smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN1C(=O)C(=CN[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)C(=O)N(C)C1=O 20411127 SWFXBXZUKIQEGK-RGNHYFCHSA-N 382.398 -0.974 10 40 GBCB biogenic CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCN2CCOCC2)N(C)C)cc1 22998778 NWRTVGDPTNPTMA-SFHVURJKSA-N 391.516 -0.080 10 40 GBCB CCN1C(=O)[C@@H]2[C@@H](c3ccc(N(C)C)cc3)N[C@@](CO)(C(=O)OC)[C@@H]2C1=O 19526808 MSFSFIKKXOMASX-XTDOFWJNSA-N 375.425 -0.078 10 40 GBCB O=C1/C(=C/c2ccccc2)SC(=S)N1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 5430516 ZCYBHXIIHMGYMO-RORZWGSUSA-N 383.447 -0.312 10 40 GBCB O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/NCCN1CCNCC1 19362780 GQYUIXPJLUYVRG-VAWYXSNFSA-N 377.445 -0.048 10 40 GBCB O=C1/C(=C\c2ccccc2)SC(=S)N1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 6568064 ZCYBHXIIHMGYMO-DBVJWBOYSA-N 383.447 -0.312 10 40 GBCB CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC=C1C(=O)NC(=O)NC1=O 59490004 HZXULUQSDXEYDA-UHFFFAOYSA-N 398.357 -0.989 10 40 GBCB COCC(=O)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(O)c(O)c3)C2)C1 604381783 ODNVMSVLCIVCGE-OAHLLOKOSA-N 377.441 -0.158 10 40 GBCB biogenic,in-vitro O=C1NC(=S)NC(=O)C1=Cc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 1621541 XCWNXFLFZLFHAB-UHFFFAOYSA-N 386.414 -0.485 10 40 GBCB O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NCCN1CCNCC1 19997612 PRQQZYYATRBBNZ-DTQAZKPQSA-N 389.431 -0.175 10 40 GBCB O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 3067108 PBGGGFOCVKDSMT-UHFFFAOYSA-N 396.450 -0.466 10 40 GBCB COc1ccc(CN2C(=O)NC(=O)/C(=C\NCCN3CCNCC3)C2=O)cc1 100765598 MUNKDUJRPRUKKS-FOWTUZBSSA-N 387.440 -0.348 10 40 GBCB O=C1NC(=O)C(=CNc2cccc(NC=C3C(=O)NC(=O)NC3=O)c2)C(=O)N1 3470684 PWJDPNITLQPHPR-UHFFFAOYSA-N 384.308 -0.990 10 40 GBCB CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCCN2CCOCC2)N(C)C)cc1 22998780 NWRTVGDPTNPTMA-GOSISDBHSA-N 391.516 -0.080 10 40 GBCB COCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1 22733919 FMUPLAFIJACOBY-GOSISDBHSA-N 390.484 -0.069 10 40 GBCB CN(C)C(=O)CN1[C@@H]2CN(Cc3ccc(O)c(O)c3)C[C@@H]2OCCS1(=O)=O 1534645808 HICULYAHUOCGFS-CJNGLKHVSA-N 399.469 -0.599 10 40 GBCB O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NCCN1CCNCC1 100781712 PRQQZYYATRBBNZ-SSZFMOIBSA-N 389.431 -0.175 10 40 GBCB COCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 22594180 XAKMCYZGIFXGBY-SFHVURJKSA-N 391.516 -0.080 