ccccc34)S2)cc1 3772548 YBEGZMYPBGONFQ-LJQANCHMSA-N 304.418 4.845 0 40 DJAB Cc1ccc(-c2cn3cc(-c4ccc(Cl)cc4)nc3n2C)cc1 4678404 MQEHXWSYMPGBHW-UHFFFAOYSA-N 321.811 4.969 0 40 DJAB CCCOc1ccc(-c2n[nH]c(C)c2Oc2ccccc2)c(O)c1 5314279 PCZLZQDWRNUXOW-UHFFFAOYSA-N 324.380 4.672 0 40 DJAB CCCNC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 13625924 WLJDJQVURHOLPF-NSHDSACASA-N 314.816 4.604 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1C 14268966 IQRGQCWIGRWXQQ-KRWDZBQOSA-N 322.452 4.935 0 40 DJAB Cc1cccc2sc(NC(=O)CCCc3ccccc3)nc12 28250666 CONIBQMSAJKZTC-UHFFFAOYSA-N 310.422 4.566 0 40 DJAB Cc1cc(C(=O)Nc2cccc(OC(F)(F)F)c2)sc1C 31077066 OZWUPDWBUWSUKZ-UHFFFAOYSA-N 315.316 4.516 0 40 DJAB CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)NCCO 34186354 HBJXRRXWHSHZPU-IUQGRGSQSA-N 321.505 4.684 0 40 DJAB CCC(C)(C)c1ccc(OCC[C@@H]2CCCNC2)c(Cl)c1 42771007 ZYUMTHHTYLZEHS-AWEZNQCLSA-N 309.881 4.796 0 40 DJAB Cc1cc(Cl)ccc1-c1ccc(C(=O)N2CCCCC2)o1 45954201 VKWBXHYBAVPRIX-UHFFFAOYSA-N 303.789 4.535 0 40 DJAB Fc1cccc(-c2nc3ccc(Br)cc3s2)c1 73638903 MDTDJQDSMINJBA-UHFFFAOYSA-N 308.175 4.865 0 40 DJAB CC(C)(C)c1ccc([C@H](O)c2cccc(Br)c2)cc1 95730170 LOCSSZDRQQPDIQ-INIZCTEOSA-N 319.242 4.828 0 40 DJAB O=C(CCc1c(Cl)cccc1Cl)NC1CCCCCC1 225349025 XZAFEILRTSCYCJ-UHFFFAOYSA-N 314.256 4.765 0 40 DJAB CC(C)OC(=O)c1cc(N)ccc1Nc1ccc(C(C)C)cc1 225467237 BFKIYBILNBDNGE-UHFFFAOYSA-N 312.413 4.701 0 40 DJAB Cc1cc(OCCCC(=O)NC2CCCCCC2)ccc1Cl 1787171 DWKBXGRIUFCXJE-UHFFFAOYSA-N 323.864 4.646 0 40 DJAB CC(=O)c1cccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 2069818 PSVDWUNLSXHKPK-OAHLLOKOSA-N 323.436 4.830 0 40 DJAB Cc1ccccc1C(=O)CCc1ccc(Br)cc1 2516745 XGVRBURKUZJLTB-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccco2)cc1 2756234 QEQHJVKDRVEYAO-UHFFFAOYSA-N 318.420 4.922 0 40 DJAB O=C(c1ccccc1)[C@H]1CN(C2CCCCC2)[C@H]1c1ccccc1 5045923 ITKHXTZLDBGPSP-SFTDATJTSA-N 319.448 4.875 0 40 DJAB Cc1ccc2c(c1)cc(-c1nnc(-c3cccc(F)c3)s1)n2C 9668919 URTROYRXBYKJMW-UHFFFAOYSA-N 323.396 4.811 0 40 DJAB Cc1ccc(CNC(=S)Nc2c(C)cccc2C(C)C)cc1 13812489 QVEOZGRFVNULPI-UHFFFAOYSA-N 312.482 4.913 0 40 DJAB COc1ccc([C@@H]2CCCN2Cc2nc3ccccc3s2)cc1 15452664 HLCQUORWVBMROA-KRWDZBQOSA-N 324.449 4.642 0 40 DJAB CC[C@]12CCC3=C(Cc4cc(OC)c(C)cc43)C1=CCCC2=O 16611502 UOABNCDIZSLVJR-NRFANRHFSA-N 308.421 4.793 0 40 DJAB C[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)s2)C1 16641880 UIJVDKUCYSTRRB-GFCCVEGCSA-N 319.857 4.941 0 40 DJAB CC[C@@H](C(=O)c1ccccc1)c1ccc(O[C@@H]2CCCCO2)cc1 35652993 WBYUFBVTTBSTLJ-WOJBJXKFSA-N 324.420 4.969 0 40 DJAB in-vitro Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1F 51354239 LLQBUSMYZCISLE-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB C[C@H]1c2ccsc2CCN1Cc1cc(Cl)nc(Cl)c1 58394220 WNPIXCMWAYANSF-VIFPVBQESA-N 313.253 4.569 0 40 DJAB O=C(c1ccccc1OC(F)(F)F)c1cccc(F)c1Cl 95917426 VFZLSDBIIJAABW-UHFFFAOYSA-N 318.653 4.609 0 40 DJAB CC[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccc(C)cc1C 222887552 GTUKPTOOLIHIHG-LJQANCHMSA-N 313.416 4.643 0 40 DJAB CCCC[C@H](CC)CNC(=O)COc1ccc(C(C)C)cc1 224265498 VIAZTIRZUQGBAU-INIZCTEOSA-N 305.462 4.521 0 40 DJAB Cc1ccc(CC(=O)N[C@H](C)CC(C)(C)c2ccccc2)c(C)c1 225836882 WCTPZTFPADGPJK-GOSISDBHSA-N 323.480 4.719 0 40 DJAB CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 253617521 SPKGPDRGORWGNP-JTMBTRGLSA-N 318.501 4.739 0 40 DJAB Cn1c(-c2ccc(Cl)cc2)csc1=NCc1ccccc1 254396262 MYLBOFUDMSHXAH-UHFFFAOYSA-N 314.841 4.508 0 40 DJAB c1ccc2c(CSCc3cn4ccccc4n3)cccc2c1 521398326 OHMDLLCSNNVFMB-UHFFFAOYSA-N 304.418 4.921 0 40 DJAB Clc1nc(-c2ccccc2)nc(-c2ccccc2Cl)n1 1776011411 OFTVMWCYRGTATB-UHFFFAOYSA-N 302.164 4.512 0 40 DJAB Clc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1 530435 PYXUVYKTJHCQND-UHFFFAOYSA-N 318.833 4.554 0 40 DJAB Cc1nc(N[C@H](C)c2ccccc2)c2oc3ccccc3c2n1 546146 WGFCGMSZEPNYPI-GFCCVEGCSA-N 303.365 4.858 0 40 DJAB Cc1ccccc1NCn1c(=S)oc2ccc(Cl)cc21 1434514 AJCAVYDIOYKDPX-UHFFFAOYSA-N 304.802 4.995 0 40 DJAB Cc1ccc(Nc2ncnc3sc4c(c23)CCCC4)c(F)c1 3339831 MZDSVEPMXGKPLK-UHFFFAOYSA-N 313.401 4.761 0 40 DJAB COc1ccccc1CCC(=O)Nc1ccc(Cl)c(Cl)c1 3359442 UBJHLMWGEDVXQL-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)Nc1cccc2ccccc12 3538414 JBBJWPNDGLOKKP-UHFFFAOYSA-N 314.388 4.892 0 40 DJAB Cc1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1 4330756 JWLYPPAMEOPXEC-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB NCCCCc1c(-c2cnc3ccccc3c2)[nH]c2ccccc12 6270008 GSAAMKVWAFHTTF-UHFFFAOYSA-N 315.420 4.665 0 40 DJAB Cc1ccc2c(c1C)N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@H]21 6967100 DZZJDJHSANKVNI-MDOVXXIYSA-N 319.404 4.828 0 40 DJAB CC(C)c1ccc(CCC(=O)NCc2ccccc2Cl)cc1 10332788 XZCSNDJVGSILCV-UHFFFAOYSA-N 315.844 4.712 0 40 DJAB C[C@H](NC(=O)NCCC1=CCCCC1)c1cc2ccccc2o1 11607473 XVFQOSNUZMMLLP-AWEZNQCLSA-N 312.413 4.684 0 40 DJAB O=C(Nc1cccc2cccnc12)c1cccc(Cl)c1Cl 12786201 FJHBUJGRYHTFAK-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB Clc1nc(-c2ccccc2)nc2oc(-c3ccccc3)nc12 19772669 FJYMRHIIASSIKZ-UHFFFAOYSA-N 307.740 4.605 0 40 DJAB O=C(CCCC(=O)c1cccs1)Nc1cccc2ccccc12 22957518 OYPLFOJYRASRTD-UHFFFAOYSA-N 323.417 4.893 0 40 DJAB Fc1cccc(Cl)c1CSc1ncnc2ccsc12 32850640 XJIIKCGXZQXACE-UHFFFAOYSA-N 310.806 4.776 0 40 DJAB CC1=C/C(=C(\C#N)c2ccc(Cl)cc2)C(Cl)=C/C1=N/O 38609322 BYRQMRDYXFADRJ-OKVGOPTISA-N 305.164 4.530 0 40 DJAB Cc1ccc(NCc2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc1 40174501 VEPQDWIOMOSHRF-UHFFFAOYSA-N 320.440 4.690 0 40 DJAB Cc1ccccc1CSc1nc(O)c2oc3ccccc3c2n1 67259855 DAPHLKBYOBDNAO-UHFFFAOYSA-N 322.389 4.682 0 40 DJAB CN1c2ccccc2S[C@]12C=Cc1cc(Cl)ccc1O2 226864119 UNKYQNIKJAESHK-MRXNPFEDSA-N 301.798 4.642 0 40 DJAB O=C(c1ccc(COc2cc(F)ccc2F)cc1)C1CCCC1 575358439 VSSVTSCAMTXWQY-UHFFFAOYSA-N 316.347 4.917 0 40 DJAB CCc1nc2ccccc2c(C(=O)Nc2cc(C)cc(C)c2)c1C 241353 INJIJTHOTOZDKC-UHFFFAOYSA-N 318.420 4.975 0 40 DJAB CC(=O)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 557369 GGHOMNBRGPUCPS-UHFFFAOYSA-N 302.333 4.606 0 40 DJAB CCc1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1 2167791 DLBPZMZMDPJHQO-UHFFFAOYSA-N 308.303 4.912 0 40 DJAB CC[C@@]1(O)CC[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 4655325 NVYBDSYHTNOJSQ-JRSUCEMESA-N 314.469 4.692 0 40 DJAB CCO[C@@H](Nc1ccc(Cl)cc1Cl)C(=O)c1ccccc1 5576109 KNWJFOMMFICHQX-MRXNPFEDSA-N 324.207 4.651 0 40 DJAB Cn1c(SC(=O)c2cccc3ccccc23)nc2ccccc21 7343464 XECTYNUHASPRRR-UHFFFAOYSA-N 318.401 4.659 0 40 DJAB Cc1cc(C)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c(C)c1 7651843 NYQUDFCYAPLPTN-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Cc1c(C(=O)N2CCC[C@H]3CCCC[C@@H]32)oc2ccc(F)cc12 7780424 QGASLFWZBYARGC-CJNGLKHVSA-N 315.388 4.675 0 40 DJAB COc1ccc(-c2nnc(S[C@H](C)c3ccccc3)o2)cc1 8633474 AEFHNMHSSNHXNG-GFCCVEGCSA-N 312.394 4.599 0 40 DJAB CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](OC(=O)Nc1cccc(Cl)c1)C2 12856139 PZTRIVAGADMFMO-UAGQMJEPSA-N 323.820 4.625 0 40 DJAB Cc1cccc(NC(=O)C2(c3ccc(F)cc3)CCCC2)c1C 16031187 OJKMEGVAGQFCDB-UHFFFAOYSA-N 311.400 4.893 0 40 DJAB Cc1cccc(-c2nc3cc(C)cc(Br)c3o2)c1 40542291 IQYHXFUIGSQWID-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB O=C(OCc1ccccc1Cl)N1CCSc2ccccc21 41155154 ONRDMQMPCVGVBY-UHFFFAOYSA-N 319.813 4.589 0 40 DJAB CCOC(=O)CCCCCCC(=O)c1ccc(F)cc1Cl 43214368 CLGREYJAYVZIBN-UHFFFAOYSA-N 314.784 4.566 0 40 DJAB C[C@H](NC(=O)Nc1ccccc1SC(F)F)c1ccccc1 43552852 CNMIILJYADFIDG-NSHDSACASA-N 322.380 4.884 0 40 DJAB CSc1cccc(NC(=S)Nc2cc(F)ccc2C)c1 71761380 GQJFRHKVFDZIFY-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1 72193645 BFWWBPDWYCUXFQ-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB Fc1cc(F)c(Cl)c(OC(Cl)(Cl)Cl)c1Cl 95215505 DWUPSNPMAVSBAJ-UHFFFAOYSA-N 316.345 4.978 0 40 DJAB CCOC(=O)c1ccc(-c2ccc(Cl)cc2Cl)nc1C 95864637 UUWKZZWCNNRGBM-UHFFFAOYSA-N 310.180 4.541 0 40 DJAB O=C(O)c1cc2ccccc2nc1/C=C/c1ccccc1Cl 96026310 PURHFVNFMSOIJH-MDZDMXLPSA-N 309.752 4.757 0 40 DJAB CCC1(CC)C[C@@H](NC(=O)Nc2ccccc2)c2ccccc2O1 225349800 AQGQJTGFNQISLS-QGZVFWFLSA-N 324.424 4.891 0 40 DJAB O=C(CCc1ccc(Cl)cc1Cl)Nc1cccc(F)c1 225369526 BAGKNVNKSKVYPA-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB CC1(C)Oc2ccc(O)cc2[C@H]2O[C@@H](c3ccccc3)CC[C@@H]21 257332516 XXPYMHDWXOKQJE-YQVWRLOYSA-N 310.393 4.772 0 40 DJAB CCN(CC)CCOc1ccccc1Oc1cccc(Cl)c1 585265489 RGAHTSFMFPCYCC-UHFFFAOYSA-N 319.832 4.853 0 40 DJAB Cc1ccccc1OC(=O)n1c(=S)oc2cc(Cl)ccc21 49192 HGJLLHDFNPSWDL-UHFFFAOYSA-N 319.769 4.973 0 40 DJAB CC(C)(C)[C@@H]1CCc2nc(NC(=O)c3ccccc3)sc2C1 3207625 RHSGWIWMMGWJCJ-CYBMUJFWSA-N 314.454 4.546 0 40 DJAB CSc1ccc(C(=O)Nc2ccc3sc(C)nc3c2)cc1 4517601 LGYVMHOVEJEPGW-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB COc1ccc2ccccc2c1CN[C@H](C)CCc1ccccc1 4695067 NXJHVBQTAWEKDP-QGZVFWFLSA-N 319.448 4.959 0 40 DJAB CCc1cccc(C)c1NC(=O)/C=C/c1ccc2ccccc2n1 7652998 XRQODSUUFQMRGO-BUHFOSPRSA-N 316.404 4.758 0 40 DJAB CCN(CC)c1ccc(NC(=O)c2ccc(Cl)cc2F)cc1 8721342 UQGHXZJSNFSIDC-UHFFFAOYSA-N 320.795 4.578 0 40 DJAB NCc1cccc(-c2nc(-c3ccc(Cl)cc3)cs2)c1 11851559 BACZMCNVQKWEOJ-UHFFFAOYSA-N 300.814 4.589 0 40 DJAB Cc1ccc(-c2nnc(NCC(C)C)c3ccccc23)cc1C 16756603 WFKGJOXKAPTZHX-UHFFFAOYSA-N 305.425 4.982 0 40 DJAB CSc1ccc(NC(=O)Nc2ccc(SC)cc2)cc1 25053679 WXQIYTVWJVORDO-UHFFFAOYSA-N 304.440 4.774 0 40 DJAB Cc1ccc(NC(=O)c2c(C)noc2-c2ccc(C)cc2)cc1 35671937 BIUCGIAGAURMIF-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Cc1ccccc1[C@H](C)NC(=O)c1[nH]c2ccccc2c1Cl 40144896 QQHSDKILZFRKHA-LBPRGKRZSA-N 312.800 4.621 0 40 DJAB C1=C[C@H]2[C@H]1C1(c3ccccc3)N=NC2(c2ccccc2)[C@@H]2C=C[C@@H]21 45027678 XHUBGMGRWVFIGJ-QVDOUUDMSA-N 310.400 4.861 0 40 DJAB CC(C)c1cccc(NC(=S)Nc2cc(F)ccc2F)c1 71760726 SGTQRGWDABSGCJ-UHFFFAOYSA-N 306.381 4.897 0 40 DJAB Cc1cc(Br)ccc1C(=O)c1cccc(Cl)c1C 95916357 ISZUIOSABGXDFI-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB CC[C@@H](c1ccc(F)cc1)S(=O)(=O)Cc1cc(C)ccc1C 97002455 NZIUXPARHRWUNZ-SFHVURJKSA-N 320.429 4.509 0 40 DJAB Cc1ccc(C)c(C(=O)NCCCc2ccc(C(C)C)cc2)c1 225704358 WIWPNSNRWZQBRB-UHFFFAOYSA-N 309.453 4.789 0 40 DJAB Fc1c(F)c(F)c(-c2nc3cc(Cl)ccc3o2)c(F)c1F 226293949 BRLVECISAIBPOX-UHFFFAOYSA-N 319.616 4.844 0 40 DJAB CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccccc3F)cc21 75415 SIHKJFKRXJNGAJ-UHFFFAOYSA-N 311.356 4.652 0 40 DJAB Cc1cccc([C@@H]2SC(=O)N=C3C2=C(O)c2ccccc23)c1 1276087 REDYMRBUZVXZNK-KRWDZBQOSA-N 307.374 4.675 0 40 DJAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1ccc2ccccc2c1 3382437 FKCMMDMNILWOGH-KSSFIOAISA-N 313.466 4.627 0 40 DJAB Cc1ccc(C2=NC3(CCC(C(C)(C)C)CC3)NC2=S)cc1 4891247 KHVLVRYDJGCNNK-UHFFFAOYSA-N 314.498 4.647 0 40 DJAB CCc1ccc(N(CC(=O)c2ccccc2)C2=NCCCC2)cc1 6870969 YUJUGKVAIHSKAQ-UHFFFAOYSA-N 320.436 4.521 0 40 DJAB Cc1ccc(CN(C)[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)cc1 8323832 JZPSUMZEXKBGNE-INIZCTEOSA-N 321.424 4.546 0 40 DJAB c1csc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1 13122522 XREICUDMBRWIFD-GOSISDBHSA-N 303.390 4.737 0 40 DJAB CCc1ccc2oc(-c3ccc(NC(=O)C(C)C)cc3)nc2c1 14257920 ULNBYARDINHYMU-UHFFFAOYSA-N 308.381 4.652 0 40 DJAB CCCCc1ccc(NC(=O)[C@H](C)Oc2ccccc2C)cc1 59267394 YORCBFTYDHWZPI-INIZCTEOSA-N 311.425 4.744 0 40 DJAB C[C@H](c1ccc(F)cc1)[S@](=O)CCc1ccccc1Cl 83079974 OGRLYZAUHWZPIH-ODXCJYRJSA-N 310.821 4.532 0 40 DJAB FC(F)(F)c1ccc2nc(Cl)c(Br)cc2c1 95098170 CGDZUSIGUUZZFF-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)CCc2ccc(Cl)cc2)c1 225308152 PGMQZJMSGIJWJK-HNNXBMFYSA-N 315.844 4.767 0 40 DJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(Cl)cc1Cl 245225014 KPBSACQEDPKOSX-ISTVAULSSA-N 300.229 4.548 0 40 DJAB CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1 409054667 VGLXEERFPDMFSK-UHFFFAOYSA-N 312.369 4.575 0 40 DJAB Cc1cccc(C)c1NC(=S)N[C@H]1C[C@@H](C)CC(C)(C)C1 128649 CMKBFTIUNQSMGP-DOMZBBRYSA-N 304.503 4.805 0 40 DJAB Cc1ccc(-n2c(-c3ccccc3)nnc2-c2cccs2)cc1 351370 DXXCGXUHIXJFCJ-UHFFFAOYSA-N 317.417 4.971 0 40 DJAB aggregator CC[C@H](C)Sc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1 1400360 ZDGASVMCFAARLE-NSHDSACASA-N 320.845 4.878 0 40 DJAB C/C(=C/c1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 3346409 PMHRNTRZPHVMPU-QXMHVHEDSA-N 321.298 4.627 0 40 DJAB S=c1[nH]nc(Cc2cccs2)n1-c1cccc2ccccc12 4575492 CIAWZFRNTQMRGJ-UHFFFAOYSA-N 323.446 4.735 0 40 DJAB Cc1cccc(Cc2cn3cc(-c4ccccc4)nc3s2)c1 5020398 GAIGFSZPNBVMJH-UHFFFAOYSA-N 304.418 4.962 0 40 DJAB c1ccc(-c2cc(CSc3ncnc4ccccc34)no2)cc1 7151792 FZDYSKZMCRIXIJ-UHFFFAOYSA-N 319.389 4.577 0 40 DJAB Cc1[nH]c(SCc2cccc(F)c2)nc1Cc1ccccc1 9946577 YJFYCKQDZNVEDF-UHFFFAOYSA-N 312.413 4.740 0 40 DJAB Cc1ccc(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)c(C)c1 13930878 XRYNDCMCZKSDCR-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB O=S(=O)(NC1CCCCCCCCCCC1)c1ccccc1 13939280 MFEQVYQMAIIBTN-UHFFFAOYSA-N 323.502 4.638 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCCC2)cc1 14397557 BEKRZYFFUTYEKM-UHFFFAOYSA-N 314.816 4.583 0 40 DJAB Cc1cc(Cl)ccc1OCCCC(=O)N1[C@@H](C)CCC[C@H]1C 18178583 HTIJBXMCUJQFTH-GASCZTMLSA-N 323.864 4.597 0 40 DJAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCCCC1 20485918 ZMYMHNLPWNURQO-OAHLLOKOSA-N 317.473 4.543 0 40 DJAB Cc1cccc([C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 36620969 GEBLSXKCKCKHNC-BUMILGAPSA-N 323.480 4.875 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1c(C)cccc1C 44885581 JBWNTOUZWPCXMJ-SFHVURJKSA-N 311.425 4.716 0 40 DJAB O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 80343926 LRTLXKOPBNXGPY-LSDHHAIUSA-N 324.182 4.875 0 40 DJAB COc1ccc2c(C)cc(SCc3ccc(F)cc3)nc2c1 85565123 SEUKYKNYXJBREG-UHFFFAOYSA-N 313.397 4.983 0 40 DJAB Oc1ccc(Br)cc1Cc1cccc2ccccc12 91297270 CSTHCSHKTNBZBL-UHFFFAOYSA-N 313.194 4.899 0 40 DJAB CC1(C)C[C@@H]2C[C@](C)(CCN2C(=S)Nc2ccccc2)C1 113559961 AOLGVNWZKZYUSS-QAPCUYQASA-N 302.487 4.674 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@H](C)Sc1ccc(OC)cc1 224339576 UWRRNMJVQYAUGJ-GJZGRUSLSA-N 323.502 4.508 0 40 DJAB O=C(Cc1cccs1)c1ccc(OCc2ccccc2)cc1 309889227 ARQNCCKOXKYVMD-UHFFFAOYSA-N 308.402 4.753 0 40 DJAB Fc1ccc(-c2cnc(COc3ccccc3Cl)o2)cc1 589500558 LYRQQHOQCIXHEL-UHFFFAOYSA-N 303.720 4.713 0 40 DJAB Cc1ccccc1[S@@](=O)C(c1ccccc1)c1ccccc1 1653040 LZSWEPBCCMDOHG-QFIPXVFZSA-N 306.430 4.892 0 40 DJAB Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 5541508 CWHRFSVKKSDYMU-WEVVVXLNSA-N 306.192 4.954 0 40 DJAB Cc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1C 6301253 ZQOKBAIGVITCTJ-UHFFFAOYSA-N 317.816 4.753 0 40 DJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1cccc(Cl)c1C 8480691 UYOYQNCWBGLLHS-HNNXBMFYSA-N 321.779 4.584 0 40 DJAB CC[C@H]1CCCCN1Cc1c(C)nc2c(C)ccc(C)c2c1O 8717982 LJRLMQBCPRUXGI-INIZCTEOSA-N 312.457 4.630 0 40 DJAB O=C(Nc1cccc(Cl)c1F)c1ccccc1C(F)(F)F 9155129 AFYYYQKLVNTEHF-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CC(C)C(=O)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 16574969 ZMWNOCLRWVWCGD-UHFFFAOYSA-N 314.772 4.743 0 40 DJAB Cc1cccc(NC(=O)N[C@H](C)c2ccc(Cl)cc2)c1C 20538354 SDOIVOUBYFDEIA-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB CCOc1ccccc1CNc1ccc(Br)cc1C 20547954 UFMVDAPTFPRBMR-UHFFFAOYSA-N 320.230 4.768 0 40 DJAB CN(C)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 21992582 QUFZVVNFYXEIAK-QGZVFWFLSA-N 323.358 4.777 0 40 DJAB Cc1cc2nc(-c3cccc(Br)c3)[nH]c2cc1C 31943801 WEKPHEDXITUGFC-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB Cc1cc(C)c(NC(=O)N[C@@H](C)c2ccc(F)cc2F)c(C)c1 43150689 WHXZBVHEUJBEEG-ZDUSSCGKSA-N 318.367 4.773 0 40 DJAB CC(C)(C)[C@@H]1CCc2nc(NC(=O)c3ccsc3)sc2C1 71195307 LTVKJNVZOBPXMR-LLVKDONJSA-N 320.483 4.608 0 40 DJAB CCCN1CCCC[C@H]1c1cccnc1N(C(C)C)C(C)C 72213035 HPELRZRXBXXSBP-SFHVURJKSA-N 303.494 4.642 0 40 DJAB CC(C)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)no1 96181207 WYLPIXOCDXXGON-UHFFFAOYSA-N 322.364 4.843 0 40 DJAB CCCCN1c2cc(Cl)c(C(=O)O)cc2[C@H](C)CC1(C)C 260725575 YFMRREQJKAMUSI-LLVKDONJSA-N 309.837 4.931 0 40 DJAB CC(=O)Nc1cc(C)c(-c2cc(C)c(NC(C)=O)cc2C)cc1C 1593200 XFSGBYXLFGAMCW-UHFFFAOYSA-N 324.424 4.504 0 40 DJAB CC(/C=C/C=C/c1ccccc1)=N/NC(=O)c1ccccc1Cl 5620731 UNPYJCPPXHGQEP-GKHQXRFCSA-N 324.811 4.715 0 40 DJAB O=C(NC1CCCC1)c1cc(-c2cccs2)nc2ccccc12 6342300 BDEDVZQTKOODND-UHFFFAOYSA-N 322.433 4.636 0 40 DJAB Cc1cc(C)c(NCc2cc3c(C)ccc(C)c3[nH]c2=O)c(C)c1 12493081 ZWUODJXTVJBCPR-UHFFFAOYSA-N 320.436 4.682 0 40 DJAB CN(Cc1cccc(F)c1)C(=O)c1ccc(-c2ccccc2)cc1 12755045 LSZIBZZWBYWETL-UHFFFAOYSA-N 319.379 4.765 0 40 DJAB CC(C)CCOc1ccc(NC[C@@H](C)Oc2ccccc2)cc1 19738202 CLVAMRMKBGIDDA-QGZVFWFLSA-N 313.441 4.991 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccc(OC(C)C)cc2)c(C)c1 20048983 DRSBAFAHASPXMR-INIZCTEOSA-N 311.425 4.582 0 40 DJAB CCc1ccccc1NC(=O)[C@H](C)Oc1cc(C)cc(C)c1C 22532216 JHXPOHNWHJROPC-INIZCTEOSA-N 311.425 4.580 0 40 DJAB CCC[C@@H](C(=O)N[C@H](C)c1ccc(F)c(F)c1)c1ccccc1 23547654 UZLLGPYJRNKBTF-CZUORRHYSA-N 317.379 4.726 0 40 DJAB Cc1ccc(C)c(CC(=O)N[C@H](CC(C)C)c2ccccc2)c1 30849703 YRHGZRMIBLTXMQ-HXUWFJFHSA-N 309.453 4.750 0 40 DJAB CCC(CC)[C@H](NC(=O)CCc1cccs1)c1ccccc1 32915563 NPKINDYVRZOUNW-IBGZPJMESA-N 315.482 4.974 0 40 DJAB c1ccc(-c2noc(-c3cccnc3NC3CCCCC3)n2)cc1 33317747 KHKFZCBOZVNEKS-UHFFFAOYSA-N 320.396 4.543 0 40 DJAB O=C(Nc1cccnc1Oc1ccccc1)c1ccccc1Cl 36759558 OBZDUHWGVHNBJQ-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB Cc1cccc(NC(=O)N[C@@H](C)c2cccc(Cl)c2)c1C 40095340 IVCDLEDCLXOBQH-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB OC1=Nc2c(-c3ccccc3)nsc2[C@@H](c2ccccc2)C1 40266353 BTRKNCZLKIJZOA-CQSZACIVSA-N 306.390 4.934 0 40 DJAB Cc1cc(Sc2ccccc2)ncc1[C@@H](N)c1ccccc1 72223191 NCCMDLFAVJFGIB-IBGZPJMESA-N 306.434 4.589 0 40 DJAB CC(C)[C@@H](CSC(F)(F)F)NCc1ccc(Cl)cc1 95918368 CEWYSOFSUDSBOL-GFCCVEGCSA-N 311.800 4.707 0 40 DJAB CC(C)CC(=O)c1ccc(Br)c(C(F)(F)F)c1 164045988 BRRJQICQHITMET-UHFFFAOYSA-N 309.125 4.697 0 40 DJAB Clc1cc(Br)c2nc(-c3ccccc3)[nH]c2c1 198650826 CSWLSNZWBSUXNA-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB Cc1c(N)cccc1C(=O)OC1c2ccccc2-c2ccccc21 216851216 HTOWIYJCICXINN-UHFFFAOYSA-N 315.372 4.504 0 40 DJAB COc1cc(C)c(C(=O)N2c3ccccc3C[C@@H]2C)cc1C(C)C 225662378 RXDCSAADWDRZCY-HNNXBMFYSA-N 323.436 4.718 0 40 DJAB O=C(CSC1CCCCC1)Nc1cc(Cl)cc(Cl)c1 41513 SJEWTVOKDQUACJ-UHFFFAOYSA-N 318.269 4.998 0 40 DJAB Cc1[nH]c2ccccc2c1[C@H](Nc1nccs1)c1ccncc1 141257 ZHSXKDYZIMWDFM-QGZVFWFLSA-N 320.421 4.529 0 40 DJAB CCCCN(C[C@H](O)c1ccc(Cl)cc1)c1ccccc1 1621100 NASQOVSDDPJVNM-SFHVURJKSA-N 303.833 4.680 0 40 DJAB COc1ccc(C)cc1NC(=O)c1ccc(SC(F)F)cc1 10368103 JMYGGFQJCWIKMK-UHFFFAOYSA-N 323.364 4.571 0 40 DJAB Cc1cccc(N(C(=O)Nc2ccccc2C)C2=NCCC2)c1 15391618 SJGPIXWPDPXRDL-UHFFFAOYSA-N 307.397 4.534 0 40 DJAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1C 20025574 PMDQTGYZDYYAPX-CYBMUJFWSA-N 317.816 4.538 0 40 DJAB Cc1ccc(C)c(C(=O)Nc2ccc(OC3CCCC3)cc2)c1 31245402 FIQNTGSHNBPAII-UHFFFAOYSA-N 309.409 4.877 0 40 DJAB Cc1ccc(-c2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C 33453067 STVLOMGQGPDUFL-UHFFFAOYSA-N 309.340 4.955 0 40 DJAB COCc1cccc(NC(=O)c2ccccc2SC(C)C)c1 45526067 PBMISDNWNIORLX-UHFFFAOYSA-N 315.438 4.586 0 40 DJAB C[C@@H](Sc1nnc2ccc(C(F)(F)F)cn12)c1ccccc1 73460147 XKCLMYKNHITYLM-SNVBAGLBSA-N 323.343 4.601 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(Cl)cc2)cc1 78457728 CYNABBXJUJEGME-MAUPQMMJSA-N 313.828 4.793 0 40 DJAB C/C(=C\C(=O)O)CC[C@@]1(O)[C@@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C 95933332 GVGJRMWFFTWASU-MABCWTSKSA-N 322.489 4.791 0 40 DJAB CC(C)[C@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4=O)C1 104038143 JMDLYACWFYZOQW-AEVHBADWSA-N 304.474 4.961 0 40 DJAB CN(C)CCCN1c2ccccc2C=Cc2ccc(Cl)cc21 138653151 VSKOGDPXBVMJCT-UHFFFAOYSA-N 312.844 4.914 0 40 DJAB in-vitro Cc1ccc(NC(=S)NCCCc2ccccc2Cl)cc1 225539249 JPHKMJKCLBMCFC-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB Cc1cc(C)c(C(=O)NCCCc2ccccc2Cl)cc1C 225648938 UISLMCLEPCTZBX-UHFFFAOYSA-N 315.844 4.628 0 40 DJAB Cc1ccc(C(=O)Nc2ccc3[nH]c4c(c3c2)CCCC4)cc1 506068 RJRAMAKLYLBODI-UHFFFAOYSA-N 304.393 4.607 0 40 DJAB O=C(Nc1ccncc1)[C@H](Sc1ccccc1)c1ccccc1 4082421 QROGEJYQZYAFPZ-GOSISDBHSA-N 320.417 4.554 0 40 DJAB Cc1ccccc1CSc1ncnc2c1oc1ccccc12 4106816 PTASACXDZZEGEK-UHFFFAOYSA-N 306.390 4.977 0 40 DJAB Cc1ccc(-c2cn3cc(-c4cccc(Cl)c4)nc3n2C)cc1 4678459 FTGDPAQFEBIKLX-UHFFFAOYSA-N 321.811 4.969 0 40 DJAB Cc1cccc2sc(NC(=O)C[C@@H](C)c3ccccc3)nc12 4696353 PROXNNGAFLJTPV-CYBMUJFWSA-N 310.422 4.737 0 40 DJAB CC[C@H](C)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 6002719 TZJBTJNAGGHNFK-INIZCTEOSA-N 324.420 4.906 0 40 DJAB CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1C 13582275 RTYYARKCEWLLIQ-UHFFFAOYSA-N 305.377 4.799 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(F)c(Cl)c2)cc1 13816164 NYIZUJRTQDECCL-NSHDSACASA-N 322.836 4.835 0 40 DJAB C[C@H](NC(=O)c1ccccc1Cl)c1ccc(-n2cccc2)cc1 28303858 NJXLPSYRRNGJQN-AWEZNQCLSA-N 324.811 4.622 0 40 DJAB CCSc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1C 30755175 SILULXHWCZDKBX-CQSZACIVSA-N 315.438 4.513 0 40 DJAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(Cl)o1 32753966 QQYWGONIFUGHRX-SNVBAGLBSA-N 303.745 4.512 0 40 DJAB FC(F)(F)c1ccc2c(Br)c(Cl)cnc2c1 41702662 QRVMTBOPSHDOOI-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB CCOc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1 225463692 YPCCNNHHDRPOTC-UHFFFAOYSA-N 306.818 4.548 0 40 DJAB CCCOC(=O)c1cc(N)ccc1Nc1cccc(Cl)c1C 225472470 OJQNHKRQUIVPTI-UHFFFAOYSA-N 318.804 4.541 0 40 DJAB CCCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)cc1 225733396 JUFUTEHSRPLCNA-LJQANCHMSA-N 321.461 4.644 0 40 DJAB CCCOc1ccc(NC(=O)[C@](C)(CCC)OCCC)cc1C 225739819 IUQNCAUEWRPUSX-IBGZPJMESA-N 321.461 4.708 0 40 DJAB CC(C)C[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21 390822534 CCJLLTYAXIJHGO-HNNXBMFYSA-N 323.436 4.960 0 40 DJAB FC(F)(F)c1cc(-c2ccncc2)ccc1-c1ccncc1 2048532637 YEBVRTITZKYCOH-UHFFFAOYSA-N 300.283 4.829 0 40 DJAB Cc1ccc(C(C)C)c(OCC(=O)Oc2c(C)cccc2C)c1 45042 XAITUOADUPHMKX-UHFFFAOYSA-N 312.409 4.720 0 40 DJAB CCOC(=O)c1c(C)oc2c(-c3ccc(C)cc3)cc(O)cc12 522687 GZBVKKGKKPXYDE-UHFFFAOYSA-N 310.349 4.599 0 40 DJAB Cc1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CCS2 1403597 VDNUOANOLBOKHL-UHFFFAOYSA-N 317.841 4.677 0 40 DJAB O=C(/C=C/c1ccccc1)Nc1nc(-c2cccs2)cs1 1462706 UEMKYNXVHPNPSL-CMDGGOBGSA-N 312.419 4.524 0 40 DJAB CCCCCC[C@H]1C[C@@H](Cc2c(C)[nH]c3ccccc23)C(=O)O1 2097852 NTEPIQBWTWYRGV-HOTGVXAUSA-N 313.441 4.921 0 40 DJAB biogenic CCCCN1CCc2c(c3ccccc3n2Cc2ccccc2)C1 2129354 WSAQWMOUISYVFR-UHFFFAOYSA-N 318.464 4.848 0 40 DJAB biogenic CCCC[C@@H](CC)CNC(=O)CSc1ccc(Cl)cc1 3155927 ZJSGMDDNIAVFBZ-CYBMUJFWSA-N 313.894 4.765 0 40 DJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@H](C)c1ccccc1 4350081 FNGQUIHMXNCTMN-XYVMCAHJSA-N 303.446 4.935 0 40 DJAB CCCOC(=O)[C@@]12CC(C)=C(C)C[C@@H]1CCCc1ccccc12 4649176 CLBCEBCGAWBHAK-RXVVDRJESA-N 312.453 4.960 0 40 DJAB O=C(NC[C@@H](c1ccccc1)C1CCCCC1)c1cccs1 4744122 GCWZMHQNWDKPMI-KRWDZBQOSA-N 313.466 4.842 0 40 DJAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 4853956 RIJFWMHKYBIFCM-INIZCTEOSA-N 312.800 4.620 0 40 DJAB CC(C)(C)c1ccc(/C=C/C(=O)N2CCc3ccccc32)cc1 5383810 IDOKXWMQCQZPID-JLHYYAGUSA-N 305.421 4.587 0 40 DJAB COc1ccc([C@H](CCNCc2ccco2)CCC(C)C)cc1 5500523 KWYNQLDOWSHLAG-SFHVURJKSA-N 315.457 4.988 0 40 DJAB COc1cc(/C=C/c2ccc3cc(C)ccc3n2)cc(OC)c1 6337524 YBZMHJJSLUTIMA-FNORWQNLSA-N 305.377 4.731 0 40 DJAB CCOc1ccc(CNC2CCCCCCC2)cc1OCC 7523453 UEOFQUKPEIXWCO-UHFFFAOYSA-N 305.462 4.687 0 40 DJAB CC[C@@H](C)NCc1ccc(-c2ccc(Br)cc2)o1 7524912 UVRGTTOJDQEVEP-LLVKDONJSA-N 308.219 4.597 0 40 DJAB Cc1noc(C)c1CCC(=O)Nc1ccccc1-c1ccccc1 7734981 ZOGHDTWSTQAZLL-UHFFFAOYSA-N 320.392 4.530 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)N1[C@@H](C)CCC[C@H]1C 13328122 IVFOBGWHYUNDKI-GASCZTMLSA-N 311.425 4.642 0 40 DJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1c(C)cc(C)cc1C 13847436 FLMDFLMYZHREIY-MRXNPFEDSA-N 315.388 4.547 0 40 DJAB CC[C@@H](NC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1 13931536 DNLRGQVJGPZUCI-OAHLLOKOSA-N 322.836 4.917 0 40 DJAB Cc1cccc(-c2nnc([C@H](C)Nc3ccc(Cl)cc3)o2)c1 14136040 GQIZTMBIAIDGEG-LBPRGKRZSA-N 313.788 4.872 0 40 DJAB CC(C)Oc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 14835473 YIJGWMRIGSBWQX-UHFFFAOYSA-N 323.314 4.745 0 40 DJAB FC(F)(F)c1cccc(-c2ccc(CNCc3ccco3)o2)c1 20158579 BWVGHOPKQSAHTH-UHFFFAOYSA-N 321.298 4.848 0 40 DJAB COc1ccc2cc(CNc3nc4ccccc4o3)ccc2c1 29411639 XOKRDAYWMRWFLC-UHFFFAOYSA-N 304.349 4.602 0 40 DJAB Cc1ccsc1C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1 30116574 TZVWIDQTMPYRGT-SNVBAGLBSA-N 313.344 4.566 0 40 DJAB O=C(Nc1ccccc1Cl)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 43146972 UFLYLLDNEBKEBP-NXEZZACHSA-N 320.742 4.583 0 40 DJAB Cc1ccc(NC(=O)CNc2cccc3ccccc23)cc1Cl 66191062 VXQLQZHVRZVHOD-UHFFFAOYSA-N 324.811 4.852 0 40 DJAB Clc1ccc2c(Cl)c(Br)c(Cl)nc2c1 95098199 GHIKGUSNXJGMMW-UHFFFAOYSA-N 311.393 4.958 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1 408585885 JWEVNBSYSVNACS-UHFFFAOYSA-N 310.180 4.644 0 40 DJAB c1ccc(Cn2cnc(-c3ccccc3)c2-c2ccncc2)cc1 585137460 ADWHTTKBQYXKAX-UHFFFAOYSA-N 311.388 4.660 0 40 DJAB Cc1ccc2nc(-c3ccc(O)cc3)c(NC3CCCCC3)n2c1 412102 ARTIMRDZLIRIGD-UHFFFAOYSA-N 321.424 4.760 0 40 DJAB O[C@@H](C[C@@H](Nc1ccccc1)c1ccccc1)c1ccccc1 977146 UTTCNVQWHANTRK-RTWAWAEBSA-N 303.405 4.964 0 40 DJAB CC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1 2503294 NKUWLNDOSNBZEV-UHFFFAOYSA-N 321.461 4.838 0 40 DJAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1cccc(C)c1C 3481958 NMFXRSBFPIBQHP-CQSZACIVSA-N 317.816 4.671 0 40 DJAB CCCCCCc1ccc(C2=N/C(=C\c3ccco3)C(=O)O2)cc1 4603544 QEHXMTGXPVRZSR-JXAWBTAJSA-N 323.392 4.747 0 40 DJAB Cc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(C)o2)c1 7885254 XCMJIZQNIDNJPU-LJQANCHMSA-N 318.376 4.668 0 40 DJAB CC(C)(C)SCCNC(=O)CCc1ccc(C(C)(C)C)cc1 10330605 CLCUFGYMITXIHN-UHFFFAOYSA-N 321.530 4.565 0 40 DJAB COc1cccc([C@H](C)NCCCc2ccccc2Cl)c1 11726838 ZVQUCWXZCKWZBP-AWEZNQCLSA-N 303.833 4.632 0 40 DJAB CN(C(=O)c1ccccc1COc1ccccc1)c1ccccc1 12745594 UMJGYZUMURUDFA-UHFFFAOYSA-N 317.388 4.542 0 40 DJAB O=C(C[C@H]1C=CCC1)Nc1cccc(-c2nc3ccccc3[nH]2)c1 12783804 MKIWZDMIWUZJTJ-AWEZNQCLSA-N 317.392 4.525 0 40 DJAB OC1=C2C=Nc3ccccc3N=C2C[C@H](c2ccccc2O)C1 18222460 WEVFWPLDGDRSKB-LBPRGKRZSA-N 304.349 4.570 0 40 DJAB O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2s1 18698652 NDIMDMHPNHXHJX-UHFFFAOYSA-N 322.433 4.754 0 40 DJAB CSc1ccc([C@H](C)NC(=O)c2ccccc2Cl)cc1 31694954 QGNSCTNRBXKOEJ-NSHDSACASA-N 305.830 4.553 0 40 DJAB CCc1ccccc1NC(=O)c1c(-n2cccc2)sc(C)c1C 32717026 GVOTYSJHRGJPNH-UHFFFAOYSA-N 324.449 4.970 0 40 DJAB Cc1cccc(-c2nccnc2[C@@H]2CCCN(C3CCCC3)C2)c1 72358316 DGWKJYJVCUIECA-GOSISDBHSA-N 321.468 4.574 0 40 DJAB NCC12C[C@@H]3C[C@@H](C1)CC(c1ccc(Cl)c(Cl)c1)(C3)C2 100427187 YUIZCCUAZPUNCI-MQAIEQDTSA-N 310.268 4.790 0 40 DJAB CC[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCC2 223013360 UGFPXQVQZYSUDQ-LJQANCHMSA-N 311.400 4.586 0 40 DJAB CC[C@@H](C)C(=O)c1ccc(COc2cc(F)ccc2F)cc1 575358261 PCZNRRBQRXTNTP-GFCCVEGCSA-N 304.336 4.773 0 40 DJAB O=C(CCC1CCCCC1)Nc1nnc(C2CCCCC2)s1 150861 SOGALOBHJMKHRG-UHFFFAOYSA-N 321.490 4.885 0 40 DJAB O=C(Oc1ccc2cc(Br)ccc2c1)C1CCCC1 364396 UZHPTHSHVVMXBB-UHFFFAOYSA-N 319.198 4.698 0 40 DJAB Cc1cc(C)c2c(CC(=O)Nc3cccc(C)c3C)coc2c1 1448498 PHCKFDZYRROYFF-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB Cc1ccc(CNc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1 3329208 KWZWRSNQTXKGRH-CYBMUJFWSA-N 323.465 4.737 0 40 DJAB Cc1cc2oc(=O)cc(CN3CCCCCC3)c2cc1C(C)C 3342460 HQECTECVKOAIPK-UHFFFAOYSA-N 313.441 4.601 0 40 DJAB Cc1cc(Cl)cc2sc(NC(=O)c3ccccc3F)nc12 4331308 QYCPCSDCCFPSTP-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB CCOc1ccccc1[C@@H]1Nc2ccc(C)cc2-c2cc(C)nn21 4458698 YQUHYHRIBIBQBM-HXUWFJFHSA-N 319.408 4.538 0 40 DJAB O=C(CCCSCCC(=O)c1ccccc1)c1ccccc1 4653542 WMWUNNHYGYSTOK-UHFFFAOYSA-N 312.434 4.656 0 40 DJAB CCc1cccc(C)c1NC(=O)COc1cc(C)cc(C)c1C 5474574 DGMYWMOROMTDNW-UHFFFAOYSA-N 311.425 4.500 0 40 DJAB Cc1csc(NC(=O)Cc2coc3ccc4ccccc4c23)n1 6548497 VXLVBVHQDUIWFQ-UHFFFAOYSA-N 322.389 4.532 0 40 DJAB CC[C@@]12CCC3=C(CCc4cc(OC)ccc43)C1=CCCC2=O 6934167 UYGNLQUMWXLTKY-OAQYLSRUSA-N 308.421 4.875 0 40 DJAB Cc1ccc(Cl)c(Oc2nc3cc(C)nn3c3ccccc23)c1 7737787 YGTOKQHIVXXIGU-UHFFFAOYSA-N 323.783 4.945 0 40 DJAB Cc1ccc(CNC(=O)N[C@@H](C)c2cccc3ccccc23)cc1 8392512 JLJHRFYECHCXIW-INIZCTEOSA-N 318.420 4.709 0 40 DJAB c1cncc(Oc2nc(-c3cccs3)nc3ccccc23)c1 9321994 AYVNPGARPXYWCZ-UHFFFAOYSA-N 305.362 4.546 0 40 DJAB CN(C(=O)c1cccc(OCc2ccccc2)c1)C1CCCCC1 10472868 DPWBQEYUDNVABC-UHFFFAOYSA-N 323.436 4.670 0 40 DJAB C[C@H](NC(=O)c1cccc(Cl)c1Cl)c1cccs1 12802233 AZUNSFPQBQKKOS-QMMMGPOBSA-N 300.210 4.546 0 40 DJAB O=C(CCC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 15417897 IQZIJKPKAQYSLD-UHFFFAOYSA-N 322.191 4.595 0 40 DJAB CC(C)Sc1ccccc1C(=O)N1CCCc2ccccc21 20612848 YQZYLZSCVICWGE-UHFFFAOYSA-N 311.450 4.780 0 40 DJAB O=C(Nc1ccc2ccccc2c1)[C@H]1CCCc2ccccc21 24833839 GWPPJVFJUBCOMA-FQEVSTJZSA-N 301.389 4.898 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc(F)c(F)c1F 28210602 CJDLMIJGAUNVFR-UHFFFAOYSA-N 320.097 4.663 0 40 DJAB O=C(O)c1ccc2nc(-c3cc(Cl)ccc3Cl)sc2c1 73635312 VEIQFODQDUXANZ-UHFFFAOYSA-N 324.188 4.968 0 40 DJAB Cc1ccc([C@@H](O)CN[C@@H](C)c2ccc3ccccc3c2)cc1 84148686 VYJDAVKCTLUHBW-KKSFZXQISA-N 305.421 4.532 0 40 DJAB Cc1ccc(CNC(=O)c2cc3c(ccc4ccccc43)o2)cc1 113941292 SHSDLULPULVWSD-UHFFFAOYSA-N 315.372 4.824 0 40 DJAB CCc1ccc(NC(=O)CCc2cccc3ccccc23)cc1 222659837 MPOKBIDLUUDCAW-UHFFFAOYSA-N 303.405 4.974 0 40 DJAB Cc1ccc(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1C 223449800 RSGSSYXPTYNWPP-GOSISDBHSA-N 309.453 4.649 0 40 DJAB CCCCOc1ccc(NC(=O)C(F)(F)F)c2ccccc12 225783069 PKKAIGIQYSLHFX-UHFFFAOYSA-N 311.303 4.520 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2cccc3ccccc23)C1 2232533 IFGUNDHGPBSQBC-KKSFZXQISA-N 307.437 4.881 0 40 DJAB Cc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)c(C)c1 3330644 GHBSHWWPZJSSNV-UHFFFAOYSA-N 308.208 4.540 0 40 DJAB COc1ccc2ccc(Oc3ncnc4sccc34)cc2c1 3405784 UQGGCLWZZNILGZ-UHFFFAOYSA-N 308.362 4.645 0 40 DJAB O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1 3612407 ZVUVBRNZBOZLBU-UHFFFAOYSA-N 322.202 4.676 0 40 DJAB Cc1ccc(NC(=O)CSCc2c(F)cccc2Cl)cc1 5463986 NCGFVGXIWLEMKJ-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB CC(C)(C)NCc1cc(Cl)ccc1OCc1ccc(F)cc1 6882527 IYPAKWPYPOPKBM-UHFFFAOYSA-N 321.823 4.946 0 40 DJAB Cc1cccc(N(C(=O)Nc2ccccc2)C2=NCCC2)c1C 17135616 LYTPYTZUEWGGSL-UHFFFAOYSA-N 307.397 4.534 0 40 DJAB CC(C)N(c1ccc([C@@H]2CCCCN2C(C)C)cn1)C(C)C 72212977 UBVJPDBCBUIOPP-SFHVURJKSA-N 303.494 4.640 0 40 DJAB CCC(=O)CC(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C 96171911 LYKSBMPDRZIOMV-UHFFFAOYSA-N 304.430 4.556 0 40 DJAB CC[C@H](NC(=O)c1ccc(OC)c(C)c1)c1ccc(C)c(C)c1 222739465 UTEZKUJFQVGVEG-SFHVURJKSA-N 311.425 4.502 0 40 DJAB CCc1cccc(CC)c1NC(=O)Cc1ccc(Cl)cc1F 224292324 VNZVZPMKCNHIJM-UHFFFAOYSA-N 319.807 4.785 0 40 DJAB Cc1ccc(CCCNC(=S)Nc2ccccc2Cl)cc1 225386619 BOBDASVOCWZQJR-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB CCCOC(=O)c1ccc(Nc2cccc3ccccc23)c(N)c1 225421449 BMLMMDLDFCDROB-UHFFFAOYSA-N 320.392 4.732 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@H]2[C@H]3CC[C@H]1[C@H]2C3 227052253 XROMWFGFPUQVOV-KHAFSYESSA-N 310.224 4.614 0 40 DJAB O=C(c1ccccc1)n1c2c(c3cc(Cl)ccc31)CCCC2 227158288 PSCDTYHKGNQOMP-UHFFFAOYSA-N 309.796 4.862 0 40 DJAB Cc1cccc(-c2noc(COc3cc(C)cc(C)c3C)n2)c1 199798 ROMLSKUGWKXTKS-UHFFFAOYSA-N 308.381 4.549 0 40 DJAB CC(=O)c1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1 348821 GFRKDRVUUBTHRN-UHFFFAOYSA-N 301.430 4.680 0 40 DJAB c1coc(-c2nc3nc4ccccc4nc3n2C2CCCCC2)c1 537611 MFSOIDAQUFRIFD-UHFFFAOYSA-N 318.380 4.745 0 40 DJAB Cc1ccc2nc(-c3cccc(NC(=O)c4ccco4)c3)oc2c1 1414003 IMLGRALAVQDOGN-UHFFFAOYSA-N 318.332 4.649 0 40 DJAB CCCOc1ccc(NC(=O)/C=C/C=C/c2ccccc2)cc1 1783335 VHNPUWHMLRCMBL-JMQWPVDRSA-N 307.393 4.684 0 40 DJAB Cc1ccc(N[C@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 3352800 NPANGQRACIPYEX-OAHLLOKOSA-N 304.393 4.587 0 40 DJAB Cc1[nH]c2ccccc2c1[C@@H](c1ccncc1)N1CCC(C)CC1 4247770 CABFEBBOJPREEP-OAQYLSRUSA-N 319.452 4.693 0 40 DJAB Cc1ccc2nc(N3CCC(C)CC3)nc(-c3ccccc3)c2c1 6846887 HGQVMWSPZMHBGF-UHFFFAOYSA-N 317.436 4.842 0 40 DJAB O=C(Nc1cccc2ncccc12)c1ccc(C(F)(F)F)cc1 7757876 KHHHLFQBZOAEJN-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB CC(C)N(C(=O)Cc1coc2ccc3ccccc3c12)C1CC1 12934173 UYPBFTIDJGWFGF-UHFFFAOYSA-N 307.393 4.528 0 40 DJAB CC(C)Oc1ccc([C@@H](NCc2ccco2)c2ccccc2)cc1 13685568 WILRNXBYRWJQRW-NRFANRHFSA-N 321.420 4.946 0 40 DJAB COc1ccccc1NC(=O)NC1CCC(c2ccccc2)CC1 20539404 UCCMKJHEZILILH-UHFFFAOYSA-N 324.424 4.543 0 40 DJAB O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCc2ccccc21 25011585 SNKWIDWDTGVADY-UHFFFAOYSA-N 323.392 4.757 0 40 DJAB Cc1[nH]c(=S)ccc1[C@@H]1CCCCN1C(=O)OC(C)(C)C 72218408 PUJDAAJZXLUPRB-ZDUSSCGKSA-N 308.447 4.515 0 40 DJAB O=C(OCc1ccccc1)N1CCC[C@H]1c1ccc2[nH]ccc2c1 72221728 WCNWYWXSGTWYIT-IBGZPJMESA-N 320.392 4.642 0 40 DJAB O[C@@H](c1ccc(F)c(Br)c1)C1CCCCCC1 89065331 STSPSAYHOQWEOU-CQSZACIVSA-N 301.199 4.592 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1 98072820 XVLBKGOVMVJQTF-UHFFFAOYSA-N 308.303 4.966 0 40 DJAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CCc2c[nH]c3ccccc23)C1 100787790 QIAHBQIVPBXZPK-IERDGZPVSA-N 324.468 4.528 0 40 DJAB COC1=N[C@@]2(C)C(C)=C(c3ccccc3)[C@@]1(C)c1ccccc12 104235947 GYDWNULVKPTFRB-RTWAWAEBSA-N 303.405 4.705 0 40 DJAB CCCC[C@H](CC)CNC(=O)CSCc1ccc(C)cc1 223399290 VTQBLBRNKKNJNW-INIZCTEOSA-N 307.503 4.561 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@@H](C)Sc1ccc(OC)cc1 224339484 UWRRNMJVQYAUGJ-CABCVRRESA-N 323.502 4.508 0 40 DJAB Cc1ccc([C@@H](NC(=O)NC2CCCCC2)c2ccccc2)cc1 225755793 MHDASOFYXACDPB-FQEVSTJZSA-N 322.452 4.716 0 40 DJAB CCCCN(CCCC)C(=O)c1ccc2oc(Cl)nc2c1 225978034 LAGIYNIZGNYOGN-UHFFFAOYSA-N 308.809 4.524 0 40 DJAB Cc1cc2c(cc1C)N([C@@H](C(=O)O)C(C)C)C(C)(C)C[C@H]2C 260619529 NJMUHVOSRYZCCW-RHSMWYFYSA-N 303.446 4.505 0 40 DJAB CC[C@H]1CCc2sc(C(=O)NC3CCCCCC3)cc2C1 3330049 CARBUQKFRFDEFK-ZDUSSCGKSA-N 305.487 4.716 0 40 DJAB CCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1 6870043 QTXHAPVQHRJICM-UHFFFAOYSA-N 314.392 4.519 0 40 DJAB O=C(CNc1cccc2ccccc12)Nc1cccc(Cl)c1 7955277 RDFVZWGFLMOEBM-UHFFFAOYSA-N 310.784 4.544 0 40 DJAB Cc1cccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)no2)c1 9134046 KWYTYRRRCGRRGQ-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB O=C(CCOc1ccccc1)Nc1ccc(-c2ccccc2)cc1 9218016 YVWAIIJVOZVODC-UHFFFAOYSA-N 317.388 4.761 0 40 DJAB Clc1ccc2[nH]c(SCc3nc4ccccc4o3)nc2c1 9319391 PDDYZUVEBMVIIK-UHFFFAOYSA-N 315.785 4.650 0 40 DJAB CCc1ccc(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)cc1 11917040 XZFLPKZLQSLAHJ-UHFFFAOYSA-N 324.355 4.604 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](C)Oc1cccc2ccccc12 13708872 ONKFYWRNSZEZHS-OAHLLOKOSA-N 319.404 4.808 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccccc1Cl 13709749 APSXSVTUHZIILB-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1ccccc1[C@H](C)NC(=S)Nc1cccc(Cl)c1 16241033 UQUOSNJYDMMTBF-LBPRGKRZSA-N 304.846 4.696 0 40 DJAB CC(=O)Nc1nc(-c2ccc(-c3cccc(F)c3)s2)cs1 27913828 JAZOUUZYKHLMIJ-UHFFFAOYSA-N 318.398 4.636 0 40 DJAB CCCc1ccc(-c2ccc(NC(=O)C3CCOCC3)cc2)cc1 75140529 BUWNMRXEVHITEG-UHFFFAOYSA-N 323.436 4.671 0 40 DJAB C[C@H]1CCCC[C@H]1OCC(=O)Nc1cccc(Cl)c1Cl 95396272 FWUWCRDCCKOVLC-GXFFZTMASA-N 316.228 4.527 0 40 DJAB O=C(CSCc1ccccc1Cl)NCCC1=CCCCC1 104753526 ZJMREIJASOIAIA-UHFFFAOYSA-N 323.889 4.580 0 40 DJAB CC[C@H](NC(=O)Cc1cc(C)ccc1C)c1ccc(C)c(C)c1 219277063 VXPKZVPBACXWED-FQEVSTJZSA-N 309.453 4.730 0 40 DJAB CCCCN(CCCC)C(=O)c1ccc2sc(Cl)nc2c1 225977984 HGQBKGULFDSYTP-UHFFFAOYSA-N 324.877 4.992 0 40 DJAB CCCN(Cc1ccccc1)C(=O)c1ccc2sc(C)nc2c1 408980078 UMEKNXZJMLUUMI-UHFFFAOYSA-N 324.449 4.657 0 40 DJAB COc1ccccc1NC(=O)C[C@H](C)Cc1cc(C)cc(C)c1 249069 XJYBAKSVSQKCNC-MRXNPFEDSA-N 311.425 4.519 0 40 DJAB CCC[C@](O)(c1ccccc1)[C@@H](c1ccccc1)c1ccccn1 1670648 ZAESWXHOQHZALA-VXKWHMMOSA-N 317.432 4.901 0 40 DJAB NC[C@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12 3370007 ZPKMAEIACURLLY-CYBMUJFWSA-N 305.208 4.565 0 40 DJAB Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)N(C)C 3446331 NUJCXNULIYWZQV-UHFFFAOYSA-N 324.811 4.565 0 40 DJAB Cc1cccc(O[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)c1 6812340 CNYMTVAVFMSQLY-LBPRGKRZSA-N 314.772 4.838 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C)c(C)c1 8480937 XJHSMMVKSIWOTG-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CCCCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C 9064337 LNMSHTXOJBGADD-UHFFFAOYSA-N 323.396 4.717 0 40 DJAB CCCCC(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 10691850 KIHLWBQUZWHCTM-GOSISDBHSA-N 320.436 4.606 0 40 DJAB Cc1ccc(Cl)c(Oc2ccc(Br)cc2N)c1 14630958 GGYMPQVACKXBMC-UHFFFAOYSA-N 312.594 4.785 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(Cl)o1 32753967 QQYWGONIFUGHRX-JTQLQIEISA-N 303.745 4.512 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1[nH]c2ccccc2c1Cl 40143029 UUHJVSSGNBXMQJ-UHFFFAOYSA-N 305.164 4.727 0 40 DJAB COc1ccc(OCCCn2c(C(C)C)nc3ccccc32)cc1 40231320 ZECLIWWQEWZUTK-UHFFFAOYSA-N 324.424 4.637 0 40 DJAB CCCCCOc1ccc(C(=O)CCCCC(=O)OCC)cc1 43214341 LPZAIGQJVFNORY-UHFFFAOYSA-N 320.429 4.562 0 40 DJAB Cc1ccc(NC(=O)CCc2ccc(-c3ccccc3)[nH]2)cc1F 58157584 HHPXGGFIJAGBDH-UHFFFAOYSA-N 322.383 4.701 0 40 DJAB Cc1ccc(-n2c(C)nnc2SCCCc2ccccc2)cc1 75333102 QSSDAYBBJGALNJ-UHFFFAOYSA-N 323.465 4.609 0 40 DJAB O=C1Nc2ccccc2[C@@H]1Cc1ccc(-c2ccccc2Cl)o1 95481391 HPVYSAOMKQLRCX-HNNXBMFYSA-N 323.779 4.878 0 40 DJAB Cc1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl 95916391 ZJBARYRWWXCGPI-UHFFFAOYSA-N 320.644 4.575 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2c2ncnc3c2[nH]c2ccccc23)C1 100755165 QIOBAEDFAIGJNV-RNODOKPDSA-N 320.440 4.516 0 40 DJAB biogenic CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cccc(C)c1C 113951249 CTVAVZJNSQFJLC-SFHVURJKSA-N 311.425 4.716 0 40 DJAB Nc1cc(-c2nc3ccc(F)cc3s2)cc(Cl)c1Cl 216732547 DLGUNDYUDBOUHA-UHFFFAOYSA-N 313.184 4.991 0 40 DJAB CC[C@]1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21 521393 AUEWKWSWSOPFQW-OAQYLSRUSA-N 317.388 4.593 0 40 DJAB COc1ccc(O[P@@](C)(=O)Nc2ccc(Cl)cc2)cc1 3157042 VRMFNYHZFXAQRF-HXUWFJFHSA-N 311.705 4.662 0 40 DJAB Cc1sc(Nc2ccc(C(=O)O)cc2)nc1-c1ccccc1 4639076 BXNVWSWKZAHPTE-UHFFFAOYSA-N 310.378 4.560 0 40 DJAB CSc1ccc2nc(NC(=O)c3cccc(C)c3)sc2c1 5299081 FBYLUJAHBSUJGF-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB O=C(Oc1cccc2ccccc12)c1ccc(OC(F)F)cc1 6213544 XOZSCNJBGSJEJY-UHFFFAOYSA-N 314.287 4.660 0 40 DJAB Cc1ccc(CC(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1C 6652086 COSWNKZSFSTEHI-KRWDZBQOSA-N 317.432 4.877 0 40 DJAB O=C(Nc1ccc(Cl)cc1)Nc1cccc2c1CCCC2 6863549 DLKWEWMXWGTFPE-UHFFFAOYSA-N 300.789 4.863 0 40 DJAB Clc1ccc(COc2ccc(CNc3ccccn3)cc2)cc1 19772663 FAAIJFDYBNPBDR-UHFFFAOYSA-N 324.811 4.926 0 40 DJAB Cc1ccc([C@H]2NCc3c(sc(C)c3C)-n3cccc32)cc1 32919298 QWHSTYZJZYJOPP-GOSISDBHSA-N 308.450 4.657 0 40 DJAB Cc1c(C(=O)N(C)Cc2cccs2)oc2c(Cl)cccc12 39479355 WOMTXJAETYKEDV-UHFFFAOYSA-N 319.813 4.728 0 40 DJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NC2CCCCCCC2)c1 44899810 DWXZDSYBFMWQRD-KRWDZBQOSA-N 317.473 4.608 0 40 DJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cccc2ccccc12 44901736 XFAWUMFRWRAAOL-LJQANCHMSA-N 323.367 4.775 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1C 51354174 GPZXGANKKIUJJB-UHFFFAOYSA-N 308.303 4.966 0 40 DJAB CC[C@@H](C)Nc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1 72213483 OCNHBINLNOCLPC-APWZRJJASA-N 309.457 4.629 0 40 DJAB Cc1c(Cl)cccc1C(=O)c1cccc(Br)c1 95916370 AVMLEUIJKFHDGY-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB O=C1[C@H](Cc2cccs2)c2ccccc2N1c1ccccc1 101014324 NOAAQJRGNCBIJW-QGZVFWFLSA-N 305.402 4.753 0 40 DJAB CC1CCN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)CC1 216841577 XJLXDJMSBSEDCH-UHFFFAOYSA-N 324.399 4.866 0 40 DJAB CC[C@@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccccc1 222964583 VSBKAGIPIRRVPW-LJQANCHMSA-N 307.437 4.766 0 40 DJAB CCCN1CC=C(c2nc3cc(Cl)cc(Cl)c3o2)CC1 226250006 IGMDDRFURYXLBO-UHFFFAOYSA-N 311.212 4.634 0 40 DJAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccco1 51979 UGCFEPJREQWVKW-UHFFFAOYSA-N 320.373 4.809 0 40 DJAB O=C(Oc1ccc(Cl)cc1Cl)C(Cl)=C(Cl)Cl 1569210 LEXMXCOOYRFBEQ-UHFFFAOYSA-N 320.386 4.784 0 40 DJAB C[C@@H]1C(=O)CC(C)(C)C=C[C@H]1[C@@H]1C=CC(C)(C)CC(=O)[C@@H]1C 5029071 WFWJTQAQLKGABJ-QKPAOTATSA-N 302.458 4.601 0 40 DJAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1 5601681 RLSUMGGBPCKBQT-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB O=C(Cc1c(Cl)cccc1Cl)O[C@H]1CCc2ccccc21 7002622 JWGBXZIOFPVFFJ-INIZCTEOSA-N 321.203 4.767 0 40 DJAB CC(C)c1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1 7584006 LDZDAONVVLAGIJ-ZDUSSCGKSA-N 316.445 4.997 0 40 DJAB Cc1[nH]nc(-c2ccc(O)cc2O)c1Oc1ccc(C(C)C)cc1 7735921 PDOHDLBSSGDWET-UHFFFAOYSA-N 324.380 4.712 0 40 DJAB CCCC[C@H](CC)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 9483458 QCZXEQBCARYDDV-LBPRGKRZSA-N 306.837 4.768 0 40 DJAB C[C@@H](Sc1nnc(-c2ccncc2)o1)c1ccccc1Cl 9691572 OCVLEWFEVUZHNP-SNVBAGLBSA-N 317.801 4.638 0 40 DJAB Cc1cc(CNC(=O)c2ccccc2-c2ccccc2)ccc1F 10999408 WUZAFPXNFQSJHQ-UHFFFAOYSA-N 319.379 4.731 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)N[C@H](C)c1ccccc1 12762162 HEEJZMIDCPGTTI-OAHLLOKOSA-N 316.404 4.548 0 40 DJAB O=C(Nc1ccccc1)N[C@@H]1CCSc2ccc(Cl)cc21 14246005 QOKHKDAFTZPEDZ-CQSZACIVSA-N 318.829 4.699 0 40 DJAB COc1ccc2cc([C@H](C)C(=O)Nc3ccc(F)cc3)ccc2c1 15577106 IUPGNZBEAIWKBJ-ZDUSSCGKSA-N 323.367 4.730 0 40 DJAB Cc1ccc(C)c(NC(=O)Cc2coc3cc(C)c(C)cc23)c1 16020406 KISFHXXGTQBZBE-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB C[C@@](O)(CCCc1ccccc1)c1ccc(Br)cc1 16576291 YUTDCQBVDHXXIN-QGZVFWFLSA-N 319.242 4.680 0 40 DJAB CCc1ccc2nc(C)cc(Nc3ccccc3C(=O)O)c2c1 78401608 NANCKMHPRRPLGG-UHFFFAOYSA-N 306.365 4.547 0 40 DJAB C[C@@H](Nc1ncnc2ncccc12)c1ccc(Cl)c(Cl)c1 95973291 TZIHNYPXWDYJCK-SECBINFHSA-N 319.195 4.505 0 40 DJAB C/C=C/C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C 500521 CHOIAKHIWWDUGT-YIANJXEMSA-N 306.409 4.541 0 40 DJAB c1ccc(CNc2nc3ccccc3n2Cc2ccccc2)cc1 513221 MEIMMRRAQLHVQI-UHFFFAOYSA-N 313.404 4.697 0 40 DJAB Cc1cccc(/N=c2\scc(C)n2Cc2ccccc2)c1C 1455171 RIHJWHGLBSBEAK-VXPUYCOJSA-N 308.450 4.756 0 40 DJAB O[C@@H](Cc1ccc2ccccc2n1)c1cccc(C(F)(F)F)c1 1494993 DGRBZNRHQQJHDE-KRWDZBQOSA-N 317.310 4.530 0 40 DJAB in-vitro CC(C)(C)/C=C/N1N=NC(c2ccccc2)(c2ccccc2)C1=O 1586843 MPWTULWJHZTOMA-CCEZHUSRSA-N 319.408 4.699 0 40 DJAB CN(c1ccccc1)[C@H](c1ccccc1)[C@H](O)c1ccccc1 1720242 LYCDYVURSXYADR-NHCUHLMSSA-N 303.405 4.598 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)n2)o1 3332796 JWYXXAPWLVYKJO-UHFFFAOYSA-N 324.361 4.710 0 40 DJAB Cc1ccc(C)c(NC(=O)Cc2csc(-c3ccccc3)n2)c1 3446094 CHYYBKJKRXVTDW-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)Cc1c[nH]c2ccccc12 3592063 GOKAPVNQUUOBKE-UHFFFAOYSA-N 306.409 4.781 0 40 DJAB COC1=CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@@]43CO3)[C@@]2(C)CC1 3982463 HECCEGWAJYZYKW-ZWJPJJENSA-N 314.469 4.858 0 40 DJAB biogenic Cc1ccccc1-c1ccc(Nc2cnc3ccccc3c2)nn1 4859034 DFTGCASWHZTKCJ-UHFFFAOYSA-N 312.376 4.744 0 40 DJAB Cc1ccc(-c2n[nH]c(SC/C=C/c3ccccc3)n2)cc1 5867997 NFRRQIQXPCMAIW-VMPITWQZSA-N 307.422 4.586 0 40 DJAB O=C(/C=C\c1ccc(F)cc1)Nc1nc(-c2ccccc2)cs1 6133458 YGMRGXSJAXRXIW-FLIBITNWSA-N 324.380 4.601 0 40 DJAB Cc1ccc(C)c(NC(=S)N[C@@H](C)CCc2ccccc2)c1 7528373 CCSAXWOVUSATHB-INIZCTEOSA-N 312.482 4.611 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C(C)C)cc1 8041404 XGBRXDZYNVKABK-LJQANCHMSA-N 311.425 4.915 0 40 DJAB Cc1nc2sccn2c1-c1nc(-c2cccs2)cs1 12541360 ONYHUHZABJGVJZ-UHFFFAOYSA-N 303.437 4.556 0 40 DJAB Cc1cccc(C)c1NC(=O)c1csc(-c2cccs2)n1 12905529 XQRZIWQHIBBSDR-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB CSc1cccc(NC(=O)c2sccc2-n2cccc2)c1 25153986 ROBOAJARAJGDPX-UHFFFAOYSA-N 314.435 4.513 0 40 DJAB CCC[C@@](OC)(c1c[nH]cn1)C(c1ccccc1)c1ccccc1 33882861 UCJKAZHIPMERPB-OAQYLSRUSA-N 320.436 4.884 0 40 DJAB in-vitro Cc1cccc2ccn(-c3cc(Br)ccc3F)c12 95915660 UHYGZQKMOUOFBU-UHFFFAOYSA-N 304.162 4.841 0 40 DJAB CCN(Cc1ccccc1)c1ccc(Br)c(F)c1 95915942 FRTRCAXXIDYOGY-UHFFFAOYSA-N 308.194 4.615 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccccc2)n1 121753 UDSYJVBVXRWNKE-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB O=C(COc1ccccc1)O[C@@H]1CCCC[C@@H]1C1CCCCC1 1596194 UTDIZJIMZCHASU-RTBURBONSA-N 316.441 4.748 0 40 DJAB O=C(Nc1ccccn1)c1sc2cccc(Cl)c2c1Cl 2766910 IPOYCFLLPZTTEI-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CN(C)c1ccc(Sc2ccc(Br)cc2)cc1 3051018 YDIRITRMOOBUBO-UHFFFAOYSA-N 308.244 4.666 0 40 DJAB CCCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 3148328 JJYNSJRWMGNHIQ-UHFFFAOYSA-N 317.429 4.695 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(O)c1 4666379 QILNOOMXJMRWDX-OAHLLOKOSA-N 311.425 4.641 0 40 DJAB Cc1cccc(NC(=O)c2sc(-c3ccccc3)nc2C)c1C 7995890 YAACRWSMKMTQSZ-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2cccc3ncccc23)o1 12819181 HTDHDJUULGQIGM-FSEJROPFSA-N 318.376 4.603 0 40 DJAB C/C=C/C=C/C(=O)N[C@@H](c1ccccc1)c1cc2ccccc2o1 12937862 OFFUELTYCCHPEL-OWMPKMOWSA-N 317.388 4.771 0 40 DJAB Cc1cc(C(=O)Nc2ccc(Cl)c3ncccc23)sc1C 13012852 FBZJOHWQRJLKKV-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB C[C@H](NC(=O)c1ccc(-c2ccccc2F)o1)c1cccs1 14248454 ZUNNRBHQVROXOX-NSHDSACASA-N 315.369 4.638 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C)cc(C)c1 22519820 YBTSTEVPOGDDDH-SFHVURJKSA-N 311.425 4.716 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@H](C)Oc1ccccc1C 30855225 OECBBTCVRJHCQF-HNNXBMFYSA-N 311.425 4.526 0 40 DJAB CN(C(=O)c1cccc(OCc2cccs2)c1)c1ccccc1 32642539 HQRAZIFJBXXFNK-UHFFFAOYSA-N 323.417 4.604 0 40 DJAB Cc1cccc(NC(=O)N(C)[C@H](C)c2ccc(F)cc2)c1C 40095294 IZTUNEKPTALKML-CQSZACIVSA-N 300.377 4.667 0 40 DJAB Cc1cc(F)ccc1NC(=O)N[C@@H](C)c1ccccc1Cl 40103555 APTXOWLIEIDQGJ-NSHDSACASA-N 306.768 4.670 0 40 DJAB Oc1ccc(CNc2ccc(Cl)cc2Cl)cc1Cl 48727955 ZKKNYYPXBSZUCI-UHFFFAOYSA-N 302.588 4.965 0 40 DJAB Clc1nc2c(Cl)cccc2c(Cl)c1Br 95098198 ZOKMZMWLPKIEAI-UHFFFAOYSA-N 311.393 4.958 0 40 DJAB Cc1noc([C@H](C)S[C@@H](C)c2ncc(-c3ccccc3)o2)n1 95414548 CQPQOAJHLDSHLT-QWRGUYRKSA-N 315.398 4.588 0 40 DJAB CC[C@H](c1ccccc1)[S@](=O)[C@@H](C)c1c(F)cccc1F 95962086 ZOBKMYLPMBHCLW-LSWYUMSHSA-N 308.393 4.926 0 40 DJAB CN(Cc1ccccc1)C(=O)CCc1ccc(Cl)c(Cl)c1 225320918 KQPYLCISGMUVHJ-UHFFFAOYSA-N 322.235 4.585 0 40 DJAB Clc1ccc(CN2CC=C(c3nc4ccccc4o3)CC2)cc1 226251123 QBIIHWWQVQBDMI-UHFFFAOYSA-N 324.811 4.771 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@@H]2CCCC[C@@H]2C)c1 228971409 UBIKWLBPKDQQCE-LSDHHAIUSA-N 304.434 4.710 0 40 DJAB O=C(NC1CCCCC1)c1c(Cl)ccc(Cl)c1Cl 118348 CMKMCVPWZMWLAH-UHFFFAOYSA-N 306.620 4.709 0 40 DJAB O=C(Nc1ccc2ncccc2c1)c1cc(Cl)ccc1Cl 198667 OHTLDCITAZOTJK-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB COc1ccc2oc3cc(C)[n+]([O-])c(-c4ccc(C)cc4)c3c2c1 543549 BWMRZPZVODSGTH-UHFFFAOYSA-N 319.360 4.512 0 40 DJAB Cc1ccc(C)c(OC(=O)Nc2cccc(C(F)(F)F)c2)c1 1096747 UWMAZPWLPWYQGC-UHFFFAOYSA-N 309.287 4.933 0 40 DJAB CC(C)N(C(C)C)P1N(C(C)(C)C)N=NN1C(C)(C)C 1584737 GVDKKBKHACHEST-UHFFFAOYSA-N 301.419 4.829 0 40 DJAB Cc1cccc(NC(=O)CSc2c(C)[nH]c3ccccc23)c1 2718327 PWKMNWCHICTDMH-UHFFFAOYSA-N 310.422 4.516 0 40 DJAB NCC12C[C@H]3C[C@@H](C1)CC(c1ccc(Cl)c(Cl)c1)(C3)C2 4838082 YUIZCCUAZPUNCI-GKUGFIGPSA-N 310.268 4.790 0 40 DJAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)n2cccc2)cc1C 5055336 HILLKXNLRPHLFY-HXUWFJFHSA-N 318.420 4.527 0 40 DJAB CCOc1ccc([C@]2(C)OC(=O)[C@H]3CCCC[C@H]32)c2ccccc12 5064736 FSKMULOLBSFSPE-CSODHUTKSA-N 324.420 4.817 0 40 DJAB Cc1ccc(CSCC(=O)Nc2ccc(F)c(Cl)c2)cc1 6378325 VXQBXHIXTDCKAW-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB O=C(NCc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 6926340 IIFFNYRCCAHJJD-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB CCc1cccc2c(C=O)cn(CCOc3ccc(C)c(C)c3)c12 6945366 PJSCRUIIHORYTM-UHFFFAOYSA-N 321.420 4.712 0 40 DJAB CC[C@H](C)c1ccc(S(=O)(=O)Nc2cccc(C)c2C)cc1 7053052 ARPXVXPYHVDXMB-ZDUSSCGKSA-N 317.454 4.618 0 40 DJAB Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](C)c1ccccc1 7995989 QDLCJXBMCGGIAS-ZDUSSCGKSA-N 322.433 4.610 0 40 DJAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2cccc(Cl)c2)c1 8287457 VQLQWVQJTJLJDI-UHFFFAOYSA-N 315.800 4.558 0 40 DJAB Clc1ccc(-n2nc(Cl)nc2-c2cccc(Cl)c2)cc1 22125743 NLPSPKPANFAMRV-UHFFFAOYSA-N 324.598 4.895 0 40 DJAB Cc1ccccc1[C@@H](C)NC(=O)C1(c2ccccc2)CCCC1 29198700 ZCBDRSPRTSSTDJ-QGZVFWFLSA-N 307.437 4.684 0 40 DJAB CCc1cc(N)cc(C)c1NC(=O)c1ccc(Cl)cc1Cl 45889038 PHUSLKUESJDCPA-UHFFFAOYSA-N 323.223 4.699 0 40 DJAB Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=O)[C@@H]2C)cc1 57218382 ORKDRKWSOGIHNW-SMOSDQRPSA-N 307.437 4.530 0 40 DJAB CC(C)c1noc(CN(C)c2ccc(Oc3ccccc3)cc2)n1 58418775 NMRSTZOSYSJYPP-UHFFFAOYSA-N 323.396 4.622 0 40 DJAB C[C@@H]1CCCCN1C(=O)c1ccc(-c2nc3ccccc3o2)cc1 59842897 FBURKPPRRLECTN-CQSZACIVSA-N 320.392 4.509 0 40 DJAB CCCNC(=O)c1scc(-c2ccc(C)cc2)c1-n1cccc1 64472631 YGOQSQLCTCXUDO-UHFFFAOYSA-N 324.449 4.654 0 40 DJAB Cc1cc(Br)c2nc(-c3ccc(Cl)cc3)[nH]c2c1 73633928 XZDRWTWYSCGNLU-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CC(C)=C[C@@H]1[C@H](C(=O)N2CCC[C@@H]2c2cccc(C)c2)C1(C)C 106863110 APJYJDUVACDGGG-GUDVDZBRSA-N 311.469 4.897 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc3c(c2)CCC3)c1 228951868 GMXAHTOIPOFIFC-UHFFFAOYSA-N 324.424 4.952 0 40 DJAB Cc1nc2ccc(OCc3ccccc3)cc2c(O)c1C(C)C 302976980 KPJNKGWBNODVTP-UHFFFAOYSA-N 307.393 4.951 0 40 DJAB C[C@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccncc1 539597384 YYQYXVAQQAMHKS-HNNXBMFYSA-N 314.392 4.569 0 40 DJAB CC(C)CC(=O)Nc1nc2c(Cl)c(Cl)ccc2s1 557669 XMGAAYVJUUALMD-UHFFFAOYSA-N 303.214 4.588 0 40 DJAB CSc1nc(Oc2ccc(Cl)cc2)c2sccc2n1 1398452 XGPQMRNTZNGMQV-UHFFFAOYSA-N 308.815 4.859 0 40 DJAB CCc1ccc(NC(=O)CSC/C=C/c2ccccc2)cc1 2655155 SKERLGVTJWHPOF-RMKNXTFCSA-N 311.450 4.634 0 40 DJAB Cc1c(Cl)cccc1N1C(=O)c2cccc3cccc(c23)C1=O 3097274 UKABIWJIOWBTJA-UHFFFAOYSA-N 321.763 4.602 0 40 DJAB CC(=O)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1 5260846 MKHKACFWXKEBBF-UHFFFAOYSA-N 320.417 4.851 0 40 DJAB COc1ccc(-c2csc(-c3ccccn3)n2)cc1Cl 7643933 MYSPXGWTGWIDSL-UHFFFAOYSA-N 302.786 4.534 0 40 DJAB C[C@H]1CCC[C@@H](C)N1C(=S)Nc1ccc(Cl)c(Cl)c1 13826756 GAYQIKIIBPUHOO-AOOOYVTPSA-N 317.285 4.953 0 40 DJAB Cc1ccc(-c2ccc(CNCc3ccco3)o2)cc1Cl 13943029 FKZMBUGXKSBKRY-UHFFFAOYSA-N 301.773 4.791 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1cc(-c2ccccc2)on1 16705647 MSIFUUGIDNRXHU-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB O=C(c1cc2ccccc2s1)N1CCC[C@@H]1c1cccs1 22131794 KZOJONYPIRZABF-CYBMUJFWSA-N 313.447 4.940 0 40 DJAB O=C(Cc1ccc2c(c1)CCC2)Nc1ccc(Cl)cc1Cl 23135140 JQQDKIOLVNEZSN-UHFFFAOYSA-N 320.219 4.663 0 40 DJAB Cc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1 36614372 YKGRTDRBFQTMRP-UHFFFAOYSA-N 304.271 4.731 0 40 DJAB COc1ccc(Cl)cc1CN1CCC[C@H]1c1ccsc1 48288794 NDPMJVDYYMMSHK-HNNXBMFYSA-N 307.846 4.747 0 40 DJAB O=C(O)c1c(Cl)cccc1-c1ccc(C(F)(F)F)cc1 65354249 UIISFDIWYLVHEQ-UHFFFAOYSA-N 300.663 4.724 0 40 DJAB C[C@@H](c1ccc(F)cc1)[S@](=O)Cc1ccc(Cl)s1 78556146 AVUHAUFEYMAAFG-YYSFKGJASA-N 302.823 4.551 0 40 DJAB Cc1cc([C@H](NCc2nc(C)c(C)s2)C(C)C)c(C)s1 91731442 FAKVPWRRRKVPST-MRXNPFEDSA-N 308.516 4.925 0 40 DJAB CC(C)n1ccc(CN[C@H](c2ccccc2)C2CCCCC2)n1 95462813 NKQIYBVXWLQSJI-HXUWFJFHSA-N 311.473 4.875 0 40 DJAB O=C(O)CC1(CC(=O)c2ccc(-c3ccccc3)cc2)CCCC1 95633950 REEAWKPKOPFSKO-UHFFFAOYSA-N 322.404 4.962 0 40 DJAB Cc1ccc(-c2ccc(C(=O)Nc3ccccc3F)o2)cc1C 107759480 FIMKFERPRBJWMF-UHFFFAOYSA-N 309.340 4.955 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c(C)c1 223219999 QPSYAJQRNHYTJH-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB COc1cc(-c2nc3cc(-c4ccccc4)ccc3o2)ccc1O 226291036 BCSKMXDQOUPYQX-UHFFFAOYSA-N 317.344 4.876 0 40 DJAB O=c1nc(-c2ccccc2)cc(-c2ccccc2)n1-c1ccccc1 383237 KZDTXLGZDTZKLI-UHFFFAOYSA-N 324.383 4.567 0 40 DJAB CC(=O)c1sc2ccccc2c1OC(=O)/C=C/c1ccccc1 503697 FDRVKWHDSKTPGU-VAWYXSNFSA-N 322.385 4.723 0 40 DJAB CC(=O)Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1 544728 YGMJBEOTQXTTRR-UHFFFAOYSA-N 309.394 4.512 0 40 DJAB CC[C@H](C)n1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 544972 SCPXRBDBVNCCEZ-LBPRGKRZSA-N 320.371 4.757 0 40 DJAB Cc1ccc(Nc2c(-c3cccnc3)nc3ccc(C)cn23)cc1 2468842 CXPFAHKHBQTFTH-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB O=C(OCc1ccc(Cl)cc1Cl)c1c(F)cccc1F 2634397 YMDUHBQHHTXBLG-UHFFFAOYSA-N 317.118 4.629 0 40 DJAB CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c[nH]c2ccccc12 4089687 DYSVOABAIBRTPV-NRFANRHFSA-N 315.420 4.617 0 40 DJAB biogenic Cc1cc(C)c(-c2cc(NC(=O)Nc3ccccc3)[nH]n2)cc1C 5901576 ULAZVXZPUANHPG-UHFFFAOYSA-N 320.396 4.646 0 40 DJAB Cc1cccc(/C=C(\Cl)c2nc(-c3ccsc3)no2)c1 7333515 AJVNRWSTSGMIIY-JYRVWZFOSA-N 302.786 4.843 0 40 DJAB c1ccc2c(c1)-c1nc3ccccc3cc1[C@H]2N1CCCCC1 8628734 LIICALSJYTWEAL-NRFANRHFSA-N 300.405 4.791 0 40 DJAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3nc2C)c1 10093444 BPMNXAWLEQPIAL-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB CCOc1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1 13646446 GZBSICMRXNMEIN-UHFFFAOYSA-N 311.425 4.780 0 40 DJAB CC(=O)c1cccc(NC(=S)Nc2ccc(C)c(Cl)c2)c1 13789848 BJGICRHUEZKGJM-UHFFFAOYSA-N 318.829 4.660 0 40 DJAB Clc1nc(Cc2ccccc2)nc2sc3c(c12)CCCC3 13998678 XAXWELWENVIWTA-UHFFFAOYSA-N 314.841 4.814 0 40 DJAB Cc1cc(C)c(NC(=O)CCCc2cccs2)c(Cl)c1 14668930 RAWPDAPIPPABNS-UHFFFAOYSA-N 307.846 4.980 0 40 DJAB CC(C)Nc1ncnc2cc(-c3ccc(Cl)cc3)sc12 19797147 IONBLLNZYJIEPC-UHFFFAOYSA-N 303.818 4.832 0 40 DJAB Cc1ccc(Cc2nnc(SCc3ccccc3C)o2)cc1C 20196825 MRJUQAZSLUZHHP-UHFFFAOYSA-N 324.449 4.878 0 40 DJAB Cc1nc(-c2cc3cc4c(C)c(C)oc4cc3oc2=O)cs1 20763303 LUMUMTSDEDGTTB-UHFFFAOYSA-N 311.362 4.588 0 40 DJAB biogenic Cc1ccc(OC(=O)c2csc(-c3cccs3)n2)c(C)c1 26770378 RQIPSGSNPWNQSF-UHFFFAOYSA-N 315.419 4.708 0 40 DJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N(C)C1CCCCC1 44902553 WHTBFUXEUYPHCX-LBPRGKRZSA-N 311.878 4.612 0 40 DJAB CS[C@H](C)C(=O)Nc1cccc(-c2ccc3ccccc3c2)n1 58357720 UIMGNHIWLLRGLY-CYBMUJFWSA-N 322.433 4.592 0 40 DJAB Cc1ccc(C2=NN[C@@](C)(c3ccc4c(c3)CCCC4)S2)cc1 59431962 NCBBTITZJJGWTR-HXUWFJFHSA-N 322.477 4.745 0 40 DJAB C[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 59542765 BSQKCQWUHCAKQY-UKBVDAKRSA-N 320.517 4.531 0 40 DJAB Cc1ccc(C[S@](=O)Cc2csc(C3CCCC3)n2)cc1 69814684 XMJBZAHEZLNFSY-OAQYLSRUSA-N 319.495 4.558 0 40 DJAB CC(C)(C)OC(=O)N1CCCC[C@@H]1c1ccc2ncccc2c1 72221815 VXGAVYNQGFCYTN-QGZVFWFLSA-N 312.413 4.697 0 40 DJAB C=Cc1c(N)c(-c2nc(-c3ccccc3)cs2)c2ccccn12 210914299 FRCMQJXWFWBCGV-UHFFFAOYSA-N 317.417 4.955 0 40 DJAB CCCNC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 225772272 YWSBXOQMDUPDKG-UHFFFAOYSA-N 312.457 4.686 0 40 DJAB COc1ccc(-c2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1 296392 ROEREGLFYABGKV-UHFFFAOYSA-N 308.381 4.710 0 40 DJAB COC1=N[C@@]2(C)C(C)=C(c3ccccc3)[C@]1(C)c1ccccc12 1585992 GYDWNULVKPTFRB-SFTDATJTSA-N 303.405 4.705 0 40 DJAB CCc1ccc(NC(=O)CCCOc2ccc(C)cc2C)cc1 1913887 FFXRNOGLLMKHMC-UHFFFAOYSA-N 311.425 4.664 0 40 DJAB Cc1ccc(C(=O)Nc2c(C)cc(Br)cc2C)cc1 3157854 PBFIWSRKDLSQRU-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB COc1cccc2[nH]c(C(=O)Nc3cccc4ccccc34)cc12 5350639 VANWIVOXCQJFJY-UHFFFAOYSA-N 316.360 4.582 0 40 DJAB Cc1cc(Cl)ccc1OCCCC(=O)N1[C@@H](C)CCC[C@@H]1C 5535821 HTIJBXMCUJQFTH-GJZGRUSLSA-N 323.864 4.597 0 40 DJAB COc1cccc(OCc2nc3ccccc3n2CCC(C)C)c1 6753107 YJVJKKYPEPMJJM-UHFFFAOYSA-N 324.424 4.670 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1 8007607 HTOPMIPGMQIUOQ-UHFFFAOYSA-N 306.148 4.992 0 40 DJAB COc1c(Cl)cc(Cl)cc1CNC1CCCCCC1 8469563 KVHADLPOALUSFS-UHFFFAOYSA-N 302.245 4.814 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@@H](C)N[C@@H](c1ccccc1)C(C)C 8748706 QOAFCHTUSNQKHL-IEBWSBKVSA-N 324.468 4.617 0 40 DJAB O=C(C[C@@H]1C=CCC1)Nc1nc(-c2cc3ccccc3o2)cs1 9873402 FZWDRSMOWXLKPI-GFCCVEGCSA-N 324.405 4.851 0 40 DJAB O=C(/C=C/c1sc2ccccc2c1Cl)Nc1cccnc1 15096917 DFUCVTBVEHCUGE-BQYQJAHWSA-N 314.797 4.602 0 40 DJAB CCCCCCOc1ccc(C(=O)Oc2ccc(O)cc2)cc1 19075471 YIOIJLOVVKBNNA-UHFFFAOYSA-N 314.381 4.571 0 40 DJAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1ccc(F)cc1 40056981 UPYBEBHERANRTC-BRADTZPFSA-N 323.367 4.805 0 40 DJAB Fc1cc(Br)ccc1-c1cnc2ccccc2c1 45028367 QSXPTRHQBJLBGH-UHFFFAOYSA-N 302.146 4.803 0 40 DJAB Cc1ccsc1C(=O)Nc1ccccc1N1CCCCCC1 71839093 VHSBOBYVFZZWEQ-UHFFFAOYSA-N 314.454 4.689 0 40 DJAB COc1cccc(-n2c(-c3ccccc3)nc3ccccc32)c1 73739937 BBNWEKJKUQVBFP-UHFFFAOYSA-N 300.361 4.701 0 40 DJAB CSCc1nnc(SCCC23CC4CC(CC(C4)C2)C3)o1 96996161 IOHSJSFVBYJOEB-UHFFFAOYSA-N 324.515 4.631 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1cc(C)cc(C)c1 113969916 YDTDODKXVANYDC-GOSISDBHSA-N 311.425 4.716 0 40 DJAB O=C(O)c1cn(Cc2cccc3ccccc23)c2ccccc12 216947624 JEGIPTJCIZQMHH-UHFFFAOYSA-N 301.345 4.541 0 40 DJAB CC(C)c1ccc(C[C@@H](Oc2ccccc2Cl)C(=O)O)cc1 225045192 VXTYVIVEIGUYLG-QGZVFWFLSA-N 318.800 4.538 0 40 DJAB CC[C@@H](NC(=O)c1cc2ccccc2o1)c1ccc(OC)c(C)c1 225618138 QWWWDDZGMHZKSN-MRXNPFEDSA-N 323.392 4.631 0 40 DJAB CCCc1ccc(C(=O)CCCCC2OCC(C)(C)CO2)cc1 2518095 QIFFYAGZISWGEC-UHFFFAOYSA-N 318.457 4.781 0 40 DJAB COc1ccccc1C(=O)Nc1ccccc1Cc1ccccc1 3473583 HUICWLJVJDFYEH-UHFFFAOYSA-N 317.388 4.538 0 40 DJAB Cc1ccc(C2=NN[C@@H](c3ccc(C(F)(F)F)cc3)S2)cc1 3772550 XMXUTUKEINYDDB-OAHLLOKOSA-N 322.355 4.711 0 40 DJAB O=C(NC1CCCCCC1)C(c1ccccc1)c1ccccc1 4672336 IQODPTJODCYYEL-UHFFFAOYSA-N 307.437 4.658 0 40 DJAB O=C(O)c1ccc(COc2ccc(-c3ccccc3)cc2)cc1 5592320 BZSWXJJHPCJVBB-UHFFFAOYSA-N 304.345 4.631 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(C(C)(C)C)cc2)cc1 6238738 QBFLDBIDGQRWFH-UHFFFAOYSA-N 314.454 4.802 0 40 DJAB Cc1ccc(-c2cc(NC(=O)c3ccc(Cl)cc3)on2)cc1 9194885 GILAZVKEBXNPBV-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB O=C(NC1CCCC1)c1ccccc1SCc1cccs1 9952928 PELVAVLZJDWTFS-UHFFFAOYSA-N 317.479 4.713 0 40 DJAB CCC[C@@H](C)NC(=O)CSCc1ccc(Cl)c(Cl)c1 20484042 YGMSOXDDMHVJPN-SNVBAGLBSA-N 320.285 4.531 0 40 DJAB CCC[C@@H](NC(=O)N[C@@H](C)c1cccs1)c1ccccc1 32801863 UIPFCVMGLPJYQM-DZGCQCFKSA-N 302.443 4.650 0 40 DJAB CC(C)c1ccccc1NC(=O)NCc1ccc(Cl)cc1 33863729 MEKGOUMDOUWQTF-UHFFFAOYSA-N 302.805 4.785 0 40 DJAB c1ccc2c(NC3CCCCC3)nc(N3CCCCCC3)nc2c1 41152871 NNYKTACOABUHAV-UHFFFAOYSA-N 324.472 4.755 0 40 DJAB O=C(/C=C/c1ccccc1Cl)N(Cc1ccsc1)C1CC1 49521850 STELVSUGWVDIEJ-VMPITWQZSA-N 317.841 4.606 0 40 DJAB FC(F)(F)c1ccnn1-c1c(Cl)cc(Cl)cc1Cl 57963888 UNYADXVKJZXVDL-UHFFFAOYSA-N 315.509 4.851 0 40 DJAB CSc1cccc(NC(=S)Nc2ccc(F)c(C)c2)c1 71760591 UNCURLGMJGHQAV-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB O=C(CSCc1cccc(Cl)c1)NCCC1=CCCCC1 137651732 YINFCPSIDQOZGP-UHFFFAOYSA-N 323.889 4.580 0 40 DJAB CCCS[C@H]1C(C)=C(C)C(=O)N1[C@H](C)CCc1ccccc1 199411222 CIWBBCKXCJAWMA-KUHUBIRLSA-N 317.498 4.656 0 40 DJAB CC(=O)Nc1ccccc1-c1csc(-c2ccccc2F)n1 208011255 UPYOHJFTKIJHQY-UHFFFAOYSA-N 312.369 4.575 0 40 DJAB CC(C)c1ccc(CCCNC(=O)c2cc3ccccc3o2)cc1 219951508 AHVQGODWNQVFTP-UHFFFAOYSA-N 321.420 4.919 0 40 DJAB C[C@H](Cc1cccc2ccccc12)C(=O)NCC1CCCCC1 224943589 UGDAWCPPISCABK-MRXNPFEDSA-N 309.453 4.715 0 40 DJAB CCOc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1Cl 225107391 HELWZXDRASIIIY-UHFFFAOYSA-N 311.853 4.683 0 40 DJAB CCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OC)cc1 225695339 MUFLPWGYSZKPTF-UHFFFAOYSA-N 321.461 4.501 0 40 DJAB Cc1ccccc1OCC(=O)Oc1ccc(-c2ccccc2)cc1 328440 BRLMUFAEUYUTDJ-UHFFFAOYSA-N 318.372 4.646 0 40 DJAB Cc1cc(C(C)(C)C)ccc1OC(=O)/C=C/c1cccs1 3329735 QZJGRKIHGXCYAP-CSKARUKUSA-N 300.423 4.973 0 40 DJAB CC1=Nc2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)[C@@H]12 4776128 GOFJIMDXVAIXRA-XIKOKIGWSA-N 308.406 4.690 0 40 DJAB C[C@@H](Nc1ccc(-c2ccccc2)cc1)C(=O)NC1CCCCC1 6285381 ZCRSZKYPFWDPOB-MRXNPFEDSA-N 322.452 4.603 0 40 DJAB C[C@H](CCc1ccccc1)NC(=S)Nc1ccc(Cl)cc1 6852832 VAHOHICKVWUXFT-CYBMUJFWSA-N 318.873 4.648 0 40 DJAB Cc1ccccc1CNc1nc(C(F)(F)F)nc2ccccc12 7989387 SDBMHPASNUTMGS-UHFFFAOYSA-N 317.314 4.569 0 40 DJAB COc1ccc(-c2nc(-c3ccccc3F)cs2)cc1OC 8429305 GJQLRIGTTQLSGF-UHFFFAOYSA-N 315.369 4.633 0 40 DJAB CC(C)(C)c1ccc(C(=O)Nc2ccc3ncsc3c2)cc1 10217288 INOVRIIZVIBXDV-UHFFFAOYSA-N 310.422 4.846 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)Nc1cnc2ccccc2c1 13610574 XVHCXMDKESOXHD-UHFFFAOYSA-N 315.735 4.671 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1 14268899 OEIOXNIKVXDPTB-MRXNPFEDSA-N 308.425 4.626 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)C1(c2ccccc2)CC1 14495432 ADRNCENMSHUZCK-UHFFFAOYSA-N 306.192 4.664 0 40 DJAB CC(C)c1ccc([C@H]2C[C@H](C(F)(F)F)n3nccc3N2)cc1 20616565 LXZABDZIFWMVDY-ZIAGYGMSSA-N 309.335 4.667 0 40 DJAB CCC[C@H](NC(=O)N[C@@H](C)c1cccs1)c1ccccc1 32801864 UIPFCVMGLPJYQM-ZFWWWQNUSA-N 302.443 4.650 0 40 DJAB COc1cc(CNC(C)(C)C)cc(Cl)c1OC1CCCC1 36612702 TZIFNTPOPXPCPG-UHFFFAOYSA-N 311.853 4.558 0 40 DJAB Cc1c(F)cccc1NC(=O)Nc1cccc(C(F)(F)F)c1 51354544 ZAWIGCXGKMRFHM-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB Cc1ccc(CC(=O)Nc2ccccc2OC2CCCC2)s1 57046558 CYBJRTPNMSKNLS-UHFFFAOYSA-N 315.438 4.559 0 40 DJAB O=C(c1ccccc1)N1CCCC[C@H]1c1ccc2[nH]ccc2c1 72221769 QVYALRKCHXLFBP-IBGZPJMESA-N 304.393 4.535 0 40 DJAB Cc1cc([C@@H](N)c2ccccc2)cnc1Sc1ccccc1 72222155 AUATVBVYXHRNRR-SFHVURJKSA-N 306.434 4.589 0 40 DJAB C[C@@H](c1ccc(C(F)(F)F)cc1)[S@](=O)C1CCCCC1 95962103 MGMLANBTRXTILC-PRWKNARSSA-N 304.377 4.848 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2cccc3ccccc23)c(C)c1 364925 FALZSCNPRVOVBB-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB COc1cccc(Sc2nc(SC)nc3ccccc23)c1 1392719 ZUKVLEXFHKAMBL-UHFFFAOYSA-N 314.435 4.512 0 40 DJAB COc1ccc(OC)c2cc(C3(C)SCCCS3)ccc12 1620389 UDYBWSTUELEMKR-UHFFFAOYSA-N 320.479 4.900 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCc2ccccc21 3561123 UXBPHWJNNYAQPS-SOFGYWHQSA-N 318.203 4.596 0 40 DJAB aggregator CC1=Nc2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)[C@H]12 4776126 GOFJIMDXVAIXRA-KZULUSFZSA-N 308.406 4.690 0 40 DJAB COc1cccc(-c2cn3nc(C4CCCCC4)sc3n2)c1 7995002 FTUFQXIKSKFKQO-UHFFFAOYSA-N 313.426 4.514 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccccc1Cl 11637164 DTFXULYPRRFCSZ-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CCCCc1nc2ccccc2n1CCC(=O)c1ccc(F)cc1 12604336 PJEGXSKIWKCRJY-UHFFFAOYSA-N 324.399 4.791 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)N1CC=C(c2ccccc2)CC1 12904065 FLCWDPBTHBCEKN-DHZHZOJOSA-N 323.823 4.669 0 40 DJAB CC(C)(C)c1ccc(-c2csc(NC(=O)C3CCC3)n2)cc1 14114156 LJKYRGCIDPBAKG-UHFFFAOYSA-N 314.454 4.846 0 40 DJAB O=C(Nc1ccc2oc3ccccc3c2c1)[C@@H]1CC1(Cl)Cl 14906387 MLEIMHDLDHPNBZ-LBPRGKRZSA-N 320.175 4.718 0 40 DJAB CCc1ccc(NC(=S)Nc2ccc(F)cc2Cl)cc1 16221531 KKBWFMBRHZDTLX-UHFFFAOYSA-N 308.809 4.850 0 40 DJAB Clc1ccc(-c2nn3cc(-c4ccccc4)nc3s2)cc1 19897352 GCBJUSFIJAIONT-UHFFFAOYSA-N 311.797 4.778 0 40 DJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1c(C)cc(C)cc1C 20454963 YBPSSMHDIZRTGE-INIZCTEOSA-N 311.425 4.580 0 40 DJAB Clc1ccc2[nH]c(C3=CCN(Cc4ccccc4)CC3)nc2c1 26284981 FTCUBQDATNLTBT-UHFFFAOYSA-N 323.827 4.506 0 40 DJAB N#Cc1c2ccc(Br)cc2nc2ccc(Cl)cc12 39140246 QYAWXFFDSDHDTP-UHFFFAOYSA-N 317.573 4.676 0 40 DJAB CCCCOc1ccc2oc(C)c(C(=O)NC3CCCC3)c2c1 46086097 RZVSPHHGUPDUPT-UHFFFAOYSA-N 315.413 4.593 0 40 DJAB CC1=Nc2c(c(O)nn2C(C)C)[C@@H](c2ccccc2Cl)S1 71284251 YYPKTDWPIRGDRW-CYBMUJFWSA-N 321.833 4.709 0 40 DJAB Cc1ccc(CO)c(OCc2ccc(Cl)cc2Cl)c1C 95095199 MRCJMLVXPVLXHZ-UHFFFAOYSA-N 311.208 4.682 0 40 DJAB Cc1cc([C@H](C)N[C@H](C)c2cn(C(C)(C)C)nc2C)c(C)o1 96476776 UDNYGCOPTSABCS-QWHCGFSZSA-N 303.450 4.568 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=S)Nc2ccc(F)cc2)cc1C 223504651 TXDFLMQHILJNAS-CQSZACIVSA-N 316.445 4.799 0 40 DJAB CC[C@@H](NC(=S)Nc1ccc(F)cc1F)c1ccccc1C 225757529 STGBIPVKOPOAEC-OAHLLOKOSA-N 320.408 4.711 0 40 DJAB Fc1ccc(-c2cc(COc3ccccc3Cl)on2)cc1 510068170 JRUOTYKPXLMDSE-UHFFFAOYSA-N 303.720 4.713 0 40 DJAB O=C(O)CCCCCCC(=O)c1cc(Cl)ccc1Cl 2579932 DEGYUOUBWNZATP-UHFFFAOYSA-N 303.185 4.601 0 40 DJAB CCCCOc1ccc(-c2cn3cc(Cl)ccc3n2)cc1 5072174 JLQHXHVYEGNYDE-UHFFFAOYSA-N 300.789 4.834 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2cn[nH]c2c1 5323381 IBRIJAUBWUCDFA-UHFFFAOYSA-N 321.167 4.514 0 40 DJAB c1nc(Nc2ccc3c(c2)CCC3)c2c3c(sc2n1)CCCC3 6345711 HWPIYNPULPJLLQ-UHFFFAOYSA-N 321.449 4.802 0 40 DJAB Fc1ccccc1[C@H]1Nc2ccccc2-c2nc3ccccc3n21 7124820 SEBIKGDLKJHENL-IBGZPJMESA-N 315.351 4.815 0 40 DJAB COc1cccc2c1N(C(=O)c1ccccc1C)C(C)(C)C=C2C 10157736 VGAWDIOAFALJEU-UHFFFAOYSA-N 321.420 4.846 0 40 DJAB CC(C)CC[C@H](Cc1nnc(S)o1)c1ccc(Cl)cc1 12391185 UMTHDEKCDPDEAS-GFCCVEGCSA-N 310.850 4.774 0 40 DJAB C[C@H](NC(=O)CCc1ccccc1)c1cccc2ccccc12 12935759 SVBFLEWKSIQHKW-INIZCTEOSA-N 303.405 4.650 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1c(F)cccc1F 14824900 YJZZCBHSOOMSGY-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB C[C@H](NC(=O)CCc1ccc(C(C)(C)C)cc1)c1cccs1 32738180 SCYDFGKVKARSGM-AWEZNQCLSA-N 315.482 4.856 0 40 DJAB O=C(/C=C/c1sc2ccccc2c1Cl)Nc1ccccn1 32819165 ZPIJDYGWKPRVHU-CMDGGOBGSA-N 314.797 4.602 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C(C)C)cc3)n[nH]2)cc1 44837601 HJBIXGKVCUFVNU-UHFFFAOYSA-N 319.408 4.761 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccccc2Cl)cc1C 223393379 ZGKOJWCIANMFBY-AWEZNQCLSA-N 301.817 4.756 0 40 DJAB Cc1cc2nc(-c3cc(-n4cccc4)cc(C)c3O)oc2cc1C 226281818 PWQHWVUVIPXMDF-UHFFFAOYSA-N 318.376 4.916 0 40 DJAB CC(C)Oc1ccccc1NC(=O)Cc1cccc2ccccc12 3178113 CLTXWXIMNPAXQU-UHFFFAOYSA-N 319.404 4.808 0 40 DJAB Cc1cc(C)cc(C(=O)Nc2ccc(C)cc2Br)c1 3444791 ATAYYDFPZHJNIB-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Cc1c(Cl)ccc2sc(NC(=O)c3cccs3)nc12 4264240 IGZIMSHQPKPGST-UHFFFAOYSA-N 308.815 4.572 0 40 DJAB OC1=N[C@@H](c2ccc(F)cc2)Nc2scc(-c3ccccc3)c21 4571809 KFBOGYUCSWJEKS-MRXNPFEDSA-N 324.380 4.983 0 40 DJAB CC[C@@H](C)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 5692661 NVGBXDRNUDJQGM-GFCCVEGCSA-N 310.422 4.562 0 40 DJAB C[C@@H](NC(=O)CCc1ccccc1)c1ccc(Cl)cc1Cl 8316028 ZSTJBEIBOWVURC-GFCCVEGCSA-N 322.235 4.803 0 40 DJAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccc1F 8428021 XRCVDEIPTQALBJ-UHFFFAOYSA-N 305.352 4.674 0 40 DJAB CCOc1ccccc1NC(=S)Nc1cccc(Cl)c1C 13790061 SSVYRVAFGVSCNS-UHFFFAOYSA-N 320.845 4.856 0 40 DJAB CCCCN(C(=O)Cc1c[nH]c2ccccc12)c1ccccc1 14717525 LHWQJBYWGHGFTI-UHFFFAOYSA-N 306.409 4.544 0 40 DJAB CCN1/C(=C/C(=S)Nc2ccccc2)Sc2ccccc21 17778506 HPEMMDGYVADACB-ATVHPVEESA-N 312.463 4.900 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1 20482373 PHGPGTPNSQYJCR-AWEZNQCLSA-N 324.207 4.790 0 40 DJAB C[C@@H](NCc1nc2ccccc2s1)c1ccccc1Cl 20567399 RCRHJXCDQPWSDT-LLVKDONJSA-N 302.830 4.801 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(C)c(C)c1 30754377 KHTAVVLWLOOGHC-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB O=C(Nc1ccccc1Cl)N1CCC[C@H]1c1ccccc1F 36620603 ZYJCPVRFJRBCLY-INIZCTEOSA-N 318.779 4.848 0 40 DJAB COc1ccccc1[C@H](C)N(C)C(=O)Nc1ccccc1Cl 40095598 PJMKATPYWCVWPC-LBPRGKRZSA-N 318.804 4.574 0 40 DJAB C[C@H]1CCCCN1C(=O)c1cccc(-c2nc3ccccc3o2)c1 41127524 OIMJLQBKXVXOMW-AWEZNQCLSA-N 320.392 4.509 0 40 DJAB CCSc1ccccc1NC(=O)CSc1ccc(C)cc1 44840920 VXLOEMHPLQFRBU-UHFFFAOYSA-N 317.479 4.838 0 40 DJAB CN(Cc1csc(-c2ccccc2)n1)Cc1cccs1 48812159 HTVBBVXPTNSBGP-UHFFFAOYSA-N 300.452 4.504 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C(C)C)c3)n[nH]2)cc1 57477025 FRKSATIIOWXFQJ-UHFFFAOYSA-N 319.408 4.761 0 40 DJAB CC[C@H](C)Nc1ccc([C@H]2CCCN2Cc2ccccc2)cn1 72213486 OCNHBINLNOCLPC-QFBILLFUSA-N 309.457 4.629 0 40 DJAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OC1CCCC1 95348958 CTCRBNAPTLQUFS-UHFFFAOYSA-N 323.751 4.542 0 40 DJAB CC(C)(C)Oc1ccc(C(=O)c2cc(Cl)ccc2F)cc1 95916115 VWHQVZLJXAFZOZ-UHFFFAOYSA-N 306.764 4.887 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 106272472 XOHNWTLQHFLLRA-UBDXDCIMSA-N 311.469 4.764 0 40 DJAB C[C@H]1C[C@H](C)CN(Cc2ccc3oc(-c4ccccc4)nc3c2)C1 216788953 ZBBVFTHQSSVTLD-HOTGVXAUSA-N 320.436 4.973 0 40 DJAB CC(C)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1 224066184 VZHHLKIZPCICFB-UHFFFAOYSA-N 324.355 4.856 0 40 DJAB Cc1ccc(S[C@H](Cc2ccc(C(C)C)cc2)C(=O)O)cc1 225046828 KUWVZUOSFHUHDI-GOSISDBHSA-N 314.450 4.906 0 40 DJAB O=C(c1cccc(Cl)c1)N1CCS/C1=C/c1cccs1 225233533 LPFAQRUIEXBUJM-GXDHUFHOSA-N 321.854 4.589 0 40 DJAB COc1cc(C=O)ccc1OCc1ccc(-c2ccccc2)cc1 226233523 YDJHQSAPDAJZKS-UHFFFAOYSA-N 318.372 4.754 0 40 DJAB Brc1cc(OCc2ccccc2)cc2ncsc12 328578185 CKXCTNOCHCLYJH-UHFFFAOYSA-N 320.211 4.638 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c(C)c1 408681473 WOGRFRSXZTXQIX-LBPRGKRZSA-N 321.779 4.502 0 40 DJAB CCOc1ccc2nc(C)cc(Nc3cccc(C(C)=O)c3)c2c1 949044 DLEQIWNNJCWESH-UHFFFAOYSA-N 320.392 4.888 0 40 DJAB CC[C@H](C)c1ccc(NC(=O)CCc2ccc(OC)cc2)cc1 3282454 MQCFPCRHGQECSY-HNNXBMFYSA-N 311.425 4.780 0 40 DJAB Cc1nnc(-c2cc3cc(Oc4ccccc4)ccc3[nH]2)s1 4691133 ZIJKDLURRLUBQT-UHFFFAOYSA-N 307.378 4.787 0 40 DJAB Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1nccs1 5032954 DNKHLBHEOYTNRT-UHFFFAOYSA-N 318.785 4.617 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)CCc1c[nH]c2ccccc12 5577919 ZEGAZQXVMWVORY-UHFFFAOYSA-N 312.800 4.701 0 40 DJAB c1ccc(Cc2ccccc2OCCCN2CCCCC2)cc1 5603730 LCTURVVSMLZEIM-UHFFFAOYSA-N 309.453 4.532 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2c(C)cc(C)cc2C)cc1 5752519 OZRKZWPMBIGWIQ-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB CCc1ccccc1NC(=O)c1csc(-c2cccs2)n1 7921850 XSRBFVMDMGQPLX-UHFFFAOYSA-N 314.435 4.686 0 40 DJAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1cccnc1Cl 8072017 KBAMFWNPRCLXPU-PKNBQFBNSA-N 324.767 4.647 0 40 DJAB Cc1nc2cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc2o1 12748848 STUUNURZHJQQEB-UHFFFAOYSA-N 321.163 4.695 0 40 DJAB Cc1ccc2nc([C@@H](C)Oc3ccc(Cl)c(C)c3)[nH]c2c1 15833651 XMUHNJIVHDANLU-GFCCVEGCSA-N 300.789 4.973 0 40 DJAB CCc1ccc(NC(=O)N(C)Cc2ccc(SC)cc2)cc1 40097946 REQCMTWLQNXKKS-UHFFFAOYSA-N 314.454 4.635 0 40 DJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(C)c(C)c2)c1 44885233 RBFKDNOHOIPSRV-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB C1=C(N2CCC(Cc3ccccc3)CC2)CCc2ccccc21 55145715 PWUAEEZOOSJBOR-UHFFFAOYSA-N 303.449 4.928 0 40 DJAB CN(C(=O)C(c1ccccc1)c1ccccc1)c1ccc(F)cc1 71978519 DRBRWFVXFOQWBQ-UHFFFAOYSA-N 319.379 4.621 0 40 DJAB CCSc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 72217147 IIEQWPMJAPQYMH-SFHVURJKSA-N 312.482 4.921 0 40 DJAB COc1ccc(NC(=O)CCc2ccc(C)c(C)c2)cc1Cl 96621738 NLRQJTUQZKOGFY-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB CC(=C/C(=O)O)/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)CCCC2(C)C 101925183 KEEHJLBAOLGBJZ-OUQUTEAZSA-N 316.441 4.814 0 40 DJAB in-vitro O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CSc2ccccc21 118187556 CRZZOTOGJPWOOA-LLVKDONJSA-N 323.339 4.533 0 40 DJAB Cc1ccc2oc(=O)c(Nc3cc(Cl)cc(Cl)c3)nc2c1 255190733 ZCBSVBDNHVXNSB-UHFFFAOYSA-N 321.163 4.547 0 40 DJAB Cc1cc(=O)oc2cc(OCc3ccc(C(C)C)cc3)ccc12 12098 BPAWKVPUGTUOCV-UHFFFAOYSA-N 308.377 4.804 0 40 DJAB O=Cc1ccc2ccccc2c1OC(=O)c1ccc(Cl)cc1 262038 OASBLEXDUYDNHD-UHFFFAOYSA-N 310.736 4.525 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ncc2c1 4155674 YZUTZSNUPLLBOY-UHFFFAOYSA-N 321.167 4.514 0 40 DJAB CC[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 4655324 NVYBDSYHTNOJSQ-UQVNRYHBSA-N 314.469 4.692 0 40 DJAB Cc1ccc(C2=NN3[C@@H](CC(C)C)Oc4ccccc4[C@H]3C2)cc1 5157799 VCVFBCJHCOXUHC-TZIWHRDSSA-N 320.436 4.911 0 40 DJAB Cc1ccc(C)c(Nc2ncc(-c3nc4ccccc4o3)cn2)c1 5337236 KRQAHEWWQYILOJ-UHFFFAOYSA-N 316.364 4.645 0 40 DJAB O=C1c2ccccc2N[C@@H](c2ccccc2)N1c1cccc(F)c1 9420864 OSGOGTCEIXFJKR-LJQANCHMSA-N 318.351 4.597 0 40 DJAB C[C@H](NC(=O)CSC1CCCC1)c1ccc2ccccc2c1 11445027 SABODDPGMHJDIJ-AWEZNQCLSA-N 313.466 4.693 0 40 DJAB Cc1ccc(NC(=O)Cc2coc3cc(C)c(C)cc23)cc1C 15318671 LNEJAVQVOUGMBQ-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB CC(C)c1ccc(C(=O)NCc2cccs2)c(C(C)C)c1 21703602 COYAVVABFNDSJI-UHFFFAOYSA-N 301.455 4.925 0 40 DJAB COc1ccc(/C=C/c2nc3ccccc3o2)cc1OC(F)F 23987059 CLZPANYDQJDSMH-VQHVLOKHSA-N 317.291 4.608 0 40 DJAB Cc1ccc(C(=O)Nc2cccnc2Oc2ccccc2)cc1F 40090378 XOFJAZPUZADMCM-UHFFFAOYSA-N 322.339 4.574 0 40 DJAB c1ccc(-c2nc(CN3CCC[C@H]3c3ccsc3)co2)cc1 48308772 PGWTYFHNNXBYAD-KRWDZBQOSA-N 310.422 4.740 0 40 DJAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H]1Cc1ccccc1 58163544 CSBZYFUQJTVWPI-GOSISDBHSA-N 313.828 4.577 0 40 DJAB Cc1ccccc1CSCc1nnc(-c2ccc(F)cc2)o1 58172216 NQIKNJQYWYKOFV-UHFFFAOYSA-N 314.385 4.618 0 40 DJAB C[C@H](O)c1cccc(OCc2csc(-c3cccs3)n2)c1 95964625 IWBGKQDNMCOTFV-NSHDSACASA-N 317.435 4.504 0 40 DJAB Cc1ccccc1O[C@H](C)C(=O)Nc1cccc2ccccc12 364690 UFANTCBOUCHNQU-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c(C)c1 364840 FRKSRLYHHGGLLX-INIZCTEOSA-N 319.404 4.863 0 40 DJAB COc1cccc(C(=O)Oc2cc(C)c(Cl)cc2C(C)C)c1 365039 IKRYRFGBCJYSJL-UHFFFAOYSA-N 318.800 5.000 0 40 DJAB COc1ccc2c(=O)c(-c3cc4ccccc4o3)c(C)oc2c1 517844 DYDALIYIOBJQCT-UHFFFAOYSA-N 306.317 4.523 0 40 DJAB biogenic CC[C@@H](C)c1ccccc1NC(=O)COc1ccc(Cl)cc1 568979 QNNBLCVMFQLQAZ-CYBMUJFWSA-N 317.816 4.871 0 40 DJAB Cc1cc(C(=O)Nc2ccccc2C(C)C)c2ccccc2n1 2642540 HMGISCDWLWKSOW-UHFFFAOYSA-N 304.393 4.919 0 40 DJAB O=C(CCC1CCCCC1)OCc1nc2ccccc2s1 3282203 QGAKPNGKLDOJDG-UHFFFAOYSA-N 303.427 4.700 0 40 DJAB C[C@]1(Cc2ccccc2)Nc2ccccc2[C@@H](c2ccccc2)N1 5587139 TZRANINVUNCRQP-YADHBBJMSA-N 314.432 4.750 0 40 DJAB Cc1ccnc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1 6276375 NUQPVGBXXYHQGL-UHFFFAOYSA-N 312.225 4.506 0 40 DJAB CC(C)(C(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1 7950224 RECPOJWWUDVHHG-UHFFFAOYSA-N 322.452 4.593 0 40 DJAB COc1ccc(Cl)cc1NC(=O)CCc1ccc(Cl)cc1 10405880 RUNSPKQXWYNHKN-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1 13992522 NXENWIVHVZCCGF-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCc1ccc2oc(-c3cc(NC(C)=O)ccc3Cl)nc2c1 14257909 LIXRCWIOZVTYEO-UHFFFAOYSA-N 314.772 4.669 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c(C)c1 15800418 HEOREVYNCLONOC-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1ccc(-n2nc(-c3ccc(Cl)cc3)nc2Cl)cc1 22125251 RGADCIZRBGTACE-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB Nc1cc(-n2ccc3c(Cl)cccc32)cc(C(F)(F)F)c1 228922801 AIPRLFIEBXVPDE-UHFFFAOYSA-N 310.706 4.885 0 40 DJAB C[C@@H]1CCN(C(=O)Nc2cncc(Cl)c2)CC12CCCCC2 1563132330 QWODQIJNVQSYOM-CYBMUJFWSA-N 321.852 4.559 0 40 DJAB CCOc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1 58106 GIFPGRLKDGPYAR-UHFFFAOYSA-N 300.741 4.512 0 40 DJAB biogenic O=C(Nc1ccccc1)c1ccc(OCc2ccccc2)cc1 3381843 NZTJMRGAHGGCAI-UHFFFAOYSA-N 303.361 4.518 0 40 DJAB Cc1ccc(-c2cn3cc(-c4ccc(C)cc4)n(C)c3n2)cc1 4678365 WEUPVDRABXAOGX-UHFFFAOYSA-N 301.393 4.624 0 40 DJAB O=C(NCc1csc2c1CCCC2)Nc1cccc(Cl)c1 4776516 KPOMDRYNWRCSHQ-UHFFFAOYSA-N 320.845 4.602 0 40 DJAB Cc1cc(Br)ccc1NC(=S)Nc1ccccc1 5798718 AYIVZMBCEGACIJ-UHFFFAOYSA-N 321.243 4.566 0 40 DJAB CCCCOc1cccc(C(=O)Nc2c(C)cccc2CC)c1 5862213 XGIBXYAHIUNBNU-UHFFFAOYSA-N 311.425 4.989 0 40 DJAB COc1cc(CNC(C)(C)CC(C)(C)C)cc(Cl)c1OC 6857341 OEHGCNKIZQSXHB-UHFFFAOYSA-N 313.869 4.662 0 40 DJAB C[C@H](CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 12927043 LBUVNLCADNTHCL-LLVKDONJSA-N 308.208 4.527 0 40 DJAB Cc1ccc(C)c(O[C@H](C)CNc2ccc(F)c(Cl)c2)c1 19738016 XHJHJKIEYAANII-CYBMUJFWSA-N 307.796 4.975 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1cc(-c2cccs2)on1 21524150 AKSBXXCIXNLLNK-UHFFFAOYSA-N 318.785 4.617 0 40 DJAB Cc1ccnc(NC(=O)c2ccccc2Nc2ccc(F)cc2)c1 27645404 NEUPVBXNYSIVOY-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB CCC1CCC(c2ccc(C(=O)O)cc2Br)CC1 39952479 FMKFQTUDWAGHOT-UHFFFAOYSA-N 311.219 4.831 0 40 DJAB OC1=Nc2c(-c3ccccc3)nsc2[C@@H](c2ccsc2)C1 40287019 CUKNDWYQFMYOEA-GFCCVEGCSA-N 312.419 4.995 0 40 DJAB O=CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 77292822 QTQHFJQQMCUQEY-SJKOYZFVSA-N 320.219 4.706 0 40 DJAB in-vitro O=C(CC(c1ccccc1)c1ccccc1)N[C@@H]1C[C@@H]2CC[C@@H]1C2 100107182 USJJCOFBIKHOIP-OZOXKJRCSA-N 319.448 4.513 0 40 DJAB Cc1cc(-c2nc3cc(Cl)ccc3[nH]2)ccc1Br 137658335 KBOFFTUWCXLYKR-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)c2ccc3c(c2)OCO3)cc1 199737151 VHOOTDJOBMDGSO-UHFFFAOYSA-N 310.393 4.528 0 40 DJAB O=C(NCc1ccc2ccccc2c1)c1ccc(Cl)cc1F 222818076 ICTQPFVBBWQCIH-UHFFFAOYSA-N 313.759 4.562 0 40 DJAB Cc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1 477924 CBYKPBJEGPVJMF-UHFFFAOYSA-N 304.397 4.889 0 40 DJAB O=C(c1ccc(OC2CCCC2)cc1)N1CCCc2ccccc21 1457126 ITQNEHLFKHLINQ-UHFFFAOYSA-N 321.420 4.601 0 40 DJAB CCNC(=S)Nc1ccc(Sc2ccc(C)cc2C)cc1 2647347 BAUCYWXCUCEXBU-UHFFFAOYSA-N 316.495 4.761 0 40 DJAB O=C1C(Cl)(Cl)CC2=C(CCCC2)CC1(Cl)Cl 3851864 RYCZDXJWKLVRJX-UHFFFAOYSA-N 302.028 4.568 0 40 DJAB biogenic O=C(NCc1ccc(Cl)cc1)c1cccc(Cl)c1Cl 6788370 GYRUJQNBADJDJD-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB Cc1ccc(NC(=O)c2csc(-c3cccs3)n2)c(C)c1 7918226 GVOSMQMVYILPKS-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(CCC(C)C)C2)cc1 12055386 WJEDWCAIPBQFDP-SFHVURJKSA-N 311.473 4.611 0 40 DJAB CCOc1ccc/c(=N\c2ccc(OC)cc2)c2c(C)oc(C)c12 12658262 MOXCDLJMGPNTSQ-HEHNFIMWSA-N 323.392 4.689 0 40 DJAB biogenic Cc1cc(C)c(NC(=O)/C=C/c2cccc3cccnc23)c(C)c1 12789527 JSYLYBKODPOBLP-MDZDMXLPSA-N 316.404 4.812 0 40 DJAB C[C@@](O)(c1cccc(Cl)c1)[C@H](c1ccccc1)c1ccccn1 13281545 SIQJKXNPTOTGHR-WOJBJXKFSA-N 323.823 4.775 0 40 DJAB CC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Cl)cc21 20665404 PAMIFPLTSROCPM-UHFFFAOYSA-N 303.770 4.644 0 40 DJAB COc1cc(CN[C@H](C)c2cccc3ccccc23)cc(OC)c1 22787779 RGBZTVSRFGAEDK-OAHLLOKOSA-N 321.420 4.708 0 40 DJAB CC(C)(C)SCC(=O)Nc1ccc(Nc2ccccc2)cc1 28689448 AHFHVYYIWRIEAU-UHFFFAOYSA-N 314.454 4.900 0 40 DJAB CN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)c2ccccc21 33329147 HNDJNMSNFPTTDE-MDWZMJQESA-N 304.176 4.510 0 40 DJAB CC(C)c1ccc2oc(-c3cncc(Br)c3)nc2c1 73636064 PTMNGDVJDXRBNP-UHFFFAOYSA-N 317.186 4.776 0 40 DJAB CCO/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C 96171830 NPVDQOXUQHEAQE-VAWYXSNFSA-N 304.430 4.737 0 40 DJAB Fc1ccc(N/C=C/c2ncc(C(F)(F)F)cc2Cl)cc1 100324214 NXNMKQXVAFRTGQ-AATRIKPKSA-N 316.685 4.976 0 40 DJAB Cc1cc(C)c(C(=O)Nc2ccc(Br)cc2)cc1C 225638782 VLOQNBMFTWHTIE-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB CCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1 225710731 MVLCQZIGSSLBDN-UHFFFAOYSA-N 319.445 4.543 0 40 DJAB Cc1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1C 574431 PDXUVEALVGCBOH-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB CN(C)[C@@H]1c2cc3ccccc3nc2-c2ccccc2C1(C)C 2046451 XMYVYLRYYHOQKI-HXUWFJFHSA-N 302.421 4.796 0 40 DJAB Cc1ccc(OC(=O)Cc2c(Cl)cccc2Cl)cc1C 3247712 RSRLKCGPVPMXJS-UHFFFAOYSA-N 309.192 4.758 0 40 DJAB Clc1ncc(COc2ccc(Cl)c3cccnc23)s1 4052797 RDKQZRYXHDFWBC-UHFFFAOYSA-N 311.193 4.577 0 40 DJAB O=C(O)/C=C/c1ccccc1OCc1ccc(Cl)cc1Cl 6473538 WKBWXBJVWZOFLU-SOFGYWHQSA-N 323.175 4.670 0 40 DJAB O=C(Nc1ccc2ccccc2c1)c1ccc(N2CCCC2)cc1 7383719 FKOWXBQFHPKONU-UHFFFAOYSA-N 316.404 4.692 0 40 DJAB CCOCc1c(C(=O)Nc2c(C)cccc2C)oc2ccccc12 8313915 WUEQRKDYUHPYBQ-UHFFFAOYSA-N 323.392 4.838 0 40 DJAB CC(=O)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 9141347 YOFWUPNMZXPOHO-UHFFFAOYSA-N 302.333 4.606 0 40 DJAB C[C@@H](NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccccc1 13002365 QBJCJRGRAXKYSB-CQSZACIVSA-N 318.420 4.538 0 40 DJAB CCc1ccc(NC(=S)Nc2cccc3cnccc23)cc1 13684495 CLMGPNXFMNDRDP-UHFFFAOYSA-N 307.422 4.606 0 40 DJAB Cc1cc(C)c(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)c(C)c1 13710585 AIMSDLJFEMEJOH-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB CCC(=O)c1ccc(OCc2cc(-c3ccccc3)on2)cc1 15551439 SPBAGLHEEIPVAF-UHFFFAOYSA-N 307.349 4.513 0 40 DJAB O=C(Nc1c(Cl)cccc1Cl)c1ccc(F)c(F)c1 28210797 RJNBOVCNZBXCCU-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N(C)c1ccccc1 30754851 LNNPQXISUITXIJ-HXUWFJFHSA-N 319.404 4.660 0 40 DJAB Cc1nc(Cc2nc(-c3ccc(Cl)s3)cs2)cs1 46814865 YXTVSGPPMLQWPG-UHFFFAOYSA-N 312.872 4.881 0 40 DJAB O=C(CCNc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 55142454 WKADNHAKVSRIGD-UHFFFAOYSA-N 317.860 4.928 0 40 DJAB CCCCc1ccc([C@@H](O)c2cccc(Br)c2)cc1 95730168 JNOLQBRDXWLYAU-QGZVFWFLSA-N 319.242 4.873 0 40 DJAB Cc1ccc(C(=O)c2cccc(Cl)c2)cc1Br 95916615 ZQVWFYHNTFXMSF-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CCCCNCc1cc(C)n(Cc2ccc(Cl)cc2)c1C 223664652 ZARHSCOWUOISOC-UHFFFAOYSA-N 304.865 4.696 0 40 DJAB CCN(C(=O)c1ccc(-c2ccc(C)c(N)c2)o1)c1ccccc1 226304058 CQSRYGBAGKPRCN-UHFFFAOYSA-N 320.392 4.504 0 40 DJAB Cc1cc(N)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl 226346822 LPBGZUJWLKFVDH-UHFFFAOYSA-N 316.832 4.780 0 40 DJAB c1ccc(Cc2cnc([C@H]3CCCN3Cc3ccccc3)o2)cc1 257251029 JPCCDBWLTPDCJP-HXUWFJFHSA-N 318.420 4.603 0 40 DJAB CC(C)(C)c1csc(Nc2ccc(Cl)cc2Cl)n1 409048059 QTROZGKKBMHMCE-UHFFFAOYSA-N 301.242 5.491 0 40 DJAB Cc1cccc(C(=O)Nc2cc(Cl)ccc2C(F)(F)F)c1 363809 KPVDXSAYEYFLHZ-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB Cc1cccc(NC(=O)CSCc2ccccc2Cl)c1C 567291 SNPWLBWLSSSKIO-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB CC1(C)CCc2cc3c(-c4ccccc4)cc(=O)oc3cc2O1 1617582 NRLFLYIHMXGJML-UHFFFAOYSA-N 306.361 4.564 0 40 DJAB biogenic CC(C)CNCCC[C@H](C)Nc1ccnc2cc(Cl)ccc12 1709184 CBBFLDVNDJJDFT-AWEZNQCLSA-N 319.880 4.714 0 40 DJAB Cc1ccc(NC(=O)C2C3CC4CC(C3)CC2C4)c(Cl)c1 7973443 PNPYXFUGEWOSIG-UHFFFAOYSA-N 303.833 4.659 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cc(C)cc(C)c1 8040932 UFNRFMZPUDRKPQ-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB CCOc1c(Cl)cc(CNC2CCCCCC2)cc1OC 8253379 AWVKORPLUPDPOT-UHFFFAOYSA-N 311.853 4.560 0 40 DJAB COc1ccccc1Oc1ccc(NC(=O)c2occc2C)cc1 8771876 MVWVDXRYXBJYQR-UHFFFAOYSA-N 323.348 4.641 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(F)cc(F)c1 14495474 JSEXMHRZFLZJPP-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCN(C(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1 16951764 KNOPOWBPFZVTPM-JXMROGBWSA-N 318.376 4.910 0 40 DJAB Fc1ccc(Oc2nc3ccccc3s2)c(Br)c1 19806538 RWEDUDDMPIYSBX-UHFFFAOYSA-N 324.174 4.990 0 40 DJAB Cc1ccccc1[C@H](NC(=O)c1ccccc1F)c1ccccc1 30853274 CDPKRJQVMBWIJG-HXUWFJFHSA-N 319.379 4.654 0 40 DJAB CCCCN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O 35042221 HRYOKXONVRJEGS-FOWTUZBSSA-N 311.406 4.676 0 40 DJAB Cc1c(F)cccc1NC(=O)Nc1ccc(C(F)(F)F)cc1 51354545 OQGMAPULUHGUED-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB CCc1cccc(CC)c1NC(=O)CCSc1ccccc1 59244625 GJIGLFBAQZQLTD-UHFFFAOYSA-N 313.466 4.932 0 40 DJAB Cc1c(F)cccc1NC(=S)Nc1ccc(F)cc1Cl 71326021 DAJKDKUVYUGAHW-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@@H](C)Sc1ccc(OC)cc1 224339428 UWRRNMJVQYAUGJ-HUUCEWRRSA-N 323.502 4.508 0 40 DJAB CCCC[C@](C)(OCC)C(=O)Nc1ccc(O[C@H](C)CC)cc1 225698094 DXHRPLPAKLSWQQ-BEFAXECRSA-N 321.461 4.788 0 40 DJAB Clc1ccccc1-c1nn2c(C3CCCCC3)nnc2s1 524783 BWRVOYVWDMSCLU-UHFFFAOYSA-N 318.833 4.554 0 40 DJAB CC(=O)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 1426052 QCMJWDVFXPWEOV-UHFFFAOYSA-N 315.372 4.809 0 40 DJAB CC(=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 4081046 AURFZBICLPNKBZ-YRCLAMMRSA-N 318.501 4.595 0 40 DJAB biogenic CCC1=CCN(c2ccc(C)cc2)O[C@H]1c1ccc(OC)cc1 5781524 GOTHRAXFJXUFGG-HXUWFJFHSA-N 309.409 4.833 0 40 DJAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2c(F)cccc2F)cc1 6323383 GPIOCQNHWFECPZ-FMIVXFBMSA-N 315.363 4.914 0 40 DJAB C[C@H](CCCN1CCCC1)Nc1ccnc2cc(Cl)ccc12 8579986 FGEYLHAWJDNMTO-CQSZACIVSA-N 317.864 4.565 0 40 DJAB O=C(Cc1ccsc1)Nc1ccc2c(c1)-c1ccccc1C2 8922734 POVXKRKQYLSPJW-UHFFFAOYSA-N 305.402 4.501 0 40 DJAB CC[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 13807511 MZRZIDNDIZYVMP-SJLPKXTDSA-N 312.800 4.620 0 40 DJAB Clc1ccc(COc2ccccc2CNC2CCCC2)cc1 22074219 MDKCLRDISRJKJC-UHFFFAOYSA-N 315.844 4.951 0 40 DJAB CN(C(=O)c1cc2ccccc2o1)[C@H]1CCCc2ccccc21 23151666 YHMYFWVDGJYSCD-KRWDZBQOSA-N 305.377 4.582 0 40 DJAB Fc1ccc2nc(-c3ccc(Br)cc3)sc2c1 45920104 NVMGZBKFCCPSDA-UHFFFAOYSA-N 308.175 4.865 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)NC(C)(C)c1ccccc1 57997171 ZXOYNRMHJLFZLM-UHFFFAOYSA-N 302.805 4.705 0 40 DJAB COc1ccc(-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1 59475066 DIBLOSMSRHWADA-UHFFFAOYSA-N 321.163 4.719 0 40 DJAB CCCCN1CCC[C@@H]1c1ccc(OCc2ccccc2)nc1 72212024 HIDFCUVOYVXBHY-LJQANCHMSA-N 310.441 4.598 0 40 DJAB Cc1cccc(Cl)c1NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 72306408 LCXZKJWWFIQMQD-UONOGXRCSA-N 303.764 4.530 0 40 DJAB Fc1cc(COc2cccc(Br)c2)ccc1Cl 96315501 RTEHZJHJUWVASB-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Fc1ccc2c(c1)[C@H](Nc1cccc(N3CCCCC3)c1)CC2 97011516 OJGSYQVDDRUROD-HXUWFJFHSA-N 310.416 4.915 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@@H](C)Sc1ccc(C)cc1 223438315 QXXUGFJMQRHCBE-HZPDHXFCSA-N 307.503 4.808 0 40 DJAB CC[C@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(C)cc1 225484155 ZVLSKJVGNWDLMG-INIZCTEOSA-N 320.408 4.711 0 40 DJAB CC[C@H](NC(=O)CCc1ccc(F)cc1)c1ccc(C)c(C)c1 225763114 ADFLAARMABSZGD-IBGZPJMESA-N 313.416 4.643 0 40 DJAB O=C(COc1ccccc1)c1cc(Cl)cc(Cl)c1Cl 575242780 HRTLCFHWYSKGEO-UHFFFAOYSA-N 315.583 4.909 0 40 DJAB COc1ccccc1/C=C/C(=O)Nc1cc(Cl)ccc1Cl 562741 ZJUTVTMUDOLEQX-RMKNXTFCSA-N 322.191 4.654 0 40 DJAB Cc1cc(C)cc(C(=O)N(C)c2ccc(C(F)(F)F)cc2)c1 1391284 JPTFAECVCRAFCS-UHFFFAOYSA-N 307.315 4.599 0 40 DJAB N=C(c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 1583665 NCOWORPHWSHKFL-UHFFFAOYSA-N 300.405 4.714 0 40 DJAB CSc1ccc(OC(=O)Nc2cccc(Cl)c2)cc1C 1732640 XGIUCCSGQBPLBA-UHFFFAOYSA-N 307.802 4.981 0 40 DJAB O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1 3151738 VRCJKJGQPQQDSF-UHFFFAOYSA-N 312.800 4.783 0 40 DJAB CCc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1 3432217 KZYBCTXDAXOXJE-UHFFFAOYSA-N 318.214 4.572 0 40 DJAB Cc1cc(-c2oc(=O)oc2-c2cc(C)sc2C)c(C)s1 4721321 STKIJTRICOJQIT-UHFFFAOYSA-N 306.408 4.923 0 40 DJAB Cc1cccc2sc(NC(=O)c3cc(Cl)ccc3F)nc12 13007288 GQFCKQRFTPMJFD-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB Cc1cccc(CNC(=O)c2cc3c(ccc4ccccc43)o2)c1 13674739 BFBQFXRZAMUJER-UHFFFAOYSA-N 315.372 4.824 0 40 DJAB CCc1ccc(NC(=S)N[C@@H](C)c2ccc(C)cc2C)cc1 13931354 UMISQBGDLUJGLH-HNNXBMFYSA-N 312.482 4.913 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c1 15360986 DLULPENMPYCIBR-CQSZACIVSA-N 317.816 4.671 0 40 DJAB O=C(c1ccc2ccccc2c1)N(Cc1ccccc1F)C1CC1 18213832 BODNLMUJGQVWFG-UHFFFAOYSA-N 319.379 4.784 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc2cccnc12 19171492 VYLFHRRZSGASEO-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CCc1ccc(-c2nc(NC(=O)c3ccco3)sc2C)cc1 20212607 WVNCZLOMSAFJLA-UHFFFAOYSA-N 312.394 4.526 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)C1(c2ccccc2)CC1 21356618 GAZGHEAIYPHMSR-UHFFFAOYSA-N 306.192 4.664 0 40 DJAB COc1ccc(C(C)=O)c(OCc2cccc3ccccc23)c1 28452240 PPWBGGINJHIQND-UHFFFAOYSA-N 306.361 4.630 0 40 DJAB CC[C@@H](NC(=O)c1ccc2[nH]c(C)c(C)c2c1)c1cccs1 58425217 QIVPWXOCMYOXEV-OAHLLOKOSA-N 312.438 4.727 0 40 DJAB CCOc1ccc([C@H]2COc3ccc(C)cc3N2)cc1Cl 96531300 KOSKTOWQSCDKIZ-OAHLLOKOSA-N 303.789 4.593 0 40 DJAB Cc1ccc(C(=O)NCCCc2ccc(C(C)C)cc2)c(C)c1 223640029 WUSOGSLRAFSQBG-UHFFFAOYSA-N 309.453 4.789 0 40 DJAB Cc1ccc([C@H](C)NC(=O)Cc2ccc(Cl)cc2F)c(C)c1 224442973 DDOKRDPASJWCNH-ZDUSSCGKSA-N 319.807 4.516 0 40 DJAB COc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1C 225513619 ZSXSNRJPYHMMOD-UHFFFAOYSA-N 323.436 4.763 0 40 DJAB O[C@H](c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(F)(F)F 1857793236 TZJOPVOEVINYTD-CYBMUJFWSA-N 320.232 4.968 0 40 DJAB Cc1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c1 6747493 NGVSTCKIJBNGCF-UHFFFAOYSA-N 323.367 4.570 0 40 DJAB Cc1ccc(-c2n[nH]c(S[C@@H](C)c3ccc(F)cc3)n2)cc1 7191782 MEKBWRWZWCREQN-LBPRGKRZSA-N 313.401 4.773 0 40 DJAB COc1cccc(NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c1 7609888 XUFMYFTYHOOIBJ-QGZVFWFLSA-N 317.816 4.727 0 40 DJAB CCCOc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1 8560994 WXQRCXZKPNCNIE-UHFFFAOYSA-N 307.752 4.520 0 40 DJAB CC(C)(C)c1ccc(C(=O)Nc2ccnn2C2CCCC2)cc1 9479122 PGUNQKUWVQYCGZ-UHFFFAOYSA-N 311.429 4.548 0 40 DJAB Cc1ccc(-c2ccc(CCC(=O)Nc3ccc(F)cc3)o2)cc1 11690415 DHMDKNBUBWCGCY-UHFFFAOYSA-N 323.367 4.965 0 40 DJAB C[C@H](NC(=O)c1cc(F)c(Cl)cc1Cl)c1ccccc1 17334482 ZBMREZBVUYVIBL-VIFPVBQESA-N 312.171 4.624 0 40 DJAB COc1ccc([C@@H](CC(C)C)NC(=O)c2ccc(C)cc2)cc1 20105076 MRHILFAENOXRLF-LJQANCHMSA-N 311.425 4.521 0 40 DJAB Cc1ccc(Nc2ncccc2C(=O)Nc2ccccc2C)cc1 22072484 IAWVMPBQGVZWRO-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB C[C@H](NC(=O)C[C@H]1C=CCC1)c1ccc(-c2ccccc2)cc1 23200137 ADTZXBQRGRUQHO-IRXDYDNUSA-N 305.421 4.887 0 40 DJAB O=C(c1cnc2ccccc2c1)c1c(Cl)cccc1Cl 45028967 AUYUIHSOXUIDRA-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB Nc1cccc(-c2nc3cccc(Cc4ccccc4)c3o2)c1 57352769 QVEHBTABWWUBOJ-UHFFFAOYSA-N 300.361 4.668 0 40 DJAB Cc1cc([C@H](N)c2ccccc2)cnc1SCc1ccccc1 72222419 KYFYWDNFASPNKE-LJQANCHMSA-N 320.461 4.730 0 40 DJAB Cc1c(Cl)cccc1C(=O)c1c(F)c(F)c(F)c(F)c1F 95916334 UEWOZNKRDLFCSU-UHFFFAOYSA-N 320.644 4.575 0 40 DJAB FC(F)(F)[C@@H]1CCC[C@H](c2nc(-c3cccs3)no2)C1 95955910 HQZVEIMQNVHAMM-DTWKUNHWSA-N 302.321 4.634 0 40 DJAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 222900573 OKSYFHMNGBGSRS-ZDUSSCGKSA-N 313.828 4.710 0 40 DJAB CSc1ccccc1C(=O)NCc1ccc(-c2ccoc2)cc1 390831241 QPNWCOOJJCXMPP-UHFFFAOYSA-N 323.417 4.599 0 40 DJAB CC(=O)c1ccc(C(C)(C)C)cc1NC(=O)c1ccc(C)cc1 1439950 YAEDYFCEFQZGFM-UHFFFAOYSA-N 309.409 4.747 0 40 DJAB CC[C@H](C)OC(=O)Nc1ccc(C)c(NC(=O)O[C@H](C)CC)c1 1595196 KEURTXLOYIIITI-QWHCGFSZSA-N 322.405 4.689 0 40 DJAB Cc1cc(C(C)(C)C)ccc1S(=O)(=O)/C=C/c1ccccc1 1725450 WJEGFMKKLWYAAD-OUKQBFOZSA-N 314.450 4.737 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1cccc(Cl)c1 2648336 BPDMMRXSTCLXKJ-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCCCOc1ccc(NC(=O)Nc2ccccc2F)cc1 6264450 XLACEVQDHOLZAI-UHFFFAOYSA-N 302.349 4.649 0 40 DJAB Cc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1C 7529495 WDBDRMVJOKOVKD-GOSISDBHSA-N 310.466 4.667 0 40 DJAB CC[C@@H](C)[C@@H](C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1 7968774 RTYCVNKZHOLNPH-AUUYWEPGSA-N 309.409 4.658 0 40 DJAB CCOc1ccc/c(=N\c2cccc(OC)c2)c2c(C)oc(C)c12 12658271 KEHBIVZDJUBBTC-HEHNFIMWSA-N 323.392 4.689 0 40 DJAB biogenic CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cccc(C)c1 12887368 YNLBQONVEMTOGK-OZSKJFCKSA-N 311.450 4.606 0 40 DJAB CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1cccc(C)c1 12887375 YNLBQONVEMTOGK-IWAYRVGRSA-N 311.450 4.606 0 40 DJAB C[C@H](NC(=O)/C=C/c1ccccc1)c1ccc(C(C)(C)C)cc1 13670398 RLZKHHKJEABDRP-KMPOOHAWSA-N 307.437 4.875 0 40 DJAB CC[C@H](NC(=O)[C@@H](C)Sc1ccc(C)cc1)c1ccccc1 20104900 NKKBYCMJRCUUEX-QAPCUYQASA-N 313.466 4.743 0 40 DJAB Cc1cc(O[C@@H](C)C(=O)Nc2cccc(C)c2C)ccc1Cl 21381944 DXYATTKPZJOAKL-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB COc1ccc(NC(=O)Nc2c(C)cccc2Cl)c(C)c1 51355930 NWTMSUWVRBXOJZ-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB C[C@H]1CCCCN1Cc1c(-c2ccc(F)cc2)[nH]c2ncccc12 57762039 GUNGJOJOANYFKY-AWEZNQCLSA-N 323.415 4.743 0 40 DJAB Fc1ccc(-c2nc3ccc(Br)cc3s2)cc1 73638916 NYNMRPBZLPXUDD-UHFFFAOYSA-N 308.175 4.865 0 40 DJAB CC(C)N(C)C(=O)c1ccccc1SCc1cccs1 78731562 ATYLSCFSGLRZLN-UHFFFAOYSA-N 305.468 4.521 0 40 DJAB Nc1ccc(-c2cc3c(n2Cc2ccccc2)CCCC3)cc1 95951732 HOFDOPBUOJYTMQ-UHFFFAOYSA-N 302.421 4.664 0 40 DJAB CCOC(=O)c1ccc(OCc2cccc3ccccc23)cc1 113170273 LUMWPGNCIUYJRA-UHFFFAOYSA-N 306.361 4.596 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)c1cc2ccccc2o1 259724 OWWARDSTBDHWBU-UHFFFAOYSA-N 306.148 4.992 0 40 DJAB Cc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 1006288 NZLVRDXBXSGNLT-UHFFFAOYSA-N 301.389 4.592 0 40 DJAB O=C(c1cccn1-c1ccc(Cl)cc1)C(Cl)(Cl)Cl 2564954 LCYLKCKQRRDVQU-UHFFFAOYSA-N 323.006 4.684 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(C)c(C)c2)cc1Cl 2643127 BTIPPSRWOKYQGG-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB CCCCNC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 2736689 CTRRCJKUNGVRJY-UHFFFAOYSA-N 318.420 4.740 0 40 DJAB Cc1ccc(C)c(OC(=O)Cc2ccc(Cl)cc2Cl)c1 3368976 LATQHTPKNPLVII-UHFFFAOYSA-N 309.192 4.758 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)CSCc1ccccc1 3601970 QXRUBGCRAKPOSZ-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB O=C(Cc1coc2ccc3ccccc3c12)Nc1ccccc1 5558159 BXHJJRZKFNYCEI-UHFFFAOYSA-N 301.345 4.767 0 40 DJAB O=C1OCC(c2ccc(F)cc2)=C1c1ccc(Cl)c(Cl)c1 5859776 XVHNXMFEZNIMBT-UHFFFAOYSA-N 323.150 4.600 0 40 DJAB CSc1ccc([C@@H](O)CSc2ccc(Cl)cc2)cc1 6543401 FDPHEQKDMZRQIU-HNNXBMFYSA-N 310.871 4.888 0 40 DJAB CCCCCNCc1cccc(OC)c1OCc1ccccc1 7261346 XKWAUUYVDINGPF-UHFFFAOYSA-N 313.441 4.554 0 40 DJAB Cc1ccccc1NC(=O)c1ccc(OCc2ccccc2)cc1 7609680 SUZALCIBFBUJQM-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB Cc1ccc(C)c(NC(=O)c2occc2COc2ccccc2)c1 8753163 JRUSHECOFSQHHI-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB O=C(c1ccc2c(c1)CCCC2)N1CCC[C@@H]1c1ccccc1 9957628 XFVNOJYORULSON-HXUWFJFHSA-N 305.421 4.543 0 40 DJAB CCC[C@]1(C)Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 12192849 DHCNZIMQSIXFMW-QUCCMNQESA-N 306.409 4.746 0 40 DJAB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccccc4)cc3c2C1 12757105 IYIIYJKGWDHISW-CYBMUJFWSA-N 304.393 4.545 0 40 DJAB CCc1cccc(C)c1NC(=O)CCSCc1ccccc1 13688075 LHRFUZUYURLGAY-UHFFFAOYSA-N 313.466 4.819 0 40 DJAB CC(C)c1cc(C(=O)N(C)c2ccccc2)c2ccccc2n1 23330822 OLDLLHIUYNIJDJ-UHFFFAOYSA-N 304.393 4.635 0 40 DJAB O=C(N[C@H](c1cccs1)C1CCCC1)c1ccccc1F 32398347 BKLIJTASZSAWGB-INIZCTEOSA-N 303.402 4.549 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Oc2cccc3ccccc23)c1 32980260 VMQHZIJCCSLYKG-OAHLLOKOSA-N 306.361 4.521 0 40 DJAB CN(C(=O)c1ccc(C(C)(C)C)cc1)c1c(F)cccc1F 40157905 FKIOBFBQCSDSLI-UHFFFAOYSA-N 303.352 4.539 0 40 DJAB C[C@@H](c1ccccn1)N(C)Cc1cccc(-c2ccccc2)c1 95468626 ZIBBOYCVETUNMH-KRWDZBQOSA-N 302.421 4.942 0 40 DJAB CC[C@H](NC(=O)Cc1cccc(Cl)c1)c1ccc(C)c(C)c1 223237536 DFNGGSMUCQSKBF-SFHVURJKSA-N 315.844 4.767 0 40 DJAB CC[C@H](NC(=S)Nc1ccc(F)cc1)c1ccccc1C 225756902 BEVIZSOVKLOLCJ-INIZCTEOSA-N 302.418 4.572 0 40 DJAB C[C@@H](NC(=O)N1CCC1)c1ccc(-c2ccc(Cl)cc2)s1 536596728 OHFQBWIOMLVEJG-LLVKDONJSA-N 320.845 4.545 0 40 DJAB c1ccc(-c2csc3ncnc(N4CCCCCC4)c23)cc1 221379 UQKMPBVJPVVKPR-UHFFFAOYSA-N 309.438 4.739 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1ccnc2c(Cl)cccc12 1591906 MQAILEBADOQSHB-AWEZNQCLSA-N 319.880 4.811 0 40 DJAB Cc1cc2cc(C)c(SCCN3CCCCC3)nc2cc1C 4936996 NBBZFMPKQXLXHQ-UHFFFAOYSA-N 314.498 4.738 0 40 DJAB CC(=O)Nc1cc(C)c(O)c(-c2nc3cc(C(C)C)ccc3o2)c1 4988532 MRALPDSMUCLCKJ-UHFFFAOYSA-N 324.380 4.591 0 40 DJAB CCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl 5234770 VTHAUSIHMICKIG-UHFFFAOYSA-N 305.208 4.954 0 40 DJAB CC(C)(C)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 5379750 NDCVUPMVVPXYRO-PKOBYXMFSA-N 306.409 4.602 0 40 DJAB C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)c1cccs1 7792716 YLWCKXUSCMVRSY-OAHLLOKOSA-N 321.445 4.757 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc3ccccc3c2)cc1C 8041143 RECOJERNPDMKIU-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CC(C)C(NC(=O)c1ccccc1CCc1ccccc1)C(C)C 13688267 KABYXRGSLKESNF-UHFFFAOYSA-N 323.480 4.882 0 40 DJAB CCC[C@H](C(=O)N[C@H](C)c1ccc(F)c(F)c1)c1ccccc1 23547656 UZLLGPYJRNKBTF-CJNGLKHVSA-N 317.379 4.726 0 40 DJAB Cc1cc2nc(Nc3nc4c(C)cc(N)cc4s3)oc2cc1C 57352672 KJHHQJAJJPTJJE-UHFFFAOYSA-N 324.409 4.689 0 40 DJAB c1ccc2c(c1)CSC(SCc1cn3ccsc3n1)=N2 64313855 LHUDALUCWMSRHJ-UHFFFAOYSA-N 317.464 4.564 0 40 DJAB CCOC(=O)c1ccc(-c2ccccc2)nc1-c1ccccc1 95949919 IQGOYZNBGAGZKC-UHFFFAOYSA-N 303.361 4.592 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1CCCCCCC1 408681749 RWCPVIQOUKYWBM-QGZVFWFLSA-N 323.864 4.727 0 40 DJAB O=C(NCc1cccc2ccccc12)c1cccc2ccccc12 1049840 LLTQTFLGWZKDFF-UHFFFAOYSA-N 311.384 4.923 0 40 DJAB C[C@@H](Cc1ccccc1)n1c(-c2ccccc2)c[n+]2ccccc12 1870615 IKZIMEMGUGPDCU-SFHVURJKSA-N 313.424 4.698 0 40 DJAB Nc1cc(Cl)ccc1Oc1ccc(C(=O)c2ccccc2)cc1 3344809 NHYULHMZBMKTNS-UHFFFAOYSA-N 323.779 4.946 0 40 DJAB c1ccc(N2C[C@H]3CSc4c(ccc5ccccc45)C3=N2)cc1 5004801 QQGPRYDSMRVIPW-HNNXBMFYSA-N 316.429 4.786 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1nc(Cl)ccc1Cl 8707834 HWMIIFXUFQSMBB-UHFFFAOYSA-N 323.223 4.766 0 40 DJAB O=C(O)/C=C\c1cc(Cl)ccc1OCc1ccc(Cl)cc1 11860570 JXAYAESRKAJMTB-BAQGIRSFSA-N 323.175 4.670 0 40 DJAB Clc1cccc(CSc2nnc(-c3cccs3)o2)c1 12248913 WKMVRJOWIOMRGL-UHFFFAOYSA-N 308.815 4.744 0 40 DJAB Cc1cc(C)c2c(-n3cccc3)c(-c3ccccn3)sc2n1 12446545 OBKIYTMSFWVCRR-UHFFFAOYSA-N 305.406 4.766 0 40 DJAB C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1 12868443 QKFRTVVSILXFMW-BUBBNXEVSA-N 323.436 4.826 0 40 DJAB CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 13582318 AAUODSXYXNJIST-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)N1CCCCCCC1 16399333 VAYQQGGTCPOYSL-UHFFFAOYSA-N 300.324 4.503 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)Nc1ccccc1F 23074900 YYWCSTYTWISVCI-LBPRGKRZSA-N 312.344 4.797 0 40 DJAB Cc1cccc(-c2cccc(Nc3nc(C(=O)O)cs3)c2)c1 27914109 NIAZAIHXMOECAF-UHFFFAOYSA-N 310.378 4.560 0 40 DJAB Cc1nn(C(C)C)c2nc(-c3cccs3)cc(C(F)F)c12 36616763 PNRIKVXWYYEXGC-UHFFFAOYSA-N 307.369 4.987 0 40 DJAB Cc1cccc(-n2c(C)nnc2SCCCc2ccccc2)c1 58024214 CEONYHCLVDHRAD-UHFFFAOYSA-N 323.465 4.609 0 40 DJAB CCCO[C@@](C)(CC)C(=O)Nc1cc(C)c(OC(C)C)c(C)c1 225732333 QSSWJWHPHVKEQE-IBGZPJMESA-N 321.461 4.624 0 40 DJAB FC(F)(F)c1cccc(N2COc3ccc(Cl)cc3C2)c1 94962 RMBUBVNHCLUITE-UHFFFAOYSA-N 313.706 4.715 0 40 DJAB Clc1ccc2nc(-c3ccc(Br)cc3)cnc2c1 324935 QBOBQLPQTZLKMY-UHFFFAOYSA-N 319.589 4.713 0 40 DJAB CN(C)C[C@H]1C[C@H]1C1(C)c2ccccc2Sc2ccccc21 1567579 TYOMLDKWRBZLBY-RHSMWYFYSA-N 309.478 4.655 0 40 DJAB CC[C@@H](C)NC(=S)Nc1ccc(Oc2ccccc2)cc1 4741416 LEHBAEMMVDHNSV-CYBMUJFWSA-N 300.427 4.564 0 40 DJAB Cc1ccc(CN(Cc2ccco2)C(=O)c2ccc(C)cc2)cc1 6810658 YPOSJWPDLRTXFY-UHFFFAOYSA-N 319.404 4.739 0 40 DJAB CSc1cccc(NC(=O)c2oc3ccc(F)cc3c2C)c1 7945068 CCTHNMKOPOXDQX-UHFFFAOYSA-N 315.369 4.855 0 40 DJAB CSc1ccccc1NC(=O)CCSc1ccccc1 8169647 GCCMOBULLWLWMM-UHFFFAOYSA-N 303.452 4.529 0 40 DJAB O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCCCC1 10028970 MVTHHCBOJYPVCX-UHFFFAOYSA-N 311.450 4.530 0 40 DJAB Cc1ccc(-c2nnc([C@@H](C)Nc3ccc(C)cc3C)o2)cc1 12534644 GWOAGKXPVCUFCX-OAHLLOKOSA-N 307.397 4.835 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NC1CCCCC1 20047796 PXMSERWIJIAMLX-HNNXBMFYSA-N 311.878 4.660 0 40 DJAB COc1ccccc1C(=O)Nc1ccccc1-c1cccs1 22063785 GZFKPCNDDQQFKQ-UHFFFAOYSA-N 309.390 4.676 0 40 DJAB O=C(c1cc(Cl)ccc1F)N1CCC[C@@H]1c1cccs1 22131868 QMWITYUCLIKUAN-CYBMUJFWSA-N 309.793 4.518 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3ccccc3Cl)no2)cc1 27581032 LLNQCJUGJKXDFH-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB O=C(Nc1ccccc1Cl)N1CCC[C@H]1c1ccc(F)cc1 36620526 RPFLTARKQTVQRU-INIZCTEOSA-N 318.779 4.848 0 40 DJAB CCCC(C)(C)NC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F 65041825 IEMOFIATOPOSBC-QWHCGFSZSA-N 313.363 4.504 0 40 DJAB CCC(C)(C)NC(=O)c1sc(-c2ccc(Cl)cc2)nc1C 65403752 XGJAFPCPSMDCFA-UHFFFAOYSA-N 322.861 4.690 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CN2CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1 137391965 ZZXYJYCEOKXSBN-JWWGGVBKSA-N 318.549 4.745 0 40 DJAB CC[C@@H](NC(=O)Cc1ccc(Cl)cc1F)c1ccc(C)cc1 223217828 PDOMZMMTPWQHAS-QGZVFWFLSA-N 319.807 4.598 0 40 DJAB CN(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(Cl)cc1 225311303 SYBYJXLLGPCDKX-UHFFFAOYSA-N 322.235 4.585 0 40 DJAB CCCCc1ccc(NC(=O)Cc2ccccc2Cl)cc1 225436624 MTSOWWXSDYOCLZ-UHFFFAOYSA-N 301.817 4.864 0 40 DJAB COc1cc(C)c(C(=O)Nc2cc(C)cc(C)c2)cc1C(C)C 225655082 CVGATDAYRITXPX-UHFFFAOYSA-N 311.425 4.996 0 40 DJAB Cc1ccc(C2(NC(=S)Nc3ccccc3)CCCC2)cc1 225840104 RHMWMPGWJFAZQS-UHFFFAOYSA-N 310.466 4.751 0 40 DJAB C[C@H]1C[C@@H](NC(=O)c2ccc(F)c3ccccc23)CC(C)(C)C1 31364 LEJVSUHJFOYJJL-UONOGXRCSA-N 313.416 4.924 0 40 DJAB CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 38240 LGHDDAZTYXWPNN-UHFFFAOYSA-N 309.438 4.595 0 40 DJAB CCCC(=O)Oc1ccc(-c2ccccc2)cc1Br 1597237 GTJGDZKEPNTJJZ-UHFFFAOYSA-N 319.198 4.822 0 40 DJAB CCCOc1cccc(C(=O)Oc2ccc3ccccc3c2)c1 2050782 GOUPJCGPVNZKKU-UHFFFAOYSA-N 306.361 4.848 0 40 DJAB COc1ccc(C(c2ccc(C)o2)c2ccc(C)o2)cc1OC 3848486 CZQFZCGMDNUGRJ-UHFFFAOYSA-N 312.365 4.687 0 40 DJAB biogenic C[C@@H]1CCCC[C@@H]1NC(=O)C(c1ccccc1)c1ccccc1 6183157 RMZNOEVUDYPOSF-APWZRJJASA-N 307.437 4.513 0 40 DJAB Cc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(C)s1 6580759 ACSWXANYOZRCTO-UHFFFAOYSA-N 322.842 4.880 0 40 DJAB Cc1ccc(C(=O)CSc2nc3ccccc3s2)s1 7123202 VLILZMKAZNPPQK-UHFFFAOYSA-N 305.449 4.641 0 40 DJAB Fc1cccc(/C=C(\Cl)c2nc(-c3ccsc3)no2)c1 7333512 AGPXSWHSLWPKRP-GHXNOFRVSA-N 306.749 4.674 0 40 DJAB Cc1c(C(=O)N(C)Cc2ccco2)oc2c1ccc1ccccc12 7814086 VEHGGOHYBQEZGH-UHFFFAOYSA-N 319.360 4.760 0 40 DJAB CCCOc1cccc(NCCOc2ccccc2Cl)c1 19738356 HIXFOYVKNQYONE-UHFFFAOYSA-N 305.805 4.620 0 40 DJAB O=C(c1ccco1)N(Cc1cccs1)c1cccc(Cl)c1 27663446 OFCDPDSLFXDJEP-UHFFFAOYSA-N 317.797 4.842 0 40 DJAB CCC[C@H](NC(=O)c1nc(Cl)ccc1Cl)c1ccccc1 32903446 WWKINXJSNTWJCC-ZDUSSCGKSA-N 323.223 4.660 0 40 DJAB Cc1cnc(NC(=O)c2ccc(-c3cccs3)cc2F)s1 36391382 HQLIFBSSBNZHMJ-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB N[C@@H](Cc1ccc(Cl)cc1)c1ccc(F)c(C(F)(F)F)c1 43566706 ZLBXMMSSMSOQCX-AWEZNQCLSA-N 317.713 4.740 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1C 51354165 BNRTYEBONXSXQZ-UHFFFAOYSA-N 319.202 4.710 0 40 DJAB COc1ccc(NC(=S)Nc2cc(C)ccc2F)cc1Cl 65695586 DWXWUJZOYIIMOM-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB CC(C)Oc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 72211985 NNQKJCMYHMSVGE-IBGZPJMESA-N 310.441 4.596 0 40 DJAB O=C(c1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)c[nH]1 72414108 JMZNQOZNBFTQSW-UHFFFAOYSA-N 317.175 4.615 0 40 DJAB CC[C@@H](C)Oc1cc(OC(F)(F)F)ccc1Br 95915411 YIABTOIZDCADJP-SSDOTTSWSA-N 313.113 4.525 0 40 DJAB COCc1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1 224597991 PKLHSRKBDGRHKY-UHFFFAOYSA-N 311.425 4.528 0 40 DJAB O=C(CCc1ccc(Cl)c(Cl)c1)Nc1ccccc1F 225324298 ZZKNMMSSOUDZOJ-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2c(F)cccc2F)cc1C 225706947 VLPFTTYHAYVOED-LBPRGKRZSA-N 320.408 4.629 0 40 DJAB Fc1ccc(-c2cnc(SCc3ccncc3Cl)[nH]2)cc1 505443404 HVRGWHWIMGGMFU-UHFFFAOYSA-N 319.792 4.557 0 40 DJAB O=C(c1ccc(-c2ccsc2)cc1)N1[C@H]2CC[C@H]1CC(F)C2 1775967221 JDBIFISQEWZGMS-IRXDYDNUSA-N 315.413 4.520 0 40 DJAB CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccc(F)cc3)cc21 75395 GEFXORSWSOWLRV-UHFFFAOYSA-N 311.356 4.652 0 40 DJAB Oc1ccccc1C(c1ccccc1O)C(Cl)(Cl)Cl 1688233 GNXSMNAKPGVLDL-UHFFFAOYSA-N 317.599 4.600 0 40 DJAB Cc1cccc(C)c1C(=O)c1cccc(CN2CCCCC2)c1 2515014 PGVNJKLQEMXADW-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB O=C(CSc1cccc2cccnc12)c1cc2ccccc2o1 3288736 PXTZBWLKCGXRNM-UHFFFAOYSA-N 319.385 4.956 0 40 DJAB CC(C)(C)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 5379761 NDCVUPMVVPXYRO-HKUYNNGSSA-N 306.409 4.602 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)NC1CCCCCC1 6862902 KYFCXGGXWXBWGR-UHFFFAOYSA-N 301.217 4.838 0 40 DJAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)o1)c1ccc(F)cc1 8133850 ONCLBOQZEDAFLM-SNVBAGLBSA-N 318.348 4.868 0 40 DJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1cccc2ccccc12 8480800 BWISBMFHQSUDAW-SFHVURJKSA-N 323.367 4.775 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(C)(C)C)cc1 12777519 JGIPGQTZHXHTCE-OAHLLOKOSA-N 311.425 4.699 0 40 DJAB O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)cc2)s1 17304914 HWRZGDHJHMDGRF-UHFFFAOYSA-N 317.797 4.592 0 40 DJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccccc2Cl)c1 22531200 DLPQZUAVSWNLJS-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1ccc(-c2onc(C)c2C(=O)Nc2cc(C)ccc2C)cc1 35671939 OFCATSWDOKPCJN-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB O=C(c1ccc(Cl)cc1Cl)c1cncc2ccccc12 45028916 JKXJEVQCIMMJAO-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB Cc1cc(Nc2ccccc2C(=O)O)c2cc(Cl)ccc2n1 78401639 YYVLZXVBXXBHBR-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB C[C@@H](NCc1nc2cc(Cl)ccc2[nH]1)c1ccc(Cl)cc1 96997333 POCWNSWMMDBTTN-SNVBAGLBSA-N 320.223 4.721 0 40 DJAB Cc1ccc(CC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1 224089324 BYESKYZSRJQPKT-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB O=C(O)c1sc2ccc(C(F)(F)F)c(Cl)c2c1Cl 228936007 WXOACVQYKROHCS-UHFFFAOYSA-N 315.099 4.925 0 40 DJAB O=C(Cc1ccc(Cl)s1)Nc1cccc(C(F)(F)F)c1 509036547 WDIVSSRCGKMPRU-UHFFFAOYSA-N 319.735 4.602 0 40 DJAB CCCC(=O)n1nc(Nc2ccccc2)cc1Nc1ccccc1 575442809 CDYXHOKVUXUECP-UHFFFAOYSA-N 320.396 4.811 0 40 DJAB Cc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1 2655833 JRUSPKBSUYNFKH-UHFFFAOYSA-N 307.418 4.879 0 40 DJAB CCc1ccc2nc(NC(=O)CCC3CCCC3)sc2c1 6078906 ZJNSKCUSSMHFRC-UHFFFAOYSA-N 302.443 4.768 0 40 DJAB c1ccc(-c2ccc(CNC3C4CC5CC(C4)CC3C5)o2)cc1 7524193 XLBLRTDIBHNWTF-UHFFFAOYSA-N 307.437 4.861 0 40 DJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cc(F)ccc1F 12976946 HRRMINJEABMOOH-UHFFFAOYSA-N 321.326 4.788 0 40 DJAB O=C(CCc1ccccc1)Nc1ccc2c(c1)Cc1ccccc1-2 15225559 ZDSMHRCXHOXDFB-UHFFFAOYSA-N 313.400 4.829 0 40 DJAB O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2F)o1 19163821 SRMDEKNKZOWHDC-UHFFFAOYSA-N 317.266 4.616 0 40 DJAB CCc1ccc(N2C(=O)CS[C@@H]2c2cccc(Cl)c2)cc1 19927331 UWEAEFJRSWHQMU-QGZVFWFLSA-N 317.841 4.681 0 40 DJAB CC[C@H](N[C@@H](C)c1ccccn1)c1ccc(Br)cc1 20123531 VTSQYDHJNYQZNQ-WFASDCNBSA-N 319.246 4.646 0 40 DJAB Cc1ccc(NC(=O)c2cccnc2Nc2ccc(C)cc2)cc1 22053764 VTHCBGFGIQGHIC-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB CC(C)(C)N[C@H]1C=C(C(C)(C)C)Sc2nc3ccccc3n21 22239206 WSMJLIISQBYSAG-OAHLLOKOSA-N 315.486 4.959 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3C)no2)cc1 27581028 ZONGFVRVETVUMH-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB CC(C)c1oc([C@@H]2CCCN2C(=O)C2CC2)nc1-c1ccccc1 71916617 CDLICXXXJRCJKX-INIZCTEOSA-N 324.424 4.539 0 40 DJAB Cc1c(Cl)nc(Cl)nc1-c1ccc(Br)cc1 84123159 IXNVRHJMRPEFTJ-UHFFFAOYSA-N 318.001 4.521 0 40 DJAB CC[C@H](NC(=O)Cc1cc(C)ccc1C)c1ccc(C)cc1C 219277161 UNRPBBVFISSOML-FQEVSTJZSA-N 309.453 4.730 0 40 DJAB O=C(CCc1cccc2ccccc12)NCCC1=CCCCC1 222664261 LAZZPEWBVBBMJL-UHFFFAOYSA-N 307.437 4.779 0 40 DJAB Cc1ccc(O[C@@H](Cc2cccc3ccccc23)C(=O)O)cc1C 225049185 JCHQPFLTYOCAPW-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc3c(c2)CCCC3)c1 225631603 SQUJQZNERRGSJG-INIZCTEOSA-N 307.437 4.673 0 40 DJAB Cc1ncsc1-c1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1 1857784219 RJJHLQJCHIINDW-NSHDSACASA-N 318.442 4.704 0 40 DJAB COc1ccc(-c2c(C)c3cc(Cl)c(C)cc3oc2=O)cc1 58092 AXZBIIYQFOVKOC-UHFFFAOYSA-N 314.768 4.739 0 40 DJAB biogenic CC[C@@H](C)c1ccc(OCC(=O)Nc2c(C)cccc2C)cc1 505776 BKZDTMRUGVJKCA-CQSZACIVSA-N 311.425 4.834 0 40 DJAB Cc1cc(/C=C2/OC(=O)c3ccccc32)cc(C(C)(C)C)c1O 1564149 XUCQJSOPPDGVTA-GZTJUZNOSA-N 308.377 4.667 0 40 DJAB Fc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1 2501645 JVAHHFVXFCPCDS-UHFFFAOYSA-N 316.339 4.575 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=O)c1cc(Cl)cc(Cl)c1 3299219 JIRVQGFNOVXFFH-SNVBAGLBSA-N 306.192 4.585 0 40 DJAB Clc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1 4289819 ITRUISASNFIDJE-UHFFFAOYSA-N 305.164 4.634 0 40 DJAB O=C(c1ccco1)c1cn(Cc2ccccc2F)c2ccccc12 6423086 QFNJIAZEYHANPW-UHFFFAOYSA-N 319.335 4.653 0 40 DJAB Cc1ccccc1-c1ccnc2c(-c3ccc(F)cc3)c(C)nn12 6719755 HLNFYACOCNCVEP-UHFFFAOYSA-N 317.367 4.819 0 40 DJAB CCc1ccc(Oc2nc3cc(C)nn3c3ccccc23)cc1 7737837 GKILXJSNXMPAJP-UHFFFAOYSA-N 303.365 4.546 0 40 DJAB CCCCN(C(=O)c1cc2nc(C)ccc2o1)c1ccccc1 8798632 GAEIWMOTDILRQH-UHFFFAOYSA-N 308.381 4.583 0 40 DJAB O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H]1c1ccccc1 9894932 CYXZVSDLKBSQFD-INIZCTEOSA-N 320.219 4.971 0 40 DJAB Cc1ccc(-c2ccc(CCC(=O)Nc3ccccc3F)o2)cc1 11690414 FVCAQJHPSUFPRA-UHFFFAOYSA-N 323.367 4.965 0 40 DJAB C[C@H](CCc1ccccc1)NC(=O)Cc1ccc2ccccc2c1 14909871 LCCYWNXYZOXDBY-QGZVFWFLSA-N 317.432 4.520 0 40 DJAB CCOCCOc1ccccc1CNc1cccc2ccccc12 19737472 YFXCAQCUJRDJJJ-UHFFFAOYSA-N 321.420 4.867 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(C)cc1C 20108868 AFGVAYZUNRSZBW-SFHVURJKSA-N 311.425 4.716 0 40 DJAB CCCOc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 36640201 JEQDUPLREMIUDB-HUUJSLGLSA-N 312.453 4.901 0 40 DJAB Clc1ccccc1CNc1nc2ccccc2nc1Cl 44804424 LDTIFQAPYVNCIL-UHFFFAOYSA-N 304.180 4.549 0 40 DJAB CC[C@H](NC(=O)CCSc1ccc(C)cc1)c1ccccc1 44949451 QXHKLSRGAYJVHB-SFHVURJKSA-N 313.466 4.745 0 40 DJAB Cc1ccc2nc(Cl)c(-c3noc(C(C)(C)C)n3)cc2c1 89261620 AMEBVMRDPALYOZ-UHFFFAOYSA-N 301.777 4.544 0 40 DJAB COc1ccc2cc(C(=O)c3cc(Cl)ccc3F)ccc2c1 95917122 SWYPCFPWLCJCNJ-UHFFFAOYSA-N 314.743 4.872 0 40 DJAB c1cc(CN2CCCCC[C@H]2c2ccncc2)c2[nH]ccc2c1 97032512 KOJKNGFYCGZKFR-IBGZPJMESA-N 305.425 4.680 0 40 DJAB O=C(NC[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl 100979686 AJTXFFXBPIABIW-GMTAPVOTSA-N 313.228 4.551 0 40 DJAB CCO[C@](C)(CC)C(=O)Nc1cc(C)c(O[C@@H](C)CC)c(C)c1 225686651 VGFBRRSQLPXPKR-HNAYVOBHSA-N 321.461 4.624 0 40 DJAB Cc1cc(C)cc(NC(=S)NC2(c3ccco3)CCCC2)c1 225842787 GTGFDVOGRVRMFD-UHFFFAOYSA-N 314.454 4.652 0 40 DJAB O=C(Nc1ccccc1O)c1sc2ccccc2c1Cl 146428 DCTNTBIEOCKTIL-UHFFFAOYSA-N 303.770 4.513 0 40 DJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(F)cc1 172560 NHHBWBGZWKFWDI-UHFFFAOYSA-N 303.336 4.649 0 40 DJAB Cc1cc2n(n1)[C@H](c1ccc(Cl)cc1)Nc1c(C)cccc1-2 382407 LENDAUWJECWOBW-GOSISDBHSA-N 309.800 4.793 0 40 DJAB CC(C)C(=O)c1cn(CCOc2ccccc2)c2ccccc12 560877 UEWIXZVISYBMOG-UHFFFAOYSA-N 307.393 4.559 0 40 DJAB Cc1cccc(C2=N/C(=C/c3ccc(C(C)(C)C)cc3)C(=O)O2)c1 2054895 CPZDILNJKAZQRC-QGOAFFKASA-N 319.404 4.637 0 40 DJAB CC[C@@H]1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl 3225215 JQSKQROMMFXRIT-LLVKDONJSA-N 317.285 4.955 0 40 DJAB CCC(CC)C(=O)O[C@@H](C)COc1ccc(C(C)(C)C)cc1 5498119 MLQDJKDUWLFKBB-AWEZNQCLSA-N 306.446 4.731 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2Cl)cc1 5539831 DUUGRNUOCNVXDS-MDZDMXLPSA-N 306.192 4.954 0 40 DJAB Cc1c(Cl)cccc1NCc1ccc2c(c1)CC(C)(C)O2 10299536 MJHPWKOUHCXHKX-UHFFFAOYSA-N 301.817 4.974 0 40 DJAB CC(C)Oc1cccc(NC(=O)CCc2ccccc2Cl)c1 10458422 LNSBXYVHNCUPOZ-UHFFFAOYSA-N 317.816 4.699 0 40 DJAB Cc1cc2nc([C@@H](C)Oc3ccc(Cl)cc3)[nH]c2cc1C 16904018 VTNDSACHULYDFO-GFCCVEGCSA-N 300.789 4.973 0 40 DJAB CN1CCC[C@H](c2ccccc2)c2[nH]c3ccccc3c2CC1 28567783 AEHACZVHKAVVDK-QGZVFWFLSA-N 304.437 4.568 0 40 DJAB CC1(C)C[C@@H](NCC[C@@](C)(Cc2ccccc2)C2CC2)CCO1 32095901 HLHVWYKNEDQMAG-FPOVZHCZSA-N 315.501 4.583 0 40 DJAB O=C(Nc1cccnc1Oc1ccccc1)c1ccc(Cl)cc1 32832616 MQHMLYMOHVVOPN-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB O=C(Nc1ccccc1Cl)NC1CCC(C(F)(F)F)CC1 43146936 GDVZGWJSNUJYBD-UHFFFAOYSA-N 320.742 4.583 0 40 DJAB S=C(Nc1ccccc1)Nc1ccccc1OC1CCCC1 44239774 KRYKFDDFFFPCAP-UHFFFAOYSA-N 312.438 4.817 0 40 DJAB Cc1cccc2sc(-c3ccc(N)c(Br)c3)nc12 45946683 VPHFFKPYHSZBSI-UHFFFAOYSA-N 319.227 4.616 0 40 DJAB CCc1ccsc1C(=O)NCC(C)(C)c1cccc(Cl)c1 60205819 ZMOYKGATBSLGAF-UHFFFAOYSA-N 321.873 4.672 0 40 DJAB Cc1nnc(CS[C@@H](c2ccccc2)c2ccc(F)cc2)o1 95965655 AWUFDOGFWALVBT-KRWDZBQOSA-N 314.385 4.540 0 40 DJAB CN(C(=O)CCc1ccc(Cl)cc1Cl)c1ccccc1 225372943 XVOYPUNQHUWLDO-UHFFFAOYSA-N 308.208 4.589 0 40 DJAB Cc1ccc(CCCNC(=S)Nc2ccc(C)c(C)c2)cc1 225386514 QYQMXMLFFLUDKI-UHFFFAOYSA-N 312.482 4.531 0 40 DJAB Cc1oc(-c2ccccc2)cc1C(=O)N[C@H]1CCCCC1(C)C 1517968639 DKFXYCFSCKFNNS-SFHVURJKSA-N 311.425 4.954 0 40 DJAB COc1ccccc1-c1ccc(SCc2ccc(C)cc2)nn1 4356137 YWYHXLXENGMCAP-UHFFFAOYSA-N 322.433 4.753 0 40 DJAB C[C@H](OC(=O)Cc1c[nH]c2ccccc12)c1ccccc1Cl 5401740 SDVREXWZODGOSW-LBPRGKRZSA-N 313.784 4.668 0 40 DJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1F 5898170 LFATWWBPDBCOQV-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB Cc1cccc(NC(=O)c2cccnc2Nc2ccc(F)cc2)c1 22072429 JCYLVBCAVQTHNY-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB O=C(Nc1cnc2ccccc2c1)c1occc1-c1ccccc1 30931321 YNKKDAVOBGKQOH-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB O=C(c1c(F)c(F)c(F)c(F)c1F)c1cccc2ccccc12 95917277 XBYYWUHNXHWSDU-UHFFFAOYSA-N 322.232 4.766 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc(F)c(F)c2)c1 199710452 DZPNWMGRXZJWRI-UHFFFAOYSA-N 320.339 4.741 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)NCC2CCCCC2)cc1 224040744 SFWLKTWPLKBUMA-UHFFFAOYSA-N 301.474 4.613 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)CCc2ccc(C)c(C)c2)c(C)c1 225653696 WOQFNDRJHYSXHH-GOSISDBHSA-N 309.453 4.730 0 40 DJAB CCN(CC)C(=O)c1ccc(CSCc2ccccc2)cc1 408768557 HBVJKGHXGZPCPD-UHFFFAOYSA-N 313.466 4.602 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2cccc3ccccc23)c1 2764359 JXQYEHIXGRVDME-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CCCCCCn1c(-c2c[nH]c3ccccc23)n[nH]c1=S 6172773 ZNHOXAUHWINAIP-UHFFFAOYSA-N 300.431 4.669 0 40 DJAB CCCCCCNC(=O)Nc1ccccc1C(=O)c1ccccc1 6264041 XEBULDJLNZTZIC-UHFFFAOYSA-N 324.424 4.619 0 40 DJAB Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccs2)cc1 7884832 SSBDPEAEARDBCC-SFHVURJKSA-N 320.417 4.828 0 40 DJAB C[C@@H](NC(=O)CCc1ccccc1)c1ccc(C(C)(C)C)cc1 10111790 HPSZWIDKPDFKSG-MRXNPFEDSA-N 309.453 4.794 0 40 DJAB C[C@H]1Cc2cc(CNc3ccc(Cl)c(Cl)c3)ccc2O1 10299620 GEGSPHKFEZWEBZ-JTQLQIEISA-N 308.208 4.929 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CCc2c[nH]c3ccccc23)C1 12896499 QIAHBQIVPBXZPK-KKSFZXQISA-N 324.468 4.528 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(F)c(Cl)c1 13994914 KMPONKCIMWPXAS-OAHLLOKOSA-N 321.779 4.584 0 40 DJAB O=C(Nc1ccc2cn[nH]c2c1)Nc1ccc(Cl)cc1Cl 16448847 LJOUETUVZDVLPA-UHFFFAOYSA-N 321.167 4.514 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@@H]1SCc1ccccc1 20130866 ZPRTUECWEATOEC-IBGZPJMESA-N 311.450 4.875 0 40 DJAB CCCCCCC(=O)Nc1cc(C(=O)O)c(Cl)cc1Cl 20136662 OAPSBAVDOJUYMX-UHFFFAOYSA-N 318.200 4.601 0 40 DJAB CC1CCC(NC(=O)Cc2coc3ccc4ccccc4c23)CC1 20925908 DGTVEOPHEDJZHS-UHFFFAOYSA-N 321.420 4.823 0 40 DJAB Cc1ccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1F 30365460 BBYXRPJYZKFZCT-KRWDZBQOSA-N 317.791 4.765 0 40 DJAB N[C@@H](c1ccc2ccccc2c1)[C@@H](N)c1ccc2ccccc2c1 38579548 FAHMSYSXFWQYOW-VXKWHMMOSA-N 312.416 4.693 0 40 DJAB CCC[C@@H]1CCCN(C(=O)c2cc3ccccc3cc2O)CC1 61306982 ULPVEGSZPHJSSR-OAHLLOKOSA-N 311.425 4.588 0 40 DJAB C[C@@H](NCc1ccc(OCc2ccccn2)cc1)c1ccsc1 95420541 JHASWZPELPRGKM-OAHLLOKOSA-N 324.449 4.573 0 40 DJAB O=Cc1ccc(Oc2ccc(Cl)cc2)c(Br)c1 143893539 XILSMOMZTXXNKW-UHFFFAOYSA-N 311.562 4.707 0 40 DJAB in-vitro Cc1ccc2oc(-c3ccc(Br)c(C)c3)nc2c1 216733559 SYRDNGWIYYVJEU-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB CCOc1ccc(C(=O)N[C@H](CC)c2ccc(C)cc2C)cc1 219958173 GRCDKDRKGVDYMU-LJQANCHMSA-N 311.425 4.583 0 40 DJAB Cc1ccc(NC(=S)NC2(C3CC3)CCCC2)cc1Cl 225852827 GOLKIWNAXKOBIU-UHFFFAOYSA-N 308.878 4.658 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccc(CC)cc1 408587160 RIQCCSXKQAQMQZ-UHFFFAOYSA-N 317.816 4.944 0 40 DJAB Cc1ccc2nc(SC(=O)c3cccc4ccccc34)[nH]c2c1 408620328 IGQUHFYHUDLURZ-UHFFFAOYSA-N 318.401 4.957 0 40 DJAB Clc1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1Cl 503488 CMRJNXIGRAVTPW-UHFFFAOYSA-N 301.176 4.886 0 40 DJAB aggregator Clc1ncccc1-c1nc2ccccc2n1Cc1ccccc1 1386004 QDUJXZPOLFTYRD-UHFFFAOYSA-N 319.795 4.800 0 40 DJAB C[C@@]1(c2ccc(Cl)cc2)OC(=O)c2c1ccc1ccccc21 6442234 LRDHDYIGTGAHMH-IBGZPJMESA-N 308.764 4.927 0 40 DJAB CN(C(=O)C1CCCCC1)C(c1ccccc1)c1ccccc1 6939567 GLSXNPCOEMHWSE-UHFFFAOYSA-N 307.437 4.815 0 40 DJAB Cc1ccc(C(=O)N(CC(C)C)c2nc3ccccc3s2)cc1 7643592 NRISROJEOIEGPY-UHFFFAOYSA-N 324.449 4.908 0 40 DJAB COC(=O)c1ccc(CSc2cc(C)nc3ccccc23)cc1 12528504 NWBBCBZGKWCNNS-UHFFFAOYSA-N 323.417 4.622 0 40 DJAB COc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)c(OC)c1 12814203 PHOREGDGURILLP-XBXARRHUSA-N 315.756 4.669 0 40 DJAB CCc1ccc(NC(=S)N[C@H](CC)c2ccc(C)cc2)cc1 13931674 QEZQFAOWAFXVQF-GOSISDBHSA-N 312.482 4.995 0 40 DJAB CC[C@@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc(OC)cc1 18173824 SLXAWAJADJPBQM-MRXNPFEDSA-N 318.804 4.621 0 40 DJAB Cc1cc(Cl)ccc1-c1ccc(C(=O)N2CCC(C)CC2)o1 45954209 FOKSLAQMNQLCIN-UHFFFAOYSA-N 317.816 4.781 0 40 DJAB O=C(NC1(c2ccc(F)cc2)CCCC1)c1cc2ccccc2o1 58433504 PNMFELCNSTVABS-UHFFFAOYSA-N 323.367 4.771 0 40 DJAB CC(C)(C)c1noc(CSC2=Nc3ccccc3CS2)n1 70011422 FJTQAHNZJKEKEV-UHFFFAOYSA-N 319.455 4.535 0 40 DJAB CC(C)c1ccc(C(=O)NCc2ccc(F)cc2Cl)cc1 72331645 YMTUSLMHJOYZRA-UHFFFAOYSA-N 305.780 4.533 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1cnc(-c2ccccc2)s1 76221886 XISMYZRQFXRVJB-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB CCCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)cc1C 225608120 MISSOJAYHVYHEM-LJQANCHMSA-N 321.461 4.564 0 40 DJAB CC[C@@H](CNC(=S)Nc1ccc(C)cc1)Cc1ccccc1 225629219 OAWRMJUNJXQGLU-MRXNPFEDSA-N 312.482 4.550 0 40 DJAB Cc1ccccc1[C@@H](NC(=S)Nc1ccc(F)cc1)C(C)C 225760486 YFZBPEWJUIDINA-KRWDZBQOSA-N 316.445 4.818 0 40 DJAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Oc1ccc(N=O)cc1 255189997 UHRUFDVBVSUUDG-PWSUYJOCSA-N 314.168 4.581 0 40 DJAB CCC[C@@H](CC1=CC=C[C@@H]2C=CC=C[C@@H]12)NC(=O)OC(C)(C)C 584578031 CAURESXZACPLBQ-RYQLBKOJSA-N 315.457 4.925 0 40 DJAB O=C(/C=C/c1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 574522 XHESWVGSNWMABS-GQCTYLIASA-N 315.678 4.604 0 40 DJAB C[C@H](NC(=O)[C@H](c1ccccc1)C1CCCC1)c1ccccc1 1018270 RNOKLMGWSZNXNL-OXJNMPFZSA-N 307.437 4.838 0 40 DJAB CCOC(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12 1675003 LHMHOXPXPYQKKQ-UHFFFAOYSA-N 311.768 4.732 0 40 DJAB CCOc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 1752677 PLYZMNBDAIDIED-UHFFFAOYSA-N 324.302 4.748 0 40 DJAB CCCOc1ccc(NC(=O)c2cc3cc(C)ccc3[nH]2)cc1 4702667 OUVALDHXOHEJGF-UHFFFAOYSA-N 308.381 4.517 0 40 DJAB c1cnc2c(SC[C@H]3CCCN4CCCC[C@H]34)cccc2c1 5997866 AGHBXQNGLDCAHT-IAGOWNOFSA-N 312.482 4.591 0 40 DJAB biogenic CC(C)[C@H](C(=O)NCc1ccccc1F)c1ccc(Cl)cc1 6260683 XLXXYQZZPRIJTO-KRWDZBQOSA-N 319.807 4.535 0 40 DJAB CC(=O)c1ccccc1NC(=O)Nc1cccc2ccccc12 6262514 JJBPOURVDPGCOD-UHFFFAOYSA-N 304.349 4.686 0 40 DJAB Cc1ccc(NC(=O)c2ccc(COC(C)C)cc2)cc1Cl 8314581 MCBNOGHAWZECEC-UHFFFAOYSA-N 317.816 4.826 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1 8382849 QXBYAGLMAJIKFV-UHFFFAOYSA-N 323.436 4.859 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)cc1C 8478269 PDZCMBKEVPGPCF-LBPRGKRZSA-N 321.779 4.502 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(F)cc1 8723314 VFQJWHKOQXDAKZ-UHFFFAOYSA-N 309.340 4.630 0 40 DJAB Cc1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 15646872 UAMVHVDROLUIFX-MRXNPFEDSA-N 322.433 4.582 0 40 DJAB Oc1ccc(Br)cc1-c1nc2cc(F)ccc2s1 37206075 AGPRPKFBXFLVSH-UHFFFAOYSA-N 324.174 4.571 0 40 DJAB Cc1ccc(C)c([C@H](C)N[C@H](C)c2nnc(-c3ccccc3)o2)c1 40468538 PCUZXESFAKORAE-JKSUJKDBSA-N 321.424 4.765 0 40 DJAB Cc1c(C(=O)N2CCC[C@@H]2c2ccc[nH]2)sc2ccccc12 58217931 OJZCSBIJXKRWDW-OAHLLOKOSA-N 310.422 4.515 0 40 DJAB CC(C)c1nc(Cl)cc(-c2ccc(Br)cc2)n1 78401129 GXNOVASULPYRAF-UHFFFAOYSA-N 311.610 4.683 0 40 DJAB CC[C@@H](C(=O)c1cc(Br)ccc1F)c1ccccc1 168427607 CPZQNJZXLQVIPH-CYBMUJFWSA-N 321.189 4.965 0 40 DJAB CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(F)(F)F 219732785 SJXAPYFEPCMHIZ-UHFFFAOYSA-N 323.314 4.745 0 40 DJAB Cc1ccc(CCC(=O)c2cccc(Br)c2)cc1C 2517642 WXRQGLLSAAQUGZ-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB Cc1cc(O[C@H](C)C(=O)Nc2ccccc2F)cc(C)c1Cl 2761447 IQNCGZBIWAOPCF-GFCCVEGCSA-N 321.779 4.502 0 40 DJAB O=C(O)c1ccccc1C1c2ccccc2Oc2ccccc21 3953926 YGCDXTJHFGXNKJ-UHFFFAOYSA-N 302.329 4.671 0 40 DJAB in-vitro CC(=O)Nc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1 8321192 BUUSLDZJFVGHLT-RUDMXATFSA-N 312.756 4.610 0 40 DJAB Cn1c(SCc2ccc(-c3ccccc3)cc2)nnc1C1CC1 8328111 NQRUMEVTCFOIGF-UHFFFAOYSA-N 321.449 4.652 0 40 DJAB c1csc([C@H]2CCCN2c2ncnc3c2oc2ccccc23)c1 8392532 RJMHGLYQXSLTEJ-CYBMUJFWSA-N 321.405 4.779 0 40 DJAB C[C@@H]1Cc2cc(CNc3ccc(Cl)c(Cl)c3)ccc2O1 10299616 GEGSPHKFEZWEBZ-SNVBAGLBSA-N 308.208 4.929 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 10434266 HJOPINPROJTERN-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB Cc1nc2cc(NC(=O)Nc3cccc4ccccc34)ccc2o1 11005875 RJIIYCQMSCIRFP-UHFFFAOYSA-N 317.348 4.933 0 40 DJAB C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C)CC(=O)CC[C@]34C)[C@@H]1CCC2=O 13401503 BOLVXTPWFMQDIH-WKSOIMLMSA-N 302.458 4.557 0 40 DJAB biogenic Cc1ccc(F)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 15965278 SHRXHMJTWSUWIN-UHFFFAOYSA-N 301.405 4.679 0 40 DJAB Brc1cc(-c2ccccn2)cc(-c2ccccn2)c1 34598806 WYBQKTWLOQGECX-UHFFFAOYSA-N 311.182 4.573 0 40 DJAB CCCCOc1cccc(-c2nc(-c3ccc(OC)cc3)no2)c1 35672132 KOZUFIPFNSTPTD-UHFFFAOYSA-N 324.380 4.591 0 40 DJAB Cc1noc(C)c1CNc1ccccc1N(C)c1ccccc1 42110877 DEKDUDTZDHDXQG-UHFFFAOYSA-N 307.397 4.671 0 40 DJAB CC(=O)N(C)c1cccc(N[C@@H](C)c2cc3ccccc3o2)c1 97045706 BFAKUYKPPJNDSY-ZDUSSCGKSA-N 308.381 4.589 0 40 DJAB Cc1cccc2cc(C(=O)Nc3ccc(F)c(Cl)c3)oc12 226044025 XVUKQQDLDGKOJU-UHFFFAOYSA-N 303.720 4.786 0 40 DJAB c1ccc(CO[C@H]2C[C@@H](c3ccccc3)O[C@H]3CCC[C@H]23)cc1 257211957 CBFXHKMFJSJZQO-TUFLPTIASA-N 308.421 4.902 0 40 DJAB C[C@@H]1O[C@@H]2c3cccc(O)c3OC(C)(C)[C@H]2C[C@H]1c1ccccc1 257285164 PFXJPOJQNUDGOB-WITVHBPWSA-N 324.420 4.813 0 40 DJAB Cc1nc2ccc(NCc3cc(C)c4ncccc4c3)cc2o1 1560380389 FLSHQXCQPFJXJU-UHFFFAOYSA-N 303.365 4.605 0 40 DJAB CCOc1ccc2nc([C@H](C)Oc3cc(C)cc(C)c3)[nH]c2c1 1772765512 IBIVAQPZAVBKOA-AWEZNQCLSA-N 310.397 4.718 0 40 DJAB O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1 37776 BOSXHOFYMXHVPF-UHFFFAOYSA-N 314.816 4.583 0 40 DJAB CCOc1ccc(Br)cc1CNc1ccccc1C 479307 WTFWKVYGAVVRPT-UHFFFAOYSA-N 320.230 4.768 0 40 DJAB Cc1cc(Cl)ccc1Nc1ncnc2cc(Cl)ccc12 1387070 FKXOSMOPNSRSSV-UHFFFAOYSA-N 304.180 4.989 0 40 DJAB CC(C)(C)C1CCC(C(=O)NCc2cccc(Cl)c2)CC1 2642740 KEDROSTUGVZTQS-UHFFFAOYSA-N 307.865 4.809 0 40 DJAB COc1ccc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 5526972 KDUGPUZFEQCWPM-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB Cc1ccc(-n2c(-c3ccccc3)nc(=S)[nH]c2=S)cc1 5689456 FHYJRAZJUAOQFX-UHFFFAOYSA-N 311.435 4.635 0 40 DJAB Cc1ccc(CSc2cc3c(nn2)-c2ccccc2CC3)cc1 5814324 ICSFQCXYTACTTN-UHFFFAOYSA-N 318.445 4.843 0 40 DJAB c1ccc2c(c1)-c1ccccc1C2Nc1ccc2c(c1)OCCO2 7221896 MTNLWSVXYGFQAN-UHFFFAOYSA-N 315.372 4.640 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl 8041802 BDDLCETYJUFHLC-HNNXBMFYSA-N 324.207 4.790 0 40 DJAB CCOc1cc(CN[C@H](C)CC)ccc1OCc1ccccc1 8325985 PSIUKFXVSFQTRL-MRXNPFEDSA-N 313.441 4.552 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1nccc2cccc(Cl)c12 8581117 CNPYOSIWMDNAMU-CQSZACIVSA-N 319.880 4.811 0 40 DJAB CCCCCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21 13018315 KXALHLWBVCRUAM-UHFFFAOYSA-N 324.424 4.911 0 40 DJAB CC[C@H]1[C@H](C)[C@@H](Nc2ccccc2)c2ccccc2N1C(C)=O 13596875 OKVUYXINBKFLCD-ADLFWFRXSA-N 308.425 4.621 0 40 DJAB O=C(Nc1ccc(F)cc1)c1ccccc1COc1ccccc1 15629228 YNLUUMKWOBYYML-UHFFFAOYSA-N 321.351 4.657 0 40 DJAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1cccc(Cl)c1 16130553 HRAZTOKOHTYYEX-UHFFFAOYSA-N 323.845 4.573 0 40 DJAB C[C@H]1C[C@@H](C)CC2(C1)Nc1ccccc1C(=O)N2c1ccccc1 16608442 MCFXJQPYYSUTSK-GWTOYCKXSA-N 320.436 4.911 0 40 DJAB Cc1ccc([C@H](C)NC(=O)/C=C/c2ccccc2Cl)c(C)c1 22533315 OXVFFKSZMUYRMW-GDXASINISA-N 313.828 4.847 0 40 DJAB Cc1sc(Nc2ccccn2)nc1-c1ccc(Cl)cc1 23625474 LCIUZXSASQZSKE-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCCCCC1 26955021 IOKIUSJSWGHWJP-UHFFFAOYSA-N 320.392 4.511 0 40 DJAB O=C(/C=C/c1ccncc1)Nc1ccc(SC2CCCC2)cc1 32370554 ZWXGSRBTFXYITD-BJMVGYQFSA-N 324.449 4.768 0 40 DJAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1cccc(Cl)c1 38753258 JIHFWKODYXSWMR-ZDUSSCGKSA-N 317.816 4.869 0 40 DJAB CC[C@@H](Nc1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 72207693 XWHXTOBKFNBGEF-DOTOQJQBSA-N 318.461 4.524 0 40 DJAB Cc1cnc(CN[C@@H](c2ccccc2)c2cccc(Cl)c2)o1 95966859 ZXHAUDOIJOQARH-SFHVURJKSA-N 312.800 4.516 0 40 DJAB Cc1ccc(SCC(F)(F)F)c(NCc2ncc(C)o2)c1 95966867 FHOSYSAJHAPGHV-UHFFFAOYSA-N 316.348 4.558 0 40 DJAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2cccc3ccccc23)C1 100986144 IFGUNDHGPBSQBC-IERDGZPVSA-N 307.437 4.881 0 40 DJAB CC[C@H](NC(=O)c1cc(C)ccc1C)c1ccc(OC)c(C)c1 222837535 WKIYNYVJRBNAFZ-SFHVURJKSA-N 311.425 4.502 0 40 DJAB Cc1cccc([C@@H](NC(=O)NC2CCCCC2)c2ccccc2)c1 225757626 LNLIUQBYEIHZNN-FQEVSTJZSA-N 322.452 4.716 0 40 DJAB CCC[C@@H](C)[C@@H]1CCCN1Cc1c(C(=O)O)oc2ccccc12 568067146 NJVRIPCEBSKLTO-CJNGLKHVSA-N 315.413 4.532 0 40 DJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc2ccccc12 484768 BJCFKZPMXJQSNC-LJQANCHMSA-N 305.377 4.636 0 40 DJAB Cc1csc2nc(CSc3nc4ccccc4s3)cn12 503920 WGEBTFZLVNHBRK-UHFFFAOYSA-N 317.464 4.606 0 40 DJAB CC[C@@H]1CN(C(=O)Nc2ccc(C)cc2)c2cc(C)ccc2O1 1328855 NYLHMPRJAHCONY-MRXNPFEDSA-N 310.397 4.513 0 40 DJAB Cc1c(Br)cc(Br)cc1C(F)(F)F 2382400 ACIQEMYSAZVEKU-UHFFFAOYSA-N 317.930 4.539 0 40 DJAB biogenic O=C(CCc1ccccc1)Nc1ccccc1Cc1ccccc1 2647059 ZTDBTCCBVINAJF-UHFFFAOYSA-N 315.416 4.849 0 40 DJAB CCCCCCC(=O)Nc1nc2ccc(OCC)cc2s1 2751798 KCIKJVYNBCKTEA-UHFFFAOYSA-N 306.431 4.604 0 40 DJAB Cc1[nH]c2ccccc2c1C1=CCN(Cc2ccccc2)CC1 4203942 OAYPLJXZSDIZBJ-UHFFFAOYSA-N 302.421 4.766 0 40 DJAB CCc1cc2c(SCc3ccc(C)cc3)ncnc2s1 7779236 TUQJPMAIOCPHGE-UHFFFAOYSA-N 300.452 4.854 0 40 DJAB Cc1ccc(NC(=O)N2CCC[C@H]3CCCC[C@H]32)cc1Cl 8389372 TYZAOFPAHIZVGW-CZUORRHYSA-N 306.837 4.835 0 40 DJAB COc1ccc(Nc2ccc(NC(=O)c3occc3C)cc2)cc1 9157477 MMCKQUKQTRADSO-UHFFFAOYSA-N 322.364 4.593 0 40 DJAB CC[C@@H](C)[C@H](C(=O)Nc1cc(F)ccc1F)c1ccccc1 13007143 ZBFICRVIOYLUIW-PXAZEXFGSA-N 303.352 4.733 0 40 DJAB Cc1cc2occ(CC(=O)Nc3ccccc3Cl)c2cc1C 14373071 FDLIHQOAACTQND-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB CCCOc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 14835448 YILJMKBLCVLNPJ-UHFFFAOYSA-N 323.314 4.747 0 40 DJAB Cc1ccc(CCC(=O)Nc2cccc3cnccc23)cc1Cl 21219826 IWAMEBQKZRYEDM-UHFFFAOYSA-N 324.811 4.768 0 40 DJAB Cc1ccc(NC(=O)c2cc(Cl)sc2Cl)c(F)c1 22398125 OCEROVBMOULZHK-UHFFFAOYSA-N 304.173 4.755 0 40 DJAB CC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 27434220 VRRHHTISESGZFN-LELZANKISA-N 312.453 4.644 0 40 DJAB CCCn1c(=S)[nH]c2cc(-c3ccc(C)cc3)sc2c1=O 40478759 YKANTSPVNSAWNP-UHFFFAOYSA-N 316.451 4.506 0 40 DJAB Cc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1N 57352783 XFSUYOQKYSWUAB-UHFFFAOYSA-N 314.388 4.976 0 40 DJAB Clc1ccc(Oc2ncnc3ccsc23)c2ncccc12 58357923 MCDYMWWPKQDGSQ-UHFFFAOYSA-N 313.769 4.685 0 40 DJAB C[C@H](NC1CCC(C(F)(F)F)CC1)c1ccccc1N(C)C 93942098 TZOFYFSVUFMJTO-HSBZDZAISA-N 314.395 4.524 0 40 DJAB C[C@H](N[C@H]1CCSc2ccc(Cl)cc21)c1cncc(F)c1 95421078 OGYJXZRTULVSHY-BONVTDFDSA-N 322.836 4.762 0 40 DJAB O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1nc(-c2ccccc2)cs1 102855236 WYKZNYYIJWAXLB-BPLDGKMQSA-N 312.438 4.575 0 40 DJAB CCCOc1ccc(CNc2ccccc2)cc1Br 106964245 CDRULWXLGAZVGX-UHFFFAOYSA-N 320.230 4.850 0 40 DJAB Clc1c(-c2nnc(-c3cccnc3)o2)sc2ccccc12 422217 CZEKYNHEJMINLL-UHFFFAOYSA-N 313.769 4.667 0 40 DJAB COc1ccc(-c2csc([C@H]3CCO[C@@H](C(C)C)C3)n2)cc1 497136 FOQSLYIJGKDUCH-WMLDXEAASA-N 317.454 4.737 0 40 DJAB Cc1cccc(C)c1OCC(=O)Nc1ccc(Cl)cc1Cl 574427 XLCWWNKELGXHKT-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB FC(F)(F)c1cccc(Nc2nc(-c3ccccn3)cs2)c1 1421768 JFGHFYQWVHBVMX-UHFFFAOYSA-N 321.327 4.968 0 40 DJAB Cc1[nH]c2ccc(-c3ccccc3)cc2c1CC(=O)OC(C)C 1732225 AYFLMSMKWGRQSW-UHFFFAOYSA-N 307.393 4.637 0 40 DJAB COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1 2162205 VECJQPCZMNEKNR-UHFFFAOYSA-N 312.368 4.829 0 40 DJAB COc1ccccc1-c1noc(-c2ccccc2OC)c1Cl 2733586 IEFKSGOWMZOXGU-UHFFFAOYSA-N 315.756 4.679 0 40 DJAB O=C(CC1CCCC1)N[C@@H](c1ccc(F)cc1)c1cccs1 7737501 HAARWVVOJBAMBU-SFHVURJKSA-N 317.429 4.673 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3ccccc3F)n2)s1 9586591 WYDITMKFJSRLRK-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB COc1ccc(C)cc1NC(=O)C1(c2cccs2)CCCC1 12157514 YERIMZYQZFXJNE-UHFFFAOYSA-N 315.438 4.516 0 40 DJAB C/C=C/c1ccc(OCc2nc3cc(C)c(C)cc3[nH]2)c(OC)c1 21658821 VOXOQVHGAPHMLC-AATRIKPKSA-N 322.408 4.800 0 40 DJAB biogenic Cc1cccc(OCc2nc3cc(Cl)c(Cl)cc3[nH]2)c1 33327180 VSSMBKHBQAQJNK-UHFFFAOYSA-N 307.180 4.757 0 40 DJAB Cc1nc2ccc(C(=O)Nc3ccccc3C(C)C)cc2nc1C 36139418 ACWUNTXYSWFZIF-UHFFFAOYSA-N 319.408 4.622 0 40 DJAB O=C(Nc1cccc(Cl)c1SC(F)F)C1CCCC1 58329618 FOOBQFFZPFKZSH-UHFFFAOYSA-N 305.777 4.783 0 40 DJAB O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCC1 70707576 XRDQTYRFHUZYER-UHFFFAOYSA-N 311.450 4.605 0 40 DJAB Cc1cc(=S)[nH]cc1[C@@H]1CCCCN1C(=O)OC(C)(C)C 72218348 BROORAPQYPKBCT-ZDUSSCGKSA-N 308.447 4.515 0 40 DJAB CCCCN1CCCC[C@H]1c1cnc(N2CCCCC2)c(C)c1 72219185 VZHDDCMISYXPIT-IBGZPJMESA-N 315.505 4.707 0 40 DJAB CC[C@@H]1C(=O)[C@@H](CC)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 96902008 UWLZKFVZABBKHL-LWYYNNOASA-N 307.437 4.694 0 40 DJAB CC[C@@H](C(=O)c1cccc(OC(F)(F)F)c1)c1ccccc1 317805016 SJOINSBBRSZQPX-OAHLLOKOSA-N 308.299 4.962 0 40 DJAB CC(C)c1ccccc1NC(=O)c1ccc(Br)cc1 311436 NDXIDRDZUKKWBT-UHFFFAOYSA-N 318.214 4.825 0 40 DJAB CCN(CC)c1nc(SCc2ccccc2Cl)ncc1C 1681352 LBPLUGLHJMOSDT-UHFFFAOYSA-N 321.877 4.577 0 40 DJAB CCOC(=O)c1cc(-c2cccc(Cl)c2)nc2ccccc12 1713246 FCQDWLQXTRNUSB-UHFFFAOYSA-N 311.768 4.732 0 40 DJAB COc1ccccc1C=C1c2ccccc2C(=O)c2ccccc21 2162195 SWZMHJUFJLXEIX-UHFFFAOYSA-N 312.368 4.829 0 40 DJAB O=C(CCCN1CCCCC1)c1ccc2c(c1)Cc1ccccc1-2 4481416 OHPSURDOCWFWPM-UHFFFAOYSA-N 319.448 4.707 0 40 DJAB C[C@@H](O)c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 4666548 NJRMKDPZKRSLCM-OAHLLOKOSA-N 317.388 4.659 0 40 DJAB CC(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl 6774991 MNRBTDVYFKNVGT-UHFFFAOYSA-N 321.163 4.760 0 40 DJAB Cc1ccc(NC(=O)N(C)Cc2ccc(C(C)(C)C)cc2)cc1 6937089 XIMIFQZWYLEQPW-UHFFFAOYSA-N 310.441 4.956 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 8499154 SGFNCUMXCYHHMV-OAHLLOKOSA-N 324.207 4.790 0 40 DJAB CCOc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1OCC 12653925 PJOIWVPGOZRYOS-UHFFFAOYSA-N 324.380 4.509 0 40 DJAB Cc1cc(C)c(NC(=O)Cc2c[nH]c3ccccc23)c(Cl)c1 13003554 JLWTYFCFMMAKNI-UHFFFAOYSA-N 312.800 4.619 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1ccc(Cl)cc1F 15583869 BWRBTNUXULNYDJ-UHFFFAOYSA-N 305.780 4.856 0 40 DJAB CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1 33995966 FQEBOQLYHASAOY-UHFFFAOYSA-N 300.160 4.644 0 40 DJAB biogenic Cc1ccc(F)cc1NC(=O)c1c(Cl)c2ccccc2n1C 40143353 PDKBLTDJIJAUSM-UHFFFAOYSA-N 316.763 4.532 0 40 DJAB Clc1ccc2sc(Nc3nc4ccccc4o3)nc2c1 57352532 QHHOXVIDBPIXNL-UHFFFAOYSA-N 301.758 4.835 0 40 DJAB Cc1nc(CSc2ncc(C(F)(F)F)cc2Cl)cs1 72205563 DXMZCHVUDFPMRO-UHFFFAOYSA-N 324.780 4.811 0 40 DJAB CCN(CC)c1ccc2c(C)c(-c3ccccc3C)c(=O)oc2c1 79006771 CQMNDLMVDDCYHL-UHFFFAOYSA-N 321.420 4.923 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1F 95067871 YOGMNHQPUKVTIV-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB Cc1cc2nc(-c3c(F)c(F)c(F)c(F)c3F)oc2cc1C 226293923 BKECUYKVSGCIMO-UHFFFAOYSA-N 313.225 4.807 0 40 DJAB CC(=O)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 193687 GHTRLJPWZHXSEP-UHFFFAOYSA-N 310.378 4.561 0 40 DJAB COc1cccc2cc(-c3cc(=O)oc4c(C)cc(C)cc34)oc12 489710 NDOGUGXLSHSRIW-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic O=C(c1ccccc1)[C@@H](Sc1ccccn1)c1ccccc1 523520 PAYMAMGOURTVBL-IBGZPJMESA-N 305.402 4.798 0 40 DJAB Cc1ccc(-c2csc(NC(=O)C3CCCC3)n2)cc1C 3554235 XCVNLRDJTBNBAF-UHFFFAOYSA-N 300.427 4.556 0 40 DJAB Cc1cccc2c(C(=O)O)cc(-c3cc4ccccc4o3)nc12 4652215 JCHIMCJUSOFGKU-UHFFFAOYSA-N 303.317 4.655 0 40 DJAB CCn1cc(NC(=O)Nc2ccc(F)cc2F)c2ccccc21 5266167 KLHCPDCMSJXIAR-UHFFFAOYSA-N 315.323 4.583 0 40 DJAB C[C@H]1CCCC[C@H]1NC(=O)C(c1ccccc1)c1ccccc1 6183690 RMZNOEVUDYPOSF-QFBILLFUSA-N 307.437 4.513 0 40 DJAB O=C(N/C=C/C=C\Sc1ccccc1)OCc1ccccc1 8655197 YXBVZGCWJHVOEN-GUZOQHLSSA-N 311.406 4.733 0 40 DJAB O=C(Nc1nc(-c2ccccc2Cl)cs1)[C@@H]1CC=CCC1 8728051 LXIXMBYGUXHOGM-LLVKDONJSA-N 318.829 4.758 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 10336487 RBMPMVYQRXPITH-UHFFFAOYSA-N 307.315 4.585 0 40 DJAB Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(Cl)cc1C)C2 11327543 XHMVWWCQDAMYEY-INIZCTEOSA-N 317.841 4.612 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)NC1(c2ccccc2)CCC1 40158662 LZDVSYQOEUFRDG-UHFFFAOYSA-N 314.816 4.849 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)nc2)c(C)c1 48290771 GWJJRQBAYMRCTK-UHFFFAOYSA-N 318.376 4.743 0 40 DJAB CC(C)c1cc(C(=O)N(C)c2ccccc2-c2ccccc2)on1 70807105 FBRRFZHAIHDPKJ-UHFFFAOYSA-N 320.392 4.742 0 40 DJAB C[C@@H](c1ccccc1F)[S@](=O)Cc1ccc(Cl)s1 78556138 UBVYZQFRQAOGFT-YYSFKGJASA-N 302.823 4.551 0 40 DJAB CC(C)[C@@H](C)S(=O)(=O)[C@H](C)c1ccc(Cl)cc1Cl 78843888 GWENGDZNDKBFID-NXEZZACHSA-N 309.258 4.514 0 40 DJAB CCOc1ccc2nc(Sc3ccc(C)cc3)c(C=O)cc2c1 89261575 MYNPFKUEEKKCMQ-UHFFFAOYSA-N 323.417 4.906 0 40 DJAB CC[C@@H](C)Oc1c(C)cc(CNC(=O)OC(C)(C)C)cc1C 95095332 CHDQWTBVYTXIMO-CQSZACIVSA-N 307.434 4.505 0 40 DJAB O[C@H](c1ccc(F)cc1Br)C1CCCCCC1 95731387 KAZSTFPZHSTIEW-AWEZNQCLSA-N 301.199 4.592 0 40 DJAB c1ccc2c(c1)CCC[C@H]2c1noc(-c2cccc3cc[nH]c23)n1 96009107 FUPBUJYLYPWEGQ-MRXNPFEDSA-N 315.376 4.686 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2cccc(Cl)c2)C1 100984400 PQYRTUGZDFPFJN-WMLDXEAASA-N 306.837 4.773 0 40 DJAB CC[C@@H](NC(=O)CCc1ccccc1F)c1ccc(C)cc1C 225434986 OXKAQLPZXMYTSE-LJQANCHMSA-N 313.416 4.643 0 40 DJAB CCCCOc1ccc(NC(=O)[C@@](C)(CCC)OCC)cc1C 225694044 AVCSIPQNXLWODA-LJQANCHMSA-N 321.461 4.708 0 40 DJAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1cc(C)ccc1C 225854585 YRBXRIQUHXNTQM-SFHVURJKSA-N 323.436 4.644 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 408587636 SPZYTEMQHQRKSI-UHFFFAOYSA-N 307.752 4.520 0 40 DJAB CCn1c(SC(=O)c2ccc(Cl)cc2)nc2ccccc21 408692492 NQLACFQPODGXSG-UHFFFAOYSA-N 316.813 4.642 0 40 DJAB Cc1ccc2[nH]c(SCc3c(F)cccc3Cl)nc2c1 512928 YVQPSAMFVQNDMF-UHFFFAOYSA-N 306.793 4.956 0 40 DJAB Cc1cccc(NC(=O)CSCc2c(F)cccc2Cl)c1 582128 LJTGQDWRJLAELM-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB Cc1cccc(C)c1OCC(=O)Nc1cccc(Cl)c1Cl 1001851 UWVMSFGUIQMKOB-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CC1=C(C(=O)O)[C@@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O1 3058476 FURAOIUBEMAMNE-SJORKVTESA-N 314.768 4.554 0 40 DJAB c1ccc2sc(CSc3ncnc4ccccc34)nc2c1 3246392 SIHALXNBTICEMM-UHFFFAOYSA-N 309.419 4.532 0 40 DJAB Cc1sc2ncnc(N[C@H]3CCCc4ccccc43)c2c1C 3446213 OREDCCIZMDELGG-HNNXBMFYSA-N 309.438 4.798 0 40 DJAB CO[C@H]1CCCC[C@H]1N[C@@H](Cc1ccccc1)c1ccccc1 4030994 XGRXZYRAXFHXCA-HKBOAZHASA-N 309.453 4.518 0 40 DJAB CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 4294149 LTQYSJYADBBCMK-VMPITWQZSA-N 311.164 4.830 0 40 DJAB Cc1ccc(C)c2sc(NC(=O)c3cccc(Cl)c3)nc12 4330802 JYLDXRVRGKCJGO-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl 6244214 ZVRKRMYJZKNVCO-UHFFFAOYSA-N 303.774 4.594 0 40 DJAB CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)Nc2ccccc21 6667035 IDLLPNGJRDBQAW-INIZCTEOSA-N 324.424 4.985 0 40 DJAB Cc1cc(C)c2c(CC(=O)Nc3ccc(Cl)cc3)coc2c1 6809771 SJZZGFCCTZEGSG-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB Cc1nc2ccccc2nc1CNc1ccc(Cl)cc1Cl 16265249 SMQQUGKMAMTYLO-UHFFFAOYSA-N 318.207 4.857 0 40 DJAB CCCCNC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 22990794 AAGDISROMUMERE-UHFFFAOYSA-N 320.392 4.539 0 40 DJAB O=C(/C=C/c1cccc2cccnc12)Nc1ccc(Cl)cc1 23042615 HHBJOYGFQJKMIP-IZZDOVSWSA-N 308.768 4.540 0 40 DJAB O=C(Cc1ccccc1)c1ccc(Br)cc1Cl 38127071 ABDXYEGMMWBYER-UHFFFAOYSA-N 309.590 4.528 0 40 DJAB COC(=O)c1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 41127487 KLTOHGWRHXDPEB-UHFFFAOYSA-N 322.147 4.588 0 40 DJAB C[C@H]1C[C@@H](C)CN(c2ccc(Br)cc2Cl)C1 95915829 ABFAMONBYHKXQW-AOOOYVTPSA-N 302.643 4.585 0 40 DJAB Cc1ccc([C@H](C)NC(=O)CCc2ccc(Cl)cc2)c(C)c1 225306404 JQLCMINTDVILCS-HNNXBMFYSA-N 315.844 4.767 0 40 DJAB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCCC)cc1 225621769 WMEURGHQAQXANY-LJQANCHMSA-N 321.461 4.789 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccccc1F 81325 KAWZLZUCDCNOHH-SOFGYWHQSA-N 310.155 4.784 0 40 DJAB CCOc1ccc(-c2cn(-c3ccccc3F)c(=S)[nH]2)cc1 424435 JTQPJWHCWDYFHE-UHFFFAOYSA-N 314.385 4.740 0 40 DJAB CCCC[C@@H](CC)CO[C@@H](C)OCc1cccc(OC)c1OC 1649323 ZZGKAHQQYQUQRC-HZPDHXFCSA-N 324.461 4.799 0 40 DJAB CCCCc1ccc(NC(=O)CSc2nc(C)cs2)cc1 2625996 GWXOWXGRULPVEU-UHFFFAOYSA-N 320.483 4.525 0 40 DJAB Cc1nc(-c2ccc3ccccc3n2)cn1Cc1ccc(F)cc1 4002659 OKOIUFUZPJDVFJ-UHFFFAOYSA-N 317.367 4.594 0 40 DJAB Cc1ccccc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 4194592 WHMBSFDZWUXTRW-WYMLVPIESA-N 303.361 4.907 0 40 DJAB CC(C)(C)c1ccc(/C=C/C(=O)N2CCCc3ccccc32)cc1 5903353 YIVUWVVMIDHKAU-NTCAYCPXSA-N 319.448 4.977 0 40 DJAB Cc1ccc(C)c(C(=O)Nc2nc(-c3cccs3)cs2)c1 6203483 CQMBSEFDSIEXJT-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB CCOc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1 6340917 HXWGAVWUDBFUCI-UHFFFAOYSA-N 322.408 4.528 0 40 DJAB Cc1ccccc1Nc1nnc(SCc2ccccc2)s1 6788203 HTMNIQBRPJRUOI-UHFFFAOYSA-N 313.451 4.882 0 40 DJAB CCc1c(C)sc2[nH]c(-c3ccc(OC)cc3)nc(=S)c12 13534233 ACAMYVXIMRJLSU-UHFFFAOYSA-N 316.451 4.900 0 40 DJAB Cc1cccc(CSCC(=O)Nc2cccc(Cl)c2C)c1 14494576 SRSABMHBXFOQQV-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB Cc1cc(C(=O)N[C@@H]2CCSc3ccc(Cl)cc32)c(C)o1 16299524 BTMIRBCANPPDJK-CQSZACIVSA-N 321.829 4.517 0 40 DJAB CCCCCCSCC(=O)c1ccc(Br)cc1 16638363 GLUXKFZPELFPJY-UHFFFAOYSA-N 315.276 4.945 0 40 DJAB O=C(Nc1ccc(Cl)cc1)Nc1ccc(OC(F)F)cc1 26441852 BHFZZKMQZUXODQ-UHFFFAOYSA-N 312.703 4.585 0 40 DJAB CC[C@H](NC(=O)Nc1ccccc1)c1ccccc1OC(F)F 40088370 KBSALYPKMNLGAE-AWEZNQCLSA-N 320.339 4.561 0 40 DJAB CC[C@@H](C)NCC[C@@H](c1ccccc1)c1ccc(C)c(C)c1O 51330931 DHGAGDUMVANCKL-APWZRJJASA-N 311.469 4.919 0 40 DJAB COC(=O)C1=C(Nc2ccccc2)C=C(C)C[C@H]1c1ccccc1 66088906 OCIFLBMJXPNORW-SFHVURJKSA-N 319.404 4.659 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(Cl)ccc2F)c(F)c1 71326103 WAKXWXBTEYHLKP-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CN(C)c1c(Cl)cccc1NCc1cccc2cccnc12 95350775 CRNVDLXXAGDCCS-UHFFFAOYSA-N 311.816 4.566 0 40 DJAB Cc1cnc([C@H](N[C@H](C)c2ccc3ccccc3n2)C2CC2)s1 95423351 SKIIBWGHWYLFPX-FZKQIMNGSA-N 323.465 4.802 0 40 DJAB Cc1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1C 98072823 YKZSRYFTUGLRDS-UHFFFAOYSA-N 308.303 4.966 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)C1 100650978 ZZXYJYCEOKXSBN-HRQSHJORSA-N 318.549 4.745 0 40 DJAB C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)[C@H]1C[C@H]2CC[C@H]1C2 108924859 GXCAMZXYEMWFRO-FMJBTGOMSA-N 315.501 4.534 0 40 DJAB CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1C 224720585 TUKUXUIPDAPVIZ-UHFFFAOYSA-N 305.377 4.799 0 40 DJAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)C(C)C)c1 225742416 FFZMHRRRMBWOOU-UHFFFAOYSA-N 319.788 4.735 0 40 DJAB FC(F)(F)c1cccc(Cc2ccc([C@H]3CCCCN3)cn2)c1 257280008 OJBZZEJTYCHPMS-QGZVFWFLSA-N 320.358 4.506 0 40 DJAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C)ccc12 76702 FTIWBFXODGEJJV-UHFFFAOYSA-N 322.404 4.788 0 40 DJAB Cc1cc2c(cc1C)CN(c1ccc(Br)cc1)C2 298663 WCEJYTQCGOCZCX-UHFFFAOYSA-N 302.215 4.586 0 40 DJAB Cc1ccc2nc(-c3ccccc3)nc(N3CCCCC3)c2c1 509416 PDJXXLPCFSPZOV-UHFFFAOYSA-N 303.409 4.596 0 40 DJAB Cc1ccc2oc(=O)cc(-c3oc4ccc(F)cc4c3C)c2c1 534532 OABZMAICLUUOTD-UHFFFAOYSA-N 308.308 4.962 0 40 DJAB CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)c1ccccc1 1516950 AFHVHPLKUVOZQH-ZDUSSCGKSA-N 307.315 4.838 0 40 DJAB O=C(CSC1CCCCC1)c1ccc(OC(F)F)cc1 3264767 DFTQKDGJBZWCTO-UHFFFAOYSA-N 300.370 4.537 0 40 DJAB CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O 4727003 XZWUJWRGRUQXOC-UHFFFAOYSA-N 312.450 4.691 0 40 DJAB CSc1ccc(C(=O)Nc2nc3c(C)cccc3s2)cc1 5222718 YPEFUERJQDBOGQ-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB c1ccc(-c2nnc(SC[C@H]3CCCO3)c3ccccc23)cc1 7150853 ZLOZQUUFFIBMSB-OAHLLOKOSA-N 322.433 4.568 0 40 DJAB S=C1Nc2cnc3ccccc3c2S[C@H]1c1ccccc1 8652006 MKPMXLAYKDWWLV-HNNXBMFYSA-N 308.431 4.821 0 40 DJAB CC1=CC(C)(C)N(C(=O)c2ccco2)c2cc3c(cc21)CCC3 9938150 FGIGHGBACQTRIM-UHFFFAOYSA-N 307.393 4.611 0 40 DJAB C[C@@H](NC(=O)CCc1ccccc1)c1cccc2ccccc12 12935754 SVBFLEWKSIQHKW-MRXNPFEDSA-N 303.405 4.650 0 40 DJAB CCc1ccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1 13708966 LWHBFOIWZGVPJT-HNNXBMFYSA-N 319.404 4.808 0 40 DJAB Cc1cccc(NC(=O)N[C@@H](c2cccs2)C(C)C)c1C 40023990 WTBUULTXBFVJBU-MRXNPFEDSA-N 302.443 4.884 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)cc1C 64982231 XTVIQOOWSCRBQF-CQSZACIVSA-N 317.816 4.671 0 40 DJAB CCc1ccc(NC(=O)/C=C/c2cc3cc(OC)ccc3o2)cc1 67339837 SKDKDEFRYUEOQZ-PKNBQFBNSA-N 321.376 4.656 0 40 DJAB C[C@@H](N[C@H](CCCO)c1ccccc1)c1cc2ccccc2o1 95968369 KZJVIKMLZDLTAL-CRAIPNDOSA-N 309.409 4.597 0 40 DJAB CCc1ccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1 225559939 TZGIAACYPPFLIC-OAHLLOKOSA-N 323.436 4.534 0 40 DJAB CC[C@H](C)Oc1c(C)cc(NC(=O)C2(C)CCCC2)cc1C 225598352 RTISXSPTABHSHB-HNNXBMFYSA-N 303.446 5.000 0 40 DJAB Cc1cc(C(=O)CCCCBr)cc(C)c1Cl 382702502 PSGCFAVBVITQFI-UHFFFAOYSA-N 303.627 4.705 0 40 DJAB Cc1ccc2nc(-c3ccc(N(C)C)cc3)c(NC(C)(C)C)n2c1 412136 ONKXLTFEVOQWKJ-UHFFFAOYSA-N 322.456 4.586 0 40 DJAB COc1ccc(-c2nc3cc(C)ccn3c2NC2CCCC2)cc1 417897 NIASPXIUJXDLBO-UHFFFAOYSA-N 321.424 4.673 0 40 DJAB CCN(CC)CCOc1ccc(Cl)cc1Cc1ccccc1 1700051 RJZWJIWAMCQHQJ-UHFFFAOYSA-N 317.860 4.651 0 40 DJAB Cc1ccc(-c2noc([C@@H](C)Oc3cccc(Cl)c3)n2)cc1 4597829 JEINACDWKYXWGM-GFCCVEGCSA-N 314.772 4.838 0 40 DJAB CCc1cc(CC)c(/N=c2\ssnc2Cl)c(CC)c1 4686007 XTFSYVDXZBUFJG-PEZBUJJGSA-N 312.891 4.778 0 40 DJAB Cc1cc(NC(=O)c2cccc(C)c2C)ccc1Br 5678981 UIHMKAHZESCJDY-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Cc1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)c(O)c1 6454101 ZGZJTGJOTXGXCN-UHFFFAOYSA-N 319.360 4.745 0 40 DJAB Cc1cc2c(cc1C)[C@H](c1ccccc1OCC(C)C)CC(=O)N2 6820187 CCWICMKBBFEPCP-KRWDZBQOSA-N 323.436 4.812 0 40 DJAB CCN(CC)C(=O)N1c2ccccc2C[C@@H](OC)c2ccccc21 6937694 ZZCNZSPQPSBPQR-LJQANCHMSA-N 324.424 4.530 0 40 DJAB Cc1ccc(-c2n[nH]c(S[C@H](C)c3ccc(F)cc3)n2)cc1 7191783 MEKBWRWZWCREQN-GFCCVEGCSA-N 313.401 4.773 0 40 DJAB COc1ccc(-c2nc(-c3ccc(OC)c(F)c3)cs2)cc1 7274136 DOASOWYQNRGFHU-UHFFFAOYSA-N 315.369 4.633 0 40 DJAB CCC[C@@H](O)c1nc2ccccc2n1CCCc1ccccc1 11692504 ZUJFKRYPAGPSLO-LJQANCHMSA-N 308.425 4.503 0 40 DJAB Cc1cccc(-c2nc(C)c(C(=O)Nc3ccccc3)s2)c1 12801574 HUNGBXRXBWLONA-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CN(C(=O)c1ccccc1CCc1ccccc1)C1CCCCC1 20109116 BDTBGSHLYGZYTF-UHFFFAOYSA-N 321.464 4.877 0 40 DJAB Cc1ccccc1CN1CCC[C@H](c2nc3ccccc3o2)C1 29828203 FRUAPJDRGWPPIT-KRWDZBQOSA-N 306.409 4.516 0 40 DJAB CC1(C)C[C@H](NCC[C@](C)(Cc2ccccc2)C2CC2)CCO1 32095907 HLHVWYKNEDQMAG-TZIWHRDSSA-N 315.501 4.583 0 40 DJAB Clc1ccc(Br)cc1-c1nc2ccccc2[nH]1 37288171 KKUFAHLKWKYFTH-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB C[C@@H]1CCN(C(=O)[C@H]2CC=CCC2)c2cc(Cl)ccc2S1 48343617 MCXGBEOWCIZLSV-OLZOCXBDSA-N 321.873 4.914 0 40 DJAB COc1cc(CNc2ccc(C)c(C)c2)ccc1OC(F)F 96969153 OPVFVGYUBJIEJS-UHFFFAOYSA-N 307.340 4.526 0 40 DJAB CC(=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 118924867 BICCYRDZEHMIOB-YRWKUUEZSA-N 318.501 4.595 0 40 DJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCC2=CCCCC2)c1 225098252 LLAKGBVUCGGCNZ-INIZCTEOSA-N 315.457 4.502 0 40 DJAB Cc1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1 225168296 ADOMZAWQGGDRCV-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB CCCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCC)c(C)c1 225735699 BMZMRDVMQNTNGW-LJQANCHMSA-N 321.461 4.564 0 40 DJAB O=C(Nc1ccccc1)c1ccc(-c2ccc(F)c(Cl)c2)o1 408616939 ATOVNFYOBSAZDQ-UHFFFAOYSA-N 315.731 4.991 0 40 DJAB C[C@@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1cscn1 537394556 NGQPJKKFDZYUCR-CYBMUJFWSA-N 320.421 4.631 0 40 DJAB Cc1ccc2nc(-c3ccc(N)cc3)nc(-c3ccccc3)c2c1 341330 SKVSCRNWOQPBAZ-UHFFFAOYSA-N 311.388 4.854 0 40 DJAB O=C(NCC1CCCCC1)c1sc2ccccc2c1Cl 2644434 SZRWEVKLGILIKD-UHFFFAOYSA-N 307.846 4.865 0 40 DJAB O=C(NCc1ccccc1)/C(=C/c1ccccc1)c1ccccc1 2743910 XELPPRYABXLWBO-LTGZKZEYSA-N 313.400 4.544 0 40 DJAB O=[P@@]1(c2ccccc2)Oc2ccccc2NC12CCCCC2 4052039 BDYUDUPCGLPZEB-QFIPXVFZSA-N 313.337 4.755 0 40 DJAB CN(C(=O)c1ccccc1Oc1ccccc1)c1ccccc1 5668583 DKEABKGNMMGDBN-UHFFFAOYSA-N 303.361 4.756 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1C 8041142 RECOJERNPDMKIU-INIZCTEOSA-N 319.404 4.863 0 40 DJAB Cc1ccc(-c2nnc([C@@H](C)N(C)Cc3ccccc3C)o2)cc1 8325299 JTOPHLUTGSKKFP-MRXNPFEDSA-N 321.424 4.546 0 40 DJAB C[C@H](NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1 13791858 YWQXKPBBVCDTFF-NSHDSACASA-N 324.371 4.753 0 40 DJAB CCOc1ccc2[nH]c(COc3ccc(C(C)C)cc3)nc2c1 16903856 APDLGKNDDXIWRW-UHFFFAOYSA-N 310.397 4.664 0 40 DJAB CCCCCC(=O)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 20158353 FRPJLTOOLCPLPW-UHFFFAOYSA-N 324.380 4.719 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccccc1C(C)C 20454142 OIXMTEMXFYQAOX-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB Cc1ccc(S[C@H](C)C(=O)N[C@@H](C)c2ccc(C)cc2)cc1 22526710 ILVCGOOPZTWQBM-JKSUJKDBSA-N 313.466 4.661 0 40 DJAB Clc1ccc2cc(CN3CCCCC3)c3c(c2c1)COC3 26505179 XGRYNOBUMHESFZ-UHFFFAOYSA-N 301.817 4.509 0 40 DJAB C[C@@H]1CCc2c(C(=O)N3CC[C@H]4CCCC[C@@H]4C3)csc2C1 32837363 HMVOQHXAXGPZBV-RBSFLKMASA-N 317.498 4.525 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1cc2cc(F)ccc2[nH]1 40062040 FRCUFSVURJFYFX-UHFFFAOYSA-N 302.736 4.521 0 40 DJAB Clc1ccc(OCC[C@@H]2CCCCN2)c(-c2ccccc2)c1 42771173 IUGYXXHIVISMFO-KRWDZBQOSA-N 315.844 4.918 0 40 DJAB CCCCCOc1ccc(C(=O)CCCCCCC(=O)O)cc1 43214139 HURMEWYVOGIFRK-UHFFFAOYSA-N 320.429 4.864 0 40 DJAB CC(C)Sc1ccc([C@H]2CCCN2C(=O)OC(C)(C)C)cn1 72217479 LCWWOROGVDVXLM-CQSZACIVSA-N 322.474 4.654 0 40 DJAB CC[C@H](C)C(=O)c1ccc(Br)cc1C(F)(F)F 93187731 DWLPFDPWKZYQAC-ZETCQYMHSA-N 309.125 4.697 0 40 DJAB C[C@@H]1CCCC[C@H]1OCC(=O)Nc1cccc(Cl)c1Cl 95396271 FWUWCRDCCKOVLC-ZWNOBZJWSA-N 316.228 4.527 0 40 DJAB Fc1ccc2c(c1)[C@@H](Nc1cccc(N3CCCCC3)c1)CC2 97011519 OJGSYQVDDRUROD-FQEVSTJZSA-N 310.416 4.915 0 40 DJAB Cc1cc(Br)c2[nH]c(-c3ccccc3C)nc2c1 216911451 KWUOWUBMCRNMQT-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB CCC[C@H](C(=O)OC)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223219401 GFOMOMHXHVTHTQ-BLLLJJGKSA-N 323.864 4.774 0 40 DJAB CCc1c(C(=O)Nc2cnccc2C)oc2cc(C)c(C)cc12 526052211 FSJPXFZVDHDOGX-UHFFFAOYSA-N 308.381 4.568 0 40 DJAB Cc1c(C(=O)C(Cl)(Cl)Cl)cccc1C(F)(F)F 575361147 RTQVPNGCSKOPTF-UHFFFAOYSA-N 305.510 4.567 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(O)cc1 363028 AVRPKWLMPHOADA-UHFFFAOYSA-N 317.388 4.553 0 40 DJAB Cc1c([C@@H]2[C@H](CCN)C2(C)C)c2ccc3ccccc3c2n1C 2450747 QURQMAIZWUYVAP-HKUYNNGSSA-N 306.453 4.728 0 40 DJAB O=C(CCc1cccc(Br)c1)c1cccc(Cl)c1 2516709 KOSQOFFRKDXHJQ-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB COc1ccccc1N[C@H](C)CC(=O)[C@H]1[C@H](C)C=CCC1(C)C 3999258 NWPFUGLRWBMGIL-SPYBWZPUSA-N 315.457 4.693 0 40 DJAB biogenic Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc3ccccc3c2)c1 8040915 JAEDJELXYOOILD-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1cc(Cl)ccc1C 14002531 ZNTNTPAVXVDHAU-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB CC(C)C[C@]1(C)Nc2ccccc2C(=O)N1C1CCCCC1 20636640 YBLZEUXFFRKARH-LJQANCHMSA-N 300.446 4.649 0 40 DJAB CC(C)C[C@@H]1CCCN(C(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)C1 79104745 NKUGDFKQHFZHIK-KKUMJFAQSA-N 319.411 4.640 0 40 DJAB OCc1c(OCc2ccc(F)cc2Cl)ccc2ccccc12 95095021 ZCJQCFUUAMTQAV-UHFFFAOYSA-N 316.759 4.704 0 40 DJAB CCc1ccc(CC(=O)N[C@H](CC)c2ccc(C)cc2C)cc1 225262615 VHTQIXIQVIGSEK-HXUWFJFHSA-N 309.453 4.676 0 40 DJAB CC[C@@H](NC(=S)Nc1ccccc1F)c1ccc(C)c(C)c1 225710195 LGIWLWDHQCUZSI-MRXNPFEDSA-N 316.445 4.880 0 40 DJAB Cc1cccc(C(=O)OC(c2ccccc2)c2ccccc2)c1O 409180523 YZDLARHIKOTQJP-UHFFFAOYSA-N 318.372 4.647 0 40 DJAB CC(C)[C@@H]1C[C@@H](Nc2ccnc3cc(Cl)ccc23)CCO1 538938716 HXDSULIIKSAUIH-GUYCJALGSA-N 304.821 4.504 0 40 DJAB O=C(Cc1cccs1)c1ccc(C(F)(F)F)cc1Cl 575361601 VZMVSNRMYLRNMW-UHFFFAOYSA-N 304.720 4.846 0 40 DJAB Fc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1Cl 40870 AWHOZNZKIQAJCD-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB Cc1ccc(C)c(NC(=O)COc2cc(Cl)ccc2Cl)c1 130365 HILHVXYTLYZFCO-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB COc1ccc(CCCC(=O)Nc2c(C)cccc2C)c(C)c1 1014021 GBDKTDPAYAMXKG-UHFFFAOYSA-N 311.425 4.582 0 40 DJAB c1ccc2cc(-c3nnnn3-c3ccc4ccccc4c3)ccc2c1 1661377 UHAFZCOMIRZXPU-UHFFFAOYSA-N 322.371 4.636 0 40 DJAB O=C(CCc1ccc(Br)cc1)c1ccc(Cl)cc1 2516762 OJFLWIBVHSFHAX-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB Fc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 4137773 YFCBVEJNGYSWNZ-UHFFFAOYSA-N 319.361 4.928 0 40 DJAB CC1=C(C)[C@H](c2cn(C)c3ccccc23)N(C2CCCCC2)C1=O 4747639 PKCMAEBJKUJFSS-HXUWFJFHSA-N 322.452 4.731 0 40 DJAB O=C(C[C@@H](NCc1ccccc1)c1ccccc1)c1ccccc1 6580075 CMEWSOAICFSPKX-OAQYLSRUSA-N 315.416 4.791 0 40 DJAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCCCC1 7989382 SCHOEVWYIKTITP-UHFFFAOYSA-N 316.489 4.748 0 40 DJAB O=C(c1cc2cc(Cl)ccc2o1)N1CC[C@@H]2CCCC[C@@H]2C1 8095560 LUCUBPCGBDGKJD-QWHCGFSZSA-N 317.816 4.739 0 40 DJAB Cc1c(C(=O)c2ccccc2)oc2ccc(NC(=O)C(C)C)cc12 8991431 DDRVXMNDXWEYPA-UHFFFAOYSA-N 321.376 4.567 0 40 DJAB CC(C)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1 10435334 LFUUNTKBLRLJBZ-UHFFFAOYSA-N 322.496 4.564 0 40 DJAB CCc1ccccc1NC(=S)N[C@H](C)c1ccc(C)c(C)c1 13930845 MCGVLSZUDVMAGG-OAHLLOKOSA-N 312.482 4.913 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(Cl)cc1C 20108127 HEKKCGHFKJLCGT-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB Cc1ccc([C@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1 20452297 PAMOKQYWLCZNIC-OAQYLSRUSA-N 315.416 4.823 0 40 DJAB C/C(=C/CO)CC[C@@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 31155312 LEOHDQKUMQKLMP-ADSOYNLJSA-N 308.506 4.699 0 40 DJAB biogenic,in-vitro Cc1ccc(-c2nc(CSc3cc(F)ccc3F)no2)cc1 40051663 ACVNWXQIRPWOGY-UHFFFAOYSA-N 318.348 4.616 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)c1cc(F)c(F)c(F)c1 43210258 HCTWWAJWRUKGIB-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB O=C(/C=C/c1ccccc1)Nc1ccc2[nH]c3ccccc3c2c1 44781945 WJOPTKFBDPGGOV-JLHYYAGUSA-N 312.372 4.973 0 40 DJAB COCc1ccccc1NC(=O)N1CCC[C@H]1c1ccccc1C 48078663 PGOIXLQBGYLGTH-IBGZPJMESA-N 324.424 4.510 0 40 DJAB O[C@H](c1ccccc1Br)c1cccc2ccccc12 55203410 SGTCVWRCSZRIQN-KRWDZBQOSA-N 313.194 4.684 0 40 DJAB Cc1csc(N(C(=O)[C@@H]2C[C@@H]2c2ccco2)c2ccccc2)n1 58202865 VZACLCGCPBLUHB-LSDHHAIUSA-N 324.405 4.513 0 40 DJAB C[C@H](NC(=O)c1cc(C(C)(C)C)on1)c1cccc2ccccc12 72296575 SXMWCCIDSGPPHB-ZDUSSCGKSA-N 322.408 4.616 0 40 DJAB CC(C)c1ccc(C(=O)NCc2ccc(F)c(Cl)c2)cc1 72331646 PHQGINZGPNTMNO-UHFFFAOYSA-N 305.780 4.533 0 40 DJAB COc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1O 76273800 HVEAEGBJILMAAZ-UHFFFAOYSA-N 312.196 4.628 0 40 DJAB c1ccc([C@]23N=N[C@](c4ccccc4)([C@H]4CC[C@@H]42)[C@H]2C[C@@H]23)cc1 101043458 FWXPESVBGZKFCH-HXIANDDZSA-N 300.405 4.919 0 40 DJAB COc1cccc(-c2nc(S)c(-c3ccc(Cl)cc3)[nH]2)c1 101426764 CTXHXAVGIPJEGU-UHFFFAOYSA-N 316.813 4.694 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@H]2C[C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 102804933 SANYBHKIPWUEOR-BEYFPYIESA-N 316.485 4.659 0 40 DJAB Cc1ccc(C)c(C(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)c1 224925497 ZYWOXXXZAWAIHI-SFHVURJKSA-N 323.436 4.644 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2ccccc2[C@H](C)CC1(C)C 260613233 FBBBPQFFZOUNCO-RHSMWYFYSA-N 303.446 4.511 0 40 DJAB Cc1cc(/C=C/[N+](=O)[O-])c(-c2ccccc2)n1-c1ccccc1 408789933 OSICURWIVKLCAQ-OUKQBFOZSA-N 304.349 4.700 0 40 DJAB Cc1ccccc1NC(=O)NCc1ccc(-c2ccsc2)o1 575611046 TXMVXYRPCJHPJC-UHFFFAOYSA-N 312.394 4.638 0 40 DJAB Cc1csc(-c2cccc(NCCCc3cnccc3C)c2)n1 581337189 YKFYFWOXIXPRBO-UHFFFAOYSA-N 323.465 4.867 0 40 DJAB CCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 175345 MSPWUVUNIQQBKE-UHFFFAOYSA-N 308.406 4.826 0 40 DJAB CCc1nc2ccccc2c(C(=O)Nc2ccccc2C)c1C 411447 ABOBKKYBDHNRIR-UHFFFAOYSA-N 304.393 4.666 0 40 DJAB CCC(=O)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 567525 NCNRBHISVJOQLC-UHFFFAOYSA-N 316.360 4.997 0 40 DJAB CCc1ccc(C)c(OC(=O)Cc2cccc3ccccc23)c1 1006425 NNCOHYIYUPKAQJ-UHFFFAOYSA-N 304.389 4.859 0 40 DJAB CC(=O)c1c(C)[nH]c(-c2csc(NC3CCCCC3)n2)c1C 3328288 VUOOACSZGKGHGY-UHFFFAOYSA-N 317.458 4.702 0 40 DJAB Cc1cc2ccccc2n1Cc1nnc(-c2ccccc2)s1 4702608 TVHXAVAOIAVVLA-UHFFFAOYSA-N 305.406 4.517 0 40 DJAB Cc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 5578261 NBCJAQZUYOWPQR-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB CCOc1cccc(CN[C@@H](C)CC)c1OCc1ccccc1 8326781 QAXQJYJQEFHHPL-INIZCTEOSA-N 313.441 4.552 0 40 DJAB CN1c2ccccc2-c2nc3ccccc3n2[C@@H]1c1ccccc1 13713895 MYHHJVNNUOGVLJ-OAQYLSRUSA-N 311.388 4.700 0 40 DJAB Clc1ccc(OCC2CCNCC2)c(C2CCCCC2)c1 14631518 WRQHLQFLLRGQCJ-UHFFFAOYSA-N 307.865 4.766 0 40 DJAB CN(C(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1 19008922 YXEFNOGJTJQKOQ-UHFFFAOYSA-N 315.372 4.587 0 40 DJAB O=c1c2ccccc2nc(-c2ccccc2)n1C1CCCCCC1 20799259 RWHKZQRLPMRCQS-UHFFFAOYSA-N 318.420 4.959 0 40 DJAB Cc1oc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1C 32808769 ZATHKSFUMDNRBE-CYBMUJFWSA-N 307.393 4.849 0 40 DJAB Cc1ccc(NC(=O)N(C)Cc2c(F)cccc2Cl)c(C)c1 40095366 YHVVLXALFFRAFM-UHFFFAOYSA-N 320.795 4.760 0 40 DJAB CCC(C)(C)c1ccc(OCC[C@H]2CCCCN2)c(Cl)c1 42771017 UXYCLBVUMCMKGT-OAHLLOKOSA-N 309.881 4.939 0 40 DJAB CCSc1ccccc1NC(=O)c1ccc(Cl)cc1F 48656181 SXJFATGBQPIABD-UHFFFAOYSA-N 309.793 4.843 0 40 DJAB CCC[C@H](C(=O)OC)N1c2ccc(Cl)cc2C(C)=CC1(C)C 223218115 JEHCJOCKHPTVEX-MRXNPFEDSA-N 321.848 4.684 0 40 DJAB CC[C@@H](NC(=S)Nc1c(F)cccc1F)c1ccccc1C 225757853 XLYGZZLVMPWNBV-OAHLLOKOSA-N 320.408 4.711 0 40 DJAB COc1ccc(CN(C(=O)c2cccs2)c2ccccc2)cc1 411825 PNBALKGLAKVWKL-UHFFFAOYSA-N 323.417 4.604 0 40 DJAB Cc1ccc(-c2nnc(-c3ccccc3)c3c(C)onc23)cc1 3849294 BOIRSTASLWWEEK-UHFFFAOYSA-N 301.349 4.569 0 40 DJAB biogenic CCCCCNc1cc(C)nc2c(-c3ccccc3)c(C)nn12 5555652 QNLJXPAPGPZYMC-UHFFFAOYSA-N 308.429 4.615 0 40 DJAB Clc1ccc(-c2ccc(CNCc3cccs3)o2)cc1 7524600 SCEQOTBSHSOCLW-UHFFFAOYSA-N 303.814 4.951 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(C)cc1C 11637152 IIWXYKQDOJWBPD-LJQANCHMSA-N 311.425 4.716 0 40 DJAB Cc1ccc([C@@H]2NCc3c(sc(C)c3C)-n3cccc32)cc1 32919296 QWHSTYZJZYJOPP-SFHVURJKSA-N 308.450 4.657 0 40 DJAB Cc1cnc([C@@H](N[C@H](C)c2ccc3ccccc3n2)C2CC2)s1 95423352 SKIIBWGHWYLFPX-ACJLOTCBSA-N 323.465 4.802 0 40 DJAB Cc1ccc(-c2nc3cc(C)cc(Br)c3[nH]2)cc1 216911533 DJKJEQRIAFOJSZ-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB C[C@@H](NC(=O)CCc1cccc2ccccc12)c1ccc(F)cc1 222675452 XZNAMCFEBJGVQJ-OAHLLOKOSA-N 321.395 4.789 0 40 DJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NC(C(C)C)C(C)C)c1 224752744 MBVKLOPHPUGECW-INIZCTEOSA-N 319.489 4.683 0 40 DJAB Cc1ccnc(N(Cc2ccccc2C)C(=O)OC(C)(C)C)c1 228955576 HZGZXEJXPMGCMY-UHFFFAOYSA-N 312.413 4.640 0 40 DJAB C[C@@H]1CCc2c(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)csc2C1 245237264 HMVOQHXAXGPZBV-ILXRZTDVSA-N 317.498 4.525 0 40 DJAB Cc1cc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 27771 CDXYLQIEJIVONM-UHFFFAOYSA-N 312.323 4.550 0 40 DJAB Nc1ccc([C@@]2(c3ccccc3)Nc3ccccc3S2)cc1 2048261 ANAUABFZCXIGOW-IBGZPJMESA-N 304.418 4.688 0 40 DJAB CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(Cl)cc1 2203371 QWHKLNJQJFWPKE-UHFFFAOYSA-N 314.816 4.929 0 40 DJAB Clc1ccc(-[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1 2684349 QXOYHPQBMKLTEW-UHFFFAOYSA-N 323.847 4.812 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1cccc(OC(F)F)c1 3553948 PFPFZMICEGKIEM-UHFFFAOYSA-N 311.715 4.502 0 40 DJAB CCc1nc(Nc2cccc(OC)c2)c2oc3ccccc3c2n1 5164462 MAFLXWLBIUMKEE-UHFFFAOYSA-N 319.364 4.691 0 40 DJAB CCn1cc(/C=C2/Sc3ccccc3C2=O)c2ccccc21 5333772 YFTBVWPPZBSHPO-WOJGMQOQSA-N 305.402 4.991 0 40 DJAB Cc1ccc(/C=C/c2nc(Cc3ccccc3Cl)no2)cc1 6283748 KACPTHHCFIMERG-ZHACJKMWSA-N 310.784 4.793 0 40 DJAB CCc1ccc2occ(CC(=O)Nc3cc(C)ccc3C)c2c1 6809750 TVVXASDLAQXSSZ-UHFFFAOYSA-N 307.393 4.793 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)CSCc1cccc(F)c1 7146217 BJAYHCPNRSXXPQ-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCCCCC1 7378129 GNTNPPOGASELDA-QGZVFWFLSA-N 322.452 4.557 0 40 DJAB Cc1ccc(COc2c(Cl)cc(C(=O)O)cc2Cl)cc1 7603891 WZCDDROVEGIPCO-UHFFFAOYSA-N 311.164 4.579 0 40 DJAB Cc1ccc(C)c(NC(=O)c2cc(C3CC3)nc3ccccc23)c1 12781470 DXOBMRGVTSDYPP-UHFFFAOYSA-N 316.404 4.981 0 40 DJAB Fc1c(Cl)cccc1NC(=S)Nc1ccccc1Cl 16318535 SGKRBIDOTIIERS-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(C)c(C)c1 20485249 FDCBNCYFHLTQOL-SFHVURJKSA-N 311.425 4.716 0 40 DJAB CC(C)c1ccccc1NC(=O)CSCc1ccccc1F 23410891 GTNFUMCFHDDJQJ-UHFFFAOYSA-N 317.429 4.821 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)no2)cc1 27581368 WCOIEMFHQGPLFQ-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB O=C(c1ccc2ccccc2c1)N(Cc1cccs1)C1CC1 30303865 RMGDKFCZSOUDCK-UHFFFAOYSA-N 307.418 4.706 0 40 DJAB CC(C)(C)N(Cc1ccccc1)C(=O)c1cccc(Cl)c1 45221514 LSQWZSLRSAZURB-UHFFFAOYSA-N 301.817 4.781 0 40 DJAB CC(C)c1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1 95634415 YTPIQSLUMSKKII-UHFFFAOYSA-N 302.414 4.808 0 40 DJAB CCCCc1ccc([C@@H](O)c2ccc(Br)cc2)cc1 95728946 YWUNSXITSORFCW-QGZVFWFLSA-N 319.242 4.873 0 40 DJAB Cc1ccccc1C[C@H]1C(=O)N(c2ccccc2)c2ccccc21 101015012 GWPBPBWBJMBWRP-HXUWFJFHSA-N 313.400 5.000 0 40 DJAB CCCC/C=C(\CCCCOCOCCOC)[Si](C)(C)C 195760013 XELKMCNPDNBJAL-GZTJUZNOSA-N 316.558 4.788 0 40 DJAB COc1cc(OC)cc(-c2nc3c(ccc4ccccc43)o2)c1 216762664 WOQASHSFQFVZFO-UHFFFAOYSA-N 305.333 4.665 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)CCc2ccc(Cl)cc2)cc1 225312936 WHUYGGLQSCVZBU-CQSZACIVSA-N 315.844 4.712 0 40 DJAB COc1ccc(NC(=O)CCc2c(Cl)cccc2Cl)cc1 225344650 CWAWXZSDFDXTFP-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB CC[C@H](CNC(=S)Nc1cccc(C)c1)Cc1ccccc1 225629173 GMXBCGSKIIHBLY-INIZCTEOSA-N 312.482 4.550 0 40 DJAB CCCO[C@](C)(CCC)C(=O)Nc1cc(C)c(OCC)c(C)c1 225740398 UZFLLTHQURZEJV-LJQANCHMSA-N 321.461 4.626 0 40 DJAB O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2 3885007 DNYHUHLGVWFVQQ-FYWRMAATSA-N 315.372 4.810 0 40 DJAB c1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCCC2)cc1 3897183 ZRJHDVIQVQKWQR-GOSISDBHSA-N 304.393 4.500 0 40 DJAB CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=O)C[C@@]4(C)CC[C@@H]32)C1 4430122 YWQFPAUGLVZHQW-APNJTCTJSA-N 302.458 4.533 0 40 DJAB Cc1cc(O)ccc1NC(=O)[C@H](C)c1ccc(CC(C)C)cc1 4666381 QMKWHFUCNKLVTF-OAHLLOKOSA-N 311.425 4.641 0 40 DJAB Cc1csc(N(C(=O)c2ccc(C)s2)c2ccccc2)n1 7981696 JJECQNJKKZACAM-UHFFFAOYSA-N 314.435 4.800 0 40 DJAB O=C(c1cc2c(ccc3ccccc32)o1)N1CCc2ccccc21 10449375 XTQPLKFQCVBBQU-UHFFFAOYSA-N 313.356 4.789 0 40 DJAB O=C(Nc1ccc(N2CCCCCC2)cc1)NC1CCCCC1 12693167 XGRNPFGLZVVMSQ-UHFFFAOYSA-N 315.461 4.521 0 40 DJAB C[C@H](NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)c1ccccc1 13002368 QBJCJRGRAXKYSB-AWEZNQCLSA-N 318.420 4.538 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1[C@H]2CCC=CCC[C@H]12 18069368 YXLCXAKWEZNCML-RYUDHWBXSA-N 310.224 4.924 0 40 DJAB O=C(Nc1cnc2ccccc2c1)c1ccc(C(F)(F)F)cc1 23353068 CXJUXTZYZHFVLX-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB Cc1ccccc1C(=O)N(C)C(c1ccccc1)c1ccccc1 29234573 SVVWUHROFSZYSJ-UHFFFAOYSA-N 315.416 4.857 0 40 DJAB Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(C)c(Cl)c2)c1 40868591 AANGGJJZMADWEI-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB C[C@H]1CCCN(Cn2c(=S)sc3ccc(Cl)cc32)C1 57556693 KAEBHKBVJMYRCE-JTQLQIEISA-N 312.891 4.775 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(Cl)c(C)c2)cc1F 71761703 MXZNAZICMUONMS-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB C[C@H](NC(=O)Cc1ccc(F)cc1)c1ccc(C(C)(C)C)cc1 71861977 LKBQOSBUXWYHRL-AWEZNQCLSA-N 313.416 4.543 0 40 DJAB O=C(c1ccccc1)c1ccc(SCc2ccccc2)nc1 72225407 RVZSBZQLLHQFRT-UHFFFAOYSA-N 305.402 4.605 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1 84148799 OMORYRMCDITENQ-UHFFFAOYSA-N 320.392 4.585 0 40 DJAB CC[C@H](N[C@@H](C)c1cncc(F)c1)c1ccccc1OC(F)F 96476586 LTXIAUBDALNXNY-NHYWBVRUSA-N 324.346 4.624 0 40 DJAB CC1CCN(Cc2ccc3oc(-c4ccccc4)nc3c2)CC1 216788697 BSTLMNZVJPZXLX-UHFFFAOYSA-N 306.409 4.727 0 40 DJAB O=C(NCc1ccc2ccccc2c1)Nc1ccc(Cl)cc1 222814236 UHMMPOVUPPQJKY-UHFFFAOYSA-N 310.784 4.815 0 40 DJAB Cc1ccc(CCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1 223433898 QQQFFJLIAVTHBN-GOSISDBHSA-N 309.453 4.730 0 40 DJAB CCCC(=O)Nc1ccc2oc(-c3ccc(C)cc3C)nc2c1 989766 ZWMGDNNEYDLWDA-UHFFFAOYSA-N 308.381 4.850 0 40 DJAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=S)Nc2ccccc2Cl)C1 3269473 YJVVPQABIMYVGA-SJKOYZFVSA-N 322.905 4.937 0 40 DJAB C[C@H]1CCCCN(CCN(Cc2ccccc2)c2ccccc2)C1 4522855 MUIDTOFJJQFYBB-FQEVSTJZSA-N 322.496 4.815 0 40 DJAB Cc1ccc2nc(N(Cc3ccccc3)C(=O)C3CC3)sc2c1 8071721 LHNPOSCBQLXWKR-UHFFFAOYSA-N 322.433 4.548 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(Br)c2)cc1 8104190 VZVRYFZITWHSQM-UHFFFAOYSA-N 321.243 4.566 0 40 DJAB O=C(CNc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 8190920 FRNPVGDFDUPZQI-UHFFFAOYSA-N 318.376 4.530 0 40 DJAB COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(C)C 8700352 JEZLCCYWLZURAL-UHFFFAOYSA-N 314.168 4.558 0 40 DJAB Cc1nc2ccc(Cl)cc2cc1C(=O)N[C@H](C)c1ccccc1 10091581 QDTUCLJPFVBFAM-GFCCVEGCSA-N 324.811 4.688 0 40 DJAB CC(C)C(NC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1)C(C)C 14397277 RUMXDNQFIFSMSB-OAHLLOKOSA-N 319.489 4.548 0 40 DJAB Clc1ccccc1CNCc1cccc(Cl)c1Cl 16449771 KVEIDWBMRPCMIL-UHFFFAOYSA-N 300.616 4.937 0 40 DJAB C/C=C/C=C/C(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 24864244 GFHHDAYLWINRSB-JVOHGSMZSA-N 311.812 4.678 0 40 DJAB Clc1cc(Cl)c2ccccc2c1OC[C@H]1CCCNC1 42774510 ITOSIVGLZFRDIY-NSHDSACASA-N 310.224 4.525 0 40 DJAB CCc1ccc(NC(=O)Nc2cccc(Br)c2)cc1 44844833 APDIXDRKHZAYGT-UHFFFAOYSA-N 319.202 4.656 0 40 DJAB Fc1ccc(OCc2ccccc2Br)cc1Cl 70168547 ZOSJNOXUMGLFRO-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(C(=O)Nc2cc(-c3ccco3)ccc2F)s1 80719182 XPEGQVIXSYLPEU-UHFFFAOYSA-N 301.342 4.708 0 40 DJAB CC[C@H](C)Oc1c(C)cc(CNC(=O)OC(C)(C)C)cc1C 95095333 CHDQWTBVYTXIMO-AWEZNQCLSA-N 307.434 4.505 0 40 DJAB C[C@H](N[C@@H](C)c1ccccc1Oc1ccccc1)c1cnccn1 95421566 PZOJFRRUKHULCW-HOTGVXAUSA-N 319.408 4.681 0 40 DJAB CCSc1ccc([C@@H](C)N[C@H](C)c2cnc(C)nc2C)cc1 97016782 DMXLWUAZHUNNIX-CHWSQXEVSA-N 315.486 4.617 0 40 DJAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(-c2nccs2)cc1 103418641 OCBMEQYDEQTKLY-QEJZJMRPSA-N 312.438 4.575 0 40 DJAB COC(=O)[C@H](C(C)C)N1c2cc(C)c(C)cc2C(C)=CC1(C)C 223211641 BWNPDTHHVQLAGE-SFHVURJKSA-N 315.457 4.503 0 40 DJAB c1ccc(-c2ccc(CN[C@H]3CCCNc4ccccc43)o2)cc1 571959511 CAVPOYTYZXPGJF-FQEVSTJZSA-N 318.420 4.983 0 40 DJAB CCC(=O)Oc1ccccc1[C@@H]1OC[C@H]2[C@H](C)C=C(C)[C@@H]1[C@@H]2C 486061 JIMCKQMOIJWJJV-GDOLHHRKSA-N 314.425 4.538 0 40 DJAB Cc1cc(C)nc(SCc2csc(-c3ccccc3)n2)n1 499544 JWUWGIJYILKUJI-UHFFFAOYSA-N 313.451 4.509 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)COc1ccc(C)cc1C 568911 RYNWIVPWECCDIM-HNNXBMFYSA-N 311.425 4.834 0 40 DJAB FC(F)(F)c1ccc(Cn2c(Cl)nc3ccccc32)cc1 2585158 UAQRXZZAJWUUDL-UHFFFAOYSA-N 310.706 4.757 0 40 DJAB Cc1cc(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2n1 5361767 JQMQNDGGSXZDNL-UHFFFAOYSA-N 311.772 4.841 0 40 DJAB Cc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 5559812 WWYNSGAWYHJMMF-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB CCCCc1nc2sc3c(=S)nc[nH]c3c2c2c1CCC2 5808092 IFTPVPQREYZRGX-UHFFFAOYSA-N 315.467 4.733 0 40 DJAB O=C(CC1CCCC1)N[C@H](c1ccc(F)cc1)c1cccs1 7737500 HAARWVVOJBAMBU-GOSISDBHSA-N 317.429 4.673 0 40 DJAB COc1ccc([C@@H](CC(C)C)NC(=O)Nc2ccccc2)cc1 20494007 HBRDNIIYJZKYBU-GOSISDBHSA-N 312.413 4.604 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)N1CCC[C@@H]1c1cccs1 29797114 SVMPRBOSVODXTQ-QGZVFWFLSA-N 324.449 4.526 0 40 DJAB Cc1cc(C)c2sc(NC(=O)Nc3cccs3)nc2c1 38671436 HMJPGLLYBRRDEQ-UHFFFAOYSA-N 303.412 4.619 0 40 DJAB Clc1cc(Cl)c2ccccc2c1OCCC1CCNCC1 42770302 GUGBHKNCTZWWDX-UHFFFAOYSA-N 324.251 4.915 0 40 DJAB CCCOc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2C)cc1 44883470 FGUZRITYIKFQRE-MRXNPFEDSA-N 311.425 4.583 0 40 DJAB BrC1=CC=CC=C(Br)c2ccccc21 68565005 ZGSFSBVYXMYHQW-UHFFFAOYSA-N 312.004 4.728 0 40 DJAB Cc1cccc(C(C)(C)NCc2ccc(-c3cccnc3)o2)c1 76764230 FOTOACQDNROJHF-UHFFFAOYSA-N 306.409 4.675 0 40 DJAB CC(C)c1ccc(C[C@@H](Oc2cccc(Cl)c2)C(=O)O)cc1 225045278 CDLOLQKUMNHRDJ-QGZVFWFLSA-N 318.800 4.538 0 40 DJAB O=C(Cc1cccs1)c1cc(OC(F)(F)F)ccc1Cl 575361607 XCZXJSLBGDWCBB-UHFFFAOYSA-N 320.719 4.726 0 40 DJAB O=c1oc2c(-c3cc(Cl)cc(Cl)c3)cc(O)cc2s1 86620 PHXDDGTXLDSRDN-UHFFFAOYSA-N 313.161 4.534 0 40 DJAB CC(C)(C)c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 574419 BGAHYUXAGQVCCH-UHFFFAOYSA-N 317.816 4.655 0 40 DJAB Cc1ccc2nc(-c3ccncc3)c(Nc3ccccc3C)n2c1 2468859 RBXHAOKRCCZENL-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB COc1ccc(/C=C/c2nc3cc(C)c(C)cc3s2)cc1O 5018577 QSEKKWOOJGEQLQ-FNORWQNLSA-N 311.406 4.798 0 40 DJAB COc1ccc(Nc2nc3ccc(SC)cc3s2)cc1 5087630 ICYREEJDXPTHRK-UHFFFAOYSA-N 302.424 4.770 0 40 DJAB Cc1ccsc1C(=O)Nc1ccccc1Cc1ccccc1 6881607 BRNQLWRQVKFXFX-UHFFFAOYSA-N 307.418 4.900 0 40 DJAB COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)C(C)(C)C[C@H]12 8618864 JNQVQWBUEKUMDX-OOSNJVJTSA-N 312.453 4.757 0 40 DJAB Cc1sc2ncnc(Oc3ccc4ccncc4c3)c2c1C 9365003 JPISWGXRRQRHMW-UHFFFAOYSA-N 307.378 4.649 0 40 DJAB Cc1cc(-c2csc(NC(=O)c3ccoc3C)n2)c(C)s1 9495108 ANSZSPPYUCMWFM-UHFFFAOYSA-N 318.423 4.642 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cccc(Cl)c1 20488825 KTZBKDHZJKZDFS-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1cc(O[C@H](C)C(=O)Nc2cccc(C)c2C)ccc1Cl 21381941 DXYATTKPZJOAKL-CQSZACIVSA-N 317.816 4.671 0 40 DJAB C[C@@H]1CCN(Cc2ncc(-c3ccccc3)o2)[C@H]2CCCC[C@@H]21 36390037 XWEBGPXGDINQEI-NXHRZFHOSA-N 310.441 4.742 0 40 DJAB C[C@H](N[C@H](C)c1ccsc1)c1ccccc1Br 50340934 CDEUGZHQUFQCFZ-MNOVXSKESA-N 310.260 4.922 0 40 DJAB Nc1cccc(Nc2ccnc3cc(C(F)(F)F)ccc23)c1 64875377 VAHMHYVIOJQXMF-UHFFFAOYSA-N 303.287 4.579 0 40 DJAB Clc1ccc2cccnc2c1CN1CCCc2ccccc21 84581966 BHAHBGKTVAQYRG-UHFFFAOYSA-N 308.812 4.841 0 40 DJAB Cc1ccccc1C(=O)Nc1cccc(Cl)c1N1CCCC1 107567837 AMBAOJKILPUPLS-UHFFFAOYSA-N 314.816 4.501 0 40 DJAB C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)C[C@@](C)(O)[C@@H]12 118927131 AUJYFVLNTWWEIM-COWJDMPJSA-N 320.517 4.531 0 40 DJAB O=C(OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2 197574586 QVDMRMRCBGYSFZ-UHFFFAOYSA-N 304.817 4.600 0 40 DJAB CCCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OC)cc1C 225608151 MISSOJAYHVYHEM-IBGZPJMESA-N 321.461 4.564 0 40 DJAB COC(=O)c1ccc2nc(C)cc(Nc3ccc(C)cc3C)c2c1 144068 LMLXJMBOAFRJEP-UHFFFAOYSA-N 320.392 4.690 0 40 DJAB COc1ccc(CCCC(=O)Nc2cccc(Cl)c2C)cc1 361029 ZUNRDDDFJVEMNC-UHFFFAOYSA-N 317.816 4.618 0 40 DJAB Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1 385248 BXKKCLOTAHWJKM-UHFFFAOYSA-N 308.834 4.655 0 40 DJAB CCc1ccc(OCC(=O)Nc2ccccc2[C@@H](C)CC)cc1 568960 DETJAZCKRXKOHG-HNNXBMFYSA-N 311.425 4.780 0 40 DJAB CC(=O)c1cccc(NC(=O)Oc2ccc(Cl)cc2Cl)c1 1741671 JAAHITLNOHUUCS-UHFFFAOYSA-N 324.163 4.807 0 40 DJAB CCCCc1cc(S(=O)(=O)O)c2cc(CCCC)ccc2c1 2508015 VOAPUCYMJIIDNE-UHFFFAOYSA-N 320.454 4.772 0 40 DJAB COc1ccc(NC(=S)Nc2ccccc2C(C)C)cc1 6239479 FHTHUBRHDFIWGP-UHFFFAOYSA-N 300.427 4.628 0 40 DJAB FC(F)(F)c1cc(Cl)c2nnc(/C=C/c3ccccc3)n2c1 8925786 BWLZUNQBGJWGBS-VOTSOKGWSA-N 323.705 4.572 0 40 DJAB O=C(Nc1nc2ccccc2s1)c1c(Cl)cccc1Cl 8974819 WDBXPUDXLWHIBQ-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CCc1ccc(CCC(=O)Nc2ccccc2C(F)(F)F)cc1 10338433 RCOGFKOVARYQJT-UHFFFAOYSA-N 321.342 4.839 0 40 DJAB CCc1ccc(C2=NN=C(Nc3ccccc3C)SC2)s1 11116499 VJKQZIOQZHBTMA-UHFFFAOYSA-N 315.467 4.538 0 40 DJAB O=C(Nc1cccc(OC2CCCC2)c1)c1ccc(Cl)o1 12889074 DGQRZFBEKLBFIT-UHFFFAOYSA-N 305.761 4.507 0 40 DJAB C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(Cl)cc1 14244300 ATHNNFCQUFCGMW-SECBINFHSA-N 312.171 4.624 0 40 DJAB Cc1ccc(F)c(NC(=O)c2csc(-c3cccs3)n2)c1 15513906 QPKGQTMLTLMYAK-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB Cc1ccccc1[C@H](C)NC(=S)Nc1ccc(Cl)cc1 16240965 UDHHXSRUQJIWCP-LBPRGKRZSA-N 304.846 4.696 0 40 DJAB O=C(Nc1ccc(N2CCCC2)cc1)Nc1cccc(Cl)c1 18172496 QGLOVROUGNNHDL-UHFFFAOYSA-N 315.804 4.584 0 40 DJAB CCOc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1 20096531 LHSCQIWEYWDJDI-UHFFFAOYSA-N 323.436 4.844 0 40 DJAB COc1cccc(NC(=O)NC2CCC(c3ccccc3)CC2)c1 20539402 GETLJFHPQOBIMH-UHFFFAOYSA-N 324.424 4.543 0 40 DJAB CCc1cccc(CC)c1NC(=O)N[C@H](C)c1ccc(F)cc1 40098971 DLMJQKUEGHOPBC-CYBMUJFWSA-N 314.404 4.833 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccccc1SC 44946882 LTXGMXCFJOUVHM-OAHLLOKOSA-N 315.438 4.513 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C 51354176 KXBFXDCIIFDREP-UHFFFAOYSA-N 324.302 4.846 0 40 DJAB Cc1cc(C)c(NC(=S)Nc2cc(F)ccc2C)c(C)c1 71761551 LEOGRNXHQJEZGK-UHFFFAOYSA-N 302.418 4.868 0 40 DJAB CCNC(=S)Nc1cc(Cl)ccc1Oc1ccc(C)cc1 89977535 MYFXMUQGNBQESU-UHFFFAOYSA-N 320.845 4.747 0 40 DJAB Cc1cc(C)c(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1C 95917373 APMQKIMBNSUSQZ-UHFFFAOYSA-N 314.253 4.538 0 40 DJAB Cc1ccc(Nc2ccc(C(=O)OC(C)C)cc2N)cc1Cl 225426848 VNWOZMQPZANTBA-UHFFFAOYSA-N 318.804 4.539 0 40 DJAB CCC[C@H](C)[C@H]1CCCN1Cc1c(C(=O)O)oc2ccccc12 568067148 NJVRIPCEBSKLTO-XJKSGUPXSA-N 315.413 4.532 0 40 DJAB CCc1ccccc1NC(=O)c1oc2ccc(OC)cc2c1C 3518879 GLGLLFHGTCULLY-UHFFFAOYSA-N 309.365 4.565 0 40 DJAB O=[P@]1(c2ccccc2)Oc2ccccc2NC12CCCCC2 4052040 BDYUDUPCGLPZEB-JOCHJYFZSA-N 313.337 4.755 0 40 DJAB Cc1ccc(SCC(=O)Nc2ccc3sccc3c2)cc1 4496465 PROITVOTXQSRNH-UHFFFAOYSA-N 313.447 4.941 0 40 DJAB Cc1nc2ccccc2nc1COc1cccc2ccccc12 6500425 ZLICTQNUZABUKH-UHFFFAOYSA-N 300.361 4.670 0 40 DJAB C[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccccc1 6558210 OQFCJVOMWNFYCH-INIZCTEOSA-N 317.388 4.970 0 40 DJAB CCN(C(=O)c1cccc(C)c1)c1nc2c(C)cccc2s1 6649906 OJHACBXCODQRGH-UHFFFAOYSA-N 310.422 4.580 0 40 DJAB Cc1cc(CSc2nc3ccccc3[nH]2)c2ncccc2c1 12583276 AKKAOFBISRWGPL-UHFFFAOYSA-N 305.406 4.712 0 40 DJAB Clc1ccc(COc2ccc(Cl)cc2CNC2CC2)cc1 16401757 IOPGIOUPYUNHCI-UHFFFAOYSA-N 322.235 4.824 0 40 DJAB CC(C)c1oc([C@H]2CCCN2C(=O)C2CC2)nc1-c1ccccc1 71916618 CDLICXXXJRCJKX-MRXNPFEDSA-N 324.424 4.539 0 40 DJAB CCCNc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 72213221 GONIVZZSSPJESB-LJQANCHMSA-N 309.457 4.631 0 40 DJAB Cc1nc(Cl)ccc1[C@@H]1CCCCN1Cc1ccccc1 72217926 JMHUGKSATSXNFM-KRWDZBQOSA-N 300.833 4.771 0 40 DJAB CC(C)OP(=O)(OC(C)C)/C(Cl)=C/Nc1ccccn1 101435593 RYDOGVBMGNCYSK-FMIVXFBMSA-N 318.741 4.574 0 40 DJAB CCCOC(=O)c1cc(N)ccc1Nc1cccc2ccccc12 225467758 CUOMYLQAUGYJEM-UHFFFAOYSA-N 320.392 4.732 0 40 DJAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCCC)c(C)c1 225623881 UHWHZAXDVJANDM-IBGZPJMESA-N 321.461 4.708 0 40 DJAB CCc1sc(C)nc1-c1ccc(C(=O)Nc2ccccc2)cc1 408580826 RVUGJDLKZOGTNK-UHFFFAOYSA-N 322.433 4.933 0 40 DJAB CCc1nc(C(C)C)ccc1C(=O)Nc1ncc(C(C)C)s1 551466796 XGDOJSVHSPWTAD-UHFFFAOYSA-N 317.458 4.600 0 40 DJAB O=C(Nc1c(F)cccc1F)N1[C@H]2CC[C@H]1CC(=C1CCC1)C2 1775971241 PRBJCDAPBJMSKL-KBPBESRZSA-N 318.367 4.604 0 40 DJAB CSc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 365056 KGQYUTCBMYKBFH-UHFFFAOYSA-N 312.221 4.968 0 40 DJAB Cc1cccc(NC(=O)Cc2coc3c(C)c(C)ccc23)c1C 1105719 XOPBKNBYFWUSQK-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB COC(=O)Nc1sc(-c2ccccc2)nc1-c1ccccc1 2695639 HMYNXLBKOIHKPH-UHFFFAOYSA-N 310.378 4.655 0 40 DJAB Cc1cc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2)ccc1Cl 3443782 PIHSHVUDDVNCBP-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc1 3885042 AQZUAQLERJKCMY-NTCAYCPXSA-N 315.372 4.728 0 40 DJAB CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4081344 SFXPZLCQRZASKK-WOTLXCKDSA-N 316.485 4.515 0 40 DJAB biogenic CC[C@H](C)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 4660752 XHLFJIJKSHCBFO-LBPRGKRZSA-N 323.845 4.654 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@H]1Sc1ccc(F)cc1 4672990 APBUPMPDUVDNIX-GOSISDBHSA-N 315.413 4.873 0 40 DJAB Cc1c(-c2nc3ccccc3[nH]2)c(N)n(C2CCCCC2)c1C 5451676 KRTVIGYELFEGMD-UHFFFAOYSA-N 308.429 4.736 0 40 DJAB Cc1cc(C(=O)COc2ccccc2-c2ccccc2)c(C)n1C 5936210 OJFMXTYKBBKHNB-UHFFFAOYSA-N 319.404 4.571 0 40 DJAB Cc1ccc(-c2csc3ncn(C4CCCC4)c(=O)c23)cc1 21525250 KGQWPOPXZAXOTE-UHFFFAOYSA-N 310.422 4.549 0 40 DJAB Cc1cc(NC(=O)c2ccc3ccccc3c2)n(C2CCCC2)n1 28244568 NAYWJACGDHCPEG-UHFFFAOYSA-N 319.408 4.712 0 40 DJAB Cc1ccccc1C[S@](=O)Cc1ccc(Cl)cc1Cl 58131054 NJGWREBEKSADKP-LJQANCHMSA-N 313.249 4.751 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(Cl)cc2)cc1C 59351152 ICWJGXSLTYMMKT-XKOZXHHJSA-N 313.828 4.847 0 40 DJAB C/C=C(\CC[C@@H]1NCC[C@@H]2c3ccccc3N[C@H]12)[Si](C)(C)C 263603636 NSHWEQKTJYYKNJ-VIMJHPBBSA-N 314.549 4.530 0 40 DJAB Cc1nc(-c2ccc(C(=O)Nc3ccccc3)cc2)c(C)s1 408580885 SHJWGBUKNJPYLV-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1cccc(COc2cccc(NC(=O)C3CCCC3)c2)c1 520318513 SRXSXSQVINWBCZ-UHFFFAOYSA-N 309.409 4.703 0 40 DJAB CCc1sc(C(=O)Nc2cc(C)c(Cl)cc2OC)cc1C 3350037 NNKJOJUVHYNVHA-UHFFFAOYSA-N 323.845 4.842 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 5883808 QWVWXRKHAXWWSV-QGVNFLHTSA-N 316.485 4.515 0 40 DJAB biogenic,in-vitro Cc1ccc(-c2csc(NC(=O)C3CCCC3)n2)c(C)c1 6271933 VGUPZRCFSZFKJM-UHFFFAOYSA-N 300.427 4.556 0 40 DJAB Cc1c(C(=O)O)ccc2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@H]21 6960406 LEXLWFFOUXASJD-FRQCXROJSA-N 323.367 4.659 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(C)C 8478762 PCMIMRRVXQOLSR-IBGZPJMESA-N 311.425 4.915 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1cccc(Cl)c1 11637162 SPFQRBRVOVJMBL-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)c(C)c1 14258061 XMAIYLGSMTVIAN-UHFFFAOYSA-N 308.381 4.706 0 40 DJAB CC[C@@H](C)[C@H](C(=O)Nc1ccc(F)cc1F)c1ccccc1 15004211 WWOFJGNLBVVMEV-PXAZEXFGSA-N 303.352 4.733 0 40 DJAB CCOc1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1 20362842 MWGFELVFYZLFTC-UHFFFAOYSA-N 300.741 4.716 0 40 DJAB Brc1ccc2nc(SCc3ccccc3)[nH]c2c1 20765199 IEDBOCXACXLXCN-UHFFFAOYSA-N 319.227 4.618 0 40 DJAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccoc1 24474950 YNMJCVIAMWLLIG-UHFFFAOYSA-N 320.373 4.809 0 40 DJAB CC[C@H]1CCc2sc(-c3nnc(-c4ccco4)o3)cc2C1 24773528 ARWDIFARDPNMEY-JTQLQIEISA-N 300.383 4.573 0 40 DJAB O=C(Cc1ccc(Cl)cc1)c1ccc(Br)cc1 28465662 LUDVLJKIERZORX-UHFFFAOYSA-N 309.590 4.528 0 40 DJAB Cc1cc(O[C@H](C)c2nc3c(C)cccc3[nH]2)ccc1Cl 33004191 DXGVFUQZFGCCOR-GFCCVEGCSA-N 300.789 4.973 0 40 DJAB Cc1ccc(NC(=O)CSCCCc2ccccc2)cc1C 48309202 TYDKUIYLFHOPSO-UHFFFAOYSA-N 313.466 4.608 0 40 DJAB Cc1nc(C(C)C)sc1[C@H](C)N[C@@H](C)c1c(C)noc1C 96477607 XGKQASYLZGUTHH-ONGXEEELSA-N 307.463 4.592 0 40 DJAB O=C(Cc1ccccc1)c1cc(OC(F)(F)F)ccc1Cl 108000613 VXLNVIFRZDKUFS-UHFFFAOYSA-N 314.690 4.664 0 40 DJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C 113951306 DMDWGRIMJMTICA-HXUWFJFHSA-N 319.404 4.944 0 40 DJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(C)cc1 113951394 RGJZBVWDNMRNOJ-HXUWFJFHSA-N 319.404 4.944 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(C)cc2C)cc1 113969695 ARCNKCLIZMTMDE-IBGZPJMESA-N 311.425 4.662 0 40 DJAB CC[C@H](NC(=O)Cc1ccccc1Cl)c1ccc(C)c(C)c1 225440952 OHFZNSPNAIEXAK-SFHVURJKSA-N 315.844 4.767 0 40 DJAB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C)c1 225620286 RPJCRJQGGGGHDJ-IBGZPJMESA-N 321.461 4.564 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1cc(C)ccc1C 408589051 YBZOKRLDDFUCSP-UHFFFAOYSA-N 317.816 4.998 0 40 DJAB COc1ccc(CN(C)Cc2ccc(Cl)cc2Cl)cc1 1560064428 IZACVDKCUHRFTA-UHFFFAOYSA-N 310.224 4.634 0 40 DJAB O=C(Nc1ccccc1Cl)N1[C@H]2CC[C@H]1CC(=C1CCC1)C2 1775970480 DEUJKAURXPLEAG-GJZGRUSLSA-N 316.832 4.979 0 40 DJAB CCC(=O)Nc1ccc(-c2ccc(NC(=O)CC)c(C)c2)cc1C 493160 VSUDMCJLNYQFFZ-UHFFFAOYSA-N 324.424 4.667 0 40 DJAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(C(C)(C)C)cc1 1465723 BZFNSWHSNLFHOW-UHFFFAOYSA-N 323.436 4.586 0 40 DJAB CCSc1ccc(C(=O)c2cccc(Br)c2)cc1 4241708 VTDWMJVTLSWLCW-UHFFFAOYSA-N 321.239 4.792 0 40 DJAB Cc1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1 9188333 HTKAGCGRVICDLP-UHFFFAOYSA-N 309.478 4.625 0 40 DJAB CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1C 13582306 KMZUOOFNECSGNG-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB O=C(C[C@@H]1C=CCC1)Nc1nc(-c2ccc(Cl)cc2)cs1 20005696 DGCRZWQIRANKJE-LLVKDONJSA-N 318.829 4.758 0 40 DJAB CC(C)(C)c1ncsc1NC(=O)Cc1ccc2ccccc2c1 75094344 HJGBKAJXCXHKES-UHFFFAOYSA-N 324.449 4.775 0 40 DJAB CCN(CC)c1ccc2c(C)c(-c3ccc(C)cc3)c(=O)oc2c1 79006578 ZLPGUQZYPNMKNT-UHFFFAOYSA-N 321.420 4.923 0 40 DJAB CC[C@H](O)/C=C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O 98044173 LRWYBGFSVUBWMO-KTEAUKRLSA-N 318.457 4.964 0 40 DJAB COc1ccc2ccc(O)c(-c3c(O)cc(C)c(OC)c3C)c2c1 169796349 JMEFUMWAPKWFAQ-UHFFFAOYSA-N 324.376 4.552 0 40 DJAB COc1ccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 45024 KRLOIZLELVZKIX-VGOFMYFVSA-N 309.409 4.645 0 40 DJAB biogenic CCCCc1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1 5793255 WEDRDMRFCUZLAX-UHFFFAOYSA-N 317.816 4.944 0 40 DJAB O=C1c2ccccc2N[C@@H](c2cccc3ccccc23)N1C1CC1 7885985 VGPZIMGWCHYNMG-HXUWFJFHSA-N 314.388 4.569 0 40 DJAB C[C@@H](c1ccc(Cl)cc1)N(C)c1ncnc2sccc12 12988377 RGYGEHKMQITUKU-JTQLQIEISA-N 303.818 4.542 0 40 DJAB CCCCCC(=O)Nc1ccc(Br)cc1Cl 14258392 DJTGQTVKWCERPU-UHFFFAOYSA-N 304.615 4.621 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(C)cc(C)c1 19934481 ORGYJUFUTFXEHK-LJQANCHMSA-N 311.425 4.716 0 40 DJAB CC(C)c1ccc(CN(C(=O)c2ccco2)c2ccccn2)cc1 27663457 FZLNKCRAWMEELD-UHFFFAOYSA-N 320.392 4.645 0 40 DJAB CC1(C)C[C@H](NCCC2(c3ccccc3)CCCCC2)CCO1 32094402 SJBWMHRBYVIQDU-LJQANCHMSA-N 315.501 4.826 0 40 DJAB CC(C)c1nc2cc(NC(=O)CCc3cccs3)ccc2o1 32818778 ACPXSBDUOOYFBU-UHFFFAOYSA-N 314.410 4.584 0 40 DJAB COC(=O)c1cc(Nc2ccc(C)c(F)c2)c2cc(C)ccc2n1 38486807 ODPYKECGUFKQIZ-UHFFFAOYSA-N 324.355 4.521 0 40 DJAB CCCCC1C(=O)OC2(CCCCCCCCCCC2)OC1=O 59488108 XOYIYHFJAQYNFN-UHFFFAOYSA-N 324.461 4.894 0 40 DJAB CCc1ccc(C(=O)c2ccc(C)c(Br)c2)cc1 89064250 RBNOZYBPVLAVRF-UHFFFAOYSA-N 303.199 4.551 0 40 DJAB Cc1cccc(NC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)c1 96649917 SKZWESYSJFGDQZ-UHFFFAOYSA-N 323.436 4.894 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2Sc1nc2ccccc2s1 100960743 VDCXLCMXARBDBH-OMXAPOSASA-N 317.479 4.782 0 40 DJAB CCCC[C@@H](CC)CNC(=O)CCSc1ccc(C)cc1 223440721 CSOVZGKUMJSAOO-MRXNPFEDSA-N 307.503 4.810 0 40 DJAB CC(C)COc1c(Br)cc(C(C)(C)C)cc1C=O 225276395 ZCWVBGVPYCOBSR-UHFFFAOYSA-N 313.235 4.594 0 40 DJAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(Cl)c1 3332305 SLFVXDZBRRJUPA-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB CCn1c(=O)c2c(c3ccccc31)Sc1ccccc1N=C2C 3847587 NSVLQIOAXQNZHD-UHFFFAOYSA-N 320.417 4.627 0 40 DJAB biogenic CCCCOc1ccc2c(C)c(CCC(C)C)c(=O)oc2c1 4028881 SJWAPVJLNYHBEM-UHFFFAOYSA-N 302.414 4.869 0 40 DJAB biogenic Cc1ccc2sc(NC(=O)c3ccc(Cl)s3)nc2c1C 4275367 UCTVZAVWYYJTGF-UHFFFAOYSA-N 322.842 4.880 0 40 DJAB COc1ccccc1[C@H](C)c1ccc2ccccc2c1C(=O)O 6437496 OUVZAAUUPLKLHA-ZDUSSCGKSA-N 306.361 4.698 0 40 DJAB Cc1cc(Br)ccc1Nc1ccc(Cl)cc1C=O 8732616 CDOLUPFVNGAIQU-UHFFFAOYSA-N 324.605 4.967 0 40 DJAB COc1cccc(NC(=O)CCc2ccc(C(C)(C)C)cc2)c1 10434104 JWBLDEBYNSTDSU-UHFFFAOYSA-N 311.425 4.564 0 40 DJAB Cc1ccc2c(c1)S[C@@H](C(=O)Nc1cc(Cl)ccc1C)C2 11479494 KQRWPJZURSDJQK-MRXNPFEDSA-N 317.841 4.612 0 40 DJAB CCOc1ccc(CC(=O)Nc2ccccc2C(C)(C)C)cc1 15301558 LTUIGGWFDBZLFN-UHFFFAOYSA-N 311.425 4.564 0 40 DJAB C[C@H](Sc1ccc(F)cc1F)c1nc(-c2cccs2)no1 26111383 BUWGOXDOWWHWSW-QMMMGPOBSA-N 324.377 4.930 0 40 DJAB Clc1ccccc1-c1nnc(-c2ccc3ccccc3n2)o1 30823934 XUTQMMBTBQRRDM-UHFFFAOYSA-N 307.740 4.605 0 40 DJAB CCOC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 36636053 XYWYLURHNVBPJJ-UHFFFAOYSA-N 318.678 4.796 0 40 DJAB O=N[C@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 64220179 VGJRZAPBVFHVCC-IBGZPJMESA-N 319.335 4.913 0 40 DJAB CC(C)Sc1ncccc1[C@H]1CCCN1C(=O)OC(C)(C)C 72217539 XAUJOQSWBDASBM-CQSZACIVSA-N 322.474 4.654 0 40 DJAB Cc1ccccc1[C@H]1N[C@H](c2ccccc2C)[C@@H](C)C(=O)[C@H]1C 101996843 GZFSBHPTKSDFKX-JSJNYSNDSA-N 307.437 4.530 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccccc2Cl)cc1C 223393325 ZGKOJWCIANMFBY-CQSZACIVSA-N 301.817 4.756 0 40 DJAB CCC1(CC)C[C@H](NC(=O)c2ccc(C)cc2)c2ccccc2O1 224507006 XVZFWZQTNPMAQX-SFHVURJKSA-N 323.436 4.807 0 40 DJAB Cc1cc(F)cc(NC(=O)c2ccc(Cl)c3cccnc23)c1 1544109035 PKXWSGCTJOCOIC-UHFFFAOYSA-N 314.747 4.588 0 40 DJAB CC(C)Cc1cc(C(=O)Nc2ccccc2)c2ccccc2n1 241327 YYNWZTLUCHTGGI-UHFFFAOYSA-N 304.393 4.686 0 40 DJAB COc1ccccc1CCC(=O)c1ccccc1C(F)(F)F 2516472 QSMXQJYOHICGLI-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB CC1(C)Cc2ccccc2C(C2=NC(C)(C)Cc3ccccc32)=N1 3672369 VPDDCFZETSMVOJ-UHFFFAOYSA-N 316.448 4.634 0 40 DJAB Cc1ccc2c(c1)SCc1ccccc1[C@]2(O)c1ccccc1 4128477 WRLOSNNRDOBKER-OAQYLSRUSA-N 318.441 4.885 0 40 DJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(C(C)C)cc1 5384782 WMGWQPOEFRPBEA-UHFFFAOYSA-N 303.789 4.724 0 40 DJAB CCc1cccc2c1N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@H]21 6944928 YDSJQAIWFJANLN-KKVAFCGZSA-N 319.404 4.774 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)N[C@H]1CCCC[C@H]1C 8382832 LXEFCOKLBWEYPD-PBHICJAKSA-N 311.425 4.547 0 40 DJAB Cc1ccc(CN(Cc2cccnc2)Cc2cccs2)cc1 13569697 NWVJTWUVPGISHK-UHFFFAOYSA-N 308.450 4.654 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2ccccc2Cl)cc1 13816089 KUXURKNWVJBJHT-LBPRGKRZSA-N 304.846 4.696 0 40 DJAB c1ccc(-c2ccc(CN[C@H]3CCOc4ccccc43)cc2)cc1 25357009 YNELPAIDTFBXKK-NRFANRHFSA-N 315.416 4.967 0 