smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](N=[N+]=[N-])CC[C@@]43C)[C@@H]1CCC2=O 253500109 WRRHJVBXSKFWKX-PDGLURSASA-N 315.461 5.277 10 50 DKCA biogenic Cc1cc2nc3c4ccccc4c4ccccc4c3nc2cc1C 4473129 RYQVGAUFQMMZHI-UHFFFAOYSA-N 308.384 5.706 10 50 DKCA CCCCNc1c2ccccc2nc2c1ccc1ccccc12 96026561 WJWJNHINUDVKNS-UHFFFAOYSA-N 300.405 5.753 10 50 DKCA Oc1ccc2ccccc2c1C1Nc2cccc3cccc(c23)N1 28681 CZHAUERRAMVUGM-UHFFFAOYSA-N 312.372 5.235 10 50 DKCA aggregator CC1CCN(c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)CC1 4774706 YBWKLMSPFXNQTF-FMQUCBEESA-N 324.384 5.247 10 50 DKCA Oc1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@@H]32)cc1 5073447 FKDPHIMUUUUBNE-DXIQSLLYSA-N 313.400 5.372 10 50 DKCA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](N=[N+]=[N-])CC[C@@]43C)[C@@H]1CCC2=O 253500108 WRRHJVBXSKFWKX-IEYLFTFUSA-N 315.461 5.277 10 50 DKCA biogenic CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 2545330 QRCQURXDVGWMDR-UHFFFAOYSA-N 323.504 5.088 10 50 DKCA Cc1ccc(/N=N\c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1 100346662 ZLFVRXUOSPRRKQ-HNENSFHCSA-N 307.309 5.177 10 50 DKCA CN(C)c1ccc(/C=C/C2=Nc3ccccc3OC(C)(C)C2)cc1 2890560 PBAWMHWNBPWVGV-FMIVXFBMSA-N 320.436 5.100 10 50 DKCA Clc1ccc(C2Nc3cccc4cccc(c34)N2)cc1Cl 135780 PNPZNBSCKVIFFJ-UHFFFAOYSA-N 315.203 5.683 10 50 DKCA Clc1cccc(C2Nc3cccc4cccc(c34)N2)c1Cl 135767 MUWCBGONBZIWLP-UHFFFAOYSA-N 315.203 5.683 10 50 DKCA CCN(C)c1ccc(/N=N/c2ccc(Br)cc2)cc1 4774730 CNXZCMXCFFGLSZ-ISLYRVAYSA-N 318.218 5.321 10 50 DKCA COc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21 4798372 VXUKQQSYGMETLM-HDMKZQKVSA-N 311.812 5.175 10 50 DKCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C)cc1)N2 4172137 YISGJIDDHJWKMA-LQWHRVPQSA-N 303.405 5.024 10 50 DKCA Cc1ccc(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1 12403682 ZGYWSPUCDJERHP-GHVJWSGMSA-N 315.376 5.663 10 50 DKCA Oc1ccc([C@@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@@H]32)cc1 5073448 FKDPHIMUUUUBNE-IPJJNNNSSA-N 313.400 5.372 10 50 DKCA Cc1ccc(/N=N\c2ccc(C)c(N(C)C)c2C)c(C)c1N(C)C 32603330 UXVHSNMTDRGWQJ-DQRAZIAOSA-N 324.472 5.468 10 50 DKCA CCN(CC)c1ccc(/N=N/c2cccc(Cl)c2Cl)cc1 4774733 ARNYCJGWBMBZKM-FMQUCBEESA-N 322.239 6.255 10 50 DKCA O=C1C(=O)c2cc3c(ccc4ccccc43)cc2-c2ccccc21 31623232 DFGKFNJIAICPFS-UHFFFAOYSA-N 308.336 