smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1CCCc2ccc3ccc4ccccc4c3c21 888086661 YFLYCSZMWRKICT-UHFFFAOYSA-N 246.309 4.512 5 10 BJBE in-vitro CCCCC(=C[C@H]1CCCC[C@H]1CC)[N+](=O)[O-] 2009770086 PGRIZHKQJAHSNR-CHWSQXEVSA-N 239.359 4.554 5 10 BJBE CCCC[N+](CCC)(CCCC)CCCC 33800193 OTMZBTFLNZOUEP-UHFFFAOYSA-N 228.444 4.614 5 10 BJBE CCCCC(=CC1(C)CCCCCC1)[N+](=O)[O-] 2009768016 HVSCDVYAMNDCBB-UHFFFAOYSA-N 239.359 4.698 5 10 BJBE C1=Cc2cc3ccc4ccccc4c3cc2CC1 138200128 CATLFKJMIAQVIW-UHFFFAOYSA-N 230.310 4.952 5 10 BJBE in-vitro c1ccc2c(c1)[nH]c1c3ccsc3ccc21 29468011 DLYCQVMEMCMHQL-UHFFFAOYSA-N 223.300 4.536 5 10 BJBE Clc1cc2cccnc2c2c(Cl)cccc12 230483971 VCHUORYHQQVUEZ-UHFFFAOYSA-N 248.112 4.695 5 10 BJBE CC[C@@](C)(N)c1ccc2c(ccc3ccccc32)c1 725443532 QJBNQBBDFAAQEB-GOSISDBHSA-N 249.357 4.577 5 10 BJBE Cc1ccc(C)c2cc3ccccc3cc12 2556272 VQBRTNVYEIZVMP-UHFFFAOYSA-N 206.288 4.610 5 10 BJBE CC[C@H](C)c1c2ccccc2nc2ccccc12 5140106 MRYYFPPVXRJPAN-LBPRGKRZSA-N 235.330 4.902 5 10 BJBE O=Nc1ccc2ccc3cccc4ccc1c2c34 6094814 KRCPDXFCTQIOPS-UHFFFAOYSA-N 231.254 4.982 5 10 BJBE CC(C)CC(=CC1(C)CCCCCC1)[N+](=O)[O-] 1911645970 ILYLGCFNDDIHRM-UHFFFAOYSA-N 239.359 4.554 5 10 BJBE Clc1c(Cl)c2cccnc2c2ccccc12 309199639 MWHHYHHPUCRHPN-UHFFFAOYSA-N 248.112 4.695 5 10 BJBE CCCCC(=C[C@@H]1CCCC[C@H]1CC)[N+](=O)[O-] 2009770087 PGRIZHKQJAHSNR-OLZOCXBDSA-N 239.359 4.554 5 10 BJBE Nc1ccc2ccc3c4ccccc4ccc3c2c1 5162900 YPYPZUAPSWHSPZ-UHFFFAOYSA-N 243.309 4.728 5 10 BJBE CC[C@](C)(N)c1ccc2cc3ccccc3cc2c1 725396801 FLDGCQSRMFVHDX-SFHVURJKSA-N 249.357 4.577 5 10 BJBE CCCCCC[N+](CC)(CC)Cc1ccccc1 200802693 NHOBJHWGKIHSIS-UHFFFAOYSA-N 248.434 4.624 5 10 BJBE Clc1cnc2c(ccc3ccccc32)c1Cl 157002019 CSCPBRUQFFBAJO-UHFFFAOYSA-N 248.112 4.695 5 10 BJBE C=Cc1cc2c(ccc3c(C)c(O)ccc32)cc1C 144165950 ZUJPWASMQHMHLE-UHFFFAOYSA-N 248.325 4.958 5 10 BJBE c1ccc2c(c1)[nH]c1sc3ccccc3c12 34153390 DVNNRPLOAGHQCF-UHFFFAOYSA-N 223.300 4.536 5 10 BJBE Cc1ccc2c(ccc3c(C)ccc(C)c32)c1 114185430 YAZXPONGWOQZON-UHFFFAOYSA-N 220.315 4.918 5 10 BJBE c1ccc2c(c1)ccc1c3c(ccc12)CCCC3 90755163 YMLBMIKSAYQNNI-UHFFFAOYSA-N 232.326 4.872 5 10 BJBE Cc1c2ccccc2pc2ccccc12 111345265 BXPBJWHVMRQMSG-UHFFFAOYSA-N 210.216 4.882 5 10 BJBE c1ccc2c(c1)sc1ccc3cc[nH]c3c12 141133736 QZSOEOINMAIQSE-UHFFFAOYSA-N 223.300 4.536 5 10 BJBE CCCCC(=CC1CCC(C)(C)CC1)[N+](=O)[O-] 2009770567 JSPKHJAVWAOMRD-UHFFFAOYSA-N 239.359 4.554 5 10 BJBE c1ccc2c3csc4ccccc4c-3nc2c1 2040910 LVRMUSVWQJOVKM-UHFFFAOYSA-N 235.311 4.554 5 10 BJBE S=c1c2ccccc2[nH]c2cc(Cl)ccc12 196310353 