smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1C 12412011 LYALSRVVBNTLTN-ATVHPVEESA-N 323.417 4.455 10 50 DICA Oc1ccc(Br)cc1CNc1ccc(Cl)cc1 1107072 TVVDYVJXKKDEPK-UHFFFAOYSA-N 312.594 4.420 10 50 DICA Cc1cc(-n2c(C)cc(C=O)c2C)cc(C)c1Br 37795 DHUVUDSNMJATFE-UHFFFAOYSA-N 306.203 4.286 10 50 DICA Cc1cc(C=O)c(C)n1-c1ccc(Br)c(Cl)c1 453510 XRLVSKBHUKQATG-UHFFFAOYSA-N 312.594 4.323 10 50 DICA CCOC(=O)[C@H](SC(=S)c1ccccc1)c1ccccc1 95100111 SQKNCNYHCGWDEX-OAHLLOKOSA-N 316.447 4.400 10 50 DICA CC(C)c1ccc(/C=C2/SC(=S)N(C(C)C)C2=O)cc1 1189071 JYOQALYIHPNBNP-NTEUORMPSA-N 305.468 4.420 10 50 DICA C[C@@H]1CCCN(C2=NC(=O)/C(=C\c3ccccc3Cl)S2)C1 4754885 KLMPCECSMQECAK-ZECSTPGPSA-N 320.845 4.042 10 50 DICA Fc1ccc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1 4623294 HEGUNDUMBHJEJA-UHFFFAOYSA-N 305.312 4.333 10 50 DICA Cc1cccc(CN(Cc2ccccc2)Cc2nccs2)c1O 55053597 JGPPQODRJHGNNB-UHFFFAOYSA-N 324.449 4.360 10 50 DICA O=Cc1cc(/N=N/c2cccc(Br)c2)ccc1O 4989977 PSFCGPQEMMJIIE-FOCLMDBBSA-N 305.131 4.383 10 50 DICA COc1ccccc1/N=N/c1cc2c(C)cc(=O)oc2cc1O 5534405 ITLPVTALLQIBCW-VHEBQXMUSA-N 310.309 4.231 10 50 DICA COc1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@H]21 13389119 YERKLJHNVJXSHB-PJIJBLCYSA-N 322.364 4.430 10 50 DICA CN1/C(=C\c2cc[n+](C)c3ccccc23)Sc2ccccc21 1081175 XRXJDLHDDHBJOJ-UHFFFAOYSA-N 305.426 4.205 10 50 DICA in-vitro CCN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S 1206895 VXQCGFYXORIKSM-TWGQIWQCSA-N 318.250 4.215 10 50 DICA Cc1cccc([C@H]2C(=O)c3ccc(C(F)(F)F)cc3C2=O)c1 101359847 PXDXCMCKYHXIPH-AWEZNQCLSA-N 304.267 4.177 10 50 DICA Cc1ccc(/C=C2/SC(Nc3ccc(F)cc3)=NC2=O)cc1 189151 LYLMAYNWKANAOV-XNTDXEJSSA-N 312.369 4.217 10 50 DICA CCC(=O)N[C@H](c1cccs1)c1ccc2ccccc2c1O 236476 LQPIYVZPQAGNKI-KRWDZBQOSA-N 311.406 4.223 10 50 DICA CCCOc1cncc(NCc2cc(C(C)C)ccc2O)c1 1652846705 IOCKEKJTAZUREZ-UHFFFAOYSA-N 300.402 4.312 10 50 DICA C[C@H](Nc1nc2ccccc2n1C)c1cc(Cl)ccc1O 111439 HAUIOALYYGJBOI-JTQLQIEISA-N 301.777 4.105 10 50 DICA C[C@@H]1C[C@H](NCCc2ccc3[nH]ccc3c2)c2c(O)ccc(F)c21 799729984 XFQTUBBTMRPNJF-PXAZEXFGSA-N 324.399 4.393 10 50 DICA O=C(O)c1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc1 4298454 MLMWCBTXCKPKTH-VBQJREDUSA-N 309.340 4.350 10 50 DICA O=C1N=C(Nc2cccc(O)c2)S/C1=C\C=C\c1ccccc1 5593848 STHFXPJHTQVVER-MAHQCVNESA-N 322.389 4.031 10 50 DICA Cc1nc([C@@H](C)N(C)Cc2cc(Cl)ccc2O)c(C)s1 65409831 RXGITICTQBRYCA-SECBINFHSA-N 310.850 4.312 10 50 DICA CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccccc1Cl 101184463 YYKCUFRKHHBXON-MJWGMMHASA-N 312.760 4.215 10 50 DICA Cc1ccc(C)c(C2=C/C(=C\c3ccc4c(c3)OCO4)C(=O)O2)c1 4951584 WYAAEJCSTJYESB-OVCLIPMQSA-N 320.344 4.013 10 50 DICA Cc1cc(C=O)c(C)n1-c1ccc(OCc2ccccc2)cc1 453562 UPLINWUHRORHJR-UHFFFAOYSA-N 305.377 4.486 10 50 DICA CCCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 2829642 SBYJCVSJYZVJIZ-KSMSJBKCSA-N 303.452 4.244 10 50 DICA Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@H](C)CC2=O 6897637 VPHXPJWNBNQFPN-VIFPVBQESA-N 318.760 4.112 10 50 DICA Cc1ccc(-c2ccccc2)n1-c1ccc(N2CCOCC2)cc1 453820 VYVAGARMEDOEGF-UHFFFAOYSA-N 318.420 4.289 10 50 DICA Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2 111478528 MCNJIEZWPGNTHD-LBTNJELSSA-N 321.380 4.433 10 50 DICA C[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)C1 462460 ICMAMHHHGBJVTF-HOXUKUGESA-N 320.845 4.042 10 50 DICA COc1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21 4697689 HQFYDZBANYJBNB-RLFYNMQTSA-N 322.364 4.430 10 50 DICA C[C@@H]1CCCCN1Cc1c(O)ccc2c1oc(=O)c1ccccc12 13533758 LOPBISYCZQUJMP-CYBMUJFWSA-N 323.392 4.026 10 50 DICA Oc1ccc2ccccc2c1[C@H]1NN=C(c2ccccc2)S1 3151175 QIHMPEZAXBQNBF-SFHVURJKSA-N 306.390 4.242 10 50 DICA O=C(O)c1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@H]32)cc1 13389527 MLMWCBTXCKPKTH-CPUCHLNUSA-N 309.340 4.350 10 50 DICA Oc1ccccc1Cn1c(-c2ccccc2O)nc2ccccc21 95788057 AGSGFBQWNNZFBC-UHFFFAOYSA-N 316.360 4.163 10 50 DICA CC(C)C(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc12 11565499 CIIRQRPAVKXIJB-HXUWFJFHSA-N 319.404 4.407 10 50 DICA O=C1/C(=C\c2ccco2)SC(=S)N1c1cccc(Cl)c1 4508944 HMTAPGHPGGNAGX-XYOKQWHBSA-N 321.810 4.339 10 50 DICA C[C@@H](Sc1nccs1)C(=O)N1CCC[C@H]1c1cccs1 133245584 OLHPAVGIUNZANZ-MNOVXSKESA-N 324.496 4.049 10 50 DICA CN(C)c1ccc2c(c1)CC/C2=C/c1sc2ccccc2[n+]1C 685944237 FSFKRZHHQGKNFA-UHFFFAOYSA-N 321.469 4.279 10 50 DICA Nc1ccc(Oc2ccc3ncc(Br)cc3c2)cc1 289436 CNTAJXWIZPZEGR-UHFFFAOYSA-N 315.170 4.372 10 50 DICA Cc1ccc(C)n1-c1ccc(NCc2ccco2)c([N+](=O)[O-])c1 4087569 QDPHPGCXSUQOFQ-UHFFFAOYSA-N 311.341 4.207 10 50 DICA Cc1nn(-c2ccccc2)c(O)c1/N=N/c1ccc([N+](=O)[O-])cc1 100663355 WZNRFWWKLMDDBG-ISLYRVAYSA-N 323.312 4.210 10 50 DICA Cc1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1C 1022569 BDXNCYXMFLUTDH-ZROIWOOFSA-N 315.419 4.302 10 50 DICA CCN(CC)c1ccc(CNc2nc3ccccc3n2C)cc1 617284 AKKNYEOKCLGBDG-UHFFFAOYSA-N 308.429 4.032 10 50 DICA COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2 4132364 PBFILKVCIGDQFW-MDZRGWNJSA-N 323.367 4.439 10 50 DICA Fc1cccc(F)c1-c1nc(-c2ccc(-n3cccc3)cc2)no1 1422041 SVOZZNNYSFYMSG-UHFFFAOYSA-N 323.302 4.473 10 50 DICA C[C@H]1C[C@H](NCCc2ccc3[nH]ccc3c2)c2c(O)ccc(F)c21 799729985 XFQTUBBTMRPNJF-SJCJKPOMSA-N 324.399 4.393 10 50 DICA C[C@H]1CCCN(C2=NC(=O)/C(=C\c3ccccc3Cl)S2)C1 4754886 KLMPCECSMQECAK-LUHPIMIVSA-N 320.845 4.042 10 50 DICA O=C(O)c1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@H]32)cc1 13389296 QZGKQUSGJHPTPW-RKVPGOIHSA-N 309.340 4.350 10 50 DICA O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCCCC3)o2)c1 283789 CLCPACHJGAOCFL-UHFFFAOYSA-N 316.382 4.016 10 50 DICA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1)N2 12379725 CWHDDTLXIGOBHV-MBOZVWFJSA-N 304.393 4.472 10 50 DICA O=C1N=C(Nc2ccc(F)cc2)S/C1=C/c1ccc(F)cc1 1853167 YTJOBEVUYRFKIQ-NTEUORMPSA-N 316.332 4.047 10 50 DICA CCN(CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 123389 FFIWPKDKGYYXEH-UHFFFAOYSA-N 323.392 4.007 10 50 DICA aggregator,biogenic C[C@H](Sc1nccs1)C(=O)N1CCC[C@@H]1c1cccs1 133245180 OLHPAVGIUNZANZ-WDEREUQCSA-N 324.496 4.049 10 50 DICA CC[C@H](C)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 1165112 UKKGAEIWCWIXLN-WXIMGFOXSA-N 303.452 4.243 10 50 DICA Oc1ccc2ccccc2c1[C@@H]1NN=C(c2ccccc2)S1 3151174 QIHMPEZAXBQNBF-GOSISDBHSA-N 306.390 4.242 10 50 DICA COc1ccc(N/N=N/c2ccccc2Cl)c([N+](=O)[O-])c1 4951196 VVIARDJBZTUWLQ-UHFFFAOYSA-N 306.709 4.368 10 50 DICA Cc1nc2sccn2c1-c1csc(NCc2ccco2)n1 