5.039 10 50 DKCA Fc1ccc(-c2nc([C@H]3CC=CCC3)[nH]c2-c2ccccc2)cc1 469219 DNSIDEPSUKFXCH-KRWDZBQOSA-N 318.395 5.707 10 50 DKCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 1204761 QRRCLHGSZFNJEH-UWVAXJGDSA-N 323.823 5.369 10 50 DKCA CC1(C)CC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)c2C1 983295 KQSSMCPKNVMYEO-UHFFFAOYSA-N 315.416 5.299 10 50 DKCA biogenic CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(C)cc1)N2 230027799 YISGJIDDHJWKMA-OPYAIIAOSA-N 303.405 5.024 10 50 DKCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 4798360 QRRCLHGSZFNJEH-HLIPFELVSA-N 323.823 5.369 10 50 DKCA Oc1ccc(OCc2ccccc2)cc1/N=N/c1ccccc1 113858835 NPAKYJYYMSDUDK-QZQOTICOSA-N 304.349 5.387 10 50 DKCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 179778 QRRCLHGSZFNJEH-FUHIMQAGSA-N 323.823 5.369 10 50 DKCA COc1ccc2ccccc2c1/N=N/c1nc2ccccc2n1C 3876467 SAFBMOSFAZZGOG-QURGRASLSA-N 316.364 5.151 10 50 DKCA Nc1cccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@@H]32)c1 4981436 DEQOXOLTNBPZLX-DXIQSLLYSA-N 312.416 5.249 10 50 DKCA CCN1C=C/C(=C/C=C2\C=Nc3ccc(C)cc32)c2ccccc21 334157094 MGOUEEJSKUMINX-BUOZRGFLSA-N 312.416 5.532 10 50 DKCA CCCCc1ccc(NCc2ccc(OCCC)cc2O)cc1 4810209 ZPUOUTWGAPPXHQ-UHFFFAOYSA-N 313.441 5.136 10 50 DKCA CCN(Cc1ccccc1)Cc1cc(-c2ccccc2)ccc1O 12038353 YWHOIWQHPNDQON-UHFFFAOYSA-N 317.432 5.081 10 50 DKCA O=C1OC(c2ccccc2)=CC1=C(c1ccccc1)c1ccccc1 4713055 QGSUSCDXHZHXFQ-UHFFFAOYSA-N 324.379 5.086 10 50 DKCA Cc1cc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)ccc1O 18080707 VGKYEIFFSOPYEW-RLJRJAJVSA-N 316.364 6.531 10 50 DKCA O=C1CCCc2c1cc(-c1ccc(Cl)cc1)n2-c1ccccc1 3104712 LZABQGAVOJNWQA-UHFFFAOYSA-N 321.807 5.317 10 50 DKCA CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 1137 WSPOMRSOLSGNFJ-AUWJEWJLSA-N 315.869 5.188 10 50 DKCA world COc1cccc2c1N[C@H](c1ccccc1Cl)[C@@H]1CC=C[C@@H]21 13614526 XDIOQVBBAOZSSL-VFVRVIDISA-N 311.812 5.175 10 50 DKCA CN(C)c1ccc(/N=N/c2nc3ccc(Cl)cc3s2)cc1 5319365 MTVHQZNEVDXDEI-VHEBQXMUSA-N 316.817 5.431 10 50 DKCA C1=C[C@@H]2c3cc(-c4ccccc4)ccc3N[C@@H](c3cccnc3)[C@@H]2C1 8673040 XDRGSACBQCKLIK-MZKRTTBSSA-N 324.427 5.575 10 50 DKCA CC(C)(C)c1ccc2c(c1)C(=O)c1ccc(C(C)(C)C)cc1C2=O 4567032 KJSNKHXDFLXHPS-UHFFFAOYSA-N 320.432 5.057 10 50 DKCA O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1 12375925 