smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2ccc(Nc3ccccc3)c3ccccc23)cc1 200275602 GFSIETYPJNQZHW-UHFFFAOYSA-N 486.663 6.481 10 30 JKCC CCCCCC(=O)Cc1cc(O)c(O)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2 14654306 BQHHNAPTXQOPBW-UHFFFAOYSA-N 486.517 5.251 10 30 JKCC biogenic Cc1ccc2c(c1)C(c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)OC(c1ccccc1)=N2 140120151 SWIHWGCODNDXPM-UHFFFAOYSA-N 461.609 6.527 10 30 JKCC CCN1C(=O)/C(=C2\C=C3C=C(/C=C4\Sc5ccccc5N4CC)CC[C@H]3CC2)SC1=S 39440155 XXGCQVZWMPWVRZ-FAKOAVFCSA-N 466.697 6.651 10 30 JKCC O=C(Nc1ccc(Nc2cccc(Cl)c2)c2c1C(=O)c1ccccc1C2=O)c1ccccc1 31490301 LGVJWBLKNKRNMY-UHFFFAOYSA-N 452.897 6.111 10 30 JKCC CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2C)c2ccc(N(CC)CC)cc2C)c(C)c1 4272148 OKJSFKIUVDXFMS-UHFFFAOYSA-N 499.787 8.331 10 30 JKCC CCCC[C@@H](CC)CNc1ccc(NC[C@H](CC)CCCC)c2c1C(=O)c1ccccc1C2=O 31516400 ULYAQFDBACQQGC-FGZHOGPDSA-N 462.678 7.719 10 30 JKCC CCCCC1(CNc2ccc(C)c([N+](=O)[O-])c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 8715256 IYGQZUAQYXBVNA-UHFFFAOYSA-N 472.545 5.487 10 30 JKCC CCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 12367827 BPMPFPKLIBPQFD-UHFFFAOYSA-N 472.541 5.024 10 30 JKCC CSC1=NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(C3CCCCC3)cc2)S1 2265279007 TXAMFLXFLBBHBD-UHFFFAOYSA-N 459.640 6.920 10 30 JKCC O=C(C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(Cl)cc1)c1ccccc1 12340817 MQLDYGJCIDTLGN-VWLOTQADSA-N 490.946 6.001 10 30 JKCC CC(C)C1=Cc2ccccc2O[C@@]12C=Cc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc1O2 44710180 WUAHZVGJWCSXNW-UUWRZZSWSA-N 485.627 8.127 10 30 JKCC CCO[C@H]1Cc2cc(cc(O)c2O)Oc2ccc(cc2)CCc2c(O)cccc2Oc2cccc1c2 96341603 FTUOYISYFFOWID-LJAQVGFWSA-N 484.548 6.807 10 30 JKCC CCCCC1(COC(=O)c2ccc(Cl)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 4216002 OZKQTMYKYQGCME-UHFFFAOYSA-N 476.960 5.668 10 30 JKCC in-man O=C(c1cc2ccccc2c(/N=N/c2ccc(Nc3ccccc3)cc2)c1O)N(CCO)CCO 111896049 GSDYPODKQKTVJB-QVIHXGFCSA-N 470.529 5.131 10 30 JKCC CCOc1ccc(Nc2ccc(N[C@H]3C[C@H](C)CC(C)(C)C3)c3c2C(=O)c2ccccc2C3=O)cc1 31391569 MJBSYEWZIOCLRR-FPOVZHCZSA-N 482.624 7.231 10 30 JKCC CCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c(C)c1 31490121 GUGHEWWDBIWUMU-PAMTUDGESA-N 465.579 6.930 10 30 JKCC CCN1/C(=C/C2=CC3=C/C(=C4\C(=O)N(c5ccccc5)N=C4C)CC[C@H]3CC2)Sc2ccccc21 39440158 HTODDHBUXVVCJR-BRJZKVOKSA-N 479.649 7.236 10 30 JKCC O=C1C(=Cc2cc([N+](=O)[O-])ccc2Sc2ccccc2)SC(=S)N1Cc1ccccc1 2265279709 XPYBOPYULGRHHR-UHFFFAOYSA-N 464.593 6.147 10 30 JKCC COc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(C(=O)Nc2ccc3[nH]c(O)nc3c2)cc2ccccc12 111861221 HECMZBWRWWVBJI-QVIHXGFCSA-N 498.455 5.712 10 30 JKCC CCOc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(OCC)cc4)c2C3=O)cc1 31373962 KFNRCTRRWXKEQX-UHFFFAOYSA-N 478.548 6.747 10 30 JKCC CCN(CC)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1 31331467 WKXQCUSZXNBUPZ-UHFFFAOYSA-N 462.681 7.762 10 30 JKCC CCCC[C@H](CC)CNc1ccc2ccccc2c1/N=N/c1ccc(/N=N/c2ccccc2C)cc1C 84403497 HQAXWOAOPDPYHY-YHRHIYDZSA-N 491.683 10.916 10 30 JKCC Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1/N=N/c1c(S(=O)(=O)O)cc2ccccc2c1O 111898119 BUKNNWICSNVVSM-OCOZRVBESA-N 497.554 5.317 10 30 JKCC CCN(CC)c1ccc(N=Nc2c(Br)cc(C(F)(F)F)cc2Br)cc1 252428491 HTQYRRQRHKCEGG-UHFFFAOYSA-N 479.138 7.492 10 30 JKCC CCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 12367828 BMQHMSKSNNLAHE-UHFFFAOYSA-N 491.975 6.060 10 30 JKCC CCCCN(CCCC)c1ccc(C=CC=Cc2cc[n+](CCCCS(=O)(=O)O)cc2)cc1 