4993385 QIAAFPUTBZMCGT-UHFFFAOYSA-N 316.411 4.033 10 50 DICA CCC1=N[C@H](c2cc(Cl)cc(Cl)c2O)N(O)C1(C)C 23115397 ZDHKEHHSRYNCGO-LBPRGKRZSA-N 303.189 4.032 10 50 DICA CC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21 34118523 BHMAAIAPZUZRTC-RVBZMBCESA-N 308.765 4.064 10 50 DICA CCCOc1ccccc1/C=C1\SC(=S)N(C(C)C)C1=O 16213000 PJKHMUBWGANWDU-UVTDQMKNSA-N 321.467 4.085 10 50 DICA COc1ccc(N2CO[C@@H]3c4cccc5cccc(c45)[C@H]32)cc1 248116908 BYQXURRZEZYMMJ-WOJBJXKFSA-N 303.361 4.439 10 50 DICA CCN(CC)c1ccc(CNc2ccc3c(c2)ncn3C)cc1 423339 QSBGKVSUQPMRSX-UHFFFAOYSA-N 308.429 4.032 10 50 DICA CCOC(=O)c1sc2nc(-c3ccc(C)cc3)ccc2c1N 1472209 DHIUIYBLQZBPOE-UHFFFAOYSA-N 312.394 4.031 10 50 DICA CC[C@@H](NCc1cc(C)no1)c1ccc(Cl)c(Cl)c1O 186175780 JHIDNDMRJWKVRJ-GFCCVEGCSA-N 315.200 4.236 10 50 DICA CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1 101516561 PDUSGAKEVBOUMA-AMGRQBIBSA-N 312.760 4.215 10 50 DICA C[C@H](NC(=O)C1CCCC1)c1ccc(N2CCCCC2)cc1 72117876 UTOULDQRKLWURY-HNNXBMFYSA-N 300.446 4.044 10 50 DICA CC(C)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 2666975 XZGSHEWRSWRNCF-NHZNEZGNSA-N 303.452 4.100 10 50 DICA CCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)SC1=S 1181934 YJBQAZBUZAJRDR-RAXLEYEMSA-N 305.468 4.205 10 50 DICA COc1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@@H]21 4140394 YERKLJHNVJXSHB-CKFHNAJUSA-N 322.364 4.430 10 50 DICA O=C(O)c1cccc2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@@H]21 13450197 HNGWMZYTSLWJBN-QFSBIZTOSA-N 309.340 4.350 10 50 DICA CCc1ccc(C2=C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1 313709 BFNMYTSPHBBCNU-AQTBWJFISA-N 319.404 4.296 10 50 DICA Oc1ccc(-c2cccnc2)cc1CNCc1ccc(Cl)cc1 12243900 OZKYWQSBECCCDH-UHFFFAOYSA-N 324.811 4.397 10 50 DICA CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1 277273 HABUIDXNHNAISV-UHFFFAOYSA-N 310.416 4.181 10 50 DICA Cc1nc(C)c(-c2csc(Nc3ccc(N)cc3)n2)s1 3998696 CGGSMMZRQWQUJE-UHFFFAOYSA-N 302.428 4.209 10 50 DICA O=[N+]([O-])c1cccc(N/N=N/c2ccc(Br)cc2)c1 4951240 SGMYTZKMUNUULG-UHFFFAOYSA-N 321.134 4.468 10 50 DICA CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21 4750617 YWCGKTACGSLWSG-UHFFFAOYSA-N 309.458 4.445 10 50 DICA O=C(O)c1cccc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21 3684113 DQMLXAJMYIWCKH-JKIFEVAISA-N 309.340 4.350 10 50 DICA CCC(=O)N[C@@H](c1ccc(C)cc1)c1c(O)ccc2ccccc12 446470 ATMABQGDBVSPLY-NRFANRHFSA-N 319.404 4.469 10 50 DICA COc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@H]21 4132687 BRPJGZYEWKTGOB-LXIYXOSZSA-N 322.364 4.430 10 50 DICA Cc1ccccc1/C=C1/SC(Nc2ccc(F)cc2)=NC1=O 114174 JHBVZLBBVANHSY-XNTDXEJSSA-N 312.369 4.217 10 50 DICA Cn1c(NCc2cc(Cl)cc(Cl)c2O)nc2ccccc21 454917 ODCMQLMMQWPSIZ-UHFFFAOYSA-N 322.195 4.198 10 50 DICA Cc1ccc(O)c(C2=NN[C@H](c3ccc(Cl)cc3Cl)C2)c1 462747 OBLJHVNXMXSEGN-AWEZNQCLSA-N 321.207 4.446 10 50 DICA Cc1cc(C)c([C@H](C)NCCCc2nc3ccccc3[nH]2)c(O)c1 815565903 DHFUVTLQCPLYIK-HNNXBMFYSA-N 323.440 4.169 10 50 DICA Cc1ccc(F)cc1NCc1cc(Br)ccc1O 732353 NHCAOLXIXWMDTM-UHFFFAOYSA-N 310.166 4.214 10 50 DICA Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccc(Br)c1 205387 HBUNMLNSMHJBPW-VOTSOKGWSA-N 321.174 4.104 10 50 DICA CCCCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S 4955214 SXNSXXMBFHGHDC-FMIVXFBMSA-N 311.859 4.341 10 50 DICA Cc1ccc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)o1 15011099 GJGZCFAWZURKNE-UVTDQMKNSA-N 321.467 4.370 10 50 DICA COc1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21 4140392 YERKLJHNVJXSHB-IQUTYRLHSA-N 322.364 4.430 10 50 DICA O=C(O)c1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc1 2578389 MLMWCBTXCKPKTH-ZQIUZPCESA-N 309.340 4.350 10 50 DICA O=C(O)CCc1ccc(-c2cccs2)n1-c1ccccc1F 99259 LEIGSTOISQRRGV-UHFFFAOYSA-N 315.369 4.362 10 50 DICA CC1CCN(c2ccc([C@@H](C)NC(=O)C(C)(C)C)cc2)CC1 72117671 KCIFJNIFDDVRCU-OAHLLOKOSA-N 302.462 4.146 10 50 DICA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 4854873 CWHDDTLXIGOBHV-UWVAXJGDSA-N 304.393 4.472 10 50 DICA O=C1c2ccccc2-c2onc3c(N4CCCCCC4)ccc1c23 16663486 COMYCHOJHDNEBS-UHFFFAOYSA-N 318.376 4.420 10 50 DICA Cc1ccc(C2=C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1C 312936 ZUGPSCIUEDALPN-PDGQHHTCSA-N 319.404 4.351 10 50 DICA COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 28676 SJKNLGFGOFDDJI-UHFFFAOYSA-N 304.349 4.163 10 50 DICA COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 5073693 DCEMBRSAZKUHSJ-MDZRGWNJSA-N 322.364 4.430 10 50 DICA CCN(CC)c1ccc(CNCCc2ccccc2F)cc1 2181902 JUUPROSNCWGZHL-UHFFFAOYSA-N 300.421 4.004 10 50 DICA CCC1=N[C@@H](c2cc(Cl)cc(Cl)c2O)N(O)C1(C)C 23115395 ZDHKEHHSRYNCGO-GFCCVEGCSA-N 303.189 4.032 10 50 DICA CC(=O)N[C@H](c1ccc(C)cc1)c1c(O)ccc2ccccc12 245367 GIMPCZSTOHFERA-HXUWFJFHSA-N 305.377 4.079 10 50 DICA Fc1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1 1422053 ZAHIPSLOSZBARB-UHFFFAOYSA-N 319.339 4.257 10 50 DICA COc1ccc2ccccc2c1C1C(=O)c2ccccc2C1=O 100808279 XCSKQSIJWDUPPR-UHFFFAOYSA-N 302.329 4.011 10 50 DICA Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc(Cl)cc1 3119725 SKDAFYQRLRQOGP-UHFFFAOYSA-N 301.695 4.493 10 50 DICA CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(C)C)[C@@H]1CC=C[C@H]21 3998673 XGGJKNBTMWAYSB-WOSRLPQWSA-N 302.374 4.103 10 50 DICA Nc1ccc(CCc2ncc(C(F)(F)F)cc2Cl)cc1 1397746 SUDJDSORPYSFGP-UHFFFAOYSA-N 300.711 4.121 10 50 DICA CC(C)c1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1 15015227 JYOQALYIHPNBNP-ZROIWOOFSA-N 305.468 4.420 10 50 DICA CC1CCN(c2ccc([C@H](C)NC(=O)C(C)(C)C)cc2)CC1 72117672 KCIFJNIFDDVRCU-HNNXBMFYSA-N 302.462 4.146 10 50 DICA CCC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12 48247 NWFAMJZEMZOAKW-FQEVSTJZSA-N 305.377 4.161 10 50 DICA CC(C)(C(=O)Nc1ccc(N)cc1)c1cccc(C(F)(F)F)c1 170676181 YXVLEHBXIGSSIO-UHFFFAOYSA-N 322.330 4.204 10 50 DICA Oc1ccc(-c2cncnc2)cc1CNC1CCCCCCC1 14991747 KOLCRUBXDGEQGI-UHFFFAOYSA-N 311.429 4.052 10 50 DICA Oc1ccc(-c2csc(Nc3ccc(F)cc3F)n2)cc1O 2512068 GFUKFZXSGYDXIF-UHFFFAOYSA-N 320.320 4.243 10 50 DICA aggregator Oc1ccc(CC[C@@H]2CCCCN2Cc2ccccc2O)cc1 55228583 XHUBUHKMTCJZBU-SFHVURJKSA-N 311.425 4.085 10 50 DICA CCCC(=O)N[C@H](c1ccco1)c1c(O)ccc2ccccc12 446490 ZURNWPBNMSUQPF-LJQANCHMSA-N 309.365 4.144 10 50 DICA CSc1ccc(CN(C)Cc2ccc(N(C)C)cc2)s1 225513259 STCVELPNGMOHTM-UHFFFAOYSA-N 306.500 4.168 10 50 DICA O=C1OC(c2ccc(Br)cc2)=C/C1=C/c1ccco1 432523 NAOXVMIFBYWZIM-FLIBITNWSA-N 317.138 4.023 10 50 DICA