40 DJAB Cc1ccc(-c2nn3c(NCCC(C)C)cc(C)nc3c2C)cc1 40216955 MUWXPUOFSMTWIW-UHFFFAOYSA-N 322.456 4.780 0 40 DJAB FC(F)(F)c1cnc(N2CCCc3ccccc32)c(Cl)c1 42783542 XXGLCZBJGPOCCI-UHFFFAOYSA-N 312.722 4.838 0 40 DJAB Cc1csc(SCc2ncc(-c3ccc(F)cc3)o2)n1 47831935 CWUAJLWWPYWNII-UHFFFAOYSA-N 306.387 4.538 0 40 DJAB CCN(CC)C(=O)c1ccc(C(C)(C)C)cc1-c1cccnc1 72233701 WGOMRAXMHIHGNL-UHFFFAOYSA-N 310.441 4.528 0 40 DJAB C[C@@H](N[C@H](C)c1nccs1)c1ccc(Cl)c(Cl)c1 80267473 PIJWKFVFVXBWJZ-RKDXNWHRSA-N 301.242 4.862 0 40 DJAB CCC(=O)Oc1ccccc1[C@H]1OC[C@@H]2[C@H](C)[C@@H]1C(C)=C[C@H]2C 101313097 JIMCKQMOIJWJJV-KFMLYGGKSA-N 314.425 4.538 0 40 DJAB Cc1c(N)cccc1-c1noc(-c2ccc(Cl)cc2Cl)n1 140341649 MZKMEXGNJIAVSJ-UHFFFAOYSA-N 320.179 4.601 0 40 DJAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 248318604 ORNBQBCIOKFOEO-KXUZYRSSSA-N 316.485 4.515 0 40 DJAB Fc1ccc(Cl)c(OCc2ccccc2Br)c1 304113712 QHWIZAYPKMAHBA-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(C)c(-c2nc(NC(=O)c3ccccc3)sc2C)c1 260388 FZNGXOAAYLWPKQ-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 364576 PDWLZKMVFCVFEO-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc3ccccc3c2)c(C)c1 364841 FRKSRLYHHGGLLX-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CSc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1 3239794 MGGWOSYMNQRJHG-RIYZIHGNSA-N 301.798 4.555 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CN2C(=S)Nc2ccccc2Cl)C1 3269474 YJVVPQABIMYVGA-SJCJKPOMSA-N 322.905 4.937 0 40 DJAB Cc1ccccc1-c1nnc(SCc2ccc(Cl)cc2)o1 5435048 WVPZMEOTQRXEPZ-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB CC(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1 8007125 CWINDMGBLCYSMP-UHFFFAOYSA-N 313.740 4.541 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)Nc1cccc(F)c1 8382798 GPQMVIYBVDOVCU-UHFFFAOYSA-N 309.340 4.630 0 40 DJAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3[C@H]1CC(C)=C(C)C[C@@H]1C 12660185 NNRHSNHZPUZQPQ-VHFSOBRXSA-N 324.468 4.746 0 40 DJAB CC[C@H](C)[C@@H](C(=O)Nc1cc(F)ccc1F)c1ccccc1 13007142 ZBFICRVIOYLUIW-YVEFUNNKSA-N 303.352 4.733 0 40 DJAB CCc1nn2c(c1-c1ccccc1)N=CC[C@H]2c1ccccc1 14607103 VDYNBKNNGUWKIM-SFHVURJKSA-N 301.393 4.808 0 40 DJAB CCc1ccccc1O[C@H](C)C(=O)Nc1c(C)cc(C)cc1C 20454965 YBPSSMHDIZRTGE-MRXNPFEDSA-N 311.425 4.580 0 40 DJAB Clc1ccc2[nH]c(-c3ccccc3Br)nc2c1 22115724 JJFNHTWNUMDUHI-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2cc(Cl)ccc2F)c1 65701100 IDHGGMZQXHXZNI-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1csc(CSCc2cc(F)cc3cccnc23)n1 88306280 CQFJEFYLMPMKHF-UHFFFAOYSA-N 304.415 4.572 0 40 DJAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1nc(-c2ccccc2)cs1 107133639 WYKZNYYIJWAXLB-QEJZJMRPSA-N 312.438 4.575 0 40 DJAB CC(=O)c1cc(C)ccc1OC(=O)c1ccc(Cl)cc1Cl 113839287 JDBQZICETMZMTE-UHFFFAOYSA-N 323.175 4.724 0 40 DJAB CN(C(=O)c1nc2ccccc2s1)c1ccc2ccccc2c1 120065669 RUXRPGBTLCHEOY-UHFFFAOYSA-N 318.401 4.726 0 40 DJAB C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1 216276065 GWBOEIUUHYGBAG-OAHLLOKOSA-N 319.379 4.984 0 40 DJAB CC(C)Oc1cccc(NC(=S)NC2CCCCCCC2)c1 225518034 ZKUORSQHCOXHKL-UHFFFAOYSA-N 320.502 4.873 0 40 DJAB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OCC(C)C)cc1 225737681 NWXARMKYONXITK-IBGZPJMESA-N 321.461 4.645 0 40 DJAB CC(C)c1ccc(NC(=O)c2conc2-c2ccccc2)cc1 225871015 ZABXLAJWSDKTBB-UHFFFAOYSA-N 306.365 4.717 0 40 DJAB CC[C@H](C(=O)c1ccc(Br)cc1F)c1ccccc1 575362114 DGMIZDOZLVTNJP-ZDUSSCGKSA-N 321.189 4.965 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3ccccc3F)n2)cc1 136932 XEJHPBSWROMXQN-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB Clc1cccc(CNc2ncnc3cc(Cl)ccc23)c1 1405657 XPPUCNCIBLKJPG-UHFFFAOYSA-N 304.180 4.549 0 40 DJAB CC[C@](O)(c1ccccc1)[C@H](c1ccccc1)c1ccccn1 1641573 KUBRLJSAJBZZKM-RTWAWAEBSA-N 303.405 4.511 0 40 DJAB biogenic,in-vitro c1ccc(C[C@@H](NC2CCCCC2)c2ccc3c(c2)OCO3)cc1 1665320 BDLLBNLVVMJMIJ-LJQANCHMSA-N 323.436 4.621 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)C1(c2ccccc2)CCCC1 6864059 KPALUINQRFAWFI-HXUWFJFHSA-N 319.448 4.692 0 40 DJAB Cc1cc2nc(Oc3ccc(Cl)cc3C)c3ccccc3n2n1 7737794 GTRKVOVRFWWPTC-UHFFFAOYSA-N 323.783 4.945 0 40 DJAB O=C(CCSc1ccccc1)Nc1ccc2ccccc2c1 8288233 BOQYBHQTQHYNNC-UHFFFAOYSA-N 307.418 4.961 0 40 DJAB CC(C)Oc1ccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)cc1 12946208 CRPDBCQWOBLVSQ-AWEZNQCLSA-N 323.392 4.711 0 40 DJAB CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1sccc1C 12971962 TYOUSALRZURAJV-ISZGNANSSA-N 317.479 4.667 0 40 DJAB Cc1ccc(OCc2noc(-c3ccc(F)cc3)c2C)c(C)c1 12985852 DMFFCOULIGUDPP-UHFFFAOYSA-N 311.356 4.985 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1c(C)cc(C)cc1C 14013287 ZKGKFRZQITVYFH-SFHVURJKSA-N 311.425 4.716 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1F 15580554 MBDUCEIZBIRPTN-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB Cc1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 15646874 UAMVHVDROLUIFX-INIZCTEOSA-N 322.433 4.582 0 40 DJAB Fc1ccc([C@@H](Nc2ccccn2)c2c[nH]c3ccccc23)cc1 19618450 OBIGDXMARAAOSK-HXUWFJFHSA-N 317.367 4.904 0 40 DJAB C[C@@H](NC(=O)Nc1ccccc1)c1ccc(C(F)(F)F)cc1 28988996 PNIGPDNEOOEJEG-LLVKDONJSA-N 308.303 4.588 0 40 DJAB CC1(C)C[C@H](NCCC2(Cc3ccccc3)CCCC2)CCO1 32100973 LJNQMQFMKZBYAQ-LJQANCHMSA-N 315.501 4.727 0 40 DJAB Cn1cccc1[C@H]1CCCCCN1C(=O)c1cc2ccccc2o1 40046882 XTJQMTYCBUBWKV-QGZVFWFLSA-N 322.408 4.529 0 40 DJAB CCc1ccc(NC(=O)CN[C@H](C)c2ccc(C(C)C)cc2)cc1 40161548 YPNPEHZHKIUNDY-MRXNPFEDSA-N 324.468 4.662 0 40 DJAB C[C@@H](c1ccccc1)N(C)C(=O)Nc1ccc(OC(F)F)cc1 48325867 ZBHJAAUPKXXANI-LBPRGKRZSA-N 320.339 4.513 0 40 DJAB c1ccc(CN2CCC[C@H]2c2ccc(NC3CCCC3)nc2)cc1 72213948 VNCZLQMHXZBHJV-FQEVSTJZSA-N 321.468 4.773 0 40 DJAB Cc1cc([C@H]2CCCCN2C(=O)OC(C)(C)C)c[nH]c1=S 72218289 ISUMFXBZUXSOPH-CYBMUJFWSA-N 308.447 4.515 0 40 DJAB CCOc1ccc(CN[C@@H](C)c2cccc(OC(C)C)c2)cc1 97393636 NLBSYHJQMRZWOR-INIZCTEOSA-N 313.441 4.723 0 40 DJAB c1ccc(-c2nc3cc(CNC4CCCCC4)ccc3o2)cc1 216789432 WXEQUZNQZSQFSS-UHFFFAOYSA-N 306.409 4.917 0 40 DJAB CC[C@@H](Cl)C(=O)c1ccc(OCc2ccccc2)cc1C 382704483 RKKQGYQSXLJAMT-QGZVFWFLSA-N 302.801 4.774 0 40 DJAB CC(C)[C@H]1C[C@H](Nc2ccnc3cc(Cl)ccc23)CCO1 538938706 HXDSULIIKSAUIH-CXAGYDPISA-N 304.821 4.504 0 40 DJAB COc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1Cl 1284186 TWIBDKAITZMLKG-UHFFFAOYSA-N 303.789 4.724 0 40 DJAB O=C(CSc1ccc2ccccc2c1)Nc1ccc(F)cc1 3236171 CUSJICIEAMFAIP-UHFFFAOYSA-N 311.381 4.710 0 40 DJAB CSCc1nc(Cl)c2c(-c3ccccc3)csc2n1 3887551 AMUHLLCIYHAOAS-UHFFFAOYSA-N 306.843 4.875 0 40 DJAB CCCCC1CCC(C(=O)Nc2noc3ccccc23)CC1 6810198 CWVLDVVFSMRJOO-UHFFFAOYSA-N 300.402 4.763 0 40 DJAB C[C@H]1CCCC[C@H]1NC(=O)C1c2ccccc2Oc2ccccc21 6839920 LFBGAMANKMGEKQ-WMLDXEAASA-N 321.420 4.619 0 40 DJAB O=C(Nc1cccnc1)N(CC1CCCCC1)c1ccccc1 12321085 CYEYTNWVOYARRW-UHFFFAOYSA-N 309.413 4.700 0 40 DJAB Cc1cccc(C)c1NC(=O)c1ccc(-c2ccccc2)nc1C 12977232 ZPARAPFCVOUJLY-UHFFFAOYSA-N 316.404 4.926 0 40 DJAB CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 13408485 STRCYECQHUNYRH-YFWFAHHUSA-N 314.469 4.724 0 40 DJAB Clc1ccc2[nH]c(-c3ccc(Br)cc3)nc2c1 22115733 QSYQOYUPULGRTL-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB CC(C)(C)c1cc(-c2cn3c(n2)CCC3)cc(C(C)(C)C)c1O 28047855 WGKVRTULYGCEMA-UHFFFAOYSA-N 312.457 4.797 0 40 DJAB CC(/C=C/[C@]12O[C@@]1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O 30731384 KEEHJLBAOLGBJZ-OYJLHWFVSA-N 316.441 4.814 0 40 DJAB endogenous,world Cc1cc([C@@H](C)N[C@@H](C)c2cn(C(C)(C)C)nc2C)c(C)o1 96476772 UDNYGCOPTSABCS-OLZOCXBDSA-N 303.450 4.568 0 40 DJAB O=C(NCC1CCCCC1)c1ccccc1CCc1ccccc1 224280762 XQABMSOBTBXOBK-UHFFFAOYSA-N 321.464 4.782 0 40 DJAB Cc1cc(C(=O)N[C@@H](c2ccsc2)c2cccs2)c(C)o1 390826442 LKBQGUQZIYBAHW-HNNXBMFYSA-N 317.435 4.539 0 40 DJAB Clc1ccccc1-c1nc(N2CCCCC2)c2ccccc2n1 499453 JZRBNJDCNYPDCK-UHFFFAOYSA-N 323.827 4.941 0 40 DJAB c1ccc2c(c1)N[C@H](c1ccsc1)n1c-2nc2ccccc21 540254 UJKVIMGKOADANM-KRWDZBQOSA-N 303.390 4.737 0 40 DJAB Cc1nnc(Nc2cc(OC(C)C)c(Cl)cc2Cl)s1 1397923 VIXNLUYUQBYWRC-UHFFFAOYSA-N 318.229 4.684 0 40 DJAB O=C(Nc1nc2c(ccc3ccccc32)s1)c1cccc(F)c1 6218223 XVOBALZHIOKTDS-UHFFFAOYSA-N 322.364 4.841 0 40 DJAB CCCCN(CCCC)Cc1c(C)nc2ccccc2c1O 8691921 DVRBBMBQYQJEOM-UHFFFAOYSA-N 300.446 4.651 0 40 DJAB biogenic O=C(Oc1ccc(/C=C/c2ccccn2)cc1)c1cccs1 11858823 JRWFXUMKMHNPFL-RMKNXTFCSA-N 307.374 4.533 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc2ccccc2c1 13689032 QOYVDJZBXYUMGV-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB COc1ccc(/C=C/c2ccc3ccc(Cl)cc3n2)cc1O 23055087 BALIWMQSDZLLMT-FARCUNLSSA-N 311.768 4.773 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1c(C)cccc1Cl 71761218 BFKPGYNPRIUASJ-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCCCc1nc(C)sc1C(=O)Nc1ccc2[nH]ccc2c1 72402462 AKKCQKSCVCGMSG-UHFFFAOYSA-N 313.426 4.528 0 40 DJAB C[C@@H](NC1CCC(C(F)(F)F)CC1)c1ccccc1N(C)C 93942099 TZOFYFSVUFMJTO-IYXRBSQSSA-N 314.395 4.524 0 40 DJAB Cc1ccc(C)c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 96170958 PQSNGGJXJPLPJJ-UHFFFAOYSA-N 324.302 4.846 0 40 DJAB CC1(C)CC2=Nc3ccccc3N[C@H](c3ccncc3)C2=C(O)C1 102702631 FDJJWZQNALAOBW-LJQANCHMSA-N 319.408 4.953 0 40 DJAB CCC(C)(C)NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 225644270 LUZYFPWECUUEHS-UHFFFAOYSA-N 324.799 4.834 0 40 DJAB Cc1cccc([C@H](NC(=O)NC2CCCCC2)c2ccccc2)c1 225757649 LNLIUQBYEIHZNN-HXUWFJFHSA-N 322.452 4.716 0 40 DJAB COc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)c(C)c1 225931366 SACBAQQZYRNGMM-UHFFFAOYSA-N 323.436 4.844 0 40 DJAB C[C@@H](CCc1ccccc1)NC(=O)C1(c2ccccc2)CCCC1 995510 ATJNZKZWGUGVLH-SFHVURJKSA-N 321.464 4.636 0 40 DJAB [O-][N+]1=C(c2ccccc2)C=C(c2ccccc2)[C@@H]1c1ccccc1 1008999 JDDPJOFPRGUHDQ-QFIPXVFZSA-N 311.384 4.825 0 40 DJAB CCCC[C@H](CC)CO[C@H](C)OCc1cccc(OC)c1OC 1649326 ZZGKAHQQYQUQRC-HOTGVXAUSA-N 324.461 4.799 0 40 DJAB CN1C(=O)C[C@H](Sc2ccccc2)c2cc(Cl)ccc21 2041536 CJWVLYIZRVMULW-HNNXBMFYSA-N 303.814 4.540 0 40 DJAB Cc1ccc(CC(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1 5268113 WEBFGCVEQOYQPS-UHFFFAOYSA-N 315.416 4.736 0 40 DJAB Cc1nc(-c2cccs2)sc1C(=O)Nc1ccc(F)cc1 5403565 LBVGOZDJTLSJCJ-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB CCOc1cc(CN[C@@H](C)CC)ccc1OCc1cccs1 8326738 HBDCGOPIDKUHNQ-AWEZNQCLSA-N 319.470 4.614 0 40 DJAB CC(C)C[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 13758587 NAOXDZXUBBQEHQ-CRAIPNDOSA-N 312.438 4.664 0 40 DJAB FC(F)(F)c1cccc(NCCOc2ccccc2Cl)c1 19737616 PMUMMKZLEYLMCM-UHFFFAOYSA-N 315.722 4.850 0 40 DJAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccc(Cl)cc1 20462444 DOBBYNMVSCMBDA-CYBMUJFWSA-N 317.816 4.869 0 40 DJAB Cc1ccnc(NC(=O)c2ccc(-c3ccc(F)cc3)s2)c1 21877316 CPSBTXOVWLCKGF-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB O=C(Nc1ccc2ccccc2c1)c1ccc2c(c1)CCCC2 39897737 LSFBAGATBANWMY-UHFFFAOYSA-N 301.389 4.971 0 40 DJAB Cc1ccccc1NC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1 40913166 MANCHBZUNHHWPZ-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Fc1ccc2nc(-c3cccc(Br)c3)sc2c1 45920086 PFYGKBWLHXDZFP-UHFFFAOYSA-N 308.175 4.865 0 40 DJAB Cc1noc(C)c1CN(C1CC1)[C@H](C)c1ccccc1Cl 59334081 QGHJBQVZHCQRMN-GFCCVEGCSA-N 304.821 4.670 0 40 DJAB C[C@H](c1ccc(C(F)(F)F)cc1)[S@@](=O)c1cccs1 95971729 GIHVYPRKMZUQCN-HOGDKLEQSA-N 304.358 4.636 0 40 DJAB C[C@@]12CC3CC(NC(=O)c4ccc(Cl)cc4)(C1)C[C@@](C)(C3)C2 100980786 WBCPAPFJGGHACD-BHJVWRQASA-N 317.860 4.819 0 40 DJAB Cc1cc(-c2cc3ccccc3oc2=O)ccc1Br 216939365 FFEJUWQMICQPEN-UHFFFAOYSA-N 315.166 4.531 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@H](C)Sc1ccc(C)cc1 223438487 QXXUGFJMQRHCBE-HOTGVXAUSA-N 307.503 4.808 0 40 DJAB CCNCc1c(C)n(C(C)C)c2ccc(O[C@H](C)CC)cc12 223764834 LUCGZTCESKNVBT-CQSZACIVSA-N 302.462 4.817 0 40 DJAB CC[C@H](C)NC(=O)c1ccc(CSCc2ccccc2)cc1 408776187 UXQKZWNBTGCFPT-HNNXBMFYSA-N 313.466 4.648 0 40 DJAB CCCCCCSc1nc2ccc(NC(C)=O)cc2s1 1573694 YQBJGMZTQBUEBK-UHFFFAOYSA-N 308.472 4.927 0 40 DJAB COc1ccc2c(c1)CCC1=CC3(CC[C@]12C)SCCS3 1630503 ZVALSGVHMXNGPY-QGZVFWFLSA-N 318.507 4.796 0 40 DJAB CCCC[C@H](CC)CNC(=O)c1ccc(Cl)c(Cl)c1 2086037 YCRITBWZCQVIEA-NSHDSACASA-N 302.245 4.940 0 40 DJAB O=C(Nc1ccccc1)[C@@H]1CCCC/C1=C\Cc1ccccc1 3847933 IHYKLLGXCYWZBO-BONDDZEJSA-N 305.421 4.984 0 40 DJAB COc1ccc(C)cc1Nc1nc(C)nc2c1oc1ccccc12 5164000 RNLXDNQZNKUDCT-UHFFFAOYSA-N 319.364 4.745 0 40 DJAB Cc1c(Cl)cccc1NC(=O)Nc1cn(C)c2ccccc12 5265849 LLQCEQAIKHJXFJ-UHFFFAOYSA-N 313.788 4.784 0 40 DJAB C[C@H](NC(=O)c1cccc(F)c1)c1ccc(Cl)cc1Cl 6640281 BJZWJGIFCFSXIN-VIFPVBQESA-N 312.171 4.624 0 40 DJAB CCCCCCNCc1cc(Br)ccc1OCC 7260989 CPPQWEQEYMAJTK-UHFFFAOYSA-N 314.267 4.518 0 40 DJAB Cc1cccc(CCCNC(=O)CCc2ccc(C(C)C)cc2)c1 13668631 XFMHLFSUZZYDRG-UHFFFAOYSA-N 323.480 4.800 0 40 DJAB Clc1ccccc1-c1nc2scc(-c3ccccc3)n2n1 19927769 DJCDSYSOIXWFMD-UHFFFAOYSA-N 311.797 4.778 0 40 DJAB CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(Cl)ccc1O2 37633323 HVKJBDSEBQHXFO-LJQANCHMSA-N 311.812 4.870 0 40 DJAB Cc1ccc([C@H](C)NC(=O)Nc2cccc(Cl)c2)cc1C 59186538 HTRQLUCMYCXWLK-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB Cc1ccc(C)c(NC(=O)c2ccc(-c3csc(C)n3)cc2)c1 64677365 CRLGOGSNLYYKSY-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB CCCCc1ccc(-c2cc(C3(C(=O)O)CCCC3)no2)cc1 72220619 QXGVMGDHTLZZRD-UHFFFAOYSA-N 313.397 4.581 0 40 DJAB CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(=O)C[C@@]4(C)CC[C@@H]32)C1 118934588 YWQFPAUGLVZHQW-JWLCQNFESA-N 302.458 4.533 0 40 DJAB CC(C)(C)c1ccc2oc(Cc3cc(F)cc(F)c3)nc2c1 199797669 MEUDYLIEAUTANZ-UHFFFAOYSA-N 301.336 4.994 0 40 DJAB Cc1ccccc1O[C@H](C)C(=O)Nc1c(C)cccc1C(C)C 216239491 OYOHNQFMKXSXTO-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB CCNCc1c(C)n(CC(C)C)c2ccc(O[C@@H](C)CC)cc12 223765035 BVPNINSQWBCEMX-HNNXBMFYSA-N 316.489 4.893 0 40 DJAB CC(C)C[C@H](NC(=O)Cc1cccc(Cl)c1)c1ccccc1 224121886 OGFRTVPIJIWGTO-SFHVURJKSA-N 315.844 4.786 0 40 DJAB CC(C)Oc1ccc(NC(=S)NC2(C(C)C)CCCC2)cc1 225867288 HQIWDHLGORXXHS-UHFFFAOYSA-N 320.502 4.729 0 40 DJAB CC(C)CC(=O)c1ccc(COc2cc(F)ccc2F)cc1 575242835 OVMGRVXUDPRIEQ-UHFFFAOYSA-N 304.336 4.773 0 40 DJAB CC[C@@H](c1ccccc1)n1cc[n+]([C@@H](CC)c2ccccc2)c1 1988185008 HSPKQFRWKITTQK-SFTDATJTSA-N 305.445 4.774 0 40 DJAB O=C(COc1ccccc1)NC1CCCCCCCCCCC1 37940 AABQOEXETDTNJN-UHFFFAOYSA-N 317.473 4.855 0 40 DJAB Cc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)c(C)c1 510743 MSDVTEKYTCGYGK-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)oc1ccccc12 4935370 NKVVWHDXYCSGQJ-UHFFFAOYSA-N 319.335 4.906 0 40 DJAB CCC[C@H]1C[C@H](C)C(=O)N2CCCc3c([nH]c4ccccc34)[C@]12C 6783519 AMKZPZBZAJMOGE-GXZWQRSESA-N 324.468 4.614 0 40 DJAB CCc1cccc(C)c1NC(=O)Cc1ccc2ccccc2c1 7653375 ZXAFQKIEDQXYPB-UHFFFAOYSA-N 303.405 4.892 0 40 DJAB O=C1CCCN1c1ccccc1NCc1cccc2ccccc12 11618318 LDNMNJCZLTZZHM-UHFFFAOYSA-N 316.404 4.579 0 40 DJAB O=C(O)/C=C/c1ccccc1OCc1cccc2ccccc12 11956585 KYUUPAUVXJSWQY-OUKQBFOZSA-N 304.345 4.517 0 40 DJAB Cc1ccccc1NC(=O)c1ccc(-c2ccccc2)nc1C 12974598 BXSRWCRMFADXNT-UHFFFAOYSA-N 302.377 4.618 0 40 DJAB CCN1C(=O)[C@@H](Cc2oc3c(C)cccc3c2C)c2ccccc21 15018012 XLYAOJIUTXEXAC-KRWDZBQOSA-N 319.404 4.742 0 40 DJAB O=C(Nc1cccc2ccccc12)N1CC[C@H]2CCCC[C@H]2C1 16544922 QCTKFFQCFGWNQO-WBVHZDCISA-N 308.425 4.884 0 40 DJAB CC/C=C/C[C@H](O)/C=C/C=C/C/C=C/C/C=C/CCCC(=O)O 33838758 WLKCSMCLEKGITB-MULDSCIVSA-N 318.457 4.964 0 40 DJAB Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=O)[C@@H]2C)cc1 57218383 ORKDRKWSOGIHNW-XNFNUYLZSA-N 307.437 4.530 0 40 DJAB CCc1oc2ccccc2c1CNCc1cc2ccccc2[nH]1 58473847 CRTWJJSCMYSZRE-UHFFFAOYSA-N 304.393 4.766 0 40 DJAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=S)Nc2ccc(Cl)cc2)C1 100984436 JKNGTNSPXUZZEM-PBHICJAKSA-N 322.905 4.937 0 40 DJAB CCC1(CC)C[C@H](NC(=O)c2cccc(C)c2)c2ccccc2O1 223733735 SQHIOIINEKZOLX-SFHVURJKSA-N 323.436 4.807 0 40 DJAB COc1ccccc1NC(=O)CCc1ccc(Cl)c(Cl)c1 225322702 ALZYHJQQXIFCSJ-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB CC(C)CCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 225379784 DXZMUXQFULACEU-UHFFFAOYSA-N 324.799 4.691 0 40 DJAB Cc1cc(N)c(NC(=O)c2ccc(C(C)C)cc2)cc1Cl 226346829 FESCXIZBMUEARL-UHFFFAOYSA-N 302.805 4.606 0 40 DJAB Cc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1Cl 386396 JRUUQXBDIKAAIZ-UHFFFAOYSA-N 311.715 4.502 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)NC1CCCCC1 1006345 NODBCVLXJIEPHI-UHFFFAOYSA-N 307.437 4.658 0 40 DJAB CC(C)(C)c1ccc(OCC(=O)c2ccc(Cl)cc2)cc1 1382777 XCUKKKYLSJVLAL-UHFFFAOYSA-N 302.801 4.899 0 40 DJAB CCCCc1c(C)nc2ccc(C(=O)OCC)cc2c1Cl 2289751 PKFCSGYNGBUYOB-UHFFFAOYSA-N 305.805 4.716 0 40 DJAB Cc1ccc(C)c(NC(=S)Nc2ccccc2OC(F)F)c1 2638194 QAMAKDXUCYSCGN-UHFFFAOYSA-N 322.380 4.714 0 40 DJAB Cc1cc(Nc2ncc(Cl)cc2Cl)n(-c2ccccc2)n1 3366156 WYPADKGCSMFVPQ-UHFFFAOYSA-N 319.195 4.626 0 40 DJAB CCSC1=NC(/C=C/c2ccc(Cl)cc2)=CC(C)(C)N1 4001980 QAUQMECAJLEXFZ-JXMROGBWSA-N 306.862 4.728 0 40 DJAB O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1Cl 6608918 XUKVOTRETSHMTI-UHFFFAOYSA-N 313.756 4.907 0 40 DJAB CC(C)[C@H](CCNCc1ccccn1)c1ccc(Cl)cc1 6672480 WIUJOZTZDSBSCB-SFHVURJKSA-N 302.849 4.655 0 40 DJAB CC(C)c1ccc([C@@H](C)NC(=O)/C=C/c2ccccc2F)cc1 6763127 BEPBABOUEMVONB-RDRICISKSA-N 311.400 4.840 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(Cl)cc1 44843980 MREMIIIVLWROHT-INIZCTEOSA-N 317.816 4.753 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C)c(C)c1 44904812 YRPUWZUVECCCHP-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CC(C)Oc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1 49227287 ZGQDGSMBRFMLNR-UHFFFAOYSA-N 307.752 4.519 0 40 DJAB Cc1cc([C@@H]2CCCCN2CC(C)C)cnc1N1CCCCC1 72219182 ZEOFKUFMWKMMLC-IBGZPJMESA-N 315.505 4.563 0 40 DJAB Cc1ccc(-c2nc3cc(Br)cc(Cl)c3[nH]2)cc1 216913507 YCBYRQCGMRFXGE-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB O=C(CCc1ccc(Cl)cc1)NCc1ccc2ccccc2c1 222821935 DHTVJZVUGMWHIP-UHFFFAOYSA-N 323.823 4.742 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](CC)c2ccccc2C)cc1C 224717321 CCVMJSUOJOERLB-SFHVURJKSA-N 311.425 4.583 0 40 DJAB C[C@]12CC[C@@H]3[C@H](CC[C@]4(C)CC(=O)CC[C@]34C)[C@H]1CCC2=O 245238843 BOLVXTPWFMQDIH-HKIKYGAMSA-N 302.458 4.557 0 40 DJAB COc1ccc([C@@H]2CCC[C@H](CCc3ccc(O)cc3)O2)cc1 1581509 VKLGDLFSGNHXAV-UXHICEINSA-N 312.409 4.644 0 40 DJAB biogenic,in-vitro O=C(CC(CC(=O)c1ccccc1)c1ccco1)c1ccccc1 1605958 CKJCAUHBVXEYNT-UHFFFAOYSA-N 318.372 4.909 0 40 DJAB Cc1cc(C)cc(NC(=O)CSc2c(C)[nH]c3ccccc23)c1 2718329 ABWYFUGQALNGNB-UHFFFAOYSA-N 324.449 4.824 0 40 DJAB O=C(O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@@H](c1ccccc1)N2 3906217 PEIGAFLQZLAFNK-WHHUABKHSA-N 319.404 4.681 0 40 DJAB Cc1ccc(NC(=O)CSc2c[nH]c3ccccc23)c(C)c1 3912787 NYWSGKYDVBUJOX-UHFFFAOYSA-N 310.422 4.516 0 40 DJAB Cc1ccc(CN(CCc2ccccc2)Cc2ccccc2)o1 4682157 JCASRINAHJPSDP-UHFFFAOYSA-N 305.421 4.833 0 40 DJAB CCC[C@H]1O[C@](C)(CCc2ccc(OC)cc2)OC[C@@H]1CC 4783543 FJESNYDLIVHHTL-QXAKKESOSA-N 306.446 4.586 0 40 DJAB C[C@H]1C=C[C@@H](C)[C@H](C(=O)c2ccccc2)[C@@H]1C(=O)c1ccccc1 5085546 URBRMKMYZLDTHF-OBMJPTGESA-N 318.416 4.827 0 40 DJAB CC(C)(C)c1ccccc1NC(=O)c1cnc(Cl)c(Cl)c1 6232476 GUZCBJDPDXCUKD-UHFFFAOYSA-N 323.223 4.938 0 40 DJAB O=C(Cc1cccc(F)c1)Nc1ccc(Oc2ccccc2)cc1 6586817 WBNSFCSCUNZYQL-UHFFFAOYSA-N 321.351 4.799 0 40 DJAB O=C(O)c1cccc(CSc2cc(Cl)cc(Cl)c2)c1 11890736 LILGNWTYJZBYGI-UHFFFAOYSA-N 313.205 4.984 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2c(C)cc(C)cc2Cl)cc1 12755033 BXPCYQKDSXDYJV-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)s1 12858566 NECGBEZDSXBXID-UHFFFAOYSA-N 321.829 4.620 0 40 DJAB Cc1ccc(F)c(Nc2nc(C(F)(F)F)nc3ccccc23)c1 12875073 HZDNUFOFZXCPMC-UHFFFAOYSA-N 321.277 4.840 0 40 DJAB CC(C)C[C@@H](NC(=O)CSc1ccccc1)c1ccccc1 20489215 WGIJVXJNCIWMNM-GOSISDBHSA-N 313.466 4.682 0 40 DJAB CC[C@@H](C)C(=O)Nc1nc(-c2c(C)[nH]c3ccccc23)cs1 22468068 BTPRTQFYFRAZHH-SNVBAGLBSA-N 313.426 4.584 0 40 DJAB Cc1nc2ccccc2n1C(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C 26964844 JTIWJAYMDDYRDS-IINYFYTJSA-N 323.223 4.576 0 40 DJAB CC(C)c1ccccc1NC(=O)N(C)Cc1cccc(F)c1 40097315 QPVPYCODYXYPMW-UHFFFAOYSA-N 300.377 4.613 0 40 DJAB Cc1cc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c(Cl)n1 40816427 UFZBGJXKYUVUAF-UHFFFAOYSA-N 318.848 4.507 0 40 DJAB Cc1ccc(NC(=O)NC2CCC(C(F)(F)F)CC2)c(C)c1 43142910 STKFAQPOSCBTDT-UHFFFAOYSA-N 314.351 4.546 0 40 DJAB Cc1cc([C@H]2CCCN2C(=O)Nc2cccc3ccccc23)no1 45030643 PQFOKUMRCPKORE-GOSISDBHSA-N 321.380 4.505 0 40 DJAB COc1c(Cl)cc(C(C)(C)C)cc1C(=O)NC1CCCCC1 72206530 WFHZMJXZFOETNO-UHFFFAOYSA-N 323.864 4.709 0 40 DJAB Cc1cc2nc(-c3ccccc3Br)oc2cc1C 73639054 MUHCZKNPYQPDPC-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB Cc1ccc2nc(-c3ccccc3Br)oc2c1C 73639059 VMQRCATUTXSKMO-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB CCOc1ccc2nc(Cl)c(Br)c(Cl)c2c1 95098246 LQLMCBMQQJFIBA-UHFFFAOYSA-N 321.001 4.703 0 40 DJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1 113951300 XXHDUDMBLKIPIL-LJQANCHMSA-N 305.377 4.636 0 40 DJAB Cc1ccc(CC(=O)Nc2ccc(OC3CCCC3)cc2)cc1C 218806832 FYSMDZSAJAOHTC-UHFFFAOYSA-N 323.436 4.806 0 40 DJAB CCOc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2C)cc1C 224052695 DYYIWESNWNQZCR-MRXNPFEDSA-N 311.425 4.502 0 40 DJAB CC[C@@H](C)NC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 224892511 KRAVWYWQXXRNLZ-CQSZACIVSA-N 320.392 4.537 0 40 DJAB CCc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCCC3)cc1 225636255 VVAOUPAAUJBMBJ-HNNXBMFYSA-N 307.437 4.619 0 40 DJAB Cc1ccc(CC(=O)N[C@@H](C)CC(C)(C)c2ccccc2)c(C)c1 225836865 WCTPZTFPADGPJK-SFHVURJKSA-N 323.480 4.719 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 260492772 UYGGMNNTDHZALQ-GVAFMPQTSA-N 323.889 4.516 0 40 DJAB CC[C@H](C(=O)c1cccc(OC(F)(F)F)c1)c1ccccc1 317805015 SJOINSBBRSZQPX-HNNXBMFYSA-N 308.299 4.962 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1O 364377 QOHHXQBRVNHFKH-OAHLLOKOSA-N 311.425 4.641 0 40 DJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(C)ccc2C)cc1 505808 OFOQQXWOICEKKR-OAHLLOKOSA-N 311.425 4.834 0 40 DJAB Cc1cc(C)c(NC(=O)c2ccc3ncsc3c2)c(Cl)c1 3326052 KKKDINXTLSFNGA-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB Cc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C(C)C)cc2)c1 5602886 WXOWBZHTERXTAN-UHFFFAOYSA-N 320.392 4.669 0 40 DJAB C[C@]1(c2ccc(Cl)cc2)OC(=O)c2c1ccc1ccccc21 5742895 LRDHDYIGTGAHMH-LJQANCHMSA-N 308.764 4.927 0 40 DJAB CCCCC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC 5783242 TXXLNSFJTZKNCK-AWEZNQCLSA-N 319.228 4.884 0 40 DJAB C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc2ccccc2c1 6652097 GHDYTNSWCZYFAC-CQSZACIVSA-N 323.823 4.913 0 40 DJAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1C 13582312 RLLLFMCRHQXGEV-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB COc1cccc(CN[C@@H](C)c2cccc3ccccc23)c1OC 22787582 MCOGFDMCYSLUBQ-HNNXBMFYSA-N 321.420 4.708 0 40 DJAB Cc1c(N)cccc1-c1nc2cccc(Cc3ccccc3)c2o1 57352781 PIMYRATXPGDJBM-UHFFFAOYSA-N 314.388 4.976 0 40 DJAB CCOc1c(Cl)cc(Cl)cc1CNCc1cccs1 59312552 YIPZFGFVYOAAQG-UHFFFAOYSA-N 316.253 4.743 0 40 DJAB Nc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1Cl 73634756 MJFUQGCKFWICGG-UHFFFAOYSA-N 312.587 4.772 0 40 DJAB CC[C@@H](NC(=O)CCc1ccccc1Cl)c1ccc(C)cc1 220017346 FUUGNHPABOSPRC-GOSISDBHSA-N 315.844 4.849 0 40 DJAB S=C(Nc1ccc2sncc2c1)NC1CCCCCCC1 225173433 PVZMCHUNOKHBHZ-UHFFFAOYSA-N 319.499 4.696 0 40 DJAB CCC[C@H](C(=O)OC)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260616162 GFOMOMHXHVTHTQ-MLGOLLRUSA-N 323.864 4.774 0 40 DJAB Cc1ccc(CNc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1 3329206 KWZWRSNQTXKGRH-ZDUSSCGKSA-N 323.465 4.737 0 40 DJAB O=C1/C(=C/c2ccc(-c3ccccc3)s2)N=C2CCCCCN12 12588886 HZXOXZRWSQAVEH-SSZFMOIBSA-N 322.433 4.571 0 40 DJAB Cc1cc(O[C@@H](C)c2nc3ccc(F)cc3[nH]2)ccc1Cl 16903983 OMTHLFGWDSHXNF-JTQLQIEISA-N 304.752 4.804 0 40 DJAB Nc1nc2c(c(-c3ccccc3)n1)CCC/C2=C\c1ccccc1 40385497 OQSSRGIHNKMGNU-SAPNQHFASA-N 313.404 4.603 0 40 DJAB Clc1ccc(Cl)c(NCc2nnc(-c3ccccc3)o2)c1 48132424 NWZLVMGDSDIFGJ-UHFFFAOYSA-N 320.179 4.656 0 40 DJAB CCN(CC)C(=O)/C(=C/c1ccccc1Cl)c1ccccc1 103293758 QDASWNLAOGAPCX-SAPNQHFASA-N 313.828 4.749 0 40 DJAB Cc1ccc(S[C@@H](Cc2ccc(Cl)cc2C)C(=O)O)cc1 225075527 LCMGYWGOXHMTRI-INIZCTEOSA-N 320.841 4.745 0 40 DJAB COc1ccccc1NC(=O)CCc1ccc(Cl)cc1Cl 225367687 NYVITMJNKKERHJ-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB COC(=O)[C@H](C(C)C)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C 260612897 BVVWVCXBFZVGSV-QAPCUYQASA-N 317.473 4.593 0 40 DJAB C[C@@H]1CCC(C)(C)C[C@H]1NC(=O)c1ccc(F)c2ccccc12 409013572 BLHHODDDSUBJSG-FZKQIMNGSA-N 313.416 4.924 0 40 DJAB CC(C)CC(=O)N1CCCCCCCCNCc2ccccc21 643587540 HLEACHCHWSDXBO-UHFFFAOYSA-N 316.489 4.510 0 40 DJAB Cc1ccc2nc(-c3cc4ccccc4o3)cc(C(=O)O)c2c1 204485 GCHANJPFHUANLT-UHFFFAOYSA-N 303.317 4.655 0 40 DJAB Cc1ccccc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1 385299 YIZRIDFBMZXYNA-UHFFFAOYSA-N 304.271 4.731 0 40 DJAB CCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 551445 PDJQKRNWRAMKJH-UHFFFAOYSA-N 305.208 4.954 0 40 DJAB COc1ccc(CCCC(=O)Nc2cc(C)ccc2C)c(C)c1 565868 DMRHTSASSJTNHJ-UHFFFAOYSA-N 311.425 4.582 0 40 DJAB Cc1cccc(C)c1OCC(=O)Nc1cc(Cl)cc(Cl)c1 574434 VFRIKXXTLAQKOH-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB Cc1ccc(-c2nnc([C@H](C)N(C)Cc3ccccc3C)o2)cc1 8325300 JTOPHLUTGSKKFP-INIZCTEOSA-N 321.424 4.546 0 40 DJAB CCc1ccc(CCC(=O)Nc2cccc3ccccc23)cc1 10313921 MAGMSBLSOKRIIO-UHFFFAOYSA-N 303.405 4.974 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2cc(C)ccc2C)c(C)c1 13931393 NMKWMGMDNSKYNB-INIZCTEOSA-N 312.482 4.968 0 40 DJAB CC[C@@H](CNC(=O)Cc1ccc2ccccc2c1)c1ccccc1 18152925 XBTBAALEWCVRDQ-SFHVURJKSA-N 317.432 4.692 0 40 DJAB CC(C)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 36644140 ZJDTZGHBTHDREM-UHFFFAOYSA-N 315.372 4.764 0 40 DJAB COc1ccc(Nc2ncc(C(F)(F)F)cc2Cl)cc1 42784052 ZVXVDTMDSHMUIX-UHFFFAOYSA-N 302.683 4.506 0 40 DJAB C[C@@H]1CCCCN1C(=O)c1ccc(-c2cccc(Cl)c2)o1 59843417 BBYXWCCNHLTJCQ-GFCCVEGCSA-N 303.789 4.615 0 40 DJAB C[C@H](c1cc2ccccc2o1)N(C)Cc1cnoc1-c1ccco1 89904637 IQYQPQKARUPPNH-CYBMUJFWSA-N 322.364 4.874 0 40 DJAB Cc1cc(NCc2ccc(Cl)nc2)ccc1C(F)(F)F 95407794 PXCFXJKEDQXYSS-UHFFFAOYSA-N 300.711 4.674 0 40 DJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1 216238197 NVGPFPRNRHGPST-GOSISDBHSA-N 305.377 4.636 0 40 DJAB CCc1ccc(CC(=O)N[C@@H](C)CC(C)(C)c2ccccc2)cc1 222566879 RSLBMUZEXNTUAN-KRWDZBQOSA-N 323.480 4.664 0 40 DJAB CC(C)C(NC(=O)CCc1ccc(Cl)cc1Cl)C(C)C 225368715 DYEFKWJGMOQSLO-UHFFFAOYSA-N 316.272 4.723 0 40 DJAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C)c1 225620257 RPJCRJQGGGGHDJ-LJQANCHMSA-N 321.461 4.564 0 40 DJAB CC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 245239066 FBMMXOLGRMTVQU-CAKNGTBZSA-N 316.485 4.803 0 40 DJAB CC(C)Cn1c(SCc2ccccc2)nnc1-c1ccccc1 409105848 LJGWQMKLDQXQDW-UHFFFAOYSA-N 323.465 4.893 0 40 DJAB COc1ccccc1O[P@@](C)(=O)Nc1ccc(Cl)cc1 326153 BHGODEKGKDSMTH-HXUWFJFHSA-N 311.705 4.662 0 40 DJAB CCOc1ccccc1[C@@H]1Nc2c(C)cccc2-c2cc(C)nn21 818112 LKOYDAGUJRDNDI-HXUWFJFHSA-N 319.408 4.538 0 40 DJAB Cc1ccc(-c2csc(N(C)C(=O)c3cccc(C)c3)n2)cc1 932640 KGGHXIITRPHJSC-UHFFFAOYSA-N 322.433 4.704 0 40 DJAB C=C1OC(c2ccc(F)cc2)=Nc2c1c(C)nc1ccccc21 1075422 GELCRIZFYWNEKG-UHFFFAOYSA-N 304.324 4.762 0 40 DJAB CCCC(=O)Oc1ccc(-c2ccc(Br)cc2)cc1 1621412 QAJKWNJRDAPVRB-UHFFFAOYSA-N 319.198 4.822 0 40 DJAB Cc1ccc(C)c(CCC(=O)c2cccc(Br)c2)c1 2517538 FXZRMAWFHMFVQS-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB CC[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 5529141 MZRZIDNDIZYVMP-FUHWJXTLSA-N 312.800 4.620 0 40 DJAB CC(C)c1nc2sc3c(=S)nc[nH]c3c2c2c1CCCC2 5822554 LHKGFCZMTYYXCM-UHFFFAOYSA-N 315.467 4.904 0 40 DJAB Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1C(=O)O)N2 6962719 FSQNGDOCRZYRQM-QEEYODRMSA-N 319.404 4.828 0 40 DJAB CC(C)C[C@H](NC(=S)Nc1ccc(F)cc1)c1ccccc1 8085031 BBRJUBSCDMLJHV-KRWDZBQOSA-N 316.445 4.900 0 40 DJAB O=C(CCc1ccc(-c2ccccc2)o1)Nc1ccc(F)cc1 8291811 UWSYGOOIKDXJNP-UHFFFAOYSA-N 309.340 4.657 0 40 DJAB CC(C)Oc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 10715429 ZRADCOOTGRPYLS-UHFFFAOYSA-N 304.777 4.771 0 40 DJAB O=C(Nc1cccc2cccnc12)c1cccc(C(F)(F)F)c1 12798705 QDFRMMKPHPTTNS-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB Cc1cccc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)c1C 12997853 JJPFGJXAMNERAA-UHFFFAOYSA-N 322.408 4.615 0 40 DJAB Cc1cccc(NC(=O)N(C2=NCCC2)c2ccc(C)c(C)c2)c1 16689858 FDNOKDOQENNIHM-UHFFFAOYSA-N 321.424 4.843 0 40 DJAB Cc1ccc(NC(=O)N(C2=NCCC2)c2cc(C)cc(C)c2)cc1 17042302 JQLIQDHYCQGZMG-UHFFFAOYSA-N 321.424 4.843 0 40 DJAB CC(C)COc1ccc(CNCc2ccccc2Cl)cc1 19737611 MZMKRMJJYZMUAB-UHFFFAOYSA-N 303.833 4.665 0 40 DJAB COc1ccc([C@H](CC(C)C)NC(=O)Nc2ccccc2)cc1 20494009 HBRDNIIYJZKYBU-SFHVURJKSA-N 312.413 4.604 0 40 DJAB Cc1ccc(-c2ccccc2Nc2nc(C(=O)O)cs2)cc1 27914116 TYDLWHRCATVSLE-UHFFFAOYSA-N 310.378 4.560 0 40 DJAB CCC1CCC(N(C)C(=O)Nc2ccccc2OC(C)C)CC1 71186263 HCCBBDROYNGXHS-UHFFFAOYSA-N 318.461 4.906 0 40 DJAB CCc1ccc(NC(=O)[C@H](CC)Oc2ccc(CC)cc2)cc1 113969007 ZFFUTOUSAVYTTR-IBGZPJMESA-N 311.425 4.608 0 40 DJAB C[C@H](CNC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccccc1 224039715 BSGJGWPSUJJBBC-QGZVFWFLSA-N 323.480 4.837 0 40 DJAB CCc1ccc(CC)c(CNC(=O)CCc2ccc(C)c(C)c2)c1 225040799 QAAMEMQSEMJDLR-UHFFFAOYSA-N 323.480 4.677 0 40 DJAB CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(OC)cc1 90184 MNKMQHXNIIDBOM-UHFFFAOYSA-N 323.392 4.549 0 40 DJAB CC(C)(C)c1cc(OC(=O)c2ccccc2Cl)ccc1O 363943 YOCKGXPDVDOQBC-UHFFFAOYSA-N 304.773 4.562 0 40 DJAB Fc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1 1402089 YZNVRCSSXIMAAC-UHFFFAOYSA-N 300.720 4.728 0 40 DJAB CC(C)(C)C1CCC(C(=O)NCc2ccccc2Cl)CC1 3459991 YDBSKLIYSCTELC-UHFFFAOYSA-N 307.865 4.809 0 40 DJAB Cc1ccc(C)c(NC(=O)Cc2ccc(Cl)cc2Cl)c1 3597976 HFMMSQVTXVUPHO-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB Cc1cccc(NC(=O)Cc2ccc(Cl)cc2Cl)c1C 3598402 MOKFGGVSJWPCDY-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB Cc1cccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)c1 4071300 KZACTFUJXVGYCU-UHFFFAOYSA-N 317.801 4.902 0 40 DJAB COc1ccc2nc(C)cc(N[C@H](C)CCc3ccccc3)c2c1 6949284 ATSSIELEUUCNCW-OAHLLOKOSA-N 320.436 4.985 0 40 DJAB COc1ccc(-c2ccc(CNC3CCCC3)o2)cc1Cl 7539573 JWFRFKJRIPCQHG-UHFFFAOYSA-N 305.805 4.641 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1 8479810 KQCZCPGGHJGDMF-MRXNPFEDSA-N 311.425 4.580 0 40 DJAB O=C(Nc1cccc2cccnc12)c1cc2cc(Cl)ccc2o1 8942500 SYUMQYNKUPWAEW-UHFFFAOYSA-N 322.751 4.887 0 40 DJAB CCc1ccc(C(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1 9064438 AQTYOQAAGYXKET-MRXNPFEDSA-N 322.452 4.880 0 40 DJAB O=C(c1ccco1)N(Cc1cccs1)c1ccccc1Cl 27663587 QILSAMWYNYABOF-UHFFFAOYSA-N 317.797 4.842 0 40 DJAB c1ccc([C@H](NC[C@H]2C[C@@H]2c2ccccc2)c2ccncc2)cc1 95981659 IKMIORSJIUAYGD-VSKRKVRLSA-N 314.432 4.564 0 40 DJAB Cc1ccc(C)c(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c1 223462138 BWWACVIDAOAUQP-SFHVURJKSA-N 309.453 4.649 0 40 DJAB Cc1cc(C)cc(C[C@@H](Sc2ccc(Cl)cc2)C(=O)O)c1 225037931 GIDVCZNUQTZBLZ-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB CSc1ccccc1C(=O)Nc1c(Cl)cccc1Cl 408574967 DTSICTBKOIKCHR-UHFFFAOYSA-N 312.221 4.968 0 40 DJAB CCOc1ccc(NCc2ccc(OCC)c(Cl)c2)cc1 409113726 DZDPVBDSAZTAGT-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB CC(C)[C@@H](NCC[C@@H]1CCOC1)c1ccc(Cl)c(Cl)c1 544372921 FHQWISZWYUVTPF-MLGOLLRUSA-N 316.272 4.707 0 40 DJAB O=C(CC12CC3CC(CC(C3)C1)C2)NC1CCCCCCC1 4651043 ZETOUORWUJYGSI-UHFFFAOYSA-N 303.490 4.822 0 40 DJAB CSc1ccccc1NC(=O)CSCc1cccc(C)c1 7208810 LEODOMWYTBNAFP-UHFFFAOYSA-N 317.479 4.589 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@H](C)Oc1ccc(F)c(Cl)c1 8746123 HMZOJQJNVYTPBF-LBPRGKRZSA-N 321.779 4.502 0 40 DJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccccc2C(C)C)c1 9695546 HEGIUIHGUBFENJ-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB Cc1cc(C)c(C)c(OCCCCCCNCc2ccco2)c1 12860983 BUEXFYIWKNAMGA-UHFFFAOYSA-N 315.457 4.934 0 40 DJAB O=C(Nc1cccc(OC2CCCC2)c1)c1ccc(F)cc1F 12896405 UAJUDPSBHOZFLN-UHFFFAOYSA-N 317.335 4.539 0 40 DJAB Cc1ccc(-c2nc(CSc3nnc(C)s3)cs2)cc1 14067043 UZGKBAPMDSBEJI-UHFFFAOYSA-N 319.480 4.571 0 40 DJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(C)c1 20493789 PPSPPNCSKBRAMP-IBGZPJMESA-N 319.404 4.944 0 40 DJAB O=C(Nc1cccc2ccccc12)[C@H]1CCCc2ccccc21 24832020 VMNKRDJLXBMNCP-IBGZPJMESA-N 301.389 4.898 0 40 DJAB CC(C)N1CCCC[C@H]1c1cccnc1N(C)c1ccccc1 72214279 OPQVQKCEWMQBBU-IBGZPJMESA-N 309.457 4.785 0 40 DJAB CC(C)c1ccc(CN[C@H](c2ccc(F)cn2)C(C)C)cc1 95996310 BLZGGOXGDGNDGT-IBGZPJMESA-N 300.421 4.831 0 40 DJAB CNc1ccc2oc(-c3cc(Cl)c(OC)c(Cl)c3)nc2c1 226272087 NTSVMPVPGLVFBH-UHFFFAOYSA-N 323.179 4.852 0 40 DJAB Cc1ccn2c(NCc3ccccc3)c(-c3cccs3)nc2c1 319669 XDEIGCAPSMCKDA-UHFFFAOYSA-N 319.433 4.983 0 40 DJAB Cc1ccc(C)c2c(C(=O)O)cc(-c3ccc(Cl)s3)nc12 3756526 DPUFZNWNTNDUJM-UHFFFAOYSA-N 317.797 4.932 0 40 DJAB CC(=O)[C@H]1CC=C2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 4104908 HFSFNBGQQQIBMQ-NWYKGIACSA-N 316.485 4.515 0 40 DJAB biogenic,in-vitro O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccncc1 7002522 SYKGBLZTHHSTFU-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@@H](C)Sc1ccccc1 7814239 FFXQIVAJCQUOPD-CQSZACIVSA-N 313.466 4.931 0 40 DJAB CCc1ccc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1 9064437 AQTYOQAAGYXKET-INIZCTEOSA-N 322.452 4.880 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)Oc1ccccc1Cl 13709754 JNSHHIKKMSRATG-NSHDSACASA-N 324.207 4.708 0 40 DJAB Cc1ccccc1-n1c([C@@H]2C[C@@H]2c2ccccc2)n[nH]c1=S 16038779 BALZDSMVKZGXHP-HUUCEWRRSA-N 307.422 4.509 0 40 DJAB CN(C(=S)Nc1ccc(Cl)cc1Cl)C1CCCCC1 16211427 ULDHZDVJVCTCPG-UHFFFAOYSA-N 317.285 4.955 0 40 DJAB Clc1ccc(-c2ccc(NCCc3cccs3)nn2)cc1 20717262 RAKBUMXINLNBNM-UHFFFAOYSA-N 315.829 4.513 0 40 DJAB Cc1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)c1 23042823 WDQWIJHBRVTCKJ-CQSZACIVSA-N 318.420 4.853 0 40 DJAB O=C(Nc1cccc2ccccc12)N(Cc1ccco1)C1CC1 44258529 XCTCXOWQCDWQIA-UHFFFAOYSA-N 306.365 4.629 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c1 96586385 JBFZISWYQHDLMZ-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@H](C)Oc1ccccc1C(C)C 224421506 XSTVUIZQBCQDTN-DLBZAZTESA-N 319.489 4.910 0 40 DJAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)c1ccc(C)c(C)c1 224451436 PWGHFYZALJWUOZ-SFHVURJKSA-N 323.436 4.644 0 40 DJAB Cc1cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c(C)n1C 408676133 FXZUWGPYUISXQL-UHFFFAOYSA-N 319.408 4.638 0 40 DJAB O=C(CCCOc1ccc(Cl)cc1)NC1CCCCCCC1 408706436 SOKABGRDSQVDEZ-UHFFFAOYSA-N 323.864 4.728 0 40 DJAB O=C(Oc1cccc2cccnc12)c1ccc(Cl)c(Cl)c1 290846 ZPZTVZIMTHQFFD-UHFFFAOYSA-N 318.159 4.761 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 364972 FJHJFHNYKRCRBL-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)COc1ccc(C)c(C)c1 568905 PTZWTFZBHCEKLJ-AWEZNQCLSA-N 311.425 4.834 0 40 DJAB Cc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1C 3242518 OUIPGPMOOATOQE-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB CCc1cccc(C)c1NC(=O)Cc1c(F)cccc1Cl 4696333 AXMGYIJYGKRASM-UHFFFAOYSA-N 305.780 4.531 0 40 DJAB CCc1nc(Nc2ccccc2F)c2oc3ccccc3c2n1 5277988 IJFNNKZMNDRVAW-UHFFFAOYSA-N 307.328 4.821 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(F)cc1F 5670803 AGTFZFVWYKPCRB-UHFFFAOYSA-N 317.122 4.916 0 40 DJAB CN(Cc1cccs1)C(=O)c1ccc(-c2ccccc2)cc1 6405261 QAJWBJCXIYKWDH-UHFFFAOYSA-N 307.418 4.687 0 40 DJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc2ccccc2c1 8492552 YBSGTRGAOVJKET-GOSISDBHSA-N 323.367 4.775 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1cc(C)ccc1C 11637151 SCQQWFBVUWBIPH-IBGZPJMESA-N 311.425 4.716 0 40 DJAB CC(C)(C)N1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 13844864 MUPVPYGYQDGFPQ-GOSISDBHSA-N 304.393 4.512 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1 40994636 ICQZSBKKZICGAR-UHFFFAOYSA-N 322.452 4.557 0 40 DJAB O=[S@](Cc1ccc(Cl)cc1)Cc1cccc2ccccc12 58168088 BQYOQMMGLRBYDZ-NRFANRHFSA-N 314.837 4.942 0 40 DJAB Cc1c(Cl)cccc1N[C@@H](C)c1nnc(-c2ccccc2)o1 78595076 QPLWPTQTQQOVTK-LBPRGKRZSA-N 313.788 4.872 0 40 DJAB Cc1ccc(CCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 222940360 CUTNBYFIGOVWRO-KRWDZBQOSA-N 321.464 4.684 0 40 DJAB Cc1cccc(C)c1C[C@H](Oc1cccc2ccccc12)C(=O)O 225031935 OCBGHLXMFVEFGT-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)cc1 225402571 ZESUNNPXFHPRRG-INIZCTEOSA-N 311.425 4.833 0 40 DJAB Cc1ccc(NC(=S)NC2(c3cccs3)CCCC2)cc1 225841341 OUOJVLJNNXIWON-UHFFFAOYSA-N 316.495 4.812 0 40 DJAB COc1ccc(NC(=O)c2ccc(-c3ccccc3)o2)c(C)c1 543148718 NAFBDZYAGHXZIS-UHFFFAOYSA-N 307.349 4.516 0 40 DJAB CC1(C)C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1(C)C 126444 ITNPDGMCFCYOHQ-UHFFFAOYSA-N 319.754 4.980 0 40 DJAB Cc1cc(Cl)ccc1C(=O)c1ccc2ccccc2c1C(=O)O 1626400 QDRKMWOENMBRNY-UHFFFAOYSA-N 324.763 4.731 0 40 DJAB Cc1ccc(-c2nc(C)c(C(=O)Nc3ccccc3)s2)cc1 3547689 XWXQDLAMSAJVOP-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CCC(C)(C)NC(=O)Cc1coc2cc(C)c(C(C)C)cc12 3551705 ZHAVJRDTQJSICS-UHFFFAOYSA-N 301.430 4.712 0 40 DJAB CCc1ccccc1NC(=O)CSc1cccc2cccnc12 6960149 CQCINJJKGZALLL-UHFFFAOYSA-N 322.433 4.528 0 40 DJAB CCOc1ccccc1CN[C@@H](C)C12CC3CC(CC(C3)C1)C2 8325608 IEFSFPRMEMVZIL-SIHNGCNOSA-N 313.485 4.780 0 40 DJAB COc1ccc2[nH]c(C(=O)Nc3ccc(C(C)C)cc3)cc2c1 9483509 WVTBVURAMQBAMX-UHFFFAOYSA-N 308.381 4.552 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2cc(Cl)ccc2Cl)c1 10701093 VPJAXTKUOOCQBZ-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccccc1Cl 13709750 APSXSVTUHZIILB-NSHDSACASA-N 324.207 4.708 0 40 DJAB O=C(CCC1CCCC1)Nc1ccc(N2CCCCC2)cc1 15326621 LDAYRAQKZOXGJJ-UHFFFAOYSA-N 300.446 4.586 0 40 DJAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)Cc1cccc2ccccc12 21836744 QYDVHOIXPUXWNQ-HNNXBMFYSA-N 321.395 4.741 0 40 DJAB C[C@@H](Sc1ccccc1Cl)c1nc(-c2ccco2)no1 29738141 ZKSBQHYMBARTPL-SECBINFHSA-N 306.774 4.836 0 40 DJAB Fc1ccc(-c2nnc(NCc3ccco3)c3ccccc23)cc1 33012161 LZFKQXOJGXYEOJ-UHFFFAOYSA-N 319.339 4.641 0 40 DJAB Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@H]3C2)c(Cl)c1 40096892 IBSSGPIGMVYSAM-KGLIPLIRSA-N 306.837 4.692 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)Nc2ccc(Cl)cc2)c(C)c1 59186535 FYRKULCLXIOVQM-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB CC(C)CN1CCCC[C@@H]1c1cccnc1N1CCCCCC1 72216724 LMBNNZMVEKFEIJ-LJQANCHMSA-N 315.505 4.645 0 40 DJAB C[C@@H]1CSC(S[C@H](C)c2ccc(OC(F)F)cc2)=N1 89523430 NXDIYTKYIHESHN-RKDXNWHRSA-N 303.399 4.574 0 40 DJAB Cc1csc(SCc2cc(Cl)nc3ccccc23)n1 95945759 GVOPODZUMJAABG-UHFFFAOYSA-N 306.843 4.945 0 40 DJAB CCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O 111411551 DQHWXDMKGYBSRD-PFONDFGASA-N 312.450 4.872 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cc(F)ccc2C)c1 199721002 WKOMZXNQDLRSDH-UHFFFAOYSA-N 316.376 4.911 0 40 DJAB O=C(CCc1ccccc1)c1ccc(OC(F)(F)F)c(F)c1 575360409 FYZDLASMVAIBQX-UHFFFAOYSA-N 312.262 4.540 0 40 DJAB Cc1ccc2c(c1)c(C)c(C(=O)O)n2Cc1cccc(Cl)c1 585267664 SIGJCTQNANPGNB-UHFFFAOYSA-N 313.784 4.658 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1Cl 3549051 MGDQOFJMIPVVSJ-LLVKDONJSA-N 324.207 4.708 0 40 DJAB O=C(CCC1CCCC1)NCc1ccc2[nH]c3c(c2c1)CCCC3 4138173 TUGKPTOSSXIYOX-UHFFFAOYSA-N 324.468 4.633 0 40 DJAB Cn1c(-c2ccccc2)cn2cc(-c3cccc(Cl)c3)nc12 4678231 YGMGVYFOTDGUEA-UHFFFAOYSA-N 307.784 4.660 0 40 DJAB O=C(/C=C/c1ccc(-c2ccccc2)s1)Nc1nccs1 7061652 VNQFLDSFHOJQFQ-VQHVLOKHSA-N 312.419 4.524 0 40 DJAB CCCCCCC(=O)Nc1ccccc1SCCCC(=O)O 8732935 PULXXFCTLKZVJC-UHFFFAOYSA-N 323.458 4.552 0 40 DJAB CC(C)c1cc(C(=O)N[C@@H](C)c2ccccc2)c2ccccc2n1 14634178 RFIOVTJPOBVYEP-HNNXBMFYSA-N 318.420 4.849 0 40 DJAB CC(C)c1ccc(NC(=O)CSCc2ccccc2F)cc1 23410827 BJQNQEJQBCMVJF-UHFFFAOYSA-N 317.429 4.821 0 40 DJAB O=C(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)CCCC2 39897735 NYAXLYPGOHLSFL-UHFFFAOYSA-N 319.326 4.837 0 40 DJAB COC1=N[C@]2(C)C(C)=C(c3ccccc3)[C@]1(C)c1ccccc12 104235937 GYDWNULVKPTFRB-LEWJYISDSA-N 303.405 4.705 0 40 DJAB CCc1ccc(CCC(=O)N[C@H](C)c2ccc(CC)cc2)cc1 224429041 TZUIGUHEHCYEOF-MRXNPFEDSA-N 309.453 4.621 0 40 DJAB CCCCCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 225378013 POWOZVJNHJTDQC-UHFFFAOYSA-N 324.799 4.835 0 40 DJAB O=C(O)c1sc2cc(SC(F)(F)F)ccc2c1Cl 228940566 MHNOHSNVQSIVOU-UHFFFAOYSA-N 312.721 4.865 0 40 DJAB CC(C)CCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1 486101 KMBAGVYDPXHSPE-UHFFFAOYSA-N 308.377 4.885 0 40 DJAB biogenic Cc1cccc(C(=O)Nc2cccc(Cl)c2N2CCCC2)c1 6391256 VCXAJHPRAJKBNB-UHFFFAOYSA-N 314.816 4.501 0 40 DJAB CCc1ccc(C(=O)Nc2ccc(-c3nccs3)cc2)cc1 7684218 CIHDUFUHUVCJSX-UHFFFAOYSA-N 308.406 4.625 0 40 DJAB Cc1cc(C)c(NC(=O)CCSCc2ccccc2)c(C)c1 7685309 FUQJBXMVPZKBRM-UHFFFAOYSA-N 313.466 4.874 0 40 DJAB CCOc1ccc(/N=c2\scc(-c3ccc(C)cc3)n2C)cc1 12411702 GFXQXSSYRQPIBG-VXPUYCOJSA-N 324.449 4.693 0 40 DJAB CCc1ccc2c(CC(=O)NCCC3=CCCCC3)coc2c1 12777535 OHBADQRFAHGUCA-UHFFFAOYSA-N 311.425 4.544 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(OC(C)C)cc2)c(C)c1 20048985 DRSBAFAHASPXMR-MRXNPFEDSA-N 311.425 4.582 0 40 DJAB CSc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1 71761619 OMWNBYATUXKXAK-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB C[C@H](N(C)C(=O)Nc1cccc(OC2CCCC2)c1)C(C)(C)C 71850105 XHGORXFFPFBODC-AWEZNQCLSA-N 318.461 4.906 0 40 DJAB Cc1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 95094738 WCODYDYXOFEMQR-UHFFFAOYSA-N 313.198 4.815 0 40 DJAB Cc1ccc(C(=O)N[C@H](C)CC(C)(C)c2ccccc2)cc1C 223930007 QQEWCBIIPTZPQM-QGZVFWFLSA-N 309.453 4.790 0 40 DJAB O=C(CCc1ccc(Cl)cc1Cl)NC1CCCCCC1 225369906 QPKQUUJPQYCKSF-UHFFFAOYSA-N 314.256 4.765 0 40 DJAB Cc1cc(Br)cc(C)c1C(=O)C(C)(C)CCl 381602062 HMRXHIJEPQPAOV-UHFFFAOYSA-N 303.627 4.514 0 40 DJAB c1cncc([C@@H]2CCC[C@@H](Nc3cccc4ncccc34)C2)c1 502464453 SAIFODOXEFCUFM-NVXWUHKLSA-N 303.409 4.768 0 40 DJAB O=C(Nc1ccccc1)Nc1nc2c(Cl)cccc2s1 405816 ZARZCNYXORRQGQ-UHFFFAOYSA-N 303.774 4.594 0 40 DJAB Fc1ccc(Oc2cc(Cl)c(-c3ccccc3)nn2)cc1 1406798 MVECSHVVVDEMRT-UHFFFAOYSA-N 300.720 4.728 0 40 DJAB CCCOC(=O)[C@@]12CC(C)=C(C)C[C@H]1CCCc1ccccc12 2154242 CLBCEBCGAWBHAK-NQIIRXRSSA-N 312.453 4.960 0 40 DJAB CCCCCCc1ccc(C(=O)CCCC(=O)OCC)cc1 2580380 HSCOTGAWAQGWRQ-UHFFFAOYSA-N 304.430 4.726 0 40 DJAB Brc1ccc(-c2csc(-c3cccnc3)n2)s1 3353745 FOULJPYCSWAPRW-UHFFFAOYSA-N 323.240 4.696 0 40 DJAB Cc1csc(N(C(=O)c2ccc(F)cc2)c2ccccc2)n1 3554654 NVDPMKJDPJKVMN-UHFFFAOYSA-N 312.369 4.569 0 40 DJAB O=C(CCNc1ccc2oc3ccccc3c2c1)c1ccco1 5027289 FHQMVGNNWWYUPA-UHFFFAOYSA-N 305.333 4.864 0 40 DJAB CC[C@H](C)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1 6558977 OOAMWSBUCYKWTE-INIZCTEOSA-N 311.425 4.834 0 40 DJAB COc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1OC 8321200 YIEDAURFRDBIFY-XBXARRHUSA-N 315.756 4.669 0 40 DJAB CCc1cccc(NC(=O)c2csc(-c3ccsc3)n2)c1 12992532 OBWKDTBDUNSCGU-UHFFFAOYSA-N 314.435 4.686 0 40 DJAB CCOc1ccccc1NC(=O)Nc1cccc2c1CCCC2 17032124 SXNPDIMLJFHGSH-UHFFFAOYSA-N 310.397 4.608 0 40 DJAB O=C(CCc1cccs1)Nc1nc(-c2cccs2)cs1 32674687 FCUBUMWMIHUFCW-UHFFFAOYSA-N 320.464 4.504 0 40 DJAB CC[C@@H](C)Nc1ncccc1[C@@H]1CCCN1Cc1ccccc1 72213371 RKAGPTYFLJXVLF-APWZRJJASA-N 309.457 4.629 0 40 DJAB O=C(O)c1ccc([C@@H]2Nc3ccccc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1 100016990 DVOLXKYAEINDLB-ZVMONYEMSA-N 319.404 4.681 0 40 DJAB CC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118914950 FBMMXOLGRMTVQU-XVYLQWLCSA-N 316.485 4.803 0 40 DJAB Cc1cccc(C)c1C[C@@H](Oc1cccc2ccccc12)C(=O)O 225031891 OCBGHLXMFVEFGT-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB CCCC[C@](C)(OC)C(=O)Nc1cc(C)c(OCCC)c(C)c1 225620646 XRPVTBHPLAOXGF-IBGZPJMESA-N 321.461 4.626 0 40 DJAB O=C1c2ccccc2CC1(Cc1ccccc1)Cc1ccccc1 990195 JZMBVKOYRYPAEE-UHFFFAOYSA-N 312.412 4.897 0 40 DJAB C[C@H]1C[C@H](C)CN(C[C@@H](C)COc2cccc3ccccc23)C1 2273205 CNIUMNFDNVKUAK-OKZBNKHCSA-N 311.469 4.833 0 40 DJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)cc1 3095992 BLXLGFGMKWSFEC-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB Cc1ccccc1CSCC(=O)Nc1ccccc1C(C)C 3601217 RCISMTQHMKVFMO-UHFFFAOYSA-N 313.466 4.990 0 40 DJAB CCCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1C 3770795 SZKHDXGSWDLSNP-UHFFFAOYSA-N 308.381 4.932 0 40 DJAB C[C@@H]1CN(c2nc3ccccc3cc2-c2ccccc2)C[C@@H](C)O1 5275392 JJGWRHQVRKJBHZ-HZPDHXFCSA-N 318.420 4.515 0 40 DJAB CSc1ccc2nc(NC(=O)c3ccccc3C)sc2c1 5299145 MVZUPHZDRFKFSB-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB COC(=O)c1ccc(/C=C/c2nc3cc(C)c(C)cc3s2)cc1 5519607 QBDSVKRECZDBKK-RMKNXTFCSA-N 323.417 4.870 0 40 DJAB CCCOc1ccc(Cn2c(CCC)nc3ccccc32)cc1 5547652 MWWFKLTVYSWBDQ-UHFFFAOYSA-N 308.425 4.826 0 40 DJAB Cc1ccc([C@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)s1 6450189 CXYAGORFWUVSEQ-RTHLEPHNSA-N 318.467 4.672 0 40 DJAB Cc1nc2ccccc2c(C)c1C(=O)Nc1ccc2c(c1)CCC2 7921955 RCMJCUFMOZNCNT-UHFFFAOYSA-N 316.404 4.593 0 40 DJAB Cc1ccc(CN2CCC[C@H]2c2nc3ccccc3s2)cc1 8268525 XNDVYZLSBLVSLY-KRWDZBQOSA-N 308.450 4.942 0 40 DJAB O=C(C[C@@H]1C=CCC1)Nc1cccc(-c2nc3ccccc3[nH]2)c1 12783809 MKIWZDMIWUZJTJ-CQSZACIVSA-N 317.392 4.525 0 40 DJAB CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@@]21C 13302313 MSWJSDLNPCSSNW-YZGWKJHDSA-N 314.425 4.545 0 40 DJAB biogenic,in-vitro O=C(Nc1ccc(OC2CCCC2)cc1)c1ccccc1Cl 13648681 JPKKRFSMUJFFCR-UHFFFAOYSA-N 315.800 4.914 0 40 DJAB CCCCc1oc2ccccc2c1[C@@H]1NC(=O)c2ccccc2N1 14095060 QTHBYZAHNPSLPH-IBGZPJMESA-N 320.392 4.630 0 40 DJAB CCC(=O)Nc1ccc([C@@H](C)NCc2cccc(Cl)c2)cc1 30640291 FEXUCKMZOIEJDF-CYBMUJFWSA-N 316.832 4.539 0 40 DJAB Cc1ccc(SCC(=O)N[C@@H](C)c2ccc(C)cc2C)cc1 44900305 QZQBSECQPJSHJT-INIZCTEOSA-N 313.466 4.581 0 40 DJAB CCc1nc(CN(Cc2ccc(Cl)cc2)C2CC2)cs1 48251644 HSWFYANPZPJCFP-UHFFFAOYSA-N 306.862 4.524 0 40 DJAB CCOC(=O)c1cccc(Nc2ccnc3c(C)cc(F)cc23)c1 64874765 AYYMLAIWZVUFHM-UHFFFAOYSA-N 324.355 4.603 0 40 DJAB CC(C)(O)c1ccc(OCc2ccccc2C(F)(F)F)cc1 95454286 GJRFLTVCNSGQDV-UHFFFAOYSA-N 310.315 4.512 0 40 DJAB Cc1cccc(C)c1NC(=O)N(Cc1ccccc1)CC(F)F 96461477 GFEJXDQKYSSHJU-UHFFFAOYSA-N 318.367 4.603 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 107912336 XOHNWTLQHFLLRA-PJWJOFCSSA-N 311.469 4.764 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](Nc1cccc(C(F)(F)F)c1)C2=O 221827610 RSQRXIODEQCIAU-NOLJZWGESA-N 311.347 4.511 0 40 DJAB CC(C)CNC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 408923254 UZUXCDMBHHERPB-SFQUDFHCSA-N 313.828 4.653 0 40 DJAB O=C(Nc1ccc(Cl)cc1)NC1(Cc2ccccc2)CCC1 1562168803 JMFQEXYGBCDINI-UHFFFAOYSA-N 314.816 4.627 0 40 DJAB CC[C@@H]1CCC[C@@]1(C)C(=O)Nc1nc2c(s1)CCCC2(C)C 1583037685 MKOGPSHTJMMHAX-KZULUSFZSA-N 320.502 4.912 0 40 DJAB Cc1ccc(OCc2nc3ccccc3n2CCC(C)C)cc1 92273 QUDBGQAFVPPQKV-UHFFFAOYSA-N 308.425 4.970 0 40 DJAB FC(F)(F)c1nc(SCc2ccccc2)nc2c1CCCC2 582449 YSPSBGTWDGUSQQ-UHFFFAOYSA-N 324.371 4.667 0 40 DJAB CCCCOc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 3428193 OUBKHNMOKRLCBO-HXUWFJFHSA-N 323.436 4.673 0 40 DJAB COc1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1 4060863 RRUYYVOQADNZKI-UHFFFAOYSA-N 312.756 4.598 0 40 DJAB CC(C)(C)C1CCC2(CC1)N=C(S)C(c1ccccc1)=N2 4883305 JFWJICSKGFCUPR-UHFFFAOYSA-N 300.471 4.750 0 40 DJAB CC(C)c1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1 6652201 HRXDNYWPZRWQPD-QGZVFWFLSA-N 311.450 4.777 0 40 DJAB O=C1c2ccccc2[C@H]2CC(c3ccccc3)=Nc3ccccc3N12 6669935 GDWLJRRRBFUAHM-OAQYLSRUSA-N 324.383 4.913 0 40 DJAB O=C(CSCc1ccccc1)C12CC3CC(CC(C3)C1)C2 6864243 ZSPHVSOJNUVAIE-UHFFFAOYSA-N 300.467 4.705 0 40 DJAB CC(C)(C)NCc1ccc(-c2ccc(Br)cc2)o1 6882566 PEVLKDQCEIAHJC-UHFFFAOYSA-N 308.219 4.597 0 40 DJAB Cc1cc2nc(Oc3ccc(Cl)c(C)c3)c3ccccc3n2n1 7735860 GOVUKXWRKAOBKS-UHFFFAOYSA-N 323.783 4.945 0 40 DJAB CC(C)Oc1ccc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc1 12946213 CRPDBCQWOBLVSQ-CQSZACIVSA-N 323.392 4.711 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)c1 13710419 UOIKRJHRUBAULI-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB C[C@H](Sc1ccc(F)c(F)c1)c1nnc(-c2cccs2)o1 14241148 CBBPLKKMMNCHDQ-QMMMGPOBSA-N 324.377 4.930 0 40 DJAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1C1CCCCCCCCCCC1 16137978 YEZWSLDNUMWFJV-ROUUACIJSA-N 317.473 4.611 0 40 DJAB Cc1ccc(-c2ccsc2C(=O)N2CCc3ccccc32)cc1 17337375 CGVMUWJDIBXSCW-UHFFFAOYSA-N 319.429 4.926 0 40 DJAB O=C(CCc1cccs1)Nc1ccc2c(c1)Cc1ccccc1-2 18823790 UCVQDWMRTXFAQJ-UHFFFAOYSA-N 319.429 4.891 0 40 DJAB COc1cccc(CN[C@@H](c2ccccc2)C(C)(C)C)c1OC 40088637 HPHJMIQNPKDFRK-IBGZPJMESA-N 313.441 4.581 0 40 DJAB CC(C)(C)[C@@H](NC(=O)c1cc2c(s1)CCC2)c1cccs1 65518967 RRZOLNNPQWSGNH-HNNXBMFYSA-N 319.495 4.816 0 40 DJAB F[C@H](C(F)(F)F)C(F)(F)Oc1cc(Cl)ccc1Cl 78279849 YNXYLOSBSOCELW-SSDOTTSWSA-N 313.024 4.865 0 40 DJAB CC[C@@H](CCSc1ccccc1)NC(=O)c1ccc(C)cc1 80344776 DPPAKNXIJOOMTE-KRWDZBQOSA-N 313.466 4.686 0 40 DJAB Cc1cc2ncn(-c3cc(Br)ccc3F)c2cc1C 95915653 UIFNGKZLXKKOEW-UHFFFAOYSA-N 319.177 4.544 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2ccc(Cl)cc2C(C)=CC1(C)C 223223237 AEAJSELGPXMWCF-INIZCTEOSA-N 321.848 4.985 0 40 DJAB COc1cccc(NC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c1 223507016 AWCJGLCNXZDJRS-OAHLLOKOSA-N 312.413 4.503 0 40 DJAB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)cc1 225698157 VLDQTOJYHDHQHH-IBGZPJMESA-N 321.461 4.645 0 40 DJAB Cc1cccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1 190909 QHODQSPVLXSPPU-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB Cc1ccc(C(=O)Nc2cccc(-c3csc(C)n3)c2)cc1 521578 ZIYLPWDRVIQOGV-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CC[C@](O)(c1ccccc1)[C@@H](c1ccccc1)c1ccccn1 1641571 KUBRLJSAJBZZKM-SFTDATJTSA-N 303.405 4.511 0 40 DJAB biogenic,in-vitro Fc1ccc(-n2cc(-c3ccccc3)c3c(Cl)ncnc32)cc1 2455220 SQVDQPOKEWXAPI-UHFFFAOYSA-N 323.758 4.880 0 40 DJAB Cc1ccc(OCCCSc2nc3cc(C)ccc3[nH]2)cc1 2666048 FBWPSFMGSUEJJC-UHFFFAOYSA-N 312.438 4.741 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccccc2)no1 4060171 SQBNIKPSPHNUAX-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl 4817020 VPSSWDYOMITHKX-UHFFFAOYSA-N 303.833 4.803 0 40 DJAB C[C@H]1CN(c2nc3ccccc3cc2-c2ccccc2)C[C@@H](C)O1 5275389 JJGWRHQVRKJBHZ-IYBDPMFKSA-N 318.420 4.515 0 40 DJAB Brc1ccc(-c2csc(-c3ccccn3)n2)cc1 7845286 DSZOMLGISBAPNN-UHFFFAOYSA-N 317.211 4.635 0 40 DJAB Cc1ccc(CNC(=O)N[C@H](C)c2cccc3ccccc23)cc1 8392515 JLJHRFYECHCXIW-MRXNPFEDSA-N 318.420 4.709 0 40 DJAB O=C(N[C@@H](c1ccccc1)C1CC1)c1cccc(Cl)c1Cl 11203856 FFFJVQVJFQSRBY-INIZCTEOSA-N 320.219 4.875 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1C 13689039 SMVAUEYEDWKNOV-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CN1c2ccccc2-c2nc3ccccc3n2[C@H]1c1ccccc1 13713898 MYHHJVNNUOGVLJ-NRFANRHFSA-N 311.388 4.700 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](CC)Oc1ccccc1C 14001267 GJEPMJZPAZCZQU-QGZVFWFLSA-N 311.425 4.662 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(C)cc1C 20108866 AFGVAYZUNRSZBW-GOSISDBHSA-N 311.425 4.716 0 40 DJAB Cc1cccc(NC(=O)c2ccc(CSc3ccccc3)o2)n1 30557409 SVDBOSCGQVEQSF-UHFFFAOYSA-N 324.405 4.528 0 40 DJAB CCC(=O)Nc1ccc([C@H](C)NCc2ccccc2Cl)cc1 30640394 LDEBDUWGHXNMMZ-ZDUSSCGKSA-N 316.832 4.539 0 40 DJAB Cc1ccccc1Nc1c(-c2cccc(O)c2)nc2sccn12 35622683 ZDMLDTBVKPXZSH-UHFFFAOYSA-N 321.405 4.820 0 40 DJAB CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)Nc2ccncc2)cc1 56500076 PBKUWMHXLJSKSD-SFHVURJKSA-N 323.440 4.748 0 40 DJAB CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1 72193691 IASFPCVIPKTCTP-VQHVLOKHSA-N 311.164 4.830 0 40 DJAB CNc1ccc2nc(-c3cc(Cl)c(OC)c(Cl)c3)oc2c1 226271940 MESGUHORHAAFGL-UHFFFAOYSA-N 323.179 4.852 0 40 DJAB CSc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 3548767 MIADAUGNFYGVRM-UHFFFAOYSA-N 311.328 4.680 0 40 DJAB CCc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12 4348425 VHUUAZNJTJRLGJ-UHFFFAOYSA-N 322.842 4.826 0 40 DJAB Cc1ccc2nc(N3CCCC[C@H]3C)nc(-c3ccccc3)c2c1 4942357 FRGPHBMREVZMLM-MRXNPFEDSA-N 317.436 4.984 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)OC[C@@H]1C[C@@H]2C=C[C@H]1C2 5329487 WTUAQHFNZBXNHN-VWYCJHECSA-N 312.196 4.754 0 40 DJAB Cc1cc(C)c(NC(=S)Nc2ccccc2F)c(Cl)c1 6418582 OXZCBIHJKNUSAG-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB O=C1C[C@H](c2cccc(F)c2F)c2ccc3ccccc3c2N1 6820144 NAULBHAHLNWNRQ-OAHLLOKOSA-N 309.315 4.592 0 40 DJAB C[C@H]1CCC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1C 6932591 LTPWBBFQFFWBHJ-RBZYPMLTSA-N 300.229 4.548 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@H](C)Oc1cccc(C)c1 7345262 BTOPEZXSQVRGEM-HNNXBMFYSA-N 311.425 4.526 0 40 DJAB COc1ccc(Cl)cc1CSc1ncnc2sccc12 7363467 GVPUJFITTWJURZ-UHFFFAOYSA-N 322.842 4.646 0 40 DJAB C[C@H](CC(=O)N[C@H]1CCSc2ccccc21)c1ccccc1 8389862 HUUQFIDPQRJCCJ-PBHICJAKSA-N 311.450 4.534 0 40 DJAB Cc1ccc2[nH]c(SCc3cc(-c4ccccc4)no3)nc2c1 8709789 XHRIVQQJPMREPY-UHFFFAOYSA-N 321.405 4.819 0 40 DJAB CC(C)c1cc2c(cc1O)[C@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2 13302385 ATHWSPHADLLZSS-FXAWDEMLSA-N 316.441 4.611 0 40 DJAB biogenic CC1=CN(c2ccc(C)cc2)C(=O)N(c2ccccc2)N=C1C 28526909 SUJGXBPFHSENQI-UHFFFAOYSA-N 305.381 4.721 0 40 DJAB CCSc1ncc(-c2ccc(OC)cc2)n1-c1ccccc1 44085321 GDOXNZNGECZHSP-UHFFFAOYSA-N 310.422 4.660 0 40 DJAB CCc1cccc(N(C#N)Cc2coc(-c3ccc(F)cc3)n2)c1 75107683 KDTLRXPAYYIHSQ-UHFFFAOYSA-N 321.355 4.531 0 40 DJAB COc1ccc2cc(CNCc3ccc4c(c3)CCC4)ccc2c1 83970345 OTIZAAYRBMKTBR-UHFFFAOYSA-N 317.432 4.627 0 40 DJAB Nc1cc(Cl)c(NCc2ccc(Cl)cc2)c(Cl)c1 96524278 LJHYVRMCKCTJNR-UHFFFAOYSA-N 301.604 4.841 0 40 DJAB CCCC[C@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)c(C)c1 225620215 DMPRZVLOWWBOGD-BEFAXECRSA-N 321.461 4.706 0 40 DJAB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCC)c(C)c1 225700320 DBYLVRQPHWITPM-IBGZPJMESA-N 321.461 4.708 0 40 DJAB CCCCN(CCCC)C(=O)c1ccc2nc(Cl)oc2c1 225978052 ISRJQNPUCKUAQL-UHFFFAOYSA-N 308.809 4.524 0 40 DJAB O=C(Cn1ccc2ccccc21)Nc1ccc(Cl)cc1Cl 581699 BTNDDJQIQZFZEX-UHFFFAOYSA-N 319.191 4.587 0 40 DJAB Cc1cc(C)c2c(c1C)CN1CN2Cc2c(C)c(C)cc(C)c21 1618122 RVGCVLJCTZLHLY-UHFFFAOYSA-N 306.453 4.835 0 40 DJAB CCCCCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1 2729696 HMZGDSRIMQGTBH-UHFFFAOYSA-N 302.443 4.946 0 40 DJAB CCCCOc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 4832494 RQWDSQCPXJMHGK-UHFFFAOYSA-N 303.789 4.771 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccccc1F 6786983 PADHKKGDURFWIN-UHFFFAOYSA-N 305.780 4.856 0 40 DJAB CC(C)c1ccc2[nH]c(-c3ccccn3)c(CCCC(=O)O)c2c1 6859017 RJPGRLXIOBMZHB-UHFFFAOYSA-N 322.408 4.761 0 40 DJAB Cc1cc2nc(-c3cc4cc(Cl)ccc4oc3=O)[nH]c2cc1C 7602764 CVYXHKGIHJLAIN-UHFFFAOYSA-N 324.767 4.607 0 40 DJAB O=C(C[C@H]1C=CCC1)Nc1ccc(Cl)c(C(F)(F)F)c1 8136493 GZAYVFBNMXUVJR-VIFPVBQESA-N 303.711 4.654 0 40 DJAB Cc1ccc(NC(=O)c2ccccc2OC(C)C)cc1Cl 14664041 SMJTVCBWOXWPSM-UHFFFAOYSA-N 303.789 4.688 0 40 DJAB Clc1ccc2c(c1)N[C@@H](c1ccccc1Cl)n1nccc1-2 15107593 GHWVNQZHBIOJDO-MRXNPFEDSA-N 316.191 4.829 0 40 DJAB Cc1ccc2cccc(OCc3coc(-c4ccccc4)n3)c2n1 22553736 WHRJXTSHVJWGQN-UHFFFAOYSA-N 316.360 4.777 0 40 DJAB Cc1ccc(-c2c(C)nn3c(-c4ccccc4)cc(C)nc23)cc1 22607326 ZUIVIRBTFAPSQZ-UHFFFAOYSA-N 313.404 4.989 0 40 DJAB CCc1ccc(NC(=O)c2c(C)noc2-c2ccc(C)cc2)cc1 35671947 RQUUAYCHFOLIPC-UHFFFAOYSA-N 320.392 4.773 0 40 DJAB Cc1cc(C)c(NC(=O)N2CC[C@H]3CCCC[C@@H]3C2)c(C)c1 40095796 FSUQRTUDBGHSLE-IAGOWNOFSA-N 300.446 4.656 0 40 DJAB Cc1cc(C)c2c(Nc3ccc(C(=O)O)cc3)cc(C)nc2c1 78401588 ZCYLBYFRNZDFPX-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB Cc1cc2nc(N[C@H](C)c3ccc(C)s3)c3ccccc3n2n1 89656314 WWBULOXORQTLRX-CYBMUJFWSA-N 322.437 4.734 0 40 DJAB Cc1ccc(S[C@H](Cc2cccc(Cl)c2C)C(=O)O)cc1 225072154 NVPLKTUZVFVMMQ-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB Cc1ccc(S[C@H](Cc2ccc(Cl)cc2C)C(=O)O)cc1 225075565 LCMGYWGOXHMTRI-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB CC[C@H](NC(=S)Nc1ccc(F)cc1)c1ccc(C)c(C)c1 225710265 SLLAROPAVBHPLM-KRWDZBQOSA-N 316.445 4.880 0 40 DJAB FC(F)(F)c1ccc2c(Cl)ccnc2c1Br 1848350294 WWMLDXDUMDCDGR-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 1479 PTCGDEVVHUXTMP-UHFFFAOYSA-N 323.314 4.745 0 40 DJAB biogenic,in-vitro CSc1ccccc1NC(=O)CSCc1ccc(C)cc1 382742 CILYCMSMHNLARX-UHFFFAOYSA-N 317.479 4.589 0 40 DJAB Cc1ccc(CSc2nnc3sc4ccccc4n23)cc1 3495556 PPLWUMMAKYQHRM-UHFFFAOYSA-N 311.435 4.545 0 40 DJAB CCCCCC[C@H](C)NC(=O)c1ccc(NC(=O)CCC)cc1 4696279 RMPPSXWCWVNNHZ-HNNXBMFYSA-N 318.461 4.514 0 40 DJAB Nc1ccccc1/N=c1\cc(-c2cccs2)oc2ccccc12 5483094 AGJFGLKPAZMITC-LTGZKZEYSA-N 318.401 4.976 0 40 DJAB COc1cc(OC)c(-c2cc(C)c3ccccc3n2)cc1Cl 5689432 GBEMZUJDFINKKC-UHFFFAOYSA-N 313.784 4.881 0 40 DJAB Cc1cccc(C)c1OCCCCCCNCc1ccco1 6524368 QAWXKFBOMJIBMS-UHFFFAOYSA-N 301.430 4.625 0 40 DJAB Cc1cc(C)c2c(c1)N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@H]21 6962651 PMPWNXTZBCOVFP-AVYPCKFXSA-N 319.404 4.828 0 40 DJAB O=C(N[C@H](c1ccccc1)C1CC1)c1cccc(Cl)c1Cl 11203870 FFFJVQVJFQSRBY-MRXNPFEDSA-N 320.219 4.875 0 40 DJAB c1ccc([C@@H]2CN(Cc3ccco3)[C@@H](c3ccccc3)O2)cc1 12436546 RXRPCXBRWGXORZ-VQTJNVASSA-N 305.377 4.552 0 40 DJAB CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 15079917 OPIIRNFEUFAVQV-UHFFFAOYSA-N 307.315 4.622 0 40 DJAB C[C@@H](Nc1cc(-c2ccccc2)nc2ccnn12)c1ccsc1 72463172 QJBQWTBTFFUFKS-CYBMUJFWSA-N 320.421 4.631 0 40 DJAB CC(C)(C)c1ccc2oc(Cc3ccc(F)cc3F)nc2c1 199797324 FZWUMQCTVBWTDY-UHFFFAOYSA-N 301.336 4.994 0 40 DJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C 223001169 PZIQZYVPZCTZPY-INIZCTEOSA-N 307.437 4.673 0 40 DJAB Cc1ccc(C[C@H](Oc2ccccc2C(C)C)C(=O)O)c(C)c1 225025922 ZZAVSDGKNXPTKM-IBGZPJMESA-N 312.409 4.502 0 40 DJAB Cc1ccc(O[C@H](Cc2ccc(C(C)C)cc2)C(=O)O)cc1C 225046423 DQSPFUIXVRYZNK-LJQANCHMSA-N 312.409 4.502 0 40 DJAB C[C@@H]1[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)CCC[C@H]1C 248092647 LTPWBBFQFFWBHJ-BFVZDQMLSA-N 300.229 4.548 0 40 DJAB CCC(=O)Nc1c(-c2ccc3ccccc3c2)nc2ccccn12 521313 PRFRARGYMHLBDJ-UHFFFAOYSA-N 315.376 4.503 0 40 DJAB Cc1ccccc1-c1nc2nc3ccccc3nc2n1CC(C)C 539199 CAQVGXRXKBXVJE-UHFFFAOYSA-N 316.408 4.611 0 40 DJAB Cc1ccccc1C(=O)NC1c2ccccc2Oc2ccccc21 1865342 UVWDJPYTZASPQZ-UHFFFAOYSA-N 315.372 4.620 0 40 DJAB CCC(=O)c1ccc(OCC(=O)c2ccc3ccccc3c2)cc1 2640838 CWUVCRJOGJRIFH-UHFFFAOYSA-N 318.372 4.694 0 40 DJAB O=C(Oc1ccc(Cl)c2ccccc12)c1cccnc1Cl 3288476 KBTIKCONJNQDJH-UHFFFAOYSA-N 318.159 4.761 0 40 DJAB Cc1ccccc1-c1nnc(S[C@H](C)c2ccccc2)n1C 5859051 JXGUIPFSUHMLJA-CQSZACIVSA-N 309.438 4.644 0 40 DJAB C[C@H](Sc1nnc(-c2ccc(F)cc2)o1)c1ccc(F)cc1 8133848 ONCLBOQZEDAFLM-JTQLQIEISA-N 318.348 4.868 0 40 DJAB CC(C)(C)c1ccc(S(=O)(=O)/C=C/Cc2ccccc2)cc1 9614860 NCJGWTCCKBPKSM-VIZOYTHASA-N 314.450 4.514 0 40 DJAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 12605774 PXAPDRYJBOYLCE-CQSZACIVSA-N 317.454 4.618 0 40 DJAB Cc1sc(NC(=O)CCC(C)C)nc1-c1ccc(F)cc1 12755037 IUSVJZAQZDDLSL-UHFFFAOYSA-N 306.406 4.632 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)c1cc(F)cc(F)c1 15587396 HIVKKVSFTWHIFQ-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB COc1ccc(S[C@H](C)c2nc(-c3cccs3)no2)cc1 26045721 SORZXJLCZKKSNS-SNVBAGLBSA-N 318.423 4.660 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)c1ccc(F)c(F)c1F 28210943 QNWSWPSGUDVWMX-UHFFFAOYSA-N 307.315 4.788 0 40 DJAB COc1cccc(/C=C/c2cccc3ccccc23)c1C(=O)O 35973621 YJUGQBLUXONEJP-OUKQBFOZSA-N 304.345 4.717 0 40 DJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1cccc2ccccc12 44901734 XFAWUMFRWRAAOL-IBGZPJMESA-N 323.367 4.775 0 40 DJAB Cc1ccc(OCCCn2c(C)c(C=O)c3ccccc32)cc1 59109360 KEDKIZYEOOPQRI-UHFFFAOYSA-N 307.393 4.540 0 40 DJAB CCCCc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C)cc1 59267390 YORCBFTYDHWZPI-MRXNPFEDSA-N 311.425 4.744 0 40 DJAB Cc1ccc2cc(-c3noc(C(C)(C)C)n3)c(Cl)nc2c1 89261617 XINYGIBIHUWYES-UHFFFAOYSA-N 301.777 4.544 0 40 DJAB COc1ccc([C@H](C)N[C@H](C)c2ccncc2)c2ccccc12 95419206 NGJYDIVEKYFKEB-CABCVRRESA-N 306.409 4.655 0 40 DJAB Cc1cc([C@H](C)N[C@H](CCCO)c2ccccc2)c(C)s1 95423051 YECHCDNQWMDJJP-KBXCAEBGSA-N 303.471 4.529 0 40 DJAB CCC[C@@H](N[C@H](C)c1cnccn1)c1cccc(C(F)(F)F)c1 95967625 HKKOZOWBWMGYMS-IUODEOHRSA-N 323.362 4.687 0 40 DJAB CC[C@@H](N[C@@H]1CCc2c(O)cccc21)c1ccc(Cl)s1 95967730 RUEBLISWSAAMQH-CHWSQXEVSA-N 307.846 4.835 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 106272465 XOHNWTLQHFLLRA-UJNLLGEYSA-N 311.469 4.764 0 40 DJAB O=C(c1cccs1)N1CCCC[C@@H](c2ccc(Cl)cc2)C1 206878293 HYKWQXARBSUHPF-CQSZACIVSA-N 319.857 4.811 0 40 DJAB Cc1cc(C)cc(C[C@@H](Oc2cccc3ccccc23)C(=O)O)c1 225037555 OWSISSUZLUPNAC-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB CC(C)(C)[Si](C)(C)c1ccccc1C(=O)Nc1ccccc1 514269773 DYFFTTGPUTVVCS-UHFFFAOYSA-N 311.501 4.654 0 40 DJAB O=C(c1ccc(SC(F)(F)F)cc1)C(Cl)(Cl)Cl 575360563 GHMSSZKUAHORBL-UHFFFAOYSA-N 323.550 4.851 0 40 DJAB C[C@@H](NC(=O)[C@H](c1ccccc1)C1CCCC1)c1ccccc1 1018271 RNOKLMGWSZNXNL-OXQOHEQNSA-N 307.437 4.838 0 40 DJAB O=C(CSc1ccccc1)CSc1ccc(Cl)cc1 1385766 AUANICMXGBLZLE-UHFFFAOYSA-N 308.855 4.794 0 40 DJAB CCOC(=O)c1ccc2c(c1)c(C)c(C)n2CCc1ccccc1 1476182 QAGUAOKIDMLKEI-UHFFFAOYSA-N 321.420 4.678 0 40 DJAB ClC(Cl)(Cl)Sc1cccc(Br)c1 1693111 AWTLLUKOZXIHNR-UHFFFAOYSA-N 306.439 4.869 0 40 DJAB CCCCOc1cccc(CN2CCCC[C@H]2c2cccnc2)c1 2119141 BRUBSSKMCMFYCC-NRFANRHFSA-N 324.468 4.988 0 40 DJAB biogenic O=C(OCc1ccccc1)C1(c2ccc(Cl)cc2)CCCC1 3343475 FLMCOBQGOWMUGM-UHFFFAOYSA-N 314.812 4.895 0 40 DJAB Cc1ccccc1COc1ncnc2sc3c(c12)CC[C@H](C)C3 3442552 JIJSVKXHVZKPJL-LBPRGKRZSA-N 324.449 4.704 0 40 DJAB Fc1ccc([C@H]2CC(c3ccco3)=NN2c2ccccc2)cc1 4851463 QVGADSAEXXGQMO-GOSISDBHSA-N 306.340 4.774 0 40 DJAB aggregator CCCCCC1CCC(C(=O)Oc2ccc(OC)cc2)CC1 5820214 HJIVFZUPTYADSP-UHFFFAOYSA-N 304.430 4.987 0 40 DJAB O=C(Nc1cc(F)ccc1F)c1ccc(Cl)c(Cl)c1 6653006 WDBBHQRHNCXUAM-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CSc1cccc(NC(=S)Nc2ccc(C)c(F)c2)c1 7350811 VFSUSMRHJSHSLW-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB Cc1occc1-c1nnc(SCc2c(F)cccc2Cl)o1 8734065 HBSITMZDYXXCRY-UHFFFAOYSA-N 324.764 4.723 0 40 DJAB CC(C)(C)C1=C[C@H](c2ccccc2)[C@H]2CCCC[C@@]23OCCN13 13511887 PKMKJGOXZVPWQD-DBXWQHBBSA-N 311.469 4.933 0 40 DJAB CCN1C(=O)[C@@H](Cc2oc3ccc(C)cc3c2C)c2ccccc21 15018114 YJOMRLIKFZKCLE-KRWDZBQOSA-N 319.404 4.742 0 40 DJAB COc1ccc2oc(C)c(C(=O)Nc3cccc(C)c3C)c2c1 15880488 FRQDOXSRKIYBPQ-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB biogenic CCOc1ccc(NCCOc2cc(C)c(Cl)c(C)c2)cc1 19737663 RVSZVIUTGFZUQI-UHFFFAOYSA-N 319.832 4.846 0 40 DJAB Cc1cc(N2Nc3ccc(Cl)cc3N2)c(O)c(C(C)(C)C)c1 21985870 VPALCMIVSUMODA-UHFFFAOYSA-N 317.820 4.826 0 40 DJAB CCOc1ccccc1NC(=S)Nc1cccc(Cl)c1F 71326177 NFUJHUKSOPKWBF-UHFFFAOYSA-N 324.808 4.687 0 40 DJAB Cc1cc(C)c2c(Nc3ccccc3C(=O)O)cc(C)nc2c1 78401595 NMSUOFBBJDAVJF-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB C[C@H]1CCCN(C(=O)N[C@@H](c2cccs2)C(C)(C)C)CC1 84697649 RAYHFYQOLWVYIG-ZFWWWQNUSA-N 308.491 4.667 0 40 DJAB Cc1cnc([C@H](N[C@@H](C)c2ccc3ccccc3n2)C2CC2)s1 95423349 SKIIBWGHWYLFPX-SCLBCKFNSA-N 323.465 4.802 0 40 DJAB C[C@H](N[C@@H](c1ccccc1)C1CC1)c1occc1Br 95967197 NARUBECAUNHION-NHYWBVRUSA-N 320.230 4.844 0 40 DJAB O=C(Nc1ccc(O)c(Cl)c1)Nc1cccc2ccccc12 97212588 ACEIYXCKKMAJEN-UHFFFAOYSA-N 312.756 4.843 0 40 DJAB Cc1noc2c1[C@@H](c1ccsc1)C1=C(O)CC(C)(C)CC1=N2 102736871 RFEACGMCLNECHW-CQSZACIVSA-N 314.410 4.895 0 40 DJAB Cc1c(CNC(C)C)c2cc(OC(C)C)ccc2n1CC(C)C 223769924 JWKHDGONSDVOHS-UHFFFAOYSA-N 316.489 4.891 0 40 DJAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OC2CCCC2)cc1 225729413 CZZPVFKVHWUHNT-LJQANCHMSA-N 319.445 4.542 0 40 DJAB C[C@H]1C[C@H](NC(=O)c2ccc(Cl)cc2Cl)CC(C)(C)C1 35996 YHYOZFKTRSUULA-JQWIXIFHSA-N 314.256 4.938 0 40 DJAB S=c1nc(NCc2cccc(Cl)c2)c2ccccc2[nH]1 425506 LOVZNFRYSGLKBK-UHFFFAOYSA-N 301.802 4.558 0 40 DJAB CC(C)CCn1c(-c2ccccc2)nc2nc3ccccc3nc21 527460 FEYJXUSFTCLKOH-UHFFFAOYSA-N 316.408 4.693 0 40 DJAB CC(=O)N1c2ccc(C)cc2[C@](C)(c2ccccc2)CC1(C)C 973247 UHWQFJIDBCYRIB-NRFANRHFSA-N 307.437 4.836 0 40 DJAB CC12Oc3ccc(Cl)cc3C1(C)c1cc(Cl)ccc1O2 1573259 RKXVWHBHIXWTFS-UHFFFAOYSA-N 307.176 4.800 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1c(C)cnc2ccc(C)cc12 2042554 YOQJFQXDPIELFE-QGZVFWFLSA-N 313.489 4.774 0 40 DJAB CCCCc1ccc(C(=O)CCCC2OCC(C)(C)CO2)cc1 2518091 GPPLJGGOIPXIIG-UHFFFAOYSA-N 318.457 4.781 0 40 DJAB CN(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 4039874 ITGMBTADYCDVKE-UHFFFAOYSA-N 313.706 4.635 0 40 DJAB Clc1ccc(Cn2c([C@H]3CCCO3)nc3ccccc32)cc1 4386856 UPJPMUUYTFATRG-QGZVFWFLSA-N 312.800 4.590 0 40 DJAB CCN(CC)c1ccc(C=O)cc1C12CC3CC(CC(C3)C1)C2 4499397 HHXPKZZZNGJHTD-UHFFFAOYSA-N 311.469 4.813 0 40 DJAB O=C(O)/C=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1 5175408 CYIHQACUXHFDBB-RMKNXTFCSA-N 323.175 4.670 0 40 DJAB Cc1ccccc1NC(=O)c1sc(-c2cccs2)nc1C 5403434 UOKXGIYINDTUQJ-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB CCCCCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 7670654 NFCDSOVWMLIWNL-UHFFFAOYSA-N 318.442 4.646 0 40 DJAB CCN(CC)C(=O)C[C@@]1(CCC(C)C)CCO[C@H](C(C)C)C1 8992523 GTTBQRNGTQUNST-HKUYNNGSSA-N 311.510 4.503 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C(C)C 9695548 NFWDYUFUKSTHOR-IBGZPJMESA-N 311.425 4.915 0 40 DJAB CCSc1cccc(C(=O)Nc2ccc3scnc3c2)c1 10217631 PVXUGIOZBSTEDQ-UHFFFAOYSA-N 314.435 4.661 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2cccc(Cl)c2Cl)c1 10701165 ZIKSXPFNNVXDGJ-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1c(C)cc(C)cc1C 13847439 FLMDFLMYZHREIY-INIZCTEOSA-N 315.388 4.547 0 40 DJAB Clc1ccc(OC[C@H]2CCCNC2)c(C2CCCCC2)c1 14631347 LPDIUGVWDOMBKM-AWEZNQCLSA-N 307.865 4.766 0 40 DJAB in-vitro CSc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1 16212223 WQZFVUWAXOYZFH-UHFFFAOYSA-N 308.859 4.871 0 40 DJAB CC[C@H](C)C(=O)Nc1nc(-c2c(C)[nH]c3ccccc23)cs1 22468074 BTPRTQFYFRAZHH-JTQLQIEISA-N 313.426 4.584 0 40 DJAB CN(Cc1ccsc1)C(=O)Nc1ccccc1C(C)(C)C 40526125 SGGSDYRINYNNMQ-UHFFFAOYSA-N 302.443 4.710 0 40 DJAB Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccn[nH]1 43798969 ZSJBEBAVYYFWAB-UHFFFAOYSA-N 309.316 4.527 0 40 DJAB CCc1ccsc1C(=O)N[C@@H](C)CC(C)(C)c1ccccc1 60110837 PHPDZNALAATUOS-AWEZNQCLSA-N 315.482 4.797 0 40 DJAB Cc1cc(NC(=S)Nc2ccc(Cl)cc2F)ccc1F 71760611 SQPKCUDHLMXCGC-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCOc1cc(CNc2cccc(C)c2)cc(Cl)c1OC 237041618 LRGINAFPYMJPPK-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB CCc1ccc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)s1 409109620 IGOGTVVCKIRZIV-BOPFTXTBSA-N 311.450 4.854 0 40 DJAB CCn1c(SCc2ccccc2)nnc1C1CCCCC1 422352 GDJLBLTYEUKEJI-UHFFFAOYSA-N 301.459 4.638 0 40 DJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(C)cc2C)cc1 588401 QYYAGSCKNAHQRE-OAHLLOKOSA-N 311.425 4.834 0 40 DJAB CSc1nc(SC)c(Nc2cccc(C)c2)c(SC)n1 1690470 QZAXZISIBIPMKY-UHFFFAOYSA-N 323.512 4.694 0 40 DJAB O=C(/C=C/c1ccc(F)cc1)Nc1ccc(Cl)cc1Cl 1948317 AGNBPDNQVKBVAI-FPYGCLRLSA-N 310.155 4.784 0 40 DJAB c1nc(NC2CCCCC2)c2c3c(sc2n1)CCCCC3 2768952 HNWZPDIMHLRUGY-UHFFFAOYSA-N 301.459 4.705 0 40 DJAB COC(=O)CCCCCCCCC(=O)Nc1ccc(C)cc1C 3089780 UIKORRUSHYUQNM-UHFFFAOYSA-N 319.445 4.536 0 40 DJAB CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 6232007 ZCOOYWQIGFFDNW-LJQANCHMSA-N 307.437 4.792 0 40 DJAB CCC[C@@H]1[C@@H](O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 6311356 WYTPYNYFQAORGV-MXEMCNAFSA-N 309.453 4.582 0 40 DJAB CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)SCc1ccccc1)C2 6668724 XJSDMPCGVUAEBA-HDMKZQKVSA-N 303.471 4.844 0 40 DJAB c1coc(CNc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c1 7777377 GEDYDPAIVDOLSP-UHFFFAOYSA-N 314.454 4.816 0 40 DJAB Cc1ccc(CCCNC(=O)c2ccc(C(C)(C)C)cc2)cc1 13613839 FNMNJSQIWLAGQR-UHFFFAOYSA-N 309.453 4.655 0 40 DJAB O=C(Nc1ccc(OC2CCCC2)cc1)c1ccc(Cl)cc1 13668190 YDOCFMJBIYQLGB-UHFFFAOYSA-N 315.800 4.914 0 40 DJAB C[C@H]1CCCC[C@H]1NC(=S)Nc1ccc(Cl)cc1Cl 13684292 BCNWUSZGNAKVGY-JOYOIKCWSA-N 317.285 4.859 0 40 DJAB CCOc1ccc(NC(=S)N[C@H](CC)c2ccccc2)cc1 13931585 DYQOZNSXAPHGSY-QGZVFWFLSA-N 314.454 4.523 0 40 DJAB Cc1ccc(-c2nc3cc(NC(=O)C(C)(C)C)ccc3o2)cc1 14258046 TWIAOHFESMUHBF-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB Cc1ccc([C@H](NC(=O)c2ccccc2C)c2ccccc2)cc1 14577261 FPWIXFCFYHJCNI-OAQYLSRUSA-N 315.416 4.823 0 40 DJAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(C)C 19933730 UVNCXSFUUCINRR-OAHLLOKOSA-N 311.425 4.778 0 40 DJAB CC(C)c1ccccc1O[C@H](Cc1cccc(Cl)c1)C(=O)O 225059132 CPEDDORJNFZTLO-QGZVFWFLSA-N 318.800 4.538 0 40 DJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCC2CCCCC2)c1 225203176 GFVCULOFOYIAGY-MRXNPFEDSA-N 317.473 4.582 0 40 DJAB CCc1ccc(NC(=S)N[C@H](CC)c2ccccc2C)cc1 225756789 QCIDHWPBXCEFKT-GOSISDBHSA-N 312.482 4.995 0 40 DJAB Oc1ccc(C2(c3ccc(O)cc3)C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1 253616186 WWCSTJWKTAXUGJ-OOBDGNPPSA-N 320.432 4.840 0 40 DJAB Cc1cncc(NC(=O)c2csc(C3CCCCC3)c2)c1 1539894272 YQANLKAPXOBCMN-UHFFFAOYSA-N 300.427 4.752 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)c1c(F)cccc1F 74911 ZQUTYPJMNIPKNF-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Cc1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21 182628 JKFAMTPOFUYCDT-UHFFFAOYSA-N 315.372 4.871 0 40 DJAB O=C1S/C(=C\c2cccs2)C(=O)N1c1ccc(Cl)cc1 1415887 BEVWHQJPKLUTDC-WQLSENKSSA-N 321.810 4.642 0 40 DJAB CCc1cc(C(=O)Nc2nc(-c3ccccc3)cs2)cs1 2738097 YXPJQTXZBSJVLW-UHFFFAOYSA-N 314.435 4.686 0 40 DJAB O=C(Nc1ccccc1)[C@H]1CCCC/C1=C\Cc1ccccc1 3847932 IHYKLLGXCYWZBO-IETCZJMGSA-N 305.421 4.984 0 40 DJAB CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1C(=O)O)N2 6943972 UORVNYQSQQOCFW-QEEYODRMSA-N 319.404 4.774 0 40 DJAB Cc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)c(Cl)c1 7403963 OTAFLGBHPHIURB-UHFFFAOYSA-N 323.845 4.573 0 40 DJAB Cc1ccc(C)c(Oc2nc3cc(C)nn3c3ccccc23)c1 7737814 WBIHNNOSAKVQTC-UHFFFAOYSA-N 303.365 4.600 0 40 DJAB Cc1cc(Cl)ccc1OCc1nnc(-c2ccccc2C)o1 12137858 JEAZGAFRTMUSHS-UHFFFAOYSA-N 314.772 4.586 0 40 DJAB c1ccc([C@H]2CN(Cc3ccco3)[C@H](c3ccccc3)O2)cc1 19939455 RXRPCXBRWGXORZ-UXHICEINSA-N 305.377 4.552 0 40 DJAB O=C(O)C1=Nc2ccccc2SC(c2ccc(Cl)cc2)=C1 27526212 BSGMQKABZZQORG-UHFFFAOYSA-N 315.781 4.644 0 40 DJAB O=C(c1cccc(Cl)c1)N(Cc1cccc2[nH]ccc12)C1CC1 32105811 FTZCRGSDCRALKU-UHFFFAOYSA-N 324.811 4.626 0 40 DJAB CC[C@@H](C(=O)Nc1cccc2nc(C)ccc12)c1ccccc1 38677231 URLZXIJALZGSIU-MRXNPFEDSA-N 304.393 4.676 0 40 DJAB Cc1[nH]c2ccc(C(=O)N3CCC[C@@H]3c3ccsc3)cc2c1C 40110553 UOTQSKITRXSTBM-GOSISDBHSA-N 324.449 4.824 0 40 DJAB CC(C)c1cccc(NC(=S)Nc2ccc(N(C)C)cc2)c1 71326237 KRZDQEGDJSEAHK-UHFFFAOYSA-N 313.470 4.685 0 40 DJAB Cc1ccc(Cl)cc1C(=O)CC1(CC(=O)O)CCCCC1 95634134 ZQMCJZCMJWRKFH-UHFFFAOYSA-N 308.805 4.646 0 40 DJAB Cc1cc(C(=O)c2ccc(Br)cc2C)ccc1Cl 95916521 JQPUGNLVSZQDHB-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB COc1c(Cl)cc(-c2nc3cc(C)ccc3[nH]2)cc1Cl 169966418 HGSMITXCWZKHBO-UHFFFAOYSA-N 307.180 4.854 0 40 DJAB C[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc2c(c1)CCC2 223259399 PHGMGBYZMOYUSQ-HNNXBMFYSA-N 319.448 4.545 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@H](CC)Oc1cc(C)ccc1C 224470450 POGZPUDUVHRDAB-ROUUACIJSA-N 319.489 4.793 0 40 DJAB O=C(COc1ccccc1)c1cccc(OCc2ccccc2)c1 575242958 ZXJVVLHGMHHGTQ-UHFFFAOYSA-N 318.372 4.527 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 40854 RBZVZZUGJGEEON-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB CC(=O)Oc1ccc(-c2csc(Nc3cccc(C)c3)n2)cc1 47254 DTAGKLSFBXJSLY-UHFFFAOYSA-N 324.405 4.787 0 40 DJAB COc1ccc(-n2c(C)c3c(C)nn4cc(C)cc4c3c2C)cc1 552458 NXQFHNBXXBUCKX-UHFFFAOYSA-N 319.408 4.520 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1ccnc2cccc(Cl)c12 2042687 CHDBGFBFAXJWRC-CQSZACIVSA-N 319.880 4.811 0 40 DJAB CCCSc1nnc(-c2ccc(Cl)cc2)n1CC(C)C 2128738 CPKDEKFVDMVYAK-UHFFFAOYSA-N 309.866 4.757 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2ncsc2c1 2630826 YAZQNHDUVZHGDW-UHFFFAOYSA-N 322.311 4.567 0 40 DJAB OC1=N[C@H](c2ccccc2)Nc2scc(-c3ccccc3)c21 4571707 MUQVIEPSMMWYPM-INIZCTEOSA-N 306.390 4.844 0 40 DJAB CCCCNCc1ccc(OCc2ccccc2)c(OCC)c1 7261691 ITSFEAYXMXIGIJ-UHFFFAOYSA-N 313.441 4.554 0 40 DJAB Cc1cc(C)cc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)c1 12873255 NFEDUKRUMOBHBL-AWEZNQCLSA-N 324.449 4.746 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2ccc(C)c(Cl)c2)c1 13840274 RDFZSSHGCTVEKW-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB COc1ccc(SCC(=O)Nc2ccccc2C(C)C)cc1 15519598 JMPYBKFXPNPBFE-UHFFFAOYSA-N 315.438 4.549 0 40 DJAB Cc1cc(-c2nc3ccccc3s2)nc2cc3c(cc12)OCO3 24513412 LVUKQNDTLCBHOG-UHFFFAOYSA-N 320.373 4.549 0 40 DJAB CC(C)Sc1ccccc1C(=O)NC[C@H](C)c1ccccc1 43700756 CWORBNCCCNOVLB-HNNXBMFYSA-N 313.466 4.721 0 40 DJAB c1ccc(CNCc2ccc(-c3ccc4c(c3)CCO4)cc2)cc1 60970868 VMBUJRUYZCVIKU-UHFFFAOYSA-N 315.416 4.578 0 40 DJAB CC(C)c1cnc(CNc2ccc3c(c2)Cc2ccccc2-3)o1 75093142 BOLSQZUPMSEPMS-UHFFFAOYSA-N 304.393 4.981 0 40 DJAB Cc1cc(C)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c(C)c1 134721810 BTDJOHMGQCVHME-UHFFFAOYSA-N 324.355 4.658 0 40 DJAB Cc1ccnc(N(CC2CCCCC2)C(=O)OC(C)(C)C)c1 228966368 WURFVNWGYZBPEX-UHFFFAOYSA-N 304.434 4.712 0 40 DJAB O=C(Nc1ccc(F)cc1F)Nc1cc(Cl)sc1Cl 141737 IYIMZCOCHYOJGQ-UHFFFAOYSA-N 323.151 4.977 0 40 DJAB O=C(Nc1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1 363827 ZHQHWYRRCLPFTA-UHFFFAOYSA-N 322.311 4.567 0 40 DJAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 505741 TYOSOHSSZLHBSH-ZDUSSCGKSA-N 317.816 4.871 0 40 DJAB CCc1ccc(OCCCC(=O)Nc2ccc(Cl)cc2)cc1 1775887 WYUXTOWZLYDLIS-UHFFFAOYSA-N 317.816 4.700 0 40 DJAB CCCCSc1nc(N)c2c3c(sc2n1)CCC[C@H]3C 1797101 OHWJJSKJYHUXHJ-SECBINFHSA-N 307.488 4.606 0 40 DJAB CCN(CC)c1ncnc2scc(-c3ccc(Cl)cc3)c12 3288763 XUBUIVCJNJYVEP-UHFFFAOYSA-N 317.845 4.858 0 40 DJAB Cc1csc(SCC(=O)Nc2c(C)cccc2C(C)C)n1 3413963 PLKHXPQCQBQWNK-UHFFFAOYSA-N 320.483 4.614 0 40 DJAB CCOCc1c(C(=O)Nc2cc(C)cc(C)c2)oc2ccccc12 3547180 KAAJMJAHVFRKTP-UHFFFAOYSA-N 323.392 4.838 0 40 DJAB CCc1nc(Nc2ccccc2OC)c2oc3ccccc3c2n1 5137889 GYRFGZOSTBZMDE-UHFFFAOYSA-N 319.364 4.691 0 40 DJAB O[C@@](c1ccccc1)(c1ccc2ccccc2n1)c1cccs1 5593662 PQANFMIRTHJLRU-FQEVSTJZSA-N 317.413 4.581 0 40 DJAB CC(C)CC[C@H](CCNCCCN(C)C)c1ccc(Cl)cc1 6662016 LCOKOKUOQFDGNF-GOSISDBHSA-N 324.940 4.791 0 40 DJAB COc1ccc2cc([C@H](C)C(=O)Nc3ccccc3)ccc2c1 7913956 BUDHFUSUYOOXTN-AWEZNQCLSA-N 305.377 4.591 0 40 DJAB O=C(Nc1c(F)cccc1F)c1cc(Cl)cc(Cl)c1 19075197 AHVDIRRFFBSDBH-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1C 20456365 IVAOKNRSFPYTFK-INIZCTEOSA-N 321.779 4.584 0 40 DJAB Cc1ccnc(Nc2nc(-c3ccccc3Cl)cs2)c1 21364378 CVBRKXHGMTUALL-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB Cc1ccc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)cc1 30812554 GSPVJCGNAOZOPY-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB C=C(OC(=O)N1CCCCC1)c1ccc(-c2ccccc2)cc1 43207251 XJXAZBCFRJTJGS-UHFFFAOYSA-N 307.393 4.947 0 40 DJAB in-vitro O=C(c1cc(F)c(F)c(F)c1)c1ccc(Cl)c(Cl)c1 43210256 QJYGKYJLTRNODY-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB CC(C)c1ccc2cc(C(=O)N(Cc3ccco3)C3CC3)[nH]c2c1 48300851 NKOQCOGBVASTFD-UHFFFAOYSA-N 322.408 4.689 0 40 DJAB Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1 49006101 CGAFGUAZBSEAKO-UHFFFAOYSA-N 305.765 4.741 0 40 DJAB CC(C)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 58425976 OGSLXICCULIJEA-UHFFFAOYSA-N 319.836 4.543 0 40 DJAB O=Cc1cc([N+](=O)[O-])ccc1Sc1ccc2ccccc2c1 59974278 GINUXEJRKZTLTH-UHFFFAOYSA-N 309.346 4.712 0 40 DJAB CCc1ccc(-c2nc(C)c(C(=O)NC(C)(C)CC)s2)cc1 65402566 SFIMUDAXJJXMBI-UHFFFAOYSA-N 316.470 4.599 0 40 DJAB Fc1ccc(COc2ccc(Br)cc2)cc1Cl 96314524 XLESSHDOOCWWSF-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2S)cc1 102922336 GXRMMQVLQHLWBA-UHFFFAOYSA-N 300.814 4.994 0 40 DJAB CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C)O)[C@@H]3CC[C@@H]2C1 118924877 INYNLZJYFAWXJN-VWIAZMDYSA-N 320.517 4.795 0 40 DJAB CCCN(c1ccc(Oc2ccccc2)cc1)[C@@H](CC)C(=O)O 224999931 WDMCHUCDZWUVCX-SFHVURJKSA-N 313.397 4.559 0 40 DJAB CNc1cc(C)c2oc(-c3ccccc3Br)nc2c1 226270437 OETOFQCJRNILJI-UHFFFAOYSA-N 317.186 4.607 0 40 DJAB CCc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)s1 409099330 QGDXTEXNQSARPU-JYRVWZFOSA-N 323.339 4.822 0 40 DJAB Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1 287590 ZXKXYYNRDFNZGH-UHFFFAOYSA-N 315.829 4.521 0 40 DJAB Cc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 363482 ZEVFOUFDWXRQOH-UHFFFAOYSA-N 310.422 4.566 0 40 DJAB Cc1ccccc1OC(=O)C(c1ccccc1)c1ccccc1 999096 DEMZNUWMMQSJGP-UHFFFAOYSA-N 302.373 4.733 0 40 DJAB CC(C)Oc1ccc(CNCC[C@@H](c2ccco2)C(C)C)cc1 2104432 MGXRJIVFQMYICW-LJQANCHMSA-N 315.457 4.986 0 40 DJAB biogenic O=C(Nc1nc2c(F)cccc2s1)c1ccc2ccccc2c1 4325460 QSUXLLGENXWNIM-UHFFFAOYSA-N 322.364 4.841 0 40 DJAB c1ccc(CN2CCC(c3nc4ccccc4s3)CC2)cc1 4966352 ILAYYFBNFHRUEW-UHFFFAOYSA-N 308.450 4.676 0 40 DJAB CC(C)c1ccccc1NC(=S)NCc1cccc(Cl)c1 5934805 CMUNBJOASYERKP-UHFFFAOYSA-N 318.873 4.950 0 40 DJAB Cc1ccc([C@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)s1 6450186 CXYAGORFWUVSEQ-CLAHSXSESA-N 318.467 4.672 0 40 DJAB Cc1cc2ccccc2n1CC(=O)Nc1cccc2ccccc12 6964447 QHTBFGNUSBOVAF-UHFFFAOYSA-N 314.388 4.742 0 40 DJAB COc1ccc2oc(C(=O)Nc3ccc4ccccc4c3)cc2c1 8166253 QZZHJHDCBUEDTG-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB CCOc1c(Cl)cc(Cl)cc1CNCc1ccccc1 8253435 QFMCYSZILIOXFJ-UHFFFAOYSA-N 310.224 4.682 0 40 DJAB COc1ccc(F)cc1-c1csc(-c2ccc(F)cc2)n1 12794488 VRPMUKOLIJZKBQ-UHFFFAOYSA-N 303.333 4.764 0 40 DJAB C[C@H](NC(=O)Cc1ccc2ccccc2c1)c1cccc(Cl)c1 12901552 WKJXXBHSNBGTIW-AWEZNQCLSA-N 323.823 4.913 0 40 DJAB COc1ccc(Br)cc1CNc1ccc(C)cc1C 36804443 ATGCTTODBDNLNM-UHFFFAOYSA-N 320.230 4.687 0 40 DJAB Nc1cc(-c2nc3ccc(F)cc3s2)c(Cl)cc1Cl 45920022 NANYTCGWPLFSKW-UHFFFAOYSA-N 313.184 4.991 0 40 DJAB C[C@H](N[C@H](C)c1ccccc1Br)c1ccsc1 50340936 CDEUGZHQUFQCFZ-WDEREUQCSA-N 310.260 4.922 0 40 DJAB CCc1ccc2oc(Nc3nc4ccc(F)cc4s3)nc2c1 57352973 USPPCWMKWFOVOL-UHFFFAOYSA-N 313.357 4.883 0 40 DJAB C[C@H](NCc1c[nH]c(-c2ccccc2)n1)c1ccc(Cl)s1 75093154 RKKUPKDWKVHFGQ-NSHDSACASA-N 317.845 4.642 0 40 DJAB CCOc1ccc(CN[C@H](C)c2cccc(OC(C)C)c2)cc1 97393637 NLBSYHJQMRZWOR-MRXNPFEDSA-N 313.441 4.723 0 40 DJAB Cc1c(N)cccc1-c1nc(-c2ccc(C(C)(C)C)cc2)no1 225172090 VMBLVLWZDWHBEK-UHFFFAOYSA-N 307.397 4.592 0 40 DJAB CC(C)C(NC(=O)CCc1c(Cl)cccc1Cl)C(C)C 225347058 QFFRSIUIBZHSAX-UHFFFAOYSA-N 316.272 4.723 0 40 DJAB C[C@@H]1C[C@@H](C)CN(C(=S)Nc2ccc(Cl)c(Cl)c2)C1 258070 FEYNJEADKCFWBA-NXEZZACHSA-N 317.285 4.668 0 40 DJAB Cc1cccc(-c2nnc(SCc3ccccc3Cl)o2)c1 411518 VIVFBJUYOJPYGV-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB COc1ccc(NC(=O)c2ccccc2Nc2ccccc2)cc1 3213750 XHGIXXGMPBRHQC-UHFFFAOYSA-N 318.376 4.691 0 40 DJAB Cc1cccc(C)c1OC(=O)Cc1c(Cl)cccc1Cl 3332477 KHCTVQNHNBKEEL-UHFFFAOYSA-N 309.192 4.758 0 40 DJAB CCO[C@@H](Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1 5576106 LVHXFXVIVKWUCM-MRXNPFEDSA-N 324.207 4.651 0 40 DJAB CCCC[C@@H](CC)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 9483455 QCZXEQBCARYDDV-GFCCVEGCSA-N 306.837 4.768 0 40 DJAB CCCCCOc1ccccc1/C(=C/SC)n1ccnc1 11616405 VWOIKFDZQQLJBJ-SSZFMOIBSA-N 302.443 4.662 0 40 DJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(C)cc1 20459465 GTGLDDISJVBRRH-IBGZPJMESA-N 319.404 4.944 0 40 DJAB CCOc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1C 22250663 MQGKOERVAIAXPW-UHFFFAOYSA-N 323.314 4.665 0 40 DJAB O=C(Nc1cccc2[nH]ccc12)c1cc2c(F)cccc2s1 89807707 SRPHFCQRUJCVHS-UHFFFAOYSA-N 310.353 4.774 0 40 DJAB CC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1N 98086378 LKUHRNFFSKFCAQ-UHFFFAOYSA-N 309.818 4.606 0 40 DJAB Nc1cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)ccc1Cl 216919468 ZELNUJHQAVNQEI-UHFFFAOYSA-N 312.587 4.772 0 40 DJAB CCCOc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1 222787878 VKSCOLWJGZAYPF-UHFFFAOYSA-N 319.404 4.559 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)NC1CCCCCCC1 222961515 JEPFEMHRCLHNNW-GOSISDBHSA-N 317.473 4.690 0 40 DJAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(=O)c1cccc2ccccc12 245240698 RQYSFOKBYGSJJV-CSODHUTKSA-N 306.405 4.664 0 40 DJAB CC[C@H](C)N1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O 409020161 MIUIRAMPBFAUCU-YGRGUWMTSA-N 317.454 4.819 0 40 DJAB S=C(Nc1ccc2conc2c1)Nc1cccc2ccccc12 409206308 UDGMQAKHNFJYRP-UHFFFAOYSA-N 319.389 4.790 0 40 DJAB CC(=O)Nc1cccc(-c2csc(Nc3ccccc3C)n2)c1 321933 WEKBFSXWPRVBNI-UHFFFAOYSA-N 323.421 4.821 0 40 DJAB COc1ccccc1/C=C/C(=O)Oc1ccc(Cl)c(Cl)c1 3249120 UQAXLYBKKYTFGX-RMKNXTFCSA-N 323.175 4.621 0 40 DJAB C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc3c(c1)OCO3)O2 5554720 DMMQXURQRMNSBM-NSWCWGQASA-N 324.376 4.694 0 40 DJAB biogenic,in-vitro C[C@@H](NC(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 5723056 ZIDXGCZOAAYGIC-XUXNNNHQSA-N 317.860 4.675 0 40 DJAB Cc1cccc(C)c1NC(=O)Cc1coc2c(C)c(C)ccc12 6809900 OVZDHXFCSJYCQF-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB CCN(C(=O)CC(C)C)c1nc(-c2ccc(C)cc2)cs1 6826535 ZVYTWFQPKYSDPV-UHFFFAOYSA-N 302.443 4.518 0 40 DJAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1C(C)(C)C 9669303 RCRGHUHQMMGVDO-LJQANCHMSA-N 318.420 4.820 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1c(C)cc(C)cc1C 12137664 SHRCMSICQOLNPQ-SFHVURJKSA-N 311.425 4.716 0 40 DJAB Cc1ccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c(C)c1 13931390 KFPMTQUDTYDMMO-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB CCCCOc1ccc(NC(=O)c2ccccc2)c2cccnc12 15841051 WOOIPTZGOUASPB-UHFFFAOYSA-N 320.392 4.666 0 40 DJAB COc1ccc(N(Cc2ccco2)C(=O)Nc2ccccc2)cc1 27795659 LMMZEGOPQBXTJT-UHFFFAOYSA-N 322.364 4.527 0 40 DJAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccccc1Cl 30752234 DPQNSKYNSSTEIL-CYBMUJFWSA-N 317.816 4.869 0 40 DJAB Cc1ccc(NC(=O)Nc2ccccc2Br)cc1C 51354163 CJJZDRQKLLJROG-UHFFFAOYSA-N 319.202 4.710 0 40 DJAB CCC[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)CC1 58419219 VQWHIWCIRCMYFK-INIZCTEOSA-N 312.457 4.529 0 40 DJAB Fc1ccc(-c2cc(Cl)nc(-c3cccc(F)c3)n2)cc1 78401256 RDAJILLPXLLWEV-UHFFFAOYSA-N 302.711 4.742 0 40 DJAB Fc1ccccc1COc1ccc(Cl)cc1Br 95915323 YBXLIQWVVQXGDA-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CC[C@H](O)/C=C/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)O 256078962 LRWYBGFSVUBWMO-GPGHQAASSA-N 318.457 4.964 0 40 DJAB CCCn1c(COc2ccc(Cl)cc2)nc2ccccc21 56276 XFDSMPXOUBPOGQ-UHFFFAOYSA-N 300.789 4.679 0 40 DJAB O=C(Nc1nc2ccccc2s1)c1cc(Cl)ccc1Cl 117106 RMWFQOAMYNRNNH-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB COc1ccc(-c2coc3c2c(C)cc2oc(=O)cc(C)c23)cc1 489115 LMPFKCPSACTDHQ-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(Cl)cc1 560912 OAINKVACUVCBGC-QPEQYQDCSA-N 323.701 4.852 0 40 DJAB Cc1cc(C)cc(NC(=O)Cc2c(Cl)cccc2Cl)c1 2648924 WNRAAMIHIOINRP-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB O=C(CSc1nc2cc(Cl)ccc2s1)c1ccccc1 3222017 BOHDMDBRFHYLIJ-UHFFFAOYSA-N 319.838 4.925 0 40 DJAB Clc1ccc2nc(N3CCc4ccccc4C3)sc2c1 4137876 HOVPRRTVCGGNEC-UHFFFAOYSA-N 300.814 4.512 0 40 DJAB C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@H](c1ccc3c(c1)OCO3)O2 5566362 DMMQXURQRMNSBM-HURSWHOMSA-N 324.376 4.694 0 40 DJAB biogenic CCc1cc(N)cc(C)c1NC(=O)c1cccc2ccccc12 45889122 XDNFZKLCIKGMFF-UHFFFAOYSA-N 304.393 4.545 0 40 DJAB Cc1nc2sccn2c1[C@@H](C)NCc1ccc(C(C)C)cc1 95466861 CGUTYTRUJRYWGW-CYBMUJFWSA-N 313.470 4.678 0 40 DJAB COc1ccsc1CN1CC=C(c2c[nH]c3ccccc23)CC1 95467761 OQKMMAIUYOBIHU-UHFFFAOYSA-N 324.449 4.527 0 40 DJAB Cc1ccccc1[C@H](c1ccccc1)S(=O)(=O)c1ccccc1 102071439 CHZZASBIOUWESG-FQEVSTJZSA-N 322.429 4.558 0 40 DJAB CCCCCC[C@@H]1OC[C@]2(COC(C)=O)[C@@H](C)[C@@H]1C(C)=C[C@H]2C 102968977 AJARVPVQKHTUGJ-JVJLKXRTSA-N 322.489 4.753 0 40 DJAB CCCS[C@@H]1C(C)=C(C)C(=O)N1[C@@H](C)CCc1ccccc1 199411172 CIWBBCKXCJAWMA-IFXJQAMLSA-N 317.498 4.656 0 40 DJAB CCC1(CC)C[C@H](NC(=O)c2ccccc2C)c2ccccc2O1 222975799 GBDCRHPRZSSILN-SFHVURJKSA-N 323.436 4.807 0 40 DJAB COc1cc(C)c(C(=O)Nc2ccc(C)cc2C)cc1C(C)C 225654978 LABZWBBOTJTLOB-UHFFFAOYSA-N 311.425 4.996 0 40 DJAB Cc1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc(=O)c2c1 521253428 AQCJSVIUAOLARY-UHFFFAOYSA-N 312.372 4.566 0 40 DJAB O=C(c1ccccc1OC(F)(F)C(F)F)C1CCCCC1 575361194 UJNXTOWZPZLJHL-UHFFFAOYSA-N 304.283 4.686 0 40 DJAB Fc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1 125675 KAXNGUPYWGBEAE-UHFFFAOYSA-N 300.358 4.502 0 40 DJAB CC[C@H](C)c1ccc(NC(=O)c2ccc(Br)o2)cc1 311553 ARZVSFDKWAYQAW-JTQLQIEISA-N 322.202 4.808 0 40 DJAB CCc1cccc(C)c1NC(=O)CNc1cccc2ccccc12 3305029 YFLDCKVTAOEDQD-UHFFFAOYSA-N 318.420 4.761 0 40 DJAB CCOc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1 3326810 BRDZOKKXZMMZAT-UHFFFAOYSA-N 310.180 4.644 0 40 DJAB COc1ccc(NC(=O)CSc2ccc3ccccc3c2)cc1 3382558 VAGUEEXSCVXPBR-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB O=C(Cc1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1 3549522 ZZVNMMGVIRUZFR-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB COc1ccc(-c2cc3cc4c(C)coc4cc3oc2=O)cc1 4540417 AJDSPAFASYUUNQ-UHFFFAOYSA-N 306.317 4.523 0 40 DJAB biogenic CC(C)(C)C1=C[C@@H](c2ccccc2)[C@@H]2CCCC[C@]23OCCN13 4769676 PKMKJGOXZVPWQD-WFXMLNOXSA-N 311.469 4.933 0 40 DJAB C[C@@H]1CCCC[C@@H]1NC(=O)C1c2ccccc2Oc2ccccc21 6839911 LFBGAMANKMGEKQ-PBHICJAKSA-N 321.420 4.619 0 40 DJAB Cc1ccc2[nH]c(-c3ccc(NC(=O)C4CCCC4)cc3)nc2c1 7343517 OGCKPELZFMNPLL-UHFFFAOYSA-N 319.408 4.667 0 40 DJAB C[C@H]1C[C@H]1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 16303313 QOMGIXVWKMTGDT-SMDDNHRTSA-N 301.773 4.727 0 40 DJAB c1ccc(COc2ccccc2CNCc2cccs2)cc1 16480797 BJYGQZSQLSAOBS-UHFFFAOYSA-N 309.434 4.617 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1Cl 20108228 GAUUESXOFBKZDQ-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2c(Cl)cccc2Cl)c1 20454210 FVJZGKBHRHSMDI-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB O=C(Cc1cccc(F)c1)Nc1ccc(Nc2ccccc2)cc1 32720179 YLYZLKKORHKEAM-UHFFFAOYSA-N 320.367 4.751 0 40 DJAB Cc1c(C(=O)N(C)Cc2ccsc2)oc2c(Cl)cccc12 32741268 HXOJUONDQBDATD-UHFFFAOYSA-N 319.813 4.728 0 40 DJAB Clc1ccc([C@H](NCc2cscn2)c2ccsc2)cc1 67253615 UOYMAYQNBOJVNS-HNNXBMFYSA-N 320.870 4.737 0 40 DJAB Cc1cccnc1Nc1nc(-c2ccccc2Cl)cs1 67321837 DROFCJQAABYFTD-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB O=C(CCCc1c[nH]c2ccccc12)Oc1ccc2c(c1)CCC2 84590680 UBNWGASBMIRJCA-UHFFFAOYSA-N 319.404 4.585 0 40 DJAB CCCOc1c(C)cc(NC(=O)[C@](C)(CCC)OCC)cc1C 225694510 BBWDIGSGNGFZSA-IBGZPJMESA-N 321.461 4.626 0 40 DJAB Cc1nc2sc(-c3ccccc3)c(-c3ccccc3)c2c(=O)o1 192479 UASLMFLZBGEUTH-UHFFFAOYSA-N 319.385 4.892 0 40 DJAB c1ccc(-c2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1 366894 QEHQXHZAGXUOQP-UHFFFAOYSA-N 322.371 4.612 0 40 DJAB CCCCC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC 1597106 TXXLNSFJTZKNCK-CQSZACIVSA-N 319.228 4.884 0 40 DJAB O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1 1708053 RHEZJKZNYHZXMR-UHFFFAOYSA-N 301.556 4.866 0 40 DJAB CCCCc1cc2c(=O)c(-c3ccccc3)coc2cc1OC 2090413 CEWFMORNGGPTND-UHFFFAOYSA-N 308.377 4.811 0 40 DJAB biogenic CCCOc1ccccc1NC(=O)Cc1cccc2ccccc12 3340405 NSMBOIKISRLCFW-UHFFFAOYSA-N 319.404 4.810 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 5167153 QWVWXRKHAXWWSV-QYYVTAPASA-N 316.485 4.515 0 40 DJAB in-vitro CCc1ccc(NC(=O)Cc2coc3ccc(CC)cc23)cc1 16753189 CQUMWEUSMXNMEE-UHFFFAOYSA-N 307.393 4.739 0 40 DJAB Clc1cccc2nc(-c3cccc(Br)c3)[nH]c12 20156675 BFKGNAKAMSOFDW-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 27582473 XSTADLMJKWXGLT-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB COc1ccc([C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 30861564 YRRTUZAKCBHONR-IBGZPJMESA-N 311.425 4.521 0 40 DJAB COc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1Cl 35671897 HAFWGHQKBGDKDG-UHFFFAOYSA-N 321.163 4.719 0 40 DJAB Cc1cc(SCc2ccccc2)ncc1[C@H](O)c1ccccc1 72223452 PCXIQFSXSNJGLK-HXUWFJFHSA-N 321.445 4.764 0 40 DJAB Fc1cc(OCc2cccc(Cl)c2)ccc1Br 87437717 BQUDOPKBVAZIPH-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB in-vitro CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2C[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 100741526 SANYBHKIPWUEOR-VQGDFJKDSA-N 316.485 4.659 0 40 DJAB c1csc(-c2cc(CN3CCC[C@H]4CCCC[C@H]43)no2)c1 106858626 ZCRCKCFAYICQFN-UKRRQHHQSA-N 302.443 4.558 0 40 DJAB Cc1ccc(Nc2ccc(N)cc2C(=O)OC(C)C)cc1Cl 225474033 XOJYYVCVKBMABP-UHFFFAOYSA-N 318.804 4.539 0 40 DJAB Clc1ccc(Oc2ccccc2OCC[C@@H]2CCCN2)cc1 585265810 QSHRURZZHICHJR-HNNXBMFYSA-N 317.816 4.653 0 40 DJAB CCCCC/C=C/C[C@H](C)[C@@H](OC)[C@@H](NC)C(=O)CCCC 1570007653 RTFCOSZLHWTMTN-PYYOGPELSA-N 311.510 4.511 0 40 DJAB CC(C)CC(=O)Nc1ccccc1-c1nc2ccccc2s1 570390 MYESPNCDKMCXEY-UHFFFAOYSA-N 310.422 4.948 0 40 DJAB CCOC(=O)CCCCCC(=O)c1ccc(C(C)(C)C)cc1 2580375 WNRCSRWRVHITLT-UHFFFAOYSA-N 304.430 4.680 0 40 DJAB Cc1cccc(NC(=O)c2csc(-c3cccs3)n2)c1C 7918168 LEQNOMPIMQKZDL-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB Brc1cccc(-c2csc(-c3ccco3)n2)c1 12735637 XBTCUQXRNIVWIJ-UHFFFAOYSA-N 306.184 4.833 0 40 DJAB C[C@H](NC(=O)c1ccc(Cl)cc1F)c1cc2ccccc2o1 13006819 SPBNKMAOUPVZEP-JTQLQIEISA-N 317.747 4.716 0 40 DJAB Cc1cccc(C)c1O[C@@H](C)CNc1ccccc1OC(C)C 19737489 JQFQXSJBRAMBQF-KRWDZBQOSA-N 313.441 4.970 0 40 DJAB C[C@@H](c1nc(C(C)(C)C)no1)N(C)Cc1ccc2ccccc2c1 23903912 OQTXXBNURLMDGO-AWEZNQCLSA-N 323.440 4.713 0 40 DJAB Cc1occc1C(=O)Nc1ccc(SC2CCCC2)cc1 30183284 QPXSWSOZNPVZON-UHFFFAOYSA-N 301.411 4.875 0 40 DJAB O=C(c1cccc(Cl)c1Cl)N1CCC[C@H]1c1ccccc1 32883766 UWMWPXJDHBUHHO-HNNXBMFYSA-N 320.219 4.971 0 40 DJAB CC(C)(C)OC(=O)N1CCCC[C@@H]1c1cnc2ccccc2c1 72219593 YMCPZLZMTDHHHF-QGZVFWFLSA-N 312.413 4.697 0 40 DJAB CCCOc1ccc(CNC(=O)c2ccc(C(C)C)cc2)cc1 72331643 AJFTZJPPZKOHGW-UHFFFAOYSA-N 311.425 4.529 0 40 DJAB Cc1ccc([C@H](O)CN[C@H](C)c2ccc3ccccc3c2)cc1 84148687 VYJDAVKCTLUHBW-IIBYNOLFSA-N 305.421 4.532 0 40 DJAB C[C@H](N[C@H](c1ccc(Cl)cc1)[C@H]1C[C@H]1C)c1ccc(F)cn1 90114980 SXMUGGNSXGORAM-CWRJPMGBSA-N 318.823 4.922 0 40 DJAB Cc1cccc(NC(=O)CSCc2ccc(Cl)cc2F)c1 96538016 SSUPUBJXTPLGDN-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB O=[N+]([O-])/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 213991493 FKZQAIXBTLHUKS-BQYQJAHWSA-N 324.163 4.820 0 40 DJAB Cc1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)c(C)c1 225223665 XUCKECUBTOXUIV-GOSISDBHSA-N 323.436 4.644 0 40 DJAB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(O[C@@H](C)CC)cc1 225687598 MJTVYQQRYFCCEG-KXBFYZLASA-N 321.461 4.644 0 40 DJAB Cc1ccc2nc(-c3ccccc3)nc(-c3cccc(N)c3)c2c1 482248 DJSNJLNQCSPHKA-UHFFFAOYSA-N 311.388 4.854 0 40 DJAB Cc1ccc(NC(=O)CNc2cccc3ccccc23)c(C)c1 3413011 GOXFZPBWMQUTSR-UHFFFAOYSA-N 304.393 4.507 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 4680748 QQVIXMXFASDIPD-LMXXTMHSSA-N 305.805 4.713 0 40 DJAB O=C(Nc1ccc(Cl)cc1F)c1cccc(-n2cccc2)c1 5110309 BGLACPBIPVSZKZ-UHFFFAOYSA-N 314.747 4.522 0 40 DJAB Cc1ccc2c(Cl)cc(Cl)c(OCc3cc(C)on3)c2n1 5702000 AWWIAWHCWHRICU-UHFFFAOYSA-N 323.179 4.725 0 40 DJAB CSc1ccc(NC(=S)Nc2ccc(C)c(F)c2)cc1 7466184 GFHBULSAMZLKLN-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB O=C(Nc1ccccc1)c1cc2c(s1)-c1ccccc1OC2 7609349 UMVBTKRHQLHNSE-UHFFFAOYSA-N 307.374 4.560 0 40 DJAB c1ccc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1 8186238 RXQXYJXKVGFXKI-UHFFFAOYSA-N 309.390 4.638 0 40 DJAB Cc1ccc(-c2csc(NC(=O)NC3CCCCC3)n2)cc1 8319009 VKKYYWZZJPJVGT-UHFFFAOYSA-N 315.442 4.573 0 40 DJAB Cc1cccc(OC(=O)c2cc(-c3ccc(Cl)cc3)on2)c1 11914860 GZWBYXUDSGLMIU-UHFFFAOYSA-N 313.740 4.523 0 40 DJAB CC1(C)C[C@@H](NCCC2(Cc3ccccc3)CCCC2)CCO1 32100970 LJNQMQFMKZBYAQ-IBGZPJMESA-N 315.501 4.727 0 40 DJAB CC(C)(C)[C@@H](NCc1ccc(-n2cccn2)cc1)c1ccccc1 48311836 CBJLHJLPFZGZCK-FQEVSTJZSA-N 319.452 4.749 0 40 DJAB Cc1nc(CSc2ncc(C(F)(F)F)cc2Cl)oc1C 49517249 OXSUEFDBRROUQT-UHFFFAOYSA-N 322.739 4.651 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1cccc(Cl)c1F 71326210 LSAUTOLEQNAJBZ-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC[C@H](c1ccccc1)[S@@](=O)[C@@H](C)c1c(F)cccc1F 95962084 ZOBKMYLPMBHCLW-CFTTWAEZSA-N 308.393 4.926 0 40 DJAB CCc1ccc(NC(=O)[C@@H](CC)Oc2ccc(C)cc2C)cc1 113970319 HJLCLJLMVLNNPK-GOSISDBHSA-N 311.425 4.662 0 40 DJAB CCc1ccc(CCC(=O)NCc2ccc3ccccc3c2)cc1 222800743 VKXXJJIJHCPQHY-UHFFFAOYSA-N 317.432 4.651 0 40 DJAB CC[C@@H](NC(=O)CCc1ccccc1F)c1ccc(C)c(C)c1 223605009 WSZNWBLUWWLHLQ-LJQANCHMSA-N 313.416 4.643 0 40 DJAB CCC(CC)C(=O)Nc1ccc(C)cc1NC(=O)C(CC)CC 484115 XFMKHUXLUBBUSL-UHFFFAOYSA-N 318.461 4.744 0 40 DJAB CC[C@H](Oc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 579885 GEQNSPYGMJJPBU-HNNXBMFYSA-N 324.207 4.790 0 40 DJAB CCCCSc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1 3470342 GQORRGSGGCXFOF-UHFFFAOYSA-N 320.845 4.880 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3cccc(C)c3)n2)cc1 4538936 YCXKUFSRTIXYMU-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB c1ccc2c(c1)N[C@H]1C3(CC[C@@H]4CCCC[C@@]241)SCCS3 4825032 QCIIFWZRQHGADD-XKQJLSEDSA-N 317.523 4.879 0 40 DJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc2ccccc2c1 5442905 OQPHLFXPOFJCNI-FQEVSTJZSA-N 301.389 4.647 0 40 DJAB CCCNC(=S)Nc1ccc2c(c1)c1ccccc1n2CC 7527828 CHKKHPXQDFWWEU-UHFFFAOYSA-N 311.454 4.511 0 40 DJAB CC(C)CC[C@@]1(CC(=O)N2CCCCC2)CCO[C@@H](C(C)C)C1 9048854 RHKIVGUDTGEVON-UYAOXDASSA-N 323.521 4.647 0 40 DJAB Cc1cc2nc([C@H](C)Oc3ccc(Cl)cc3)[nH]c2cc1C 16904020 VTNDSACHULYDFO-LBPRGKRZSA-N 300.789 4.973 0 40 DJAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCc2ccccc21 22394243 SDBQQGSZRTZUBV-UHFFFAOYSA-N 323.779 4.803 0 40 DJAB CCc1ccccc1NCc1ccc(OC)c(Br)c1 35041383 BJPCDCMVZIZKJX-UHFFFAOYSA-N 320.230 4.632 0 40 DJAB OC1=Nc2ccsc2[C@H](C2=Cc3ccccc3OC2)SC1 71283505 JDIIPGGRLYNVAY-HNNXBMFYSA-N 315.419 4.600 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2C)c(Cl)c1 71761225 PGKUVYBWAJNYNV-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCOc1ccccc1NC(=S)Nc1ccc(F)cc1Cl 71761713 PVZZIHKOVMUNMS-UHFFFAOYSA-N 324.808 4.687 0 40 DJAB FC(F)(F)c1cc(NCc2cccnc2)cc(C(F)(F)F)c1 95947974 WTRIYOCPXBOXOG-UHFFFAOYSA-N 320.236 4.731 0 40 DJAB O=C(Nc1ccccc1Cl)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102321670 LDDHVAOJUQCNPH-VDQHWBOFSA-N 324.251 4.856 0 40 DJAB Cc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C)ccn2)cc1 199716796 NHZPVRZVSLZRLA-UHFFFAOYSA-N 312.413 4.640 0 40 DJAB CC[C@H](NC(=O)c1ccccc1F)c1ccc2c(c1)CCCC2 223020907 MXMOHPAXIYWDIO-IBGZPJMESA-N 311.400 4.586 0 40 DJAB CCN(CCCC(=O)O)c1ccccc1Sc1ccccc1 225004431 GLBJFJQZZWLRMV-UHFFFAOYSA-N 315.438 4.529 0 40 DJAB CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1Cl 225197852 QCQFVVOCSJMTBO-UHFFFAOYSA-N 321.829 4.713 0 40 DJAB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)cc1 225687743 WZJUDNKAYDSTNC-LJQANCHMSA-N 321.461 4.501 0 40 DJAB CCC[C@](C)(OCC)C(=O)Nc1cc(C)c(OC(C)C)c(C)c1 225694582 GVTZXPIQFSYPAE-IBGZPJMESA-N 321.461 4.624 0 40 DJAB Cc1nc2ccc(OCCCOc3ccc(Cl)cc3)cc2o1 586477773 WBAYQMCBYBHTIM-UHFFFAOYSA-N 317.772 4.638 0 40 DJAB CCOc1ccc(NC(=O)c2oc3ccc(F)cc3c2C)cc1 387723 POEUALKPJNKSMJ-UHFFFAOYSA-N 313.328 4.531 0 40 DJAB c1ccc2c(c1)Sc1ccccc1N2CCCN1CCCC1 1684193 COTYWTPZASXYAL-UHFFFAOYSA-N 310.466 4.775 0 40 DJAB Cc1ccc(NC(=O)c2c3c(nc4ccccc24)CCC3)c(C)c1 2637445 SNYLWZJCUJZTQB-UHFFFAOYSA-N 316.404 4.593 0 40 DJAB Cc1ccccc1OCCCSCc1nc2ccccc2[nH]1 2699512 ODTNNCYFRHFILQ-UHFFFAOYSA-N 312.438 4.574 0 40 DJAB Cc1ccc(COc2cc3oc(=O)cc(C)c3cc2Cl)cc1 3892436 NWTXJEZSYMDAQR-UHFFFAOYSA-N 314.768 4.642 0 40 DJAB CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1 4214320 WBEBQCINXJDZCX-UHFFFAOYSA-N 320.454 4.682 0 40 DJAB in-man O=C(N[C@H]1CCCc2ccccc21)c1cc(Cl)cc(Cl)c1 4950289 AAGZLFDVTVXFLL-INIZCTEOSA-N 320.219 4.801 0 40 DJAB O=c1cc(Oc2cc(Cl)cc(Cl)c2)c2ccccc2o1 6243830 QNKXBGADOFUEIZ-UHFFFAOYSA-N 307.132 4.892 0 40 DJAB O=C(Nc1ccccc1Cc1ccccc1)c1cccc(F)c1 6790837 LHXZKYDPWHGVLK-UHFFFAOYSA-N 305.352 4.669 0 40 DJAB CC(=O)Nc1ccc(/C=C/c2nc3cc(C)ccc3s2)cc1 7716540 HIUTVTCTRGFKNL-UXBLZVDNSA-N 308.406 4.734 0 40 DJAB Cc1ccc(NC(=O)c2csc(-c3cccs3)n2)c(F)c1 8330216 BMTPPMAGUSGQKV-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc2ccccc2c1 13627244 CSNYHLXLVANKJV-HXUWFJFHSA-N 319.404 4.944 0 40 DJAB Cc1cc(C)cc(NC(=S)Nc2cccc(Cl)c2F)c1 16318553 SAWSEMLNMAQNLO-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CSc1cccc(NC(=S)Nc2c(C)cccc2C)c1 47583273 KHHVKGRIBVNJFS-UHFFFAOYSA-N 302.468 4.834 0 40 DJAB CCc1ccccc1NC(=O)Nc1ccccc1Br 51355987 HRODZFDKODEQHO-UHFFFAOYSA-N 319.202 4.656 0 40 DJAB Cc1cc2occ(CC(=O)Nc3ccc(Cl)cc3)c2cc1C 72427547 KVVQEXHSRMMJRA-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB C[C@H](N[C@H](C)c1ccc(F)cn1)c1ccc(Cl)cc1Cl 92195071 FUWZTKMTRQTUDL-VHSXEESVSA-N 313.203 4.939 0 40 DJAB Oc1nc2c(s1)[C@@H](c1ccccc1)[C@@H]1[C@@H](S2)[C@@H]2CC[C@@H]1C2 100623321 KPJXVODWPNPRQB-RGDJUOJXSA-N 315.463 4.501 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 219955899 QEUJXGUYMMDJSI-IBGZPJMESA-N 311.425 4.603 0 40 DJAB COc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1C 223878993 PLLAJKAVQAYPHZ-UHFFFAOYSA-N 317.388 4.923 0 40 DJAB C[C@@]12CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]3[C@@]1(C)CCC(=O)C2 2049238278 BOLVXTPWFMQDIH-FTQUJXNBSA-N 302.458 4.557 0 40 DJAB CCOc1ccc(Nc2cc(C)nc3c(OC)cccc23)cc1 303365 PCLQGKGAKHMZSQ-UHFFFAOYSA-N 308.381 4.694 0 40 DJAB CCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 2631458 YLHLQWPDOCFTLX-UHFFFAOYSA-N 307.422 4.708 0 40 DJAB CCN(CC)c1ccc(NC(=O)c2ccc(Cl)s2)cc1 3181521 VDEXIZUPZWECHQ-UHFFFAOYSA-N 308.834 4.500 0 40 DJAB Cc1cccc2sc(NC(=O)c3c(F)cccc3Cl)nc12 3558892 VQRDYQBQTLSJSE-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB CCCC[C@@H](CC)CNC(=O)c1ccc(C(F)(F)F)cc1 4700239 HNJDQUWAOKLFTP-GFCCVEGCSA-N 301.352 4.652 0 40 DJAB C[C@H](Sc1nnc(-c2ccco2)o1)c1ccccc1Cl 6788190 UZZFHAQRJHHVCS-VIFPVBQESA-N 306.774 4.836 0 40 DJAB Cc1c(C(=O)Nc2ccccc2N2CCCC2)oc2ccccc12 7107135 YSGHWOQURGOQCJ-UHFFFAOYSA-N 320.392 4.594 0 40 DJAB Cc1cc(-c2csc(-c3ccc(O)cc3)n2)c(C)n1C1CC1 8074024 WMTRLXKRCDXZIU-UHFFFAOYSA-N 310.422 4.936 0 40 DJAB CC(=O)c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)s1 9447565 JKEKMRKASGWJNT-UHFFFAOYSA-N 301.411 4.501 0 40 DJAB Cc1cc(C)c(NC(=O)CCc2ccccc2Cl)c(C)c1 10457595 YHQIHIZNLJGPNK-UHFFFAOYSA-N 301.817 4.837 0 40 DJAB Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccccc1C(C)C)C2 11368709 XJCVAGNNNKGIJW-SFHVURJKSA-N 311.450 4.774 0 40 DJAB CC(C)CC[C@@H](Cc1nnc(S)o1)c1ccc(Cl)cc1 12391184 UMTHDEKCDPDEAS-LBPRGKRZSA-N 310.850 4.774 0 40 DJAB CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)cc(C)c3o2)c1 14257907 KZWQVBXAOAMZQB-UHFFFAOYSA-N 314.772 4.723 0 40 DJAB O=C(NC1CCCCCCC1)c1cccc(Cl)c1Cl 18230675 OSBKFTRDZJKEBW-UHFFFAOYSA-N 300.229 4.836 0 40 DJAB c1ccc(C2=N[C@@H](C3CCCCC3)N3[C@H]2[C@H]3c2ccccc2)cc1 25586439 DGQMTTFLMATLGQ-LMKQZBFKSA-N 316.448 4.821 0 40 DJAB Clc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1 27526567 NYWSTIVBWJKPQD-UHFFFAOYSA-N 305.834 4.848 0 40 DJAB CCc1cccc(NC(=O)N(C)Cc2ccc(SC)cc2)c1 40098840 WXSIPSGFEQFNFB-UHFFFAOYSA-N 314.454 4.635 0 40 DJAB Cc1cccc(C)c1NC(=O)N[C@@H](C)c1cccc(Cl)c1 40099266 IMUHKMNEAIWFKX-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB Cc1cc(SC(C)(C)C)cnc1N(C)Cc1ccccc1 72222370 LSLJHOMVVZCIEM-UHFFFAOYSA-N 300.471 4.917 0 40 DJAB O=C(c1ccc(Cl)c(Cl)c1)c1ccnc2ccccc12 83296329 IOKUWXCOQVBFEC-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB Fc1ccc(Br)c(OCc2cccc(Cl)c2)c1 89064194 HWGFBLHIWPJCAR-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CCc1ccc(NC(=O)CSCc2cc(C)cc(C)c2)cc1 409028585 PMKXJYLLQMQNPB-UHFFFAOYSA-N 313.466 4.738 0 40 DJAB COc1c(Cl)ccc(Cl)c1C(=O)Nc1cccc(C)c1C 94806 KAHQCONLBCSDMZ-UHFFFAOYSA-N 324.207 4.871 0 40 DJAB CSc1nc(Sc2ccc(C)cc2)c2sccc2n1 1394052 OJGSZQMSEJMLKK-UHFFFAOYSA-N 304.465 4.873 0 40 DJAB O=C(O)[C@H](c1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1 1621944 PAIMKQZXMVKNGS-LEWJYISDSA-N 316.400 4.881 0 40 DJAB O=C(Nc1ccc(F)c(F)c1F)c1ccc(Cl)c(Cl)c1 3561430 WJIVOJMJVFGXRZ-UHFFFAOYSA-N 320.097 4.663 0 40 DJAB CCCOc1ccccc1[C@@H]1CC(=O)Nc2c1ccc(C)c2C 4911634 BALSUASERILEGX-KRWDZBQOSA-N 309.409 4.566 0 40 DJAB C[C@]1(Cc2ccccc2)Nc2ccccc2[C@H](c2ccccc2)N1 5587137 TZRANINVUNCRQP-VXKWHMMOSA-N 314.432 4.750 0 40 DJAB CCCCOc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1 6635686 OWKSZYVGEFRSGQ-UHFFFAOYSA-N 324.380 4.591 0 40 DJAB COc1ccc(NC(=S)Nc2ccc3ccccc3c2)cc1 6897177 CEGVXSRXEKZEOY-UHFFFAOYSA-N 308.406 4.657 0 40 DJAB Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1C(=O)O)N2 6967023 GLPHKBXBGJWGOG-BIENJYKASA-N 305.377 4.520 0 40 DJAB Fc1ccccc1[C@@H]1Nc2ccccc2-c2nc3ccccc3n21 7124813 SEBIKGDLKJHENL-LJQANCHMSA-N 315.351 4.815 0 40 DJAB C[C@H](Sc1nnc(-c2ccccc2F)o1)c1ccc(F)cc1 8185514 FAMMGMMJYMSDMF-JTQLQIEISA-N 318.348 4.868 0 40 DJAB CCOc1ccc(Cl)cc1CNC12CC3CC(CC(C3)C1)C2 8324483 BVRJXVSCPATJFP-UHFFFAOYSA-N 319.876 4.797 0 40 DJAB Cc1sc2ncnc(N[C@@H](c3ccccc3)C3CC3)c2c1C 10044471 RNCUKHIACSLAOG-INIZCTEOSA-N 309.438 4.871 0 40 DJAB Cc1ccc(CC(=O)N(c2ccccc2)c2nc(C)cs2)cc1 17343860 UHAQGFKCKDTIPB-UHFFFAOYSA-N 322.433 4.667 0 40 DJAB CC(C)n1ncc2c1N=C(O)C[C@H]2c1ccc(Cl)cc1Cl 71283110 HBHHKGOGEJSCFK-NSHDSACASA-N 324.211 4.894 0 40 DJAB Clc1ccc(-c2cnc(CN(C3CCCC3)C3CC3)o2)cc1 84419624 TUYBKDJPQGIEOV-UHFFFAOYSA-N 316.832 4.902 0 40 DJAB CC[C@@H]1c2ccccc2CCN1C(=O)CCCc1cccs1 84736537 VAQFWPBGLUYBSI-GOSISDBHSA-N 313.466 4.607 0 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CC(C)N(Cc1ccccc1)C(=O)Nc1cn(C)c2ccccc12 5265539 FUPYCCBCBFHDPH-UHFFFAOYSA-N 321.424 4.621 0 40 DJAB Cc1ccc(C2=NNC3(CCC(C(C)(C)C)CC3)S2)cc1 5745615 VOAXZJJQVXXJRU-UHFFFAOYSA-N 302.487 4.926 0 40 DJAB O=C(Nc1ccc(Cl)cc1F)c1cccc(C(F)(F)F)c1 6388113 QVHHNAJETDJFIF-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccccc2)no1 6732680 HPPLDXYGOBNLCP-UHFFFAOYSA-N 314.772 4.704 0 40 DJAB Cc1ccc(C)c(NC(=O)c2ccc(-c3ccccc3)nc2C)c1 12979175 WLFFSFAFFVUOEX-UHFFFAOYSA-N 316.404 4.926 0 40 DJAB Cc1ccc(NC(=O)N[C@@H](c2ccccc2)c2cccs2)cc1 12985401 YBLKHYGNZYLBHN-SFHVURJKSA-N 322.433 4.968 0 40 DJAB Cc1cc(F)ccc1NC(=O)c1ccccc1Cc1ccccc1 14785911 UJQRLGNRCHKPEL-UHFFFAOYSA-N 319.379 4.977 0 40 DJAB Cc1ccccc1[C@H](C)NC(=S)Nc1ccccc1Cl 16240969 NSBBOOLVGRXBFD-LBPRGKRZSA-N 304.846 4.696 0 40 DJAB CC(C)(C)c1ccc(OCC2CCNCC2)c(C(C)(C)C)c1 20221696 DAXJZCVCCZDIGE-UHFFFAOYSA-N 303.490 4.660 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1Cl 38756169 HDRCTDFMVMZRLC-AWEZNQCLSA-N 324.207 4.790 0 40 DJAB COc1ccc2c(ccn2-c2ccc(Br)c(F)c2)c1 95915966 OOZQJTUATNPVPV-UHFFFAOYSA-N 320.161 4.541 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)NC2CCCCCCC2)cc1 222889262 MBICKONJDJTNEE-IBGZPJMESA-N 317.473 4.636 0 40 DJAB Cc1ccccc1C(=O)N[C@@H](c1ccsc1)c1cccs1 390827039 SPPIREIQKMIBFU-INIZCTEOSA-N 313.447 4.637 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)OC[C@H]1C[C@@H]2C=C[C@H]1C2 1739980 WTUAQHFNZBXNHN-OUAUKWLOSA-N 312.196 4.754 0 40 DJAB CC(C)[C@]12CC[C@](C)(O1)[C@H](OC(=O)Nc1cccc(Cl)c1)C2 4110135 PZTRIVAGADMFMO-HYVNUMGLSA-N 323.820 4.625 0 40 DJAB CN(c1ccccc1)[C@@H](c1ccccc1)[C@H](O)c1ccccc1 4972174 LYCDYVURSXYADR-LEWJYISDSA-N 303.405 4.598 0 40 DJAB CN1CCC(=C2c3ccccc3CSc3ccccc32)CC1 5343183 MBGXTYVKSKOCFX-UHFFFAOYSA-N 307.462 4.820 0 40 DJAB COc1ccc(NC(=O)N(C)[C@H](C)c2cc3ccccc3o2)cc1 12824942 KSRPQZSTKYRNKD-CYBMUJFWSA-N 324.380 4.666 0 40 DJAB CCCCOc1ccccc1C(=O)Nc1ccc(Cl)cc1 14031970 BXZLGGBJPJYACP-UHFFFAOYSA-N 303.789 4.771 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)c1C 15366675 IDDAKACENWLGFT-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB c1ccc([C@@H]2O[C@H](c3ccccc3)CN2Cc2ccco2)cc1 19939453 RXRPCXBRWGXORZ-PMACEKPBSA-N 305.377 4.552 0 40 DJAB Cc1cccc(NC(=O)CCCSc2ccc(Cl)cc2)n1 37107153 DCWOMZAEHIHSEF-UHFFFAOYSA-N 320.845 4.554 0 40 DJAB OC1=NC(=S)S/C1=C/c1ccc(F)c(-c2cccs2)c1 48638664 MZMBBTLPQRJAOG-KPKJPENVSA-N 321.423 4.883 0 40 DJAB CCCCN1CCC[C@H]1c1ccc(OCc2ccccc2)nc1 72212025 HIDFCUVOYVXBHY-IBGZPJMESA-N 310.441 4.598 0 40 DJAB O=C(O)c1ccc2nc(-c3ccc(Cl)cc3Cl)sc2c1 73635336 NWZCPNFZLSSAHH-UHFFFAOYSA-N 324.188 4.968 0 40 DJAB CN(C)c1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1 73739969 XECCWINLMDABSF-UHFFFAOYSA-N 313.404 4.759 0 40 DJAB CC(C)[C@H](NCc1cccc2[nH]ccc12)c1nc2ccccc2[nH]1 88670121 NIOIQORMDKSZEG-IBGZPJMESA-N 318.424 4.531 0 40 DJAB Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C 96122674 RRCAGVTZNOVKJT-UHFFFAOYSA-N 318.376 4.743 0 40 DJAB CC1(C)[C@@H](C(=O)Nc2cccc(Cl)c2)[C@@H]1C=C(Cl)Cl 45268 RHDNKNVNMHTZRE-CMPLNLGQSA-N 318.631 4.870 0 40 DJAB CCOc1ccc(NC(=O)c2csc3c2CC[C@@H](C)C3)cc1 539469 QTMIATSCPAUCQK-GFCCVEGCSA-N 315.438 4.524 0 40 DJAB CN(C(=O)/C(=C/c1ccccc1)c1ccccc1)c1ccccc1 6420104 NGLPFRLFQQXMCL-HEHNFIMWSA-N 313.400 4.890 0 40 DJAB Cc1ccc(CN(C(=O)Nc2ccccc2)c2ccccn2)cc1 11914994 ZCYGHVOMMOEBPA-UHFFFAOYSA-N 317.392 4.629 0 40 DJAB C[C@@H](NC(=O)Cc1ccc2ccccc2c1)c1ccc(Cl)cc1 12972242 ZDDSEDKPQMKIDH-CQSZACIVSA-N 323.823 4.913 0 40 DJAB Cc1ccc(C)c(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1 13930881 CWVSRRKGYNVKRB-INIZCTEOSA-N 312.482 4.968 0 40 DJAB Cc1ccsc1C(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1 14424917 AUYKXECWGHUBSU-VIFPVBQESA-N 314.237 4.854 0 40 DJAB COc1ccc2c(c1)CCc1sc(Nc3ccccc3C)nc1-2 21005989 NFJUGJQOJZUXBV-UHFFFAOYSA-N 322.433 4.969 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)N(C1CC1)[C@@H](C)C(C)C 32824769 HGEZMBRCEWIPHB-INIZCTEOSA-N 322.452 4.706 0 40 DJAB C[C@@H](N[C@H](C)c1cnccn1)c1ccc(-c2ccccc2)cc1 89904929 CNEMOUHWCUKMJL-HZPDHXFCSA-N 303.409 4.555 0 40 DJAB O=C(c1ccc(Cl)cc1)[C@@H](c1ccccc1)N1CCCCC1 95934591 BAZZAEQKTWWCBH-GOSISDBHSA-N 313.828 4.750 0 40 DJAB Cc1cc(C)c(C[S@@](=O)[C@H](C)c2ccccc2F)c(C)c1 95948881 VAOJRHSGBASQNG-VFNWGFHPSA-N 304.430 4.761 0 40 DJAB Cc1cccc(C)c1NC(=S)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 102971973 FCQIESAORHSAGQ-BEFAXECRSA-N 316.514 4.901 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc3c4c(cccc24)CC3)cc1 224038935 VZCMHQKNIVSKHB-UHFFFAOYSA-N 315.416 4.818 0 40 DJAB CCCCOc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 1598220 ATJIIFFIVKYCEZ-UHFFFAOYSA-N 304.773 4.738 0 40 DJAB CCOc1ccccc1OCCCCCCc1c(C)n[nH]c1C 2484835 QTWZYAMTEGFSJD-UHFFFAOYSA-N 316.445 4.607 0 40 DJAB Clc1ccc(OCc2nnc(-c3ccccc3)o2)c(Cl)c1 4539516 VBPJQOIMPRSODG-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB CCOc1ccc([C@@]2(C)OC(=O)[C@H]3CCCC[C@H]32)c2ccccc12 5064735 FSKMULOLBSFSPE-FVJLSDCUSA-N 324.420 4.817 0 40 DJAB CCc1cccc2c(-c3csc(-c4ccccn4)n3)c[nH]c12 5156862 KHHUOVXGFVLDQX-UHFFFAOYSA-N 305.406 4.916 0 40 DJAB CCOc1ccc(Oc2ccccc2NC(=O)C2CCC2)cc1 6261543 QSMACPYISSEXLF-UHFFFAOYSA-N 311.381 4.616 0 40 DJAB Cc1cc2c(cc1C)C(N[C@@H](C)c1ccccc1)=NC(C)(C)C2 9341780 UFKANZGUUNBABG-INIZCTEOSA-N 306.453 4.736 0 40 DJAB Cc1nc(-c2cccs2)sc1C(=O)N[C@@H](C)CCC(C)C 10021340 NJCMNRIERGKRNN-NSHDSACASA-N 322.499 4.735 0 40 DJAB CSc1ccccc1NC(=O)CCSCc1ccccc1 10502100 RKMOYIBDKZJJBI-UHFFFAOYSA-N 317.479 4.671 0 40 DJAB CCCOc1ccc(NC(=O)c2ccccc2C)c2cccnc12 15840893 PTTBNNVBWWSHCL-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)[C@H](C)Sc2ccccc2)c1 24958385 YTBYSPOMJSLNAK-HOTGVXAUSA-N 313.466 4.661 0 40 DJAB COc1cccc(SCC(=O)c2ccc3ccccc3c2)c1 31817364 GAWPMBMIECPXQS-UHFFFAOYSA-N 308.402 4.823 0 40 DJAB C[C@H](NCc1cnc(C(C)(C)C)s1)c1ccc(Cl)cc1 59180752 GCMZEKWHFQIXQM-NSHDSACASA-N 308.878 4.945 0 40 DJAB Cc1ccc(-c2cc(-c3cccc(Cl)c3)nc(N)n2)c(C)c1 71977995 QVNOBMGQRZQOQM-UHFFFAOYSA-N 309.800 4.663 0 40 DJAB Clc1ccc(-c2cncc(Br)c2)c(Cl)c1 91365427 VLYYTTHCHGJYNH-UHFFFAOYSA-N 302.986 4.818 0 40 DJAB Cc1cc(C(=O)c2ccc(C)c(Br)c2)ccc1Cl 95916518 VCEOEYILAULDJT-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB FC(F)(F)[C@H]1CCC[C@H](c2nc(-c3cccs3)no2)C1 95955908 HQZVEIMQNVHAMM-IUCAKERBSA-N 302.321 4.634 0 40 DJAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccccc1 222677328 NRCWUZHEHASQRF-KRWDZBQOSA-N 319.807 4.996 0 40 DJAB CCCc1ccc(-c2ccc(C(=O)C(C)(C)OC(C)=O)cc2)cc1 575359110 SZYJPSVAVMRBKT-UHFFFAOYSA-N 324.420 4.831 0 40 DJAB O=C(NCc1ccc(-c2ccoc2)o1)c1cccc2ccccc12 575610425 MOAOZFYQGJAKPU-UHFFFAOYSA-N 317.344 4.623 0 40 DJAB Cc1ccccc1NC(=O)CSCc1c(F)cccc1Cl 571693 UEWNOJDIWSBOOI-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1ccc2ccc(Cl)cc2n1 1591905 OSABEOFBNZMBDI-AWEZNQCLSA-N 319.880 4.811 0 40 DJAB CN(Cc1cccs1)C(=O)c1ccccc1Nc1ccccc1 3414607 SPWGBSOZAOKXTD-UHFFFAOYSA-N 322.433 4.764 0 40 DJAB CC[C@]1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C 4028127 NVYBDSYHTNOJSQ-SYAJIYQZSA-N 314.469 4.692 0 40 DJAB COc1cc(C(C)=O)ccc1OCc1cccc2ccccc12 4342714 QVPYHHHDDCSAQI-UHFFFAOYSA-N 306.361 4.630 0 40 DJAB CC1=CC(C)(C)N=C(S)N1c1cc(Cl)ccc1Cl 5138594 LRIAPYAQRQUNHL-UHFFFAOYSA-N 301.242 4.782 0 40 DJAB Cc1cccc(CSCC(=O)Nc2ccc(F)c(Cl)c2)c1 6378232 FNTURLFSQOIBTJ-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB Clc1ccc(COc2ccc(-c3nnco3)cc2)c(Cl)c1 7441074 LDUCKXKIEVBJND-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=O)CCc1ccc(C(C)(C)C)cc1 13669335 NCIMVXQHPIAHOD-INIZCTEOSA-N 321.464 4.895 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c1 13710557 VFAKTGUIECPYSL-LBPRGKRZSA-N 321.779 4.502 0 40 DJAB FC(F)(F)c1cc2cccc(Br)c2nc1Cl 16159943 XIMJDZWUOBWZJF-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB Cc1ccccc1[C@@H](C)NC(=S)Nc1ccccc1Cl 16240968 NSBBOOLVGRXBFD-GFCCVEGCSA-N 304.846 4.696 0 40 DJAB CC(C)C[C@@H](NC(=S)Nc1ccccc1F)c1ccccc1 20624810 XAPCWOWEPFFOQF-QGZVFWFLSA-N 316.445 4.900 0 40 DJAB COc1ccc(/C=C/C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1 22606195 FPXYUMUJGRAWQU-VGMNTSGFSA-N 323.436 4.511 0 40 DJAB Cc1ccc(OCc2cccc3cccnc23)c2c1[C@@H](C)CC2=O 25823501 SGSMMKCVPWTTAU-AWEZNQCLSA-N 317.388 4.812 0 40 DJAB CCCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 36640199 JEQDUPLREMIUDB-HDAAZOAOSA-N 312.453 4.901 0 40 DJAB COc1ccc(NC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)cc1 47270995 WMVZISWOBKXGCI-HNNXBMFYSA-N 324.424 4.528 0 40 DJAB Cc1cccc(C)c1NC(=S)Nc1cccc(Cl)c1F 48416033 JJYFZJVAMDBROE-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCc1ccc(C(=O)N2Cc3ccccc3-c3ccccc3C2)o1 72078405 HSZCJGRFOXVFCZ-UHFFFAOYSA-N 317.388 4.665 0 40 DJAB CCN(c1ccc(Br)cc1F)C1CCCCC1 95915672 UITGFVJNRMJNOM-UHFFFAOYSA-N 300.215 4.747 0 40 DJAB CCOc1ccc(NC(=O)C23CC4C[C@@H](CC[C@H](C4)C2)C3)cc1 100483669 SHSYTTGECXWOFD-SSWGIJEZSA-N 313.441 4.630 0 40 DJAB CC(C)c1ccc(CCC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 102440469 NPMXTMBNFFXVEW-RARDXLECSA-N 313.485 4.684 0 40 DJAB CCc1ccc(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1 223147232 MVIHHXNESCTRIV-INIZCTEOSA-N 323.480 4.966 0 40 DJAB COc1ccccc1NC(=O)N[C@H](C)c1cc(C)c(C)cc1C 223507155 ORAQVDOJQSYWLO-OAHLLOKOSA-N 312.413 4.503 0 40 DJAB O=C(Cc1ccccc1)Sc1nc2cc3ccccc3cc2[nH]1 409391259 IOCPUSDXWDZRGK-UHFFFAOYSA-N 318.401 4.578 0 40 DJAB C[C@H](NC(=O)[C@@H](c1ccccc1)C1CCCC1)c1ccccc1 1018268 RNOKLMGWSZNXNL-JXFKEZNVSA-N 307.437 4.838 0 40 DJAB COc1ccc(-c2c(-c3ccccc3)oc3ncnc(C)c23)cc1 1106949 PQWAWTXAMWLXNE-UHFFFAOYSA-N 316.360 4.874 0 40 DJAB CC[n+]1ccc(C(Cc2ccccc2)Cc2ccccc2)cc1 2144590 IWMDPBXHKJYWPI-UHFFFAOYSA-N 302.441 4.563 0 40 DJAB CCCCc1c(SCCC(=O)O)nc2ccc(C)cc2c1C 2328494 JGUNQOVFTIIZCX-UHFFFAOYSA-N 317.454 4.761 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2n1 2653105 LXZVWGWKSIWBJU-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB Cc1cccc(NC(=O)N(C)Cc2ccc(C(C)(C)C)cc2)c1 3359257 PFMBOATXGVERQE-UHFFFAOYSA-N 310.441 4.956 0 40 DJAB COC(=O)CCCCCCCC[C@]1(C)C=CC([C@@H](C)O)=CC1 4782858 RXXXGBJMULMZIX-VQIMIIECSA-N 308.462 4.554 0 40 DJAB Cc1cc(Cl)cc(C)c1OCC(=O)Nc1ccccc1Cl 6341007 NJNFGNCPFAELHR-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)SCc1ccccc1)C2 6668725 XJSDMPCGVUAEBA-RKVPGOIHSA-N 303.471 4.844 0 40 DJAB Cc1cccc(-c2nc3ccc(NC(=O)c4ccco4)cc3o2)c1 8188138 ZEZIQBHKRWPUMU-UHFFFAOYSA-N 318.332 4.649 0 40 DJAB COc1c(Cl)cc(Cl)cc1CN[C@H](C)c1ccccc1 8535308 ZJWRMQHITANSTQ-LLVKDONJSA-N 310.224 4.853 0 40 DJAB Cc1cccc2sc(C(=O)Nc3ccccn3)c(Cl)c12 12590698 NNEVJFXGPQSIMZ-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB C[C@H](N[C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1ccccc1 12877947 UVGMZSZZUWAPHC-HOTGVXAUSA-N 318.420 4.518 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccc3ccccc3c2)c1 13015902 UYXGWDKOKRRHPT-INIZCTEOSA-N 319.404 4.863 0 40 DJAB Cc1ccc(NC(=S)N[C@H](C)CCc2ccccc2)c(C)c1 13820318 NIMKSEUZFDMLHU-MRXNPFEDSA-N 312.482 4.611 0 40 DJAB Fc1ccccc1COc1ccccc1CNC1CCCCC1 16449622 VFERFCYQAIUKIE-UHFFFAOYSA-N 313.416 4.827 0 40 DJAB Fc1ccc(NC(=S)Nc2cc(F)ccc2F)c(Cl)c1 71761737 PSECOPCBNFZONW-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB Fc1ccc(NC(=S)Nc2ccc(F)c(F)c2)c(Cl)c1 71761738 VWXQYTRYBKFYAS-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB CC[C@H](N[C@H](C)c1ccc(SC)c(OC)c1)c1ccncc1 97017087 PFEMNITWXBJBMZ-CJNGLKHVSA-N 316.470 4.614 0 40 DJAB Cc1cc2nc(Cc3nc4cc(C)c(C)cc4o3)oc2cc1C 148738478 JHTHFWIEUGRGGU-UHFFFAOYSA-N 306.365 4.793 0 40 DJAB CC/C=C/C/C=C/C[C@H](O)/C=C/C=C\C/C=C/CCCC(=O)O 150373571 MCRJLMXYVFDXLS-LHBWWMSJSA-N 318.457 4.964 0 40 DJAB COc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1C 222959087 YNMKLQHYNHLSFM-GOSISDBHSA-N 311.425 4.521 0 40 DJAB CCC[C@H](C(=O)O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C 223215999 RHBAMKGNGGOYJC-MRXNPFEDSA-N 301.430 4.559 0 40 DJAB CCc1ccc(CCC(=O)NCc2cc(CC)ccc2CC)cc1 225667727 QZYHNIAJYOSCIC-UHFFFAOYSA-N 323.480 4.623 0 40 DJAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@H](C)CC)c(C)c1 225694136 BHCRIZWWDGERHB-DNVCBOLYSA-N 321.461 4.706 0 40 DJAB CN(Cc1ccccc1)C(=O)c1sc2ccccc2c1Cl 43050 IYNGZFWYQMVNFX-UHFFFAOYSA-N 315.825 4.827 0 40 DJAB COc1ccc2c(-c3ccccc3)cc(SCC(C)=O)nc2c1 2629277 BXSOWQJWJVYWPF-UHFFFAOYSA-N 323.417 4.592 0 40 DJAB Cc1ccccc1C(=O)Nc1nc(-c2ccccc2)c(C)s1 5420773 OVDLIZZANSZLLH-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB C[C@H](CC(=O)N[C@@H]1CCSc2ccccc21)c1ccccc1 8389860 HUUQFIDPQRJCCJ-RHSMWYFYSA-N 311.450 4.534 0 40 DJAB Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c1 8983357 BLYCKKZQSBRZDV-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@H](C)C(=O)c1ccccc1 13406048 ZOYYIVKKDFCYRI-ATLSCFEFSA-N 316.441 4.509 0 40 DJAB biogenic Oc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)c(O)c1 15453786 OQJXAEYLHSDUOC-UHFFFAOYSA-N 313.356 4.980 0 40 DJAB Cc1nc2ccccc2nc1-c1csc(-c2ccccc2)n1 16265616 IHIBMPBZZFWLBQ-UHFFFAOYSA-N 303.390 4.729 0 40 DJAB C[C@H](NC(=S)Nc1cccc(Cl)c1)c1ccc(F)cc1 16316041 QZLNPHZTYVRTHH-JTQLQIEISA-N 308.809 4.527 0 40 DJAB Cc1ccc(-c2nc(Cl)n(-c3ccc(Cl)cc3)n2)cc1 22125325 KMDFPQXHGSAGBK-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB Cc1ccc(C)c(NC(=O)c2c(C)noc2-c2ccccc2)c1 35671405 SUJUMXQYPGAVCC-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB COC(=O)c1c(/C=C/c2ccc3ccccc3c2)cccc1OC 35973627 HAPQTIXKKZSSGL-ACCUITESSA-N 318.372 4.805 0 40 DJAB Cc1cc(N)cc2sc(Nc3nc4ccccc4s3)nc12 57352472 QAFZJQPQFULELU-UHFFFAOYSA-N 312.423 4.540 0 40 DJAB CC(C)c1cccc(NC(=S)N2c3ccccc3C[C@@H]2C)c1 72332229 CJVBYYOSZPNGQY-AWEZNQCLSA-N 310.466 4.958 0 40 DJAB O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1/C=C/c1ccccc1 95468419 YCSNRMFPLOGUMS-INMULRNOSA-N 310.372 4.535 0 40 DJAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 101391429 AHWGQXNCUMTDOK-SBFPOUOMSA-N 312.240 4.548 0 40 DJAB O=C(NCC1CCCCC1)/C(=C/c1ccco1)c1ccccc1 223431365 OIYVVCTXYSVKMA-XMHGGMMESA-N 309.409 4.517 0 40 DJAB CCCSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 409104952 LMMRVAFHNJWXKD-UHFFFAOYSA-N 309.438 4.745 0 40 DJAB Cc1ccc(S(=O)(=O)c2ccc(/C=C/c3ccco3)cc2)cc1 74928 FZJYLYCNILSZDG-RMKNXTFCSA-N 324.401 4.591 0 40 DJAB CCOC(=O)c1cnc2ccccc2c1Nc1ccccc1CC 98366 NIANCDYNLBYXLL-UHFFFAOYSA-N 320.392 4.718 0 40 DJAB COc1cc2ccccc2cc1C(=O)Oc1ccc(C)c(C)c1 341283 ULJIBSJVHUMYLK-UHFFFAOYSA-N 306.361 4.684 0 40 DJAB Cc1cc(C(=O)Nc2ccc(Cl)cc2)c2cc(F)ccc2n1 542669 RXYSBYJZRCHAJI-UHFFFAOYSA-N 314.747 4.588 0 40 DJAB Cc1ccc(C(=O)c2ccccc2CN2CCCCC2)cc1C 2515512 RYEVGRQTJLVVBB-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB COCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl 4385635 MHNYQBXEDUEWPJ-UHFFFAOYSA-N 321.207 4.538 0 40 DJAB Cc1c(C(=O)N[C@H]2CCSc3ccccc32)oc2ccccc12 5176986 QAQSGTWEOUMMEQ-HNNXBMFYSA-N 323.417 4.708 0 40 DJAB CCCC[C@H](CC)CNC(=O)c1ccc(Cl)cc1Cl 5978547 QPJZNFGJZYBNPX-NSHDSACASA-N 302.245 4.940 0 40 DJAB CCOc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1 6155702 TZZCNUDHCUYUMB-UHFFFAOYSA-N 323.348 4.723 0 40 DJAB Cc1cccc(NC2=NN=C(c3ccc(Cl)cc3)CS2)c1 7849898 KJUJLEQLEBFQJM-UHFFFAOYSA-N 315.829 4.567 0 40 DJAB Cc1ccc2c(c1)CCCN2c1ncnc2sc(C)c(C)c12 8188024 HYDIJLQAEJPUBX-UHFFFAOYSA-N 309.438 4.701 0 40 DJAB Cc1ccc(-c2noc([C@H](C)Oc3ccc(Cl)cc3)n2)cc1 14201628 YBCQLYRQEZNNDM-LBPRGKRZSA-N 314.772 4.838 0 40 DJAB Cc1ccc2nc(-c3cccc(NC(=O)CC(C)C)c3)oc2c1 14257936 SSARFTYZCFBJHL-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB Cc1ccc(NC(=O)N2CCc3sccc3[C@H]2C)cc1Cl 17743192 XUEXZLHFPIGPMD-LLVKDONJSA-N 320.845 4.861 0 40 DJAB CCCCNCc1ccc(-c2ccc(Br)cc2C)o1 20875891 YQACAPYGXLXDLP-UHFFFAOYSA-N 322.246 4.907 0 40 DJAB c1ccc(CNCc2ccc(OCc3cccs3)cc2)cc1 22073935 FIOWDRGPLMDLBG-UHFFFAOYSA-N 309.434 4.617 0 40 DJAB CC(=O)Nc1nc(-c2ccc(-c3ccc(F)cc3)s2)cs1 27913893 HTPROUHJEHMXPJ-UHFFFAOYSA-N 318.398 4.636 0 40 DJAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)c1cc2ccccc2[nH]1 32753909 HFXJOTZEVSKQAY-CYBMUJFWSA-N 318.376 4.747 0 40 DJAB CCCc1n[nH]c(SCc2sc3ccccc3c2Cl)n1 32907147 SPSUXCIQEVCORT-UHFFFAOYSA-N 323.874 4.918 0 40 DJAB CCC[C@@H](c1ccccn1)N(C)C(=O)Nc1ccccc1Cl 65564333 YBUVFQOCSBMQEP-INIZCTEOSA-N 317.820 4.740 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(C)ccc2F)c(Cl)c1 65695416 DLMIDIAHBFCRDT-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB C[C@]1(CCc2ccccc2)CC1(Br)Br 73351252 KRFOLFHJNKCTMW-NSHDSACASA-N 318.052 4.515 0 40 DJAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]([C@@H]3CC[C@@H]1C3)[C@H](c1ccccc1)N2 101264064 PEIGAFLQZLAFNK-FDQCIGCSSA-N 319.404 4.681 0 40 DJAB Cc1cccc(C)c1NC(=S)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 102971970 FCQIESAORHSAGQ-HNAYVOBHSA-N 316.514 4.901 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccc(Cl)cc2)cc1 222871658 BULMFBNTDIAIAS-QGZVFWFLSA-N 317.816 4.699 0 40 DJAB CCCOc1ccc2c(c1)c(CNC(C)C)c(C)n2CCC 223770195 SXHRIIZAPPFGAL-UHFFFAOYSA-N 302.462 4.647 0 40 DJAB CCCOc1ccc2c(c1)c(CNC(C)C)c(C)n2C(C)C 223770254 BNZAQHUSAMQSPB-UHFFFAOYSA-N 302.462 4.817 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)c2ccccc2OC(C)C)cc1 224567858 MGVIRYSZQGIBRW-OAHLLOKOSA-N 311.425 4.527 0 40 DJAB CCCOC1(C(=O)Nc2ccc(OC(C)C)cc2)CCCCC1 225656422 UKHLQGGEGGLUSQ-UHFFFAOYSA-N 319.445 4.542 0 40 DJAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(Cl)cc2)c1 408784780 UZWJDEWKBYCIAD-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB CCCC[C@@H]([C@H](O)c1ccc(C(C)(C)C)cc1)N(CC)CC 1687274 BEMRDDNCDPEKBZ-RBUKOAKNSA-N 305.506 4.918 0 40 DJAB COc1ccc(CCC(=O)c2cc(Cl)ccc2Cl)cc1 2516581 WTGAWXRPXYAAMY-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1cc(-c2csc(N)n2)c(C)n1Cc1ccccc1Cl 3441664 ABLKIUUMAGHYIY-UHFFFAOYSA-N 317.845 4.512 0 40 DJAB in-vitro CCCC(=O)N(Cc1ccccc1)c1nc2ccccc2s1 5299667 ADTBTGUMIVBXGI-UHFFFAOYSA-N 310.422 4.630 0 40 DJAB CCCC[C@H](CC)C(=O)Nc1cc(OCC)ccc1OCC 6051306 LATRTBDCXJNSCQ-AWEZNQCLSA-N 307.434 4.639 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2 6931110 OITWBSCFTCFHTG-UHFFFAOYSA-N 323.358 4.860 0 40 DJAB O=C(NCc1ccccc1Cl)c1cccc(Cl)c1Cl 9376776 QHFXAKXQZDSYQM-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB CC(=O)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 14258083 ZBSLMOJXGDLVHI-UHFFFAOYSA-N 321.163 4.760 0 40 DJAB CC(=O)c1cnc(Nc2ccc(Oc3ccccc3)cc2)nc1C 14607455 KQJOQICQBIBJOL-UHFFFAOYSA-N 319.364 4.524 0 40 DJAB Fc1cc(Br)ccc1Nc1nc2ccccc2s1 20303624 UKUGIWVMVFUOSU-UHFFFAOYSA-N 323.190 4.942 0 40 DJAB CC(C)CC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 21840272 XUPCDPIEBXUIPS-SFHVURJKSA-N 301.817 4.592 0 40 DJAB Cc1nc2ccccc2n1C(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C 26964834 JTIWJAYMDDYRDS-HZMBPMFUSA-N 323.223 4.576 0 40 DJAB COc1ccc(OCc2ncc(-c3ccc(Cl)cc3)o2)cc1 29465000 RVEYRQIQNORECV-UHFFFAOYSA-N 315.756 4.583 0 40 DJAB Cc1ccccc1O[C@H](C)C(=O)Nc1c(Cl)cccc1Cl 30847889 JLEXPSOFZORZQQ-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1ccccc1C(=O)Nc1ccc(CN2CCCC[C@@H]2C)cc1 40119463 CTWACDMFEJYJTL-KRWDZBQOSA-N 322.452 4.622 0 40 DJAB Cc1ccccc1CN(C)CCCc1cc(-c2ccccc2)no1 60356450 XAMNBZLLTDEMKW-UHFFFAOYSA-N 320.436 4.715 0 40 DJAB C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C)O)[C@@H]3CC[C@@H]2CC1=O 118916988 QCWCXSMWLJFBNM-FMXRJBFQSA-N 318.501 4.595 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1C 559727 PAIAZWBHQTZPEF-UHFFFAOYSA-N 322.452 4.792 0 40 DJAB C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 1018273 BKPQKNFSECMXFM-KRWDZBQOSA-N 315.416 4.774 0 40 DJAB CC(C)(c1ccccc1)c1ccc(OCC[C@@H]2CCCCN2)cc1 1543615 XERNGIBISZXPNG-FQEVSTJZSA-N 323.480 4.924 0 40 DJAB COc1cccc(-c2nnc(-c3ccc4ccccc4c3)o2)c1 1580798 SKSQMTDHWXDWFS-UHFFFAOYSA-N 302.333 4.565 0 40 DJAB FC(F)(F)[C@H]1C[C@H](c2cccc3ccccc23)Nc2ccnn21 2766670 SWDDPGIYOQIPHC-HUUCEWRRSA-N 317.314 4.697 0 40 DJAB CCOc1ccc2oc(C(=O)N[C@H](C)CCC(C)C)c(C)c2c1 3328201 VEOLQSOCSOLSRR-CYBMUJFWSA-N 317.429 4.694 0 40 DJAB Cc1ccccc1-n1c([C@H]2C[C@@H]2c2ccccc2)n[nH]c1=S 5926967 BALZDSMVKZGXHP-CABCVRRESA-N 307.422 4.509 0 40 DJAB C[C@H](c1ccccc1)N1OC1(c1ccccc1)c1ccccc1 6443345 OZSZMZQRLSYNMX-PLEWWHCXSA-N 301.389 4.896 0 40 DJAB CC(C)c1cccc(OCCN2CCCC[C@H]2c2cccnc2)c1 6624345 LGWMZWJFYITHPM-NRFANRHFSA-N 324.468 4.811 0 40 DJAB biogenic O=C(Nc1ccc(Cl)cc1)N(Cc1ccc(F)cc1)C1CC1 12987028 HTNIOPYHCHVGSI-UHFFFAOYSA-N 318.779 4.676 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)c1C 13708962 UAHHZUIKPSGOIZ-INIZCTEOSA-N 319.404 4.863 0 40 DJAB O=C(Nc1ccncc1)c1cc2sc3ccccc3c2s1 17586019 OYRLNICCWYZTPG-UHFFFAOYSA-N 310.403 4.763 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1Cl 20108229 GAUUESXOFBKZDQ-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB CC(C)CCC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 21841213 BXKAMZQWIHHHFA-IBGZPJMESA-N 315.844 4.982 0 40 DJAB CCCCC(=O)Nc1cccc(-c2nc(-c3ccccc3)no2)c1 33012718 IVVVXKKNXNAMCY-UHFFFAOYSA-N 321.380 4.532 0 40 DJAB CC[C@H](Nc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1 72207704 RWSYBTJSXWUMIM-KRWDZBQOSA-N 318.461 4.524 0 40 DJAB C[C@H]1Cc2ccccc2N1c1cc(Br)ccc1F 95915633 RSSNLIRGMVHKEB-JTQLQIEISA-N 306.178 4.671 0 40 DJAB COc1cc(C)c(C(=O)N2c3ccccc3C[C@H]2C)cc1C(C)C 225662398 RXDCSAADWDRZCY-OAHLLOKOSA-N 323.436 4.718 0 40 DJAB CCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)cc1C 225689863 LCESIPBYXDJVOJ-IBGZPJMESA-N 321.461 4.564 0 40 DJAB Cc1sc2ncnc(Sc3c[nH]c4ccccc34)c2c1C 383016 ZOTUNJHUGJWGCG-UHFFFAOYSA-N 311.435 4.941 0 40 DJAB Cc1ccc(CNc2ncc(-c3ccc(C)c(C)c3)n2C)cc1 4678744 WBJYTKKBQWUZEQ-UHFFFAOYSA-N 305.425 4.624 0 40 DJAB CC[C@@H](O)c1nc2ccccc2n1Cc1ccc(C(C)C)cc1 4911214 HCJQYYDDDOYALK-LJQANCHMSA-N 308.425 4.651 0 40 DJAB CC(C)OC(=S)Nc1ccc(Cl)c(COC(C)(C)C)c1 5732736 LBUBMRCLAAWKGM-UHFFFAOYSA-N 315.866 4.777 0 40 DJAB CCCCC(=O)Nc1c(C(=O)c2ccccc2)oc2ccccc12 6655578 MJWKMJJSQAMGFH-UHFFFAOYSA-N 321.376 4.793 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)c1 8478912 ORUJFOOWAMNJHG-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB CC(=O)c1cccc(NC(=O)c2oc3ccc(C)cc3c2C)c1 8754461 PSRNZPYDIKMRKL-UHFFFAOYSA-N 307.349 4.505 0 40 DJAB C[C@H](NC(=O)N[C@H](C)c1cc2ccccc2o1)c1ccccc1 10208312 NGOGMJGDHMZYTK-UONOGXRCSA-N 308.381 4.554 0 40 DJAB Cc1ccc([C@@H](NC(=O)CCCc2cccs2)C2CC2)cc1 25160900 LBAUTJJYDGRPFL-LJQANCHMSA-N 313.466 4.647 0 40 DJAB CCn1c(C)c(C)c2cc(C(=O)Nc3cccc(OC)c3)ccc21 27980508 PDJDISPJORGBNP-UHFFFAOYSA-N 322.408 4.539 0 40 DJAB CCOP(=O)(CCCCCCCCCCC(=O)O)OCC 39337624 FUYLQGOTIWWKQZ-UHFFFAOYSA-N 322.382 4.848 0 40 DJAB CCCCCCc1ccc(C(=O)c2cccc(OC(C)=O)c2)cc1 43209873 SLSXSRKOLPIEAR-UHFFFAOYSA-N 324.420 4.966 0 40 DJAB CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1 75282982 NZQCQVIZCHJXBJ-UHFFFAOYSA-N 322.452 4.837 0 40 DJAB C[C@H](c1ccccc1F)[S@@](=O)CCc1ccccc1Cl 83080042 NGWGKDDPPPVEGT-MPBGBICISA-N 310.821 4.532 0 40 DJAB Cc1ccc(-c2csc3nc(CCC(C)C)[nH]c(=O)c23)s1 84205787 KXEILRKTGCUKTC-UHFFFAOYSA-N 318.467 4.610 0 40 DJAB CC[C@@H](C)Oc1ccc2c(c1)c(CNC(C)C)c(C)n2CC 223770790 MWRYAYCMOJGOPG-CQSZACIVSA-N 302.462 4.645 0 40 DJAB Cc1ccc(-c2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1N 225174810 WGHCEQLNWFZPNT-UHFFFAOYSA-N 307.397 4.592 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cccc(F)c2F)c1 228951902 ADCTXLQYWXHSQZ-UHFFFAOYSA-N 320.339 4.741 0 40 DJAB O=C(NCc1ccc(-c2ccoc2)o1)c1cc2ccccc2s1 575611823 XTZALZXZYKLZJA-UHFFFAOYSA-N 323.373 4.684 0 40 DJAB Clc1ccc(Oc2ccc(NC[C@H]3CCCOC3)cc2)cc1 1560490426 WWFMSXVQHBJJDM-CQSZACIVSA-N 317.816 4.971 0 40 DJAB CCC1CCC(C(=O)Nc2ccc(Br)c(C)c2)CC1 240381 RPIRRSAPKJTVOS-UHFFFAOYSA-N 324.262 4.912 0 40 DJAB CC(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 828019 DQOISKJYNXUPAA-UHFFFAOYSA-N 302.333 4.606 0 40 DJAB CSCc1ccc(C(=O)Nc2cccc(SC)c2)cc1 3438938 NTKGVJJLEHWVON-UHFFFAOYSA-N 303.452 4.524 0 40 DJAB COC(=O)CCCCCCCC[C@@]1(C)C=CC([C@H](C)O)=CC1 4778150 RXXXGBJMULMZIX-LPHOPBHVSA-N 308.462 4.554 0 40 DJAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2Sc1nc2ccccc2s1 5727865 VDCXLCMXARBDBH-JUKMUDQWSA-N 317.479 4.782 0 40 DJAB O=C(Nc1ccc2[nH]ncc2c1)Nc1ccc(Cl)cc1Cl 6161248 SZZUFDCDADEMBX-UHFFFAOYSA-N 321.167 4.514 0 40 DJAB Cc1ccc(-c2noc(SCc3ccccc3Cl)n2)cc1 7605120 DONFQNWYTPQVLT-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB CCCCCNc1c(C)c(C)nc2c(-c3ccccc3)cnn12 7636227 DTOAASYRUSLAQL-UHFFFAOYSA-N 308.429 4.615 0 40 DJAB CC(C)=CCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7790846 OSIZHXIFUHKMSA-UHFFFAOYSA-N 324.453 4.820 0 40 DJAB CCc1ccccc1NC(=O)[C@H](CC)Oc1ccccc1Cl 20038879 IESIDYHXLSWKAZ-INIZCTEOSA-N 317.816 4.699 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1cc(Cl)ccc1C 21003406 ZAHMXKLPGOJEJS-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB Cc1cccc(CN(c2ccc(F)cc2)c2snnc2C)c1 32611849 YVALANQAKWJGBO-UHFFFAOYSA-N 313.401 4.632 0 40 DJAB COc1ccc(C)c(NC(=S)Nc2ccc(F)cc2Cl)c1 71761720 GORLXSOXZSRWRF-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB Cc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c(Br)c1 104242634 RKPMYWBZRBCRFJ-RWMBFGLXSA-N 322.246 4.522 0 40 DJAB CC(C)(C)CC(C)(C)c1ccc(-n2nc3ccccc3n2)c(O)c1 2279355 RGXIEPCTPNVIRL-UHFFFAOYSA-N 323.440 4.840 0 40 DJAB Clc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1 2455203 INLZGZMAUAHURP-UHFFFAOYSA-N 305.768 4.741 0 40 DJAB in-vivo S=C(Nc1ccc(Cl)cc1)Nc1cccc2cnccc12 3291850 IQYYJPULLHJWQJ-UHFFFAOYSA-N 313.813 4.697 0 40 DJAB c1ccc([C@@H]2C3=C(CCCC3)N3CCO[C@@]34CCCC[C@@H]24)cc1 4027513 BERGZMFIKZYZDE-CEWLAPEOSA-N 309.453 4.831 0 40 DJAB biogenic Cc1cc(C)cc(NC(=O)CSc2cn(C)c3ccccc23)c1 4059770 NRXWVVNGFINKMY-UHFFFAOYSA-N 324.449 4.526 0 40 DJAB O=C(O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2 4946779 FCOGZYVBNZBOQP-QXMHVHEDSA-N 321.401 4.871 0 40 DJAB Cc1ccc(NC(=O)Cc2coc3cc(C)ccc23)c(Cl)c1 6851659 FVNMIKCIZXCPCU-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB CCc1cccc2c1N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@H]21 6944836 YDSJQAIWFJANLN-IIMJZQEZSA-N 319.404 4.774 0 40 DJAB Cc1cc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c(C)o1 8039791 UEFLWHOFKSWEAB-FQEVSTJZSA-N 319.404 4.610 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1C(C)C 8478765 PCMIMRRVXQOLSR-LJQANCHMSA-N 311.425 4.915 0 40 DJAB Cc1ccc(C)c2sc(NC(=O)C3(c4ccccc4)CC3)nc12 12814213 XWXMOFVNBQBVET-UHFFFAOYSA-N 322.433 4.583 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1C 20481098 PRYFVNGZQJXTBZ-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB COC(=O)c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 34020089 RNXQZVFWKIPEOJ-UHFFFAOYSA-N 321.351 4.705 0 40 DJAB in-vitro Cc1ccc(/C=C/C(=O)N[C@H](CC(C)C)c2ccccc2)cc1 44846036 KDJRIUZBVLBQPB-FBRRREGBSA-N 307.437 4.912 0 40 DJAB CCc1cccc(NC(=O)Nc2cccc(Br)c2)c1 51354320 UCBHWJHSNFOWLE-UHFFFAOYSA-N 319.202 4.656 0 40 DJAB Cc1ccc(C2=NN[C@](C)(c3ccc4c(c3)CCCC4)S2)cc1 59431964 NCBBTITZJJGWTR-FQEVSTJZSA-N 322.477 4.745 0 40 DJAB O=C(NCc1cc(-c2ccco2)cs1)c1cc2ccccc2o1 1775969119 YHTNXOYUXLUCFK-UHFFFAOYSA-N 323.373 4.684 0 40 DJAB Cc1cccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)c1 351366 OIJTWTNZYDCHRH-UHFFFAOYSA-N 311.388 4.910 0 40 DJAB CCOC(=O)c1c(C)n(C2CCCCCC2)c2ccc(O)cc12 1427063 AAPTYJVSDFZHOJ-UHFFFAOYSA-N 315.413 4.727 0 40 DJAB CC1(C)COC(CCCC(=O)c2ccc3ccccc3c2)OC1 2518131 KXJXELGNEGZAHE-UHFFFAOYSA-N 312.409 4.592 0 40 DJAB Clc1c(-c2nc(-c3ccncc3)no2)sc2ccccc12 4623218 DOXWIYZISRNDKH-UHFFFAOYSA-N 313.769 4.667 0 40 DJAB CC(=O)Nc1ccccc1OCc1ccc(-c2ccccc2)cc1 5111872 GCNBOUYPKATDQO-UHFFFAOYSA-N 317.388 4.891 0 40 DJAB Cc1cc2oc(=O)cc(CSc3ccccc3F)c2cc1C 6402334 RXLVCVRGVWZMMK-UHFFFAOYSA-N 314.381 4.841 0 40 DJAB Cc1ccc(C)c(NC(=O)c2ccc(N3CCCCC3)cc2)c1 7504783 QARIKSANGXYACN-UHFFFAOYSA-N 308.425 4.546 0 40 DJAB Cc1ccc(C)c(NC(=O)c2ccc(-c3ccc(F)cc3)o2)c1 7997630 VYJOBJYFUHJRCW-UHFFFAOYSA-N 309.340 4.955 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 9355386 NFOBLWIEHXUSEE-LJQANCHMSA-N 304.393 4.513 0 40 DJAB CCOc1ccc2oc(C)c(C(=O)Nc3ccccc3C)c2c1 11865245 UUGTYRLJWBBHJF-UHFFFAOYSA-N 309.365 4.701 0 40 DJAB biogenic Cc1c2c(c(C)n1-c1ccccc1)[C@]1(CCCC[C@@H]1C)NCC2 15525257 VPMXRBXAQBXEOI-YCRPNKLZSA-N 308.469 4.645 0 40 DJAB Cc1cccc(C)c1NC(=O)CCCc1c[nH]c2ccccc12 15992644 KQEOAAOFMQYTLR-UHFFFAOYSA-N 306.409 4.746 0 40 DJAB Cc1cc(C)c2nc(-c3ccccc3Br)[nH]c2c1 70462761 ZUBIRBQOJVYQEF-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB C[C@H](CCO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 77257461 MCHQEVJMCLOQAZ-WUOIFLIFSA-N 310.522 4.779 0 40 DJAB biogenic,in-vitro Cc1ccccc1[C@@H](c1ccccc1)S(=O)(=O)c1ccccc1 102071437 CHZZASBIOUWESG-HXUWFJFHSA-N 322.429 4.558 0 40 DJAB O=c1oc2ccccc2cc1-c1csc(-c2ccccc2)n1 353541 NYIBHLXITYCPIF-UHFFFAOYSA-N 305.358 4.584 0 40 DJAB Cc1ccc(C)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 505191 HPQJBCILCAXDGT-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB Cc1cc2sc(NC(=O)c3ccccc3C)nc2cc1Cl 569706 RDWWBXSRQLYSGS-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB O=C(c1ccc(Cl)cc1)c1ccccc1CN1CCCCC1 2515505 CQGQUILLCRZUNW-UHFFFAOYSA-N 313.828 4.557 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cccs1 3367895 GUNFEVIBBNUKHO-UHFFFAOYSA-N 302.182 4.804 0 40 DJAB O[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)Cl 4050787 QREZQAIEYAIZEJ-OAHLLOKOSA-N 307.727 4.700 0 40 DJAB CCc1ccc(CNc2ncc(-c3ccc(C)cc3)n2C)cc1 4678381 JOHSZRMVCZXJMV-UHFFFAOYSA-N 305.425 4.570 0 40 DJAB CCCCc1ccc(N2C(=O)CS[C@@H]2c2ccccc2)cc1 5186943 RYUBVQJGUCAXGX-LJQANCHMSA-N 311.450 4.808 0 40 DJAB Fc1ccc(Cl)cc1Nc1ncnc2sc3c(c12)CCC3 5937555 IHVFELVTGWDTSI-UHFFFAOYSA-N 319.792 4.716 0 40 DJAB Clc1ccc(-c2nc(CSc3ncccn3)cs2)cc1 6913288 KKHNXSRRZSXSIH-UHFFFAOYSA-N 319.842 4.546 0 40 DJAB CCc1ccc(CC(=O)Nc2cc(Cl)ccc2Cl)cc1 10812468 PTGSLKHNCUZTQW-UHFFFAOYSA-N 308.208 4.737 0 40 DJAB CCOc1ccc(N[C@@H](C)c2nnc(-c3ccc(C)cc3)o2)cc1 12558088 NTEDXELLFDODOQ-AWEZNQCLSA-N 323.396 4.617 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)c(C)c1 30853467 SKHLILSHZXKEPP-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB O=C(O)c1cccc2cccc(-c3nc4ccccc4s3)c12 34927040 RKVDCYAMTNYGFQ-UHFFFAOYSA-N 305.358 4.815 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)N(C)Cc1cccc(F)c1 40098066 BYBXMXWUGIUAKI-UHFFFAOYSA-N 314.404 4.921 0 40 DJAB O=C1[C@@H]2C=CC=C3C=CC=C([C@H]32)N1c1ccc(-c2ccccc2)cc1 54360575 UCHPQUACSSPUQR-IFMALSPDSA-N 323.395 4.883 0 40 DJAB Nc1c(Br)cccc1-c1c(O)ccc2ccccc12 169800840 VELOCLGURVFXGJ-UHFFFAOYSA-N 314.182 4.557 0 40 DJAB Cc1ccc(/C=C2/SC(=O)N(Cc3cccc(C)c3)C2=O)cc1 214581859 XJARHXBGBZKOCV-GZTJUZNOSA-N 323.417 4.540 0 40 DJAB Cc1cc(Cl)c2[nH]c(-c3cccc(Br)c3)nc2c1 216915002 FUMPWOLZBDIATD-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CCC[C@](C)(OCC)C(=O)Nc1ccc(O[C@@H](C)CC)c(C)c1 225694122 BHCRIZWWDGERHB-KXBFYZLASA-N 321.461 4.706 0 40 DJAB CCC[C@H](C(=O)O)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260613186 DLRCWTSHAAQTOX-IAQYHMDHSA-N 309.837 4.686 0 40 DJAB CC(C)(C)NC(=O)c1ccc(CSCc2ccccc2)cc1 408768366 FNEJSBPTIBDWNS-UHFFFAOYSA-N 313.466 4.648 0 40 DJAB COc1ccc(CSc2nc3ccccc3s2)cc1F 973488 UIMNRKLTFCWNQY-UHFFFAOYSA-N 305.399 4.736 0 40 DJAB O=C(O)CCCCCCC(=O)c1cc(Cl)cc(Cl)c1 2378663 JSOARVXMDZLJTN-UHFFFAOYSA-N 303.185 4.601 0 40 DJAB Cc1cccc(C)c1CCC(=O)c1cccc(Br)c1 2517590 XXGRTVZQGVPIMM-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(Cl)cc1 2740182 AWTUXFVJUCTOLG-LLVKDONJSA-N 324.207 4.708 0 40 DJAB c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)nn2)cc1 5011195 UUDNVTJJCHNGJY-UHFFFAOYSA-N 309.372 4.873 0 40 DJAB Cc1cc(C)c(NC(=O)[C@H](C)SCc2ccccc2)c(C)c1 7091573 APKGVLSESFHEQC-INIZCTEOSA-N 313.466 4.872 0 40 DJAB CC1CCC(NC(=O)CSc2ccc3ccccc3c2)CC1 7784646 SIBLWLFWWGBWSL-UHFFFAOYSA-N 313.466 4.627 0 40 DJAB CC(C)Sc1ccccc1C(=O)NCc1ccc(Cl)cc1 8499232 SJOPJENWOPUWJH-UHFFFAOYSA-N 319.857 4.771 0 40 DJAB COc1ccc(CCCC(=O)Nc2cc(Cl)ccc2C)cc1 10777505 HLWIGHDZZPMGNR-UHFFFAOYSA-N 317.816 4.618 0 40 DJAB COc1ccc(Cl)cc1-c1nc(-c2ccc(Cl)cc2)no1 12655570 QUVRRTCORUBYQN-UHFFFAOYSA-N 321.163 4.719 0 40 DJAB CCCCn1nc(C)c2c(C(F)(F)F)cc(-c3ccco3)nc21 17056423 VNDSKONBRQAGHX-UHFFFAOYSA-N 323.318 4.819 0 40 DJAB O=C1Nc2ccccc2S/C1=C/c1ccc(C(F)(F)F)cc1 17062386 JFGGNGQMHJXPBU-NTEUORMPSA-N 321.323 4.791 0 40 DJAB COc1ccc(Nc2ccc(NC(=O)C[C@@H]3C=CCC3)cc2)cc1 17593433 IUYOQBYWIZPNKF-OAHLLOKOSA-N 322.408 4.734 0 40 DJAB COc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1F 18116165 MNZMOEXZUQWASY-UHFFFAOYSA-N 301.361 4.518 0 40 DJAB C[C@H]1CCC[C@H](N2CCN(Cc3cccc4ccccc34)CC2)C1 19889542 CZCKYGJDLOMYKO-RXVVDRJESA-N 322.496 4.536 0 40 DJAB CCc1cc(C(=O)N(C)c2nc3ccccc3s2)sc1C 26962580 JCZHFEBNCWDPTA-UHFFFAOYSA-N 316.451 4.505 0 40 DJAB O=C(c1cccc(Cl)c1)N1CCC[C@@H]1c1ccc(Cl)cc1 32796207 VDPPQWKSYPYKFF-MRXNPFEDSA-N 320.219 4.971 0 40 DJAB CC(C)CNc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 72213340 DVJXBBFHWMWTDK-FQEVSTJZSA-N 323.484 4.877 0 40 DJAB CCCCN1CCCC[C@@H]1c1cccnc1N1CCCCCC1 72216726 PYSHRBXSHUHSMA-LJQANCHMSA-N 315.505 4.789 0 40 DJAB CC(C)N(C(=O)CO[C@H]1CCCc2ccccc21)c1ccccc1 97104854 XUIKBIKDOYLQAT-FQEVSTJZSA-N 323.436 4.522 0 40 DJAB CC[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(OC)c(C)c1 222874950 JKIBHVFWZCFWBV-INIZCTEOSA-N 317.816 4.538 0 40 DJAB CCCCn1c(C)c(CNCC)c2cc(OCCC)ccc21 223764186 JJAHPKDKDAOUNR-UHFFFAOYSA-N 302.462 4.648 0 40 DJAB Cc1cc(Br)cc(C)c1C(=O)CCc1ccccc1 575362252 BQPZZWXGOGAUJI-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB Fc1cccc(Nc2nc(N3CCCCC3)c3ccccc3n2)c1 572923 MLMXYIUZIRHQRD-UHFFFAOYSA-N 322.387 4.503 0 40 DJAB CC(C)[C@H]1CC[C@H](C)[C@@H](C(=O)c2cccc3ccccc23)C1=O 1019825 LUSSAOZZNOQDCA-ZSZQSSIHSA-N 308.421 4.910 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2ccccc2n1 2654539 JRAXHCPZNALMHM-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB Cc1cc(Cl)ccc1O[C@@H](C)c1nnc(-c2ccccc2)o1 5960687 AGUJPQKSFBCYMZ-LBPRGKRZSA-N 314.772 4.838 0 40 DJAB CC[C@@H](C)c1ccccc1NC(=O)COc1ccc(C)cc1C 6440275 RYNWIVPWECCDIM-OAHLLOKOSA-N 311.425 4.834 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)Nc1cccc(C)c1 8382779 RNVBXVVDMILNLR-UHFFFAOYSA-N 305.377 4.799 0 40 DJAB C[C@@H](NC(=O)N[C@H](C)c1cc2ccccc2o1)c1ccccc1 10208314 NGOGMJGDHMZYTK-ZIAGYGMSSA-N 308.381 4.554 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C)c(Cl)c1 14013461 KJEXDVHDYQXAJI-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cn1c(SCc2ccc(F)cc2Cl)nc2ccccc21 15980531 UZGXMZNHXGAPRS-UHFFFAOYSA-N 306.793 4.658 0 40 DJAB C[C@H](NC(=S)Nc1cccc2ccccc12)c1cccs1 17032557 JPESDEMNEKVGCJ-LBPRGKRZSA-N 312.463 4.949 0 40 DJAB Cc1ccc(S[C@@H](C)C(=O)N[C@H](C)c2ccc(C)cc2)cc1 22526715 ILVCGOOPZTWQBM-CVEARBPZSA-N 313.466 4.661 0 40 DJAB C[C@H](NC(=O)Nc1ccccc1)c1ccc(C(F)(F)F)cc1 28988999 PNIGPDNEOOEJEG-NSHDSACASA-N 308.303 4.588 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)N1CC[C@@H]2CCCC[C@@H]2C1 40096456 XJRSVUXYDIGCOH-UONOGXRCSA-N 306.837 4.692 0 40 DJAB O=C(N[C@@H](CCc1ccccc1)c1ccccc1)C1CCCC1 40145898 SPIRWNKOYMTJST-FQEVSTJZSA-N 307.437 4.667 0 40 DJAB COc1cccc2cc(C(=O)Cc3c(C)cc(C)cc3C)oc12 68603861 NMGUYOYXTOGBQO-UHFFFAOYSA-N 308.377 4.792 0 40 DJAB CCC[C@H](C(=O)O)N1c2ccc(Cl)cc2C(C)=CC1(C)C 223215535 ONPZIZFCGXGHRL-OAHLLOKOSA-N 307.821 4.595 0 40 DJAB Cc1nc(N[C@@H](C)c2ccccc2)c2c3c(sc2n1)CCC3 3323377 XWIUAXOVMXBQIA-NSHDSACASA-N 309.438 4.662 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Sc2ccccc2Cl)c1 3447839 UIVRDTQTZSXHLZ-GFCCVEGCSA-N 305.830 4.768 0 40 DJAB Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1 4224510 PULRLYMNWGTYHQ-UHFFFAOYSA-N 310.422 4.516 0 40 DJAB Cc1cccc(N(Cc2ccccc2)C(=O)c2ccccc2F)c1 6600215 DVRQWKFHYMAFAF-UHFFFAOYSA-N 319.379 4.981 0 40 DJAB CCc1ccc(CCC(=O)Nc2cc(Cl)ccc2C)cc1 10334292 NHURBFCOBCDBNE-UHFFFAOYSA-N 301.817 4.782 0 40 DJAB CCCc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1 14291700 YNPYTSXQSOAWRE-UHFFFAOYSA-N 310.422 4.810 0 40 DJAB O=C(Nc1cccc(F)c1)c1ccccc1Cc1ccccc1 14427784 GTRCWOMQVHFJLZ-UHFFFAOYSA-N 305.352 4.669 0 40 DJAB Brc1ccccc1Nc1nc2ccccc2s1 20303609 NXYDDTGQJQBOSY-UHFFFAOYSA-N 305.200 4.802 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1 20485685 LGZOYTRQNWSAJO-HNNXBMFYSA-N 305.830 4.849 0 40 DJAB COc1ccc2[nH]c(COc3cc(C)ccc3C(C)C)nc2c1 21658796 JVDLGHRADNQFNM-UHFFFAOYSA-N 310.397 4.582 0 40 DJAB CCc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 22254810 YEXBVEXJAWLBDQ-UHFFFAOYSA-N 316.813 4.764 0 40 DJAB CCC[C@@H](NC(=O)c1nc(Cl)ccc1Cl)c1ccccc1 32903445 WWKINXJSNTWJCC-CYBMUJFWSA-N 323.223 4.660 0 40 DJAB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)c1cccc2ccccc12 39738102 RQYSFOKBYGSJJV-WWMYMODYSA-N 306.405 4.664 0 40 DJAB c1ccc(C2=N[C@H](c3ccccc3)N3[C@H]2[C@H]3c2ccccc2)cc1 101510824 GYTWZWMAZNKVQZ-URKHTJIESA-N 310.400 4.614 0 40 DJAB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)cc1 225687717 WZJUDNKAYDSTNC-IBGZPJMESA-N 321.461 4.501 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@@H]2CCc3ccccc32)c1 228957443 NQXPADYDTIYYLC-QGZVFWFLSA-N 324.424 4.819 0 40 DJAB O=C(O)[C@@H](c1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1 1621946 PAIMKQZXMVKNGS-SFTDATJTSA-N 316.400 4.881 0 40 DJAB Cc1sc(NC(=O)c2ccccc2)nc1-c1ccc(F)cc1 2630198 XTSIZFXZDVVQFQ-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB COc1ccc(NC(=S)N(CCC(C)C)CCC(C)C)cc1 3283597 RVYLEIUZUPKSEC-UHFFFAOYSA-N 322.518 4.786 0 40 DJAB CC(C)[C@@H](NC1C2CC3CC(C2)CC1C3)c1nc2ccccc2[nH]1 6651128 VJVNDOAGIFJCSK-IWTNNEHZSA-N 323.484 4.674 0 40 DJAB c1ccc(Oc2ccc(-c3nnc(-c4cccnc4)o3)cc2)cc1 8755793 MRDICUUNASEJCM-UHFFFAOYSA-N 315.332 4.591 0 40 DJAB Cc1ccc(NC(=O)N(C2=NCCC2)c2cccc(C)c2C)cc1 9316175 AMFQXRVISWHOQO-UHFFFAOYSA-N 321.424 4.843 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(F)cc2F)c1 13931207 AKZVKHZQZUTPCY-LBPRGKRZSA-N 320.408 4.629 0 40 DJAB CCCCc1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 14397536 VUZVLKGBWMNDRT-CQSZACIVSA-N 315.388 4.574 0 40 DJAB C[C@@H](NCc1ccc(-c2ccccc2)cc1)[C@H](O)c1ccccc1 19872174 NATUZEAPAOKDTI-VGSWGCGISA-N 317.432 4.565 0 40 DJAB Clc1ccc(-n2nc(Cl)nc2-c2ccccc2Cl)cc1 22125751 PPYDNWUXFGGUNS-UHFFFAOYSA-N 324.598 4.895 0 40 DJAB Cc1ccc([C@@H](NC(=O)C[C@@H]2C=CCC2)c2ccccc2)cc1C 32739273 RHBAUEMECXIISN-GCJKJVERSA-N 319.448 4.865 0 40 DJAB FC(F)SCc1ccc(CN[C@@H]2CCc3ccccc32)o1 35047678 CPUVVPWLMYOWEY-OAHLLOKOSA-N 309.381 4.513 0 40 DJAB Cc1nc(-c2cccc(Cl)c2Cl)sc1-c1ccn[nH]1 43799002 YPNJYTKKUCKNJH-UHFFFAOYSA-N 310.209 4.815 0 40 DJAB CN(CC(=O)c1ccc(Cl)cc1)Cc1cccc2ccccc12 72162122 JDBFLJJAXVNTEQ-UHFFFAOYSA-N 323.823 4.808 0 40 DJAB c1ccc(-c2ccc(OCc3nnc(-c4ccco4)o3)cc2)cc1 78958467 FVNRKKXOQJBRHT-UHFFFAOYSA-N 318.332 4.576 0 40 DJAB Clc1nc(-c2ccccc2)nc2cc(Br)ccc12 86005546 CFJZNGSRNJLEKY-UHFFFAOYSA-N 319.589 4.713 0 40 DJAB CC[C@@H](Nc1cccc(Cn2cccn2)c1)c1ccc(F)cc1 97393823 AHYKSKAHUUQWEJ-LJQANCHMSA-N 309.388 4.634 0 40 DJAB CC(C)c1cccc([C@H](C)N[C@@H]2CCO[C@@H](c3ccccn3)C2)c1 527907257 VNGGDSGLFGXKDA-LDQXTDLNSA-N 324.468 4.776 0 40 DJAB Cc1nc2ccc(C(F)(F)F)cc2n1CCc1ccccc1 76130 XQIZCVPWNIZZCL-UHFFFAOYSA-N 304.315 4.606 0 40 DJAB Cc1ccc(NC(=O)COc2cc(C)ccc2C(C)C)c(C)c1 509016 GXEAGQRWQRRLII-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB CCCn1c(-c2ccccc2Cl)nc2nc3ccccc3nc21 539131 UYGWPBFYZGBEEP-UHFFFAOYSA-N 322.799 4.710 0 40 DJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 574420 AUMJXCDETZFVKC-UHFFFAOYSA-N 317.816 4.655 0 40 DJAB O=C(CSc1cc(Cl)ccc1Cl)Nc1ccccc1 1733029 QILVBSBHNHKQJG-UHFFFAOYSA-N 312.221 4.724 0 40 DJAB Cc1cc(C)cc(CCC(=O)c2ccc(Br)cc2)c1 2517695 MYFBGZBQFWQOEF-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB O=C(O)CCc1ccc(/C=C/C=C/C=C/c2ccccc2)cc1 2565818 SINKVNIAFSCCOS-HOXLXQKJSA-N 304.389 4.987 0 40 DJAB CC(C)=C[C@H]1[C@H](C(=O)OCc2nc3ccccc3s2)C1(C)C 3152731 ZLNQLLFQSLSDQP-BLLLJJGKSA-N 315.438 4.578 0 40 DJAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3[C@@H]1CC(C)=C(C)C[C@H]1C 4028867 NNRHSNHZPUZQPQ-WIBUTAKZSA-N 324.468 4.746 0 40 DJAB biogenic S=C(Nc1ccccc1)C1=C2Sc3ccccc3N2CC1 5338382 IHYLMLSDCMXOIS-UHFFFAOYSA-N 310.447 4.654 0 40 DJAB CC1(C)[C@H]2CC[C@]1(C)[C@H](Nc1cccc(C(F)(F)F)c1)C2=O 6245713 RSQRXIODEQCIAU-JGGQBBKZSA-N 311.347 4.511 0 40 DJAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CCC1 8036808 DULNWKKMSNFUGR-UHFFFAOYSA-N 308.406 4.702 0 40 DJAB CCc1ccc(-c2nc(-c3ccc4c(c3)CC(=O)N4)cs2)cc1 8209806 VDTXIPIAFQWQSI-UHFFFAOYSA-N 320.417 4.534 0 40 DJAB FC(F)(F)Sc1ccc(CNCc2cccs2)cc1 19999314 QIWMDZURHMDPLJ-UHFFFAOYSA-N 303.374 4.650 0 40 DJAB CCCN(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1 58439627 UALZIVFTGHBSBY-UHFFFAOYSA-N 316.832 4.747 0 40 DJAB CCCN1CCCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1 72214216 DDKBPYQOFPMSQN-LJQANCHMSA-N 309.457 4.787 0 40 DJAB CC1(NC(=O)Nc2ccccc2C(F)(F)F)CCCCC1 89919279 FIGISEYDDIRBGY-UHFFFAOYSA-N 300.324 4.550 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)ccc1F 98072802 COPUURFNOBIIGK-UHFFFAOYSA-N 316.229 4.628 0 40 DJAB CC[C@H](NC(=O)Cc1ccc(C)c(C)c1)c1ccc(C)c(C)c1 218810011 WKVUGWOPRYGOHC-FQEVSTJZSA-N 309.453 4.730 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1conc1-c1ccccc1 225871232 JBORPAGIHXBZPQ-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Cc1nc2cc(NC(=O)NC(C)(C)CC(C)(C)C)ccc2s1 408978166 KWTCFWVTFNYJNT-UHFFFAOYSA-N 319.474 4.941 0 40 DJAB Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)CCC(C)(C)O2 490646 JOLJNTWASIKECV-UHFFFAOYSA-N 320.388 4.872 0 40 DJAB biogenic COc1cccc(CCC(=O)c2cc(Cl)cc(Cl)c2)c1 2516533 XVCACAPPIAYMCB-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB CCOC(=O)CCCCCC(=O)c1cc(Cl)ccc1Cl 2580346 UADLQOZRKQMNMB-UHFFFAOYSA-N 317.212 4.690 0 40 DJAB O=C(O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2 3885017 FCOGZYVBNZBOQP-VAWYXSNFSA-N 321.401 4.871 0 40 DJAB CCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1 7262342 BMKRFUGSWXXQAW-UHFFFAOYSA-N 307.796 4.558 0 40 DJAB Cc1ccc([C@H](NC(=O)c2ccccc2F)c2ccccc2)cc1 7686002 QBQYLYXPLBEHFS-HXUWFJFHSA-N 319.379 4.654 0 40 DJAB O=C(/C=C/c1ccco1)Nc1ccc(C(F)(F)F)cc1Cl 7791590 XGBWZGLDGOZSQW-GQCTYLIASA-N 315.678 4.604 0 40 DJAB Cc1c(-c2ccccc2)sc2ncnc(N3CCC(C)CC3)c12 12692277 ICMDUTXDZYOERC-UHFFFAOYSA-N 323.465 4.903 0 40 DJAB Cc1ccc([C@H](c2c[nH]c3ccccc23)N(C)C(=O)C(C)C)cc1 15670876 FLBQMTQVBLHZPH-HXUWFJFHSA-N 320.436 4.680 0 40 DJAB Cc1nc2ccccc2nc1-c1nc2cccc3cccc([nH]1)c32 16265145 YFEKWZTWHJPOSQ-UHFFFAOYSA-N 310.360 4.635 0 40 DJAB Cc1cc(NC(=O)c2ccccc2)c(C(C)C)c(Cl)c1O 26787211 ULRNXZNDNKIHMC-UHFFFAOYSA-N 303.789 4.730 0 40 DJAB Cc1cc2occ(CC(=O)Nc3ccccc3F)c2cc1Cl 39892747 QORWMGRPVSANAP-UHFFFAOYSA-N 317.747 4.715 0 40 DJAB c1ccc(-c2nc(CCNc3nc4ccccc4s3)co2)cc1 58407799 HREASQCRKDTGRR-UHFFFAOYSA-N 321.405 4.606 0 40 DJAB CC(C)Oc1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 69515998 XSFPQOJJGDGNRS-AWEZNQCLSA-N 315.438 4.593 0 40 DJAB CC1=C(C(=O)Nc2ccccc2Oc2ccccc2)CCCO1 95974981 QBPRZBXJAYSQSQ-UHFFFAOYSA-N 309.365 4.502 0 40 DJAB O=C(Nc1ccccc1CCC(F)(F)F)[C@H]1C[C@H]1c1ccco1 96462315 NMFSGHPFHAVVAE-OLZOCXBDSA-N 323.314 4.517 0 40 DJAB CC(=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 118924862 BICCYRDZEHMIOB-GDZCPINPSA-N 318.501 4.595 0 40 DJAB C[C@@H](Sc1ccccc1)C(=O)NCc1ccc2ccccc2c1 222749022 NLVNWHOUKRTHTC-OAHLLOKOSA-N 321.445 4.637 0 40 DJAB CC(C)(C)SC[C@H]1CCCCN1C(=O)/C=C/c1cccs1 390831434 RVJRJPIVFJGOIO-ATWMFIQVSA-N 323.527 4.674 0 40 DJAB CCC(=O)N1CCC[C@H]1c1cc(Nc2ccc(C)cc2)cc(C)n1 2037834512 MENROBXBMSOBCW-IBGZPJMESA-N 323.440 4.516 0 40 DJAB CC(C)(C)c1ccc(COc2ccc3ccc(=O)oc3c2)cc1 82481 MIALNKMGKVTBIW-UHFFFAOYSA-N 308.377 4.670 0 40 DJAB biogenic CCCCc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 1909314 HTPJKEUQCSABRQ-UHFFFAOYSA-N 317.816 4.700 0 40 DJAB O=C(c1ccc(Cl)cc1Cl)N1CC[C@H]2CCCC[C@H]2C1 3165486 VCBYRNHGLCVBDQ-NEPJUHHUSA-N 312.240 4.646 0 40 DJAB CC(C)Cc1nc2sc3c(=S)nc[nH]c3c2c2c1CCC2 5817375 BHXNVUHAAFNTPY-UHFFFAOYSA-N 315.467 4.589 0 40 DJAB CC[C@H](C)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 6358567 RBZVEOFENKZKPR-NSHDSACASA-N 312.413 4.600 0 40 DJAB C[C@@H](c1ccc(Cl)cc1)N(C)Cc1nc2ccccc2o1 32777542 XPGUKTCDIPJPCC-LBPRGKRZSA-N 300.789 4.674 0 40 DJAB Fc1cc(Br)ccc1-c1cncc2ccccc12 45028366 PNLWGQXNLLSZQA-UHFFFAOYSA-N 302.146 4.803 0 40 DJAB C[C@@H]1CCCN(C(=O)N[C@@H](c2cccs2)C(C)(C)C)CC1 84697647 RAYHFYQOLWVYIG-HIFRSBDPSA-N 308.491 4.667 0 40 DJAB CC(C)(C)c1cnc(COc2ccc(-c3ccccc3)nc2)o1 95455641 ARQMUUOLWRDGBP-UHFFFAOYSA-N 308.381 4.613 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)CCc2ccccc2Cl)c(C)c1 220017151 QCJGLIRGSYEHSN-OAHLLOKOSA-N 315.844 4.767 0 40 DJAB COc1ccc(OC(F)(F)C(F)(F)c2ccc(F)cc2)cc1 1083811101 WFKYOXIFJRVYGC-UHFFFAOYSA-N 318.241 4.598 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1cccc(C(F)(F)F)c1 385229 BTHDROPNSFPDIJ-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB COc1ccc(C(C)(C)C)cc1NC(=O)CCc1ccccc1 2635690 HHTURVSZKUWRTJ-UHFFFAOYSA-N 311.425 4.564 0 40 DJAB CSc1ccccc1NC(=O)/C=C/c1ccccc1Cl 6454234 LWGABBCKHZSIBA-ZHACJKMWSA-N 303.814 4.714 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(Cl)c1C 14013324 SAZNKEAWZLZQLI-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cc1cccc(COc2cccc3ccc(N4CCCC4)nc23)c1 17122934 GWUFFCZLMHKPDA-UHFFFAOYSA-N 318.420 4.722 0 40 DJAB COc1ccc(NC(=O)Nc2ccc(Cl)c(C)c2)c(C)c1 51355965 MXYDKPDPPJYRCA-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB Cc1cc(CNc2nc3ccccc3o2)c2[nH]c(C)c(C)c2c1 57991399 OXFRXMBPZCASKK-UHFFFAOYSA-N 305.381 4.846 0 40 DJAB Cc1ccc(-c2nnc([C@@H](C)N3CCCc4ccccc43)o2)cc1 72710245 ZQFVWCVIUDAJTP-OAHLLOKOSA-N 319.408 4.559 0 40 DJAB CCc1ccc(NC(=O)[C@H](CC)Oc2ccc(C)c(C)c2)cc1 113951737 XPFIWFUEGLTKPH-IBGZPJMESA-N 311.425 4.662 0 40 DJAB Cc1ccc2[nH]c(-c3ccc(Br)c(C)c3)nc2c1 137657738 NUOZAXPWUKEWLF-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB CC/C=C\C[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)OC 204993621 UKZBTRSYQIJJLK-HLMJMWMNSA-N 308.462 4.960 0 40 DJAB Cc1ccc(CCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1 222940421 CUTNBYFIGOVWRO-QGZVFWFLSA-N 321.464 4.684 0 40 DJAB COc1ccc(-c2nc(-c3ccccc3)c3ccccn23)cc1 78788 BVEJJZAGYWGDOO-UHFFFAOYSA-N 300.361 4.677 0 40 DJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 580006 HBESBVZZMNJEIL-OAHLLOKOSA-N 324.207 4.790 0 40 DJAB Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 2785564 MRMVJAIBJAZGLY-RYUDHWBXSA-N 315.726 4.505 0 40 DJAB c1cnc2c(SC[C@@H]3CCCN4CCCC[C@H]34)cccc2c1 4029137 AGHBXQNGLDCAHT-DLBZAZTESA-N 312.482 4.591 0 40 DJAB biogenic CSc1cccc(NC(=O)COc2ccc(C(C)C)cc2)c1 5476451 LNYMVKFFJBCCNN-UHFFFAOYSA-N 315.438 4.549 0 40 DJAB CC(C)c1ccccc1NC(=O)CSCc1ccc(F)cc1 7146299 STLWBZIWJUFNMC-UHFFFAOYSA-N 317.429 4.821 0 40 DJAB c1ccc([C@@H](Nc2ncnc3ccsc23)c2cccs2)cc1 12912765 ZEOBVNHFFGGSMF-OAHLLOKOSA-N 323.446 4.954 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)c(C)c1 13708854 GMHKGKZENUIXJU-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CCOc1ccccc1NC(=S)Nc1ccc(Cl)cc1 13786510 RJANQQFFOCKZBM-UHFFFAOYSA-N 306.818 4.548 0 40 DJAB COc1ccc(NC[C@H](C)Oc2cccc(C)c2)cc1Cl 19738095 ZBEBPSDMMSGGRI-ZDUSSCGKSA-N 305.805 4.536 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(F)ccc1F 22561046 ONYIHSZUDLRADU-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB c1ccc(-c2nc(CSc3nccn3C3CC3)cs2)cc1 24989139 SULXMMRTMDWDRV-UHFFFAOYSA-N 313.451 4.634 0 40 DJAB CN(C(=O)c1ccccc1OCc1ccccc1)C1CCCCC1 30750949 UYNOLUIWDXEFEB-UHFFFAOYSA-N 323.436 4.670 0 40 DJAB C[C@H](N[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 31624168 LDTLPOSPQMEXFV-UWJYYQICSA-N 315.416 4.961 0 40 DJAB Cc1ccc(-c2nc(CSc3ccc(F)c(F)c3)no2)cc1 40050118 WBSNPMLRZSBIFU-UHFFFAOYSA-N 318.348 4.616 0 40 DJAB Cc1ccc(NC(=O)c2cccc3ccccc23)c2cccnc12 41157606 FSTNNPGHVVAREY-UHFFFAOYSA-N 312.372 4.949 0 40 DJAB CC(C)CC(=O)c1ccc(Br)cc1C(F)(F)F 54270054 OXMLJGLNYLDEOJ-UHFFFAOYSA-N 309.125 4.697 0 40 DJAB O=C(O)c1cccc2c1N[C@@H](c1ccccc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21 59399163 PDTXZAZUEFJOMH-ACOUUOOQSA-N 319.404 4.681 0 40 DJAB COc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCC(C)CC1 72206559 WJWQBWZKPSJXMX-UHFFFAOYSA-N 323.864 4.518 0 40 DJAB CCc1ccc([C@H](C)N[C@@H](C)c2ccccc2-n2cccn2)cc1 83823612 QWYMQABRNFIAJB-IRXDYDNUSA-N 319.452 4.847 0 40 DJAB Clc1cc(CN2CCCc3ccccc32)c2ncccc2c1 84581967 ONCHCNSCTLJJKC-UHFFFAOYSA-N 308.812 4.841 0 40 DJAB Cc1cccc(C(=O)Nc2c(C(C)C)c(C)nc3ccccc23)n1 97104289 KGCPYRMYJPJPPP-UHFFFAOYSA-N 319.408 4.622 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2ccc(C)cc2C(C)=CC1(C)C 223222942 FUCAURGHCKTUEH-KRWDZBQOSA-N 301.430 4.640 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)CCSc2ccccc2)cc1 224447916 ZDSLXHICQJSQMB-OAHLLOKOSA-N 313.466 4.609 0 40 DJAB CC[C@@H](NC(=O)c1cc(C)c(C)cc1C)c1ccc(OC)cc1 225646768 ANULZJVGJVXYEO-LJQANCHMSA-N 311.425 4.502 0 40 DJAB CC[C@H](C(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1 575358616 ITLMBNMWFVSIHL-VIFPVBQESA-N 314.253 4.759 0 40 DJAB CC1(C)CCCC[C@H]1NC(=O)c1csc(C2CCCCC2)n1 1544109546 SQEFZZFZUQTQTI-OAHLLOKOSA-N 320.502 4.889 0 40 DJAB Clc1nc(-c2ccc(Br)cc2)nc2ccccc12 477448 LWOVKRLBRZYBQV-UHFFFAOYSA-N 319.589 4.713 0 40 DJAB CC(C)(C)Oc1ncc(-c2ccsc2)c(OC(C)(C)C)n1 480953 NNKNJNLRAFJVDB-UHFFFAOYSA-N 306.431 4.560 0 40 DJAB CCCCCn1c(COc2cccc(OC)c2)nc2ccccc21 6753105 DRAYXKCQZMSTLT-UHFFFAOYSA-N 324.424 4.814 0 40 DJAB Cc1ccc2nc(C)c(CN(CC(C)C)CC(C)C)c(O)c2c1 9111491 PIRUFSCHYUOPNF-UHFFFAOYSA-N 314.473 4.671 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1cc2c(s1)CCCCC2 12576946 JOYGMHGEJSWVSM-UHFFFAOYSA-N 305.830 4.923 0 40 DJAB O=C(Nc1cccc2cccnc12)c1cc(Cl)cc(Cl)c1 12799765 BAAYANNPWOFOGT-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CCC(=O)Oc1ccccc1[C@@H]1OC[C@@H]2[C@H](C)[C@H]1C(C)=C[C@H]2C 13541653 JIMCKQMOIJWJJV-GMRPCHGWSA-N 314.425 4.538 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(F)c(Cl)c1 13994911 KMPONKCIMWPXAS-HNNXBMFYSA-N 321.779 4.584 0 40 DJAB Clc1ccccc1-c1csc(NNc2ccccc2)n1 14095016 YZVDHNLGYQVVPX-UHFFFAOYSA-N 301.802 4.903 0 40 DJAB C[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)s1)C1CC1 18207484 DVJXDHKGRPBBIE-JTQLQIEISA-N 305.830 4.597 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1c(C)cccc1C 20456919 BPHUQPGUSPOCEF-HNNXBMFYSA-N 317.816 4.753 0 40 DJAB CC(C)COc1ccc(NC(=O)Cc2cccs2)cc1Cl 30512782 MVIDIAGNSTXHQF-UHFFFAOYSA-N 323.845 4.618 0 40 DJAB CC(C)c1ccc2nccc(Nc3ccc(C(=O)O)cc3)c2c1 78401443 VJDZOADOWGOKAM-UHFFFAOYSA-N 306.365 4.800 0 40 DJAB Cc1cc(Br)ccc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 105698111 DQZRJSQMVOINTI-AVGNSLFASA-N 322.246 4.522 0 40 DJAB Clc1ccccc1CN1CC=C(c2nc3ccccc3[nH]2)CC1 226250696 DOVMWNHUVHNQDL-UHFFFAOYSA-N 323.827 4.506 0 40 DJAB COc1cccc2cc(C(=O)C3CC(C)(c4ccccc4)C3)oc12 1104886 AORSWDAQFNNQCY-UHFFFAOYSA-N 320.388 4.992 0 40 DJAB biogenic CCO[C@H](Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1 1704845 LVHXFXVIVKWUCM-INIZCTEOSA-N 324.207 4.651 0 40 DJAB C[C@@H](NC(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1 6652045 SXBHHKFBPWRLEV-QGZVFWFLSA-N 315.416 4.774 0 40 DJAB O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCCCC1 6861827 HSZABOMGXZVHBE-UHFFFAOYSA-N 324.207 4.880 0 40 DJAB Cc1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1C 10009770 HXYNHBJTRFUGTL-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1ccccc1OC(F)F 14494750 ZQIRCHXGYBEXFZ-UHFFFAOYSA-N 311.715 4.502 0 40 DJAB C=C1c2ccccc2NC(=O)N1Cc1ccc(C(F)(F)F)cc1 25061112 IAJXWUQNZFTKQU-UHFFFAOYSA-N 318.298 4.724 0 40 DJAB Cc1ccc([C@@H]2CCCN2C(=O)c2ccc3ccccc3n2)cc1 32754086 COEBMWZDWVXQRG-FQEVSTJZSA-N 316.404 4.521 0 40 DJAB CC(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 43574029 ORNBQBCIOKFOEO-CKZWKVAMSA-N 316.485 4.515 0 40 DJAB C[C@@H](c1ccccc1F)N(C(=S)NC1CCCCC1)C1CC1 70007608 UCLZLYOMOGPOLY-ZDUSSCGKSA-N 320.477 4.558 0 40 DJAB C[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccc(C(C)(C)C)cc1 71861978 LKBQOSBUXWYHRL-CQSZACIVSA-N 313.416 4.543 0 40 DJAB C[C@H](Cc1ccncc1)Nc1ccc(OC2CCCC2)c(F)c1 95991460 CDALMDRPBADUQD-CQSZACIVSA-N 314.404 4.585 0 40 DJAB Cc1nc2cc(NC(=O)Nc3ccc4ccccc4c3)ccc2o1 409127102 GWWLTBBQKSBYQF-UHFFFAOYSA-N 317.348 4.933 0 40 DJAB CC(C)COc1ccccc1C(=O)NCC[C@@H](C)CC(C)(C)C 1537354384 LGUAWGSCIBAEHD-MRXNPFEDSA-N 319.489 4.914 0 40 DJAB Cc1nc(NC2CCCCC2)c2c3c(sc2n1)C[C@H](C)CC3 351741 DZHVRIBMEXMVOV-LLVKDONJSA-N 315.486 4.869 0 40 DJAB CN(C)C[C@H]1C[C@@H]1C1(C)c2ccccc2Sc2ccccc21 1567578 TYOMLDKWRBZLBY-PBHICJAKSA-N 309.478 4.655 0 40 DJAB Cc1ccc(NCC(=O)Nc2cccc(Cl)c2C)c(Cl)c1 3405969 UJOVZFCHYLDYQP-UHFFFAOYSA-N 323.223 4.661 0 40 DJAB Fc1ccc(-c2ccc(SCc3ccccc3F)nn2)cc1 4356361 QLVSCGLYWHAAOV-UHFFFAOYSA-N 314.360 4.714 0 40 DJAB Cc1ccc(-c2nc3cnccn3c2Nc2ccccc2C)cc1 4597400 CXBQZBGEJMCUJY-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB C[C@H]1C=C[C@@H](C)[C@@H](C(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1 5085543 URBRMKMYZLDTHF-NFQUHZNNSA-N 318.416 4.827 0 40 DJAB COc1cccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1 5514694 WUAMBQFGWSEPGZ-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB c1ccc(C[C@H](NC2CCCCC2)c2ccc3c(c2)OCO3)cc1 6580593 BDLLBNLVVMJMIJ-IBGZPJMESA-N 323.436 4.621 0 40 DJAB Cc1cccc(CSCC(=O)Nc2ccccc2C(C)C)c1 7208796 ZCMDBYWMDCZENH-UHFFFAOYSA-N 313.466 4.990 0 40 DJAB O=C(Nc1cccc2cnccc12)c1cccc(C(F)(F)F)c1 7655234 JBPOVVCZNHFFLG-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB CC(=O)c1ccc(OCc2csc(Nc3ccccc3)n2)cc1 12549346 NZWTUUXBXBITDC-UHFFFAOYSA-N 324.405 4.668 0 40 DJAB C[C@H]1CCN(C(=O)c2ccc(Cl)cc2)c2ccccc2S1 12799628 PBEZMAIDEDHTJH-LBPRGKRZSA-N 317.841 4.871 0 40 DJAB CC(C)(C)C1=C[C@@H](c2ccccc2)[C@H]2CCCC[C@@]23OCCN13 13511884 PKMKJGOXZVPWQD-WAOWUJCRSA-N 311.469 4.933 0 40 DJAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1C 13582309 NHLZQSJYQFCBDY-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB O=C(Nc1cccc2ccccc12)N1CC[C@@H]2CCCC[C@H]2C1 16544920 QCTKFFQCFGWNQO-RDJZCZTQSA-N 308.425 4.884 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)Nc1c(F)cccc1F 19075116 ZCBCWRYXZFQZLL-UHFFFAOYSA-N 317.122 4.916 0 40 DJAB Cc1cc(C[C@@H]2CCC[C@H]2NCc2ccc(C(C)C)cc2)on1 19120558 TZAACQLCUXXDBY-AZUAARDMSA-N 312.457 4.607 0 40 DJAB CC(C)c1nc(COc2ccc(Br)cc2)cs1 42273984 IQRYLRFPMPVNHO-UHFFFAOYSA-N 312.232 4.608 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(C)c(C)c1 44849139 ZIXQPWSQYFDDSB-IBGZPJMESA-N 311.425 4.716 0 40 DJAB OC1=Nc2ccsc2[C@H](c2c(F)cccc2Cl)SC1 71283162 CSWDAVXAXBXWCF-ZDUSSCGKSA-N 313.806 4.965 0 40 DJAB Cc1ccc(Cl)cc1NC(=S)Nc1cc(F)cc(F)c1 71761078 VRLKZPYXWBHSDC-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CN(C)c1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1 95916055 VUTMFTDLRDBQRM-UHFFFAOYSA-N 301.389 4.651 0 40 DJAB COc1cccc(NC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c1 223506970 AWCJGLCNXZDJRS-HNNXBMFYSA-N 312.413 4.503 0 40 DJAB CCCC[C@@H](CC)CNC(=O)COc1cc(C)ccc1C(C)C 225114758 LDOQJJZWQQXTKW-QGZVFWFLSA-N 319.489 4.830 0 40 DJAB Cc1nc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cs1 268505 DVEPQMPGOFEMAI-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB CNCCCN1c2ccccc2Sc2ccc(Cl)cc21 1849666 YHFXGBOUSIKGMZ-UHFFFAOYSA-N 304.846 4.552 0 40 DJAB world Cc1nc(N[C@H](C)c2ccccc2)c2c3c(sc2n1)CCC3 3323378 XWIUAXOVMXBQIA-LLVKDONJSA-N 309.438 4.662 0 40 DJAB Cc1ccc(C)c(CSc2nc(-c3ccccc3F)n[nH]2)c1 4879336 VFSLDOKVUUGKRL-UHFFFAOYSA-N 313.401 4.520 0 40 DJAB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 7402030 MSUKHRDAATVWON-GFCCVEGCSA-N 323.845 4.654 0 40 DJAB COc1cc(CNc2ccc(Cl)cc2)cc(Cl)c1OC 8110020 FLZTUWIWWYHKGC-UHFFFAOYSA-N 312.196 4.623 0 40 DJAB C[C@H](Sc1cc(-c2ccccc2)ncn1)C(=O)c1ccccc1 12016860 WPHBCOPKKUHQJW-AWEZNQCLSA-N 320.417 4.507 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Oc2ccc3ccccc3c2)c1C 13689143 VKVWTSSTBRJLSB-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CC(=O)Oc1cccc2ccc(/C=C/C=C/c3ccccc3)nc12 16321863 WPVMVGBBDFNIHJ-NPPOFJFTSA-N 315.372 4.887 0 40 DJAB O=C(CCc1ccccc1F)Nc1cccc(Cl)c1Cl 19173551 FQFWTYOKMFUNCS-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB O=C(N[C@H](Cc1ccccc1)c1ccccc1)C1CCCCC1 22656040 SALBRTHUPRORFB-HXUWFJFHSA-N 307.437 4.667 0 40 DJAB CCCN1CCCC[C@H]1c1cccnc1NC1CCCCC1 72214037 SXXGACPQVOKZAY-SFHVURJKSA-N 301.478 4.763 0 40 DJAB CC[C@H](C)[C@@H](CSC(F)(F)F)NCc1cccc(F)c1 95918314 NABZIKKZFWKCEL-GXFFZTMASA-N 309.372 4.583 0 40 DJAB C[C@@H]1CCCN(Cc2ccc3oc(-c4ccccc4F)nc3c2)C1 216790157 VNVVVTYUGHFWDF-CQSZACIVSA-N 324.399 4.866 0 40 DJAB Cc1cc(C)cc(O[C@@H](Cc2cccc3ccccc23)C(=O)O)c1 225048407 SLGZEPNVCFFBAM-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB Cc1cccc([C@H](NC(=O)Cc2cccs2)c2ccccc2)c1 225813960 YVIDWEIEZCKKAK-HXUWFJFHSA-N 321.445 4.505 0 40 DJAB FC(F)(F)c1c/c(=N\Cc2ccccc2)c2ccccc2o1 1408601 WLINXJHDYMXACG-KGENOOAVSA-N 303.283 4.553 0 40 DJAB COc1ccccc1CCC(=O)c1ccc(Cl)cc1Cl 2516480 YTRZJGLVDDDSLZ-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1ccc(C)c(NC(=O)COc2ccc(Cl)cc2Cl)c1 3165048 KUYGNKQWHDEUJK-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CC(C)Cc1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)cc1 4118405 UWTKYLDMUUPLSX-JXMROGBWSA-N 315.363 4.815 0 40 DJAB O=C(NC1CCCCCC1)c1ccccc1OCc1ccccc1 4933043 APIRMLUDVGHXEB-UHFFFAOYSA-N 323.436 4.718 0 40 DJAB Fc1ccccc1CSc1ncnc2sc3c(c12)CCC3 5212766 PBATXIDLSCFNLX-UHFFFAOYSA-N 316.426 4.611 0 40 DJAB Clc1ccc(Nc2ncc(-c3nc4ccccc4o3)cn2)cc1 5777529 ZWYXPDDJIIMHQV-UHFFFAOYSA-N 322.755 4.682 0 40 DJAB CC(C)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 6540819 GWNUFEQEWQNUFK-UHFFFAOYSA-N 309.743 4.994 0 40 DJAB C[C@H]1CCC[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H]1C 6932592 KPBSACQEDPKOSX-RBZYPMLTSA-N 300.229 4.548 0 40 DJAB O=C(Nc1ccccc1Cl)c1cc2cc(Cl)ccc2o1 8007006 SCBOXPPWLXVONC-UHFFFAOYSA-N 306.148 4.992 0 40 DJAB CCOc1ccccc1Nc1cc(-c2ccccc2)nc(C)n1 8614920 AQHQLXYWICIQBU-UHFFFAOYSA-N 305.381 4.594 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(C)c(Cl)c1 13994854 XRWFMSZCXUDQPU-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(-c2noc([C@@H](C)Oc3ccc(Cl)cc3)n2)cc1 14201627 YBCQLYRQEZNNDM-GFCCVEGCSA-N 314.772 4.838 0 40 DJAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)C(C)(C)C 14257943 VKOCELKNGWNHGU-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB CCC(CC)C(=O)Nc1nc2c(s1)C[C@H](C(C)(C)C)CC2 15669930 STGPXSYETSKNAA-GFCCVEGCSA-N 308.491 4.669 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1C 16318542 LJACBFVWCVEGMD-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1c(Cl)cccc1NC(=S)Nc1cc(F)cc(F)c1 17515666 LXDVGCPBPMUYNB-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCCCN1Cc2cn(-c3ccccc3)nc2-c2ccccc21 27750687 NWHWFVKMENTECH-UHFFFAOYSA-N 303.409 4.659 0 40 DJAB O=C(Nc1ccncc1)N1CCC[C@@H]1c1cccc2ccccc12 56517886 LGHHPNUIWQFNOE-LJQANCHMSA-N 317.392 4.604 0 40 DJAB Cc1[nH]c(-c2ccccc2)c2cc(-c3ccccc3)oc(=O)c12 67340112 HIPWPPPMFXHURA-UHFFFAOYSA-N 301.345 4.764 0 40 DJAB CCN(Cc1ccoc1)C(=O)Nc1ccccc1C(C)(C)C 69776135 PJLVLROMBQWQTA-UHFFFAOYSA-N 300.402 4.631 0 40 DJAB CC[C@@H](C)C(=O)c1ccc(Br)c(C(F)(F)F)c1 169165475 XAEJWTUKIAGIJS-SSDOTTSWSA-N 309.125 4.697 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2F)c(C)c1 225615366 SVVMMYUEGZPRJD-GFCCVEGCSA-N 305.780 4.587 0 40 DJAB Cc1cccc(C(=O)CCCCCBr)c1Cl 390238861 GYYSPHQSFGXVQJ-UHFFFAOYSA-N 303.627 4.786 0 40 DJAB Cc1ccc(-c2nc3ccccc3nc2N2CCCCC2)cc1 174469 RBBBERMMZAMXHQ-UHFFFAOYSA-N 303.409 4.596 0 40 DJAB CCCC[C@H](CC)CC[C@@H](C)OC(=O)[C@H](O)c1ccccc1 1600981 CDLQZWSCCQMZTE-SOLBZPMBSA-N 306.446 4.648 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1 1937492 ZAGTVEKCHNSMLE-ZHACJKMWSA-N 305.299 4.666 0 40 DJAB COc1ccc(Cl)cc1NC(=O)C12CC3CC(CC(C3)C1)C2 4405712 IGCYHCHYDBXXFM-UHFFFAOYSA-N 319.832 4.504 0 40 DJAB CCCCCCC1(C(=O)OCCN(CC)CC)CCCCC1 4896005 ZXTKENQHBPGIIC-UHFFFAOYSA-N 311.510 4.792 0 40 DJAB CC(C)(C)C1=C[C@@H](c2ccccc2)[C@@H]2CCCC[C@@]23OCCN13 13511880 PKMKJGOXZVPWQD-BBTUJRGHSA-N 311.469 4.933 0 40 DJAB C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1Oc1ccccc1Cl 21707140 SLCAOMPYKGDFKT-NEPJUHHUSA-N 301.773 4.727 0 40 DJAB Cc1cccc(C)c1NC(=O)CCc1ncc(-c2ccccc2)o1 41018858 NGTNESGQUUNINI-UHFFFAOYSA-N 320.392 4.530 0 40 DJAB FC(F)(F)COc1ccc2cc(Br)ccc2c1 42477700 LASQFNWMHZPQSJ-UHFFFAOYSA-N 305.093 4.543 0 40 DJAB Clc1nc(-c2cccs2)nc2nc(-c3ccccc3)oc12 53993892 MPOOFQXVDBZWBA-UHFFFAOYSA-N 313.769 4.667 0 40 DJAB CC(C)=C[C@@H]1[C@H](C(=O)Nc2cccc(OC(F)F)c2C)C1(C)C 58341493 MONOWMWXQYMZEV-IUODEOHRSA-N 323.383 4.773 0 40 DJAB Cc1cc([C@@H](N)c2ccccc2)cnc1SC1CCCCC1 72222803 BNVTWKDERILEMB-SFHVURJKSA-N 312.482 4.863 0 40 DJAB C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1 84697682 YLQYOYKRKRZLFP-ZDUSSCGKSA-N 317.429 4.816 0 40 DJAB CCCCOc1c(C)cc(NC(=O)[C@](C)(CC)OCC)cc1C 225686574 MRQITKQTNGXSMY-IBGZPJMESA-N 321.461 4.626 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1conc1-c1ccccc1 225871280 QXQWSLCVLAHZQS-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Fc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1cccc(Cl)c1)N2 409189643 MEHDTESDDBWVEW-XOKHGSTOSA-N 303.764 4.724 0 40 DJAB CCOc1ccc2ccccc2c1-c1nc(O)c2ccccc2n1 575410862 GXZLMHJKYGTRAW-UHFFFAOYSA-N 316.360 4.554 0 40 DJAB C[C@@H](CCc1ccco1)NC(=O)Nc1cccc2ccccc12 1242575 QAROFGXROQEASL-AWEZNQCLSA-N 308.381 4.576 0 40 DJAB C[C@@H]1CCc2nc(Nc3nc4ccc(F)cc4s3)sc2C1 4137769 KXUWJTMFKMZDQW-MRVPVSSYSA-N 319.430 4.760 0 40 DJAB O=C(O)c1cccc2c1N[C@@H](c1ccccc1)[C@H]1[C@@H]2[C@H]2CC[C@@H]1C2 4151489 PDTXZAZUEFJOMH-MFVLPEOLSA-N 319.404 4.681 0 40 DJAB Cc1ccccc1CSc1ccc(-c2ccc(F)cc2)nn1 4356421 IMCHQPGNXQHJHV-UHFFFAOYSA-N 310.397 4.883 0 40 DJAB Cc1ccc(NC(=O)Cc2nc(C)c(-c3ccccc3)s2)cc1 7844207 LIVFYURGRYUURB-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB CCc1cccc(N(C(=O)Nc2cccc(C)c2)C2=NCCC2)c1 9316160 VBPUZQSFNOZRLI-UHFFFAOYSA-N 321.424 4.788 0 40 DJAB O=C(CNc1ccccc1-c1ccccc1)Nc1ccccc1F 11618722 QMNOJSBOUAZMBO-UHFFFAOYSA-N 320.367 4.543 0 40 DJAB Cc1[nH]c2ccc(C(=O)Nc3cnc4ccccc4c3)cc2c1C 12537049 HAUWDBPFMWSCQD-UHFFFAOYSA-N 315.376 4.585 0 40 DJAB O=C(Cc1ccccc1)Nc1ccc([C@@H]2CC2(Cl)Cl)cc1 12858321 XGDQYSWYTHTVGI-HNNXBMFYSA-N 320.219 4.529 0 40 DJAB C[C@H](NC(=O)c1cc(Cl)ccc1F)c1cc2ccccc2o1 12992971 IFDLBNQHSOSSNF-JTQLQIEISA-N 317.747 4.716 0 40 DJAB Cc1cccc2cc(CNCc3ccc(F)cc3)c(Cl)nc12 13999012 KUROUSXHIHJMPT-UHFFFAOYSA-N 314.791 4.626 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)c1ccc2ncsc2c1 14739557 FPDKBHDRMGJMGY-UHFFFAOYSA-N 310.422 4.980 0 40 DJAB CCOCCOc1cccc(CNc2cc(Cl)ccc2C)c1 19738089 MWDMCYPGYSEKBA-UHFFFAOYSA-N 319.832 4.676 0 40 DJAB Cc1cc2nc(-c3ccc(Cl)cc3)cn2cc1Br 32647095 ZHSHFDBMXHPKSA-UHFFFAOYSA-N 321.605 4.726 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1c(C)cccc1C 44900157 ZDBFTVJQCRGCQN-QGZVFWFLSA-N 311.425 4.716 0 40 DJAB Cc1[nH]c2ccccc2c1C(=O)CN1CCC[C@H]1c1cccs1 58160037 AOYWLCSJUWFFFE-INIZCTEOSA-N 324.449 4.558 0 40 DJAB CCN(CC)c1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 72212862 IZXIHGLBKWNPSF-FQEVSTJZSA-N 323.484 4.655 0 40 DJAB CC(C)CN1CCC[C@H]1c1cccnc1N(C)c1ccccc1 72214262 AGGXGJTVCZBURR-IBGZPJMESA-N 309.457 4.642 0 40 DJAB C[C@@H](CNC(=O)c1ccc(C2CCCCC2)cc1)c1ccncc1 72314213 MFPSGUBEBRMFGX-INIZCTEOSA-N 322.452 4.663 0 40 DJAB O=C(c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C(F)(F)F 95728911 OIXMVMJUEDUXNJ-UHFFFAOYSA-N 304.189 4.516 0 40 DJAB COc1cccc(OC)c1C(=O)c1ccc(-c2ccccc2)cc1 95916037 VYJHHTMEQDTIAP-UHFFFAOYSA-N 318.372 4.602 0 40 DJAB c1ccc([C@@]23N=N[C@@](c4ccccc4)([C@H]4C[C@@H]42)[C@@H]2CC[C@@H]23)cc1 104280113 FWXPESVBGZKFCH-LEKSSAKUSA-N 300.405 4.919 0 40 DJAB CC[C@@H](NC(=S)Nc1ccccc1F)c1ccccc1C 225756822 DGQOOVKMWZYHSV-OAHLLOKOSA-N 302.418 4.572 0 40 DJAB COc1ccc(NC(=O)C2(C)CCCCC2)cc1C(F)(F)F 225954874 OKUWALDZDDMJMS-UHFFFAOYSA-N 315.335 4.623 0 40 DJAB CCCn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1 409095485 HPRQQFBNDFKSBB-UHFFFAOYSA-N 323.465 4.956 0 40 DJAB CCCCOc1ccc(NC(=O)c2cccc(Cl)c2)cc1 3079733 SIXLTNKKPGSFGG-UHFFFAOYSA-N 303.789 4.771 0 40 DJAB O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 6243823 BKEOZIDDOGZGNN-UHFFFAOYSA-N 306.148 4.843 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2C)c(C)c1 8558529 DGXJKXRCYAITFA-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c1 13931388 XWSKJRUKHROXTI-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB CCc1ccc(NC(=S)N[C@@H](CC)c2ccc(C)cc2)cc1 13931675 QEZQFAOWAFXVQF-SFHVURJKSA-N 312.482 4.995 0 40 DJAB Cc1ccc(NC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1 18174254 FNOZUYLNNIPCIX-UHFFFAOYSA-N 322.330 4.678 0 40 DJAB CCSc1ccccc1NC(=O)CCSc1ccccc1 20488929 YOHKADXWHWVFJM-UHFFFAOYSA-N 317.479 4.920 0 40 DJAB CC(C)c1ccc(CN(C)C(=O)c2cccc3ncccc23)cc1 40047251 ZBVPPUVGIFUUJG-UHFFFAOYSA-N 318.420 4.630 0 40 DJAB O=C1[C@H]2C=CC=C3C=CC=C([C@H]32)N1c1ccc(-c2ccccc2)cc1 54360574 UCHPQUACSSPUQR-RBBKRZOGSA-N 323.395 4.883 0 40 DJAB COc1ccc2cc([C@@H](C)C(=O)Nc3ccccc3)ccc2c1 68755520 BUDHFUSUYOOXTN-CQSZACIVSA-N 305.377 4.591 0 40 DJAB Cc1cc(Br)cc2nc(-c3ccc(Cl)cc3)[nH]c12 73633911 ALKBOAGEISFTRO-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CC[C@@H](NC(=O)c1ccc(C)cc1)c1ccc2c(c1)CCCC2 223011988 QZVMHOYBPQVQRQ-HXUWFJFHSA-N 307.437 4.755 0 40 DJAB CCC[C@@H](C(=O)O)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260613181 DLRCWTSHAAQTOX-ABAIWWIYSA-N 309.837 4.686 0 40 DJAB COc1cc(F)ccc1Oc1c(F)cc(C(F)(F)F)cc1F 1504250455 OKKNCENMZDFWGF-UHFFFAOYSA-N 322.204 4.924 0 40 DJAB CC(C)(C)c1cs[n+](-c2c(Cl)cc(Cl)cc2Cl)n1 383883 JUXOEJDDFWFREB-UHFFFAOYSA-N 322.668 4.678 0 40 DJAB Clc1ccccc1-c1cc(-c2nnco2)c2ccccc2n1 3256282 SICZONHRBFSBPW-UHFFFAOYSA-N 307.740 4.605 0 40 DJAB COc1ccc(OC)c(-c2csc(-c3cccs3)n2)c1 7643890 XXSLFVZJSHLENO-UHFFFAOYSA-N 303.408 4.556 0 40 DJAB CN(Cc1cccs1)C(=O)Nc1ccc(Cl)c(Cl)c1 14199588 WCAQMLIFXHMSHX-UHFFFAOYSA-N 315.225 4.719 0 40 DJAB CC[C@H](NC(=O)Nc1cccc(OC)c1)c1ccc(C)cc1C 20536335 MMVFQEVXLVROGC-SFHVURJKSA-N 312.413 4.585 0 40 DJAB c1ccc(Nc2nc3c(Nc4ccccc4)ncnc3s2)cc1 26897064 ZTHKYQVIGVTAJB-UHFFFAOYSA-N 319.393 4.574 0 40 DJAB CCc1ccc(NC(=O)NCc2cccc(C(F)(F)F)c2)cc1 44845427 XYUXCLZDUZXJFP-UHFFFAOYSA-N 322.330 4.590 0 40 DJAB Cc1cc(C)cc(NC(=S)N(C)c2ccccc2Cl)c1 72332185 HNCSBJPJPDRWSM-UHFFFAOYSA-N 304.846 4.790 0 40 DJAB Cc1cccc([C@@H]2CCCN2Cc2nc3cc(F)ccc3o2)c1 79092919 VLKLMNJCJCIJLZ-KRWDZBQOSA-N 310.372 4.612 0 40 DJAB CC(C)n1cc([C@H](C)N[C@@H](c2cc(F)ccc2F)C2CC2)cn1 95423503 OJHHHJACNCQITD-KPZWWZAWSA-N 319.399 4.544 0 40 DJAB CC[C@H](N[C@@H]1CCc2c(O)cccc21)c1ccc(Cl)s1 95967729 RUEBLISWSAAMQH-QWHCGFSZSA-N 307.846 4.835 0 40 DJAB CCC[C@@H](C(=O)OC)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223219341 GFOMOMHXHVTHTQ-LRDDRELGSA-N 323.864 4.774 0 40 DJAB O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)c(Cl)c1 254303175 HFGBGXHDTDVYAH-GARJFASQSA-N 313.228 4.551 0 40 DJAB Cc1ccc(Oc2ccccc2OC[C@H]2CCCN(C)C2)cc1 585266212 OEVWRWVZZXLKCF-KRWDZBQOSA-N 311.425 4.508 0 40 DJAB O=C(Cc1cccc(Cl)c1)Nc1cc(Cl)ccc1Cl 220400 SEFZIXGCXAUEFB-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)cc1 364828 XWHFQKIPYFGFOR-NSHDSACASA-N 324.207 4.708 0 40 DJAB Cc1ccccc1Nc1nc(-c2c(C)nc3ccccn23)cs1 1025790 IUUSNIAABBXVHL-UHFFFAOYSA-N 320.421 4.818 0 40 DJAB Cc1c(C)c2cc3c(c(C)c2oc1=O)O[C@H](c1ccccc1)CC3 2129324 LFGTWKSMTSGXJC-SFHVURJKSA-N 320.388 4.785 0 40 DJAB biogenic O=C(Nc1nc2ccccc2s1)C1(c2ccccc2)CCCC1 2512639 NGXTVIOATRVAOB-UHFFFAOYSA-N 322.433 4.747 0 40 DJAB FC(F)(F)[C@H]1C[C@@H](c2cccc3ccccc23)Nc2ccnn21 2766671 SWDDPGIYOQIPHC-LSDHHAIUSA-N 317.314 4.697 0 40 DJAB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C13CC4CC(CC(C4)C1)C3)C2 4615164 IIUFMMRLLGJFGU-STTGIIBXSA-N 316.485 4.961 0 40 DJAB COc1cc2ccccc2cc1C(=O)Nc1cc(F)ccc1C 5699025 RYLGIRAVLIBSPM-UHFFFAOYSA-N 309.340 4.548 0 40 DJAB Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1 6326566 KIFLZGQNHCTJPO-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB Cc1ccc(NC(=O)CCc2ncc(-c3ccccc3)o2)cc1C 8751391 HXIFVGXBCVZOIX-UHFFFAOYSA-N 320.392 4.530 0 40 DJAB O=C(N[C@@H](c1ccccc1)c1cc2ccccc2o1)C1CCCC1 9335966 HGHGZQFYSUQMSJ-FQEVSTJZSA-N 319.404 4.829 0 40 DJAB Cc1ccc(NC(=O)CNc2ccccc2-c2ccccc2)cc1 11618643 HMOGPMGRZKAWJB-UHFFFAOYSA-N 316.404 4.713 0 40 DJAB Cc1[nH]c2ccccc2c1C(=O)N[C@@H]1CC[C@H]2CCCC[C@@H]2C1 12797849 MQXWGACCOFICEH-BZUAXINKSA-N 310.441 4.565 0 40 DJAB O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1cc(F)ccc1F 12939567 IXSVJESMHPKYBS-UHFFFAOYSA-N 321.326 4.788 0 40 DJAB COc1ccc(-c2nc(NC3CCCCC3)sc2C)cc1 13896828 HWGQMCYYYYPXON-UHFFFAOYSA-N 302.443 4.872 0 40 DJAB C[C@@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(F)cc1F 14242797 SFIKQXYGIUKLMY-SECBINFHSA-N 310.731 4.501 0 40 DJAB Clc1ccccc1-c1nnc(CSc2ccccc2)o1 19929546 CDQYKALOTGLIJM-UHFFFAOYSA-N 302.786 4.682 0 40 DJAB CC(C)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccccc1 20037739 GDKYYTSLHZJOKK-GOSISDBHSA-N 315.844 4.786 0 40 DJAB Cc1ccc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1 20485380 HFIXHIYEWVPZAV-UHFFFAOYSA-N 315.416 4.934 0 40 DJAB c1csc(-c2nc(CN3CCC[C@H]3c3cccs3)co2)c1 24821965 CCEUSJVZXTWIRJ-ZDUSSCGKSA-N 316.451 4.802 0 40 DJAB COc1ccccc1/C=C/C(=O)N[C@@H](CC(C)C)c1ccccc1 44884715 LXFKMGGPMABLON-KQDNUWKFSA-N 323.436 4.612 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(C)cc(C)c1 44949632 JNHCPUQNDUYTPG-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CCOc1ccc2nc(Nc3nc4ccccc4o3)sc2c1 57352536 MPVUWWLJNQDIDW-UHFFFAOYSA-N 311.366 4.580 0 40 DJAB CCc1ccc(C(=O)Nc2ccc(OC3CCCC3)cc2)s1 83825476 FGIYPLPZANJGIF-UHFFFAOYSA-N 315.438 4.884 0 40 DJAB O=C(CC12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2)N1CCCC1 100775145 CXJKTNJDPKPCSS-NFAVZRQZSA-N 323.480 4.537 0 40 DJAB CCN(CC12CC3C[C@@H](CC[C@H](C3)C1)C2)C(=O)c1cccs1 101024366 JBIBAYLCEIHHED-JYMZVQIXSA-N 317.498 4.817 0 40 DJAB Cc1ccc(C)c(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c1 223001304 RBAQIWYLUWOGJX-INIZCTEOSA-N 307.437 4.673 0 40 DJAB Cc1ccc(C[C@@H](Oc2ccccc2C(C)C)C(=O)O)cc1C 225034152 KHKQWGGEQQXLDU-LJQANCHMSA-N 312.409 4.502 0 40 DJAB CCC[C@H](C)NC(=S)Nc1cccc(-c2csc(C)n2)c1 225180604 PWAYXZDFFREIAM-NSHDSACASA-N 319.499 4.594 0 40 DJAB Cc1cc(N)cc(Cl)c1NC(=O)c1ccc(C(C)C)cc1 226756488 IDKKDZZGIYSEFI-UHFFFAOYSA-N 302.805 4.606 0 40 DJAB O=C1CS[C@@H](c2ccccc2Cl)N1c1ccc(Cl)cc1 408558803 VWOVMMCNGJLKAC-HNNXBMFYSA-N 324.232 4.772 0 40 DJAB CC(C)CN1C(=O)/C(=C\c2ccc(Cl)cc2)c2ccccc21 409115532 JJUIBPSSBGFTBY-BOPFTXTBSA-N 311.812 4.883 0 40 DJAB CCOC(=O)[C@@H](CC)Sc1nc2c(C)c(C)ccc2cc1C 420925 KALLOMXFXOECGZ-OAHLLOKOSA-N 317.454 4.594 0 40 DJAB CCc1ccc(OCC(=O)Nc2ccccc2[C@H](C)CC)cc1 568961 DETJAZCKRXKOHG-OAHLLOKOSA-N 311.425 4.780 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4064780 ORNBQBCIOKFOEO-LWRBVXSGSA-N 316.485 4.515 0 40 DJAB biogenic Cc1cc(C)c2nc(NC(=O)c3cccc(Cl)c3)sc2c1 6796578 WYOZLWDEYIHUAH-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB CC(C)c1ccccc1NC(=O)c1ccc(N2CCCC2)cc1 7382774 HPOLAXXMBHUIOF-UHFFFAOYSA-N 308.425 4.663 0 40 DJAB CCc1ccccc1NC(=O)CCCc1nc2ccccc2s1 7724281 GZHSDCMANWGLAO-UHFFFAOYSA-N 324.449 4.820 0 40 DJAB COc1ccc(Nc2ccccc2NC(=O)C2CCCC2)cc1 12543334 YKAZJCNRYKBZBL-UHFFFAOYSA-N 310.397 4.568 0 40 DJAB Fc1ccc(NC(=S)Nc2ccccc2Cl)c(Cl)c1 16221493 HXMWCOLUXYDQGG-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB Fc1ccc(COc2ccc(Br)cc2)c(Cl)c1 22146462 UHCKFDIBRAOTNV-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1cc(C)c(NC(=O)CCOc2cccc(C)c2C)c(C)c1 24484791 SCQDVTBMMCTICZ-UHFFFAOYSA-N 311.425 4.636 0 40 DJAB O[C@@H](c1ccccc1Br)c1cccc2ccccc12 55203413 SGTCVWRCSZRIQN-QGZVFWFLSA-N 313.194 4.684 0 40 DJAB O=N[C@@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 64220180 VGJRZAPBVFHVCC-LJQANCHMSA-N 319.335 4.913 0 40 DJAB Cc1c(Cl)ccc2c(Nc3ccccc3C(=O)O)ccnc12 78401465 CIHHQJGTCGAWLJ-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB CC(C)n1cc([C@@H](C)N[C@H](c2cc(F)ccc2F)C2CC2)cn1 95423504 OJHHHJACNCQITD-XIKOKIGWSA-N 319.399 4.544 0 40 DJAB O=C(O)c1cc(-c2ccccc2)nc2ccc(Cl)c(Cl)c12 1857793869 MPAXFERNGASIGU-UHFFFAOYSA-N 318.159 4.907 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1ccc(Br)cc1 335605 SRKCFMGYCIWAEJ-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1 367085 ABBAAUVWZONDMO-UHFFFAOYSA-N 313.828 4.582 0 40 DJAB CCCN(CCC)C(=O)C[C@@H](c1ccc(C)cc1)c1ccco1 552214 BRYJKRVHLQXRQI-SFHVURJKSA-N 313.441 4.759 0 40 DJAB CCCCOc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12 1797540 GGWZJHNJSANIDQ-UHFFFAOYSA-N 308.377 4.947 0 40 DJAB Cc1ccccc1Nc1c(-c2cccnc2)nc2cccc(C)n12 2468908 RCDVKZRXKRQFGH-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB Cc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(C)c3n2)cc1 2741266 CQYFSQGUWOSBIS-UHFFFAOYSA-N 313.351 4.759 0 40 DJAB OC(Cc1c[nH]c2ccccc12)(c1ccccc1)c1ccccc1 3073624 MEUKPODTXKAQHY-UHFFFAOYSA-N 313.400 4.647 0 40 DJAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CC=CCC1 9217784 AVTMTNYAXUTDRY-AWEZNQCLSA-N 315.800 4.573 0 40 DJAB CCc1ccc(NC(=O)c2ccc(Cc3ccccc3)o2)cc1 36636054 SQPZMHVVSSIGIF-UHFFFAOYSA-N 305.377 4.685 0 40 DJAB O=C(NC1CCCCC1)c1ccc(-c2cccc(Cl)c2)o1 59843414 LATMHLLDFWHWPQ-UHFFFAOYSA-N 303.789 4.663 0 40 DJAB CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=Cc1cccs1 63121349 RLUWRGLWLRZYQC-UHFFFAOYSA-N 310.422 4.580 0 40 DJAB O=C(Nc1ccccc1Cl)N1CCC(c2cccs2)CC1 75157083 CZFPUILTPUXWAE-UHFFFAOYSA-N 320.845 4.813 0 40 DJAB CC[C@H](C)n1c(-c2cccc(C)c2)nc2nc3ccccc3nc21 542321 HBHKHWQUPXBPSE-AWEZNQCLSA-N 316.408 4.926 0 40 DJAB COc1ccc([C@@H](C(=O)c2ccccc2)c2ccccc2)cc1 1672531 OSTWOIBSEBPRSM-FQEVSTJZSA-N 302.373 4.710 0 40 DJAB in-vitro Cc1cc(C)cc(NC(=S)Nc2ccc(F)c(Cl)c2)c1 3295850 XQBBGIYZOWLPSX-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB C/C(=C/c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 4680320 OECOHTLTOQUBNW-OWBHPGMISA-N 320.417 4.852 0 40 DJAB N=C1NC(c2ccc(Cl)cc2)=C[C@@H](c2ccc(F)cc2)S1 5945032 LLDYQVNFVDGWMZ-HNNXBMFYSA-N 318.804 4.832 0 40 DJAB c1ccc(C[C@H](CCNCc2ccco2)c2ccccc2)cc1 8991759 PJSOPOCDCSDNCY-FQEVSTJZSA-N 305.421 4.786 0 40 DJAB C[C@@H](NC(=O)c1cc(C2CC2)nc2ccccc12)c1cccs1 9577627 GSBJSZQDXGFVDC-GFCCVEGCSA-N 322.433 4.665 0 40 DJAB C[C@@H](Sc1ccc(Cl)cc1)c1nc(-c2cccnc2)no1 12655111 FFDMESUGDAORRT-SNVBAGLBSA-N 317.801 4.638 0 40 DJAB CCc1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)cc2)cc1 13931002 BLORVSLIYHBQTL-GFCCVEGCSA-N 318.873 4.950 0 40 DJAB CC(C)c1cc(C(=O)Nc2ccccc2F)c2ccccc2n1 14634261 CSWAHGJLCDZEIC-UHFFFAOYSA-N 308.356 4.750 0 40 DJAB Cc1ccc(-n2c(-c3ccc(N)cc3)nc3ccccc32)cc1C 73740016 XZXTZGBEHVELJS-UHFFFAOYSA-N 313.404 4.892 0 40 DJAB CCc1ccc([C@H](C)NC2CCN(Cc3ccccc3)CC2)cc1 75568135 QLPCTHZGQRNNKE-SFHVURJKSA-N 322.496 4.564 0 40 DJAB Fc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1 216784642 MAPJBFMSGPITLP-UHFFFAOYSA-N 324.424 4.725 0 40 DJAB CCc1ccc([C@H](C)NC(=O)CCc2ccccc2Cl)cc1 224317337 FICXFLUVEJGRGT-AWEZNQCLSA-N 315.844 4.712 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)Cc2ccc(Cl)cc2F)c1 224955914 JEHWPHVPIBIOAT-CYBMUJFWSA-N 319.807 4.516 0 40 DJAB CC[C@H]1CCC[C@]1(C)C(=O)Nc1nc2c(s1)CCCC2(C)C 1583037686 MKOGPSHTJMMHAX-SGTLLEGYSA-N 320.502 4.912 0 40 DJAB O=C(Nc1ccccc1)c1sc(Cl)nc1-c1ccccc1 384912 OIGXWXMBCSDUHY-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB C=C1c2cc(OCC)ccc2NC(=O)N1c1cccc(Cl)c1 580126 PZTYTUCMKDHVPD-UHFFFAOYSA-N 314.772 4.762 0 40 DJAB CCc1cc2c(cc1C1(C)OCCO1)C(C)(C)CCC2(C)C 3122386 HQYLUMIMYUCXPC-UHFFFAOYSA-N 302.458 4.818 0 40 DJAB Cc1cccc2c1[C@H]1c3c(C)cccc3[C@H](CC(=O)O)C[C@@H]1CC2 5742925 XWLULYBRJARUIE-HOIFWPIMSA-N 320.432 4.960 0 40 DJAB CCCC[C@@H](CC)CNC(=O)COc1ccc(C(C)(C)C)cc1 5951708 PVTYWJAHAPMMIQ-MRXNPFEDSA-N 319.489 4.696 0 40 DJAB CC(=O)Nc1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1 7845402 ADCVVSUNTPUCBU-UHFFFAOYSA-N 312.369 4.575 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc2ccccc2c1 8050678 UCMZQPGIYNDXCI-HXUWFJFHSA-N 319.404 4.944 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)N1[C@H](C)CCC[C@H]1C 13328124 IVFOBGWHYUNDKI-HUUCEWRRSA-N 311.425 4.642 0 40 DJAB CCCCn1c(NCc2ccccc2OCC)nc2ccccc21 13361854 XDNOZRYSZPWKRE-UHFFFAOYSA-N 323.440 4.847 0 40 DJAB Cc1ccc(NC(=S)N[C@H]2CCCc3ccccc32)c(C)c1 13823358 NCDOZIDTPXZWQY-SFHVURJKSA-N 310.466 4.667 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1 13930877 GOQFVGLQOPADDJ-INIZCTEOSA-N 312.482 4.968 0 40 DJAB CSc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2)cc1 20025377 PYNRILFLOXOACH-NSHDSACASA-N 305.830 4.553 0 40 DJAB O=C(Nc1ccc(N2CCc3ccccc32)cc1)c1cccs1 40116114 WVQRRCILTQZEET-UHFFFAOYSA-N 320.417 4.695 0 40 DJAB CCC[C@H]1CCCN([C@@H](C)c2nnc(-c3cccs3)o2)CC1 84740773 SXSWLKUQIYJNSH-KBPBESRZSA-N 319.474 4.761 0 40 DJAB Cc1ccc2nc(N3CCC[C@H](C)C3)nc(-c3ccccc3)c2c1 97105901 VAZLFMPXWHNLLK-INIZCTEOSA-N 317.436 4.842 0 40 DJAB C1=C[C@@H]2[C@H](C1)[C@@H]1N=N[C@@H]2[C@@H]2[C@@H]3C[C@@H](Sc4ccccc4)[C@H](C3)[C@@H]12 101167788 GRLFBTVITHDOBB-WUYFKFAHSA-N 322.477 4.828 0 40 DJAB CCc1ccc(NC(=S)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1 102229508 GZDJXDBTRKVIGE-APWZRJJASA-N 316.514 4.846 0 40 DJAB CCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OC)c(C)c1 225652402 QFZAWEAPLQITAA-LJQANCHMSA-N 321.461 4.708 0 40 DJAB CCCNC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 225772819 YNLXFEFPKUUYHK-UHFFFAOYSA-N 304.777 4.664 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@@H]2CCC[C@@H](C)[C@H]2C)c1 228971644 IPKDNEZGQOVLQF-BZUAXINKSA-N 318.461 4.956 0 40 DJAB Cc1ccc(Sc2c(-c3ccccc3)nc3ncccn23)cc1 88636 GCTBOIHKNFXLGT-UHFFFAOYSA-N 317.417 4.856 0 40 DJAB Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 204705 DVJCJFDBQDHKRT-UHFFFAOYSA-N 315.372 4.871 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)Nc2ccc(Cl)cc2)C1 250087 HQDQNRDTCIHVSE-YOEHRIQHSA-N 306.837 4.773 0 40 DJAB CC[C@@]1(C)C[C@](CCNCc2ccccc2)(C(C)C)CCO1 2111476 WQVPNGWXOMBDFI-VQTJNVASSA-N 303.490 4.788 0 40 DJAB biogenic CCOc1ccc(-c2c(C)c3cc(OCC)ccc3oc2=O)cc1 2573920 KXNNUABMWKARFA-UHFFFAOYSA-N 324.376 4.566 0 40 DJAB OC1=N[C@@H](c2ccccc2)Nc2scc(-c3ccccc3)c21 4571709 MUQVIEPSMMWYPM-MRXNPFEDSA-N 306.390 4.844 0 40 DJAB Cc1cc(-c2noc(/C=C/c3ccccc3)n2)c2ccccc2n1 4694879 APUQGOBKYDFBEE-VAWYXSNFSA-N 313.360 4.764 0 40 DJAB COc1ccc(Nc2cc(Nc3ccc(C)cc3C)ncn2)cc1 6794107 QDMZKFMJBVPJKI-UHFFFAOYSA-N 320.396 4.589 0 40 DJAB O=C(Nc1ccccc1)N[C@H]1CCSc2ccc(Cl)cc21 14246006 QOKHKDAFTZPEDZ-AWEZNQCLSA-N 318.829 4.699 0 40 DJAB Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)c(Cl)c2)cc1 24372923 AGEANYLUPVWQHH-OQLLNIDSSA-N 310.784 4.503 0 40 DJAB Cc1cccc2nc(-c3ccc(O)cc3)c(Nc3ccccc3)n12 35615759 CKWXUBGNKXQTHP-UHFFFAOYSA-N 315.376 4.759 0 40 DJAB COc1cccc(CCCCCCc2ccccc2)c1C(=O)O 35973640 VHNNPYCCQIFODV-UHFFFAOYSA-N 312.409 4.739 0 40 DJAB CC(C)(C)c1ccc2oc(Cc3cc(F)ccc3F)nc2c1 199797357 MCDQKTCBZGVWEA-UHFFFAOYSA-N 301.336 4.994 0 40 DJAB CCCOc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 225502855 KKHLWUUWVDGVKT-UHFFFAOYSA-N 323.436 4.926 0 40 DJAB CC[C@@H](C(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1 575358613 ITLMBNMWFVSIHL-SECBINFHSA-N 314.253 4.759 0 40 DJAB O=c1oc(-c2ccccc2)nc2scc(-c3ccccc3)c12 126508 GSCYIBYSECKRIS-UHFFFAOYSA-N 305.358 4.584 0 40 DJAB Cc1cc(C)c(C(=O)c2sc3nc(C)cc(C)c3c2N)c(C)c1 2692948 JSHHCEJUEHFGRE-UHFFFAOYSA-N 324.449 4.652 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1cccc(-n2cccc2)c1 5110296 KLSPOVOKEJGBPA-UHFFFAOYSA-N 310.784 4.691 0 40 DJAB O=C(c1cc(Cl)ccc1Cl)N1CC[C@H](c2ccccc2)C1 5174041 WDYMIIPGBYETTP-ZDUSSCGKSA-N 320.219 4.623 0 40 DJAB Cc1occc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 6254737 TVZPYCLGFMTQAA-UHFFFAOYSA-N 304.560 4.801 0 40 DJAB CCc1ccc([C@@H](NC(=O)c2ccccc2)c2cccs2)cc1 8062273 QVBDQKKBRNGSII-LJQANCHMSA-N 321.445 4.830 0 40 DJAB CC(C)Oc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1 8477646 IBUQJGKBEUHGSZ-UHFFFAOYSA-N 313.397 4.513 0 40 DJAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CC=CCC1 9217785 AVTMTNYAXUTDRY-CQSZACIVSA-N 315.800 4.573 0 40 DJAB COc1ccc(-c2cc(Nc3ccc(C)cc3)nc(C)n2)cc1 11907657 RLOQZBSOLSIOCH-UHFFFAOYSA-N 305.381 4.513 0 40 DJAB CCCOc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1 12411341 YBANGHRLNKZSGE-UHFFFAOYSA-N 317.816 4.814 0 40 DJAB Fc1ccc(COc2ccccc2CNC2CCCCC2)cc1 16449617 DGBVVELSIIORKW-UHFFFAOYSA-N 313.416 4.827 0 40 DJAB c1ccc(-c2ccc(CN[C@@H]3CCOc4ccccc43)cc2)cc1 25357005 YNELPAIDTFBXKK-OAQYLSRUSA-N 315.416 4.967 0 40 DJAB CCc1ccc(NC(=O)[C@@H](CC)Oc2cccc(Cl)c2)cc1 30853875 NVYCELAEIHQXOE-QGZVFWFLSA-N 317.816 4.699 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2cc[nH]c2c1 32930044 YZEHYEJZBCFLNJ-UHFFFAOYSA-N 305.164 4.727 0 40 DJAB C[C@@H](Cc1cccc2ccccc12)C(=O)NCC1CCCCC1 224943553 UGDAWCPPISCABK-INIZCTEOSA-N 309.453 4.715 0 40 DJAB CC[C@H](CNC(=S)Nc1ccc(C)cc1)Cc1ccccc1 225629252 OAWRMJUNJXQGLU-INIZCTEOSA-N 312.482 4.550 0 40 DJAB C1C[C@H]2CC3(SCCS3)[C@@H](C1)CC21SCCS1 160313 JRPFJSGYZHGFQT-QWRGUYRKSA-N 304.571 4.549 0 40 DJAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCCCC2)o1 202890 NGXCLMACYLTLMU-QGZVFWFLSA-N 322.408 4.792 0 40 DJAB COc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1 412100 LXOYHIWGZSTGHR-UHFFFAOYSA-N 321.424 4.755 0 40 DJAB Clc1ccc(SCc2cn3cc(Cl)ccc3n2)cc1 501929 ZEICBLKBJVWYRX-UHFFFAOYSA-N 309.221 4.933 0 40 DJAB CCC/N=c1\cc(-c2ccc(OC)cc2)oc2ccc(CC)cc12 1892465 USJRIJWQNVIKED-ZBJSNUHESA-N 321.420 4.982 0 40 DJAB FC(F)(F)[C@@H]1C[C@@H](c2cccc3ccccc23)Nc2ccnn21 