4262501 AGTMTHJNRMNTDK-UHFFFAOYSA-O 471.687 5.775 10 30 JKCC O=[N+]([O-])c1ccc(/N=N/c2ccc(N(CC[n+]3ccccc3)CC[n+]3ccccc3)cc2)c(Cl)c1 38611812 DNDLUKGHJMBXOW-ZQHSETAFSA-N 488.979 5.445 10 30 JKCC COc1cc2c(c3ccccc13)OC(C)(C)C[C@@H]2Oc1cc2c(cc1C)C(=O)c1ccccc1C2=O 14719331 ZRNIDRKZGMBYBW-MHZLTWQESA-N 478.544 6.613 10 30 JKCC biogenic CCN(CC)c1ccc(C(c2ccc(OC)c(OC)c2)c2ccc(N(CC)CC)cc2C)c(C)c1 31302893 GMCQSPGEAQSJAJ-UHFFFAOYSA-N 474.689 7.193 10 30 JKCC CCCCc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)cc1 27832605 FBGVWUGZXVWYLN-UHFFFAOYSA-N 474.560 6.801 10 30 JKCC CCCCc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(Cl)cc3C)c2O)cc1 38647210 KWRCSJORDFKKLN-QNEJGDQOSA-N 471.988 8.518 10 30 JKCC CC(C)(C)C1=NN=C(C(C)(C)C)CC(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)=C1 98090402 SOLJWCBXDDWHBS-UHFFFAOYSA-N 477.696 8.570 10 30 JKCC CN1c2ncccc2C(C)(C)[C@@H]1/C=C/c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12 218349906 CQANZTKSDJKMRN-NGBZPGHQSA-N 455.605 7.502 10 30 JKCC CC(C)(c1ccccc1)c1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)c2ccccc2)c1 34095882 CZEIGGLJGJHNCD-QNEJGDQOSA-N 479.580 8.368 10 30 JKCC C[C@H]1C[C@@H](Nc2ccc(Nc3ccc(O)cc3)c3c2C(=O)c2ccccc2C3=O)CC(C)(C)C1 38634782 PSBKGZRXQNIMEW-PKOBYXMFSA-N 454.570 6.538 10 30 JKCC COc1ccccc1C1CCN(c2ccc(/C=C/C(=O)NCc3ccccc3)cc2[N+](=O)[O-])CC1 8647813 QPSNZQUSJCHTCN-WYMLVPIESA-N 471.557 5.317 10 30 JKCC COc1cc2c(cc1OCc1ccccc1)[C@H]1Cc3ccc(OCc4ccccc4)c(O)c3CN1CC2 22056815 WGDSNYMMIOETRZ-MUUNZHRXSA-N 493.603 6.214 10 30 JKCC in-vitro CCN(CC)c1ccc([C@]2(c3ccc(N(C)C)cc3N(C)C)OC(=O)c3ccccc32)c(C)c1 111876280 YEWGFFJIKYOBSD-LJAQVGFWSA-N 457.618 5.436 10 30 JKCC O=C1C(=Cc2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1Cl 2265259425 MLRIJSGMROEQAG-UHFFFAOYSA-N 491.059 7.079 10 30 JKCC COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2/N=N/c2cccc(F)c2)cc1OC 8626895 CVMDEKCZUUITQB-SPMBKGGMSA-N 465.525 5.701 10 30 JKCC Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1/N=N/c1cc(Cl)cc(Cl)c1 12369927 VPDQEJKQPOWVDQ-BYYHNAKLSA-N 455.370 7.449 10 30 JKCC Cc1cc(/N=N/c2cccc([N+](C)(C)C)c2)ccc1/N=N/c1ccc(N)c(N)c1/N=N/c1ccccc1 38171525 BUOUMBAJPSOWNG-FDKSEATKSA-N 492.611 8.602 10 30 JKCC C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1OC3(CC=C12)C(=O)c1ccccc1C3=O 13651627 YDDMVFCGNZXICY-LSYYVWMOSA-N 466.512 5.284 10 30 JKCC Cc1ccc(NC(=O)c2cc(O)c(/N=N/c3cc(S(=O)(=O)O)ccc3O)c3ccccc23)c(C)c1 103664791 JZQONTDEAKNNEP-BYYHNAKLSA-N 491.525 5.782 10 30 JKCC O=C(O)c1cc2ccccc2c(/N=N/c2ccc(/N=N/c3ccc(N(CCO)CCO)cc3)cc2)c1O 111394939 MGGBSIKFUGTNBB-DUJDKOHPSA-N 499.527 5.865 10 30 JKCC Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(/N=N/c2cccc3ccccc23)c1N 135964534 JWMYIGGTUGTUFW-JWTBXLROSA-N 496.552 7.235 10 30 JKCC CCC[C@@H](NCCCNc1c2ccccc2nc2ccccc12)Nc1c2ccccc2nc2ccccc12 31983744 WLCUJHHPZNVDNC-HKBQPEDESA-N 499.662 7.719 10 30 JKCC CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(/N=N/c2nc3ccccc3s2)c(C)c1 31393025 QFZFXWNDIVQIAJ-OCEACIFDSA-N 466.588 6.293 10 30 JKCC CCN1/C(=C/C(C)=C\c2sc3ccccc3[n+]2CCCS(=O)(=O)O)Sc2ccccc21 31351171 OUIOLMCBRQVYLW-UHFFFAOYSA-O 473.665 5.344 10 30 JKCC O=C(CCNc1ccc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O)Nc1ccccc1 31331646 BSGWMUMCNMCWCW-UHFFFAOYSA-N 467.569 5.647 10 30 JKCC CC1=Cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2O[C@]12C=Cc1ccccc1O2 38648199 PTXQAQMURVVVMY-JGCGQSQUSA-N 457.573 7.491 10 30 JKCC O=C(NC(=S)Nc1[nH]nc(C2CC2)c1/N=N/c1ccc(Br)cc1)c1ccccc1 8637157 VZCVOBKZOWYYFD-SHHOIMCASA-N 