smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1nn(C)c(C)c1S(=O)(=O)N1CCN2C(=O)CN(C)C(=O)[C@H]2C1 65423162 OSBDQWUVGNKRNG-LLVKDONJSA-N 355.420 -1.290 0 50 FAAA O=C(CN1C(=O)CNC1=O)N1C[C@@H](CO)C[C@H](CN2CCOCC2)C1 91985397 VCUJNQNZQRHTBD-OLZOCXBDSA-N 354.407 -1.673 0 50 FAAA CC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)cc1 239433518 XVIFZZGCCJWHHU-IBEHDNSVSA-N 354.359 -1.033 0 50 FAAA CC(=O)Nc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O 245377209 IWCWSRODNPRNLK-RBGFHDKUSA-N 354.359 -1.033 0 50 FAAA CN1CC(=O)N(CC(=O)NC[C@@H]2CCN(c3cnn(C)c(=O)c3)C2)C1=O 77470732 YFINHORAPWNWSW-NSHDSACASA-N 362.390 -1.383 0 50 FAAA NC(=O)c1cc(C(=O)N[C@H]2C[C@@H](CNC(=O)c3nccnc3N)C2)n[nH]1 1875317030 NCGRXACBXIARBA-OCAPTIKFSA-N 358.362 -1.181 0 50 FAAA CN1CC(=O)N2CCN(C(=O)Cn3nnc4ccccc4c3=O)C[C@@H]2C1=O 65431818 ZBFMXDWKABMJKG-CYBMUJFWSA-N 370.369 -1.697 0 50 FAAA CN(C)C(=O)CN1CCN(S(=O)(=O)C2CC2)[C@H]2CS(=O)(=O)C[C@H]21 77522605 PSPNHOMOFCGCHW-NEPJUHHUSA-N 365.477 -1.650 0 50 FAAA CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)c2n[nH]c3c2COCC3)[C@H]2CCO[C@H]21 219999644 PAPHYIKREVNLJM-CHULRUDVSA-N 356.404 -1.083 0 50 FAAA CCNC(=O)CN1C[C@@H]2COC[C@]2(C(=O)NCCOc2nonc2C)C1 1857696036 JCZIDBCLZUZEBU-MLGOLLRUSA-N 367.406 -1.042 0 50 FAAA O=C(C(=O)N1CCC[C@H](O)C1)N1CCC(N2CCCS2(=O)=O)CC1 2325878623 WJIMABPVNNAEHL-ZDUSSCGKSA-N 359.448 -1.004 0 50 FAAA Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O 13522378 RVFHZLGRQFCOKV-YONQLSNWSA-N 370.391 -1.827 0 50 FAAA biogenic O=c1cccc2n1C[C@H]1C[C@H]2CN([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C1 252443971 HQTFWAJOLFYCBA-SWOUWKELSA-N 352.387 -1.933 0 50 FAAA COCCn1cnnc1CN(C)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O 952972507 JZBSMBZCHLEQRG-UHFFFAOYSA-N 372.407 -1.857 0 50 FAAA CC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)=O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O 334161146 UYWGDBGHEPSJEQ-YIDVYQOGSA-N 355.343 -1.083 0 50 FAAA O=C(NCCCn1ccccc1=O)C(=O)NCCN1CCCS1(=O)=O 2325721883 GLUMECSYFHILSI-UHFFFAOYSA-N 370.431 -1.494 0 50 FAAA Cn1c(=O)c2cc(S(=O)(=O)N3C[C@@H](O)[C@H](F)C3)ccc2n(C)c1=O 952966599 VMNFDHAWJTYXLH-ZYHUDNBSSA-N 357.363 -1.060 0 50 FAAA O=C(Cn1cncn1)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 212820608 PTYFOORZVCYHNO-NEPJUHHUSA-N 363.403 -1.418 0 50 FAAA COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O 242463705 DHSJSCKOXMSVNH-LYYZXLFJSA-N 355.343 -1.170 0 50 FAAA NCCCN1C(=O)CC[C@@H]2CN(C(=O)CN3CC(=O)NC3=O)CC[C@@H]21 215044917 CYEIBPTXSGSCRD-NEPJUHHUSA-N 351.407 -1.274 0 50 FAAA