smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#CC(=C(c1ccccc1)c1ccccn1)c1ccccc1 2356315593 BPTNSIACWODWNA-UHFFFAOYSA-N 282.346 4.564 50 1 CJGF C=C(Cl)[C@](Cl)(CBr)CCC=C(C)C 43382152 YHCNATPUYZXDQB-SNVBAGLBSA-N 286.040 4.858 50 1 CJGF CC[C@@H](C)c1ccc2[nH]c(CBr)c(C)c2c1 587638034 BZFGZVBOWILIJS-SECBINFHSA-N 280.209 4.885 50 1 CJGF CC(C)[C@H]1CC[C@@H](C)C2=CC[C@](C)(N=C=S)C[C@H]21 238778992 KDOKXEAZIZAWIZ-VDERGJSUSA-N 263.450 4.886 50 1 CJGF CC1(C)C[C@@H]2[C@H]1CC[C@]1(C)CCC[C@@]2(N=C=S)C1 2356335806 DAZOUEIRWBZBJQ-LUYZLQTOSA-N 263.450 4.864 50 1 CJGF C[C@@]1(Cl)C[C@](C)(/C=C/Cl)[C@@H](Cl)C[C@@H]1Cl 105426601 UIRLQTKDEMKKKG-WBSNBJSJSA-N 276.034 4.751 50 1 CJGF CC1=CC[C@H](C(C)C)[C@@H]2C[C@@](C)(SC#N)CC[C@H]12 166359646 NNFAZQXVKQAFBM-WCVJEAGWSA-N 263.450 4.998 50 1 CJGF Cc1c(Cl)ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c12 587187905 MTGZNFVIXKTLRN-UKTHLTGXSA-N 293.757 4.589 50 1 CJGF CC(C)Cc1c(CCl)[nH]c2ccc(F)c(Cl)c12 587627772 ARSZFGZZLSVYOS-UHFFFAOYSA-N 274.166 4.898 50 1 CJGF O=C1O[C@H](c2ccccc2Cl)[C@H](Cl)c2ccccc21 1857549058 FLBJMJHXHVVFIQ-ZIAGYGMSSA-N 293.149 4.532 50 1 CJGF N#CC(C#N)=Cc1cccc(Cc2ccc(Cl)c(F)c2)c1 1857553292 GCYKSTLHSXNQJN-UHFFFAOYSA-N 296.732 4.500 50 1 CJGF CSc1ccc(/C=C(\C#N)c2c[nH]c3ccccc23)cc1 653767907 MDGNQJKTZJEBAW-GXDHUFHOSA-N 290.391 4.954 50 1 CJGF CCN[C@H](C)Cc1cccc(S(F)(F)(F)(F)F)c1 43574890 VUYJMSFPKOVHFI-SECBINFHSA-N 289.313 4.885 50 1 CJGF O[C@H]1CCCCCCCCCC[C@H]1SCCCCl 1642100 MPLQAZSCVSCAGR-LSDHHAIUSA-N 292.916 4.993 50 1 CJGF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@]12CCC(=CC=O)O2 2356553976 NUOORXQOTIGTCT-YCEFEEMOSA-N 290.447 4.881 50 1 CJGF O=C(CCCCCl)c1coc2ccc(Cl)cc12 587278147 HJRFNMYNRCJGBR-UHFFFAOYSA-N 271.143 4.678 50 1 CJGF CCOC(=O)c1c(CCl)[nH]c2ccc([C@@H](C)CC)cc12 587639514 YODCVEQUZPLILE-JTQLQIEISA-N 293.794 4.597 50 1 CJGF [C-]#[N+]/C(C#N)=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 198030113 MKUVGSJPVXTADZ-MDWZMJQESA-N 282.387 4.771 50 1 CJGF N#CSc1cn(-c2ccc(Cl)cc2)c2ccccc12 653857491 HJMVYINGTGBMMY-UHFFFAOYSA-N 284.771 4.857 50 1 CJGF N#C/C(=C\c1ccc2ccccc2c1)c1ccccc1 1625663 JBBHEBXZPQPJNL-CPNJWEJPSA-N 255.320 4.904 50 1 CJGF S=C=Nc1ccc2sc(-c3cccs3)nc2c1 28101779 MKARHDVCPRJYBK-UHFFFAOYSA-N 274.395 4.759 50 1 CJGF Fc1ccc2c(CCCl)c(-c3ccccc3)[nH]c2c1 587633279 XQTJOGMFJQURKJ-UHFFFAOYSA-N 273.738 4.755 50 1 CJGF Cc1ccc([C@@]2(C)CC[C@@H](Br)C(C)(C)O2)cc1 2356747572 FLEXAEGNLIKFPT-UKRRQHHQSA-N 297.236 4.563 50 1 CJGF C[C@@H]1C(c2cccs2)=CC=C(C=O)[C@H]1c1ccccc1 40390973 RDTQDADHYIFNQN-FZKQIMNGSA-N 280.392 4.690 50 1 CJGF Cc1c([C@@H](C)Br)[nH]c2ccc(F)c(Cl)c12 587628572 VIAGGBSAISRVDP-ZCFIWIBFSA-N 290.563 4.725 50 1 CJGF COc1ccc(-c2[nH]c3cccc(F)c3c2CCl)cc1 587633322 ZRRRRYZRJINNNK-UHFFFAOYSA-N 289.737 4.721 50 1 CJGF Cc1cc(C)nc(SSc2ccc(Cl)cc2)n1 1857751335 CIFDXTTULDAYEU-UHFFFAOYSA-N 282.821 4.546 50 1 CJGF CC(C)[C@@H]1C[C@@]2(C)C[C@@]3(C)C[C@H]1[C@H]2C[C@@H]3SC#N 2356471887 DFUFZLNZZBSSFX-CIUQCDBWSA-N 263.450 4.688 50 1 CJGF C[C@]1(Cl)C[C@](C)(C=CCl)[C@@H](Cl)C[C@H]1Cl 2356609290 UIRLQTKDEMKKKG-JXUBOQSCSA-N 