NKCPEECGSZPJBV-QURGRASLSA-N 301.349 5.354 10 50 DKCA CCn1c(/N=N/c2c(C)c(C)cc(C)c2C)nc2ccccc21 3876459 MUNOFVDYOVFHBQ-QURGRASLSA-N 306.413 5.705 10 50 DKCA COc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21 4798368 VXUKQQSYGMETLM-RLFYNMQTSA-N 311.812 5.175 10 50 DKCA Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12 4595237 UCKPLOWUGAPCKP-UHFFFAOYSA-N 322.367 5.309 10 50 DKCA Cc1cc(/N=N/c2c(C)cc(N(C)C)cc2C)ccc1[N+](=O)[O-] 4774392 WJHGVNGDIKBTEP-VHEBQXMUSA-N 312.373 5.001 10 50 DKCA C1=C[C@@H]2c3cc(-c4ccccc4)ccc3N[C@@H](c3cccnc3)[C@H]2C1 4168282 XDRGSACBQCKLIK-JTAQYXEDSA-N 324.427 5.575 10 50 DKCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2 169617678 FIZHZANIWBCRQK-SXGZJXTBSA-N 323.823 5.369 10 50 DKCA O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1cccs1 4714265 FSRCOUHFSMPFBE-FMQUCBEESA-N 307.378 5.416 10 50 DKCA CCCCCCc1cc(N=Nc2nccs2)c(O)cc1O 254628856 JXWXHRNDQDRGGP-UHFFFAOYSA-N 305.403 5.093 10 50 DKCA CCCCc1ccc(/N=N/c2ccc(CCCC(=O)O)cc2)cc1 225972670 NZZOOAGSNMPTTQ-QURGRASLSA-N 324.424 5.852 10 50 DKCA Clc1ccc2c(c1Cl)N[C@H](c1ccccn1)[C@@H]1CC=C[C@H]21 4593445 RVLGEBUGZCHUPY-USBNGQNGSA-N 317.219 5.215 10 50 DKCA CCN(CC)c1ccc(/N=N/c2c(Cl)cccc2Cl)cc1 4774737 OCLUTLIVHOXWCL-FMQUCBEESA-N 322.239 6.255 10 50 DKCA C[C@H](CCc1ccc2nc3ccccc3c(N)c2c1)CC(C)(C)C 96026560 CWUNSTOXOGMSHX-OAHLLOKOSA-N 320.480 5.975 10 50 DKCA CCN(CC)c1ccc(/N=N/c2cc(Cl)cc(Cl)c2)cc1 4774732 UMTMMSANBOFNLG-FMQUCBEESA-N 322.239 6.255 10 50 DKCA O=C1CCCc2c1cc(-c1ccccc1)n2-c1ccccc1Cl 3133696 MTRBKZGFBPLNDX-UHFFFAOYSA-N 321.807 5.317 10 50 DKCA CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c2ccccc12 4773279 TYDHNGUGPAPPNO-FMQUCBEESA-N 320.352 5.229 10 50 DKCA O=C1c2ccccc2[C@@H]2[C@@H]3CC=C[C@H]3c3c(ccc4ccccc34)N12 4387616 OQDRJPLQLNJEPD-YVHKJVDXSA-N 323.395 5.215 10 50 DKCA Fc1ccc(-c2nc([C@@H]3CC=CCC3)[nH]c2-c2ccccc2)cc1 469218 DNSIDEPSUKFXCH-QGZVFWFLSA-N 318.395 5.707 10 50 DKCA CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21 31261349 WSPOMRSOLSGNFJ-VGOFMYFVSA-N 315.869 5.188 10 50 DKCA world Oc1ccc(/N=N/c2ccc3c(c2)Cc2ccccc2-3)c(O)c1 100740659 PPZSYIWWKUVZLX-QZQOTICOSA-N 302.333 5.084 10 50 DKCA Clc1ccc2c(c1Cl)N[C@H](c1ccccn1)[C@H]1CC=C[C@H]21 4959630 RVLGEBUGZCHUPY-MMPTUQATSA-N 317.219 5.215 10 50 DKCA CCCCN(C/C=C/c1ccc(N(C)C)cc1)Cc1ccccc1 4980733 UVGSMYUZMUIOJQ-FMIVXFBMSA-N 