CN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cc(=O)n(C)c(=O)n1C 85479482 VEEKSQSSXGMRER-UWVGGRQHSA-N 355.370 -1.092 0 50 FAAA Cn1c(CO)nnc1[C@@H]1CCCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1 216319613 PUWUBZZDYHYEDG-SNVBAGLBSA-N 362.390 -1.357 0 50 FAAA O=C1NC(=O)[C@@H](CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)N1 584893290 BDEOUWKFERYUET-GFCCVEGCSA-N 351.407 -1.259 0 50 FAAA O=C1[C@@H]2[C@@H](C(=O)N1CCO)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CCO)C(=O)[C@@H]21 244734862 NNCBLLLMELTIGX-MCBBMSHZSA-N 360.366 -1.765 0 50 FAAA CO[C@@H]1CS(=O)(=O)[C@@H]2CN(C(=O)[C@@H]3CNC[C@H]3c3cn(C)cn3)C[C@H]12 1875392080 OUXRYKUBVPCIGK-URFZWBKFSA-N 368.459 -1.007 0 50 FAAA COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O 4761071 FGFDVLZJGHFRKZ-XKNYDFJKSA-N 358.395 -1.802 0 50 FAAA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)CCn1ccc(O)nc1=O 1704338008 JYZHQGZPVUIRPA-QWRGUYRKSA-N 374.419 -1.638 0 50 FAAA O=S1(=O)CCN(S(=O)(=O)Cc2noc3c2COCC3)CCN1 1875317939 GUXSJTTWLYZZFZ-UHFFFAOYSA-N 351.406 -1.188 0 50 FAAA O=C(CN1CCN(c2ncccn2)CC1)N1CCO[C@@H](c2nn[nH]n2)C1 2100548391 ZRUJXOYFRXOUBJ-GFCCVEGCSA-N 359.394 -1.288 0 50 FAAA CN(C)C(=O)CN1CC[C@H](NC(=O)c2ccnc(-n3cnnc3)c2)[C@@H](O)C1 1565506612 OKRQCWCARVWEQZ-KBPBESRZSA-N 373.417 -1.085 0 50 FAAA Cn1nnc(C(=O)N2CC[C@]3(NC(=O)Cn4ccnn4)CCC[C@H]23)c1N 1875407333 XLGRUYPCBUZOEH-ZUZCIYMTSA-N 359.394 -1.058 0 50 FAAA COCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C 12377657 SJGNMVGRUVKXQS-UHFFFAOYSA-N 364.406 -1.218 0 50 FAAA biogenic CCS(=O)(=O)c1cnc(O)c(C(=O)N2CCNS(=O)(=O)CC2)c1 1875318453 QNMHFOWDKPEUMY-UHFFFAOYSA-N 363.417 -1.044 0 50 FAAA CC(C)[C@H](N)C(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21 1543916 WPVFJKSGQUFQAP-BDAKNGLRSA-N 354.367 -1.437 0 50 FAAA biogenic,fda CN1C(=O)N(C)[C@H]2[C@H]1NC(=O)N2CCN1C(=O)N[C@H]2[C@H]1N(C)C(=O)N2C 16671053 BVIOCYYMCXICDJ-FIRGSJFUSA-N 366.382 -1.664 0 50 FAAA COC(=O)c1cn([C@H]2CN[C@H](C(=O)N3CCC(O)(CO)CC3)C2)nn1 67770000 MDTQPWXGXXRZIW-MNOVXSKESA-N 353.379 -1.687 0 50 FAAA COc1cc2oc(=O)ccc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 31156113 WBAVLTNIRYDCPM-YMILTQATSA-N 354.311 -1.020 0 50 FAAA biogenic,in-vitro COCCN1CCN(C(=O)c2ccc(=O)n(C)n2)[C@H]2CS(=O)(=O)C[C@H]21 82115536 ABKGSRPEWKBLGQ-OLZOCXBDSA-N 370.431 -1.650 0 50 FAAA COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C 13140501 DFVODWHOFQDUHM-UHFFFAOYSA-N 351.363 -1.561 0 50 FAAA NC(=O)CO[C@@H]1COCC[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1 219478939 ABYVPYYGCNNIEA-VXGBXAGGSA-N 357.388 -1.277 0 50 FAAA