smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n(C)c1=O 789913 KDZNUMNJHWSECS-UHFFFAOYSA-N 446.489 -0.143 0 50 IBAA Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(N4CCCNC4=O)CC3)ccc21 439603112 JIHJWULDQADKMF-UHFFFAOYSA-N 443.508 0.397 0 50 IBAA Cc1ccccc1OC[C@H](O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)n(C)c(=O)n2C 5360325 DUJGWNODLRGPLJ-MRXNPFEDSA-N 442.520 -0.066 0 50 IBAA CNS(=O)(=O)CCC(=O)NC[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1CCNC1=O 1875322375 QNGYNTRUISHOBT-DOTOQJQBSA-N 436.534 -0.478 0 50 IBAA Nc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 912868 ZLZILTLINPYESW-UHFFFAOYSA-N 425.916 -0.036 0 50 IBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H](NC(=O)CN2CCCCS2(=O)=O)[C@H]1C 1875322627 ZBQNAJCCEPZYQV-FVQBIDKESA-N 446.595 -0.171 0 50 IBAA C[C@@H](NC(=O)CNC(=O)c1ccoc1)C1(O)CN(C(=O)CS[C@@H]2CCOC2=O)C1 1875346300 ZOIKIQFKJJAQEL-DGCLKSJQSA-N 425.463 -0.864 0 50 IBAA C[C@@H](NC(=O)CN(C)S(C)(=O)=O)c1ccc(CNC(=O)CN(C)S(C)(=O)=O)cc1 225577247 ICIVWMUYBMFAEI-CYBMUJFWSA-N 448.567 -0.737 0 50 IBAA O=C(NCc1cccc(CNC(=O)C(=O)NC[C@H]2CCCO2)c1)C(=O)NC[C@H]1CCCO1 8935255 AXWKSNPIOGRPMV-QZTJIDSGSA-N 446.504 -0.491 0 50 IBAA CN(CC(=O)Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)Cc1cnccn1 2325900025 IGPMFHXKWFXAQN-MRXNPFEDSA-N 436.428 -0.052 0 50 IBAA CCc1nnc2n1C[C@@H](NC(=O)COCC(=O)N[C@H]1CCc3nnc(CC)n3C1)CC2 2325721733 SBURAEVKAGJWDM-KBPBESRZSA-N 430.513 -0.427 0 50 IBAA COCCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)N(CC(N)=O)c1ccccc12 9695516 XVBHNOLYMPQYQT-OAQYLSRUSA-N 445.428 -0.407 0 50 IBAA COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)C3(N)CC3)C[C@@H]1NC2=O 952865729 RCVJQWJUERMSSK-YJBOKZPZSA-N 442.476 -0.304 0 50 IBAA CNC(=O)CCCCC(=O)N1CCCC2(CCN(C(=O)CNS(=O)(=O)NC)CC2)C1 1875322257 NLFQWFBAZHMYHY-UHFFFAOYSA-N 445.586 -0.422 0 50 IBAA CC(=O)N[C@H]1[C@H](OCCCCC(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 613821298 CIMKBXFSXWOMDK-IQZDNPOKSA-N 447.437 -0.086 0 50 IBAA CC(=O)N[C@@H](CC(=O)NC1([C@@H]2CCCN2C(=O)c2csc(C(C)=O)n2)CC1)C(N)=O 1875322624 YYKPTJCYICNMJD-JSGCOSHPSA-N 435.506 -0.021 0 50 IBAA NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 19891877 ATUQMBJMFAUUET-QGZVFWFLSA-N 428.445 -0.053 0 50 IBAA CN(C)S(=O)(=O)c1ccc(N2CCN(C[C@@H]3CCOC3)CC2)c(S(N)(=O)=O)c1 252480265 BZEFPJMADFKWEJ-AWEZNQCLSA-N 432.568 -0.257 0 50 IBAA COCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O 96503349 BPYWOIZSFVKCGV-UHFFFAOYSA-N 446.497 -0.853 0 50 IBAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3CC(=O)NC(=O)C3)cc2)n1 39472737 ZTXWWRIDISEKNW-UHFFFAOYSA-N 