smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)c1cc(Cc2ccc(OCc3ccccc3)c(N(C)C)c2)ccc1OCc1ccccc1 217047144 FJWUVBAWPUDCCF-UHFFFAOYSA-N 466.625 6.567 70 50 JKIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OC(C)C)c2)CC(=O)O4)cc1O 217927436 POPQUQABUXFEBG-SFHVURJKSA-N 488.492 5.108 70 50 JKIA biogenic FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl 169746958 PISDRBMXQBSCIP-UHFFFAOYSA-N 481.539 6.771 70 50 JKIA in-vitro O=C(CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)cccc1F 97973109 UVKRJTSPLZDUFT-UHFFFAOYSA-N 480.376 6.292 70 50 JKIA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]32)C1 253514197 MCIVSCZCJRGEJR-JAYAMIOFSA-N 462.530 5.241 70 50 JKIA O=C(Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1)c1ccc(Cl)nc1Cl 218053054 NNSHSWMBPQIVTG-WMLDXEAASA-N 451.423 5.392 70 50 JKIA biogenic c1ccc(-c2cccc([SiH](c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)c2)cc1 169818042 NEHXXDPKNPEBFT-UHFFFAOYSA-N 488.706 6.936 70 50 JKIA CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1cccc(S(=O)(=O)F)c1 100969917 JHVQLBWZKZWRSU-UHFFFAOYSA-N 477.708 6.447 70 50 JKIA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccc2ncccc12 217910629 NAXYQHZRZFXOAY-NDEPHWFRSA-N 490.563 5.549 70 50 JKIA biogenic Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](c4nc5ccccc5n4C)C(C)C)c(C)c3cc12 217758983 KOHYGFFXQPINOO-DEOSSOPVSA-N 471.557 5.407 70 50 JKIA biogenic COc1ccc([C@H]2[C@@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1 218415381 LEDAUFLAVSJKKL-QKDODKLFSA-N 496.611 5.386 70 50 JKIA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C(C)C)cc2)o1 217647492 SQMKNLYWAQEXFR-HSZRJFAPSA-N 470.569 5.365 70 50 JKIA biogenic CCCCCCCCCCCCCCCCCCNc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-] 101017458 CJKNQFZIIDDJKQ-UHFFFAOYSA-N 489.122 8.196 70 50 JKIA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2cc[nH]c2c1 217862237 ZWMWJLHIHNJXCR-MHZLTWQESA-N 478.552 5.482 70 50 JKIA biogenic C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F 71788063 CJXZXBGKOSXBFR-NSHDSACASA-N 477.385 5.215 70 50 JKIA in-vitro CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1S(=O)(=O)Cl 100858147 CMEPMTUFLQRHDO-UHFFFAOYSA-N 461.064 7.172 70 50 JKIA CC(C)c1nc2cc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)ccc2[nH]1 217777821 KBVGDVNXJVVIEG-HHHXNRCGSA-N 493.567 5.220 70 50 JKIA biogenic CC(C)[C@@H]1N(Cc2cccc3ccccc23)B(c2ccccc2)OC1(c1ccccc1)c1ccccc1 196343616 KMDAQDQUTLTEPL-XIFFEERXSA-N 481.448 7.036 70 50 JKIA CSC1=NC(c2ccccc2)=NC(=S)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 409415931 SNZYGQHINKZSSX-UHFFFAOYSA-N 494.625 5.702 70 50 JKIA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(OS(=O)(=O)C(F)(F)F)[C@@]4(C)CC[C@H]32)C1 245189501 MCIVSCZCJRGEJR-ZBGUWCLVSA-N 462.530 5.241 70 50 JKIA S=C1OC(/C=C/c2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1 100685876 YXAJSNQUWLHUKA-QURGRASLSA-N 463.542 5.580 70 50 JKIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(C(C)C)cc2)CC(=O)O4)cc1O 217627662 OAFHQYAQXRKAHM-SFHVURJKSA-N 472.493 5.444 70 50 JKIA biogenic N#CC(C(=S)NC(=O)c1ccc(Cl)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 100660218 FIWHAHTUYHZSBX-UHFFFAOYSA-N 498.975 5.087 70 50 JKIA O=C(Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1)c1ccc(-c2ccccc2)cc1 