CN1C[C@H](O)C[C@H]1CNC(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1 899703323 XXHPGJJDIZFRIZ-QLFBSQMISA-N 354.451 -1.652 0 50 FAAA COCCn1cnnc1[C@H](C)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 670436540 FCMJWEDKUQBSPA-VIFPVBQESA-N 372.407 -1.639 0 50 FAAA COCCN1CC[C@@H](CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 670466311 LXMICWDVBXHTPM-NSHDSACASA-N 360.436 -1.669 0 50 FAAA COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O 242581723 OCTAXAHVUYMHBW-USRAEIGSSA-N 355.343 -1.204 0 50 FAAA COCC(=O)N1CCN(Cc2nc(C)nn2C)[C@@H]2CS(=O)(=O)C[C@@H]21 1565529838 HGAZHGLWOXRWKL-NEPJUHHUSA-N 357.436 -1.420 0 50 FAAA CC(=O)Nc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O 245377206 IWCWSRODNPRNLK-IBEHDNSVSA-N 354.359 -1.033 0 50 FAAA CCCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O 239433556 XZFAHZOLLZVOOP-QIOGELPXSA-N 358.435 -2.245 0 50 FAAA biogenic CN(C)C(=O)C[C@H]1CN2C[C@@H](NC(=O)[C@@H](N)Cc3cnc[nH]3)C[C@H]2CO1 1857729164 LHYLRIYDWUZQTH-AJNGGQMLSA-N 364.450 -1.284 0 50 FAAA CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1cn2c(n1)CCNCC2 1940195382 PUVFWLNELIBWNO-WCQYABFASA-N 371.463 -1.335 0 50 FAAA CN1C[C@]2(CCN(C(=O)c3cn(CCN4CCNCC4)nn3)C2)OC1=O 72147388 VDOLSYSAQDDDLB-INIZCTEOSA-N 363.422 -1.150 0 50 FAAA COCCN(C)C[C@@H]1CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C[C@@H]1CO 91907349 VIIGDJCCIAZBHU-CHWSQXEVSA-N 368.434 -1.657 0 50 FAAA Cc1cnn(C)c1S(=O)(=O)N[C@@H]1COC[C@H]1CS(=O)(=O)N(C)C 1875243576 NHFHXHBWCPXJMN-WDEREUQCSA-N 366.465 -1.087 0 50 FAAA Cn1c(C(=O)N=c2[nH]c(N3CCOCC3)ncc2F)cc(=O)n(C)c1=O 2100555057 LFXGRSHRJHIUPB-UHFFFAOYSA-N 364.337 -1.476 0 50 FAAA CN1CCN(S(=O)(=O)N2CCN(C(=O)CCNC(N)=O)CC2)CC1 408042027 JLUBQVAGMKLULJ-UHFFFAOYSA-N 362.456 -2.319 0 50 FAAA O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 4215172 JYTUSYBCFIZPBE-AMTLMPIISA-N 358.296 -5.669 0 50 FAAA biogenic,in-man O=C1NC(=O)[C@@]2(CCCN(c3ncnc4c3ncn4C[C@@H](O)CO)C2)N1 1875269153 JROAXKVMQXHGIX-PSLIRLAXSA-N 361.362 -1.642 0 50 FAAA Cn1c(N2CC[C@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O 1857527796 OBWHTJVSYBXRLC-NSHDSACASA-N 357.436 -1.407 0 50 FAAA COCC(=O)N1CCN(C(=O)c2cnn(C)c2)[C@H]2CS(=O)(=O)C[C@H]21 77485687 FEKYANMGINDIKG-NEPJUHHUSA-N 356.404 -1.484 0 50 FAAA CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 14825926 AUFUWRKPQLGTGF-GHYVTOPFSA-N 370.314 -1.140 0 50 FAAA biogenic CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2CCN1C(=O)N[C@H]2[C@H]1N(C)C(=O)N2C 16671056 BVIOCYYMCXICDJ-JXUBOQSCSA-N 366.382 -1.664 0 50 FAAA CCCOCC(=O)N1CCN(C(=O)CN(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 