2766669 SWDDPGIYOQIPHC-GJZGRUSLSA-N 317.314 4.697 0 40 DJAB CC(C)=CC(=O)Nc1nc2ccc(SC(F)F)cc2s1 3266981 TYRURKCRXQAPSX-UHFFFAOYSA-N 314.382 4.516 0 40 DJAB Cc1ccc(NC(=O)[C@H](Nc2ccccc2)c2ccccc2)cc1 3327113 AASLYBMLLLNNCD-HXUWFJFHSA-N 316.404 4.787 0 40 DJAB CC(/C=C1\N=C(c2cccc(Cl)c2)OC1=O)=C\c1ccccc1 5172969 HEVAASCJRXQIJS-NEOBQEPSSA-N 323.779 4.631 0 40 DJAB CCc1ccc(C(=O)[C@@H](C)Sc2nc3cc(C)ccc3[nH]2)cc1 5357164 VORXIBZLUZKKBP-CYBMUJFWSA-N 324.449 4.797 0 40 DJAB CCC[C@@]1(C)Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 5546041 DHCNZIMQSIXFMW-AZUAARDMSA-N 306.409 4.746 0 40 DJAB Cc1cc(C)c2c(n1)sc1c(Nc3ccccc3)ncnc12 6719050 HXUSRHQGLBONAF-UHFFFAOYSA-N 306.394 4.600 0 40 DJAB COc1ccccc1C(=O)Nc1cccc(Oc2ccccc2)c1 6945596 UTTYWFLDTDLAPM-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB Cc1cc(/C=N/c2ccccc2)c(C)n1-c1ccccc1C(=O)O 6962506 WAMKCSGQFIGFEN-FYJGNVAPSA-N 318.376 4.543 0 40 DJAB C[C@H](c1ccccc1)N1C(=O)c2ccccc2N[C@@H]1c1ccco1 9339293 JTQMVSIPZVHNSC-KUHUBIRLSA-N 318.376 4.607 0 40 DJAB CCCC(=O)Nc1ccc(O)c(-c2nc3cc(CC)ccc3o2)c1 12856602 RPWVMZLFFXNTCP-UHFFFAOYSA-N 324.380 4.501 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](CC)Oc1ccccc1C 14001270 GJEPMJZPAZCZQU-KRWDZBQOSA-N 311.425 4.662 0 40 DJAB O=C(c1ccc2ccccc2c1)N(Cc1ccc(F)cc1)C1CC1 18090516 ZSGIORLUMYBZLP-UHFFFAOYSA-N 319.379 4.784 0 40 DJAB CC(C)c1ccc([C@H]2NCc3ccccc3-n3cccc32)cc1 55142295 DBACTWQDWZOLJN-OAQYLSRUSA-N 302.421 4.793 0 40 DJAB CC(C)(C(=O)N1CCCCCC1)c1ccc(Cl)c(Cl)c1 64859864 VDYFAYLMAIHBGQ-UHFFFAOYSA-N 314.256 4.674 0 40 DJAB Clc1ccc(-c2cnc(SCc3cccnc3)o2)cc1 74072722 FOJMBBISTFGMBC-UHFFFAOYSA-N 302.786 4.682 0 40 DJAB Cc1cc(O[C@@H](C)C(=O)N(C)C2CCCCC2)cc(C)c1Cl 216262554 NYPRFNVSCLXQBO-AWEZNQCLSA-N 323.864 4.515 0 40 DJAB Cc1ccc(S[C@H](C)C(=O)NC(C)(C)CC(C)(C)C)cc1 223437967 FBGURKJWEIREOK-CQSZACIVSA-N 307.503 4.807 0 40 DJAB O=C(Cc1cccs1)c1cc(C(F)(F)F)ccc1Cl 382637349 HAXDQKYZVDNZSA-UHFFFAOYSA-N 304.720 4.846 0 40 DJAB CC(C)c1cccc([C@@H](C)N[C@@H]2CCO[C@@H](c3ccccn3)C2)c1 527907258 VNGGDSGLFGXKDA-OZOXKJRCSA-N 324.468 4.776 0 40 DJAB CC(C)CN(Cc1ccccc1F)Cc1cccc(O)c1Cl 1560652187 QSKCXCFWYRIMCV-UHFFFAOYSA-N 321.823 4.843 0 40 DJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccs1 210721 AXOASDYOEDOHAJ-UHFFFAOYSA-N 305.708 4.673 0 40 DJAB Cc1nc2ccccc2nc1OCc1ccc(Cl)cc1Cl 531073 CXHMSMGPWKJZIH-UHFFFAOYSA-N 319.191 4.824 0 40 DJAB Cc1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(C)c1 577685 KMYVVAJFAQIKCP-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB Fc1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1 582404 SBYAWRCLRPUMID-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB Cc1cc(C(=O)NCc2ccc(Cl)cc2Cl)c(C)s1 5279169 MXEJUAHRFLWPQI-UHFFFAOYSA-N 314.237 4.602 0 40 DJAB CC(C)[C@]1(C)Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 5546049 BGYJVBKCKPBIKZ-ICSRJNTNSA-N 306.409 4.602 0 40 DJAB Cc1ccc(C)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 6478282 WZJFREVLGPMQPD-UHFFFAOYSA-N 317.816 4.753 0 40 DJAB COc1ccccc1N[C@@H](C)CC(=O)[C@H]1[C@@H](C)C=CCC1(C)C 12657959 NWPFUGLRWBMGIL-YZVOILCLSA-N 315.457 4.693 0 40 DJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc3ccccc3c2)c1 13627230 PERLLEFLGIETNU-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@H](C)Oc1ccc2ccccc2c1 13689034 QOYVDJZBXYUMGV-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CC[C@@H](NC(=O)c1ccc(Cl)cc1F)c1ccc(C)cc1 14219850 DKADGNXTMPIBQB-MRXNPFEDSA-N 305.780 4.669 0 40 DJAB C[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)s1)C1CC1 18207482 DVJXDHKGRPBBIE-SNVBAGLBSA-N 305.830 4.597 0 40 DJAB CCn1c(C)cc(C(=O)N[C@@H](C)c2cccc3ccccc23)c1C 27103235 MZLJXZUZEFMWPM-HNNXBMFYSA-N 320.436 4.769 0 40 DJAB O=Cc1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 35630028 HBWFTFSZMSBSGR-UHFFFAOYSA-N 319.204 4.599 0 40 DJAB CCC(CC)[C@H](NC(=O)Cc1ccccc1F)c1cccs1 40157014 HCZHMWPVSMCRGK-SFHVURJKSA-N 319.445 4.723 0 40 DJAB Clc1ccc([C@@H](NCc2cc[nH]c2)c2cccs2)cc1 86251173 IYXRDROEUPLFEY-MRXNPFEDSA-N 302.830 4.609 0 40 DJAB c1csc(-c2nc(CN[C@H]3CCCc4sccc43)co2)c1 95420928 GZWIBDWOBPJRCK-ZDUSSCGKSA-N 316.451 4.632 0 40 DJAB O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)c(Cl)c1 100979673 HFGBGXHDTDVYAH-MXWKQRLJSA-N 313.228 4.551 0 40 DJAB O[C@@H](c1cccc(Cl)c1)c1ccc2c(c1)Cc1ccccc1-2 140669486 MDQIAEXQYFAOHU-FQEVSTJZSA-N 306.792 4.993 0 40 DJAB C[C@H](N[C@@H](C)c1ccc(Cl)c2ccccc12)c1cnccn1 185332217 MXZHZRDYGWIBHV-STQMWFEESA-N 311.816 4.695 0 40 DJAB Cc1ccc(-c2cc3ccccc3oc2=O)c(Br)c1 216939396 DSYBUWQPHUEMFD-UHFFFAOYSA-N 315.166 4.531 0 40 DJAB CC(C)Oc1ccccc1C(=O)NCc1cccc2ccccc12 222879384 IERYCJKASODNTA-UHFFFAOYSA-N 319.404 4.557 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1C 225530251 OMEIXOUGMZVSHY-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB Cc1ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c(C)c1 225619003 KQKLZZANBSZVLY-FQEVSTJZSA-N 309.453 4.750 0 40 DJAB CO[C@@H]1CC(=O)[C@]2(C)CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]12 257345712 GWAKYNSFMRTRCV-QWLKJYMTSA-N 304.474 4.613 0 40 DJAB O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCCCC1 194635 ZVFAVILZFVDHFY-UHFFFAOYSA-N 314.237 4.834 0 40 DJAB Cc1cccc(C)c1Nc1c(-c2ccccc2)nc2ncccn12 320592 MFQVEEJMIUSCAP-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB CCN(CC)c1ccc(NC(=O)c2ccccc2Cl)c(C)c1 364272 MCQWHCNIQBNLOC-UHFFFAOYSA-N 316.832 4.747 0 40 DJAB CC(C)=C[C@@H]1[C@H](COCc2cc3c(cc2Cl)OCO3)C1(C)C 1656223 GZASYEUXIPAMGE-KGLIPLIRSA-N 322.832 4.824 0 40 DJAB Cc1ccc(C(=O)[C@@H](C)Oc2cccc3c2OC(C)(C)C3)cc1C 2640433 MYGDHLYCOSAFDQ-OAHLLOKOSA-N 324.420 4.667 0 40 DJAB Cc1cc(C)cc(C(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)c1 6638697 CNIGPINQPIBSQP-KRWDZBQOSA-N 309.453 4.993 0 40 DJAB S=C(Nc1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21 7571980 YTOWQHRYAZVMJV-INIZCTEOSA-N 316.857 4.704 0 40 DJAB Cc1ccccc1CN(C)C(=O)c1sccc1-c1ccccc1 8327862 XCEODJZWTIEKRG-UHFFFAOYSA-N 321.445 4.996 0 40 DJAB CN(C)[C@H](CCOc1ccc2ccccc2c1)c1ccccc1 11678767 CWLFFSMYYURBLY-OAQYLSRUSA-N 305.421 4.912 0 40 DJAB CCCCCC(=O)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 20158419 MQKBRIGGDOPLEP-UHFFFAOYSA-N 324.380 4.719 0 40 DJAB O=C(Nc1cccc2ccccc12)N1CCC[C@H]1c1cccnc1 22893368 YGYJSODITDRHHS-IBGZPJMESA-N 317.392 4.604 0 40 DJAB CC(C)COc1cccc(C(=O)Nc2cccc3cccnc23)c1 23120873 VPESPDHXLJOTEX-UHFFFAOYSA-N 320.392 4.522 0 40 DJAB CN(Cc1cccs1)C(=O)c1ccccc1Oc1ccccc1 33000373 WWTRYFSYOWQWCO-UHFFFAOYSA-N 323.417 4.813 0 40 DJAB COc1ccc(N(C(=O)c2ccc(C)c(C)c2)[C@H](C)C2CC2)cc1 58407724 KEFOCRBITVFSDX-MRXNPFEDSA-N 323.436 4.757 0 40 DJAB Cc1cc2nc([C@@H](C)Oc3ccccc3Cl)[nH]c2cc1C 76555423 OXHKEHAKEJFCPO-GFCCVEGCSA-N 300.789 4.973 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2Sc1nc2ccccc2s1 100960748 VDCXLCMXARBDBH-GDKCJGSASA-N 317.479 4.782 0 40 DJAB Cc1noc2c1[C@@H](c1cccc(Cl)c1)C1=C(O)CCCC1=N2 102718197 UVNVEPYLHLSNDG-OAHLLOKOSA-N 314.772 4.850 0 40 DJAB CC(=O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118914820 CZNYAUISFXWYCE-VNMDENKTSA-N 318.501 4.595 0 40 DJAB COc1cc(C)c([C@H](C)NC(=O)c2ccccc2)cc1C(C)C 223262227 WPPIOCDMOPBFRO-HNNXBMFYSA-N 311.425 4.618 0 40 DJAB CCCNCc1c(C)n(CC(C)C)c2ccc(OC(C)C)cc12 223766839 OBAFKMLLTQMUER-UHFFFAOYSA-N 316.489 4.893 0 40 DJAB C[C@@H](NC(=O)Cc1ccccc1F)c1ccc(C(C)(C)C)cc1 225446351 MCIWVEKWEFREPK-CQSZACIVSA-N 313.416 4.543 0 40 DJAB CC(C)c1ccc(NC(=O)c2snnc2-c2ccccc2)cc1 225759158 NHXUKUNKCWGWGO-UHFFFAOYSA-N 323.421 4.581 0 40 DJAB COC(=O)[C@@H](C(C)C)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260622245 SCELUHCKBLUJTM-MLGOLLRUSA-N 323.864 4.630 0 40 DJAB Cc1cccc(N=c2scc(C)n2Cc2ccccc2)c1C 584905960 RIHJWHGLBSBEAK-UHFFFAOYSA-N 308.450 4.756 0 40 DJAB CCOc1ccc(-c2cn(-c3cccc(C)c3)c(=S)[nH]2)cc1 424433 LRMRUGFXJIPNNA-UHFFFAOYSA-N 310.422 4.909 0 40 DJAB CCCC(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1C 569644 YQXYLLZEDRIPDA-UHFFFAOYSA-N 308.381 4.850 0 40 DJAB CC1CCC2(CC1)SCC(=O)N2c1ccc2ccccc2c1 2492262 HHCWOARXASFCMW-UHFFFAOYSA-N 311.450 4.826 0 40 DJAB Cc1ccccc1CCC(=O)c1cccc(Br)c1 2516373 AOSWVZWQGCCTLG-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB O=C(C(c1ccccc1)c1ccccc1)n1cnc2ccccc21 2753462 IDDHFMZTRMRQRN-UHFFFAOYSA-N 312.372 4.509 0 40 DJAB CCCCC/C=C/C(=O)Nc1nc2ccc(OCC)cc2s1 3666022 AGUZFGQXEPKZLL-CMDGGOBGSA-N 318.442 4.770 0 40 DJAB C[C@H]1CCc2nc(Nc3nc4ccc(F)cc4s3)sc2C1 4137770 KXUWJTMFKMZDQW-QMMMGPOBSA-N 319.430 4.760 0 40 DJAB CCC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1 4590429 JOGSKZORFWLAKX-UHFFFAOYSA-N 322.191 4.838 0 40 DJAB Cc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1F 6396804 ODCHJNGZOLINFM-UHFFFAOYSA-N 312.171 4.622 0 40 DJAB CN(C(=O)c1ccccc1)C(c1ccccc1)c1ccccc1 7800346 YAGKAYYHWQWGNF-UHFFFAOYSA-N 301.389 4.548 0 40 DJAB Fc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1 8811249 RXQWPLQQVMVJSG-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB CCc1nn2c(c1-c1ccccc1)N=C(C)C[C@H]2c1ccco1 14607651 WFMSBBRHCIYGNW-INIZCTEOSA-N 305.381 4.791 0 40 DJAB COc1ccccc1Oc1ccc(NC(=O)c2ccoc2C)cc1 15514478 PMRYQHALCDTUTJ-UHFFFAOYSA-N 323.348 4.641 0 40 DJAB c1ccc(-c2csc3ncnc(Oc4cccnc4)c23)cc1 21937649 GSPPMCOPEVAJBM-UHFFFAOYSA-N 305.362 4.546 0 40 DJAB Cc1ccccc1CC(=O)Nc1ccccc1-c1ccccc1 23115719 JTVFFQRTPJREHM-UHFFFAOYSA-N 301.389 4.843 0 40 DJAB CCc1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1 28468468 VBTDPLDXLXNFKB-UHFFFAOYSA-N 324.449 4.820 0 40 DJAB O=Cc1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1Cl 37326833 IUPUBXYMVOYAFI-UHFFFAOYSA-N 317.175 4.659 0 40 DJAB O=C(c1ccc(Cl)o1)N1CCC[C@@H]1c1ccc(Cl)cc1 40069421 IVLOKGPOEHREAF-GFCCVEGCSA-N 310.180 4.564 0 40 DJAB Cc1ccc(C)c(NCc2nnc(-c3ccccc3Cl)o2)c1 62649518 KACPNKDAUGGXRI-UHFFFAOYSA-N 313.788 4.619 0 40 DJAB Cc1cc(OC(C)C)ccc1NC(=O)c1cccc2cnccc12 73022356 IGVHHHILRMGHFF-UHFFFAOYSA-N 320.392 4.583 0 40 DJAB COc1ccccc1Nc1nc(Cc2ccsc2)cs1 96124521 HZUNLWFJHBGGBE-UHFFFAOYSA-N 302.424 4.548 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2ccccc2[C@@H](C)CC1(C)C 223226625 FBBBPQFFZOUNCO-WMLDXEAASA-N 303.446 4.511 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)c2cccc(Cl)c2)cc1C 223393521 KKWONYLIPGPHFW-AWEZNQCLSA-N 301.817 4.756 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@@H](CC)Oc1cccc(C)c1C 224466323 DGJVFTYMUVVYBN-QZTJIDSGSA-N 319.489 4.793 0 40 DJAB CCO[C@](C)(CC)C(=O)Nc1cc(C)c(O[C@H](C)CC)c(C)c1 225686697 VGFBRRSQLPXPKR-DNVCBOLYSA-N 321.461 4.624 0 40 DJAB Cc1ccccc1NC(=O)[C@@H](C)Sc1ccc(Cl)cc1 48019 CDBGYQYJVSVNNK-GFCCVEGCSA-N 305.830 4.768 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 364580 PDWLZKMVFCVFEO-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB Cc1nc(C)c(-c2csc(Nc3ccc(F)cc3)n2)s1 813415 AUHSCPWSQSCWHJ-UHFFFAOYSA-N 305.403 4.766 0 40 DJAB CC(C)=C[C@H]1[C@@H](COCc2cc3c(cc2Cl)OCO3)C1(C)C 1656220 GZASYEUXIPAMGE-UONOGXRCSA-N 322.832 4.824 0 40 DJAB COc1ccc(-c2cc(-c3c(O)ccc4ccccc34)n[nH]2)cc1 4934766 VFKLUZZVGJIFAV-UHFFFAOYSA-N 316.360 4.611 0 40 DJAB Cc1cc(C)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c(C)c1 5260094 NYMNNXSFYXQVMS-UHFFFAOYSA-N 317.454 4.536 0 40 DJAB CCSc1ccccc1C(=O)Nc1cccc(OC(C)C)c1 8492562 QAAMOKIFTIEYRA-UHFFFAOYSA-N 315.438 4.838 0 40 DJAB Cc1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)cc1 10332185 ROSFTPSNEGHPHJ-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB O=C(OCC(=O)c1cccc2ccccc12)c1cccc(Cl)c1 10648342 XMTKKUNLMWGWES-UHFFFAOYSA-N 324.763 4.533 0 40 DJAB CN(C(=O)CCc1ccc(C(C)(C)C)cc1)C1CCCCC1 20110527 MOUHHRDPIFLWAP-UHFFFAOYSA-N 301.474 4.708 0 40 DJAB CCN(C(=O)c1cc(C)nc2cc(F)ccc12)c1ccccc1C 32816582 JVTJUDWFMOGPEX-UHFFFAOYSA-N 322.383 4.657 0 40 DJAB CCCCc1ccc(NC(=O)Nc2ccc(OC)cc2C)cc1 51355820 SNZVBNJRGBJZGF-UHFFFAOYSA-N 312.413 4.990 0 40 DJAB Cc1cc(C)c(NC(=S)Nc2cc(C)ccc2F)c(C)c1 71325936 HXQYEMFFUTZOBJ-UHFFFAOYSA-N 302.418 4.868 0 40 DJAB Cc1nc(C(C)C)sc1C(=O)N1CCC[C@H]1C1CCCCC1 71818194 BGLBFPRYZZUHQH-HNNXBMFYSA-N 320.502 4.760 0 40 DJAB CCCCN1CCC[C@@H]1c1cccnc1OCc1ccccc1 72212084 HPJUUFNRFNDGMV-LJQANCHMSA-N 310.441 4.598 0 40 DJAB Cc1cc([C@@H]2CCCCN2Cc2ccccc2)cnc1Cl 72217806 KUWDOMMOMFXWNH-KRWDZBQOSA-N 300.833 4.771 0 40 DJAB Cc1ccc(CC(=O)N[C@H](CC(C)C)c2ccccc2)cc1C 216463464 RWYBNMUTYKQHIR-HXUWFJFHSA-N 309.453 4.750 0 40 DJAB CCCC[C@H](C(=O)O)N1c2cc(C)ccc2[C@@H](C)CC1(C)C 223224184 DPBMGAGSUAANJM-GOEBONIOSA-N 303.446 4.731 0 40 DJAB Cc1ccc(C(=O)NCCCc2ccc(C(C)C)cc2)cc1C 223652232 PUZCAVXPYGFUGX-UHFFFAOYSA-N 309.453 4.789 0 40 DJAB CC(C)Oc1ccc(NC(=O)C(C)(C)Cc2ccccc2)cc1 225942223 QSBGLRBMESJMKX-UHFFFAOYSA-N 311.425 4.681 0 40 DJAB CCn1c(SC(=O)c2ccccc2Cl)nc2ccccc21 408692776 VBTYARURDFHKLI-UHFFFAOYSA-N 316.813 4.642 0 40 DJAB COc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1 1017008 ATFHQBDGFMWHAB-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB CCO[C@H](Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 1704844 HWNIHBVKDBTKTI-INIZCTEOSA-N 324.207 4.651 0 40 DJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](C)C(=O)c1ccccc1 3846410 ZOYYIVKKDFCYRI-CYGHRXIMSA-N 316.441 4.509 0 40 DJAB biogenic CC[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccccc2)N3)C1 4545376 BXQVYOKAFFIKKJ-BDJLRTHQSA-N 312.438 4.692 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@@H]1Nc1ccc(C)cc1F 4575721 JDNPDPHDLTUMJO-GOSISDBHSA-N 312.388 4.501 0 40 DJAB Cc1ccc(C(c2ccccc2)c2ccc(C)cc2O)c(O)c1 5430549 QBOSHHQTVWAMOU-UHFFFAOYSA-N 304.389 4.895 0 40 DJAB Cc1cccnc1NC(=O)c1sc2ccccc2c1Cl 6614775 PKQDOSZHMAIBHQ-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB CCC[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(C)O 13424384 BRKDPSAOJQTDPB-MXEMCNAFSA-N 309.453 4.630 0 40 DJAB Cc1cc(C)cc(NC(=O)CCC(=O)c2cc(C)sc2C)c1 15591452 CPQHATXAEVBEPV-UHFFFAOYSA-N 315.438 4.583 0 40 DJAB O=C(NC1CCCC1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 57363726 HWXKQMANIKUHMF-RGMRCXJASA-N 323.480 4.583 0 40 DJAB COc1ccc(C)cc1NC(=S)Nc1ccc(F)cc1Cl 71761719 FVZNIFGFOOJSJN-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB Cc1cc(Br)ccc1C(=O)c1cccc(C)c1C 95916797 PHVLQGWZHLIOST-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB COc1cc(C)c(C(=O)Nc2cc(C)ccc2C)cc1C(C)C 225655017 QQODHRLUIQFFEW-UHFFFAOYSA-N 311.425 4.996 0 40 DJAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)c1cc(C)ccc1C 225854603 YRBXRIQUHXNTQM-GOSISDBHSA-N 323.436 4.644 0 40 DJAB CN(C)[C@@H](Cc1ccccc1)C1(c2ccc(Cl)cc2)CCC1 504454561 LHZSUCMYGFCXNC-IBGZPJMESA-N 313.872 4.935 0 40 DJAB Cc1ccccc1C(=O)Nc1nc(-c2ccc(F)cc2)cs1 190910 SSOINDOYGQIIFK-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB Cc1ccc(-c2nc3ncccn3c2Nc2ccc(Cl)cc2)o1 428788 XNBUYMSKLWKCBQ-UHFFFAOYSA-N 324.771 4.695 0 40 DJAB CCCC[C@H](CC)CC[C@H](C)OC(=O)[C@H](O)c1ccccc1 5540021 CDLQZWSCCQMZTE-XYJFISCASA-N 306.446 4.648 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)nc1 6276132 BDARRKYZLFIOLE-UHFFFAOYSA-N 312.225 4.506 0 40 DJAB CCSc1ccccc1C(=O)Nc1cccc(SC)c1 8041383 LLBFMKAIGKFVTB-UHFFFAOYSA-N 303.452 4.773 0 40 DJAB COc1c(Cl)cc(Cl)cc1CN[C@@H](C)c1ccccc1 8534236 ZJWRMQHITANSTQ-NSHDSACASA-N 310.224 4.853 0 40 DJAB CC(=O)c1c(/C=C/c2ccccc2)nn(-c2ccccc2)c1C 8782910 NDGFXKYTZPMULV-BUHFOSPRSA-N 302.377 4.554 0 40 DJAB C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccccc1Cl 16017764 WVICMSFYLGDRBP-SECBINFHSA-N 312.171 4.624 0 40 DJAB O=C(N/C=C/C=C/Sc1ccccc1)OCc1ccccc1 17176339 YXBVZGCWJHVOEN-FNCQTZNRSA-N 311.406 4.733 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)NCCC1=CCCCC1 20456884 RLRXMNHCPLXOFC-MRXNPFEDSA-N 321.848 4.504 0 40 DJAB Fc1c(F)c(F)c(-c2nc3ccccc3s2)c(F)c1F 32274235 KTQUDSFBBZMUMI-UHFFFAOYSA-N 301.239 4.659 0 40 DJAB Clc1cc2cc(Br)c(Cl)nc2cc1Cl 38960136 UDDORRAIHUPNAI-UHFFFAOYSA-N 311.393 4.958 0 40 DJAB CCc1cccc(C)c1NC(=O)NCc1ccc(Cl)cc1 40095924 VDXLEDRUSSWBHU-UHFFFAOYSA-N 302.805 4.533 0 40 DJAB Clc1ccc(OCC[C@@H]2CCCNC2)c(-c2ccccc2)c1 42771166 BKMCQYFVOJUNLT-HNNXBMFYSA-N 315.844 4.776 0 40 DJAB Cc1ccc(C[S@](=O)Cc2ccc(Cl)cc2Cl)cc1 58168103 IFBXCDWGAUTYNG-LJQANCHMSA-N 313.249 4.751 0 40 DJAB CC(C)c1ccc(CN[C@H](C)c2ccccc2-n2cccn2)cc1 89893403 NKLNGKZLTXWUKK-QGZVFWFLSA-N 319.452 4.847 0 40 DJAB Cc1cc(C(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1Cl 95916500 ZAMGNRMJXJJGFC-UHFFFAOYSA-N 320.644 4.575 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccccc2F)c1 228966832 WLPXSEQXHHJGKS-UHFFFAOYSA-N 302.349 4.602 0 40 DJAB Cc1cccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1 409145775 RLMHUECISVTMNH-LFIBNONCSA-N 315.438 4.612 0 40 DJAB CCCc1nc(CC(C)C)c(-c2ccccc2F)cc1C(=O)O 585265511 ROQPZORSOZPIGV-UHFFFAOYSA-N 315.388 4.737 0 40 DJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1cccc2ccccc12 364689 UFANTCBOUCHNQU-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB CCC(=O)N1c2ccc(C)cc2[C@@H](Nc2ccc(C)cc2)C[C@@H]1C 377671 UKBVYVXBXBWDEW-LPHOPBHVSA-N 322.452 4.992 0 40 DJAB Fc1ccc(Oc2ncc(-c3ccc(Cl)cc3)cn2)cc1 1383848 GBHXEJQBZHSFLZ-UHFFFAOYSA-N 300.720 4.728 0 40 DJAB COc1cccc(C(=O)Oc2ccc(-c3ccc(C)cc3)cc2)c1 1848129 RNMZCJZUVXKVFG-UHFFFAOYSA-N 318.372 4.890 0 40 DJAB COc1ccccc1CNc1nc(C)c(-c2ccccc2)s1 3350764 HYOAZAKPXWDLNP-UHFFFAOYSA-N 310.422 4.739 0 40 DJAB CSc1ccc(Cl)c(C(=O)Nc2ccc(F)c(F)c2)c1 3438006 CAINDDKOVBAACZ-UHFFFAOYSA-N 313.756 4.592 0 40 DJAB CCOc1ccccc1NC(=O)Cc1coc2cc(C)c(C)cc12 5464498 PCCCRGNLAIUTGT-UHFFFAOYSA-N 323.392 4.630 0 40 DJAB C[C@H](NC(=O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1 6652040 SXBHHKFBPWRLEV-KRWDZBQOSA-N 315.416 4.774 0 40 DJAB Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2C)cc1 12775610 KMJOSDLRXAADAS-UHFFFAOYSA-N 302.377 4.618 0 40 DJAB CC[C@H](C)c1ccccc1OCC(=O)Nc1cc(C)ccc1C 12792876 ZJEBZCCACKKCKC-HNNXBMFYSA-N 311.425 4.834 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1Cl)C1CCCCC1 15539146 QOQABEHTTLHJNI-UHFFFAOYSA-N 305.727 4.878 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)CSCc1ccccc1F 23410849 IWGMNMFOTFQZMA-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB Cc1cccnc1NC(=O)CCCSc1ccc(Cl)cc1 27650806 BIGDJUKNVFNYCF-UHFFFAOYSA-N 320.845 4.554 0 40 DJAB CC(C)Sc1ncccc1[C@@H]1CCCN1Cc1ccccc1 72217530 HIGPNYLXXJDMCG-SFHVURJKSA-N 312.482 4.919 0 40 DJAB Cc1cccc(C[C@@H](Oc2cccc3ccccc23)C(=O)O)c1C 225023574 SQLHXGCQECLLGW-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB Clc1ccc(-c2ccnc3cc(-c4ccccc4)nn23)cc1 153792 XVVMWRYADWYAGB-UHFFFAOYSA-N 305.768 4.717 0 40 DJAB CCC[C@](O)(c1ccccc1)[C@H](c1ccccc1)c1ccccn1 1670650 ZAESWXHOQHZALA-YADHBBJMSA-N 317.432 4.901 0 40 DJAB Cc1cccc2nc(CSc3nc4ccccc4s3)cn12 2608246 FSZIMBDXCLVSBN-UHFFFAOYSA-N 311.435 4.545 0 40 DJAB Cc1cc(C)c(NC(=O)c2cnc(Cl)c(Cl)c2)c(C)c1 2617922 QQUFIKFUNDVURF-UHFFFAOYSA-N 309.196 4.566 0 40 DJAB Cc1ccc(CNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 5541118 LLFMWHGJYZOCFO-VQHVLOKHSA-N 320.219 4.631 0 40 DJAB Cc1c(C(=O)N(C)Cc2cccc(Cl)c2)oc2ccccc12 6310229 WGFZWMGUFAJKGQ-UHFFFAOYSA-N 313.784 4.667 0 40 DJAB CCc1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1 6393561 JQCHRCOVHDIQAL-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2cccc(Cl)c2C)c(C)c1 8041691 CGFFKNKXEVOJHA-CQSZACIVSA-N 317.816 4.671 0 40 DJAB CCCCCC[C@H]1OC[C@@]2(COC(C)=O)[C@@H](C)[C@@H]1C(C)=C[C@H]2C 12657986 AJARVPVQKHTUGJ-LWASTNQWSA-N 322.489 4.753 0 40 DJAB Cc1cccc(NC(=O)N[C@H](c2cccs2)C(C)C)c1C 40023991 WTBUULTXBFVJBU-INIZCTEOSA-N 302.443 4.884 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NC1CCCCCCC1 44946678 NFKCALSBWNVYQL-GOSISDBHSA-N 317.473 4.690 0 40 DJAB Cc1[nH]c(-c2ccc(-c3cccnc3)o2)nc1-c1ccccc1 95468275 NFAJAUZLOQHSKU-UHFFFAOYSA-N 301.349 4.707 0 40 DJAB Cc1ccc(CC(=O)Nc2ccccc2C(F)(F)F)c(C)c1 222549562 XHHQXPLSRIEUDY-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB C[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc2c(c1)CCCC2 222900652 SEEHBBPVLYLJHP-CYBMUJFWSA-N 313.828 4.710 0 40 DJAB CCCN(Cc1ccccc1)C(=O)c1ccc2nc(C)sc2c1 409188138 BADBZNWEVKVNBV-UHFFFAOYSA-N 324.449 4.657 0 40 DJAB Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)OC(C)C 83647 FTLNUVGBVFIMOT-UHFFFAOYSA-N 324.376 4.885 0 40 DJAB biogenic Cc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1Cl 520617 FTKFYDUWNAVZCS-UHFFFAOYSA-N 315.829 4.885 0 40 DJAB O=C(Oc1ccc(Cl)cc1)c1cc(Cl)nc2ccccc12 2766428 CEHYEMSSYLFIQA-UHFFFAOYSA-N 318.159 4.761 0 40 DJAB CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1 3131558 XPSLKINKUZGVTM-UHFFFAOYSA-N 314.454 4.983 0 40 DJAB O=C(/C=C/c1ccco1)Oc1ccc2oc3ccccc3c2c1 3281534 IKVAWKZQRZHSEP-CSKARUKUSA-N 304.301 4.798 0 40 DJAB CC(C)c1ccc(C(=O)c2ccc(Br)cc2)cc1 4241852 XUABJTFNELDHOT-UHFFFAOYSA-N 303.199 4.804 0 40 DJAB CCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1 8227287 SLPKAKJMGWTAKW-UHFFFAOYSA-N 310.224 4.682 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1 13689028 OQZOIHJNLDZZDJ-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(Cl)cc2)cc1 13816073 VSLZJIMWZRLUAG-LBPRGKRZSA-N 304.846 4.696 0 40 DJAB Cc1ccc(NC(=S)N[C@H](C)c2cc(C)ccc2C)c(C)c1 13931226 DYUAWRNARLORSH-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB c1ccc(CCNCc2ccc(OCc3cccs3)cc2)cc1 16479363 WHQIWJUZADNZNC-UHFFFAOYSA-N 323.461 4.659 0 40 DJAB C1=C(c2ccccc2)CCN(Cc2nc3ccccc3s2)C1 19530092 SIMIASKPLUWJRG-UHFFFAOYSA-N 306.434 4.586 0 40 DJAB Clc1ccc(-n2nc(-c3ccccc3Cl)nc2Cl)cc1 22125356 HAWQTJVPGOKUOM-UHFFFAOYSA-N 324.598 4.895 0 40 DJAB Cc1ccc(C(=O)N(C2CC2)[C@H](C)c2ccc(Cl)cc2)o1 58700224 QWGMFKKNQLLCDO-GFCCVEGCSA-N 303.789 4.607 0 40 DJAB Fc1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1F 71326195 SKDGICBZUYIGES-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB Cc1cc(NC(=S)Nc2ccc(Cl)c(C)c2)ccc1F 71760621 OVRAGFPTKURVJN-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCOc1cc(CNc2ccc(C)cc2)cc(Cl)c1OC 106959777 XRHROASDCZVZEB-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB Cc1cccc(-c2nc3cc(Br)cc(Cl)c3[nH]2)c1 216913432 INKNPHWQWVSVBS-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CCCCc1ccc(C[C@@H](Sc2ccccc2)C(=O)O)cc1 225129359 WZRGDJYAKQVTBT-GOSISDBHSA-N 314.450 4.817 0 40 DJAB CC(C)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257229285 FXMNHDMCNNCXCZ-HNNXBMFYSA-N 318.848 4.507 0 40 DJAB CCOc1ccc2c(=O)c(Oc3ccccc3CC)coc2c1 148374 KYFCLDDNPXYNOP-UHFFFAOYSA-N 310.349 4.546 0 40 DJAB CC(C)N(C(=O)CSc1ccc(Cl)c(Cl)c1)C(C)C 1400537 XNGDFVOQRVIANT-UHFFFAOYSA-N 320.285 4.731 0 40 DJAB CCOC(=O)[C@@H](c1cc(C)c(C)cc1C)C(Cl)(Cl)Cl 1632817 HTWXCEUFLYHXAM-GFCCVEGCSA-N 323.647 4.629 0 40 DJAB Cc1ccc(C)c(C(=O)c2ccccc2CN2CCCCC2)c1 2515510 AGDLCTMHGZQBJL-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB Cc1ccccc1[C@@]1(CCN2CCCCC2)CCOC(C)(C)C1 5323942 KAZIDGJQPDRPEV-NRFANRHFSA-N 315.501 4.698 0 40 DJAB Cc1ccc2c(Cl)c(C(=O)N3CCC(C)CC3)sc2c1 6279351 YKDFPGHVYUEFQA-UHFFFAOYSA-N 307.846 4.735 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3cccc(Cl)c3)n2)o1 7014762 DPOAVIQUUNTKHN-UHFFFAOYSA-N 318.785 4.617 0 40 DJAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@H]1CC=CCC1 9724056 ZYCPKEYCURQRTL-LBPRGKRZSA-N 323.421 4.586 0 40 DJAB CCOc1cc2c(cc1/C=C/c1nc3ccccc3o1)O[C@@H](C)C2 12756266 FNVOHRZCTVWSOX-XEHSLEBBSA-N 321.376 4.720 0 40 DJAB C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccs1 12786254 FQABQFPFTDCCJE-HNNXBMFYSA-N 321.445 4.835 0 40 DJAB Cc1noc(C(C)C)c1C(=O)N[C@@H](C)c1cccc2ccccc12 13004114 SJRNVQSMFSSRGE-ZDUSSCGKSA-N 322.408 4.751 0 40 DJAB O/N=c1/oc2cc3occ(-c4ccccc4)c3cc2c2c1CCC2 13727773 ORUDIJFCINWMFK-QZQOTICOSA-N 317.344 4.625 0 40 DJAB CC(C)c1ccc(NC(=S)NCCC2=CCCCC2)cc1 13817944 HAOPMUDWCQUVFA-UHFFFAOYSA-N 302.487 4.987 0 40 DJAB O=C(Nc1cccc2c1CCCC2)c1ccc(Cl)cc1F 15582641 HDUYTFLUTWVJPA-UHFFFAOYSA-N 303.764 4.610 0 40 DJAB O=C(c1cccs1)N(Cc1cccs1)c1ccc(F)cc1 20896872 JVXGKNDCXPUIDN-UHFFFAOYSA-N 317.410 4.796 0 40 DJAB Cc1nc(Cc2nc(-c3cc4ccccc4o3)cs2)cs1 32825893 ZVLKXIZBCPVKIP-UHFFFAOYSA-N 312.419 4.912 0 40 DJAB O=C(c1ccccc1)N1CCCC[C@@H]1c1ccc2ncccc2c1 72221823 URUKIFPUDASLAD-HXUWFJFHSA-N 316.404 4.602 0 40 DJAB CC(C)c1ncc(CNC(C)(C)c2ccc(Cl)cc2)s1 95965334 DXAJAMLFQTWQQS-UHFFFAOYSA-N 308.878 4.945 0 40 DJAB CC/C=C/C/C=C/C=C/[C@H](O)C/C=C/C/C=C\CCCC(=O)O 256078663 IDEHSDHMEMMYIR-LQOSXXJMSA-N 318.457 4.964 0 40 DJAB CSc1cc(-c2ccccn2)nc(-c2ccc(Cl)cn2)c1 1505957807 SBGCBBARFFOTHM-UHFFFAOYSA-N 313.813 4.581 0 40 DJAB O=C(Nc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 1572574 KOUXWMMYMNWSKT-UHFFFAOYSA-N 318.376 4.910 0 40 DJAB Clc1ccc2nc3c(c(N4CCCCC4)c2c1)CCCC3 1666886 RWJVTVGKOUTVRB-UHFFFAOYSA-N 300.833 4.757 0 40 DJAB FC(F)(F)[C@@H]1C[C@H](c2cccc3ccccc23)Nc2ccnn21 2766668 SWDDPGIYOQIPHC-CABCVRRESA-N 317.314 4.697 0 40 DJAB Cc1ccc(OC(=O)C(C)(c2ccccc2)c2ccccc2)cc1 3845891 XGNQBVHOKWTAQN-UHFFFAOYSA-N 316.400 4.907 0 40 DJAB biogenic C[C@H](C[C@H]1NCc2ccccc2-n2cccc21)c1ccccc1 4188339 VKQLZBAUQXLBJJ-VQIMIIECSA-N 302.421 4.815 0 40 DJAB Fc1ccc(/C=C2\CCC[C@@H]3C2=NN[C@@H]3c2ccc(F)cc2)cc1 4258557 MYPOZLOTBKKEHR-MVVBNGQASA-N 324.374 4.849 0 40 DJAB Clc1ccc2oc(-c3cnc(Nc4ccccc4)nc3)nc2c1 5338458 WKIOGWXULOVDQR-UHFFFAOYSA-N 322.755 4.682 0 40 DJAB Cc1ccc(-c2ccc(C(=O)Nc3cccc(F)c3)o2)cc1C 6301376 LVUWAARSCSAHGJ-UHFFFAOYSA-N 309.340 4.955 0 40 DJAB O=C(NC1CCCCC1)c1ccc(-c2ccc(F)cc2)s1 14129311 MASIOIXJYRDTFE-UHFFFAOYSA-N 303.402 4.617 0 40 DJAB Clc1ccc(CNCc2ccccc2Cl)cc1Cl 16449723 QIBXASNLRIRQBD-UHFFFAOYSA-N 300.616 4.937 0 40 DJAB CCc1ccc(Cc2nnc(SCc3ccc(C)cc3)o2)cc1 20197063 HWFIAMKSEMUGTD-UHFFFAOYSA-N 324.449 4.824 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(Cl)c1 20492265 WPHIHTGYAVIKHR-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB C[C@H](c1ccc(F)cc1)N1CCC[C@@H](c2nc3ccccc3o2)C1 29827087 PZMKRRTWCFWTMK-GDBMZVCRSA-N 324.399 4.908 0 40 DJAB Fc1ccc(OCc2cccc(Br)c2)c(Cl)c1 70136094 GLOBCOUOBMIPMU-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(F)cc1NC(=S)Nc1cccc2c1CCCC2 71761555 NOGSYHDXZZEYOB-UHFFFAOYSA-N 314.429 4.822 0 40 DJAB Cc1nc(SC2CCCCC2)ccc1[C@H](O)c1ccccc1 72224882 ABOKQAOGSCIELH-LJQANCHMSA-N 313.466 4.897 0 40 DJAB CC(C)(C)c1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1 96191864 AMHRXUWWEUILHZ-UHFFFAOYSA-N 316.832 4.959 0 40 DJAB O=C(Nc1ccccc1CCC(F)(F)F)[C@@H]1C[C@@H]1c1ccco1 96462312 NMFSGHPFHAVVAE-QWHCGFSZSA-N 323.314 4.517 0 40 DJAB COc1ccc(S[C@@H](C)C(=O)NC(C)(C)CC(C)(C)C)cc1 224339068 GUSPBQXSBIZDKB-ZDUSSCGKSA-N 323.502 4.507 0 40 DJAB Nc1cc(C(=O)O)ccc1Nc1ccccc1Oc1ccccc1 225323248 UKYZYLXKJZXFJH-UHFFFAOYSA-N 320.348 4.503 0 40 DJAB Cc1cc(N)cc(Cl)c1NC(=O)/C=C/c1ccc(Cl)cc1 226763465 QAGYTEQKZWUIMB-QPJJXVBHSA-N 321.207 4.536 0 40 DJAB COc1ccc(C(=O)CCc2ccc(C(C)(C)C)cc2)cc1F 228931722 SWKLISPIPVUJAK-UHFFFAOYSA-N 314.400 4.947 0 40 DJAB Cc1cc(C)c(-c2nc(C3CCOCC3)sc2C)cc1C 553186127 IPJUYSNFXFQVHQ-UHFFFAOYSA-N 301.455 4.938 0 40 DJAB O=C(c1cc2ccccc2s1)N1[C@H]2CC[C@H]1CC(=C1CC1)C2 675007684 HSNJKLVAAAKZPW-HOTGVXAUSA-N 309.434 4.759 0 40 DJAB CC1(C)CC(=O)c2ccc(OCc3ccccc3Cl)cc2O1 38342 LWLRLUYYYXFZKH-UHFFFAOYSA-N 316.784 4.663 0 40 DJAB c1ccc2c(c1)N[C@@H](c1ccsc1)n1c-2nc2ccccc21 540255 UJKVIMGKOADANM-QGZVFWFLSA-N 303.390 4.737 0 40 DJAB CN(CCC(=O)c1cccc2ccccc12)Cc1ccccc1 1724566 WXQVVIROGYHAPA-UHFFFAOYSA-N 303.405 4.545 0 40 DJAB CC[C@H](NC(=O)CCc1ccc(Cl)cc1)c1ccccc1 2020433 MYWSPTIVGNYTAW-KRWDZBQOSA-N 301.817 4.540 0 40 DJAB Cc1cccc(C(O)(c2cccc(C)c2)c2cccc(C)c2)c1 4255639 JPIGPPWNRRVWSM-UHFFFAOYSA-N 302.417 4.896 0 40 DJAB CCc1nc(Nc2ccc(OC)cc2)c2oc3ccccc3c2n1 5163629 ZCLGXYMUDZOFGI-UHFFFAOYSA-N 319.364 4.691 0 40 DJAB CCc1cccc(CC)c1NC(=O)Cc1c(F)cccc1Cl 5466241 CFTSTVVMJAHHSE-UHFFFAOYSA-N 319.807 4.785 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1 5864873 JOPVXFLAZZXDON-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1ccc(C(=O)O)c2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@H]21 6965723 RLZNBEGYISLJLI-QMTMVMCOSA-N 323.367 4.659 0 40 DJAB Cc1cccc(C)c1NC(=O)CSCc1ccc(Cl)cc1 7483588 LDIVDSPMWKCZFP-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB Cc1ccc(NC(=O)c2ccc(OC(C)C)cc2)c2cccnc12 31082805 ZULROECOUPSOFN-UHFFFAOYSA-N 320.392 4.583 0 40 DJAB O=C(Nc1ccc2oc(C3CC3)nc2c1)c1cc2ccccc2o1 32818717 SLJLIVURSCKLSN-UHFFFAOYSA-N 318.332 4.704 0 40 DJAB Cc1cccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)c1 64677395 TXWTWNGTAZTXFQ-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB c1ccc(CN2CCCC[C@H]2c2cccnc2NC2CCC2)cc1 72213925 GBMXVOBFANBLLC-FQEVSTJZSA-N 321.468 4.773 0 40 DJAB O=C(Cc1cccs1)c1ccc(Br)c(Cl)c1 88125939 VWFGJCZTRJZPLW-UHFFFAOYSA-N 315.619 4.589 0 40 DJAB COc1cccc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c1 107579493 LIQBQNKGZAWFEH-UHFFFAOYSA-N 321.376 4.824 0 40 DJAB CC(C)c1ccc(CCC(=O)NC[C@H](C)c2ccccc2)cc1 224597173 ORQOQXLKJHMCOV-KRWDZBQOSA-N 309.453 4.663 0 40 DJAB Cc1ccc([C@H](C)NC(=O)CCc2ccc(C)c(C)c2)c(C)c1 225653731 WOQFNDRJHYSXHH-SFHVURJKSA-N 309.453 4.730 0 40 DJAB CCOc1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1 226291297 WVTIVPVVISAZLZ-OAQYLSRUSA-N 304.389 4.834 0 40 DJAB c1ccc(CCNc2nc(-c3c[nH]c4ccccc34)cs2)cc1 4600288 LCYBPXMJDGRCBF-UHFFFAOYSA-N 319.433 4.946 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1cccc2ccccc12 14022249 GYUPLBOAWOWXFS-HXUWFJFHSA-N 319.404 4.944 0 40 DJAB Nc1ccc2oc(-c3cc(C(F)(F)F)ccc3Cl)nc2c1 20435735 ZWFDQZINTNNGAS-UHFFFAOYSA-N 312.678 4.749 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1cccc(SC)c1 20450863 ZALQPUVHRZNPFQ-KRWDZBQOSA-N 315.438 4.513 0 40 DJAB C[C@H]1C[C@@H]1C(=O)Nc1ccccc1Oc1ccccc1Cl 21707143 SLCAOMPYKGDFKT-RYUDHWBXSA-N 301.773 4.727 0 40 DJAB Cc1cc(Br)cc(Cl)c1NC(=O)C1CCCC1 40134643 LMWVSWODQXVZJL-UHFFFAOYSA-N 316.626 4.540 0 40 DJAB Cc1ccc(C(=O)c2ccccc2Br)cc1Cl 43210089 PENBKHGCAXJRAW-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CC(C)c1cccc(NC(=S)Nc2ccc(F)cc2F)c1 48038056 IPSYQJWLDVLYHK-UHFFFAOYSA-N 306.381 4.897 0 40 DJAB Cc1cc(SC(C)(C)C)cnc1N1CCc2ccccc2C1 72222859 IROZFWMCCSDZRD-UHFFFAOYSA-N 312.482 4.843 0 40 DJAB CCC(=O)N[C@H]1CCCCC[C@@H]1c1ccccc1C(F)(F)F 95458902 KNUNPKHXOAALJS-HIFRSBDPSA-N 313.363 4.648 0 40 DJAB CC(C)Oc1ccccc1NC(=O)CCc1ccc(Cl)cc1 96621959 QJZFVDPFNOGLDQ-UHFFFAOYSA-N 317.816 4.699 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 222549288 MXADTEVAKSIOJP-OAHLLOKOSA-N 323.436 4.534 0 40 DJAB CC[C@@H](NC(=S)Nc1cccc(F)c1)c1ccccc1C 225757293 GWQBDHSEDLNJQM-MRXNPFEDSA-N 302.418 4.572 0 40 DJAB O=Cc1ccc(-c2ccc(Br)cc2C(F)(F)F)o1 159336 MRNMDAQYNVRKOL-UHFFFAOYSA-N 319.076 4.540 0 40 DJAB CCSc1nc(N)c2c3c(sc2n1)C[C@@H](C(C)(C)C)CC3 497424 BUSKUNVSROGQNJ-VIFPVBQESA-N 321.515 4.537 0 40 DJAB CC(=O)N1c2ccccc2[C@@](C)(c2ccc(C)cc2)CC1(C)C 973245 JEAQCVDVTQUQSY-OAQYLSRUSA-N 307.437 4.836 0 40 DJAB Cc1cc(Nc2ncnc3sccc23)ccc1Br 3261293 SZVVCRMRNUNMIX-UHFFFAOYSA-N 320.215 4.506 0 40 DJAB c1ccc2sc(CSc3ncnc4sccc34)nc2c1 3270098 RNMYJMDTAUTCSE-UHFFFAOYSA-N 315.448 4.593 0 40 DJAB CC(C)NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 3347030 LXJKOJOHPMCOFQ-UHFFFAOYSA-N 307.315 4.511 0 40 DJAB CC[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 4028126 NVYBDSYHTNOJSQ-WHZJULEDSA-N 314.469 4.692 0 40 DJAB biogenic CN(C)c1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1 6831627 ANJYXCNOASYCMB-UHFFFAOYSA-N 316.404 4.672 0 40 DJAB Fc1ccc(-c2nnc(SCc3cccc(Cl)c3)o2)cc1 8811259 SOIYIVJXLBFILU-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB Cc1nnc(-c2cc3ccccc3n2Cc2ccccc2Cl)o1 9573864 NVPMXZIVOUOMDI-UHFFFAOYSA-N 323.783 4.701 0 40 DJAB O=C(/C=C/c1ccsc1)NC1c2ccccc2-c2ccccc21 10218829 ZGKLKPXQQVTVET-MDZDMXLPSA-N 317.413 4.648 0 40 DJAB O=C(Nc1ccc(-c2nc(-c3ccccc3)cs2)cc1)C1CC1 11180727 UZZAHZTVVVBUQW-UHFFFAOYSA-N 320.417 4.826 0 40 DJAB CSc1nc(C)cc(Nc2ccc(Nc3ccccc3)cc2)n1 11907832 RBMQQMVYNLFDBB-UHFFFAOYSA-N 322.437 4.994 0 40 DJAB c1ccc([C@@H]2CCCN2Cc2csc(-c3ccco3)n2)cc1 12730379 QZURTYXGWKGPIO-INIZCTEOSA-N 310.422 4.740 0 40 DJAB Cc1nc2ccc(NC(=O)c3c(C)[nH]c4ccccc34)cc2s1 12734102 JVPXQQTZBLPUPR-UHFFFAOYSA-N 321.405 4.647 0 40 DJAB CCOc1ccc(OCC)c(NC(=O)CCC2CCCCC2)c1 16689308 PHYFKILFGRXKRL-UHFFFAOYSA-N 319.445 4.783 0 40 DJAB CC(C)c1ccccc1NC(=O)N[C@@H](C)c1ccc(F)cc1 43231367 HHQLGMULBQJFQH-ZDUSSCGKSA-N 300.377 4.832 0 40 DJAB Nc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1 57352768 YJKGHMHMISSPHL-UHFFFAOYSA-N 300.361 4.668 0 40 DJAB Cc1cc(NC(=S)Nc2cc(F)ccc2Cl)ccc1F 71326145 ZJCYQGIAEZUXJM-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1cc([C@@H](O)c2ccccc2)cnc1Sc1ccccc1 72222149 LAYGEIIZIJWXDT-SFHVURJKSA-N 307.418 4.623 0 40 DJAB CC(C)(C)c1ccc(CNC(=O)c2cccc(Cl)c2)cc1 84846979 QGQKBMGJRPPBNB-UHFFFAOYSA-N 301.817 4.568 0 40 DJAB CCOc1ccc2nc(Sc3ccccc3)c(C=O)cc2c1 89261586 KCIBYWAIVLLIFK-UHFFFAOYSA-N 309.390 4.597 0 40 DJAB CCSc1ccccc1C(=O)N[C@@H](C)c1ccc(C)c(C)c1 219650597 DQDXXOPFCQZTIY-HNNXBMFYSA-N 313.466 4.906 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c1 225226012 SAHZFZHWHUZXDK-INIZCTEOSA-N 323.436 4.588 0 40 DJAB Fc1cc(Cl)ccc1OCc1ccccc1Br 304113781 YJKPVJRVOAKUGW-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB O=C(COc1ccccc1)c1ccc(C(F)(F)F)c(Cl)c1 575242708 DMMDHDTXXDAHDM-UHFFFAOYSA-N 314.690 4.621 0 40 DJAB CC(C)(C)c1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1 36028 QXDAVXJATZAGMJ-UHFFFAOYSA-N 315.844 4.610 0 40 DJAB O=C(c1ccc(F)cc1)N1c2ccccc2CCc2ccccc21 55117 ARVNJCBUCQXYTF-UHFFFAOYSA-N 317.363 4.903 0 40 DJAB Cc1ccc(COc2ccc3c(C)c(Cl)c(=O)oc3c2)cc1 3374227 YXSOPASMJRBUPD-UHFFFAOYSA-N 314.768 4.642 0 40 DJAB O=C(Nc1cc(-c2ccccc2)ccc1O)c1cccc(Cl)c1 5775683 ODPFVXFFQIPDNG-UHFFFAOYSA-N 323.779 4.965 0 40 DJAB O=C1c2ccccc2N[C@@H](c2cccs2)N1c1ccc(F)cc1 7884768 QTRGAZVIIJPGOO-QGZVFWFLSA-N 324.380 4.658 0 40 DJAB Cc1cccnc1NC(=O)c1ccc(-c2ccccc2Cl)o1 8726920 FCQSNNXSRFEBRS-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB CC(C)NCc1cc(Cl)ccc1OCc1ccc(F)cc1 10436029 LAZIVNQBCRKMEM-UHFFFAOYSA-N 307.796 4.556 0 40 DJAB O=C(Nc1cccc2ccccc12)N1CCC[C@@H](C(F)(F)F)C1 11003650 ITVIUQVVVPTZHC-CYBMUJFWSA-N 322.330 4.646 0 40 DJAB Cc1ccccc1[C@@H](NC(=O)c1cccs1)c1ccccc1 20486066 VYNBPTMPJDSRAY-SFHVURJKSA-N 307.418 4.576 0 40 DJAB C[C@H](S[C@@H](C)c1ccccc1)C(=O)Nc1ccccc1F 32907801 CFKTYKVQKLUAMK-STQMWFEESA-N 303.402 4.647 0 40 DJAB CCCc1ccc(C(=O)c2ccccc2Br)cc1 37357137 XZJWLLALPZMUJJ-UHFFFAOYSA-N 303.199 4.633 0 40 DJAB Cc1cc(F)ccc1NC(=O)N[C@@H](C)c1cccc(Cl)c1 40103553 BPHGFIJKDWUULA-NSHDSACASA-N 306.768 4.670 0 40 DJAB Fc1ccc(NC2[C@H]3CCC[C@@H]2CN(Cc2ccccc2)C3)cc1 57773352 XDQSNTYKBQQDSI-HTZLVSCSSA-N 324.443 4.538 0 40 DJAB CCC[C@H](C)c1c(-c2ccccc2)ncn1Cc1cnc(C)cn1 65409256 TVLFTKHXMABDBY-HNNXBMFYSA-N 320.440 4.600 0 40 DJAB CC[C@H](Nc1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 72207692 XWHXTOBKFNBGEF-RDJZCZTQSA-N 318.461 4.524 0 40 DJAB Cc1cc(Cl)ncc1[C@H]1CCCCN1Cc1ccccc1 72217867 YCMRDAODIFXEIV-QGZVFWFLSA-N 300.833 4.771 0 40 DJAB O=C(c1ccccc1)N1CCCC[C@@H]1c1ccc2[nH]ccc2c1 72221768 QVYALRKCHXLFBP-LJQANCHMSA-N 304.393 4.535 0 40 DJAB COc1ccc(Nc2nc(-c3cc(C)oc3C)cs2)cc1F 96124478 FYAGJVIJRPJXGG-UHFFFAOYSA-N 318.373 4.911 0 40 DJAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101391424 AHWGQXNCUMTDOK-UZWSLXQKSA-N 312.240 4.548 0 40 DJAB CC(C)[C@@H]1CC[C@H](C)[C@@H](C(=O)c2cccc3ccccc23)C1=O 102632825 LUSSAOZZNOQDCA-URLQWDBASA-N 308.421 4.910 0 40 DJAB CCC[C@@H](C(=O)O)N1c2ccc(Cl)cc2C(C)=CC1(C)C 223215476 ONPZIZFCGXGHRL-HNNXBMFYSA-N 307.821 4.595 0 40 DJAB CCCCc1ccc(Nc2nc(C)c(C(=O)OCC)s2)cc1 223453064 QOYNEBPVTSFMAL-UHFFFAOYSA-N 318.442 4.714 0 40 DJAB CCSc1ccccc1NC(=O)CCc1ccccc1F 224428905 PLPACHBGMOPMOV-UHFFFAOYSA-N 303.402 4.509 0 40 DJAB O=C(CSc1ccc(Cl)cc1)NC1CCCCCCC1 408577325 YOAMCCYEDJRZKG-UHFFFAOYSA-N 311.878 4.661 0 40 DJAB Cc1ccc(NC(=S)N2CCS[C@@H]2c2cccs2)cc1 2727725 MKXABSSLTCDCIT-CQSZACIVSA-N 320.508 4.501 0 40 DJAB Cc1cccc([C@@H]2N[C@@H](c3cccc(C)c3)[C@@H](C)C(=O)[C@H]2C)c1 4289848 AHESAKCLGLIIOI-WOUAJJJCSA-N 307.437 4.530 0 40 DJAB O=C1c2ccccc2[C@@H](O)N1C1CCCCCCCCCCC1 4675055 WBQWKYAGDZTPPS-LJQANCHMSA-N 315.457 4.807 0 40 DJAB CCCCc1ccc(NC(=S)NCCc2cccs2)cc1 7559929 DWVKQHVAMOBFGE-UHFFFAOYSA-N 318.511 4.620 0 40 DJAB Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3cccnc3)nc12 7586896 KFLKUFYTHXBLBA-ONEGZZNKSA-N 317.175 4.813 0 40 DJAB CCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccco2)cc1 7884516 ZVPGVACLGVGKPC-LJQANCHMSA-N 318.376 4.613 0 40 DJAB C[C@H]1Cc2cc(CNc3ccc(Cl)cc3Cl)ccc2O1 10299667 WZSDGWQSSHJFDE-JTQLQIEISA-N 308.208 4.929 0 40 DJAB CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)Nc2ccccc21 12357123 NQGCSIXBBJNDPX-INIZCTEOSA-N 310.397 4.595 0 40 DJAB Fc1ccc(Oc2ncnc3cc(Cl)ccc23)c(Cl)c1 12979029 ALPPKCNBXKEXFM-UHFFFAOYSA-N 309.127 4.868 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c1 13992525 NXENWIVHVZCCGF-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1cc(C)cc(NC(=S)Nc2ccc(F)cc2Cl)c1 16221524 HAASTCASAUWSGT-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C)ccc1C 30855050 ZVTDPPNVJSQYOW-SFHVURJKSA-N 311.425 4.716 0 40 DJAB Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NO2)cc1 32935040 WKQVRCPIXWLVPD-INIZCTEOSA-N 316.198 4.623 0 40 DJAB Cc1ccc(NC(=O)CSc2cccc3cccnc23)cc1C 59211392 UFHQRHWDZFPELZ-UHFFFAOYSA-N 322.433 4.582 0 40 DJAB CCc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1 96586378 RRISJOLIWAWSHJ-HNNXBMFYSA-N 323.436 4.534 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1cc(-c2ccccc2)on1 96652175 VWMDYNICBYQXFP-UHFFFAOYSA-N 320.392 4.719 0 40 DJAB CCSc1ccc([C@H](C)N[C@H](C)c2cnc(C)nc2C)cc1 97016785 DMXLWUAZHUNNIX-QWHCGFSZSA-N 315.486 4.617 0 40 DJAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=S)Nc2ccccc2Cl)C1 101004680 YJVVPQABIMYVGA-PXAZEXFGSA-N 322.905 4.937 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccccc2CC)cc1 113968808 HCQYBKMLXGVOBM-LJQANCHMSA-N 311.425 4.608 0 40 DJAB C[C@@]12CC[C@@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]3[C@@]1(C)CCC(=O)C2 253590032 BOLVXTPWFMQDIH-BAIJGVNGSA-N 302.458 4.557 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1cccc2scnc12 1524141241 NTMDXDZUXSXZGR-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB Cc1c(C(=O)Cc2cc3ccccc3o2)oc2cc(O)ccc12 518480 RLPWBCKTFSWUKX-UHFFFAOYSA-N 306.317 4.618 0 40 DJAB biogenic CCC(=O)N(CC[C@@H](c1ccco1)C(C)C)Cc1ccccc1 2365596 MEATWQOIPITWMF-GOSISDBHSA-N 313.441 4.848 0 40 DJAB Cc1ccc(NC(=O)c2cc(C3CC3)nc3ccccc23)cc1 7917177 YFQYLQQSKUWCMK-UHFFFAOYSA-N 302.377 4.673 0 40 DJAB COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)C(=O)C(C)(C)C[C@H]12 8618866 JNQVQWBUEKUMDX-UGNRZPKXSA-N 312.453 4.757 0 40 DJAB CC[C@H]1C(=O)[C@H](CC)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 12563521 UWLZKFVZABBKHL-WTGUMLROSA-N 307.437 4.694 0 40 DJAB CCCOc1ccccc1C(=O)Nc1cc(Cl)ccc1C 14036534 XWYDTSNFBMTFHD-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB O=C(Nc1ccc(Cl)cc1)O[C@H]1CCCc2ccccc21 16524737 DGWIPPNCTOWSBY-INIZCTEOSA-N 301.773 4.966 0 40 DJAB C[C@H]1CCCC[C@H]1N1CCN(Cc2cccc3ccccc23)CC1 19889533 OWTCJCWCRNISDS-PGRDOPGGSA-N 322.496 4.536 0 40 DJAB CCOc1cc(CNc2ccc(Cl)cc2Cl)ccc1O 21795855 XXERAHJXGCXNBN-UHFFFAOYSA-N 312.196 4.710 0 40 DJAB O=C(Nc1ccccc1Cl)N[C@H]1CCC[C@H](C(F)(F)F)C1 43146970 UFLYLLDNEBKEBP-UWVGGRQHSA-N 320.742 4.583 0 40 DJAB CCCCOc1ccc(C(=O)c2cncc3ccccc23)cc1 45028906 IEVTYELOIKVFGA-UHFFFAOYSA-N 305.377 4.645 0 40 DJAB CC(=O)N(C)c1cccc(N[C@H](C)c2cc3ccccc3o2)c1 97045707 BFAKUYKPPJNDSY-CYBMUJFWSA-N 308.381 4.589 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cccc(Cl)c2)cc1C 223393467 KKWONYLIPGPHFW-CQSZACIVSA-N 301.817 4.756 0 40 DJAB Cc1cc(C)cc(OCC(=O)Nc2cccc(Cl)c2Cl)c1 1001779 CRUHNZZPBJWBFD-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB O=C1CCSc2ccc(Cl)cc2N1Cc1cccc(F)c1 1392633 FMIZSGFQDMUAFU-UHFFFAOYSA-N 321.804 4.508 0 40 DJAB CCOc1c(F)ccc(F)c1-c1c(F)ccc(F)c1OCC 1678678 GXQXJCSAZSYSQD-UHFFFAOYSA-N 314.278 4.707 0 40 DJAB C=CC(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C 2294862 BHPMAWFTBAFSQU-NRFANRHFSA-N 305.421 4.694 0 40 DJAB c1ccc(Oc2ccccc2OCCCN2CCCCC2)cc1 3613880 UBNHZOSJSDKNKU-UHFFFAOYSA-N 311.425 4.734 0 40 DJAB CC[C@H]1Sc2sc(=S)sc2S[C@H](CC)C1=O 3669101 KMVDXKMWBUTTGW-PHDIDXHHSA-N 308.540 4.863 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1C 8479097 WVIMTJXFQHGPDT-CQSZACIVSA-N 317.816 4.671 0 40 DJAB O=C(N[C@H](c1ccccc1)C1CC1)N[C@H](c1ccccc1)C1CC1 9935712 VBGRCWXHDKORHB-WOJBJXKFSA-N 320.436 4.588 0 40 DJAB CCc1ccc(NC(=S)N[C@H](C)c2cc(C)ccc2C)cc1 13931193 BQZZLTXMQFCWKM-OAHLLOKOSA-N 312.482 4.913 0 40 DJAB COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1C 14292006 DJHMDULEXLDNCM-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB CCCc1cc(C(=O)Nc2cccc3cccnc23)sc1C 14517133 SNENEVAWEHIEAW-UHFFFAOYSA-N 310.422 4.810 0 40 DJAB N=C(Nc1ccc(Br)cc1)c1ccccc1Cl 21948288 AHHDHICLGKWLBW-UHFFFAOYSA-N 309.594 4.540 0 40 DJAB Cc1c(CO)c2ccccc2n1Cc1ccc(Cl)cc1Cl 34648839 DDLOMWIKHAPSBI-UHFFFAOYSA-N 320.219 4.797 0 40 DJAB Cc1cc([C@H](N)c2ccccc2)cnc1Sc1ccccc1 72222154 AUATVBVYXHRNRR-GOSISDBHSA-N 306.434 4.589 0 40 DJAB CCc1ccc(C(=O)N(c2ccc(C)cn2)C2CCCCC2)o1 78568928 IRYAFBGJDYTGHR-UHFFFAOYSA-N 312.413 4.525 0 40 DJAB CC(C)(C)c1cc(-c2csc(N)n2)c2c(c1)C(C)(C)CC2 95929212 OMHPPGJSDNIYFI-UHFFFAOYSA-N 300.471 4.914 0 40 DJAB Oc1ccc(C2(c3ccc(O)cc3)C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)cc1 100085396 WWCSTJWKTAXUGJ-PLBGURBNSA-N 320.432 4.840 0 40 DJAB Cc1cccc2c1N(Cc1ccc(C(=O)O)o1)C(C)(C)C[C@H]2C 260621777 OXMYBDIGLLRYFY-CYBMUJFWSA-N 313.397 4.579 0 40 DJAB COC(=O)[C@H](C(C)C)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260622251 SCELUHCKBLUJTM-WBMJQRKESA-N 323.864 4.630 0 40 DJAB CCc1ccc(C(=O)NCc2cc(-c3ccoc3)cs2)cc1 1889070551 XSSVSMUFYMRWBV-UHFFFAOYSA-N 311.406 4.501 0 40 DJAB CC(C)(C)NC(=O)c1ccccc1SCc1ccc(F)cc1 133997 NIYGUFAZYJEXBX-UHFFFAOYSA-N 317.429 4.646 0 40 DJAB CC(=O)O[C@H]1c2ccccc2N[C@@H](c2ccc(C)cc2)C1(C)C 285436 HESDCCCLWZTFDR-OALUTQOASA-N 309.409 4.792 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccccc1Cl 579921 FCDIVMMQPZAMRL-VQHVLOKHSA-N 306.192 4.954 0 40 DJAB c1ccc(CNc2ncnc3sc4c(c23)CCCCC4)cc1 1094833 MAPNATJJVWGEEP-UHFFFAOYSA-N 309.438 4.572 0 40 DJAB CCCCc1ccc(NC(=O)COc2ccccc2Cl)cc1 1781574 HVKRPSGADNEFMU-UHFFFAOYSA-N 317.816 4.700 0 40 DJAB CCCCN(CCCC)Cc1cc(=O)oc2cc(C)ccc12 2411384 HUOYHILBYWYYHT-UHFFFAOYSA-N 301.430 4.504 0 40 DJAB biogenic O=C(Nc1ccc(Cl)cc1F)c1cc(F)c(F)cc1Cl 2745967 MAUYBWNEHUXSOH-UHFFFAOYSA-N 320.097 4.663 0 40 DJAB Fc1cccc(-c2csc(Nc3cccc(F)c3F)n2)c1 3880181 QZIIEHYVYNIFNK-UHFFFAOYSA-N 306.312 4.971 0 40 DJAB CCn1c(SCc2ccc(C)cc2)nnc1-c1ccc(C)cc1 5477734 OTMAAAVSKXJCST-UHFFFAOYSA-N 323.465 4.874 0 40 DJAB CC[C@H](C)c1ccccc1NS(=O)(=O)c1cc(C)ccc1C 5601894 POGUEYSZUYWXAD-AWEZNQCLSA-N 317.454 4.618 0 40 DJAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(F)c(F)c1 6377723 DHBSSZWWTQPALH-UHFFFAOYSA-N 323.342 4.813 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)COc1ccccc1C(C)C 7406717 CLQPRNDFUCGVGF-UHFFFAOYSA-N 317.816 4.789 0 40 DJAB CC[C@@H](NC(=S)Nc1ccccc1F)c1ccc(C)cc1 7619677 CCYRFILVPGGEAV-OAHLLOKOSA-N 302.418 4.572 0 40 DJAB CC(C)COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 7650129 PXHNENJOIRBXDJ-UHFFFAOYSA-N 317.816 4.556 0 40 DJAB Cc1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2)cc1Cl 7676304 NNVWHOZYNXCBKS-LLVKDONJSA-N 322.836 4.835 0 40 DJAB c1ccc([C@H](Nc2ncnc3sccc23)c2cccs2)cc1 7907410 ZUHOQPNEGBVGPI-HNNXBMFYSA-N 323.446 4.954 0 40 DJAB CSc1cccc(NC(=O)/C=C/c2ccc([C@H]3C[C@H]3C)o2)c1 16233579 ABSGVVHPUAMMMI-GGMIUFRYSA-N 313.422 4.777 0 40 DJAB Oc1ccc(-c2csc(Nc3ccccc3Cl)n2)c(O)c1 24936686 XCBMRYCLJDDFLU-UHFFFAOYSA-N 318.785 4.618 0 40 DJAB Cc1nnc([C@H](C)Nc2ccc(OC3CCCC3)c(Cl)c2)o1 71902580 OSXZNZWUZFDTRM-JTQLQIEISA-N 321.808 4.526 0 40 DJAB CC[C@H](c1ccccc1)[C@H]1CCCN1c1cc(Cl)nc(C)n1 72318930 JMCCOLNASMVXQJ-HZPDHXFCSA-N 315.848 4.601 0 40 DJAB Cc1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1F 95067866 VCFRMUFLZNNNML-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB Clc1c(Br)cccc1OC(Cl)(Cl)Cl 95215779 GSTYYSPRTHLEKN-UHFFFAOYSA-N 324.816 4.809 0 40 DJAB COc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1F 95917320 WJWAOFRVPVBHQX-UHFFFAOYSA-N 322.335 4.858 0 40 DJAB O=C(CCc1ccccc1F)Nc1cc(Cl)cc(Cl)c1 96656751 SABUOBKHNSUCFW-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB Cc1cccc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)n1 107569885 LYRUKHWFKZWECX-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 195529960 QQVIXMXFASDIPD-JMWBNMSQSA-N 305.805 4.713 0 40 DJAB Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(C)c(C)c1)CC(C)(C)O2 223703084 OAQMEYUNBDZXAM-SFHVURJKSA-N 323.436 4.644 0 40 DJAB Brc1c(OCc2ccccc2)ccc2cccnc12 584645787 GTXZLDCWCDLDLE-UHFFFAOYSA-N 314.182 4.576 0 40 DJAB CC(C)CCSc1nc(N)c2c3c(sc2n1)CCC[C@@H]3C 72795 NHWHBTFLZKQWJW-JTQLQIEISA-N 321.515 4.852 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 364643 JBPSUAAJHZAEBO-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCC(CC)C(=O)O[C@@H](C)COc1ccc([C@@H](C)CC)cc1 1583852 FIFWFKIGYOLAOC-GJZGRUSLSA-N 306.446 4.947 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2cccc(C)c2C)c(C)c1 1913865 IWZHSJGROIBMHP-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB COP(=O)(OC)[C@@H](Nc1ccc(C)cc1C)c1ccccc1 2300656 FXWCPIRSXYKAKE-QGZVFWFLSA-N 319.341 4.900 0 40 DJAB Cc1ccsc1[C@@H]1N=C(O)c2c(sc3c2CC[C@H](C)C3)N1 4571570 GWRODVCDMCZULP-RMLUDKJBSA-N 318.467 4.672 0 40 DJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1c(Cl)cccc1Cl 6119861 KRUCTVYBBWXSMB-CQSZACIVSA-N 324.207 4.790 0 40 DJAB COc1cccc(CC(=O)Nc2ccccc2-c2ccccc2)c1 9835105 TURBSAJRWNFTJT-UHFFFAOYSA-N 317.388 4.543 0 40 DJAB COc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1C 14292007 WMPSDMRBTCPDFW-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB O=C(Cc1ccc2ccccc2c1)Nc1cnc2ccccc2c1 23075087 BCXMHSNGZLBMSC-UHFFFAOYSA-N 312.372 4.569 0 40 DJAB O=C(NCC1CCC1)c1cc2sc3ccccc3c2s1 26140158 GJZDODOGGWMPMX-UHFFFAOYSA-N 301.436 4.646 0 40 DJAB Cc1cccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)c1 27986021 BRTRHWKLZDAABR-UHFFFAOYSA-N 317.417 4.685 0 40 DJAB Nc1onc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 37350255 DLJUSOPVEJABLR-UHFFFAOYSA-N 305.164 4.898 0 40 DJAB in-vitro Cc1ccc(-c2nc(-c3c[nH]c4ncccc34)cs2)c(C)c1 95462132 ISIAMAJVNHKYDU-UHFFFAOYSA-N 305.406 4.970 0 40 DJAB CCN(Cc1ccccc1)c1cc(Br)ccc1F 95915635 JRIZXYQGUHZKTN-UHFFFAOYSA-N 308.194 4.615 0 40 DJAB C/C=C(/CC[C@@H]1NCC[C@@H]2c3ccccc3N[C@H]12)[Si](C)(C)C 195516634 NSHWEQKTJYYKNJ-SZEYLJSVSA-N 314.549 4.530 0 40 DJAB O=C(Cc1ccccc1Cl)Nc1ccc(Cl)c(Cl)c1 196461927 YCGNIWQOIFPWJY-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB Cc1ccc(C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)c(C)c1 222975301 CBLGGESSIDAVFH-KRWDZBQOSA-N 309.453 4.790 0 40 DJAB CC[C@@H](NC(=O)c1ccccc1C)c1ccc2c(c1)CCCC2 223011834 FMSHUPLJJGFPFT-HXUWFJFHSA-N 307.437 4.755 0 40 DJAB COC(=O)[C@H](C(C)C)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223212511 SCELUHCKBLUJTM-LRDDRELGSA-N 323.864 4.630 0 40 DJAB Cc1cccc(C[C@H](Oc2ccc3ccccc3c2)C(=O)O)c1C 225023707 FZEGPMUGQPBCLH-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB C[C@H](Oc1ccc2ccccc2c1)c1nnc([C@@H]2CCCCO2)o1 521393870 BNUXJIBEMKRKBI-GUYCJALGSA-N 324.380 4.604 0 40 DJAB CC[C@@H](C(=O)c1cc(Br)cs1)c1ccccc1 575361135 RLNLNFLWPJSHQX-GFCCVEGCSA-N 309.228 4.887 0 40 DJAB CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1 2630641 NPQJMWOSXAILBQ-UHFFFAOYSA-N 307.752 4.519 0 40 DJAB O=C(c1ccc(Cl)cc1Cl)N1CC[C@H]2CCCC[C@@H]2C1 3165487 VCBYRNHGLCVBDQ-VXGBXAGGSA-N 312.240 4.646 0 40 DJAB O=C(CSCc1ccccc1)Nc1ccc2ccccc2c1 3438259 JUSWXEDOUYNQGV-UHFFFAOYSA-N 307.418 4.712 0 40 DJAB Cc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)N1 3525967 ZVDLAOAHMHPGBA-NRFANRHFSA-N 314.388 4.642 0 40 DJAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2ncccc2c1 4687131 CFYKDIPZHQXIJJ-UHFFFAOYSA-N 320.436 4.780 0 40 DJAB CCOc1ccc(NC(=O)Cc2coc3cc(C)cc(C)c23)cc1 6809769 WSBIQBKZNWFTDW-UHFFFAOYSA-N 323.392 4.630 0 40 DJAB CC[C@@H](C)[C@@H](C(=O)Nc1ccc(F)cc1F)c1ccccc1 15004205 WWOFJGNLBVVMEV-SJKOYZFVSA-N 303.352 4.733 0 40 DJAB CCSc1ccccc1NC(=O)[C@@H](C)Oc1cccc(C)c1 22517216 UGGADWWIDNTSSO-CQSZACIVSA-N 315.438 4.513 0 40 DJAB COc1ccccc1-c1c(C)c2ccc(C(C)(C)C)cc2[nH]c1=O 30822825 SMEOGSPCNDYIFM-UHFFFAOYSA-N 321.420 4.810 0 40 DJAB Cc1ccc(NC(=O)c2cc(Cl)ccc2F)c2cccnc12 31096334 UQSADSFGJZXKOF-UHFFFAOYSA-N 314.747 4.588 0 40 DJAB O=C(Nc1cnc2ccccc2c1)C1(c2ccccc2)CCCC1 32900702 IDZNAGGXHQCJGH-UHFFFAOYSA-N 316.404 4.685 0 40 DJAB Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1 68742957 PBTAPXAJPRMOMF-UHFFFAOYSA-N 312.442 4.517 0 40 DJAB C[C@H](c1ccc(C(F)(F)F)cc1)[S@](=O)C1CCCCC1 95962104 MGMLANBTRXTILC-BIBXISHDSA-N 304.377 4.848 0 40 DJAB Cc1cnc(CN[C@H](c2ccccc2)c2cccc(Cl)c2)o1 95966860 ZXHAUDOIJOQARH-GOSISDBHSA-N 312.800 4.516 0 40 DJAB O=C(Nc1ccccc1C(F)(F)F)c1cccc2c1CCCC2 96171237 YGXBXODZGHUKHN-UHFFFAOYSA-N 319.326 4.837 0 40 DJAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(F)(F)F)cc1 96318623 FCAJDSNNKQBIMT-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c1 96586386 JBFZISWYQHDLMZ-INIZCTEOSA-N 323.436 4.588 0 40 DJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCC1=CCCCC1 224458359 ZJQWGVDAOXMCLP-FQEVSTJZSA-N 323.436 4.614 0 40 DJAB CC[C@@H](NC(=S)Nc1cccc(F)c1)c1ccc(C)c(C)c1 225710689 BRKLNQFXTVNDJM-QGZVFWFLSA-N 316.445 4.880 0 40 DJAB O=C(/C(=C/c1ccccc1Cl)c1ccccc1)N1CCCC1 408921280 FRVCEMZGXBWGHL-SAPNQHFASA-N 311.812 4.503 0 40 DJAB CN(Cc1ccccc1)C(=O)/C=C/c1ccc(C(C)(C)C)cc1 409025911 AGQMNQMLVAGKIR-NTCAYCPXSA-N 307.437 4.656 0 40 DJAB Cc1c(Br)ccc2c(C)c(Br)ccc12 284465 WUQLGSSIGCZGAS-UHFFFAOYSA-N 314.020 4.982 0 40 DJAB CCOC(=O)c1cc(Cl)ccc1Nc1cccc(Cl)c1 481314 YYNUEMOMTUODSN-UHFFFAOYSA-N 310.180 4.914 0 40 DJAB CC(C)OP(=O)(OC(C)C)C(=O)Nc1ccc(Cl)cc1 1679144 IHHSEWLBTWYGKF-UHFFFAOYSA-N 319.725 4.915 0 40 DJAB CCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc21 2732507 DWSGXCGXHDTIOI-UHFFFAOYSA-N 323.293 4.585 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 3554199 CQKQNWFLECTVNN-NSHDSACASA-N 324.207 4.708 0 40 DJAB S=C1Nc2cnc3ccccc3c2S[C@@H]1c1ccccc1 5741743 MKPMXLAYKDWWLV-OAHLLOKOSA-N 308.431 4.821 0 40 DJAB C[C@H](Sc1ccc2ccccc2c1)C(=O)NCc1ccccc1 5775971 VCPNAKNSHXQFLW-HNNXBMFYSA-N 321.445 4.637 0 40 DJAB CCOc1ccccc1/C=C/c1cc(C(=O)O)c2ccccc2n1 6223623 HSSKNEVBSSEPFM-VAWYXSNFSA-N 319.360 4.502 0 40 DJAB Cc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1 6752645 MXDGYPYCSJDSMF-UHFFFAOYSA-N 314.816 4.857 0 40 DJAB CC[C@H](C)[C@H](C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1 12820947 QAFHJDDQIBEPEL-NHYWBVRUSA-N 321.342 4.872 0 40 DJAB Cc1cc(Nc2cccc(Cl)c2)nc(-c2ccccc2O)n1 13126813 QBEPIQNSUAFPEK-UHFFFAOYSA-N 311.772 4.555 0 40 DJAB CC(C)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1 13709610 GWZGVJGJEMRRQI-CYBMUJFWSA-N 317.816 4.869 0 40 DJAB Cc1cc(C(C)(C)C)ccc1OC(=O)c1cccnc1Cl 14159949 GCDSQNNZDCOSLZ-UHFFFAOYSA-N 303.789 4.560 0 40 DJAB Cc1ccsc1C(=O)Nc1ccc(OC(F)F)c(Cl)c1 16005251 QPPYVJWBGRVEKP-UHFFFAOYSA-N 317.744 4.564 0 40 DJAB Oc1c2ccccc2nc2c1sc(=S)n2-c1ccccc1 16523965 BTBKVYLBZVHLIL-UHFFFAOYSA-N 310.403 4.675 0 40 DJAB CC/C=C/C/C=C/C[C@H](O)/C=C/C=C/C/C=C/CCCC(=O)O 33955838 MCRJLMXYVFDXLS-AXPVODLBSA-N 318.457 4.964 0 40 DJAB CCn1c2ccccc2c2cc(N[C@H](C)c3nc(C)no3)ccc21 44585058 GWAWVJKDFOQRQY-GFCCVEGCSA-N 320.396 4.679 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc(F)cc2)c1 199716544 UKEDBTFGNVRXMW-UHFFFAOYSA-N 302.349 4.602 0 40 DJAB O=C(CCc1ccc(Cl)cc1)NCc1cccc2ccccc12 222897765 PPJWCPQOTYMQOV-UHFFFAOYSA-N 323.823 4.742 0 40 DJAB Cc1cccc(NC(=S)NC2(c3ccccc3)CCCC2)c1 225840502 YRPZOEIXVWVJMF-UHFFFAOYSA-N 310.466 4.751 0 40 DJAB O=C(Nc1cccc(F)c1)C(c1ccccc1)c1ccccc1 353135 JTURFMZVBZEFGY-UHFFFAOYSA-N 305.352 4.596 0 40 DJAB O=C(Oc1ccccc1-c1ccccc1)c1c(F)cccc1F 3310569 CKYBDKOSOTUPLX-UHFFFAOYSA-N 310.299 4.851 0 40 DJAB COc1ccccc1N[C@H](C)CC(=O)[C@@H]1[C@H](C)C=CCC1(C)C 3999256 NWPFUGLRWBMGIL-CLCXKQKWSA-N 315.457 4.693 0 40 DJAB biogenic Cc1oc2ccc(O)cc2c1C(=O)Nc1cccc(Cl)c1C 4426129 LBQWBZDDCBSLMV-UHFFFAOYSA-N 315.756 4.661 0 40 DJAB c1ccc(-c2ccnn2-c2nc(-c3cccs3)cs2)cc1 8925692 FGTNLWYSFBLCBN-UHFFFAOYSA-N 309.419 4.724 0 40 DJAB O=C(CSc1cccc2ccccc12)Nc1cccc(F)c1 15019426 QTTHJEDUHSIJQU-UHFFFAOYSA-N 311.381 4.710 0 40 DJAB CCc1ccc(NC(=O)[C@H](CC)Oc2cccc(Cl)c2)cc1 30853880 NVYCELAEIHQXOE-KRWDZBQOSA-N 317.816 4.699 0 40 DJAB Cc1oc(-c2ccccc2)nc1CN1CCCc2ccccc21 32901283 VJORHCPKBZUYFN-UHFFFAOYSA-N 304.393 4.603 0 40 DJAB CCCCc1ccc(NC(=O)c2ccc(Cl)c(N)c2)cc1 37287151 GHXUASSFCKBFNT-UHFFFAOYSA-N 302.805 4.517 0 40 DJAB Cc1cc(C(=O)c2cccc(Br)c2)ccc1Cl 43210106 RAEYWBZHBSBJRY-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CC(C)[C@@H]1SCC(O)=Nc2c1cnn2-c1ccc(Cl)cc1 79490581 NGOHOLKQWYUWMD-AWEZNQCLSA-N 321.833 4.558 0 40 DJAB CC(C)(C)Oc1ccc(C(=O)c2c(F)cccc2Cl)cc1 95916070 ATSPBGPBJKZALE-UHFFFAOYSA-N 306.764 4.887 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccccc2OC(C)C)c1 219738239 YVDUKKHKLIBALB-INIZCTEOSA-N 311.425 4.582 0 40 DJAB CCCNCc1c(C)n(CCC)c2ccc(OC(C)C)cc12 223766629 VBBFWTRBWHOGAT-UHFFFAOYSA-N 302.462 4.647 0 40 DJAB CCOc1c(Cl)cc(C(=O)Nc2ccc(C)cc2)cc1Cl 367767 CPXMAADUZHJGSO-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB O=C(Nc1ccc2ccccc2c1)c1nc2ccccc2s1 479757 OBWRSROOUXDGKG-UHFFFAOYSA-N 304.374 4.702 0 40 DJAB OCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CCC2 1584269 RXEORLALFVWEOK-UHFFFAOYSA-N 323.823 4.914 0 40 DJAB CCCCC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 3012227 QGFHOJICIHTDPM-UHFFFAOYSA-N 316.784 4.932 0 40 DJAB FC(F)(F)c1ccccc1NC(=S)SCc1ccco1 6513836 MUDKEVKTBFDLHH-UHFFFAOYSA-N 317.357 4.929 0 40 DJAB CCN(CC)C(=O)c1c(C)nc2ccccc2c1-c1ccccc1 6937265 BJHZSRIDVOOKKQ-UHFFFAOYSA-N 318.420 4.692 0 40 DJAB CC1(C)CC(Nc2nc(-c3ccccc3)cs2)CC(C)(C)N1 12975547 SOZPYEHUBAYYTP-UHFFFAOYSA-N 315.486 4.531 0 40 DJAB Cc1ccc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)o1 13124438 IYEJXJXJJNGZQY-LJQANCHMSA-N 301.349 4.577 0 40 DJAB CC(C)CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 13942294 AWESBNRUJRBXHS-HXUWFJFHSA-N 318.420 4.759 0 40 DJAB CC(C)COc1ccccc1CNCc1ccccc1Cl 19737613 KKFDRHVIAYTXOU-UHFFFAOYSA-N 303.833 4.665 0 40 DJAB CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)=C\C(=O)O 33840636 QDOSIDVGVRAXSE-VNBDLKDYSA-N 316.441 4.814 0 40 DJAB in-vitro COc1ccc(Nc2ncc(Cc3ccccc3C)s2)cc1 36635978 FYRPZWIZWGNGBC-UHFFFAOYSA-N 310.422 4.795 0 40 DJAB C[C@H](NC(=O)c1ccc(F)cc1Cl)c1cc2ccccc2o1 45574803 TWDHKYVSLIQGNC-JTQLQIEISA-N 317.747 4.716 0 40 DJAB CCOc1cccc([C@@H](C)NC(=O)c2cc(C)c(CC)s2)c1 60183648 VSMLMIJTPUEYIH-CYBMUJFWSA-N 317.454 4.509 0 40 DJAB CCNc1ccc(NC(=O)c2cc3ccccc3o2)c(Cl)c1 226285555 FCWVYOHFZGZOAO-UHFFFAOYSA-N 314.772 4.770 0 40 DJAB CCCC[C@H]([C@H](O)c1ccc(C(C)(C)C)cc1)N(CC)CC 1687275 BEMRDDNCDPEKBZ-RTBURBONSA-N 305.506 4.918 0 40 DJAB CCO[C@H](Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccccc1 1704847 TXMZOSPIGFCTAQ-INIZCTEOSA-N 324.207 4.651 0 40 DJAB CCCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 3308218 BQAXZUBEUBPZGM-UHFFFAOYSA-N 322.433 4.854 0 40 DJAB Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc(C(C)C)cc1 5955717 ZQNAIPHLHQTYPP-UHFFFAOYSA-N 310.349 4.723 0 40 DJAB biogenic CC(C)[C@@H](CCNCc1ccccn1)c1ccc(Cl)cc1 6672477 WIUJOZTZDSBSCB-GOSISDBHSA-N 302.849 4.655 0 40 DJAB COc1ccccc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2OCC[C@H]12 8169423 URDSMJHIQTWSTK-JEBQAFNWSA-N 315.800 4.593 0 40 DJAB COc1ccc2ccccc2c1CNCc1ccccc1Cl 8494355 KFKYNOYEMIFSKR-UHFFFAOYSA-N 311.812 4.792 0 40 DJAB CCN(CC)c1ccc(NCc2ccc(OC(C)C)cc2)cc1 19737467 ZDEZVFBRZFGQSZ-UHFFFAOYSA-N 312.457 4.932 0 40 DJAB O=C(Nc1ccccc1)c1cccnc1Nc1cccc(Cl)c1 22053717 VIUOEFHKYAOCMS-UHFFFAOYSA-N 323.783 4.731 0 40 DJAB O=C(Nc1ccccc1Cl)c1ccc2c3c(cccc13)CC2 59463103 CZDRBGIOHYYCDT-UHFFFAOYSA-N 307.780 4.844 0 40 DJAB Cc1c2c(=O)[nH]c(-c3ccccc3)cc2c(-c2ccccc2)n1C 67340070 ZEBJUVPEAHLOEX-UHFFFAOYSA-N 314.388 4.509 0 40 DJAB CCc1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1 78401606 NCAXHCRRDYLYCW-UHFFFAOYSA-N 306.365 4.547 0 40 DJAB CC(C)c1cccc([C@@H](O)c2cccc(Br)c2)c1 95730236 YXTJXLCGRUQPKJ-MRXNPFEDSA-N 305.215 4.654 0 40 DJAB CSc1ccc(Cl)c(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 102203449 CQWRINMMDNGNIB-OWTLIXCDSA-N 323.889 4.616 0 40 DJAB Cc1ccc(C[C@@H](Sc2ccc(Cl)cc2)C(=O)O)c(C)c1 225026828 LJJOTPIAJUNVEP-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB CCc1ccc(NC(=S)NCCSC2CCCCC2)cc1 225357029 WDYVSPVUFHRVPU-UHFFFAOYSA-N 322.543 4.601 0 40 DJAB Cc1ccccc1C1CCN(C(=O)Nc2cccc(F)c2)CC1 513845791 AMWVRZPIHLNVPA-UHFFFAOYSA-N 312.388 4.546 0 40 DJAB O=C(COc1cccc(Cl)c1)Nc1cccc2ccccc12 94147 DMGJFUIUIPWHPZ-UHFFFAOYSA-N 311.768 4.511 0 40 DJAB c1ccc(COc2ccc(-c3cnc4ccccc4n3)cc2)cc1 482486 WMIXYMWVQLPXKC-UHFFFAOYSA-N 312.372 4.876 0 40 DJAB COP(=O)(OC)[C@@H](Nc1ccc(C)cc1)c1ccccc1 2306092 BYUWIBOOCNAZJR-MRXNPFEDSA-N 305.314 4.592 0 40 DJAB Cc1ccc(NC(=O)CCSc2ccccc2)cc1Cl 3066219 WHUSTZMUERBPLZ-UHFFFAOYSA-N 305.830 4.769 0 40 DJAB CCC1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1 3634781 GKDAZNXYLAPGHR-UHFFFAOYSA-N 309.862 4.716 0 40 DJAB O[C@H]1/C(=C/c2ccc(Cl)c(Cl)c2)COc2ccccc21 4060881 DUQAGDYANRZHJS-BPLPYTOXSA-N 307.176 4.503 0 40 DJAB Cn1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cc2sccc21 4971188 RBTGBSATQWFIIL-UHFFFAOYSA-N 312.438 4.790 0 40 DJAB Cc1ccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(C)c1 5268098 MFEYVVOFWUJPCK-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB O=C(Nc1nc(-c2ccccc2Cl)cs1)[C@H]1CC=CCC1 8728050 LXIXMBYGUXHOGM-NSHDSACASA-N 318.829 4.758 0 40 DJAB Cc1nc(-c2cccs2)sc1C(=O)N[C@H](C)CCC(C)C 10021345 NJCMNRIERGKRNN-LLVKDONJSA-N 322.499 4.735 0 40 DJAB O=C1C[C@@H](c2ccc(OC3CCCC3)cc2)c2sccc2N1 12429140 XUHWPSUEUDMTIA-HNNXBMFYSA-N 313.422 4.544 0 40 DJAB CC(C)N(c1ncccc1[C@H]1CCCCN1C(C)C)C(C)C 72213036 WUSFYAOFSMYEIN-GOSISDBHSA-N 303.494 4.640 0 40 DJAB CCc1ccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1 225559974 TZGIAACYPPFLIC-HNNXBMFYSA-N 323.436 4.534 0 40 DJAB CC[C@H](NC(=O)c1ccc(OC)c(C)c1)c1ccc(C)cc1C 225612616 MUBDLNZFULYAOV-SFHVURJKSA-N 311.425 4.502 0 40 DJAB CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 4081603 RJKFOVLPORLFTN-LDIYZUBKSA-N 314.469 4.724 0 40 DJAB biogenic,in-vitro CCc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1 5131022 DWZGIFLQIXBUNU-RVDMUPIBSA-N 323.417 4.874 0 40 DJAB CC(C)c1ccc(C(=O)CSc2nc3ccccc3o2)cc1 5628982 VARVLWMTOPQVED-UHFFFAOYSA-N 311.406 4.926 0 40 DJAB O=C(Nc1cccc(Cl)c1N1CCCCC1)c1cccs1 6045127 WNIKGFYTYNXHQQ-UHFFFAOYSA-N 320.845 4.644 0 40 DJAB Cc1c(C(=O)N[C@@H](C)c2cccs2)oc2c(Cl)cccc12 6851858 LVGQBQJKXIRKOB-JTQLQIEISA-N 319.813 4.947 0 40 DJAB O=C(NC1CCCCCCC1)c1ccccc1SC(F)F 14201973 CLYIZOQYJRNPGY-UHFFFAOYSA-N 313.413 4.844 0 40 DJAB Cc1cc(C)c2nc(NC(=O)c3ccc(C)s3)sc2c1 14861798 FZTGLORGTFZNHR-UHFFFAOYSA-N 302.424 4.535 0 40 DJAB Clc1ccc(COc2cccc(CNC3CCCC3)c2)cc1 22074245 DECLIXNWGNTBSL-UHFFFAOYSA-N 315.844 4.951 0 40 DJAB CC(C)Oc1ccccc1NC(=O)c1ccc(Cl)cc1F 32285995 AYGLRVWDFAQBHZ-UHFFFAOYSA-N 307.752 4.519 0 40 DJAB Nc1cccc(Nc2ccnc3ccc(C(F)(F)F)cc23)c1 64875375 CGRSMAQREHWQFW-UHFFFAOYSA-N 303.287 4.579 0 40 DJAB CC(C)c1noc([C@@H](C)N[C@@H](c2ccc(F)cc2)C2CCC2)n1 69777944 PJHYLFLDDYVHLN-MLGOLLRUSA-N 317.408 4.524 0 40 DJAB Cc1nc(CN(Cc2ccccc2)[C@@H](C)C2CC2)sc1C 78970982 ADRNMTBUNODNOL-AWEZNQCLSA-N 300.471 4.561 0 40 DJAB CCCCOc1ccc(C(=O)c2ccnc3ccccc23)cc1 83330131 UGQCSMASXCUSRE-UHFFFAOYSA-N 305.377 4.645 0 40 DJAB Cc1noc([C@H](C)S[C@H](C)c2ncc(-c3ccccc3)o2)n1 95414550 CQPQOAJHLDSHLT-MNOVXSKESA-N 315.398 4.588 0 40 DJAB Cc1noc2c1[C@H](c1ccc(O)cc1)C1=C(O)CC(C)(C)CC1=N2 102733915 MUOCVRZBAUZBPO-INIZCTEOSA-N 324.380 4.539 0 40 DJAB CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@@H]2c2ccccc2C)C1(C)C 108065477 XOQTVXHPOFSNEY-QRVBRYPASA-N 311.469 4.897 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)NC2CCCCCCC2)cc1 222889329 MBICKONJDJTNEE-LJQANCHMSA-N 317.473 4.636 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2F)c(C)c1 225615401 SVVMMYUEGZPRJD-LBPRGKRZSA-N 305.780 4.587 0 40 DJAB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@H](C)CC)cc1 225698067 DXHRPLPAKLSWQQ-DNVCBOLYSA-N 321.461 4.788 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1conc1-c1ccccc1 225871259 MEWVPHXTBUHTEF-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB CCOc1ccc2c(C)c(-c3ccccc3Cl)c(=O)oc2c1 58099 AWWHFZJPKMTWLH-UHFFFAOYSA-N 314.768 4.821 0 40 DJAB biogenic CC(C)c1nc2sc3c(Cl)ncnc3c2c2c1CCCC2 506231 DCEOXJJAOQFSCX-UHFFFAOYSA-N 317.845 4.895 0 40 DJAB Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(C)c1 1268737 XDJXOHOXQKMYSV-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CC[C@@H](C)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1 6558974 OOAMWSBUCYKWTE-MRXNPFEDSA-N 311.425 4.834 0 40 DJAB O=C(Nc1ccccc1Cl)c1ccc(N2CCCCC2)cc1 7504908 PBFKDRWQFAUKDZ-UHFFFAOYSA-N 314.816 4.583 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)c1 8479838 HHABHWDESJJOLF-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Cc1nc2ccc(F)cc2c(O)c1CN(CC(C)C)CC(C)C 8717335 HCRMNRFFYQVLAG-UHFFFAOYSA-N 318.436 4.502 0 40 DJAB CCCNC(=O)[C@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 9184127 WLJDJQVURHOLPF-LLVKDONJSA-N 314.816 4.604 0 40 DJAB C[C@H]1CCC[C@@]2(CCc3cc4c5c(c(=O)oc4cc3O2)CCC5)C1 9341407 ODZKOGJLVWIJHF-YEJXKQKISA-N 324.420 4.556 0 40 DJAB Cc1[nH]c2ccc(C(=O)Nc3cccc4ncccc34)cc2c1C 12923778 ZJNCCPWQOLTFAK-UHFFFAOYSA-N 315.376 4.585 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C)c(Cl)c1 14022672 SGPNSJRQVYIWLH-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB O=C(Nc1cc(F)ccc1F)Nc1ccc(Cl)cc1Cl 19075114 GQCSJBKWLKGVRN-UHFFFAOYSA-N 317.122 4.916 0 40 DJAB CC(C)CCOc1ccc(NC[C@H](C)Oc2ccccc2)cc1 19738203 CLVAMRMKBGIDDA-KRWDZBQOSA-N 313.441 4.991 0 40 DJAB Cc1cccc(NC(=O)c2ccc(Oc3ccc(F)cc3)cc2)n1 28195071 QRLBMAMIUOBLHV-UHFFFAOYSA-N 322.339 4.574 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(F)c(F)c1 32754308 YKXZCDZECLPCQH-NSHDSACASA-N 315.319 4.544 0 40 DJAB CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc3nc(C)sc3c2)C1(C)C 32843312 PBNYLRCNQQWCEE-XJKSGUPXSA-N 314.454 4.782 0 40 DJAB COCc1ccccc1NC(=O)N1CCC[C@@H]1c1ccccc1C 48078664 PGOIXLQBGYLGTH-LJQANCHMSA-N 324.424 4.510 0 40 DJAB CCCCOC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1 68605466 KOFDXLSKOZCUPG-CQSZACIVSA-N 300.373 4.940 0 40 DJAB Cc1ncsc1[C@@H](C)N[C@@H]1CCC(C)(C)c2ccccc21 89516923 WWIMZWBKGWBTBC-CZUORRHYSA-N 300.471 4.915 0 40 DJAB Cc1ncc(CNc2ccccc2N(C)Cc2ccccc2)s1 95961835 WZRXYCWFCOAPMY-UHFFFAOYSA-N 323.465 4.700 0 40 DJAB C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)[C@@H]1C[C@H]2CC[C@H]1C2 108924854 GXCAMZXYEMWFRO-VVODWQQNSA-N 315.501 4.534 0 40 DJAB C[C@]12CC[C@]3(CS3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118918411 GXTQNPGSFWVXDC-CZPVDLIWSA-N 320.542 4.876 0 40 DJAB CCOc1cc(CNc2ccc(CC)cc2)cc(Cl)c1OC 195658710 DVMYANCAZVZWBJ-UHFFFAOYSA-N 319.832 4.922 0 40 DJAB COc1ccc(-c2nc3cc(C)ccc3o2)cc1Br 216795488 DJPKWUGMDVISGJ-UHFFFAOYSA-N 318.170 4.574 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NC(C)(C)CC(C)(C)C 224469922 NPCLUPHEPXBOQM-MRXNPFEDSA-N 319.489 4.792 0 40 DJAB CCc1ccc(NC(=S)N[C@@H](CC)c2ccccc2C)cc1 225756766 QCIDHWPBXCEFKT-SFHVURJKSA-N 312.482 4.995 0 40 DJAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2ccc(Cl)cc2)C1 250088 HQDQNRDTCIHVSE-RHSMWYFYSA-N 306.837 4.773 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1ccc(Br)cc1 361642 ZTXRTCZAUXHAAD-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB Cc1cc(C)cc(C(=O)Nc2ccc(Br)c(C)c2)c1 505731 ILXPEVCYCYYIQK-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Cc1ccc(C)c(NC(=O)c2cc(C)nc3ccc(F)cc23)c1 534820 PDSZGOJHEHHMLC-UHFFFAOYSA-N 308.356 4.551 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Br)c(C)c2)c(C)c1 557972 ZKAJZPGREKUORV-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Oc1ccc2ccccc2c1Cc1ccc(Br)cc1 587840 OENJHJZQDQMRKH-UHFFFAOYSA-N 313.194 4.899 0 40 DJAB Clc1ccc(-c2nnc(-c3ccc4ncccc4c3)o2)cc1 1390510 RNERFKNQMYVQII-UHFFFAOYSA-N 307.740 4.605 0 40 DJAB Cc1cccc2sc(NC(=O)c3cc4ccccc4o3)nc12 3558887 XGAIMXGOJNDQTC-UHFFFAOYSA-N 308.362 4.603 0 40 DJAB CS[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C 5751010 HKULWYSNQPZVSM-VPAKFMSCSA-N 302.483 4.980 0 40 DJAB CC(C)(C)c1ccccc1NC(=O)Cc1ccccc1Cl 6232422 AVOUGEISRXWPMH-UHFFFAOYSA-N 301.817 4.819 0 40 DJAB C[C@H](CC(=O)OCc1ncc(-c2ccccc2)o1)c1ccccc1 7989884 UHYDDHXHHYPOSY-OAHLLOKOSA-N 321.376 4.579 0 40 DJAB CC(C)c1ccc(CCC(=O)NC2CCCCCCC2)cc1 10371030 OFBSSMQAOIEQNF-UHFFFAOYSA-N 301.474 4.972 0 40 DJAB CC(C)=CCC/C(C)=C\CSc1nnc(-c2ccncc2)o1 12363892 HVHZXHBFJZQWKG-ZROIWOOFSA-N 315.442 4.916 0 40 DJAB Cc1cc(C)c(NC(=O)[C@@H]2Cc3ccc(C)cc3S2)c(C)c1 12619573 KIFFYPCMBJTKSI-KRWDZBQOSA-N 311.450 4.576 0 40 DJAB CC(=O)c1cccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)c1 20096541 PLWNUCVUCROHLT-UHFFFAOYSA-N 321.420 4.648 0 40 DJAB CCSc1ccccc1NC(=O)c1ccc(OC(C)C)cc1 20490391 PEUUDCJXPFCNRZ-UHFFFAOYSA-N 315.438 4.838 0 40 DJAB CC(C)=CC(=O)Nc1ccccc1SCc1ccsc1 22833499 SPCWYMJLQXYLTI-UHFFFAOYSA-N 303.452 4.945 0 40 DJAB O=C(Nc1ccccc1F)c1cc(-n2cccc2)ccc1Cl 32095417 WOXIPWADIXQKAS-UHFFFAOYSA-N 314.747 4.522 0 40 DJAB Clc1cccc(-c2nc(CSc3ccccn3)co2)c1 40071065 JFAHPMPLWGBISD-UHFFFAOYSA-N 302.786 4.682 0 40 DJAB Clc1cc(-c2nc(-c3ccccc3)no2)c2ccccc2n1 40478853 FJAYLMBLFXTTBC-UHFFFAOYSA-N 307.740 4.605 0 40 DJAB COc1ccc(NC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)cc1 47270997 WMVZISWOBKXGCI-OAHLLOKOSA-N 324.424 4.528 0 40 DJAB Cc1ccccc1C[S@@](=O)Cc1csc(C2CCCC2)n1 69819446 UGKVQXAXZWCVNV-NRFANRHFSA-N 319.495 4.558 0 40 DJAB Cc1cc(C)c(C(=O)c2cccc(Br)c2)cc1C 86494003 MJVPLUOQVGKITC-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1cccc(C)c1C 113970316 IRYRJMMRHUSNBA-GOSISDBHSA-N 311.425 4.716 0 40 DJAB Cc1cc(C(F)(F)F)nc(SCc2ccc(Cl)cc2)n1 409384860 FUTLZSQASVWCBP-UHFFFAOYSA-N 318.751 4.750 0 40 DJAB Cc1cc2cccc(C)c2nc1SCC(=O)Nc1ccccc1 420651 RBRYTQKWLNLYAB-UHFFFAOYSA-N 322.433 4.582 0 40 DJAB CCCOc1cc(OCCC)c2c(C)c(CCC)c(=O)oc2c1 2116458 JVOOXJKSONLQJT-UHFFFAOYSA-N 318.413 4.632 0 40 DJAB biogenic O=C(CSc1nc2ccccc2s1)c1ccc(F)c(F)c1 2619937 YDNBVKIZORQKHC-UHFFFAOYSA-N 321.373 4.550 0 40 DJAB Fc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1 5905884 USSFJBLITXZJNJ-UHFFFAOYSA-N 321.380 4.889 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)Nc1ccc(C)cc1 8382775 HFGXSGAAFHALNV-UHFFFAOYSA-N 305.377 4.799 0 40 DJAB COc1ccc(/C=C/C2=Nc3ccccc3C2(C)C)cc1OC 11667594 HFUQEVGAUVOLDS-ZRDIBKRKSA-N 307.393 4.781 0 40 DJAB COc1ccc2oc(C)c(C(=O)Nc3cccc(Cl)c3)c2c1 11866480 IWYJEHXNMIXVCT-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB biogenic CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C 13302315 MSWJSDLNPCSSNW-YSIASYRMSA-N 314.425 4.545 0 40 DJAB biogenic,in-vitro CC(/C=C1\SC(=O)N(c2ccccc2)C1=O)=C\c1ccccc1 13689228 BHIRNHKCSBPUQL-PZAFVPBJSA-N 321.401 4.874 0 40 DJAB CC(C)c1ccc(N2C(=O)[C@@H](C)S[C@H]2c2ccccc2)cc1 19927708 YKEKPSMUOZIKRH-KUHUBIRLSA-N 311.450 4.977 0 40 DJAB c1ccc(CCN[C@@H](Cc2ccccc2)c2ccccc2)cc1 31924074 KUMFECJUUBSOPA-QFIPXVFZSA-N 301.433 4.803 0 40 DJAB Cc1ccccc1[C@@H](C)NC(=O)c1[nH]c2ccccc2c1Cl 40144894 QQHSDKILZFRKHA-GFCCVEGCSA-N 312.800 4.621 0 40 DJAB CSc1ncc(-c2ccccc2)n1-c1ccc(Cl)cc1 44087453 WZKIKKYLYFYPAP-UHFFFAOYSA-N 300.814 4.915 0 40 DJAB Fc1ccc([C@H](NCc2ccnc(Cl)c2)C2CCC2)cc1 72273965 WEZQVQWDVLJGAZ-QGZVFWFLSA-N 304.796 4.505 0 40 DJAB O=C(N1CCCCC1)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 100970440 GRJCFVZPAQAKFW-HTAFUYNTSA-N 323.480 4.537 0 40 DJAB CCCC[C@H](C(=O)O)N1c2c(C)cccc2[C@@H](C)CC1(C)C 223224469 ILLBLMVFCCQQDK-GOEBONIOSA-N 303.446 4.731 0 40 DJAB CCN(C(=O)c1ccc(-c2ccc(C)cc2N)o1)c1ccccc1 226303886 YVHNGCFQGFVTNZ-UHFFFAOYSA-N 320.392 4.504 0 40 DJAB COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1Cl 579530 REGJAXXLPBUISV-RMKNXTFCSA-N 322.191 4.654 0 40 DJAB CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2120339 SFXPZLCQRZASKK-CZFMHFDVSA-N 316.485 4.515 0 40 DJAB biogenic COc1cccc(CSc2nc3ccc(Cl)cc3[nH]2)c1 5267630 ZNALDTLJPMFVEA-UHFFFAOYSA-N 304.802 4.517 0 40 DJAB CC(C)(C)NC(=S)Nc1ccc(Oc2ccccc2)cc1 6159250 VFTWKONAFORVLV-UHFFFAOYSA-N 300.427 4.564 0 40 DJAB Cc1ccc(Oc2ccc(NCc3ccc(C(=O)O)o3)cc2)cc1 8702223 HIDZQBJDGWAKBM-UHFFFAOYSA-N 323.348 4.691 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)c1 20110289 CLNVCSRXCHWNAQ-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB Cc1ccc(CNC(=O)CCc2ccc(Cl)cc2Cl)cc1 46569469 NOJDZTJJLQVVFV-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB O=C(Nc1cc(F)cc(F)c1)Nc1ccccc1C(F)(F)F 51354224 FRKWQZNHTXZVHQ-UHFFFAOYSA-N 316.229 4.628 0 40 DJAB c1ccc(CN2CCCC[C@@H]2c2ccc(NC3CCC3)nc2)cc1 72213864 WZQOYIJZSBKROL-HXUWFJFHSA-N 321.468 4.773 0 40 DJAB O=C(OCc1ccccc1)N1CCCC[C@H]1c1ccc(F)cc1 72221859 FQPDTJZLPAPAJV-SFHVURJKSA-N 313.372 4.690 0 40 DJAB Cc1ccc(-c2nnc([C@@H](C)Oc3ccccc3Cl)o2)cc1 72298450 KHBACVDDJOXOOY-GFCCVEGCSA-N 314.772 4.838 0 40 DJAB CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1OCC 106956552 LQWVKRKMRGEQIO-UHFFFAOYSA-N 323.795 4.889 0 40 DJAB Cc1cc(CNCC(C)C)c(C)n1Cc1ccccc1Cl 223664152 VKXDVFJHCQDXHQ-UHFFFAOYSA-N 304.865 4.552 0 40 DJAB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCO1 4023415 HKZWMSPWKAUXGZ-QHPZEKNNSA-N 316.485 4.757 0 40 DJAB biogenic O=C(Nc1ccccc1)Oc1ccc2oc3c(c2c1)CCCC3 6585853 WFSNBZLSSLLQGB-UHFFFAOYSA-N 307.349 4.923 0 40 DJAB CC(C)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 6598974 BDQLRXGZTILKSQ-ZVBGSRNCSA-N 307.319 4.670 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)c1cccc2ncccc12 11429130 WCDYWSFYKYTOMS-UHFFFAOYSA-N 304.393 4.919 0 40 DJAB O=C(CC1CCCC1)N[C@H]1CCSc2ccc(Cl)cc21 12898565 ZCTJMJSSVLOFTE-AWEZNQCLSA-N 309.862 4.573 0 40 DJAB Cc1cccc(NC(=O)c2cc(C3CC3)nc3ccccc23)c1C 12915508 OLPOYPYFXOGGGM-UHFFFAOYSA-N 316.404 4.981 0 40 DJAB CCc1cccc2sc(NC(=O)/C=C\c3ccccc3)nc12 22610529 XGSDBJXKSNVPTK-QXMHVHEDSA-N 308.406 4.511 0 40 DJAB CC(=O)c1cc(CCC(=O)Nc2cccc3ccccc23)oc1C 24281145 NOFTUDMKYHDXOL-UHFFFAOYSA-N 321.376 4.515 0 40 DJAB CCc1cc(C(=O)Nc2nnc(C(CC)CC)s2)sc1C 26561215 GDPSYMPJJAWQBT-UHFFFAOYSA-N 323.487 4.626 0 40 DJAB C[C@@H](NC(=O)c1cc(Cl)ccc1F)c1ccc(Cl)s1 40074610 IPTDBHKPDIMEFI-SSDOTTSWSA-N 318.200 4.685 0 40 DJAB CCCCCCNC(=O)c1ccc(-c2nc3ccccc3o2)cc1 72193650 MCXAETDJTVXKAO-UHFFFAOYSA-N 322.408 4.805 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c1 223565581 ZWDFVUYWLPMZKG-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)cc1 225698130 VLDQTOJYHDHQHH-LJQANCHMSA-N 321.461 4.645 0 40 DJAB O=C(O)c1ccc(CN(C2CCCCC2)C2CCCCC2)cc1 320123958 FFTRZFQFIJMITK-UHFFFAOYSA-N 315.457 4.852 0 40 DJAB COc1cccc(-c2coc3cc4oc(=O)c(C)c(C)c4cc23)c1 95353 CENLGJHOOPWDQN-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic O=C(O)Cc1ccccc1Sc1cc(Cl)ccc1Cl 347446 REZNOCCKGBQXSV-UHFFFAOYSA-N 313.205 4.772 0 40 DJAB Clc1c(-c2nnc(-c3ccncc3)o2)sc2ccccc12 421317 MYCGKKWUWSIYED-UHFFFAOYSA-N 313.769 4.667 0 40 DJAB CCCCOC(=O)c1ccc(OC(=O)[C@H](CC)CCCC)cc1 2065820 OMSNMLXXWQFTSM-OAHLLOKOSA-N 320.429 4.765 0 40 DJAB C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc(C(C)(C)C)cc1 6587677 DULPRVWMMKSRBA-NKMORCDDSA-N 324.468 4.586 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2ccc3c4c(cccc24)CC3)c1 10701128 SCXVJOSSHGDWRE-UHFFFAOYSA-N 315.416 4.736 0 40 DJAB Cc1ccccc1NC(=O)CNc1ccccc1-c1ccccc1 11618642 YKYGOKJHMGHBRU-UHFFFAOYSA-N 316.404 4.713 0 40 DJAB O=C(O)c1cccc(CSc2c(Cl)cccc2Cl)c1 11802747 GPSYUEXVDXMSEL-UHFFFAOYSA-N 313.205 4.984 0 40 DJAB Fc1cccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)c1 17053034 RORXJCPCRFABNG-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB CC(C)(C)c1ccc(-c2noc(-c3ccnc(Cl)c3)n2)cc1 22120437 QCRGVFYMAZPFIP-UHFFFAOYSA-N 313.788 4.750 0 40 DJAB O=C1NC2=C(CCC/C2=C/c2ccccc2)[C@@H](c2ccccc2)N1 32689273 NFRZKWYPMCUOCU-RBAUTDOXSA-N 316.404 4.562 0 40 DJAB Fc1ccc(NC(=S)Nc2ccc(F)cc2Cl)c(F)c1 47806728 PQEQWTXZIHIYQC-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB CCCCOC(=O)c1cc(N)c(NC2CCCCC2)c(Cl)c1 70462645 FDOHNBDCKKTQAS-UHFFFAOYSA-N 324.852 4.624 0 40 DJAB COc1ccc2c(ccn2-c2ccc(Br)cc2F)c1 95915739 IUHVYTVHKRKMPF-UHFFFAOYSA-N 320.161 4.541 0 40 DJAB COc1ccc2nc(Nc3ccc(F)c(Cl)c3)sc2c1 105686494 WQBSTBSIILUHLW-UHFFFAOYSA-N 308.765 4.841 0 40 DJAB CC(C)c1ccc(CCC(=O)NC(C)(C)Cc2ccccc2)cc1 224079521 KEUBCZWPEGDZGJ-UHFFFAOYSA-N 323.480 4.880 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1C 224424515 IVMIOHDUAAQCHQ-QZTJIDSGSA-N 319.489 4.712 0 40 DJAB CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OC(C)C)cc1 225702076 NLZUQCPWXWOZJO-IBGZPJMESA-N 321.461 4.788 0 40 DJAB CC(C)C[C@H](N)COc1ccccc1Oc1cccc(Cl)c1 257328066 XDZCWGXJBUIDBW-HNNXBMFYSA-N 319.832 4.885 0 40 DJAB CCOc1ccccc1C(=O)Oc1ccc(-c2ccccc2)cc1 1016986 NCQNCKIGFWVWDD-UHFFFAOYSA-N 318.372 4.972 0 40 DJAB CCOP(=O)(OCC)Oc1cc(C)c(SC)c(C)c1 1719938 HMEIBXJRUMDSCW-UHFFFAOYSA-N 304.348 4.585 0 40 DJAB O=c1cc(-c2ccco2)oc2ccc(OCc3ccccc3)cc12 1978207 UAKKWNGOJZPNAC-UHFFFAOYSA-N 318.328 4.632 0 40 DJAB Cc1ccc([C@H](C)NC(=O)Nc2ccc(Cl)cc2)cc1C 2759761 HWIPXDGLWRIAFX-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB Cc1cccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c1 3115134 VSTYOELRFUVEED-AQTBWJFISA-N 319.404 4.637 0 40 DJAB Cc1cccc(OCC(=O)Nc2c(C)cccc2C(C)C)c1C 5755920 DTQQTMHZLXHXAD-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB Cc1cnc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)s1 6559654 KPMVXOBIASYJIY-UHFFFAOYSA-N 320.845 4.555 0 40 DJAB O=C(Cc1ccccc1F)Nc1ccc(Oc2ccccc2)cc1 6839083 JEHZEFWVDQNYNZ-UHFFFAOYSA-N 321.351 4.799 0 40 DJAB CCOc1cccc(CNC(C)(C)C)c1OCc1ccccc1 7539389 GLZQGBQXPJDUDB-UHFFFAOYSA-N 313.441 4.552 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@@H](C)c2cc(C)ccc2C)c1 13931225 TVFQLLGAKJKTSF-INIZCTEOSA-N 312.482 4.968 0 40 DJAB Cc1cc(O[C@H](C)C(=O)Nc2c(C)cccc2C)ccc1Cl 15361036 YXJKNIOPOYQNSS-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3ccccc3C)no2)cc1C 27582464 VKEAEXRDZBMSRI-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB CCc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1 30870595 NZQUNEAJALUZAS-HNNXBMFYSA-N 311.425 4.778 0 40 DJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(F)c1 44884679 QMQSGQUZPSBQBS-GOSISDBHSA-N 323.367 4.775 0 40 DJAB FC(F)(F)c1ccnc(S[C@@H]2CCCc3ccccc32)n1 71907181 CIRYKFNYULTBSD-GFCCVEGCSA-N 310.344 4.665 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2cc(C)ccc2C)cc1 113969746 QSACGCZSMIPULO-LJQANCHMSA-N 311.425 4.662 0 40 DJAB C[Si](C)(C)c1ccc(-c2ccc(Br)cc2)cc1 196660441 OKDMLHQNALAUGX-UHFFFAOYSA-N 305.291 4.661 0 40 DJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C)c1 223671457 FOXCTZPMHNEFGL-FQEVSTJZSA-N 323.436 4.670 0 40 DJAB C[C@@H](SCc1ccccc1)C(=O)NC1CCCCCCC1 408564643 ZFLKXLIULSLXIA-OAHLLOKOSA-N 305.487 4.537 0 40 DJAB CC(=O)Oc1cc(C)cc2c1C1=C(CC[C@H](C)C1)C(C)(C)O2 644 AADNQNOXNWEYHS-NSHDSACASA-N 300.398 4.665 0 40 DJAB investigational CCc1cccc(C)c1NC(=O)c1ccc(Br)cc1 258584 LGHWSUCRAXUSOI-UHFFFAOYSA-N 318.214 4.572 0 40 DJAB CCCOc1ccccc1CCN1CCCC[C@@H]1c1cccnc1 2087513 CXMQRCPGLWUBHZ-HXUWFJFHSA-N 324.468 4.640 0 40 DJAB biogenic CCCCCCOc1ccc2c(C)c(CC)c(=O)oc2c1C 2180704 HJTYQKGGYDIVEH-UHFFFAOYSA-N 302.414 4.931 0 40 DJAB Cc1ccc(NC(=O)/C=C/c2c(F)cccc2Cl)c(C)c1 2737085 GUFCDVQAQWBZTK-VQHVLOKHSA-N 303.764 4.748 0 40 DJAB Cc1ccc(C)c(OC(=O)/C=C/c2ccccc2Cl)c1C 5860142 OQUCHJRBNWAKJP-ZHACJKMWSA-N 300.785 4.884 0 40 DJAB O=c1c2ccccc2nc(-c2ccccc2)n1C1CCCCC1 5948118 YMKLCRQYVCGKGR-UHFFFAOYSA-N 304.393 4.569 0 40 DJAB O=C(/C=C/c1ccccc1Cl)N[C@H]1CCCc2ccccc21 6232041 NQKFHGSHWJSCAJ-HHNLSAEISA-N 311.812 4.547 0 40 DJAB Cc1ccc(-c2nnc(SCc3ccc(F)cc3)o2)cc1C 6654214 RGHHFLGPTSUISG-UHFFFAOYSA-N 314.385 4.785 0 40 DJAB O=C(Nc1ccc(F)c(F)c1)c1cc(Cl)cc(Cl)c1 10491524 YUZSWKVDFXMSEB-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@H](C)Oc1ccc(C)cc1 15960637 DLAVELYXFGTLCW-HNNXBMFYSA-N 311.425 4.526 0 40 DJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(F)cc1 30868744 NHPTYCJOFQZAKI-LJQANCHMSA-N 323.367 4.775 0 40 DJAB O=C(Nc1cccc(OC2CCCC2)c1)c1ccc(Cl)s1 31205905 UQJHEGJDIFRECD-UHFFFAOYSA-N 321.829 4.975 0 40 DJAB FC(F)(F)c1cccc([C@@H](NCc2ccccc2)C2CC2)c1 95455547 ZETCAZPARRWQFE-KRWDZBQOSA-N 305.343 4.946 0 40 DJAB O=C(Nc1ccccc1F)N1CCC[C@@H]1/C=C/c1ccccc1 95468421 SAUQPNTUSIRASO-CJTWTEFWSA-N 310.372 4.535 0 40 DJAB C[C@@H]1Cc2ccccc2N1c1ccc(Br)cc1F 95915712 YEDLAKJNXAXDJP-SNVBAGLBSA-N 306.178 4.671 0 40 DJAB CC1(C)[C@H](c2ccccc2)[C@H]2CC(=O)[C@@H]3[C@@H]2[C@@]31c1ccccc1 101043597 YLKRVPJZJNTGFN-UTOHAZMKSA-N 302.417 4.583 0 40 DJAB COc1cc(CNc2ccccc2)ccc1OCc1ccccc1 106957352 CUAWQFUMMSZDAT-UHFFFAOYSA-N 319.404 4.886 0 40 DJAB CCCOc1c(Cl)cc(CNc2ccc(F)cc2)cc1OC 106992871 DKJJEMMOKVQBQD-UHFFFAOYSA-N 323.795 4.889 0 40 DJAB C[C@@H]1CCCN(Cc2ccc3oc(-c4ccccc4)nc3c2)C1 216788758 AAABQVYIKJVFDH-OAHLLOKOSA-N 306.409 4.727 0 40 DJAB COc1cc(C)c(C(=O)NC(C(C)C)C(C)C)cc1C(C)C 225657244 ICZPZAKWZJAOIG-UHFFFAOYSA-N 305.462 4.537 0 40 DJAB C1C[C@@H]2CC3(SCCS3)[C@H](C1)CC21SCCS1 160314 JRPFJSGYZHGFQT-GHMZBOCLSA-N 304.571 4.549 0 40 DJAB CC(C)(C)OC(=O)Nc1cc2ccc1CCc1ccc(cc1)CC2 343190 RGXWBAJHSKZVJO-UHFFFAOYSA-N 323.436 4.917 0 40 DJAB CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C 4026261 BEMDNVDKNPNGEB-JIEGHDRBSA-N 314.469 4.724 0 40 DJAB biogenic O=C(CSc1ccccc1)Nc1ccc2c3c(cccc13)CC2 5192233 HQPWPXZJTIPQBN-UHFFFAOYSA-N 319.429 4.669 0 40 DJAB COc1cc(NC(=O)Nc2cccc3ccccc23)cc(OC)c1 6453630 RCDDERPLBJSHKZ-UHFFFAOYSA-N 322.364 4.501 0 40 DJAB CCc1ccc(O[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1 8106344 FYAXAIGSXDBLGS-MRXNPFEDSA-N 311.425 4.580 0 40 DJAB C[C@@H](NC(=O)C(C)(C)c1ccccc1)c1ccc2ccccc2c1 12749745 JGQFKZDMRKZHJD-MRXNPFEDSA-N 317.432 4.995 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)N[C@@H](C)c1ccccc1 12762166 HEEJZMIDCPGTTI-HNNXBMFYSA-N 316.404 4.548 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1 20110991 QZTLVOSODGENLY-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB Cc1ccc(Nc2ncccc2C(=O)Nc2cccc(F)c2)cc1 22072187 FEQVOUWCPNCGRF-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB C[n+]1ccc2ccccc2c1S[C@@H]1CC[C@H]2C[C@@H]3C[C@@H]2[C@@H]1C3 103959993 PDZMIZHYGWJDIZ-ZAMIHWKFSA-N 310.486 4.581 0 40 DJAB CC[C@H](C)Oc1ccc2c(c1)c(CNC(C)C)c(C)n2CC 223770835 MWRYAYCMOJGOPG-AWEZNQCLSA-N 302.462 4.645 0 40 DJAB CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 253617520 SPKGPDRGORWGNP-IQDVQEQVSA-N 318.501 4.739 0 40 DJAB Oc1cc(Br)cc(-c2ccc(C(F)F)s2)c1 575628855 DMFXCRZARYPFKH-UHFFFAOYSA-N 305.143 4.821 0 40 DJAB CSc1cccc(NC(=S)Nc2cccc(SC)c2)c1 97939 UIVVQGMMAHRCJE-UHFFFAOYSA-N 320.508 4.939 0 40 DJAB CCOc1ccc(-c2cn(-c3ccc(F)cc3)c(=S)[nH]2)cc1 424434 WXFYJVOKXATCGU-UHFFFAOYSA-N 314.385 4.740 0 40 DJAB COc1ccc(C)cc1NC(=O)c1cc(Cl)ccc1Cl 577953 OCKQLMCIPXLLES-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB COc1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1 1402088 IKOBBLSTWMAKMH-UHFFFAOYSA-N 312.756 4.598 0 40 DJAB CCCCN(CCCC)C[C@@H](O)c1ccc(Cl)c(Cl)c1 2042966 LNBBLOQMJRYBSZ-MRXNPFEDSA-N 318.288 4.929 0 40 DJAB CCOc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2 4680941 PQTHABITRSVALM-UHFFFAOYSA-N 313.441 4.630 0 40 DJAB COc1ccc2nc(SCc3c(F)cccc3Cl)[nH]c2c1 6381742 FDRRTRIQKLHWLP-UHFFFAOYSA-N 322.792 4.656 0 40 DJAB CCN(C(=O)c1ccccc1)c1nc(-c2ccc(C)cc2)cs1 6826530 VTFMBHXTZJRCHY-UHFFFAOYSA-N 322.433 4.785 0 40 DJAB CC(C)(C)NCc1cc(Cl)ccc1OCc1ccccc1 6882531 GTADFWLZFTXOBP-UHFFFAOYSA-N 303.833 4.807 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2nc3cccc(C)c3s2)cc1 8306626 DIQXMPPMQJXZQW-ZHACJKMWSA-N 308.406 4.565 0 40 DJAB O=C(Cc1ccc2ccccc2c1)Nc1cccc2cccnc12 12777263 GKWRAIWHXFBABD-UHFFFAOYSA-N 312.372 4.569 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1Cl 13709755 HHNOSQDVKCYBMK-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](CC)Oc1ccc(C)cc1 14013559 DLUPUBQJFSYLIR-SFHVURJKSA-N 311.425 4.662 0 40 DJAB Clc1ccc(COc2ccc(CNC3CC3)cc2)c(Cl)c1 16401534 IZTMUJFCPFJZFH-UHFFFAOYSA-N 322.235 4.824 0 40 DJAB CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=C\C(=O)O 33840634 QDOSIDVGVRAXSE-ZNDGWUNISA-N 316.441 4.814 0 40 DJAB in-vitro Cc1ccc(Cl)cc1NC(=O)N1CC[C@H]2CCCC[C@H]2C1 40099243 BLQLESWEMSGFSV-KGLIPLIRSA-N 306.837 4.692 0 40 DJAB CCc1ccc(NC(=O)CSc2cccc3cccnc23)cc1 59434477 JGEPCOWADRDFDZ-UHFFFAOYSA-N 322.433 4.528 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(C)cc2F)cc1Cl 71760572 OEDUHOUMXQAHQC-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB Cc1nc(Sc2ccccc2)ccc1[C@@H](O)c1ccccc1 72224228 MICGYSQOAYMIMS-IBGZPJMESA-N 307.418 4.623 0 40 DJAB CCc1cc(OCc2ccccc2)c(F)cc1Br 584593110 RKSHRDUFWGVQSL-UHFFFAOYSA-N 309.178 4.730 0 40 DJAB Cc1cc(Nc2cccc(Cl)c2)nc(NCc2ccccc2)n1 73464 RBCZUNWZGJFAEC-UHFFFAOYSA-N 324.815 4.794 0 40 DJAB COc1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1 483126 OKDFWJZYYRZVHX-UHFFFAOYSA-N 315.457 4.803 0 40 DJAB Cc1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c(C)c1 505197 JVBQRDUHGUAKJC-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB Cc1c(C(=O)c2ccccc2)oc2ccc(Br)cc12 1384998 YJDPYIDFDKPFDU-UHFFFAOYSA-N 315.166 4.735 0 40 DJAB COCc1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1 2459661 QYFAQTOSYIMRRG-UHFFFAOYSA-N 308.425 4.529 0 40 DJAB CC[C@@H](O)c1nc2ccccc2n1Cc1cccc2ccccc12 4911223 QJUXWJWGFMFWMV-HXUWFJFHSA-N 316.404 4.681 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccccc12 5299942 FTAKFNFIZQPOPP-UHFFFAOYSA-N 319.286 4.831 0 40 DJAB CCCc1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)ccn1 5423108 CZAXZCYQBLBQPF-UHFFFAOYSA-N 324.405 4.553 0 40 DJAB CC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2)c1 6085640 WWIRMORMVNANOT-UHFFFAOYSA-N 315.372 4.809 0 40 DJAB Cc1cc(SCc2cn3cccc(C)c3n2)nc2ccccc12 6589888 VRADHXAGJAPRTJ-UHFFFAOYSA-N 319.433 4.792 0 40 DJAB Cc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1F 7990399 SHUISEKIAARZEP-UHFFFAOYSA-N 321.277 4.840 0 40 DJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2C)c1 8478432 SLTQKXVMKUNOPP-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1 8558809 SIQAKPWLMDUNCD-INIZCTEOSA-N 311.425 4.833 0 40 DJAB Cc1nc2c(C)cc(Cl)cc2c(O)c1CN1CCCCCC1 11990296 ZNIFLAXDQQSWOT-UHFFFAOYSA-N 318.848 4.587 0 40 DJAB CC(C)(C)c1ccccc1NC(=O)c1ccc2ccccc2n1 12776161 ZNXMNPGNVHFJBW-UHFFFAOYSA-N 304.393 4.785 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 13399905 FBMMXOLGRMTVQU-AHGXXGQGSA-N 316.485 4.803 0 40 DJAB biogenic Cc1cccc(CSCC(=O)Nc2ccccc2Cl)c1 15408468 CTILIYAPFDTLIV-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB Cc1cccc(Nc2ncccc2C(=O)Nc2ccc(F)cc2)c1 22053904 YKKPYPLIRPPYPA-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB CC[n+]1c(/C=C/c2ccc(N(C)C)s2)sc2ccccc21 27987881 KHFWXLQPFFRUEB-UHFFFAOYSA-N 315.487 4.507 0 40 DJAB CC(C)Cc1ccc([C@@H](C)c2n[nH]c(=S)n2C2CC2)cc1 28295964 OIOANPBLSGJLNJ-GFCCVEGCSA-N 301.459 4.626 0 40 DJAB Cc1cccc(Cl)c1NC(=S)Nc1cc(F)cc(F)c1 71761080 JSAKRDHOTUPLQL-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1cc(C)c(NC(=O)c2cc(-c3ccccc3)on2)c(C)c1 96652096 GHNFAPFZVATURJ-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Cc1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1C 102858065 KYBDTHXYWHZQGM-QAQJPARQSA-N 317.860 4.820 0 40 DJAB Cc1cc(-c2ccccc2)cc(C)c1I 141416107 DSTCZMJNWRLHMU-UHFFFAOYSA-N 308.162 4.575 0 40 DJAB O=C(C[C@H]1C=CCC1)Oc1ccccc1SC(F)(F)F 216083332 LDFKYPINCCGRMT-JTQLQIEISA-N 302.317 4.560 0 40 DJAB Cc1ccccc1CNC(=O)CCc1c(Cl)cccc1Cl 225346441 DALOALHWFPVVIT-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB Cc1cccc(CNC(=O)CCc2ccc(Cl)cc2Cl)c1 225373374 GDMHVTYCZQSTFT-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB CCCCOc1c(C)cc(NC(=O)[C@](C)(CCC)OC)cc1C 225613583 HFHXTXFYHYYZRI-IBGZPJMESA-N 321.461 4.626 0 40 DJAB CCC[C@@H]1[C@H](O)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 253488100 WYTPYNYFQAORGV-NCYKPQTJSA-N 309.453 4.582 0 40 DJAB CCCC[C@@H](CC)COc1cc(C=O)sc1Br 1776011060 VJMGHDAGOIUSEO-SNVBAGLBSA-N 319.264 4.918 0 40 DJAB Cc1ccc(SCC(=O)c2ccc(Br)cc2)cc1 172837 NCYSFQIOLXJNIY-UHFFFAOYSA-N 321.239 4.733 0 40 DJAB Cc1ccc(Nc2nnc(SCc3ccccc3)s2)cc1 1024053 CXQGNNOJUIDLSO-UHFFFAOYSA-N 313.451 4.882 0 40 DJAB CCCCc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)cc1 1904108 UMTBRNRFRDLCMQ-XNTDXEJSSA-N 309.409 4.690 0 40 DJAB CCC[C@@](O)(c1ccccc1)[C@H](c1ccccc1)[C@@H]1CCCCN1 4783483 QLDXQGFRJQKUFN-BHDDXSALSA-N 323.480 4.600 0 40 DJAB Cc1cc(C)cc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)c1 5724814 XACRPFCJICVYFA-KRWDZBQOSA-N 317.841 4.735 0 40 DJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)c1 8479834 HHABHWDESJJOLF-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1csc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)n1 9303290 IGNNWJOXMQCTKH-GOSISDBHSA-N 319.433 4.807 0 40 DJAB Cc1ccc(O[C@H](C)c2nc(-c3ccc(Cl)cc3)no2)cc1 13483826 QZBOWZWSUSJXHM-GFCCVEGCSA-N 314.772 4.838 0 40 DJAB Cc1ccc(CC(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)cc1 20044137 RKCDHPSEQVWACD-MRXNPFEDSA-N 309.453 4.712 0 40 DJAB Cc1cc(C)c2oc(-c3ccc(Br)cc3)nc2c1 22624048 GDNNTRKYXDXHFC-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB CCSc1ccccc1C(=O)N[C@H](C)c1cc(C)ccc1C 24962045 XXJUPPIBIYLOTO-OAHLLOKOSA-N 313.466 4.906 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 104070625 XOHNWTLQHFLLRA-SHWDYAMOSA-N 311.469 4.764 0 40 DJAB Cc1ccc(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c(C)c1 223000056 OEMIZPPXGKFBKU-QGZVFWFLSA-N 321.464 4.602 0 40 DJAB CCC[C@@](C)(OCC)C(=O)Nc1cc(C)c(OC(C)C)c(C)c1 225694561 GVTZXPIQFSYPAE-LJQANCHMSA-N 321.461 4.624 0 40 DJAB O=C1c2ccccc2N[C@H](c2ccccc2)N1c1ccc(F)cc1 313394 LHQQJZQFEXNWHF-IBGZPJMESA-N 318.351 4.597 0 40 DJAB Cc1cc(C)cc(NC(=O)COc2cc(C)ccc2C(C)C)c1 363311 ZIEJQCSTIWHJJV-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB CCOc1ccc2ccccc2c1/C=C1/C(=O)Nc2ccccc21 574887 LNJHSMIUCFAGER-QGOAFFKASA-N 315.372 4.731 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 2741467 SSELRKLORIZJEC-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CC(C)(c1ccccc1)c1ccc(OCC[C@H]2CCCCN2)cc1 3823704 XERNGIBISZXPNG-HXUWFJFHSA-N 323.480 4.924 0 40 DJAB CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1N 5139871 ONYJVUIBPVYRDL-UHFFFAOYSA-N 303.427 4.526 0 40 DJAB CCc1ccc(NC(=O)CSCc2ccccc2Cl)cc1 5464108 FWHYFCDHFDTYSB-UHFFFAOYSA-N 319.857 4.774 0 40 DJAB CCCCNCc1cccc(OCc2ccccc2Cl)c1 7261727 YSPQCUBKHQYRHE-UHFFFAOYSA-N 303.833 4.809 0 40 DJAB O=C(/C=C/c1cccc2ccccc12)Nc1ccc(F)cc1F 8382042 LQTAZGRNFQNQAX-DHZHZOJOSA-N 309.315 4.770 0 40 DJAB COc1ccccc1[C@H](CCNCc1ccco1)c1ccccc1 9575755 QIXFVPBWAOJSCK-LJQANCHMSA-N 321.420 4.600 0 40 DJAB CC(C)Oc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1 12137908 DOMHJKDBRYYUFE-UHFFFAOYSA-N 323.314 4.745 0 40 DJAB Cc1cc2cc(CNCc3cccs3)c(Cl)nc2cc1C 13534785 FEKACRRTAURXTB-UHFFFAOYSA-N 316.857 4.856 0 40 DJAB CC1(C)C[C@@H]2C[C@@](C)(CCN2C(=S)Nc2ccccc2)C1 13577125 AOLGVNWZKZYUSS-CRAIPNDOSA-N 302.487 4.674 0 40 DJAB CCC[C@H](C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1 15567189 OFHDNDCFYZLPFK-INIZCTEOSA-N 308.381 4.659 0 40 DJAB Cc1ccc(F)c(NC(=O)c2ccccc2Cc2ccccc2)c1 15965319 VJIPEHSOFQBWSD-UHFFFAOYSA-N 319.379 4.977 0 40 DJAB FC(F)(F)Oc1ccc(Nc2nc3ccccc3s2)cc1 20305692 KBNDMYFLSZJIOA-UHFFFAOYSA-N 310.300 4.939 0 40 DJAB Cc1sc(-c2ccccc2N)nc1-c1ccc(F)cc1F 32869547 AYNCIDPJGMIYEA-UHFFFAOYSA-N 302.349 4.646 0 40 DJAB Cc1cc(C)c2nc(-c3cc(Cl)cc(Cl)c3N)[nH]c2c1 70462801 HHFCBMIVQOECFU-UHFFFAOYSA-N 306.196 4.736 0 40 DJAB CC(C)(C)c1ccc(-c2cc(-c3cccs3)nc(N)n2)cc1 71978356 UYSBOYUSSIXJHY-UHFFFAOYSA-N 309.438 4.752 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](Sc1nc3ccccc3s1)C2=O 100928280 PBYUNFICKSTVJR-IXBGWNDUSA-N 317.479 4.782 0 40 DJAB CC(=O)c1cn(CCOc2ccc(Cl)cc2)c2ccccc12 108277586 HVOYSINGTYNXJD-UHFFFAOYSA-N 313.784 4.576 0 40 DJAB Cc1ccc(CCC(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1C 223250853 YGEOJHTYUKBVEB-QGZVFWFLSA-N 321.464 4.602 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)c2cc3ccccc3o2)cc1C 223476209 YTXWGOONQLZVAY-HNNXBMFYSA-N 307.393 4.849 0 40 DJAB CCCC(=O)Nc1ccc2nc(SCC(C)C)sc2c1 526759 ZHMJJIGKPODNCO-UHFFFAOYSA-N 308.472 4.783 0 40 DJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(Cl)c1 1393169 YXXWUHBUEMYPQM-UHFFFAOYSA-N 314.816 4.583 0 40 DJAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccs2)N3)C1 4545458 RUDKFVKXQDUUSY-OTYXRUKQSA-N 318.467 4.753 0 40 DJAB Brc1ccccc1NC1C2CC3CC(C2)CC1C3 4562186 CADMYCFHVMYNCK-UHFFFAOYSA-N 306.247 4.686 0 40 DJAB O=C1Nc2ccccc2S/C1=C\c1cccc(C(F)(F)F)c1 4772523 CPGYZWDTGDRKHK-ZROIWOOFSA-N 321.323 4.791 0 40 DJAB Cc1ccccc1COC(=O)CCCc1c[nH]c2ccccc12 5184641 WFGZSWWVPOUZBC-UHFFFAOYSA-N 307.393 4.542 0 40 DJAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C 8602558 ORNBQBCIOKFOEO-XLXGLBAESA-N 316.485 4.515 0 40 DJAB S=C(NCc1ccco1)Nc1ccccc1Oc1ccccc1 13812398 QDDFUSXZNZVUQX-UHFFFAOYSA-N 324.405 4.559 0 40 DJAB CCc1cccc(OCC(=O)Nc2ccc([C@@H](C)CC)cc2)c1 15316902 IVIDXSTVWSMIAP-HNNXBMFYSA-N 311.425 4.780 0 40 DJAB CCCCC(=O)N(C)[C@@H](c1ccccc1)c1c[nH]c2ccccc12 15670867 MFJUWLLYJQVNIF-NRFANRHFSA-N 320.436 4.906 0 40 DJAB Cc1nc2ccccc2nc1COc1ccc2ccccc2c1 16265416 MLXZHRGFSGTYLT-UHFFFAOYSA-N 300.361 4.670 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(C)c1C 20111310 GNSBVQKAJRMSEI-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nccc3N2)cc1 20616564 LXZABDZIFWMVDY-UONOGXRCSA-N 309.335 4.667 0 40 DJAB C(=C/c1ccccc1)\CSc1nnc2sc3ccccc3n12 22147178 NGXMSYMFBLJYTG-RMKNXTFCSA-N 323.446 4.750 0 40 DJAB Cc1nc(-c2ccc(NC(=O)c3ccc(Cl)s3)cc2)co1 29955099 YQJWUUXKOQDTLM-UHFFFAOYSA-N 318.785 4.617 0 40 DJAB Cc1cc(C)c(NC(=O)[C@@H](C)Oc2cccc(C)c2C)c(C)c1 31663481 CGDARRNFFIUBMN-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1csc2ccccc12 32859697 HRYVEFZCVJLYMS-UHFFFAOYSA-N 311.450 4.600 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)N1CCC[C@H]1c1ccsc1 48251662 TYRPAVILZZUXGA-SFHVURJKSA-N 324.449 4.526 0 40 DJAB O=C(c1c(Cl)cccc1Cl)c1ccnc2ccccc12 83308779 RLUXZEXHDJVFMQ-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB c1csc(-c2nc(CN[C@@H]3CCCc4sccc43)co2)c1 95420927 GZWIBDWOBPJRCK-CYBMUJFWSA-N 316.451 4.632 0 40 DJAB C1=C[C@@H]2[C@H](C1)[C@@H]1N=N[C@@H]2[C@H]2[C@H]1[C@H]1C[C@@H]2C[C@@H]1Sc1ccccc1 101167797 GRLFBTVITHDOBB-LVQIVQFUSA-N 322.477 4.828 0 40 DJAB Cc1cc(O[C@@H](C)C(=O)NC2CCCCCCC2)ccc1Cl 222847703 RQQFJJSFXMKYRJ-AWEZNQCLSA-N 323.864 4.645 0 40 DJAB Cc1ccc(C[C@@H](Oc2cccc3ccccc23)C(=O)O)cc1C 225034718 KXXMBOFTCRJTOG-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB O=C(Cc1ccccc1Cl)NC1(c2cccs2)CCCC1 390827900 LTWXOHLDMBERJU-UHFFFAOYSA-N 319.857 4.530 0 40 DJAB CC(C)c1ccccc1OC(=O)c1cccc(Br)c1 1681977 VKOJPLGZKQLVST-UHFFFAOYSA-N 319.198 4.792 0 40 DJAB O=C(CCC(O)(c1ccccc1)c1ccccc1)c1ccccc1 1709851 DJEFVVMOTRMCIG-UHFFFAOYSA-N 316.400 4.586 0 40 DJAB O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccccc1 2284779 YKXUVHMVQAWLHN-UVTDQMKNSA-N 315.781 4.581 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c1 5559863 KXIJIBZWSSOZRE-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccc(Cl)cc1 5579392 CDAHODDREZXBIE-UHFFFAOYSA-N 323.845 4.573 0 40 DJAB CCCCC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 6308488 JUEDEAUQWRIALD-UHFFFAOYSA-N 314.454 4.818 0 40 DJAB O=C(CCC(=O)c1ccc2ccccc2c1)NC1CCCCCC1 7955140 NTIRYPFCIRYZGT-UHFFFAOYSA-N 323.436 4.642 0 40 DJAB C[C@@H](Nc1nc(C(F)(F)F)nc2ccccc12)c1cccs1 7989568 UJQDJEZBFKQZTR-SECBINFHSA-N 323.343 4.883 0 40 DJAB O=c1oc2ccccc2cc1-c1csc(-c2ccccc2F)n1 12321768 DSMVYXDSZPSBCK-UHFFFAOYSA-N 323.348 4.723 0 40 DJAB C[C@H](N[C@H](C)c1ccc2ccccc2c1)C(=O)Nc1ccccc1 12877961 UVGMZSZZUWAPHC-CVEARBPZSA-N 318.420 4.518 0 40 DJAB CN(Cc1ccccc1)C(=O)c1ccccc1Nc1ccccc1 17334092 YQBDKSDLKDBETI-UHFFFAOYSA-N 316.404 4.702 0 40 DJAB CCC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1 23054965 XQARSWYUQJPNEA-SFHVURJKSA-N 322.452 4.809 0 40 DJAB Cc1noc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1 32624559 NTVABJFHXGIACF-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Cc1cc(N)cc(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 45889089 VGROBSAHCPOIOS-UHFFFAOYSA-N 316.404 4.805 0 40 DJAB Fc1cc(F)cc(NC(=S)Nc2cccc3c2CCCC3)c1 71760956 GUCXCNBXAQFQMR-UHFFFAOYSA-N 318.392 4.653 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2ccc(F)cc2[C@@H](C)CC1(C)C 223227341 DSFWSIBZQZZDPD-SUMWQHHRSA-N 321.436 4.650 0 40 DJAB Cc1ccc(NC(=O)c2cc(Cl)cc3cccnc23)cc1C 515435614 OTEMQDKBSLUOOH-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB O=C(O)CCCCCCC(=O)c1ccc(-c2ccccc2)cc1 2243653 XEAUYOHVVTUVTR-UHFFFAOYSA-N 310.393 4.962 0 40 DJAB Cc1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1 4139501 RJZWRNKQEIFWNX-UHFFFAOYSA-N 301.440 4.935 0 40 DJAB O=C(NC1CCCCCC1)c1cccc(OCc2ccccc2)c1 5966078 JSXUZYSNUCLHMP-UHFFFAOYSA-N 323.436 4.718 0 40 DJAB O=C(N[C@@H](c1ccccc1)c1ccco1)c1cc2ccccc2o1 7808834 FZRPCUPSHAXFTC-IBGZPJMESA-N 317.344 4.545 0 40 DJAB CCOc1ccccc1NC(=O)Cc1coc2ccc(CC)cc12 9430799 AFXOOZDVQXZYNF-UHFFFAOYSA-N 323.392 4.575 0 40 DJAB CC(C)c1ccc(CCC(=O)Nc2c(F)cccc2F)cc1 10328925 TWEBNZUILGTRRM-UHFFFAOYSA-N 303.352 4.660 0 40 DJAB Clc1ccc2nc(COc3cccc4ccccc34)cn2c1 14738424 NIQAPGSUFKPAFM-UHFFFAOYSA-N 308.768 4.720 0 40 DJAB Clc1ccc(SCCNCc2cccc3[nH]ccc23)cc1 15423509 HWNMPJFYBDDQKE-UHFFFAOYSA-N 316.857 4.703 0 40 DJAB Cc1ccc(SCC(=O)N[C@@H](C)c2cc(C)ccc2C)cc1 15693217 NJFRKUOOBNGXFY-INIZCTEOSA-N 313.466 4.581 0 40 DJAB CC[C@@H](N[C@H](C)c1ccccn1)c1ccc(Br)cc1 20123532 VTSQYDHJNYQZNQ-IUODEOHRSA-N 319.246 4.646 0 40 DJAB c1ccc(C[C@@H]2CCCN2Cc2coc(-c3ccccc3)n2)cc1 48333472 RRUCEMRMNHUFEA-FQEVSTJZSA-N 318.420 4.549 0 40 DJAB CC(C)c1ccc(-c2csc(-c3cccc(C(N)=O)c3)n2)cc1 59018061 PLHIQASMZNXGLK-UHFFFAOYSA-N 322.433 4.699 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccc(OC(C)C)cc2)cc1C 59351105 URIQSQZKUIGYMD-INIZCTEOSA-N 311.425 4.582 0 40 DJAB C[C@]12C[C@@H]3S[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 66348254 UPLPHRJJTCUQAY-GFMVVGOFSA-N 320.542 4.874 0 40 DJAB in-vitro Cc1cc(SC2CCCCC2)ncc1[C@H](N)c1ccccc1 72223846 HIYDKFIOIIQOIO-LJQANCHMSA-N 312.482 4.863 0 40 DJAB CCSCCCN1CCc2sccc2[C@@H]1c1cccs1 72304827 UDOQKNZPZVKGIN-MRXNPFEDSA-N 323.552 4.900 0 40 DJAB CN(C(=O)/C(=C/c1ccco1)c1ccccc1)C1CCCCC1 216346861 DUCPEEHAJQTCKY-XDJHFCHBSA-N 309.409 4.611 0 40 DJAB CC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)c1ccc(C)cc1 223964890 FKFBWHFBHBYAMZ-MRXNPFEDSA-N 317.816 4.538 0 40 DJAB CC[C@H](NC(=S)Nc1c(F)cccc1F)c1ccc(C)cc1 225484073 LHRNQBVDTKRJMS-HNNXBMFYSA-N 320.408 4.711 0 40 DJAB CCC(=S)n1nc(Nc2ccccc2)cc1Nc1ccccc1 575443098 OOIYUWHUWRIVSN-UHFFFAOYSA-N 322.437 4.956 0 40 DJAB Oc1ccc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O 1700181 IYRGELGEXONOMJ-UHFFFAOYSA-N 303.572 4.649 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 3615133 XFNQMNWLOWBJSU-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](C)C(=O)c1ccccc1 3846412 ZOYYIVKKDFCYRI-MXSMSXNCSA-N 316.441 4.509 0 40 DJAB OC1=N[C@@H](/C=C/c2ccco2)Nc2scc(-c3ccccc3)c21 4571805 NISUDNZJUSBUBB-XVJNWHFHSA-N 322.389 4.778 0 40 DJAB C[C@H]1CCC[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1C 6199845 WSGSZFKVDXORQE-WDMOLILDSA-N 314.351 4.652 0 40 DJAB CSc1ccccc1NC(=O)c1cc(F)c(F)cc1Cl 6638603 KVSTYFRTGZZZBN-UHFFFAOYSA-N 313.756 4.592 0 40 DJAB Cc1ccc([C@@H](Nc2ccncc2)C(Cl)(Cl)Cl)cc1 6788544 UZTUVINGZJOIJF-CYBMUJFWSA-N 315.631 4.913 0 40 DJAB CC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1 7608356 WYENDKTZCQISGJ-UHFFFAOYSA-N 315.372 4.809 0 40 DJAB Cc1ccc(C(=O)CN(C2=NCCCCC2)c2ccccc2)cc1 8411448 IYFZMLDTQIYUJF-UHFFFAOYSA-N 320.436 4.657 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 8495467 ZJNMHRJSBYVOEJ-HNNXBMFYSA-N 324.207 4.790 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)N2CCc3ccccc3C2)cc1 10327388 FVTBUUNZLOUJME-UHFFFAOYSA-N 321.464 4.502 0 40 DJAB C[C@@]1(C(=O)Nc2cccc(Cl)c2Cl)CC1(Cl)Cl 22189761 TWTYJNGSMSFUSZ-JTQLQIEISA-N 313.011 4.516 0 40 DJAB O=C(CCC1CCCC1)N(Cc1ccc2cc[nH]c2c1)C1CC1 32103536 NVUHQRPHVCTDAZ-UHFFFAOYSA-N 310.441 4.629 0 40 DJAB Cc1cc(OCC[C@H]2CCCCN2)c(Cl)c(C)c1Cl 42773714 TVVYRRSMFJGQSA-GFCCVEGCSA-N 302.245 4.521 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1Cl 44949204 MIIRQEPCTULSIT-OAHLLOKOSA-N 324.207 4.790 0 40 DJAB Nc1c(Cl)cc(-c2nc3ccc(F)cc3s2)cc1Cl 45920122 YLZODBALOSGNGI-UHFFFAOYSA-N 313.184 4.991 0 40 DJAB Cc1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1F 51354246 MLDHCBSIFSRBLJ-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc(C)c(F)c2)c1 199713895 GFINKVBRUMOBMC-UHFFFAOYSA-N 316.376 4.911 0 40 DJAB O=C(CCSc1ccc(Cl)cc1)NCC1CCCCC1 223418923 JPNITLYKSRLSFQ-UHFFFAOYSA-N 311.878 4.519 0 40 DJAB CC(C)Oc1cccc(NC(=O)C2(c3ccccc3)CCCC2)c1 225643502 CDTKFEKRWROBRW-UHFFFAOYSA-N 323.436 4.924 0 40 DJAB CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC(=O)[C@@H]12 257346088 QOCYJGQGABYJGC-CIQBRYLBSA-N 316.485 4.803 0 40 DJAB C[C@H](NC(=O)CSc1cccc2ccccc12)c1ccccc1 409172399 HGFZYSDCTLWBPF-HNNXBMFYSA-N 321.445 4.809 0 40 DJAB CCCC[C@@H](CC)C(=O)c1ccc(Br)c(F)c1 575362299 SQAVVUMEUIAHAN-SNVBAGLBSA-N 301.199 4.987 0 40 DJAB CCc1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc2c1=O 685938385 KZASYYKBOBXPDG-UHFFFAOYSA-N 317.310 4.776 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(F)cc1 146469 OKQQVABQAXPORN-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@@H]1CCCc2ccccc21 377921 QXIAURIMWUEPND-MRXNPFEDSA-N 301.773 4.966 0 40 DJAB Cc1cccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c1 411437 ISBAEOKMHXEFRV-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB COc1ccc(-c2c/c(=N\CC(C)C)c3cc(C)ccc3o2)cc1 1780689 PGADKGWUQRVZBZ-ZBJSNUHESA-N 321.420 4.974 0 40 DJAB C[C@H]1C[P@](=O)(Cc2ccccc2)[C@@](C)(c2ccccc2)C1=O 5340510 ODFHIHCGDQZOIZ-OHEPNIRZSA-N 312.349 4.684 0 40 DJAB Clc1ccccc1CSc1nnc(Cc2ccccc2)o1 5774021 NPAODSPUIFPECF-UHFFFAOYSA-N 316.813 4.606 0 40 DJAB Cc1cc(C)nc(SC(c2ccccc2)c2ccccc2)n1 5961080 QUXHYLMFOALDDW-UHFFFAOYSA-N 306.434 4.975 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c1 9668444 PJRHVWNJLQUGTK-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB CCOc1c(Cl)cc(CNC2CCCCC2)cc1Cl 10435751 UEFPYVDBOUAXMM-UHFFFAOYSA-N 302.245 4.814 0 40 DJAB C[C@@H](NC(=O)CSC1CCCC1)c1ccc2ccccc2c1 11445028 SABODDPGMHJDIJ-CQSZACIVSA-N 313.466 4.693 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1 20485682 LGZOYTRQNWSAJO-OAHLLOKOSA-N 305.830 4.849 0 40 DJAB Fc1ccc([C@@H]2CCCN2Cc2cccc3cccnc23)cc1 25445932 JEHNRMRTBJDQCK-IBGZPJMESA-N 306.384 4.711 0 40 DJAB Clc1ccc2oc(Cc3ccc(Br)cc3)nc2c1 28814947 UUCVQIQOMQYYQD-UHFFFAOYSA-N 322.589 4.835 0 40 DJAB COc1cccc(NC(=O)CSc2cccc3ccccc23)c1 32697828 AJPBWRSZQHFZQX-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB Cc1cc2cc(NC(=O)/C=C/c3ccc([C@@H]4C[C@@H]4C)o3)ccc2[nH]1 40081330 SSHCAGAIFOHMOQ-NEEUSBFLSA-N 320.392 4.845 0 40 DJAB CC/C=C(\C)C(=O)Nc1cccc(NC(=O)c2ccccc2)c1C 55803743 UBZKQKJELWKQTM-NTEUORMPSA-N 322.408 4.542 0 40 DJAB Cc1ccccc1-n1nc(C(=O)O)cc1-c1ccc(C(C)C)cc1 59472447 VIANYWCSQSVOCX-UHFFFAOYSA-N 320.392 4.669 0 40 DJAB Cc1c(F)cccc1NC(=S)Nc1cccc(Cl)c1C 71326033 SXSVGGDONPGVLO-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB C[C@H](c1ccc(F)cc1)[S@@](=O)CCc1ccccc1Cl 83079972 OGRLYZAUHWZPIH-MPBGBICISA-N 310.821 4.532 0 40 DJAB Oc1nc2c(s1)[C@H](c1ccccc1)[C@H]1[C@@H]3CC[C@H](C3)[C@H]1S2 100623326 KPJXVODWPNPRQB-DHGKCCLASA-N 315.463 4.501 0 40 DJAB CC[C@@H](NC(=O)c1ccc(OC)c(C)c1)c1ccc(C)c(C)c1 222739399 UTEZKUJFQVGVEG-GOSISDBHSA-N 311.425 4.502 0 40 DJAB CC[C@@H](C(=O)c1ccccc1OC(F)(F)F)c1ccccc1 317813753 UBHDFCIYSXDCNI-CYBMUJFWSA-N 308.299 4.962 0 40 DJAB CCOc1ccccc1NC(=O)c1oc2ccc(F)cc2c1C 387719 CETIFYGUXBNHMD-UHFFFAOYSA-N 313.328 4.531 0 40 DJAB Cc1ccc2nc(-c3cccs3)c(NCc3ccco3)n2c1 413711 HVJMZYCCCQYATN-UHFFFAOYSA-N 309.394 4.576 0 40 DJAB CN(C)CCSc1cc(-c2ccccc2)c2ccccc2n1 1613046 LAZZHULLLYZHHU-UHFFFAOYSA-N 308.450 4.556 0 40 DJAB COc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1 7007487 KIFFOQKXQFIAJB-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB Cc1cc(-c2csc(Nc3ccccn3)n2)c(C)n1C1CC1 12528402 GGQPLSSULXZVRC-UHFFFAOYSA-N 310.426 4.702 0 40 DJAB C/C=C/C=C/C(=O)N[C@H](c1ccccc1)c1cc2ccccc2o1 12937868 OFFUELTYCCHPEL-ZICZJJLLSA-N 317.388 4.771 0 40 DJAB CCCCC(=O)N(C)[C@H](c1ccccc1)c1c[nH]c2ccccc12 15670868 MFJUWLLYJQVNIF-OAQYLSRUSA-N 320.436 4.906 0 40 DJAB C[C@@H](O)c1cccc(NC(=O)Nc2cccc3ccccc23)c1 16576706 IQPICNFBJSOMMH-CYBMUJFWSA-N 306.365 4.537 0 40 DJAB O=Cc1ccccc1Oc1ccc(Cl)cc1Br 20079655 CHXUQKAAEROIFQ-UHFFFAOYSA-N 311.562 4.707 0 40 DJAB CC[C@H](c1ccc(F)cc1)S(=O)(=O)Cc1cc(C)ccc1C 97002457 NZIUXPARHRWUNZ-GOSISDBHSA-N 320.429 4.509 0 40 DJAB CSc1ccc([C@H](C)N[C@@H](C)c2nc(C)cs2)cc1F 97016765 FHHNUGDBDYYKOR-QWRGUYRKSA-N 310.463 4.724 0 40 DJAB CCC[C@@H](C(=O)OC)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C 223219783 CAQOCEVTPFDFGR-RDJZCZTQSA-N 317.473 4.737 0 40 DJAB CC[C@@H](NC(=S)Nc1c(F)cccc1F)c1ccc(C)cc1 225484039 LHRNQBVDTKRJMS-OAHLLOKOSA-N 320.408 4.711 0 40 DJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1 505796 VBOODSAYBARSQV-CQSZACIVSA-N 311.425 4.834 0 40 DJAB Cc1ccccc1OCCn1cc(C(=O)C2CC2)c2ccccc21 578883 ATYBREKRLJVNEY-UHFFFAOYSA-N 319.404 4.621 0 40 DJAB Cc1cc2nc(CC(C(F)(F)F)C(F)(F)F)oc2cc1C 1639252 JCOWKOLVSDNUKY-UHFFFAOYSA-N 311.225 4.728 0 40 DJAB CCCC[C@@H](CC)CO[C@H](C)OCc1ccc2c(c1)OCO2 1711307 SCXQTUPOFXQZOO-LSDHHAIUSA-N 308.418 4.511 0 40 DJAB CCOCc1c(C(=O)Nc2ccc(C)cc2)oc2ccccc12 3547214 UEMZCNHPJGNHIZ-UHFFFAOYSA-N 309.365 4.530 0 40 DJAB C/C=C/C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C 4598779 CHOIAKHIWWDUGT-WSMGMJLXSA-N 306.409 4.541 0 40 DJAB Cc1ccc(CN2C(=O)S/C(=C/c3ccccc3C)C2=O)cc1 4649423 WACKEHFXEFWXQY-GZTJUZNOSA-N 323.417 4.540 0 40 DJAB CSc1ccccc1NC(=O)Nc1cn(C)c2ccccc12 5265805 ULQSRUBVMZHZPC-UHFFFAOYSA-N 311.410 4.544 0 40 DJAB C[C@H](Nc1nc(C(F)(F)F)nc2ccccc12)c1cccs1 7989567 UJQDJEZBFKQZTR-VIFPVBQESA-N 323.343 4.883 0 40 DJAB COc1ccc(-c2nc3cc(C)cc(Br)c3o2)cc1 40542327 GBEMAOBPOCDHPR-UHFFFAOYSA-N 318.170 4.574 0 40 DJAB CCC(C)(C)NC(=O)c1sc(-c2ccccc2Cl)nc1C 64866659 AGAYKLRDEXRHBF-UHFFFAOYSA-N 322.861 4.690 0 40 DJAB O=C(c1c(F)cccc1Cl)N1CCC(c2cccs2)CC1 75157032 IAQCWLSWCLJKBU-UHFFFAOYSA-N 323.820 4.560 0 40 DJAB Fc1ccccc1-c1nc2cc(CN3CCCCC3)ccc2o1 216789983 RTWBTVVZJHNGHT-UHFFFAOYSA-N 310.372 4.620 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2cc(C)ccc2[C@@H](C)CC1(C)C 223226776 ZPGDAUOVHHVTQG-DOTOQJQBSA-N 317.473 4.819 0 40 DJAB O=C(c1ccc(Cl)cc1)N1CCS/C1=C/c1cccs1 225233705 RUSBFNDJEWMVCI-GXDHUFHOSA-N 321.854 4.589 0 40 DJAB CC(C)C(NC(=O)CCc1ccc(Cl)c(Cl)c1)C(C)C 225324250 VEDXXSPMEWZBFG-UHFFFAOYSA-N 316.272 4.723 0 40 DJAB CCNc1ccc2oc(-c3ccccc3Br)nc2c1 226283452 QNKYFLDGYKWSKT-UHFFFAOYSA-N 317.186 4.689 0 40 DJAB CCNc1ccc2oc(-c3ccc(Br)cc3)nc2c1 226283563 SYZBYEMTQXJXBZ-UHFFFAOYSA-N 317.186 4.689 0 40 DJAB CC(C)n1cc(Br)c(-c2ccc(Cl)s2)n1 248167712 PLQBIBCYIQKIEO-UHFFFAOYSA-N 305.628 4.608 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2ccc(C)cc2[C@H](C)CC1(C)C 260613204 DORUNDIXZYGZPK-PBHICJAKSA-N 303.446 4.731 0 40 DJAB Cc1ccc([C@H](C)Nc2cccc(C(=O)N3CCCCC3)c2)cc1 539734123 PIUQDLOWFSSLMF-KRWDZBQOSA-N 322.452 4.794 0 40 DJAB Cc1c([C@H]2[C@H](CCN)C2(C)C)c2ccc3ccccc3c2n1C 2450746 QURQMAIZWUYVAP-PKOBYXMFSA-N 306.453 4.728 0 40 DJAB CC(C)(C)c1ccccc1OCCCCNCc1ccco1 3247019 JARSUHAWZUSAKK-UHFFFAOYSA-N 301.430 4.526 0 40 DJAB COc1cccc2cc(-c3cc(=O)oc4cc(C)c(C)cc34)oc12 4062821 RCFFADUYOPJTJP-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic Cc1ccccc1CSc1nnc(-c2c[nH]c3ccccc23)o1 6028931 BDZCSXFZQSYKGB-UHFFFAOYSA-N 321.405 4.819 0 40 DJAB CC(=O)c1cccc(NC(=O)c2ccccc2SC(C)C)c1 8041370 ZQYLOABMAYFXSM-UHFFFAOYSA-N 313.422 4.642 0 40 DJAB COc1ccc([C@H](NC(=O)Nc2ccc(C)cc2)C(C)C)cc1 10383050 XBYKQFBBACJRFK-GOSISDBHSA-N 312.413 4.522 0 40 DJAB Fc1ccc(COc2cccc3ccc(N4CCCC4)nc23)cc1 17170691 UQWDEUAEWUQYBM-UHFFFAOYSA-N 322.383 4.553 0 40 DJAB O=C(Nc1nc(C2CC2)cs1)c1cc2c(F)cccc2s1 23135027 WLURROQEYTZFHI-UHFFFAOYSA-N 318.398 4.627 0 40 DJAB Cc1ccc(C(=O)c2ccc(Br)cc2)cc1Cl 43210091 QSGFYBWAGHTYHJ-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB OC1=NC(=S)S/C1=C\c1ccc(F)c(-c2cccs2)c1 48638660 MZMBBTLPQRJAOG-GHXNOFRVSA-N 321.423 4.883 0 40 DJAB Nc1nc(-c2cccc(Cl)c2)cc(-c2cccc(Cl)c2)n1 71977599 OVRMCOCVKNUETH-UHFFFAOYSA-N 316.191 4.700 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)OC[C@H]1C[C@H]2C=C[C@H]1C2 104165182 WTUAQHFNZBXNHN-GARJFASQSA-N 312.196 4.754 0 40 DJAB CCCCCC(=O)Nc1cccc(Cl)c1N1CCCCC1 108023116 FRENEMBZXQNPKO-UHFFFAOYSA-N 308.853 4.849 0 40 DJAB CCCNCc1c(C)n(C(C)C)c2ccc(OCCC)cc12 223767152 ICVPAVGCCCWZCN-UHFFFAOYSA-N 302.462 4.819 0 40 DJAB CCCOc1c(C)cc(NC(=O)[C@](C)(CC)OCCC)cc1C 225732292 MMBMRUKCFYHSEJ-IBGZPJMESA-N 321.461 4.626 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2c(C)cccc2[C@H](C)CC1(C)C 260622126 RGFZOZKYRDBXPT-WBVHZDCISA-N 317.473 4.819 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2cccc3ccccc23)cc1 364589 PGRDWFJTMKLKIB-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB COc1ccccc1/C=C/C(=O)Nc1c(C)cc(C)cc1Cl 1932492 RGTUYPWKFXUSKD-CMDGGOBGSA-N 315.800 4.617 0 40 DJAB CC(C)CNCc1cc(Cl)ccc1OCc1ccccc1 6883562 IFIRQJPTDQAZMW-UHFFFAOYSA-N 303.833 4.665 0 40 DJAB CCOc1ccccc1-c1nnc(SCC2CCCCC2)o1 8231560 WJGOSNDDMAJZML-UHFFFAOYSA-N 318.442 4.808 0 40 DJAB COc1cccc(-c2nc(-c3ccccc3)c(C)s2)c1OC 8343365 DEZOVTRVRHOJGP-UHFFFAOYSA-N 311.406 4.803 0 40 DJAB Cc1ccccc1CSc1nc(-c2ccccc2Cl)n[nH]1 9197915 AOQYOVLVWWTQIJ-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)c1ccc2c(c1)CCC2 12997118 UICGQJLSTHFAPI-UHFFFAOYSA-N 306.192 4.734 0 40 DJAB CSc1cccc(NC(=O)/C=C/c2ccc([C@@H]3C[C@H]3C)o2)c1 16233578 ABSGVVHPUAMMMI-JIAJSWDESA-N 313.422 4.777 0 40 DJAB CCCCCNC(=O)CSCc1ccc(Cl)c(Cl)c1 20048541 FJFBNDNVFMDFGQ-UHFFFAOYSA-N 320.285 4.533 0 40 DJAB C[C@@H](Sc1ccc(Cl)cc1)c1nc(-c2ccco2)no1 29738110 INKOEXUVIVSWLJ-SECBINFHSA-N 306.774 4.836 0 40 DJAB C(=C/c1ccccc1)\CSc1nccn1Cc1ccccc1 59474675 FFXWHNJBJVZXPG-KPKJPENVSA-N 306.434 4.737 0 40 DJAB CCCCN1CCCC[C@H]1c1cccnc1OCc1ccccc1 72212104 XDMGMICFXGTVOH-FQEVSTJZSA-N 324.468 4.988 0 40 DJAB COc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1O 76273884 VNNOURAXVLPBOX-UHFFFAOYSA-N 312.196 4.628 0 40 DJAB Cc1cccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)c1 95094779 AJVHUVADEIEVFH-UHFFFAOYSA-N 313.198 4.815 0 40 DJAB Cc1ccc(CNCc2cccc3cccnc23)c(OC(C)C)c1 95964925 APIMVZDHRRNLQZ-UHFFFAOYSA-N 320.436 4.620 0 40 DJAB S=C(Nc1ccc(OC2CCCC2)cc1)NC1CCCCC1 225279310 LZGIYKFKYPENGL-UHFFFAOYSA-N 318.486 4.627 0 40 DJAB CC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1C 225634508 DWGIJRCHTFHZQF-FQEVSTJZSA-N 307.437 4.755 0 40 DJAB Cc1csc2nc(SCc3ccccc3Cl)nc(O)c12 408597879 ZWXVNJGSLNGSHV-UHFFFAOYSA-N 322.842 4.651 0 40 DJAB Fc1ccc(Br)c(COCC2CCCCC2)c1 575356973 POAXVKYBTDZTSN-UHFFFAOYSA-N 301.199 4.685 0 40 DJAB Clc1cccc(Oc2ccccc2OCCN2CCCC2)c1 585265182 ICRHRZQGJKVVBW-UHFFFAOYSA-N 317.816 4.607 0 40 DJAB CC(C)n1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3 209828 HVOGQYHOPKUJJD-UHFFFAOYSA-N 324.449 4.585 0 40 DJAB O=C(c1c(Cl)cccc1Cl)N1CCCc2ccccc21 282857 CZCUGBSCLCYXDO-UHFFFAOYSA-N 306.192 4.586 0 40 DJAB O=C(Cc1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 483619 MBFCWOAWCYYSLD-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB Cn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21 1382146 VITHVMZMUZJYGR-UHFFFAOYSA-N 312.587 4.596 0 40 DJAB COc1cccc2cc([C@H](C)OC(=O)NC3CCCCC3)oc12 1406557 SRAGGRPZUCXXJF-LBPRGKRZSA-N 317.385 4.561 0 40 DJAB CCCCC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 1750909 FNGAZPIVYPRJPS-UHFFFAOYSA-N 308.834 4.516 0 40 DJAB CCCCN(CCCC)C(=O)/C=C/c1c(F)cccc1Cl 2752973 IMDVNEBWDXASAC-ZHACJKMWSA-N 311.828 4.921 0 40 DJAB Cc1ccc(-c2nc3ccccc3n2OCc2ccccc2)cc1 3052885 KSTXRPRMPYOCCI-UHFFFAOYSA-N 314.388 4.641 0 40 DJAB Cc1cc(C)c2nc(Cl)c(CNC3CCCCC3)cc2c1 5007954 OCUZSGBGXGKCHE-UHFFFAOYSA-N 302.849 4.927 0 40 DJAB O=C(Oc1ccc(/C=C/c2ccncc2)cc1)c1cccs1 11858463 CYRGOIJUTSRNPO-ONEGZZNKSA-N 307.374 4.533 0 40 DJAB CC(=O)Nc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1 12916385 IFSOVKFPHHCXLO-UHFFFAOYSA-N 312.369 4.575 0 40 DJAB O=C(Nc1ccc(F)cc1F)c1ccccc1Cc1ccccc1 15004500 AKWNYDJHNIPIRB-UHFFFAOYSA-N 323.342 4.808 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=O)c1cc(Cl)ccc1Cl 20836783 ZUTUXKBEPKOPAQ-SNVBAGLBSA-N 306.192 4.585 0 40 DJAB Fc1ccc(COc2ccccc2Br)c(Cl)c1 21048984 VJJNRQDUNNLQTO-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(-n2nc(-c3cccc(Cl)c3)nc2Cl)cc1 22125267 AWAASKVXQWJKBT-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc3ccccc3c2)cc1 24373126 ZWBJEPJAYLTMNZ-XDHOZWIPSA-N 312.372 4.694 0 40 DJAB Clc1cc(Cl)c2ccccc2c1OCC[C@H]1CCCNC1 42770309 BOHCIOLGUUVHRD-GFCCVEGCSA-N 324.251 4.915 0 40 DJAB CCSc1ncccc1[C@H]1CCCCN1Cc1ccccc1 72217208 VOVABVAOMSFENM-GOSISDBHSA-N 312.482 4.921 0 40 DJAB C[C@H](c1ccc(F)cc1)[S@@](=O)Cc1ccc(Cl)s1 78556145 AVUHAUFEYMAAFG-DYBLOJMWSA-N 302.823 4.551 0 40 DJAB O=C(COc1ccccc1)c1ccc(Oc2ccccc2)cc1 80815653 AJJGUEXVBBTSNN-UHFFFAOYSA-N 304.345 4.741 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(F)c1 95067897 XKKNPJHEGXHFQS-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB CCOC(=O)c1ccc(-c2ccc(Cl)cc2)nc1C(F)F 96529291 GEIWCHLRLUKPBO-UHFFFAOYSA-N 311.715 4.516 0 40 DJAB Cc1ccccc1[C@@H]1OC2=Nc3cc(Cl)ccc3NC2=C1O 103930729 UHBDJWCFXXISSV-INIZCTEOSA-N 312.756 4.645 0 40 DJAB C[C@H](Cc1csc2ccccc12)NC(=O)Nc1cccs1 575619393 DPDNAIIOJDZWCQ-LLVKDONJSA-N 316.451 4.716 0 40 DJAB CCc1cccc(C)c1NC(=O)COc1ccc(Cl)c(C)c1 128438 BJLATXVHXMTCKX-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB COc1cccc2cc(-c3cc(=O)oc4cc(C)ccc34)oc12 490589 QLOFPMSDFMMJNW-UHFFFAOYSA-N 306.317 4.523 0 40 DJAB biogenic CSc1nc2nc(-c3ccc(C4CCCCC4)cc3)ccn2n1 1384401 UABCQYYHVONHQV-UHFFFAOYSA-N 324.453 4.561 0 40 DJAB CC(=O)c1cn(CCCOc2ccccc2C)c2ccccc12 4682221 WLRNCCQDZJNMSK-UHFFFAOYSA-N 307.393 4.621 0 40 DJAB Cc1cc(/C=C2/C(=O)N(C)c3ccccc32)c(C)n1C1CCCC1 5957261 NEDWGDYQLZFVPR-CPNJWEJPSA-N 320.436 4.737 0 40 DJAB O=C(NCC1CCCCC1)Nc1ccc(Cl)cc1Cl 6925740 GQANOOXRTWSVQR-UHFFFAOYSA-N 301.217 4.695 0 40 DJAB C[C@H]1CCC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1C 6932621 LTPWBBFQFFWBHJ-IMSIIYSGSA-N 300.229 4.548 0 40 DJAB C[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccccc1 7038629 BJSNQVWNWGFMHH-ZDUSSCGKSA-N 309.340 4.577 0 40 DJAB CC(C)c1ccc(C(=O)N(C)c2nc3ccccc3s2)cc1 12812537 ALSNUSZOUYGYMZ-UHFFFAOYSA-N 310.422 4.696 0 40 DJAB C[C@@](O)(c1cccc(Cl)c1)[C@@H](c1ccccc1)c1ccccn1 13281543 SIQJKXNPTOTGHR-VQTJNVASSA-N 323.823 4.775 0 40 DJAB COc1ccc2cc([C@H](C)C(=O)Nc3cccc(F)c3)ccc2c1 15577504 JRMGKNZTUXCUBQ-ZDUSSCGKSA-N 323.367 4.730 0 40 DJAB CCCOc1ccccc1NC(=O)c1cc(C)nc2ccccc12 15998516 PYEYLSDHFNYTAS-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB CC(C)c1ccccc1O[C@H](C)C(=O)N1c2ccccc2C[C@H]1C 20493734 GLIJDLHUBRYZRW-HZPDHXFCSA-N 323.436 4.555 0 40 DJAB Cc1ccc(C(=O)N(C)[C@H](C)c2ccc(Cl)cc2Cl)cn1 31337091 ZKTBVOYQLGJNSM-LLVKDONJSA-N 323.223 4.530 0 40 DJAB Cc1ccc(/C=C(\Cl)c2nc(O)c3cccc(C)c3n2)cc1C 40139796 COOIUKJKQBQSGT-YBEGLDIGSA-N 324.811 4.998 0 40 DJAB CC(C)Oc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 72211926 LSVOUMGKWYJREO-LJQANCHMSA-N 310.441 4.596 0 40 DJAB Cc1cc([C@H](N)c2ccccc2)cnc1SC1CCCCC1 72222802 BNVTWKDERILEMB-GOSISDBHSA-N 312.482 4.863 0 40 DJAB Cc1cc(-c2ccccc2)c2c(n1)sc1c(Cl)ncnc12 73666136 IPWSVMREKAVPAN-UHFFFAOYSA-N 311.797 4.868 0 40 DJAB CCc1nc(CSCc2ccc3ccccc3n2)cs1 76325276 PAGUPTZHEWQNIO-UHFFFAOYSA-N 300.452 4.687 0 40 DJAB C/C(=C\C(=O)N(C)C(c1ccccc1)c1ccccc1)C1CC1 98055037 RBFKMKVZVKKGNL-FOCLMDBBSA-N 305.421 4.591 0 40 DJAB C[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc2c(c1)CCCC2 222901974 XCXWESYLPWTGOE-NRUITVPNSA-N 323.411 4.595 0 40 DJAB Cc1ccc(C)c(C[C@@H](Oc2ccc3ccccc3c2)C(=O)O)c1 225029276 OSNGYKLYKIYZOK-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1cccc(C)c1C 408588250 VGCMIENYCCYJRF-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB O=C(Nc1ccc(F)cc1)c1sc2ccccc2c1Cl 195506 YEBHCEPPCHOSFA-UHFFFAOYSA-N 305.761 4.946 0 40 DJAB CCN(CC)C(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12 497671 OFYDBUHSZGFDPZ-UHFFFAOYSA-N 323.392 4.590 0 40 DJAB O=C(N/C=C/c1ccccc1Cl)OCc1ccc(Cl)cc1 3105684 XLVLBFSUTNLGGS-MDZDMXLPSA-N 322.191 4.891 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccccc1C(F)(F)F 3334584 JWJHRNWOFOXHQA-MRXNPFEDSA-N 319.326 4.513 0 40 DJAB C[C@H]1C(=O)CC(C)(C)C=C[C@H]1[C@H]1C=CC(C)(C)CC(=O)[C@@H]1C 5029072 WFWJTQAQLKGABJ-FPCVCCKLSA-N 302.458 4.601 0 40 DJAB CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)cc1Cl 5978474 QPJZNFGJZYBNPX-LLVKDONJSA-N 302.245 4.940 0 40 DJAB Fc1c(F)c(F)c(/C=C/c2nc3ccccc3o2)c(F)c1F 23986972 POFPNMBFBFRCJN-AATRIKPKSA-N 311.209 4.694 0 40 DJAB CC(C)c1ccccc1[C@H](O)c1cccc(Br)c1 95730240 RTNAFLJOEMVJBQ-MRXNPFEDSA-N 305.215 4.654 0 40 DJAB Cc1cn(-c2cc(Br)ccc2F)c2ccccc12 95915656 BRSIADDMCJPNRI-UHFFFAOYSA-N 304.162 4.841 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2ccc(C)cc2[C@@H](C)CC1(C)C 223226852 USXLOKWFXRYCED-YJBOKZPZSA-N 317.473 4.819 0 40 DJAB CO[C@@H]1CC(=O)[C@]2(C)CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]12 257345713 GWAKYNSFMRTRCV-YAGVAZRSSA-N 304.474 4.613 0 40 DJAB CCOc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1 110330 PCQAZCQSJUPOBG-UHFFFAOYSA-N 300.741 4.512 0 40 DJAB biogenic S=c1nc(NCCc2ccccc2Cl)c2ccccc2[nH]1 425519 FBFXLGRMRJNUJO-UHFFFAOYSA-N 315.829 4.600 0 40 DJAB CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(C)c(C)c2)cc1 505797 VBOODSAYBARSQV-AWEZNQCLSA-N 311.425 4.834 0 40 DJAB c1ccc(CCSc2cccc[n+]2CCc2ccccc2)cc1 1668066 FEBYVUHCGBPVLO-UHFFFAOYSA-N 320.481 4.552 0 40 DJAB O=C(OCc1nc2ccccc2s1)c1ccc2ccccc2c1 3200453 IIRFTPBVDJPZHI-UHFFFAOYSA-N 319.385 4.807 0 40 DJAB Cc1csc(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)n1 5101569 JOODMLATVDUSFL-NSHDSACASA-N 316.451 4.605 0 40 DJAB CCc1ccccc1NC(=O)Cc1csc(-c2ccccc2)n1 5616229 MDZAMCKYLDAUKA-UHFFFAOYSA-N 322.433 4.554 0 40 DJAB O=C(CCSCc1cccc(F)c1)Nc1cccc(Cl)c1 12988354 FETVKPBRXZSLFO-UHFFFAOYSA-N 323.820 4.741 0 40 DJAB COc1cc(/C=C/c2nc3cc(Cl)ccc3s2)ccc1O 13013050 CCZZTSOKOFTZED-XVNBXDOJSA-N 317.797 4.834 0 40 DJAB Cc1ccc([C@@H](NC(=O)c2cccc(C)c2)c2ccccc2)cc1 20452295 PAMOKQYWLCZNIC-NRFANRHFSA-N 315.416 4.823 0 40 DJAB Cc1cccnc1NC(=O)c1ccc(-c2ccc(F)cc2)s1 21893491 WJAXNKZMDFLDEI-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB CSc1ccc(Nc2nc3ccccc3nc2Cl)cc1 28539887 FQTLXZSFDMDYRN-UHFFFAOYSA-N 301.802 4.749 0 40 DJAB CCc1ccc([C@H](C)NC(=O)C2CCC(n3cccc3)CC2)cc1 69377507 CBSCZFCLOYCHEH-DZIBYMRMSA-N 324.468 4.659 0 40 DJAB CCc1ccccc1NC(=S)Nc1cccc(SC)c1 71761270 RKBAMPYJMKAALG-UHFFFAOYSA-N 302.468 4.780 0 40 DJAB CCOc1cc(CNc2ccc(CC)cc2)cc(Cl)c1O 76275232 GNCGCONJKYNOHI-UHFFFAOYSA-N 305.805 4.619 0 40 DJAB CC[C@H](C)Oc1ccc(Br)c(O[C@H](C)CC)c1 95915465 XAZPDXPFVARZQE-WDEREUQCSA-N 301.224 4.804 0 40 DJAB O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)cc1Cl 254404438 AJTXFFXBPIABIW-GARJFASQSA-N 313.228 4.551 0 40 DJAB CC(C)Oc1ccccc1/C=C1\Sc2ccccc2NC1=O 409085670 FJCJBRQSLRFRRA-BOPFTXTBSA-N 311.406 4.559 0 40 DJAB C[C@H]1CCCCN(C(=O)c2ccccc2Cc2ccccc2)C1 1538852377 UJQICABJOJFRQJ-KRWDZBQOSA-N 307.437 4.540 0 40 DJAB COC(=O)c1ccc2nc(C)cc(Nc3cccc(C)c3C)c2c1 144066 BKYVOYNQHRGFHE-UHFFFAOYSA-N 320.392 4.690 0 40 DJAB Cc1ccc([C@@H]2SC(=O)N=C3C2=C(O)c2ccccc23)cc1C 531798 HLZKRMYEALGIAJ-SFHVURJKSA-N 321.401 4.983 0 40 DJAB Cc1cc(C)c2sc(NC(=O)/C=C/c3cccs3)nc2c1 4264327 ZSMLKOHMXKKVMK-AATRIKPKSA-N 314.435 4.627 0 40 DJAB COc1ccc2c3c(ccc2c1)[C@H]1CC[C@@H](OC(C)=O)[C@@]1(C)CC3 4811096 JCRFIZBVXKZZHN-NJYVYQBISA-N 324.420 4.610 0 40 DJAB Cc1ccc2sc(NC(=O)c3ccc(Cl)cc3)nc2c1C 6478551 CCRATGKRCPKOFP-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB COc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1 8287180 FRILEAPROPHZPJ-UHFFFAOYSA-N 321.376 4.527 0 40 DJAB biogenic C[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1F 12773995 VUERJZORFZTIAT-SECBINFHSA-N 312.171 4.624 0 40 DJAB CCc1ccc(NC(=O)[C@H](CC)Oc2cccc(C)c2C)cc1 20481615 RDQFCKJXPLCBBM-SFHVURJKSA-N 311.425 4.662 0 40 DJAB CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccccc1Cl 30752230 DPQNSKYNSSTEIL-ZDUSSCGKSA-N 317.816 4.869 0 40 DJAB CC1(C)C[C@@H](NCCC2(c3ccccc3)CCCCC2)CCO1 32094400 SJBWMHRBYVIQDU-IBGZPJMESA-N 315.501 4.826 0 40 DJAB Cc1ccc(NC(=O)Nc2cccc(OC(F)(F)F)c2)cc1C 51354175 YEBOIBVDHGHMPT-UHFFFAOYSA-N 324.302 4.846 0 40 DJAB C[C@H](N[C@H](C)c1ccccc1Oc1ccccc1)c1cnccn1 95421567 PZOJFRRUKHULCW-CVEARBPZSA-N 319.408 4.681 0 40 DJAB CCC(=O)Oc1ccccc1[C@H]1OC[C@H]2[C@H](C)C=C(C)[C@H]1[C@@H]2C 100641707 JIMCKQMOIJWJJV-XYDFKHORSA-N 314.425 4.538 0 40 DJAB Fc1cccc(CN2CC=C(c3nc4ccccc4s3)CC2)c1 216784565 QDMLJUCWSJWLSX-UHFFFAOYSA-N 324.424 4.725 0 40 DJAB Cc1ccccc1CNC(=S)Nc1ccc(C(F)(F)F)cc1 225309288 NXLSWZSPPOLIDL-UHFFFAOYSA-N 324.371 4.500 0 40 DJAB O=C(CCCCBr)c1cc(Cl)cc(Cl)c1 382672956 DJBGHXRFJWUDMD-UHFFFAOYSA-N 310.018 4.741 0 40 DJAB O=C(Oc1cccc2cccnc12)c1ccc(Cl)cc1Cl 293666 FQHMFUCMMWUVNI-UHFFFAOYSA-N 318.159 4.761 0 40 DJAB CC1(C)Cc2ccccc2-c2nnc(SCc3ccccc3)n21 420422 HXAWBIACXVCHCO-UHFFFAOYSA-N 321.449 4.529 0 40 DJAB Cc1cc(C)cc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1 1391299 UJAZMMLEFKLEFB-UHFFFAOYSA-N 321.342 4.594 0 40 DJAB Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)c(C)c1 2622231 QIUYHCLFBQLFEQ-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CC1=CC(=O)N(c2cc(C)ccc2C)[C@H]1c1ccc(Cl)cc1 3265206 AVUFJIQDFPGYJQ-LJQANCHMSA-N 311.812 4.991 0 40 DJAB Cc1ccc(F)cc1NC(=O)Cc1ccc(Cl)c(Cl)c1 3566378 ZBJMUWVBVBGGEA-UHFFFAOYSA-N 312.171 4.622 0 40 DJAB Cc1csc2c(=O)oc(-c3ccc(Cl)cc3Cl)nc12 4105199 ZBAUBAFUTXTNNR-UHFFFAOYSA-N 312.177 4.532 0 40 DJAB Cc1ccc(C(=O)O)c2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21 6965672 NNUHMHNKYZXHLH-YZVOILCLSA-N 323.367 4.659 0 40 DJAB CN(Cc1ccco1)c1ncnc2sc(-c3ccccc3)cc12 8063923 DOTXPDKXPDCJOD-UHFFFAOYSA-N 321.405 4.588 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1cccc(C)c1C 11637249 MABIVCXPNUDWPQ-IBGZPJMESA-N 311.425 4.716 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1cc(F)cc(F)c1 14426990 MJIZFKFUWTUGBY-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCCCSCCOCCCCOCCSCCCC 16639393 NEYYQBLRXGDFSP-UHFFFAOYSA-N 322.580 4.866 0 40 DJAB Cc1ccccc1NC(=O)CSc1cccc2ccccc12 32692450 DTLYBMCNSZQNET-UHFFFAOYSA-N 307.418 4.879 0 40 DJAB Nc1nc(-c2cccc(Cl)c2)cc(-c2ccccc2Cl)n1 71977582 AHPRHGUZUCBRNT-UHFFFAOYSA-N 316.191 4.700 0 40 DJAB CCCCN1CCC[C@@H]1c1cccnc1N(C)c1ccccc1 72214263 JQRXQJAUCYYRMI-LJQANCHMSA-N 309.457 4.787 0 40 DJAB O=C(OCc1ccccc1)N1CCCC[C@@H]1c1ccc(F)cc1 72221858 FQPDTJZLPAPAJV-GOSISDBHSA-N 313.372 4.690 0 40 DJAB COc1cc(C=O)ccc1OCc1c(C)ccc2ccccc12 98063948 QMIRYQZLMVTQOV-UHFFFAOYSA-N 306.361 4.548 0 40 DJAB CC[C@H](NC(=O)/C=C/c1ccccc1)c1ccc2c(c1)CCCC2 223014042 JHIBVKKLMNLZDA-NKSQBSFPSA-N 319.448 4.846 0 40 DJAB Cc1cccc(CCCNC(=O)C2(c3ccccc3)CCCC2)c1 223352968 JCYHASAJNSFZQD-UHFFFAOYSA-N 321.464 4.556 0 40 DJAB Fc1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3OCCC[C@H]23)cc1 245226979 VBTYMHJNDUIWCX-FHLIZLRMSA-N 301.336 4.599 0 40 DJAB CCOc1ccc(CNc2ccccc2C)cc1Br 409114167 CXCNJSHLDBXSPM-UHFFFAOYSA-N 320.230 4.768 0 40 DJAB CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 580056 CSGSEPYLDFMFAJ-HNNXBMFYSA-N 323.314 4.502 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1cc(F)c(F)cc1Cl 3157853 HNNVCEGQVKFLEE-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CN(C)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 3353707 RPEDUXUUTRDROO-UHFFFAOYSA-N 316.404 4.672 0 40 DJAB Cc1ccccc1NC(=O)CCCc1nc2ccccc2s1 3481668 ZDMHZSSCGKZPDK-UHFFFAOYSA-N 310.422 4.566 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C 4026260 BEMDNVDKNPNGEB-AKJIBKHKSA-N 314.469 4.724 0 40 DJAB biogenic Cc1cc2nc(/C=C\c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C 4878491 JAWGKAWMDVYUQA-WAYWQWQTSA-N 316.408 4.843 0 40 DJAB O=C(Nc1ccc(F)cc1)c1cc(C2CC2)nc2ccccc12 7915417 VUFZIPIIBAVGJG-UHFFFAOYSA-N 306.340 4.504 0 40 DJAB Cc1cccc(Oc2ccc(NC(=O)c3c(C)noc3C)cc2)c1 8510221 JKOBTMBVRYINLJ-UHFFFAOYSA-N 322.364 4.644 0 40 DJAB CC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 8586587 IBSGUFQRHNVCLR-UHFFFAOYSA-N 310.422 4.948 0 40 DJAB Cc1ccc2c(NC(=O)c3cc4ccccc4o3)cccc2n1 9252447 HRCQJMBXUVJIOC-UHFFFAOYSA-N 302.333 4.542 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)c1C 13708960 UAHHZUIKPSGOIZ-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB COc1cccc(Nc2cc(-c3cccc(C)c3)nc(C)n2)c1 15859104 VRGXMYHYPVUGIM-UHFFFAOYSA-N 305.381 4.513 0 40 DJAB Cc1ccc(NC(=O)c2cc(C)c(C)s2)c(Br)c1 24017159 HOLUYPDOQNKNDF-UHFFFAOYSA-N 324.243 4.688 0 40 DJAB CC12CC3(C)CC(C)(C1)CC(NC(=O)NC1CCCCC1)(C2)C3 36625091 ABASBURKHWIHDS-UHFFFAOYSA-N 318.505 4.757 0 40 DJAB CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 36640198 JEQDUPLREMIUDB-XCJLJZCSSA-N 312.453 4.901 0 40 DJAB CCN(C(=O)c1cc2sc3ccccc3c2s1)C1CC1 44545240 MFLUECDTKUTFEJ-UHFFFAOYSA-N 301.436 4.741 0 40 DJAB Cc1cc(-c2csc(NCCc3ccccc3)n2)ccc1F 44928832 UHWPCYGBXVDRIU-UHFFFAOYSA-N 312.413 4.912 0 40 DJAB Cc1cccc(Cl)c1NC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1 72306407 LCXZKJWWFIQMQD-KGLIPLIRSA-N 303.764 4.530 0 40 DJAB CCC(=O)Oc1ccccc1[C@H]1OC[C@H]2[C@@H](C)C=C(C)[C@H]1[C@H]2C 101853219 JIMCKQMOIJWJJV-ZAONUCNRSA-N 314.425 4.538 0 40 DJAB CCc1ccc(NC(=O)[C@H](CC)Oc2ccc(C)cc2C)cc1 113970322 HJLCLJLMVLNNPK-SFHVURJKSA-N 311.425 4.662 0 40 DJAB CC[C@H](C(=O)c1sccc1Br)c1ccccc1 128323211 LTMNMAOHRMKCLF-NSHDSACASA-N 309.228 4.887 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)CCc2ccc(C)c(C)c2)c1 225335165 HHOZDUHIEQNAIK-SFHVURJKSA-N 309.453 4.730 0 40 DJAB S=C(Nc1ccc(Cl)cc1)NC1(c2ccco2)CCCC1 225845281 AWCUPWRGOCOMSY-UHFFFAOYSA-N 320.845 4.689 0 40 DJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1 248092649 LTPWBBFQFFWBHJ-ISTVAULSSA-N 300.229 4.548 0 40 DJAB CC1(CNC2CCC(c3ccc(C(C)(C)C)cc3)CC2)COC1 513065436 WDWQARDMUAYMIG-UHFFFAOYSA-N 315.501 4.636 0 40 DJAB CCOc1ccccc1Nc1cc(C)nc2c(OC)cccc12 303377 VGQMDQFTJHVEJJ-UHFFFAOYSA-N 308.381 4.694 0 40 DJAB COc1ccc(OC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 363603 QFGMDYURARJDBI-OAHLLOKOSA-N 312.409 4.603 0 40 DJAB O[C@H](c1ccccc1)[C@H](c1ccc(Cl)cc1)N1CCCCC1 1594046 XJMZJRWEOUFEJY-RBUKOAKNSA-N 315.844 4.601 0 40 DJAB CCN(Cc1ccccc1)Cc1c(OC)ccc2ccccc12 4695070 LJWUOGXHPYTUBN-UHFFFAOYSA-N 305.421 4.871 0 40 DJAB Cc1cc(C)c(C)c(OCC(=O)Nc2ccccc2C(C)C)c1 5474532 VVEMSYCTJHFVOF-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB Clc1cc(Cl)c2ncnc(OCc3ccccc3)c2c1 6839831 YSFFZFHNBZIOIL-UHFFFAOYSA-N 305.164 4.516 0 40 DJAB C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2cccc3ncccc23)o1 12819164 HTDHDJUULGQIGM-PMENNHOYSA-N 318.376 4.603 0 40 DJAB Fc1ccccc1NC(=S)Nc1ccc(C(F)(F)F)cc1 13747941 XQNSOYMQEMVCJG-UHFFFAOYSA-N 314.307 4.653 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2cccc(Cl)c2C)c1C 15366674 IDDAKACENWLGFT-CQSZACIVSA-N 317.816 4.671 0 40 DJAB O=C(Nc1ccccc1F)c1ccccc1COc1ccccc1 21706798 HZGXWNUZMYLGTE-UHFFFAOYSA-N 321.351 4.657 0 40 DJAB Cc1ccc(C(=O)Nc2sc(C)nc2-c2cccs2)cc1 26688318 SCVOGIQOVUOWLZ-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB CCC(=O)c1ccc2c(c1)N(C(=O)CC)c1ccccc1S2 33611313 INBFDIYBWKUJRJ-UHFFFAOYSA-N 311.406 4.819 0 40 DJAB in-vitro O=C(c1sccc1-c1ccccc1)N1CCc2ccccc21 36185030 KHTPMGBEZBFBRN-UHFFFAOYSA-N 305.402 4.618 0 40 DJAB Cc1ccc(F)cc1NC(=O)Nc1ccccc1C(F)(F)F 51354241 MFEJQYBQCVQNMZ-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB CCC(CC)[C@@H](NCc1cccc2c1OCO2)c1ccccc1 58154676 PAJBMYLEWUMIAC-LJQANCHMSA-N 311.425 4.682 0 40 DJAB C[C@H](N[C@H](C)c1cnccn1)c1ccc(-c2ccccc2)cc1 89904928 CNEMOUHWCUKMJL-JKSUJKDBSA-N 303.409 4.555 0 40 DJAB CCn1c2ccccc2c2cc(CNc3nccs3)ccc21 95472039 MLHXQUWTYPTZCR-UHFFFAOYSA-N 307.422 4.883 0 40 DJAB c1ccc(C2=N[C@H](c3ccccc3)N3[C@@H]2[C@H]3c2ccccc2)cc1 101510822 GYTWZWMAZNKVQZ-PQSRQHIVSA-N 310.400 4.614 0 40 DJAB CCc1ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 223165674 GVEWHMGMARMAOP-FQEVSTJZSA-N 309.453 4.695 0 40 DJAB Cc1c(Cl)cccc1Nc1ccc(C(=O)OC(C)C)cc1N 225425320 ULEVCHNNBDBAKE-UHFFFAOYSA-N 318.804 4.539 0 40 DJAB Cc1cc(NC(=O)C(C)(C)C)cc(C)c1OCc1ccccc1 225593437 VSUCFFABFJPJTP-UHFFFAOYSA-N 311.425 4.867 0 40 DJAB CCOc1ccccc1Nc1cc(C)nc2ccc(OC)cc12 71671 PSTWGHOBDWQZEI-UHFFFAOYSA-N 308.381 4.694 0 40 DJAB CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(F)c(F)c2)cc1 375738 RZZRMIYFOPKADZ-IZZDOVSWSA-N 315.363 4.914 0 40 DJAB O=C(Nc1ccccc1Cl)c1csc(-c2ccccc2)n1 1401176 HZAVDZUKBWXQJU-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)ccc1Cl 3443780 PIHSHVUDDVNCBP-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCCC[C@H](CC)COCC(N)COC[C@@H](CC)CCCC 4416051 WZCCZANRAPTJPI-ROUUACIJSA-N 315.542 4.780 0 40 DJAB CC(C)=CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 5685837 UFHTWYBCQOXFLD-UHFFFAOYSA-N 322.360 4.511 0 40 DJAB biogenic O=C(Sc1nc2ccccc2[nH]1)c1cccc2ccccc12 6088151 GGICVOIJQMFKJQ-UHFFFAOYSA-N 304.374 4.649 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c1 8040914 JAEDJELXYOOILD-INIZCTEOSA-N 319.404 4.863 0 40 DJAB Clc1ccc(Nc2nc(-c3cccc(Cl)c3)n[nH]2)cc1 8903520 NEHLMXARFBMBTJ-UHFFFAOYSA-N 305.168 4.522 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@H](C)c2cc(C)ccc2C)c1 13931224 TVFQLLGAKJKTSF-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@@](C)(C(=O)O)CCC[C@]21C 14410655 MSWJSDLNPCSSNW-SXLOBPIMSA-N 314.425 4.545 0 40 DJAB biogenic,in-vitro Cc1ccc(NC(=S)N(Cc2ccccc2)C(C)C)c(C)c1 16185463 FQSZEBUIFOAXBO-UHFFFAOYSA-N 312.482 4.911 0 40 DJAB C[C@H](c1ccccc1)n1c(CN2CCCCC2)nc2ccccc21 21783132 KLGLQUDDEUVFIY-QGZVFWFLSA-N 319.452 4.632 0 40 DJAB CCc1cccc2c(-c3csc(Cc4ccccn4)n3)c[nH]c12 23623842 JPCGWARJPQKVQH-UHFFFAOYSA-N 319.433 4.840 0 40 DJAB OCC/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccccc1 26727196 JRAPAWFDOQVLLC-DQRAZIAOSA-N 316.400 4.734 0 40 DJAB CN1CCC[C@@H](c2ccccc2)c2[nH]c3ccccc3c2CC1 28567782 AEHACZVHKAVVDK-KRWDZBQOSA-N 304.437 4.568 0 40 DJAB Cn1c(C(=O)NC(C)(C)CC(C)(C)C)c(Cl)c2ccccc21 71997306 GLWPHAZCZSMOHW-UHFFFAOYSA-N 320.864 4.776 0 40 DJAB O=C(Nc1cccs1)N1CCCC[C@H](c2ccc(F)cc2)C1 211080733 BRBHZYAZHDOOAR-AWEZNQCLSA-N 318.417 4.689 0 40 DJAB CCn1c2c(c3cc(Oc4ccccc4)ccc31)CCCC2=O 107586 OZIYLNGPVCLYTA-UHFFFAOYSA-N 305.377 4.973 0 40 DJAB COc1ccc2c(C)c(-c3cc(=O)oc4ccc(C)cc34)oc2c1 490679 PKIGPQQIQVCLTN-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic Cc1ccc(F)cc1NC(=O)CSc1ccccc1Cl 3380467 XXLTZCWTXNSVFR-UHFFFAOYSA-N 309.793 4.518 0 40 DJAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C13CC4CC(CC(C4)C1)C3)C2 4615165 IIUFMMRLLGJFGU-RTMLGLBBSA-N 316.485 4.961 0 40 DJAB Cc1ccccc1-n1cnnc1SCc1ccc(Cl)cc1 7737381 XAWHJEMWFJXVDZ-UHFFFAOYSA-N 315.829 4.521 0 40 DJAB Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)c(C)c1 8049475 SGXIATQPYABKPN-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1c(CC)noc1C 9496214 CLKPVQKMGKRONR-UHFFFAOYSA-N 320.820 4.576 0 40 DJAB CC[C@H](C)c1ccc(N[C@H](C(=O)NC2CC2)c2ccccc2)cc1 15471681 SBKODLMHLDMWOE-YWZLYKJASA-N 322.452 4.632 0 40 DJAB O=C(Nc1ccnc(Cl)c1)Nc1ccc(Cl)c(Cl)c1 16385471 SSIAHSNBIACNPZ-UHFFFAOYSA-N 316.575 4.686 0 40 DJAB CC(C)c1ccc(-c2nnc(NC(=O)CC(C)(C)C)s2)cc1 21907992 FQBDONJBTWGGHP-UHFFFAOYSA-N 317.458 4.703 0 40 DJAB CC(/C=C/C1=C(CO)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O 30731379 XSJOIRFEYHJNAW-FCKHSPHMSA-N 316.441 4.575 0 40 DJAB endogenous,world COC(=O)c1c(O)cccc1/C=C/c1cccc2ccccc12 35973631 VRSIKPVYGSCFRW-OUKQBFOZSA-N 304.345 4.502 0 40 DJAB O=C(OCc1ccccc1)c1ccccc1OCc1ccccc1 39643110 HYIPKILWQXALOW-UHFFFAOYSA-N 318.372 4.623 0 40 DJAB in-vitro Fc1ccc(OCc2ccc(Br)cc2)c(Cl)c1 70133467 VQCAFJOIDLKPNG-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1cc([C@@H]2CCCCN2C(=O)OC(C)(C)C)c[nH]c1=S 72218288 ISUMFXBZUXSOPH-ZDUSSCGKSA-N 308.447 4.515 0 40 DJAB Cc1cc(C)cc(-n2c(-c3ccc(N)cc3)nc3ccccc32)c1 73740038 VEPZYICXHWSKLT-UHFFFAOYSA-N 313.404 4.892 0 40 DJAB O=C(/C=C/c1ccccc1)N(Cc1ccoc1)Cc1cccs1 90612078 HYKJNVFXTRNEKA-CMDGGOBGSA-N 323.417 4.583 0 40 DJAB CCCOc1ccc(Cl)cc1CNc1ccc(OC)cc1 106975778 ZCEAUFNJKXIAOL-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB C[C@@H](c1ccccc1F)N(C)Cc1csc(-c2ccoc2)n1 108359841 IFRITCYAHSQNCB-LBPRGKRZSA-N 316.401 4.735 0 40 DJAB Cc1ccc(CCC(=O)N(C)Cc2ccc(Cl)cc2)cc1C 223078036 FYOLNLUIOZVOIL-UHFFFAOYSA-N 315.844 4.548 0 40 DJAB C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)CCC2 223148291 VXKXLGHUBBOAHX-HNNXBMFYSA-N 321.464 4.964 0 40 DJAB CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCC)cc1 225743858 ALNDMIBMVIJPBA-IBGZPJMESA-N 321.461 4.789 0 40 DJAB Cc1ccc2oc(CNC(=O)c3cc4cccc(C)c4o3)cc2c1 1586387152 RBGMIIFOVPMNKM-UHFFFAOYSA-N 319.360 4.726 0 40 DJAB ClC1(Cl)C[C@H]1Cn1c(-c2cccs2)nc2ccccc21 117478 SZXFNLOXYXYFAZ-JTQLQIEISA-N 323.248 4.959 0 40 DJAB COC(=O)c1cc(-c2ccc(C(C)C)cc2)nc2ccccc12 355295 KODTZRYYQHGGCJ-UHFFFAOYSA-N 305.377 4.812 0 40 DJAB Cc1ccc(-c2cnc3c(-c4ccc(F)cc4)cnn3c2)cc1 1399471 GEFIRRDIXWIWHF-UHFFFAOYSA-N 303.340 4.511 0 40 DJAB Cc1cccc(C(=O)c2ccccc2CN2CCCCC2)c1C 2515508 APIQFZOYPAYLNR-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB Brc1cccc(Br)c1-c1ccccc1 2521524 KCYUDWBWEGNDFO-UHFFFAOYSA-N 312.004 4.879 0 40 DJAB CC(C)(C)c1ccc(CSCC(=O)Nc2ccccc2)cc1 3184371 KFZKWHADWYJMKW-UHFFFAOYSA-N 313.466 4.856 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(F)cc1F 3428469 CHHYWSCADWMEPG-UHFFFAOYSA-N 323.770 4.995 0 40 DJAB C[C@H](CCc1ccccc1)Nc1ncnc2sc3c(c12)CCC3 3453883 LQVQRORHVNNRAR-CYBMUJFWSA-N 323.465 4.613 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2cccc3ccccc23)c1 3608618 SGWBXTKNNMVTCJ-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1Cl 4688515 YPLWUKPYCZUFLT-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB Clc1ccc2oc(SC[C@@H]3CC3(Cl)Cl)nc2c1 4740828 MOEDRUHBAJCCSX-LURJTMIESA-N 308.617 4.767 0 40 DJAB C[C@@H]1C[C@@H](C)CC2(C1)Nc1ccccc1C(=O)N2c1ccccc1 5798576 MCFXJQPYYSUTSK-HZPDHXFCSA-N 320.436 4.911 0 40 DJAB CCn1c(C)c(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21 7375572 VCSMEAPJPLEAKR-BUHFOSPRSA-N 319.404 4.874 0 40 DJAB O=C(Nc1cccc(F)c1)c1ccccc1OCc1ccccc1 14427774 CRMCCDXGWAITEA-UHFFFAOYSA-N 321.351 4.657 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C)c1C 30867917 OFPWGYZKIQTRIN-LJQANCHMSA-N 311.425 4.716 0 40 DJAB CCCc1cc(C(=O)Nc2ccc(OC)c(Cl)c2)sc1C 32962554 GORCNLPPBUKQKD-UHFFFAOYSA-N 323.845 4.923 0 40 DJAB Nc1ccc(Cl)cc1-c1nc2c(Cl)ccc(Cl)c2[nH]1 73634807 NSCJYFVZMAZFDM-UHFFFAOYSA-N 312.587 4.772 0 40 DJAB CC(C)n1ccc(=O)nc1S[C@H](C)c1ccc2ccccc2c1 95948586 CGEYXFPFHAPNET-CQSZACIVSA-N 324.449 4.831 0 40 DJAB CCc1ccc(-c2cc(-c3cc4ccccc4o3)nc(N)n2)cc1 96136979 HLVCLOUVBJIBEH-UHFFFAOYSA-N 315.376 4.701 0 40 DJAB CC[C@H](NC(=O)[C@H](C)SCc1ccccc1)c1ccccc1 216253851 LISSRSFCUZIWLB-YJBOKZPZSA-N 313.466 4.576 0 40 DJAB O=C(CCSc1ccccc1)NCc1ccc2ccccc2c1 222749414 LBEYYYIUHJLGAX-UHFFFAOYSA-N 321.445 4.638 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(F)c(F)c2)c(C)c1 225476778 RGFJKIYOPCFWKJ-GFCCVEGCSA-N 320.408 4.629 0 40 DJAB CCc1ccc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1 409110353 VAZITPYBNAYWED-UYRXBGFRSA-N 305.421 4.792 0 40 DJAB CCOc1cc(CNc2ccccc2CC)cc(Cl)c1OC 409112680 FZPNDLPKYYHVPL-UHFFFAOYSA-N 319.832 4.922 0 40 DJAB CC(C)N(C(=O)/C=C/c1c(Cl)cccc1Cl)C(C)C 146010 ZJUTXLLWKOKRJI-CMDGGOBGSA-N 300.229 4.652 0 40 DJAB CSc1nccc(SCc2ccc(Cl)cc2Cl)n1 712204 BYEUGFIIEJFTRY-UHFFFAOYSA-N 317.266 4.798 0 40 DJAB Cc1ccccc1CN1C(=O)CCSc2ccc(Cl)cc21 1392664 AYCUFLDOLQOZRB-UHFFFAOYSA-N 317.841 4.677 0 40 DJAB CC1(C)Cc2c(ccc3ccccc23)CN1C(=O)c1ccccc1 4170675 XQTCAFUNDFSCDY-UHFFFAOYSA-N 315.416 4.817 0 40 DJAB Sc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1 4973834 QXVBHXKOZKEVJX-UHFFFAOYSA-N 322.220 4.530 0 40 DJAB Cc1cccc(-c2cc(C(=O)NCC(C)C)c3ccccc3n2)c1 6317531 YZUZDOUTPWPQLV-UHFFFAOYSA-N 318.420 4.596 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@H]2CCCc3ccccc32)c1 7529513 SAJMQGQOOSAAPA-SFHVURJKSA-N 310.466 4.667 0 40 DJAB CC(=O)c1c(C)[nH]c(-c2csc(-c3ccsc3)n2)c1C 8102549 PWGLWZYZGSSQJP-UHFFFAOYSA-N 302.424 4.686 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1 8558814 SIQAKPWLMDUNCD-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB Cc1ccc(C(=O)Oc2ccc(/C=C/c3ccccn3)cc2)cc1 11858835 CFHBZGJIWLZGGF-KPKJPENVSA-N 315.372 4.780 0 40 DJAB Fc1ccc(NC(=S)Nc2cccc(Cl)c2)c(Cl)c1 16221527 IIOMRWPSHLOZBR-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB CC1=Nc2c(-c3ccc(F)cc3)c(C)nn2[C@@H](c2ccco2)C1 17031926 HHHBGEKNBPLGKE-OAHLLOKOSA-N 309.344 4.676 0 40 DJAB CC[C@H](NC(=O)c1cc2cccc(OC)c2o1)c1ccc(C)cc1 20111538 BVYYGOBDCHKYGT-INIZCTEOSA-N 323.392 4.631 0 40 DJAB S=C(Nc1ccccc1)Nc1ccc(OC2CCCC2)cc1 44665489 ALJPYLUHGSCXJK-UHFFFAOYSA-N 312.438 4.817 0 40 DJAB Oc1ccc(Nc2nc3ccccc3n2Cc2ccccc2)cc1 45918811 YFOLFMAJSXZTKZ-UHFFFAOYSA-N 315.376 4.534 0 40 DJAB Clc1cc(-c2nc3ccccc3[nH]2)ccc1Br 57351574 PKBZGUJWBRZQJC-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB C[C@H]1CCCCN1C(=O)c1cc(Cl)c(Cl)c(Cl)c1 59842919 QPVKSWKTPOZWRK-QMMMGPOBSA-N 306.620 4.661 0 40 DJAB O=C1C[C@@H](c2ccc(-c3ccccc3)cc2)Oc2cc(O)ccc21 78502837 RQXKDQXFKDWNPG-FQEVSTJZSA-N 316.356 4.766 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@H](C)c2ccccc2)c1 114667454 VBHYWZPGFXNMEM-OAHLLOKOSA-N 312.413 4.893 0 40 DJAB Cc1cccc(NC(=O)CCc2ccc(Cl)cc2Cl)c1 225366452 JKAXLSQRJFEUTL-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB CCN(CC)P(/C(F)=C(/F)C(F)(F)F)N(CC)CC 299888644 RJNBNALTXLLOPS-MDZDMXLPSA-N 306.259 4.652 0 40 DJAB O[C@@H](c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(F)(F)F 1857793237 TZJOPVOEVINYTD-ZDUSSCGKSA-N 320.232 4.968 0 40 DJAB Cc1ccccc1O[C@H](C)C(=O)Nc1cccc(Cl)c1Cl 364949 YATPEIYNTQOAJJ-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CN(C)[C@H]1c2cc3ccccc3nc2-c2ccccc2C1(C)C 1843025 XMYVYLRYYHOQKI-FQEVSTJZSA-N 302.421 4.796 0 40 DJAB CCCCn1c2ccc(C(C)=O)cc2c2cc(C(C)=O)ccc21 2290355 JVXVSZGZSJIAAN-UHFFFAOYSA-N 307.393 5.000 0 40 DJAB Cc1cccc(C)c1C(=O)c1ccc(CN2CCCCC2)cc1 2514513 HZRLBOBNPFLPQO-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB Cc1cccc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c1 3115133 VSTYOELRFUVEED-QGOAFFKASA-N 319.404 4.637 0 40 DJAB CCCCOc1ccc(C(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)cc1 3147926 LTRAYGBXICOLID-NVXWUHKLSA-N 317.473 4.810 0 40 DJAB NP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl 3177099 PWIDHRVZYQRKMD-UHFFFAOYSA-N 318.096 4.518 0 40 DJAB C[n+]1c(/C=C\c2c(O)ccc3ccccc23)ccc2ccccc21 4578872 KGUKQQWCNNJTLD-UHFFFAOYSA-O 312.392 4.694 0 40 DJAB Clc1cccc(Cl)c1CSc1nc2ncccc2[nH]1 5455162 ZCUWCPNABWORSD-UHFFFAOYSA-N 310.209 4.557 0 40 DJAB CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1 5718973 XCMCBLPMYHRNHQ-UHFFFAOYSA-N 314.435 4.676 0 40 DJAB CCCc1cc(-c2nc(-c3ccc(OC)cc3)cs2)ccn1 6719836 UVUVXLDIFQWHBY-UHFFFAOYSA-N 310.422 4.833 0 40 DJAB CCC[C@H]1C[C@@H](C)C(=O)N2CCCc3c([nH]c4ccccc34)[C@]12C 6783521 AMKZPZBZAJMOGE-WIEQDCTASA-N 324.468 4.614 0 40 DJAB Cc1ccc(Nc2nc(C)c(C(=O)Nc3ccccc3)s2)cc1 6980291 BVPNMFUNWSZUPO-UHFFFAOYSA-N 323.421 4.756 0 40 DJAB Fc1ccc(CSc2nnc(-c3ccccc3Cl)o2)cc1 12177882 MTHRTKWNMZTQRG-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB COc1ccccc1Nc1ccc(NC(=O)C2CCCC2)cc1 12552919 IGJUTQYTLRGTTC-UHFFFAOYSA-N 310.397 4.568 0 40 DJAB Cc1ccccc1NC(=O)c1cc(C2CC2)nc2ccccc12 12998650 CZCDBSGAHIVCTM-UHFFFAOYSA-N 302.377 4.673 0 40 DJAB CN(Cc1ccsc1)C(=O)Cc1ccc(-c2ccccc2)cc1 14163030 SJQHFCLVVOYPDV-UHFFFAOYSA-N 321.445 4.616 0 40 DJAB Cc1occc1C(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 32739317 HGBFRTFYFVALKA-AWEZNQCLSA-N 305.377 4.746 0 40 DJAB C[C@]12Cc3ccccc3O[C@]1(c1cccs1)C2(Cl)Cl 100155744 OCKXTBSFLRCIAI-KBPBESRZSA-N 311.233 4.772 0 40 DJAB Cc1cc(Br)ccc1C(=O)CCc1ccccc1 164125153 PSQJXRCMGFCHGL-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)CSc2ccccc2)cc1C 223396691 YCYPMHKCYBJILL-MRXNPFEDSA-N 313.466 4.581 0 40 DJAB CCC(CC)C(=O)O[C@@H](C)COc1ccccc1[C@H](C)CC 1583847 WGZKDESZAQKCCI-CABCVRRESA-N 306.446 4.947 0 40 DJAB CCCCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 1821681 WLKFUPQMMVIFFQ-UHFFFAOYSA-N 308.377 4.947 0 40 DJAB biogenic CC[C@@H](C)c1ccc(Cn2c([C@@H](C)O)nc3ccccc32)cc1 1926809 IBGKULNXBLBYHF-HUUCEWRRSA-N 308.425 4.651 0 40 DJAB CCCCOP(=O)(OCCCC)[C@@H](O)c1ccc(F)cc1 2332187 HMBAYGCWPDNUAR-OAHLLOKOSA-N 318.325 4.643 0 40 DJAB c1ccc(C2=NN(c3ccccc3)[C@H]3c4ccccc4C[C@@H]23)cc1 4146901 BMPYNJMSUJGDCT-UNMCSNQZSA-N 310.400 4.825 0 40 DJAB CCCC[C@@H](CC)C(=O)Nc1cc(OC)c(Cl)cc1OC 5591054 QPYRYAGPLTWGDP-LLVKDONJSA-N 313.825 4.512 0 40 DJAB Nc1ccccc1C(=O)NC1CCCCCCCCCCC1 5616536 KECOACZOFLAPQI-UHFFFAOYSA-N 302.462 4.672 0 40 DJAB O=C(N[C@H](c1ccccc1)C1CC1)c1cc(Cl)ccc1Cl 11203899 ASQUHGCCWXCBNX-MRXNPFEDSA-N 320.219 4.875 0 40 DJAB CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 13408578 SPKGPDRGORWGNP-MUCQQEEJSA-N 318.501 4.739 0 40 DJAB biogenic CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(Cl)c3)cc21 13491407 QFJFPUFDMQGULL-UHFFFAOYSA-N 305.736 4.943 0 40 DJAB CC(C)NC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1 14877236 KRVGGNWXJHYKNO-UHFFFAOYSA-N 322.433 4.615 0 40 DJAB CCc1oc2ccccc2c1C[C@@H]1C(=O)N(CC)c2ccccc21 15018008 JKEPCKYVCMTOCT-KRWDZBQOSA-N 319.404 4.688 0 40 DJAB Cc1sc(-n2cccc2)c(C(=O)Nc2cccc(F)c2)c1C 25153140 FCFDAMGRCYBILT-UHFFFAOYSA-N 314.385 4.547 0 40 DJAB Cc1cc(Nc2cccc(C(=O)O)c2)c2ccc(C)c(C)c2n1 78401576 PRXXRUMLDDUMSO-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB CC(C)OCc1cccc(NC(=O)N(C)[C@H]2CCCC[C@@H]2C)c1 78702899 JXXXZRKEFNDVBZ-YJBOKZPZSA-N 318.461 4.654 0 40 DJAB Cc1ccc(S[C@@H](Cc2ccc(C)c(Cl)c2)C(=O)O)cc1 225080974 QOWZKAZACBCOMB-INIZCTEOSA-N 320.841 4.745 0 40 DJAB Cc1cccc(NC(=O)CCc2c(Cl)cccc2Cl)c1 225343827 ZYNKAWCZZVUQQY-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB Cc1cc(C)c2nc(NC(=O)/C=C/c3ccccc3)sc2c1 193648 UXZDSHXYVFWYGB-CMDGGOBGSA-N 308.406 4.565 0 40 DJAB Cc1nc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2s1 2213378 CTANUUGNHLPFEJ-UHFFFAOYSA-N 314.360 4.886 0 40 DJAB O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCCCC1 2740646 BDDBCGYGOUTLKD-GOSISDBHSA-N 311.450 4.533 0 40 DJAB CCCC[C@@H](CC)C(=O)Nc1cc(OCC)ccc1OCC 6051275 LATRTBDCXJNSCQ-CQSZACIVSA-N 307.434 4.639 0 40 DJAB Cc1ccc(CC(=O)Nc2ccccc2-c2ccccc2)cc1 6840916 VHJUIRKKNRUSJJ-UHFFFAOYSA-N 301.389 4.843 0 40 DJAB CCN(Cc1cccc(F)c1)C(=O)c1oc2ccccc2c1C 7272021 SZGINGAUACRMBD-UHFFFAOYSA-N 311.356 4.543 0 40 DJAB Cc1ccc(CNC(=O)CCc2ccc(-c3ccccc3)o2)cc1 8351940 LNRVFUBXAKWPDX-UHFFFAOYSA-N 319.404 4.504 0 40 DJAB COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1Cl 8907581 GFDIWVCJNITFGE-UHFFFAOYSA-N 303.789 4.526 0 40 DJAB COc1c(C)cccc1C(=O)Nc1cc(Cl)ccc1Cl 9141648 SDQHGRKZOGXVAO-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1C 13582298 MDZVYOOBEAUXBP-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB Fc1ccc(CNCc2ccccc2OCc2ccccc2)cc1 16480790 OCFFDPRPDFRXBG-UHFFFAOYSA-N 321.395 4.695 0 40 DJAB CC(C)Oc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 47495985 QEZFXXDADUQRLG-UHFFFAOYSA-N 322.408 4.526 0 40 DJAB c1ccc2oc(-c3cncc(-c4nc5ccccc5o4)c3)nc2c1 48056650 GIADVFNOWQYXSX-UHFFFAOYSA-N 313.316 4.698 0 40 DJAB COc1ccc2oc(/C=C/C(=O)Nc3cc(C)cc(C)c3)cc2c1 67339839 OCJADANMNHBECY-FNORWQNLSA-N 321.376 4.710 0 40 DJAB CCC(CC)C(=O)Nc1nc(-c2cc(C)ccc2OC)cs1 72242456 SFMJXTFCFNHCDX-UHFFFAOYSA-N 318.442 4.502 0 40 DJAB O=C(Nc1ccc(F)cc1)[C@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 80343929 LRTLXKOPBNXGPY-GJZGRUSLSA-N 324.182 4.875 0 40 DJAB C[C@@H](N[C@@H]1CCSc2ccc(Cl)cc21)c1cncc(F)c1 95421077 OGYJXZRTULVSHY-MEBBXXQBSA-N 322.836 4.762 0 40 DJAB C[C@@H]1C[C@@H](C)CN(Cc2ccc3oc(-c4ccccc4)nc3c2)C1 216788873 ZBBVFTHQSSVTLD-HZPDHXFCSA-N 320.436 4.973 0 40 DJAB CC[C@@H](NC(=O)c1cc2ccccc2o1)c1ccc(C)c(C)c1 219949218 DMXISWCUUKAIMA-QGZVFWFLSA-N 307.393 4.931 0 40 DJAB CC[C@H](NC(=O)CCc1ccc(F)cc1)c1ccc(C)cc1C 222887615 GTUKPTOOLIHIHG-IBGZPJMESA-N 313.416 4.643 0 40 DJAB Cc1ccc(C)c(C[C@@H](Sc2ccc(Cl)cc2)C(=O)O)c1 225029563 XYRAYPDBMWDFSA-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB CCC[C@@H](C)NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 225381790 OVFXQUNABYHVDF-MRVPVSSYSA-N 324.799 4.834 0 40 DJAB Fc1ccc(Cl)cc1OCOc1cc(Cl)ccc1F 2362803802 MUPIJFVEJLQGPK-UHFFFAOYSA-N 305.107 4.687 0 40 DJAB C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1 1223 WHPAGCJNPTUGGD-UHFFFAOYSA-N 310.784 4.635 0 40 DJAB in-man COc1ccc2c(C)c(-c3cc(=O)oc4cc(C)ccc34)oc2c1 490005 LWOOUUXQTQKVJQ-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic O=c1oc(-c2ccccc2F)nc2scc(-c3ccccc3)c12 546445 BNUXVRXTVBPVAC-UHFFFAOYSA-N 323.348 4.723 0 40 DJAB COc1ccccc1[C@@H](C)c1ccc2ccccc2c1C(=O)O 1599957 OUVZAAUUPLKLHA-CYBMUJFWSA-N 306.361 4.698 0 40 DJAB CCCSc1nnc(-c2ccccc2)n1-c1cccc(C)c1 5978871 NLWBFBSIOMUWPB-UHFFFAOYSA-N 309.438 4.745 0 40 DJAB c1ccc(SCCCN2CCCC[C@@H]2c2cccnc2)cc1 6719357 OKQKJELGHSNSRH-LJQANCHMSA-N 312.482 4.791 0 40 DJAB biogenic CSc1cccc(NC(=O)CSCc2cccc(C)c2)c1 7208820 NTIQWDPNKWURAI-UHFFFAOYSA-N 317.479 4.589 0 40 DJAB C[C@H](NC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1 7676248 GBDUMNMDPSQWME-JTQLQIEISA-N 308.809 4.527 0 40 DJAB COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(C)=O)CC[C@H]12 8622390 ILVARFYPEVEZSJ-ALGQRKQJSA-N 312.453 4.757 0 40 DJAB CCC(CC)C(=O)Nc1nc2c(s1)C[C@@H](C(C)(C)C)CC2 15669931 STGPXSYETSKNAA-LBPRGKRZSA-N 308.491 4.669 0 40 DJAB CCN(CC)c1ccc(NC(=O)Nc2ccc(C)cc2)c(C)c1 19074647 LTHCDZFROOMCIB-UHFFFAOYSA-N 311.429 4.794 0 40 DJAB Brc1csc(CN[C@H]2CCCc3ccccc32)c1 20306055 OWEIENIRYIYPDE-HNNXBMFYSA-N 322.271 4.678 0 40 DJAB C[C@@H]1CCc2c(C(=O)N3CC[C@@H]4CCCC[C@@H]4C3)csc2C1 32837361 HMVOQHXAXGPZBV-QLFBSQMISA-N 317.498 4.525 0 40 DJAB O=C(c1ccccc1OC(F)(F)F)c1cccc2ccccc12 95917438 SZIAMLZMDDSXTR-UHFFFAOYSA-N 316.278 4.969 0 40 DJAB O=C(CCc1c(Cl)cccc1Cl)Nc1ccccc1F 225347114 LGSRNUULJYGCBN-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NC2CCCCCC2)c1 225543679 LNQGWZKZROEFNP-INIZCTEOSA-N 317.473 4.725 0 40 DJAB CCCOc1ccc(NC(=O)C2(OCCC)CCCCC2)cc1 225656378 CFWLPWFUOUDGLF-UHFFFAOYSA-N 319.445 4.543 0 40 DJAB CCCCSc1nnc(-c2ccncc2)n1-c1cccc(C)c1 409095755 IQIZXEVFNAWRRG-UHFFFAOYSA-N 324.453 4.530 0 40 DJAB Cc1cccn2c(Br)c(-c3ccc(Cl)cc3)nc12 1389782 QXXQUOGBEOHPHI-UHFFFAOYSA-N 321.605 4.726 0 40 DJAB Clc1ccc(-c2csc3nc(-c4cccs4)nn23)cc1 1586134 YBTWXRZNMIIIMK-UHFFFAOYSA-N 317.826 4.840 0 40 DJAB O=C(Cc1ccccc1)c1ccc(C(=O)Cc2ccccc2)cc1 3181003 LMHJOKJRACWSRE-UHFFFAOYSA-N 314.384 4.537 0 40 DJAB C1CCCCCC2(CCCCC1)OC[C@H](CN1CCCCC1)O2 4184278 OIIPIUYWDFRYAK-IBGZPJMESA-N 323.521 4.889 0 40 DJAB Cc1nc(Nc2ccccc2C)c2c3c(sc2n1)CCCC3 5485241 NOPHLKOVHKSKQC-UHFFFAOYSA-N 309.438 4.931 0 40 DJAB O=C(Nc1ccc(Cl)cc1F)c1ccc(C(F)(F)F)cc1 6889060 JHCXZVHWAMDNCO-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CCOc1ccc2oc(C(=O)Nc3ccccc3C)c(C)c2c1 7609710 MUVBJGXGCSQTJK-UHFFFAOYSA-N 309.365 4.701 0 40 DJAB O=C(CNc1cccc2ccccc12)Nc1ccc(Cl)cc1 7955321 UXBRDIGQUVNNKB-UHFFFAOYSA-N 310.784 4.544 0 40 DJAB COc1ccc(Br)cc1-c1nc2ccccc2s1 8166027 MTOKXKZBHBEDHC-UHFFFAOYSA-N 320.211 4.734 0 40 DJAB COc1cccc(NC(=O)N[C@@H](CC(C)C)c2ccccc2)c1 11556156 HOKNAHGDSMEAFO-SFHVURJKSA-N 312.413 4.604 0 40 DJAB CCCCc1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1 14095324 HXXRSRJPTCGULI-UHFFFAOYSA-N 320.392 4.535 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)c1 14399299 RUHNSXOHJHFODA-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Clc1cccc2[nH]c(-c3ccccc3Br)nc12 20156664 JBDFGWRIIBLXEG-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB CCOc1ccc(C(=O)O)cc1COc1cccc2ccccc12 24549476 BQYJZWZJMVWBFP-UHFFFAOYSA-N 322.360 4.516 0 40 DJAB Cc1ccsc1C(=O)Nc1nc(C)c(-c2ccccc2)s1 29921656 ZXIRBDVOWLWKJF-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB Cc1cccc(C(=O)Nc2cccc(CN3CCCCC3)c2)c1C 31621064 BXIJZBKSNNLMLY-UHFFFAOYSA-N 322.452 4.542 0 40 DJAB CC(C)Oc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1 40995070 SAHKDQLZWIFCKA-UHFFFAOYSA-N 317.816 4.699 0 40 DJAB Cc1cc(OCc2ccccc2)ccc1C(=O)Cc1ccccc1 83179638 HTVYKGARYXKIBF-UHFFFAOYSA-N 316.400 4.999 0 40 DJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(C)c1 113951388 ROILRZXRMWJVTD-HXUWFJFHSA-N 319.404 4.944 0 40 DJAB O=C(CCc1ccc(Cl)c(Cl)c1)NC1CCCCCC1 225325886 OTOLNIZVMAYVGT-UHFFFAOYSA-N 314.256 4.765 0 40 DJAB Cc1ccc([C@H](O)c2ccc3c(c2)oc2ccccc23)cc1N 226297186 PZWGTRKWZNKPAO-FQEVSTJZSA-N 303.361 4.558 0 40 DJAB O=C(COc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 382644676 UIRGXKQABZQYOB-UHFFFAOYSA-N 314.690 4.621 0 40 DJAB Cc1sc2ncnc(N3CCC(C)CC3)c2c1-c1ccccc1 351593 XOXOIGYRSLPRHJ-UHFFFAOYSA-N 323.465 4.903 0 40 DJAB CCN(C(=O)c1c(Cl)cccc1Cl)c1ccccc1C 2743092 CTNROPVOAUSXIJ-UHFFFAOYSA-N 308.208 4.969 0 40 DJAB CC(=O)c1c(C)[nH]c(-c2csc(Nc3ccccc3)n2)c1C 3547658 CHKSLLZLERVDTN-UHFFFAOYSA-N 311.410 4.701 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccccc1OC 5610764 UPSHBZSBPMXJFA-UHFFFAOYSA-N 317.816 4.726 0 40 DJAB CC(C)(C)NCc1ccc(OCc2ccc(Cl)cc2)cc1 6882552 SKHURRJNTPOWOT-UHFFFAOYSA-N 303.833 4.807 0 40 DJAB CCOc1ccc(CNc2ccc(F)cc2)cc1Br 6963926 HAJVJWCZKMNSEI-UHFFFAOYSA-N 324.193 4.599 0 40 DJAB O=C(Cc1ccsc1)Nc1ccc(Cl)c(C(F)(F)F)c1 7783893 YBUNWKUAFFETAQ-UHFFFAOYSA-N 319.735 4.602 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)cc1C 8478272 PDZCMBKEVPGPCF-GFCCVEGCSA-N 321.779 4.502 0 40 DJAB O=C(Nc1cccc2ncccc12)c1cc2cc(Cl)ccc2o1 9418374 FMMBIGYOQAABSP-UHFFFAOYSA-N 322.751 4.887 0 40 DJAB C1=C(c2ccccc2)CCN(Cc2cc(-c3ccccc3)no2)C1 12778871 VNFLTXYAXZZBEY-UHFFFAOYSA-N 316.404 4.631 0 40 DJAB CN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 15349395 QJPFHHYXZPUYST-UHFFFAOYSA-N 301.389 4.559 0 40 DJAB CCOC(=O)C(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 43504677 RKDWXWCPOIQZMM-UHFFFAOYSA-N 304.430 4.803 0 40 DJAB C[C@H]1CC(Nc2cc(F)ccc2SCC(F)F)C[C@H](C)O1 92171001 DXEVUBWTFVQQLX-UWVGGRQHSA-N 319.392 4.551 0 40 DJAB Cc1ccc(Cl)cc1C(=O)c1c(F)c(F)c(F)c(F)c1F 95916556 DRZTWCVBZUCEOT-UHFFFAOYSA-N 320.644 4.575 0 40 DJAB Cc1ccc(-c2nc(N3CCCC[C@H]3C)nc3ccccc23)cc1 95945537 OBSVDHWCDHMSAQ-MRXNPFEDSA-N 317.436 4.984 0 40 DJAB CC[C@@H](NC(=O)c1ccccc1OC(C)C)c1ccc(C)cc1 219742590 ZOMCERXFGLIZIA-GOSISDBHSA-N 311.425 4.663 0 40 DJAB C[C@@H](NC(=O)CCc1cccc2ccccc12)c1ccccc1 222656739 VMBIXHKIXWWGGS-MRXNPFEDSA-N 303.405 4.650 0 40 DJAB CC[C@@H](NC(=O)c1ccc(OC)c(Cl)c1)c1ccccc1C 223045512 USGLCYGUURPAMW-MRXNPFEDSA-N 317.816 4.538 0 40 DJAB COc1ccc2cc(-c3noc(Cc4cccs4)n3)ccc2c1 546977582 NMSQJZAESXGTJL-UHFFFAOYSA-N 322.389 4.551 0 40 DJAB CCCC[C@H](CC)C(=O)c1ccc(Br)c(OC)c1 575362373 XKLQRARNKAFJPB-NSHDSACASA-N 313.235 4.857 0 40 DJAB CCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(C)cc1 4567910 NPDDNFHIQBWRDC-ZZEZOPTASA-N 312.413 4.916 0 40 DJAB CC(C)[C@H](NC(=O)[C@H](c1ccccc1)C(C)C)c1ccccc1 4667895 XYDUVAQOHZKDBE-PMACEKPBSA-N 309.453 4.940 0 40 DJAB CCOc1cc(CNC(C)(C)C)ccc1OCc1cccs1 5019606 GBUOOOZXVXATJP-UHFFFAOYSA-N 319.470 4.614 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21 6232019 RDJFZLIOHFILKJ-HGZMWJMZSA-N 311.812 4.547 0 40 DJAB Cc1ccc(CN(Cc2cccnc2)Cc2cccs2)cc1C 13569699 BUCIJRYUPKTJCH-UHFFFAOYSA-N 322.477 4.962 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1cccc2ccccc12 13994408 KOHQYSOTSDAGHB-LJQANCHMSA-N 319.404 4.944 0 40 DJAB Clc1cc(-c2nc3ccccc3o2)ccc1Br 57351563 GEIGCUANHCIDKA-UHFFFAOYSA-N 308.562 4.911 0 40 DJAB C[C@H]1CCCCN1C(=O)c1ccc(-c2cccc(Cl)c2)o1 59843419 BBYXWCCNHLTJCQ-LBPRGKRZSA-N 303.789 4.615 0 40 DJAB Clc1ccc(Sc2cccc(Br)n2)cc1 69018777 PHDWOOIZHVIZDJ-UHFFFAOYSA-N 300.608 4.649 0 40 DJAB C[C@H](Sc1nnc(-c2ccccc2Cl)o1)c1cccnc1 69587898 PBNLBWDOXAMUHF-JTQLQIEISA-N 317.801 4.638 0 40 DJAB [C-]#[N+]c1ccc(Cl)cc1[C@@H](C)S(=O)(=O)c1ccc(C)cc1 103402466 PXUIYNLUNRJKPI-GFCCVEGCSA-N 319.813 4.734 0 40 DJAB CC[C@H](O)/C=C/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)O 256078961 LRWYBGFSVUBWMO-BPSQBKAQSA-N 318.457 4.964 0 40 DJAB O=C(COCc1ccccc1)c1ccc(Oc2ccccc2)cc1 575359052 QKPWRGVAHGXKBZ-UHFFFAOYSA-N 318.372 4.878 0 40 DJAB CC(C)=CCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1 1237125 KAHNNYCGRMOFDJ-UHFFFAOYSA-N 306.361 4.805 0 40 DJAB biogenic O=C(CCCC1CCCCC1)OCC(Cl)(Cl)Cl 1687350 VOCUFQUIUHSTPX-UHFFFAOYSA-N 301.641 4.650 0 40 DJAB C[C@H](Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccccc1 3428977 VUKOPIGOZQNQOY-LBPRGKRZSA-N 324.405 4.712 0 40 DJAB CC1(C)CCCC(C)(C)N1Cc1ccccc1Br 5762216 PRCNRCREQDCJTE-UHFFFAOYSA-N 310.279 4.992 0 40 DJAB C[C@@H](NC(=O)Nc1cccc2ccccc12)c1ccc(F)cc1 11003609 WPDIWYHGQWJEEI-CYBMUJFWSA-N 308.356 4.862 0 40 DJAB O=C1/C(=C/c2cccc(O)c2)c2ccccc2N1c1ccccc1 12548839 QOZVEOOCIQOWHQ-XMHGGMMESA-N 313.356 4.611 0 40 DJAB Cc1ccc(C)c(OCC(=O)Nc2cc(Cl)ccc2Cl)c1 13989426 MGMZRLMLIDBDRX-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB COc1ccccc1NC(=O)N[C@@H](CC(C)C)c1ccccc1 18173804 MZXJPESEVDPMTM-KRWDZBQOSA-N 312.413 4.604 0 40 DJAB CCc1nc(CSc2nc3ccc(Cl)cc3[nH]2)cs1 21864801 MIMILWXCGLURKA-UHFFFAOYSA-N 309.847 4.528 0 40 DJAB Cc1ccc([C@H](NC(=O)CCCc2cccs2)C2CC2)cc1 25160905 LBAUTJJYDGRPFL-IBGZPJMESA-N 313.466 4.647 0 40 DJAB Cc1cc(=O)n(Cc2c(Cl)cccc2Cl)c2ccccc12 27995819 IFLSYVJUWKTAJT-UHFFFAOYSA-N 318.203 4.665 0 40 DJAB O=C(/C=C/c1ccc(-c2ccccc2F)s1)Nc1ccccn1 40052403 ZFOYNAJIVJDESZ-PKNBQFBNSA-N 324.380 4.601 0 40 DJAB CCc1cc(N)cc(C)c1NC(=O)c1cc(Cl)ccc1Cl 45889033 UPSHNYDPYPOIHX-UHFFFAOYSA-N 323.223 4.699 0 40 DJAB Cc1cc(NC(=S)Nc2ccc(F)cc2C)ccc1Cl 71761254 DNVNAFXOUGYPED-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1cc(C[C@@H]2CCC[C@H]2NCc2cccc3ccccc23)on1 72395099 VTDSXUXGMNUZMU-LAUBAEHRSA-N 320.436 4.637 0 40 DJAB O=C(Nc1ccccc1C(F)(F)F)c1ccc(Cl)cc1F 102706052 QUKHSUHSRMJQSU-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cccc(F)c2C)c1 199713760 KKKKGQZOUKGYHO-UHFFFAOYSA-N 316.376 4.911 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)NCC1=CCCCC1 224315054 BKPMTMKSRKGUGF-UHFFFAOYSA-N 319.448 4.825 0 40 DJAB O=C(Oc1cccc2cccnc12)c1cc(Cl)ccc1Cl 177910 KRYZOHRJTWZSBV-UHFFFAOYSA-N 318.159 4.761 0 40 DJAB Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1C 363146 XXMHBNHMVOLWIA-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1cccs1 2150304 TYCOSENLZSUWDX-ZDUSSCGKSA-N 306.818 4.771 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1(c2ccccc2)CC1 2656670 QIXGMZZZTHSOOK-UHFFFAOYSA-N 306.192 4.664 0 40 DJAB CCCCCCOc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 4185398 GDAQWAAPKYPCOU-IRXDYDNUSA-N 317.473 4.764 0 40 DJAB Fc1ccc(Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 4473194 COALUDVCFGTJKO-UHFFFAOYSA-N 305.765 4.741 0 40 DJAB CCn1c2ccccc2c2cc(/C=C/c3cc[n+](C)cc3)ccc21 4932879 GVNCOQGNHMQADJ-UHFFFAOYSA-N 313.424 4.809 0 40 DJAB Cc1ccc(NC(=O)Cc2coc3cc(C)c(C)cc23)c(C)c1 5558598 AFRVCFODSJKRSO-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB O=C1c2cccc3cccc(c23)N1Cc1ccc(Cl)cc1F 5945671 YWURUHOHVNPQTA-UHFFFAOYSA-N 311.743 4.793 0 40 DJAB Cc1nc(-c2ccsc2)sc1C(=O)Nc1ccc(F)cc1 7401839 KXMSAKLIYTZGIL-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB Cc1cccc(NC(=O)c2ccc(N3CCCCC3)cc2)c1C 7504765 UAXZRKHLGKWTIH-UHFFFAOYSA-N 308.425 4.546 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)c(C)c1 8041690 CGFFKNKXEVOJHA-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)CCc2ccccc2)c(C)c1 13820316 NIMKSEUZFDMLHU-INIZCTEOSA-N 312.482 4.611 0 40 DJAB Cc1ccccc1Nc1ncccc1C(=O)Nc1ccc(F)cc1 22053908 LYHYCAOQDXOOSF-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB C[C@H](Sc1ccc(Cl)cc1)c1nc(-c2ccco2)no1 29738111 INKOEXUVIVSWLJ-VIFPVBQESA-N 306.774 4.836 0 40 DJAB O=C(CCCC1CCCCC1)c1ccc(C2OCCO2)s1 43210372 QQQAUJHTELOSNC-UHFFFAOYSA-N 308.443 4.727 0 40 DJAB CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC 44963998 FTBJKONNNSKOLX-LPYKTLRWSA-N 316.485 4.659 0 40 DJAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCCC2 222900518 OKSYFHMNGBGSRS-CYBMUJFWSA-N 313.828 4.710 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccc3c(c2)CCC3)cc1 223257330 VNYPPJQMIUGUBJ-AWEZNQCLSA-N 310.466 4.531 0 40 DJAB Cc1ccc(C(=O)NCCCc2cccc3ccccc23)cc1C 223279236 ZQQOVPBYPMZKRL-UHFFFAOYSA-N 317.432 4.819 0 40 DJAB Cc1ccc(NC(=O)CCc2c(Cl)cccc2Cl)cc1 225343875 LQCXYFGMHBEOPB-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB CC(C)Oc1ccccc1NC(=S)Nc1ccc(Cl)cc1 225466034 YWHLJCPOMHSEEM-UHFFFAOYSA-N 320.845 4.936 0 40 DJAB CCOc1ccc(NC(=O)C2(C)CCCC2)cc1C(F)(F)F 225787354 PJQFOXGAYWEZKK-UHFFFAOYSA-N 315.335 4.623 0 40 DJAB O=C(c1ccc(Cl)cc1)c1ccc(CN2CCCCC2)cc1 2514507 MBGUQEKGDXYFSY-UHFFFAOYSA-N 313.828 4.557 0 40 DJAB CCN(CC(=O)Nc1ccc(C)cc1)c1cccc2ccccc12 3321752 DVNHVQVZHWUTQP-UHFFFAOYSA-N 318.420 4.613 0 40 DJAB C[C@@H]1Cc2ccccc2N1Cc1cnc(-c2ccccc2)s1 3327939 GTJXYSJCAPXTPI-CQSZACIVSA-N 306.434 4.761 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)NC1CCCCC1 3359295 YJAYQKDUXNYAPD-UHFFFAOYSA-N 308.853 4.919 0 40 DJAB COc1ccccc1Nc1nc2ccc(SC)cc2s1 5087638 VWLYLAVBNSHHOL-UHFFFAOYSA-N 302.424 4.770 0 40 DJAB C[C@H]1CCC[C@H](C)N1C(=O)CC(c1ccccc1)c1ccccc1 6253462 UALMAMFREKWKOW-ROUUACIJSA-N 321.464 4.998 0 40 DJAB C[C@@H](NC(=O)c1ccc(-c2ccccc2F)o1)c1cccs1 14248452 ZUNNRBHQVROXOX-LLVKDONJSA-N 315.369 4.638 0 40 DJAB Fc1ccc([C@@H]2CCCN2Cc2cc(F)cc3cccnc23)cc1 25938103 ARSJFZADYFPQAQ-IBGZPJMESA-N 324.374 4.850 0 40 DJAB COc1ccccc1OCc1coc(-c2cccc(Cl)c2)n1 26776783 GPJLJZGPJUUPIM-UHFFFAOYSA-N 315.756 4.583 0 40 DJAB CC(C)c1ccccc1O[C@H](C)C(=O)Nc1cccc(Cl)c1 38753260 JIHFWKODYXSWMR-CYBMUJFWSA-N 317.816 4.869 0 40 DJAB Cc1cccc([C@@H]2N[C@@H](c3cccc(C)c3)[C@@H](C)C(=O)[C@@H]2C)c1 55487218 AHESAKCLGLIIOI-XNFNUYLZSA-N 307.437 4.530 0 40 DJAB CC(C)c1cccc(NC(=S)Nc2cc(F)cc(F)c2)c1 71760730 JXQUCKYPHCJBEF-UHFFFAOYSA-N 306.381 4.897 0 40 DJAB CSc1cccc(C(=O)c2ccc(C)c(Br)c2)c1 95917215 IBROPUQYJXHHPY-UHFFFAOYSA-N 321.239 4.710 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(C)c(C)c2)cc1 113968801 XGGXRLZNUCJBPB-IBGZPJMESA-N 311.425 4.662 0 40 DJAB CCOc1ccc(NC(=O)C2(c3cccc(C)c3)CCCC2)cc1 225508779 YDDRBFSXJNRCSQ-UHFFFAOYSA-N 323.436 4.844 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 2049238310 FBMMXOLGRMTVQU-PLSOZZDPSA-N 316.485 4.803 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(O)c1 363027 NEOHRUKOTJXCOE-UHFFFAOYSA-N 317.388 4.553 0 40 DJAB O=C(NCCCCc1ccccc1)C1(c2ccccc2)CCCC1 2512674 RHHNCHZKIMCZHX-UHFFFAOYSA-N 321.464 4.638 0 40 DJAB CSc1nc(-c2ccc(C)cc2)nc2c1Cc1ccccc1O2 2691148 WDBXNNMBQOYKAN-UHFFFAOYSA-N 320.417 4.870 0 40 DJAB Cc1c(C(=O)OCc2cccc(Cl)c2)oc2ccccc12 3281917 VMUMCXJZNUIKPH-UHFFFAOYSA-N 300.741 4.752 0 40 DJAB Cc1cccc(C(=O)NCCc2ccc(Cl)cc2Cl)c1C 3428131 BTANPIRWELLSQJ-UHFFFAOYSA-N 322.235 4.583 0 40 DJAB CC1=C(C)[C@@H](c2cn(C)c3ccccc23)N(C2CCCCC2)C1=O 4747637 PKCMAEBJKUJFSS-FQEVSTJZSA-N 322.452 4.731 0 40 DJAB O=C(Nc1ccc2c(c1)CCC2)c1cc(Cl)ccc1Cl 5611201 NQEAJCYNDFRJDI-UHFFFAOYSA-N 306.192 4.734 0 40 DJAB C[C@@H](SCCC(=O)Nc1cccc(F)c1)c1ccccc1 32778755 QXGKVKDJMLPSQE-CYBMUJFWSA-N 303.402 4.649 0 40 DJAB Cc1noc([C@@H](C)SCc2ccc(Cl)c(Cl)c2)n1 72272734 AOFLWXLPWXVRHW-SSDOTTSWSA-N 303.214 4.679 0 40 DJAB Cc1cc(Nc2ccc(C(=O)O)cc2)c2c(C)ccc(C)c2n1 78401580 VKLGJEPHKDTRSL-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB Cc1csc(CN(C2CC2)[C@@H](C)c2ccccc2Cl)n1 78971059 OFYPUNGOQCOSGZ-LBPRGKRZSA-N 306.862 4.831 0 40 DJAB Cc1ccc(S[C@H](Cc2cccc3ccccc23)C(=O)O)cc1 225049499 SLCKOEQFSXNMBY-LJQANCHMSA-N 322.429 4.936 0 40 DJAB CC[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccccc1C 225079678 QRPPBCSBITZMTO-INIZCTEOSA-N 305.780 4.669 0 40 DJAB COc1cccc(NC(=O)CCc2ccc(Cl)cc2Cl)c1 225367124 CNUUAXLPLFPWAM-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB CCCC[C@@](C)(OC)C(=O)Nc1cc(C)c(OC(C)C)c(C)c1 225620688 ABOHLHFRORPNCF-LJQANCHMSA-N 321.461 4.624 0 40 DJAB CCCC[C@](C)(OCCC)C(=O)Nc1cc(C)c(OC)c(C)c1 225746602 NFJLZNGVPBRJJK-IBGZPJMESA-N 321.461 4.626 0 40 DJAB Cc1cc2n(n1)[C@@H](c1c[nH]c3ccccc13)Nc1c(C)cccc1-2 818090 HGHUFSDYCIZJLQ-FQEVSTJZSA-N 314.392 4.621 0 40 DJAB CCC(CC)C(=O)O[C@H](C)COc1ccc([C@@H](C)CC)cc1 1583850 FIFWFKIGYOLAOC-LSDHHAIUSA-N 306.446 4.947 0 40 DJAB CNc1ccccc1C(C)(C)c1cc(-c2ccc(F)cc2)no1 3204161 RGXQSTAXYTZFAH-UHFFFAOYSA-N 310.372 4.848 0 40 DJAB O=C(Nc1ccc(OCCc2ccccc2)cc1)c1ccccc1 12137980 JQXSVIYADBZFIN-UHFFFAOYSA-N 317.388 4.560 0 40 DJAB CN(C(=O)c1cc2c(ccc3ccccc32)o1)c1ccccc1 13649772 LSNOWZXYDSDGFQ-UHFFFAOYSA-N 301.345 4.863 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccccc2Cl)cc1 13816083 KUXURKNWVJBJHT-GFCCVEGCSA-N 304.846 4.696 0 40 DJAB CCN(CC)c1ccc(NCCOc2ccc(C)c(C)c2)cc1 19738574 JKCNBBYLQFHJIK-UHFFFAOYSA-N 312.457 4.641 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)c1 22524557 LZTMNBXXSPGYQE-INIZCTEOSA-N 311.425 4.833 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)c1sccc1-n1cccc1 25153361 PQLKDJBDTKGNBT-UHFFFAOYSA-N 320.776 4.584 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C)c1C 30867923 OFPWGYZKIQTRIN-IBGZPJMESA-N 311.425 4.716 0 40 DJAB C[C@@H](N[C@H](C)c1ccccc1Br)c1ccsc1 50340939 CDEUGZHQUFQCFZ-GHMZBOCLSA-N 310.260 4.922 0 40 DJAB CCOC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 72193627 OGTKLUNGPFQWFR-GQCTYLIASA-N 311.164 4.830 0 40 DJAB CCN(Cc1ccccc1)c1ccc(Br)cc1F 95915715 NYUQPBUJRRALJA-UHFFFAOYSA-N 308.194 4.615 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C)cc1C 113951593 JKPCCORPPNQKBR-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB COc1cc(C)c([C@@H](C)NC(=O)c2ccccc2)cc1C(C)C 223262170 WPPIOCDMOPBFRO-OAHLLOKOSA-N 311.425 4.618 0 40 DJAB Cc1ccc(Cl)cc1C(=O)CCCCCBr 382697824 LZHXLWRBQWUCHX-UHFFFAOYSA-N 303.627 4.786 0 40 DJAB O=C(c1ccccc1-c1ccccc1)C(F)(F)C(F)(F)F 575242808 OBJOHGQHOGHZSW-UHFFFAOYSA-N 300.226 4.734 0 40 DJAB Cc1cc(C)cc(OC(=O)COc2cc(C)ccc2C(C)C)c1 45043 LALFZSLNKZCFHX-UHFFFAOYSA-N 312.409 4.720 0 40 DJAB Clc1ccc2c(NCc3ccccc3Cl)ncnc2c1 1405689 JMYBUGPTWFOBHN-UHFFFAOYSA-N 304.180 4.549 0 40 DJAB Clc1c(-c2nnc3n2CCCCC3)sc2ccccc12 3299400 RRSKULFYMOHAAL-UHFFFAOYSA-N 303.818 4.540 0 40 DJAB CC(=O)N1c2cc(C)ccc2[C@](C)(c2ccccc2)CC1(C)C 4737126 ADELZKGDLKHXIV-NRFANRHFSA-N 307.437 4.836 0 40 DJAB CC(C)CNCc1ccccc1OCc1ccc(Cl)cc1 6883660 DJDWCWMFBUGGRW-UHFFFAOYSA-N 303.833 4.665 0 40 DJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1 8500128 RMPUDTRMWMGYEP-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1c(C)cccc1C 11637281 BUMLVFZZEMLGFQ-SFHVURJKSA-N 311.425 4.716 0 40 DJAB O=C(c1ccccc1)N(Cc1cccs1)c1ccc(F)cc1 20896857 SXKAKMZAIVDVGA-UHFFFAOYSA-N 311.381 4.734 0 40 DJAB CCOc1ccc2ccccc2c1CNCCc1ccc(F)cc1 22074682 JGDAYTNTRLTUFW-UHFFFAOYSA-N 323.411 4.710 0 40 DJAB Clc1ccc(-n2nc(-c3cccc(Cl)c3)nc2Cl)cc1 22125345 MPOQTSAPGKMHAO-UHFFFAOYSA-N 324.598 4.895 0 40 DJAB Cc1oc(C)c(C(=O)N[C@@H](C)c2cccc3ccccc23)c1C 32808770 ZATHKSFUMDNRBE-ZDUSSCGKSA-N 307.393 4.849 0 40 DJAB CCCN(C(=O)Nc1ccccc1F)[C@H]1CCc2ccccc21 58355397 AIGOYJCOOQREKJ-SFHVURJKSA-N 312.388 4.757 0 40 DJAB CC(C)CNc1nc(-c2cccc(Br)c2)cs1 70135854 WSNSLNIKFLACBJ-UHFFFAOYSA-N 311.248 4.641 0 40 DJAB in-vitro Nc1nc(-c2ccccc2Cl)cc(-c2ccccc2Cl)n1 71977812 PXDSAZSUAVQNLH-UHFFFAOYSA-N 316.191 4.700 0 40 DJAB C[C@H](N[C@@H]1CCSc2ccc(Cl)cc21)c1cncc(F)c1 95421076 OGYJXZRTULVSHY-ZUZCIYMTSA-N 322.836 4.762 0 40 DJAB CC(C)[C@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 104043864 CUAPOKOMVLIWIW-UQVNRYHBSA-N 314.469 4.635 0 40 DJAB Fc1cc(Cl)ccc1OCOc1ccc(Cl)cc1F 2362803777 JLGJIYRPWXZALD-UHFFFAOYSA-N 305.107 4.687 0 40 DJAB Cc1ccc2oc(-c3cccc(NC(=O)CC(C)C)c3)nc2c1 133600 LWKRCSKNPGRDPC-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB CCCOc1ccccc1CCN1CCCC[C@H]1c1cccnc1 2087508 CXMQRCPGLWUBHZ-FQEVSTJZSA-N 324.468 4.640 0 40 DJAB biogenic O=c1oc2ccccc2c(-c2ccc(O)cc2)c1-c1ccccc1 2573940 NOUMRWQPMYVMQE-UHFFFAOYSA-N 314.340 4.833 0 40 DJAB C[C@@H](NC(=O)[C@@H]1CCCc2ccccc21)c1ccc(Cl)cc1 12903846 GZMRKUDSKLHDHG-FZKQIMNGSA-N 313.828 4.637 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2F)cc1Cl 13787416 PROHDKNXCUIMET-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC[C@@H]1CCCCN1C(=S)Nc1ccc(Cl)c(Cl)c1 13829299 AEZHVYCSWUUPGX-LLVKDONJSA-N 317.285 4.955 0 40 DJAB COc1cccc(CN[C@H](C)c2cccc3ccccc23)c1OC 22787588 MCOGFDMCYSLUBQ-OAHLLOKOSA-N 321.420 4.708 0 40 DJAB CCCNc1ncccc1[C@H]1CCCCN1Cc1ccccc1 72213161 PIKDSEKFDGLOJQ-LJQANCHMSA-N 309.457 4.631 0 40 DJAB O=C(c1ccsc1)N1CCCC[C@@H](c2ccc(Cl)cc2)C1 206879434 STOVVSPHRJOSKX-CQSZACIVSA-N 319.857 4.811 0 40 DJAB CCCC[C@@H](CC)CNC(=O)CSCc1ccc(C)cc1 223399237 VTQBLBRNKKNJNW-MRXNPFEDSA-N 307.503 4.561 0 40 DJAB CCCCn1c(C)c(CNC)c2cc(O[C@H](C)CC)ccc21 223760964 PGTQUZOOFVWVEA-CQSZACIVSA-N 302.462 4.647 0 40 DJAB Cc1cccc(NC(=S)NCCCSC2CCCCC2)c1 225589435 TXPDSOHYLPNPOO-UHFFFAOYSA-N 322.543 4.737 0 40 DJAB Cc1c(-c2ccccc2)[nH]c2ccc(C(F)(F)F)cc2c1=O 685938588 PNRUMBLWKSLWDG-UHFFFAOYSA-N 303.283 4.522 0 40 DJAB C[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 1018274 BKPQKNFSECMXFM-QGZVFWFLSA-N 315.416 4.774 0 40 DJAB Cc1cccc(C(=O)CCc2cccc(Br)c2)c1C 2516713 ZMWPLGFJPCKMJX-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB CCc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(C)c3n2)cc1 2741141 KICOEZNMMUTVDJ-UHFFFAOYSA-N 319.330 4.525 0 40 DJAB CN(Cn1c(=S)oc2ccc(Cl)cc21)C1CCCCC1 3287264 BMRIMGOGSBNCON-UHFFFAOYSA-N 310.850 4.839 0 40 DJAB O=C(Nc1cccc2ccccc12)c1ccc2ncsc2c1 3430656 YODYJFNGTIVQNH-UHFFFAOYSA-N 304.374 4.702 0 40 DJAB Cc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)c(O)c1 8378735 YDGTUBHCGIZXBV-UHFFFAOYSA-N 321.376 4.532 0 40 DJAB Cc1ccc(C)c(Cn2c(-c3nnc(C)o3)cc3ccccc32)c1 9573847 VHZJXHXUADSLDG-UHFFFAOYSA-N 317.392 4.665 0 40 DJAB COc1cc(OC)cc(Oc2ccnc3cc(Cl)ccc23)c1 12553477 FXOJUTWEEWLUAS-UHFFFAOYSA-N 315.756 4.698 0 40 DJAB CSc1ccc(Cl)c(C(=O)N[C@@H](C)c2cccs2)c1 12817773 IMFJBNAQAIBVDT-VIFPVBQESA-N 311.859 4.614 0 40 DJAB COc1ccc(C)cc1NC(=S)Nc1cccc(Cl)c1C 13790047 AXKHXQOORYAEAM-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB CC(C)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1 15509411 HELPJBSFWFGPMP-UHFFFAOYSA-N 313.372 4.551 0 40 DJAB CCCCSc1c(O)c2ccccc2c2oc(=O)sc12 16639401 CAMBJDXWROYUBR-UHFFFAOYSA-N 306.408 4.606 0 40 DJAB C[C@H](Cc1ccccc1)n1c(-c2ccccc2)c[n+]2ccccc12 16931287 IKZIMEMGUGPDCU-GOSISDBHSA-N 313.424 4.698 0 40 DJAB CCc1ccc(Cc2nnc(SCc3ccccc3)o2)cc1 20197059 RBXRQIGAISPSMT-UHFFFAOYSA-N 310.422 4.515 0 40 DJAB COc1ccc(F)cc1-c1csc(NC2CCCCC2)n1 22504195 GVCUJHIZEUCHAY-UHFFFAOYSA-N 306.406 4.702 0 40 DJAB O=C(c1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1F 94183978 IWXZRUJBDZQTAZ-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB COc1ccc(Nc2nc(Cc3ccsc3)cs2)c(F)c1 96124523 NXZJPJGEHZISPB-UHFFFAOYSA-N 320.414 4.687 0 40 DJAB O[C@H](CN1C=CCc2ccccc21)c1ccc(Cl)cc1Cl 103060509 SURZAHRCOBVXOC-QGZVFWFLSA-N 320.219 4.603 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 118914823 CZNYAUISFXWYCE-QKSWPAOXSA-N 318.501 4.595 0 40 DJAB Cc1cc(C)c2oc(-c3cc(-n4cccc4)cc(C)c3O)nc2c1 226281809 IKOVCZWXKFJLNK-UHFFFAOYSA-N 318.376 4.916 0 40 DJAB Cc1ccc2cc(Cl)cc(C(=O)Nc3cccc(F)c3)c2n1 1521389633 GVMSMDDVFHHKRR-UHFFFAOYSA-N 314.747 4.588 0 40 DJAB Cc1ccc(C(=O)CSc2ccc3ccccc3n2)c(C)c1 327809 TVSMWZDCCQCOOM-UHFFFAOYSA-N 307.418 4.827 0 40 DJAB Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)cs2)cc1 1415019 YYGBQPKVPOGMJC-UHFFFAOYSA-N 309.394 4.763 0 40 DJAB Cc1ccc(NC(=O)[C@@H](Nc2ccccc2)c2ccccc2)cc1 3327115 AASLYBMLLLNNCD-FQEVSTJZSA-N 316.404 4.787 0 40 DJAB CCOc1ccccc1NC(=O)c1cc(SC)ccc1Cl 3431237 ZMFOTIUGMYPVGH-UHFFFAOYSA-N 321.829 4.713 0 40 DJAB CCc1ccc(N(C(=O)Nc2cccc(C)c2)C2=NCCC2)cc1 4570556 CXDHRWJMJPQFJY-UHFFFAOYSA-N 321.424 4.788 0 40 DJAB CCc1cc(=O)oc2cc3c(cc12)CCC1(CCC(C)CC1)O3 5424049 SFPOKKSFLBAWTK-UHFFFAOYSA-N 312.409 4.629 0 40 DJAB Cc1ccccc1NC(=O)c1ccccc1OCc1ccccc1 7609838 JQNVQASKZAVBBJ-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB CC(C)Oc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1 8570369 CDIURHSUECTKKQ-UHFFFAOYSA-N 314.772 4.844 0 40 DJAB CC(C)Cn1c(-c2ccc(Br)cc2)c[nH]c1=S 13135526 AWLKTAVLOGNGLF-UHFFFAOYSA-N 311.248 4.631 0 40 DJAB Cc1ccccc1NC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 16504273 GFXWNOZRKOQALQ-CYBMUJFWSA-N 318.420 4.853 0 40 DJAB CCCCSc1ccc(NC(=O)c2cccc(F)c2)cc1 30953751 IFQVPLWAVKYXOP-UHFFFAOYSA-N 303.402 4.970 0 40 DJAB CCOc1ccc(CN(C)C(=O)c2cccc3ccccc23)cc1 36147335 FCNCPWNAWFLBCX-UHFFFAOYSA-N 319.404 4.511 0 40 DJAB COc1cc(CNc2ccc(C)cc2C)cc(Cl)c1OC 37509639 MFLJOZWBDMHNHP-UHFFFAOYSA-N 305.805 4.586 0 40 DJAB c1ccc(-c2cnc(CSc3nncc4ccccc34)o2)cc1 40494201 YWFIPDLRUAXOMA-UHFFFAOYSA-N 319.389 4.577 0 40 DJAB CCOc1ccc2nc(C)cc(Nc3ccc(C(C)=O)cc3)c2c1 41127711 MOFRQHVSXMOBCA-UHFFFAOYSA-N 320.392 4.888 0 40 DJAB Cc1cc(NC(=S)Nc2ccc(F)c(Cl)c2)ccc1F 71326146 GCGKHXTZSJLGJM-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1ccc(NC(=S)Nc2c(C)cccc2Cl)cc1F 71761697 IHDXXZPQOMYRFL-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CC(C)N(Cc1cccnc1)Cc1ccc(Cl)c(Cl)c1 89869612 ZKWWZOKRTHMDGK-UHFFFAOYSA-N 309.240 4.799 0 40 DJAB CC(C)n1cc([C@H](C)N[C@H](c2cc(F)ccc2F)C2CC2)cn1 95423505 OJHHHJACNCQITD-SGTLLEGYSA-N 319.399 4.544 0 40 DJAB COc1ccc(CNc2ccc(F)c(Cl)c2)cc1Cl 105867836 DREULIVSGANJSA-UHFFFAOYSA-N 300.160 4.753 0 40 DJAB CC[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccc(C)cc1C 223118294 ATGTXMAKRBFPSM-KRWDZBQOSA-N 319.807 4.977 0 40 DJAB CC[C@H](NC(=O)Cc1ccc(Cl)cc1F)c1ccccc1C 223254443 PGNBKBMJKLVEFY-KRWDZBQOSA-N 319.807 4.598 0 40 DJAB CC(C)c1ccccc1NC(=O)COc1cccc2c1CCCC2 224751154 TZPTVNSVEJYJSS-UHFFFAOYSA-N 323.436 4.706 0 40 DJAB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1 225698019 DXHRPLPAKLSWQQ-HNAYVOBHSA-N 321.461 4.788 0 40 DJAB Nc1ccc([C@]2(c3ccccc3)Nc3ccccc3S2)cc1 1666439 ANAUABFZCXIGOW-LJQANCHMSA-N 304.418 4.688 0 40 DJAB Cc1cccc(NC(=O)Cc2c(Cl)cccc2Cl)c1C 3482187 HMMXXRSKXIJIDL-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB CC[C@H](C)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21 6294600 VRXLHCZYSHBJBV-HNNXBMFYSA-N 308.425 4.682 0 40 DJAB Cc1cccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1 6881677 ZGWSPYILXIEKFS-GXDHUFHOSA-N 309.390 4.620 0 40 DJAB CC(C)c1ccccc1OCC(=O)Nc1ccc(F)c(Cl)c1 10321482 LGLBZYINFXKOTK-UHFFFAOYSA-N 321.779 4.620 0 40 DJAB Cc1ccc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 10325974 GREVCEWEEYMPFI-UHFFFAOYSA-N 307.315 4.585 0 40 DJAB Cc1c(C(=O)N[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)oc2ccccc12 12779270 LMOJECWZJBKWAK-GQWAEJPESA-N 311.425 4.686 0 40 DJAB COc1ccc(C)cc1NC(=S)Nc1ccc(C)c(Cl)c1 13789838 CZRZSSYRWPEVJA-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB Cc1nc(N2CCCCC2)ccc1[C@@H]1CCCCN1CC(C)C 72219302 NUTJHFOKJSZAFK-IBGZPJMESA-N 315.505 4.563 0 40 DJAB CCCCc1nc(C)sc1C(=O)Nc1cccc2[nH]ccc12 72405276 YCNQIOYDFMDWGY-UHFFFAOYSA-N 313.426 4.528 0 40 DJAB FC(F)(F)c1cc(Cl)nc2c(Br)cccc12 75895712 ZBNHABPTEUUBDK-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB C[C@@H](c1ccc(C(F)(F)F)cc1)[S@](=O)c1cccc(F)c1 97013261 KLQKMNQTEWPKRH-CHNSCGDPSA-N 316.319 4.713 0 40 DJAB O=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccc(F)cc12 199720928 UFVGBDZHHJPZIO-UHFFFAOYSA-N 307.246 4.557 0 40 DJAB O=C(c1ccsc1)N1CCCC[C@H](c2ccc(Cl)cc2)C1 206879477 STOVVSPHRJOSKX-AWEZNQCLSA-N 319.857 4.811 0 40 DJAB CCOC(=O)c1ccc(/C=C(\C)c2ccc3ccccc3n2)o1 585079673 RLLBNMWCGWWDLK-OUKQBFOZSA-N 307.349 4.565 0 40 DJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCCC1 341704 DYTAOBAZJXEAEP-UHFFFAOYSA-N 305.727 4.878 0 40 DJAB CCC[C@@](O)(c1ccccc1)[C@H](c1ccccc1)c1ccccn1 1670649 ZAESWXHOQHZALA-FGZHOGPDSA-N 317.432 4.901 0 40 DJAB c1cc(CNc2ccc3c(c2)ncn3C2CCCCC2)ccn1 2347795 FFYDHRUQCMCORE-UHFFFAOYSA-N 306.413 4.549 0 40 DJAB Clc1ccc(-c2csc3nnc(-c4ccccc4)n23)cc1 6229434 KJFOEFHXPABURG-UHFFFAOYSA-N 311.797 4.778 0 40 DJAB Cc1cccc(Nc2ncccc2C(=O)Nc2cccc(F)c2)c1 22072203 AVYSCKLVSZKXBK-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB CN(C(=O)CC(c1ccccc1)c1ccccc1)C1CCCCC1 38752316 KFJBEZHOLBAGHC-UHFFFAOYSA-N 321.464 5.000 0 40 DJAB CCc1ccc(CN[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1 72276803 QELPSOZXXMIDPH-IBGZPJMESA-N 307.441 4.612 0 40 DJAB c1csc(-c2cnc(-c3ccncc3)nc2-c2ccsc2)c1 72342895 NTZYAZXPZWGZHE-UHFFFAOYSA-N 321.430 4.996 0 40 DJAB C[C@H](N[C@H](C)c1ccc(Cl)c(Cl)c1)c1nccs1 80267465 PIJWKFVFVXBWJZ-BDAKNGLRSA-N 301.242 4.862 0 40 DJAB CC(C)(C)[C@@H]1CCc2c(sc3[nH]c(=S)sc(=N)c23)C1 102486566 BTKACNRFFTWMJT-SSDOTTSWSA-N 310.513 4.651 0 40 DJAB Cc1ccc(C(C)C)c(OCC(=O)NCCC2=CCCCC2)c1 222675059 CIWKZSHUENLPQR-UHFFFAOYSA-N 315.457 4.504 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)C2(c3ccccc3)CCCC2)cc1 223626797 XWGMROJYBVOASE-QGZVFWFLSA-N 307.437 4.684 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NC(C)(C)CC(C)(C)C 224450736 LWGYROGBXWDCQN-QGZVFWFLSA-N 319.489 4.792 0 40 DJAB CNc1cc(C)c2oc(-c3cccc(Br)c3)nc2c1 226270449 LRTZZCBTKCBCFM-UHFFFAOYSA-N 317.186 4.607 0 40 DJAB Nc1cccc(Cl)c1NC(=O)c1ccc(-c2ccccc2)cc1 226359134 GQVOFXCWXJCILT-UHFFFAOYSA-N 322.795 4.842 0 40 DJAB C/C=C(\CC[C@@H]1NCC[C@@H]2c3ccccc3N[C@@H]12)[Si](C)(C)C 263603635 NSHWEQKTJYYKNJ-UENAMFMDSA-N 314.549 4.530 0 40 DJAB Cc1cc(C)c(-[n+]2ccn(C34CC5CC(CC(C5)C3)C4)c2)c(C)c1 575629776 OPEVKXCSWUNNLH-UHFFFAOYSA-N 321.488 4.615 0 40 DJAB CCC(=O)N1CCC[C@@H]1c1cc(Nc2ccc(C)cc2)cc(C)n1 2037834513 MENROBXBMSOBCW-LJQANCHMSA-N 323.440 4.516 0 40 DJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1F 259749 KYJHSHHUDHTPJY-UHFFFAOYSA-N 303.336 4.649 0 40 DJAB Nc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)nc1 480507 ITWYRTVROPSBKD-UHFFFAOYSA-N 305.617 4.775 0 40 DJAB O=C(C[C@H](c1ccccc1)[C@@H]1C(=O)C12CCCC2)c1ccccc1 1709215 HWFIOGSMSFHEIV-UYAOXDASSA-N 318.416 4.803 0 40 DJAB Clc1ccc(-c2nnc(-c3ccccc3)c3conc23)cc1 5775590 JPXWIGWAUPGZAJ-UHFFFAOYSA-N 307.740 4.605 0 40 DJAB Clc1ccc([C@@H](SC2=NCCCN2)c2ccccc2)cc1 7760034 HXOUAVXMXCBSPO-INIZCTEOSA-N 316.857 4.512 0 40 DJAB Cc1ccc(CC(=O)Nc2ccc3c4c(cccc24)CC3)cc1C 10702787 OSRCYQFFAMYMOQ-UHFFFAOYSA-N 315.416 4.736 0 40 DJAB CCOc1ccc2c(c1)sc1nc(-c3ccc(OC)cc3)cn12 12555231 HNBJNWRUTGZOHZ-UHFFFAOYSA-N 324.405 4.623 0 40 DJAB CSc1ccc([C@@H](C)NC(=O)c2ccc(F)cc2Cl)cc1 31694084 OPJUHZIKGBJCTB-SNVBAGLBSA-N 323.820 4.692 0 40 DJAB Cc1n[nH]c(C)c1CCCCOc1cccc(Cl)c1Cl 58159008 PVPYXVFYVSCHFS-UHFFFAOYSA-N 313.228 4.735 0 40 DJAB C/C=C(/CC[C@H]1NCCc2c1[nH]c1ccccc21)[Si](C)(C)C 195441666 MWWNDHSQBOESHH-PHHWEUELSA-N 312.533 4.959 0 40 DJAB c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1 384754 HFILQMLLLHVSOR-UHFFFAOYSA-N 315.401 4.934 0 40 DJAB O=C(COc1ccccc1F)Nc1ccc(-c2ccccc2)cc1 5859658 UEPPIEWDPRSZDJ-UHFFFAOYSA-N 321.351 4.510 0 40 DJAB Cc1cccc(OCCC(=O)Nc2cccc3ccccc23)c1 6867666 XABSBXCELPXRSA-UHFFFAOYSA-N 305.377 4.556 0 40 DJAB Cc1ccc(NC(=O)CCC(=O)c2ccc3ccccc3c2)cc1 7944227 MESWREHHYVIVKD-UHFFFAOYSA-N 317.388 4.750 0 40 DJAB Cc1ccc(C(=O)Nc2ccccc2N2CCC(C)CC2)cc1C 9892049 MAOPGAMTBLFSSX-UHFFFAOYSA-N 322.452 4.792 0 40 DJAB O=C1Nc2ccccc2[C@H]1Cc1ccc(-c2ccccc2Cl)o1 15017074 HPVYSAOMKQLRCX-OAHLLOKOSA-N 323.779 4.878 0 40 DJAB O=C(Nc1ccccc1Oc1ccccc1Cl)C1CCC1 21707134 GXTNEKSRYYXXOY-UHFFFAOYSA-N 301.773 4.871 0 40 DJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1c(Cl)cccc1Cl 30847892 JLEXPSOFZORZQQ-NSHDSACASA-N 324.207 4.708 0 40 DJAB C[C@H](c1ccccc1)N(C)C(=O)Nc1ccc(OC(F)F)cc1 48325868 ZBHJAAUPKXXANI-GFCCVEGCSA-N 320.339 4.513 0 40 DJAB COc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1C 72206557 XEWDAJXENGDSKR-LBPRGKRZSA-N 323.864 4.661 0 40 DJAB COc1ccccc1NC(=O)CCc1c(Cl)cccc1Cl 225345356 QYTCBJFJHXXGCM-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB Cc1ccc(Oc2ccccc2OCC[C@H]2CCCN2C)cc1 585266222 POYRTBGGUJLQBX-QGZVFWFLSA-N 311.425 4.650 0 40 DJAB FC(F)(F)c1cccc(CSc2ncnc3ccccc23)c1 254238 YCWOAPWXFDOUEO-UHFFFAOYSA-N 320.339 4.941 0 40 DJAB C[C@@H](CCCN1CCCC1)Nc1ccnc2cc(Cl)ccc12 1666887 FGEYLHAWJDNMTO-AWEZNQCLSA-N 317.864 4.565 0 40 DJAB CC(=O)Nc1c(Cl)cc2c(c1Cl)Cc1cc(F)ccc1-2 1724355 LHULRCFXASXHCI-UHFFFAOYSA-N 310.155 4.662 0 40 DJAB CSc1ccc(Cl)c(C(=O)Oc2ccc(C)c(C)c2)c1 3249347 QOCQMIIOGYKOFP-UHFFFAOYSA-N 306.814 4.898 0 40 DJAB Cc1ccc(-c2csc3ncnc(N4CCC[C@H](C)C4)c23)cc1 3287014 YXRYIHBNJXCVPS-AWEZNQCLSA-N 323.465 4.903 0 40 DJAB COc1ccc(CNCC[C@@H](CCC(C)C)c2ccco2)cc1 4088496 BHQUGPAQAFOGLE-GOSISDBHSA-N 315.457 4.988 0 40 DJAB biogenic CCCCN(C)Cc1c(-c2ccc(C)cc2)nc2sccn12 4566802 FQSMGJRCJJMTFA-UHFFFAOYSA-N 313.470 4.603 0 40 DJAB C/C(=C\c1ccccc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 6279460 PMHRNTRZPHVMPU-VAWYXSNFSA-N 321.298 4.627 0 40 DJAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1Cl 6341058 MZMPTAUGAIWFTO-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB Cc1nc2ccccc2c(O)c1CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 8662402 FNTCDBLZRDMCFV-BTYIYWSLSA-N 324.468 4.649 0 40 DJAB O=C(CC1CCCCC1)NC1c2ccccc2-c2ccccc21 9315216 OWJNPPGQKSWAPI-UHFFFAOYSA-N 305.421 4.843 0 40 DJAB CCOc1ccc(N[C@H](C)c2nnc(-c3ccc(C)cc3)o2)cc1 12558089 NTEDXELLFDODOQ-CQSZACIVSA-N 323.396 4.617 0 40 DJAB COC(=O)c1ccc(/C=C/c2ccc3cc(C)ccc3n2)cc1 13135319 BAQPVHKFOANKLC-UXBLZVDNSA-N 303.361 4.500 0 40 DJAB C[C@H](c1ccccc1)N(C)C(=O)Cc1ccc2ccccc2c1 15544202 IIRCJPPKSRDPBP-MRXNPFEDSA-N 303.405 4.602 0 40 DJAB Cc1ccc2occ(CC(=O)Nc3cccc(Cl)c3C)c2c1 16752734 GXWMDEXNMGXCCM-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB CCc1ccc(NC(=O)[C@@H](CC)Oc2cc(C)ccc2C)cc1 20456115 PMHJXTOGVWEIDT-GOSISDBHSA-N 311.425 4.662 0 40 DJAB COc1ccccc1NC(=O)c1oc2c(C)cc(C)cc2c1C 28228384 RYPBFLARSJDBQU-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB O=C([C@H]1CCCc2ccccc21)N(Cc1ccco1)C1CCCC1 70039658 XUTQJKMLJXGSIW-FQEVSTJZSA-N 323.436 4.671 0 40 DJAB COc1ccc(C)cc1NC(=S)Nc1cccc(C(C)C)c1 71326240 BJCHSUPRZVYQMC-UHFFFAOYSA-N 314.454 4.936 0 40 DJAB CC(C)c1ccccc1NC(=O)COc1ccc2c(c1)CCCC2 96586336 GRXMYEFXKMAMSN-UHFFFAOYSA-N 323.436 4.706 0 40 DJAB CC[C@@H](N[C@@H](C)c1ccc(SC)c(OC)c1)c1ccncc1 97017084 PFEMNITWXBJBMZ-XJKSGUPXSA-N 316.470 4.614 0 40 DJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N(C)c2ccccc2)c1 222932480 BYYJXIZHSPSCCR-MRXNPFEDSA-N 311.425 4.549 0 40 DJAB Cc1cc(NC(=O)C2(C)CCCC2)cc(C)c1OCC(C)C 225598400 GEHSMICJTAOMFL-UHFFFAOYSA-N 303.446 4.857 0 40 DJAB CCCC(=O)n1c2c(c3cc(Br)ccc31)CCCC2 227158056 FWWJHDPKGGXBHB-UHFFFAOYSA-N 320.230 4.723 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H]2CCC=CCC[C@H]21 247524958 YXLCXAKWEZNCML-JYAVWHMHSA-N 310.224 4.924 0 40 DJAB COc1ccc(C(=O)CCC2CCCC2)cc1C(F)(F)F 575361068 PXBNVCYMUYBRPX-UHFFFAOYSA-N 300.320 4.867 0 40 DJAB Cc1ccccc1Oc1nc(-c2ccccn2)nc2ccccc12 520867 FWCBUVFNUHGVBB-UHFFFAOYSA-N 313.360 4.793 0 40 DJAB CC[C@H](C)c1ccc(Cn2c([C@@H](C)O)nc3ccccc32)cc1 1926810 IBGKULNXBLBYHF-LSDHHAIUSA-N 308.425 4.651 0 40 DJAB CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(Cl)c1 2086036 YCRITBWZCQVIEA-LLVKDONJSA-N 302.245 4.940 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Sc2ccccc2Cl)cc1 3446185 UGSQOPGQSWQGQO-LBPRGKRZSA-N 305.830 4.768 0 40 DJAB COc1ccc([C@@H](c2ccccc2)c2ccc(C)o2)cc1OC 4370092 YKVUTPBYMRTZRR-HXUWFJFHSA-N 308.377 4.785 0 40 DJAB CC1=CC(c2ccc(Br)cc2)=Nc2ccccc2N1 5261091 FXCLEWRWHRDAFM-UHFFFAOYSA-N 313.198 4.899 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)cc1F 6270529 PYODEBPCPIOYMM-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@H](C)N[C@@H](c1ccccc1)C(C)C 8748710 QOAFCHTUSNQKHL-PKOBYXMFSA-N 324.468 4.617 0 40 DJAB Cc1cc(C)c(C(=O)CSc2nc3cc(C)ccc3[nH]2)c(C)c1 12971061 JMQMJOOCICGQOZ-UHFFFAOYSA-N 324.449 4.772 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1cccc(Cl)c1C 13994668 RWAMAEPEFKNNBF-INIZCTEOSA-N 317.816 4.753 0 40 DJAB CCCOc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 36640200 JEQDUPLREMIUDB-PXCRPINLSA-N 312.453 4.901 0 40 DJAB CCN(Cc1nc2ccccc2n1C(F)F)C1CCCCC1 59037347 YIIFLVGMMGHCTQ-UHFFFAOYSA-N 307.388 4.586 0 40 DJAB Clc1ccccc1CSc1nccn1Cc1ccccc1 59474570 AJZRARRHZFSOBR-UHFFFAOYSA-N 314.841 4.877 0 40 DJAB C[C@H]1CCCCN1C(=O)c1ccc2oc(-c3ccccc3)nc2c1 59843196 IQBDADXCPVTFAJ-AWEZNQCLSA-N 320.392 4.509 0 40 DJAB CC(C)(C)[C@H](NC(=S)NC1CCCCC1)c1cccs1 84169272 YIQBGIHUORZEKT-CQSZACIVSA-N 310.532 4.632 0 40 DJAB CSc1ccc(C(=O)c2ccccc2OC(F)(F)F)cc1 95917421 CNTFTGVZHCLZTE-UHFFFAOYSA-N 312.312 4.538 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cccc(C)c1C 113951251 CTVAVZJNSQFJLC-GOSISDBHSA-N 311.425 4.716 0 40 DJAB CCCC[C@@](C)(OCC)C(=O)Nc1cc(C)c(OCC)c(C)c1 225700891 KRUXQWCKANRYME-LJQANCHMSA-N 321.461 4.626 0 40 DJAB CCc1ccc(C(=O)n2c3c(c4ccccc42)CCCC3)cc1 227158232 SVNSHRHEDHMCFL-UHFFFAOYSA-N 303.405 4.771 0 40 DJAB Cc1ccc(C(=O)c2sc3nc(C)c(C)c(C)c3c2N)c(C)c1 245042 OPPWKPFUUDVOLG-UHFFFAOYSA-N 324.449 4.652 0 40 DJAB Fc1cccc(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)c1 385518 AHVPKPVHWQGVRV-UHFFFAOYSA-N 308.234 4.562 0 40 DJAB Clc1ccc(CSc2nnc(Cc3ccccc3)o2)cc1 422435 RBEBVIWSUMOSDC-UHFFFAOYSA-N 316.813 4.606 0 40 DJAB Clc1cccc(CSc2nccn2-c2ccccc2)c1 1389945 KHZVFNXABYGLAB-UHFFFAOYSA-N 300.814 4.818 0 40 DJAB CSc1cccc(NC(=O)COc2cccc3ccccc23)c1 1470225 GVONYFSGKXCRMJ-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB CCCCCC[C@H]1C[C@H](Cc2c(C)[nH]c3ccccc23)C(=O)O1 2097856 NTEPIQBWTWYRGV-CVEARBPZSA-N 313.441 4.921 0 40 DJAB biogenic Cc1cccc(C(=O)CCc2ccc(Br)cc2)c1 2516746 LCAWQJJZSKXOJB-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB C[C@H](Sc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 2621631 NBRBKQJQCJYUPZ-JTQLQIEISA-N 309.793 4.598 0 40 DJAB O=C(CC1CCCCC1)NC(c1ccccc1)c1ccccc1 3477455 VSOLFGYEIFSMDS-UHFFFAOYSA-N 307.437 4.863 0 40 DJAB c1ccc2c(c1)N[C@H]1C3(CC[C@@H]4CCCC[C@]241)SCCS3 4825031 QCIIFWZRQHGADD-IAOVAPTHSA-N 317.523 4.879 0 40 DJAB CCCCN(C[C@@H](O)c1ccc(Cl)cc1)c1ccccc1 5837969 NASQOVSDDPJVNM-GOSISDBHSA-N 303.833 4.680 0 40 DJAB Cc1cccc2c1N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@H]21 6968667 UYIQAXSHTDISJI-WTANOLMUSA-N 305.377 4.520 0 40 DJAB CCCNCc1cc(Cl)ccc1OCc1ccccc1F 7262349 NBIRKALBVNYOFQ-UHFFFAOYSA-N 307.796 4.558 0 40 DJAB Cc1nc2ccccc2c(C)c1C(=O)Nc1cccc(Cl)c1 7918740 AUDFIFHHZSPVFD-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)CCc1ccccc1Cl 10458007 MGJLKELXOYUUMT-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 12631807 QQVIXMXFASDIPD-RNPDWPAJSA-N 305.805 4.713 0 40 DJAB O=C(Nc1ccc(F)cc1Cl)c1cccc(C(F)(F)F)c1 15010245 XJJMWARSUFEOTH-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CCOc1ccc(-c2c(C)sc3ncnc(Cl)c23)cc1 19953623 CCYPZLWSBHGRRU-UHFFFAOYSA-N 304.802 4.719 0 40 DJAB CCCn1ccc2cc(NC(=O)Cc3ccccc3C)ccc21 58174154 YIYGBHQCDFPXOL-UHFFFAOYSA-N 306.409 4.541 0 40 DJAB Cc1nc(SC2CCCCC2)ccc1[C@@H](O)c1ccccc1 72224883 ABOKQAOGSCIELH-IBGZPJMESA-N 313.466 4.897 0 40 DJAB O=C(O)c1ccccc1Cc1c2c(cc3c1CCCC3)CCCC2 96286898 CDJXBXKBYMOPDN-UHFFFAOYSA-N 320.432 4.733 0 40 DJAB Cc1cc(Cl)ccc1Nc1ccc(C(=O)OC(C)C)cc1N 225425854 QDDBJSRFQCOQEZ-UHFFFAOYSA-N 318.804 4.539 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cc(C)ccc2F)c1 228952644 GZANJTBCTLFJNC-UHFFFAOYSA-N 316.376 4.911 0 40 DJAB O=C(NCc1ccc(-c2ccoc2)o1)Nc1ccccc1Cl 675008403 WGKBAIHGKVUTQF-UHFFFAOYSA-N 316.744 4.515 0 40 DJAB CC1(C)CCCC[C@@H]1NC(=O)c1csc(C2CCCCC2)n1 1544109542 SQEFZZFZUQTQTI-HNNXBMFYSA-N 320.502 4.889 0 40 DJAB C/C=C/c1ccc(Oc2nnc(C)c3ccccc23)c(OC)c1 38290 XYAFWQATHZJSFC-QPJJXVBHSA-N 306.365 4.772 0 40 DJAB CCCCNC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 2742403 UVMNLUDXSXJWCA-UHFFFAOYSA-N 324.449 4.802 0 40 DJAB CCc1ccccc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 3557665 GLLGLLGZPUBHJD-UHFFFAOYSA-N 317.816 4.699 0 40 DJAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccccc2)N3)C1 4545374 BXQVYOKAFFIKKJ-BZNIZROVSA-N 312.438 4.692 0 40 DJAB Cc1ccc2nc(N3CCCC[C@@H]3C)nc(-c3ccccc3)c2c1 4942356 FRGPHBMREVZMLM-INIZCTEOSA-N 317.436 4.984 0 40 DJAB Cc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCCC2)cc1 5528785 MRNACIFGSNYIKI-LJQANCHMSA-N 318.420 4.809 0 40 DJAB Cc1cccc(C)c1NC(=O)CN[C@@H](C)c1ccc(C(C)C)cc1 6929272 SXYGVUVSBXIGJD-KRWDZBQOSA-N 324.468 4.716 0 40 DJAB C[C@H](SC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1 7418108 UZJTVUWJHJRLFI-IWUURBKTSA-N 315.482 4.716 0 40 DJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c1 8480466 UBBPKPLUZLAGNI-GFCCVEGCSA-N 321.779 4.502 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc3ccccc3c2)c1 9668445 PJRHVWNJLQUGTK-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB CC[C@@H](C)c1ccccc1OCC(=O)Nc1cc(C)ccc1C 12792874 ZJEBZCCACKKCKC-OAHLLOKOSA-N 311.425 4.834 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(Cl)cc1C 13847301 JKRKDSXWXIQWRW-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB C[C@H]1C[C@H](C)CN(C(=O)c2ccc(Oc3ccccc3)cc2)C1 14232396 PCUVVDPJOBYXRL-HOTGVXAUSA-N 309.409 4.597 0 40 DJAB Cc1ccc([C@H](NC(=O)c2cccs2)c2ccccc2)cc1 14577277 JKWNFADCXGDHCL-GOSISDBHSA-N 307.418 4.576 0 40 DJAB CSc1ccccc1NC(=O)COc1ccc(C(C)C)cc1 14734553 ZCKZHWUNTLSUMD-UHFFFAOYSA-N 315.438 4.549 0 40 DJAB CCSc1ccccc1NC(=O)CSc1ccccc1 20047213 PVTVWGDZLBRWPW-UHFFFAOYSA-N 303.452 4.529 0 40 DJAB COc1ccccc1[C@@H](C)N(C)Cc1ncc(-c2ccccc2)o1 26333434 HTIPYWRKRHBYCF-OAHLLOKOSA-N 322.408 4.543 0 40 DJAB COc1ccc2cc(/C=C/C(=O)N(C)C3CCCCC3)ccc2c1 26956182 WUDABNVQHAQHRZ-UKTHLTGXSA-N 323.436 4.653 0 40 DJAB Cc1cc(=O)oc2cc(NC(=O)C[C@H](C)CC(C)(C)C)ccc12 68741394 AVAUTLPFBQZAQN-LBPRGKRZSA-N 315.413 4.502 0 40 DJAB CC(C)n1ccc2c(C(=O)Nc3ccc4cc[nH]c4c3)cccc21 85876281 FGQWHPKIXVGHQS-UHFFFAOYSA-N 317.392 4.956 0 40 DJAB biogenic Cc1cccc2c(C3=CCN(C(=O)OC(C)(C)C)CC3)c[nH]c12 94993300 ZJTOHOIHPHMURQ-UHFFFAOYSA-N 312.413 4.501 0 40 DJAB CC12C[C@@H]3C[C@@H](C1)CC(NC(=O)SCc1ccccc1)(C3)C2 100394930 NMLBPNCMQMHNKY-XYCLOBBJSA-N 315.482 4.988 0 40 DJAB Cc1c(C(=O)N[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)oc2ccccc12 102286014 LMOJECWZJBKWAK-OWZDWXTDSA-N 311.425 4.686 0 40 DJAB O=C(NCc1ccc2ccccc2c1)c1ccc2c(c1)CCCC2 222823685 VABFQUYDPWLMFM-UHFFFAOYSA-N 315.416 4.649 0 40 DJAB O=C(c1cccc(CN2CCCCC2)c1)c1ccccc1Cl 2515020 GYNNQAIXNPTNME-UHFFFAOYSA-N 313.828 4.557 0 40 DJAB Cc1ccc(C)c(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1 3297687 ZPXFIZIXCQWXEV-UHFFFAOYSA-N 319.404 4.720 0 40 DJAB Cc1ccc(NC(=O)c2ccoc2COc2ccc(C)cc2)cc1 4483158 HPLUOCLMMJJDLO-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB CCc1ccccc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1 5616415 YGVXFTGPFWBXEP-ZHACJKMWSA-N 319.326 4.920 0 40 DJAB Fc1cccc(Cn2ccc3cc(Br)ccc32)c1 6257491 UCEAQCRZRDPZQC-UHFFFAOYSA-N 304.162 4.591 0 40 DJAB CCOc1cccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)c1 