smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CNS(=O)(=O)N(CCO)CCO 160666004 SXOKPEQHCYVWNV-UHFFFAOYSA-N 198.244 -2.263 70 20 AAID CNC(=O)Cn1ncn(C)c1=O 160442130 KVUYVRJHDJECHD-UHFFFAOYSA-N 170.172 -1.672 70 20 AAID CCNS(=O)(=O)NCC(=O)OC 161284621 CNBJNQDEYDXWIP-UHFFFAOYSA-N 196.228 -1.397 70 20 AAID CNS(=O)(=O)NCc1ncc[nH]1 160786706 IIDPHXSUXBITFP-UHFFFAOYSA-N 190.228 -1.037 70 20 AAID O=S(=O)(F)CCn1cnnn1 675066326 MIPWDPFTYSAFQS-UHFFFAOYSA-N 180.164 -1.028 70 20 AAID CO[C@H](C)C(=O)N(C)CC(N)=O 160551230 CXUACVRWOULNAN-RXMQYKEDSA-N 174.200 -1.035 70 20 AAID CCNCCNS(=O)(=O)NC 160843599 JOCVRRDFCSFYMZ-UHFFFAOYSA-N 181.261 -1.350 70 20 AAID CO[C@@H](C)C(=O)NC(CO)CO 161171073 LRQMXUMIPPYTNH-YFKPBYRVSA-N 177.200 -1.509 70 20 AAID CNC[C@H](C)CNS(=O)(=O)NC 160938888 KNGVVQDYABLBTL-LURJTMIESA-N 195.288 -1.104 70 20 AAID Cn1cnn(C[C@@H]2CNC(=O)O2)c1=O 160411699 AOLNGXORMSBNLH-YFKPBYRVSA-N 198.182 -1.310 70 20 AAID CCNS(=O)(=O)N(C)CCNC 160515168 KGOQNHCWGZYJHM-UHFFFAOYSA-N 195.288 -1.008 70 20 AAID CCCNS(=O)(=O)NCCN 160132415 WJEPDYZGGOZJJZ-UHFFFAOYSA-N 181.261 -1.221 70 20 AAID CNC(=O)CCN(C)CC(N)=O 217603742 SYGQGZRPTXIPCE-UHFFFAOYSA-N 173.216 -1.460 70 20 AAID CS(=O)(=O)NCCn1ccnn1 159649799 LGKXIVBNJDUMDD-UHFFFAOYSA-N 190.228 -1.173 70 20 AAID CCOC(=O)[C@H](N)C(=O)N(C)C 160044678 KHBQXQPZXYCZPD-RXMQYKEDSA-N 174.200 -1.035 70 20 AAID CNS(=O)(=O)N(C)CC(=O)OC 160975493 NSFXXLFCNIZXLI-UHFFFAOYSA-N 196.228 -1.445 70 20 AAID CCCNS(=O)(=O)NCCO 160657692 URZRFHUJIIPOJW-UHFFFAOYSA-N 182.245 -1.187 70 20 AAID CNC[C@@H](C)CNS(=O)(=O)NC 160939015 KNGVVQDYABLBTL-ZCFIWIBFSA-N 195.288 -1.104 70 20 AAID CNS(=O)(=O)N[C@@H](C)C(=O)OC 160977482 VDPNTJXJVAODKG-BYPYZUCNSA-N 196.228 -1.398 70 20 AAID COC(=O)[C@@H](CO)NC(=O)C(F)F 218677743 ZHRCEBBTUMLYEQ-GSVOUGTGSA-N 197.137 -1.098 70 20 AAID CC[C@H](CN)C(=O)NOCC(N)=O 160347494 BOXVFTQRRDIVHA-RXMQYKEDSA-N 189.215 -1.496 70 20 AAID CC(=O)N[C@@H](C)C(=O)OCC(N)=O 218177496 YGNCZCFUYPDXGT-BYPYZUCNSA-N 188.183 -1.461 70 20 AAID Cn1cnn(C[C@H]2CNC(=O)O2)c1=O 160411839 AOLNGXORMSBNLH-RXMQYKEDSA-N 198.182 -1.310 70 20 AAID CCNC(=O)Cn1ncn(C)c1=O 160441543 CKRXIMMAUIXQJA-UHFFFAOYSA-N 184.199 -1.282 70 20 AAID COC(=O)[C@H](CO)NC(=O)[C@H](C)O 218369857 YVAZYIKZQGUQGG-WHFBIAKZSA-N 191.183 -1.983 70 20 AAID CNS(=O)(=O)N[C@H](C)C(=O)OC 160977617 VDPNTJXJVAODKG-SCSAIBSYSA-N 196.228 -1.398 70 20 AAID COC(=O)[C@H](CO)NC(=O)CO 218369316 NDNDYXWSKRSTBR-BYPYZUCNSA-N 177.156 -2.371 70 20 AAID CO[C@@H](C)C(=O)N(C)CC(N)=O 160551091 CXUACVRWOULNAN-YFKPBYRVSA-N 