276.034 4.751 50 1 CJGF C=C(C)[C@H](Br)CC/C(=C/CCl)CCl 136404637 ZFONOJWQZANXOP-HYHWUIIZSA-N 286.040 4.510 50 1 CJGF Cc1ccc(-c2nc3cc(N=C=S)ccc3o2)s1 28023054 XDFSKMCFWHAVAX-UHFFFAOYSA-N 272.354 4.599 50 1 CJGF C=C[C@](C)(Cl)[C@H](Cl)C[C@H](Cl)C(C)(C)Cl 2356416925 KHNLXMPCDVRDFI-XKSSXDPKSA-N 278.050 4.792 50 1 CJGF CC(C=O)=CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356463968 TUMRPMCXIBJVMV-RNIPGJKVSA-N 292.463 4.515 50 1 CJGF N#C/C(=C\c1ccc[nH]1)c1ccc(-c2ccccc2)cc1 35963544 ZNCFUIAAKNBKLM-QGOAFFKASA-N 270.335 4.746 50 1 CJGF C[C@H]1CC[C@@H]2[C@@H](C[N+]#CS)CC[C@H]3[C@@H]([C@@H]12)C3(C)C 238745828 FJICJMBMSUYRSL-RHTUOURWSA-O 264.458 4.551 50 1 CJGF CC[C@H](C)c1ccc2[nH]c(C)c(NC(=O)[C@H](C)Cl)c2c1 587639473 XIWAFKNCJNGNHV-UWVGGRQHSA-N 292.810 4.556 50 1 CJGF CC1=CC[C@H]2[C@@H](C1)[C@@H](C(C)C)CC[C@@]2(C)N=C=S 82047356 KFBRIWXXBWOXPU-FXUDXRNXSA-N 263.450 4.886 50 1 CJGF C[C@]1(Cl)C[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@@H]1Cl 1590436 UIRLQTKDEMKKKG-AZECVOHWSA-N 276.034 4.751 50 1 CJGF C=C(C)[C@@H](Cl)C/C=C(\C)[C@H](Cl)CBr 42806918 DTOUOXYNUPOMPL-GNKRQNHBSA-N 286.040 4.509 50 1 CJGF Cc1c([C@H](C)Br)[nH]c2c(C)cc(Cl)cc12 587623956 UTLREKINESTJNN-QMMMGPOBSA-N 286.600 4.894 50 1 CJGF COc1ccc([C@@H]2C[C@H](Cl)C[C@H](CC(C)C)O2)cc1 40564208 JIAYSWFRWODMLA-KBMXLJTQSA-N 282.811 4.569 50 1 CJGF CC(C)[C@@]1(N=C=S)C[C@@]2(C)C[C@]3(C)CC[C@H]2[C@H]1C3 169669587 WJVSXDYLRUVYDB-GCSSGZNBSA-N 263.450 4.720 50 1 CJGF C=C(C)[C@@H]1CC[C@]2(C)CCCC(=C)[C@H]2[C@H]1N=C=S 2356672671 SHAQBLJCKSUCHA-VGWMRTNUSA-N 261.434 4.807 50 1 CJGF N#CC(C#N)=Cc1cccc(Cc2ccc(F)c(Cl)c2)c1 1857563994 WBWKJMWLIXIHTO-UHFFFAOYSA-N 296.732 4.500 50 1 CJGF S=C1C[C@H](c2cc(=S)ss2)SS1 28128702 LTJKFSYQMLQRGQ-SCSAIBSYSA-N 268.500 4.693 50 1 CJGF Fc1ccc(-c2[nH]c3cccc(F)c3c2CCl)c(F)c1 587634520 IOPRZCQVPSATDT-UHFFFAOYSA-N 295.691 4.991 50 1 CJGF CC[C@H](C)c1ccc2[nH]c(C)c(NC(=O)[C@@H](C)Cl)c2c1 587639474 XIWAFKNCJNGNHV-VHSXEESVSA-N 292.810 4.556 50 1 CJGF CC(C)c1c(CCl)[nH]c2ccc(F)c(Cl)c12 587628420 OIKHTTGMFFJXMZ-UHFFFAOYSA-N 260.139 4.823 50 1 CJGF C[C@H]1CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@]13SC#N)C2(C)C 238744205 GNOKKRBPUNJDBR-ZBXLYSBASA-N 263.450 4.688 50 1 CJGF Fc1ccc(-c2[nH]c3cc(F)ccc3c2CCCl)cc1 587634828 SQZANPVHUJPIIJ-UHFFFAOYSA-N 291.728 4.894 50 1 CJGF S=C=Nc1cc(Cl)c2oc(-c3cccs3)nc2c1 28020994 ILFKTBRZPMPQAK-UHFFFAOYSA-N 292.772 4.944 50 1 CJGF CCCCCc1c(CBr)[nH]c2cccc(F)c12 587632644 NVOHJCUDDFHHHQ-UHFFFAOYSA-N 298.199 4.935 50 1 CJGF CC(C)(C)C1CCC2(CC1)CC1(CCCC1)OO2 44093713 ITVUBTXOIORZCQ-UHFFFAOYSA-N 252.398 4.626 50 1 CJGF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H](N=C=S)[C@H]12 6020307 TXWOJUKUJKANMH-QKPAOTATSA-N 263.450 4.886 50 1 CJGF biogenic Cc1cc(Cl)cc2c(CCl)c(CCl)[nH]c12 587623561 JLPACEXNHGONKA-UHFFFAOYSA-N 262.567 4.607 50 1 CJGF COc1ccc(Cl)cc1C#Cc1ccsc1CCl 587919303 YJFXUZOPQRRFIB-UHFFFAOYSA-N 297.206 4.549 50 1 CJGF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=CC=O 2356688991 UMOQQBYJZPZYPC-JZXOWHBKSA-N 260.421 4.930 50 1 CJGF C[C@@H]1CC(c2ccc3c(c2)Cc2ccccc2-3)=CC=C1C=O 