smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)[C@@H]1OCCN1CCOC(=O)CCCCC(=O)OCCN1CCO[C@@H]1C(C)C 31374428 BIRCERFPGAAFFQ-SZPZYZBQSA-N 428.570 2.262 0 30 IEAC CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C 31361165 ZSDUSKSIXJMQRS-JRNNXUHZSA-N 432.488 2.483 0 30 IEAC in-vitro COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ncnc3c(C)csc23)CC1 3128982 JLAXBHNILUILDB-UHFFFAOYSA-N 438.556 2.359 0 30 IEAC CC(C)(CO)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](N)CSc1ccccc1 299803467 RPJUAXSSRMFQEF-WQIFRTTPSA-N 449.661 2.235 0 30 IEAC in-vitro C[C@@H](/C=C/C(=O)O)COC(COC[C@H](C)/C=C/C(=O)O)COC[C@H](C)/C=C/C(=O)O 141776184 KVOOVBBGTRCNKD-VIYHKKOTSA-N 428.478 2.236 0 30 IEAC O=C(O)CC[C@@H]1NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C1=O 3966140 HZEHBNNFWKRALK-GSHUGGBRSA-N 447.447 2.103 0 30 IEAC COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)Nc2cc(C)cc(C)c2)c1 8636708 PNMVCUUPQYUMNJ-IBGZPJMESA-N 438.484 2.451 0 30 IEAC COc1ccc(CCNc2ncc3c(=O)n(-c4ccc(F)cc4)c(=O)[nH]c3n2)cc1OC 102911260 KDHJJEQVBFVICM-UHFFFAOYSA-N 437.431 2.280 0 30 IEAC COC(=O)CC(=O)N[C@@H](CSC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)OC 12367280 YOUADVBXYMXCJI-NSHDSACASA-N 438.380 2.071 0 30 IEAC O=C(O)CSCC(=O)OCCN1CCN(c2nc3ccc(Cl)cc3s2)CC1 12338931 VHBOABWCDNTBAH-UHFFFAOYSA-N 429.951 2.433 0 30 IEAC Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCCC2)cc1 2047416 RNNMXTSTLVYYQG-FQEVSTJZSA-N 428.558 2.181 0 30 IEAC in-vivo CC[C@](CO)(COC(=O)CCCCCN)C[C@]1(C(=O)O)[C@H]2C[C@H](C)[C@@H](C2)[C@@H]1C(=O)O 256758149 SNLIIWDTMNMZJV-GSLHQUMGSA-N 427.538 2.275 0 30 IEAC CC1(C)O[C@H]2O[C@H]([C@H](O)COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1 12367780 CUEMXWSPNPEKQH-NFSXTHTRSA-N 428.437 2.306 0 30 IEAC O=C(O)CCCCCCCCOc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1857524116 JDVPWEYIVOQCDX-OAHLLOKOSA-N 430.457 2.282 0 30 IEAC Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cc(Cl)ccc2[C@@H](O)C(N)=O)n1C 223621068 WFLCYTGCRYRYMQ-SFKFPXOQSA-N 431.967 2.154 0 30 IEAC COC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)c1cccnc1SC 4344824 LAVSLVNUDOZDAG-LSDHHAIUSA-N 427.592 2.359 0 30 IEAC CCCCCC[C@H](O)CCCCCC/C=C/[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](N)C(=O)O 256073758 OOEOVXMORBPOKC-PEEZXFIOSA-N 431.570 2.280 0 30 IEAC C[C@@H](/C=C/C(=O)O)COC[C@H](COC[C@H](C)/C=C/C(=O)O)OC[C@@H](C)/C=C/C(=O)O 267327355 KVOOVBBGTRCNKD-IVQOCOATSA-N 