10 40 GBCB CN1C(=O)C(=C/C=C/C2C(=O)N(C)C(=S)N(C)C2=O)C(=O)N(C)C1=S 100256860 QYMJOSXSAMGWEZ-AATRIKPKSA-N 380.451 -0.484 10 40 GBCB C[C@@H]1O[C@H](Nc2ccccc2N[C@@H]2O[C@H](C)C[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 4357686 YVOCVTUPLXAKTB-MEAKJQEHSA-N 384.429 -0.805 10 40 GBCB Cc1cccc(N2C(=O)NC(=O)/C(=C/NC34CN5CN(CN(C5)C3)C4)C2=O)c1 95108943 IQHCQDQPEDQEGN-UUASQNMZSA-N 382.424 -0.391 10 40 GBCB Cn1c(=O)c2c(ncn2CCNC[C@H](O)c2ccc(O)c(O)c2)n(C)c1=O 1843003 WMCMJIGLYZDKRN-ZDUSSCGKSA-N 375.385 -0.832 10 40 GBCB biogenic,investigational COc1ccc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)cc1 4271543 QEGPMZBPZIFNJF-UHFFFAOYSA-N 394.453 -0.397 10 40 GBCB O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C/NC(CO)(CO)CO 6198216 HIGOXROPBWWVAN-RIYZIHGNSA-N 385.376 -0.388 10 40 GBCB O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/NCCN1CCNCC1 19367638 MKOQOKSRSKIEPW-SDNWHVSQSA-N 377.445 -0.048 10 40 GBCB COc1ccc(CN2C(=O)NC(=O)/C(=C/NCCN3CCNCC3)C2=O)cc1 19995157 MUNKDUJRPRUKKS-VBKFSLOCSA-N 387.440 -0.348 10 40 GBCB Cc1cc(CN2CCN(CCO)CC2)c(O)c(CN2CCN(CCO)CC2)c1 19365154 CICIDLFQOZMTLL-UHFFFAOYSA-N 392.544 -0.080 10 40 GBCB Oc1ccccc1CN[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1 1549160258 CAKNZRCYKCNWIV-IPMKNSEASA-N 389.456 -0.266 10 40 GBCB COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 22733921 FMUPLAFIJACOBY-SFHVURJKSA-N 390.484 -0.069 10 40 GBCB C[C@@H]1O[C@H](Nc2ccccc2N[C@@H]2O[C@H](C)C[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 4357677 YVOCVTUPLXAKTB-LLRFDILLSA-N 384.429 -0.805 10 40 GBCB O=C1/C(=C/c2ccccc2)SC(=S)N1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 5430515 ZCYBHXIIHMGYMO-UXUOTWFBSA-N 383.447 -0.312 10 40 GBCB O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCCN1CCNCC1 19368032 UTQXJQKUAUNZTE-RVDMUPIBSA-N 391.472 -0.052 10 40 GBCB O=C(O)CNC(=O)CN/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 20389602 HDGRZMCQEHZYIV-BJMVGYQFSA-N 380.744 -0.403 10 40 GBCB O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C\NC(CO)(CO)CO 100465189 HIGOXROPBWWVAN-ZSOIEALJSA-N 385.376 -0.388 10 40 GBCB Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccc(N2CCNC(=O)C2)cc1 31421699 FSCNINKAHYDSDK-UHFFFAOYSA-N 385.424 -0.443 10 40 GBCB NC(=O)C1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccccc3O)[C@H]3CO[C@@H]2O3)CC1 12529667 NAMJLSZEXJBDMC-ZQOJQMTGSA-N 377.441 -0.468 10 40 GBCB biogenic,in-vitro