469.368 5.592 10 30 JKCC COc1cc2c(cc1OCc1ccccc1)[C@@H]1Cc3ccc(OCc4ccccc4)c(O)c3CN1CC2 22056820 WGDSNYMMIOETRZ-NDEPHWFRSA-N 493.603 6.214 10 30 JKCC in-vitro O=C1c2ccccc2C(=O)C1(CCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1 31561310 JVGUDAJQTIGWSW-UHFFFAOYSA-N 458.989 5.259 10 30 JKCC O=C1C(=Cc2cc([N+](=O)[O-])ccc2SC2CCCCC2)SC(=S)N1c1ccccc1Cl 2265259438 XOTJXENTPYVVPF-UHFFFAOYSA-N 491.059 7.079 10 30 JKCC CCC[C@H](NCCCNc1c2ccccc2nc2ccccc12)Nc1c2ccccc2nc2ccccc12 31983746 WLCUJHHPZNVDNC-WJOKGBTCSA-N 499.662 7.719 10 30 JKCC C[C@H]1C[C@H](Nc2ccc(Nc3ccc(O)cc3)c3c2C(=O)c2ccccc2C3=O)CC(C)(C)C1 38634779 PSBKGZRXQNIMEW-HKUYNNGSSA-N 454.570 6.538 10 30 JKCC CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1 2004683 LFOIUTFFTRKVSX-UHFFFAOYSA-N 462.575 5.632 10 30 JKCC Cc1ccc(/N=N/[C@H](C(=O)Nc2cccc3ccccc23)C(=O)c2ccccc2)c([N+](=O)[O-])c1 111386739 KOGUUPJGYUKDGX-USTXVIIHSA-N 452.470 6.030 10 30 JKCC CCN1/C(=C/C2=C/C(=C3\C(=O)N(c4ccccc4)N=C3C)C[C@@H](C(N)=O)C2)Sc2ccccc21 39440172 GUIIERPBEPOMTB-RPDNRQQFSA-N 470.598 5.001 10 30 JKCC COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2/N=N/c2cccc(Cl)c2)cc1OC 8626897 KPFMZJQCPJRIIE-SPMBKGGMSA-N 481.980 6.215 10 30 JKCC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1sccc1-n1c(C)ccc1C 3170922 WJLHMFPIGQKHAM-UHFFFAOYSA-N 476.385 7.175 10 30 JKCC CCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3CC)=C2N(C)C)Sc2ccccc21 39440228 ILMWVDOKFDEIES-UHFFFAOYSA-N 486.730 7.231 10 30 JKCC COc1cc2c(c3ccccc13)OC(C)(C)C[C@H]2Oc1cc2c(cc1C)C(=O)c1ccccc1C2=O 14719333 ZRNIDRKZGMBYBW-HHHXNRCGSA-N 478.544 6.613 10 30 JKCC biogenic COc1ccc(N=Nc2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)c([N+](=O)[O-])c1 256159655 MQAMWDWKDQDPIQ-UHFFFAOYSA-N 487.428 6.038 10 30 JKCC CC(C)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)cc1 8648189 NIQNPMUBZBVCAM-FYJGNVAPSA-N 450.541 6.384 10 30 JKCC Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1 2265259430 QALDLSPUJPGXGX-UHFFFAOYSA-N 478.620 6.456 10 30 JKCC O=C1C(=Cc2cc([N+](=O)[O-])ccc2Sc2ccccc2)SC(=S)N1c1ccccc1Cl 2265279528 HETWEABRSWPFPD-UHFFFAOYSA-N 485.011 6.805 10 30 JKCC CCC(=C\c1sc2cc3ccccc3cc2[n+]1CC)/C=C1/Sc2cc3ccccc3cc2N1CC 31319068 DSQIEYUHVDXVHK-UHFFFAOYSA-N 493.721 8.782 10 30 JKCC CC(C)C1=Cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2O[C@@]12C=Cc1ccccc1O2 140461309 WMEULFXUARHGIP-UMSFTDKQSA-N 485.627 8.127 10 30 JKCC O=C1C(=Cc2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1 2265279627 JLDTXLDTEIVFKI-UHFFFAOYSA-N 470.641 6.421 10 30 JKCC COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/c1ccc(OC[C@@H](C)O)cc1 33637797 BDLKFKSMAZMXGH-LFCJIFMFSA-N 484.534 5.841 10 30 JKCC O=[N+]([O-])c1ccc(Nc2ccc(/N=N/c3ccc(O)c(-c4ccccc4)c3)cc2)c([N+](=O)[O-])c1 38611157 AMVDKIZZWFHBMC-CYYJNZCTSA-N 455.430 7.035 10 30 JKCC CC1=Cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2O[C@@]12C=Cc1ccccc1O2 38648197 PTXQAQMURVVVMY-YTTGMZPUSA-N 457.573 7.491 10 30 JKCC COc1cccc2c1O[C@]1(C=C2/C=C2/N(C)c3ccccc3C2(C)C)N(C)c2ccccc2C1(C)C 103756701 QBZJOIWFIOPYOS-AFOHCANTSA-N 478.636 6.906 10 30 JKCC CN(C)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C 39440281 AWWAAUMEAFYIDY-UHFFFAOYSA-N 492.731 7.486 10 30 JKCC O=C1C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2cccnc2)=NN1c1ccccc1 2265279037 DQHTUPKXDWFTGI-UHFFFAOYSA-N 476.380 5.866 10 30 JKCC CCOc1ccc(/N=N/c2cc(OC)c(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)cc1 31333031 OFLKKXQQHQTLJM-OGGGYYITSA-N 470.507 6.180 10 30 JKCC