smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Fc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 1617183 NGTRARPAYZCLIC-UHFFFAOYSA-N 270.306 5.876 5 40 CKBB C(=C\c1ccnc2c1ccc1ccccc12)\c1ccccc1 5464932 SLUIYQHUNVXBMP-KHPPLWFESA-N 281.358 5.558 5 40 CKBB O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccccc1)c1ccccc1-2 1724446 XRBNIPUYAMAOGV-XDHOZWIPSA-N 299.329 5.164 5 40 CKBB Cc1oc2cc3oc(=S)c4ccccc4c3cc2c1C 9577402 XWEWHVMWULDETA-UHFFFAOYSA-N 280.348 5.679 5 40 CKBB CCC[C@H](C)C(=O)c1c2ccccc2cc2ccccc12 575357059 USPATBDWKSFNOV-AWEZNQCLSA-N 276.379 5.612 5 40 CKBB Clc1ccc(-c2c3ccccc3cc3ccccc23)cc1 1654272 CFXPULIDVPRZGP-UHFFFAOYSA-N 288.777 6.313 5 40 CKBB c1ccc2cc3c(cc2c1)sc1cc2ccccc2cc13 6244341 YWKFLXFRCZYQCM-UHFFFAOYSA-N 284.383 6.361 5 40 CKBB O=Cc1cccc2c1sc1c3ccccc3sc21 225790615 MBWIJHQUIYEGSH-UHFFFAOYSA-N 268.362 5.082 5 40 CKBB O[C@H](c1cccs1)c1c2ccccc2cc2ccccc12 54630 ZAJHMXABQLSODO-LJQANCHMSA-N 290.387 5.136 5 40 CKBB CC(C)=CC[N+]1(Cc2cccc3ccccc23)CCCCC1 5290887 FXLUIYKTAKSNLJ-UHFFFAOYSA-N 294.462 5.307 5 40 CKBB O=C(c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F 38982690 ZSOLGSRXUCXTAQ-UHFFFAOYSA-N 298.263 5.329 5 40 CKBB CCCCn1c2nc3ccccc3c-2c(C)c2ccccc21 409415788 LGAINZCYCPIALC-UHFFFAOYSA-N 288.394 5.403 5 40 CKBB Cc1ccc(C)c2c(Cl)c3c(C)ccc(C)c3nc12 5743151 FYULIKQCZWJHIW-UHFFFAOYSA-N 269.775 5.275 5 40 CKBB c1ccc2c(c1)ccc1sc3ccc4ccccc4c3c12 2558825 JFNCOYXPHARAMI-UHFFFAOYSA-N 284.383 6.361 5 40 CKBB CCCCc1cc2c3ccccc3ccc2c2ccccc12 2539173 XJQKMLMKECCWEO-UHFFFAOYSA-N 284.402 6.489 5 40 CKBB Cc1c(C)c(C)c2cc3c(C)c(C)c(C)c(C)c3cc2c1C 1710826 BVRXMNBGXAEBOO-UHFFFAOYSA-N 290.450 6.460 5 40 CKBB Cc1cc2[nH]c3c4ccccc4[s+]cc3c2cc1C 5105378 IPBQXOPSNUWXHC-UHFFFAOYSA-N 264.373 5.434 5 40 CKBB c1ccc(-c2ccc3c(ccc4ccccc43)c2)cc1 3156534 OSOLELDZBFOFHO-UHFFFAOYSA-N 254.332 5.660 5 40 CKBB biogenic Cc1cccc(Oc2cc(C)nc3c2ccc2ccccc23)c1 5009317 IVNZGDORCYRRAO-UHFFFAOYSA-N 299.373 5.797 5 40 CKBB Cc1c([N+](=O)[O-])sc(-c2ccccc2)c1-c1ccccc1 3064506 BNVAUSXYLJXRGW-UHFFFAOYSA-N 295.363 5.299 5 40 CKBB Cc1c(-c2ccccc2)c2ccccc2c2ccccc12 1578688 VASMZEZNNVGPBU-UHFFFAOYSA-N 268.359 5.968 5 40 CKBB Cc1coc2cc3oc(=S)c4ccccc4c3cc12 9531130 FBSBIYVVNXECAH-UHFFFAOYSA-N 266.321 5.370 5 40 CKBB CC(=O)Nc1cccc2c1ccc1ccc3ccccc3c12 1722309 UBDGZNBMLCJTKO-UHFFFAOYSA-N 285.346 5.105 5 40 CKBB Cc1ccc2c(c1)[s+]cc1c3ccccc3[nH]c21 5105369 MTQXKUQQBCLRCG-UHFFFAOYSA-N 250.346 5.125 5 40 CKBB Cc1cc(-c2ccc(F)cc2)nc2ccc3ccccc3c12 1086374 IFYFVCHJSCYIPI-UHFFFAOYSA-N 287.337 5.503 5 40 CKBB C(=C/c1c2ccccc2cc2ccccc12)\c1ccccc1 2146805 HCSGQHDONHRJCM-CCEZHUSRSA-N 280.370 6.163 5 40 CKBB CCCCC(CCCC)(CCCC)CC[N+](C)(C)C 1707991 QDXGDVCPVZXEAZ-UHFFFAOYSA-N 270.525 5.640 5 40 CKBB CCC[C@@H](C)C(=O)c1c2ccccc2cc2ccccc12 575357060 USPATBDWKSFNOV-CQSZACIVSA-N 276.379 5.612 5 40 CKBB CC(C)(C)CC(=O)c1cc2ccccc2c2ccccc12 575359126 UTYPSCWNNKXARY-UHFFFAOYSA-N 276.379 5.612 5 40 CKBB CC[C@H](C)C(=O)c1cc2ccccc2c2ccccc12 575358827 FSWSYLROJUJMHT-ZDUSSCGKSA-N 262.352 5.222 5 40 CKBB COc1ccc2nc3ccccc3c(-c3ccccc3)c2c1 2297735870 MIDQHTZGNHCOEY-UHFFFAOYSA-N 285.346 5.064 5 40 CKBB c1ccc2c(c1)[nH]c1cc3sc4ccccc4c3cc12 112974665 XJRAPWXGPMNGLI-UHFFFAOYSA-N 273.360 5.689 5 40 CKBB CC[C@@H](C)C(=O)c1c2ccccc2cc2ccccc12 575356922 MQUZAKMRDQMMBI-CYBMUJFWSA-N 262.352 5.222 5 40 CKBB C(=C/c1c2ccccc2nc2ccccc12)\c1ccccc1 38338172 QDHGVUVFSCAOBM-CCEZHUSRSA-N 281.358 5.558 5 40 CKBB c1ccc(Cc2cc3ccccc3c3ccccc23)cc1 1728846 UVJRAORIEHWRRK-UHFFFAOYSA-N 268.359 5.584 5 40 CKBB O=[N+]([O-])c1ccccc1Oc1ccc(-c2ccccc2)cc1 34680 OGCJTPKAQHBJRP-UHFFFAOYSA-N 291.306 5.054 5 40 CKBB COc1ccc2c(ccc3c4ccccc4ccc23)c1 2539174 LYDLBBJVMRYAFH-UHFFFAOYSA-N 258.320 5.155 5 40 CKBB Cc1c(C)c2cc3ccc(Cl)cc3nc2c2ccccc12 5607425 SMQXIWKEOWFGHW-UHFFFAOYSA-N 291.781 5.811 5 40 CKBB c1cc2ccc3ccc4ccc5ccc1c1c2c3c4c51 79045456 VXRUJZQPKRBJKH-UHFFFAOYSA-N 250.300 5.766 5 40 CKBB C[C@@H](c1ccccc1)[N@+]1(C)SC(=S)C2=C1CCCC2 254401265 