218031880 DUSAUIXVKYWMGJ-AZGAKELHSA-N 457.643 6.358 70 50 JKIA biogenic COc1ccc(C(=O)c2cc3cccnc3s2)cc1NC(=O)c1ccc(Cl)nc1Cl 218340665 JLIKWNATIPJEEW-UHFFFAOYSA-N 458.326 5.490 70 50 JKIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccccc2OC(C)C)CC(=O)O4)cc1O 217740920 SIGNMSSLSBPXKD-KRWDZBQOSA-N 488.492 5.108 70 50 JKIA biogenic O=C(Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1)c1ccccc1-c1ccccc1 218093050 IIIBMQKFNYJJTL-BKMJKUGQSA-N 457.643 6.358 70 50 JKIA biogenic CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)F)cc1C(=O)O 100853182 GRUKLOFHPPMCSV-UHFFFAOYSA-N 460.677 7.616 70 50 JKIA COc1ccc(-c2n[nH]cc2[C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1 217976163 BFFBTKZXTKZCCE-IBGZPJMESA-N 458.514 5.194 70 50 JKIA biogenic CC(C)[SiH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C 170170652 VIGKXSZWCIUYJE-UHFFFAOYSA-N 462.366 7.162 70 50 JKIA O=[N+]([O-])c1ccc2c(c1)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2 100337916 UAYDJOMFMRSNNV-UHFFFAOYSA-N 471.496 6.138 70 50 JKIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccccc1OCCc1ccccc1)CC(=O)O2 217834914 RJUUFZDIJDCCIB-FQEVSTJZSA-N 484.504 5.072 70 50 JKIA biogenic CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 1772572854 TWKWEBMGDALHPN-UHFFFAOYSA-N 472.541 5.797 70 50 JKIA Cc1ccc(C2=NC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C(=S)S2)cc1 100855300 ZZFZQXOXEQYQSG-UHFFFAOYSA-N 467.599 5.940 70 50 JKIA c1ccc(-c2ccccc2[SiH](c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)cc1 169815807 XODHILVNLKDKIK-UHFFFAOYSA-N 488.706 6.936 70 50 JKIA Cc1cc(OCC(=O)Nc2ccc(SC[C@@H]3CCCN4CCCC[C@H]34)nc2)ccc1Cl 217999473 TVCYFGCFIIJIEO-PGRDOPGGSA-N 460.043 5.418 70 50 JKIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(Cl)c2F)CC(=O)O4)cc1O 217830653 ATVMZFSFGHRHAP-CYBMUJFWSA-N 482.847 5.113 70 50 JKIA biogenic COc1ccc([C@@H]2[C@@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1 218415297 LEDAUFLAVSJKKL-GMQQYTKMSA-N 496.611 5.386 70 50 JKIA Cc1ccc(C2=NC(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C(=S)O2)cc1 136734895 AWTYWPDJTZRJTJ-UHFFFAOYSA-N 451.531 5.223 70 50 JKIA CCCCSC1=NC(C)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 334156972 HMHZVWNMGFNAHP-UHFFFAOYSA-N 458.567 5.043 70 50 JKIA CCCCOc1ccccc1B(c1ccccc1OCCCC)c1ccccc1OCCCC 169821893 IXJZWMYMSUSHJN-UHFFFAOYSA-N 458.451 5.740 70 50 JKIA O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Oc1ccccc1[C@H]1CC(c3ccc(Cl)cc3)=NN12 217617517 PWXQWXHMGJROQV-POURPWNDSA-N 491.978 6.283 70 50 JKIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccccc2OC(C)C)CC(=O)O4)cc1O 217740830 SIGNMSSLSBPXKD-QGZVFWFLSA-N 488.492 5.108 70 50 JKIA biogenic O=C(Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1)c1cccc(Br)c1 218108422 NTURTFMAEAAXJK-FXAWDEMLSA-N 460.441 5.453 70 50 JKIA biogenic C[SiH](c1c(Cl)c(Cl)nc(Cl)c1Cl)c1c(Cl)c(Cl)nc(Cl)c1Cl 169818508 GCGNXSZMUHPIOF-UHFFFAOYSA-N 475.877 5.675 70 50 JKIA COC1=CC=CC(=Pc2cc(C)cc(C)c2)C1=C1C(OC)=CC=CC1=Pc1cc(C)cc(C)c1 2332241346 QRGKTEUOMONYPM-UHFFFAOYSA-N 484.516 6.605 70 50 JKIA CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)O 100858149 SAXDIJQWPPGCRJ-UHFFFAOYSA-N 461.064 7.172 70 50 JKIA CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1C(=O)Cl 101016670 ZNLPDKJASGHDSQ-UHFFFAOYSA-N 463.055 7.584 70 50 JKIA COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(C(C)C)cc2)CC(=O)O4)cc1O 217627583 OAFHQYAQXRKAHM-GOSISDBHSA-N 472.493 5.444 70 50 JKIA biogenic Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@H](c4nc5ccccc5n4C)C(C)C)c(C)c3cc12 217827602 RGONSIHVWWLAEH-VWLOTQADSA-N 485.584 5.797 70 50 JKIA biogenic COC(=O)c1ccc(-c2ccc([C@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)o2)cc1 218020982 AOQFUEFWUIWNEL-HXUWFJFHSA-N 486.520 5.842 70 50 JKIA biogenic CC1=NC(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(SCc2ccccc2)=N1 97950516 KXIDSLVWMMTSMC-UHFFFAOYSA-N 492.584 5.443 70 50 JKIA CC(C)[C@H](NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1nc2ccccc2n1C 217856514 XPWBHWJNZHEVHB-NDEPHWFRSA-N 481.552 5.239 70 50 JKIA biogenic Cc1cc(O)cc2c1[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@@H](c4ccccc4)NC(=S)N[C@]13O2 217721557 OSMMFDTVBGGXAE-SBPKXREESA-N 456.611 5.557 70 50 JKIA C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F 60291100 CJXZXBGKOSXBFR-LLVKDONJSA-N 477.385 5.215 70 50 JKIA in-vitro S=C1OC(Cc2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1 334157791 GSMNYERTGFRKAB-UHFFFAOYSA-N 451.531 5.109 70 50 JKIA COc1ccc(-c2coc3ccc(OCC(=O)N4CCc5cc(OC)c(OC)cc5C4)cc23)cc1 217766586 IOEWWUYCSGVJHZ-UHFFFAOYSA-N 473.525 5.089 70 50 JKIA biogenic S=C1NC(c2ccc(Cl)cc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1 100660223 LZXNGQXUOXYKCD-UHFFFAOYSA-N 470.965 5.141 70 50 JKIA c1ccc(C(O[SiH](OC(c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)cc1 169817522 ZSMHLXHVYMTEHL-UHFFFAOYSA-N 472.660 6.727 70 50 JKIA COc1ccc([C@@H]2[C@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1 218415465 LEDAUFLAVSJKKL-OYUWMTPXSA-N 496.611 5.386 70 50 JKIA CC1(CCC[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2O[Si](C)(C)C(C)(C)C)OCCO1 169833751 UJCIIGUYIFSMMK-HOCLYGCPSA-N 474.614 5.080 70 50 JKIA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC=C(OS(=O)(=O)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1 253514199 MCIVSCZCJRGEJR-QWSDNZPMSA-N 462.530 5.241 70 50 JKIA CCCCCCCCCC[SiH](CCCCCCCCCC)CCCCCCCCCC 169818335 UBOKAQVLIKXDOL-UHFFFAOYSA-N 452.928 11.636 70 50 JKIA CC(C)Oc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c21 217761220 MSDRTRNIKFWFIC-GOSISDBHSA-N 458.466 5.099 70 50 JKIA biogenic CCSC1=NC(c2ccccc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 169712366 KKDHFMVYANDPLY-UHFFFAOYSA-N 492.584 5.292 70 50 JKIA CSC1=NC(c2ccc(C)cc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 102584378 QDBWFUNAQTUBJB-UHFFFAOYSA-N 492.584 5.210 70 50 JKIA Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C(C)C)cc2)o1 217647576 SQMKNLYWAQEXFR-QHCPKHFHSA-N 470.569 5.365 70 50 JKIA biogenic O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1 100290974 DWGGRGXGYGGBIE-UHFFFAOYSA-N 471.540 6.148 70 50 JKIA CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)F)cc1[N+](=O)[O-] 101014086 MCUXPXOMIMTEGN-UHFFFAOYSA-N 493.663 6.508 70 50 JKIA CN(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OCC1c2ccccc2-c2ccccc21 60272201 PJYXJFOLTCMMLK-UHFFFAOYSA-N 477.385 5.168 70 50 JKIA in-vitro Cc1c(CC(=O)N2CCCC[C@H]2c2cccnc2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 218033856 AKOLOFUWAXXMFD-MHZLTWQESA-N 492.575 6.514 70 50 JKIA biogenic CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1[N+](=O)[O-] 