174.200 -1.035 70 20 AAID NC(=O)CCCN1C(=O)CNC1=O 218198350 XPXIWPNEQGQKCC-UHFFFAOYSA-N 185.183 -1.196 70 20 AAID CNS(=O)(=O)NCc1cc[nH]n1 160772302 UHVXEQOZHLWRHC-UHFFFAOYSA-N 190.228 -1.037 70 20 AAID CCOC(=O)[C@@H](N)C(=O)N(C)C 160044802 KHBQXQPZXYCZPD-YFKPBYRVSA-N 174.200 -1.035 70 20 AAID CNS(=O)(=O)NC[C@@H](O)COC 160686908 YJUREIBJMMKVRN-RXMQYKEDSA-N 198.244 -1.953 70 20 AAID Cn1ncnc1Cn1ncn(C)c1=O 160410837 HRBQAZBPHNVYCW-UHFFFAOYSA-N 194.198 -1.241 70 20 AAID COC(=O)[C@H](CO)NC(=O)C(F)F 218677828 ZHRCEBBTUMLYEQ-VKHMYHEASA-N 197.137 -1.098 70 20 AAID CC[C@@H](CN)C(=O)NOCC(N)=O 160347373 BOXVFTQRRDIVHA-YFKPBYRVSA-N 189.215 -1.496 70 20 AAID Cn1cnn(CCOCCO)c1=O 160406436 AGVQECIAYVKVCP-UHFFFAOYSA-N 187.199 -1.409 70 20 AAID COC(=O)c1ncn(CCC(N)=O)n1 159681700 KXMGYKWDMHTDGB-UHFFFAOYSA-N 198.182 -1.060 70 20 AAID CNCCCNS(=O)(=O)NC 160247127 YKWFJTKLMBKUMY-UHFFFAOYSA-N 181.261 -1.350 70 20 AAID COC(=O)[C@H](CO)NC(=O)[C@@H](C)O 218369927 YVAZYIKZQGUQGG-UHNVWZDZSA-N 191.183 -1.983 70 20 AAID CCOC(=O)[C@@H](N)C(=O)NCCN 160079114 PXMGCNCAWWFQKX-YFKPBYRVSA-N 189.215 -2.048 70 20 AAID CN(C)CC(=O)NCc1nnc[nH]1 218197094 GDQQBSBPUYGQQB-UHFFFAOYSA-N 183.215 -1.018 70 20 AAID Cn1cnn(CC(=O)NC2CC2)c1=O 160442703 XZYMVTVFCZLXDZ-UHFFFAOYSA-N 196.210 -1.140 70 20 AAID COC(=O)CN1CCO[C@H](CN)C1 159509247 CAGXSFPILOSYMA-SSDOTTSWSA-N 188.227 -1.181 70 20 AAID COC(=O)[C@@H](CO)NC(=O)[C@@H](C)O 218370078 YVAZYIKZQGUQGG-RFZPGFLSSA-N 191.183 -1.983 70 20 AAID COC(=O)[C@@H](CO)NC(=O)[C@H](C)O 218370006 YVAZYIKZQGUQGG-CRCLSJGQSA-N 191.183 -1.983 70 20 AAID CC(C)(N)CC(=O)NOCC(N)=O 160358826 JKIBMUIOQYKAMZ-UHFFFAOYSA-N 189.215 -1.353 70 20 AAID CNS(=O)(=O)NCCC(=O)OC 160976527 IBCSNADXKMOPCC-UHFFFAOYSA-N 196.228 -1.397 70 20 AAID CCOC(=O)[C@H](N)C(=O)NCCN 160078967 PXMGCNCAWWFQKX-RXMQYKEDSA-N 189.215 -2.048 70 20 AAID COCC(=O)NC[C@H](O)C(=O)OC 217695626 RMACLAGFBXEZNI-YFKPBYRVSA-N 191.183 -1.717 70 20 AAID CN(C)C(=O)Cn1ncn(C)c1=O 161352709 DJOMDIIWBHWNBL-UHFFFAOYSA-N 184.199 -1.330 70 20 AAID CO[C@H](C)C(=O)NC(CO)CO 161171199 LRQMXUMIPPYTNH-RXMQYKEDSA-N 177.200 -1.509 70 20 AAID COC(=O)CN1CCO[C@@H](CN)C1 159509398 CAGXSFPILOSYMA-ZETCQYMHSA-N 188.227 -1.181 70 20 AAID CNS(=O)(=O)NCCOCCO 160677429 CRDADRAZJUNEJW-UHFFFAOYSA-N 198.244 -1.951 70 20 AAID CNS(=O)(=O)NCCNC1CC1 160846468 QQOMKOSAJRVLDL-UHFFFAOYSA-N 193.272 -1.208 70 20 AAID CNS(=O)(=O)NCc1c[nH]cn1 160788797 OOAINUJPEZEQBU-UHFFFAOYSA-N 190.228 -1.037 70 20 AAID CCN(CCN)C(=O)CN 217784557 UHDCNKKIPLCLFR-UHFFFAOYSA-N 145.206 -1.248 70 20 AAID