smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=S(=O)(Cl)c1c(I)cc(OC(F)(F)F)nc1I 396155235 LXMNIOXGLWKJOW-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(S(=O)(=O)F)CC1 2257349296 PDWWNZPLAQLCHN-HSZRJFAPSA-N 503.596 3.298 70 10 KGIE COc1ccc(C(=O)N2CCC(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)CC2)cc1OC 216887755 UOVWDRBRDJFJIK-RUZDIDTESA-N 541.604 3.332 70 10 KGIE O=S(=O)(Cl)c1c(I)ncc(I)c1OC(F)(F)F 396158904 PXMGDRGFKLVQPA-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CC(CCS(=O)(=O)F)C2)cc1I 2199688910 NHCXNJOVMCKIIZ-UHFFFAOYSA-N 512.341 3.400 70 10 KGIE O=S(=O)(Cl)c1cc(I)nc(OC(F)(F)F)c1I 396165578 YAROEERNZXYEKJ-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC1CN(S(=O)(=O)F)C1 2060815772 VSJUWCYJLXQBCX-WAIKUNEKSA-N 503.596 3.202 70 10 KGIE C[Si](C)(C)c1cc([Si](C)(C)C)c(OS(=O)(=O)C(F)(F)F)cc1OS(=O)(=O)C(F)(F)F 689696025 BVRHOSLUKIUXNG-UHFFFAOYSA-N 518.602 3.234 70 10 KGIE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(S(=O)(=O)F)CC1 2060813549 IFLAWZHAWBWAFH-UZUQRXQVSA-N 503.596 3.298 70 10 KGIE CC(C)(C)OC(=O)N1CCN(c2cc(I)cc(CS(=O)(=O)Cl)c2)CC1 1887505034 WMEDUUWDVMRYNY-UHFFFAOYSA-N 500.786 3.417 70 10 KGIE O=C(NCCc1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 217545607 YQOMHTGFBFEDST-UHFFFAOYSA-N 502.818 3.488 70 10 KGIE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(B2OC(C)(C)C(C)(C)O2)c(C)c1OS(=O)(=O)F 1887520589 NIYRYKBTCWPIOB-UHFFFAOYSA-N 528.452 3.248 70 10 KGIE CN(C)CCN(C(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)[C@H]1CCS(=O)(=O)C1 217298638 IKHKRTXBWIABBI-SFHVURJKSA-N 518.518 3.276 70 10 KGIE COc1ccc(C(=O)NC2CCN(C(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1OC 216890629 KOZJFDWCWALSLF-UHFFFAOYSA-N 558.429 3.264 70 10 KGIE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1[nH]n(C)cc1S(=O)(=O)F 2269526087 HBDCINFYFUGPQF-NRFANRHFSA-N 514.579 3.392 70 10 KGIE Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)cc2)nn1 1857791881 REVQAJYVXWMUAG-UHFFFAOYSA-N 778.725 3.445 70 10 KGIE O=S(=O)(Cl)c1ccc(I)c(I)c1I 2055150740 QAZRBIRZOHOJMH-UHFFFAOYSA-N 554.312 3.428 70 10 KGIE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1CCN(S(=O)(=O)F)C1 2258975632 JXTNYENGLJOMFN-HXOBKFHXSA-N 503.596 3.345 70 10 KGIE O=S(=O)(Cl)c1nc(I)cc(I)c1OC(F)(F)F 396150295 HJKQZFPYHXPETQ-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE COc1ccc(C(=O)N2CCCN(C(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)CC2)cc1OC 216857769 VTBGNFDLTILYGR-RUZDIDTESA-N 541.604 3.286 70 10 KGIE CCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)cc1 216627107 LQDLSNINSJKPSZ-UHFFFAOYSA-N 501.495 3.387 70 10 KGIE CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC1CN(S(=O)(=O)F)C1 2060815767 VSJUWCYJLXQBCX-MWTRTKDXSA-N 503.596 3.202 70 10 KGIE COc1ccc(C(=O)NCC2CCN(C(=O)c3ccc4c(c3)C(=O)N(CC(C)C)C4=O)CC2)cc1OC 