8325280 UDXHAHJKQOABTQ-OQNUJHGRSA-N 313.485 4.780 0 40 DJAB O=C(c1ccc2ccccc2c1)N1CCC[C@H]1c1ccccc1 9894967 IWAGZLCRRKUMMN-FQEVSTJZSA-N 301.389 4.817 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2 12903717 WSQPSKKJBBBOGE-UHFFFAOYSA-N 306.192 4.734 0 40 DJAB CC(C)(C)c1ccc(C(=O)c2c(N)sc3c2CCCC3)cc1 13999036 JRRITNAQWMIPPF-UHFFFAOYSA-N 313.466 4.738 0 40 DJAB O=C(CCc1ccccc1)Nc1ccccc1SC(F)F 32986547 WSOGKMYNMGXMQO-UHFFFAOYSA-N 307.365 4.573 0 40 DJAB CC[C@@H](NC(=O)CCSc1ccc(C)cc1)c1ccccc1 44949454 QXHKLSRGAYJVHB-GOSISDBHSA-N 313.466 4.745 0 40 DJAB Cc1ccc2nc(N3CCC[C@@H](C)C3)nc(-c3ccccc3)c2c1 97105902 VAZLFMPXWHNLLK-MRXNPFEDSA-N 317.436 4.842 0 40 DJAB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)c(C)c1 225689929 MFILACGBBJLPKN-LJQANCHMSA-N 321.461 4.562 0 40 DJAB O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1cc2c(ccc3ccccc32)o1 250512476 RLUQKDBIZIOWBZ-JDFRZJQESA-N 305.377 4.504 0 40 DJAB Cc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc1C 149969 UHPPCKGHDXGDKC-UHFFFAOYSA-N 316.213 4.711 0 40 DJAB C[C@H](c1ccccc1)C(C(=O)O)(c1ccccc1)c1ccccc1 1679377 YZHQTGBTKACGSZ-QGZVFWFLSA-N 316.400 4.861 0 40 DJAB COc1cccc2c3c(c(C)nc12)CCN3c1ccc(C)cc1C 4051008 DYSBWMGZHFBWKP-UHFFFAOYSA-N 318.420 4.863 0 40 DJAB CC(C)CNCCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12 5453991 CBBFLDVNDJJDFT-CQSZACIVSA-N 319.880 4.714 0 40 DJAB O=[S@@](Nc1ccccc1)c1ccccc1Oc1ccccc1 5536804 KWYPRTANVQDIMD-QFIPXVFZSA-N 309.390 4.614 0 40 DJAB Fc1ccc(-c2csc(-n3nccc3-c3ccccc3)n2)cc1 12960624 ROGMHHJBZPTKKV-UHFFFAOYSA-N 321.380 4.802 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cccc2ccccc12 14013195 MLTGEYKLVGYFOL-HXUWFJFHSA-N 319.404 4.944 0 40 DJAB Cc1ccc(C)c(S(=O)(=O)Nc2c(C)cccc2C(C)C)c1 14257176 CTWHWXYUOJSLKZ-UHFFFAOYSA-N 317.454 4.536 0 40 DJAB Cc1ccsc1C(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1 14424916 AUYKXECWGHUBSU-SECBINFHSA-N 314.237 4.854 0 40 DJAB Cc1ccccc1[C@H](C)NC(=S)Nc1ccc(F)c(Cl)c1 16241017 CGEAEOJFEGIWFZ-NSHDSACASA-N 322.836 4.835 0 40 DJAB C[C@@H](c1ccccc1)N1COc2c(cc(Cl)c3cccnc23)C1 19863923 KUZVAYMCVZZHIQ-ZDUSSCGKSA-N 324.811 4.801 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)cc1 30848410 CMCRSEVXIYKEBE-LLVKDONJSA-N 308.208 4.793 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1cccc(SC)c1 44845145 YIEWKDQZTTWHSS-MRXNPFEDSA-N 315.438 4.513 0 40 DJAB Cc1ccc(NCCC(=O)C23CC4CC(CC(C4)C2)C3)cc1C 55142442 JVOGTAXYJGVMDZ-UHFFFAOYSA-N 311.469 4.891 0 40 DJAB CC1(C)C[C@@H]2C[C@](C)(CN2c2ncnc3c2[nH]c2ccccc23)C1 100755163 QIOBAEDFAIGJNV-XCLFUZPHSA-N 320.440 4.516 0 40 DJAB CCCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1 218980952 YULQKFQQSSZETP-UHFFFAOYSA-N 311.425 4.853 0 40 DJAB O=C(Cc1cccc(Cl)c1)Nc1cccc(Cl)c1Cl 223255403 NTHWBVANSQUKIW-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB CC[C@@H](NC(=O)c1ccc(Cl)cc1F)c1ccc(C)c(C)c1 225201025 PRNQHZZLQGOLSJ-QGZVFWFLSA-N 319.807 4.977 0 40 DJAB CC(C)Oc1cccc(NC(=S)N[C@H](C)c2ccccc2)c1 225281394 HKUGFSBWRYNMAI-CQSZACIVSA-N 314.454 4.521 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(C)c1 408588997 XQWWGBJQGCLPTP-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB OC1=N[C@H](/C=C/c2ccco2)Nc2scc(-c3ccccc3)c21 4571803 NISUDNZJUSBUBB-HVHJFMEUSA-N 322.389 4.778 0 40 DJAB O=C(Nc1ccccc1-c1ccccc1)c1cc(F)cc(F)c1 6787137 JVVABPYUEPVHAN-UHFFFAOYSA-N 309.315 4.884 0 40 DJAB C[C@@H](c1ccccc1)N1C(=O)c2ccccc2N[C@H]1c1ccco1 9339290 JTQMVSIPZVHNSC-IFXJQAMLSA-N 318.376 4.607 0 40 DJAB CC(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)cc(=O)c2c1 9659952 JJINDTKYKDVDJI-UHFFFAOYSA-N 321.376 4.542 0 40 DJAB biogenic Cc1ccc(CN(C(=O)c2ccc(C)cc2)c2ccccn2)cc1 11914733 NPRSAVZXAMBMER-UHFFFAOYSA-N 316.404 4.545 0 40 DJAB O=C1c2ccccc2[C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN12 12249665 YQGXTJHEZAVRTG-NRFANRHFSA-N 324.383 4.659 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1C 13708868 JAZZGVOWCFAHCY-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1cc2ccccc2o1 13843303 MOPXHBVEKPBNOL-UHFFFAOYSA-N 322.147 4.698 0 40 DJAB C[C@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(Cl)cc1 14244301 ATHNNFCQUFCGMW-VIFPVBQESA-N 312.171 4.624 0 40 DJAB Cc1cccc(Nc2ncccc2C(=O)Nc2ccccc2F)c1 22072843 ZIHDQOJPDBVDEO-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB Cc1ccc2nc(-c3ccc(N)cc3Br)sc2c1 26993018 XDJYNGFEBZHFMY-UHFFFAOYSA-N 319.227 4.616 0 40 DJAB Cc1c(Sc2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12 27531094 BIKMRWAWMDZHIG-UHFFFAOYSA-N 318.781 4.612 0 40 DJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1 44900855 NFGFWHPKRQAQDD-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Fc1ccc(OCc2ccc(Br)cc2)cc1Cl 70168542 ZNSUMPRTTZQETQ-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccccc1SCC(=O)O[C@@H](C)c1cccc(F)c1 75572704 AZPWGXJHMRMJLM-ZDUSSCGKSA-N 304.386 4.531 0 40 DJAB Cc1cc(Cl)ccc1C(=O)c1ccc(Br)cc1 95916437 ZWXFSSVLSUOFCK-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2c1CCCC2 98073071 WTVXGZYBTMDENV-UHFFFAOYSA-N 319.326 4.837 0 40 DJAB Cc1cccc(C)c1C[C@H](Oc1ccc2ccccc2c1)C(=O)O 225032023 YLXBWZXROCHJIO-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB Cc1ccc(CNC(=O)CCc2ccc(Cl)c(Cl)c2)cc1 225323739 SSOTUMCODXAJEY-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB Cc1ccccc1C1(NC(=S)Nc2ccccc2)CCCC1 225840059 BPSSBJITXXSVNH-UHFFFAOYSA-N 310.466 4.751 0 40 DJAB CSc1ccccc1C(=O)CCc1cc(F)c(F)c(F)c1 2517847 SCSNSSJNGMXIHG-UHFFFAOYSA-N 310.340 4.641 0 40 DJAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[C@@H](C)C(=O)c1ccccc1 3846413 ZOYYIVKKDFCYRI-UOVPBQLFSA-N 316.441 4.509 0 40 DJAB C[C@@H](C[C@@H]1NCc2ccccc2-n2cccc21)c1ccccc1 4188344 VKQLZBAUQXLBJJ-LPHOPBHVSA-N 302.421 4.815 0 40 DJAB O=C(Nc1cccc2ccccc12)Nc1c[nH]c2ccccc12 5299963 TVRFIDKBOXMVDS-UHFFFAOYSA-N 301.349 4.965 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1 6239318 YJZRCZWBVKQQFP-UHFFFAOYSA-N 300.427 4.628 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)c1 13710415 LHNZTUCUHYXGPY-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1cccc(Cl)c1C 13937311 SKNSPYWKONWVRD-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCCCOC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1 28250398 QMULMYMVERXKCK-UHFFFAOYSA-N 308.378 4.606 0 40 DJAB O=C(c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)nc1 45038749 ZTICQNOZZUVDAV-UHFFFAOYSA-N 309.752 4.758 0 40 DJAB O=C1NC2(CCCCCCCCCCC2)Nc2ccccc21 59488080 PPYRYMMNJAVPIN-UHFFFAOYSA-N 300.446 4.843 0 40 DJAB COc1ccc(CC(=O)c2ccc(-c3ccccc3)cc2)cc1 95916059 HHYBPKUWGATEBL-UHFFFAOYSA-N 302.373 4.788 0 40 DJAB Cc1cc(Br)ccc1-c1cc2ccccc2oc1=O 216939326 RPHWSTDVCLAURJ-UHFFFAOYSA-N 315.166 4.531 0 40 DJAB Cc1c(N)cccc1-c1noc(-c2ccc(C(C)(C)C)cc2)n1 225173173 GRMVYLIXBDNUME-UHFFFAOYSA-N 307.397 4.592 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(F)c(F)c2)c1 225536902 CYTTXFWFDSLERZ-LBPRGKRZSA-N 320.408 4.629 0 40 DJAB CC(C)(C)C(=O)O[C@@H](c1ccccc1)c1nccc2ccccc12 72109 CGKJOOIOEJWYLZ-IBGZPJMESA-N 319.404 4.914 0 40 DJAB Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1Cl 1940074 SWUPMQZWXIELOG-WEVVVXLNSA-N 306.192 4.954 0 40 DJAB Fc1ccccc1Cc1cn2cc(-c3ccccc3)nc2s1 5020411 HOQDQTWDRNOGPI-UHFFFAOYSA-N 308.381 4.793 0 40 DJAB c1ccc2c(c1)-c1nc3ccccc3cc1[C@@H]2N1CCCCC1 5105153 LIICALSJYTWEAL-OAQYLSRUSA-N 300.405 4.791 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)CCCC2 5404442 OCTRQNXTXSUQKG-UHFFFAOYSA-N 303.764 4.610 0 40 DJAB COc1ccc2oc(C(=O)Nc3cccc(Cl)c3C)cc2c1 8278994 UOVRVZNWRLPUDH-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB Cc1cc(OC(=O)c2cc(-c3ccccc3)on2)ccc1Cl 21785928 HFJDNHWKCARRNC-UHFFFAOYSA-N 313.740 4.523 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2)no1 32913664 DQLAXWANIOKUEW-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB CCc1cc(N)cc(C)c1NC(=O)c1ccc(C(C)(C)C)cc1 45888533 FXTZKUAGJPJRAI-UHFFFAOYSA-N 310.441 4.689 0 40 DJAB CCc1ccccc1NC(=O)Nc1ccc(Br)cc1 51356000 GDOMVNBNPBBUSW-UHFFFAOYSA-N 319.202 4.656 0 40 DJAB CC(C)Oc1ccc(NC(=O)N(C2CC2)[C@@H](C)C(C)C)c(F)c1 75109902 SHSNTUIFRNYXBN-ZDUSSCGKSA-N 322.424 4.654 0 40 DJAB C[C@H](c1ccccc1F)N(C)Cc1csc(-c2ccoc2)n1 108359845 IFRITCYAHSQNCB-GFCCVEGCSA-N 316.401 4.735 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)C2(c3ccccc3)CCCC2)c(C)c1 225192357 BYCUDQAOJXKFKJ-GOSISDBHSA-N 321.464 4.993 0 40 DJAB CC(C)C[C@@H](NC(=O)CCc1ccccc1F)c1ccccc1 225527412 QXTUSLHUDFKJSC-LJQANCHMSA-N 313.416 4.662 0 40 DJAB c1coc(-c2n[nH]c(SCc3cccc4ccccc34)n2)c1 409270645 HVOKZMOTTRGACF-UHFFFAOYSA-N 307.378 4.510 0 40 DJAB Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)no2)c1C 199775 OCGZEEVWSNLTIN-UHFFFAOYSA-N 314.772 4.586 0 40 DJAB CCCOP(=O)(OCCC)Oc1ccc(SC)cc1 2029326 PWYIUEFFPNVCMW-UHFFFAOYSA-N 304.348 4.749 0 40 DJAB in-vitro CCCOc1ccc(OCC(=O)c2c(C)cc(C)cc2C)cc1 3310218 ATKHAYXNIQVCPS-UHFFFAOYSA-N 312.409 4.662 0 40 DJAB CC(C)c1ccc(CNc2ncc(-c3ccccc3)n2C)cc1 6024137 XAQOOOMEMNPHRP-UHFFFAOYSA-N 305.425 4.823 0 40 DJAB O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccccc1 6547323 CNHPPDAVKCVNMT-UHFFFAOYSA-N 320.373 4.809 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)CCSc2ccccc2)c(C)c1 20456702 WJGQARNDUZNBAR-MRXNPFEDSA-N 313.466 4.663 0 40 DJAB Cc1cc2oc(C(=O)NCc3ccccc3)c(C)c2cc1Cl 27991762 VYZKRASCRZSWAN-UHFFFAOYSA-N 313.784 4.633 0 40 DJAB Cc1ccccc1C[S@](=O)Cc1c(Cl)cccc1Cl 58132551 IRZXCNNPKYVZHV-LJQANCHMSA-N 313.249 4.751 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)CCSc2ccccc2)c1 69230719 DMVTYRRHPIAWSX-MRXNPFEDSA-N 313.466 4.663 0 40 DJAB CCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1Cl 145708141 WLIBLWZQGWISJS-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB CCCn1c(C)c(CNCC)c2cc(O[C@H](C)CC)ccc21 223764706 OAQOXIZBRPIIGW-CQSZACIVSA-N 302.462 4.647 0 40 DJAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(N=O)cc1 255189998 UHRUFDVBVSUUDG-ZYHUDNBSSA-N 314.168 4.581 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 260492765 UYGGMNNTDHZALQ-APYUEPQZSA-N 323.889 4.516 0 40 DJAB O=C(NC1(c2cccs2)CCCC1)c1ccc(Cl)s1 390826632 AXKDCUBVBVRPKU-UHFFFAOYSA-N 311.859 4.662 0 40 DJAB O=C(Cc1ccc2ccccc2n1)c1cccc(C(F)(F)F)c1 154044 WNIPEWMAKOZJJR-UHFFFAOYSA-N 315.294 4.679 0 40 DJAB in-vitro O=C(c1cn(Cc2ccc(F)cc2)c2ccccc12)C(F)(F)F 2488059 HVFWBWLXOWFPEI-UHFFFAOYSA-N 321.273 4.574 0 40 DJAB O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccccc1 2713878 OVZASPWHEHVINH-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CC[C@@H](O)c1nc2ccccc2n1Cc1ccc2ccccc2c1 4911231 MTJADZJUNMPQAK-HXUWFJFHSA-N 316.404 4.681 0 40 DJAB CCOc1ccc([C@@]2(C)OC(=O)[C@H]3CCCC[C@@H]32)c2ccccc12 5064737 FSKMULOLBSFSPE-FIKGOQFSSA-N 324.420 4.817 0 40 DJAB CCc1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)cc1 5657807 IKMAVKQJTCGERK-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB c1ccc([C@@H]2C[C@H](c3ccccc3)NN2c2ccccc2)cc1 5902065 XCDUTMULKOMYGE-RTWAWAEBSA-N 300.405 4.884 0 40 DJAB Cc1cc2occ(CC(=O)Nc3cccc(Cl)c3)c2cc1C 6152297 XWQHFQPIKOTOQG-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB Cc1ccccc1Nc1c(-c2ccc(O)cc2)nc2sccn12 6733113 ALNSILUOPUEKNW-UHFFFAOYSA-N 321.405 4.820 0 40 DJAB Cc1ccc(-c2nc(COC(=O)c3cccs3)cs2)cc1 7533917 SBUWBBNZKWCBRW-UHFFFAOYSA-N 315.419 4.537 0 40 DJAB CCOc1cccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 8325273 UDXHAHJKQOABTQ-MEOONVRBSA-N 313.485 4.780 0 40 DJAB CSc1cccc(NC(=S)Nc2cccc(Cl)c2)c1 16212255 OQONGGCMCUQJNW-UHFFFAOYSA-N 308.859 4.871 0 40 DJAB Cc1ccc2occ(CC(=O)Nc3ccc(C)c(Cl)c3)c2c1 16752736 AIGSMMYNYKFRQE-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB CCC[C@@H](O)c1nc2ccccc2n1Cc1cccc(Cl)c1 76555566 QTACCSRMBQUZNF-QGZVFWFLSA-N 314.816 4.572 0 40 DJAB COc1cc(C)c([C@@H](C)NC(=O)c2cccs2)cc1C(C)C 223271617 RRHNSKJLDBRUSL-CYBMUJFWSA-N 317.454 4.680 0 40 DJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(Cl)c(Cl)c1 364463 DVNKDERLAQRKFQ-INIZCTEOSA-N 320.219 4.801 0 40 DJAB Cc1cccc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 1500837 JCKDWXSHGIYFDO-ACCUITESSA-N 303.361 4.907 0 40 DJAB CCc1nc2ccccc2c(C(=O)OCc2ccc(F)cc2)c1C 3248035 FJPVCCLDXOXPBL-UHFFFAOYSA-N 323.367 4.602 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1ccc(C(F)(F)F)cc1 6215850 RMLUFVORVLBLHO-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB Clc1ccc2oc(-c3csc(N4CCCC4)n3)cc2c1 8313231 MNVGNKAKZNGKFM-UHFFFAOYSA-N 304.802 4.810 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(Cl)cc2F)c1 14274155 WNAKALVAWQMMBI-GFCCVEGCSA-N 305.780 4.587 0 40 DJAB CC(C)c1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1 15833529 BHQHIIRWJIYXKE-UHFFFAOYSA-N 300.789 4.919 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(Cl)c1 27408509 IJKGJEXQMSAHRB-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB CCOc1ccc(NC(=O)Nc2cc(Cl)ccc2C)cc1 44844987 DSDDAAZNLJSOAW-UHFFFAOYSA-N 304.777 4.691 0 40 DJAB Cc1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1Cl 60098509 ZTUWIUICPDBOKC-UHFFFAOYSA-N 315.587 4.603 0 40 DJAB CCC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)c(C(C)C)o1 71916615 RYSUBLVRNJUDMZ-OAHLLOKOSA-N 312.413 4.539 0 40 DJAB CCCN1CCCC[C@@H]1c1cccnc1OCc1ccccc1 72212097 GNOUZDOVYBBOKB-LJQANCHMSA-N 310.441 4.598 0 40 DJAB C[C@H](Cc1ccccc1)NC(c1ccccc1)c1ccccc1 75249777 VBMLMDFCZULTDN-GOSISDBHSA-N 301.433 4.997 0 40 DJAB COc1ccc2nc(Nc3ccc(OC)c(Cl)c3)sc2c1 105686740 ISUFLWFGJMFPPR-UHFFFAOYSA-N 320.801 4.711 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(Cl)c1 408586628 OHXZKVYFIUAIFM-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB CC(C)C[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 534318 NAOXDZXUBBQEHQ-MAUKXSAKSA-N 312.438 4.664 0 40 DJAB CC(C)CCn1c(-c2cccs2)nc2nc3ccccc3nc21 540525 VCZNWUQKAPGVPI-UHFFFAOYSA-N 322.437 4.754 0 40 DJAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccccc1F 567062 BYPPBIYMXSDIDC-UHFFFAOYSA-N 322.335 4.624 0 40 DJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 579886 GEQNSPYGMJJPBU-OAHLLOKOSA-N 324.207 4.790 0 40 DJAB Cc1ccc(CCC(=O)c2ccc(Br)cc2)c(C)c1 2517487 HOMOEPVPSBGMKV-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB Clc1cc2c(cc1CSc1nc3ccccc3o1)OCO2 5905382 MURLBUWAOHGTJM-UHFFFAOYSA-N 319.769 4.502 0 40 DJAB Cc1cc(C)c2c(CC(=O)Nc3ccc(C)c(C)c3)coc2c1 6809773 XEQQTMINKLHLKF-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB Cc1nn2c(nc(Oc3ccccc3)c3ccccc32)c1Cl 12788502 JBWNSLPESRIZRA-UHFFFAOYSA-N 309.756 4.637 0 40 DJAB Cc1cc(OC(=O)c2cc(-c3cccs3)on2)ccc1Cl 20896648 XNNACULZFJEOCR-UHFFFAOYSA-N 319.769 4.584 0 40 DJAB CC(C)(Oc1ccc(F)cc1)C(=O)Nc1cccc2ccccc12 23119970 CCMMVHNWROPAHI-UHFFFAOYSA-N 323.367 4.775 0 40 DJAB CCCCC/C=C/C/C=C\CCCCCCCC(=O)NCCO 31260970 KQXDGUVSAAQARU-KQHSAVHASA-N 323.521 4.908 0 40 DJAB Cc1nc(SC2CCCCC2)ccc1[C@H](N)c1ccccc1 72224888 UQXGYGUKTJVING-LJQANCHMSA-N 312.482 4.863 0 40 DJAB COc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1 75282924 BLUMCNOTEFEZGV-UHFFFAOYSA-N 317.388 4.542 0 40 DJAB Oc1nc2c(s1)[C@@H](c1ccccc1)[C@H]1[C@@H]3CC[C@H](C3)[C@H]1S2 100623325 KPJXVODWPNPRQB-RKQHYHRCSA-N 315.463 4.501 0 40 DJAB C[C@H](Nc1ncnc2c1oc1ccccc12)[C@@H]1C[C@H]2CC[C@H]1C2 103247317 BNVDLPOLUKPJNF-ABHRYQDASA-N 307.397 4.613 0 40 DJAB CC[C@H](NC(=O)c1ccc(OC)c(Cl)c1)c1ccc(C)cc1 223964942 FKFBWHFBHBYAMZ-INIZCTEOSA-N 317.816 4.538 0 40 DJAB Cc1ccc(CCC(=O)Nc2cccc(Cl)c2C)cc1C 225177516 LJHPVNAOTYEROC-UHFFFAOYSA-N 301.817 4.837 0 40 DJAB CCCO[C@](C)(CC)C(=O)Nc1cc(C)c(OC(C)C)c(C)c1 225732366 QSSWJWHPHVKEQE-LJQANCHMSA-N 321.461 4.624 0 40 DJAB Cc1cnc([C@@H]2CCCN(Cc3cccc4ccccc34)C2)s1 2037845531 IJJLIJOPPDPUFH-GOSISDBHSA-N 322.477 4.984 0 40 DJAB CCn1c(=O)c2c(c3ccccc31)Oc1ccc(C)cc1N=C2C 31961 MRHMGZTXTCIPKF-UHFFFAOYSA-N 318.376 4.576 0 40 DJAB biogenic Cc1cccc(C)c1Nc1c(-c2ccccc2)nc2cnccn12 200571 MUNICCACPKWQBX-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB O=C(OCc1cccc(Cl)c1)c1cc2ccccc2cc1O 515068 LUQDADRRXHXWBB-UHFFFAOYSA-N 312.752 4.556 0 40 DJAB CCN(CC)Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1 568238 XDYBLPKBXVLSGW-UHFFFAOYSA-N 322.408 4.527 0 40 DJAB CCCCn1c(-c2ccccc2F)nc2nc3ccccc3nc21 2424234 ZFAOPVWLGYYADC-UHFFFAOYSA-N 320.371 4.586 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1cccc(C(F)(F)F)c1 3445502 OSOZNWMERGHEDP-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB Cc1nccc(Cl)c1Oc1ncc(C(F)(F)F)cc1Cl 4040638 HIJIAYIXVGTJRY-UHFFFAOYSA-N 323.101 4.903 0 40 DJAB c1ccc(C2=NN(c3ccccc3)[C@H]3c4ccccc4C[C@H]23)cc1 4146898 BMPYNJMSUJGDCT-IRLDBZIGSA-N 310.400 4.825 0 40 DJAB Cc1cc(Cl)cc2sc(NC(=O)c3cccs3)nc12 4264255 VWCPZAFVWATXBK-UHFFFAOYSA-N 308.815 4.572 0 40 DJAB Cc1nc(SCCCC(=O)c2ccccc2)nc2ccccc12 6527702 WHRSNTMBAOFXEL-UHFFFAOYSA-N 322.433 4.693 0 40 DJAB Cc1nn(-c2ccccc2)c(C)c1/C=C/c1nc2ccccc2o1 12754912 KPIMADQSGJVWIO-OUKQBFOZSA-N 315.376 4.801 0 40 DJAB CC[C@H](C)c1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1 23079766 LMASRFYOKUXKHM-NSHDSACASA-N 322.330 4.866 0 40 DJAB CCCCc1nn2c(C)c(-c3ccc(Cl)cc3)nc2s1 28540020 ICCLWVLXBCUGFB-UHFFFAOYSA-N 305.834 4.762 0 40 DJAB CN(Cc1ccsc1)C(=O)/C=C/c1cccc2ccccc12 32879950 QSIKNCOTZLHPPX-MDZDMXLPSA-N 307.418 4.573 0 40 DJAB COC(=O)c1ccc(Nc2nc(-c3ccccc3)c(C)s2)cc1 35167032 LSGZSUWMACKYKY-UHFFFAOYSA-N 324.405 4.649 0 40 DJAB Clc1ccc2oc(-c3csc(-c4cnccn4)n3)cc2c1 48366899 YYBPTXZRYAERBU-UHFFFAOYSA-N 313.769 4.667 0 40 DJAB Cc1ccccc1C[S@@](=O)Cc1ccc(Cl)cc1Cl 58131042 NJGWREBEKSADKP-IBGZPJMESA-N 313.249 4.751 0 40 DJAB Cc1c(C(=O)C(F)(F)F)c2ccccc2n1Cc1ccccc1 59109443 VVCIRDDMWYNVNS-UHFFFAOYSA-N 317.310 4.743 0 40 DJAB C[C@@H]1CCC[C@H](c2ccccc2)N1C(=O)Cc1ccccc1F 75109287 NJKLTPXVMFEMBV-DNVCBOLYSA-N 311.400 4.511 0 40 DJAB Cc1cc(Nc2cccc(C(=O)O)c2)c2cccc(Cl)c2n1 78401634 XZFWQZXBTBISOY-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB CC1(C)CC2=Nc3cccnc3N[C@@H](c3ccco3)C2=C(O)C1 102758414 YOOVNBHQVSYBHJ-INIZCTEOSA-N 309.369 4.546 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(C)cc1C 113969813 GPGIQPVIHFNNBZ-SFHVURJKSA-N 311.425 4.716 0 40 DJAB CC[C@H](C(=O)c1ccccc1OC(F)(F)F)c1ccccc1 317813756 UBHDFCIYSXDCNI-ZDUSSCGKSA-N 308.299 4.962 0 40 DJAB CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(F)cc3)c2c1 144322 XYNHBEZJNHWNAO-UHFFFAOYSA-N 324.355 4.603 0 40 DJAB CC[C@@H](C)n1c(-c2cccc(C)c2)nc2nc3ccccc3nc21 542320 HBHKHWQUPXBPSE-CQSZACIVSA-N 316.408 4.926 0 40 DJAB Cc1ccccc1OCCn1c(-c2ccco2)nc2ccccc21 572371 MGOSFKGJIDHLKG-UHFFFAOYSA-N 318.376 4.684 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1csc2ccccc12 1002514 KILTUXSBXYMWIF-QGZVFWFLSA-N 307.418 4.709 0 40 DJAB O=C(Cc1cccc2ccccc12)N[C@@H]1CCCc2ccccc21 3337829 NIDDFRTXRHCTGC-OAQYLSRUSA-N 315.416 4.576 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1cc(Cl)cc(Cl)c1 4950291 AAGZLFDVTVXFLL-MRXNPFEDSA-N 320.219 4.801 0 40 DJAB CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21 5266116 OVSWTDMSBBFVCZ-UHFFFAOYSA-N 319.408 4.646 0 40 DJAB O=C(O)/C=C/c1cc(Cl)ccc1OCc1ccccc1Cl 11945267 HPZBXGHAOLWSQK-VMPITWQZSA-N 323.175 4.670 0 40 DJAB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4ccccc4)cc3c2C1 12757109 IYIIYJKGWDHISW-ZDUSSCGKSA-N 304.393 4.545 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)c1C 13689141 VKVWTSSTBRJLSB-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccccc2)cc1 13785135 JIIQDJATVCZWKB-UHFFFAOYSA-N 322.371 4.636 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)NCc1ccccc1F 43313603 WCIJNOLWEFYDMG-UHFFFAOYSA-N 300.377 4.579 0 40 DJAB CCCN(CCC)C(=O)c1ccc2c(c1)nc(Cl)n2C(C)C 222544625 SQPKBZYSCNWVMQ-UHFFFAOYSA-N 321.852 4.533 0 40 DJAB Cc1ccccc1[C@H](NC(=O)Cc1cccs1)c1ccccc1 225172824 XJPXIATWDKHRQX-HXUWFJFHSA-N 321.445 4.505 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c(C)c1 225583745 DNNTWHJWQVFELI-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB CCc1cc(=O)oc2cc3occ(-c4ccc(OC)cc4)c3cc12 95263 MIMDFQORCOFNTL-UHFFFAOYSA-N 320.344 4.777 0 40 DJAB biogenic OCc1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1 165606 YCXRXRPABDTBTE-UHFFFAOYSA-N 311.086 4.765 0 40 DJAB COc1ccccc1NC(=O)/C=C/c1ccc(C(C)(C)C)cc1 197470 LVSMGZPRGNASEC-SDNWHVSQSA-N 309.409 4.645 0 40 DJAB biogenic CCn1c(COc2cccc3ccccc23)nc2ccccc21 352680 GYMUQEPYIFQHNW-UHFFFAOYSA-N 302.377 4.788 0 40 DJAB Cc1cc(C)cc(C(=O)CCc2cccc(Br)c2)c1 2516718 GYCGDXVBYJCOGC-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB Cc1cc(C)cc(C(=O)N(c2ccccn2)[C@H](C)c2ccco2)c1 4869220 BNIHVPWNNMNBTB-MRXNPFEDSA-N 320.392 4.699 0 40 DJAB CCC(CC)n1c(COc2ccccc2Cl)n[nH]c1=S 6172677 ZSJPUEIYNSDBTE-UHFFFAOYSA-N 311.838 4.534 0 40 DJAB Cc1ccc(CC(=O)Nc2ccccc2C(F)(F)F)cc1C 6943613 DKGXLYCDJHCTTF-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB O=C(Nc1cccc(-c2nc(-c3ccccc3)cs2)c1)C1CC1 8042045 QZWQAGNWLXXEJC-UHFFFAOYSA-N 320.417 4.826 0 40 DJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc2ccccc2c1 8492546 YBSGTRGAOVJKET-SFHVURJKSA-N 323.367 4.775 0 40 DJAB Cc1cccc([S@](=O)C(c2ccccc2)c2ccccc2)c1 8614508 UZOAUUOCEKHYPR-JOCHJYFZSA-N 306.430 4.892 0 40 DJAB COc1ccc(-c2cc(-c3ccccc3)nc3onc(C)c23)cc1 9114652 JWDRNWODFKYORE-UHFFFAOYSA-N 316.360 4.874 0 40 DJAB CC(=O)c1ccc(Nc2ccc(Br)c(C)c2)cc1 9235440 RXABLLCRUJKBTK-UHFFFAOYSA-N 304.187 4.704 0 40 DJAB CCc1ccccc1NC(=O)[C@H](CC)Oc1cc(C)cc(C)c1 11637203 JTHWLNKFZMTCMC-IBGZPJMESA-N 311.425 4.662 0 40 DJAB O=C(O)c1ccc(/C=C/c2nc3cc(Cl)ccc3s2)cc1 12819234 FEIRGNKTKOHUPF-FPYGCLRLSA-N 315.781 4.818 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@@H](C)c2ccc(C)cc2C)c1 13931389 XWSKJRUKHROXTI-INIZCTEOSA-N 312.482 4.968 0 40 DJAB COC(=O)c1cccc(Nc2cc(C)c3cc(C)cc(C)c3n2)c1 41127832 UFCFMJAVZXFEKY-UHFFFAOYSA-N 320.392 4.690 0 40 DJAB O=C(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCCC1 59842876 IKVXZNSBVMYAOC-UHFFFAOYSA-N 322.433 4.589 0 40 DJAB CC(C)C[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccccc1 60934361 PGDMQGFFRXEJSZ-LJQANCHMSA-N 313.416 4.662 0 40 DJAB CC(=O)N1CCCC[C@@H]1c1cccnc1SC1CCCCC1 72217335 BFKIPTRWUSKVAZ-QGZVFWFLSA-N 318.486 4.580 0 40 DJAB N=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 94992639 KHVAUUODGWHPEM-UHFFFAOYSA-N 320.367 4.842 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)c1cccc2ccccc12 100367458 RQYSFOKBYGSJJV-LLGFUMIMSA-N 306.405 4.664 0 40 DJAB Cc1cccc(C(=O)Nc2nc3cc(Cl)c(C)cc3s2)c1 569705 JVMKJPUWSBWVEP-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB Oc1ccc(CSc2nc3ccccc3s2)c2cccnc12 1421027 FVANFLJHBJMTAO-UHFFFAOYSA-N 324.430 4.842 0 40 DJAB O=C(CCc1cc(F)c(F)c(F)c1)c1ccc(Cl)cc1F 2517872 QZIIDYHHEZKMNC-UHFFFAOYSA-N 316.681 4.712 0 40 DJAB O=C(N/C=C/c1ccccc1)OCc1c(Cl)cccc1Cl 3105665 TWMIOUIICYZPRY-MDZDMXLPSA-N 322.191 4.891 0 40 DJAB Cc1cccc(C(=O)Nc2nc(-c3ccccc3)c(C)s2)c1 4747862 YNYUBRZZJFIQMI-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1ccc(C)c(/C=C/c2cc(C(=O)O)c3ccccc3n2)c1 6430678 UAEGTFKWKADHGT-MDZDMXLPSA-N 303.361 4.720 0 40 DJAB CCCCN(CC)Cc1c(C)nc2c(C)cc(Cl)cc2c1O 8717229 CGOIRUUKOBVITG-UHFFFAOYSA-N 320.864 4.833 0 40 DJAB CCOc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1 10335823 UCDOHFCSJQSAHX-UHFFFAOYSA-N 311.425 4.780 0 40 DJAB Cc1ccc(NC(=O)CCc2ncc(-c3ccccc3)o2)c(C)c1 14095772 OJQNIIOZMJKSRG-UHFFFAOYSA-N 320.392 4.530 0 40 DJAB CC[C@H](CNCc1ccccc1Cl)Oc1cccc(C)c1 19737609 SAUVEBVPHLEDTL-MRXNPFEDSA-N 303.833 4.596 0 40 DJAB CC(C)(C)c1ccc(OC[C@@H]2CCCNC2)c(C(C)(C)C)c1 20221675 IJWPGBOKUJLOAP-OAHLLOKOSA-N 303.490 4.660 0 40 DJAB CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2C2CC2)cc1 28295966 OIOANPBLSGJLNJ-LBPRGKRZSA-N 301.459 4.626 0 40 DJAB Clc1ccc(CSc2nccn2C2CC2)c2ncccc12 31655321 RPFOKMUKNJJHBF-UHFFFAOYSA-N 315.829 4.712 0 40 DJAB COc1cc(Br)c2oc(-c3ccc(C)cc3)nc2c1 45920232 PPUDGFVJQZUHJY-UHFFFAOYSA-N 318.170 4.574 0 40 DJAB CCN(C(=O)c1ccc(COC)cc1)c1cccc2ccccc12 46301874 SQQFYXYEFWMGMH-UHFFFAOYSA-N 319.404 4.653 0 40 DJAB Cn1cc(CC(=O)Nc2ccc(C(C)(C)C)cc2)c2ccccc21 48312368 RNERMQLLYJMISS-UHFFFAOYSA-N 320.436 4.657 0 40 DJAB CCCCN1CCCC[C@@H]1c1cnc(N2CCCCC2)c(C)c1 72219184 VZHDDCMISYXPIT-LJQANCHMSA-N 315.505 4.707 0 40 DJAB C[C@@H](Cc1cccc(F)c1)C(=O)N(C)c1ccc2ccccc2c1 84640743 YSLBLPYHEAOIAK-HNNXBMFYSA-N 321.395 4.821 0 40 DJAB C[C@H](c1ccccc1)N(C)C(=O)c1cc(-c2ccccc2)ns1 84656462 GRDKOTUWJFHLDS-CQSZACIVSA-N 322.433 4.643 0 40 DJAB O=C(CCc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 96656550 GRLXCNSTYIIZBJ-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB CC(C)[C@@H]1CC[C@@H](C)[C@@H](C(=O)c2cccc3ccccc23)C1=O 102632822 LUSSAOZZNOQDCA-SIXWZSSISA-N 308.421 4.910 0 40 DJAB O=C(O)c1cccc2c1N[C@H](c1ccccc1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]21 169704895 PDTXZAZUEFJOMH-HLULTAIVSA-N 319.404 4.681 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1C 223257784 ZVJYVIZQBYBNIA-UHFFFAOYSA-N 321.342 4.894 0 40 DJAB Cc1ccc(C(=O)NCCCc2ccccc2Cl)c(Cl)c1 225001231 PBMUDCYSEINWFL-UHFFFAOYSA-N 322.235 4.664 0 40 DJAB Cc1cccc(C)c1C[C@@H](Oc1ccccc1C(C)C)C(=O)O 225031273 YEGVLYJDQQZZNQ-LJQANCHMSA-N 312.409 4.502 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1cccc(C)c1 408589132 YXOGXKLZHPPAER-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB C[C@@H]1CCCCN(C(=O)c2ccccc2Cc2ccccc2)C1 1538852378 UJQICABJOJFRQJ-QGZVFWFLSA-N 307.437 4.540 0 40 DJAB O=C(CSc1ccccc1)Nc1c(Cl)cccc1Cl 573980 SITPOTAWJJRUSC-UHFFFAOYSA-N 312.221 4.724 0 40 DJAB CC[C@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(C)=O 1269954 OKVUYXINBKFLCD-WNYOCNMUSA-N 308.425 4.621 0 40 DJAB O=C(CCSc1ccccc1Cl)Nc1ccccc1F 3231102 CGTKPZYISIAHFV-UHFFFAOYSA-N 309.793 4.600 0 40 DJAB Cc1ccc(C(=O)OCc2ccc(Cl)cc2Cl)cc1C 3251898 OKGYAEPWAZMINT-UHFFFAOYSA-N 309.192 4.967 0 40 DJAB Brc1ccc(SCCOc2ccccc2)cc1 3470117 HZPHJOZMCVKFLN-UHFFFAOYSA-N 309.228 4.620 0 40 DJAB C[C@@H]1CCC[C@@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1C 6175659 WSGSZFKVDXORQE-JTNHKYCSSA-N 314.351 4.652 0 40 DJAB CC(C)(C)c1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc1 7885909 FNMAYMZVNHNRBL-LJQANCHMSA-N 320.436 4.713 0 40 DJAB Cc1ccccc1N(CC(=O)c1ccccc1)C1=NCCCCC1 8415763 HDVMWSMTPRAOHN-UHFFFAOYSA-N 320.436 4.657 0 40 DJAB CCCCC(=O)Nc1ccc(-c2nc3cc(OC)ccc3o2)cc1 23410378 KTBTVBFCONBOGI-UHFFFAOYSA-N 324.380 4.632 0 40 DJAB Clc1c(-c2nc(-c3cccnc3)no2)sc2ccccc12 26329940 DFQLPGSSIOOPEN-UHFFFAOYSA-N 313.769 4.667 0 40 DJAB O=C(NCc1cccc(Oc2ccccc2)c1)NC1CCCCC1 32933428 AMYXQNIVWJIFGV-UHFFFAOYSA-N 324.424 4.611 0 40 DJAB Cc1ccc(SCc2ccc(C(=O)NC(C)(C)C)cc2)cc1 33793971 BCYINJRMFAXHPE-UHFFFAOYSA-N 313.466 4.816 0 40 DJAB COc1ccc(-c2nc(-c3cccc(N)c3)sc2C)cc1C 41626776 XCMWYAXABAKEBN-UHFFFAOYSA-N 310.422 4.685 0 40 DJAB CCCOc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2C)cc1 59351412 CDBRCVOUTGUJJZ-MRXNPFEDSA-N 311.425 4.583 0 40 DJAB CC(C)n1ncc2c1N=C(O)C[C@@H]2c1cccc2ccccc12 71279328 WEVVKQCWUMSEFH-MRXNPFEDSA-N 305.381 4.741 0 40 DJAB CCCCN1CCC[C@H]1c1cccnc1N(C)c1ccccc1 72214264 JQRXQJAUCYYRMI-IBGZPJMESA-N 309.457 4.787 0 40 DJAB Cc1cc([C@H]2CCCCN2CC(C)C)cnc1N1CCCCC1 72219183 ZEOFKUFMWKMMLC-LJQANCHMSA-N 315.505 4.563 0 40 DJAB Cc1cccc(Cl)c1NC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 72306406 LCXZKJWWFIQMQD-ZIAGYGMSSA-N 303.764 4.530 0 40 DJAB CC[C@@H](NC(=O)c1ccc(N2CCCCC2)cc1)c1ccccc1 113943578 OFFWQWKSVHTPLB-HXUWFJFHSA-N 322.452 4.558 0 40 DJAB CC(C)[C@H](NCC[C@H]1CCOC1)c1ccc(Cl)c(Cl)c1 544372920 FHQWISZWYUVTPF-LRDDRELGSA-N 316.272 4.707 0 40 DJAB CC[C@H](C(=O)c1ccc(Br)c(F)c1)c1ccccc1 575362165 JYEPSFPRRHPKPI-ZDUSSCGKSA-N 321.189 4.965 0 40 DJAB Cc1ccc(C(=O)Nc2ccccc2OC(F)F)c(Cl)c1 386395 LJTNZSALXRTCBA-UHFFFAOYSA-N 311.715 4.502 0 40 DJAB CCCC[C@H](CC)C(=O)Nc1nc2ccc(OCC)cc2s1 2061848 YPRLVUMHIXBECN-LBPRGKRZSA-N 320.458 4.850 0 40 DJAB O=C(COc1ccccc1F)Nc1ccccc1-c1ccccc1 5456135 DNSPIXFFXCZOOR-UHFFFAOYSA-N 321.351 4.510 0 40 DJAB CCc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1 6124727 KJKWYDJNSHNWRI-UHFFFAOYSA-N 312.394 4.526 0 40 DJAB O=C(C[C@@H]1C=CCC1)Nc1ccc(Cl)c(C(F)(F)F)c1 8136497 GZAYVFBNMXUVJR-SECBINFHSA-N 303.711 4.654 0 40 DJAB COc1ccc([C@@H](NC(=O)Nc2ccc(C)cc2)C(C)C)cc1 10383052 XBYKQFBBACJRFK-SFHVURJKSA-N 312.413 4.522 0 40 DJAB CC(C)c1ccc(CCC(=O)N2c3ccccc3C[C@H]2C)cc1 10449920 WZXZTSLKHZZIOT-MRXNPFEDSA-N 307.437 4.720 0 40 DJAB CCc1ccccc1NC(=O)CSc1ccccc1Cl 16481700 PCJMVOYGBRVWEK-UHFFFAOYSA-N 305.830 4.633 0 40 DJAB Cc1ccsc1CNC(=O)CCc1ccc(C(C)(C)C)cc1 25718113 RDURHRBEUHRSJI-UHFFFAOYSA-N 315.482 4.603 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1S 31791488 JNLVWNQBBGAIEU-UHFFFAOYSA-N 313.209 4.926 0 40 DJAB O=C(CCc1ccc(Cl)cc1Cl)N1CCc2ccccc21 43727966 QHPNXUXMUVYJQD-UHFFFAOYSA-N 320.219 4.515 0 40 DJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(F)cc1 44850368 JRBKWQAFAVXOHS-SFHVURJKSA-N 323.367 4.775 0 40 DJAB O=C(c1csc2ccccc12)N1CC[C@@H](c2ccccc2)C1 84525535 UTFWTIKZGKLVMW-OAHLLOKOSA-N 307.418 4.531 0 40 DJAB CC(C)C[C@@H](NCc1cccc2cccnc12)c1ccccn1 96476678 VNIHFPDSZUPQJK-LJQANCHMSA-N 305.425 4.507 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3C(=O)C[C@]12C 118924716 IUJIIZWBDHXZCJ-JHGMSEHPSA-N 314.469 4.579 0 40 DJAB CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@H]1CCCC(=O)O1 299817151 HMMBXEDQZSAPEQ-MTJQIUNSSA-N 318.457 4.638 0 40 DJAB in-vitro Cc1ccc(C)c(-c2csc(NC(=O)C3CCCCC3)n2)c1 1791021 AXNUMORHYMQQFE-UHFFFAOYSA-N 314.454 4.946 0 40 DJAB CCCCCc1ccc(C(=O)CCCCC(=O)OCC)cc1 2580379 FRHJDBOHDSMOMM-UHFFFAOYSA-N 304.430 4.726 0 40 DJAB O=C(/C=C/c1cccs1)OCc1ccc(Cl)cc1Cl 3263060 NGLKMDUGLXAXEM-AATRIKPKSA-N 313.205 4.812 0 40 DJAB CC(=O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)OC=O 3851391 LVMFSGRJDKFVAO-ZAWLATJESA-N 308.462 4.530 0 40 DJAB COC1=CC2=CC[C@H]3[C@@H]4CC[C@@]5(CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 3982465 HECCEGWAJYZYKW-SJFWLOONSA-N 314.469 4.858 0 40 DJAB biogenic Fc1ccc(/C=C/c2nnc(-c3ccccc3Cl)o2)cc1 4657179 HBUDGXGATTVPMQ-JXMROGBWSA-N 300.720 4.700 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2ccccc2C(C)C)cc1 5752575 JODUBLHBFALFAV-UHFFFAOYSA-N 311.425 4.916 0 40 DJAB CCCCCCOc1ccc(C(=O)NC2CCCCC2)cc1 5951180 DWJZKKJRDFVAAZ-UHFFFAOYSA-N 303.446 4.708 0 40 DJAB CCCCN(C(=S)Nc1ccc(F)cc1)C1CCCCC1 5978256 AIRMTEVZQIODFX-UHFFFAOYSA-N 308.466 4.957 0 40 DJAB CCCCOc1ccc(NC(=S)Nc2ccccc2)cc1 6240910 ULZIGLXKOWCAIY-UHFFFAOYSA-N 300.427 4.674 0 40 DJAB CCc1cccc(C)c1NC(=O)CSCc1cccc(F)c1 7146049 MDWIQIWTIFQVBD-UHFFFAOYSA-N 317.429 4.568 0 40 DJAB Cc1c(C(=O)N(C)Cc2ccc(Cl)s2)oc2ccccc12 7981604 LVWRGKNNFDCUAL-UHFFFAOYSA-N 319.813 4.728 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)Nc1ccccc1F 8382796 PWMUKONPIRVSEC-UHFFFAOYSA-N 309.340 4.630 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1SC 8496211 IDPJGGUTMJCNHR-MRXNPFEDSA-N 315.438 4.513 0 40 DJAB CC(=O)c1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)cc1 13789850 HZGKNHCSKPYPBD-UHFFFAOYSA-N 318.829 4.660 0 40 DJAB Cc1oc(-c2ccccc2)nc1CN[C@H](C)c1ccccc1F 40040806 WKSXSOVJXMAOIY-CYBMUJFWSA-N 310.372 4.640 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)NCCc1ccccc1F 40098045 OTDJFAPKXNHYJX-UHFFFAOYSA-N 314.404 4.622 0 40 DJAB C[C@H](c1ccc(F)cc1)[S@](=O)Cc1ccc(Cl)s1 78556147 AVUHAUFEYMAAFG-LZVRBXCZSA-N 302.823 4.551 0 40 DJAB CCCC[C@@H](CC)CNC(=O)C1(c2ccccc2)CCCC1 225118319 XSQRGUKHMBJHMP-QGZVFWFLSA-N 301.474 4.831 0 40 DJAB Clc1ccc(CN2c3cc(Cl)ccc3N3CCC[C@@H]32)cc1 2635420 BTWBHZFQCQJJBY-KRWDZBQOSA-N 319.235 4.940 0 40 DJAB COc1ccc(Cl)cc1NC(=O)c1ccc2ccccc2c1 3192528 UWWZOWCYXCDXDW-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB CC(=O)[C@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C 5015186 JWAHBTQSSMYISL-CGXNFDGLSA-N 312.453 4.788 0 40 DJAB biogenic Cc1cc(C)n(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 5697925 LHZMFWPUOVARCI-UHFFFAOYSA-N 324.236 4.919 0 40 DJAB CCc1cccc(NC(=O)COc2ccc(C(C)C)c(C)c2)c1 6304353 IXHSZQJKFWFLAP-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB C[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1cccs1 12802227 AZUNSFPQBQKKOS-MRVPVSSYSA-N 300.210 4.546 0 40 DJAB CCCCOc1ccc(NC(=O)C(CC)CC)c2cccnc12 15841170 JXHOWJDWZXORQM-UHFFFAOYSA-N 314.429 4.788 0 40 DJAB Cc1nc2ccccc2nc1COc1ccc(C(C)(C)C)cc1 16265308 SFWVMYMIIPMLAW-UHFFFAOYSA-N 306.409 4.815 0 40 DJAB CCCCc1ccc(NC(=O)Cc2cccc3cccnc23)cc1 25527250 PIEXXKVYIWOEFE-UHFFFAOYSA-N 318.420 4.759 0 40 DJAB CSc1ccc(C)c(C(=O)Nc2cccc3ncccc23)c1 32906336 BAXGVNJSICISPG-UHFFFAOYSA-N 308.406 4.517 0 40 DJAB Fc1cc(F)cc(NC(=S)Nc2cc(F)ccc2Cl)c1 71761058 FBRQACLJLVKAAA-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB CC(C)CN1CCC[C@H]1c1cccnc1NC1CCCCC1 72214022 ZYFMFOKEOBQHKG-SFHVURJKSA-N 301.478 4.619 0 40 DJAB C[C@@H](c1ccc(C(F)(F)F)cc1)[S@@](=O)C1CCCCC1 95962101 MGMLANBTRXTILC-YBTHPKLGSA-N 304.377 4.848 0 40 DJAB Cc1c(-c2ccccc2)sc2nc(C3CCCC3)[nH]c(=O)c12 97512884 ZYSGLCFRZHQWHL-UHFFFAOYSA-N 310.422 4.618 0 40 DJAB Cc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1 409135312 YGOKHERFOFAVDX-LFIBNONCSA-N 315.438 4.612 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1cccc(OCC(C)C)c1 568637 ALKWOPZAUFRSNT-UHFFFAOYSA-N 317.816 4.936 0 40 DJAB COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@H]34)[C@@]2(C)CC1 3881393 WSIQEGIPGPEMTC-VYMYIBDJSA-N 300.442 4.659 0 40 DJAB biogenic C[C@@H]1CCCCN1CCOc1ccccc1Cc1ccccc1 4411297 DTDSPIAJPFKPGJ-GOSISDBHSA-N 309.453 4.531 0 40 DJAB Brc1cccc(/C=C/c2nc3ccccc3o2)c1 5705074 XQCZKZDWHOTRHV-CMDGGOBGSA-N 300.155 4.761 0 40 DJAB CCCCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 7078107 RQAJZNMYZYBWBC-UHFFFAOYSA-N 312.442 4.654 0 40 DJAB Cc1c(O)ccc2c(CNc3ccc(C(C)C)cc3)cc(=O)oc12 7225178 BMIAJFKQTWTOTD-UHFFFAOYSA-N 323.392 4.543 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2c(Cl)cccc2Cl)cc1 8497329 FGBWRPOMLKQLFT-NSHDSACASA-N 324.207 4.708 0 40 DJAB COc1ccc2c(c1)CCCN2C(=O)c1cc2ccccc2s1 10542561 TWCDKMFVWRQOCL-UHFFFAOYSA-N 323.417 4.503 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2c(C)cc(C)cc2Cl)cc1 12755035 BXPCYQKDSXDYJV-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB O=C(Cc1ccccc1)Nc1ccc([C@H]2CC2(Cl)Cl)cc1 12858313 XGDQYSWYTHTVGI-OAHLLOKOSA-N 320.219 4.529 0 40 DJAB O=C(CCSC/C=C/c1ccccc1)Nc1ccccc1F 12977374 NEBRKBBOWIEMQK-RMKNXTFCSA-N 315.413 4.601 0 40 DJAB S=C(Nc1ccccc1)Nc1ccc2c3c(cccc13)CC2 17517985 HWNOYJUKZBLANX-UHFFFAOYSA-N 304.418 4.747 0 40 DJAB C[C@H](N[C@@H](C)c1cccs1)c1cccc(Br)c1 20148240 JCBUUUZWBBBREJ-QWRGUYRKSA-N 310.260 4.922 0 40 DJAB C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1cc2ccccc2o1 45574804 TWDHKYVSLIQGNC-SNVBAGLBSA-N 317.747 4.716 0 40 DJAB Cc1cc([C@H](C)NC(=O)c2sccc2C2CC2)c(C)s1 49376611 BIKTYLJPTULERB-JTQLQIEISA-N 305.468 4.795 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1Cl 71761230 HEZRITFNDHAWGO-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB COC(=O)c1cscc1Nc1c(Cl)cccc1Cl 80812924 QSSGUHHGMRHQIB-UHFFFAOYSA-N 302.182 4.585 0 40 DJAB in-vitro Cc1cc2ncn(-c3ccc(Br)c(F)c3)c2cc1C 95915960 HJSFDOSGZJQGHM-UHFFFAOYSA-N 319.177 4.544 0 40 DJAB COc1cc(C)c(N2C(=S)NC(C)(C)C=C2C)cc1C(C)C 103767975 XBPRDVXTPGBTLW-UHFFFAOYSA-N 318.486 4.504 0 40 DJAB Cc1ccc([C@H](C)NC(=O)CCc2cccc3ccccc23)cc1 222675367 BGPJXPZJVZMMPX-KRWDZBQOSA-N 317.432 4.958 0 40 DJAB CCCNCc1c(C)n(CC)c2ccc(O[C@H](C)CC)cc12 223767623 CAPGHGVLIKWOAO-CQSZACIVSA-N 302.462 4.647 0 40 DJAB Cc1cc(C)c2oc(-c3cc(-n4cccc4)ccc3O)nc2c1 226281800 ICTZHCVWWSYDLU-UHFFFAOYSA-N 304.349 4.608 0 40 DJAB COC(=O)c1ccc2nc(C)cc(Nc3ccc(C)c(C)c3)c2c1 144064 DZLIQKBDGBIRBX-UHFFFAOYSA-N 320.392 4.690 0 40 DJAB Cc1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1C 505198 HQHJPVPKMISRSK-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB Cc1cc(-c2noc(-c3c(F)cccc3F)n2)c2ccccc2n1 1426773 MYEXUEPHTYNUST-UHFFFAOYSA-N 323.302 4.538 0 40 DJAB O=c1oc2ccc(Cl)cc2c(Nc2ccccc2)c1Cl 1673923 DALZETJJUORIPX-UHFFFAOYSA-N 306.148 4.843 0 40 DJAB CC(=O)Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1724359 XERUDOUWRFZUNN-UHFFFAOYSA-N 307.391 4.912 0 40 DJAB COc1ccc([C@@H]2NN=C(c3ccccc3)S2)c2ccccc12 2987365 DFCPACBQEZAMNN-LJQANCHMSA-N 320.417 4.545 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 5471203 IABBDHOXHRVAOU-OAHLLOKOSA-N 311.425 4.699 0 40 DJAB CC(=O)Oc1ccc(C)cc1-c1csc(-c2ccccc2)n1 5539322 FQLOMFLTSUIJFI-UHFFFAOYSA-N 309.390 4.711 0 40 DJAB COc1cccc(CC(=O)Nc2ccc(-c3ccccc3)cc2)c1 6886490 XLRFFTFAGGHDRN-UHFFFAOYSA-N 317.388 4.543 0 40 DJAB Cc1nc2scc(C)n2c1/C=C/c1nc2ccccc2s1 7503297 MWUUHUJRACTPGK-BQYQJAHWSA-N 311.435 4.793 0 40 DJAB CC[C@@H](NC(=S)Nc1cccc(F)c1)c1ccc(C)cc1 8078737 JAJPROSTGODGPD-MRXNPFEDSA-N 302.418 4.572 0 40 DJAB CCC[C@@H](C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1 15567188 OFHDNDCFYZLPFK-MRXNPFEDSA-N 308.381 4.659 0 40 DJAB C[C@@]12CC3CC(NC(=O)c4ccc(Cl)cc4)(C1)C[C@](C)(C3)C2 16605665 WBCPAPFJGGHACD-DFDFAMMDSA-N 317.860 4.819 0 40 DJAB O=C(CCc1ccsc1)N[C@H](c1cccs1)C1CCCC1 32396859 HUFAHUNMGMVZTH-KRWDZBQOSA-N 319.495 4.790 0 40 DJAB Cc1ccc2nc(-c3ccccc3)c(NCc3ccccc3)n2c1 35616131 PPKPREDMOKCYLO-UHFFFAOYSA-N 313.404 4.922 0 40 DJAB O=C([C@@H]1CCCc2ccccc21)N1CCC[C@H]1c1ccsc1 46911843 LWAFVQGHRIOZSZ-MSOLQXFVSA-N 311.450 4.532 0 40 DJAB Clc1cc(Br)ccc1-c1nc2ccccc2o1 73637656 ZZIOVKYKSLIWIZ-UHFFFAOYSA-N 308.562 4.911 0 40 DJAB CC(C)(C)[C@@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCC1 79479125 JPRGEDFMRMGLKO-CYBMUJFWSA-N 323.462 4.516 0 40 DJAB Cc1cc(C)cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 96171001 RCGRFNWWCJUAAJ-UHFFFAOYSA-N 324.302 4.846 0 40 DJAB CCCN[C@@H](CC)c1ccc(OCc2ccccc2)c(OC)c1 222636828 GJFWFPLBZVIFHT-SFHVURJKSA-N 313.441 4.725 0 40 DJAB CC[C@@H](NC(=O)Cc1ccc(C)cc1)c1ccc2c(c1)CCCC2 223094207 SEFKJKZJGSHMMM-OAQYLSRUSA-N 321.464 4.684 0 40 DJAB CCc1ccc(CCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1 223471397 GAGGWRWOUJAIHF-GOSISDBHSA-N 323.480 4.984 0 40 DJAB Cc1ccc(C[C@@H](Oc2ccc3ccccc3c2)C(=O)O)c(C)c1 225026546 KUXBFFTZMNCXDR-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB Cc1cccc(C)c1C[C@@H](Sc1ccc(Cl)cc1)C(=O)O 225032254 YXCJJNJWJSMRLZ-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB Brc1cccc2c(OC3CCCCC3)ccnc12 685937240 CZBCHIDPSDMWPC-UHFFFAOYSA-N 306.203 4.709 0 40 DJAB Cc1ccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)c(C)c1 271651 GLCBXIJDQWIROR-UHFFFAOYSA-N 324.405 4.869 0 40 DJAB Cc1cccc(NC(=O)C[C@@H](c2ccc(F)cc2)c2ccco2)c1 521140 NMLXJMKFGIIHCG-SFHVURJKSA-N 323.367 4.888 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)Cc1ccccc1Cl 3592012 KHDSYJMCXQPEPX-UHFFFAOYSA-N 301.817 4.953 0 40 DJAB Cc1nc2ncc(-c3ccccc3)c-2c(Nc2ccc(F)cc2)[nH]1 6483129 NQCWONSLDUGAIF-UHFFFAOYSA-N 318.355 4.768 0 40 DJAB CCOc1ccc(Oc2ccc(NC(=O)C3CCC3)cc2)cc1 7758036 FHFVAONWLUDNJX-UHFFFAOYSA-N 311.381 4.616 0 40 DJAB Cc1cccc(NC(=O)c2ccc(COc3ccccc3)cc2)c1 8395068 LJZBFQVYOWQDPV-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB Cc1ccccc1NC(=S)Nc1ccccc1C(F)(F)F 13788628 IHJDIYYLXQOZCC-UHFFFAOYSA-N 310.344 4.823 0 40 DJAB CC(C)[C@H](C)NC(=O)c1cc2sc3ccccc3c2s1 14092809 FRWAZMUTDUORND-JTQLQIEISA-N 303.452 4.890 0 40 DJAB Cc1ccc([C@H]2CC(=O)c3c(-c4ccccc4)ccnc3C2)cc1 14163999 LCIHEGACJWESRT-GOSISDBHSA-N 313.400 4.970 0 40 DJAB CC(C)c1ccc(-c2nc(C(=O)Nc3ccncc3)cs2)cc1 29564740 GHZNHYCGZCGRQY-UHFFFAOYSA-N 323.421 4.581 0 40 DJAB O=C(CCc1ccc(F)cc1)Nc1cccc(Cl)c1Cl 32736186 IPAFCEWPKFRBOF-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc3nc(C)sc3c2)C1(C)C 32843309 PBNYLRCNQQWCEE-CJNGLKHVSA-N 314.454 4.782 0 40 DJAB Cc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1 33328040 WRRACCNDZGACAF-ZSOIEALJSA-N 303.283 4.507 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)N1CC[C@@H]2CCCC[C@H]2C1 40099241 BLQLESWEMSGFSV-KBPBESRZSA-N 306.837 4.692 0 40 DJAB O=C(Nc1cccc(COCCc2ccccc2)c1)C1CCCC1 65092689 NNJFXJXSYSHKBI-UHFFFAOYSA-N 323.436 4.575 0 40 DJAB COc1ccc2cc(CNc3c(C)nn(C(C)C)c3C)ccc2c1 95352909 BDKCGNOFAGNYOQ-UHFFFAOYSA-N 323.440 4.855 0 40 DJAB COc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1F 95916042 ZXALEPYELKILAS-UHFFFAOYSA-N 306.336 4.732 0 40 DJAB CC[C@@H](NC(=O)c1ccccc1F)c1ccc2c(c1)CCCC2 223020845 MXMOHPAXIYWDIO-LJQANCHMSA-N 311.400 4.586 0 40 DJAB CCC1CCC(C(=O)Nc2ccc(Br)cc2C)CC1 241673 AIRSPARDOLIERM-UHFFFAOYSA-N 324.262 4.912 0 40 DJAB CC(=O)c1cc(C)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 265319 OFFQAEJTKSUQPD-UHFFFAOYSA-N 310.393 4.714 0 40 DJAB O=C(C[C@H](NCc1ccccc1)c1ccccc1)c1ccccc1 1664746 CMEWSOAICFSPKX-NRFANRHFSA-N 315.416 4.791 0 40 DJAB COc1cc2ccccc2cc1C(=O)Nc1cc(C)ccc1C 3597980 PBTJIISEYYAQME-UHFFFAOYSA-N 305.377 4.718 0 40 DJAB O=C1O[C@@](Sc2ccccc2)(c2ccccc2)c2ccccc21 4747985 QKMHFWUCQWHWJY-HXUWFJFHSA-N 318.397 4.850 0 40 DJAB Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccccc1C(C)C)C2 11368715 XJCVAGNNNKGIJW-GOSISDBHSA-N 311.450 4.774 0 40 DJAB COc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1N 22048526 ORQCVARUEKAYEL-UHFFFAOYSA-N 316.360 4.753 0 40 DJAB in-vitro Cc1cccc(-c2nc(Cl)n(-c3ccc(Cl)cc3)n2)c1 22125341 LYBTUQHEPUNFJQ-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB Cc1ccsc1C(=O)N[C@H](c1ccccc1)c1cccs1 25602373 DVORWHZDEMAAPA-OAHLLOKOSA-N 313.447 4.637 0 40 DJAB COc1ccccc1[C@@H](C)N(C)C(=O)Nc1ccccc1Cl 40095601 PJMKATPYWCVWPC-GFCCVEGCSA-N 318.804 4.574 0 40 DJAB O=C(Nc1cccc(Cl)c1F)N1CC[C@@H]2CCCC[C@@H]2C1 40103687 WPKOWGDXMOCUBU-NWDGAFQWSA-N 310.800 4.523 0 40 DJAB Cc1cc(C)c2nc(-c3ccc(Br)cc3F)[nH]c2c1 73638282 YKYLFBKCPZVBSU-UHFFFAOYSA-N 319.177 4.748 0 40 DJAB C[C@H](Oc1ccc(Cl)c(F)c1)c1nnc(-c2cccs2)o1 76556535 NTUJCQWPDXNCGH-QMMMGPOBSA-N 324.764 4.731 0 40 DJAB CC(C)c1ccccc1O[C@H](Cc1ccccc1Cl)C(=O)O 225056529 MLBYGQWJZYPXFO-QGZVFWFLSA-N 318.800 4.538 0 40 DJAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(C(C)C)cc2)C1=O 409011021 FKIJFACOVZGTEO-JXCQQFQQSA-N 303.427 4.645 0 40 DJAB Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NCc1ccc(F)cc1 287019 PSRWWQVARJZAIO-IBGZPJMESA-N 308.400 4.783 0 40 DJAB CN(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 1724567 IKUSCBOQDLHKRC-UHFFFAOYSA-N 303.405 4.545 0 40 DJAB COc1cccc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c1 1994084 GOOFEDGESPMRRH-ACCUITESSA-N 319.360 4.607 0 40 DJAB Cc1[nH]c2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2c1C 3421151 APZSWYRGUDRXHH-IBGZPJMESA-N 318.420 4.592 0 40 DJAB CCCCc1ccc(NC(=S)Nc2ccc(O)cc2)cc1 3504101 OWWWHQHIOXKPPL-UHFFFAOYSA-N 300.427 4.544 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2cccc3ccccc23)c1 3608620 SGWBXTKNNMVTCJ-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB Cc1nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2s1 4072499 HIMRLKKKYWGNFJ-UHFFFAOYSA-N 317.801 4.902 0 40 DJAB Cc1cccc(Nc2[nH]c(C)nc3ncc(-c4ccccc4)c2-3)c1 5553863 ZVKVNLCNQRWPNW-UHFFFAOYSA-N 314.392 4.937 0 40 DJAB CC(C)Oc1ccccc1/C=C1\C(=O)Nc2ccc(Cl)cc21 6538862 UOXNSKZWXOCIQP-DHDCSXOGSA-N 313.784 4.620 0 40 DJAB Cc1cc(C)cc(NC(=O)c2ccc(COc3ccccc3)o2)c1 8428215 KITBZMGLEJIFAW-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB CCc1ccccc1NC(=O)c1occc1COc1ccccc1 14049899 TVWATRJSRNICFI-UHFFFAOYSA-N 321.376 4.673 0 40 DJAB O=C(NCCc1cccs1)c1ccccc1Oc1ccccc1 17909554 NYZZXPNFCRAGNP-UHFFFAOYSA-N 323.417 4.513 0 40 DJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc2ccccc2c1 19932254 IDGNGLRTTQDIJI-HNNXBMFYSA-N 319.404 4.808 0 40 DJAB Cc1cccc(NC(=O)c2cc(C3CC3)nc3ccccc23)c1 21555425 UNSHAXSDYLIYCD-UHFFFAOYSA-N 302.377 4.673 0 40 DJAB O=C(NC(C1CC1)C1CC1)c1ccc(-c2ccccc2Cl)o1 22385403 UUZXTVMVJPBUBJ-UHFFFAOYSA-N 315.800 4.518 0 40 DJAB CC1CCN(Cc2c(-c3ccc(F)cc3)[nH]c3ncccc23)CC1 57762048 LEJALUPVQKDUJC-UHFFFAOYSA-N 323.415 4.601 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(F)ccc2Cl)cc1F 71761695 OHIODMUGJLDIPE-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB C[C@H](Sc1nnc2ccc(C(F)(F)F)cn12)c1ccccc1 73460145 XKCLMYKNHITYLM-JTQLQIEISA-N 323.343 4.601 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)c1ccc(F)c(F)c1F 95916670 ASTQYKFRUQMMOB-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CCc2c[nH]c3ccccc23)C1 100787795 QIAHBQIVPBXZPK-HRAATJIYSA-N 324.468 4.528 0 40 DJAB biogenic C[C@]1(O)C[C@@]2(C)[C@@H](CC[C@@]2(C)O)[C@@H]2CC[C@H]3CCCC[C@]3(C)[C@H]21 118927124 AUJYFVLNTWWEIM-XHPVEMRVSA-N 320.517 4.531 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2c(C)cccc2[C@@H](C)CC1(C)C 223227066 RGFZOZKYRDBXPT-DOTOQJQBSA-N 317.473 4.819 0 40 DJAB COc1ccc(CCC(=O)Nc2c(C)cc(C)cc2C)cc1C 225152646 UVCFYUSAXRPBIY-UHFFFAOYSA-N 311.425 4.500 0 40 DJAB Cc1ccc(NC(=S)NCCCc2ccc(Cl)cc2)cc1 225542767 NUZFVXVGTYYVAW-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB Cc1ccc(NC(=O)c2cccs2)c(C(=O)c2ccccc2)c1 259152 JAXKBLSNOFGKEQ-UHFFFAOYSA-N 321.401 4.540 0 40 DJAB CC(=O)Nc1ccc(-c2csc(Nc3ccccc3C)n2)cc1 321931 HQPKUYXBMNBYJH-UHFFFAOYSA-N 323.421 4.821 0 40 DJAB Cc1ccc(C(C)C)c(OCC(=O)Nc2c(C)cccc2C)c1 362682 VRSVWWULHKKCOH-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)NCc1ccccc1 984835 ZCNHLUGBYGTMQS-UHFFFAOYSA-N 315.416 4.525 0 40 DJAB Cc1cc(C)c(C)c(C(=O)c2ccccc2Br)c1C 1615111 OAZPBFWBRRIFIC-UHFFFAOYSA-N 317.226 4.914 0 40 DJAB Cc1nc2c3cc(F)ccc3n(Cc3ccccc3F)c2s1 2347783 XZSWMOGBJYCTIL-UHFFFAOYSA-N 314.360 4.886 0 40 DJAB O=C(c1cccc(Cl)c1)c1cccc(CN2CCCCC2)c1 2515007 AFZGZTFPZKDHAF-UHFFFAOYSA-N 313.828 4.557 0 40 DJAB Cc1ccc(C(C)C)c(OC(=O)c2ccc(OC(F)F)cc2)c1 3344594 AIFFPYSPSXEZFY-UHFFFAOYSA-N 320.335 4.939 0 40 DJAB Fc1cccc2sc(Nc3nc4c(F)cccc4s3)nc12 4137698 XWIBJZAZVONZEX-UHFFFAOYSA-N 319.361 4.928 0 40 DJAB aggregator c1csc(C2=NN3[C@@H](C2)c2ccccc2OC32CCCCC2)c1 4854213 RPKQWYPCEBVDSN-INIZCTEOSA-N 324.449 4.952 0 40 DJAB Clc1ccc(-c2nnc(COc3ccccc3Cl)o2)cc1 6128407 LSBDJWQJWQGMLJ-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB Cc1ccccc1-c1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 8209700 NLIPVESPBOXSME-UHFFFAOYSA-N 320.417 4.670 0 40 DJAB CC(C)CCOc1ccc(C(=O)Nc2ccc(F)cc2)cc1 8561093 MYMRLENWZPGXBP-UHFFFAOYSA-N 301.361 4.503 0 40 DJAB Cc1ccc(NC(=O)N[C@@H](C)c2ccc(F)cc2)cc1Cl 9499476 MMMFNNBWNIFPFZ-NSHDSACASA-N 306.768 4.670 0 40 DJAB O=C(Oc1ccc(/C=C/c2ccccn2)cc1)c1ccc(F)cc1 11858844 SWAJZEGNQTXTBD-NYYWCZLTSA-N 319.335 4.610 0 40 DJAB O=C(N[C@@H]1CCc2ccccc21)c1cc(F)c(Cl)cc1Cl 16472318 MVVYOWIBACHZSQ-OAHLLOKOSA-N 324.182 4.550 0 40 DJAB O=C(Nc1ccc2c(c1)CCC2)N1CCC[C@@H]1c1ccsc1 40105509 RCWJWVSADHFEIS-QGZVFWFLSA-N 312.438 4.606 0 40 DJAB COC(=O)C1=C(Nc2ccccc2)C=C(C)C[C@@H]1c1ccccc1 66088908 OCIFLBMJXPNORW-GOSISDBHSA-N 319.404 4.659 0 40 DJAB O=C(Nc1ccc2sncc2c1)c1ccc(Cl)cc1Cl 188241552 JCIYMIMZVZAKAA-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CCCCOc1ccc(NC(=O)C2(OCC)CCCCC2)cc1 225708519 MQVGNVBVHNXUCS-UHFFFAOYSA-N 319.445 4.543 0 40 DJAB CCCSc1ncnc2scc(-c3ccc(F)cc3)c12 1915573 VFOIQWWXFUWCES-UHFFFAOYSA-N 304.415 5.000 0 40 DJAB O=C(O)/C=C/c1ccc(OCc2ccccc2Cl)c(Cl)c1 8380281 ZICITGUCTNQIAU-SOFGYWHQSA-N 323.175 4.670 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c1 8480464 UBBPKPLUZLAGNI-LBPRGKRZSA-N 321.779 4.502 0 40 DJAB Cc1ccc(C)c(NC(=O)CCc2ncc(-c3ccccc3)o2)c1 8734959 KSOPCLRCSOOXPO-UHFFFAOYSA-N 320.392 4.530 0 40 DJAB Cc1nnc(-c2cc3ccccc3n2Cc2ccc(Cl)cc2)o1 9573862 HPLIOEAYCXNFBO-UHFFFAOYSA-N 323.783 4.701 0 40 DJAB C[C@H](COc1cccc2ccccc12)CN1C[C@@H](C)C[C@@H](C)C1 13764305 CNIUMNFDNVKUAK-KSZLIROESA-N 311.469 4.833 0 40 DJAB C[C@H](N[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 31624164 LDTLPOSPQMEXFV-LAUBAEHRSA-N 315.416 4.961 0 40 DJAB Clc1ccc(-c2nc(COc3cccc(Cl)c3)no2)cc1 31676551 TXACRKHIYMSMMY-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB Clc1ccc(CNNc2nc3c(Cl)cccc3s2)cc1 40542199 SOMXNKZCSPSNJC-UHFFFAOYSA-N 324.236 4.720 0 40 DJAB C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 59542764 BSQKCQWUHCAKQY-JRRMKBMNSA-N 320.517 4.531 0 40 DJAB Cc1cc(SC(C)(C)C)ccc1NCc1nnc(C2CC2)o1 86205176 QZWFTQNRXMGHAG-UHFFFAOYSA-N 317.458 4.758 0 40 DJAB Cc1cc(CN[C@@H]2CCc3ccccc32)cc(C)c1OC(F)F 96991691 ZFELVPDDCTXTDF-QGZVFWFLSA-N 317.379 4.682 0 40 DJAB CC1=NC(=N)S/C1=N\Nc1c(Cl)cc(Cl)cc1Cl 102568174 JYQUKAPTZJNFQA-SZQLFOTPSA-N 321.620 4.515 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 118914952 FBMMXOLGRMTVQU-HGDYXINXSA-N 316.485 4.803 0 40 DJAB CC(C)(C)NC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 224892625 KRPCABAZARRTLH-UHFFFAOYSA-N 320.392 4.537 0 40 DJAB C[C@@H]1[C@@H](NC(=O)c2ccc(Cl)cc2Cl)CCC[C@H]1C 245225013 KPBSACQEDPKOSX-BFVZDQMLSA-N 300.229 4.548 0 40 DJAB CC(C)[C@@H](C(=O)O)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C 260616220 HDIWSKKJCLSVEL-ABAIWWIYSA-N 309.837 4.541 0 40 DJAB CC[C@H](C)Oc1ccc(NC(=O)c2cncc3ccccc23)cc1 508158460 DXSPNTTUOKUIFF-AWEZNQCLSA-N 320.392 4.664 0 40 DJAB CC1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2)CC1 556312 XUOXQJZSXBXLIJ-KPKJPENVSA-N 320.436 4.575 0 40 DJAB CCCCCn1c(COc2ccc(OC)cc2)nc2ccccc21 2689201 NHFBOJIQBQFQOP-UHFFFAOYSA-N 324.424 4.814 0 40 DJAB Cc1ccc2nc(NC(=O)c3c(F)cccc3Cl)sc2c1 3378919 PAYNIEQSCWPRCI-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB CSc1cccc(NC(=O)Cc2coc3cc(C)ccc23)c1 3528481 DQLROHLRJOLLKE-UHFFFAOYSA-N 311.406 4.644 0 40 DJAB CC(=O)O[C@@]1(C)C2c3ccccc3C(c3ccccc32)C1(C)C 5048797 JNUADXVFRKWMAD-GRERDSQWSA-N 306.405 4.625 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)NC2C3CC4CC(C3)CC2C4)cc1 6358934 IKLUCQLEJMEGSX-VMPITWQZSA-N 323.480 4.764 0 40 DJAB Cc1cc2occ(CC(=O)N[C@H](C)c3cccs3)c2cc1C 12811009 NXUWPEYBZKEFAZ-CYBMUJFWSA-N 313.422 4.531 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(Cl)c1C 14013326 SAZNKEAWZLZQLI-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB Clc1ccc(SCCNCc2ccc3[nH]ccc3c2)cc1 15424185 HZCATORDBWGMIT-UHFFFAOYSA-N 316.857 4.703 0 40 DJAB CCN(CC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1 16681407 HXOYMMUFRHTUOY-UHFFFAOYSA-N 322.235 4.698 0 40 DJAB Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(C)nc2)c1 23042041 FSRHDYJGQBQWSB-UHFFFAOYSA-N 316.404 4.545 0 40 DJAB CC(C)(C)c1cc(NC(=O)c2ccc(-c3ccccc3)cc2)no1 27925268 KTNFRLXAYROJML-UHFFFAOYSA-N 320.392 4.891 0 40 DJAB O=C(Nc1c(Cl)cccc1Cl)c1ccc(F)c(F)c1F 28210886 VMPDOMJVXCBQHU-UHFFFAOYSA-N 320.097 4.663 0 40 DJAB c1ccc(CCN[C@H](Cc2ccccc2)c2ccccc2)cc1 31924077 KUMFECJUUBSOPA-JOCHJYFZSA-N 301.433 4.803 0 40 DJAB Cc1cccc(/C=C/c2nc(-c3cc(C(=O)O)co3)cs2)c1 58391894 BNTHVZLMAHJHIZ-AATRIKPKSA-N 311.362 4.580 0 40 DJAB Cc1nc(SCc2ccccc2)ccc1[C@H](N)c1ccccc1 72224500 JBUCYSDXLKHEQX-HXUWFJFHSA-N 320.461 4.730 0 40 DJAB C/C(=C\C(=O)N(Cc1ccc(F)cc1)C1CCCCC1)C1CC1 96297989 RTOJXONRDVYYEW-FYWRMAATSA-N 315.432 4.843 0 40 DJAB CCNCc1c(C)n(CC(C)C)c2ccc(OC(C)C)cc12 223763163 YYZXOODBXNLYOB-UHFFFAOYSA-N 302.462 4.502 0 40 DJAB Cc1ccc([C@H](NC(=S)Nc2ccccc2)C(C)C)c(C)c1 225762877 MFPQZSIJURPCJH-GOSISDBHSA-N 312.482 4.987 0 40 DJAB CCOc1ccc(NCc2cc(Cl)ccc2OCC)cc1 409113356 HYGIZJJLMMHMTA-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB CNc1ccccc1C(=O)OC(c1ccccc1)c1ccccc1 409182551 MNWFVWMXUQVQLU-UHFFFAOYSA-N 317.388 4.675 0 40 DJAB Cc1ccc2cc3cc(C(=O)NC4CCCCC4)sc3nc2c1 419867 LEPFRQRINDVJCH-UHFFFAOYSA-N 324.449 4.820 0 40 DJAB CSc1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)cc1 1004287 JUYYXEIHVDDUTL-UHFFFAOYSA-N 309.390 4.630 0 40 DJAB CCCCOc1ccc(C(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)cc1 3147927 LTRAYGBXICOLID-RDJZCZTQSA-N 317.473 4.810 0 40 DJAB Clc1nc(NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1 4695424 SIVBLLSGDLLNSJ-UHFFFAOYSA-N 313.832 4.664 0 40 DJAB CC(=O)O[C@@H]1c2ccccc2N[C@H](c2cccs2)C1(C)C 5606338 YUJZOYKBEAAFOL-HZPDHXFCSA-N 301.411 4.545 0 40 DJAB CC(C)CNCc1ccc(OCc2ccc(Cl)cc2)cc1 6883601 MUWJCXAKMVDBHP-UHFFFAOYSA-N 303.833 4.665 0 40 DJAB CN(Cc1cccc(Cl)c1)C(=O)Cc1ccc2ccccc2c1 12976388 AWOXBHMAXBBFEF-UHFFFAOYSA-N 323.823 4.694 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 14153885 ZTGVEAGSYRSGQH-IZZDOVSWSA-N 305.299 4.666 0 40 DJAB C[C@@H]1CCC[C@H](N2CCN(Cc3cccc4ccccc34)CC2)C1 19889540 CZCKYGJDLOMYKO-NQIIRXRSSA-N 322.496 4.536 0 40 DJAB CCCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1 44883467 FGUZRITYIKFQRE-INIZCTEOSA-N 311.425 4.583 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@H]2[C@H]3CC[C@H]1[C@H]2C3 227052258 XROMWFGFPUQVOV-KMLBKCHNSA-N 310.224 4.614 0 40 DJAB CCCCOc1ccc(Cl)cc1C(=O)Nc1cccc(F)c1 408587751 UGXJIHCULIWUDB-UHFFFAOYSA-N 321.779 4.910 0 40 DJAB Cc1oc2c(Cl)c(Cl)c(O)cc2c1C(=O)c1ccccc1 527808 NIFJFELIHOZUTC-UHFFFAOYSA-N 321.159 4.985 0 40 DJAB Cc1ccc(C(=O)c2ccc(CN3CCCCC3)cc2)cc1C 2514514 JWMNVYGUOZMEOU-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB CC(C)=C[C@@H]1[C@@H](C(=O)OCc2nc3ccccc3s2)C1(C)C 3152730 ZLNQLLFQSLSDQP-WBMJQRKESA-N 315.438 4.578 0 40 DJAB Cc1ccc(NC(=O)Nc2nc3c(Cl)cccc3s2)cc1 6923029 CWWFSBLLXIZVTB-UHFFFAOYSA-N 317.801 4.902 0 40 DJAB Cc1ccc(C)c(C(=O)NC(c2ccccc2)c2ccccc2)c1 7308484 ZZWSXHLUFLOTDE-UHFFFAOYSA-N 315.416 4.823 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2Cl)cc1Cl 13709757 HHNOSQDVKCYBMK-NSHDSACASA-N 324.207 4.708 0 40 DJAB CC[C@H](NC(=O)/C=C\c1ccc(OC(C)C)cc1)c1ccccc1 17056619 XKWVWWPOYHTGQY-LFDGNKEFSA-N 323.436 4.755 0 40 DJAB COc1cccc2cc(C(=O)Nc3c(C)cc(C)cc3C)oc12 19887872 PSIMKBNVIBPHTK-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB Clc1ccc(COc2ccc(CNC3CCCC3)cc2)cc1 22074225 IDHAJENUXJASQF-UHFFFAOYSA-N 315.844 4.951 0 40 DJAB COc1ccc(F)cc1-c1csc(-c2sccc2C)n1 28334253 OWCZKLABHSUTGE-UHFFFAOYSA-N 305.399 4.995 0 40 DJAB Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 38754105 WVAGPURQJASCHO-NRFANRHFSA-N 315.416 4.823 0 40 DJAB Cc1ccsc1CN(C)Cc1csc(C2CCCC2)n1 63993292 NCSLJMLMDPCMRG-UHFFFAOYSA-N 306.500 4.803 0 40 DJAB CCc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)cc1 64677349 VIMBJCRFJHCSSL-UHFFFAOYSA-N 322.433 4.933 0 40 DJAB c1ccc2oc(-c3nnc4sc(C5CCCCC5)nn34)cc2c1 96194067 XAKYALQZBQMBRZ-UHFFFAOYSA-N 324.409 4.647 0 40 DJAB Cc1c(F)cccc1NC(=O)CSc1ccc(Cl)cc1 409180130 PLBMAFDQVAHGEU-UHFFFAOYSA-N 309.793 4.518 0 40 DJAB O=C(/C=C/c1c(Cl)cccc1Cl)Nc1cccc(F)c1 147103 JAAXDQBSFYXHRV-BQYQJAHWSA-N 310.155 4.784 0 40 DJAB O=Cc1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1 4289303 BTPJWXKAPZVNAA-UHFFFAOYSA-N 317.719 4.718 0 40 DJAB C[C@H]1C=C[C@H](C)[C@@H](C(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1 5085544 URBRMKMYZLDTHF-CPLUKWAASA-N 318.416 4.827 0 40 DJAB Fc1ccccc1Nc1nnc(SCc2ccccc2)s1 6650308 RGLLWYDZPGOZIP-UHFFFAOYSA-N 317.414 4.713 0 40 DJAB CCCCNc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12 6662842 SXPADGFNQSNTPV-UHFFFAOYSA-N 323.352 4.955 0 40 DJAB Cc1cc2c(cc1C)[C@@H](c1cccc(OC(C)C)c1)CC(=O)N2 6820149 WTGBCDKKSZSWTA-QGZVFWFLSA-N 309.409 4.565 0 40 DJAB O=C(CC1CCCC1)N1CCC[C@H]1c1nc2ccccc2s1 8390328 IIDINLXHIPQXHV-HNNXBMFYSA-N 314.454 4.540 0 40 DJAB Cc1cccc(C)c1NC(=O)c1cccnc1Nc1ccccc1 22073078 IODSKRYEZUOCQS-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB Cc1ccc(C(=O)N(C2CC2)[C@@H](C)c2ccc(Cl)cc2)o1 58700222 QWGMFKKNQLLCDO-LBPRGKRZSA-N 303.789 4.607 0 40 DJAB CCOc1ccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1 69515792 BPVPPOHJOOUBBA-CQSZACIVSA-N 315.438 4.513 0 40 DJAB Brc1ccc(CNCC2CCCC2)c2ccccc12 85395144 DUBCCEQEAMJRCC-UHFFFAOYSA-N 318.258 4.882 0 40 DJAB CC=C=C[Sn](CCC)(CCC)CCC 195764392 XEGFREJACMCTLV-UHFFFAOYSA-N 301.062 4.936 0 40 DJAB CCCC[C@@H](CC)CNC(=O)c1ccc(N2CCCCC2)cc1 224124387 DEYNGFILINKQFS-QGZVFWFLSA-N 316.489 4.623 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)CCc2ccc(C)c(C)c2)c1 225335122 HHOZDUHIEQNAIK-GOSISDBHSA-N 309.453 4.730 0 40 DJAB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC(C)C)cc1 225621959 GIZZINDYXYOUTD-LJQANCHMSA-N 321.461 4.645 0 40 DJAB Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2C)cc1 2080142 RUJDYJPJJQYCKF-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)C1CCC1 2634809 FPXJFSOFNCGRNO-UHFFFAOYSA-N 308.406 4.702 0 40 DJAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)NC1CCCCC1 5604646 QCMHLHFRGBGSMB-UHFFFAOYSA-N 306.409 4.712 0 40 DJAB Cc1sc(-n2cccc2)c(C(=O)NC2CCCCCC2)c1C 6084032 NYCSGICLAQEGEK-UHFFFAOYSA-N 316.470 4.608 0 40 DJAB CCc1ccccc1NC(=O)CSCc1cc(C)cc(C)c1 7209000 GMUCVBKDMBZJRY-UHFFFAOYSA-N 313.466 4.738 0 40 DJAB Cc1ccc(/C=C(\Cl)c2nc(-c3cccs3)no2)cc1 7913271 IRDOSKPARGNDAV-XFXZXTDPSA-N 302.786 4.843 0 40 DJAB CNCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12 8377304 ZOIDUXODSKCGLJ-UHFFFAOYSA-N 311.812 4.792 0 40 DJAB Cc1cccc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1 12584533 PHOKOYMKUUPIOP-HXUWFJFHSA-N 311.388 4.984 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1 20455348 GBFOZOQGKLUIFR-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB CCOc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1C 22250637 GQXDIAPGTCTLBS-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB CCc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1 27662587 ISOZCPIGDBNALO-UHFFFAOYSA-N 320.392 4.773 0 40 DJAB COc1ccc(-c2cnc(SC)n2-c2ccc(C)cc2)cc1 44085507 WKLJYUWSBBMURZ-UHFFFAOYSA-N 310.422 4.578 0 40 DJAB O=C(c1ccc(Br)cc1C(F)(F)F)C1CCCC1 54270059 QLPLXWBUSOKJGI-UHFFFAOYSA-N 321.136 4.841 0 40 DJAB CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(OC(F)F)c2C)C1(C)C 58341491 MONOWMWXQYMZEV-SWLSCSKDSA-N 323.383 4.773 0 40 DJAB Nc1nc(-c2ccc(Cl)cc2)cc(-c2cccc(Cl)c2)n1 71977576 YMFBXMPAGIFJMN-UHFFFAOYSA-N 316.191 4.700 0 40 DJAB CC[C@H](Nc1cccc(Cn2cccn2)c1)c1ccc(F)cc1 97393822 AHYKSKAHUUQWEJ-IBGZPJMESA-N 309.388 4.634 0 40 DJAB Fc1ccc(-c2nc(CNc3ccc(Cl)nc3)cs2)cc1 149413005 QUVGXWGDVVUNJW-UHFFFAOYSA-N 319.792 4.610 0 40 DJAB CC(C)(C)c1ccc2oc(Cc3c(F)cccc3F)nc2c1 199797429 KXEUSOIUCHYAJT-UHFFFAOYSA-N 301.336 4.994 0 40 DJAB O=C(c1cc(Cl)ccc1Cl)N1CC[C@@H](c2ccccc2)C1 260763 WDYMIIPGBYETTP-CYBMUJFWSA-N 320.219 4.623 0 40 DJAB O=C(CCc1cccc(Br)c1)c1ccccc1Cl 2516722 GZKFPUNUVMVVRA-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB Cc1cccc(NC(=O)Nc2nc(C)c(Cl)cc2Cl)c1 3434446 XTWKLNIOGPVZIS-UHFFFAOYSA-N 310.184 4.649 0 40 DJAB O=c1[nH]nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 5532008 RHECALHDTYCOFH-UHFFFAOYSA-N 324.383 4.771 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1c(C)cccc1C 8498896 RPBGTDNSSAPICL-INIZCTEOSA-N 317.816 4.753 0 40 DJAB CCn1c(SCCOc2ccccc2C)nc2ccccc21 11667493 DGGGUYHNOUNKAC-UHFFFAOYSA-N 312.438 4.536 0 40 DJAB COc1ccccc1NC(=O)N[C@H](CC(C)C)c1ccccc1 18173805 MZXJPESEVDPMTM-QGZVFWFLSA-N 312.413 4.604 0 40 DJAB Cc1cccc(C)c1O[C@H](C)CNc1ccccc1OC(C)C 19737488 JQFQXSJBRAMBQF-QGZVFWFLSA-N 313.441 4.970 0 40 DJAB C[C@@H](N[C@H](C)c1cccs1)c1cccc(Br)c1 20148241 JCBUUUZWBBBREJ-GHMZBOCLSA-N 310.260 4.922 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(F)c(F)c1 22595471 CXPZNSMPBZZXAL-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CN(C(=O)c1cc2ccccc2s1)[C@H]1CCc2ccccc21 24968661 ODHNHHVDPSWQCC-INIZCTEOSA-N 307.418 4.661 0 40 DJAB CCC[C@H](N[C@@H](C)c1cnccn1)c1cccc(C(F)(F)F)c1 95967622 HKKOZOWBWMGYMS-WFASDCNBSA-N 323.362 4.687 0 40 DJAB O[C@@H]1OCc2c1cc(-c1ccccc1)c(F)c2-c1ccccc1 96171887 FCMGSXZWOFMOEP-HXUWFJFHSA-N 306.336 4.681 0 40 DJAB CC(C)[Si](c1c(F)cc(C(=O)O)cc1F)(C(C)C)C(C)C 196078815 FISCRKLKYWQUPA-UHFFFAOYSA-N 314.448 4.549 0 40 DJAB Fc1cccc(Cl)c1OCc1ccc(Br)cc1 212609975 DGSFRSGDLCJRIH-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H]1CCCC(=O)O1 299817152 HMMBXEDQZSAPEQ-NWUQEUHQSA-N 318.457 4.638 0 40 DJAB in-vitro CCOc1ccc(Cl)cc1C(=O)Nc1ccc(CC)cc1 408585764 IBEBFCGGDCQBJW-UHFFFAOYSA-N 303.789 4.553 0 40 DJAB Cc1nc2cc(C(=O)Nc3ccccc3Cl)ccc2s1 408979504 RFDPIJRSVFFQCV-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB CC1(C)CCCC(C)(C)N1Cc1cccc(Br)c1 575356868 IMBCEHIWAJSVPT-UHFFFAOYSA-N 310.279 4.992 0 40 DJAB CCCCCOc1ccc(NC(=O)CCc2ccccc2)cc1 2190232 RRLMRXLGNCTSHQ-UHFFFAOYSA-N 311.425 4.827 0 40 DJAB Cc1cccc(CCC(=O)c2cccc(Br)c2)c1C 2517434 BIBPBCIMWLNDOR-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB O=C(Nc1ccccc1Cc1ccccc1)c1ccc(F)cc1 2647232 CQWUSTHSZUJCPQ-UHFFFAOYSA-N 305.352 4.669 0 40 DJAB Cc1ccccc1Nc1ncnc2sc3c(c12)CC[C@H](C)C3 3568338 DEPWXPIZRJOHFQ-NSHDSACASA-N 309.438 4.868 0 40 DJAB C[C@H](NC(=O)c1ccc(-c2cccs2)cc1)c1ccccc1 4600296 JRTRCPBTFSQENY-AWEZNQCLSA-N 307.418 4.906 0 40 DJAB CCOc1ccc([C@]2(C)OC(=O)[C@H]3CCCC[C@@H]32)c2ccccc12 5064738 FSKMULOLBSFSPE-XGHQBKJUSA-N 324.420 4.817 0 40 DJAB CCCCNC(=O)c1ccc(OCCCC)c(OCCCC)c1 5465834 YTJIVHDFJUTMSD-UHFFFAOYSA-N 321.461 4.574 0 40 DJAB Cc1cccc(NC(=O)CCCOc2ccc(Cl)cc2)c1C 5755885 VQKKGIDMLWHCIW-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB CCc1nc2ccccc2n1CCCCOc1cccc(C)c1 8606488 SOVJHZGQYVCJMY-UHFFFAOYSA-N 308.425 4.766 0 40 DJAB Cc1nc2ccc(Cl)cc2cc1C(=O)N[C@@H](C)c1ccccc1 10091575 QDTUCLJPFVBFAM-LBPRGKRZSA-N 324.811 4.688 0 40 DJAB CN(Cc1c(-c2ccco2)[nH]c2ncccc12)C1CCCCC1 12222439 GMMKPUXHCWJIDG-UHFFFAOYSA-N 309.413 4.587 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(F)cc2F)cc1C 13930858 BKYDLLFFWKGLIR-GFCCVEGCSA-N 320.408 4.629 0 40 DJAB O=C(Nc1ccccc1SCc1ccsc1)c1ccco1 14185772 GVVHRQFHSFSEPB-UHFFFAOYSA-N 315.419 4.886 0 40 DJAB Cc1[nH]c2ccc(C(=O)Nc3cccc(Cl)c3C)cc2c1C 15422267 FDAZWKBEUHOXCH-UHFFFAOYSA-N 312.800 4.999 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(C)ccc1C 20489569 HGCOGRRGIQPJDG-GOSISDBHSA-N 311.425 4.716 0 40 DJAB COc1ccccc1CNCC(c1ccccc1)c1ccccc1 24527411 CCSNBFBXWPTYQY-UHFFFAOYSA-N 317.432 4.617 0 40 DJAB CN(Cc1ccc(F)c2cccnc12)[C@H]1CCCc2ccccc21 29702587 BXWOZYUCQOIIRN-FQEVSTJZSA-N 320.411 4.883 0 40 DJAB Nc1cccc(-c2csc(Nc3ccccc3Cl)n2)c1 33501169 OSSHBGQZINUFGX-UHFFFAOYSA-N 301.802 4.789 0 40 DJAB Cc1ccccc1CN1CC[C@H](c2nc3ccccc3s2)C1 49168962 NTBHEDGZKUETJY-INIZCTEOSA-N 308.450 4.594 0 40 DJAB biogenic,in-vitro C[C@H](N[C@H](C)c1cnccn1)c1ccccc1Oc1ccccc1 95421568 PZOJFRRUKHULCW-JKSUJKDBSA-N 319.408 4.681 0 40 DJAB Cc1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1C 96170937 BXGRYWSTGVCWFS-UHFFFAOYSA-N 324.302 4.846 0 40 DJAB CCCC[C@H](CC)CN1CC(O)=C(c2nc(C)c(C)s2)C1=N 102733657 GTFKMKFTQDRIBA-ZDUSSCGKSA-N 321.490 4.538 0 40 DJAB Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2Cc1ccc(C(=O)O)o1 223233382 SLSVDBGIGJXYSV-CYBMUJFWSA-N 313.397 4.579 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)c1 223738098 DTFWIKAKSQGIPN-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB C[C@@H]1C[C@H](NC(=O)c2ccc(F)c3ccccc23)CC(C)(C)C1 31367 LEJVSUHJFOYJJL-KGLIPLIRSA-N 313.416 4.924 0 40 DJAB O=C(Nc1nc2c(Cl)cccc2s1)c1ccc(Cl)cc1 363780 VUDCNEMZSLOMIO-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CCCCOc1ccc(C(=O)N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1 3147925 LTRAYGBXICOLID-WBVHZDCISA-N 317.473 4.810 0 40 DJAB CCCCCC[C@@H](C)NC(=O)c1ccc(NC(=O)CCC)cc1 4696278 RMPPSXWCWVNNHZ-OAHLLOKOSA-N 318.461 4.514 0 40 DJAB CC[C@H](NC(=S)Nc1cccc(F)c1)c1ccc(C)cc1 7073904 JAJPROSTGODGPD-INIZCTEOSA-N 302.418 4.572 0 40 DJAB c1ccc([C@H]2CN(Cc3ccco3)[C@@H](c3ccccc3)O2)cc1 12436547 RXRPCXBRWGXORZ-WOJBJXKFSA-N 305.377 4.552 0 40 DJAB COc1ccc2c(c1)CC1=C2CC[C@]2(C)C(=O)CC(C)(C)C=C12 16577673 DXGHLFBPXZYFJI-NRFANRHFSA-N 308.421 4.730 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(Cl)c(C)c2)cc1F 71325932 KAHBKGARNOFNPS-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB CCOc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 104374310 XXXJLUSTWWADPN-WRTQPQOASA-N 314.469 4.692 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@H](C)Oc1cc(C)cc(C)c1C 224424642 IVMIOHDUAAQCHQ-ROUUACIJSA-N 319.489 4.712 0 40 DJAB O=C(Cc1csc2ccccc12)Nc1cncc2ccccc12 536259153 TUJVZFKBCWDKGQ-UHFFFAOYSA-N 318.401 4.631 0 40 DJAB C[C@H]1CN(C(=O)c2cccc(OC3CCCC3)c2)c2ccccc21 553147879 XATQSJKFHHNENW-HNNXBMFYSA-N 321.420 4.772 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 587112 PYDQQDLLASZJNG-VOTSOKGWSA-N 306.192 4.954 0 40 DJAB CC(C)NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1 1687515 CLBBSJHIPCURMH-UHFFFAOYSA-N 317.864 4.609 0 40 DJAB COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 4355787 YUKXLNHNRUFCJO-UHFFFAOYSA-N 322.433 4.753 0 40 DJAB CCCCCNC(=O)c1ccc(CSc2ccccc2)cc1 6597269 FPQFJWCZZVOHHU-UHFFFAOYSA-N 313.466 4.899 0 40 DJAB Cc1ccc(NCc2ccc3c(c2)CC(C)(C)O3)cc1Cl 10299482 ZOXVOLVVJIACBC-UHFFFAOYSA-N 301.817 4.974 0 40 DJAB Cc1ccccc1SCC(=O)N[C@H](c1ccccc1)C(C)C 12947257 HDMKPRXPXQWTNS-IBGZPJMESA-N 313.466 4.601 0 40 DJAB S=c1nc(Cc2ccccc2)[nH]c2sc3c(c12)CCCC3 13534522 NXGJTMRILJPCJN-UHFFFAOYSA-N 312.463 4.823 0 40 DJAB CCCCCCNC(=O)N(Cc1ccccc1)c1ccccc1 16637944 IMSQLMJIRJVFKR-UHFFFAOYSA-N 310.441 4.983 0 40 DJAB Brc1ccc(-c2csc(-c3ccco3)n2)cc1 16778611 GFQUUUFORSLUPR-UHFFFAOYSA-N 306.184 4.833 0 40 DJAB O=C(c1sc2ccccc2c1Cl)N1CCCCCCC1 20496455 UEMYLRKZLHZIPU-UHFFFAOYSA-N 307.846 4.961 0 40 DJAB O=C(Nc1ccc(SC(F)F)cc1)c1cc2ccccc2[nH]1 30445788 DDUYTPOEOGWCLJ-UHFFFAOYSA-N 318.348 4.735 0 40 DJAB C[C@H](c1ccc(Cl)cc1)N(C)Cc1nc2ccccc2o1 32777540 XPGUKTCDIPJPCC-GFCCVEGCSA-N 300.789 4.674 0 40 DJAB CC[C@H](C(=O)Nc1cccc2nc(C)ccc12)c1ccccc1 38677225 URLZXIJALZGSIU-INIZCTEOSA-N 304.393 4.676 0 40 DJAB OC1=Nc2c(-c3ccccc3)nsc2[C@H](c2ccsc2)C1 40287018 CUKNDWYQFMYOEA-LBPRGKRZSA-N 312.419 4.995 0 40 DJAB COc1cc(OC)cc(-c2nc3c(Cl)cccc3s2)c1 45920875 RGRFZUPDUWTQMT-UHFFFAOYSA-N 305.786 4.634 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccccc2OC(C)C)cc1C 96621662 JOSCPTPXPPMZBA-UHFFFAOYSA-N 311.425 4.662 0 40 DJAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Oc1cccc3ccccc13)CC2=O 100936179 PSTIEVYDDSOXCL-SFTDATJTSA-N 322.404 4.531 0 40 DJAB C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1 216276119 GWBOEIUUHYGBAG-HNNXBMFYSA-N 319.379 4.984 0 40 DJAB O=C(N[C@H]1CC[C@@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1 1536185097 JXLNVEDBMYRLHJ-PBHICJAKSA-N 317.791 4.545 0 40 DJAB CCOc1ccc(NC(=O)C[C@@H](C)Cc2ccc(C)cc2)cc1 249115 CBLZZTHIKFSYEG-INIZCTEOSA-N 311.425 4.601 0 40 DJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 505748 WDAVQYXVBUVMPN-CYBMUJFWSA-N 317.816 4.871 0 40 DJAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc3ccccc23)C1 2232534 IFGUNDHGPBSQBC-IIBYNOLFSA-N 307.437 4.881 0 40 DJAB Cc1cc(C)cc(CCC(=O)c2cccc(Br)c2)c1 2517694 ZBQDAJVWLUFVLI-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB c1ccc([C@@H]2C3=C(CCCC3)N3CCO[C@@]34CCCC[C@H]24)cc1 4027514 BERGZMFIKZYZDE-HMXCVIKNSA-N 309.453 4.831 0 40 DJAB biogenic O=C(Nc1ccc(F)cc1)C1c2ccccc2-c2ccccc21 4107006 YJWFOVMRVYSYIU-UHFFFAOYSA-N 303.336 4.577 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1C 8479749 GAPQCUWLBQOJIY-INIZCTEOSA-N 311.425 4.833 0 40 DJAB O=C(Nc1cccc2c1CCCC2)c1cnc(Cl)c(Cl)c1 8704718 XRTRDDTYEXYQIT-UHFFFAOYSA-N 321.207 4.520 0 40 DJAB O=C(Nc1cccc(Cl)c1)N(Cc1ccc(F)cc1)C1CC1 12856922 IBKCRUWRODJBRX-UHFFFAOYSA-N 318.779 4.676 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2cccc(C(F)(F)F)c2)c1 20456470 SPWDAPWDHZHTDX-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB COc1ccc(CN[C@@H](C)c2cccc3ccccc23)c(OC)c1 22787533 PNYXMFBAZQFVCE-HNNXBMFYSA-N 321.420 4.708 0 40 DJAB O=C(c1cc2ccccc2o1)N1CCC(c2ccsc2)CC1 75157111 HPPANBAZJVUCCB-UHFFFAOYSA-N 311.406 4.514 0 40 DJAB CC[C@@H](NC(=O)c1cccc(C)c1)c1ccc2c(c1)CCCC2 223021451 QZNCJIBJFJWIHT-HXUWFJFHSA-N 307.437 4.755 0 40 DJAB CCCCOc1ccc(NC(=O)[C@@](C)(CCCC)OCC)cc1 225697956 VBDPRZGIDBIJMA-LJQANCHMSA-N 321.461 4.789 0 40 DJAB CN(C(=O)/C=C/c1c(Cl)cccc1Cl)C1CCCCC1 146022 RUEQCDUSSUGIBO-ZHACJKMWSA-N 312.240 4.798 0 40 DJAB COc1cccc2cc(-c3cc(=O)oc4c(C)c(C)ccc34)oc12 491322 ITJUHOHQPOSVHW-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1 1426107 QRIQCPMTTBLOOB-UHFFFAOYSA-N 303.317 4.945 0 40 DJAB CC1=C(C(=O)O)[C@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)O1 3058478 FURAOIUBEMAMNE-DLBZAZTESA-N 314.768 4.554 0 40 DJAB CSCc1cc(N(C)c2ccccc2)nc(-c2ccccc2)n1 3105304 FKTJANUKUFNCOX-UHFFFAOYSA-N 321.449 4.775 0 40 DJAB Clc1ccc(CSc2ccc(-c3ccco3)nn2)cc1 4357968 LPPBUZPLSGDYOL-UHFFFAOYSA-N 302.786 4.682 0 40 DJAB Fc1ccccc1-c1nnc(S)n1-c1cccc2ccccc12 4954235 MCIIIGBFWVUPLT-UHFFFAOYSA-N 321.380 4.515 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc2ccccc2c1 5442904 OQPHLFXPOFJCNI-HXUWFJFHSA-N 301.389 4.647 0 40 DJAB CCC[C@H](C)NC(=O)c1ccc(CSc2ccccc2)cc1 6946966 CWVJKPAAXYIGSM-HNNXBMFYSA-N 313.466 4.897 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)Nc1ccccc1C 8382783 PRNODXJYBAUUKP-UHFFFAOYSA-N 305.377 4.799 0 40 DJAB CCCCN(CCCC)Cc1c(C)nc2ccc(C)cc2c1O 8700841 CSHZIAHNYWHKRD-UHFFFAOYSA-N 314.473 4.959 0 40 DJAB biogenic Cc1ccc(-n2nc(-c3ccccc3Cl)nc2Cl)cc1 22125279 PURLLMMYLKCPQG-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1cccc(F)c1 59294149 VDMVLCHULOAESJ-ZRDIBKRKSA-N 307.324 4.738 0 40 DJAB Clc1ccc(CN(Cc2nc3ccccc3o2)C2CC2)cc1 59388086 OTOFOHAARACWAT-UHFFFAOYSA-N 312.800 4.646 0 40 DJAB Cc1ccc(-c2csc(SCc3cnc(C)cn3)n2)cc1 84172009 YQWINZXTYGCHQT-UHFFFAOYSA-N 313.451 4.509 0 40 DJAB FC(F)(F)Oc1c(Cl)cc(Cl)cc1Br 95215563 XXTLRAGYZGWOIT-UHFFFAOYSA-N 309.896 4.655 0 40 DJAB CC(C)n1cc([C@H](C)N[C@@H](C)c2nc(C(C)(C)C)cs2)cn1 95422097 AMZFBLPMXUHSID-STQMWFEESA-N 320.506 4.630 0 40 DJAB Cc1nc(C(C)C)sc1C(=O)N1CC[C@H](C)[C@H]2CCCC[C@H]21 107334367 NTWAQBGTIRPLSJ-NWANDNLSSA-N 320.502 4.616 0 40 DJAB O=C(Nc1cccc2ccccc12)c1conc1-c1ccccc1 225871034 WRWOHHWSHKLFHE-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB O=C(CCCCBr)c1c(Cl)cccc1Cl 379785706 ANCSWJBEGDWWPF-UHFFFAOYSA-N 310.018 4.741 0 40 DJAB O=C(COc1cc(Cl)c(Cl)cc1Cl)OC1CCCC1 363912 JOYLWJMGVZNNIV-UHFFFAOYSA-N 323.603 4.511 0 40 DJAB FC(F)(F)c1cnc(Cc2cccc(Cl)c2)c(Cl)c1 1396688 ASCSAXMUPYJDHI-UHFFFAOYSA-N 306.114 4.998 0 40 DJAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cccs1 1510097 GYEFNNRCSCNMIB-UHFFFAOYSA-N 319.389 4.544 0 40 DJAB C/C=C/C=C/C(=O)Nc1cccc(C(=O)c2ccc(C)c(C)c2)c1 3141054 STZPNDQCQBFHNF-UMCKCUICSA-N 319.404 4.605 0 40 DJAB Cc1ccc(-c2nnc([C@H](C)Sc3nc(C)cs3)o2)cc1 7180624 SRCZTRSTORFOIY-NSHDSACASA-N 317.439 4.663 0 40 DJAB Clc1ccc([C@H](SC2=NCCCN2)c2ccccc2)cc1 7760035 HXOUAVXMXCBSPO-MRXNPFEDSA-N 316.857 4.512 0 40 DJAB Cc1c(C(=O)N2CCC[C@H]3CCCC[C@H]32)oc2ccc(F)cc12 7780426 QGASLFWZBYARGC-CZUORRHYSA-N 315.388 4.675 0 40 DJAB CC(C)c1ccc(CCC(=O)N[C@H](C)CCc2ccccc2)cc1 10339040 NBRFMMVTKBOCQN-GOSISDBHSA-N 323.480 4.880 0 40 DJAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2cccc3ncccc23)o1 12819156 HTDHDJUULGQIGM-GPJUQDOMSA-N 318.376 4.603 0 40 DJAB O=C(Nc1ccccc1)[C@H]1CC1(c1ccccc1)c1ccccc1 18173382 FHHTYPCORALCRJ-HXUWFJFHSA-N 313.400 4.631 0 40 DJAB c1csc(-c2nc(CN3CCC[C@@H]3c3cccs3)co2)c1 24821968 CCEUSJVZXTWIRJ-CYBMUJFWSA-N 316.451 4.802 0 40 DJAB CCc1ccc(CN(C(=O)c2cccs2)c2ccccn2)cc1 27662296 VEZSRCRLVBDSBE-UHFFFAOYSA-N 322.433 4.553 0 40 DJAB CCCCNc1nc(-c2ccc(C)c(C)c2)cc(C(F)F)n1 36613719 MHCLJKWIVIYDIT-UHFFFAOYSA-N 305.372 4.910 0 40 DJAB FC(F)(F)c1cc(-c2ccccc2)nc2onc(C3CC3)c12 36617490 LWKRJUYRQWNZQY-UHFFFAOYSA-N 304.271 4.786 0 40 DJAB Cc1cc(Cl)ccc1NC(=S)Nc1ccc2c(c1)CCC2 53515342 IMSJVJLNVUFVSO-UHFFFAOYSA-N 316.857 4.946 0 40 DJAB C[C@H]1CCCN(C(=O)N[C@H](c2cccs2)C(C)(C)C)CC1 84697652 RAYHFYQOLWVYIG-DZGCQCFKSA-N 308.491 4.667 0 40 DJAB CC[C@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccccc1 222964648 VSBKAGIPIRRVPW-IBGZPJMESA-N 307.437 4.766 0 40 DJAB COc1ccc(CC(=O)Nc2c(C)cccc2C(C)C)cc1C 223834473 GSSFUOXDXFOQTP-UHFFFAOYSA-N 311.425 4.617 0 40 DJAB Clc1ccc(Cn2c(-c3ccco3)nc3ccccc32)cc1 572374 MAOXSTZHTOCBGV-UHFFFAOYSA-N 308.768 4.998 0 40 DJAB COc1ccccc1NCCC(=O)c1ccc(Cl)c(Cl)c1 1020878 WPINXWMDBBLKNT-UHFFFAOYSA-N 324.207 4.687 0 40 DJAB CCCC[C@@H](CC)CO[C@H](C)OCc1cccc(OC)c1OC 1649325 ZZGKAHQQYQUQRC-JKSUJKDBSA-N 324.461 4.799 0 40 DJAB Sc1nnc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 4973841 JKDGKKUPPOSWQU-UHFFFAOYSA-N 322.220 4.530 0 40 DJAB CC[C@H](C)c1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O 5925480 RTNVDKBRTXEWQE-ZDUSSCGKSA-N 323.440 4.937 0 40 DJAB in-vitro Cc1csc(SCc2csc(Nc3ccccc3)n2)n1 6651157 RJXSXLYTDYUWAL-UHFFFAOYSA-N 319.480 4.944 0 40 DJAB Cc1ccc(NC(=O)/C=C/c2ccc3ccccc3n2)c(C)c1 6824520 UESPRCIBVMFVMJ-ZRDIBKRKSA-N 302.377 4.504 0 40 DJAB Cc1ccc(NC(=O)c2sc(-c3ccccc3)nc2C)cc1C 7995907 ZLJUEAKRXXQAEC-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB O=C(Nc1cccc2ccccc12)N1CCC[C@H](C(F)(F)F)C1 11003645 ITVIUQVVVPTZHC-ZDUSSCGKSA-N 322.330 4.646 0 40 DJAB CC1(C)C=Cc2cc3c4c(oc3cc2O1)-c1ccc(O)cc1OC4 13360786 JKBQWLWECJXFBS-UHFFFAOYSA-N 320.344 4.882 0 40 DJAB biogenic CC[C@@H](NC(=O)CCSCc1ccccc1)c1ccccc1 20108613 ZQDZLWBRERGWTM-GOSISDBHSA-N 313.466 4.577 0 40 DJAB CCc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1 96586377 RRISJOLIWAWSHJ-OAHLLOKOSA-N 323.436 4.534 0 40 DJAB CC(C)[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 104043868 CUAPOKOMVLIWIW-SXYSDOLCSA-N 314.469 4.635 0 40 DJAB Fc1cccc(-c2nc3cc(CN4CCCCC4)ccc3o2)c1 216841619 GGPWNNBFAFBGAW-UHFFFAOYSA-N 310.372 4.620 0 40 DJAB CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCC)c(C)c1 225746083 ULKBZILBUNJOGH-IBGZPJMESA-N 321.461 4.708 0 40 DJAB CCCOc1ccc(NC(=O)C2(C)CCCC2)c2cccnc12 225881232 HOOJPWORNABYED-UHFFFAOYSA-N 312.413 4.542 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1ccccc1Cl 408587760 UJDAXOBIQBPUDJ-UHFFFAOYSA-N 310.180 4.644 0 40 DJAB Cc1cc2c(=O)oc(-c3ccc(-c4ccccc4)cc3)nc2s1 348529 XMVJVBJORSCYBS-UHFFFAOYSA-N 319.385 4.892 0 40 DJAB O=C(O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 569938 UUEDYKYUEHYLDJ-UHFFFAOYSA-N 324.176 4.682 0 40 DJAB FC(F)Oc1ccc2nc3scc(-c4ccccc4)n3c2c1 1398031 DKQZRBMVJABFDA-UHFFFAOYSA-N 316.332 4.817 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2cc(C)ccc2C)c(C)c1 1913870 VNPSRYIAGDWMMM-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB C[C@@H](Sc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1 2621632 NBRBKQJQCJYUPZ-SNVBAGLBSA-N 309.793 4.598 0 40 DJAB c1ccc(C2=NN(c3ccccc3)[C@@H]3c4ccccc4C[C@@H]23)cc1 4146902 BMPYNJMSUJGDCT-RBBKRZOGSA-N 310.400 4.825 0 40 DJAB CC[C@H](C)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1 5692662 NVGBXDRNUDJQGM-LBPRGKRZSA-N 310.422 4.562 0 40 DJAB Cc1ccc(C)c(OC(=O)c2cccc(-n3cccc3)c2)c1C 7780973 LKGLOTHWNLMURK-UHFFFAOYSA-N 305.377 4.622 0 40 DJAB COc1cc(CNc2ccccc2Cl)cc(Cl)c1OC 8110036 OJQBMIOMRZSINK-UHFFFAOYSA-N 312.196 4.623 0 40 DJAB Cc1cc(SCc2noc(C(C)(C)C)n2)nc2ccccc12 12540761 CGIQJMYFLTXFHT-UHFFFAOYSA-N 313.426 4.516 0 40 DJAB CCc1ccccc1NC(=O)[C@H](C)Oc1ccccc1C(C)C 20456901 PGUCONWBAXTGHQ-HNNXBMFYSA-N 311.425 4.778 0 40 DJAB Cc1sc(Nc2ccccn2)nc1-c1ccc(F)cc1F 23625595 YCEXDXNZRODOEX-UHFFFAOYSA-N 303.337 4.535 0 40 DJAB Clc1ccc(CSc2ccc(Br)cc2)cn1 36961504 QLTJXEWCAWTONN-UHFFFAOYSA-N 314.635 4.790 0 40 DJAB CN(Cc1ccccc1)C(=O)Nc1ccccc1SC(F)F 43552846 YQUMUVORULFHHG-UHFFFAOYSA-N 322.380 4.665 0 40 DJAB Clc1ccccc1-c1csc(NCCc2ccccn2)n1 60378202 GDQOSZNXWFHLID-UHFFFAOYSA-N 315.829 4.513 0 40 DJAB C[C@@H](CC(C)(C)c1ccccc1)NC(=S)Nc1ccccc1 66012450 HESQTAVMQVYVFQ-HNNXBMFYSA-N 312.482 4.729 0 40 DJAB COc1ccccc1NC(=S)Nc1cccc(C(C)C)c1 71760679 XMCJHTTXWBWWOO-UHFFFAOYSA-N 300.427 4.628 0 40 DJAB Cc1cc(Cl)ncc1[C@@H]1CCCCN1Cc1ccccc1 72217866 YCMRDAODIFXEIV-KRWDZBQOSA-N 300.833 4.771 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1ccccc1OC(C)C 219734875 GPHQLILFWJTBOM-UHFFFAOYSA-N 311.425 4.851 0 40 DJAB Cc1ccc(C[C@@H](Oc2ccc3ccccc3c2)C(=O)O)cc1C 225034810 NYTQMKWRTYKOSU-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB CCCCc1ccc(Nc2ccc(C(=O)OCC)cc2N)cc1 225446008 XQAHDLZITJAMIF-UHFFFAOYSA-N 312.413 4.532 0 40 DJAB O=C(c1cc(Br)cs1)[C@H](Cl)c1ccccc1 382733879 VXQWUSFLVQZWLH-LLVKDONJSA-N 315.619 4.673 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2ccc(C)c(C)c2)c(C)c1 1913875 NPOUATWHKIMQSX-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB CCCCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1 2228626 LEGBMUNFZPMJOG-UHFFFAOYSA-N 304.393 4.830 0 40 DJAB in-vivo Cc1cc(C)cc(C(=O)CCc2ccc(Br)cc2)c1 2516770 NCDGUIULJQDWGB-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB Cc1cccc(CNc2ncc(-c3ccc(Cl)cc3)n2C)c1 4678393 XWXGLDHWLNCWPF-UHFFFAOYSA-N 311.816 4.661 0 40 DJAB Cc1cc(C)c(NC(=O)COc2cc(C)ccc2Cl)c(C)c1 5347488 RISIUJHEOJALGV-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB C[C@@H](Oc1cccc2ccccc12)C(=O)NCCC1=CCCCC1 6010744 OJPQQPWTMGYQGG-MRXNPFEDSA-N 323.436 4.614 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(Cl)cc1Cl 6229561 HFLIFQNGTLMIKJ-MRXNPFEDSA-N 320.219 4.801 0 40 DJAB O=C(Nc1cc(Cl)ccc1N1CCCCC1)C1CCCCC1 6831321 QPOZYBLXCUOITP-UHFFFAOYSA-N 320.864 4.849 0 40 DJAB COc1ccc2nc(C)cc(N[C@@H](C)CCc3ccccc3)c2c1 6949283 ATSSIELEUUCNCW-HNNXBMFYSA-N 320.436 4.985 0 40 DJAB CC[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1ccc(C)cc1 7792508 PHZKYYFVCDFLPA-QGZVFWFLSA-N 319.807 4.598 0 40 DJAB S=c1oc2ccc(Cl)cc2n1CN1CCCCCCC1 7988957 HQJTUIDSVRGJKL-UHFFFAOYSA-N 310.850 4.841 0 40 DJAB C[C@H](Sc1nnc(-c2ccncc2)o1)c1ccccc1Cl 9691571 OCVLEWFEVUZHNP-JTQLQIEISA-N 317.801 4.638 0 40 DJAB CCCCC(=O)Nc1cccc(NC(=O)c2ccc(CC)cc2)c1 14258447 ZOIJCBXJTYTQIZ-UHFFFAOYSA-N 324.424 4.630 0 40 DJAB CCc1nn2c(c1-c1ccc(F)cc1)N=CC[C@@H]2c1ccccc1 14607110 PJAMJKAYCICTPO-GOSISDBHSA-N 319.383 4.947 0 40 DJAB Cc1ccc(-c2onc(C)c2C(=O)Nc2ccc(C)cc2C)cc1 35671931 PIXGCKYXSGCGIL-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB COC(=O)c1c(/C=C/CCCCc2ccccc2)cccc1OC 35973620 XFEZXZNKWLESRT-NTEUORMPSA-N 324.420 4.908 0 40 DJAB C[C@@H]1C[C@H]1c1ccc(CN[C@H](c2ccccc2)c2ccccn2)o1 104696422 JMZMXPXOOCUCRF-FQELHTAISA-N 318.420 4.677 0 40 DJAB COc1cccc(NC(=O)CCc2c(Cl)cccc2Cl)c1 225344603 FNONNGLZFLWLEP-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB O=C(O)c1ccc([C@@H]2Nc3ccccc3[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1 247360792 DVOLXKYAEINDLB-OFDAHSHWSA-N 319.404 4.681 0 40 DJAB Cc1ccccc1NC(=O)N[C@@H](C)Cc1csc2ccccc12 575620770 LZQBDTZXYKYZPM-AWEZNQCLSA-N 324.449 4.962 0 40 DJAB Cn1c(-c2ccccc2)nc2c(O)c(-c3ccccc3)ccc21 1298018 ZPMYHKHUAWDYJC-UHFFFAOYSA-N 300.361 4.613 0 40 DJAB Cc1cc(F)ccc1NC(=O)c1csc(-c2ccsc2)n1 7962294 NGWJDIIPKICMBM-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB Cc1ccccc1[C@@H](C)NC(=O)N[C@@H](C)c1cc2ccccc2o1 10279645 RZWJQWONLXNPSB-CABCVRRESA-N 322.408 4.863 0 40 DJAB CCOc1ccc(NC(=O)C2(c3cccs3)CCCC2)cc1 12157553 LAVSWOBASRGWFW-UHFFFAOYSA-N 315.438 4.597 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1 13710212 HHGIPPQKQAPFRC-INIZCTEOSA-N 311.425 4.833 0 40 DJAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCCC1 14399268 HWMCSUDUHSCUHF-OAHLLOKOSA-N 317.473 4.590 0 40 DJAB COc1ccc(S[C@@H](C)c2nnc(-c3cccs3)o2)cc1 15519789 BTJZRJUUXOWHAB-JTQLQIEISA-N 318.423 4.660 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1cc(C)ccc1C 20044781 UPVWXJUXKOFKKK-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1nc2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2s1 33665006 TUVGZPLCRNFHSI-UHFFFAOYSA-N 304.459 4.549 0 40 DJAB Cc1cc(C(=O)Nc2ccccc2OC(F)(F)F)c(C)s1 36883282 ATYQVBQTIOFIRY-UHFFFAOYSA-N 315.316 4.516 0 40 DJAB CN(C(=O)c1ccc(OCc2cccs2)cc1)c1ccccc1 40073737 GZQZPBSAUSTASU-UHFFFAOYSA-N 323.417 4.604 0 40 DJAB C[C@@H](Nc1ccc(-c2ccccc2)cc1)c1nc(C2CC2)no1 56142952 LUWNBXZOPOXXOC-CYBMUJFWSA-N 305.381 4.787 0 40 DJAB Cc1cc(C)cc(C[C@H](Sc2ccc(Cl)cc2)C(=O)O)c1 225037968 GIDVCZNUQTZBLZ-INIZCTEOSA-N 320.841 4.745 0 40 DJAB C[C@@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccoc1 540696167 ICDNXQVTONPXSF-CQSZACIVSA-N 303.365 4.767 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)C1 2049238292 CZNYAUISFXWYCE-UPYGWULESA-N 318.501 4.595 0 40 DJAB Cc1cc(=O)oc2cc(OCc3cccc4ccccc34)ccc12 500892 ADQCZQRMMFYKEU-UHFFFAOYSA-N 316.356 4.834 0 40 DJAB biogenic O=C(CCC(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1 1013598 LIMGHKKBIPNXKQ-UHFFFAOYSA-N 322.191 4.595 0 40 DJAB Cc1ccc(C(=O)Nc2nc3ccc(F)cc3s2)cc1Cl 2594801 ZIQQQBDNWNIURU-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB CCC[C@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1 2661290 ZZNVTTCLCSUAEF-HNNXBMFYSA-N 317.816 4.871 0 40 DJAB Cc1cc(C(=O)CSc2ccc3ccccc3n2)c(C)s1 7370811 WLERTVAOEYMKLW-UHFFFAOYSA-N 313.447 4.888 0 40 DJAB CCOc1ccc(NC(=O)c2ccccc2SC(C)C)cc1 8478998 UOMMTBHFZRSFRL-UHFFFAOYSA-N 315.438 4.838 0 40 DJAB CN(Cc1nc2ccccc2o1)Cc1ccc(Cl)cc1Cl 8533864 HMFWXFAFXQNHAV-UHFFFAOYSA-N 321.207 4.767 0 40 DJAB Cc1ccc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 10334205 ZXDXBSBXAOZCTQ-UHFFFAOYSA-N 309.453 4.542 0 40 DJAB Cc1cccc(-c2nnc([C@@H](C)Nc3ccc(C)c(C)c3)o2)c1 12543708 PKIINEGQDZMEBY-OAHLLOKOSA-N 307.397 4.835 0 40 DJAB Fc1cc(Br)ccc1/C=C/c1nc2ccccc2o1 12813166 NIJMFBGKSPQMPK-SOFGYWHQSA-N 318.145 4.900 0 40 DJAB CCCCc1ccc(CC(=O)Nc2ccc(F)c(F)c2F)cc1 22395892 JXCBQBZJXDEKPA-UHFFFAOYSA-N 321.342 4.628 0 40 DJAB O=C(Nc1ccc(-c2ccccc2)cn1)c1cccc(Cl)c1 40157567 QIWVNWJRDJKHCW-UHFFFAOYSA-N 308.768 4.654 0 40 DJAB Nc1ccc(-c2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 84846970 FZUVOSDHXZGGNI-UHFFFAOYSA-N 306.434 4.938 0 40 DJAB Cc1cccc(/N=c2/scc(C)n2Cc2ccc(F)cc2)c1 105367566 VUMZCVFFKHTQEV-CZIZESTLSA-N 312.413 4.586 0 40 DJAB COc1ccc2nc(Nc3ccc(F)cc3Cl)sc2c1 105686446 WDSRFJQQMSDGJC-UHFFFAOYSA-N 308.765 4.841 0 40 DJAB CC(=O)Oc1ccccc1-c1csc(Nc2ccccc2C)n1 108004250 SZLOXDXJDYZLRH-UHFFFAOYSA-N 324.405 4.787 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1cccc(C)c1C 113970314 IRYRJMMRHUSNBA-SFHVURJKSA-N 311.425 4.716 0 40 DJAB COc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)cc1C(C)C 225655121 IVXGUJBPXIUSFS-UHFFFAOYSA-N 311.425 4.996 0 40 DJAB Cc1ccc([C@H](NC(=O)NC2CCCCC2)c2ccccc2)cc1 225755818 MHDASOFYXACDPB-HXUWFJFHSA-N 322.452 4.716 0 40 DJAB CC[C@@H](C(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1 378900897 YIWJBVRQWAISHO-OAHLLOKOSA-N 308.299 4.962 0 40 DJAB CC(C)c1ccc([C@H](C)NC(=O)/C=C/c2ccccc2F)cc1 6763150 BEPBABOUEMVONB-LHNRBYRGSA-N 311.400 4.840 0 40 DJAB Cc1ccc([C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 7686009 IUPSZRQLPKJUKR-HXUWFJFHSA-N 301.389 4.514 0 40 DJAB c1ccc(C[C@@H](CCNCc2ccco2)c2ccccc2)cc1 8991758 PJSOPOCDCSDNCY-HXUWFJFHSA-N 305.421 4.786 0 40 DJAB Cc1cc(Nc2nc3ccccc3s2)n(-c2ccccc2)n1 9111432 MNGHVJVVPAUOSO-UHFFFAOYSA-N 306.394 4.534 0 40 DJAB CCCCOc1ccc(C(=O)Nc2cccc3cccnc23)cc1 9512331 BBWVMOOEJMSVDW-UHFFFAOYSA-N 320.392 4.666 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(Cl)cc1 20450210 ZLXDBHDDSLQALC-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cccc(Cl)c1 20488000 NVDRTGRCICEBFF-INIZCTEOSA-N 317.816 4.753 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C13CC4CC(CC(C4)C1)C3)C2 100143275 IIUFMMRLLGJFGU-ZOUDLDIYSA-N 316.485 4.961 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)SCc1ccccc1)C2 100242156 XJSDMPCGVUAEBA-DAYGRLMNSA-N 303.471 4.844 0 40 DJAB CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@](C)(O)C[C@@]4(C)CC[C@@H]32)C1 118934727 ATOJYLFXZWAWCW-XITMGRHOSA-N 318.501 4.715 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)NC(C)(C)CC(C)(C)C 224465959 MKLPFZNQKUPPIW-MRXNPFEDSA-N 319.489 4.792 0 40 DJAB Fc1cc(Cl)ccc1OCc1ccc(Br)cc1 304113735 TVESJIHOZVOVRD-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Fc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 409190260 QXZLHPNTMWVXOR-XOKHGSTOSA-N 303.764 4.724 0 40 DJAB CCC(CC)C(=O)O[C@@H](C)COc1ccccc1[C@@H](C)CC 1583848 WGZKDESZAQKCCI-GJZGRUSLSA-N 306.446 4.947 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1ccccc1Cc1ccccc1 3290911 JVSANQJSNRXNMO-UHFFFAOYSA-N 319.379 4.977 0 40 DJAB O=C1c2ccccc2C(=O)N1C1CCCCCCCCCCC1 4616889 IDZRDYJLCWUEPE-UHFFFAOYSA-N 313.441 4.956 0 40 DJAB COc1ccc(NC(=O)Nc2cccc3ccccc23)cc1OC 6847290 KISYUOBSVNWPCG-UHFFFAOYSA-N 322.364 4.501 0 40 DJAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)C1CCCC1 12146479 VKPOXIDEIRHKDQ-KRWDZBQOSA-N 313.441 4.520 0 40 DJAB C[C@@H]1CCN(C(=O)c2ccc(Cl)cc2)c2ccccc2S1 12799623 PBEZMAIDEDHTJH-GFCCVEGCSA-N 317.841 4.871 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)N1[C@@H](C)CCC[C@@H]1C 13328118 IVFOBGWHYUNDKI-GJZGRUSLSA-N 311.425 4.642 0 40 DJAB FC(F)(F)c1cc(NC(=S)NC2CCCC2)ccc1Cl 13934140 DXGZUWCADMGPPL-UHFFFAOYSA-N 322.783 4.588 0 40 DJAB CCCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 14835447 BLFRFIIWICGEKB-UHFFFAOYSA-N 323.314 4.747 0 40 DJAB c1ccc(CCN(Cc2ccccc2)Cc2ccccc2)cc1 19809560 UQEIFYRRSNJVDO-UHFFFAOYSA-N 301.433 4.932 0 40 DJAB CC(C)c1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1 19910163 OFSHPEHEINRCKK-UHFFFAOYSA-N 320.421 4.643 0 40 DJAB Cc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccccc2C(C)C)cc1 26480339 MFVQUZVRKSAENE-KRWDZBQOSA-N 324.468 4.577 0 40 DJAB Clc1cc(Cl)c2ccccc2c1OC[C@@H]1CCCNC1 42774506 ITOSIVGLZFRDIY-LLVKDONJSA-N 310.224 4.525 0 40 DJAB Cc1ccsc1CN(C(=O)Nc1cc(F)cc(F)c1)C(C)C 58330075 GGBBSJDHYCONNO-UHFFFAOYSA-N 324.396 4.777 0 40 DJAB Cc1ccc(CCCNC(=S)Nc2cc(C)cc(C)c2)cc1 225386456 BUGPADKRJQTRDL-UHFFFAOYSA-N 312.482 4.531 0 40 DJAB CC(C)Oc1cccc(NC(=S)NC2(C(C)C)CCCC2)c1 225867774 SLPSABGZSTXADH-UHFFFAOYSA-N 320.502 4.729 0 40 DJAB CCOc1ccc([C@H]2C(=O)c3ccccc3N[C@@]2(C)CC)cc1 506955 CUITZSNUTQLARM-ICSRJNTNSA-N 309.409 4.646 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1cc2c(s1)CC[C@H](C)C2 2656868 OKMXJZQKHHQUBS-JTQLQIEISA-N 303.402 4.573 0 40 DJAB O=C(CCCOc1ccccc1)Nc1cccc(C(F)(F)F)c1 2734851 ZUDRRKWJBRSPGG-UHFFFAOYSA-N 323.314 4.503 0 40 DJAB C[C@@H]1CCc2c(sc3ncnc(Nc4ccc(F)cc4)c23)C1 2890624 MAPPYTVZAVHEJE-SNVBAGLBSA-N 313.401 4.699 0 40 DJAB O=C1c2ccccc2[C@@H]2CCCCC[C@H]2N1Cc1ccccc1 4666929 MJVLNXRGMLNPEM-AZUAARDMSA-N 305.421 4.759 0 40 DJAB CC(C)(C)[C@H]1CCc2nc3sc4c(c3c(N)c2C1)CCCC4 4721798 IMKUDKQDFZSLMA-NSHDSACASA-N 314.498 4.908 0 40 DJAB Clc1ccc2oc3c(NCc4ccccc4)ncnc3c2c1 5162778 QFNIHXMMYDNHQY-UHFFFAOYSA-N 309.756 4.642 0 40 DJAB CCCCOc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 5792915 HQMKWPMUNKUIAH-UHFFFAOYSA-N 303.789 4.771 0 40 DJAB COc1ccccc1NC(=O)Cc1coc2ccc(C(C)C)cc12 6809856 KNUDZWFUIOLJFL-UHFFFAOYSA-N 323.392 4.746 0 40 DJAB C[C@H](Nc1ccc(F)c(Cl)c1)c1nnc(-c2ccccc2)o1 9390260 DYTSWFJZKSPAIR-JTQLQIEISA-N 317.751 4.702 0 40 DJAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)C1CCCCC1 14244810 TVUUNJIIVRQMAW-AWEZNQCLSA-N 309.862 4.573 0 40 DJAB CC(C)C(=O)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 14258071 GTPUGBIHUNQWAB-UHFFFAOYSA-N 314.772 4.743 0 40 DJAB COc1ccc([C@H]2CC3=Nc4ccccc4N=CC3=C(O)C2)cc1 18222703 XVSSQMNYCOOZAR-AWEZNQCLSA-N 318.376 4.873 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc3ccccc3c2)c1C 20452453 RPFFOSXSWPNKBD-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CC[C@@H](NC(=O)Nc1cccc(OC)c1)c1ccc(C)c(C)c1 20536575 FPPLAMLEHHVOPS-GOSISDBHSA-N 312.413 4.585 0 40 DJAB COc1cc(Br)c2oc(-c3ccccc3C)nc2c1 45920228 UMLYTJPOLSIYFT-UHFFFAOYSA-N 318.170 4.574 0 40 DJAB CC(C)(C)Oc1ccc(C(=O)c2ccc(F)c(F)c2F)cc1 95916108 PUALNVLSDNGNDT-UHFFFAOYSA-N 308.299 4.512 0 40 DJAB CC(C)C[C@@H](CSC(F)(F)F)NCc1cccc(F)c1 95918317 GKKVVFMLDLLTPB-ZDUSSCGKSA-N 309.372 4.583 0 40 DJAB c1ccc(CN2[C@H]3Oc4ccccc4[C@H]2Oc2ccccc23)cc1 104204559 ANJMNTPGOGKBJS-OYRHEFFESA-N 315.372 4.671 0 40 DJAB Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@@H]4C=C[C@@H]3C4)n2)cc1C 195532159 BPYQJBVSQOTNSU-FMKPAKJESA-N 324.449 4.578 0 40 DJAB Cc1ccc(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c(C)c1 223496475 JIJZCLOWLUWRDD-GOSISDBHSA-N 309.453 4.649 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccc(C)cc1C 408588355 VQTJEBSQIHFCAC-UHFFFAOYSA-N 317.816 4.998 0 40 DJAB COc1ccc2oc(C)c([C@H](O)c3cc4ccccc4o3)c2c1 287000 UDNOIWWVCIBVEA-LJQANCHMSA-N 308.333 4.578 0 40 DJAB CC(=O)Sc1ccc(Oc2ccc(SC(C)=O)cc2)cc1 353780 IYXGUMNKUMSFSG-UHFFFAOYSA-N 318.419 4.756 0 40 DJAB CSc1ccccc1C(=O)Nc1cc(Cl)ccc1Cl 382764 NMYYOGATLHSZCB-UHFFFAOYSA-N 312.221 4.968 0 40 DJAB Cc1cccc2c1sc1c(C)cc(C(=O)CCC(=O)O)cc12 1700984 OEGWHSTUBWAXMU-UHFFFAOYSA-N 312.390 4.719 0 40 DJAB COc1ccccc1N[C@@H](C)CC(=O)[C@@H]1[C@H](C)C=CCC1(C)C 2139247 NWPFUGLRWBMGIL-VCBZYWHSSA-N 315.457 4.693 0 40 DJAB Cc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)N1 3525969 ZVDLAOAHMHPGBA-OAQYLSRUSA-N 314.388 4.642 0 40 DJAB c1ccc(-c2csc(SCc3cn4ccccc4n3)n2)cc1 5901308 MMFLBAAJIWNUBO-UHFFFAOYSA-N 323.446 4.750 0 40 DJAB Cc1ccccc1CN1CCC(c2nc3ccccc3s2)CC1 8201802 UPNSSFZSOXKLJL-UHFFFAOYSA-N 322.477 4.984 0 40 DJAB CC1(C)[C@]2(C)CC[C@@]1(C(=O)Oc1cccc3ccccc13)CC2=O 8236625 PSTIEVYDDSOXCL-RTWAWAEBSA-N 322.404 4.531 0 40 DJAB Cc1ccccc1CNC(=O)CCc1ccc(C(C)(C)C)cc1 10358014 WNQIVSVBODNFBP-UHFFFAOYSA-N 309.453 4.542 0 40 DJAB Cc1ccc(-c2ccc(OCc3ccc(C(=O)O)cc3)cc2)cc1 11803909 ZHVYQMJXCKMMKW-UHFFFAOYSA-N 318.372 4.939 0 40 DJAB C[C@H](NC(=O)c1cc(Cl)ccc1Cl)c1cccs1 12784905 JXVHCADOBPOEKO-QMMMGPOBSA-N 300.210 4.546 0 40 DJAB O=C(CSc1nc2ccccc2[nH]1)c1cccc2ccccc12 13233912 KFYGOYARZKNWPL-UHFFFAOYSA-N 318.401 4.691 0 40 DJAB Cc1cc(F)ccc1NC(=O)c1cc(C2CC2)nc2ccccc12 19628257 SNDAQBZMHGUZRH-UHFFFAOYSA-N 320.367 4.812 0 40 DJAB c1ccc2c(c1)SCCCN2Cc1cccc2cccnc12 32901328 DIDCDDVZOHWHHX-UHFFFAOYSA-N 306.434 4.737 0 40 DJAB Cc1c(C(=O)N(C)[C@H]2CCc3ccccc32)oc2ccc(F)cc12 32905303 YGLZEZISAFASMJ-KRWDZBQOSA-N 323.367 4.640 0 40 DJAB Cc1cccc(CCC(=O)c2ccc(Br)cc2F)c1 43211994 OSPKWXOSSKEGPP-UHFFFAOYSA-N 321.189 4.712 0 40 DJAB O=C(c1ccc(Cl)cc1Cl)c1ccnc2ccccc12 83297255 XJKURAXYGHANTR-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB Cc1ccccc1[C@@H]1CCCN1c1ncnc2sc(C)c(C)c12 84235509 OLDIWDXVIVFNLO-INIZCTEOSA-N 323.465 4.958 0 40 DJAB Cc1ccc(/C=C/C(=O)N(Cc2sccc2C)C(C)C)s1 84251350 RWXXQSMABUZBKN-BQYQJAHWSA-N 319.495 4.877 0 40 DJAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 96761797 IDWFTHFUCZCZAW-UHFFFAOYSA-N 309.453 4.735 0 40 DJAB CC[C@H](N[C@@H](C)c1ccc(SC)c(OC)c1)c1ccncc1 97017081 PFEMNITWXBJBMZ-BBRMVZONSA-N 316.470 4.614 0 40 DJAB O=C1O/C(=C\Nc2ccc(Cl)cc2Cl)c2ccccc21 100324679 LWANYLPKFIBDSG-ZSOIEALJSA-N 306.148 4.574 0 40 DJAB CC[C@H](C)Oc1ccc2c(c1)c(CNC)c(C)n2CC(C)C 223761104 YSRKYHJLPNMINV-AWEZNQCLSA-N 302.462 4.502 0 40 DJAB CCOc1ccc(C(=O)N[C@H](CC)c2ccccc2)cc1Cl 225627081 IRCHKEJZOHGQRV-MRXNPFEDSA-N 317.816 4.620 0 40 DJAB CC(C)(C)OC(=O)Nc1c(F)ccc(Cl)c1Br 258834127 ODXMGODPHDQHLS-UHFFFAOYSA-N 324.577 4.589 0 40 DJAB CCOC(=O)c1cnc2ccccc2c1Nc1ccc(C)c(C)c1 98364 JZVVQUJEEIJRMB-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 980346 PEIGAFLQZLAFNK-RBXWUHOHSA-N 319.404 4.681 0 40 DJAB COc1ccc(-c2csc(NC3CCCCC3)n2)c(OC)c1 3503656 XXGPQIXEHPQDPA-UHFFFAOYSA-N 318.442 4.572 0 40 DJAB Cc1ccc(F)cc1NC(=O)Cc1coc2cc3c(cc12)CCC3 8395784 MEHQXMQXORJULA-UHFFFAOYSA-N 323.367 4.550 0 40 DJAB COc1c(C)cccc1C(=O)Nc1cc(Cl)cc(Cl)c1 14258254 KOJBDPBQTQXWEJ-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB Cc1ccc(C[C@@H]2C(=O)N(c3ccccc3)c3ccccc32)cc1 15018263 QITRFHHAMFPZKM-FQEVSTJZSA-N 313.400 5.000 0 40 DJAB O=C(/C=C/c1ccco1)Nc1ccc(SC2CCCC2)cc1 30510776 NJLHSDUMVQFIBT-FMIVXFBMSA-N 313.422 4.966 0 40 DJAB Cc1ccccc1[C@@H]1N[C@@H](c2ccccc2C)[C@@H](C)C(=O)[C@@H]1C 58189444 GZFSBHPTKSDFKX-XNFNUYLZSA-N 307.437 4.530 0 40 DJAB O=C(O)/C=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 70136576 MQJDAJDYWWCFGL-XBXARRHUSA-N 323.175 4.670 0 40 DJAB C[C@H](c1ccccn1)N(C)Cc1cccc(-c2ccccc2)c1 95468627 ZIBBOYCVETUNMH-QGZVFWFLSA-N 302.421 4.942 0 40 DJAB Fc1cc(COc2ccccc2Br)ccc1Cl 96315503 CCVQKWXEHSTKEP-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB COC(=O)c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 216885834 FNWKCYKVYPPDBB-UHFFFAOYSA-N 309.365 4.579 0 40 DJAB CCc1ccc(CCC(=O)NCc2cccc3ccccc23)cc1 222876852 JKUNXTAAIVYJRN-UHFFFAOYSA-N 317.432 4.651 0 40 DJAB Cc1ccccc1[C@H](NC(=S)Nc1ccc(F)cc1)C(C)C 225760500 YFZBPEWJUIDINA-QGZVFWFLSA-N 316.445 4.818 0 40 DJAB CCOc1ccc2c(C)c(-c3cccc(Cl)c3)c(=O)oc2c1 58100 PTGJFSPLSRIYHI-UHFFFAOYSA-N 314.768 4.821 0 40 DJAB biogenic Cc1cccc(NC2=NN=C(c3cc4ccccc4o3)CS2)c1 5688878 ZKBFNQILMFAFGJ-UHFFFAOYSA-N 321.405 4.660 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)CCc1ccc(OC)cc1 7349886 IPCOQFWHUZPKCL-HNNXBMFYSA-N 311.425 4.780 0 40 DJAB Cc1cccc(Oc2nc(-c3cccnc3)nc3ccccc23)c1 8080453 IPEMGCHZTZMWKT-UHFFFAOYSA-N 313.360 4.793 0 40 DJAB CC[C@H](C)NCc1ccccc1OCc1ccccc1Cl 8326794 FMFXOPBWCHSSEJ-AWEZNQCLSA-N 303.833 4.807 0 40 DJAB Cc1cccc(C)c1NC(=O)/C=C/c1ccccc1OC(F)F 11479650 BLMHCYKALFQDQZ-ZHACJKMWSA-N 317.335 4.557 0 40 DJAB C[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1 62923837 YLQYOYKRKRZLFP-CYBMUJFWSA-N 317.429 4.816 0 40 DJAB COc1ccc(-c2nc(CSc3ccccn3)cs2)cc1 78823276 VIYAVOPEUFSYQO-UHFFFAOYSA-N 314.435 4.506 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2cc(C)ccc2C(C)=CC1(C)C 223225459 MWDSVMUHYKWXMB-QGZVFWFLSA-N 315.457 4.729 0 40 DJAB O=C(Cc1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1 223363922 ZYOVQVVHMUEMOZ-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB COc1ccccc1NC(=O)N[C@@H](C)c1cc(C)c(C)cc1C 223507102 ORAQVDOJQSYWLO-HNNXBMFYSA-N 312.413 4.503 0 40 DJAB CCOc1cc(CNc2ccc(C)cc2C)cc(Cl)c1OC 409111014 AAUPWTXFNQRWIL-UHFFFAOYSA-N 319.832 4.976 0 40 DJAB C[C@@H](Cc1csc2ccccc12)NC(=O)Nc1cccs1 575619398 DPDNAIIOJDZWCQ-NSHDSACASA-N 316.451 4.716 0 40 DJAB CC(C)Oc1ccc([C@H](CC(=O)N2CCCCC2)C(C)C)cc1 488420 WXLJHPWRAQERJU-LJQANCHMSA-N 317.473 4.616 0 40 DJAB biogenic CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@@]21C 1506211 NFWKVWVWBFBAOV-YZGWKJHDSA-N 300.442 4.905 0 40 DJAB Fc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1 2633439 NCTHTALJBJNNAP-UHFFFAOYSA-N 322.387 4.503 0 40 DJAB O=C(OCc1cccc2ccccc12)c1cccc2cccnc12 6787921 CJFCJZTXESPZGA-UHFFFAOYSA-N 313.356 4.745 0 40 DJAB Cc1ccc2cc(CSc3ncccn3)c(Cl)nc2c1C 7122708 ASBKJVNXDZTVQV-UHFFFAOYSA-N 315.829 4.587 0 40 DJAB Cc1ccc(Nc2ncccc2C(=O)Nc2ccc(F)cc2)cc1 22053877 AKVSPWLCUBOJEH-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc(F)c(F)c1F 28210884 ZMVOGIIUYQYRAV-UHFFFAOYSA-N 320.097 4.663 0 40 DJAB Cc1c(C(=O)Nc2ccc(C)c3ncccc23)oc2ccccc12 31093551 VFZSGMFASJAHQS-UHFFFAOYSA-N 316.360 4.850 0 40 DJAB CC(C)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1 35672116 PEVNIBGWXFEITO-UHFFFAOYSA-N 312.344 4.578 0 40 DJAB C[C@H](c1ccccc1F)[S@](=O)CCc1ccccc1Cl 83080048 NGWGKDDPPPVEGT-ODXCJYRJSA-N 310.821 4.532 0 40 DJAB COc1ccc2cc(C(=O)c3ccc(F)cc3Cl)ccc2c1 95917089 XHXUHISVUUBIHH-UHFFFAOYSA-N 314.743 4.872 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc(F)c(Cl)c2)cc1C 96621742 AOIMLMCPSPLRBA-UHFFFAOYSA-N 305.780 4.667 0 40 DJAB CCCOc1ccc(C(=O)NCc2cccc3ccccc23)cc1 222864630 BMYDXRMKMRTLJX-UHFFFAOYSA-N 319.404 4.559 0 40 DJAB COc1ccc(CCC(=O)Nc2ccccc2C(C)C)cc1C 225276086 XQTAOMYTLVDKOT-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB CC(C)CC1(C)CCN(Cc2cc(C(=O)O)ccc2Cl)CC1 521464451 XAXKSJQNJPJBKW-UHFFFAOYSA-N 323.864 4.686 0 40 DJAB O=c1cc(-c2ccc3ccccc3n2)oc2ccc(Cl)cc12 1690709 GAPZLCOEGUSIPQ-UHFFFAOYSA-N 307.736 4.662 0 40 DJAB O=C(CCc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(F)c1 2517862 YAUIKEJALJUTQE-UHFFFAOYSA-N 316.681 4.712 0 40 DJAB Brc1ccc(NC2C3CC4CC(C3)CC2C4)cc1 2577057 LWJALJDRFBXHKX-UHFFFAOYSA-N 306.247 4.686 0 40 DJAB in-vitro Cc1ccc(-c2cc(C(F)F)n3nc(C)c(Cl)c3n2)cc1 2787316 IJJVKOMVYAFWDF-UHFFFAOYSA-N 307.731 4.604 0 40 DJAB CCc1sc(C(=O)Nc2ccc3nc(C)sc3c2)cc1C 5578213 USRRFAIHKUWZGS-UHFFFAOYSA-N 316.451 4.789 0 40 DJAB Cc1cc2oc(=O)cc(CN3CCCCCCC3)c2cc1Cl 6628055 VBFRPHKJUGIKTR-UHFFFAOYSA-N 319.832 4.521 0 40 DJAB Cc1cccc(C(=O)N(Cc2ccco2)Cc2ccccc2F)c1 6747617 IGHLDLALGNUIOA-UHFFFAOYSA-N 323.367 4.570 0 40 DJAB Cc1c(C(=O)Nc2ccc(Cl)cc2F)oc2ccc(F)cc12 7778129 ZYJFUEIMTXNWLI-UHFFFAOYSA-N 321.710 4.925 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccccc2Cc2ccccc2)o1 28604626 OIZZICYQFKFTNO-BUHFOSPRSA-N 317.388 4.831 0 40 DJAB CC1=C(/C=C\C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1=O 32790467 GGCUJPCCTQNTJF-YUCFXELWSA-N 314.425 4.782 0 40 DJAB O=C(/C=C/c1cc2cc(Cl)ccc2o1)NC1CCCCC1 67339288 HEFSGJGLSJAKJS-VQHVLOKHSA-N 303.789 4.548 0 40 DJAB Brc1c(OCc2ccccc2)ccc2[nH]ccc12 95936406 XOMIUWWEVQLFBX-UHFFFAOYSA-N 302.171 4.509 0 40 DJAB Cc1ccc(C)c(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c1 223462191 BWWACVIDAOAUQP-GOSISDBHSA-N 309.453 4.649 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 224754256 FFVLCHLOHLOGAA-OAHLLOKOSA-N 323.436 4.534 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)SCc1ccccc1 331283 RKSLDMWBVPPUMS-CYBMUJFWSA-N 319.857 4.909 0 40 DJAB Cc1ccc2c(c1)Cc1c(S)nc(-c3ccccc3F)nc1O2 2691573 HRZPDMIWUHFWMI-UHFFFAOYSA-N 324.380 4.576 0 40 DJAB COC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 3881390 WSIQEGIPGPEMTC-GCLMUHHRSA-N 300.442 4.659 0 40 DJAB biogenic CC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 4543816 VRRHHTISESGZFN-MLZLACJZSA-N 312.453 4.644 0 40 DJAB CCCCN(CC)c1nc(-c2ccccc2O)nc2ccccc12 5066031 UTQQGJLHGLJZOU-UHFFFAOYSA-N 321.424 4.629 0 40 DJAB Cc1ccc(C)c(OCCC(=O)Nc2ccc(Cl)cc2F)c1 6388569 MIKMTAIITBJUCM-UHFFFAOYSA-N 321.779 4.504 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2Cl)cc1F 7351416 FSPYEUFMOXCLBM-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1cc2nc(Oc3ccc(C)c(C)c3)c3ccccc3n2n1 7737795 BTPWDBVRBDNMRC-UHFFFAOYSA-N 303.365 4.600 0 40 DJAB Cc1ccc(Nc2ccc(Br)cc2C=O)cc1Cl 8732610 HISOBPYYLVCZCW-UHFFFAOYSA-N 324.605 4.967 0 40 DJAB c1cc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)cs1 8987632 CIUGHKQYKNFJDJ-UHFFFAOYSA-N 315.419 4.700 0 40 DJAB c1nc(NCCC23CC4CC(CC(C4)C2)C3)c2ccsc2n1 12598887 NIENKXUYINGIDD-UHFFFAOYSA-N 313.470 4.710 0 40 DJAB CCOc1cccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)c1 13613536 IZEYNULZDXRBPR-CQSZACIVSA-N 315.438 4.513 0 40 DJAB O=C(Oc1ccc(Cl)c2cccnc12)c1ccccc1Cl 32814109 MBIOQZQADXODMM-UHFFFAOYSA-N 318.159 4.761 0 40 DJAB O=C(N[C@@H](c1ccccc1)C1CCCCC1)[C@@H]1C[C@H]2C=C[C@H]1C2 103191687 YQDWCILPLXRHNP-QLIIJSOBSA-N 309.453 4.636 0 40 DJAB CCN(CC)CCOc1cc(F)ccc1Oc1ccc(C)cc1 585265485 REMYECFQMKTNFB-UHFFFAOYSA-N 317.404 4.647 0 40 DJAB CC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 94248 LQIKMZRBUIIRTO-HNNXBMFYSA-N 307.315 4.838 0 40 DJAB CCOc1ccc(/C=C2/C(=O)Nc3ccccc32)c2ccccc12 574889 UAPAGEXSXRUCPD-QGOAFFKASA-N 315.372 4.731 0 40 DJAB O=C(Nc1cccc2c1CCCC2)c1cc2ccccc2cc1O 1669818 CJAWKAZXLLCQBT-UHFFFAOYSA-N 317.388 4.677 0 40 DJAB Fc1cccc(CSC(=S)Nc2ccc(F)c(F)c2)c1 6511671 BFVRPOZJALVXOJ-UHFFFAOYSA-N 313.369 4.734 0 40 DJAB Cc1ccc(CSCC(=O)Nc2cc(Cl)ccc2C)cc1 7094467 LWDWFRJZJQNQLD-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@@H](C)CCc2ccccc2)c1 7528376 WZEFULFYQVFGDX-INIZCTEOSA-N 312.482 4.611 0 40 DJAB CC(C)Oc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 10715467 CQKYKLVAMUKICH-UHFFFAOYSA-N 304.777 4.771 0 40 DJAB CSc1ccccc1NC(=O)COc1ccccc1C(C)C 15305683 VDQKRJWYICSYQE-UHFFFAOYSA-N 315.438 4.549 0 40 DJAB COc1ccc(C(=O)C[C@H]2Sc3ccc(C)cc3S2)cc1 16348198 BLXFNWRYQFDWEZ-KRWDZBQOSA-N 316.447 4.801 0 40 DJAB Cc1ccc(Cc2nnc(SCc3ccccc3)o2)cc1C 20196823 ZXEGZQDGTANKNB-UHFFFAOYSA-N 310.422 4.570 0 40 DJAB CN(Cc1coc(-c2cccs2)n1)[C@@H]1CCCc2ccccc21 27906152 TWPAWADMIKFICK-QGZVFWFLSA-N 324.449 4.913 0 40 DJAB Cc1cc2cc(NC(=O)c3ccc(F)cc3Cl)ccc2[nH]1 40072698 RWVGPJQEOAKPMU-UHFFFAOYSA-N 302.736 4.521 0 40 DJAB Cc1ccc(F)cc1NC(=S)Nc1ccc(F)cc1Cl 71761596 YZYFWMVPXDATJH-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB C[C@H](N[C@@H](C)c1cnccn1)c1ccc(-c2ccccc2)cc1 89904926 CNEMOUHWCUKMJL-HOTGVXAUSA-N 303.409 4.555 0 40 DJAB Fc1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 95094765 OFAGYYYEZILOCV-UHFFFAOYSA-N 317.161 4.645 0 40 DJAB O=C(O)c1c(Cl)cccc1Oc1ccc(F)c(Cl)c1 95954814 AGILPIWWKWXLRT-UHFFFAOYSA-N 301.100 4.623 0 40 DJAB in-vitro C[C@@H](Nc1ncnc2c1oc1ccccc12)[C@H]1C[C@H]2CC[C@H]1C2 103247327 BNVDLPOLUKPJNF-UKTARXLSSA-N 307.397 4.613 0 40 DJAB O=C(NCC1CCCCC1)c1cccc(OCc2ccccc2)c1 146066042 BVLYMBHGIDKIDG-UHFFFAOYSA-N 323.436 4.576 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1C 155336 QFNQGDXQUMGUNZ-UHFFFAOYSA-N 308.425 4.546 0 40 DJAB O=C(Nc1cccc2ccccc12)N1N=CC[C@H]1c1ccccc1 520170 JASHXIGPEHHYSO-IBGZPJMESA-N 315.376 4.805 0 40 DJAB COc1ccc([C@H]2CCC[C@H](CCc3ccc(O)cc3)O2)cc1 1581508 VKLGDLFSGNHXAV-WOJBJXKFSA-N 312.409 4.644 0 40 DJAB biogenic CC(C)Oc1ccc([C@@H](CCNCc2ccco2)C(C)C)cc1 1815154 SLHXSFWUWOTWKC-FQEVSTJZSA-N 315.457 4.986 0 40 DJAB biogenic O=C(Nc1ccc2c(c1)CCC2)C1(c2ccccc2)CCCC1 2512690 WNOUEIGNDPMVRH-UHFFFAOYSA-N 305.421 4.626 0 40 DJAB O=C(c1ccccc1F)N(C1CCCCC1)C1CCCCC1 3152594 ZHVPNXNRPGNFGS-UHFFFAOYSA-N 303.421 4.933 0 40 DJAB CC(C)CCSc1nc(N)c2c3c(sc2n1)CCCCC3 4117148 KZILBJJUZSCRLQ-UHFFFAOYSA-N 321.515 4.681 0 40 DJAB CCCN(CCC)C[C@@H](O)c1ccc(Cl)c2ccccc12 6380176 KJPCWQGBJPXWSR-GOSISDBHSA-N 305.849 4.649 0 40 DJAB Cc1cccc2c1CC[C@]21OC(=O)c2c1ccc1ccccc21 6491382 HRYZJOKWAXKZTM-NRFANRHFSA-N 300.357 4.508 0 40 DJAB O=C(CCc1ccc(-c2ccc(Cl)cc2)o1)NC1CCCC1 8843841 URRHCFHGIAQGQU-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB Clc1ccc(-c2ccnc(-c3ccc(Cl)nc3)c2)cn1 12359440 CWMMDFDDGLQUBF-UHFFFAOYSA-N 302.164 4.512 0 40 DJAB Cc1ccc(C)c(NC(=S)N[C@@H](C)c2cc(C)ccc2C)c1 13931229 MTDYTEXNIXIBHZ-INIZCTEOSA-N 312.482 4.968 0 40 DJAB CCCCCc1ccc(C(=O)Nc2c(F)cccc2F)cc1 19075213 RVXFBUJWJBAGHG-UHFFFAOYSA-N 303.352 4.950 0 40 DJAB COc1ccc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc1 33627519 LHUJDDCSSXWVFR-UHFFFAOYSA-N 321.376 4.824 0 40 DJAB CC(C)N(c1ncccc1[C@@H]1CCCCN1C(C)C)C(C)C 72213037 WUSFYAOFSMYEIN-SFHVURJKSA-N 303.494 4.640 0 40 DJAB CC(C)(NCc1ccncc1Cl)c1ccc(F)cc1Cl 95963080 GULVJAPKVOLTEB-UHFFFAOYSA-N 313.203 4.552 0 40 DJAB CC[C@H](NC(=O)c1cccc(C)c1)c1ccc2c(c1)CCCC2 223021514 QZNCJIBJFJWIHT-FQEVSTJZSA-N 307.437 4.755 0 40 DJAB CCCCn1c(C)c(CNCC)c2cc(OC(C)C)ccc21 223763085 IKYIWUBIDWJAJV-UHFFFAOYSA-N 302.462 4.647 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)CCc2ccc(Cl)cc2)c(C)c1 225306377 JQLCMINTDVILCS-OAHLLOKOSA-N 315.844 4.767 0 40 DJAB CCCCc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1 408676329 HMJQXXXDWYFMSU-UHFFFAOYSA-N 322.452 4.882 0 40 DJAB Cc1ccccc1OCCn1cc(C(=O)C(C)C)c2ccccc21 560876 UOHUMOXUXXUCGD-UHFFFAOYSA-N 321.420 4.867 0 40 DJAB CC(C)CC[C@]1(CCNCc2ccco2)CCOC(C)(C)C1 2112330 SMWWVQMZQWETQU-IBGZPJMESA-N 307.478 4.771 0 40 DJAB biogenic Clc1ccc(OCc2nc(-c3ccccc3Cl)no2)cc1 3290195 JNVOFABVUNGRAL-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB O=C(COc1ccccc1)n1c2ccccc2c2ccccc21 4104235 HDHYFEPRKVKVGG-UHFFFAOYSA-N 301.345 4.514 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 4680749 QQVIXMXFASDIPD-IRHMCKRBSA-N 305.805 4.713 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3ccsc3)n2)c(C)c1 8942440 UGDUNGJRLLWSTN-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB c1csc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)c1 9912535 NFXUBTUUOMYEPJ-UHFFFAOYSA-N 315.419 4.700 0 40 DJAB Fc1ccccc1COc1cccc(CNCc2ccccc2)c1 16480143 OEDITGPJDVSBHG-UHFFFAOYSA-N 321.395 4.695 0 40 DJAB CC(C)(C(=O)Nc1cccc(OC(F)(F)F)c1)c1ccccc1 24831061 BECDSMLJZQAITM-UHFFFAOYSA-N 323.314 4.502 0 40 DJAB c1csc(-c2noc(CC34CC5CC(CC(C5)C3)C4)n2)c1 36611146 NEYNWRKDVNELAL-UHFFFAOYSA-N 300.427 4.557 0 40 DJAB O=C(/C=C/c1ccc(-c2ccccc2)s1)OCc1ccccn1 36725752 QKSCETDCOZTVRE-ZRDIBKRKSA-N 321.401 4.567 0 40 DJAB CN(Cc1nnc(-c2ccccc2)o1)c1cccc2ccccc12 55019973 SNKHRSIUWOHDJZ-UHFFFAOYSA-N 315.376 4.526 0 40 DJAB O=C(c1cccc2ccccc12)N1CCC[C@@H]1c1ccc(F)cc1 58354976 CNODJBINMHTJOK-HXUWFJFHSA-N 319.379 4.956 0 40 DJAB Cc1nc(Cl)cc(N[C@@H](C)c2ccc(Cl)c(Cl)c2)n1 60372167 CGFXHGRPAFBYOQ-ZETCQYMHSA-N 316.619 4.918 0 40 DJAB CC(C)[C@H]1SCC(O)=Nc2c1cnn2-c1ccc(Cl)cc1 79490576 NGOHOLKQWYUWMD-CQSZACIVSA-N 321.833 4.558 0 40 DJAB O=C(Nc1cccs1)N(Cc1ccoc1)Cc1cccs1 90612227 ZGPJCCXKTGSPNQ-UHFFFAOYSA-N 318.423 4.637 0 40 DJAB CC(C)C(NC(=O)c1cc2c(ccc3ccccc32)o1)C(C)C 113941524 QIJXVPVWVJDXES-UHFFFAOYSA-N 309.409 4.996 0 40 DJAB CCSc1ccccc1NC(=O)CCc1ccc(F)cc1 224232971 YFZZHTXQHFBCOP-UHFFFAOYSA-N 303.402 4.509 0 40 DJAB CC(C)Oc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1 225630706 WHFPFFGHANYVRI-UHFFFAOYSA-N 309.409 4.605 0 40 DJAB Cc1cccc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)c1 175180 QHBDGZNCOFKFGR-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Clc1ccc(-c2nnc3sc(C4CCCCC4)nn23)cc1 542041 XWYXKWOLRVLXGM-UHFFFAOYSA-N 318.833 4.554 0 40 DJAB CCCCOC(=O)C1=CSC(=C2SC=CS2)S1 3161134 JPAPDHWTKJJUAM-UHFFFAOYSA-N 304.483 4.729 0 40 DJAB Cc1cccc(NC(=O)Nc2nc3c(C)cc(C)cc3s2)c1 3182841 JMHGWBZUXBJYRL-UHFFFAOYSA-N 311.410 4.866 0 40 DJAB CCC(CC)NC(=S)Nc1ccc(Oc2ccccc2)cc1 3327551 MGGWWSKNYAEXHZ-UHFFFAOYSA-N 314.454 4.954 0 40 DJAB CN(C(=O)Cc1cccs1)C(c1ccccc1)c1ccccc1 6787725 YBQAESFTJZMYBL-UHFFFAOYSA-N 321.445 4.539 0 40 DJAB CC(C)c1cc(C(=O)NC2CCCCCC2)c2ccccc2n1 7002311 WWLYYJRTBIYCHV-UHFFFAOYSA-N 310.441 4.811 0 40 DJAB COc1ccc2c(C)cc(SCC(=O)c3ccccc3)nc2c1 8657390 LLSUSBVBCSSWNP-UHFFFAOYSA-N 323.417 4.527 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)Nc2c(F)cccc2F)cc1 10339022 UKMXGFUADMCZLS-UHFFFAOYSA-N 317.379 4.834 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(F)c(Cl)c1 14013504 JDMBMDBFPGXKPR-INIZCTEOSA-N 321.779 4.584 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1cc(Cl)ccc1C 14022860 AMGDWAKQFKXBEO-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB O=C(Cc1cccc(F)c1)Nc1ccccc1Oc1ccccc1 15963616 BFQHXQAVPIXJNR-UHFFFAOYSA-N 321.351 4.799 0 40 DJAB Cc1csc2nc(CSc3ccc4ccccc4n3)cn12 16363232 DNIIJOJKNLMXFL-UHFFFAOYSA-N 311.435 4.545 0 40 DJAB O=C(Nc1cccc(F)c1)C1(c2ccc(Cl)cc2)CCCC1 19945504 JQDDOQLCECLYPC-UHFFFAOYSA-N 317.791 4.930 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)cc1 20045562 ZAJWYUJFFSJQLE-OAHLLOKOSA-N 324.207 4.790 0 40 DJAB Cc1cc(C)c(NC(=O)CSCc2ccccc2F)c(C)c1 23410918 ZAHOTUSKRXJOKH-UHFFFAOYSA-N 317.429 4.623 0 40 DJAB CCCCOc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1 35671891 WDCOXVUZPBAWES-UHFFFAOYSA-N 312.344 4.722 0 40 DJAB Clc1ccccc1-c1csc2ncnc(NC3CC3)c12 36646087 XJAWKTGCSWVBMI-UHFFFAOYSA-N 301.802 4.586 0 40 DJAB C[C@@H](NC(=O)Nc1cc(F)ccc1F)c1ccccc1Cl 40097414 ZHBWFJQKQYNMPE-SECBINFHSA-N 310.731 4.501 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(Cl)cc2F)c(F)c1 71326086 JOZYKESAOTWQGC-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB C[C@H](N[C@@H](C)c1ccc(Cl)cc1Cl)c1ccc(F)cn1 92195069 FUWZTKMTRQTUDL-UWVGGRQHSA-N 313.203 4.939 0 40 DJAB O=C(O)c1cccc2c1N[C@@H](c1ccccc1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]21 169704893 PDTXZAZUEFJOMH-ITOHMHRPSA-N 319.404 4.681 0 40 DJAB CC(C)(C)NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 408922539 OWMGSUVWRTUWEV-DTQAZKPQSA-N 313.828 4.795 0 40 DJAB Cc1[nH]c2ccccc2c1[C@@H](c1cccnc1)N1CCC(C)CC1 75324 RZDXRUNALPTURU-OAQYLSRUSA-N 319.452 4.693 0 40 DJAB CC1=CC(C)(C)Nc2ccc(OC(=O)/C=C/c3ccco3)cc21 199016 SNZFWXWREHCSAV-VQHVLOKHSA-N 309.365 4.506 0 40 DJAB Cc1ccc(-c2csc(N(C)C(=O)c3ccccc3C)n2)cc1 932639 DYKAWKXSJLQRJO-UHFFFAOYSA-N 322.433 4.704 0 40 DJAB CCc1ccc(N2C(=O)CS[C@@H]2c2ccc(Cl)cc2)cc1 1090617 HLDVQPPMWKOUCS-QGZVFWFLSA-N 317.841 4.681 0 40 DJAB COc1ccc(CCC(=O)c2ccccc2C(F)(F)F)cc1 2516572 OZZAKUMQPICKAD-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB O=C(NC1CCCCC1)c1sc2cc(F)ccc2c1Cl 3208409 YTSBALCMEPRGHK-UHFFFAOYSA-N 311.809 4.756 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(F)cc1 5674430 SVRZJGXKZBHOMX-KRXBUXKQSA-N 310.155 4.784 0 40 DJAB Brc1ccc(-c2ccc(CNC3CCCC3)o2)cc1 7524896 GUKYPMGQABHFQN-UHFFFAOYSA-N 320.230 4.741 0 40 DJAB O=C(Nc1ccc(-c2nccs2)cc1)c1ccc(Cl)cc1 7684039 YLEBEVJKGXRMIP-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB Cc1cc2nc(N[C@H](C)c3ccc(F)cc3)c3ccccc3n2n1 7779329 PAJVNBKWGGLFRO-CYBMUJFWSA-N 320.371 4.503 0 40 DJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC(C)(C)C(=O)[C@@]3(C)CC[C@@H]21 8618867 JNQVQWBUEKUMDX-NTLWEQJWSA-N 312.453 4.757 0 40 DJAB Cc1cccc(CNC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 10447437 LJMBOAJLWDJJDH-SOFGYWHQSA-N 320.219 4.631 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(s1)CCC2 12767066 AQBKGFZNWGXCHX-UHFFFAOYSA-N 311.328 4.508 0 40 DJAB C[C@H]1C[C@H]1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 14377432 NVZAIOGHUWCQJM-SMDDNHRTSA-N 324.405 4.683 0 40 DJAB CCC(=O)Nc1ccc([C@H](C)NCc2ccc(Cl)s2)cc1 30640261 IAYDPFGVZNIIID-NSHDSACASA-N 322.861 4.601 0 40 DJAB COc1ccccc1/C=C/C(=O)Nc1c(Cl)cccc1Cl 78529137 KSYWWKISFAPMJW-MDZDMXLPSA-N 322.191 4.654 0 40 DJAB O=C(Nc1ccccc1F)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 80344052 ITWMCASWIOBGOJ-OLZOCXBDSA-N 324.182 4.875 0 40 DJAB COc1ccc2cc(C(=O)c3cccc(F)c3Cl)ccc2c1 95917098 GCTBTCTZNCEXRG-UHFFFAOYSA-N 314.743 4.872 0 40 DJAB CSc1ccc(Cl)c(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 102203441 CQWRINMMDNGNIB-UHXUPSOCSA-N 323.889 4.616 0 40 DJAB CO[C@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@H]12 118933271 GWAKYNSFMRTRCV-RUSOHIBLSA-N 304.474 4.613 0 40 DJAB Cc1ccccc1NC(=O)CCc1ccc(Cl)c(Cl)c1 225321154 SQSRUZFTTZMZJA-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB Cc1cccc(NC(=S)NCCCc2ccccc2Cl)c1 225539206 JYKODNXAPYVWSC-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB COc1cc(C)c(C(=O)Nc2c(C)cccc2C)cc1C(C)C 225655049 PJJNBILGEHQXEI-UHFFFAOYSA-N 311.425 4.996 0 40 DJAB Cc1cnc([C@H]2CCCN(Cc3cccc4ccccc34)C2)s1 2037845532 IJJLIJOPPDPUFH-SFHVURJKSA-N 322.477 4.984 0 40 DJAB CCCc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O 123018 FHHBDXIQDTYSNB-UHFFFAOYSA-N 308.377 4.633 0 40 DJAB CC(C)CC(=O)Oc1ccccc1NCCCc1ccccc1 1604153 CULNUAJEPAHVDR-UHFFFAOYSA-N 311.425 4.683 0 40 DJAB CN(C)CC/C=C1\c2ccccc2CCSc2ccccc21 1688542 GWWQGFRDXYDRJG-WOJGMQOQSA-N 309.478 4.718 0 40 DJAB CC(C)(C)c1ccc(OCCn2cnc(Cl)c2Cl)cc1 2346693 DCJTUOTYJMTFOG-UHFFFAOYSA-N 313.228 4.566 0 40 DJAB O=C(NCc1ccc(F)cc1)c1cccc(Oc2ccccc2)c1 2647343 QYBDFCSTZSRWAP-UHFFFAOYSA-N 321.351 4.548 0 40 DJAB COc1ccc(/C=C/c2nnc(-c3ccccc3Cl)o2)cc1 4657178 BUKITPUYNLXVFK-DHZHZOJOSA-N 312.756 4.569 0 40 DJAB COc1ccc(C[C@H](C)CC(=O)Nc2cc(C)ccc2C)cc1 4672698 RHAZQLAHMSBRLP-HNNXBMFYSA-N 311.425 4.519 0 40 DJAB c1ccc(N2C[C@H]3CSc4ccc5ccccc5c4C3=N2)cc1 5004802 XSQSYUOOAUMNIG-HNNXBMFYSA-N 316.429 4.786 0 40 DJAB O=c1c(-c2cccs2)nc2ccccc2n1C1CCCCC1 6600446 UENPJAGPZZYSEO-UHFFFAOYSA-N 310.422 4.630 0 40 DJAB C[C@@H](SC1CCCC1)C(=O)Nc1ccc(Cl)cc1Cl 6787925 PGHDRJYHRFYKFI-SECBINFHSA-N 318.269 4.996 0 40 DJAB Cc1ccc(CNCc2ccc(-c3ccc([C@@H](C)O)cc3)o2)cc1 7541248 QOTGRNZPXQGVDS-MRXNPFEDSA-N 321.420 4.598 0 40 DJAB Cn1c(SC(c2ccccc2)c2ccccc2)nnc1C1CC1 12862812 GTJSGILMLREYSW-UHFFFAOYSA-N 321.449 4.574 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)cc1Cl 13596316 NWLXTHOOSKDWQX-SNVBAGLBSA-N 306.192 4.585 0 40 DJAB CC(=O)Nc1sc(-c2ccccc2)nc1-c1ccc(F)cc1 19861519 ORQGJSGYOGQSQI-UHFFFAOYSA-N 312.369 4.575 0 40 DJAB CCOc1ccccc1NC(=O)Nc1ccc(C)c(Cl)c1 44844962 XCFJRAJSCBZZOC-UHFFFAOYSA-N 304.777 4.691 0 40 DJAB CCCN1CCCC[C@@H]1c1cccnc1N(C(C)C)C(C)C 72213034 HPELRZRXBXXSBP-GOSISDBHSA-N 303.494 4.642 0 40 DJAB FC(F)(F)C1=NN(c2ccccc2)C=C[C@@H]1c1ccccc1 72481744 QCRASQWHVCRLHE-OAHLLOKOSA-N 302.299 4.722 0 40 DJAB Cc1cc(-c2cnn(-c3ccc(F)cc3)c2C)nc2ccccc12 95955820 XRRNLRQQEIAILK-UHFFFAOYSA-N 317.367 4.843 0 40 DJAB C[C@@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)CCC2 223243234 NWCHZFFJHSEHLX-GFCCVEGCSA-N 314.816 4.711 0 40 DJAB CN(Cc1ccc(Cl)cc1Cl)c1cnc2ccccc2n1 1472652483 MALSGHNBKIJPPU-UHFFFAOYSA-N 318.207 4.573 0 40 DJAB CC(C)(C)OC(=O)Nc1nc(SCc2ccccc2)cs1 2362804934 VVHPPTABBZVRJQ-UHFFFAOYSA-N 322.455 4.782 0 40 DJAB COc1ccccc1OCC(=O)c1ccc(-c2ccccc2)cc1 230473 AJXMJFNRLNIQGW-UHFFFAOYSA-N 318.372 4.624 0 40 DJAB Cc1cccc([C@H]2SC(=O)N=C3C2=C(O)c2ccccc23)c1 1276088 REDYMRBUZVXZNK-QGZVFWFLSA-N 307.374 4.675 0 40 DJAB O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1 1726442 BPLKDVGMXNZCQO-UHFFFAOYSA-N 318.372 4.623 0 40 DJAB in-vitro CCCOc1cccc(C(=O)Nc2cccc3ccccc23)c1 2052389 DKYILMBJNPNVMG-UHFFFAOYSA-N 305.377 4.881 0 40 DJAB COc1cc2ccccc2cc1C(=O)Nc1ccc(C)c(C)c1 3598441 WMCBGGNXXRXJRQ-UHFFFAOYSA-N 305.377 4.718 0 40 DJAB Fc1ccc(CSc2ncnc3c2oc2ccccc23)cc1 4106815 UCWSLEBEPZWUMD-UHFFFAOYSA-N 310.353 4.807 0 40 DJAB C[C@@]12Cc3ccccc3O[C@]1(c1cccs1)C2(Cl)Cl 4686075 OCKXTBSFLRCIAI-KGLIPLIRSA-N 311.233 4.772 0 40 DJAB Cc1cccc(C)c1NC(=S)N[C@H]1C[C@H](C)CC(C)(C)C1 5579628 CMKBFTIUNQSMGP-WFASDCNBSA-N 304.503 4.805 0 40 DJAB CCN(CC)C(=O)C[C@@]1(CCC(C)C)CCO[C@@H](C(C)C)C1 8992525 GTTBQRNGTQUNST-MJGOQNOKSA-N 311.510 4.503 0 40 DJAB CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 13671457 OZUIPNMWFGWFOM-MCMLKMLFSA-N 304.474 4.613 0 40 DJAB Cc1ccc(Oc2ccc(I)cc2)c(C)c1 21999349 VOEBRDCUSWMSLU-UHFFFAOYSA-N 324.161 4.700 0 40 DJAB CC(C)(C)[C@H]1CCc2nc(NC(=O)c3ccsc3)sc2C1 71195308 LTVKJNVZOBPXMR-NSHDSACASA-N 320.483 4.608 0 40 DJAB OC1=Nc2ccsc2[C@H](c2ccc(F)c(Cl)c2)SC1 71283052 WXTJLNIZZJUCTE-LBPRGKRZSA-N 313.806 4.965 0 40 DJAB Cc1cc(NC(=S)Nc2c(C)cccc2Cl)ccc1F 71326154 BSQBRVLTWPWCQK-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1nc(C(C)C)sc1C(=O)N1CC[C@H](C)[C@H]2CCCC[C@@H]21 71926980 NTWAQBGTIRPLSJ-CFVMTHIKSA-N 320.502 4.616 0 40 DJAB C[C@H](CCO)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 77257464 MCHQEVJMCLOQAZ-SQIBXOBRSA-N 310.522 4.779 0 40 DJAB biogenic,in-vitro CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2 215993002 UYGGMNNTDHZALQ-CZPYZCIJSA-N 323.889 4.516 0 40 DJAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)cc1 225621918 LACFOUOEPOVRPU-BEFAXECRSA-N 321.461 4.788 0 40 DJAB CCCN(c1ccccc1Oc1ccccc1)[C@H](CC)C(=O)O 260677463 FZVIPSSMWPIANT-MRXNPFEDSA-N 313.397 4.559 0 40 DJAB CCCC[C@@H](CC)C(=O)c1ccc(Br)cc1F 575362157 IZNXCFIJFNLRPB-SNVBAGLBSA-N 301.199 4.987 0 40 DJAB CCOc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 1753312 VAWSGHQPURPOSJ-UHFFFAOYSA-N 324.302 4.748 0 40 DJAB CCCCN1CCn2c3c(c4cccc(Cl)c42)CCC[C@@H]31 2075338 QFLBSZFACPGEOX-INIZCTEOSA-N 302.849 4.788 0 40 DJAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3[C@H]1CC(C)=C(C)C[C@H]1C 4028865 NNRHSNHZPUZQPQ-CFLQYTFWSA-N 324.468 4.746 0 40 DJAB biogenic CCSc1ccccc1C(=O)Nc1nc2ccccc2s1 4585695 YUFZPSYDCQHKRA-UHFFFAOYSA-N 314.435 4.661 0 40 DJAB Cc1cc(-c2csc3nnc(-c4ccccc4)n23)ccc1F 5793068 VVLVDBFADRMPEL-UHFFFAOYSA-N 309.369 4.572 0 40 DJAB CCCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 5864645 ZLIZAMIUBSIGFR-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB O=C(NCCc1ccc(Cl)cc1)Nc1cccc2ccccc12 6864962 XIOKCPDEKLZXAN-UHFFFAOYSA-N 324.811 4.857 0 40 DJAB Cc1ccccc1NC(=O)c1ccccc1Nc1ccccc1 6913023 KWIWWLCBUSQNRK-UHFFFAOYSA-N 302.377 4.991 0 40 DJAB Cc1cc(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)c(C)s1 8935856 YEVWORHNJJCTGO-UHFFFAOYSA-N 315.225 4.506 0 40 DJAB Cc1cccc(CN(Cc2cccnc2)Cc2cccs2)c1 13569695 OOPLKAGCGARVFV-UHFFFAOYSA-N 308.450 4.654 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccccc1 15652758 RSUPJSPNOFPHKD-LBPRGKRZSA-N 305.830 4.768 0 40 DJAB Cc1ccsc1C(=O)Nc1ccc(Cl)c2ncccc12 32909741 VDUMOMCLFUVLPF-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB O=C1S/C(=C\c2ccccc2)C(=O)N1c1ccc(Cl)cc1 39860647 DHGPXVICTMSJKA-UVTDQMKNSA-N 315.781 4.581 0 40 DJAB Clc1cc(-c2ccccc2)ccc1OCC[C@@H]1CCCCN1 42770755 FSSVMWUXZVNUBL-KRWDZBQOSA-N 315.844 4.918 0 40 DJAB CN(C(=O)c1cc2c(s1)CCC2)c1ccc(C(C)(C)C)cc1 65860724 TYILNPUIURFZQJ-UHFFFAOYSA-N 313.466 4.811 0 40 DJAB C[C@H](CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)C1CC1 70040774 SXBLAEJDSFMTSR-IERDGZPVSA-N 319.448 4.597 0 40 DJAB Cc1nnc([C@H](C)Nc2ccc(OCC3CCCCC3)cc2)o1 71902648 UJOSVOUPZKCHFP-ZDUSSCGKSA-N 315.417 4.510 0 40 DJAB Cc1ccc(NC(=O)Nc2cnc(C)c(Cl)c2C)c(C)c1 72264665 DHROAFOZNJVQOV-UHFFFAOYSA-N 303.793 4.613 0 40 DJAB CC(C)c1ccccc1[C@H](O)c1ccc(Br)cc1 95730336 RPBKBJTUFTUHQP-MRXNPFEDSA-N 305.215 4.654 0 40 DJAB CC1(C)CC2=Nc3ccccc3N[C@@H](c3cccnc3)C2=C(O)C1 100630809 XNTQYMXXSAXOGU-IBGZPJMESA-N 319.408 4.953 0 40 DJAB CCCC[C@H](CC)CNC(=O)C1(c2ccccc2)CCCC1 225118361 XSQRGUKHMBJHMP-KRWDZBQOSA-N 301.474 4.831 0 40 DJAB Brc1ccc2cccnc2c1OCc1ccccc1 225390492 AMSKGVOGBQGPOM-UHFFFAOYSA-N 314.182 4.576 0 40 DJAB O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1 390832508 ZUEBBJAKGODPED-UHFFFAOYSA-N 321.420 4.505 0 40 DJAB CCOc1ccc2oc(=O)c(-c3cccc(Cl)c3)c(C)c2c1 58101 IPRTUYRUMBORDJ-UHFFFAOYSA-N 314.768 4.821 0 40 DJAB biogenic O=C(Oc1ccc2ccc(O)cc2c1)c1cccc2ccccc12 365369 VJESBACRQSEWBK-UHFFFAOYSA-N 314.340 4.918 0 40 DJAB CCc1ccc(NC(=O)COc2ccc([C@@H](C)CC)cc2)cc1 588391 BKJBZFJETUDRBL-HNNXBMFYSA-N 311.425 4.780 0 40 DJAB CC(=O)N(Cc1ccccc1)c1nc(-c2ccc(C)cc2)cs1 932664 AYOZPFDXNAXSEN-UHFFFAOYSA-N 322.433 4.672 0 40 DJAB O=C1O[C@@H](c2ccccc2)C(c2ccccc2)=C1c1ccccc1 1595929 KIEOMRYTVQSFBX-NRFANRHFSA-N 312.368 4.896 0 40 DJAB O=C1OC(c2ccccc2)(c2ccccc2)C[C@H]1c1ccccc1 1714237 DIFMDGYBNNILHT-FQEVSTJZSA-N 314.384 4.661 0 40 DJAB CSc1ccccc1NC(=O)c1ccccc1C(F)(F)F 3428111 ZWFOETCAXOQELF-UHFFFAOYSA-N 311.328 4.680 0 40 DJAB C[C@H]1CCc2nc(Nc3nc4c(F)cccc4s3)sc2C1 4137666 TUFJCCSQIBOOBM-QMMMGPOBSA-N 319.430 4.760 0 40 DJAB COc1ccc(NC(=O)c2ccccc2SC)c2ccccc12 4517436 PTKHFMLBTDSCAG-UHFFFAOYSA-N 323.417 4.823 0 40 DJAB Cc1cccc(Oc2ccc3[nH]c(C(=O)N4CCCC4)cc3c2)c1 4704285 PXTSFHCYPHOIRJ-UHFFFAOYSA-N 320.392 4.505 0 40 DJAB Cc1cccc(OCC(=O)Nc2ccccc2C(C)(C)C)c1C 7264412 MXIKZMPZBBETFZ-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB Oc1nc2c(s1)[C@H](c1ccccc1)[C@@H]1[C@@H](S2)[C@H]2CC[C@@H]1C2 7991274 KPJXVODWPNPRQB-ITGHMWBKSA-N 315.463 4.501 0 40 DJAB C[C@@H](NC(=O)c1cc2cc(F)ccc2s1)c1ccc(F)cc1 9646986 FHUAMFVFVJYMAI-SNVBAGLBSA-N 317.360 4.671 0 40 DJAB Cc1ccc([C@H](NC(=O)Nc2ccccc2)c2cccs2)cc1 12988482 WPWIJFNEQLAYTF-SFHVURJKSA-N 322.433 4.968 0 40 DJAB Clc1ccccc1COc1cccc(CNC2CCCC2)c1 22074251 HSWUHCYFUJPXNF-UHFFFAOYSA-N 315.844 4.951 0 40 DJAB CC[C@@H](NC(=O)CCSc1ccccc1)c1ccc(C)cc1 22521811 NYZRWBBCLISDJG-GOSISDBHSA-N 313.466 4.745 0 40 DJAB Cc1cc(C)c2nc(-c3cc(N)c(Cl)cc3Cl)[nH]c2c1 70462794 KXHXNONUKIQZAZ-UHFFFAOYSA-N 306.196 4.736 0 40 DJAB C[C@@H](N[C@H](C)c1ccccc1Oc1ccccc1)c1cnccn1 95421569 PZOJFRRUKHULCW-HZPDHXFCSA-N 319.408 4.681 0 40 DJAB Cc1nc(C2=C(O)CN([C@@H](C)CCCC(C)C)C2=N)sc1C 102043830 GHGWIQHHJVYNSY-NSHDSACASA-N 321.490 4.537 0 40 DJAB Clc1ccc(Br)c(Br)c1Cl 117647089 CSOWEPYJECMZOB-UHFFFAOYSA-N 304.796 4.518 0 40 DJAB Clc1ccc(Cc2nc3ccc(-n4cccc4)cc3o2)cc1 216742665 RATHUMLMIBMGOT-UHFFFAOYSA-N 308.768 4.863 0 40 DJAB CCC(CC)c1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1 804750 FDMJSQBTTGTOLE-GFCCVEGCSA-N 317.458 4.574 0 40 DJAB COc1cc(Cl)c(C)cc1NC(=O)C[C@@H](C)c1ccccc1 2625366 DEOAQVFMDXLVNN-GFCCVEGCSA-N 317.816 4.789 0 40 DJAB Cc1ccc(Nc2nc(N3CCCCC3)c3ccccc3n2)cc1 2633442 MNJBRPROIHUEIK-UHFFFAOYSA-N 318.424 4.672 0 40 DJAB Cc1ccc(C)c(OCCC(=O)Nc2cccc3ccccc23)c1 2660571 BGAKRHXFODGLBC-UHFFFAOYSA-N 319.404 4.864 0 40 DJAB CC(=O)c1cc(C)cc(C(C)=O)c1OCc1ccc(Cl)cc1 3320551 WAKIVPKCUWXXDT-UHFFFAOYSA-N 316.784 4.633 0 40 DJAB CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCC2)cc1 3359533 ZQKRIABVLJCTAD-UHFFFAOYSA-N 308.425 4.972 0 40 DJAB Cc1ccc2nc(Nc3nc4c(Cl)cccc4s3)[nH]c2c1 3850514 CDBAKVQJCJTGDN-UHFFFAOYSA-N 314.801 4.878 0 40 DJAB CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12 4428454 YTYDBCHHXXGVEN-KUJXMBTLSA-N 316.485 4.515 0 40 DJAB biogenic,in-vitro COc1ccc2c(c1)[nH]c1c(/C=C\c3ccccc3)nccc12 4824351 GEBJRZUSAZLWAE-YFHOEESVSA-N 300.361 4.895 0 40 DJAB Cc1cccc(Nc2ccccc2C(=O)NCc2ccco2)c1C 5939791 MGOIUXYJYAIBBP-UHFFFAOYSA-N 320.392 4.570 0 40 DJAB O=C(C1CCCCC1)N1CCC[C@@H](c2cc3ccccc3cn2)C1 12188017 FXEVZLJXQNIWFE-LJQANCHMSA-N 322.452 4.521 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1cc(Cl)ccc1C 13937313 CKRXQCSEPSUWFY-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CC(C)=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)ccc1O 15115007 HORNIGLAKNPZGF-IBGZPJMESA-N 310.393 4.673 0 40 DJAB biogenic,in-vitro Cc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)N2C2CCCCC2)cc1 71619320 ABWDYIPGRJQNNT-ZOAFEQKISA-N 319.448 4.936 0 40 DJAB C[C@@H]1C[C@@H]1c1ccc(CN[C@H](c2ccccc2)c2ccccn2)o1 104696414 JMZMXPXOOCUCRF-FYINFDKHSA-N 318.420 4.677 0 40 DJAB O=C(CCc1ccccc1Cl)NCc1ccc2ccccc2c1 222805188 PVCCISMYZBCXMF-UHFFFAOYSA-N 323.823 4.742 0 40 DJAB CC(C)c1ccc(CCC(=O)NC[C@@H](C)c2ccccc2)cc1 224597128 ORQOQXLKJHMCOV-QGZVFWFLSA-N 309.453 4.663 0 40 DJAB C[C@H](Oc1cccc(Cl)c1)c1nc(-c2ccccc2)no1 2488672 QSMGJTRUTOVFLO-NSHDSACASA-N 300.745 4.530 0 40 DJAB O=C(O)c1sc2ccc3ccccc3c2c1Br 3160229 PUUPYJYIOOPNKT-UHFFFAOYSA-N 307.168 4.515 0 40 DJAB CC1=Nc2ccccc2N=C2C[C@H](c3ccccc3O)CC(O)=C12 4418001 ZJWQTQNPUXGXPN-ZDUSSCGKSA-N 318.376 4.960 0 40 DJAB C[C@@H]1CCC[C@@H](C)C1NC(=O)C(c1ccccc1)c1ccccc1 6183174 PMJSCGOQRBIVGA-IAGOWNOFSA-N 321.464 4.759 0 40 DJAB CCNCc1c(OCc2ccc(F)cc2)ccc2ccccc12 8227109 HJLILHZDXQLERK-UHFFFAOYSA-N 309.384 4.667 0 40 DJAB Cc1cccc(NC(=O)N[C@@H](c2ccccc2)c2cccs2)c1 12754318 AJCSHYPJHCXDAB-SFHVURJKSA-N 322.433 4.968 0 40 DJAB CCCNCc1cn(Cc2ccccc2Cl)c2ccccc12 28428100 QVQINFLVWPMDLM-UHFFFAOYSA-N 312.844 4.843 0 40 DJAB O=C(Nc1ccc2[nH]c3ccccc3c2c1)c1cccc(F)c1 44781676 ITUUIXIGMRSCEN-UHFFFAOYSA-N 304.324 4.713 0 40 DJAB CC(C)CN1CCCC[C@H]1c1ccc(OCc2ccccc2)nc1 72212042 BDVWXZQRPUYUMR-FQEVSTJZSA-N 324.468 4.844 0 40 DJAB Fc1ccc(Br)c(OCc2ccc(Cl)cc2)c1 89064196 OCNPOKAYODOAFD-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB C[C@H](N[C@H](c1ccc(Cl)cc1)[C@@H]1C[C@@H]1C)c1ccc(F)cn1 90114983 SXMUGGNSXGORAM-OCVORMKJSA-N 318.823 4.922 0 40 DJAB Cc1cc([C@@H](C)N[C@H](C)c2cn(C(C)(C)C)nc2C)c(C)o1 96476774 UDNYGCOPTSABCS-CHWSQXEVSA-N 303.450 4.568 0 40 DJAB Cc1cccc([C@H]2N[C@H](c3cccc(C)c3)[C@H](C)C(=O)[C@H]2C)c1 101790418 AHESAKCLGLIIOI-FVCZOJIISA-N 307.437 4.530 0 40 DJAB COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@H]12 104390746 ILVARFYPEVEZSJ-WRTQPQOASA-N 312.453 4.757 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)CCc2cccc3ccccc23)cc1 222675303 BGPJXPZJVZMMPX-QGZVFWFLSA-N 317.432 4.958 0 40 DJAB C[C@H](CNC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccccc1 223384272 XGSAUQQYEAPAKX-OKACTXMXSA-N 321.464 4.917 0 40 DJAB CC[C@@H](NC(=O)c1ccc(OC)c(C)c1)c1ccc(C)cc1C 225612591 MUBDLNZFULYAOV-GOSISDBHSA-N 311.425 4.502 0 40 DJAB CCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1 245172 CNBDLWUHZPPYIC-UHFFFAOYSA-N 323.392 4.626 0 40 DJAB CC(C)COP(=O)(Nc1ccc(Cl)cn1)OCC(C)C 2315551 MBSWEAMGIPYQSH-UHFFFAOYSA-N 320.757 4.600 0 40 DJAB C[C@@H](Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccccc1 3428981 VUKOPIGOZQNQOY-GFCCVEGCSA-N 324.405 4.712 0 40 DJAB CCCCNCc1cc(Cl)ccc1OCc1ccc(F)cc1 7261659 ZPCAPJGAUOLLLQ-UHFFFAOYSA-N 321.823 4.948 0 40 DJAB CCC[C@H](O)c1nc2ccccc2n1Cc1ccccc1Cl 12062241 FKCWQFGRRUSUJT-KRWDZBQOSA-N 314.816 4.572 0 40 DJAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccc(F)cc1 15648944 JREUGBIPUUEPHI-SECBINFHSA-N 312.171 4.624 0 40 DJAB O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2)cc1 18172495 XSHIWFQVRBYDTF-UHFFFAOYSA-N 315.804 4.584 0 40 DJAB Cc1cc(-c2ccccc2)n2ncc(-c3ccc(F)cc3)c2n1 22607316 ZBVIIPMOIBZXJG-UHFFFAOYSA-N 303.340 4.511 0 40 DJAB C[C@H](c1nc(C(C)(C)C)no1)N(C)Cc1ccc2ccccc2c1 23903909 OQTXXBNURLMDGO-CQSZACIVSA-N 323.440 4.713 0 40 DJAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccsc1 37136418 IVGNMORAYWQHMM-UHFFFAOYSA-N 320.373 4.809 0 40 DJAB CC(C)n1ncc2c1N=C(O)C[C@@H]2c1c(Cl)cccc1Cl 71280280 PHBQBPAWOMCRSW-VIFPVBQESA-N 324.211 4.894 0 40 DJAB O=C(OCc1ccccc1)N1CCCC[C@H]1c1ccsc1 72221705 JECHQGWXYLFROY-INIZCTEOSA-N 301.411 4.612 0 40 DJAB CCc1cc(N)cc2nc(-c3cccc(Cl)c3Cl)oc12 73642600 LKGJEULRCPLHQK-UHFFFAOYSA-N 307.180 4.946 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=S)Nc2ccc(Cl)cc2)C1 100984441 JKNGTNSPXUZZEM-WMLDXEAASA-N 322.905 4.937 0 40 DJAB O=C(CCCCBr)c1ccc(Cl)c(Cl)c1 382686078 FQHYLJPSWROSOF-UHFFFAOYSA-N 310.018 4.741 0 40 DJAB CC(C)C(=O)N(c1ccccc1)[C@H]1C[C@@H](C)Nc2ccccc21 332750 KLNRFEANOBVSAV-BEFAXECRSA-N 308.425 4.621 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2ccccc2Cl)c(C)c1 1913971 FTGUSIWDLCJYTP-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB c1cnc2c(SCc3ccc(-c4nnco4)cc3)cccc2c1 3256235 IJKHJBCSUSVXRK-UHFFFAOYSA-N 319.389 4.577 0 40 DJAB Cc1nc(SCc2c(C)noc2C)c2c(C)c(C)sc2n1 3353445 NCWLOEZPJCOMGA-UHFFFAOYSA-N 319.455 4.514 0 40 DJAB C[C@H](CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C)CC(=O)O 3846931 KHCCSRVJJDOANA-KMJHBWPFSA-N 324.505 4.871 0 40 DJAB CCc1ccc2occ(CC(=O)Nc3ccc(Cl)cc3)c2c1 6809749 SSFZRMXFNKGUPY-UHFFFAOYSA-N 313.784 4.830 0 40 DJAB O=C(Cc1c(Cl)cccc1Cl)O[C@@H]1CCc2ccccc21 7002629 JWGBXZIOFPVFFJ-MRXNPFEDSA-N 321.203 4.767 0 40 DJAB O=C(Nc1ccc2ncsc2c1)c1ccc2ccccc2c1 10217295 MMFVYRPOQVDMOT-UHFFFAOYSA-N 304.374 4.702 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@H]1SCc1ccccc1 20130869 ZPRTUECWEATOEC-LJQANCHMSA-N 311.450 4.875 0 40 DJAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)o3)ccc21 20496270 SEIXZXMXRQOQRA-UHFFFAOYSA-N 318.376 4.968 0 40 DJAB Cc1c(Cl)c(CSc2ccccn2)nc2ccccc12 21192155 MBUSOZQCSRTFKR-UHFFFAOYSA-N 300.814 4.884 0 40 DJAB C[C@@H](NC(=O)[C@H]1CCCc2ccccc21)c1cccc(Cl)c1 40058253 AQESSQZYXOTCLR-ACJLOTCBSA-N 313.828 4.637 0 40 DJAB CC(C)(c1ccccc1)c1ccc(OCC[C@H]2CCCNC2)cc1 42773140 ZQPHSNSNUCMIRV-GOSISDBHSA-N 323.480 4.781 0 40 DJAB in-vitro O=C(Nc1ccccc1Cl)N[C@@H]1CCC[C@H](C(F)(F)F)C1 43146967 UFLYLLDNEBKEBP-VHSXEESVSA-N 320.742 4.583 0 40 DJAB CC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 45952171 GKWVJHHIDKWNKZ-FITZOCOBSA-N 316.485 4.659 0 40 DJAB CCCN(Cc1nc2ccccc2o1)[C@@H]1CCc2ccccc2C1 84755252 UFDHMEJJSVYAIN-GOSISDBHSA-N 320.436 4.597 0 40 DJAB Cc1ccc(NC(=S)NCc2ccc3ccccc3c2)cc1 222822377 KRYSMAASYHOTSF-UHFFFAOYSA-N 306.434 4.635 0 40 DJAB Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 222908454 XYFFMUSHOTZYCO-WKOYGUFESA-N 319.448 4.764 0 40 DJAB Cc1ccc(Oc2ccc(NC(=S)NC(C)(C)C)cc2)cc1 408588807 ZCJWHAQWSGVQQJ-UHFFFAOYSA-N 314.454 4.872 0 40 DJAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1cccc2ccccc12 409176856 ZLJFITLXIZMOKA-RHSMWYFYSA-N 313.466 4.627 0 40 DJAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 3449465 JXJQTVSYJBRNQD-VIFPVBQESA-N 312.171 4.624 0 40 DJAB O[C@@]1(c2ccccc2)c2ccccc2Oc2cc(Cl)ccc21 4768994 XRQCZKXUSIMNNE-IBGZPJMESA-N 308.764 4.730 0 40 DJAB CCCCCCNCc1ccc(OCc2cccs2)cc1 7261041 BKXQISCHXPYDAN-UHFFFAOYSA-N 303.471 4.997 0 40 DJAB O=C1CCCN1c1cccc(-c2csc(-c3ccccc3)n2)c1 8270339 OMTOSNSUWZWMRC-UHFFFAOYSA-N 320.417 4.604 0 40 DJAB COc1cccc2cc(C(=O)Nc3ccc4sccc4c3)oc12 8960499 URVDHDCPEUDPQI-UHFFFAOYSA-N 323.373 4.908 0 40 DJAB CCN(CC)C(=O)C[C@]1(CCC(C)C)CCO[C@@H](C(C)C)C1 8992524 GTTBQRNGTQUNST-IEBWSBKVSA-N 311.510 4.503 0 40 DJAB Brc1cc(/C=C/c2nc3ccccc3o2)cs1 12984450 AVEPNSREQDQGSY-AATRIKPKSA-N 306.184 4.822 0 40 DJAB Cc1ccc(CNC(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1 13024144 GYCDELFPMXNDGD-INIZCTEOSA-N 318.420 4.709 0 40 DJAB C[C@@H](CCc1ccccc1)NC(=S)Nc1ccccc1Cl 13820263 CZQYWLZLEJTPNO-ZDUSSCGKSA-N 318.873 4.648 0 40 DJAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccc(F)cc1 15648946 JREUGBIPUUEPHI-VIFPVBQESA-N 312.171 4.624 0 40 DJAB c1ccc(C2=N[C@H](c3cccs3)N[C@H]2c2ccccc2)cc1 16478121 QLWSFZWQNFVVEC-PKOBYXMFSA-N 304.418 4.581 0 40 DJAB C[C@H]1CSC(S[C@H](C)c2ccc(OC(F)F)cc2)=N1 89523432 NXDIYTKYIHESHN-DTWKUNHWSA-N 303.399 4.574 0 40 DJAB CN(Cc1ccccc1)c1ccc(Br)cc1Cl 95915864 IHZQUYJTZKXAJI-UHFFFAOYSA-N 310.622 4.739 0 40 DJAB Cc1[nH]c2ccc(SC(F)(F)F)cc2c(=O)c1C(C)C 685938007 QKKOMULREFUVFZ-UHFFFAOYSA-N 301.333 4.572 0 40 DJAB COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1 243255 HRXHWRKMVHUJAD-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB Clc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 352688 PQGZRVKFTLMDAG-UHFFFAOYSA-N 323.827 4.941 0 40 DJAB CC1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccco3)=NN12 385944 QLJDMVFEDYQXNV-GBXVCHKXSA-N 322.408 4.730 0 40 DJAB Cc1ccc2nc(-c3ccc(N)c(Br)c3)sc2c1 1648114 WCISMKQERHOLSW-UHFFFAOYSA-N 319.227 4.616 0 40 DJAB CSc1ccc(CCC(=O)c2cc(F)c(F)c(F)c2)cc1 2516687 NNTRQGBJPFDAAB-UHFFFAOYSA-N 310.340 4.641 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)c1cc(F)c(F)cc1Cl 3236003 CEESBRUJGNSOSV-UHFFFAOYSA-N 303.780 4.563 0 40 DJAB O=C(C1c2ccccc2Oc2ccccc21)N1CCCCCCC1 3330057 OPNBCUUFKNPLAY-UHFFFAOYSA-N 321.420 4.717 0 40 DJAB COc1ccc(-c2csc(-c3ccc(C)cc3)n2)c(OC)c1 3435872 YWPIHBIPCLTARK-UHFFFAOYSA-N 311.406 4.803 0 40 DJAB C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)c1ccccc1Cl 6178875 SAVWNGQIUQFXJP-LLVKDONJSA-N 315.829 4.978 0 40 DJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(Cl)cc1Cl 6229546 HFLIFQNGTLMIKJ-INIZCTEOSA-N 320.219 4.801 0 40 DJAB Cc1ccc(NC(=O)c2ccccc2OC(F)F)c(Cl)c1 6272258 KHKIWJHGZBMNPJ-UHFFFAOYSA-N 311.715 4.502 0 40 DJAB Cc1cc2oc(=O)cc(C)c2cc1Oc1nc2ccccc2s1 6796969 QWFYGQJQWKZVLH-UHFFFAOYSA-N 323.373 4.812 0 40 DJAB Cc1ccc(-c2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 6847945 RVMXPPAPFISWNN-UHFFFAOYSA-N 309.390 4.557 0 40 DJAB Cc1ccc(C)c(NC(=S)N[C@H]2CCCc3ccccc32)c1 7529509 RIZPATVPCSLKLJ-KRWDZBQOSA-N 310.466 4.667 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)CCSCc1ccccc1 7685273 WJRYOXIBCNEZOS-UHFFFAOYSA-N 319.857 4.910 0 40 DJAB Cc1ccc(C(=O)CN(C2=NCCCC2)c2ccccc2C)cc1 8411457 AYQHGEVWAJCBPA-UHFFFAOYSA-N 320.436 4.575 0 40 DJAB O=C(O)/C=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 11828368 NGTVZGVCDADUBF-YWEYNIOJSA-N 323.175 4.670 0 40 DJAB CCOC(=O)Nc1ccc(/C=C/c2ccnc3ccccc23)cc1 13214925 NRWCTHPLBDZPCS-JXMROGBWSA-N 318.376 4.974 0 40 DJAB Cc1cc(-c2ccccc2)nn1-c1c(Cl)cncc1Cl 13237618 UIHOOUMDZMZLLV-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB Cc1cc(-c2ccccc2)cc([C@@H]2CCCN2C(=O)CC(C)C)n1 19690768 AJMQIIURHYISTP-FQEVSTJZSA-N 322.452 4.767 0 40 DJAB C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)N(Cc2ccccc2)C2CC2)o1 31087247 VULXMQLMKLSIHU-INFUSRGGSA-N 321.420 4.607 0 40 DJAB CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC 38881646 AXDNONFPXLVMOY-HBKWROQRSA-N 306.446 4.618 0 40 DJAB biogenic,in-vitro Nc1cc(Cl)c(Oc2cccc(C(F)(F)F)n2)c(Cl)c1 44676207 CWQXGJBKVFMXOD-UHFFFAOYSA-N 323.101 4.782 0 40 DJAB Cc1cc([C@@H](C)N[C@@H](CCCO)c2ccccc2)c(C)s1 95423048 YECHCDNQWMDJJP-KDOFPFPSSA-N 303.471 4.529 0 40 DJAB O=C(c1cc(F)c(F)c(F)c1)c1c(Cl)cccc1Cl 95917364 DXXDMHUEXXDYET-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)c2ccccc2OC(C)C)c1 219738167 YVDUKKHKLIBALB-MRXNPFEDSA-N 311.425 4.582 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@H](C)Sc1ccc(C)cc1 223438430 QXXUGFJMQRHCBE-JKSUJKDBSA-N 307.503 4.808 0 40 DJAB Cc1ccc(C(=O)CSc2nc3ccccc3cc2C)cc1 412449 UBCJQKCRVGGKLV-UHFFFAOYSA-N 307.418 4.827 0 40 DJAB c1ccc(CN(CCNc2ccccc2)c2ccccc2)cc1 1740855 KNZUCHPMUQIXHS-UHFFFAOYSA-N 302.421 4.805 0 40 DJAB Cc1ccc(NC(=O)CSc2c(C)[nH]c3ccccc23)c(C)c1 2718328 XJOQZSLYQRHLHB-UHFFFAOYSA-N 324.449 4.824 0 40 DJAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1CCCCC1 3343577 UPJUVINMZFXHQB-UHFFFAOYSA-N 320.845 4.982 0 40 DJAB Cc1ccccc1Nc1c(-c2ccccc2O)nc2sccn12 4734343 HMGNQSPSDRGNKH-UHFFFAOYSA-N 321.405 4.820 0 40 DJAB aggregator Cc1cc(C)cc(OC(=O)/C=C/c2nc3ccccc3s2)c1 7781295 AZXWIZMNUBUPRL-BQYQJAHWSA-N 309.390 4.532 0 40 DJAB Cc1cc(O[C@H](C)c2nnc(-c3ccccc3)o2)ccc1Cl 9740280 KAJHPXWPJIMTIZ-GFCCVEGCSA-N 314.772 4.838 0 40 DJAB COc1ccccc1Nc1cc(-c2cccc(C)c2)nc(C)n1 11907648 LSQWFVRPYLOHHR-UHFFFAOYSA-N 305.381 4.513 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccc(F)cc2Cl)c1 13021838 RPUOOSWRTXDPJQ-GFCCVEGCSA-N 321.779 4.502 0 40 DJAB CC(C)(C)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 15324313 IUPXDXVJLZTCLC-UHFFFAOYSA-N 308.834 4.838 0 40 DJAB CSc1nnc(COc2ccc(-c3ccccc3)cc2)s1 58024915 APVBVZDREALSHL-UHFFFAOYSA-N 314.435 4.506 0 40 DJAB CC1CCN(C(=O)c2cc(Cl)c(Cl)c(Cl)c2)CC1 59842921 SEHAVFLZMMDIAN-UHFFFAOYSA-N 306.620 4.519 0 40 DJAB O=C(CCSCCCc1ccccc1)Nc1ccccc1F 65591336 XLQJNYPWMOSBBW-UHFFFAOYSA-N 317.429 4.520 0 40 DJAB CC(C)Sc1ccc([C@H]2CCCN2Cc2ccccc2)cn1 72217471 WEAUYCUZRXCSCP-GOSISDBHSA-N 312.482 4.919 0 40 DJAB Cc1cccc2sc(NC(=O)c3ccc(-c4ccco4)o3)nc12 72259979 ZSJAWQIIUMNYTB-UHFFFAOYSA-N 324.361 4.710 0 40 DJAB CCOC(=O)c1ccc2cc(-c3ccc(OC)cc3)ccc2c1 203527680 HCJPRJWUVWARAV-UHFFFAOYSA-N 306.361 4.692 0 40 DJAB Clc1ccc2nc(Nc3nc4ccccc4s3)[nH]c2c1 239563029 QBAAYNDRFUVSLK-UHFFFAOYSA-N 300.774 4.570 0 40 DJAB CC[C@H](C(=O)N[C@H](C)Cc1cc2ccccc2o1)c1ccccc1 244975296 IKHFDMAPLFHOAD-BEFAXECRSA-N 321.420 4.674 0 40 DJAB CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 245240782 SPKGPDRGORWGNP-XJKGWNRQSA-N 318.501 4.739 0 40 DJAB Oc1nc(-c2ccc(-c3ccc(Cl)cc3)o2)nc2ccccc12 253536046 FKXUCCGIXHEZQD-UHFFFAOYSA-N 322.751 4.916 0 40 DJAB O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC1 685936035 AWCNUUJIXAQMQV-UHFFFAOYSA-N 310.237 4.636 0 40 DJAB Cc1ccc([C@@H](CCNCc2ccccc2)c2ccco2)cc1 2117751 BNFUTHPXMJPOOH-HXUWFJFHSA-N 305.421 4.900 0 40 DJAB Fc1ccc([C@H](CCNCc2cccs2)c2ccco2)cc1 2436487 OTEYWWXSVWLODG-KRWDZBQOSA-N 315.413 4.792 0 40 DJAB CCCSc1nc2ccccc2c(=O)n1-c1c(C)cccc1C 6510788 YXLHMUDJKHUZED-UHFFFAOYSA-N 324.449 4.505 0 40 DJAB C[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)c1ccc(F)cc1 6974665 HOMOAPBJPGLDSX-CQSZACIVSA-N 324.399 4.507 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(C)C)cc1C 8050077 BWQUZMUHFFUJBG-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB Fc1ccccc1N1N=C(c2cccs2)C[C@@H]1c1ccco1 8694689 JGVWLONXQIHNNY-OAHLLOKOSA-N 312.369 4.836 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1Cl 17515686 WEIZDNPHHKHLKW-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)c2nc3cc(Cl)ccc3[nH]2)c1 41146124 ZXULSWMNWLAWPB-LBPRGKRZSA-N 300.789 4.973 0 40 DJAB Cc1ccc(-c2nc3nc(-c4ccccc4)nc(Cl)c3o2)cc1 41154756 KMLPJLWCIFIOSJ-UHFFFAOYSA-N 321.767 4.914 0 40 DJAB Cc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1 67321913 VAOGXVVYAMJWMH-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB Clc1ccc(-c2cc(Cl)nc(-c3cccnc3)n2)cc1 78401318 ARUYBNGBRASERT-UHFFFAOYSA-N 302.164 4.512 0 40 DJAB CCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 104374296 XXXJLUSTWWADPN-PFAUGDHASA-N 314.469 4.692 0 40 DJAB CCCO[C@](C)(CCC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1 225737600 PTPXTMWQYDDDBZ-HNAYVOBHSA-N 321.461 4.788 0 40 DJAB COc1cccc(OC(F)(F)C(F)(F)c2ccc(F)cc2)c1 1083810996 KLNLBRJHLAFKMJ-UHFFFAOYSA-N 318.241 4.598 0 40 DJAB O=C(NCc1ccc(Cl)cc1Cl)c1cc2ccccc2o1 3603082 LDMSZJAKPWDVBW-UHFFFAOYSA-N 320.175 4.670 0 40 DJAB C/C(=C\CO)CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C 5823274 LEOHDQKUMQKLMP-FECRCKMQSA-N 308.506 4.699 0 40 DJAB biogenic,in-vitro COc1cccc(/C=C/c2ccc3cc(C)ccc3n2)c1OC 7586280 ZNIHOUMXQNDIKR-CSKARUKUSA-N 305.377 4.731 0 40 DJAB O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)C1CCC1 7596256 JTGORQQODXLTIL-UHFFFAOYSA-N 322.433 4.626 0 40 DJAB CSc1cccc(NC(=S)Nc2ccc(C)cc2C)c1 16212242 QWMFDVVROUXVTH-UHFFFAOYSA-N 302.468 4.834 0 40 DJAB COc1cc2c(cc1NC(=O)c1occc1C)oc1ccccc12 16960465 MTZIVDVOVXSNLR-UHFFFAOYSA-N 321.332 4.748 0 40 DJAB C[C@@H](NC(=S)Nc1ccccc1)c1ccc2c(c1)CCCC2 18161802 FIFXFNNQXMUTLO-CQSZACIVSA-N 310.466 4.613 0 40 DJAB Cc1ccc(C)c(-c2csc(NC(=O)C[C@@H]3C=CCC3)n2)c1 20016684 MLIVHWZIIWLVAZ-CQSZACIVSA-N 312.438 4.722 0 40 DJAB O=C(N[C@@H](Cc1ccccc1)c1ccccc1)C1CCCCC1 22656037 SALBRTHUPRORFB-FQEVSTJZSA-N 307.437 4.667 0 40 DJAB Cc1c(Cl)cccc1NC(=O)CSCc1ccccc1F 23410823 AANURVKNNWVMCR-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB Cc1ccc(NCC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1 26442327 CFYKRWGGJJCLON-UHFFFAOYSA-N 308.208 4.905 0 40 DJAB CCCCCc1ccc(C(=O)c2ccccc2OC(C)=O)cc1 43209777 VJQNJMZWXSTUPF-UHFFFAOYSA-N 310.393 4.576 0 40 DJAB O=[S@@](Cc1ccc(Cl)cc1)Cc1ccc(F)cc1Cl 65551303 HAODTOIUVZPZBW-LJQANCHMSA-N 317.212 4.581 0 40 DJAB CCc1ccc2oc(-c3ccccc3Br)nc2c1 73639085 GUIIHTVDIIONKB-UHFFFAOYSA-N 302.171 4.820 0 40 DJAB Fc1ccc(COc2ccccc2Br)cc1Cl 96314525 PZFXTFSLEZVRGW-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CC(C)c1ccccc1O[C@H](Cc1ccc(Cl)cc1)C(=O)O 225061272 CUGKQYNTRWUICS-QGZVFWFLSA-N 318.800 4.538 0 40 DJAB Cc1cc(-c2nc(-c3ccc(Cl)cc3Cl)no2)ccc1N 225171434 XUUINEGSCRSJEB-UHFFFAOYSA-N 320.179 4.601 0 40 DJAB CCC1(CC)C[C@H](NC(=O)c2cccs2)c2ccccc2O1 225775964 VIUYQSYMWXAANN-AWEZNQCLSA-N 315.438 4.561 0 40 DJAB COc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1O 409111353 ILGSIJICFSNDBC-UHFFFAOYSA-N 312.196 4.628 0 40 DJAB O=C(NCc1ccc(-c2cccs2)o1)c1cc2ccccc2o1 575609222 SHFFALCYPNHMHS-UHFFFAOYSA-N 323.373 4.684 0 40 DJAB Cc1ccc2nc(-c3ccc(F)cc3)c(NC3CCCC3)n2c1 412110 YDBWFCZQHHDGSO-UHFFFAOYSA-N 309.388 4.803 0 40 DJAB CC(C)=CCOc1ccc2c(=O)c(-c3ccccc3)coc2c1 488797 ZCISSROMIKZIAC-UHFFFAOYSA-N 306.361 4.805 0 40 DJAB biogenic Cc1ccc(Nc2ncc(-c3nc4ccccc4o3)cn2)cc1C 3030994 WWBURMVKOGEIDZ-UHFFFAOYSA-N 316.364 4.645 0 40 DJAB Clc1cccc(-c2ccc(CNCc3cccs3)o2)c1 7524824 IAEMZMUEFYAKCY-UHFFFAOYSA-N 303.814 4.951 0 40 DJAB Cc1c(Cl)cccc1NC(=S)NCCCc1ccccc1 7572318 YWZCUFFLFZQUNA-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB O=C(Nc1ccc(Br)cc1Cl)C1CCCCC1 7748348 JKRPBYCWGZCXKM-UHFFFAOYSA-N 316.626 4.621 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2ccc(F)c(Cl)c2)c1 13840265 RNAXXXYEXFKKIO-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCN(Cc1ccccc1)C[C@@H](O)c1ccc(Cl)c(Cl)c1 31628041 ZIIWILKHOWBKRY-QGZVFWFLSA-N 324.251 4.549 0 40 DJAB Brc1cccc(OCc2cc3ccccc3s2)n1 96190819 XWRXGNXIKCAILX-UHFFFAOYSA-N 320.211 4.638 0 40 DJAB C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@H]1C[C@H]2CC[C@H]1C2 102188144 GJTSMBOIQBLEQY-DZHLUBAWSA-N 312.240 4.548 0 40 DJAB CCC[C@H](C(=O)O)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C 223217241 JYWZGXMZCSXWQQ-GOEBONIOSA-N 303.446 4.649 0 40 DJAB Cc1cc(C)c(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1C 224980870 HRIFSVATTTWCOE-UHFFFAOYSA-N 322.452 4.854 0 40 DJAB CCc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 226293916 JFEONSDZSQLDRI-UHFFFAOYSA-N 313.225 4.753 0 40 DJAB CCOc1ccc2c(c1)c(C(C)=O)c(C)n2CCc1ccccc1 90187 URAVNJQHLIJNSU-UHFFFAOYSA-N 321.420 4.794 0 40 DJAB Cc1cccc(Oc2nc(C)nc3sc4c(c23)CCCC4)c1 125867 FXFCQTNSXHYFAS-UHFFFAOYSA-N 310.422 4.979 0 40 DJAB CCCCn1c(-c2ccc(C)cc2)nc2nc3ccccc3nc21 2428532 LCTJSFCQVNGWQD-UHFFFAOYSA-N 316.408 4.755 0 40 DJAB CCCCn1c(SCC(=O)c2ccccc2)nc2ccccc21 3014469 BWGQAARIFMBTPA-UHFFFAOYSA-N 324.449 4.811 0 40 DJAB COc1ccc2nc(Nc3nc(C(C)(C)C)cs3)sc2c1 4137733 BRKJIVPNWAMEOK-UHFFFAOYSA-N 319.455 4.803 0 40 DJAB COc1ccc([C@H](c2ccccc2)c2ccc(C)o2)cc1OC 4370082 YKVUTPBYMRTZRR-FQEVSTJZSA-N 308.377 4.785 0 40 DJAB CC(C)(C)C(=O)NCc1ccc(-c2nc3ccccc3s2)cc1 4705252 UKGITKVNUZNNDM-UHFFFAOYSA-N 324.449 4.626 0 40 DJAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 5273694 ORNBQBCIOKFOEO-UOZQCWKMSA-N 316.485 4.515 0 40 DJAB Cc1cc(C)cc(OCC(=O)Nc2cc(Cl)ccc2Cl)c1 5724862 SYPCONKRDRDMIO-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CCCC(=O)NCc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 10120355 NLPCOAXPENIEAA-UHFFFAOYSA-N 322.408 4.528 0 40 DJAB CC(C)Oc1cccc(NC(=O)/C=C/c2ccccc2Cl)c1 14796263 XAWOQOWBUQCVBK-ZHACJKMWSA-N 315.800 4.779 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2Cl)c(C)c1 16221517 SVGPMZFZQNPDAW-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB S=C(Nc1ccc(Cl)c(Cl)c1)N1CCCCCCC1 16385510 WOOHSBPJZQEQBN-UHFFFAOYSA-N 317.285 4.956 0 40 DJAB CSc1ccc(CN(C)C(=O)Nc2cccc(C)c2C)cc1 40095346 LHMWALKTFYFSPI-UHFFFAOYSA-N 314.454 4.689 0 40 DJAB O=Cc1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1Cl 44601992 VTMRUCPYIZOTGK-UHFFFAOYSA-N 317.175 4.659 0 40 DJAB Cc1cccc(Nc2nc(-c3ccccc3Cl)cs2)n1 67321832 PMSQUINBTQKPSP-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB COc1cccc(F)c1C(=O)c1ccc(-c2ccccc2)cc1 95916026 YCCBDLHXSDPCPG-UHFFFAOYSA-N 306.336 4.732 0 40 DJAB CCc1ccc(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)cc1 113951736 XPFIWFUEGLTKPH-LJQANCHMSA-N 311.425 4.662 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1cc(C)ccc1C 113969906 VILWZKFMQGXGQT-GOSISDBHSA-N 311.425 4.716 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2ccc(F)cc2C(C)=CC1(C)C 223225962 WCANEHPXGCZTKU-KRWDZBQOSA-N 319.420 4.559 0 40 DJAB Cc1ccc(C)c(C(=O)N[C@@H]2CC(C)(C)Oc3ccc(C)cc32)c1 224925458 ZYWOXXXZAWAIHI-GOSISDBHSA-N 323.436 4.644 0 40 DJAB Clc1cccc(CSc2nnc(-c3ccccn3)s2)c1 569026847 GGVLQOKDRLPCGM-UHFFFAOYSA-N 319.842 4.546 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1C 150331 VFZAETYLRFVHAZ-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(Cl)c1 304481 FCVJMVKBADHUSC-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB CCOc1ccc2nc(NC(=O)CCC3CCCC3)sc2c1 364473 NFAYKADVKDUGBW-UHFFFAOYSA-N 318.442 4.604 0 40 DJAB O=C(Nc1ccccc1)c1ccc(COc2ccccc2)cc1 482493 HJNNBFAGLNOKER-UHFFFAOYSA-N 303.361 4.518 0 40 DJAB Nc1c(Cl)c(Cl)c(Br)c(Cl)c1Cl 1734476 CXRJCIAJSARIBR-UHFFFAOYSA-N 309.805 4.645 0 40 DJAB CSc1ccccc1C(=O)Nc1c(C)cc(C)cc1Cl 2653164 CISOWORAQAQLMV-UHFFFAOYSA-N 305.830 4.931 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2[nH]1 4645190 VKJRHFLJHUNILF-UHFFFAOYSA-N 321.167 4.514 0 40 DJAB O=C(O)c1cccc(-c2ccc(-c3nc4ccccc4s3)o2)c1 4739727 CIMIAHKBTTVCIY-UHFFFAOYSA-N 321.357 4.922 0 40 DJAB CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 5447545 MSWJSDLNPCSSNW-MISYRCLQSA-N 314.425 4.545 0 40 DJAB biogenic,in-vitro CCOc1ccc(NC(=O)Cc2coc3cc(CC)ccc23)cc1 7007539 KDTSKOXWUYVMDM-UHFFFAOYSA-N 323.392 4.575 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C)c(C)c1 8480934 XJHSMMVKSIWOTG-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB CCc1ccc(NC(=O)[C@@H](CC)Oc2ccc(Cl)cc2)cc1 8495760 IIMKAMPIZDPKEX-QGZVFWFLSA-N 317.816 4.699 0 40 DJAB CCCCCCC(=O)Nc1ccccc1S[C@@H](CC)C(=O)O 8732936 JISFTTVUMWTYJO-AWEZNQCLSA-N 323.458 4.551 0 40 DJAB Cc1ccc(N(C(=O)Nc2ccccc2C)C2=NCCC2)cc1C 10166038 LDJPCVNYNXDTCP-UHFFFAOYSA-N 321.424 4.843 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(C)c(C)c1 20485246 FDCBNCYFHLTQOL-GOSISDBHSA-N 311.425 4.716 0 40 DJAB COc1ccc(F)cc1-c1csc(Nc2ccccc2F)n1 25058745 QZPKCCIBSKYSFK-UHFFFAOYSA-N 318.348 4.841 0 40 DJAB Cc1ccc(NC(=O)Nc2cc(C)nn2C2CCCC2)c(C)c1 28305837 MDBFGBFOGDUWSJ-UHFFFAOYSA-N 312.417 4.567 0 40 DJAB Cc1ccc([C@H]2CCCN2C(=O)c2ccc3ccccc3n2)cc1 32754087 COEBMWZDWVXQRG-HXUWFJFHSA-N 316.404 4.521 0 40 DJAB CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc3nc(C)sc3c2)C1(C)C 32843311 PBNYLRCNQQWCEE-CZUORRHYSA-N 314.454 4.782 0 40 DJAB Cc1cc([C@@H]2CCCN2C(=O)Nc2cccc3ccccc23)on1 32937727 UGSZAYCFUDTIBK-KRWDZBQOSA-N 321.380 4.505 0 40 DJAB Cc1cc(Br)c2oc(-c3ccc(F)cc3)nc2c1 40542295 CAHOCEAPIBYADF-UHFFFAOYSA-N 306.134 4.705 0 40 DJAB O=C(c1ccc2c(c1)CCCC2)N1CCC[C@H]1c1ccsc1 48236056 IELQUZRZDKASHV-SFHVURJKSA-N 311.450 4.604 0 40 DJAB Fc1cccc(Cl)c1CSc1nncc2ccccc12 48367044 YJALGBOTYNRFCA-UHFFFAOYSA-N 304.777 4.715 0 40 DJAB CCCNc1nnc(S[C@H]2CCCc3ccccc32)s1 48482738 XGFKVGZRRPVBNM-ZDUSSCGKSA-N 305.472 4.530 0 40 DJAB C[C@@H](Nc1ccc(NC(=O)c2ccoc2)cc1)c1ccccc1 50005529 YCOUIPHBMBLBSR-CQSZACIVSA-N 306.365 4.705 0 40 DJAB Cc1ccc2nc(Nc3nc4c(C)cc(N)cc4s3)oc2c1C 57352674 VDFOUUSSKSNFRE-UHFFFAOYSA-N 324.409 4.689 0 40 DJAB COc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1 67192477 LFZVBZPVJMGBPO-UHFFFAOYSA-N 300.358 4.701 0 40 DJAB CC(C)c1ccc(CCC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 102440462 NPMXTMBNFFXVEW-ZSXHRAQDSA-N 313.485 4.684 0 40 DJAB COc1cc(Cl)c2[nH]c(-c3ccc(OC)c(Cl)c3)nc2c1 216916634 JBXMRIFRWPKUOR-UHFFFAOYSA-N 323.179 4.554 0 40 DJAB Cc1ccc(C)c(C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)c1 223625641 CDZDIISQNBQBBA-KRWDZBQOSA-N 309.453 4.790 0 40 DJAB COC(=O)c1cc(Cl)ccc1C(=O)C[C@H](C)CC(C)(C)C 575361703 HPXXARXKLBMRFK-NSHDSACASA-N 310.821 4.772 0 40 DJAB Cc1c(-c2ccccc2)c(=O)oc2ccc(Br)cc12 57971 PYAQFABYITYCQM-UHFFFAOYSA-N 315.166 4.531 0 40 DJAB biogenic O=C(Nc1ccc(F)c(F)c1)C1(c2ccc(F)cc2)CCCC1 3236243 YUYHXUKJSZMPNB-UHFFFAOYSA-N 319.326 4.554 0 40 DJAB C[C@@H](Sc1ccc2ccccc2c1)C(=O)NCc1ccccc1 5775973 VCPNAKNSHXQFLW-OAHLLOKOSA-N 321.445 4.637 0 40 DJAB Cc1ccc2sc(NC(=O)/C=C/c3ccccc3)nc2c1C 6478509 YCZFCYWVXDWXQP-PKNBQFBNSA-N 308.406 4.565 0 40 DJAB Cc1ccc(NC2=NN=C(c3ccc(Cl)cc3)CS2)cc1 6830362 WRTGCVVIWURWSM-UHFFFAOYSA-N 315.829 4.567 0 40 DJAB Cc1ccc([C@H](NC(=O)C2CCCCC2)c2ccccc2)cc1 7686023 BQBCIUZGIANEGY-HXUWFJFHSA-N 307.437 4.781 0 40 DJAB CSc1nc2c(c(Nc3ccc(Cl)cc3)n1)SCCC2 9304044 VETDRGNBHYXAJD-UHFFFAOYSA-N 323.874 4.634 0 40 DJAB O=C(CCc1ccco1)Nc1ccc(Cl)c(C(F)(F)F)c1 15653841 CROLWWIIGDDESJ-UHFFFAOYSA-N 317.694 4.523 0 40 DJAB CCCc1nc2ccc(NC(=O)C3CCCCC3)cc2s1 22255024 OXJDDZLCARGNJD-UHFFFAOYSA-N 302.443 4.768 0 40 DJAB CCCn1c(-c2cscn2)nc2cc(C(F)(F)F)ccc21 89960702 SKVVXZDHJKWBRU-UHFFFAOYSA-N 311.332 4.589 0 40 DJAB O=C(N1CCCCC1)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 100970442 GRJCFVZPAQAKFW-NFAVZRQZSA-N 323.480 4.537 0 40 DJAB CC[C@@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(OC)c(C)c1 223276942 XZEBLJNPAZLQLM-GOSISDBHSA-N 311.425 4.502 0 40 DJAB CN(C(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccc1 225330174 YMRSQIHEEZXYQL-UHFFFAOYSA-N 308.208 4.589 0 40 DJAB O=C(N[C@@H]1CC[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1 1536185103 JXLNVEDBMYRLHJ-WMLDXEAASA-N 317.791 4.545 0 40 DJAB Cc1cccc(CN(C)Cc2ccc(C(F)(F)F)cc2)c1F 1560628842 UHBAJDLYXMZOTL-UHFFFAOYSA-N 311.322 4.785 0 40 DJAB C[C@H]1C[C@H](C)CN(C(=S)Nc2ccc(Cl)c(Cl)c2)C1 258074 FEYNJEADKCFWBA-UWVGGRQHSA-N 317.285 4.668 0 40 DJAB O=C(Cc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 510948 BGYIJKUTMNNWAK-UHFFFAOYSA-N 303.361 4.660 0 40 DJAB Cc1cc(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2n1 780346 KESGNDXLAKGLSS-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB CC[C@@H](C)Sc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1 1400359 ZDGASVMCFAARLE-LLVKDONJSA-N 320.845 4.878 0 40 DJAB Cc1oncc1-c1cnc(-c2cccc(C(F)(F)F)c2)s1 1403497 HDXCUIZSLMOSQP-UHFFFAOYSA-N 310.300 4.792 0 40 DJAB O[C@@H](c1c(Cl)cccc1Cl)c1nccc2ccccc12 1621975 RZOKAEGLKZCYLT-INIZCTEOSA-N 304.176 4.623 0 40 DJAB CC(C)(C)c1ccc2c(c1)CN(c1ccc(Cl)cc1)CO2 2329099 OPCCLYLVHHRFJK-UHFFFAOYSA-N 301.817 4.994 0 40 DJAB CCCCCC(=O)n1nc2c(c1C(C)(C)C)C(=O)c1ccccc1-2 2543637 QAHDAPAGFNRKLM-UHFFFAOYSA-N 324.424 4.613 0 40 DJAB CC(C)(C)NC(=O)c1sc2cc(Cl)ccc2c1Cl 3290528 UEMBFLIQVOZFGM-UHFFFAOYSA-N 302.226 4.736 0 40 DJAB O=C(N[C@H]1CCCc2ccccc21)c1ccccc1C(F)(F)F 3334586 JWJHRNWOFOXHQA-INIZCTEOSA-N 319.326 4.513 0 40 DJAB C[C@@H](CCc1ccccc1)Nc1ncnc2sc3c(c12)CCC3 3453880 LQVQRORHVNNRAR-ZDUSSCGKSA-N 323.465 4.613 0 40 DJAB C[C@H](Sc1nc2ccccc2o1)C(=O)c1c[nH]c2ccccc12 5628678 OXDLHQHKJXGCCO-NSHDSACASA-N 322.389 4.673 0 40 DJAB CCCCOc1ccc(C(=O)Nc2ccccc2)cc1OCC 8205531 XBXOMYHXDSFFTN-UHFFFAOYSA-N 313.397 4.517 0 40 DJAB C[C@@H]1CCc2sc(C(=O)Nc3cccc4cccnc34)cc2C1 8754839 WQGURTAAZGDMJD-GFCCVEGCSA-N 322.433 4.673 0 40 DJAB O=C(CC1CCCC1)N[C@@H]1CCSc2ccc(Cl)cc21 12898558 ZCTJMJSSVLOFTE-CQSZACIVSA-N 309.862 4.573 0 40 DJAB CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 13302310 MSWJSDLNPCSSNW-DFQSSKMNSA-N 314.425 4.545 0 40 DJAB biogenic,in-vitro CCOc1ccc2oc(C)c(C(=O)Nc3ccc(CC)cc3)c2c1 15880457 HPLVOGSIMCXBFQ-UHFFFAOYSA-N 323.392 4.955 0 40 DJAB biogenic C[C@H](NCC1=Cc2cc(Cl)cc(Cl)c2OC1)c1ccco1 58161690 TZOMQSVKMRJLBA-JTQLQIEISA-N 324.207 4.713 0 40 DJAB C[C@H](c1ccc(C(F)(F)F)cc1)[S@](=O)c1cccc(F)c1 97013263 KLQKMNQTEWPKRH-LADRHHBVSA-N 316.319 4.713 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 223476281 LAJZYHKMDWFYEV-INIZCTEOSA-N 311.425 4.502 0 40 DJAB CCCO[C@@](C)(CC)C(=O)Nc1ccc(O[C@@H](C)CC)c(C)c1 225731773 HYVJCHDLTHMOML-KXBFYZLASA-N 321.461 4.706 0 40 DJAB O=C1CSC2(CCCCC2)N1c1ccc(Cl)c(Cl)c1 226762065 IMFPZRXSEFNXMB-UHFFFAOYSA-N 316.253 4.734 0 40 DJAB Cc1ccncc1/C=C/c1nc(-c2cccc3ccccc23)no1 543127181 SMDFOLPOSCWNFR-MDZDMXLPSA-N 313.360 4.764 0 40 DJAB Clc1ccccc1CSc1nnc(-c2ccccn2)s1 576782038 HNHLVJMATDOONB-UHFFFAOYSA-N 319.842 4.546 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)o1 2652396 KCZHRHGDOOPJRN-UHFFFAOYSA-N 303.667 4.513 0 40 DJAB Cc1nn(C2c3ccccc3Oc3ccccc32)c(=S)s1 4199972 LZYYFDXRFHXWGE-UHFFFAOYSA-N 312.419 4.726 0 40 DJAB CC1=Nc2ccccc2N=C2C[C@@H](c3ccccc3O)CC(O)=C12 4418000 ZJWQTQNPUXGXPN-CYBMUJFWSA-N 318.376 4.960 0 40 DJAB CCC[C@H]1[C@@H](O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 5643205 WYTPYNYFQAORGV-JSXRDJHFSA-N 309.453 4.582 0 40 DJAB CCCCc1nn2c(C)c(-c3ccc(OCC)cc3)nc2s1 7994994 DIHBWFCXVTUOPA-UHFFFAOYSA-N 315.442 4.508 0 40 DJAB COc1ccc(C)cc1NC(=O)c1ccccc1SC(F)F 8924667 IMJLGQWILFFXJZ-UHFFFAOYSA-N 323.364 4.571 0 40 DJAB O=C(Nc1ccccc1F)c1cc2c(ccc3ccccc32)o1 9094907 WBOWDJFRMOIARN-UHFFFAOYSA-N 305.308 4.977 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)c(C)c1 20110721 AJSDMBGRJNQKNZ-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CC1(C)[C@H]2CC[C@]1(C)[C@H](Sc1nc3ccccc3s1)C2=O 33632754 PBYUNFICKSTVJR-NCAQKEMTSA-N 317.479 4.782 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)CN(C)C1CCC(C)CC1 39978296 GIRSGUUKUKILOR-UHFFFAOYSA-N 316.489 4.567 0 40 DJAB CN(C(=O)c1cc(Cl)ccc1Cl)[C@H]1CCc2ccccc21 40049948 VAMWJKPVRUGDIA-INIZCTEOSA-N 320.219 4.753 0 40 DJAB COc1ccccc1NC(=O)Nc1cc(Cl)ccc1Cl 57573818 NDPMVUQRTMLGOB-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB CCSc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 72217207 VOVABVAOMSFENM-SFHVURJKSA-N 312.482 4.921 0 40 DJAB Cc1nnc(CS[C@@H](C)c2ccc(Cl)c(Cl)c2)o1 79011084 GHRDCWVCPGCCJN-ZETCQYMHSA-N 303.214 4.679 0 40 DJAB C[C@H](Nc1ccc(-c2cncnc2)cc1)c1ncc(C(C)(C)C)o1 95406480 FTOZTVWOMJAMSJ-ZDUSSCGKSA-N 322.412 4.602 0 40 DJAB O=C(CC(=O)c1ccc2ccccc2c1O)c1ccc(Cl)cc1 100813723 SSNVHYPNFKCUOX-UHFFFAOYSA-N 324.763 4.655 0 40 DJAB O=C(CCSc1ccccc1)NCc1cccc2ccccc12 222828154 MXVGTGJQUJTDFS-UHFFFAOYSA-N 321.445 4.638 0 40 DJAB CCC[C@H](C(=O)OC)N1c2cc(C)c(C)cc2C(C)=CC1(C)C 223218539 IQSXOUGFZXMACX-QGZVFWFLSA-N 315.457 4.647 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2cc(C)ccc2[C@@H](C)CC1(C)C 223226711 ZPGDAUOVHHVTQG-RDJZCZTQSA-N 317.473 4.819 0 40 DJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2ccccc2F)c1 224675193 OYQMQNOPZCTSOA-AWEZNQCLSA-N 315.388 4.664 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c(C)c1 225583765 DNNTWHJWQVFELI-INIZCTEOSA-N 323.436 4.588 0 40 DJAB CC(C)c1cc2c(c(C(C)C)c1)O[C@](C)(c1ccccc1)NC2=O 585152517 WXLJHYCXJLPDHC-OAQYLSRUSA-N 323.436 4.929 0 40 DJAB CC(C)(C)c1cc(-c2cnc3n2CCC3)cc(C(C)(C)C)c1O 99958 XZRPJEPZWGMUGO-UHFFFAOYSA-N 312.457 4.797 0 40 DJAB Cc1cc2n(n1)[C@H](c1c[nH]c3ccccc13)Nc1c(C)cccc1-2 818089 HGHUFSDYCIZJLQ-HXUWFJFHSA-N 314.392 4.621 0 40 DJAB CCCCCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 2086039 CRHASDLQRNCBEZ-UHFFFAOYSA-N 308.834 4.982 0 40 DJAB C[C@@H](NC(=O)CSc1ccc2ccccc2c1)c1ccccc1 2628272 ZLPCMAKTPYPZOG-OAHLLOKOSA-N 321.445 4.809 0 40 DJAB Fc1ccc(Nc2nc(-c3ccccc3F)cs2)c(F)c1 3880187 GMWDFSJMTSMVFN-UHFFFAOYSA-N 306.312 4.971 0 40 DJAB Cc1nc(-c2cccs2)sc1C(=O)NC1CCCCCC1 6789317 OVZRWSCIWIEVCG-UHFFFAOYSA-N 320.483 4.633 0 40 DJAB CCCCCCNCc1ccc(-c2ccc([C@H](C)O)cc2)o1 7261058 IDVCBCYIKWMZOL-HNNXBMFYSA-N 301.430 4.670 0 40 DJAB Cc1ccccc1NC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1 7400175 XCJQKKALHSAKOJ-HNNXBMFYSA-N 311.425 4.699 0 40 DJAB CCCCn1nc(C)c(C(=O)Nc2ccc(C)c(C)c2)c1Cl 7915158 MAYXBNXHGNRILD-UHFFFAOYSA-N 319.836 4.514 0 40 DJAB CCc1ccc(CCC(=O)Nc2ccc3ccccc3c2)cc1 10330094 RZVBACMGGZNWMH-UHFFFAOYSA-N 303.405 4.974 0 40 DJAB C[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ccccc1Cl 12900957 AUNCXZWBRWLUAY-AWEZNQCLSA-N 323.823 4.913 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=O)CCc1ccc(C(C)(C)C)cc1 13669334 NCIMVXQHPIAHOD-MRXNPFEDSA-N 321.464 4.895 0 40 DJAB CCN(C(=O)c1cc(-c2ccc(C)c(C)c2)on1)c1ccccc1 27583543 LRLOAVIDOKYALV-UHFFFAOYSA-N 320.392 4.625 0 40 DJAB CCc1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)cc1 30854022 XBWGTNCNCMDTDQ-INIZCTEOSA-N 311.425 4.580 0 40 DJAB O=C(Nc1cccc2ncccc12)C1(c2cccc(Cl)c2)CC1 32764416 BVIFJPQSFBUVMT-UHFFFAOYSA-N 322.795 4.559 0 40 DJAB Cc1[nH]c2ccc(Cl)cc2c1CCNCc1cccs1 36657742 FJNDPHKFIWOHAL-UHFFFAOYSA-N 304.846 4.524 0 40 DJAB Fc1c(F)c(Cl)c(F)c(C(Cl)(Cl)Cl)c1F 91251908 LNJXSJZLVHLIAH-UHFFFAOYSA-N 301.881 4.723 0 40 DJAB CC(C)c1ccccc1[C@H](O)c1ccccc1Br 95730107 INXQPKCHPIXRHA-INIZCTEOSA-N 305.215 4.654 0 40 DJAB CCCOc1ccc(NC(=O)[C@@](C)(CCC)OCCC)cc1C 225739793 IUQNCAUEWRPUSX-LJQANCHMSA-N 321.461 4.708 0 40 DJAB O=C(NCCc1ccccc1)[C@@H]1[C@@H]2CC/C=C\CC/C=C/CC[C@@H]12 257373042 FSDMXVOISCPCOM-QWSQCJBSSA-N 323.480 4.674 0 40 DJAB O=C(CCC1CCCC1)c1ccc(OC(F)(F)F)c(F)c1 575360971 WZGZAAXQNZFTCW-UHFFFAOYSA-N 304.283 4.877 0 40 DJAB CCC(CC)C(=O)O[C@H](C)COc1ccccc1[C@H](C)CC 1583845 WGZKDESZAQKCCI-HUUCEWRRSA-N 306.446 4.947 0 40 DJAB CCCC[C@H](CC)CNC(=O)c1ccc(C(F)(F)F)cc1 4700240 HNJDQUWAOKLFTP-LBPRGKRZSA-N 301.352 4.652 0 40 DJAB CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2 4806205 ZSMYLYMVTJVQIR-UFYCRDLUSA-N 302.458 4.518 0 40 DJAB biogenic,in-vitro C[C@@H](NC(=O)c1cc2c(F)cccc2s1)c1cccs1 10220023 YLAAUUUDDBGCPH-SECBINFHSA-N 305.399 4.593 0 40 DJAB CCC(=O)Nc1nc(-c2cc3cc(Cl)ccc3o2)cs1 12735963 CZZGXDKMUXFQIU-UHFFFAOYSA-N 306.774 4.558 0 40 DJAB CCc1ccccc1NC(=S)N[C@@H](C)c1ccc(C)c(C)c1 13930844 MCGVLSZUDVMAGG-HNNXBMFYSA-N 312.482 4.913 0 40 DJAB FC(F)Oc1ccc(-c2csc(NCc3ccco3)n2)cc1 14236829 IGFAXMVCBUVNEV-UHFFFAOYSA-N 322.336 4.617 0 40 DJAB Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(F)cc2)cc1 15934676 ZWVXBCQWZYQABR-UHFFFAOYSA-N 319.379 4.981 0 40 DJAB Cc1ccc(Nc2cc(C)nc3ccc(C(=O)O)cc23)c(C)c1 19795570 KJIPKTUCBXSIAH-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](C)Oc1cccc(C)c1C 20047935 GOANRSHCRTYWMP-INIZCTEOSA-N 311.425 4.580 0 40 DJAB CC(C)CN(C(=O)Nc1cccc(Cl)c1OC(C)C)C1CC1 97002217 DZWDZOTWGPVQPO-UHFFFAOYSA-N 324.852 4.780 0 40 DJAB CC[C@H](NC(=O)c1cc2ccccc2o1)c1ccc(C)c(C)c1 219949288 DMXISWCUUKAIMA-KRWDZBQOSA-N 307.393 4.931 0 40 DJAB CC(C)N(C(=O)c1ccc2c(c1)nc(Cl)n2C(C)C)C(C)C 222545001 SFDCYTSRHSMZBC-UHFFFAOYSA-N 321.852 4.530 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2ccc(F)cc2[C@@H](C)CC1(C)C 223227285 DSFWSIBZQZZDPD-GUYCJALGSA-N 321.436 4.650 0 40 DJAB CCCC[C@H](CC)CNC(=O)CSCc1cc(C)cc(C)c1 223400844 KDEUNRHSUFZBTE-KRWDZBQOSA-N 321.530 4.869 0 40 DJAB C[C@@H](Cc1cccc2ccccc12)C(=O)NCC1=CCCCC1 224940860 PKLMUUPBSFVQBI-INIZCTEOSA-N 307.437 4.635 0 40 DJAB Cc1cccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)c1 225321198 KKRGQUHFUAILJU-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB O=C(NCCc1ccccc1)[C@@H]1[C@H]2CC/C=C\CC/C=C/CC[C@@H]21 257373039 FSDMXVOISCPCOM-CYMVCMNKSA-N 323.480 4.674 0 40 DJAB C[C@@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccncc1 539597391 YYQYXVAQQAMHKS-OAHLLOKOSA-N 314.392 4.569 0 40 DJAB Cc1ccc(Cc2cnc(NC(=O)c3ccc(C)cc3)s2)cc1 134231 QPNBOUGASBBFNN-UHFFFAOYSA-N 322.433 4.603 0 40 DJAB CC(C)(C)c1ccc(NC(=O)N2CCCc3ccccc32)cc1 157283 DTQKZELLMKAEIK-UHFFFAOYSA-N 308.425 4.969 0 40 DJAB CC(=O)Nc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1 303341 HJMFALOOSVWHCB-UHFFFAOYSA-N 305.381 4.554 0 40 DJAB Clc1ccc2nc(N3CCCCC3)nc(-c3ccccc3)c2c1 341636 XGRYRQKWYWPFFL-UHFFFAOYSA-N 323.827 4.941 0 40 DJAB Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1 380970 PRBQEZUEZGZWPB-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB Cc1ccc(-c2csc(N(C)C(=O)C3CCCCC3)n2)cc1 932638 IJKHOMKSMIBFQY-UHFFFAOYSA-N 314.454 4.662 0 40 DJAB CC(C)CC[C@@]1(CCNCc2ccco2)CCOC(C)(C)C1 2112329 SMWWVQMZQWETQU-LJQANCHMSA-N 307.478 4.771 0 40 DJAB biogenic C[C@H](CCc1ccccc1)NC(=O)C1(c2ccccc2)CCCC1 4656302 ATJNZKZWGUGVLH-GOSISDBHSA-N 321.464 4.636 0 40 DJAB CSc1ccc([C@H](O)CSc2ccc(Cl)cc2)cc1 6543398 FDPHEQKDMZRQIU-OAHLLOKOSA-N 310.871 4.888 0 40 DJAB Fc1ccc(-c2cn3nc(C4CCCCC4)sc3n2)cc1 6748238 RMFUJPJJPNJHIA-UHFFFAOYSA-N 301.390 4.645 0 40 DJAB Cc1cc(C)c(NC(=O)Cc2ccccc2Cl)c(Cl)c1 12790107 IUOQYZSSUGDYNX-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB CC(C)(C)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 13844867 MUPVPYGYQDGFPQ-SFHVURJKSA-N 304.393 4.512 0 40 DJAB Cc1ccc2nc([C@H](C)Oc3ccc(Cl)c(C)c3)[nH]c2c1 15833654 XMUHNJIVHDANLU-LBPRGKRZSA-N 300.789 4.973 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=S)Nc1cccc2ccccc12 17054736 IWZHRPHVAXRHTK-AWEZNQCLSA-N 318.445 4.988 0 40 DJAB Cc1cc2nc(-c3ccccc3Br)[nH]c2cc1C 31943800 YBRQVIZFYINSFH-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB CC(C)(C)c1ccc(C(=O)CCC(=O)Nc2ccccc2)cc1 49920782 VIVYIHXHSQQOSN-UHFFFAOYSA-N 309.409 4.586 0 40 DJAB Cc1ccc2c(-c3ccccc3)nc(N3CCCC[C@@H]3C)nc2c1 75109560 ITMZVPSFKODGEY-INIZCTEOSA-N 317.436 4.984 0 40 DJAB Clc1nc2ccc(Br)cc2c(Cl)c1Cl 95098201 OTFCNIUPMALVFJ-UHFFFAOYSA-N 311.393 4.958 0 40 DJAB CC(C)c1cccc([C@H](O)c2ccc(Br)cc2)c1 95730330 LNPZORSKKSNFIY-MRXNPFEDSA-N 305.215 4.654 0 40 DJAB CC[C@@H](N[C@H]1CCc2c(O)cccc21)c1ccc(Cl)s1 95967732 RUEBLISWSAAMQH-OLZOCXBDSA-N 307.846 4.835 0 40 DJAB CCc1nc([C@@H](C)N[C@H](C)c2ccc3ccccc3n2)cs1 95967893 KCGSWKWDJQYKFK-CHWSQXEVSA-N 311.454 4.666 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCCC[C@@H]1C[C@H]3O 118923897 QTJZJAFVXPCSIU-CCOGIYSMSA-N 318.501 4.595 0 40 DJAB CCOc1ccc(C(=O)N[C@H](CC)c2ccc(C)c(C)c2)cc1 219958015 WHJIVBJDNSGJDI-LJQANCHMSA-N 311.425 4.583 0 40 DJAB Cc1ccc(C)c(C[C@H](Oc2ccc3ccccc3c2)C(=O)O)c1 225029313 OSNGYKLYKIYZOK-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB CC[C@@H](C)Oc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)cc1C 225608189 QUOXUXRRSBYUBC-DNVCBOLYSA-N 321.461 4.562 0 40 DJAB O=C(Sc1c(Cl)cccc1Cl)c1ccc(Cl)nc1 166085 GVWCKSHHIJNGBK-UHFFFAOYSA-N 318.612 4.974 0 40 DJAB O=C(COc1ccc2ccccc2c1)Nc1cccc(Cl)c1 341754 BDXQDXUWHTYWNV-UHFFFAOYSA-N 311.768 4.511 0 40 DJAB CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21 1016263 VDIHGEIMRYDPTO-UHFFFAOYSA-N 303.405 4.944 0 40 DJAB Cc1cc(CN(Nc2ccccc2)c2ccccc2)cc(C)n1 1723159 UVMMQEZYYLDABR-UHFFFAOYSA-N 303.409 4.732 0 40 DJAB Cc1ccc(C(=O)c2ccc(CN3CCCCC3)cc2)c(C)c1 2514511 NVIGQQNUFBIALJ-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB CC(=O)c1ccc(C2CC2)c(NC(=O)c2ccc(Cl)cc2)c1 4741138 CUBZIXLMDDFCGW-UHFFFAOYSA-N 313.784 4.672 0 40 DJAB CNc1ccccc1C(C)(C)c1cc(-c2ccccc2C)[nH]n1 5560579 HDGRRJYSBAGNIU-UHFFFAOYSA-N 305.425 4.753 0 40 DJAB CC(C)(C)NCc1cccc(OCc2ccccc2Cl)c1 6882585 PQXQVDURQVOEFU-UHFFFAOYSA-N 303.833 4.807 0 40 DJAB CC[C@H]1CCCCN1Cc1c(C)nc2c(Cl)cccc2c1O 9911017 SNXYGJNRKNUFMK-ZDUSSCGKSA-N 318.848 4.667 0 40 DJAB Cc1ccc(CN(C)[C@H](C)C(=O)Nc2ccccc2C(C)C)cc1 26480330 MFVQUZVRKSAENE-QGZVFWFLSA-N 324.468 4.577 0 40 DJAB O=C(Nc1cccc2ncccc12)c1[nH]c2ccccc2c1Cl 40144294 LOEZEAQJGFUJDD-UHFFFAOYSA-N 321.767 4.622 0 40 DJAB CCSc1ccc([C@H]2CCCCN2C(=O)OC(C)(C)C)cn1 72217150 JRCZRBNIDWDKAK-CQSZACIVSA-N 322.474 4.656 0 40 DJAB C[C@@H](c1ccc(F)cc1)[S@@](=O)Cc1ccc(Cl)s1 78556144 AVUHAUFEYMAAFG-NIVTXAMTSA-N 302.823 4.551 0 40 DJAB C[C@@H]1Cc2ccccc2N1c1cc(Br)ccc1F 95915632 RSSNLIRGMVHKEB-SNVBAGLBSA-N 306.178 4.671 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@@H](C)c2ccccc2)c1 114667456 VBHYWZPGFXNMEM-HNNXBMFYSA-N 312.413 4.893 0 40 DJAB CCCOC(=O)c1cc(N)ccc1Nc1ccc(Cl)cc1C 225473038 ZAONJJJINDPPDP-UHFFFAOYSA-N 318.804 4.541 0 40 DJAB CC(C)(C)[n+]1c(-c2ccc(Cl)cc2)csc1NCC1CC1 164164 GUCGVASWQSTKLA-UHFFFAOYSA-O 321.897 4.933 0 40 DJAB O=C(Cn1ccc2ccccc21)Nc1cccc(Cl)c1Cl 581763 CSPJPDJUSJQMDC-UHFFFAOYSA-N 319.191 4.587 0 40 DJAB COc1ccccc1NC(=O)n1c2ccccc2c2ccccc21 1672442 SRKULXBDEMUYEI-UHFFFAOYSA-N 316.360 4.883 0 40 DJAB O=C(OCc1ccccc1Cl)OCc1ccccc1Cl 1690584 FTQAIYYLQQYODI-UHFFFAOYSA-N 311.164 4.847 0 40 DJAB O=C(c1ccco1)c1cn(Cc2ccccc2)c2ccccc12 3655972 JVMSPPYNADSTKP-UHFFFAOYSA-N 301.345 4.514 0 40 DJAB CC[C@H](C)N(Cc1ccccc1)C[C@H](O)c1ccc(Cl)cc1 4416937 VNDDEBGUROKITD-KXBFYZLASA-N 317.860 4.674 0 40 DJAB CC[C@H](O)c1nc2ccccc2n1Cc1cccc2ccccc12 4911219 QJUXWJWGFMFWMV-FQEVSTJZSA-N 316.404 4.681 0 40 DJAB OCCSC(c1ccccc1)(c1ccccc1)c1ccccc1 5119215 OSBZFOJENKWGPX-UHFFFAOYSA-N 320.457 4.704 0 40 DJAB Cc1ccc(-c2n[nH]c(SCc3ccc(Cl)cc3)n2)cc1 5868117 IRZBOBTWPYRSOI-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB O=C(NC1CCCCCC1)c1cccc(Oc2ccccc2)c1 7653641 QUGURLNNYDTKKD-UHFFFAOYSA-N 309.409 4.932 0 40 DJAB C[C@@H](NC(=O)[C@H]1CCCc2ccccc21)c1ccc(Cl)cc1 12903858 GZMRKUDSKLHDHG-ACJLOTCBSA-N 313.828 4.637 0 40 DJAB CC(C)c1ccc(CCNC(=O)c2ccc(F)cc2Cl)cc1 18010991 CWYPSMYKOYWDGP-UHFFFAOYSA-N 319.807 4.575 0 40 DJAB Cc1ccc(Oc2ccc(N)cc2Cl)c(Br)c1 20077783 SZSONLWWCHIHJC-UHFFFAOYSA-N 312.594 4.785 0 40 DJAB in-vitro O=C(Nc1ccc(Cl)cc1Cl)c1cc(F)ccc1F 22562645 SDJNCYQHJSHINC-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Cc1sc(-c2ccco2)nc1C(=O)N(C)C1CCCCCC1 40062759 KVUMBXQHAONIFV-UHFFFAOYSA-N 318.442 4.506 0 40 DJAB CCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CC1 40072757 RTMFIFZMILVBBP-UHFFFAOYSA-N 301.217 4.790 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(F)ccc2C)c(Cl)c1 71761606 BRGNSNPONLYJOH-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1cc(SCc2ccccc2)ncc1C(=O)c1ccccc1 72223447 UCNMNEGEMUGFOD-UHFFFAOYSA-N 319.429 4.913 0 40 DJAB Cc1ccc(NC(=O)c2cc(-c3ccccc3)ns2)c(C)c1 84133455 WWRZWDNTJITCMM-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1nc(CNc2ccccc2CCC(F)(F)F)cs1 89119439 YORLHPUZQSENHO-UHFFFAOYSA-N 300.349 4.559 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccccc1F 96957108 UBYUIJCAMDFCPB-UHFFFAOYSA-N 307.752 4.520 0 40 DJAB O=C(Nc1cc(Cl)ccc1O)c1cc2cc(Cl)ccc2o1 105058640 JHMRJMUCCJQJDM-UHFFFAOYSA-N 322.147 4.698 0 40 DJAB COc1c(Cl)cc(Cl)cc1-c1nc2cc(N)cc(C)c2o1 216731317 OXZYGDDZRMDCGB-UHFFFAOYSA-N 323.179 4.701 0 40 DJAB CCCC[C@H](C(=O)O)N1c2ccc(Cl)cc2C(C)=CC1(C)C 223223299 AEAJSELGPXMWCF-MRXNPFEDSA-N 321.848 4.985 0 40 DJAB CC[C@@H](C)Oc1ccc2c(c1)c(C(C)=O)c(C)n2CC(C)C 223774047 VPXYAITWEGQQLZ-CYBMUJFWSA-N 301.430 4.986 0 40 DJAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1C 224126355 ZBZLYMYIKVRHKR-MRXNPFEDSA-N 311.425 4.502 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@H](CC)Oc1cc(C)ccc1C 224470399 POGZPUDUVHRDAB-MSOLQXFVSA-N 319.489 4.793 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1C 224508956 FOSPLCCKVKOBQT-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1 225621863 LACFOUOEPOVRPU-KXBFYZLASA-N 321.461 4.788 0 40 DJAB COc1ccc(CCCC(=O)NC2CCCCCCC2)c(C)c1 408909689 HCOPYPICEXXGAA-UHFFFAOYSA-N 317.473 4.555 0 40 DJAB ClC1(Cl)C[C@@H]1Cn1c(-c2cccs2)nc2ccccc21 117467 SZXFNLOXYXYFAZ-SNVBAGLBSA-N 323.248 4.959 0 40 DJAB CC(C)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 365148 JUSLOLAETLLNGF-UHFFFAOYSA-N 315.800 4.556 0 40 DJAB CCCCOC(=O)[C@@H](C)Oc1ccc(-c2ccc(C)cc2)cc1 1778835 GWDGVWLSZSXEIK-MRXNPFEDSA-N 312.409 4.773 0 40 DJAB CC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2Cl)c1 3434501 OGRWYSMUKGPLEP-UHFFFAOYSA-N 323.179 4.840 0 40 DJAB Fc1ccc(-c2cn3cc(Cc4ccccc4)sc3n2)cc1 5020457 PTWLEUUXDSCHHA-UHFFFAOYSA-N 308.381 4.793 0 40 DJAB C[C@H]1CCCC[C@@H]1NC(=O)C1c2ccccc2Oc2ccccc21 6839915 LFBGAMANKMGEKQ-YOEHRIQHSA-N 321.420 4.619 0 40 DJAB COc1ccc2oc(C(=O)Nc3cccc4ccccc34)cc2c1 8166284 ZVKOHDLMQIRIGG-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB O=C(/C=C/c1ccccc1Cl)Nc1nc2ccccc2s1 9009666 VGIVCRUFTFAVRO-MDZDMXLPSA-N 314.797 4.602 0 40 DJAB Fc1ccc(CN(Cc2ccccc2)Cc2ccncc2)cc1F 13989221 VMVSWKMSXGHTKF-UHFFFAOYSA-N 324.374 4.562 0 40 DJAB Cc1ccccc1-c1nc(C)c(C(=O)Nc2ccccc2)s1 14232701 ZRCHGMFHEPEJGM-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CSc1ccccc1NC(=O)CCc1ccc(Cl)cc1 14701884 ZSMYOULZRVUYAF-UHFFFAOYSA-N 305.830 4.633 0 40 DJAB Cc1cccc(NC(=S)Nc2ccc(F)cc2Cl)c1C 16221515 OXIVYATUELQLEF-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1ccc([C@H](C)NC(=O)[C@H](C)Sc2ccccc2)c(C)c1 20105338 XCNWFCWEGQEULC-HOTGVXAUSA-N 313.466 4.661 0 40 DJAB Cc1ccc(OCCSc2nnc(C3CCCCC3)o2)cc1 32945407 ODKYFLFGESXCHW-UHFFFAOYSA-N 318.442 4.597 0 40 DJAB Cc1ccc2c(c1)OC=CC(C(=O)Nc1ccc(C)c(C)c1)=C2 33321283 VKEUAFHWEHWLQE-UHFFFAOYSA-N 305.377 4.540 0 40 DJAB O=C1Nc2cc(Cl)ccc2/C1=C/c1c(F)cccc1Cl 33338206 CABNGEWIONNYKQ-YFHOEESVSA-N 308.139 4.625 0 40 DJAB CSc1ccc(CN(C)C(=O)Nc2cc(C)ccc2C)cc1 40095033 DQSKYIAGPCLUMG-UHFFFAOYSA-N 314.454 4.689 0 40 DJAB O=C(c1cc(Cl)ccc1Cl)c1cncc2ccccc12 45028917 YMGWPNPZGMWCSL-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB c1csc(-c2cnc(CSc3nc4ccccc4[nH]3)o2)c1 67428291 VIMFPHCTJOPZFB-UHFFFAOYSA-N 313.407 4.572 0 40 DJAB OCc1c(OCc2c(F)cccc2Cl)ccc2ccccc12 95095022 ZBXZVERFDXZJJO-UHFFFAOYSA-N 316.759 4.704 0 40 DJAB CC(C)c1nc2ccc(Br)cc2c(Cl)c1C#N 95629516 HKZUYMRRFWWWPR-UHFFFAOYSA-N 309.594 4.646 0 40 DJAB O=C(/C=C/Nc1ccccc1)Nc1ccc(Cl)cc1Cl 100394354 GNYMWAMYEQPHMN-CMDGGOBGSA-N 307.180 4.558 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2C[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100741528 SANYBHKIPWUEOR-OCPVBNTASA-N 316.485 4.659 0 40 DJAB O=C(c1cccc(Oc2ccc(F)cc2)c1)N1[C@H]2C=CC[C@H]1CC2 208021373 WFJRADOLXXDTPF-IRXDYDNUSA-N 323.367 4.551 0 40 DJAB Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2Cc1ccc(C(=O)O)o1 223233319 SLSVDBGIGJXYSV-ZDUSSCGKSA-N 313.397 4.579 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@@H](CC)Oc1ccc(C)c(C)c1 224451192 ZEKZMSVFNUZKRB-PKOBYXMFSA-N 319.489 4.793 0 40 DJAB Cc1ccc(NC(=O)CSCc2cccc(F)c2)cc1Cl 408605701 YNXKPNZDJJYHKZ-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB CC[C@@H](NC(=O)c1cc[nH]c1C(C)C)C(C)(C)c1ccccc1 513297625 YMFSOCJGBIYSTL-QGZVFWFLSA-N 312.457 4.624 0 40 DJAB CC(C)[C@H](NCC[C@@H]1CCOC1)c1ccc(Cl)c(Cl)c1 544372922 FHQWISZWYUVTPF-WBMJQRKESA-N 316.272 4.707 0 40 DJAB O=C(COc1ccccc1)c1ccc(Cl)cc1C(F)(F)F 575242989 NKVCQADUWGBADC-UHFFFAOYSA-N 314.690 4.621 0 40 DJAB Cc1oc(-c2ccccc2)cc1C(=O)N[C@@H]1CCCCC1(C)C 1517968638 DKFXYCFSCKFNNS-GOSISDBHSA-N 311.425 4.954 0 40 DJAB Clc1cccc(Cn2c(-c3ccco3)nc3ccccc32)c1 1926930 XPARFCFRJFVSSB-UHFFFAOYSA-N 308.768 4.998 0 40 DJAB CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc3c2[nH]c2ccccc23)C1 2098861 QIOBAEDFAIGJNV-ZUOKHONESA-N 320.440 4.516 0 40 DJAB CCN(CC)P(=O)(Oc1ccccc1)Oc1ccccc1 2300442 IDKMIHJUKICUBK-UHFFFAOYSA-N 305.314 4.594 0 40 DJAB CSc1ccc(/C=C/C(=O)Nc2ccc(F)c(Cl)c2)cc1 2383610 DJJYCIIACPIQRZ-RUDMXATFSA-N 321.804 4.853 0 40 DJAB Fc1cccc(-c2csc(Nc3ccc(F)cc3F)n2)c1 3880184 JGIKLBSLJAOJCJ-UHFFFAOYSA-N 306.312 4.971 0 40 DJAB CC1(C)c2ccccc2N2CCC(O)=N[C@]21/C=C/c1ccccc1 3999126 XZGQPXNWENIERN-ZISLFAKRSA-N 318.420 4.554 0 40 DJAB biogenic FC(F)(F)C1=Nc2ccccc2C2(O1)C1CC3CC(C1)CC2C3 4001914 LGLOOGYFJZYLMM-UHFFFAOYSA-N 321.342 4.961 0 40 DJAB Cc1c(C(=O)NCC2(c3ccccc3)CCC2)oc2ccccc12 10221876 PGXJVDIEWNTOPM-UHFFFAOYSA-N 319.404 4.593 0 40 DJAB CCc1ccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10701379 GZWQPAXBFVWXLZ-UHFFFAOYSA-N 308.208 4.737 0 40 DJAB O=C(O)/C=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 11946023 PKEOCSYYBSWGDX-QPJJXVBHSA-N 323.175 4.670 0 40 DJAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCCC1 14399270 HWMCSUDUHSCUHF-HNNXBMFYSA-N 317.473 4.590 0 40 DJAB COc1ccc2nc(/C=C/c3cccnc3Cl)sc2c1 58325171 SLYSMPVHOSLEJA-QPJJXVBHSA-N 302.786 4.524 0 40 DJAB Cc1cc2nc(-c3cc(N)c(Cl)c(Cl)c3)[nH]c2cc1C 70461515 FQEUYALKZDANQW-UHFFFAOYSA-N 306.196 4.736 0 40 DJAB COc1c(Cl)cc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1C 72206555 XEWDAJXENGDSKR-GFCCVEGCSA-N 323.864 4.661 0 40 DJAB Cc1cc([C@H]2CCCCN2Cc2ccccc2)cnc1Cl 72217807 KUWDOMMOMFXWNH-QGZVFWFLSA-N 300.833 4.771 0 40 DJAB CO[C@H](C)c1cccc(NCc2ncc(-c3cccs3)o2)c1 96444404 LJUMQKLVUCCVNF-GFCCVEGCSA-N 314.410 4.723 0 40 DJAB Cc1cccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 216913398 AJPDUNTXLPKQPR-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB O=C(NCC1CCCCC1)/C(=C/c1ccccc1)c1ccccc1 223449481 JABPKQSDBVZSOS-LTGZKZEYSA-N 319.448 4.924 0 40 DJAB CCc1ccc(CCC(=O)N[C@@H](C)c2ccc(CC)cc2)cc1 224428989 TZUIGUHEHCYEOF-INIZCTEOSA-N 309.453 4.621 0 40 DJAB Cc1ccccc1NC(=O)NC(=S)c1cccc2ccccc12 408730642 GSVRRYMJEGGRAO-UHFFFAOYSA-N 320.417 4.645 0 40 DJAB CC[C@@]1(C)Cc2ccccc2-c2nc(-c3ccccc3)oc(=O)c21 521392 AUEWKWSWSOPFQW-NRFANRHFSA-N 317.388 4.593 0 40 DJAB O[C@H](c1ccc2ccccc2n1)c1c(Cl)cccc1Cl 1621976 XTVVYQXYQDRVPO-MRXNPFEDSA-N 304.176 4.623 0 40 DJAB C[C@@H]1C[P@](=O)(Cc2ccccc2)[C@@](C)(c2ccccc2)C1=O 1759493 ODFHIHCGDQZOIZ-MPHOGZCYSA-N 312.349 4.684 0 40 DJAB O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1F 2647220 YWRVBQOSUBRFSZ-UHFFFAOYSA-N 305.352 4.669 0 40 DJAB CCCC(=O)Nc1c(C(=O)c2ccc(C)cc2)oc2ccccc12 3655326 VXMHBQFRZZXQRR-UHFFFAOYSA-N 321.376 4.711 0 40 DJAB CSc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1 4517571 DPMYOPHXYRFGSC-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB CCc1ccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 6286928 DKJXPBIXUOYILF-OSONQDNFSA-N 311.469 4.584 0 40 DJAB O=C(CCCSc1ccccc1)Nc1cccc2ncccc12 6344560 AYBCCSLHKFWTQV-UHFFFAOYSA-N 322.433 4.746 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1ccccc1 12488420 OCCFOXRXTFSTPB-MRXNPFEDSA-N 319.857 4.527 0 40 DJAB CC(C)c1ccccc1O[C@H](C)C(=O)N1c2ccccc2C[C@@H]1C 20493732 GLIJDLHUBRYZRW-JKSUJKDBSA-N 323.436 4.555 0 40 DJAB COc1ccccc1-c1csc(NCCc2cccs2)n1 22310082 GQDAYXSKBCUFFN-UHFFFAOYSA-N 316.451 4.535 0 40 DJAB O=C(c1cccs1)N(Cc1ccco1)c1ccc(Cl)cc1 27795279 HOUGESBMKSHVOG-UHFFFAOYSA-N 317.797 4.842 0 40 DJAB COc1ccccc1NC(=O)c1oc2c(C)c(C)ccc2c1C 27995111 FIGFNIROSMYYCN-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1F 38772961 CACGOIRTPPVAAP-SFHVURJKSA-N 323.367 4.775 0 40 DJAB O=C(N[C@H]1CCc2ccccc21)c1sccc1-c1ccccc1 58406771 ALJWAZLVBLNUQV-SFHVURJKSA-N 319.429 4.832 0 40 DJAB O=Cc1ccc2nc(-c3ccc(Br)cc3)sc2c1 73740319 WGIMSPGQAHGSGU-UHFFFAOYSA-N 318.195 4.538 0 40 DJAB C[C@H](N[C@H](CCCO)c1ccccc1)c1cc2ccccc2o1 95968368 KZJVIKMLZDLTAL-MAUKXSAKSA-N 309.409 4.597 0 40 DJAB O=C(Nc1cccs1)N1CCCC[C@@H](c2ccc(F)cc2)C1 211080765 BRBHZYAZHDOOAR-CQSZACIVSA-N 318.417 4.689 0 40 DJAB CCN(C(=O)c1ccc(-c2ccc(N)cc2C)o1)c1ccccc1 226303926 UBEXYGYDHJRJJG-UHFFFAOYSA-N 320.392 4.504 0 40 DJAB O=C1Nc2ccccc2S/C1=C\c1cccc2ccccc12 409103509 AAROLPCALVSBIG-PDGQHHTCSA-N 303.386 4.925 0 40 DJAB COc1cccc2cc([C@@H](C)OC(=O)NC3CCCCC3)oc12 1406559 SRAGGRPZUCXXJF-GFCCVEGCSA-N 317.385 4.561 0 40 DJAB Cc1cccc(C)c1Nc1c(-c2cccs2)nc2cnccn12 3896541 AULPTDOEUXQAHA-UHFFFAOYSA-N 320.421 4.818 0 40 DJAB O=C1Nc2cccc(Cl)c2/C1=C/c1cccc2ccccc12 6942470 SLXYHCXMXLUTEL-PTNGSMBKSA-N 305.764 4.986 0 40 DJAB Cc1ccc(NC(=O)N(C2=NCCC2)c2cccc(C)c2)cc1 10166031 KBGWSVFTYHDKRS-UHFFFAOYSA-N 307.397 4.534 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1C 13708870 JAZZGVOWCFAHCY-INIZCTEOSA-N 319.404 4.863 0 40 DJAB Cc1ccc(NC(=S)NCCCc2ccccc2)cc1Cl 13817369 ZJUPEBQAPKKRBW-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB Cc1cccc(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 14042484 KITOJSJHSKGRGN-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB CC(C)C[C@@H](NC(=O)c1cccc(Cl)c1)c1ccccc1 20105685 GOCNCSIPHXGHGP-QGZVFWFLSA-N 301.817 4.857 0 40 DJAB Cc1nc(Sc2ccccc2)ccc1[C@H](N)c1ccccc1 72224233 MXGXWWDPRICGFE-LJQANCHMSA-N 306.434 4.589 0 40 DJAB CCOc1cc(CNc2ccccc2CC)cc(Cl)c1O 76275282 FHKJCNIJVISXAA-UHFFFAOYSA-N 305.805 4.619 0 40 DJAB CC1(C)CN(C(=O)CC/C=C/c2ccccc2)Cc2ccccc21 95444064 SYPCNBDYPPZGMI-WUXMJOGZSA-N 319.448 4.800 0 40 DJAB Cc1ccc(S[C@H](Cc2c(C)cc(C)cc2C)C(=O)O)cc1 225137419 MHNDFRDWXFXDRR-GOSISDBHSA-N 314.450 4.708 0 40 DJAB CC(C)(C)SC[C@@H]1CCCCN1C(=O)/C=C/c1cccs1 390831435 RVJRJPIVFJGOIO-HBWSCVEGSA-N 323.527 4.674 0 40 DJAB c1ccc(-c2nc3nc4ccccc4nc3n2C2CCCC2)cc1 546061 AGSKNQJADFTASM-UHFFFAOYSA-N 314.392 4.762 0 40 DJAB O=C(Nc1cccnc1Cl)C(c1ccccc1)c1ccccc1 4577070 JPVTUNPPUNLQAQ-UHFFFAOYSA-N 322.795 4.506 0 40 DJAB CCCC(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1 5299676 DMCTYWPOSUYYBZ-UHFFFAOYSA-N 324.449 4.938 0 40 DJAB COc1ccc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)cc1 6152218 XSBQKQVWXKOYIA-KRWDZBQOSA-N 317.816 4.727 0 40 DJAB O=C(Nc1ccccc1)c1ccccc1OCc1ccccc1 6231811 PWNUILPBTUGGRI-UHFFFAOYSA-N 303.361 4.518 0 40 DJAB CCN(CC)CCSC(=O)[C@@H](c1ccccc1)C1CCCC1 6382331 ZJAKZUMZIJJRCD-SFHVURJKSA-N 319.514 4.562 0 40 DJAB Cc1ccc(Oc2nc(-c3cccnc3)nc3ccccc23)cc1 8080401 IIAZMAUEBWMXFW-UHFFFAOYSA-N 313.360 4.793 0 40 DJAB CC(C)[C@@H](NC(=O)N[C@H](c1ccccc1)C1CC1)c1ccccc1 9936644 WEQSJVQFUDSXEE-WOJBJXKFSA-N 322.452 4.834 0 40 DJAB CC(C)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1 13789331 WJWPRFVDTOTMLV-UHFFFAOYSA-N 318.873 4.950 0 40 DJAB Cc1cccc(CNC(=S)Nc2cccc(C(F)(F)F)c2)c1 16349210 LKJYUCHXNGQWQL-UHFFFAOYSA-N 324.371 4.500 0 40 DJAB CC(C)C[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccccc1 44884137 UCCCWEMVBZGUIC-QHSLDKKCSA-N 311.400 4.743 0 40 DJAB CCCCN(CCCC)CCc1c[nH]c2ccc(OC)cc12 71255803 WVGCRISHWANOTO-UHFFFAOYSA-N 302.462 4.621 0 40 DJAB Cc1ccc2c(-c3ccccc3)nc(N3CCCCC3)nc2c1 75109550 ZHBPYPKEEPBONI-UHFFFAOYSA-N 303.409 4.596 0 40 DJAB Fc1ccc(Br)c(OCc2ccccc2Cl)c1 89064192 BOBQONQHTUCBGQ-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 223992254 ZBSOLZXXXKZOSJ-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1cccnc1 225428408 NUSJIVMQWLPQHH-UHFFFAOYSA-N 320.417 4.626 0 40 DJAB c1ccc(-c2csc3ncnc(NCc4ccco4)c23)cc1 149260 BXCISUYDQYKNDD-UHFFFAOYSA-N 307.378 4.563 0 40 DJAB CC(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1 1400829 GASDPMPZCJJZIN-UHFFFAOYSA-N 312.360 4.911 0 40 DJAB COc1ccc(CCC(=O)c2cc(Cl)cc(Cl)c2)cc1 2516583 IMNMCLKDFAQHJK-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1cc(NC(=O)c2ccccc2Cl)ccc1Br 2902635 XYCSYFPYWXHJJT-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB CC(C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 3561266 FYAIARDBBCHEJI-ZDUSSCGKSA-N 317.816 4.869 0 40 DJAB Cc1nn2c(-c3ccco3)ccnc2c1-c1ccc(Cl)cc1 5488738 YVMZNXQAXNTIAA-UHFFFAOYSA-N 309.756 4.618 0 40 DJAB FC(F)Oc1ccc(NC2=Nc3ccccc3SC2)cc1 6045728 KJYYOPBNPBDVTB-UHFFFAOYSA-N 306.337 4.536 0 40 DJAB CCOCc1c(C(=O)Nc2cccc(C)c2)oc2ccccc12 7756102 IUUCOCAKKBFWCA-UHFFFAOYSA-N 309.365 4.530 0 40 DJAB CC[C@H](C)Nc1ncccc1[C@@H]1CCCN1Cc1ccccc1 72213372 RKAGPTYFLJXVLF-LPHOPBHVSA-N 309.457 4.629 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)NC1CCCCCCC1 216291361 WOJKBVMPCCXJGR-MRXNPFEDSA-N 323.864 4.727 0 40 DJAB Cc1ccc(C(=O)CCC(=O)Nc2cccc(Cl)c2)c(C)c1 408824194 GGDFJVLFHDPQGY-UHFFFAOYSA-N 315.800 4.558 0 40 DJAB O=C(CC(=O)c1ccccc1)Nc1ccc(-c2ccccc2)cc1 126209 YDLWEEWMMLPDIZ-UHFFFAOYSA-N 315.372 4.565 0 40 DJAB CCOc1cccc2cc(-c3cc(=O)oc4ccc(C)cc34)oc12 490949 LSYOGFVYQKFYIJ-UHFFFAOYSA-N 320.344 4.913 0 40 DJAB biogenic Cc1ccccc1NC(=S)NCc1cccc(C(F)(F)F)c1 2532723 JZAJQYCFMCPWSJ-UHFFFAOYSA-N 324.371 4.500 0 40 DJAB Cc1c(Cl)cccc1NC(=O)OC/C=C\c1ccccc1 4771203 XMXGQHBTYYOODG-TWGQIWQCSA-N 301.773 4.910 0 40 DJAB c1ccc([C@@H](Nc2ncnc3sccc23)c2cccs2)cc1 7907416 ZUHOQPNEGBVGPI-OAHLLOKOSA-N 323.446 4.954 0 40 DJAB CCc1ccc(NC(=O)[C@H](CC)Oc2cc(C)cc(C)c2)cc1 11637185 DROUXCDSODRNMU-IBGZPJMESA-N 311.425 4.662 0 40 DJAB CCCCc1ccc(NC(=S)Nc2ccc(OC)cc2)cc1 13789479 WOUBTLQTIYFGMW-UHFFFAOYSA-N 314.454 4.847 0 40 DJAB CCOc1ccccc1NC(=O)C1(c2ccccc2)CCCC1 20096517 SHPZTKLHWRASHU-UHFFFAOYSA-N 309.409 4.536 0 40 DJAB CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2ccccc2)C1 20674318 FQODXUHXFMEGJL-UHFFFAOYSA-N 316.404 4.694 0 40 DJAB CCCCc1ccc(NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1 33785390 LCBYNOIVYMUCHN-INIZCTEOSA-N 311.425 4.744 0 40 DJAB C[C@H](N[C@H](c1ccc(Cl)cc1)[C@H]1C[C@@H]1C)c1ccc(F)cn1 90114981 SXMUGGNSXGORAM-GRCBOLBRSA-N 318.823 4.922 0 40 DJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(C)cc1 113951391 RGJZBVWDNMRNOJ-FQEVSTJZSA-N 319.404 4.944 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)C2(c3ccccc3)CCCC2)c1 224703847 YPAVRYAHPUGLCM-SFHVURJKSA-N 321.464 4.993 0 40 DJAB Cc1ccnc(N[C@H](c2ccco2)c2c(C)[nH]c3ccccc23)c1 90362 WHGGMAVCKNYMNJ-HXUWFJFHSA-N 317.392 4.974 0 40 DJAB O=Cc1cccn1-c1c(Cl)cc(Cl)cc1C(F)(F)F 165633 YTGXPUFJPDCOCX-UHFFFAOYSA-N 308.086 4.615 0 40 DJAB CC[C@H](C)NC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 356117 FYMPJSJRIYPKHY-LBPRGKRZSA-N 324.449 4.800 0 40 DJAB O=C(c1ccccc1Br)c1cccc2ccccc12 1722276 JVZOGBAVPHMDGP-UHFFFAOYSA-N 311.178 4.833 0 40 DJAB CC1(C)[C@]2(C(=O)Nc3cccc4ccccc34)CC[C@@]1(C)C(=O)C2 2137551 OVUQUEYHRHUGJL-LEWJYISDSA-N 321.420 4.564 0 40 DJAB O=C(CSc1ccccc1F)Nc1cccc2ccccc12 3473637 VQFAIHAHMJOLQK-UHFFFAOYSA-N 311.381 4.710 0 40 DJAB Fc1cccc2sc(Nc3nc4ccccc4s3)nc12 4137663 WFEVVKXCTRWNAZ-UHFFFAOYSA-N 301.371 4.789 0 40 DJAB aggregator CC1(C)[C@@H]2CC[C@H]1[C@H](OC(=O)CC(Cl)=C(Cl)Cl)C2 4687187 UUPMCMPUNQKSFE-KHQFGBGNSA-N 311.636 4.630 0 40 DJAB CCNCc1ccccc1OCc1ccc(Cl)cc1Cl 8227316 ZYHLRBREYNJYID-UHFFFAOYSA-N 310.224 4.682 0 40 DJAB CCCCc1ccc2nc(C)c(CN3CCCCC3)c(O)c2c1 8717945 ASUSWFQLUXRXMQ-UHFFFAOYSA-N 312.457 4.577 0 40 DJAB CCCCc1ccc(NC(=O)c2cc3nc(C)ccc3o2)cc1 8798637 DWQYTMPHFHNTSK-UHFFFAOYSA-N 308.381 4.731 0 40 DJAB CCc1ccc(CCC(=O)Nc2ccc(OC(C)C)cc2)cc1 10336551 XUBNLZTVRQYPKN-UHFFFAOYSA-N 311.425 4.608 0 40 DJAB CN(C(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1 12996578 VODDOOPOTHCHPZ-UHFFFAOYSA-N 319.788 4.970 0 40 DJAB CC(C)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1 16705874 VSWUVIKDXLRSLM-UHFFFAOYSA-N 306.365 4.717 0 40 DJAB Nc1nc(C23C[C@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cs1 36625726 YATFCTKXQBUNBE-BAUKFBFWSA-N 310.466 4.515 0 40 DJAB C[C@]12C[C@]3(C(=O)Nc4cccc(Cl)c4Cl)[C@@H]1CC[C@@]23C 100983337 AWZIJBZJALQBJF-IPOQPSJVSA-N 310.224 4.758 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccccc2OC(C)C)cc1C 219745332 KCJVDLQYVWGGPK-INIZCTEOSA-N 311.425 4.582 0 40 DJAB CC(C)c1ccc(OCC(=O)NC(C)(C)CC(C)(C)C)cc1 224265283 DMCVXKDNYJRYNJ-UHFFFAOYSA-N 305.462 4.520 0 40 DJAB O=Cc1c(-c2ccccc2Cl)nn(-c2ccccc2)c1Cl 160432 OLJCTXQGWWFQJD-UHFFFAOYSA-N 317.175 4.659 0 40 DJAB Fc1ccc([C@@H](CCNCc2cccs2)c2ccco2)cc1 2436490 OTEYWWXSVWLODG-QGZVFWFLSA-N 315.413 4.792 0 40 DJAB O=C(NCc1ccccc1F)c1ccc(Oc2ccccc2)cc1 3328361 LUEFHPOPAJCDKH-UHFFFAOYSA-N 321.351 4.548 0 40 DJAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1Cl 4247042 BYJXYKKUYFQBBS-UHFFFAOYSA-N 303.833 4.885 0 40 DJAB C[C@H]1CN(c2nc3ccccc3cc2-c2ccccc2)C[C@H](C)O1 5276217 JJGWRHQVRKJBHZ-HOTGVXAUSA-N 318.420 4.515 0 40 DJAB CCc1ccc(-c2nc(C(=O)Oc3ccccc3)cs2)cc1 7061595 LOKRMVXGWPKFTB-UHFFFAOYSA-N 309.390 4.592 0 40 DJAB Cc1ccc(NC(=O)c2sc(-c3ccsc3)nc2C)cc1 7402086 QKBKLFDFADDLDY-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB Cc1cc(O[C@@H](C)C(=O)Nc2c(C)cccc2C)ccc1Cl 15361037 YXJKNIOPOYQNSS-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB CCc1ccccc1O[C@H](C)C(=O)Nc1cccc(Cl)c1C 19933244 KHHMKLPSQFTYMH-CYBMUJFWSA-N 317.816 4.617 0 40 DJAB CCSc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C)cc1 20495096 SYXKRMZLDZMCIZ-CQSZACIVSA-N 315.438 4.513 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)[C@H](C)Sc2ccccc2)cc1 36623213 GTXHVCWXSWVYFP-CABCVRRESA-N 313.466 4.607 0 40 DJAB Cc1ccc(-c2nc(CSc3ccccc3Cl)no2)cc1 40050114 IPFONDVELROBOE-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB CSc1ccc(C)c(C(=O)N2CCC[C@H]2c2ccsc2)c1 40107702 RCDIUMPFZRXBHS-INIZCTEOSA-N 317.479 4.756 0 40 DJAB Cc1ccc(-c2nnc([C@H](C)Oc3ccccc3Cl)o2)cc1 72298451 KHBACVDDJOXOOY-LBPRGKRZSA-N 314.772 4.838 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=S)Nc2ccccc2Cl)C1 101004685 YJVVPQABIMYVGA-YVEFUNNKSA-N 322.905 4.937 0 40 DJAB OC1=C2C(=Nc3nc4ccccc4n3[C@H]2c2cccs2)CCC1 102681848 CLCKIUIBOHBZAS-KRWDZBQOSA-N 321.405 4.769 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)CSc2ccc(Cl)cc2)cc1 113935037 WRDYDZXENWXBBO-CYBMUJFWSA-N 319.857 4.618 0 40 DJAB COCN(C[Si](C)(C)C)C(c1ccccc1)c1ccccc1 199822315 DOHLLYNEEPQXMB-UHFFFAOYSA-N 313.517 4.559 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2cc(C)ccc2C(C)=CC1(C)C 223225417 MWDSVMUHYKWXMB-KRWDZBQOSA-N 315.457 4.729 0 40 DJAB CCOc1ccc(C(=O)N[C@H](C)c2ccccc2C)cc1Cl 225083312 MALJLPHRVROOBO-CYBMUJFWSA-N 317.816 4.538 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c1C 225236467 QTKZHJGOSKGYAW-INIZCTEOSA-N 323.436 4.588 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2F)cc1C 225564862 QKSNQAZBWGFRSV-LBPRGKRZSA-N 305.780 4.587 0 40 DJAB COc1ccc(CCC(=O)Nc2ccc(Cl)cc2C)cc1C 225760424 GIBXGCQKHSRSGH-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB Nc1cc(-n2ccc3cc(Cl)ccc32)cc(C(F)(F)F)c1 228920577 XDQNHFHFOSLDGQ-UHFFFAOYSA-N 310.706 4.885 0 40 DJAB CC(C)c1nc(C(C)C)c(-c2ccccc2F)cc1C(=O)O 257238722 HMGPNTFOEDCOEV-UHFFFAOYSA-N 301.361 4.833 0 40 DJAB Cc1cc(C)cc(C(=O)c2cccc(CN3CCCCC3)c2)c1 2515016 SGJYKNVHFDOTLM-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB Cc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccccc1 4996458 IWJNDSAVDNFIIQ-UHFFFAOYSA-N 319.385 4.892 0 40 DJAB Cc1cccc(C(=O)NCc2ccc(Cl)cc2Cl)c1C 5443437 SENXVNDLTIROHC-UHFFFAOYSA-N 308.208 4.540 0 40 DJAB Cc1cccc(C)c1Nc1nnc(-c2ccc(N(C)C)cc2)s1 5579642 JZLFIOLWQFPVQQ-UHFFFAOYSA-N 324.453 4.632 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)c1 6010745 AOIVDQGHJSENIN-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB CC(C)C(=O)N1CCCCC[C@H]1c1cc(-c2cccs2)on1 12185371 NAHIZFJSFXVCEY-AWEZNQCLSA-N 318.442 4.503 0 40 DJAB CCCCOc1ccc(-c2cc(-c3ccccc3)nc(N)n2)cc1 12410793 ICWYDSZBTJTHLU-UHFFFAOYSA-N 319.408 4.572 0 40 DJAB CC(C)C[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12 13758585 NAOXDZXUBBQEHQ-QAPCUYQASA-N 312.438 4.664 0 40 DJAB CC[C@H](NC(=S)Nc1cccc(Cl)c1)c1ccccc1 13931521 WETGPNIZVJJRSQ-HNNXBMFYSA-N 304.846 4.778 0 40 DJAB CCOc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1 17252511 JQXKDYCLRVRMEN-UHFFFAOYSA-N 319.364 4.827 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(C)cc1C 20045236 LJKZJGXGJBCITJ-GOSISDBHSA-N 311.425 4.716 0 40 DJAB Cc1ccc(C)c(NC(=O)N(C)[C@@H](C)c2ccc(F)cc2)c1 40094972 XWMJRCPYKAHFJL-AWEZNQCLSA-N 300.377 4.667 0 40 DJAB Cc1ccc(CN[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1C 96997162 RFAVTWCEQIJAOW-IBGZPJMESA-N 307.441 4.667 0 40 DJAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1SC(F)F 104819675 XYTILUMIXYZNPP-SRVKXCTJSA-N 311.397 4.766 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(F)c(F)c2)cc1C 225707006 UEMLBUNWTQYJOD-LBPRGKRZSA-N 320.408 4.629 0 40 DJAB Cc1cc(OS(=O)(=O)c2ccc(Cl)cc2)ccc1C(C)C 256055895 YBXXRYHUWHVFDS-UHFFFAOYSA-N 324.829 4.540 0 40 DJAB CC1(C)CCCC(C)(C)N1Cc1ccc(Br)cc1 575357089 YHDBWJWMQKLYKM-UHFFFAOYSA-N 310.279 4.992 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]32)C1 2049238309 FBMMXOLGRMTVQU-JUPNMBMKSA-N 316.485 4.803 0 40 DJAB O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1 58035 AABUKWVVUWBZCS-UHFFFAOYSA-N 314.340 4.833 0 40 DJAB biogenic Fc1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccc1 351360 HOGRMROCMKYIFO-UHFFFAOYSA-N 315.351 4.740 0 40 DJAB Cc1nn(-c2ccccc2)c2nc(C(F)F)cc(C(F)F)c12 2733592 IGENHEPLLYCWTO-UHFFFAOYSA-N 309.266 4.604 0 40 DJAB CCN(CC)c1ccc(C(=O)Nc2ccc(C)cc2Cl)cc1 8194179 XQRPCOXKOQTODR-UHFFFAOYSA-N 316.832 4.747 0 40 DJAB Cc1cccc(C)c1-n1c(SC(C)C)nc2ccccc2c1=O 10213172 SQZHYUMCADLBPN-UHFFFAOYSA-N 324.449 4.503 0 40 DJAB O=C(Nc1ccccc1F)c1cc(C2CC2)nc2ccccc12 21555549 HRKMDQVVPSVGMT-UHFFFAOYSA-N 306.340 4.504 0 40 DJAB Cc1ccc(CC(=O)N(C)[C@@H](C)c2cc3ccccc3o2)cc1 32753949 ANQBKMHGWLFZPI-HNNXBMFYSA-N 307.393 4.503 0 40 DJAB CN(Cc1cscn1)[C@@H](c1ccccc1)c1ccc(F)cc1 32893581 DXPZHDBKVDSPKB-SFHVURJKSA-N 312.413 4.504 0 40 DJAB COc1cc(Cl)c(C)cc1N[C@@H](C)c1nc(C(C)(C)C)no1 44072350 KOYXPUJORVZLEK-JTQLQIEISA-N 323.824 4.511 0 40 DJAB CC1(C)C=CN(c2cc(C(F)(F)F)ccc2Cl)C(S)=N1 59124512 GWPFWWMWSXVIOJ-UHFFFAOYSA-N 320.767 4.757 0 40 DJAB Clc1cccc(-c2nc3cc(CN4CCCC4)ccc3o2)c1 