432.462 -0.209 0 50 IBAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C 1071579 HVMZVEDTJVRGDM-UHFFFAOYSA-N 431.405 -0.124 0 50 IBAA O=C(CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)NCC1(C(=O)O)CCC1 2325897344 UVTBNSTZBPHKBS-ZDUSSCGKSA-N 442.428 -0.129 0 50 IBAA O=C1c2c(O)cccc2[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2cc(CO)cc(O)c21 1857741807 CPUHNROBVJNNPW-NMSVFPIZSA-N 434.397 -0.960 0 50 IBAA biogenic COC[C@@H]1CCN(C(=O)NCCS(=O)(=O)CCNC(=O)N2CC[C@@H](COC)C2)C1 2325735303 ZLJMOSYNBWNOKR-HZPDHXFCSA-N 434.559 -0.243 0 50 IBAA Cc1c(CC(=O)NC[C@@]2(c3nccn3C)NC(=O)NC2=O)c(=O)oc2cc(O)ccc12 2325878350 MBVDJKJVIGLLKN-FQEVSTJZSA-N 425.401 -0.066 0 50 IBAA CN(C)C(=O)CN1[C@H]2CC[C@H]1CC(NC(=O)CCc1nc3c(O)nc(=O)n(C)c3[nH]1)C2 1323968137 IAZFCCHWILAENL-STQMWFEESA-N 431.497 -0.505 0 50 IBAA CCOC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(CO)[C@@H]3[C@H](O)C[C@@]12C 257348174 BXPUXJBWUOQURB-VWWAMKQDSA-N 428.522 -0.287 0 50 IBAA CCS(=O)(=O)N1CCCC[C@H]1C(=O)NCCC(=O)NCc1cn([C@H](C)C(=O)O)nn1 1875355414 JVXHLZNBYIYRRK-OCCSQVGLSA-N 444.514 -0.750 0 50 IBAA CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)CN3CCN(c4ncccn4)CC3)CC(=O)N21 1857721360 LIDVUQJNYRIKRM-ULQDDVLXSA-N 430.509 -0.391 0 50 IBAA CC(=O)N[C@@H](CC(=O)NC1([C@H]2CCCN2C(=O)c2csc(C(C)=O)n2)CC1)C(N)=O 1875322623 YYKPTJCYICNMJD-GXTWGEPZSA-N 435.506 -0.021 0 50 IBAA C[C@H]1CN(C(=O)C(=O)N(C)C[C@@H](O)c2ccnn2C)CCN1c1nccn2cnnc12 2325879153 KKCIQBBEUVUPQT-DZGCQCFKSA-N 427.469 -0.913 0 50 IBAA N=c1nc2c(ncn2C2CN(C(=O)CCNC(=O)c3ccc(-c4nn[nH]n4)cc3)C2)c(N)[nH]1 1875352962 HIQIUNRDQCPNKI-UHFFFAOYSA-N 448.451 -0.795 0 50 IBAA CCS(=O)(=O)N1CCCC[C@H]1C(=O)NCCC(=O)NCc1cn([C@@H](C)C(=O)O)nn1 1875355413 JVXHLZNBYIYRRK-JSGCOSHPSA-N 444.514 -0.750 0 50 IBAA O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)NC4(C(=O)O)CCC4)c3C2=O)C(=O)N1 2325897463 XPYKCEPWPIABPH-GFCCVEGCSA-N 428.401 -0.377 0 50 IBAA CC(=O)Nc1nc(O)c2c(ncn2[C@@H]2O[C@@H]3[C@H](OC(C)=O)C(=O)O[C@H]3[C@H]2OC(C)=O)n1 253529576 FZFDHYPNZKTUHT-VNUHZKFNSA-N 435.349 -0.824 0 50 IBAA COCCOCCOCCOCCOCCOCCOCCOCCOCCO 44076059 VVHAVLIDQNWEKF-UHFFFAOYSA-N 428.519 -0.242 0 50 IBAA in-vitro C[C@H](c1ccccc1)N1C[C@H](C(=O)NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1=O 2325819666 MKWDAMIPUXPJTF-TZMCWYRMSA-N 434.474 -0.501 0 50 IBAA NC(=O)c1cc(C(=O)N2CC[C@H]([C@H]3CCCN3C(=O)c3cc4c(=O)[nH]ccn4n3)C2)on1 1875361630 XFZPDXSVXOPMQH-SMDDNHRTSA-N 439.432 -0.124 0 50 IBAA O=C(CCNC(=O)c1ccc(-c2nn[nH]n2)cc1)N[C@H]1CCN(c2ccc3nncn3n2)C1 1875351038 IWBMTZVDSPAVIY-HNNXBMFYSA-N 447.463 -0.181 0 50 IBAA