smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3cnnc(O)c3[nH]2)c1Cl 586925607 HJHUUTDAAVWPFX-UHFFFAOYSA-N 379.612 2.960 70 1 GFIF COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)cc(S(=O)(=O)Cl)c1 587918546 WCWACMJEDLISMP-UHFFFAOYSA-N 384.240 2.775 70 1 GFIF Cc1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)c(S(=O)(=O)Cl)c1 587562624 HWXQDIGVHMYMAO-UHFFFAOYSA-N 386.216 2.992 70 1 GFIF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)[C@]1(C2)NCCc2nc3ccccn3c21 962987191 UZLPLYXTTRGIQO-FASAQXTFSA-N 377.485 2.801 70 1 GFIF O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3c(O)ncnc3[nH]2)c1Cl 586926486 PUAVUVNEFKTGQQ-UHFFFAOYSA-N 379.612 2.960 70 1 GFIF N=c1[nH]cc2nc(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)nc-2[nH]1 586926086 MBZUBZBUKQXQKM-UHFFFAOYSA-N 378.628 2.618 70 1 GFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1Cl 586927072 UJWGBPAMONHKHC-UHFFFAOYSA-N 392.655 2.927 70 1 GFIF Cc1cc(C)nc(N[C@@H]2CCCN(C(=O)c3ccccc3-n3nccn3)[C@H]2C)n1 218398952 MGKAPAIPNKGNLB-FUHWJXTLSA-N 391.479 2.779 70 1 GFIF CCc1ccc(-c2nc3c(C(=O)OC)ccnc3[nH]2)cc1S(=O)(=O)Cl 586926855 GLTONZMVPVSNAH-UHFFFAOYSA-N 379.825 2.901 70 1 GFIF O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1 217115579 IQOXVADYZAROMQ-QFIPXVFZSA-N 387.483 2.898 70 1 GFIF in-vitro COc1ccc(NC(=O)CNC(=O)COc2ccc(Br)cc2)cc1 217492374 CROQLWAQSYRBNC-UHFFFAOYSA-N 393.237 2.591 70 1 GFIF CCc1ccc(-c2nc3ccc(C(=O)OC)nc3[nH]2)cc1S(=O)(=O)Cl 586926611 BPSSODIHYHLGMV-UHFFFAOYSA-N 379.825 2.901 70 1 GFIF COc1cc(Cc2nc3cncc(OC)c3[nH]2)cc(S(=O)(=O)Cl)c1OC 586924987 KJJPVONXTRYPDB-UHFFFAOYSA-N 397.840 2.502 70 1 GFIF C[C@H]1[C@H](Nc2ccc(F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1 218465176 JNGVEMTWLIWQHA-WMLDXEAASA-N 380.427 2.907 70 1 GFIF Cc1cc(-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)ccc1S(=O)(=O)Cl 586927767 KBQGLWGFJYVQTH-UHFFFAOYSA-N 384.866 2.869 70 1 GFIF N=c1[nH]c2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc-2c(Cl)[nH]1 586928360 YLOCBSSGGNVLDS-UHFFFAOYSA-N 378.628 2.618 70 1 GFIF Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1 217126098 YLPZTDCVMOWRPZ-CVEARBPZSA-N 375.436 2.652 70 1 GFIF in-vitro CS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2c1 587181347 WVBUXVNJPMYHHN-UHFFFAOYSA-N 388.829 2.945 70 1 GFIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3c(S)nc(S)nc3[nH]2)c1 587180914 QHHKJGATXKQHTJ-UHFFFAOYSA-N 376.847 2.909 70 1 GFIF COc1cc(Cc2nc3ccc(C#N)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC 586924571 FXONMXMXCRYIQQ-UHFFFAOYSA-N 391.836 2.970 70 1 GFIF COc1cc(Cc2nc3cc(F)cnc3[nH]2)cc(S(=O)(=O)Cl)c1OC 586925461 PXUYMNBSQARGRT-UHFFFAOYSA-N 385.804 2.633 70 1 GFIF COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2cc(N)c(N)cc2[nH]1 586925049 LEGYGCNIJPSINZ-UHFFFAOYSA-N 387.248 2.984 70 1 GFIF COc1cc(Cc2nc3c(C)nccc3[nH]2)cc(S(=O)(=O)Cl)c1OC 586925505 RULJJCMDLHSSCA-UHFFFAOYSA-N 381.841 2.802 70 1 GFIF Cc1cc(-c2nc3nc(Br)c[nH]c-3n2)ccc1S(=O)(=O)Cl 586927943 MBCYLCCEIRKXTR-UHFFFAOYSA-N 387.646 2.970 70 1 GFIF