216839171 CRWLADUNLMUHGN-UHFFFAOYSA-N 312.800 4.744 0 40 DJAB CCCCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(C)c(N)c1 218270963 ZYTIRBACYAPDCX-AWEZNQCLSA-N 306.450 4.675 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@@H](C)SCc1ccccc1 223411925 TXRBTXHMDNBTLX-CVEARBPZSA-N 307.503 4.641 0 40 DJAB CCc1ccc(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1 223498361 AVZQASBLVLWFNC-QGZVFWFLSA-N 309.453 4.594 0 40 DJAB CCc1ccc([C@H](C)NC(=O)C2(c3ccccc3)CCCC2)cc1 224539890 PQKHYGRPLPQXIS-KRWDZBQOSA-N 321.464 4.938 0 40 DJAB COC(=O)c1cc(OCc2ccccc2)c2cccc(C)c2c1 1857775983 AGWULHCETKXZAN-UHFFFAOYSA-N 306.361 4.514 0 40 DJAB Cc1cc(Br)ccc1NC(=O)C1CCC(C)CC1 241665 XCTCVCAQOUBGDP-UHFFFAOYSA-N 310.235 4.522 0 40 DJAB Cc1cccc(NC(=O)c2sc3ccccc3c2Cl)n1 339152 ZTAQXMDRLPJAMQ-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB Cc1c(Cl)cccc1Nc1ncnc2cc(Cl)ccc12 1405653 KLXFIAPGASPJIO-UHFFFAOYSA-N 304.180 4.989 0 40 DJAB CCOc1ccc(-c2c(C)c3ccc(OCC)cc3oc2=O)cc1 2573921 MKTWOTOCGSJJLZ-UHFFFAOYSA-N 324.376 4.566 0 40 DJAB CCOc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1 4586219 OBIPLHWXAFCVHS-UHFFFAOYSA-N 306.317 4.605 0 40 DJAB biogenic Cc1noc(C)c1CSc1nc2cc(Cl)ccc2s1 5780484 LXVQJULXWIYKMB-UHFFFAOYSA-N 310.831 4.847 0 40 DJAB CC[C@@H](NC(=S)Nc1ccccc1Cl)c1ccccc1 6224814 YOUHXVXCNGXFJY-CQSZACIVSA-N 304.846 4.778 0 40 DJAB Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)c(Cl)c1 6272295 CFWWNQLCNBJRNQ-UHFFFAOYSA-N 312.800 4.701 0 40 DJAB Cc1ccc2c(Cl)c(C(=O)N3CCCC[C@@H]3C)sc2c1 6279353 YCANYFWAPXTNDA-NSHDSACASA-N 307.846 4.878 0 40 DJAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@@H]1CC=CCC1 9724062 ZYCPKEYCURQRTL-GFCCVEGCSA-N 323.421 4.586 0 40 DJAB Cc1ccccc1CSc1nc(-c2ccc(Cl)cc2)n[nH]1 20763634 DEQUWMYDZSTMPY-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)CCc1ccccc1Cl 21355422 DCJQLJWMPJERCH-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB C[C@@H](NC(=O)CCc1ccsc1)c1cccc2ccccc12 24650095 MNNXCTJKACQXGJ-CQSZACIVSA-N 309.434 4.711 0 40 DJAB CN(Cc1ccsc1)C(=O)c1ccccc1-c1ccccc1 32414102 PIPBCQPROBZWNM-UHFFFAOYSA-N 307.418 4.687 0 40 DJAB Cc1cc(OCc2nc3cc(Cl)ccc3[nH]2)ccc1Cl 33327194 LLNUSDHHOTUBOF-UHFFFAOYSA-N 307.180 4.757 0 40 DJAB Cc1nc(C(C)(C)C)sc1[C@H](C)NCCc1cccs1 37211925 FPIKDDSNVZOSOZ-NSHDSACASA-N 308.516 4.704 0 40 DJAB CCCSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 61183292 GFCVKAGXRWXXNN-UHFFFAOYSA-N 313.401 4.576 0 40 DJAB C[C@H](NC(=O)Nc1cccc(Cl)c1)c1ccc2c(c1)CCC2 223243144 GRBGRBZWOLDRRZ-LBPRGKRZSA-N 314.816 4.711 0 40 DJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)NC(C)(C)CC(C)(C)C)c1 224424242 DEBHVPGPXRMIOB-MRXNPFEDSA-N 319.489 4.710 0 40 DJAB Cc1c(N)cccc1Oc1c(F)cc(C(F)(F)F)cc1F 1504250457 ONBYJUGFUSSZKK-UHFFFAOYSA-N 303.230 4.667 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1cc(Cl)nc2ccccc12 238530 UFWKTCCYDGVNSQ-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1Cl 361784 RQWZZMVBASVGGO-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB C[C@@]1(CCc2ccccc2)CC1(Br)Br 1647300 KRFOLFHJNKCTMW-LLVKDONJSA-N 318.052 4.515 0 40 DJAB C[C@@H]1C[C@@H](C)CN(CCCCOc2cccc3ccccc23)C1 2295456 JOERLAXSSSJOHH-QZTJIDSGSA-N 311.469 4.977 0 40 DJAB O=C(NCc1ccccc1Cl)c1ccc(-c2ccccc2)cc1 3315000 MZYARSUCGYSNMJ-UHFFFAOYSA-N 321.807 4.937 0 40 DJAB aggregator CC(=O)Nc1ccc(-c2csc(Nc3cccc(C)c3)n2)cc1 4623142 SIJXKWDMHOWAQB-UHFFFAOYSA-N 323.421 4.821 0 40 DJAB Cc1cc(C)cc(C(=O)N(c2ccccn2)[C@@H](C)c2ccco2)c1 4869219 BNIHVPWNNMNBTB-INIZCTEOSA-N 320.392 4.699 0 40 DJAB Cc1oc(-c2ccc(Cl)cc2Cl)cc1C(=O)NC(C)C 5033073 UGMPIVWKIQUITJ-UHFFFAOYSA-N 312.196 4.700 0 40 DJAB COc1ccc2cc(C(=O)Nc3ccc4ccccc4c3)[nH]c2c1 5347740 CQSPUFYULVWUKU-UHFFFAOYSA-N 316.360 4.582 0 40 DJAB CC[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 13811087 RZDFPYZZSZSFRV-SJLPKXTDSA-N 312.800 4.620 0 40 DJAB C1=C(c2ccccc2)CCN(Cc2coc(-c3ccccc3)n2)C1 14165514 NYNVSOXVGABSMD-UHFFFAOYSA-N 316.404 4.631 0 40 DJAB Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1 18192754 KQKZBILGPDPYLZ-UHFFFAOYSA-N 300.155 4.771 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)cc1 20045565 ZAJWYUJFFSJQLE-HNNXBMFYSA-N 324.207 4.790 0 40 DJAB Cc1ccc(-c2nc(-c3ccc4[nH]c(=O)oc4c3)cs2)c(C)c1 20677774 YBNOUQSIAWTXQS-UHFFFAOYSA-N 322.389 4.528 0 40 DJAB Cc1ccc(N(Cc2ccco2)C(=O)c2ccc(Cl)o2)cc1 23270917 BXJISGNAVHAFPR-UHFFFAOYSA-N 315.756 4.681 0 40 DJAB O=C(Nc1ccc2ccccc2c1)[C@@H]1CCCc2ccccc21 24833834 GWPPJVFJUBCOMA-HXUWFJFHSA-N 301.389 4.898 0 40 DJAB Cc1ccc(C(=O)c2ccc(Br)cc2C)c(C)c1 36829425 FVWLDTYDFHLURZ-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB CC[C@@H](C)c1ccc2oc(-c3ccc(-n4cnnc4)cc3)nc2c1 40542227 HPFAHJDVJMBTQR-CYBMUJFWSA-N 318.380 4.589 0 40 DJAB CCc1cccc2c(Nc3ccccc3C(=O)O)cc(C)nc12 78401602 NOBRXFNMFZHUJG-UHFFFAOYSA-N 306.365 4.547 0 40 DJAB C[C@H](NC(=S)N1CCC[C@@H]1c1cccs1)c1ccccc1 84656602 YYDWGKLABCWICM-DZGCQCFKSA-N 316.495 4.521 0 40 DJAB Cc1cccc(CN[C@@H](CSC(F)(F)F)CC(C)C)c1 95918346 LMTGOVBBBUNCHC-CQSZACIVSA-N 305.409 4.752 0 40 DJAB Cc1nc(CSCc2ccc(Br)s2)oc1C 97166050 CAXHBGMBHSGFGK-UHFFFAOYSA-N 318.261 4.549 0 40 DJAB O=C(Oc1ccccc1)N1[C@@H]2C=C(c3ccccc3)C[C@@H]1CC2 104228836 WPQOQSWPWMWHQZ-ROUUACIJSA-N 305.377 4.506 0 40 DJAB COc1ccc2nc(Nc3ccc(Cl)cc3F)sc2c1 105686512 FFOBQVINNXJIRL-UHFFFAOYSA-N 308.765 4.841 0 40 DJAB CSc1ccccc1NC(=O)C1(c2ccccc2)CCCC1 222961570 ZJCOTDKHJHKRKK-UHFFFAOYSA-N 311.450 4.859 0 40 DJAB CC[C@@H](NC(=O)CCc1ccccc1)c1ccc2c(c1)CCCC2 223022795 XLPGPAOYPKXAGY-OAQYLSRUSA-N 321.464 4.766 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCC1=CCCCC1 224473170 HUZXSABJHPMSIJ-INIZCTEOSA-N 323.889 4.827 0 40 DJAB O=C(C=C(c1ccccc1)c1ccccc1)Oc1ccccc1 1646493 STGOLAFJMXBRLY-UHFFFAOYSA-N 300.357 4.724 0 40 DJAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3[C@@H]1CC(C)=C(C)C[C@@H]1C 1824688 NNRHSNHZPUZQPQ-NQYLQCIDSA-N 324.468 4.746 0 40 DJAB CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 2753011 RSEBUJYONFJLKO-UHFFFAOYSA-N 319.404 4.559 0 40 DJAB CC(C)c1ccc(CNc2ncc(-c3ccc(F)cc3)n2C)cc1 4678475 NRDOBFNCFFSKJG-UHFFFAOYSA-N 323.415 4.962 0 40 DJAB O=C(OCc1ccc(F)cc1)c1ccccc1Nc1ccccc1 6269701 UOKVHIPQZGDCCS-UHFFFAOYSA-N 321.351 4.926 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)cc1C 8481152 KAYMRLGALJUXLS-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB CC1(C)c2sc(=S)[nH]c2Sc2[nH]c(=S)sc21 12580519 HWSBQJGYUPZAGN-UHFFFAOYSA-N 304.512 4.715 0 40 DJAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccoc3C)n2)c1 12824671 XGVYYUMWAUZQIB-UHFFFAOYSA-N 312.394 4.581 0 40 DJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1 13710210 HHGIPPQKQAPFRC-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB Cc1cc(C)cc(N(C(=O)Nc2ccccc2)C2=NCCC2)c1 17010538 XIODUDXCRTZVFU-UHFFFAOYSA-N 307.397 4.534 0 40 DJAB Cc1noc(C)c1C(=O)Nc1ccc(SC2CCCC2)cc1 30183990 FTDJBXLBJFPNCN-UHFFFAOYSA-N 316.426 4.578 0 40 DJAB Cc1occc1C(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 32739316 HGBFRTFYFVALKA-CQSZACIVSA-N 305.377 4.746 0 40 DJAB CCn1cc(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21 32784559 UXSPNLCSFKDIKA-UHFFFAOYSA-N 316.763 4.706 0 40 DJAB COc1ccccc1[C@H](C)N(C)C(=O)Nc1ccc(C)c(C)c1 40095481 VAAJPWMRAHAWCW-HNNXBMFYSA-N 312.413 4.537 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2ccc(Cl)cc2Cl)c1 44880338 WOWNDIOTXIVSHE-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB Cc1c(F)cccc1NC(=O)Nc1ccccc1Br 51354535 ITMPVOVTMAQWJO-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB O=[S@](Cc1ccc(Cl)cc1)Cc1c(F)cccc1Cl 58201658 QJBRIMXNZVNLJM-IBGZPJMESA-N 317.212 4.581 0 40 DJAB CC(C)(C)c1ccc(CNc2ccc(Br)cn2)cc1 258659474 BOIKVCFJMAQOEH-UHFFFAOYSA-N 319.246 4.754 0 40 DJAB O=C(NCc1ccc(-c2ccsc2)o1)c1ccccc1Cl 575609727 FUDRCBXOFJXFQZ-UHFFFAOYSA-N 317.797 4.592 0 40 DJAB O=C(c1ccccc1)[C@H](Sc1ccccn1)c1ccccc1 523521 PAYMAMGOURTVBL-LJQANCHMSA-N 305.402 4.798 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1cccc(Br)c1 580894 AKJDICBSVTZXAZ-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB C[C@@H]1C[C@@H](C)OP(=O)(Oc2ccc(Cl)cc2Cl)O1 1671015 FSFXGQRPEMGPHI-HTQZYQBOSA-N 311.101 4.694 0 40 DJAB CC1=C[C@@H](C)[N+](c2ccc(C)cc2)=C(O)N1c1ccc(C)cc1 1786744 AOHKPCTVWHSLAP-MRXNPFEDSA-O 307.417 4.674 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc2c1CCCC2 3241583 PEGDTMNKYMLKOZ-JLHYYAGUSA-N 311.812 4.871 0 40 DJAB Fc1cccc(Cl)c1CSc1ncnc2ccccc12 3253557 VJYOCCCFSCOJOG-UHFFFAOYSA-N 304.777 4.715 0 40 DJAB C/C=C/c1ccc(OCC(=O)c2cc(C)ccc2C)c(OC)c1 3331588 PAGODICOYIAATL-AATRIKPKSA-N 310.393 4.607 0 40 DJAB CC(C)Oc1ccc(C(=O)Nc2cccc3ccccc23)cc1 3549096 OUWKAWKZRFRIQL-UHFFFAOYSA-N 305.377 4.879 0 40 DJAB CC[C@@H](C)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21 6294586 VRXLHCZYSHBJBV-OAHLLOKOSA-N 308.425 4.682 0 40 DJAB Oc1ccc(C2(c3ccc(O)cc3)C3CC4CC(C3)CC2C4)cc1 6535468 WEFHJJXWZHDCCM-UHFFFAOYSA-N 320.432 4.840 0 40 DJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2cccc(Cl)c2C)c1 13710417 UOIKRJHRUBAULI-CQSZACIVSA-N 317.816 4.671 0 40 DJAB FC(F)(F)c1ccc(-c2noc(CCc3ccccc3)n2)cc1 17054502 IBVIYTUTKJURFP-UHFFFAOYSA-N 318.298 4.541 0 40 DJAB CCC(=O)Nc1ccc([C@@H](C)NCc2ccccc2Cl)cc1 30640391 LDEBDUWGHXNMMZ-CYBMUJFWSA-N 316.832 4.539 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1c(C)cccc1C 44845396 LKKROSHKLIUBRM-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1cccc(F)c1 44884676 QMQSGQUZPSBQBS-SFHVURJKSA-N 323.367 4.775 0 40 DJAB CCOc1ccc([C@H]2COc3cc(Cl)ccc3N2)cc1Cl 96531248 POWBSBYXTJSSOI-CQSZACIVSA-N 324.207 4.938 0 40 DJAB Cc1cc(C)c(NC(=O)COc2ccc3c(c2)CCCC3)c(C)c1 96586360 HFONKEBGKQBBMB-UHFFFAOYSA-N 323.436 4.508 0 40 DJAB Fc1ccc2nc(-c3c(F)c(F)c(F)c(F)c3F)sc2c1 216749799 IPRILEMZCPJRTH-UHFFFAOYSA-N 319.229 4.798 0 40 DJAB CC[C@H](NC(=S)Nc1ccc(F)cc1F)c1ccccc1C 225757551 STGBIPVKOPOAEC-HNNXBMFYSA-N 320.408 4.711 0 40 DJAB CN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C1CCCCC1 257280378 OKPPTOAERRHVKW-UHFFFAOYSA-N 323.436 4.816 0 40 DJAB CCOc1ccc(CNc2cccc(C)c2)cc1Br 409114172 CYWBRFKSBJHLOF-UHFFFAOYSA-N 320.230 4.768 0 40 DJAB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccccc1 557416 CINDUCRWZBHKCS-BQYQJAHWSA-N 322.191 4.654 0 40 DJAB Cc1ccc(C(=O)Nc2cccc3ccc(C)nc23)c(Cl)c1 4736797 OHKKZVKBBADCNB-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)N[C@@H](C)c1ccccc1 8382752 MQSKCJABAFUVNR-HNNXBMFYSA-N 319.404 4.730 0 40 DJAB C[C@@H](Oc1ccccc1Cl)c1nnc(-c2cccs2)o1 8392557 SXVSESIMWYEYID-SECBINFHSA-N 306.774 4.592 0 40 DJAB C[C@H](NC(=O)C(C)(C)c1ccccc1)c1ccc2ccccc2c1 12749750 JGQFKZDMRKZHJD-INIZCTEOSA-N 317.432 4.995 0 40 DJAB COc1ccc(-c2nc(C)c(-c3ccccc3)s2)cc1OC 12846951 BNXAHCGWEWDLPV-UHFFFAOYSA-N 311.406 4.803 0 40 DJAB Cc1sc(-c2ccco2)nc1C(=O)Oc1ccc(Cl)cc1 12989895 MXAPVBAFZROFKN-UHFFFAOYSA-N 319.769 4.584 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc3ccccc3c2)c(C)c1 13689031 FFXQHJBPGDPQAM-INIZCTEOSA-N 319.404 4.863 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)[C@@H](C)Sc2ccccc2)c(C)c1 20105334 XCNWFCWEGQEULC-HZPDHXFCSA-N 313.466 4.661 0 40 DJAB Cc1c(C(=O)Nc2ccccc2C(C)C)cnn1-c1ccccc1 21973359 UEQWKLXPPYCQSL-UHFFFAOYSA-N 319.408 4.556 0 40 DJAB CCc1cccc(C)c1NC(=O)Cc1ccc(-n2cccc2)cc1 24574386 WZPYWCNGGBRFGY-UHFFFAOYSA-N 318.420 4.529 0 40 DJAB Cc1ccccc1-c1cc(C(=O)Nc2cccc(Cl)c2)no1 46085571 ULSMMOFFPVEHAS-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB O=C(Nc1ccc(O)cc1)c1ccc(-c2ccc(F)cc2)s1 60795125 CJNKSLXCYHHVJF-UHFFFAOYSA-N 313.353 4.512 0 40 DJAB CC(C)(C)OC(=O)N1CCCC[C@H]1c1cnc2ccccc2c1 72219594 YMCPZLZMTDHHHF-KRWDZBQOSA-N 312.413 4.697 0 40 DJAB Cc1cc(C(=O)NCc2ccccc2-c2ccsc2)c(C)o1 96383216 UMCDMQNOGVLUMS-UHFFFAOYSA-N 311.406 4.555 0 40 DJAB CC1(C)CC2=Nc3ccccc3N[C@@H](c3ccccn3)C2=C(O)C1 100630158 BHSLJCDDAYDDPR-IBGZPJMESA-N 319.408 4.953 0 40 DJAB Cc1c(Cl)cccc1NC(=O)Cc1cccc2ccccc12 361827 IIHXOINAHRXGHY-UHFFFAOYSA-N 309.796 4.983 0 40 DJAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(C)o3)n2)c1 371511 VIYACQSSJUIWFO-UHFFFAOYSA-N 312.394 4.581 0 40 DJAB CCCCc1ccc2nc(NC(=O)c3ccccc3)sc2c1 2177839 DWMGEJJOTKLRSI-UHFFFAOYSA-N 310.422 4.891 0 40 DJAB C[C@H](NC(=S)Nc1ccccc1Cl)c1ccc(F)cc1 3341781 WXCWGMHJSHPMRG-JTQLQIEISA-N 308.809 4.527 0 40 DJAB C[C@@H]1C[P@@](=O)(Cc2ccccc2)[C@@](C)(c2ccccc2)C1=O 5340511 ODFHIHCGDQZOIZ-QOEFQVSFSA-N 312.349 4.684 0 40 DJAB CCOc1ccccc1NC(=O)Cc1coc2cc(C)cc(C)c12 6809781 XBTAJSNPGIESCU-UHFFFAOYSA-N 323.392 4.630 0 40 DJAB Cc1cccc(C)c1NC(=O)CN[C@H](C)c1ccc(C(C)C)cc1 6929287 SXYGVUVSBXIGJD-QGZVFWFLSA-N 324.468 4.716 0 40 DJAB Cc1cc(C(=O)Nc2ccc(F)cc2Cl)c2ccccc2n1 15010600 KFPUDUDIVNZVGX-UHFFFAOYSA-N 314.747 4.588 0 40 DJAB CC(C)(C)[C@@H]1CCc2nc(NC(=O)c3cccs3)sc2C1 20897401 FWHPDCOFHWSWRH-SNVBAGLBSA-N 320.483 4.608 0 40 DJAB Cc1ccc(NCc2coc(-c3cccs3)n2)cc1Cl 32753215 QXBOBMRSDWPLRJ-UHFFFAOYSA-N 304.802 4.977 0 40 DJAB Cc1ccc(-c2onc(C)c2C(=O)Nc2ccc(C)c(C)c2)cc1 35671921 NYWYLVHUKGTBMQ-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB COC(=O)c1cc(Nc2cc(C)cc(C)c2)c2cccc(F)c2n1 38486819 MSWFHSACPFBXOS-UHFFFAOYSA-N 324.355 4.521 0 40 DJAB Nc1cccc(Oc2ccnc3ccc(C(F)(F)F)cc23)c1 64875313 BHEPZVVMEBCHEA-UHFFFAOYSA-N 304.271 4.628 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2ccc(Cl)c(C)c2)c1 71325958 WISSPGVUMYXTBJ-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCCCS[C@@H](C)C(=O)Nc1ccc(N(CC)C(C)C)cc1 71794630 FLVNJUGPCKNRLX-HNNXBMFYSA-N 322.518 4.782 0 40 DJAB O=C(Nc1c(F)cc(F)cc1-c1ccccc1)[C@@H]1C[C@@H]1C1CC1 95409138 ZFDZWJROTMLNSJ-GDBMZVCRSA-N 313.347 4.616 0 40 DJAB N#Cc1c(Cl)cncc1-c1ccc(OCc2ccccc2)cc1 115368908 JCPADWPSCWPNRT-UHFFFAOYSA-N 320.779 4.853 0 40 DJAB Cc1ccccc1-c1nc2cc(Br)cc(Cl)c2[nH]1 216913465 MVNNXXFTERJAGM-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB Cc1ccccc1[C@H](NC(=O)NC1CCCCC1)c1ccccc1 225755758 IXYPDDDIDCWEPO-HXUWFJFHSA-N 322.452 4.716 0 40 DJAB CCc1ccc(-n2c(C)nnc2SCc2cccc(C)c2)cc1 409094045 CMDGDQQBOYKFFJ-UHFFFAOYSA-N 323.465 4.739 0 40 DJAB COc1ccccc1NC(=O)c1ccc(C2CCCCC2)cc1 56236 QPDHBQCBHBJZKQ-UHFFFAOYSA-N 309.409 4.995 0 40 DJAB O=C(Nc1nc2ccc3ccccc3c2s1)c1ccccc1 187432 VRZDFLCRGPDUNI-UHFFFAOYSA-N 304.374 4.702 0 40 DJAB Cc1cc(Br)c(NC(=O)c2ccccc2C)cc1C 1015671 DAGGCVXWBSILEU-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Cc1c(-c2ccc(C(F)(F)F)cc2)oc2ccccc2c1=O 2657893 AMGGAZVMCIXTJI-UHFFFAOYSA-N 304.267 4.787 0 40 DJAB Cc1nc2c(c(C)nn2-c2ccc(Cl)cc2)c2c1CCCC2 3426166 HXYDTIIIMPIMEQ-UHFFFAOYSA-N 311.816 4.570 0 40 DJAB C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21CCO1 4037953 CROBBBBBHHXVDQ-COXXTLHVSA-N 314.469 4.677 0 40 DJAB biogenic Cc1cccc(OCC(=O)Nc2cccc(Cl)c2Cl)c1C 4682377 MOUOIHJXQDAVDD-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CCOc1cccc(NC(=O)CCSc2ccc(C)cc2)c1 10294201 SQFZUCBPDKEKBV-UHFFFAOYSA-N 315.438 4.515 0 40 DJAB c1csc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)c1 13122523 XREICUDMBRWIFD-SFHVURJKSA-N 303.390 4.737 0 40 DJAB CC(=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 13543004 AURFZBICLPNKBZ-URZBOBFWSA-N 318.501 4.595 0 40 DJAB endogenous,in-man Cc1ccc(NC(=S)Nc2ccc(F)c(F)c2)cc1Cl 13787556 RSFDCDYXZOTZCH-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB COc1ccc2[nH]c(SCc3ccccc3Cl)nc2c1 16227792 FEJRWGFXULHOQG-UHFFFAOYSA-N 304.802 4.517 0 40 DJAB O=C(c1ccccc1)[C@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@H]12 16957834 POUGHTRFAOSGNI-MPGHIAIKSA-N 311.812 4.901 0 40 DJAB Cc1cc(C(=O)c2ccccc2)cnc1Sc1ccccc1 72222143 QNQQWKSZSQNMKQ-UHFFFAOYSA-N 305.402 4.772 0 40 DJAB C[C@@H](NC(=O)c1cc(C(C)(C)C)on1)c1cccc2ccccc12 72296576 SXMWCCIDSGPPHB-CYBMUJFWSA-N 322.408 4.616 0 40 DJAB C[C@@H](N[C@@H](CCCO)c1ccccc1)c1ccc(Cl)s1 95968363 FVEZKNAYLZWNMC-OCCSQVGLSA-N 309.862 4.566 0 40 DJAB Cc1ccc(CC(=O)NCCCc2ccc(C(C)C)cc2)cc1C 218812753 ISOQSDJGZNHCRT-UHFFFAOYSA-N 323.480 4.718 0 40 DJAB Cc1cc(OC(=O)c2cc3ccccc3o2)cc(C)c1Cl 118107 KRSUGHVMWXFUFV-UHFFFAOYSA-N 300.741 4.922 0 40 DJAB Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1 364720 XUPZNDPCCWJBQB-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1c(C)c2cc3c(c(C)c2oc1=O)O[C@@H](c1ccccc1)CC3 2129323 LFGTWKSMTSGXJC-GOSISDBHSA-N 320.388 4.785 0 40 DJAB biogenic O=C(CC1CCCCC1)NCc1ccc2[nH]c3c(c2c1)CCCC3 4138171 UBIALKHLICUQJN-UHFFFAOYSA-N 324.468 4.633 0 40 DJAB Fc1ccc(CN2CCC(Nc3ccccc3Cl)CC2)cc1 4817067 PHLAFQBDKKSPAY-UHFFFAOYSA-N 318.823 4.556 0 40 DJAB Cc1ccccc1Oc1ccc(NCc2ccc(C(=O)O)o2)cc1 8702222 ZBRQJKCFEDNPTG-UHFFFAOYSA-N 323.348 4.691 0 40 DJAB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(F)cc4)cc3c2C1 12806985 ODSXXBVWSGQWCR-GFCCVEGCSA-N 322.383 4.684 0 40 DJAB O=C(NCCC1CCCCCC1)c1ccc(Br)cc1 13674085 VRZOVBAEDCTSQV-UHFFFAOYSA-N 324.262 4.539 0 40 DJAB C[C@@H]1C[C@H]1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 16303312 QOMGIXVWKMTGDT-BXUZGUMPSA-N 301.773 4.727 0 40 DJAB Cc1noc2c1N=C(c1ccc(F)cc1)C[C@H](c1ccccc1)C2 19872798 QVMKHXBCRNKZRA-INIZCTEOSA-N 320.367 4.973 0 40 DJAB CC(C)C[C@@]1(C)Nc2ccccc2C(=O)N1Cc1ccccc1 20636642 XTPWSKYTISJTRW-FQEVSTJZSA-N 308.425 4.517 0 40 DJAB Cc1cccc2sc(C(=O)Nc3ccccc3O)c(Cl)c12 24926517 GYKDPPOHMXTNSL-UHFFFAOYSA-N 317.797 4.821 0 40 DJAB COc1ccc(NC(=O)CSc2cccc3ccccc23)cc1 32691558 WJBLFWCKAYGDHW-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB CC(C)(C)c1cnc(CSc2nc3ccc(Cl)cc3[nH]2)o1 32809553 XYGLFHWYIYHXHC-UHFFFAOYSA-N 321.833 4.794 0 40 DJAB CCCCn1nc(C)c(CNC[C@@H](C)c2ccccc2)c1Cl 61013314 DOTNOCQDZXTLCN-CQSZACIVSA-N 319.880 4.538 0 40 DJAB CCCN1CCCC[C@H]1c1ccc(N(C(C)C)C(C)C)nc1 72212975 XGNDEQDBUGGSQS-SFHVURJKSA-N 303.494 4.642 0 40 DJAB COCc1nc(CNc2cccc(CSC(C)C)c2)cs1 95429267 UAJUZLNTLMREGZ-UHFFFAOYSA-N 322.499 4.543 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)cc1 222944580 SHZZVPVPSXMQHQ-INIZCTEOSA-N 317.816 4.753 0 40 DJAB CC[C@H](NC(=O)c1cc2ccccc2o1)c1ccc(OC)c(C)c1 225618173 QWWWDDZGMHZKSN-INIZCTEOSA-N 323.392 4.631 0 40 DJAB CCOc1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1 226291292 WVTIVPVVISAZLZ-NRFANRHFSA-N 304.389 4.834 0 40 DJAB CO[C@@H]1CC(=O)[C@]2(C)CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]12 254866377 GWAKYNSFMRTRCV-KOCLDHPWSA-N 304.474 4.613 0 40 DJAB CCOc1ccccc1/C=C1\C(=O)N(CC(C)C)c2ccccc21 409112686 FUTYTONMFMKOHK-AQTBWJFISA-N 321.420 4.629 0 40 DJAB Cc1ccc2cccc(OC(=O)c3cc4ccccc4o3)c2n1 108702 IABBGUXYEWWRFY-UHFFFAOYSA-N 303.317 4.509 0 40 DJAB O=C(O)c1cccc2c1N[C@H](c1ccccc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21 117653 PDTXZAZUEFJOMH-AQQQZIQISA-N 319.404 4.681 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)c1 281569 OXYMQVGPRWTGEZ-GFCCVEGCSA-N 305.830 4.768 0 40 DJAB COc1ccccc1NC(=O)c1ccc(Oc2ccccc2)cc1 3481821 VNTJFASJKKGTDN-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB CCOc1ccc2nc(-c3nc4ccccc4s3)sc2c1 4200220 SARCPOGLQUMQFK-UHFFFAOYSA-N 312.419 4.972 0 40 DJAB CCOc1cc(/C=C/c2nc3cc(Cl)ccc3o2)ccc1O 8321217 VUTHVMAYHDBFIG-XBXARRHUSA-N 315.756 4.756 0 40 DJAB Cc1nc2c3cc(Cl)ccc3n(Cc3cccnc3)c2s1 9302834 PPCOJGZXBLHEJX-UHFFFAOYSA-N 313.813 4.656 0 40 DJAB Cc1cc(C)cc(N2C(=O)CS[C@H]2c2cccc(Cl)c2)c1 17198307 NTMBXNCEJARYSN-KRWDZBQOSA-N 317.841 4.735 0 40 DJAB C[C@@H](NC(=O)c1cc(F)c(Cl)cc1Cl)c1ccccc1 17334480 ZBMREZBVUYVIBL-SECBINFHSA-N 312.171 4.624 0 40 DJAB CCOC(=O)c1ccc(Oc2ccc(-c3ccccc3)cc2)nc1 25067024 GBXPNMCDGFNZLK-UHFFFAOYSA-N 319.360 4.718 0 40 DJAB Cc1c(-c2nc3cc(C(C)C)ccc3o2)cccc1-n1cnnc1 45920656 WTLXHFKXIBWJKG-UHFFFAOYSA-N 318.380 4.507 0 40 DJAB Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)c(F)c1 51354238 MHLNOZLECHRVOA-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB C[C@H](c1ccccc1F)N(C(=S)NC1CCCCC1)C1CC1 66008307 UCLZLYOMOGPOLY-CYBMUJFWSA-N 320.477 4.558 0 40 DJAB Cc1cccc(CC(=O)NCc2ccccc2-c2ccsc2)c1 96122885 PVONGPRPZAQPGB-UHFFFAOYSA-N 321.445 4.582 0 40 DJAB CCCCc1ccc(NC(=O)c2cnc(C(C)C)nc2C)cc1 222574003 BMAFDRBPWSHTNG-UHFFFAOYSA-N 311.429 4.503 0 40 DJAB Cc1ccc(C)c(C[C@H](Sc2ccc(Cl)cc2)C(=O)O)c1 225029602 XYRAYPDBMWDFSA-INIZCTEOSA-N 320.841 4.745 0 40 DJAB CC[C@@H](NC(=S)Nc1cccc(F)c1)c1ccc(C)cc1C 225715006 RRNHKEVHHRRKHK-QGZVFWFLSA-N 316.445 4.880 0 40 DJAB Cc1ccc(C)c(NC(=O)COc2cc(C)ccc2C(C)C)c1 38587 XXQQYQHMVJMOPW-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB CC(C)(C)c1ccc(CN2C(=O)CCCc3ccccc32)cc1 1386968 WLLFVHIHKAGLFS-UHFFFAOYSA-N 307.437 4.854 0 40 DJAB O=C(Nc1ccccc1)C(Cl)(c1ccccc1)c1ccccc1 1707500 OCQBTBQQWIHBEM-UHFFFAOYSA-N 321.807 4.808 0 40 DJAB Clc1ccccc1CNc1ncnc2c1oc1ccccc12 3284272 LJTAERQHCOKCHQ-UHFFFAOYSA-N 309.756 4.642 0 40 DJAB O=C(Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 4600397 GOGJPOMUWFCFMO-UHFFFAOYSA-N 321.351 4.657 0 40 DJAB Cc1cc(C)cc(C(=O)N[C@H](C)c2ccc(CC(C)C)cc2)c1 6638699 CNIGPINQPIBSQP-QGZVFWFLSA-N 309.453 4.993 0 40 DJAB O=C(CSc1ccc(Cl)cc1)c1c[nH]c2ccccc12 7653814 UXNHFZRBIXPKCZ-UHFFFAOYSA-N 301.798 4.796 0 40 DJAB Cc1ccccc1[S@](=O)C(c1ccccc1)c1ccccc1 8614507 LZSWEPBCCMDOHG-JOCHJYFZSA-N 306.430 4.892 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1cc(C)cc(C)c1 11637197 LSNHQDVQBUFBTO-IBGZPJMESA-N 311.425 4.716 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)c1 13708866 BGVXSKUXGJPYBR-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)Nc1cccc(Cl)c1F 14935346 SRTLSINCQAQULL-UHFFFAOYSA-N 316.763 4.532 0 40 DJAB Cc1nc2ccccc2nc1CNc1cc(Cl)ccc1Cl 16265208 UAAANJMSGFHWAG-UHFFFAOYSA-N 318.207 4.857 0 40 DJAB Cc1ccc(NC(=O)N2CCc3sccc3[C@@H]2C)cc1Cl 17743190 XUEXZLHFPIGPMD-NSHDSACASA-N 320.845 4.861 0 40 DJAB O=C(CCc1ccc(Cl)cc1)Nc1cccc(Cl)c1F 21974001 ZXQCEGKVZNBMJH-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB Cc1ccccc1[C@@H](NC(=O)C1CCCCC1)c1ccccc1 22527325 NAYFIOBSTZDQAD-FQEVSTJZSA-N 307.437 4.781 0 40 DJAB OC1=Nc2c(ncn2-c2ccccc2Cl)[C@@H](c2ccccc2)C1 36354050 IODRMUGMDLLCTK-CYBMUJFWSA-N 323.783 4.649 0 40 DJAB O=C(c1cc2ccccc2o1)N1CCCCC[C@@H]1c1ccncc1 49764682 GPCVJWPAWGBNSM-QGZVFWFLSA-N 320.392 4.585 0 40 DJAB O=C(Nc1cccc2ccccc12)N1CCC(n2cccc2)CC1 58190653 FBDNBIUMLVUKCK-UHFFFAOYSA-N 319.408 4.510 0 40 DJAB CN1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 72348563 QMZFULKHSQHCKF-AWEZNQCLSA-N 320.358 4.577 0 40 DJAB Oc1ccc(C2(c3ccc(O)cc3)C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)cc1 113065855 WWCSTJWKTAXUGJ-ZQEFQCJFSA-N 320.432 4.840 0 40 DJAB Cc1ccc(Br)cc1Nc1nc2ccccc2o1 199811813 YTCIOMHGLLFJPP-UHFFFAOYSA-N 303.159 4.642 0 40 DJAB CCc1ccccc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 222549352 MXADTEVAKSIOJP-HNNXBMFYSA-N 323.436 4.534 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCC1=CCCCC1 223377732 RPHREIDMGQQRGP-VQHVLOKHSA-N 310.224 4.623 0 40 DJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2cccc(F)c2)c1 223643590 VVFBZNVFPVNJBJ-CQSZACIVSA-N 315.388 4.664 0 40 DJAB CCCCc1ccc(Nc2ccc(N)cc2C(=O)OCC)cc1 225493101 JEJJWTRFEFBHDN-UHFFFAOYSA-N 312.413 4.532 0 40 DJAB Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccco2)cc1 411334 AGKLYFYWJVMJEW-UHFFFAOYSA-N 301.349 4.503 0 40 DJAB CC(C)Oc1ccc(CNCC[C@H](c2ccco2)C(C)C)cc1 2104434 MGXRJIVFQMYICW-IBGZPJMESA-N 315.457 4.986 0 40 DJAB biogenic Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)s1 3335472 DTKMJNXKFGOKHR-UHFFFAOYSA-N 307.418 4.576 0 40 DJAB Cc1ccc(CC(=O)N[C@H](C)c2ccc3ccccc3c2)cc1C 6652089 COSWNKZSFSTEHI-QGZVFWFLSA-N 317.432 4.877 0 40 DJAB O=C(Nc1ccc(-c2nccs2)cc1)c1cccc(Cl)c1 7684048 ZXQWSEBEXMKGIQ-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB CCOc1ccc2ccccc2c1CNCc1ccc(F)cc1 8325138 LCRACKMGRGTYMV-UHFFFAOYSA-N 309.384 4.667 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(Cl)cc1 11637160 ULWWNYAFVLEJOF-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB O=C(Nc1cccc(Cl)c1)N[C@H]1CCSc2ccccc21 12888280 JASFOSZCKSJXBG-AWEZNQCLSA-N 318.829 4.699 0 40 DJAB CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 13408581 SPKGPDRGORWGNP-DGWDJNBYSA-N 318.501 4.739 0 40 DJAB O=C(Nc1ccc(Cl)cc1)Nc1ncc(Cl)cc1Cl 16428417 IGGKAYSCMHGIJX-UHFFFAOYSA-N 316.575 4.686 0 40 DJAB O=C(c1cccs1)N(Cc1ccco1)c1cccc(Cl)c1 27795725 OZBGUPRNMDHYHL-UHFFFAOYSA-N 317.797 4.842 0 40 DJAB C[C@H](c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 48651149 WZWOBNDNPDXZNT-SNVBAGLBSA-N 315.221 4.528 0 40 DJAB CSc1ccc([C@H]2SCC(O)=Nc3ccsc32)cc1 71281142 FMZACMQCGBPAFT-CYBMUJFWSA-N 307.465 4.894 0 40 DJAB CCCCN1CCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1 72214203 SPLFPSQYVNDFNR-LJQANCHMSA-N 309.457 4.787 0 40 DJAB CC(C)c1ccc(CCCNC(=O)c2cccc(Cl)c2)cc1 78578946 OXRFIMBGISEWDN-UHFFFAOYSA-N 315.844 4.826 0 40 DJAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)N[C@H](C)C(C)(C)C 95958728 RBJGIWVBFVKJSF-CHWSQXEVSA-N 302.418 4.570 0 40 DJAB CC(C)c1ccc(NC(=O)COc2cccc3c2CCCC3)cc1 223634398 QQECPNPUXRFIAZ-UHFFFAOYSA-N 323.436 4.706 0 40 DJAB CCc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1 409106720 TWJDPHCJSLOWNZ-DHDCSXOGSA-N 317.310 4.761 0 40 DJAB Fc1cccc(Nc2nc(-c3ccccn3)nc3ccccc23)c1 522060 WDAQVBWLIWUDKH-UHFFFAOYSA-N 316.339 4.575 0 40 DJAB COc1ccc(CCC(=O)c2ccc(Cl)cc2Cl)cc1 2516580 IGUQTMCYYSKTHT-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1ccccc1-c1nnc(S[C@@H](C)c2ccccc2)n1C 5859043 JXGUIPFSUHMLJA-AWEZNQCLSA-N 309.438 4.644 0 40 DJAB O=C(NC(c1cccs1)c1cccs1)[C@H]1CC12CCCC2 72310258 QGOBIMHRKAJUQN-GFCCVEGCSA-N 317.479 4.596 0 40 DJAB C[C@H](CNC(=O)c1ccc(C2CCCCC2)cc1)c1ccncc1 72314214 MFPSGUBEBRMFGX-MRXNPFEDSA-N 322.452 4.663 0 40 DJAB O=C(Nc1ccccc1F)[C@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 80344057 ITWMCASWIOBGOJ-STQMWFEESA-N 324.182 4.875 0 40 DJAB Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)OC(=O)[C@H]1C[C@@H]1C 84064650 QDFZTUJCVDMTAP-CHIMOYNISA-N 319.401 4.518 0 40 DJAB CC[C@@H](c1ccccc1)N1CCC(c2ccnc(C(C)C)n2)CC1 89947886 UIUJUIANKTZTOE-FQEVSTJZSA-N 323.484 4.931 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2c(C)cccc2C)cc1 113969750 GCRIVHGJKOOBRV-GOSISDBHSA-N 311.425 4.662 0 40 DJAB CCCN(c1ccccc1Oc1ccccc1)[C@@H](CC)C(=O)O 225006870 FZVIPSSMWPIANT-INIZCTEOSA-N 313.397 4.559 0 40 DJAB Cc1cccc(CCCNC(=S)Nc2cc(C)ccc2C)c1 225390558 CRSBBCGTUNBQNN-UHFFFAOYSA-N 312.482 4.531 0 40 DJAB Clc1ccc(CN(Cc2ccccc2)Cc2ccccc2)cn1 306299521 FPGFROFAJIPMET-UHFFFAOYSA-N 322.839 4.937 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NC1CCCCCCC1 408681748 RWCPVIQOUKYWBM-KRWDZBQOSA-N 323.864 4.727 0 40 DJAB Clc1ccc(Oc2ccccc2OCC[C@H]2CCCN2)cc1 585265811 QSHRURZZHICHJR-OAHLLOKOSA-N 317.816 4.653 0 40 DJAB O[C@H](C[C@@H](Nc1ccccc1)c1ccccc1)c1ccccc1 977148 UTTCNVQWHANTRK-NHCUHLMSSA-N 303.405 4.964 0 40 DJAB Cc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1 1574395 XBBQSWCRLAAIBM-UHFFFAOYSA-N 316.404 4.906 0 40 DJAB Cc1ccc(-c2oc3cc(C)ccc3c(=O)c2OC(C)C)cc1 1907677 GDINYKUCYKCHCJ-UHFFFAOYSA-N 308.377 4.864 0 40 DJAB CC(=O)c1cccc(NC(=O)C2CCC(C(C)(C)C)CC2)c1 2618114 FFEABHRORNHCLN-UHFFFAOYSA-N 301.430 4.680 0 40 DJAB C[C@]12Cc3ccccc3O[C@@]1(c1cccs1)C2(Cl)Cl 4686077 OCKXTBSFLRCIAI-UONOGXRCSA-N 311.233 4.772 0 40 DJAB O=C(NC[C@H](c1ccccc1)C1CCCCC1)c1cccs1 4744120 GCWZMHQNWDKPMI-QGZVFWFLSA-N 313.466 4.842 0 40 DJAB Cc1ccc(C(=O)N(c2ccccn2)[C@H](C)c2ccco2)cc1C 4869248 ISBMNVZQCTVDLU-MRXNPFEDSA-N 320.392 4.699 0 40 DJAB CCOc1ccc(Cl)cc1CNC1C2CC3CC(C2)CC1C3 8324491 FVVZNUYOMLCZHU-UHFFFAOYSA-N 319.876 4.653 0 40 DJAB CCCCCNc1cc(C)nc2c(-c3ccc(C)cc3)cnn12 10383634 USIHSDJSXADVAA-UHFFFAOYSA-N 308.429 4.615 0 40 DJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)c1 13710414 LHNZTUCUHYXGPY-CQSZACIVSA-N 317.816 4.671 0 40 DJAB CN(C)c1ncccc1-c1nc2cc(Cl)c(Cl)cc2s1 20218893 LPVYKYYWRRHJPM-UHFFFAOYSA-N 324.236 4.731 0 40 DJAB Cc1cc(SCc2ccc(Cl)nc2)nc2ccccc12 23374679 MYPBZZDDGRWNQL-UHFFFAOYSA-N 300.814 4.884 0 40 DJAB N[C@H](Cc1ccc(Cl)cc1)c1ccc(F)c(C(F)(F)F)c1 43566707 ZLBXMMSSMSOQCX-CQSZACIVSA-N 317.713 4.740 0 40 DJAB Clc1ccc(CSc2ccc3c(c2)OCCCO3)s1 95946517 UIULXZJDMQNSAD-UHFFFAOYSA-N 312.843 4.855 0 40 DJAB O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@H](c1ccccc1)N2 101264066 PEIGAFLQZLAFNK-MNNRLQOHSA-N 319.404 4.681 0 40 DJAB C[C@H](NC(=O)CCc1cccc2ccccc12)c1ccc(F)cc1 222675520 XZNAMCFEBJGVQJ-HNNXBMFYSA-N 321.395 4.789 0 40 DJAB C[C@H](Sc1ccccc1)C(=O)NCc1ccc2ccccc2c1 222749084 NLVNWHOUKRTHTC-HNNXBMFYSA-N 321.445 4.637 0 40 DJAB CC[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc(OC)c(C)c1 222874888 JKIBHVFWZCFWBV-MRXNPFEDSA-N 317.816 4.538 0 40 DJAB CCC[C@@H](C(=O)OC)N1c2ccc(Cl)cc2C(C)=CC1(C)C 223218053 JEHCJOCKHPTVEX-INIZCTEOSA-N 321.848 4.684 0 40 DJAB Cc1ccc([C@@H](NC(=O)C2CCCC2)c2ccccc2)c(C)c1 224683727 UMHQBBXVHFQHDX-FQEVSTJZSA-N 307.437 4.699 0 40 DJAB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)cc1 225621892 LACFOUOEPOVRPU-DNVCBOLYSA-N 321.461 4.788 0 40 DJAB CSc1ccccc1C(=O)NC1(c2cccs2)CCCC1 390829598 ZZXCOSVFMYXCES-UHFFFAOYSA-N 317.479 4.669 0 40 DJAB CCCc1sc(=N)n(CC)c1-c1ccc(Cl)c(Cl)c1 408576189 TUAJHBNOEVWZEQ-UHFFFAOYSA-N 315.269 4.975 0 40 DJAB Fc1ccccc1[C@@H]1Nc2ccc(Cl)cc2[C@@H]2OCC[C@H]12 409189919 NOAFGZDLYPNQSE-OAUYIBNBSA-N 303.764 4.724 0 40 DJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 505740 TYOSOHSSZLHBSH-CYBMUJFWSA-N 317.816 4.871 0 40 DJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 580057 CSGSEPYLDFMFAJ-OAHLLOKOSA-N 323.314 4.502 0 40 DJAB O=C(Cc1ccccc1)c1ccccc1NC(=O)C1CCCCC1 1431420 ASMGQENQFLEXTN-UHFFFAOYSA-N 321.420 4.631 0 40 DJAB Cc1cccc(NC(=S)Nc2ccccc2Br)c1 2649586 HWGBMWNEHUDQJO-UHFFFAOYSA-N 321.243 4.566 0 40 DJAB CCc1cccc(C)c1NC(=O)CNc1cccc(Cl)c1C 3403009 CGLHFAKFVFQJRG-UHFFFAOYSA-N 316.832 4.570 0 40 DJAB COc1cc2c(cc1NC(=O)c1ccccc1)oc1ccccc12 3567037 QNRXZZJXWSFHQQ-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB biogenic CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C 5383366 BEMDNVDKNPNGEB-FHGGUGKYSA-N 314.469 4.724 0 40 DJAB CCCCCCOc1ccc(C(=O)Cc2ccccc2)c(O)c1 5418191 CXVNGMFRGZFZTG-UHFFFAOYSA-N 312.409 4.777 0 40 DJAB Cc1ccc(C(=O)CN(C2=NCCCC2)c2ccc(C)cc2)cc1 8411376 AMLDVMSUUPPRIJ-UHFFFAOYSA-N 320.436 4.575 0 40 DJAB COc1ccc(C)cc1NC(=O)CCc1ccc(C(C)C)cc1 10329342 RKLUXCQSYBWPKW-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB Cc1ccc([C@@H](c2c[nH]c3ccccc23)N(C)C(=O)C(C)C)cc1 15670875 FLBQMTQVBLHZPH-FQEVSTJZSA-N 320.436 4.680 0 40 DJAB c1ccc(-c2csc(SCc3nc4ccccc4[nH]3)n2)cc1 16493368 AFSGHYTYDZUXPH-UHFFFAOYSA-N 323.446 4.979 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C(C)C)cc1 20453973 QHTLROFWDPBBCB-IBGZPJMESA-N 311.425 4.915 0 40 DJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2cccc(Cl)c2)c1 44883946 FPZJRIFVTYSRTP-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1cc(C)c2oc(Nc3nc4ccc(F)cc4s3)nc2c1 57352981 GRBFWWUECUJEHY-UHFFFAOYSA-N 313.357 4.937 0 40 DJAB CC(C)n1ccc2ccc(C(=O)Nc3ccc4[nH]ccc4c3)cc21 85879029 QZYSOBPGOBXMPA-UHFFFAOYSA-N 317.392 4.956 0 40 DJAB biogenic O=C(Nc1cccs1)N1CCS[C@@H](c2cccs2)CC1 219531132 CQDBHARHIISDRA-GFCCVEGCSA-N 324.496 4.522 0 40 DJAB CCCOc1ccc2c(c1)c(CNC(C)C)c(C)n2CC(C)C 223770409 NKZZVKFISIXFTD-UHFFFAOYSA-N 316.489 4.893 0 40 DJAB S=C(NCCCc1cccc2ccccc12)Nc1ccccc1 225807913 YOESVQBPNMATSX-UHFFFAOYSA-N 320.461 4.759 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2ccccc2[C@H](C)CC1(C)C 260613232 FBBBPQFFZOUNCO-PBHICJAKSA-N 303.446 4.511 0 40 DJAB CCCN(c1ccccc1Sc1ccccc1)[C@H](C)C(=O)O 260677652 JRQAJVYWIDFVJA-CQSZACIVSA-N 315.438 4.527 0 40 DJAB Cc1ccsc1CCC(=O)N1[C@H]2CC[C@H]1CC(=C1CCC1)C2 1776001614 BRYMQFBSGCDXSV-IRXDYDNUSA-N 315.482 4.623 0 40 DJAB CCOc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 281810 ZYHGGLQAQYJKFQ-UHFFFAOYSA-N 309.409 4.536 0 40 DJAB CC[C@H](C)NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 381089 YAAZBTIUWHSGBB-HNNXBMFYSA-N 318.420 4.739 0 40 DJAB CCc1cccc(NC(=O)CSc2ccc(Cl)cc2)c1 3442183 WBTFHCHBEFKTCI-UHFFFAOYSA-N 305.830 4.633 0 40 DJAB COc1cc2c(-c3cc4ccccc4o3)cc(=O)oc2cc1C 4586212 ZDURGNAWDOSWAG-UHFFFAOYSA-N 306.317 4.523 0 40 DJAB biogenic CC[C@@H]1CCCCN1C(=O)c1sc2ccccc2c1Cl 4696236 RGRSEHFDGYTDJH-LLVKDONJSA-N 307.846 4.959 0 40 DJAB O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(F)c1F 5675921 XHHTWBIEUJTIKJ-UHFFFAOYSA-N 323.358 4.649 0 40 DJAB CC(C)CNCc1ccccc1OCc1ccccc1Cl 6883664 GOBRPPPOJCKOSX-UHFFFAOYSA-N 303.833 4.665 0 40 DJAB O=C(CCc1ccco1)Nc1ccccc1Oc1ccccc1 7734675 YQHJHNMKFLROAI-UHFFFAOYSA-N 307.349 4.643 0 40 DJAB c1ccc([C@H](Nc2ncnc3ccsc23)c2cccs2)cc1 12912760 ZEOBVNHFFGGSMF-HNNXBMFYSA-N 323.446 4.954 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc2ccccc2c1 13627220 RMAIFMMDVCOTDA-IBGZPJMESA-N 319.404 4.944 0 40 DJAB CC[C@H](NC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1 13931537 DNLRGQVJGPZUCI-HNNXBMFYSA-N 322.836 4.917 0 40 DJAB COc1ccc(-c2cc(Nc3ccc(C)cc3C)nc(C)n2)cc1 15859145 TZIQBBBMFZGGCJ-UHFFFAOYSA-N 319.408 4.821 0 40 DJAB CC(C)c1ccc(N2C(=O)CS[C@H]2c2ccccc2F)cc1 17198509 XAXCYYVRYRYJCZ-SFHVURJKSA-N 315.413 4.728 0 40 DJAB CCN(CC)c1ccc(NCCc2ccc(Cl)cc2)cc1 19738576 DTLJSXKJSJUXPB-UHFFFAOYSA-N 302.849 4.841 0 40 DJAB CC(C)(C)c1ccc(-c2cc(C3(C(=O)O)CCCC3)no2)cc1 72220617 JFLCRKKYWNVCJU-UHFFFAOYSA-N 313.397 4.536 0 40 DJAB Fc1c(Cl)cccc1OCc1ccc(Br)cc1 167225729 JKNCQYXGASSTGQ-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(CCCNC(=O)C2(c3ccccc3)CCCC2)cc1 223250460 RDJSXLCHMTVFML-UHFFFAOYSA-N 321.464 4.556 0 40 DJAB Cc1ccc(C[C@@H](Oc2cccc3ccccc23)C(=O)O)c(C)c1 225026460 CECWVCHPTLVHBL-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB CC[C@H](C)Oc1ccc(NC(=O)C(F)(F)F)c2ccccc12 225783125 LAYRVFTWZRZVOB-JTQLQIEISA-N 311.303 4.518 0 40 DJAB CSc1ccc(C(=O)CCc2ccccc2SC)cc1 2516606 UFZMMXPUOXVLTE-UHFFFAOYSA-N 302.464 4.946 0 40 DJAB Cc1cc(C)cc(C(=O)OCc2csc(-c3ccccc3)n2)c1 3272972 VLYDGTJMBAHTQD-UHFFFAOYSA-N 323.417 4.784 0 40 DJAB Nc1oc2ccc(Cl)cc2c(=O)c1-c1cccc2ccccc12 5031640 IOSUVDQJJDINSC-UHFFFAOYSA-N 321.763 4.849 0 40 DJAB O=C(/C=C/[C@@H]1CC=CCC1)Nc1nc(-c2ccccc2)cs1 6283321 KDJHZBBMXHQLKK-GCZGRYASSA-N 310.422 4.661 0 40 DJAB O=C(Cc1cccs1)Oc1ccc2oc3ccccc3c2c1 6476543 KPAGWEZUUAYKBS-UHFFFAOYSA-N 308.358 4.796 0 40 DJAB Cc1cc(C)c2c(CC(=O)Oc3ccc(Cl)cc3)coc2c1 6809792 FXRHAWNYUNYPKD-UHFFFAOYSA-N 314.768 4.851 0 40 DJAB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1C(C)C 8013080 WZBUVPQXLAAWDR-ODCIPOBUSA-N 324.350 4.546 0 40 DJAB O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccs1 9064351 PYDLYEYAQPBFAG-UHFFFAOYSA-N 320.845 4.644 0 40 DJAB Cc1nc(-c2cccs2)sc1C(=O)Nc1ccccc1F 12615867 UIUFUOJFHRLROI-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB CCCOc1cccc(C(=O)Nc2cccc3ccc(C)nc23)c1 13946248 QGMJWZCVAMDNNI-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB O=C1S/C(=C/c2ccc(Cl)s2)C(=O)N1c1ccccc1 14011417 OLFSCTBHNKGYAI-DHZHZOJOSA-N 321.810 4.642 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1 14123441 AFAXDUPOSKDVNM-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB CC[C@H](NC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)cc1 20048073 JJKZJTPMYINSHI-IBGZPJMESA-N 311.425 4.663 0 40 DJAB Cc1cc(C)c2oc(-c3cccc(Br)c3)nc2c1 22626451 WVEVDLVTZHXWOW-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB C[C@H](NC(=O)Nc1cc(F)ccc1F)c1ccccc1Cl 40097412 ZHBWFJQKQYNMPE-VIFPVBQESA-N 310.731 4.501 0 40 DJAB Clc1ccc2oc(Nc3nc4ccccc4s3)nc2c1 57352514 FEIWDZMHHUCEDR-UHFFFAOYSA-N 301.758 4.835 0 40 DJAB CCc1cc(N)cc2nc(-c3ccc(Cl)cc3Cl)oc12 73642602 IZKMCEFQMQZMSX-UHFFFAOYSA-N 307.180 4.946 0 40 DJAB COc1cc(C(=O)c2ccc(Oc3ccccc3)cc2)ccc1F 95917321 ROEQNQACQOGXHJ-UHFFFAOYSA-N 322.335 4.858 0 40 DJAB Cc1cc(O[C@H](C)C(=O)NC2CCCCCCC2)ccc1Cl 222847764 RQQFJJSFXMKYRJ-CQSZACIVSA-N 323.864 4.645 0 40 DJAB CC[C@H](C)Oc1ccc2c(c1)c(C(C)=O)c(C)n2CC(C)C 223774107 VPXYAITWEGQQLZ-ZDUSSCGKSA-N 301.430 4.986 0 40 DJAB Cc1cc(N)cc2nc(-c3ccc4c5c(cccc35)CC4)oc12 226296028 XYZQHBXHFJXFAZ-UHFFFAOYSA-N 300.361 4.637 0 40 DJAB Cc1cc(F)c(N)cc1Oc1c(F)cc(C(F)(F)F)cc1F 1504250474 RKPAISZYOVBBDV-UHFFFAOYSA-N 321.220 4.806 0 40 DJAB CC(C)(C)c1ccc(C(=O)NCc2ccccc2Cl)cc1 563278 YEADDISNLUROTR-UHFFFAOYSA-N 301.817 4.568 0 40 DJAB CCCC[C@H](CC)CNC(=O)c1c(-c2ccccc2)noc1C 2084187 CFFMQZLRMNKILT-HNNXBMFYSA-N 314.429 4.596 0 40 DJAB c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)cc1 3453546 XITKIGBKTNSGCP-UHFFFAOYSA-N 317.417 4.970 0 40 DJAB in-vivo c1ccc(-c2cnc(CSc3nc4ccccc4o3)o2)cc1 5628875 SROATSBGLXXSIN-UHFFFAOYSA-N 308.362 4.775 0 40 DJAB Cc1[nH]c2ccccc2c1C(=O)N[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 12797843 MQXWGACCOFICEH-ARFHVFGLSA-N 310.441 4.565 0 40 DJAB Cc1ccc(NC(=O)c2csc(-c3ccsc3)n2)c(C)c1 12988486 NSGOHSCNBBFSCC-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB CCc1ccc(NC(=O)c2occc2COc2ccccc2)cc1 14266925 ABFFDTAZIZWZNR-UHFFFAOYSA-N 321.376 4.673 0 40 DJAB COc1cc2ccccc2cc1C(=O)Nc1ccccc1SC 15306031 YZBDPQIIJLULDN-UHFFFAOYSA-N 323.417 4.823 0 40 DJAB C[C@@H](NC(=O)CCCc1cccs1)c1ccc(Cl)s1 36394130 XCRCMWXBNLMFMZ-SNVBAGLBSA-N 313.875 4.663 0 40 DJAB O=C([C@H]1CCCc2ccccc21)N1CCC[C@@H]1c1ccsc1 46911837 LWAFVQGHRIOZSZ-ZWKOTPCHSA-N 311.450 4.532 0 40 DJAB CC[C@H](CCSc1ccccc1)NC(=O)c1ccc(F)cc1 80345951 BOBWIRNHLXGFDF-MRXNPFEDSA-N 317.429 4.517 0 40 DJAB O=C(Cc1ccc(Cl)cc1F)Nc1cccc2ccccc12 224826488 PJJPPAHVFOSJPY-UHFFFAOYSA-N 313.759 4.814 0 40 DJAB COc1ccc(CCC(=O)Nc2ccc(C)c(Cl)c2)cc1C 225807127 JDFHOVBUJGUWJE-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB O=C(NCc1ccc(-c2ccoc2)cc1)c1cc2ccccc2o1 390830527 LPDKIRRDTXQKDY-UHFFFAOYSA-N 317.344 4.623 0 40 DJAB Cc1nc2cc(C(=O)Nc3cccc4ccccc34)ccc2o1 408732770 YOYUSGSPXZXGIY-UHFFFAOYSA-N 302.333 4.542 0 40 DJAB CCCCS[C@H](C)C(=O)Nc1ccccc1-c1ncc(C)o1 585124681 MSRJDKSSJCOEIB-CYBMUJFWSA-N 318.442 4.510 0 40 DJAB CCC(CC)C(=O)Nc1ccc(C(=O)Nc2cccc(C)c2)cc1 365474 BPMTZIMTKSFXHA-UHFFFAOYSA-N 324.424 4.622 0 40 DJAB O[C@@H]1C[C@H](c2ccccc2)C1(c1ccccc1)c1ccccc1 1870542 MNVYYHYJVYHRLU-NHCUHLMSSA-N 300.401 4.521 0 40 DJAB Cc1ccn2c(Nc3ccccc3C)c(-c3cccnc3)nc2c1 2468784 FDTOYQFDOMVVOC-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB O=C(N/C=C/c1ccc(Cl)cc1)OCc1ccc(Cl)cc1 3105673 JNLPWABOKAUOKX-MDZDMXLPSA-N 322.191 4.891 0 40 DJAB Cc1ccc(C2=NN[C@H](c3cccc4ccccc34)S2)cc1 3772549 YBEGZMYPBGONFQ-IBGZPJMESA-N 304.418 4.845 0 40 DJAB CCCCC(=O)Nc1ccc(NC(=O)CCCC)c(Cl)c1 4666473 FXDADGVBARTEEF-UHFFFAOYSA-N 310.825 4.597 0 40 DJAB CCC[C@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(C)O 4889100 BRKDPSAOJQTDPB-XSDIEEQYSA-N 309.453 4.630 0 40 DJAB CCCOc1cccc(CNc2ccc(Br)cc2)c1 6629708 BJDVMPVESNCMFM-UHFFFAOYSA-N 320.230 4.850 0 40 DJAB CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)Nc2ccccc21 6732210 IDLLPNGJRDBQAW-MRXNPFEDSA-N 324.424 4.985 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)N[C@H]1CCCC[C@@H]1C 8382830 LXEFCOKLBWEYPD-YOEHRIQHSA-N 311.425 4.547 0 40 DJAB Cc1ccc(CSc2nnc(Cc3ccc(C)cc3)o2)cc1 9198836 WVOJHSWRMBCXMX-UHFFFAOYSA-N 310.422 4.570 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(C)c(C)c1 11637149 PJWWDJXBOSMQGM-IBGZPJMESA-N 311.425 4.716 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=O)Nc1cccc(C(F)(F)F)c1 16609742 AANHEIOPUAERNC-LLVKDONJSA-N 320.314 4.689 0 40 DJAB COc1ccc(O[C@H](C)CNc2cc(Cl)ccc2C)cc1 19738080 LWTAUIROXFVCDL-CYBMUJFWSA-N 305.805 4.536 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1cccnc1Nc1ccccc1 22072267 UYLZIKANTQKMEY-UHFFFAOYSA-N 323.783 4.731 0 40 DJAB CC[C@H](NC(=O)CCSc1ccccc1)c1ccc(C)cc1 22521814 NYZRWBBCLISDJG-SFHVURJKSA-N 313.466 4.745 0 40 DJAB CCN(CC)P(/C(F)=C(\F)C(F)(F)F)N(CC)CC 43464551 RJNBNALTXLLOPS-KTKRTIGZSA-N 306.259 4.652 0 40 DJAB COc1ccc(Cl)cc1CN1CCC[C@@H]1c1ccsc1 48288792 NDPMJVDYYMMSHK-OAHLLOKOSA-N 307.846 4.747 0 40 DJAB Cc1ccccc1C[S@](=O)Cc1ccc(C(C)(C)C)cc1 58196026 DBNFBQGVLTXOMX-NRFANRHFSA-N 300.467 4.741 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)Nc2cccc(Cl)c2)c1 59186529 NWFRPZJZECBFTL-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(F)c2C)cc1Cl 71326036 WATJEFHQRTZLEV-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CC(C)N1CCCC[C@@H]1c1cccnc1N(C)c1ccccc1 72214278 OPQVQKCEWMQBBU-LJQANCHMSA-N 309.457 4.785 0 40 DJAB Cc1cc(C)cc(NC(=S)N(C)c2cccc(Cl)c2)c1 72332186 XUWKENVRKQIJHG-UHFFFAOYSA-N 304.846 4.790 0 40 DJAB Cc1cc(OCc2cc(F)ccc2F)ccc1Br 95915340 PASRJLBPCPLDGW-UHFFFAOYSA-N 313.141 4.615 0 40 DJAB C[C@@H](c1ccc(C(F)(F)F)cc1)[S@](=O)c1cccs1 95971730 GIHVYPRKMZUQCN-ZRNGKTOUSA-N 304.358 4.636 0 40 DJAB O=C(O)c1ccc([C@@H]2Nc3ccccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 100016988 DVOLXKYAEINDLB-ZESOOZHZSA-N 319.404 4.681 0 40 DJAB COc1ccc(C)cc1NC(=O)CCc1cccc2ccccc12 222662141 ZBCLKWLKNLQBSR-UHFFFAOYSA-N 319.404 4.728 0 40 DJAB CCOc1ccc(C(=O)Nc2ccccc2SC)cc1Cl 224390801 APEAQOIJGYUDTL-UHFFFAOYSA-N 321.829 4.713 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCC1=CCCCC1 224473127 HUZXSABJHPMSIJ-MRXNPFEDSA-N 323.889 4.827 0 40 DJAB Cc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1 409106278 QVFFYGNRFGRGAA-UHFFFAOYSA-N 315.829 4.521 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2cccc3ccccc23)cc1 28339 UJKKAHCQNIKLDA-SDNWHVSQSA-N 303.361 4.500 0 40 DJAB biogenic CC(C)(C)C1CCC2(CC1)SCC(=O)N2Cc1ccccc1 573484 JPRKYOGBXQJHBO-UHFFFAOYSA-N 317.498 4.695 0 40 DJAB CCOC(=O)CCCCCCC(=O)c1ccc2ccccc2c1 2378951 JVIRNBRQQNNAKD-UHFFFAOYSA-N 312.409 4.926 0 40 DJAB CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1N 2754847 UBYQJCRKQCQQGO-UHFFFAOYSA-N 311.406 4.716 0 40 DJAB Cc1ccc(C(=O)N(c2ccccn2)[C@@H](C)c2ccco2)cc1C 4869247 ISBMNVZQCTVDLU-INIZCTEOSA-N 320.392 4.699 0 40 DJAB Cc1cccc(C(=O)N(Cc2cccc(F)c2)Cc2ccco2)c1 6747572 NHLCJDGTFAZGBK-UHFFFAOYSA-N 323.367 4.570 0 40 DJAB CCCOc1ccc(CNc2ccc(Cl)cc2)cc1OC 6942201 GETLLDRDBPLCNO-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB CC(C)Sc1nc2ccccc2n1Cc1ccc(F)cc1 7463508 DARSEDBNPMDJPT-UHFFFAOYSA-N 300.402 4.724 0 40 DJAB Cc1cc(SC[C@@H](O)c2ccccc2)nc2c(C)cccc12 8777702 VZCNUFANXXWXHL-QGZVFWFLSA-N 309.434 4.677 0 40 DJAB Cc1ccsc1C(=O)Nc1ccc2c(c1)-c1ccccc1C2 8880181 YELLDAJKIDAZJG-UHFFFAOYSA-N 305.402 4.880 0 40 DJAB COc1cccc2cc(C(=O)Nc3cccc4ccccc34)oc12 8960601 XANLHJFKKKGVIP-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB CC(C)OCCCNCc1ccc(-c2ccccc2Cl)o1 13722058 BPHBVDURABZIOK-UHFFFAOYSA-N 307.821 4.505 0 40 DJAB OC1=Nc2ccccc2CC[C@H]1Sc1nc2ccccc2o1 20728482 FJARUPFVPYGASM-OAHLLOKOSA-N 310.378 4.523 0 40 DJAB CN(C(=O)c1ccc(CSc2ccccc2)o1)c1ccccc1 28265830 NOZANDVWPWNXIX-UHFFFAOYSA-N 323.417 4.849 0 40 DJAB Cc1ccc(C)c(-c2csc(-c3ccc(C(=O)O)cc3)n2)c1 32647241 DLENOZZCIBAFTK-UHFFFAOYSA-N 309.390 4.792 0 40 DJAB Cc1cc(Br)cn2cc(-c3ccc(Cl)cc3)nc12 36318657 WOVZSCUIXRFTMU-UHFFFAOYSA-N 321.605 4.726 0 40 DJAB CC(C)CN1c2ccccc2-c2ccccc2[C@H]1C(C)(C)CO 38337860 WBHVAVRKSGQKFT-FQEVSTJZSA-N 309.453 4.889 0 40 DJAB CC(C)CN1CCCC[C@H]1c1ccc(NC2CCCC2)nc1 72213981 DILGFCLRKDEGFF-SFHVURJKSA-N 301.478 4.619 0 40 DJAB CC(C)[C@@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCCC1 79495687 WSFFNGUEOOTGAT-AWEZNQCLSA-N 323.462 4.516 0 40 DJAB COc1ccc(NC(=O)Nc2ccc(SC)cc2)c(Cl)c1 399714 UNTXCPVYGWDUSH-UHFFFAOYSA-N 322.817 4.715 0 40 DJAB Cc1ccc(-c2nn(CNc3ccccc3C)c(=S)o2)cc1 1023728 UMJZYUUIYYVFQE-UHFFFAOYSA-N 311.410 4.559 0 40 DJAB COc1ccc2c(c1)c1nc(C)sc1n2Cc1ccccc1 2231273 ZXQUTILEICWKKZ-UHFFFAOYSA-N 308.406 4.616 0 40 DJAB Fc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1 2248737 ZOXDBZJSMWIVFD-UHFFFAOYSA-N 316.339 4.575 0 40 DJAB Cc1ccc(COc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1 2640038 GTKLBIPPFCMECX-CYBMUJFWSA-N 324.449 4.704 0 40 DJAB CC(=O)c1cccc(NC(=S)Nc2ccc(C(C)C)cc2)c1 3254884 UVBXOHXSAMHGCP-UHFFFAOYSA-N 312.438 4.822 0 40 DJAB CC(=O)Oc1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc12 4845345 WVSPZIFKRHNHGA-YRNVUSSQSA-N 323.779 4.984 0 40 DJAB O=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccco1 4953451 OGFSZFUDJKODEM-UHFFFAOYSA-N 305.333 4.864 0 40 DJAB CC1CCC(Nc2nc(-c3cccnc3)nc3ccccc23)CC1 6640534 ZIBKSPGRIZLUEF-UHFFFAOYSA-N 318.424 4.682 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1csc(-c2cccs2)n1 12784165 UBNYIIOUMHWQQO-UHFFFAOYSA-N 320.826 4.777 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)N[C@@H]1C[C@H]2CC[C@@H]1C2 13716981 USJJCOFBIKHOIP-LDQXTDLNSA-N 319.448 4.513 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(F)cc1F 15010984 YPJBBRNZBUNEFZ-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB O=C(Nc1c(Cl)cccc1Cl)c1cc(F)cc(F)c1 16032328 CPWBGOLKYSYDEY-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Fc1ccc(CNCc2ccc(OCc3ccccc3)cc2)cc1 16480430 GQSSEBHBVZCKCW-UHFFFAOYSA-N 321.395 4.695 0 40 DJAB CCSc1ccccc1NC(=S)Nc1ccc(C)cc1 54969374 HFTDSSOFCWFCOE-UHFFFAOYSA-N 302.468 4.916 0 40 DJAB O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl 100979683 AJTXFFXBPIABIW-MXWKQRLJSA-N 313.228 4.551 0 40 DJAB C[C@@H](CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 166925171 PEBUPXQQXQAIDN-KRWDZBQOSA-N 315.416 4.887 0 40 DJAB CCc1ccccc1NC(=O)c1cc(C(C)C)c(OC)cc1C 225655199 YQSCTUSBYFQUMI-UHFFFAOYSA-N 311.425 4.942 0 40 DJAB Fc1cc(Cl)ccc1C=C(Br)Br 307236143 GTSFIWZEADYULZ-UHFFFAOYSA-N 314.379 4.567 0 40 DJAB CN(C)[C@H](Cc1ccccc1)C1(c2ccc(Cl)cc2)CCC1 504454562 LHZSUCMYGFCXNC-LJQANCHMSA-N 313.872 4.935 0 40 DJAB CC(C)(C)c1cc(-c2csc(N)n2)cc(C(C)(C)C)c1O 501156 QUWMVUIAHQZJEZ-UHFFFAOYSA-N 304.459 4.693 0 40 DJAB Cc1ccc([C@H]2SC(=O)N=C3C2=C(O)c2ccccc23)cc1C 531799 HLZKRMYEALGIAJ-GOSISDBHSA-N 321.401 4.983 0 40 DJAB Cc1cc(C)n(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)n1 1396013 AYBSXTAUFZGGJU-UHFFFAOYSA-N 323.343 4.631 0 40 DJAB CCCCCN(CCCCC)C1=CC(=O)OC12CCCCC2 3671277 UFMBYJPNPZGLRI-UHFFFAOYSA-N 307.478 4.812 0 40 DJAB O=C(CN1CCCCC1)OC1CCCCCCCCCCC1 4184485 AIYPHYUTIQDYMN-UHFFFAOYSA-N 309.494 4.689 0 40 DJAB CC(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1 6809865 GZUWJZYUGBKGPN-UHFFFAOYSA-N 311.356 4.877 0 40 DJAB Fc1ccc(-c2ccc(CNCc3ccco3)o2)cc1Cl 7539894 YAUIQXDBXGFDEM-UHFFFAOYSA-N 305.736 4.622 0 40 DJAB Cc1cccc(C(=O)N(CC(C)C)c2nc3ccccc3s2)c1 7643605 OJHZJBMFJUOOGX-UHFFFAOYSA-N 324.449 4.908 0 40 DJAB Cc1ccc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1 12562081 RIXVNKFEBJDSBU-HXUWFJFHSA-N 311.388 4.984 0 40 DJAB COc1ccc(-c2c/c(=N/C(C)C)c3cc(C)ccc3o2)cc1 17994185 CCYICRLIWPUGJY-UZYVYHOESA-N 307.393 4.726 0 40 DJAB CC[C@H](NC(=O)[C@H](C)Sc1ccc(C)cc1)c1ccccc1 20104904 NKKBYCMJRCUUEX-YJBOKZPZSA-N 313.466 4.743 0 40 DJAB CCC(=O)Nc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1 20411230 NKNMEKWXPIHVBF-UHFFFAOYSA-N 308.381 4.967 0 40 DJAB O=C(O)CCCCCCCCCCc1ccc(C(=O)O)s1 35325334 SJEMCHDWJPTQNE-UHFFFAOYSA-N 312.431 4.584 0 40 DJAB Cc1ccc([C@H](C)NCc2ccccc2Br)cc1 37770865 WZKJKMVLNXKRKK-ZDUSSCGKSA-N 304.231 4.608 0 40 DJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccc(F)cc2)c1 69634221 ZDMMMLVRQNUSAX-CQSZACIVSA-N 315.388 4.664 0 40 DJAB CC[C@](C)(NCc1ccc(Cl)c2cccnc12)C(F)(F)F 72308739 VFBCSOVANYAJKV-AWEZNQCLSA-N 316.754 4.709 0 40 DJAB C[C@@H]1Cc2ccccc2N1c1ccc(Br)c(F)c1 95915939 VQTQPZARQWOFRU-SNVBAGLBSA-N 306.178 4.671 0 40 DJAB COc1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1 107030320 AJWZYTTXBRBDEG-UHFFFAOYSA-N 319.404 4.886 0 40 DJAB CCc1ccc(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 223498305 AVZQASBLVLWFNC-KRWDZBQOSA-N 309.453 4.594 0 40 DJAB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C)c1 225623913 VYOWSUZOIFGTQX-IBGZPJMESA-N 321.461 4.706 0 40 DJAB COc1cc(C(=O)CCC2CCCC2)ccc1Br 575362183 MAIYYOZLIGYAPY-UHFFFAOYSA-N 311.219 4.611 0 40 DJAB O=C(/C=C/c1c(Cl)cccc1Cl)NC1CCCCCC1 146027 BLKZZUILUHVYIH-ZHACJKMWSA-N 312.240 4.846 0 40 DJAB O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl 3093834 WQRPRQPVGVBDCZ-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1C(F)(F)F 3446673 LVAXFIMOLDZEGN-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB O=C(Nc1ccc(OC(F)F)cc1)c1cc2ccccc2s1 5243640 NQAJVAVOPARTAQ-UHFFFAOYSA-N 319.332 4.755 0 40 DJAB Cc1c(Cl)cccc1NC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C 6604407 DPYRJFZIQUZJST-UHIISALHSA-N 310.894 4.760 0 40 DJAB CC(C)Nc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 8225392 OOPMSNQNEVYJCZ-UHFFFAOYSA-N 317.458 4.615 0 40 DJAB C[C@@H](c1ccccc1)N(C)C(=O)c1cc2c(F)cccc2s1 8404592 APXUZIKMDVCKFE-LBPRGKRZSA-N 313.397 4.874 0 40 DJAB CCn1c(NCc2ccc(C(F)(F)F)cc2)nc2ccccc21 9261972 LIZFQHNRUTVLGK-UHFFFAOYSA-N 319.330 4.687 0 40 DJAB CCc1cccc(C)c1NC(=O)CCc1ccccc1Cl 10457993 MUUWBLZUAKYAIB-UHFFFAOYSA-N 301.817 4.782 0 40 DJAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(C)CC(=O)CC[C@]34C)[C@@H]1CCC2=O 13401508 BOLVXTPWFMQDIH-BRMIGGSTSA-N 302.458 4.557 0 40 DJAB CC(C)(C)C(=O)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 14258069 XALPVQHXIGXZJD-UHFFFAOYSA-N 312.344 4.619 0 40 DJAB Cc1ccsc1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 32995999 OVYKYEWUAMNVQL-UHFFFAOYSA-N 305.402 4.880 0 40 DJAB CC[C@@H]1C(=O)[C@@H](CC)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 55450189 UWLZKFVZABBKHL-VNTMZGSJSA-N 307.437 4.694 0 40 DJAB CCOc1cc(CNc2cc(C)ccc2C)cc(Cl)c1O 76275235 KLUAMRQFDLNNJE-UHFFFAOYSA-N 305.805 4.673 0 40 DJAB COC1=CCC2=C(C1)C[C@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 77302225 IPJVMXOAIRAKHC-OORBSDTJSA-N 300.442 4.659 0 40 DJAB in-vitro O=C(Nc1ccccc1F)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 80344048 ITWMCASWIOBGOJ-CHWSQXEVSA-N 324.182 4.875 0 40 DJAB CCN(Cc1nccn1Cc1ccccc1)c1cc(C)ccc1C 89969406 GPBTVOBDYHLXMA-UHFFFAOYSA-N 319.452 4.575 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)CCSCc1ccccc1 224277342 WDNJACSLCCMRKV-UHFFFAOYSA-N 307.503 4.641 0 40 DJAB Cc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2C)c(Cl)c1 225001069 ACVZKFPLBAEYBQ-CQSZACIVSA-N 301.817 4.756 0 40 DJAB Cc1cccc(C)c1C[C@@H](Oc1ccc2ccccc2c1)C(=O)O 225031988 YLXBWZXROCHJIO-HXUWFJFHSA-N 320.388 4.531 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccccc1C 408586754 PFNXXQQNYKHKIW-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB CCOc1cc2cnc(NC3CCCCC3)cc2cc1OCC 537181 FQXIHHYPQNBVMP-UHFFFAOYSA-N 314.429 4.777 0 40 DJAB Cc1ccc(NC(=O)COc2ccccc2C(C)C)cc1Cl 1003762 UDLJMRQZPXIIMX-UHFFFAOYSA-N 317.816 4.789 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)nc1 3554066 VIOUMJQJHSDYIH-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB CC(=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 4081040 AURFZBICLPNKBZ-LBZTYHDASA-N 318.501 4.595 0 40 DJAB biogenic COc1cccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1 5839666 ZIPBOELTGXWWIT-JLHYYAGUSA-N 309.409 4.645 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1cccc(C(F)(F)F)c1 6923976 JPJRDKYKRMUONE-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1cc(Cl)ccc1C 8041722 VHFNBGNBLNMLLU-HNNXBMFYSA-N 321.779 4.584 0 40 DJAB O=C(Nc1cccc(Cl)c1)N[C@@H]1CCSc2ccccc21 12888271 JASFOSZCKSJXBG-CQSZACIVSA-N 318.829 4.699 0 40 DJAB C[C@@H]1CCCC[C@H]1NC(=S)Nc1ccc(Cl)cc1Cl 13684288 BCNWUSZGNAKVGY-BXKDBHETSA-N 317.285 4.859 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)C1(c2ccccc2)CC1 14824689 FUGWZBDAWVDCMI-UHFFFAOYSA-N 306.192 4.664 0 40 DJAB Cc1ccc([C@H](C)NC(=O)[C@@H](C)Sc2ccccc2)c(C)c1 20105335 XCNWFCWEGQEULC-JKSUJKDBSA-N 313.466 4.661 0 40 DJAB Cc1ccc(Cl)cc1-c1ccc(CNCc2cccnc2)o1 20158467 NHSDUKRTMSOJRU-UHFFFAOYSA-N 312.800 4.593 0 40 DJAB Cc1ccsc1C(=O)N[C@H](Cc1ccccc1)c1ccccc1 25283332 GCONJAVSQJHQLS-GOSISDBHSA-N 321.445 4.770 0 40 DJAB COc1ccccc1CNc1ccc(SC(F)(F)F)cc1 35041245 SPCYFRZQALXCJC-UHFFFAOYSA-N 313.344 4.919 0 40 DJAB CCc1ccccc1NC(=O)Nc1cccc(Br)c1 51354319 RGTQSQBJOFYJQC-UHFFFAOYSA-N 319.202 4.656 0 40 DJAB O=C(Nc1ccc2[nH]ccc2c1)N1CCC[C@@H]1c1ccsc1 58378218 VRQKSLXZRGXQQB-MRXNPFEDSA-N 311.410 4.598 0 40 DJAB C[C@H]1CCCC[C@@H]1OCC(=O)Nc1cccc(Cl)c1Cl 95396270 FWUWCRDCCKOVLC-GWCFXTLKSA-N 316.228 4.527 0 40 DJAB CCCCCCOc1ccccc1C(=S)N1CCCCC1 408719027 GEGIESQWKDXJCG-UHFFFAOYSA-N 305.487 4.807 0 40 DJAB CC[C@H]1CCC[C@@]1(C)C(=O)Nc1nc2c(s1)CCCC2(C)C 1583037684 MKOGPSHTJMMHAX-KPZWWZAWSA-N 320.502 4.912 0 40 DJAB CCCCCC[C@@H]1C[C@@H](Cc2c(C)[nH]c3ccccc23)C(=O)O1 2097854 NTEPIQBWTWYRGV-JKSUJKDBSA-N 313.441 4.921 0 40 DJAB biogenic CCc1cccc(C)c1NC(=O)c1cc(C)nc2ccccc12 2618071 DCMHERBJMYOIBY-UHFFFAOYSA-N 304.393 4.666 0 40 DJAB O=C(Nc1ccccc1Cc1ccccc1)c1ccc(F)cc1F 3226340 QXAIJFVCQGZVQQ-UHFFFAOYSA-N 323.342 4.808 0 40 DJAB O=C(Cc1cccc(F)c1)Nc1ccccc1Cc1ccccc1 3330508 TXRHBYWNXNRXOL-UHFFFAOYSA-N 319.379 4.598 0 40 DJAB CC[C@@]1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21 5561971 AYAMGMSPAYITIF-WMLDXEAASA-N 316.788 4.603 0 40 DJAB CC(=O)c1ccc(OCc2csc(-c3ccc(C)cc3)n2)cc1 7338029 KVUWNLWSLGSBPO-UHFFFAOYSA-N 323.417 4.900 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@@H](C)Oc1cccc(C)c1 7345259 BTOPEZXSQVRGEM-OAHLLOKOSA-N 311.425 4.526 0 40 DJAB CCSc1ccc(C(=O)Nc2ccc3scnc3c2)cc1 10217645 UWUZANXJLMZCIQ-UHFFFAOYSA-N 314.435 4.661 0 40 DJAB O=C(NCCc1cccs1)c1ccc(Oc2ccccc2)cc1 15788457 LNDAHGHFFMKQIU-UHFFFAOYSA-N 323.417 4.513 0 40 DJAB Cc1ccccc1NC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 16504275 GFXWNOZRKOQALQ-ZDUSSCGKSA-N 318.420 4.853 0 40 DJAB CC[C@@]12CCC3=C(Cc4cc(OC)c(C)cc43)C1=CCCC2=O 16611500 UOABNCDIZSLVJR-OAQYLSRUSA-N 308.421 4.793 0 40 DJAB COc1ccccc1NC(=O)Nc1cc(Cl)cc(Cl)c1 18178979 BTSWHSLHZNJJLN-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB COc1ccc2oc(C(=O)Nc3cc(Cl)ccc3C)cc2c1 41306580 XUKGRMBPKAXDAK-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB Clc1cc(Cl)c(OCC[C@@H]2CCCCN2)cc1Cl 42772324 ZDVVFTZVVYSXIK-VIFPVBQESA-N 308.636 4.558 0 40 DJAB O=C1[C@H]2C=CC=C3C=CC=C([C@@H]32)N1c1ccc(-c2ccccc2)cc1 54360576 UCHPQUACSSPUQR-UNMCSNQZSA-N 323.395 4.883 0 40 DJAB Cc1ccc2c(c1)C1(CC2)CCN(Cc2ccc(C)s2)CC1 96052545 FAHWTLLFMWJTDP-UHFFFAOYSA-N 311.494 4.845 0 40 DJAB C[C@H]1C(=O)Nc2ccc(-c3csc(-c4cccs4)n3)cc21 101089539 XHCAGXLKOMJJNO-SECBINFHSA-N 312.419 4.594 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)NCc1ccc2ccccc2c1 222747661 QJIFICIAVSTXSB-XYOKQWHBSA-N 321.807 4.823 0 40 DJAB Cc1ccc(CNC(=O)CCc2c(Cl)cccc2Cl)cc1 225346491 QVGNGQIZMUPADX-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB CCOc1c(Cl)cc(CNc2ccccc2C)cc1OC 236858502 CKLWMKWGBWNCNK-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB C[C@]12CC[C@]3(C)c4ccc(O)cc4CC[C@@]3(C)[C@]1(C)CC[C@H]2N 242547635 KOMDGAHWSJHKSD-PFAUGDHASA-N 313.485 4.530 0 40 DJAB Cc1ccc(C)c(NC(=O)COc2ccc(C(C)(C)C)cc2)c1 101144 ZAANZGCTCDJZOD-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB Cc1cc(C)c(NC(=O)COc2cccc3ccccc23)c(C)c1 362397 AQQRUXUOMAMDKF-UHFFFAOYSA-N 319.404 4.783 0 40 DJAB O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1Cl 577978 QBHHYPHQULUKIJ-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 580005 HBESBVZZMNJEIL-HNNXBMFYSA-N 324.207 4.790 0 40 DJAB CCN(CC)c1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 1600339 UJJKVFVKXALRSF-UHFFFAOYSA-N 321.420 4.538 0 40 DJAB COc1ccc(Cl)cc1C(=O)Nc1ccc(C(C)(C)C)cc1 2632917 NXRRCTNRYJPJPU-UHFFFAOYSA-N 317.816 4.898 0 40 DJAB Cc1cc(C)c(NC(=O)/C=C/c2cccc(F)c2)c(Cl)c1 3556496 NASKIJBARBMORH-VOTSOKGWSA-N 303.764 4.748 0 40 DJAB Fc1cccc(-c2csc(Nc3cc(F)ccc3F)n2)c1 3880182 FCYXKHWAQYPYCB-UHFFFAOYSA-N 306.312 4.971 0 40 DJAB CC(=O)Nc1sc(C)c(C)c1-c1nc2ccccc2s1 5255644 NJTPWRXAJUSTEO-UHFFFAOYSA-N 302.424 4.600 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c1 5865390 WXBDTWMKSMLTBI-LLVKDONJSA-N 324.207 4.708 0 40 DJAB C[C@@H]1CCC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H]1C 6930481 KPBSACQEDPKOSX-GPCCPHFNSA-N 300.229 4.548 0 40 DJAB O=C(Nc1nc2ccccc2s1)c1cc2ccccc2s1 7280422 RTXPUAJFUDAYTN-UHFFFAOYSA-N 310.403 4.763 0 40 DJAB Cc1nc(-c2ccccc2)sc1C(=O)NC1CCCCCC1 7995889 VGHBODIEXUVUPU-UHFFFAOYSA-N 314.454 4.571 0 40 DJAB COc1cc(CNc2cccc(Cl)c2)cc(Cl)c1OC 8206726 LUWHIWQZCRCQQA-UHFFFAOYSA-N 312.196 4.623 0 40 DJAB CN(C(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1 12914352 DGUKXZUUXJUZCP-UHFFFAOYSA-N 303.361 4.756 0 40 DJAB Cc1cc2occ(CC(=O)Nc3cc(F)ccc3F)c2cc1C 12932225 KSJNPRBQQXSGJO-UHFFFAOYSA-N 315.319 4.509 0 40 DJAB Clc1cccc(CNC2C3CC4CC(C3)CC2C4)c1Cl 16383875 UWZQNVWSZMOMHL-UHFFFAOYSA-N 310.268 4.908 0 40 DJAB Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 20031619 YIHDWCRPPIBTLI-UHFFFAOYSA-N 318.203 4.665 0 40 DJAB COc1cccc2cc([C@@H](C)Nc3nc4ccccc4o3)oc12 26713168 IMUSFIJWSKZUAP-LLVKDONJSA-N 308.337 4.756 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)C2CCC(n3cccc3)CC2)cc1 69377503 CBSCZFCLOYCHEH-PBPGXSGUSA-N 324.468 4.659 0 40 DJAB Cc1cc(C)c2c(Nc3cccc(C(=O)O)c3)cc(C)nc2c1 78401592 CXSFDTGSRBBANN-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB CC[C@@H](CCSc1ccccc1)NC(=O)c1ccc(F)cc1 80345948 BOBWIRNHLXGFDF-INIZCTEOSA-N 317.429 4.517 0 40 DJAB C[C@@H](c1ccc(F)cc1)[S@](=O)CCc1ccccc1Cl 83079973 OGRLYZAUHWZPIH-YUNKPMOVSA-N 310.821 4.532 0 40 DJAB COc1ccc([C@H](C)N[C@@H]2COc3ccccc32)c2ccccc12 89517229 IZWASBMZWDKRCL-IFXJQAMLSA-N 319.404 4.633 0 40 DJAB CC(C)Oc1ccccc1NC(=O)C1(c2ccccc2)CCCC1 96655033 XPQCTFKPUYBRKL-UHFFFAOYSA-N 323.436 4.924 0 40 DJAB c1csc(-c2cc(CN3CCC[C@@H]4CCCC[C@H]43)no2)c1 106858625 ZCRCKCFAYICQFN-DZGCQCFKSA-N 302.443 4.558 0 40 DJAB Cc1ccc(NC(=O)CSCc2ccccc2F)cc1Cl 408603397 QLARMBVTCYEFCE-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB O=C(NCc1cc(-c2ccoc2)cs1)c1cc2ccccc2o1 1775969667 FNHQTUNUBFCFOB-UHFFFAOYSA-N 323.373 4.684 0 40 DJAB O=C(Cc1ccc(Cl)cc1)Nc1cc(Cl)ccc1Cl 483605 PCCBDRWHUICQKT-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB CCc1ccccc1NC(=O)c1cc2ccccc2cc1OC 513691 ZQQHOJLRTQHHMU-UHFFFAOYSA-N 305.377 4.663 0 40 DJAB CC1(C)C=Cc2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 1608496 FGPOYSORZHVVPN-UHFFFAOYSA-N 304.345 4.644 0 40 DJAB CSc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 4517661 PWLDLOAYCFPHBT-UHFFFAOYSA-N 319.429 4.913 0 40 DJAB CCCC[C@@H](CC)c1nnc(NC(=O)c2ccc(C)cc2)s1 4714426 KBLPOCHOQURUTO-CYBMUJFWSA-N 317.458 4.783 0 40 DJAB Cc1ccc(SCC(=O)C23CC4CC(CC(C4)C2)C3)cc1 6205072 YYZNSDQKSYDJQT-UHFFFAOYSA-N 300.467 4.873 0 40 DJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(Cl)s1 6307568 YDAVMUWAMRZPCA-UHFFFAOYSA-N 323.845 4.960 0 40 DJAB CCOc1ccc(CNc2ccc(Cl)cc2)cc1OCC 6964420 RYJYWOJKLKXPSA-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB CCCCNCc1cccc(OCc2ccc(Cl)cc2)c1 7261723 CHTCVESXNVLCOY-UHFFFAOYSA-N 303.833 4.809 0 40 DJAB CCc1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)cc1 13640869 AVRSVMVKGKMOCT-UHFFFAOYSA-N 309.365 4.588 0 40 DJAB C[C@H]1CC(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccccc2N1 21793469 VOBWWXZMPLMYIR-HNNXBMFYSA-N 322.452 4.721 0 40 DJAB CCOc1cc2ccccc2cc1C(=O)N(C)c1ccccc1 32784506 XWEHSIDHZLJCSC-UHFFFAOYSA-N 305.377 4.515 0 40 DJAB C[C@@H](NC(=O)c1c(F)cccc1Cl)c1ccc(Cl)s1 33193458 PUNXNGRMEXMUSH-SSDOTTSWSA-N 318.200 4.685 0 40 DJAB CC[C@H](c1ccccc1)N1CCC(c2ccnc(C(C)C)n2)CC1 89947887 UIUJUIANKTZTOE-HXUWFJFHSA-N 323.484 4.931 0 40 DJAB O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 106860979 PUZQVTUSBFYCLN-PTKHLAPESA-N 315.432 4.609 0 40 DJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c(C)c1 139913799 ARSRPMSIAOOCMT-INIZCTEOSA-N 307.437 4.673 0 40 DJAB CC(C)Oc1ccc(C(=O)NCc2cccc3ccccc23)cc1 222864719 NJHPWJNXNPATKX-UHFFFAOYSA-N 319.404 4.557 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1C 224126304 ZBZLYMYIKVRHKR-INIZCTEOSA-N 311.425 4.502 0 40 DJAB Cc1csc2nc(SCc3cccc(Cl)c3)nc(O)c12 408597853 NLCDTQUKOZLNAX-UHFFFAOYSA-N 322.842 4.651 0 40 DJAB CC(C)(C)c1ccc(-c2nc3cc(Cl)ccc3c(=O)o2)cc1 70148 QOWWZYDIMLCSQA-UHFFFAOYSA-N 313.784 4.806 0 40 DJAB Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12 385415 YCVKFKHBXFAGJB-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB COc1ccc2c(-c3oc4ccc(F)cc4c3C)cc(=O)oc2c1 490576 ZLAWEODVELTDCR-UHFFFAOYSA-N 324.307 4.662 0 40 DJAB biogenic O=C(NC1CCCCCC1)c1ccccc1CCc1ccccc1 13688313 DHTGLANLORPGKH-UHFFFAOYSA-N 321.464 4.924 0 40 DJAB Cc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)c(C)c1 13823356 NCDOZIDTPXZWQY-GOSISDBHSA-N 310.466 4.667 0 40 DJAB O=C(Nc1cccc2ccccc12)N1CC[C@@H]2CCCC[C@@H]2C1 16544917 QCTKFFQCFGWNQO-DOTOQJQBSA-N 308.425 4.884 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(Cl)c1 20110224 RJFDPQXSXHHGCS-HNNXBMFYSA-N 324.207 4.790 0 40 DJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1c(C)cc(C)cc1C 20462044 AYOYVCIDKZKTHJ-KRWDZBQOSA-N 315.388 4.547 0 40 DJAB COc1ccccc1NC(=O)c1cc2c(ccc3ccccc32)o1 24606143 TYWMTMKFZLVINS-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB C[C@H](SCCC(=O)Nc1cccc(F)c1)c1ccccc1 32778756 QXGKVKDJMLPSQE-ZDUSSCGKSA-N 303.402 4.649 0 40 DJAB CCOc1ccc2[nH]c(C)c/c(=N\c3cc(C)cc(C)c3)c2c1 41127702 ZRSUIOHHJRYGGJ-UHFFFAOYSA-N 306.409 4.724 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2)cc1Cl 223864927 SDDHNGTVIQWJKC-ZDUSSCGKSA-N 317.816 4.538 0 40 DJAB CCCOC1(C(=O)Nc2ccc(O[C@@H](C)CC)cc2)CCCC1 225654229 MTKAWKFPKHJQQO-HNNXBMFYSA-N 319.445 4.542 0 40 DJAB Cc1cc2oc(=O)cc(C)c2c2occ(-c3ccc(F)cc3)c12 489140 YRBXNRDFDUOCAA-UHFFFAOYSA-N 308.308 4.962 0 40 DJAB biogenic O=C(OCn1c2ccccc2c2ccccc21)c1ccccc1 2277960 IFXSYLVFKBNKPC-UHFFFAOYSA-N 301.345 4.609 0 40 DJAB CC[C@H]1CCCCN1C(=O)CCCOc1ccc(Cl)cc1C 2736863 CTJBGEDEYCVKJZ-INIZCTEOSA-N 323.864 4.599 0 40 DJAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1ccc2ccccc2c1 3382439 FKCMMDMNILWOGH-KDOFPFPSSA-N 313.466 4.627 0 40 DJAB CS[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 5764561 HKULWYSNQPZVSM-VMXHOPILSA-N 302.483 4.980 0 40 DJAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@H]1CC=CCC1 6657916 BLBCTNPWNNHZAQ-HNNXBMFYSA-N 317.392 4.525 0 40 DJAB CCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1OCC 7521212 IFZLKWYUQWUBKF-UHFFFAOYSA-N 307.478 4.788 0 40 DJAB CC[C@@H](C)NCc1cc(Cl)ccc1OCc1ccccc1 8325938 POPBEZWOBXSIAY-CQSZACIVSA-N 303.833 4.807 0 40 DJAB Oc1ccc(/C=C(\Cl)c2ncc(-c3ccc(F)cc3)o2)cc1 11334383 UEOGYUQZLYHRMH-DHDCSXOGSA-N 315.731 4.923 0 40 DJAB Oc1ccc(C2(c3ccc(O)cc3)C[C@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)cc1 12405223 WWCSTJWKTAXUGJ-RZTDZLQYSA-N 320.432 4.840 0 40 DJAB Cc1ccc(OCc2ccc(Cl)cc2Cl)c(C(=O)O)c1 13085565 GCDUPSAMHHCWFZ-UHFFFAOYSA-N 311.164 4.579 0 40 DJAB CCc1cccc(CC)c1NC(=S)NCc1ccc(C)cc1 13789073 UXEROXOPNAJPQV-UHFFFAOYSA-N 312.482 4.606 0 40 DJAB Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)cc1C 27583510 PEDSJAKTNARBQE-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB Cc1ccsc1C(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1 30116576 TZVWIDQTMPYRGT-JTQLQIEISA-N 313.344 4.566 0 40 DJAB CC[C@H](C(=O)c1ccccc1)c1ccc(O[C@@H]2CCCCO2)cc1 35652991 WBYUFBVTTBSTLJ-VQTJNVASSA-N 324.420 4.969 0 40 DJAB in-vitro Cc1cc(Cl)ccc1NC(=O)N1CC[C@H]2CCCC[C@H]2C1 40096464 XJRSVUXYDIGCOH-KGLIPLIRSA-N 306.837 4.692 0 40 DJAB Cc1ccc(C(=O)c2cccc(Br)c2)cc1Cl 43210090 BBCQNQIALKPVKF-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB C[C@@H](NCc1cnc(C(C)(C)C)s1)c1ccc(Cl)cc1 59180753 GCMZEKWHFQIXQM-LLVKDONJSA-N 308.878 4.945 0 40 DJAB CCCCN1CCCC[C@H]1c1cnc(N2CCCCC2)cc1C 72219245 AXJHMAVARXGMCS-IBGZPJMESA-N 315.505 4.707 0 40 DJAB Cc1ccc2nc(Cc3ccc(Br)cc3)oc2c1C 73638731 QGMZGBIVBNZAIY-UHFFFAOYSA-N 316.198 4.798 0 40 DJAB C[C@@H](O)c1cccc(OCc2csc(-c3cccs3)n2)c1 95964626 IWBGKQDNMCOTFV-LLVKDONJSA-N 317.435 4.504 0 40 DJAB Cc1ccc(CCC(=O)NCc2cccc3ccccc23)cc1C 222894646 BTSMTZHPVARONY-UHFFFAOYSA-N 317.432 4.706 0 40 DJAB CC[C@H](C)NC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 224892553 KRAVWYWQXXRNLZ-AWEZNQCLSA-N 320.392 4.537 0 40 DJAB O=C(Nc1ccccc1)Nc1ccc(SC(F)(F)F)cc1 1201954670 HBOFQNDFVKNTER-UHFFFAOYSA-N 312.316 4.943 0 40 DJAB CCOC(=O)c1cnc2ccc(C)cc2c1Nc1cccc(C)c1 120504 MGAAMPZOFSLKAN-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB CC[C@@H](C)c1ccc(NC(=O)c2cc3ccccc3c(=O)o2)cc1 204801 HWULAQLGOBYGGT-CYBMUJFWSA-N 321.376 4.559 0 40 DJAB O=C(O)c1cc2ccc(Cl)cc2c(O)c1C1=CCCCC1 1630694 ICUXOWOKYWQNSI-UHFFFAOYSA-N 302.757 4.854 0 40 DJAB CCN(CC)C/C=C/[C@H](C)Nc1ccnc2cc(Cl)ccc12 1706629 RGILJHRZERHZFJ-UZYOAWRESA-N 317.864 4.587 0 40 DJAB Cc1nc(Nc2ccc(Cl)cc2)c2c3c(sc2n1)CCC3 3332116 SQVYJWPSTNRZIK-UHFFFAOYSA-N 315.829 4.885 0 40 DJAB Cc1cc(C)cc(NC(=O)CCSc2ccc(F)cc2)c1 5192910 PNMGVWIYNQKUAW-UHFFFAOYSA-N 303.402 4.563 0 40 DJAB Cc1ccc(CSc2nnc(-c3cccc(Cl)c3)o2)cc1 5391865 NYMFCRKFRUQHJB-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c(C)c1 7651841 NYQUDFCYAPLPTN-CQSZACIVSA-N 317.816 4.671 0 40 DJAB COc1ccc([C@@H]2CCCCCN2C(=O)Nc2ccccc2)cc1 7989314 OJYLVMVLOCLXGO-IBGZPJMESA-N 324.424 4.844 0 40 DJAB COc1cc(/C=C/c2nc3ccccc3o2)ccc1OC(C)C 12733434 RAHZHXHDHNVLMV-PKNBQFBNSA-N 309.365 4.794 0 40 DJAB COc1cccc(CC(=O)Nc2ccccc2-c2cccs2)c1 14016242 BFMLCGNVFNNLQH-UHFFFAOYSA-N 323.417 4.605 0 40 DJAB S=C(NC1CCCCC1)OCc1ccc(Cl)cc1Cl 16384964 MGXKUZUNHWKTDQ-UHFFFAOYSA-N 318.269 4.717 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(C)c(C)c1 19932414 INGLRVXUQCYMHQ-GOSISDBHSA-N 311.425 4.716 0 40 DJAB Cc1[nH]c2ccccc2c1CC(=O)Nc1cccc2c1CCCC2 24784768 IELRHBGNRDHAFF-UHFFFAOYSA-N 318.420 4.536 0 40 DJAB Cc1c(Cl)nc(Cl)nc1-c1cccc(Br)c1 38579758 XMQQXAVXWHXVQE-UHFFFAOYSA-N 318.001 4.521 0 40 DJAB Cc1c(Cl)ccc2c(Nc3cccc(C(=O)O)c3)ccnc12 45928669 DUXJLZUKERNPFF-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB O=C(Nc1ccc(Oc2cccc(F)c2)cc1)Nc1ccccn1 84613269 CQXQVIVULQWTBC-UHFFFAOYSA-N 323.327 4.657 0 40 DJAB O=C(CCC1CC1)N1CCCC[C@@H]1c1nc2ccccc2s1 89875012 UUOMMAYYDJLCAM-OAHLLOKOSA-N 314.454 4.540 0 40 DJAB CCCOC(C)(C)C(=O)Nc1cc(C)c(O[C@H](C)CC)c(C)c1 225728417 YYFXWFAFVURVJO-OAHLLOKOSA-N 321.461 4.624 0 40 DJAB C[C@H](NC(=O)NC1CCCCC1)c1ccc(C(C)(C)C)cc1 225755302 VJCAVDGFTKBXRR-AWEZNQCLSA-N 302.462 4.677 0 40 DJAB Cc1c(N)cccc1[C@@H](O)c1ccc2c(c1)oc1ccccc12 226297216 QPANCTWWEDIHMD-FQEVSTJZSA-N 303.361 4.558 0 40 DJAB CCOc1ccc(Br)cc1CNc1cccc(C)c1 409122168 ZXCIQUUAAQKKEB-UHFFFAOYSA-N 320.230 4.768 0 40 DJAB CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 5854293 XLWWERNKTLITEF-GEALJGNFSA-N 320.473 4.952 0 40 DJAB biogenic,in-vitro O=C(N[C@H]1CCCc2ccccc21)c1cccc(C(F)(F)F)c1 6232011 VLEDTLWZTQQHEN-INIZCTEOSA-N 319.326 4.513 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(F)cc(F)c1 6452868 TZSGFGLMFMRWBW-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@@H](C)N[C@H](c1ccccc1)C(C)C 8748713 QOAFCHTUSNQKHL-MJGOQNOKSA-N 324.468 4.617 0 40 DJAB CCCCc1ccc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1 8844077 CIDPNTHYRUOXFB-UHFFFAOYSA-N 319.408 4.523 0 40 DJAB CCOc1ccccc1NC(=O)[C@H](C)Sc1ccc(C)cc1 12412492 HLQPDDNRPWSNNN-AWEZNQCLSA-N 315.438 4.513 0 40 DJAB CCc1ccc(NC(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1 13689145 GUHOGIDMWJUFDG-HNNXBMFYSA-N 319.404 4.808 0 40 DJAB CCCCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 68605462 KOFDXLSKOZCUPG-AWEZNQCLSA-N 300.373 4.940 0 40 DJAB Cc1cc(C)cc(-n2c(-c3cccc(N)c3)nc3ccccc32)c1 73740027 QNMDHGQGEWGBGQ-UHFFFAOYSA-N 313.404 4.892 0 40 DJAB Cc1cc(OCc2cc(F)cc(F)c2)ccc1Br 95915348 QFXLWTSVLVQJBN-UHFFFAOYSA-N 313.141 4.615 0 40 DJAB Cc1cccc([C@H]2N[C@H](c3cccc(C)c3)[C@@H](C)C(=O)[C@H]2C)c1 101790422 AHESAKCLGLIIOI-JSJNYSNDSA-N 307.437 4.530 0 40 DJAB CCc1ccc(C[C@@H](Sc2ccc(Cl)cc2)C(=O)O)cc1 225044179 VRPMYOCQNSJMJT-MRXNPFEDSA-N 320.841 4.690 0 40 DJAB CCCOC(=O)c1ccc(Nc2ccc(C)c(Cl)c2)c(N)c1 225426791 FXVVZOXDOPBACW-UHFFFAOYSA-N 318.804 4.541 0 40 DJAB CC1=CC(=O)N(c2cc(C)ccc2C)[C@@H]1c1ccc(Cl)cc1 3265208 AVUFJIQDFPGYJQ-IBGZPJMESA-N 311.812 4.991 0 40 DJAB Cc1csc(NC(=O)CC(c2ccccc2)c2ccccc2)n1 3562055 ZKBFDFAHXVPPPC-UHFFFAOYSA-N 322.433 4.612 0 40 DJAB Cc1csc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)n1 4738947 JTRUVLYRTZKJSV-SFQUDFHCSA-N 320.417 4.631 0 40 DJAB Cc1ccc(NC(=O)CSCc2ccccc2Cl)c(C)c1 7094209 GORHVKBZQFJSBC-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB O=C(Nc1ccccc1F)c1ccccc1OCc1ccccc1 8722857 BJIOXFKWIDOBPJ-UHFFFAOYSA-N 321.351 4.657 0 40 DJAB Fc1ccccc1COc1ccc2ccccc2c1CNC1CC1 16525845 QIRZMGFKPYTEBX-UHFFFAOYSA-N 321.395 4.810 0 40 DJAB O=[P@@]1(c2ccccc2)Nc2ccccc2N1C1CCCCC1 17355307 PLRPPJOAEOLSDW-QFIPXVFZSA-N 312.353 4.770 0 40 DJAB Cc1ccc(-c2onc(C)c2C(=O)Nc2c(C)cccc2C)cc1 35671959 MZQIPFBDERNGCA-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB CC[C@@H](C)Nc1ncccc1[C@H]1CCCN1Cc1ccccc1 72213373 RKAGPTYFLJXVLF-VQIMIIECSA-N 309.457 4.629 0 40 DJAB Cc1nc(Cl)ccc1[C@H]1CCCCN1C(=O)OC(C)(C)C 72217929 QPNRPYLFVMNMLM-CYBMUJFWSA-N 310.825 4.506 0 40 DJAB C[C@H](c1ccccn1)N(C)Cc1ccc(-c2ccccc2F)o1 95468625 NCUKLVPGSRYDFG-CQSZACIVSA-N 310.372 4.674 0 40 DJAB COc1ccc(-c2nc3cc(C)cc(Cl)c3[nH]2)cc1Cl 216916541 BPQKCFWXSJXZOW-UHFFFAOYSA-N 307.180 4.854 0 40 DJAB O=C(NCCCc1ccc(Cl)cc1)Nc1cccc(Cl)c1 222628918 DWKOYPSXUMECKH-UHFFFAOYSA-N 323.223 4.748 0 40 DJAB COc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1C 222959024 YNMKLQHYNHLSFM-SFHVURJKSA-N 311.425 4.521 0 40 DJAB CC[C@H](NC(=O)CCc1ccccc1)c1ccc2c(c1)CCCC2 223022854 XLPGPAOYPKXAGY-NRFANRHFSA-N 321.464 4.766 0 40 DJAB COc1ccccc1CCC(=O)c1cc(Cl)cc(Cl)c1 2516483 QURMTIUAUKDCDV-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB CC1(C)COC(CCCC(=O)c2ccc(C(C)(C)C)cc2)OC1 2518101 SFENCIAHRLZDCS-UHFFFAOYSA-N 318.457 4.736 0 40 DJAB Cc1cccc(CSc2ncnc3c2oc2ccccc23)c1 4106820 LTQIFJYRQICSIT-UHFFFAOYSA-N 306.390 4.977 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)COc1ccccc1C(C)C 5750079 RCNHLOFVIMXEGB-UHFFFAOYSA-N 317.816 4.789 0 40 DJAB CC(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 9141311 YKERFVNICCBNCF-UHFFFAOYSA-N 308.381 4.751 0 40 DJAB Cc1nc(C)c(C(=O)Nc2ccccc2Oc2ccccc2)s1 12776326 QQLFQCHTOQFAFY-UHFFFAOYSA-N 324.405 4.805 0 40 DJAB C[C@@H](c1ccccc1)N(C)C(=O)CCCc1c[nH]c2ccccc12 12937091 NEHAVVNTHIVRBV-INIZCTEOSA-N 320.436 4.710 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1cccc2ccccc12 13994405 KOHQYSOTSDAGHB-IBGZPJMESA-N 319.404 4.944 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c1C 20452455 RPFFOSXSWPNKBD-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CCCCNCc1ccc(-c2ccc(Br)c(C)c2)o1 20875752 RBNLTLVGKZBHOW-UHFFFAOYSA-N 322.246 4.907 0 40 DJAB c1csc(-c2cc(CN3CCC[C@@H]4CCCC[C@@H]43)no2)c1 57590571 ZCRCKCFAYICQFN-ZFWWWQNUSA-N 302.443 4.558 0 40 DJAB CC(=O)c1c(C)cc(C)c(CNC2(c3ccccc3)CCC2)c1C 64343703 MPTOUXZPZXVJSZ-UHFFFAOYSA-N 321.464 4.983 0 40 DJAB Cc1cn(-c2ccc(Br)c(F)c2)c2ccccc12 95915963 BWAWQNVJOWNLMG-UHFFFAOYSA-N 304.162 4.841 0 40 DJAB CC1(C)[C@@H]2CC[C@@H]1[C@H]1C(c3ccccc3)=NN(c3ccccc3)[C@H]21 102448322 ZDLCCSXUCSBHBK-WERVVEIQSA-N 316.448 4.962 0 40 DJAB CCOC(=O)c1ccc2oc(-c3cccc4ccccc34)nc2c1 216793429 SSXWQAVAQIPSFQ-UHFFFAOYSA-N 317.344 4.825 0 40 DJAB CC(C)c1[nH]c2ccc(Br)cc2c(=O)c1C(C)C 685938067 IPJDGESOLASNQL-UHFFFAOYSA-N 308.219 4.537 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2ccc3ccccc3c2)cc1 258779 BDXAOLSVQRBHCF-MDWZMJQESA-N 303.361 4.500 0 40 DJAB biogenic Cn1c(=O)c(-c2ccc(Cl)cc2)c(Cl)c2ccccc21 344154 GUIYJVFWBDXMGY-UHFFFAOYSA-N 304.176 4.512 0 40 DJAB Fc1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 572734 YLKOBGRXHIZHIL-UHFFFAOYSA-N 302.352 4.891 0 40 DJAB CC(C)c1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1 2630228 XCAYEPHQYZFBOL-UHFFFAOYSA-N 322.813 4.565 0 40 DJAB Cc1ccc(-c2cnc(NCc3cccc(Cl)c3)n2C)cc1 4678614 VWDKAJNGLPWRTJ-UHFFFAOYSA-N 311.816 4.661 0 40 DJAB CN(Cc1ccccc1)C(=O)c1ccc(Oc2ccccc2)cc1 6528608 UUNUMKVIVJUMEG-UHFFFAOYSA-N 317.388 4.751 0 40 DJAB C[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H]1C 6930435 KPBSACQEDPKOSX-RULNRJAQSA-N 300.229 4.548 0 40 DJAB c1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1 7524255 ZMHSNTLJQRUNNJ-UHFFFAOYSA-N 316.404 4.760 0 40 DJAB Cc1ccc2c(c1)S[C@H](C(=O)Nc1cc(Cl)ccc1C)C2 11479492 KQRWPJZURSDJQK-INIZCTEOSA-N 317.841 4.612 0 40 DJAB CN(C)CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 21992584 QUFZVVNFYXEIAK-KRWDZBQOSA-N 323.358 4.777 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(F)c1F 28210605 DIWPSQYJQHUNKL-UHFFFAOYSA-N 320.097 4.663 0 40 DJAB O=C1C[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)C1 31720495 RPLOEIIZAYQBAW-IAGOWNOFSA-N 320.219 4.728 0 40 DJAB Cc1ccc(NC(=O)c2c(F)cccc2F)cc1C(F)(F)F 32902827 KNXWFHGWZXJQOP-UHFFFAOYSA-N 315.241 4.544 0 40 DJAB CCCC(C)(C)NC(=O)c1cnc(-c2ccccc2Cl)s1 65041087 LFJZKXVDVGUFFB-UHFFFAOYSA-N 322.861 4.772 0 40 DJAB Cc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(C)no2)cc1 71195161 XTVMLQWONKHTEL-UHFFFAOYSA-N 315.376 4.811 0 40 DJAB Cc1cc(C)c(NC(=S)Nc2ccc(C)c(F)c2)c(C)c1 71761679 ORQQBYFLMQTTNQ-UHFFFAOYSA-N 302.418 4.868 0 40 DJAB CN1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1 72348564 QMZFULKHSQHCKF-CQSZACIVSA-N 320.358 4.577 0 40 DJAB Cc1cc2[nH]c(-c3ccccc3Br)nc2cc1Cl 73638976 UKVQYDLWCZGKBK-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(C(C)C)cc1 113951606 RLXXOTVFPBRTDV-GOSISDBHSA-N 315.388 4.745 0 40 DJAB C/C=C(\CC[C@@H]1NCCc2c1[nH]c1ccccc21)[Si](C)(C)C 195498429 MWWNDHSQBOESHH-IDMFWIATSA-N 312.533 4.959 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@H](CC)Oc1cccc(C)c1C 224466428 DGJVFTYMUVVYBN-MSOLQXFVSA-N 319.489 4.793 0 40 DJAB O=C(CCCCCBr)c1ccc(F)c(Cl)c1 382682460 BYHRZLOYLAPSAO-UHFFFAOYSA-N 307.590 4.617 0 40 DJAB CC(C)N1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O 409023600 IGSZSLJMCDPJKS-SFQUDFHCSA-N 323.417 4.798 0 40 DJAB CCCn1c(Cc2ccccc2)nnc1SCc1ccccc1 409093974 CAAPXFTTYWMYPF-UHFFFAOYSA-N 323.465 4.571 0 40 DJAB COc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1C 245178 AKGDZLJJJRKIID-UHFFFAOYSA-N 323.392 4.544 0 40 DJAB biogenic Fc1ccccc1Nc1nc(-c2ccncc2)nc2ccccc12 544879 DGBZCQBUXAQKHE-UHFFFAOYSA-N 316.339 4.575 0 40 DJAB C[C@@H]1CCc2sc3ncnc(Nc4ccc(F)cc4)c3c2C1 547866 IQJBUDLDVCOBRT-SNVBAGLBSA-N 313.401 4.699 0 40 DJAB CCCCc1ccc(NC(=O)/C=C/c2ccccc2OC)cc1 1782291 GNCFPVVEQLEANU-NTCAYCPXSA-N 309.409 4.690 0 40 DJAB COc1ccc(Nc2nc(-c3cc(C)n(C)c3C)cs2)cc1 3358293 NQVDLYISGROWDY-UHFFFAOYSA-N 313.426 4.518 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(SC(F)F)cc2)cc1 6937073 AANJZUMGXFBHLO-UHFFFAOYSA-N 308.353 4.954 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1Cl 13840391 PRYZIJCFDXQONO-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCOc1ccc(Nc2nc(C)nc3sc(CC)cc23)cc1 14904458 FTQBPYZOSVSWFM-UHFFFAOYSA-N 313.426 4.704 0 40 DJAB C[C@H]1CCc2cc(F)ccc2N1C(=O)c1c(F)cccc1Cl 16740312 GAMWFWOFXQQITF-JTQLQIEISA-N 321.754 4.600 0 40 DJAB Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc1 21364435 UQGHBFMYFBJAMF-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB CCn1cc(C(=O)N(C)[C@H](C)c2ccc(F)cc2)c2ccccc21 32841887 BORQPVMVEMIFSR-CQSZACIVSA-N 324.399 4.634 0 40 DJAB Cc1cccc(NC(=O)N[C@H](C)c2cccc(Cl)c2)c1C 40095344 IVCDLEDCLXOBQH-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(F)c1 40833600 VHFYWGRJQKGNOJ-UHFFFAOYSA-N 300.160 4.644 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2cccc3ccccc23)cc1C 64982604 VTWNDOQKEZFYDG-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB COc1ccc(-c2cc(Cl)nc(-c3cccc(F)c3)n2)cc1 78401267 IALBMWROUKPWRP-UHFFFAOYSA-N 314.747 4.612 0 40 DJAB COc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1 95917307 NOZNEJZPVGHZOW-UHFFFAOYSA-N 304.345 4.719 0 40 DJAB FC(F)(F)c1ccc(Br)c2c(Cl)ccnc12 102006373 ZDFWRXNSKUIVIV-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB COc1ccc(Cc2cc(Br)ccc2Cl)cc1 113265646 QBMACPLNLMUFGJ-UHFFFAOYSA-N 311.606 4.702 0 40 DJAB in-vitro Cc1ccc(Cl)cc1Nc1ccc(C(=O)OC(C)C)cc1N 225426430 KKQYXQUBVVZUDF-UHFFFAOYSA-N 318.804 4.539 0 40 DJAB CCc1nc(C(C)C)c(-c2cccc(Cl)c2)cc1C(=O)O 585265647 WLAMBSRLOBOUAS-UHFFFAOYSA-N 303.789 4.786 0 40 DJAB Cc1ccc(Oc2ccccc2OCC[C@@H]2CCCN2C)cc1 585266219 POYRTBGGUJLQBX-KRWDZBQOSA-N 311.425 4.650 0 40 DJAB COc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c1 482285 OKKRHDNCKVMYKU-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1 4664797 LJVRHXYLDIZONR-UHFFFAOYSA-N 307.393 4.874 0 40 DJAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1F 12797388 FQTPKSGHGYCHGK-SECBINFHSA-N 312.171 4.624 0 40 DJAB CC[C@H](CNCc1ccccc1Cl)Oc1ccccc1C 19737607 FHIXCPHRXXGNLD-MRXNPFEDSA-N 303.833 4.596 0 40 DJAB CC(C)(C)c1ccc(OC[C@H]2CCCNC2)c(C(C)(C)C)c1 20221676 IJWPGBOKUJLOAP-HNNXBMFYSA-N 303.490 4.660 0 40 DJAB Cc1ccc2c(NC(=O)c3cccc(OC(C)C)c3)cccc2n1 21595494 MOPNRYCOIWXWCE-UHFFFAOYSA-N 320.392 4.583 0 40 DJAB CSc1ccccc1C(=O)N[C@@H](C)c1ccc(Cl)s1 40074623 UGXYTXHMWMBSDF-VIFPVBQESA-N 311.859 4.614 0 40 DJAB CC(C)(C)c1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1 95633992 ITPYJGNSORPSBV-UHFFFAOYSA-N 316.441 4.982 0 40 DJAB O=C(/C=C/c1ccccc1Cl)NCCSC1CCCCC1 409027079 XBLWYVHKDFPWDN-ZHACJKMWSA-N 323.889 4.535 0 40 DJAB Cc1ccc(C(=O)Nc2ccccc2Cl)cc1Br 38508 VHEPRRVQILRQOT-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB Cc1ccc(C(=O)Nc2nc3cc(Cl)c(C)cc3s2)cc1 569707 ICPWKZTWJGGKOM-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB Cc1cc(C)cc(C(=O)N(C)Cc2cccc(C(F)(F)F)c2)c1 1391300 WVRWZEWRPLDFEY-UHFFFAOYSA-N 321.342 4.594 0 40 DJAB CCCC[C@H](CC)C(=O)Nc1c(F)c(F)c(F)c(F)c1F 2088199 VRSMMKGPFCIGGI-ZETCQYMHSA-N 309.278 4.537 0 40 DJAB CC[n+]1c(C)n(-c2ccccc2)c2cc(Cl)c(Cl)cc21 3167982 VUJNRLODNAPZEQ-UHFFFAOYSA-N 306.216 4.553 0 40 DJAB COc1ccccc1-c1csc(N[C@@H](C)c2ccccc2)n1 3417172 XCPUNGSBKOGZME-ZDUSSCGKSA-N 310.422 4.992 0 40 DJAB COc1ccc(CCC(=O)Nc2c(C)cccc2C(C)C)cc1 6207637 QHUDUWHJWNDDOV-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB CC[C@@H](C)c1ccccc1NC(=O)CCc1ccc(OC)cc1 7349881 IPCOQFWHUZPKCL-OAHLLOKOSA-N 311.425 4.780 0 40 DJAB O=C(N[C@@H](c1ccccc1)C1CC1)N[C@@H](c1ccccc1)C1CC1 9935703 VBGRCWXHDKORHB-PMACEKPBSA-N 320.436 4.588 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)N2CCCc3ccccc32)cc1 10356934 LUUZSPIYESBQLU-UHFFFAOYSA-N 321.464 4.896 0 40 DJAB CSc1ccc(CN(C)C(=O)Nc2ccc(Cl)cc2)cc1 14255072 PCIWQLDCYKDIII-UHFFFAOYSA-N 320.845 4.726 0 40 DJAB CC[C@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccc(C)cc1 24589484 IFIQEHQOUODSIW-QAPCUYQASA-N 313.466 4.743 0 40 DJAB Cc1ccc(-c2ccc(C(=O)Nc3ncccc3C)o2)cc1C 33749135 TWVQWVQIMXZGRJ-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Cc1ccc(C[S@](=O)Cc2c(Cl)cccc2Cl)cc1 58378381 FUMLWOBOPKKWOY-LJQANCHMSA-N 313.249 4.751 0 40 DJAB CCSc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 72217148 IIEQWPMJAPQYMH-GOSISDBHSA-N 312.482 4.921 0 40 DJAB Cc1nc(N(C)Cc2ccccc2)ccc1SC(C)(C)C 72224451 DWJHFIRODDELKF-UHFFFAOYSA-N 300.471 4.917 0 40 DJAB CCSc1ccccc1NC(=O)[C@@H](CC)Oc1ccccc1 222864358 UORAPWCDEAUCAK-MRXNPFEDSA-N 315.438 4.595 0 40 DJAB COCc1cccc(NC(=O)CCc2cccc3ccccc23)c1 224940462 CRAGVPXQZMESRQ-UHFFFAOYSA-N 319.404 4.558 0 40 DJAB CCC[C@H](C(=O)O)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C 260616398 JYWZGXMZCSXWQQ-GDBMZVCRSA-N 303.446 4.649 0 40 DJAB CN(Cc1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1Cl 726941208 FIRGXBNUWHSXHD-UHFFFAOYSA-N 320.223 4.502 0 40 DJAB COc1ccc(OCc2cc(-c3ccc(Cl)cc3)no2)cc1 1393802 JMHSIXDMWJSNLA-UHFFFAOYSA-N 315.756 4.583 0 40 DJAB Cc1ccccc1S(=O)(=O)C(c1ccccc1)c1ccccc1 1653043 YFXCMARVWFKTJO-UHFFFAOYSA-N 322.429 4.558 0 40 DJAB CC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 3111098 OIBMMIVPYVYGOB-UHFFFAOYSA-N 322.227 4.559 0 40 DJAB CC(C)c1ccc2nc(NC(=O)c3cccc(F)c3)sc2c1 4348321 QLIIOJXKNXFQHQ-UHFFFAOYSA-N 314.385 4.811 0 40 DJAB O=C(CCc1ccccc1)Nc1cc(-c2ccccc2)ccc1O 5773306 YLEDMADSTMXXSQ-UHFFFAOYSA-N 317.388 4.631 0 40 DJAB O=C(CSc1ccc(Cl)cc1)Nc1ccccc1Cl 6124081 LIAANXIKALMXTM-UHFFFAOYSA-N 312.221 4.724 0 40 DJAB O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCCCCC1 6284271 MNRCDXLLSKMWPT-UHFFFAOYSA-N 307.437 4.735 0 40 DJAB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(C)C)c(C)c1 6362191 ULAUIYFFXBHNNQ-UHFFFAOYSA-N 317.454 4.536 0 40 DJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccccc1C(C)C 8050787 KDVXDAUSTNOUIH-QGZVFWFLSA-N 315.388 4.745 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C)cc1C 8492435 KTPKQDNANHEEFN-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cc1ccccc1NC(=O)Cc1nc(-c2ccccc2)c(C)s1 11179673 LNYZQQRWRGINIS-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@@H](C)Oc1ccc(C)cc1 15960636 DLAVELYXFGTLCW-OAHLLOKOSA-N 311.425 4.526 0 40 DJAB CC1=Nc2c(-c3ccc(F)cc3)c(C)nn2[C@H](c2ccco2)C1 17031928 HHHBGEKNBPLGKE-HNNXBMFYSA-N 309.344 4.676 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)c1 20110288 CLNVCSRXCHWNAQ-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB CCCCCC(=O)Nc1ccc(Cl)c(-c2ccc(CO)o2)c1 20136639 IUIVBTWZBROWQV-UHFFFAOYSA-N 321.804 4.611 0 40 DJAB Cc1nn(-c2ccc(NC(=O)CC(C)(C)C)cc2)c(C)c1Cl 27925167 STTJUIXDUGUQDR-UHFFFAOYSA-N 319.836 4.517 0 40 DJAB C[C@H](NC(=O)CCCc1cccs1)c1ccc(Cl)s1 36394129 XCRCMWXBNLMFMZ-JTQLQIEISA-N 313.875 4.663 0 40 DJAB Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@@H]3C2)c(Cl)c1 40096888 IBSSGPIGMVYSAM-ZIAGYGMSSA-N 306.837 4.692 0 40 DJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2ccccc2C)c1 69634234 XXENLWFYBLGCPN-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB C[C@H]1C[C@@H](C)CN(Cc2ccc3oc(-c4ccccc4)nc3c2)C1 216788915 ZBBVFTHQSSVTLD-IYBDPMFKSA-N 320.436 4.973 0 40 DJAB CCCNCc1c(C)n(CC(C)C)c2ccc(OCCC)cc12 223767281 JGYZVCJAQPAFPP-UHFFFAOYSA-N 316.489 4.894 0 40 DJAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1cccc2ccccc12 409176855 ZLJFITLXIZMOKA-PBHICJAKSA-N 313.466 4.627 0 40 DJAB Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1 364719 XUPZNDPCCWJBQB-NSHDSACASA-N 324.207 4.708 0 40 DJAB COC1=CC2=CC[C@H]3[C@@H]4CC[C@@]5(CO5)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 3982466 HECCEGWAJYZYKW-QMFSVNIWSA-N 314.469 4.858 0 40 DJAB CCOc1ccc/c(=N\c2ccc(C)cc2)c2c(C)oc(C)c12 5316967 XZQZCBJAGXIOFY-HEHNFIMWSA-N 307.393 4.989 0 40 DJAB Cc1ccc(-c2n[nH]c(SCc3cccc(Cl)c3)n2)cc1 5868148 LVJDEEQEOXUOKV-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB Fc1ccc(-c2csc3ncnc(Oc4cccnc4)c23)cc1 7039843 OFASBMSZYOSIAL-UHFFFAOYSA-N 323.352 4.685 0 40 DJAB COc1ccc(-c2cc(COc3ccc(Cl)cc3)on2)cc1 11298557 AVMCPXSZSLULRD-UHFFFAOYSA-N 315.756 4.583 0 40 DJAB CC[C@@H](NC(=O)Nc1ccccc1OC)c1ccc(C)c(C)c1 20536579 YPFYDRBHBCRXQF-MRXNPFEDSA-N 312.413 4.585 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(F)c(F)c2F)cc1C 22540209 AGQCYUHZCDWXLD-LBPRGKRZSA-N 321.342 4.520 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)N(C1CC1)[C@H](C)C(C)C 32824767 HGEZMBRCEWIPHB-MRXNPFEDSA-N 322.452 4.706 0 40 DJAB CCCCOc1cccc(-c2nn(-c3ccccc3)cc2C=O)c1 53944030 ZHVHREAETFUGTK-UHFFFAOYSA-N 320.392 4.531 0 40 DJAB C[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1 58162918 ZDPOJIDQFHZUOB-ZDUSSCGKSA-N 317.429 4.816 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)N[C@H]1C[C@@H]2CC[C@@H]1C2 100107187 USJJCOFBIKHOIP-BSIFCXSSSA-N 319.448 4.513 0 40 DJAB O=C(CCc1cccc2ccccc12)NCc1ccccc1Cl 222666781 DGZRUKCIVNXBFX-UHFFFAOYSA-N 323.823 4.742 0 40 DJAB O=C(NC1(c2cccs2)CCCC1)c1ccccc1Cl 390827758 JXRUMBNNULNSKU-UHFFFAOYSA-N 305.830 4.601 0 40 DJAB COc1ccccc1Nc1nc(-c2cc(C)ccc2C)c(C)s1 409046267 JSAMCASDJPHMOD-UHFFFAOYSA-N 324.449 5.488 0 40 DJAB CCC(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1 75433 TZGOMZUKGHOHOR-UHFFFAOYSA-N 309.287 4.846 0 40 DJAB Cc1ccc(C(=O)CSc2cc(C)c3ccccc3n2)cc1 76355 KMFHEKJRELEEDU-UHFFFAOYSA-N 307.418 4.827 0 40 DJAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)C1CCCCC1 267566 NCTXAIABXQTIBJ-UHFFFAOYSA-N 319.408 4.749 0 40 DJAB CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1 341396 WUQLFRLKEHWMMG-UHFFFAOYSA-N 301.361 4.872 0 40 DJAB aggregator CSc1nc(Oc2ccc(Cl)cc2)c2ccccc2n1 1392706 KWWOPHQBEYKVCD-UHFFFAOYSA-N 302.786 4.797 0 40 DJAB CSc1ccccc1-c1nnc(SCc2ccccc2)o1 1397958 RVRIDSLQTYFKFK-UHFFFAOYSA-N 314.435 4.751 0 40 DJAB Cc1ccc(C)c(C(=O)c2ccc(CN3CCCCC3)cc2)c1 2514512 HBBJRNQOSIQFPB-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB CC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)s2)cs1 3257070 CEEMBYUQMYNCQZ-UHFFFAOYSA-N 300.836 4.510 0 40 DJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1c(C)cccc1C(C)C 3591999 VRRIFJYBOWUOCJ-GOSISDBHSA-N 311.425 4.915 0 40 DJAB c1ccc(Cc2nc3ccccc3nc2Cc2ccccc2)cc1 3844704 PIUMNEGUDKLNJL-UHFFFAOYSA-N 310.400 4.811 0 40 DJAB biogenic N=C1c2ccccc2CN1c1cccc(Oc2ccccc2)c1 3885546 RRMKATKXVYKVNF-UHFFFAOYSA-N 300.361 4.824 0 40 DJAB CCN(C(=O)c1cc2ccccc2o1)C12CC3CC(CC(C3)C1)C2 5957395 NRGYUUSIFQNGNT-UHFFFAOYSA-N 323.436 4.864 0 40 DJAB C[C@H](CC(=O)Nc1nc2ccc(F)cc2s1)c1ccccc1 6886537 GZAQRDLRBQSZIZ-LLVKDONJSA-N 314.385 4.568 0 40 DJAB COc1c(Cl)cc(Cl)cc1CNCc1ccc(C)cc1 7538148 XSWMWCHFPMRCAH-UHFFFAOYSA-N 310.224 4.600 0 40 DJAB Cc1cc(C)c2nc(NC(=O)c3sccc3C)sc2c1 7778875 GSHQRYRMPNCEPF-UHFFFAOYSA-N 302.424 4.535 0 40 DJAB O=C(c1ccc2c(c1)CCCC2)N1CCC[C@H]1c1ccccc1 9957625 XFVNOJYORULSON-FQEVSTJZSA-N 305.421 4.543 0 40 DJAB CC(C)c1ccc(-c2nc(C(=O)N3CCCCC3)cs2)cc1 13010027 SHDHPJAOZCAZSZ-UHFFFAOYSA-N 314.454 4.560 0 40 DJAB Cc1cc(C)c(C(=O)Nc2ccccc2C(F)(F)F)c(C)c1 14250125 YDHNMYLHCACBDW-UHFFFAOYSA-N 307.315 4.883 0 40 DJAB Cc1ccc([C@@H](NC(=O)c2cccs2)c2ccccc2)cc1 14577276 JKWNFADCXGDHCL-SFHVURJKSA-N 307.418 4.576 0 40 DJAB Cc1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccccc1C 20049404 ZXZHMISQTGSZPL-NRFANRHFSA-N 315.416 4.823 0 40 DJAB CCc1cccc(C)c1NC(=O)CSCc1ccccc1F 23410993 VEQAPQRPUUPWPS-UHFFFAOYSA-N 317.429 4.568 0 40 DJAB C[C@@H](Sc1ccc(F)cc1F)c1nc(-c2cccs2)no1 26111376 BUWGOXDOWWHWSW-MRVPVSSYSA-N 324.377 4.930 0 40 DJAB Cc1ccc(-c2nc(-c3nc4ccccc4s3)c(N)o2)cc1 26509756 NGKXVZHTGNEFJO-UHFFFAOYSA-N 307.378 4.509 0 40 DJAB O=C([C@@H]1CCCc2ccccc21)N(Cc1ccco1)C1CCCC1 70039659 XUTQJKMLJXGSIW-HXUWFJFHSA-N 323.436 4.671 0 40 DJAB COc1ccc2cc(C(=O)c3ccc(SC)cc3)ccc2c1 95917092 DRJIJAXUIKGEJG-UHFFFAOYSA-N 308.402 4.801 0 40 DJAB CCCCC(=O)c1ccc(Br)cc1C(F)(F)F 109710870 BKDPZOAMYFDZBL-UHFFFAOYSA-N 309.125 4.841 0 40 DJAB CCCS[C@@H]1C(C)=C(C)C(=O)N1[C@H](C)CCc1ccccc1 199411203 CIWBBCKXCJAWMA-AUUYWEPGSA-N 317.498 4.656 0 40 DJAB Cc1cccc(C)c1C[C@H](Sc1ccc(Cl)cc1)C(=O)O 225032294 YXCJJNJWJSMRLZ-INIZCTEOSA-N 320.841 4.745 0 40 DJAB CCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCCC)cc1 225733327 IWWDSLSPIGHOLQ-IBGZPJMESA-N 321.461 4.645 0 40 DJAB CC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 253611248 FBMMXOLGRMTVQU-PITAUUNKSA-N 316.485 4.803 0 40 DJAB Fc1ccc(Cl)cc1C=C(Br)Br 307227991 GRGTYTYJWCHVPJ-UHFFFAOYSA-N 314.379 4.567 0 40 DJAB FC(F)(F)c1cccc(NCc2cc(-c3ccccc3)no2)c1 523695342 IUEHXFNWAAQDBV-UHFFFAOYSA-N 318.298 4.973 0 40 DJAB CCC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1 528424329 QJMYJFPUHDEEBX-HNNXBMFYSA-N 302.805 4.566 0 40 DJAB O=C1CS[C@H](c2ccc(Cl)cc2)N1c1ccccc1Cl 198426 CZLHVSPBJRBRED-OAHLLOKOSA-N 324.232 4.772 0 40 DJAB O=C(c1ccccc1Cl)n1c2c(c3ccccc31)CCCC2 1640154 UWYOSIHEXNLKSV-UHFFFAOYSA-N 309.796 4.862 0 40 DJAB CCCCN(C)Cc1ccc(OCc2ccccc2)c(OC)c1 4680200 ITARZSYJSDVROV-UHFFFAOYSA-N 313.441 4.506 0 40 DJAB Cc1cccc2c1[C@@H]1c3c(C)cccc3[C@H](CC(=O)O)C[C@@H]1CC2 5742924 XWLULYBRJARUIE-PNLZDCPESA-N 320.432 4.960 0 40 DJAB COCc1c(C(=O)Nc2c(C)cc(C)cc2C)oc2ccccc12 6151932 VQBZDAFDYKDHLL-UHFFFAOYSA-N 323.392 4.757 0 40 DJAB C[C@@H]1CCC[C@@H](C)N1C(=S)Nc1ccc(Cl)c(Cl)c1 6795008 GAYQIKIIBPUHOO-NXEZZACHSA-N 317.285 4.953 0 40 DJAB O=C(CCSCc1ccccc1)Nc1cccc(Cl)c1 7685440 DCSMAPLCKUJJIX-UHFFFAOYSA-N 305.830 4.602 0 40 DJAB O=C(CCCOc1ccccc1)Nc1ccc(Cl)cc1Cl 8274638 HDXAENFIQWFRGJ-UHFFFAOYSA-N 324.207 4.791 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(C)c(Cl)c1 13994857 XRWFMSZCXUDQPU-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB c1ccc2c(c1)C(O[C@H]1CCCCO1)c1ccccc1[C@@H]1C[C@H]21 43761814 FMUOOONUTKTPBM-HWPVKAJDSA-N 306.405 4.904 0 40 DJAB O=C(Nc1ccccc1)N1CCC[C@@H]1c1ccccc1Cl 46018601 UNCRKFLXLNZPAI-MRXNPFEDSA-N 300.789 4.709 0 40 DJAB Fc1cc(Br)ccc1-c1nc2ccccc2s1 73638260 RASQJYOSCWVLOE-UHFFFAOYSA-N 308.175 4.865 0 40 DJAB BrC1(Br)[C@H]2CC/C=C\CCCC[C@@H]21 104138650 FMLIDPAVUZBTIQ-CVLTWBRKSA-N 308.057 4.629 0 40 DJAB CC[C@H](c1ccccc1)[S@](=O)[C@H](C)c1c(F)cccc1F 108351945 ZOBKMYLPMBHCLW-FFUDGTDTSA-N 308.393 4.926 0 40 DJAB O=C1CS[C@@H](c2ccc(Cl)cc2)N1c1ccccc1Cl 198427 CZLHVSPBJRBRED-HNNXBMFYSA-N 324.232 4.772 0 40 DJAB Cc1nc2ccc(Cl)cc2c(=O)n1-c1cccc2ccccc12 352574 WSADZPHIONOAGF-UHFFFAOYSA-N 320.779 4.501 0 40 DJAB Clc1ccccc1Nc1ncnc2sc3c(c12)CCCC3 520709 DOEKLFYRPUTMBN-UHFFFAOYSA-N 315.829 4.967 0 40 DJAB CCOc1ccc2c(=O)c(Oc3cc(C)cc(C)c3C)coc2c1 2886953 GZDGHFCPCMWDFE-UHFFFAOYSA-N 324.376 4.909 0 40 DJAB Cc1csc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1 3403117 SMMPEITXGUZUPK-UHFFFAOYSA-N 320.845 4.555 0 40 DJAB COc1cc2ccccc2cc1C(=O)Nc1ccc2c(c1)CCC2 3517527 JIIYOBCTSKPUKU-UHFFFAOYSA-N 317.388 4.589 0 40 DJAB Cc1cccc(CCCNC(=O)c2ccc(Cl)cc2Cl)c1 10110603 QYZLHGMPRBVGRR-UHFFFAOYSA-N 322.235 4.664 0 40 DJAB CC(C)c1ccc(CCC(=O)N2c3ccccc3C[C@@H]2C)cc1 10449921 WZXZTSLKHZZIOT-INIZCTEOSA-N 307.437 4.720 0 40 DJAB Cc1ccc2[nH]c(=O)c(CNc3cccc4ccccc34)cc2c1 13561381 NZMBCADFRNMLKD-UHFFFAOYSA-N 314.388 4.602 0 40 DJAB O=C1C[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)C1 17005073 RPLOEIIZAYQBAW-CALCHBBNSA-N 320.219 4.728 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1c(F)cccc1F 19075109 YDWBGXXBGKGAGC-UHFFFAOYSA-N 317.122 4.916 0 40 DJAB CSc1cccc(NC(=O)[C@@H](C)Sc2ccccc2)c1 24068642 NWNKIRLDIZNSJZ-GFCCVEGCSA-N 303.452 4.528 0 40 DJAB O=C(Nc1ccccc1)c1ccc(OCc2cccs2)cc1 32815627 PKWBEJYKGFRJLK-UHFFFAOYSA-N 309.390 4.579 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1SC 44886048 YSCBJHPGMCGXDN-INIZCTEOSA-N 315.438 4.513 0 40 DJAB CC(C)c1ccc(CNC(=O)c2ccc(F)cc2Cl)cc1 72331675 WTHCGCXWJOOIPL-UHFFFAOYSA-N 305.780 4.533 0 40 DJAB O=C(c1cccc(OC(F)(F)C(F)F)c1)C1CCCCC1 95740212 KWZUXZUAUPDYOE-UHFFFAOYSA-N 304.283 4.686 0 40 DJAB CCCCN1c2cc(Cl)c(C(=O)O)cc2[C@@H](C)CC1(C)C 223778323 YFMRREQJKAMUSI-NSHDSACASA-N 309.837 4.931 0 40 DJAB CC[C@H](C)Oc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)cc1C 225608222 QUOXUXRRSBYUBC-HNAYVOBHSA-N 321.461 4.562 0 40 DJAB Cc1cccc2c(C(=O)NC(C)(C)C)cc(-c3ccccc3)nc12 45107 YIVSPUDWIPSWHP-UHFFFAOYSA-N 318.420 4.739 0 40 DJAB CC[C@@H](C)c1ccc(NC(=O)CCc2ccc(OC)cc2)cc1 3282453 MQCFPCRHGQECSY-OAHLLOKOSA-N 311.425 4.780 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1cccc(F)c1 3337259 LHBCNYWDVLTEQT-UHFFFAOYSA-N 305.780 4.856 0 40 DJAB CC(C)CC[C@@H](CCNC(=O)c1cccs1)c1ccco1 5245683 CBVGUMRYPAJOTC-AWEZNQCLSA-N 305.443 4.681 0 40 DJAB Cc1ccc(C(=O)/C=C\c2ccccc2Br)cc1 5362955 ZGNHNULUOJGNCS-KHPPLWFESA-N 301.183 4.654 0 40 DJAB c1ccc(C2=N[C@@H](c3cccs3)N[C@H]2c2ccccc2)cc1 16478124 QLWSFZWQNFVVEC-HKUYNNGSSA-N 304.418 4.581 0 40 DJAB O=C(Nc1cccc(-c2cnco2)c1)c1cc2ccccc2s1 58062643 RVTZKXPFHCVBIV-UHFFFAOYSA-N 320.373 4.809 0 40 DJAB C[C@@H](c1ccccc1Cl)N(C(=O)NC1CCCCC1)C1CC1 62581924 QJWORCONHXRCRF-ZDUSSCGKSA-N 320.864 4.908 0 40 DJAB O=C(Nc1ccc2[nH]ccc2c1)N1CCC[C@@H]1c1ccc(F)cc1 71803342 WWZBESGPUOMPEG-GOSISDBHSA-N 323.371 4.676 0 40 DJAB CC(C)CNc1ncccc1[C@H]1CCCCN1Cc1ccccc1 72213281 PFFJHTDXPHGYJD-HXUWFJFHSA-N 323.484 4.877 0 40 DJAB COC(=O)[C@H](C(C)C)N1c2ccc(Cl)cc2C(C)=CC1(C)C 223211231 PORLCJPQENAPKQ-INIZCTEOSA-N 321.848 4.540 0 40 DJAB O=C(OCc1ccccc1)c1sc2ccccc2c1Cl 209279 CDBGTRUDPLENPT-UHFFFAOYSA-N 302.782 4.912 0 40 DJAB Oc1ccc(Cl)cc1Cc1cc(Cl)c(O)c(Cl)c1 1760448 GCDWWRMUEWTFHQ-UHFFFAOYSA-N 303.572 4.649 0 40 DJAB CCc1ccc(-c2cc(C(F)F)n3nc(C)c(Cl)c3n2)cc1 2787030 YMXXUZHBUJDBKT-UHFFFAOYSA-N 321.758 4.858 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 3548690 XYLBADMGIDWYBP-CYBMUJFWSA-N 317.816 4.617 0 40 DJAB C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc3c(c1)OCO3)O2 6613326 DMMQXURQRMNSBM-BZHSEUNMSA-N 324.376 4.694 0 40 DJAB biogenic CSc1ccc(CN(C)C(=O)c2ccc3ccccc3c2)cc1 6881672 UJZVUIXUETXLCA-UHFFFAOYSA-N 321.445 4.834 0 40 DJAB CC(C)c1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1 13474632 FDICHOOSBBHUQP-UHFFFAOYSA-N 320.396 4.640 0 40 DJAB O=C(Nc1ccccc1Cl)c1cccnc1Nc1ccccc1 22072370 DGWZLRVWKIXJDN-UHFFFAOYSA-N 323.783 4.731 0 40 DJAB CCCCCN(CCCCC)CC(=O)Nc1ccccc1C 33639687 NRPJKPHXEKIUCU-UHFFFAOYSA-N 304.478 4.616 0 40 DJAB O=C(O)CCCCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1 43214189 PYZZNNIUADDXKY-UHFFFAOYSA-N 323.603 4.865 0 40 DJAB c1ccc(-c2nc(CN3CCC[C@@H]3c3ccsc3)co2)cc1 48308770 PGWTYFHNNXBYAD-QGZVFWFLSA-N 310.422 4.740 0 40 DJAB Cc1oc(-c2ccsc2)nc1COc1cccc(F)c1F 57933348 RNSIQHOLJHNZMW-UHFFFAOYSA-N 307.321 4.569 0 40 DJAB Cc1cc(C(=O)Nc2c(C)cccc2OC(F)F)c(C)s1 69893396 OATVRKDAAFFLHN-UHFFFAOYSA-N 311.353 4.527 0 40 DJAB Fc1cccc(Cl)c1COc1ccccc1Br 70236378 MGLGIUWHUJQSGW-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)n2)cc1C 195532160 BPYQJBVSQOTNSU-LZWOXQAQSA-N 324.449 4.578 0 40 DJAB Cc1cc(N)c(NC(=O)c2cccc3ccccc23)cc1Cl 226346944 VNSAWFUKYBDGAP-UHFFFAOYSA-N 310.784 4.636 0 40 DJAB O=C(COCc1ccccc1)c1ccccc1-c1ccccc1 382680607 APPHXZFCXBHASX-UHFFFAOYSA-N 302.373 4.753 0 40 DJAB CC(C)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 1599482 XXDHAFMSXHEDEO-UHFFFAOYSA-N 310.393 4.516 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1c(C)cnc2ccc(C)cc12 1655473 YOQJFQXDPIELFE-KRWDZBQOSA-N 313.489 4.774 0 40 DJAB Cc1ccsc1C(=O)Nc1ccc(OCc2ccccc2)cc1 3352767 QXGTZBMCOCKDTG-UHFFFAOYSA-N 323.417 4.888 0 40 DJAB Cc1nc(Nc2ccccc2C)cc(Nc2ccccc2C)n1 4455890 KTOJJPNBGDGSJU-UHFFFAOYSA-N 304.397 4.889 0 40 DJAB CCCCSCCCOCCOCCCSCCCC 5420813 ZRVKWMPCIBRRTR-UHFFFAOYSA-N 322.580 4.866 0 40 DJAB Cc1ccc2c(c1)CCCN2C(=O)c1oc2c(F)cccc2c1C 6881121 FNGDSGAKTCTFIH-UHFFFAOYSA-N 323.367 4.782 0 40 DJAB Cc1ccc(CN2CCC[C@@H]2c2nc3ccccc3s2)cc1 8268511 XNDVYZLSBLVSLY-QGZVFWFLSA-N 308.450 4.942 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1 12940937 CZDPSSFHAOGZPG-KBPBESRZSA-N 315.388 4.745 0 40 DJAB CCC[C@@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1 23054964 XQARSWYUQJPNEA-GOSISDBHSA-N 322.452 4.809 0 40 DJAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1 23079764 LMASRFYOKUXKHM-LLVKDONJSA-N 322.330 4.866 0 40 DJAB O=C(c1ccccc1)C12C3c4ccccc4[C@@H]1[C@@H]2c1ccccc13 32131674 MRXZFPPQEICXOC-FXONQQHQSA-N 308.380 4.896 0 40 DJAB O=C(CC1CCCC1)N[C@@H](Cc1ccccc1)c1ccccc1 32722474 XSGLDGSLTRNGSU-FQEVSTJZSA-N 307.437 4.667 0 40 DJAB Fc1ccc(CNc2ncnc3c(Cl)cc(Cl)cc23)cc1 32853407 ZEGUWHVRPSHTTF-UHFFFAOYSA-N 322.170 4.688 0 40 DJAB Cc1cc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2)ccc1Cl 64982276 ZCKJIRKTAWODCV-NSHDSACASA-N 324.207 4.708 0 40 DJAB Cc1csc(CN(C2CC2)[C@H](C)c2ccccc2Cl)n1 78971063 OFYPUNGOQCOSGZ-GFCCVEGCSA-N 306.862 4.831 0 40 DJAB CCOC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 116102067 MBNRLKWEEBCKOK-VQHVLOKHSA-N 310.271 4.542 0 40 DJAB O=C(c1cccs1)N1CCCC[C@H](c2ccc(Cl)cc2)C1 206878252 HYKWQXARBSUHPF-AWEZNQCLSA-N 319.857 4.811 0 40 DJAB C[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc2c(c1)CCCC2 222901910 XCXWESYLPWTGOE-XETPBLJFSA-N 323.411 4.595 0 40 DJAB CC[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCC2 223013427 UGFPXQVQZYSUDQ-IBGZPJMESA-N 311.400 4.586 0 40 DJAB CC/C=C/C/C=C/C/C=C/C=C/[C@@H](O)C/C=C\CCCC(=O)O 299888759 WLOUCHKFBGGNEB-TUDLEBCNSA-N 318.457 4.964 0 40 DJAB O=C1S/C(=C\c2ccccc2)C(=O)N1c1ccccc1Cl 409052703 HUKMDLCUHMFSFV-UVTDQMKNSA-N 315.781 4.581 0 40 DJAB CC[C@@H](C(=O)c1ccc(Br)c(F)c1)c1ccccc1 575362164 JYEPSFPRRHPKPI-CYBMUJFWSA-N 321.189 4.965 0 40 DJAB CCc1ccc(NC(=O)COc2ccc(C(C)C)c(C)c2)cc1 142337 IVHFWYQPYBDOMF-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB CC(C)(C)C(=O)n1nc(-c2ccccc2)cc1-c1ccccc1 387749 HQOQXAQDRNYEBI-UHFFFAOYSA-N 304.393 4.903 0 40 DJAB CC(C)CCN(CCC(C)C)C[C@H](O)c1ccc(Cl)cc1 1673234 QIEWETWZFKLQFZ-SFHVURJKSA-N 311.897 4.768 0 40 DJAB Cc1cc(C(=O)OCc2cccc(Cl)c2)c2ccccc2n1 3220885 AMSBPLKAEHOPHU-UHFFFAOYSA-N 311.768 4.554 0 40 DJAB Cc1cc2cc(CNC(=O)c3cccc4ccccc34)ccc2[nH]1 4138074 XNBWGDOUOZIMKE-UHFFFAOYSA-N 314.388 4.560 0 40 DJAB O=C(CSc1ccc(Cl)c(C(F)(F)F)c1)c1ccc[nH]1 7006845 DELMSZPZAICUDI-UHFFFAOYSA-N 319.735 4.662 0 40 DJAB O=C(CC1CCCC1)Nc1nc(-c2cc(F)ccc2F)cs1 7723903 RWMAGNXXBLCJQT-UHFFFAOYSA-N 322.380 4.607 0 40 DJAB CC[C@@H](C)NC(=O)c1oc2ccccc2c1COc1ccccc1 8393832 IGXPFXRWDDXXDT-CQSZACIVSA-N 323.392 4.540 0 40 DJAB Cc1cc(C)cc(Nc2ccc(Br)cc2C=O)c1 8703717 QCDIOVSSOWXKAM-UHFFFAOYSA-N 304.187 4.622 0 40 DJAB Cc1ccc2[nH]c(-c3nnc(Cc4ccccc4)s3)cc2c1 9355451 XDVFENADALYSFO-UHFFFAOYSA-N 305.406 4.586 0 40 DJAB COc1ccc(Cl)c2sc(NCc3ccccc3)nc12 11919989 ZSYMPEGHNVQWPB-UHFFFAOYSA-N 304.802 4.570 0 40 DJAB Cc1cc(Oc2ccc(Br)cc2N)ccc1Cl 14631009 SGCKDYFNZBGFRA-UHFFFAOYSA-N 312.594 4.785 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1C(C)C 20456900 PGUCONWBAXTGHQ-OAHLLOKOSA-N 311.425 4.778 0 40 DJAB Cc1ccc(OCc2csc(C(C)C)n2)c2c1[C@@H](C)CC2=O 40122924 QRHKQUYKARYWNB-LBPRGKRZSA-N 315.438 4.844 0 40 DJAB O[C@@H](c1ccc(Br)cc1)c1cccc2ccccc12 40243374 QZGGHJYDUFXJPS-KRWDZBQOSA-N 313.194 4.684 0 40 DJAB Cc1ccc(NC(=O)Nc2cccc(Br)c2)c(F)c1 51354362 RDAXDWGNGWQKAA-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]21C 75906045 MSWJSDLNPCSSNW-IHPCNDPISA-N 314.425 4.545 0 40 DJAB biogenic,in-vitro C/C(Sc1nnc(Cc2ccccc2)o1)=C(/O)c1ccccc1 101732787 IAIXTTKBCMLDAT-LGMDPLHJSA-N 324.405 4.699 0 40 DJAB O=[N+]([O-])c1ccc(Oc2c(F)cc(C(F)(F)F)cc2F)cc1 141178394 ZYPGSZJBOALEQO-UHFFFAOYSA-N 319.185 4.684 0 40 DJAB Cc1cc(C)cc(C[C@H](Oc2cccc3ccccc23)C(=O)O)c1 225037593 OWSISSUZLUPNAC-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB COc1ccc(NC(=O)c2cc(C)c(C)cc2C)cc1Cl 225641265 YZQYXPKSWYYNDY-UHFFFAOYSA-N 303.789 4.526 0 40 DJAB CC[C@H](NC(=S)Nc1cccc(F)c1)c1ccc(C)c(C)c1 225710714 BRKLNQFXTVNDJM-KRWDZBQOSA-N 316.445 4.880 0 40 DJAB CCCC[C@@](C)(OCCC)C(=O)Nc1cc(C)c(OC)c(C)c1 225746579 NFJLZNGVPBRJJK-LJQANCHMSA-N 321.461 4.626 0 40 DJAB CC(C)C1(NC(=S)Nc2ccc(F)c(Cl)c2)CCCC1 225856895 SUFUEBGHTIGMRZ-UHFFFAOYSA-N 314.857 4.734 0 40 DJAB O=C(c1ccccc1)c1cc(F)c(N2CCCCC2)cc1Cl 89427 VSOVFAWVYVQJCH-UHFFFAOYSA-N 317.791 4.700 0 40 DJAB Clc1cc(Cl)cc([C@@]2(CC(Cl)(Cl)Cl)CO2)c1 2004093 IBZHOAONZVJLOB-SECBINFHSA-N 320.430 4.979 0 40 DJAB in-vitro CC(C)CCOc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1 2648865 NDVSNITWSVLSRF-QGOAFFKASA-N 307.393 4.604 0 40 DJAB CCCCCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 7688735 AXCVHEDMDWYQSG-UHFFFAOYSA-N 310.369 4.607 0 40 DJAB Cc1c(Cl)cccc1NC(=O)Cc1ccc2ccccc2c1 8289403 NUJYISGMIKRNFN-UHFFFAOYSA-N 309.796 4.983 0 40 DJAB Cc1nc(SCCOc2ccccc2)cc(-c2ccccc2)n1 12016931 ZWFXGFNUQPNRHW-UHFFFAOYSA-N 322.433 4.623 0 40 DJAB Cc1cccc(NC(=O)c2ccccc2Cc2ccccc2)c1 16504021 ZGZBOWWUQNOAGS-UHFFFAOYSA-N 301.389 4.838 0 40 DJAB CCCCN(CC)C(=O)Nc1ccc(-c2csc(C)n2)cc1 40104219 WCWSVUUSNCQKCZ-UHFFFAOYSA-N 317.458 4.772 0 40 DJAB CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2nccn2c1 57757685 AUGCSKWUCZVKDE-UHFFFAOYSA-N 321.424 4.833 0 40 DJAB Cc1ccc2nc(C)c(C(=O)N3CCC[C@@H]3C3CCCC3)cc2c1 58017413 DLSPZKVURSVTLB-HXUWFJFHSA-N 322.452 4.646 0 40 DJAB O=[S@@](Cc1ccc(Cl)cc1)Cc1cccc2ccccc12 58168087 BQYOQMMGLRBYDZ-OAQYLSRUSA-N 314.837 4.942 0 40 DJAB Fc1cc(F)cc(NC(=S)Nc2ccc(F)cc2Cl)c1 71761055 KGLFSGCECKQGOF-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB Cc1ccc(Cl)c2c(Nc3ccccc3C(=O)O)ccnc12 78401472 OBYHOBRDRFIZTO-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB CC(C)Cn1ccc2cc(NC(=O)N3CCCC[C@H]3C)ccc21 89929730 IQPJMOARWXKBNQ-OAHLLOKOSA-N 313.445 4.704 0 40 DJAB CC[C@H](N[C@H]1CCc2c(O)cccc21)c1ccc(Cl)s1 95967731 RUEBLISWSAAMQH-STQMWFEESA-N 307.846 4.835 0 40 DJAB Cc1ccccc1Cn1c(C)c(C2CCNCC2)c2ccccc21 97673665 XNXFKNSVQFOSIU-UHFFFAOYSA-N 318.464 4.773 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](CC)c2ccccc2)cc1Cl 225627056 IRCHKEJZOHGQRV-INIZCTEOSA-N 317.816 4.620 0 40 DJAB Cc1ccccc1C(=O)Nc1ccc(Cl)c(Br)c1 382355 GLNDXLBNHRWOGU-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB Cc1nc(SCc2ccccc2)c2oc3ccccc3c2n1 5164776 AEVPKJRBAJABEO-UHFFFAOYSA-N 306.390 4.977 0 40 DJAB FC(F)c1c2c(nn1-c1nc3ccccc3s1)CCCCC2 5274973 OBLBBFGQGFORSM-UHFFFAOYSA-N 319.380 4.689 0 40 DJAB CCCCCNC(=O)CSCc1c(Cl)cccc1Cl 6597181 IVIXGXUHOLZJPB-UHFFFAOYSA-N 320.285 4.533 0 40 DJAB CCC[C@@H]1C[C@@H](C)C(=O)N2CCCc3c([nH]c4ccccc34)[C@]12C 6783508 AMKZPZBZAJMOGE-PZPWOCDFSA-N 324.468 4.614 0 40 DJAB CSc1cccc(NC(=O)CCSCc2ccccc2)c1 13688037 FLJXNRBIEHBGJO-UHFFFAOYSA-N 317.479 4.671 0 40 DJAB CCCCNc1nc(-c2cccnc2)nc2sc(C)c(C)c12 14019247 HYDAUYGLZADKDM-UHFFFAOYSA-N 312.442 4.582 0 40 DJAB O=C(COc1cccc(F)c1)Nc1ccc(-c2ccccc2)cc1 14824621 BWWMHGIMPDQTMB-UHFFFAOYSA-N 321.351 4.510 0 40 DJAB CCCOc1ccc(NC(=O)c2ccc(C)cc2)c2cccnc12 15840888 REHUMBPDBISXFY-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB CC(C)c1ccc(N2C(=O)CS[C@H]2c2ccc(F)cc2)cc1 17198517 XZKIYYAXFFFQGO-SFHVURJKSA-N 315.413 4.728 0 40 DJAB Cc1cc(C)cc(Oc2ccc(I)cc2)c1 21999354 JRMWKPITMLZFIH-UHFFFAOYSA-N 324.161 4.700 0 40 DJAB O=C(Oc1ccc(/C=C/c2cccc(O)c2)cc1)c1ccccc1 35973637 KSHNKNMVOOJLNC-MDZDMXLPSA-N 316.356 4.782 0 40 DJAB CC(C)(C)[C@H](NC(=O)Nc1ccc(F)cc1)c1ccccc1 36392591 UIGWMFDYVHCBDI-MRXNPFEDSA-N 300.377 4.735 0 40 DJAB O=C(Nc1ccc(SC(F)(F)F)cc1)Oc1ccccc1 70268776 SIDNKOALWDQYOZ-UHFFFAOYSA-N 313.300 4.909 0 40 DJAB CCCCN1CCCC[C@@H]1c1ccc(N2CCCCCC2)nc1 72216666 WRFLYGVXIWRCJD-LJQANCHMSA-N 315.505 4.789 0 40 DJAB CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)sc2c1 73740466 IYRWYFWVBTUTMN-UHFFFAOYSA-N 317.797 4.793 0 40 DJAB CCC[C@@H](O)c1nc2ccccc2n1Cc1ccc(Cl)cc1 76556495 ZPYVXLHPYPRILU-QGZVFWFLSA-N 314.816 4.572 0 40 DJAB CC1(C)[C@H]2CC[C@H]1[C@H](OC(=O)CC(Cl)=C(Cl)Cl)C2 100159540 UUPMCMPUNQKSFE-OYNCUSHFSA-N 311.636 4.630 0 40 DJAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)C(C)C 222621139 KSCNBNHEPRLNKZ-UHFFFAOYSA-N 319.788 4.735 0 40 DJAB CCSc1ccccc1NC(=O)Cc1ccc(Cl)cc1F 225323255 XXJGPLHYPPDOIH-UHFFFAOYSA-N 323.820 4.772 0 40 DJAB CCCOC(=O)c1ccc(Nc2ccc(C(C)C)cc2)c(N)c1 225420822 FOFQXSWSJSFKDZ-UHFFFAOYSA-N 312.413 4.703 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2c(F)cccc2F)c(C)c1 225476692 JSLPWBJUKGOLLD-GFCCVEGCSA-N 320.408 4.629 0 40 DJAB CCOC1(C(=O)Nc2ccc(O[C@@H](C)CC)cc2)CCCCC1 225708557 XENLCTBFRGWUAE-HNNXBMFYSA-N 319.445 4.542 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)NCCSC1CCCCC1 409029282 YHBLGJSSGGYJQC-DHZHZOJOSA-N 323.889 4.535 0 40 DJAB Cc1ccc(-n2c(C)nnc2SCCc2ccccc2)cc1C 409113179 GZPHSIYGYGZCRA-UHFFFAOYSA-N 323.465 4.527 0 40 DJAB CSc1ccc(-c2cc(O)c3c(C)oc(C)c3c(=O)c2)cc1 285893 WNRUFPUMOMWINJ-UHFFFAOYSA-N 312.390 4.504 0 40 DJAB biogenic Cc1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1 352605 MNHJDZWWLZPWET-UHFFFAOYSA-N 311.388 4.910 0 40 DJAB Cc1ccc2nc(-c3ccccc3O)c(NC3CCCCC3)n2c1 412101 XHXUSKGTMYPQMC-UHFFFAOYSA-N 321.424 4.760 0 40 DJAB Cc1cccc(C)c1C(=O)CCc1cccc(Br)c1 2516716 NVWYDCIBFAPISN-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB CC(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 3870176 ORNBQBCIOKFOEO-MTPZLDIWSA-N 316.485 4.515 0 40 DJAB COc1cccc2sc(Nc3nc4ccccc4s3)nc12 4121605 XBRJIQHVVNKEOT-UHFFFAOYSA-N 313.407 4.658 0 40 DJAB CCc1cccc(NC(=O)c2cc3ccccc3cc2OC)c1 5465539 AEYXBBHHSCBPNU-UHFFFAOYSA-N 305.377 4.663 0 40 DJAB CC[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN12 5557471 RZDFPYZZSZSFRV-WMZOPIPTSA-N 312.800 4.620 0 40 DJAB O=C(CSc1nc2ccccc2o1)c1ccc(Cl)s1 5629015 HCWNQOYFQIAGKE-UHFFFAOYSA-N 309.799 4.518 0 40 DJAB CC(C)[C@H](NC1C2CC3CC(C2)CC1C3)c1nc2ccccc2[nH]1 6651126 VJVNDOAGIFJCSK-LEWGMDFTSA-N 323.484 4.674 0 40 DJAB CCCCCc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 19075192 VSRMOWCPQBOEGF-UHFFFAOYSA-N 303.352 4.950 0 40 DJAB CC/C=C/C/C=C/C/C=C/C/C=C/C=C/[C@@H](O)CCCC(=O)O 33838787 FTAGQROYQYQRHF-OMWCYUOVSA-N 318.457 4.964 0 40 DJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N(C)C1CCCCC1 44902556 WHTBFUXEUYPHCX-GFCCVEGCSA-N 311.878 4.612 0 40 DJAB COc1cccc(-c2csc(Nc3cccc(F)c3)n2)c1 72295205 MZTGUOUAKCCATP-UHFFFAOYSA-N 300.358 4.701 0 40 DJAB COc1ccc(CC2=NC(C)(C)Cc3cc(C)c(C)cc32)cc1 96343668 RALSCMZZHXWJDH-UHFFFAOYSA-N 307.437 4.679 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@H](O)C[C@]12C 118935131 XOSQIPABRXFOHX-QHHCJMLQSA-N 318.501 4.595 0 40 DJAB Cc1ccc([C@H](C)NC(=O)Cc2ccc(Cl)cc2F)cc1C 225345681 JMPXUUQCWKNHCW-ZDUSSCGKSA-N 319.807 4.516 0 40 DJAB Cc1cccc(CNC(=O)CCc2c(Cl)cccc2Cl)c1 225354256 XIHFUXDTXKVXLV-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB COc1ccc([C@H](C)N[C@@H]2CSc3ccccc32)cc1Cl 531967870 CXURBIZYHJZNKA-XHDPSFHLSA-N 319.857 4.846 0 40 DJAB CCSc1nc2ccc(NC(=O)c3ccccc3)cc2s1 529844 FVXZBSNTNPDZKZ-UHFFFAOYSA-N 314.435 4.661 0 40 DJAB CN(C(=O)C(c1ccccc1)c1ccccc1)C1CCCCC1 1236527 YXYVZZFQUUPNQA-UHFFFAOYSA-N 307.437 4.610 0 40 DJAB C[C@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C)O)[C@@H]3CC[C@@H]2CC1=O 1672050 QCWCXSMWLJFBNM-VTSKXMDESA-N 318.501 4.595 0 40 DJAB CN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1 3833914 FLKDHRZDKKOFRK-UHFFFAOYSA-N 301.389 4.626 0 40 DJAB CC(=O)Nc1cccc(-c2csc(Nc3ccccc3)n2)c1 4688512 FDJPLAITBXCFKD-UHFFFAOYSA-N 309.394 4.512 0 40 DJAB CCCC(=O)Nc1cc(C)c(O)c(-c2nc3cc(C)ccc3o2)c1 4733336 UEOIZPQFHHNJFK-UHFFFAOYSA-N 324.380 4.556 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(C)(C)C)cc1 6232455 DWTQTKBNUAFFCX-SDNWHVSQSA-N 309.409 4.645 0 40 DJAB CCN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1 6311604 GCNJTKGGGSEFSA-UHFFFAOYSA-N 317.816 4.551 0 40 DJAB CCCCC1CCC(C(=O)Nc2ccc(OC)cc2OC)CC1 6646782 BLZYRUGGWRHETL-UHFFFAOYSA-N 319.445 4.639 0 40 DJAB Cc1ccc(NC(=O)CCc2ccc(-c3ccc(F)cc3)o2)cc1 8843817 WETMDJQXLWYMKB-UHFFFAOYSA-N 323.367 4.965 0 40 DJAB Cc1nc(SCc2ccccc2F)cc(-c2ccccc2)n1 12016907 ALWBSQGHRQTFJA-UHFFFAOYSA-N 310.397 4.883 0 40 DJAB COc1cccc(OCCOc2cc(C(C)C)ccc2C)c1 14084388 JVCCYRSKMXLYBD-UHFFFAOYSA-N 300.398 4.585 0 40 DJAB Cc1nn2c(c1-c1ccc(F)cc1)N=CC[C@@H]2c1ccccc1 14607098 JIJUZYJCPDEZHC-QGZVFWFLSA-N 305.356 4.693 0 40 DJAB CCOCCOc1ccc(CNc2cccc3ccccc23)cc1 19737462 MBVOEONWWIZGSQ-UHFFFAOYSA-N 321.420 4.867 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=O)c1cc(Cl)ccc1Cl 20836786 ZUTUXKBEPKOPAQ-JTQLQIEISA-N 306.192 4.585 0 40 DJAB COc1ccccc1NC(=O)N(C)[C@@H](C)c1cc2ccccc2o1 23016003 JBWWQALPAUSTIO-ZDUSSCGKSA-N 324.380 4.666 0 40 DJAB C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N(Cc2ccccc2)C2CC2)o1 31087244 VULXMQLMKLSIHU-HVRYHUGMSA-N 321.420 4.607 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)N(C)Cc1ccco1 40103319 ZEJHTFLSMFEGOV-UHFFFAOYSA-N 320.820 4.722 0 40 DJAB CCCCCCc1ccc(C(=O)c2ccccc2OC(C)=O)cc1 43209779 JAQQPPLFTNKZSO-UHFFFAOYSA-N 324.420 4.966 0 40 DJAB CCCCc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 51354081 ZFLRDLGKYOXQSN-UHFFFAOYSA-N 304.340 4.951 0 40 DJAB Cc1ccc(C)c(NC(=O)Nc2cc(F)ccc2OC(F)F)c1 97164741 QMYSKQBLRQDTRN-UHFFFAOYSA-N 324.302 4.688 0 40 DJAB C[C@@H](CNC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccccc1 223384219 XGSAUQQYEAPAKX-VMEIHUARSA-N 321.464 4.917 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1C 224508999 FOSPLCCKVKOBQT-INIZCTEOSA-N 323.436 4.588 0 40 DJAB CCCC[C@H](CC)C(=O)c1ccc(Br)cc1F 575362156 IZNXCFIJFNLRPB-JTQLQIEISA-N 301.199 4.987 0 40 DJAB O=C(Oc1cc(Cl)ccc1Cl)c1cc2ccccc2o1 133185 CNOVDFFPPDVESU-UHFFFAOYSA-N 307.132 4.959 0 40 DJAB O=C(Cc1ccc(Cl)cc1)Nc1ccccc1C(F)(F)F 2626280 WMVZYIAKFSEHTE-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB Cc1ccc(-c2cc(C(F)F)n3nc(C)c(Cl)c3n2)cc1C 2786673 QWQAGVZGELVYQE-UHFFFAOYSA-N 321.758 4.913 0 40 DJAB FC(F)(F)c1cccc(CSc2cnc3ccccc3n2)c1 3016388 BQXVDWROSBDKMV-UHFFFAOYSA-N 320.339 4.941 0 40 DJAB COc1ccc(-c2onc(C)c2-c2ccc(Cl)cc2)c(O)c1 5451863 HUWNIJFKGNTTHG-UHFFFAOYSA-N 315.756 4.685 0 40 DJAB biogenic C[C@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1ccccc1 8128624 GMRUSSISEMEFEF-XTZCOPOCSA-N 322.433 4.529 0 40 DJAB Cc1cccc(C)c1NC(=O)c1ccc(COc2ccccc2)o1 8771988 CNBGELZJUSHOKQ-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)c1 14268961 JEHAKFZRLAPYJO-MRXNPFEDSA-N 308.425 4.626 0 40 DJAB CC[C@@H](NC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)cc1 20048071 JJKZJTPMYINSHI-LJQANCHMSA-N 311.425 4.663 0 40 DJAB Cc1ccc(C(=O)c2cc3cc(Br)ccc3o2)s1 20362314 KANHXGUQFVIMCZ-UHFFFAOYSA-N 321.195 4.796 0 40 DJAB Cc1ccccc1NC(=O)c1cccnc1Nc1ccccc1F 22072522 YVUYFGYAEVKURJ-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB Cc1cc2occ(CC(=O)N[C@H](C)C(C)C)c2cc1C(C)C 25975073 ALRHQWSFXKSPQW-CQSZACIVSA-N 301.430 4.568 0 40 DJAB O=C(O)CC/C(=C/c1ccsc1)c1nc2ccccc2s1 33462764 ARMPBPQWKCYEIL-XFXZXTDPSA-N 315.419 4.763 0 40 DJAB CCC(C)(C)NC(=O)c1sc(-c2cccc(Cl)c2)nc1C 61045680 LYNAFZZMWRFULH-UHFFFAOYSA-N 322.861 4.690 0 40 DJAB Cc1cc(NC(=S)Nc2cc(F)cc(F)c2)ccc1Cl 71761121 LERYHTNSMILELL-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc2[nH]ccc2c1 72221761 OZJCRHWDKGTRCO-INIZCTEOSA-N 300.402 4.630 0 40 DJAB CCc1ccc2oc(Cc3ccc(Br)cc3)nc2c1 73638750 YOAWIPFFUSHXJR-UHFFFAOYSA-N 316.198 4.744 0 40 DJAB Cc1cccc(CNC(=O)Cc2ccc(-c3ccccc3)cc2)c1 200915631 PETCLXICKQDPIK-UHFFFAOYSA-N 315.416 4.521 0 40 DJAB CC(C)Oc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1 219735605 XSAYDPPBGHRGQC-UHFFFAOYSA-N 323.314 4.745 0 40 DJAB c1ccc(SCC2=NCc3ccccc3-n3cccc32)cc1 225372739 VQMQPFWRXXEKNQ-UHFFFAOYSA-N 304.418 4.572 0 40 DJAB O=C(NCc1ccc(-c2cccs2)o1)c1ccc(Cl)s1 575607990 GYJAMHVWQDWZMT-UHFFFAOYSA-N 323.826 4.653 0 40 DJAB [O-][N+]1=C(c2ccccc2)C=C(c2ccccc2)[C@H]1c1ccccc1 1009000 JDDPJOFPRGUHDQ-JOCHJYFZSA-N 311.384 4.825 0 40 DJAB Cc1onc(-c2ccccc2Cl)c1C(=O)N(C(C)C)C(C)C 2748139 SSILUCKUXYUYNM-UHFFFAOYSA-N 320.820 4.562 0 40 DJAB Cc1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)c(C)c1 5267968 VACASXHFEXEYPS-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB CCN(c1ccc(NC(=O)c2cc(C)cc(C)c2)cc1)C(C)C 6123735 LZFQUJPAPNYHNI-UHFFFAOYSA-N 310.441 4.790 0 40 DJAB S=c1[nH]nc(CN2c3ccccc3Sc3ccccc32)o1 8382919 PAJDJPDZQOGXII-UHFFFAOYSA-N 313.407 4.535 0 40 DJAB CCCOc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1 10715497 QUNUMYIIBAEEEV-UHFFFAOYSA-N 313.397 4.515 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1 13004966 WTXYKPGXZZLZON-UHFFFAOYSA-N 312.800 4.999 0 40 DJAB FC(F)(F)c1cccc(-c2csc(-c3ccncc3)n2)c1 23623168 BFBANZRUMLYSHH-UHFFFAOYSA-N 306.312 4.891 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c1C 31673716 RNDRVPAYDAEIPQ-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc2ccccc2c1 44946471 BYYOMSAKALAWEK-LJQANCHMSA-N 323.367 4.775 0 40 DJAB Cc1cn2c(/C=C/c3ccc4ccccc4n3)c(C)nc2s1 58452711 CVTHWLGJMZAJGS-MDZDMXLPSA-N 305.406 4.731 0 40 DJAB CC1(C)[C@@H](c2ccccc2)[C@H]2CC(=O)[C@@H]3[C@@H]2[C@@]31c1ccccc1 104280663 YLKRVPJZJNTGFN-GGPUMOOHSA-N 302.417 4.583 0 40 DJAB COc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1Cl 226246914 KKRPOQAVBBGJSQ-UHFFFAOYSA-N 324.767 4.948 0 40 DJAB CC[C@@H](C)NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 381086 YAAZBTIUWHSGBB-OAHLLOKOSA-N 318.420 4.739 0 40 DJAB O=C(COc1ccccc1)O[C@H]1CCCC[C@@H]1C1CCCCC1 1596193 UTDIZJIMZCHASU-MOPGFXCFSA-N 316.441 4.748 0 40 DJAB CCCCC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1OC 2229520 ATRLNQHKZNMWDW-UHFFFAOYSA-N 324.380 4.632 0 40 DJAB Cc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1C 4173472 OTJQARSPUSRQPU-UHFFFAOYSA-N 300.210 4.924 0 40 DJAB C(=C/c1nc2ccccc2s1)\c1ccc(-n2ccnc2)cc1 7900497 PODJOAQMMZXGHR-JXMROGBWSA-N 303.390 4.652 0 40 DJAB O=C(Nc1ccccc1)n1c2ccccc2c2ccc(O)cc21 16489755 YGSJLDHERJMKCW-UHFFFAOYSA-N 302.333 4.580 0 40 DJAB O=C(O)c1ccccc1-c1csc(-c2ccc(Cl)cc2)n1 26509771 PYDWXRGGJLULGB-UHFFFAOYSA-N 315.781 4.829 0 40 DJAB O=C(O)/C=C\c1ccccc1Oc1cccc(C(F)(F)F)c1 33376875 IBBJOWCFBWEAEQ-HJWRWDBZSA-N 308.255 4.596 0 40 DJAB CC(C)c1ccccc1NC(=O)N1CC[C@@H]2CCCC[C@H]2C1 40097309 WGQJMAHRXXRQAU-HOTGVXAUSA-N 300.446 4.854 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)N1CC[C@H]2CCCC[C@@H]2C1 40099239 BLQLESWEMSGFSV-ZIAGYGMSSA-N 306.837 4.692 0 40 DJAB CC(C)c1noc([C@H](C)NC(c2ccccc2)c2ccccc2)n1 69737513 UTMCDCBUIMTKSX-HNNXBMFYSA-N 321.424 4.633 0 40 DJAB Cc1cc(C)c(NC(=S)Nc2ccc(C)cc2F)c(C)c1 71326052 IBJPFZSWJDSKRT-UHFFFAOYSA-N 302.418 4.868 0 40 DJAB C[C@@H]1CCCN(C(=O)c2ccc(Oc3ccccc3Cl)o2)C1 96183880 DXRSFRSTBQYDNE-GFCCVEGCSA-N 319.788 4.597 0 40 DJAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1cccc3ccccc13)CC2=O 100749451 OVUQUEYHRHUGJL-NHCUHLMSSA-N 321.420 4.564 0 40 DJAB CC1(NC(=S)Nc2cccc(C(F)(F)F)c2)CCCCC1 225849804 DLLMEQBMSNJWPU-UHFFFAOYSA-N 316.392 4.715 0 40 DJAB O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1 383542 JJJXGCMBIWEUDL-UHFFFAOYSA-N 316.813 4.521 0 40 DJAB Fc1ccc(Nc2nc(-c3ccccn3)nc3ccccc23)cc1 522090 TVUGQICVYUTADA-UHFFFAOYSA-N 316.339 4.575 0 40 DJAB O=C(c1ccc(Cl)cc1)N1CCC2=C(CCc3ccccc32)C1 1393258 CKXOQANGUGZZIC-UHFFFAOYSA-N 323.823 4.586 0 40 DJAB CSc1ccc([C@H]2OC(=O)c3ccccc32)c2ccccc12 1625800 LIJRPMMDIWJXTO-SFHVURJKSA-N 306.386 4.822 0 40 DJAB Cc1ccc(C)c(NC(=S)Nc2ccc(F)c(F)c2F)c1 3357069 ZXUMFCAUPVAMDN-UHFFFAOYSA-N 310.344 4.530 0 40 DJAB CCCCCCN1CCC[C@@H]1C(=O)Nc1c(C)cc(C)cc1C 5951295 WXGKDINBEFIPNV-GOSISDBHSA-N 316.489 4.595 0 40 DJAB O=C(NC1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1 12850994 XKSAYSAQGBATKZ-UHFFFAOYSA-N 303.789 4.663 0 40 DJAB C/C(=C\CO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 13370397 LEOHDQKUMQKLMP-NUKBDRAPSA-N 308.506 4.699 0 40 DJAB biogenic Cc1c(Cl)cccc1NC(=S)Nc1ccc(F)c(F)c1 13787554 KAGNECHGOKTECJ-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Nc1ccc(Oc2ccc(F)c(Cl)c2)c(C(F)(F)F)c1 14630228 WYHJBHSOMUJNJH-UHFFFAOYSA-N 305.658 4.872 0 40 DJAB CC1(C)Cc2c(c3ccccc3n2-c2ccccc2)C(C)(C)N1 19691070 CEMBAJMBEZYNIE-UHFFFAOYSA-N 304.437 4.790 0 40 DJAB O=C(CCC1CCCC1)Nc1cccc(OCc2ccccn2)c1 31455925 VRDWZOOBRGYSRA-UHFFFAOYSA-N 324.424 4.570 0 40 DJAB CCCCc1ccc(NC(=O)COc2ccc(CC)cc2)cc1 40844782 VZYCWCXXJBRBPT-UHFFFAOYSA-N 311.425 4.609 0 40 DJAB Sc1oc(-c2ccccc2)nc1-c1nc2ccccc2s1 41154873 KSNLMOCYEQGCFL-UHFFFAOYSA-N 310.403 4.907 0 40 DJAB Fc1ccc(OCc2ccccc2Br)c(Cl)c1 70136054 DECCMRUCYZUXAK-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CC[C@H](C)Nc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1 72213484 OCNHBINLNOCLPC-LPHOPBHVSA-N 309.457 4.629 0 40 DJAB Clc1cc(Cl)c(Br)cc1Br 96171686 AIYBGLGSFXUJDS-UHFFFAOYSA-N 304.796 4.518 0 40 DJAB CCCOC(=O)c1cc(N)ccc1Nc1ccc(C(C)C)cc1 225467174 LSMZJSJDNRCMMP-UHFFFAOYSA-N 312.413 4.703 0 40 DJAB CC[C@H](NC(=S)Nc1ccc(F)cc1)c1ccc(C)cc1C 225714574 FCUITADHOMIVLY-KRWDZBQOSA-N 316.445 4.880 0 40 DJAB Clc1ccc(Cc2nc3cc(-n4cccc4)ccc3o2)cc1 226246608 FQLOAMHHNVWEFL-UHFFFAOYSA-N 308.768 4.863 0 40 DJAB O=C(c1ccc(C2CCCC2)cc1)N1CC[C@@H](c2ccccc2)C1 1528466459 BOBDLAFPJHHUML-OAQYLSRUSA-N 319.448 4.974 0 40 DJAB Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1 321697 XUAQQEQIJRSJPT-UHFFFAOYSA-N 301.802 4.789 0 40 DJAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(F)cc1 2080147 KIIJVWNQJXZYFL-UHFFFAOYSA-N 321.779 4.585 0 40 DJAB Cc1cc(O)ccc1NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 4666380 QMKWHFUCNKLVTF-HNNXBMFYSA-N 311.425 4.641 0 40 DJAB Cc1ccccc1/C=C(\CC(=O)O)c1nc2ccccc2s1 5131011 ZOHSZZCWULNTKM-GXDHUFHOSA-N 309.390 4.620 0 40 DJAB CCn1cc(NC(=O)Nc2c(C)cccc2C)c2ccccc21 5266176 FSFCUDLGDNJQCS-UHFFFAOYSA-N 307.397 4.922 0 40 DJAB Cc1ccc([C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 7686011 IUPSZRQLPKJUKR-FQEVSTJZSA-N 301.389 4.514 0 40 DJAB O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(F)cc1 8394157 RWCWQEMIICIYAT-UHFFFAOYSA-N 310.372 4.558 0 40 DJAB CCCCC(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 9063963 YIKNBMOVRLXSID-UHFFFAOYSA-N 307.397 4.667 0 40 DJAB Fc1ccc(CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 9198316 SIWKKURHCIFAEE-UHFFFAOYSA-N 319.792 4.557 0 40 DJAB CCCCN1C(=O)C2=C(CCCC2)[C@@H]1SCc1ccccc1 9514054 PUKYETAMLKKYPB-IBGZPJMESA-N 315.482 4.759 0 40 DJAB O=C(/C=C\c1cccc2ccccc12)Nc1ccc(F)cc1F 12961366 LQTAZGRNFQNQAX-FLIBITNWSA-N 309.315 4.770 0 40 DJAB Cc1cccc(NC(=O)c2ccc(-c3ccccc3)nc2C)c1C 12973246 XRYHJNJUYBTWBR-UHFFFAOYSA-N 316.404 4.926 0 40 DJAB CCc1ccc(/C=C/C(=O)c2ccc(O)c(CCCl)c2)cc1 13012792 WFLJDZMAGGKUCU-VQHVLOKHSA-N 314.812 4.632 0 40 DJAB CCC(CC)C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1 28284514 XKHLRBJIJPNOQG-UHFFFAOYSA-N 306.406 4.632 0 40 DJAB c1ccc(CNc2nc(NC3CCCC3)nc3ccccc23)cc1 41151197 WMCSPIIELLTMJR-UHFFFAOYSA-N 318.424 4.596 0 40 DJAB c1ccc(-c2cc(CNc3nc4ccccc4s3)no2)cc1 95408253 WROUEZIJBYDXFG-UHFFFAOYSA-N 307.378 4.563 0 40 DJAB C[C@H](Sc1ccccc1)C(=O)NCc1cccc2ccccc12 222827844 MNXQNAXYPXZOOJ-HNNXBMFYSA-N 321.445 4.637 0 40 DJAB Cc1cc(CNCC(C)C)c(C)n1Cc1ccc(Cl)cc1 223664722 GNAUVIOZFBZJFB-UHFFFAOYSA-N 304.865 4.552 0 40 DJAB CCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OC)c(C)c1 225652423 QFZAWEAPLQITAA-IBGZPJMESA-N 321.461 4.708 0 40 DJAB CCCCC/C=C/C[C@H](C)[C@@H](OC)[C@H](NC)C(=O)CCCC 1570007654 RTFCOSZLHWTMTN-UTRMFYRTSA-N 311.510 4.511 0 40 DJAB C[C@@H]1CC(C)(C)N(C(=O)NC2CCCCC2)c2ccccc21 169711 GMASTSYOTFRXKZ-CQSZACIVSA-N 300.446 4.821 0 40 DJAB C[C@@H]1CCc2c(sc3ncnc(Oc4ccccc4F)c23)C1 3255149 QMNZRARLRYKVLH-SNVBAGLBSA-N 314.385 4.748 0 40 DJAB Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1C 4195773 BDOUGZJOEIKGAO-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB c1ccc([C@@H]2CCN3c4ccc5ccccc5c4NC[C@H]23)cc1 4773555 WCAQYGSCEKHJEI-FXAWDEMLSA-N 300.405 4.628 0 40 DJAB CCCCOc1ccc2ncc(-c3ccc(Cl)cc3)n2c1 5351159 XFVXJORLENSGAN-UHFFFAOYSA-N 300.789 4.834 0 40 DJAB C[C@@]1(Cc2ccccc2)Nc2ccccc2[C@@H](c2ccccc2)N1 5587209 TZRANINVUNCRQP-FGZHOGPDSA-N 314.432 4.750 0 40 DJAB CCOc1ccccc1NC(=S)N[C@H](CC)c1ccccc1 6418912 ATGOIEARNIPKPU-OAHLLOKOSA-N 314.454 4.523 0 40 DJAB C[C@@H](Sc1nnc(-c2ccco2)o1)c1ccccc1Cl 6788191 UZZFHAQRJHHVCS-SECBINFHSA-N 306.774 4.836 0 40 DJAB CCCCCNCc1ccc(-c2ccc(Br)cc2)o1 7261320 HIWPNZBRJYEOQG-UHFFFAOYSA-N 322.246 4.989 0 40 DJAB Cc1cccc(C)c1NC(=O)c1ccc(N2CCCCC2)cc1 7504860 BVIDOPBENIRTLO-UHFFFAOYSA-N 308.425 4.546 0 40 DJAB Cc1nc(Oc2ccccc2Cl)c2c3c(sc2n1)CCC3 8080227 BDDDWQHUGADYMB-UHFFFAOYSA-N 316.813 4.934 0 40 DJAB Cc1cccc(Oc2ccccc2NC(=O)c2ccoc2C)c1 12797245 KZZCYGZVHQUZHQ-UHFFFAOYSA-N 307.349 4.941 0 40 DJAB CCCOc1ccc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc1 12975190 CMXTVRGHAMUVDW-CQSZACIVSA-N 323.392 4.713 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1Cl 20238476 RDRKTZXEEGNUIB-LBPRGKRZSA-N 305.830 4.768 0 40 DJAB Clc1ccc(OCc2ccccc2)c(CNC2CCCC2)c1 22074269 PZEWIZWMWVKJDB-UHFFFAOYSA-N 315.844 4.951 0 40 DJAB Cc1ccccc1[C@@H](Sc1nc(C2CC2)n[nH]1)c1ccccc1 28190216 GCABNIVCNNWWMI-KRWDZBQOSA-N 321.449 4.872 0 40 DJAB CC[C@@H](C)N(Cc1ccccc1)C(=O)CCc1cccs1 32678990 XHSFNAHXGXDXDX-OAHLLOKOSA-N 301.455 4.508 0 40 DJAB COc1ccccc1Nc1c(-c2cccs2)nc2ccccn12 35616062 LCJNFFWFKWUZST-UHFFFAOYSA-N 321.405 4.815 0 40 DJAB S=C(Nc1ccc2c(c1)CCC2)Nc1cccc2cccnc12 53516170 BYQFAEHFVMHDCG-UHFFFAOYSA-N 319.433 4.532 0 40 DJAB CC[C@H](CC(=O)Nc1c(C)nn(C(C)C)c1C)c1ccccc1 71799954 AOOVVUKUIUMWKD-MRXNPFEDSA-N 313.445 4.603 0 40 DJAB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cccc(C)c1 71844349 KZVZUIVZNGTIJR-VQTJNVASSA-N 307.437 4.793 0 40 DJAB O=C(OCc1ccccc1)N1CCC[C@@H]1c1ccc2[nH]ccc2c1 72221727 WCNWYWXSGTWYIT-LJQANCHMSA-N 320.392 4.642 0 40 DJAB Cc1ccc(CNc2ncc(-c3ccco3)c(-c3ccco3)n2)o1 72396572 BMVLSBXWFYFTKX-UHFFFAOYSA-N 321.336 4.510 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(C)c(C)c1 113969991 QFVVYHAVMBGZHS-SFHVURJKSA-N 311.425 4.716 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2 215993127 UYGGMNNTDHZALQ-MPTQWLOMSA-N 323.889 4.516 0 40 DJAB CC[C@H](NC(=O)CCc1ccccc1Cl)c1ccc(C)cc1 220017424 FUUGNHPABOSPRC-SFHVURJKSA-N 315.844 4.849 0 40 DJAB O=C(CCC(=O)c1cccs1)c1cccc(C(F)(F)F)c1 222523852 NEJXIAXOSSWMTO-UHFFFAOYSA-N 312.312 4.613 0 40 DJAB COc1ccccc1/C=C/C(=O)N[C@@H](C)c1cc(C)c(C)cc1C 223396545 BFUKHVZHUABLBL-DVQDXYAYSA-N 323.436 4.511 0 40 DJAB COc1ccccc1-c1ccc([C@@H](C)NC[C@@H](C)SC)cc1 537948507 PSCKGSSKVGMVDU-HUUCEWRRSA-N 315.482 4.764 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 309692 GPBTYSLNGJQAFL-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB COc1ccc(CSc2ncnc3sc(C)c(C)c23)cc1 533129 UCQZVSMBGPWHPX-UHFFFAOYSA-N 316.451 4.609 0 40 DJAB Cc1cc(C)c(Cc2ccccc2O)cc1Cc1ccccc1O 1603873 FNDUTTYYBJIDBR-UHFFFAOYSA-N 318.416 4.896 0 40 DJAB CC(=O)Nc1ccc(OCc2ccc(Cl)cc2Cl)cc1 5347030 QOAIYOOTUJLHNM-UHFFFAOYSA-N 310.180 4.531 0 40 DJAB Cc1ccc(NC(=O)CCSc2ccc(F)cc2)cc1C 6997209 HEUORENXQNEHFO-UHFFFAOYSA-N 303.402 4.563 0 40 DJAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(C)cc2C)c1 7208900 DDDBRAPVDSFDME-UHFFFAOYSA-N 313.466 4.792 0 40 DJAB CC(=O)c1c(C)[nH]c(-c2csc(Cc3ccccc3)n2)c1C 8042394 NAMLURFTBDWXRN-UHFFFAOYSA-N 310.422 4.548 0 40 DJAB CCN(Cc1ccccc1)C(=O)Nc1cccc2ccccc12 16681405 BXXRANONKPCESP-UHFFFAOYSA-N 304.393 4.894 0 40 DJAB CC[C@H](NC(=O)CCSCc1ccccc1)c1ccccc1 20108615 ZQDZLWBRERGWTM-SFHVURJKSA-N 313.466 4.577 0 40 DJAB CCSc1ccccc1C(=O)N[C@@H](C)c1cc(C)ccc1C 24962039 XXJUPPIBIYLOTO-HNNXBMFYSA-N 313.466 4.906 0 40 DJAB Clc1ccccc1CN1COc2c(ccc3ccccc23)C1 31760143 WXOYDKVOMUWASK-UHFFFAOYSA-N 309.796 4.845 0 40 DJAB CC[C@H](C)N(Cc1ccccc1)C(=O)CCc1cccs1 32678991 XHSFNAHXGXDXDX-HNNXBMFYSA-N 301.455 4.508 0 40 DJAB CCn1cc(C(=O)N(C)[C@@H](C)c2ccc(F)cc2)c2ccccc21 32841885 BORQPVMVEMIFSR-AWEZNQCLSA-N 324.399 4.634 0 40 DJAB Fc1ccc(CSc2nncc3ccccc23)c(Cl)c1 40057583 CFUJVHUFBCYEQI-UHFFFAOYSA-N 304.777 4.715 0 40 DJAB c1ccc(Nc2cccc(Nc3ccnc(C4CC4)n3)c2)cc1 95394639 IITSNXKGJRWFLK-UHFFFAOYSA-N 302.381 4.841 0 40 DJAB CC[C@@H](NC(=O)/C=C/c1ccccc1)c1ccc2c(c1)CCCC2 223013982 JHIBVKKLMNLZDA-FFXXTYGZSA-N 319.448 4.846 0 40 DJAB Cc1ccc(C)c(C(=O)N[C@H](C)CC(C)(C)c2ccccc2)c1 223625701 CDZDIISQNBQBBA-QGZVFWFLSA-N 309.453 4.790 0 40 DJAB COc1ccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)cc1 225322020 GRIRIFZFIGPWQG-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCC)c(C)c1 225700288 DBYLVRQPHWITPM-LJQANCHMSA-N 321.461 4.708 0 40 DJAB CC(C)c1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1 225886671 MJKWYQSRUIRODV-UHFFFAOYSA-N 305.780 4.784 0 40 DJAB CCCCNC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 409147150 VGVORJORWSYARN-SAPNQHFASA-N 313.828 4.797 0 40 DJAB CCOc1cc(Cl)ccc1-c1ccc(C(=O)O)c(C(C)C)n1 585265036 FPWUTIKBDOQICE-UHFFFAOYSA-N 319.788 4.622 0 40 DJAB CCc1ccc2cc(-c3ccc(Br)cc3)cn2c1 359576 JMLWFTMUMVKNHU-UHFFFAOYSA-N 300.199 4.931 0 40 DJAB biogenic S=C(Nc1ccccc1)Nc1nc(-c2ccccc2)cs1 3153302 LCQSENRURIGCIP-UHFFFAOYSA-N 311.435 4.619 0 40 DJAB COc1ccc(Cl)cc1C(=O)Nc1cccc2ccccc12 3549077 CGKCUVCZAYVWTM-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB Cc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)c(C)c1 5013708 UNCHUFZQGPNTQC-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB CC(C)(C)c1ccccc1NC(=S)Nc1ccc(F)cc1 6349265 KCMCWBSYHCSQMD-UHFFFAOYSA-N 302.418 4.932 0 40 DJAB Cc1ccc2[nH]c(SCc3ccc(F)cc3Cl)nc2c1 6428423 KZIXUTRJFDDLKA-UHFFFAOYSA-N 306.793 4.956 0 40 DJAB Cc1cc(C)cc(CSCC(=O)Nc2cc(C)ccc2C)c1 7208893 NJMOJICUDPUDHM-UHFFFAOYSA-N 313.466 4.792 0 40 DJAB Cc1cc2o/c(=N/O)cc(C)c2c2occ(-c3ccc(F)cc3)c12 13727485 QGHQXCZLWIMMEI-LTGZKZEYSA-N 323.323 4.892 0 40 DJAB CC[C@@H](NC(=O)CSc1ccc(C)cc1)c1ccc(C)cc1 15402763 GDLKLBGHMBUJAF-GOSISDBHSA-N 313.466 4.663 0 40 DJAB COc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 51355939 LXOAZADRDIJWNI-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)N1C1CCCCC1 57471580 FAJJGXYGLDMYOP-ZDOMSUIMSA-N 305.421 4.628 0 40 DJAB CCCCCCOc1ccc(/C=C/C(=O)OC(C)C)cc1OC 62714572 KKHYTJDNRKJKMW-ZRDIBKRKSA-N 320.429 4.619 0 40 DJAB CC(C)c1cccc(NC(=S)Nc2ccc(F)c(F)c2)c1 71760728 GVZVLOISGZYPQX-UHFFFAOYSA-N 306.381 4.897 0 40 DJAB CC(C)=C[C@@H]1[C@@H](C(=O)N[C@H](C)c2cc(C)sc2C)C1(C)C 107331310 QBLSXGGHBRAKSY-WQVCFCJDSA-N 305.487 4.781 0 40 DJAB CC[C@@H](NC(=O)Cc1cc(C)ccc1C)c1ccc(C)c(C)c1 219277021 VXPKZVPBACXWED-HXUWFJFHSA-N 309.453 4.730 0 40 DJAB CC(C)C[C@@H](NC(=S)Nc1cccc(F)c1)c1ccccc1 225493147 IFSPNJIUACWTQU-QGZVFWFLSA-N 316.445 4.900 0 40 DJAB CC[C@H](C)Oc1ccc(NC(=O)C2(OC)CCCCCC2)cc1 225630202 OBQMBOVRWTWYGL-HNNXBMFYSA-N 319.445 4.542 0 40 DJAB C[C@@H]1C[C@H](NC(=O)c2ccc(Cl)cc2Cl)CC(C)(C)C1 35997 YHYOZFKTRSUULA-PWSUYJOCSA-N 314.256 4.938 0 40 DJAB COC(=O)c1cc2c3ccccc3n(-c3ccccc3)c2s1 383905 VPJUTTWTEUDKRK-UHFFFAOYSA-N 307.374 4.632 0 40 DJAB Cc1nc(Cl)sc1C(=O)Nc1cc(Cl)cc(Cl)c1 384924 JPBKXCHPRUVSQV-UHFFFAOYSA-N 321.616 4.664 0 40 DJAB CC[C@H]1CN(C(=O)Nc2cccc(C)c2)c2cc(C)ccc2O1 1328850 LQEHRDHPSSJMCY-INIZCTEOSA-N 310.397 4.513 0 40 DJAB CCOP(=O)(Nc1ccc2c(c1)Cc1ccccc1-2)OCC 1638383 RGAGCNLBCZETJN-UHFFFAOYSA-N 317.325 4.851 0 40 DJAB Oc1c(Cl)cccc1Cc1cc(Cl)cc(Cl)c1O 1760434 FPYKANAPFVRJCL-UHFFFAOYSA-N 303.572 4.649 0 40 DJAB O=C(CCc1cccc(Cl)c1)c1cccc(Br)c1 2517227 VAFVVMBDCAMYNA-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB CC(C)c1ccc(C(=O)CCCCC2OCC(C)(C)CO2)cc1 2518100 KRKMDHPUZOOZHH-UHFFFAOYSA-N 318.457 4.952 0 40 DJAB Cc1ccc(OC(=O)C(c2ccccc2)c2ccccc2)cc1 3149608 SFEXVJBVOZDQKD-UHFFFAOYSA-N 302.373 4.733 0 40 DJAB Cc1nc2ccccc2c(C)c1C(=O)Nc1ccc(Cl)cc1 3250495 WDRZWBBQPXIWRK-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB CCOC(=O)c1c(Cc2cccc(C)c2)c[nH]c1-c1ccccc1 5016842 JUDOIYBMQHLYOS-UHFFFAOYSA-N 319.404 4.758 0 40 DJAB CCCCc1ccc(NC(=O)[C@@H](CC)Oc2ccccc2)cc1 5421526 WJQRVWMBEOIZGG-LJQANCHMSA-N 311.425 4.825 0 40 DJAB O=C(Nc1ccc2ncsc2c1)c1cc(Cl)ccc1Cl 10217225 PFIJNNTWYYIAPU-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H]1Cc2ccc(C)cc2S1 11326385 OMVOGPWCACVFRQ-KRWDZBQOSA-N 311.450 4.521 0 40 DJAB CC(=O)Nc1sc(-c2ccccc2)nc1-c1ccc(C)cc1 27988648 NLZPPQCAYOSRMF-UHFFFAOYSA-N 308.406 4.744 0 40 DJAB CCc1n[nH]c(SCc2sc3ccccc3c2Cl)n1 28473659 TYFQWWHDIKZEHM-UHFFFAOYSA-N 309.847 4.528 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCCCCC1 30751959 KKBFXOBZMYIYCB-OAHLLOKOSA-N 311.878 4.613 0 40 DJAB C[C@H](CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)C1CC1 63717647 SXBLAEJDSFMTSR-IIBYNOLFSA-N 319.448 4.597 0 40 DJAB CC(C)c1noc([C@H](C)N[C@H](c2ccc(F)cc2)C2CCC2)n1 69777949 PJHYLFLDDYVHLN-LRDDRELGSA-N 317.408 4.524 0 40 DJAB CSc1cccc(NC(=S)Nc2cccc(F)c2C)c1 71325983 JKDVBYQDIJVVBB-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB CCN(CC)c1nc(-c2ccccc2)c2ccc(Cl)cc2n1 75109333 PWQMIDIQOONCDS-UHFFFAOYSA-N 311.816 4.796 0 40 DJAB CCc1ccc(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1 223002346 PKUQTWTXGOWWFH-MRXNPFEDSA-N 321.464 4.548 0 40 DJAB CC[C@@H](NC(=S)Nc1ccc(F)cc1)c1ccccc1C 225756878 BEVIZSOVKLOLCJ-MRXNPFEDSA-N 302.418 4.572 0 40 DJAB COc1ccc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1C 409121069 XRKZZSBZPVWVHT-PDGQHHTCSA-N 321.420 4.547 0 40 DJAB CCCc1ccc(-c2ccc(C(=O)CCCC(=O)OC)cc2)cc1 575359186 XMSYJNCFLAHGHB-UHFFFAOYSA-N 324.420 4.832 0 40 DJAB Cc1cccc(C(=O)Nc2nc3c(Cl)cccc3s2)c1 364096 GZHNVWGZSZGSIW-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB CCC[C@@H]1C[C@@H](C)C(=O)N2CCCc3c([nH]c4ccccc34)[C@@]12C 517851 AMKZPZBZAJMOGE-VTJXTGGHSA-N 324.468 4.614 0 40 DJAB Cc1cc(C)cc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1 574438 ZEQAZBVMLNOPGY-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB Cc1ccc(NC(=O)CCC2CCCC2)c(Br)c1 3428372 UYJNNQQXLLCZCZ-UHFFFAOYSA-N 310.235 4.666 0 40 DJAB COc1ccc2c(c1)CCC1=CC3(CC[C@@]12C)SCCS3 5824274 ZVALSGVHMXNGPY-KRWDZBQOSA-N 318.507 4.796 0 40 DJAB CC(C)(C)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 6238736 VEPMOAQVZJXOBS-UHFFFAOYSA-N 302.418 4.932 0 40 DJAB CCCCn1c2ccccc2n2cc(-c3ccc(F)cc3)nc12 8469214 YRAAQADJPRAPRQ-UHFFFAOYSA-N 307.372 4.895 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)c1ccccc1OC(F)F 9314097 YUQRKHOXQYFXLH-UHFFFAOYSA-N 319.351 4.972 0 40 DJAB Cc1ccc([C@H](NC(=O)C[C@@H]2C=CCC2)c2ccccc2)cc1C 32739274 RHBAUEMECXIISN-XMSQKQJNSA-N 319.448 4.865 0 40 DJAB O=C(NCC1(c2ccccc2)CCC1)c1cccc2ccccc12 32882342 KJFKYNNAMWZYNP-UHFFFAOYSA-N 315.416 4.692 0 40 DJAB Cc1nc(SCc2ccccc2)ccc1[C@@H](N)c1ccccc1 72224501 JBUCYSDXLKHEQX-FQEVSTJZSA-N 320.461 4.730 0 40 DJAB Fc1ccc([C@@H](NCc2ccnc(Cl)c2)C2CCC2)cc1 72273966 WEZQVQWDVLJGAZ-KRWDZBQOSA-N 304.796 4.505 0 40 DJAB N#Cc1c(C2CCC2)nc2ccc(Br)cc2c1Cl 95629515 AMKKUCHAVHPDQX-UHFFFAOYSA-N 321.605 4.790 0 40 DJAB CCOc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 104374305 XXXJLUSTWWADPN-SRHPJPHMSA-N 314.469 4.692 0 40 DJAB Fc1cc(OCc2ccccc2Br)ccc1Cl 147318896 CXKORDBOJWIHSW-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CCc1ccc(CC)c(CNC(=O)c2ccc(Cl)cc2F)c1 222653529 OSSWKGLCJBJACP-UHFFFAOYSA-N 319.807 4.534 0 40 DJAB CC[C@H](NC(=O)CCc1ccccc1F)c1ccc(C)c(C)c1 223605063 WSZNWBLUWWLHLQ-IBGZPJMESA-N 313.416 4.643 0 40 DJAB CCCCOc1c(C)cc(NC(=O)C(C)(C)OCCC)cc1C 225728346 FRIZEWSHEMTSKK-UHFFFAOYSA-N 321.461 4.626 0 40 DJAB CCOC(=O)c1ccc2[nH]c(-c3cccc4ccccc34)nc2c1 226236650 GFKSISLXGDOLKZ-UHFFFAOYSA-N 316.360 4.560 0 40 DJAB COc1cc2ncnc(Nc3ccc(C(C)C)cc3)c2cc1OC 1386790 PIEBEZOMRIIWSS-UHFFFAOYSA-N 323.396 4.514 0 40 DJAB O=C(CCCSc1ccc(Cl)cc1)NC1CCCCC1 3293723 IXFKJLPXWZFLPT-UHFFFAOYSA-N 311.878 4.661 0 40 DJAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cccc(C)c1C 3481963 NMFXRSBFPIBQHP-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2ccccc2n1 3566704 FYDXDRBUJXHHKJ-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB CC(C)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 5906132 QFXWVDFDHLHHHX-UHFFFAOYSA-N 315.225 4.711 0 40 DJAB O=C(Nc1ccc(Nc2ccccc2)cc1)c1cccnc1Cl 5936840 HVAKNEXGFKKEOL-UHFFFAOYSA-N 323.783 4.731 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)c1ccc2ccccc2n1 6602255 WGMMEYDLAKMXSA-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CCc1ccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1 6619678 SOPFVDGSPDSNEG-UHFFFAOYSA-N 310.422 4.728 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)Nc1nc2ccccc2s1 6761719 JMHRPZVTAWTKIH-UHFFFAOYSA-N 305.447 4.633 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3ccoc3C)n2)cc1C 7061999 YSDYHMFGFVOFLR-UHFFFAOYSA-N 312.394 4.581 0 40 DJAB CC[C@H](C)Nc1cc(C(C)C)nc2c(-c3ccccc3)cnn12 7636177 ULDXZHHLYUTNAB-AWEZNQCLSA-N 308.429 4.730 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)cc1C 8050072 BWQUZMUHFFUJBG-INIZCTEOSA-N 311.425 4.833 0 40 DJAB C[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccc2ccccc2c1 18172372 LDBNHWCSLNHPTC-CYBMUJFWSA-N 308.356 4.862 0 40 DJAB C[C@@H](SC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1 18759010 UZJTVUWJHJRLFI-PGBRGIIUSA-N 315.482 4.716 0 40 DJAB c1ccc(C2=N[C@@H](C3CCCCC3)N3[C@H]2[C@@H]3c2ccccc2)cc1 34895832 DGQMTTFLMATLGQ-XWCRYUIHSA-N 316.448 4.821 0 40 DJAB CC(=O)c1c(C)cc(C)c(CSCc2c(C)noc2C)c1C 57654600 RXRLLONFYSESKW-UHFFFAOYSA-N 317.454 4.853 0 40 DJAB CCCCNC(=O)c1scc(-c2ccccc2)c1-n1cccc1 67245039 AFONJJDCAHTCLA-UHFFFAOYSA-N 324.449 4.736 0 40 DJAB CCCCC(=O)Nc1ccc(O)c(-c2nc3cc(C)ccc3o2)c1 70462019 DVGAJGQPILQVQU-UHFFFAOYSA-N 324.380 4.638 0 40 DJAB CC(C)N1CCCC[C@H]1c1cccnc1OCc1ccccc1 72212100 MIXQLRAQWCDJJG-IBGZPJMESA-N 310.441 4.596 0 40 DJAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cccnc1 75283559 CFDLVJWLNRRTJF-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB Cc1ccsc1CNCc1ccccc1OC1CCCC1 84257559 DHHOPRRFRATNPR-UHFFFAOYSA-N 301.455 4.668 0 40 DJAB CCOc1ccc([C@@H]2COc3cc(C)ccc3N2)cc1Cl 96531349 JSAFFMXAAZTBON-HNNXBMFYSA-N 303.789 4.593 0 40 DJAB Cc1ccc([C@H](C)NC(=O)CSc2ccc(Cl)cc2)cc1 113935040 WRDYDZXENWXBBO-ZDUSSCGKSA-N 319.857 4.618 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)N1[C@H]2C=CC[C@H]1CC2 206915607 ITBOSDUVOMQVMV-PMACEKPBSA-N 317.432 4.528 0 40 DJAB O=C(c1ccccc1C(F)(F)F)N1[C@H]2CC[C@H]1CC(=C1CC1)C2 1775975763 NMYKVXXJSYEYIM-KBPBESRZSA-N 321.342 4.563 0 40 DJAB Oc1ccccc1-c1nc(NC2CCCCC2)c2ccccc2n1 234377 VZELKRPLRGNBAJ-UHFFFAOYSA-N 319.408 4.747 0 40 DJAB Cc1cc(C)c2nc(NC(=O)c3ccccc3Cl)sc2c1 2652735 OPWGEQHBQAGMSN-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB COc1cccc(NC(=O)c2cccc(Oc3ccccc3)c2)c1 3607645 MUJYOGYNXFVISN-UHFFFAOYSA-N 319.360 4.740 0 40 DJAB CC(C)CNc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12 5350271 SCVBHABKDAXCJZ-UHFFFAOYSA-N 323.352 4.811 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(F)c(Cl)c2)cc1 13816161 NYIZUJRTQDECCL-LLVKDONJSA-N 322.836 4.835 0 40 DJAB CCCCSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 71813327 ZWDNNCDNPVAORW-UHFFFAOYSA-N 324.453 4.530 0 40 DJAB O=C(c1ccc(Cl)cc1)[C@H](c1ccccc1)N1CCCCC1 95934590 BAZZAEQKTWWCBH-SFHVURJKSA-N 313.828 4.750 0 40 DJAB COc1c(Cl)cc(-c2nc3cc(C=O)ccc3o2)cc1Cl 216797758 WQVWFTLGWUHRSN-UHFFFAOYSA-N 322.147 4.623 0 40 DJAB O=C(NCC1CCCCC1)c1cc2c(ccc3ccccc32)o1 224021072 PMROJFBMNABBSQ-UHFFFAOYSA-N 307.393 4.896 0 40 DJAB CC(C)[C@H](C)NC(=O)c1ccccc1SCc1ccccc1 225205267 ZHHXRZDTFXWGIE-HNNXBMFYSA-N 313.466 4.753 0 40 DJAB O=C(NCc1ccc(-c2ccoc2)cc1)c1cccc(Cl)c1 390828239 AMFVPOHBNKTKIT-UHFFFAOYSA-N 311.768 4.530 0 40 DJAB O=C(COc1ccccc1)c1ccc(-c2ccccc2)c(F)c1 575242678 FTTZXBAGOVOTNF-UHFFFAOYSA-N 306.336 4.754 0 40 DJAB Cc1c(C(=O)COc2ccccc2)cccc1-c1ccccc1 575242882 MCETYFSNRAIBPA-UHFFFAOYSA-N 302.373 4.924 0 40 DJAB O=C(c1c(Cl)ccc(Cl)c1Cl)N1CCCCCC1 118361 KVGCJWLPRWGFMK-UHFFFAOYSA-N 306.620 4.663 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1cccc(OC(F)F)c1 374348 LAQAXZPYNGLNSC-UHFFFAOYSA-N 311.715 4.502 0 40 DJAB COc1cccc(-c2coc3c2c(C)cc2oc(=O)cc(C)c23)c1 489169 NGMOQYVMDURJJS-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic CCCN(CCC)C(=O)C[C@H](c1ccc(C)cc1)c1ccco1 552216 BRYJKRVHLQXRQI-GOSISDBHSA-N 313.441 4.759 0 40 DJAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 995229 NSSSSHDNQFPODZ-UHFFFAOYSA-N 315.416 4.639 0 40 DJAB in-vivo CCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 2407956 IAZZYMMMWAOZJH-UHFFFAOYSA-N 320.371 4.586 0 40 DJAB Cc1ccc(C)c(Nc2c(-c3ccccc3)nc3ncccn23)c1 4734027 AILVKNFLMJUEES-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB CCc1ccc(NC(=O)CSCc2cccc(Cl)c2)cc1 5464137 CWLIEBAQGPXGHZ-UHFFFAOYSA-N 319.857 4.774 0 40 DJAB CCc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccco2)cc1 7884518 ZVPGVACLGVGKPC-IBGZPJMESA-N 318.376 4.613 0 40 DJAB Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1Cl 11916719 YMLRYKBEDZNXSA-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB CCc1cccc(C)c1NC(=O)CCOc1ccc(C)c(C)c1 12984503 LZBOURMZCRCBHL-UHFFFAOYSA-N 311.425 4.582 0 40 DJAB Cc1ccc(NC(=O)CCCc2nc3ccccc3s2)cc1C 16506085 MNEVYRMQSKVPIS-UHFFFAOYSA-N 324.449 4.875 0 40 DJAB Clc1nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12 19772670 GWYBHWCHLHNESR-UHFFFAOYSA-N 307.740 4.605 0 40 DJAB CCn1c(C)c(C)c2cc(C(=O)Nc3ccccc3OC)ccc21 28226412 CAZKNLYFUTXZON-UHFFFAOYSA-N 322.408 4.539 0 40 DJAB O=C(c1cc(Cl)ccc1Cl)N1CCC[C@H]1c1ccccc1 32889950 KYWVGHZRKHPFIN-INIZCTEOSA-N 320.219 4.971 0 40 DJAB C[C@@H](CCO)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 39086454 MCHQEVJMCLOQAZ-RISVGRPXSA-N 310.522 4.779 0 40 DJAB biogenic,in-vitro CCc1nc(NC(=O)c2cc(Cl)ccc2Cl)sc1C 40118966 CQYNPTSVQDOXGO-UHFFFAOYSA-N 315.225 4.573 0 40 DJAB Cc1ccc(C(=O)NCCCc2ccc(Cl)cc2)c(Cl)c1 225001297 BVGXRJYVHXGCKB-UHFFFAOYSA-N 322.235 4.664 0 40 DJAB CC(=O)Oc1cc(C)cc2c1C1=C(CC[C@@H](C)C1)C(C)(C)O2 1843612 AADNQNOXNWEYHS-LLVKDONJSA-N 300.398 4.665 0 40 DJAB investigational COc1ccc(CCC(=O)c2cccc(Cl)c2Cl)cc1 2516579 IYRUFZCZHPXXPB-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(C)C)cc2)c(C)c1 3098849 UVULASPDOATVDV-UHFFFAOYSA-N 318.438 4.503 0 40 DJAB Cc1cc(C)n2c(Nc3ccccc3)c(-c3ccc(C)o3)nc2n1 4735157 DWVPIXVZXIEDOW-UHFFFAOYSA-N 318.380 4.658 0 40 DJAB CC[C@H]1[C@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(C)=O 4935485 OKVUYXINBKFLCD-DCPHZVHLSA-N 308.425 4.621 0 40 DJAB Cc1ccccc1-c1nnc(SC/C=C/c2ccccc2)n1C 5860619 QYTPPADKNNVRSD-XYOKQWHBSA-N 321.449 4.596 0 40 DJAB CCCCc1ccc(OCC(=O)Nc2cccc(C)c2)c(C)c1 6264730 LTRBXWXCZPJAIJ-UHFFFAOYSA-N 311.425 4.664 0 40 DJAB C[C@H](NC(=O)/C(=C/c1ccco1)c1ccccc1)c1ccccc1 6454922 DHKVTSNJMRLRNM-WLVMFVESSA-N 317.388 4.698 0 40 DJAB CC(=O)c1cccc(NC(=O)c2cc3cc(Cl)ccc3o2)c1 7807425 BHRLWWJNQJWMGZ-UHFFFAOYSA-N 313.740 4.541 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc2ccccc2c1 8050673 UCMZQPGIYNDXCI-FQEVSTJZSA-N 319.404 4.944 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2c(Cl)cccc2Cl)cc1 8497337 FGBWRPOMLKQLFT-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1ccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 10009772 ZYTAYSLEUSMYBO-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB O=C(Nc1ccccc1)N[C@@H](c1ccccc1)c1cccs1 12917469 RTDZPNBYRXIXFX-KRWDZBQOSA-N 308.406 4.659 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1cccc(Cl)c1C 13994671 RWAMAEPEFKNNBF-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1 16322330 NWFBQJBABALQHL-CYBMUJFWSA-N 323.889 4.827 0 40 DJAB C[C@@H]1CCCC[C@H]1N1CCN(Cc2cccc3ccccc23)CC1 19889531 OWTCJCWCRNISDS-XMSQKQJNSA-N 322.496 4.536 0 40 DJAB CC[C@@H](NC(=O)/C=C/c1ccccc1Cl)c1ccc(C)cc1 20484190 LCLIHVYARQCWBE-QFQMRYFISA-N 313.828 4.929 0 40 DJAB Cc1ccc(N)cc1NC(=O)c1sc2ccccc2c1Cl 57340175 KAGYQSXVUBTTMC-UHFFFAOYSA-N 316.813 4.698 0 40 DJAB CCOc1ccc(-c2nc(S)c(-c3ccc(F)cc3)[nH]2)cc1 101426760 VVWOZPPIGNSHPP-UHFFFAOYSA-N 314.385 4.570 0 40 DJAB Cc1cc(C)c(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1C 225649432 FNBJQMYCEPHBQF-GOSISDBHSA-N 323.436 4.644 0 40 DJAB Cc1cccc(NC(=O)c2ccc(-c3nc(C)sc3C)cc2)c1 408580682 QSGKZGXOVKCWMN-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB CC(C)c1scnc1NC(=O)[C@H](C)c1cc2ccccc2o1 585084143 KUXKUKUMMBMSTM-LLVKDONJSA-N 314.410 4.755 0 40 DJAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)cc1 293776 DCSQKTKOFNCZIT-UHFFFAOYSA-N 322.795 4.578 0 40 DJAB O=C(NCc1cccc2ccccc12)Nc1ccccc1Cl 1739145 TUGOQKMCZCQTSM-UHFFFAOYSA-N 310.784 4.815 0 40 DJAB Cc1ccc(C)c(SCC(=O)Nc2ccc(Cl)cc2F)c1 2726392 MXPVGXIPWVQCNL-UHFFFAOYSA-N 323.820 4.827 0 40 DJAB Cc1ccc(Cl)c(OCc2nc(-c3ccccc3C)no2)c1 5342552 HHRNOUVGVAWNJK-UHFFFAOYSA-N 314.772 4.586 0 40 DJAB Cc1ccccc1CSc1nnc(-c2ccc(Cl)cc2)o1 6326916 GRUSHYQWQSDZIF-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1C(C)(C)C 13844873 RCRGHUHQMMGVDO-IBGZPJMESA-N 318.420 4.820 0 40 DJAB CC[C@H](NC(=S)Nc1ccc(F)cc1F)c1ccc(C)cc1 13931689 XBEGFKFROCNZEV-HNNXBMFYSA-N 320.408 4.711 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cc(Cl)ccc1C 14013561 YSACDZBNNHOVGQ-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(Cl)c1 20110223 RJFDPQXSXHHGCS-OAHLLOKOSA-N 324.207 4.790 0 40 DJAB CCCCCC[C@@H](CC(=O)Nc1nccs1)c1ccco1 26962171 ONDHGYCBXMQEMT-ZDUSSCGKSA-N 306.431 4.819 0 40 DJAB CCCC(=O)N(C)[C@H](c1cccs1)c1c[nH]c2ccccc12 31773509 CEYFLFHOHMMVEJ-SFHVURJKSA-N 312.438 4.577 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1Cl 44949200 MIIRQEPCTULSIT-HNNXBMFYSA-N 324.207 4.790 0 40 DJAB OC1=Nc2ccsc2[C@@H](c2c(F)cccc2Cl)SC1 71283161 CSWDAVXAXBXWCF-CYBMUJFWSA-N 313.806 4.965 0 40 DJAB Cc1cc(C)c(NC(=S)Nc2ccc(F)c(C)c2)c(C)c1 71760578 HMMNLUXAHCBDON-UHFFFAOYSA-N 302.418 4.868 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)c1cccc2ccccc12 100367465 RQYSFOKBYGSJJV-FIKGOQFSSA-N 306.405 4.664 0 40 DJAB O=C(CC12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)N1CCCC1 100775153 CXJKTNJDPKPCSS-HTAFUYNTSA-N 323.480 4.537 0 40 DJAB O=C(Nc1cccc(-c2cccs2)c1)c1ccc[nH]c1=S 101677907 DINQZQMGFBVVRY-UHFFFAOYSA-N 312.419 4.725 0 40 DJAB CCCNCc1c(C)n(CC)c2ccc(O[C@@H](C)CC)cc12 223767581 CAPGHGVLIKWOAO-AWEZNQCLSA-N 302.462 4.647 0 40 DJAB CC(C)(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 128839 XLRGMSDRJHFBNO-UHFFFAOYSA-N 313.241 4.709 0 40 DJAB O=C(COc1cccc2ccccc12)Nc1ccccc1Cl 383553 WUTMHROXOLFSCK-UHFFFAOYSA-N 311.768 4.511 0 40 DJAB CN(Cc1ccccc1)C(=O)Nc1c(Cl)cccc1Cl 1590162 BQTWUOXPMLEAMP-UHFFFAOYSA-N 309.196 4.657 0 40 DJAB CCCCOc1ccc(C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1 3147928 LTRAYGBXICOLID-DOTOQJQBSA-N 317.473 4.810 0 40 DJAB CCOC(=O)c1ccc(Nc2cc(C)c3cccc(C)c3n2)cc1 4711176 MDYIHWOLHYLDAK-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB CC(C)NCCCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12 5455426 QLVVWXIIYFAPKU-CQSZACIVSA-N 319.880 4.857 0 40 DJAB CCCCc1ccc(NC(=O)COc2cccc(C)c2C)cc1 5597389 IQAPEIUTIOGTPZ-UHFFFAOYSA-N 311.425 4.664 0 40 DJAB CN1C(=O)/C(=C\c2c(Cl)cccc2Cl)c2ccccc21 5938502 QOYOPTQYUQAYKL-LUAWRHEFSA-N 304.176 4.510 0 40 DJAB Cc1ccccc1NC(=O)CCC(=O)c1ccc2ccccc2c1 7756887 GEHBAKINWDQLAZ-UHFFFAOYSA-N 317.388 4.750 0 40 DJAB O=C(NC1(c2ccccc2)CCC1)c1cccc(Cl)c1Cl 12647919 HKLGVGVFCBWGNV-UHFFFAOYSA-N 320.219 4.803 0 40 DJAB Cc1cc(C)c(C)c(CN2C(=O)C[C@@H](C)Nc3ccccc32)c1C 21793482 NJBNGKAQZHMGNB-OAHLLOKOSA-N 322.452 4.658 0 40 DJAB Cc1ccc(NC(=O)C2=Cc3cc(C)ccc3OC=C2)c(C)c1 33321253 QIEGKCRWLOZFNZ-UHFFFAOYSA-N 305.377 4.540 0 40 DJAB Cc1noc([C@H](C)SCc2ccc(Cl)c(Cl)c2)n1 72272735 AOFLWXLPWXVRHW-ZETCQYMHSA-N 303.214 4.679 0 40 DJAB CC(C)(C)c1ccc([C@H](O)c2ccc(Br)cc2)cc1 95728936 IVOCVKVVORCGKF-INIZCTEOSA-N 319.242 4.828 0 40 DJAB CC(C)(C)OC(=O)Nc1c(Br)ccc(Cl)c1F 98211094 APZIRQJSBLFXOZ-UHFFFAOYSA-N 324.577 4.589 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@@H](C)Oc1ccccc1C(C)C 224421456 XSTVUIZQBCQDTN-SJORKVTESA-N 319.489 4.910 0 40 DJAB Cc1ccc(C)c(C[C@H](Oc2ccccc2C(C)C)C(=O)O)c1 225028645 BSRQQNFBDJUZIR-IBGZPJMESA-N 312.409 4.502 0 40 DJAB Cc1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)c(C)c1 225223704 XUCKECUBTOXUIV-SFHVURJKSA-N 323.436 4.644 0 40 DJAB Cc1cc(C)c(C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1C 225649461 FNBJQMYCEPHBQF-SFHVURJKSA-N 323.436 4.644 0 40 DJAB Cc1cc(C)cc(NC(=O)COc2cc(Cl)ccc2Cl)c1 130398 NPJHAYIIWOKDED-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB Cc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 195118 SMWKEUKJWUQZTR-UHFFFAOYSA-N 312.376 4.744 0 40 DJAB FC(F)(F)c1ccc(CSc2ncnc3ccccc23)cc1 254244 LURABMOTGMCLOO-UHFFFAOYSA-N 320.339 4.941 0 40 DJAB CC(=O)Nc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1C 411189 GOMLTLRRIQFBLF-UHFFFAOYSA-N 324.424 4.503 0 40 DJAB COc1cccc(-c2coc3c(C)c4oc(=O)cc(C)c4cc23)c1 489053 YUYPALWIGRWLJN-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic Cc1ccc(CNC(=O)c2sc3ccccc3c2Cl)cc1 795375 IVUAFMVKUWYEQQ-UHFFFAOYSA-N 315.825 4.793 0 40 DJAB CCOC(=O)c1cnc2c(C)cccc2c1Nc1cccc(C)c1 949545 PJXPSUNQPRGGAU-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB CSCc1nc(Cl)c2c(-c3cccs3)csc2n1 3887727 NQKHLEDHFJSZEC-UHFFFAOYSA-N 312.872 4.936 0 40 DJAB Cc1nc(C)c(-c2ccc(SCc3ccccc3)nn2)s1 4392152 ODIWXZCJFLQBFW-UHFFFAOYSA-N 313.451 4.509 0 40 DJAB Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2n1 5681609 VZKXWJUPZAZXRJ-UHFFFAOYSA-N 314.747 4.588 0 40 DJAB Cc1ccc(Oc2cccc(NC(=O)c3ccncc3)c2)cc1C 6278384 YFHYGVGTFFCOMY-UHFFFAOYSA-N 318.376 4.743 0 40 DJAB CCCCCNCc1ccccc1OCc1ccc(F)cc1 7261354 WQVMMHWKCHCNPW-UHFFFAOYSA-N 301.405 4.685 0 40 DJAB O=C(C1CCCC1)N1CCCC[C@@H]1c1nc2ccccc2s1 8232640 KRPLTPZVMUJDBQ-OAHLLOKOSA-N 314.454 4.540 0 40 DJAB Cc1ccccc1[C@@H](C)NC(=O)N[C@H](C)c1cc2ccccc2o1 10279655 RZWJQWONLXNPSB-HUUCEWRRSA-N 322.408 4.863 0 40 DJAB CSc1cccc(NC(=O)Cc2ccc3ccccc3c2)c1 12772422 NESFALSGGDTFOD-UHFFFAOYSA-N 307.418 4.743 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 14007087 HRRZWHWWPPEZLR-NSHDSACASA-N 324.207 4.708 0 40 DJAB CC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1 14084661 NEILUTHTWYVGGR-UHFFFAOYSA-N 319.857 4.941 0 40 DJAB CN(Cc1ccccc1Cl)C(=O)Cc1ccc2ccccc2c1 15545215 UFUIHEZPIQFAIM-UHFFFAOYSA-N 323.823 4.694 0 40 DJAB Fc1c(Cl)cccc1NC(=S)Nc1ccc(Cl)cc1 16318534 CILMPJJVBNONTG-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB Nc1cc(Cl)c(Oc2cccc(Cl)c2Cl)cc1N 21992932 NNDWEKICDTYSCM-UHFFFAOYSA-N 303.576 4.604 0 40 DJAB in-vitro CCCC(=O)Nc1ccc(CNCc2c(C)cc(C)cc2C)cc1 47719753 YWBQXYOVPCJUKT-UHFFFAOYSA-N 324.468 4.640 0 40 DJAB Cc1cc(C)c2nc(-c3ccc(Br)cc3)[nH]c2c1 70462767 PDZWEXVAONYRQY-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB Clc1ccccc1-c1nc2cc(CN3CCCC3)ccc2o1 216798832 RLUBMQYFHUMNMW-UHFFFAOYSA-N 312.800 4.744 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccccc2Cl)cc1 222871385 SKUCTWGSNBXZBA-QGZVFWFLSA-N 317.816 4.699 0 40 DJAB CC(C)c1ccc(C[C@H](Oc2ccccc2Cl)C(=O)O)cc1 225045244 VXTYVIVEIGUYLG-KRWDZBQOSA-N 318.800 4.538 0 40 DJAB Cc1cc(C(F)(F)F)nc(SCc2ccccc2Cl)n1 409387102 ZNCCGSWAOMSGMN-UHFFFAOYSA-N 318.751 4.750 0 40 DJAB CCC(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 178311 YENPZPCDCUWOGN-UHFFFAOYSA-N 308.381 4.967 0 40 DJAB Cc1ccc(C)c(NC(=O)c2c(Cl)nc(C)c(Cl)c2C)c1 1079415 RJLCAIRATLZWIX-UHFFFAOYSA-N 323.223 4.874 0 40 DJAB CC(=O)Nc1ccc(Oc2ccnc3cc(Cl)ccc23)cc1 3329753 YIQHRBUTKXMIED-UHFFFAOYSA-N 312.756 4.639 0 40 DJAB O=C(Nc1cccc(Cl)c1)Nc1cccc2c(O)cccc12 5892164 WYEMCDSSXCEFAZ-UHFFFAOYSA-N 312.756 4.843 0 40 DJAB CN(Cc1ccc(Cl)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 6934769 PLEIFYFBSNMFEA-UHFFFAOYSA-N 317.860 4.515 0 40 DJAB Fc1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 13747939 QLYKEBLTBAGGFM-UHFFFAOYSA-N 314.307 4.653 0 40 DJAB Cc1cc(S[C@H](C)c2nc(C(C)C)no2)nc2ccccc12 27777701 QPSORGSXSMHWTM-GFCCVEGCSA-N 313.426 4.903 0 40 DJAB CC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1 28881112 AZQORLIFFSBQPP-MRXNPFEDSA-N 321.342 4.515 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2ccc(F)cc2Cl)c1 65695492 JGTLNSRTRCDMMS-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCc1cccc(CC)c1NC(=O)Cc1cccc(Cl)c1 67788941 FXJZJCSQYYDMLK-UHFFFAOYSA-N 301.817 4.646 0 40 DJAB CCCCc1ccc(NC(=O)c2c(C)nc3ccc(C)cn23)cc1 71459176 HQPYEHBAQUCVGN-UHFFFAOYSA-N 321.424 4.546 0 40 DJAB O=C(O)c1ccc2nc(-c3ccc(Cl)c(Cl)c3)sc2c1 73635333 DJPCOUKBEQLHAU-UHFFFAOYSA-N 324.188 4.968 0 40 DJAB Cc1onc(-c2ccc(Cl)cc2)c1C(=O)Nc1ccccc1 80343688 DRZBQVWOMXWUHK-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB CCOc1cc(CNc2ccc(F)cc2)cc(Cl)c1OCC 106956453 FLIKMOLIYNNDME-UHFFFAOYSA-N 323.795 4.889 0 40 DJAB O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c2ccc(F)cc12 199720855 BHMLKGONUWQNJA-UHFFFAOYSA-N 307.246 4.557 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)Cc2ccc(Cl)cc2)cc1C 223433772 QVIIBKQUMUPUCD-HNNXBMFYSA-N 315.844 4.685 0 40 DJAB Cc1ccc([C@H](C)NC(=O)C2(c3ccccc3)CCCC2)cc1 223626850 XWGMROJYBVOASE-KRWDZBQOSA-N 307.437 4.684 0 40 DJAB Cc1ccc(OCc2nc(-c3ccncc3Cl)cs2)cc1 571627924 VTPBEILRANKMBZ-UHFFFAOYSA-N 316.813 4.746 0 40 DJAB CSCCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 575360723 HMMYVNFGWWNHQA-UHFFFAOYSA-N 316.266 4.660 0 40 DJAB Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1 385250 JUNYYPFCTFDDHR-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB in-vitro CC[C@@H](C)n1c(-c2ccccc2)nc2nc3ccccc3nc21 535077 KRHLMSOOSOGQEU-CYBMUJFWSA-N 302.381 4.618 0 40 DJAB CSc1ccccc1-c1nc(-c2cccc(Cl)c2)no1 1397971 QLDQLJJZOPMYQM-UHFFFAOYSA-N 302.786 4.779 0 40 DJAB CCCCC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2C)c1 1846063 JCHIMSJJOBTVOX-UHFFFAOYSA-N 324.424 4.684 0 40 DJAB Fc1cccc(Cl)c1CSc1ccc(-c2ccco2)nn1 4357970 HPRLWHJYVIKHNZ-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB CC[C@@H]1[C@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(C)=O 4935483 OKVUYXINBKFLCD-QMIHWGKISA-N 308.425 4.621 0 40 DJAB CCCOc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1 8569272 RRWDPSRGFIXAKN-UHFFFAOYSA-N 313.397 4.515 0 40 DJAB CC(C)c1ccc(CCC(=O)N2CCCc3ccccc32)cc1 10331484 YKVDNYWKEKJGKN-UHFFFAOYSA-N 307.437 4.722 0 40 DJAB C[C@H](NC(=O)Cc1ccccc1Cl)c1cccc2ccccc12 14601963 HRWQHQXRYLDFHQ-AWEZNQCLSA-N 323.823 4.913 0 40 DJAB Brc1cccc(NCc2ccc3[nH]ccc3c2)c1 15424256 YLTGYJJLVNQNEZ-UHFFFAOYSA-N 301.187 4.543 0 40 DJAB Clc1ccc(C2(c3ccc(Cl)cc3)CCNCC2)cc1 34464811 AMVHDELCPNVQPI-UHFFFAOYSA-N 306.236 4.663 0 40 DJAB CCc1nc([C@@H](C)Nc2cccc(CO)c2)oc1-c1ccccc1 96474333 ZQXGQIDEZRCNBX-CQSZACIVSA-N 322.408 4.569 0 40 DJAB C[C@@H](N[C@H](C)c1nc(C(C)(C)C)cs1)c1cccc(O)c1 194886700 XYTLDHUBGWNOMR-VXGBXAGGSA-N 304.459 4.558 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](Sc1nc3ccccc3s1)C2=O 221829843 PBYUNFICKSTVJR-NCHVAJSOSA-N 317.479 4.782 0 40 DJAB CC(C)CC1(CNC(=O)c2scnc2C(C)(C)C)CCCC1 1517702983 NURUFEBEQQPXDI-UHFFFAOYSA-N 322.518 4.777 0 40 DJAB Clc1ccc(-c2nc(Cl)nc(-c3ccccc3)n2)cc1 2034036 HLRNODHPMNYHKS-UHFFFAOYSA-N 302.164 4.512 0 40 DJAB Cc1cccc(NC(=O)CCCOc2ccc(Cl)cc2C)c1 2080172 VKQBCHJGEJDSAC-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB C[C@H]1C[C@@H](C)CN(C[C@@H](C)COc2cccc3ccccc23)C1 4837603 CNIUMNFDNVKUAK-FGTMMUONSA-N 311.469 4.833 0 40 DJAB Cc1ccc(NC(=O)c2c(C)cc(Cl)nc2Cl)c(C)c1 6668349 UHUYDEQQGYVWMD-UHFFFAOYSA-N 309.196 4.566 0 40 DJAB C[C@H](Oc1ccccc1Cl)c1nnc(-c2cccs2)o1 8392554 SXVSESIMWYEYID-VIFPVBQESA-N 306.774 4.592 0 40 DJAB CCc1cccc(C)c1NC(=O)CCOc1cc(C)cc(C)c1 11637546 SFNFHOQFGGLYJW-UHFFFAOYSA-N 311.425 4.582 0 40 DJAB Cc1ccc(-c2ccc(CCC(=O)Nc3cccc(F)c3)o2)cc1 11690416 UWESCBFIJYLGOS-UHFFFAOYSA-N 323.367 4.965 0 40 DJAB CCCOc1ccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)cc1 12975188 CMXTVRGHAMUVDW-AWEZNQCLSA-N 323.392 4.713 0 40 DJAB CN(C)c1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1 14258283 PYFVKCWNSZDUEF-UHFFFAOYSA-N 324.811 4.812 0 40 DJAB FC(F)(F)c1ccc(NC(=S)NC2CCCCCC2)cc1 17053868 RUTNWMYSAOSRPR-UHFFFAOYSA-N 316.392 4.715 0 40 DJAB FC(F)(F)c1cccnc1Oc1ccc(Br)cc1 19806542 OLGCYDJEZGMFQF-UHFFFAOYSA-N 318.092 4.655 0 40 DJAB in-vitro c1ccc(-c2nc(-c3cnccn3)sc2-c2ccccc2)cc1 71817287 OIZABHOWRNBZQF-UHFFFAOYSA-N 315.401 4.934 0 40 DJAB CN(C)c1ccc(Nc2nc(Cc3ccsc3)cs2)cc1 96124516 MUHFUCNYNDUPSX-UHFFFAOYSA-N 315.467 4.605 0 40 DJAB C1=C[C@H]2[C@H]1C1(c3ccccc3)N=NC2(c2ccccc2)[C@H]2C=C[C@@H]21 101036159 XHUBGMGRWVFIGJ-APSUYMHHSA-N 310.400 4.861 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 247877939 USJJCOFBIKHOIP-LRQRDZAKSA-N 319.448 4.513 0 40 DJAB O=C1S/C(=C/c2ccsc2)C(=O)N1c1cccc(Cl)c1 409211241 MSZVUEYOIXYDMT-WUXMJOGZSA-N 321.810 4.642 0 40 DJAB c1ccc(CNc2nnc(-c3cccs3)c3ccccc23)cc1 91880 QDQYNEFGAJJORC-UHFFFAOYSA-N 317.417 4.970 0 40 DJAB CCN(CC)c1ccc(NC(=O)CCCc2ccccc2)c(C)c1 365323 SKYNSRZDNMXAOJ-UHFFFAOYSA-N 324.468 4.803 0 40 DJAB Cc1nc2nc3ccccc3n2c(C)c1C/C=C/c1ccccc1 1393576 BPFAKDVJWAVMLB-DHZHZOJOSA-N 313.404 4.755 0 40 DJAB O=c1ccc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2o1 1465932 VPTLGJUBUVZLLI-UHFFFAOYSA-N 321.159 4.679 0 40 DJAB CCCc1nnc2c3ccccc3c(-c3ccc(Cl)cc3)nn12 5244365 HREMNVSSWCKQPX-UHFFFAOYSA-N 322.799 4.550 0 40 DJAB CCc1cccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c1 5938507 LGXJFOJAJJDPCC-UHFFFAOYSA-N 310.180 4.514 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)c1 13992519 BBEJRUQDVGOVOR-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)CCC[C@@H]4[C@@H]3CC(=O)[C@@H]12 25545639 QOCYJGQGABYJGC-LMSKRDFESA-N 316.485 4.803 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(OC3CCCC3)cc2)c(C)c1 29024631 HAXNJUDBMNNPMG-UHFFFAOYSA-N 309.409 4.877 0 40 DJAB FC(F)(F)/C(Cl)=C(/CN1CCCCC1)c1ccccc1 32250054 LIALCDZEIFUYGA-BUHFOSPRSA-N 303.755 4.685 0 40 DJAB CCOC(=O)c1cc2ccccc2n1Cc1ccc(Cl)cc1 38983134 SNFBFLWZUXLNOB-UHFFFAOYSA-N 313.784 4.520 0 40 DJAB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)N2C2CCCCC2)cc1 71619319 ABWDYIPGRJQNNT-MMBKUXRPSA-N 319.448 4.936 0 40 DJAB CC(C)N1CCCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1 72214218 XOGPZDBOIHZAGC-LJQANCHMSA-N 309.457 4.785 0 40 DJAB O=C(c1ccc(Oc2ccccc2)cc1)c1ccc(F)c(F)c1 95917298 UTVYFSRWUSJOCI-UHFFFAOYSA-N 310.299 4.988 0 40 DJAB O=C1Nc2ccccc2/C1=C\c1cccc(OC2CCCC2)c1 96297976 JBAZQBIQSCFELU-QGOAFFKASA-N 305.377 4.501 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1C 224424563 IVMIOHDUAAQCHQ-MSOLQXFVSA-N 319.489 4.712 0 40 DJAB CC(C)(C)c1csc(Nc2ccc(Cl)c(Cl)c2)n1 409045170 FULDKULDCYRKCS-UHFFFAOYSA-N 301.242 5.491 0 40 DJAB CCOc1ccc(/C=C/C(=O)Oc2ccc(Cl)cc2C)cc1 144513 KKFALDFHCWDMMU-IZZDOVSWSA-N 316.784 4.666 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2Cl)cc1 258810 RWIRXHDXDFNTQI-RUDMXATFSA-N 322.191 4.654 0 40 DJAB biogenic Cc1cccc(NC(=O)CSc2cccc3cccnc23)c1C 267068 BRCCYPFQOAWJMO-UHFFFAOYSA-N 322.433 4.582 0 40 DJAB CCC(=O)N1c2ccc(C)cc2[C@H](Nc2ccc(C)cc2)C[C@H]1C 377674 UKBVYVXBXBWDEW-VQIMIIECSA-N 322.452 4.992 0 40 DJAB CCCc1cc(N[C@H](C)CC)n2nc(C)c(-c3ccccc3)c2n1 2364188 KRYBBPISGMTWEK-CQSZACIVSA-N 322.456 4.868 0 40 DJAB Cc1csc(N(C(=O)c2ccccc2F)c2ccccc2)n1 3554663 FZWDMJPYLOYFAW-UHFFFAOYSA-N 312.369 4.569 0 40 DJAB C=Cn1c(C(=O)C(F)(F)F)cc(CCC)c1-c1ccccc1 5714708 CFQNBMGVOHNUMB-UHFFFAOYSA-N 307.315 4.953 0 40 DJAB O=C(c1cc2cc(Cl)ccc2o1)N1CC[C@H]2CCCC[C@@H]2C1 8095561 LUCUBPCGBDGKJD-CHWSQXEVSA-N 317.816 4.739 0 40 DJAB C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2cccc3ncccc23)o1 12819171 HTDHDJUULGQIGM-XCUOTZKBSA-N 318.376 4.603 0 40 DJAB Cc1cc(Nc2ccccc2Cl)nc(-c2ccccc2O)n1 13126809 PRQNGSHLDZXMQE-UHFFFAOYSA-N 311.772 4.555 0 40 DJAB Cc1cccc2cc3c(nc12)OCCN(c1ccccc1Cl)C3 13562935 RXFHKFGALRCNPA-UHFFFAOYSA-N 324.811 4.596 0 40 DJAB COc1cc(C)ccc1OCc1coc(-c2ccc(C)cc2)n1 24987097 RIGANZOFPBYYEK-UHFFFAOYSA-N 309.365 4.546 0 40 DJAB COc1ccccc1N[C@H](C)c1nc2ccccc2n1C(F)F 40086327 SIYLWKHALKKMQE-LLVKDONJSA-N 317.339 4.613 0 40 DJAB Cc1ccc(-c2cn3cc(Cl)cc(Br)c3n2)cc1 57353704 MQKDZEWUSDLKOY-UHFFFAOYSA-N 321.605 4.726 0 40 DJAB Cc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)c(C)c1 64677366 NNNPJBQEHKOBIW-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Cc1ccc(-c2nc(COc3ccc4ncccc4c3)cs2)o1 65948311 VTINNPLRGCHHDL-UHFFFAOYSA-N 322.389 4.839 0 40 DJAB Cc1nnc([C@@H](C)Nc2ccc(OC3CCCC3)c(Cl)c2)o1 71902579 OSXZNZWUZFDTRM-SNVBAGLBSA-N 321.808 4.526 0 40 DJAB Cc1nc(SCc2ccccc2)ccc1[C@H](O)c1ccccc1 72224494 UHWPUHHVZXAKTP-HXUWFJFHSA-N 321.445 4.764 0 40 DJAB Cc1ccc(C(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc1 349713 XOFHPFAXLSCLEK-UHFFFAOYSA-N 306.361 4.839 0 40 DJAB Cc1ccc(C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1 567825 LROWSFNSRLHITM-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Cc1cc(C)c(NC(=O)CCCOc2ccccc2)c(Cl)c1 1910518 RUNSQAZXGJIUNY-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB Cc1ccc2[nH]c(SCCCOc3ccccc3C)nc2c1 2666045 UYKRUCYVQYTZDW-UHFFFAOYSA-N 312.438 4.741 0 40 DJAB CCC(CC)C(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1 5578401 KLLVYMXSODKCFP-UHFFFAOYSA-N 318.442 4.502 0 40 DJAB C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(C(C)(C)C)cc1 6587585 DULPRVWMMKSRBA-FTCPRDFBSA-N 324.468 4.586 0 40 DJAB CCc1cccc2c(C=O)cn(CCOc3cc(C)ccc3C)c12 6945360 XKRMJGGGEOKXQG-UHFFFAOYSA-N 321.420 4.712 0 40 DJAB Cc1cc(C)c(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)c(C)c1 8049469 SGXIATQPYABKPN-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)N[C@@H]1CCCC[C@@H]1C 8382829 LXEFCOKLBWEYPD-WMLDXEAASA-N 311.425 4.547 0 40 DJAB Cc1cccc(C)c1NC(=S)N[C@H](C)CCc1ccccc1 8687735 KOLGEUCXCXNGKF-MRXNPFEDSA-N 312.482 4.611 0 40 DJAB CN(C(=O)c1ccc2ccccc2c1)c1nc2ccccc2s1 12805904 QXZQPZXGXXMIPU-UHFFFAOYSA-N 318.401 4.726 0 40 DJAB CC[C@H](NC(=O)Nc1cccc(OC)c1)c1ccc(C)c(C)c1 20536577 FPPLAMLEHHVOPS-SFHVURJKSA-N 312.413 4.585 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C)ccc1C 30855046 ZVTDPPNVJSQYOW-GOSISDBHSA-N 311.425 4.716 0 40 DJAB Fc1ccc(/C=C2/CCC[C@H]3C2=NN[C@H]3c2ccc(F)cc2)cc1 33938377 MYPOZLOTBKKEHR-IWCZSELASA-N 324.374 4.849 0 40 DJAB O=C(Nc1cccc(Cl)c1F)N1CC[C@@H]2CCCC[C@H]2C1 40103689 WPKOWGDXMOCUBU-RYUDHWBXSA-N 310.800 4.523 0 40 DJAB CCc1ccccc1C(=O)N[C@H](C)c1ccc2ccccc2c1 44560081 GTAGUQHFAFXROX-OAHLLOKOSA-N 303.405 4.893 0 40 DJAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H]1Cc1ccccc1 58163543 CSBZYFUQJTVWPI-SFHVURJKSA-N 313.828 4.577 0 40 DJAB Cc1cc(=S)[nH]cc1[C@H]1CCCCN1C(=O)OC(C)(C)C 72218349 BROORAPQYPKBCT-CYBMUJFWSA-N 308.447 4.515 0 40 DJAB C[C@H](NC(=S)N1CCC[C@H]1c1cccs1)c1ccccc1 84656606 YYDWGKLABCWICM-ZFWWWQNUSA-N 316.495 4.521 0 40 DJAB Cc1cccc(CN[C@H](CSC(F)(F)F)CC(C)C)c1 95918345 LMTGOVBBBUNCHC-AWEZNQCLSA-N 305.409 4.752 0 40 DJAB CCc1nc([C@H](C)Nc2cccc(CO)c2)oc1-c1ccccc1 96474336 ZQXGQIDEZRCNBX-AWEZNQCLSA-N 322.408 4.569 0 40 DJAB Cc1cc(F)ccc1NC(=O)Nc1ccc(C(F)(F)F)cc1 98072785 DIZVLRNIDNAZDF-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB CCCC[C@@H](CC)CNC(=O)c1cc2ccccc2cc1OC 224476705 IDPUBPPSMVTNRL-OAHLLOKOSA-N 313.441 4.795 0 40 DJAB Cc1ccc(NC(=S)N[C@H](c2ccccc2C)C(C)C)cc1 225759648 HVTDDKZWQPEBTD-SFHVURJKSA-N 312.482 4.987 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]32)C1 253595406 CZNYAUISFXWYCE-GLRWHWIHSA-N 318.501 4.595 0 40 DJAB Fc1ccc(OCOc2ccc(F)cc2Cl)c(Cl)c1 2362803803 MVCFMTPDTJRXDI-UHFFFAOYSA-N 305.107 4.687 0 40 DJAB Cc1nc(N2CCCCC2)c2c(-c3cccs3)csc2n1 3344956 ZNYXHTQSHGCKPZ-UHFFFAOYSA-N 315.467 4.719 0 40 DJAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 3449467 JXJQTVSYJBRNQD-SECBINFHSA-N 312.171 4.624 0 40 DJAB Clc1ccc(-c2nnc(/C=C/c3ccco3)o2)c(Cl)c1 4291479 WQZCKTSZGZABHE-GQCTYLIASA-N 307.136 4.807 0 40 DJAB CCCC[C@@H](CC)CC[C@H](C)OC(=O)[C@H](O)c1ccccc1 5540016 CDLQZWSCCQMZTE-LZLYRXPVSA-N 306.446 4.648 0 40 DJAB Cc1cc(C)c(NC(=O)Cc2coc3cc(C)ccc23)c(C)c1 5559661 SLTNELADZZBBDV-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB CCCCCC(=O)NC(=S)Nc1ccccc1[C@@H](C)CC 6240713 GVAKEWNTLVESMS-ZDUSSCGKSA-N 306.475 4.593 0 40 DJAB Cc1cccc(O[C@H](C)c2nc(-c3ccc(Cl)cc3)no2)c1 6812341 CNYMTVAVFMSQLY-GFCCVEGCSA-N 314.772 4.838 0 40 DJAB C[C@H](SCc1ccc(Cl)cc1)C(=O)Nc1ccccc1 7483499 HXFPXSLIFBPDQK-LBPRGKRZSA-N 305.830 4.600 0 40 DJAB CCCN(CCC)Cc1c(C)nc2c(C)cc(Cl)cc2c1O 8717228 BYTMGUDQLSCNDA-UHFFFAOYSA-N 320.864 4.833 0 40 DJAB C[C@H](NC(=O)N[C@@H](C)c1cc2ccccc2o1)c1ccccc1 10208308 NGOGMJGDHMZYTK-KBPBESRZSA-N 308.381 4.554 0 40 DJAB c1cncc(-c2nc(NC3CCCC3)ncc2-c2ccsc2)c1 13266251 GVCCQXUMUFFYPF-UHFFFAOYSA-N 322.437 4.622 0 40 DJAB CCCOc1ccccc1C(=O)Nc1cccc(Cl)c1C 14036491 VZGGFAZWBLGZOM-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB CC(C)(CCNC[C@H]1CCOC(C)(C)C1)Cc1ccc(F)cc1 32094284 TYJICKXXIBVSET-KRWDZBQOSA-N 321.480 4.579 0 40 DJAB O=C(Nc1cccc(Cl)c1F)N1CC[C@H]2CCCC[C@H]2C1 40103690 WPKOWGDXMOCUBU-NEPJUHHUSA-N 310.800 4.523 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2cc3c(ccc4ccccc43)[nH]2)o1 48361723 VCPUGMLBHBRCNU-CYBMUJFWSA-N 318.376 4.714 0 40 DJAB O[C@H](c1cccc(Br)c1)c1cccc2ccccc12 55201603 XNAFJLYOFKQRHU-QGZVFWFLSA-N 313.194 4.684 0 40 DJAB Cc1cc(N[C@@H](C)c2ccc(Cl)cc2)nc(-c2ccncc2)n1 60217832 LLQAKYBKJTXYOQ-ZDUSSCGKSA-N 324.815 4.674 0 40 DJAB c1cc(-c2cc(-c3ccncc3)cc(-c3ccncc3)c2)ccn1 90583838 ZMQLKBAJUGKDDO-UHFFFAOYSA-N 309.372 4.873 0 40 DJAB Cc1ccc(C[C@H](Sc2ccc(Cl)cc2)C(=O)O)c(C)c1 225026880 LJJOTPIAJUNVEP-INIZCTEOSA-N 320.841 4.745 0 40 DJAB O=C(CCCCCBr)c1cc(F)cc(Cl)c1 394687714 JFQLXMRORCPFDV-UHFFFAOYSA-N 307.590 4.617 0 40 DJAB O=C(/C=C/c1ccc(F)cc1)Nc1cc(Cl)cc(Cl)c1 45983 KMBBEZHLVGKBQB-ZZXKWVIFSA-N 310.155 4.784 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c1 281572 OXYMQVGPRWTGEZ-LBPRGKRZSA-N 305.830 4.768 0 40 DJAB C[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCC1=CCCCC1 2641889 IEKCFGBYTBNVIG-MRXNPFEDSA-N 323.436 4.614 0 40 DJAB CCc1cccc(C)c1NC(=O)COc1cccc2ccccc12 3386294 PKNJQFKUPZVQEM-UHFFFAOYSA-N 319.404 4.728 0 40 DJAB CC[C@]1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 4028125 NVYBDSYHTNOJSQ-SXYSDOLCSA-N 314.469 4.692 0 40 DJAB Cc1ccc(-c2nc(NC(=O)c3cccc(C)c3)sc2C)cc1 6215032 OQWBOHMLWWYTBJ-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1C 6831526 ANNPERAPVAULTE-UHFFFAOYSA-N 312.394 4.582 0 40 DJAB CCCCCC(=O)Nc1ccc2oc(Cc3ccccc3)nc2c1 10120046 LMVVDRWJPVYVAO-UHFFFAOYSA-N 322.408 4.937 0 40 DJAB Cc1cccc(NC(=O)N2CCC(CCc3ccccc3)CC2)c1 12818763 NEVJOZMVWSGQTR-UHFFFAOYSA-N 322.452 4.872 0 40 DJAB C[C@H](SCCC(=O)Nc1ccccc1F)c1ccccc1 12949460 UGOTUFXYGPRCJR-ZDUSSCGKSA-N 303.402 4.649 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c1 15360987 DLULPENMPYCIBR-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Cc1ccc(CC(=O)Nc2ccccc2Oc2ccccc2)cc1 17340460 FFWNGVIAFDQMBO-UHFFFAOYSA-N 317.388 4.969 0 40 DJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1c(C)cc(C)cc1C 20462042 AYOYVCIDKZKTHJ-QGZVFWFLSA-N 315.388 4.547 0 40 DJAB Cc1ccc(OC(=O)c2cc(-c3ccc(C)c(C)c3)on2)c(C)c1 20896697 FZWFLTMJTLTNQH-UHFFFAOYSA-N 321.376 4.794 0 40 DJAB O[C@H](Cc1ccc2ccccc2n1)c1c(Cl)cccc1Cl 38142137 DXPDBSXRWQXPBV-MRXNPFEDSA-N 318.203 4.818 0 40 DJAB C[C@@H](NC(=O)CCc1ccc(Cl)cc1Cl)c1ccccc1 43728957 VDACINVHSKVVOF-GFCCVEGCSA-N 322.235 4.803 0 40 DJAB O=C(c1ccc(Cl)nc1)c1cccc(Oc2ccccc2)c1 45038745 RHKPZUGEBGUYTA-UHFFFAOYSA-N 309.752 4.758 0 40 DJAB Fc1cc(COc2ccc(Br)cc2)ccc1Cl 96315502 NERNMFOJXIYDFI-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 118930617 LLYZBWQKINZAKR-QKSWPAOXSA-N 320.517 4.531 0 40 DJAB Cc1ccc(C(=O)NCCc2ccc(C(C)C)cc2)c(Cl)c1 225001943 XJQLVKJIDROITA-UHFFFAOYSA-N 315.844 4.744 0 40 DJAB CC[C@H](NC(=O)c1ccccc1Cl)c1ccc(OC)c(C)c1 225847967 GBVVWBAXEGOXAQ-INIZCTEOSA-N 317.816 4.538 0 40 DJAB COc1ccc(-c2nc(Cl)c3cc(Cl)ccc3n2)cc1 2527410 DNGVFPCYTJPFHV-UHFFFAOYSA-N 305.164 4.612 0 40 DJAB O=C(c1ccccc1F)N(Cc1ccccc1)c1ccccc1 3127882 DNHHEHCSAPIQBC-UHFFFAOYSA-N 305.352 4.673 0 40 DJAB CCCCCCNC(=O)c1ccc(-c2cccc(Cl)c2)o1 4506977 RWLCGWYITSFVST-UHFFFAOYSA-N 305.805 4.910 0 40 DJAB CC1=C(Br)C(c2ccccc2)=Nc2ccccc2N1 4774273 SHNCXCGKSSONPE-UHFFFAOYSA-N 313.198 4.859 0 40 DJAB Cc1ccc(CNC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 6274908 GLQIQSSSKVINKX-VQHVLOKHSA-N 320.219 4.631 0 40 DJAB Cc1ccc2[nH]c(SCCCC(=O)c3cccs3)nc2c1 6292063 OHFWBUQMPHPVPB-UHFFFAOYSA-N 316.451 4.688 0 40 DJAB C[C@H](NC(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 6852836 ZIDXGCZOAAYGIC-UHSVVUDUSA-N 317.860 4.675 0 40 DJAB O=C(/C=C/c1ccco1)Nc1ccc2c(c1)-c1ccccc1C2 9447585 RZDZXQFKMXIWEF-MDZDMXLPSA-N 301.345 4.503 0 40 DJAB Cc1ccc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)o1 13124439 IYEJXJXJJNGZQY-IBGZPJMESA-N 301.349 4.577 0 40 DJAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(F)c1 14399289 SVDZGHHEZFLWNG-ZDUSSCGKSA-N 315.388 4.529 0 40 DJAB Cc1cc(-c2cnc3ccccc3n2)c2[nH]c3ccccc3nc1-2 16268686 MOBHYYZUGSUXOI-UHFFFAOYSA-N 310.360 4.586 0 40 DJAB O=C1CCCCC[C@H]1Sc1nccn1-c1ccc(Cl)cc1 26042529 ZJCYCIFGEYXLBU-OAHLLOKOSA-N 320.845 4.520 0 40 DJAB C[C@H](S[C@H](C)C(=O)Nc1ccccc1F)c1ccccc1 32907800 CFKTYKVQKLUAMK-QWHCGFSZSA-N 303.402 4.647 0 40 DJAB O=C(Nc1cccc(-c2nccs2)c1)N1CCCCCCC1 56778525 ACROJJZMAZVNPB-UHFFFAOYSA-N 315.442 4.608 0 40 DJAB CCCN1CCCC[C@H]1c1ccc(OCc2ccccc2)nc1 72212038 NMYJANSPRDCGBI-IBGZPJMESA-N 310.441 4.598 0 40 DJAB COc1ccc([C@@H](C)N[C@H](C)c2ccncc2)c2ccccc12 95419208 NGJYDIVEKYFKEB-HUUCEWRRSA-N 306.409 4.655 0 40 DJAB Cc1cccc(F)c1NC(=O)c1cc2c(s1)CC[C@@H](C)C2 95988986 KIIODTDYPSHRBB-SNVBAGLBSA-N 303.402 4.573 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)Cc1ccc(Cl)cc1F 225135264 IGJBLARBTPTDCH-UHFFFAOYSA-N 312.171 4.622 0 40 DJAB COc1cc(C)c(C(=O)N[C@H](C)c2ccccc2)cc1C(C)C 225654501 RMXZGLFWRBRYHH-OAHLLOKOSA-N 311.425 4.618 0 40 DJAB Cc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)c(C)c1 484314 BDQWFUDIIZQZBJ-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB COc1ccc(-c2csc([C@@H]3CCO[C@H](C(C)C)C3)n2)cc1 497139 FOQSLYIJGKDUCH-PBHICJAKSA-N 317.454 4.737 0 40 DJAB O=C(CSc1ccccc1)Nc1cccc(Cl)c1Cl 578050 VLZMJBJWLQXLLE-UHFFFAOYSA-N 312.221 4.724 0 40 DJAB Cc1ccc([C@H]2SC(=O)N=C3C2=C(O)c2ccccc23)cc1 1278350 ZDYIFDRXCQNIBH-QGZVFWFLSA-N 307.374 4.675 0 40 DJAB COc1ccc2c(C)c(C(=O)c3ccc(Cl)cc3)oc2c1 1385009 QGKIABIZKORHOI-UHFFFAOYSA-N 300.741 4.634 0 40 DJAB O=C1Cc2ccccc2N1C1c2ccccc2C=Cc2ccccc21 1571338 QHOCZUNEVBFWBF-UHFFFAOYSA-N 323.395 4.849 0 40 DJAB Cc1ccc([C@H](CCNCc2cccs2)c2ccco2)cc1 2425935 PCZSWDXDFJLGND-SFHVURJKSA-N 311.450 4.961 0 40 DJAB COc1ccc(-c2nc(Cl)c3ccc(Cl)cc3n2)cc1 2527414 MXKDYHWFGRGCPT-UHFFFAOYSA-N 305.164 4.612 0 40 DJAB CCC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1 3325706 JSDATFXKJAGASS-GFCCVEGCSA-N 307.315 4.626 0 40 DJAB Oc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1 4740064 HQOLDMQBQNEYCU-UHFFFAOYSA-N 302.786 4.913 0 40 DJAB CC(=O)c1c(C)[nH]c(-c2csc(-c3cccs3)n2)c1C 5156842 RRHCJOQBURSPCI-UHFFFAOYSA-N 302.424 4.686 0 40 DJAB CCCC(=O)N(Cc1ccccc1)c1nc2ccc(C)cc2s1 5299705 KCHLPKXUKFDKEC-UHFFFAOYSA-N 324.449 4.938 0 40 DJAB Cc1ccc([C@@H](NC(=O)C2CCCCC2)c2ccccc2)cc1 7686025 BQBCIUZGIANEGY-FQEVSTJZSA-N 307.437 4.781 0 40 DJAB Cc1cccc(-n2c(=S)n(CN3CCCC3)c3ccccc32)c1 25157326 TWBDJWQQKWBBJT-UHFFFAOYSA-N 323.465 4.523 0 40 DJAB COC(=O)c1csc(Nc2ccccc2-c2ccc(C)cc2)n1 27913793 YZMZLIKEIDKPBL-UHFFFAOYSA-N 324.405 4.649 0 40 DJAB COc1ccccc1NC(=O)c1oc2cc(C)cc(C)c2c1C 27992807 OCXHZYOSLXVUAF-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB O=C(Nc1ccccc1F)N1CCC[C@H]1c1ccccc1Cl 48051334 NDJJEBJYZGNZCR-INIZCTEOSA-N 318.779 4.848 0 40 DJAB CCCN1CCCC[C@@H]1c1ccc(N(C(C)C)C(C)C)nc1 72212974 XGNDEQDBUGGSQS-GOSISDBHSA-N 303.494 4.642 0 40 DJAB Cc1cc(C)cc(C[C@H](Oc2ccc3ccccc3c2)C(=O)O)c1 225037687 ORTXAOPATGTJOJ-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCC)c(C)c1 225746064 ULKBZILBUNJOGH-LJQANCHMSA-N 321.461 4.708 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](c2ccccc2C)C(C)C)cc1 225759630 HVTDDKZWQPEBTD-GOSISDBHSA-N 312.482 4.987 0 40 DJAB S=C(Nc1ccccc1)NC1(CCc2ccccc2)CCCC1 225840406 NOQLOWCXWDFVCN-UHFFFAOYSA-N 324.493 4.919 0 40 DJAB Cc1ccc(N2CCOCC2)c(NCc2ccc(C(C)C)cc2)c1 226240653 BFFBZSHVISLBMB-UHFFFAOYSA-N 324.468 4.567 0 40 DJAB O=c1oc2ccccc2cc1-c1ccc(-n2cccc2)cc1Cl 226280745 PDHJGOABIBDIJT-UHFFFAOYSA-N 321.763 4.904 0 40 DJAB CCCN(CCC)C(=O)C[C@H](c1ccc(F)cc1)c1ccco1 521188 BRNRQJYJONRNPD-QGZVFWFLSA-N 317.404 4.589 0 40 DJAB Cc1ccc(SCc2ccc(C(=O)NCC(C)C)cc2)cc1 571706 RYRBFYCYMAPJBF-UHFFFAOYSA-N 313.466 4.673 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=O)c1c(Cl)cccc1Cl 1435523 PNUIWRKNXBQGKB-JTQLQIEISA-N 306.192 4.585 0 40 DJAB CCCC[C@@H](CC)CO[C@@H](C)OCc1ccc2c(c1)OCO2 1711305 SCXQTUPOFXQZOO-HUUCEWRRSA-N 308.418 4.511 0 40 DJAB Cc1ccccc1Nc1c(-c2ccccc2O)nc2ccccn12 3911563 CLZFOVQBBYTOQD-UHFFFAOYSA-N 315.376 4.759 0 40 DJAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccccc2)N3)C1 4545375 BXQVYOKAFFIKKJ-ZBEGNZNMSA-N 312.438 4.692 0 40 DJAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCCC2)cc1 5528783 MRNACIFGSNYIKI-IBGZPJMESA-N 318.420 4.809 0 40 DJAB COc1ccc(OCc2cnc(Cl)s2)c(C(C)(C)C)c1 5726721 CBWYXMQRCGEEOQ-UHFFFAOYSA-N 311.834 4.682 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@H](C)Oc2cccc3ccccc23)c1 13708867 BGVXSKUXGJPYBR-INIZCTEOSA-N 319.404 4.863 0 40 DJAB Cc1noc2c1N=C(c1ccc(F)cc1)C[C@@H](c1ccccc1)C2 19872801 QVMKHXBCRNKZRA-MRXNPFEDSA-N 320.367 4.973 0 40 DJAB Cc1cc(-c2csc(Nc3cccnc3)n2)ccc1Cl 95929269 MKQMFSQGYWRRRI-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB CCOc1c(Cl)cc(CNc2ccc(C)c(C)c2)cc1OC 106956468 XKZCICWSYDIUGO-UHFFFAOYSA-N 319.832 4.976 0 40 DJAB CC(C)(C)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1Cc1ccccc1 218903590 BJCLLORLDDLFDU-WFXMLNOXSA-N 313.485 4.825 0 40 DJAB biogenic CC[C@H](NC(=O)Cc1ccc(C)cc1)c1ccc2c(c1)CCCC2 223094274 SEFKJKZJGSHMMM-NRFANRHFSA-N 321.464 4.684 0 40 DJAB Cc1ccc(S[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)cc1 225046790 KUWVZUOSFHUHDI-SFHVURJKSA-N 314.450 4.906 0 40 DJAB CCCCOc1ccc(NC(=O)[C@@](C)(CC)OCCC)cc1C 225731699 BGHCCCMLLVZJHO-LJQANCHMSA-N 321.461 4.708 0 40 DJAB CC(C)CN1C(=O)/C(=C\C=C\c2ccccc2)c2ccccc21 409110263 ALZDJEGTLXFPQD-SSZQZOOLSA-N 303.405 4.786 0 40 DJAB Cc1cccc2nc(COc3ccc(-c4ccccc4)cc3)cn12 312835 RNPAEYMBONIGAB-UHFFFAOYSA-N 314.388 4.889 0 40 DJAB Fc1ccc(-n2c(-c3ccccc3)nnc2-c2cccs2)cc1 422782 YBUBYRPWJGFEBR-UHFFFAOYSA-N 321.380 4.802 0 40 DJAB Clc1ccccc1-c1nnc2sc(C3CCCCC3)nn12 532045 GSBQAYFOQLZNBC-UHFFFAOYSA-N 318.833 4.554 0 40 DJAB Cc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc1C 574432 LQJYBTGBELKULK-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB Clc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1 1405659 PHFWKCGVGNJCJJ-UHFFFAOYSA-N 304.180 4.549 0 40 DJAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 4032207 YLBXGWCVGWTZEJ-UHFFFAOYSA-N 319.408 4.749 0 40 DJAB COc1cccc(Nc2nc3ccc(SC)cc3s2)c1 5087633 SWZBEFXOLOQORS-UHFFFAOYSA-N 302.424 4.770 0 40 DJAB O[C@H](c1c(Cl)cccc1Cl)c1nccc2ccccc12 8581611 RZOKAEGLKZCYLT-MRXNPFEDSA-N 304.176 4.623 0 40 DJAB C[C@H](NC(=O)NCc1ccccc1Cl)c1ccc(Cl)cc1 12770532 HAAQZRWKMFSKOD-NSHDSACASA-N 323.223 4.554 0 40 DJAB CCN(CC)CCCNc1nc(-c2ccc(Cl)cc2)cs1 13483379 LPRXYVKRHWWCFB-UHFFFAOYSA-N 323.893 4.607 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1C 20025572 PMDQTGYZDYYAPX-ZDUSSCGKSA-N 317.816 4.538 0 40 DJAB CSc1ccc(NC(=S)Nc2cc(C)ccc2F)cc1 65701534 ASDQPIPEXSDEFX-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB CC(C)(C)OC(=O)NCc1ccc(SC2CCCCC2)nc1 72225716 NLYHFBFJSSDHQL-UHFFFAOYSA-N 322.474 4.531 0 40 DJAB CCOC(=O)c1ccc2nc(-c3ccccc3Cl)sc2c1 73740357 FAPUOFDJKYQFLJ-UHFFFAOYSA-N 317.797 4.793 0 40 DJAB CN(Cc1ccccc1)C(=O)/C=C/c1ccc(Cl)cc1Cl 75244800 OHCXCBPIUOAWMN-CSKARUKUSA-N 320.219 4.665 0 40 DJAB O=C(c1cccc(Cl)c1Cl)c1ccnc2ccccc12 83308353 XZBLEOUXLJRPHZ-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB Cc1cccc2c(=O)c(-c3cccc4ccccc34)c(N)oc12 100996646 APVGJARILBOPRG-UHFFFAOYSA-N 301.345 4.504 0 40 DJAB COc1ccc(C(=O)CCc2ccc(C(C)C)cc2)cc1OC 199729047 NFPHMRSXCCREPU-UHFFFAOYSA-N 312.409 4.643 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@@H]2CCCC[C@H]2C)c1 228971399 UBIKWLBPKDQQCE-HUUCEWRRSA-N 304.434 4.710 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CN2c2ncnc3c2[nH]c2ccccc23)C1 490095 QIOBAEDFAIGJNV-RBZFPXEDSA-N 320.440 4.516 0 40 DJAB CN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1 998200 XZZCYBDXOJMGDH-UHFFFAOYSA-N 301.798 4.831 0 40 DJAB Cc1ccc(Nc2ccc(C(=O)NC3CCCCC3)cn2)c(C)c1 1340973 ASKYSPFHXQNOSV-UHFFFAOYSA-N 323.440 4.505 0 40 DJAB O=Cc1c(-c2ccc(Cl)cc2)nc2sc3ccccc3n12 1527934 QRXHSCCXJWKDSK-UHFFFAOYSA-N 312.781 4.682 0 40 DJAB COc1ccc2cccc(C(=O)c3ccc(C)c4c3CCC4)c2c1 1618240 XCBMIRIEAPUDNC-UHFFFAOYSA-N 316.400 4.877 0 40 DJAB O=C(Nc1ccc(F)c(F)c1)c1ccccc1-c1ccccc1 3408885 WVAZMXXGWCVAPP-UHFFFAOYSA-N 309.315 4.884 0 40 DJAB O=C(Nc1cccc2ccccc12)c1ccc(N2CCCC2)cc1 7383709 JXBAVLNGGSBJIB-UHFFFAOYSA-N 316.404 4.692 0 40 DJAB O=C(CCc1ccc(-c2ccccc2)o1)NCCC1=CCCCC1 9388775 GDVUOSRKETZKJD-UHFFFAOYSA-N 323.436 4.886 0 40 DJAB Cc1nc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc2o1 12996792 LWNJGTSDLBVPMA-UHFFFAOYSA-N 321.163 4.695 0 40 DJAB Clc1cc(-c2ccccc2)ccc1OCCC1CCNCC1 42770745 BPGBVEIDEMYGLD-UHFFFAOYSA-N 315.844 4.776 0 40 DJAB COc1ccc(C)cc1NC(=O)Nc1ccc(C)c(Cl)c1 44845116 LIEPWCAYXQPUPK-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1C 44900875 GWUNSXKHNAZGLZ-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB CC(C)c1ccc(NC(=O)c2cc(-c3cccs3)[nH]n2)cc1 51315640 UQUJJPPGTYEQMO-UHFFFAOYSA-N 311.410 4.514 0 40 DJAB CCCN(Cc1nc2ccccc2o1)[C@H]1CCc2ccccc2C1 64632608 UFDHMEJJSVYAIN-SFHVURJKSA-N 320.436 4.597 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(C)cc2Cl)cc1F 71325920 ORBBGXJEDNFKQA-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB O=C(Nc1ccccc1Cl)N1CCC(c2ccsc2)CC1 75157177 JTZYGRFKMDSOBE-UHFFFAOYSA-N 320.845 4.813 0 40 DJAB C[C@H](O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 257345574 BSQKCQWUHCAKQY-TWHJCCPZSA-N 320.517 4.531 0 40 DJAB CN(C)CCO[C@@H](c1cccc(Cl)c1)c1ccccc1Cl 347512 JBNXNHYDUPJLCJ-KRWDZBQOSA-N 324.251 4.661 0 40 DJAB CCN(CC)C1=Nc2ccccc2N(c2ccccc2)C(=S)C1 1582803 NLUOYPTZJQQODV-UHFFFAOYSA-N 323.465 4.928 0 40 DJAB Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)C(F)(F)F 3437779 SNTPVLHSCNZKBN-UHFFFAOYSA-N 315.294 4.955 0 40 DJAB CCc1ccccc1NC(=O)Cc1ccc(Cl)cc1Cl 3518871 OXINJOUQKOTWNJ-UHFFFAOYSA-N 308.208 4.737 0 40 DJAB O=C(c1cccs1)N1c2ccccc2CCc2ccccc21 4314848 QTAPJIVTMNOFSG-UHFFFAOYSA-N 305.402 4.825 0 40 DJAB Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(F)c2)cc1 5269764 RAAVWIWXLFGHGD-UHFFFAOYSA-N 319.379 4.981 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](C)Oc1cccc(Cl)c1 6125534 JNTOZMLHPLJYJN-ZDUSSCGKSA-N 317.816 4.617 0 40 DJAB CC(C)Cc1ccc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1 6762508 VREFZLVBMVNKQN-TUQDCPSNSA-N 307.437 4.776 0 40 DJAB CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)o1 8861683 FIHWQGZAJIHSKJ-UHFFFAOYSA-N 319.389 4.674 0 40 DJAB CCCCC1CCC(C(=O)Nc2nc3c(s2)CCCC3)CC1 11903344 YOJSXJNPTSQPMS-UHFFFAOYSA-N 320.502 4.957 0 40 DJAB O=C(Nc1ccc(Cl)cn1)Nc1cc(Cl)ccc1Cl 13320253 FLHSAIACGUZKOQ-UHFFFAOYSA-N 316.575 4.686 0 40 DJAB O=[N+]([O-])/C(=C/Sc1nc2ccccc2s1)c1ccccc1 15218339 VTYBITBBBQRACT-JLHYYAGUSA-N 314.391 4.664 0 40 DJAB Cc1oc(-c2ccccc2)nc1CN[C@@H](C)c1ccccc1F 40040805 WKSXSOVJXMAOIY-ZDUSSCGKSA-N 310.372 4.640 0 40 DJAB c1ccc([C@@H]2CCC[C@H]2Sc2nnc(C3CC3)s2)cc1 95460233 UMLUJJQMJNBEER-UONOGXRCSA-N 302.468 4.844 0 40 DJAB CC[Si](CC)(CC)c1c(F)cc(C)c(Br)c1F 219797589 VWLJOLSBQFJODG-UHFFFAOYSA-N 321.281 4.751 0 40 DJAB Cc1ccc(-c2nnc(N3CCCCCC3)c3ccccc23)cc1 38136 VBWIYMDGYOGPQH-UHFFFAOYSA-N 317.436 4.986 0 40 DJAB Cc1ccc(NC(=S)Nc2ccccc2)c2c1CC(C)(C)O2 4054393 SHTIBLKREJTFGZ-UHFFFAOYSA-N 312.438 4.517 0 40 DJAB Cc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1C 4331058 YDZYWIOCHPTWFM-UHFFFAOYSA-N 310.422 4.782 0 40 DJAB Cc1cc2c(c(=O)o1)[C@@H](c1ccccc1)Sc1ccccc1N2 4747371 JKFANDYQSPPRMJ-GOSISDBHSA-N 321.401 4.887 0 40 DJAB Cc1cccc(Nc2cc(C)nc(Nc3cccc(C)c3)n2)c1 5337811 HYYUHBXCADHKCH-UHFFFAOYSA-N 304.397 4.889 0 40 DJAB CC(C)(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1 7843025 IKIZLILHCDYXQF-UHFFFAOYSA-N 323.314 4.502 0 40 DJAB CC(C)CC[C@@H](C)NC(=S)Nc1ccc(F)c(Cl)c1 16238425 GQTSKHZAWVSQAZ-SNVBAGLBSA-N 302.846 4.590 0 40 DJAB Clc1cccc(CNCCc2c[nH]c3ccccc23)c1Cl 19984834 YCMFXIDKRCKJHH-UHFFFAOYSA-N 319.235 4.807 0 40 DJAB Cc1ccccc1[C@H](NC(=O)c1cccs1)c1ccccc1 20486069 VYNBPTMPJDSRAY-GOSISDBHSA-N 307.418 4.576 0 40 DJAB Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cc1F 30365457 BBYXRPJYZKFZCT-QGZVFWFLSA-N 317.791 4.765 0 40 DJAB O=C(c1ccc(Oc2ccccc2Cl)o1)N1CCCCCC1 96182541 IGLICYNMBIGVOD-UHFFFAOYSA-N 319.788 4.742 0 40 DJAB C[n+]1ccc2ccccc2c1S[C@H]1CC[C@@H]2C[C@H]3C[C@H]1[C@H]2C3 103959988 PDZMIZHYGWJDIZ-LENQJPSJSA-N 310.486 4.581 0 40 DJAB CC(=O)c1cc(C)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 113839330 VSVRJBRMQXCABA-UHFFFAOYSA-N 323.175 4.724 0 40 DJAB CCOc1ccc(NC(=O)CCc2cccc3ccccc23)cc1 222658544 MDYWRKQBSZBXMA-UHFFFAOYSA-N 319.404 4.810 0 40 DJAB CCSc1nnc(Cc2ccccc2)n1-c1ccc(C)c(C)c1 409088379 LIHDZGGWMCBZFA-UHFFFAOYSA-N 323.465 4.587 0 40 DJAB CC[C@@H](Sc1ccccc1)C(=O)Nc1cccc2ccncc12 531274202 FVFDWHZCUIMNCZ-GOSISDBHSA-N 322.433 4.744 0 40 DJAB CSc1ccccc1NC(=S)Nc1ccc(Cl)cc1 97952 BYUYNLRJHPAUGB-UHFFFAOYSA-N 308.859 4.871 0 40 DJAB Fc1ccc(Oc2nc3ccccc3nc2C(F)(F)F)cc1 1382037 RDWDCHUAQXDTJC-UHFFFAOYSA-N 308.234 4.580 0 40 DJAB O=C(/C=C/c1cccc2ccccc12)OCc1ccc(F)cc1 1790905 QJDNQPSWDQZXSQ-JLHYYAGUSA-N 306.336 4.736 0 40 DJAB Cc1ccc(O)c(C(=O)CCCCCCCCCCC(=O)O)c1 5744552 PAMIUGOLSOFDEK-UHFFFAOYSA-N 320.429 4.869 0 40 DJAB Cc1cc(C)cc(C(=O)Nc2ccccc2N2CCCCC2)c1 6123032 GKEOHLIXZAOMEB-UHFFFAOYSA-N 308.425 4.546 0 40 DJAB Cc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1C 6284702 AHHWLWBHHNJZBF-UHFFFAOYSA-N 308.208 4.540 0 40 DJAB Cc1c(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)oc2ccc(F)cc12 7780425 QGASLFWZBYARGC-BBRMVZONSA-N 315.388 4.675 0 40 DJAB CCc1ccc(NC(=O)Cc2nc(-c3ccccc3)cs2)cc1 7845887 YJKNHLQDPABWDN-UHFFFAOYSA-N 322.433 4.554 0 40 DJAB O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Cl)c1 14373325 KFEHLUFKCDWBDE-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Oc1ccc(F)cc1 14739503 GMBQJYDBWLLSGO-AWEZNQCLSA-N 315.388 4.664 0 40 DJAB Nc1ncnc2oc(-c3ccc(Cl)cc3)c(-c3ccccc3)c12 19894494 NVGRBXKRIUJQAT-UHFFFAOYSA-N 321.767 4.792 0 40 DJAB CC(C)Oc1cccc(NC(=O)[C@H](C)Sc2ccccc2)c1 20241933 CXQLUBWBHRRWQL-AWEZNQCLSA-N 315.438 4.593 0 40 DJAB CSc1ccccc1NC(=O)[C@@H](C)Sc1ccc(C)cc1 22705237 FOMSYKRXQZKOCT-CYBMUJFWSA-N 317.479 4.836 0 40 DJAB Cc1ccc([C@H]2CCCN2C(=O)Nc2cc(C)cc(C)c2)cc1 36620550 OSDSTZBDTAIMFO-LJQANCHMSA-N 308.425 4.981 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCCC2 39897731 KTALNCMMYWUFEZ-UHFFFAOYSA-N 319.326 4.837 0 40 DJAB O=C(Nc1cc(Cl)ccc1F)N1CC[C@@H]2CCCC[C@@H]2C1 40103861 CSVBZOFXYSFTTA-NWDGAFQWSA-N 310.800 4.523 0 40 DJAB Cc1c(C)n(-c2cc(N)cc(C(F)(F)F)c2)c2ccccc12 199762834 MGDXPBASVZRQPE-UHFFFAOYSA-N 304.315 4.848 0 40 DJAB CC(C)C[C@@H](NC(=O)c1cc2ccccc2o1)c1ccccc1 219947058 GGAKMFXWJSDBMW-QGZVFWFLSA-N 307.393 4.950 0 40 DJAB COC(=O)[C@@H](C(C)C)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223212452 SCELUHCKBLUJTM-BLLLJJGKSA-N 323.864 4.630 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2c(C)cccc2C(C)=CC1(C)C 223225685 DDPADKHZDFORCN-KRWDZBQOSA-N 315.457 4.729 0 40 DJAB Fc1ccc(Cl)c(OCc2cccc(Br)c2)c1 304113744 VEJVBRFFZCXRSW-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CSc1ccc2nc(C(F)(F)F)c(C(C)C)c(O)c2c1 685937997 GGRBDYWNVDCAJA-UHFFFAOYSA-N 301.333 4.805 0 40 DJAB Cc1nc(N2CCC(C)CC2)c2c3c(sc2n1)CCCCC3 351706 IIBCAQQOMNHSKC-UHFFFAOYSA-N 315.486 4.505 0 40 DJAB CCc1cccc(C)c1NC(=O)c1ccc(OCC(C)C)cc1 513700 HIQSITPVLFVNQY-UHFFFAOYSA-N 311.425 4.845 0 40 DJAB O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCCCC1 2740645 BDDBCGYGOUTLKD-SFHVURJKSA-N 311.450 4.533 0 40 DJAB CCCCOc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 3428192 OUBKHNMOKRLCBO-FQEVSTJZSA-N 323.436 4.673 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(Cl)c1Cl 3608525 BILCVLRXRNHMDV-OAHLLOKOSA-N 320.219 4.801 0 40 DJAB CCc1nc(NCc2ccccc2)c2oc3ccccc3c2n1 5215596 KKUCRDGDZSFOND-UHFFFAOYSA-N 303.365 4.551 0 40 DJAB CCc1cccc(C)c1NC(=O)CCCOc1ccc(C)cc1 5658505 DPEPKRKYDVYNIG-UHFFFAOYSA-N 311.425 4.664 0 40 DJAB Cc1ccc(NC(=O)c2csc(-c3ccsc3)n2)cc1C 7942455 PRDXXZUKSDKASC-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB Cc1ccc(-c2csc(NC(=O)CC3CCCC3)n2)s1 8267586 FXUDUJKPFOKCQN-UHFFFAOYSA-N 306.456 4.699 0 40 DJAB CCOc1ccc(Cl)cc1CNCc1ccccc1Cl 8324589 MFMGXYVYLYTAMW-UHFFFAOYSA-N 310.224 4.682 0 40 DJAB CCCCCC(=O)Nc1ccccc1S[C@H](CCC)C(=O)O 8732886 DCMVYOMATHQKDD-OAHLLOKOSA-N 323.458 4.551 0 40 DJAB O=C(Nc1ccc2ncsc2c1)c1cccc2ccccc12 10217294 BYONPCHMUUMBCY-UHFFFAOYSA-N 304.374 4.702 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)[C@@H](C)Oc1ccccc1Cl 13709744 YOUCHXLGHNLHBA-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1ccc(C)c(NC(=S)N[C@H](C)c2cc(C)ccc2C)c1 13931228 MTDYTEXNIXIBHZ-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB CC[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccc(C)cc1 14219852 DKADGNXTMPIBQB-INIZCTEOSA-N 305.780 4.669 0 40 DJAB Cc1cc(-c2csc(Nc3ccc(O)cc3)n2)ccc1F 28465465 OGKRBXAJVBHVKG-UHFFFAOYSA-N 300.358 4.707 0 40 DJAB Fc1ccc([C@@H]2CN(Cc3cccc4ccccc34)CCO2)cc1 29538073 QEWZACBKTFJVIR-NRFANRHFSA-N 321.395 4.552 0 40 DJAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 30861558 YRRTUZAKCBHONR-LJQANCHMSA-N 311.425 4.521 0 40 DJAB Cc1cc(Nc2ccc(C(=O)O)cc2)c2ccc(C)c(C)c2n1 78401575 VPVKVEASZCUJQX-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB Cc1ccc([C@@H](N[C@H](C)Cc2ccncc2)c2ccccc2)cc1 97032860 MWNSIEGCNOEALZ-GCJKJVERSA-N 316.448 4.700 0 40 DJAB Cc1ccc(SCCC(=O)NC(C)(C)CC(C)(C)C)cc1 223440492 IWIJHSQBROVKIC-UHFFFAOYSA-N 307.503 4.808 0 40 DJAB O=C(CCc1ccc(Cl)c(Cl)c1)N1CCc2ccccc21 225330842 WYTAPOBEIYOSSQ-UHFFFAOYSA-N 320.219 4.515 0 40 DJAB Cc1ccc(NC(=S)NC2(c3ccco3)CCCC2)cc1C 225843253 NTZGUOJDKSXHCO-UHFFFAOYSA-N 314.454 4.652 0 40 DJAB Cc1ccc([C@@H](O)c2ccc3c(c2)oc2ccccc23)cc1N 226297178 PZWGTRKWZNKPAO-HXUWFJFHSA-N 303.361 4.558 0 40 DJAB c1ccc(-c2nc3ccccc3nc2-c2nc3ccccc3[nH]2)cc1 539611 VJGDQQWXKNEXNN-UHFFFAOYSA-N 322.371 4.840 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1nccc2cccc(Cl)c12 1591908 CNPYOSIWMDNAMU-AWEZNQCLSA-N 319.880 4.811 0 40 DJAB COc1ccccc1CCC(=O)c1ccc(C(F)(F)F)cc1 2516474 NHOZJSVFUXFFHE-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB O=C(/C=C/c1cccs1)Nc1ccccc1Cc1ccccc1 2615902 JJTQCRHWKYSCKR-OUKQBFOZSA-N 319.429 4.991 0 40 DJAB CSc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 3345890 NAOGIUGINNMHCV-UHFFFAOYSA-N 311.328 4.680 0 40 DJAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3[C@@H]1CC(C)=C(C)C[C@@H]1C 4028868 NNRHSNHZPUZQPQ-JNAXZKDPSA-N 324.468 4.746 0 40 DJAB biogenic CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 4081602 RJKFOVLPORLFTN-AUYGFBLUSA-N 314.469 4.724 0 40 DJAB biogenic CCCCOc1ccc(-c2noc(C3CCCCC3)n2)cc1 4603461 JXJPZWPUJWRFLI-UHFFFAOYSA-N 300.402 4.963 0 40 DJAB O=C(Nc1ccccc1N1CCCC1)c1ccc2ccccc2c1 5025026 CGVSQDRPHOCWHN-UHFFFAOYSA-N 316.404 4.692 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@H](CC)Oc1ccccc1 5477434 KYVSEGCMZKMDOP-SFHVURJKSA-N 311.425 4.608 0 40 DJAB COc1ccc(C(C)(C)C)cc1NC(=O)/C=C/c1ccccc1 6515502 POSHNCQRFLKLRD-JLHYYAGUSA-N 309.409 4.645 0 40 DJAB Cc1ccc2c(CC(=O)Nc3ccc(F)cc3Cl)coc2c1 6654470 TYDAYCWRXXATTR-UHFFFAOYSA-N 317.747 4.715 0 40 DJAB COc1cccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1 11550307 VJLQCIDAESAYNK-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB CC[C@H](NC(=S)Nc1ccc(Cl)cc1)c1ccccc1 13931519 HNHVBLKLSRIOMJ-HNNXBMFYSA-N 304.846 4.778 0 40 DJAB CCCCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 17044835 KFGMJMIKMXPYHF-UHFFFAOYSA-N 324.837 4.568 0 40 DJAB CCCc1ccc([C@@H](NC(=O)/C=C/c2ccccn2)C(C)C)cc1 40119431 LHSSDPOFYRYPOB-ARKBFRDHSA-N 322.452 4.561 0 40 DJAB COc1ccc(NCc2cc(Cl)cc(Cl)c2OC)cc1 106955061 DAHHNXQJLVYKRR-UHFFFAOYSA-N 312.196 4.623 0 40 DJAB CC(C)[C@H]1CN2C(=N[C@H]1c1ccccc1)Sc1ccccc12 169382079 RPBRMANNSNGNFS-QAPCUYQASA-N 308.450 4.982 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)Cc2ccccc2Cl)cc1C 223504231 TWTMPEHAZKHYED-OAHLLOKOSA-N 315.844 4.685 0 40 DJAB CCc1nc2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2n1C 225896360 YISAUUIPVGTKCN-UHFFFAOYSA-N 321.424 4.511 0 40 DJAB CCCC[C@H](C(=O)O)N1c2cc(C)ccc2[C@H](C)CC1(C)C 260613208 DPBMGAGSUAANJM-GDBMZVCRSA-N 303.446 4.731 0 40 DJAB CCc1c(-c2ccccc2)[nH]c2ccc(C(F)(F)F)cc2c1=O 685938722 UEJSZXNYJMNPKU-UHFFFAOYSA-N 317.310 4.776 0 40 DJAB Cc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1N 1504250505 XAOBTXBNKZAQTJ-UHFFFAOYSA-N 303.230 4.667 0 40 DJAB CC(C)(CNC(=O)Nc1ccccc1Cl)c1ccsc1 1565520349 PKQIGVFNHBEGQR-UHFFFAOYSA-N 308.834 4.501 0 40 DJAB Cc1ccc(CSc2ncnc3sc4c(c23)CCC4)cc1 87305 NMMLPCJIFZNZRA-UHFFFAOYSA-N 312.463 4.781 0 40 DJAB Cc1ccc2nc3sc(C(=O)c4ccccc4)c(N)c3cc2c1 412396 YXPAYUSTNQNQJP-UHFFFAOYSA-N 318.401 4.571 0 40 DJAB Cc1nc(-c2cccc(NC(=O)c3ccccc3C)c2)cs1 520885 ADPBQHMAWVGBLE-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CCC(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 568256 IRYMXJIXEIOFQM-UHFFFAOYSA-N 316.813 4.965 0 40 DJAB FC(F)(F)c1nc2ccccc2n1Cc1cccc(Cl)c1 1384046 YNDXBUZRGPNYKL-UHFFFAOYSA-N 310.706 4.757 0 40 DJAB Cc1ccccc1NC(=O)CSc1ccc2ccccc2c1 3382555 PIKKWWIHITWDKO-UHFFFAOYSA-N 307.418 4.879 0 40 DJAB CC(C)c1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1 6919558 MUCYAWPXDFZJQC-UHFFFAOYSA-N 317.454 4.734 0 40 DJAB Fc1ccc(Oc2ncnc3sc4c(c23)CCC4)cc1Cl 8148511 ZGUSUVPFIRCITB-UHFFFAOYSA-N 320.776 4.765 0 40 DJAB CC(C)Oc1ccc([C@@H](N[C@@H]2CCOC(C)(C)C2)C(C)C)cc1 8990826 OSQKXYXKELABIZ-MJGOQNOKSA-N 319.489 4.718 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(C)cc1C 11637153 IIWXYKQDOJWBPD-IBGZPJMESA-N 311.425 4.716 0 40 DJAB Cc1ccc(NC(=O)c2ccc(Cl)cc2F)c2cccnc12 12735105 PDZFTVWSGPLUOR-UHFFFAOYSA-N 314.747 4.588 0 40 DJAB CN(Cc1ccccc1Cl)C(=O)/C=C/c1ccccc1Cl 12854858 ZLPLYRIZFFQDNZ-ZHACJKMWSA-N 320.219 4.665 0 40 DJAB Cc1nc2cc(NC(=O)/C=C/c3ccc([C@@H]4C[C@@H]4C)o3)ccc2o1 16261471 WMSXPJZAUSIKJM-IUHZURBISA-N 