40976548 UXSKNNGHSXJERJ-CQSZACIVSA-N 286.374 4.806 50 1 CJGF C=C(C)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@H]2[C@H]1N=C=S 2356672669 SHAQBLJCKSUCHA-FZKCQIBNSA-N 261.434 4.807 50 1 CJGF CC(=C[C@@H]1CC[C@]2(C)CCC[C@@H](C)[C@@H]12)CSC#N 2356582973 DHYDUAYOJJKGRC-UGUYLWEFSA-N 263.450 4.999 50 1 CJGF CC(=C[C@@H]1CC[C@]2(C)CCC[C@H](C)[C@@H]12)CSC#N 2356582974 DHYDUAYOJJKGRC-VGWMRTNUSA-N 263.450 4.999 50 1 CJGF CCOP(=S)(OCC)SCSC(C)(C)C 2019828 XLNZEKHULJKQBA-UHFFFAOYSA-N 288.440 4.506 50 1 CJGF in-vitro Cc1ccsc1-c1nc2cc(N=C=S)ccc2o1 28022292 HMFJNKPOLIADBC-UHFFFAOYSA-N 272.354 4.599 50 1 CJGF CC[C@@H](C)c1ccc2[nH]c(C)c(CCBr)c2c1 587637961 BPAVZWWUTRIUFF-SNVBAGLBSA-N 294.236 4.927 50 1 CJGF ClCCCN1c2ccccc2Oc2ccccc21 1535463 SYWYQEVHUFKXNI-UHFFFAOYSA-N 259.736 4.559 50 1 CJGF C=CCSSC[C@H](C)SSCC=C 149583123 LNLPZTXIDLLSJF-VIFPVBQESA-N 252.495 4.510 50 1 CJGF Fc1cccc2[nH]c(-c3ccccc3)c(CCl)c12 587632856 KQKJLFXLZWIOOI-UHFFFAOYSA-N 259.711 4.713 50 1 CJGF CC(C)C[C@H]1C[C@@H](Cl)C[C@@H](C2CCCCC2)O1 34604489 SXTDSHYBVXTKJG-ILXRZTDVSA-N 258.833 4.768 50 1 CJGF Cc1ccc(-c2c(SC#N)c3ccccc3n2C)cc1 653859680 PESHXOBYSYIGLI-UHFFFAOYSA-N 278.380 4.727 50 1 CJGF CC(C)[C@@H]1C[C@@H]2[C@@]3(C)CC[C@]2(C)[C@@H](SC#N)[C@@H]1C3 34472542 PAPMPNGRDPJGLL-XFHWEBQZSA-N 263.450 4.688 50 1 CJGF CC(C)[C@H]1C[C@@]2(C)C[C@@]3(C)C[C@H]1[C@H]2C[C@H]3SC#N 2356471890 DFUFZLNZZBSSFX-SDSMMKDESA-N 263.450 4.688 50 1 CJGF C=CCSSc1nc2ccc(OCC)cc2s1 1772652447 QFJDFIIINIIYIX-UHFFFAOYSA-N 283.443 4.621 50 1 CJGF Fc1ccc2c(-c3ccccc3F)c(CCl)[nH]c2c1 587634137 ATMFSBWWSLZWGE-UHFFFAOYSA-N 277.701 4.852 50 1 CJGF CC[C@@H](C)c1ccc2[nH]c(C)c(NC(=O)[C@H](C)Cl)c2c1 587639475 XIWAFKNCJNGNHV-ZJUUUORDSA-N 292.810 4.556 50 1 CJGF CCCCCCC1(CCCCCC)OOCCCOO1 43273845 CIEWRUKORZJSBV-UHFFFAOYSA-N 288.428 4.924 50 1 CJGF CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C=O)cc1 14504859 YWNQFCZEMBRJOS-WUSSVBECSA-N 284.399 4.970 50 1 CJGF CCCC[C@@H](OC)c1cccc(NC(=O)CCCCl)c1 53276433 LQVMIJQHYGXYQM-OAHLLOKOSA-N 297.826 4.522 50 1 CJGF C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)N=C=S)C1(C)C 140303131 ARPIGBFJJLTHFU-NVWMEEMDSA-N 263.450 4.576 50 1 CJGF C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC/C=C(/C)C=O 53312324 BTJMSUXSMSSTFH-LGWIYPFBSA-N 270.372 4.523 50 1 CJGF CCCCCCCOP(=O)(CCl)CCl 3181348 PZMXEGXBSOPZGX-UHFFFAOYSA-N 261.129 4.644 50 1 CJGF biogenic S=C=Nc1ccc(-c2noc(C3CCCCC3)n2)cc1 28237382 AHAIQVKYGUWBIO-UHFFFAOYSA-N 285.372 4.519 50 1 CJGF CCO/C(C)=C(/C#N)c1nc(-c2ccc(C)c(C)c2)cs1 587920179 CZIAHXGCHPYNDZ-SQFISAMPSA-N 298.411 4.718 50 1 CJGF C=C1[C@@H](CBr)CC[C@@]1(C)c1ccc(C)cc1 85856449 ZCKXHMYGEJGWGK-UKRRQHHQSA-N 279.221 4.614 50 1 CJGF Cc1ccc(SSc2n[nH]c(-c3ccccc3)n2)cc1 103213055 UWSUQQKBUPHKAT-UHFFFAOYSA-N 299.424 4.580 50 1 CJGF CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)N=C=S)CC1 1645434 RDVYKDOKGQHWOJ-ZBFHGGJFSA-N 281.465 4.536 50 1 CJGF C=C[C@](C)(Cl)[C@@H](Cl)C=CC(C)=CBr 2356551683 NYXZIUNCCXZQRA-UWVGGRQHSA-N 284.024 4.632 50 1 CJGF Cc1ccc(/C=C(/C#N)c2nc3cc(C)cc(C)c3[nH]2)cc1 