CCN1C(=O)[C@H]2[C@H](C1=O)[C@](CO)(C(=O)OC)N[C@H]2c1ccc(N(C)C)cc1 245230168 MSFSFIKKXOMASX-QCUYGVNKSA-N 375.425 -0.078 10 40 GBCB COCCN1C(=O)/C(=C\NNS(=O)(=O)c2ccc(C)cc2)C(=O)NC1=S 9282913 YDHMABPNSYJZIG-XFXZXTDPSA-N 398.466 -0.448 10 40 GBCB O=C1/C(=C\c2ccccc2)SC(=S)N1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 6568063 ZCYBHXIIHMGYMO-HFUOVROASA-N 383.447 -0.312 10 40 GBCB COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)N1CCOCC1 9234422 YFCZIPIULSXUQQ-UHFFFAOYSA-N 389.364 -0.318 10 40 GBCB Cc1ccc(N2C(=O)/C(=C/NCC(=O)NCC(=O)O)C(=O)NC2=S)cc1 20393525 VJUVVPPVGSJWAV-IZZDOVSWSA-N 376.394 -0.583 10 40 GBCB COc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1 2926008 JUTBSFDHDJQJDI-UHFFFAOYSA-N 380.426 -0.109 10 40 GBCB CCN1C(=O)[C@@H]2[C@H](c3ccc(N(C)C)cc3)N[C@@](CO)(C(=O)OC)[C@@H]2C1=O 19526809 MSFSFIKKXOMASX-XMDUPGNXSA-N 375.425 -0.078 10 40 GBCB C[C@H]1C[C@H](O)[C@H](O)[C@H](Nc2ccccc2N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)O1 4357681 YVOCVTUPLXAKTB-FOAIURDYSA-N 384.429 -0.805 10 40 GBCB C/C(=C1/SC(=S)N([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1=O)c1ccco1 5502442 MNYVNYZCEFMGJF-XNETURFPSA-N 387.435 -0.329 10 40 GBCB Cn1c(=O)c2c(ncn2CCNC[C@@H](O)c2ccc(O)c(O)c2)n(C)c1=O 1566349 WMCMJIGLYZDKRN-CYBMUJFWSA-N 375.385 -0.832 10 40 GBCB biogenic,investigational COc1ccc(-n2nnnc2CN2CCN(S(=O)(=O)N(C)C)CC2)cc1 23135124 WOTDNPGXSOABQK-UHFFFAOYSA-N 381.462 -0.405 10 40 GBCB C/C(=C1/SC(=S)N([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1=O)c1ccco1 5502440 MNYVNYZCEFMGJF-WRYKYGROSA-N 387.435 -0.329 10 40 GBCB C[C@H]1C[C@@H](O)[C@H](O)[C@H](Nc2ccccc2N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)O1 4357691 YVOCVTUPLXAKTB-DNRKZUHNSA-N 384.429 -0.805 10 40 GBCB COc1ccc(N2C(=O)/C(=C/NCCN3CCNCC3)C(=O)NC2=S)cc1 20623295 TUNHDOGNWRSZRQ-NTCAYCPXSA-N 389.481 -0.178 10 40 GBCB O=C1NC(=O)C(=CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1 6590085 ICWVZUYEGYSVML-UHFFFAOYSA-N 398.828 -0.104 10 40 GBCB COc1ccc(N2CCN(S(=O)(=O)CCNS(C)(=O)=O)CC2)cc1 9570277 AIEGEDNGYOKFDF-UHFFFAOYSA-N 377.488 -0.304 10 40 GBCB Cc1ccc(N2C(=O)NC(=O)/C(=C\NC34CN5CN(CN(C5)C3)C4)C2=O)cc1C 408533046 NYJMLYMGXCKWOL-OMCISZLKSA-N 396.451 -0.082 10 40 GBCB CN1C(=O)C(=CN[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)C(=O)N(C)C1=O 20411124 SWFXBXZUKIQEGK-DNSOKLHBSA-N 382.398 -0.974 10 40 GBCB biogenic CN1C(=O)C(=Cc2c(N3CCOCC3)nc3ccccn3c2=O)C(=O)N(C)C1=O 5557243 