322.364 4.505 0 40 DJAB C[C@H](NC(=O)Nc1ccc(F)cc1)c1ccc2ccccc2c1 18172374 LDBNHWCSLNHPTC-ZDUSSCGKSA-N 308.356 4.862 0 40 DJAB COc1ccc([C@H](CC(C)C)NC(=O)c2ccc(C)cc2)cc1 20105078 MRHILFAENOXRLF-IBGZPJMESA-N 311.425 4.521 0 40 DJAB Cc1nc(C(C)(C)C)sc1[C@@H](C)NCCc1cccs1 37211924 FPIKDDSNVZOSOZ-LLVKDONJSA-N 308.516 4.704 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1cc(C)cc(C)c1 44945817 OEVJLLMTENMMKD-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)O)s1 82067637 RMCWDCQMBDKQOV-BENRWUELSA-N 321.401 4.790 0 40 DJAB CCC1(CC)C[C@H](NC(=O)Nc2ccccc2)c2ccccc2O1 225349837 AQGQJTGFNQISLS-KRWDZBQOSA-N 324.424 4.891 0 40 DJAB CC(C)(CNC(=O)Cc1cccc2ccccc12)c1ccsc1 1565519395 NYFMKKHGASMDGY-UHFFFAOYSA-N 323.461 4.538 0 40 DJAB CCc1ccc(CNc2ncc(-c3ccc(C)c(C)c3)n2C)cc1 4678746 FUUMHLQNGAZVFE-UHFFFAOYSA-N 319.452 4.878 0 40 DJAB CCCCOc1ccc(C(=O)Oc2cccc3cccnc23)cc1 4838624 LTWQDBPGEZJGQT-UHFFFAOYSA-N 321.376 4.633 0 40 DJAB O=C(Cc1cccs1)Nc1ccc2c(c1)-c1ccccc1C2 7285282 JAUOFRPVPMAYBU-UHFFFAOYSA-N 305.402 4.501 0 40 DJAB COc1ccc2oc(C)c(C(=O)Nc3ccc(C)cc3C)c2c1 11866479 RGJMCQBOBGDMFP-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB biogenic c1ccc(C(SC2=N[C@H]3CCCC[C@H]3N2)c2ccccc2)cc1 14196660 DFVGCXDKIAAVDE-HDICACEKSA-N 322.477 4.780 0 40 DJAB O=C(c1ccc(Cl)c(Cl)c1)c1c(F)cc(F)cc1F 36942193 STZDADHGTLDPJJ-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB Cc1cc2cc(NC(=O)/C=C/c3ccc([C@H]4C[C@H]4C)o3)ccc2[nH]1 40081336 SSHCAGAIFOHMOQ-UCUUKUPDSA-N 320.392 4.845 0 40 DJAB Fc1c(Cl)cccc1NC(=S)Nc1ccc2c(c1)CCC2 53516023 MAKIUEBSUZUFAV-UHFFFAOYSA-N 320.820 4.777 0 40 DJAB COc1cc(Nc2nc3ccc(Cl)cc3s2)cc(OC)c1 89065175 IYEPDVZSFGQEMS-UHFFFAOYSA-N 320.801 4.711 0 40 DJAB C[C@]12CC3CC(NC(=O)c4ccc(Cl)cc4)(C1)C[C@](C)(C3)C2 100980787 WBCPAPFJGGHACD-HSOIFAIESA-N 317.860 4.819 0 40 DJAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)[C@H]1C[C@@H]2CC[C@@H]1C2 101391434 AHWGQXNCUMTDOK-PRULPYPASA-N 312.240 4.548 0 40 DJAB O=C(CCc1ccc(Cl)c(Cl)c1)Nc1cccc(F)c1 225325354 DHXRANGCICWEIH-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB CCCC[C@](C)(OC)C(=O)Nc1ccc(O[C@@H](C)CC)c(C)c1 225620158 DMPRZVLOWWBOGD-KXBFYZLASA-N 321.461 4.706 0 40 DJAB CC(=O)c1cn(CCCOc2ccc(C)cc2)c2ccccc12 409205218 OTAVNZOIRNPXDJ-UHFFFAOYSA-N 307.393 4.621 0 40 DJAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc1 382092 XANFLFRSVSXJQC-UHFFFAOYSA-N 315.800 4.558 0 40 DJAB COc1ccc(-c2nc3ccc(C)cn3c2NC(C)(C)C)cc1 416282 NHPILPWDDHNQHX-UHFFFAOYSA-N 309.413 4.529 0 40 DJAB CCCCCCOC(=O)C[C@H](c1ccccc1)N1CCCCC1 1569384 WTQQCGXMPQXPMY-LJQANCHMSA-N 317.473 4.727 0 40 DJAB Fc1ccc(/C=C2\CCC[C@H]3C2=NN[C@@H]3c2ccc(F)cc2)cc1 4258560 MYPOZLOTBKKEHR-BDZHWRPJSA-N 324.374 4.849 0 40 DJAB C/C=C\C(=O)N1c2ccccc2C[C@H]1c1c(C)[nH]c2ccccc12 4982862 SQZKHGHFIOLGIP-UVLQEVCMSA-N 316.404 4.683 0 40 DJAB CCc1ccccc1NC(=O)c1ccc(COc2ccccc2)o1 5487286 NKKCPSUHGXBRPO-UHFFFAOYSA-N 321.376 4.673 0 40 DJAB Cc1ccc(CC(=O)Nc2cc(Cl)ccc2Cl)cc1C 6152097 YAWCJLSSDHJKBT-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c(C)c1 8492659 FAXICTFOQLVZKE-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CC(C)CC[C@]1(CC(=O)N2CCCCC2)CCO[C@H](C(C)C)C1 9048841 RHKIVGUDTGEVON-ICSRJNTNSA-N 323.521 4.647 0 40 DJAB Cc1ccc(CCCNC(=O)CCc2ccc(C(C)C)cc2)cc1 10110550 RYIGWFYJPOBXKR-UHFFFAOYSA-N 323.480 4.800 0 40 DJAB C[C@H](NCc1c[nH]nc1-c1cccs1)c1ccccc1Cl 12539028 RPBOCCZUSIOZOJ-NSHDSACASA-N 317.845 4.642 0 40 DJAB Cc1ccc(CN(C)C(=O)c2sc3ccccc3c2C)cc1 12979790 MCPLXCPNPQHQKG-UHFFFAOYSA-N 309.434 4.790 0 40 DJAB Cc1ccccc1[C@@H](C)NC(=S)Nc1cccc(Cl)c1 16241032 UQUOSNJYDMMTBF-GFCCVEGCSA-N 304.846 4.696 0 40 DJAB CCCc1nnc(-c2cc3ccccc3n2Cc2ccccc2)o1 17287304 NIDYIDTWNYYMKA-UHFFFAOYSA-N 317.392 4.692 0 40 DJAB O=C(Nc1ccccc1)c1cccnc1Nc1ccccc1Cl 22053681 CHHPPIGYCITYNH-UHFFFAOYSA-N 323.783 4.731 0 40 DJAB Clc1ccc(OCC[C@H]2CCCCN2)c(-c2ccccc2)c1 42771177 IUGYXXHIVISMFO-QGZVFWFLSA-N 315.844 4.918 0 40 DJAB c1cncc(-c2nnc(SCc3ccc4ccccc4c3)o2)c1 72261842 USXHJSKLLXIIMW-UHFFFAOYSA-N 319.389 4.577 0 40 DJAB CCC(=O)N[C@@H]1CCCCC[C@H]1c1ccccc1C(F)(F)F 95458903 KNUNPKHXOAALJS-DZGCQCFKSA-N 313.363 4.648 0 40 DJAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NCC1CCCCC1 223392390 NXZLJQLZGPYNQF-LBPRGKRZSA-N 311.878 4.517 0 40 DJAB Cc1ccc(SCCC(=O)NC2CCCCCCC2)cc1 408568935 VHJHSKZFJUTENO-UHFFFAOYSA-N 305.487 4.706 0 40 DJAB CC(C)(COc1ccccc1NCC(F)(F)F)C(F)(F)F 1083811805 QSJFVWRWUYYPTQ-UHFFFAOYSA-N 315.257 4.628 0 40 DJAB COc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)(C)C[C@@H]2C 1548338285 BGVMAPVMFQGGIZ-AWEZNQCLSA-N 309.409 4.628 0 40 DJAB C1=CC2(C=C1)OC21CCC2(C=C[C@@]3(C2)O[C@H]3C2CCCCC2)CC1 1765713 LBCZHMAMCHADHC-VKTDYJGGSA-N 324.464 4.858 0 40 DJAB COc1ccc([C@H](C(=O)c2ccccc2)c2ccccc2)cc1 2048054 OSTWOIBSEBPRSM-HXUWFJFHSA-N 302.373 4.710 0 40 DJAB in-vitro Cc1ccc(C(=O)c2ccccc2CN2CCCCC2)c(C)c1 2515509 LHXWQQOWFNYWTK-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCCCC1 2765471 LHFYTERSDRHPFB-UHFFFAOYSA-N 316.404 4.528 0 40 DJAB CCc1onc(C)c1C(=O)Nc1ccc(Oc2ccccc2)cc1 3451209 CENITCJJVPEMQI-UHFFFAOYSA-N 322.364 4.590 0 40 DJAB CCCCN(CCCC)C[C@@H](O)c1ccc(F)c2ccccc12 5973436 OEYJQIZVCYNDQQ-HXUWFJFHSA-N 317.448 4.915 0 40 DJAB O=C(Nc1nc2c(s1)CCC2)c1ccc(-c2ccccc2)cc1 6598208 JOEOMJFWKSPCFH-UHFFFAOYSA-N 320.417 4.551 0 40 DJAB COc1cccc(-c2nc(-c3cc(F)ccc3F)cs2)c1 6602755 JNWLSJMTJWWBKD-UHFFFAOYSA-N 303.333 4.764 0 40 DJAB C[C@@H]1c2cc(Cl)ccc2O[C@H]2c3ccc(Cl)cc3C(=O)N21 35324771 ZCXLIHVLCDZOOI-BCTVWOGZSA-N 320.175 4.601 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)N(C)Cc1ccsc1 40526085 CPMUTJNNZYEWBT-UHFFFAOYSA-N 302.443 4.844 0 40 DJAB CC(C)Sc1ccccc1C(=O)NCCSC1CCCC1 78492615 UTIFXSWDMJTDHK-UHFFFAOYSA-N 323.527 4.593 0 40 DJAB CC1(C)[C@H]2CC[C@H]1[C@@H]1[C@@H]2C(c2ccccc2)=NN1c1ccccc1 102448328 ZDLCCSXUCSBHBK-VNYTWHDVSA-N 316.448 4.962 0 40 DJAB O=C(CCc1ccccc1)c1ccc(Br)cc1Cl 164116924 SJYICAYXAYUXGW-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB O=C(CCc1cccc2ccccc12)Nc1ccc(F)c(F)c1 222668044 UOVCNMPQKALFIN-UHFFFAOYSA-N 311.331 4.689 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(OC3CCCC3)cc2)cc1C 225588042 QGKDLFWXTKMLJS-UHFFFAOYSA-N 309.409 4.877 0 40 DJAB Cc1ccc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1 567731 XRVQPFSZHJXXAZ-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Cc1cccc(C)c1C(=O)c1ccccc1CN1CCCCC1 2515511 CURHQLNSGHLEKH-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB CC(C)(C)C1=C[C@H](c2ccccc2)[C@@H]2CCCC[C@]23OCCN13 4769674 PKMKJGOXZVPWQD-LQWHRVPQSA-N 311.469 4.933 0 40 DJAB O=C(O)c1cc(/C=C/c2cccc(Cl)c2)nc2ccccc12 6430611 FIJSWMSWRZVXKJ-CMDGGOBGSA-N 309.752 4.757 0 40 DJAB CC1=C(C)[C@@H](c2c(C)n(C)c3ccccc23)N(C(C)(C)C)C1=O 9483526 NHNFIMGUYGWJHD-SFHVURJKSA-N 310.441 4.505 0 40 DJAB Cc1cccc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)c1 12584539 PHOKOYMKUUPIOP-FQEVSTJZSA-N 311.388 4.984 0 40 DJAB FC(F)(F)c1cccc([C@@H]2SCc3nc4ccccc4n32)c1 12942586 XTLVALLIRNCOGM-HNNXBMFYSA-N 320.339 4.849 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc(C)c(C)c2)c1 13931222 FCLOVACSVHRTIU-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(F)c1 15314042 LNWOZTIAEZEBRA-UHFFFAOYSA-N 319.379 4.905 0 40 DJAB Cc1ccc(NCc2nc(-c3ccccc3C)no2)c(Cl)c1 23003969 WLKLOMQUIKUYMS-UHFFFAOYSA-N 313.788 4.619 0 40 DJAB CC(C)c1ccc([C@H](O)c2cccc(Br)c2)cc1 40263867 KGLBHQWJTOTCQO-INIZCTEOSA-N 305.215 4.654 0 40 DJAB O=C(c1ccc(Cl)c(Cl)c1)c1cncc2ccccc12 45028919 VRWUZQYOZCSBJT-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB COc1ccc(CN(C)C2c3ccccc3-c3ccccc32)cc1 58163345 XTWWYLPZORXWTF-UHFFFAOYSA-N 315.416 4.897 0 40 DJAB Cc1cc(Cl)ccc1C(=O)c1c(F)c(F)c(F)c(F)c1F 95916441 XQADJCZZQNDWES-UHFFFAOYSA-N 320.644 4.575 0 40 DJAB COc1ccc(F)cc1C(=O)c1ccc(-c2ccccc2)cc1 95916940 PPOGONINEMIDJA-UHFFFAOYSA-N 306.336 4.732 0 40 DJAB CCOc1ccccc1CNc1ccc(C)c(-c2ncco2)c1 95971973 IFJJPDVYABKYPZ-UHFFFAOYSA-N 308.381 4.661 0 40 DJAB C[C@@H]1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1 100490410 NFNOXYZUWXRCNE-SECBINFHSA-N 300.452 4.732 0 40 DJAB CC(C)c1ccc(C[C@H](Sc2ccccc2)C(=O)O)cc1 225046736 JQHXXHBGXFZOMN-KRWDZBQOSA-N 300.423 4.598 0 40 DJAB Cc1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)cc1N 225171468 FJIYBXUOBRGHSA-UHFFFAOYSA-N 320.179 4.601 0 40 DJAB CC(C)Oc1ccc(NC(=S)NCCC2=CCCCC2)cc1 225355404 SIAUACLDHRYDCE-UHFFFAOYSA-N 318.486 4.651 0 40 DJAB Clc1nc(-n2ccnc2)c2ccccc2c1-c1ccccc1 1174 IDQGRVRLINQKBK-UHFFFAOYSA-N 305.768 4.741 0 40 DJAB in-man O=C(CSC1CCCCC1)c1ccc(Br)cc1 135837 ZNEBLXAHDQSLPX-UHFFFAOYSA-N 313.260 4.698 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1 579321 RGNVRWUGWMCECZ-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB CCCCN(CCCC)CCCNc1nccc2ccccc12 1676312 CFNSXLPOASGUCI-UHFFFAOYSA-N 313.489 4.939 0 40 DJAB Oc1ccc(Cl)cc1-c1cc(-c2ccccc2)[nH]c(=S)n1 1855319 KKEOTAJRTYTASO-UHFFFAOYSA-N 314.797 4.832 0 40 DJAB C[C@H]1CCc2c(sc3ncnc(Nc4ccc(F)cc4)c23)C1 2890622 MAPPYTVZAVHEJE-JTQLQIEISA-N 313.401 4.699 0 40 DJAB c1ccc(-c2cc3n(c2)CCc2cc4c(cc2-3)OCCCO4)cc1 5427520 MJNNLLYJUXYTMP-UHFFFAOYSA-N 317.388 4.540 0 40 DJAB Cc1nc(-c2ccccc2)c(C(=O)NC2CCCCCC2)s1 7955086 AHTXBYMQHAJBLK-UHFFFAOYSA-N 314.454 4.571 0 40 DJAB O=C(Nc1ccc(Cl)c2cccnc12)c1ccccc1Cl 12779176 WDFBWSLEJPGFDE-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(Cl)c1 26896940 TXRBLSCMPZAISR-UHFFFAOYSA-N 315.583 4.886 0 40 DJAB C[C@@H](CC[C@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C)CC(=O)O 31157788 FVXAJZRADGVLQM-SSGANFLRSA-N 322.489 4.649 0 40 DJAB biogenic,in-vitro Cc1cc(Cl)ccc1NC(=O)[C@@H](C)Oc1cccc(C)c1C 31664487 VUFNLNUXAUCNAY-CQSZACIVSA-N 317.816 4.671 0 40 DJAB COC(=O)c1cc(Nc2ccc(C(C)C)cc2)c2ccccc2n1 38486578 AVJSOHLIHNEYCM-UHFFFAOYSA-N 320.392 4.888 0 40 DJAB CCCc1ccc([C@H](NC(=O)/C=C/c2ccccn2)C(C)C)cc1 40119430 LHSSDPOFYRYPOB-QZMUEMGWSA-N 322.452 4.561 0 40 DJAB CC(C)(C)CC(C)(C)c1ccc(OC[C@@H]2CCCNC2)cc1 42782868 RSGRGUYJHWVQOK-MRXNPFEDSA-N 303.490 4.779 0 40 DJAB CC(C)c1csc(C(=O)OCc2cccc3ccccc23)n1 58015166 MBRQECOTRKFPBO-UHFFFAOYSA-N 311.406 4.777 0 40 DJAB COc1cccc(-c2nc(Cl)cc(-c3ccc(C)cc3)n2)c1 78401293 UXZATRVOVJZTHD-UHFFFAOYSA-N 310.784 4.781 0 40 DJAB Cc1ccc(-c2cc(C(F)F)nc(N3CCCCCC3)n2)cc1 215015 RGBWDFNPLGEXTC-UHFFFAOYSA-N 317.383 4.770 0 40 DJAB C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 4025807 LPIHDSBQLYQECR-MILMJNAHSA-N 316.485 4.938 0 40 DJAB biogenic CCc1ccc(NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1 13689144 GUHOGIDMWJUFDG-OAHLLOKOSA-N 319.404 4.808 0 40 DJAB Clc1ccc(CN2c3cc(Cl)ccc3N3CCC[C@H]32)cc1 14361537 BTWBHZFQCQJJBY-QGZVFWFLSA-N 319.235 4.940 0 40 DJAB C[C@H](Cc1c[nH]c2ccccc12)Nc1ccc2ccccc2n1 19857115 JROTXPVKVRQMGU-CQSZACIVSA-N 301.393 4.759 0 40 DJAB O=C(O)c1oc2ccccc2c1CSc1ccccc1F 20368752 AKHCCAYLTYUWNU-UHFFFAOYSA-N 302.326 4.562 0 40 DJAB in-vitro Cc1[nH]c2ccc(C(=O)N(Cc3ccccc3)C3CC3)cc2c1C 23874494 PXZIYUMCIGTAEB-UHFFFAOYSA-N 318.420 4.590 0 40 DJAB COc1ccc(-c2nc3ccccc3c(C)c2Cl)c(OC)c1 24513140 VNEAKUHAMVDKLV-UHFFFAOYSA-N 313.784 4.881 0 40 DJAB CCCCc1ccc(NC(=O)c2ccc(F)c(F)c2F)cc1 28210646 YUBXGFJFRJIDTJ-UHFFFAOYSA-N 307.315 4.699 0 40 DJAB Cc1ccc(C2(CNC(=O)c3ccccc3)CCCCC2)cc1 41154837 QWOWJJWUTONAPD-UHFFFAOYSA-N 307.437 4.627 0 40 DJAB CC(C)CNc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 72213280 PFFJHTDXPHGYJD-FQEVSTJZSA-N 323.484 4.877 0 40 DJAB CCCC[C@H](CC)CC(=O)Nc1ccccc1-c1nnc(C)o1 75140388 WHEINYFNTSACAW-AWEZNQCLSA-N 315.417 4.590 0 40 DJAB O=C(c1ccccc1)[C@@H](c1ccc(Cl)cc1)N1CCCCC1 95934892 VEEDEKCEFJFTCG-GOSISDBHSA-N 313.828 4.750 0 40 DJAB O=C(CCc1ccccc1F)Nc1ccc(Cl)c(Cl)c1 96656551 FRSDZBABENUEFR-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB COCc1cccc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1 223385125 VSOSQZHBOIHFAI-JLHYYAGUSA-N 323.436 4.782 0 40 DJAB COc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)c(C)c1 225933385 PADWNMZQCUJALS-UHFFFAOYSA-N 323.436 4.763 0 40 DJAB O=C(CSc1nc2cc(Cl)ccc2o1)c1ccc(F)cc1 119417 FHTKUALDHWXCGS-UHFFFAOYSA-N 321.760 4.595 0 40 DJAB CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(C)cc1 122272 FZWZFNMRHHOZJW-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB CCCOc1cccc(CN2CCCC[C@H]2c2cccnc2)c1 1833747 NRRHFCIUBUJLNZ-FQEVSTJZSA-N 310.441 4.598 0 40 DJAB biogenic Fc1cc(NC(=S)NC2CCCCCCC2)ccc1Cl 3255646 ZBMONMYSPFAJND-UHFFFAOYSA-N 314.857 4.878 0 40 DJAB Fc1ccc(CSc2nnc(NC3CCCCC3)s2)cc1 3318746 QMAQTEHYRJBGQN-UHFFFAOYSA-N 323.462 4.714 0 40 DJAB CCCC[C@@H](CC)CNC(=O)COc1cccc2ccccc12 4666512 HLVIAEMVEKODDH-MRXNPFEDSA-N 313.441 4.551 0 40 DJAB Cc1nc2ccc(NC(=O)CCCc3cccs3)cc2s1 5578211 TYFMIUOIZZAIBP-UHFFFAOYSA-N 316.451 4.628 0 40 DJAB O=c1cc(Oc2c(Cl)cccc2Cl)c2ccccc2o1 6243828 QBXIQWDGNFZQNX-UHFFFAOYSA-N 307.132 4.892 0 40 DJAB Cc1ccc(C)c(NC(=S)N[C@H](C)CCc2ccccc2)c1 7528374 CCSAXWOVUSATHB-MRXNPFEDSA-N 312.482 4.611 0 40 DJAB O=C(Nc1ccc(F)cc1)c1ccccc1OCc1ccccc1 7639043 RKERBSFZRZBRLX-UHFFFAOYSA-N 321.351 4.657 0 40 DJAB C[C@H](SC1CCCC1)C(=O)Nc1cccc(Cl)c1Cl 11445030 ANKMNXIRGLGNTB-VIFPVBQESA-N 318.269 4.996 0 40 DJAB C[C@@H](SC1CCCC1)C(=O)Nc1cccc(Cl)c1Cl 11445031 ANKMNXIRGLGNTB-SECBINFHSA-N 318.269 4.996 0 40 DJAB CC(C)Oc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1 14664060 SMCMMNWYTZJESH-UHFFFAOYSA-N 307.752 4.519 0 40 DJAB O=C(c1ccccc1)[C@@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@@H]21 17212136 POUGHTRFAOSGNI-RLFYNMQTSA-N 311.812 4.901 0 40 DJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1cccc2ccccc12 20107704 ZNRWTAHFYISFOU-HNNXBMFYSA-N 319.404 4.808 0 40 DJAB Cc1cccc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1C 20538355 SDOIVOUBYFDEIA-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB CCCc1ccc(C(=O)N(CCc2cccs2)C2CC2)cc1 75154788 XZAWTLJRRXFCGW-UHFFFAOYSA-N 313.466 4.548 0 40 DJAB O=C(CCc1ccccc1)c1ccc(Br)c(Cl)c1 164122767 XYBIJSAANFPLBL-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB Cc1ccc(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c(C)c1 223496423 JIJZCLOWLUWRDD-SFHVURJKSA-N 309.453 4.649 0 40 DJAB O=C(c1cc(Cl)cc(F)c1Cl)C(Cl)(Cl)Cl 308813309 TUEQKBHAKXUBPN-UHFFFAOYSA-N 310.366 4.685 0 40 DJAB CCN1C(=O)N(c2ccc(Cl)c(Cl)c2)C(C)=CC1(C)C 500752 SMXHXIFHRLGPDT-UHFFFAOYSA-N 313.228 4.938 0 40 DJAB CCCCOC(=O)[C@H](C)Oc1ccc(-c2ccc(C)cc2)cc1 1778836 GWDGVWLSZSXEIK-INIZCTEOSA-N 312.409 4.773 0 40 DJAB CC1=C[C@H](C)[N+](c2ccc(C)cc2)=C(O)N1c1ccc(C)cc1 1786746 AOHKPCTVWHSLAP-INIZCTEOSA-O 307.417 4.674 0 40 DJAB COC1=CC2=CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 3881392 WSIQEGIPGPEMTC-NIMBFUQJSA-N 300.442 4.659 0 40 DJAB biogenic,in-vitro CC(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1 4173478 UXUBZXKQXUGYCB-UHFFFAOYSA-N 314.193 4.510 0 40 DJAB O=C(Nc1cccnc1Cl)c1ccc(-c2ccccc2)cc1 5775727 ZYEWXEYFIGFEEL-UHFFFAOYSA-N 308.768 4.654 0 40 DJAB CCc1ccc(NC(=S)N[C@H](C)CCc2ccccc2)cc1 7528384 LFJCIBSFIVZJNV-OAHLLOKOSA-N 312.482 4.557 0 40 DJAB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)c1ccc(F)cc1 8279304 UGUQHXWPLPAQIS-SECBINFHSA-N 305.403 4.526 0 40 DJAB CC(C)(C)c1ccc(NC(=O)CCC(=O)c2cccs2)cc1 8288953 YQJMBKFIHDNONN-UHFFFAOYSA-N 315.438 4.647 0 40 DJAB Cc1ccc(NC(=O)[C@H]2Cc3ccc(C)cc3S2)c(Cl)c1 11328218 AEGFITBNDKUEIB-MRXNPFEDSA-N 317.841 4.612 0 40 DJAB Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1Cl 11916487 BYCJXMDNTFIONE-UHFFFAOYSA-N 318.785 4.617 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(Cl)cc1C 13847298 JKRKDSXWXIQWRW-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)C(C)(C)C 14257892 WSRQPVCOTAOQIV-UHFFFAOYSA-N 307.397 4.523 0 40 DJAB C[C@@H](CCc1ccccc1)NC(=O)Cc1ccc2ccccc2c1 14909868 LCCYWNXYZOXDBY-KRWDZBQOSA-N 317.432 4.520 0 40 DJAB Cc1ccc(-c2cc(C(=O)Oc3ccccc3Cl)no2)cc1 15669786 WGFZMXBFQBYLDA-UHFFFAOYSA-N 313.740 4.523 0 40 DJAB CCOc1ccccc1NC(=O)c1oc2cc(C)ccc2c1C 27794608 QUTJASZHZXNKCS-UHFFFAOYSA-N 309.365 4.701 0 40 DJAB CCn1c(C)c2c(C)nn3cc(-c4ccccc4)cc3c2c1C 33575632 NEBAYBWLUPPBBZ-UHFFFAOYSA-N 303.409 4.901 0 40 DJAB Cc1cc(C)c2c(CC(=O)N3c4ccccc4C[C@H]3C)coc2c1 39892680 UNLSWFYEMZCNSZ-OAHLLOKOSA-N 319.404 4.570 0 40 DJAB Cc1[nH]c2ccc(C(=O)N3CCC[C@H]3c3ccsc3)cc2c1C 40110555 UOTQSKITRXSTBM-SFHVURJKSA-N 324.449 4.824 0 40 DJAB Cc1cccc(CCC(=O)c2ccc(Br)c(F)c2)c1 43211976 QYOXJXBVLLAPQJ-UHFFFAOYSA-N 321.189 4.712 0 40 DJAB CCc1ccc2oc(-c3cccc(Br)c3)nc2c1 62562422 LLFKBPMVKKYJQV-UHFFFAOYSA-N 302.171 4.820 0 40 DJAB Cc1cc(Nc2cccc(C(=O)O)c2)c2c(C)ccc(C)c2n1 78401582 LPMDNRGGIJZUQI-UHFFFAOYSA-N 306.365 4.602 0 40 DJAB C[C@@H](c1ccc(C(F)(F)F)cc1)[S@@](=O)c1cccc(F)c1 97013256 KLQKMNQTEWPKRH-CWKPULSASA-N 316.319 4.713 0 40 DJAB Cc1ccccc1NC(=O)C1[C@H]2CCC[C@H]1C2c1ccccc1 100547399 HKAPEJUHOSORBY-BEEJXANESA-N 305.421 4.763 0 40 DJAB CCCC[C@@H](CC)C(=O)c1ccc(Br)c(OC)c1 575362372 XKLQRARNKAFJPB-LLVKDONJSA-N 313.235 4.857 0 40 DJAB CCOC(=O)c1ccc(Nc2cc(C)nc3c(C)cccc23)cc1 112392 PCCKGCCCQKCCFW-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB COc1cc2c(cc1OC)Sc1ccc(Cl)cc1C=C2 347334 PRZNEENHJWRJCM-UHFFFAOYSA-N 304.798 4.992 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1ccnc2cccc(Cl)c12 1873646 CHDBGFBFAXJWRC-AWEZNQCLSA-N 319.880 4.811 0 40 DJAB Cc1ccc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)cc1 2679682 IGJMBHZYWBZLQB-AQTBWJFISA-N 319.404 4.637 0 40 DJAB CCCCCC[C@@H](C)OC(=O)Nc1ccc(OC(=O)CC)cc1 3088868 KIQCQMMDIWHHET-CQSZACIVSA-N 321.417 4.909 0 40 DJAB Cc1ccc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2n1 3894101 VSOSCWGMAFLZMW-UHFFFAOYSA-N 320.436 4.698 0 40 DJAB C[C@@H]1CCc2nc(Nc3nc4c(F)cccc4s3)sc2C1 4137665 TUFJCCSQIBOOBM-MRVPVSSYSA-N 319.430 4.760 0 40 DJAB CCC(=O)Nc1ccc(-c2csc(-c3cccs3)n2)cc1 5156848 RNZKNRXKUKFCBA-UHFFFAOYSA-N 314.435 4.887 0 40 DJAB COc1ccc(NC(=S)Nc2cccc3ccccc23)cc1 5335344 GLFVANALMVOQHZ-UHFFFAOYSA-N 308.406 4.657 0 40 DJAB COc1ccc([C@@H](CCNCc2ccco2)CCC(C)C)cc1 5500528 KWYNQLDOWSHLAG-GOSISDBHSA-N 315.457 4.988 0 40 DJAB Cc1ccc2c(c1C)N[C@H](c1ccccc1C(=O)O)[C@H]1CC=C[C@H]21 6967087 DZZJDJHSANKVNI-AVYPCKFXSA-N 319.404 4.828 0 40 DJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1cc(Cl)ccc1C 8041723 VHFNBGNBLNMLLU-OAHLLOKOSA-N 321.779 4.584 0 40 DJAB C[C@H]1C[C@@H](C)CN(C(=O)CC(c2ccccc2)c2ccccc2)C1 18265253 ZSNVWJHVAMJMPI-HDICACEKSA-N 321.464 4.713 0 40 DJAB Cc1ccc(NC(=O)CSc2cccc3ccccc23)cc1 32692466 SEIBGDJPJAPNQA-UHFFFAOYSA-N 307.418 4.879 0 40 DJAB C[C@H](CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O)CC(=O)O 39738203 KHCCSRVJJDOANA-BUSATUKNSA-N 324.505 4.871 0 40 DJAB C[C@@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@@H]1c1cccs1 58160439 JEFSJEFTKOZECG-SUMWQHHRSA-N 324.449 4.638 0 40 DJAB CC(C)n1ccc2ccc(C(=O)Nc3cccc4[nH]ccc34)cc21 85879981 VGOKBFQWUACIPB-UHFFFAOYSA-N 317.392 4.956 0 40 DJAB biogenic Cc1cc(C)c(NC(=O)Cc2ccc(Cl)cc2F)c(C)c1 223756215 TYLKFZKEFICZOF-UHFFFAOYSA-N 305.780 4.586 0 40 DJAB O=C1CCCCCCCCCC[C@@H]1C(=O)Nc1ccccc1 481709 DYYACTDVIFENGZ-KRWDZBQOSA-N 301.430 4.725 0 40 DJAB CCc1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1 513624 VVAYRAHMXFKGGP-UHFFFAOYSA-N 311.425 4.564 0 40 DJAB CCCC[C@H]([C@@H](O)c1ccc(C(C)(C)C)cc1)N(CC)CC 1687277 BEMRDDNCDPEKBZ-MOPGFXCFSA-N 305.506 4.918 0 40 DJAB Cc1cc(C)nc(Nc2ccccc2Sc2ccccc2)n1 3210452 RFERBKUKRSVFBQ-UHFFFAOYSA-N 307.422 4.988 0 40 DJAB Cc1ccsc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3426908 CNIWRFVUDQMVKF-UHFFFAOYSA-N 319.735 4.981 0 40 DJAB Cc1ccc(CSCC(=O)Nc2cccc(Cl)c2)cc1 5560092 SWCWDGDMFOIHCA-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB COc1ccc(SCC(=O)Nc2ccc(C(C)C)cc2)cc1 6539883 JHZVWIXCOHSXHQ-UHFFFAOYSA-N 315.438 4.549 0 40 DJAB O=C(O)c1ccc(OCc2cccc3ccccc23)c(Cl)c1 7604034 IULAEQDESDAJPA-UHFFFAOYSA-N 312.752 4.770 0 40 DJAB O=C(CCc1ccsc1)Nc1cc(Cl)cc(Cl)c1 12698773 QVGRFUJNBYQXSF-UHFFFAOYSA-N 300.210 4.626 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)[C@H](C)Oc1ccccc1Cl 13709747 YOUCHXLGHNLHBA-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1 14258274 PSJJLXXRCDPACU-UHFFFAOYSA-N 318.214 4.572 0 40 DJAB CC(=O)c1cccc(Nc2cc(-c3ccc(C)cc3)nc(C)n2)c1 15859115 ITZUMYDADJBUBY-UHFFFAOYSA-N 317.392 4.707 0 40 DJAB CSc1cccc(NC(=S)Nc2cccc(C)c2C)c1 16212240 WKUIATFEOAAJMY-UHFFFAOYSA-N 302.468 4.834 0 40 DJAB COc1ccc(O[C@@H](C)CNc2cc(Cl)ccc2C)cc1 19738079 LWTAUIROXFVCDL-ZDUSSCGKSA-N 305.805 4.536 0 40 DJAB CCOC(=O)/C(CC)=C(\C)NN(c1ccccc1)c1ccccc1 20064343 DZHZULVFOAOUHV-KNTRCKAVSA-N 324.424 4.576 0 40 DJAB CC(C)c1ccc(CC(=O)Nc2ccc3scnc3c2)cc1 21000977 WNCSOQQULAIKAS-UHFFFAOYSA-N 310.422 4.601 0 40 DJAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NC1CCCCCCC1 22509779 OOHPTIWFSFKASO-IBGZPJMESA-N 317.473 4.690 0 40 DJAB Cc1ccc(CN(Cc2coc(-c3cccs3)n2)C2CC2)cc1 32804202 HZIJOXDHMPVTLY-UHFFFAOYSA-N 324.449 4.876 0 40 DJAB Cc1cccc(NC(=O)CCC(=O)c2ccc(C(C)C)cc2)c1 49920779 FTGVECKWZRBZJL-UHFFFAOYSA-N 309.409 4.720 0 40 DJAB CC(C)C[C@H](CSC(F)(F)F)NCc1ccc(F)cc1 95918336 IGOXGBCMMAPOQZ-CYBMUJFWSA-N 309.372 4.583 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(C)ccc1C 113951288 HERJMGCPRURWJJ-LJQANCHMSA-N 311.425 4.716 0 40 DJAB CCCn1c(C)c(CNCC)c2cc(O[C@@H](C)CC)ccc21 223764665 OAQOXIZBRPIIGW-AWEZNQCLSA-N 302.462 4.647 0 40 DJAB Cc1cc(-c2noc(-c3ccc(C(C)(C)C)cc3)n2)ccc1N 225173842 YYTVHBRCZCQWML-UHFFFAOYSA-N 307.397 4.592 0 40 DJAB c1cncc([C@H]2CCC[C@H](Nc3cccc4ncccc34)C2)c1 502464454 SAIFODOXEFCUFM-RDJZCZTQSA-N 303.409 4.768 0 40 DJAB Cc1cccc2sc(NC(=O)c3ccc(C(F)F)cc3)nc12 588016236 QVKFXGFJPGAQQR-UHFFFAOYSA-N 318.348 4.795 0 40 DJAB CC(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2s1 803541 XUKLXTPGURYBJW-UHFFFAOYSA-N 302.786 4.575 0 40 DJAB Cc1cc(-c2sccc2Cl)nc(-n2c(C)ccc2C)n1 4088729 JLTXJYSYIIVOJG-UHFFFAOYSA-N 303.818 4.574 0 40 DJAB CCN1CCC[C@H](N2c3ccccc3Sc3ccccc32)C1 4365567 IOIRMOPBZLQITN-HNNXBMFYSA-N 310.466 4.774 0 40 DJAB COc1ccc(CC(=O)Nc2ccc(-c3ccccc3)cc2)cc1 6270085 JIQFAKZBTXOAJL-UHFFFAOYSA-N 317.388 4.543 0 40 DJAB C[C@@H](O)c1ccc(-c2ccc(CNC3CCCCCC3)o2)cc1 7541189 KPOAHTSJLMCZDW-OAHLLOKOSA-N 313.441 4.812 0 40 DJAB CCCOc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1 7668899 QFNLDXCREFKTPH-UHFFFAOYSA-N 314.772 4.846 0 40 DJAB Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCCC1 12274738 LHQWQZOGPZHFLT-UHFFFAOYSA-N 317.816 4.971 0 40 DJAB COc1ccccc1Nc1ccc(NC(=O)c2ccccc2)cc1 12517100 STUDANBUPHHFHG-UHFFFAOYSA-N 318.376 4.691 0 40 DJAB Cc1cccnc1NC(=O)c1sc2cccc(C)c2c1Cl 12590040 FHRLUYVVOUQNIZ-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB Cc1ccc([C@H](NC(=O)Cc2cccs2)c2ccccc2)cc1 14577221 CELXINWARNPTJS-HXUWFJFHSA-N 321.445 4.505 0 40 DJAB CC(C)(C)c1csc(NC(=O)Nc2ccccc2Cl)n1 28226132 MSAPBXNHVAHJER-UHFFFAOYSA-N 309.822 4.738 0 40 DJAB Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)C1CCCC1 59312900 QAKRZHYRGMNLMR-UHFFFAOYSA-N 320.392 4.932 0 40 DJAB CC[C@@H](C)C(=O)c1ccc(Br)cc1C(F)(F)F 93187730 DWLPFDPWKZYQAC-SSDOTTSWSA-N 309.125 4.697 0 40 DJAB Cc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)oc2ccccc12 195559865 LMOJECWZJBKWAK-OWDMVUQNSA-N 311.425 4.686 0 40 DJAB CCO[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccccc1 5576105 TXMZOSPIGFCTAQ-MRXNPFEDSA-N 324.207 4.651 0 40 DJAB CN(C)C(=S)SC(=O)N(c1ccccc1)c1ccccc1 5674752 WREBNJLXQJYKOK-UHFFFAOYSA-N 316.451 4.524 0 40 DJAB Cc1ccc2oc(-c3cccc(NC(=O)C(C)(C)C)c3)nc2c1 14257933 OPJMMUWLPDHSBV-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB Fc1ccc(COc2cccc(CNC3CCCCC3)c2)cc1 16399565 PQIWCNMMYNFAET-UHFFFAOYSA-N 313.416 4.827 0 40 DJAB Cc1cc(NC(=O)Nc2ccccc2Cl)n(C2CCCC2)n1 28305833 ZOSLRDHZNPHJAG-UHFFFAOYSA-N 318.808 4.604 0 40 DJAB COCc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 29144097 ROZLUZWCHAEEKE-UHFFFAOYSA-N 317.388 4.752 0 40 DJAB Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1 30872895 XBKFSDCIHJUGRE-NRFANRHFSA-N 315.416 4.823 0 40 DJAB Cc1ccc2nc(-c3ccc(Br)cc3)oc2c1C 62562456 OPLQDEOADFNSBL-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB COc1ccc(-c2csc(Nc3ccccc3F)n2)cc1 67192476 YSJKWHSASCEVHN-UHFFFAOYSA-N 300.358 4.701 0 40 DJAB Cc1occc1-c1nnc(SCc2ccc(Cl)s2)o1 68895021 ZQBKFOVDHQWDBK-UHFFFAOYSA-N 312.803 4.645 0 40 DJAB CC(C)CN1CCCC[C@H]1c1cccnc1N1CCCCCC1 72216725 LMBNNZMVEKFEIJ-IBGZPJMESA-N 315.505 4.645 0 40 DJAB CC(C)(C)c1ccc(C(=O)NCc2ccc(F)cc2Cl)cc1 72331399 HHWDZMUGMOSPRW-UHFFFAOYSA-N 319.807 4.707 0 40 DJAB Clc1ccc(Br)cc1-c1nc2ccccc2o1 73639885 QULWVQVRIJTPNI-UHFFFAOYSA-N 308.562 4.911 0 40 DJAB CC(C)(C)[C@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCC1 79479122 JPRGEDFMRMGLKO-ZDUSSCGKSA-N 323.462 4.516 0 40 DJAB Cc1cc(C)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C 224897057 HBFDGSMJGJQYOY-UHFFFAOYSA-N 323.314 4.763 0 40 DJAB Cc1cc(-c2noc(-c3ccc(Cl)cc3Cl)n2)ccc1N 225173756 LQSLGWHLQOXZFK-UHFFFAOYSA-N 320.179 4.601 0 40 DJAB Fc1ccccc1NC(=S)NC1(c2cccs2)CCCC1 225851079 IIBICNWXMUJCHN-UHFFFAOYSA-N 320.458 4.643 0 40 DJAB COc1ccc2oc(C)c([C@@H](O)c3cc4ccccc4o3)c2c1 287003 UDNOIWWVCIBVEA-IBGZPJMESA-N 308.333 4.578 0 40 DJAB CCOc1ccc(C(=O)CCc2nc3ccccc3s2)cc1 1422503 QOOYUZAALYVDPM-UHFFFAOYSA-N 311.406 4.511 0 40 DJAB COC(=O)C(=C(c1ccccc1)c1ccccc1)c1ccccc1 1767874 KYJZZTYEOUENNW-UHFFFAOYSA-N 314.384 4.819 0 40 DJAB Cc1cc(NC(=O)Nc2cccc(Cl)c2)c2ccccc2n1 3136219 BWCYDFBYHRCCKX-UHFFFAOYSA-N 311.772 4.841 0 40 DJAB O=C(CCSc1ccccc1Cl)NC1CCCCCC1 3231100 CPLPBTFZBDTVRK-UHFFFAOYSA-N 311.878 4.661 0 40 DJAB Cc1ccc(C)c(-c2csc(NC(=O)Cc3ccccc3)n2)c1 3268317 JHJPJKGYRXJTOY-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB CCc1cccc(C)c1NC(=O)c1cccc(C(F)(F)F)c1 3548613 LTWWBEDEQBPMID-UHFFFAOYSA-N 307.315 4.829 0 40 DJAB O=C(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccccc1 4005882 GFWSZXULGGXLHW-UHFFFAOYSA-N 319.379 4.668 0 40 DJAB CC(=O)Nc1ccc(-c2csc(-c3ccccc3C)n2)cc1 8132928 KFOXQTLFSNSRFI-UHFFFAOYSA-N 308.406 4.744 0 40 DJAB CCCCN(CCCC)Cc1c(C)nc2ccc(F)cc2c1O 8717334 FXABBGBYASTRFO-UHFFFAOYSA-N 318.436 4.790 0 40 DJAB O=C(Nc1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21 16524722 VCQDSUNFIXCHBD-MRXNPFEDSA-N 300.789 4.539 0 40 DJAB CC[C@H](NC(=O)Nc1cccc(Cl)c1)c1ccc(OC)cc1 18173827 NFCYCURVGCXWIW-INIZCTEOSA-N 318.804 4.621 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1c(C)cccc1C 44885584 JBWNTOUZWPCXMJ-GOSISDBHSA-N 311.425 4.716 0 40 DJAB Cc1c(-c2csc(-c3cnccn3)n2)sc2ccccc12 58367157 YRRHFBCGRGJCFL-UHFFFAOYSA-N 309.419 4.790 0 40 DJAB CN(Cc1ccccc1)Cc1c(C2CCCC2)[nH]c2ncccc12 72393370 VDFCBXOEQCTDMI-UHFFFAOYSA-N 319.452 4.853 0 40 DJAB O=C(CCc1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 96621976 QKWVRECJVMBGES-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB CCOC(=O)C1=C(O)C(c2ccccc2)(c2ccccc2)CCC1 104254660 VOZSJUXPMDJUTB-UHFFFAOYSA-N 322.404 4.532 0 40 DJAB Cc1nc(-c2ccc(C(=O)Nc3ccccc3C)cc2)c(C)s1 408579034 CKSYNTKYISIEHO-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB CCCCOc1ccc(Cl)cc1C(=O)Nc1ccccc1F 408589265 ZTFFHIKRPWLQOK-UHFFFAOYSA-N 321.779 4.910 0 40 DJAB Cc1ccc2cccc(OC(=O)c3cccc4ccccc34)c2n1 281071 NJDUUWLAHOBXJO-UHFFFAOYSA-N 313.356 4.916 0 40 DJAB CC(C)COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1 568629 NUBULVPJNISZQR-UHFFFAOYSA-N 303.789 4.627 0 40 DJAB CCC(=N)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C 1577163 PGAKPLYJBQKVSR-KRWDZBQOSA-N 308.469 4.600 0 40 DJAB in-vitro Cc1ccccc1[C@H]1N[C@@H](c2ccccc2C)[C@@H](C)C(=O)[C@@H]1C 4289844 GZFSBHPTKSDFKX-SMOSDQRPSA-N 307.437 4.530 0 40 DJAB Cc1cc(C)c(NC(=O)c2ccccc2C(F)(F)F)c(C)c1 6151947 BBALIAFPIYLDRI-UHFFFAOYSA-N 307.315 4.883 0 40 DJAB Cc1ccc(-c2cc(C(=O)NC(C)(C)C)c3ccccc3n2)cc1 6277599 ROTWOJPOQABHCL-UHFFFAOYSA-N 318.420 4.739 0 40 DJAB COc1ccccc1NC(=O)Oc1c(C)cc(Cl)cc1C 6590324 ZBBUCNJDUCHTEN-UHFFFAOYSA-N 305.761 4.576 0 40 DJAB Cc1cccc2c1N(C(=O)c1oc3ccccc3c1C)CCC2 10971498 UMLIPYWDZDOGIB-UHFFFAOYSA-N 305.377 4.643 0 40 DJAB C[C@@H]1CCC[C@@]2(C=Cc3cc4c5c(c(=O)oc4cc3O2)CCC5)C1 11867371 VQJKAXZTEGCRCK-LRTDBIEQSA-N 322.404 4.636 0 40 DJAB CCc1ccccc1NC(=O)c1csc(-c2ccsc2)n1 13002505 LEBUVNGYEUGHAI-UHFFFAOYSA-N 314.435 4.686 0 40 DJAB Cc1noc(NC(=O)c2ccc(Cl)cc2)c1-c1ccccc1 20636202 HAYLYJGMWJGUAA-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB CC[C@H](NCc1ccc(NC(C)=O)cc1)c1ccc(Cl)cc1 30655897 NAESSBRKPRNZKC-SFHVURJKSA-N 316.832 4.539 0 40 DJAB Nc1nc(-c2ccc(Cl)cc2)cc(-c2cc3ccccc3o2)n1 96136983 MKQXFAMICICULF-UHFFFAOYSA-N 321.767 4.792 0 40 DJAB Cc1c(C)c2cc(-c3cc4ccccc4[nH]3)c(O)c(C)c2oc1=O 96343749 VFGAZFDEURRZNK-UHFFFAOYSA-N 319.360 4.572 0 40 DJAB CC/C=C(\C)C(=O)N1CCc2sccc2[C@@H]1c1ccccc1 98054965 PSGNXZNTRBPVTA-XPUDNMOSSA-N 311.450 4.579 0 40 DJAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C 223662985 OIKARPBXHRFSRK-FQEVSTJZSA-N 323.436 4.670 0 40 DJAB CCCOC(C)(C)C(=O)Nc1cc(C)c(O[C@@H](C)CC)c(C)c1 225728386 YYFXWFAFVURVJO-HNNXBMFYSA-N 321.461 4.624 0 40 DJAB O=C(NCCc1ccccc1)[C@H]1[C@H]2CC/C=C/CC/C=C\CC[C@H]21 257373041 FSDMXVOISCPCOM-FUSGFBPCSA-N 323.480 4.674 0 40 DJAB O=C(Nc1cccs1)N[C@@H](c1ccsc1)c1cccs1 390826159 DJTXXRIHWRHBFN-ZDUSSCGKSA-N 320.464 4.782 0 40 DJAB CC1(C)c2ccccc2N2CCC(O)=N[C@@]21/C=C/c1ccccc1 518601 XZGQPXNWENIERN-OSJHKOOESA-N 318.420 4.554 0 40 DJAB biogenic Cc1nc2cc(COC(=O)c3ccccc3Cl)ccc2s1 3236689 AWRJQQRBQIUSJJ-UHFFFAOYSA-N 317.797 4.615 0 40 DJAB CN(CC(=O)Nc1ccc(-c2ccccc2)cc1)C1CCCCC1 3417748 XGMXBPVTZFGGRJ-UHFFFAOYSA-N 322.452 4.557 0 40 DJAB OC1=N[C@H](c2ccccc2F)Nc2scc(-c3ccccc3)c21 6344804 PCVKXRFAAMUEER-INIZCTEOSA-N 324.380 4.983 0 40 DJAB O=C(Cc1ccccc1F)Nc1ccc(-c2ccccc2)cc1 6887292 FTFHANNZLVZKJC-UHFFFAOYSA-N 305.352 4.674 0 40 DJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccccc1C(C)C 8050782 KDVXDAUSTNOUIH-KRWDZBQOSA-N 315.388 4.745 0 40 DJAB c1ccc(-c2csc(-n3nccc3-c3ccccc3)n2)cc1 12960629 SACVJOXDXSXAJP-UHFFFAOYSA-N 303.390 4.663 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=S)Nc2ccc(C)c(C)c2)c1 13931223 FCLOVACSVHRTIU-INIZCTEOSA-N 312.482 4.968 0 40 DJAB Fc1ccc(COc2ccccc2CNCc2ccccc2)cc1 16480152 VDMVNFAIEVXICA-UHFFFAOYSA-N 321.395 4.695 0 40 DJAB COc1ccc(CCC(=O)Oc2cccc3ccccc23)cc1F 32845989 UOUQUJJBYOFSFK-UHFFFAOYSA-N 324.351 4.526 0 40 DJAB CCc1ccccc1NC(=O)[C@H](CC)Oc1ccc(C)c(C)c1 44900722 DQIDIINTUDMTGS-IBGZPJMESA-N 311.425 4.662 0 40 DJAB Cc1cccc2sc(-c3ccc(N)cc3Br)nc12 73639303 IXRAWAPPCPLZPP-UHFFFAOYSA-N 319.227 4.616 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)N[C@H](C)C(C)(C)C 95958727 RBJGIWVBFVKJSF-QWHCGFSZSA-N 302.418 4.570 0 40 DJAB CCCC[C@H](C(=O)O)N1c2ccc(F)cc2[C@@H](C)CC1(C)C 223224740 GGSNENHBSBMIQD-BLLLJJGKSA-N 307.409 4.561 0 40 DJAB CC[C@@H](NC(=O)Cc1cccc(Cl)c1)c1ccc(C)c(C)c1 223237480 DFNGGSMUCQSKBF-GOSISDBHSA-N 315.844 4.767 0 40 DJAB Cc1cccc(OC(=O)NC(=S)c2cccc3ccccc23)c1 408731756 MWEZRLMCCCIXNA-UHFFFAOYSA-N 321.401 4.612 0 40 DJAB CCC(C)(C)Nc1c(-c2ccccc2O)nc2c(C)cccn12 413685 DELZHLHTJYCMPF-UHFFFAOYSA-N 309.413 4.616 0 40 DJAB CC(C)(C)CC(C)(C)c1cccc(-n2nc3ccccc3n2)c1O 2227536 XHJICSBXDHMPNK-UHFFFAOYSA-N 323.440 4.840 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)NCCCCc2ccccc2)cc1 2764826 KPAJSRBYFRZTSR-DTQAZKPQSA-N 321.464 4.962 0 40 DJAB CCCCCc1c(-c2n[nH]c(C)c2CCCCC)n[nH]c1C 5479261 GJZOEDDIPMWTGP-UHFFFAOYSA-N 302.466 4.882 0 40 DJAB CCCc1nc2ccccc2n1Cc1c(F)cccc1Cl 5545693 JPXZKOPAAFJISR-UHFFFAOYSA-N 302.780 4.830 0 40 DJAB CC(C)Oc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 6392811 DHAVNEWIKLTRME-UHFFFAOYSA-N 323.314 4.745 0 40 DJAB Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1 7400172 XCJQKKALHSAKOJ-OAHLLOKOSA-N 311.425 4.699 0 40 DJAB CC[C@@H](C)NCc1cccc(OCc2ccccc2Cl)c1 8326018 OKMLDSCIWIVAKE-CQSZACIVSA-N 303.833 4.807 0 40 DJAB COc1ccc(Nc2ccccc2NC(=O)[C@H]2CC=CCC2)cc1 9945475 ROGXHDLKFRDBCC-HNNXBMFYSA-N 322.408 4.734 0 40 DJAB Fc1ccc(NC(=S)NC2CCCCCCC2)cc1Cl 13818528 MXAHHRGRYJDDEN-UHFFFAOYSA-N 314.857 4.878 0 40 DJAB c1ccc(CCC2CCN(c3ncnc4sccc34)CC2)cc1 15583546 GWTZIZCUJRZRGS-UHFFFAOYSA-N 323.465 4.541 0 40 DJAB COc1ccc(Nc2ccc(NC(=O)C[C@H]3C=CCC3)cc2)cc1 17593432 IUYOQBYWIZPNKF-HNNXBMFYSA-N 322.408 4.734 0 40 DJAB Cc1ccc(-c2nc(Cl)nn2-c2ccc(Cl)cc2)cc1 22125723 HWFGJWNCMGUTEQ-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB Cc1ccc(SCCC(=O)N[C@@H](C)c2ccc(C)cc2)cc1 30755598 RRIUNMDSKMZLTN-INIZCTEOSA-N 313.466 4.663 0 40 DJAB CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 34743340 JEQDUPLREMIUDB-BNDYYXHWSA-N 312.453 4.901 0 40 DJAB Cc1ccc(-c2onc(C)c2C(=O)Nc2ccccc2C)cc1 35671923 XVAHLLWMFSFSNY-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1c(C)cccc1C 44884325 UTBJZHFWGHNJQC-QGZVFWFLSA-N 311.425 4.716 0 40 DJAB O=C(Nc1ccc2ccccc2n1)[C@@H]1C[C@H]1c1ccccc1Cl 65505271 ZWHACGSIRIGRCM-LSDHHAIUSA-N 322.795 4.630 0 40 DJAB OCc1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1 216848697 MZVBLNVMBJMKBJ-UHFFFAOYSA-N 317.599 4.718 0 40 DJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCC1=CCCCC1 224458308 ZJQWGVDAOXMCLP-HXUWFJFHSA-N 323.436 4.614 0 40 DJAB CCSc1ccccc1NC(=O)c1ccc2c(c1)CCCC2 225630347 HJDHVTXBRQIANM-UHFFFAOYSA-N 311.450 4.930 0 40 DJAB Oc1ccc(-n2cccc2)cc1-c1nc2cc(Cl)ccc2o1 226281791 GEMMFHXXCIBPPP-UHFFFAOYSA-N 310.740 4.645 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(F)cc1 3325851 USKOICGQZVRWSF-UHFFFAOYSA-N 305.780 4.856 0 40 DJAB CCc1ccccc1NC(=O)Cc1coc2cc(C)c(C)cc12 5616313 MMWREPOGYALKAF-UHFFFAOYSA-N 307.393 4.793 0 40 DJAB CCCCCCOc1ccc(C(=O)Nc2ccccc2O)cc1 9592164 JHBMBOCPKQMPOW-UHFFFAOYSA-N 313.397 4.604 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1c(C)cc(C)cc1C 12137663 SHRCMSICQOLNPQ-GOSISDBHSA-N 311.425 4.716 0 40 DJAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccsc1 12781816 WKVRQTGROORAEO-UHFFFAOYSA-N 319.389 4.544 0 40 DJAB CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1C 13582301 SLHSGGHEGRUCTD-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB S=C(Nc1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21 13823304 JDQPTVNKAPBYDJ-MRXNPFEDSA-N 316.857 4.704 0 40 DJAB O=C(Nc1nc2ccc3ccccc3c2s1)c1cccs1 18044780 PGTPHQRORMBIGV-UHFFFAOYSA-N 310.403 4.763 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)CSCc1ccccc1F 24064882 SUHAEXUGPKSOKJ-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB CCOc1ccc(C(=O)Nc2ccccc2SC(F)F)cc1 27385355 SSDNAVBXCNEVTN-UHFFFAOYSA-N 323.364 4.652 0 40 DJAB Cc1cccnc1NC(=O)c1oc2c(ccc3ccccc32)c1C 27649848 HKJVCHTWIVSDHI-UHFFFAOYSA-N 316.360 4.850 0 40 DJAB CCCSc1ccc(-c2c(C=O)cnn2-c2ccccc2)cc1 27825190 NTDKZJAMUAHBLI-UHFFFAOYSA-N 322.433 4.854 0 40 DJAB CC(C)c1ccc2oc(-c3ccc4nc(N)sc4c3)nc2c1 40542401 ZVCOAVUPGXEKFO-UHFFFAOYSA-N 309.394 4.810 0 40 DJAB Cc1ccc2nc(Cl)c(-c3noc(-c4ccccc4)n3)cc2c1 89261613 IBBDWWWDBUJXJY-UHFFFAOYSA-N 321.767 4.914 0 40 DJAB Cc1ccc(C(=O)c2cc(Cl)ccc2C)cc1Br 95916576 XXOFFKOJOKGUNJ-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB CCSc1ccccc1NC(=O)c1ccc(OC)c(Cl)c1 224017379 UMOAZNRHUJMRBX-UHFFFAOYSA-N 321.829 4.713 0 40 DJAB Cc1cc(C)c(C(=O)Nc2ccccc2Br)cc1C 225639342 XVDSBESFAQFOEV-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Cc1c(-c2cccc(Br)c2)c(=O)oc2ccccc12 57808 KZSSDNUKQDGMEZ-UHFFFAOYSA-N 315.166 4.531 0 40 DJAB biogenic CC(C)c1ccc(C(=O)Nc2nc3ccc(F)cc3s2)cc1 1262694 PEBOQRXDNJHMJW-UHFFFAOYSA-N 314.385 4.811 0 40 DJAB Cc1cc(C(=O)Nc2cccc(-c3csc(C)n3)c2)c(C)o1 8039785 BEOBGLUEWNZZEF-UHFFFAOYSA-N 312.394 4.581 0 40 DJAB CC(C)c1ccc(CCC(=O)Nc2ccc(F)c(F)c2)cc1 10313942 AMPANVRKOZCARG-UHFFFAOYSA-N 303.352 4.660 0 40 DJAB CC(C)c1ccc(CSc2nnc(NC3CC3)s2)cc1 12908771 WSDYPNKHPPQWOG-UHFFFAOYSA-N 305.472 4.528 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Oc2ccc3ccccc3c2)c1 13689025 CBZOOTDICYHCRP-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB c1cnc2c(SC[C@@H]3CCCN4CCCC[C@@H]34)cccc2c1 14983436 AGHBXQNGLDCAHT-IRXDYDNUSA-N 312.482 4.591 0 40 DJAB biogenic Cc1c(-c2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)n1O 16264957 MCEAFQVUHPUYBI-UHFFFAOYSA-N 318.298 4.782 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1cc2cccc(OC)c2o1 19887873 QKTXSSVDKZWPGE-UHFFFAOYSA-N 323.392 4.819 0 40 DJAB Cc1sc(NC(=O)C[C@@H]2C=CCC2)nc1-c1ccc(F)cc1 29146279 SRKWZWQHITVUAL-GFCCVEGCSA-N 316.401 4.552 0 40 DJAB Cc1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n2C 35165553 UVSZHTGQOBNQHE-UHFFFAOYSA-N 302.830 4.827 0 40 DJAB O=C(Nc1ccc(SC(F)(F)F)cc1)c1ccc(F)cc1 37974730 GSGJYWGNDPSVJG-UHFFFAOYSA-N 315.291 4.690 0 40 DJAB COc1ccc(C)c(NC(=O)Nc2ccc(C)c(Cl)c2)c1 44845121 PIPVYQPYTIXBPL-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB Cc1cc(C(=O)N[C@@H](C)c2ccccc2Cl)c(C)n1C(C)C 69118706 SKNIOUKXKZDQIT-ZDUSSCGKSA-N 318.848 4.830 0 40 DJAB Fc1cccc(Cl)c1COc1cccc(Br)c1 70236545 NEHHROLNEKXCES-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(Cl)cc1NC(=S)Nc1cccc(F)c1C 71760541 OAFKNDOZAPIJRW-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCCC(=O)Nc1cccc(-c2nc3cc(OC)ccc3o2)c1C 72260294 XDTTXKQINUUDLN-UHFFFAOYSA-N 324.380 4.550 0 40 DJAB O=C(c1ccc(Oc2ccccc2)cc1)C(F)(F)C(F)(F)F 95917344 ZRAOFRWZOGXSLS-UHFFFAOYSA-N 316.225 4.859 0 40 DJAB FC(F)Oc1ccccc1CSc1ncnc2ccsc12 97024216 BSAMOOZEGMAMMS-UHFFFAOYSA-N 324.377 4.585 0 40 DJAB CC[C@H](NC(=O)Cc1ccc(C)c(C)c1)c1ccc(C)cc1C 218810176 AQBNUVZKEABAEH-FQEVSTJZSA-N 309.453 4.730 0 40 DJAB Cc1cccc(C[C@H](Oc2ccccc2C(C)C)C(=O)O)c1C 225023036 RPFUVAHTQWGFNM-IBGZPJMESA-N 312.409 4.502 0 40 DJAB Cc1nc(SCc2ccc(Cl)cc2)nc2ccccc12 69394 JSHBWRNKYXHTMV-UHFFFAOYSA-N 300.814 4.884 0 40 DJAB Cc1c([C@@H]2[C@@H](CCN)C2(C)C)c2ccc3ccccc3c2n1C 2450745 QURQMAIZWUYVAP-MJGOQNOKSA-N 306.453 4.728 0 40 DJAB S=c1nc(NCCc2ccc(Cl)cc2)c2ccccc2[nH]1 2970309 VBXCPFCCRDMTTR-UHFFFAOYSA-N 315.829 4.600 0 40 DJAB C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccc2c(c1)OCO2 4000208 DIXVUMFALGTULE-FNORWQNLSA-N 314.344 4.615 0 40 DJAB biogenic Cc1nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2s1 7738009 KZDTTYXPBUOFNG-UHFFFAOYSA-N 319.336 4.527 0 40 DJAB CC1CCC(N(C)c2nc(C(F)(F)F)nc3ccccc23)CC1 7989458 OZFVRHHUDLGLFZ-UHFFFAOYSA-N 323.362 4.664 0 40 DJAB CCCCCC(=O)NCc1ccc(-c2nc3ccccc3o2)cc1 9141099 JJUSMSOXYPQBOM-UHFFFAOYSA-N 322.408 4.691 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccsc2)n1 12783108 ZPJUESFBRIEFDL-UHFFFAOYSA-N 320.826 4.777 0 40 DJAB C[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ccc(Cl)cc1 12972244 ZDDSEDKPQMKIDH-AWEZNQCLSA-N 323.823 4.913 0 40 DJAB CCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C 13582321 CQUMWHUMPWEPMI-UHFFFAOYSA-N 323.314 4.665 0 40 DJAB O=C(Nc1cccc2c1CCCC2)c1ccc(C(F)(F)F)cc1 19074399 LQDLVPITMXVHLF-UHFFFAOYSA-N 319.326 4.837 0 40 DJAB CC[C@@H](NC(=O)Nc1ccccc1OC)c1ccc(C)cc1C 20536337 AIXOQVWAUOQRAN-MRXNPFEDSA-N 312.413 4.585 0 40 DJAB CCOc1ccc(Oc2ccccc2NC(=O)c2ccoc2)cc1 21836447 UHDRGBQDSHVDKW-UHFFFAOYSA-N 323.348 4.723 0 40 DJAB CC[C@H](C)NCC[C@H](c1ccccc1)c1ccc(C)c(C)c1O 51330937 DHGAGDUMVANCKL-QFBILLFUSA-N 311.469 4.919 0 40 DJAB Cc1cc(NC(=S)Nc2cccc(F)c2C)ccc1Cl 71326050 NFQMUBNLPCWVCP-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CC(C)NC(=S)Nc1ccc(CSc2ccccc2)cc1 225270192 OAEHFXDESDDKFI-UHFFFAOYSA-N 316.495 4.674 0 40 DJAB Cc1ccc(Cl)cc1Nc1ccc(N)cc1C(=O)OC(C)C 225473567 RMYMZQCZANLXKJ-UHFFFAOYSA-N 318.804 4.539 0 40 DJAB CCCOC1(C(=O)Nc2ccc(O[C@H](C)CC)cc2)CCCC1 225654255 MTKAWKFPKHJQQO-OAHLLOKOSA-N 319.445 4.542 0 40 DJAB Cc1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 1434577 JFVIYUBXQOGCDS-UHFFFAOYSA-N 301.389 4.766 0 40 DJAB Cc1ccc2sc(NC(=O)c3ccccc3Cl)nc2c1C 6478575 AEAHLNLVGCNGTA-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2c(Cl)cccc2Cl)c1 9691754 MDMSFNDFWVYXMU-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCCN(Cc1ccc(C)cc1)C(=O)Nc1ccc(F)cc1F 10412849 DDRACUZLRGAPHE-UHFFFAOYSA-N 318.367 4.717 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)cc2)cc1 13816070 VSLZJIMWZRLUAG-GFCCVEGCSA-N 304.846 4.696 0 40 DJAB C[C@@H]1CCC[C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H]1C 16608810 STKKLZZFDMZOKM-RULNRJAQSA-N 315.244 4.940 0 40 DJAB O=C(c1ccc(-c2ccccc2)cc1)N(Cc1ccco1)C1CC1 29009930 MHHGWFOFEOXLBP-UHFFFAOYSA-N 317.388 4.751 0 40 DJAB Cc1ccn2c(Nc3ccccc3)c(-c3ccc(O)cc3)nc2c1 35615720 AKROWHHGTXUIOX-UHFFFAOYSA-N 315.376 4.759 0 40 DJAB CCc1cccc(C)c1NC(=O)NCc1ccccc1Cl 43156702 KFXYSOGJJZQGLU-UHFFFAOYSA-N 302.805 4.533 0 40 DJAB Cc1cccc(C[S@@](=O)Cc2csc(C3CCCC3)n2)c1 69818133 UENZHTPRAQIETM-NRFANRHFSA-N 319.495 4.558 0 40 DJAB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cccc3ccccc13)CC2=O 100749449 OVUQUEYHRHUGJL-SFTDATJTSA-N 321.420 4.564 0 40 DJAB O=C(O)CCc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 216925131 OQMNIBNITSLDEV-UHFFFAOYSA-N 319.571 4.924 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)CCc2ccccc2Cl)c1 220014519 MJVYZHMBBJNYEZ-HNNXBMFYSA-N 315.844 4.767 0 40 DJAB C[C@@H](Sc1ccccc1)C(=O)NCc1cccc2ccccc12 222827798 MNXQNAXYPXZOOJ-OAHLLOKOSA-N 321.445 4.637 0 40 DJAB O=C(CCc1ccccc1Cl)NCc1cccc2ccccc12 222881350 DJJDJJOASLZYJR-UHFFFAOYSA-N 323.823 4.742 0 40 DJAB CCc1sc(=N)n(CC)c1-c1ccc(Cl)c(Cl)c1 408576553 WXJVVRZZAIOICI-UHFFFAOYSA-N 301.242 4.585 0 40 DJAB CCCOc1ccc(C(=S)NCc2ccc(CC)cc2)cc1 408578836 ZOGIEUZIWBENQW-UHFFFAOYSA-N 313.466 4.503 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c(C)c1 408681470 WOGRFRSXZTXQIX-GFCCVEGCSA-N 321.779 4.502 0 40 DJAB O=C(Oc1ccc(C2CCC2)cc1)c1cc2ccncc2s1 1536414821 ZEOPYZYCEQDMGM-UHFFFAOYSA-N 309.390 4.783 0 40 DJAB CN(C)C[C@@H]1C[C@@H]1C1(C)c2ccccc2Sc2ccccc21 1567576 TYOMLDKWRBZLBY-YOEHRIQHSA-N 309.478 4.655 0 40 DJAB CC1=C(C(=O)O)CC[C@]2(C)c3ccc(C(C)C)c(O)c3CC[C@@H]12 1856361 FBHMVUCYIROVOC-JXFKEZNVSA-N 314.425 4.531 0 40 DJAB biogenic O=C(Cc1cccs1)Nc1nc2c(ccc3ccccc32)s1 2645350 GUAHYFKDIIHKAG-UHFFFAOYSA-N 324.430 4.692 0 40 DJAB aggregator Cc1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 2741468 SSELRKLORIZJEC-NSHDSACASA-N 324.207 4.708 0 40 DJAB Cc1cc(C)c(NC(=O)COc2cccc(Cl)c2)c(Cl)c1 3515954 UZMKEBPIUAOHRT-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CCCCc1c(C)nc2c(Cl)cccc2c1SCC(=O)O 6138465 BTYTVSLGBTYTQA-UHFFFAOYSA-N 323.845 4.716 0 40 DJAB FC(F)(F)c1cc(-c2ccccc2)nc2c3ccccc3nn12 6585743 GFLGIJPHHGQLLW-UHFFFAOYSA-N 313.282 4.568 0 40 DJAB COc1ccc(C(C)(C)C)cc1NC(=O)/C=C/c1cccs1 8132827 IJKIOGRBLHWHOU-CSKARUKUSA-N 315.438 4.706 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C)c1 8478429 SLTQKXVMKUNOPP-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Cc1ccccc1[C@H](C)NC(=O)N[C@@H](C)c1cc2ccccc2o1 10279653 RZWJQWONLXNPSB-GJZGRUSLSA-N 322.408 4.863 0 40 DJAB CCN(C(=O)c1ccc(C)c(-n2cccc2)c1)c1ccccc1C 32753822 PYHFANMDTRLTKZ-UHFFFAOYSA-N 318.420 4.761 0 40 DJAB Cc1cccc(CSCC(=O)c2c(C)[nH]c3ccccc23)c1 58016214 AREWJHUZKDGIGP-UHFFFAOYSA-N 309.434 4.901 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1cccc2c1CCCC2 71761126 XPGXAHQXGMGZEE-UHFFFAOYSA-N 314.429 4.822 0 40 DJAB CCCCn1nc(C)c(CNC[C@H](C)c2ccccc2)c1Cl 71839157 DOTNOCQDZXTLCN-AWEZNQCLSA-N 319.880 4.538 0 40 DJAB Cc1ccc2nc(-c3ccc(Br)cc3F)oc2c1 73638220 BAGPRUTWFKJADV-UHFFFAOYSA-N 306.134 4.705 0 40 DJAB O=C(c1ccc(F)cc1Cl)c1ccccc1OC(F)(F)F 95917419 ZTSBYTCMZTWRJB-UHFFFAOYSA-N 318.653 4.609 0 40 DJAB COC(=O)c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 216795545 IRAGFQNTRSOFAK-UHFFFAOYSA-N 322.147 4.588 0 40 DJAB c1ccc2[nH]c(CCCCCCc3nc4ccccc4[nH]3)nc2c1 2025620 KVDIHIFDFVNDIR-UHFFFAOYSA-N 318.424 4.785 0 40 DJAB Cc1ccc(-c2nc3cnccn3c2Nc2c(C)cccc2C)o1 3896529 FOMQNMCGCQZNSS-UHFFFAOYSA-N 318.380 4.658 0 40 DJAB Cc1ccc(C(=O)Nc2nc3c(C)c(Cl)ccc3s2)cc1 4330751 JRQPYYVUIWFCCH-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB Cc1cccc(CNc2ncc(-c3ccc(C)c(C)c3)n2C)c1 4678779 ASOGJYLGTXHQRD-UHFFFAOYSA-N 305.425 4.624 0 40 DJAB CSCc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 7406805 FJTPHJSLZGBHLT-UHFFFAOYSA-N 305.830 4.764 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1cccc2ncccc12 8744636 VLJJGVCYRRLBKB-UHFFFAOYSA-N 304.393 4.612 0 40 DJAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)[C@@H]1CC=CCC1 9592812 ZDRYSHPVHCZRKV-GZKZCVOOSA-N 304.393 4.547 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccccc2C(F)(F)F)cc1 10333582 HXZDNUFZBBETAU-UHFFFAOYSA-N 307.315 4.585 0 40 DJAB Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(Cl)cc1C)C2 11327544 XHMVWWCQDAMYEY-MRXNPFEDSA-N 317.841 4.612 0 40 DJAB O=C(CCC1CCCCC1)Nc1nc2c(s1)CCCCC2 12363366 MKJYOSQWAHZTJT-UHFFFAOYSA-N 306.475 4.711 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)c1c(F)cc(F)cc1F 36942183 ILOOXAGZVJSUFA-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB CCc1ccc2oc(Nc3nc4c(C)cc(N)cc4s3)nc2c1 57352669 YRIDFNQFDJKZEZ-UHFFFAOYSA-N 324.409 4.634 0 40 DJAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)C(=O)c1ccccc1 103212832 ZOYYIVKKDFCYRI-JOCBIADPSA-N 316.441 4.509 0 40 DJAB Cc1cc(C(=O)CCc2ccccc2)ccc1Br 164115112 VMOAWCAYBKBUDF-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB COc1ccccc1-c1ccc([C@H](C)NC[C@@H](C)SC)cc1 537948505 PSCKGSSKVGMVDU-CABCVRRESA-N 315.482 4.764 0 40 DJAB Cc1nc(Nc2ccc(F)cc2)c2c3c(sc2n1)CCCC3 215513 LQBSASSHZUXDPM-UHFFFAOYSA-N 313.401 4.761 0 40 DJAB CC(C)(C)c1cc(OC(=O)c2ccc(Cl)cc2)ccc1O 363909 AOULTJJLXQPPJM-UHFFFAOYSA-N 304.773 4.562 0 40 DJAB CCCn1c(-c2ccc(Cl)cc2)nc2nc3ccccc3nc21 543878 LWNTVQOPCPPOKJ-UHFFFAOYSA-N 322.799 4.710 0 40 DJAB CC(C)(C)c1ccc(OCc2ccc(-c3nnco3)cc2)cc1 3256280 MOIGDYLIZCWVMW-UHFFFAOYSA-N 308.381 4.613 0 40 DJAB Cc1cc(C(=O)Nc2ccc(Cl)cc2C)c2ccccc2n1 3554044 VTNGJFSAOXWZHK-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB Cn1c(-c2cccc(Cl)c2)cn2cc(-c3ccccc3)nc12 4678310 LKCVNOBDNNSWDR-UHFFFAOYSA-N 307.784 4.660 0 40 DJAB CC[C@]1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21 5561974 AYAMGMSPAYITIF-YOEHRIQHSA-N 316.788 4.603 0 40 DJAB CCCCc1ccc(-n2c(S)nnc2-c2ccc(C)cc2)cc1 6146662 TWRXEBAVSNHNNW-UHFFFAOYSA-N 323.465 4.874 0 40 DJAB CCN(C(=O)CSc1ccc2ccccc2c1)c1ccccc1 6950712 DABIKBNFCUBDJF-UHFFFAOYSA-N 321.445 4.985 0 40 DJAB Cc1cc(C)c2c(c1)N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@H]21 6962667 PMPWNXTZBCOVFP-MDOVXXIYSA-N 319.404 4.828 0 40 DJAB CCOc1ccc2ccccc2c1C(=O)N[C@H](C)c1ccccc1 8382753 MQSKCJABAFUVNR-OAHLLOKOSA-N 319.404 4.730 0 40 DJAB Cc1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1 9015743 OFFLEYNIDRGBJH-UHFFFAOYSA-N 317.801 4.902 0 40 DJAB O=C(Nc1ccccc1)c1ccccc1SCc1ccco1 9113939 BREFREHTQDPXKU-UHFFFAOYSA-N 309.390 4.824 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C(C)C 9695549 NFWDYUFUKSTHOR-LJQANCHMSA-N 311.425 4.915 0 40 DJAB O=C(Nc1cc(-c2ccccc2)nc2ccccc12)c1ccco1 12545139 ZBPZKOFXONYVMO-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB O=C(Nc1ccc(S)cc1)Nc1ccc(Cl)cc1Cl 16428447 MMXNWPKXAPHMDQ-UHFFFAOYSA-N 313.209 4.926 0 40 DJAB Fc1ccccc1CCNCc1ccc(-c2ccccc2F)o1 22076481 GKWZSSZGPHEQNF-UHFFFAOYSA-N 313.347 4.557 0 40 DJAB CC(C)c1ccc([C@@H](O)c2ccccc2Br)cc1 40263864 DPQLEQLMOWZCPY-MRXNPFEDSA-N 305.215 4.654 0 40 DJAB COc1ccc(C)c(NC(=S)Nc2ccc(Cl)cc2C)c1 71326229 GIVVHFGLEKJLJB-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB Cc1cc(NC(=S)Nc2ccc(F)cc2Cl)ccc1F 71760610 KDAJTMJEQOMPBV-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCc1ccc(NC(=S)N(C)c2ccccc2Cl)cc1 72332218 DWJKODVRMCJNNR-UHFFFAOYSA-N 304.846 4.736 0 40 DJAB Clc1ccc(Cc2nnc(Cc3ccc(Cl)cc3)o2)cc1 73634402 XEBYRQKGBMWCLJ-UHFFFAOYSA-N 319.191 4.558 0 40 DJAB Brc1ccc(-c2cccc(Br)c2)cc1 77010679 DLAKCVTXQRIHEY-UHFFFAOYSA-N 312.004 4.879 0 40 DJAB FC(F)(F)[C@H]1CCC[C@@H](c2nc(-c3cccs3)no2)C1 95955907 HQZVEIMQNVHAMM-BDAKNGLRSA-N 302.321 4.634 0 40 DJAB CC(C)[C@]12CC[C@@](C)(O1)[C@H](OC(=O)Nc1cccc(Cl)c1)C2 100940983 PZTRIVAGADMFMO-DJIMGWMZSA-N 323.820 4.625 0 40 DJAB CCC(=O)c1cccc(C(F)(F)F)c1NC(=O)OC(C)(C)C 199832579 RBJZFTYBXXZFCN-UHFFFAOYSA-N 317.307 4.645 0 40 DJAB CCCCOc1c(C)cc(NC(=O)[C@@](C)(CC)OCC)cc1C 225686546 MRQITKQTNGXSMY-LJQANCHMSA-N 321.461 4.626 0 40 DJAB COc1ccc(C2=Nc3ccccc3N=C(C(F)(F)F)C2)cc1 60991 QDVVEVBKWVCABU-UHFFFAOYSA-N 318.298 4.855 0 40 DJAB CC(C)c1nc2ccc(Br)cn2c1NC1CCCC1 904198 GQIQNLWTVWQKBV-UHFFFAOYSA-N 322.250 4.575 0 40 DJAB CCCCc1cc(=O)oc2c(C)c3c(cc12)CCC(C)(C)O3 2103447 UBEFPYAIMCOTOR-UHFFFAOYSA-N 300.398 4.548 0 40 DJAB biogenic Cc1ccc(OCCCCCc2c(C)n[nH]c2C)c(Cl)c1 4568318 CFLNGRBGFIXKJH-UHFFFAOYSA-N 306.837 4.780 0 40 DJAB O=C(O)CCC(c1ccccc1)(c1ccccc1)c1ccccc1 4995018 UGHIPOMCWKJUAO-UHFFFAOYSA-N 316.400 4.886 0 40 DJAB O=C1C[C@H](c2ccc(OC3CCCC3)cc2)c2sccc2N1 12429141 XUHWPSUEUDMTIA-OAHLLOKOSA-N 313.422 4.544 0 40 DJAB CCc1ccccc1NC(=O)c1ccccc1SC(F)F 12798271 CSIVNQXGBKRWMH-UHFFFAOYSA-N 307.365 4.816 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(F)c(Cl)c1 14022740 DTMJKIWHJOCHMS-MRXNPFEDSA-N 321.779 4.584 0 40 DJAB O=C(Nc1ccc(F)c(F)c1)Nc1ccc(Cl)cc1Cl 19075118 ZXBMSEAXRIMWFM-UHFFFAOYSA-N 317.122 4.916 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1cccnc1Nc1ccccc1 22072762 BMMHRALXSQPXFU-UHFFFAOYSA-N 323.783 4.731 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(F)ccc2Cl)c(F)c1 71326084 UWITZJQUMJDVMK-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC[C@@H](C(=O)c1sccc1Br)c1ccccc1 128323428 LTMNMAOHRMKCLF-LLVKDONJSA-N 309.228 4.887 0 40 DJAB O[C@H](c1cccc(Cl)c1)c1ccc2c(c1)Cc1ccccc1-2 140669302 MDQIAEXQYFAOHU-HXUWFJFHSA-N 306.792 4.993 0 40 DJAB CC(C)(C)[Si](C)(C)OCc1c(N)cccc1Br 202418379 HKFUSXNERADXKY-UHFFFAOYSA-N 316.315 4.553 0 40 DJAB CCOc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1 409115990 KVTZPFXPIJUOJX-UHFFFAOYSA-N 312.196 4.710 0 40 DJAB CN(C)CCCOc1cccc(F)c1Oc1ccc(Cl)cc1 585266223 PTLILMKUSSQDAO-UHFFFAOYSA-N 323.795 4.602 0 40 DJAB ClC(Cl)=C(Cl)c1nc(-c2ccc(Cl)cc2)no1 159342 YSXNDROQLRBTON-UHFFFAOYSA-N 309.967 4.733 0 40 DJAB c1ccc(-c2cn3nc(-c4ccccc4)n4c3c2CCCC4)cc1 390375 KGCJYLXNOQPMFZ-UHFFFAOYSA-N 313.404 4.806 0 40 DJAB CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(C)c2C)cc1 505810 IOFQUJNRDKPFTM-CQSZACIVSA-N 311.425 4.834 0 40 DJAB Cc1cccc2c1Oc1ccccc1[C@H]2NC(=O)c1ccccc1 2048542 LXZAROHDBQRMFN-LJQANCHMSA-N 315.372 4.620 0 40 DJAB Cc1cccc(CCC(=O)c2ccc(Br)cc2)c1C 2517435 KTRIVWVFUGZGCB-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 3566650 CTOTUGRVPLQTNM-HNNXBMFYSA-N 323.314 4.502 0 40 DJAB COc1ccccc1N[C@H](C)CC(=O)[C@H]1[C@@H](C)C=CCC1(C)C 3999259 NWPFUGLRWBMGIL-QMTMVMCOSA-N 315.457 4.693 0 40 DJAB biogenic CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(CO)[C@@H]1CC2 4806207 ZSMYLYMVTJVQIR-ZCNNSNEGSA-N 302.458 4.518 0 40 DJAB biogenic,in-vitro COc1ccc(C(C)=O)cc1CSc1ccc2ccccc2n1 5626913 APOIBYDEAIFMBQ-UHFFFAOYSA-N 323.417 4.738 0 40 DJAB Cc1c(Cl)cccc1NC(=S)N[C@@H]1CCC[C@H](C)[C@@H]1C 6604395 DPYRJFZIQUZJST-COPLHBTASA-N 310.894 4.760 0 40 DJAB O=C(NCc1cccc2ccccc12)Nc1cccc(Cl)c1 6942556 FVJUBSHIPJBPER-UHFFFAOYSA-N 310.784 4.815 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1ccnc2c(Cl)cccc12 8581115 MQAILEBADOQSHB-CQSZACIVSA-N 319.880 4.811 0 40 DJAB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@]5(CC[C@@]43C)CS5)[C@@H]1CC[C@@H]2O 14904278 GXTQNPGSFWVXDC-GWLLLGGASA-N 320.542 4.876 0 40 DJAB biogenic FC(F)(F)Oc1cccc(NCc2cccc3[nH]ccc23)c1 15423607 VAHLMKNOPLXRIW-UHFFFAOYSA-N 306.287 4.679 0 40 DJAB CC(C)c1nnc(SCc2ccc(Cl)cc2Cl)o1 20034495 JPHDWHLGDUWMQG-UHFFFAOYSA-N 303.214 4.792 0 40 DJAB Cc1cccc(NC(=O)c2cccnc2Nc2ccccc2F)c1 22072466 OCTSZLAZVSCSJG-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB O=C(N/C=C\C=C/Sc1ccccc1)OCc1ccccc1 31816539 YXBVZGCWJHVOEN-PVRNWPCDSA-N 311.406 4.733 0 40 DJAB CCCCN1CCCC[C@@H]1c1cnc(N2CCCCC2)cc1C 72219244 AXJHMAVARXGMCS-LJQANCHMSA-N 315.505 4.707 0 40 DJAB Cc1ccc([C@@H](N[C@@H](C)Cc2ccncc2)c2ccccc2)cc1 97032858 MWNSIEGCNOEALZ-AVRDEDQJSA-N 316.448 4.700 0 40 DJAB Cc1cnc(CCN[C@@H](C)c2ccc(OC(C)(C)C)cc2)s1 97143465 UGFVBTPDFLHBLN-AWEZNQCLSA-N 318.486 4.522 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 104070630 XOHNWTLQHFLLRA-FHYPDUEMSA-N 311.469 4.764 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1C 224052632 DYYIWESNWNQZCR-INIZCTEOSA-N 311.425 4.502 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)CCc2ccc(Cl)cc2)cc1C 225310161 UJWABSLPYBZYBG-OAHLLOKOSA-N 315.844 4.767 0 40 DJAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCC(C)C 441531 TXWFKHYDHAJXKI-UHFFFAOYSA-N 318.420 4.596 0 40 DJAB CCCN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccccc1 1014689 YCJVPTTWKDMAKA-DCBMACRLSA-N 322.433 4.701 0 40 DJAB CC(=O)c1ccc(OCCCCCCCCCCC(=O)O)cc1 4578802 OXZDQGRQLAXRRU-UHFFFAOYSA-N 320.429 4.864 0 40 DJAB COC(=O)c1ccc(CSc2ccc3ccccc3c2)cc1 4886668 ZCAHRFIFDZZGNW-UHFFFAOYSA-N 308.402 4.919 0 40 DJAB CCc1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 5657709 DYDLWGRVYAXSIV-UHFFFAOYSA-N 317.816 4.700 0 40 DJAB CCC[C@@H](C)NC(=O)CSCc1c(Cl)cccc1Cl 6324823 RUMHFCCHLVFJON-SNVBAGLBSA-N 320.285 4.531 0 40 DJAB Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)n2)cc1C 6530122 BPYQJBVSQOTNSU-YCPHGPKFSA-N 324.449 4.578 0 40 DJAB CCSc1ccccc1C(=O)N[C@H]1CCCc2ccccc21 7212292 PKNQLPKKHIXJJU-KRWDZBQOSA-N 311.450 4.606 0 40 DJAB CCCCCNCc1ccc(OCc2cccs2)c(OC)c1 7261291 AOBNEEGKZHKVQF-UHFFFAOYSA-N 319.470 4.616 0 40 DJAB CC(C)[C@H](NC(=O)N[C@H](c1ccccc1)C1CC1)c1ccccc1 9936641 WEQSJVQFUDSXEE-VQTJNVASSA-N 322.452 4.834 0 40 DJAB Cc1ccccc1C[C@@H]1C(=O)N(c2ccccc2)c2ccccc21 15018244 GWPBPBWBJMBWRP-FQEVSTJZSA-N 313.400 5.000 0 40 DJAB Cc1cccc(-c2sc(=S)n3c2[nH]c(=O)c2ccccc23)c1 15828625 RZTAFJBGMMOVJQ-UHFFFAOYSA-N 324.430 4.547 0 40 DJAB O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)cc1 16996411 DCQXSZWEEDQBBH-UHFFFAOYSA-N 320.826 4.777 0 40 DJAB aggregator Fc1ccccc1NCCOc1ccc(Cl)cc1Cl 19738020 VXNZBFOESSJJJI-UHFFFAOYSA-N 300.160 4.623 0 40 DJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1C 20495055 UMTJUDXIUSUWLV-INIZCTEOSA-N 321.779 4.584 0 40 DJAB CC(C)[C@@H](C)NC(=O)c1ccc(CSc2ccccc2)cc1 25975582 AQBQBOQEPVOMEC-OAHLLOKOSA-N 313.466 4.753 0 40 DJAB CC(C)c1ccccc1NC(=O)c1csc(-c2cccnc2)n1 29047980 ACVYDYSOWSACTF-UHFFFAOYSA-N 323.421 4.581 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)c1cnc2ccccc2c1 45028969 IFAANEWKIWXDNA-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB CC(C)c1ccc(C(=O)Nc2cc(Cl)c(N)cc2Cl)cc1 45891590 WKYVFDCTCIISSR-UHFFFAOYSA-N 323.223 4.951 0 40 DJAB CC(C)c1ccc2nccc(Nc3cccc(C(=O)O)c3)c2c1 78401445 DKJRTSKDBCXLNO-UHFFFAOYSA-N 306.365 4.800 0 40 DJAB Cc1cc(Cl)ccc1C(=O)c1ccccc1Br 95916442 HRWXQHUCXGWWSJ-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 96136861 YGZSNVVPZFYAPC-NRFANRHFSA-N 314.388 4.537 0 40 DJAB OC1=C2C(=Nc3nc4ccccc4n3[C@@H]2c2ccccc2)CCC1 102654351 CJRHBBXAQUDCOJ-LJQANCHMSA-N 315.376 4.708 0 40 DJAB C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc2c(c1)CCC2 223148226 VXKXLGHUBBOAHX-OAHLLOKOSA-N 321.464 4.964 0 40 DJAB Nc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)no2)c1 226102382 BDOFXNNVHMGIRN-UHFFFAOYSA-N 313.360 4.653 0 40 DJAB Cc1cscc1NC(=O)NC1(c2c(F)cccc2F)CCC1 626455063 KTKFXDAZRLKOJW-UHFFFAOYSA-N 322.380 4.536 0 40 DJAB CC(C)c1cc(N2CCCC[C@@H]2C(C)C)nc2c(N)cccc12 685938204 LRQMNYKGEAGDSW-GOSISDBHSA-N 311.473 4.955 0 40 DJAB CCO[C@H](Nc1ccc(Cl)cc1Cl)C(=O)c1ccccc1 1704846 KNWJFOMMFICHQX-INIZCTEOSA-N 324.207 4.651 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)s1 3205467 SHZUETAVBWGNGU-UHFFFAOYSA-N 306.601 4.961 0 40 DJAB CCC(C)(C)c1ccc(OC(=O)c2cccnc2Cl)cc1 3253166 SLSWZGOMZQAFOS-UHFFFAOYSA-N 303.789 4.642 0 40 DJAB O=C(CCSc1ccc(F)cc1)Nc1ccc(Cl)cc1 3549229 REIPHQMDQMSSKR-UHFFFAOYSA-N 309.793 4.600 0 40 DJAB CC(C)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 3561263 FYAIARDBBCHEJI-CYBMUJFWSA-N 317.816 4.869 0 40 DJAB Cc1ccc2c(Cl)c(C(=O)N3CCCC[C@H]3C)sc2c1 6279354 YCANYFWAPXTNDA-LLVKDONJSA-N 307.846 4.878 0 40 DJAB CCOc1c(Cl)cc(C(=S)N2CCCCC2)cc1Cl 6595451 GFJABBKOBQRIBV-UHFFFAOYSA-N 318.269 4.554 0 40 DJAB Cc1cccc(NC(=O)Cc2nc(C)c(-c3ccccc3)s2)c1 7845496 CXGQYEXKVWCWMX-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB CC[C@H](C)NCc1cc(Cl)ccc1OCc1ccc(F)cc1 8326691 DDBWFJYFAFRTFJ-ZDUSSCGKSA-N 321.823 4.946 0 40 DJAB Cc1ccc2c(c1)S[C@H](C(=O)Nc1cccc(Cl)c1C)C2 11327622 HXTCJRHRWYQMIT-INIZCTEOSA-N 317.841 4.612 0 40 DJAB Cc1occc1-c1nnc(S[C@@H](C)c2ccc(F)cc2)o1 12778108 HRVAZVDDMSOSLC-JTQLQIEISA-N 304.346 4.630 0 40 DJAB COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(C)=O 14257949 HSPNFMRJZSJHMA-UHFFFAOYSA-N 324.380 4.585 0 40 DJAB Cc1ccc2nc(Cl)c(CNCc3cccs3)cc2c1 20143461 FDCJGGGIXJYIIW-UHFFFAOYSA-N 302.830 4.548 0 40 DJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cccc(F)c1 30848938 ILYVTOOSXFSRBK-LJQANCHMSA-N 323.367 4.775 0 40 DJAB C[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccccc1F)C1CC1 40070279 DISMKQNSFDOVRT-LBPRGKRZSA-N 317.791 4.845 0 40 DJAB Cc1c(Cl)cccc1NC(=O)N(C)[C@@H]1CCc2ccccc21 40096523 SGRPUJSBTMAWOR-QGZVFWFLSA-N 314.816 4.800 0 40 DJAB CC(C)c1cc(Br)c2oc(-c3ccncc3)nc2c1 73638688 QLVOYHFQMAGGCJ-UHFFFAOYSA-N 317.186 4.776 0 40 DJAB COc1ccc(N[C@H](C)c2ccccn2)cc1Cc1ccccc1 95457153 LNXYHGHVYXHVIJ-MRXNPFEDSA-N 318.420 4.854 0 40 DJAB Cc1ccc(/C=C/C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1 222908510 XYFFMUSHOTZYCO-GWKQRERASA-N 319.448 4.764 0 40 DJAB O=C(Cc1cccc(Cl)c1)Nc1ccc2c3c(cccc13)CC2 225199606 DFJJCAJUDJMYKJ-UHFFFAOYSA-N 321.807 4.773 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)Cc1ccc(Cl)cc1F 225353537 FJDGJTMCNBAUKI-UHFFFAOYSA-N 312.171 4.622 0 40 DJAB Cc1ccccc1NC(=O)CSCc1ccc(Cl)cc1F 225820086 QPNQUIBJQUQQAD-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB O=C(CCCCCBr)c1ccc(Cl)c(F)c1 382694305 JXIORSYIFSKPAL-UHFFFAOYSA-N 307.590 4.617 0 40 DJAB O=C(Nc1ccc(F)cc1F)c1cc(Cl)sc1Cl 141061 ITBPGYBCPRGCBO-UHFFFAOYSA-N 308.136 4.585 0 40 DJAB Nc1ccc(-c2csc(Nc3ccccc3Cl)n2)cc1 321703 YMWYTLNJMLVBJL-UHFFFAOYSA-N 301.802 4.789 0 40 DJAB COc1ccc(OC(=O)c2cc3ccccc3o2)c(C(C)(C)C)c1 2641323 RHVODYYHYPNNFI-UHFFFAOYSA-N 324.376 4.958 0 40 DJAB COc1ccccc1N[C@H](c1ccccc1)[C@@H]1CCCCC1=O 3177665 KPNMCFGMTFNXLT-OXQOHEQNSA-N 309.409 4.608 0 40 DJAB Cc1ccc(CN(C)C(=O)c2ccc(Oc3ccccc3)cc2)o1 3367741 QBDBYMFVFUUTTM-UHFFFAOYSA-N 321.376 4.653 0 40 DJAB CSc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1 3477194 HWWTVKJVFKCIJT-RIYZIHGNSA-N 301.798 4.555 0 40 DJAB O=C(NCc1ccccc1)c1sc2cc(F)ccc2c1Cl 3480577 OYOWMVKZNCOFSC-UHFFFAOYSA-N 319.788 4.624 0 40 DJAB O=C(O)c1cccc2c1N[C@@H](c1ccccc1)[C@@H]1[C@@H]2[C@H]2CC[C@@H]1C2 4151491 PDTXZAZUEFJOMH-MCRSOVSTSA-N 319.404 4.681 0 40 DJAB c1ccc([C@H]2C[C@H](c3ccccc3)N(c3ccccc3)N2)cc1 5902052 XCDUTMULKOMYGE-NHCUHLMSSA-N 300.405 4.884 0 40 DJAB Cc1ccc(Cl)c(NC(=O)CCc2ccccc2)c1Cl 6922732 JWDFFTDQMYNGGA-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB O=C(CCSCc1ccccc1)Nc1ccccc1Cl 7685435 CULGZWQRLWOLEJ-UHFFFAOYSA-N 305.830 4.602 0 40 DJAB Cc1ccc2[nH]c(SCC(=O)c3cc(C)sc3C)nc2c1 8725276 GBIFQYAYYSDKHZ-UHFFFAOYSA-N 316.451 4.525 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)NCCC2=CCCCC2)cc1 10330235 OOTYYAXSOLDNSP-UHFFFAOYSA-N 313.485 4.923 0 40 DJAB CCc1ccc(CCC(=O)Nc2ccc(Cl)cc2C)cc1 10434356 AULLPTKPKPDSBP-UHFFFAOYSA-N 301.817 4.782 0 40 DJAB O=C(OCCc1ccccc1)c1sc2ccccc2c1Cl 12137497 VQABSOSRNWJFRU-UHFFFAOYSA-N 316.809 4.954 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)cc2)cc1 14268901 OEIOXNIKVXDPTB-INIZCTEOSA-N 308.425 4.626 0 40 DJAB CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1 18131185 WWYPXGPZMKWRIA-FQEVSTJZSA-N 320.436 4.614 0 40 DJAB O=C(c1ccccc1Cl)N(Cc1ccc2[nH]ccc2c1)C1CC1 32100701 GRMCEYMLMAIGRB-UHFFFAOYSA-N 324.811 4.626 0 40 DJAB Cc1cc(C)c2c(C(F)(F)F)cc(Br)nc2c1 35899284 HKSCPYAWNKZHFL-UHFFFAOYSA-N 304.109 4.633 0 40 DJAB O=C(/C=C/c1cccs1)Nc1cccc(OC2CCCC2)c1 36394477 ASGMLMFSSYAFHX-ZHACJKMWSA-N 313.422 4.721 0 40 DJAB O=C(CCNc1ccc(F)c(C(F)(F)F)c1)c1ccccc1 39379103 MIGFMTXJTJZKGN-UHFFFAOYSA-N 311.278 4.529 0 40 DJAB COc1ccc(Cl)cc1NC(=O)c1cc2cccc(C)c2o1 41306785 WVETZTVSLUJFKQ-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB COC(=O)c1ccc(-c2nc3ccc(F)cc3s2)cc1Cl 45923325 ODYUEPQGWFELKG-UHFFFAOYSA-N 321.760 4.542 0 40 DJAB Cc1ccc(C(=O)Nc2cccc(C)c2Br)c(C)c1 97020223 IHKUEFMDKSWDNN-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Fc1cc(OCc2cccc(Br)c2)ccc1Cl 147315294 HQIQBMODBFDVQB-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1ccc(C(=O)OC2c3ccccc3-c3ccccc32)cc1N 216851251 LDXFMDMWCPECLJ-UHFFFAOYSA-N 315.372 4.504 0 40 DJAB Cc1cc(C)cc(CSCC(=O)NC(C)(C)CC(C)(C)C)c1 223400619 NFQDWBOMRNRBPO-UHFFFAOYSA-N 321.530 4.868 0 40 DJAB CC(C)C(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1 223956419 OLXPCFCNKYEFPN-UHFFFAOYSA-N 323.436 4.810 0 40 DJAB CC1CCN(C(=O)c2c(Cl)ccc(Cl)c2Cl)CC1 118358 DKVITPAITHFRKP-UHFFFAOYSA-N 306.620 4.519 0 40 DJAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(C(C)C)cc1 311612 CBOTYSWMXFJZPV-UHFFFAOYSA-N 317.816 4.789 0 40 DJAB Cc1cc(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 489175 LFXVCCOYDMUONX-UHFFFAOYSA-N 308.308 4.962 0 40 DJAB biogenic Cc1ccccc1Cn1c(-c2cncs2)nc2ccccc21 794854 ZBXKGWCRJZOIMC-UHFFFAOYSA-N 305.406 4.517 0 40 DJAB CC(C)Cc1ccc([C@H](C)C(=N)NCCc2ccccc2)cc1 1249345 WCVBRQCZDPBUIL-KRWDZBQOSA-N 308.469 4.798 0 40 DJAB COc1ccc(-c2nnc(-c3ccc4ccccc4c3)o2)cc1 1580800 CZBJYQRHTALCKA-UHFFFAOYSA-N 302.333 4.565 0 40 DJAB Fc1ccc(F)c(Nc2nc(-c3ccccc3F)cs2)c1 3880186 OVSGJPJXVYRUKY-UHFFFAOYSA-N 306.312 4.971 0 40 DJAB C[C@@H]1C=C[C@@H](C)[C@@H](C(=O)c2ccccc2)[C@H]1C(=O)c1ccccc1 5085545 URBRMKMYZLDTHF-SMOSDQRPSA-N 318.416 4.827 0 40 DJAB COc1ccc(NC(=O)Cc2coc3ccc(C(C)C)cc23)cc1 6809857 ITSFLUNZSGOQBG-UHFFFAOYSA-N 323.392 4.746 0 40 DJAB CCN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1ccc(C)cc1 8362890 WBRBXYZBDQHUMS-YWKYIXQJSA-N 322.433 4.619 0 40 DJAB O=C(CC1CCCC1)N1CCC[C@@H]1c1nc2ccccc2s1 8390330 IIDINLXHIPQXHV-OAHLLOKOSA-N 314.454 4.540 0 40 DJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(C)c(C)c1 9141489 VBRBHCONRRIBFQ-UHFFFAOYSA-N 324.207 4.871 0 40 DJAB CCOC(=O)c1ccc(NCc2c(Cl)cccc2Cl)cc1 10315376 SKIJRMMJULMPCS-UHFFFAOYSA-N 324.207 4.782 0 40 DJAB Cc1ccc(C)c(CSCC(=O)Nc2ccc(Cl)cc2)c1 14129493 CFEOPNJWKDDHRO-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H]1c1ccccc1 22328538 JPWMMRLUZJQSHZ-INIZCTEOSA-N 320.219 4.971 0 40 DJAB CC(C)C(=O)Nc1ccc(-c2csc(-c3ccco3)n2)cc1 24926256 VFSBYQLFQNHCCL-UHFFFAOYSA-N 312.394 4.665 0 40 DJAB COc1ccc(-c2csc(-c3ccnc(Cl)c3)n2)cc1 30447260 KRVILVJKLNHGRW-UHFFFAOYSA-N 302.786 4.534 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1c(C)cccc1C 44845391 LKKROSHKLIUBRM-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(C)c(CC(=O)Nc2ccccc2C(F)(F)F)c1 76108798 UOGYHKSRSMVVNR-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB CCCOC(=O)c1ccc2[nH]c(-c3ccc(C(C)C)cc3)nc2c1 85398374 PTFCQIILOWMXSJ-UHFFFAOYSA-N 322.408 4.920 0 40 DJAB C[C@H]1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@H]12 118923027 OXGWMWXYFIDNLU-KRWUBTSJSA-N 318.501 4.595 0 40 DJAB CCO[C@@](C)(CC)C(=O)Nc1cc(C)c(O[C@@H](C)CC)c(C)c1 225686618 VGFBRRSQLPXPKR-KXBFYZLASA-N 321.461 4.624 0 40 DJAB CC(C)[C@@H]1C[C@H](Nc2ccnc3cc(Cl)ccc23)CCO1 538938714 HXDSULIIKSAUIH-DYVFJYSZSA-N 304.821 4.504 0 40 DJAB Cc1ccc(NC(=O)CSc2cc(C)c3ccccc3n2)cc1 210986 HAIPKUAHTSCCKG-UHFFFAOYSA-N 322.433 4.582 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2Cl)cc1 226912 QOLJVKDWAGKZTH-RMKNXTFCSA-N 306.192 4.954 0 40 DJAB Brc1ccc(-c2cnc(-c3cccs3)o2)cc1 411840 ROGNHMLSMOWEBM-UHFFFAOYSA-N 306.184 4.833 0 40 DJAB Cc1ccsc1C(=O)N(C)C(c1ccccc1)c1ccccc1 2639553 OUPGWUMFBLHNTQ-UHFFFAOYSA-N 321.445 4.918 0 40 DJAB Cc1ccnc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 4064186 VXERSDQGQHBEGG-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB C[C@@H]1C[C@@H](C)CN(C(=O)CC(c2ccccc2)c2ccccc2)C1 4696134 ZSNVWJHVAMJMPI-QZTJIDSGSA-N 321.464 4.713 0 40 DJAB COc1ccc2oc(C(=O)Nc3ccccc3C(C)C)cc2c1 6347859 HTEYVDXQZRHCOA-UHFFFAOYSA-N 309.365 4.817 0 40 DJAB CCOc1ccc(CNc2ccccc2Cl)cc1OCC 6657114 REWNDBHMYZEKOC-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB Cc1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1C 7638200 BFGYLLBRDZFONT-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB CCOc1ccccc1NC(=O)c1cc2cc(Cl)ccc2o1 7807464 JKFQKBWEZUZANC-UHFFFAOYSA-N 315.756 4.737 0 40 DJAB CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C)cc3)o2)cc1 8156018 BWQOBLDTAKDRJL-UHFFFAOYSA-N 319.360 4.710 0 40 DJAB Cc1noc(C)c1CC(=O)Nc1c(C(C)C)cccc1C(C)C 8985889 PNWZTQOUIWBODC-UHFFFAOYSA-N 314.429 4.719 0 40 DJAB Cc1ccc(O[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)cc1 13483828 QZBOWZWSUSJXHM-LBPRGKRZSA-N 314.772 4.838 0 40 DJAB CCN(CC)C(=O)c1sc2cccc(Cl)c2c1Cl 27024590 MGXMSELTUCXKPJ-UHFFFAOYSA-N 302.226 4.690 0 40 DJAB Cc1ccc(C)c(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c1 30849708 YRHGZRMIBLTXMQ-FQEVSTJZSA-N 309.453 4.750 0 40 DJAB CC(C)C[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccccc1 44884140 UCCCWEMVBZGUIC-YFPIXMDGSA-N 311.400 4.743 0 40 DJAB Cc1c([C@H](C)NC(=O)c2cc3ccccc3[nH]2)oc2ccccc12 59315515 DQKURKRAILATEQ-ZDUSSCGKSA-N 318.376 4.714 0 40 DJAB CN(Cc1ccccc1NC(=O)OC(C)(C)C)C1CCCCC1 78574325 UYUQTSYPHKMNFV-UHFFFAOYSA-N 318.461 4.798 0 40 DJAB CC1(C)[C@@H]2CC[C@@H]1C[C@H]2OC(=O)CC(Cl)=C(Cl)Cl 100159538 UUPMCMPUNQKSFE-NQMVMOMDSA-N 311.636 4.630 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccccc2SC(C)C)cc1 113958901 NOEGFEXBXJHVEX-OAHLLOKOSA-N 313.466 4.987 0 40 DJAB O=C(Cc1cccc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 225716820 WWLOHLVFORBQJR-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB O=C(CCC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1 409050973 FQZBUMCJQOWBTG-UHFFFAOYSA-N 313.205 4.901 0 40 DJAB COc1ccccc1OC(=O)[C@H](C)c1ccc(CC(C)C)cc1 363994 FVRWRGBTEHAPDI-OAHLLOKOSA-N 312.409 4.603 0 40 DJAB in-man CC[C@]1(C)C[C@](CCNCc2ccccc2)(C(C)C)CCO1 2111478 WQVPNGWXOMBDFI-WOJBJXKFSA-N 303.490 4.788 0 40 DJAB biogenic CSc1ccc(C(=O)CCc2cc(F)c(F)c(F)c2)cc1 2517848 BLMXXPIEQJLQOW-UHFFFAOYSA-N 310.340 4.641 0 40 DJAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1ccc2ccccc2c1 3382434 FKCMMDMNILWOGH-RDTXWAMCSA-N 313.466 4.627 0 40 DJAB CCN(c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(C)C 4895722 QASSMBHASAIZPF-UHFFFAOYSA-N 322.408 4.920 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)N1CCCCCC1 5602296 YRWFFVDXIHGPJZ-UHFFFAOYSA-N 307.437 4.611 0 40 DJAB Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)c1 8041027 ZKKLXQIEVPKCGA-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Cc1nc2ccccc2nc1CN(C)c1ccc2ccccc2c1 8710538 LOJFLTYEKNUUNS-UHFFFAOYSA-N 313.404 4.728 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1cccc2ncccc12 12619711 OLXYBFIRJDWDNQ-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CCOc1ccc2cc(C(=O)c3ccc(Cl)s3)oc2c1 22452655 XPTWTGMKALNPTE-UHFFFAOYSA-N 306.770 4.777 0 40 DJAB Clc1nc2ccccc2cc1CN1CCc2sccc2C1 25309987 XTXCOPAZEKMWSW-UHFFFAOYSA-N 314.841 4.508 0 40 DJAB Cc1cccc(/C=C(/C(=O)N2CCCCC2)c2cccs2)c1 32906661 ZMALNHBIOVLETQ-SAPNQHFASA-N 311.450 4.610 0 40 DJAB Clc1ccc(CCNc2ncnc3sccc23)c(Cl)c1 37300587 OIZVMOIYHOGRAJ-UHFFFAOYSA-N 324.236 4.653 0 40 DJAB CC(C)CN1CCCC[C@@H]1c1cccnc1OCc1ccccc1 72212101 NYMAHSQWOAFYPD-HXUWFJFHSA-N 324.468 4.844 0 40 DJAB CC[C@H](N[C@H](C)c1cncc(F)c1)c1ccccc1OC(F)F 96476588 LTXIAUBDALNXNY-ABAIWWIYSA-N 324.346 4.624 0 40 DJAB CC(C)[C@H](C(=O)O)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223210089 HDIWSKKJCLSVEL-XHDPSFHLSA-N 309.837 4.541 0 40 DJAB C[C@@H]1CCC(C)(C)C[C@@H]1NC(=O)c1ccc(F)c2ccccc12 409013564 BLHHODDDSUBJSG-ACJLOTCBSA-N 313.416 4.924 0 40 DJAB Cc1ccc2oc(-c3ccc(Cl)c(Cl)c3)c(O)c(=O)c2c1 115261 KDODAYOITDMPAK-UHFFFAOYSA-N 321.159 4.781 0 40 DJAB C=CC(=O)N1c2ccccc2-c2c(ssc2=S)C1(C)C 173827 RNPQGRIFBIMOFC-UHFFFAOYSA-N 319.476 4.974 0 40 DJAB CCOc1ccccc1C(=O)Nc1cccc(Cl)c1Cl 362446 GKAUHPDAFZMTIC-UHFFFAOYSA-N 310.180 4.644 0 40 DJAB CCCC[C@@H](CC)C(=O)Nc1c(F)c(F)c(F)c(F)c1F 2088198 VRSMMKGPFCIGGI-SSDOTTSWSA-N 309.278 4.537 0 40 DJAB O=C(Nc1ccccc1Cc1ccccc1)c1ccc(Cl)nc1 2664270 FTMQFUMDXDMJPF-UHFFFAOYSA-N 322.795 4.578 0 40 DJAB CC(C)(C)c1cc(S)n2ncc(-c3ccc(Cl)cc3)c2n1 5669323 FKQHVQIBZIAPOD-UHFFFAOYSA-N 317.845 4.636 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2ccc(C(C)C)cc2)cc1 5752558 GVXUYKYNNLGQPT-UHFFFAOYSA-N 311.425 4.916 0 40 DJAB CC(C)(C)C(=O)C(Cc1ccc(Cl)cc1)C(=O)C(C)(C)C 6313363 JBRVSDGQLWKKJJ-UHFFFAOYSA-N 308.849 4.729 0 40 DJAB CC(C)c1ccc(CSc2nc(-c3ccccc3)n[nH]2)cc1 7472854 ONLOLNYIDJWTHX-UHFFFAOYSA-N 309.438 4.887 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1 8040944 GNPKMMXOCYNBER-KRWDZBQOSA-N 321.848 4.504 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1OCC(C)C 8073784 PIWJYZYKJULBPM-UHFFFAOYSA-N 317.816 4.936 0 40 DJAB Cc1cccc(NC(=O)c2nc(-c3ccccc3)oc2C)c1C 9836644 PYAPEZZCEPHINC-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Cc1ccccc1OC(=O)c1cc(-c2ccc(Cl)cc2)on1 11914832 ZWRWSBNWYVGLKP-UHFFFAOYSA-N 313.740 4.523 0 40 DJAB CCc1cccc(C)c1NC(=O)CNc1ccc(Cl)cc1C 15290314 XHNDCAOEPNUGFA-UHFFFAOYSA-N 316.832 4.570 0 40 DJAB CC(=O)Nc1nc(-c2ccc(-c3ccc(C)cc3)s2)cs1 27913642 WTDPPFILFHKZFN-UHFFFAOYSA-N 314.435 4.805 0 40 DJAB CC(C)(C)C(=O)CSCc1csc(Cc2ccccc2)n1 72312897 BETQZENSTDBMAQ-UHFFFAOYSA-N 319.495 4.582 0 40 DJAB CC[C@H]1CCCCN1C(=O)Nc1ccccc1OCC(C)C 95352055 GNWFTQWTFKSMKT-HNNXBMFYSA-N 304.434 4.518 0 40 DJAB C[C@H](c1ccc(C(F)(F)F)cc1)[S@](=O)c1cccs1 95971731 GIHVYPRKMZUQCN-AYLIAGHASA-N 304.358 4.636 0 40 DJAB COc1ccc([C@H]2Nc3ccccc3N=C3CCCC(O)=C32)cc1 102608281 OVSYUBXFOMZKQI-HXUWFJFHSA-N 320.392 4.931 0 40 DJAB COc1cccc(NC(=O)CCc2ccc(Cl)c(Cl)c2)c1 225321963 GUFQZLYJQKZNMY-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB Cc1ccsc1CN[C@H](C)c1nc2ccccc2n1C(F)F 585145574 GSMJTTBCOYFQQR-LLVKDONJSA-N 321.396 4.652 0 40 DJAB Cc1cccc(CSc2nnc3sc4ccccc4n23)c1 477688 WHMSNYGPXFCYPX-UHFFFAOYSA-N 311.435 4.545 0 40 DJAB CCCN(CCC)C[C@H](O)c1ccc(Cl)c2ccccc12 1683563 KJPCWQGBJPXWSR-SFHVURJKSA-N 305.849 4.649 0 40 DJAB Cc1ccc(C(=O)c2cccc(CN3CCCCC3)c2)c(C)c1 2515012 ZWRTVJCWQVGIBS-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB O=C(CCc1ccc(Br)cc1)c1cccc(Cl)c1 2516761 IKJGYCWLGDZAJO-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB O=C(CC1CCCC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 3554626 URPBVOOQAAZMKM-UHFFFAOYSA-N 322.380 4.607 0 40 DJAB O=C(N[C@H]1CCCc2ccccc21)c1cccc(Cl)c1Cl 3608526 BILCVLRXRNHMDV-HNNXBMFYSA-N 320.219 4.801 0 40 DJAB COC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 3881391 WSIQEGIPGPEMTC-TXTPUJOMSA-N 300.442 4.659 0 40 DJAB biogenic,in-vitro Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2)c(C)c1 5698170 PUMJOYJVQWVAJK-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB [O-][N+]1=CC[C@@H](c2ccccc2)C1(c1ccccc1)c1ccccc1 17020362 ZLISCQIQDYGRFQ-NRFANRHFSA-N 313.400 4.699 0 40 DJAB C[C@@H](N[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 31624162 LDTLPOSPQMEXFV-DYESRHJHSA-N 315.416 4.961 0 40 DJAB Cc1ccc([C@H]2CCCN2C(=O)c2ccc(Cl)cc2F)cc1 32754123 HCNUIXDMUHNAGR-QGZVFWFLSA-N 317.791 4.765 0 40 DJAB CCN(Cc1cccc(F)c1)C(=O)Nc1c(C)cc(C)cc1C 40095784 YLSCBSZWUBFTRS-UHFFFAOYSA-N 314.404 4.805 0 40 DJAB O=C(c1cnc2ccccc2c1)c1cc(Cl)ccc1Cl 45028966 DHKWUCJRGUUBIU-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB Cc1nc(C)c(C(=O)Nc2ccccc2-c2ccccc2)s1 48325459 OHRLZOGNBHUCBO-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1cc(NCc2csc(C3CC3)n2)ccc1C(F)(F)F 95442920 WTPSGYZWVXRMHH-UHFFFAOYSA-N 312.360 4.960 0 40 DJAB Cc1cccc2ccn(-c3ccc(Br)c(F)c3)c12 95915967 SBKHWOGGUAGSGY-UHFFFAOYSA-N 304.162 4.841 0 40 DJAB CCOc1ccc([C@H]2COc3ccc(Cl)cc3N2)cc1Cl 96531198 MKWGPTUKSYWBKA-CQSZACIVSA-N 324.207 4.938 0 40 DJAB CC(C)OC(=O)c1ccc(Nc2ccc(C(C)C)cc2)c(N)c1 225420889 QFVZHYVJUXDJNV-UHFFFAOYSA-N 312.413 4.701 0 40 DJAB CC(F)(F)c1ccccc1NC(=O)NC[C@H]1CCCC12CC2 626578612 YASOLQZTJVCOFW-GFCCVEGCSA-N 308.372 4.500 0 40 DJAB CC1(C)COC(CCCC(=O)c2cccc3ccccc23)OC1 2518128 AWMBYCKPMJGYHI-UHFFFAOYSA-N 312.409 4.592 0 40 DJAB O=C(CSc1ccc2ccccc2c1)N1CCc2ccccc21 3382570 ODIVIGZIYYEPAV-UHFFFAOYSA-N 319.429 4.521 0 40 DJAB CCC[C@@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C 3997920 LNIGRARLURFSQQ-NASSWSRMSA-N 309.453 4.630 0 40 DJAB Cc1nc(SCc2nc3ccccc3s2)c2ccccc2n1 4221277 OIMHVNLUPCJWTD-UHFFFAOYSA-N 323.446 4.840 0 40 DJAB O=C(Cc1cccc2ccccc12)Nc1nc2ccccc2s1 4666250 UMXCSYJQEWARPB-UHFFFAOYSA-N 318.401 4.631 0 40 DJAB COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)ccc1C 5511835 WVKJUJUFCDGQMT-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB Cc1c(C(=O)N(C)Cc2ccc(Cl)cc2)oc2ccccc12 9608083 ZWHJTRPTWSGJTN-UHFFFAOYSA-N 313.784 4.667 0 40 DJAB CSCC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1 14820202 JDWAPMYIEJJCKL-UHFFFAOYSA-N 317.479 4.756 0 40 DJAB O=C(O)c1[nH]c2ccc(Cl)cc2c1-c1ccc(Cl)cc1 14988388 LMUBSWAVQQDLHN-UHFFFAOYSA-N 306.148 4.840 0 40 DJAB FC(F)(F)c1cccc(-c2csc(Br)n2)c1 66345354 JPNCKZXQPZPKPK-UHFFFAOYSA-N 308.122 4.591 0 40 DJAB C[C@@H](CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)C1CC1 70040775 SXBLAEJDSFMTSR-HRAATJIYSA-N 319.448 4.597 0 40 DJAB Cc1cc(SCc2ccccc2)ncc1[C@@H](O)c1ccccc1 72223453 PCXIQFSXSNJGLK-FQEVSTJZSA-N 321.445 4.764 0 40 DJAB CC[C@@H](NC(=O)c1ccc(Cl)cc1F)c1ccc(C)cc1C 223118233 ATGTXMAKRBFPSM-QGZVFWFLSA-N 319.807 4.977 0 40 DJAB COC(=O)[C@@H](C(C)C)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C 223212874 BVVWVCXBFZVGSV-MAUKXSAKSA-N 317.473 4.593 0 40 DJAB O=C(CN(C1CCCCC1)C1CCCCC1)Nc1ccccc1 3221534 IPFSEYJCNQZRJD-UHFFFAOYSA-N 314.473 4.593 0 40 DJAB O=C(Nc1nc2ccc(F)cc2s1)c1ccc2ccccc2c1 4077597 OJNZTRFYNCEPPI-UHFFFAOYSA-N 322.364 4.841 0 40 DJAB CC(C)c1ccccc1NC(=S)NCc1ccc(Cl)cc1 6239444 YYHMLYGPYIIXOJ-UHFFFAOYSA-N 318.873 4.950 0 40 DJAB CCc1ccc2nc(C)c(CN3CCCC[C@H]3CC)c(O)c2c1 8714070 UTOOHWPQRGUXJH-MRXNPFEDSA-N 312.457 4.576 0 40 DJAB Cc1ccc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1C 12995747 RWVOHCRQPGSZIZ-UHFFFAOYSA-N 322.408 4.615 0 40 DJAB CCCC(=O)N1CCC(c2cc(-c3ccccc3)cc(C)n2)CC1 19691132 ONTOYFVTAOTOKX-UHFFFAOYSA-N 322.452 4.563 0 40 DJAB Cc1nc2ccccc2nc1SCc1nc2ccccc2s1 29281530 YAEOTUWRVACKAY-UHFFFAOYSA-N 323.446 4.840 0 40 DJAB COc1cc(CNc2cccc(C)c2C)cc(Cl)c1OC 37215614 NPVFTPDFLLWAHT-UHFFFAOYSA-N 305.805 4.586 0 40 DJAB CCc1ccc(NC(=O)NCc2ccc(C(F)(F)F)cc2)cc1 44845432 GVSFXISJFQSJRB-UHFFFAOYSA-N 322.330 4.590 0 40 DJAB CCCC(=O)Nc1ccc(CNCc2ccc(C(C)C)cc2)cc1 47719776 WILLEHIRTCFNIO-UHFFFAOYSA-N 324.468 4.838 0 40 DJAB CC(C)CN1CCCC[C@H]1c1ccc(N2CCCCCC2)nc1 72216665 XOZODFXDCHKHGJ-IBGZPJMESA-N 315.505 4.645 0 40 DJAB CC[C@H]1c2ccccc2CCN1C(=O)CCCc1cccs1 84736538 VAQFWPBGLUYBSI-SFHVURJKSA-N 313.466 4.607 0 40 DJAB CC[C@](C)(NCc1cnc(-c2cccnc2)s1)c1ccccc1 96456791 PCIKNKBKUYQLJM-IBGZPJMESA-N 323.465 4.620 0 40 DJAB Cc1cc(F)cc(NC(=O)C(c2ccccc2)c2ccccc2)c1 98073008 NJUQDQMGEZIRTK-UHFFFAOYSA-N 319.379 4.905 0 40 DJAB C[C@]12CC3CC(NC(=S)Nc4ccccc4)(C1)C[C@](C)(C3)C2 100980707 PRYZXDXVEKNWTH-NBLCHNQSSA-N 314.498 4.722 0 40 DJAB BrC1(Br)[C@H]2CC/C=C/CCCC[C@@H]21 104138653 FMLIDPAVUZBTIQ-MRSNMJRISA-N 308.057 4.629 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)OC[C@@H]1C[C@H]2C=C[C@H]1C2 104165177 WTUAQHFNZBXNHN-DCAQKATOSA-N 312.196 4.754 0 40 DJAB O=C(Nc1ccc(F)cc1)c1cc2c(ccc3ccccc32)o1 113941527 OTAKLHFCNLUCGT-UHFFFAOYSA-N 305.308 4.977 0 40 DJAB CCCCCN=c1ccn(Cc2ccccc2)c2ccccc12 253533285 MMGAVKCAGQCFHS-UHFFFAOYSA-N 304.437 4.781 0 40 DJAB in-vitro CC/C=C/C/C=C/C/C=C/C=C\[C@@H](O)C/C=C\CCCC(=O)O 299888757 WLOUCHKFBGGNEB-NDGSOHRNSA-N 318.457 4.964 0 40 DJAB Cc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)s1 409106099 QHUQKBIMGBIRBU-GHXNOFRVSA-N 309.312 4.568 0 40 DJAB Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 367864 JHQBBSHNSHJWOA-UHFFFAOYSA-N 308.406 4.620 0 40 DJAB c1ccc(-c2nc(N3CCCCCC3)c3sccc3n2)cc1 5903093 CAKPIPKWTCNUTL-UHFFFAOYSA-N 309.438 4.739 0 40 DJAB Cc1cc(C)cc(N(C(=O)Nc2ccccc2C)C2=NCCC2)c1 10166040 KJFKLEGHJFUWOY-UHFFFAOYSA-N 321.424 4.843 0 40 DJAB CC[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 13811086 RZDFPYZZSZSFRV-AEFFLSMTSA-N 312.800 4.620 0 40 DJAB CN(C)c1ccc(C(=O)c2ccccc2-c2ccsc2)cc1 26897510 OOGOVNKNLUMDAP-UHFFFAOYSA-N 307.418 4.712 0 40 DJAB COc1cccc(S[C@H](C)c2nnc(-c3cccs3)o2)c1 31817600 BQGYFCOEPPUDLU-SNVBAGLBSA-N 318.423 4.660 0 40 DJAB COc1cc2occ(-c3ccccc3Cl)c(=O)c2cc1Cl 48057010 YDKJTZUNWKKPCF-UHFFFAOYSA-N 321.159 4.775 0 40 DJAB Cc1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(Br)c1 104242629 RKPMYWBZRBCRFJ-AVGNSLFASA-N 322.246 4.522 0 40 DJAB Cc1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)c(C)c1 224367334 JUYFGNAGSZRFAI-GOSISDBHSA-N 323.436 4.644 0 40 DJAB C[C@@H](Oc1ccc2ccccc2c1)c1nnc([C@@H]2CCCCO2)o1 521393869 BNUXJIBEMKRKBI-DYVFJYSZSA-N 324.380 4.604 0 40 DJAB O=C(Cc1c[nH]c2ccccc12)Nc1cccc2ccccc12 2726473 HATFDBRAZKZRED-UHFFFAOYSA-N 300.361 4.502 0 40 DJAB biogenic CC[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C 4028128 NVYBDSYHTNOJSQ-TXVWBRJLSA-N 314.469 4.692 0 40 DJAB biogenic CCc1cccc2sc(NC(=O)c3ccc(Cl)cc3)nc12 4348285 XNFCUKSIUKCREF-UHFFFAOYSA-N 316.813 4.764 0 40 DJAB OC1=N[C@@H](c2ccccc2F)Nc2scc(-c3ccccc3)c21 6344805 PCVKXRFAAMUEER-MRXNPFEDSA-N 324.380 4.983 0 40 DJAB Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1C(=O)O)N2 6967028 GLPHKBXBGJWGOG-PJIJBLCYSA-N 305.377 4.520 0 40 DJAB CCc1cccc(CC)c1NCc1cc2cc(C)ccc2[nH]c1=O 12492448 NIPLTFBJVRKGKI-UHFFFAOYSA-N 320.436 4.573 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cc(Cl)ccc1C 14013564 YSACDZBNNHOVGQ-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB COc1ccc(CN[C@@H](C)c2cccc3ccccc23)cc1OC 22787593 MMWSATIVNJFMNB-HNNXBMFYSA-N 321.420 4.708 0 40 DJAB CN(C(=O)c1cc2ccccc2s1)[C@@H]1CCc2ccccc21 24968658 ODHNHHVDPSWQCC-MRXNPFEDSA-N 307.418 4.661 0 40 DJAB COc1ccc(-c2c[nH]c(=S)n2-c2ccc(Cl)cc2)cc1 26424366 MOROWWRNYPBFIX-UHFFFAOYSA-N 316.813 4.864 0 40 DJAB CSc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 26896913 XYHHQVGAMFIPSK-UHFFFAOYSA-N 300.814 4.915 0 40 DJAB COc1ccc(C)cc1NC(=S)Nc1ccc(Cl)cc1C 71326228 OMHQXCLODGVVSW-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB C[C@H]1CCCN(Cc2ccc3oc(-c4cccc(F)c4)nc3c2)C1 216841812 VGNBQMXWMPHVHR-AWEZNQCLSA-N 324.399 4.866 0 40 DJAB CCc1ccc(CC)c(CNC(=O)Nc2cccc(Cl)c2)c1 224116239 WOSRJFCCMNJNJT-UHFFFAOYSA-N 316.832 4.787 0 40 DJAB O=C(CCCCBr)c1cc(Cl)ccc1Cl 389369363 KCZFEFOBISLFJZ-UHFFFAOYSA-N 310.018 4.741 0 40 DJAB c1ccc(Cn2cc(CNc3cccnc3)c3ccccc32)cc1 1414789 FXRHZHGEENHPFI-UHFFFAOYSA-N 313.404 4.697 0 40 DJAB CC[C@H](C)OC(=O)Nc1ccc(C)c(NC(=O)O[C@@H](C)CC)c1 1595194 KEURTXLOYIIITI-STQMWFEESA-N 322.405 4.689 0 40 DJAB Cc1ccc2nc(NC(=O)c3ccc4c(c3)CCCC4)sc2c1 4088324 YUIBNNYOIVQUQD-UHFFFAOYSA-N 322.433 4.736 0 40 DJAB COc1cccc2[nH]c(C(=O)Nc3ccc4ccccc4c3)cc12 5348852 YNXGOTDLVBEIRW-UHFFFAOYSA-N 316.360 4.582 0 40 DJAB O=C(Nc1ccc(F)c(F)c1)c1c(Cl)cccc1Cl 5567387 KBWHFTMZRACKLK-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB O=C(Nc1cc(F)ccc1F)C(c1ccccc1)c1ccccc1 5677103 WPSRMQSHUYAXNS-UHFFFAOYSA-N 323.342 4.735 0 40 DJAB Cc1ccc(C(=O)N(Cc2ccco2)Cc2ccccc2F)cc1 6747615 NPBOFTRGROFYGF-UHFFFAOYSA-N 323.367 4.570 0 40 DJAB O=C(Nc1nc(-c2cccs2)cs1)c1cccc(Cl)c1 8994625 QBCMNXIUFNCWCK-UHFFFAOYSA-N 320.826 4.777 0 40 DJAB S=C(NCc1ccccc1)c1ccc(-c2ccccc2)cc1 9188081 JLBHCQWRRJPYPY-UHFFFAOYSA-N 303.430 4.819 0 40 DJAB Cc1cccc(NC(=O)N(C2=NCCC2)c2cc(C)cc(C)c2)c1 17135388 MMZPHTYCGOKRSH-UHFFFAOYSA-N 321.424 4.843 0 40 DJAB CCC[C@H](C)NC(=O)CSCc1ccc(Cl)c(Cl)c1 20484045 YGMSOXDDMHVJPN-JTQLQIEISA-N 320.285 4.531 0 40 DJAB Cc1sc(Nc2ccccn2)nc1-c1cccc(Cl)c1 23625472 CPDMTVSIMOTUPX-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB c1ccc(CN2CCCC2)c(CNc2nc3ccccc3s2)c1 40004995 KBRNJCIBOROBDF-UHFFFAOYSA-N 323.465 4.504 0 40 DJAB CC(C)c1ccc(CNC(=O)c2cc(Cl)ccc2F)cc1 44316408 MMSVMZALJPBYQE-UHFFFAOYSA-N 305.780 4.533 0 40 DJAB COc1cccc(-c2cc(-c3ccc(C(C)C)cc3)nc(N)n2)c1 71977892 CZXOFJWAZJFCCG-UHFFFAOYSA-N 319.408 4.525 0 40 DJAB COc1ccc(Nc2nc(-c3cc(C)oc3C)cs2)cc1 96124477 PHSLOHQNYNMQCE-UHFFFAOYSA-N 300.383 4.772 0 40 DJAB Cc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1F 98073003 OZTRJXLHFCTWKC-UHFFFAOYSA-N 319.379 4.905 0 40 DJAB COc1ccc(-c2nc3cc(-n4cccc4)cc(C)c3o2)cc1 226246895 QTJUDNMTWDWNKM-UHFFFAOYSA-N 304.349 4.603 0 40 DJAB O=C(NCCc1ccc(-c2cccs2)s1)c1ccsc1 1889271546 VBIRZVDRTKHDFM-UHFFFAOYSA-N 319.476 4.511 0 40 DJAB COc1ccccc1Nc1nc2c(s1)CCc1ccccc1-2 88903 YDUPAFCZGFSYIW-UHFFFAOYSA-N 308.406 4.661 0 40 DJAB CC(C)Cc1nc2sc3c(Cl)ncnc3c2c2c1CCC2 520750 VOPHUPAIWZUYJE-UHFFFAOYSA-N 317.845 4.580 0 40 DJAB CCOc1ccc(NC(=O)c2csc3c2CC[C@H](C)C3)cc1 539470 QTMIATSCPAUCQK-LBPRGKRZSA-N 315.438 4.524 0 40 DJAB CC[C@H](C)c1ccc(-c2csc(NC(=O)C3CC3)n2)cc1 998601 CZVDNUOJHIDLHW-NSHDSACASA-N 300.427 4.672 0 40 DJAB CN(C)c1cc(CSc2ccccc2)nc(-c2ccccc2)n1 1383082 SUMDUJVPMFNBAC-UHFFFAOYSA-N 321.449 4.502 0 40 DJAB CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]12 1724514 YTYDBCHHXXGVEN-KYXNHBOGSA-N 316.485 4.515 0 40 DJAB biogenic COc1cccc(CCC(=O)c2cccc(C(F)(F)F)c2)c1 2516523 YFXHXYWJVOSMDM-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB CC(=O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)OC=O 3851390 LVMFSGRJDKFVAO-OGWHTMIXSA-N 308.462 4.530 0 40 DJAB CCOc1ccc(NC(=S)Nc2c(C)cc(C)cc2C)cc1 5637431 IPJJBHBFGMWEFK-UHFFFAOYSA-N 314.454 4.819 0 40 DJAB C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1cccs1 7792713 YLWCKXUSCMVRSY-HNNXBMFYSA-N 321.445 4.757 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)cc1C 8479753 GAPQCUWLBQOJIY-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB Clc1cc(Cl)cc(OCc2cc(-c3ccco3)on2)c1 15572281 IJSARQLYEQFDRZ-UHFFFAOYSA-N 310.136 4.820 0 40 DJAB Cc1ccc2oc(C(=O)Nc3cccc4cccnc34)c(C)c2c1 15835469 YIPXCKYFVRKHNM-UHFFFAOYSA-N 316.360 4.850 0 40 DJAB CN(Cc1ccc(F)c2cccnc12)[C@@H]1CCCc2ccccc21 29702582 BXWOZYUCQOIIRN-HXUWFJFHSA-N 320.411 4.883 0 40 DJAB CC(C)c1ccc(C(=O)CCC(=O)Nc2ccccc2F)cc1 49926786 MVKUXMLHACFMJG-UHFFFAOYSA-N 313.372 4.551 0 40 DJAB Cc1ccc(NC(=S)Nc2cc(Cl)ccc2C)c(F)c1 71326091 PREBORIXYPSWKX-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCOc1ccc(C(=O)NC2CCCCCCC2)cc1Cl 225805240 NXRGYROPHDNLNF-UHFFFAOYSA-N 309.837 4.581 0 40 DJAB c1ccc2nc(NCc3ccc(-c4ccncc4)cc3)ccc2c1 523513679 SJVIQZLGZYQWJB-UHFFFAOYSA-N 311.388 4.909 0 40 DJAB Cc1c2c(cc3c1[nH]c1ccccc13)C(C(F)(F)F)=NCC2 1870672 CXYKFXCBMJHMMK-UHFFFAOYSA-N 302.299 4.537 0 40 DJAB Fc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1 2696243 APSIZUWTBYCVEU-UHFFFAOYSA-N 318.395 4.851 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1Cl 6033840 FJVJETSVQOTEDG-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB C[C@@H](NC(=O)c1cccc(Oc2ccccc2)c1)c1ccccc1 6558213 OQFCJVOMWNFYCH-MRXNPFEDSA-N 317.388 4.970 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@H](C)Sc1ccccc1 7814240 FFXQIVAJCQUOPD-AWEZNQCLSA-N 313.466 4.931 0 40 DJAB CC(C)(C)CC(=O)Nc1ccccc1-c1nc2ccccc2[nH]1 12970990 QYEBGTZXHFZDBV-UHFFFAOYSA-N 307.397 4.605 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)ccc1F 51354433 KVEVTFYINWLXLQ-UHFFFAOYSA-N 316.229 4.628 0 40 DJAB O=C(NC1CCCC1)C1(c2cccc(Cl)c2)CCCCC1 58367873 MVHAFZHBYQPWSX-UHFFFAOYSA-N 305.849 4.601 0 40 DJAB CC(C)n1ncc2c1N=C(O)C[C@H]2c1cccc2ccccc12 71279327 WEVVKQCWUMSEFH-INIZCTEOSA-N 305.381 4.741 0 40 DJAB Cc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)ccc1F 71326158 DEUNHQMCKSMFRQ-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Fc1ccc(F)c(NC(=S)Nc2cccc(Cl)c2F)c1 71326194 ZUEXBGGDUBNJNY-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB CCN(CC)c1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 72212863 IZXIHGLBKWNPSF-HXUWFJFHSA-N 323.484 4.655 0 40 DJAB Cc1nc(SCc2ccccc2)ccc1[C@@H](O)c1ccccc1 72224495 UHWPUHHVZXAKTP-FQEVSTJZSA-N 321.445 4.764 0 40 DJAB CCCn1c(-c2cnn(C(C)(C)C)c2)nc2cc(Cl)ccc21 95352969 IGAVRMBQMLZNSB-UHFFFAOYSA-N 316.836 4.718 0 40 DJAB CC[C@H](C(=O)c1cc(Br)ccc1F)c1ccccc1 168427507 CPZQNJZXLQVIPH-ZDUSSCGKSA-N 321.189 4.965 0 40 DJAB CCCN(c1ccccc1Sc1ccccc1)[C@@H](C)C(=O)O 225004651 JRQAJVYWIDFVJA-AWEZNQCLSA-N 315.438 4.527 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1C 225530288 OMEIXOUGMZVSHY-INIZCTEOSA-N 323.436 4.588 0 40 DJAB CCN(C(=O)c1cc2cc(C)ccc2s1)[C@@H](C)c1cccnc1 585084898 LXVRHUOIFNYVBQ-AWEZNQCLSA-N 324.449 4.828 0 40 DJAB CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccccc1C(F)(F)F 1775995608 BDSXBGAYRHZNQZ-BETUJISGSA-N 324.346 4.810 0 40 DJAB Nc1ccc(Oc2cc(C(F)(F)F)ccc2Cl)cc1F 132390 VVWLENLWPZPQGB-UHFFFAOYSA-N 305.658 4.872 0 40 DJAB CSc1ccc(Sc2ccc(F)cc2CN(C)C)cc1 347226 IGZPJLCMIHDMGK-UHFFFAOYSA-N 307.459 4.760 0 40 DJAB CCC[C@@H]1C[C@H](C)C(=O)N2CCCc3c([nH]c4ccccc34)[C@@]12C 517853 AMKZPZBZAJMOGE-PDSXEYIOSA-N 324.468 4.614 0 40 DJAB O=C(Nc1ccccc1)Nc1sccc1OCc1ccccc1 1396547 PUNXFTMMNXDMBZ-UHFFFAOYSA-N 324.405 4.971 0 40 DJAB COc1ccc([C@H]2NN=C(c3ccccc3)S2)c2ccccc12 2987364 DFCPACBQEZAMNN-IBGZPJMESA-N 320.417 4.545 0 40 DJAB CCCCCc1cnc(-c2ccc(OC(F)(F)F)cc2)nc1 3204598 FITOPPBFJOAEPQ-UHFFFAOYSA-N 310.319 4.775 0 40 DJAB O=C(CCSCc1ccc(Cl)cc1)Nc1ccc(F)cc1 3232680 OUMXAFOQGGFEKA-UHFFFAOYSA-N 323.820 4.741 0 40 DJAB OC1=N[C@H](c2ccc(F)cc2)Nc2scc(-c3ccccc3)c21 4571807 KFBOGYUCSWJEKS-INIZCTEOSA-N 324.380 4.983 0 40 DJAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CCc2c[nH]c3ccccc23)C1 12896492 QIAHBQIVPBXZPK-IIBYNOLFSA-N 324.468 4.528 0 40 DJAB CCCN(Cc1ccccc1)C(=S)Nc1cccc(C)c1C 13636126 ROMRJAYEVSBOHA-UHFFFAOYSA-N 312.482 4.912 0 40 DJAB Cc1ccc(C(=O)N(C)C(c2ccccc2)c2ccccc2)s1 36751196 FKXDLAGFCDLPPQ-UHFFFAOYSA-N 321.445 4.918 0 40 DJAB Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 38754107 WVAGPURQJASCHO-OAQYLSRUSA-N 315.416 4.823 0 40 DJAB COc1ccccc1/C=C/C(=O)N[C@H](CC(C)C)c1ccccc1 44884718 LXFKMGGPMABLON-JKIKYLSZSA-N 323.436 4.612 0 40 DJAB CC(C)N1CCCC[C@H]1c1ccc(OCc2ccccc2)nc1 72212040 IMLQVXMELQTFGT-IBGZPJMESA-N 310.441 4.596 0 40 DJAB C[C@H](SC1=N[C@H](C)CS1)c1ccc(OC(F)F)cc1 89523428 NXDIYTKYIHESHN-BDAKNGLRSA-N 303.399 4.574 0 40 DJAB Cc1ccc(NC(=S)NCCCSC2CCCCC2)cc1 225589473 JWKCZLZTDBPZTA-UHFFFAOYSA-N 322.543 4.737 0 40 DJAB CCOC(=O)c1cnc2ccccc2c1Nc1ccc(CC)cc1 145488 SRKPWQDYWFZFJM-UHFFFAOYSA-N 320.392 4.718 0 40 DJAB Cc1cc(C)c(NC(=O)[C@H](C)Oc2ccccc2Cl)c(C)c1 3556360 KFAPJLJWTVFEKE-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB CCc1cccc(C)c1NC(=O)c1cccc(-n2cccc2)c1 5110291 JRPZFGGNQRGZPU-UHFFFAOYSA-N 304.393 4.600 0 40 DJAB CC[C@H](NC(=S)Nc1ccccc1F)c1ccc(C)cc1 7073909 CCYRFILVPGGEAV-HNNXBMFYSA-N 302.418 4.572 0 40 DJAB Cc1cc(C)cc(NC(=S)N[C@@H]2CCCc3ccccc32)c1 7529511 SAJMQGQOOSAAPA-GOSISDBHSA-N 310.466 4.667 0 40 DJAB CCc1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1 7995637 FGROQZRDTIAULR-UHFFFAOYSA-N 322.433 4.554 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)N[C@H]1C[C@H]2CC[C@@H]1C2 13716983 USJJCOFBIKHOIP-SCWSEQNSSA-N 319.448 4.513 0 40 DJAB CCCCC(=O)N1CC=C(c2c[nH]c3c(CC)cccc23)CC1 14084617 UFDFNTXAPAFEDR-UHFFFAOYSA-N 310.441 4.536 0 40 DJAB CSc1cccc(NC(=S)Nc2ccc(C)c(C)c2)c1 16212229 PUDYXQPEUCDWSR-UHFFFAOYSA-N 302.468 4.834 0 40 DJAB O=C(N[C@H]1CCc2ccccc21)c1cc(F)c(Cl)cc1Cl 16472319 MVVYOWIBACHZSQ-HNNXBMFYSA-N 324.182 4.550 0 40 DJAB CCC[C@@H](NC(=O)Cc1c(F)cccc1Cl)c1ccccc1 21928852 PEPRHCFAIHBWKP-QGZVFWFLSA-N 319.807 4.679 0 40 DJAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NC1CCCCCCC1 22509774 OOHPTIWFSFKASO-LJQANCHMSA-N 317.473 4.690 0 40 DJAB Fc1ccc([C@H]2CCCN2Cc2cccc3cccnc23)cc1 25445935 JEHNRMRTBJDQCK-LJQANCHMSA-N 306.384 4.711 0 40 DJAB Cc1ccc(C)c(-c2cn3cc(Br)c(C)cc3n2)c1 32508813 OBGZCVPOHCDUGN-UHFFFAOYSA-N 315.214 4.689 0 40 DJAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Sc1nc3ccccc3s1)C2=O 33632755 PBYUNFICKSTVJR-VMDBXTETSA-N 317.479 4.782 0 40 DJAB COc1cc(CNC2CCC(C)CC2)ccc1OC1CCCC1 36612296 QRCQNURKNVNFIJ-UHFFFAOYSA-N 317.473 4.685 0 40 DJAB C[C@H](NC(=O)[C@@H]1CCCc2ccccc21)c1cccc(Cl)c1 40058244 AQESSQZYXOTCLR-SCLBCKFNSA-N 313.828 4.637 0 40 DJAB C[C@@H](SCc1ccc(Cl)cc1Cl)C(=O)NC(C)(C)C 48381976 FWFKXTRBJKWUQX-SECBINFHSA-N 320.285 4.530 0 40 DJAB Clc1ccc(-c2nc3ccccc3[nH]2)c(Br)c1 73638137 CTDDQFRQSNMFKL-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB C[C@H](COc1cccc2ccccc12)CN1C[C@@H](C)C[C@H](C)C1 102674036 CNIUMNFDNVKUAK-BZSNNMDCSA-N 311.469 4.833 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)c2ccc(C)cc2Cl)cc1 225007269 KTKICBIENBAAOF-CYBMUJFWSA-N 301.817 4.702 0 40 DJAB COc1ccc2c(-c3oc4ccccc4c3C)cc(=O)oc2c1 491048 LCUUBIKVNNKALS-UHFFFAOYSA-N 306.317 4.523 0 40 DJAB biogenic COc1ccccc1N[C@@H](c1ccccc1)[C@H]1CCCCC1=O 3177659 KPNMCFGMTFNXLT-JXFKEZNVSA-N 309.409 4.608 0 40 DJAB O=C(Cc1cccc2ccccc12)N[C@H]1CCCc2ccccc21 3337828 NIDDFRTXRHCTGC-NRFANRHFSA-N 315.416 4.576 0 40 DJAB CC(C)(C)[C@H]1CCc2c(sc3nc(S)[nH]c(=S)c23)C1 3346444 UUJWCOHAPCQDIT-ZETCQYMHSA-N 310.513 4.794 0 40 DJAB CCC[C@]1(O)C[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@@H]1C 4992028 WIWFYRAALDRLRH-MQGJPIDWSA-N 323.480 4.972 0 40 DJAB Clc1cccc(Cl)c1COc1ccc(-c2nnco2)cc1 5460266 DYIGJGPTVQXHFG-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB CN(Cc1ccccc1)c1ncnc2sc3c(c12)CCCCC3 6881500 PNXSMLLGHKTGEP-UHFFFAOYSA-N 323.465 4.597 0 40 DJAB CCOc1cc(CNC2CCCCC2)cc(Cl)c1OCC 8253872 PSSKCCPMIJPKSW-UHFFFAOYSA-N 311.853 4.560 0 40 DJAB Cc1ccc(-n2c(SC(C)C)nc3ccccc3c2=O)c(C)c1 10211442 CKZNPPVXASCKDT-UHFFFAOYSA-N 324.449 4.503 0 40 DJAB Cc1ccc(C)c(NC(=O)Nc2cc(C)nn2C2CCCC2)c1 28305842 HZCGPEMAXPHFGS-UHFFFAOYSA-N 312.417 4.567 0 40 DJAB Cc1cc(C(=O)Nc2ccccc2N2CCCCCC2)c(C)o1 31097600 RGOBAFBVEZZMNS-UHFFFAOYSA-N 312.413 4.529 0 40 DJAB Fc1ccccc1CNc1ccc(Br)cc1Cl 36962806 LYKIQTYTCPLWOB-UHFFFAOYSA-N 314.585 4.854 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c1 64982233 YUVBXISFWWMXBS-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1cc(CN[C@H](C)c2sc(C(C)(C)C)nc2C)c(C)o1 89725744 WTFFWUXHAKMVFW-LLVKDONJSA-N 306.475 4.810 0 40 DJAB CC[C@H](NC(=O)CCc1ccccc1F)c1ccc(C)cc1C 225435034 OXKAQLPZXMYTSE-IBGZPJMESA-N 313.416 4.643 0 40 DJAB CC[C@@H](C)Oc1ccc(NC(=O)[C@](C)(CC(C)C)OC)cc1C 225608254 QUOXUXRRSBYUBC-BEFAXECRSA-N 321.461 4.562 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)CCCC3)c(C)c1 225629838 WWTUTBBKRAZVJT-MRXNPFEDSA-N 307.437 4.673 0 40 DJAB O=C(Sc1nc2cc3ccccc3cc2[nH]1)c1cccs1 409390348 CMTYMTYQXPSNGS-UHFFFAOYSA-N 310.403 4.710 0 40 DJAB CCN(CC)CCC(=O)c1ccc2c3ccccc3n(CC)c2c1 1710640 NYNWPBQZXYLUGH-UHFFFAOYSA-N 322.452 4.729 0 40 DJAB CCCCCCNC(=O)C1c2ccccc2Oc2ccccc21 2311244 SXDIJSFNDIRBKG-UHFFFAOYSA-N 309.409 4.621 0 40 DJAB Cc1ccc(CC(=O)Nc2cc(Cl)ccc2Cl)c(C)c1 5268109 RYDYBYFSZFCFPB-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB O=C1O[C@H](c2ccccc2)C(c2ccccc2)=C1c1ccccc1 5732112 KIEOMRYTVQSFBX-OAQYLSRUSA-N 312.368 4.896 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)CCSCc1ccccc1 7685268 OKGLTKHTRPVTJK-UHFFFAOYSA-N 319.857 4.910 0 40 DJAB CCc1cc(C(=O)N2CC=C(c3ccccc3)CC2)sc1C 12918976 VDORMSHOEIUNSB-UHFFFAOYSA-N 311.450 4.548 0 40 DJAB CC[C@@H](C)c1ccccc1NC(=O)COc1cccc(Cl)c1 13062809 WIUSTZVTHZGPRY-CYBMUJFWSA-N 317.816 4.871 0 40 DJAB O=C(Nc1ccc(F)c(F)c1F)Nc1cccc2ccccc12 19074906 COXPIYRCACPYCE-UHFFFAOYSA-N 316.282 4.901 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1cccc(C)c1C 20047932 GOANRSHCRTYWMP-MRXNPFEDSA-N 311.425 4.580 0 40 DJAB CCOc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1C 22250641 VCOLHXUJNYLUKL-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB c1ccc2oc(CSc3nnc(C4CCCCC4)o3)nc2c1 23263840 JWCLEAIBWMYDBG-UHFFFAOYSA-N 315.398 4.551 0 40 DJAB CCc1c(C(=O)c2[nH]c(C)c(C(C)=O)c2C)oc2ccc(C)cc12 25058650 IZLZBBYZEJUBQH-UHFFFAOYSA-N 323.392 4.682 0 40 DJAB O=C(O)c1sc(-c2ccccc2)cc1OCc1ccccc1 32625244 XAWMCAWSRFMDJA-UHFFFAOYSA-N 310.374 4.692 0 40 DJAB in-vitro Cc1ccc2nc(Cl)c(/C=C3/SC(=S)N=C3O)cc2c1 95350676 CZNJCRQWSCOQJP-IZZDOVSWSA-N 320.826 4.526 0 40 DJAB CC[n+]1c(/C=C/Nc2ccccc2)oc2ccc3ccccc3c21 102315748 BZPLUWXNYXSIGU-UHFFFAOYSA-O 315.396 4.976 0 40 DJAB CCCCOc1ccc2c(c1)c(C=O)c(C)n2Cc1ccccc1 217773698 QNGSEYIWGGURPD-UHFFFAOYSA-N 321.420 4.989 0 40 DJAB CCc1cccc(C)c1NC(=O)Cc1ccc(Cl)cc1F 225621471 UJTMGWQLDQLRGV-UHFFFAOYSA-N 305.780 4.531 0 40 DJAB O=C(Nc1ccccc1C(F)(F)F)c1c(F)cccc1Cl 263666 XBRAABGFNOKQCS-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB Cc1ccc(-c2nc3ccc(C)cn3c2NC2CCCC2)cc1 412111 COCCCFYFUPVGSK-UHFFFAOYSA-N 305.425 4.973 0 40 DJAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)NC(C)(C)C)c2c1 494516 WVKJONYSENPSDB-UHFFFAOYSA-N 318.420 4.739 0 40 DJAB Cc1nc2ccccc2nc1OCc1ccc(Cl)c(Cl)c1 529635 CUNMYRNNPDOJPO-UHFFFAOYSA-N 319.191 4.824 0 40 DJAB Cc1ccccc1CSc1cc2c(nn1)-c1ccccc1CC2 1390181 OYZHDHWXHVKPTO-UHFFFAOYSA-N 318.445 4.843 0 40 DJAB COc1cccc(CCC(=O)c2ccccc2C(F)(F)F)c1 2516522 ZXPKTJGHJXNKHE-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB O=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1 2527575 SSGYGWNCKOBNHV-UHFFFAOYSA-N 319.204 4.599 0 40 DJAB O=C(Nc1ccccc1F)c1cccc(Oc2ccccc2)c1 3348314 HRIXXPPPIGOBSP-UHFFFAOYSA-N 307.324 4.870 0 40 DJAB CCCC[C@@H](CC)C(=O)Nc1nc2ccc(OCC)cc2s1 4659251 YPRLVUMHIXBECN-GFCCVEGCSA-N 320.458 4.850 0 40 DJAB CCCCNCc1cccc(OCC)c1OCc1ccccc1 7261735 OUKOFDMEXWJTPP-UHFFFAOYSA-N 313.441 4.554 0 40 DJAB Cc1ccc(CNCc2ccccc2OCc2ccccc2)cc1 7525154 KIIAZOHGKLUAHH-UHFFFAOYSA-N 317.432 4.864 0 40 DJAB Cc1cc2nc(N[C@@H](C)c3ccc(F)cc3)c3ccccc3n2n1 7779328 PAJVNBKWGGLFRO-ZDUSSCGKSA-N 320.371 4.503 0 40 DJAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 8579574 ORNBQBCIOKFOEO-KEDMDAKRSA-N 316.485 4.515 0 40 DJAB biogenic,in-vivo COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1C 9140049 SAYTUEUAUXPNBN-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB C[C@H]1C[C@@H]1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 16303311 QOMGIXVWKMTGDT-FZMZJTMJSA-N 301.773 4.727 0 40 DJAB C[C@H](NCc1ccc(-c2ccccc2)cc1)[C@H](O)c1ccccc1 19872176 NATUZEAPAOKDTI-JTSKRJEESA-N 317.432 4.565 0 40 DJAB Cn1cccc1[C@@H]1CCCCCN1C(=O)c1cc2ccccc2o1 40046880 XTJQMTYCBUBWKV-KRWDZBQOSA-N 322.408 4.529 0 40 DJAB Clc1cc(-c2ccccc2)ccc1OCC[C@H]1CCCNC1 42770752 YGKGOISTVBFIEP-OAHLLOKOSA-N 315.844 4.776 0 40 DJAB Cc1ccc(C[C@H]2C(=O)N(c3ccccc3)c3ccccc32)cc1 101014321 QITRFHHAMFPZKM-HXUWFJFHSA-N 313.400 5.000 0 40 DJAB CC[C@H](NC(=O)c1cccc(Cl)c1)c1ccc(OC)c(C)c1 225813439 AYMSSBLBXXSUMC-INIZCTEOSA-N 317.816 4.538 0 40 DJAB CC[C@@H](C)c1ccccc1NC(=O)c1cc(N)ccc1Cl 226265178 YQBFEWBDKZKJLV-LLVKDONJSA-N 302.805 4.688 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@@H]2CCC[C@@H](C)[C@@H]2C)c1 230486494 IPKDNEZGQOVLQF-OWCLPIDISA-N 318.461 4.956 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2ccc(F)cc2[C@H](C)CC1(C)C 260613214 DSFWSIBZQZZDPD-DYVFJYSZSA-N 321.436 4.650 0 40 DJAB c1ccc2c(c1)nnn2CNc1ccc(C2CCCCC2)cc1 44836 LNTVGBWAWIKGKA-UHFFFAOYSA-N 306.413 4.549 0 40 DJAB O=C(Cc1cccc2ccccc12)Nc1ccc(F)c(Cl)c1 1000815 VWNWJDZNKXIRBM-UHFFFAOYSA-N 313.759 4.814 0 40 DJAB CSc1cccc(NC(=O)/C=C/c2ccccc2Cl)c1 3548813 NBDZHNWNGMTBGT-MDZDMXLPSA-N 303.814 4.714 0 40 DJAB CCCCCC1COC(c2ccc(Br)cc2)OC1 4060390 PTIXZQLHAOJXKF-UHFFFAOYSA-N 313.235 4.691 0 40 DJAB O=C(O)/C=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1 11946874 DYACJDUAFCCZKF-SOFGYWHQSA-N 323.175 4.670 0 40 DJAB COc1ccc(CNc2cccc(C)c2C)cc1Br 35038520 QRXBZPCZVZWNDH-UHFFFAOYSA-N 320.230 4.687 0 40 DJAB c1csc(-c2nc(CN3CCC[C@@H]3C3CCCCC3)co2)c1 48324834 GIULYZIRLQKQDX-MRXNPFEDSA-N 316.470 4.948 0 40 DJAB C[C@@H](N[C@H](CCCO)c1ccccc1)c1ccc(Cl)s1 95968365 FVEZKNAYLZWNMC-TZMCWYRMSA-N 309.862 4.566 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@@H](C)Sc1ccc(C)cc1 223438375 QXXUGFJMQRHCBE-CVEARBPZSA-N 307.503 4.808 0 40 DJAB Cc1ccc2cc(C(=O)N3CCC[C@H](C4CCC4)CC3)ccc2n1 1583113262 LJISUFOKQDHOCH-KRWDZBQOSA-N 322.452 4.586 0 40 DJAB COc1ccccc1OC(=O)c1sc2ccccc2c1Cl 38457 JBYJQNJCJNRXIO-UHFFFAOYSA-N 318.781 4.783 0 40 DJAB Cc1ccc([C@@H]2N(C)c3ccccc3-c3nc4ccccc4n32)o1 203655 IEQJTPVFFBPVML-HXUWFJFHSA-N 315.376 4.601 0 40 DJAB Cc1nn(-c2cccc(Cl)c2)c(N)c1-c1ccc(Cl)cc1 2508490 DWQOEPNWYHNJKN-UHFFFAOYSA-N 318.207 4.737 0 40 DJAB CCN(C(=O)c1cc(C)ccc1C)c1nc2c(C)cccc2s1 3407399 RVVNGNPMDUSIKJ-UHFFFAOYSA-N 324.449 4.888 0 40 DJAB O=C(NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 4690858 LMBOCAMGMCATGG-UHFFFAOYSA-N 321.807 4.937 0 40 DJAB CCC[C@@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(C)O 4889101 BRKDPSAOJQTDPB-PLACYPQZSA-N 309.453 4.630 0 40 DJAB CCCCCCOC(=O)C[C@@H](c1ccccc1)N1CCCCC1 5973045 WTQQCGXMPQXPMY-IBGZPJMESA-N 317.473 4.727 0 40 DJAB O=C(OCc1ccccc1F)c1ccccc1Nc1ccccc1 6045608 RWIYXVCCZFTUGT-UHFFFAOYSA-N 321.351 4.926 0 40 DJAB CCc1cccc(C)c1NC(=O)c1ccc(C(F)(F)F)cc1 6543996 OVLNPIWWMSVRDY-UHFFFAOYSA-N 307.315 4.829 0 40 DJAB Cc1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(C)c1 6922373 PXGGAAQQESPGFE-NEFAXPCMSA-N 311.469 4.638 0 40 DJAB Cc1c(Cl)cccc1NC(=O)Cn1c(C)cc2ccccc21 6964445 KVNISCNDXFYUEJ-UHFFFAOYSA-N 312.800 4.550 0 40 DJAB O=C(c1ccc2ccccc2c1)N1CCC[C@@H]1c1ccccc1 9894968 IWAGZLCRRKUMMN-HXUWFJFHSA-N 301.389 4.817 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1cccnc1 11512508 QGKIRLAZDKFKEN-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB CC[C@@H]1Sc2sc(=S)sc2S[C@H](CC)C1=O 12419069 KMVDXKMWBUTTGW-OLQVQODUSA-N 308.540 4.863 0 40 DJAB CC1CCC(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)CC1 20988689 HUINMAQCVGAYHB-MBHSVXNSSA-N 311.878 4.516 0 40 DJAB Cc1ccc(CCC(=O)Nc2ccc(F)cc2C)cc1Cl 24694423 KDPLJBUEADJJLX-UHFFFAOYSA-N 305.780 4.667 0 40 DJAB CC(C)c1nnc(S[C@H]2CCCc3ccccc32)n1C1CC1 32931642 IBBLPVSIZMUNRZ-INIZCTEOSA-N 313.470 4.906 0 40 DJAB COc1ccc(NC(=O)c2cc3cccc(C)c3o2)cc1Cl 41306760 CHGKXZADCFKERZ-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB C[C@@H]1CCCN(Cc2c(-c3ccc(F)cc3)[nH]c3ncccc23)C1 57762043 FQSIKOKBKCRFEU-CQSZACIVSA-N 323.415 4.601 0 40 DJAB C/C=C(/CC[C@@H]1NCCc2c1[nH]c1ccccc21)[Si](C)(C)C 195441661 MWWNDHSQBOESHH-BLCJYSFRSA-N 312.533 4.959 0 40 DJAB CCSc1ccccc1C(=O)N[C@H](C)c1ccc(C)c(C)c1 219650666 DQDXXOPFCQZTIY-OAHLLOKOSA-N 313.466 4.906 0 40 DJAB CCOc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2)cc1Cl 223864988 SDDHNGTVIQWJKC-CYBMUJFWSA-N 317.816 4.538 0 40 DJAB CCCCOc1ccc(NC(=O)[C@@](C)(CCC)OCCC)cc1 225737509 YIVZVNIQLWIJNT-LJQANCHMSA-N 321.461 4.789 0 40 DJAB Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O 95324 CPIDBCGNLZQUOH-UHFFFAOYSA-N 308.308 4.962 0 40 DJAB O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(F)cc1 175384 AVZOCUMHPWMZKR-UHFFFAOYSA-N 322.364 4.841 0 40 DJAB Cc1ccc(-c2csc3ncn(C4CCCCC4)c(=O)c23)cc1 1987114 BZWIDSYPFNFFCK-UHFFFAOYSA-N 324.449 4.939 0 40 DJAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(C(F)(F)F)cc1 3334593 MNACTHPRRODADC-INIZCTEOSA-N 319.326 4.513 0 40 DJAB CCCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12 5463930 MAQMBLHSANNWGK-UHFFFAOYSA-N 318.420 4.822 0 40 DJAB CCNCc1c(OCc2ccccc2F)ccc2ccccc12 8227115 VJWPKXMJGJAICO-UHFFFAOYSA-N 309.384 4.667 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)-c2ccccc2C3)o1 12694549 OJGSLNVYJAKKEU-ZHACJKMWSA-N 315.372 4.811 0 40 DJAB O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1cccc(F)c1 22906775 GUNGZQSZNHKDBI-UHFFFAOYSA-N 303.336 4.649 0 40 DJAB CCCCCCN1CSC(=S)N(CCCCCC)C1 31628060 GCKQJSDLNOEUFP-UHFFFAOYSA-N 302.553 4.698 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)[C@H](C)Oc1cccc(C)c1C 31664489 VUFNLNUXAUCNAY-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB COc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1F 32285294 OHLZJGFCOLTVJJ-UHFFFAOYSA-N 318.348 4.841 0 40 DJAB Cc1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2 139249562 UWIAZCHVMPFABJ-UHFFFAOYSA-N 304.846 4.610 0 40 DJAB Cc1cc(C)c(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)c1 408818296 PJXBJDJKUWNTRR-BOPFTXTBSA-N 323.417 4.853 0 40 DJAB C[C@H]1CC(C)(C)N(C(=O)NC2CCCCC2)c2ccccc21 169707 GMASTSYOTFRXKZ-AWEZNQCLSA-N 300.446 4.821 0 40 DJAB Cc1c(C(=O)Nc2nccs2)oc2c1ccc1ccccc12 2652444 RGVCKBIEWPNAIJ-UHFFFAOYSA-N 308.362 4.603 0 40 DJAB Clc1ccc(COc2ncnc3ccccc23)c(Cl)c1 2663857 SQMNTZQXAYLLDY-UHFFFAOYSA-N 305.164 4.516 0 40 DJAB C[C@H]1C[C@H](C)CC2(C1)Nc1ccccc1C(=O)N2c1ccccc1 5798618 MCFXJQPYYSUTSK-HOTGVXAUSA-N 320.436 4.911 0 40 DJAB Cc1ccc2[nH]c(SCCCC(=O)c3ccccc3)nc2c1 12531670 HOMPLPLLHPPOEZ-UHFFFAOYSA-N 310.422 4.627 0 40 DJAB CC(C)(C)c1ccc2[nH]c(=O)c(CNc3ccc(F)cc3)cc2c1 13561314 DCIMRRABEUKDAE-UHFFFAOYSA-N 324.399 4.577 0 40 DJAB Cc1ccccc1-c1noc(Cc2ccc(Cl)c(Cl)c2)n1 14241884 ZOUGIZVGPOHAGC-UHFFFAOYSA-N 319.191 4.943 0 40 DJAB Cc1ccc(-c2nc3ccccc3c(=O)n2C2CCCCC2)cc1 20799268 KYTRXRFDAPPLGA-UHFFFAOYSA-N 318.420 4.877 0 40 DJAB Cc1cccc(C)c1NC(=O)CCSc1ccccc1F 21675539 JQMSUCDNXGSTIZ-UHFFFAOYSA-N 303.402 4.563 0 40 DJAB O=C(NCCSCc1ccccc1)c1cccc2ccccc12 21930847 PAHIFCOLSGLMIS-UHFFFAOYSA-N 321.445 4.503 0 40 DJAB Fc1ccc(/C=C2/CCC[C@@H]3C2=NN[C@@H]3c2ccc(F)cc2)cc1 33906400 MYPOZLOTBKKEHR-SZADQMHOSA-N 324.374 4.849 0 40 DJAB COc1ccc(Nc2nc(-c3ccccc3)cs2)cc1OC 35682845 BGENIHJDVWBWAX-UHFFFAOYSA-N 312.394 4.571 0 40 DJAB Clc1nc(-c2ccsc2)nc2sc3c(c12)CCCC3 36825809 NTQDLGSYJCGYCE-UHFFFAOYSA-N 306.843 4.952 0 40 DJAB in-vitro Cc1ccc(Cl)c2c(Nc3cccc(C(=O)O)c3)ccnc12 53994885 FSVSNHPUZXTPLY-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB C[C@@H](CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)C1CC1 70040773 SXBLAEJDSFMTSR-KKSFZXQISA-N 319.448 4.597 0 40 DJAB Cc1ccc(N(Cc2ccccc2)Cc2nc(C(C)C)no2)cc1 84150446 UMJARAYMVHZSNL-UHFFFAOYSA-N 321.424 4.708 0 40 DJAB CCCC[C@H](CC)CNC(=O)CCSc1ccc(C)cc1 223440785 CSOVZGKUMJSAOO-INIZCTEOSA-N 307.503 4.810 0 40 DJAB CCSc1ccccc1C(=O)NC(C)(C)Cc1ccccc1 223509905 CFWVYDXBMURQNO-UHFFFAOYSA-N 313.466 4.550 0 40 DJAB O=C(O)c1cn(Cc2ccc3ccccc3c2)c2ccccc12 225686767 OCUYRDZFWBLNCV-UHFFFAOYSA-N 301.345 4.541 0 40 DJAB COC1CCC(CCN[C@@H](C)Cc2ccccc2SC)CC1 544599744 MERGCGCKKZOSAN-HJOIGYKYSA-N 321.530 4.524 0 40 DJAB CCc1nc2ccccc2c(C(=O)Nc2ccc(C)cc2)c1C 411442 OWAOBOUTHKZWMJ-UHFFFAOYSA-N 304.393 4.666 0 40 DJAB Cc1ccc([C@@H]2SC(=O)N=C3C2=C(O)c2ccccc23)cc1 1278349 ZDYIFDRXCQNIBH-KRWDZBQOSA-N 307.374 4.675 0 40 DJAB FC(F)(F)Oc1cc(Cl)c(Br)c(Cl)c1 2529884 CAAJZKZQEJSRJO-UHFFFAOYSA-N 309.896 4.655 0 40 DJAB CCCN(CCC)c1ncnc2sc(-c3ccccc3)cc12 6541589 OUPLMLOONSLAJB-UHFFFAOYSA-N 311.454 4.985 0 40 DJAB CSc1cccc(NC(=O)CCCOc2cccc(C)c2)c1 7653631 PFTZUDDCULIAEJ-UHFFFAOYSA-N 315.438 4.515 0 40 DJAB O=C(CSc1ccc2ccccc2n1)c1cc2ccccc2o1 10962548 LZVHSBCRDRJUPA-UHFFFAOYSA-N 319.385 4.956 0 40 DJAB CCCCOc1ccc(NC(=O)CCCC)c2cccnc12 15841134 BGTACLPBQAXBIT-UHFFFAOYSA-N 300.402 4.542 0 40 DJAB CCOc1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)cc1 19179770 RGJWBSLCWRKGEK-UHFFFAOYSA-N 315.756 4.737 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)NC1CCCCCCC1 20451276 BBZSVCXJMHVJHO-GOSISDBHSA-N 317.473 4.690 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(C)ccc1C 22520216 UQFWQLILKFODKV-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB COc1ccc(CN[C@H](C)c2cccc3ccccc23)c(OC)c1 22787539 PNYXMFBAZQFVCE-OAHLLOKOSA-N 321.420 4.708 0 40 DJAB CCCCc1nn2cc(-c3ccc(OC(C)C)cc3)nc2s1 28540024 WAXCKAFKPIWNBE-UHFFFAOYSA-N 315.442 4.588 0 40 DJAB CC(C)(C)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1 33617520 ZVSBCADLMWJDDM-UHFFFAOYSA-N 308.425 4.574 0 40 DJAB COc1ccc(C(=O)Nc2cccc3ccccc23)cc1Cl 40114239 QCTYVDCRMPOYLT-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB COc1ccc2cc([C@@H](C)C(=O)Nc3cccc(F)c3)ccc2c1 68755619 JRMGKNZTUXCUBQ-CYBMUJFWSA-N 323.367 4.730 0 40 DJAB Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)OC(=O)[C@@H]1C[C@@H]1C 84064645 QDFZTUJCVDMTAP-NURSFMCSSA-N 319.401 4.518 0 40 DJAB OC1=NC(=S)S/C1=C\c1sc2ccccc2c1Cl 96883957 FEQBNZOZANPZEU-UITAMQMPSA-N 311.840 4.884 0 40 DJAB CC(C)(C)[C@H]1CCc2c(sc3[nH]c(=S)sc(=N)c23)C1 102486573 BTKACNRFFTWMJT-ZETCQYMHSA-N 310.513 4.651 0 40 DJAB Nc1cc(-n2ccc3ccc(Cl)cc32)cc(C(F)(F)F)c1 199765594 NFDHAPUKTWHHLI-UHFFFAOYSA-N 310.706 4.885 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@H](CC)Oc1cccc(C)c1C 224466473 DGJVFTYMUVVYBN-ROUUACIJSA-N 319.489 4.793 0 40 DJAB Cc1cccc([C@@H](NC(=O)Cc2cccs2)c2ccccc2)c1 225813943 YVIDWEIEZCKKAK-FQEVSTJZSA-N 321.445 4.505 0 40 DJAB O=C(NC1(c2ccc(Cl)cc2)CCCC1)c1cccc(F)c1 1536569097 IVWQRMDDBXJFRE-UHFFFAOYSA-N 317.791 4.678 0 40 DJAB O=C(Nc1ccc(C(F)F)cc1)c1[nH]ccc1-c1ccccc1 1598322875 SXIOIXDDEJGODH-UHFFFAOYSA-N 312.319 4.872 0 40 DJAB Cc1ccc(-c2cc(C(=O)NCC(C)C)c3ccccc3n2)cc1 68219 HJCGRJGFGTYTOW-UHFFFAOYSA-N 318.420 4.596 0 40 DJAB CCCOc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1 2050731 LCYDULXKKVCMOU-UHFFFAOYSA-N 306.361 4.848 0 40 DJAB O=C(O)CCCCCC(=O)c1cccc(Oc2ccccc2)c1 2580003 SYFGSXSIMQIKII-UHFFFAOYSA-N 312.365 4.697 0 40 DJAB CCN(CC)C(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 2749090 PDNDQRSQUWCPNC-UHFFFAOYSA-N 318.420 4.692 0 40 DJAB O=C(Cc1ccsc1)Nc1ccc(Oc2ccccc2)cc1 3370087 XRBSRXBREONSLB-UHFFFAOYSA-N 309.390 4.722 0 40 DJAB Fc1ccc(-c2nnc(SCc3ccccc3Cl)o2)cc1 3377727 HJGHCOXHVVORRT-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB CCCCCC[C@H]1OC[C@]2(COC(C)=O)[C@@H](C)C=C(C)[C@H]1[C@H]2C 4027015 AJARVPVQKHTUGJ-GRLGQGAKSA-N 322.489 4.753 0 40 DJAB COc1ccccc1CC(=O)Nc1ccc(-c2ccccc2)cc1 5634493 WXTVKAZEHGXZGJ-UHFFFAOYSA-N 317.388 4.543 0 40 DJAB O=C(N[C@@H](c1ccccc1)C1CC1)c1cc(Cl)ccc1Cl 11203884 ASQUHGCCWXCBNX-INIZCTEOSA-N 320.219 4.875 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](C)Oc1cc(C)ccc1C 13710610 WJKSBAXDYFYDBG-INIZCTEOSA-N 311.425 4.580 0 40 DJAB CC(=O)Nc1ccc2nc(-c3ccc(C(C)(C)C)cc3)oc2c1 21127441 DGULHLUZGJJQBT-UHFFFAOYSA-N 308.381 4.751 0 40 DJAB Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1 30872903 XBKFSDCIHJUGRE-OAQYLSRUSA-N 315.416 4.823 0 40 DJAB CCc1ccccc1NC(=O)N1CCCC[C@H]1Cc1ccccc1 58323204 BUYVOWBPCPXNCI-IBGZPJMESA-N 322.452 4.878 0 40 DJAB O=C(Oc1ccccc1-c1ccccc1)c1ccc2c(c1)COC2 64791389 OBEDJYWJSXHFHG-UHFFFAOYSA-N 316.356 4.603 0 40 DJAB Cc1nc(CN(Cc2ccccc2)[C@H](C)C2CC2)sc1C 78970988 ADRNMTBUNODNOL-CQSZACIVSA-N 300.471 4.561 0 40 DJAB O=C1c2ccccc2Cc2ccc3cc(Br)ccc3c21 87492719 UERYBEVVCAKTGH-UHFFFAOYSA-N 323.189 4.738 0 40 DJAB Fc1cccc(Cl)c1OCc1cccc(Br)c1 212587962 PHKQJGBZLIMMKD-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CC1(C)[C@@H](C(=O)Oc2ccc(N=O)cc2)[C@@H]1C=C(Cl)Cl 255189995 UHRUFDVBVSUUDG-CMPLNLGQSA-N 314.168 4.581 0 40 DJAB Cc1ccccc1NCC(=O)c1ccc2c(c1)Cc1ccccc1-2 408723820 RFNXRJKHIXPUGP-UHFFFAOYSA-N 313.400 4.861 0 40 DJAB C[C@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1cscn1 537394569 NGQPJKKFDZYUCR-ZDUSSCGKSA-N 320.421 4.631 0 40 DJAB CCC(=O)c1ccc(OCc2ccc(Br)cc2)cc1 566904 XSVIPDUNLOHZOB-UHFFFAOYSA-N 319.198 4.621 0 40 DJAB CCn1c2ccccc2c2cc(NC(=O)N3CCCCC3)ccc21 1579275 LJLWDNZNAGXRLV-UHFFFAOYSA-N 321.424 4.832 0 40 DJAB Cc1ccc(O)c(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 4666376 LVSHMMKOFVRCFS-HNNXBMFYSA-N 311.425 4.641 0 40 DJAB c1ccc(-c2cc(CSc3nc4ccccc4[nH]3)no2)cc1 7221219 BUGJWHMXYWVHCT-UHFFFAOYSA-N 307.378 4.510 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1ccc(N2CCCC2)cc1 7383235 LJQGZAHYBCYFJK-UHFFFAOYSA-N 314.816 4.501 0 40 DJAB CC(=O)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 9141364 LTRJEWVBYMHMJD-UHFFFAOYSA-N 321.163 4.760 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cccc(F)c1 9141818 MHVMAYOIYATVRU-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB C[C@H](CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12)CC(=O)O 13402425 FVXAJZRADGVLQM-CTZQRVGRSA-N 322.489 4.649 0 40 DJAB biogenic,in-vitro Cc1ccc([C@H](NC(=O)Nc2ccccc2)c2ccccc2)cc1 18175638 YEIOQNZLBUBMON-HXUWFJFHSA-N 316.404 4.906 0 40 DJAB COc1ccc(C)cc1NC(=O)c1ccccc1SC(C)C 20612798 AGEDEPFXAGEFON-UHFFFAOYSA-N 315.438 4.756 0 40 DJAB CCCCCc1ccc(NC(=O)c2ccc[nH]c2=S)cc1 24716252 CEBRNTWZOKLBFL-UHFFFAOYSA-N 300.427 4.729 0 40 DJAB O=C1C[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)C1 31720492 RPLOEIIZAYQBAW-IRXDYDNUSA-N 320.219 4.728 0 40 DJAB CCC(CC)[C@@H](NC(=O)CCc1cccs1)c1ccccc1 32915562 NPKINDYVRZOUNW-LJQANCHMSA-N 315.482 4.974 0 40 DJAB CC(C)(c1ccccc1)c1ccc(OCC[C@@H]2CCCNC2)cc1 42773136 ZQPHSNSNUCMIRV-SFHVURJKSA-N 323.480 4.781 0 40 DJAB in-vitro Cc1c(Cl)ccc2c(Nc3ccc(C(=O)O)cc3)ccnc12 45928665 DXJQDXQCLHSVRH-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB c1coc(-c2nc(CNCc3cccc4ccccc34)cs2)c1 63775758 POBCUGWHOQFXCT-UHFFFAOYSA-N 320.417 4.846 0 40 DJAB COc1ccc(-c2cc(Cl)nc(-c3ccc(F)cc3)n2)cc1 78401206 DNQXAPLQSBIWDO-UHFFFAOYSA-N 314.747 4.612 0 40 DJAB O=C(c1ccccc1Cl)c1nccc2c1[nH]c1ccccc12 90494735 PGBRWDIOAWHWOX-UHFFFAOYSA-N 306.752 4.601 0 40 DJAB C1=C[C@@H]2[C@H](C1)[C@@H]1N=N[C@@H]2[C@@H]2[C@@H]3C[C@H](Sc4ccccc4)[C@H](C3)[C@@H]12 101167791 GRLFBTVITHDOBB-YPZOLLENSA-N 322.477 4.828 0 40 DJAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1F)c1ccccc1 222677252 NRCWUZHEHASQRF-QGZVFWFLSA-N 319.807 4.996 0 40 DJAB Cc1ccc(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1C 223449746 RSGSSYXPTYNWPP-SFHVURJKSA-N 309.453 4.649 0 40 DJAB O=C(NCC1=CCCCC1)c1ccccc1CCc1ccccc1 224279076 LOUQLEJGNKOZNY-UHFFFAOYSA-N 319.448 4.702 0 40 DJAB CCCCOc1ccc(NC(=O)[C@](C)(CCCC)OCC)cc1 225697986 VBDPRZGIDBIJMA-IBGZPJMESA-N 321.461 4.789 0 40 DJAB Cc1c(N)cccc1C(=O)c1ccc2c(c1)oc1ccccc12 226297207 OKMKQTGBAMRWFX-UHFFFAOYSA-N 301.345 4.708 0 40 DJAB CC1CCN(CC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1 3538720 FKBSRPMENNIZGU-UHFFFAOYSA-N 316.489 4.604 0 40 DJAB O=C(Nc1cccc(F)c1)c1ccccc1CCc1ccccc1 5603078 LCTPJVZYVPSAOB-UHFFFAOYSA-N 319.379 4.863 0 40 DJAB Cc1ccc(CSc2nnc(/C=C/c3ccccc3)o2)cc1 6211938 IQNVNDSGHAWVBW-VAWYXSNFSA-N 308.406 4.841 0 40 DJAB Cc1c(Cl)cccc1NC(=S)N[C@H]1CCC[C@H](C)[C@@H]1C 6604425 DPYRJFZIQUZJST-MJVIPROJSA-N 310.894 4.760 0 40 DJAB O=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Cl)c(Cl)c1 6925811 HFGBGXHDTDVYAH-AXFHLTTASA-N 313.228 4.551 0 40 DJAB O=C(/C=C/c1sc2ccccc2c1Cl)Nc1nccs1 8060550 TYZLOHYVPOOHSG-AATRIKPKSA-N 320.826 4.663 0 40 DJAB Cc1cccc(NC(=O)CCc2ccc(-c3ccccc3)o2)c1 11689909 OEUXWDOMBTYGKH-UHFFFAOYSA-N 305.377 4.826 0 40 DJAB Nc1cc(Br)ccc1Oc1ccc(F)c(Cl)c1 14630982 UXAHPDZDSVBZJF-UHFFFAOYSA-N 316.557 4.616 0 40 DJAB CC(C)NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 17300664 ZJQLMWROOIIYCL-UHFFFAOYSA-N 319.857 4.771 0 40 DJAB CCCCCC(=O)Nc1ccc(-c2ccc(CO)o2)c(Cl)c1 20136652 OWXCYAPDCUCNFB-UHFFFAOYSA-N 321.804 4.611 0 40 DJAB O=C(CCc1c[nH]c2ccccc12)N1CCC[C@@H]1c1ccsc1 48251660 TYRPAVILZZUXGA-GOSISDBHSA-N 324.449 4.526 0 40 DJAB COc1ccc2oc(/C=C/C(=O)Nc3ccc(C)c(C)c3)cc2c1 67340013 OCSIIEOKWNALPY-VQHVLOKHSA-N 321.376 4.710 0 40 DJAB Clc1ccc(-c2nc(Cl)cc(-c3cccnc3)n2)cc1 73695402 YXYVZQQVXSUPGW-UHFFFAOYSA-N 302.164 4.512 0 40 DJAB C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118925858 DYVGYXXLXQESJE-XPLLOJBJSA-N 318.501 4.595 0 40 DJAB in-vitro Cc1ccc(CC(=O)NCCCc2ccc(C(C)C)cc2)c(C)c1 223759789 GIDPUYRDMOAOSS-UHFFFAOYSA-N 323.480 4.718 0 40 DJAB O=C(c1ccc(-c2ccccc2)cc1)C(F)(F)Br 575357834 VEROUABQGJZUGN-UHFFFAOYSA-N 311.125 4.524 0 40 DJAB Cc1cc(C)cc(NC(=O)CCCOc2ccc(C)cc2C)c1 1913878 XEZRHFBLRBWXCP-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB Cc1c(-c2ccc(O)cc2)c(=O)oc2c(Cl)cc(Cl)cc12 2573875 WAIRBYPOHZZIHZ-UHFFFAOYSA-N 321.159 4.781 0 40 DJAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1 3349486 DLGLNLARRBBPHG-UHFFFAOYSA-N 314.816 4.501 0 40 DJAB O=C(Nc1cccc(Cl)c1)Sc1nc2ccccc2o1 5605048 XJCKRWOJYAGNPM-UHFFFAOYSA-N 304.758 4.805 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1csc(-c2cccs2)n1 12790772 VFRSKCWMHLYZCV-UHFFFAOYSA-N 320.826 4.777 0 40 DJAB Cc1ccc([C@@H](NC(=O)Nc2ccccc2)c2cccs2)cc1 12988478 WPWIJFNEQLAYTF-GOSISDBHSA-N 322.433 4.968 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccc(F)cc2Cl)c1 13021840 RPUOOSWRTXDPJQ-LBPRGKRZSA-N 321.779 4.502 0 40 DJAB Cc1ccc(-c2n[nH]c(Nc3ccc(Cl)cc3)n2)cc1Cl 20411700 KIEOCQKTISKJMK-UHFFFAOYSA-N 319.195 4.831 0 40 DJAB Cc1[nH]c2ccc(C(=O)N3CCC[C@H]3c3cccs3)cc2c1C 22131697 FGWLTBJIUYREME-KRWDZBQOSA-N 324.449 4.824 0 40 DJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1C 22511689 PZGHJBZCBYPOIH-MRXNPFEDSA-N 321.779 4.584 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccccc2Cl)c(C)c1 22533307 OXVFFKSZMUYRMW-SLZMIMFISA-N 313.828 4.847 0 40 DJAB Fc1ccc(NC(=S)Nc2cccc(Cl)c2F)c(F)c1 48416027 RKPDEUMXVNUDND-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB Cc1c(C(=O)O)cccc1-c1ccc(OCc2ccccc2)cc1 65355212 KNYLQCMOFSXLSP-UHFFFAOYSA-N 318.372 4.939 0 40 DJAB CC(C)c1cccc(NC(=S)N2CCCc3ccccc32)c1 72332230 MHUNFSSWMLYMRW-UHFFFAOYSA-N 310.466 4.960 0 40 DJAB CCOc1cccc(NC(=S)N[C@H](CC)c2ccccc2)c1 225481036 VPLDQLPVKZGXNJ-QGZVFWFLSA-N 314.454 4.523 0 40 DJAB Cc1ccccc1[C@@H](NC(=S)Nc1ccccc1F)C(C)C 225760444 SKKNJDZOKNLXEZ-KRWDZBQOSA-N 316.445 4.818 0 40 DJAB CC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)c(Cl)c1 228963628 DEWADHUEGGADAF-UHFFFAOYSA-N 311.687 4.586 0 40 DJAB c1ccc(-c2ccc(CN[C@@H]3CCCNc4ccccc43)o2)cc1 571959512 CAVPOYTYZXPGJF-HXUWFJFHSA-N 318.420 4.983 0 40 DJAB O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)C1CC1 1518426 JENCEYJGVXMQBR-UHFFFAOYSA-N 320.417 4.826 0 40 DJAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(C(C)C)cc1 5126492 KLZOIXHHWLJICL-UHFFFAOYSA-N 323.845 4.573 0 40 DJAB O=C(Nc1nc2ccccc2[nH]1)c1sccc1-c1ccccc1 6653472 XUKSEQJGGKPEFB-UHFFFAOYSA-N 319.389 4.544 0 40 DJAB CCC[C@H]1[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)C[C@H]1O 17207317 WYTPYNYFQAORGV-PLACYPQZSA-N 309.453 4.582 0 40 DJAB CCCOc1ccc(NCCOc2ccc(Cl)cc2C)cc1 19738172 DNSBPOJLCXLVNB-UHFFFAOYSA-N 319.832 4.928 0 40 DJAB Cc1ccc(NC(=O)Nc2nc(C(C)(C)C)cs2)c(C)c1 28221333 YTXZERNBHMJLTP-UHFFFAOYSA-N 303.431 4.701 0 40 DJAB Cc1ccc(/C=C(\Cl)c2nc(O)c3ccccc3n2)cc1C 40139547 BHFXPLKYUNRDRU-GDNBJRDFSA-N 310.784 4.689 0 40 DJAB C[C@H]1CCN(C(=O)[C@H]2CC=CCC2)c2cc(Cl)ccc2S1 48343619 MCXGBEOWCIZLSV-STQMWFEESA-N 321.873 4.914 0 40 DJAB CCc1cccc(NC(=S)N(C)c2ccccc2Cl)c1 72332208 DBIHMCQHWLIHJY-UHFFFAOYSA-N 304.846 4.736 0 40 DJAB CN(C(=O)Cc1cccc2ccccc12)[C@H]1CCc2ccccc21 95348870 QQICDODIQNCQCG-NRFANRHFSA-N 315.416 4.528 0 40 DJAB CSc1ccc([C@@H](C)N[C@@H](C)c2nc(C)cs2)cc1F 97016769 FHHNUGDBDYYKOR-MNOVXSKESA-N 310.463 4.724 0 40 DJAB CCCCCCOc1c(F)cc(F)cc1C(=O)C(F)(F)F 100787311 KJJKCGWHLSHKCG-UHFFFAOYSA-N 310.262 4.669 0 40 DJAB CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(C(C)C)cc1 113953927 YHGNJJRVAYNDBC-SFHVURJKSA-N 311.425 4.915 0 40 DJAB O=C(COc1ccccc1)c1ccc(SC(F)(F)F)cc1 575243150 TYQNIDDAIAFGKZ-UHFFFAOYSA-N 312.312 4.560 0 40 DJAB O=P(Nc1ccccc1)(Nc1ccccc1)c1ccccc1 44351 QXKWWWLBIJJKTJ-UHFFFAOYSA-N 308.321 4.729 0 40 DJAB COc1ccc(-c2nc3cccc(C)n3c2NC(C)(C)C)cc1 320154 OXWRDASDUTUUOS-UHFFFAOYSA-N 309.413 4.529 0 40 DJAB S=c1[nH]nc(-c2csc3ccccc23)n1Cc1ccccc1 374596 YRBBYYZAGUHNIF-UHFFFAOYSA-N 323.446 4.871 0 40 DJAB Cc1onc(-c2ccccc2)c1C(=O)N[C@H](C)CCCC(C)C 2458959 BBFVYIHLOUCXHC-CQSZACIVSA-N 314.429 4.595 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2[nH]1 4814135 AIMABWYOSTWZAF-UHFFFAOYSA-N 305.164 4.727 0 40 DJAB CCOc1ccc2c(c1)nc(SCC)n2Cc1ccccc1 5386289 ZVEKYLIAAXVODI-UHFFFAOYSA-N 312.438 4.595 0 40 DJAB Cc1noc(C)c1CSc1nc(-c2ccccc2)cs1 7007662 GOTQGXPSHWCWQQ-UHFFFAOYSA-N 302.424 4.707 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1csc(-c2cccs2)n1 7920152 DCAADXBHQAUZQP-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB c1csc([C@@H]2CCCN2c2ncnc3c2oc2ccccc23)c1 8392535 RJMHGLYQXSLTEJ-ZDUSSCGKSA-N 321.405 4.779 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1ccncc1 11512503 TZHMQZLPSZQCIO-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB CCc1ccc(C(=O)Nc2ccc(N(CC)C(C)C)cc2)cc1 12599738 OBVBCBDDJKLFEJ-UHFFFAOYSA-N 310.441 4.736 0 40 DJAB Cc1c([C@@H]2c3ccccc3C(=O)N2C(C)(C)C)[nH]c2ccccc12 13955669 PEPLEBJHGXNFIF-IBGZPJMESA-N 318.420 4.820 0 40 DJAB O=C(C1CCCCC1)N1CCC[C@@H]1c1nc2ccccc2s1 14171160 ISWKHUFQFFMJEZ-OAHLLOKOSA-N 314.454 4.540 0 40 DJAB Fc1ccccc1COc1ccccc1CNCc1ccccc1 16480164 CKZZUTUHGUWDTH-UHFFFAOYSA-N 321.395 4.695 0 40 DJAB Fc1ccc(COc2ccc3ccccc3c2CNC2CC2)cc1 16525839 ICZUXNBWRWISHN-UHFFFAOYSA-N 321.395 4.810 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1Cl 20238473 RDRKTZXEEGNUIB-GFCCVEGCSA-N 305.830 4.768 0 40 DJAB CCc1nnc(-c2cc3ccccc3n2Cc2ccccc2C)o1 22714359 CDKJNTPCELBBEH-UHFFFAOYSA-N 317.392 4.610 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)cc1 30848414 CMCRSEVXIYKEBE-NSHDSACASA-N 308.208 4.793 0 40 DJAB C[C@@H]1c2ccsc2CCN1Cc1cc(Cl)nc(Cl)c1 58394219 WNPIXCMWAYANSF-SECBINFHSA-N 313.253 4.569 0 40 DJAB CC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 118914951 FBMMXOLGRMTVQU-PQCYQFCNSA-N 316.485 4.803 0 40 DJAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1cccc(Cl)c1 45269 RHDNKNVNMHTZRE-PWSUYJOCSA-N 318.631 4.870 0 40 DJAB CCc1ccc(-c2csc(NC(=O)c3ccc(C)cc3)n2)cc1 175424 YGGMBDPTHZZGLQ-UHFFFAOYSA-N 322.433 4.933 0 40 DJAB Cc1ccc2[nH]c3c(NCc4ccccc4Cl)ncnc3c2c1 543280 ULZJVZTUGDABAU-UHFFFAOYSA-N 322.799 4.685 0 40 DJAB Fc1ccc2[nH]c3c(NCCC4=CCCCC4)ncnc3c2c1 4937836 YKPRFBLIKPVVQG-UHFFFAOYSA-N 310.376 4.553 0 40 DJAB CCn1cc(NC(=O)Nc2cc(C)ccc2OC)c2ccccc21 5266194 LOPPDCDLUFNERT-UHFFFAOYSA-N 323.396 4.622 0 40 DJAB CC(C)c1ccccc1NC(=O)NCc1cccc(Cl)c1 5977382 VGPBHVTVDMCJIZ-UHFFFAOYSA-N 302.805 4.785 0 40 DJAB Fc1ccc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1 6661582 YHSNFJJWEHQCAR-IBGZPJMESA-N 315.351 4.815 0 40 DJAB Cc1nc2ccc(NC(=O)C3(c4ccccc4)CCC3)cc2s1 8114653 AQYWRQMRYXWEEO-UHFFFAOYSA-N 322.433 4.665 0 40 DJAB COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1C 9140050 NSORVIHUZIHPBB-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB CSc1ccc(Cl)c(C(=O)N[C@H](C)c2cccs2)c1 12817777 IMFJBNAQAIBVDT-SECBINFHSA-N 311.859 4.614 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1c(C)cc(C)cc1C 13994588 LOWUTJOCEFCARR-QGZVFWFLSA-N 311.425 4.716 0 40 DJAB CCCOc1ccccc1OC(=O)c1cc(C)nc2ccccc12 16009264 GBUHQBUDGCIOHP-UHFFFAOYSA-N 321.376 4.551 0 40 DJAB Fc1ccc(CNCc2cccc(OCc3ccccc3)c2)cc1 16480721 IWUZIJNTVYFYCZ-UHFFFAOYSA-N 321.395 4.695 0 40 DJAB Cc1ccc(C)c(C(=O)c2ccc(Br)cc2C)c1 36829411 RNXUNXKRFOIAQA-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB CCOc1ccc(NCn2c(=S)sc3ccccc32)cc1 59475367 XEPPZULKBHYHCT-UHFFFAOYSA-N 316.451 4.901 0 40 DJAB O=C(NC1CCCCC1)c1ccc(-c2nc3ccccc3o2)cc1 59842892 HMFARBYDUWBUJL-UHFFFAOYSA-N 320.392 4.557 0 40 DJAB Cc1ccc(-c2ccc(Br)cc2Br)o1 62719878 PKKOLADSZQPEPG-UHFFFAOYSA-N 315.992 4.780 0 40 DJAB c1ccc(Oc2ccc(Oc3cnc4ccccc4n3)cc2)nc1 73770429 HNDHVIXUCFYOHN-UHFFFAOYSA-N 315.332 4.609 0 40 DJAB CN(c1ccc(Br)cc1Cl)C1CCCCC1 95915813 WFBCHTOQFAAIOE-UHFFFAOYSA-N 302.643 4.871 0 40 DJAB CCN(Cc1ccccc1)C(=O)C1(c2ccccc2)CCCC1 96647939 KRJCLHWFQZHGDH-UHFFFAOYSA-N 307.437 4.547 0 40 DJAB C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)[C@H]1C[C@H]2CC[C@H]1C2 108924857 GXCAMZXYEMWFRO-NLFDQXOLSA-N 315.501 4.534 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc(F)cc2C)c1 199716419 CFDGVTMVJVHOCA-UHFFFAOYSA-N 316.376 4.911 0 40 DJAB CC(C)Sc1ccccc1C(=O)NCCCc1ccccc1 219654136 YVGISYOMXNUEFE-UHFFFAOYSA-N 313.466 4.550 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2cc(C)ccc2[C@@H](C)CC1(C)C 223224125 DPBMGAGSUAANJM-HOCLYGCPSA-N 303.446 4.731 0 40 DJAB C[C@@H](NC(=O)CCc1c(Cl)cccc1Cl)c1ccccc1 225343365 LINDXEXBKAQMDC-GFCCVEGCSA-N 322.235 4.803 0 40 DJAB CCCCOc1ccc(C(=S)NCc2ccccc2C)cc1 408578394 XYAZKSFGUVHHMP-UHFFFAOYSA-N 313.466 4.639 0 40 DJAB O=C(Sc1nc2cc3ccccc3cc2[nH]1)c1ccccc1 409393533 YCSAHTRNWVGONR-UHFFFAOYSA-N 304.374 4.649 0 40 DJAB O=C(Cc1cccs1)c1ccc(Cl)cc1C(F)(F)F 575360712 HJKJQPTWKYTHIZ-UHFFFAOYSA-N 304.720 4.846 0 40 DJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1 134709 MCOZDVRRAJEHIM-UHFFFAOYSA-N 314.816 4.583 0 40 DJAB CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C 411487 IBMCJDRPAOJASR-UHFFFAOYSA-N 318.420 4.975 0 40 DJAB CCSc1nc(N)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3 497425 BUSKUNVSROGQNJ-SECBINFHSA-N 321.515 4.537 0 40 DJAB Cc1cc(Cl)cc2sc(NC(=O)c3cccc(F)c3)nc12 2713888 KMSGACOSVMEMAR-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB O=C1OC2(CCCCC2)OC(c2ccccc2)=C1c1ccccc1 4659018 SGDVBNJPLXBZRD-UHFFFAOYSA-N 320.388 4.789 0 40 DJAB Cc1cc2ccccc2n1CC(=O)Nc1ccc(C(C)C)cc1 4711082 WEETVDZXQZVWPF-UHFFFAOYSA-N 306.409 4.712 0 40 DJAB CN(C)CC/C=C1/c2ccccc2C=Nc2ccc(Cl)cc21 5573060 KGRYJYZBJQLPFW-IUXPMGMMSA-N 310.828 4.787 0 40 DJAB CCOc1ccc2ccccc2c1CNCc1ccc(C)cc1 7538080 BGIFRUATDSACIR-UHFFFAOYSA-N 305.421 4.837 0 40 DJAB CC(=O)Nc1ccc(CN[C@@H](C)c2cccc3ccccc23)cc1 8751144 UWYCWLLVDGRFBS-HNNXBMFYSA-N 318.420 4.649 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)c1 13689035 YRJQURLADVZCFA-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CC(C)c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1 17515670 RCXKPSWABBFWRI-UHFFFAOYSA-N 306.381 4.897 0 40 DJAB O=C(Nc1cc(F)ccc1F)c1c(Cl)cccc1Cl 19075202 RGQMNIMBFOYRLQ-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB C[C@H](Nc1nc2ccccc2o1)c1ccccc1OC(F)F 26718764 XQEACNGSBQDTIQ-JTQLQIEISA-N 304.296 4.602 0 40 DJAB Cc1ccc(C[S@@](=O)Cc2csc(C3CCCC3)n2)cc1 69814681 XMJBZAHEZLNFSY-NRFANRHFSA-N 319.495 4.558 0 40 DJAB Cc1ccc(-c2ccc(C(=O)Nc3c(C)noc3C)c(F)c2)cc1 71882734 RLEACULOEOZZBD-UHFFFAOYSA-N 324.355 4.658 0 40 DJAB CCCC[C@@H](CC)CC(=O)Nc1ccccc1-c1nnc(C)o1 75140385 WHEINYFNTSACAW-CQSZACIVSA-N 315.417 4.590 0 40 DJAB CC[C@H](C)Oc1cc(O[C@H](C)CC)ccc1Br 95915462 XAZPDXPFVARZQE-MNOVXSKESA-N 301.224 4.804 0 40 DJAB CCc1ccc(CC(=O)N[C@H](C)CC(C)(C)c2ccccc2)cc1 222566938 RSLBMUZEXNTUAN-QGZVFWFLSA-N 323.480 4.664 0 40 DJAB CC(C)c1ccccc1O[C@@H](C)C(=O)NC(C)(C)CC(C)(C)C 224421042 LPUGKKIRZATNMR-HNNXBMFYSA-N 319.489 4.908 0 40 DJAB CCc1ccc(CC)c(CNC(=O)c2ccc(C)cc2Cl)c1 225007100 NRCOISWQMYDIJE-UHFFFAOYSA-N 315.844 4.703 0 40 DJAB O=C1c2cc3ccccc3cc2C(=O)N1c1cccc2ccccc12 59116 LVYDVMQBXJUMGF-UHFFFAOYSA-N 323.351 4.794 0 40 DJAB O=C(NCc1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1 1405249 IAESHTHFRXFPBW-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB CCCOc1ccc(C(=O)Nc2ccc(C)cc2Cl)cc1 3382091 AJHLZJFASSUZNT-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB C[C@@H](c1nc2ccccc2n1Cc1ccccc1)N1CCCCC1 5235834 ZPVXOYCFXQVDEF-KRWDZBQOSA-N 319.452 4.632 0 40 DJAB O=C(OCc1ccc(-c2ccc(Cl)cc2)o1)c1ccco1 5676927 PNNAUSKJPUZIGT-UHFFFAOYSA-N 302.713 4.550 0 40 DJAB O=C(Cc1cccc2ccccc12)Nc1cccc2ncccc12 6948714 HGYJJHPJKSUXOS-UHFFFAOYSA-N 312.372 4.569 0 40 DJAB Cc1ccc(NC(=S)N[C@H](C)c2ccccc2)cc1Cl 7557532 RAZJFXDFIVIVLY-GFCCVEGCSA-N 304.846 4.696 0 40 DJAB CC(C)c1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1 10434310 OHLPJPKACLLRPQ-UHFFFAOYSA-N 322.452 4.658 0 40 DJAB CC[C@H](C)[C@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 12752640 BDPJRACRHCWSAS-KXBFYZLASA-N 311.425 4.772 0 40 DJAB CCOc1ccc(NC(=S)N[C@@H](CC)c2ccccc2)cc1 13931584 DYQOZNSXAPHGSY-KRWDZBQOSA-N 314.454 4.523 0 40 DJAB O=C(Nc1ccccc1)[C@@H]1CC1(c1ccccc1)c1ccccc1 18173380 FHHTYPCORALCRJ-FQEVSTJZSA-N 313.400 4.631 0 40 DJAB CCOc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1 21364357 FHRKIIHGURWVMD-UHFFFAOYSA-N 311.410 4.656 0 40 DJAB O=C(CCc1cccs1)Nc1cccc(OC2CCCC2)c1 29070519 OXQUDGPEVMNEKG-UHFFFAOYSA-N 315.438 4.641 0 40 DJAB Cc1cc(C)c2nc(COc3ccc(Cl)c(C)c3)[nH]c2c1 33327193 MTALIKFPWXCTDS-UHFFFAOYSA-N 300.789 4.721 0 40 DJAB CC(C)c1ccc(OCCSc2nc3ccccc3[nH]2)cc1 62702336 NQUPZXDPSKGVNA-UHFFFAOYSA-N 312.438 4.857 0 40 DJAB CCc1ccc(-c2nc3ccc(NC(=O)C(C)C)cc3o2)cc1 98086867 RPQNXNVSYGBFTM-UHFFFAOYSA-N 308.381 4.652 0 40 DJAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@]21CS1 118918410 DBMAUQKFWFYPTE-PAPWGAKMSA-N 318.526 4.796 0 40 DJAB Cc1ccc([C@H]2SCC(=O)N2c2cccc(Cl)c2C)cc1 408718132 LFGFSNJXMRACFW-QGZVFWFLSA-N 317.841 4.735 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2Cl)cc1 258830 SGOOCRXTMWSTKF-RUDMXATFSA-N 322.191 4.654 0 40 DJAB biogenic CCOc1cccc2cc(-c3cc(=O)oc4cc(C)ccc34)oc12 490214 MMIYCPHKMWLTKQ-UHFFFAOYSA-N 320.344 4.913 0 40 DJAB biogenic CCN(CC)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1 1421769 PJWBWTCWQUZIAT-UHFFFAOYSA-N 324.453 4.795 0 40 DJAB CCC[C@@](O)(c1ccccc1)[C@@H](c1ccccc1)[C@@H]1CCCCN1 1670652 QLDXQGFRJQKUFN-FDFHNCONSA-N 323.480 4.600 0 40 DJAB CCCOC(=O)[C@]12CC(C)=C(C)C[C@H]1CCCc1ccccc12 2154239 CLBCEBCGAWBHAK-WIYYLYMNSA-N 312.453 4.960 0 40 DJAB C[C@@H](Sc1nnc(-c2ccccc2F)o1)c1ccc(F)cc1 8185519 FAMMGMMJYMSDMF-SNVBAGLBSA-N 318.348 4.868 0 40 DJAB CC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 8580820 VRRHHTISESGZFN-JFHUYLGKSA-N 312.453 4.644 0 40 DJAB CCOc1ccc2oc(C)c(C(=O)Nc3ccc(C)cc3)c2c1 11866433 ZERAIAPSFAKRGX-UHFFFAOYSA-N 309.365 4.701 0 40 DJAB biogenic Cc1ccc(C)c([C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)c1 14573622 BZCZFJPARQSWQF-SIHNGCNOSA-N 311.469 4.697 0 40 DJAB C[C@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccc(F)cc1 29111071 RBAQVMNUEGPEFS-HNNXBMFYSA-N 311.400 4.515 0 40 DJAB C[C@H]1c2ccsc2CCN1Cc1ncc(-c2ccccc2)o1 32764755 SYTNKEJWBWBSPV-ZDUSSCGKSA-N 310.422 4.522 0 40 DJAB C[C@@H]1CCN(Cc2ncc(-c3ccccc3)o2)[C@@H]2CCCC[C@@H]12 32928788 XWEBGPXGDINQEI-BPQIPLTHSA-N 310.441 4.742 0 40 DJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(C)C 38754128 KVUDGGDIVVIBJS-SFHVURJKSA-N 315.388 4.745 0 40 DJAB O=C(Nc1cccc2cnccc12)N1CCC[C@H]1c1ccsc1 45953601 OKXKNGRTXIDBSR-KRWDZBQOSA-N 323.421 4.665 0 40 DJAB CCN(C(=O)c1cccc(COC)c1)c1cccc2ccccc12 46301782 YGHWUBZYEZFZRM-UHFFFAOYSA-N 319.404 4.653 0 40 DJAB CC(C)c1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1 72331635 VCTBKETUYCVWPL-UHFFFAOYSA-N 321.342 4.759 0 40 DJAB Cc1cc(C)c2nc(Cc3ccc(Br)cc3)[nH]c2c1 73638837 MFJGQBBYUAJMJE-UHFFFAOYSA-N 315.214 4.533 0 40 DJAB CC(C)Cn1ccc2cc(NC(=O)N3CCCC[C@@H]3C)ccc21 89929731 IQPJMOARWXKBNQ-HNNXBMFYSA-N 313.445 4.704 0 40 DJAB O=C1OC2(CCCCC2)C(O)=C1c1ccc(Cl)cc1Cl 100105191 KIKARNYYJSEROI-UHFFFAOYSA-N 313.180 4.522 0 40 DJAB in-vitro Cc1ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2)cc1C 216463413 RWYBNMUTYKQHIR-FQEVSTJZSA-N 309.453 4.750 0 40 DJAB CCCN(CCCC(=O)O)c1ccc(Oc2ccccc2)cc1 224999873 JCFPQBWPPKERIX-UHFFFAOYSA-N 313.397 4.560 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCCC3)c(C)c1 225629865 WWTUTBBKRAZVJT-INIZCTEOSA-N 307.437 4.673 0 40 DJAB CC(=O)Nc1nc(-c2ccccc2)c(-c2ccc(C)cc2)s1 408822450 BWXHNMPAFCQOIX-UHFFFAOYSA-N 308.406 4.744 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccccc1F 60794 JAMPQYOGWFSLFZ-UHFFFAOYSA-N 319.379 4.986 0 40 DJAB Cc1ccc([C@H]2N(C)c3ccccc3-c3nc4ccccc4n32)o1 203658 IEQJTPVFFBPVML-FQEVSTJZSA-N 315.376 4.601 0 40 DJAB Cc1nc(C)c2c(N3CCCCC3)ccc(N3CCCCC3)cc1-2 509442 ABKYZFBCISWYLO-UHFFFAOYSA-N 323.484 4.784 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 579676 AGOLAJCDKZZUEO-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1cc(C)c2nc(C)cc(Nc3ccc4c(c3)OCCO4)c2c1 949073 PFAVALPRJKRJSB-UHFFFAOYSA-N 320.392 4.675 0 40 DJAB CC(=O)OCCCCn1c(-c2ccccc2)cc2ccccc21 2577979 HQOQTSOBAWSBKV-UHFFFAOYSA-N 307.393 4.652 0 40 DJAB CCCCOc1cccc(C(=O)Nc2cccc3cccnc23)c1 4776764 UUZKDPDYAIXSRE-UHFFFAOYSA-N 320.392 4.666 0 40 DJAB CCc1nc(NCc2ccc(F)cc2)c2oc3ccccc3c2n1 5186297 QCEPJAXZKVMLDW-UHFFFAOYSA-N 321.355 4.690 0 40 DJAB COc1ccc(NC(=O)Cc2ccc(C)cc2C)c2ccccc12 5268110 KKRXGLWKQYCEJO-UHFFFAOYSA-N 319.404 4.646 0 40 DJAB O=C(Nc1cccc2ccccc12)N(CC1CC1)c1cccnc1 12324483 GFULGKOYMFHTOU-UHFFFAOYSA-N 317.392 4.683 0 40 DJAB Oc1ccc(O)c(-c2cc(-c3ccccc3)c3ccccc3n2)c1 15453789 IJYHEMJQTPAOMR-UHFFFAOYSA-N 313.356 4.980 0 40 DJAB CCc1ccccc1O[C@H](C)C(=O)Nc1cccc2ccccc12 20107705 ZNRWTAHFYISFOU-OAHLLOKOSA-N 319.404 4.808 0 40 DJAB Cc1ccccc1[C@H](NC(=O)c1ccc(F)cc1)c1ccccc1 20111346 NVLBVNDADRXKRW-HXUWFJFHSA-N 319.379 4.654 0 40 DJAB Cc1[nH]c2ccc(C(=O)N(C)[C@H]3CCc4ccccc43)cc2c1C 32905647 KBIXMFCJKKEXIN-FQEVSTJZSA-N 318.420 4.544 0 40 DJAB Cc1ccccc1[C@H]1CCCN1Cc1ncc(-c2ccccc2)o1 40153675 XADQFKRBOCONMW-LJQANCHMSA-N 318.420 4.987 0 40 DJAB Cc1cc(O[C@H](C)C(=O)Nc2cccc(Cl)c2)ccc1Cl 64982277 ZCKJIRKTAWODCV-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CC[C@H](C)Nc1ncccc1[C@H]1CCCN1Cc1ccccc1 72213374 RKAGPTYFLJXVLF-QFBILLFUSA-N 309.457 4.629 0 40 DJAB Cc1ccc(C(=O)c2ccc(Br)cc2C)cc1Cl 95916408 RUICESOKLYTZLI-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB O=C(c1cc(Cl)cc(Cl)c1)c1cc(F)c(F)cc1F 95916667 SDZRXDYDXJDUMD-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB C[C@@H](Cc1ccncc1)Nc1ccc(OC2CCCC2)c(F)c1 95991459 CDALMDRPBADUQD-AWEZNQCLSA-N 314.404 4.585 0 40 DJAB CC[C@@H](NC(=O)[C@@H](C)SCc1ccccc1)c1ccccc1 216253718 LISSRSFCUZIWLB-CRAIPNDOSA-N 313.466 4.576 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)cc1 225402527 ZESUNNPXFHPRRG-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB COc1ccccc1Nc1c2c(nc3ccccc13)CCCC2 348187 RYQOTAJUSJTNMJ-UHFFFAOYSA-N 304.393 4.866 0 40 DJAB O[C@H](c1ccccc1)[C@@H](c1ccc(Cl)cc1)N1CCCCC1 1594044 XJMZJRWEOUFEJY-RTBURBONSA-N 315.844 4.601 0 40 DJAB CCCCN(CCCC)C[C@H](O)c1ccc(Cl)c(Cl)c1 1644096 LNBBLOQMJRYBSZ-INIZCTEOSA-N 318.288 4.929 0 40 DJAB C/C=C/C(=O)N1c2ccccc2C[C@@H]1c1c(C)[nH]c2ccccc12 1722223 SQZKHGHFIOLGIP-DPAQFELZSA-N 316.404 4.683 0 40 DJAB Cc1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 3382475 TUHVWIWVTMOCEI-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@H]1Nc1ccc(C)cc1F 4575720 JDNPDPHDLTUMJO-SFHVURJKSA-N 312.388 4.501 0 40 DJAB Cc1ccc(-c2cnc(NCc3ccccc3Cl)n2C)cc1 4678671 CSJHQJRWYAVNKQ-UHFFFAOYSA-N 311.816 4.661 0 40 DJAB C[C@@H](COc1cccc2ccccc12)CN1C[C@H](C)C[C@@H](C)C1 4837604 CNIUMNFDNVKUAK-KZNAEPCWSA-N 311.469 4.833 0 40 DJAB Cc1cc2c(cc1C)[C@H](c1cccc(OC(C)C)c1)CC(=O)N2 6820153 WTGBCDKKSZSWTA-KRWDZBQOSA-N 309.409 4.565 0 40 DJAB CC(C)C[C@@H](NC(=S)Nc1ccc(F)cc1)c1ccccc1 8085034 BBRJUBSCDMLJHV-QGZVFWFLSA-N 316.445 4.900 0 40 DJAB C[C@H](CCc1ccccc1)NC(=S)Nc1ccccc1Cl 13820265 CZQYWLZLEJTPNO-CYBMUJFWSA-N 318.873 4.648 0 40 DJAB C[C@@H]1CCC[C@@H](N2CCN(Cc3cccc4ccccc34)CC2)C1 19889535 CZCKYGJDLOMYKO-WIYYLYMNSA-N 322.496 4.536 0 40 DJAB CC(C)(C)[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 19908612 NDCVUPMVVPXYRO-IEBWSBKVSA-N 306.409 4.602 0 40 DJAB O=C(Sc1ccc(Cl)cc1)c1cc(-c2ccccc2)on1 20896610 MDZBUBJGLNNUCC-UHFFFAOYSA-N 315.781 4.928 0 40 DJAB CCCCCc1ccc(NC(=O)c2cnc3onc(C)c3c2)cc1 25053046 FHTIGFGLMTVLIR-UHFFFAOYSA-N 323.396 4.516 0 40 DJAB COC(=O)Nc1sc(-c2ccccc2)nc1-c1cccs1 26688331 QGVRTHHWQLEYKI-UHFFFAOYSA-N 316.407 4.717 0 40 DJAB CCCCN1CCC[C@H]1c1cccnc1N(C(C)C)C(C)C 72213022 AGJAHDZGQXUETK-SFHVURJKSA-N 303.494 4.642 0 40 DJAB Fc1cccc(COc2ccc(Cl)cc2Br)c1 95915326 TZJYZNFVUJUVTJ-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CCCCCCOc1c(F)cc(C(=O)C(F)(F)F)cc1F 100793113 KYNANZNOKOPHDD-UHFFFAOYSA-N 310.262 4.669 0 40 DJAB CC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118930616 LLYZBWQKINZAKR-XHPVEMRVSA-N 320.517 4.531 0 40 DJAB C[C@@H](Sc1ccc(Br)cn1)c1cccc(F)c1 195540499 IBVWVIJLMFCBHS-SECBINFHSA-N 312.207 4.837 0 40 DJAB Cc1ccc(C[C@H](Oc2ccc3ccccc3c2)C(=O)O)c(C)c1 225026586 KUXBFFTZMNCXDR-FQEVSTJZSA-N 320.388 4.531 0 40 DJAB CCc1ccc2oc(-c3cc(-n4cccc4)ccc3O)nc2c1 226281752 WEUVAHYVWTYEHO-UHFFFAOYSA-N 304.349 4.554 0 40 DJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Nc1cccc(C(F)(F)F)c1 254877180 WSGSZFKVDXORQE-UHIISALHSA-N 314.351 4.652 0 40 DJAB CC(C)c1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1 192144 ULZKAZMUFKIJPL-UHFFFAOYSA-N 312.394 4.779 0 40 DJAB CCc1cc2ccccc2nc1SCC(=O)c1cccs1 412237 QXBLXMJYWSFPFH-UHFFFAOYSA-N 313.447 4.834 0 40 DJAB Cc1cc(C)cc(C(=O)Nc2nc(-c3ccccc3)cs2)c1 512842 GRVGNYPUEIKYQT-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CC(=O)N1c2ccccc2[C@](C)(c2ccc(C)cc2)CC1(C)C 973246 JEAQCVDVTQUQSY-NRFANRHFSA-N 307.437 4.836 0 40 DJAB CCCCc1ccc(NC(=O)[C@H](CC)Oc2ccccc2)cc1 2790381 WJQRVWMBEOIZGG-IBGZPJMESA-N 311.425 4.825 0 40 DJAB O=C(Nc1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1 6152331 ZJEWFKQRIRHSTF-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB CC(C)C(=O)c1cn(CCCOc2ccccc2)c2ccccc12 6306638 USNBOVSIHYXEOU-UHFFFAOYSA-N 321.420 4.949 0 40 DJAB CCSc1ccccc1-c1nc(-c2ccc(OC)cc2)no1 7684495 ORWCGWRRMZZBNL-UHFFFAOYSA-N 312.394 4.524 0 40 DJAB Cc1nc(-c2ccc(Nc3ncnc4sccc34)cc2)cs1 9220526 ZJAVFELENOHUSX-UHFFFAOYSA-N 324.434 4.867 0 40 DJAB C[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc2ccccc2n1 19857113 JROTXPVKVRQMGU-AWEZNQCLSA-N 301.393 4.759 0 40 DJAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(Cl)cc1 20025379 XKZPWNGIVCTIPI-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CC[C@@H](NC(=O)c1cc2ccccc2cc1OC)c1ccccc1 20458302 DIXUDSAGOQQDDU-LJQANCHMSA-N 319.404 4.730 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccccc2C(C)C)c1 20491547 FUTJENDZQRLGLF-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CCc1nc(NC(=O)c2cccc(Cl)c2Cl)sc1C 40118967 JGVJFFQAEGMWFF-UHFFFAOYSA-N 315.225 4.573 0 40 DJAB CCCCCc1ccc(C(=O)c2cccc(OC(C)=O)c2)cc1 43209872 BLYYMPNSKZAFJI-UHFFFAOYSA-N 310.393 4.576 0 40 DJAB Cc1cc(Cl)cc2c(Nc3ccccc3C(=O)O)ccnc12 78401471 IJYHAUTUEGJRNL-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@@H](C)Oc1ccccc1C(C)C 224421400 XSTVUIZQBCQDTN-IAGOWNOFSA-N 319.489 4.910 0 40 DJAB CC[C@H](NC(=S)Nc1ccccc1F)c1ccc(C)cc1C 225714500 JGKAIFYYEMYPNF-INIZCTEOSA-N 316.445 4.880 0 40 DJAB O=C(NCc1ccc(-c2ccoc2)cc1)c1ccc(Cl)s1 390830210 JNKKQNYSODJBJM-UHFFFAOYSA-N 317.797 4.592 0 40 DJAB CCOc1ccc2nc([C@@H](C)Oc3cc(C)cc(C)c3)[nH]c2c1 1772765513 IBIVAQPZAVBKOA-CQSZACIVSA-N 310.397 4.718 0 40 DJAB Fc1cccc(-c2nnc(SCc3ccccc3Cl)o2)c1 414948 YSCCORZJSYGUKT-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB Cc1ccc(Nc2nc(C)nc3sc4c(c23)CCCC4)cc1 520742 KDRDULMSMHACGW-UHFFFAOYSA-N 309.438 4.931 0 40 DJAB CCN(C(=O)C1CCCCC1)c1nc(-c2ccccc2)cs1 882034 DHOJPVGYNAIGNF-UHFFFAOYSA-N 314.454 4.743 0 40 DJAB Cc1ccc(CNC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 1006431 VLJFQBGFENNKCK-KRWDZBQOSA-N 309.453 4.613 0 40 DJAB CSc1ccccc1C(=O)Nc1ccc2c3c(cccc13)CC2 1013292 SLGXAUVFIOQELB-UHFFFAOYSA-N 319.429 4.913 0 40 DJAB CSc1ccccc1C(=O)Nc1ccc2nc(C)sc2c1 4517371 MJYUKMOBAMMMGA-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB Cc1cc(C)cc(NC(=S)Nc2cccc3cnccc23)c1 13686057 DJHFXEIOKNXAHW-UHFFFAOYSA-N 307.422 4.661 0 40 DJAB CCCC(=O)N(C)[C@@H](c1cccs1)c1c[nH]c2ccccc12 31773507 CEYFLFHOHMMVEJ-GOSISDBHSA-N 312.438 4.577 0 40 DJAB CC[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 32579201 LUYYFLKELOGHLL-HNNXBMFYSA-N 322.330 4.978 0 40 DJAB Cc1cc(C)c2oc(Nc3nc4c(C)cc(N)cc4s3)nc2c1 57352673 AWGXGRMNNQZYJJ-UHFFFAOYSA-N 324.409 4.689 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1C 64982232 XTVIQOOWSCRBQF-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB CCCCN1CCC[C@H]1c1ccc(N(C)c2ccccc2)nc1 72214204 SPLFPSQYVNDFNR-IBGZPJMESA-N 309.457 4.787 0 40 DJAB Cc1ccc(F)c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1 95067924 FDESQDIQHUILTP-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB CCc1ccc(CC(=O)N[C@H](CC)c2ccc(C)c(C)c2)cc1 224900172 KIVRWFGJTIMAKD-HXUWFJFHSA-N 309.453 4.676 0 40 DJAB CCC[C@H](C)NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 225381821 OVFXQUNABYHVDF-QMMMGPOBSA-N 324.799 4.834 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc(F)c(F)c2)c1 225536869 CYTTXFWFDSLERZ-GFCCVEGCSA-N 320.408 4.629 0 40 DJAB O=C(Nc1ccc(F)cc1F)c1cc(Cl)cc(Cl)c1 235675 CYNFKPFPZBYVMN-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2nc3ccc(C)cc3s2)cc1 483336 LSWHGVAPAOPZBD-CSKARUKUSA-N 308.406 4.565 0 40 DJAB CCCOC(=O)[C@]12CC(C)=C(C)C[C@@H]1CCCc1ccccc12 2154245 CLBCEBCGAWBHAK-GHTZIAJQSA-N 312.453 4.960 0 40 DJAB Cc1ccc(COc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1 2640037 GTKLBIPPFCMECX-ZDUSSCGKSA-N 324.449 4.704 0 40 DJAB Clc1ccc(CNC2C3CC4CC(C3)CC2C4)c(Cl)c1 4657393 TWCKQZJPZIOAMS-UHFFFAOYSA-N 310.268 4.908 0 40 DJAB CCC(=O)Oc1ccccc1[C@H]1OC[C@H]2[C@@H](C)C=C(C)[C@@H]1[C@H]2C 5443676 JIMCKQMOIJWJJV-ZEUBACEASA-N 314.425 4.538 0 40 DJAB Cc1ccc([C@@H]2N=C(O)c3c(sc4c3CC[C@H](C)C4)N2)s1 6450234 CXYAGORFWUVSEQ-RMLUDKJBSA-N 318.467 4.672 0 40 DJAB O=C(c1cc2cc(Br)ccc2o1)c1ccccc1F 14197685 NQDSPWFKIIBZEK-UHFFFAOYSA-N 319.129 4.565 0 40 DJAB Brc1cccc(NCc2cccc3[nH]ccc23)c1 15423584 XSHGVPMHNLMGFV-UHFFFAOYSA-N 301.187 4.543 0 40 DJAB CC(=O)c1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1 20096547 SHZDPOQVSYLHRN-UHFFFAOYSA-N 321.420 4.648 0 40 DJAB O=C(Nc1cc2cc(Cl)ccc2[nH]1)OCc1ccccc1 67351032 OXNXBJYNTHIRIQ-UHFFFAOYSA-N 300.745 4.570 0 40 DJAB COc1ccc2nc(Nc3ccc(SC)cc3)sc2c1 89065159 ZBLRHFOGVANKOG-UHFFFAOYSA-N 302.424 4.770 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 113942625 FYHMYMVWSNUCQY-CQSZACIVSA-N 317.816 4.671 0 40 DJAB CCCCn1c(C)c(CNC(C)C)c2cc(OCC)ccc21 223769378 WRQLMHHTJIJHQH-UHFFFAOYSA-N 302.462 4.647 0 40 DJAB O=C(COc1cccc2ccccc12)Nc1cccc(Cl)c1 559814 OHNUBCRXYOZENW-UHFFFAOYSA-N 311.768 4.511 0 40 DJAB O=C(c1ccccc1)[C@@H]1CN(C2CCCCC2)[C@H]1c1ccccc1 1660069 ITKHXTZLDBGPSP-RTWAWAEBSA-N 319.448 4.875 0 40 DJAB CC[C@H](Oc1ccccc1)C(=O)Nc1c(C)cccc1C(C)C 3591997 VRRIFJYBOWUOCJ-SFHVURJKSA-N 311.425 4.915 0 40 DJAB CO[C@H]1CCCC[C@@H]1N[C@@H](Cc1ccccc1)c1ccccc1 4030992 XGRXZYRAXFHXCA-ACRUOGEOSA-N 309.453 4.518 0 40 DJAB Cc1ccc(C)c(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1 5131027 NTWZOKLLKNTLGY-XNTDXEJSSA-N 323.417 4.928 0 40 DJAB CCC(=O)Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1 5156740 PHGCKDMWCBVTHC-UHFFFAOYSA-N 323.421 4.902 0 40 DJAB Cc1noc2c1N=C(c1ccccc1)C[C@@H](c1ccccc1)C2 5663374 ZHBDJIBJRYRXHR-QGZVFWFLSA-N 302.377 4.834 0 40 DJAB CC(C)c1ccc2oc(=O)cc(-c3oc4ccccc4c3N)c2c1 6624101 HGSPZWJDEPJLJP-UHFFFAOYSA-N 319.360 4.912 0 40 DJAB biogenic Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(C)C)c(C)c1 8492665 FAXICTFOQLVZKE-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB CCc1nn2c(c1-c1ccccc1)N=C(C)C[C@@H]2c1ccco1 14607650 WFMSBBRHCIYGNW-MRXNPFEDSA-N 305.381 4.791 0 40 DJAB O=C(Nc1cnc2ccccc2c1)c1cc(Cl)ccc1Cl 21136432 VCOKDYBCHWXLLZ-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB C[C@@H]1CC(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccccc2N1 21793465 VOBWWXZMPLMYIR-OAHLLOKOSA-N 322.452 4.721 0 40 DJAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)OCC(F)(F)F 32628852 ZWWUIXYWABFVAD-UHFFFAOYSA-N 322.497 4.758 0 40 DJAB CC(C)c1ccccc1NC(=O)N1CC[C@H]2CCCC[C@H]2C1 40097311 WGQJMAHRXXRQAU-CVEARBPZSA-N 300.446 4.854 0 40 DJAB Fc1ccc(-c2cc(C(F)(F)F)cnc2OC(F)F)cc1 47206626 IJXLJLVUXVYXAQ-UHFFFAOYSA-N 307.193 4.508 0 40 DJAB CCOc1cccc([C@H](C)NC(=O)c2cc(C)c(CC)s2)c1 60183643 VSMLMIJTPUEYIH-ZDUSSCGKSA-N 317.454 4.509 0 40 DJAB C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@@H]1C[C@H]2CC[C@H]1C2 102188132 GJTSMBOIQBLEQY-VEABSNGSSA-N 312.240 4.548 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccccc2CC)cc1 113968807 HCQYBKMLXGVOBM-IBGZPJMESA-N 311.425 4.608 0 40 DJAB C[C@H]1CCCN(Cc2ccc3oc(-c4ccccc4)nc3c2)C1 216788803 AAABQVYIKJVFDH-HNNXBMFYSA-N 306.409 4.727 0 40 DJAB CCc1ccccc1NC(=O)CCc1cccc2ccccc12 222657597 LMWQTSKBGSWESW-UHFFFAOYSA-N 303.405 4.974 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)cc1 222944502 SHZZVPVPSXMQHQ-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB COc1cccc2cc(C(=O)Nc3ccc(C)c(Cl)c3)oc12 408570345 UFOGNUYRBCLGMD-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB O=C(Nc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1 9172 RXESHZAWKAARKI-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CCc1cc(CC)c(NC(=O)CCc2ccccc2)c(CC)c1 3180099 HJDFWFXZEQISCG-UHFFFAOYSA-N 309.453 4.945 0 40 DJAB Cc1ccc(C2=NN[C@H](c3ccc(C(F)(F)F)cc3)S2)cc1 3772551 XMXUTUKEINYDDB-HNNXBMFYSA-N 322.355 4.711 0 40 DJAB COc1ccc(-c2nnc(SC/C=C/c3ccccc3)o2)cc1 4050277 YEMCHKHIMXKHOJ-VMPITWQZSA-N 324.405 4.551 0 40 DJAB CC1=C(C)[C@H](SCc2ccccc2)N(Cc2ccccc2)C1=O 8983612 CVSKHHLNKVMELQ-FQEVSTJZSA-N 323.461 4.625 0 40 DJAB CC(C)C(NC(=O)CCc1ccc(C(C)(C)C)cc1)C(C)C 10335743 RNUDESUEKJXDLM-UHFFFAOYSA-N 303.490 4.714 0 40 DJAB Cc1ccc(-c2cn[nH]c2[C@@H]2CCCN(CCC(C)C)C2)cc1 12055383 WJEDWCAIPBQFDP-GOSISDBHSA-N 311.473 4.611 0 40 DJAB CCCCCCNC(=S)OCc1ccc(Cl)cc1Cl 16638135 GNVBFOQXMADJBY-UHFFFAOYSA-N 320.285 4.965 0 40 DJAB CCN(CC12CC3C[C@H](CC[C@H](C3)C1)C2)C(=O)c1cccs1 16778724 JBIBAYLCEIHHED-JOUKPKRSSA-N 317.498 4.817 0 40 DJAB CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)c(C)c2O)cc1 18061827 JONLVTSQFBAJJO-UHFFFAOYSA-N 324.380 4.541 0 40 DJAB CC(C)Oc1ccc([C@H]2SCC(O)=Nc3ccsc32)cc1 71279484 DRRWAKHGDMINNZ-OAHLLOKOSA-N 319.451 4.960 0 40 DJAB COc1ccc([C@@H](C)N[C@@H](C)c2ccncc2)c2ccccc12 95419207 NGJYDIVEKYFKEB-LSDHHAIUSA-N 306.409 4.655 0 40 DJAB CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F 197464475 QFNRXPJMRSOECW-UHFFFAOYSA-N 324.183 4.534 0 40 DJAB in-vitro Cc1ccc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 409134325 OSXUHEQMEQWYGP-GFCCVEGCSA-N 305.830 4.768 0 40 DJAB O=C(COc1ccccc1)c1ccc(OCc2ccccc2)cc1 575242797 NOPBQGOKSIXOFX-UHFFFAOYSA-N 318.372 4.527 0 40 DJAB Fc1ccc(Nc2c(-c3ccccc3)nc3ccccn23)cc1 3906252 JXQDXVKIQRPCQA-UHFFFAOYSA-N 303.340 4.884 0 40 DJAB Cc1c(Cl)cccc1NC(=O)CNc1ccc2ccccc2c1 5687610 NGHMXETVXHNODG-UHFFFAOYSA-N 324.811 4.852 0 40 DJAB CN(Cc1ccccc1)C(=O)c1ccccc1-c1ccccc1 6085097 ZOBANEVLWWYPNC-UHFFFAOYSA-N 301.389 4.626 0 40 DJAB O=C(CSC1CCCCC1)Nc1ccc(Cl)c(Cl)c1 6505534 BRKIDGLVYCQNRU-UHFFFAOYSA-N 318.269 4.998 0 40 DJAB Cc1ccc([C@H](Nc2ccncc2)C(Cl)(Cl)Cl)cc1 6788522 UZTUVINGZJOIJF-ZDUSSCGKSA-N 315.631 4.913 0 40 DJAB Cc1cccc(NC(=O)c2csc(-c3ccsc3)n2)c1C 7942021 ORLMELSTIWLGAV-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB CSc1cccc(NC(=S)Nc2cc(C)ccc2C)c1 13659068 HHURJPVKVMEYIF-UHFFFAOYSA-N 302.468 4.834 0 40 DJAB O=C(CC1CCCC1)Nc1ccc(Cl)cc1C(F)(F)F 17154652 SQVADLRXQKBURR-UHFFFAOYSA-N 305.727 4.878 0 40 DJAB CC(C)c1cccc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)c1 40478318 BSEIFJBFBBNMBO-UHFFFAOYSA-N 323.371 4.592 0 40 DJAB Clc1cc(Cl)c(OCC[C@H]2CCCCN2)cc1Cl 42772328 ZDVVFTZVVYSXIK-SECBINFHSA-N 308.636 4.558 0 40 DJAB Cc1ccc(SCC(=O)N[C@H](C)c2ccc(C)cc2C)cc1 44900306 QZQBSECQPJSHJT-MRXNPFEDSA-N 313.466 4.581 0 40 DJAB O=[S@](Cc1ccc(Cl)cc1)Cc1ccc(F)cc1Cl 65551301 HAODTOIUVZPZBW-IBGZPJMESA-N 317.212 4.581 0 40 DJAB C[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@@H]1C[C@H]2CC[C@H]1C2 102188136 GJTSMBOIQBLEQY-LMCGPQHNSA-N 312.240 4.548 0 40 DJAB CC/C=C/C/C=C/C/C=C/C=C\[C@@H](O)C/C=C/CCCC(=O)O 299888758 WLOUCHKFBGGNEB-NFIQEAIJSA-N 318.457 4.964 0 40 DJAB CCC[C@@H](CC1=CC=C[C@@H]2C=CC=C[C@H]12)NC(=O)OC(C)(C)C 584578032 CAURESXZACPLBQ-SZMVWBNQSA-N 315.457 4.925 0 40 DJAB CC(C)CCSc1nc(N)c2c3c(sc2n1)CCC[C@H]3C 72799 NHWHBTFLZKQWJW-SNVBAGLBSA-N 321.515 4.852 0 40 DJAB CCOc1ccc2ccccc2c1OP(=O)(OCC)OCC 1732666 AMXKGERSHDXJOC-UHFFFAOYSA-N 324.313 4.798 0 40 DJAB Brc1ccc(Br)c(-c2ccccc2)c1 2521523 MHQCPXUMZCNOSF-UHFFFAOYSA-N 312.004 4.879 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@H]1c1ccccc1 6340543 ALVIDPYWXLLLHI-QWHCGFSZSA-N 306.192 4.736 0 40 DJAB COC[C@H](C)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 7763383 VLGITKCICLVWST-AWEZNQCLSA-N 324.449 4.924 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)CCc1ccc(Cl)cc1 10406592 XLBDDULIANRFNS-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB O=C(Nc1cc(Cl)ccc1F)C12CC3CC(CC(C3)C1)C2 12820840 APRKWLWSCIDYQA-UHFFFAOYSA-N 307.796 4.634 0 40 DJAB FC(F)(F)c1cccc([C@H]2SCc3nc4ccccc4n32)c1 13220181 XTLVALLIRNCOGM-OAHLLOKOSA-N 320.339 4.849 0 40 DJAB CCC(=O)Oc1ccccc1[C@H]1OC[C@@H]2[C@H](C)[C@H]1C(C)=C[C@H]2C 13541655 JIMCKQMOIJWJJV-FDDXJANJSA-N 314.425 4.538 0 40 DJAB CC(C)Oc1ccc([C@H](NCc2ccco2)c2ccccc2)cc1 13685574 WILRNXBYRWJQRW-OAQYLSRUSA-N 321.420 4.946 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(F)cc2Cl)cc1C 16221504 VCINEQIELDSVHS-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB FC(F)(F)Oc1ccc(NCc2ccccc2Cl)cc1 21519678 JYWXHKFCOLAMGZ-UHFFFAOYSA-N 301.695 4.851 0 40 DJAB Cc1ccc([C@H](C)NC(=O)Nc2ccccc2Cl)c(C)c1 28221260 YOXJFVVVTWIISR-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB CCc1ccccc1NC(=O)[C@H](CC)Oc1cccc(C)c1C 30755951 AXQIUUZDFULUGD-SFHVURJKSA-N 311.425 4.662 0 40 DJAB O=C(O)c1ccccc1[C@H]1CCc2ccc3ccccc3c2O1 36149737 KMNKMQORYXTMCW-GOSISDBHSA-N 304.345 4.604 0 40 DJAB CC[C@H](NC(=O)c1ccc2[nH]c(C)c(C)c2c1)c1cccs1 58425212 QIVPWXOCMYOXEV-HNNXBMFYSA-N 312.438 4.727 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2cc(F)ccc2Cl)c1 71760516 GPJZWCBCGRBSIY-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1cc([C@H](O)c2ccccc2)cnc1Sc1ccccc1 72222148 LAYGEIIZIJWXDT-GOSISDBHSA-N 307.418 4.623 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2cccc(C)c2C)cc1 113969003 BAIPJSISBADUQV-LJQANCHMSA-N 311.425 4.662 0 40 DJAB CSc1ccccc1C(=O)N[C@H](C)c1cc(C)c(C)cc1C 223403259 NECOVJSXUHHUSE-OAHLLOKOSA-N 313.466 4.825 0 40 DJAB CC(C)Oc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1 409099002 RESZAMDFORRIAZ-BOPFTXTBSA-N 311.406 4.559 0 40 DJAB O=Cc1ccc(OCC2CCCCCC2)c(Br)c1 575410795 AQZSSMUWDQGSSC-UHFFFAOYSA-N 311.219 4.611 0 40 DJAB COc1ccc(-c2coc3cc4oc(=O)cc(C)c4cc23)cc1 95260 JJYXDDJOEOVJAD-UHFFFAOYSA-N 306.317 4.523 0 40 DJAB biogenic CC(=O)c1c(Cl)nnc(-c2ccccc2)c1-c1ccccc1 1106194 BPOOTCDWLTUMAC-UHFFFAOYSA-N 308.768 4.667 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(SC(F)F)cc2)c1C 3235350 WDWQEKINDCCMNW-UHFFFAOYSA-N 307.365 4.870 0 40 DJAB CCc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 6085526 GNFKYHTUFULSBG-UHFFFAOYSA-N 315.416 4.768 0 40 DJAB O=C(OCc1ccccc1)c1ccccc1Nc1ccccc1 6548538 BKKQLZRSBQVVFS-UHFFFAOYSA-N 303.361 4.787 0 40 DJAB CC(C)c1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2)cc1 7584007 LDZDAONVVLAGIJ-CYBMUJFWSA-N 316.445 4.997 0 40 DJAB Cc1cccc(NC(=O)c2occc2COc2ccccc2)c1C 8735361 VWFPYSUHDZLWPI-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB CCCCCCOc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 18089112 GDAQWAAPKYPCOU-CALCHBBNSA-N 317.473 4.764 0 40 DJAB CC(C)c1ccccc1O[C@H](C)C(=O)NC1CCCCCCC1 20110938 DEAFFRFFHKTQIE-MRXNPFEDSA-N 317.473 4.806 0 40 DJAB Cc1nc(NCc2ccco2)c2c(-c3ccccc3)csc2n1 33012162 VCVAYSDQIHLPDY-UHFFFAOYSA-N 321.405 4.872 0 40 DJAB CSc1cccc(NC(=S)Nc2cc(C)ccc2F)c1 65695350 UCVDLRMDNGJBEZ-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 101407379 NNVALAGRGFWQMR-OBNJBMLMSA-N 319.448 4.908 0 40 DJAB Fc1cccc(NC(=S)NC2(c3cccs3)CCCC2)c1 225855310 BECFVZXSXSSXTF-UHFFFAOYSA-N 320.458 4.643 0 40 DJAB CCCc1nc2sc3c(Cl)ncnc3c2c2c1CCCC2 497505 HTDQEVWNVOAREH-UHFFFAOYSA-N 317.845 4.724 0 40 DJAB COc1ccc(CSC(=S)Nc2ccc(F)c(C)c2)cc1 6484573 GZOBIJFQQSKTGG-UHFFFAOYSA-N 321.442 4.773 0 40 DJAB CCNC(=S)Nc1cc(Cl)ccc1Sc1ccccc1 7642868 YZUNGMCDUPYCOY-UHFFFAOYSA-N 322.886 4.798 0 40 DJAB CC(C)[C@]1(C)Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 12192863 BGYJVBKCKPBIKZ-QUCCMNQESA-N 306.409 4.602 0 40 DJAB Cc1cc(SCCOc2ccccc2F)nc2ccccc12 12970283 NLAGFCQRRAQAMB-UHFFFAOYSA-N 313.397 4.853 0 40 DJAB Cc1ccccc1-n1c([C@@H]2C[C@H]2c2ccccc2)n[nH]c1=S 13118937 BALZDSMVKZGXHP-LSDHHAIUSA-N 307.422 4.509 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](CC)Oc1cccc(C)c1 14022841 OKTOWEXPHIWSSG-GOSISDBHSA-N 311.425 4.662 0 40 DJAB O=C(Nc1ccc(S)cc1)Nc1cccc(C(F)(F)F)c1 16399366 RAMNQCPMCXJQMJ-UHFFFAOYSA-N 312.316 4.638 0 40 DJAB Cc1ccccc1-c1nc(Cl)nn1-c1ccc(Cl)cc1 22125747 GZEYDRYSGDLVEJ-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB C[C@H]1Cc2ccccc2N1c1ccc(Br)c(F)c1 95915940 VQTQPZARQWOFRU-JTQLQIEISA-N 306.178 4.671 0 40 DJAB CC(C)[C@@H](C(=O)O)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223210033 HDIWSKKJCLSVEL-NHYWBVRUSA-N 309.837 4.541 0 40 DJAB CC(C)c1ccc(C[C@H](Oc2cccc(Cl)c2)C(=O)O)cc1 225045308 CDLOLQKUMNHRDJ-KRWDZBQOSA-N 318.800 4.538 0 40 DJAB CCNc1ccc2oc(-c3cccc(Br)c3)nc2c1 226283463 CGZVAFLIEMDNSD-UHFFFAOYSA-N 317.186 4.689 0 40 DJAB Fc1ccc(CO[C@@H](Cc2ccccc2)C(F)(F)F)c(F)c1 165413 JULMQQKVVFUMGD-HNNXBMFYSA-N 316.269 4.655 0 40 DJAB CSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1 282742 VEBOTJLZSWSCOX-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB COc1ccccc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 1500593 QYSJUGSTFGLODR-WYMLVPIESA-N 319.360 4.607 0 40 DJAB O=C(CCCCCN1CC[C@@H](c2ccccc2)C1)c1ccccc1 1836373 GPDWSJFEXHOPHY-OAQYLSRUSA-N 321.464 4.919 0 40 DJAB CSc1ccccc1CCC(=O)c1ccccc1SC 2516605 DRHFJUJINAHTJH-UHFFFAOYSA-N 302.464 4.946 0 40 DJAB Cc1cccc(C)c1NC(=S)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 5559507 FCQIESAORHSAGQ-KXBFYZLASA-N 316.514 4.901 0 40 DJAB CCOc1ccc(NC(=O)Cc2coc3c(C)c(C)ccc23)cc1 6809885 QBFYGELSXRHFPH-UHFFFAOYSA-N 323.392 4.630 0 40 DJAB C[C@@H](CC(=O)N[C@@H]1CCSc2ccccc21)c1ccccc1 8389858 HUUQFIDPQRJCCJ-WMLDXEAASA-N 311.450 4.534 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@H](C)N[C@H](c1ccccc1)C(C)C 8748717 QOAFCHTUSNQKHL-HKUYNNGSSA-N 324.468 4.617 0 40 DJAB O=C(O)/C=C/c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 12394667 KKRIHXOQXBHDIE-VOTSOKGWSA-N 323.175 4.670 0 40 DJAB CCCCC/C=C\C/C=C/CCCCCCCC(=O)NCCO 31260974 KQXDGUVSAAQARU-IXWMQOLASA-N 323.521 4.908 0 40 DJAB CCCOc1ccc(Br)cc1CNc1ccccc1 37186016 AKJXSMPYQNJVTN-UHFFFAOYSA-N 320.230 4.850 0 40 DJAB CC(C)Sc1c(Cl)cccc1NCc1nnc(C2CC2)o1 86210663 RZBMHYQETHYWKL-UHFFFAOYSA-N 323.849 4.713 0 40 DJAB CCCCc1ccc(C(=O)CCN2CC[C@H]3CC[C@@H](C3)C2)cc1 104069826 SNFKPHYOEJSMPB-MOPGFXCFSA-N 313.485 4.724 0 40 DJAB CC(C)Oc1cccc(NC(=O)c2ccc(Cl)cc2F)c1 223628432 ASSXDLPJJDXTOC-UHFFFAOYSA-N 307.752 4.519 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(F)c(F)c2)cc1C 225706981 UEMLBUNWTQYJOD-GFCCVEGCSA-N 320.408 4.629 0 40 DJAB CC(C)c1scnc1NC(=O)[C@@H](C)c1cc2ccccc2o1 585084144 KUXKUKUMMBMSTM-NSHDSACASA-N 314.410 4.755 0 40 DJAB CCc1ccc(NC(=O)COc2ccc([C@H](C)CC)cc2)cc1 588392 BKJBZFJETUDRBL-OAHLLOKOSA-N 311.425 4.780 0 40 DJAB O[C@H]1C[C@H](c2ccccc2)C1(c1ccccc1)c1ccccc1 1870546 MNVYYHYJVYHRLU-RTWAWAEBSA-N 300.401 4.521 0 40 DJAB CC(C)(C)C1CCC2(CC1)SCC(=O)N2c1cccc(F)c1 4576239 SHIWDBSVUOHFOJ-UHFFFAOYSA-N 321.461 4.838 0 40 DJAB COc1cc2c(cc1OC)-c1cc(-c3ccccc3F)cn1CC2 5306762 JCWMWIQEVHXWDB-UHFFFAOYSA-N 323.367 4.535 0 40 DJAB Cc1c(Cl)cccc1NC(=O)CSCc1cccc(F)c1 7146190 UMFIGVRWTQHBPK-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB COc1c(C)cccc1C(=O)Nc1ccc(Cl)cc1Cl 9141644 LNCQXWNQDQAOEF-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB CSCc1c(C(=O)N(C)c2ccccc2)oc2ccccc12 14201958 XBDPBADLHPMDJX-UHFFFAOYSA-N 311.406 4.572 0 40 DJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2cccc(C)c2C)c1 21619704 VEHCNUWRVRXTAC-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB CCCCC(=O)N(Cc1ccc(Cl)cc1)Cc1ccco1 28228455 PFGANIXBPQHZDH-UHFFFAOYSA-N 305.805 4.652 0 40 DJAB Cc1csc(NC(=O)c2ccc(-c3cccs3)cc2F)n1 32914341 WCRUDRCQTUXADX-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB CCSc1ccc(C(=O)c2ccccc2Br)cc1 43210161 ADICNTWFPGVJRE-UHFFFAOYSA-N 321.239 4.792 0 40 DJAB Cc1cc(CNc2cnc3ccccc3n2)c2[nH]c(C)c(C)c2c1 65750175 VTCPTXDSKQLICL-UHFFFAOYSA-N 316.408 4.648 0 40 DJAB c1ccc(CN2CCCC[C@@H]2c2ccc3ncccc3c2)cc1 72221813 HZRPFEXDVGSBOX-OAQYLSRUSA-N 302.421 4.962 0 40 DJAB C[C@H](NCc1nc2cc(Cl)ccc2[nH]1)c1ccc(Cl)cc1 96997329 POCWNSWMMDBTTN-JTQLQIEISA-N 320.223 4.721 0 40 DJAB Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(C)c(C)c1)CC(C)(C)O2 223703128 OAQMEYUNBDZXAM-GOSISDBHSA-N 323.436 4.644 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(=C2CC2)CC1 238853679 JSLYJGCTTQFOJZ-UHFFFAOYSA-N 311.212 4.712 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 260492777 UYGGMNNTDHZALQ-RKLWJJNISA-N 323.889 4.516 0 40 DJAB O=C(CSc1cccc2ccccc12)N1CCc2ccccc21 409212092 OVJOQLPUYABJLQ-UHFFFAOYSA-N 319.429 4.521 0 40 DJAB CC[C@@H](NCc1ccsc1C)c1ccc(OC(F)F)cc1 585085941 ZQSFAGIKUKXMRM-OAHLLOKOSA-N 311.397 4.899 0 40 DJAB O=C(c1ccc(C2CCCC2)cc1)N1CC[C@H](c2ccccc2)C1 1528466457 BOBDLAFPJHHUML-NRFANRHFSA-N 319.448 4.974 0 40 DJAB CC(C)(C)c1ccc(C2=NC3(CCCCCC3)NC2=S)cc1 1889219218 ZRUZLHAVVUEIQV-UHFFFAOYSA-N 314.498 4.754 0 40 DJAB CC(C)Sc1nc(SC(C)C)c2c3c([nH]c2n1)CCCC3 98961 NJRMUFAXLQMVKC-UHFFFAOYSA-N 321.515 4.838 0 40 DJAB COc1ccc(-n2cc(-c3ccc(Cl)cc3)[nH]c2=S)cc1 392234 IKRSEZLYYLQKIU-UHFFFAOYSA-N 316.813 4.864 0 40 DJAB CCSc1ncnc2c(-c3ccc(Cl)cc3)nsc12 411152 XXFLRNZJJKJMCN-UHFFFAOYSA-N 307.831 4.519 0 40 DJAB CC[C@H]1[C@@H](C)[C@@H](Nc2ccccc2)c2ccccc2N1C(C)=O 549779 OKVUYXINBKFLCD-HEFCMCLBSA-N 308.425 4.621 0 40 DJAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1 712221 QNXXWUCWZJDNQL-UHFFFAOYSA-N 320.742 4.813 0 40 DJAB CC(=O)O[C@H]1c2ccccc2N[C@@H](c2cccs2)C1(C)C 5606433 YUJZOYKBEAAFOL-HOTGVXAUSA-N 301.411 4.545 0 40 DJAB Cc1cc(F)ccc1NC(=O)C(c1ccccc1)c1ccccc1 5617684 FTZUCGHRDKZVMA-UHFFFAOYSA-N 319.379 4.905 0 40 DJAB O=C(NCc1ccccc1F)c1ccccc1Oc1ccccc1 5630823 DHYCGCNZOORZMB-UHFFFAOYSA-N 321.351 4.548 0 40 DJAB Cc1ccc(F)cc1NC(=O)Cc1ccc(-c2ccccc2)cc1 6839810 KRNRYSWXVKIDOQ-UHFFFAOYSA-N 319.379 4.982 0 40 DJAB COc1cccc(-c2noc(-c3cc(Cl)ccc3Cl)n2)c1 7781494 ZHNSOQNPNJORNO-UHFFFAOYSA-N 321.163 4.719 0 40 DJAB O=C(Nc1ccc(S)cc1)Nc1ccc(Cl)c(Cl)c1 16428426 OUBPZBAUCWGQHY-UHFFFAOYSA-N 313.209 4.926 0 40 DJAB Fc1ccc(OCc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 33327192 WVIGDIZQUOYERG-UHFFFAOYSA-N 311.143 4.588 0 40 DJAB CSc1ccc(C)c(C(=O)N2CCC[C@@H]2c2ccsc2)c1 40107701 RCDIUMPFZRXBHS-MRXNPFEDSA-N 317.479 4.756 0 40 DJAB Cc1ccccc1C(=O)Nc1ccc(CN2CCCC[C@H]2C)cc1 40119464 CTWACDMFEJYJTL-QGZVFWFLSA-N 322.452 4.622 0 40 DJAB C[C@H](N[C@@H](C)c1ccccc1Br)c1ccsc1 50340931 CDEUGZHQUFQCFZ-QWRGUYRKSA-N 310.260 4.922 0 40 DJAB CCCCC(=O)Nc1ccc(Cl)cc1[C@@H](O)c1ccccc1 72229836 ULQMAFPKOCWJOB-SFHVURJKSA-N 317.816 4.550 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)c1cc(N)ccc1Cl 226265188 YQBFEWBDKZKJLV-NSHDSACASA-N 302.805 4.688 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1cccc(F)c1 408585458 FBXXJAJQFRTISL-UHFFFAOYSA-N 307.752 4.520 0 40 DJAB Cc1nc2cc(NC(=O)NCCC3=CCCCC3)ccc2s1 408978056 KLWRHUHQZXHCOQ-UHFFFAOYSA-N 315.442 4.617 0 40 DJAB C[C@H]1CCCC[C@H]1NC(=O)CSc1cccc2ccccc12 409176857 ZLJFITLXIZMOKA-WMLDXEAASA-N 313.466 4.627 0 40 DJAB CC[C@@H](C)n1c(-c2ccc(C)cc2)nc2nc3ccccc3nc21 538034 NDWBNZUJTGOTOJ-CQSZACIVSA-N 316.408 4.926 0 40 DJAB CC(C)(C)CCCC(CCCC(C)(C)C)(C(=O)O)C(=O)O 1648388 XVDMTKFMCVLCSU-UHFFFAOYSA-N 300.439 4.575 0 40 DJAB Fc1ccccc1COc1ncnc2c(Cl)cc(Cl)cc12 3323082 VKPOKPNEHBYHDA-UHFFFAOYSA-N 323.154 4.655 0 40 DJAB C[C@H](NC(=O)c1ccccc1-c1ccccc1)c1ccc(F)cc1 3339608 WTZKYDDQZGARLC-HNNXBMFYSA-N 319.379 4.984 0 40 DJAB COc1ccc2ccccc2c1CN[C@@H](C)CCc1ccccc1 4695066 NXJHVBQTAWEKDP-KRWDZBQOSA-N 319.448 4.959 0 40 DJAB C[C@H](Oc1cccc2ccccc12)C(=O)NCCC1=CCCCC1 6010743 OJPQQPWTMGYQGG-INIZCTEOSA-N 323.436 4.614 0 40 DJAB Clc1ccc(-c2csc(NNc3ccccc3)n2)cc1 7273413 VARVXWWYYALCJW-UHFFFAOYSA-N 301.802 4.903 0 40 DJAB CC(C)CC[C@]1(CC(=O)N2CCCCC2)CCO[C@@H](C(C)C)C1 9048851 RHKIVGUDTGEVON-QUCCMNQESA-N 323.521 4.647 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccccc2C(C)C)c1 9695545 HEGIUIHGUBFENJ-INIZCTEOSA-N 311.425 4.833 0 40 DJAB O=C(C[C@H]1C=CCC1)Nc1nc(-c2cc3ccccc3o2)cs1 9873395 FZWDRSMOWXLKPI-LBPRGKRZSA-N 324.405 4.851 0 40 DJAB Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)c(C)c1 11916868 LCTXHWUKHSSALK-UHFFFAOYSA-N 324.355 4.658 0 40 DJAB Cc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1F 15084693 GHQNBXNUNXUNOO-UHFFFAOYSA-N 310.372 4.577 0 40 DJAB Cc1ccc2cccc(OCc3cc(-c4ccccc4)on3)c2n1 15554929 CGGAPHAEUYEAAK-UHFFFAOYSA-N 316.360 4.777 0 40 DJAB Fc1ccc(Oc2ncnc3c2oc2ccccc23)c(Cl)c1 21117127 XZEFSQHWFQHFJV-UHFFFAOYSA-N 314.703 4.961 0 40 DJAB CN(Cc1nc2ccccc2o1)Cc1cccc(Cl)c1Cl 26480702 WINCQEDHHXOKDS-UHFFFAOYSA-N 321.207 4.767 0 40 DJAB O=C(CSc1cccc2ccccc12)Nc1ccccc1F 32691999 JNSOYNCNXBGALT-UHFFFAOYSA-N 311.381 4.710 0 40 DJAB CC1=CC(C)(C)N(C(=O)CCc2ccccc2)c2ccccc21 59501067 GRUOIWBUQPKTTB-UHFFFAOYSA-N 305.421 4.848 0 40 DJAB COc1ccc(C)c(NC(=S)Nc2cccc(Cl)c2F)c1 71326183 SDKLQGODBGBHBF-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB Cc1ccccc1SCC(=O)O[C@H](C)c1cccc(F)c1 75572705 AZPWGXJHMRMJLM-CYBMUJFWSA-N 304.386 4.531 0 40 DJAB CC(=O)c1ccc(Cl)c(NC(=O)NCCC2=CCCCC2)c1 83843710 YMMQRDHSBOGWLJ-UHFFFAOYSA-N 320.820 4.555 0 40 DJAB C[C@H](c1ccc(Cl)cc1)N(C(=O)[C@H]1C[C@H]2CC[C@H]1C2)C1CC1 107330900 JNEMNOUYOLRIMC-SDCOAXJVSA-N 317.860 4.828 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1Cl 216279445 AZNHVZNPJUVFKL-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB S=C(Nc1ccccc1Cl)NC1(c2ccco2)CCCC1 225844274 ISDVEAPPLXDBTA-UHFFFAOYSA-N 320.845 4.689 0 40 DJAB O=C(Nc1cccs1)N[C@H](c1ccsc1)c1cccs1 390826158 DJTXXRIHWRHBFN-CYBMUJFWSA-N 320.464 4.782 0 40 DJAB CCOC(=O)CCCC(=O)c1cc(Cl)cc(Cl)c1Cl 575361547 QHTFTPOCVMWXKK-UHFFFAOYSA-N 323.603 4.563 0 40 DJAB O=C(NCc1cc(-c2ccoc2)cs1)c1ccccc1Cl 1775969525 BAIFJSKCVBSTJM-UHFFFAOYSA-N 317.797 4.592 0 40 DJAB O=C(Nc1ccc(O)cc1)c1sc2ccccc2c1Cl 68573 SIPMRUONWCVUBL-UHFFFAOYSA-N 303.770 4.513 0 40 DJAB O=C(c1ccco1)c1cn(Cc2ccc(F)cc2)c2ccccc12 560604 YYIWNGXNDVFHJU-UHFFFAOYSA-N 319.335 4.653 0 40 DJAB C[C@@H](c1ccccc1)N1OC1(c1ccccc1)c1ccccc1 1581410 OZSZMZQRLSYNMX-LBOXEOMUSA-N 301.389 4.896 0 40 DJAB CCn1nc(C)c2c(C(F)F)cc(-c3ccc(C)c(C)c3)nc21 2732621 NWMCVKVECOTALX-UHFFFAOYSA-N 315.367 4.981 0 40 DJAB O=C(/C=C/c1ccco1)Nc1ccccc1Oc1ccccc1 3551867 NFQOJVJYGSMJEG-OUKQBFOZSA-N 305.333 4.724 0 40 DJAB COc1ccc(NC(=O)CCc2ccccc2Cl)cc1Cl 10458045 PRCZHADXBBQMGR-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB O=C(N[C@@H](CCCc1ccccc1)c1ccccc1)c1ccoc1 11078547 JFFNNPOYYTYLDQ-FQEVSTJZSA-N 319.404 4.774 0 40 DJAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1ccccc1 12977030 SYDXNUIZFIAXAJ-RDRICISKSA-N 305.377 4.666 0 40 DJAB CCCc1nc2ccc(NC(=O)c3ccc(F)cc3)cc2s1 14291703 CCBDEIRMZONSGF-UHFFFAOYSA-N 314.385 4.640 0 40 DJAB CC(C)c1ccccc1O[C@@H](C)C(=O)N1CCCc2ccccc21 20481343 NCSORLVYVNHICO-INIZCTEOSA-N 323.436 4.557 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C)c3C)no2)cc1C 27795773 NPZSWJDMHUHPKO-UHFFFAOYSA-N 320.392 4.828 0 40 DJAB Cc1nn(C(C)C)c2nc(-c3ccccc3)cc(C(F)F)c12 36616714 QSXXOQIXDBXVNC-UHFFFAOYSA-N 301.340 4.925 0 40 DJAB C[C@@H](NC(=O)c1ccccc1-c1ccccc1)c1cccc(F)c1 69587427 QBVJMPMYOUMAEF-OAHLLOKOSA-N 319.379 4.984 0 40 DJAB Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4C=C[C@H]3C4)n2)cc1C 102089493 BPYQJBVSQOTNSU-OFQRWUPVSA-N 324.449 4.578 0 40 DJAB Cc1ccc(/N=c2/scc(-c3ccc(Cl)cc3)n2C)cc1 103456988 FNQSEGZQQCJLDV-HTXNQAPBSA-N 314.841 4.948 0 40 DJAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccccc1F 4162969 IDEIOWXDGJQPEK-UHFFFAOYSA-N 321.779 4.585 0 40 DJAB O=C(CCCc1ccccc1)c1ccc(Br)cc1 5773324 UDRSFXZFZAAYRZ-UHFFFAOYSA-N 303.199 4.655 0 40 DJAB Clc1cnc(Oc2ccc(Br)cc2)c(Cl)c1 6584278 GCLIDYCXGMBMEX-UHFFFAOYSA-N 318.985 4.943 0 40 DJAB CCCCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21 13712221 BLWOYTBXVJUZAD-UHFFFAOYSA-N 318.424 4.930 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(C)cc2C)cc1Cl 13935136 SNVYZSJWAFZHPY-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB Clc1ccc(CNCc2ccccc2Cl)c(Cl)c1 16449750 OUIKPUAPYHYCLX-UHFFFAOYSA-N 300.616 4.937 0 40 DJAB CCc1ccc(NCc2cc(Br)ccc2OC)cc1 37301799 BJIUUVPVZLVHOB-UHFFFAOYSA-N 320.230 4.632 0 40 DJAB C[C@H](NC(=O)[C@H]1CCCc2ccccc21)c1cccc(Cl)c1 40058250 AQESSQZYXOTCLR-UGSOOPFHSA-N 313.828 4.637 0 40 DJAB CCCCCc1ccc(C(=O)c2ccc(OC(C)=O)cc2)cc1 43209957 KJCHWECQLKIHAQ-UHFFFAOYSA-N 310.393 4.576 0 40 DJAB Cc1cc2nc(-c3cc(N)c(Cl)cc3Cl)[nH]c2cc1C 70461514 GTYPNUAQUPVEFG-UHFFFAOYSA-N 306.196 4.736 0 40 DJAB C[C@@H](NC(=S)N1CCC[C@H]1c1cccs1)c1ccccc1 84656608 YYDWGKLABCWICM-HIFRSBDPSA-N 316.495 4.521 0 40 DJAB Cc1ccsc1[C@@H](C)N[C@@H](c1ccccc1)c1ccccn1 89702003 GOHNSRLAWFUMIQ-QAPCUYQASA-N 308.450 4.892 0 40 DJAB CCCO[C@](C)(CCC)C(=O)Nc1ccc(O[C@H](C)CC)cc1 225737652 PTPXTMWQYDDDBZ-DNVCBOLYSA-N 321.461 4.788 0 40 DJAB O=C1CCSc2ccc(Cl)cc2N1Cc1ccc(F)cc1 1392632 MXZXEZNQXLMECB-UHFFFAOYSA-N 321.804 4.508 0 40 DJAB CC[C@@]1(C)C[C@@](CCNCc2ccccc2)(C(C)C)CCO1 2111479 WQVPNGWXOMBDFI-PMACEKPBSA-N 303.490 4.788 0 40 DJAB biogenic Cc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1Cl 2562004 DUAMEIMKGVWYAQ-UHFFFAOYSA-N 320.219 4.895 0 40 DJAB Cc1ccc(C(=O)Oc2ccc(Cl)c3cccnc23)cc1C 5555584 UJDQWWAUBFASAM-UHFFFAOYSA-N 311.768 4.724 0 40 DJAB Cc1cccc(NC(=S)Nc2ccc(Cl)cc2Cl)n1 6276310 LTBNKFGZGHPFNT-UHFFFAOYSA-N 312.225 4.506 0 40 DJAB O=C1CCCN1c1nc(-c2ccc(-c3ccccc3)cc2)cs1 6602983 PJCJRGGXNHPJIY-UHFFFAOYSA-N 320.417 4.604 0 40 DJAB Cc1ccc(C)c(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)c1 12488787 BTDWUCRONPTWLV-UHFFFAOYSA-N 324.449 4.772 0 40 DJAB CCCOc1cccc(C(=O)Nc2ccc(C)c3ncccc23)c1 41156676 QOFHUHKCMPZMBK-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB CC(C)=C[C@H]1[C@@H](C(=O)Nc2cccc(OC(F)F)c2C)C1(C)C 58341490 MONOWMWXQYMZEV-WFASDCNBSA-N 323.383 4.773 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)/C=C/c2ccccc2Cl)c1 59351418 ORDLUZLJZRQEMN-NKSUMMKUSA-N 313.828 4.847 0 40 DJAB Brc1cncc(OCc2cccc3ccccc23)c1 70486493 WZSKGRXIGLOUQL-UHFFFAOYSA-N 314.182 4.576 0 40 DJAB Cc1nc(C)c(CNC2(c3ccccc3)CCCCC2)s1 76018119 VUBKOYDHIHBGSK-UHFFFAOYSA-N 300.471 4.709 0 40 DJAB COc1cccc(NC(=O)N(C)[C@H](c2ccccc2)C(C)C)c1 95958897 SBGLHZPKYISMMZ-SFHVURJKSA-N 312.413 4.556 0 40 DJAB CC(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1C 98087278 PTNDQYLLFVQQNE-UHFFFAOYSA-N 308.381 4.885 0 40 DJAB Brc1ccc2c(c1)c1ccccc1c1nccnc21 118823159 KXYKBLDZTGRHAC-UHFFFAOYSA-N 309.166 4.699 0 40 DJAB CCOc1ccc2c(c1)c(CNC(C)C)c(C)n2CC(C)C 223769445 FKDYXPCVISHCCA-UHFFFAOYSA-N 302.462 4.502 0 40 DJAB CCCCOc1ccc(C(=S)NCc2cccc(C)c2)cc1 408573720 KDCDATWTHOOXQN-UHFFFAOYSA-N 313.466 4.639 0 40 DJAB CC(C)(C)c1ccccc1NC(=O)c1cccc(OC(F)F)c1 374234 GXIDORAJMBRUIL-UHFFFAOYSA-N 319.351 4.838 0 40 DJAB CCN(CC)c1ccc(C(=N)c2ccc(N(CC)CC)cc2)cc1 1665693 HPKYMNAXAKNZCR-UHFFFAOYSA-N 323.484 4.795 0 40 DJAB CC(C)(C)c1ccccc1NC(=S)NCCc1ccccc1 6317507 DHNGTRPBJQWDLE-UHFFFAOYSA-N 312.482 4.513 0 40 DJAB Cc1ccc(Cl)c(NC(=O)NC2CCCCC2)c1Cl 6501746 FYVNMEOFHLCDQY-UHFFFAOYSA-N 301.217 4.756 0 40 DJAB C[C@@H](NCc1nc2ccccc2o1)c1ccc(Cl)cc1Cl 8531603 RHBRLRVYGJLIML-SNVBAGLBSA-N 321.207 4.985 0 40 DJAB Cc1ccc2cccc(NC(=O)c3cccc4ccccc34)c2n1 8606783 WJZUAYVINRLGND-UHFFFAOYSA-N 312.372 4.949 0 40 DJAB aggregator C[C@@H](Sc1cc(-c2ccccc2)ncn1)C(=O)c1ccccc1 12016858 WPHBCOPKKUHQJW-CQSZACIVSA-N 320.417 4.507 0 40 DJAB COc1c(C)cccc1C(=O)Nc1ccc2c3c(cccc13)CC2 14258523 QRDAPLVGIRISIK-UHFFFAOYSA-N 317.388 4.508 0 40 DJAB c1ccc(-c2cnc(CN3CCC[C@@H]3c3ccsc3)o2)cc1 48234749 JNGYMEVZOOQQBK-MRXNPFEDSA-N 310.422 4.740 0 40 DJAB Cc1cc(C)c(NC(=O)NCc2cc(C)sc2C)c(C)c1 89568807 BUJHIIDBXXNSDF-UHFFFAOYSA-N 302.443 4.612 0 40 DJAB CC1(C)[C@]2(C)CC[C@]1(C(=O)Oc1cccc3ccccc13)CC2=O 100936172 PSTIEVYDDSOXCL-NHCUHLMSSA-N 322.404 4.531 0 40 DJAB Cc1c(Cl)cccc1NC(=O)Cc1ccc(Cl)cc1F 225478165 LLTFSPRKRZFYBG-UHFFFAOYSA-N 312.171 4.622 0 40 DJAB Cc1cccc(OC(=O)C(c2ccccc2)c2ccccc2)c1 999095 XUDUCSHWLJOMBC-UHFFFAOYSA-N 302.373 4.733 0 40 DJAB O=C(Nc1ccc(F)cc1)c1cc2cc3ccccc3nc2s1 1399192 YQFRXMGUFADPEM-UHFFFAOYSA-N 322.364 4.841 0 40 DJAB COc1ccc([C@H](Nc2ccccc2)C(=O)c2ccccc2)cc1 1671992 ZWTDNWLECNNVAH-FQEVSTJZSA-N 317.388 4.731 0 40 DJAB C[C@@H](C[C@H]1NCc2ccccc2-n2cccc21)c1ccccc1 4188336 VKQLZBAUQXLBJJ-QFBILLFUSA-N 302.421 4.815 0 40 DJAB Cc1cc(C)c2sc(NC(=O)c3ccc(Cl)s3)nc2c1 4264331 WBDAHQROZXOORY-UHFFFAOYSA-N 322.842 4.880 0 40 DJAB CCN(Cc1ccccc1)C(=O)Nc1cn(CC)c2ccccc12 5265897 HHWFOKSFSMTWMN-UHFFFAOYSA-N 321.424 4.715 0 40 DJAB CSc1ccccc1COC(=O)Nc1cccc(Cl)c1 5362255 HQQXWNLISYAEKN-UHFFFAOYSA-N 307.802 4.811 0 40 DJAB Cc1ccc(CSc2nc(Cl)c3c(n2)CCCC3)cc1 5541226 YZOFNFIZBCRIIM-UHFFFAOYSA-N 304.846 4.610 0 40 DJAB CC(C)CNCc1cc(Cl)ccc1OCc1ccccc1F 6883567 FHYHHNPOXMLJQZ-UHFFFAOYSA-N 321.823 4.804 0 40 DJAB Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 7308515 YEAXPWAUEVDEIA-UHFFFAOYSA-N 315.416 4.823 0 40 DJAB COc1ccc(-c2nc(-c3ccc(C)s3)cs2)cc1OC 8718859 NLIRQJJXNRZJIY-UHFFFAOYSA-N 317.435 4.864 0 40 DJAB CCOc1ccccc1NC(=O)CCSc1ccc(C)cc1 15657448 NSULLSCEPFLRSO-UHFFFAOYSA-N 315.438 4.515 0 40 DJAB CC(=O)Nc1ccc(NCc2c(Cl)cccc2Cl)cc1 21039496 YGNTXKNERASYPI-UHFFFAOYSA-N 309.196 4.564 0 40 DJAB O=C(Nc1nc2cc(Cl)c(Cl)cc2s1)c1ccccc1 59116462 WGIINLWZUZUXPU-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB Cc1ccc(-c2nc(CN3CCC[C@@H]3c3ccc[nH]3)co2)c(C)c1 65565556 YWNJZQUCXXOBBG-LJQANCHMSA-N 321.424 4.624 0 40 DJAB CCOC(=O)c1cc(-c2ccccc2C(F)(F)F)[nH]c1Cl 115354089 CJQBBSJEKMIWRT-UHFFFAOYSA-N 317.694 4.531 0 40 DJAB CCC(=O)Nc1ccccc1SCc1ccc(Cl)cc1 225162393 SGUIPTPGBLIKLK-UHFFFAOYSA-N 305.830 4.981 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2ccc(F)cc2[C@H](C)CC1(C)C 260616175 GGSNENHBSBMIQD-WBMJQRKESA-N 307.409 4.561 0 40 DJAB COc1ccccc1NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 363998 NKTFPGBZHFKELB-HNNXBMFYSA-N 311.425 4.636 0 40 DJAB CC[C@H](C)c1ccc(OCC(=O)Nc2c(C)cccc2C)cc1 505777 BKZDTMRUGVJKCA-AWEZNQCLSA-N 311.425 4.834 0 40 DJAB CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccccc1C 550653 ZNQUBDSGGPNQSB-UHFFFAOYSA-N 307.393 4.849 0 40 DJAB CCOc1ccc([C@H]2Nc3c(C)cccc3-c3cc(C)nn32)cc1 818127 XRSQFHCCMYRKDL-FQEVSTJZSA-N 319.408 4.538 0 40 DJAB O=C(Oc1c(Cl)cccc1Cl)c1ccc(Cl)cc1 1598208 JRHDIFWNXNKQAU-UHFFFAOYSA-N 301.556 4.866 0 40 DJAB Cc1ccccc1C(=O)CCc1cccc(Br)c1 2516693 OZZLYKVMVJEOCO-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB O=C(CCCOc1ccccc1)Nc1ccc2ccccc2c1 2618643 HODOSRRLBMWFBF-UHFFFAOYSA-N 305.377 4.638 0 40 DJAB Cc1ccsc1-c1cnc(OC(C)(C)C)nc1OC(C)(C)C 4419597 SKZZUUGUEVGZEH-UHFFFAOYSA-N 320.458 4.868 0 40 DJAB O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cccs1 5559012 XPJITPSJQPMKDW-UHFFFAOYSA-N 320.826 4.777 0 40 DJAB O=C(Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1Cl 6219846 KJTPLTWUGBCJOF-UHFFFAOYSA-N 314.599 4.828 0 40 DJAB CCCCCNCc1ccc(OCc2ccccc2)c(OC)c1 7261287 XXCXAQGDZDJJEW-UHFFFAOYSA-N 313.441 4.554 0 40 DJAB C[C@@H](NC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1 7676251 GBDUMNMDPSQWME-SNVBAGLBSA-N 308.809 4.527 0 40 DJAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CC1(Cl)Cl 12779835 VHMCJNVQXUGZEY-GFCCVEGCSA-N 322.191 4.611 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C)c1 13710412 ROJNKQDAONBGQQ-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB CCn1c(SCc2cccc(C)c2)nnc1-c1cccs1 14062495 MLKQQMXQHVURAT-UHFFFAOYSA-N 315.467 4.627 0 40 DJAB O=C(NC1CCCCCCC1)c1ccc(N2CCCCC2)cc1 14397856 MXBPHHLBKMTPJL-UHFFFAOYSA-N 314.473 4.520 0 40 DJAB CN(C)/C=C/C(=S)N1c2ccccc2Sc2ccccc21 16163030 SZCNYRYWVNVWJU-VAWYXSNFSA-N 312.463 4.692 0 40 DJAB C[C@H](NC(=O)C[C@@H]1C=CCC1)c1ccc(-c2ccccc2)cc1 23200143 ADTZXBQRGRUQHO-DLBZAZTESA-N 305.421 4.887 0 40 DJAB Cc1nc(S[C@H](C)c2nc(C(C)C)no2)n(CC(C)C)c1C 48325865 NREUFQIXPDOAOH-CYBMUJFWSA-N 322.478 4.516 0 40 DJAB CCCCN1CCC[C@H]1c1ccc(N(C(C)C)C(C)C)nc1 72212962 TZNLNBFQQGEYML-SFHVURJKSA-N 303.494 4.642 0 40 DJAB CC(C)[C@H](C)S(=O)(=O)[C@@H](C)c1ccc(Cl)cc1Cl 78843885 GWENGDZNDKBFID-UWVGGRQHSA-N 309.258 4.514 0 40 DJAB O=C(Nc1c(F)cc(F)cc1-c1ccccc1)[C@@H]1C[C@H]1C1CC1 95409140 ZFDZWJROTMLNSJ-GOEBONIOSA-N 313.347 4.616 0 40 DJAB CCC(=O)N[C@@H]1CCCCC[C@@H]1c1ccccc1C(F)(F)F 95458901 KNUNPKHXOAALJS-UKRRQHHQSA-N 313.363 4.648 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)c1cccc2c1CCCC2 96171242 SXUBRQXYNLOCMF-UHFFFAOYSA-N 303.764 4.610 0 40 DJAB CC[C@H](c1ccccc1)[S@@](=O)[C@H](C)c1c(F)cccc1F 108351937 ZOBKMYLPMBHCLW-YDZGXFTCSA-N 308.393 4.926 0 40 DJAB CCC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C 223215934 RHBAMKGNGGOYJC-INIZCTEOSA-N 301.430 4.559 0 40 DJAB CCOc1cc(CNc2cccc(C)c2C)cc(Cl)c1OC 409111728 DRRRNTDXKXCKGH-UHFFFAOYSA-N 319.832 4.976 0 40 DJAB C[C@@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccccn1 539961701 XXWADCUTJMWXCM-OAHLLOKOSA-N 314.392 4.569 0 40 DJAB CC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)c(C)s1 314014 HKMKQYKLHVJRKA-UHFFFAOYSA-N 308.406 4.744 0 40 DJAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(F)cc3)nc12 2713884 LEJNFINXPXSFAW-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB CC(=O)Nc1ccccc1C(c1ccc(C)o1)c1ccc(C)o1 4844301 PJSXIASJULSANM-UHFFFAOYSA-N 309.365 4.628 0 40 DJAB O=C(CCCOc1ccccc1)Nc1cc(Cl)ccc1Cl 5559873 KOHMWDVMIHOGQW-UHFFFAOYSA-N 324.207 4.791 0 40 DJAB O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)oc1C(F)(F)F 5675780 UMUWHXLZKPSRLI-UHFFFAOYSA-N 324.176 4.682 0 40 DJAB CCCC(CCC)C(=O)Nc1ccc(Br)cc1C 8714241 BQOOAFJEEBBOOS-UHFFFAOYSA-N 312.251 4.912 0 40 DJAB Cc1ccc(Nc2nc(CSc3ccccn3)cs2)cc1 8725994 SLICONNIZBFPPP-UHFFFAOYSA-N 313.451 4.882 0 40 DJAB C[N+]1=C(/C=C\Nc2ccc(Cl)cc2)C(C)(C)c2ccccc21 17125103 IZARYHZRPLWLDH-UHFFFAOYSA-O 311.836 4.972 0 40 DJAB CC[C@@H](NC(=O)[C@H](C)Sc1ccc(C)cc1)c1ccccc1 20104902 NKKBYCMJRCUUEX-MAUKXSAKSA-N 313.466 4.743 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c1 20491549 FUTJENDZQRLGLF-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB C[C@@H]1c2cc(Cl)ccc2O[C@@H]2c3ccc(Cl)cc3C(=O)N12 35324776 ZCXLIHVLCDZOOI-VPTHRUTESA-N 320.175 4.601 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](CC)Oc1ccc(C)c(C)c1 44900721 DQIDIINTUDMTGS-LJQANCHMSA-N 311.425 4.662 0 40 DJAB CCC[C@H](OC)c1oc2ccccc2c1C(=O)c1ccc(O)cc1 77286509 PTBKCIBTSCQQPG-KRWDZBQOSA-N 324.376 4.857 0 40 DJAB in-vitro O=C(CCc1cccc2ccccc12)NCCCc1ccccc1 222672663 QJURJRUYWDUIKV-UHFFFAOYSA-N 317.432 4.521 0 40 DJAB Cc1cccc(C)c1C[C@H](Oc1ccccc1C(C)C)C(=O)O 225031311 YEGVLYJDQQZZNQ-IBGZPJMESA-N 312.409 4.502 0 40 DJAB CCCCOc1c(Cl)cc(Br)c2cccnc12 225393625 HYZMCOFSRUCOST-UHFFFAOYSA-N 314.610 4.830 0 40 DJAB Cc1ccc(C)c(NC(=O)CCCOc2cc(C)ccc2C)c1 1779264 ZAVPJUWSBKENKF-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB CCCCc1c2c(nn1-c1ccccc1F)CC(C)(C)CC2=O 2504042 NKALOTCFXSSNPG-UHFFFAOYSA-N 314.404 4.509 0 40 DJAB Cc1ccccc1CCC(=O)c1ccc(Br)c(F)c1 2516385 NBYYDLFXORILBL-UHFFFAOYSA-N 321.189 4.712 0 40 DJAB Cc1cccc(NCC(=O)Nc2cccc3ccccc23)c1C 3305075 VALNBDGZUZOKSI-UHFFFAOYSA-N 304.393 4.507 0 40 DJAB CCCc1nc(SCc2ccc(OC)cc2)n(C)c1CCC 4024024 ZVMVPYRGUQVVBB-UHFFFAOYSA-N 318.486 4.626 0 40 DJAB CC[C@@H](C)[C@@H](C(=O)Nc1cc(F)ccc1F)c1ccccc1 13007141 ZBFICRVIOYLUIW-SJKOYZFVSA-N 303.352 4.733 0 40 DJAB CN(C(=O)/C=C/c1ccc(Cl)cc1Cl)c1ccccc1 13646369 XZMMLAPTQKWYJZ-CSKARUKUSA-N 306.192 4.670 0 40 DJAB CCOc1ccc(NC(=S)Nc2ccc(F)cc2Cl)cc1 16221497 KYNNNSFKPTVOBB-UHFFFAOYSA-N 324.808 4.687 0 40 DJAB Cc1cc2occ(CC(=O)N[C@@H](C)C(C)C)c2cc1C(C)C 25975081 ALRHQWSFXKSPQW-AWEZNQCLSA-N 301.430 4.568 0 40 DJAB Fc1cc(CSc2ncnc3ccccc23)c2ncccc2c1 31612412 JPOMDBMWHYKVIQ-UHFFFAOYSA-N 321.380 4.609 0 40 DJAB Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1Cl 40995176 XYNJVCAUHOSHAD-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB Cc1ccc([C@H](OC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1 104333403 UHZGETFOMOYETC-JAXLGGSGSA-N 321.464 4.726 0 40 DJAB Cc1ccc(CCC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1C 223250794 YGEOJHTYUKBVEB-KRWDZBQOSA-N 321.464 4.602 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)C2(c3ccccc3)CCCC2)cc1 224539845 PQKHYGRPLPQXIS-QGZVFWFLSA-N 321.464 4.938 0 40 DJAB COc1ccc([C@@H](C)N[C@@H]2CSc3ccccc32)cc1Cl 531967868 CXURBIZYHJZNKA-IAQYHMDHSA-N 319.857 4.846 0 40 DJAB O=C(COCc1ccccc1)c1ccc(-c2ccccc2)c(F)c1 575357695 SUAYXEGWNNHEMO-UHFFFAOYSA-N 320.363 4.892 0 40 DJAB CCCCC/C=C/C[C@H](C)[C@H](OC)[C@H](NC)C(=O)CCCC 1570007652 RTFCOSZLHWTMTN-JKTQTUIQSA-N 311.510 4.511 0 40 DJAB CCOc1ccc(N2C(=O)c3ccccc3NC2(CC)CC)cc1 35072 AZMUHZUEVQVNDF-UHFFFAOYSA-N 324.424 4.674 0 40 DJAB COc1ccc(SCn2c(=S)oc3ccccc32)cc1 497071 GWQGEBIXXJAWBV-UHFFFAOYSA-N 303.408 4.722 0 40 DJAB CCCC[C@H](CC)CO[C@@H](C)OCc1cccc(OC)c1OC 1649324 ZZGKAHQQYQUQRC-CVEARBPZSA-N 324.461 4.799 0 40 DJAB Fc1ccc2nc(Nc3nc4c(F)cccc4s3)sc2c1 4137669 NTBSUCRASDUTRD-UHFFFAOYSA-N 319.361 4.928 0 40 DJAB aggregator Cc1ccc(-c2cc(NC(=O)c3cccc(Cl)c3)on2)cc1 9306415 ZMAKKYATIIHZEM-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB COc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1OC 9379440 YTWMXBBZVIXJCA-UHFFFAOYSA-N 314.772 4.649 0 40 DJAB Cc1cc(C)cc(OCC(=O)Nc2c(Cl)cccc2Cl)c1 14372776 XUCKGOSLDCPJLC-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1C 20481096 PRYFVNGZQJXTBZ-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CC[C@@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccc(C)cc1 24589479 IFIQEHQOUODSIW-CRAIPNDOSA-N 313.466 4.743 0 40 DJAB Cc1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)cc1 67321675 SZAIKBVYKDQXHC-UHFFFAOYSA-N 301.802 4.911 0 40 DJAB FC(F)(F)c1ccnc(Nc2ccc(OC3CCCC3)cc2)n1 71797874 KCVYPTSHPVRMEY-UHFFFAOYSA-N 323.318 4.560 0 40 DJAB COc1ccc(-c2nnc(SCCC3CCCCC3)o2)cc1 78931827 FKQPUYOATQCESP-UHFFFAOYSA-N 318.442 4.808 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCC(=O)C[C@]4(C)[C@H]3CC[C@]12C 118935320 SKMQFVYNXDPUKB-PATVUPGHSA-N 316.485 4.803 0 40 DJAB CC[C@H](C)c1ccccc1NC(=O)c1ccc(Cl)c(N)c1 226265167 MJROPNZQDOJORZ-NSHDSACASA-N 302.805 4.688 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C1 226279404 CZNYAUISFXWYCE-LWYCANNGSA-N 318.501 4.595 0 40 DJAB Cc1cccc(Nc2nc(C)nc3sc4c(c23)CCCC4)c1 520433 DFNLPKSJMULTEL-UHFFFAOYSA-N 309.438 4.931 0 40 DJAB C[C@H](CNC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1 1426266 IVMITCRHGHQSAG-LLVKDONJSA-N 308.208 4.527 0 40 DJAB O[C@H]1C[C@@H](c2ccccc2)C1(c1ccccc1)c1ccccc1 1870548 MNVYYHYJVYHRLU-SFTDATJTSA-N 300.401 4.521 0 40 DJAB CCc1ccc(-c2csc(NC(=O)c3ccoc3C)n2)cc1 6124755 VGBMQYYVEDNWCG-UHFFFAOYSA-N 312.394 4.526 0 40 DJAB CC(=O)Nc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 20820998 VAAWSGLQFKNICQ-UHFFFAOYSA-N 310.180 4.531 0 40 DJAB COc1ccc(/C=C/C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 22606193 FPXYUMUJGRAWQU-YRYLYKBFSA-N 323.436 4.511 0 40 DJAB CCCCOCN(COCCCC)C12CC3CC(CC(C3)C1)C2 31761384 KRAGSAZKYMGNNU-UHFFFAOYSA-N 323.521 4.806 0 40 DJAB Cc1ccccc1[C@@]1(O)C[C@H](c2ccccc2)Oc2ccccc21 38337962 AKWDRVIKOPGSCC-YADHBBJMSA-N 316.400 4.755 0 40 DJAB CCSc1nnc(S[C@H](C)c2ccc(F)cc2)s1 40161896 AXNLOROWZJQKET-MRVPVSSYSA-N 300.449 4.643 0 40 DJAB CCc1cc2c(s1)N=C(S)CN=C2c1ccccc1Cl 91366176 VWFRDTLDEMPIJT-UHFFFAOYSA-N 320.870 4.775 0 40 DJAB Cc1cc([C@H](C)N[C@@H](C)c2cn(C(C)(C)C)nc2C)c(C)o1 96476773 UDNYGCOPTSABCS-STQMWFEESA-N 303.450 4.568 0 40 DJAB Cc1cc(NC(=O)c2cc3cc(Cl)ccc3o2)ccc1F 408604824 ILPQEKPYQQHCRA-UHFFFAOYSA-N 303.720 4.786 0 40 DJAB O=C(Nc1ccc(Cl)c(F)c1)Nc1ccc(Cl)c(F)c1 1889053487 APXXSUSXFAWKDV-UHFFFAOYSA-N 317.122 4.916 0 40 DJAB COc1ccc(-c2cc(=O)oc3cc4oc(C)c(C)c4cc23)cc1 95316 GOPSJQKWHHRHKO-UHFFFAOYSA-N 320.344 4.832 0 40 DJAB biogenic Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 364973 FJHJFHNYKRCRBL-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1ccc(F)cc1NC(=O)Cc1c(Cl)cccc1Cl 3566386 OYGFKKBHDABEAO-UHFFFAOYSA-N 312.171 4.622 0 40 DJAB c1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCCC2)cc1 3897182 ZRJHDVIQVQKWQR-SFHVURJKSA-N 304.393 4.500 0 40 DJAB CC(C)[C@@H](C(=O)NCc1ccccc1F)c1ccc(Cl)cc1 6260684 XLXXYQZZPRIJTO-QGZVFWFLSA-N 319.807 4.535 0 40 DJAB Cc1ccc(NC(=S)N(Cc2ccccc2)C(C)C)cc1C 6330320 DYFYMAOTOVDIKP-UHFFFAOYSA-N 312.482 4.911 0 40 DJAB Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(Cl)cc12 6539737 SBVSFWDBBRNVDQ-UHFFFAOYSA-N 303.720 4.786 0 40 DJAB Cc1c(C(=O)Nc2cccc3cccnc23)oc2c(F)cccc12 6881800 ZFHOGWIYQGJTQM-UHFFFAOYSA-N 320.323 4.681 0 40 DJAB Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1F 9909682 OUDAZVLPYKWPEV-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(C(=O)O)c1 13085883 WGFDXLUDXUHIBV-UHFFFAOYSA-N 311.164 4.579 0 40 DJAB CC(C)c1cccc(Oc2ccc(Br)cc2N)c1 14630996 ZYNJAZNMMQCRHX-UHFFFAOYSA-N 306.203 4.947 0 40 DJAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CCC2)c1ccccc1 15222353 KWUZAQNIKXLVCB-AWEZNQCLSA-N 317.388 4.642 0 40 DJAB CCOc1cccc(NCCOc2ccc(Cl)c(C)c2)c1 19738376 IAKIGHCOYZXESD-UHFFFAOYSA-N 305.805 4.538 0 40 DJAB COC(=O)c1c(/C=C/c2cccc3ccccc23)cccc1OC 35973647 AJFMAQGKCWBDCI-BUHFOSPRSA-N 318.372 4.805 0 40 DJAB CN(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)o1 39369626 VTZHFVOBHLZDPR-UHFFFAOYSA-N 324.449 4.662 0 40 DJAB O=C(Nc1nccs1)c1ccc(-c2ccccc2Cl)s1 40283699 BCUBABSDANQVAF-UHFFFAOYSA-N 320.826 4.777 0 40 DJAB Clc1ccc(-c2nc3ccccc3o2)c(Br)c1 73637658 BUXSCCNBUYFJEJ-UHFFFAOYSA-N 308.562 4.911 0 40 DJAB Cc1ccc(F)cc1NC(=O)Nc1ccc(C(F)(F)F)cc1 95067922 CVWNGDQAUSTBPP-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCO1 118917734 HKZWMSPWKAUXGZ-OYFJFRIHSA-N 316.485 4.757 0 40 DJAB COc1ccc(CCCC(=O)Nc2cc(C)cc(C)c2)cc1C 408915956 SKAKPPIKCNVUAQ-UHFFFAOYSA-N 311.425 4.582 0 40 DJAB Cc1ccc(-c2cccc(C(=O)O)c2OCc2ccccc2)cc1 585265790 QGHXKTKZZVZNPS-UHFFFAOYSA-N 318.372 4.939 0 40 DJAB CC(C)c1c(C(F)F)[nH]c2ccc(C(F)(F)F)cc2c1=O 685938153 KUMWQSKMGGBCRP-UHFFFAOYSA-N 305.246 4.608 0 40 DJAB CC(C)(C)c1ccc(COc2ncnc3cccc(F)c23)cc1 4109918 PVNMKQJWZMNLIG-UHFFFAOYSA-N 310.372 4.645 0 40 DJAB CCOc1ccc2nc(SCc3ccc(C)cc3)nc(C)c2c1 4320879 MKYRNEXHQCOQSF-UHFFFAOYSA-N 324.449 4.938 0 40 DJAB Cc1ccc(CC(=O)Nc2cccc(Cl)c2Cl)c(C)c1 5268120 PAQJOHWLFCPMJN-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB COc1ccccc1/C=C/c1nc2ccccn2c1NC(C)(C)C 6293980 BKKUMZMZKHZEOF-OUKQBFOZSA-N 321.424 4.724 0 40 DJAB CCCc1cc(-c2nc(-c3ccccc3OC)cs2)ccn1 6719711 UIQZGUHSTKZKGY-UHFFFAOYSA-N 310.422 4.833 0 40 DJAB COc1cccc(-c2nc(-c3cc(F)ccc3OC)cs2)c1 12800173 CZDXBXMJSOFASY-UHFFFAOYSA-N 315.369 4.633 0 40 DJAB Cc1cccc(NC(=S)Nc2cccc(Cl)c2F)c1C 16318549 UOYQPMGUEWNJJC-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB O=C(Nc1cccnc1Oc1ccccc1)c1cccc(Cl)c1 40087985 UISBNHWXFUFWKX-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)NC1CCCCCCC1 44946672 NFKCALSBWNVYQL-SFHVURJKSA-N 317.473 4.690 0 40 DJAB CCc1ccc([C@H](C)NC(=O)c2ccc(OC(C)C)cc2)cc1 78457611 LXJUVTSXYYEVKG-HNNXBMFYSA-N 311.425 4.527 0 40 DJAB Cc1c([C@@H](N[C@@H](C)c2cnccn2)C(C)C)oc2ccccc12 95967926 HZMADFNCONRIHY-KSSFIOAISA-N 309.413 4.579 0 40 DJAB COc1cc(Cl)c2[nH]c(-c3ccc(C)c(Cl)c3)nc2c1 216916123 IJAYCWQOVGPPFR-UHFFFAOYSA-N 307.180 4.854 0 40 DJAB C[C@H](O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 257345571 BSQKCQWUHCAKQY-FLFMNZAJSA-N 320.517 4.531 0 40 DJAB CC(C)OC(=O)N[C@H]1c2ccccc2CSc2ccccc21 347591 YDIWRWPZLZRROJ-KRWDZBQOSA-N 313.422 4.516 0 40 DJAB CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1 382999 WHLQQOPJXRTWRO-UHFFFAOYSA-N 305.399 4.917 0 40 DJAB c1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccco2)cc1 4133099 WATHMQJGGGQOJJ-FXAWDEMLSA-N 316.360 4.522 0 40 DJAB CC(C)CNCc1cccc(OCc2ccc(Cl)cc2)c1 6883640 YWOWRZZQENHQSJ-UHFFFAOYSA-N 303.833 4.665 0 40 DJAB O=S1(=O)C=C(Sc2cccc3ccccc23)c2ccccc21 9142784 KDANPRBBARPZSQ-UHFFFAOYSA-N 324.426 4.718 0 40 DJAB Clc1ccc(-c2nnc(SCc3ccccc3)o2)s1 12249060 RZVYYBOZELKNMD-UHFFFAOYSA-N 308.815 4.744 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)c1 13627227 PERLLEFLGIETNU-INIZCTEOSA-N 319.404 4.863 0 40 DJAB O=C(Nc1ccccc1)c1ccc(Oc2ccc(F)cc2)cc1 14248288 HISPBJYJBNPDDU-UHFFFAOYSA-N 307.324 4.870 0 40 DJAB CC(C)Oc1ccc(NC(=O)c2ccccc2OC(C)C)cc1 14664138 WULVWVXWBHJLOR-UHFFFAOYSA-N 313.397 4.513 0 40 DJAB Cc1c(Cl)cc(NC(=O)Nc2ccccc2)c(O)c1Cl 16249855 DBFZODVCRWVREQ-UHFFFAOYSA-N 311.168 4.651 0 40 DJAB C[C@](O)(CCCc1ccccc1)c1ccc(Br)cc1 16576292 YUTDCQBVDHXXIN-KRWDZBQOSA-N 319.242 4.680 0 40 DJAB CCc1cc(C(=O)O)c2c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N2 20191813 FBPKUNWXLTUBIV-OAQYLSRUSA-N 323.436 4.847 0 40 DJAB O=C(NC1CCCCC1)/C(=C/c1ccccc1)c1ccccc1 33679171 KXGDTWONTACMBC-CAPFRKAQSA-N 305.421 4.676 0 40 DJAB O=C(c1ccc2c(c1)CCCC2)N1CCC[C@@H]1c1ccsc1 48236055 IELQUZRZDKASHV-GOSISDBHSA-N 311.450 4.604 0 40 DJAB O=C(c1c[nH]c2ccccc12)[C@H](NC1CCCC1)c1ccccc1 57392048 JTHWPXMACDTQMJ-HXUWFJFHSA-N 318.420 4.624 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)CCSc2ccccc2)c1 69230720 DMVTYRRHPIAWSX-INIZCTEOSA-N 313.466 4.663 0 40 DJAB CCC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)c(C(C)C)o1 71916616 RYSUBLVRNJUDMZ-HNNXBMFYSA-N 312.413 4.539 0 40 DJAB Fc1ccccc1COc1ccc(-c2nc3ccccc3[nH]2)cc1 96308065 BFNPCCGBMHBEKT-UHFFFAOYSA-N 318.351 4.948 0 40 DJAB Cc1ccc2cc(C(=O)CCC(=O)Nc3ccccc3)ccc2c1 408825061 ACCBBAVBMWZJSK-UHFFFAOYSA-N 317.388 4.750 0 40 DJAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)cc1 64888 UDDDUIQHPUTWPD-UHFFFAOYSA-N 307.780 4.844 0 40 DJAB Cc1ccc(-c2nc3nc4ccccc4nc3n2CC(C)C)cc1 537247 VNAFCPZYKCZRMC-UHFFFAOYSA-N 316.408 4.611 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)c(C)c1 557950 VDVONDKZTJIDDO-UHFFFAOYSA-N 322.452 4.792 0 40 DJAB Cc1nc(N[C@@H](C)c2ccccc2)c2oc3ccccc3c2n1 4301379 WGFCGMSZEPNYPI-LBPRGKRZSA-N 303.365 4.858 0 40 DJAB CC[C@@H](C)N(Cc1ccccc1)C[C@H](O)c1ccc(Cl)cc1 4416936 VNDDEBGUROKITD-BEFAXECRSA-N 317.860 4.674 0 40 DJAB Cc1cc(C)cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c1 4778463 XINKOHLIHAKPIT-UHFFFAOYSA-N 322.452 4.542 0 40 DJAB Cc1cccc(C)c1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 5511978 WOANJPHQJDDJAK-UHFFFAOYSA-N 317.816 4.753 0 40 DJAB CC(C)(C)c1ccc(C(=O)O)c(C(=O)c2ccccc2Cl)c1 5553154 HZMAUKAJIPCMIW-UHFFFAOYSA-N 316.784 4.567 0 40 DJAB CCc1sc(C(=O)Nc2nc3ccc(F)cc3s2)cc1C 6590606 FPLFEGGHIVJJCQ-UHFFFAOYSA-N 320.414 4.620 0 40 DJAB Cc1cc(C)cc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c1 6825759 HXZILMDZKSKVSH-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CCCCc1ccc2nc(C)c(CN(C)CCCC)c(O)c2c1 8717212 AETBJAXFKWWDLR-UHFFFAOYSA-N 314.473 4.823 0 40 DJAB CCCC(=O)Nc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1 9141313 WWOYVPCSFCJIHH-UHFFFAOYSA-N 308.381 4.850 0 40 DJAB C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 13399322 DNZAUZMYWADSJC-MIDILNBFSA-N 300.486 4.784 0 40 DJAB biogenic CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(F)c(Cl)c1 14022739 DTMJKIWHJOCHMS-INIZCTEOSA-N 321.779 4.584 0 40 DJAB O=C(c1cccc(Cl)c1)N(Cc1ccc2cc[nH]c2c1)C1CC1 32094085 CFHOZEMHOBMISK-UHFFFAOYSA-N 324.811 4.626 0 40 DJAB CCc1ccc(NCc2cc(Cl)c(OC)c(OC)c2)cc1 37212945 LZHJXLVIFMTLEL-UHFFFAOYSA-N 305.805 4.532 0 40 DJAB O[C@H](Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 38142138 SRFRFWXSQREKOO-QGZVFWFLSA-N 318.203 4.818 0 40 DJAB O=C(CSCc1ccc2cscc2c1)Nc1ccccc1 43160316 SUXBWITVMHPNIQ-UHFFFAOYSA-N 313.447 4.773 0 40 DJAB Cc1ccc([C@H](O)CN[C@@H](C)c2ccc3ccccc3c2)cc1 84148685 VYJDAVKCTLUHBW-HRAATJIYSA-N 305.421 4.532 0 40 DJAB CC(C)c1ccccc1[C@@H](O)c1ccc(Br)cc1 95730339 RPBKBJTUFTUHQP-INIZCTEOSA-N 305.215 4.654 0 40 DJAB Nc1nc(C23C[C@@H]4C[C@H](CC(c5ccccc5)(C4)C2)C3)cs1 100748508 YATFCTKXQBUNBE-CXTCDGGRSA-N 310.466 4.515 0 40 DJAB CC(C)Oc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 225464828 FCICMZIPLASQID-UHFFFAOYSA-N 320.845 4.936 0 40 DJAB C[C@@H](Oc1ccc2ccccc2c1)c1nnc([C@H]2CCCCO2)o1 521393868 BNUXJIBEMKRKBI-CXAGYDPISA-N 324.380 4.604 0 40 DJAB O=C(c1cc(Cl)cc(F)c1Cl)C(F)(F)C(F)(F)F 575242955 OFWCMFAJDBFEAL-UHFFFAOYSA-N 311.008 4.513 0 40 DJAB Cc1ccc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)c1 70709 PQABLFVMPJANRW-UHFFFAOYSA-N 324.405 4.869 0 40 DJAB CC(C)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1 128448 OACHKXROVWSMDG-UHFFFAOYSA-N 311.425 4.951 0 40 DJAB Cc1nc(SCc2cccc3ccccc23)nc2c1CCC2 582594 AVWFZUHKCCAGNQ-UHFFFAOYSA-N 306.434 4.719 0 40 DJAB CN(Cc1cccc(Cl)c1)C(=O)Nc1ccccc1Cl 1739148 JETFNHWDKWAERT-UHFFFAOYSA-N 309.196 4.657 0 40 DJAB