587187074 BOOXDQHZRPPAGS-YBEGLDIGSA-N 287.366 4.552 50 1 CJGF C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC/C=C(\C)C=O 215094739 BTJMSUXSMSSTFH-VNLNSIOASA-N 270.372 4.523 50 1 CJGF CCCCCCCc1ccc(NC(=O)NCCCl)cc1 43422789 CPGOIEAWGKYZJW-UHFFFAOYSA-N 296.842 4.560 50 1 CJGF C=C(C)[C@H](Cl)C/C=C(\C)[C@H](Cl)CBr 42806913 DTOUOXYNUPOMPL-PSVJHUJZSA-N 286.040 4.509 50 1 CJGF C/C(C=O)=C\C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 238731842 TUMRPMCXIBJVMV-VNVKWCJXSA-N 292.463 4.515 50 1 CJGF C=C[C@](C)(Cl)[C@@H](Cl)C=CC(=C)C(Cl)Cl 2356436370 JSBDRUVJCSYKJL-WPRPVWTQSA-N 274.018 4.693 50 1 CJGF N#CSCc1cc2cc(Oc3ccccc3)ccc2o1 1857645669 IXMPKBQTHJYAOV-UHFFFAOYSA-N 281.336 4.939 50 1 CJGF C=CCc1c(CBr)[nH]c2c(C)cc(Cl)cc12 587623732 NKRBXNYEEZBJCV-UHFFFAOYSA-N 298.611 4.753 50 1 CJGF CCOc1c(CCl)[nH]c2ccc([C@H](C)CC)cc12 587637854 AUFZGDHSZGCGNL-SNVBAGLBSA-N 265.784 4.819 50 1 CJGF CC(C)[C@@H]1C[C@@]2(C)C[C@@]3(C)C[C@H]1[C@H]2C[C@H]3SC#N 2356471889 DFUFZLNZZBSSFX-NHOPFSRNSA-N 263.450 4.688 50 1 CJGF C=C(C)[C@]1(OO)CC[C@]2(C)CCC[C@@](C)(N=C=S)[C@H]2C1 2356527753 LXBUUBJVUIYCJI-JONQDZQNSA-N 295.448 4.643 50 1 CJGF CCN[C@@H](C)Cc1cccc(S(F)(F)(F)(F)F)c1 43574888 VUYJMSFPKOVHFI-VIFPVBQESA-N 289.313 4.885 50 1 CJGF Fc1ccc(-c2[nH]c3cc(F)ccc3c2CCl)c(F)c1 587634212 DWRLXJUBOKZTLT-UHFFFAOYSA-N 295.691 4.991 50 1 CJGF Fc1ccc2c(CCl)c(-c3ccccc3)[nH]c2c1 587633294 YJYHRDOPYDRPCO-UHFFFAOYSA-N 259.711 4.713 50 1 CJGF C=C(C)[C@H](N=C=S)[C@@H]1CC[C@]2(C)CCC[C@@H](C)[C@H]12 2356598086 DYINHGJSKDCGLB-SUJAAXHWSA-N 263.450 4.886 50 1 CJGF Fc1ccccc1-c1[nH]c2cccc(F)c2c1CCl 587634724 PDPAVHFYEFYAPX-UHFFFAOYSA-N 277.701 4.852 50 1 CJGF CC(C)C1=C[C@H]2[C@H](CC[C@H]2C)[C@@](C)(N=C=S)CC1 14559237 BJUXAFSYNWNLTL-OJLVUWQFSA-N 263.450 4.886 50 1 CJGF C[C@H]1C[C@@H](C(C)(C)N=C=S)C=C2[C@H]1CCC[C@H]2C 2356428007 UAAIUTCZMXLPPT-RQJABVFESA-N 263.450 4.886 50 1 CJGF CC1=C(C=CCl)C[C@@H](Br)[C@](C)(Cl)C1 2356458977 VUTYPBUUSNGOML-NXEZZACHSA-N 284.024 4.610 50 1 CJGF C[C@@]1(c2cccs2)CC(c2cccs2)=CC=C1C=O 35076087 AOJIOSVSWBGZEM-MRXNPFEDSA-N 286.421 4.680 50 1 CJGF C=CCSSc1nc2ccc(Cl)cc2s1 1772648883 XFSDKCTZGRBBRD-UHFFFAOYSA-N 273.835 4.876 50 1 CJGF N#C/C(=C\C=C\c1ccccc1)C(=O)c1c[nH]c2ccccc12 169312580 ZXLTVAIMWVCYIS-FYGXEABWSA-N 298.345 4.514 50 1 CJGF CC(C)C[C@H]1C[C@@H](Cl)C[C@@H](c2ccccc2)O1 40565577 YIQMLBMJNMIKHM-ILXRZTDVSA-N 252.785 4.560 50 1 CJGF C=C(C)[C@H](Cl)CC=C(C)[C@H](Cl)CBr 2356431148 DTOUOXYNUPOMPL-NXEZZACHSA-N 286.040 4.509 50 1 CJGF C=CCCC[C@H]1O[C@](C)([C@H](C)Br)CC[C@H]1C 14860947 OVPHFOBRQJTOIV-RQJABVFESA-N 289.257 4.700 50 1 CJGF CC(C)=CCCC1=CC=C(C=O)[C@@H](c2ccccc2)C1 40975996 MNQZCKLVRIRTAU-LJQANCHMSA-N 266.384 4.972 50 1 CJGF C[C@]1(Cl)C[C@@](C)(/C=C/Cl)[C@H](Cl)C[C@@H]1Cl 137071325 UIRLQTKDEMKKKG-QWDTXXANSA-N 276.034 4.751 50 1 CJGF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)C(=O)CC1 85589170 ZORDCCAUKPDLPN-ZBSJWCJSSA-N 298.426 4.896 50 1 CJGF endogenous,in-man ClCc1csc(-c2cc3c4c(cccc4n2)CC3)c1 587360899 QUKOUCBYFVLWDQ-UHFFFAOYSA-N 285.799 4.801 50 1 CJGF N#CC(=C1CCCC1)c1nc(-c2ccc(C#N)cc2)cs1 