smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H](NC(=O)C[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)c1nnc2ccccn12 218300422 IDBOOEGBVJKDGS-WFASDCNBSA-N 426.864 2.071 70 50 IEIA CCN1CCC[C@@H]1CNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 218364040 YLYGPNWDUGLILD-XLIONFOSSA-N 425.533 2.012 70 50 IEIA COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1 218471738 XFRDJJZGDKPWCG-PABBZOGXSA-N 448.523 2.368 70 50 IEIA COc1cc(N2C[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc(OC)c1OC 217692371 WBIHFVSNQDFSIS-JENIJYKNSA-N 445.560 2.446 70 50 IEIA COCCn1c([C@H](C)NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 217696694 PRTASNRFKBZZKU-KSSFIOAISA-N 435.484 2.001 70 50 IEIA biogenic C[C@H](NC(=O)CC[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)c1nnc2ccccn12 218327909 FCGOSRMZNCRWLG-BBRMVZONSA-N 440.891 2.461 70 50 IEIA CC(C)(C)OC(=O)NCCNC(=O)C[C@@H]1NC(=O)N(c2cccc3ccccc23)C1=O 218539743 YQCLUSKLDCTLLI-INIZCTEOSA-N 426.473 2.296 70 50 IEIA COc1ccc(-c2cc(C(=O)NCCc3ccccn3)nn2[C@H]2CCS(=O)(=O)C2)cc1 218310801 ZKXFVGMEAZNOGF-SFHVURJKSA-N 440.525 2.286 70 50 IEIA O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H](CO)Cc1ccccc1 217853099 VNEZHAGFBCUOCK-UGKGYDQZSA-N 448.523 2.131 70 50 IEIA biogenic COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1 217785321 COUDQRFTXJAGAO-SESVDKBCSA-N 442.560 2.277 70 50 IEIA biogenic CCOC(=O)c1csc(NC(=O)CC[C@@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)n1 218264594 LWUIKRNTMCKLDC-ZDUSSCGKSA-N 434.449 2.298 70 50 IEIA COCCn1c([C@H](C)NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 217696783 PRTASNRFKBZZKU-KBXCAEBGSA-N 435.484 2.001 70 50 IEIA biogenic COCCn1c([C@H](C)NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 217931130 LWMWFNSARXBCGM-HNAYVOBHSA-N 449.511 2.391 70 50 IEIA biogenic COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1 217955525 HHKRFFUIZYZWDT-SFHVURJKSA-N 439.468 2.112 70 50 IEIA biogenic COC(=O)c1sc(NC(=O)[C@H]2CS[C@H]3c4ccc(OC)c(OC)c4C(=O)N23)nc1C 218529732 WXNUFWVGTAXAGK-QGHHPUGFSA-N 449.510 2.464 70 50 IEIA COc1ccc(N2C(=O)N[C@@H](CC(=O)N[C@H](c3ccccc3)c3nccn3C)C2=O)cc1 218521371 YYTSFLYMBRINAV-AZUAARDMSA-N 433.468 2.149 70 50 IEIA O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCCCCc1nnc2ccccn12 218200119 RUSRJDJSSQLBHA-SFHVURJKSA-N 434.500 2.069 70 50 IEIA COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NCCc1nc(C)no1 218606375 UEBJOBPGKPQUJB-VQIMIIECSA-N 432.502 2.103 70 50 IEIA CCOC(=O)c1sc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)nc1C 218160330 ODDQKIQNANOGCV-AWEZNQCLSA-N 430.486 2.468 70 50 IEIA COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O 218148549 WJFARSTYZFVLBJ-IBGZPJMESA-N 425.872 2.464 70 50 IEIA COCc1cc(=O)c(O)c([C@@H](CC(N)=O)c2cc3ccccc3n(CC(C)C)c2=O)o1 217711042 BUKHVVBFVFAEGA-INIZCTEOSA-N 426.469 2.470 70 50 IEIA biogenic COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@H]2C(=O)c1ccc(F)cc1 217577753 RCOXOIANDIFCLC-FUMNGEBKSA-N 436.439 2.447 70 50 IEIA COc1cc2c(cc1OC)CC(=O)N(CC(=O)NC[C@@H]1CCCN3CCCC[C@H]13)C=C2 217753645 IPOAWKNNMBGULF-AZUAARDMSA-N 427.545 2.440 70 50 IEIA biogenic COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCOCC2)cc(=O)c1O 