CN(C)c1ccc(C(=C/C=C\C2=[N+](C)c3ccccc3C2(C)C)c2ccc(N(C)C)cc2)cc1 31351347 MJFQCOGUURHDQS-UHFFFAOYSA-N 450.650 6.513 10 30 JKCC C[C@H](c1ccccc1O)N(Cc1ccccc1)C(=S)Nc1c(Cl)cc(Cl)cc1Cl 8616797 DDTMRWGKOAXLHK-CQSZACIVSA-N 465.833 7.313 10 30 JKCC CC1=NN(c2ccccc2)C(=O)/C1=C1/SC(C(=O)c2ccccc2)=NN1c1ccc(Cl)cc1 13465625 REEHMBWYVLACTR-NJNXFGOHSA-N 472.957 5.724 10 30 JKCC Cc1ccc(-c2c(/N=N/c3sc4ccccc4[n+]3CCC(N)=O)c3ccccc3n2C)cc1 38611154 FPQJATQIVMJNGP-UHFFFAOYSA-O 454.579 5.947 10 30 JKCC CCc1ccc(NC(=O)/C=C/c2ccc(N3CCC(c4ccccc4OC)CC3)c([N+](=O)[O-])c2)cc1 8647839 VUFNHMVRXHYIAN-RVDMUPIBSA-N 485.584 6.202 10 30 JKCC CC[C@@H](O)COc1ccc(/N=N/c2cc(C)c(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)cc1 31361529 MDQMOGJFJXLACI-KWUOFKGXSA-N 498.561 6.231 10 30 JKCC C[C@@H]1C[C@@H](Nc2ccc(Nc3ccc(O)cc3)c3c2C(=O)c2ccccc2C3=O)CC(C)(C)C1 38634780 PSBKGZRXQNIMEW-IEBWSBKVSA-N 454.570 6.538 10 30 JKCC CCNc1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC 111407036 DBNNFEUEAYSBCO-QURGRASLSA-N 481.263 5.080 10 30 JKCC COc1ccccc1C1CCN(c2ccc(/C=C/C(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1 8647812 URZIAZPSFMLZNY-WYMLVPIESA-N 457.530 5.639 10 30 JKCC CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1 26937944 FTXKMHUVJHUNHC-UHFFFAOYSA-N 478.574 5.250 10 30 JKCC COc1cc([N+](=O)[O-])ccc1/N=N/c1c(O)c(C(=O)Nc2ccccc2C)cc2ccccc12 263584447 TYEUCORCDSEROT-BYYHNAKLSA-N 456.458 6.438 10 30 JKCC O=C(Nc1ccccc1)c1cc2ccccc2c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O 111896843 IXVZAOJDLOSZQG-OCEACIFDSA-N 457.402 6.030 10 30 JKCC O=C1c2cccc(Nc3ccccc3[N+](=O)[O-])c2C(=O)c2cccc(Nc3ccccc3[N+](=O)[O-])c21 31319681 WOXKBZOCKBHPDR-UHFFFAOYSA-N 480.436 5.766 10 30 JKCC CCN(Cc1ccccc1)c1ccc(/N=N/c2nc3cc(S(=O)(=O)O)ccc3s2)cc1C 38637263 UPLZSUKVPFFJMY-OCEACIFDSA-N 466.588 6.293 10 30 JKCC CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2C)c2ccc(N(CC)CC)cc2C)cc1 31361923 JDEVVVLLEIZNAL-UHFFFAOYSA-N 485.760 8.022 10 30 JKCC CC[C@H](O)COc1ccc(/N=N/c2cc(C)c(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)cc1 31361531 MDQMOGJFJXLACI-DJNZVHAUSA-N 498.561 6.231 10 30 JKCC CC(C)C1=Cc2ccccc2O[C@]12C=Cc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc1O2 44710181 WUAHZVGJWCSXNW-UMSFTDKQSA-N 485.627 8.127 10 30 JKCC CC(C)C1=Cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2O[C@]12C=Cc1ccccc1O2 140461476 WMEULFXUARHGIP-UUWRZZSWSA-N 485.627 8.127 10 30 JKCC O=C1C(=Cc2cc(Sc3ccccc3)ccc2[N+](=O)[O-])SC(=S)N1c1ccccc1Cl 2265259421 IGERMESHMOJQOC-UHFFFAOYSA-N 485.011 6.805 10 30 JKCC O=[N+]([O-])c1cnc(Sc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)s1 12370062 STJUKLCGPTUUSK-UHFFFAOYSA-N 477.527 5.622 10 30 JKCC COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(C(N)=O)ccc3C)c2O)c(C)c1 38653687 PRULGZSPPPDLDT-NVQSTNCTSA-N 468.513 5.937 10 30 JKCC O=[N+]([O-])c1cc(-c2ccc(/N=N/c3ccc(O)cc3)c([N+](=O)[O-])c2)ccc1/N=N/c1ccc(O)cc1 44075879 IJNGMRAUFODTLK-NBHCHVEOSA-N 484.428 7.412 10 30 JKCC O=S(=O)(O)c1cccc2c(/N=N/c3cccc4ccccc34)ccc(Nc3ccccc3)c12 111893514 DZCKHTQXNBNBJR-ZQHSETAFSA-N 453.523 7.399 10 30 JKCC COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2/N=N/c2cccc(Cl)c2)cc1OC 8626898 KPFMZJQCPJRIIE-VHDCPZOCSA-N 481.980 6.215 10 30 JKCC CCOc1ccc(C)cc1/N=N/c1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12 31351443 FYUIEFVEQGWFII-ZDXBJJIESA-N 474.542 7.624 10 30 JKCC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCc1sccc1-n1c(C)ccc1C 3170904 XKCOHVUAWMFEJH-UHFFFAOYSA-N 461.370 6.783 10 30 JKCC CN(C)c1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(N(C)C)cc4)c2C3=O)cc1 