587921760 XLZIWDSXQJHDBA-UHFFFAOYSA-N 291.379 4.533 50 1 CJGF CC(=O)[C@H]1CC[C@@]2(C1)C(C)=CC[C@H](Br)C2(C)C 85889566 BLWJAUBTYPWLDO-KCQAQPDRSA-N 299.252 4.502 50 1 CJGF N#CSc1c(-c2ccccc2F)[nH]c2cccc(F)c12 587634793 REWNRHIHPKEHJZ-UHFFFAOYSA-N 286.306 4.686 50 1 CJGF CC(C)=CCC[C@@](C)(N=C=O)[C@]1(C)CC=C(C)CC1 2356802818 WLDVYOJSTZKTLY-IAGOWNOFSA-N 261.409 4.964 50 1 CJGF C[C@]1(Cl)C[C@](C)(/C=C/Cl)[C@H](Cl)C[C@H]1Cl 1590435 UIRLQTKDEMKKKG-AGDSKLNSSA-N 276.034 4.751 50 1 CJGF C[C@@]1(Cl)C[C@](C)(/C=C/Cl)[C@H](Cl)C[C@H]1Cl 103294431 UIRLQTKDEMKKKG-NQEQEMAKSA-N 276.034 4.751 50 1 CJGF CC(C)[C@@H]1[C@H]2C[C@@]3(C)CC[C@H]2[C@@](C)(C3)[C@@H]1N=C=S 2356312604 HVVNDAVXTSBACO-VIAGDVCTSA-N 263.450 4.576 50 1 CJGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=CC=O 2356688992 UMOQQBYJZPZYPC-LZLYRXPVSA-N 260.421 4.930 50 1 CJGF C[C@@H]1CC[C@@]2(SC#N)[C@@H]1[C@@H]1[C@@H](CC[C@H]2C)C1(C)C 2356552156 GNOKKRBPUNJDBR-UNVMTRKTSA-N 263.450 4.688 50 1 CJGF C[C@H]1CC[C@H]2[C@H]1[C@@H]1[C@H](CC[C@]2(C)N=C=S)C1(C)C 145330696 ARPIGBFJJLTHFU-NMKONOMSSA-N 263.450 4.576 50 1 CJGF CC1=CC[C@H]([C@@](C)(O)CCCC(C)(C)N=C=S)CC1 1645435 RDVYKDOKGQHWOJ-HOCLYGCPSA-N 281.465 4.536 50 1 CJGF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](N=C=S)[C@@H]12 140195362 TXWOJUKUJKANMH-LVQVYYBASA-N 263.450 4.886 50 1 CJGF Cc1ccc([C@]2(C)CC[C@@H](Br)C(C)(C)O2)cc1 238785168 FLEXAEGNLIKFPT-HIFRSBDPSA-N 297.236 4.563 50 1 CJGF Cc1ccc(-c2ccc3[nH]cc(SC#N)c3c2)cc1 653873026 YNAQKIGKMLYWTH-UHFFFAOYSA-N 264.353 4.717 50 1 CJGF CC(C=O)=CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356463967 TUMRPMCXIBJVMV-PBWTXFEYSA-N 292.463 4.515 50 1 CJGF N#C/C(=C\c1ccccc1)c1nc2ccc3c(c2[nH]1)CCCC3 587187075 CSRRJOGAUYPJKI-FOWTUZBSSA-N 299.377 4.506 50 1 CJGF Fc1ccc(-c2c(CCl)[nH]c3cc(F)ccc23)cc1 587634605 MGXWLHXCSLLXRX-UHFFFAOYSA-N 277.701 4.852 50 1 CJGF C[C@H]1C(c2cccs2)=CC=C(C=O)[C@H]1c1ccccc1 40390970 RDTQDADHYIFNQN-SCLBCKFNSA-N 280.392 4.690 50 1 CJGF C[Si](C)(C)OCc1ccc2c(c1)C=CC(=CCl)CO2 2356655370 CGZGBAAUOBCBKG-UHFFFAOYSA-N 294.854 4.566 50 1 CJGF C[C@@H]1CC[C@H](N=C=S)[C@]2(C)CC[C@@H]3[C@@H]([C@@H]12)C3(C)C 2356790464 FPNGFSSYCMDVTA-ULSDXFBPSA-N 263.450 4.576 50 1 CJGF CCCC[C@H](OC)c1cccc(NC(=O)CCCCl)c1 53276432 LQVMIJQHYGXYQM-HNNXBMFYSA-N 297.826 4.522 50 1 CJGF Fc1cccc2[nH]c(CCl)c(-c3ccccc3)c12 587633291 YJBZVSDJJHCWDV-UHFFFAOYSA-N 259.711 4.713 50 1 CJGF Cc1occc1[C@@H]1CC[C@](C)(Cl)[C@H](Br)C1 85594479 PIJSECHHFPTCLU-JLLWLGSASA-N 291.616 4.617 50 1 CJGF Cc1ccc([C@@]2(C)CC[C@H](Br)C(C)(C)O2)cc1 2356747571 FLEXAEGNLIKFPT-DZGCQCFKSA-N 297.236 4.563 50 1 CJGF Cc1cccc(SSc2cccc([N+](=O)[O-])c2)c1 27182353 KTXJYFIKGURDSC-UHFFFAOYSA-N 277.370 4.703 50 1 CJGF C[C@@]1(/C=C/Cl)C[C@](C)(Cl)[C@H](Cl)C[C@@H]1Cl 73351806 UIRLQTKDEMKKKG-VQIRCWNTSA-N 276.034 4.751 50 1 CJGF Cc1c([C@H](C)Br)[nH]c2ccc(F)c(Cl)c12 587628571 VIAGGBSAISRVDP-LURJTMIESA-N 290.563 4.725 50 1 CJGF Fc1ccc([C@@H](Cl)c2cc3c4c(cccc4n2)CC3)cc1 587212376 HGWDIUXEABKKAI-GOSISDBHSA-N 297.760 4.801 50 1 CJGF Cc1cc(Cl)cc2c(CCCl)c(CCl)[nH]c12 587623424 