216868856 DHHNAMOKSDYUOG-UHFFFAOYSA-N 507.587 3.238 70 10 KGIE O=C(c1cc(I)cc(I)c1I)N1CC[C@@H](S(=O)(=O)F)C1 2144734344 ZUICENKJZZQZAT-SSDOTTSWSA-N 634.974 3.014 70 10 KGIE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC1CN(S(=O)(=O)F)C1 2257349627 YKZJDYAKQZQHNP-HSZRJFAPSA-N 503.596 3.202 70 10 KGIE CN(CC(=O)Nc1c(I)cc(I)cc1I)[C@H](CN)C1CC1 160120932 UNWJQSFWPGKKSF-GFCCVEGCSA-N 625.030 3.108 70 10 KGIE COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl 217904812 GMBUPOCPFALQHH-GUYCJALGSA-N 519.378 3.022 70 10 KGIE O=S(=O)(Cl)c1c(I)cc(I)nc1OC(F)(F)F 396150243 HBYICNNEFHTDCR-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE O=S(=O)(F)Cc1cc(I)cc(I)c1I 1951721497 LSVVBWUMALFUEP-UHFFFAOYSA-N 551.884 3.300 70 10 KGIE O=S(=O)(Cl)c1cnc(OC(F)(F)F)c(I)c1I 396162728 SYCBTPGMWUXVRO-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE O=S(=O)(Cl)c1c(I)cnc(OC(F)(F)F)c1I 396154875 CSRGZXPYDBHWGA-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE O=S(=O)(Cl)c1cnc(I)c(I)c1OC(F)(F)F 396161939 SQKJNSSXCYUQNN-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE COc1ccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)cc1OC 216855984 HKOLODLXRJCADD-UHFFFAOYSA-N 505.571 3.231 70 10 KGIE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1[nH]n(C)cc1S(=O)(=O)F 2124725619 BFLMYRWWKUZRDK-NYHFZMIOSA-N 514.579 3.392 70 10 KGIE O=S(=O)(Cl)Oc1c(I)cc(I)cc1I 1885111267 VLLYRTUSKIQCJX-UHFFFAOYSA-N 570.311 3.363 70 10 KGIE COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)C1(NS(=O)(=O)c2cccc(C)c2)CCCCC1 217906390 KQDHIZGLNLNTEL-UGKGYDQZSA-N 518.607 3.337 70 10 KGIE NC/C=C\COc1c(I)cc(I)cc1I 217588618 CXZAZTRKLBAYMT-UPHRSURJSA-N 540.908 3.394 70 10 KGIE CC(C)(C)OC(=O)Nc1cc(I)cc(C(=O)N2CC(CCS(=O)(=O)F)C2)c1 2199686567 BJNNZAFCXUSUAR-UHFFFAOYSA-N 512.341 3.400 70 10 KGIE O=S(=O)(Cl)c1c(I)ccc(I)c1I 2055149794 AWIMIYNUJLTJKF-UHFFFAOYSA-N 554.312 3.428 70 10 KGIE O=S(=O)(Cl)c1ncc(OC(F)(F)F)c(I)c1I 396163770 VLZDXSXBRFEHBW-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE Cc1c(CS(=O)(=O)Cl)cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1B1OC(C)(C)C(C)(C)O1 1887505386 AWOJSVFHMCLCPJ-UHFFFAOYSA-N 514.881 3.420 70 10 KGIE O=S(=O)(Cl)c1cc(I)c(I)c(OC(F)(F)F)n1 396162785 UEUGTVLJQNNNTG-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE COc1ccc(C(=O)N2CCCN(C(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1OC 216858727 YFPSKLWZTXXCCF-UHFFFAOYSA-N 558.429 3.217 70 10 KGIE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1CCN(S(=O)(=O)F)C1 2258980465 FOBIDDNOMKUMTR-MFEFFIJZSA-N 503.596 3.345 70 10 KGIE CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2)cc1 216678412 QHIMVWCDORGXOW-UHFFFAOYSA-N 501.495 3.387 70 10 KGIE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1[nH]n(C)cc1S(=O)(=O)F 2124725620 