101015882 HYOVWVAMSLMGAF-UHFFFAOYSA-N 473.651 7.893 70 50 JKIA COc1ccc(/C=C/C(=O)Nc2ccc(SC[C@@H]3CCCN4CCCC[C@H]34)nc2)c(OC)c1 218122121 NVDHITYOGGUYRQ-UZYWOGEQSA-N 467.635 5.107 70 50 JKIA biogenic CC(C)c1nc2cc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)ccc2[nH]1 217777908 KBVGDVNXJVVIEG-MHZLTWQESA-N 493.567 5.220 70 50 JKIA biogenic COC1=CC=CC(=Pc2ccc(C)cc2)C1=C1C(OC)=CC=CC1=Pc1ccc(C)cc1 2332241344 GOSUDUKYHLBRRN-UHFFFAOYSA-N 456.462 5.988 70 50 JKIA COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1 218008604 OQPRHOIBMJCLIN-JOCHJYFZSA-N 499.563 5.414 70 50 JKIA biogenic CC(C)C[C@H](CC(=O)NCc1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 217947373 QLZUMVHMWIJRBY-OAQYLSRUSA-N 471.553 5.707 70 50 JKIA biogenic S=C1SC(c2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1 169714705 KIQSVKKPSJTKLR-UHFFFAOYSA-N 453.572 5.631 70 50 JKIA CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)F)cc1C(=O)O 100858204 PBBZYDKBAZHQGV-UHFFFAOYSA-N 492.675 6.298 70 50 JKIA CCCCCCCCCCCCCCCCNS(=O)(=O)c1cccc(S(=O)(=O)F)c1 100969947 VBBIYHGNXKQDEZ-UHFFFAOYSA-N 463.681 6.104 70 50 JKIA COc1ccc([C@H]2[C@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1 218415559 LEDAUFLAVSJKKL-VJGNERBWSA-N 496.611 5.386 70 50 JKIA N#CC(C1=NC(=O)/C(=C\c2ccccc2)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 102302960 FKWMCTBTXMIIGW-SGWCAAJKSA-N 488.552 5.389 70 50 JKIA COc1ccc([C@@H](NC(=O)Cc2c(C)nc3ccccc3c2-c2ccccc2)c2nccn2C)cc1 216913875 ORGRSLWPILDNNI-GDLZYMKVSA-N 476.580 5.401 70 50 JKIA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1ccc2cc[nH]c2c1 217862144 ZWMWJLHIHNJXCR-HHHXNRCGSA-N 478.552 5.482 70 50 JKIA biogenic COC(=O)c1ccc(-c2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)OC3(CCCCC3)CC5=O)o2)cc1 218020903 AOQFUEFWUIWNEL-FQEVSTJZSA-N 486.520 5.842 70 50 JKIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC(=O)O2 218120496 GGGGPPZTRVLKJU-MRXNPFEDSA-N 492.568 5.751 70 50 JKIA biogenic COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nc(-c3ccncc3)cs1)C(=O)OC2 217873529 SVRWPCOTHJHQGP-PJQLUOCWSA-N 493.585 5.109 70 50 JKIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(OC(C)C)c2)CC(=O)O4)cc1O 217927364 POPQUQABUXFEBG-GOSISDBHSA-N 488.492 5.108 70 50 JKIA biogenic COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nc(-c3ccccn3)cs1)C(=O)OC2 217708365 PRNFBBBBDGBYFT-OVCLIPMQSA-N 493.585 5.109 70 50 JKIA biogenic CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 217204624 CNHACNVJEKRLHF-FBALKPGGSA-N 455.683 5.761 70 50 JKIA COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H](c1nc2ccccc2n1C(C)C)C(C)C 217750734 SEFMTAFRQDCOKJ-MHZLTWQESA-N 475.589 5.487 70 50 JKIA biogenic O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 218040240 HKHQIUYSEVAHSG-QFIPXVFZSA-N 469.537 5.770 70 50 JKIA biogenic CCSC1=NC(c2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1 100733113 HDQBGECDOFOLLI-UHFFFAOYSA-N 464.574 5.722 70 50 JKIA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OC(C)C)cc2)o1 217850779 RKDDQLOTPKXKAL-HSZRJFAPSA-N 486.568 5.029 70 50 JKIA biogenic S=C1OC(c2ccccc2Cl)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1 334156924 KUVQIVMJLZBMKG-UHFFFAOYSA-N 471.949 5.568 70 50 JKIA CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)F)cc1N 101014048 