GFYIFIGBVNAIHF-UHFFFAOYSA-N 276.594 4.650 50 1 CJGF N#CC(C#N)=Cc1ccc(Oc2ccc(Cl)cc2)cc1 1857554608 SXLVDFOZBUJBCR-UHFFFAOYSA-N 280.714 4.563 50 1 CJGF CC(C)[C@H]1[C@H]2C[C@@]3(C)CC[C@H]2[C@@](C)(C3)[C@H]1N=C=S 2356312605 HVVNDAVXTSBACO-VNAATALASA-N 263.450 4.576 50 1 CJGF C[C@@]1(c2ccccc2)CC(c2ccccc2)=CC=C1C=O 35077261 ZIAQVESNDUGFOA-FQEVSTJZSA-N 274.363 4.557 50 1 CJGF C[C@H]1CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@@]13N=C=S)C2(C)C 238754198 JLMIMTUDKQKKJO-QLBXMJNRSA-N 263.450 4.576 50 1 CJGF CC1=C[C@@H]2[C@H](C(C)C)CC[C@@]2(C)[C@H](SC#N)CC1 2356795540 MERADNIYKDEIQF-ZJIFWQFVSA-N 263.450 4.998 50 1 CJGF O=C/C=C/c1cccc(OCc2cccc3ccccc23)c1 29486933 KXHWUGBARFNWRV-FNORWQNLSA-N 288.346 4.631 50 1 CJGF CC(C)[C@@H]1C[C@]2(C)C[C@]3(C)C[C@H]1[C@H]2C[C@H]3SC#N 40955947 DFUFZLNZZBSSFX-JTAWPXLSSA-N 263.450 4.688 50 1 CJGF Cc1ccc(-c2ccc3c(c2)c(SC#N)cn3C)cc1 653893423 GBTPLMOMXRSSGX-UHFFFAOYSA-N 278.380 4.727 50 1 CJGF Fc1ccc(-c2c(CCl)[nH]c3cccc(F)c23)cc1 587634991 XGOFIBFFZFLYCE-UHFFFAOYSA-N 277.701 4.852 50 1 CJGF C=C(C)[C@@H]1CC[C@]2(C)C[C@H]3[C@H](C[C@@H]12)C(C=O)=C[C@@H]1C[C@@]13C 5158348 GGFOHNCBUNRGGT-BHNCTZQBSA-N 284.443 4.786 50 1 CJGF COc1ccc(Cl)cc1C#Cc1csc(CCl)c1 587918886 MKLQKRWWNGLYBG-UHFFFAOYSA-N 297.206 4.549 50 1 CJGF N#C/C(=C\c1cccc2cccnc12)c1c[nH]c2ccccc12 1857766628 LLPYULAKCLKPIE-LFIBNONCSA-N 295.345 4.780 50 1 CJGF CC1=CC[C@@H](C(C)C)[C@H]2C[C@@](C)(N=C=S)CC[C@@H]12 40834987 XNVKKJYNALOEAY-JONQDZQNSA-N 263.450 4.886 50 1 CJGF CC[C@@H](C)SSc1nc2cc(F)c(Cl)cc2[nH]1 95597851 ICFAURXPWJBIOV-ZCFIWIBFSA-N 290.816 4.894 50 1 CJGF CC1(C)C[C@@H]2[C@H]1CC[C@@]1(C)CCC[C@]2(N=C=S)C1 473120459 DAZOUEIRWBZBJQ-XOUADPBQSA-N 263.450 4.864 50 1 CJGF Cc1ccc(/C=C(/C#N)c2nc3ccc(C)c(C)c3[nH]2)cc1 587188109 NUMFEQZFBGCJJH-YBEGLDIGSA-N 287.366 4.552 50 1 CJGF C=C(C)[C@H](Cl)C/C=C(\C)[C@@H](Cl)CBr 42806923 DTOUOXYNUPOMPL-PIOFTHJTSA-N 286.040 4.509 50 1 CJGF C=C(Cl)[C@](Cl)(CBr)CCCC(C)C 1856938 GLBMCWLLZFUFDL-SNVBAGLBSA-N 288.056 4.938 50 1 CJGF Cc1ccc(/C=C(\C#N)c2nc3cccc(Cl)c3[nH]2)cc1 587188973 ZCCOCFZBMGTVEV-UKTHLTGXSA-N 293.757 4.589 50 1 CJGF C=C(C)[C@]1(OO)CC[C@]2(C)CCC[C@](C)(N=C=S)[C@H]2C1 2356527757 LXBUUBJVUIYCJI-VGWMRTNUSA-N 295.448 4.643 50 1 CJGF CC[C@H](C)SSc1nc2ccc(F)cc2s1 95596318 XIETVEDYPCGSNX-ZETCQYMHSA-N 273.423 4.974 50 1 CJGF Fc1cccc2[nH]c(-c3ccccc3)c(CCCl)c12 587633058 PVQPBNNCLSAHBB-UHFFFAOYSA-N 273.738 4.755 50 1 CJGF CC1=C(C=CCl)C[C@@H](Br)[C@@](C)(Cl)C1 2356458986 VUTYPBUUSNGOML-ZJUUUORDSA-N 284.024 4.610 50 1 CJGF Fc1cccc2[nH]c(CCl)c(Oc3ccccc3)c12 587632662 GNIKXLXBNPNROH-UHFFFAOYSA-N 275.710 4.838 50 1 CJGF C[C@@H](Cl)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587101282 FMJPTQYRMJXBAN-SNVBAGLBSA-N 293.753 4.746 50 1 CJGF Cc1ccc(/C=C(/C#N)c2nc3ccc(Cl)cc3[nH]2)cc1 587188399 RLFHZLPNTJALNT-JYRVWZFOSA-N 293.757 4.589 50 1 CJGF CCCC[C@H]1C(C#N)=C(C)N=C2CC(C)(C)CC(O)=C21 102714119 PXSSTOOUUYPWLB-LBPRGKRZSA-N 272.392 4.677 50 1 CJGF C[C@H]1C(c2cccs2)=CC=C(C=O)[C@@H]1c1ccccc1 40390975 RDTQDADHYIFNQN-UGSOOPFHSA-N 280.392 4.690 50 1 CJGF C=CCc1c(CCl)[nH]c2c(C)cc(Cl)cc12 