CQBDXYYWYKHWPD-SJCJKPOMSA-N 290.477 5.012 5 40 CKBB CC(C)(C)CC(=O)c1c2ccccc2cc2ccccc12 202648125 NGRPXDVHCBYXCB-UHFFFAOYSA-N 276.379 5.612 5 40 CKBB c1ccc2c(c1)ccc1ccc3ccc4ccccc4c3c12 2558789 JKPCLJPYZMKPHM-UHFFFAOYSA-N 278.354 6.299 5 40 CKBB O=[N+]([O-])c1cccc(Cl)c1Oc1ccc2ccccc2c1 3205608 VQBTYTLCSYZOQW-UHFFFAOYSA-N 299.713 5.194 5 40 CKBB c1ccc2c(c1)ccc1c3ccc4ccccc4c3oc21 2508131 YBJNAFSCQYGLMU-UHFFFAOYSA-N 268.315 5.892 5 40 CKBB Cc1ccc2cc3c(cc(C)c4ccccc43)c3c2c1CC3 1661494 RYRMILUZWQRIKX-UHFFFAOYSA-N 282.386 5.862 5 40 CKBB Cc1c2ccncc2c(C)c2c1[nH]c1ccc(Cl)cc12 13281556 FNYVRIAEQQSFQU-UHFFFAOYSA-N 280.758 5.140 5 40 CKBB Cc1ccc(Nc2cc(C)nc3c2ccc2ccccc23)cc1 6255928 MYAIVJSLCDRCDP-UHFFFAOYSA-N 298.389 5.748 5 40 CKBB CC[C@@H](c1ccccc1)c1nc2ccccc2c2ccccc12 5499960 QQZQRWZWLJFYNY-KRWDZBQOSA-N 297.401 5.930 5 40 CKBB Cc1ccc2[nH]c3c(ccc4c5ccccc5sc43)c2c1 2191334 ZTNSHECBNMFAEV-UHFFFAOYSA-N 287.387 5.997 5 40 CKBB CC(C)Cc1c2ccccc2c(CC(C)C)c2ccccc12 3152611 ZDMQZQUQOBSYKF-UHFFFAOYSA-N 290.450 6.390 5 40 CKBB Cc1c2ccccc2c(-c2ccccc2)c2ccccc12 3123100 SHHLOTNZRHOQKT-UHFFFAOYSA-N 268.359 5.968 5 40 CKBB Cc1ccc2ccc3cc(C(C)(C)C)cc4ccc1c2c34 49984548 YMYRIGNUXGMIRL-UHFFFAOYSA-N 272.391 6.190 5 40 CKBB Cc1ccc2c(-c3ccccc3)c3ccccc3cc2c1C 1654299 LAXFRSGKKXFLGL-UHFFFAOYSA-N 282.386 6.277 5 40 CKBB C[C@@H](c1ccccc1)c1c2ccccc2cc2ccccc12 8384648 WYIIKFSEDDWAFW-INIZCTEOSA-N 282.386 6.145 5 40 CKBB Brc1ccc2oc3ccc4ccccc4c3c2c1 168334962 XUBMUSJSZQBFJK-UHFFFAOYSA-N 297.151 5.502 5 40 CKBB O=C(c1cc2ccccc2c2ccccc12)C(F)(F)Cl 575242876 LSKPSKBCQXRGRR-UHFFFAOYSA-N 290.696 5.007 5 40 CKBB O=[N+]([O-])c1ccc(Oc2ccc3ccccc3c2)c(Cl)c1 509890 BMEOWIYZVCFBIZ-UHFFFAOYSA-N 299.713 5.194 5 40 CKBB CCCCC[C@H]1C(C)=CC(C)=C(C)[C@]1(C)C[N+](C)(C)C 1664099 YHARTCMXPGTOKK-OALUTQOASA-N 278.504 5.192 5 40 CKBB c1ccc(-c2cccc3c2ccc2ccccc23)cc1 2077491 RKLROMDZXDQSDF-UHFFFAOYSA-N 254.332 5.660 5 40 CKBB C[C@H](c1ccccc1)c1c2ccccc2cc2ccccc12 8384652 WYIIKFSEDDWAFW-MRXNPFEDSA-N 282.386 6.145 5 40 CKBB FC(F)(F)c1ccc2ccc3ccc(Cl)cc3c2c1 1723903 AMGTVVHVTFOVIL-UHFFFAOYSA-N 280.676 5.665 5 40 CKBB C(=C/c1ccnc2c1ccc1ccccc12)\c1ccccc1 13223062 SLUIYQHUNVXBMP-ZHACJKMWSA-N 281.358 5.558 5 40 CKBB CC(=O)Oc1cc2c3ccccc3ccc2c2ccccc12 1599951 BAJJIGXNQPFIEO-UHFFFAOYSA-N 286.330 5.072 5 40 CKBB Cc1ccc(-c2c3ccccc3cc3ccccc23)c(C)c1 1654298 XIGIYCVJTJQZQI-UHFFFAOYSA-N 282.386 6.277 5 40 CKBB CCCc1c2ccccc2nc2c1cc1c3c(cccc32)CC1 4661610 FCVPZOAZUCJVED-UHFFFAOYSA-N 297.401 5.592 5 40 CKBB c1ccc2nc3c(cc2c1)c1c(c2ccccc23)CCCC1 4706263 SJSRGBIIIJUWHK-UHFFFAOYSA-N 283.374 5.420 5 40 CKBB C(=C/c1cc2ccccc2c2ccccc12)\c1ccccc1 3167922 FYHMUDIBZQVMGU-CCEZHUSRSA-N 280.370 6.163 5 40 CKBB O=C(Oc1ccccc1)c1c2ccccc2cc2ccccc12 4673290 HNZDCRZDJFNMPE-UHFFFAOYSA-N 298.341 5.212 5 40 CKBB CCC(CC)C(=O)c1cc2ccccc2c2ccccc12 575359123 UMQIXCJPSWOHOB-UHFFFAOYSA-N 276.379 5.612 5 40 CKBB Cc1cc(-c2ccccc2O)nc2ccc3ccccc3c12 5337029 JEEQQELNCQKWJS-UHFFFAOYSA-N 285.346 5.069 5 40 CKBB Fc1cccc2cc3ccc4cccc5ccc(c12)c3c45 1617184 HAWXDOMASFLWHU-UHFFFAOYSA-N 270.306 5.876 5 40 CKBB CCC(C)(C)C(=O)c1c2ccccc2cc2ccccc12 575357026 RKCRFIVJDDXVKM-UHFFFAOYSA-N 276.379 5.612 5 40 CKBB Cc1cc(C)c2c(ccc3ccc4ccccc4c32)c1 2077628 BCWUWQLGAUABEU-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB O=[N+]([O-])c1ccccc1CSc1cccc2ccccc12 409177904 DCUCYNJDAGOJAF-UHFFFAOYSA-N 295.363 5.040 5 40 CKBB Cc1c2ccccc2c2ccc3cccc4ccc1c2c43 2558818 YFYHJNJCAGHSFA-UHFFFAOYSA-N 266.343 6.046 5 40 CKBB Cc1ccc2[s+]cc3c4ccccc4[nH]c3c2c1 5105366 QCRBJRKDPDKKCW-UHFFFAOYSA-N 250.346 5.125 5 40 CKBB C1=Cc2cc3ccc4cccc5ccc(c2CC1)c3c45 95842459 CRWVCBYUFDAUHN-UHFFFAOYSA-N 254.332 5.543 5 40 CKBB in-vitro CCOC(OCC)c1cc2ccccc2c2ccccc12 37628594 RPALXIAEQMSSPD-UHFFFAOYSA-N 280.367 5.065 5 40 CKBB Cc1cccc2cc3ccc4cccc5ccc(c12)c3c45 2143271 COOUMHVNORGIOH-UHFFFAOYSA-N 266.343 6.046 5 40 CKBB Cc1ccc(/C=C/c2c3ccccc3cc3ccccc23)cc1 3167932 MOZNELUVCNFAPE-CCEZHUSRSA-N 294.397 6.472 5 40 CKBB