RTWAMODQXPBBLM-UHFFFAOYSA-N 463.681 6.182 70 50 JKIA COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1cccc(Br)c1)C(=O)OC2 217605861 RUMAVJIXPGROTD-RIYZIHGNSA-N 488.378 5.353 70 50 JKIA biogenic CCCCCCCCCCCCCCCCN1C(=O)CS/C1=N/c1ccc(S(=O)(=O)F)cc1 102313154 FJFHRQZPZPTVDG-IMVLJIQESA-N 498.730 7.389 70 50 JKIA CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c21 217761135 MSDRTRNIKFWFIC-SFHVURJKSA-N 458.466 5.099 70 50 JKIA biogenic Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OC(C)C)cc2)o1 217850702 RKDDQLOTPKXKAL-QHCPKHFHSA-N 486.568 5.029 70 50 JKIA biogenic CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC=C(OS(=O)(=O)C(F)(F)F)[C@@]4(C)CC[C@H]32)C1 253514195 MCIVSCZCJRGEJR-FJEWGBTGSA-N 462.530 5.241 70 50 JKIA C[Si](Cl)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 169746953 VBDMVWQNRXVEGC-UHFFFAOYSA-N 461.121 6.665 70 50 JKIA COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1 218008520 OQPRHOIBMJCLIN-QFIPXVFZSA-N 499.563 5.414 70 50 JKIA biogenic O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1 217730576 JZNSHSOKIWJMSS-AFXVXQJMSA-N 451.353 5.055 70 50 JKIA CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1S(=O)(=O)Cl 101015773 GICSECMUVQHCOV-UHFFFAOYSA-N 475.091 7.261 70 50 JKIA COc1cc(-c2coc3ccc(OCc4ccc(C(=O)OC(C)C)o4)cc23)cc(OC)c1OC 217789739 AXCNVJQNQYTOJC-UHFFFAOYSA-N 466.486 5.863 70 50 JKIA biogenic CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C/C=C\CCC(=O)NCCc1c[nH]c2ccc(O)cc12 936069290 PRXMZJYZMPHWIP-DCFBTPTBSA-N 486.700 8.010 70 50 JKIA O=C(CCNC(=O)OCC1c2ccccc2-c2ccccc21)Oc1c(F)c(F)c(F)c(F)c1F 71788098 HKRARRDDNQDLOY-UHFFFAOYSA-N 477.385 5.216 70 50 JKIA in-vitro O=C(CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)cccc1F 97973105 QCEAIUJTXLLHIX-UHFFFAOYSA-N 452.322 5.512 70 50 JKIA O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)Nc1cccc2ncccc12 217910552 NAXYQHZRZFXOAY-MUUNZHRXSA-N 490.563 5.549 70 50 JKIA biogenic O=S(=O)(Cl)c1ccc2ccccc2c1-c1c(S(=O)(=O)Cl)ccc2ccccc12 97976347 LPHLPJZENXUTJT-UHFFFAOYSA-N 451.352 5.515 70 50 JKIA O=C1C[C@H](c2ccccc2OCc2ccccn2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1 218040313 HKHQIUYSEVAHSG-JOCHJYFZSA-N 469.537 5.770 70 50 JKIA biogenic COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(Cl)c2F)CC(=O)O4)cc1O 217830732 ATVMZFSFGHRHAP-ZDUSSCGKSA-N 482.847 5.113 70 50 JKIA biogenic COc1ccc(-c2n[nH]cc2[C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1 217976242 BFFBTKZXTKZCCE-LJQANCHMSA-N 458.514 5.194 70 50 JKIA biogenic CO[Si](CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)(OC)OC 169745020 KSYPNQIBGIOYPZ-UHFFFAOYSA-N 472.523 5.677 70 50 JKIA COc1ccc([C@H](NC(=O)Cc2c(C)nc3ccccc3c2-c2ccccc2)c2nccn2C)cc1 216913902 ORGRSLWPILDNNI-LJAQVGFWSA-N 476.580 5.401 70 50 JKIA COc1cccc2c1O[C@@H](c1ccc(OCc3ccc(Cl)cc3)cc1)N1N=C(c3ccccc3)C[C@@H]21 217617702 BWXAQUCAVYHIDG-FIBWVYCGSA-N 496.994 7.170 70 50 JKIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccccc1OCCc1ccccc1)CC(=O)O2 217834977 RJUUFZDIJDCCIB-HXUWFJFHSA-N 484.504 5.072 70 50 JKIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC(=O)O2 218120404 GGGGPPZTRVLKJU-INIZCTEOSA-N 492.568 5.751 70 50 JKIA biogenic CC(C)C[C@@H](CC(=O)NCc1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 217947461 QLZUMVHMWIJRBY-NRFANRHFSA-N 471.553 5.707 70 50 JKIA biogenic