smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features c1ccc2c(c1)SSc1ccccc1-2 33806172 GYVHEQGWDJVMAU-UHFFFAOYSA-N 216.330 4.466 50 30 BIGC BrCCCc1ccc2ccccc2c1 70791560 QDPDBXUSKFKXGM-UHFFFAOYSA-N 249.151 4.167 50 30 BIGC CC[C@@H]1C=C(O[Si](C)(C)C)CCCC1 197900829 RWDSZBBASKWVCD-NSHDSACASA-N 212.409 4.322 50 30 BIGC CCCCC[C@@](C)(CC)C(=O)OOC(C)(C)C 205390565 KHJNXCATZZIGAX-CQSZACIVSA-N 244.375 4.256 50 30 BIGC Clc1ccc([C@@H](Cl)C2CCOCC2)cc1 61673383 FFWCWDNLIKYOJK-GFCCVEGCSA-N 245.149 4.047 50 30 BIGC in-vitro Br[C@H]1CC[C@@H](c2ccccc2)CC1 584601095 NDRGPZJGGPICOX-TXEJJXNPSA-N 239.156 4.108 50 30 BIGC CC(C)Oc1ccc2ccccc2c1CCl 35630816 LYLFWGQHYZZPDM-UHFFFAOYSA-N 234.726 4.366 50 30 BIGC CN(C)CC[C@H](Cl)c1ccc2ccccc2c1 95931949 JRWLVLLXXUTAII-HNNXBMFYSA-N 247.769 4.071 50 30 BIGC CC(C)[C@H](Br)c1ccc(F)cc1F 58145139 HNQVCWOSEGJYSC-JTQLQIEISA-N 249.098 4.057 50 30 BIGC in-vitro C=Cc1ccc(CCCCBr)cc1 95930675 UCDGLMPOKKXSDM-UHFFFAOYSA-N 239.156 4.047 50 30 BIGC ClCCCc1cc2ccccc2nc1Cl 32099364 QCYHXZIFBMOXLP-UHFFFAOYSA-N 240.133 4.060 50 30 BIGC Cl[C@@H]1CCCc2ccc(Br)cc21 54743324 ZSOHCTZKTRUGSW-SNVBAGLBSA-N 245.547 4.065 50 30 BIGC in-vitro Fc1cc(CCl)ccc1Oc1ccccc1 20436895 SXDMVHPJYVBBTR-UHFFFAOYSA-N 236.673 4.357 50 30 BIGC in-vitro Cc1ccccc1[C@H](Cl)C(Cl)Cl 223645660 VZDGDXXLBOEAED-QMMMGPOBSA-N 223.530 4.079 50 30 BIGC COc1ccc2cc([C@@H](C)Cl)ccc2c1 20377732 ILLLBGNKMYNCNG-SECBINFHSA-N 220.699 4.148 50 30 BIGC in-vitro CC1(C)C2=C(C=O)CCC(C)(C)[C@]23CC[C@H]1C3 5762175 VXQBLEIANTXQDP-LRDDRELGSA-N 232.367 4.128 50 30 BIGC CCc1nc([C@H](C)Cl)oc1-c1ccccc1 36903678 LPHDCMASAZJOEC-VIFPVBQESA-N 235.714 4.204 50 30 BIGC in-vitro C#CCCCCCCCCCBr 90627761 DMAQFVRPONMOMR-UHFFFAOYSA-N 231.177 4.135 50 30 BIGC Fc1ccc(-c2ccc(CCl)cc2)cc1F 49783293 IUOGLHUEOPJDNG-UHFFFAOYSA-N 238.664 4.371 50 30 BIGC ClCc1nc(-c2cccc(Cl)c2)cs1 61802997 DXWOJURLWQMDQV-UHFFFAOYSA-N 244.146 4.202 50 30 BIGC Cc1ccccc1[C@@H](Cl)C(Cl)Cl 223645716 VZDGDXXLBOEAED-MRVPVSSYSA-N 223.530 4.079 50 30 BIGC COc1ccc2cc([C@H](C)Cl)ccc2c1 20377736 ILLLBGNKMYNCNG-VIFPVBQESA-N 