428.478 2.236 0 30 IEAC C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 2560925 FCYZQTHPLNJOIW-HOIFWPIMSA-N 432.524 2.358 0 30 IEAC COC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1 31319618 FHUMMCKSSXULQH-UHFFFAOYSA-N 426.878 2.366 0 30 IEAC Cc1nc[nH]c1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](Cc2ccccc2)C1=O 38429027 COLCNDRDBCLVOC-AZUAARDMSA-N 441.532 2.183 0 30 IEAC COC(=O)C[C@@H](C)[C@@H](N[C@@H](Cn1ccc2ccccc21)C(=O)OC)C(=O)NC(C)(C)C 223490632 HUBUMVVXFMKWIE-OXFYSEKESA-N 431.533 2.255 0 30 IEAC COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 608072 AUDFHJLSHQWFQQ-SFHVURJKSA-N 444.871 2.404 0 30 IEAC in-man COc1ccc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1OC 215790517 FDOVYMAQRFWREY-INIZCTEOSA-N 446.481 2.044 0 30 IEAC in-vitro CCC(=C(CC)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1 2265369592 LJMPVHCKUXKZAV-JXSOMUMUSA-N 444.480 2.394 0 30 IEAC COc1ccc(-c2cc3c(=O)n(CN4CCN(c5ccc(F)cc5)CC4)ncn3n2)cc1 33894127 QOTWGDLZNSBQTD-UHFFFAOYSA-N 434.475 2.485 0 30 IEAC CC(C)[C@H]1OCCN1CCOC(=O)CCCCC(=O)OCCN1CCO[C@@H]1C(C)C 31374434 BIRCERFPGAAFFQ-FGZHOGPDSA-N 428.570 2.262 0 30 IEAC COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F 32201215 ZWGDUVWUVVILGY-ONGXEEELSA-N 446.319 2.225 0 30 IEAC NC1(C(=O)N[C@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 95585229 JDUBGYFRJFOXQC-QGZVFWFLSA-N 428.924 2.149 0 30 IEAC in-vitro COC(=O)c1ccc(S(=O)(=O)N2CCCN(c3cc(C(F)(F)F)ccn3)CC2)n1C 19615946 KCPWYWJRRAUCOF-UHFFFAOYSA-N 446.451 2.127 0 30 IEAC CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)C(=O)O1 60247390 BSFUZARYGMVPEP-INIZCTEOSA-N 436.484 2.344 0 30 IEAC CC[C@](CO)(COC(=O)CCCCCN)C[C@]1(C(=O)O)[C@H]2C[C@@H](C)[C@@H](C2)[C@H]1C(=O)O 256758152 SNLIIWDTMNMZJV-OSWJDQBTSA-N 427.538 2.275 0 30 IEAC CC(=O)OC[C@H]1O[C@@H](N2CNc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 604970604 DWKKVUNMEWUJQF-VSZNYVQBSA-N 447.271 2.334 0 30 IEAC COC(=O)c1ccc(S(=O)(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)n1C 19834986 MEWJXHVEMWTOBB-UHFFFAOYSA-N 447.344 2.415 0 30 IEAC CC(C)c1cc(C(C)C)c2c(c1-c1ccccn1)[C@H](C)C(=O)ONNNNS2(=O)=O 114869454 FAQNUVDXTXZZRS-ZDUSSCGKSA-N 433.534 2.363 0 30 IEAC O=C(N1CCOCC1)N1CCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1 19615456 HQHKFFDYGBKHGJ-UHFFFAOYSA-N 441.498 2.135 0 30 IEAC CC(=O)OC[C@H]1O[C@@H](N2CNc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 604970603 DWKKVUNMEWUJQF-BRSBDYLESA-N 