31302731 MPORBOAYQHWUMK-UHFFFAOYSA-N 476.580 6.081 10 30 JKCC O=C(C1=NN(c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 8637020 MQLDYGJCIDTLGN-RUZDIDTESA-N 490.946 6.001 10 30 JKCC COc1ccc(Nc2ccc(Nc3ccc(OC)cc3)c3c2C(=O)c2ccccc2C3=O)cc1 31302723 GCKWKXLBKRJDAE-UHFFFAOYSA-N 450.494 5.966 10 30 JKCC CCN(Cc1ccccc1)c1cccc(NC(=O)C/N=N/c2ccc(S(C)(=O)=O)cc2Cl)c1 111417134 OCZYDPDMWMVEFX-BYCLXTJYSA-N 485.009 5.492 10 30 JKCC Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1S(=O)(=O)Nc1ccccc1 38171595 CARXOCMBMQJMNE-OCOZRVBESA-N 497.554 5.317 10 30 JKCC CN(C)c1ccc(C(Cc2ccccc2)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 299754727 MGBXCJGIQJHAJJ-UHFFFAOYSA-N 463.669 6.462 10 30 JKCC COC(=O)Nc1ccc(Nc2ccc(Oc3ccccc3)cc2)c2c1C(=O)c1c(N)ccc(O)c1C2=O 33637011 MYYKTKYFWDMXSC-UHFFFAOYSA-N 495.491 5.464 10 30 JKCC CCOc1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)c3ccccc23)cc1 111469623 CDRDTGZOEUQSFA-NBHCHVEOSA-N 460.515 7.316 10 30 JKCC Cc1ccc(/N=N/[C@@H](C(=O)Nc2cccc3ccccc23)C(=O)c2ccccc2)c([N+](=O)[O-])c1 111386745 KOGUUPJGYUKDGX-RVGLIBJPSA-N 452.470 6.030 10 30 JKCC CCOc1ccc(N=Nc2ccc(N=Nc3cccc(S(=O)(=O)O)c3)c3ccccc23)cc1 256166688 CDRDTGZOEUQSFA-UHFFFAOYSA-N 460.515 7.316 10 30 JKCC CCN1/C(=C/C2=C/C(=C3\C(=O)N(c4ccccc4)N=C3C)C[C@H](C(N)=O)C2)Sc2ccccc21 39440171 GUIIERPBEPOMTB-ZZGAIZEQSA-N 470.598 5.001 10 30 JKCC C[C@@H](c1ccccc1O)N(Cc1ccccc1)C(=S)Nc1c(Cl)cc(Cl)cc1Cl 8616796 DDTMRWGKOAXLHK-AWEZNQCLSA-N 465.833 7.313 10 30 JKCC CCN1C(=O)/C(=C2\C=C3C=C(/C=C4\Sc5ccccc5N4CC)CC[C@@H]3CC2)SC1=S 39440156 XXGCQVZWMPWVRZ-TZGNILNPSA-N 466.697 6.651 10 30 JKCC CC1=Cc2ccccc2O[C@]12C=Cc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc1O2 31334530 ZRJAEUHDMOOYTC-YTTGMZPUSA-N 457.573 7.491 10 30 JKCC CCOc1ccc(Nc2ccc(N[C@H]3C[C@@H](C)CC(C)(C)C3)c3c2C(=O)c2ccccc2C3=O)cc1 31391559 MJBSYEWZIOCLRR-CTNGQTDRSA-N 482.624 7.231 10 30 JKCC CCCCC1(COC(=O)c2ccc(C(C)(C)C)cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 8648689 ZKPJYMXOOXVEMB-UHFFFAOYSA-N 498.623 6.313 10 30 JKCC Cc1ccc(C)n1-c1ccsc1-c1cc2nccc(C=Cc3ccc(Cl)cc3Cl)n2n1 2265279335 AWWMCOZNWYBMCP-UHFFFAOYSA-N 465.409 7.343 10 30 JKCC O=C1C(=CNc2cc(Cl)cc(Cl)c2)C(C(F)(F)F)=NN1c1ccc(OC(F)(F)F)cc1 2265278795 KXVCHYNYUGUXJP-UHFFFAOYSA-N 484.183 6.153 10 30 JKCC Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1 12369432 OFAARLHNCKCFCM-UHFFFAOYSA-N 454.879 7.377 10 30 JKCC Nc1ccc(/N=N/c2ccc(/N=N/c3cccc4ccccc34)c3ccccc23)c2ccccc12 31308488 ZMDMAAJOOWVNAF-XUXOKTBYSA-N 451.533 9.559 10 30 JKCC CCCC[C@H](CC)CNc1ccc(NC[C@H](CC)CCCC)c2c1C(=O)c1ccccc1C2=O 31516392 ULYAQFDBACQQGC-SZPZYZBQSA-N 462.678 7.719 10 30 JKCC Cc1cc(Br)c(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(Br)c1 31361855 GUTWGLKCVAFMPJ-UHFFFAOYSA-N 487.147 5.745 10 30 JKCC CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(-n3nc(C(C)(C)C)cc3C(C)(C)C)cc2)c1C 12369372 WEJLUGHKDPCFEJ-UHFFFAOYSA-N 483.656 7.410 10 30 JKCC CC[C@@H](O)COc1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)cc1C 31490349 RLTRKZCHORAFFY-PGIYLZDKSA-N 498.561 6.231 10 30 JKCC COCCNc1cc(NC(C)=O)c(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Cl 33607101 IEGIWVASZVOXOQ-GHVJWSGMSA-N 471.257 5.242 10 30 JKCC O=[N+]([O-])c1ccc(/N=N/c2ccc(Nc3ccccc3)c3c(S(=O)(=O)O)cccc23)c(Cl)c1 31351794 SLDJZETWBOJOOK-OCEACIFDSA-N 482.905 6.807 10 30 JKCC Cc1cc(Cl)ccc1N=Nc1c(O)c(C(=O)Nc2ccc(Cl)cc2C)cc2ccccc12 1081252316 KWORKYDIARWARF-UHFFFAOYSA-N 464.352 8.137 10 30 JKCC CC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)S1 12340753 