smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)c(I)cc1S(=O)(=O)Cl 2240635188 BKCQBUNMZCZLDE-UHFFFAOYSA-N 582.825 2.955 70 10 KFIE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)F)c2)CCN1C(=O)OC(C)(C)C 2162881498 UJJPXKHBWMGTMF-UHFFFAOYSA-N 523.605 2.738 70 10 KFIE COC(=O)c1ccc(C(=O)OC)c(NC(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)c1 217306560 CJTGMBFCPQUTSH-UHFFFAOYSA-N 518.320 2.830 70 10 KFIE CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CCN(S(=O)(=O)F)C2)cc1I 2287068573 IPOOIZPGBMXELX-LLVKDONJSA-N 513.329 2.657 70 10 KFIE COCCCN1C(=O)c2ccc(C(=O)N3CCC(CNC(=O)c4ccc(OC)c(OC)c4)CC3)cc2C1=O 216869302 JYJSVIXZYQLJQV-UHFFFAOYSA-N 523.586 2.619 70 10 KFIE COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1c(C)c(C)cc(C)c1C 217908709 OQNKYLJASCWPQK-PZJWPPBQSA-N 506.596 2.949 70 10 KFIE CC(C)(C)OC(=O)Nc1cc(I)cc(C(=O)N[C@H]2CCN(S(=O)(=O)F)C2)c1 2287070136 OKQVUZUXLUPOHV-LBPRGKRZSA-N 513.329 2.657 70 10 KFIE COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1c(C)c(C)cc(C)c1C 217908770 OQNKYLJASCWPQK-CTNGQTDRSA-N 506.596 2.949 70 10 KFIE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(B(O)O)c(C)c1S(=O)(=O)F 1887521282 VJLSQKYNAHMYPH-UHFFFAOYSA-N 552.433 2.708 70 10 KFIE CC(C)(C)OC(=O)N1CCN(Cc2cc(OS(=O)(=O)F)cc(B3OC(C)(C)C(C)(C)O3)c2)CC1 1887515529 HCSCZJUENOMJFY-UHFFFAOYSA-N 500.398 2.632 70 10 KFIE O=C(c1cc(I)cc(I)c1I)N1CC(CS(=O)(=O)F)C1 2199699240 XJJOWUAZHOSZFX-UHFFFAOYSA-N 634.974 2.872 70 10 KFIE COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1c(C)c(C)cc(C)c1C 217908621 OQNKYLJASCWPQK-TZIWHRDSSA-N 506.596 2.949 70 10 KFIE COCCCN1C(=O)c2ccc(NC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2C1=O 217280830 HLELXYAWQNIFQP-UHFFFAOYSA-N 536.994 2.637 70 10 KFIE COc1ccc(C(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)CC2)cc1OC 216855875 LVOYBWLHBUUODD-DEOSSOPVSA-N 527.577 2.896 70 10 KFIE COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1 217907279 ZFWLUWNYOSXSOL-SCLBCKFNSA-N 502.923 2.508 70 10 KFIE COc1ccc(C(=O)NCC2CCN(C(=O)CN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1OC 216875272 RTDCLUOUPISNOL-UHFFFAOYSA-N 544.402 2.731 70 10 KFIE Cc1c(CS(=O)(=O)F)cc(B(O)O)cc1N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1887520922 FOJAIYANARQROH-UHFFFAOYSA-N 538.406 2.545 70 10 KFIE Cc1cc(NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)c(Br)cc1S(=O)(=O)Cl 703989145 FZXUCKUUXJPSRY-UHFFFAOYSA-N 521.798 2.723 70 10 KFIE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)Nc1ccc(S(=O)(=O)Cl)c(Br)c1 703995876 DHTBEUDKVPJZDO-UHFFFAOYSA-N 521.798 2.805 70 10 KFIE COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl 217904472 QVVKWHBAZZIBPX-LRDDRELGSA-N 505.351 2.632 70 10 KFIE Cc1c(CS(=O)(=O)F)cc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1B(O)O 1887521249 QAXGGZPNFFEEHQ-UHFFFAOYSA-N 538.406 2.545 70 10 KFIE O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)N1CCC(CNC(=O)C(F)(F)F)CC1 216734961 LGWDCOOBHHPTLI-UHFFFAOYSA-N 504.303 2.742 70 10 KFIE CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@@H](O)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2OS(=O)(=O)C(F)(F)F 504696666 QYAFUEYJDVYQHM-IXGYVGOASA-N 718.696 2.527 70 10 KFIE CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)F)CC2)cc1I 2181139354 MNHILXFQMOLJDP-UHFFFAOYSA-N 513.329 2.610 70 10 KFIE COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl 217904709 QVVKWHBAZZIBPX-MLGOLLRUSA-N 505.351 2.632 70 10 KFIE CC(C)[C@H](NC(=O)CCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)C(=O)N[C@H](CCCNC(N)=O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F 