CCc1ccc(N2N=C(C)/C(=C/c3ccc(C)s3)C2=O)cc1 356539 NXXXRIMFFNVPRD-BOPFTXTBSA-N 310.422 4.425 10 50 DICA Cc1ccc(C2=C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)cc1 446578 GRDDWHZTIBONIT-ATVHPVEESA-N 305.377 4.042 10 50 DICA COc1cccc(C2Nc3cccc4cccc(c34)N2)c1OC 28674 ZXCPEWASUSUSGE-UHFFFAOYSA-N 306.365 4.393 10 50 DICA CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(C)C)[C@@H]1CC=C[C@@H]21 13615536 XGGJKNBTMWAYSB-XJKCOSOUSA-N 302.374 4.103 10 50 DICA COc1ccc(CCN[C@H](C)c2c(C)cc(C)cc2O)cc1F 252509819 YWEZVAAKYMZJGE-CQSZACIVSA-N 317.404 4.050 10 50 DICA CCCN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S 1165747 TWKZBYTULJZSQD-XFFZJAGNSA-N 315.822 4.090 10 50 DICA Oc1ccc(Cl)cc1C1=NN[C@@H](c2ccc(Cl)cc2)C1 13121748 DPDIWXKPTXOXMN-CYBMUJFWSA-N 307.180 4.138 10 50 DICA aggregator,biogenic Cc1ccc(N2C(=O)/C(=C\c3cccs3)SC2=S)cc1 4820487 WEURWEAOKJAORJ-UKTHLTGXSA-N 317.460 4.462 10 50 DICA C[C@H]1CCCN(c2ccc([C@H](C)NC(=O)C(C)(C)C)cc2)C1 107041391 YFDNELKKEXUIQW-GJZGRUSLSA-N 302.462 4.146 10 50 DICA CCOC(=O)[C@@H](SC(=S)c1ccccc1)c1ccccc1 95100112 SQKNCNYHCGWDEX-HNNXBMFYSA-N 316.447 4.400 10 50 DICA O=C1OC(c2ccc(F)cc2)=C/C1=C\c1cccc(Cl)c1 465278 JYXKYGDCSHEVJZ-MDWZMJQESA-N 300.716 4.460 10 50 DICA O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)cccc21 3880318 BWQIGAJDKXZJTG-UHFFFAOYSA-N 305.377 4.207 10 50 DICA Cc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1 453210 IFMHHOZFCZIWIQ-UHFFFAOYSA-N 302.428 4.209 10 50 DICA O=C(O)c1cccc2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@H]21 2883630 HNGWMZYTSLWJBN-JKDFXYPNSA-N 309.340 4.350 10 50 DICA COc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)c(C)c1 15723679 YYIPEAKROOBVJQ-GZTJUZNOSA-N 306.361 4.293 10 50 DICA Cc1ccc(C2=C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)c(C)c1 4917644 FKSJNCQJBUXWAS-XNTDXEJSSA-N 321.332 4.193 10 50 DICA CCCCCCN/C(C)=C1/N=C(c2ccc(Cl)cc2)OC1=O 6294196 MSWNSAQKNBDADP-NTCAYCPXSA-N 320.820 4.045 10 50 DICA COc1ccc(N(Cc2ccccc2)Cc2cccc(N)c2)cc1 1875268850 MCCLZRVBVICAAV-UHFFFAOYSA-N 318.420 4.484 10 50 DICA CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccco1 100540769 DIYYOKZXUBRDOO-XYOKQWHBSA-N 321.163 4.393 10 50 DICA CCN(CC)c1ccc(CNc2cc(Cl)nc(C)n2)cc1F 170623353 YYISFWWBODLLSB-UHFFFAOYSA-N 322.815 4.036 10 50 DICA CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21 4272045 DUIOFNIINCIKNR-UHFFFAOYSA-N 303.429 4.384 10 50 DICA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@H]1CC=CCC1)N2 5091583 HATFVDDDLWQBBG-FORWCCJISA-N 308.425 4.455 10 50 DICA CN(C)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 3684251 KZGQXPROEBGVJG-UHFFFAOYSA-N 308.469 4.207 10 50 DICA COc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21 196519 OSICTFVGWMISBJ-HDMKZQKVSA-N 322.364 4.430 10 50 DICA Oc1cc2ccccc2c(-c2c(O)c(O)cc3ccccc23)c1O 1765622 OOSHJGKXQBJASF-UHFFFAOYSA-N 318.328 4.482 10 50 DICA CCC(=O)N[C@@H](c1cccs1)c1ccc2ccccc2c1O 236478 LQPIYVZPQAGNKI-QGZVFWFLSA-N 311.406 4.223 10 50 DICA CCCCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 33387815 SBYJCVSJYZVJIZ-APBFJCRLSA-N 303.452 4.244 10 50 DICA COC(=O)c1cccc2c1N[C@H](c1cccc(F)c1)[C@H]1CC=C[C@@H]21 226886164 AXPWJTYFBXKYOP-RVKKMQEKSA-N 323.367 4.439 10 50 DICA COc1ccccc1-n1c(CCC(=O)O)ccc1-c1ccccc1 95943 HPWLREPNWJIKFD-UHFFFAOYSA-N 321.376 4.170 10 50 DICA CCOc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O 228767 VPSWFBIJAAALET-UHFFFAOYSA-N 306.365 4.480 10 50 DICA COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@H]21 4132266 WQNGPYKUGFGUOM-RLFYNMQTSA-N 322.364 4.430 10 50 DICA Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=NN1 20390548 NIUGSOFGISBGCP-CQSZACIVSA-N 307.180 4.138 10 50 DICA CC(=O)Nc1cc(F)c(/N=N/c2ccc([N+](=O)[O-])cc2)c(F)c1 17354026 ICGRNBQHIVMSMS-VHEBQXMUSA-N 320.255 4.247 10 50 DICA C[C@@H](Cc1ccccc1)N/C=C1/C=C(c2ccccc2)OC1=S 100750656 QEJLSAFSXFFHJS-LSVCFVEQSA-N 321.445 4.490 10 50 DICA O=C1/C(=C\c2cccs2)SC(=S)N1c1cccc(F)c1 4658781 QABJVNAQHYPQLR-XYOKQWHBSA-N 321.423 4.293 10 50 DICA Cc1cc2c(n1-c1ccc(Cl)c([N+](=O)[O-])c1)C[C@@H](C)CC2=O 2512788 VPHXPJWNBNQFPN-SECBINFHSA-N 318.760 4.112 10 50 DICA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1cccc(Cl)c1 100040766 YBTMJDLMKIJCCC-LFIBNONCSA-N 311.772 4.059 10 50 DICA O=C1c2ccccc2C(=O)C1(Cc1ccccc1)c1ccccc1 1681307 BJJLFJCYGGTXSG-UHFFFAOYSA-N 312.368 4.246 10 50 DICA O=C1N=C(Nc2ccc(F)cc2)S/C1=C/c1ccccc1F 442304 ADIDOYMQZQIEDK-NTEUORMPSA-N 316.332 4.047 10 50 DICA CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C\Nc1ccccc1 12410901 GCAXRXVOYJISBF-LGMDPLHJSA-N 323.371 4.324 10 50 DICA COc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1C 17167154 FQJAEIYYXHYVSP-GZTJUZNOSA-N 306.361 4.293 10 50 DICA CCc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1 190412 PELOBQYHAYEFKV-UHFFFAOYSA-N 316.455 4.463 10 50 DICA Cc1cc(C)c([C@@H](C)NCCCc2nc3ccccc3[nH]2)c(O)c1 815565904 DHFUVTLQCPLYIK-OAHLLOKOSA-N 323.440 4.169 10 50 DICA COc1cccc(CNc2ccc(Br)cc2C)c1O 409526 HAOOCEJUOJNIKM-UHFFFAOYSA-N 322.202 4.084 10 50 DICA Cc1ccc(C2=C/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C(=O)O2)cc1 4738999 KKZKMUWGATWHGW-CXUHLZMHSA-N 321.332 4.193 10 50 DICA COc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 1461955 OSICTFVGWMISBJ-RVKKMQEKSA-N 322.364 4.430 10 50 DICA O=C1/C(=C\[C@H]2CC=CCC2)SC(=S)N1C1CCCCC1 4820484 MQNBIOYBSHKTFZ-SEVUAYLXSA-N 307.484 4.420 10 50 DICA CC1=C(C(=O)OCCc2ccccc2)Sc2ccccc2N1 110017 YQZFWNDSEARPOZ-UHFFFAOYSA-N 311.406 4.222 10 50 DICA CC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@H]21 19787343 BHMAAIAPZUZRTC-RWEMILLDSA-N 308.765 4.064 10 50 DICA O=C(O)c1cccc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@H]21 4499130 HNGWMZYTSLWJBN-PRXAMGSTSA-N 309.340 4.350 10 50 DICA Cc1ccc(N2C(=O)/C(=C\c3ccc(C)o3)SC2=S)cc1 4754783 HOJWKSLEZLEKLH-NTEUORMPSA-N 315.419 4.302 10 50 DICA CC/C=C/Cc1c(C)cc2c(c1OC)C(=O)c1ccccc1C2=O 5231328 MLROWDIPTKIPFI-AATRIKPKSA-N 320.388 4.288 10 50 DICA CCOc1cccc(C2Nc3cccc4cccc(c34)N2)c1O 4116662 VEOLHYZAPAIWJH-UHFFFAOYSA-N 306.365 4.480 10 50 DICA CCOc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1 13477545 MTEMDBANNKNPMC-VBKFSLOCSA-N 309.390 4.146 10 50 DICA C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)C(C)(C)C)cc2)C1 72116036 YFDNELKKEXUIQW-LSDHHAIUSA-N 302.462 4.146 10 50 DICA CC[C@@H](NCc1cccc(-c2cnn(C)c2)c1)c1ccccc1O 156974333 GUMCDPJIJBUDOA-LJQANCHMSA-N 321.424 4.034 10 