447.271 2.334 0 30 IEAC O=C(O)[C@H]1CS(=O)(=O)CC12CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 725240879 JJRDFKRMFRCTIO-LJQANCHMSA-N 427.478 2.367 0 30 IEAC C[C@H](O)Cn1c(N(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 8648642 OANFQWNHOOSOOO-KRWDZBQOSA-N 433.512 2.021 0 30 IEAC O=C(O)/C=C/C(=O)Nc1ccc(I)cc1I 8648786 ZBJGTUWDEHIARZ-ONEGZZNKSA-N 442.978 2.475 0 30 IEAC CC1(C)O[C@H]2O[C@H]([C@@H](O)COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1 12367781 CUEMXWSPNPEKQH-CXRJOHDQSA-N 428.437 2.306 0 30 IEAC NC(=O)[C@H]1CN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CCN1CCOCC(=O)O 263588964 ATYMWYDCASOOED-CTNGQTDRSA-N 431.920 2.002 0 30 IEAC Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@@H](C)O)CC2)c(=O)n4C)cn1 205127521 GACQNUHFDBEIQH-OAHLLOKOSA-N 446.511 2.198 0 30 IEAC COC(=O)c1cscc1S(=O)(=O)N1CCN(c2coc3ccccc3c2=O)CC1 1028459 MCHWSRHHJOEXQN-UHFFFAOYSA-N 434.495 2.152 0 30 IEAC CC1CCN(c2nc3c(c(=O)n(Cc4cccc(Br)c4)c(=O)n3C)n2C)CC1 1035297 IUUICJORDSGOEC-UHFFFAOYSA-N 446.349 2.481 0 30 IEAC COc1ccc(-n2c(=O)n(-c3ccc(OC)cc3)c(=O)n(-c3ccc(OC)cc3)c2=O)cc1 3642027 HGUXHAYZQPYABT-UHFFFAOYSA-N 447.447 2.165 0 30 IEAC COC(=O)c1ccc(S(=O)(=O)NCCNc2ncc(Cl)cc2C(F)(F)F)n1C 19834726 URVWIHBAWODESB-UHFFFAOYSA-N 440.831 2.269 0 30 IEAC C[S@@](=O)c1ccc2c(c1)[C@@H](N1CCN(CCCO)CC1)Cc1ccccc1[S@@]2=O 33754514 WARRSOBQHUTGSP-NNZIQWQDSA-N 432.611 2.188 0 30 IEAC CC(=O)OC[C@H]1O[C@@H](N2CNc3cc(Cl)c(Cl)cc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 604970606 DWKKVUNMEWUJQF-ZJPYXAASSA-N 447.271 2.334 0 30 IEAC O=S(=O)(CCN(CCS(=O)(=O)c1ccccc1)c1ncccn1)c1ccccc1 2158303 KAFWYYVFZFGDIK-UHFFFAOYSA-N 431.539 2.231 0 30 IEAC COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc(OC)ccc1OC 2150249 SMWBCFJIROQJMF-UHFFFAOYSA-N 441.458 2.317 0 30 IEAC CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)[C@@H]1/N=N/c1cc(C)cc([N+](=O)[O-])c1O 111900984 KWQRKHQALGGEBF-FZFLATATSA-N 432.418 2.131 0 30 IEAC COC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)c1cccnc1SC 4344825 LAVSLVNUDOZDAG-CABCVRRESA-N 427.592 2.359 0 30 IEAC CO[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O 22063910 WYAMNJUPQNEGOI-ZLOLNMDISA-N 436.504 2.449 0 30 IEAC in-vitro COc1ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1OC 215790559 FDOVYMAQRFWREY-MRXNPFEDSA-N 446.481 2.044 0 30 IEAC in-vitro COC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)Nc2cc(C)cc(C)c2)c1 8636709 