2333120629 ODFSIYMVJDIAIS-COUNTBCSSA-N 819.822 2.967 70 10 KFIE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(B2OC(C)(C)C(C)(C)O2)cc1OS(=O)(=O)F 1887520754 ILQJMVRLJVYFJN-UHFFFAOYSA-N 514.425 2.940 70 10 KFIE COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl 217904627 QVVKWHBAZZIBPX-WBMJQRKESA-N 505.351 2.632 70 10 KFIE O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218678589 MPSKQHPWKDKXDH-UHFFFAOYSA-N 507.420 2.606 70 10 KFIE CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCN(S(=O)(=O)F)C2)cc1I 2287068574 IPOOIZPGBMXELX-NSHDSACASA-N 513.329 2.657 70 10 KFIE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(B(O)O)c(C)c1OS(=O)(=O)F 1887520454 QQGARKSSXOHSIZ-UHFFFAOYSA-N 568.432 2.643 70 10 KFIE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c(C)c(B(O)O)c(C)c1OS(=O)(=O)F 1887579169 WCEGJOVLZKEPNQ-UHFFFAOYSA-N 582.459 2.951 70 10 KFIE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(S(=O)(=O)F)c(C)c1B(O)O 1887521289 WWJIDVURSACAEW-UHFFFAOYSA-N 552.433 2.708 70 10 KFIE CC(C)(C)OC(=O)Nc1cc(I)cc(C(=O)N2CCN(S(=O)(=O)F)CC2)c1 2181139685 QJTZEYWMLZXXOC-UHFFFAOYSA-N 513.329 2.610 70 10 KFIE CC(C)(C)OC(=O)Nc1cc(I)cc(C(=O)NCC2CN(S(=O)(=O)F)C2)c1 2181139836 SPNFMNMQSXINGC-UHFFFAOYSA-N 513.329 2.514 70 10 KFIE Cc1c(B(O)O)cc(CS(=O)(=O)Cl)cc1N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1887520544 FFPLXSUGURNYPO-UHFFFAOYSA-N 554.861 2.815 70 10 KFIE Cc1c(B(O)O)cc(CS(=O)(=O)F)cc1N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1887521321 YAPQNVMRCWNXAB-UHFFFAOYSA-N 538.406 2.545 70 10 KFIE COc1ccc(C(=O)N2CCC(CNC(=O)CN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1OC 216875338 HKHSXADEYWIOPI-UHFFFAOYSA-N 544.402 2.731 70 10 KFIE CN=c1nc(O)c2cc(N(Cc3ccnc(Cl)c3)S(=O)(=O)c3cccc(S(=O)(=O)F)c3)ccc2[nH]1 2080663153 YZVCMBPYJKEWRQ-UHFFFAOYSA-N 537.982 2.901 70 10 KFIE CC(C)(C)OC(=O)Nc1cc(I)cc(C(=O)N[C@@H]2CCN(S(=O)(=O)F)C2)c1 2287070134 OKQVUZUXLUPOHV-GFCCVEGCSA-N 513.329 2.657 70 10 KFIE CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2OS(=O)(=O)C(F)(F)F 504696665 QYAFUEYJDVYQHM-HLDUCUAOSA-N 718.696 2.527 70 10 KFIE O=C(c1cc2cc(Br)cc(Br)c2oc1=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218635953 OPGMRFCTUHGWFH-UHFFFAOYSA-N 561.194 2.651 70 10 KFIE COc1ccccc1N1CCN(C(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)CC1 217306642 QGNSMKAFPUDSJF-UHFFFAOYSA-N 501.381 2.976 70 10 KFIE COCCCN1C(=O)c2ccc(C(=O)NCC3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)cc2C1=O 216869323 QYGOICNGOJVEMM-UHFFFAOYSA-N 523.586 2.619 70 10 KFIE COc1ccc(C(=O)N2CCN(C(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1OC 216856448 JQRUUIUSFUDSNR-UHFFFAOYSA-N 544.402 2.827 70 10 KFIE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(OS(=O)(=O)F)c(C)c1B(O)O 1887577550 POJXUWFCLFVONU-UHFFFAOYSA-N 568.432 2.643 70 10 KFIE O=C(OCC1c2ccccc2-c2ccccc21)N1CCN(c2cc(CS(=O)(=O)Cl)cc(B(O)O)c2)CC1 1887578292 FMENRQAKCQZVHV-UHFFFAOYSA-N 540.834 2.506 70 10 KFIE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c(N2CCNCC2)c(C)c1OS(=O)(=O)F 1887579229 VYXDAWHYXLIEIG-UHFFFAOYSA-N 500.637 2.667 70 10 KFIE CC(C)[C@H](NC(=O)CCOCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F 1857791961 ODFSIYMVJDIAIS-ZQPQWVRXSA-N 819.822 2.967 70 10 KFIE Cc1c(OS(=O)(=O)F)cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1B1OC(C)(C)C(C)(C)O1 1887577414 HXQHSSSCCHNTCR-UHFFFAOYSA-N 514.425 2.940 70 10 KFIE Cc1c(CN2CCNCC2)c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1OS(=O)(=O)F 1887515326 