50 DICA Cc1cc(C2(Cl)C(=O)c3ccccc3C2=O)c(C)c(C)c1C 22780539 QFVSATFGKJKTCC-UHFFFAOYSA-N 312.796 4.434 10 50 DICA O=C1c2ccccc2-c2onc3c(N4CCCCC4)ccc1c23 431600 SBWSOVRUFHRMHC-UHFFFAOYSA-N 304.349 4.030 10 50 DICA Cc1ccsc1/C=C1\SC(=S)N(Cc2ccco2)C1=O 2678231 FKFCAMDFHDVPOZ-GHXNOFRVSA-N 321.448 4.051 10 50 DICA COc1ccc(N2CCN(Cc3ccc(C(C)C)cc3)CC2)cc1 3684258 VPAFGHWLDCOBMA-UHFFFAOYSA-N 324.468 4.141 10 50 DICA O=C(O)[C@@H]1Nc2c(Cl)cc(Cl)c(Cl)c2[C@@H]2C=CC[C@@H]12 4827818 QPPYVZSFUYPJIJ-WHHMAUIRSA-N 318.587 4.185 10 50 DICA O=C(O)[C@@H]1Nc2c(Cl)cc(Cl)c(Cl)c2[C@@H]2C=CC[C@H]12 4745456 QPPYVZSFUYPJIJ-LJNABYEQSA-N 318.587 4.185 10 50 DICA COc1cc([N+](=O)[O-])ccc1/N=N/c1ccc(N(C)C)cc1 4774535 VNNVVRUTTJCFKZ-WUKNDPDISA-N 300.318 4.085 10 50 DICA Cc1ccc(-c2ccnc(N[C@H](C)c3ccccc3O)n2)c(C)n1 71404104 MTOHJLFTVSMDGD-CQSZACIVSA-N 320.396 4.034 10 50 DICA O=C(Nc1cccc(N2CCCC2)c1)c1cccc(Cl)c1 1124531 HHOXGNBMSIDRTQ-UHFFFAOYSA-N 300.789 4.193 10 50 DICA Nc1ccc(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 205334491 UHNZDGHDIKSVEL-UHFFFAOYSA-N 314.392 4.424 10 50 DICA CCOc1ccc(N2Cc3ccc(Br)cc3C2)cc1 22023068 GVADRUJDVZAQPC-UHFFFAOYSA-N 318.214 4.368 10 50 DICA CCCC(=O)C[C@@H](c1ccccc1)C1C(=O)c2ccccc2C1=O 100296806 FBHCOKUHTZKSOK-SFHVURJKSA-N 320.388 4.225 10 50 DICA CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(C)C)[C@H]1CC=C[C@@H]21 13615533 XGGJKNBTMWAYSB-DVOMOZLQSA-N 302.374 4.103 10 50 DICA Oc1ccc(CC[C@H]2CCCCN2Cc2ccccc2O)cc1 55228579 XHUBUHKMTCJZBU-GOSISDBHSA-N 311.425 4.085 10 50 DICA C[C@@H](NC(=O)N1CCC2(CCCCCC2)C1)c1ccccc1O 534634798 NMWKEARJDCURCJ-OAHLLOKOSA-N 316.445 4.209 10 50 DICA CCNc1ccc(Br)cc1C(=O)c1ccccc1 1506888 UIUBIWSLPJCGCX-UHFFFAOYSA-N 304.187 4.112 10 50 DICA CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S 4477989 VCKNZDHREPSIRI-BJMVGYQFSA-N 318.250 4.215 10 50 DICA CCCCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 5502624 POBRRQKOYQJMDQ-JLHYYAGUSA-N 309.431 4.217 10 50 DICA CCN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S 1023117 VOYFZNCUTKAVRU-POHAHGRESA-N 318.250 4.215 10 50 DICA COc1ccc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc1 446563 JQKUSMYLIRFCPC-GXDHUFHOSA-N 312.752 4.330 10 50 DICA O=c1oc2cc(O)c(/N=N/c3ccccc3)cc2c2c1CCC2 4844222 XRBPFCCDLOJHKP-FMQUCBEESA-N 306.321 4.403 10 50 DICA COc1ccc(C2=C/C(=C\c3ccccc3Cl)C(=O)O2)cc1 5073312 LLLAGPKZDDGWPV-GXDHUFHOSA-N 312.752 4.330 10 50 DICA CCOC(=O)c1ccc(NCc2c(O)ccc3ccccc23)cc1 4820446 QGEVRGJPYAICNS-UHFFFAOYSA-N 321.376 4.334 10 50 DICA CC[C@H](NCc1cccc(-c2cnn(C)c2)c1)c1ccccc1O 156974173 GUMCDPJIJBUDOA-IBGZPJMESA-N 321.424 4.034 10 50 DICA O=C(O)COc1ccc(/N=N/c2c(O)ccc3ccccc23)cc1 4798541 FGOZTBMRGYFNHB-FMQUCBEESA-N 322.320 4.424 10 50 DICA Oc1c(Cl)cc(Cl)cc1CNc1cccc2cn[nH]c12 4626559 DKWZIPPWEKCIBM-UHFFFAOYSA-N 308.168 4.187 10 50 DICA CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1N=N 199557939 SRLZKUIEKKGGME-UHFFFAOYSA-N 313.357 4.399 10 50 DICA CCOc1ccc(/C=C2\SC(=S)N([C@H](C)CC)C2=O)cc1 1164963 GTQCXWCIEHCABK-UXEDPAHQSA-N 321.467 4.085 10 50 DICA O=C(O)c1ccc([C@@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@H]32)cc1 94368 QZGKQUSGJHPTPW-DAYGRLMNSA-N 309.340 4.350 10 50 DICA CCC(=O)N[C@H](c1ccc(C)cc1)c1c(O)ccc2ccccc12 446471 ATMABQGDBVSPLY-OAQYLSRUSA-N 319.404 4.469 10 50 DICA COc1cc(OC)c(NCc2ccc(N(C)C)cc2)cc1Cl 409934 LJNKQMLCAWLSFL-UHFFFAOYSA-N 320.820 4.035 10 50 DICA COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21 13615491 WQNGPYKUGFGUOM-RVKKMQEKSA-N 322.364 4.430 10 50 DICA O=C(O)c1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@@H]32)cc1 2578386 QZGKQUSGJHPTPW-VKJFTORMSA-N 309.340 4.350 10 50 DICA CN(C)c1ccc(/C=C2/CC[n+]3c2sc2ccccc23)cc1 148625140 CLJNDOJEQMWFJA-UHFFFAOYSA-N 307.442 4.199 10 50 DICA CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21 111424 UOPZITBUCPJPRS-UHFFFAOYSA-N 301.777 4.027 10 50 DICA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccccc1 16672061 JSUIZGUMJYDHAP-WJDWOHSUSA-N 311.772 4.059 10 50 DICA Cn1c(NCc2c(O)ccc3ccccc23)nc2ccccc21 285498 NBYDRGNPINHLKT-UHFFFAOYSA-N 303.365 4.044 10 50 DICA Cc1ccc(NCc2cc(Br)ccc2O)cc1C 339224 YTRXTWUSKNADKA-UHFFFAOYSA-N 306.203 4.384 10 50 DICA COc1ccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)cc1Cl 205395 ULGSDLJOCUESGU-VOTSOKGWSA-N 306.749 4.004 10 50 DICA CC[C@@H](C)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 4865490 UKKGAEIWCWIXLN-AWKYHTGZSA-N 303.452 4.243 10 50 DICA CCn1c(/C=C/c2c[nH]c3ccccc23)nc2ccccc2c1=O 4170839 AFPHGMQLKVAJDU-VAWYXSNFSA-N 315.376 4.068 10 50 DICA Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 970814 GYXARPDYRNLEGN-RVKKMQEKSA-N 307.353 4.004 10 50 DICA O=C1/C(=C\c2cccs2)SC(=S)N1C1CCCCC1 2433547 KKWYUQVJAZDZDH-FMIVXFBMSA-N 309.481 4.282 10 50 DICA O=C1/C(=C/c2ccccc2)SC(=S)N1C1CCCCC1 969853 JKMFIKLRISCBEN-KAMYIIQDSA-N 303.452 4.221 10 50 DICA CC1(C)Cc2ccccc2/C(=C/C(=S)Nc2ccccc2)N1 100258099 VAXWYRLBLDKIQK-ATVHPVEESA-N 308.450 4.391 10 50 DICA Cc1ccc(S(=O)(=O)/N=N/c2ccc3ccccc3n2)cc1 4773277 RBFSKDMYRUCWGD-VHEBQXMUSA-N 311.366 4.016 10 50 DICA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2 12379723 CWHDDTLXIGOBHV-FUHIMQAGSA-N 304.393 4.472 10 50 DICA CN(C)c1ccc(CN2CCC3(C=Cc4ccccc43)CC2)cc1 2498128 QAOWDGOBCZDOQD-UHFFFAOYSA-N 318.464 4.313 10 50 DICA CCOc1cc2c(c([N+](=O)[O-])c1)N[C@H](C(C)C)[C@H]1CC=C[C@H]21 3998671 XGGJKNBTMWAYSB-HEHGZKQESA-N 302.374 4.103 10 50 DICA CCCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S 4815954 DJSHSWRNKNMFFX-FMIVXFBMSA-N 311.859 4.341 10 50 DICA CC(C)c1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2O)on1 35511283 JDFKSLLVVPLXOK-HNNXBMFYSA-N 320.820 4.494 10 50 DICA Cc1nn(C)c(C)c1/N=N/c1c(O)c(C(=O)O)cc2ccccc12 4713616 ZQJYXQKNBMLWLS-VHEBQXMUSA-N 324.340 4.009 10 50 DICA Cc1ccc(O)c(C2=NN[C@@H](c3ccc(Cl)cc3Cl)C2)c1 462745 OBLJHVNXMXSEGN-CQSZACIVSA-N 321.207 4.446 10 50 DICA O=C1/C(=C\[C@@H]2CC=CCC2)SC(=S)N1C1CCCCC1 4820485 MQNBIOYBSHKTFZ-SLQMCABGSA-N 307.484 4.420 10 50 DICA O=C(O)c1cccc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@@H]21 4639465 HNGWMZYTSLWJBN-PEBVRCNWSA-N 309.340 4.350 10 50 DICA C[C@@H]1CCCN(c2ccc(CNC(=O)Nc3ccccc3)cc2)C1 72446750 QGMUAKWQFDWRQS-MRXNPFEDSA-N 323.440 4.245 10 50 DICA COc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@H]1CC=C[C@@H]21 1191431 BRPJGZYEWKTGOB-VBHSOAQHSA-N 322.364 4.430 10 50 DICA Cc1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)o1 1590902 ASZZDRZWQZCQTD-JYRVWZFOSA-N 