82170999 TXWPMJLKXJQMOJ-OLZOCXBDSA-N 361.464 -1.189 0 50 FAAA COCC(=O)N1CCN(Cc2nc(COC)no2)[C@H]2CS(=O)(=O)C[C@H]21 95509695 YZFPEXJLLCYQMC-WDEREUQCSA-N 374.419 -1.328 0 50 FAAA O=C(Cn1cc(Br)c(O)nc1=O)N1CCO[C@H]2CNC[C@H]21 366988393 LLTOXZSKQTVTGR-BDAKNGLRSA-N 359.180 -1.089 0 50 FAAA CN1C(=O)NCC12CN(S(=O)(=O)CC[C@@H]1CCS(=O)(=O)C1)C2 1857694877 YZALZAQFRIOKMM-JTQLQIEISA-N 351.450 -1.150 0 50 FAAA Cn1nnnc1N1CC[C@]2(CN(C(=O)C3(n4cncn4)CC3)CCO2)C1 1875408331 SVGATCJQJIRAJA-AWEZNQCLSA-N 359.394 -1.201 0 50 FAAA CC12CN3CC(c4ccccc4)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)CO)C2=O 245239892 NARJAFSIHPMUAI-XQIHHFOASA-N 362.426 -1.454 0 50 FAAA CCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O 822937 GXHBBVOBKJURCM-UHFFFAOYSA-N 351.363 -1.167 0 50 FAAA NS(=O)(=O)C[C@@H]1CCN(C(=O)CN2CCN(c3ncccn3)CC2)C1 299802519 YJUNFTPHMBLQOT-CYBMUJFWSA-N 368.463 -1.264 0 50 FAAA Cc1ccc(C)c(S(=O)(=O)N2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)c1 14533359 RSGQVOCKLOGUGD-CHWSQXEVSA-N 367.427 -1.004 0 50 FAAA CN1CCN(c2ncnc3c2CCN(C(=O)Cn2cnnn2)CC3)CC1 72470643 IZUXBXUVRZJTFQ-UHFFFAOYSA-N 357.422 -1.158 0 50 FAAA NCCN1C[C@]23CC[C@H](O2)[C@H](C(=O)N2CCC(O)(CO)CC2)[C@@H]3C1=O 67431859 VGZUUNCAIUBIOC-JRATXPSKSA-N 353.419 -1.703 0 50 FAAA CN1C(=O)N(C)[C@@H](NC(=O)NC(C)(C)CO)[C@@H]1NC(=O)NC(C)(C)CO 8934835 XTKLRTNMQXUHGX-NXEZZACHSA-N 374.442 -1.224 0 50 FAAA O=C1NCC(=O)N2CCN(C(=O)Cn3nnc(-c4ccccc4)n3)C[C@H]12 65407174 QQXXIQRGWXFRDU-GFCCVEGCSA-N 355.358 -1.491 0 50 FAAA Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NC(CO)(CO)CO)cc1 72168024 FCXANZSKPYSQMC-HNNXBMFYSA-N 365.430 -1.483 0 50 FAAA CN1C[C@H](O)C[C@@H]1CNC(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1 899703325 XXHPGJJDIZFRIZ-RRFJBIMHSA-N 354.451 -1.652 0 50 FAAA Cn1nnc(=NS(=O)(=O)c2cccc(NC(=O)NCCCO)c2)[nH]1 1875339676 TUYGGGNMPNGODX-UHFFFAOYSA-N 355.380 -1.063 0 50 FAAA CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCn1ccc(=O)[nH]c1=O)C2 91620735 YJVNINHKFVGAOV-NWDGAFQWSA-N 370.431 -1.191 0 50 FAAA O=C([C@@H]1[C@H]2CNC[C@H]21)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 101931641 RWGDBUHZUMESIW-MEBFFEOJSA-N 363.443 -1.244 0 50 FAAA NC(=O)NCC(=O)N1CCN(c2ncccn2)[C@H]2CS(=O)(=O)C[C@H]21 219712880 IRGFBPHYQMABPJ-ZJUUUORDSA-N 354.392 -2.041 0 50 FAAA Cn1c(C(=O)N2CCC[C@H]2C(=O)N2CCOCC2)cc(=O)n(C)c1=O 95496647 HLTCKRABFZAKIN-NSHDSACASA-N 350.375 -1.453 0 50 FAAA CN1CCN(C(=O)Cn2cnnc2)C[C@]12CCC(=O)N(CCO)CC2 91793710 LRTLVXXSCMAVMS-MRXNPFEDSA-N 350.423 -1.204 0 50 FAAA 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