O=S(=O)(Cl)c1cc2c(cc1Cl)Cc1cc3c(O)nc(O)nc3nc1-2 587562597 HFHARPKEFNQCPX-UHFFFAOYSA-N 384.200 2.588 70 1 GFIF COc1cc(Cc2nc3cncc(C)c3[nH]2)cc(S(=O)(=O)Cl)c1OC 586925928 ZAOPLPVFUULMMH-UHFFFAOYSA-N 381.841 2.802 70 1 GFIF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)F)[C@@]1(C2)NCCc2nc3ccccn3c21 962987187 UZLPLYXTTRGIQO-AGRHKRQWSA-N 377.485 2.801 70 1 GFIF COc1cc(Cc2nc3ccc(O)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC 586925625 ULHWFXRLKWPQNH-UHFFFAOYSA-N 382.825 2.804 70 1 GFIF N=c1[nH]c2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc-2c(Cl)[nH]1 586926742 DTAKRSUKJKGKST-UHFFFAOYSA-N 378.628 2.618 70 1 GFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1Cl 586926013 DLUFMQQNFCVKCI-UHFFFAOYSA-N 399.259 2.723 70 1 GFIF N[C@@H](CC(=O)N1CC(=O)Nc2ccccc2C1)[C@H]1CCc2cc(F)c(F)cc21 218203070 BKDQILJETGHUPY-KSSFIOAISA-N 385.414 2.693 70 1 GFIF COc1cc(Cc2nc3ccnc(OC)c3[nH]2)cc(S(=O)(=O)Cl)c1OC 586925215 NDEDDDLDFLWKJI-UHFFFAOYSA-N 397.840 2.502 70 1 GFIF O=S(=O)(Cl)c1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1Cl 586927438 MVQRREVPURAIEL-UHFFFAOYSA-N 395.231 2.787 70 1 GFIF COC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c2n1 586926666 CSDGGJXJBDWFRC-UHFFFAOYSA-N 386.216 2.992 70 1 GFIF O=C1COc2cc3[nH]c(-c4cc(S(=O)(=O)F)ccc4Cl)nc3cc2N1 587179942 CASCUIYFBCWTMM-UHFFFAOYSA-N 381.772 2.872 70 1 GFIF O=S(=O)(Cl)c1ccc(Cl)c(-c2nc3c(O)nc(O)nc3[nH]2)c1Cl 586924958 AUCGXPSAFPJZPS-UHFFFAOYSA-N 395.611 2.665 70 1 GFIF COc1ccc(Cl)cc1C#Cc1oc(C(=O)O)cc1S(=O)(=O)Cl 587918623 ZXZFMBBEEBNKCX-UHFFFAOYSA-N 375.185 2.967 70 1 GFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1Cl 586929404 VAAWUWNUHDFWDT-UHFFFAOYSA-N 393.215 2.653 70 1 GFIF Nc1cnc(-c2ccc(C3CCC3)c(OCCNc3ccnc(N)n3)c2F)cn1 218724439 JIAQBLMSAURLNY-UHFFFAOYSA-N 395.442 2.996 70 1 GFIF COc1cc(Cc2nc3ccc(C)nc3[nH]2)cc(S(=O)(=O)Cl)c1OC 586924716 HPJZNMUZWQNRST-UHFFFAOYSA-N 381.841 2.802 70 1 GFIF CC(C)(C(=O)c1c(CO)oc2cc(Br)cnc12)S(=O)(=O)Cl 587276549 SBNDBRKZJJITCL-UHFFFAOYSA-N 396.646 2.613 70 1 GFIF C[C@@H](C(=O)Nc1nncs1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 84587189 IUOIGDWFOHHVTC-SSDOTTSWSA-N 381.357 2.509 70 1 GFIF COC(=O)c1ccnc2[nH]c(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)nc12 586927979 VIWQWPKGBXXCNF-UHFFFAOYSA-N 386.216 2.992 70 1 GFIF CCc1ccc(-c2nc3cc(C(=O)OC)ncc3[nH]2)cc1S(=O)(=O)Cl 586928125 ZNDAYMUANAIBLX-UHFFFAOYSA-N 379.825 2.901 70 1 GFIF COc1cc(Cc2nc3cccc(O)c3[nH]2)cc(S(=O)(=O)Cl)c1OC 586924318 AIVFXESUOBVCGL-UHFFFAOYSA-N 382.825 2.804 70 1 GFIF COc1cc(Cc2nc3cccc(C#N)c3[nH]2)cc(S(=O)(=O)Cl)c1OC 586925526 SFGVVPJJBNTCPR-UHFFFAOYSA-N 391.836 2.970 70 1 GFIF O=S(=O)(Cl)c1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1Cl 586927679 QHBBDZOIUFTWBN-UHFFFAOYSA-N 377.234 2.595 70 1 GFIF O=S(=O)(Cl)c1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)ccc1Cl 586927294 WFZFQGSMPHDLHE-UHFFFAOYSA-N 395.231 2.787 70 1 GFIF Cc1cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)ccc1S(=O)(=O)Cl 586928072 PERVHLWKKTWUFA-UHFFFAOYSA-N 377.809 2.797 70 1 GFIF