PNMVCUUPQYUMNJ-LJQANCHMSA-N 438.484 2.451 0 30 IEAC Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)O)c2ccccc2)C(C)C)on1 1857524224 BYUIKERVKHGIMC-OEMYIYORSA-N 443.500 2.017 0 30 IEAC CC(C)C(=O)Oc1cc2c(cc1OC(=O)C(C)C)[C@@H](CSc1nnnn1C)NCC2 39123636 OIIKNXKFDZYDLI-OAHLLOKOSA-N 433.534 2.312 0 30 IEAC CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1O 203730276 PEUJABWEZWJNBO-INIZCTEOSA-N 446.481 2.131 0 30 IEAC O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1-c1ccc2c(c1)OCCO2 13657750 RKIYIKNRUZFVSI-UHFFFAOYSA-N 437.474 2.037 0 30 IEAC CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1O 203730219 PEUJABWEZWJNBO-MRXNPFEDSA-N 446.481 2.131 0 30 IEAC in-vitro Cn1c(=O)c2c(ncn2C[C@@H](COCc2ccccc2)OCc2ccccc2)n(C)c1=O 1034552 QISOOLBEBNJJEV-FQEVSTJZSA-N 434.496 2.236 0 30 IEAC NC(=O)[C@@H]1CN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CCN1CCOCC(=O)O 96329091 ATYMWYDCASOOED-FPOVZHCZSA-N 431.920 2.002 0 30 IEAC CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@]3(C)[C@]2(C(=O)CO)O1 34065295 BYWOITQBHUGMQO-AKUNAEPOSA-N 432.488 2.435 0 30 IEAC CCCCCC[C@H](O)CCCCCC/C=C/[C@H](O)[C@H](OC(C)=O)[C@H](O)[C@@H](N)C(=O)O 256073759 OOEOVXMORBPOKC-UNQVXYKLSA-N 431.570 2.280 0 30 IEAC C[C@H]1COC[C@@H](C)N1c1nc(-c2c[nH]c(=N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1 1857524157 YXQKBQLVKBUCLZ-UPJWGTAASA-N 435.479 2.122 0 30 IEAC COC(=O)C[C@H](C)[C@@H](N[C@@H](Cn1ccc2ccccc21)C(=O)OC)C(=O)NC(C)(C)C 223490584 HUBUMVVXFMKWIE-RIFZZMRRSA-N 431.533 2.255 0 30 IEAC O=C(CCC(=O)CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O 3129098 PINYGPQGUCQWGG-UHFFFAOYSA-N 432.432 2.277 0 30 IEAC Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1 537802 GZKDXUIWCNCNBJ-UHFFFAOYSA-N 434.518 2.276 0 30 IEAC world CCC(=C(CC)c1ccc(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccc(O)cc1 2265369593 LJMPVHCKUXKZAV-NTYLBUJVSA-N 444.480 2.394 0 30 IEAC Cc1nc[nH]c1CN1CCN(C(=O)N[C@H](CC(C)C)C(=O)O)[C@H](Cc2ccccc2)C1=O 38429028 COLCNDRDBCLVOC-UYAOXDASSA-N 441.532 2.183 0 30 IEAC Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1 223342011 ZLOXMSNKPDWMEF-YQVWRLOYSA-N 430.574 2.070 0 30 IEAC Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cc(Cl)ccc2[C@H](O)C(N)=O)n1C 223621011 WFLCYTGCRYRYMQ-BPHPCYGNSA-N 431.967 2.154 0 30 IEAC COc1cccc(N2CC(=O)N(NC(=O)c3sc4nc(C)cc(C)c4c3N)CC2=O)c1 1036156 VZKHWTBIZWZMSJ-UHFFFAOYSA-N 439.497 2.024 0 30 IEAC