Cc1ccc2oc3ccc(C)c4cc5ccccc5c(c2c1)c34 2575034 WYVHNCGXVPMYQK-UHFFFAOYSA-N 296.369 6.509 5 40 CKBB Cc1oc2c(C)c3oc(=S)c4ccccc4c3cc2c1C 11865523 BVZYFKDGRLEENU-UHFFFAOYSA-N 294.375 5.987 5 40 CKBB Fc1c(F)c2c(F)c(F)c1=CC=c1ccc(cc1)=CC=2 68568371 DBDYHIPGIYMGSL-UHFFFAOYSA-N 276.232 1.079 5 40 CKBB O=[N+]([O-])c1ccccc1CSc1ccc2ccccc2c1 409173945 PXFRFDGKLBHSIX-UHFFFAOYSA-N 295.363 5.040 5 40 CKBB CC(C)CC(=O)c1cc2ccccc2c2ccccc12 575242751 HKENAMXIDQXWEJ-UHFFFAOYSA-N 262.352 5.222 5 40 CKBB CCCc1cc2c3ccccc3ccc2c2ccccc12 2539172 PGBSMHMYMMBHFF-UHFFFAOYSA-N 270.375 6.099 5 40 CKBB CC[N+]1(CC)Cc2cc3c(ccc4ccccc43)c(C)c2C1 2294711 XOINRDAGOPGXFP-UHFFFAOYSA-N 290.430 5.172 5 40 CKBB CCCc1c2ccccc2c(CCC)c2ccccc12 3156533 WVAKWHJKGCYTRA-UHFFFAOYSA-N 262.396 5.898 5 40 CKBB Cc1c2cnccc2c(C)c2c1sc1ccccc12 13284358 DSVKDTXRCZAEMA-UHFFFAOYSA-N 263.365 5.220 5 40 CKBB CC[N+](C)(CC)CC[C@H](c1ccccc1)C1CCCCC1 1246597 IPASUAYDNZLYOE-HXUWFJFHSA-N 288.499 5.227 5 40 CKBB c1ccc(-c2cc3c4ccccc4c4ccccc4c3[nH]2)cc1 1024117 QUORKLORRBLQDK-UHFFFAOYSA-N 293.369 6.141 5 40 CKBB Cc1c2ccncc2c(C)c2c1sc1ccccc12 13218145 YGFBWKZEDJNZDB-UHFFFAOYSA-N 263.365 5.220 5 40 CKBB Cc1ccc2c(ccc3c4ccccc4ccc23)c1C 95818214 DSPSZYVTOBHKHQ-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB in-vitro CCc1c2ccccc2nc2c1cc1c3c(cccc32)CC1 4661594 ZYISUSMJKFKVPO-UHFFFAOYSA-N 283.374 5.202 5 40 CKBB c1=c-c2ccc(cc2)-c2ccccc2-c2ccc-1cc2 68568373 GIDHOPACZBBNKS-UHFFFAOYSA-N 254.332 5.563 5 40 CKBB CC(C)(C)c1ccc2cc3cc(C(C)(C)C)ccc3cc2c1 57600782 ZNMPPGWFJMSOPK-UHFFFAOYSA-N 290.450 6.588 5 40 CKBB c1ccc2c(c1)c1cccc3sc4cccc2c4c31 1576156 GFFHWBASMBTYKN-UHFFFAOYSA-N 258.345 5.799 5 40 CKBB C[C@H](CC(=O)O)c1ccc2ccc3cccc4ccc1c2c34 2048579 WROXDOWQLYDCHB-GFCCVEGCSA-N 288.346 5.162 5 40 CKBB O=[N+]([O-])c1cccc(CSc2ccc3ccccc3c2)c1 3382534 VATKGSTUDDIEGM-UHFFFAOYSA-N 295.363 5.040 5 40 CKBB Cc1ccc2c(ccc3ccc4cc(C)ccc4c32)c1 2077573 GKHYMSUWGWYYGT-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB CCCC[N+](C)(CC(C)C)C1CCCCCCC1 1707473 JXXCGQKEQRGCOG-UHFFFAOYSA-N 254.482 5.002 5 40 CKBB O=[N+]([O-])c1ccccc1N(c1ccccc1)c1ccccc1 22064921 AEPMPJYRISCFKK-UHFFFAOYSA-N 290.322 5.065 5 40 CKBB in-vitro Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43 2558837 SPUUWWRWIAEPDB-UHFFFAOYSA-N 268.315 5.443 5 40 CKBB biogenic,in-vitro Cc1cc2c(ccc3c4ccccc4ccc32)c2ccccc12 1599989 BPYUWRZFGNLIRP-UHFFFAOYSA-N 292.381 6.608 5 40 CKBB c1ccc2c(c1)cnc1cc3c(cc12)ncc1ccccc13 13194591 YALRYGNKIHORNR-UHFFFAOYSA-N 280.330 5.089 5 40 CKBB Cc1cccc2c1ccc1c3cccc(C)c3ccc21 148152865 QTECNMZWNMFGIX-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB in-vitro C[C@@H](c1ccccc1)[N@@+]1(C)SC(=S)C2=C1CCCC2 254401273 CQBDXYYWYKHWPD-YVEFUNNKSA-N 290.477 5.012 5 40 CKBB O=[N+]([O-])c1cc2ccccc2cc1-c1cccc2ccccc12 169800189 JPCYHTZMZJZGMN-UHFFFAOYSA-N 299.329 5.568 5 40 CKBB Cc1c2cc(Cl)ccc2cc2c1ccc1ccccc12 1599942 KSPYBKJPLXLJIX-UHFFFAOYSA-N 276.766 6.108 5 40 CKBB c1ccc2c(c1)[nH]c1cc3c(cc12)oc1ccccc13 88284381 LSEVIETZOYUGCB-UHFFFAOYSA-N 257.292 5.221 5 40 CKBB in-vitro CC1=C=C=C=C=C(C)C=CC=C2C=CC=CC(=CC=C1)C2 367614499 GUEZHIWHTOQNTO-UHFFFAOYSA-N 270.375 5.438 5 40 CKBB COc1ccc2ccc3c4ccccc4ccc3c2c1 2539143 QLTFEQMGTUDFQJ-UHFFFAOYSA-N 258.320 5.155 5 40 CKBB in-vitro C=Cc1ccc2c3cccc4cccc(c5cccc1c52)c43 2159765 OOFOXBHEAXKOKT-UHFFFAOYSA-N 278.354 6.380 5 40 CKBB O=C(Cc1ccccc1)c1c2ccccc2cc2ccccc12 219067099 LAOMPZDDVFVBBY-UHFFFAOYSA-N 296.369 5.418 5 40 CKBB Cc1ccc2c(Cl)c3cc(C)ccc3c(Cl)c2c1 2525889 MSPFHAUJGCSBSJ-UHFFFAOYSA-N 275.178 5.917 5 40 CKBB in-vitro Cc1cc(/C=C/c2ccccc2)nc2c1ccc1ccccc12 4455782 LIHAPAWPVRRMMC-ACCUITESSA-N 295.385 5.867 5 40 CKBB COc1cccc2ccc3c4ccccc4ccc3c12 2539175 BLCMPZSCVBKWEY-UHFFFAOYSA-N 258.320 5.155 5 40 CKBB Clc1ccc2c(c1)nc(Cl)c1cc(Cl)ccc12 1721136 UJQGPWINWXPXCU-UHFFFAOYSA-N 282.557 5.348 5 40 CKBB Cc1ccc2cc3c(ccc4ccc(C)cc43)cc2c1 90397140 VZJUFRYWSUPNBV-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB in-vitro CC(=O)c1ccc2c3cccc4cccc(c5cccc1c52)c43 