NBYPWIVEKAVWGS-NJNXFGOHSA-N 472.957 5.458 10 30 JKCC CC[n+]1c(/C=C(C)/C=C2/Sc3ccccc3N2CCCCS(=O)(=O)O)sc2ccccc21 2512252 ZCJPIQRUDMDSMK-UHFFFAOYSA-O 487.692 5.734 10 30 JKCC O=C1C(=Cc2ccccc2C(F)(F)F)SC(=S)N1N1C(=O)c2cccc3cccc(c23)C1=O 2265276512 PZUVORXORYRKBK-UHFFFAOYSA-N 484.480 5.271 10 30 JKCC Nc1cccc2c1C(=O)c1cccc(Nc3ccc4c5c(cccc35)C(=O)c3ccccc3-4)c1C2=O 31317639 GOIRGOFDFRJVMG-UHFFFAOYSA-N 466.496 6.152 10 30 JKCC Cc1cc(/N=N/c2cccc(C(F)(F)F)c2)ccc1NC(=O)NC(=O)c1c(F)cccc1F 8626729 JIFDPYOSQYLOBW-NVQSTNCTSA-N 462.378 6.669 10 30 JKCC CCN(C(=O)c1ccccc1)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)c(C)c1 38611011 XZVZLEXTMDWIEK-BYYHNAKLSA-N 489.553 6.183 10 30 JKCC Cc1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc(NC(N)=O)c3)cc3ccccc23)c([N+](=O)[O-])c1 38647259 DCXYWOIHDVPNQU-QVIHXGFCSA-N 484.472 5.920 10 30 JKCC Cc1ccc(/N=N/c2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)c([N+](=O)[O-])c1 38609708 MCSXGCZMEPXKIW-CYYJNZCTSA-N 471.429 6.338 10 30 JKCC CC(C)CC1=Cc2ccccc2O[C@@]12C=Cc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc1O2 31560323 HZAVOHHFAYZZPH-PGUFJCEWSA-N 499.654 8.517 10 30 JKCC Cc1ccc2nc(-c3ccc(/N=N/c4ccc(-c5nc6ccc(C)cc6s5)cc4)cc3)sc2c1 31319251 OIWUWXCWLGMXKH-QNEJGDQOSA-N 476.630 9.272 10 30 JKCC CCCCN1/C(=C\C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 95931647 HUQUTQWIPHIGOJ-UHFFFAOYSA-N 499.722 9.037 10 30 JKCC CCO[C@@H]1Cc2cc(cc(O)c2O)Oc2ccc(cc2)CCc2c(O)cccc2Oc2cccc1c2 96341602 FTUOYISYFFOWID-GDLZYMKVSA-N 484.548 6.807 10 30 JKCC Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(O)cc1/N=N\c1ccc(Cl)c(S(=O)(=O)O)c1 110357986 JFYIMTOUBJATMJ-LYJPHZJBSA-N 496.932 7.290 10 30 JKCC CCCC[C@@H](CC)CNc1ccc2ccccc2c1/N=N/c1ccc(/N=N/c2ccccc2C)cc1C 84403496 HQAXWOAOPDPYHY-CXZGISIKSA-N 491.683 10.916 10 30 JKCC COc1ccc(C)cc1/N=N/c1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12 111484854 PUPIANJHUUPLNQ-PAMTUDGESA-N 460.515 7.234 10 30 JKCC COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2/N=N/c2cccc(F)c2)cc1OC 8626896 CVMDEKCZUUITQB-VHDCPZOCSA-N 465.525 5.701 10 30 JKCC CCOc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccccc2[N+](=O)[O-])c1O 38647797 SVVCPEQGLYFCAX-BYYHNAKLSA-N 456.458 6.520 10 30 JKCC CCN(CC[n+]1ccccc1)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(C)c1 31373953 MJUGEPUTCBZQQX-OCEACIFDSA-N 459.357 6.439 10 30 JKCC CC(=O)Nc1cc(N(CCC#N)CCOC(C)=O)ccc1/N=N/c1ccc(/N=N/c2ccccc2)cc1 135861015 KZGOZVGZLGDUKQ-CJQWSLHQSA-N 497.559 6.759 10 30 JKCC O=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1 111487752 RFPIRGPQJAHOGC-DUJDKOHPSA-N 481.537 7.912 10 30 JKCC O=[N+]([O-])c1ccc(/N=N/c2ccc(Nc3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 8637113 SIUDUSAEEIIBIY-TUUFZWAFSA-N 467.445 8.077 10 30 JKCC Cc1cc(N(C)CCC(=O)OCCOc2ccccc2)ccc1/N=N/c1ncc([N+](=O)[O-])s1 38643821 MGBYXZXPDPRITM-OCOZRVBESA-N 469.523 5.224 10 30 JKCC CCN1/C(=C\C=C/c2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21 31771173 FOVRUURWYRILTB-UHFFFAOYSA-N 465.667 8.002 10 30 JKCC NC(=O)c1ccc(N=Nc2c(O)c(C(=O)Nc3cccc([N+](=O)[O-])c3)cc3ccccc23)cc1 256117001 RVOBKOOOFOJPMR-UHFFFAOYSA-N 455.430 5.220 10 30 JKCC CCOc1ccc(Nc2ccc(N[C@@H]3C[C@@H](C)CC(C)(C)C3)c3c2C(=O)c2ccccc2C3=O)cc1 31391554 MJBSYEWZIOCLRR-TZIWHRDSSA-N 482.624 7.231 10 30 JKCC O=C1/C(=C\c2cc([N+](=O)[O-])ccc2SC2CCCCC2)SC(=S)N1c1ccccc1Cl 12368354 XOTJXENTPYVVPF-DEDYPNTBSA-N 491.059 7.079 10 30 JKCC Cc1c(C#N)c(NCCCOCCOc2ccccc2)nc(N)c1/N=N/c1ccc([N+](=O)[O-])cc1 111898177 PBFPIWUOXLTYMA-QVIHXGFCSA-N 475.509 5.065 