322.496 5.068 10 50 DKCA CCN(CC)c1cccc(/N=N/c2cccc(N(CC)CC)c2)c1 5250251 AWUXMMAKBGGXBZ-QURGRASLSA-N 324.472 5.794 10 50 DKCA CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)CCCCC2)cc1 2170580 JMCJDEVXPBNXJW-UHFFFAOYSA-N 322.496 5.069 10 50 DKCA COc1cccc2c1N[C@H](c1ccccc1Cl)[C@@H]1CC=C[C@H]21 4798381 XDIOQVBBAOZSSL-JCGVRSQUSA-N 311.812 5.175 10 50 DKCA COc1cccc2c1N[C@H](c1ccccc1Cl)[C@H]1CC=C[C@@H]21 13614523 XDIOQVBBAOZSSL-VBHSOAQHSA-N 311.812 5.175 10 50 DKCA CC(C)c1cc(C(C)C)c(S(=O)(=O)N=[N+]=[N-])c(C(C)C)c1 4290248 AEMWUHCKKDPRSK-UHFFFAOYSA-N 309.435 5.056 10 50 DKCA in-vitro FC(F)(F)c1ccccc1C1Nc2cccc3cccc(c23)N1 135783 UXNHVUYURCRIFB-UHFFFAOYSA-N 314.310 5.395 10 50 DKCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(C)cc1)N2 111442011 YISGJIDDHJWKMA-DBXWQHBBSA-N 303.405 5.024 10 50 DKCA c1ccc(/N=N/C2=NN(c3ccccc3)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 253388575 LNNKPMHPCSEURD-FWMDQSMUSA-N 316.408 5.019 10 50 DKCA Nc1cccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@H]32)c1 4981440 DEQOXOLTNBPZLX-KNKQGSTJSA-N 312.416 5.249 10 50 DKCA O=[N+]([O-])c1ccccc1Nc1c2ccccc2nc2ccccc12 3896840 QEPQNYIXWTVWDP-UHFFFAOYSA-N 315.332 5.040 10 50 DKCA COc1ccc(/N=N/c2nc3ccccc3n2C)c2ccccc12 3876400 OIYNEEUOZLLFSV-QURGRASLSA-N 316.364 5.151 10 50 DKCA O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1 3896841 LOMJUIDZCZPNCP-UHFFFAOYSA-N 315.332 5.040 10 50 DKCA COc1ccc(CNc2ccc(C3CCCCC3)cc2)c(O)c1 2544799 RUQFEMJLVZYEGZ-UHFFFAOYSA-N 311.425 5.061 10 50 DKCA Nc1cccc([C@@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@@H]32)c1 4981437 DEQOXOLTNBPZLX-IPJJNNNSSA-N 312.416 5.249 10 50 DKCA Cc1ccc(-c2ccccc2)n1-c1ccc(Br)cc1 400091 XQFBFCCGGAXUII-UHFFFAOYSA-N 312.210 5.215 10 50 DKCA O=C1c2ccccc2[C@@H]2[C@H]3CC=C[C@@H]3c3c(ccc4ccccc34)N12 4387615 OQDRJPLQLNJEPD-HOIFWPIMSA-N 323.395 5.215 10 50 DKCA Clc1ccc2c(c1Cl)N[C@H](c1ccccn1)[C@H]1CC=C[C@@H]21 13389606 RVLGEBUGZCHUPY-GDLVEWKHSA-N 317.219 5.215 10 50 DKCA Cc1cc(C)c2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 1212497 WVPZWEZBZSDHNJ-FUHIMQAGSA-N 320.392 5.038 10 50 DKCA CCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 3953472 XVEBRLBGCRNIRF-UHFFFAOYSA-N 314.388 5.530 10 50 DKCA O=[N+]([O-])c1ccc(/N=N/c2cc(Cl)c(O)c(Cl)c2)cc1 4582972 RGJVSRRBVKQGLM-FOCLMDBBSA-N 312.112 