98213336 RLLJMTMGJZKXIV-UHFFFAOYSA-N 294.353 5.940 5 40 CKBB CCCCc1ccc2nc3cc4ccccc4cc3nc2c1 17380251 RNTHLHQOVQGIRV-UHFFFAOYSA-N 286.378 5.279 5 40 CKBB CC(=O)Nc1ccc2c(c1)sc1sc3ccccc3c12 49648 NZYSLUQCAZYCMM-UHFFFAOYSA-N 297.404 5.228 5 40 CKBB c1ccc(-c2cc3ccccc3c3ccccc23)cc1 2077597 JGGISUSKZFMBOJ-UHFFFAOYSA-N 254.332 5.660 5 40 CKBB Cc1ccc(Oc2c3ccccc3cc3ccccc23)cc1 5746172 IBWMMUIZSLJGQO-UHFFFAOYSA-N 284.358 6.094 5 40 CKBB COc1cccc2c(C)c3ccc4ccccc4c3cc12 1022034 ITXYFDASERNLMA-UHFFFAOYSA-N 272.347 5.463 5 40 CKBB O=C(c1c2ccccc2cc2ccccc12)C1CCCCC1 83230252 LDOQRAAAFPDGBM-UHFFFAOYSA-N 288.390 5.756 5 40 CKBB FC(F)(F)c1ccc2ccc3cccc4ccc1c2c34 77011762 YRRQUIYPXGNJKG-UHFFFAOYSA-N 270.253 5.603 5 40 CKBB Nc1cccc2c1cc1ccc3cccc4ccc2c1c34 22048071 CYLGRLTVDYSTRG-UHFFFAOYSA-N 267.331 5.319 5 40 CKBB in-vitro c1ccc(Oc2c3ccccc3nc3ccccc23)cc1 3953394 MFCLDPQGJMEEBE-UHFFFAOYSA-N 271.319 5.180 5 40 CKBB Clc1cccc(-c2nc3ccccc3c3ccccc23)c1 1606065 VXXVTVOIMBATNE-UHFFFAOYSA-N 289.765 5.708 5 40 CKBB CC[C@H](c1ccccc1)c1nc2ccccc2c2ccccc12 13283841 QQZQRWZWLJFYNY-QGZVFWFLSA-N 297.401 5.930 5 40 CKBB CC1=CCCc2c1cc1ccc3cccc4ccc2c1c34 1599974 YIXWJCYFBRJSQB-UHFFFAOYSA-N 268.359 5.934 5 40 CKBB O=[N+]([O-])c1ccc(CSc2ccc3ccccc3c2)cc1 3382530 QPAFBUAHQITWOC-UHFFFAOYSA-N 295.363 5.040 5 40 CKBB Cc1ccc(/C=C\c2c3ccccc3cc3ccccc23)cc1 97994604 MOZNELUVCNFAPE-PFONDFGASA-N 294.397 6.472 5 40 CKBB Cc1ccccc1-c1c2ccccc2cc2ccccc12 1654280 ITOBHRDVHUUPKQ-UHFFFAOYSA-N 268.359 5.968 5 40 CKBB CCCCC[C@H]1C(C)=CC(C)=C(C)[C@@]1(C)C[N+](C)(C)C 1664101 YHARTCMXPGTOKK-RBUKOAKNSA-N 278.504 5.192 5 40 CKBB C[C@H](c1ccccc1)[N@+]1(C)SC(=S)C2=C1CCCC2 254401260 CQBDXYYWYKHWPD-PXAZEXFGSA-N 290.477 5.012 5 40 CKBB O=[N+]([O-])c1cccc2c3ccccc3c3ccccc3c12 6117983 HCZVRRQDPKTLAK-UHFFFAOYSA-N 273.291 5.054 5 40 CKBB CCc1c2ccccc2cc2c1ccc1ccccc12 3157052 HBFJJKFTOQAJHO-UHFFFAOYSA-N 256.348 5.709 5 40 CKBB c1ccc2c(c1)ccc1c3cccc4cccc(oc21)c43 1445238 DRYQYXMAHDNFSU-UHFFFAOYSA-N 268.315 5.892 5 40 CKBB c1ccc(-c2ccc3cc4ccccc4cc3c2)cc1 68563076 GPOMKCKAJSZACG-UHFFFAOYSA-N 254.332 5.660 5 40 CKBB O=c1cc(-c2ccccc2)sc2c1ccc1ccccc12 353168 FIPDWTYFDMUSNT-UHFFFAOYSA-N 288.371 5.082 5 40 CKBB c1ccc2c(c1)sc1c2sc2c3ccccc3sc21 34530634 PDGITMHDEWXSAM-UHFFFAOYSA-N 296.441 6.484 5 40 CKBB c1ccc2c(c1)ccc1c2ccc2c1cc1ccccn12 1598323 VOVBPVNLPLLBPK-UHFFFAOYSA-N 267.331 5.399 5 40 CKBB CCc1cccc2cc3c(ccc4ccccc43)cc12 1676937 BQKRLUQCYVLAAO-UHFFFAOYSA-N 256.348 5.709 5 40 CKBB C[C@H](c1ccccc1)[N+]1(C)SC(=S)C2=C1CCCC2 5532978 CQBDXYYWYKHWPD-MTATWXBHSA-N 290.477 5.012 5 40 CKBB Cc1cccc2c1ccc1cc(C(C)C)c(O)cc12 1671689 FEBSHTMSQYTXLI-UHFFFAOYSA-N 250.341 5.130 5 40 CKBB COc1ccc2ccc3c4ccccc4cc4ccc1c2c43 5734051 YVMDKKLTTOBGIC-UHFFFAOYSA-N 282.342 5.746 5 40 CKBB in-vitro O=[N+]([O-])c1ccccc1Oc1ccc2ccccc2c1Cl 3014183 AKJSUOMULKBWRU-UHFFFAOYSA-N 299.713 5.194 5 40 CKBB Cc1ccc2nc3ccccc3c(-c3ccccc3)c2c1 4661575 UUCGWTURZPHFEE-UHFFFAOYSA-N 269.347 5.363 5 40 CKBB CN(C)c1ccc(-c2c3ccccc3nc3ccccc23)cc1 6375145 WNLBSXDSYUMNDJ-UHFFFAOYSA-N 298.389 5.121 5 40 CKBB biogenic c1ccc2cc3c(ccc4cc5ccccc5cc43)cc2c1 2558787 JQQSUOJIMKJQHS-UHFFFAOYSA-N 278.354 6.299 5 40 CKBB in-vitro c1ccc(-c2cccc3ccc4ccccc4c23)cc1 1673913 LNKYQOVOBUHJOK-UHFFFAOYSA-N 254.332 5.660 5 40 CKBB CC1=C(c2cc3ccccc3c3ccccc23)CCCC1 1661411 FQELDELIFBKUDR-UHFFFAOYSA-N 272.391 6.341 5 40 CKBB FC(F)(F)c1cc(Cl)c2ccc3ccccc3c2n1 1717145 OBVVLJFCSBGQNR-UHFFFAOYSA-N 281.664 5.060 5 40 CKBB c1ccc2c([C@H]3CO3)c3ccc4ccccc4c3cc2c1 2000864 CKLWGOVDWZSDQU-LJQANCHMSA-N 270.331 5.218 5 40 CKBB O=[N+]([O-])c1cccc(CSc2cccc3ccccc23)c1 409182524 MFOPOJKGZASIOC-UHFFFAOYSA-N 295.363 5.040 5 40 CKBB c1ccc2cc3c(ccc4c5ccccc5[nH]c34)cc2c1 100496974 IYSAFXJSPPUIFI-UHFFFAOYSA-N 267.331 5.628 5 40 CKBB Cc1ccc2ccc3c(ccc4ccc5ccccc5c43)c2c1 2077558 CEQGDANLDYIYOO-UHFFFAOYSA-N 292.381 6.608 5 40 CKBB O=c1c2cc3ccccc3cc2oc2cc3ccccc3cc12 5698999 RGHYKWNUBSZRRX-UHFFFAOYSA-N 296.325 5.253 5 40 CKBB