BFLMYRWWKUZRDK-OYHNWAKOSA-N 514.579 3.392 70 10 KGIE COc1ccc(C(=O)NCC2CCN(C(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)CC2)cc1OC 216869237 JCZCVSRNLWJMTQ-UHFFFAOYSA-N 507.587 3.381 70 10 KGIE COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)C1(NS(=O)(=O)c2cccc(C)c2)CCCCC1 217906160 KQDHIZGLNLNTEL-DENIHFKCSA-N 518.607 3.337 70 10 KGIE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(S(=O)(=O)F)CC1 2257347554 PDWWNZPLAQLCHN-QHCPKHFHSA-N 503.596 3.298 70 10 KGIE O=S(=O)(Cl)c1c(I)cnc(I)c1OC(F)(F)F 396156773 NPXQGMDHBNVNEE-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CCN(S(=O)(=O)F)CC1 2059396771 DGAGUVPQZPVBLV-HSZRJFAPSA-N 503.596 3.345 70 10 KGIE CCCCn1c(C(=O)N2C[C@@H](Oc3ccccc3F)C[C@@H]2C(=O)OC)cc2c(=O)n3ccccc3nc21 217922380 MVEDCUXTHQLNDZ-LAUBAEHRSA-N 506.534 3.424 70 10 KGIE O=C(CO[C@H]1C#CCCCCC1)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F 725428526 BJXGYKFSMHFFJU-LJQANCHMSA-N 595.558 3.213 70 10 KGIE O=S(=O)(Cl)c1ncc(I)c(OC(F)(F)F)c1I 396172333 YFBUAIVIDRRBFO-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE O=S(=O)(F)Oc1c(I)cc(I)cc1I 1885118564 UDVLFFFQFRYDEL-UHFFFAOYSA-N 553.856 3.094 70 10 KGIE O=S(=O)(Cl)c1cc(OC(F)(F)F)nc(I)c1I 396146832 BPPBAZIIEDGZCJ-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 216700060 QRYATONFZUKFLS-VWLOTQADSA-N 543.576 3.366 70 10 KGIE O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)Nc1ccc(S(=O)(=O)Cl)c(Br)c1 2146004781 QHCNLGNSTLIWGH-UHFFFAOYSA-N 535.825 3.195 70 10 KGIE Cc1c(B2OC(C)(C)C(C)(C)O2)cc(CS(=O)(=O)Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1 1887505549 KZDJSRPCARASPM-UHFFFAOYSA-N 514.881 3.420 70 10 KGIE CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 216700011 QRYATONFZUKFLS-RUZDIDTESA-N 543.576 3.366 70 10 KGIE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1[nH]n(C)cc1S(=O)(=O)F 2269537109 HBDCINFYFUGPQF-OAQYLSRUSA-N 514.579 3.392 70 10 KGIE CC(C)(C)OC(=O)N1CC(N(OCc2ccccc2)S(=O)(=O)c2cccc(S(=O)(=O)F)c2)C1 2119332246 AGBASEGTJIOQFW-UHFFFAOYSA-N 500.570 3.087 70 10 KGIE COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 217909046 XYPWTOFKULKLBM-GHTZIAJQSA-N 506.596 3.013 70 10 KGIE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1[nH]n(C)cc1S(=O)(=O)F 2269537108 HBDCINFYFUGPQF-NRFANRHFSA-N 514.579 3.392 70 10 KGIE CC1(O)CCN(CC(=O)Nc2c(I)cc(I)cc2I)CC1 160825410 MSFDSVZYCSXFFA-UHFFFAOYSA-N 626.014 3.286 70 10 KGIE O=S(=O)(Cl)c1cc(I)c(OC(F)(F)F)nc1I 396155715 MPCLNRWXTNAGOG-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(B2OC(C)(C)C(C)(C)O2)c(C)c1S(=O)(=O)F 1887521372 GWVQBQKZJCLIRD-UHFFFAOYSA-N 512.453 3.314 70 10 KGIE Cc1c(CS(=O)(=O)Cl)c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1OS(=O)(=O)F 1887515955 RSCSVRXYQROYCB-UHFFFAOYSA-N 515.025 3.331 70 10 KGIE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCN(S(=O)(=O)F)C1 