smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)c1sc(-c2ccccc2)cc1S(=O)(=O)Cl 100629613 PVEJBOPTYAPXOM-UHFFFAOYSA-N 316.787 3.129 70 30 DGIC in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C(F)(F)[C@]2([B-](F)(F)F)C1 1554770982 XJESDCCCKFWGFQ-XVKPBYJWSA-N 300.056 3.480 70 30 DGIC CC(C)(C)OC(=O)N1CC[C@]2([B-](F)(F)F)[C@@H](C1)C2(F)F 1535642319 DJPBABMMTAZVMB-XCBNKYQSSA-N 300.056 3.480 70 30 DGIC O=S(=O)(Cl)c1ccc(Cl)c(Br)c1F 1535644251 DPCHUDBIIJBRAX-UHFFFAOYSA-N 307.955 3.169 70 30 DGIC O=S(=O)(Cl)C[C@@H](F)c1ccc(Br)cc1 1535640682 SKXVPTSJPYWKQP-MRVPVSSYSA-N 301.564 3.028 70 30 DGIC O=S(=O)(Cl)c1c(F)cc(Cl)cc1Br 100507904 KLRBGQKJABYJJP-UHFFFAOYSA-N 307.955 3.169 70 30 DGIC O=S(=O)(Cl)Cc1cc(Br)ccc1Cl 100469158 LUQFWJCJXJWDFV-UHFFFAOYSA-N 303.992 3.171 70 30 DGIC O=S(=O)(Cl)Cc1ccc(Cl)cc1Br 100468655 AIGZXSHFFZCBBF-UHFFFAOYSA-N 303.992 3.171 70 30 DGIC in-vitro Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)Cl 59312407 ZLOLKNUHCVDATQ-UHFFFAOYSA-N 305.186 3.070 70 30 DGIC O=S(=O)(Cl)C[C@H](F)c1ccc(Br)cc1 1535640688 SKXVPTSJPYWKQP-QMMMGPOBSA-N 301.564 3.028 70 30 DGIC Cc1cc(Cl)c(S(=O)(=O)Cl)c(Br)c1 685945767 UHHSSMVUQCJUFW-UHFFFAOYSA-N 303.992 3.338 70 30 DGIC CC(C)(C)OC(=O)N1CC[C@H]2C(F)(F)[C@]2([B-](F)(F)F)C1 1554770981 XJESDCCCKFWGFQ-XCBNKYQSSA-N 300.056 3.480 70 30 DGIC CC(C)(C)OC(=O)N1CC[C@@H]2C(F)(F)[C@@]2([B-](F)(F)F)C1 1554770980 XJESDCCCKFWGFQ-OIBJUYFYSA-N 300.056 3.480 70 30 DGIC CC(C)(C)OC(=O)N1CC[C@@]2([B-](F)(F)F)[C@@H](C1)C2(F)F 1535642308 DJPBABMMTAZVMB-GMSGAONNSA-N 300.056 3.480 70 30 DGIC CCc1nn(-c2ccccc2)c(Cl)c1S(=O)(=O)Cl 127753450 ZXTFVHDLWXDQMH-UHFFFAOYSA-N 305.186 3.016 70 30 DGIC COc1cc(Br)c(S(=O)(=O)Cl)cc1Cl 100439762 GHOZODHBVXYTEO-UHFFFAOYSA-N 319.991 3.039 70 30 DGIC CC(C)Oc1ccc(Br)cc1S(=O)(=O)Cl 88270336 HOGYKGWUVHEPKE-UHFFFAOYSA-N 313.600 3.164 70 30 DGIC COc1cc(S(=O)(=O)Cl)c(Br)cc1Cl 1536221919 WIGBRUWDFDUOQN-UHFFFAOYSA-N 319.991 3.039 70 30 DGIC O=S(=O)(Cl)Cc1cc(Cl)ccc1Br 106952035 BREANGXSAYRITG-UHFFFAOYSA-N 303.992 3.171 70 30 DGIC O=S(=O)(Cl)c1ccc(Br)c2c1CCCC2 149132189 WEYGBPQDUZBSOI-UHFFFAOYSA-N 