c1ccc2c(-c3ccncc3)c3ccccc3cc2c1 13284231 YBUFEUDZXKMCFS-UHFFFAOYSA-N 255.320 5.055 5 40 CKBB Cc1ccc2nc3ccccc3c(Cc3ccccc3)c2c1 4661621 HEQFMYDVXIAXPR-UHFFFAOYSA-N 283.374 5.287 5 40 CKBB c1ccc(-c2c3ccccc3cc3ccccc23)nc1 13284229 UBKWHEBWBWGKAT-UHFFFAOYSA-N 255.320 5.055 5 40 CKBB O=[N+]([O-])c1ccc2c(c1)/C(=C\c1ccccc1)c1ccccc1-2 1724447 XRBNIPUYAMAOGV-UNOMPAQXSA-N 299.329 5.164 5 40 CKBB Cc1nccc2c(C)c3sc4ccccc4c3cc12 13284369 ZCVWAHUQQFAANM-UHFFFAOYSA-N 263.365 5.220 5 40 CKBB O=C(c1ccccc1)c1cccc2c1ccc1ccccc12 1600246 KYFGEYPMYUNWFP-UHFFFAOYSA-N 282.342 5.224 5 40 CKBB CCc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 1661477 NZZUNDKOLHKMCK-UHFFFAOYSA-N 282.386 5.807 5 40 CKBB Cc1c(C)c(C)c2c(C)c3c(C)ccc(C)c3cc2c1C 3132416 PBLPSBRZWUMAQD-UHFFFAOYSA-N 276.423 6.152 5 40 CKBB C=Cc1c2ccccc2cc2c1ccc1ccccc12 1729919 FHFFMIRPPOIEOA-UHFFFAOYSA-N 254.332 5.789 5 40 CKBB Cc1cc2cc(C)c3cccc(C)c3c2c2c(C)cccc12 1601997 SFSOPTQMZWTFFB-UHFFFAOYSA-N 284.402 6.380 5 40 CKBB Cc1ccc2ccc3cccc(-c4ccccc4)c3c2c1 8383882 BIHWXPHRXRWGBV-UHFFFAOYSA-N 268.359 5.968 5 40 CKBB O=[N+]([O-])c1ccc2cccc3c4cccc5cccc(c1c23)c54 6095012 SVHPZPRMIMYOEG-UHFFFAOYSA-N 297.313 5.645 5 40 CKBB C[C@@H](CC(=O)O)c1ccc2ccc3cccc4ccc1c2c34 1661376 WROXDOWQLYDCHB-LBPRGKRZSA-N 288.346 5.162 5 40 CKBB CCOCc1c2ccccc2c(COCC)c2ccccc12 22636377 AYYIPISXANCVFM-UHFFFAOYSA-N 294.394 5.066 5 40 CKBB c1ccc2c(c1)ccc1c3ccc4ccccc4c3[nH]c21 1868948 IUILSTHMSGDSHQ-UHFFFAOYSA-N 267.331 5.628 5 40 CKBB CCCCC(=O)c1c2ccccc2cc2ccccc12 575242902 WCMYTJVTNLKEKH-UHFFFAOYSA-N 262.352 5.366 5 40 CKBB Clc1ccc2c(c1)sc1sc3ccccc3c12 3159891 ILUDBLDPBKVQJM-UHFFFAOYSA-N 274.797 5.923 5 40 CKBB Cc1ccc2cc3ccccc3c(-c3ccccc3)c2c1 1654282 GUYRYHSWSVYVDD-UHFFFAOYSA-N 268.359 5.968 5 40 CKBB CC(C)CCc1ccc2ccc3cccc4ccc1c2c34 1661412 IMTBRMSMYDDKRF-UHFFFAOYSA-N 272.391 6.173 5 40 CKBB Clc1nc2cc3c(cc2n2cccc12)oc1ccccc13 5464148 FBDJYOMTQAPPQV-UHFFFAOYSA-N 292.725 5.040 5 40 CKBB Clc1c2ccccc2nc2c1cc1c3c(cccc32)CC1 4671099 FIBLDMZOUXKFQN-UHFFFAOYSA-N 289.765 5.293 5 40 CKBB CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 1661365 COIWAOXGROSMQJ-UHFFFAOYSA-N 258.320 5.177 5 40 CKBB CCC(CC)C(=O)c1c2ccccc2cc2ccccc12 575357086 XWZNMNKGUVJISM-UHFFFAOYSA-N 276.379 5.612 5 40 CKBB Clc1nc2ccccc2c2cc3ccccc3cc12 393034 LXDJWXPERRCZRQ-UHFFFAOYSA-N 263.727 5.195 5 40 CKBB Cc1ccc2ccc3c(C)c4ccccc4cc3c2c1 140677449 CWQBKKYXTKBXJV-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB in-vitro Cc1cc2c(ccc3ccc4ccccc4c32)c2ccccc12 8383990 RHXRTYKWIQZIMV-UHFFFAOYSA-N 292.381 6.608 5 40 CKBB c1ccc2c(c1)[nH]c1c2ccc2c3ccccc3sc21 39127482 CILATXQQOGDBRQ-UHFFFAOYSA-N 273.360 5.689 5 40 CKBB c1ccc(CCc2cccc3c2ccc2ccccc23)cc1 1598877 MHEYRKYDUOIPEZ-UHFFFAOYSA-N 282.386 5.778 5 40 CKBB Brc1cc2ccc3cccc4ccc(c1)c2c34 104832186 FQVOKXARZCJTIT-UHFFFAOYSA-N 281.152 5.347 5 40 CKBB CCC[C@H](C)C(=O)c1cc2ccccc2c2ccccc12 575358799 DOACUPZYNSBNCU-AWEZNQCLSA-N 276.379 5.612 5 40 CKBB FC(F)(F)c1ccc2oc3ccccc3c(=S)c2c1 22116084 WVAFMOLMDRHJCY-UHFFFAOYSA-N 280.270 5.334 5 40 CKBB c1cc2ccc3oc4cccc5ccc6oc(c1)c2c3c6c54 4705952 AMDQVKPUZIXQFC-UHFFFAOYSA-N 282.298 6.076 5 40 CKBB CC(C)(C)C(=O)c1c2ccccc2cc2ccccc12 196874169 QHKSNRVZCMKJNS-UHFFFAOYSA-N 262.352 5.222 5 40 CKBB O=C(c1c2ccccc2cc2ccccc12)C(F)(F)Cl 575242923 YOGQUUSBNBHWIA-UHFFFAOYSA-N 290.696 5.007 5 40 CKBB O=C(c1cc2ccccc2c2ccccc12)C1CCCC1 575359107 SVPXZBUFBXJTCU-UHFFFAOYSA-N 274.363 5.366 5 40 CKBB Cc1c2ccccc2c(CO)c2cc(F)c3ccccc3c12 1617180 UEJIJNSRRLYVGR-UHFFFAOYSA-N 290.337 5.086 5 40 CKBB c1ccc2cc3c(cc2c1)oc1cc2ccccc2cc13 5046105 BOCFGAMKSYQRCI-UHFFFAOYSA-N 268.315 5.892 5 40 CKBB c1ccc2c(c1)[nH]c1cc3oc4ccccc4c3cc12 169406673 ISBQNNXMWRWLNW-UHFFFAOYSA-N 257.292 5.221 5 40 CKBB O=[N+]([O-])c1ccc2c(c1)sc1sc3ccccc3c12 49657 PFWDASDRBPLCJY-UHFFFAOYSA-N 285.349 5.177 5 40 CKBB Cc1c2cccc3ccc4cc5cccc6ccc1c(c65)c4c32 2558819 OEKGRQIOXGBWRE-UHFFFAOYSA-N 290.365 6.637 5 40 CKBB Cc1coc2c(C)c3oc(=S)c4ccccc4c3cc12 13655235 HXWKSPWEYUIQNK-UHFFFAOYSA-N 