319.382 4.133 10 50 DICA C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)C1 462464 ICMAMHHHGBJVTF-RLIURORJSA-N 320.845 4.042 10 50 DICA Cc1nc(N)sc1-c1csc(Nc2ccccc2F)n1 612726 QLGIONUAXQCXFN-UHFFFAOYSA-N 306.391 4.040 10 50 DICA COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2 2474445 PBFILKVCIGDQFW-JTDSTZFVSA-N 323.367 4.439 10 50 DICA CCc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 15011091 DIGSJCSEEMTNHV-ZROIWOOFSA-N 305.468 4.106 10 50 DICA Oc1ccc(Br)cc1CNc1ccc(F)c(F)c1 732339 VCMUWBJPUKMXJN-UHFFFAOYSA-N 314.129 4.045 10 50 DICA COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 222221874 DCEMBRSAZKUHSJ-GPMSIDNRSA-N 322.364 4.430 10 50 DICA CCOc1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1 407806 JGLZUOIXLUNXAB-UHFFFAOYSA-N 306.365 4.480 10 50 DICA CCOc1ccc2ccccc2c1C1C(=O)c2ccccc2C1=O 101017138 SUUSVNHRMVCSMB-UHFFFAOYSA-N 316.356 4.401 10 50 DICA CC(=O)Nc1ccc(/N=N/c2ccc(O)c3ncccc23)cc1 5160724 DKRPSSOODLBKPQ-QZQOTICOSA-N 306.325 4.314 10 50 DICA C[C@H]1CCCN(c2ccc(CNC(=O)Nc3ccccc3)cc2)C1 72446751 QGMUAKWQFDWRQS-INIZCTEOSA-N 323.440 4.245 10 50 DICA COc1ccc(CCN[C@@H](C)c2c(C)cc(C)cc2O)cc1F 252509818 YWEZVAAKYMZJGE-AWEZNQCLSA-N 317.404 4.050 10 50 DICA COc1ccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)cc1 2879402 WYSIJLPLIQLKKA-UHFFFAOYSA-N 320.392 4.355 10 50 DICA O=C1N=C(N2CCCCCC2)S/C1=C\c1ccccc1Cl 13547670 BDLPNOJYLRKEPA-KAMYIIQDSA-N 320.845 4.186 10 50 DICA C[C@@H](Nc1nc2ccccc2n1C)c1cc(Cl)ccc1O 111446 HAUIOALYYGJBOI-SNVBAGLBSA-N 301.777 4.105 10 50 DICA CC(C)C(=O)N[C@H](c1ccco1)c1c(O)ccc2ccccc12 245304 DWZVHUCCCGSHSA-GOSISDBHSA-N 309.365 4.000 10 50 DICA CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O 4715092 BLFZMXOCPASACY-UHFFFAOYSA-N 322.408 4.103 10 50 DICA biogenic,in-vitro CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cccc(Cl)c1 102268854 HTFLYSCICSWITG-MJWGMMHASA-N 312.760 4.215 10 50 DICA COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21 4132274 WQNGPYKUGFGUOM-HDMKZQKVSA-N 322.364 4.430 10 50 DICA Cc1cccc([C@@H]2C(=O)c3ccc(C(F)(F)F)cc3C2=O)c1 101359854 PXDXCMCKYHXIPH-CQSZACIVSA-N 304.267 4.177 10 50 DICA CCCCCN1C(=O)/C(=C\c2ccccc2F)SC1=S 5502658 QJOWEXGSLBEFSJ-JLHYYAGUSA-N 309.431 4.217 10 50 DICA Cc1ccsc1/C=C1\SC(=S)N(c2ccccc2)C1=O 13547603 INLUHCXCXYTBKQ-LCYFTJDESA-N 317.460 4.462 10 50 DICA Cc1cc(CO)c(C)n1-c1ccc(OCc2ccccc2)cc1 469506 PDICSVJYRWDJQU-UHFFFAOYSA-N 307.393 4.165 10 50 DICA O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccc(F)cc1 1215182 CFONXPGNJOVTEO-UVTDQMKNSA-N 315.394 4.232 10 50 DICA CC(C)Oc1ccc(N(C)Cc2cc(O)ccc2Cl)cc1 1169253210 RKEZWVDLQHCXDU-UHFFFAOYSA-N 305.805 4.469 10 50 DICA CCCCCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S 5502617 QSXUWYRFFJILLM-SDNWHVSQSA-N 305.468 4.386 10 50 DICA Cc1cccc(N2C(=O)/C(=C\c3cccs3)SC2=S)c1 4833137 SDLCMABJCLRFDX-UKTHLTGXSA-N 317.460 4.462 10 50 DICA CCCCCCN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S 5502031 GPZNCCJUJMROJY-SDNWHVSQSA-N 321.467 4.174 10 50 DICA CCCCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S 5502633 WTRRVZVZGBEHRD-SDNWHVSQSA-N 321.467 4.087 10 50 DICA O=C1N=C(Nc2ccc(O)cc2)S/C1=C/C=C/c1ccccc1 12570026 XCFJKBZYYCXPMI-LHQXNBGVSA-N 322.389 4.031 10 50 DICA C[C@H](NC(=O)N1CCC2(CCCCCC2)C1)c1ccccc1O 534634797 NMWKEARJDCURCJ-HNNXBMFYSA-N 316.445 4.209 10 50 DICA C[C@H]1CCCCN1Cc1c(O)ccc2c1oc(=O)c1ccccc12 13533764 LOPBISYCZQUJMP-ZDUSSCGKSA-N 323.392 4.026 10 50 DICA Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccn1)N2 111478523 MCNJIEZWPGNTHD-GLJUWKHASA-N 321.380 4.433 10 50 DICA CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12 19770800 RNASOVWSZYOPDG-UHFFFAOYSA-N 323.392 4.007 10 50 DICA biogenic CCCCCN1C(=O)/C(=C\c2ccccc2OC)SC1=S 19891632 QVFOUQZVPIASQB-SDNWHVSQSA-N 321.467 4.087 10 50 DICA O=[N+]([O-])c1cccc(N/N=N/c2ccccc2Br)c1 4951226 HWLVLXLHVYZFTB-UHFFFAOYSA-N 321.134 4.468 10 50 DICA C[C@H](NC(=O)C(C)(C)C)c1ccc(N2CCC[C@@H](C)C2)cc1 107041387 YFDNELKKEXUIQW-CABCVRRESA-N 302.462 4.146 10 50 DICA CCOc1ccc(N=Nc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1 254409152 NMBHOMSCNRZJGR-UHFFFAOYSA-N 316.273 4.317 10 50 DICA CC1CCN(C2=NC(=O)/C(=C/c3cccc(Cl)c3)S2)CC1 2795107 DMSNSKHFTWLLNX-UVTDQMKNSA-N 320.845 4.042 10 50 DICA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H]([C@@H]1CC=CCC1)N2 12379708 HATFVDDDLWQBBG-PYQAKABTSA-N 308.425 4.455 10 50 DICA Cc1ccc(N2C(=O)/C(=C\c3ccco3)SC2=S)c(C)c1 4844780 JAZIMXQMPARBRH-NTEUORMPSA-N 315.419 4.302 10 50 DICA COc1ccc2c(c1)c(=O)oc1cc(OCC=C(C)C)ccc12 486207 DYNSHZSTGTZIJZ-UHFFFAOYSA-N 310.349 4.300 10 50 DICA biogenic O=C1/C(=C/c2cccs2)SC(=S)N1Cc1ccccc1 1022072 XZFUWESAUXPVMY-LCYFTJDESA-N 317.460 4.150 10 50 DICA CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cccc(Cl)c1 102268849 HTFLYSCICSWITG-AMGRQBIBSA-N 312.760 4.215 10 50 DICA C[C@@H]1C[C@@H](NCCc2ccc3[nH]ccc3c2)c2c(O)ccc(F)c21 799729986 XFQTUBBTMRPNJF-SJKOYZFVSA-N 324.399 4.393 10 50 DICA COc1cccc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)c1 1423518 DOFOKLSJSFEIFD-UHFFFAOYSA-N 317.348 4.203 10 50 DICA O=C1/C(=C\c2ccc[nH]2)SC(=S)N1c1cccc(Cl)c1 4819934 FJHJFQPQHKNBMU-XYOKQWHBSA-N 320.826 4.074 10 50 DICA CCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)SC1=S 5591689 YJBQAZBUZAJRDR-JLHYYAGUSA-N 305.468 4.205 10 50 DICA Oc1ccc(Cl)cc1CN1CCCC[C@@H]1c1cccnc1 22023312 XZYIJNAXHLYJLR-MRXNPFEDSA-N 302.805 4.168 10 50 DICA Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 101654025 GYXARPDYRNLEGN-RKVPGOIHSA-N 307.353 4.004 10 50 DICA COc1cccc(OC)c1-c1ccc(Oc2ccc(N)cn2)cc1 952972751 QCVWTGSGAYSZAY-UHFFFAOYSA-N 322.364 4.140 10 50 DICA CCN(Cc1ccccc1)Cc1cc(Br)ccc1O 218163 CAULJXKQLXXXFD-UHFFFAOYSA-N 320.230 4.177 10 50 DICA Oc1ccccc1[C@H]1CC(c2cccnc2)=NN1c1ccccc1 4567016 OTYKKEDYJMXSTM-LJQANCHMSA-N 315.376 4.143 10 50 DICA Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CCCCC1 1208112 IAUCPYZYPBWNPB-ZROIWOOFSA-N 320.483 4.099 10 50 DICA O=C(O)c1ccc([C@@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@@H]32)cc1 4298458 QZGKQUSGJHPTPW-MPGHIAIKSA-N 309.340 4.350 10 50 DICA CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1cccc(C)c1 1857524922 BJWJCDLVDFWWGK-UHFFFAOYSA-N 319.408 4.330 10 50 DICA CC(C)c1cc([C@H]2CCCN2Cc2cc(Cl)ccc2O)on1 35511284 JDFKSLLVVPLXOK-OAHLLOKOSA-N 320.820 4.494 10 50 DICA CCCC(=O)C[C@H](c1ccccc1)C1C(=O)c2ccccc2C1=O 100296811 FBHCOKUHTZKSOK-GOSISDBHSA-N 320.388 4.225 