309.612 3.255 70 30 DGIC CC(C)(C)OC(=O)N1CC[C@@]2([B-](F)(F)F)[C@H](C1)C2(F)F 1535642314 DJPBABMMTAZVMB-OIBJUYFYSA-N 300.056 3.480 70 30 DGIC O=S(=O)(Cl)Cc1ccc(Br)cc1Cl 106952011 DKFHGYLVFZYLCQ-UHFFFAOYSA-N 303.992 3.171 70 30 DGIC CC(C)(C)OC(=O)n1ccc2cccc(S(=O)(=O)Cl)c21 115829302 YJHOOHCXWLLONB-UHFFFAOYSA-N 315.778 3.352 70 30 DGIC O=S(=O)(Cl)Cc1cc(Cl)cc(Br)c1 106952025 DTWYDCMDRNHRAI-UHFFFAOYSA-N 303.992 3.171 70 30 DGIC O=S(=O)(Cl)c1ccc(OCC(F)F)c2ccccc12 100643684 ALAUBQGSEIFBNW-UHFFFAOYSA-N 306.717 3.411 70 30 DGIC in-vitro CC(C)(C)OC(=O)N1CC[C@H]2C(F)(F)[C@@]2([B-](F)(F)F)C1 1554770979 XJESDCCCKFWGFQ-GMSGAONNSA-N 300.056 3.480 70 30 DGIC CCOCCOc1ccc(S(=O)(=O)Cl)cc1C(C)C 59266856 UJPWPKFMROCTMC-UHFFFAOYSA-N 306.811 3.153 70 30 DGIC Cc1cc(/C=C/C#N)cc(C)c1OS(=O)(=O)C(F)(F)F 396080975 AGBPXNPIIAAEBM-ONEGZZNKSA-N 305.277 3.069 70 30 DGIC CC(C)(C)OC(=O)n1ccc2c(S(=O)(=O)Cl)cccc21 725262386 DNYZTSLGQPQSBV-UHFFFAOYSA-N 315.778 3.352 70 30 DGIC Cc1cc(NC(=O)OC(C)(C)C)ccc1S(=O)(=O)Cl 128191965 YJXNTDXROIYOBH-UHFFFAOYSA-N 305.783 3.270 70 30 DGIC O=C(O)c1cc2cccc(N(CCCl)CCCl)c2[nH]1 2031264 NXEJUQMSIFIXKW-UHFFFAOYSA-N 301.173 3.150 70 30 DGIC COC=P(c1ccccc1)(c1ccccc1)c1ccccc1 115327134 DYROHZMICXBUMX-UHFFFAOYSA-N 306.345 3.387 70 30 DGIC CCc1nn(-c2ccccc2F)c(Cl)c1S(=O)(=O)Cl 147488604 BJXZQJRMOCKINE-UHFFFAOYSA-N 323.176 3.155 70 30 DGIC CC(C)(C)OC(=O)n1c(S(=O)(=O)Cl)cc2ccccc21 97949370 SMXOBRJVBAHYLK-UHFFFAOYSA-N 315.778 3.352 70 30 DGIC O=S(=O)(Cl)c1cc(-c2ccc(C(F)(F)F)cc2)no1 521399146 BAMMSDSJNYQJDZ-UHFFFAOYSA-N 311.668 3.288 70 30 DGIC CCOC(=O)c1cc2cc(S(=O)(=O)Cl)ccc2s1 100560159 BVDNJDOKZQXNEB-UHFFFAOYSA-N 304.776 3.006 70 30 DGIC O=S(=O)(Cl)CCCOc1cccc(C(F)(F)F)c1 100495538 JDTXKCWTVCTCMK-UHFFFAOYSA-N 302.701 3.043 70 30 DGIC O=S(=O)(Cl)Cc1cccc(Cl)c1Br 106952018 BHHZGURMJKYFCF-UHFFFAOYSA-N 303.992 3.171 70 30 DGIC CC(C)(C)OC(=O)N1CC[C@]2([B-](F)(F)F)[C@H](C1)C2(F)F 1535642324 DJPBABMMTAZVMB-XVKPBYJWSA-N 300.056 3.480 70 30 DGIC COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl 59080112 QOPBZTRGGPBFIF-UHFFFAOYSA-N 319.991 3.039 70 30 DGIC