COC(=O)C1(NS(=O)(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CCC1 2325899245 WZRIOKLEXKARQN-CYBMUJFWSA-N 435.458 -0.178 0 50 IBAA CCOC(=O)[C@@H]1CN(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C[C@H](O)[C@@H]1O 2325860279 BEWSZEPPLIDYGN-JTDSTZFVSA-N 432.477 -0.360 0 50 IBAA Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1Sc1nc2c(nc1C)c(=O)n(C)c(=O)n2C 149828595 GPLKCIGKFXBQGK-UHFFFAOYSA-N 442.461 -0.864 0 50 IBAA O[C@H]1CO[C@@H](Nc2ccc(-c3ccc(N[C@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)cc3)cc2)[C@@H](O)[C@H]1O 239412406 SQRLDTUOKPXCBN-CDKGFNLYSA-N 448.472 -0.945 0 50 IBAA CC(=O)Nc1nc(O)c2c(ncn2[C@@H]2O[C@@H]3[C@H](OC(C)=O)C(=O)O[C@@H]3[C@H]2OC(C)=O)n1 253529575 FZFDHYPNZKTUHT-QKZHPOIUSA-N 435.349 -0.824 0 50 IBAA O=C1CC[C@@H](N2Cc3c(C(=O)N4C[C@@H]5COC[C@]5(C(=O)O)C4)cccc3C2=O)C(=O)N1 2325897407 WDMYZCLOSNLROH-GKABBXAVSA-N 427.413 -0.379 0 50 IBAA Cn1ccnc1[C@]1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)NC(=O)NC1=O 1875328848 ORCYILFYDDOPAZ-IBGZPJMESA-N 446.489 -0.331 0 50 IBAA CC(C)N1C[C@H](NC(=O)C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)CC1=O 1875256505 CSKFEWVUNBVMEF-GOSISDBHSA-N 429.521 -0.428 0 50 IBAA NOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 104530545 OLCOSDGJNTXSBD-VYDXJSESSA-N 434.559 -0.232 0 50 IBAA O=C1CC[C@H](N2Cc3c(OCC(=O)N4CCOC[C@@H]4C(=O)O)cccc3C2=O)C(=O)N1 2325896601 AUMQKGWMDCPTMS-UONOGXRCSA-N 431.401 -0.862 0 50 IBAA CNC(=O)NC1CN(C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)C1 252508399 XMTSZFQLCQMWPL-INIZCTEOSA-N 426.495 -0.100 0 50 IBAA O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CNCCN2C(=O)[C@H](Cc2ccccc2)N1 952863152 TZCXYQFVKQVQLY-ZWKOTPCHSA-N 425.493 -0.784 0 50 IBAA O=C1N[C@@H](C(=O)NCc2cn(C3CN(C(=O)[C@H]4CCCc5nn[nH]c54)C3)nn2)[C@@H]2CC[C@H]12 1875322604 YJAUXWWSHASQJY-XJIUQZFPSA-N 439.480 -0.960 0 50 IBAA CN1C(=O)C[C@@H](CNC(=O)C23CCC(C(=O)NC[C@@H]4CC(=O)N(C)C4=O)(CC2)CC3)C1=O 2325750108 KEGHXOOFVDKMHX-KAJWEHKCSA-N 446.504 -0.431 0 50 IBAA CCCc1nc(C)c(C(=O)N2CC3(C2)[C@H](NC(=O)[C@H]2CCC(=O)N2)CCS3(=O)=O)o1 2325850853 JOVIYSFBKGIXAF-CHWSQXEVSA-N 438.506 -0.288 0 50 IBAA O=C(CN1CCOc2ccccc2C1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 952962127 BJXFPRVZYUIPOA-UHFFFAOYSA-N 438.550 -0.008 0 50 IBAA O=C(CN1C(=O)c2ccccc2C1=O)NCCNC(=O)CN1C(=O)c2ccccc2C1=O 15637109 YFIADNKOCQXHCO-UHFFFAOYSA-N 434.408 -0.189 0 50 IBAA COC(=O)c1cc(=NC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)[nH]n1C 2325776634 FGFWXKKDCZZTLY-UHFFFAOYSA-N 430.469 -0.391 0 50 IBAA O=C1CC[C@@H](N2Cc3c(OCC(=O)N4CCOC[C@H]4C(=O)O)cccc3C2=O)C(=O)N1 2325896600 AUMQKGWMDCPTMS-KGLIPLIRSA-N 