10 50 DICA O=C1/C(=C\c2ccc[nH]2)SC(=S)N1c1ccc(Cl)cc1 1151413 LYDDWYSYMSDXMD-XYOKQWHBSA-N 320.826 4.074 10 50 DICA CC(C)n1c(NCc2ccc(N(C)C)cc2)nc2ccccc21 617420 CQNOTBWJUJFIAS-UHFFFAOYSA-N 308.429 4.295 10 50 DICA Cc1cc(NCc2ccc(N(C)C)cc2)ccc1Br 4773603 MVRXNDAJBCSLGU-UHFFFAOYSA-N 319.246 4.436 10 50 DICA COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 2940987 DCEMBRSAZKUHSJ-GJYPPUQNSA-N 322.364 4.430 10 50 DICA C[C@@H](NC(=O)C1CCCC1)c1ccc(N2CCCCC2)cc1 72117877 UTOULDQRKLWURY-OAHLLOKOSA-N 300.446 4.044 10 50 DICA O=C1OC(c2ccccc2)=C/C1=C1\c2ccccc2-c2ncccc21 85143 HIPBKWYRWRKRLD-ZZEZOPTASA-N 323.351 4.462 10 50 DICA O=C1/C(=C/c2ccccc2)SC(=S)N1Cc1ccccc1 1774400 ZFDOUJFPZLIHAH-PTNGSMBKSA-N 311.431 4.088 10 50 DICA COc1ccc(C=CC=C2C(=O)N(c3ccccc3)N=C2C)cc1 2053542039 OUXKHRHTBMBHHH-UHFFFAOYSA-N 318.376 4.058 10 50 DICA CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\Nc1ccccc1C 220982607 STHWNKZBESPZFS-PDGQHHTCSA-N 319.408 4.330 10 50 DICA COc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@@H]21 13634833 BRPJGZYEWKTGOB-VFVRVIDISA-N 322.364 4.430 10 50 DICA CCC(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc12 48248 NWFAMJZEMZOAKW-HXUWFJFHSA-N 305.377 4.161 10 50 DICA COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1 359408 MPJWONVAQZMDCG-WJDWOHSUSA-N 309.390 4.065 10 50 DICA CCN(CC)c1ccc(CNCCc2ccc(F)cc2)cc1 2181903 YAJVHXYYTXTCAO-UHFFFAOYSA-N 300.421 4.004 10 50 DICA CCCn1cnc2cc(NCc3ccc(OCC)cc3)ccc21 1062800 SAWDGIUGPUDWIF-UHFFFAOYSA-N 309.413 4.457 10 50 DICA CCOc1ccc(/C=C2\SC(=S)N([C@@H](C)CC)C2=O)cc1 1164965 GTQCXWCIEHCABK-HKLRHMNMSA-N 321.467 4.085 10 50 DICA O=Cc1cc(/N=N/c2ccccc2Br)ccc1O 22028104 FBBWWEISJVXDHS-FOCLMDBBSA-N 305.131 4.383 10 50 DICA O=C1/C(=C\c2ccsc2)SC(=S)N1Cc1ccccc1 4482261 XLYSLLQYHRXNPV-MDWZMJQESA-N 317.460 4.150 10 50 DICA Oc1ccc2ncccc2c1[C@@H](Nc1ccccn1)c1ccco1 19849933 GCXWELVNGRZMSL-IBGZPJMESA-N 317.348 4.130 10 50 DICA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1cc(C)ccc1C 5002958 SXSBIZKHWNKVIP-SFQUDFHCSA-N 305.381 4.022 10 50 DICA COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 448267 DCEMBRSAZKUHSJ-JTDSTZFVSA-N 322.364 4.430 10 50 DICA c1csc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)c1 1422040 FZGCFWWGKRKOIY-UHFFFAOYSA-N 307.378 4.180 10 50 DICA aggregator Cc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C)c1 4949638 QVLWCMCCIHGXJE-XNTDXEJSSA-N 321.332 4.193 10 50 DICA O=C1NC(=S)S/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 1515902 OEZWBJLEKBUTGH-KPKJPENVSA-N 321.810 4.089 10 50 DICA CC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@@H]2C=CC[C@H]12 169295413 BHMAAIAPZUZRTC-ZDMBXUJBSA-N 308.765 4.064 10 50 DICA Oc1c(Cl)cc(Cl)cc1CN1CCc2ccccc2C1 23282122 MQNDNJSMBXTTCT-UHFFFAOYSA-N 308.208 4.257 10 50 DICA O=C(O)c1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)cc1 4172147 MLMWCBTXCKPKTH-KEYYUXOJSA-N 309.340 4.350 10 50 DICA CCCC(=O)N[C@@H](c1ccco1)c1c(O)ccc2ccccc12 446489 ZURNWPBNMSUQPF-IBGZPJMESA-N 309.365 4.144 10 50 DICA COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1O 232264 SLPOXKWJWGJWPE-UHFFFAOYSA-N 322.364 4.099 10 50 DICA CCN1C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)SC1=S 5008572 JCCOTDXBJVBBNF-UXBLZVDNSA-N 318.250 4.215 10 50 DICA COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccc1)[C@@H]1CC=C[C@@H]21 13615493 WQNGPYKUGFGUOM-IIDMSEBBSA-N 322.364 4.430 10 50 DICA c1ccc(-c2nonc2/N=N/c2nonc2-c2ccccc2)cc1 12376921 IBCVZHNDCABNPF-ISLYRVAYSA-N 318.296 4.202 10 50 DICA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]([C@@H]1CC=CCC1)N2 222249690 HATFVDDDLWQBBG-DFYYWFRZSA-N 308.425 4.455 10 50 DICA Oc1ccc2oc3ccccc3c2c1Cn1nnc2ccccc21 5518017 SHSMUZXXZPKNRF-UHFFFAOYSA-N 315.332 4.085 10 50 DICA COC(=O)c1cccc2c1N[C@H](c1cccc(F)c1)[C@@H]1CC=C[C@@H]21 226886154 AXPWJTYFBXKYOP-IIDMSEBBSA-N 323.367 4.439 10 50 DICA CC(=O)N[C@@H](c1ccc(C)cc1)c1c(O)ccc2ccccc12 245363 GIMPCZSTOHFERA-FQEVSTJZSA-N 305.377 4.079 10 50 DICA Cc1cc(F)ccc1NCc1cc(Br)ccc1O 732344 DTQKZPMSGTZJSR-UHFFFAOYSA-N 310.166 4.214 10 50 DICA CCc1[nH]c2ccc(CNCc3ccc4c(c3)CCO4)cc2c1C 14978285 FRDVKRGBJKTKQA-UHFFFAOYSA-N 320.436 4.263 10 50 DICA Cc1cccc(NC2=NC(=O)/C(=C\c3cccc(O)c3)S2)c1C 4468319 DYOBKNLEPBOGIB-MHWRWJLKSA-N 324.405 4.091 10 50 DICA Cn1c(/N=N/c2ccc(O)c3ncccc23)nc2ccccc21 6813477 OLWUIQOVWISLBT-QZQOTICOSA-N 303.325 4.243 10 50 DICA O=C1c2ccccc2C(=O)C1c1nc2sc3ccccc3c2o1 100560837 UCRWWVAEHATXEB-UHFFFAOYSA-N 319.341 4.205 10 50 DICA O=C1/C(=C\c2ccccc2F)SC(=S)N1C1CCCCC1 970679 QYMGDAALTWEIFE-GXDHUFHOSA-N 321.442 4.360 10 50 DICA Oc1ccccc1C1N(c2ccccc2)CCN1c1ccccc1 2836057 UKQGDGICLXRVAB-UHFFFAOYSA-N 316.404 4.418 10 50 DICA Cc1ccc(N2C(=O)/C(=C\c3ccccc3)SC2=S)cc1 4795368 JYUNTUURMVYFSK-RVDMUPIBSA-N 311.431 4.401 10 50 DICA O=[N+]([O-])c1ccc(-c2ccc(C(=S)N3CCCCC3)o2)cc1 258064 PVTZGVLYRYULBL-UHFFFAOYSA-N 316.382 4.016 10 50 DICA COc1ccc(F)cc1-c1ccc(Oc2ccc(N)cn2)cc1 426651454 YEZAAMKBIFWZAY-UHFFFAOYSA-N 310.328 4.271 10 50 DICA COc1ccc(CNc2ccc(Br)c(C)c2)c(O)c1 41939 USFRYORGKDNBEK-UHFFFAOYSA-N 322.202 4.084 10 50 DICA CCCCn1c(NCc2cc(C)ccc2O)nc2ccccc21 13425493 XUUGFYFTGCCRFK-UHFFFAOYSA-N 309.413 4.463 10 50 DICA COc1cccc(CN(C)CCCSc2ccccc2)c1O 55090458 SFTGQHAGKSTZCW-UHFFFAOYSA-N 317.454 4.015 10 50 DICA CC[C@H](NCc1cc(C)no1)c1ccc(Cl)c(Cl)c1O 186175760 JHIDNDMRJWKVRJ-LBPRGKRZSA-N 315.200 4.236 10 50 DICA O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccccc1 98580 HJMWSISJSXIKRZ-UHFFFAOYSA-N 323.373 4.366 10 50 DICA CCCCCN1C(=O)/C(=C\c2sccc2C)SC1=S 4926997 RGHOHVAUOUHTHA-FMIVXFBMSA-N 311.497 4.448 10 50 DICA CSc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 1112081 BGHIBIIEEKLBBT-JYRVWZFOSA-N 323.508 4.266 10 50 DICA O=C(O)c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21 12436474 DQMLXAJMYIWCKH-CKEIUWERSA-N 309.340 4.350 10 50 DICA Cc1nc2ccccn2c1-c1csc(Nc2ccc(N)cc2)n1 3877871 DVTZUKBPCGZIMH-UHFFFAOYSA-N 321.409 4.092 10 50 DICA O=C1/C(=C\c2ccco2)SC(=S)N1c1ccc(Cl)cc1 2219336 CWFUXQIONFFNDD-XYOKQWHBSA-N 321.810 4.339 10 50 DICA COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 169682361 PBFILKVCIGDQFW-GPMSIDNRSA-N 323.367 4.439 10 50 DICA COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1 95938 UPILSVKHKRZQFJ-UHFFFAOYSA-N 321.376 4.170 10 50 DICA aggregator,biogenic Cc1ccc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)o1 1159263 UJBNLZXUYHIVMN-ZROIWOOFSA-N 315.419 4.302 10 50 DICA