220.699 4.148 50 30 BIGC in-vitro CC(C)[C@@H](Cl)CC(Cl)(Cl)Cl 90476916 NEPBEPYINQHTKZ-YFKPBYRVSA-N 223.958 4.010 50 30 BIGC C=CC[Si](C)(CC=C)CCCCl 222272799 ODDHSEMWRZIOCE-UHFFFAOYSA-N 202.801 4.066 50 30 BIGC ClCc1ccc(C2CCCCC2)cc1 49779974 DNEPVPBJDHQGRK-UHFFFAOYSA-N 208.732 4.473 50 30 BIGC in-vitro ClCc1cc(-c2ccc3ccccc3c2)on1 89064137 XSTGYAWYMVWSLI-UHFFFAOYSA-N 243.693 4.234 50 30 BIGC CC(C)[Si](C)(C)O[Si](C)(C)C(C)C 195777894 DSLOWNUUMZVCAC-UHFFFAOYSA-N 218.489 4.233 50 30 BIGC FC(F)(F)c1ccc(CCl)cc1Cl 142503786 YCWDJUYBLHBSSZ-UHFFFAOYSA-N 229.028 4.098 50 30 BIGC in-vitro CC(C)c1ccc2nc(CCl)sc2c1 45236906 UKSMALHVPCPDJJ-UHFFFAOYSA-N 225.744 4.159 50 30 BIGC BrCc1ccc(C2CCCC2)cc1 88190266 WAUFZRUNRFFLMI-UHFFFAOYSA-N 239.156 4.239 50 30 BIGC in-vitro BrCCCCCCCC1CC1 685951958 MIGNBLBJMHJREG-UHFFFAOYSA-N 219.166 4.132 50 30 BIGC CC(C)=CCCC1=CCSSC1 13463088 QQBNLTZXJHZJJD-UHFFFAOYSA-N 200.372 4.054 50 30 BIGC endogenous,in-man N#C[C@@H](Cl)c1cccc(Oc2ccccc2)c1 39283840 JPOICIXTSXEWGP-CQSZACIVSA-N 243.693 4.282 50 30 BIGC CC[C@@H](C)CCC[C@@H](C)CBr 138488008 ZGAZKCQLHDTJPS-NXEZZACHSA-N 221.182 4.234 50 30 BIGC CC[C@@H](C)CCC[C@H](C)CBr 138488179 ZGAZKCQLHDTJPS-ZJUUUORDSA-N 221.182 4.234 50 30 BIGC C=C/C(C)=C/C/C=C(\C)CC/C=C(\C)C=O 4098303 PFSTYGCNVAVZBK-JQGMZEBDSA-N 218.340 4.381 50 30 BIGC endogenous,in-man FC(F)c1cc(CCl)cc(C(F)(F)F)c1 223811462 LFXHVNQLBUQSAD-UHFFFAOYSA-N 244.590 4.382 50 30 BIGC CCCc1ccc([C@H](C)Br)cc1 57368609 MHNNDAXVFACOCB-VIFPVBQESA-N 227.145 4.095 50 30 BIGC [N-]=[N+]=Nc1ccc(CBr)cc1Cl 34584348 KWLVILKXNKDWCB-UHFFFAOYSA-N 246.495 4.177 50 30 BIGC N#C[C@H](Cl)c1cccc(Oc2ccccc2)c1 39283841 JPOICIXTSXEWGP-AWEZNQCLSA-N 243.693 4.282 50 30 BIGC ClCc1cc2cc(Cl)ccc2nc1Cl 11985095 BFAPZANHIDQHLK-UHFFFAOYSA-N 246.524 4.280 50 30 BIGC Cc1nc(CCl)oc1-c1ccc(Cl)cc1 34962721 RDYSXEWAVCFZBK-UHFFFAOYSA-N 242.105 4.042 50 30 BIGC Fc1ccccc1[C@@H](Cl)c1ccccc1 58138608 JZDFGWQHADEECT-ZDUSSCGKSA-N 220.674 4.154 50 30 BIGC S=C=Nc1c2ccccc2nc2ccccc12 4773605 NLSUMBWPPJUVST-UHFFFAOYSA-N 236.299 4.122 50 30 