IICNOYMUKXUHKM-UHFFFAOYSA-N 397.391 -0.035 10 40 GBCB CN(C)C(=O)CN1[C@@H]2CN(Cc3ccccc3O)C[C@@H]2OCCS1(=O)=O 1534645762 ADNXESOAIROYSG-ZBFHGGJFSA-N 383.470 -0.305 10 40 GBCB CCN1C(=O)[C@H]2[C@@H](c3ccc(N(C)C)cc3)N[C@@](CO)(C(=O)OC)[C@@H]2C1=O 4856766 MSFSFIKKXOMASX-NXEZDXNNSA-N 375.425 -0.078 10 40 GBCB Cc1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc1N1N=C(C(=O)O)CC1=O 4016142 SEYODHVKSAPCBO-UHFFFAOYSA-N 378.340 -0.334 10 40 GBCB O=C1NC(=S)NC(=O)C1=Cc1ccc(OCC(=O)N2CCOCC2)cc1 4545614 ZDOPVVLJPZTSCI-UHFFFAOYSA-N 375.406 -0.162 10 40 GBCB Cn1c(NN/C=C2\C(=O)N=C(O)N(Cc3ccccc3)C2=O)cc(=O)n(C)c1=O 2414138 BNHIWSMTFZMJSZ-FMIVXFBMSA-N 398.379 -0.633 10 40 GBCB C/C(=C1\SC(=S)N([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1=O)c1ccco1 5430524 MNYVNYZCEFMGJF-PYOYNVGWSA-N 387.435 -0.329 10 40 GBCB CCN1C(=O)[C@H]2[C@H](c3ccc(N(C)C)cc3)N[C@@](CO)(C(=O)OC)[C@@H]2C1=O 4856760 MSFSFIKKXOMASX-MMMWYMCRSA-N 375.425 -0.078 10 40 GBCB CC(=O)N1CCN([C@@H]2[C@@H](O)[C@H](NCc3ccccc3O)[C@H]3CO[C@@H]2O3)CC1 12483133 UWWZYEBZRZZQKM-IEWDOMPSSA-N 377.441 -0.501 10 40 GBCB biogenic,in-vitro Cn1c(=O)c2c(ncn2CCCNC[C@@H](O)c2ccc(O)c(O)c2)n(C)c1=O 1566352 CKDJVBIDQUHGSK-CQSZACIVSA-N 389.412 -0.442 10 40 GBCB C/C(=C1\SC(=S)N([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1=O)c1ccco1 5430523 MNYVNYZCEFMGJF-NGSVPURTSA-N 387.435 -0.329 10 40 GBCB CCN1C(=O)[C@@H]2[C@H](c3ccc(N(C)C)cc3)N[C@](CO)(C(=O)OC)[C@@H]2C1=O 229940034 MSFSFIKKXOMASX-XLPNERPQSA-N 375.425 -0.078 10 40 GBCB Cn1c(=O)c2c(ncn2CCCNC[C@H](O)c2ccc(O)c(O)c2)n(C)c1=O 3635695 CKDJVBIDQUHGSK-AWEZNQCLSA-N 389.412 -0.442 10 40 GBCB O=C1NC(=S)NC(=O)C1=Cc1ccccc1C=C1C(=O)NC(=S)NC1=O 3068106 IUDFNUAREBPODP-UHFFFAOYSA-N 386.414 -0.485 10 40 GBCB COc1cccc(N2C(=O)/C(=C/NCCN3CCNCC3)C(=O)NC2=S)c1 19995888 FWVFUUBTYBQVSY-NTCAYCPXSA-N 389.481 -0.178 10 40 GBCB COc1ccccc1N1C(=O)/C(=C/NCCN2CCNCC2)C(=O)NC1=S 19370304 JWLZBLDSDLDTQQ-OUKQBFOZSA-N 389.481 -0.178 10 40 GBCB Cn1c(=O)c2[nH]c(/N=N/Nc3ccc(S(N)(=O)=O)cc3)nc2n(C)c1=O 8694806 AACNXZKQHFYFKZ-UHFFFAOYSA-N 378.374 -0.282 10 40 GBCB Cc1cc(CN(CC(=O)O)CC(=O)O)c(O)c(CN(CC(=O)O)CC(=O)O)c1 22114986 OHQPBRGLFSUSFH-UHFFFAOYSA-N 398.368 -0.357 10 40 GBCB COCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 22594185 XAKMCYZGIFXGBY-GOSISDBHSA-N 391.516 -0.080 10 40 GBCB CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](CO)(C(=O)OC)N[C@H]2c1ccc(N(C)C)cc1 245230169 MSFSFIKKXOMASX-YGTYGHESSA-N 375.425 -0.078 10 40 GBCB