587624150 YHLBLWJUCPSMHV-UHFFFAOYSA-N 254.160 4.597 50 1 CJGF N#C/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccccc1 13650260 ASWQVWZGOMLNRM-MRCUWXFGSA-N 297.357 4.875 50 1 CJGF in-vivo Cc1cc(Cl)cc2c(CCl)c(CCCl)[nH]c12 587624014 VYQIQUUKJCDTPR-UHFFFAOYSA-N 276.594 4.650 50 1 CJGF Clc1ccc(SSc2nccs2)cc1 1857752120 VWPWGCSEEUQWCP-UHFFFAOYSA-N 259.808 4.596 50 1 CJGF CC(C)[C@@H]1[C@H]2C[C@@]3(C)CC[C@H]2[C@@](C)(C3)[C@H]1N=C=S 2356312603 HVVNDAVXTSBACO-RCZWDNKTSA-N 263.450 4.576 50 1 CJGF CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(N=C=S)[C@@H]2CC1 14559161 SRYJMNDTUAKSRD-JONQDZQNSA-N 263.450 4.886 50 1 CJGF Cc1cc(Cl)cc2c(C(C)C)c(CCl)[nH]c12 587623748 OHHQUIOROSHKQS-UHFFFAOYSA-N 256.176 4.992 50 1 CJGF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC/C(=C\C=O)O2 39560193 NUOORXQOTIGTCT-DJUFFKFWSA-N 290.447 4.881 50 1 CJGF C[C@H]1CC[C@@]23[C@@H](C)CC[C@H](C(C)(C)N=C=S)[C@@H]2[C@@H]13 34486233 PFDINSDEWOBSRZ-HFVXDEDMSA-N 263.450 4.576 50 1 CJGF C=C[C@](C)(Cl)[C@@H](Cl)C[C@@H](Cl)C(C)(C)Cl 2356416924 KHNLXMPCDVRDFI-WEDXCCLWSA-N 278.050 4.792 50 1 CJGF C=CCc1cccc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c12 587187334 DXGCYLWSWYWJHS-ATVHPVEESA-N 299.377 4.664 50 1 CJGF CC1=C(/C=C/Cl)C[C@H](Br)[C@](C)(Cl)C1 85855709 VUTYPBUUSNGOML-FCVPOFOPSA-N 284.024 4.610 50 1 CJGF CC(C)[C@H]1[C@H]2C[C@@]3(C)CC[C@H]2[C@@](C)(C3)[C@@H]1N=C=S 2356312602 HVVNDAVXTSBACO-LFTMDZKFSA-N 263.450 4.576 50 1 CJGF Cc1ccc(/C=C(\C#N)c2nc3cc(C)cc(C)c3[nH]2)cc1 587187062 BOOXDQHZRPPAGS-MHWRWJLKSA-N 287.366 4.552 50 1 CJGF O=C(CCCCCBr)c1coc2ccccc12 587280435 DQRPAPUIGDJSBG-UHFFFAOYSA-N 295.176 4.571 50 1 CJGF N#CC(=C(c1ccccc1)c1ccccc1)c1ccc(O)cc1 13650261 IMMSDZNZGPJVRN-UHFFFAOYSA-N 297.357 4.875 50 1 CJGF in-vivo C=C(Cl)[C@@](Cl)(CBr)CCC=C(C)C 85856483 YHCNATPUYZXDQB-JTQLQIEISA-N 286.040 4.858 50 1 CJGF CCCCCCCCC[C@H](Cl)[C@H](Cl)CC(=O)O 169621985 LVHXZABYFGYKLF-NWDGAFQWSA-N 283.239 4.817 50 1 CJGF CCOc1c(CCl)[nH]c2ccc([C@@H](C)CC)cc12 587637852 AUFZGDHSZGCGNL-JTQLQIEISA-N 265.784 4.819 50 1 CJGF Cl[C@H](c1ccccc1)c1cc2c3c(cccc3n1)CC2 587209754 WEQITIOHTGEPQG-GOSISDBHSA-N 279.770 4.662 50 1 CJGF N#C/C(=C\c1cccc2ccncc12)c1c[nH]c2ccccc12 1857653722 WJSCGWQINABSMI-MHWRWJLKSA-N 295.345 4.780 50 1 CJGF N#C/C(=C\c1cncc2ccccc12)c1c[nH]c2ccccc12 1857772790 XWKLTHUJSISXPR-OQLLNIDSSA-N 295.345 4.780 50 1 CJGF O[C@@H]1CCCCCCCCCC[C@@H]1SCCCCl 5566843 MPLQAZSCVSCAGR-CABCVRRESA-N 292.916 4.993 50 1 CJGF CCSC1=C(C#N)[C@@H](CC(C)C)C2=C(O)CCCC2=N1 100657685 FXGUGLGAOFJQEK-LLVKDONJSA-N 290.432 4.588 50 1 CJGF CC(C)=CCCC1=CC=C(C=O)[C@H](c2ccccc2)C1 40975994 MNQZCKLVRIRTAU-IBGZPJMESA-N 266.384 4.972 50 1 CJGF C#CC=CC[C@H](OC(C)=O)[C@H](Cl)CC=CCCCCC 2356494134 TZBIBCKLIXCLGL-SJORKVTESA-N 296.838 4.632 50 1 CJGF CCCC1(CCC)CC2(OO1)C1CC3CC(C1)CC2C3 43587287 SPVJNUDSZZOQTQ-UHFFFAOYSA-N 278.436 4.872 50 1 CJGF C=C[C@](C)(Cl)[C@H](Cl)/C=C/C(C)=C\Br 144012949 NYXZIUNCCXZQRA-HMWMAWPRSA-N 284.024 4.632 50 1 CJGF C=C[C@@](C)(Cl)[C@H](Cl)C=CC(=C)C(Cl)Cl 2356436367 JSBDRUVJCSYKJL-PSASIEDQSA-N 274.018 4.693 50 1 CJGF