10 30 JKCC O=C1c2ccccc2C(=O)c2c(Nc3cccc(Cl)c3)ccc(Nc3cccc(Cl)c3)c21 31373800 UHYDAQBNVKNRJR-UHFFFAOYSA-N 459.332 7.256 10 30 JKCC CC(C)CC1=Cc2ccccc2O[C@]12C=Cc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc1O2 31560321 HZAVOHHFAYZZPH-DHUJRADRSA-N 499.654 8.517 10 30 JKCC O=C(c1ccc(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1)c1ccc(-c2ccccc2)cc1 31333327 XTWMLXVGQRVEMQ-UHFFFAOYSA-N 479.535 7.104 10 30 JKCC CCN1/C(=C/C2=CC3=C/C(=C4\C(=O)N(c5ccccc5)N=C4C)CC[C@@H]3CC2)Sc2ccccc21 39440157 HTODDHBUXVVCJR-RMPQGPEGSA-N 479.649 7.236 10 30 JKCC Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c3ccccc23)c(N)c1 31308705 VKVBAGOARIGFSO-PNBBGTCESA-N 496.552 7.235 10 30 JKCC COC(=O)c1nn(-c2ccccc2)c(O)c1/N=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1 20223821 CIWHLWHQJZAMKG-RQZHXJHFSA-N 458.318 5.818 10 30 JKCC Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1 111860614 HRAORKBVNFMQEI-JQRDNDPDSA-N 462.487 6.637 10 30 JKCC CCCCc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccccc3Cl)c2O)cc1 38647207 OKWOBPOJPZEQBW-NVQSTNCTSA-N 457.961 8.209 10 30 JKCC C[C@@H]1C[C@H](Nc2ccc(Nc3ccc(O)cc3)c3c2C(=O)c2ccccc2C3=O)CC(C)(C)C1 38634777 PSBKGZRXQNIMEW-MJGOQNOKSA-N 454.570 6.538 10 30 JKCC Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)c2cc(S(=O)(=O)O)ccc12 111421551 VCGCFSSUCZBXJS-NBHCHVEOSA-N 491.485 5.903 10 30 JKCC Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(NC(=O)c2ccccc2)cc1 44710024 PUBONSYYXQVGDT-CYYJNZCTSA-N 462.487 5.042 10 30 JKCC CN1c2ncccc2C(C)(C)[C@H]1/C=C/c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12 78218984 CQANZTKSDJKMRN-ILUFSXPBSA-N 455.605 7.502 10 30 JKCC COc1ccccc1C1CCN(c2ccc(/C=C/C(=O)Nc3c(C)cc(C)cc3C)cc2[N+](=O)[O-])CC1 8649218 KBQONRRZESEZJF-ZRDIBKRKSA-N 499.611 6.565 10 30 JKCC O=C1/C(=C\c2cc(Sc3ccccc3)ccc2[N+](=O)[O-])SC(=S)N1Cc1ccccc1 33348321 JSQGRJLQRRDCBF-KGENOOAVSA-N 464.593 6.147 10 30 JKCC COc1cc(C=C2C(=O)N(c3ncc(C(F)(F)F)cc3Cl)N=C2C(C)(C)C)cc(OC)c1O 2265279745 IXOWKOGUXCLCEB-UHFFFAOYSA-N 483.874 5.309 10 30 JKCC CCOC(=O)[C@H](C)N(C(=O)CC1c2ccccc2-c2ccccc21)c1ccc(/N=N/N(C)C)cc1 101262632 ZGVFDTMMXOXTEN-VDWVSBSNSA-N 470.573 5.734 10 30 JKCC N#[N+]c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c2ccccc12 31351925 HFFCSJWIBQAHDV-WCWDXBQESA-O 469.480 5.386 10 30 JKCC O=c1c2ccccc2c2ccc3c4ccc5c6c(O)c(O)ccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 96328734 ZKJSFQIPBSTCOJ-UHFFFAOYSA-N 488.498 7.357 10 30 JKCC COc1ccccc1C1CCN(c2ccc(/C=C/C(=O)Nc3ccccc3C)cc2[N+](=O)[O-])CC1 8647817 XDHBHEUVKGFKAD-WYMLVPIESA-N 471.557 5.948 10 30 JKCC CC1=Cc2ccccc2O[C@@]12C=Cc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc1O2 31334535 ZRJAEUHDMOOYTC-JGCGQSQUSA-N 457.573 7.491 10 30 JKCC Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4cccc(N)c4)ccc3c2O)c(C)c1 33352891 CXSKMGFHQASULJ-ZQHSETAFSA-N 490.541 5.659 10 30 JKCC Cc1cc(/N=N/c2ccc(O)cc2)ccc1/N=N/c1ccc(OCCOS(=O)(=O)O)cc1 38171418 UMHKKJXQNFBYPT-BQASJOSNSA-N 456.480 5.730 10 30 JKCC O=[N+]([O-])c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)c(Nc3ccccc3)c3ccccc3c2O)c1 38171747 SQZVRBDPRSDMKA-OCOZRVBESA-N 480.458 5.565 10 30 JKCC Cn1c(=O)cc2c3c(c(Nc4ccc5c(c4)C(=O)c4ccccc4C5=O)ccc31)C(=O)c1ccccc1-2 205061393 PYEZFBXAGOJCTL-UHFFFAOYSA-N 482.495 5.269 10 30 JKCC CC(C)(C)C1=NN(c2ccccc2)C(=O)C1=Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 2265279826 SUKCTNQGVXUPJP-UHFFFAOYSA-N 499.920 7.378 10 30 JKCC [N-]=[N+]=NCCCNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C/C=C/c3ccccc3)C=CC1=C2 953126622 