Cc1cc(S(=O)(=O)Cl)cc(-c2nc3c(O)nc(S)nc3[nH]2)c1Cl 586928520 BSSHBLZTLLALCA-UHFFFAOYSA-N 391.261 2.904 70 1 GFIF COC(=O)c1cc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c2cn1 586926880 BAGOXBDXIIMTSY-UHFFFAOYSA-N 386.216 2.992 70 1 GFIF C[C@H]1[C@H](Nc2ncc(Cl)cn2)CCCN1C(=O)c1ccccc1-n1nccn1 218440326 KEJIBYDCKUXRGK-XJKSGUPXSA-N 397.870 2.816 70 1 GFIF COC(=O)c1ccnc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)nc12 586926106 GUCPILZDBTVQPY-UHFFFAOYSA-N 386.216 2.992 70 1 GFIF O=S(=O)(O)c1ccc2nc(-c3cc(S(=O)(=O)F)ccc3Cl)[nH]c2c1 587181084 REOBMURKULVFTE-UHFFFAOYSA-N 390.801 2.788 70 1 GFIF O=S(=O)(Cl)c1cc(-c2nc3c(O)nc(S)nc3[nH]2)ccc1Cl 586926066 GERUTBSNMBUFCN-UHFFFAOYSA-N 377.234 2.595 70 1 GFIF COC(=O)c1cc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c2cn1 586926718 OOYWZBSDHMBDJT-UHFFFAOYSA-N 386.216 2.992 70 1 GFIF COc1ccc(CNC(=S)P(O)(O)=C(N)CCc2ccccc2)cc1 169720480 RBDXYPISRFVSFC-UHFFFAOYSA-N 378.434 2.623 70 1 GFIF CCc1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1S(=O)(=O)Cl 586927613 PDEYLFYAIMSLED-UHFFFAOYSA-N 388.840 2.696 70 1 GFIF COc1cc(Cc2nc3c(C)ccnc3[nH]2)cc(S(=O)(=O)Cl)c1OC 586924803 IXEWUODXGXOIIK-UHFFFAOYSA-N 381.841 2.802 70 1 GFIF COc1cc2nc(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)[nH]c2cn1 586925128 LZHQJLUXAFDFDS-UHFFFAOYSA-N 397.840 2.502 70 1 GFIF Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c1 218413126 XVSNEAWVASTHHT-QFIPXVFZSA-N 377.444 2.929 70 1 GFIF OCc1cnn(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)c1 218775558 BZRRWJSGIPAOJN-UHFFFAOYSA-N 394.410 2.819 70 1 GFIF Cc1ccccc1CNC(=O)CNC(=O)COc1ccc(Br)cc1 217489441 KCPLTZCLXOMTSL-UHFFFAOYSA-N 391.265 2.569 70 1 GFIF O=S(=O)(F)c1ccc(Cl)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587179995 CSNYBEPPLMBUAK-UHFFFAOYSA-N 378.776 2.517 70 1 GFIF COc1ccc2nc(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)[nH]c2n1 586924992 KKLLJMHWQDTPSP-UHFFFAOYSA-N 397.840 2.502 70 1 GFIF Cc1cc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)ccc1S(=O)(=O)Cl 586927273 FCHLUZUCFPHMOE-UHFFFAOYSA-N 386.838 2.713 70 1 GFIF Nc1ncnc2[nH]c(-c3c(Cl)ccc(S(=O)(=O)Cl)c3Cl)nc12 586925249 DFQOVZLQCGILGN-UHFFFAOYSA-N 378.628 2.836 70 1 GFIF CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccccc21 218043520 XXSRKEYKCVAYLV-KXBFYZLASA-N 399.441 2.717 70 1 GFIF COc1cc(Cc2nc3cc(C)cnc3[nH]2)cc(S(=O)(=O)Cl)c1OC 586924332 BBSOHBCBWQFWCW-UHFFFAOYSA-N 381.841 2.802 70 1 GFIF COc1cc(Cc2nc3ccc(CO)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC 586924335 BHSKDZGELGPHCC-UHFFFAOYSA-N 396.852 2.591 70 1 GFIF Cc1cc(OC2CCN(Cc3ccc(S(=O)(=O)F)cc3)CC2)cc(=N)[nH]1 1857647900 OWUVZMRMCCYRNS-UHFFFAOYSA-N 379.457 2.504 70 1 GFIF Cc1cncc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c1 218413205 XVSNEAWVASTHHT-JOCHJYFZSA-N 377.444 2.929 70 1 GFIF COC(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c2n1 586926593 NDJFKICHNCVANU-UHFFFAOYSA-N 386.216 2.992 70 1 GFIF O=C(COc1ccc(Br)cc1)NCC(=O)Nc1c(F)cccc1F 217488890 XIKXNBMBNNOLHR-UHFFFAOYSA-N 399.191 2.861 70 1 GFIF