218329598 GJGUAEUINHNKDO-CYBMUJFWSA-N 427.375 2.290 70 50 IEIA CC(C)Oc1ccc(-c2noc(CNC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)n2)cc1 217867186 WRRQELWYERUHMA-SFHVURJKSA-N 449.467 2.281 70 50 IEIA biogenic COc1ccc(CCNC(=O)Cn2ccc3c(NS(C)(=O)=O)cccc32)cc1OC 218161955 CHVJEPXJEYGGTF-UHFFFAOYSA-N 431.514 2.389 70 50 IEIA COCCn1c([C@H](C)NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 217931056 LWMWFNSARXBCGM-KXBFYZLASA-N 449.511 2.391 70 50 IEIA biogenic COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1 218077818 VBRBXVHSCBCRFL-FQEVSTJZSA-N 436.468 2.359 70 50 IEIA biogenic COC(=O)c1sc(NC(=O)[C@@H]2CS[C@H]3c4ccc(OC)c(OC)c4C(=O)N32)nc1C 218529644 WXNUFWVGTAXAGK-BTDLBPIBSA-N 449.510 2.464 70 50 IEIA O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12 217883889 VXENKVFMDBFXKA-PCCBWWKXSA-N 426.561 2.310 70 50 IEIA biogenic COCc1cc(=O)c(O)c([C@H](CC(N)=O)c2cc3ccccc3n(CC(C)C)c2=O)o1 217710943 BUKHVVBFVFAEGA-MRXNPFEDSA-N 426.469 2.470 70 50 IEIA biogenic COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCCc3nc(C)no3)C(C)(C)S[C@H]21 218606211 UEBJOBPGKPQUJB-QFBILLFUSA-N 432.502 2.103 70 50 IEIA O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCc1nnc2ccccn12 217842260 VSUAXLMCVNILOP-JOCHJYFZSA-N 438.447 2.161 70 50 IEIA biogenic COC(=O)[C@H](CCSC)NC(=O)c1cn(Cc2ccncc2)c(=O)c2ccccc12 217853896 MTIVDPLFQHKAGO-IBGZPJMESA-N 425.510 2.469 70 50 IEIA biogenic O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1n[nH]c(CCc2ccccc2)n1 218386500 SHMWUKJIHRGVDP-SFHVURJKSA-N 432.484 2.429 70 50 IEIA CC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn12 217829663 QTCZINAUBZZPOB-ROUUACIJSA-N 434.500 2.464 70 50 IEIA biogenic NC(=O)CN1CCN(C(=O)[C@H](Oc2ccc(Br)cc2)c2ccccc2)CC1 216889281 PSZSZJZJHDVPGN-LJQANCHMSA-N 432.318 2.199 70 50 IEIA COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NC[C@@H]2CCCN3CCCC[C@H]23)C1=O 217731063 DXQGTGMFTKCJFO-YSIASYRMSA-N 442.560 2.277 70 50 IEIA biogenic CCOC(=O)c1csc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)n1 218325256 XRQWKWMNHSZYRM-LBPRGKRZSA-N 436.877 2.422 70 50 IEIA COC(=O)[C@H](CCSC)NC(=O)c1cn(Cc2ccccn2)c(=O)c2ccccc12 217791306 HTRYCUMYQDGGFN-IBGZPJMESA-N 425.510 2.469 70 50 IEIA biogenic COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1OC 217723609 DMYOOPSREMVGOU-XXPWESIGSA-N 433.464 2.135 70 50 IEIA COc1ccc(N2C(=O)N[C@@H](CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)C2=O)cc1 218031024 GIEBOJNVUUTFQJ-FFZOFVMBSA-N 428.533 2.281 70 50 IEIA biogenic O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1nnc2ccccn12 217842310 VSUAXLMCVNILOP-QFIPXVFZSA-N 438.447 2.161 70 50 IEIA biogenic COc1cc(OC)c(OC)c([C@H](c2sc3nc(C)nn3c2O)N2CCN(C)CC2)c1 218608344 ASZWJANLOPPDCO-MRXNPFEDSA-N 433.534 2.167 70 50 IEIA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2 218413561 VLBNGUBMEYSXEG-QGZVFWFLSA-N 446.481 2.266 70 50 IEIA O=C(CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O)NCCCCCc1nnc2ccccn12 218428379 NLLINICINVEINH-KRWDZBQOSA-N 438.488 2.052 70 50 IEIA COc1ccc(CCN2C[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc1OC 217709002 BILVACWSJNEWCP-PWRODBHTSA-N 443.588 2.476 70 50 IEIA biogenic O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccc(O)cc1 