OHUOEWAPMDBSIO-LUZURFALSA-N 474.324 5.107 10 30 JKCC COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=N/c1ccc(OC[C@H](C)O)cc1 33637799 BDLKFKSMAZMXGH-CMRMDZDPSA-N 484.534 5.841 10 30 JKCC CCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 95935007 NLEMXDVTBJHROX-OCEACIFDSA-N 452.898 6.347 10 30 JKCC COc1c(O)c(O)c(CC=C(C)C)c(-c2coc3cc(O)cc(O)c3c2=O)c1CC=C(C)C 14641732 QRBBKWLOIYMFQP-UHFFFAOYSA-N 452.503 5.308 10 30 JKCC biogenic CCN(CC)c1ccc([C@@]2(c3ccc(N(C)C)cc3N(C)C)OC(=O)c3ccccc32)c(C)c1 111876275 YEWGFFJIKYOBSD-GDLZYMKVSA-N 457.618 5.436 10 30 JKCC CCN1/C(=C\C=C2\SC(N(c3ccccc3)c3ccccc3)=NC2=O)Sc2ccccc21 38609627 BOMGUORSURCISS-GJHDBBOXSA-N 455.608 6.812 10 30 JKCC CCCC[C@H](CC)CNc1ccc(NC[C@@H](CC)CCCC)c2c1C(=O)c1ccccc1C2=O 31516396 ULYAQFDBACQQGC-VXKWHMMOSA-N 462.678 7.719 10 30 JKCC CCOc1ccc(Nc2ccc(N[C@@H]3C[C@H](C)CC(C)(C)C3)c3c2C(=O)c2ccccc2C3=O)cc1 31391563 MJBSYEWZIOCLRR-PZJWPPBQSA-N 482.624 7.231 10 30 JKCC COc1ccc(NC(=O)[C@H](/N=N/c2ccccc2-c2nc(-c3ccccc3)no2)C(C)=O)c(OC)c1 103844969 VJLXPIHJIADFRF-QZSABBLZSA-N 485.500 5.101 10 30 JKCC CC(=O)Nc1cccc(/N=N/c2cc(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)cc2O)c1 111906022 KNRWUPKKTRMIEP-BQASJOSNSA-N 455.452 5.134 10 30 JKCC COc1cccc2c1O[C@@]1(C=C2/C=C2/N(C)c3ccccc3C2(C)C)N(C)c2ccccc2C1(C)C 8453783 QBZJOIWFIOPYOS-BJYVYPIYSA-N 478.636 6.906 10 30 JKCC CC(C)(C)C1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)C1=Cc1ccc(Cl)cc1Cl 2265279834 ZPHMDYFXGCTLED-UHFFFAOYSA-N 476.713 6.893 10 30 JKCC Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)cc1 31361845 IQRCVAPSMQUDDE-UHFFFAOYSA-N 498.560 5.813 10 30 JKCC CC[C@H](O)COc1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)cc1C 111487901 RLTRKZCHORAFFY-AREHNZGKSA-N 498.561 6.231 10 30 JKCC Cc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc(Cl)cc2Cl)c1O 111905426 SLPRWGABVRKMBE-ZQHSETAFSA-N 450.325 7.828 10 30 JKCC CCCN(CCC)c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccccc3Cl)o2)cc1 31308685 CXUCBMXRZGCJIZ-UHFFFAOYSA-N 474.048 8.021 10 30 JKCC O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O 12403124 XFFSCOOTVXBLCK-QAVVBOBSSA-N 482.452 6.992 10 30 JKCC in-vivo Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C2SC(=S)N(c3ccccc3Cl)C2=O)cc1 2265259433 UNFGMAJZZMOTTP-UHFFFAOYSA-N 499.038 7.114 10 30 JKCC CCN(CC[N+](C)(C)Cc1ccccc1)c1ccc(/N=N/c2nc(-c3ccccc3)ns2)c(C)c1 38637627 QASCTNKSJSLWQI-NVQSTNCTSA-N 485.681 7.032 10 30 JKCC c1ccc(/N=N/c2ccc(OCCSCCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1 31373544 WCVJRTNKZUMYMY-JWTBXLROSA-N 482.609 8.708 10 30 JKCC O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2ccc3c(=O)n4c5ccccc5nc4c4ccc1c2c34 238790069 NEFHTDXKDJVQPK-UHFFFAOYSA-N 489.490 6.002 10 30 JKCC COc1ccc(NC(=O)[C@@H](/N=N/c2ccccc2-c2nc(-c3ccccc3)no2)C(C)=O)c(OC)c1 103844960 VJLXPIHJIADFRF-LSVUDHJXSA-N 485.500 5.101 10 30 JKCC CCN1c2nc3ccccc3nc2N(CC)C1/C=C/c1c(-c2ccccc2)n(C)c2ccccc12 33955147 GJUMWAFSOPLWOE-FMQUCBEESA-N 459.597 6.494 10 30 JKCC CCN1C(=O)/C(=C/C2=C(Cl)/C(=C/C=C3\Sc4ccccc4N3CC)CCC2)SC1=S 39440190 HRQRGXACDMVDBK-IEHRCCIGSA-N 475.104 6.827 10 30 JKCC CCOC(=O)c1c2c3c(c(Nc4ccc(Cl)cc4)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2 44710031 PNTKMGYQLRLHDL-UHFFFAOYSA-N 458.901 5.622 10 30 JKCC CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)c3ccccc23)c(C)c1 111423143 DZQBPRXAQZNPHZ-FUEWEDNTSA-N 466.545 8.733 10 30 JKCC CCCCN(CCCC)c1ccc(/C=C/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1 39440342 RBJPNQJQUACOGW-UHFFFAOYSA-N 477.781 7.374 10 30 JKCC