2258975631 JXTNYENGLJOMFN-GAJHUEQPSA-N 503.596 3.345 70 10 KGIE CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1[nH]n(C)cc1S(=O)(=O)F 2059396554 BBPWRCIORYWEDO-OAQYLSRUSA-N 500.552 3.002 70 10 KGIE COc1ccc(C(=O)N2CCC(CNC(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)CC2)cc1OC 216869262 QUZGXIAEFNIGMC-UHFFFAOYSA-N 507.587 3.381 70 10 KGIE O=S(=O)(Cl)c1nc(OC(F)(F)F)c(I)cc1I 396162986 LXODYDXCMSPBCO-UHFFFAOYSA-N 513.400 3.117 70 10 KGIE COCCN(C(=O)NCCCOc1ccc(C(C)(C)C)cc1Br)[C@H]1CCS(=O)(=O)C1 217298640 UQOOOJQUKQUNIT-KRWDZBQOSA-N 505.475 3.361 70 10 KGIE O=S(=O)(Cl)c1cc(I)cc(I)c1I 1951325966 PKMADEJHHSQJGH-UHFFFAOYSA-N 554.312 3.428 70 10 KGIE Cc1c(CS(=O)(=O)Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1N1CCN(C(=O)OC(C)(C)C)CC1 1887520757 CEFBYZSCHWVZPE-UHFFFAOYSA-N 514.881 3.420 70 10 KGIE Cc1c(S(=O)(=O)Cl)cc(Cl)c(NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)c1Cl 703991809 VTPNCXCLWSHFIC-UHFFFAOYSA-N 511.792 3.267 70 10 KGIE CCCCn1c(C(=O)N2C[C@@H](Oc3ccccc3F)C[C@H]2C(=O)OC)cc2c(=O)n3ccccc3nc21 217922547 MVEDCUXTHQLNDZ-UWJYYQICSA-N 506.534 3.424 70 10 KGIE CN(CC(=O)Nc1c(I)cc(I)cc1I)[C@@H](CN)C1CC1 160120793 UNWJQSFWPGKKSF-LBPRGKRZSA-N 625.030 3.108 70 10 KGIE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCN(S(=O)(=O)F)CC1 2257349297 PDWWNZPLAQLCHN-QHCPKHFHSA-N 503.596 3.298 70 10 KGIE O=C(CO[C@@H]1C#CCCCCC1)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F 725428525 BJXGYKFSMHFFJU-IBGZPJMESA-N 595.558 3.213 70 10 KGIE C=C(Br)CS(=O)(=O)Nc1cc(C)c(S(=O)(=O)Cl)cc1I 2240635111 ABFOESCDFZRAHM-UHFFFAOYSA-N 514.588 3.177 70 10 KGIE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(S(=O)(=O)F)c(C)c1B1OC(C)(C)C(C)(C)O1 1887577432 YDJFRSWHJMTCAZ-UHFFFAOYSA-N 512.453 3.314 70 10 KGIE CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1[nH]n(C)cc1S(=O)(=O)F 2124725618 BFLMYRWWKUZRDK-IVZQSRNASA-N 514.579 3.392 70 10 KGIE Cc1c(CS(=O)(=O)Cl)c(C)c(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c(C)c1B(O)O 1887513934 HAGVBAGLCMBWOU-UHFFFAOYSA-N 582.915 3.431 70 10 KGIE CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1[nH]n(C)cc1S(=O)(=O)F 2059396553 BBPWRCIORYWEDO-NRFANRHFSA-N 500.552 3.002 70 10 KGIE CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1CCN(S(=O)(=O)F)C1 2258975634 JXTNYENGLJOMFN-UZUQRXQVSA-N 503.596 3.345 70 10 KGIE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(OS(=O)(=O)F)c(C)c1B1OC(C)(C)C(C)(C)O1 1887577563 XBFGUNIOVRAPKV-UHFFFAOYSA-N 528.452 3.248 70 10 KGIE O=C(NCCc1cccc(Br)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 217483728 PDZWBJHZMMALCX-UHFFFAOYSA-N 502.818 3.488 70 10 KGIE COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1c(Cl)cccc1Cl 217905051 GMBUPOCPFALQHH-CXAGYDPISA-N 519.378 3.022 70 10 KGIE 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