BIGC CCCCC/C(C=O)=C\c1ccc(C)cc1 38636490 VHBOIZSCWFNPBM-RVDMUPIBSA-N 216.324 4.158 50 30 BIGC CCO[Si](OCC)(C(C)(C)C)C(C)(C)C 196627481 GWCASPKBFBALDG-UHFFFAOYSA-N 232.440 4.102 50 30 BIGC CC[C@@](C)(c1ccccc1)C(Cl)Cl 100271709 HZWWIJSYUMVUTJ-NSHDSACASA-N 217.139 4.158 50 30 BIGC CC(C)CC1(C)CC(C)(C)OOC(C)(C)C1 200270841 LRAJIZIAZYBDPU-UHFFFAOYSA-N 228.376 4.338 50 30 BIGC Cc1ccc2cc(CBr)ccc2c1 138214555 WXVYIUWVQRUEBW-UHFFFAOYSA-N 235.124 4.043 50 30 BIGC C[C@@H](Cl)c1ncc(-c2ccc(Cl)cc2)o1 36903666 XKCNPRPSWNAOPX-SSDOTTSWSA-N 242.105 4.295 50 30 BIGC Clc1ccc(C(Cl)Cl)cc1Cl 79272856 LLPBAWYATBAOQG-UHFFFAOYSA-N 229.921 4.470 50 30 BIGC CC(C)(C)[C@H](Br)c1ccccc1 58143864 NVGZJMUNKNRGHP-SNVBAGLBSA-N 227.145 4.169 50 30 BIGC N#Cc1ccccc1Oc1ccc(CCl)cc1 20436462 CQFCNUZMGFTEFD-UHFFFAOYSA-N 243.693 4.089 50 30 BIGC in-vitro CCCCC/C=C/[Si](O)(C(C)C)C(C)C 196948100 QTOXQYATHNFILU-ZHACJKMWSA-N 228.452 4.420 50 30 BIGC CC(C)(C)N=P(Cl)(Cl)Cl 100070893 KMRKEUBRWTUMDV-UHFFFAOYSA-N 208.456 4.448 50 30 BIGC O=C=Nc1ccccc1Oc1ccc(Cl)cc1 38612113 PHUNSVFEIHWNHY-UHFFFAOYSA-N 245.665 4.100 50 30 BIGC Fc1ccccc1[C@H](Cl)c1ccccc1 58138616 JZDFGWQHADEECT-CYBMUJFWSA-N 220.674 4.154 50 30 BIGC C[C@H](Cl)c1ncc(-c2ccc(Cl)cc2)o1 36903665 XKCNPRPSWNAOPX-ZETCQYMHSA-N 242.105 4.295 50 30 BIGC Cc1ccc2c(CCl)c(C)ccc2c1 238519597 MDJOVYNQRMYHTN-UHFFFAOYSA-N 204.700 4.195 50 30 BIGC in-vitro ClCc1ccc(Cl)c2ccccc12 83224131 AZFWKWBXGOGJOI-UHFFFAOYSA-N 211.091 4.232 50 30 BIGC in-vitro Clc1cc(Cl)c2c(c1)[C@@H](Cl)CC2 58621085 QZOQWLZEVHEWLA-QMMMGPOBSA-N 221.514 4.220 50 30 BIGC in-vitro FC(F)(F)c1cccc(SCCCl)c1 4205392 WPZLLDYBBJFGOY-UHFFFAOYSA-N 240.677 4.036 50 30 BIGC Clc1ccc([C@H](Cl)C2CCOCC2)cc1 61673382 FFWCWDNLIKYOJK-LBPRGKRZSA-N 245.149 4.047 50 30 BIGC in-vitro CCc1nc([C@@H](C)Cl)oc1-c1ccccc1 36903677 LPHDCMASAZJOEC-SECBINFHSA-N 235.714 4.204 50 30 BIGC in-vitro CC[C@](C)(c1ccccc1)C(Cl)Cl 100271713 HZWWIJSYUMVUTJ-LLVKDONJSA-N 217.139 4.158 50 30 BIGC O=C(Cl)Oc1ccc(-c2ccccc2)cc1 34560395 ISWLCQXWMQGGOZ-UHFFFAOYSA-N 232.666 4.091 50 30 BIGC Cc1cc(CBr)c2ccccc2c1 