5.023 10 50 DKCA c1cc(N2CCCCC2)ccc1OC12CC3CC(CC(C3)C1)C2 5420878 NMFLMLJPBJHWSE-UHFFFAOYSA-N 311.469 5.025 10 50 DKCA C1=C[C@@H]2c3cc(-c4ccccc4)ccc3N[C@H](c3cccnc3)[C@H]2C1 16293592 XDRGSACBQCKLIK-SXWKCWPCSA-N 324.427 5.575 10 50 DKCA CCN(Cc1ccccc1)c1ccc(/N=N/c2cc(C)[nH]n2)cc1 6078556 KBMKKLKHTRXQSD-XTQSDGFTSA-N 319.412 5.160 10 50 DKCA Nc1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1 2519593 DPRHTFGUHXGQJP-UHFFFAOYSA-N 322.458 5.517 10 50 DKCA Oc1c(Cl)cc(Cl)cc1CNc1ccc(F)c(Cl)c1 280148 QDVAOILRXGKAKR-UHFFFAOYSA-N 320.578 5.104 10 50 DKCA Cc1cc(C)c2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@@H]21 13632916 WVPZWEZBZSDHNJ-MBOZVWFJSA-N 320.392 5.038 10 50 DKCA CCCCCCC(=O)Oc1ccc(/N=N/c2ccccc2)cc1 71767186 OVBMLPFICFLSIC-QZQOTICOSA-N 310.397 5.978 10 50 DKCA C/C=C/C(=O)Oc1ccc(/N=N/c2ccc(CCCC)cc2)cc1 5671664 KEBFQAVWAMMWRS-AAGVOCFISA-N 322.408 5.926 10 50 DKCA COc1cccc(Cl)c1/N=N/c1c(O)ccc2ccccc12 4419448 CFUWMBRPJNHUND-FMQUCBEESA-N 312.756 5.623 10 50 DKCA Cc1cc(O)c(C(=O)c2ccccc2)cc1/N=N/c1ccccc1 5538676 GBTUPQUCEMHDKN-QURGRASLSA-N 316.360 5.347 10 50 DKCA CCCOc1ccc(N=[N+]([O-])c2ccc(OCCC)cc2)cc1 299888813 YRZFKJUPVCUDMX-UHFFFAOYSA-N 314.385 5.190 10 50 DKCA CCN1C=C/C(=C/C=C2/C=Nc3ccc(C)cc32)c2ccccc21 334157095 MGOUEEJSKUMINX-XFQWXJFMSA-N 312.416 5.532 10 50 DKCA C[C@@H](CCc1ccc2nc3ccccc3c(N)c2c1)CC(C)(C)C 96026559 CWUNSTOXOGMSHX-HNNXBMFYSA-N 320.480 5.975 10 50 DKCA CCN1C=CC(=CC=C2C=Nc3ccc(C)cc32)c2ccccc21 1857525200 MGOUEEJSKUMINX-UHFFFAOYSA-N 312.416 5.532 10 50 DKCA c1ccc(/N=N/C2=NN(c3ccccc3)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 253388577 LNNKPMHPCSEURD-ZGWIBDGDSA-N 316.408 5.019 10 50 DKCA Nc1cccc([C@@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@H]32)c1 4981447 DEQOXOLTNBPZLX-JQVVWYNYSA-N 312.416 5.249 10 50 DKCA Clc1cc(Cl)c2c(c1)N[C@H](c1cccnc1)[C@H]1CC=C[C@H]21 4450145 JPZNMCAOCWWHDQ-GDZNZVCISA-N 317.219 5.215 10 50 DKCA CCN(CC)c1ccc(/C=C/c2nc3ccccc3s2)cc1 4998815 MMIOHWUCIPXLNA-SDNWHVSQSA-N 308.450 5.313 10 50 DKCA Oc1ccc(-c2ccccc2)cc1CNCc1cccc(Cl)c1 14991349 JBAQUFJOWQCHKJ-UHFFFAOYSA-N 323.823 5.002 10 50 DKCA CC(C)(C)c1cc(CN2CCCCCC2)c(O)c(C(C)(C)C)c1 6305154 WFSPWUYZBSOXDB-UHFFFAOYSA-N 317.517 5.363 10 50 DKCA Cc1cc([N+](=O)[O-])ccc1/N=N/c1c(C)cc(N(C)C)cc1C 4774342 OBBSSCLTWFDINF-VHEBQXMUSA-N 312.373 5.001 10 50 DKCA