CCCc1cc([C@H]2CCCN2Cc2cc(Cl)ccc2O)no1 21720105 QSOWIYOSXACDDF-MRXNPFEDSA-N 320.820 4.323 10 50 DICA Cc1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1 4007404 CWQXEVSCLYEPKJ-UHFFFAOYSA-N 302.428 4.209 10 50 DICA Cc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1 4139489 AVCOHPBLQGEPBN-UHFFFAOYSA-N 302.428 4.209 10 50 DICA CC(C)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2O)cc1 4591875 SPVMHSLIEHEIJS-ATVHPVEESA-N 306.365 4.112 10 50 DICA CC(C)OC(=O)c1sc2nc(-c3ccccc3)ccc2c1N 6238152 FPTRIRLZNAUFJZ-UHFFFAOYSA-N 312.394 4.111 10 50 DICA O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2Cc1ccccc1O 2874885 QAMPECHPMWXZHY-UHFFFAOYSA-N 318.332 4.457 10 50 DICA O=C(O)c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21 4333651 DQMLXAJMYIWCKH-JJRVBVJISA-N 309.340 4.350 10 50 DICA Cc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1 3296185 QGMMKDKKMSXALL-UHFFFAOYSA-N 305.377 4.470 10 50 DICA CC(C)N1C(=O)/C(=C\c2cccc3ccccc23)SC1=S 4833610 GLBIZKROQAWLNK-XNTDXEJSSA-N 313.447 4.449 10 50 DICA COc1cccc2c1N[C@H](c1ccccc1[N+](=O)[O-])[C@@H]1CC=C[C@H]21 180344 BRPJGZYEWKTGOB-JCGVRSQUSA-N 322.364 4.430 10 50 DICA CCOc1cc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)ccc1O 12411448 DMESJQVQNKHJKT-YBEGLDIGSA-N 322.360 4.081 10 50 DICA Clc1ccc(C2=CCN(c3ncccc3Cl)CC2)cn1 773253976 HLWRDNVUHWNVLX-UHFFFAOYSA-N 306.196 4.077 10 50 DICA CCCCn1cnc2cc(NCc3ccccc3OC)ccc21 6703919 NJUGVNGDKWEUGI-UHFFFAOYSA-N 309.413 4.457 10 50 DICA COc1ccccc1/C=C1\C=C(c2ccc(Cl)cc2)OC1=O 84107 ZAWCJIQVJCXSTR-GXDHUFHOSA-N 312.752 4.330 10 50 DICA O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccc(F)cc1 105055 HRNOMVJWTAJPDO-UKTHLTGXSA-N 300.716 4.460 10 50 DICA Cc1ccccc1N1C(=O)/C(=C\c2cccs2)SC1=S 4644680 JYSZGOMYGINHNE-UKTHLTGXSA-N 317.460 4.462 10 50 DICA COc1ccccc1/C=C1\C=C(c2ccc(C)cc2C)OC1=O 22478533 MSBZYKRZMMMWOW-LFIBNONCSA-N 306.361 4.293 10 50 DICA O=C1/C(=C/[C@H]2CC=CCC2)SC(=S)N1C1CCCCC1 5456102 MQNBIOYBSHKTFZ-PBBNAPBQSA-N 307.484 4.420 10 50 DICA Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 101654018 GYXARPDYRNLEGN-VKJFTORMSA-N 307.353 4.004 10 50 DICA CCOc1ccc(C2=C/C(=C/c3ccc(OC)cc3)C(=O)O2)cc1 441385 MLARTZPLSYVKOT-VBKFSLOCSA-N 322.360 4.075 10 50 DICA Cc1cccc(N2C(=O)/C(=C/c3ccco3)SC2=S)c1C 1208047 NMMOSANBORKSRS-ZROIWOOFSA-N 315.419 4.302 10 50 DICA Fc1cccc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)c1 1423378 LJOZGTLEUVDWFH-UHFFFAOYSA-N 305.312 4.333 10 50 DICA O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1C1CCCCC1 2428854 SLNFKQZXQNPJER-GXDHUFHOSA-N 321.442 4.360 10 50 DICA COc1ccccc1N/C=C/C=C/c1ccc2ccccc2[n+]1C 3129756 ISDBXLHEBOJXJH-UHFFFAOYSA-O 317.412 4.312 10 50 DICA O=C1NC(=S)S/C1=C\c1c2ccccc2cc2ccccc12 2066034 IRLORLJPDPTFPE-YBEGLDIGSA-N 321.426 4.482 10 50 DICA Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 169711996 GYXARPDYRNLEGN-IIDMSEBBSA-N 307.353 4.004 10 50 DICA CNc1ccc(Br)cc1C(=O)c1ccccc1Cl 243146 CVFSBHQVLSJWPH-UHFFFAOYSA-N 324.605 4.375 10 50 DICA Cc1ccc(-c2ccnc(N[C@@H](C)c3ccccc3O)n2)c(C)n1 71404103 MTOHJLFTVSMDGD-AWEZNQCLSA-N 320.396 4.034 10 50 DICA c1ccc(OCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1 1422042 NNZQXFUIYPQBHT-UHFFFAOYSA-N 317.348 4.106 10 50 DICA Cc1nc([C@H](C)N(C)Cc2cc(Cl)ccc2O)c(C)s1 65409833 RXGITICTQBRYCA-VIFPVBQESA-N 310.850 4.312 10 50 DICA c1ccc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1 4623253 ABBXTMOKKXPKSW-UHFFFAOYSA-N 301.349 4.118 10 50 DICA CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc(Cl)c1 1857524943 YBTMJDLMKIJCCC-UHFFFAOYSA-N 311.772 4.059 10 50 DICA CC(C)C(=O)N[C@@H](c1ccco1)c1c(O)ccc2ccccc12 245299 DWZVHUCCCGSHSA-SFHVURJKSA-N 309.365 4.000 10 50 DICA Cc1ccc(C)n1-c1ccc(C(=O)NCc2ccccc2)cc1 466636 WYEYKGWQDLLGEX-UHFFFAOYSA-N 304.393 4.024 10 50 DICA CN(C)c1ccc(/C=C/c2nc3cc4c(cc3s2)OCO4)cc1 4058746 FLQWYEHVGHRYFY-VMPITWQZSA-N 324.405 4.261 10 50 DICA Oc1ccccc1CN(Cc1ccc2cn[nH]c2c1)C1CCCC1 124084225 UDEFPJUTQXFCLE-UHFFFAOYSA-N 321.424 4.213 10 50 DICA COc1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21 197857 HQFYDZBANYJBNB-RVKKMQEKSA-N 322.364 4.430 10 50 DICA O=C1/C(=C/c2ccco2)SC(=S)N1CCC1CCCC1 1135168 NSCPDRZYNQLSBH-RAXLEYEMSA-N 307.440 4.061 10 50 DICA O=C1/C(=C/[C@@H]2CC=CCC2)SC(=S)N1C1CCCCC1 1091456 MQNBIOYBSHKTFZ-POKNLVKOSA-N 307.484 4.420 10 50 DICA C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)C(C)(C)C)cc2)C1 72116035 YFDNELKKEXUIQW-HUUCEWRRSA-N 302.462 4.146 10 50 DICA CCCc1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2O)no1 21720103 QSOWIYOSXACDDF-INIZCTEOSA-N 320.820 4.323 10 50 DICA Oc1ccc(Cl)cc1CN1CCCC[C@H]1c1cccnc1 22023313 XZYIJNAXHLYJLR-INIZCTEOSA-N 302.805 4.168 10 50 DICA CC(C)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]12 13146617 BHMAAIAPZUZRTC-KKFJDGPESA-N 308.765 4.064 10 50 DICA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H]([C@H]1CC=CCC1)N2 759222 HATFVDDDLWQBBG-DZIWXPPMSA-N 308.425 4.455 10 50 DICA CCc1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1 1136743 UJCQEBPYLDYEFB-UVTDQMKNSA-N 315.419 4.248 10 50 DICA Cc1nc(N)sc1-c1csc(Nc2ccc(F)cc2)n1 613603 ZIDGPKXKGNDZKW-UHFFFAOYSA-N 306.391 4.040 10 50 DICA Cc1cc2c(c(C)c1Cl)CN(c1ccc3c(c1)OCO3)CO2 1422000 DMXKQFPBYNQZOY-UHFFFAOYSA-N 317.772 4.042 10 50 DICA O=[N+]([O-])c1ccc(N/N=N/c2ccc(Br)cc2)cc1 4951249 QIMXKSMRIDDQQV-UHFFFAOYSA-N 321.134 4.468 10 50 DICA COc1ccc(C2=C/C(=C/c3ccc(Cl)cc3)C(=O)O2)cc1 22135342 PYCHTYALXKCVFA-UVTDQMKNSA-N 312.752 4.330 10 50 DICA O=C(O)c1cccc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21 4333647 DQMLXAJMYIWCKH-GRDNDAEWSA-N 309.340 4.350 10 50 DICA COc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21 4007949 OSICTFVGWMISBJ-RLFYNMQTSA-N 322.364 4.430 10 50 DICA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccccc1Cl 100148641 JUTILJRCPUCLTP-SDNWHVSQSA-N 311.772 4.059 10 50 DICA O=C1/C(=C\Nc2ccccc2)SC(=S)N1c1ccccc1 6343963 KLYWQTAQHRSEGQ-SDNWHVSQSA-N 312.419 4.005 10 50 DICA CCN(CC)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12 227249 CMIITKOEUHPGGC-UHFFFAOYSA-N 323.392 4.211 10 50 DICA Cc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)s1 15011057 UWOFZDKUTHQWAD-GHXNOFRVSA-N 321.448 4.051 10 50 DICA CCCCOc1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1 16115074 OUNPCJUFDZNTBV-KAMYIIQDSA-N 321.467 4.087 10 50 DICA CC(C)(C)c1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 13547651 IVDFKPMUDCRTNH-QINSGFPZSA-N 314.454 