O=C(O)CCCCCCCCOc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1857524115 JDVPWEYIVOQCDX-HNNXBMFYSA-N 430.457 2.282 0 30 IEAC C[S@@](=O)c1ccc2c(c1)[C@H](N1CCN(CCCO)CC1)Cc1ccccc1[S@@]2=O 33754512 WARRSOBQHUTGSP-IEXUNWISSA-N 432.611 2.188 0 30 IEAC COC(=O)c1ccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)n1C 19834730 LUEYGDYODHAIHA-UHFFFAOYSA-N 446.451 2.127 0 30 IEAC COC(=O)C[C@](O)(C(=O)c1ccc(Cl)cc1)[C@H](O)[C@@H](O)C(=O)c1ccc(Cl)cc1 504379542 XYRDGHQDDWNESS-SXLOBPIMSA-N 441.263 2.075 0 30 IEAC Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C4=C(SCCS4)C3=O)cc2)n1 8636679 OYHAJXNWICYTFT-UHFFFAOYSA-N 448.551 2.459 0 30 IEAC CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 2265339997 VYNDUGHWSKLKFB-RJLROYRYSA-N 433.589 2.476 0 30 IEAC CC(=O)OC[C@H]1O[C@@H](N2CNc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 604970605 DWKKVUNMEWUJQF-XMTFNYHQSA-N 447.271 2.334 0 30 IEAC Cc1ccc(S(=O)(=O)NC(=O)NC2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 1048407 YEGSVKBKIFWARL-UHFFFAOYSA-N 443.451 2.461 0 30 IEAC Cc1nc[nH]c1CN1CCN(C(=O)N[C@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O 38429029 COLCNDRDBCLVOC-QUCCMNQESA-N 441.532 2.183 0 30 IEAC COC(=O)CC(=O)N[C@H](CSC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)OC 8648515 YOUADVBXYMXCJI-LLVKDONJSA-N 438.380 2.071 0 30 IEAC CC(C)c1cc(C(C)C)c2c(c1-c1ccccn1)[C@@H](C)C(=O)ONNNNS2(=O)=O 114869452 FAQNUVDXTXZZRS-CYBMUJFWSA-N 433.534 2.363 0 30 IEAC O=S(=O)(c1ccc2c(c1)CCO2)N1CCCN(c2nccc(C(F)(F)F)n2)CC1 1032398 DONMGNRJPVREKL-UHFFFAOYSA-N 428.436 2.331 0 30 IEAC COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(C)c(C)c1 1033593 ZZUYJJSZRFJXBP-INIZCTEOSA-N 429.498 2.121 0 30 IEAC COC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)c1cccnc1SC 4344823 LAVSLVNUDOZDAG-GJZGRUSLSA-N 427.592 2.359 0 30 IEAC C[S@](=O)c1ccc2c(c1)[C@H](N1CCN(CCCO)CC1)Cc1ccccc1[S@@]2=O 195772929 WARRSOBQHUTGSP-YMUMJAELSA-N 432.611 2.188 0 30 IEAC CN(C(=O)CN(CCO)CCO)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 1999563 BYWMOMBWRFUAMC-UHFFFAOYSA-N 425.312 2.474 0 30 IEAC in-man O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@H]2CS(=O)(=O)C[C@@]2(C(=O)O)C1 675059697 UOHSSPSYONUKQJ-FPTDNZKUSA-N 427.478 2.367 0 30 IEAC CC(=O)NC[C@@H]1CN(c2ccc(-c3ccc(CNCc4c[nH]nn4)cc3)c(F)c2)C(=O)O1 115085876 BTTNOGHPGJANSW-LJQANCHMSA-N 438.463 2.362 0 30 IEAC COc1ccccc1N1CCN(C(=O)C[C@@H](O)c2cc(OC)c(OC)c(OC)c2)CC1 31291590 MGSCYZBVQKOOPB-GOSISDBHSA-N 430.501 2.493 