CC(C)(C)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 1740244 LTCCYFKOIWHOAB-UHFFFAOYSA-N 302.421 5.674 10 50 DKCA COc1cc(/N=N/c2ccc(C)cc2[N+](=O)[O-])c(C)cc1[N+]#N 6070708 MNGIEBPLECQOJF-VHEBQXMUSA-N 312.309 5.120 10 50 DKCA Clc1cc(Cl)c2c(c1)N[C@H](c1cccnc1)[C@H]1CC=C[C@@H]21 12630741 JPZNMCAOCWWHDQ-IIYDPXPESA-N 317.219 5.215 10 50 DKCA Nc1nc(-c2ccc(Cl)cc2)c(/N=N\c2ccccc2)s1 4088284 BICCETQETJTRJN-VXPUYCOJSA-N 314.801 5.461 10 50 DKCA Cc1ccc(-c2cc3nc4ccccc4nc3c3ccccc23)cc1 5746712 MNWUIZOMYMTFMP-UHFFFAOYSA-N 320.395 5.912 10 50 DKCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2 12380174 QRRCLHGSZFNJEH-MBOZVWFJSA-N 323.823 5.369 10 50 DKCA Cc1ccccc1/N=N/c1ccc(NC(=O)c2ccco2)c(C)c1 100288410 RDQWQMVBBQKHGH-QURGRASLSA-N 319.364 5.564 10 50 DKCA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](N=[N+]=[N-])CC[C@@]43C)[C@H]1CCC2=O 252695232 WRRHJVBXSKFWKX-AHWGMODPSA-N 315.461 5.277 10 50 DKCA biogenic c1ccc(-c2ccc(C3Nc4cccc5cccc(c45)N3)cc2)cc1 1730418 QKEKAVLXAZODAJ-UHFFFAOYSA-N 322.411 6.043 10 50 DKCA Oc1c(/N=N/c2ccc3cccc(O)c3n2)ccc2ccccc12 3878353 MJHPUUCTKLEUEN-QURGRASLSA-N 315.332 5.215 10 50 DKCA Clc1ccc(/N=N/Nc2ccc(Br)cc2)cc1 5005307 IUEZHQPRQYVMEW-UHFFFAOYSA-N 310.582 5.213 10 50 DKCA CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])c3ccccc23)cc1 4773280 VOSGNALGSGFEIO-FMQUCBEESA-N 320.352 5.229 10 50 DKCA COc1cccc(Nc2c3ccccc3nc3ccccc23)c1 3953779 KGQXALVHBONKAL-UHFFFAOYSA-N 300.361 5.140 10 50 DKCA Cc1ccc2ncccc2c1/N=N/c1ccc(N)c2ccccc12 71767002 HAFJRSYKGKLVJD-WCWDXBQESA-N 312.376 5.694 10 50 DKCA CCCOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1 2083061 MMRRPWNQAXAJLW-UHFFFAOYSA-N 304.393 5.165 10 50 DKCA O=C1c2ccccc2[C@@H]2[C@H]3CC=C[C@H]3c3c(ccc4ccccc34)N12 4387614 OQDRJPLQLNJEPD-JLHGSKIFSA-N 323.395 5.215 10 50 DKCA Cc1cc(C)c2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21 4854859 WVPZWEZBZSDHNJ-ABSDTBQOSA-N 320.392 5.038 10 50 DKCA Cc1ccc(N/N=N/c2ccc(Br)cc2)cc1C 4956554 GAPTXIYLOQDZRX-UHFFFAOYSA-N 304.191 5.177 10 50 DKCA c1ccc(/N=N/C2=NN(c3ccccc3)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1 253388576 LNNKPMHPCSEURD-XKGYBWEASA-N 316.408 5.019 10 50 DKCA O=C1CCCc2c1cc(-c1ccccc1)n2-c1cccc(Cl)c1 3133698 HIBLLIRACVDFGT-UHFFFAOYSA-N 321.807 5.317 10 50 DKCA O=[N+]([O-])c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1 