280.348 5.679 5 40 CKBB c1ccc2c(c1)ccc1cc3c(cc12)sc1ccccc13 33950858 GDBRLJQTLSLZLH-UHFFFAOYSA-N 284.383 6.361 5 40 CKBB C1=CC=C2C=C3C(=CC(=C1)C2)C1=CC2=CC=CC=C(C=C31)C2 68568462 CYQPTYUFOJUFSN-UHFFFAOYSA-N 280.370 5.358 5 40 CKBB O=c1cc(/C=C/c2ccccc2)c2c(ccc3ccccc32)o1 408730016 DEVWRKAMHVGNNM-ZHACJKMWSA-N 298.341 5.117 5 40 CKBB CC[C@H](C)C(=O)c1c2ccccc2cc2ccccc12 575356927 MQUZAKMRDQMMBI-ZDUSSCGKSA-N 262.352 5.222 5 40 CKBB Oc1cccc2c1cc1ccc3cccc4ccc2c1c34 4655180 CNQAYISXCZTDQX-UHFFFAOYSA-N 268.315 5.443 5 40 CKBB biogenic,in-vitro Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45 4655178 OBBBXCAFTKLFGZ-UHFFFAOYSA-N 268.315 5.443 5 40 CKBB biogenic,in-vitro O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc2ccccc2c1 3014184 DMTYVIRCSVCHGV-UHFFFAOYSA-N 299.713 5.194 5 40 CKBB CC(=O)Nc1cc2c3ccccc3ccc2c2ccccc12 1701552 DAGREVIJRSHSFZ-UHFFFAOYSA-N 285.346 5.105 5 40 CKBB CCC(C)(C)C(=O)c1cc2ccccc2c2ccccc12 575358876 IZIQYBGKONGAEH-UHFFFAOYSA-N 276.379 5.612 5 40 CKBB CC(C)CC(=O)c1c2ccccc2cc2ccccc12 575242794 MTDDYWUAWVZZOM-UHFFFAOYSA-N 262.352 5.222 5 40 CKBB Cc1nc2cccc3ccc4c5ccccc5cc1c4c32 1564808 UXYMNEAYBFLHEL-UHFFFAOYSA-N 267.331 5.441 5 40 CKBB O=C(c1cc2ccccc2c2ccccc12)C1CCCCC1 206405155 HUXDHDUUAZOARJ-UHFFFAOYSA-N 288.390 5.756 5 40 CKBB Cc1ccc2c(c1)c1ccc(C)cc1c1ccc(C)cc21 2077568 WWPSQKOIRNLWPD-UHFFFAOYSA-N 270.375 6.071 5 40 CKBB O=[N+]([O-])c1cccc(N(c2ccccc2)c2ccccc2)c1 1686664 RPOZPZAEUYGBDA-UHFFFAOYSA-N 290.322 5.065 5 40 CKBB c1ccc2c(c1)ccc1c2oc2ccc3ccccc3c21 4474217 MNXYJVWXMUBENA-UHFFFAOYSA-N 268.315 5.892 5 40 CKBB CCCCC[C@@H]1C(C)=CC(C)=C(C)[C@@]1(C)C[N+](C)(C)C 1664102 YHARTCMXPGTOKK-RTBURBONSA-N 278.504 5.192 5 40 CKBB c1ccc(-c2cc3ccncc3c3ccccc23)cc1 1743157 OLRQIZGPPSBJKS-UHFFFAOYSA-N 255.320 5.055 5 40 CKBB c1cc2ccc3ccc4c5c(c6c(c1CCC6)c2c35)CCC4 95842691 HCIGQLPDFLTZMS-UHFFFAOYSA-N 282.386 5.561 5 40 CKBB Cc1ccc2[nH]c3c(ccc4c(-c5ccccc5)n[nH]c43)c2c1 3905310 ODPZWNJBOAZTHF-UHFFFAOYSA-N 297.361 5.173 5 40 CKBB c1coc(-c2c3c(nc4ccc5ccccc5c24)CCCC3)c1 4126545 NEQDYGCEHLDTDF-UHFFFAOYSA-N 299.373 5.527 5 40 CKBB CN(C)c1cc2c3ccccc3ccc2c2ccccc12 1703907 KITBWZDVSYUSPF-UHFFFAOYSA-N 271.363 5.212 5 40 CKBB Cc1cc(Nc2ccccc2)c2ccc3ccccc3c2n1 6792543 MRBADEVIVHRDIW-UHFFFAOYSA-N 284.362 5.440 5 40 CKBB C1=Cc2c3ccccc3cc3c2c1cc1ccccc13 77272312 YPMKRLARTMANBR-UHFFFAOYSA-N 252.316 5.630 5 40 CKBB in-vitro CC(C)c1cc2cc3ccccc3cc2cc(C(C)C)c1=O 3847112 KUACSGPRMORSSY-UHFFFAOYSA-N 290.406 5.600 5 40 CKBB biogenic CCCCCCc1cc2ccccc2c2ccccc12 3156535 YSFSQIAXZCVLMC-UHFFFAOYSA-N 262.396 6.116 5 40 CKBB Brc1cccc2c1[nH]c1c3ccccc3ccc21 514250908 KXIKFTBHZOSRLQ-UHFFFAOYSA-N 296.167 5.237 5 40 CKBB Cc1c2ccccc2c(C(=O)C(F)(F)F)c2ccccc12 2172963 IWOHLONCULKNJO-UHFFFAOYSA-N 288.268 5.046 5 40 CKBB CCCc1cc2cc3ccccc3cc2cc(CCC)c1=O 3847110 MJJZASBDEBTYDZ-UHFFFAOYSA-N 290.406 5.258 5 40 CKBB biogenic FC(F)c1ccc2ccc3cccc4ccc1c2c34 77011774 IYMSRSKFOPLGAV-UHFFFAOYSA-N 252.263 5.522 5 40 CKBB c1ccc2c(c1)cc1c3c2ccc2cccc(c23)CC1 95842461 WMXZGBBYGZWMCZ-UHFFFAOYSA-N 254.332 5.245 5 40 CKBB Cc1cc(C)cc(-c2cccc3ccc4ccccc4c23)c1 2077495 BXDJQMGONYNDBO-UHFFFAOYSA-N 282.386 6.277 5 40 CKBB C1=C(c2cc3ccccc3c3ccccc23)CCCC1 3156580 SIVLWUIWZGPXAK-UHFFFAOYSA-N 258.364 5.950 5 40 CKBB O=c1c2c(ccc3ccccc32)oc2ccc3ccccc3c12 5081160 NFSKKAOQGIRVSH-UHFFFAOYSA-N 296.325 5.253 5 40 CKBB C[C@H](c1ccccc1)[N@@+]1(C)SC(=S)C2=C1CCCC2 254401269 CQBDXYYWYKHWPD-SJKOYZFVSA-N 290.477 5.012 5 40 CKBB O[C@@H](c1cccs1)c1c2ccccc2cc2ccccc12 54631 ZAJHMXABQLSODO-IBGZPJMESA-N 290.387 5.136 5 40 CKBB Cc1ccc2c(-c3ccccc3)c3ccccc3[s+]c2c1 5734733 PIWLGOMTLOABHQ-UHFFFAOYSA-N 287.407 6.311 5 40 CKBB c1ccc2c(c1)cc1ccc3cccc4ncc2c1c34 1564811 NLBIGNMWLDESFD-UHFFFAOYSA-N 253.304 5.132 5 40 CKBB CCN(CC)c1cc(=S)c2c(ccc3ccccc32)o1 1572560 BRIBCOPZTXYLRY-UHFFFAOYSA-N 283.396 5.162 5 40 CKBB Cc1cccc(C)c1-c1c2ccccc2[n+](C)c2ccccc12 44069431 ALHSOZAEBFNWED-UHFFFAOYSA-N 298.409 5.101 5 40 CKBB in-vitro