0 30 IEAC CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](N)CC3 4628917 ZVYVPGLRVWUPMP-VOIUYBSRSA-N 435.455 2.473 0 30 IEAC biogenic CSC(Nc1ccc2c(c1)OCCOCCOCCO2)=C1C(=O)OC(C)(C)OC1=O 504000197 AYICYHKYGPUWOY-UHFFFAOYSA-N 439.486 2.314 0 30 IEAC Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccc(F)cc4)CC3=O)sc2n1 1036554 ACLJVMZOHBBDBP-UHFFFAOYSA-N 427.461 2.155 0 30 IEAC COC(=O)[C@@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)c1cccnc1SC 4344826 LAVSLVNUDOZDAG-HUUCEWRRSA-N 427.592 2.359 0 30 IEAC C[C@H](/C=C/C(=O)O)COCC(COC[C@H](C)/C=C/C(=O)O)OC[C@H](C)/C=C/C(=O)O 141775779 KVOOVBBGTRCNKD-DAFNSKTCSA-N 428.478 2.236 0 30 IEAC O=C(c1ccc(Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1)N(CCO)CCO 33898649 FNAPAZACNLHCHD-UHFFFAOYSA-N 444.491 2.366 0 30 IEAC NC(=O)[C@@H]1CN([C@H](c2ccccc2)c2ccc(Cl)cc2)CCN1CCOCC(=O)O 96329092 ATYMWYDCASOOED-PZJWPPBQSA-N 431.920 2.002 0 30 IEAC CCCn1c(N)c(NC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c(=O)n(CCC)c1=O 39125312 MOAJZSHYWMAAGI-UHFFFAOYSA-N 441.410 2.165 0 30 IEAC CC(C)(O)C(C)(C)OB(O)c1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1 200327218 BYWQWZILKWOSPB-UHFFFAOYSA-N 440.349 2.399 0 30 IEAC CC[C@](CO)(COC(=O)CCCCCN)C[C@]1(C(=O)O)[C@H]2C[C@H](C)[C@@H](C2)[C@H]1C(=O)O 256758161 SNLIIWDTMNMZJV-ZOWAETONSA-N 427.538 2.275 0 30 IEAC CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O 4213247 VZPPEUOYDWPUKO-PDOICOKGSA-N 426.494 2.438 0 30 IEAC in-man CC(C)[C@@H]1OCCN1CCOC(=O)CCCCC(=O)OCCN1CCO[C@H]1C(C)C 255964532 BIRCERFPGAAFFQ-VXKWHMMOSA-N 428.570 2.262 0 30 IEAC O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 31371213 LVUFXZAHTLUDST-UHFFFAOYSA-N 436.401 2.148 0 30 IEAC Cn1c(NCCCCCO)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C 8636872 RPGGVMBUTRFDKX-UHFFFAOYSA-N 440.331 2.363 0 30 IEAC COC(=O)c1ccc(S(=O)(=O)N2CCCN(c3cccc(C(F)(F)F)n3)CC2)n1C 19834732 WQCMNJLMRSFCRG-UHFFFAOYSA-N 446.451 2.127 0 30 IEAC CCCCCC[C@H](O)CCCCCC/C=C/[C@H](O)[C@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O 5524158 OOEOVXMORBPOKC-HSSBNKQZSA-N 431.570 2.280 0 30 IEAC NC(=O)[C@H]1CN([C@H](c2ccccc2)c2ccc(Cl)cc2)CCN1CCOCC(=O)O 263588965 ATYMWYDCASOOED-TZIWHRDSSA-N 431.920 2.002 0 30 IEAC COc1cc([N+](=O)[O-])ccc1/N=N/[C@H]1C(=O)N(c2cccc(S(N)(=O)=O)c2)N=C1C 111901323 QLPVKUZJTMZPJA-ZBBYCGENSA-N 432.418 2.126 0 30 IEAC COC(=O)C[C@](O)(C(=O)c1ccc(Cl)cc1)[C@H](O)[C@H](O)C(=O)c1ccc(Cl)cc1 103762996 XYRDGHQDDWNESS-RLLQIKCJSA-N 