3861501 YFVXLROHJBSEDW-QZQOTICOSA-N 318.336 5.754 10 50 DKCA Oc1ccc(N=Nc2ccc(N=Nc3ccccc3)cc2)cc1 254751075 RTZYVAQWQXPIAC-UHFFFAOYSA-N 302.337 6.223 10 50 DKCA Clc1ccc2c(c1Cl)N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21 13389607 RVLGEBUGZCHUPY-UVWXRNBGSA-N 317.219 5.215 10 50 DKCA Cc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1C 4578620 HGGCZYNOLFILLN-UHFFFAOYSA-N 308.384 5.706 10 50 DKCA Nc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 613257 TVPOAMZXNROFNI-UHFFFAOYSA-N 317.417 5.289 10 50 DKCA c1ccc(/N=N/C2=NN(c3ccccc3)[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 253388574 LNNKPMHPCSEURD-DMNRLESOSA-N 316.408 5.019 10 50 DKCA Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1 100007537 ZLFVRXUOSPRRKQ-VHEBQXMUSA-N 307.309 5.177 10 50 DKCA in-vitro O=[N+]([O-])c1cccc(N/N=N/c2ccc(Cl)c(Cl)c2)c1 4951259 YZYTULFHARYVFN-UHFFFAOYSA-N 311.128 5.012 10 50 DKCA O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1 4015369 PAOOQRRWBZDBPN-UHFFFAOYSA-N 315.332 5.040 10 50 DKCA Cc1[nH]c2ccccc2c1/C=C/C1=[N+](C)c2ccccc2C1(C)C 5767805 HGBBCDZXYIAFHO-UHFFFAOYSA-O 315.440 5.196 10 50 DKCA O=C1c2ccccc2[C@@H]2[C@@H]3CC=C[C@@H]3c3c(ccc4ccccc34)N12 4387617 OQDRJPLQLNJEPD-JKSBSHDWSA-N 323.395 5.215 10 50 DKCA Clc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 4754976 MSDVTBGXQPFHBI-UHFFFAOYSA-N 314.775 5.743 10 50 DKCA Cc1cc(C)c2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21 264153 WVPZWEZBZSDHNJ-SQGPQFPESA-N 320.392 5.038 10 50 DKCA CN(C)c1ccc([C@H]2C=Cc3c(ccc4ccccc34)N2)cc1 2173275 NYTQUUXZEAOWCT-HXUWFJFHSA-N 300.405 5.086 10 50 DKCA FC(F)(F)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 232254 NNESIWUNPNCERG-UHFFFAOYSA-N 314.310 5.395 10 50 DKCA Clc1cc(Cl)c2c(c1)N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21 616964 JPZNMCAOCWWHDQ-OGHNNQOOSA-N 317.219 5.215 10 50 DKCA CN(C)c1ccc([C@@H]2C=Cc3c(ccc4ccccc34)N2)cc1 2173277 NYTQUUXZEAOWCT-FQEVSTJZSA-N 300.405 5.086 10 50 DKCA CCCCc1ccc(/N=N/c2ccc(OC(=O)CCC)cc2)cc1 5671665 HPFPBDOBXXULKI-QURGRASLSA-N 324.424 6.150 10 50 DKCA COc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@@H]21 179777 VXUKQQSYGMETLM-RVKKMQEKSA-N 311.812 5.175 10 50 DKCA CC(C(=S)c1ccccc1)=C1Sc2ccccc2S1 348857 WOUYXOGOVRBHKM-UHFFFAOYSA-N 300.473 5.534 10 50 