Nc1ccc(-c2c3ccccc3cc3ccccc23)cc1 144768594 QVDVSVBAEXQOSX-UHFFFAOYSA-N 269.347 5.242 5 40 CKBB c1ccc2c(c1)ccc1c3ccccc3c3ccccc3c21 2558786 JZOIZKBKSZMVRV-UHFFFAOYSA-N 278.354 6.299 5 40 CKBB biogenic,in-vitro Cc1ccc2c(ccc3c4cccc(C)c4ccc23)c1 504718612 GKWJQUJZSZEJMO-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB in-vitro CCc1cc2c3ccccc3ccc2c2ccccc12 2146628 ZJSYTTGSPQNXKT-UHFFFAOYSA-N 256.348 5.709 5 40 CKBB in-vitro Oc1cc(-c2ccccc2)[o+]c2c1ccc1ccccc12 488737 VFMMPHCGEFXGIP-UHFFFAOYSA-O 273.311 5.240 5 40 CKBB O=[N+]([O-])c1c2ccccc2cc2c1ccc1ccccc12 5935219 KOPVBVBUIYTJBG-UHFFFAOYSA-N 273.291 5.054 5 40 CKBB in-vitro CCC[C@@H](C)C(=O)c1cc2ccccc2c2ccccc12 575358800 DOACUPZYNSBNCU-CQSZACIVSA-N 276.379 5.612 5 40 CKBB O=c1oc2ccc3ccccc3c2c2c1ccc1ccccc12 1635210 LHDQKDQOVRSZPG-UHFFFAOYSA-N 296.325 5.253 5 40 CKBB O=c1cc(/C=C/c2ccccc2)c2ccc3ccccc3c2o1 408732185 PBEALMSCDBOCLO-ZHACJKMWSA-N 298.341 5.117 5 40 CKBB Cc1cccc2c1ccc1c(C)c3ccccc3cc12 1760737 KNCQXRZODUTASC-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB c1ccc2c(c1)ccc1nnc3ccc4ccccc4c3c12 32270820 HZBPYQZEQSIEFT-UHFFFAOYSA-N 280.330 5.089 5 40 CKBB c1cc2cc3c(cc2s1)sc1cc2sccc2cc13 82048343 HNDGEYCCZGRMTN-UHFFFAOYSA-N 296.441 6.484 5 40 CKBB Cc1c2ccccc2c(C)c2c1cc(F)c1ccccc12 1632914 AXKHSIBLEVOWME-UHFFFAOYSA-N 274.338 5.902 5 40 CKBB Fc1cccc2c1cc1ccc3cccc4ccc2c1c34 1617182 QLWASAJNCFHPGV-UHFFFAOYSA-N 270.306 5.876 5 40 CKBB COc1c2ccccc2c(OC)c2cc(C(C)(C)C)ccc12 1509507 OILWEQNBDUGJQS-UHFFFAOYSA-N 294.394 5.308 5 40 CKBB Cc1ccc2ccc3cc4c5c(cccc5c3c2c1)CC4 2077510 AQXUVGKLQYFGJC-UHFFFAOYSA-N 268.359 5.553 5 40 CKBB CCc1c2ccccc2c(Br)c2ccccc12 3160236 YGCMLCULQUEJGI-UHFFFAOYSA-N 285.184 5.318 5 40 CKBB CCCCc1nccc2c(C)c3[nH]c4ccccc4c3cc12 1726593 GKXZOFHGTABNIB-UHFFFAOYSA-N 288.394 5.520 5 40 CKBB c1ccc2c([C@@H]3CO3)c3ccc4ccccc4c3cc2c1 1729918 CKLWGOVDWZSDQU-IBGZPJMESA-N 270.331 5.218 5 40 CKBB Cc1cccc(Nc2nc3ccccc3c3ccccc23)c1 983901 GBGUGOPIEDPVPO-UHFFFAOYSA-N 284.362 5.440 5 40 CKBB COc1c2cccc(Cl)c2cc2c(Cl)cccc12 1712277 LXVXIRBJRHGRCC-UHFFFAOYSA-N 277.150 5.308 5 40 CKBB c1ccc2c(c1)ncc1cc3c(cc12)[nH]c1ccccc13 1710766 CVDCYLKHJRBXKY-UHFFFAOYSA-N 268.319 5.023 5 40 CKBB C[N+](C)(C[Si](C)(C)C)C1CCCCCCCCCCC1 195793158 NKLRDTMLEHECBR-UHFFFAOYSA-N 298.611 5.614 5 40 CKBB CCCc1c(Br)c2ccccc2c2ccccc12 3161159 RZQWFNPIOVAIPW-UHFFFAOYSA-N 299.211 5.708 5 40 CKBB CCC(=O)c1ccc2cc(Cl)c3ccccc3c2c1 1676781 FZTNGLJUZJGABY-UHFFFAOYSA-N 268.743 5.239 5 40 CKBB c1ccc2c(-c3c[nH]c4ccccc34)c3ccccc3nc2c1 4133877 GDVZXLBQMLKZDB-UHFFFAOYSA-N 294.357 5.536 5 40 CKBB CC(C)CC[N+](CCC(C)C)(CCC(C)C)CCC(C)C 1871188 VPYHKSUKMGPRIN-UHFFFAOYSA-N 298.579 5.988 5 40 CKBB c1ccc2c(c1)cc1ncc3cccc4ccc2c1c43 1564809 PEBQIFMWCGMHEB-UHFFFAOYSA-N 253.304 5.132 5 40 CKBB CN(C)c1ccc(-c2c3ccccc3cc3ccccc23)cc1 1601844 CPADYVIHWPZXEE-UHFFFAOYSA-N 297.401 5.726 5 40 CKBB Nc1ccc2c(c1)sc1c3ccc(Cl)cc3sc21 49655 XPAOVBRUCSFGTG-UHFFFAOYSA-N 289.812 5.505 5 40 CKBB CCc1cccc2c1ccc1c3ccccc3ccc21 77292282 TWOSGOLFNJPHJX-UHFFFAOYSA-N 256.348 5.709 5 40 CKBB in-vitro c1coc(-c2c3c(nc4ccc5ccccc5c24)CCC3)c1 969975 OZIIKSUMXXIPDN-UHFFFAOYSA-N 285.346 5.137 5 40 CKBB O=[N+]([O-])c1ccc(Oc2cccc3ccccc23)c(Cl)c1 4181877 ICUAYKKPVLQPRD-UHFFFAOYSA-N 299.713 5.194 5 40 CKBB c1ccc(-c2n[nH]c3c4ccccc4c4ccccc4c23)cc1 4973026 RQWZBPABAHRIKO-UHFFFAOYSA-N 294.357 5.536 5 40 CKBB CC(C)(C)C(=O)c1cc2ccccc2c2ccccc12 575243097 QEJGDPJPVCTDTO-UHFFFAOYSA-N 262.352 5.222 5 40 CKBB CC[N+](C)(CC)CCCC(c1ccccc1)c1ccccc1 6542361 OANGFDVARIUMEC-UHFFFAOYSA-N 296.478 5.085 5 40 CKBB Cc1cc2c3cccc(C)c3ccc2c2ccccc12 90377053 AZEOIWPUGZKNOI-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB in-vitro COc1ccc2c(ccc3cc4ccccc4cc32)c1 6018901 FDVWSUSGAVPIMR-UHFFFAOYSA-N 258.320 5.155 5 40 CKBB in-vitro c1ccc2c(c1)ccc1cc3c(cc12)C[N+]1(CCCCC1)C3 4610677 NVRVCQXZYYLAAR-UHFFFAOYSA-N 288.414 5.007 5 40 CKBB c1cc2ccc3cc4ncccc4c4ccc(c1)c2c34 1593777 VYJCOVWIXYZRQK-UHFFFAOYSA-N 253.304 5.132 5 40 CKBB