90627507 DBYMEXPGFMXFRT-UHFFFAOYSA-N 235.124 4.043 50 30 BIGC CCc1ccc2cc(CCl)c(Cl)nc2c1 32099365 COXZWIUTJQZOIH-UHFFFAOYSA-N 240.133 4.189 50 30 BIGC Cl[C@H]1CCCc2ccc(Br)cc21 54743325 ZSOHCTZKTRUGSW-JTQLQIEISA-N 245.547 4.065 50 30 BIGC in-vitro CCCCC[C@](C)(CC)C(=O)OOC(C)(C)C 205390576 KHJNXCATZZIGAX-AWEZNQCLSA-N 244.375 4.256 50 30 BIGC Cc1ccc2ccc(CBr)cc2c1 138363759 LHMXZPSETPCSJZ-UHFFFAOYSA-N 235.124 4.043 50 30 BIGC ClCc1csc(-c2cc3ccccc3o2)n1 34961526 QQZMSKHWJNTGHQ-UHFFFAOYSA-N 249.722 4.295 50 30 BIGC ClCC1c2ccccc2Oc2ccccc21 84193070 LNHYQHBBKHLOFP-UHFFFAOYSA-N 230.694 4.163 50 30 BIGC CCc1ccc2ccccc2c1CCl 139577085 VQADZLUXFHDBJH-UHFFFAOYSA-N 204.700 4.141 50 30 BIGC CN(C)CC[C@@H](Cl)c1ccc2ccccc2c1 95931950 JRWLVLLXXUTAII-OAHLLOKOSA-N 247.769 4.071 50 30 BIGC C/C(=C\CCCl)c1ccc(Cl)cc1 49780981 VMURKBLKZQMOFG-YCRREMRBSA-N 215.123 4.372 50 30 BIGC CC[C@H]1CCCC[C@]2(O[Si](C)(C)C)C[C@H]12 195837426 PKZPKVMJFMDLLS-XQQFMLRXSA-N 226.436 4.197 50 30 BIGC CC(C)(C)[C@@H](Br)c1ccccc1 58143871 NVGZJMUNKNRGHP-JTQLQIEISA-N 227.145 4.169 50 30 BIGC Clc1cccc(OP(Cl)Cl)c1 238542292 BYVQLNYVMRMBAB-UHFFFAOYSA-N 229.430 4.423 50 30 BIGC C=CC[C@H](Br)c1ccc(Cl)cc1 196586955 QLUMLGXJGXWGQM-JTQLQIEISA-N 245.547 4.352 50 30 BIGC ClCC(c1ccccc1)c1ccccc1 84349247 VSLJKXDXVIJAFZ-UHFFFAOYSA-N 216.711 4.057 50 30 BIGC Cc1cc(CBr)cc2ccccc12 196285048 KKOXHLJQXQQURI-UHFFFAOYSA-N 235.124 4.043 50 30 BIGC CCCc1ccc([C@@H](C)Br)cc1 57368608 MHNNDAXVFACOCB-SECBINFHSA-N 227.145 4.095 50 30 BIGC ClCc1nc(-c2ccccc2Cl)cs1 45206544 KSABEYVZHUZPFK-UHFFFAOYSA-N 244.146 4.202 50 30 BIGC in-vitro CCCCCCCCC(=O)OOC(C)(C)C 100297823 YSMATABRECEYRJ-UHFFFAOYSA-N 230.348 4.010 50 30 BIGC CC[C@H](C)CCC[C@@H](C)CBr 138488087 ZGAZKCQLHDTJPS-VHSXEESVSA-N 221.182 4.234 50 30 BIGC CC[C@@H](C)c1ccc(CBr)cc1 59171997 YFEKWKPPDQKGGT-SECBINFHSA-N 227.145 4.095 50 30 BIGC ClCC1c2ccccc2-c2ccccc21 59940054 KWRQHOKCZDPPQT-UHFFFAOYSA-N 214.695 4.038 50 30 BIGC in-vitro C=C(C)C=C(O[Si](C)(C)C)O[Si](C)(C)C 195751489 VVKHOYGVGWLNNB-UHFFFAOYSA-N 244.483 4.107 50 30 BIGC [N-]=[N+]=NCCCCCCCCCBr 714016324 ZLFUNROJWANCCT-UHFFFAOYSA-N 248.168 4.422 50 30 BIGC C=CCc1cc(C)c(OCCCCl)cc1C 725378725 MJUPKSOJHJLENT-UHFFFAOYSA-N 238.758 4.040 50 30 BIGC CC[C@H](C)CCC[C@H](C)CBr 138488278 ZGAZKCQLHDTJPS-UWVGGRQHSA-N 221.182 4.234 50 30 BIGC Cc1csc2sc(C=C(C#N)C#N)c(C)c12 125616 HGBYIAMEBTVAHQ-UHFFFAOYSA-N 244.344 4.010 50 30 BIGC CC(C)Cc1ccc([C@H](C)Br)cc1 57368527 WHSROYYJBJDRBV-JTQLQIEISA-N 241.172 4.341 50 30 BIGC ClCc1ncc(-c2cccc3ccccc23)o1 34962711 IWOZHVPBFVCXKO-UHFFFAOYSA-N 243.693 4.234 50 30 BIGC C=CC(=C)CC/C=C(\C)CC/C=C(\C)C=O 4652355 NOPLRNXKHZRXHT-YFVJMOTDSA-N 218.340 4.381 50 30 BIGC biogenic,in-vitro CC[C@H](C)c1ccc(CBr)cc1 59171999 YFEKWKPPDQKGGT-VIFPVBQESA-N 227.145 4.095 50 30 BIGC C=CC[C@@H](Br)c1ccc(Cl)cc1 196586963 QLUMLGXJGXWGQM-SNVBAGLBSA-N 245.547 4.352 50 30 BIGC CCN(CC)P(Cl)C1CCCCC1 103840696 AARASPSDVIDMQK-UHFFFAOYSA-N 221.712 4.212 50 30 BIGC Cc1cccc2cc(CBr)ccc12 238456331 KYABVYILIJFSPX-UHFFFAOYSA-N 235.124 4.043 50 30 BIGC CC(C)Cc1ccc([C@@H](C)Br)cc1 57368526 WHSROYYJBJDRBV-SNVBAGLBSA-N 241.172 4.341 50 30 BIGC CCCCC(Br)CCCC 67736445 MJPUNHUWQANMRH-UHFFFAOYSA-N 207.155 4.130 50 30 BIGC ClCCCc1ccc(Cl)cc1Cl 58003842 AMGIJLLWCLDNJD-UHFFFAOYSA-N 223.530 4.165 50 30 BIGC Clc1cc(Cl)c2c(c1)[C@H](Cl)CC2 58621083 QZOQWLZEVHEWLA-MRVPVSSYSA-N 221.514 4.220 50 30 BIGC in-vitro CC(C)(C)OP(Cl)OC(C)(C)C 103834785 NNLQAVXYYOHHBT-UHFFFAOYSA-N 212.657 4.082 50 30 BIGC CC(C)[C@@H](Br)c1ccc(F)cc1F 58145144 HNQVCWOSEGJYSC-SNVBAGLBSA-N 249.098 4.057 50 30 BIGC in-vitro ClCc1ccc(Cl)c(Cl)c1Cl 1578910 ZZGCZMFHUSKZIE-UHFFFAOYSA-N 229.921 4.386 50 30 BIGC Cc1c(CCl)noc1-c1ccc(Cl)cc1 87547795 UIWIGHFDQBGQSA-UHFFFAOYSA-N 242.105 4.042 50 30 BIGC CC(C)[C@H](Cl)CC(Cl)(Cl)Cl 90476914 NEPBEPYINQHTKZ-RXMQYKEDSA-N 223.958 4.010 50 30 BIGC Cc1ccc(/C(C#N)=C/c2cccs2)cc1 150328 YKSUJDSTNANXCL-UKTHLTGXSA-N 225.316 4.121 50 30 BIGC C/C(C=O)=C\CC/C(C)=C/CCc1ccoc1 96328608 IZOQNJDUSBFHLG-AANLELRNSA-N 232.323 4.084 50 30 BIGC Cc1c(CBr)ccc2ccccc12 114613989 GANBSOXQWLYXOE-UHFFFAOYSA-N 235.124 4.043 50 30 BIGC