CC(C)C1=C[C@@H]2[C@H](C)CC[C@H]2[C@](C)(N=C=S)CC1 85944540 BJUXAFSYNWNLTL-DTZQCDIJSA-N 263.450 4.886 50 1 CJGF C=C[C@@](C)(Cl)[C@@H](Cl)/C=C/C(C)=C\Br 205674955 NYXZIUNCCXZQRA-CJSQKQKTSA-N 284.024 4.632 50 1 CJGF CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(N=C=S)[C@@H]2CC1 40834627 SRYJMNDTUAKSRD-KLHDSHLOSA-N 263.450 4.886 50 1 CJGF CC(C)[C@@H]1C[C@H]2[C@]3(C)CC[C@@]2(C)[C@H](SC#N)[C@H]1C3 197883812 PAPMPNGRDPJGLL-YZXKGSGOSA-N 263.450 4.688 50 1 CJGF COc1ccc(-c2[nH]c3cc(F)ccc3c2CCl)cc1 587632739 JWERLQMEAYYBHN-UHFFFAOYSA-N 289.737 4.721 50 1 CJGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=CC=O 2356688990 UMOQQBYJZPZYPC-JFIYKMOQSA-N 260.421 4.930 50 1 CJGF CCOOC1(OOCC)CCCCCCCCCCC1 38158818 GYHYKPUUFZIAOS-UHFFFAOYSA-N 288.428 4.924 50 1 CJGF C=C(C)[C@@H](Cl)C/C=C(\C)[C@@H](Cl)CBr 42806928 DTOUOXYNUPOMPL-DQRKKKBRSA-N 286.040 4.509 50 1 CJGF C=C[C@](C)(Cl)[C@H](Cl)C=CC(C)=CBr 2356551685 NYXZIUNCCXZQRA-ZJUUUORDSA-N 284.024 4.632 50 1 CJGF CC(C)=C(c1ccccc1)N(C(=O)CCl)c1ccccc1 103186933 IDOCWDXXZQBYEE-UHFFFAOYSA-N 299.801 4.710 50 1 CJGF N#C/C(=C\c1cccc2ncccc12)c1c[nH]c2ccccc12 1857770569 RJADESKTPKEESJ-RVDMUPIBSA-N 295.345 4.780 50 1 CJGF C=C[C@](C)(Cl)[C@H](Cl)C[C@@H](Cl)C(C)(C)Cl 238752541 KHNLXMPCDVRDFI-MRTMQBJTSA-N 278.050 4.792 50 1 CJGF CC(C)[C@@H]1C[C@H]2[C@]3(C)C[C@H](SC#N)[C@@]2(C)C[C@H]1C3 238730748 FWSLFNLAKLAERE-NMHRLERGSA-N 263.450 4.688 50 1 CJGF S=C=N/C=C\CCCCCCCCCN=C=S 137923665 NVRUKXWTXOQLSZ-NTMALXAHSA-N 268.451 4.827 50 1 CJGF Cc1cc(Cl)cc2nc(/C(C#N)=C\c3ccccc3)[nH]c12 587188452 TVBHAPLORFUIOC-JYRVWZFOSA-N 293.757 4.589 50 1 CJGF CCCCCc1c(CBr)[nH]c2cc(F)ccc12 587632838 RYGOPXIBHWMXKA-UHFFFAOYSA-N 298.199 4.935 50 1 CJGF C=CCSSc1nc2ccc(C)cc2s1 1772605667 VPQAVGVZZAXDLP-UHFFFAOYSA-N 253.417 4.531 50 1 CJGF C#CC=CC[C@H](OC(C)=O)[C@@H](Cl)CC=CCCCCC 2356494133 TZBIBCKLIXCLGL-IRXDYDNUSA-N 296.838 4.632 50 1 CJGF CC1=C[C@H]2[C@H](C(C)C)CC[C@@H](C)[C@@]2(N=C=S)CC1 197164898 IBYJYYWXLNYMJG-UGUYLWEFSA-N 263.450 4.886 50 1 CJGF Fc1ccc2c(CCl)c(-c3ccccc3F)[nH]c2c1 587634950 WBWGEGWOALZKMF-UHFFFAOYSA-N 277.701 4.852 50 1 CJGF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CCC(=CC=O)O2 2356553972 NUOORXQOTIGTCT-OPNNQBFTSA-N 290.447 4.881 50 1 CJGF C=C(C)[C@H](Cl)CC=C(C)[C@@H](Cl)CBr 2356431151 DTOUOXYNUPOMPL-ZJUUUORDSA-N 286.040 4.509 50 1 CJGF c1ccc([C@@]23CCC[C@](c4ccccc4)(CC2)OO3)cc1 101273500 KGKQBNOJVYCFTN-RTBURBONSA-N 280.367 4.703 50 1 CJGF C=C1C(CCC)=C(C#N)C(=O)N1c1c(C)cccc1C(C)C 64245780 ANLWTQRGTMBLRD-UHFFFAOYSA-N 294.398 4.599 50 1 CJGF N#CSc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12 587634531 IXRVKBFPUBOYQQ-UHFFFAOYSA-N 286.306 4.686 50 1 CJGF C[C@H]1CC[C@@]2(N=C=S)[C@H](C)CC[C@H]3[C@@H]([C@@H]12)C3(C)C 145405940 JLMIMTUDKQKKJO-OSKMXNKJSA-N 263.450 4.576 50 1 CJGF C[C@@H]1CC[C@@]2(SC#N)[C@@H]1[C@H]1[C@@H](CC[C@H]2C)C1(C)C 2356552157 GNOKKRBPUNJDBR-VHYSLAALSA-N 263.450 4.688 50 1 CJGF CC(C)[C@H]1C[C@@]2(C)C[C@@]3(C)C[C@@H]1[C@@H]2C[C@H]3N=C=S 39043892 JZBHMZIHBLJLJF-HLZFJGBKSA-N 263.450 4.576 50 1 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