COc1ccccc1-n1cc(-c2ccc(Cl)cc2)[nH]c1=S 1811983 VMWXZTZPBXZDJF-UHFFFAOYSA-N 316.813 4.864 0 40 DJAB Cc1cc2oc(=O)cc(CN3CCCC[C@H]3C)c2cc1C(C)C 3348964 QNCWBBRDUXIFFV-OAHLLOKOSA-N 313.441 4.599 0 40 DJAB CN1CCC(CN2c3ccccc3Sc3ccccc32)CC1 3642710 DLAKWHKNGHJWKA-UHFFFAOYSA-N 310.466 4.631 0 40 DJAB in-vitro Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1 4740827 GZUMOQPKIOXWGP-UHFFFAOYSA-N 317.797 4.765 0 40 DJAB O=C(O)CC/C(=C\c1ccsc1)c1nc2ccccc2s1 5131388 ARMPBPQWKCYEIL-FMIVXFBMSA-N 315.419 4.763 0 40 DJAB CCOc1ccccc1NC(=O)Cc1ccc(Cl)cc1Cl 5464806 PIYJHHGVZXSOOM-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB COc1ccc2[nH]c(SCc3ccc(F)cc3Cl)nc2c1 6289805 UMJDUVPXOQLWGF-UHFFFAOYSA-N 322.792 4.656 0 40 DJAB O=C(/C=C/c1ccccc1)Nc1nc2cc(Cl)ccc2s1 8560664 YOQLZFRQVVZELC-RMKNXTFCSA-N 314.797 4.602 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1C 13689038 SMVAUEYEDWKNOV-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB FC(F)(F)Oc1ccccc1NCc1cccc2[nH]ccc12 15423605 KXOVPRXEUYDFTN-UHFFFAOYSA-N 306.287 4.679 0 40 DJAB CN(C)CC[C@@H](Oc1cccc2ccccc12)c1cccs1 21985981 JFTURWWGPMTABQ-GOSISDBHSA-N 311.450 4.973 0 40 DJAB in-vitro Cc1cc(C)c(NC(=O)c2cccc3ncccc23)c(Cl)c1 32871979 FSRNGLQWILSMCI-UHFFFAOYSA-N 310.784 4.757 0 40 DJAB CC(=O)c1ccccc1NC(=O)c1ccccc1-c1ccccc1 32976265 YJHSHMUMSHVVCK-UHFFFAOYSA-N 315.372 4.809 0 40 DJAB CC(=O)c1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1 48038067 HZIIASPJFDQHRI-UHFFFAOYSA-N 312.438 4.822 0 40 DJAB Cc1ccc(Cl)cc1C(=O)c1ccc(Br)cc1 95916552 NQTSYRSODYKOKL-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB CCN(CC12CC3C[C@H](CC[C@@H](C3)C1)C2)C(=O)c1cccs1 101024369 JBIBAYLCEIHHED-RXDZZFBJSA-N 317.498 4.817 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2ccc(C)cc2[C@H](C)CC1(C)C 260624786 USXLOKWFXRYCED-CRAIPNDOSA-N 317.473 4.819 0 40 DJAB Cc1[nH]c2ccccc2c1[C@H](c1cccnc1)N1CCC(C)CC1 75332 RZDXRUNALPTURU-NRFANRHFSA-N 319.452 4.693 0 40 DJAB Cc1cccc(NC(=O)/C=C/c2c(Cl)cccc2Cl)c1 146032 MHOPKKLOWVRALE-CMDGGOBGSA-N 306.192 4.954 0 40 DJAB Cc1ccc(-c2noc(COc3cc(C)cc(C)c3C)n2)cc1 199800 SQJUNJPXBRELMA-UHFFFAOYSA-N 308.381 4.549 0 40 DJAB O=C1Nc2ccccc2S/C1=C\c1ccc(C(F)(F)F)cc1 216722 JFGGNGQMHJXPBU-ZROIWOOFSA-N 321.323 4.791 0 40 DJAB O=C(Sc1nc2ccccc2s1)c1cccc(Cl)c1 364520 YNRVLUWXUFCQMA-UHFFFAOYSA-N 305.811 4.882 0 40 DJAB Cc1ccc(C)c(OCCCC(=O)Nc2c(C)cccc2C)c1 1779265 RBJOZVHNDYYMME-UHFFFAOYSA-N 311.425 4.718 0 40 DJAB CC1(C)[C@@H]2CC[C@H]1[C@@H]1[C@@H]2C(c2ccccc2)=NN1c1ccccc1 4128684 ZDLCCSXUCSBHBK-XODKDNOYSA-N 316.448 4.962 0 40 DJAB CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccccc1 4659155 OCJPMPQSIUUWQW-UHFFFAOYSA-N 311.425 4.951 0 40 DJAB Cc1ccc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1C 8279369 WZSMXKFIXJKZEO-CQSZACIVSA-N 324.449 4.746 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc(F)c(F)c1 12737905 UEZMAIKGAWLESV-UHFFFAOYSA-N 324.330 4.588 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3C)no2)cc1 27581015 GIQNMPXUIZLTEJ-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB CCCCCCc1ccc(C(=O)c2ccc(OC(C)=O)cc2)cc1 43209959 PKAFXPLDTDQNMK-UHFFFAOYSA-N 324.420 4.966 0 40 DJAB COc1ccc(-c2ccccc2)cc1CNc1cnn(C(C)C)c1 84633188 IVXOLZRKGXRNBM-UHFFFAOYSA-N 321.424 4.752 0 40 DJAB Cc1ccc(N(C)C(=O)c2cccc(C(F)(F)F)c2)cc1C 222964640 GAWILZDKEIIAJS-UHFFFAOYSA-N 307.315 4.599 0 40 DJAB CNc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Br 226303099 ZKJZWDADCRWMSQ-UHFFFAOYSA-N 320.274 4.959 0 40 DJAB CSCCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 575360862 KANHPVOLUMEECK-UHFFFAOYSA-N 316.266 4.660 0 40 DJAB c1ccc(COC(Cc2ccccc2)OCc2ccccc2)cc1 1677834 NUOSANPWVZHVHL-UHFFFAOYSA-N 318.416 4.989 0 40 DJAB COc1ccc2c(c1)c1nc(C)sc1n2CCc1ccccc1 2209987 OJBSINWWZPETQB-UHFFFAOYSA-N 322.433 4.811 0 40 DJAB COc1ccccc1CCC(=O)c1cccc(Cl)c1Cl 2516479 FZLLOWYMGSNFBP-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB CCOc1ccc2oc(C(=O)N[C@@H](C)CCC(C)C)c(C)c2c1 3328199 VEOLQSOCSOLSRR-ZDUSSCGKSA-N 317.429 4.694 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(C(F)(F)F)c1 6232012 VLEDTLWZTQQHEN-MRXNPFEDSA-N 319.326 4.513 0 40 DJAB COc1ccc2oc(C(=O)Nc3c(C)cccc3C)c(C)c2c1 7406898 GUVMPOPWRJKOQZ-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=O)/C=C/c1ccc(C(C)(C)C)cc1 10449628 HMYLQJCZSUAPIC-WSYSLRRZSA-N 319.448 4.975 0 40 DJAB Cc1ccc(C2=NN3[C@H](CC(C)C)Oc4ccccc4[C@H]3C2)cc1 13776584 VCVFBCJHCOXUHC-CTNGQTDRSA-N 320.436 4.911 0 40 DJAB CCc1ccc([C@@H](C)NC(=S)Nc2ccccc2CC)cc1 13931016 OTKNUEVXFDTNAZ-CQSZACIVSA-N 312.482 4.859 0 40 DJAB O=C(c1ccccc1)[C@@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@H]21 17212133 POUGHTRFAOSGNI-HDMKZQKVSA-N 311.812 4.901 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)C1[C@H]2CCC=CCC[C@@H]12 18063373 HBJYPLARGWZWHA-YIONKMFJSA-N 309.331 4.636 0 40 DJAB CCCCC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 22527290 XLMUUHTUMUOHQK-QGDMRXHLSA-N 319.448 4.590 0 40 DJAB O=C(Nc1ccccc1)c1sc(C2CC2)nc1-c1ccccc1 28335043 MIWFZFLRUMDEJS-UHFFFAOYSA-N 320.417 4.940 0 40 DJAB Nc1ccccc1SCCCCSc1ccccc1N 32603400 LZFSCAODXJRLAZ-UHFFFAOYSA-N 304.484 4.516 0 40 DJAB C[C@@H]1CCN(C(=O)c2ccc(Cl)nc2Cl)c2ccccc21 60245823 AOEQBQLYKUBAFP-SNVBAGLBSA-N 321.207 4.542 0 40 DJAB COc1ccc(C)c(NC(=S)Nc2ccc(C)c(Cl)c2)c1 71761794 KLBPFYBZQHZLPG-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]21 104390741 ILVARFYPEVEZSJ-JRSUCEMESA-N 312.453 4.757 0 40 DJAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1 254876984 STKKLZZFDMZOKM-ISTVAULSSA-N 315.244 4.940 0 40 DJAB Cc1ccc(C(=O)CCc2ccc(Br)cc2)c(C)c1 2516766 JDXVYABRLIAEQV-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB CCCCC(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 4184761 XDNGGZSSUOVTDU-UHFFFAOYSA-N 308.381 4.932 0 40 DJAB CC(C)c1ccc2nc(NC(=O)c3ccccc3F)sc2c1 4325805 GFRSUGZACYXVQR-UHFFFAOYSA-N 314.385 4.811 0 40 DJAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cccs2)N3)C1 4545459 RUDKFVKXQDUUSY-XPTSAGLGSA-N 318.467 4.753 0 40 DJAB Cc1nc(N2CCC(C)CC2)c2oc3ccc(Cl)cc3c2n1 5156991 MOBBLIKWRZPZAA-UHFFFAOYSA-N 315.804 4.574 0 40 DJAB Cc1cc(C)cc(NC(=O)Cc2csc(-c3ccccc3)n2)c1 6386224 UXPKUPHUFACNPX-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB CC(C)(C)c1ccc(-c2n[nH]c(=S)n2Cc2ccoc2)cc1 6459319 NJBVXCYGNDBSNJ-UHFFFAOYSA-N 313.426 4.546 0 40 DJAB CC[C@H](C)NCc1ccc(-c2ccc(Br)cc2)o1 7524914 UVRGTTOJDQEVEP-NSHDSACASA-N 308.219 4.597 0 40 DJAB Fc1ccc(CNCc2cccc(Oc3ccccc3)c2)cc1 8157419 MPUMYMLUVBEKAR-UHFFFAOYSA-N 307.368 4.908 0 40 DJAB O=C(NC12CC3CC(CC(C3)C1)C2)C1(c2ccccc2)CCCC1 8381057 CRUZLBGHPPYGNW-UHFFFAOYSA-N 323.480 4.583 0 40 DJAB CC(C)n1ncc2c(C(F)(F)F)cc(-c3cccs3)nc21 8391745 VCUBIVCLWCEDIW-UHFFFAOYSA-N 311.332 4.760 0 40 DJAB CCSc1ccc(C(=O)Nc2ccc3ncsc3c2)cc1 10217381 UYUVNOPXHUKMGE-UHFFFAOYSA-N 314.435 4.661 0 40 DJAB O=C(Nc1ccc(OC2CCCC2)cc1)c1cccc(Cl)c1 13672057 DDZFJMSLUJHWDZ-UHFFFAOYSA-N 315.800 4.914 0 40 DJAB CCC(C)(C)NCc1cccc(OCc2ccccc2F)c1 13724747 NQMFLMQTZHYDPF-UHFFFAOYSA-N 301.405 4.683 0 40 DJAB COc1ccc(NC(=S)Nc2c(C)cc(C)cc2C)cc1F 71325872 KTJCOSWNGPHHQD-UHFFFAOYSA-N 318.417 4.568 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(Cl)c(C)c2)c(F)c1 71326102 RYIVSYYTFIZEGY-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CCn1c2ccccc2c2cc(N[C@@H](C)c3nnc(C)o3)ccc21 71902379 HCDFIAUFBUKELC-LBPRGKRZSA-N 320.396 4.679 0 40 DJAB c1ccc(CN2CCC[C@@H]2c2ccc(NC3CCCC3)nc2)cc1 72213947 VNCZLQMHXZBHJV-HXUWFJFHSA-N 321.468 4.773 0 40 DJAB CCCCN1CCC[C@@H]1c1cccnc1NC1CCCCC1 72214023 DZCHERDJVHWBPM-GOSISDBHSA-N 301.478 4.763 0 40 DJAB O=C(OCc1ccccc1)N1CCCC[C@@H]1c1cccs1 72221662 UGXBZNUMUDCOCK-OAHLLOKOSA-N 301.411 4.612 0 40 DJAB CCCCN(CCCC)c1ccc(Br)cc1F 95915665 SRUNUWFCCCPYAH-UHFFFAOYSA-N 302.231 4.995 0 40 DJAB CC(C)Oc1ccccc1C(=O)NCc1ccc2ccccc2c1 222803312 FSDRMLCMNIVSKT-UHFFFAOYSA-N 319.404 4.557 0 40 DJAB CCCC[C@H](C(=O)O)N1c2cc(C)ccc2C(C)=CC1(C)C 223222856 HWYXCVVQZDSRFI-MRXNPFEDSA-N 301.430 4.640 0 40 DJAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OC2CCCC2)cc1 225691839 VXZUBGSKNUQCID-LJQANCHMSA-N 319.445 4.542 0 40 DJAB Cc1ccsc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O 409123247 BAGKTAITCLBTEV-NTEUORMPSA-N 321.467 4.673 0 40 DJAB c1ccc(Cc2noc(-c3ccc(-c4ccccc4)cc3)n2)cc1 333429 KSIQBLGLTMDUEL-UHFFFAOYSA-N 312.372 4.994 0 40 DJAB Cc1ccccc1C1=N/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)O1 4507650 TVOTYZJWPOAAHX-AQTBWJFISA-N 319.404 4.637 0 40 DJAB CC(C)[C@@H](NC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1 4667894 XYDUVAQOHZKDBE-WOJBJXKFSA-N 309.453 4.940 0 40 DJAB CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(C(N)=O)CCC[C@]23C)C1 5081031 CFTWIXKXWOXQRQ-ZLDOSZBNSA-N 305.506 4.767 0 40 DJAB CSc1ccccc1NC(=O)CSCc1ccccc1C 7208716 DBBIEKXCJLEBIF-UHFFFAOYSA-N 317.479 4.589 0 40 DJAB Cc1c(Cl)cccc1NC(=O)CCSCc1ccccc1 7685261 RZZCHNHBUZPDPK-UHFFFAOYSA-N 319.857 4.910 0 40 DJAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCCCCC1 7912698 SLAVZZMVOWXSLP-UHFFFAOYSA-N 320.392 4.511 0 40 DJAB c1ccc(CCNCc2ccccc2OCc2ccccc2)cc1 16479402 AWDFEHBNLNAOSP-UHFFFAOYSA-N 317.432 4.598 0 40 DJAB C[C@H]1CCC[C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H]1C 16608813 STKKLZZFDMZOKM-RBZYPMLTSA-N 315.244 4.940 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@H](C)Sc2ccccc2)c1 24958375 YTBYSPOMJSLNAK-CVEARBPZSA-N 313.466 4.661 0 40 DJAB Cc1ccc(CCC(=O)c2ccc(Br)cc2)cc1 43212032 FROZCLXBNZDLBQ-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB CC(C)N(Cc1cccc(Cl)c1)Cc1nc2ccccc2o1 59385990 ZFBGGBSOARBKAQ-UHFFFAOYSA-N 314.816 4.892 0 40 DJAB O=C(Nc1c(F)cc(F)cc1-c1ccccc1)[C@H]1C[C@@H]1C1CC1 95409139 ZFDZWJROTMLNSJ-ZBFHGGJFSA-N 313.347 4.616 0 40 DJAB Cc1cccc(F)c1NC(=O)N[C@H](C)c1cc2ccccc2o1 95466937 ZCXRTPJIEOINMZ-GFCCVEGCSA-N 312.344 4.763 0 40 DJAB CCCCOc1ccc(CNC(=O)CCC2CCCCC2)cc1 96346756 PQXOTOMVHXOBFB-UHFFFAOYSA-N 317.473 4.842 0 40 DJAB Cc1c(F)cccc1NC(=O)C(c1ccccc1)c1ccccc1 98073321 CEFSLKYQGHLSHN-UHFFFAOYSA-N 319.379 4.905 0 40 DJAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(-c2nccs2)cc1 103418643 OCBMEQYDEQTKLY-AEGPPILISA-N 312.438 4.575 0 40 DJAB O=C(c1ccc(COc2cc(F)ccc2F)cc1)C1CCC1 575358025 CBZUQMKLJOFGJO-UHFFFAOYSA-N 302.320 4.527 0 40 DJAB O=C(Cc1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1 103540 HTHVHCRUUPPVKH-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB Cc1ccc(Oc2nc(C(F)(F)F)nc3ccccc23)cc1 1387555 PSILJPBDMCCERC-UHFFFAOYSA-N 304.271 4.749 0 40 DJAB Cc1c(C)c(Br)c2ccccc2c1Br 1621380 BXGGIFNLEHESMX-UHFFFAOYSA-N 314.020 4.982 0 40 DJAB biogenic C1=CC2(C=C1)OC21CCC2(C=C[C@]3(C2)O[C@@H]3C2CCCCC2)CC1 1765716 LBCZHMAMCHADHC-GGUNXXMASA-N 324.464 4.858 0 40 DJAB CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2c1CCCC2 2231251 GJYHXNUFBHVTSK-UHFFFAOYSA-N 315.804 4.502 0 40 DJAB Cc1cc(C)cc(N2C(=O)CS[C@@H]2c2cccc(Cl)c2)c1 17198302 NTMBXNCEJARYSN-QGZVFWFLSA-N 317.841 4.735 0 40 DJAB Cc1cc([C@H]2CCCCCN2Cc2ccnc3ccccc23)on1 19120335 PAIQRBOMDQRQJE-LJQANCHMSA-N 321.424 4.649 0 40 DJAB Cc1ccc2nc(C)c(C(=O)N(C)[C@H](C)c3ccccc3)cc2c1 25615915 MGZDFTNOBRHAQG-MRXNPFEDSA-N 318.420 4.685 0 40 DJAB C[C@@H](Nc1nc2ccccc2o1)c1ccccc1OC(F)F 26718760 XQEACNGSBQDTIQ-SNVBAGLBSA-N 304.296 4.602 0 40 DJAB Cc1cc(Cl)ccc1C(=O)CCCCCBr 382699108 MWXDOGQTUFRFCU-UHFFFAOYSA-N 303.627 4.786 0 40 DJAB CC(C)(C)CC(=O)NCCc1ccc(-c2cccs2)s1 1889229442 JTBPJRFLHARIPU-UHFFFAOYSA-N 307.484 4.572 0 40 DJAB CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C1 2049238291 CZNYAUISFXWYCE-LWWSSTOXSA-N 318.501 4.595 0 40 DJAB CC(C)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 129657 SFRKNQWSZJMMFG-UHFFFAOYSA-N 319.198 4.792 0 40 DJAB CC[C@H](c1ccc(OC)cc1)[C@H](C(C)=O)c1ccc(OC)cc1 1724562 MPQKSSUCTJHMMC-WOJBJXKFSA-N 312.409 4.570 0 40 DJAB c1nc(NC2CCCCCC2)c2c3c(sc2n1)CCCC3 1972840 YGHGLBMWTMHLSX-UHFFFAOYSA-N 301.459 4.705 0 40 DJAB Cc1ccc(C(=O)CCc2cccc(Br)c2)c(C)c1 2516714 KMRGIXZKCMZNHW-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB CCCCc1ccc(NC(=O)c2ccc(Br)o2)cc1 2610061 RDVZURDSDDKBPS-UHFFFAOYSA-N 322.202 4.637 0 40 DJAB CC(C)(C)c1ccc(NC(=O)c2ccc3ncsc3c2)cc1 2627408 MJXYPEYDMTWLJR-UHFFFAOYSA-N 310.422 4.846 0 40 DJAB O=C(CSc1ccc(F)cc1)Nc1cccc2ccccc12 3598204 NEOBBUXIBVQJEY-UHFFFAOYSA-N 311.381 4.710 0 40 DJAB CCCCCC[C@@H]1OC[C@]2(COC(C)=O)[C@@H](C)C=C(C)[C@H]1[C@H]2C 4027016 AJARVPVQKHTUGJ-HHUCQEJWSA-N 322.489 4.753 0 40 DJAB biogenic CCc1nc(Nc2cccc(C)c2)c2oc3ccccc3c2n1 5249727 JFOOSQUHVULKAF-UHFFFAOYSA-N 303.365 4.990 0 40 DJAB COc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 5359390 LSIFKFFLGSSAMH-UHFFFAOYSA-N 317.344 4.847 0 40 DJAB CC[C@@H](C(=O)OCc1nc2ccccc2s1)c1ccccc1 6224812 PKJMUHTWPUGEDW-CQSZACIVSA-N 311.406 4.533 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1Cl 6339991 LYCVALXUNPXHBT-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB C[C@H]1CCC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H]1C 6932622 KPBSACQEDPKOSX-IMSIIYSGSA-N 300.229 4.548 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)c2cc(C)ccc2C)c(C)c1 13931227 DYUAWRNARLORSH-INIZCTEOSA-N 312.482 4.968 0 40 DJAB CC(=O)c1c(C)cc(C)c(CSc2ncc3ccccn23)c1C 26372880 GETGVNOUHCPAPL-UHFFFAOYSA-N 324.449 4.754 0 40 DJAB C[C@@H](NC(=O)CCc1ccc(C(C)(C)C)cc1)c1cccs1 32738179 SCYDFGKVKARSGM-CQSZACIVSA-N 315.482 4.856 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2c(C)cccc2Cl)c1 71325951 DVFZBHOYAOXBOX-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc3c2CCCC3)c(F)c1 71326054 QAPDVOVIYPDPLH-UHFFFAOYSA-N 314.429 4.822 0 40 DJAB CC(C)(C)Oc1cc(OC(F)(F)F)ccc1Br 95915413 DWUTZRQBLFZCHU-UHFFFAOYSA-N 313.113 4.525 0 40 DJAB C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@H]1C[C@H]2CC[C@H]1C2 102188139 GJTSMBOIQBLEQY-USXUVBGUSA-N 312.240 4.548 0 40 DJAB Cc1c(CO)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 196047929 CZHAVJANZSLJGK-UHFFFAOYSA-N 320.219 4.797 0 40 DJAB Cc1cc(Cl)c2[nH]c(-c3ccc(Br)cc3)nc2c1 216914927 HKHSWFKUTSXDHE-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1C 225252339 WICDCJBOTNAYOA-INIZCTEOSA-N 311.425 4.502 0 40 DJAB C[C@H](NC(=O)CCc1c(Cl)cccc1Cl)c1ccccc1 225343397 LINDXEXBKAQMDC-LBPRGKRZSA-N 322.235 4.803 0 40 DJAB O=C(CCc1c(Cl)cccc1Cl)Nc1cccc(F)c1 225348436 PVQBNWRAJVQYMY-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB COP(=O)(OC)[C@H](Nc1ccc(C)cc1C)c1ccccc1 2300657 FXWCPIRSXYKAKE-KRWDZBQOSA-N 319.341 4.900 0 40 DJAB CC(C)(C)[C@@H]1CCc2c(sc3nc(S)[nH]c(=S)c23)C1 3346446 UUJWCOHAPCQDIT-SSDOTTSWSA-N 310.513 4.794 0 40 DJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 3549288 KCFPOVSAMAQKGY-UHFFFAOYSA-N 324.207 4.790 0 40 DJAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCC[C@@H](C)C1 3564803 FGTSFLFLSXRGNF-MRXNPFEDSA-N 316.489 4.604 0 40 DJAB CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 4294151 NBORUOSHPUDEQT-VMPITWQZSA-N 311.164 4.830 0 40 DJAB CC(C)COc1cccc(C(=O)Nc2ccccc2Cl)c1 4543594 LONLORXWIKKOFJ-UHFFFAOYSA-N 303.789 4.627 0 40 DJAB Cc1cccc(C)c1NC(=O)CCCOc1ccc(Cl)cc1 5755990 QOYFLFHNHNTBMV-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB C[C@@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccccc1 7038630 BJSNQVWNWGFMHH-CYBMUJFWSA-N 309.340 4.577 0 40 DJAB O=C(NC1(c2ccccc2)CCC1)c1cccc(C(F)(F)F)c1 7987970 DOMPLCTWRYWVGX-UHFFFAOYSA-N 319.326 4.515 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1c(C)cccc1C 8498899 RPBGTDNSSAPICL-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB CC[C@@H](NC(=S)Nc1ccc(F)cc1F)c1ccc(C)cc1 13931688 XBEGFKFROCNZEV-OAHLLOKOSA-N 320.408 4.711 0 40 DJAB O=C(Nc1ccccc1)N1CCC[C@H]1c1nc2ccccc2s1 18173351 DBSQYUVBRFMZRO-HNNXBMFYSA-N 323.421 4.665 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C)cc1C 21378481 UBFNBPLXQHIBSK-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB O=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)Nc1ccccn1 32902581 YAOCILKJZHXVGM-PKNBQFBNSA-N 324.380 4.601 0 40 DJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1C(C)C 38754130 KVUDGGDIVVIBJS-GOSISDBHSA-N 315.388 4.745 0 40 DJAB CC(C)(C)[C@@H](NC(=S)NC1CCCCC1)c1cccs1 66007297 YIQBGIHUORZEKT-AWEZNQCLSA-N 310.532 4.632 0 40 DJAB O=C1Nc2cc(Cl)ccc2/C1=C\c1cccc(Cl)c1F 95935959 BLLDULGTZRWONK-IZZDOVSWSA-N 308.139 4.625 0 40 DJAB O=C(/C=C/Nc1ccccc1)Oc1ccc(Cl)cc1Cl 100394506 PSDHGQIRYPRPTI-CMDGGOBGSA-N 308.164 4.525 0 40 DJAB CCCCOc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 408586648 OLLBRSMNKSFMJL-UHFFFAOYSA-N 321.779 4.910 0 40 DJAB Clc1ccc2nc(N3CCCC3)nc(-c3ccccc3)c2c1 67983 OEMYZZOPEFFYHJ-UHFFFAOYSA-N 309.800 4.550 0 40 DJAB COc1ccc2nc(C)cc(SCC(=O)c3ccccc3)c2c1 410796 LYHQALUOBFIRPL-UHFFFAOYSA-N 323.417 4.527 0 40 DJAB O=C(CSc1ccccc1)Nc1ccc(Cl)cc1Cl 578056 QLTRXNRSBWUKDR-UHFFFAOYSA-N 312.221 4.724 0 40 DJAB CCC(CC)c1nnc(NC(=O)C[C@H](C)c2ccccc2)s1 804751 FDMJSQBTTGTOLE-LBPRGKRZSA-N 317.458 4.574 0 40 DJAB Cc1ccccc1Nc1nc(-c2cccnc2)nc2ccccc12 947590 CBHPRXCFLHHRCM-UHFFFAOYSA-N 312.376 4.744 0 40 DJAB CCCCc1c(C)nc2c(C)cccc2c1SCCC(=O)O 1760221 RKMOAUFWLOVJRP-UHFFFAOYSA-N 317.454 4.761 0 40 DJAB OC1=NC(=S)S/C1=C/c1cccc(Oc2ccccc2)c1 2536904 SKRSSNZOVQMETG-GXDHUFHOSA-N 313.403 4.808 0 40 DJAB CCn1cc(NC(=O)Nc2cccc(C(C)=O)c2)c2ccccc21 5266152 KTQSDVNWISPQKE-UHFFFAOYSA-N 321.380 4.508 0 40 DJAB Cc1ccc(Cn2ccc3cc(Br)ccc32)cc1 6966068 YQCBBROWHIMYNC-UHFFFAOYSA-N 300.199 4.761 0 40 DJAB Cc1cc2cc(CNC3CCCCC3)c(Cl)nc2cc1C 13535357 CBPOPLYDISZFGC-UHFFFAOYSA-N 302.849 4.927 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)cc1Cl 13596321 NWLXTHOOSKDWQX-JTQLQIEISA-N 306.192 4.585 0 40 DJAB C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)n1cnc2ccccc21 31811865 AVMCHXILOXBZJC-AWEZNQCLSA-N 321.424 4.534 0 40 DJAB O=C(Nc1ccc2[nH]c3c(c2c1)CCCCC3)c1ccc(F)cc1 48289482 JQROSEJADFPVHQ-UHFFFAOYSA-N 322.383 4.828 0 40 DJAB CC(C)N1CCCC[C@@H]1c1ccc(OCc2ccccc2)nc1 72212039 IMLQVXMELQTFGT-LJQANCHMSA-N 310.441 4.596 0 40 DJAB CC(C)(C)C(=O)c1ccc(Br)c(C(F)(F)F)c1 165474316 IUBLWFOYZMPZAY-UHFFFAOYSA-N 309.125 4.697 0 40 DJAB Cc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1Cl 223186151 DQODYKVWUQMOCN-UHFFFAOYSA-N 312.171 4.622 0 40 DJAB O=C(COc1ccccc1Cl)Nc1cccc2ccccc12 94392 QONVBZQARBPEHZ-UHFFFAOYSA-N 311.768 4.511 0 40 DJAB Clc1cccc2sc(Nc3nc4ccccc4o3)nc12 346985 YNJZBZBAQDXZOS-UHFFFAOYSA-N 301.758 4.835 0 40 DJAB biogenic Clc1ccc(-c2csc(-n3ncc4c3CCCC4)n2)cc1 387592 NFVGXFQCVGVZLM-UHFFFAOYSA-N 315.829 4.528 0 40 DJAB COc1ccc2c(c1)[C@@]1(C)CC(C)(C)N2C(=O)N1c1ccccc1 535257 KEKXZHWWNWDHNT-HXUWFJFHSA-N 322.408 4.539 0 40 DJAB Cc1ccccc1C(=O)Nc1ccc(NCc2cccs2)cc1 4935173 IZTOQQLXNNROFD-UHFFFAOYSA-N 322.433 4.921 0 40 DJAB Cc1ccc(-n2nc(C(=O)O)cc2-c2ccc(C(C)C)cc2)cc1 5601360 REEPFZJAUHSOIL-UHFFFAOYSA-N 320.392 4.669 0 40 DJAB CCOc1ccc2ccccc2c1[C@@H](Cc1ccccc1)NC 6411351 YNKZJINAPSLABO-LJQANCHMSA-N 305.421 4.742 0 40 DJAB Cc1ccc(Cl)c(NC(=O)/C=C/c2ccccc2)c1Cl 6922730 AMJZENRYNHYGFA-CSKARUKUSA-N 306.192 4.954 0 40 DJAB O=Cc1cc(Br)ccc1Nc1cccc(Cl)c1 8732602 FTAAXNTUTYNOLV-UHFFFAOYSA-N 310.578 4.659 0 40 DJAB Cc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCC2)cc1 12855152 ZJRKWWCVIQZHIG-UHFFFAOYSA-N 314.816 4.501 0 40 DJAB C[C@@H](NC(=O)Cc1ccc2ccccc2c1)c1ccccc1Cl 12900951 AUNCXZWBRWLUAY-CQSZACIVSA-N 323.823 4.913 0 40 DJAB CCn1c(C)c(C)c2cc(C(=O)Nc3ccccc3C)ccc21 28225273 LHNDZYANGWGUEQ-UHFFFAOYSA-N 306.409 4.839 0 40 DJAB COc1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1F 71760508 XZUFOHDODIRBHV-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB Cc1cc([C@H](O)c2ccccc2)cnc1SC1CCCCC1 72222796 FQDODIIOKHREBS-GOSISDBHSA-N 313.466 4.897 0 40 DJAB Cc1cccc(Cl)c1NC(=O)c1ccccc1C(F)(F)F 78551732 KTOMFJIQAXUFEP-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB CCCCCCOc1ccc(C(=O)Nc2cccc(O)c2)cc1 96588291 VCABADCCBIZIPY-UHFFFAOYSA-N 313.397 4.604 0 40 DJAB Cc1ccc(NC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)cc1 96650048 IWISSPFYUUZJBQ-UHFFFAOYSA-N 323.436 4.894 0 40 DJAB Fc1ccccc1CN(Cc1ncc(-c2ccccc2)o1)C1CC1 105037802 CBZRDXYEOOIENG-UHFFFAOYSA-N 322.383 4.645 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1cc(C)ccc1C 113969904 VILWZKFMQGXGQT-SFHVURJKSA-N 311.425 4.716 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1cccc(Cl)c1 222944425 ZNTOOYJXAGVYPI-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1cc(C)c(C(=O)NCc2cccc(C(F)(F)F)c2)cc1C 225653790 PTWOPUSDXJDFTR-UHFFFAOYSA-N 321.342 4.561 0 40 DJAB Fc1ccc(/C=C2/CCN(Cc3ccccc3)CC2(F)F)cc1 504822684 RNZNVIVATGRFME-ATVHPVEESA-N 317.354 4.750 0 40 DJAB CCC[C@@H](CC1=CC=C[C@H]2C=CC=C[C@H]12)NC(=O)OC(C)(C)C 584578030 CAURESXZACPLBQ-NJAFHUGGSA-N 315.457 4.925 0 40 DJAB CC(C)Oc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 1966762 AIVPYWIWQHEWNC-LFYBBSHMSA-N 315.800 4.779 0 40 DJAB Fc1cccc2sc(Nc3nc4c(s3)CCCC4)nc12 4265896 KHTGBYOYPZBOCZ-UHFFFAOYSA-N 305.403 4.514 0 40 DJAB Cc1ccc(Cl)c2sc(NC(=O)c3ccccc3)nc12 4330741 LDZMACJIIKOYTP-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB CC(C)(C)c1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1 4784074 ZOMVFWLFDPOKSB-UHFFFAOYSA-N 311.469 4.539 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)COc1c(C)cccc1C 5755993 PFPRBAMQXSFTME-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB CC(C)(C)C(=O)Nc1nc(-c2cc3ccccc3o2)cs1 7599250 YLGLHLXUWQRFFB-UHFFFAOYSA-N 300.383 4.541 0 40 DJAB Clc1ccc2oc(/C=C/c3cnn(-c4ccccc4)c3)nc2c1 7907393 LRWCYOWRXAKSQF-RMKNXTFCSA-N 321.767 4.837 0 40 DJAB Cc1cc(C)c(S[C@H](C)C(=O)Nc2ccccc2F)c(C)c1 8204252 LDWKGAYIPLLWAV-CQSZACIVSA-N 317.429 4.870 0 40 DJAB Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(Cl)cc2C)c1 13710410 ROJNKQDAONBGQQ-CQSZACIVSA-N 317.816 4.671 0 40 DJAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)C1CCCCC1 14244809 TVUUNJIIVRQMAW-CQSZACIVSA-N 309.862 4.573 0 40 DJAB Cc1cc(O[C@H](C)C(=O)NC2CCCCCC2)cc(C)c1Cl 14401943 IOFHUHVWPNZHKL-CQSZACIVSA-N 323.864 4.563 0 40 DJAB O=C(Nc1ccc(F)c(Cl)c1)C1(c2ccccc2)CCCC1 20096513 NVAWSRCTRMBTON-UHFFFAOYSA-N 317.791 4.930 0 40 DJAB CC(C)(CCNC[C@@H]1CCOC(C)(C)C1)Cc1ccc(F)cc1 32094282 TYJICKXXIBVSET-QGZVFWFLSA-N 321.480 4.579 0 40 DJAB CCN(c1ncc(C(F)(F)F)cc1Cl)C1CCCCC1 42783540 LAHPVDGRVRCUGQ-UHFFFAOYSA-N 306.759 4.913 0 40 DJAB O[C@H](c1cccc(OC(F)(F)C(F)F)c1)C1CCCCC1 95740200 FQGQAQMUACNIGR-ZDUSSCGKSA-N 306.299 4.537 0 40 DJAB C[C@H]1C(=O)Nc2ccc(-c3csc(-c4ccsc4)n3)cc21 101090723 YZSWXBUQBZZMAO-SECBINFHSA-N 312.419 4.594 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccc(C)c(C)c2)cc1 113968803 XGGXRLZNUCJBPB-LJQANCHMSA-N 311.425 4.662 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)Cc2cccc(Cl)c2)cc1C 223496052 BSAPLRGXDGXKGL-HNNXBMFYSA-N 315.844 4.685 0 40 DJAB CC[C@H](O)/C=C/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)O 256078963 LRWYBGFSVUBWMO-PEHNSZQWSA-N 318.457 4.964 0 40 DJAB Fc1ccc(COc2ccnc3cc(C(F)(F)F)ccc23)cc1 42969 GOZBNUAOZZEJID-UHFFFAOYSA-N 321.273 4.972 0 40 DJAB CC[C@@H](C)n1c(-c2cccs2)nc2nc3ccccc3nc21 541118 MVIZQVBDUVVXQS-LLVKDONJSA-N 308.410 4.679 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2Cl)cc1 581557 IHOYZZXFCGSXGD-RMKNXTFCSA-N 306.192 4.954 0 40 DJAB Cc1cc2oc(=O)cc(CN3CCCC[C@@H]3C)c2cc1C(C)C 3348968 QNCWBBRDUXIFFV-HNNXBMFYSA-N 313.441 4.599 0 40 DJAB c1ccc2c3c(ccc2c1)OCN(C12CC4CC(CC(C4)C1)C2)C3 4760928 UESKLMWIHGICBK-UHFFFAOYSA-N 319.448 4.961 0 40 DJAB O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(F)cc1 5124355 KZVIXMDLBAKPRR-UHFFFAOYSA-N 322.364 4.841 0 40 DJAB Cc1ccc(CSCC(=O)Nc2ccc(Cl)cc2)cc1 5463485 SLNNWSARGQKXOZ-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB O=C(/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2s1 5705096 QLOWFQJNKRZACU-CMDGGOBGSA-N 314.797 4.602 0 40 DJAB Cc1ccc(C)c(NC(=O)c2sc(-c3ccccc3)nc2C)c1 7995898 RFXFSDPRNBUSAU-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB CCOc1c(Cl)cc(CNCc2ccccc2)cc1Cl 10436507 HBMRAZMLXDCATE-UHFFFAOYSA-N 310.224 4.682 0 40 DJAB C[C@H](O)c1cccc(NC(=O)Nc2cccc3ccccc23)c1 16576708 IQPICNFBJSOMMH-ZDUSSCGKSA-N 306.365 4.537 0 40 DJAB COC(=O)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1Cl 20154445 TZBUXVDEGDYTRW-UHFFFAOYSA-N 322.147 4.588 0 40 DJAB CCOc1ccc2oc(C(=O)N(CC(C)C)C(C)C)c(C)c2c1 32809936 FQMPLSWHRQMMKL-UHFFFAOYSA-N 317.429 4.647 0 40 DJAB CCCCCCOc1ccc(C(=O)CCCCCC(=O)O)cc1 43214140 QOYDIJWIIYJQOX-UHFFFAOYSA-N 320.429 4.864 0 40 DJAB C[C@H](C(=O)c1c[nH]c2ccccc12)N1CCC[C@@H]1c1cccs1 58160440 JEFSJEFTKOZECG-CXAGYDPISA-N 324.449 4.638 0 40 DJAB Cc1cc(C)c(NC(=O)c2ccc(-c3ccccc3)cc2)c(N)c1 70462873 FFGZOOPRHYYKTR-UHFFFAOYSA-N 316.404 4.805 0 40 DJAB Cc1cc(Sc2ccccc2)ncc1[C@H](O)c1ccccc1 72223184 MUKRDXHVRYIOID-LJQANCHMSA-N 307.418 4.623 0 40 DJAB Cc1cc2nc([C@H](C)Oc3ccccc3Cl)[nH]c2cc1C 76555424 OXHKEHAKEJFCPO-LBPRGKRZSA-N 300.789 4.973 0 40 DJAB O[C@@H](c1cccc(OC(F)(F)C(F)F)c1)C1CCCCC1 95740199 FQGQAQMUACNIGR-CYBMUJFWSA-N 306.299 4.537 0 40 DJAB CCN1C(=O)[C@H](Cc2oc3c(C)cccc3c2C)c2ccccc21 101013876 XLYAOJIUTXEXAC-QGZVFWFLSA-N 319.404 4.742 0 40 DJAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1 216238246 NVGPFPRNRHGPST-SFHVURJKSA-N 305.377 4.636 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccc(C)cc2F)c1 228950608 NQQJZKXXROEFMJ-UHFFFAOYSA-N 316.376 4.911 0 40 DJAB O=c1oc2ccc(Cl)cc2cc1-c1nc2ccccc2s1 195532 JNINPWQDPPMJQA-UHFFFAOYSA-N 313.765 4.723 0 40 DJAB biogenic,in-vitro CCOc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1 5032586 YBDOASLKTZZSEO-UHFFFAOYSA-N 309.365 4.701 0 40 DJAB CC(C)(C)c1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1 5577656 KKMHKFCGLQONLQ-UHFFFAOYSA-N 306.409 4.647 0 40 DJAB C[C@@H](NC(=O)c1cccc(F)c1)c1ccc(Cl)cc1Cl 6640285 BJZWJGIFCFSXIN-SECBINFHSA-N 312.171 4.624 0 40 DJAB Cc1cccc(COC(=O)c2csc(-c3cccs3)n2)c1 7076062 AFSILVIQNBVGFF-UHFFFAOYSA-N 315.419 4.537 0 40 DJAB Cc1c(Cl)cccc1NC(=S)NCCC1=CCCCC1 7520499 IWGNHKMVBOTMKA-UHFFFAOYSA-N 308.878 4.825 0 40 DJAB O=C(CCSCc1ccccc1)NC1CCCCCCC1 7685776 PCZADIMFJRMITG-UHFFFAOYSA-N 305.487 4.539 0 40 DJAB Cc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)n1C 8051773 AGZRZRYJUYYZPK-UHFFFAOYSA-N 320.392 4.687 0 40 DJAB CC[C@H](C)NCc1ccccc1OCc1ccc(Cl)cc1 8326791 VZUUJJSMKOVPLC-AWEZNQCLSA-N 303.833 4.807 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 8499151 SGFNCUMXCYHHMV-HNNXBMFYSA-N 324.207 4.790 0 40 DJAB C[C@H]1CCc2sc(C(=O)Nc3cccc4cccnc34)cc2C1 8754844 WQGURTAAZGDMJD-LBPRGKRZSA-N 322.433 4.673 0 40 DJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1F 38772962 CACGOIRTPPVAAP-GOSISDBHSA-N 323.367 4.775 0 40 DJAB O=C(Nc1ccc2[nH]ccc2c1)N1CCC[C@H]1c1ccsc1 58378219 VRQKSLXZRGXQQB-INIZCTEOSA-N 311.410 4.598 0 40 DJAB O=C(NCCCc1ccccc1Cl)Nc1ccc(Cl)cc1 222633551 XUYLZSLODLFCJS-UHFFFAOYSA-N 323.223 4.748 0 40 DJAB CC(=O)c1cn(CCCOc2cc(C)ccc2C)c2ccccc12 409204943 MJUDWIQPDXFLNX-UHFFFAOYSA-N 321.420 4.930 0 40 DJAB O=C(NCc1ccc(-c2ccco2)o1)c1cc2ccccc2s1 575608000 HFGAOXMZKOLCTO-UHFFFAOYSA-N 323.373 4.684 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)c(C)c1 365076 WUFUITAORYEMGU-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB O=C(O)c1ccc(-c2ccc(-c3nc4ccccc4s3)o2)cc1 366549 UVFZKZVZJMYHOA-UHFFFAOYSA-N 321.357 4.922 0 40 DJAB CCCCCC(=O)Nc1scc(-c2ccccc2)c1C(=O)O 2276673 DLKXKXUXOVYVPK-UHFFFAOYSA-N 317.410 4.632 0 40 DJAB COc1ccccc1Nc1ncc(C(F)(F)F)cc1Cl 2635085 XAFBMZAHMJWJND-UHFFFAOYSA-N 302.683 4.506 0 40 DJAB CCC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C 3997924 LNIGRARLURFSQQ-LRGNLBRXSA-N 309.453 4.630 0 40 DJAB Cc1ccsc1C(=O)OCc1csc(-c2ccccc2)n1 4195455 LZOCRTGDFVXVLX-UHFFFAOYSA-N 315.419 4.537 0 40 DJAB Cc1ccc(O)c(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1 4666377 LVSHMMKOFVRCFS-OAHLLOKOSA-N 311.425 4.641 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCCC2 5404338 AKVUXVXXQJELPK-UHFFFAOYSA-N 319.326 4.837 0 40 DJAB Cc1sc2ncnc(SCc3c(F)cccc3F)c2c1C 6418301 FTPDVYCRDUTFBV-UHFFFAOYSA-N 322.405 4.879 0 40 DJAB O=C(/C=C/c1ccc2ccc(Cl)cc2n1)Nc1ccccc1 12528580 MCUKSXQPQLGYOM-ZHACJKMWSA-N 308.768 4.540 0 40 DJAB Cc1ccc(-c2c[n+]3c(n2-c2ccc(C)cc2)CCCCC3)cc1 13511087 LBLKLFVDWGFEKY-UHFFFAOYSA-N 317.456 4.775 0 40 DJAB Cc1cccc(-c2nnc([C@@H](C)Nc3ccc(Cl)cc3)o2)c1 14136038 GQIZTMBIAIDGEG-GFCCVEGCSA-N 313.788 4.872 0 40 DJAB O=C(CCCc1c[nH]c2ccccc12)Nc1ccccc1Cl 14373320 QQIPKUYJMFZWJI-UHFFFAOYSA-N 312.800 4.783 0 40 DJAB CC(C)c1ccccc1OCc1nc2cc(Cl)ccc2[nH]1 15833541 GPBAZYBALUWBKD-UHFFFAOYSA-N 300.789 4.919 0 40 DJAB Cc1cc(Cl)c(Cl)cc1NC(=O)/C=C\c1ccccc1 17024130 ZWQOFUCZESTWRY-FPLPWBNLSA-N 306.192 4.954 0 40 DJAB CC(C)c1ccc(N2C(=O)CS[C@@H]2c2ccccc2F)cc1 17198504 XAXCYYVRYRYJCZ-GOSISDBHSA-N 315.413 4.728 0 40 DJAB Cc1ccccc1-c1n[nH]c(SCc2cccc(Cl)c2)n1 20195633 QYHDPHFFPFFXNT-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB Cc1ccccc1[C@H](NC(=O)C1CCCCC1)c1ccccc1 22527329 NAYFIOBSTZDQAD-HXUWFJFHSA-N 307.437 4.781 0 40 DJAB CC[C@@H](NC(=O)[C@H](C)Sc1ccccc1)c1ccc(C)cc1 24589489 IFIQEHQOUODSIW-MAUKXSAKSA-N 313.466 4.743 0 40 DJAB COc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1S2 31937746 ISHNPOMLQRKDEC-OVCLIPMQSA-N 311.450 4.543 0 40 DJAB O=C(Nc1ccc2c(c1)CCC2)N1CCC[C@H]1c1ccsc1 40105510 RCWJWVSADHFEIS-KRWDZBQOSA-N 312.438 4.606 0 40 DJAB C[C@@H](c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 48651147 WZWOBNDNPDXZNT-JTQLQIEISA-N 315.221 4.528 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2cccc(Cl)c2F)c1 65701007 OWNLHRQJMADAJX-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB COc1ccc(C)c(NC(=S)Nc2cccc(C(C)C)c2)c1 71326241 WRBMXJROMKWUNI-UHFFFAOYSA-N 314.454 4.936 0 40 DJAB Cc1cccc(-c2cccc(C(=O)N(C)Cc3cccs3)c2)c1 72264646 MBYQFQNXKQEWKT-UHFFFAOYSA-N 321.445 4.996 0 40 DJAB CCc1ccccc1NC(=S)N(C)c1cccc(Cl)c1 72332204 PEFMVOWMKUOGFQ-UHFFFAOYSA-N 304.846 4.736 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2cc(C)cc(C)c2)cc1 113969755 NSLXQEVNXKPXQI-LJQANCHMSA-N 311.425 4.662 0 40 DJAB CCSc1ccccc1NC(=O)CCc1ccc(C)c(C)c1 225831568 WCLRJKZNVBVHIF-UHFFFAOYSA-N 313.466 4.987 0 40 DJAB Fc1ccccc1Nc1ncnc2sc3c(c12)CCCCC3 87443 ZKWBGELFHUCGHT-UHFFFAOYSA-N 313.401 4.843 0 40 DJAB CC[C@@H](C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 363756 ZJYVGQLBRUQQOJ-GFCCVEGCSA-N 315.800 4.556 0 40 DJAB O[C@@H]1C[C@@H](c2ccccc2)C1(c1ccccc1)c1ccccc1 1870544 MNVYYHYJVYHRLU-LEWJYISDSA-N 300.401 4.521 0 40 DJAB COc1cccc(NC(=S)Nc2ccc(C(C)C)cc2)c1 3313434 PVNSLOQIAICIIJ-UHFFFAOYSA-N 300.427 4.628 0 40 DJAB CCCC[C@H](CC)CNC(=O)COc1cccc2ccccc12 4666513 HLVIAEMVEKODDH-INIZCTEOSA-N 313.441 4.551 0 40 DJAB CCC(CC)c1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 5483007 ZJTDLEJJUGWAQD-UHFFFAOYSA-N 324.837 4.739 0 40 DJAB O=C(Cc1ccc(F)cc1)Nc1ccccc1Cc1ccccc1 5938441 FUXCRHSTAOCJNT-UHFFFAOYSA-N 319.379 4.598 0 40 DJAB Cc1cc2occ(CC(=O)NCc3ccccc3)c2cc1C(C)C 6084532 XKLQBOJWEWAFPH-UHFFFAOYSA-N 321.420 4.724 0 40 DJAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 6252627 KKKVJDSXRWEIAU-MRXNPFEDSA-N 309.453 4.735 0 40 DJAB O=C(CCC(=O)c1ccc2ccccc2c1)Nc1cccc(F)c1 7944958 VWOISRMWSKWEIV-UHFFFAOYSA-N 321.351 4.581 0 40 DJAB COc1ccc2c(-c3ccc(C)cc3)cc(C(=O)O)cc2c1OC 8550605 LUNDHUJSEKPAOG-UHFFFAOYSA-N 322.360 4.531 0 40 DJAB CSc1nc(Nc2ccc(F)cc2)cc(-c2ccccc2)n1 8654583 LJZZWKXEJDMUQI-UHFFFAOYSA-N 311.385 4.748 0 40 DJAB Cc1ccc(-c2cnc(CCC(=O)Nc3cccc(C)c3)o2)cc1 12687302 FUSFSCMDKXBMJF-UHFFFAOYSA-N 320.392 4.530 0 40 DJAB CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccccc1C 12887342 WCTJVEXMRKXTBK-IJDCCNJMSA-N 311.450 4.606 0 40 DJAB Cc1ccccc1NC(=O)C1=Cc2cc(Cl)ccc2OC=C1 15838523 AMNDOCYGXNCPKF-UHFFFAOYSA-N 311.768 4.577 0 40 DJAB CCOC(=O)Nc1ccc(/C=C\c2ccnc3ccccc23)cc1 17062619 NRWCTHPLBDZPCS-YFHOEESVSA-N 318.376 4.974 0 40 DJAB Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc(F)cc12 17335071 RTSVVQXGFWCLPO-UHFFFAOYSA-N 301.361 4.501 0 40 DJAB c1ccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 41005023 SJQYEMCIARWWGD-UHFFFAOYSA-N 300.361 4.809 0 40 DJAB c1ccc(-c2csc(SCc3cnoc3C3CC3)n2)cc1 89851290 VXGSHNLMJXROSZ-UHFFFAOYSA-N 314.435 4.968 0 40 DJAB Nc1nc(C23C[C@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cs1 100748506 YATFCTKXQBUNBE-IHWOHKJGSA-N 310.466 4.515 0 40 DJAB CCCCCNC(=S)Nc1cccc(-c2csc(C)n2)c1 225180441 HDHAZQRQMQLKPJ-UHFFFAOYSA-N 319.499 4.595 0 40 DJAB CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCC)cc1 225702013 JFPBYEZMAGKICV-IBGZPJMESA-N 321.461 4.789 0 40 DJAB Cc1cc(C(=O)CCCCCBr)ccc1Cl 394573697 QKRNGWUOEKQONM-UHFFFAOYSA-N 303.627 4.786 0 40 DJAB O=C(Sc1cccc(C(F)(F)F)c1)c1ccnc(Cl)c1 166756 SYPOIXKZUCXNIK-UHFFFAOYSA-N 317.719 4.686 0 40 DJAB O=C(c1ccc(N2CC=C(c3ccccc3)CC2)cc1)C1CC1 1688537 ZPZKAETZPGYZRT-UHFFFAOYSA-N 303.405 4.573 0 40 DJAB CCc1cccc(CC)c1NC(=O)c1ccc2ncsc2c1 2627405 PDYDZWPSWSYCIC-UHFFFAOYSA-N 310.422 4.673 0 40 DJAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccccc2Cl)c1 3352712 GTGONAFLCMHVMP-UHFFFAOYSA-N 315.800 4.558 0 40 DJAB C[C@@H](NC(=O)c1sccc1-c1ccccc1)c1ccccc1 7779663 HTUFAHNQYNKWAH-CQSZACIVSA-N 307.418 4.906 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2C)cc1C 8479094 WVIMTJXFQHGPDT-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1Cc2ccccc2S1 14211803 IQHRJDVBGJLTQX-CQSZACIVSA-N 324.232 4.649 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1ccccc1 15652724 CRIRTOOONLTFRE-GFCCVEGCSA-N 305.830 4.768 0 40 DJAB Cc1cccc2[nH]c(-c3ccccc3NCc3cccnc3)nc12 35178481 LQGOPMJQGAZSNU-UHFFFAOYSA-N 314.392 4.545 0 40 DJAB CC(C)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)cc1 40478319 OVDTZSUYTVGLDF-UHFFFAOYSA-N 323.371 4.592 0 40 DJAB O=C([C@H]1CC=CCC1)N(Cc1ccccc1)Cc1ccccc1 75403660 DMJWJUAVMAMSKR-FQEVSTJZSA-N 305.421 4.572 0 40 DJAB Cc1ccc(C(C)C)c(OCC(=O)NC2CCCCCCC2)c1 224512684 DNQCIOAHEYRSEP-UHFFFAOYSA-N 317.473 4.726 0 40 DJAB Cc1cccc2c(C(=O)N(C)c3ccc(OC(C)C)cc3)coc12 1537202777 XOQCFRQGRYMWMF-UHFFFAOYSA-N 323.392 4.805 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)Nc2cccc(Cl)c2)C1 250092 PQYRTUGZDFPFJN-YOEHRIQHSA-N 306.837 4.773 0 40 DJAB C[C@@H]1C[C@H](NC(=O)Cc2cccc3ccccc23)CC(C)(C)C1 1049821 MSSOYUJOSKLUBE-QAPCUYQASA-N 309.453 4.713 0 40 DJAB COc1ccc(C)cc1NC(=O)Nc1cc(Cl)ccc1C 1741522 QYQZVGVSYZEWTR-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB CCCCOc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1 2119145 BRUBSSKMCMFYCC-OAQYLSRUSA-N 324.468 4.988 0 40 DJAB biogenic CCCCc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1 2414897 AJUMQMGCUMVORS-UHFFFAOYSA-N 300.379 4.570 0 40 DJAB COc1ccccc1-c1ccc(SCc2cccc(C)c2)nn1 4356122 CGLAKNACPKDPPR-UHFFFAOYSA-N 322.433 4.753 0 40 DJAB Clc1ccc(OCc2nnc(-c3ccccc3Cl)o2)cc1 4539513 VZCWYAZJAWUJCV-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB Cc1cccc(C)c1NC(=S)N[C@@H]1C[C@H](C)CC(C)(C)C1 5579627 CMKBFTIUNQSMGP-SWLSCSKDSA-N 304.503 4.805 0 40 DJAB Cc1cccc(CSc2nnc(/C=C/c3ccccc3)o2)c1 5755095 ZTPQUENCLJDUEH-ZHACJKMWSA-N 308.406 4.841 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)CSCc1ccc(F)cc1 7146546 KZFZQCNRORSYCO-UHFFFAOYSA-N 323.820 4.659 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](C)Oc1ccc(C)cc1C 8496798 VFQPMSKDZJYVAR-INIZCTEOSA-N 311.425 4.580 0 40 DJAB Cc1cc(SC[C@H](O)c2ccccc2)nc2c(C)cccc12 8777701 VZCNUFANXXWXHL-KRWDZBQOSA-N 309.434 4.677 0 40 DJAB Cc1ccc(NC(=O)C2[C@H]3CCC[C@@H]2C3c2ccccc2)cc1 12447814 QOQVVVQZOSQIPM-VCWRXUFXSA-N 305.421 4.763 0 40 DJAB CC(C)Cc1nc2ccccc2n1CCCOc1ccccc1 12621350 ZXFXVXHRTNBSQD-UHFFFAOYSA-N 308.425 4.704 0 40 DJAB CCOc1ccc(-c2n[nH]cc2-c2ccc(Cl)cc2)c(O)c1 13126822 SYQLUJFPFXBQCC-UHFFFAOYSA-N 314.772 4.501 0 40 DJAB FC(F)(F)c1ccccc1[C@H]1SCc2nc3ccccc3n21 13220179 XRQBDCFVJBPNHH-OAHLLOKOSA-N 320.339 4.849 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)c(C)c1 13708856 GMHKGKZENUIXJU-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CC[C@@H](NC(=O)Nc1ccc(Cl)cc1F)c1ccccc1 20581177 HNIFRKSCQXHYCP-CQSZACIVSA-N 306.768 4.752 0 40 DJAB CC(C)CC(=O)N(Cc1ccc(Cl)cc1)Cc1ccco1 28228452 NIUJCDLFVNWOAY-UHFFFAOYSA-N 305.805 4.508 0 40 DJAB C[C@@H](N[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 31624166 LDTLPOSPQMEXFV-UTKZUKDTSA-N 315.416 4.961 0 40 DJAB c1ccc(-c2ccc(NCc3nc(-c4ccco4)no3)cc2)cc1 44071697 CMVSYCBQSGUXTQ-UHFFFAOYSA-N 317.348 4.609 0 40 DJAB Cc1nc(C(C)C)sc1C(=O)N1CC[C@@H](C)[C@@H]2CCCC[C@@H]21 71926983 NTWAQBGTIRPLSJ-SNPRPXQTSA-N 320.502 4.616 0 40 DJAB COc1cccc(-c2nc(Cl)cc(-c3ccc(F)cc3)n2)c1 78401278 ITEKSRFQMCYBTJ-UHFFFAOYSA-N 314.747 4.612 0 40 DJAB Cc1cc(C)c(C(=O)c2ccc(Br)cc2C)cc1C 95917387 SXWBJOLHWPGJGI-UHFFFAOYSA-N 317.226 4.914 0 40 DJAB FC(F)(F)[C@@H]1CCC[C@@H](c2nc(-c3cccs3)no2)C1 95955909 HQZVEIMQNVHAMM-RKDXNWHRSA-N 302.321 4.634 0 40 DJAB CC(C)Cc1nnc([C@@H](C)Sc2cccc3cccnc23)o1 95971538 RPSNWKSFSXAMHY-GFCCVEGCSA-N 313.426 4.670 0 40 DJAB CCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCC)cc1C 225689839 LCESIPBYXDJVOJ-LJQANCHMSA-N 321.461 4.564 0 40 DJAB O=C(O)c1cccc(-c2cccc(F)c2)c1OCc1ccccc1 257300943 RWIAWDMCRWRWDI-UHFFFAOYSA-N 322.335 4.770 0 40 DJAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 574416 CLAIZDYVKCTTLT-UHFFFAOYSA-N 317.816 4.655 0 40 DJAB CCOc1ccc([C@@H]2Nc3ccc(C)cc3-c3cc(C)nn32)cc1 818021 DMRDKSYXLVRDPR-HXUWFJFHSA-N 319.408 4.538 0 40 DJAB COc1cc(C)c(/C=C/C(C)=C/c2cc(C)cc(=O)o2)c(C)c1C 1583598 FBCSXTZRTQBZQM-NJHPPEEMSA-N 324.420 4.999 0 40 DJAB CC(C)CCN(CCC(C)C)C[C@@H](O)c1ccc(Cl)cc1 2037081 QIEWETWZFKLQFZ-GOSISDBHSA-N 311.897 4.768 0 40 DJAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCC[C@H](C)C1 3564800 FGTSFLFLSXRGNF-INIZCTEOSA-N 316.489 4.604 0 40 DJAB N=C1c2ccccc2CN1c1cc(C(F)(F)F)ccc1Cl 5557424 QFHVMZLQKGWNOL-UHFFFAOYSA-N 310.706 4.704 0 40 DJAB O=C(NCCCCc1ccccc1)c1cccc2ccccc12 5682613 PSOZLHSNJIONFS-UHFFFAOYSA-N 303.405 4.593 0 40 DJAB C[C@@H](c1ccccc1)C(C(=O)O)(c1ccccc1)c1ccccc1 5763363 YZHQTGBTKACGSZ-KRWDZBQOSA-N 316.400 4.861 0 40 DJAB Cc1ccc(F)cc1NC(=O)C(c1ccccc1)c1ccccc1 6389826 JFCDZRTUQGVPBW-UHFFFAOYSA-N 319.379 4.905 0 40 DJAB Fc1ccc(NC(=S)NCCC2=CCCCC2)cc1Cl 7520507 VEFJJMMJXCCYGN-UHFFFAOYSA-N 312.841 4.656 0 40 DJAB O=C(Cc1ccc(Cl)s1)Nc1cc(Cl)cc(Cl)c1 10061047 NXFSBBGPTKQXHP-UHFFFAOYSA-N 320.628 4.890 0 40 DJAB NCCCNc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 19737034 NKPRURUZCABLLJ-UHFFFAOYSA-N 322.450 4.714 0 40 DJAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc2ccccc2c1 19932257 IDGNGLRTTQDIJI-OAHLLOKOSA-N 319.404 4.808 0 40 DJAB CC1(C)C[C@H](NCC[C@@](C)(Cc2ccccc2)C2CC2)CCO1 32095903 HLHVWYKNEDQMAG-CTNGQTDRSA-N 315.501 4.583 0 40 DJAB CN(C(=O)c1cc(Cl)ccc1Cl)[C@@H]1CCc2ccccc21 40049947 VAMWJKPVRUGDIA-MRXNPFEDSA-N 320.219 4.753 0 40 DJAB Cc1cc(C(=O)c2ccccc2)cnc1SCc1ccccc1 72222408 DFGGDTBCHXPSSQ-UHFFFAOYSA-N 319.429 4.913 0 40 DJAB CC(C)n1cc([C@H](C)N[C@H](C)c2nc(C(C)(C)C)cs2)cn1 95422099 AMZFBLPMXUHSID-QWHCGFSZSA-N 320.506 4.630 0 40 DJAB CC(C)c1ccccc1[C@@H](O)c1cccc(Br)c1 95730242 RTNAFLJOEMVJBQ-INIZCTEOSA-N 305.215 4.654 0 40 DJAB Cc1nc(C(C)C)sc1[C@H](C)N[C@H](C)c1c(C)noc1C 96477605 XGKQASYLZGUTHH-KOLCDFICSA-N 307.463 4.592 0 40 DJAB CC/C=C/C/C=C/C/C=C/C/C=C/C=C\[C@@H](O)CCCC(=O)O 299888333 FTAGQROYQYQRHF-LIEBDOMVSA-N 318.457 4.964 0 40 DJAB COC(=O)c1ccc(CSc2cccc3ccccc23)cc1 409173414 MOTRLZQTHATCPB-UHFFFAOYSA-N 308.402 4.919 0 40 DJAB CCOc1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1 58098 PDNOPJPWEYAXLL-UHFFFAOYSA-N 300.741 4.512 0 40 DJAB biogenic c1ccc2c(c1)ccc1oc(-c3ccnc(-n4cccc4)n3)cc12 1399372 UQSNXMDYNUCBBA-UHFFFAOYSA-N 311.344 4.834 0 40 DJAB Cc1ccc(COn2c(-c3ccccc3)nc3ccccc32)cc1 3052888 OKUPHHDIJUSPDM-UHFFFAOYSA-N 314.388 4.641 0 40 DJAB CCCCC(=O)Nc1nc2c(Cl)c(Cl)ccc2s1 4331264 IGOYPEVRTWDJIT-UHFFFAOYSA-N 303.214 4.732 0 40 DJAB Cc1sc(NC(=O)c2cccs2)nc1-c1ccc(F)cc1 4558748 NESDDSIFRUJJJE-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB CC(C)(C)c1ccccc1NC(=O)Cc1c(F)cccc1Cl 5443261 OYXJRUBGQQMBEW-UHFFFAOYSA-N 319.807 4.958 0 40 DJAB CCC[C@H](C)NC(=O)CSCc1c(Cl)cccc1Cl 6324954 RUMHFCCHLVFJON-JTQLQIEISA-N 320.285 4.531 0 40 DJAB C[C@H](NC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1 7557526 XERUZUJXIYBVLY-JTQLQIEISA-N 308.809 4.527 0 40 DJAB COc1ccc(/C=C/c2nc3cc(C)ccc3s2)cc1OC 7716549 UIQBXQWKMSCZPU-RMKNXTFCSA-N 311.406 4.792 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)N1CCC[C@@H]1c1ccccc1 12764596 JXTSAOXLZVWXID-LVMGUKCRSA-N 311.812 4.717 0 40 DJAB CCOc1ccccc1NC(=O)c1c(C)nc2ccccc2c1C 14200121 VYIUTCBOILNFJT-UHFFFAOYSA-N 320.392 4.503 0 40 DJAB CCOc1ccc2[nH]c(COc3ccccc3C(C)C)nc2c1 16903858 CDYLJMLGRYBSJV-UHFFFAOYSA-N 310.397 4.664 0 40 DJAB Cc1ccc(-c2nc(CSc3ccc(F)cc3F)no2)cc1 40050120 ZHFBYFYBRLTZNC-UHFFFAOYSA-N 318.348 4.616 0 40 DJAB CC(C)Oc1ccc(NC(=S)N[C@@H](C)c2ccccc2)cc1 44195161 ZRXWWHGERNVEDB-AWEZNQCLSA-N 314.454 4.521 0 40 DJAB Cc1cc([C@@H](N)c2ccccc2)cnc1SCc1ccccc1 72222420 KYFYWDNFASPNKE-IBGZPJMESA-N 320.461 4.730 0 40 DJAB COc1cc(C)c([C@H](C)NC(=O)c2cccs2)cc1C(C)C 223271684 RRHNSKJLDBRUSL-ZDUSSCGKSA-N 317.454 4.680 0 40 DJAB CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@@H]1CCCC(=O)O1 299817150 HMMBXEDQZSAPEQ-CLQAUIESSA-N 318.457 4.638 0 40 DJAB in-vitro O=C(CNc1ccccc1Cl)Nc1cccc2ccccc12 5938388 BSQPFCVDQOGMON-UHFFFAOYSA-N 310.784 4.544 0 40 DJAB Cc1ccc(C2=NN=C(Nc3ccccc3Cl)SC2)cc1 6047621 GPCCLFCENKDHFZ-UHFFFAOYSA-N 315.829 4.567 0 40 DJAB Cc1noc(C)c1CSc1nc(C)c(C)n1C1CCCCC1 6589003 KMKPDNZYLYNSGT-UHFFFAOYSA-N 319.474 4.902 0 40 DJAB Cc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1C 8291602 BDTXEAINQNYRKF-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB C[C@H](Nc1ncnc2sc3c(c12)CCCCC3)c1cccnc1 12508867 BCHDWELIZUOWJK-LBPRGKRZSA-N 324.453 4.528 0 40 DJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(C)c1 14258131 RTTPCZSJTLOVQO-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB Cc1c(Cl)cccc1NC(=S)N[C@@H]1CCC[C@H](C)[C@H]1C 16184284 DPYRJFZIQUZJST-MISXGVKJSA-N 310.894 4.760 0 40 DJAB CCCCCC(=O)Nc1cc(-c2ccc(CO)o2)ccc1Cl 20136633 ITQWZOIEODJBKA-UHFFFAOYSA-N 321.804 4.611 0 40 DJAB CC[C@H](Oc1ccccc1Cl)C(=O)NCCC1=CCCCC1 20456885 RLRXMNHCPLXOFC-INIZCTEOSA-N 321.848 4.504 0 40 DJAB Cc1ccc([C@H](C)N(C)Cc2cc(-c3ccccc3)no2)cc1 59038230 DNEFECVZRNFVGA-INIZCTEOSA-N 306.409 4.843 0 40 DJAB Cc1ccccc1-c1cncc(C2CCN(C3CCCC3)CC2)n1 72359257 OGONOHBOUZEAHM-UHFFFAOYSA-N 321.468 4.574 0 40 DJAB Cc1cccc(F)c1NC(=O)N[C@@H](C)c1cc2ccccc2o1 95466936 ZCXRTPJIEOINMZ-LBPRGKRZSA-N 312.344 4.763 0 40 DJAB Cc1cc(Br)ccc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 105698113 DQZRJSQMVOINTI-RWMBFGLXSA-N 322.246 4.522 0 40 DJAB C[C@H](CNC(=O)c1cccc(F)c1)Cc1cccc2ccccc12 224959372 ZLIPHQAOJZPZOF-HNNXBMFYSA-N 321.395 4.588 0 40 DJAB Cn1ncc2cc3c(Nc4ccc(Cl)cc4)cccc3nc21 1617007 FVIKROWDZIGBFN-UHFFFAOYSA-N 308.772 4.519 0 40 DJAB CCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1 2713271 GCSSGIDCAIYRGH-UHFFFAOYSA-N 314.816 4.721 0 40 DJAB c1csc(-c2n[nH]c(SCc3cccc4ccccc34)n2)c1 5017283 FMTMCCPMGJDUMW-UHFFFAOYSA-N 323.446 4.979 0 40 DJAB COC(=O)Cc1ccccc1C(c1ccccc1)c1ccccc1 5733989 CKPYZFMQMZBMPJ-UHFFFAOYSA-N 316.400 4.582 0 40 DJAB COc1ccc(/C=C/c2nc3cc(Cl)ccc3s2)cc1O 7717303 PMFSWGSNHJWQEX-XVNBXDOJSA-N 317.797 4.834 0 40 DJAB CNCc1c(OCc2ccccc2Cl)ccc2ccccc12 8377312 IRGJEAPFTOFBEG-UHFFFAOYSA-N 311.812 4.792 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](CC)Oc1cc(C)cc(C)c1 11637202 JTHWLNKFZMTCMC-LJQANCHMSA-N 311.425 4.662 0 40 DJAB Cc1ccccc1NC1=NN=C(c2ccc(Cl)s2)CS1 12522807 DVAWGSVGCBRDKD-UHFFFAOYSA-N 321.858 4.629 0 40 DJAB CC[C@H](NC(=O)Nc1ccccc1OC)c1ccc(C)cc1C 20536339 AIXOQVWAUOQRAN-INIZCTEOSA-N 312.413 4.585 0 40 DJAB Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c2cccnc12 31091807 ILGWWBHLEPYXDT-UHFFFAOYSA-N 320.436 4.698 0 40 DJAB C[C@](CCNCc1ccco1)(Cc1ccccc1)c1ccco1 32073467 HYPOVYQFXGFAFP-FQEVSTJZSA-N 309.409 4.553 0 40 DJAB CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc2ncccc2c1 72221816 VXGAVYNQGFCYTN-KRWDZBQOSA-N 312.413 4.697 0 40 DJAB O=Cc1ccc2nc(-c3cccc(Br)c3)sc2c1 73740329 NQVKQJYVVXQVEK-UHFFFAOYSA-N 318.195 4.538 0 40 DJAB Cc1ccc(C(=O)c2ccc(C)c(Br)c2)c(C)c1 95916814 QQEXRIZXKGKRNG-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB CCC1(CC)C[C@@H](NC(=O)c2ccccc2C)c2ccccc2O1 222975746 GBDCRHPRZSSILN-GOSISDBHSA-N 323.436 4.807 0 40 DJAB CCC[C@](C)(OC)C(=O)Nc1cc(C)c(O[C@H](C)CC)c(C)c1 225613732 UEBPWMLAVBDOGX-BEFAXECRSA-N 321.461 4.624 0 40 DJAB CCCC[C@H](CC)C(=O)c1ccc(OCCN2CCCC2)cc1 575358907 IZDGKXRJWORUFF-KRWDZBQOSA-N 317.473 4.560 0 40 DJAB CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 2704472 OHTOURQHFJLZFF-UHFFFAOYSA-N 320.392 4.531 0 40 DJAB COc1ccccc1N[C@@H](c1ccccc1)[C@@H]1CCCCC1=O 3177663 KPNMCFGMTFNXLT-UZLBHIALSA-N 309.409 4.608 0 40 DJAB Cc1ccccc1N[C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl 3305091 QBHWBXKFUZQFSI-NSHDSACASA-N 323.223 4.741 0 40 DJAB CC[C@@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccs2)N3)C1 4545460 RUDKFVKXQDUUSY-YMTOWFKASA-N 318.467 4.753 0 40 DJAB CC(C)CN(CC(C)C)C(=O)C(c1ccccc1)c1ccccc1 5384233 GQNJJNLKQGRCMQ-UHFFFAOYSA-N 323.480 4.959 0 40 DJAB COc1ccccc1C(=O)Nc1ccccc1-c1ccccc1 6174941 FUFGUWQDJJVDSO-UHFFFAOYSA-N 303.361 4.615 0 40 DJAB CCCCC(=O)Nc1nc(-c2cc3ccccc3o2)cs1 7599249 WGILWIKULRKRJW-UHFFFAOYSA-N 300.383 4.685 0 40 DJAB CC[C@@H](C)NCc1ccc(OCc2ccccc2Cl)cc1 8325996 DWHRYRVKZNPFQV-CQSZACIVSA-N 303.833 4.807 0 40 DJAB Cc1ccc(CCC(=O)NCc2ccc(Cl)cc2Cl)cc1 10337914 MRARXBKZGOQKHV-UHFFFAOYSA-N 322.235 4.551 0 40 DJAB O=C(Nc1ccc2oc3ccccc3c2c1)[C@H]1CC1(Cl)Cl 14906386 MLEIMHDLDHPNBZ-GFCCVEGCSA-N 320.175 4.718 0 40 DJAB Oc1ccc(CNc2ccc(Cl)c(Cl)c2)c2cccnc12 15083999 UYKUXCZOSGIMRB-UHFFFAOYSA-N 319.191 4.859 0 40 DJAB CCc1ccccc1O[C@H](C)C(=O)Nc1c(C)cccc1CC 20043533 OZYICTNYPKONER-OAHLLOKOSA-N 311.425 4.526 0 40 DJAB Cc1cc2nc(-c3ccc(Br)cc3)[nH]c2cc1C 31943802 NSRJAJXNTPMGSG-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB CC1(C)C[C@@H](NCC[C@](C)(Cc2ccccc2)C2CC2)CCO1 32095905 HLHVWYKNEDQMAG-PZJWPPBQSA-N 315.501 4.583 0 40 DJAB O=C(c1ccc(Br)cc1)c1cccc2ccccc12 37358022 FNPXXNZGSVHECL-UHFFFAOYSA-N 311.178 4.833 0 40 DJAB Cc1cc([C@@H]2CCCN2C(=O)Nc2cccc3ccccc23)no1 45030641 PQFOKUMRCPKORE-SFHVURJKSA-N 321.380 4.505 0 40 DJAB CCN1[C@@H](c2ccccc2)[C@@H](C)C(=O)[C@H](C)[C@@H]1c1ccccc1 55442139 SFCJAXKHIYXCGG-XNFNUYLZSA-N 307.437 4.646 0 40 DJAB Cc1cccc(Nc2ncnc3c2sc2c(C)cc(C)nc23)c1 68755715 SPTAQNKMODKVBM-UHFFFAOYSA-N 320.421 4.908 0 40 DJAB Cc1cc(C)c(C(=O)c2ccc(C)c(Br)c2)cc1C 95917384 OSIRSMLZEWPPOB-UHFFFAOYSA-N 317.226 4.914 0 40 DJAB CCCC[C@H](CC)CNC(=O)c1ccc(N2CCCCC2)cc1 224124435 DEYNGFILINKQFS-KRWDZBQOSA-N 316.489 4.623 0 40 DJAB O=C(Nc1ccc(F)cc1)[C@H](Nc1ccccc1)c1ccccc1 5934847 KRJDUTPORWDQEU-LJQANCHMSA-N 320.367 4.618 0 40 DJAB CSc1cccc(NC(=O)CSCc2ccccc2C)c1 7208731 PNBSXFPAJKQGIQ-UHFFFAOYSA-N 317.479 4.589 0 40 DJAB COc1cccc(CN(C)C(=O)Nc2cccc3ccccc23)c1 11003459 MDVUXKXPFFKQJA-UHFFFAOYSA-N 320.392 4.512 0 40 DJAB Cc1oc(-c2cccs2)nc1CN1c2ccccc2C[C@@H]1C 11048777 CCQCQSPHQFEPJS-LBPRGKRZSA-N 310.422 4.663 0 40 DJAB c1ccc([C@H]2CCCN2Cc2csc(-c3ccco3)n2)cc1 12730381 QZURTYXGWKGPIO-MRXNPFEDSA-N 310.422 4.740 0 40 DJAB Cc1ccc([C@H](C)NC(=S)Nc2ccc(C)c(C)c2)c(C)c1 13931387 JXPARHCANLOOLT-INIZCTEOSA-N 312.482 4.968 0 40 DJAB Cc1ccccc1C(=O)N[C@H](c1ccccc1)c1ccccc1C 20049407 ZXZHMISQTGSZPL-OAQYLSRUSA-N 315.416 4.823 0 40 DJAB CCOC(=O)c1ccc2[nH]c(-c3ccc(C(C)(C)C)cc3)nc2c1 85398399 AMVFMXPOKMJZSQ-UHFFFAOYSA-N 322.408 4.704 0 40 DJAB Cc1nc(C(C)C)sc1[C@@H](C)N[C@H](C)c1c(C)noc1C 96477609 XGKQASYLZGUTHH-MWLCHTKSSA-N 307.463 4.592 0 40 DJAB Cc1cc(C)cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1 98072803 HXZXWQZFVHDAPV-UHFFFAOYSA-N 308.303 4.966 0 40 DJAB CN1c2ccccc2-c2nc3ccccc3n2[C@@H]1c1cccs1 203678 AHIUDHPBRRINPQ-LJQANCHMSA-N 317.417 4.762 0 40 DJAB Cc1ccc(C)c(NC(=O)Cc2c(Cl)cccc2Cl)c1 2651962 CYIZBWRBDPLBEJ-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB CCc1nc(Nc2cccc(F)c2)c2oc3ccccc3c2n1 5186371 ZPYGMHSTLXFWQU-UHFFFAOYSA-N 307.328 4.821 0 40 DJAB CCc1ccc(Cl)c(CC)c1NC(=O)Cc1ccc(F)cc1 5610886 QDOYMZMDKQKQPX-UHFFFAOYSA-N 319.807 4.785 0 40 DJAB CCCc1nnc(SCc2cccc3ccccc23)n1CC 7605149 PPNDWJLGWIKEGG-UHFFFAOYSA-N 311.454 4.696 0 40 DJAB O=C1c2ccccc2[C@@H](c2c[nH]c3ccccc23)N1c1ccccc1 9892512 JTDRMQYNAOZHOS-NRFANRHFSA-N 324.383 4.918 0 40 DJAB O=C(Nc1cc(-c2ccccc2)no1)c1cccc2ccccc12 27741999 FYKLYKXZMWLQNQ-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB O=C(Nc1cccc2c1CCCC2)c1cc(Cl)nc(Cl)c1 37373437 NTKYQNYXAMLOGB-UHFFFAOYSA-N 321.207 4.520 0 40 DJAB CCN(Cc1cc(-c2ccco2)on1)Cc1ccc(Cl)s1 53096619 ORGMHBPJXIZYFD-UHFFFAOYSA-N 322.817 4.672 0 40 DJAB CCc1ccccc1NC(=O)c1cccc(Oc2ccccn2)c1 96382956 JYQMWIIPZOQCSS-UHFFFAOYSA-N 318.376 4.689 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2cc(C)ccc2[C@H](C)CC1(C)C 260625416 ZPGDAUOVHHVTQG-WBVHZDCISA-N 317.473 4.819 0 40 DJAB COc1cc(C(=O)CCc2ccccc2)c(Cl)cc1Cl 575361524 OTYAHZLEHHBZJM-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB Cc1sc(NC(=O)C(C)(C)C)nc1-c1ccc(Cl)cc1 151124 VYQHJAZZQBUSQV-UHFFFAOYSA-N 308.834 4.757 0 40 DJAB CCc1ccc(C(=O)Nc2ccc(C)cc2Br)cc1 3427712 GYSFXPDWCOKEDN-UHFFFAOYSA-N 318.214 4.572 0 40 DJAB COc1ccccc1NC(=O)C[C@@H](C)Cc1cc(C)cc(C)c1 4425737 XJYBAKSVSQKCNC-INIZCTEOSA-N 311.425 4.519 0 40 DJAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2ccccc2c1 6110988 MXCCFQNNBCHOLG-UHFFFAOYSA-N 319.448 4.786 0 40 DJAB c1ccc(C2=NN(c3ccccc3)c3nc4ccccc4n3C2)cc1 6399225 YHNWDHWDPOKCPN-UHFFFAOYSA-N 324.387 4.592 0 40 DJAB Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)C(C)C)ccc12 9485788 OKWSZMFPNWOAGN-UHFFFAOYSA-N 321.376 4.567 0 40 DJAB biogenic CSc1ccc(CN(C)C(=O)Nc2ccc(C)c(C)c2)cc1 40095508 ZNGZWSJBOKPJNO-UHFFFAOYSA-N 314.454 4.689 0 40 DJAB C[C@@H]1C[C@@H](C)CN(c2ccc(Br)cc2Cl)C1 95915831 ABFAMONBYHKXQW-NXEZZACHSA-N 302.643 4.585 0 40 DJAB COc1ccc(C(=O)CCNc2ccc(F)cc2)c2ccccc12 96191584 IGVJCNBGSZBLMB-UHFFFAOYSA-N 323.367 4.672 0 40 DJAB C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 101407381 NNVALAGRGFWQMR-IMAQQZIHSA-N 319.448 4.908 0 40 DJAB Cc1cccc(C)c1C(=O)N(C)Cc1ccc(C(C)(C)C)cc1 1524428305 XJODIAPQGDWFBI-UHFFFAOYSA-N 309.453 4.873 0 40 DJAB Oc1ccc(CNc2ccccc2C(F)(F)F)c2cccnc12 809954 ULCSYECIFXKRHF-UHFFFAOYSA-N 318.298 4.571 0 40 DJAB CSc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 3446900 QANXXEJDRLJOJF-UHFFFAOYSA-N 311.328 4.680 0 40 DJAB C/C(=C/C(=O)N1CCC(c2ccccc2)CC1)c1ccc(F)cc1 4105420 HZHSTMOFYQBVPV-NXVVXOECSA-N 323.411 4.635 0 40 DJAB CCCCCOc1ccc(NC(=O)c2sc(C)nc2C)cc1 5183462 ZLRPUIRZOUHMAW-UHFFFAOYSA-N 318.442 4.581 0 40 DJAB CSc1ccccc1COC(=O)Nc1c(C)cccc1C 5419386 QBVLFGAHMMKFSP-UHFFFAOYSA-N 301.411 4.774 0 40 DJAB CCCc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2F)sc1C 14070452 YJDFORHBIPGYKN-JTQLQIEISA-N 323.408 4.778 0 40 DJAB Cc1cc(O[C@@H](C)C(=O)NC2CCCCCC2)cc(C)c1Cl 14401946 IOFHUHVWPNZHKL-AWEZNQCLSA-N 323.864 4.563 0 40 DJAB CCCCCCNC(=O)OCCc1ccccc1C(F)(F)F 16638056 YTHPBBIKJRJPDR-UHFFFAOYSA-N 317.351 4.554 0 40 DJAB Cc1cc(C)c(NC(=O)N[C@H](C)c2ccc(F)c(F)c2)c(C)c1 40095807 PHEYKWDGIMRUTL-CYBMUJFWSA-N 318.367 4.773 0 40 DJAB OC1=Nc2c(-c3ccccc3)nsc2[C@H](c2cccc(O)c2)C1 40285937 IDJSNASRXYAKNY-AWEZNQCLSA-N 322.389 4.639 0 40 DJAB CCn1c2ccccc2c2cc(N[C@@H](C)c3nc(C)no3)ccc21 44585055 GWAWVJKDFOQRQY-LBPRGKRZSA-N 320.396 4.679 0 40 DJAB CCCNc1nnc(S[C@@H]2CCCc3ccccc32)s1 48482736 XGFKVGZRRPVBNM-CYBMUJFWSA-N 305.472 4.530 0 40 DJAB CC1(C)CCN2CCC(C)(C)c3cc(Br)cc1c32 75629700 BKGRZWBOBGBNAZ-UHFFFAOYSA-N 308.263 4.618 0 40 DJAB C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C)O)CC1=O 118916986 QCWCXSMWLJFBNM-RTCAXZEPSA-N 318.501 4.595 0 40 DJAB CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)c1ccccc1 219947145 GGAKMFXWJSDBMW-KRWDZBQOSA-N 307.393 4.950 0 40 DJAB CCCOc1ccc2c(c1)c(CNCC)c(C)n2CC(C)C 223764246 IRHGQIXABIVKPT-UHFFFAOYSA-N 302.462 4.504 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)COc1ccc(C(C)(C)C)cc1 224260100 UPJSORLURJEDEX-UHFFFAOYSA-N 319.489 4.694 0 40 DJAB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OC(C)C)c(C)c1 225700359 WQQDWEAZJJURBB-LJQANCHMSA-N 321.461 4.706 0 40 DJAB CC[C@H](Cl)C(=O)c1ccc(OCc2ccccc2)cc1C 382704482 RKKQGYQSXLJAMT-KRWDZBQOSA-N 302.801 4.774 0 40 DJAB CCCN1C(=O)/C(=C\c2ccc(SC)cc2)c2ccccc21 409115041 GSJFRWLIDWIJMG-LGMDPLHJSA-N 309.434 4.706 0 40 DJAB Cc1cc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)cc1N 1504250282 FRQQTCOEPAREQF-UHFFFAOYSA-N 321.220 4.806 0 40 DJAB CC(C(=O)Nc1ccc(F)cc1)(c1ccccc1)c1ccccc1 244119 ZMIPSKWNRWYQDC-UHFFFAOYSA-N 319.379 4.770 0 40 DJAB CC[C@@H](C)n1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 544971 SCPXRBDBVNCCEZ-GFCCVEGCSA-N 320.371 4.757 0 40 DJAB CSc1ccc(OC(=O)Oc2ccc(SC)cc2)cc1 1699619 KLZXWKVKSRXBGW-UHFFFAOYSA-N 306.408 4.708 0 40 DJAB CCCCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 1750786 XOUCYXBDIMUATL-UHFFFAOYSA-N 306.789 4.504 0 40 DJAB CC(C)NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2739298 YVLPRIXQVQEDCD-UHFFFAOYSA-N 324.811 4.693 0 40 DJAB COc1cccc(/C=C/C(=O)Nc2c(C)cc(C)cc2Cl)c1 3556499 YFVNZIBBIXLPDX-BQYQJAHWSA-N 315.800 4.617 0 40 DJAB Cc1ccccc1Nc1c(-c2ccsc2)nc2cnccn12 4038577 DMUILBAUFXAZDL-UHFFFAOYSA-N 306.394 4.510 0 40 DJAB CCN(CC)C/C=C\[C@H](C)Nc1ccnc2cc(Cl)ccc12 5179621 RGILJHRZERHZFJ-AFNCTOJWSA-N 317.864 4.587 0 40 DJAB C[C@H]1CCC[C@H](C)C1NC(=O)C(c1ccccc1)c1ccccc1 6183695 PMJSCGOQRBIVGA-IRXDYDNUSA-N 321.464 4.759 0 40 DJAB C=CCn1cc(/C=C/C(=O)c2ccc(OC)cc2)c2ccccc21 7375585 QBEIVEQZDJITGN-JLHYYAGUSA-N 317.388 4.732 0 40 DJAB C[C@H](NC(=O)CCc1ccccc1)c1ccc(Cl)cc1Cl 8316026 ZSTJBEIBOWVURC-LBPRGKRZSA-N 322.235 4.803 0 40 DJAB Cc1ccc(SCC(=O)N[C@H](C)c2cc(C)ccc2C)cc1 15693215 NJFRKUOOBNGXFY-MRXNPFEDSA-N 313.466 4.581 0 40 DJAB O=C(Nc1ccccc1Cl)N1CCC[C@@H]1c1ccc(F)cc1 36620525 RPFLTARKQTVQRU-MRXNPFEDSA-N 318.779 4.848 0 40 DJAB O=C([C@H]1CCCc2ccccc21)N1CCC[C@H]1c1ccsc1 46911841 LWAFVQGHRIOZSZ-ROUUACIJSA-N 311.450 4.532 0 40 DJAB Cc1noc(C)c1CN(Cc1ccccc1Cl)C1CCCC1 60562392 SKBLVZSUMANJIL-UHFFFAOYSA-N 318.848 4.890 0 40 DJAB FC(F)(F)c1cc(Br)c2nccc(Cl)c2c1 102006353 QKQUMASXXSSFJM-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB Cc1c(C(=O)N[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)oc2ccccc12 102286019 LMOJECWZJBKWAK-RISOHXOYSA-N 311.425 4.686 0 40 DJAB O=C(NCc1cccc2ccccc12)c1ccc(Cl)cc1F 222894269 IAONMPZUHAKDCH-UHFFFAOYSA-N 313.759 4.562 0 40 DJAB CCc1ccc(NC(=O)c2cc(C(C)C)c(OC)cc2C)cc1 225656276 XSSXEWCUAJXXLE-UHFFFAOYSA-N 311.425 4.942 0 40 DJAB CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC)c(C)c1 225735679 BMZMRDVMQNTNGW-IBGZPJMESA-N 321.461 4.564 0 40 DJAB Cc1nc(SCc2ccccc2Cl)nc2c1CCCC2 409271057 INACUWJDAMTEMB-UHFFFAOYSA-N 304.846 4.610 0 40 DJAB O=C1CCCc2ccccc2N1Cc1ccc(Cl)c(Cl)c1 1386970 IRMQRVFJFGKZHJ-UHFFFAOYSA-N 320.219 4.863 0 40 DJAB CCCCCn1cnc2scc(-c3ccc(C)cc3)c2c1=O 1778476 AZKIPUYETGCTON-UHFFFAOYSA-N 312.438 4.624 0 40 DJAB CCCC[C@H](CC)c1nnc(NC(=O)c2ccc(C)cc2)s1 4714427 KBLPOCHOQURUTO-ZDUSSCGKSA-N 317.458 4.783 0 40 DJAB Cc1cc(C)c(S(=O)(=O)c2ccc(C(C)C)cc2)c(C)c1 12346769 FYTCSKKVDAVIHG-UHFFFAOYSA-N 302.439 4.568 0 40 DJAB C[C@H](N[C@H](C)C(=O)Nc1ccccc1)c1ccc2ccccc2c1 12877940 UVGMZSZZUWAPHC-JKSUJKDBSA-N 318.420 4.518 0 40 DJAB CC(C)c1cccc(NC(=O)c2ccccc2OC(F)F)c1 14597655 DGTHMTAGCDUBJQ-UHFFFAOYSA-N 305.324 4.664 0 40 DJAB CSc1ccccc1NC(=O)c1oc2ccc(F)cc2c1C 20675278 CDIHFBDJFKKBKS-UHFFFAOYSA-N 315.369 4.855 0 40 DJAB O=C(CCC1CCCC1)Nc1ncccc1OCc1ccccc1 68740932 NWDMPZVGSCXITR-UHFFFAOYSA-N 324.424 4.570 0 40 DJAB CC1=Nc2c(c(O)nn2C(C)C)[C@@H](c2ccc(Cl)cc2)S1 71287418 KYJMHDCTKWUHLI-CYBMUJFWSA-N 321.833 4.709 0 40 DJAB C[C@H](N[C@@H](C)c1nccs1)c1ccc(Cl)c(Cl)c1 80267463 PIJWKFVFVXBWJZ-IUCAKERBSA-N 301.242 4.862 0 40 DJAB O=C1[C@H]2CCCC[C@H]2C(=O)N1C1CCCCCCCCCCC1 90450608 SHVRJFJVSJLOJY-HDICACEKSA-N 319.489 4.835 0 40 DJAB C[C@@]12CC3CC(NC(=S)Nc4ccccc4)(C1)C[C@@](C)(C3)C2 100980705 PRYZXDXVEKNWTH-MJGSYPLASA-N 314.498 4.722 0 40 DJAB Cc1ccccc1[C@H]1N[C@H](c2ccccc2C)[C@H](C)C(=O)[C@H]1C 101996840 GZFSBHPTKSDFKX-FVCZOJIISA-N 307.437 4.530 0 40 DJAB S=C(NCc1ccc(Cl)cc1)c1cccc2ccccc12 408573126 MCOWGHXAZYMUGM-UHFFFAOYSA-N 311.837 4.959 0 40 DJAB CCc1ccc(CNC(=S)c2cccc3ccccc23)cc1 408577077 ZPYQPGDFFWZDGV-UHFFFAOYSA-N 305.446 4.868 0 40 DJAB CCOc1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1OCC 422224 CWWURGXOXIGVDL-UHFFFAOYSA-N 324.380 4.509 0 40 DJAB CC[C@@H](C)c1ccc(-c2csc(NC(=O)C3CC3)n2)cc1 998600 CZVDNUOJHIDLHW-LLVKDONJSA-N 300.427 4.672 0 40 DJAB COc1cccc(C(=O)Oc2ccc3c(c2)NC(C)(C)C=C3C)c1 3203829 GDZDLGCAQQPJKS-UHFFFAOYSA-N 323.392 4.522 0 40 DJAB C[C@@H](OC(=O)c1ccc2ccccc2n1)c1ccccc1Cl 3435529 IJJKZAAJCZGWRE-GFCCVEGCSA-N 311.768 4.806 0 40 DJAB O=C(CCC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 8286808 MSWSJEDUISSGLC-UHFFFAOYSA-N 322.191 4.595 0 40 DJAB Cc1cccc(NC(=O)CNc2ccccc2-c2ccccc2)c1 11618624 SSHVFIRPVGSDGW-UHFFFAOYSA-N 316.404 4.713 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@H](C)Oc2cccc3ccccc23)c1 13708860 RLPITEIHKFIFST-INIZCTEOSA-N 319.404 4.863 0 40 DJAB CC[C@H](C)c1ccc(NC(=O)COc2ccccc2Cl)cc1 14258143 HSBMSSVVOINPOB-ZDUSSCGKSA-N 317.816 4.871 0 40 DJAB Cc1cccc(C)c1NC(=O)/C=C/c1ccc(C(F)(F)F)cc1 15992496 IWUXUZFKOVDWMG-DHZHZOJOSA-N 319.326 4.974 0 40 DJAB CC(C)(C)CC(C)(C)c1ccc(OC[C@H]2CCCNC2)cc1 42782869 RSGRGUYJHWVQOK-INIZCTEOSA-N 303.490 4.779 0 40 DJAB Clc1ccc2nc(Nc3nc4ccccc4o3)sc2c1 57352531 VWWQUMNYLZQFCJ-UHFFFAOYSA-N 301.758 4.835 0 40 DJAB O=C(Nc1ccc(F)cc1)N1CCC[C@H]1/C=C/c1ccccc1 95468418 YCSNRMFPLOGUMS-RORWEDLISA-N 310.372 4.535 0 40 DJAB CC(C)(C)Oc1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1 95916075 QNFLQWIGQCXCDA-UHFFFAOYSA-N 306.764 4.887 0 40 DJAB CCCC[C@H](CC)CNC(=O)c1ccc(OCC)c(Cl)c1 225116988 LPYICXCTFXEDRE-ZDUSSCGKSA-N 311.853 4.685 0 40 DJAB O=C(Cc1cccc(Cl)c1)Nc1ccc(C(F)(F)F)cc1 225388249 UNZQIHWLVHMOLY-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCC(C)C)c(C)c1 225731925 QYSAQKHFMMKUNZ-LJQANCHMSA-N 321.461 4.564 0 40 DJAB COc1ccc2c(c1)Cc1sc(Nc3ccc(F)cc3)nc1-2 408890458 UCXIFHCDIHKDDV-UHFFFAOYSA-N 312.369 4.606 0 40 DJAB O=C(NCCc1ccc(-c2ccsc2)s1)c1cccs1 575414077 PBLFTYWXABHUKK-UHFFFAOYSA-N 319.476 4.511 0 40 DJAB Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCCCC2)o1 202889 NGXCLMACYLTLMU-KRWDZBQOSA-N 322.408 4.792 0 40 DJAB Cc1[nH]c2ccccc2c1[C@H](Nc1nccs1)c1ccccn1 1106302 OVDQCPMEMVEYAQ-QGZVFWFLSA-N 320.421 4.529 0 40 DJAB CC(=O)c1sc(Nc2ccc(Cl)cc2Cl)nc1C 2585294 QVUGOVKRYHRCQN-UHFFFAOYSA-N 301.198 4.705 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2ccccc2n1 2642959 FXXHBKKNKRZXKM-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CC(C)c1ccccc1NC(=S)NCCCc1ccccc1 3328440 IWFXNYFSTRXGOI-UHFFFAOYSA-N 312.482 4.729 0 40 DJAB O=C(COc1ccc(F)cc1)Nc1ccc(-c2ccccc2)cc1 3410931 YDNBFFMQWSKSQI-UHFFFAOYSA-N 321.351 4.510 0 40 DJAB COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Cl 5745114 BLLOEVPUTUEVGU-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB CCC[C@H](C(=O)Nc1nc2ccccc2s1)c1ccccc1 7767029 YVHXGVZYAHDEFJ-AWEZNQCLSA-N 310.422 4.819 0 40 DJAB O=C(Nc1ccc(N2CCCC2)cc1)c1cccc2ccccc12 10429627 CMVUCXGNKNRJOW-UHFFFAOYSA-N 316.404 4.692 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c(C)c1 15800420 HEOREVYNCLONOC-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB COC(=O)c1ccc(N(Cc2ccccc2)c2ccccc2)s1 16194245 LEYVMZXVRBHVFZ-UHFFFAOYSA-N 323.417 4.873 0 40 DJAB C[C@H]1c2cc(Cl)ccc2O[C@H]2c3ccc(Cl)cc3C(=O)N12 35324774 ZCXLIHVLCDZOOI-PWJLMRLQSA-N 320.175 4.601 0 40 DJAB Cc1cc(C)c(NC(=O)N[C@@H](C)c2ccc(F)c(F)c2)c(C)c1 40095804 PHEYKWDGIMRUTL-ZDUSSCGKSA-N 318.367 4.773 0 40 DJAB Cc1c(-c2ccc(F)cc2)nc2sc(C3CCCCC3)nn12 40963756 ZDTCHLALXHHGKU-UHFFFAOYSA-N 315.417 4.953 0 40 DJAB Fc1ccc(-c2nc(COc3ccc4ncccc4c3)co2)cc1 65205859 LKSKGHDYMKOJIR-UHFFFAOYSA-N 320.323 4.608 0 40 DJAB COc1ccc(NC(=S)Nc2cc(Cl)ccc2C)cc1F 71325916 ZTHSSHNREPRSEK-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB O=C(CCc1cccc2ccccc12)Nc1ccc(F)cc1F 222664919 DEYMYSFMIFUFSG-UHFFFAOYSA-N 311.331 4.689 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)c2cc3ccccc3o2)cc1C 223476152 YTXWGOONQLZVAY-OAHLLOKOSA-N 307.393 4.849 0 40 DJAB Cc1ccc(C(=O)NCCCc2cccc3ccccc23)c(C)c1 224883143 XFEVYKXURQNQKX-UHFFFAOYSA-N 317.432 4.819 0 40 DJAB Cc1ccccc1C(=O)Nc1ccc(Br)c(Cl)c1 46076 WTZBOUJJXIDLCY-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB C[C@H]1CCc2sc3ncnc(Nc4ccc(F)cc4)c3c2C1 547865 IQJBUDLDVCOBRT-JTQLQIEISA-N 313.401 4.699 0 40 DJAB CC(C)Cn1cc(/C=C2/C(=O)Nc3ccccc32)c2ccccc21 574877 VKVDMJGCVKTVOY-WOJGMQOQSA-N 316.404 4.790 0 40 DJAB CN(C)C[C@@H]1C[C@H]1C1(C)c2ccccc2Sc2ccccc21 1567577 TYOMLDKWRBZLBY-WMLDXEAASA-N 309.478 4.655 0 40 DJAB O=C(OCc1cccc2ccccc12)c1ccc(Cl)cc1O 2659345 IYQBCAMZBBLMCT-UHFFFAOYSA-N 312.752 4.556 0 40 DJAB Cc1ccsc1[C@@H]1N=C(O)c2c(sc3c2CC[C@@H](C)C3)N1 4571568 GWRODVCDMCZULP-XLKFXECMSA-N 318.467 4.672 0 40 DJAB Cc1cc(C)c(NC(=O)Cc2c(F)cccc2Cl)c(C)c1 4704423 KDBIEFQZLQACOR-UHFFFAOYSA-N 305.780 4.586 0 40 DJAB CC(C)CC[C@H](CCNC(=O)c1cccs1)c1ccco1 5245687 CBVGUMRYPAJOTC-CQSZACIVSA-N 305.443 4.681 0 40 DJAB CCOc1cc2c(cc1[C@@H](C)c1ccc(Cl)cc1)OCO2 5841437 ZBHDOAHQSHDWSC-NSHDSACASA-N 304.773 4.619 0 40 DJAB FC(F)Oc1ccc(-c2csc(NC3CCCC3)n2)cc1 5937073 IJNLGAGUKMPCIY-UHFFFAOYSA-N 310.369 4.766 0 40 DJAB Cc1cccc(CSCC(=O)Nc2c(C)cc(C)cc2C)c1 7208807 HOAQYUOQXMUQDW-UHFFFAOYSA-N 313.466 4.792 0 40 DJAB Cc1ccc(NC(=O)CCc2ccccc2Cl)cc1Cl 10457790 UBAZAOOEJKTOLT-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(F)c(Cl)c1 14013506 JDMBMDBFPGXKPR-MRXNPFEDSA-N 321.779 4.584 0 40 DJAB Cc1ccc(F)c(NC(=O)CSc2ccc(Cl)cc2)c1 15965060 AIKNYWWYPXICTA-UHFFFAOYSA-N 309.793 4.518 0 40 DJAB CSc1cccc(NC(=S)Nc2cc(C)cc(C)c2)c1 16212253 AAGRTUXCACHWGY-UHFFFAOYSA-N 302.468 4.834 0 40 DJAB O=Cc1ccc2nc(-c3ccccc3Br)sc2c1 73740342 SNSNBJGTNQUZDD-UHFFFAOYSA-N 318.195 4.538 0 40 DJAB CC[C@@H](NC(=O)c1ccccc1Cl)c1ccc(OC)c(C)c1 225847951 GBVVWBAXEGOXAQ-MRXNPFEDSA-N 317.816 4.538 0 40 DJAB CCOC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1 165331 JXIKQBGRJBKOKT-UHFFFAOYSA-N 300.301 4.611 0 40 DJAB Cc1cc(Nc2ccccc2C)nc(Nc2ccccc2C)n1 353415 NVVCMLIYYGPVHV-UHFFFAOYSA-N 304.397 4.889 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1c(C)c(C)nc2ccccc12 1729632 LMBJBSQUZYXCRZ-HNNXBMFYSA-N 313.489 4.774 0 40 DJAB O=C(O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@H](c1ccccc1)N2 3906218 PEIGAFLQZLAFNK-LZOZONPPSA-N 319.404 4.681 0 40 DJAB Brc1ccc(C2=Nc3ccccc3SC2)cc1 4648773 APQFMGFLOSZLSR-UHFFFAOYSA-N 304.212 4.676 0 40 DJAB Cc1cc2c(c(=O)o1)[C@H](c1ccccc1)Sc1ccccc1N2 4747369 JKFANDYQSPPRMJ-SFHVURJKSA-N 321.401 4.887 0 40 DJAB C[C@H](NC(=O)c1cc2cc(F)ccc2s1)c1ccc(F)cc1 9646985 FHUAMFVFVJYMAI-JTQLQIEISA-N 317.360 4.671 0 40 DJAB Cc1ccc2nc(SCC(=O)c3cc4ccccc4o3)[nH]c2c1 12615647 AJCMQIZOZHXWNZ-UHFFFAOYSA-N 322.389 4.593 0 40 DJAB C[C@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1F 12773998 VUERJZORFZTIAT-VIFPVBQESA-N 312.171 4.624 0 40 DJAB CC[C@@H](NC(=O)c1cc(Cl)ccc1F)c1ccc(C)cc1 13016197 WBAUNSBFZQIARX-MRXNPFEDSA-N 305.780 4.669 0 40 DJAB O=C(NC1CC1)c1ccc(CSc2ccc(Cl)cc2)cc1 15587264 SYBDXQCOJPRGTM-UHFFFAOYSA-N 317.841 4.525 0 40 DJAB Clc1ccc(-c2ccc(CNCCc3ccccc3)o2)cc1 22076529 KNHFVNIOGYWSDL-UHFFFAOYSA-N 311.812 4.932 0 40 DJAB CN(Cc1ncc(-c2ccccc2)o1)[C@H]1CCCc2ccccc21 23053733 IMADOXKAJJEDAT-IBGZPJMESA-N 318.420 4.851 0 40 DJAB CCOc1ccc2ccccc2c1/C=C1\C(=O)Nc2ccccc21 33329141 LNJHSMIUCFAGER-AQTBWJFISA-N 315.372 4.731 0 40 DJAB CC(C)c1ccc([C@H](O)c2ccccc2Br)cc1 40263863 DPQLEQLMOWZCPY-INIZCTEOSA-N 305.215 4.654 0 40 DJAB CC(C)CN1CCC[C@@H]1c1cccnc1NC1CCCCC1 72214021 ZYFMFOKEOBQHKG-GOSISDBHSA-N 301.478 4.619 0 40 DJAB CC(=O)N1CCCC[C@H]1c1cccnc1SC1CCCCC1 72217336 BFKIPTRWUSKVAZ-KRWDZBQOSA-N 318.486 4.580 0 40 DJAB CCN1[C@@H](c2ccccc2)[C@H](C)C(=O)[C@H](C)[C@@H]1c1ccccc1 95481285 SFCJAXKHIYXCGG-WOUAJJJCSA-N 307.437 4.646 0 40 DJAB Cc1nc2ccccc2c(O)c1CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2 100623415 FNTCDBLZRDMCFV-YCRPNKLZSA-N 324.468 4.649 0 40 DJAB C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC=O)CC[C@]3(C)[C@H]1CC2 118926833 UCUDKTSGKVWOST-RABCQHRBSA-N 302.458 4.881 0 40 DJAB Cc1cc(Br)c2[nH]c(-c3ccccc3Cl)nc2c1 216914761 UILIKQQASGFQLK-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)CCc2ccc(F)cc2)cc1C 223498220 YKEUGNLXRWNFCK-INIZCTEOSA-N 313.416 4.561 0 40 DJAB O=C(NCCc1ccccc1)C1[C@@H]2CCC=CCCC=CCC[C@@H]12 1559538619 FSDMXVOISCPCOM-OSBQEZSISA-N 323.480 4.674 0 40 DJAB CC[C@H](c1ccccc1)n1cc[n+]([C@H](CC)c2ccccc2)c1 1988185007 HSPKQFRWKITTQK-NHCUHLMSSA-N 305.445 4.774 0 40 DJAB CN(C)CCCOc1ccc(F)cc1Oc1cccc(Cl)c1 2037873268 CCTNJNYVGDGBAR-UHFFFAOYSA-N 323.795 4.602 0 40 DJAB CC(C)N(C(=S)SC(=S)N(C(C)C)C(C)C)C(C)C 1679594 OBBSBBMAXANVAZ-UHFFFAOYSA-N 320.593 4.527 0 40 DJAB Cc1ccc(C)c(Nc2c(-c3ccsc3)nc3ncccn23)c1 4734024 JLYISDRINSQSNT-UHFFFAOYSA-N 320.421 4.818 0 40 DJAB CC(C)CCCCCCn1c(=S)[nH]c2ccccc2c1=O 6459341 NBYDYDSKQJTYOU-UHFFFAOYSA-N 304.459 4.666 0 40 DJAB CC[C@H](C)[C@H](C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1 7968773 RTYCVNKZHOLNPH-LIRRHRJNSA-N 309.409 4.658 0 40 DJAB CCC(=O)Nc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1 8297580 MBNJUVAKAPPYOL-UHFFFAOYSA-N 324.405 4.531 0 40 DJAB Cc1nc(-c2cccc(Nc3ncnc4sccc34)c2)cs1 8416694 KJOUZQLNPONHJB-UHFFFAOYSA-N 324.434 4.867 0 40 DJAB O=C(N[C@H](c1ccccc1)C1CC1)N[C@@H](c1ccccc1)C1CC1 9935705 VBGRCWXHDKORHB-BGYRXZFFSA-N 320.436 4.588 0 40 DJAB CCc1ccc(CCC(=O)Nc2cccc(Cl)c2C)cc1 10434241 HGKKVQVLVJLKAF-UHFFFAOYSA-N 301.817 4.782 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2cccc(Cl)c2)cc1 13816077 GNSVPIQMVQZZSI-GFCCVEGCSA-N 304.846 4.696 0 40 DJAB CC(C)C(NC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1)C(C)C 14397279 RUMXDNQFIFSMSB-HNNXBMFYSA-N 319.489 4.548 0 40 DJAB C/C=C/c1ccc(O[C@H](C)c2nc3ccccc3[nH]2)c(OC)c1 21658896 YIRDRBWMTHCFKI-WXJAXGNASA-N 308.381 4.745 0 40 DJAB biogenic C1C[C@H]2CC3(SCCS3)[C@H](C1)CC21SCCS1 100015101 JRPFJSGYZHGFQT-PHIMTYICSA-N 304.571 4.549 0 40 DJAB CC(C)c1ccccc1O[C@@H](Cc1cccc(Cl)c1)C(=O)O 225059095 CPEDDORJNFZTLO-KRWDZBQOSA-N 318.800 4.538 0 40 DJAB CCCOc1ccccc1C(=O)Nc1ccccc1C(F)(F)F 408586323 MVJQZZGAEUKVEZ-UHFFFAOYSA-N 323.314 4.747 0 40 DJAB CC(C)(C)c1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)cc1 618256362 GWSOEOAITIPTPM-OALUTQOASA-N 309.453 4.842 0 40 DJAB COP(=O)(OC)[C@H](Nc1ccc(C)cc1)c1ccccc1 2306093 BYUWIBOOCNAZJR-INIZCTEOSA-N 305.314 4.592 0 40 DJAB CSc1ncccc1C(=O)Nc1ccccc1-c1ccccc1 2653069 LJMYAEGJVRHYKR-UHFFFAOYSA-N 320.417 4.723 0 40 DJAB COc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1 2662799 UNQRMDMCXWYGMT-UHFFFAOYSA-N 317.388 4.538 0 40 DJAB Cc1cc2ccccn2c1C(=O)c1ccc(Cl)cc1Cl 3193691 ZUPJGAYRFGLRME-UHFFFAOYSA-N 304.176 4.786 0 40 DJAB O=C(c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)Cl 4050784 LFVSZRASMCYITK-UHFFFAOYSA-N 305.711 4.849 0 40 DJAB Cc1ccc2oc(-c3cccc(NC(=O)c4ccco4)c3)nc2c1 4703900 NNKSZRCIEQRLRA-UHFFFAOYSA-N 318.332 4.649 0 40 DJAB Cc1ccc(C)c(NC(=O)COc2ccccc2C(C)(C)C)c1 5542467 QKRJQILFAQAWIL-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB CCc1nc2ccccc2n1CCCCOc1ccccc1C 6752647 UIXXXRJMSFIXFE-UHFFFAOYSA-N 308.425 4.766 0 40 DJAB O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(F)cc2)o1 7997631 YAVULTBLAWHFNZ-UHFFFAOYSA-N 315.731 4.991 0 40 DJAB Cc1cc(C(=O)CCC(=O)Nc2cccc(Cl)c2)c(C)s1 8287338 FDLGAJPGYYAHJZ-UHFFFAOYSA-N 321.829 4.620 0 40 DJAB CC[C@@H](C(=O)OCc1ncc(-c2ccccc2)o1)c1ccccc1 8345504 NJPKUQYOLKERBQ-QGZVFWFLSA-N 321.376 4.579 0 40 DJAB CC1=C(C)[C@@H](SCc2ccccc2)N(Cc2ccccc2)C1=O 8983608 CVSKHHLNKVMELQ-HXUWFJFHSA-N 323.461 4.625 0 40 DJAB CCOc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 9816365 JAGYQOPGOHHHKY-UHFFFAOYSA-N 310.180 4.644 0 40 DJAB CN(C(=O)c1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1 12761138 YHJBFEKIZKJYSZ-UHFFFAOYSA-N 321.351 4.895 0 40 DJAB O=C(NCCC1=CCCCC1)c1cc(Cl)sc1Cl 17335079 ZPTRXVJONHGDNT-UHFFFAOYSA-N 304.242 4.675 0 40 DJAB CC[C@H](N[C@H](C)c1ccccn1)c1ccc(Br)cc1 20123533 VTSQYDHJNYQZNQ-DOMZBBRYSA-N 319.246 4.646 0 40 DJAB Cc1cc(Br)ccc1NCc1c[nH]c2ccccc12 27645549 LRONRCJBONJLGW-UHFFFAOYSA-N 315.214 4.851 0 40 DJAB CC(C)(CCN[C@H]1CCOC(C)(C)C1)Cc1ccc(Cl)cc1 32074045 QENHOMDDHPVLAD-KRWDZBQOSA-N 323.908 4.846 0 40 DJAB Cc1cccc(NC(=O)c2ccccc2SCc2ccco2)n1 32902582 MXMVBKPFTMMBSU-UHFFFAOYSA-N 324.405 4.528 0 40 DJAB Cc1c(Cl)cccc1N[C@H](C)c1nnc(-c2ccccc2)o1 78595082 QPLWPTQTQQOVTK-GFCCVEGCSA-N 313.788 4.872 0 40 DJAB O=C(c1ccc(Br)c(Cl)c1)C1CCCCC1 167738275 YQOKPVFXHVIVSS-UHFFFAOYSA-N 301.611 4.866 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=S)Nc2c(F)cccc2F)c1 225536820 ZHGLUQDPMAWSCN-LBPRGKRZSA-N 320.408 4.629 0 40 DJAB CC[C@@H](NC(=O)Cc1ccc(C)cc1C)c1ccc(C)cc1C 225761291 OWSNNHDRMDTGCQ-HXUWFJFHSA-N 309.453 4.730 0 40 DJAB Fc1ccc(OCCNc2ccc(Oc3cccnc3)cc2)cc1 564249410 DBTSMESBGFQMHG-UHFFFAOYSA-N 324.355 4.504 0 40 DJAB O=C(O)c1ccccc1CCc1ccc2c(c1)Cc1ccccc1-2 1713730 KZZSIKAMYOGWHM-UHFFFAOYSA-N 314.384 4.741 0 40 DJAB O=C(c1ccc(Br)cc1)c1ccc2ccccc2c1 2378501 RPYONPWJLGOFGD-UHFFFAOYSA-N 311.178 4.833 0 40 DJAB CC(C)(C)c1cc(NC(=O)C(F)(F)F)cc(C(C)(C)C)c1 5613723 LAZZSZFLDTVAST-UHFFFAOYSA-N 301.352 4.782 0 40 DJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1cccc2ccccc12 8480803 BWISBMFHQSUDAW-GOSISDBHSA-N 323.367 4.775 0 40 DJAB COc1ccc2ccccc2c1CNC1C2CC3CC(C2)CC1C3 8494316 RVCJPNJGTGFRDE-UHFFFAOYSA-N 321.464 4.763 0 40 DJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1c(C)cccc1C 9141476 HNKDEWNYDKFWDA-UHFFFAOYSA-N 324.207 4.871 0 40 DJAB C[C@H](NC(=O)c1cc2c(F)cccc2s1)c1cccs1 10220022 YLAAUUUDDBGCPH-VIFPVBQESA-N 305.399 4.593 0 40 DJAB O=C(Nc1ccccc1Cl)c1csc(-c2cccs2)n1 12997990 XYRQOSLHTZBYGT-UHFFFAOYSA-N 320.826 4.777 0 40 DJAB Cc1c(C(=O)NC2CCC(C)CC2)oc2c(Cl)cccc12 12999001 HNJBVDVSEFKKKC-UHFFFAOYSA-N 305.805 4.703 0 40 DJAB O=C(Nc1cc(F)ccc1F)c1cc(Cl)cc(Cl)c1 15005413 YYZCMHHWKJINNJ-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Cc1ccc(-c2n[nH]c(SCc3ccccc3Cl)n2)cc1 21457030 UXCOGWQKDUAWFJ-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)cc2)c(C)c1 30116355 DFHJTSRYTNNAAM-ZDUSSCGKSA-N 321.342 4.813 0 40 DJAB COc1cc(/C=C/c2ccccc2)cc(OC)c1Br 34092947 FSAQXUUAFIIOCB-CMDGGOBGSA-N 319.198 4.637 0 40 DJAB CC1=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 38612055 QVYNWPHQQYUBFK-FNEKEKTMSA-N 316.485 4.659 0 40 DJAB in-vitro CCOC(=O)c1ccc(-c2cc(C)c(Br)c(C)c2)o1 45888688 NYENUWDRBDPWBK-UHFFFAOYSA-N 323.186 4.503 0 40 DJAB Cc1ccc2c(CC(=O)N(C3CCCC3)C3CC3)coc2c1C 84209947 VGESFQOKIRPYRX-UHFFFAOYSA-N 311.425 4.526 0 40 DJAB O=C(Nc1ccc2ccccc2c1)C1C2CC3CC(C2)CC1C3 98087196 UYBZFPRPPDUVRH-UHFFFAOYSA-N 305.421 4.851 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=O)SCc1ccccc1)C2 100242151 XJSDMPCGVUAEBA-IIDMSEBBSA-N 303.471 4.844 0 40 DJAB CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(C(C)C)cc1 113953929 YHGNJJRVAYNDBC-GOSISDBHSA-N 311.425 4.915 0 40 DJAB O=C(c1ccccc1Cl)N1CCS/C1=C/c1cccs1 225234807 KYCACQOFQXYKTF-GXDHUFHOSA-N 321.854 4.589 0 40 DJAB Cc1cccc(NC(=O)/C(=C/c2ccco2)c2ccccc2)c1 408870121 RYFGLFZIPPINOJ-XMHGGMMESA-N 303.361 4.767 0 40 DJAB O=C(c1ccc(Cl)cc1)c1c2c(nc3ccccc13)CCCC2 494734 SMAHYUZVQWKXCH-UHFFFAOYSA-N 321.807 4.998 0 40 DJAB Cc1ccc2c(c1)Cc1c(S)nc(-c3ccc(F)cc3)nc1O2 2699137 FUNJHYHVCAZUJG-UHFFFAOYSA-N 324.380 4.576 0 40 DJAB Cc1cccc(C)c1Nc1c(-c2ccsc2)nc2cnccn12 3896532 JTGOSGXRCGTBBY-UHFFFAOYSA-N 320.421 4.818 0 40 DJAB O=C(O)c1cccc2c1N[C@H](c1ccccc1)[C@@H]1[C@@H]2[C@H]2CC[C@@H]1C2 4151490 PDTXZAZUEFJOMH-JCZGSWPSSA-N 319.404 4.681 0 40 DJAB Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(O)c1 7045170 ZLOWZWZKHOZCLC-UHFFFAOYSA-N 303.361 4.620 0 40 DJAB CSc1cccc(NC(=O)CCCOc2ccc(C)cc2)c1 7653629 JKUYDFTWUXHMKG-UHFFFAOYSA-N 315.438 4.515 0 40 DJAB C[C@H](NC(=O)Nc1cccc2ccccc12)c1ccc(F)cc1 11003604 WPDIWYHGQWJEEI-ZDUSSCGKSA-N 308.356 4.862 0 40 DJAB COc1cc(Cl)c(C)cc1NC(=O)c1cc(C)c(C)s1 12932031 MXIYMPVLUKLKRD-UHFFFAOYSA-N 309.818 4.588 0 40 DJAB C[C@@H](Sc1ccc(F)c(F)c1)c1nnc(-c2cccs2)o1 14241147 CBBPLKKMMNCHDQ-MRVPVSSYSA-N 324.377 4.930 0 40 DJAB CC[C@@H](C)c1ccc(NC(=O)COc2ccccc2Cl)cc1 14258142 HSBMSSVVOINPOB-CYBMUJFWSA-N 317.816 4.871 0 40 DJAB CC(C)NC(=S)Nc1ccc(Oc2ccccc2Cl)cc1 17460612 OABLWPGERZAVCR-UHFFFAOYSA-N 320.845 4.827 0 40 DJAB CCc1ccc(Cc2nnc(SCc3ccccc3C)o2)cc1 20197061 LVGILVVJKGAXLX-UHFFFAOYSA-N 324.449 4.824 0 40 DJAB CC[C@H](NC(=O)/C=C/c1ccccc1Cl)c1ccc(C)cc1 20484193 LCLIHVYARQCWBE-HHNLSAEISA-N 313.828 4.929 0 40 DJAB Cc1ccc(OCc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 31943990 PFAGRUROUXPAES-UHFFFAOYSA-N 307.180 4.757 0 40 DJAB COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 33466719 KZLQMGKLUDUBKK-QXMHVHEDSA-N 321.401 4.570 0 40 DJAB CCN(C(=O)c1cc(C)c(-c2ccc(F)cc2)s1)C1CCC1 78825030 YVQYJEIGXSLWQL-UHFFFAOYSA-N 317.429 4.877 0 40 DJAB Clc1cc(CN2CCC[C@@H]2c2ccc[nH]2)c2ccccc2n1 97163119 URDHCTDLMOSPRS-QGZVFWFLSA-N 311.816 4.553 0 40 DJAB C[C@H](N[C@H](C)c1nc(C(C)(C)C)cs1)c1cccc(O)c1 194886687 XYTLDHUBGWNOMR-NWDGAFQWSA-N 304.459 4.558 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)Cc2ccccc2Cl)cc1C 223504286 TWTMPEHAZKHYED-HNNXBMFYSA-N 315.844 4.685 0 40 DJAB CCCC(CCC)C(=O)c1ccc(Br)c(F)c1 575362085 AGVVUPUMUCYEBB-UHFFFAOYSA-N 301.199 4.987 0 40 DJAB COc1ccc(C(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1 134717 BQQUQVYJZAJPIG-UHFFFAOYSA-N 318.800 5.000 0 40 DJAB Cc1ccc(NC(=O)CSc2ccc(Cl)cc2)c(C)c1 3515052 UUYJWTMYPPFCNJ-UHFFFAOYSA-N 305.830 4.688 0 40 DJAB CSc1cccc(C(=O)Nc2nc3ccc(C)cc3s2)c1 4517475 PTGFRJULNLCTNS-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB CC1=Nc2ccccc2N=C2C[C@H](c3cccs3)CC(=O)[C@@H]12 4776131 GOFJIMDXVAIXRA-SGTLLEGYSA-N 308.406 4.690 0 40 DJAB CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C 5434394 ZQTJQOPWOKKYDC-XWOJZHJZSA-N 314.469 4.579 0 40 DJAB in-vitro Cc1cccc2c1CC[C@@]21OC(=O)c2c1ccc1ccccc21 5813403 HRYZJOKWAXKZTM-OAQYLSRUSA-N 300.357 4.508 0 40 DJAB O=C(Nc1ccc(-c2nccs2)cc1)c1ccc2c(c1)CCC2 8036296 NPVWMUXGHLKYGW-UHFFFAOYSA-N 320.417 4.551 0 40 DJAB CCC[C@@H](O)c1nc2ccccc2n1Cc1ccccc1Cl 12062240 FKCWQFGRRUSUJT-QGZVFWFLSA-N 314.816 4.572 0 40 DJAB COc1ccc([C@H]2CCCN2Cc2nc3ccccc3s2)cc1 15452665 HLCQUORWVBMROA-QGZVFWFLSA-N 324.449 4.642 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2C)c(F)c1 16181629 PJFGGAVDMHEQCJ-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB O=C(NC1CCCCC1)OCc1ccc(Cl)cc1Cl 16384961 FGVQGJWKGPPVHF-UHFFFAOYSA-N 302.201 4.552 0 40 DJAB CCN(C(=O)c1cc2ccccc2cc1OC)c1ccccc1C 32753769 OPSXZUNPIHGEFP-UHFFFAOYSA-N 319.404 4.824 0 40 DJAB C[C@H](c1ccc(F)cc1)N1CCC[C@H](c2nc3ccccc3o2)C1 36389919 PZMKRRTWCFWTMK-ZBFHGGJFSA-N 324.399 4.908 0 40 DJAB O[C@H](c1ccc(Br)cc1)c1cccc2ccccc12 40243373 QZGGHJYDUFXJPS-QGZVFWFLSA-N 313.194 4.684 0 40 DJAB Fc1cc(F)cc(Oc2nc(C(F)F)nc3ccccc23)c1 66465955 XNBKKWFYFCKDHY-UHFFFAOYSA-N 308.234 4.638 0 40 DJAB O=C(Nc1cccc2[nH]ccc12)c1ccc(-c2ccccc2F)o1 69660400 WUUZRUKWKQTLFZ-UHFFFAOYSA-N 320.323 4.819 0 40 DJAB FC(F)(F)C1=NN(c2ccccc2)C=C[C@H]1c1ccccc1 72481743 QCRASQWHVCRLHE-HNNXBMFYSA-N 302.299 4.722 0 40 DJAB Cc1ccc([C@H](O)CN[C@H](C)c2cccc3ccccc23)cc1 84148695 KJWJDCRLJXHVJK-IIBYNOLFSA-N 305.421 4.532 0 40 DJAB FC(F)(F)c1cccc(Oc2ccc(-c3cc[nH]n3)cc2)c1 102857212 ZHYLPULZFMHWEE-UHFFFAOYSA-N 304.271 4.888 0 40 DJAB CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2F)cc1 222905593 YPBQGZUQKUCLHD-NSHDSACASA-N 305.780 4.533 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NC1CCCCCCC1 222990743 IWFRYMDXGYIDRY-LJQANCHMSA-N 317.473 4.690 0 40 DJAB Cc1cc(C)cc(O[C@H](C)C(=O)Nc2cccc3ccccc23)c1 2764360 JXQYEHIXGRVDME-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB CC[C@H]1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl 3225214 JQSKQROMMFXRIT-NSHDSACASA-N 317.285 4.955 0 40 DJAB Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1Cl 3608161 PLAQUIJXSHEBIC-UHFFFAOYSA-N 312.800 4.701 0 40 DJAB CCSc1nc2ccccc2n1Cc1ccc(Cl)cc1 5238668 RUYRSMGVWDTTOB-UHFFFAOYSA-N 302.830 4.850 0 40 DJAB O=Nc1c(-c2ccc(Br)cc2)cc2ccccn12 5605162 HNZQDFWMYGPNQK-UHFFFAOYSA-N 301.143 4.767 0 40 DJAB O=C1c2ccccc2[C@@H]2CC(c3ccccc3)=Nc3ccccc3N12 6669934 GDWLJRRRBFUAHM-NRFANRHFSA-N 324.383 4.913 0 40 DJAB O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1ccc(F)cc1 7596175 UGZIIYAGOBGIIQ-UHFFFAOYSA-N 303.336 4.649 0 40 DJAB COc1ccccc1/C=C/C(=O)Nc1cccc(Cl)c1Cl 12403285 CQIHYTXMIVQOGM-MDZDMXLPSA-N 322.191 4.654 0 40 DJAB Cc1cc(C)c(NCc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1 12493025 UVNAPLLIETVSDK-UHFFFAOYSA-N 320.436 4.682 0 40 DJAB Cc1ccccc1NC(=O)[C@H](C)Oc1cccc2ccccc12 13708852 TUNDMZPIXQSALD-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB Clc1ccc(-c2cc(CN3CCc4ccccc4C3)on2)cc1 14241636 TVWMCYFWDNVPAH-UHFFFAOYSA-N 324.811 4.553 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3cccc(C)c3C)no2)cc1F 27744758 DUFMPGBELJURHB-UHFFFAOYSA-N 324.355 4.658 0 40 DJAB Cc1cc(NC2CCCCC2)n2nc(-c3ccccc3)c(C)c2n1 40216618 FLUHVERDROJIFY-UHFFFAOYSA-N 320.440 4.758 0 40 DJAB CCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1OCC 41005135 ZTYXPTCLFWIUMW-UHFFFAOYSA-N 310.397 4.808 0 40 DJAB Cc1nc(C(C)C)sc1C(=O)N1CCC[C@@H]1C1CCCCC1 71818193 BGLBFPRYZZUHQH-OAHLLOKOSA-N 320.502 4.760 0 40 DJAB FC(F)(F)c1ccnc(S[C@H]2CCCc3ccccc32)n1 71907180 CIRYKFNYULTBSD-LBPRGKRZSA-N 310.344 4.665 0 40 DJAB Cc1cc(SCc2ccccc2)ncc1[C@@H](N)c1ccccc1 72223459 JEQWHOJUKMQEPL-FQEVSTJZSA-N 320.461 4.730 0 40 DJAB CC[C@@H]1CCCCN1C(=O)Nc1ccccc1OCC(C)C 95352053 GNWFTQWTFKSMKT-OAHLLOKOSA-N 304.434 4.518 0 40 DJAB CC(C)n1ccc2c(C(=O)Nc3cccc4[nH]ccc34)cccc21 96114681 OBFKFRRLXNXNFT-UHFFFAOYSA-N 317.392 4.956 0 40 DJAB biogenic Cc1cccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)c1C 96586384 JGWYHCHCHHCBQU-INIZCTEOSA-N 323.436 4.588 0 40 DJAB CC(C)(C)OC(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1 97673644 JKMCDHICNZZMFD-UHFFFAOYSA-N 309.369 4.577 0 40 DJAB O=C(OCc1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2 409197705 MPUAZISNIRIDML-UHFFFAOYSA-N 304.817 4.600 0 40 DJAB Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(C)o2)cc1 2631597 AQXVETHVDBTGHO-IBGZPJMESA-N 318.376 4.668 0 40 DJAB FC(F)(F)c1ccc(Sc2ccc(C(F)(F)F)cn2)nc1 3202666 NYNUORIUDKGDPD-UHFFFAOYSA-N 324.249 4.665 0 40 DJAB O=C(NCc1ccc(Cl)cc1Cl)c1cccc(Cl)c1 3603096 YTEAUUPHCSIDAZ-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1ccccc1C 12887348 WCTJVEXMRKXTBK-KBOKABMXSA-N 311.450 4.606 0 40 DJAB FC(F)(F)c1ccc([C@H]2SCc3nc4ccccc4n32)cc1 12942756 MYYGTKQABBLHEM-OAHLLOKOSA-N 320.339 4.849 0 40 DJAB CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 13408574 SPKGPDRGORWGNP-MXRBDKCISA-N 318.501 4.739 0 40 DJAB O=[N+]([O-])/C=C/c1cn(Cc2ccccc2Cl)c2ccccc12 14136196 GJPCPCIEIPVTPV-MDZDMXLPSA-N 312.756 4.590 0 40 DJAB COc1ccc(NC[C@@H](C)Oc2cccc(C)c2)cc1Cl 19738094 ZBEBPSDMMSGGRI-CYBMUJFWSA-N 305.805 4.536 0 40 DJAB Cc1ccc2nc(NC(=O)C3(c4ccccc4)CCC3)sc2c1 25318667 OUSQASWAEAQDDL-UHFFFAOYSA-N 322.433 4.665 0 40 DJAB COc1cc(-c2nc3ccccc3[nH]2)ccc1OCCC(C)C 41005031 BSIXVYNAXZNQEH-UHFFFAOYSA-N 310.397 4.663 0 40 DJAB Cc1c(F)cccc1NC(=O)Nc1ccccc1C(F)(F)F 51354259 UVIDGSQWPIOPHT-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB Cc1ccc2nc(C)c(C(=O)Nc3cccc4[nH]ccc34)cc2c1 58175690 CUTAUYVPHNRVRM-UHFFFAOYSA-N 315.376 4.585 0 40 DJAB CC(C)Sc1ncccc1[C@@H]1CCCN1C(=O)OC(C)(C)C 72217538 XAUJOQSWBDASBM-AWEZNQCLSA-N 322.474 4.654 0 40 DJAB CSc1ccc([C@@H](C)N[C@H](C)c2nc(C)cs2)cc1F 97016766 FHHNUGDBDYYKOR-GHMZBOCLSA-N 310.463 4.724 0 40 DJAB CCN1C(=O)[C@H](Cc2oc3ccc(F)cc3c2C)c2ccccc21 101014477 NESQVUSTSDAFDA-MRXNPFEDSA-N 323.367 4.573 0 40 DJAB C[C@H](N[C@@H](C)c1nc(C(C)(C)C)cs1)c1cccc(O)c1 194886663 XYTLDHUBGWNOMR-RYUDHWBXSA-N 304.459 4.558 0 40 DJAB Cc1cccc(CSc2nnc(C)n2-c2ccc(C)c(C)c2)c1 409105676 LPJAEHXALRDIIV-UHFFFAOYSA-N 323.465 4.793 0 40 DJAB COc1ccc(-c2[nH]c(=S)oc2-c2ccc(OC)cc2)cc1 6793807 FNMSBYWGDKRLJD-UHFFFAOYSA-N 313.378 4.688 0 40 DJAB Fc1cccc(Nc2nnc(SCc3ccccc3)s2)c1 7576917 YZDXCQAWXQBIIZ-UHFFFAOYSA-N 317.414 4.713 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C)c1C 8478924 RLTVHWBAGNBAKR-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CCc1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1 9188332 JUBQVDOROFYPPE-UHFFFAOYSA-N 323.505 4.879 0 40 DJAB Cc1c(Cl)cccc1NC(=O)CCc1ccc(Cl)cc1 10406731 IICHYKANTZTTSG-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB C[C@@H]1C[C@@H]1c1ccc(CN[C@@H](c2ccccc2)c2ccccn2)o1 28307414 JMZMXPXOOCUCRF-YWMUFLPLSA-N 318.420 4.677 0 40 DJAB Clc1c(CSc2nc(C3CC3)n[nH]2)sc2ccccc12 37141687 BUNONRMDTKCKNI-UHFFFAOYSA-N 321.858 4.843 0 40 DJAB CCn1c([C@@H](C)NCc2ccc(C)c(C)c2)nc2ccccc21 96999662 IVVXBPUFRCZIRP-MRXNPFEDSA-N 307.441 4.524 0 40 DJAB c1ccc(-c2[nH]nc(Nc3ccccn3)c2-c2ccccc2)cc1 97166253 NVPLASZOJOEZOV-UHFFFAOYSA-N 312.376 4.882 0 40 DJAB CO/C=C(\F)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C 98175037 JSAVUCBTABQRMU-KAMYIIQDSA-N 307.409 4.677 0 40 DJAB C[C@H](Sc1ccc(Br)cn1)c1cccc(F)c1 195540500 IBVWVIJLMFCBHS-VIFPVBQESA-N 312.207 4.837 0 40 DJAB Cc1ccsc1CN[C@@H](C)c1nc2ccccc2n1C(F)F 585145575 GSMJTTBCOYFQQR-NSHDSACASA-N 321.396 4.652 0 40 DJAB CC1CC(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 685936182 JAEIKOLGFGWQOX-UHFFFAOYSA-N 324.264 4.882 0 40 DJAB CN(C)CCCCCCCCN(C)Cc1cc2ccccc2o1 2326078 XRPWIASLAHETCM-UHFFFAOYSA-N 316.489 4.767 0 40 DJAB Clc1nc(-c2cccs2)nc2sc3c(c12)CCCC3 3346451 QPHQPWXSEMEKRL-UHFFFAOYSA-N 306.843 4.952 0 40 DJAB Cc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)nc1 4622144 CJMNZROIVHYHAH-UHFFFAOYSA-N 316.404 4.551 0 40 DJAB CCc1ccc(C(=O)[C@H](C)Sc2nc3cc(C)ccc3[nH]2)cc1 5357170 VORXIBZLUZKKBP-ZDUSSCGKSA-N 324.449 4.797 0 40 DJAB Cc1c(C(=O)N(Cc2ccccc2F)C2CC2)oc2ccccc12 8917299 ARZPMDDUPJPCIM-UHFFFAOYSA-N 323.367 4.685 0 40 DJAB Cc1cc(C)cc(-n2c(SC(C)C)nc3ccccc3c2=O)c1 9762249 SATJOIDAUYOLPS-UHFFFAOYSA-N 324.449 4.503 0 40 DJAB CC[C@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccccc1Cl 11637165 DTFXULYPRRFCSZ-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB O=C(Nc1ccc(F)cc1Cl)c1ccccc1C(F)(F)F 15010243 IWMHGLRZHDOWFT-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(C)c(C)c1 19932417 INGLRVXUQCYMHQ-SFHVURJKSA-N 311.425 4.716 0 40 DJAB CC(C)CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 21840275 XUPCDPIEBXUIPS-GOSISDBHSA-N 301.817 4.592 0 40 DJAB Clc1nc2c(Cl)ccc(Cl)c2cc1Br 95098194 ZHYOHAGUQFFVIV-UHFFFAOYSA-N 311.393 4.958 0 40 DJAB CC(C)n1ccc(=O)nc1S[C@@H](C)c1ccc2ccccc2c1 95948585 CGEYXFPFHAPNET-AWEZNQCLSA-N 324.449 4.831 0 40 DJAB CCOc1ccccc1Nc1nc(-c2ccc(C)cc2)c(C)s1 408757565 ZZUVVJIFZGLRLF-UHFFFAOYSA-N 324.449 5.569 0 40 DJAB c1cncc(Oc2ccc(NCCCc3ccsc3)cc2)c1 558272453 BQTSVZPIPZMYDR-UHFFFAOYSA-N 310.422 4.980 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)c1 370723 BOLUYANXLKXRGD-HNNXBMFYSA-N 311.425 4.699 0 40 DJAB COc1ccccc1/C=C/C(=O)Oc1cccc(Cl)c1Cl 3249061 KGHWYFSALXJPST-MDZDMXLPSA-N 323.175 4.621 0 40 DJAB Cc1c(C(=O)Nc2ccc(F)cc2Cl)oc2ccccc12 5679577 SCXYVEWONSPAPM-UHFFFAOYSA-N 303.720 4.786 0 40 DJAB COc1ccc(-n2c(-c3ccc(Cl)cc3)c[nH]c2=S)cc1 5701890 RRUOPOYVTQBVNP-UHFFFAOYSA-N 316.813 4.864 0 40 DJAB Cc1ccc2sc(NC(=O)c3cccc(Cl)c3)nc2c1C 6478568 SMIBHMOPQSIFTL-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cc(C)ccc1C 8040770 OLPMZKGJGSSWIM-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CSc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1 12157570 NGMSITCDKDJDHT-UHFFFAOYSA-N 317.479 4.921 0 40 DJAB CC[C@@H](NC(=S)Nc1ccc(Cl)cc1)c1ccccc1 13931518 HNHVBLKLSRIOMJ-OAHLLOKOSA-N 304.846 4.778 0 40 DJAB Cc1ccc2c(c1)S[C@@H](CC(=O)c1ccccc1F)S2 16348210 OGVJMXRXQJAJQX-INIZCTEOSA-N 304.411 4.931 0 40 DJAB Cc1ccccc1Nc1ncccc1C(=O)Nc1ccccc1F 22072845 SLLBVEHCZPLCCD-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB O=C(CCc1ccccc1)Nc1cccc(OC2CCCC2)c1 31205893 OAMPQFRZAWNERC-UHFFFAOYSA-N 309.409 4.579 0 40 DJAB O=C(O)CC/C(=C/c1cccs1)c1nc2ccccc2s1 34703415 XCZJQPRKKKCFGD-KHPPLWFESA-N 315.419 4.763 0 40 DJAB CC(C)(C(=O)c1ccc(Br)cc1)c1ccccc1 37357991 BTVLXFQYLYFFPH-UHFFFAOYSA-N 303.199 4.610 0 40 DJAB O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)N1CCCCC1 58157858 YRAMPCLNJSKYMO-FQEVSTJZSA-N 318.420 4.578 0 40 DJAB O=C(CCC1CC1)N1CCCC[C@H]1c1nc2ccccc2s1 89875010 UUOMMAYYDJLCAM-HNNXBMFYSA-N 314.454 4.540 0 40 DJAB Cc1cccc2c(N3CCCCC[C@@H]3c3ccco3)ncnc12 97163720 JXETUFIOHCAWNG-MRXNPFEDSA-N 307.397 4.653 0 40 DJAB Cc1ccc(C)c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1 98072786 QUOTWMXMCSTZKY-UHFFFAOYSA-N 308.303 4.966 0 40 DJAB ClC1=C(Cl)[C@]2(Cl)CC[C@]1(Cl)C2(Cl)Cl 104132686 QQCRUPWXPBONTC-PHDIDXHHSA-N 300.827 4.612 0 40 DJAB CC[C@H](NCc1ccsc1C)c1ccc(OC(F)F)cc1 585085940 ZQSFAGIKUKXMRM-HNNXBMFYSA-N 311.397 4.899 0 40 DJAB Cc1cc(C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c(C)o1 3426239 NRZHRTCFWBYXFR-SECBINFHSA-N 312.196 4.694 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)CSc1ccc(F)cc1 3492371 RNJRDXGYMLKAQW-UHFFFAOYSA-N 309.793 4.518 0 40 DJAB O=C(CCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)CCC2 6083459 UOMNMQQYULAEQA-UHFFFAOYSA-N 318.420 4.618 0 40 DJAB C[C@H]1CCC[C@@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1C 6199856 WSGSZFKVDXORQE-MISXGVKJSA-N 314.351 4.652 0 40 DJAB FC(F)Oc1ccc(/C=C/c2nnc(-c3cccs3)o2)cc1 6926719 IGRSDSXAJPXIDI-VMPITWQZSA-N 320.320 4.570 0 40 DJAB Cc1cc(C)c(-c2csc(NC(=O)C3CCCC3)n2)cc1C 7779126 UYQXOEQLKPKUAT-UHFFFAOYSA-N 314.454 4.864 0 40 DJAB O=C(Nc1ccccc1)c1cnc2ccccc2c1C(F)(F)F 12873104 XGSUIMFCBKRBKW-UHFFFAOYSA-N 316.282 4.506 0 40 DJAB O=C(c1ccccc1Cl)N1CCSc2ccc(Cl)cc21 12974033 HFYXHTNFMUSUOG-UHFFFAOYSA-N 324.232 4.746 0 40 DJAB CCn1/c(=N/c2ccc3nc(C)sc3c2)ccc2ccccc21 13286454 CBPJLOJGMJAHSM-XUTLUUPISA-N 319.433 4.812 0 40 DJAB CCc1ccc(NC(=S)Nc2cccc(SC)c2)cc1 16212259 WFTWLHWSGGQFSW-UHFFFAOYSA-N 302.468 4.780 0 40 DJAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1F 20456771 DYBBOELRYSFDMD-LJQANCHMSA-N 323.367 4.775 0 40 DJAB C[C@H]1C[C@H]1C(=O)Nc1ccccc1Oc1ccccc1Cl 21707149 SLCAOMPYKGDFKT-NWDGAFQWSA-N 301.773 4.727 0 40 DJAB CC(C)n1ccc(CN[C@@H](c2ccccc2)C2CCCCC2)n1 95462812 NKQIYBVXWLQSJI-FQEVSTJZSA-N 311.473 4.875 0 40 DJAB CC(C)c1cc(CN[C@H](C)c2cc(Cl)cc(Cl)c2)on1 95968044 SASZBADDPSKKHW-SNVBAGLBSA-N 313.228 4.956 0 40 DJAB COC(=O)[C@@H](C(C)C)N1c2cc(C)c(C)cc2C(C)=CC1(C)C 223211585 BWNPDTHHVQLAGE-GOSISDBHSA-N 315.457 4.503 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2ccc(F)cc2C(C)=CC1(C)C 223226030 WCANEHPXGCZTKU-QGZVFWFLSA-N 319.420 4.559 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc3c(c2)CCCC3)cc1C 223505671 BOHZYFDRWSVQAM-QGZVFWFLSA-N 321.464 4.982 0 40 DJAB CCCNCc1c(C)n(CCC)c2ccc(OCCC)cc12 223767102 HCKMWQSGXNUMCR-UHFFFAOYSA-N 302.462 4.648 0 40 DJAB CCc1ccccc1C[C@H](Sc1ccc(Cl)cc1)C(=O)O 225041389 XYDTZAIUTOIUJZ-INIZCTEOSA-N 320.841 4.690 0 40 DJAB CCOc1ccccc1C(=O)Nc1cccc2c1ccn2C(C)C 1565524728 UJDHXEQWZAMOEU-UHFFFAOYSA-N 322.408 4.873 0 40 DJAB CCOc1cc2cnc(NCc3ccccc3)cc2cc1OCC 541683 YKMTYZRCRURXDC-UHFFFAOYSA-N 322.408 4.644 0 40 DJAB O=C(COc1ccccc1)O[C@@H]1CCCC[C@H]1C1CCCCC1 1596192 UTDIZJIMZCHASU-RBUKOAKNSA-N 316.441 4.748 0 40 DJAB Cc1cc2ncn(C(=O)c3c(Cl)cccc3Cl)c2cc1C 5926799 QTAFBOWBAATGLY-UHFFFAOYSA-N 319.191 4.648 0 40 DJAB CCc1ccc2c(CC(=O)Nc3ccccc3Cl)coc2c1 7639781 CAXIERBZOAPTEJ-UHFFFAOYSA-N 313.784 4.830 0 40 DJAB CCOc1cc(C=O)c(Sc2ccc(Cl)cc2)cc1OC 8729771 CCJAGSJQZAJQCS-UHFFFAOYSA-N 322.813 4.711 0 40 DJAB Cc1c(Cl)cccc1NC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C 16184282 DPYRJFZIQUZJST-JTNHKYCSSA-N 310.894 4.760 0 40 DJAB Cc1cc(C)c(NC(=O)c2cc(-c3ccccc3)no2)c(C)c1 33145440 VDAREWOVHUCMEO-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB O=C(NC1CCCCC1)c1cccc(-c2nc3ccccc3o2)c1 41127517 RKSUGOPXJHWSDR-UHFFFAOYSA-N 320.392 4.557 0 40 DJAB Cc1cccc(CCC(=O)c2ccc(Br)cc2)c1 43211948 NIJJITOSGOSLRT-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB COc1ccc(-c2nc3c(Cl)cccc3s2)cc1OC 45920869 SEMNZMPQTWYFNV-UHFFFAOYSA-N 305.786 4.634 0 40 DJAB Cc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)cc1 64677393 BNUMBENYTASLTM-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CCCN1CCCC[C@H]1c1ccc(N(C)c2ccccc2)nc1 72214217 DDKBPYQOFPMSQN-IBGZPJMESA-N 309.457 4.787 0 40 DJAB C[C@H](N[C@H](C)c1cnccn1)c1ccc(Cl)c2ccccc12 185332252 MXZHZRDYGWIBHV-QWHCGFSZSA-N 311.816 4.695 0 40 DJAB O=C(NCC1CCCCC1)c1ccccc1OCc1ccccc1 223070400 RNEIRMOGGDKVKH-UHFFFAOYSA-N 323.436 4.576 0 40 DJAB COc1ccc(CCC(=O)Nc2ccc(C(C)C)cc2)cc1C 225133913 IWXYJISRYLXXCW-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB CCc1cc(C(=O)CCCCBr)ccc1Cl 382715569 JZSJARPWLMSVEY-UHFFFAOYSA-N 303.627 4.650 0 40 DJAB Cc1ccccc1-c1noc([C@@H](C)Oc2ccccc2Cl)n1 505018440 KKTNOMHJNDRRMI-GFCCVEGCSA-N 314.772 4.838 0 40 DJAB Fc1ccc(-c2csc(N3CC[C@H](c4ccccc4)C3)n2)cc1 381831 GGNVUUYFBLWSNA-INIZCTEOSA-N 324.424 4.943 0 40 DJAB CCCc1cc(N[C@@H](C)CC)n2nc(C)c(-c3ccccc3)c2n1 2364187 KRYBBPISGMTWEK-AWEZNQCLSA-N 322.456 4.868 0 40 DJAB CCCCSc1nnc(-c2ccccc2)n1-c1ccccc1 3076927 UAYYGNHOCLXTJR-UHFFFAOYSA-N 309.438 4.827 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(F)c1 3554070 MEGDTOPKKMLPMB-UHFFFAOYSA-N 307.324 4.870 0 40 DJAB CC(C)(C)c1cc(C(C)(C)C)c(OCCN)c(C(C)(C)C)c1 5379775 GLPQMGIANRNVPO-UHFFFAOYSA-N 305.506 4.917 0 40 DJAB S=c1nc(-c2ccccc2)c2cc(Br)ccc2[nH]1 5395153 GZIVMVCALZQTBO-UHFFFAOYSA-N 317.211 4.722 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 5446881 VUUIZCKFCVVNLW-UHFFFAOYSA-N 300.572 4.899 0 40 DJAB Cc1cc(C)c(C(=O)N(C)Cc2c(F)cccc2Cl)c(C)c1 6509478 JPXOXLVRDDRTSH-UHFFFAOYSA-N 319.807 4.677 0 40 DJAB CC(C)Sc1ccccc1C(=O)Nc1ccc(F)cc1F 8041368 RPPYTGJIBSNHCS-UHFFFAOYSA-N 307.365 4.718 0 40 DJAB C[C@@H](NCc1c[nH]nc1-c1cccs1)c1ccccc1Cl 12539025 RPBOCCZUSIOZOJ-LLVKDONJSA-N 317.845 4.642 0 40 DJAB C[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccccc1F 12787782 TZRREDZBAIXGDA-SECBINFHSA-N 312.171 4.624 0 40 DJAB Cc1cccc(OCCC(=O)Nc2c(C)cccc2C(C)C)c1 14739630 UGRFETNTJHRITQ-UHFFFAOYSA-N 311.425 4.834 0 40 DJAB O=C(Nc1ccccc1Oc1ccccc1Cl)c1ccoc1 21837274 FXKYBEMPGCDIJH-UHFFFAOYSA-N 313.740 4.978 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(F)ccc1F 22562836 NXLHUCCFUISJHL-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB O=C(Cc1ccc(Cl)cc1)c1c[nH]c2cc(Cl)ccc12 37367860 VWEPGJNRLZFNOC-UHFFFAOYSA-N 304.176 4.900 0 40 DJAB c1ccc(C[C@H]2CCCN2Cc2coc(-c3ccccc3)n2)cc1 48333473 RRUCEMRMNHUFEA-HXUWFJFHSA-N 318.420 4.549 0 40 DJAB Cc1nc(Cl)ccc1[C@H]1CCCCN1Cc1ccccc1 72217927 JMHUGKSATSXNFM-QGZVFWFLSA-N 300.833 4.771 0 40 DJAB Cc1cccc(C(=O)N(Cc2ccccc2)c2ccccc2)c1 75282838 LYTYTKCRBQDDKU-UHFFFAOYSA-N 301.389 4.842 0 40 DJAB CCCCc1ccc(C[C@H](Sc2ccccc2)C(=O)O)cc1 225129399 WZRGDJYAKQVTBT-SFHVURJKSA-N 314.450 4.817 0 40 DJAB CC(C)c1ccccc1NC(=O)Cc1ccc(Cl)cc1F 225545255 QYBFCHJHCVWXMR-UHFFFAOYSA-N 305.780 4.784 0 40 DJAB Cc1ccc(C)c(OC(=O)COc2cc(C)ccc2C(C)C)c1 363424 ITVGZBANXAJTJZ-UHFFFAOYSA-N 312.409 4.720 0 40 DJAB Fc1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1 521173 UGCCEKUDCLQDAG-UHFFFAOYSA-N 317.323 4.623 0 40 DJAB c1ccc(-c2nn(-c3ccccc3)c3nc4ccccc4nc23)cc1 541826 ADUHKAHGIYOXDM-UHFFFAOYSA-N 322.371 4.636 0 40 DJAB Cc1ccc(OCCSc2nc3cc(Cl)ccc3[nH]2)cc1 1926953 HGRIJHWDNHRZDO-UHFFFAOYSA-N 318.829 4.696 0 40 DJAB CC(C)=C[C@H]1[C@@H](C(=O)OCc2nc3ccccc3s2)C1(C)C 3152729 ZLNQLLFQSLSDQP-LRDDRELGSA-N 315.438 4.578 0 40 DJAB O=C(Nc1ccc(Cl)c2ncsc12)c1cccc(Cl)c1 7598768 IZGFEVNJVDTVDP-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB CC[C@@H](C)[C@H](C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1 7968772 RTYCVNKZHOLNPH-KUHUBIRLSA-N 309.409 4.658 0 40 DJAB C[C@@H](NC(=O)NCCC1=CCCCC1)c1cc2ccccc2o1 11607478 XVFQOSNUZMMLLP-CQSZACIVSA-N 312.413 4.684 0 40 DJAB C[C@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccccc1F 12787787 TZRREDZBAIXGDA-VIFPVBQESA-N 312.171 4.624 0 40 DJAB Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C 13152276 JAWGKAWMDVYUQA-AATRIKPKSA-N 316.408 4.843 0 40 DJAB Cc1cc(C)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 13161782 BAUUOMQOVRBAPJ-UHFFFAOYSA-N 310.184 4.649 0 40 DJAB Cc1cc2nc(-c3ccccc3)oc2c(Br)c1C 20156740 SCLUKGSXIPJJHV-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB CCSc1ccccc1NC(=O)[C@H](C)Oc1ccccc1C 30755178 SILULXHWCZDKBX-AWEZNQCLSA-N 315.438 4.513 0 40 DJAB CCN(Cc1ccccc1)C(=O)Nc1ccc(F)cc1Cl 40097507 IMFZMUULWALSRO-UHFFFAOYSA-N 306.768 4.533 0 40 DJAB O=C(c1cnc2ccccc2c1)c1ccc(Cl)cc1Cl 45028965 SCEREGWIMCQGHL-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB CC[C@H](C)NCC[C@@H](c1ccccc1)c1ccc(C)c(C)c1O 51330933 DHGAGDUMVANCKL-LPHOPBHVSA-N 311.469 4.919 0 40 DJAB COc1ccc2nc(Nc3cccc(SC)c3)sc2c1 89065147 JEXVWNFHQPVVQB-UHFFFAOYSA-N 302.424 4.770 0 40 DJAB CC(C)N(C(=O)CO[C@@H]1CCCc2ccccc21)c1ccccc1 97104853 XUIKBIKDOYLQAT-HXUWFJFHSA-N 323.436 4.522 0 40 DJAB CCCO[C@](C)(CC)C(=O)Nc1ccc(O[C@H](C)CC)c(C)c1 225731858 HYVJCHDLTHMOML-DNVCBOLYSA-N 321.461 4.706 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2c(C)cccc2[C@H](C)CC1(C)C 260622120 RGFZOZKYRDBXPT-NVXWUHKLSA-N 317.473 4.819 0 40 DJAB CC(=O)c1sc(Nc2ccc(Cl)c(Cl)c2)nc1C 205949 KFCXPECMXMNCRG-UHFFFAOYSA-N 301.198 4.705 0 40 DJAB CCCCOC(=O)c1ccc(OC(=O)[C@@H](CC)CCCC)cc1 2065821 OMSNMLXXWQFTSM-HNNXBMFYSA-N 320.429 4.765 0 40 DJAB Cc1cc(C(C)(C)C)c(=O)c(C(C)(C)C)cc1Br 2357382 OXWSDTDZJWBNTB-UHFFFAOYSA-N 311.263 4.713 0 40 DJAB CCCc1ccc(C(=O)CCCCCCC(=O)OCC)cc1 2580362 ANWJKUCXLVQJAI-UHFFFAOYSA-N 304.430 4.726 0 40 DJAB Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(C)o2)cc1 2631598 AQXVETHVDBTGHO-LJQANCHMSA-N 318.376 4.668 0 40 DJAB CC(=O)Nc1ccccc1OCc1c(Cl)cccc1Cl 6231735 QFCLFUMNMSLGHS-UHFFFAOYSA-N 310.180 4.531 0 40 DJAB O=C(O)c1cccnc1SC(c1ccccc1)c1ccccc1 6344081 VYIWZUOLOPQFOF-UHFFFAOYSA-N 321.401 4.662 0 40 DJAB C[C@@H](NCc1coc(-c2cccs2)n1)c1ccc(Cl)cc1 7538320 RYJIIISCMQWCRW-LLVKDONJSA-N 318.829 4.907 0 40 DJAB CN(C(=O)c1cccc(OCc2ccccc2)c1)c1ccccc1 7668552 CZKISJFVFKUVLV-UHFFFAOYSA-N 317.388 4.542 0 40 DJAB CCc1cccc(C)c1NC(=O)CCc1ccc(Cl)cc1 10405030 YETDKOMCKJMCEB-UHFFFAOYSA-N 301.817 4.782 0 40 DJAB CCCCC(=O)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1 15671108 WKTQEHZROBCTQT-UHFFFAOYSA-N 321.380 4.532 0 40 DJAB Cc1cc(C(C)(C)C)ccc1S(=O)(=O)/C=C\c1ccccc1 31717126 WJEGFMKKLWYAAD-SEYXRHQNSA-N 314.450 4.737 0 40 DJAB CC(C)CCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 40162152 SVHCQUHHXYRMRW-UHFFFAOYSA-N 307.397 4.605 0 40 DJAB Cc1cc(Br)ccc1C(=O)c1cc(Cl)ccc1C 95916579 XMLFXVCJWWLLLK-UHFFFAOYSA-N 323.617 4.950 0 40 DJAB C[C@H](NCc1c[nH]c2ccccc12)C12CC3CC(CC(C3)C1)C2 96510700 YHROQARFMQVDNG-HILYYZTDSA-N 308.469 4.862 0 40 DJAB Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C4)n2)cc1C 102089498 BPYQJBVSQOTNSU-DZKIICNBSA-N 324.449 4.578 0 40 DJAB Cc1noc2c1[C@H](c1cccs1)C1=C(O)CC(C)(C)CC1=N2 102750857 OHVNASXWQRSUEL-HNNXBMFYSA-N 314.410 4.895 0 40 DJAB O=Cc1ccc(-c2cc(Cl)c(Br)cc2Cl)o1 216739274 SUPJFTGJLXTKOX-UHFFFAOYSA-N 319.969 4.828 0 40 DJAB C[C@@]12CC[C@@H]3[C@@H](CC[C@@]4(C)C(=O)CC[C@]34C)[C@@]1(C)CCC(=O)C2 253617220 CSZVYTXWPBAFKM-XVBAFREPSA-N 316.485 4.948 0 40 DJAB CCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc(C)cc1 949546 REHGPGBSVBEJSQ-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 1760349 NJLJJFIONZORRL-VMRCMBGLSA-N 314.469 4.724 0 40 DJAB C[N+]1=C(/C=C/Nc2ccccc2Cl)C(C)(C)c2ccccc21 5002499 INLNRLHCCRTOEN-UHFFFAOYSA-O 311.836 4.972 0 40 DJAB C[C@H]1CCCC[C@]12CCc1cc3c4c(c(=O)oc3cc1O2)CCC4 9184542 MTJGUXJEQOBLTE-ZSEKCTLFSA-N 324.420 4.556 0 40 DJAB CC[C@@H](C(=O)Nc1cccc(OC(F)(F)F)c1)c1ccccc1 12876501 REJUKDMQQUKKCO-OAHLLOKOSA-N 323.314 4.718 0 40 DJAB Cc1cc(O[C@H](C)c2nc3ccc(F)cc3[nH]2)ccc1Cl 16903982 OMTHLFGWDSHXNF-SNVBAGLBSA-N 304.752 4.804 0 40 DJAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1C 20495054 UMTJUDXIUSUWLV-MRXNPFEDSA-N 321.779 4.584 0 40 DJAB CCCCN1CCC[C@H]1c1cccnc1NC1CCCCC1 72214024 DZCHERDJVHWBPM-SFHVURJKSA-N 301.478 4.763 0 40 DJAB CC[C@H](NC(=O)/C=C/c1ccc(C)cc1)c1ccc(OC)c(C)c1 222957542 IQBXGJOHBMJVHU-QHSLDKKCSA-N 323.436 4.593 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)c(C)c1 364964 HTUUJLARSMDXTQ-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB CC(C)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 514087 ALGDXRYAYXFOBH-UHFFFAOYSA-N 321.779 4.620 0 40 DJAB CC(C)(C)c1ccc(C(=O)Nc2cccc3cccnc23)cc1 556588 SEHSLTZRUTVCLZ-UHFFFAOYSA-N 304.393 4.785 0 40 DJAB Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12 3147950 OHBTVQHFLRZAHF-UHFFFAOYSA-N 322.433 4.582 0 40 DJAB Fc1cccc(F)c1-c1noc(/C=C/c2ccccc2Cl)n1 4674915 IOHZDICGRUBPRC-CMDGGOBGSA-N 318.710 4.839 0 40 DJAB CC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 5020000 VRRHHTISESGZFN-GHRYLNIYSA-N 312.453 4.644 0 40 DJAB Cc1ccc(-c2nnc(SCc3cccc(Cl)c3)o2)cc1 5864391 YSOFKJNCJGESDH-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB Cc1ccccc1C(=O)Nc1ccc(C(F)(F)F)cc1Cl 14258373 LBMCCIORLUKSFA-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB O=C(NCCc1cccs1)c1cccc(Oc2ccccc2)c1 17909529 YWBZTTGUCGJGFJ-UHFFFAOYSA-N 323.417 4.513 0 40 DJAB O=C(Nc1ccccc1C(F)(F)F)N1CCCCCCC1 20515149 AEPKHWLMTKLPRJ-UHFFFAOYSA-N 300.324 4.503 0 40 DJAB O=c1c2c(-c3ccccc3)csc2ncn1C1CCCCC1 21790169 YPWLHMMYBSJNGI-UHFFFAOYSA-N 310.422 4.630 0 40 DJAB Cc1ccccc1NC(=O)c1cccnc1Nc1ccc(F)cc1 22072486 FHCOAZDAHKUQLY-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB Fc1ccc([C@@H]2CCCN2Cc2cc(-c3ccccc3)no2)cc1 28280955 UUNPNWDUQLEHRB-FQEVSTJZSA-N 322.383 4.818 0 40 DJAB CC(C)c1ccccc1NC(=O)N[C@H](C)c1ccc(F)cc1 43231369 HHQLGMULBQJFQH-CYBMUJFWSA-N 300.377 4.832 0 40 DJAB CCOc1cc(CNc2cccc(C)c2C)cc(Cl)c1O 76275236 AYQVHAPQYVVOMM-UHFFFAOYSA-N 305.805 4.673 0 40 DJAB Cc1ccsc1[C@H](C)N[C@H](c1ccccc1)c1ccccn1 89702006 GOHNSRLAWFUMIQ-MAUKXSAKSA-N 308.450 4.892 0 40 DJAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(C(C)(C)C)cc1 216407469 AAQGUAFAJNZYDU-UHFFFAOYSA-N 315.844 4.910 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2cc(C)ccc2C(C)=CC1(C)C 223222796 HWYXCVVQZDSRFI-INIZCTEOSA-N 301.430 4.640 0 40 DJAB c1csc(-c2ccc3c([C@H]4CCCN4C4CCC4)ncn3c2)c1 306125222 CJUJYXZRUANZSQ-QGZVFWFLSA-N 323.465 4.752 0 40 DJAB CCCCCCNC(=S)Nc1ccc(Cl)cc1Cl 4675830 RGSRPXQAWUKHSI-UHFFFAOYSA-N 305.274 4.860 0 40 DJAB c1csc(C2=NN3[C@H](C2)c2ccccc2OC32CCCCC2)c1 4854215 RPKQWYPCEBVDSN-MRXNPFEDSA-N 324.449 4.952 0 40 DJAB CCC[C@H]1[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C[C@H]1O 6311355 WYTPYNYFQAORGV-XRXFAXGQSA-N 309.453 4.582 0 40 DJAB Cc1cc(C)c2c(CC(=O)Nc3cccc(Cl)c3)coc2c1 6809770 HLEJAGOXJFEIME-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1 7688124 OQWCFAPVTIDTAY-UHFFFAOYSA-N 323.314 4.747 0 40 DJAB O=C(Nc1ccc2scnc2c1)c1cccc(C(F)(F)F)c1 10217457 ZTGALPHFUULBPL-UHFFFAOYSA-N 322.311 4.567 0 40 DJAB Fc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1 13786387 IKVDWEDNDGDUFA-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB CC(C)(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 14429944 KDOHJVJODNZHCM-UHFFFAOYSA-N 307.315 4.622 0 40 DJAB c1ccc(CSc2nccn3nc(-c4ccccc4)cc23)cc1 16842517 QKGGFGJXMTXABF-UHFFFAOYSA-N 317.417 4.689 0 40 DJAB c1ccc(CN2COc3ccc4oc5ccccc5c4c3C2)cc1 19875010 RSHXZFZPGSRXCJ-UHFFFAOYSA-N 315.372 4.938 0 40 DJAB Cc1cccc(C(=O)Nc2ccc(-c3cnc(C4CC4)o3)cc2)c1 25929820 UTUOMXICTVZCOQ-UHFFFAOYSA-N 318.376 4.780 0 40 DJAB C[C@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O)CC(=O)O 39738204 KHCCSRVJJDOANA-DSVUEQLOSA-N 324.505 4.871 0 40 DJAB CCc1ccccc1NC(=O)[C@H](CC)Oc1cccc(Cl)c1 44900615 SUGMJNSAHOAXHI-KRWDZBQOSA-N 317.816 4.699 0 40 DJAB O=C(NC1(c2ccccc2)CCC1)c1ccccc1C(F)(F)F 53472956 UTBMKIGHRKHZCE-UHFFFAOYSA-N 319.326 4.515 0 40 DJAB O=C(NC1CCCCC1)c1ccc2oc(-c3ccccc3)nc2c1 59843206 UQYSHKLNMIAZDU-UHFFFAOYSA-N 320.392 4.557 0 40 DJAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1C1CCCCCCCCCCC1 90450610 SHVRJFJVSJLOJY-ROUUACIJSA-N 319.489 4.835 0 40 DJAB COc1ccc2c(c1)N(C(=O)c1ccccc1)C(C)(C)C=C2C 95115709 LRXJKQPGZXUDEA-UHFFFAOYSA-N 307.393 4.538 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)C(=O)N[C@@H](C)C(C)(C)C 95958725 RBJGIWVBFVKJSF-STQMWFEESA-N 302.418 4.570 0 40 DJAB C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101407377 NNVALAGRGFWQMR-HDIOYNLWSA-N 319.448 4.908 0 40 DJAB Cc1cc(O[C@H](C)C(=O)N(C)C2CCCCC2)cc(C)c1Cl 216262602 NYPRFNVSCLXQBO-CQSZACIVSA-N 323.864 4.515 0 40 DJAB Cc1cc(C)cc(C[C@@H](Oc2ccccc2C(C)C)C(=O)O)c1 225036987 LRTXIBGHSOITDG-LJQANCHMSA-N 312.409 4.502 0 40 DJAB CC[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccc(C)c(C)c1 225201062 PRNQHZZLQGOLSJ-KRWDZBQOSA-N 319.807 4.977 0 40 DJAB COc1ccc(NC(=O)C(C)(C)c2ccccc2)c2ccccc12 225943727 YEHSWCOICCQIFL-UHFFFAOYSA-N 319.404 4.765 0 40 DJAB CCC[C@@H](C)[C@H]1CCCN1Cc1c(C(=O)O)oc2ccccc12 568067147 NJVRIPCEBSKLTO-CZUORRHYSA-N 315.413 4.532 0 40 DJAB Oc1ccc(Nc2nc(-c3ccc(F)cc3F)cs2)cc1 271669 LNUYTUZRQGHPMJ-UHFFFAOYSA-N 304.321 4.538 0 40 DJAB Cc1c2oc3c(c2cc2c4c(c(=O)oc12)CCCCC4)CCCC3 489650 CDYIKZDLVPHZAG-UHFFFAOYSA-N 322.404 4.995 0 40 DJAB biogenic Cc1c(Cl)ccc2sc(NC(=O)c3cccc(F)c3)nc12 2713886 UNMYKRLJWJQMFE-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB Cc1cc2occ(CC(=O)Nc3nccs3)c2cc1C(C)C 3284101 IUAGXTIMIFSBBC-UHFFFAOYSA-N 314.410 4.502 0 40 DJAB C[C@@H](NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccccc1 4676330 CJUWYKUVRJTBEQ-ASNKMWSDSA-N 307.437 4.875 0 40 DJAB Cc1cc(SCc2ncc(Cl)n2C)nc2c(C)cccc12 7781404 RENDODAKOFVQNP-UHFFFAOYSA-N 317.845 4.531 0 40 DJAB O=C(Nc1ccccc1)Nc1ccc2c(c1)Cc1ccccc1-2 10407896 CGJPGOKDPQVILJ-UHFFFAOYSA-N 300.361 4.902 0 40 DJAB CC1CCC(NC(=S)Nc2cccc(C(F)(F)F)c2)CC1 13775031 BVYGVTKUDGZNEN-UHFFFAOYSA-N 316.392 4.571 0 40 DJAB Cc1ccc2nc(C)c(C(=O)N(C)[C@@H](C)c3ccccc3)cc2c1 25615920 MGZDFTNOBRHAQG-INIZCTEOSA-N 318.420 4.685 0 40 DJAB Cc1nc(Sc2ccccc2)ccc1[C@@H](N)c1ccccc1 72224234 MXGXWWDPRICGFE-IBGZPJMESA-N 306.434 4.589 0 40 DJAB CCCC[C@](C)(OCC)C(=O)Nc1cc(C)c(OCC)c(C)c1 225700918 KRUXQWCKANRYME-IBGZPJMESA-N 321.461 4.626 0 40 DJAB CCn1cc(SCC(=O)Nc2ccc(C)cc2)c2ccccc21 425874 DWINMRPCTAGTKW-UHFFFAOYSA-N 324.449 4.700 0 40 DJAB CN(Cc1ccccc1Cl)C(=O)Nc1cccc(Cl)c1 1740980 QMYGWIKPPNIENO-UHFFFAOYSA-N 309.196 4.657 0 40 DJAB CCCCCCc1nnc(NC(=O)Nc2ccc(C)cc2)s1 2269306 IANIGKHPBIQDFB-UHFFFAOYSA-N 318.446 4.613 0 40 DJAB CCc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 3480852 JMZUSYWSPRPMSV-UHFFFAOYSA-N 308.406 4.625 0 40 DJAB CCC(=O)Nc1ccc(C(=O)Nc2ccc([C@H](C)CC)cc2)cc1 4814388 SRGBXYJNPMBYBP-CQSZACIVSA-N 324.424 4.801 0 40 DJAB O=C(O)c1ccc(COc2ccc(Oc3ccccc3)cc2)cc1 11860017 QSJJRXWDQXWYMN-UHFFFAOYSA-N 320.344 4.756 0 40 DJAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCC2)c1ccccc1 15222351 KWUZAQNIKXLVCB-CQSZACIVSA-N 317.388 4.642 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)NC1CCCCCCC1 22510770 YNBZFDSTCXIGTC-KRWDZBQOSA-N 323.864 4.727 0 40 DJAB CC(C)Oc1ccc(NC(=O)N(C2CC2)[C@H](C)C(C)C)c(F)c1 75109900 SHSNTUIFRNYXBN-CYBMUJFWSA-N 322.424 4.654 0 40 DJAB CCC(=O)c1cccc(NC(=O)c2oc3ccccc3c2C)c1 82087367 RMRQHUUOQIWUKK-UHFFFAOYSA-N 307.349 4.586 0 40 DJAB Cc1noc([C@@H](C)S[C@@H](C)c2ncc(-c3ccccc3)o2)n1 95414547 CQPQOAJHLDSHLT-WDEREUQCSA-N 315.398 4.588 0 40 DJAB CC(C)(C)OC(=O)N[C@H](CSC(F)(F)F)c1ccccc1 95918492 FBAQDTJKERSFOZ-LLVKDONJSA-N 321.364 4.505 0 40 DJAB C[C@H]1CN(c2cc(-c3ccccc3)c3ccccc3n2)C[C@H](C)O1 101513950 UZXIGSNSCQTFTO-HOTGVXAUSA-N 318.420 4.515 0 40 DJAB Cc1ccc(C)c(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c1 222966401 QGTLFHNEAZIONF-KRWDZBQOSA-N 321.464 4.602 0 40 DJAB COc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCCC2)cc1 225541686 WYUYVNRQTTUAIV-UHFFFAOYSA-N 323.436 4.844 0 40 DJAB C[C@@H]1[C@@H](O)C[C@@H]2C[C@H]1[C@H](c1ccc3ccccc3c1)OC2(C)C 257297630 RIELMCKJDDPDFS-WUTPFUBCSA-N 310.437 4.713 0 40 DJAB Cc1ccc2cc(C(=O)N3CCC[C@@H](C4CCC4)CC3)ccc2n1 1583113265 LJISUFOKQDHOCH-QGZVFWFLSA-N 322.452 4.586 0 40 DJAB COc1ccc(-c2csc([C@@H]3CCO[C@@H](C(C)C)C3)n2)cc1 497138 FOQSLYIJGKDUCH-RHSMWYFYSA-N 317.454 4.737 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 514096 JWBYQQDKASQHHS-FPYGCLRLSA-N 310.155 4.784 0 40 DJAB O=C1CCCc2ccccc2N1Cc1c(Cl)cccc1Cl 1386976 CQZWPQHLFAJMMW-UHFFFAOYSA-N 320.219 4.863 0 40 DJAB O=C(Nc1ccccc1Cl)N(C1=NCCC1)c1ccccc1 1509450 ZPQMOYDMVPUYGG-UHFFFAOYSA-N 313.788 4.571 0 40 DJAB CCCOc1ccc(-c2nc(-c3ccc(N)cc3)cs2)cc1 1563998 SUAHZHDVKMLWKM-UHFFFAOYSA-N 310.422 4.848 0 40 DJAB Cc1ccccc1NC(=O)CCCOc1ccc(Cl)cc1C 2080143 PZIXUKPVSGHIET-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB Cc1cccc(C(=O)N(C)C(c2ccccc2)c2ccccc2)c1 7800405 GUXFXDBVKGWXEI-UHFFFAOYSA-N 315.416 4.857 0 40 DJAB CCOc1ccccc1NC(=O)c1ccccc1SC(F)F 8924774 SKUHYPKQSHYVHH-UHFFFAOYSA-N 323.364 4.652 0 40 DJAB CC[C@@H](C)c1ccc(N[C@@H](C(=O)NC2CC2)c2ccccc2)cc1 15471676 SBKODLMHLDMWOE-FOIQADDNSA-N 322.452 4.632 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(C)cc1C 20045240 LJKZJGXGJBCITJ-SFHVURJKSA-N 311.425 4.716 0 40 DJAB Cc1ccc(CSCc2nc(-c3ccsc3)no2)cc1 32908811 HNSMPUXLJQIOHK-UHFFFAOYSA-N 302.424 4.540 0 40 DJAB COC(=O)c1cc(Nc2cc(C)cc(C)c2)c2cccc(C)c2n1 38487133 NFJKHOKNLUUQKS-UHFFFAOYSA-N 320.392 4.690 0 40 DJAB CCSc1ncc(-c2ccc(OC)cc2)n1-c1ccc(C)cc1 44085509 FCVSCFSIOQEMGH-UHFFFAOYSA-N 324.449 4.968 0 40 DJAB CC(C)(C)CC(C)(C)NC(=O)COc1cccc2ccccc12 224257704 HUNAQONQVJUHMI-UHFFFAOYSA-N 313.441 4.550 0 40 DJAB CC[C@@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccccc1C 225757906 POLCPBRVHFDKKD-MRXNPFEDSA-N 320.408 4.711 0 40 DJAB O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(Cl)cc1Cl 254404432 AJTXFFXBPIABIW-DCAQKATOSA-N 313.228 4.551 0 40 DJAB Cc1cccc(C)c1NC(=S)N[C@@H]1C[C@@H](C)CC(C)(C)C1 128650 CMKBFTIUNQSMGP-IUODEOHRSA-N 304.503 4.805 0 40 DJAB Brc1ccsc1-c1csc(-c2ccncc2)n1 1403079 LQGDQFAIJXKUCO-UHFFFAOYSA-N 323.240 4.696 0 40 DJAB Cc1c(NC(=O)c2ccco2)cccc1-c1nc2ccccc2o1 1411751 LYFSEFQGVQUFEZ-UHFFFAOYSA-N 318.332 4.649 0 40 DJAB COc1cc(Cl)c(C)cc1NC(=O)c1cccc(C)c1C 2644361 AIGFGPABMRNWQR-UHFFFAOYSA-N 303.789 4.526 0 40 DJAB CCc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 4727588 VUDWDTSEMKZDAA-UHFFFAOYSA-N 301.389 4.753 0 40 DJAB CCc1cccc(C)c1NC(=O)Cc1coc2cc(C)ccc12 6710500 PARKGZUVHUMARF-UHFFFAOYSA-N 307.393 4.793 0 40 DJAB CC(=O)c1ccc(OCc2csc(-c3cccs3)n2)cc1 6880874 VUGFHKPCROGGHC-UHFFFAOYSA-N 315.419 4.653 0 40 DJAB Clc1ccc(Br)c(-c2nc3ccccc3[nH]2)c1 13285083 RWOLJEYWZCGWCA-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB CC[C@]1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccco3)=NN21 13811180 AYAMGMSPAYITIF-PBHICJAKSA-N 316.788 4.603 0 40 DJAB O=C(Cc1c[nH]c2ccccc12)Oc1ccc(Cl)c(Cl)c1 15013587 GUKPCYRJOBBQGR-UHFFFAOYSA-N 320.175 4.623 0 40 DJAB C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1cccs1 20536128 BOOJOHGCZDNEFZ-VIFPVBQESA-N 314.332 4.650 0 40 DJAB Cc1ccccc1Nc1ncccc1C(=O)Nc1cccc(F)c1 22072205 DNHGSSYVSWXAKH-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB CSc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1 44087196 KCUZGPPKGXEHEM-UHFFFAOYSA-N 300.814 4.915 0 40 DJAB Cc1cc(NC(=O)Nc2cccc(Br)c2)ccc1F 51354371 XSCJKBCGQBFWOO-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB COc1ccc(NC(=O)Nc2cc(Cl)ccc2C)c(C)c1 51355928 MGFTVHZBXGSQEU-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB Cc1[nH]c(=S)ccc1[C@H]1CCCCN1C(=O)OC(C)(C)C 72218409 PUJDAAJZXLUPRB-CYBMUJFWSA-N 308.447 4.515 0 40 DJAB O=C(O)C/C(=C\c1ccc(Cl)s1)c1nc2ccccc2o1 96939806 KHUOTCNLVREHRC-VQHVLOKHSA-N 319.769 4.558 0 40 DJAB Cc1cc(C)c(NC(=O)COc2cccc3c2CCCC3)c(C)c1 223276506 LOKUEQCSFXIAEE-UHFFFAOYSA-N 323.436 4.508 0 40 DJAB CCOc1ccc(C(=O)N[C@H](CC)c2ccccc2C)cc1C 224717369 CCVMJSUOJOERLB-GOSISDBHSA-N 311.425 4.583 0 40 DJAB CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)c2ccccc21 409117620 LOZLBAAXGBCVDX-ZROIWOOFSA-N 318.203 4.901 0 40 DJAB c1csc(-c2nnc(N3CCCCCC3)c3ccccc23)c1 91788 YSMZDMQKLIFTAZ-UHFFFAOYSA-N 309.438 4.739 0 40 DJAB CCC(C)(C)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 1599483 FUKJMXBFLQQRSF-UHFFFAOYSA-N 310.393 4.516 0 40 DJAB Clc1ccc2nc(-c3cccnc3)c(Nc3ccccc3)n2c1 2468926 IRGQNKQZQYKEQZ-UHFFFAOYSA-N 320.783 4.793 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1ccccc1Br 3098608 HGJTWTOZAJDHBF-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)C1CC1 4076713 DBFAQKSXLKEZRN-UHFFFAOYSA-N 319.238 4.527 0 40 DJAB CN(C(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccccc1 5525333 XQQDFHUJYWHNAX-UHFFFAOYSA-N 311.381 4.831 0 40 DJAB CCc1cccc(C)c1NC(=O)CSCc1cccc(C)c1 7652864 QYDACLWWXZBDPZ-UHFFFAOYSA-N 313.466 4.738 0 40 DJAB C[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 14377428 NVZAIOGHUWCQJM-FZMZJTMJSA-N 324.405 4.683 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)c1 14399301 RUHNSXOHJHFODA-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB O=C(NC1CCCCCCCCCCC1)c1ccccc1O 16449322 JWHCZCGHYABHCM-UHFFFAOYSA-N 303.446 4.795 0 40 DJAB Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(C)C)c2)c(C)c1 33048517 APGSCLWHRLGFER-UHFFFAOYSA-N 317.454 4.536 0 40 DJAB O=C(Nc1ccc2ccccc2n1)[C@H]1C[C@@H]1c1ccccc1Cl 65505266 ZWHACGSIRIGRCM-CABCVRRESA-N 322.795 4.630 0 40 DJAB COC(=O)[C@@H](C(C)C)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C 260612887 BVVWVCXBFZVGSV-CRAIPNDOSA-N 317.473 4.593 0 40 DJAB Cn1ncc2c(Nc3ccc(Cl)cc3)c3ccccc3nc21 1620445 XRAAYLBQQQPCRB-UHFFFAOYSA-N 308.772 4.519 0 40 DJAB Cc1cc(C)cc(C(=O)c2ccc(CN3CCCCC3)cc2)c1 2514515 YWTVRIOOHYBSIV-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB O=C(Nc1ccccc1F)c1ccccc1Oc1ccccc1 3311260 FEAUKSUOTRETGX-UHFFFAOYSA-N 307.324 4.870 0 40 DJAB COc1ccc(CCC(=O)Nc2cccc(Cl)c2Cl)cc1 5526976 ODYAQYDTHRDXTK-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB O=C(Nc1ccccc1F)c1ccc(Oc2ccccc2)cc1 6215719 XNMJYWRLQRLIJD-UHFFFAOYSA-N 307.324 4.870 0 40 DJAB CC(C)c1ccc(NC(=S)NCCCc2ccccc2)cc1 7530110 XHGMBDVBQUVJNE-UHFFFAOYSA-N 312.482 4.729 0 40 DJAB CCCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1 7668710 MFWXYEAAFXHACX-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB Cc1ccc(CSCC(=O)Nc2ccccc2Cl)cc1 8286550 PPCUJJCJGKXPJI-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB COc1ccc(-c2nnc(S[C@@H](C)c3ccccc3)o2)cc1 8633473 AEFHNMHSSNHXNG-LBPRGKRZSA-N 312.394 4.599 0 40 DJAB Cc1ccc(CCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 10331476 BVJXGFVRBSELBI-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C)c(Cl)c1 14013463 KJEXDVHDYQXAJI-QGZVFWFLSA-N 317.816 4.753 0 40 DJAB CC(C)Oc1ccc(NC(=S)N[C@H](C)c2ccccc2)cc1 44195165 ZRXWWHGERNVEDB-CQSZACIVSA-N 314.454 4.521 0 40 DJAB Fc1cccc(-c2cc(C(F)(F)F)cnc2OC(F)F)c1 47206624 DRQYXHZVGNZJGT-UHFFFAOYSA-N 307.193 4.508 0 40 DJAB O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)C(F)(F)F 57316785 YLZPWMCGCIZNAZ-UHFFFAOYSA-N 315.678 4.633 0 40 DJAB Cc1cc(NC(=S)Nc2cc(Cl)ccc2C)ccc1F 71326153 UUTMHZJIDCGVNN-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1cc([C@@H](C)N[C@H](CCCO)c2ccccc2)c(C)s1 95423050 YECHCDNQWMDJJP-RDTXWAMCSA-N 303.471 4.529 0 40 DJAB CC(C)(C)c1ccc([C@@H](O)c2ccc(Br)cc2)cc1 95728940 IVOCVKVVORCGKF-MRXNPFEDSA-N 319.242 4.828 0 40 DJAB CCc1nc([C@H](C)N[C@H](C)c2ccc3ccccc3n2)cs1 95967894 KCGSWKWDJQYKFK-OLZOCXBDSA-N 311.454 4.666 0 40 DJAB CSc1ccc(Cl)c(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 102203446 CQWRINMMDNGNIB-MNXVOIDGSA-N 323.889 4.616 0 40 DJAB CCC[C@H](C(=O)O)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223216822 DLRCWTSHAAQTOX-XHDPSFHLSA-N 309.837 4.686 0 40 DJAB O=C(Cc1ccc(-c2ccccc2)cc1)NCC1=CCCCC1 224980306 RLZHSWSLWGHHPS-UHFFFAOYSA-N 305.421 4.513 0 40 DJAB O[C@@H](c1ccc(Cl)cc1)c1ccc2c(c1)Cc1ccccc1-2 226296679 KBHGQTGHJKCIDG-FQEVSTJZSA-N 306.792 4.993 0 40 DJAB CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 341337 JLXKENICFZMSJM-UHFFFAOYSA-N 305.377 4.879 0 40 DJAB COc1ccc2oc(C)c(C(=O)c3ccc(Cl)cc3)c2c1 527870 CKHTZTQQVOYOAG-UHFFFAOYSA-N 300.741 4.634 0 40 DJAB CCCCN(CCCC)C[C@H](O)c1ccc(F)c2ccccc12 1700106 OEYJQIZVCYNDQQ-FQEVSTJZSA-N 317.448 4.915 0 40 DJAB Cc1ccc(C)c(NCC(=O)c2ccc(Cl)c(Cl)c2)c1 3251701 PFCSOFPLXOHSAG-UHFFFAOYSA-N 308.208 4.905 0 40 DJAB O=Cc1cc2ccccc2nc1Sc1nc2ccccc2s1 3335165 NIIWFOLWVQMJNG-UHFFFAOYSA-N 322.414 4.808 0 40 DJAB COC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(c1ccccc1)c1ccccc1 4146926 BOZWAKWZQFHBHI-ZSXPUABSSA-N 320.432 4.654 0 40 DJAB CCCOc1ccc(NC(=O)c2ccccc2)cc1OCCC 5617450 WCEAICPVTZTKHK-UHFFFAOYSA-N 313.397 4.517 0 40 DJAB Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 5619580 OTAQYAQSTHAVTF-SOFGYWHQSA-N 306.192 4.954 0 40 DJAB CCN(CC)c1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1 5867391 YHXBPGHBDZNJFM-UHFFFAOYSA-N 316.832 4.747 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2C)cc1C 21378478 UBFNBPLXQHIBSK-CQSZACIVSA-N 317.816 4.671 0 40 DJAB O=C(O)c1ccccc1[C@@H]1CCc2c(ccc3ccccc23)O1 36149742 DSUSLYCWYNOKDG-IBGZPJMESA-N 304.345 4.604 0 40 DJAB Cc1cccc(-c2nn3c(NC4CCCC4)cc(C)nc3c2C)c1 40216797 XVSXCYBZOJQNFA-UHFFFAOYSA-N 320.440 4.676 0 40 DJAB CCCCNc1ccc([C@H]2CCCN2Cc2ccccc2)cn1 72213648 QBSKGCLHJAMVKO-LJQANCHMSA-N 309.457 4.631 0 40 DJAB Cc1[nH]c(-c2coc(-c3ccccc3)n2)nc1-c1ccccc1 95468278 UDQBAOHXDLPQDY-UHFFFAOYSA-N 301.349 4.707 0 40 DJAB O=C(c1ccc(OC(F)(F)C(F)F)cc1)C1CCCCC1 205099385 JKEOIRWPXINVGH-UHFFFAOYSA-N 304.283 4.686 0 40 DJAB Cc1cc(C)cc(C[C@H](Oc2ccccc2C(C)C)C(=O)O)c1 225037032 LRTXIBGHSOITDG-IBGZPJMESA-N 312.409 4.502 0 40 DJAB O=C(CCc1cccc(Cl)c1)N(Cc1ccsc1)C1CC1 225617481 IMBNKKBWWUJVST-UHFFFAOYSA-N 319.857 4.525 0 40 DJAB COc1cc(C)c(C(=O)Nc2c(F)cccc2F)cc1C(C)C 225660766 QKSHQERWHFVJFM-UHFFFAOYSA-N 319.351 4.658 0 40 DJAB CCOc1ccc(NC(=O)C(C)(C)Cc2ccc(C)cc2)cc1 225942621 BDGAPYWHBNDAKB-UHFFFAOYSA-N 311.425 4.601 0 40 DJAB CCc1cc(Br)cc(C)c1NC(=O)C1CCCCC1 226098252 YEJPFANDFFJKIC-UHFFFAOYSA-N 324.262 4.839 0 40 DJAB Clc1ccc2nc(Sc3cccc4cccnc34)cn2c1 226794562 RIGLYGOWCGHMOR-UHFFFAOYSA-N 311.797 4.687 0 40 DJAB COc1ccc(CCCC(=O)Nc2ccc(Cl)cc2)cc1C 408915721 QUQUBPGUJZWTFY-UHFFFAOYSA-N 317.816 4.618 0 40 DJAB Cc1ccc(NC(=O)Nc2nnc(C3CCCCC3)s2)cc1 550846 YWPBJYJWYPMDQD-UHFFFAOYSA-N 316.430 4.538 0 40 DJAB Cc1ccc(CNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 1006432 VLJFQBGFENNKCK-QGZVFWFLSA-N 309.453 4.613 0 40 DJAB Cc1nnc(-c2ccccc2)nc1Sc1ccccc1Cl 1397790 LDPSNYYINODSSE-UHFFFAOYSA-N 313.813 4.652 0 40 DJAB O[C@@H](c1ccccc1)[C@@H](c1ccc(Cl)cc1)N1CCCCC1 1594043 XJMZJRWEOUFEJY-MOPGFXCFSA-N 315.844 4.601 0 40 DJAB COc1ccc(CNc2ccc3c4c(cccc24)CC3)cc1OC 2360903 DIVKOHIYFDAXSJ-UHFFFAOYSA-N 319.404 4.568 0 40 DJAB C[C@@]1(Cc2ccccc2)Nc2ccccc2[C@H](c2ccccc2)N1 5587207 TZRANINVUNCRQP-FCHUYYIVSA-N 314.432 4.750 0 40 DJAB Cc1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2Cl)cc1 6284390 RHSRNWUHGQVDHJ-RMKNXTFCSA-N 320.219 4.631 0 40 DJAB COc1cc2ccccc2cc1C(=O)NC1CCCCCCC1 22533080 ZJEZZJRWKJJDLS-UHFFFAOYSA-N 311.425 4.691 0 40 DJAB CCc1cccc(CC)c1NC(=O)[C@@H](C)Oc1ccccc1C 30855222 OECBBTCVRJHCQF-OAHLLOKOSA-N 311.425 4.526 0 40 DJAB COc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1 32274151 CSEBUQAWCUJJHA-UHFFFAOYSA-N 300.361 4.701 0 40 DJAB CN(C(=O)/C=C/c1sc2ccccc2c1Cl)C1CCCC1 36396040 INKSMVKMHDRVCD-ZHACJKMWSA-N 319.857 4.969 0 40 DJAB O=C(CC(C1CC1)C1CC1)Nc1ccc(-c2nccs2)cc1 65050268 MSCIPOVBZWDMSL-UHFFFAOYSA-N 312.438 4.575 0 40 DJAB CC1CCN(Cc2ccc3oc(-c4ccccc4F)nc3c2)CC1 216790421 YOKJDPCDOOYEQF-UHFFFAOYSA-N 324.399 4.866 0 40 DJAB Cc1cc2c(cc1C)N([C@@H](C(=O)O)C(C)C)C(C)(C)C[C@@H]2C 223210394 NJMUHVOSRYZCCW-WMLDXEAASA-N 303.446 4.505 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](C)c2ccccc2C)cc1Cl 225083276 MALJLPHRVROOBO-ZDUSSCGKSA-N 317.816 4.538 0 40 DJAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(C)c(C)c2)c1 408774198 BVNGLWDZCVKZQJ-UHFFFAOYSA-N 313.466 4.792 0 40 DJAB CC(C)(C)Cc1nc2ccccc2n1CCOc1ccccc1 5545659 JRGCHGMKCOCLQG-UHFFFAOYSA-N 308.425 4.704 0 40 DJAB Cc1ccccc1-c1nc2ccc(NC(=O)c3ccco3)cc2o1 8190292 KDZILRAEVSICRT-UHFFFAOYSA-N 318.332 4.649 0 40 DJAB O=C(CC1CCCC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 12868534 SFRDLLKGRVASQT-UHFFFAOYSA-N 315.413 4.637 0 40 DJAB Fc1ccc(CCNCc2ccc(-c3ccccc3)cc2)cc1 16493144 VQXWEQXZGVZPRF-UHFFFAOYSA-N 305.396 4.825 0 40 DJAB Cc1cc(C)c(C)c(OCC(=O)Nc2cc(Cl)ccc2C)c1 25216096 LQTVPNWJHJVBLN-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB COC(=O)c1c(O)cccc1/C=C/c1ccc(Cl)c(Cl)c1 35973659 ZMVFIAUXXAAKAD-FNORWQNLSA-N 323.175 4.656 0 40 DJAB COC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 38317285 AWNGKTFHIPLMRB-UHFFFAOYSA-N 324.380 4.588 0 40 DJAB Cc1nc(Cl)cc(Oc2ccc(C3SCCS3)cc2)n1 58179126 KIBUMGZVCYXFDE-UHFFFAOYSA-N 324.858 4.709 0 40 DJAB C[C@@H](c1ccc(F)cc1)[S@@](=O)CCc1ccccc1Cl 83079971 OGRLYZAUHWZPIH-FKIZINRSSA-N 310.821 4.532 0 40 DJAB CCc1ccccc1NC(=O)[C@H](CC)Oc1ccc(C)cc1C 113970000 HSQMFOPOHSCEEZ-SFHVURJKSA-N 311.425 4.662 0 40 DJAB CCCC[C@@H](C(=O)OC)N1c2ccccc2[C@@H](C)CC1(C)C 223226566 FBBBPQFFZOUNCO-YOEHRIQHSA-N 303.446 4.511 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)CCc2ccccc2F)cc1C 223498089 JDFMPFUPWRWHRZ-INIZCTEOSA-N 313.416 4.561 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c1 223565642 ZWDFVUYWLPMZKG-INIZCTEOSA-N 323.436 4.588 0 40 DJAB CCCC[C@H](C(=O)O)N1c2ccc(C)cc2[C@H](C)CC1(C)C 260613206 DORUNDIXZYGZPK-RHSMWYFYSA-N 303.446 4.731 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)C1[C@@H]2CCC=CCC[C@@H]12 51933 YXLCXAKWEZNCML-VXGBXAGGSA-N 310.224 4.924 0 40 DJAB CCCCOc1ccc(NC(=O)c2ccccc2Cl)cc1 1787811 SEFBADYKNZKNDC-UHFFFAOYSA-N 303.789 4.771 0 40 DJAB CC1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 4853959 RIJFWMHKYBIFCM-MRXNPFEDSA-N 312.800 4.620 0 40 DJAB COc1ccc(Nc2cc(Nc3ccc(C)c(C)c3)ncn2)cc1 6793413 MGKMPDQJAOZXMG-UHFFFAOYSA-N 320.396 4.589 0 40 DJAB Cc1cccc(NC(=O)CCC(=O)c2ccc3ccccc3c2)c1 7756325 KKYCAJIYVPGLAT-UHFFFAOYSA-N 317.388 4.750 0 40 DJAB CC[C@H](Oc1cccc(C)c1)C(=O)Nc1cccc2ccccc12 14022247 GYUPLBOAWOWXFS-FQEVSTJZSA-N 319.404 4.944 0 40 DJAB CC(C)(C)N[C@@H]1C=C(C(C)(C)C)Sc2nc3ccccc3n21 22239205 WSMJLIISQBYSAG-HNNXBMFYSA-N 315.486 4.959 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(Cl)cc2)cc1C 22538008 DGGSYFMRPGPOFK-CQSZACIVSA-N 301.817 4.756 0 40 DJAB S=c1oc(-c2ccccc2Cl)nn1CNc1ccccc1 59475372 XDOSTBQWETVRPC-UHFFFAOYSA-N 317.801 4.596 0 40 DJAB CC(C)/C=C/c1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O 87493012 YVWWLJFWZOKLLA-ZZXKWVIFSA-N 310.349 4.886 0 40 DJAB biogenic,in-vitro CC[C@H](C)C(=O)c1ccc(Br)c(C(F)(F)F)c1 169165557 XAEJWTUKIAGIJS-ZETCQYMHSA-N 309.125 4.697 0 40 DJAB CCC[C@](C)(OCC)C(=O)Nc1ccc(OC2CCCC2)cc1 225691870 VXZUBGSKNUQCID-IBGZPJMESA-N 319.445 4.542 0 40 DJAB CC[C@@H](NC(=S)Nc1ccccc1F)c1ccc(C)cc1C 225714468 JGKAIFYYEMYPNF-MRXNPFEDSA-N 316.445 4.880 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3cccc(F)c3)n2)cc1 783333 MISJAIWWLJNCHP-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB Fc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1 1399532 LHUTUFIEQFAVFB-UHFFFAOYSA-N 314.669 4.813 0 40 DJAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2)cc1C 5055337 HILLKXNLRPHLFY-FQEVSTJZSA-N 318.420 4.527 0 40 DJAB CSc1ccccc1COC(=O)Nc1ccc(Cl)cc1 5362253 SOWSKIQFIUKZND-UHFFFAOYSA-N 307.802 4.811 0 40 DJAB O=C1c2ccccc2[C@H](c2c[nH]c3ccccc23)N1c1ccccc1 9892513 JTDRMQYNAOZHOS-OAQYLSRUSA-N 324.383 4.918 0 40 DJAB Cc1c(Cl)cccc1NC(=O)CCc1ccccc1Cl 10457642 VUKYXYLKZQWVJR-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB Cc1ccc(-c2cc(=O)c3cc(-n4cccc4)ccc3o2)cc1 11865374 HUUGEHDXUOXUGQ-UHFFFAOYSA-N 301.345 4.559 0 40 DJAB biogenic CCCOc1ccc(C(=O)Nc2cccc3ccc(C)nc23)cc1 11917572 AHFGECCQIGISFL-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB Cc1cc([C@@H]2CCCCCN2Cc2ccc(Cl)c(F)c2)no1 12185872 AKEXEBVLPXCYGL-KRWDZBQOSA-N 322.811 4.893 0 40 DJAB CCCCC(=O)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 14268854 LLVUQHVUZNOHQT-UHFFFAOYSA-N 308.853 4.705 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NC1CCCCCCC1 22510764 YNBZFDSTCXIGTC-QGZVFWFLSA-N 323.864 4.727 0 40 DJAB Cc1cccc(NC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)c1 23042824 WDQWIJHBRVTCKJ-AWEZNQCLSA-N 318.420 4.853 0 40 DJAB Cc1cc(NC(=O)c2sc3ccccc3c2C)ccc1N(C)C 24645271 XPPXMSISUKNZSB-UHFFFAOYSA-N 324.449 4.836 0 40 DJAB CC[C@@H](C)N(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 32847899 YIKHGHQJHMWYGQ-MRXNPFEDSA-N 320.436 4.538 0 40 DJAB CCCCOc1cccc(-c2nc(-c3ccc(F)cc3)no2)c1 35672134 ZXJIJURDHQIQBK-UHFFFAOYSA-N 312.344 4.722 0 40 DJAB Cc1cc(C)cc(NC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)c1 40097777 CWNZDQASRGECKC-CYBMUJFWSA-N 318.367 4.807 0 40 DJAB Cc1cc(Cl)ccc1-c1ccc(C(=O)NC2CCCCC2)o1 45954220 IDWLPRMORNICSW-UHFFFAOYSA-N 317.816 4.971 0 40 DJAB CC(C)Oc1ccc(NC(=O)CCSc2ccccc2)cc1 61961161 ZAFVSGDARIAPKE-UHFFFAOYSA-N 315.438 4.595 0 40 DJAB CCCCN1CCCC[C@H]1c1ccc(OCc2ccccc2)nc1 72212044 IAIMRUZLPZROGM-FQEVSTJZSA-N 324.468 4.988 0 40 DJAB CCCCN1CCCC[C@H]1c1ccc(N2CCCCC2)nc1C 72219305 NRWDCJDRFTYQBX-IBGZPJMESA-N 315.505 4.707 0 40 DJAB O=C(c1ccccc1)N1CCCC[C@@H]1c1cnc2ccccc2c1 72219601 RUTQUKWCKGUVQR-HXUWFJFHSA-N 316.404 4.602 0 40 DJAB CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 118933676 CEMJHSLXAAITIK-GCOKGBOCSA-N 318.501 4.739 0 40 DJAB C[C@H](CNC(=O)CCc1cccc2ccccc12)c1ccccc1 224939701 GKICZPSFQSWCAV-QGZVFWFLSA-N 317.432 4.692 0 40 DJAB Cc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 225340250 CRRVIOZNVUTYPM-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCCC3)cc1C 225633543 BBOSQHXMGLQHEZ-INIZCTEOSA-N 307.437 4.673 0 40 DJAB Clc1ccc(-c2cncc(Br)c2)cc1Cl 238525989 RVWWRRHGTJUERD-UHFFFAOYSA-N 302.986 4.818 0 40 DJAB C[C@@]1(Cc2ccccc2Cl)CCCN1C(=O)c1ccccc1 1538793535 WRSHTVDZZKCABT-IBGZPJMESA-N 313.828 4.577 0 40 DJAB O=C(Nc1ccccc1)c1ccc(CSc2ccccn2)cc1 386473 UVWXGWFQCQCRDQ-UHFFFAOYSA-N 320.417 4.626 0 40 DJAB CC(C)c1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1 569793 CRUKTQLQRYMLKP-UHFFFAOYSA-N 308.425 4.663 0 40 DJAB CCCOC(Cn1c2ccccc2c2ccccc21)OCCC 1867343 JZGGSLOTJQHLMO-UHFFFAOYSA-N 311.425 4.974 0 40 DJAB CC(=O)c1cccc(NC(=O)c2cc(Cl)sc2Cl)c1 4173473 OGSFVGNKPKTVMB-UHFFFAOYSA-N 314.193 4.510 0 40 DJAB S=C(SC(c1ccccc1)c1ccccc1)N1CCCC1 5772753 HPYMFQIAENYOIY-UHFFFAOYSA-N 313.491 4.890 0 40 DJAB Cc1ccc(Cl)c(OC(=O)c2cnc(Cl)c(Cl)c2)c1 6236637 IGSADCODPCWILD-UHFFFAOYSA-N 316.571 4.569 0 40 DJAB CC(C)c1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1 6652206 HRXDNYWPZRWQPD-KRWDZBQOSA-N 311.450 4.777 0 40 DJAB Cc1ccc(C(=O)O)c2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21 6965714 NNUHMHNKYZXHLH-QMTMVMCOSA-N 323.367 4.659 0 40 DJAB Cc1ccccc1SCC(=O)Nc1cccc(Cl)c1C 8289446 BJHWRSMJBMVGCB-UHFFFAOYSA-N 305.830 4.688 0 40 DJAB COc1ccc(NC(=O)N(C)[C@@H](C)c2cc3ccccc3o2)cc1 12824940 KSRPQZSTKYRNKD-ZDUSSCGKSA-N 324.380 4.666 0 40 DJAB Cc1cccc(CCCNC(=O)c2ccc(C(C)(C)C)cc2)c1 13673733 TYXCKEPJGCBEQR-UHFFFAOYSA-N 309.453 4.655 0 40 DJAB CCc1ccc2oc(-c3ccc(C)c(NC(=O)C(C)C)c3)nc2c1 14257967 QNVNKVGSRFKBNX-UHFFFAOYSA-N 322.408 4.960 0 40 DJAB CCc1ccccc1NC(=O)c1c(C)oc2ccc(OC)cc12 15880454 RSVVJVBOWDBPKR-UHFFFAOYSA-N 309.365 4.565 0 40 DJAB biogenic O=C1NC2=C(CCC/C2=C/c2ccccc2)[C@H](c2ccccc2)N1 32689271 NFRZKWYPMCUOCU-FCUDFIOSSA-N 316.404 4.562 0 40 DJAB Cc1cccc(NC(=O)c2csc(Nc3ccccc3)n2)c1C 35596740 COKBZEZCQSXDPH-UHFFFAOYSA-N 323.421 4.756 0 40 DJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)NC2CCCCCCC2)c1 44899811 DWXZDSYBFMWQRD-QGZVFWFLSA-N 317.473 4.608 0 40 DJAB Cc1c(C2=CCNCC2)c2ccccc2n1Cc1cccc(F)c1 49453604 FTZUQDIFGZEFGR-UHFFFAOYSA-N 320.411 4.514 0 40 DJAB COc1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1Cl 71760617 LMRCVUWQXGAATD-UHFFFAOYSA-N 324.808 4.605 0 40 DJAB CCN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1C 73632214 KSFAZPKTYRAWLR-UHFFFAOYSA-N 307.315 4.681 0 40 DJAB CCc1ccc([C@H](C)NC(=O)Nc2ccc(Cl)cc2)cc1 78429795 NDPOSHGMRGGTCL-LBPRGKRZSA-N 302.805 4.785 0 40 DJAB CC(C)CN(Cc1nc2ccccc2n1C(F)F)CC(C)C 506407285 ULXWOXKRWJBMHF-UHFFFAOYSA-N 309.404 4.545 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 2648335 BPDMMRXSTCLXKJ-LLVKDONJSA-N 324.207 4.708 0 40 DJAB O=C(NCc1ccccc1Cl)c1ccc(F)c2ccccc12 3151091 NORIAENXAIVTNZ-UHFFFAOYSA-N 313.759 4.562 0 40 DJAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 3566652 CTOTUGRVPLQTNM-OAHLLOKOSA-N 323.314 4.502 0 40 DJAB C[C@H]1CCC[C@H](C)N1C(=S)Nc1ccc(Cl)c(Cl)c1 6795677 GAYQIKIIBPUHOO-UWVGGRQHSA-N 317.285 4.953 0 40 DJAB COc1ccccc1NC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C 7609907 STOKBTRBIBUOFL-QGZVFWFLSA-N 317.816 4.727 0 40 DJAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1C 7941034 HNYZVODRPOGXBZ-UHFFFAOYSA-N 315.800 4.558 0 40 DJAB Oc1ccc(CNCc2ccc(-c3ccc(Cl)cc3)o2)cc1 8724459 YLYJDURXBCUASP-UHFFFAOYSA-N 313.784 4.595 0 40 DJAB Cc1cc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)c(C)o1 8941513 FZTIUNFYGQUCDK-UHFFFAOYSA-N 303.361 4.720 0 40 DJAB CC[C@@H]1CCCCN1Cc1c(C)nc2c(Cl)cccc2c1O 9911014 SNXYGJNRKNUFMK-CYBMUJFWSA-N 318.848 4.667 0 40 DJAB Cc1ccc(F)c(NC(=O)c2ccc(-c3ccccc3)nc2C)c1 12929351 XHMVIMMGQHAWFC-UHFFFAOYSA-N 320.367 4.757 0 40 DJAB CC(C)(C)C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 14258073 CXKAQYYYIIROFT-UHFFFAOYSA-N 312.344 4.619 0 40 DJAB O=C(/C=C/c1cccc2cccnc12)OC/C=C/c1ccccc1 14855071 CMJHFVPVMFRMFB-BDXQXIFWSA-N 315.372 4.505 0 40 DJAB Cc1[nH]c2ccc(C(=O)N3CCC[C@@H]3c3ccccc3)cc2c1C 22766285 SQQRREDFAAQKAZ-HXUWFJFHSA-N 318.420 4.762 0 40 DJAB O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc[nH]c1=S 29401178 TUWMFEQJPZCMIE-UHFFFAOYSA-N 321.405 4.740 0 40 DJAB Fc1cccc(Cl)c1C=C(Br)Br 75421020 ZJPCIHNRXBMLST-UHFFFAOYSA-N 314.379 4.567 0 40 DJAB Cc1noc2c1[C@@H](c1cccs1)C1=C(O)CC(C)(C)CC1=N2 102750852 OHVNASXWQRSUEL-OAHLLOKOSA-N 314.410 4.895 0 40 DJAB CCC[C@H]1CCCN([C@H](C)c2nnc(-c3cccs3)o2)CC1 107347872 SXSWLKUQIYJNSH-KGLIPLIRSA-N 319.474 4.761 0 40 DJAB COc1cc(C(=O)C(Cl)(Cl)Cl)c(Cl)cc1Cl 309361232 LJGCCKCMKCMWFZ-UHFFFAOYSA-N 322.402 4.555 0 40 DJAB Cc1cc(C)cc(NC(=O)CSCc2ccccc2Cl)c1 408778700 WVIASERCGAWLEJ-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB CC(C)(C)OC(=O)N1CCC(c2ccc(C3CC3)cc2)CC1 1857793527 GOYNPCCJLBNLJK-UHFFFAOYSA-N 301.430 4.679 0 40 DJAB COc1ccc2cc(-c3ccc(Cl)cc3Cl)c(=O)oc2c1 57994 ZMYYRVFXYRDTBW-UHFFFAOYSA-N 321.159 4.775 0 40 DJAB biogenic CC(=O)N1c2ccc(C)cc2[C@H](Nc2ccc(C)cc2)C[C@@H]1C 315048 RBNWAJIGDRDIOI-HNAYVOBHSA-N 308.425 4.602 0 40 DJAB O=C(NC1CCCCC1)c1cc2cc3ccccc3nc2s1 1399188 QWIXYDYCKCWUSY-UHFFFAOYSA-N 310.422 4.512 0 40 DJAB Cc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 3481532 HLDDCTYBBPEHSE-VQHVLOKHSA-N 306.192 4.954 0 40 DJAB Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 5423579 BBYIUCUWUXUTSY-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C)c1C 8478920 RLTVHWBAGNBAKR-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)N(C)Cc1ccccc1 8748453 FKBGYSYRUFPCJH-QGZVFWFLSA-N 324.468 4.577 0 40 DJAB O=C1C[C@H](c2ccccc2OC2CCCC2)c2sccc2N1 12375452 WTEYTWGNORIWQU-CQSZACIVSA-N 313.422 4.544 0 40 DJAB Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccc3ccccc3c2)c1 13015899 UYXGWDKOKRRHPT-MRXNPFEDSA-N 319.404 4.863 0 40 DJAB Cc1ccc(-c2ccc(OC(=O)/C=C/c3ccco3)cc2)cc1 14077411 JAVYTDJEQONLGP-OUKQBFOZSA-N 304.345 4.874 0 40 DJAB CCCCCCC(=O)Nc1cc(-c2ccc(CO)o2)ccc1C 20136690 DTPCWRZDFMXRJT-UHFFFAOYSA-N 315.413 4.656 0 40 DJAB CC(=O)c1cccc(NCc2c(C)cc(C)c(C(C)=O)c2C)c1 58337867 SKUVFCXLLRZUNH-UHFFFAOYSA-N 309.409 4.629 0 40 DJAB Cc1c(F)cccc1NC(=S)Nc1ccc(F)c(Cl)c1 71326022 IQWALJYXSRFIME-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C13CC4CC(CC(C4)C1)C3)C2 100143270 IIUFMMRLLGJFGU-PWFWNUEWSA-N 316.485 4.961 0 40 DJAB O=C(c1ccccc1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 100495774 AEXJVZXMUPLZTQ-QJRTVWDNSA-N 319.242 4.603 0 40 DJAB C[C@@H](Nc1ncnc2c1oc1ccccc12)[C@@H]1C[C@H]2CC[C@H]1C2 103247321 BNVDLPOLUKPJNF-OSFYFWSMSA-N 307.397 4.613 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)c(Cl)c1 224999366 IXZSWLGBFLXWRQ-UHFFFAOYSA-N 303.789 4.688 0 40 DJAB O=C(Nc1cccc(F)c1)c1ccc(COc2ccccc2)cc1 6152367 HKCXRMXOUPJLES-UHFFFAOYSA-N 321.351 4.657 0 40 DJAB O=C(Nc1cccc(Cl)c1)Nc1cccc2c1CCCC2 8378102 OELROPFGKVTFKH-UHFFFAOYSA-N 300.789 4.863 0 40 DJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(C(C)C)cc1 8558391 LHRSLTWVZBBMTI-KRWDZBQOSA-N 315.388 4.745 0 40 DJAB Fc1ccc(CSc2nnc(-c3cccc(Cl)c3)o2)cc1 12178697 AGVKCCRRAKOPCH-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB CCc1cccc(NC(=O)COc2cc(C(C)C)ccc2C)c1 15316696 FYHUJIUURGVCPY-UHFFFAOYSA-N 311.425 4.698 0 40 DJAB CCc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@H]32)cc1 20059007 NJDLNYNHYLVXMR-HLIPFELVSA-N 319.404 4.774 0 40 DJAB CN(C(=O)/C(=C/c1ccccc1)c1ccccc1)C1CCCC1 20110562 XHKYREYRPHJDGH-CAPFRKAQSA-N 305.421 4.628 0 40 DJAB C[C@@H](c1ccc(F)cc1)N1CCC[C@H](c2nc3ccccc3o2)C1 36389918 PZMKRRTWCFWTMK-HOCLYGCPSA-N 324.399 4.908 0 40 DJAB Cc1csc(N(C(=O)[C@H]2C[C@H]2c2ccco2)c2ccccc2)n1 58202868 VZACLCGCPBLUHB-CABCVRRESA-N 324.405 4.513 0 40 DJAB Cc1ccc(N(Cc2nc(C)c(C)o2)Cc2cccs2)cc1 58325553 UQRFQNSKABDTBD-UHFFFAOYSA-N 312.438 4.868 0 40 DJAB CCCCOc1ccc(-c2csc(Br)n2)cc1 85390141 ACRFEUQLKURKCF-UHFFFAOYSA-N 312.232 4.752 0 40 DJAB Cc1ccc(C2C[C@H]3CC[C@H](C2)N3C(=O)c2cccs2)cc1 100172305 OENDGJNEVQBKKK-IAGOWNOFSA-N 311.450 4.607 0 40 DJAB C[C@@H](c1ccc(Cl)cc1)N(C(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C1CC1 107330894 JNEMNOUYOLRIMC-BWQRHGBYSA-N 317.860 4.828 0 40 DJAB Nc1ccc(Oc2cccc3ccccc23)cc1Br 216780487 YKZVHXOWICKANN-UHFFFAOYSA-N 314.182 4.977 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@H](C)SCc1ccccc1 223411957 TXRBTXHMDNBTLX-JKSUJKDBSA-N 307.503 4.641 0 40 DJAB CCC[C@@](C)(OC)C(=O)Nc1cc(C)c(O[C@@H](C)CC)c(C)c1 225613634 UEBPWMLAVBDOGX-HNAYVOBHSA-N 321.461 4.624 0 40 DJAB O=C(Nc1cccc(COC2CCCCC2)c1)C1CCCC1 502302716 KIUXVSQCBZKGSL-UHFFFAOYSA-N 301.430 4.665 0 40 DJAB C[C@H]1C[C@H](NC(=O)c2ccc(F)c3ccccc23)CC(C)(C)C1 31366 LEJVSUHJFOYJJL-KBPBESRZSA-N 313.416 4.924 0 40 DJAB O=C1CC(c2ccccc2)(c2ccccc2)Oc2ccccc21 1023980 NLLNKPDICRZXIY-UHFFFAOYSA-N 300.357 4.596 0 40 DJAB c1ccc(-c2cc(CNc3nc4ccccc4s3)on2)cc1 1565520 ZNGJJFAFVNFTIZ-UHFFFAOYSA-N 307.378 4.563 0 40 DJAB Cc1cccc(S(=O)(=O)C(c2ccccc2)c2ccccc2)c1 1653044 PLZZZYLHSBGTSM-UHFFFAOYSA-N 322.429 4.558 0 40 DJAB CC(=O)c1cc(Br)ccc1OCc1ccc(C)cc1 3254956 NXUHCRLCHFJINR-UHFFFAOYSA-N 319.198 4.539 0 40 DJAB CC(C)N(Cc1ccccc1)C(=O)/C=C/c1ccccc1Cl 4508094 ITYNMNDNBPCMDT-OUKQBFOZSA-N 313.828 4.790 0 40 DJAB CCCCc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2)cc1 6138499 GNTWJOGKVIHPGM-MRXNPFEDSA-N 311.425 4.744 0 40 DJAB Fc1ccccc1Cn1ccc2cc(Br)ccc21 6816013 FJEMCPNXSYHLJE-UHFFFAOYSA-N 304.162 4.591 0 40 DJAB CC(C)(C)NCc1ccccc1OCc1ccc(Cl)cc1 6882597 IHFBNQWPBFMCDO-UHFFFAOYSA-N 303.833 4.807 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccccc2)on1 11916713 GPAJQPUMWYFGEW-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Cc1ccc(NC(=O)N2CCC(CCc3ccccc3)CC2)cc1 12888877 OMBFMQCVUOGOOV-UHFFFAOYSA-N 322.452 4.872 0 40 DJAB Cc1ccc2c(Cl)c(C(=O)NC3CCCCC3)sc2c1 13952659 GNIYKTDUONSHJH-UHFFFAOYSA-N 307.846 4.926 0 40 DJAB c1ccc(CNCc2cccc(OCc3ccccc3)c2)cc1 16480137 PITGQRKFJHYWAE-UHFFFAOYSA-N 303.405 4.555 0 40 DJAB COc1c(N)cc(-c2nc3cc(C(C)C)ccc3o2)cc1Cl 26509141 LNAMLWCEOFCKCR-UHFFFAOYSA-N 316.788 4.862 0 40 DJAB O=C(Nc1ccc(-c2ccccc2)nc1Cl)c1ccccc1 40816650 XZSXMXFKMUCBBN-UHFFFAOYSA-N 308.768 4.654 0 40 DJAB Cc1cc(C(=O)c2ccc(Br)cc2)ccc1Cl 43210107 RFBFCPWUMLQKCO-UHFFFAOYSA-N 309.590 4.642 0 40 DJAB C[C@H](CC(=O)Nc1ncc(Cl)cc1Cl)CC(C)(C)C 68741318 CMKUAUWVZJEJDU-SECBINFHSA-N 303.233 4.789 0 40 DJAB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)N2C2CCCCC2)cc1 71619321 ABWDYIPGRJQNNT-VXVSGHKGSA-N 319.448 4.936 0 40 DJAB CCc1cccc(NC(=S)N(C)c2cccc(Cl)c2)c1 72332209 BQNPQFFMYCWIPC-UHFFFAOYSA-N 304.846 4.736 0 40 DJAB COc1ccc([C@@H](C)N[C@@H]2COc3ccccc32)c2ccccc12 89517230 IZWASBMZWDKRCL-AUUYWEPGSA-N 319.404 4.633 0 40 DJAB CCCCc1ccc([C@H](O)c2ccccc2Br)cc1 95730032 YPZMVIMKVSWDPI-KRWDZBQOSA-N 319.242 4.873 0 40 DJAB COc1cccc2cc(C(=O)Nc3cccc(Cl)c3C)oc12 97256202 HESNAQUGWRLJKX-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB COc1ccc(CCC(=O)Nc2ccc3ccccc3c2)cc1C 223097799 IFACYWLNXXOSMD-UHFFFAOYSA-N 319.404 4.728 0 40 DJAB Cc1ccc(CCCNC(=S)Nc2ccc(Cl)cc2)cc1 225386719 CGJNGRQINMHLFW-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1ccc(C)cc1C 408585454 DZUAYFCJDIRWKC-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB Cc1ccc2nc(-c3ccc(NC(=O)C4CC4)cc3)sc2c1 38636 MMYLXBRWWBUMRN-UHFFFAOYSA-N 308.406 4.620 0 40 DJAB O=C1c2ccccc2N[C@@H](c2cccc(F)c2)N1c1ccccc1 104479 DTFBWDCLNXVFQN-LJQANCHMSA-N 318.351 4.597 0 40 DJAB Cc1ccc(NC(=O)COc2ccc(C(C)C)c(C)c2)c(C)c1 142319 XDRXKJRZLJUYGY-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB Cc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1 385297 KSNJTNCGAKIASO-UHFFFAOYSA-N 304.271 4.731 0 40 DJAB CCCCCOc1cc2oc(=O)c3c(c2cc1Cl)CCC3 1797576 MNGZHKFWXCZPQU-UHFFFAOYSA-N 306.789 4.504 0 40 DJAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NC1CCCCCCC1 3566911 CNOKJNMFMUQHON-AWEZNQCLSA-N 323.864 4.645 0 40 DJAB COc1ccccc1N[C@H](C)CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C 3999257 NWPFUGLRWBMGIL-KHYOSLBOSA-N 315.457 4.693 0 40 DJAB biogenic O=C1c2ccccc2[C@H](O)N1C1CCCCCCCCCCC1 4675054 WBQWKYAGDZTPPS-IBGZPJMESA-N 315.457 4.807 0 40 DJAB Cc1ccc(-c2nc(NC(=O)c3ccccc3)sc2C)cc1 6215040 USWARXSKAUZHEE-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CCN(Cc1ccccc1)Cc1c(C)nc2ccc(C)cc2c1O 8717594 GOKZCNBDUUJRFX-UHFFFAOYSA-N 320.436 4.579 0 40 DJAB CCOc1cc2c(cc1/C=C/c1nc3ccccc3o1)O[C@H](C)C2 12756261 FNVOHRZCTVWSOX-MMQHEFTJSA-N 321.376 4.720 0 40 DJAB CCOc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 13786508 XSMQTMIRCSNLKE-UHFFFAOYSA-N 306.818 4.548 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cccc2ccccc12 14013193 MLTGEYKLVGYFOL-FQEVSTJZSA-N 319.404 4.944 0 40 DJAB Cc1ccc(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)cc1 20044140 RKCDHPSEQVWACD-INIZCTEOSA-N 309.453 4.712 0 40 DJAB Cc1ccccc1[C@@H](NC(=O)c1ccccc1)c1ccccc1 22530570 JHQMKTWGGHLDSC-FQEVSTJZSA-N 301.389 4.514 0 40 DJAB Cc1nc(C)c(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)s1 32995991 UQBGUNWWYMWVAH-UHFFFAOYSA-N 320.417 4.583 0 40 DJAB CC[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 36562530 BCGFTOLYVUBQNX-HNNXBMFYSA-N 308.208 4.875 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(C)cc2Cl)c(F)c1 71760570 JBIJFXJSUIPZNS-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1nc(SCc2ccccc2)ccc1C(=O)c1ccccc1 72224489 PTNGNDZVYDYVCP-UHFFFAOYSA-N 319.429 4.913 0 40 DJAB Cc1cc(C)c(C(=O)NCc2cccc3ccccc23)cc1C 222899072 ITQHWXIPVFMQIP-UHFFFAOYSA-N 303.405 4.695 0 40 DJAB Fc1ccccc1-c1nnc(SCc2ccccc2Cl)o1 414949 ZRQPGJIWNIXZAO-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB CC(C)(C)c1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1 5383814 BUZFTKXUBQBECZ-DTQAZKPQSA-N 321.464 4.746 0 40 DJAB Cc1cc(C)c(NC(=O)[C@H](C)Oc2cc(C)ccc2C)c(C)c1 13710587 AIMSDLJFEMEJOH-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB C[C@H](CC[C@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C)CC(=O)O 31157793 FVXAJZRADGVLQM-VCNAKFCDSA-N 322.489 4.649 0 40 DJAB biogenic,in-vitro CCCCN(C(=O)c1ccc2ccccc2n1)c1ccccc1 32994320 LNLKZIPMGLCZGZ-UHFFFAOYSA-N 304.393 4.682 0 40 DJAB CC(C)c1ccccc1OCCSc1nc2ccccc2[nH]1 39745033 TUDGRYFSVSDTFG-UHFFFAOYSA-N 312.438 4.857 0 40 DJAB Cc1c(N)cc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1N 57351257 AYVAVAYAGGVWSI-UHFFFAOYSA-N 315.376 4.635 0 40 DJAB Cc1cc2ncn(-c3ccc(Br)cc3F)c2cc1C 95915733 BFPYLLGLVOPBIU-UHFFFAOYSA-N 319.177 4.544 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)SCc1ccccc1)C2 103195378 XJSDMPCGVUAEBA-MPGHIAIKSA-N 303.471 4.844 0 40 DJAB CC[C@@H](NC(=O)Cc1ccccc1Cl)c1ccc(C)cc1C 225441007 CPTASZFDQQJQNP-GOSISDBHSA-N 315.844 4.767 0 40 DJAB CC[C@H](C(=O)c1ccc(Cl)cc1C(=O)OC)c1ccccc1 575361705 HYEFJHOCNXRJFF-AWEZNQCLSA-N 316.784 4.503 0 40 DJAB COc1ccc(OC)c(-c2[nH]c3ccccc3c2C(F)F)c1 575628925 GLQZOCRFOFDJCB-UHFFFAOYSA-N 303.308 4.790 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)c(C)c1 364965 HTUUJLARSMDXTQ-QGZVFWFLSA-N 311.425 4.635 0 40 DJAB Cc1cc(C)cc(C(=O)Nc2ccc(Br)cc2C)c1 505715 CSCLQIMIYRSZPN-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Fc1ccccc1-c1nc(NC2CCCC2)c2ccccc2n1 520435 AFMHHHMLWNYSDD-UHFFFAOYSA-N 307.372 4.790 0 40 DJAB CC(=O)c1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1 1006394 DDNKWVVDWNXBIH-HNNXBMFYSA-N 323.436 4.830 0 40 DJAB O=C(COc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 4749100 OYQAYWCXQWVGRR-UHFFFAOYSA-N 317.344 4.604 0 40 DJAB CN(C(=O)c1ccccc1F)C(c1ccccc1)c1ccccc1 6935685 UVOFQDLVOMTWAF-UHFFFAOYSA-N 319.379 4.687 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1cccc(C)c1C 15366691 JNCODHCUHBONGK-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB Oc1ccc(-c2nc3ccccn3c2NC2CCCCCC2)cc1 15414457 IWIUHGRSYPOBIP-UHFFFAOYSA-N 321.424 4.842 0 40 DJAB COc1cc(C)c(/C=C\C(C)=C/c2cc(C)cc(=O)o2)c(C)c1C 17140122 FBCSXTZRTQBZQM-VBKTUFRMSA-N 324.420 4.999 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)cc2)cc1C 22538012 DGGSYFMRPGPOFK-AWEZNQCLSA-N 301.817 4.756 0 40 DJAB COc1ccc(Cl)cc1C(=O)N[C@@H](c1cccs1)C(C)C 26802916 HVBWITATNYEPMW-OAHLLOKOSA-N 323.845 4.537 0 40 DJAB Cc1cccc(Cl)c1NC(=S)Nc1cccc(F)c1C 71760542 PETCXEKTXSFLGB-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Fc1ccc(-c2n[nH]cc2/C=C/c2nc3ccccc3s2)cc1 89874968 IKBHDIPOGNMIFZ-JXMROGBWSA-N 321.380 4.996 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CCN2C(=S)Nc2ccccc2)C1 113559964 AOLGVNWZKZYUSS-MAUKXSAKSA-N 302.487 4.674 0 40 DJAB O=C(c1ccccc1F)N1c2ccccc2CCc2ccccc21 173800 CQAHUGWTXLAVGB-UHFFFAOYSA-N 317.363 4.903 0 40 DJAB COc1ccc2c3c(ccc2c1)[C@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC3 1068534 JCRFIZBVXKZZHN-HKBOAZHASA-N 324.420 4.610 0 40 DJAB c1ccc(-c2csc(N3CCOCC3)c2-c2ccccc2)cc1 3206777 SOYCNYYCJOQVNP-UHFFFAOYSA-N 321.445 4.919 0 40 DJAB C[C@H]1CCCC[C@H]1NC(=O)CSc1ccc2ccccc2c1 3382433 FKCMMDMNILWOGH-KBXCAEBGSA-N 313.466 4.627 0 40 DJAB C[C@]12CC=CC[C@@H]1CC[C@H]1[C@@H]3CCC4(OCCO4)[C@@]3(C)CC[C@H]12 4025806 LPIHDSBQLYQECR-MUJBESKKSA-N 316.485 4.938 0 40 DJAB biogenic O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F 6270878 OUITXTLYKWHCJG-UHFFFAOYSA-N 322.311 4.567 0 40 DJAB CCC(=O)c1cn(CCCOc2ccccc2)c2ccccc12 6308292 DJBLPZIZDFGWPT-UHFFFAOYSA-N 307.393 4.703 0 40 DJAB Cc1cccc2c1N[C@H](c1ccccc1C(=O)O)[C@@H]1CC=C[C@H]21 6968692 UYIQAXSHTDISJI-MUKKUYKPSA-N 305.377 4.520 0 40 DJAB CC[C@H](C)NCc1ccc(OCc2ccc(Cl)cc2)cc1 8326746 FYENNIPVOMHVOF-AWEZNQCLSA-N 303.833 4.807 0 40 DJAB Cc1cccc(CC(=O)Nc2ccccc2Oc2ccccc2)c1 8382873 GLJWRTNMMNFAGE-UHFFFAOYSA-N 317.388 4.969 0 40 DJAB CCCOc1ccccc1C(=O)Nc1cccc2ccc(C)nc12 11917574 GWXHCYCIRBBJMN-UHFFFAOYSA-N 320.392 4.584 0 40 DJAB Cc1ccccc1[C@@H](C)NC(=S)Nc1ccc(F)c(Cl)c1 16241016 CGEAEOJFEGIWFZ-LLVKDONJSA-N 322.836 4.835 0 40 DJAB O[C@@H](Cc1ccc2ccccc2n1)c1c(Cl)cccc1Cl 36381223 DXPDBSXRWQXPBV-INIZCTEOSA-N 318.203 4.818 0 40 DJAB Cc1cc(N)c2nc(Nc3nc4cc(C)c(C)cc4o3)sc2c1 57352556 OGWZAAGMPAXZFC-UHFFFAOYSA-N 324.409 4.689 0 40 DJAB Cc1cc(Cl)ncc1[C@@H]1CCCCN1C(=O)OC(C)(C)C 72217868 MBPSKOSGAHPILD-ZDUSSCGKSA-N 310.825 4.506 0 40 DJAB CC(C)[C@@]12CC[C@](C)(O1)[C@H](OC(=O)Nc1cccc(Cl)c1)C2 100940984 PZTRIVAGADMFMO-PVAVHDDUSA-N 323.820 4.625 0 40 DJAB C[C@@H]1CN(c2cc(-c3ccccc3)c3ccccc3n2)C[C@@H](C)O1 101513953 UZXIGSNSCQTFTO-HZPDHXFCSA-N 318.420 4.515 0 40 DJAB CSc1ccc(Cl)c(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1 102203455 CQWRINMMDNGNIB-ZJQBRPOHSA-N 323.889 4.616 0 40 DJAB CCCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1OC 106993494 JOQDYPCJLYILKV-UHFFFAOYSA-N 323.795 4.889 0 40 DJAB CCCc1cc(=O)oc2cc(OCc3ccc(C)cc3)ccc12 44974 RIKUSZGXBHNYOU-UHFFFAOYSA-N 308.377 4.633 0 40 DJAB biogenic CCOc1ccc2nc(C)cc(Nc3cccc(OC)c3)c2c1 71854 FZJAUHAAGDLTTF-UHFFFAOYSA-N 308.381 4.694 0 40 DJAB CC(C)COc1ccc(C(=O)Nc2ccccc2Cl)cc1 2623176 LSKISUGMYBDLOO-UHFFFAOYSA-N 303.789 4.627 0 40 DJAB Cc1oc(COc2ccc3oc4ccccc4c3c2)cc1C(=O)O 3165857 QSEDGTGJOXCNTD-UHFFFAOYSA-N 322.316 4.765 0 40 DJAB c1csc(-c2nc(N3CCCCCC3)c3ccccc3n2)c1 3360098 HECGXVNJKGCGPM-UHFFFAOYSA-N 309.438 4.739 0 40 DJAB CC1=Nc2ccccc2N=C2C[C@H](c3cccs3)CC(=O)[C@H]12 4776129 GOFJIMDXVAIXRA-KPZWWZAWSA-N 308.406 4.690 0 40 DJAB CC(C)Cc1nc2cnccn2c1NC(C)(C)CC(C)(C)C 4904342 DGLWWCXBLSMHKJ-UHFFFAOYSA-N 302.466 4.555 0 40 DJAB CCN(CC)C/C=C\[C@@H](C)Nc1ccnc2cc(Cl)ccc12 5179619 RGILJHRZERHZFJ-LMVHVUTASA-N 317.864 4.587 0 40 DJAB CC(C)(C)c1ccc(CN2C(=O)CSc3ccccc32)cc1 5383873 CXICTGSZXAFAGX-UHFFFAOYSA-N 311.450 4.623 0 40 DJAB CCCCOc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 5861943 OESSWSRSCORXEZ-UHFFFAOYSA-N 321.779 4.910 0 40 DJAB CC(C)C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 6906608 AIFLMISNCASCNZ-UHFFFAOYSA-N 312.394 4.683 0 40 DJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(Cl)cc1C 8558420 NWDLIFUWCISJRI-OAHLLOKOSA-N 321.779 4.584 0 40 DJAB CC(C)CC[C@H](C)NC(=O)c1ccc(C2SCCS2)cc1 9337509 YEJVXOXBOIVCGX-ZDUSSCGKSA-N 323.527 4.720 0 40 DJAB CN(C)[C@@H](CCOc1ccc2ccccc2c1)c1ccccc1 11678765 CWLFFSMYYURBLY-NRFANRHFSA-N 305.421 4.912 0 40 DJAB in-man O=C(O)c1c(OCc2ccccc2Cl)ccc2ccccc12 11893015 RKCDMUBCDNTBLE-UHFFFAOYSA-N 312.752 4.770 0 40 DJAB CC[C@H](C)[C@H](C(=O)Nc1cc(F)ccc1F)c1ccccc1 13007144 ZBFICRVIOYLUIW-SJCJKPOMSA-N 303.352 4.733 0 40 DJAB CCCCc1ccc(NC(=O)c2ccc(OCC)c(C)c2)cc1 13582414 FWMUTUCOKWJGGM-UHFFFAOYSA-N 311.425 4.989 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1 20112175 VLRMYMOKTGMSCZ-HNNXBMFYSA-N 323.820 4.989 0 40 DJAB CCCn1nc(C)cc1NC(=O)c1ccc(-c2ccccc2)cc1 32609924 PGIZHFWGJNWJKF-UHFFFAOYSA-N 319.408 4.521 0 40 DJAB Cc1oc(-c2ccccc2)nc1COc1ccc2ncccc2c1 65205969 QQJAHOBQANXZCF-UHFFFAOYSA-N 316.360 4.777 0 40 DJAB Clc1ccc2[nH]c(-c3cccc(Br)c3)nc2c1 70238366 NFSGFPCXDHZFDP-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB CC(C)n1cc([C@@H](C)N[C@H](C)c2nc(C(C)(C)C)cs2)cn1 95422098 AMZFBLPMXUHSID-CHWSQXEVSA-N 320.506 4.630 0 40 DJAB c1ccc([C@H](NC[C@H]2C[C@H]2c2ccccc2)c2ccncc2)cc1 95981658 IKMIORSJIUAYGD-FSSWDIPSSA-N 314.432 4.564 0 40 DJAB O=C(NCc1ccc2ccccc2c1)c1cc2ccccc2o1 222803931 NZQBQTVYDAJBHW-UHFFFAOYSA-N 301.345 4.516 0 40 DJAB Cc1ccc(C(C)C)c(OCC(=O)NC(C)(C)CC(C)(C)C)c1 225106424 RCBLDBVBKIFHNI-UHFFFAOYSA-N 319.489 4.828 0 40 DJAB CC[C@H](C)n1c(-c2ccc(C)cc2)nc2nc3ccccc3nc21 538035 NDWBNZUJTGOTOJ-AWEZNQCLSA-N 316.408 4.926 0 40 DJAB CCc1ccc2oc(-c3cc(Cl)c(N)c(Cl)c3)nc2c1 569841 JCDJERXEZBFFMG-UHFFFAOYSA-N 307.180 4.946 0 40 DJAB CCCOc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1 1833749 NRRHFCIUBUJLNZ-HXUWFJFHSA-N 310.441 4.598 0 40 DJAB biogenic Cc1ccc(S(=O)(=O)c2ccccc2Nc2ccccc2)cc1 3163721 NSIRXXNIPHHKEG-UHFFFAOYSA-N 323.417 4.571 0 40 DJAB CC[C@@H]1CCc2sc(C(=O)NC3CCCCCC3)cc2C1 3330051 CARBUQKFRFDEFK-CYBMUJFWSA-N 305.487 4.716 0 40 DJAB Cc1ccsc1C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 3333453 WYBJPDBWYUCJNQ-VIFPVBQESA-N 314.237 4.854 0 40 DJAB C[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1 3366024 FNWITGMJMRPZSR-CYBMUJFWSA-N 321.342 4.515 0 40 DJAB Cc1ccc(C)c(NC(=O)c2ccc(COc3ccccc3)o2)c1 5013689 XRJWRUWZVMQZLZ-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB CC(=O)Nc1ccc(-c2nc(-c3ccsc3)sc2C)cc1 8102794 ZDMCCNXWYJTLCT-UHFFFAOYSA-N 314.435 4.805 0 40 DJAB CC[C@H](C(=O)OCc1ncc(-c2ccccc2)o1)c1ccccc1 8345503 NJPKUQYOLKERBQ-KRWDZBQOSA-N 321.376 4.579 0 40 DJAB C(=C/c1ccc2ccccc2n1)\c1cnn(Cc2ccccc2)c1 8747636 SCNDPOVNQLARFZ-ZRDIBKRKSA-N 311.388 4.650 0 40 DJAB Cc1n[nH]c(C)c1CCCCOc1cc(Cl)ccc1Cl 8752953 NDYDIDAMSKJPIM-UHFFFAOYSA-N 313.228 4.735 0 40 DJAB Cc1cccc(NC(=O)/C=C/c2ccc3ccccc3n2)c1C 12608637 BFNXZGSKPLKEQB-OUKQBFOZSA-N 302.377 4.504 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C)cc2C)c(C)c1 13931391 KFPMTQUDTYDMMO-INIZCTEOSA-N 312.482 4.968 0 40 DJAB O=C(c1ccc(Cl)nc1)N(Cc1ccccc1)c1ccccc1 20502972 MNWCQMFEUBBNHH-UHFFFAOYSA-N 322.795 4.582 0 40 DJAB O=C(O)c1cn(Cc2c(Cl)cccc2Cl)c2ccccc12 20595630 MACMOUVJWLNJIU-UHFFFAOYSA-N 320.175 4.695 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)C2(c3ccccc3)CCCC2)c1 224703796 YPAVRYAHPUGLCM-GOSISDBHSA-N 321.464 4.993 0 40 DJAB Cn1c(SCc2ccccc2Cl)nnc1C1CCCCC1 422343 HHGYNSJTDZVBKE-UHFFFAOYSA-N 321.877 4.809 0 40 DJAB O=C(NCCC1CCCC1)C(c1ccccc1)c1ccccc1 1031082 IXKSTVLRNZGOTQ-UHFFFAOYSA-N 307.437 4.515 0 40 DJAB O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H]1c1cccs1 2150302 TYCOSENLZSUWDX-CYBMUJFWSA-N 306.818 4.771 0 40 DJAB CC(C)Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)cc1 2383630 VREFZLVBMVNKQN-CLVCIHKQSA-N 307.437 4.776 0 40 DJAB Cc1cc(C)cc(C(=O)c2ccccc2CN2CCCCC2)c1 2515513 SWEYWFHWJRZZHS-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB Cc1cccc(C)c1CCC(=O)c1ccc(Br)cc1 2517591 ZUQKXOQYKGRVMF-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB O=C(O)CCCCCCC(=O)c1ccc(Cl)c(Cl)c1 2579865 GNGXPANKSDKWSW-UHFFFAOYSA-N 303.185 4.601 0 40 DJAB Cc1ccc(NC(=O)c2cc(C)ccc2C)c(Br)c1 2652442 IHQXWAMXTAALHC-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB CSc1cccc(C(=O)Nc2ccc3sc(C)nc3c2)c1 4517485 LUICGOHWUKSLCB-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB O=C(C[C@@H](c1ccccc1)[C@@H]1C(=O)C12CCCC2)c1ccccc1 5030146 HWFIOGSMSFHEIV-AZUAARDMSA-N 318.416 4.803 0 40 DJAB CCCOC(=O)c1ccc(Nc2cc(C)c3ccccc3n2)cc1 5583549 PLPWOBQLFQRHPA-UHFFFAOYSA-N 320.392 4.854 0 40 DJAB O=C(NCCc1ccc2oc3ccccc3c2c1)C1CCCCC1 6668493 OAPHRKOZIUYLTG-UHFFFAOYSA-N 321.420 4.825 0 40 DJAB CCCOc1ccc(CNc2ccc(F)cc2)cc1OCC 6942483 PFIYTIQZYJIVSX-UHFFFAOYSA-N 303.377 4.625 0 40 DJAB CSc1ccc2nc(NC(=O)C3CCCCC3)sc2c1 10187257 SPKCTUQSIKZZBQ-UHFFFAOYSA-N 306.456 4.537 0 40 DJAB CCc1ccc(NC(=S)N[C@@H](C)c2cc(C)ccc2C)cc1 13931192 BQZZLTXMQFCWKM-HNNXBMFYSA-N 312.482 4.913 0 40 DJAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(Oc3ccccc3)cc2)C1 14232388 PCUVVDPJOBYXRL-HZPDHXFCSA-N 309.409 4.597 0 40 DJAB O=C(CCCOc1ccccc1)Nc1c(Cl)cccc1Cl 18190710 DPFKRFHJHOMKSZ-UHFFFAOYSA-N 324.207 4.791 0 40 DJAB CCCCCNc1cc(CCC)nc2c(-c3ccccc3)cnn12 23114900 BULHQJHHVGIMAP-UHFFFAOYSA-N 322.456 4.951 0 40 DJAB C[C@@H](S[C@H](C)c1ccccc1)C(=O)Nc1ccccc1F 32907802 CFKTYKVQKLUAMK-CHWSQXEVSA-N 303.402 4.647 0 40 DJAB C[C@H]1c2cc(Cl)ccc2O[C@@H]2c3ccc(Cl)cc3C(=O)N12 35324779 ZCXLIHVLCDZOOI-ZKANADHPSA-N 320.175 4.601 0 40 DJAB CC[C@@H](C(=O)c1ccc(Br)s1)c1ccccc1 40235948 ADNBNMPHAYACCG-LLVKDONJSA-N 309.228 4.887 0 40 DJAB COC(=O)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 44199895 PBUJFVIPRXYHFQ-UHFFFAOYSA-N 305.544 4.693 0 40 DJAB C[C@H](Sc1ncnc2ccsc12)c1cc(F)ccc1F 48705781 FADMJQMXNRQVPG-QMMMGPOBSA-N 308.378 4.823 0 40 DJAB Cc1cc(C)c(NC(=S)Nc2ccc(F)cc2C)c(C)c1 71761125 VOUYINLYYTVSKV-UHFFFAOYSA-N 302.418 4.868 0 40 DJAB Cc1ccsc1[C@H](C)N[C@@H](c1ccccc1)c1ccccn1 89702004 GOHNSRLAWFUMIQ-YJBOKZPZSA-N 308.450 4.892 0 40 DJAB COc1ccc(CC(=O)c2ccc(Oc3ccccc3)cc2)cc1 95917342 BXKQFKQXUZAJER-UHFFFAOYSA-N 318.372 4.913 0 40 DJAB Cc1cccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c1 224558280 YQVIYCKXKHYUPF-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CC(C)Oc1cccc(NC(=S)N[C@@H](C)c2ccccc2)c1 225281364 HKUGFSBWRYNMAI-AWEZNQCLSA-N 314.454 4.521 0 40 DJAB CCOc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 148033 FQOSFUMLKLNNDG-UHFFFAOYSA-N 300.741 4.512 0 40 DJAB O=C(CSc1c[nH]c2ccccc12)Nc1cccc(Cl)c1 4108461 NXEDHNXUWDAVBI-UHFFFAOYSA-N 316.813 4.552 0 40 DJAB COc1cccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1 4150570 RVPQHMKNMNQYQG-UHFFFAOYSA-N 315.372 4.519 0 40 DJAB CCc1cccc(C)c1NC(=O)CSCc1ccc(C)cc1 5560206 VHNFQNRJBPBEFY-UHFFFAOYSA-N 313.466 4.738 0 40 DJAB CC[C@H](C)c1ccccc1NS(=O)(=O)c1ccccc1Cl 6415788 HQEBTZHHWVGIEW-LBPRGKRZSA-N 323.845 4.654 0 40 DJAB CSc1ccccc1NC(=O)COc1ccc2ccccc2c1 6652330 ANNSNRCJUUGUPA-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB C[C@@H]1Cc2cc(CNc3ccc(Cl)cc3Cl)ccc2O1 10299664 WZSDGWQSSHJFDE-SNVBAGLBSA-N 308.208 4.929 0 40 DJAB Cc1ccc2c(C)c(-c3c/c(=N\N)c4ccc(C)cc4o3)oc2c1 12655940 XYVIWAQGWFPBII-CJLVFECKSA-N 318.376 4.546 0 40 DJAB biogenic CCc1ccccc1O[C@@H](C)C(=O)Nc1c(C)cccc1CC 20043530 OZYICTNYPKONER-HNNXBMFYSA-N 311.425 4.526 0 40 DJAB Cc1ccsc1C(=O)N[C@@H](c1ccccc1)c1cccs1 25602368 DVORWHZDEMAAPA-HNNXBMFYSA-N 313.447 4.637 0 40 DJAB CCCCN(CCCC)C(=O)c1csc(Br)c1 35222549 WEDZNNSFXFQGMF-UHFFFAOYSA-N 318.280 4.553 0 40 DJAB Cc1nc(NC(=O)C2CCCCC2)sc1-c1ccccc1 48262678 MZTJGIZVQNUREK-UHFFFAOYSA-N 300.427 4.637 0 40 DJAB Cc1ccc(F)cc1NC(=S)Nc1cc(Cl)ccc1F 71761621 QTXUQZFAIHQIHS-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CC(C)c1cccc([C@@H](O)c2ccc(Br)cc2)c1 95730333 LNPZORSKKSNFIY-INIZCTEOSA-N 305.215 4.654 0 40 DJAB COc1cccc(NC(=O)Nc2cc(Cl)ccc2Cl)c1 96234733 MPTMVCSDIZHSQT-UHFFFAOYSA-N 311.168 4.646 0 40 DJAB CCCOc1ccc(CNc2ccc(OC)cc2)cc1Cl 106964977 UBUZGHDIHOCNAN-UHFFFAOYSA-N 305.805 4.750 0 40 DJAB COc1ccc(NCc2ccccc2OCc2ccccc2)cc1 107040642 AFXBSZSKWDUIEQ-UHFFFAOYSA-N 319.404 4.886 0 40 DJAB C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@H](OC=O)CC[C@]3(C)[C@H]1CC2 118926830 UCUDKTSGKVWOST-HLXURNFRSA-N 302.458 4.881 0 40 DJAB CC[C@H](NC(=O)c1ccc(C)cc1C)c1ccc(OC)c(C)c1 224624686 PYFWXAVDIYPDEL-SFHVURJKSA-N 311.425 4.502 0 40 DJAB C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C)CC(=O)CC[C@]34C)[C@H]1CCC2=O 245238844 BOLVXTPWFMQDIH-SEVYPCERSA-N 302.458 4.557 0 40 DJAB CC/C=C/C[C@H](O)/C=C/C=C/C/C=C\C/C=C/CCCC(=O)O 256080151 WLKCSMCLEKGITB-ZXJUKACESA-N 318.457 4.964 0 40 DJAB Cc1ccc(Oc2cc(F)ccc2OC[C@@H](N)CC(C)C)cc1 585263984 TVBITCCRHYXXSM-INIZCTEOSA-N 317.404 4.679 0 40 DJAB O=C1c2ccccc2N[C@@H](c2ccccc2)N1c1ccc(F)cc1 313397 LHQQJZQFEXNWHF-LJQANCHMSA-N 318.351 4.597 0 40 DJAB O=C(NC1C2CC3CC(C2)CC1C3)c1cccc(Cl)c1Cl 568776 OWHPHWZUDSNCMQ-UHFFFAOYSA-N 324.251 4.548 0 40 DJAB COc1cnc(-c2ccccc2)nc1Oc1cccc(Cl)c1 1406858 AOZFHDLBTYHZBW-UHFFFAOYSA-N 312.756 4.598 0 40 DJAB CCCC/C(=C(/C(=O)O)c1ccccc1)c1ccccc1C(=O)O 1736754 ZKDDTNQBWNROLU-VLGSPTGOSA-N 324.376 4.570 0 40 DJAB Cc1ccccc1-c1cn(-c2ccc(Cl)cc2)c(S)n1 1786918 VAPLNWKKYYBMHF-UHFFFAOYSA-N 300.814 4.790 0 40 DJAB CCCCc1nc2sc3c(Cl)ncnc3c2c2c1CCC2 2234305 QHBQKRCQMBJPHY-UHFFFAOYSA-N 317.845 4.724 0 40 DJAB c1ccc(OCCCCSCc2nc3ccccc3[nH]2)cc1 2699517 DDENZSGKFHOUCQ-UHFFFAOYSA-N 312.438 4.655 0 40 DJAB Cc1cc(C)cc(NC(=O)c2cc(Cl)sc2Cl)c1 4173484 XTRDCTBWBMXGNG-UHFFFAOYSA-N 300.210 4.924 0 40 DJAB c1ccc(-c2ccc(-c3nc4n(n3)Cc3ccccc3-4)cc2)cc1 6116750 CFLBLPUGAAOSLY-UHFFFAOYSA-N 309.372 4.641 0 40 DJAB COc1ccccc1OC(=O)Cc1ccc(-c2ccccc2)cc1 7668409 IFHARRZNBHZMTB-UHFFFAOYSA-N 318.372 4.510 0 40 DJAB CCc1ccc(CCC(=O)Nc2ccc(F)c(Cl)c2)cc1 10357514 MKGZICAPLLIQAS-UHFFFAOYSA-N 305.780 4.613 0 40 DJAB C[C@H](NC(=O)[C@@H]1CCCc2ccccc21)c1ccc(Cl)cc1 12903852 GZMRKUDSKLHDHG-SCLBCKFNSA-N 313.828 4.637 0 40 DJAB Cc1ccc(Cl)cc1NC(=S)NCCCc1ccccc1 13817372 AREHEFUXFTWVAF-UHFFFAOYSA-N 318.873 4.568 0 40 DJAB O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1ccccc1F 25929353 ITIDSBZTLWCDKX-UHFFFAOYSA-N 322.339 4.610 0 40 DJAB COc1ccc(Cl)cc1C(=O)c1ccc(Cl)c(Cl)c1 37377468 VNBBFJJLBJHIQO-UHFFFAOYSA-N 315.583 4.886 0 40 DJAB O=C(CN(Cc1ccccc1)Cc1ccccc1)c1ccccc1 90624259 CVWYQQGHIHMOCF-UHFFFAOYSA-N 315.416 4.572 0 40 DJAB COc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1Cl 95916304 QXJDLCJVSQNFTE-UHFFFAOYSA-N 315.583 4.886 0 40 DJAB CCCCOc1ccc(OC(=O)[C@H]2CC[C@H](CC)CC2)cc1 100003740 INSHVYHEMJBBET-IYBDPMFKSA-N 304.430 4.987 0 40 DJAB Cc1cccc(CNC(=S)Nc2ccc(C(F)(F)F)cc2)c1 225427046 KRZBFRGKKNAGTE-UHFFFAOYSA-N 324.371 4.500 0 40 DJAB CC[C@H](NC(=S)Nc1c(F)cccc1F)c1ccccc1C 225757875 XLYGZZLVMPWNBV-HNNXBMFYSA-N 320.408 4.711 0 40 DJAB CCOc1ccc(NC(=O)C(C)(C)Sc2ccccc2)cc1 225960039 UVTRRIUABXCLQX-UHFFFAOYSA-N 315.438 4.595 0 40 DJAB O=C1S/C(=C/c2ccccc2)C(=O)N1c1cccc(Cl)c1 1505528 CSNNYIQYFXNFJJ-NTEUORMPSA-N 315.781 4.581 0 40 DJAB Cc1ccc(C)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 2653082 XXFZRGPUEQHSNL-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB Cc1cccc(CSCC(=O)Nc2cccc(Cl)c2)c1 5560026 KHSCTGFGNONESY-UHFFFAOYSA-N 305.830 4.520 0 40 DJAB CCc1cccc(C)c1NC(=O)CCc1c[nH]c2ccccc12 6619896 BNRGLDAXSCOPDK-UHFFFAOYSA-N 306.409 4.610 0 40 DJAB Cc1cccc(O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)c1 6860544 SRFPNVXCGAMPDF-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1ccc(SCC(=O)Nc2ccc3ccccc3c2)cc1 11400451 SGDQFEAMZKPRNJ-UHFFFAOYSA-N 307.418 4.879 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2Cl)cc1)c1ccco1 18238653 LXFOQWRIGWNNED-UHFFFAOYSA-N 313.740 4.978 0 40 DJAB CCC(=O)c1ccc(OCc2ccccc2Br)cc1 19806310 IKSOTGOLLJCOBB-UHFFFAOYSA-N 319.198 4.621 0 40 DJAB CC[C@H](NC(=O)[C@H](C)Sc1ccccc1)c1ccc(C)cc1 24589494 IFIQEHQOUODSIW-YJBOKZPZSA-N 313.466 4.743 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1cc(C)cc(C)c1 44945822 OEVJLLMTENMMKD-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB COc1ccc(C)cc1CNc1ccccc1N1CCCCC1 84142410 QQZWDPBLJOSTMA-UHFFFAOYSA-N 310.441 4.606 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)cc(F)c1 98072795 YEFSKDHLLXLQOJ-UHFFFAOYSA-N 316.229 4.628 0 40 DJAB CCc1ccc(O[C@H](CC)C(=O)Nc2ccc(C)cc2C)cc1 113969696 ARCNKCLIZMTMDE-LJQANCHMSA-N 311.425 4.662 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2ccc(F)cc2[C@H](C)CC1(C)C 260613213 DSFWSIBZQZZDPD-CXAGYDPISA-N 321.436 4.650 0 40 DJAB Fc1cc(Cl)c(OCc2ccccc2)c(Br)c1 675081535 GZLDQLUUSFSUHI-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CCc1c(-c2ccccc2)[nH]c2c(C(F)(F)F)cccc2c1=O 685938407 LTIZKXFAVXSAQB-UHFFFAOYSA-N 317.310 4.776 0 40 DJAB O=C(N[C@@H]1CC[C@@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1 1536185099 JXLNVEDBMYRLHJ-RHSMWYFYSA-N 317.791 4.545 0 40 DJAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(Cl)cc1 41385 ITQQXEQFJGRRTC-JQWIXIFHSA-N 318.631 4.870 0 40 DJAB Cc1cccc(-c2nc(N3CCCCCC3)c3ccccc3n2)c1 144306 QJSLAHHBSQSQBF-UHFFFAOYSA-N 317.436 4.986 0 40 DJAB CCCCN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O 5552457 HRYOKXONVRJEGS-VBKFSLOCSA-N 311.406 4.676 0 40 DJAB Cc1cc(C)c(NC(=O)c2ccc(C(F)(F)F)cc2)c(C)c1 5559676 BMZNLXAMSXLMPO-UHFFFAOYSA-N 307.315 4.883 0 40 DJAB CC[C@H](C)c1ccc(N[C@@H](C(=O)NC2CC2)c2ccccc2)cc1 15471678 SBKODLMHLDMWOE-MGPUTAFESA-N 322.452 4.632 0 40 DJAB C/C=C/C=C/C(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 24864250 GFHHDAYLWINRSB-NLBYTWITSA-N 311.812 4.678 0 40 DJAB O=C(c1ccccc1)N(Cc1ccco1)c1cccc(Cl)c1 27795734 RGQJQNXEQAHQEE-UHFFFAOYSA-N 311.768 4.780 0 40 DJAB Cc1ccc(N)cc1NC(=O)c1cccc2c(Cl)cccc12 57340132 IQPMQIUGBURGFN-UHFFFAOYSA-N 310.784 4.636 0 40 DJAB CC1(C)CC[C@@H](NC(=O)c2cc(F)ccc2F)c2ccccc21 58015853 RMPSTWYVCSGYNA-QGZVFWFLSA-N 315.363 4.507 0 40 DJAB Cc1cc2nc(-c3ccc(Br)cc3)oc2cc1C 62562432 GINPTTMJGISPKE-UHFFFAOYSA-N 302.171 4.874 0 40 DJAB O=C(C=C1CCCCC1)NCc1ccccc1OC1CCCC1 65790889 DBEBBEQYNQZUEY-UHFFFAOYSA-N 313.441 4.515 0 40 DJAB Cc1c(C(F)(F)F)cc(Br)cc1C(F)(F)F 68591195 AAEMZWKZFPBFPN-UHFFFAOYSA-N 307.031 4.795 0 40 DJAB OC1=Nc2ccsc2[C@@H](C2=Cc3ccccc3OC2)SC1 71283504 JDIIPGGRLYNVAY-OAHLLOKOSA-N 315.419 4.600 0 40 DJAB COc1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1F 71325875 KYWLSPDDRBUCIG-UHFFFAOYSA-N 318.417 4.767 0 40 DJAB COc1cccc2cc(C(=O)N[C@H](C)c3cc(C)ccc3C)oc12 113942059 HIADEJAFDUFRIT-CQSZACIVSA-N 323.392 4.549 0 40 DJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1 113951297 XXHDUDMBLKIPIL-IBGZPJMESA-N 305.377 4.636 0 40 DJAB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)c(C)c1 225689902 MFILACGBBJLPKN-IBGZPJMESA-N 321.461 4.562 0 40 DJAB CN(C)CCO[C@H](c1cccc(Cl)c1)c1ccccc1Cl 347513 JBNXNHYDUPJLCJ-QGZVFWFLSA-N 324.251 4.661 0 40 DJAB CC[C@H](C)NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12 371504 DKERHDKPZMWELC-AWEZNQCLSA-N 318.420 4.739 0 40 DJAB CCCCCC[C@H](C)NC(=O)c1c(-c2ccccc2)noc1C 2481395 MZIRWRKFALIQRG-AWEZNQCLSA-N 314.429 4.739 0 40 DJAB COc1cc2c(cc1OC)-c1cc(-c3ccc(F)cc3)cn1CC2 5267357 LRXPRYHBPUJXSL-UHFFFAOYSA-N 323.367 4.535 0 40 DJAB CCCCNCc1ccc(-c2ccc(Br)cc2)o1 7261710 KZGHPYSTVVZNEM-UHFFFAOYSA-N 308.219 4.599 0 40 DJAB CCc1ccc(O[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)cc1 8106337 FYAXAIGSXDBLGS-INIZCTEOSA-N 311.425 4.580 0 40 DJAB C[C@H](Nc1ncnc2c1oc1ccccc12)c1ccc(F)cc1 22342976 OMOUDSRIIHSYGP-NSHDSACASA-N 307.328 4.688 0 40 DJAB CSc1ccc([C@H](C)NC(=O)c2ccc(F)cc2Cl)cc1 31694088 OPJUHZIKGBJCTB-JTQLQIEISA-N 323.820 4.692 0 40 DJAB CN(C(=O)CC(c1ccccc1)c1ccccc1)C1CCCC1 38773206 JLBIJWZRJYANQU-UHFFFAOYSA-N 307.437 4.610 0 40 DJAB CC(C)(C)c1ccc([C@H]2CCCN2C(=O)Nc2ccncc2)cc1 56500078 PBKUWMHXLJSKSD-GOSISDBHSA-N 323.440 4.748 0 40 DJAB COc1c(Cl)cc(-c2ccccc2)cc1C(=O)OC(C)C 57339885 NWIJWZFTZDEKSH-UHFFFAOYSA-N 304.773 4.581 0 40 DJAB Nc1cccc(Oc2ccnc3cc(C(F)(F)F)ccc23)c1 64875316 AIECTGGVUJRYOK-UHFFFAOYSA-N 304.271 4.628 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(F)c1 98072790 JELWMDJOAGZCIY-UHFFFAOYSA-N 316.229 4.628 0 40 DJAB CCOc1c(Cl)cc(CNc2ccc(C)cc2)cc1OC 106960887 HVJSTJWCYSGXCA-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB CCc1ccc(NC(=O)[C@@H](CC)Oc2ccc(CC)cc2)cc1 113969005 ZFFUTOUSAVYTTR-LJQANCHMSA-N 311.425 4.608 0 40 DJAB COC(=O)[C@H](C(C)C)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C 223212930 BVVWVCXBFZVGSV-YJBOKZPZSA-N 317.473 4.593 0 40 DJAB Cc1cc2oc(C(=O)Nc3cnccc3C)c(C)c2cc1Cl 526052281 PWBIOVQNCCEMGT-UHFFFAOYSA-N 314.772 4.659 0 40 DJAB CCCCCCc1ccc(C(=O)C(F)(F)Br)cc1 575357396 HAXYXEHYOSFQKA-UHFFFAOYSA-N 319.189 4.980 0 40 DJAB CC[C@H](Oc1ccccc1)c1nc(-c2ccc(Cl)cc2)no1 579804 LYNCHHQMPNJAOU-HNNXBMFYSA-N 314.772 4.920 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)cc1F 7350819 SVWMTYRHGBBLDQ-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1SC 8496202 IDPJGGUTMJCNHR-INIZCTEOSA-N 315.438 4.513 0 40 DJAB Cc1ccccc1[C@H](C)NC(=O)N[C@H](C)c1cc2ccccc2o1 10279661 RZWJQWONLXNPSB-LSDHHAIUSA-N 322.408 4.863 0 40 DJAB Cc1ccccc1CN(Cc1cccnc1)Cc1cccs1 13569693 QAYKQPISNAMBGQ-UHFFFAOYSA-N 308.450 4.654 0 40 DJAB Brc1ccc(NCc2cccc3[nH]ccc23)cc1 15423582 FCQKKWNVKBBGMF-UHFFFAOYSA-N 301.187 4.543 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](CC)Oc1ccccc1Cl 20038877 IESIDYHXLSWKAZ-MRXNPFEDSA-N 317.816 4.699 0 40 DJAB CCOc1ccccc1CCC(=O)Nc1ccc(Cl)cc1C 25721009 MXRVEKXKYYKWSH-UHFFFAOYSA-N 317.816 4.618 0 40 DJAB Cc1ccc(F)c(NC(=O)Nc2cccc(Br)c2)c1 51354385 WJSGWEJUFRGQCI-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB C[C@@H]1CCCCN1C(=O)c1ccc2oc(-c3ccccc3)nc2c1 59843194 IQBDADXCPVTFAJ-CQSZACIVSA-N 320.392 4.509 0 40 DJAB O=C(Nc1sc2ccccc2c1Cl)OCC(F)(F)F 68592324 NMHCLVKHPLSXKA-UHFFFAOYSA-N 309.696 4.666 0 40 DJAB in-vitro CSc1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1 71326168 XILITWWKNXJAFT-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB Clc1cccc(-c2nc(Cl)cc(-c3cccnc3)n2)c1 73695379 MZUWFTYFWKOXOE-UHFFFAOYSA-N 302.164 4.512 0 40 DJAB CC(C)c1ccc(C=C(Br)Br)cc1 75421007 QPNFTLPLYPYTGV-UHFFFAOYSA-N 304.025 4.898 0 40 DJAB CCn1c(SCCC2CCCCC2)nnc1-c1ccco1 78931834 VBNFBSUISPDYGI-UHFFFAOYSA-N 305.447 4.621 0 40 DJAB Cc1nnc(CS[C@H](C)c2ccc(Cl)c(Cl)c2)o1 79011088 GHRDCWVCPGCCJN-SSDOTTSWSA-N 303.214 4.679 0 40 DJAB OC1=C2C(=Nc3nc4ccccc4n3[C@@H]2c2cccs2)CCC1 102681845 CLCKIUIBOHBZAS-QGZVFWFLSA-N 321.405 4.769 0 40 DJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1C 113951303 DMDWGRIMJMTICA-FQEVSTJZSA-N 319.404 4.944 0 40 DJAB CC[C@@H](NC(=O)Cc1ccc(C)c(C)c1)c1ccc(C)cc1C 218810114 AQBNUVZKEABAEH-HXUWFJFHSA-N 309.453 4.730 0 40 DJAB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C)c1 225694179 VMKDDVNHRGBNEI-LJQANCHMSA-N 321.461 4.564 0 40 DJAB Fc1ccccc1NC(=S)NC1(c2ccccc2)CCCC1 225850599 ISBXEDOVJYTDCA-UHFFFAOYSA-N 314.429 4.582 0 40 DJAB Fc1ccccc1CSc1nnc(-c2ccccc2)s1 115463 MAUKSGBPALKRNC-UHFFFAOYSA-N 302.399 4.637 0 40 DJAB COc1ccc2c(c1)SCC1=C2CC[C@]2(C)C(=O)CCC[C@H]12 384068 QNPGQRGXDQIWKA-APWZRJJASA-N 314.450 4.724 0 40 DJAB COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1Cl 514083 GLNDLUDHCFXTLO-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB Oc1ccc(Cc2cc(Cl)c(O)c(Cl)c2)cc1Cl 1760439 CGSLZLIIGZROSX-UHFFFAOYSA-N 303.572 4.649 0 40 DJAB in-vitro CC(C)Oc1ccc([C@H](CCNCc2ccco2)C(C)C)cc1 1815153 SLHXSFWUWOTWKC-HXUWFJFHSA-N 315.457 4.986 0 40 DJAB biogenic Cc1sc(NC(=O)CCc2ccccc2)nc1-c1ccccc1 2621781 PUTXEAFAFVVCPL-UHFFFAOYSA-N 322.433 4.690 0 40 DJAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1cccc(F)c1 2790519 JHZZTHPBZQVNKB-UHFFFAOYSA-N 321.779 4.585 0 40 DJAB Cc1ccc(NC(=S)Nc2ccccc2Br)cc1 5798829 UDKHREQXBPASDX-UHFFFAOYSA-N 321.243 4.566 0 40 DJAB CC(C)c1ccccc1NC(=S)Nc1cc(F)ccc1F 6583951 LNIVVGZBWMKOTJ-UHFFFAOYSA-N 306.381 4.897 0 40 DJAB O=C(O)c1cc(Cl)ccc1OCc1cccc2ccccc12 7604032 NVLISPAPWZWJQM-UHFFFAOYSA-N 312.752 4.770 0 40 DJAB O=C(O)/C=C/c1cccc(OCc2cccc3ccccc23)c1 11799216 DYAQUUAZCIEJHY-VAWYXSNFSA-N 304.345 4.517 0 40 DJAB Br/C=C/c1cc2cc(Br)ccc2o1 11865166 MAGNBHUIAUXTNA-ONEGZZNKSA-N 301.965 4.561 0 40 DJAB CN(Cc1ccccc1)C(=O)c1cc2c(ccc3ccccc32)o1 20241913 VRBRENAEKXRAJP-UHFFFAOYSA-N 315.372 4.858 0 40 DJAB Cc1ccc(CN(C)C(=O)CCc2ccc(C(C)(C)C)cc2)cc1 20487050 IEQYXLTYCZBRDH-UHFFFAOYSA-N 323.480 4.884 0 40 DJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)cc1C 20492938 JLTTYHLBWCIVLR-ZDUSSCGKSA-N 317.816 4.617 0 40 DJAB O=C1Nc2ccc(F)cc2/C1=C\c1ccc(Cl)cc1Cl 33637831 MJWQRVWXRJRQFP-LFYBBSHMSA-N 308.139 4.625 0 40 DJAB Cc1cccc(C)c1OCC(=O)Nc1c(Cl)cccc1Cl 75283743 QQBZSRPDKWZUAH-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB COc1cccc2cc(C(=O)Nc3ccccc3C(C)C)oc12 75484150 GSSBCZNURKTWRS-UHFFFAOYSA-N 309.365 4.817 0 40 DJAB C[C@@H](c1ccccc1F)[S@@](=O)CCc1ccccc1Cl 83080041 NGWGKDDPPPVEGT-FKIZINRSSA-N 310.821 4.532 0 40 DJAB COc1ccc(NC(=O)C(C)(C)Cc2ccc(Cl)cc2)cc1 225943103 CVJFYQCLVQOAKG-UHFFFAOYSA-N 317.816 4.556 0 40 DJAB COc1ccccc1-c1ccc([C@@H](C)NCc2ccccn2)cc1 390833465 HZSLTQQOYXVLCJ-MRXNPFEDSA-N 318.420 4.608 0 40 DJAB O=C(Cc1cccs1)Nc1cc(C(F)(F)F)ccc1Cl 477538 XKNFCNUUYHDCMD-UHFFFAOYSA-N 319.735 4.602 0 40 DJAB CCCCCNC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2740355 KCVFQWIGVLWIEP-SFHVURJKSA-N 313.466 4.826 0 40 DJAB O=C(/C=C/c1ccco1)N(Cc1ccccc1)c1ccccc1 3438876 KMTCQURBSIGZAB-BUHFOSPRSA-N 303.361 4.526 0 40 DJAB COc1ccc(CNCC[C@H](CCC(C)C)c2ccco2)cc1 4088482 BHQUGPAQAFOGLE-SFHVURJKSA-N 315.457 4.988 0 40 DJAB biogenic CCc1ccccc1NC(=O)CCCOc1ccc(Cl)cc1 5658611 HYLANKSNMBXKTK-UHFFFAOYSA-N 317.816 4.700 0 40 DJAB FC(F)Oc1ccc(-c2cn3c(n2)sc2ccccc23)cc1 6315987 MNXQOBIGRIBLGG-UHFFFAOYSA-N 316.332 4.817 0 40 DJAB CCOc1ccc(NC(=O)C23CC4C[C@H](CC[C@H](C4)C2)C3)cc1 12414276 SHSYTTGECXWOFD-OZSOSCRKSA-N 313.441 4.630 0 40 DJAB Cc1ccc(C)c(-c2csc(NC(=O)C[C@H]3C=CCC3)n2)c1 20016681 MLIVHWZIIWLVAZ-AWEZNQCLSA-N 312.438 4.722 0 40 DJAB Cc1nc2cc(NC(=O)c3ccc4ccccc4c3)ccc2o1 27012934 FHVDWSARHFOCRH-UHFFFAOYSA-N 302.333 4.542 0 40 DJAB Cc1cc(-c2nnc(-c3cccc(Cl)c3)o2)c2ccccc2n1 30824038 FBQDISZGXZRRJV-UHFFFAOYSA-N 321.767 4.914 0 40 DJAB CC[C@@H](C(=O)c1ccccc1)c1ccc(O[C@H]2CCCCO2)cc1 35652997 WBYUFBVTTBSTLJ-UXHICEINSA-N 324.420 4.969 0 40 DJAB in-vitro CC(C)n1ncc2c1N=C(O)C[C@H]2c1c(Cl)cccc1Cl 71280279 PHBQBPAWOMCRSW-SECBINFHSA-N 324.211 4.894 0 40 DJAB CC(C)n1ncc2c1N=C(O)C[C@@H]2c1ccc(Cl)cc1Cl 71283111 HBHHKGOGEJSCFK-LLVKDONJSA-N 324.211 4.894 0 40 DJAB c1ccc(C(Oc2cccc3c2NCC3)c2ccccc2)cc1 72194136 OOZKDCMUSIGDTK-UHFFFAOYSA-N 301.389 4.823 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)Nc2ccc(Cl)cc2)cc1 78429794 NDPOSHGMRGGTCL-GFCCVEGCSA-N 302.805 4.785 0 40 DJAB Cc1nc2ccccc2n1-c1ccc(Br)cc1Cl 95915871 QFSCRSRRDMTGHT-UHFFFAOYSA-N 321.605 4.750 0 40 DJAB C[C@@H](NCc1c[nH]c2ccccc12)C12CC3CC(CC(C3)C1)C2 96510701 YHROQARFMQVDNG-LFPRZYRFSA-N 308.469 4.862 0 40 DJAB O=C(c1ccccc1)C(C(=O)c1ccccc1)c1ccccc1 101151071 SJMBKGWSQZFQRI-UHFFFAOYSA-N 300.357 4.536 0 40 DJAB CCc1ccc(NC(=O)c2c(C)cc(Cl)nc2Cl)cc1 269629 KDAWIIGSEMRTOV-UHFFFAOYSA-N 309.196 4.512 0 40 DJAB CCOC(=O)c1ccc(Nc2cc(C)c3cc(C)ccc3n2)cc1 323966 BLRQUMOPSLHKAJ-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB CC(C)(C)c1ccc(-c2nc3ccc(Cl)cc3c(=O)o2)cc1 1646056 PSSWQSOFGQZCMD-UHFFFAOYSA-N 313.784 4.806 0 40 DJAB S=C(NCC1CCCCC1)Nc1ccc(Cl)cc1Cl 3209018 BUOGSDVYMWNBLN-UHFFFAOYSA-N 317.285 4.860 0 40 DJAB CCOc1ccccc1NC(=O)C1CCC(C(C)(C)C)CC1 3335593 LSHDMZHGCVKDIS-UHFFFAOYSA-N 303.446 4.876 0 40 DJAB CN(Cc1cccs1)C(=O)c1ccc(Oc2ccccc2)cc1 3534434 VVTXVHJSBSMZNA-UHFFFAOYSA-N 323.417 4.813 0 40 DJAB COc1ccc(Nc2nc3c(SC)cccc3s2)cc1 5087629 BZBZFFFYFMIGLD-UHFFFAOYSA-N 302.424 4.770 0 40 DJAB CCOC(=O)c1cccc(Nc2cc(C)nc3ccc(C)cc23)c1 6570126 SDGWIGYOAPZDKD-UHFFFAOYSA-N 320.392 4.772 0 40 DJAB O=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(Cl)cc1Cl 6861795 AJTXFFXBPIABIW-AXFHLTTASA-N 313.228 4.551 0 40 DJAB C[C@H](NC(=O)CCCc1c[nH]c2ccccc12)c1ccc(F)cc1 6974662 HOMOAPBJPGLDSX-AWEZNQCLSA-N 324.399 4.507 0 40 DJAB Cc1ccc(CNC(=O)c2sccc2-c2ccccc2)cc1 7737482 IKOSRTPMNSFGLP-UHFFFAOYSA-N 307.418 4.654 0 40 DJAB Cc1ccc(NC(=O)N2CCC[C@@H]3CCCC[C@H]32)cc1Cl 8389373 TYZAOFPAHIZVGW-XJKSGUPXSA-N 306.837 4.835 0 40 DJAB O=C1c2ccccc2[C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN12 12249664 YQGXTJHEZAVRTG-OAQYLSRUSA-N 324.383 4.659 0 40 DJAB Clc1ccc(-c2cc3nc4c(c(Cl)n3n2)CCCC4)cc1 13562787 PKTAOGXOXDGKFQ-UHFFFAOYSA-N 318.207 4.582 0 40 DJAB O=C1Nc2ccccc2S/C1=C/c1cccc(C(F)(F)F)c1 17062277 CPGYZWDTGDRKHK-NTEUORMPSA-N 321.323 4.791 0 40 DJAB CC(C)C[C@]1(C)Nc2ccccc2C(=O)N1Cc1ccccc1 20636645 XTPWSKYTISJTRW-HXUWFJFHSA-N 308.425 4.517 0 40 DJAB COc1ccc(C(=O)Nc2ccc3[nH]c4ccccc4c3c2)cc1 44781709 PSFRFUDQYHPCQF-UHFFFAOYSA-N 316.360 4.582 0 40 DJAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(Cl)cc2)c1 44900857 NFGFWHPKRQAQDD-CQSZACIVSA-N 317.816 4.671 0 40 DJAB CCC[C@@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)CC1 58419216 VQWHIWCIRCMYFK-MRXNPFEDSA-N 312.457 4.529 0 40 DJAB Cc1cccc(-c2cccc(C(=O)NCc3cccs3)c2)c1 72264645 DNQUYPIPMKODJQ-UHFFFAOYSA-N 307.418 4.654 0 40 DJAB CCc1ccc2oc(-c3ccc(Br)cc3F)nc2c1 73638231 AEFMYCDXKCYPJD-UHFFFAOYSA-N 320.161 4.959 0 40 DJAB C[C@H]1CCC[C@H](c2ccccc2)N1C(=O)Cc1ccccc1F 75109289 NJKLTPXVMFEMBV-HNAYVOBHSA-N 311.400 4.511 0 40 DJAB CCCCc1ccc([C@H](O)c2cccc(Br)c2)cc1 95730165 JNOLQBRDXWLYAU-KRWDZBQOSA-N 319.242 4.873 0 40 DJAB CSc1cccc(C(=O)c2ccc(Br)cc2C)c1 95917218 FSSLKMHLSAUOLU-UHFFFAOYSA-N 321.239 4.710 0 40 DJAB O=C(c1cc(Cl)ccc1F)c1ccccc1OC(F)(F)F 95917450 YZIMFZPYPPLPCJ-UHFFFAOYSA-N 318.653 4.609 0 40 DJAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCC2CCCCC2)c1 225203138 GFVCULOFOYIAGY-INIZCTEOSA-N 317.473 4.582 0 40 DJAB Cc1cc(C)c2oc(C3=CCN(Cc4ccccc4)CC3)nc2c1 226250427 VKYJCCZRVOVCGR-UHFFFAOYSA-N 318.420 4.734 0 40 DJAB O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1 288819 IDTKKWMUTKESHQ-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB Cc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1 385295 LBJNNZHQVNJRJO-UHFFFAOYSA-N 304.271 4.731 0 40 DJAB c1ccc2c(Nc3ccc4c(c3)OCO4)c3c(nc2c1)CCCC3 429747 PFMXOOFAOJURIG-UHFFFAOYSA-N 318.376 4.586 0 40 DJAB O=C(O)c1ccc([C@H]2CC2(c2ccccc2)c2ccccc2)cc1 2227519 CEJKNANVEGTUHY-HXUWFJFHSA-N 314.384 4.858 0 40 DJAB Cc1cc(C)c(NC(=O)COc2cc(C)ccc2C)c(Cl)c1 2629102 DKTNXPASRNBCKP-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=S)Nc2ccc(Cl)cc2)C1 3308544 JKNGTNSPXUZZEM-RHSMWYFYSA-N 322.905 4.937 0 40 DJAB O=C(CSc1ccccc1Cl)Nc1ccccc1Cl 3380685 BQEGHNIVLDRTTL-UHFFFAOYSA-N 312.221 4.724 0 40 DJAB Cc1ccc(-c2csc(NC(=O)c3cc(C)oc3C)n2)cc1 6967521 QEJIDWIBZFJLGV-UHFFFAOYSA-N 312.394 4.581 0 40 DJAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCCCCC1 7378125 GNTNPPOGASELDA-KRWDZBQOSA-N 322.452 4.557 0 40 DJAB CCC(=O)Nc1ccc(-c2csc(-c3ccsc3)n2)cc1 8102605 MXMWKLUOAPLIAP-UHFFFAOYSA-N 314.435 4.887 0 40 DJAB CCCc1ccc(NC(=O)c2ccccc2Br)cc1 8271273 YOJISCKPZROWSZ-UHFFFAOYSA-N 318.214 4.654 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c(C)c1 8495893 WACYJBSPDHNEOV-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CCc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1 9141306 AMMIMLOOEJTUAV-UHFFFAOYSA-N 308.381 4.652 0 40 DJAB CC[C@H](C)[C@@H](C(=O)Nc1cc(C)ccc1OC)c1ccccc1 12752631 BDPJRACRHCWSAS-HNAYVOBHSA-N 311.425 4.772 0 40 DJAB Cc1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1 14035494 VYONILSPDBVLTB-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB O[C@]1(c2ccccc2)c2ccccc2Oc2cc(Cl)ccc21 17287933 XRQCZKXUSIMNNE-LJQANCHMSA-N 308.764 4.730 0 40 DJAB Cc1ccccc1C(=O)Nc1nc(-c2cccc(F)c2)cs1 21669264 MOBPCXNYTQNBPC-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB Cc1ccc2sc(/C=C/c3nc(C)n4ccccc34)nc2c1 26550515 LXOUTUUCJUVOES-VQHVLOKHSA-N 305.406 4.731 0 40 DJAB CCc1cc(Br)c2oc(-c3ccccc3)nc2c1 41569761 GLZJHFGEWFJYNG-UHFFFAOYSA-N 302.171 4.820 0 40 DJAB Cc1cccc(CCC(=O)c2cccc(Br)c2)c1 43211946 HOGSRFGHEHVRHJ-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB CCC(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)c(O)c1 70462039 LNVZTVFQVKPJNP-UHFFFAOYSA-N 324.380 4.672 0 40 DJAB CCCCN1CCCC[C@@H]1c1cccnc1OCc1ccccc1 72212103 XDMGMICFXGTVOH-HXUWFJFHSA-N 324.468 4.988 0 40 DJAB Cc1ncsc1[C@@H](C)N[C@H]1CCC(C)(C)c2ccccc21 89516925 WWIMZWBKGWBTBC-CJNGLKHVSA-N 300.471 4.915 0 40 DJAB CCCOc1ccc(/C(O)=C\c2ccc3ccccc3n2)c(O)c1 100183660 JBAODIRXSAUZJM-XDHOZWIPSA-N 321.376 4.785 0 40 DJAB biogenic CC1(C)[C@@H](c2ccccc2)[C@@H]2CC(=O)[C@@H]3[C@@H]2[C@@]31c1ccccc1 104280657 YLKRVPJZJNTGFN-XLKKCASTSA-N 302.417 4.583 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2cccc(F)c2)c1 199714047 UDPCEHFCUFJQPJ-UHFFFAOYSA-N 302.349 4.602 0 40 DJAB CC(=O)O[C@H]1c2ccccc2N[C@H](c2ccc(C)cc2)C1(C)C 285437 HESDCCCLWZTFDR-MOPGFXCFSA-N 309.409 4.792 0 40 DJAB Cc1c(C(=O)N[C@@H]2CCCc3ccccc32)oc2ccccc12 3351836 IVJSOEWOSSSYHP-QGZVFWFLSA-N 305.377 4.549 0 40 DJAB CC(C)Cc1csc2nc(/C=C/c3ccccc3)oc(=O)c12 4477046 BDQQRTARQXCRJO-CMDGGOBGSA-N 311.406 4.618 0 40 DJAB CCc1ccc(-c2nc3c(Cl)c(N)c(Cl)cc3o2)cc1 6555882 DWQRPMRXHBTSPR-UHFFFAOYSA-N 307.180 4.946 0 40 DJAB CCCCNCc1ccc(OCc2cccs2)c(OCC)c1 7261693 LQFLMTGCTKLYLK-UHFFFAOYSA-N 319.470 4.616 0 40 DJAB Cc1ccc(NC(=O)c2ccccc2COc2ccccc2)cc1 8073425 ZYKJHICKBPJMGO-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB COc1ccc(-c2nc(-c3cc(F)ccc3OC)cs2)cc1 12800162 GRXITDJJLBVKLU-UHFFFAOYSA-N 315.369 4.633 0 40 DJAB CCc1ccc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1 12920513 IGVKCNUQKKBGDI-UHFFFAOYSA-N 322.408 4.561 0 40 DJAB CNc1ccc(-c2nc3ccc(Br)cc3s2)cc1 13522716 LXLPEJYMUUWZGT-UHFFFAOYSA-N 319.227 4.768 0 40 DJAB in-vitro Clc1ccc(OC[C@@H]2CCCNC2)c(C2CCCCC2)c1 14631345 LPDIUGVWDOMBKM-CQSZACIVSA-N 307.865 4.766 0 40 DJAB in-vitro C[C@H](NC(=O)c1ccccc1Cc1ccccc1)c1ccccc1 17323224 XGUPKIHJFOYJBH-KRWDZBQOSA-N 315.416 4.768 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CN2CN2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)C1 19330941 ZZXYJYCEOKXSBN-USNOLKROSA-N 318.549 4.745 0 40 DJAB CCOC(CCCCOCC12CC3CC(CC(C3)C1)C2)OCC 22057217 XIRWISUXRAUTNM-UHFFFAOYSA-N 324.505 4.789 0 40 DJAB in-vitro Cc1ccc(C)c(C(=O)Nc2ccc3c4c(cccc24)CC3)c1 24870249 OHMOHDISIIOMTK-UHFFFAOYSA-N 301.389 4.808 0 40 DJAB CCSc1ncc(-c2ccc(OC)cc2)n1-c1ccccc1C 44086716 GQRQUQKONUFTNV-UHFFFAOYSA-N 324.449 4.968 0 40 DJAB O=C(CCC(=O)c1ccc(Cl)cc1Cl)c1cccs1 409054589 SYFGOWCTMSHCQN-UHFFFAOYSA-N 313.205 4.901 0 40 DJAB Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)sc2c1 253412 PQUXUCBFTXERHB-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB CC(C)COC(=O)c1cc(-c2cccs2)nc2ccccc12 482381 PEIJDRUOGWVQHT-UHFFFAOYSA-N 311.406 4.776 0 40 DJAB C[C@@H]1CCc2nc(NC(=O)c3cccc4ccccc34)sc2C1 567747 ACOVUIQAKZIUBZ-GFCCVEGCSA-N 322.433 4.673 0 40 DJAB CCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 3141717 AZFJDQADZSUUNR-UHFFFAOYSA-N 308.406 4.826 0 40 DJAB Cc1ccc(C)c2sc(NC(=O)c3ccc(Cl)s3)nc12 4264314 KRAOIIGCNNCJQT-UHFFFAOYSA-N 322.842 4.880 0 40 DJAB CCOc1ccc(-c2ccc(SCc3ccccc3)nn2)cc1 4355887 BLFQZZUPBXMBCP-UHFFFAOYSA-N 322.433 4.835 0 40 DJAB CC(C)Cc1cc(-c2nc3ccccc3[nH]2)c2ccccc2n1 4625414 PLTZFUZWZIELRQ-UHFFFAOYSA-N 301.393 4.977 0 40 DJAB CCc1nc(SCc2ccco2)c2oc3ccccc3c2n1 5477610 WLDLVIBRYIKKBK-UHFFFAOYSA-N 310.378 4.824 0 40 DJAB O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1nc(-c2ccccc2)cs1 6338055 WYKZNYYIJWAXLB-CFVMTHIKSA-N 312.438 4.575 0 40 DJAB CCCC(=O)c1cn(CCOc2ccccc2)c2ccccc12 6349636 IYCGKNHAWQNJTM-UHFFFAOYSA-N 307.393 4.703 0 40 DJAB CCCc1nc2ccc(NC(=O)c3cccs3)cc2s1 14291691 NLOSGVXYBYDFCA-UHFFFAOYSA-N 302.424 4.563 0 40 DJAB Cc1ccc(CCN2COc3cc(C)c(Cl)c(C)c3C2)cc1 19857556 YEXDBBQUDOUSJS-UHFFFAOYSA-N 315.844 4.660 0 40 DJAB Clc1cc(Br)ccc1-c1nc2ccccc2[nH]1 37367584 XVPKTXNLKMMEOK-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB Cc1cccc(C)c1NC(=O)N[C@H](C)c1ccccc1Cl 43358361 OPECBMQJOJEVDT-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB OCc1ccc(-c2cc(Cl)c(Br)c(Cl)c2)o1 70461228 RZAQKZTUUSUQSN-UHFFFAOYSA-N 321.985 4.508 0 40 DJAB Cc1cc(C)c2nc(-c3cccc(Br)c3)[nH]c2c1 70462764 RREFONVXTZIDIY-UHFFFAOYSA-N 301.187 4.609 0 40 DJAB O=C1Nc2cc(Cl)ccc2/C1=C/c1cccc(Cl)c1F 72221367 BLLDULGTZRWONK-WDZFZDKYSA-N 308.139 4.625 0 40 DJAB O=C(C1CCC1)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1 75582414 CDUPTDCYGSDXOS-HNNXBMFYSA-N 311.347 4.559 0 40 DJAB CC(C)n1ccc2cc(C(=O)Nc3cccc4[nH]ccc34)ccc21 85879105 NWVNESAPXNJMEX-UHFFFAOYSA-N 317.392 4.956 0 40 DJAB biogenic Cc1cccc(F)c1NC(=O)c1cc2c(s1)CC[C@H](C)C2 95988985 KIIODTDYPSHRBB-JTQLQIEISA-N 303.402 4.573 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2cccc(Cl)c2)cc1 222871476 HCSWXSFDXDSRPE-KRWDZBQOSA-N 317.816 4.699 0 40 DJAB Cc1cc(-n2cccc2)cc(-c2nc3ccccc3s2)c1O 226281690 IRKDVBSHLNMQNH-UHFFFAOYSA-N 306.390 4.768 0 40 DJAB C[C@@]12CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@]34C)[C@@]1(C)CCC(=O)C2 253617218 CSZVYTXWPBAFKM-NAYJHWTMSA-N 316.485 4.948 0 40 DJAB CC/C=C/C/C=C/C/C=C\C/C=C/C=C/[C@@H](O)CCCC(=O)O 299888332 FTAGQROYQYQRHF-BNXVARBNSA-N 318.457 4.964 0 40 DJAB COc1cnc(-c2ccccc2)nc1Oc1cccc(C)c1C 1383980 OXJLAXHPXIEUAL-UHFFFAOYSA-N 306.365 4.561 0 40 DJAB CCCN(CCC)c1nc(-c2ccccc2O)nc2ccccc12 2251173 OVBXJYSSJBTATR-UHFFFAOYSA-N 321.424 4.629 0 40 DJAB CCCCCn1c(-c2cccs2)nc2nc3ccccc3nc21 2421854 HXWOEKPYBZXPOX-UHFFFAOYSA-N 322.437 4.898 0 40 DJAB CC(=O)c1sc(Nc2c(Cl)cccc2Cl)nc1C 3345630 QWIGUBCNWQYHIA-UHFFFAOYSA-N 301.198 4.705 0 40 DJAB O=C(Cc1nc2ccccc2s1)c1ccc2ccccc2c1 5517507 FCPDPGNXSWFUBW-UHFFFAOYSA-N 303.386 4.875 0 40 DJAB Cc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cc1 11689912 MZYQJWLWMBKMDA-UHFFFAOYSA-N 305.377 4.826 0 40 DJAB Clc1ccc(OCc2ccccc2Cl)c(CNC2CC2)c1 16449935 OWBZMLWNLDDOEK-UHFFFAOYSA-N 322.235 4.824 0 40 DJAB OC1=Nc2ccccc2CC[C@@H]1Sc1nc2ccccc2o1 20728479 FJARUPFVPYGASM-HNNXBMFYSA-N 310.378 4.523 0 40 DJAB Cc1ccccc1-c1cc(C(=O)Nc2c(C)cccc2C)no1 61997085 ULOBJUGMKKSDED-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)N1C1CCCCC1 66377733 FAJJGXYGLDMYOP-RJKSWSIASA-N 305.421 4.628 0 40 DJAB Cc1cccc(CSc2nc(O)c3oc4ccccc4c3n2)c1 67259856 COZRXYMOFBAFAP-UHFFFAOYSA-N 322.389 4.682 0 40 DJAB Cc1ccc(CN[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc1C 96997161 RFAVTWCEQIJAOW-LJQANCHMSA-N 307.441 4.667 0 40 DJAB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@]21CS1 118918409 DBMAUQKFWFYPTE-DTMQFJJTSA-N 318.526 4.796 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)CSc2ccccc2)cc1C 223396743 YCYPMHKCYBJILL-INIZCTEOSA-N 313.466 4.581 0 40 DJAB CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O 409020160 MIUIRAMPBFAUCU-PKVLTRFUSA-N 317.454 4.819 0 40 DJAB CCCCSc1nnc(-c2ccc(Cl)cc2)n1CCC 409097346 MHAOOOZLXOWFNS-UHFFFAOYSA-N 309.866 4.901 0 40 DJAB CCc1ccc(C(=O)NCc2ccc(-c3ccsc3)o2)cc1 575611067 UGYWGUWULWRIHB-UHFFFAOYSA-N 311.406 4.501 0 40 DJAB CCCc1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1 128414 NAOWPZNKXBJKCH-UHFFFAOYSA-N 311.425 4.780 0 40 DJAB CCCCc1ccc(NC(=O)COc2cccc(Cl)c2)cc1 1781502 VOSHLARSHLAIMJ-UHFFFAOYSA-N 317.816 4.700 0 40 DJAB Cc1cc(C)c(NC(=O)COc2c(C)cccc2C)c(Cl)c1 5815634 YOFJSUYGWVTGIT-UHFFFAOYSA-N 317.816 4.591 0 40 DJAB O=C(COc1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12 5870327 MEPCXRSXNXDXJL-UHFFFAOYSA-N 320.175 4.736 0 40 DJAB C[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1C 6930433 LTPWBBFQFFWBHJ-RULNRJAQSA-N 300.229 4.548 0 40 DJAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(F)c1 7996004 WBTWVINNEPWSCD-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB CN(Cc1cccc2cccnc12)[C@@H]1CCCc2ccccc21 22515758 ICMLILRWQPMURU-HXUWFJFHSA-N 302.421 4.744 0 40 DJAB Clc1ccc2oc(C3=CCN(Cc4ccccc4)CC3)nc2c1 26278173 LFYYNWGHAXPDIP-UHFFFAOYSA-N 324.811 4.771 0 40 DJAB O=C(CC1CCCC1)N[C@H](Cc1ccccc1)c1ccccc1 32722476 XSGLDGSLTRNGSU-HXUWFJFHSA-N 307.437 4.667 0 40 DJAB CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CC[C@H]1O 38600375 KGUMXGDKXYTTEY-OCVCUBBTSA-N 316.441 4.573 0 40 DJAB in-vitro O=C(Nc1ccc(Nc2ccccc2)cc1)Nc1nccs1 42652261 SIQBWJHYMADJKA-UHFFFAOYSA-N 310.382 4.531 0 40 DJAB CC(C)(c1ccccc1)c1ccc(OCCC2CCNCC2)cc1 42773132 GQNFXTSZFFQWHW-UHFFFAOYSA-N 323.480 4.781 0 40 DJAB in-vitro Cc1ccc(NC(=S)Nc2ccc(OC(C)C)cc2)cc1 44194995 DMJVKAAXBYMPTL-UHFFFAOYSA-N 300.427 4.591 0 40 DJAB O=C(c1ccccc1)[C@H]1[C@@H](c2ccccc2)N1C1CCCCC1 59080307 FAJJGXYGLDMYOP-JLMWTWJWSA-N 305.421 4.628 0 40 DJAB O=C(Nc1ccc2ccccc2n1)[C@H]1C[C@H]1c1ccccc1Cl 65505276 ZWHACGSIRIGRCM-GJZGRUSLSA-N 322.795 4.630 0 40 DJAB Cc1cccc(C2(NC(=O)c3ccccc3Cl)CCCC2)c1 65587027 STWSSPZWBQDOSM-UHFFFAOYSA-N 313.828 4.848 0 40 DJAB Cc1cc(C)c(C(=O)c2ccc(Br)cc2)cc1C 86493980 GRWABRBCXHQWAJ-UHFFFAOYSA-N 303.199 4.605 0 40 DJAB CC[C@H](NC(=O)c1ccc(N2CCCCC2)cc1)c1ccccc1 113943576 OFFWQWKSVHTPLB-FQEVSTJZSA-N 322.452 4.558 0 40 DJAB Cc1cccc(CN(C(=O)OC(C)(C)C)c2cc(C)ccn2)c1 199714604 LFKCLBSKHYUGLF-UHFFFAOYSA-N 312.413 4.640 0 40 DJAB CC[C@@H](NC(=O)Cc1ccc(Cl)cc1F)c1ccccc1C 223254393 PGNBKBMJKLVEFY-QGZVFWFLSA-N 319.807 4.598 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(C)c1 408586549 NRVCBZHLUPRWBV-UHFFFAOYSA-N 317.816 4.998 0 40 DJAB Clc1ccc(NNc2ccnc3cc(Cl)ccc23)cc1 480166 APYPUPVDWPBLFZ-UHFFFAOYSA-N 304.180 4.981 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Sc2ccccc2Cl)cc1 3446182 UGSQOPGQSWQGQO-GFCCVEGCSA-N 305.830 4.768 0 40 DJAB CCOc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1 3483047 BHMJCDYMAABWNE-UHFFFAOYSA-N 324.207 4.573 0 40 DJAB Cc1ccc(NC(=O)CSc2c(C)[nH]c3ccccc23)cc1 4264156 APPPHFYTVMSEMS-UHFFFAOYSA-N 310.422 4.516 0 40 DJAB Cc1cc(OCc2nc(-c3ccccc3C)no2)ccc1Cl 6217758 QWPDDEOLDXIUBH-UHFFFAOYSA-N 314.772 4.586 0 40 DJAB C[C@H](c1ccccc1)N(C)C(=O)c1cc2c(F)cccc2s1 8404594 APXUZIKMDVCKFE-GFCCVEGCSA-N 313.397 4.874 0 40 DJAB CCOc1cc(C=O)c(Sc2ccc(C)cc2)cc1OCC 8729795 VEWSDMLOTAZGPF-UHFFFAOYSA-N 316.422 4.756 0 40 DJAB COc1cccc(/C=C(\Cl)c2nc(-c3ccsc3)no2)c1 12856733 FEJOLDCHKLLJOD-JYRVWZFOSA-N 318.785 4.544 0 40 DJAB O=C(NCCC1CCCCCC1)c1ccccc1Br 13673665 CRDQLXVVSNVOAX-UHFFFAOYSA-N 324.262 4.539 0 40 DJAB O=C(Nc1cc(F)ccc1F)c1ccccc1-c1ccccc1 15004629 GSGWKRFXYBMNLM-UHFFFAOYSA-N 309.315 4.884 0 40 DJAB Cc1cc(C)c2[nH]c(-c3cc(Cl)c(N)c(Cl)c3)nc2c1 70462799 HJSQFPPFVFVZAH-UHFFFAOYSA-N 306.196 4.736 0 40 DJAB C[C@@H](Nc1ccc(-c2cncnc2)cc1)c1ncc(C(C)(C)C)o1 95406481 FTOZTVWOMJAMSJ-CYBMUJFWSA-N 322.412 4.602 0 40 DJAB CC(C)C[C@@H](CSC(F)(F)F)NCc1ccc(F)cc1 95918335 IGOXGBCMMAPOQZ-ZDUSSCGKSA-N 309.372 4.583 0 40 DJAB CC[C@H](NC(=O)Cc1ccc(Cl)cc1F)c1ccc(C)cc1 223217888 PDOMZMMTPWQHAS-KRWDZBQOSA-N 319.807 4.598 0 40 DJAB CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)cc1 225733371 JUFUTEHSRPLCNA-IBGZPJMESA-N 321.461 4.644 0 40 DJAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1 128461 JXAYXZITWNQXNK-UHFFFAOYSA-N 311.425 4.951 0 40 DJAB CCc1ccc(-c2csc(NC(=O)c3ccccc3C)n2)cc1 193655 RMMSNXGSRLVESZ-UHFFFAOYSA-N 322.433 4.933 0 40 DJAB O=C(Nc1ccccc1N1CCCCC1)c1cccc(Cl)c1 520426 NHPGADRSDBMPHX-UHFFFAOYSA-N 314.816 4.583 0 40 DJAB CC[C@H](C)n1c(-c2ccccc2F)nc2nc3ccccc3nc21 539329 CKMSUKPGHHNIKV-LBPRGKRZSA-N 320.371 4.757 0 40 DJAB Cc1ccc(C)c(CCC(=O)c2ccc(Br)cc2)c1 2517539 CGPLCVDGDPGJCC-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB CCn1nc(C)c2c(C(F)(F)F)cc(-c3cccs3)nc21 2732472 NWKXTIYCERLCHQ-UHFFFAOYSA-N 311.332 4.507 0 40 DJAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(F)cc1 3551865 QCJUPSZGGBIZOF-UHFFFAOYSA-N 307.324 4.870 0 40 DJAB Cc1cc2nc(/C=C/c3ccc4c(c3)OCCO4)sc2cc1C 6049024 DRGGJIXGAQUSJU-GQCTYLIASA-N 323.417 4.855 0 40 DJAB O=C(Nc1ccc(F)c(F)c1)c1ccc(-c2ccccc2F)o1 8304110 WKDNTMAZDPGODY-UHFFFAOYSA-N 317.266 4.616 0 40 DJAB COc1ccc2c(c1)CC[C@H]1[C@@H]3CC(C)(C)C(=O)[C@@]3(C)CC[C@@H]21 8618865 JNQVQWBUEKUMDX-NYUBLWNDSA-N 312.453 4.757 0 40 DJAB Cc1ccc2c(c1)S[C@H](CC(=O)c1ccccc1F)S2 16348207 OGVJMXRXQJAJQX-MRXNPFEDSA-N 304.411 4.931 0 40 DJAB CCC(C)(C)c1ccc(C[C@H](C)CN2C[C@H](C)O[C@@H](C)C2)cc1 31260966 MQHLMHIZUIDKOO-BZSNNMDCSA-N 317.517 4.662 0 40 DJAB biogenic,in-vitro Cc1ccc(OCCCn2c(C3CC3)nc3ccccc32)cc1 39907711 IANWUBSHTBWKPU-UHFFFAOYSA-N 306.409 4.691 0 40 DJAB Cc1cc(C)c(NC(=O)N(C)CCCc2ccccc2)c(C)c1 40105475 QMGKWNJCRQQDJA-UHFFFAOYSA-N 310.441 4.708 0 40 DJAB CC[C@H](C)c1ccc2oc(-c3ccc(-n4cnnc4)cc3)nc2c1 40542229 HPFAHJDVJMBTQR-ZDUSSCGKSA-N 318.380 4.589 0 40 DJAB Cc1cc(F)ccc1NC(=O)Nc1ccccc1C(F)(F)F 51354240 LHSVLRHLKMXRHQ-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB Cc1ccc(F)c(NC(=O)Nc2ccccc2C(F)(F)F)c1 51354255 ROQFZAWCAXNDJF-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB CC(C)Oc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1 72211925 LSVOUMGKWYJREO-IBGZPJMESA-N 310.441 4.596 0 40 DJAB CC(C)c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 72331648 CQXHBKYMBPQGEY-UHFFFAOYSA-N 321.342 4.759 0 40 DJAB C[C@@H](CCO)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 77257462 MCHQEVJMCLOQAZ-NLPMXTIOSA-N 310.522 4.779 0 40 DJAB biogenic,in-vitro Cc1ccc(CNCc2cccc(OCC(F)(F)F)c2)c(C)c1 97465651 FDGSRORLZSVTOQ-UHFFFAOYSA-N 323.358 4.534 0 40 DJAB COC(=O)/C=C/c1cccc(OCc2cccc3ccccc23)c1 216897232 WLXBTGPKUMOWJD-OUKQBFOZSA-N 318.372 4.605 0 40 DJAB CCc1ccc(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1 223002292 PKUQTWTXGOWWFH-INIZCTEOSA-N 321.464 4.548 0 40 DJAB O=C(O)c1ccc2[nH]c(-c3cccc4c(Cl)cccc34)nc2c1 226236756 VMWZGFUPAVHMFB-UHFFFAOYSA-N 322.751 4.735 0 40 DJAB CC/C=C/C/C=C/C/C=C\C/C=C/C=C\[C@@H](O)CCCC(=O)O 299888334 FTAGQROYQYQRHF-XUGVAKRTSA-N 318.457 4.964 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1ocnc1-c1ccccc1 1530468046 GITJIBPPQPEQLE-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB Cc1cccc(C(=O)c2cccc(CN3CCCCC3)c2)c1C 2515011 FHIQJOWGIKARCW-UHFFFAOYSA-N 307.437 4.520 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CN2C(=S)Nc2ccc(Cl)cc2)C1 3308542 JKNGTNSPXUZZEM-YOEHRIQHSA-N 322.905 4.937 0 40 DJAB C[C@H](O)c1ccc(-c2ccc(CNC3CCCCCC3)o2)cc1 7541185 KPOAHTSJLMCZDW-HNNXBMFYSA-N 313.441 4.812 0 40 DJAB CCOc1cccc(CN[C@H](C)CC)c1OCc1ccccc1 8326031 QAXQJYJQEFHHPL-MRXNPFEDSA-N 313.441 4.552 0 40 DJAB Cc1sc2nc(-c3ccccc3)[nH]c(=O)c2c1-c1ccccc1 8855199 WRQGXUHVNOAJCE-UHFFFAOYSA-N 318.401 4.627 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1cc(C)cc(C)c1 