DKCA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](N=[N+]=[N-])CC[C@@]43C)[C@H]1CCC2=O 252695233 WRRHJVBXSKFWKX-DQPZPLTKSA-N 315.461 5.277 10 50 DKCA biogenic COc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@@H]21 13614511 VXUKQQSYGMETLM-IIDMSEBBSA-N 311.812 5.175 10 50 DKCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C)cc1)N2 101956085 YISGJIDDHJWKMA-LVCYWYKZSA-N 303.405 5.024 10 50 DKCA COc1cccc2c1N[C@H](c1ccccc1Cl)[C@H]1CC=C[C@H]21 4798377 XDIOQVBBAOZSSL-LXIYXOSZSA-N 311.812 5.175 10 50 DKCA Clc1ccc(C2Nc3cccc4cccc(c34)N2)c(Cl)c1 135791 KHRZAHRDWDBISW-UHFFFAOYSA-N 315.203 5.683 10 50 DKCA Cc1ccc2cc(C3=C/C(=C/c4cccs4)C(=O)O3)ccc2c1 434165 AAQXQPIMIZSOSC-BOPFTXTBSA-N 318.397 5.191 10 50 DKCA C1=C[C@@H]2c3cc(-c4ccccc4)ccc3N[C@H](c3cccnc3)[C@@H]2C1 16293588 XDRGSACBQCKLIK-MIZPHKNDSA-N 324.427 5.575 10 50 DKCA c1ccc2cc(Nc3c4ccccc4nc4ccccc34)ccc2c1 3953483 GHZUDPYZBCVLAV-UHFFFAOYSA-N 320.395 6.285 10 50 DKCA Clc1ccccc1/N=N/Nc1ccccc1Br 4997141 ZANLVRKLYGUKTO-UHFFFAOYSA-N 310.582 5.213 10 50 DKCA Cc1nc(Nc2c3ccccc3nc3ccccc23)sc1C 9089918 OPPJLZNJJZMKBK-UHFFFAOYSA-N 305.406 5.205 10 50 DKCA CCN(CC)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 2474864 LIZNKYZBJLWGDJ-UHFFFAOYSA-N 317.436 5.222 10 50 DKCA biogenic Clc1cc(Cl)c2c(c1)N[C@H](c1cccnc1)[C@@H]1CC=C[C@@H]21 12630744 JPZNMCAOCWWHDQ-PBFPGSCMSA-N 317.219 5.215 10 50 DKCA O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12 1506669 OLUDUXWVPIEHDA-UHFFFAOYSA-N 313.356 5.200 10 50 DKCA in-vivo O=C1CCCc2c1cc(-c1ccccc1)n2-c1ccc(Cl)cc1 3133697 IEULXVGRKYJQBE-UHFFFAOYSA-N 321.807 5.317 10 50 DKCA Nc1ccc(/N=N/c2nc3ccccc3s2)c2ccccc12 71766994 PMBAOMJCGKRMGH-QZQOTICOSA-N 304.378 5.447 10 50 DKCA Oc1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@H]32)cc1 5073449 FKDPHIMUUUUBNE-KNKQGSTJSA-N 313.400 5.372 10 50 DKCA Oc1ccc([C@@H]2Nc3ccc4ccccc4c3[C@H]3C=CC[C@H]32)cc1 2940048 FKDPHIMUUUUBNE-JQVVWYNYSA-N 313.400 5.372 10 50 DKCA CCN(CC)Cc1cc(C(C)(C)C)cc(-c2ccccc2)c1O 1706301 XAPKJTOWVOTWGP-UHFFFAOYSA-N 311.469 5.199 10 50 DKCA Cc1cc(O)c(Cn2c3ccccc3c3ccccc32)cc1C 2493968 NVTCQUKQQIACKY-UHFFFAOYSA-N 301.389 5.165 10 50 DKCA Cc1ccc(COc2cccc(/N=N\Nc3ccccc3)c2)cc1 43763941 IIMUSUUZQSGKFF-UHFFFAOYSA-N 317.392 5.685 10 50 DKCA Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 111285 NVVAZFXYMGPKBC-UHFFFAOYSA-N 321.220 5.099 10 50 DKCA