Oc1ccc2ccc3c(Br)ccc4ccc1c2c43 44137718 XFLCKLCWZVOBOX-UHFFFAOYSA-N 297.151 5.052 5 40 CKBB in-vitro Clc1ccc2nc3ccccc3c(-c3ccccc3)c2c1 4661609 UTSSPZZFRJKFAA-UHFFFAOYSA-N 289.765 5.708 5 40 CKBB O=Cc1ccc2c3cccc4cccc(c5cccc1c52)c43 3190119 IQZOCQOQNWTNOW-UHFFFAOYSA-N 280.326 5.550 5 40 CKBB in-vitro c1cncc(-c2c3ccccc3cc3ccccc23)c1 13284230 XVELJKVGYZEBLI-UHFFFAOYSA-N 255.320 5.055 5 40 CKBB O=C(c1c2ccccc2cc2ccccc12)C1CCCC1 575357076 VVOBXIXEYAEZOG-UHFFFAOYSA-N 274.363 5.366 5 40 CKBB Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1 1654281 AXLPJYRRVDIBKO-UHFFFAOYSA-N 268.359 5.968 5 40 CKBB C=C(c1ccccc1)c1cc2ccccc2c2ccccc12 2077571 YPOCYBUHLLSFGX-UHFFFAOYSA-N 280.370 6.055 5 40 CKBB O=[N+]([O-])c1cc2ccc3ccccc3c2c2ccccc12 2558827 RBHYZHMSZFPHDS-UHFFFAOYSA-N 273.291 5.054 5 40 CKBB Cc1[s+]c2ccccc2c2[nH]c3ccccc3c12 5105368 KHOSPDQQKWNQMH-UHFFFAOYSA-N 250.346 5.125 5 40 CKBB c1ccc2c(-c3ccsc3)c3ccccc3cc2c1 1654265 YSDIVYCNDQKWPF-UHFFFAOYSA-N 260.361 5.722 5 40 CKBB Cc1ccccc1-c1cc(C)c2c(ccc3ccccc32)n1 1506426 FGVOZELYYHUCQS-UHFFFAOYSA-N 283.374 5.672 5 40 CKBB O=C(Cc1ccccc1)c1cc2ccccc2c2ccccc12 231523354 AORPFVMCYGKGTD-UHFFFAOYSA-N 296.369 5.418 5 40 CKBB CCCCCC(=O)c1c2ccccc2cc2ccccc12 5645628 YSCAZHOIXCTCIH-UHFFFAOYSA-N 276.379 5.756 5 40 CKBB c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2 2558823 KVFJBIQWENJTDM-UHFFFAOYSA-N 254.332 5.245 5 40 CKBB CC[N+](C)(CC)CC[C@@H](c1ccccc1)C1CCCCC1 1246596 IPASUAYDNZLYOE-FQEVSTJZSA-N 288.499 5.227 5 40 CKBB CC(=O)c1c2ccccc2nc2c1c(C)c(C)c1ccccc12 5181370 ZHJMMQGGEKCODV-UHFFFAOYSA-N 299.373 5.361 5 40 CKBB Clc1cccc2c(Cl)c3c(Cl)cccc3cc12 3132904 MTHJGGIUUGKSPD-UHFFFAOYSA-N 281.569 5.953 5 40 CKBB Cc1ccc2cc3c(ccc4cc(C)ccc43)cc2c1 95852069 DBPDWIZRMPUWRH-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB c1csc(-c2c3ccccc3cc3ccccc23)c1 1654264 XUFDQKPCBBPVEW-UHFFFAOYSA-N 260.361 5.722 5 40 CKBB CC[C@@H](C)C(=O)c1cc2ccccc2c2ccccc12 575358826 FSWSYLROJUJMHT-CYBMUJFWSA-N 262.352 5.222 5 40 CKBB Cc1cc2ccc3cc4ccccc4cc3c2cc1C 164286409 WXLZYSRLOMZSHG-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB in-vitro Cc1ccc(C)c2c1ccc1cc3ccccc3cc12 196125261 LPDNDPFQDIHWEN-UHFFFAOYSA-N 256.348 5.763 5 40 CKBB O=[N+]([O-])c1cc(Cl)ccc1Oc1cccc2ccccc12 3065549 BLDNKFHNEODQHU-UHFFFAOYSA-N 299.713 5.194 5 40 CKBB Cc1ccc(-c2ccc3c(ccc4ccccc43)n2)cc1 16311143 RCXSRSMXUNCVLP-UHFFFAOYSA-N 269.347 5.363 5 40 CKBB CCCCC[C@@H]1C(C)=CC(C)=C(C)[C@]1(C)C[N+](C)(C)C 1664100 YHARTCMXPGTOKK-MOPGFXCFSA-N 278.504 5.192 5 40 CKBB C(=C\c1c2ccccc2cc2ccccc12)\c1ccccc1 64033297 HCSGQHDONHRJCM-PFONDFGASA-N 280.370 6.163 5 40 CKBB CCCC[N+]1(CCCC)Cc2cc3ccccc3cc2C1 1902930 YHEVKPWXYXQURS-UHFFFAOYSA-N 282.451 5.270 5 40 CKBB Cc1cccc2cc3c4ccccc4c4ccccc4c3c[n+]12 1019605 JFLKBOZSRKTXMG-UHFFFAOYSA-N 294.377 5.193 5 40 CKBB O=C1c2ccccc2-c2cccc3c2c1cc1ccccc13 4114128 ZPXGUKYFVUIRMG-UHFFFAOYSA-N 280.326 5.204 5 40 CKBB O=[N+]([O-])c1ccc(CSc2cccc3ccccc23)cc1 409175924 DWZJPNPDNJBJOU-UHFFFAOYSA-N 295.363 5.040 5 40 CKBB CCn1c2ccccc2c2cc3cccc(C)c3cc21 2539107 QMQBZYPNTIWQGW-UHFFFAOYSA-N 259.352 5.276 5 40 CKBB COc1ccc2sc3c(Cl)nc4ccccc4c3c2c1 4656155 JGSONTZMVIAAHG-UHFFFAOYSA-N 299.782 5.265 5 40 CKBB c1ccc2cc3nc4cc5ccccc5cc4nc3cc2c1 17013796 DVFTXJRRXYVZMY-UHFFFAOYSA-N 280.330 5.089 5 40 CKBB FC(F)(F)c1ccc2c(c1)[nH]c1c3ccccc3ccc21 252494398 NULNTMKGXUCZDQ-UHFFFAOYSA-N 285.268 5.493 5 40 CKBB CCc1ccc(-c2cc(C)c3c(ccc4ccccc43)n2)cc1 1512747 MRDARLFMISBTTJ-UHFFFAOYSA-N 297.401 5.926 5 40 CKBB COc1cccc2c1ccc1c3ccccc3ccc21 2539142 OKHFCKMTRJUMGP-UHFFFAOYSA-N 258.320 5.155 5 40 CKBB Cc1nc2cccc3ccc4cc5ccccc5c1c4c32 1564812 RJZHEKSZDBXFBS-UHFFFAOYSA-N 267.331 5.441 5 40 CKBB O=[N+]([O-])c1ccc2c3cccc4cccc(c5cccc1c52)c43 2558829 QZJXXFWGAGHMGG-UHFFFAOYSA-N 297.313 5.645 5 40 CKBB in-vitro C[C@@H](c1ccccc1)[N+]1(C)SC(=S)C2=C1CCCC2 5515708 CQBDXYYWYKHWPD-WHUIICBVSA-N 290.477 5.012 5 40 CKBB Cc1cccc(-c2c3ccccc3cc3ccccc23)c1 1654279 JBNMQPMQGLINQM-UHFFFAOYSA-N 268.359 5.968 5 40 CKBB