431.401 -0.862 0 50 IBAA CCCCn1c(=O)nc(O)c2c1nc(CN=c1ccn(CCN3CCNC3=O)[nH]1)n2C 1875352888 DZQKTMMLHMWRNC-UHFFFAOYSA-N 429.485 -0.109 0 50 IBAA C[C@H](C(=O)NCc1cccc([C@@]2(C)NC(=O)NC2=O)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O 1339772728 ZVYMIQULVNVUCF-JBTVLMAYSA-N 440.456 -0.092 0 50 IBAA CC(=O)OC[C@H]1O[C@@H](O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 97756648 VHMUDSSZBIYPEM-FLXNRXMOSA-N 435.385 -0.205 0 50 IBAA C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCCC(=O)[C@@H]2CO2)NC1=O 15267988 GNYCTMYOHGBSBI-JBXGNFEISA-N 436.509 -0.596 0 50 IBAA biogenic O=C1CNCCCCNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cccc(c2)OCCN1 1857711233 PANNYNKUERZDAR-SFHVURJKSA-N 428.493 -0.255 0 50 IBAA C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1=O 2325819664 MKWDAMIPUXPJTF-JSGCOSHPSA-N 434.474 -0.501 0 50 IBAA COc1ccc(S(=O)(=O)N[C@H](C(=O)NCCN2CCN(C)C(=O)C2)C(C)C)cc1 170598707 DBTFRZBJYCDSDW-SFHVURJKSA-N 426.539 -0.112 0 50 IBAA Cc1cc2ncn(C[C@@H](O)CNC(=O)CCn3cc(C(N)=O)c(O)nc3=O)c2cc1C 2325826013 LOHFDWNCBXJIAM-ZDUSSCGKSA-N 428.449 -0.418 0 50 IBAA O=C(CCn1c(=O)nc(O)c2ccccc21)N1CC(O)(c2cn(CCCCO)nn2)C1 2325868879 OIORAOHTJMDZSG-UHFFFAOYSA-N 428.449 -0.414 0 50 IBAA COc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCN2CCOCC2)cc1C 23116784 RACWDEGZEPWTIE-SJLPKXTDSA-N 432.564 -0.135 0 50 IBAA O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCO 96503526 BGBLNDCLYGWOKM-UHFFFAOYSA-N 442.502 -0.414 0 50 IBAA CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@@H]1O[C@@H](n1cc(Br)c(O)nc1=O)[C@H]2OC(C)=O 253529588 QKMYCIHZVJKDMO-UWKFXHKCSA-N 433.167 -0.602 0 50 IBAA C[C@]1(NC(=O)Cc2nc3nc4c(c(=O)n3[nH]2)CCCC4)CC2(CCNCC2)OC[C@@H]1O 1704327362 CUFCRSSAUKRBNN-YWZLYKJASA-N 430.509 -0.383 0 50 IBAA CCCS(=O)(=O)N[C@H](C)C(=O)N1CCC(CN(C)C(=O)C2=NNC(=O)CC2)CC1 1875322468 UTWQIOOOSCPUFR-CYBMUJFWSA-N 429.543 -0.333 0 50 IBAA C[C@H]1CN(C(=O)c2coc(S(N)(=O)=O)c2)CCN1C(=O)C[C@@H]1CCS(=O)(=O)C1 1875317108 OVKHYZSHIBKZSA-RYUDHWBXSA-N 433.508 -0.575 0 50 IBAA CC(=O)N1CCOC[C@H]1C(=O)N(C)CCCCN(C)C(=O)[C@@H]1COCCN1C(C)=O 2325713840 KXGUBCMJMKMKGO-ROUUACIJSA-N 426.514 -0.822 0 50 IBAA C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1 1875252868 RRHYQZVHRCDXAU-LBPRGKRZSA-N 439.476 -0.428 0 50 IBAA Cn1ccc(N2CC[C@H](NC(=O)CSCC(=O)N[C@H]3CCN(c4ccn(C)n4)C3)C2)n1 2325723898 RRVCGZXSVIZSQY-HOTGVXAUSA-N 446.581 -0.023 0 50 IBAA CNC(=O)CNC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ncc[nH]1)C2 2356162628 NPQVGUDHNLQSRI-WHSLLNHNSA-N 432.525 -0.395 0 50 IBAA 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