11637196 LSNHQDVQBUFBTO-LJQANCHMSA-N 311.425 4.716 0 40 DJAB Cc1nc2ccccc2nc1COc1ccc(Cl)cc1Cl 16265348 LMLYODCKADPINU-UHFFFAOYSA-N 319.191 4.824 0 40 DJAB CCCC[C@H](CC)COCC(N)COC[C@H](CC)CCCC 16893022 WZCCZANRAPTJPI-DFNIBXOVSA-N 315.542 4.780 0 40 DJAB Brc1cccc(CNc2cccc3cccnc23)c1 19903612 YMCZHVJMNWXCCT-UHFFFAOYSA-N 313.198 4.609 0 40 DJAB Cc1ccc([C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 36620324 GKKXQVGVHASYPH-BUMILGAPSA-N 323.480 4.875 0 40 DJAB CC[C@@H](NC(=O)Nc1ccccc1)c1ccccc1OC(F)F 40088371 KBSALYPKMNLGAE-CQSZACIVSA-N 320.339 4.561 0 40 DJAB On1c(-c2ccccc2)nc2cc(C(F)(F)F)c(Cl)cc21 43828048 DXHGWRBJOFUASE-UHFFFAOYSA-N 312.678 4.613 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1cc(C)ccc1C 408586579 OAWLQVZHWUPTTI-UHFFFAOYSA-N 303.789 4.608 0 40 DJAB C[Si](C)(C)C(F)(F)C(F)(F)Oc1ccc(Cl)cc1 1083804893 AYTQESJMEAAUCB-UHFFFAOYSA-N 300.755 4.824 0 40 DJAB Cc1ccc2cccc(Oc3ncnc4sc(C)c(C)c34)c2n1 38316 TZQGBSBKHOSTFV-UHFFFAOYSA-N 321.405 4.957 0 40 DJAB CCOc1ccc2nc(C)cc(Nc3ccc(OC)cc3)c2c1 71857 FACRZUIAGVXBJV-UHFFFAOYSA-N 308.381 4.694 0 40 DJAB Cc1cc(C)nc(SCn2c(=S)sc3ccccc32)n1 157495 USYBMPCKNTUCRW-UHFFFAOYSA-N 319.480 4.589 0 40 DJAB Cc1cccc(Oc2nc(-c3ccccn3)nc3ccccc23)c1 521142 NNBPTCAWASUKMR-UHFFFAOYSA-N 313.360 4.793 0 40 DJAB O=C(O)CCCCCCC(=O)c1cccc(Cl)c1Cl 2579923 VVMSJTCDRKXUJK-UHFFFAOYSA-N 303.185 4.601 0 40 DJAB Cc1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c(C)o1 3426236 NRZHRTCFWBYXFR-VIFPVBQESA-N 312.196 4.694 0 40 DJAB CC1CCN(Cn2c(-c3ccc(F)cc3)csc2=S)CC1 4783952 PNXMVCPYOCKBEK-UHFFFAOYSA-N 322.474 4.775 0 40 DJAB CCN(CC)C(=S)Oc1cc(Cl)c(Cl)cc1Cl 5064763 QQBXAKQJAJFIJG-UHFFFAOYSA-N 312.649 4.652 0 40 DJAB O=C(Nc1ccccc1)c1ccc(CN2CCCCCCC2)cc1 7016529 BGDLAQISEQKDBE-UHFFFAOYSA-N 322.452 4.705 0 40 DJAB Cc1cccc(-c2nc3cc(NC(=O)C(C)(C)C)ccc3o2)c1 9141296 IGGDZLBSDAPBQI-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB O=C(CCc1ccccc1Cl)Nc1ccc(F)c(Cl)c1 10457846 DZZFPWGMVHIRQU-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)Oc1ccccc1Cl 13709752 JNSHHIKKMSRATG-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CC(=O)Nc1ccc(CN[C@H](C)c2cccc3ccccc23)cc1 14092823 UWYCWLLVDGRFBS-OAHLLOKOSA-N 318.420 4.649 0 40 DJAB CCc1nn2c(c1-c1ccc(F)cc1)N=CC[C@H]2c1ccccc1 14607111 PJAMJKAYCICTPO-SFHVURJKSA-N 319.383 4.947 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(Cl)c2F)c(C)c1 16318550 WXLQQWYEXBLJAY-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(Cl)cc1 22528213 PJUKEPSRHZSMCJ-INIZCTEOSA-N 317.816 4.753 0 40 DJAB C[C@@H](NC(=O)[C@@H]1CCCc2ccccc21)c1cccc(Cl)c1 40058247 AQESSQZYXOTCLR-FZKQIMNGSA-N 313.828 4.637 0 40 DJAB O=C(Nc1ccc2oc(C3CC3)nc2c1)N1CCCCCCC1 44309343 KJHTUHPDAYHUEX-UHFFFAOYSA-N 313.401 4.503 0 40 DJAB Fc1cc(Br)ccc1OCc1ccccc1Cl 95915343 ACZADECECIOABL-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CC(C)Oc1ccccc1OCc1ccccc1Br 95915496 ZNWIXOPPBHNYNP-UHFFFAOYSA-N 321.214 4.815 0 40 DJAB CC(C)C[C@H](NC(=S)Nc1cccc(F)c1)c1ccccc1 225493174 IFSPNJIUACWTQU-KRWDZBQOSA-N 316.445 4.900 0 40 DJAB CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCCC)cc1 225743829 ALNDMIBMVIJPBA-LJQANCHMSA-N 321.461 4.789 0 40 DJAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccc(Cl)cc1 41388 ITQQXEQFJGRRTC-ZYHUDNBSSA-N 318.631 4.870 0 40 DJAB O=C(Oc1ccc(OCc2ccccc2)cc1)c1cccs1 323556 MWJOYNMEPZAMGM-UHFFFAOYSA-N 310.374 4.546 0 40 DJAB CSc1cc(C)n(-c2ccccc2C)c(=S)c1C(C)=O 344321 ZURLOOZWGXIFIQ-UHFFFAOYSA-N 303.452 4.748 0 40 DJAB O=C(Nc1cccnc1Cl)c1ccc(Oc2ccccc2)cc1 364187 BNKZDPRVAJTUNW-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB O=C(Oc1ccc2c(Br)cccc2c1)C1CCCC1 364975 ZMKNDYPLQCMGGP-UHFFFAOYSA-N 319.198 4.698 0 40 DJAB Cc1cc(SCc2ccccc2)cc(C)[n+]1Cc1ccccc1 1664747 WSDBJHYFPXHQNE-UHFFFAOYSA-N 320.481 4.932 0 40 DJAB CCCNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1 2752912 WEYBNQLMHRFKSI-UHFFFAOYSA-N 319.404 4.559 0 40 DJAB biogenic CCc1cccc(CC)c1NC(=O)CNc1cccc(Cl)c1 3376789 UDMGJCUUSVQMLC-UHFFFAOYSA-N 316.832 4.515 0 40 DJAB COc1ccc2oc(C(=O)Nc3cccc(C)c3C)c(C)c2c1 3561774 DNJMFCGUTARQTF-UHFFFAOYSA-N 309.365 4.619 0 40 DJAB CCCCCC[C@@H]1OC[C@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C 4027014 AJARVPVQKHTUGJ-OMZCVMJRSA-N 322.489 4.753 0 40 DJAB biogenic CCc1cc2cc(C(=O)Nc3ccccc3OC)sc2s1 6555747 VCROWHCLLSIURF-UHFFFAOYSA-N 317.435 4.786 0 40 DJAB CCCCNCc1cc(Cl)ccc1OCc1ccccc1F 7261666 YFXQRFNOWFQZDS-UHFFFAOYSA-N 321.823 4.948 0 40 DJAB Cc1ccc(NC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c(C)c1 13000593 FXEXZWNTVZSQAV-UHFFFAOYSA-N 324.424 4.540 0 40 DJAB Cc1ccc(F)c(NC(=S)Nc2cc(Cl)ccc2C)c1 13840275 YIECKPZMZDYICD-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1ccc(CN(Cc2ccccc2)Cc2ccncc2)cc1C 13989197 AIWOELRTVCUTKT-UHFFFAOYSA-N 316.448 4.901 0 40 DJAB CCCCc1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 14397537 VUZVLKGBWMNDRT-AWEZNQCLSA-N 315.388 4.574 0 40 DJAB CSc1ccccc1C(=O)N[C@H](CC(C)C)c1ccccc1 22515242 QAPAHTXNHWFDGS-QGZVFWFLSA-N 313.466 4.926 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)N(C)[C@@H]1CCc2ccccc21 40099233 FVPSWBWXQWESBW-QGZVFWFLSA-N 314.816 4.800 0 40 DJAB Cc1csc(N(C(=O)[C@H]2C[C@@H]2c2ccco2)c2ccccc2)n1 58202866 VZACLCGCPBLUHB-GJZGRUSLSA-N 324.405 4.513 0 40 DJAB Cc1c(Cl)cccc1C(=O)CC1(CC(=O)O)CCCCC1 95634070 YKSRMZVSKNOEHF-UHFFFAOYSA-N 308.805 4.646 0 40 DJAB Fc1cc(Br)ccc1OCc1ccc(Cl)cc1 95915352 CVHGYPYVEACBOU-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CCOc1ccccc1NC(=O)CCc1cccc2ccccc12 222658457 XCWHBGAWBUHHNU-UHFFFAOYSA-N 319.404 4.810 0 40 DJAB CCCCOc1c(C)cc(NC(=O)[C@@](C)(CCC)OC)cc1C 225613553 HFHXTXFYHYYZRI-LJQANCHMSA-N 321.461 4.626 0 40 DJAB Cc1cc(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C 225639232 QNINOTXWEIJKIL-UHFFFAOYSA-N 307.315 4.883 0 40 DJAB CC(C)c1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1 408676108 FJGUCQKJYKATMS-UHFFFAOYSA-N 308.425 4.663 0 40 DJAB CCc1cccc2c(C=O)cn(CCCOc3ccc(C)cc3)c12 409206479 KALMOWSWCXWRED-UHFFFAOYSA-N 321.420 4.794 0 40 DJAB O=C(NCc1cc(-c2ccco2)cs1)c1ccccc1Cl 1775968763 UXZAWKOHHLTATP-UHFFFAOYSA-N 317.797 4.592 0 40 DJAB Oc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1 148657 MYLKFQIETCATAW-UHFFFAOYSA-N 319.389 4.808 0 40 DJAB CC(C)C(=O)N(c1ccccc1)[C@@H]1C[C@H](C)Nc2ccccc21 332739 KLNRFEANOBVSAV-HNAYVOBHSA-N 308.425 4.621 0 40 DJAB CCOc1ccc(-c2nc3n(c2-c2ccccc2)CCC3)cc1 390315 FVFGHGUGTDOJHV-UHFFFAOYSA-N 304.393 4.562 0 40 DJAB Cc1ccc2nc(SCC(=O)Nc3ccccc3)c(C)cc2c1 420908 FVBDSQPPNJUGTL-UHFFFAOYSA-N 322.433 4.582 0 40 DJAB c1ccc(CNCc2ccc(OCc3ccccc3)cc2)cc1 2380305 UDWWEWUMDPELDN-UHFFFAOYSA-N 303.405 4.555 0 40 DJAB Cc1ccc(Nc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1 3200403 RJHNDSAYYBJBFJ-UHFFFAOYSA-N 309.756 4.919 0 40 DJAB Cc1ccsc1C(=O)Oc1ccc(OCc2ccccc2)cc1 3343282 OMMRFOSSYRMGKX-UHFFFAOYSA-N 324.401 4.855 0 40 DJAB CCOc1ccc(-c2oncc2-c2ccc(Cl)cc2)c(O)c1 5428128 NKDCELVENMVKNI-UHFFFAOYSA-N 315.756 4.766 0 40 DJAB O=C(Nc1ccc(F)cc1)[C@@H](Nc1ccccc1)c1ccccc1 5934844 KRJDUTPORWDQEU-IBGZPJMESA-N 320.367 4.618 0 40 DJAB O=C(Cc1c[nH]c2ccccc12)Nc1cccc(Cl)c1Cl 8395549 WGZXMZQGJARYBG-UHFFFAOYSA-N 319.191 4.656 0 40 DJAB CCCCN1C(=O)c2ccccc2[C@@H]1c1cn(C)c2ccccc12 9355457 OYLTTYYMURFJCC-HXUWFJFHSA-N 318.420 4.524 0 40 DJAB CC(C)NCc1cc(Cl)ccc1OCc1ccccc1F 10436032 MLKVXTXIVHXSDU-UHFFFAOYSA-N 307.796 4.556 0 40 DJAB Cc1ccccc1[C@@]1(O)C[C@@H](c2ccccc2)Oc2ccccc21 38337964 AKWDRVIKOPGSCC-VXKWHMMOSA-N 316.400 4.755 0 40 DJAB Cc1nc(CN[C@H](C)c2ccc(Cl)c(Cl)c2)cs1 58153254 GVDMYSZBWLLPGR-MRVPVSSYSA-N 301.242 4.609 0 40 DJAB Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=O)[C@H]2C)cc1 95481294 ORKDRKWSOGIHNW-WOUAJJJCSA-N 307.437 4.530 0 40 DJAB Cc1c(Cl)cccc1Nc1ccc(N)cc1C(=O)OC(C)C 225472522 DJURJDOTUQUTPU-UHFFFAOYSA-N 318.804 4.539 0 40 DJAB CCOC1(C(=O)Nc2ccc(OC(C)C)cc2)CCCCCC1 225710755 SKWLEPPNNSVHNV-UHFFFAOYSA-N 319.445 4.542 0 40 DJAB Cc1cc2nnc(SCc3ccccc3F)n2c2ccccc12 87400 IZNIDVBNZMLBJL-UHFFFAOYSA-N 323.396 4.622 0 40 DJAB Cc1ccnc(N[C@@H](c2ccco2)c2c(C)[nH]c3ccccc23)c1 90355 WHGGMAVCKNYMNJ-FQEVSTJZSA-N 317.392 4.974 0 40 DJAB CCOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 113336 MCLQZAOFPDFYKV-UHFFFAOYSA-N 318.678 4.796 0 40 DJAB Cc1ccc(-c2csc(NC(=O)Oc3ccccc3)n2)cc1 142493 NUMQEFOHRMPDNE-UHFFFAOYSA-N 310.378 4.729 0 40 DJAB CCCCCCc1cc2c3c(c(=O)oc2cc1OCC)CCC3 1750792 QTQPOCUXZXONFF-UHFFFAOYSA-N 314.425 4.803 0 40 DJAB C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)c1ccc(F)cc1 3345883 HZSCDPKGUHFYRR-VIFPVBQESA-N 312.171 4.624 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 3548693 XYLBADMGIDWYBP-ZDUSSCGKSA-N 317.816 4.617 0 40 DJAB CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 4783301 LLYZBWQKINZAKR-UAMJIQGISA-N 320.517 4.531 0 40 DJAB biogenic,in-vitro Cc1cc(C)c(NC(=O)c2nc(Cl)ccc2Cl)c(C)c1 14137459 BFPAWUGWWKRLRS-UHFFFAOYSA-N 309.196 4.566 0 40 DJAB CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1 20616562 LXZABDZIFWMVDY-KBPBESRZSA-N 309.335 4.667 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](CC)Oc1cccc(C)c1C 30755948 AXQIUUZDFULUGD-GOSISDBHSA-N 311.425 4.662 0 40 DJAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1Cl 30757332 YFQQLRYETNSIPS-INIZCTEOSA-N 317.816 4.753 0 40 DJAB Cc1cc2cc(NC(=O)/C=C/c3ccc([C@@H]4C[C@H]4C)o3)ccc2[nH]1 40081334 SSHCAGAIFOHMOQ-CHVYKXLUSA-N 320.392 4.845 0 40 DJAB CC[C@@H](C)Cn1c(COc2cccc(OC)c2)nc2ccccc21 40234501 FKQYPUZUDSWSJT-OAHLLOKOSA-N 324.424 4.670 0 40 DJAB O=C(c1c[nH]c2ccccc12)[C@@H](NC1CCCC1)c1ccccc1 57392046 JTHWPXMACDTQMJ-FQEVSTJZSA-N 318.420 4.624 0 40 DJAB C[C@H]1CCCCN1C(=O)Nc1ccccc1COc1ccccc1 89929733 APZBMGPXJABOOK-INIZCTEOSA-N 324.424 4.672 0 40 DJAB CC[C@H](NC(=O)CCc1ccc(Cl)cc1)c1ccc(C)cc1 225306500 LBZYNQNZSOYYCU-SFHVURJKSA-N 315.844 4.849 0 40 DJAB CC[C@@H](NC(=S)Nc1ccc(F)cc1)c1ccc(C)cc1C 225714542 FCUITADHOMIVLY-QGZVFWFLSA-N 316.445 4.880 0 40 DJAB Fc1cc(Cl)cc(OCOc2cc(F)cc(Cl)c2)c1 2362803837 RHXJACGXIMQOAO-UHFFFAOYSA-N 305.107 4.687 0 40 DJAB COc1ccc(/C=C/C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 510563 RLSBQWGZUNYVDY-QPJJXVBHSA-N 322.191 4.654 0 40 DJAB Cc1ccc(OCCn2cc(C(=O)C(C)C)c3ccccc32)cc1 560878 QRQBJZIWAHBUSM-UHFFFAOYSA-N 321.420 4.867 0 40 DJAB CCCSc1nc(SCCC)c2c3c([nH]c2n1)CCCC3 2277035 IJUPUMYULNNXMX-UHFFFAOYSA-N 321.515 4.841 0 40 DJAB O=C(Nc1ccc2sccc2c1)c1ccc2ncsc2c1 4088537 XQYZCGAHKPYQSG-UHFFFAOYSA-N 310.403 4.763 0 40 DJAB Fc1ccc(CNc2c(-c3ccccc3)nc3ccccn23)cc1 4848421 VYMDBEBORLBIQD-UHFFFAOYSA-N 317.367 4.753 0 40 DJAB O=C(Nc1cccc(Cl)c1)N1CCCCc2ccccc21 6668191 ZRDIFSCRCUSQCA-UHFFFAOYSA-N 300.789 4.715 0 40 DJAB Cc1ccccc1NC(=O)c1cc(-c2ccc(Cl)cc2)on1 11915675 VZWVRYBWYRRTMJ-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB CC(C)[C@@]1(C)Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 12192856 BGYJVBKCKPBIKZ-UYAOXDASSA-N 306.409 4.602 0 40 DJAB Clc1cccc2[nH]c(-c3ccc(Br)cc3)nc12 20156682 OZSTWKRRMVHNKH-UHFFFAOYSA-N 307.578 4.646 0 40 DJAB Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 28807074 RNAPSCWJODCTBP-UHFFFAOYSA-N 315.829 4.726 0 40 DJAB CCN(Cc1ccccc1)C(=O)Nc1ccc(C)c2ncccc12 40104668 RRMZVCOIGZWDMY-UHFFFAOYSA-N 319.408 4.597 0 40 DJAB Cc1ccc(C)c([C@@H](C)N[C@H](C)c2nnc(-c3ccccc3)o2)c1 40468536 PCUZXESFAKORAE-HZPDHXFCSA-N 321.424 4.765 0 40 DJAB Clc1cc(-c2ccccc2)ccc1OCC[C@@H]1CCCNC1 42770749 YGKGOISTVBFIEP-HNNXBMFYSA-N 315.844 4.776 0 40 DJAB COc1cc(Cl)c(C)cc1NC(=O)Nc1ccc(C)c(C)c1 51354192 JDGDPOIXBBGZIX-UHFFFAOYSA-N 318.804 4.918 0 40 DJAB Clc1ccc(-c2ccnc(Cl)c2Br)cc1 90487209 XZSIOFHVFHQGGH-UHFFFAOYSA-N 302.986 4.818 0 40 DJAB CC(C)[Si](c1c(F)ccc(C(=O)O)c1F)(C(C)C)C(C)C 195999569 VLIDQEQBDMJSCT-UHFFFAOYSA-N 314.448 4.549 0 40 DJAB CCCCN(CCCC)C(=O)c1ccc2nc(Cl)sc2c1 225978009 CTWQZCADQTXZHD-UHFFFAOYSA-N 324.877 4.992 0 40 DJAB CC(C)CNC(=O)c1ccc(CSCc2ccccc2)cc1 408784563 UTXXRDJKVPTNIQ-UHFFFAOYSA-N 313.466 4.506 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1cc2ccccc2o1 282249 VXOAIWZPNNONCX-UHFFFAOYSA-N 306.148 4.992 0 40 DJAB Cc1ccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1 364593 ZKXUILHFCKEYRF-LLVKDONJSA-N 324.207 4.708 0 40 DJAB Cc1ccc2c(-c3oc4ccc(F)cc4c3C)cc(=O)oc2c1 489918 WQFZYPGEJNINJU-UHFFFAOYSA-N 308.308 4.962 0 40 DJAB biogenic O=C1CCC(/C=C/c2ccccc2)=NN1Cc1ccccc1Cl 1383002 CNUKJAQIUYMNAS-ZHACJKMWSA-N 324.811 4.532 0 40 DJAB CSc1ccccc1NC(=O)c1ccc(Cl)cc1Cl 5662262 FXSWVABTUDYMMF-UHFFFAOYSA-N 312.221 4.968 0 40 DJAB O=C1Nc2ccc(Cl)cc2/C1=C/c1cccc2ccccc12 6509710 CVKKDXATCDROLA-YVLHZVERSA-N 305.764 4.986 0 40 DJAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 9232435 ORNBQBCIOKFOEO-DTGNRIQCSA-N 316.485 4.515 0 40 DJAB biogenic,in-vivo CCCOc1ccccc1C(=O)Nc1ccc(C)c(Cl)c1 14036510 OHWOIKYWSZDJDM-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB O=C(/C=C/c1ccc(Cl)s1)Nc1cccc2ncccc12 14349790 VMKDRDDNACGSRW-VQHVLOKHSA-N 314.797 4.602 0 40 DJAB COc1ccccc1NC(=O)N(C)[C@H](C)c1cc2ccccc2o1 23016008 JBWWQALPAUSTIO-CYBMUJFWSA-N 324.380 4.666 0 40 DJAB Cc1ccccc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 29828202 FRUAPJDRGWPPIT-QGZVFWFLSA-N 306.409 4.516 0 40 DJAB O=C(c1cc(F)c(F)c(F)c1)c1cc(Cl)ccc1Cl 55200039 SVDZGOFTIAFSPR-UHFFFAOYSA-N 305.082 4.642 0 40 DJAB Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(OC(C)C)cc2)c1 59351414 AWXYGMWHISMJRV-INIZCTEOSA-N 311.425 4.582 0 40 DJAB Cc1ccc(-c2nc(CN3CCC[C@H]3c3ccc[nH]3)co2)c(C)c1 65565557 YWNJZQUCXXOBBG-IBGZPJMESA-N 321.424 4.624 0 40 DJAB O=C(OCc1ccccc1)N1CCCC[C@@H]1c1ccsc1 72221704 JECHQGWXYLFROY-MRXNPFEDSA-N 301.411 4.612 0 40 DJAB CCCCC(=O)c1ccc(Br)c(C(F)(F)F)c1 164720382 YKSDRBUUUKMILT-UHFFFAOYSA-N 309.125 4.841 0 40 DJAB C[C@@H]1CCCCN1Cc1ccc2oc(-c3ccccc3)nc2c1 216789020 GCSSQWKQHGWEIV-OAHLLOKOSA-N 306.409 4.869 0 40 DJAB CSc1ccccc1C(=O)N[C@@H](C)c1cc(C)c(C)cc1C 223403201 NECOVJSXUHHUSE-HNNXBMFYSA-N 313.466 4.825 0 40 DJAB Cc1ccc([C@@H](NC(=S)Nc2ccccc2)C(C)C)c(C)c1 225762857 MFPQZSIJURPCJH-SFHVURJKSA-N 312.482 4.987 0 40 DJAB Cc1cc(Oc2cncc([C@H]3CCCN3)c2)cc(C)c1Cl 2037873600 ZHDIIMYOLDXDOJ-MRXNPFEDSA-N 302.805 4.569 0 40 DJAB CC(=O)OCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21 502561 WOJFSNKACSGJOA-UHFFFAOYSA-N 322.191 4.664 0 40 DJAB CCC[C@H](C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1 3325705 JSDATFXKJAGASS-LBPRGKRZSA-N 307.315 4.626 0 40 DJAB COc1ccc(C)cc1NC(=O)c1ccc(-c2ccccc2)cc1 4699024 CZADYRXMLYZBLG-UHFFFAOYSA-N 317.388 4.923 0 40 DJAB C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(C(C)(C)C)cc1 6586166 DULPRVWMMKSRBA-PUTQOBSOSA-N 324.468 4.586 0 40 DJAB Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)nc1C 12926640 FUUSBDSJXLEGJE-UHFFFAOYSA-N 320.367 4.757 0 40 DJAB Cc1ccc(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2cccs2)cc1 13227033 OENDGJNEVQBKKK-ALOPSCKCSA-N 311.450 4.607 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(Cl)cc2)c(C)c1 20492735 SMUUYRSIKQUTIW-XKOZXHHJSA-N 313.828 4.847 0 40 DJAB CC(C)Cc1ccc([C@H](C)c2n[nH]c(=S)n2C(C)C)cc1 28295959 SCUXKLDMYQIYIM-ZDUSSCGKSA-N 303.475 4.872 0 40 DJAB Cc1nn(-c2ccccc2)c(O)c1Sc1ccc(Cl)cc1 100301688 HCUBXMFYIKLIRK-UHFFFAOYSA-N 316.813 4.691 0 40 DJAB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2C[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 102804939 SANYBHKIPWUEOR-FXFXMUENSA-N 316.485 4.659 0 40 DJAB CCCn1c(C)c(C=O)c2cc(OCc3ccccc3)ccc21 217774022 MWRINPLZVYKGSB-UHFFFAOYSA-N 307.393 4.751 0 40 DJAB Cc1cc(C)c2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1 226293931 RTOBOARUXPZFNR-UHFFFAOYSA-N 313.225 4.807 0 40 DJAB CCOC(=O)c1c(C)oc2ccc(OCc3ccccc3C)cc12 83691 BLQYSEJDSJFFDR-UHFFFAOYSA-N 324.376 4.805 0 40 DJAB biogenic Cc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1Cl 133702 YCRJRKZLFQPWKH-VQHVLOKHSA-N 306.192 4.954 0 40 DJAB Clc1ccc(OCCCSc2nc3ccccc3[nH]2)cc1 1926973 QBSHKYCNLOXFLR-UHFFFAOYSA-N 318.829 4.778 0 40 DJAB CCCCCC[C@H]1OC[C@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C 3174472 AJARVPVQKHTUGJ-CVYSASLGSA-N 322.489 4.753 0 40 DJAB OCCC[C@H]1CCCCN1[C@H](Cc1ccccc1)c1ccccc1 4777650 MZJAOMVBIUPVTP-FGZHOGPDSA-N 323.480 4.597 0 40 DJAB Cc1ccc([C@@H]2N=C(O)c3c(sc4c3CC[C@@H](C)C4)N2)s1 6450232 CXYAGORFWUVSEQ-XLKFXECMSA-N 318.467 4.672 0 40 DJAB Cc1c(C(=O)N2CCC[C@@H]3CCCC[C@H]32)oc2ccc(F)cc12 7780427 QGASLFWZBYARGC-XJKSGUPXSA-N 315.388 4.675 0 40 DJAB CN(Cc1ccsc1)C(=O)c1cccc(Oc2ccccc2)c1 12868559 TZGBHXKXRAYVNM-UHFFFAOYSA-N 323.417 4.813 0 40 DJAB Cc1cccc(C)c1NC(=O)Cc1csc(-c2ccccc2)n1 14118396 KEOLZDIIBMDRQG-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB Cc1cc(C)n(-c2nc3c(-c4ccccc4)cccc3s2)n1 26508230 MFEXRCFABBUSKV-UHFFFAOYSA-N 305.406 4.766 0 40 DJAB O=C(Nc1c(Cl)cccc1Cl)c1cc(F)ccc1F 28211029 BOPXQVNMQPQBOG-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB COc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 30869236 JXZWJKCTAHBHGV-IXDOJHRFSA-N 323.436 4.612 0 40 DJAB O=C(c1cccc(-c2nc3ccccc3s2)c1)N1CCCCC1 41127503 CTVUWINXOFSYFG-UHFFFAOYSA-N 322.433 4.589 0 40 DJAB Cc1cc(Sc2ccccc2)ncc1C(=O)c1ccccc1 72223179 AJNCFBVZEVQOAT-UHFFFAOYSA-N 305.402 4.772 0 40 DJAB Cc1cc(C)c2oc(Cc3ccc(Br)cc3)nc2c1 73638717 KWFZWNATWOJTRM-UHFFFAOYSA-N 316.198 4.798 0 40 DJAB COc1ccc(NC(=O)C(C)(C)Cc2ccc(C)cc2)c(C)c1 225943027 BFTYCSRZICHTMZ-UHFFFAOYSA-N 311.425 4.519 0 40 DJAB Cc1ccc(NC(=O)c2ccc(-c3nc(C)sc3C)cc2)cc1 408579211 DSKGGJZBCPTPTG-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB CC(C)[C@H](C(=O)Nc1cncc2ccccc12)c1ccccc1 536254926 VYBYVTAKMFCSEQ-IBGZPJMESA-N 304.393 4.613 0 40 DJAB Fc1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)cc1 38319 NFAGZEUPUMFYSJ-UHFFFAOYSA-N 321.399 4.816 0 40 DJAB O[C@H](C[C@H](Nc1ccccc1)c1ccccc1)c1ccccc1 977149 UTTCNVQWHANTRK-LEWJYISDSA-N 303.405 4.964 0 40 DJAB COc1cccc(CCC(=O)c2ccc(Cl)cc2Cl)c1 2516530 OBCRQEFXPWRJMM-UHFFFAOYSA-N 309.192 4.818 0 40 DJAB COc1ccccc1NC(=O)CSc1ccc2ccccc2c1 3382594 ZZASJGOTIUFLAL-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB CC[C@@H](O)c1cc(Cl)ccc1NC(=O)c1ccccc1Cl 4733168 LOXYQSWFXSVHEQ-OAHLLOKOSA-N 324.207 4.689 0 40 DJAB O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CC1(Cl)Cl 6215552 HYXWLTOLJUKVKW-AWEZNQCLSA-N 322.191 4.611 0 40 DJAB c1nc(NC2CCCCCCC2)c2c3c(sc2n1)CCC3 6510300 GKEFPDBEWLSFRT-UHFFFAOYSA-N 301.459 4.705 0 40 DJAB CCOc1ccc(Oc2ccccc2NC(=O)c2ccco2)cc1 6790797 FNWKFLCGJZUERC-UHFFFAOYSA-N 323.348 4.723 0 40 DJAB CCN(CC)C(=O)N1c2ccccc2C[C@H](OC)c2ccccc21 6937692 ZZCNZSPQPSBPQR-IBGZPJMESA-N 324.424 4.530 0 40 DJAB CC[C@H](C)[C@@H](C(=O)Nc1ccc(F)c(F)c1F)c1ccccc1 12820937 QAFHJDDQIBEPEL-XHDPSFHLSA-N 321.342 4.872 0 40 DJAB Cc1ccccc1NC(=O)c1cccnc1Nc1ccccc1C 22072510 MXFBZAVRUPYQPB-UHFFFAOYSA-N 317.392 4.694 0 40 DJAB CCN(C(=O)c1cc(C)n(Cc2ccccc2)c1C)C1CCCC1 84761152 UIOQTVKISDNJMX-UHFFFAOYSA-N 324.468 4.558 0 40 DJAB Cc1ccc(CSCC(=O)NC(C)(C)CC(C)(C)C)cc1 223399019 FLZOAPACPMBPOF-UHFFFAOYSA-N 307.503 4.559 0 40 DJAB Cc1ccc(S[C@@H](Cc2cccc(Cl)c2C)C(=O)O)cc1 225072115 NVPLKTUZVFVMMQ-INIZCTEOSA-N 320.841 4.745 0 40 DJAB CC[C@@H](NC(=O)c1ccc(Cl)cc1F)c1ccccc1C 225079639 QRPPBCSBITZMTO-MRXNPFEDSA-N 305.780 4.669 0 40 DJAB COc1ccccc1-c1ccc([C@H](C)NC[C@H](C)SC)cc1 537948506 PSCKGSSKVGMVDU-GJZGRUSLSA-N 315.482 4.764 0 40 DJAB C/C=C/C(=O)N1c2ccccc2C[C@H]1c1c(C)[nH]c2ccccc12 1722221 SQZKHGHFIOLGIP-FOZGUINQSA-N 316.404 4.683 0 40 DJAB COc1cc(Cl)c(C)cc1NC(=O)C[C@H](C)c1ccccc1 2625367 DEOAQVFMDXLVNN-LBPRGKRZSA-N 317.816 4.789 0 40 DJAB Cc1cc(Cl)ccc1OCCCC(=O)N1[C@H](C)CCC[C@H]1C 2795815 HTIJBXMCUJQFTH-HUUCEWRRSA-N 323.864 4.597 0 40 DJAB Cc1nc(-c2cccc(NC(=O)/C=C/c3ccccc3)c2)cs1 4393861 POCJICDYLNLFEP-ZHACJKMWSA-N 320.417 4.770 0 40 DJAB Cc1oc2ccc(O)cc2c1C(=O)Nc1ccc(C(C)C)cc1 4426133 NSNJAFLRVOSWAY-UHFFFAOYSA-N 309.365 4.823 0 40 DJAB O=C(Nc1ccccc1)N(C1=NCCC1)c1ccc(Cl)cc1 4570539 OCPJZJVNQCRJEA-UHFFFAOYSA-N 313.788 4.571 0 40 DJAB CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2 4720781 AYDJDNNMKHXZOQ-HOJAQTOUSA-N 316.441 4.611 0 40 DJAB biogenic,in-vitro O=C(Nc1ccccc1)[C@@H](Cc1ccccc1)c1ccccc1 4897598 UPZATUNWZGUZHA-FQEVSTJZSA-N 301.389 4.652 0 40 DJAB Clc1ccc(Cc2ccccc2O[C@@H]2CCCCO2)cc1 4900749 CSULNJCIENWSPD-GOSISDBHSA-N 302.801 4.836 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)Cn1c(C)cc2ccccc21 6714546 DYWRUQGGTHPNRT-UHFFFAOYSA-N 312.800 4.550 0 40 DJAB c1ccc(-c2nnc(CSc3ccc4c(c3)CCC4)o2)cc1 7080926 DLABRJNJUDQGPY-UHFFFAOYSA-N 308.406 4.518 0 40 DJAB Cc1ccc(-c2cc(C(=O)Nc3c(C)cccc3C)no2)cc1F 11916780 HAFSGQABFIYFQL-UHFFFAOYSA-N 324.355 4.658 0 40 DJAB CC(C)c1ccc(Oc2ccc(Br)cc2N)cc1 14631023 MITKRIRHKGKYIF-UHFFFAOYSA-N 306.203 4.947 0 40 DJAB FC(F)(F)c1cccc(Oc2ccc(Br)cc2)n1 20358029 NXNINSYTRHJREQ-UHFFFAOYSA-N 318.092 4.655 0 40 DJAB in-vitro CCc1ccc(NC(=O)[C@@H](CC)Oc2cccc(C)c2C)cc1 20481613 RDQFCKJXPLCBBM-GOSISDBHSA-N 311.425 4.662 0 40 DJAB CCCNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 25425630 WCQZUEHPYUSZPJ-UHFFFAOYSA-N 307.315 4.512 0 40 DJAB C[C@@H](NC(=O)c1ccccc1Cl)c1ccc(-n2cccc2)cc1 28303854 NJXLPSYRRNGJQN-CQSZACIVSA-N 324.811 4.622 0 40 DJAB Fc1cccc(F)c1-c1csc(-c2ccnc(Cl)c2)n1 89262225 GHRLJXFKMXOROV-UHFFFAOYSA-N 308.740 4.804 0 40 DJAB CC(C)c1ccc(CCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 103157538 NPMXTMBNFFXVEW-LWCVALJOSA-N 313.485 4.684 0 40 DJAB CCSc1ccccc1C(=O)NCc1cccc2ccccc12 222878859 IDRKJHBUAKFAOG-UHFFFAOYSA-N 321.445 4.882 0 40 DJAB CC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc(C)cc1 225629997 SDSMOUJEDLAZMG-FQEVSTJZSA-N 307.437 4.755 0 40 DJAB CC[C@H](C)c1ccc(NC(=O)c2cc3ccccc3c(=O)o2)cc1 204803 HWULAQLGOBYGGT-ZDUSSCGKSA-N 321.376 4.559 0 40 DJAB Fc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 485169 QQYCLUGYWMNLBZ-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1F 2763507 WEURSKHFJVKJSX-ZDUSSCGKSA-N 315.388 4.529 0 40 DJAB CCc1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C 3557600 XCPOCZUAOUWQKJ-ZDUSSCGKSA-N 317.816 4.617 0 40 DJAB O=C(Nc1ccc(F)c(F)c1)c1ccc(-c2ccccc2)cc1 4576120 VMSJEWWXDWMIGZ-UHFFFAOYSA-N 309.315 4.884 0 40 DJAB CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 4720779 AYDJDNNMKHXZOQ-YZGWKJHDSA-N 316.441 4.611 0 40 DJAB biogenic,in-vitro Clc1ccc2oc(SC[C@H]3CC3(Cl)Cl)nc2c1 4740829 MOEDRUHBAJCCSX-ZCFIWIBFSA-N 308.617 4.767 0 40 DJAB CCn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1 5478725 DSWZKQYTMFGYJW-UHFFFAOYSA-N 309.438 4.566 0 40 DJAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCC1=CCCCC1 8040945 GNPKMMXOCYNBER-QGZVFWFLSA-N 321.848 4.504 0 40 DJAB O=C(/C=C/c1ccc(Cl)s1)Nc1ccc(Cl)cc1F 11425583 IJTUXOYEQFCRBJ-ZZXKWVIFSA-N 316.184 4.846 0 40 DJAB Cc1ccc(C)c(Nc2cc(C)nc(-c3ccccc3O)n2)c1 13121816 PVDLWJJPWMLVQS-UHFFFAOYSA-N 305.381 4.518 0 40 DJAB Cc1ccc(CNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 13747973 ZFLCFAOCCSDTFU-UHFFFAOYSA-N 324.371 4.500 0 40 DJAB Cc1ccc(SCC(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1 16484101 OGPWIPKPFZIIMM-MRXNPFEDSA-N 313.466 4.581 0 40 DJAB COc1ccccc1O[C@@H](C)CNc1cc(Cl)ccc1C 19738081 KFXJDVAGDXKSBZ-ZDUSSCGKSA-N 305.805 4.536 0 40 DJAB C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)N(Cc2ccccc2)C2CC2)o1 31087253 VULXMQLMKLSIHU-DJERARLCSA-N 321.420 4.607 0 40 DJAB Cc1ccc(F)cc1NC(=S)Nc1cccc(Cl)c1F 71760641 KZTVOUAPEFCFJZ-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB O=C(c1csc2ccccc12)N1CC[C@H](c2ccccc2)C1 84525536 UTFWTIKZGKLVMW-HNNXBMFYSA-N 307.418 4.531 0 40 DJAB CC(C)COc1ccc(-c2csc(Br)n2)cc1 85390137 NFRKBRIJWLNYAC-UHFFFAOYSA-N 312.232 4.607 0 40 DJAB CCO[C@@](C)(CC)C(=O)Nc1cc(C)c(O[C@H](C)CC)c(C)c1 225686672 VGFBRRSQLPXPKR-BEFAXECRSA-N 321.461 4.624 0 40 DJAB Cc1ccc(-c2cccc(-c3c(O)cc(O)nc3Cl)c2)cc1 585090238 RKXCEJIUYCDDOZ-UHFFFAOYSA-N 311.768 4.789 0 40 DJAB Fc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 443100 BEJSSLGGYNPFMG-UHFFFAOYSA-N 308.234 4.562 0 40 DJAB CC(=O)c1sc2ccccc2c1OC(=O)c1ccc(C)cc1 503344 PZVGJWDNEZGHQF-UHFFFAOYSA-N 310.374 4.632 0 40 DJAB CCc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1 1291043 JKAULHONFWFBJL-UHFFFAOYSA-N 309.438 4.876 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=O)c1c(Cl)cccc1Cl 1435524 PNUIWRKNXBQGKB-SNVBAGLBSA-N 306.192 4.585 0 40 DJAB O=C(/C=C/c1ccc(F)cc1)Nc1c(Cl)cccc1Cl 5670402 BCJHKMOQOPYIPY-RMKNXTFCSA-N 310.155 4.784 0 40 DJAB CCCCCCC(=O)Nc1ccccc1SC(C)(C)C(=O)O 8732938 FASINUHTWPXJPS-UHFFFAOYSA-N 323.458 4.551 0 40 DJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(C)c1C 9141480 XVSCHIUXNWKDAF-UHFFFAOYSA-N 324.207 4.871 0 40 DJAB Sc1ncc(-c2ccc(Cl)cc2)n1CCc1ccccc1 13534960 MOGKTHBNLVQZGU-UHFFFAOYSA-N 314.841 4.735 0 40 DJAB S=C(Nc1ccc2c(c1)Cc1ccccc1-2)NC1CCCCC1 16306996 XOUMTZIYWZRSPX-UHFFFAOYSA-N 322.477 4.877 0 40 DJAB Cc1ccc(C)c([C@@H](C)N[C@@H](C)c2nnc(-c3ccccc3)o2)c1 40468531 PCUZXESFAKORAE-CVEARBPZSA-N 321.424 4.765 0 40 DJAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(F)cc1 44850372 JRBKWQAFAVXOHS-GOSISDBHSA-N 323.367 4.775 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)CCc2ccccc2Cl)cc1 224317285 FICXFLUVEJGRGT-CQSZACIVSA-N 315.844 4.712 0 40 DJAB CCCC[C@@H](CC)CNC(=O)c1ccc(OCC)c(Cl)c1 225116955 LPYICXCTFXEDRE-CYBMUJFWSA-N 311.853 4.685 0 40 DJAB FC(F)(F)c1cccc(Cc2ccc([C@@H]3CCCCN3)cn2)c1 257280007 OJBZZEJTYCHPMS-KRWDZBQOSA-N 320.358 4.506 0 40 DJAB CC(C)c1cc2c(c(C(C)C)c1)O[C@@](C)(c1ccccc1)NC2=O 585152516 WXLJHYCXJLPDHC-NRFANRHFSA-N 323.436 4.929 0 40 DJAB CCC(C)(C)c1ccc(C[C@@H](C)CN2C[C](C)O[C@H](C)C2)cc1 1560407435 BRRCHVWAHZWZDD-IAGOWNOFSA-N 316.509 4.825 0 40 DJAB C[C@@H]1CCc2c(sc3ncnc(N(C)C4CCCCC4)c23)C1 3255118 CFGITTMPHONTGO-GFCCVEGCSA-N 315.486 4.585 0 40 DJAB C[C@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)CC(=O)O 3846933 KHCCSRVJJDOANA-VQEGESQYSA-N 324.505 4.871 0 40 DJAB biogenic Cc1cc(C)c(CS(=O)Cc2c(C)cc(C)cc2C)c(C)c1 3847925 DMEZDWFBEINHTE-UHFFFAOYSA-N 314.494 4.986 0 40 DJAB biogenic CC[C@H](O)c1nc2ccccc2n1Cc1ccc2ccccc2c1 4911227 MTJADZJUNMPQAK-FQEVSTJZSA-N 316.404 4.681 0 40 DJAB CCCCN(C(=O)c1cc(C)nc2ccccc12)c1ccccc1 6880048 YYCBPPCCSBVEJX-UHFFFAOYSA-N 318.420 4.990 0 40 DJAB O=C(c1ccccc1)N1CCc2sccc2[C@H]1c1ccccc1 8115144 VANSUSTZFWDOIQ-LJQANCHMSA-N 319.429 4.536 0 40 DJAB Cc1ccc(C(C)(C)C)cc1S[C@@H](C(N)=O)c1ccccc1 12806370 KWEJPQDTZCYHTN-QGZVFWFLSA-N 313.466 4.611 0 40 DJAB c1ccc(CCOc2ccc(NCc3cccs3)cc2)cc1 19738283 BKJRXPAVQXEEEB-UHFFFAOYSA-N 309.434 4.982 0 40 DJAB O=C(c1ccc2ccccc2c1)N(Cc1ccccc1)C1CC1 31069181 BVMCBCGZZMYHKF-UHFFFAOYSA-N 301.389 4.645 0 40 DJAB O=C(CCc1ccccc1)Nc1ccc(OC2CCCC2)cc1 31245388 NIDGVRWXZHXZQR-UHFFFAOYSA-N 309.409 4.579 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)c1C 44900873 GWUNSXKHNAZGLZ-INIZCTEOSA-N 311.425 4.833 0 40 DJAB Cc1ccc(C)c(NC(=O)Nc2ccccc2C(F)(F)F)c1 51354205 SJHGHFGXOISULV-UHFFFAOYSA-N 308.303 4.966 0 40 DJAB Cc1ccccc1C[S@@](=O)Cc1c(Cl)cccc1Cl 58132544 IRZXCNNPKYVZHV-IBGZPJMESA-N 313.249 4.751 0 40 DJAB Cc1nn2c(Cl)cc(C(C)(C)C)nc2c1-c1ccc(F)cc1 76500193 LCVPSNDFDQMHJC-UHFFFAOYSA-N 317.795 4.795 0 40 DJAB CC[C@@H](C)Sc1ccc(NCc2nnc(C3CC3)o2)c(C)c1 89942340 AOCDJXJLPYMZND-GFCCVEGCSA-N 317.458 4.758 0 40 DJAB CCOc1ccc([C@H]2COc3cc(C)ccc3N2)cc1Cl 96531351 JSAFFMXAAZTBON-OAHLLOKOSA-N 303.789 4.593 0 40 DJAB COc1ccc(C(F)(F)F)cc1C(=O)CCC1CCCC1 575360158 GDWHRQUGDDQJGK-UHFFFAOYSA-N 300.320 4.867 0 40 DJAB Cc1ccccc1C(=O)Nc1ccc(OCc2ccccc2)cc1 45095 BDJKORIDQCTXFG-UHFFFAOYSA-N 317.388 4.826 0 40 DJAB O=C(Nc1cccc2cccnc12)c1ccc(Cl)cc1Cl 91255 WBCCVWSCSIXDGC-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB CCCC[C@H](CC)CO[C@@H](C)OCc1ccc2c(c1)OCO2 1711306 SCXQTUPOFXQZOO-CABCVRRESA-N 308.418 4.511 0 40 DJAB C(=C/c1nc(N2CCCCC2)c2ccccc2n1)\c1ccccc1 4666672 AYJXNZLKJVPEAH-BUHFOSPRSA-N 315.420 4.791 0 40 DJAB Cc1cc(C)nc(SCCOc2ccc(C(C)(C)C)cc2)n1 4904231 PSWWPIWOJIPYGW-UHFFFAOYSA-N 316.470 4.562 0 40 DJAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)[C@H]1CC=CCC1 9592810 ZDRYSHPVHCZRKV-UJGDBWEASA-N 304.393 4.547 0 40 DJAB CCOC(=O)c1ccc(-c2nc3ccccc3s2)cc1Cl 20154449 LJNGKCSMIHVLKO-UHFFFAOYSA-N 317.797 4.793 0 40 DJAB Cc1nc2cc(NC(=O)c3csc4ccccc34)ccc2o1 24871591 KGWVFWXZVXPOHR-UHFFFAOYSA-N 308.362 4.603 0 40 DJAB O=C(O)c1ccccc1[C@@H]1CCc2ccc3ccccc3c2O1 36149735 KMNKMQORYXTMCW-SFHVURJKSA-N 304.345 4.604 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N(C)c1ccccc1 44902362 JRJCZXDQRNZHNS-INIZCTEOSA-N 319.857 4.874 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)Nc2ccc(Cl)cc2)c1 59186533 QJHUDFVFFUIFHW-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB CCc1ccc(NC(=O)Cc2coc3cc(C)c(C)cc23)cc1 72427485 XYNHCIYHWQJOAR-UHFFFAOYSA-N 307.393 4.793 0 40 DJAB O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 96122945 DHMQVRGHACIGDV-UHFFFAOYSA-N 308.406 4.737 0 40 DJAB CCCC(CCC)C(=O)c1ccc(Br)c(OC)c1 575362319 UJUVCDBKMOXIMB-UHFFFAOYSA-N 313.235 4.857 0 40 DJAB Cc1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)cn2)c1 1391983 MGNCHSNQKFXWBR-UHFFFAOYSA-N 302.299 4.867 0 40 DJAB CC(=O)c1cccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1 2069819 PSVDWUNLSXHKPK-HNNXBMFYSA-N 323.436 4.830 0 40 DJAB CCN(CC)CCNc1nc(-c2ccc(Cl)cc2)c(C)s1 3326572 HFHLTMLLTDEMSZ-UHFFFAOYSA-N 323.893 4.526 0 40 DJAB COc1ccc(-c2nc(NC3=NCCCCC3)sc2C)cc1 6383590 ZWWBESRJLHFGRU-UHFFFAOYSA-N 315.442 4.512 0 40 DJAB Cc1ccc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1 7651857 XWOUNMOXJQBDOU-UHFFFAOYSA-N 321.401 4.868 0 40 DJAB C[C@H](Sc1nc(-c2cccs2)n[nH]1)c1ccc(F)cc1 8279300 UGUQHXWPLPAQIS-VIFPVBQESA-N 305.403 4.526 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1c(C)cnc2cccc(C)c12 8581091 SZKFFQOZVWIIEW-QGZVFWFLSA-N 313.489 4.774 0 40 DJAB CC[C@@H]1CCCCN1Cc1c(C)nc2c(C)ccc(C)c2c1O 8717814 LJRLMQBCPRUXGI-MRXNPFEDSA-N 312.457 4.630 0 40 DJAB CCCCN(CC)Cc1c(C)nc2c(C)c(Cl)ccc2c1O 8717944 SULDGDVRYALXFD-UHFFFAOYSA-N 320.864 4.833 0 40 DJAB COc1cccc(NC(=O)CCc2ccc(-c3ccccc3)o2)c1 8727925 RQPKWWMDJIMPLA-UHFFFAOYSA-N 321.376 4.527 0 40 DJAB Cc1c(Cl)cccc1NC(=O)c1ccc(COC(C)C)cc1 9576112 HCSBOROHUZXXPR-UHFFFAOYSA-N 317.816 4.826 0 40 DJAB CCn1c(SCc2ccc(C)cc2)nnc1-c1cccc(C)c1 13326533 VTQCWZIASKFIBX-UHFFFAOYSA-N 323.465 4.874 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2cc(C)ccc2C)c(C)c1 13931392 NMKWMGMDNSKYNB-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccoc1 24465476 NXRJMQVGYWNOHL-UHFFFAOYSA-N 320.373 4.809 0 40 DJAB COc1ccc2oc(C(=O)Nc3ccc(C)c(Cl)c3)cc2c1 41306387 FGUIZQHLJNJEFR-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB C[C@H](CCNc1ccc(Cl)c(C(=O)O)c1)c1ccccc1 43533787 DGZQOOJNYDFPCD-GFCCVEGCSA-N 303.789 4.644 0 40 DJAB Fc1ccc2nc(Nc3nc4cc(Cl)ccc4o3)sc2c1 57352968 ZXFQXFYRULZBBO-UHFFFAOYSA-N 319.748 4.974 0 40 DJAB Cc1nc(CN[C@@H](C)c2ccc(Cl)c(Cl)c2)cs1 58153250 GVDMYSZBWLLPGR-QMMMGPOBSA-N 301.242 4.609 0 40 DJAB Cc1cc(SC2CCCCC2)ncc1[C@H](O)c1ccccc1 72223840 MZYKMGWTBDRUBU-LJQANCHMSA-N 313.466 4.897 0 40 DJAB Cc1ccc2oc(-c3ccc(Br)cc3F)nc2c1 73638216 AKGBPNYBMOOVLF-UHFFFAOYSA-N 306.134 4.705 0 40 DJAB CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(C)c(C)c2)cc1 219957945 WHJIVBJDNSGJDI-IBGZPJMESA-N 311.425 4.583 0 40 DJAB O=C(NCc1cccc2ccccc12)c1cc2ccccc2o1 222880002 XQJFIKKBKNFVHH-UHFFFAOYSA-N 301.345 4.516 0 40 DJAB COc1ccc(C(F)(F)F)cc1C(=O)CCc1ccccc1 575361307 XHZKCTLMPYAARS-UHFFFAOYSA-N 308.299 4.530 0 40 DJAB CN(C)CCCOc1cc(F)ccc1Oc1ccc(Cl)cc1 585266179 GATQGVHKHZDITL-UHFFFAOYSA-N 323.795 4.602 0 40 DJAB C[C@H]1C[C@@H](NC(=O)c2ccc(Cl)cc2Cl)CC(C)(C)C1 35994 YHYOZFKTRSUULA-CMPLNLGQSA-N 314.256 4.938 0 40 DJAB CCOc1ccccc1NC(=O)c1oc2ccc(C)cc2c1C 5032584 DIJTZEOHPWXMQE-UHFFFAOYSA-N 309.365 4.701 0 40 DJAB COc1ccc(C(C)(C)C)cc1NC(=O)c1c(F)cccc1F 7349172 GETKPASEUFVHBC-UHFFFAOYSA-N 319.351 4.523 0 40 DJAB O=C(Nc1ccccc1Cl)C1(c2cccs2)CCCC1 12157906 HDIONHJZXHOTOA-UHFFFAOYSA-N 305.830 4.852 0 40 DJAB Cc1cc(-c2csc(-c3ccccc3N)n2)c(C)n1C1CC1 32869544 RVUMRMFBHORAKZ-UHFFFAOYSA-N 309.438 4.813 0 40 DJAB CC(C)(C)c1ccc(Oc2cc(C(=O)O)cc(Cl)n2)cc1 36961037 BTOZUOLLXVONHK-UHFFFAOYSA-N 305.761 4.523 0 40 DJAB CCc1ccc(NC(=O)c2ccc3c4c(cccc24)CC3)cc1 59463108 MQGVLPJOUWAVBR-UHFFFAOYSA-N 301.389 4.753 0 40 DJAB Fc1ccc(-c2ccc(CN[C@H]3CCc4ccccc43)o2)cc1 72288042 ANTLLUMOUAXQHR-IBGZPJMESA-N 307.368 4.863 0 40 DJAB Cc1cc2[nH]c(-c3ccc(Br)cc3)nc2cc1Cl 73638960 QEXMYBQRWZNGFF-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB C[C@H]1C[C@@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(C)O)[C@H]12 118923025 OXGWMWXYFIDNLU-QBJINHFRSA-N 318.501 4.595 0 40 DJAB CC(C)(C)OC(=O)n1c([Si](C)(C)C)cc2cc(Cl)ccc21 170029851 OWDQXSZSDABDAW-UHFFFAOYSA-N 323.896 4.623 0 40 DJAB Cc1ccc(C)c(NC(=S)NCCSC2CCCCC2)c1 225356186 DYEBCBOKLRKRIZ-UHFFFAOYSA-N 322.543 4.656 0 40 DJAB Cc1ccc(N=Cc2cc(Br)ccc2O)cc1Cl 254848125 CRQMYWJWTAPQRY-UHFFFAOYSA-N 324.605 4.867 0 40 DJAB O=C(CCc1nc2ccccc2s1)c1ccc(Cl)cc1 409207560 WRMCPKQJEMFEBO-UHFFFAOYSA-N 301.798 4.765 0 40 DJAB COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1 382814 QOFUEJUSMCZAIP-UHFFFAOYSA-N 313.407 4.658 0 40 DJAB biogenic c1ccc(CSc2nnc(SC3CCCC3)s2)cc1 1392745 JGSBCJPKJXRRRL-UHFFFAOYSA-N 308.497 4.865 0 40 DJAB CCN(CC)CC[C@@H](C)OC(c1ccccc1)c1ccccc1 1770125 XXCWBAVZJKEYFK-GOSISDBHSA-N 311.469 4.913 0 40 DJAB CC(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 3977901 ORNBQBCIOKFOEO-PRDKCSMWSA-N 316.485 4.515 0 40 DJAB CC(C)(C)NCc1ccccc1OCc1ccccc1Cl 6882604 WZSQPYYQAPKQKN-UHFFFAOYSA-N 303.833 4.807 0 40 DJAB CCCCOc1ccc(C(=O)Nc2cccc3ncccc23)cc1 7007517 ALHSXFXCGLYAFK-UHFFFAOYSA-N 320.392 4.666 0 40 DJAB Cc1ccc(CNCc2cccc(OCc3ccccc3)c2)cc1 7537890 CRYDAGSLOTYFCM-UHFFFAOYSA-N 317.432 4.864 0 40 DJAB Clc1cc2[nH]c3cc(-c4ccccc4)nn3c2cc1Cl 16492822 CXHBNZLVKSDGSY-UHFFFAOYSA-N 302.164 4.789 0 40 DJAB COc1ccc2nc(SCc3cccc(Cl)c3)[nH]c2c1 20197208 NBQSTLRSIYASEA-UHFFFAOYSA-N 304.802 4.517 0 40 DJAB CCSc1ccccc1NC(=O)CCCOc1ccccc1 20454936 SPQDAPLVEWIYCD-UHFFFAOYSA-N 315.438 4.596 0 40 DJAB Cc1cccc(C)c1Nc1ncccc1C(=O)NC1CCCCC1 22072958 QCWDSKANBSDRCA-UHFFFAOYSA-N 323.440 4.505 0 40 DJAB CC(C)OCc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 32675732 MLSWKIORBGYDLY-UHFFFAOYSA-N 311.425 4.987 0 40 DJAB Cc1cc(C(=O)Nc2ccc(N3CCCC3)cc2C)c(C)s1 36727578 AGRHWVHYJHNODK-UHFFFAOYSA-N 314.454 4.526 0 40 DJAB Nc1ccc2oc(C(c3ccccc3)c3ccccc3)nc2c1 57326804 JLWOLTLBORJSSR-UHFFFAOYSA-N 300.361 4.590 0 40 DJAB CCCOCc1ccccc1CNc1nc2ccccc2s1 59392229 QIUKXGYHVSSWSL-UHFFFAOYSA-N 312.438 4.835 0 40 DJAB CCC(=O)N(Cc1ccccc1)c1nc2cc(C)cc(C)c2s1 60388980 HKQDQRJNKWWVDG-UHFFFAOYSA-N 324.449 4.856 0 40 DJAB COc1cccc2cc(C(=O)Nc3ccc(C)cc3Cl)oc12 75483306 POYDEDLWHXAUSI-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB CCc1ccc([C@@H](C)N[C@@H](C)c2ccccc2-n2cccn2)cc1 83823611 QWYMQABRNFIAJB-SJORKVTESA-N 319.452 4.847 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1 100650974 ZZXYJYCEOKXSBN-BTYSMDAFSA-N 318.549 4.745 0 40 DJAB Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)c(Cl)c1 224999429 HCTDLPVTJHZXPV-UHFFFAOYSA-N 303.789 4.688 0 40 DJAB Cc1nc(Oc2ccccc2C)c2c3c(sc2n1)CCCC3 125861 ZPKMVZNWEWEDIX-UHFFFAOYSA-N 310.422 4.979 0 40 DJAB CC(=O)c1ccc2c3c(cc(Br)c2c1)CCCC3 1641708 DWADRTBDGPOJKP-UHFFFAOYSA-N 303.199 4.684 0 40 DJAB CC(C)(C)c1ccc(OCCCC(=O)Oc2ccccc2)cc1 1904067 LHJXMWACMQQMME-UHFFFAOYSA-N 312.409 4.749 0 40 DJAB Cc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)o1 2740795 BQDBDWVOOCMFFH-UHFFFAOYSA-N 319.404 4.540 0 40 DJAB Cc1nc(NCc2ccco2)c2cc(-c3ccccc3)sc2n1 2889073 LWDRPVQOKYVHEL-UHFFFAOYSA-N 321.405 4.872 0 40 DJAB Fc1ccccc1NC(=S)Nc1cccc(Cl)c1Cl 6084435 CUVULSVTDHVXPC-UHFFFAOYSA-N 315.200 4.941 0 40 DJAB S=C(NC1CCCCC1)NC(c1ccccc1)c1ccccc1 6329382 ZQQWUGFMLOTJMH-UHFFFAOYSA-N 324.493 4.573 0 40 DJAB CC(=O)Nc1ccc(NC2c3ccccc3-c3ccccc32)cc1 7221663 GSSNXTLAVFRAHN-UHFFFAOYSA-N 314.388 4.827 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)Nc2ccc(F)c(F)c2)cc1 10338986 SBFFSKPYWCZSNA-UHFFFAOYSA-N 317.379 4.834 0 40 DJAB CC(C)Oc1cccc([C@H](C)NC(=O)c2ccccc2Cl)c1 36390675 OMRXWAHBOLMYGZ-ZDUSSCGKSA-N 317.816 4.618 0 40 DJAB Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(Cl)c1 40096890 IBSSGPIGMVYSAM-KBPBESRZSA-N 306.837 4.692 0 40 DJAB Cc1cccc(C)c1NC(=O)N[C@H](C)c1cccc(Cl)c1 40099268 IMUHKMNEAIWFKX-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB Clc1ccc(OCc2nnc(SC3CCCCC3)o2)cc1 48368956 IRHBUBRQQYIKRV-UHFFFAOYSA-N 324.833 4.727 0 40 DJAB COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1O 76272253 MEQVTUAYWGBVOQ-UHFFFAOYSA-N 321.376 4.805 0 40 DJAB CCCOC(=O)/C=C/c1ccc(OCc2cccc(C)c2)cc1 85397241 CFFNZUXHJGEOQT-FMIVXFBMSA-N 310.393 4.540 0 40 DJAB O[C@H]1OCc2c1cc(-c1ccccc1)c(F)c2-c1ccccc1 96171886 FCMGSXZWOFMOEP-FQEVSTJZSA-N 306.336 4.681 0 40 DJAB CCC[C@H](C(=O)OC)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C 223219840 CAQOCEVTPFDFGR-DOTOQJQBSA-N 317.473 4.737 0 40 DJAB CCCC[C@H](CC)CNC(=O)[C@@H](CC)Oc1cccc(C)c1C 224466375 DGJVFTYMUVVYBN-ZWKOTPCHSA-N 319.489 4.793 0 40 DJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCC2=CCCCC2)c1 225098288 LLAKGBVUCGGCNZ-MRXNPFEDSA-N 315.457 4.502 0 40 DJAB Cc1cc(C)c(C(=O)Nc2cccc(Br)c2)cc1C 225638742 USPOECYNEXYUIU-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB Fc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3OCC[C@H]23)cc1 230297902 RLUXDXSUEMPSIC-XOKHGSTOSA-N 303.764 4.724 0 40 DJAB C[C@H](O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C 257345572 BSQKCQWUHCAKQY-IZDNXZLZSA-N 320.517 4.531 0 40 DJAB Cc1ccc2occ(CC(=O)Nc3nccc(C)c3C3CC3)c2c1 530267514 WRQANJNKPSFXDC-UHFFFAOYSA-N 320.392 4.503 0 40 DJAB O=C(NCc1ccco1)Nc1c(Cl)cc(Cl)cc1Cl 40530 CBJJEVKNNGCVEP-UHFFFAOYSA-N 319.575 4.562 0 40 DJAB CCC(C)(C)Nc1c(-c2ccc(O)cc2)nc2cc(C)ccn12 413700 QDDDNCRYWZFDCU-UHFFFAOYSA-N 309.413 4.616 0 40 DJAB CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12 2079585 GGWDGUHJHSEXEC-UHFFFAOYSA-N 311.406 4.920 0 40 DJAB O=C(O)/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 3145494 YKOQTWDZPAYVDM-ZZXKWVIFSA-N 316.662 4.717 0 40 DJAB CC[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccccc2)N3)C1 4545377 BXQVYOKAFFIKKJ-MEDUHNTESA-N 312.438 4.692 0 40 DJAB C[C@H]1C/C(=C/c2ccco2)c2nc3ccccc3c(C(=O)O)c2C1 5506563 WDNKRKFOOOXQKH-KLDSGFLGSA-N 319.360 4.649 0 40 DJAB CCCC(=O)Nc1ccc(-c2csc(-c3ccco3)n2)cc1 12766604 IKCSZGVPYDLYJF-UHFFFAOYSA-N 312.394 4.809 0 40 DJAB Cc1ccc(-c2nc(CN3CCc4ccccc4C3)co2)c(C)c1 13001293 VLJNBZLMDJSXNB-UHFFFAOYSA-N 318.420 4.517 0 40 DJAB CCOc1ccc(NC(=S)Nc2cccc(Cl)c2C)cc1 13790058 UYDPHAQBKLVERL-UHFFFAOYSA-N 320.845 4.856 0 40 DJAB S=C(NCCCc1ccccc1)Nc1cccc2ccccc12 13817407 JWYVSMGKHYCADT-UHFFFAOYSA-N 320.461 4.759 0 40 DJAB Cc1ccc([C@@H]2CCCN2C(=O)c2ccc(Cl)cc2F)cc1 32754122 HCNUIXDMUHNAGR-KRWDZBQOSA-N 317.791 4.765 0 40 DJAB CCCCNc1ncccc1[C@@H]1CCCN1Cc1ccccc1 72213587 PGBTZSCIOQQIMK-IBGZPJMESA-N 309.457 4.631 0 40 DJAB c1ccc(CN2CCCC[C@@H]2c2cnc3ccccc3c2)cc1 72219591 UUFDQBQRTFCNQB-OAQYLSRUSA-N 302.421 4.962 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)Nc2cccc(Cl)c2)cc1 78429788 BEZAVEKHFLBFIW-GFCCVEGCSA-N 302.805 4.785 0 40 DJAB C[C@@H](c1cc2ccccc2o1)N(C)Cc1cnoc1-c1ccco1 89904636 IQYQPQKARUPPNH-ZDUSSCGKSA-N 322.364 4.874 0 40 DJAB Clc1ccc(OC(Cl)(Cl)Cl)cc1Br 95215655 BPUIPEMRKWPEOC-UHFFFAOYSA-N 324.816 4.809 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 96621821 AQPMYTSSMPYXNX-IZZDOVSWSA-N 321.298 4.546 0 40 DJAB Cc1cc(F)ccc1-c1ccc(CNc2ccncc2F)o1 97101136 LQISKIJOQANKLW-UHFFFAOYSA-N 300.308 4.540 0 40 DJAB CCOc1ccc(NC(=O)C23CC4C[C@H](CC[C@@H](C4)C2)C3)cc1 100483672 SHSYTTGECXWOFD-OMMUHCLJSA-N 313.441 4.630 0 40 DJAB Cc1cc(C)c(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1C 223259476 LYWLSEXRRWOSND-INIZCTEOSA-N 307.437 4.592 0 40 DJAB C[C@H](O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C 257345573 BSQKCQWUHCAKQY-SWSIEINOSA-N 320.517 4.531 0 40 DJAB CCN(CC)C(=O)n1nc(-c2ccccc2)cc1-c1ccccc1 553742 WNZQZPUGVQRNCC-UHFFFAOYSA-N 319.408 4.527 0 40 DJAB CCOC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 1624337 LJNNHSIVSUZOBY-UHFFFAOYSA-N 306.814 4.809 0 40 DJAB Cc1ccc(OCCCC(=O)Nc2ccc(Cl)cc2)c(C)c1 1913976 BSXMNTZOPPQXAN-UHFFFAOYSA-N 317.816 4.755 0 40 DJAB CC(=O)c1c(C)[nH]c(-c2csc(-c3ccccc3C)n2)c1C 8225681 VMLLFZUXSCNETC-UHFFFAOYSA-N 310.422 4.933 0 40 DJAB COc1ccc([C@H](CC(C)C)NC(=O)/C=C/c2ccccc2)cc1 20047053 VPCGXEQHCHJQOF-PCLFDXGNSA-N 323.436 4.612 0 40 DJAB CCC[C@H](NC(=O)Cc1c(F)cccc1Cl)c1ccccc1 21928858 PEPRHCFAIHBWKP-KRWDZBQOSA-N 319.807 4.679 0 40 DJAB Cc1ccc2c(c1)C=C(C(=O)Nc1ccc(Cl)cc1)C=CO2 33321254 FBRPLEVMSWSSPQ-UHFFFAOYSA-N 311.768 4.577 0 40 DJAB O=C(Nc1ccccc1)[C@H]1CCCC/C1=C/Cc1ccccc1 33368710 IHYKLLGXCYWZBO-ZWSWSHGQSA-N 305.421 4.984 0 40 DJAB C[C@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1 40096031 NNGHMZIOCSITOZ-NSHDSACASA-N 308.303 4.588 0 40 DJAB CCCCN1CCC[C@@H]1c1cccnc1N(C(C)C)C(C)C 72213021 AGJAHDZGQXUETK-GOSISDBHSA-N 303.494 4.642 0 40 DJAB Cc1c([C@@H](N[C@H](C)c2cnccn2)C(C)C)oc2ccccc12 95967928 HZMADFNCONRIHY-KDOFPFPSSA-N 309.413 4.579 0 40 DJAB c1ccc2c(c1)CCC[C@@H]2c1noc(-c2cccc3cc[nH]c23)n1 96009106 FUPBUJYLYPWEGQ-INIZCTEOSA-N 315.376 4.686 0 40 DJAB CC(=O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118914949 FBMMXOLGRMTVQU-YHKBIIBQSA-N 316.485 4.803 0 40 DJAB O=C(OC1CCCCCCC1)c1snnc1-c1cccs1 223845535 ODCPZIXOZBTOQF-UHFFFAOYSA-N 322.455 4.536 0 40 DJAB CCCC[C@@H](CC)CNC(=O)[C@@H](CC)Oc1ccc(C)c(C)c1 224451137 ZEKZMSVFNUZKRB-IEBWSBKVSA-N 319.489 4.793 0 40 DJAB N[C@H](c1ccc(Cl)cc1)c1cc(F)cc(C(F)(F)F)c1 1554770632 PIIGTDSYAJKDFF-CYBMUJFWSA-N 303.686 4.546 0 40 DJAB CCOc1ccccc1[C@H]1Nc2c(C)cccc2-c2cc(C)nn21 818111 LKOYDAGUJRDNDI-FQEVSTJZSA-N 319.408 4.538 0 40 DJAB Oc1ccccc1-c1csc(Nc2ccccc2Cl)n1 4739989 PALGJTOTERRKNB-UHFFFAOYSA-N 302.786 4.913 0 40 DJAB C[C@@H]1C/C(=C/c2ccco2)c2nc3ccccc3c(C(=O)O)c2C1 5506565 WDNKRKFOOOXQKH-NPRUJURCSA-N 319.360 4.649 0 40 DJAB CCCCCCNCc1ccc(-c2ccc([C@@H](C)O)cc2)o1 7261057 IDVCBCYIKWMZOL-OAHLLOKOSA-N 301.430 4.670 0 40 DJAB COc1ccc2nc(/C=C/c3ccc(F)c(F)c3)sc2c1 8322222 VVNADKHCFUVFOS-XVNBXDOJSA-N 303.333 4.754 0 40 DJAB Cc1cc(C)cc(NC(=O)CCc2ncc(-c3ccccc3)o2)c1 11424677 MVYPSOXMSJVEDQ-UHFFFAOYSA-N 320.392 4.530 0 40 DJAB COc1ccc(N(Cc2cccs2)C(=O)c2ccccc2)cc1 11916248 NEDAPXNUQSJWDD-UHFFFAOYSA-N 323.417 4.604 0 40 DJAB CC(C)[C@]12CC[C@](C)(O1)[C@@H](OC(=O)Nc1cccc(Cl)c1)C2 13145001 PZTRIVAGADMFMO-BHYGNILZSA-N 323.820 4.625 0 40 DJAB Cc1ccc(Nc2ncccc2C(=O)Nc2ccccc2F)cc1 22072820 ZVMWIPMSLDYAOF-UHFFFAOYSA-N 321.355 4.525 0 40 DJAB Clc1ccccc1COc1ccc(CNC2CCCC2)cc1 22074227 KIIZHOLENWVHKU-UHFFFAOYSA-N 315.844 4.951 0 40 DJAB CSCCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 24539463 WKVQNUDHVAOOMQ-UHFFFAOYSA-N 321.829 4.824 0 40 DJAB O=[N+]([O-])/C=C\c1cccc(OCc2cccc3ccccc23)c1 33316323 KATVCJBVHSKCLM-QXMHVHEDSA-N 305.333 4.666 0 40 DJAB CCc1ccc([C@@H](C)N[C@H](C)c2ccccc2-n2cccn2)cc1 83823616 QWYMQABRNFIAJB-IAGOWNOFSA-N 319.452 4.847 0 40 DJAB CC(C)(C)OC(=O)N1CCCC[C@@H]1c1cc2ccccc2[nH]1 95098030 UEMBFHYQXOXQQQ-MRXNPFEDSA-N 300.402 4.630 0 40 DJAB C[C@@H](N[C@@H](c1ccccc1)C1CC1)c1occc1Br 95967198 NARUBECAUNHION-ABAIWWIYSA-N 320.230 4.844 0 40 DJAB CC[C@@H](NC(=S)Nc1ccc(F)cc1)c1ccc(C)c(C)c1 225710247 SLLAROPAVBHPLM-QGZVFWFLSA-N 316.445 4.880 0 40 DJAB CCCCCOc1cc(Br)cc(Br)c1 675081735 KEOSYTVJONKJRL-UHFFFAOYSA-N 322.040 4.781 0 40 DJAB CCC(=O)Sc1ccccc1C(=O)Nc1ccc(Cl)cc1 1573810 KCOYXSPZCXGDKK-UHFFFAOYSA-N 319.813 4.621 0 40 DJAB Cc1ccc2c(=O)c(O)c(-c3ccc(C(C)(C)C)cc3)oc2c1 1908027 MERJIIYFQYECPY-UHFFFAOYSA-N 308.377 4.772 0 40 DJAB biogenic Cc1sc2ncnc(NCc3ccccc3Cl)c2c1C 1972873 XSZQAESDNYYKCQ-UHFFFAOYSA-N 303.818 4.574 0 40 DJAB CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)O 2556391 ALEWCKXBHSDCCT-YFVJMOTDSA-N 302.351 4.515 0 40 DJAB in-vitro Cc1cc(C(=O)N(Cc2ccccc2)c2ccccc2)c(C)o1 3367693 BIXJBVSVWYJVAV-UHFFFAOYSA-N 305.377 4.743 0 40 DJAB O=C1C[C@H](c2cc(F)cc(F)c2)c2ccc3ccccc3c2N1 6820224 AJTCBQZPFHOVML-QGZVFWFLSA-N 309.315 4.592 0 40 DJAB Cc1ccc(NC(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1Cl 8389368 TYZAOFPAHIZVGW-CJNGLKHVSA-N 306.837 4.835 0 40 DJAB CCc1cc(C(=O)Nc2ccc3nc(C)sc3c2)sc1C 8762533 YCCBJPMQFILMID-UHFFFAOYSA-N 316.451 4.789 0 40 DJAB CN(Cc1ccccc1)C(=O)CCc1ccc(C(C)(C)C)cc1 10339145 FFFVXTLPUDZGQZ-UHFFFAOYSA-N 309.453 4.575 0 40 DJAB CSc1cccc(NC(=O)c2ccc(C)c(-n3cccc3)c2)c1 11326395 PKZXBIKCYBMNMD-UHFFFAOYSA-N 322.433 4.760 0 40 DJAB Cc1cccc(-c2nnc([C@H](C)Nc3ccc(C)c(C)c3)o2)c1 12543709 PKIINEGQDZMEBY-HNNXBMFYSA-N 307.397 4.835 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1SC 44886051 YSCBJHPGMCGXDN-MRXNPFEDSA-N 315.438 4.513 0 40 DJAB Cc1cc(C)cc(NC(=O)Nc2ccccc2C(F)(F)F)c1 51354202 HTAYSOAAOVRBKF-UHFFFAOYSA-N 308.303 4.966 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1cc(F)ccc1Cl 71761202 QKIGAYVCARECKG-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB O=C1CCCN1c1ccc(-c2csc(C3CCCC3)n2)cc1 84419674 UKGWAKOZFNKCQI-UHFFFAOYSA-N 312.438 4.595 0 40 DJAB Cc1ccc(-c2nc(Cl)nc3sc4c(c23)CCC4)cc1 97049003 FXBZIWDYCAZKKH-UHFFFAOYSA-N 300.814 4.809 0 40 DJAB C[C@H](Nc1ncnc2c1oc1ccccc12)[C@H]1C[C@H]2CC[C@H]1C2 103247324 BNVDLPOLUKPJNF-PWNZVWSESA-N 307.397 4.613 0 40 DJAB CC(C)c1ccccc1O[C@H](C)C(=O)NC(C)(C)CC(C)(C)C 224421094 LPUGKKIRZATNMR-OAHLLOKOSA-N 319.489 4.908 0 40 DJAB CCc1[nH]c2ccc(OCc3ccccc3)cc2c(=O)c1C(C)C 685938006 QEKWNEMUWCLSLT-UHFFFAOYSA-N 321.420 4.793 0 40 DJAB Cc1cc(C)c2nc(NC(=O)c3ccc(Cl)cc3)sc2c1 191232 IIMOAGKODQGILR-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB CCCC[C@@H]([C@@H](O)c1ccc(C(C)(C)C)cc1)N(CC)CC 1687276 BEMRDDNCDPEKBZ-OALUTQOASA-N 305.506 4.918 0 40 DJAB CC(C)(C)[C@H]1CCc2nc(NC(=O)c3ccccc3)sc2C1 3207620 RHSGWIWMMGWJCJ-ZDUSSCGKSA-N 314.454 4.546 0 40 DJAB O=C(Cc1cccs1)Nc1ccc(Oc2ccccc2)cc1 5901241 BOSWBQQNHORQLM-UHFFFAOYSA-N 309.390 4.722 0 40 DJAB Cc1ccc2nc(NC(=O)CCC3CCCCC3)sc2c1 6279413 WTOPLIWGONLLJV-UHFFFAOYSA-N 302.443 4.904 0 40 DJAB Cc1ccc(CSCC(=O)Nc2ccc(C(C)C)cc2)cc1 6372483 ZCCANCNSYOZLJD-UHFFFAOYSA-N 313.466 4.990 0 40 DJAB Cc1c(C(=O)N[C@H](C)c2cccs2)oc2c(Cl)cccc12 6851862 LVGQBQJKXIRKOB-SNVBAGLBSA-N 319.813 4.947 0 40 DJAB Cc1cc(OCc2nnc(-c3ccccc3)o2)cc(C)c1Cl 8040473 GUEAZZHCLMTKJC-UHFFFAOYSA-N 314.772 4.586 0 40 DJAB c1ccc(Cc2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1 8042428 JHDKJXZCQJEPMJ-UHFFFAOYSA-N 323.417 4.562 0 40 DJAB COc1ccc(-c2csc(-c3ccsc3)n2)c(OC)c1 8102655 MAEGLCJVNXXPJR-UHFFFAOYSA-N 303.408 4.556 0 40 DJAB Cc1ccccc1NC(=O)/C=C/c1ccc2ccc(Cl)cc2n1 12521675 MTKBDQRMLSGXFI-ZHACJKMWSA-N 322.795 4.849 0 40 DJAB Cc1ccc(-n2cnc(-c3ccc(Br)cc3)c2)cc1 12523642 CAXMAKMBBPFQEQ-UHFFFAOYSA-N 313.198 4.610 0 40 DJAB O=C(O)c1oc2ccccc2c1CSc1ccc(F)cc1 20368750 RQDMZTJFMUFHGZ-UHFFFAOYSA-N 302.326 4.562 0 40 DJAB in-vitro Cc1cccc(C)c1NC(=O)[C@H](C)Oc1ccccc1C(C)C 20454140 OIXMTEMXFYQAOX-INIZCTEOSA-N 311.425 4.833 0 40 DJAB CCCCOc1cccc(-c2nc(-c3ccc(C)cc3)no2)c1 35672138 FXXGOGSABWOJQY-UHFFFAOYSA-N 308.381 4.891 0 40 DJAB CCc1cccc(CC)c1NC(=O)N[C@@H](C)c1ccc(F)cc1 40098968 DLMJQKUEGHOPBC-ZDUSSCGKSA-N 314.404 4.833 0 40 DJAB CC(=O)c1c(C)cc(C)c(CSc2nc(C)cs2)c1C 60385664 MXABNSRDGIXXEQ-UHFFFAOYSA-N 305.468 4.872 0 40 DJAB Cc1ccc2[nH]cc([C@H](CN)c3ccc(C(F)(F)F)cc3)c2c1 91690197 SIBVTXTTWKRSGV-OAHLLOKOSA-N 318.342 4.586 0 40 DJAB CCc1ccc([C@@H](C)NC(=O)CCc2ccc(C)c(C)c2)cc1 222632274 FORXAYQAYKHGCV-QGZVFWFLSA-N 309.453 4.676 0 40 DJAB Cc1ccc(NC(=O)COc2ccc(C(C)C)c(C)c2)cc1C 142328 SBXXRPLIWWHCEA-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB COc1ccc(-c2csc([C@H]3CCO[C@H](C(C)C)C3)n2)cc1 497137 FOQSLYIJGKDUCH-YOEHRIQHSA-N 317.454 4.737 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(C(C)C)cc1 514074 DZXNSKPKQFDTQI-UHFFFAOYSA-N 317.816 4.789 0 40 DJAB O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)s1 567753 IMUSFWUPCFXBHI-UHFFFAOYSA-N 313.809 4.906 0 40 DJAB CCC(CC)C(=O)O[C@@H](C)COc1ccc([C@H](C)CC)cc1 1583851 FIFWFKIGYOLAOC-CABCVRRESA-N 306.446 4.947 0 40 DJAB Clc1ccc(CNc2ncnc3sccc23)c(Cl)c1 3330310 VOGSBNHCPGGKRJ-UHFFFAOYSA-N 310.209 4.610 0 40 DJAB COc1ccc(Cl)cc1C(=O)Nc1ccccc1C(C)C 3561163 KFXXBHPNRHPCGT-UHFFFAOYSA-N 303.789 4.724 0 40 DJAB COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@@]43CO3)[C@]2(C)CC1 5370353 HECCEGWAJYZYKW-KXXIFBCNSA-N 314.469 4.858 0 40 DJAB Cc1c(C(=O)Nc2cccc3cccnc23)oc2ccc(F)cc12 10912788 PUOBSJLNEMGNQB-UHFFFAOYSA-N 320.323 4.681 0 40 DJAB Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)c1 13710423 YLQLKRUQXVCWPL-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 14292009 JBMFCELKUCUKKD-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2 14410682 AYDJDNNMKHXZOQ-YSIASYRMSA-N 316.441 4.611 0 40 DJAB biogenic Fc1ccccc1COc1cccc(CNC2CCCCC2)c1 16450041 CXGWVTUEUUGVBJ-UHFFFAOYSA-N 313.416 4.827 0 40 DJAB Cc1cccc(-c2nc(Cl)nn2-c2ccc(Cl)cc2)c1 22125739 OCGJVGIZTJVLGF-UHFFFAOYSA-N 304.180 4.550 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)N(C)[C@H]1CCCC[C@H]1C 27255184 IRQNCCGYCLLPIX-QRWLVFNGSA-N 322.452 4.708 0 40 DJAB O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1F 28210604 GEYZTUWGFYWIMQ-UHFFFAOYSA-N 320.097 4.663 0 40 DJAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(F)cc1 30868751 NHPTYCJOFQZAKI-IBGZPJMESA-N 323.367 4.775 0 40 DJAB CCc1ccc(NC(=O)Nc2cc(Cl)ccc2OC)cc1 44844904 NDBMLSIQDSERRI-UHFFFAOYSA-N 304.777 4.555 0 40 DJAB CC(C)c1ccc(C(=O)CCC(=O)Nc2ccc(F)cc2)cc1 49926787 NFQOEPIYKKHFQJ-UHFFFAOYSA-N 313.372 4.551 0 40 DJAB C[C@]12C[C@]3(C(=O)Nc4cccc(Cl)c4Cl)[C@H]1CC[C@@]23C 100983339 AWZIJBZJALQBJF-VCOSZWKGSA-N 310.224 4.758 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccccc2OC(C)C)c(C)c1 219742419 GLSIBEARQIOEJP-MRXNPFEDSA-N 311.425 4.582 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccccc2OC(C)C)cc1C 219745286 KCJVDLQYVWGGPK-MRXNPFEDSA-N 311.425 4.582 0 40 DJAB Cc1c(/C=C2\Sc3ccccc3NC2=O)c2ccccc2n1C 409102457 ZXRPRZWGPWRBNR-WQRHYEAKSA-N 320.417 4.572 0 40 DJAB Cc1ccccc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O 409130534 IDIJYTBWQOFSGE-LFIBNONCSA-N 315.438 4.612 0 40 DJAB CC(C)c1ccc([C@@H](O)c2nc3ccccc3n2C(C)C)cc1 520123 YFRSTFUDGNKZSS-LJQANCHMSA-N 308.425 4.822 0 40 DJAB CCCCOP(=O)(OCCCC)[C@H](O)c1ccc(F)cc1 2332185 HMBAYGCWPDNUAR-HNNXBMFYSA-N 318.325 4.643 0 40 DJAB C1CCC(SN2CCN(SC3CCCCC3)CC2)CC1 3055103 LEWNPVZNNGUPME-UHFFFAOYSA-N 314.564 4.566 0 40 DJAB O=Cc1ccc(C(=O)Oc2ccc3oc4ccccc4c3c2)cc1 3287983 HLJUPYZOCSXISM-UHFFFAOYSA-N 316.312 4.618 0 40 DJAB Fc1cccc(Cl)c1[C@@H]1SCc2nc3ccccc3n21 5545874 NLNZMDGETZJKFI-HNNXBMFYSA-N 304.777 4.623 0 40 DJAB Cc1ccccc1Oc1ncnc2oc(-c3ccccc3)cc12 6218639 ATKPLDDGMIKJMB-UHFFFAOYSA-N 302.333 4.991 0 40 DJAB O=C(c1ccc(Cl)cc1)N(Cc1ccco1)c1ccccc1 9387211 KEHJRIHAPFBKHZ-UHFFFAOYSA-N 311.768 4.780 0 40 DJAB Cc1c(Cl)cccc1NC(=O)[C@H](C)Sc1ccccc1 15652726 CRIRTOOONLTFRE-LBPRGKRZSA-N 305.830 4.768 0 40 DJAB C[C@H](CCc1ccccc1)NCc1cc(Br)cs1 20306042 ZIXLSTFXBPTHIQ-GFCCVEGCSA-N 324.287 4.622 0 40 DJAB COc1ccc2c(-c3cccs3)cc(C(F)(F)F)nc2c1 24926964 OVYZDUQPRBFTRW-UHFFFAOYSA-N 309.312 4.991 0 40 DJAB Cc1ccccc1[C@H](C)NC(=O)C1(c2ccccc2)CCCC1 29198702 ZCBDRSPRTSSTDJ-KRWDZBQOSA-N 307.437 4.684 0 40 DJAB C[C@@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O)CC(=O)O 31155537 KHCCSRVJJDOANA-OIUNUZSUSA-N 324.505 4.871 0 40 DJAB biogenic,in-vitro Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)c1 44885236 RBFKDNOHOIPSRV-KRWDZBQOSA-N 311.425 4.635 0 40 DJAB c1ccc(CCOCCCN2CCC[C@@H]2c2ccsc2)cc1 58356707 GHQDUPVUXVQIIF-LJQANCHMSA-N 315.482 4.534 0 40 DJAB Cc1cccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)c1C 96586383 JGWYHCHCHHCBQU-MRXNPFEDSA-N 323.436 4.588 0 40 DJAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NC(C(C)C)C(C)C)c1 224752794 MBVKLOPHPUGECW-MRXNPFEDSA-N 319.489 4.683 0 40 DJAB CN(C)CC/C(Oc1cccc2ccccc12)=C1/C=C[CH]S1 1560404621 VLMRPPYNOFVSPZ-UHFFFAOYSA-N 310.442 4.847 0 40 DJAB CCN(Cc1ccccc1)c1nnc(-c2ccc(C)cc2)s1 1346459 QEZPFSDYAFSLCY-UHFFFAOYSA-N 309.438 4.540 0 40 DJAB Cc1noc(C)c1COC(=O)c1sc2ccccc2c1Cl 3320877 MJXAQASGWUOWDF-UHFFFAOYSA-N 321.785 4.517 0 40 DJAB C[C@@H](CN1CCCCC1)C(=O)c1ccc(-c2ccccc2)cc1 6487191 GRJHDBSJZUMLJT-KRWDZBQOSA-N 307.437 4.658 0 40 DJAB Sc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12 12249707 URTUKBJVHSXECH-UHFFFAOYSA-N 304.374 4.846 0 40 DJAB CSc1cccc(NC(=O)/C=C/c2ccc([C@@H]3C[C@@H]3C)o2)c1 16233576 ABSGVVHPUAMMMI-BUCOOAGHSA-N 313.422 4.777 0 40 DJAB CC(C)[C@H]1CC[C@@H](C)[C@@H](C(=O)c2cccc3ccccc23)C1=O 19924640 LUSSAOZZNOQDCA-IDHHARJASA-N 308.421 4.910 0 40 DJAB Cc1ccc2nc(Cl)c(/C=C3\SC(=S)N=C3O)cc2c1 32751847 CZNJCRQWSCOQJP-WDZFZDKYSA-N 320.826 4.526 0 40 DJAB Cc1[nH]c2ccc(C(=O)N(C)[C@@H]3CCc4ccccc43)cc2c1C 32905646 KBIXMFCJKKEXIN-HXUWFJFHSA-N 318.420 4.544 0 40 DJAB Cc1ccc([C@@H](C)NCc2ccccc2Br)cc1 37770864 WZKJKMVLNXKRKK-CYBMUJFWSA-N 304.231 4.608 0 40 DJAB Cc1cccc(C)c1NC(=S)Nc1ccc(F)cc1Cl 47806733 DRQPMJJZGHTNRT-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1cc(NC(=S)Nc2cc(Cl)ccc2F)ccc1F 71326169 QGUVAWUEDVQMNX-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB FC(F)(F)c1cccc(CSc2nsc(Cl)n2)c1 71980743 BIAKSVKPMLNRHP-UHFFFAOYSA-N 310.753 4.503 0 40 DJAB CC[C@@](C)(NCc1ccc(Cl)c2cccnc12)C(F)(F)F 72308740 VFBCSOVANYAJKV-CQSZACIVSA-N 316.754 4.709 0 40 DJAB Fc1ccc(-c2cc(Cl)nc(-c3ccc(F)cc3)n2)cc1 78401191 CCPRGRPKCOPAOC-UHFFFAOYSA-N 302.711 4.742 0 40 DJAB CCc1ccccc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 224754297 FFVLCHLOHLOGAA-HNNXBMFYSA-N 323.436 4.534 0 40 DJAB Nc1ccc(Nc2ccccc2Oc2ccccc2)c(C(=O)O)c1 225323898 HICZJGOBBNQSQX-UHFFFAOYSA-N 320.348 4.503 0 40 DJAB CSCc1ccc(NC(=O)N2Cc3ccccc3[C@H]2C)cc1 543037570 SXOHWAYBUSOXGK-CYBMUJFWSA-N 312.438 4.658 0 40 DJAB CCOc1ccc([C@@H]2C(=O)c3ccccc3N[C@]2(C)CC)cc1 506958 CUITZSNUTQLARM-UYAOXDASSA-N 309.409 4.646 0 40 DJAB CCCCCC[C@@H]1C[C@H](Cc2c(C)[nH]c3ccccc23)C(=O)O1 2097857 NTEPIQBWTWYRGV-HZPDHXFCSA-N 313.441 4.921 0 40 DJAB biogenic Cc1cccc(NC(=O)[C@@H]2[C@@H](c3ccccc3)C2(Cl)Cl)c1 3058347 UPTDKHXVIIBWJS-CABCVRRESA-N 320.219 4.521 0 40 DJAB CC(C)[C@]1(CCNC/C=C/c2ccccc2)CCOC(C)(C)C1 4085487 RZZSOZXENAQHQI-OGECGYFKSA-N 315.501 4.911 0 40 DJAB biogenic Cc1ccc(C)c(OCc2nc3ccccc3n2CC(C)C)c1 6753153 AXMKGAGDHBOMNH-UHFFFAOYSA-N 308.425 4.888 0 40 DJAB Cc1nc2cc(NC(=O)c3cccc4ccccc34)ccc2o1 12925871 PSUAXRPQWAIYOZ-UHFFFAOYSA-N 302.333 4.542 0 40 DJAB Cc1cc(C)cc(NC(=O)[C@H](C)Oc2ccc3ccccc3c2)c1 13689036 YRJQURLADVZCFA-INIZCTEOSA-N 319.404 4.863 0 40 DJAB COc1ccc(OCc2cccc3ccccc23)c(C(C)=O)c1 21025403 ZAIPPZIHKCPZCK-UHFFFAOYSA-N 306.361 4.630 0 40 DJAB FC(F)(F)c1cccc([C@H](NCc2ccccc2)C2CC2)c1 95455546 ZETCAZPARRWQFE-QGZVFWFLSA-N 305.343 4.946 0 40 DJAB CCCC[C@@H](CC)CN1CC(O)=C(c2nc(C)c(C)s2)C1=N 102733653 GTFKMKFTQDRIBA-CYBMUJFWSA-N 321.490 4.538 0 40 DJAB C[n+]1ccc2ccccc2c1S[C@H]1CC[C@H]2C[C@@H]3C[C@@H]2[C@@H]1C3 103959999 PDZMIZHYGWJDIZ-CRWDZZMISA-N 310.486 4.581 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)c(C)c1 223220056 QPSYAJQRNHYTJH-INIZCTEOSA-N 323.436 4.588 0 40 DJAB Cc1ccc(NC(=S)NCCSC2CCCCC2)c(C)c1 225356129 ULLVCOPSVQUILN-UHFFFAOYSA-N 322.543 4.656 0 40 DJAB CN(C1CCCCC1)C1CCC(N(C)C2CCCCC2)CC1 255187320 CSWBRCVEUJZQRB-UHFFFAOYSA-N 306.538 4.827 0 40 DJAB COC(=O)c1cc(Cl)ccc1C(=O)C[C@@H](C)CC(C)(C)C 575361702 HPXXARXKLBMRFK-LLVKDONJSA-N 310.821 4.772 0 40 DJAB CCCCN(C(=O)c1ccc(F)c2ccccc12)c1cccnc1 1539085814 CKHVNCSNIQJLGL-UHFFFAOYSA-N 322.383 4.821 0 40 DJAB CC(=O)Nc1nc(-c2ccc(C)cc2)c(-c2ccccc2)s1 236242 HLYTWVWJTABNSY-UHFFFAOYSA-N 308.406 4.744 0 40 DJAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cccs1 267342 DQHBWQKZLJCHDQ-UHFFFAOYSA-N 320.373 4.809 0 40 DJAB Cc1[nH]c2ccccc2c1C(=O)COc1cccc2ccccc12 532395 PWAADPLCZOZFHW-UHFFFAOYSA-N 315.372 4.891 0 40 DJAB CCC(CC)C(=O)O[C@H](C)COc1ccc(C(C)(C)C)cc1 1583853 MLQDJKDUWLFKBB-CQSZACIVSA-N 306.446 4.731 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1 3554021 GORUTHGXLYFKDH-LLVKDONJSA-N 324.207 4.708 0 40 DJAB CC(C)(C)c1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)no1 4651018 IMZOJSUPJHCJQX-UHFFFAOYSA-N 316.445 4.517 0 40 DJAB O=C(O)c1ccccc1N(C(=O)C1CCCCC1)c1ccccc1 5900725 MUVRYYBWLFXVHQ-UHFFFAOYSA-N 323.392 4.630 0 40 DJAB CC(=O)Nc1ccc(-c2csc(Nc3ccc(C)cc3)n2)cc1 6814284 RUVRGDWUJRLCBD-UHFFFAOYSA-N 323.421 4.821 0 40 DJAB O=C1c2ccccc2N[C@H](c2cccs2)N1c1ccc(F)cc1 7884770 QTRGAZVIIJPGOO-KRWDZBQOSA-N 324.380 4.658 0 40 DJAB Cc1cc(C)c(S[C@@H](C)C(=O)Nc2ccccc2F)c(C)c1 8204249 LDWKGAYIPLLWAV-AWEZNQCLSA-N 317.429 4.870 0 40 DJAB CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(C)cc1C 12618958 RTBUKEWBKDBJKT-OAHLLOKOSA-N 311.425 4.834 0 40 DJAB CCOC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 22054172 RDNXGCFGFSARFQ-JTQLQIEISA-N 301.773 4.641 0 40 DJAB in-vitro Cc1cccc(Nc2scc(C)[n+]2Cc2ccccc2)c1C 26570178 RIHJWHGLBSBEAK-UHFFFAOYSA-O 309.458 4.753 0 40 DJAB CCSc1nnc(S[C@@H](C)c2ccc(F)cc2)s1 40161895 AXNLOROWZJQKET-QMMMGPOBSA-N 300.449 4.643 0 40 DJAB c1ccc2c(c1)C(O[C@@H]1CCCCO1)c1ccccc1[C@@H]1C[C@H]21 43761813 FMUOOONUTKTPBM-JQKXYWIWSA-N 306.405 4.904 0 40 DJAB COc1ccc(-c2cnc(SC)n2-c2ccccc2C)cc1 44086713 ITLPXOLPIBNUCL-UHFFFAOYSA-N 310.422 4.578 0 40 DJAB O=C(c1cccc2ccccc12)N(Cc1ccsc1)C1CC1 44446553 DDJUJVRIQJCMGJ-UHFFFAOYSA-N 307.418 4.706 0 40 DJAB Cc1cccc(-c2nccnc2[C@H]2CCCN(C3CCCC3)C2)c1 72358317 DGWKJYJVCUIECA-SFHVURJKSA-N 321.468 4.574 0 40 DJAB Cc1ncsc1CNc1ccccc1CCC(F)(F)F 89565585 CRQLKNURQLPJFL-UHFFFAOYSA-N 300.349 4.559 0 40 DJAB O=C(Nc1ccccc1Nc1ccccc1)c1ccnc(Cl)c1 95430428 IWEZLJSQJMZXNV-UHFFFAOYSA-N 323.783 4.731 0 40 DJAB CC(C)Oc1ccccc1OCc1ccc(Br)cc1 95915494 NCSGSJNNUFBGJB-UHFFFAOYSA-N 321.214 4.815 0 40 DJAB Cc1ccc([C@@H](OC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1 104333408 UHZGETFOMOYETC-ONTIZHBOSA-N 321.464 4.726 0 40 DJAB O=[N+]([O-])C1=Cc2ccccc2O[C@H]1c1c(Cl)cccc1Cl 60343 MIRORQFYACSDKN-OAHLLOKOSA-N 322.147 4.745 0 40 DJAB Fc1ccccc1Nc1nc(-c2ccccn2)nc2ccccc12 521554 NDOOKIQFOFHWJP-UHFFFAOYSA-N 316.339 4.575 0 40 DJAB Cc1csc(N(C(=O)/C=C/c2ccccc2)c2ccccc2)n1 3554660 BZIFMKIJSQTEEI-OUKQBFOZSA-N 320.417 4.830 0 40 DJAB O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)cc1 4693069 ZLQJUNKKCMQVHA-UHFFFAOYSA-N 314.797 4.716 0 40 DJAB in-vivo Cc1ccc(Nc2nc(SCc3ccccc3)nnc2C)cc1 5009213 HJMRQILSXOHVLB-UHFFFAOYSA-N 322.437 4.524 0 40 DJAB CCCC[C@@H](CC)CC[C@@H](C)OC(=O)[C@H](O)c1ccccc1 5540007 CDLQZWSCCQMZTE-JFIYKMOQSA-N 306.446 4.648 0 40 DJAB C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(Cl)cc1 6628354 SPXOQHNZOCNFMV-AWEZNQCLSA-N 323.823 4.913 0 40 DJAB Cc1cc(C)c2c(CC(=O)Nc3c(C)cccc3C)coc2c1 6809783 MWMLTDWJFCSLIH-UHFFFAOYSA-N 307.393 4.848 0 40 DJAB CCCn1c(SCCOc2ccccc2)nc2ccccc21 12062255 PBBDNUYMLOBXRU-UHFFFAOYSA-N 312.438 4.617 0 40 DJAB COc1ccc(C)cc1NC(=S)Nc1ccc(C(C)C)cc1 13789319 OEPLXYLMGAXTOK-UHFFFAOYSA-N 314.454 4.936 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)c1ccccc1OC(C)C 14664094 OPYMUHVLTJQISA-UHFFFAOYSA-N 303.789 4.688 0 40 DJAB CCc1cccc(CC)c1NC(=O)Cc1ccccc1Cl 15960622 OTKBLAQAUXUVSN-UHFFFAOYSA-N 301.817 4.646 0 40 DJAB CC[C@@H](N[C@@H](C)c1ccccn1)c1ccc(Br)cc1 20123529 VTSQYDHJNYQZNQ-SWLSCSKDSA-N 319.246 4.646 0 40 DJAB Cc1cccc(CSCC(=O)Nc2cc(Cl)ccc2C)c1 26693056 UVFXSLPOGHCSMV-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)C1[C@H]2CC/C=C/CC[C@H]12 31906023 HBJYPLARGWZWHA-FAVCQXFFSA-N 309.331 4.636 0 40 DJAB O=C(Nc1cccc2ccccc12)c1ccc2c(c1)CCCC2 39897736 IJTHGVPRIOLJSN-UHFFFAOYSA-N 301.389 4.971 0 40 DJAB CCc1ccc2oc(Nc3nc4c(N)cc(C)cc4s3)nc2c1 57352561 SAMNHOGBKSMDAK-UHFFFAOYSA-N 324.409 4.634 0 40 DJAB CC(C)CN1CCC[C@H]1c1ccc(N(C)c2ccccc2)nc1 72214202 ODCVFFCHZJPZEO-IBGZPJMESA-N 309.457 4.642 0 40 DJAB Cc1cc2[nH]c(-c3cccc(Br)c3)nc2cc1Cl 73638965 YAXGRKFNPJURQP-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB O=C(O)CCCCC(c1ccc(F)cc1)c1ccc(F)cc1 113040193 KZVMSFVXRMZDSY-UHFFFAOYSA-N 304.336 4.742 0 40 DJAB CC[C@H](NC(=O)c1ccccc1OC(C)C)c1ccc(C)cc1 219742677 ZOMCERXFGLIZIA-SFHVURJKSA-N 311.425 4.663 0 40 DJAB Cc1ccc(NC(=S)NCCSC2CCCCC2)cc1C 225356288 CDHJUHWYGPNAML-UHFFFAOYSA-N 322.543 4.656 0 40 DJAB C[C@H]1CC(C)(C)N(C(=O)Cc2ccc(F)cc2)c2ccccc21 48385 MCPPMSTYMAKHSS-AWEZNQCLSA-N 311.400 4.687 0 40 DJAB Cc1cccc(NC(=O)CSc2cc(C)c3ccccc3n2)c1 210999 GAVXEVRDZLZWAC-UHFFFAOYSA-N 322.433 4.582 0 40 DJAB Clc1ccc(SCc2ccc(-c3nnco3)cc2)cc1 2150714 UEDJSWMBOAWXIB-UHFFFAOYSA-N 302.786 4.682 0 40 DJAB Cc1cc(C)n(CCc2nc(-c3ccc(Cl)s3)cs2)n1 3253430 CTJOSTHJBJHOLA-UHFFFAOYSA-N 323.874 4.581 0 40 DJAB Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4C=C[C@@H]3C4)n2)cc1C 3337112 BPYQJBVSQOTNSU-SQWLQELKSA-N 324.449 4.578 0 40 DJAB Cc1c(C(=O)N[C@H]2CCCc3ccccc32)oc2ccccc12 3351834 IVJSOEWOSSSYHP-KRWDZBQOSA-N 305.377 4.549 0 40 DJAB Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccccc2Cl)c(C)c1 3556359 KFAPJLJWTVFEKE-CQSZACIVSA-N 317.816 4.671 0 40 DJAB Cc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1 6339506 LYPQSYWQVVRPLO-UHFFFAOYSA-N 301.389 4.843 0 40 DJAB CC(C)CCNC(=O)c1ccccc1SCc1ccccc1 10372361 LMEOFOGXQHJOCV-UHFFFAOYSA-N 313.466 4.755 0 40 DJAB CSc1ccccc1NC(=O)CCSc1ccc(C)cc1 10511884 HTVKZBUNHFPQEW-UHFFFAOYSA-N 317.479 4.838 0 40 DJAB C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(C)C(=O)CC[C@]34C)[C@@]1(C)CCC(=O)C2 13400494 CSZVYTXWPBAFKM-MNXAEDQJSA-N 316.485 4.948 0 40 DJAB biogenic CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccccc1 20495263 BZMYIZSZVKTYOL-KRWDZBQOSA-N 301.817 4.857 0 40 DJAB Clc1ccc(-c2nc(CN3CCc4ccccc4C3)co2)cc1 31083537 BSRVBOOHONZDBT-UHFFFAOYSA-N 324.811 4.553 0 40 DJAB Cc1ccc(COc2ccc(/C=C/C(=O)OC(C)C)cc2)cc1 62715045 NNDOHLPEIOWCSE-JLHYYAGUSA-N 310.393 4.539 0 40 DJAB Cc1cccnc1Nc1nc(-c2csc(C)c2C)cs1 96124454 NKJUENCZKGHTKU-UHFFFAOYSA-N 301.440 4.935 0 40 DJAB COc1ccc(CCC(=O)Nc2cc(Cl)ccc2C)cc1C 225304293 NKAZKOYSCKPBAH-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB COC(=O)CCCCC(=O)c1cccc(-c2ccccc2)c1C 575358688 ZZTUMBWDRPHTOD-UHFFFAOYSA-N 310.393 4.578 0 40 DJAB Cc1cc(C)cc(NC(=O)CSCc2ccc(Cl)cc2)c1 31552 DRKUNUVEXXMEPL-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB CCN(CC)c1cccc(OC(=O)Nc2ccc(Cl)cc2)c1 3182790 LONRSCQYYZZBBO-UHFFFAOYSA-N 318.804 4.797 0 40 DJAB Cc1ccc(Nc2cc(C)nc3c(-c4ccccc4)cnn23)cc1 5305654 VMTCRPKHJXOROF-UHFFFAOYSA-N 314.392 4.757 0 40 DJAB O=C(CSc1ccc2ccccc2c1)Nc1ccccc1F 5905871 MTIQYTMYFSXFMD-UHFFFAOYSA-N 311.381 4.710 0 40 DJAB Cc1cc(C)cc(NC(=O)c2occc2COc2ccccc2)c1 11424627 QIGHNDNAMCVVQA-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB CCCCc1ccc(NC(=O)C2=Cc3ccccc3OC=C2)cc1 11689861 VXMFOHOIZDGDTO-UHFFFAOYSA-N 319.404 4.957 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1cc(C)ccc1C 20044778 UPVWXJUXKOFKKK-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)C1(c2ccc(F)cc2)CC1 21695736 RBYWTVCNMCXTPT-UHFFFAOYSA-N 323.289 4.515 0 40 DJAB COc1ccc(-c2csc(Nc3ccccn3)n2)cc1Cl 23625577 MUKNQBRSTFMKMK-UHFFFAOYSA-N 317.801 4.611 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)N(C)[C@H]1CCc2ccccc21 40099235 FVPSWBWXQWESBW-KRWDZBQOSA-N 314.816 4.800 0 40 DJAB Fc1cc(F)cc(NCc2cc(CN3CCCCC3)cs2)c1 45796096 CGJSBKKHBFSYLY-UHFFFAOYSA-N 322.424 4.624 0 40 DJAB C[C@@H](NCc1c[nH]c(-c2ccccc2)n1)c1ccc(Cl)s1 75093155 RKKUPKDWKVHFGQ-LLVKDONJSA-N 317.845 4.642 0 40 DJAB CC[C@H](C)Sc1ccc(NCc2nnc(C3CC3)o2)c(C)c1 89942341 AOCDJXJLPYMZND-LBPRGKRZSA-N 317.458 4.758 0 40 DJAB Fc1ccc([C@H](SC2=NCCS2)c2ccccc2)cc1 95961406 VARIPIRKTXLSNF-OAHLLOKOSA-N 303.427 4.751 0 40 DJAB C[C@@H](N[C@H](c1ccccc1)C1CC1)c1occc1Br 95967200 NARUBECAUNHION-IAQYHMDHSA-N 320.230 4.844 0 40 DJAB CC(C)n1ccc2cc(C(=O)Nc3ccc4cc[nH]c4c3)ccc21 96231532 YGTORZYSZMIWII-UHFFFAOYSA-N 317.392 4.956 0 40 DJAB C[C@H]1C[C@@H](C)C[C@]2(C1)Nc1ccccc1C(=O)N2c1ccccc1 239347096 MCFXJQPYYSUTSK-JIPZTSHUSA-N 320.436 4.911 0 40 DJAB CCCCOc1ccc(/C=C2/C(=O)N(CC)c3ccccc32)cc1 409198113 XMCVLRQZWCUKQN-XDJHFCHBSA-N 321.420 4.773 0 40 DJAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(Cl)cc1 41387 ITQQXEQFJGRRTC-PWSUYJOCSA-N 318.631 4.870 0 40 DJAB Clc1cc(Cl)cc([C@]2(CC(Cl)(Cl)Cl)CO2)c1 2004095 IBZHOAONZVJLOB-VIFPVBQESA-N 320.430 4.979 0 40 DJAB in-vitro CCN(CC)CCOc1ccc(C)cc1[C@H](C)c1ccccc1 2042914 ALBUBMYBEPOFBZ-GOSISDBHSA-N 311.469 4.867 0 40 DJAB CCOC(=O)c1nc(-c2ccccc2)oc1Nc1ccc(C)cc1 3109755 WPPJRRJQYLHFJC-UHFFFAOYSA-N 322.364 4.570 0 40 DJAB O=C(CCCOc1ccccc1)Nc1cccc2ccccc12 3549091 IPYOBUMFWQSQEN-UHFFFAOYSA-N 305.377 4.638 0 40 DJAB CCCN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O 6657317 XURHNVDOWIOYLO-GHRIWEEISA-N 323.417 4.800 0 40 DJAB COc1ccc([C@H]2CCCCCN2C(=O)Nc2ccccc2)cc1 7989315 OJYLVMVLOCLXGO-LJQANCHMSA-N 324.424 4.844 0 40 DJAB COc1cccc(CSc2nc3ccccc3n2C(F)F)c1 12767225 BMLRATVHQAIQLU-UHFFFAOYSA-N 320.364 4.732 0 40 DJAB COc1ccc(NC(=S)Nc2cccc(C)c2C)cc1Cl 13935134 DSDMUHOVFIBPBC-UHFFFAOYSA-N 320.845 4.774 0 40 DJAB Cc1ccc(C(=O)Nc2c(C)c(Cl)c(O)c(Cl)c2C)cc1 16779959 ODTSAKGFUYBDPZ-UHFFFAOYSA-N 324.207 4.877 0 40 DJAB Cc1cccc(Nc2c(C(=O)O)cnc3ccc(Cl)cc23)c1 19793869 CENAWCNFYBAJPC-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)c1ccc(F)c(F)c1F 28210600 PPUUGSGWZMXRTA-UHFFFAOYSA-N 320.097 4.663 0 40 DJAB CCc1ccc([C@H](C)NC(=O)[C@@H](C)Sc2ccccc2)cc1 36623212 GTXHVCWXSWVYFP-LSDHHAIUSA-N 313.466 4.607 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1ccc(Cl)cc1F 71761206 RZLWCVZSERLASW-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCCCNc1ncccc1[C@H]1CCCN1Cc1ccccc1 72213588 PGBTZSCIOQQIMK-LJQANCHMSA-N 309.457 4.631 0 40 DJAB Fc1cc(Br)ccc1OCc1cccc(Cl)c1 95915350 LTTLYLJBZDZIRB-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB Cc1cccc(C2(NCc3ccncc3Cl)CCCC2)c1 95963075 DMSVPFBKVQHFLI-UHFFFAOYSA-N 300.833 4.603 0 40 DJAB CC(C)Oc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 96655079 HGSGLDLSYKWNQF-UHFFFAOYSA-N 323.436 4.924 0 40 DJAB C[C@@H](c1ccc2ccccc2c1)N1CCC(c2ncc[nH]2)CC1 531188753 PNEJHIFVKYFTIH-HNNXBMFYSA-N 305.425 4.504 0 40 DJAB CCC[C@@H](CC1=CC=C[C@H]2C=CC=C[C@@H]12)NC(=O)OC(C)(C)C 584578029 CAURESXZACPLBQ-BPQIPLTHSA-N 315.457 4.925 0 40 DJAB Cc1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)ccc2c1=O 685938543 NPTQHNGPVRLWGH-UHFFFAOYSA-N 303.283 4.522 0 40 DJAB O=C(NCc1cc(-c2ccsc2)cs1)Nc1cccs1 1775969704 HDKCIOUKLLWMFC-UHFFFAOYSA-N 320.464 4.860 0 40 DJAB Cc1ccc(C)c(C(=O)NCc2ccc(Cl)cc2Cl)c1 3332655 QFNDWIWJHMZCRB-UHFFFAOYSA-N 308.208 4.540 0 40 DJAB Cn1c2ccccc2n2c(N=O)c(-c3ccc(Cl)cc3)nc12 4725900 KRPCAJSDAWNHSF-UHFFFAOYSA-N 310.744 4.544 0 40 DJAB COC(=O)CCCCCCCC[C@]1(C)C=CC([C@H](C)O)=CC1 4782857 RXXXGBJMULMZIX-QFBILLFUSA-N 308.462 4.554 0 40 DJAB Cc1ccc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1C 8279365 WZSMXKFIXJKZEO-AWEZNQCLSA-N 324.449 4.746 0 40 DJAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccnc1Cl 9141968 RTEGTLYSNIMBPV-UHFFFAOYSA-N 322.751 4.887 0 40 DJAB CCc1nn2c(Cl)cc(C)nc2c1-c1ccc(Cl)cc1 13732910 XVWBSGLCWJDKFB-UHFFFAOYSA-N 306.196 4.574 0 40 DJAB CCc1ccc([C@H](C)NC(=S)Nc2ccc(Cl)cc2)cc1 13931003 BLORVSLIYHBQTL-LBPRGKRZSA-N 318.873 4.950 0 40 DJAB Cc1ccc2c(NC(=O)c3cccc4ccccc34)cccc2n1 21595361 ZCIJXXHUTPFLBT-UHFFFAOYSA-N 312.372 4.949 0 40 DJAB O=C(c1ccccc1Cl)N(Cc1ccc2cc[nH]c2c1)C1CC1 32101741 UKBHSFOXDBHANK-UHFFFAOYSA-N 324.811 4.626 0 40 DJAB C[C@@H](SCc1ccccc1Cl)C(=O)Nc1ccccc1F 32907780 VTDOZMOOCKFOAO-LLVKDONJSA-N 323.820 4.740 0 40 DJAB CN(C(=O)c1cccc(Cl)c1Cl)[C@@H]1CCc2ccccc21 40049945 LXARVNDWBLBPRD-OAHLLOKOSA-N 320.219 4.753 0 40 DJAB CC(C)Oc1ccc([C@@H]2SCC(O)=Nc3ccsc32)cc1 71279485 DRRWAKHGDMINNZ-HNNXBMFYSA-N 319.451 4.960 0 40 DJAB CCN1[C@H](c2ccccc2)[C@@H](C)C(=O)[C@H](C)[C@@H]1c1ccccc1 95481286 SFCJAXKHIYXCGG-SMOSDQRPSA-N 307.437 4.646 0 40 DJAB COc1ccc(Cl)cc1NC(=O)CCc1ccc(C)c(C)c1 224286647 JBPWJGAGYBNYPN-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB CC(C)CN(CC(C)C)C(=O)c1ccc(Cl)c(Cl)c1 1600162 BVDQKFOKPUPZER-UHFFFAOYSA-N 302.245 4.748 0 40 DJAB O=C(c1ccccc1)N(Cc1ccccc1)CC1CCCCC1 2275990 OVXKBVJJQYMDFS-UHFFFAOYSA-N 307.437 4.909 0 40 DJAB Fc1ccc(CNCC[C@@H](Cc2ccccc2)c2ccco2)cc1 2374616 UHMGEDKDEHYYEM-IBGZPJMESA-N 323.411 4.925 0 40 DJAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(C(F)(F)F)cc1 3334591 MNACTHPRRODADC-MRXNPFEDSA-N 319.326 4.513 0 40 DJAB Cc1ccc2c(CC(=O)Nc3cccc(Cl)c3C)coc2c1 3554118 ICYVPAZHURMHIF-UHFFFAOYSA-N 313.784 4.884 0 40 DJAB Cc1cccc(C)c1NC(=O)COc1cc(Cl)ccc1Cl 3596522 WVPGQQOCALIGSH-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CCCCc1ccc(NCc2nc(-c3ccc(C)cc3)no2)cc1 3628148 OUQNMLIEQQZELJ-UHFFFAOYSA-N 321.424 5.000 0 40 DJAB CCC[C@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(C)O 4889102 BRKDPSAOJQTDPB-UWHLTILDSA-N 309.453 4.630 0 40 DJAB CC(C)[C@H]1CC[C@H]2[C@H](CC[C@H]3[C@](C)(C(N)=O)CCC[C@]23C)C1 5081035 CFTWIXKXWOXQRQ-STBDEUKGSA-N 305.506 4.767 0 40 DJAB C[C@@H]1CCCC[C@H]1NC(=O)C1c2ccccc2Oc2ccccc21 6839918 LFBGAMANKMGEKQ-RHSMWYFYSA-N 321.420 4.619 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1ccc(C)c(C)c1 11637148 PJWWDJXBOSMQGM-LJQANCHMSA-N 311.425 4.716 0 40 DJAB CCCC(=O)N1CCC[C@H]1c1cc(-c2ccccc2)cc(C)n1 19690773 MNDRMNJMSYBUKR-IBGZPJMESA-N 308.425 4.521 0 40 DJAB CN(C(=O)/C=C/c1ccc(Cl)cc1Cl)C1CCCCC1 22520536 COZALHIDQZMGBJ-CSKARUKUSA-N 312.240 4.798 0 40 DJAB Cc1ccc(C(C)C)cc1OCC(=O)NC1CCCCCCC1 23078406 WWMUTLNCMBCAGT-UHFFFAOYSA-N 317.473 4.726 0 40 DJAB CC(C)c1nnc(S[C@@H]2CCCc3ccccc32)n1C1CC1 32931641 IBBLPVSIZMUNRZ-MRXNPFEDSA-N 313.470 4.906 0 40 DJAB Cc1ccc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)c1 44928820 UDWUPJGFVVUVMK-UHFFFAOYSA-N 324.405 4.869 0 40 DJAB Clc1nc(-c2ccc(Br)cc2)sc1Cl 72220928 TYZGNYJLDAQWGW-UHFFFAOYSA-N 309.015 4.879 0 40 DJAB COCc1cccc(NCc2cccc(-c3cccnc3)c2)c1 95971358 DERHOJXGJWFHIA-UHFFFAOYSA-N 304.393 4.507 0 40 DJAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1CCCCCCCCCCC1 100980581 YEZWSLDNUMWFJV-QZTJIDSGSA-N 317.473 4.611 0 40 DJAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@@H](c3ccccc3)CC[C@@H]21 257294545 QUQRNVQFISRYFY-CGTJXYLNSA-N 310.393 4.772 0 40 DJAB Oc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 65034 HIKSDBXOPYKUQF-UHFFFAOYSA-N 313.360 4.746 0 40 DJAB COc1ccc(OCc2nc3ccccc3n2CCC(C)C)cc1 92261 ITBFXPOYUPWYOM-UHFFFAOYSA-N 324.424 4.670 0 40 DJAB O=C(CCCCCN1CC[C@H](c2ccccc2)C1)c1ccccc1 1836372 GPDWSJFEXHOPHY-NRFANRHFSA-N 321.464 4.919 0 40 DJAB Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1 2699513 SWQLNZPPKYQUJB-UHFFFAOYSA-N 312.438 4.574 0 40 DJAB Cc1ccc(C2(c3ccc(C)cc3)OC(=O)c3ccccc32)cc1 4342445 IGUVEAWTILYVLT-UHFFFAOYSA-N 314.384 4.766 0 40 DJAB Cc1ccc(C)c(Cn2c([C@@H]3CCCO3)nc3ccccc32)c1 4386861 JHEARUVBLQFZJA-IBGZPJMESA-N 306.409 4.553 0 40 DJAB O=C1c2ccccc2[C@H]2c3ccccc3Sc3cccc1c32 4523776 ANLUABQJLNGJFJ-SFHVURJKSA-N 300.382 4.876 0 40 DJAB Cc1nc(NCc2ccccc2)c2oc3ccc(Cl)cc3c2n1 5163379 IIEUUSOPIXGXEG-UHFFFAOYSA-N 323.783 4.950 0 40 DJAB Cc1cc(C)c(NC(=O)/C=C/c2ccc3ccccc3n2)c(C)c1 5986578 WUPTUNMNUOXNBS-ZHACJKMWSA-N 316.404 4.812 0 40 DJAB Cc1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1 6747492 LAXJDVJSHIAYOL-UHFFFAOYSA-N 323.367 4.570 0 40 DJAB Cc1nc(Nc2ccc3oc(C)nc3c2)c2c(C)c(C)sc2n1 9465707 PZQIWCIQNAEZQX-UHFFFAOYSA-N 324.409 4.810 0 40 DJAB Cc1ccc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)cc1 12562083 RIXVNKFEBJDSBU-FQEVSTJZSA-N 311.388 4.984 0 40 DJAB CCN1C(=O)[C@@H](Cc2oc3ccc(F)cc3c2C)c2ccccc21 15018040 NESQVUSTSDAFDA-INIZCTEOSA-N 323.367 4.573 0 40 DJAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(C2CCCCC2)cc1 17301742 OMUCAVVQAAFCGL-UHFFFAOYSA-N 323.392 4.715 0 40 DJAB CCCNc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 36614095 ZHYKKCUKLGRDFA-UHFFFAOYSA-N 315.726 4.638 0 40 DJAB CNCc1ccc(Cl)cc1Oc1ccc(F)c(Cl)c1 40380450 CPLHAFLWFOQFKD-UHFFFAOYSA-N 300.160 4.644 0 40 DJAB Cc1ccc(-c2nc(COc3cnc(Cl)cc3C)co2)cc1 89641208 PDRZMFHIWNHLFT-UHFFFAOYSA-N 314.772 4.586 0 40 DJAB Cc1cc(C)c(C(=O)N(C)Cc2ccc(Cl)cc2)cc1C 225651943 WAERHGWUNYSRNO-UHFFFAOYSA-N 301.817 4.537 0 40 DJAB CC[C@H](NC(=S)Nc1ccccc1F)c1ccccc1C 225756846 DGQOOVKMWZYHSV-HNNXBMFYSA-N 302.418 4.572 0 40 DJAB O=C1CCCc2c1n(Cc1ccccc1)c1ccc(Cl)cc21 478554 GUWZWNLNYSCIKY-UHFFFAOYSA-N 309.796 4.862 0 40 DJAB O=C(O)c1ccccc1-c1ccc(C(F)(F)F)c(Cl)c1 2540219 BFBPEAMTGIGDID-UHFFFAOYSA-N 300.663 4.724 0 40 DJAB Clc1ccc(-c2cn3ccccc3[n+]2Cc2ccccc2)cc1 2684325 SDRYZWKEGLCRQR-UHFFFAOYSA-N 319.815 4.596 0 40 DJAB O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1C[C@@H]1c1ccccc1 2740131 DBPRVJLQLQDULD-HZPDHXFCSA-N 320.417 4.552 0 40 DJAB Cc1ccc(C(NC(=O)c2ccccc2)=C(Cl)Cl)cc1 3013834 BASQACUKIAADAJ-UHFFFAOYSA-N 306.192 4.529 0 40 DJAB Cc1[nH]c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2c1C 3421153 APZSWYRGUDRXHH-LJQANCHMSA-N 318.420 4.592 0 40 DJAB CC[C@H](C)NC(=S)Nc1ccc(Oc2ccccc2)cc1 4741417 LEHBAEMMVDHNSV-ZDUSSCGKSA-N 300.427 4.564 0 40 DJAB CCCCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1 6629403 RDWQUGNFLUMBFD-UHFFFAOYSA-N 302.418 4.977 0 40 DJAB CC(C)c1ccc(CCC(=O)N[C@@H](C)CCc2ccccc2)cc1 10339038 NBRFMMVTKBOCQN-SFHVURJKSA-N 323.480 4.880 0 40 DJAB Cc1cccc(CNC(=O)c2ccc(-c3ccccc3)cc2)c1 10447555 OKCKQMAWYHGDSM-UHFFFAOYSA-N 301.389 4.592 0 40 DJAB Cc1ccc2nc(NC(=O)c3cc(Cl)ccc3F)sc2c1 13003570 CSLPZXYCKRPNBL-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB Cc1noc(C(C)C)c1C(=O)N[C@H](C)c1cccc2ccccc12 13004115 SJRNVQSMFSSRGE-CYBMUJFWSA-N 322.408 4.751 0 40 DJAB CC(C)(C)c1cccc(CCOc2ncnc3ccccc23)c1 22115216 CWLDBWRJTOVMNF-UHFFFAOYSA-N 306.409 4.549 0 40 DJAB Cc1ccccc1[C@H](NC(=O)c1ccccc1)c1ccccc1 22530576 JHQMKTWGGHLDSC-HXUWFJFHSA-N 301.389 4.514 0 40 DJAB Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(F)c(F)c2F)cc1C 22540206 AGQCYUHZCDWXLD-GFCCVEGCSA-N 321.342 4.520 0 40 DJAB CSc1cccc(NC(=O)[C@H](C)Sc2ccccc2)c1 24068645 NWNKIRLDIZNSJZ-LBPRGKRZSA-N 303.452 4.528 0 40 DJAB C[C@@H]1c2ccsc2CCN1C(=O)c1cc2ccccc2s1 30549468 BEJIWRPAZUJNDO-LLVKDONJSA-N 313.447 4.722 0 40 DJAB Cc1cc([C@H]2CCCN2C(=O)Nc2cccc3ccccc23)on1 32937729 UGSZAYCFUDTIBK-QGZVFWFLSA-N 321.380 4.505 0 40 DJAB Cc1c(CNC(C)C)c2cc(OC(C)C)ccc2n1C(C)C 223769777 SDKBLIHNYHQUBS-UHFFFAOYSA-N 302.462 4.816 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(Cl)c1 224998739 UIMXFCSSWRKDRR-UHFFFAOYSA-N 313.706 4.920 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2c(F)cccc2F)cc1C 225706916 VLPFTTYHAYVOED-GFCCVEGCSA-N 320.408 4.629 0 40 DJAB Cc1cccc(NC(=S)N[C@@H](c2ccccc2C)C(C)C)c1 225759579 OWEOWKZOROBNSE-GOSISDBHSA-N 312.482 4.987 0 40 DJAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 409134328 OSXUHEQMEQWYGP-LBPRGKRZSA-N 305.830 4.768 0 40 DJAB CC1=CC(C)(C)Nc2ccc(OC(=O)/C=C/c3ccccc3)cc21 198928 UBNSSRNKBLFIKH-FMIVXFBMSA-N 319.404 4.913 0 40 DJAB Fc1c(F)c2c(c(F)c1Br)Oc1ccccc1O2 553172 IFVDIWDDSPGBAO-UHFFFAOYSA-N 317.060 4.764 0 40 DJAB CN(C)CCOc1ccccc1Cc1ccc(Cl)cc1Cl 1586338 BGGVNTDQDVWNFP-UHFFFAOYSA-N 324.251 4.525 0 40 DJAB CCC(CC)(COC(=O)c1ccc(N)cc1)C1CCCCC1 1710560 KVUWMUCNBLTTQY-UHFFFAOYSA-N 303.446 4.812 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)N2CCCc3ccccc32)cc1 2086203 SJWAWVYRVXKMHU-SDNWHVSQSA-N 305.421 4.803 0 40 DJAB Cc1cc(F)ccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 3431128 PAJQRKQJCDCLSG-GFCCVEGCSA-N 321.779 4.502 0 40 DJAB O=C(Nc1cc(Cl)ccc1Cl)c1ccc2ccccc2n1 5904560 OAZMAJYPZWBWHP-UHFFFAOYSA-N 317.175 4.794 0 40 DJAB O=C(Oc1cccc2ccccc12)c1cccc(-n2cccc2)c1 8025393 JBAZPLPNNPQEEF-UHFFFAOYSA-N 313.356 4.850 0 40 DJAB COc1c(C)cccc1C(=O)Nc1cccc(Cl)c1Cl 14258250 FHAWVQAPYUYJLP-UHFFFAOYSA-N 310.180 4.563 0 40 DJAB Fc1cccc(COc2cccc3ccc(N4CCCC4)nc23)c1 17170723 FTGQYQPTMHRUNB-UHFFFAOYSA-N 322.383 4.553 0 40 DJAB O=C(Nc1cccc(Cl)c1Cl)c1cc(F)ccc1F 28210756 MBKDGBKYRDEWRO-UHFFFAOYSA-N 302.107 4.524 0 40 DJAB CCc1cc(N)cc2nc(-c3cc(Cl)ccc3Cl)oc12 73642605 QTUKCBCCLZRHOY-UHFFFAOYSA-N 307.180 4.946 0 40 DJAB Brc1cccc(-c2csc(-c3ccncc3)n2)c1 106040540 RIXSNLPVCFHNSP-UHFFFAOYSA-N 317.211 4.635 0 40 DJAB COc1ccc(CCC(=O)Nc2cccc(Cl)c2C)cc1C 224111101 GMCXCBHBWKIXJF-UHFFFAOYSA-N 317.816 4.537 0 40 DJAB COc1ccc(S[C@H](C)C(=O)NC(C)(C)CC(C)(C)C)cc1 224339126 GUSPBQXSBIZDKB-CYBMUJFWSA-N 323.502 4.507 0 40 DJAB C[C@H]1Cc2ccccc2N1C(=O)Nc1ccc(Cl)c(Cl)c1 115564 WMGKMPFOQONOCY-JTQLQIEISA-N 321.207 4.977 0 40 DJAB Cc1ccc(-c2nnc(SCC(C)C)n2-c2ccccc2)cc1 422892 UHPZPOZJSFSXQM-UHFFFAOYSA-N 323.465 4.991 0 40 DJAB CCc1ccccc1NC(=O)COc1ccc([C@@H](C)CC)cc1 505774 JPCQTNFLEZTJBR-HNNXBMFYSA-N 311.425 4.780 0 40 DJAB CC[C@H](C)n1c(-c2cccs2)nc2nc3ccccc3nc21 541119 MVIZQVBDUVVXQS-NSHDSACASA-N 308.410 4.679 0 40 DJAB Brc1ccc(-c2csc(-c3ccccn3)n2)s1 3339348 BBFAEMARMSPUML-UHFFFAOYSA-N 323.240 4.696 0 40 DJAB O[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)Cl 4050786 QREZQAIEYAIZEJ-HNNXBMFYSA-N 307.727 4.700 0 40 DJAB CCn1cc(NC(=O)N2c3ccccc3C[C@H]2C)c2ccccc21 5266115 QRXZUGSTBVEBSS-CQSZACIVSA-N 319.408 4.644 0 40 DJAB Cc1ccc(-c2ccsc2C(=O)NCc2ccccc2)cc1 6788982 JQWVDJTUIDLAPP-UHFFFAOYSA-N 307.418 4.654 0 40 DJAB Cc1cc(C)c2nc(SCC(=O)c3ccco3)cc(C)c2c1 6822236 JZLOTSAVXAPNEB-UHFFFAOYSA-N 311.406 4.728 0 40 DJAB Cc1cc(C)cc(Oc2nc3ccccc3nc2N2CCCC2)c1 64438532 DRSZFMHUQBTRBE-UHFFFAOYSA-N 319.408 4.639 0 40 DJAB Cc1cccc(Cl)c1NC(=O)[C@H]1C[C@H]1c1ccc(F)cc1 72306409 LCXZKJWWFIQMQD-KBPBESRZSA-N 303.764 4.530 0 40 DJAB O=C(c1ccccc1)c1ccc2[nH]c(-c3cccs3)nc2c1 98073312 FKPRBNDYLCBHAM-UHFFFAOYSA-N 304.374 4.522 0 40 DJAB Cc1cc(C)c([C@H](C)NC(=O)/C=C/c2ccc(F)cc2)cc1C 223395198 NUSOBCKZOHKQEU-JCVNQNCUSA-N 311.400 4.642 0 40 DJAB CCC1(CC)C[C@@H](NC(=O)c2cccs2)c2ccccc2O1 225775940 VIUYQSYMWXAANN-CQSZACIVSA-N 315.438 4.561 0 40 DJAB Cc1csc2nc(SCc3ccc(Cl)cc3)nc(O)c12 408597864 SQJRPKQFDOOGRO-UHFFFAOYSA-N 322.842 4.651 0 40 DJAB CCCCC/C=C/C[C@H](C)[C@H](OC)[C@@H](NC)C(=O)CCCC 1570007651 RTFCOSZLHWTMTN-INBFNXEVSA-N 311.510 4.511 0 40 DJAB Cc1ccc(NC(=O)COc2cc(Cl)ccc2Cl)cc1C 130363 IGOZFHZCXGQSKX-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB COc1ccc2c(c1)SCC1=C2CC[C@@]2(C)C(=O)CCC[C@@H]12 384071 QNPGQRGXDQIWKA-QFBILLFUSA-N 314.450 4.724 0 40 DJAB Clc1ccc(COCc2cnc(Cl)s2)c(Cl)c1 1392600 BWKNTTBZDUJYAB-UHFFFAOYSA-N 308.617 4.820 0 40 DJAB Cc1ccccc1C(=O)Nc1ccc(Br)cc1Cl 7748361 ZLNUKAJIFWZVFJ-UHFFFAOYSA-N 324.605 4.663 0 40 DJAB CCOc1cc(CNC(C)(C)C)ccc1OCc1ccccc1 8254603 PPZIRABHGBMOMK-UHFFFAOYSA-N 313.441 4.552 0 40 DJAB O=C(Nc1cccc(Cl)c1)N(C1=NCCC1)c1ccccc1 10165983 MBMSENILERWFEZ-UHFFFAOYSA-N 313.788 4.571 0 40 DJAB Cc1ccc(Cl)c(OC(=O)Cn2c(C)cc3ccccc32)c1 14671214 WDYHTYIBOPBLGR-UHFFFAOYSA-N 313.784 4.517 0 40 DJAB CC[C@H](C)[C@@H](C(=O)Nc1ccc(F)cc1F)c1ccccc1 15004208 WWOFJGNLBVVMEV-YVEFUNNKSA-N 303.352 4.733 0 40 DJAB c1ccc(CN2[C@H]3Oc4ccccc4[C@@H]2Oc2ccccc23)cc1 31760899 ANJMNTPGOGKBJS-SFTDATJTSA-N 315.372 4.671 0 40 DJAB Cc1ccc(C(C)C)c(OCCn2c(C)nc3ccccc32)c1 31903303 HXHLYXQSCAZCLX-UHFFFAOYSA-N 308.425 4.856 0 40 DJAB Cc1cc2nc(-c3cc(Cl)c(N)c(Cl)c3)[nH]c2cc1C 45954338 PRPAECMMYCDVTB-UHFFFAOYSA-N 306.196 4.736 0 40 DJAB CC[C@@H]1CCCCN1C(=O)c1ccc(OC)c(-c2ccccc2)c1 64860094 ACAWVSZJTWKDEI-GOSISDBHSA-N 323.436 4.767 0 40 DJAB COc1ccc2nc(Sc3ccc(C)cc3)c(C=O)cc2c1 89261567 UQAXBXYJHRPPMJ-UHFFFAOYSA-N 309.390 4.516 0 40 DJAB CCn1cc(C(=O)N(C2CCCCC2)C2CC2)c2ccccc21 95373501 SJZVORMIIIYLMK-UHFFFAOYSA-N 310.441 4.599 0 40 DJAB Cc1noc2c1[C@@H](c1ccccc1)C1=C(O)CC(C)(C)CC1=N2 102727966 VFJXMWYZBZWXJM-MRXNPFEDSA-N 308.381 4.833 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2 215993085 UYGGMNNTDHZALQ-AVRGHOLYSA-N 323.889 4.516 0 40 DJAB Cc1cc(Cl)ccc1NC(=O)c1ccccc1OC(C)C 219732670 YJDHUKQQGZIIIN-UHFFFAOYSA-N 303.789 4.688 0 40 DJAB CCOc1ccc(NC(=O)C(C)(C)c2ccc(Cl)cc2)cc1 225959847 QCEHUTCWCHIUEP-UHFFFAOYSA-N 317.816 4.655 0 40 DJAB C[C@@H]1CN(C(=O)c2cccc(OC3CCCC3)c2)c2ccccc21 553147880 XATQSJKFHHNENW-OAHLLOKOSA-N 321.420 4.772 0 40 DJAB Fc1cccc(Cl)c1CSc1nccn1-c1ccccc1 1389967 KMMLEPLHBVLJNA-UHFFFAOYSA-N 318.804 4.957 0 40 DJAB CC[C@H]1CCCCN1C(=O)/C=C/c1c(Cl)cccc1Cl 1480325 SCMAIBKNVRPOJJ-VMPCVLLUSA-N 312.240 4.798 0 40 DJAB O[C@](c1ccccc1)(c1ccc2ccccc2n1)c1cccs1 4774256 PQANFMIRTHJLRU-HXUWFJFHSA-N 317.413 4.581 0 40 DJAB O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 5034711 HXDYFYMTMBIZIB-UHFFFAOYSA-N 314.344 4.747 0 40 DJAB CSc1cccc(NC(=O)CSCc2ccc(C)cc2)c1 7094411 MAFPYMYEZKAWOF-UHFFFAOYSA-N 317.479 4.589 0 40 DJAB Cc1cc(C)cc(NC(=O)c2sc(-c3ccccc3)nc2C)c1 7995911 BNNIXWANXCRLRH-UHFFFAOYSA-N 322.433 4.988 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1ccc(-c2ccccc2F)o1 8277383 MATAYZCPIUGXFJ-UHFFFAOYSA-N 313.303 4.786 0 40 DJAB Cn1c(-c2ccccc2)c(-c2csc(N)n2)c2ccccc21 9751178 WSVGAFVVROJXQG-UHFFFAOYSA-N 305.406 4.551 0 40 DJAB CC(=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 12869463 AURFZBICLPNKBZ-BSGOZNNNSA-N 318.501 4.595 0 40 DJAB endogenous,in-man CCc1ccccc1NC(=O)[C@@H](C)Oc1ccc2ccccc2c1 13689041 KHVWRUWQOOQIOU-OAHLLOKOSA-N 319.404 4.808 0 40 DJAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(Oc3ccccc3)cc2)C1 14232394 PCUVVDPJOBYXRL-IYBDPMFKSA-N 309.409 4.597 0 40 DJAB Cc1c(Cl)c(-c2ccc3c(c2)CCC(=O)N3)nc2ccccc12 15453966 OZMRBISGCUHKPK-UHFFFAOYSA-N 322.795 4.748 0 40 DJAB Cc1cc2c(c(C)c1Cl)CN(Cc1ccc(Cl)cc1)CO2 19848813 WJSWQZUFBHXQSF-UHFFFAOYSA-N 322.235 4.962 0 40 DJAB Cc1ccc(-n2nc(-c3ccc(Cl)cc3)cc2N)cc1Cl 35655376 RSZAYQDGWIMNJW-UHFFFAOYSA-N 318.207 4.737 0 40 DJAB CCc1ccccc1NC(=O)/C=C/c1cc2cc(OC)ccc2o1 67339840 SXVKRUSQKGJKIH-PKNBQFBNSA-N 321.376 4.656 0 40 DJAB Cc1nc(Sc2ccccc2)ccc1C(=O)c1ccccc1 72224222 YGEKHCGZOPPPFE-UHFFFAOYSA-N 305.402 4.772 0 40 DJAB CC(C)c1cc(Br)c2oc(-c3cccnc3)nc2c1 73638637 ONBAORIBSFNSRA-UHFFFAOYSA-N 317.186 4.776 0 40 DJAB COc1ccc2c(c1)CCc1sc(Nc3ccc(C)cc3)nc1-2 408878922 BSSWQSYVAPFHNB-UHFFFAOYSA-N 322.433 4.969 0 40 DJAB O=C(c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C1CC1 573740 HCGJYHTVPDRIIE-UHFFFAOYSA-N 309.796 4.936 0 40 DJAB Cc1cc(Nc2ccccc2C(=O)O)c2cccc(Cl)c2n1 1276470 PUIZQMRNXPMOCN-UHFFFAOYSA-N 312.756 4.638 0 40 DJAB Cc1nc(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc1C 1945805 KSYLZQHUILPZOL-JXMROGBWSA-N 300.427 4.535 0 40 DJAB O=C(N[C@H]1CCCc2ccccc21)c1cc(Cl)ccc1Cl 2660855 GLEMSUNYLOJYNA-INIZCTEOSA-N 320.219 4.801 0 40 DJAB C/C=C/c1ccc(OCc2nc3ccccc3s2)c(OC)c1 5455822 FMHISXQPNFNEQL-ZZXKWVIFSA-N 311.406 4.917 0 40 DJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(Cl)cc(Cl)c1 5888750 AISHDZBMKXEKKU-UHFFFAOYSA-N 324.251 4.692 0 40 DJAB O=C(Nc1ccccc1-c1ccccc1)c1cccnc1Cl 6116774 LLPUJNYVYYGTEP-UHFFFAOYSA-N 308.768 4.654 0 40 DJAB O=C(Oc1cccc2ccccc12)c1cccc(OC(F)F)c1 6213592 NFJNRXQMTDZOPQ-UHFFFAOYSA-N 314.287 4.660 0 40 DJAB O=C(Nc1cccc(C(F)(F)F)c1)C1(c2ccccc2)CCC1 8113100 DTVXEYKLRSAFIK-UHFFFAOYSA-N 319.326 4.766 0 40 DJAB CCOc1ccccc1NC(=O)[C@@H](C)Sc1ccc(C)cc1 12412490 HLQPDDNRPWSNNN-CQSZACIVSA-N 315.438 4.513 0 40 DJAB Oc1ccc(-c2nccc(-c3ccc(Cl)cc3Cl)n2)cc1 13125629 FJKGHFSIYGQJCT-UHFFFAOYSA-N 317.175 4.823 0 40 DJAB Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3ccco3)C2)c1 13126329 KCFAAGAGYIRJOJ-UHFFFAOYSA-N 316.360 4.939 0 40 DJAB CC[C@H](CNC(=O)Cc1ccc2ccccc2c1)c1ccccc1 18152926 XBTBAALEWCVRDQ-GOSISDBHSA-N 317.432 4.692 0 40 DJAB CCc1ccccc1Nc1cc(C)nc2ccc(C(=O)O)cc12 19793901 FAKUITRMPIDVND-UHFFFAOYSA-N 306.365 4.547 0 40 DJAB CCCCCCC(=O)Nc1ccc(-c2ccc(CO)o2)c(C)c1 20136712 DEQVROGWKSTMBY-UHFFFAOYSA-N 315.413 4.656 0 40 DJAB CC(C)c1n[nH]c(SC(c2ccccc2)c2ccccc2)n1 21233734 PMCRSTISPOWFKM-UHFFFAOYSA-N 309.438 4.810 0 40 DJAB c1ccc2c(N3CCCCCC3)nc(NC3CCCCC3)nc2c1 41149509 WROKJEDEMBQIHJ-UHFFFAOYSA-N 324.472 4.755 0 40 DJAB C[C@H](CNC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1 43159463 MUTRHYXUQVMSSM-GFCCVEGCSA-N 322.330 4.631 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1Cl 44903476 SEODUMIVWAJQIF-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc2ccccc2c1 44946467 BYYOMSAKALAWEK-IBGZPJMESA-N 323.367 4.775 0 40 DJAB Cc1cc(N(C)Cc2ccccc2)ncc1SC(C)(C)C 72223409 KKVMAJOKWGHFCT-UHFFFAOYSA-N 300.471 4.917 0 40 DJAB CCCCOc1c(C)cc(CNC(=O)OC(C)(C)C)cc1C 95095331 CLSQTIWKEADDOI-UHFFFAOYSA-N 307.434 4.507 0 40 DJAB CC[C@H](NC(=O)c1cc(C)c(C)cc1C)c1ccc(OC)cc1 225646791 ANULZJVGJVXYEO-IBGZPJMESA-N 311.425 4.502 0 40 DJAB CC(C)C(=O)N(c1ccccc1)[C@H]1C[C@H](C)Nc2ccccc21 332746 KLNRFEANOBVSAV-KXBFYZLASA-N 308.425 4.621 0 40 DJAB Cc1ccccc1Nc1c(-c2ccsc2)nc2ncccn12 428774 MOKZSAHXAHBHKE-UHFFFAOYSA-N 306.394 4.510 0 40 DJAB C[C@H](OC(=O)c1ccc2ccccc2n1)c1ccccc1Cl 3435525 IJJKZAAJCZGWRE-LBPRGKRZSA-N 311.768 4.806 0 40 DJAB Cc1ccc(C)c2sc(NC(=O)c3ccc(Cl)cc3)nc12 4330780 POYXHJPWBATSGW-UHFFFAOYSA-N 316.813 4.819 0 40 DJAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCC1CCCCC1 5670609 SEFPUCBRUKJAKO-VQHVLOKHSA-N 312.240 4.703 0 40 DJAB Cc1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)cc1C 5756002 KIYCCUNWVUXWQR-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB CCCCCC(=O)NC(=S)Nc1ccccc1[C@H](C)CC 6240716 GVAKEWNTLVESMS-CYBMUJFWSA-N 306.475 4.593 0 40 DJAB CCOC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1 6604273 DOPBEPYJIQAQLB-UHFFFAOYSA-N 309.390 4.654 0 40 DJAB Cc1ccc(NC(=S)Nc2ccc(Cl)cc2F)cc1F 7351275 KVQXQQGDTXUSHJ-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1ccc2nc(-c3ccc(NC(=O)CC(C)C)cc3)oc2c1 8908801 DOFBHFGAGUFEPP-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB C[C@H](NC(=O)c1cc2ccccc2[nH]1)c1cccc2ccccc12 17840816 XLXUKYDIQFPOCY-AWEZNQCLSA-N 314.388 4.812 0 40 DJAB in-vitro Cc1ccc(CN(C)C(=O)c2ccc(Cl)cc2Cl)cc1 20462672 DEFSKXCJNDZKLN-UHFFFAOYSA-N 308.208 4.574 0 40 DJAB C[C@@H]1C[C@H]1C(=O)Nc1ccccc1Oc1ccccc1Cl 21707146 SLCAOMPYKGDFKT-VXGBXAGGSA-N 301.773 4.727 0 40 DJAB O=C(O)CCc1ccc(/C=C/C=C/C=C\c2ccccc2)cc1 31416155 SINKVNIAFSCCOS-JMQHGYJVSA-N 304.389 4.987 0 40 DJAB CCN(Cc1ccncc1)Cc1cccc(Oc2ccccc2)c1 33707435 RXHVEMGWAMEHHS-UHFFFAOYSA-N 318.420 4.896 0 40 DJAB Cc1cc2ncn(Cc3nc(-c4cccs4)oc3C)c2cc1C 37143054 CQHLDCXCJULBJS-UHFFFAOYSA-N 323.421 4.726 0 40 DJAB Cc1c(F)cccc1NC(=S)Nc1cccc2c1CCCC2 71760520 KSTUJQAKTNNKGZ-UHFFFAOYSA-N 314.429 4.822 0 40 DJAB Cc1nc(C(C)C)sc1C(=O)N1CC[C@H](C)[C@@H]2CCCC[C@@H]21 71926982 NTWAQBGTIRPLSJ-QEJZJMRPSA-N 320.502 4.616 0 40 DJAB Cc1cc(C(=O)N[C@H](c2ccsc2)c2cccs2)c(C)o1 390826443 LKBQGUQZIYBAHW-OAHLLOKOSA-N 317.435 4.539 0 40 DJAB COc1ccc(-c2cn3c(n2)sc2cc(C)ccc23)c(OC)c1 151501 VHWWBURPXIXUBV-UHFFFAOYSA-N 324.405 4.542 0 40 DJAB CCc1nc2ccccc2c(C(=O)Nc2cccc(C)c2)c1C 411443 JNBGAOFFUZXLKP-UHFFFAOYSA-N 304.393 4.666 0 40 DJAB O=C(Nc1cccc2ccccc12)N1N=CC[C@@H]1c1ccccc1 520169 JASHXIGPEHHYSO-LJQANCHMSA-N 315.376 4.805 0 40 DJAB Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)c(Cl)c1 569732 PIIFVYDGJREKKI-UHFFFAOYSA-N 314.816 4.501 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)Nc1ccccc1 1006340 AUQGEKNCZBZPFB-UHFFFAOYSA-N 301.389 4.847 0 40 DJAB c1ccc(C2=NN(c3ccccc3)[C@@H]3c4ccccc4C[C@H]23)cc1 4146899 BMPYNJMSUJGDCT-IFMALSPDSA-N 310.400 4.825 0 40 DJAB CCCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1 4663238 HYYBXGUYKQHPTD-GXDHUFHOSA-N 309.409 4.969 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1 6010632 SESYENRHTXROMI-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB O=C(N[C@H](c1ccccc1)c1ccco1)c1cc2ccccc2o1 7808835 FZRPCUPSHAXFTC-LJQANCHMSA-N 317.344 4.545 0 40 DJAB CC(C)Cc1ccc([C@H](NC(=O)C2CC2)c2cccs2)cc1 13000052 LNZADYUYZCKIDT-SFHVURJKSA-N 313.466 4.562 0 40 DJAB Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)C(C)C 14257878 DKCRFVRTPQHFRR-UHFFFAOYSA-N 310.422 4.866 0 40 DJAB C[C@@H]1C[C@@H]1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 16303310 QOMGIXVWKMTGDT-RISCZKNCSA-N 301.773 4.727 0 40 DJAB O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1 20031305 GIDPJQMOKXPFCB-UHFFFAOYSA-N 313.809 4.863 0 40 DJAB FC(F)(F)c1ccc(N2CCC(Cc3ccccc3)CC2)nc1 21548868 FOJRYDISOTXDTR-UHFFFAOYSA-N 320.358 4.560 0 40 DJAB CCOc1ccc(C(=O)Nc2c(CC)cccc2CC)cc1C 22250758 PUZPPGLBFDCUGT-UHFFFAOYSA-N 311.425 4.771 0 40 DJAB Cc1ccc(SCC(=O)Nc2ccc(C(F)F)cc2)cc1 408543353 OHQIBMJIGUWACH-UHFFFAOYSA-N 307.365 4.663 0 40 DJAB CCOc1c(Cl)cc(CNc2cccc(C)c2C)cc1OC 409118773 OBILPEVMMDLLQK-UHFFFAOYSA-N 319.832 4.976 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c(O)c1 4666378 QILNOOMXJMRWDX-HNNXBMFYSA-N 311.425 4.641 0 40 DJAB C[n+]1ccc(/C=C/c2ccc(-c3nc4ccccc4s3)o2)cc1 5002298 ZAZNMYVWRHLVEM-VOTSOKGWSA-N 319.409 4.551 0 40 DJAB CC(=O)Nc1ccc(SCc2nc3ccccc3s2)cc1 6919641 MIZKYYBZASRDKY-UHFFFAOYSA-N 314.435 4.547 0 40 DJAB Cc1cc(SCc2nc3ccccc3o2)nc2ccccc12 7778701 AZLRNTZUKSNZTK-UHFFFAOYSA-N 306.390 4.977 0 40 DJAB CC(C)CC(=O)Nc1ccc(N2CCC(C)CC2)c(Cl)c1 14268856 CPYUADLGBPHSAE-UHFFFAOYSA-N 308.853 4.561 0 40 DJAB CSc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1 16757605 SSIKXCRBJZYERC-UHFFFAOYSA-N 317.417 4.809 0 40 DJAB CCOc1ccc(CNc2cccc(Cl)c2C)cc1OC 21063001 CFZFHHKCLWDRNP-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccccc2Cl)c1 22531205 DLPQZUAVSWNLJS-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Cl 40114241 BOXQXTQOGBWRDR-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB CCCCN1CCCC[C@H]1c1ccc(N2CCCCCC2)nc1 72216667 WRFLYGVXIWRCJD-IBGZPJMESA-N 315.505 4.789 0 40 DJAB Cc1cccc2ccn(-c3ccc(Br)cc3F)c12 95915740 RVKOOZCUTQIKRQ-UHFFFAOYSA-N 304.162 4.841 0 40 DJAB CC1(C)C(c2nc(-c3ccc(Br)cc3)no2)C1(C)C 42405 WIXOBVWSPOHBMH-UHFFFAOYSA-N 321.218 4.649 0 40 DJAB O=C(Nc1ccc(Cl)cc1)c1ccc2c3c(cccc13)CC2 67651 CVGAZZPBZGKGOD-UHFFFAOYSA-N 307.780 4.844 0 40 DJAB O=C(c1cccs1)c1cn(Cc2ccccc2)c2ccccc12 573736 JRTKHVXGZCNWFP-UHFFFAOYSA-N 317.413 4.982 0 40 DJAB CSc1ccccc1C(=O)OCc1cccc2ccccc12 3436737 UMEHLZGZQRDEPQ-UHFFFAOYSA-N 308.402 4.919 0 40 DJAB CCOc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 3483044 XFKSKDQYENQGGI-UHFFFAOYSA-N 310.180 4.644 0 40 DJAB CC(C)(C)c1ccc(-c2nnc(NC3CCCC3)s2)cc1 4992815 KNBLZHKKTLDDGX-UHFFFAOYSA-N 301.459 4.857 0 40 DJAB Cc1nc2sc3c(c2c(N)c1Cc1ccccc1)CCCC3 5100847 AEIKBRSGABPCRP-UHFFFAOYSA-N 308.450 4.657 0 40 DJAB CCCCN(CCCC)C(=O)[C@H](C)Oc1cccc(Cl)c1 6042604 ISCISYOQBNFORV-AWEZNQCLSA-N 311.853 4.536 0 40 DJAB CSc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 6285091 UTLLMAKHYKPCJW-UHFFFAOYSA-N 311.328 4.680 0 40 DJAB Cc1nc(-c2ccsc2)sc1C(=O)Nc1cccc(F)c1 7945003 ROTABWAPJXHZDK-UHFFFAOYSA-N 318.398 4.571 0 40 DJAB Cc1cc(-c2csc(NC(=O)[C@@H]3CC=CCC3)n2)c(C)s1 10520662 RSZZGWKZFJDTEN-GFCCVEGCSA-N 318.467 4.783 0 40 DJAB Cc1ccc(-c2cc(C(=O)Oc3ccc(C(C)C)cc3)no2)cc1 11916417 KVOPXFZVPQHGCM-UHFFFAOYSA-N 321.376 4.993 0 40 DJAB O=C(Nc1ccccc1SCC(F)(F)F)c1ccsc1 13004221 KGCCXZDJWXHNCG-UHFFFAOYSA-N 317.357 4.655 0 40 DJAB c1ccc(COc2ccccc2-c2nc3ccccc3[nH]2)cc1 40565548 QGKTYSRWJVZITA-UHFFFAOYSA-N 300.361 4.809 0 40 DJAB O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)N1C1CCCCC1 66377734 FAJJGXYGLDMYOP-MFCMXAAESA-N 305.421 4.628 0 40 DJAB Fc1cc(F)cc(NC(=S)Nc2cc(Cl)ccc2F)c1 71761123 ZGNQFJMNLMKFML-UHFFFAOYSA-N 316.735 4.566 0 40 DJAB Clc1cc(Cl)c2nc(Cl)c(Br)cc2c1 95098167 BZSZZLPLHDSUAA-UHFFFAOYSA-N 311.393 4.958 0 40 DJAB Cc1cc(OCc2ccc(F)cc2F)ccc1Br 95915338 BPRFNOQHBXFSDP-UHFFFAOYSA-N 313.141 4.615 0 40 DJAB Cc1cc(C)c(C[S@@](=O)[C@@H](C)c2ccccc2F)c(C)c1 95948879 VAOJRHSGBASQNG-BTYIYWSLSA-N 304.430 4.761 0 40 DJAB Cc1ccc([C@H](N[C@H](C)Cc2ccncc2)c2ccccc2)cc1 97032859 MWNSIEGCNOEALZ-XMSQKQJNSA-N 316.448 4.700 0 40 DJAB O=C(Nc1nc(-c2ccccc2)cs1)OCc1ccccc1 165289542 KWUCZGBMOLBQMF-UHFFFAOYSA-N 310.378 4.559 0 40 DJAB COc1ccc(NC(=O)C2(c3cccc(C)c3)CCCC2)cc1C 225510568 VUBJEYJXLQXKJQ-UHFFFAOYSA-N 323.436 4.763 0 40 DJAB CCOc1ccc(NCc2c(OC)ccc3ccccc23)cc1 319620849 OKTYUTPCBIVTPG-UHFFFAOYSA-N 307.393 4.859 0 40 DJAB O=C(Cc1cccs1)c1ccc(Cl)c(C(F)(F)F)c1 575361123 RFUJLYIIWILOKZ-UHFFFAOYSA-N 304.720 4.846 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1C 288431 RPRFZXTVEBYOQY-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB O=C(c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1 347994 FVOKDMDUQWBUOE-UHFFFAOYSA-N 324.383 4.770 0 40 DJAB Cc1ccccc1CCC(=O)c1ccc(Br)cc1F 2516393 SDMMFGOMNLYGEM-UHFFFAOYSA-N 321.189 4.712 0 40 DJAB CC(C)(C)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4697751 SRMSWFKRQAYMNE-UHFFFAOYSA-N 311.469 4.683 0 40 DJAB CCC[C@@]1(O)C[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@@H]1C 4992029 WIWFYRAALDRLRH-AGOPTVSRSA-N 323.480 4.972 0 40 DJAB C[C@H](O)C1=CC(c2ccccc2)(c2ccccc2)c2ccccc21 5064142 JKBLJRDNTPUPTB-KRWDZBQOSA-N 312.412 4.799 0 40 DJAB Cc1cccc(C)c1NC(=S)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 5559510 FCQIESAORHSAGQ-DNVCBOLYSA-N 316.514 4.901 0 40 DJAB CCCCCNC(=O)c1ccccc1SCc1ccccc1 10359036 AOQHSSBNHXKGOO-UHFFFAOYSA-N 313.466 4.899 0 40 DJAB CCc1ccc(CCC(=O)Nc2c(CC)cccc2CC)cc1 10362714 YTEASGNUMTXVPT-UHFFFAOYSA-N 309.453 4.945 0 40 DJAB CCOc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)cc1 13789857 LAWJVHDVYMVMOQ-UHFFFAOYSA-N 320.845 4.856 0 40 DJAB O=C(CCc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl 18114294 QZEAQMNKMRDGQK-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB Brc1ccc(C2=NN=C3CCCC[C@H]3CC2)cc1 20744703 BRAMBBBXSOSYJK-NSHDSACASA-N 305.219 4.578 0 40 DJAB CC(C)(C)c1ccc(-c2noc(-c3cccnc3Cl)n2)cc1 22120267 YPUXACHIADJZGT-UHFFFAOYSA-N 313.788 4.750 0 40 DJAB CCN(CC)CCC[C@@H](C)Nc1ccc2ccc(Cl)cc2n1 31614212 OSABEOFBNZMBDI-CQSZACIVSA-N 319.880 4.811 0 40 DJAB C/C=C\c1ccc(OCc2nc3cc(C)c(C)cc3[nH]2)c(OC)c1 50812666 VOXOQVHGAPHMLC-WAYWQWQTSA-N 322.408 4.800 0 40 DJAB O=C(Nc1ccccc1)Nc1ccccc1C(=O)c1ccccc1 51354114 RGAPSRCJSQHNJY-UHFFFAOYSA-N 316.360 4.562 0 40 DJAB Cc1sc(=O)n(C/C=C/c2ccccc2)c1-c1ccccc1 58378491 SHTISFDBJDWQJR-DHZHZOJOSA-N 307.418 4.599 0 40 DJAB c1cc(CNCc2ccc(-c3ccc4c(c3)CCO4)cc2)cs1 60970859 YJRYECCSFUJLFV-UHFFFAOYSA-N 321.445 4.640 0 40 DJAB Cc1ccc(NC(=S)Nc2cccc(F)c2C)c(Cl)c1 71326035 DMQHXHMFYMYZCM-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1cccc2c1N[C@H](c1cccc(-c3ccccc3)c1)NC2=O 95361017 FZHPJWIRPBYSJP-FQEVSTJZSA-N 314.388 4.516 0 40 DJAB C[C@@]12Cc3ccccc3O[C@@]1(c1cccs1)C2(Cl)Cl 100155746 OCKXTBSFLRCIAI-ZIAGYGMSSA-N 311.233 4.772 0 40 DJAB Cc1ccc(NC(=S)N[C@H](C)c2ccc3c(c2)CCCC3)cc1 223007673 HIOJEZOEAWRKKX-OAHLLOKOSA-N 324.493 4.921 0 40 DJAB COc1ccc2c(c1)cc(C)n2-c1cc(N)cc(C(F)(F)F)c1 228927404 GNRCLVOOSMOTLZ-UHFFFAOYSA-N 320.314 4.549 0 40 DJAB Clc1ccccc1Nc1nc2c(s1)CCc1ccccc1-2 408889548 FAFYVTVVCNVJIX-UHFFFAOYSA-N 312.825 5.306 0 40 DJAB CC(C)c1cc(N2CCCC[C@H]2C(C)C)nc2c(N)cccc12 685938209 LRQMNYKGEAGDSW-SFHVURJKSA-N 311.473 4.955 0 40 DJAB CSc1ccc(CNc2ccc(Br)cc2)cc1 360626 NMAYSMPCQMMBBW-UHFFFAOYSA-N 308.244 4.783 0 40 DJAB OC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 494893 QSLVYJZPTOWIRI-UHFFFAOYSA-N 320.232 4.806 0 40 DJAB CC(=O)c1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 1006393 DDNKWVVDWNXBIH-OAHLLOKOSA-N 323.436 4.830 0 40 DJAB Cc1ccccc1CCC(=O)c1ccc(Br)cc1 2516374 JCRAJSLHLNEVED-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccccc1 2657235 ABQOHOQPYICIFK-UHFFFAOYSA-N 304.374 4.702 0 40 DJAB CCSc1ccccc1C(=O)Nc1ccc(OC(C)C)cc1 8496804 MSGCIFDJRMJVND-UHFFFAOYSA-N 315.438 4.838 0 40 DJAB Cc1cc(C(=O)Nc2ccc(N3CCCCCC3)cc2)c(C)o1 9117481 MXYAKZRAGATGEE-UHFFFAOYSA-N 312.413 4.529 0 40 DJAB CCc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1OC 9141440 RIWSVILUWMGOTN-UHFFFAOYSA-N 324.207 4.817 0 40 DJAB O=C(Nc1ccc2scnc2c1)c1ccc(Cl)cc1Cl 9472052 ZEUMOYJQEYKJJK-UHFFFAOYSA-N 323.204 4.855 0 40 DJAB Cc1nnc(-c2cc3ccccc3n2Cc2cccc(Cl)c2)o1 9573866 HBFPNFSSSQJNEL-UHFFFAOYSA-N 323.783 4.701 0 40 DJAB CSc1ccccc1NC(=O)COc1cccc2ccccc12 13002922 ADBCJSLNTOYSEX-UHFFFAOYSA-N 323.417 4.579 0 40 DJAB CC(C)c1ccccc1O[C@@H](C)C(=O)NC1CCCCCCC1 20110937 DEAFFRFFHKTQIE-INIZCTEOSA-N 317.473 4.806 0 40 DJAB CC(/C=C/C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)=C\C(=O)O 33840637 QDOSIDVGVRAXSE-JHTCMBESSA-N 316.441 4.814 0 40 DJAB in-vitro CCCCNc1cc(C)nc2c(C)c(-c3ccc(C)cc3)nn12 40216909 IWZHEXQWYURHJC-UHFFFAOYSA-N 308.429 4.534 0 40 DJAB Cc1ccc(C[S@](=O)Cc2ccc(C(C)(C)C)cc2)cc1 58229141 VOOPVFVFYJETET-OAQYLSRUSA-N 300.467 4.741 0 40 DJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCCCCC1 59289893 LKKGMDCSQBTROM-UHFFFAOYSA-N 323.864 4.727 0 40 DJAB C[C@H](c1ccco1)N(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1 60017528 NAHCGRHPTDBUMK-SNVBAGLBSA-N 324.207 4.952 0 40 DJAB CC(C)Sc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1 72217470 WEAUYCUZRXCSCP-SFHVURJKSA-N 312.482 4.919 0 40 DJAB Cc1cc([C@H](O)c2ccccc2)cnc1SCc1ccccc1 72222413 NOYWRVRZQKIPDW-LJQANCHMSA-N 321.445 4.764 0 40 DJAB O=C(/C=C/c1cccc(F)c1)Nc1ncccc1-c1ccccc1 95458286 RRZAAGINRRQXDP-VAWYXSNFSA-N 318.351 4.540 0 40 DJAB Cc1c([C@H](N[C@H](C)c2cnccn2)C(C)C)oc2ccccc12 95967927 HZMADFNCONRIHY-RDTXWAMCSA-N 309.413 4.579 0 40 DJAB Cc1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1 216913246 BFYFIJNCBYZJRJ-UHFFFAOYSA-N 321.605 4.954 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccc(Cl)cc2)cc1 222871594 BULMFBNTDIAIAS-KRWDZBQOSA-N 317.816 4.699 0 40 DJAB Cc1ccccc1[C@H](NC(=S)Nc1cccc(F)c1)C(C)C 225760750 COVUBXYAPHHTLZ-QGZVFWFLSA-N 316.445 4.818 0 40 DJAB CC(C)Oc1ccc(NC(=O)C2(C)CCCC2)c2cccnc12 225881255 UHMGLTRWRJHPKE-UHFFFAOYSA-N 312.413 4.541 0 40 DJAB CCc1c(-c2ccc(Br)cc2)nc2cc(C)ccn12 226864698 FDRUNJBWRPUAKJ-UHFFFAOYSA-N 315.214 4.635 0 40 DJAB Cc1cc(-c2nc3ccccc3s2)c(C)n1-c1cccnc1 409196094 WZSKXZBWIIUFIU-UHFFFAOYSA-N 305.406 4.766 0 40 DJAB Cc1nc(N2CCCCCC2)c2c3c(sc2n1)C[C@H](C)CC3 87586 PFDQPLBWZUXAAI-GFCCVEGCSA-N 315.486 4.505 0 40 DJAB CC(C)C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 531022 HQAPWAGCLOKTMM-UHFFFAOYSA-N 314.772 4.743 0 40 DJAB Cc1ccc2cccc(Oc3ccc(C(F)(F)F)cn3)c2n1 2550031 UCOJQTLQCYLIGN-UHFFFAOYSA-N 304.271 4.749 0 40 DJAB Cc1nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2s1 2624459 SOJFRDFBZYRUDB-UHFFFAOYSA-N 320.776 4.650 0 40 DJAB CCn1cc(NC(=O)N2c3ccccc3C[C@@H]2C)c2ccccc21 5266114 QRXZUGSTBVEBSS-AWEZNQCLSA-N 319.408 4.644 0 40 DJAB O=[S@](Nc1ccccc1)c1ccccc1Oc1ccccc1 6575454 KWYPRTANVQDIMD-JOCHJYFZSA-N 309.390 4.614 0 40 DJAB Cc1ccc(NC(=S)N[C@H]2CCCc3ccccc32)cc1C 7529496 WDBDRMVJOKOVKD-SFHVURJKSA-N 310.466 4.667 0 40 DJAB Clc1ccc(Nc2nnc(-c3ccc(Cl)cc3)[nH]2)cc1 8903525 PCZUPRXGYQTUQU-UHFFFAOYSA-N 305.168 4.522 0 40 DJAB Cc1ccc([C@@H](C)NC(=S)Nc2ccc(C)c(C)c2)c(C)c1 13931386 JXPARHCANLOOLT-MRXNPFEDSA-N 312.482 4.968 0 40 DJAB COc1ccc(NC(=O)/C=C/Sc2ccccc2)cc1Cl 15583319 MSEFMOSNYBLCTB-MDZDMXLPSA-N 319.813 4.593 0 40 DJAB COc1ccc(Nc2nc3c(s2)CCc2ccccc2-3)cc1 27299442 ARYNZJHALZUBTH-UHFFFAOYSA-N 308.406 4.661 0 40 DJAB O=C(CCc1ccsc1)N[C@@H](c1cccs1)C1CCCC1 32396860 HUFAHUNMGMVZTH-QGZVFWFLSA-N 319.495 4.790 0 40 DJAB Clc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1 35446460 NNYYNMPIJVFNPP-NSHDSACASA-N 318.829 4.532 0 40 DJAB biogenic,in-vitro OCc1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1 35662652 RKEFTMAVKJPYJO-UHFFFAOYSA-N 317.599 4.718 0 40 DJAB CCN(Cc1cccc(F)c1)C(=O)Nc1cccc(Cl)c1C 40096529 DVRDCHOFZONPDA-UHFFFAOYSA-N 320.795 4.842 0 40 DJAB Cc1ccc(-c2nc(Cl)c3oc(-c4ccccc4)nc3n2)cc1 41155041 LOCJSLQTDVEZMF-UHFFFAOYSA-N 321.767 4.914 0 40 DJAB Cc1c(C(=O)N2CCC[C@H]2c2ccc[nH]2)sc2ccccc12 58217932 OJZCSBIJXKRWDW-HNNXBMFYSA-N 310.422 4.515 0 40 DJAB CCc1ccc([C@H](C)N[C@H](C)c2ccccc2-n2cccn2)cc1 83823618 QWYMQABRNFIAJB-DLBZAZTESA-N 319.452 4.847 0 40 DJAB CC(C)c1cccc([C@H](O)c2ccccc2Br)c1 95730100 KQHGXDWHAYWIOY-INIZCTEOSA-N 305.215 4.654 0 40 DJAB Cc1cc(OCc2ccc(F)c(F)c2)ccc1Br 95915346 XJNLMFWBCJGWQA-UHFFFAOYSA-N 313.141 4.615 0 40 DJAB O=C(c1ccc(Oc2ccccc2)cc1)c1ccc(F)cc1F 95917308 JKSJPAFZLZMWIU-UHFFFAOYSA-N 310.299 4.988 0 40 DJAB CN(Cc1ccccc1)C(=O)CCc1c(Cl)cccc1Cl 225343460 KSGZOLZFPJSSHD-UHFFFAOYSA-N 322.235 4.585 0 40 DJAB CC[C@H](C(=O)N[C@@H](C)Cc1cc2ccccc2o1)c1ccccc1 244975299 IKHFDMAPLFHOAD-KXBFYZLASA-N 321.420 4.674 0 40 DJAB CCCC[C@H](C(=O)O)N1c2ccc(F)cc2[C@H](C)CC1(C)C 260616172 GGSNENHBSBMIQD-MLGOLLRUSA-N 307.409 4.561 0 40 DJAB Cc1cccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)c1 79304 IFYOUPQTORXXKY-UHFFFAOYSA-N 321.763 4.602 0 40 DJAB Cc1ccc2cc3c(N)c(C(=O)c4ccccc4)sc3nc2c1 422325 FERVDGNWVJNNHR-UHFFFAOYSA-N 318.401 4.571 0 40 DJAB CCCCn1c(C)c(C(=O)O)c2cc(OC)c3ccccc3c21 2286533 BYQJJAUVUMJHBT-UHFFFAOYSA-N 311.381 4.610 0 40 DJAB O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1C[C@H]1c1ccccc1 2740129 DBPRVJLQLQDULD-JKSUJKDBSA-N 320.417 4.552 0 40 DJAB COc1cccc(/C=C/C(=O)Nc2cccc3ccccc23)c1 3549123 HDXBAOYPFTYLOW-OUKQBFOZSA-N 303.361 4.500 0 40 DJAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)C1CCCCC1 7644161 SXPBWEGKFFHZOK-OUKQBFOZSA-N 306.409 4.771 0 40 DJAB CC(C)c1ccc(CCC(=O)NCc2ccc(Cl)cc2)cc1 10338749 ZZLNPHZTLYRBEN-UHFFFAOYSA-N 315.844 4.712 0 40 DJAB Cc1cc(-c2csc(NC(=O)[C@H]3CC=CCC3)n2)c(C)s1 10520660 RSZZGWKZFJDTEN-LBPRGKRZSA-N 318.467 4.783 0 40 DJAB COc1cccc(Nc2cc(-c3ccc(C)cc3)nc(C)n2)c1 15859126 SZBAYEMXCYWVBR-UHFFFAOYSA-N 305.381 4.513 0 40 DJAB Fc1ccc(CNc2ccc(Br)cc2Cl)cc1 37388801 RHCHSOSZFLUHCH-UHFFFAOYSA-N 314.585 4.854 0 40 DJAB CSc1cccc(NC(=S)Nc2ccc(C)cc2F)c1 71760550 JJZIMXJGXNFKEN-UHFFFAOYSA-N 306.431 4.665 0 40 DJAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100741525 SANYBHKIPWUEOR-LZJFOPMKSA-N 316.485 4.659 0 40 DJAB Cc1ccc(C(=O)c2ccc3c(c2)oc2ccccc23)cc1N 226297198 RDTWLYWIJVOMPE-UHFFFAOYSA-N 301.345 4.708 0 40 DJAB C[C@H](c1ccc2ccccc2c1)N1CCC(c2ncc[nH]2)CC1 531188754 PNEJHIFVKYFTIH-OAHLLOKOSA-N 305.425 4.504 0 40 DJAB COc1ccccc1Oc1c(F)cc(C(F)(F)F)cc1F 1504250460 OWRRVPSPRPGHHM-UHFFFAOYSA-N 304.214 4.785 0 40 DJAB CCOC(=O)C(C)(C)Oc1cccc2c1sc1ccccc12 480967 DFCZUQAYWSJGEB-UHFFFAOYSA-N 314.406 4.775 0 40 DJAB Cc1ccc(OCc2ccc(C(=O)Nc3ccccc3C)o2)cc1 4740065 JHMSJEUSFAXMFR-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB O=C(Nc1cccc(Cl)c1)O[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 12631809 QQVIXMXFASDIPD-XNNBJJOUSA-N 305.805 4.713 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(F)cc2)c(Br)c1 19436859 HDLRWMLSQUMRAQ-UHFFFAOYSA-N 323.165 4.541 0 40 DJAB CCOC(=O)c1ccc(Nc2ccnc3c(C)ccc(F)c23)cc1 64874841 AIMAVTIWMOGGNA-UHFFFAOYSA-N 324.355 4.603 0 40 DJAB CCOc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1O 76275230 GMFIATGYQVDLIE-UHFFFAOYSA-N 305.805 4.673 0 40 DJAB Cc1ccc(C(=O)Oc2ccc(C3SCCS3)cc2)cc1 113483 VNPMMKWCDFCPLL-UHFFFAOYSA-N 316.447 4.693 0 40 DJAB CSc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 385781 CHKAACXRIKFKQC-UHFFFAOYSA-N 312.221 4.968 0 40 DJAB Cc1ccccc1Nc1c(-c2ccc(F)cc2)nc2cnccn12 3896481 NTKBCHHCCDGYQL-UHFFFAOYSA-N 318.355 4.587 0 40 DJAB c1ccc(-c2cnc(CSc3nc4ccccc4[nH]3)o2)cc1 5628426 YDKYLGUHEYNRSM-UHFFFAOYSA-N 307.378 4.510 0 40 DJAB C[C@@H](CC(=O)Nc1nc2ccc(F)cc2s1)c1ccccc1 6886535 GZAQRDLRBQSZIZ-NSHDSACASA-N 314.385 4.568 0 40 DJAB O=C(Nc1cccc2cccnc12)c1cc2c(F)cccc2s1 7976780 NFCLTYKJFCXMJB-UHFFFAOYSA-N 322.364 4.841 0 40 DJAB Cc1cc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c(C)o1 8039793 UEFLWHOFKSWEAB-HXUWFJFHSA-N 319.404 4.610 0 40 DJAB CCNCc1cc(Cl)ccc1OCc1ccccc1Cl 8227228 OUQBBUOQNLIWOI-UHFFFAOYSA-N 310.224 4.682 0 40 DJAB CCOc1cc(CNC2CCCCCC2)cc(Cl)c1OC 8253652 NXRUEBWNPDXCJG-UHFFFAOYSA-N 311.853 4.560 0 40 DJAB C[C@@H](NC(=O)c1ccc(Cl)cc1F)c1cc2ccccc2o1 13006818 SPBNKMAOUPVZEP-SNVBAGLBSA-N 317.747 4.716 0 40 DJAB CC(C)c1cccc(NC(=O)c2nc(Cl)ccc2Cl)c1 14115831 RSCOJFYZPUPDLH-UHFFFAOYSA-N 309.196 4.764 0 40 DJAB Cc1ccc2oc(-c3ccc(NC(=O)C(C)(C)C)cc3)nc2c1 14257912 AHRJGWJMXVYXHB-UHFFFAOYSA-N 308.381 4.788 0 40 DJAB Cc1sc(NC(=O)CC(C)(C)C)nc1-c1ccc(F)c(F)c1 14910936 YDTJQVSPLSTWJR-UHFFFAOYSA-N 324.396 4.771 0 40 DJAB Cc1cc(N2CCc3ccccc3C2)ncc1SC(C)(C)C 72223903 VKPXYLJXFPZGNH-UHFFFAOYSA-N 312.482 4.843 0 40 DJAB CCOc1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 95916049 IRBXLQBDBBZBKO-UHFFFAOYSA-N 302.373 4.983 0 40 DJAB O=C(CCc1cccc(Cl)c1Cl)c1ccc2c(c1)OCO2 199736632 JWCMYHXBUMAXPM-UHFFFAOYSA-N 323.175 4.538 0 40 DJAB CCc1ccc(C[C@H](Sc2ccc(Cl)cc2)C(=O)O)cc1 225044223 VRPMYOCQNSJMJT-INIZCTEOSA-N 320.841 4.690 0 40 DJAB CCCCCN1C(=O)S/C(=C\c2ccc(SC)cc2)C1=O 409210103 DQVQVRGYFDQFOD-KAMYIIQDSA-N 321.467 4.635 0 40 DJAB CSCCC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F 575361063 PVGWNFYWNNOTAR-UHFFFAOYSA-N 316.266 4.660 0 40 DJAB Cc1cccc2c1OC13Oc4c(C)cccc4C[C@H]1CCC[C@@H]3C2 953049395 IUWBLDNUKCKEKX-IERKJGKXSA-N 320.432 4.986 0 40 DJAB CCc1cc2c(=O)c(-c3ccc(Cl)cc3)coc2cc1OC 494836 NWEMVDJHDQHNOE-UHFFFAOYSA-N 314.768 4.684 0 40 DJAB CC(C)C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 521033 ABOZDSAZOLKXHP-UHFFFAOYSA-N 314.772 4.743 0 40 DJAB c1ccc(CSc2ncnc3oc(-c4ccccc4)nc23)cc1 1723127 JHUDPTSCIHFIDO-UHFFFAOYSA-N 319.389 4.577 0 40 DJAB C[C@H]1C[C@@H](C)CN(CCCCOc2cccc3ccccc23)C1 2295455 JOERLAXSSSJOHH-HDICACEKSA-N 311.469 4.977 0 40 DJAB Brc1c(-c2ccccc2)noc1-c1ccccc1 3161214 KBTBIQOIEHEJNM-UHFFFAOYSA-N 300.155 4.771 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)s1 3349233 JSIZRMIQEOIACE-UHFFFAOYSA-N 323.417 4.888 0 40 DJAB Cc1ccccc1C1(c2ccccc2C)OC(=O)c2ccccc21 5085581 RPEVFIINKQHCJH-UHFFFAOYSA-N 314.384 4.766 0 40 DJAB c1ccc(-c2cc3c(Oc4cccnc4)ncnc3s2)cc1 5704350 KFZQJNYXYIZTCB-UHFFFAOYSA-N 305.362 4.546 0 40 DJAB Cc1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)cc1C 6033393 UWMNYNHLFILPNO-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB CC(C)(C)c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 6232008 ZCOOYWQIGFFDNW-IBGZPJMESA-N 307.437 4.792 0 40 DJAB Cc1ccc(CC(=O)Nc2cccc(Cl)c2Cl)cc1C 10702796 MOBMZJKNAUCPPY-UHFFFAOYSA-N 308.208 4.791 0 40 DJAB Cc1ccc(SCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1 16484102 OGPWIPKPFZIIMM-INIZCTEOSA-N 313.466 4.581 0 40 DJAB CC(C)c1ccc(N2C(=O)CS[C@@H]2c2ccc(F)cc2)cc1 17198514 XZKIYYAXFFFQGO-GOSISDBHSA-N 315.413 4.728 0 40 DJAB Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1 21151090 AOBJFJZSRSRVQI-UHFFFAOYSA-N 316.191 4.700 0 40 DJAB c1ccc(C2=N[C@@H](C3CCCCC3)N3[C@@H](c4ccccc4)[C@H]23)cc1 34895833 DGQMTTFLMATLGQ-WPYSJIMHSA-N 316.448 4.821 0 40 DJAB O=C(c1cnc2ccccc2c1)c1cccc(Cl)c1Cl 45028964 KRXMTUNVDLPGPZ-UHFFFAOYSA-N 302.160 4.773 0 40 DJAB CC12CC3(C)CC(Br)(C1)CC(Br)(C2)C3 48520668 XIWKEBIXYLMOKD-UHFFFAOYSA-N 322.084 4.648 0 40 DJAB Cc1[nH]c2ccccc2c1C(=O)CN1CCC[C@@H]1c1cccs1 58160036 AOYWLCSJUWFFFE-MRXNPFEDSA-N 324.449 4.558 0 40 DJAB Cc1ccc([C@@H](O)CN[C@@H](C)c2cccc3ccccc23)cc1 84148694 KJWJDCRLJXHVJK-KKSFZXQISA-N 305.421 4.532 0 40 DJAB CC(C)c1cccc([C@@H](O)c2ccccc2Br)c1 95730105 KQHGXDWHAYWIOY-MRXNPFEDSA-N 305.215 4.654 0 40 DJAB Cc1cccc(CSCC(=O)Nc2ccc(C)c(Cl)c2)c1 222736051 KQLQQCJAICCUCY-UHFFFAOYSA-N 319.857 4.829 0 40 DJAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H](C)C(=O)c1ccccc1 245241261 ZOYYIVKKDFCYRI-AHCXZYCDSA-N 316.441 4.509 0 40 DJAB CC(C)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257229286 FXMNHDMCNNCXCZ-OAHLLOKOSA-N 318.848 4.507 0 40 DJAB Cc1sc2nc(-c3cccc4ccccc34)nc(O)c2c1C 408734661 IFKXYWXJIALCLG-UHFFFAOYSA-N 306.390 4.834 0 40 DJAB CC(C)(C)c1ccc(OCC(=O)NC2CCCCCCC2)cc1 341360 NQYUAQXLGCYCTN-UHFFFAOYSA-N 317.473 4.592 0 40 DJAB O=c1oc2cc3oc4c(c3cc2c2c1CCCCC2)CCCC4 489147 LOONFUHHXSEMRR-UHFFFAOYSA-N 308.377 4.687 0 40 DJAB biogenic Cc1cc2cc(CNC(=O)c3ccc4ccccc4c3)ccc2[nH]1 4138075 SXOCYPUERHLTMC-UHFFFAOYSA-N 314.388 4.560 0 40 DJAB Fc1ccc(-c2ccc(SCc3cccc(F)c3)nn2)cc1 4356359 GQZMRJOKKYRVTQ-UHFFFAOYSA-N 314.360 4.714 0 40 DJAB CCc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)o1 5032645 AFPBRYCWNDVHRN-MDZDMXLPSA-N 309.287 4.513 0 40 DJAB CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1 5455182 JSMAPXVYESFXHE-UHFFFAOYSA-N 308.208 4.656 0 40 DJAB CC(C)c1ccc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 5911651 DFUJOIVZKGLDTP-VMPITWQZSA-N 323.480 4.908 0 40 DJAB Fc1ccccc1OCCOc1ccc2c(c1)[nH]c1ccccc12 6085023 BWUCNJZMSYEYPQ-UHFFFAOYSA-N 321.351 4.918 0 40 DJAB CCc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1 8080310 MWJUBGBYUTVHQK-UHFFFAOYSA-N 321.376 4.673 0 40 DJAB C/C=C/C=C/C(=O)Nc1nc(-c2cc(C)sc2C)cs1 12648102 QDPLKYBFGPRNGT-YTXTXJHMSA-N 304.440 4.559 0 40 DJAB O=C(/C=C/c1ccccc1F)Nc1ccc(-c2nccs2)cc1 14115823 PJQCAKKAVNGIIO-JXMROGBWSA-N 324.380 4.601 0 40 DJAB Cc1ccc(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(C)cc2)cc1 22526719 ILVCGOOPZTWQBM-HOTGVXAUSA-N 313.466 4.661 0 40 DJAB O=C1CCCCC[C@@H]1Sc1nccn1-c1ccc(Cl)cc1 26042534 ZJCYCIFGEYXLBU-HNNXBMFYSA-N 320.845 4.520 0 40 DJAB Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(C)nc2)cc1 32898837 ZKYZKHMOBIJQAK-UHFFFAOYSA-N 316.404 4.545 0 40 DJAB CC(C)c1ccc2oc(-c3ccc4nc(NN)sc4c3)nc2c1 40542395 QUZDXLJUVAQVOF-UHFFFAOYSA-N 324.409 4.514 0 40 DJAB C[C@H](NCc1cnc(C(C)(C)C)s1)c1ccccc1Cl 59180746 LIJULKPPJRVLCL-NSHDSACASA-N 308.878 4.945 0 40 DJAB CC[C@H](Nc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 72207690 XWHXTOBKFNBGEF-WBVHZDCISA-N 318.461 4.524 0 40 DJAB Cc1ccc(NC(=S)N[C@@H](C)c2cc(C)c(C)cc2C)cc1 223504510 RYTGODFBUNHEHN-INIZCTEOSA-N 312.482 4.968 0 40 DJAB CN(C)CC/C=C1\c2cc(F)ccc2CSc2ccccc21 347696 BJWIODCFNLUSQT-APSNUPSMSA-N 313.441 4.815 0 40 DJAB O=C(COc1cccc2ccccc12)Nc1ccc(Cl)cc1 383554 DXBURDCVCZFBRT-UHFFFAOYSA-N 311.768 4.511 0 40 DJAB O=C(Oc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 1597763 NEJCHQGWGLEZKE-UHFFFAOYSA-N 301.556 4.866 0 40 DJAB Cc1cccc2c1Oc1ccccc1[C@@H]2NC(=O)c1ccccc1 1865407 LXZAROHDBQRMFN-IBGZPJMESA-N 315.372 4.620 0 40 DJAB Cc1cc2nc(-c3cccc4ccccc34)cc(C(F)F)n2n1 2802336 VDDGGHOPQZJZTD-UHFFFAOYSA-N 309.319 4.796 0 40 DJAB Cc1ccsc1C(=O)OCc1c(Cl)cccc1Cl 3350475 BTGWWVVNYYZQCL-UHFFFAOYSA-N 301.194 4.720 0 40 DJAB O=C1c2ccccc2C(Cl)(c2ccccc2)c2ccccc21 4794196 AKVMLMOHNFTOIG-UHFFFAOYSA-N 304.776 4.762 0 40 DJAB CN(C(=O)Nc1ccccc1)C(c1ccccc1)c1ccccc1 7989313 YSVUIXWKOQQJSI-UHFFFAOYSA-N 316.404 4.940 0 40 DJAB CCCCCCC(=O)Nc1ccccc1S[C@H](CC)C(=O)O 8732937 JISFTTVUMWTYJO-CQSZACIVSA-N 323.458 4.551 0 40 DJAB Cc1ccc(C)c(C(=O)Nc2ccc(-c3nccs3)cc2)c1 12821193 GSBRALHWEWDJIQ-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB Cc1ccc(NC(=S)NCCC2=CCCCC2)cc1Cl 13817972 DDLXKCWMGHJPQB-UHFFFAOYSA-N 308.878 4.825 0 40 DJAB CN(c1ncnc2scc(-c3ccc(Cl)cc3)c12)C1CC1 32823978 GRCFTDHPOWQWNP-UHFFFAOYSA-N 315.829 4.610 0 40 DJAB CCCOc1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1 35672120 YPXQIRWDYCBBSX-UHFFFAOYSA-N 314.772 4.846 0 40 DJAB CC(C)Oc1cccc([C@@H](C)NC(=O)c2ccccc2Cl)c1 36390674 OMRXWAHBOLMYGZ-CYBMUJFWSA-N 317.816 4.618 0 40 DJAB CC(C)C[C@H](NCc1cccc2cccnc12)c1ccccn1 96476676 VNIHFPDSZUPQJK-IBGZPJMESA-N 305.425 4.507 0 40 DJAB CC1(C)C[C@H]2C[C@@](C)(CN2CN2C[C@]3(C)C[C@@H]2CC(C)(C)C3)C1 100650979 ZZXYJYCEOKXSBN-ZCLUNYJNSA-N 318.549 4.745 0 40 DJAB CCOc1ccc(CNc2ccc(C)cc2)cc1Br 106979838 LCVHGLLFHAHENY-UHFFFAOYSA-N 320.230 4.768 0 40 DJAB CC(C)(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl 223320726 QCJLOUCSHKTEAD-UHFFFAOYSA-N 322.235 4.745 0 40 DJAB CC(C)c1cccc(C(C)C)c1NS(=O)(=O)c1ccccc1 363170 UPQVKMMCZPMBKW-UHFFFAOYSA-N 317.454 4.734 0 40 DJAB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(Cl)cc1 2740181 AWTUXFVJUCTOLG-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCc1ccc(C(=O)OCc2ccc(Cl)cc2Cl)cc1 3251504 URNXBIOQRWCCOA-UHFFFAOYSA-N 309.192 4.913 0 40 DJAB CCCc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1 3560713 MZSSGGDORDHXSV-UHFFFAOYSA-N 312.394 4.608 0 40 DJAB O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)s1 4902324 MDPOXVWNYWEJNJ-UHFFFAOYSA-N 320.845 4.644 0 40 DJAB O=C(Nc1ccccc1OC(F)F)c1cccc2ccccc12 6566075 XZYNBDAYZIDTQK-UHFFFAOYSA-N 313.303 4.694 0 40 DJAB O=C(Cc1coc2ccc3ccccc3c12)Nc1ccc(F)cc1 7638499 TZEXJWHTUALCQF-UHFFFAOYSA-N 319.335 4.906 0 40 DJAB Cc1cc2oc(=O)cc(CN(C)C3CCCCC3)c2cc1Cl 7786408 PWJSIVNMWABHBO-UHFFFAOYSA-N 319.832 4.519 0 40 DJAB CC[C@H](C)NC(=O)c1oc2ccccc2c1COc1ccccc1 8393833 IGXPFXRWDDXXDT-AWEZNQCLSA-N 323.392 4.540 0 40 DJAB C/C=C/C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 12767642 KMGCUEMEXBIJKR-QHHAFSJGSA-N 310.378 4.603 0 40 DJAB COc1ccc(-c2c[nH]c(=S)n2-c2cccc(Cl)c2)cc1 26424362 BFTOSKPQATZBNJ-UHFFFAOYSA-N 316.813 4.864 0 40 DJAB CC(C)c1ccc(SCc2nc(N)c3ccccc3n2)cc1 27684581 VWRPRALUPYRAFM-UHFFFAOYSA-N 309.438 4.628 0 40 DJAB CC(C)c1ccccc1NC(=O)CCn1ccc2ccccc21 42065142 DHCSIMRXQWBXGH-UHFFFAOYSA-N 306.409 4.794 0 40 DJAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(Cl)cc1 44843985 MREMIIIVLWROHT-MRXNPFEDSA-N 317.816 4.753 0 40 DJAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2cccc(Cl)c2)c1 44883943 FPZJRIFVTYSRTP-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)C(C)C)cc1 68750751 CSOGTEINVTWYNN-UHFFFAOYSA-N 319.788 4.735 0 40 DJAB CCCCN1CCCC[C@H]1c1cccnc1N1CCCCCC1 72216727 PYSHRBXSHUHSMA-IBGZPJMESA-N 315.505 4.789 0 40 DJAB Cc1nc(N2CCCCC2)ccc1[C@H]1CCCCN1CC(C)C 72219303 NUTJHFOKJSZAFK-LJQANCHMSA-N 315.505 4.563 0 40 DJAB O[C@@H](c1ccc(F)cc1Br)C1CCCCCC1 95731385 KAZSTFPZHSTIEW-CQSZACIVSA-N 301.199 4.592 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1c(C)cccc1C 113969909 MKZMWGOGIAQEQI-KRWDZBQOSA-N 311.425 4.716 0 40 DJAB CC1(C)c2ccccc2N2CCC(O)=N[C@@]21/C=C/c1cccs1 1044424 LLRKLTNKFHSDKD-JARZOMNASA-N 324.449 4.616 0 40 DJAB biogenic Cc1cc2nc(C)c(Cc3c(Cl)cccc3Cl)c(C)n2n1 1394702 SRGBUXWKCVWXAZ-UHFFFAOYSA-N 320.223 4.552 0 40 DJAB Clc1ccccc1Nc1ncc(-c2nc3ccccc3o2)cn1 3031014 DXSQRIPVHSCQTO-UHFFFAOYSA-N 322.755 4.682 0 40 DJAB c1ccc2oc(-c3nnc(-c4cc5ccccc5o4)o3)cc2c1 3055704 DWLXTABNESDIFY-UHFFFAOYSA-N 302.289 4.896 0 40 DJAB CCCCCn1c(Cc2ccc(OC)cc2)nc2ccccc21 6608825 MJNQVEDULFYBOB-UHFFFAOYSA-N 308.425 4.826 0 40 DJAB Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1C 10165950 JRLXTLJOOUXTJP-UHFFFAOYSA-N 307.397 4.534 0 40 DJAB CCc1sc(C(=O)N2CC=C(c3ccccc3)CC2)cc1C 12917283 SAUWAVAYNCFPTD-UHFFFAOYSA-N 311.450 4.548 0 40 DJAB O=C(C1CCCCC1)N1CCC[C@H]1c1nc2ccccc2s1 14171162 ISWKHUFQFFMJEZ-HNNXBMFYSA-N 314.454 4.540 0 40 DJAB Cc1cc(C2=NN=C(Nc3ccccc3C)SC2)c(C)s1 15403888 UJMILTAETKFAGL-UHFFFAOYSA-N 315.467 4.592 0 40 DJAB O=C(Nc1cc(Cl)ccc1F)N1CC[C@H]2CCCC[C@H]2C1 40103864 CSVBZOFXYSFTTA-NEPJUHHUSA-N 310.800 4.523 0 40 DJAB O=C(NC1CCCCC1)c1cc(Cl)c(Cl)c(Cl)c1 59842927 ABKFEGLGFJTUFL-UHFFFAOYSA-N 306.620 4.709 0 40 DJAB Cc1ccc(-c2cc(-c3cccc(Cl)c3)nc(N)n2)cc1C 71978329 OTRYOZQALUOPCO-UHFFFAOYSA-N 309.800 4.663 0 40 DJAB Cc1cccc([C@H]2CCCN2Cc2nc3cc(F)ccc3o2)c1 79092924 VLKLMNJCJCIJLZ-QGZVFWFLSA-N 310.372 4.612 0 40 DJAB FC(F)(F)c1ccc(NCc2cccc3cccnc23)cc1 84493887 GSKMRXLXGKDJIB-UHFFFAOYSA-N 302.299 4.866 0 40 DJAB Fc1cccc(Cl)c1OCc1ccccc1Br 212564511 GAOOLVGTWUIXIM-UHFFFAOYSA-N 315.569 4.821 0 40 DJAB CC[C@@H](NC(=O)Cc1ccc(C)c(C)c1)c1ccc(C)c(C)c1 218809942 WKVUGWOPRYGOHC-HXUWFJFHSA-N 309.453 4.730 0 40 DJAB Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(N)c1 226347261 GSGGPFCAKQHGLO-UHFFFAOYSA-N 316.813 4.698 0 40 DJAB CCC(=O)c1cn(CCOc2ccc(C)cc2)c2ccccc12 560750 VXAVYIJCALOMIS-UHFFFAOYSA-N 307.393 4.621 0 40 DJAB Cc1c(Cl)ccc2sc(NCC(=O)c3ccccc3)nc12 938941 QAFNOIKZFKRZBD-UHFFFAOYSA-N 316.813 4.553 0 40 DJAB c1ccc(CSc2nn3cc(-c4ccccc4)nc3s2)cc1 983381 RMHNQVNWCAZONE-UHFFFAOYSA-N 323.446 4.750 0 40 DJAB O=c1oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2s1 2785728 QKVXMISXLDGGDN-UHFFFAOYSA-N 320.369 4.894 0 40 DJAB C[C@@H](NC(=O)c1ccccc1-c1ccccc1)c1ccc(F)cc1 3339610 WTZKYDDQZGARLC-OAHLLOKOSA-N 319.379 4.984 0 40 DJAB Cc1ccc(-c2cc(C(=O)Oc3ccc(Cl)cc3)no2)cc1 11916406 SYVLRUFTWRRDOX-UHFFFAOYSA-N 313.740 4.523 0 40 DJAB C/C=C1/C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 13783214 WDXRGPWQVHZTQJ-CZTIPVGISA-N 312.453 4.644 0 40 DJAB biogenic,in-vitro Fc1ccc(COc2cccc(CNCc3ccccc3)c2)cc1 16480131 BGNQRAQMQKZMES-UHFFFAOYSA-N 321.395 4.695 0 40 DJAB COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3C)oc12 19887850 IQGYUKWNXDOPGO-UHFFFAOYSA-N 315.756 4.656 0 40 DJAB CCc1cccc(C)c1NC(=O)CSCc1ccc(F)cc1 20104104 OFIXZQMFSIQZMI-UHFFFAOYSA-N 317.429 4.568 0 40 DJAB Clc1ccc(CNCCc2c[nH]c3ccccc23)c(Cl)c1 21014035 RAZIQOAODTZLJM-UHFFFAOYSA-N 319.235 4.807 0 40 DJAB O=C(CCc1ccsc1)Nc1nc2ccc(Cl)cc2s1 21890896 RIDFMYOOTIWEEZ-UHFFFAOYSA-N 322.842 4.583 0 40 DJAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(C)ccc1C 22520223 UQFWQLILKFODKV-KRWDZBQOSA-N 317.816 4.753 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H](C)Sc2ccccc2)c1 24958365 YTBYSPOMJSLNAK-HZPDHXFCSA-N 313.466 4.661 0 40 DJAB CCc1ccccc1NCc1cc(Br)ccc1OC 36804656 IHOWNUSFMVANKZ-UHFFFAOYSA-N 320.230 4.632 0 40 DJAB O=C(Cc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1 72093980 CNYCTMSABQOAMP-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB CCOc1ccc([C@@H]2COc3cc(Cl)ccc3N2)cc1Cl 96531246 POWBSBYXTJSSOI-AWEZNQCLSA-N 324.207 4.938 0 40 DJAB Cc1c(C=O)c2cc(OCC(C)C)ccc2n1Cc1ccccc1 217772970 QVGPVESQXZOHPY-UHFFFAOYSA-N 321.420 4.845 0 40 DJAB Cc1ccc([C@H](C)NC(=O)CCc2ccccc2Cl)cc1C 220019589 GSZOYWWZZBFMCV-HNNXBMFYSA-N 315.844 4.767 0 40 DJAB CCSc1ccccc1C(=O)N[C@@H](C)c1ccc(CC)cc1 223090057 BNFHTKOUKNHWRU-AWEZNQCLSA-N 313.466 4.852 0 40 DJAB CCCC[C@](C)(OC)C(=O)Nc1cc(C)c(OC(C)C)c(C)c1 225620714 ABOHLHFRORPNCF-IBGZPJMESA-N 321.461 4.624 0 40 DJAB CC1(NC(=S)Nc2ccc(C(F)(F)F)cc2)CCCCC1 225859652 MDSCZDZIOVQOBS-UHFFFAOYSA-N 316.392 4.715 0 40 DJAB O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(=C2CCC2)CC1 1775966776 YJMUYOUREIYZTM-UHFFFAOYSA-N 324.346 4.814 0 40 DJAB Cc1ccc(C(=O)CSc2nc3ccccc3s2)c(C)c1 355001 JEFJYCUZZJFNMH-UHFFFAOYSA-N 313.447 4.888 0 40 DJAB CC[C@]1(C)Nc2ccccc2C(=O)N1c1ccc(C)c(Cl)c1 506999 LPHLLKYLRFMLEH-GOSISDBHSA-N 314.816 4.847 0 40 DJAB CC(=O)O[C@]1(C)C2c3ccccc3C(c3ccccc32)C1(C)C 1711925 JNUADXVFRKWMAD-GZNCHQMQSA-N 306.405 4.625 0 40 DJAB Clc1ccc(-c2c[n+](-c3ccccc3)c3n2CCCCC3)cc1 2685423 CIRAVWNYQYJJLQ-UHFFFAOYSA-N 323.847 4.812 0 40 DJAB CSc1ccccc1NC(=O)Cc1cccc2ccccc12 3425105 QLTWFNCSJBKARX-UHFFFAOYSA-N 307.418 4.743 0 40 DJAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 3548324 APNMQJRDPOZXMK-UHFFFAOYSA-N 324.207 4.790 0 40 DJAB Cn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 4676836 UNZQJTGIAYAVSK-UHFFFAOYSA-N 319.191 4.737 0 40 DJAB Cc1c(Cl)cccc1NC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C 6604433 DPYRJFZIQUZJST-SUNKGSAMSA-N 310.894 4.760 0 40 DJAB CCc1ccc2occ(CC(=O)Nc3ccc(C)cc3C)c2c1 9430797 PGIXDGSNSKPBEL-UHFFFAOYSA-N 307.393 4.793 0 40 DJAB CCCOc1ccccc1C(=O)Nc1cccc2ccccc12 14036456 MZSUQOLZDGMWRH-UHFFFAOYSA-N 305.377 4.881 0 40 DJAB Fc1ccc(/C=C2/CCC[C@@H]3C2=NN[C@H]3c2ccc(F)cc2)cc1 33938376 MYPOZLOTBKKEHR-RLTODEBXSA-N 324.374 4.849 0 40 DJAB CC(C)Oc1ccc2ccccc2c1CNC(=O)c1ccccc1 36636131 NPJPNBGBCVNSPL-UHFFFAOYSA-N 319.404 4.557 0 40 DJAB CCOC(=O)CCCCCCC(=O)c1c(F)cccc1Cl 43214393 QCRXOPOJZXJISE-UHFFFAOYSA-N 314.784 4.566 0 40 DJAB COc1ccc(NC(=O)Nc2cccc(Cl)c2C)c(C)c1 51355924 BPXWAJKGXVLGPK-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB Cc1cccc(C(C)C)c1NC(=O)Cc1cccc(Cl)c1 67788421 XSNQXNIOIHCQPA-UHFFFAOYSA-N 301.817 4.953 0 40 DJAB CN(C(=O)c1ccc(Cl)cc1)[C@@H](c1ccc(F)cc1)C1CC1 76018742 LNORYFZMCQUNRJ-QGZVFWFLSA-N 317.791 4.702 0 40 DJAB Cc1noc(C)c1CCOc1ccc2oc3c(c2c1)CCCC3 95467727 QWZIJPGOQQLZCY-UHFFFAOYSA-N 311.381 4.538 0 40 DJAB O=C(CCc1c(Cl)cccc1Cl)Nc1ccc(F)cc1 225347169 BPLUPUOCKYNKQR-UHFFFAOYSA-N 312.171 4.704 0 40 DJAB Cc1[nH]c2ccccc2c1/C=C1\Sc2ccccc2NC1=O 409109094 XRMMYHSNSRQKPF-YVLHZVERSA-N 306.390 4.562 0 40 DJAB Clc1ccc(Oc2ccc(NC[C@@H]3CCCOC3)cc2)cc1 1560490425 WWFMSXVQHBJJDM-AWEZNQCLSA-N 317.816 4.971 0 40 DJAB COc1ccc(OC(=O)/C=C/c2c(Cl)cccc2Cl)cc1 147137 ZWZSPBSLUVPILW-MDZDMXLPSA-N 323.175 4.621 0 40 DJAB CCOc1ccccc1[C@H]1Nc2ccc(C)cc2-c2cc(C)nn21 817744 YQUHYHRIBIBQBM-FQEVSTJZSA-N 319.408 4.538 0 40 DJAB O=C(O)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)ccc12 1671971 VZUQNWWKOLPWLT-UHFFFAOYSA-N 318.159 4.907 0 40 DJAB CCN(CC)CCC[C@H](C)Nc1cc(Cl)nc2ccccc12 1729585 MEIXOAWAVXWOMS-AWEZNQCLSA-N 319.880 4.811 0 40 DJAB Cc1ccc(Nc2c(-c3ccsc3)nc3cnccn23)cc1 3896517 WVMZYTYPIVMXJL-UHFFFAOYSA-N 306.394 4.510 0 40 DJAB COc1ccc(OC)c2c1C1c3ccccc3C2c2ccccc21 3897220 FLJCEPKTMLZUKM-UHFFFAOYSA-N 314.384 4.691 0 40 DJAB C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(-c2ccccc2)cc1 4731647 HKFQUCPTVLYJND-MRXNPFEDSA-N 313.400 4.945 0 40 DJAB C[C@H](Sc1nc(-c2ccccc2)n[nH]1)c1ccccc1Cl 6178873 SAVWNGQIUQFXJP-NSHDSACASA-N 315.829 4.978 0 40 DJAB O=C(c1ccc(F)cc1)c1ccc(OCc2cccc(F)c2)cc1 6862349 HIQNIJAJHLEGRA-UHFFFAOYSA-N 324.326 4.775 0 40 DJAB CCCCNCc1ccccc1OCc1ccc(Cl)cc1 7261739 DZVMUQRORWLULI-UHFFFAOYSA-N 303.833 4.809 0 40 DJAB CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc(C)cc1C 8496794 VFQPMSKDZJYVAR-MRXNPFEDSA-N 311.425 4.580 0 40 DJAB CC(C)CCOc1ccc(C(=O)N2CCCc3ccccc32)cc1 8560706 FUQBEMURDXJVAM-UHFFFAOYSA-N 323.436 4.705 0 40 DJAB CCSc1ccc(C(=O)c2ccc(Br)cc2)cc1 15441602 UCYOGWYAPVNCIV-UHFFFAOYSA-N 321.239 4.792 0 40 DJAB O=C(NCc1ccc(Cl)cc1Cl)c1ccccc1Cl 15617770 AQNJQLPQXPQSHC-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB CC[C@H](NC(=O)Nc1ccc(Cl)cc1F)c1ccccc1 20581181 HNIFRKSCQXHYCP-AWEZNQCLSA-N 306.768 4.752 0 40 DJAB Cc1cccc(C)c1NC(=O)N[C@@H](C)c1ccccc1Cl 43358360 OPECBMQJOJEVDT-ZDUSSCGKSA-N 302.805 4.840 0 40 DJAB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(C)c1 71844347 KZVZUIVZNGTIJR-PMACEKPBSA-N 307.437 4.793 0 40 DJAB CC[C@H](Oc1ccc(C)cc1C)C(=O)Nc1cc(C)cc(C)c1 113969914 YDTDODKXVANYDC-SFHVURJKSA-N 311.425 4.716 0 40 DJAB CC(C)N(C[Si](C)(C)C)C(=S)Nc1ccc(Cl)cc1 195810924 XPHGUCVGVLCOEV-UHFFFAOYSA-N 314.958 4.625 0 40 DJAB C[Si]1(C)CC[Si](C)(C)N1c1ccc(Br)cc1 196004752 NCTKSMQOPRBFQB-UHFFFAOYSA-N 314.375 4.679 0 40 DJAB Cc1nc(-c2ccccc2NC(=O)Cc2ccccc2C)cs1 208008074 DBDXRHGFDFIUDG-UHFFFAOYSA-N 322.433 4.608 0 40 DJAB CC(C)(C)c1csc(Nc2cc(Cl)cc(Cl)c2)n1 409057527 PPNCQOVFAJFXQM-UHFFFAOYSA-N 301.242 5.491 0 40 DJAB Cc1cc(C)c(C(=O)Nc2cccc(Br)c2)c(C)c1 37864 GKHLSETUYIIJNT-UHFFFAOYSA-N 318.214 4.627 0 40 DJAB c1ccc(-c2nnc(-c3cccs3)n2-c2ccccc2)cc1 411328 HGHQWOOJEJSSDM-UHFFFAOYSA-N 303.390 4.663 0 40 DJAB CCOc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1 541657 OYDAXUYGICTJEN-UHFFFAOYSA-N 314.768 4.821 0 40 DJAB CCc1ccccc1NC(=O)CCCOc1ccc(C)cc1C 1913881 MBIGPVGXVTWCKS-UHFFFAOYSA-N 311.425 4.664 0 40 DJAB C=CC(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C 2294861 BHPMAWFTBAFSQU-OAQYLSRUSA-N 305.421 4.694 0 40 DJAB CCCCNC(=O)Nc1cc2oc3ccccc3c2cc1OC 3135807 GNUYPVSAUXZCAY-UHFFFAOYSA-N 312.369 4.516 0 40 DJAB Cc1cc2ncn(C(=O)/C=C/c3ccc(Cl)cc3)c2cc1C 4722491 PFIQSUMZLIPWJL-VMPITWQZSA-N 310.784 4.660 0 40 DJAB COc1cccc(Nc2nc3c(SC)cccc3s2)c1 5087632 JCUGUIWDYJHFHZ-UHFFFAOYSA-N 302.424 4.770 0 40 DJAB c1ccc(-c2ccc(CSc3nnc4ccccn34)cc2)cc1 5213001 WDXFNTRSJUWCKX-UHFFFAOYSA-N 317.417 4.689 0 40 DJAB Cc1cc2nccc(/C=C/c3ccc(Cl)cc3Cl)n2n1 5750247 LWJBQVPGEGOVBG-HWKANZROSA-N 304.180 4.515 0 40 DJAB O=C(NCc1ccccc1Cl)c1ccc(Cl)cc1Cl 6222385 YNLIHFSUXSWHPO-UHFFFAOYSA-N 314.599 4.577 0 40 DJAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(C)ccc1C 9141485 ZDVJDKLIXBNHFX-UHFFFAOYSA-N 324.207 4.871 0 40 DJAB C[C@H](NC(=O)NCc1ccccc1Cl)c1cccc(Cl)c1 12744581 UOPVSOWGSZOXPL-NSHDSACASA-N 323.223 4.554 0 40 DJAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccsc3)n2)c1 12807860 WKKMJZISJHPZMO-UHFFFAOYSA-N 314.435 4.741 0 40 DJAB Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ccc(F)cc2F)c1 13931206 AKZVKHZQZUTPCY-GFCCVEGCSA-N 320.408 4.629 0 40 DJAB Cc1cc(F)ccc1NC(=S)Nc1ccc(F)c(Cl)c1 13937305 KHNYYTAWEJMJBV-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c(C)c1 20110722 AJSDMBGRJNQKNZ-MRXNPFEDSA-N 311.425 4.833 0 40 DJAB CCCCOc1ccc(-c2cn3nc(CCC)sc3n2)cc1 28540010 HABYRFDAGYILOQ-UHFFFAOYSA-N 315.442 4.589 0 40 DJAB O=C(c1ccccc1)[C@H](c1ccc(Cl)cc1)N1CCCCC1 95934893 VEEDEKCEFJFTCG-SFHVURJKSA-N 313.828 4.750 0 40 DJAB CC/C=C/C/C=C/C[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O 150373568 MCRJLMXYVFDXLS-ZJAWCENMSA-N 318.457 4.964 0 40 DJAB CCc1ccc([C@H](C)NC(=O)CCc2ccc(C)c(C)c2)cc1 222632323 FORXAYQAYKHGCV-KRWDZBQOSA-N 309.453 4.676 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2c(C)cccc2[C@H](C)CC1(C)C 260616324 ILLBLMVFCCQQDK-ZBFHGGJFSA-N 303.446 4.731 0 40 DJAB Cc1ccsc1CNc1ccc(N=S2(=O)CCCC2)cc1 585118518 RUFCDAOIIMBFIM-UHFFFAOYSA-N 320.483 4.562 0 40 DJAB CC(C)c1ccc(OC(=O)c2ccccc2Br)cc1 129653 RNIGYORMDWNYGH-UHFFFAOYSA-N 319.198 4.792 0 40 DJAB Fc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1 319821 OALGUOIZZBKEAG-UHFFFAOYSA-N 309.388 4.885 0 40 DJAB Clc1ccccc1CSc1nnc(-c2ccccc2)o1 562719 KYDSYDMPKWFTEA-UHFFFAOYSA-N 302.786 4.682 0 40 DJAB Cc1cc(C)c2c(c1C)O[C@@]1(C=N2)N(C)c2ccccc2C1(C)C 1272552 RVQVQQRVJJKSOF-OAQYLSRUSA-N 320.436 4.830 0 40 DJAB Cc1ccc(CN2C(=O)CCSc3ccc(Cl)cc32)cc1 1392630 FPLBRXAWDYUOGG-UHFFFAOYSA-N 317.841 4.677 0 40 DJAB CC(C)C[C@@H](C(=O)SC[C@H](C)N1CCCC1)c1ccccc1 1706432 AGAUFAOPIBCMNO-FUHWJXTLSA-N 319.514 4.560 0 40 DJAB Cc1cccc(C)c1C(=O)CCc1ccc(Br)cc1 2516768 SSNGFXWZOZWNLG-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB CCCCCC[C@H](C)OC(=O)Nc1ccc(OC(=O)CC)cc1 3088869 KIQCQMMDIWHHET-AWEZNQCLSA-N 321.417 4.909 0 40 DJAB Cc1ccc(-c2csc3ncnc(N4CCC[C@@H](C)C4)c23)cc1 3287012 YXRYIHBNJXCVPS-CQSZACIVSA-N 323.465 4.903 0 40 DJAB Cc1c(C(=O)c2ccc(OC(F)F)cc2)oc2ccc(F)cc12 3345612 MLSJCRJEOMBBFS-UHFFFAOYSA-N 320.266 4.713 0 40 DJAB Cc1ccc(Oc2ccc(NC(=O)c3c(C)noc3C)cc2)cc1 3533593 XZVMTMLPPVFRBC-UHFFFAOYSA-N 322.364 4.644 0 40 DJAB Cc1ccc2nc(CSc3nc4ccccc4s3)cn2c1 5629110 JFCORQAFCDKUMZ-UHFFFAOYSA-N 311.435 4.545 0 40 DJAB Cc1noc2c1N=C(c1ccccc1O)C[C@@H](c1ccccc1)C2 5663377 KYPVEJPBWRQNFF-OAHLLOKOSA-N 318.376 4.539 0 40 DJAB Fc1ccc(Oc2ncnc3sc4c(c23)CCC4)c(Cl)c1 8148384 LAXAUZAYHGFZGG-UHFFFAOYSA-N 320.776 4.765 0 40 DJAB CCOc1ccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc1 8324060 ACQGYAJNIMTXRC-DLIHROTGSA-N 313.485 4.924 0 40 DJAB CCOc1ccc(-c2nc(-c3cccc(N)c3)sc2C)cc1 41626779 TWBSCVSVCVFXHR-UHFFFAOYSA-N 310.422 4.766 0 40 DJAB C[C@H](SCc1ccccc1)C(=O)NC(C)(C)CC(C)(C)C 223411600 PDGLTCBNXNOUPL-AWEZNQCLSA-N 307.503 4.639 0 40 DJAB CCC[C@@H](C(=O)OC)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C 260612925 CAQOCEVTPFDFGR-WBVHZDCISA-N 317.473 4.737 0 40 DJAB CCC(C)(C)Nc1c(-c2ccc(OC)cc2)nc2ccccn12 413659 DSKYMZRPVNAORQ-UHFFFAOYSA-N 309.413 4.610 0 40 DJAB CCCCn1c(-c2ccccc2C)nc2nc3ccccc3nc21 2429385 GISRZVHJUKNOQK-UHFFFAOYSA-N 316.408 4.755 0 40 DJAB COc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 3145302 STTKZNNOLGHFQQ-YCRREMRBSA-N 322.191 4.654 0 40 DJAB Clc1ccc2oc3c(NC4CCCCC4)ncnc3c2c1 5218929 WNTORVDSCOEVCM-UHFFFAOYSA-N 301.777 4.774 0 40 DJAB Cc1cccc(Nc2nnc(-c3cc4c(s3)CCCC4)o2)c1 6912901 JRXDMRBSRIVSQU-UHFFFAOYSA-N 311.410 4.729 0 40 DJAB CCCCc1oc2ccccc2c1[C@H]1NC(=O)c2ccccc2N1 14095061 QTHBYZAHNPSLPH-LJQANCHMSA-N 320.392 4.630 0 40 DJAB CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1cccc(SC)c1 20450861 ZALQPUVHRZNPFQ-QGZVFWFLSA-N 315.438 4.513 0 40 DJAB CC(C)C[C@H](NC(=O)CSc1ccccc1)c1ccccc1 20489217 WGIJVXJNCIWMNM-SFHVURJKSA-N 313.466 4.682 0 40 DJAB CC(C)C[C@H](NC(=S)Nc1ccccc1F)c1ccccc1 20624813 XAPCWOWEPFFOQF-KRWDZBQOSA-N 316.445 4.900 0 40 DJAB Cc1cccc(N(Cc2ccccc2)C(=O)c2cccc(C)n2)c1 28997974 UPHJBFZRBDVDKJ-UHFFFAOYSA-N 316.404 4.545 0 40 DJAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1F 30855461 WNXURAIQLVIHHE-OAHLLOKOSA-N 323.820 4.989 0 40 DJAB Nc1c(Cl)cc(Cl)cc1-c1nc2ccc(F)cc2s1 45920016 XICRRBYSOHBSDH-UHFFFAOYSA-N 313.184 4.991 0 40 DJAB CCC(=O)Nc1ccc(O)c(-c2nc3cc(C(C)C)ccc3o2)c1 70462015 WCLTYJKKWCIXOH-UHFFFAOYSA-N 324.380 4.672 0 40 DJAB CC(C)Sc1ncccc1[C@H]1CCCN1Cc1ccccc1 72217531 HIGPNYLXXJDMCG-GOSISDBHSA-N 312.482 4.919 0 40 DJAB COc1cccc(-c2nc3cc(C)cc(Br)c3o2)c1 73639887 GOUJQXOGJTUNGJ-UHFFFAOYSA-N 318.170 4.574 0 40 DJAB Cc1cccc(CNc2ccccc2C(=O)Nc2ccccc2)c1 97475260 BFFJODBSNAOENC-UHFFFAOYSA-N 316.404 4.859 0 40 DJAB O=C(CC(c1ccccc1)c1ccccc1)NCC1CCCCC1 224316063 RLDZXFPEVWFYDS-UHFFFAOYSA-N 321.464 4.905 0 40 DJAB Cc1nnc(Nc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 255187840 HCHDGORRFPUIIP-UHFFFAOYSA-N 319.195 4.626 0 40 DJAB CC(C)(C)C(=O)O[C@H](c1ccccc1)c1nccc2ccccc12 72115 CGKJOOIOEJWYLZ-LJQANCHMSA-N 319.404 4.914 0 40 DJAB c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1 1481982 VRJCKJKZCZLXBK-UHFFFAOYSA-N 312.416 4.870 0 40 DJAB in-man CC1(C)[C@H]2CC[C@@H]1[C@@H]1[C@@H]2C(c2ccccc2)=NN1c1ccccc1 4128683 ZDLCCSXUCSBHBK-YOUFYPILSA-N 316.448 4.962 0 40 DJAB c1ccc([C@@H]2C[C@H](c3ccccc3)N(c3ccccc3)N2)cc1 5901705 XCDUTMULKOMYGE-LEWJYISDSA-N 300.405 4.884 0 40 DJAB COc1ccc2ccccc2c1CNC12CC3CC(CC(C3)C1)C2 8494314 AECUNDSTFZKALD-UHFFFAOYSA-N 321.464 4.907 0 40 DJAB Cc1nc2cc(NC(=O)c3ccc(Cl)c(Cl)c3)ccc2o1 12740848 LZAJHSJPADNKIV-UHFFFAOYSA-N 321.163 4.695 0 40 DJAB O=C(O)c1ccoc1COc1cc(Cl)c(Cl)cc1Cl 13411532 DLULMMHMGJMIHQ-UHFFFAOYSA-N 321.543 4.517 0 40 DJAB CC[C@@H](NC(=S)Nc1cccc(Cl)c1)c1ccccc1 13931520 WETGPNIZVJJRSQ-OAHLLOKOSA-N 304.846 4.778 0 40 DJAB O=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 32151023 YHKDMJOYMRUGBQ-UHFFFAOYSA-N 318.216 4.955 0 40 DJAB CCC[C@H](NC(=O)N[C@H](C)c1cccs1)c1ccccc1 32801868 UIPFCVMGLPJYQM-HIFRSBDPSA-N 302.443 4.650 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(OC(C)C)cc2)cc1C 59351104 URIQSQZKUIGYMD-MRXNPFEDSA-N 311.425 4.582 0 40 DJAB O=C(Nc1ccc(O)cc1)/C(=C/c1ccccc1)c1ccccc1 62714366 LJIPQKQTRFUHAG-HMMYKYKNSA-N 315.372 4.572 0 40 DJAB COc1ccc2cc(C(=O)c3c(F)cccc3Cl)ccc2c1 95917081 ISGCHPYVPPSVFT-UHFFFAOYSA-N 314.743 4.872 0 40 DJAB COc1cc(C)c([C@@H](C)NC(=O)C2CCCCC2)cc1C(C)C 223333480 RPLPSNJPHYREDY-OAHLLOKOSA-N 317.473 4.885 0 40 DJAB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(O[C@@H](C)CC)cc1 225687623 MJTVYQQRYFCCEG-HNAYVOBHSA-N 321.461 4.644 0 40 DJAB CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(C)c2C)cc1 505811 IOFQUJNRDKPFTM-AWEZNQCLSA-N 311.425 4.834 0 40 DJAB CC(C)c1ccc([C@H](O)c2nc3ccccc3n2C(C)C)cc1 520122 YFRSTFUDGNKZSS-IBGZPJMESA-N 308.425 4.822 0 40 DJAB O=C(O)C1(Nc2ccc(-c3ccc(Cl)cc3)cc2)CCCC1 1686506 NGGXXZOURPLICP-UHFFFAOYSA-N 315.800 4.816 0 40 DJAB CCOc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 2888803 BHKPOPHUIBDPQY-UHFFFAOYSA-N 300.741 4.512 0 40 DJAB Cc1ccc(-c2nc(C(=O)Nc3ccc(F)cc3)cs2)cc1 4090429 SJEPNRTVLMCXQW-UHFFFAOYSA-N 312.369 4.510 0 40 DJAB Cc1cc(N2CCCC2)ccc1/C=C1\Sc2ccccc2C1=O 6415091 CQWDFOBEPKSFRZ-UYRXBGFRSA-N 321.445 4.925 0 40 DJAB C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@@]21CCCO1 6824787 UVAQHLGVSKJLTI-OFELHODLSA-N 314.469 4.677 0 40 DJAB Cc1ccc(-c2noc(SCc3ccc(Cl)cc3)n2)cc1 7605077 PVUKGWAEOGKWAM-UHFFFAOYSA-N 316.813 4.991 0 40 DJAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(C)c(Cl)c1 8480952 UXRGHCUSESCVBB-OAHLLOKOSA-N 321.779 4.584 0 40 DJAB Cc1nc(C)c(C(=O)Nc2ccc(Oc3ccccc3)cc2)s1 8705310 OBIWGZRAGZCMRB-UHFFFAOYSA-N 324.405 4.805 0 40 DJAB O=C(Nc1cc(Cl)cc(Cl)c1)c1cc2c(s1)CCC2 14181977 USJBSCFGIQARPI-UHFFFAOYSA-N 312.221 4.796 0 40 DJAB O=C(CCCSc1ccccc1)Nc1cccc2cccnc12 14517599 SZEPBBZOLRIJEA-UHFFFAOYSA-N 322.433 4.746 0 40 DJAB CCc1cccc(NC(=S)Nc2cccc(Cl)c2F)c1 18923687 KCODUYYRRCNYRZ-UHFFFAOYSA-N 308.809 4.850 0 40 DJAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(C)cc(C)c1 19931946 SSRKVJXANLNNRT-GOSISDBHSA-N 311.425 4.716 0 40 DJAB CCOC(=O)[C@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 22054176 RDNXGCFGFSARFQ-SNVBAGLBSA-N 301.773 4.641 0 40 DJAB in-vitro CCCc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1 22254922 YBCVSSKFKWKTRB-UHFFFAOYSA-N 314.385 4.640 0 40 DJAB CCC(=O)Nc1ccc([C@H](C)NCc2cccc(Cl)c2)cc1 30640293 FEXUCKMZOIEJDF-ZDUSSCGKSA-N 316.832 4.539 0 40 DJAB Cc1cc(C)c(NC(=O)NCCc2cccc(Cl)c2)c(C)c1 40023922 ROMWSSCYDAHMRL-UHFFFAOYSA-N 316.832 4.629 0 40 DJAB CCCOC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1 40400792 VBCOMVRSDHFOFD-UHFFFAOYSA-N 320.392 4.854 0 40 DJAB C[C@@H](NC(=O)Nc1ccccc1SC(F)F)c1ccccc1 43552854 CNMIILJYADFIDG-LLVKDONJSA-N 322.380 4.884 0 40 DJAB O=C(c1ccc(Oc2ccccc2)cc1)c1c(F)cccc1F 95917290 KBBQPIOAKGMTEQ-UHFFFAOYSA-N 310.299 4.988 0 40 DJAB Cc1ccc(SCC(=O)NCc2ccc3ccccc3c2)cc1 222747832 ZAEXDKJFURKTJG-UHFFFAOYSA-N 321.445 4.557 0 40 DJAB CCCOc1ccc(C(=S)NCc2ccccc2Cl)cc1 408573730 KDVPTRDWFJZSGR-UHFFFAOYSA-N 319.857 4.594 0 40 DJAB O=C(Sc1ccc(Cl)cc1)c1cc(Cl)cnc1Cl 166679 GPDZGXQUZOPXAQ-UHFFFAOYSA-N 318.612 4.974 0 40 DJAB CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1 2022527 ANTKBACNWQHQJE-UHFFFAOYSA-N 301.474 4.860 0 40 DJAB in-vivo O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(OC(F)F)c1 3186572 UHMGORUOGFDARB-RMKNXTFCSA-N 323.726 4.593 0 40 DJAB CCc1ccc(-c2nc(-c3ccccc3)sc2CC(=O)O)cc1 4676750 ZYVTUBKPLZRXQT-UHFFFAOYSA-N 323.417 4.667 0 40 DJAB c1ccc(C2=C3CCCCn4c(-c5ccccc5)c[n+](c43)C2)cc1 5444456 OUOUJBZKZPHURQ-UHFFFAOYSA-N 313.424 4.551 0 40 DJAB O=C(Cc1cccc(F)c1)Nc1ccc(-c2ccccc2)cc1 7765755 GBVKADVDOOOTPX-UHFFFAOYSA-N 305.352 4.674 0 40 DJAB CCc1ccc2oc(-c3cccc(NC(=O)C(C)C)c3)nc2c1 9141142 AUYCCXHFQBCPQW-UHFFFAOYSA-N 308.381 4.652 0 40 DJAB O=C(/C=C/c1ccccc1Cl)Nc1ccc2ncsc2c1 10217249 ALSQLNNFOWCHEO-VMPITWQZSA-N 314.797 4.602 0 40 DJAB O=C(CCC(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 15435141 LTFUYDADXZZTMO-UHFFFAOYSA-N 322.191 4.595 0 40 DJAB CCCCOc1ccccc1C(=O)Nc1cccc2cccnc12 15835452 RLICRHJSNNSNBM-UHFFFAOYSA-N 320.392 4.666 0 40 DJAB Cc1cccnc1N(Cc1cccs1)C(=O)Nc1ccccc1 21149615 NUGDXBUYERDUMG-UHFFFAOYSA-N 323.421 4.690 0 40 DJAB Fc1ccc(CCNCc2ccc(-c3ccc(F)cc3)o2)cc1 22076495 VRYKXPUCTZEFEP-UHFFFAOYSA-N 313.347 4.557 0 40 DJAB Cc1ccc(Oc2ncnc3ccsc23)c(Br)c1 24717184 GUINKDOQSKLLPA-UHFFFAOYSA-N 321.199 4.555 0 40 DJAB O=C(Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 80343923 LRTLXKOPBNXGPY-CABCVRRESA-N 324.182 4.875 0 40 DJAB CC/C=C/C/C=C/C=C/[C@H](O)C/C=C/C/C=C/CCCC(=O)O 98044872 IDEHSDHMEMMYIR-URYJIXTDSA-N 318.457 4.964 0 40 DJAB CC/C=C(\C)C(=O)N1CCc2sccc2[C@H]1c1ccccc1 98054966 PSGNXZNTRBPVTA-GAVDFCLNSA-N 311.450 4.579 0 40 DJAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)C13CC4CC(CC(C4)C1)C3)C2 103005796 IIUFMMRLLGJFGU-HSBPHULUSA-N 316.485 4.961 0 40 DJAB CCc1ccc(O[C@@H](CC)C(=O)Nc2ccccc2Cl)cc1 222871337 SKUCTWGSNBXZBA-KRWDZBQOSA-N 317.816 4.699 0 40 DJAB CC(C)c1ccc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc1 514871 VEQFRABAWWZVLE-UHFFFAOYSA-N 322.452 4.658 0 40 DJAB CCCCOP(=O)(OCCCC)[C@@H](O)c1ccccc1 1822644 WXXIFQYVXITZBX-OAHLLOKOSA-N 300.335 4.504 0 40 DJAB CC[C@@H](C)c1ccc(NC(=O)c2ccc(Br)o2)cc1 2790425 ARZVSFDKWAYQAW-SNVBAGLBSA-N 322.202 4.808 0 40 DJAB C[C@@H](NC(=S)Nc1ccccc1Cl)c1ccc(F)cc1 3341783 WXCWGMHJSHPMRG-SNVBAGLBSA-N 308.809 4.527 0 40 DJAB Cc1cc(C)c2nc(NC(=O)C3(c4ccccc4)CC3)sc2c1 3444235 FDYZEJZMBFQGND-UHFFFAOYSA-N 322.433 4.583 0 40 DJAB O=NOc1ccc(/C=C/c2nccc3c2[nH]c2ccccc23)cc1 4000209 KRWNXUDFGCIDKG-JXMROGBWSA-N 315.332 4.947 0 40 DJAB biogenic COc1ccc2oc(C(=O)Nc3ccc(C(C)C)cc3)cc2c1 6346974 QKUSLDURJIBWOF-UHFFFAOYSA-N 309.365 4.817 0 40 DJAB CC[C@H](C)NCc1cc(Cl)ccc1OCc1ccccc1F 8326700 CMCBSRZFNMOMNG-ZDUSSCGKSA-N 321.823 4.946 0 40 DJAB CCc1cccc(OCC(=O)Nc2ccc([C@H](C)CC)cc2)c1 15316901 IVIDXSTVWSMIAP-OAHLLOKOSA-N 311.425 4.780 0 40 DJAB Cc1noc(C)c1CN(C1CC1)[C@@H](C)c1ccccc1Cl 59334075 QGHJBQVZHCQRMN-LBPRGKRZSA-N 304.821 4.670 0 40 DJAB Cc1cc(N2CCCCC2)ncc1[C@H]1CCCCN1CC(C)C 72219243 CLKXYWNZMZOTKY-LJQANCHMSA-N 315.505 4.563 0 40 DJAB CCCc1ccc(-c2ccc(I)cc2)cc1 82046894 MKDLYSABBHXXSV-UHFFFAOYSA-N 322.189 4.911 0 40 DJAB in-vitro FC(F)(F)c1cc(Br)cc2c(Cl)ccnc12 102006453 RIKDYQIPLAOHKL-UHFFFAOYSA-N 310.500 4.670 0 40 DJAB Cc1cccc(CSCC(=O)Nc2ccc(C(C)C)cc2)c1 196479278 LGYOJARVAUNPGB-UHFFFAOYSA-N 313.466 4.990 0 40 DJAB CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC)c(C)c1 225704295 KRFLSXFHSUOUSU-LJQANCHMSA-N 321.461 4.708 0 40 DJAB Fc1ccc(NC(=S)NC2(c3cccs3)CCCC2)cc1 225851626 PSZRQFIROJZQDZ-UHFFFAOYSA-N 320.458 4.643 0 40 DJAB CCOc1c(Cl)cc(CNc2cccc(C)c2)cc1OC 236858272 NDCLAMTYSLXVDR-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB CCOc1c(Cl)cc(CNc2cc(C)ccc2C)cc1OC 409121830 WUYJMHNVTJGLEM-UHFFFAOYSA-N 319.832 4.976 0 40 DJAB C[C@H](NC(=O)N1CCC1)c1ccc(-c2ccc(Cl)cc2)s1 536596729 OHFQBWIOMLVEJG-NSHDSACASA-N 320.845 4.545 0 40 DJAB Brc1ccc2ncnc(NC3CCCCCC3)c2c1 151609 ZQJQWPHEIAPBGP-UHFFFAOYSA-N 320.234 4.527 0 40 DJAB CC1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 351215 ZWVNEFSNQLQGDR-UHFFFAOYSA-N 309.438 4.595 0 40 DJAB Cc1nc2cc(NC(=O)Nc3cccc(Cl)c3)ccc2s1 4072500 JFPOYXBYVSHEND-UHFFFAOYSA-N 317.801 4.902 0 40 DJAB CCC[C@@H]1C[C@H](C)C(=O)N2CCCc3c([nH]c4ccccc34)[C@]12C 6783506 AMKZPZBZAJMOGE-ZSDSOXJFSA-N 324.468 4.614 0 40 DJAB Cc1cccc(C)c1NC(=O)COc1c(Cl)cccc1Cl 6918484 ICPURYIGMJQFFS-UHFFFAOYSA-N 324.207 4.628 0 40 DJAB Cn1c(SC(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc21 7343488 KKGRYHQBJDMRFS-UHFFFAOYSA-N 324.449 4.803 0 40 DJAB O=C(Nc1ccccc1-c1ccccc1)c1cc(Cl)ccn1 7989257 TYXJCWOJEZKPSA-UHFFFAOYSA-N 308.768 4.654 0 40 DJAB CC(C)Cc1ccc([C@H](C)C(=O)Nc2nc3ccccc3[nH]2)cc1 11639534 NHYXQAHPCFNOCS-AWEZNQCLSA-N 321.424 4.504 0 40 DJAB CCc1ccc(N2C(=O)CS[C@H]2c2ccccc2Cl)cc1 17198424 AHOBJSSNSGCCLT-KRWDZBQOSA-N 317.841 4.681 0 40 DJAB Fc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1 18189111 WEUMWAVTQBJRNN-UHFFFAOYSA-N 316.339 4.575 0 40 DJAB CCc1cccc(C)c1NC(=O)c1cc2cccc(OC)c2o1 19887876 XCNPBRFXWGOANC-UHFFFAOYSA-N 309.365 4.565 0 40 DJAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)c1C 20104199 SDMBOZADFGHSKN-LBPRGKRZSA-N 321.779 4.502 0 40 DJAB Clc1ccc(-c2nc(Cl)nn2-c2ccc(Cl)cc2)cc1 22125727 IFPSSSGUPQQYEY-UHFFFAOYSA-N 324.598 4.895 0 40 DJAB CCCCNc1cc(C(C)(C)C)nc2c(-c3ccccc3)cnn12 27584883 SSFSRNXDZOZQKE-UHFFFAOYSA-N 322.456 4.906 0 40 DJAB Cc1ccsc1CNC(=O)Nc1ccc(Cl)cc1Cl 49254869 HSQPMTKOENONGU-UHFFFAOYSA-N 315.225 4.685 0 40 DJAB Cc1cc(F)cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1 95067962 AFOUGAHWNYFVSG-UHFFFAOYSA-N 312.266 4.797 0 40 DJAB Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@@H]4C=C[C@@H]3C4)n2)cc1C 195532158 BPYQJBVSQOTNSU-IIAWOOMASA-N 324.449 4.578 0 40 DJAB CCC[C@@H](C(=O)O)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C 223216753 DLRCWTSHAAQTOX-NHYWBVRUSA-N 309.837 4.686 0 40 DJAB O=C(c1cc2ccccc2s1)N(Cc1ccsc1)C1CC1 225617520 KNNQDRHSRQRDMJ-UHFFFAOYSA-N 313.447 4.768 0 40 DJAB CCCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)cc1 225687558 DUXUGACTXVWHPX-IBGZPJMESA-N 321.461 4.645 0 40 DJAB COC1CCC(CCN[C@H](C)Cc2ccccc2SC)CC1 544599745 MERGCGCKKZOSAN-KLHKWILBSA-N 321.530 4.524 0 40 DJAB CCOc1cc2c(cc1[C@H](C)c1ccc(Cl)cc1)OCO2 1584153 ZBHDOAHQSHDWSC-LLVKDONJSA-N 304.773 4.619 0 40 DJAB Nc1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)o1 3147195 UNRCKELZEFURKT-UHFFFAOYSA-N 313.360 4.653 0 40 DJAB aggregator O=C(Sc1nc2ccccc2s1)c1ccc(Cl)cc1 3221704 FICHQLPRRYQKNC-UHFFFAOYSA-N 305.811 4.882 0 40 DJAB Cc1ccc(C(=O)OCc2c(Cl)cccc2Cl)s1 3297470 FOTNHHOVXOSLLO-UHFFFAOYSA-N 301.194 4.720 0 40 DJAB CC[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN12 5529144 MZRZIDNDIZYVMP-WMZOPIPTSA-N 312.800 4.620 0 40 DJAB COc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1 9141509 QLJVBYZLKDOIMZ-UHFFFAOYSA-N 311.768 4.754 0 40 DJAB CC1(C)C[C@H]2C[C@](C)(CCN2C(=S)Nc2ccccc2)C1 13577128 AOLGVNWZKZYUSS-YJBOKZPZSA-N 302.487 4.674 0 40 DJAB Cc1cc(C)cc(NC(=O)c2ccc(N3CCCCC3)cc2)c1 14398720 SJSLACUGWNTZKF-UHFFFAOYSA-N 308.425 4.546 0 40 DJAB O=C(Nc1ccc(Cl)cc1)N(Cc1ccccc1)C1CC1 25234816 WWDHLTFBTSJWOI-UHFFFAOYSA-N 300.789 4.537 0 40 DJAB Clc1cc(Cl)c(OCNC2CCCCC2)c(Cl)c1 31637877 SXQDOXWMSOZBEA-UHFFFAOYSA-N 308.636 4.905 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1Cl 38756171 HDRCTDFMVMZRLC-CQSZACIVSA-N 324.207 4.790 0 40 DJAB c1ccc(CSc2nccn3nc(-c4cccs4)cc23)cc1 45925282 XZGUPIUCNZLROD-UHFFFAOYSA-N 323.446 4.750 0 40 DJAB Brc1ccc(Cc2nc3ccccc3s2)cc1 73638812 QCCNUFVQDGGSLE-UHFFFAOYSA-N 304.212 4.650 0 40 DJAB O=C(Nc1ccccc1Cl)c1cccc(Oc2ccccn2)c1 96122673 RBFLPVJFIAYHOX-UHFFFAOYSA-N 324.767 4.780 0 40 DJAB CCc1c(-c2c(C)cc(C)cc2C)nn(Cc2ccccc2)c1N 199749831 JGBXQIPTJZZUFT-UHFFFAOYSA-N 319.452 4.668 0 40 DJAB COC(=O)c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 216789745 YKKPKUUJWIGWDL-UHFFFAOYSA-N 322.147 4.588 0 40 DJAB CCCCN1c2cc(Cl)c(C(=O)O)cc2C(C)=CC1(C)C 223794280 QCWYTFSRVAJKNX-UHFFFAOYSA-N 307.821 4.840 0 40 DJAB CC(C)C(NC(=S)Nc1ccc(C(F)(F)F)cc1)C(C)C 225327338 GKHSQBVMOWAOFX-UHFFFAOYSA-N 318.408 4.672 0 40 DJAB COc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)cc1C 225534997 UAGQPCPEXLBDOY-UHFFFAOYSA-N 323.436 4.844 0 40 DJAB Cc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)s1 409140957 HGYLWKZAYIONLC-NTEUORMPSA-N 321.467 4.673 0 40 DJAB Cc1ccccc1NC(=O)NCc1cc(-c2ccoc2)cs1 1775969886 QOWFAOZKVOICFE-UHFFFAOYSA-N 312.394 4.638 0 40 DJAB COc1cc2c(cc1-c1nc(S)sc1C)CCC(C)(C)O2 386247 JFIXFMDOVGOGMC-UHFFFAOYSA-N 321.467 4.519 0 40 DJAB CC(C)COc1cccc(C(=O)Nc2cccc(Cl)c2)c1 568699 LOKSSXVMLGZSNH-UHFFFAOYSA-N 303.789 4.627 0 40 DJAB O=C(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccccc1 715533 COWSLJWFSRYRBO-UHFFFAOYSA-N 324.383 4.770 0 40 DJAB Cc1ccc2c(CC(=O)Nc3ccc(F)c(Cl)c3)coc2c1 3524967 RNDHTBADROFMLJ-UHFFFAOYSA-N 317.747 4.715 0 40 DJAB Cc1cc(Cl)cc(Cl)c1OCCCc1c(C)n[nH]c1C 5885361 YZMJWWJNWZGMKK-UHFFFAOYSA-N 313.228 4.653 0 40 DJAB S=C(Nc1ccccc1)Sc1nc2ccccc2s1 6045593 PCXMGZIXFOYZNW-UHFFFAOYSA-N 302.449 4.785 0 40 DJAB O=C(Nc1nc(-c2ccccc2Cl)cs1)C1CCCCC1 6974758 ILKUVTDFHJLUAB-UHFFFAOYSA-N 320.845 4.982 0 40 DJAB O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccc(F)c1 9141966 VUVCTDXMIIQQMB-UHFFFAOYSA-N 305.308 4.977 0 40 DJAB CCOc1ccc/c(=N\c2cccc(C)c2)c2c(C)oc(C)c12 12658060 XJENMSKNVOZWMI-HEHNFIMWSA-N 307.393 4.989 0 40 DJAB biogenic Cc1ccc(F)cc1NC(=S)Nc1cccc(Cl)c1C 13840389 ZLMZFTIESMSFAI-UHFFFAOYSA-N 308.809 4.905 0 40 DJAB Cc1nn(C)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 36616855 PYXCFKLQMFDPDM-UHFFFAOYSA-N 307.731 4.535 0 40 DJAB CC(C)c1cc(C(=O)N(C)Cc2cccs2)c2ccccc2n1 39517142 MCWANYPCIDJJDC-UHFFFAOYSA-N 324.449 4.692 0 40 DJAB O=C(Nc1ccc2c(c1)CCC2)c1[nH]c2ccccc2c1Cl 40144078 BBUQQCPXWDAVBH-UHFFFAOYSA-N 310.784 4.562 0 40 DJAB C[C@@H](CCNc1ccc(Cl)c(C(=O)O)c1)c1ccccc1 43533785 DGZQOOJNYDFPCD-LBPRGKRZSA-N 303.789 4.644 0 40 DJAB C(=C1\CCC[C@@H]2C1=NN[C@H]2c1cccs1)\c1cccs1 51330008 JMJXYWVWVKRPTJ-DRWRZZHCSA-N 300.452 4.694 0 40 DJAB O=C(c1c[nH]c2ccccc12)[C@@H](c1ccccc1)N1CCCCC1 58157860 YRAMPCLNJSKYMO-HXUWFJFHSA-N 318.420 4.578 0 40 DJAB C[C@H](Oc1ccc(F)cc1Cl)c1nnc(-c2ccccc2)o1 72271006 JHTRAPYYSBSACD-JTQLQIEISA-N 318.735 4.669 0 40 DJAB CC(C)n1ccc2ccc(C(=O)Nc3ccc4cc[nH]c4c3)cc21 85879251 SPFLHNAETPOMAB-UHFFFAOYSA-N 317.392 4.956 0 40 DJAB biogenic CC(C)Cc1nnc([C@H](C)Sc2cccc3cccnc23)o1 95971539 RPSNWKSFSXAMHY-LBPRGKRZSA-N 313.426 4.670 0 40 DJAB CCCC[C@@H](CC)CNC(=O)COc1ccc(C(C)C)cc1 224265441 VIAZTIRZUQGBAU-MRXNPFEDSA-N 305.462 4.521 0 40 DJAB O=C(NC1CCCCCCC1)c1ccc(Cl)cc1Cl 61875 JSIICNFKZRXQHZ-UHFFFAOYSA-N 300.229 4.836 0 40 DJAB O=C(Oc1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1 133170 PAWZCVQRNFBAAU-UHFFFAOYSA-N 307.132 4.959 0 40 DJAB CN(CC(=O)Nc1ccccc1-c1ccccc1)C1CCCCC1 411650 LIGHURGZJNKAMV-UHFFFAOYSA-N 322.452 4.557 0 40 DJAB CSc1nc(Oc2cccc(C)c2C)c2sccc2n1 1398453 NIWONAHYJZZANU-UHFFFAOYSA-N 302.424 4.822 0 40 DJAB CCCCN(CCCC)C[C@H](O)c1ccc(Cl)cc1Cl 1718264 SNHRXNFXZVBEDV-INIZCTEOSA-N 318.288 4.929 0 40 DJAB Cc1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 1937504 GMBCCHGWIWTHMU-NTEUORMPSA-N 320.436 4.637 0 40 DJAB O=C(CCc1cccc(Br)c1)c1ccc(Cl)cc1 2516710 MHAQAMYBIJYBSL-UHFFFAOYSA-N 323.617 4.918 0 40 DJAB CCc1ccc(O[C@H](C)C(=O)Nc2ccc3ccccc3c2)cc1 2763326 JLDXUEIBQINAKP-OAHLLOKOSA-N 319.404 4.808 0 40 DJAB C=CC1=Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 4380170 OZNZMOXXFNLRLC-UHFFFAOYSA-N 310.400 4.798 0 40 DJAB Cc1nc(-c2ccccc2)sc1-c1cnc2ccccc2n1 6200996 DOFXTDRDYFCTQJ-UHFFFAOYSA-N 303.390 4.729 0 40 DJAB COc1ccc(-c2nnc(Nc3ccccc3Cl)s2)cc1 6470250 BYBOLEOYFSWCCZ-UHFFFAOYSA-N 317.801 4.611 0 40 DJAB Cc1ccc(Nc2ccc(-c3nc4ccccc4[nH]3)cn2)cc1C 6551027 KDPBNJWWOQWNKL-UHFFFAOYSA-N 314.392 4.985 0 40 DJAB O=C(Nc1cccc(Cl)c1F)c1cccc(C(F)(F)F)c1 15997411 PJMKRMMWNAAURS-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(Cl)cc1C 20492939 JLTTYHLBWCIVLR-CYBMUJFWSA-N 317.816 4.617 0 40 DJAB CC[C@H](NC(=O)Nc1ccccc1OC)c1ccc(C)c(C)c1 20536581 YPFYDRBHBCRXQF-INIZCTEOSA-N 312.413 4.585 0 40 DJAB COc1cccc2cc(CN[C@@H](C)c3ccc(F)c(F)c3)oc12 32740417 PYEGTUXAXNELGX-NSHDSACASA-N 317.335 4.570 0 40 DJAB CC(C)c1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1 57416243 WJSNCZFBBWKATF-UHFFFAOYSA-N 313.466 4.680 0 40 DJAB Cc1cc(NC(=S)Nc2cccc(Cl)c2F)ccc1F 71326147 HOSAYQUWZBDECI-UHFFFAOYSA-N 312.772 4.736 0 40 DJAB CCn1c(C)cc(C(=O)N(C)Cc2ccc3ccccc3c2)c1C 83836754 UXSBRNYATDEOQI-UHFFFAOYSA-N 320.436 4.550 0 40 DJAB Cc1ccc(SCC(=O)NCc2cccc3ccccc23)cc1 222826746 DSIHIAIYWVMTPI-UHFFFAOYSA-N 321.445 4.557 0 40 DJAB Cc1ccc(C)c(C[C@@H](Oc2ccccc2C(C)C)C(=O)O)c1 225028614 BSRQQNFBDJUZIR-LJQANCHMSA-N 312.409 4.502 0 40 DJAB CCCOc1c(C)cc(NC(=O)[C@@](C)(CC)OCCC)cc1C 225732259 MMBMRUKCFYHSEJ-LJQANCHMSA-N 321.461 4.626 0 40 DJAB CC(C)C(=O)n1c2c(c3cc(Br)ccc31)CCCC2 227158031 GUKIXHJFMPPRCR-UHFFFAOYSA-N 320.230 4.579 0 40 DJAB CCN(CC)CCC(=O)c1ccc(Oc2ccc(C)cc2)cc1 1649606 DGQPUUJVDLLPGN-UHFFFAOYSA-N 311.425 4.702 0 40 DJAB CCCCCn1c([C@@H](CCCC)NC(C)=O)nc2ccccc21 1927003 GJBAORMQCXCCHO-QGZVFWFLSA-N 315.461 4.594 0 40 DJAB Cc1nc2c3cc(F)ccc3n(CCc3ccccc3)c2s1 2362569 AUUUHLQUESMGEW-UHFFFAOYSA-N 310.397 4.941 0 40 DJAB O=C(Nc1ccc(F)cc1Cl)C1(c2ccccc2)CCCC1 2512729 XLSQGCPDRXKRNO-UHFFFAOYSA-N 317.791 4.930 0 40 DJAB Cc1ccc(C(=O)CCc2cccc(Br)c2)cc1 2516695 MBAUIRRFEJYLSM-UHFFFAOYSA-N 303.199 4.573 0 40 DJAB COc1cnc(-c2ccccc2)nc1Sc1ccc(C)cc1 4060864 JUMLONVRKRMHIP-UHFFFAOYSA-N 308.406 4.612 0 40 DJAB Cc1cccc(C)c1NC(=O)COc1ccc(C(C)(C)C)cc1 5748140 YYPSCNDTKWPJLT-UHFFFAOYSA-N 311.425 4.618 0 40 DJAB Cc1[nH]c2ccc(C(=O)Nc3ccc(Cl)cc3F)cc2c1C 6787735 RSNDHGPQVLTSLK-UHFFFAOYSA-N 316.763 4.830 0 40 DJAB CCCCCNCc1cccc(OCc2ccccc2F)c1 7261339 PSHIDSXAODIVGJ-UHFFFAOYSA-N 301.405 4.685 0 40 DJAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(Cl)cc1C 8558419 NWDLIFUWCISJRI-HNNXBMFYSA-N 321.779 4.584 0 40 DJAB COc1ccc(CCCC(=O)Nc2ccccc2C(C)C)cc1 10777493 IRSKIOAPIYUCEO-UHFFFAOYSA-N 311.425 4.780 0 40 DJAB Cc1c(Cl)ccc2sc(NC(=O)C3CCCCC3)nc12 12063168 DLDBKQBPNASTKB-UHFFFAOYSA-N 308.834 4.777 0 40 DJAB c1ccc(C(SC2=N[C@H]3CCCC[C@@H]3N2)c2ccccc2)cc1 14196662 DFVGCXDKIAAVDE-ROUUACIJSA-N 322.477 4.780 0 40 DJAB C[C@@H](NC(=O)c1ccccc1Cc1ccccc1)c1ccccc1 17323222 XGUPKIHJFOYJBH-QGZVFWFLSA-N 315.416 4.768 0 40 DJAB Cc1cc(C)cc(N2C(=O)CS[C@@H]2c2ccccc2Cl)c1 19927232 AIBNXPQFOOGEBO-QGZVFWFLSA-N 317.841 4.735 0 40 DJAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(Cl)cc1 20482370 PHGPGTPNSQYJCR-CQSZACIVSA-N 324.207 4.790 0 40 DJAB C[C@H](NC(=O)CCCc1c[nH]c2ccccc12)c1cccc(F)c1 32983559 KHPPQVAXRCUETF-AWEZNQCLSA-N 324.399 4.507 0 40 DJAB Clc1cc(Cl)c2ccccc2c1OCC1CCNCC1 42774514 JUKHWMYFOIZNTG-UHFFFAOYSA-N 310.224 4.525 0 40 DJAB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cccc(C)c1 71844348 KZVZUIVZNGTIJR-UXHICEINSA-N 307.437 4.793 0 40 DJAB CCCN1CCCC[C@@H]1c1cccnc1N(C)c1ccccc1 72214276 LIMMKBSSWKRSIE-LJQANCHMSA-N 309.457 4.787 0 40 DJAB CCc1ccc(NC(=S)N(C)c2cccc(Cl)c2)cc1 72332219 UHIXGAZBNUEPMZ-UHFFFAOYSA-N 304.846 4.736 0 40 DJAB Cc1cc([C@H](C)N[C@@H](CCCO)c2ccccc2)c(C)s1 95423049 YECHCDNQWMDJJP-KSSFIOAISA-N 303.471 4.529 0 40 DJAB O=[P@]1(c2ccccc2)Nc2ccccc2N1C1CCCCC1 100498493 PLRPPJOAEOLSDW-JOCHJYFZSA-N 312.353 4.770 0 40 DJAB CC1(C)CC2=Nc3ccccc3N[C@@H](c3ccncc3)C2=C(O)C1 102702628 FDJJWZQNALAOBW-IBGZPJMESA-N 319.408 4.953 0 40 DJAB O=C(O)/C=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 117178794 JIHXSFBLZFFTAF-ZZXKWVIFSA-N 316.662 4.717 0 40 DJAB COc1c(Cl)cc(-c2nc3cc(N)cc(C)c3o2)cc1Cl 226239686 YGWMJBPBBMFEJQ-UHFFFAOYSA-N 323.179 4.701 0 40 DJAB Cc1cc(-c2cccc(C(F)(F)F)c2)ncc1Br 536952676 GGZGOPYCIFZRIW-UHFFFAOYSA-N 316.120 4.838 0 40 DJAB C[C@@H]1C[C@@H](NC(=O)Cc2cccc3ccccc23)CC(C)(C)C1 1049818 MSSOYUJOSKLUBE-CRAIPNDOSA-N 309.453 4.713 0 40 DJAB CCCCCOc1ccc(NC(=O)c2ccccc2F)cc1 3150682 TWJVEXBVMRQDKS-UHFFFAOYSA-N 301.361 4.647 0 40 DJAB C(=C/c1nc2ccccc2n1Cc1ccccc1)\c1ccco1 4136442 MNVFJBXWLAXQNP-OUKQBFOZSA-N 300.361 4.848 0 40 DJAB CCCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12 4188780 IIRWZPPHFDLDGE-UHFFFAOYSA-N 305.377 4.777 0 40 DJAB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc3ccccc23)cc1 6010630 SESYENRHTXROMI-OAHLLOKOSA-N 305.377 4.554 0 40 DJAB CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)Nc1cc(C)ccc1C 11637150 SCQQWFBVUWBIPH-LJQANCHMSA-N 311.425 4.716 0 40 DJAB Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2Cl)ccc1Cl 15800416 HQEWKEIYLHZPLP-NSHDSACASA-N 324.207 4.708 0 40 DJAB CCC(=O)Nc1cc(-c2nc3cc(CC)ccc3o2)ccc1C 16162214 TVGNYXSCWMZPBL-UHFFFAOYSA-N 308.381 4.714 0 40 DJAB COc1cc2ccccc2cc1C(=O)N[C@@H](C)c1ccc(C)cc1 20107789 PHOJIDJHSUTZLU-HNNXBMFYSA-N 319.404 4.648 0 40 DJAB Cc1ccccc1[C@@H](NC(=O)Nc1ccccc1)c1ccccc1 20484016 AZQZVZYETITDPC-FQEVSTJZSA-N 316.404 4.906 0 40 DJAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCCCC1 20485922 ZMYMHNLPWNURQO-HNNXBMFYSA-N 317.473 4.543 0 40 DJAB Cc1c(C(=O)Nc2ccncc2Cl)sc2ccccc12 32845157 AGKRIJQWFNUIRY-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB C(=C1\CCC[C@H]2C1=NN[C@H]2c1cccs1)\c1cccs1 51330009 JMJXYWVWVKRPTJ-GCDKBMORSA-N 300.452 4.694 0 40 DJAB CCc1sc(C(=O)Nc2nnc(C(CC)CC)s2)cc1C 68714224 HSTQWAXZHCKACY-UHFFFAOYSA-N 323.487 4.626 0 40 DJAB C[C@H](c1ccc(C(F)(F)F)cc1)[S@@](=O)C1CCCCC1 95962102 MGMLANBTRXTILC-GIPWTMENSA-N 304.377 4.848 0 40 DJAB O=C(N/C=C\C=C\Sc1ccccc1)OCc1ccccc1 104272895 YXBVZGCWJHVOEN-MFUUIURDSA-N 311.406 4.733 0 40 DJAB Cc1ccc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)cc1 113942627 FYHMYMVWSNUCQY-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB CCSc1ccccc1NC(=O)Cc1cccc(Cl)c1 223076172 GYGMWGZPLNAAFX-UHFFFAOYSA-N 305.830 4.633 0 40 DJAB CCCCOc1ccc(NC(=O)[C@](C)(CCC)OCCC)cc1 225737534 YIVZVNIQLWIJNT-IBGZPJMESA-N 321.461 4.789 0 40 DJAB CCCc1cc(=O)oc2cc(OCc3cc(C)ccc3C)ccc12 82721 LRKTYMPBMRPTSN-UHFFFAOYSA-N 322.404 4.941 0 40 DJAB Cc1ccn2c(NC3CCCCC3)c(-c3ccc(O)cc3)nc2c1 412103 RZJIDAWJKZOACP-UHFFFAOYSA-N 321.424 4.760 0 40 DJAB O=C(Nc1ccccc1N1CCCC1)c1cccc2ccccc12 520460 YPYPNGYQUJYHFU-UHFFFAOYSA-N 316.404 4.692 0 40 DJAB COc1ccccc1/C=C/C(=O)Nc1c(C)cccc1C(C)C 563081 RGMQWMKNRMXPIZ-OUKQBFOZSA-N 309.409 4.779 0 40 DJAB Cc1cc(C)c(S(=O)(=O)c2cccc(C(C)C)c2)c(C)c1 980112 CWYVZUWXWZDYQO-UHFFFAOYSA-N 302.439 4.568 0 40 DJAB c1ccc(CN2CCC(Cc3c[nH]c4ccccc34)CC2)cc1 1852830 UAHZWZXIKOIYOK-UHFFFAOYSA-N 304.437 4.623 0 40 DJAB O=C(Cc1ccccc1Cl)Nc1cccc(C(F)(F)F)c1 3549500 ZYXCROLBWSTJHJ-UHFFFAOYSA-N 313.706 4.540 0 40 DJAB Cc1cc(C)c2c(C(=O)O)cc(-c3ccc(Cl)s3)nc2c1 3756951 CGPDTNCDRNQACQ-UHFFFAOYSA-N 317.797 4.932 0 40 DJAB Cc1ccc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc1 4678492 HLVPOWDSVFODOD-UHFFFAOYSA-N 311.816 4.661 0 40 DJAB Cc1nc2ccccc2nc1CSc1cccc2cccnc12 4783761 VGTBVKYSXDADHL-UHFFFAOYSA-N 317.417 4.779 0 40 DJAB C[C@@H]1CCC[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1C 6175648 WSGSZFKVDXORQE-GYSYKLTISA-N 314.351 4.652 0 40 DJAB Cc1ccc(CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1C 6886574 UOGAJYMSLFREDE-UHFFFAOYSA-N 307.315 4.503 0 40 DJAB CC[C@H]1CCCCN1Cc1c(C)nc2cc(C)cc(C)c2c1O 8717415 FAYVLRDNLSDICJ-INIZCTEOSA-N 312.457 4.630 0 40 DJAB CC[C@H](NC(=O)CSc1ccc(C)cc1)c1ccc(C)cc1 15402765 GDLKLBGHMBUJAF-SFHVURJKSA-N 313.466 4.663 0 40 DJAB CSc1ccccc1NC(=O)[C@H](C)Sc1ccc(C)cc1 22705241 FOMSYKRXQZKOCT-ZDUSSCGKSA-N 317.479 4.836 0 40 DJAB CC[C@H](C(=O)c1ccccc1)c1ccc(O[C@H]2CCCCO2)cc1 35652995 WBYUFBVTTBSTLJ-PMACEKPBSA-N 324.420 4.969 0 40 DJAB in-vitro CC(C)c1ccc(NC(=O)N(C)Cc2cccc(F)c2)cc1 40097007 UWSOTVGGILNGOX-UHFFFAOYSA-N 300.377 4.613 0 40 DJAB CC(C)N1CCCC[C@H]1c1ccc(N(C)c2ccccc2)nc1 72214219 XOGPZDBOIHZAGC-IBGZPJMESA-N 309.457 4.785 0 40 DJAB CCCCC(=O)Nc1ccc(Cl)cc1[C@H](O)c1ccccc1 72229835 ULQMAFPKOCWJOB-GOSISDBHSA-N 317.816 4.550 0 40 DJAB F[C@@H](C(F)(F)F)C(F)(F)Oc1cc(Cl)ccc1Cl 78279851 YNXYLOSBSOCELW-ZETCQYMHSA-N 313.024 4.865 0 40 DJAB C[C@H](Oc1ccccc1Cl)c1nnc(-c2ccccc2)o1 78290621 ZHTZVYLJUCWUGK-NSHDSACASA-N 300.745 4.530 0 40 DJAB C[C@H]1CN(c2cc(-c3ccccc3)c3ccccc3n2)C[C@@H](C)O1 101513947 UZXIGSNSCQTFTO-IYBDPMFKSA-N 318.420 4.515 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)[C@H]2CCc3ccccc32)c1 228957465 NQXPADYDTIYYLC-KRWDZBQOSA-N 324.424 4.819 0 40 DJAB CC(C)c1ccc(COC(=O)NC(Cl)=C(Cl)Cl)cc1 159304 JLQYBTBZMHFHFP-UHFFFAOYSA-N 322.619 4.879 0 40 DJAB Cc1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccc1 411321 QDSBXHVDWCMLJV-UHFFFAOYSA-N 311.388 4.910 0 40 DJAB O=C(CSc1cccc(Cl)c1)Nc1ccccc1Cl 1400547 UIABWTSKODHWQJ-UHFFFAOYSA-N 312.221 4.724 0 40 DJAB O=C(c1ccc(Cl)cc1)N1CCSc2cc(Cl)ccc21 3016156 JYUPDZQSUVYECJ-UHFFFAOYSA-N 324.232 4.746 0 40 DJAB Cc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1 3065940 ODPCACQDODOXGS-UHFFFAOYSA-N 301.389 4.514 0 40 DJAB COc1cc(SC)ccc1C(=O)Nc1ccc(C)c(Cl)c1 4677386 BDNYJNZSGKOSQX-UHFFFAOYSA-N 321.829 4.631 0 40 DJAB CCC(CC)C(=O)NCCC(c1ccccc1)c1ccccc1 4748701 VJUMRHYAUROGOS-UHFFFAOYSA-N 309.453 4.761 0 40 DJAB O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1Cl 5749442 DOBKHFKQQUDAPW-UHFFFAOYSA-N 324.251 4.692 0 40 DJAB Cc1cccc(NC(=O)c2ccc(COc3ccccc3)o2)c1C 6402766 ZLJRHBGOLMFLTM-UHFFFAOYSA-N 321.376 4.728 0 40 DJAB COc1ccc(CNCc2ccc(-c3ccccc3)cc2)cc1 7538557 PNKYWMJQFOCVPA-UHFFFAOYSA-N 303.405 4.652 0 40 DJAB CC(C)Sc1ccccc1C(=O)NCc1ccccc1Cl 8492654 DGCAULPTXLHPJU-UHFFFAOYSA-N 319.857 4.771 0 40 DJAB Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(C)c2C)c1 17135389 DGYFWFJOLVTMLE-UHFFFAOYSA-N 321.424 4.843 0 40 DJAB Fc1ccc(-c2cc(C(F)F)nc(NC3CCCC3)n2)cc1 36613500 XLKQXQWRDIORKB-UHFFFAOYSA-N 307.319 4.575 0 40 DJAB O=C(Nc1ccccc1F)N1CCC[C@@H]1c1ccccc1Cl 48051335 NDJJEBJYZGNZCR-MRXNPFEDSA-N 318.779 4.848 0 40 DJAB CCCCN1CCCC[C@@H]1c1ccc(OCc2ccccc2)nc1 72212043 IAIMRUZLPZROGM-HXUWFJFHSA-N 324.468 4.988 0 40 DJAB CC(C)[C@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCCC1 79495685 WSFFNGUEOOTGAT-CQSZACIVSA-N 323.462 4.516 0 40 DJAB C[C@H](N[C@H](C)c1ccc(-c2ccccc2)cc1)c1cnccn1 89904927 CNEMOUHWCUKMJL-CVEARBPZSA-N 303.409 4.555 0 40 DJAB Cc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1 96170915 BLEWUXWTWYVSCY-UHFFFAOYSA-N 324.302 4.846 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(F)c1 216469537 KSGUOEFVMMBZRP-HNNXBMFYSA-N 323.820 4.989 0 40 DJAB Cc1c(C=O)c2cc(OC(C)C)ccc2n1Cc1ccccc1 217774953 XVCFHXAPWWEOJC-UHFFFAOYSA-N 307.393 4.598 0 40 DJAB Clc1cc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1 225012147 UTGOSZXNLRJRLZ-UHFFFAOYSA-N 307.995 4.624 0 40 DJAB CCCC[C@@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)c(C)c1 225620187 DMPRZVLOWWBOGD-DNVCBOLYSA-N 321.461 4.706 0 40 DJAB CC(C)c1cc(Br)ccc1NC(=O)c1ccccc1 382358 MBJIOSMVBNZVGR-UHFFFAOYSA-N 318.214 4.825 0 40 DJAB CC(C)CC[C@@H](CCN1CCCCC1)c1ccc2c(c1)OCO2 2204074 ARQKIYRYMUDXDT-KRWDZBQOSA-N 317.473 4.811 0 40 DJAB NC[C@@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12 3370004 ZPKMAEIACURLLY-ZDUSSCGKSA-N 305.208 4.565 0 40 DJAB Cc1cc(C)cc(OCC(=O)Nc2c(C)cccc2C(C)C)c1 5755996 STFUCDOYIMYAJF-UHFFFAOYSA-N 311.425 4.753 0 40 DJAB C[C@@H](CCc1ccccc1)NC(=S)Nc1ccc(Cl)cc1 6850770 VAHOHICKVWUXFT-ZDUSSCGKSA-N 318.873 4.648 0 40 DJAB Cc1ccc(OC(=O)c2csc(-c3ccccc3)n2)cc1C 7015094 OHNGIWCLBVOHIV-UHFFFAOYSA-N 309.390 4.646 0 40 DJAB CC(C)Oc1ccc([C@@H](N[C@H]2CCOC(C)(C)C2)C(C)C)cc1 8990828 OSQKXYXKELABIZ-HKUYNNGSSA-N 319.489 4.718 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc(F)cc1F 12738551 UOZKCIPWYINOLU-UHFFFAOYSA-N 324.330 4.588 0 40 DJAB CCc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)s1 15010948 VNHGGHUWNINURL-UVTDQMKNSA-N 315.419 4.551 0 40 DJAB CC[C@@H](NC(=O)c1cc2cccc(OC)c2o1)c1ccc(C)cc1 20111537 BVYYGOBDCHKYGT-MRXNPFEDSA-N 323.392 4.631 0 40 DJAB Cc1ccc(C2=NC3N=C(c4ccc(C)cc4)SC3S2)cc1 41097503 LUWVMWSIMNDOET-UHFFFAOYSA-N 324.474 4.643 0 40 DJAB Cc1ccc(C[S@@](=O)Cc2c(Cl)cccc2Cl)cc1 58378380 FUMLWOBOPKKWOY-IBGZPJMESA-N 313.249 4.751 0 40 DJAB Cc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cn1 63859443 WHTLVWSQZMXLPY-UHFFFAOYSA-N 319.389 4.854 0 40 DJAB CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 85483888 ORNBQBCIOKFOEO-MTUNSFAGSA-N 316.485 4.515 0 40 DJAB biogenic,in-vitro Cc1cc(C)c([C@H](C)NC(=O)c2ccc(Cl)cc2F)cc1C 223496607 QPOOKJZHGOOSEX-ZDUSSCGKSA-N 319.807 4.895 0 40 DJAB CCCCNCc1cc(C)n(Cc2ccccc2Cl)c1C 223664072 IFPMAWMRBFBHBV-UHFFFAOYSA-N 304.865 4.696 0 40 DJAB CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cccc(OCC)c1OC2(C)C 257226515 FKXOQQVFPPWFPV-UNEWFSDZSA-N 304.430 4.893 0 40 DJAB Cc1c(Cl)cccc1C(=O)CCCCCBr 382705268 SCGXDMTYQXXLIZ-UHFFFAOYSA-N 303.627 4.786 0 40 DJAB CC[C@H](C)C(=O)c1ccc(COc2cc(F)ccc2F)cc1 575358265 PCZNRRBQRXTNTP-LBPRGKRZSA-N 304.336 4.773 0 40 DJAB C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(C)C(=O)CC[C@H]34)[C@@]1(C)CCC(=O)C2 2049238279 BOLVXTPWFMQDIH-LWFMFQAFSA-N 302.458 4.557 0 40 DJAB CCOc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1 2456121 UWKVVUBSBFVGHE-UHFFFAOYSA-N 304.393 4.866 0 40 DJAB CCOC(=O)CCCCCCC(=O)c1ccc(OC(C)C)cc1 2580398 UCWHQBBGLZIHST-UHFFFAOYSA-N 320.429 4.560 0 40 DJAB Cc1ccc(Cl)cc1NCC(=O)Nc1cccc(Cl)c1C 3421860 NOCQRHUUDJZEDW-UHFFFAOYSA-N 323.223 4.661 0 40 DJAB C[C@H]1C[C@H](C)CN(C(=O)CC(c2ccccc2)c2ccccc2)C1 4696133 ZSNVWJHVAMJMPI-ROUUACIJSA-N 321.464 4.713 0 40 DJAB CCOc1ccc(NC(=O)Cc2coc3ccc(CC)cc23)cc1 6809746 ZUSYUGSLDWNERN-UHFFFAOYSA-N 323.392 4.575 0 40 DJAB CC(C)(C)c1csc(NC(=O)c2cc3ccccc3s2)n1 7736485 RGWMIUFUYQPPGD-UHFFFAOYSA-N 316.451 4.908 0 40 DJAB CCc1ccccc1NC(=O)[C@@H](CC)Oc1ccc(Cl)cc1 8496559 LHRBOXGEERTUFD-QGZVFWFLSA-N 317.816 4.699 0 40 DJAB C[C@@H]1CCCC[C@@]12CCc1cc3c4c(c(=O)oc3cc1O2)CCC4 9184540 MTJGUXJEQOBLTE-LRTDBIEQSA-N 324.420 4.556 0 40 DJAB O=C(/C=C/c1cccc(F)c1)N(c1ccccn1)C1CCCCC1 12582810 PDZAKXSJEOMVPA-OUKQBFOZSA-N 324.399 4.600 0 40 DJAB CCCCOc1ccccc1C(=O)Nc1ccccc1Cl 14031966 AKIGRRYARZPFMQ-UHFFFAOYSA-N 303.789 4.771 0 40 DJAB CCc1nn2c(c1-c1ccccc1)N=CC[C@@H]2c1ccccc1 14607102 VDYNBKNNGUWKIM-GOSISDBHSA-N 301.393 4.808 0 40 DJAB Clc1ccc2c(c1)N[C@H](c1ccccc1Cl)n1nccc1-2 15107596 GHWVNQZHBIOJDO-INIZCTEOSA-N 316.191 4.829 0 40 DJAB C[C@H](NC(=O)c1c(F)cccc1Cl)c1ccc(Cl)s1 33193459 PUNXNGRMEXMUSH-ZETCQYMHSA-N 318.200 4.685 0 40 DJAB Cc1ccc(OCc2csc(C(C)C)n2)c2c1[C@H](C)CC2=O 40122923 QRHKQUYKARYWNB-GFCCVEGCSA-N 315.438 4.844 0 40 DJAB C[C@@H]1CCN(C(=O)[C@@H]2CC=CCC2)c2cc(Cl)ccc2S1 48343621 MCXGBEOWCIZLSV-CHWSQXEVSA-N 321.873 4.914 0 40 DJAB c1coc(-c2nnc(SCc3cccc4ccccc34)o2)c1 63668 MKLVTCRDCBUSLC-UHFFFAOYSA-N 308.362 4.775 0 40 DJAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1 92245 WTBLIDVCCVDAKH-UHFFFAOYSA-N 312.756 4.556 0 40 DJAB COc1cccc(CSc2ncnc3sc(C)c(C)c23)c1 523797 UNPVYSYJZBXPTI-UHFFFAOYSA-N 316.451 4.609 0 40 DJAB CCC[C@@H]1O[C@](C)(CCc2ccc(OC)cc2)OC[C@H]1CC 1670842 FJESNYDLIVHHTL-NZSAHSFTSA-N 306.446 4.586 0 40 DJAB CCCCOc1nnc(-c2ccc(OCC)cc2)c2ccccc12 2229390 PCENNAZBVBBHDQ-UHFFFAOYSA-N 322.408 4.874 0 40 DJAB CC1(C)[C@H]2CC[C@@H]1[C@H](OC(=O)CC(Cl)=C(Cl)Cl)C2 4687185 UUPMCMPUNQKSFE-QXFUBDJGSA-N 311.636 4.630 0 40 DJAB CCCCNCc1ccc(OCc2ccc(Cl)cc2)cc1 7261698 AQXAZPHGCSKKCT-UHFFFAOYSA-N 303.833 4.809 0 40 DJAB O=C(O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 8436578 BNVQAAFDDBBNBH-UHFFFAOYSA-N 320.175 4.695 0 40 DJAB C1=CN2C(c3ccccc3)=NN(c3ccccc3)[C@H]2c2ccccc21 8652478 DFSYURASPBQHLA-QFIPXVFZSA-N 323.399 4.854 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(N3CCCC[C@H]3C)cc2)cc1C 14268964 IQRGQCWIGRWXQQ-QGZVFWFLSA-N 322.452 4.935 0 40 DJAB CCc1ccccc1O[C@H](C)C(=O)Nc1cc(Cl)ccc1C 20456387 YMYBYNNYLUAKIW-CYBMUJFWSA-N 317.816 4.617 0 40 DJAB CCCc1ccc([C@@H](NC(=O)C2CCC2)c2cccs2)cc1 24647858 NOVHOIQXSOACJO-GOSISDBHSA-N 313.466 4.706 0 40 DJAB C[C@@H](CNC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1 43159461 MUTRHYXUQVMSSM-LBPRGKRZSA-N 322.330 4.631 0 40 DJAB c1csc(-c2nc(COc3ccc4ncccc4c3)co2)c1 65206071 ZHKLWIIODFRKKK-UHFFFAOYSA-N 308.362 4.530 0 40 DJAB CC(C)(C)c1noc(CNc2ccc3c(c2)Cc2ccccc2-3)n1 78885797 GITMISQHGWUBQF-UHFFFAOYSA-N 319.408 4.550 0 40 DJAB Cc1nscc1C(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 95458332 GLPPBRYBBSFCGD-CYBMUJFWSA-N 322.433 4.610 0 40 DJAB CCc1ccccc1C(=O)c1ccc(C)c(Br)c1 95916895 OUFYOXLZGYVAMK-UHFFFAOYSA-N 303.199 4.551 0 40 DJAB CCOc1cccc(NC(=O)CCc2cccc3ccccc23)c1 222673217 KHIFUDFDPAPQMP-UHFFFAOYSA-N 319.404 4.810 0 40 DJAB Cc1ccc(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)cc1C 225046381 DQSPFUIXVRYZNK-IBGZPJMESA-N 312.409 4.502 0 40 DJAB CCc1cc(C(=O)Nc2cccc(C)n2)sc1-c1ccccc1 585152282 KFPQLLSWGOZRMP-UHFFFAOYSA-N 322.433 4.933 0 40 DJAB CC(C)N(C(=O)c1ccccc1Cl)[C@H](C)c1ccccc1 1534752822 HAZATUHFRINWPR-CQSZACIVSA-N 301.817 4.952 0 40 DJAB C[C@@H]1CC(C)(C)N(C(=O)Cc2ccc(F)cc2)c2ccccc21 48386 MCPPMSTYMAKHSS-CQSZACIVSA-N 311.400 4.687 0 40 DJAB Cc1nc2sc3c(c2c(=O)o1)CCCCCCCCCC3 348575 HDZHADJLGARGBJ-UHFFFAOYSA-N 305.443 4.777 0 40 DJAB CC[C@H](C)n1c(-c2ccccc2)nc2nc3ccccc3nc21 535767 KRHLMSOOSOGQEU-ZDUSSCGKSA-N 302.381 4.618 0 40 DJAB Cc1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1 3286837 IIPPUVPSJOACGX-UHFFFAOYSA-N 324.493 4.647 0 40 DJAB Cc1ccc(NC(=O)CSc2ccccc2Cl)cc1C 3380660 CYAQZNWHELCQMV-UHFFFAOYSA-N 305.830 4.688 0 40 DJAB CCO[C@@H](Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 5576107 HWNIHBVKDBTKTI-MRXNPFEDSA-N 324.207 4.651 0 40 DJAB COc1ccc(Cl)cc1C(=O)Nc1c(C)cc(C)cc1Cl 14076562 CSAFNVJSNYUDDF-UHFFFAOYSA-N 324.207 4.871 0 40 DJAB C[C@H]1C[C@@H](C)CN(C(=S)Nc2ccc(Cl)c(Cl)c2)C1 16608488 FEYNJEADKCFWBA-AOOOYVTPSA-N 317.285 4.668 0 40 DJAB CCCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 16639285 PHUYCFAISXIYCZ-UHFFFAOYSA-N 320.339 4.788 0 40 DJAB CC(C)CNC(=O)c1sc2cc(Cl)ccc2c1Cl 17127728 YKFRRAABHSMERO-UHFFFAOYSA-N 302.226 4.594 0 40 DJAB CCOc1cc(CNc2cc(Cl)ccc2C)ccc1OC 20014850 QZMYFCPPKKLVBH-UHFFFAOYSA-N 305.805 4.668 0 40 DJAB COC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)cc1 20133970 PYAGXBVAJDYVIM-SDNWHVSQSA-N 318.372 4.605 0 40 DJAB CCCCCOc1ccc(C(=O)c2ccc(Cl)nc2)cc1 45038804 BHKRKNXBPBWCAF-UHFFFAOYSA-N 303.789 4.535 0 40 DJAB c1ccc2sc(CN3CCC[C@H]3c3ccsc3)nc2c1 48235986 BZBDEWXNCHNBHG-AWEZNQCLSA-N 300.452 4.695 0 40 DJAB Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1 49033019 BVYKJQIJBIJTRL-UHFFFAOYSA-N 304.180 4.549 0 40 DJAB COc1ccc(NC(=O)Nc2ccc(C)cc2Cl)c(C)c1 51355937 MVWOJLOUXYGYGL-UHFFFAOYSA-N 304.777 4.609 0 40 DJAB CCOc1cccc(NC(=O)c2ccccc2SC(C)C)c1 55767664 LWITWZITELBCKS-UHFFFAOYSA-N 315.438 4.838 0 40 DJAB CC(C)C[C@H]1CC(O)=Nc2c1c(=O)[nH]n2C1CCCCCCC1 71282722 LLOUUFZEJIJTHY-ZDUSSCGKSA-N 319.449 4.583 0 40 DJAB CC(C)(c1ccccc1)c1nc(-c2ccc(O)cc2O)cs1 95455746 VIRVKVAQIGDQRV-UHFFFAOYSA-N 311.406 4.547 0 40 DJAB CC[C@H](C)Oc1ccc(NC(=O)[C@](C)(CC(C)C)OC)cc1C 225608279 QUOXUXRRSBYUBC-KXBFYZLASA-N 321.461 4.562 0 40 DJAB Fc1ccc(NC(=S)NC2(c3ccccc3)CCCC2)cc1 225851294 HKLPFZGJXHTFHU-UHFFFAOYSA-N 314.429 4.582 0 40 DJAB O=C(NCc1cc(-c2ccsc2)cs1)c1ccccc1F 1775969757 JXKARPXAZLAVMS-UHFFFAOYSA-N 317.410 4.546 0 40 DJAB CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1csc(-c2ccccc2)n1 1775995835 KVQMEFKDLZNPDW-IYBDPMFKSA-N 324.449 4.523 0 40 DJAB O=C1c2cccc3cccc(c23)C(=O)N1c1cccc2ccccc12 45142 ARXWTWQQQUILTK-UHFFFAOYSA-N 323.351 4.794 0 40 DJAB Clc1ccc(COc2ccc(-c3nnco3)cc2)cc1Cl 1406062 NQHKPYPTXBCQMW-UHFFFAOYSA-N 321.163 4.622 0 40 DJAB CCCCc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1 1909347 GKZYHSXZPHTAIF-UHFFFAOYSA-N 311.425 4.664 0 40 DJAB CCOC(=O)CCCCC(=O)c1ccc(-c2ccccc2)cc1 2379006 DYDFAKWZKZUKPE-UHFFFAOYSA-N 310.393 4.660 0 40 DJAB CCOC(=O)CCCCCC(=O)c1ccc(Cl)c(Cl)c1 2580273 BEXULCKRRXRQIB-UHFFFAOYSA-N 317.212 4.690 0 40 DJAB Cc1[nH]c2ccccc2c1[C@@H](Nc1nccs1)c1ccncc1 2610356 ZHSXKDYZIMWDFM-KRWDZBQOSA-N 320.421 4.529 0 40 DJAB Clc1ccc(CCNc2ncnc3c2oc2ccccc23)cc1 3285066 RCJIQLFBYLQKKB-UHFFFAOYSA-N 323.783 4.684 0 40 DJAB Cc1ccc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1 3382841 RBTGPLDYCIKNQJ-UHFFFAOYSA-N 308.406 4.679 0 40 DJAB CC(C)[C@@]1(C)Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 5546047 BGYJVBKCKPBIKZ-AZUAARDMSA-N 306.409 4.602 0 40 DJAB CC(C)N(Cc1ccccc1)C(=O)CCc1c[nH]c2ccccc12 12807543 QAIIOSKTAGZIQL-UHFFFAOYSA-N 320.436 4.538 0 40 DJAB O=C(Nc1cc(F)ccc1F)c1sccc1-c1ccccc1 15657844 ZMPFMRISQMEXAZ-UHFFFAOYSA-N 315.344 4.946 0 40 DJAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N(C)C1CCCC1 20106246 BMRSVCDEQDSLKV-HNNXBMFYSA-N 311.878 4.612 0 40 DJAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCCC1=CCCCC1 20460843 UQAHADHWMTXHGV-QGZVFWFLSA-N 321.848 4.504 0 40 DJAB C[C@@H]1CCCN(Cn2c(=S)sc3ccc(Cl)cc32)C1 57556691 KAEBHKBVJMYRCE-SNVBAGLBSA-N 312.891 4.775 0 40 DJAB CCCC(=O)Nc1ccc(Sc2nc(C)cs2)cc1C 58291566 LMOCHIOQAZNWAJ-UHFFFAOYSA-N 306.456 4.650 0 40 DJAB Cc1cc(C)c(NC(=S)Nc2cccc(F)c2C)c(C)c1 71325967 FDJJMGGFZOXATL-UHFFFAOYSA-N 302.418 4.868 0 40 DJAB Cc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)N2C2CCCCC2)cc1 71619322 ABWDYIPGRJQNNT-OJOWTSHBSA-N 319.448 4.936 0 40 DJAB O[C@H](c1ccc(F)c(Br)c1)C1CCCCCC1 89065332 STSPSAYHOQWEOU-AWEZNQCLSA-N 301.199 4.592 0 40 DJAB Cc1ccsc1[C@@H](C)N[C@H](c1ccccc1)c1ccccn1 89702005 GOHNSRLAWFUMIQ-CRAIPNDOSA-N 308.450 4.892 0 40 DJAB CC(C)(C)OC(=O)N1CCC2(C=Cc3ccc(Cl)cc32)CC1 91302935 FCODHBUWEZUURU-UHFFFAOYSA-N 319.832 4.636 0 40 DJAB CC(C)n1cc([C@@H](C)N[C@@H](C)c2nc(C(C)(C)C)cs2)cn1 95422096 AMZFBLPMXUHSID-OLZOCXBDSA-N 320.506 4.630 0 40 DJAB CC(C)c1ccc(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccccc23)cc1 100033790 TTYRTVNXOMVVRS-FXAWDEMLSA-N 322.408 4.580 0 40 DJAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c(C)c1 139913939 ARSRPMSIAOOCMT-MRXNPFEDSA-N 307.437 4.673 0 40 DJAB Cc1cccc(CCCNC(=S)Nc2ccc(C)c(C)c2)c1 225390691 SFKBVBIJLYAYOV-UHFFFAOYSA-N 312.482 4.531 0 40 DJAB Cc1ccc(CCC(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1C 225878259 QQWACYJYHFVRQS-GOSISDBHSA-N 309.453 4.730 0 40 DJAB CC(C)(C)c1csc(Nc2ccc(Br)cc2)n1 409049418 WSCBLEXOYJDJIV-UHFFFAOYSA-N 311.248 4.947 0 40 DJAB Oc1ccccc1-c1nc(Oc2ccccc2)c2ccccc2n1 523614 ZARJEDWAVBAQSN-UHFFFAOYSA-N 314.344 4.795 0 40 DJAB O=C(Nc1ccc(Cl)cc1F)C1(c2ccccc2)CCCC1 2512730 XQWOSVXVONCPSW-UHFFFAOYSA-N 317.791 4.930 0 40 DJAB Cc1cc2nc(Oc3ccccc3Cl)c3ccccc3n2n1 7737798 ASSHZGLHOACOQR-UHFFFAOYSA-N 309.756 4.637 0 40 DJAB CCCC(CCC)C(=O)Nc1cc(Cl)c(OC)cc1OC 8714250 RQSKAXMZVQEINH-UHFFFAOYSA-N 313.825 4.512 0 40 DJAB Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1cccc(C)c1C 15366690 JNCODHCUHBONGK-CQSZACIVSA-N 317.816 4.671 0 40 DJAB C[C@@H](NC(=O)c1cc2ccccc2[nH]1)c1cccc2ccccc12 17840815 XLXUKYDIQFPOCY-CQSZACIVSA-N 314.388 4.812 0 40 DJAB in-vitro C[C@H](c1ccc(F)cc1)N(C)C(=O)Cc1cccc2ccccc12 21836741 QYDVHOIXPUXWNQ-OAHLLOKOSA-N 321.395 4.741 0 40 DJAB Cc1ccc(NC(=O)c2c(C)noc2-c2ccccc2)cc1C 32624579 ATEZSXSKXZOTNZ-UHFFFAOYSA-N 306.365 4.519 0 40 DJAB CCCNc1ncccc1[C@@H]1CCCCN1Cc1ccccc1 72213160 PIKDSEKFDGLOJQ-IBGZPJMESA-N 309.457 4.631 0 40 DJAB Cc1cc([C@@H]2CCCCN2C(=O)OC(C)(C)C)cnc1Cl 72217808 HFDDEKOARZPULC-ZDUSSCGKSA-N 310.825 4.506 0 40 DJAB CC[C@@H](c1ccccc1)[C@H]1CCCN1c1cc(Cl)nc(C)n1 72318929 JMCCOLNASMVXQJ-JKSUJKDBSA-N 315.848 4.601 0 40 DJAB C[C@@H](c1ccccn1)N(C)Cc1cnc(C2CCCCC2)s1 96003602 KLOPWUFEJZPBKT-AWEZNQCLSA-N 315.486 4.779 0 40 DJAB CC(C)Oc1cccc(NC(=O)CCc2ccc(Cl)cc2)c1 225307501 RFMRGAGOIQBHAZ-UHFFFAOYSA-N 317.816 4.699 0 40 DJAB CCOc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1C 408588923 XFCXUEFHHVPMEW-UHFFFAOYSA-N 324.207 4.953 0 40 DJAB COc1ccc([C@@H](C)N[C@H]2CSc3ccccc32)cc1Cl 531967867 CXURBIZYHJZNKA-ABAIWWIYSA-N 319.857 4.846 0 40 DJAB O=C(Nc1ccccc1)C1c2ccccc2Oc2ccccc21 515074 JMVQRNYYPAVEMA-UHFFFAOYSA-N 301.345 4.563 0 40 DJAB CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccco1 560656 MRFBHTHSTKUSGU-UHFFFAOYSA-N 319.817 4.504 0 40 DJAB CSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1 4517477 FBUYGTBRWOXONC-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB Cc1ccsc1[C@H]1N=C(O)c2c(sc3c2CC[C@H](C)C3)N1 4571569 GWRODVCDMCZULP-RTHLEPHNSA-N 318.467 4.672 0 40 DJAB O=C(c1ccccc1)[C@H]1Nc2ccc(Cl)cc2[C@H]2CCC[C@@H]12 5810595 POUGHTRFAOSGNI-DAYGRLMNSA-N 311.812 4.901 0 40 DJAB CC[C@H](NC(=O)c1cc(Cl)ccc1F)c1ccc(C)cc1 13016200 WBAUNSBFZQIARX-INIZCTEOSA-N 305.780 4.669 0 40 DJAB CCc1ccc(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)cc1 13930843 IVAXFABXKSKZSJ-OAHLLOKOSA-N 312.482 4.913 0 40 DJAB CCc1ccc2oc(-c3ccc(Br)cc3)nc2c1 62562424 SMTRWGBUQVMIOP-UHFFFAOYSA-N 302.171 4.820 0 40 DJAB Cc1cc(C)c(C[S@](=O)[C@H](C)c2ccccc2F)c(C)c1 95948882 VAOJRHSGBASQNG-QVKFZJNVSA-N 304.430 4.761 0 40 DJAB Cc1cc2cc(CNc3ccc4c(c3)CN(C)C4)oc2cc1C 95971921 ZRZJFAFCNUURTR-UHFFFAOYSA-N 306.409 4.607 0 40 DJAB COc1c(Cl)cc(CNc2ccc(F)cc2)cc1Cl 106975623 CDTFRTRCWINMQC-UHFFFAOYSA-N 300.160 4.753 0 40 DJAB Cc1ccc(S[C@H](Cc2ccc(C)c(Cl)c2)C(=O)O)cc1 225081013 QOWZKAZACBCOMB-MRXNPFEDSA-N 320.841 4.745 0 40 DJAB Cc1ccc(NC(=O)CCc2ccc(Cl)cc2Cl)cc1 225366494 IKBWSNVVICNUBZ-UHFFFAOYSA-N 308.208 4.873 0 40 DJAB CCCOC(=O)c1ccc(Nc2cccc(Cl)c2C)c(N)c1 225425249 VJBPTOFWWQDASR-UHFFFAOYSA-N 318.804 4.541 0 40 DJAB Cc1ccc(C)c(NC(=S)NC2(c3ccco3)CCCC2)c1 225842323 PGUOJDZAWUINEU-UHFFFAOYSA-N 314.454 4.652 0 40 DJAB CCC(=O)c1cn(CCOc2ccccc2C)c2ccccc12 560748 KUIIYKVTOWBWHQ-UHFFFAOYSA-N 307.393 4.621 0 40 DJAB Cc1nc2ccc(C(=O)Nc3ccccc3Cl)cc2s1 803405 INPDGCPIRDCJLS-UHFFFAOYSA-N 302.786 4.510 0 40 DJAB CCCC(=O)c1c(C)oc(C)c1CP(=O)(OCC)OCC 1874311 VCUFAWVMTSGYRC-UHFFFAOYSA-N 316.334 4.645 0 40 DJAB CC(C)c1ccccc1NC(=O)COc1ccccc1C(C)C 5413896 FEAGWKMGODVTMP-UHFFFAOYSA-N 311.425 4.951 0 40 DJAB COc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1Cl 8036171 FVUKOUDBFBDVSJ-VMPITWQZSA-N 311.768 4.773 0 40 DJAB O=C1CCc2cc(-c3csc(-c4ccc(F)cc4)n3)ccc2N1 8209436 COWKRFRMYQECHH-UHFFFAOYSA-N 324.380 4.501 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1C 8478532 ZBLSTPXPDWQDKR-AWEZNQCLSA-N 317.816 4.671 0 40 DJAB c1ccc(COc2ccc3ccccc3c2CNC2CC2)cc1 16480610 ZJAXEGBTDGNZHP-UHFFFAOYSA-N 303.405 4.671 0 40 DJAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccoc1 23010660 BOWSNXBOMNBLOF-UHFFFAOYSA-N 313.740 4.978 0 40 DJAB O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1ccc(F)cc1 25929252 RGIXYTMDPICLTP-UHFFFAOYSA-N 322.339 4.610 0 40 DJAB Cc1ccc(CN[C@@H](C)c2ccc(Br)cc2)s1 42210086 QTYPLYWUFDHEIU-NSHDSACASA-N 310.260 4.670 0 40 DJAB Cc1ccc(-n2c(C)c(C)c3c(N)c4c(nc32)CCCC4)c(C)c1 44928666 HZLWWWZAWDOQQO-UHFFFAOYSA-N 319.452 4.720 0 40 DJAB Cc1cc2nc(Cc3ccccc3)oc2c(Br)c1C 73638777 NRHYTFCMHNPDOY-UHFFFAOYSA-N 316.198 4.798 0 40 DJAB C[C@H]1CCCCN1Cc1ccc2oc(-c3ccccc3)nc2c1 216789063 GCSSQWKQHGWEIV-HNNXBMFYSA-N 306.409 4.869 0 40 DJAB CCCC[C@@H](C(=O)O)N1c2ccc(C)cc2[C@@H](C)CC1(C)C 223224264 DORUNDIXZYGZPK-YOEHRIQHSA-N 303.446 4.731 0 40 DJAB CCNc1ccc2nc(-c3ccc(Br)cc3)oc2c1 226284289 VECBMIIFKQWGJS-UHFFFAOYSA-N 317.186 4.689 0 40 DJAB c1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccco2)cc1 4142243 WATHMQJGGGQOJJ-YLJYHZDGSA-N 316.360 4.522 0 40 DJAB Fc1ccccc1CSc1nnc(-c2ccc(Cl)cc2)o1 4161543 HCYNHCQJCHNFSP-UHFFFAOYSA-N 320.776 4.821 0 40 DJAB CCN(C(=O)c1csc(-c2ccc(C)cc2)n1)c1ccccc1 12800311 OHGYBXLXFGCHRW-UHFFFAOYSA-N 322.433 4.785 0 40 DJAB COc1ccc(C)cc1NC(=O)Nc1ccc(C(F)(F)F)cc1 17066368 OEPFYPKPWVMYAT-UHFFFAOYSA-N 324.302 4.666 0 40 DJAB CCN(CC)Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 32833119 XZQRVQPWSQOQLN-UHFFFAOYSA-N 324.468 4.904 0 40 DJAB Nc1cc(Cl)c(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1 44676211 GMZXCDHIZIETOL-UHFFFAOYSA-N 323.101 4.782 0 40 DJAB Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)cc1C 71978304 STSAISPAVGSJBF-UHFFFAOYSA-N 309.800 4.663 0 40 DJAB CC(C)c1ccc(CCC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 103157535 NPMXTMBNFFXVEW-DJABAAGCSA-N 313.485 4.684 0 40 DJAB CCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCC)cc1 225748448 UKLCCNPDPFRWIO-LJQANCHMSA-N 321.461 4.789 0 40 DJAB O=C(c1cccc(C(F)(F)F)c1)N1[C@H]2CC[C@H]1CC(=C1CC1)C2 675007955 HHSOMTHQSNYPCB-HOTGVXAUSA-N 321.342 4.563 0 40 DJAB Cc1ccc(O[C@@H](C)C(=O)Nc2cccc3ccccc23)cc1 364588 PGRDWFJTMKLKIB-HNNXBMFYSA-N 305.377 4.554 0 40 DJAB CCN(CC)CCCCCCNc1cc(C)cc2cccnc12 1698333 LJVOOWOFPZQKRW-UHFFFAOYSA-N 313.489 4.857 0 40 DJAB Cc1ccc(C(=O)CCc2ccc(Br)cc2)cc1C 2516769 MLNOIROVDWCITO-UHFFFAOYSA-N 317.226 4.881 0 40 DJAB Cc1cc(C)cc(Nc2ncnc3sc4c(c23)CCCC4)c1 2707726 IUZBYEVWRXNUAA-UHFFFAOYSA-N 309.438 4.931 0 40 DJAB COc1ccccc1-c1csc(N[C@H](C)c2ccccc2)n1 3417175 XCPUNGSBKOGZME-CYBMUJFWSA-N 310.422 4.992 0 40 DJAB Clc1nc2sccn2c1/C=C/c1nc2ccccc2s1 6859818 NHQHJMVXWNYJRU-AATRIKPKSA-N 317.826 4.829 0 40 DJAB CCC[C@H](O)c1nc2ccccc2n1Cc1cc(C)ccc1C 12062237 UXMCCLUTRFCSTQ-IBGZPJMESA-N 308.425 4.535 0 40 DJAB CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 12157623 ZGGAPNDQHPUKNO-UHFFFAOYSA-N 317.479 4.921 0 40 DJAB CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(C)cc1C 12618961 RTBUKEWBKDBJKT-HNNXBMFYSA-N 311.425 4.834 0 40 DJAB Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc(Cl)cc1 12774447 AOAAEYRDGNYKMB-UHFFFAOYSA-N 322.795 4.963 0 40 DJAB CCCOc1ccccc1C(=O)Nc1ccc2ccccc2c1 13627264 XKGPNSLQHYESJB-UHFFFAOYSA-N 305.377 4.881 0 40 DJAB Cc1nc(C(C)C)sc1C(=O)N1CC[C@@H](C)[C@H]2CCCC[C@@H]21 71926981 NTWAQBGTIRPLSJ-YUELXQCFSA-N 320.502 4.616 0 40 DJAB O=C(Nc1ccccc1F)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 80344055 ITWMCASWIOBGOJ-QWHCGFSZSA-N 324.182 4.875 0 40 DJAB CC(C)c1ccccc1O[C@@H](Cc1ccc(Cl)cc1)C(=O)O 225061238 CUGKQYNTRWUICS-KRWDZBQOSA-N 318.800 4.538 0 40 DJAB CN(C(=O)CCc1c(Cl)cccc1Cl)c1ccccc1 225353690 DGRUWHXJMLQXCK-UHFFFAOYSA-N 308.208 4.589 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2F)cc1C 225564831 QKSNQAZBWGFRSV-GFCCVEGCSA-N 305.780 4.587 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1cccc(C)c1C 408585129 ARFCJWJGDHCYQO-UHFFFAOYSA-N 317.816 4.998 0 40 DJAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1F 310522 SICNYEHUDHFGID-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB COC(=O)c1c(-c2ccccc2)csc1-n1c(C)ccc1C 711199 PYBYOHUTUINPRE-UHFFFAOYSA-N 311.406 4.609 0 40 DJAB O=C(Nc1ccccc1)OCCc1ccc(Cl)c(Cl)c1 1598730 HMTUEQRKHIEOIL-UHFFFAOYSA-N 310.180 4.785 0 40 DJAB CC[C@@H](C)c1ccc(Cn2c([C@H](C)O)nc3ccccc32)cc1 1926811 IBGKULNXBLBYHF-CABCVRRESA-N 308.425 4.651 0 40 DJAB CCCC[n+]1ccc(/C=C/c2ccc(Br)cc2)cc1 3043548 WXTLGWNRTRFQEN-SNAWJCMRSA-N 317.250 4.707 0 40 DJAB O=C(c1cccc(F)c1)c1c(-c2ccccc2)cc2ccccn12 3333412 QKBZVIREWHMUSS-UHFFFAOYSA-N 315.347 4.976 0 40 DJAB Cc1ccc(F)cc1NC(=O)CCSc1ccc(Cl)cc1 3395669 QUSHGFIUEOPVOL-UHFFFAOYSA-N 323.820 4.908 0 40 DJAB O=C1OC(c2ccccc2)(c2ccccc2)C[C@@H]1c1ccccc1 5080429 DIFMDGYBNNILHT-HXUWFJFHSA-N 314.384 4.661 0 40 DJAB Cc1cc(OCc2cn3cc(Cl)ccc3n2)ccc1C(C)C 13056580 PMCKOQGVFLQVJT-UHFFFAOYSA-N 314.816 4.999 0 40 DJAB O=C(Nc1cccc(Cl)c1F)c1ccc(C(F)(F)F)cc1 15997410 UETFVIKWKYIXJD-UHFFFAOYSA-N 317.669 4.750 0 40 DJAB CCOc1ccc(NC(=S)Nc2cccc(SC)c2)cc1 16212225 NCUCGWBSGYUBTB-UHFFFAOYSA-N 318.467 4.616 0 40 DJAB CC(C)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccccc1 20037742 GDKYYTSLHZJOKK-SFHVURJKSA-N 315.844 4.786 0 40 DJAB CCc1ccc(-c2csc(Nc3cccc(C(=O)O)c3)n2)cc1 28465446 ZUJUDQMYWRXNND-UHFFFAOYSA-N 324.405 4.814 0 40 DJAB Fc1cccc(-c2nc(COc3ccc4ncccc4c3)co2)c1 65205882 ALGDTRILMVRFSZ-UHFFFAOYSA-N 320.323 4.608 0 40 DJAB CC[C@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccccc1C 225757930 POLCPBRVHFDKKD-INIZCTEOSA-N 320.408 4.711 0 40 DJAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2cccc(Cl)c2)C1 250094 PQYRTUGZDFPFJN-RHSMWYFYSA-N 306.837 4.773 0 40 DJAB c1ccc(N2CCN(c3ccccc3)P2c2ccccc2)cc1 535693 YQQXUUBAFVWKEG-UHFFFAOYSA-N 318.360 4.651 0 40 DJAB Cc1ccc2nc(NC(=O)c3ccc(Cl)s3)sc2c1 3210177 SMBUIMBHIVLXDM-UHFFFAOYSA-N 308.815 4.572 0 40 DJAB C[C@H](NC(=O)c1cccc(Cl)c1Cl)c1ccc(F)cc1 3336447 GXEJOSICIKOOMV-VIFPVBQESA-N 312.171 4.624 0 40 DJAB Cc1ccc(C)c2sc(NC(=O)/C=C/c3ccccc3)nc12 4330970 BRMZTKWTOBEKSJ-ZHACJKMWSA-N 308.406 4.565 0 40 DJAB Cc1ccc(-c2cn3cc(-c4ccc(Cl)cc4)n(C)c3n2)cc1 4678489 VXMZZBXDBOKJPH-UHFFFAOYSA-N 321.811 4.969 0 40 DJAB CSc1cccc2sc(NC(=O)c3ccccc3C)nc12 5299257 NVHNHNWSPLFVEQ-UHFFFAOYSA-N 314.435 4.579 0 40 DJAB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Sc1nc2ccccc2s1 5727926 VDCXLCMXARBDBH-MNRXQERYSA-N 317.479 4.782 0 40 DJAB Cc1ccc(F)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 6308471 KILIOCSEGLLLDP-UHFFFAOYSA-N 319.379 4.905 0 40 DJAB Cc1cc2c(cc1C)[C@@H](c1ccccc1OCC(C)C)CC(=O)N2 6820184 CCWICMKBBFEPCP-QGZVFWFLSA-N 323.436 4.812 0 40 DJAB Cc1ccc(-c2nnc([C@H](C)Nc3cc(C)ccc3C)o2)cc1 12551210 IEDDBJNYIXCEDD-HNNXBMFYSA-N 307.397 4.835 0 40 DJAB CC(C)CCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 12582762 GXBAYHNWXQTZQB-UHFFFAOYSA-N 307.397 4.605 0 40 DJAB CCSc1ccccc1NC(=O)[C@H](C)Oc1ccc(C)cc1 20495098 SYXKRMZLDZMCIZ-AWEZNQCLSA-N 315.438 4.513 0 40 DJAB CC(=O)c1sc(COc2ccccc2-c2ccccc2)nc1C 48374283 ASFIKFASWMQHBF-UHFFFAOYSA-N 323.417 4.900 0 40 DJAB Cc1ccc([C@@H](C)NC(=O)Nc2cccc(Cl)c2)cc1C 59186537 HTRQLUCMYCXWLK-CYBMUJFWSA-N 302.805 4.840 0 40 DJAB CCSc1ncccc1[C@@H]1CCCCN1C(=O)OC(C)(C)C 72217209 NRQCRLKAJXMOPJ-AWEZNQCLSA-N 322.474 4.656 0 40 DJAB C[C@H]1CCCN(C(=O)c2ccc(Oc3ccccc3Cl)o2)C1 96183881 DXRSFRSTBQYDNE-LBPRGKRZSA-N 319.788 4.597 0 40 DJAB CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 104374301 XXXJLUSTWWADPN-FDKIHUSFSA-N 314.469 4.692 0 40 DJAB CCSc1ccccc1NC(=O)c1ccccc1OC(C)C 219743379 SRPHKGVWPNVBKH-UHFFFAOYSA-N 315.438 4.838 0 40 DJAB CCOc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1 219955962 QEUJXGUYMMDJSI-LJQANCHMSA-N 311.425 4.603 0 40 DJAB C[C@H](NC(=O)c1cc2ccccc2o1)c1ccc2c(c1)CCCC2 222981651 KQYNIENJAJLLFI-AWEZNQCLSA-N 319.404 4.803 0 40 DJAB O=C(CCc1cccc(Cl)c1)N1[C@H]2CC[C@H]1CC(=C1CC1)C2 1776008539 KJUQQYQGWMHAMY-ROUUACIJSA-N 315.844 4.516 0 40 DJAB Cc1ccccc1Nc1ncc(F)c(Nc2ccccc2C)n1 566135 SZANGAGXJBCJLY-UHFFFAOYSA-N 308.360 4.720 0 40 DJAB O=C(OCc1ccc(Cl)cc1)c1ccc2ccccc2c1O 566940 DKPBANPOIZCUHJ-UHFFFAOYSA-N 312.752 4.556 0 40 DJAB Cc1cc(OC(=O)/C=C/c2ccc(F)cc2)cc(C)c1Cl 587237 GDXLSIBVXPKHNJ-VMPITWQZSA-N 304.748 4.715 0 40 DJAB CCCC(=O)Nc1ccc2nc(-c3ccc(CC)cc3)oc2c1 1413996 MLVTUROPYGBNEM-UHFFFAOYSA-N 308.381 4.796 0 40 DJAB Cc1cccc(Sc2snnc2-c2ccc(F)cc2)c1 3118886 UGXYUYMAHQLXLP-UHFFFAOYSA-N 302.399 4.804 0 40 DJAB CCC(=O)Nc1ccc(C(=O)Nc2ccc([C@@H](C)CC)cc2)cc1 4814389 SRGBXYJNPMBYBP-AWEZNQCLSA-N 324.424 4.801 0 40 DJAB Cc1ccc[n+](CCCCn2c3ccccc3c3ccccc32)c1 6590773 WPSCGJVOIXYGSI-UHFFFAOYSA-N 315.440 4.871 0 40 DJAB Cc1ccc(Oc2ccc(NC(=O)c3cccc(N)c3)cc2)cc1 7468659 DSVAFSVUGIYFCC-UHFFFAOYSA-N 318.376 4.622 0 40 DJAB CN(C(=O)/C=C/c1cc2cc(Cl)ccc2o1)c1ccccc1 67339291 HALGRBDNTWGGPX-CSKARUKUSA-N 311.768 4.762 0 40 DJAB Cc1cc(C(=O)N[C@H](C)c2ccccc2Cl)c(C)n1C(C)C 69118710 SKNIOUKXKZDQIT-CYBMUJFWSA-N 318.848 4.830 0 40 DJAB Cc1ccc2c(-c3ccccc3)nc(N3CCCC[C@H]3C)nc2c1 75109562 ITMZVPSFKODGEY-MRXNPFEDSA-N 317.436 4.984 0 40 DJAB O=C(c1ccc(Oc2ccccc2)cc1)c1cc(F)cc(F)c1 95917328 NOTJBSPXMJXZIW-UHFFFAOYSA-N 310.299 4.988 0 40 DJAB O=C(NCCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 222633638 FCUGZSJPEGIBKO-UHFFFAOYSA-N 323.223 4.748 0 40 DJAB C[C@@H](NC(=O)/C(=C/c1ccco1)c1ccccc1)c1ccccc1 408839931 DHKVTSNJMRLRNM-MURKYSCBSA-N 317.388 4.698 0 40 DJAB COc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1OC 1747932 OQCLFYAMGYCFGL-UHFFFAOYSA-N 305.333 4.665 0 40 DJAB Cc1ccc(C2=N/C(=C/c3ccc(C(C)(C)C)cc3)C(=O)O2)cc1 3283574 MXSHTHTXZSRJSN-QGOAFFKASA-N 319.404 4.637 0 40 DJAB CC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1 4538713 LALGNNRUOLROFC-UHFFFAOYSA-N 323.323 4.541 0 40 DJAB CCCCN(CCCC)Cc1c(C)nc2c(C)cccc2c1O 8700873 GJLJFRDXXSUVRF-UHFFFAOYSA-N 314.473 4.959 0 40 DJAB Cc1ccc(F)cc1NC(=O)c1ccc(-c2ccccc2)nc1C 12971749 UKMSIBGBPIRSHM-UHFFFAOYSA-N 320.367 4.757 0 40 DJAB C[C@H](c1cc2ccccc2o1)N(C)C(=O)Nc1ccccc1F 23074898 YYWCSTYTWISVCI-GFCCVEGCSA-N 312.344 4.797 0 40 DJAB CCN(Cc1ccccc1)C(=O)Nc1ccccc1C(F)(F)F 40096024 VOJGSMJXURUZLS-UHFFFAOYSA-N 322.330 4.759 0 40 DJAB CCNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl 45165529 LFXAVAKYULNNBV-UHFFFAOYSA-N 308.617 4.611 0 40 DJAB Clc1cc(Br)ccc1N1CCc2ccccc2C1 95915853 ZWSZUURMDARDTB-UHFFFAOYSA-N 322.633 4.665 0 40 DJAB CCOc1ccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1 223476333 LAJZYHKMDWFYEV-MRXNPFEDSA-N 311.425 4.502 0 40 DJAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C)c1 223671405 FOXCTZPMHNEFGL-HXUWFJFHSA-N 323.436 4.670 0 40 DJAB C[C@@H](CNC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccccc1 224039672 BSGJGWPSUJJBBC-KRWDZBQOSA-N 323.480 4.837 0 40 DJAB Cc1ccc(CCCNC(=S)Nc2ccc(C)cc2C)cc1 225386357 YWYUHFHNDGLJSC-UHFFFAOYSA-N 312.482 4.531 0 40 DJAB CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCC)cc1 225701984 JFPBYEZMAGKICV-LJQANCHMSA-N 321.461 4.789 0 40 DJAB CN1c2ccccc2S[C@@]12C=Cc1cc(Cl)ccc1O2 226864112 UNKYQNIKJAESHK-INIZCTEOSA-N 301.798 4.642 0 40 DJAB CCCOc1ccc(Cl)cc1C(=O)Nc1ccc(C)cc1 408585185 CJUKBJJEFFDJFC-UHFFFAOYSA-N 303.789 4.690 0 40 DJAB COc1ccc(CCCC(=O)Nc2cc(C)cc(C)c2)c(C)c1 408908011 DBJXFJWQQJNXQN-UHFFFAOYSA-N 311.425 4.582 0 40 DJAB Cc1oc(C(C)(C)C)cc1C(=O)Nc1c(O)ccc2ccccc12 269066 MSDHTPKMRNXZEO-UHFFFAOYSA-N 323.392 4.997 0 40 DJAB O=c1oc2ccccc2c(-c2ccccc2)c1-c1ccc(O)cc1 2573939 GCVULJJQCMKEEF-UHFFFAOYSA-N 314.340 4.833 0 40 DJAB COc1cccc(C(=O)Nc2ccccc2-c2ccccc2)c1 3603773 OXYRRYIJHPYLEC-UHFFFAOYSA-N 303.361 4.615 0 40 DJAB S=C(NCCc1ccccc1)c1ccc(-c2ccccc2)cc1 9188105 GRRZYGMZXOZSPL-UHFFFAOYSA-N 317.457 4.861 0 40 DJAB CC(C)(C)c1ccc(CCC(=O)NCCCc2ccccc2)cc1 10110318 SOKHAMVIIXHABL-UHFFFAOYSA-N 323.480 4.666 0 40 DJAB Cc1ccc(N(Cc2cccs2)C(=O)c2cccs2)cc1 11915210 QCIMVNOPFPSORM-UHFFFAOYSA-N 313.447 4.965 0 40 DJAB CCC[C@@]1(C)Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 12192843 DHCNZIMQSIXFMW-UYAOXDASSA-N 306.409 4.746 0 40 DJAB CC(C)(C)CC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 12582025 YOSKAWLDVBWFCP-UHFFFAOYSA-N 307.397 4.605 0 40 DJAB CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1sccc1C 12971961 TYOUSALRZURAJV-NNTXTVRGSA-N 317.479 4.667 0 40 DJAB Cc1cc(C)cc(NC(=O)CCSc2ccccc2F)c1 14673127 ZPVIMFHOKAGPMY-UHFFFAOYSA-N 303.402 4.563 0 40 DJAB CCOc1ccc2[nH]c(COc3ccc(Cl)c(C)c3)nc2c1 16903852 HDSHDXDHMZAYEK-UHFFFAOYSA-N 316.788 4.502 0 40 DJAB CCc1ccccc1NC(=O)c1cc(C2CC2)nc2ccccc12 19627140 KNSNFQPKMOGCEK-UHFFFAOYSA-N 316.404 4.927 0 40 DJAB CCc1ccccc1O[C@@H](C)C(=O)Nc1cc(Cl)ccc1C 20456386 YMYBYNNYLUAKIW-ZDUSSCGKSA-N 317.816 4.617 0 40 DJAB CCOC(=O)CCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1 43214400 VJSBMEFRRDLGOA-UHFFFAOYSA-N 323.603 4.563 0 40 DJAB Cc1cc(N)c2nc(Nc3nc4ccc(C)c(C)c4o3)sc2c1 57352559 WVKXSAZCLWRNQO-UHFFFAOYSA-N 324.409 4.689 0 40 DJAB C[C@H](c1ccccc1Cl)N(C(=O)NC1CCCCC1)C1CC1 62581928 QJWORCONHXRCRF-CYBMUJFWSA-N 320.864 4.908 0 40 DJAB CN(Cc1ccccc1-c1ccccc1)C(=O)/C=C/c1ccco1 72065851 FLISTCXNFDCDDU-BUHFOSPRSA-N 317.388 4.618 0 40 DJAB CCCC[C@H](C(=O)OC)N1c2ccc(C)cc2[C@@H](C)CC1(C)C 223226913 USXLOKWFXRYCED-MAUKXSAKSA-N 317.473 4.819 0 40 DJAB Cc1ccnc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)c1 228957214 MWLKHYYMSKFQQA-UHFFFAOYSA-N 320.339 4.741 0 40 DJAB