217680954 SSAPRFVHKODNEE-NRFANRHFSA-N 434.496 2.476 70 50 IEIA biogenic O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCCCCc1nnc2ccccn12 218385476 RXOIJRJERCSEAM-IBGZPJMESA-N 448.527 2.112 70 50 IEIA NC(=O)CN1CCN(C(=O)[C@@H](Oc2ccc(Br)cc2)c2ccccc2)CC1 216889241 PSZSZJZJHDVPGN-IBGZPJMESA-N 432.318 2.199 70 50 IEIA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1 217828526 URNVCQHOXBBQFU-SFHVURJKSA-N 443.467 2.151 70 50 IEIA biogenic CCN1CCN([C@@H](c2ccc(OC)c(OC)c2OC)c2sc3ncnn3c2O)CC1 218523769 WYRYBVOYFQEDCI-HNNXBMFYSA-N 433.534 2.249 70 50 IEIA NC(=O)C[C@@H](c1ccc(OC(F)(F)F)cc1)c1oc(CN2CCOCC2)cc(=O)c1O 218505475 JXEFUPCLSZUHPQ-HNNXBMFYSA-N 442.390 2.084 70 50 IEIA COc1ccc(N2C(=O)N[C@@H](CC(=O)N[C@@H](c3ccccc3)c3nccn3C)C2=O)cc1 218521449 YYTSFLYMBRINAV-ICSRJNTNSA-N 433.468 2.149 70 50 IEIA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cccc(OCC(N)=O)c1)CC(=O)O2 217977229 ZXXFSZFIBNSSGV-AWEZNQCLSA-N 437.404 2.315 70 50 IEIA biogenic CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cccc(OCC(N)=O)c1)CC(=O)O2 217977291 ZXXFSZFIBNSSGV-CQSZACIVSA-N 437.404 2.315 70 50 IEIA biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2 218413630 VLBNGUBMEYSXEG-KRWDZBQOSA-N 446.481 2.266 70 50 IEIA COc1cc(N2C(=O)N[C@@H](CC(=O)N3CCc4ccccc4C3)C2=O)cc(OC)c1OC 218069473 QRUMHGBBUWNVFX-KRWDZBQOSA-N 439.468 2.112 70 50 IEIA biogenic COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1 217750194 BYMGKCUJVNOIFM-FQEVSTJZSA-N 425.485 2.003 70 50 IEIA biogenic COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2=O)cc1 218616631 QGMMXMQDEYTJER-NRFANRHFSA-N 436.512 2.245 70 50 IEIA NC(=O)C[C@H](c1ccc(OC(F)(F)F)cc1)c1oc(CN2CCOCC2)cc(=O)c1O 218505388 JXEFUPCLSZUHPQ-OAHLLOKOSA-N 442.390 2.084 70 50 IEIA O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCCc1nc(-c2ccccc2)no1 218251693 FZUPVNNFJKRJCO-SFHVURJKSA-N 433.468 2.316 70 50 IEIA CC(=O)c1cn(CCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12 217854606 ZWGNPSHIQSNQIA-FQEVSTJZSA-N 432.480 2.491 70 50 IEIA biogenic O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H](CO)c1ccccc1 217635370 INJMWNRTRNPIEF-LEWJYISDSA-N 434.496 2.261 70 50 IEIA biogenic COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)NCCc1nc(C)no1 218606450 UEBJOBPGKPQUJB-APWZRJJASA-N 432.502 2.103 70 50 IEIA Cc1ccc(C(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)C(F)(F)F)cc1 306145198 HWQFGEIQOJHZHR-QVHKTLOISA-N 440.392 2.263 70 50 IEIA COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)NCCc1nc(C)no1 218606286 UEBJOBPGKPQUJB-LPHOPBHVSA-N 432.502 2.103 70 50 IEIA O=C(C[C@@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12 217615521 LTJWZSPXQHRKOC-YSIASYRMSA-N 430.524 2.059 70 50 IEIA biogenic COc1ccc(CCN2C[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc1OC 217709072 BILVACWSJNEWCP-PCCBWWKXSA-N 443.588 2.476 70 50 IEIA COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3ncccc3C)C2=O)cc1OC 218288721 KTXVYUUPELHLLY-INIZCTEOSA-N 426.473 2.289 70 50 IEIA COc1cc(N2C[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)CC2=O)cc(OC)c1OC 217692280 WBIHFVSNQDFSIS-YQVWRLOYSA-N 445.560 2.446 70 50 IEIA biogenic O=c1cc(CN2CCOCC2)oc(CN2CCN(C/C=C/c3ccccc3)CC2)c1O 