4.050 10 50 DICA CCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21 285496 ATUONQYWVNUKGG-UHFFFAOYSA-N 315.804 4.417 10 50 DICA Cc1cccc(NC2=NC(=O)/C(=C\c3ccc(O)cc3)S2)c1C 5090782 NZEWLFQGLAFYJR-MHWRWJLKSA-N 324.405 4.091 10 50 DICA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(F)cc1 15636035 SSUNCQIHFRAGTQ-YBEGLDIGSA-N 314.747 4.285 10 50 DICA C[C@H](Sc1nccs1)C(=O)N1CCC[C@H]1c1cccs1 133245384 OLHPAVGIUNZANZ-QWRGUYRKSA-N 324.496 4.049 10 50 DICA COc1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@H]21 1187337 HQFYDZBANYJBNB-HDMKZQKVSA-N 322.364 4.430 10 50 DICA COc1cccc(NC(=O)c2cccc(-n3c(C)ccc3C)c2)c1 482329 IPYAHWFZLGRTRS-UHFFFAOYSA-N 320.392 4.355 10 50 DICA CN(Cc1ccc2ccccc2n1)Cc1cc(Cl)ccc1O 65380871 IBZSYKMVCKVSKM-UHFFFAOYSA-N 312.800 4.226 10 50 DICA C[C@H](Cc1ccccc1)N/C=C1/C=C(c2ccccc2)OC1=S 100750659 QEJLSAFSXFFHJS-SULWINFOSA-N 321.445 4.490 10 50 DICA C[C@H]1C[C@@H](NCCc2ccc3[nH]ccc3c2)c2c(O)ccc(F)c21 799729987 XFQTUBBTMRPNJF-YVEFUNNKSA-N 324.399 4.393 10 50 DICA COc1cc([N+](=O)[O-])ccc1/N=N/Nc1ccccc1Cl 4951215 WGKDNMBEJJAQQU-UHFFFAOYSA-N 306.709 4.368 10 50 DICA COc1ccc(OC)c(C2Nc3cccc4cccc(c34)N2)c1 28675 KVPHHQPWYLJMIZ-UHFFFAOYSA-N 306.365 4.393 10 50 DICA O=C1N=C(Nc2ccc(F)cc2)S/C1=C/C=C/c1ccccc1 15746325 SEQKKLWLIJWLHP-LHQXNBGVSA-N 324.380 4.464 10 50 DICA CC(C)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S 1117323 FDQRIQSXNTVGCK-GHXNOFRVSA-N 311.859 4.197 10 50 DICA Cc1ccc(C)c(C2=C/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c1 1163616 ADOFAVWIFNJROV-ATVHPVEESA-N 319.404 4.351 10 50 DICA CCCOc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1 15857401 WMOORMMPJQJUPD-UVTDQMKNSA-N 321.467 4.085 10 50 DICA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(C)cc1C 100496338 YXVNXTGYHWECJJ-SFQUDFHCSA-N 305.381 4.022 10 50 DICA O=C1/C(=C\c2cccs2)SC(=S)N1Cc1ccccc1 4471063 XZFUWESAUXPVMY-UKTHLTGXSA-N 317.460 4.150 10 50 DICA Nc1ccc(NCc2cccc(CNc3ccc(N)cc3)c2)cc1 391516 FASAHBTVMQATOS-UHFFFAOYSA-N 318.424 4.075 10 50 DICA CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\Nc1ccc(C)cc1C 5587713 VRBQHSUCDNJMGF-BOPFTXTBSA-N 323.371 4.161 10 50 DICA COc1ccc(N(C)Cc2cc(O)ccc2Cl)cc1Cl 1459713480 BVBXMJGQRCWGHC-UHFFFAOYSA-N 312.196 4.344 10 50 DICA O=C(O)[C@@H]1Nc2c(Cl)cc(Cl)c(Cl)c2[C@H]2C=CC[C@@H]21 4827815 QPPYVZSFUYPJIJ-ZJXQECPTSA-N 318.587 4.185 10 50 DICA CC(C)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S 5497869 AYYRWTFLYSCVSC-KPKJPENVSA-N 311.859 4.197 10 50 DICA Oc1ccccc1[C@@H]1CC(c2cccnc2)=NN1c1ccccc1 4567015 OTYKKEDYJMXSTM-IBGZPJMESA-N 315.376 4.143 10 50 DICA O=C1/C(=C\c2cccs2)SC(=S)N1c1ccccc1 4698706 AVOLWSYTUDOYJG-FMIVXFBMSA-N 303.433 4.154 10 50 DICA Oc1ccc2ncccc2c1[C@H](Nc1ccccn1)c1ccco1 19849936 GCXWELVNGRZMSL-LJQANCHMSA-N 317.348 4.130 10 50 DICA O=C1c2ccccc2C(=O)C1c1nc2oc3ccccc3c2s1 100921619 DKZMXWRVXUCEAO-UHFFFAOYSA-N 319.341 4.205 10 50 DICA COc1cccc(CNc2ccc(Br)c(C)c2)c1O 403759 RYTLVHCPSRSAPF-UHFFFAOYSA-N 322.202 4.084 10 50 DICA CC(C)N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S 1189525 GLBIZKROQAWLNK-GDNBJRDFSA-N 313.447 4.449 10 50 DICA c1cnn(-c2ccc(/N=N/c3ccc(-n4cccn4)cc3)cc2)c1 5002520 CQBLBFSTFWOFFK-QURGRASLSA-N 314.352 4.473 10 50 DICA COc1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@@H]21 4172140 YERKLJHNVJXSHB-BIENJYKASA-N 322.364 4.430 10 50 DICA CCc1ccccc1N/C=C1\C(=O)N(c2ccc(F)cc2)N=C1C 5797548 ZCHKZLJEQJGSDD-ATVHPVEESA-N 323.371 4.107 10 50 DICA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(Cl)cc1 100497312 PWNCKHSSTFYPTC-LFIBNONCSA-N 311.772 4.059 10 50 DICA COc1cc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)ccc1C 63503 NSPYZJMZEZOQIW-YVLHZVERSA-N 306.361 4.293 10 50 DICA COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 4132360 PBFILKVCIGDQFW-GJYPPUQNSA-N 323.367 4.439 10 50 DICA O=C1OC(c2ccccc2)=C/C1=C\c1c(F)cccc1Cl 15016353 UDJLXIVJFPWQFM-FMIVXFBMSA-N 300.716 4.460 10 50 DICA CCOc1ccccc1-c1nc(-c2ccc(O)c(O)c2)cs1 120775575 RMIKWYBMUFROFJ-UHFFFAOYSA-N 313.378 4.287 10 50 DICA COc1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21 13562564 HQFYDZBANYJBNB-IIDMSEBBSA-N 322.364 4.430 10 50 DICA COc1ccc(/N=N/c2c(-c3ccc(C)cc3)n[nH]c2N)cc1 4086008 IXQAZYCLIUIKBE-XUTLUUPISA-N 307.357 4.391 10 50 DICA Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1 20390544 NIUGSOFGISBGCP-AWEZNQCLSA-N 307.180 4.138 10 50 DICA Oc1ccc(Cl)cc1C1=NN[C@H](c2ccc(Cl)cc2)C1 13121747 DPDIWXKPTXOXMN-ZDUSSCGKSA-N 307.180 4.138 10 50 DICA aggregator,biogenic COc1ccc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)cc1 1421781 QKGHHQDYDFBXDI-UHFFFAOYSA-N 317.348 4.203 10 50 DICA O=C1c2ccccc2-c2onc3ccc(N4CCCCC4)c1c23 507551 MDANBIFDCNTTCX-UHFFFAOYSA-N 304.349 4.030 10 50 DICA Nc1nc(-c2ccco2)c(/N=N\c2ccc([N+](=O)[O-])cc2)s1 17111228 MYMVWQMZYRNILI-MSUUIHNZSA-N 315.314 4.309 10 50 DICA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 4854875 CWHDDTLXIGOBHV-HLIPFELVSA-N 304.393 4.472 10 50 DICA CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(Cl)cc1 101516567 PDUSGAKEVBOUMA-MJWGMMHASA-N 312.760 4.215 10 50 DICA COc1ccc(C2Nc3cccc4cccc(c34)N2)cc1OC 2592163 CRPNVHCEGIQOLN-UHFFFAOYSA-N 306.365 4.393 10 50 DICA Oc1c(F)cccc1CN(Cc1ccsc1)Cc1ccco1 55060836 XINWACPKBJHBHG-UHFFFAOYSA-N 317.385 4.388 10 50 DICA CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccccc1Cl 101184459 YYKCUFRKHHBXON-AMGRQBIBSA-N 312.760 4.215 10 50 DICA O=C1/C(=C/c2cccs2)SC(=S)N1c1ccc(F)cc1 1198336 XZNOXUJMSIYRNA-WQLSENKSSA-N 321.423 4.293 10 50 DICA O=C(O)[C@@H]1Nc2c(Cl)cc(Cl)c(Cl)c2[C@H]2C=CC[C@H]21 4827821 QPPYVZSFUYPJIJ-WGDKSQQYSA-N 318.587 4.185 10 50 DICA CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)c2ccccc12 2524288 VFCXONOPGCDDBQ-QGOAFFKASA-N 314.388 4.399 10 50 DICA in-vitro CCCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S 1152406 LNSVKUNCXGQSIY-UVTDQMKNSA-N 305.468 4.421 10 50 DICA CC(C)C(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12 11565498 CIIRQRPAVKXIJB-FQEVSTJZSA-N 319.404 4.407 10 50 DICA CCC/C=C\c1ccc2c(c1OC)C(=O)c1ccccc1C2=O 25540761 OBEBEBDKLQFWTO-YVMONPNESA-N 306.361 4.284 10 50 DICA COc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@@H]21 13389343 OSICTFVGWMISBJ-IIDMSEBBSA-N 322.364 4.430 10 50 DICA COc1cccc(N/C=C2\C(=S)N(c3ccccc3)N=C2C)c1 5730168 RIBLURIQVVRICG-ATVHPVEESA-N 323.421 4.215 10 50 DICA COc1ccc(C)cc1/N=N/c1ccc(O)c2nc(C=O)ccc12 4989660 XJXFSOCNTUTSJN-QZQOTICOSA-N 321.336 4.485 10 50 DICA