441.263 2.075 0 30 IEAC C[C@@H](O)Cn1c(N(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 1041132 OANFQWNHOOSOOO-QGZVFWFLSA-N 433.512 2.021 0 30 IEAC NC(=O)c1cc(C(=O)CNC(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1O 2578005 MNLWXVPHNSPBFA-UHFFFAOYSA-N 431.492 2.492 0 30 IEAC CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](N=CN3CCCCCC3)[C@@H]2SC1(C)C 11616332 NPGNOVNWUSPMDP-ZOBUZTSGSA-N 439.578 2.412 0 30 IEAC biogenic O=C(O)[C@@H]1CS(=O)(=O)CC12CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 725240878 JJRDFKRMFRCTIO-IBGZPJMESA-N 427.478 2.367 0 30 IEAC CCOC(=O)C(Cc1c[nH]c2ccc(Br)cc12)(NC(C)=O)C(=O)OCC 238857231 YJUUQEKJLOKAEX-UHFFFAOYSA-N 425.279 2.474 0 30 IEAC CC(=O)OC1=CC[C@H]2[C@H]3Cc4ccc(OCCN5CCOCC5)c5c4[C@@]2(CCN3C)[C@H]1O5 34118650 AVVMKHVPQJRIPY-JHFSOIRNSA-N 440.540 2.124 0 30 IEAC Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)N=c3cco[nH]3)CC2)c(C(F)F)n1 1857523970 NREKKBAMVWQRES-MRXNPFEDSA-N 435.428 2.171 0 30 IEAC CC(C)(C)OC(=O)CCOCCOCCOCCOCCONC(=O)OC(C)(C)C 575411055 RIRGFWWPZOOQPU-UHFFFAOYSA-N 437.530 2.241 0 30 IEAC CCCCCC[C@H](O)CCCCCC/C=C/[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H](N)C(=O)O 256073757 OOEOVXMORBPOKC-LUMJYUOJSA-N 431.570 2.280 0 30 IEAC CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OO)[C@H]21 201291854 RARALFBIIWLQOJ-PZAWKZKUSA-N 440.533 2.372 0 30 IEAC O=S(=O)(c1ccc(N2CCOCC2)nc1)N(Cc1ccccn1)Cc1ccccn1 20223719 HBDFVLWQVVDRLG-UHFFFAOYSA-N 425.514 2.099 0 30 IEAC O=C1Cc2cc(CCN3CCN(C4=N[S@@](=O)c5ccccc54)CC3)c(Cl)cc2N1 248070498 XYYQWGUKBVTGJQ-LJAQVGFWSA-N 428.945 2.478 0 30 IEAC in-vitro CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1 1777699122 TUTFPOQKWXBIHS-UHFFFAOYSA-N 443.479 2.483 0 30 IEAC C[S@](=O)c1ccc2c(c1)[C@@H](N1CCN(CCCO)CC1)Cc1ccccc1[S@@]2=O 195772934 WARRSOBQHUTGSP-ADUSHDQVSA-N 432.611 2.188 0 30 IEAC O=S(=O)(O)c1cc(Cl)cc(Cc2cc(Cl)cc(S(=O)(=O)O)c2O)c1O 1618074 BWTRVQLOHGVPIN-UHFFFAOYSA-N 429.255 2.489 0 30 IEAC COC(=O)c1cnc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)nc1C(F)(F)F 1032160 NAZXGAKWCIMGPB-UHFFFAOYSA-N 444.435 2.183 0 30 IEAC COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(C)c(C)c1 1033592 ZZUYJJSZRFJXBP-MRXNPFEDSA-N 429.498 2.121 0 30 IEAC CC[C@](CO)(COC(=O)CCCCCN)C[C@]1(C(=O)O)[C@H]2C[C@@H](C)[C@@H](C2)[C@@H]1C(=O)O 256758158 SNLIIWDTMNMZJV-WUBDSDJQSA-N 427.538 2.275 0 30 IEAC CC(C)C(=O)Oc1cc2c(cc1OC(=O)C(C)C)[C@H](CSc1nnnn1C)NCC2 39123635 