218307536 HUKQAOSOVYZYHT-QPJJXVBHSA-N 425.529 2.009 70 50 IEIA CC(C)C[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn12 217829749 QTCZINAUBZZPOB-ZWKOTPCHSA-N 434.500 2.464 70 50 IEIA biogenic Cc1cc(N2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)nc2ccccc12 217664729 FHNUZSVBVLPZSN-NRFANRHFSA-N 443.507 2.333 70 50 IEIA biogenic COc1ccc(Cc2nc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n[nH]2)cc1 218109897 AKXFEXWZTTYSIS-MPGHIAIKSA-N 430.534 2.068 70 50 IEIA biogenic COc1cc(OC)c(OC)c([C@@H](c2sc3nc(C)nn3c2O)N2CCN(C)CC2)c1 218608259 ASZWJANLOPPDCO-INIZCTEOSA-N 433.534 2.167 70 50 IEIA CCN1CCC[C@H]1CNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 218364118 YLYGPNWDUGLILD-PXNSSMCTSA-N 425.533 2.012 70 50 IEIA CN(C)CCn1cnc2cc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)ccc21 217835358 OTZZDDSITCUCDX-SFHVURJKSA-N 434.500 2.067 70 50 IEIA biogenic O=C(CC[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O)NC[C@@H]1CCCN2CCCC[C@H]12 217776794 FPPMXMWOWPPVBM-YSIASYRMSA-N 430.524 2.407 70 50 IEIA biogenic COc1ccc([C@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)c2ccccc12 218058968 RNFASTIHJMKARQ-IBGZPJMESA-N 438.480 2.347 70 50 IEIA biogenic COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(C(=O)N2CCNC2=O)cc1 218275673 HCGNWNWGTWKPNT-MRXNPFEDSA-N 439.424 2.110 70 50 IEIA CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 218120642 XXHWMOIOWIGRNO-DOTOQJQBSA-N 425.938 2.310 70 50 IEIA COC(=O)c1sc(NC(=O)[C@@H]2CS[C@@H]3c4ccc(OC)c(OC)c4C(=O)N23)nc1C 218529801 WXNUFWVGTAXAGK-DYZYQPBXSA-N 449.510 2.464 70 50 IEIA COc1ccc(-c2cc(C(=O)NCCc3ccccn3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 218310768 ZKXFVGMEAZNOGF-GOSISDBHSA-N 440.525 2.286 70 50 IEIA COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCOCC2)cc(=O)c1O 218329680 GJGUAEUINHNKDO-ZDUSSCGKSA-N 427.375 2.290 70 50 IEIA COc1ccc([C@@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)c2ccccc12 218059026 RNFASTIHJMKARQ-LJQANCHMSA-N 438.480 2.347 70 50 IEIA biogenic COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3ccc4c(c3)COC4=O)C2=O)cc1 217657351 LSSXEMQOKYEDME-IBGZPJMESA-N 437.452 2.247 70 50 IEIA biogenic COc1ccc(CCNC(=O)Cn2c(C)nc3cc(OC)c(OC)cc3c2=O)cc1OC 217880598 QRFRLDBJZAUPCJ-UHFFFAOYSA-N 441.484 2.098 70 50 IEIA biogenic CCN1CCN([C@H](c2ccc(OC)c(OC)c2OC)c2sc3ncnn3c2O)CC1 218523696 WYRYBVOYFQEDCI-OAHLLOKOSA-N 433.534 2.249 70 50 IEIA Cc1onc(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)c1I 1875335354 DYWCGVSQONYOFF-UHFFFAOYSA-N 426.163 2.433 70 50 IEIA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(C(=O)N2CCNC2=O)cc1 218275716 HCGNWNWGTWKPNT-INIZCTEOSA-N 439.424 2.110 70 50 IEIA CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 218120569 XXHWMOIOWIGRNO-NVXWUHKLSA-N 425.938 2.310 70 50 IEIA COC(=O)c1sc(NC(=O)[C@H]2CS[C@@H]3c4ccc(OC)c(OC)c4C(=O)N23)nc1C 218529887 WXNUFWVGTAXAGK-BMLIUANNSA-N 449.510 2.464 70 50 IEIA O=C(Nc1ccc(OS(=O)(=O)F)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1 1875382090 QJFNLYDMTFTPKZ-UHFFFAOYSA-N 425.413 2.409 70 50 IEIA COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3cccc(C)n3)C2=O)cc1OC 218270978 VWSMTMFGSXZBIE-INIZCTEOSA-N 426.473 2.289 70 50 IEIA