FCIIICGPFLCXQD-UHFFFAOYSA-N 500.637 2.667 70 10 KFIE O=C(c1cc(I)cc(I)c1I)N1CC(S(=O)(=O)F)C1 2134980153 ZWACLMSBKUSXFF-UHFFFAOYSA-N 620.947 2.624 70 10 KFIE COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1 217907386 ZFWLUWNYOSXSOL-ACJLOTCBSA-N 502.923 2.508 70 10 KFIE O=C(NCC1(CO)CCCC1)c1cc(I)cc(I)c1O 160321130 FOANMKMECWOADI-UHFFFAOYSA-N 501.102 2.884 70 10 KFIE COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1c(C)c(C)cc(C)c1C 217908846 OQNKYLJASCWPQK-FPOVZHCZSA-N 506.596 2.949 70 10 KFIE CC(C)[C@H](NC(=O)CCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)C(=O)N[C@H](CCCNC(N)=O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F 2333120630 ODFSIYMVJDIAIS-KPFYSFLQSA-N 819.822 2.967 70 10 KFIE COc1ccc(C(=O)N2CCN(C(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)CC2)cc1OC 216855851 LVOYBWLHBUUODD-XMMPIXPASA-N 527.577 2.896 70 10 KFIE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)F)cc2)CCN1C(=O)OC(C)(C)C 2162875850 DDFJNPSXRFMSCK-UHFFFAOYSA-N 523.605 2.738 70 10 KFIE Cc1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c(C)c(B(O)O)c(C)c1OS(=O)(=O)F 1887511288 UKONBJOGZQUSSB-UHFFFAOYSA-N 513.352 2.923 70 10 KFIE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)Nc1ccc(S(=O)(=O)Cl)cc1Br 703998171 WNAZAIOHTXDVLU-UHFFFAOYSA-N 521.798 2.805 70 10 KFIE Cc1cc(NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)c(I)cc1S(=O)(=O)Cl 2231913026 NKEMTOITDANRGN-UHFFFAOYSA-N 568.798 2.565 70 10 KFIE COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1 217907477 ZFWLUWNYOSXSOL-FZKQIMNGSA-N 502.923 2.508 70 10 KFIE O=C(NCCCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 217306707 SOCNOQBGWRMNAR-UHFFFAOYSA-N 529.391 2.691 70 10 KFIE Cc1c(CS(=O)(=O)Cl)cc(N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1B(O)O 1887520575 KRWAZADHNWMMBS-UHFFFAOYSA-N 554.861 2.815 70 10 KFIE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(OS(=O)(=O)F)cc1B1OC(C)(C)C(C)(C)O1 1887520964 PMJAUOKGLPBXER-UHFFFAOYSA-N 514.425 2.940 70 10 KFIE CC(C)(C)OC(=O)Nc1ccc(C(=O)NCC2CN(S(=O)(=O)F)C2)cc1I 2181139288 LMQLCQLQJOZAJF-UHFFFAOYSA-N 513.329 2.514 70 10 KFIE Cc1c(CS(=O)(=O)Cl)cc(B(O)O)cc1N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1887520670 ZNGHSDGVTANPOG-UHFFFAOYSA-N 554.861 2.815 70 10 KFIE CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2OS(=O)(=O)C(F)(F)F 504696664 QYAFUEYJDVYQHM-DGHICOIASA-N 718.696 2.527 70 10 KFIE CC(C)[C@H](NC(=O)CCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F 2333120631 ODFSIYMVJDIAIS-QRIAQIKZSA-N 819.822 2.967 70 10 KFIE CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@@H](O)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2OS(=O)(=O)C(F)(F)F 504696667 QYAFUEYJDVYQHM-WPACCNBMSA-N 718.696 2.527 70 10 KFIE COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CNS(=O)(=O)c1c(Cl)cccc1Cl 217904561 QVVKWHBAZZIBPX-BLLLJJGKSA-N 505.351 2.632 70 10 KFIE CC(C)[C@H](NC(=O)CCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F 2333120632 ODFSIYMVJDIAIS-VGAUOYQKSA-N 819.822 2.967 70 10 KFIE CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1 216704861 ZDIHRQSTYCMDAX-UHFFFAOYSA-N 532.347 2.517 70 10 KFIE COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5cc(-n6cncn6)ncn5)CC4)sc3n2)cc1 218644163 FXOJRYKABNMXJZ-UHFFFAOYSA-N 501.576 2.713 70 10 KFIE COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1 217907206 ZFWLUWNYOSXSOL-UGSOOPFHSA-N 502.923 2.508 70 10 KFIE O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCC1CCN(C(=O)C(F)(F)F)CC1 216735028 ZOQAMOIBJQPNTO-UHFFFAOYSA-N 504.303 2.742 70 10 KFIE