OIIKNXKFDZYDLI-HNNXBMFYSA-N 433.534 2.312 0 30 IEAC Cc1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2ccc3c(c2)OCCO3)cc1 13657747 DOPNHGVCZZIOOY-UHFFFAOYSA-N 433.511 2.206 0 30 IEAC COC(=O)C1=C(C(=O)OC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1 97054223 XQPCHRRMEHFPMN-UHFFFAOYSA-N 436.510 2.188 0 30 IEAC C[C@@H](/C=C/C(=O)O)COC[C@H](COC[C@H](C)/C=C/C(=O)O)OC[C@H](C)/C=C/C(=O)O 267327359 KVOOVBBGTRCNKD-OVZRAUGLSA-N 428.478 2.236 0 30 IEAC CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)[C@H]1/N=N/c1cc(C)cc([N+](=O)[O-])c1O 111900988 KWQRKHQALGGEBF-CVTQAYBASA-N 432.418 2.131 0 30 IEAC CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O 31297894 VZPPEUOYDWPUKO-NHAYFPRASA-N 426.494 2.438 0 30 IEAC in-man C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F 225979366 LMDWZBQISRTEBH-QMMMGPOBSA-N 425.321 2.336 0 30 IEAC COc1ccc(-c2coc3cc(OS(C)(=O)=O)c(OS(C)(=O)=O)cc3c2=O)cc1 38656802 SNMFEUASECRBOZ-UHFFFAOYSA-N 440.451 2.145 0 30 IEAC O=S(=O)(c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1)N1CCN(CCO)CC1 31331597 WXKJQQTYGXGVQD-UHFFFAOYSA-N 448.976 2.253 0 30 IEAC COc1cc([N+](=O)[O-])ccc1/N=N/[C@@H]1C(=O)N(c2cccc(S(N)(=O)=O)c2)N=C1C 111901327 QLPVKUZJTMZPJA-QBNCKDSPSA-N 432.418 2.126 0 30 IEAC COc1ccccc1N1CCN(C(=O)C[C@H](O)c2cc(OC)c(OC)c(OC)c2)CC1 31291592 MGSCYZBVQKOOPB-SFHVURJKSA-N 430.501 2.493 0 30 IEAC CCOC(=O)[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)OC(C)(C)C 953019029 FEXQSLSXWIROPF-QGZVFWFLSA-N 445.516 2.058 0 30 IEAC O=C1Nc2ccccc2C(=O)/C1=c1/[nH]/c(=C2/C(=O)Nc3ccccc3C2=O)c2ccccc12 142146129 VODSPHWTDRFZSQ-OLAQIDGISA-N 433.423 2.139 0 30 IEAC Cn1c(=O)c2c(ncn2C[C@H](COCc2ccccc2)OCc2ccccc2)n(C)c1=O 8636787 QISOOLBEBNJJEV-HXUWFJFHSA-N 434.496 2.236 0 30 IEAC O=C1Cc2cc(CCN3CCN(C4=N[S@](=O)c5ccccc54)CC3)c(Cl)cc2N1 248070493 XYYQWGUKBVTGJQ-GDLZYMKVSA-N 428.945 2.478 0 30 IEAC in-vitro O=C1c2ccccc2C(=O)N1CN(CCCn1ccnc1)CN1C(=O)c2ccccc2C1=O 20458374 FCGSEUHDKZDSCU-UHFFFAOYSA-N 443.463 2.083 0 30 IEAC CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@]3(C)[C@]2(C(=O)CO)O1 34065294 BYWOITQBHUGMQO-CHWIRLIISA-N 432.488 2.435 0 30 IEAC in-vitro CC(C)(CO)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1C[C@H](O)[C@H](N)CSc1ccccc1 44135678 RPJUAXSSRMFQEF-UXJHKWJQSA-N 449.661 2.235 0 30 IEAC in-vitro CC(=O)NC[C@@H]1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)C(=O)O1 199716518 BSFUZARYGMVPEP-MRXNPFEDSA-N 436.484 2.344 0 30 IEAC