LNUBUQRMQOJLIL-UHFFFAOYSA-N 245.734 4.704 5 10 BJBE c1ccc2c(c1)ccc1c2ccc2ncsc21 5935235 OUXFGDZJCPQYRY-UHFFFAOYSA-N 235.311 4.603 5 10 BJBE CCC[C@@H](N)c1c2ccccc2cc2ccccc12 83230204 LAQAVZATHYOUFU-QGZVFWFLSA-N 249.357 4.793 5 10 BJBE C1=Cc2c(ccc3c2ccc2ccccc23)CC1 95818217 TVOQZJIIVKIKQU-UHFFFAOYSA-N 230.310 4.952 5 10 BJBE Cc1c2ccccc2c2c3c(cccc13)C=C2 90375875 XIHBIKWZKWLRQI-UHFFFAOYSA-N 216.283 4.785 5 10 BJBE CCCCC(=C[C@@H]1CCC[C@@H](CC)C1)[N+](=O)[O-] 2009767615 GHTYWYSNOGZDBG-CHWSQXEVSA-N 239.359 4.554 5 10 BJBE c1cc2csc3ccc4scc1c4c23 137104200 WFNRIUVUCUPRME-UHFFFAOYSA-N 214.314 4.707 5 10 BJBE Cc1cc2ccc3cccc4sc(c1)c2c34 39402268 QSXSICMGBGHXOK-UHFFFAOYSA-N 222.312 4.954 5 10 BJBE O=C1CCCc2ccc3c(ccc4ccccc43)c21 196439193 OAVOFZMFEVVICT-UHFFFAOYSA-N 246.309 4.512 5 10 BJBE CCC[C@H](N)c1c2ccccc2cc2ccccc12 83230202 LAQAVZATHYOUFU-KRWDZBQOSA-N 249.357 4.793 5 10 BJBE Cc1ccc2sc3cccc4ccc1c2c43 39402269 OMUSOOJTHCVJNY-UHFFFAOYSA-N 222.312 4.954 5 10 BJBE Cc1cc2ccc3ccccc3c2cc1C 90377097 QVRDLHPBZKOROD-UHFFFAOYSA-N 206.288 4.610 5 10 BJBE CCCCC(=CC1CCC(CC)CC1)[N+](=O)[O-] 2009773241 QFEIEBYXFHUKEY-UHFFFAOYSA-N 239.359 4.554 5 10 BJBE c1cc2ccc3ccc4c5c(cc(c1)c2c35)CC4 70647192 LEYRJZXFRUAKLV-UHFFFAOYSA-N 228.294 4.683 5 10 BJBE in-vitro CC(C)CC(=CC1CCCCCCC1)[N+](=O)[O-] 1890047694 WHYJGYYLFZNOLG-UHFFFAOYSA-N 239.359 4.554 5 10 BJBE CCC[N+](CCC)(CCC(C)C)CCC(C)C 642813985 JZLUQJFDOGHRPR-UHFFFAOYSA-N 242.471 4.715 5 10 BJBE CCCCC(=C[C@H](C)C1CCCCC1)[N+](=O)[O-] 2009775646 ZGRJZTOENJYOTC-LBPRGKRZSA-N 239.359 4.554 5 10 BJBE CCCC[N+](CCC)(CCC)Cc1ccccc1 207676781 IAEVNJOQYMTUEV-UHFFFAOYSA-N 248.434 4.624 5 10 BJBE Cc1cccc2c(C)c3ccccc3cc12 139635549 HFQPYVXUNVQFSD-UHFFFAOYSA-N 206.288 4.610 5 10 BJBE Cc1nc2c(ccc3ccccc32)c(Cl)c1C 37947781 ZGBVKLSZLXCLSS-UHFFFAOYSA-N 241.721 4.658 5 10 BJBE Cc1cccc2nc3c(ccc4ccccc43)cc12 5782752 YZUYUDXHUYPYGT-UHFFFAOYSA-N 243.309 4.850 5 10 BJBE Oc1cccc2ccc3ccc4ccccc4c3c12 1632846 XTPJJWPXQDJTPH-UHFFFAOYSA-N 244.293 4.852 5 10 BJBE biogenic,in-vitro Oc1cccc2ccc3cc4ccccc4cc3c12 6118919 PBPCCBLJHAAYFD-UHFFFAOYSA-N 244.293 4.852 5 10 BJBE biogenic O=C1CCCc2cc3ccc4ccccc4c3cc21 196013477 JHIPBSSFIDSOLD-UHFFFAOYSA-N 246.309 4.512 5 10 BJBE in-vitro CCCC[N+](CC)(CCCC)Cc1ccccc1 164629284 JARXMPNWSRDOGR-UHFFFAOYSA-N 248.434 4.624 5 10 BJBE Oc1ccc2c(ccc3ccc4ccccc4c32)c1 5064428 QFFZIWXRRBPSQE-UHFFFAOYSA-N 244.293 4.852 5 10 BJBE biogenic,in-vitro c1cc2scc3ccc4scc1c4c32 137329679 CDGIRKSAHOLMFM-UHFFFAOYSA-N 214.314 4.707 5 10 BJBE Clc1cccc2c1c(Cl)cc1cccnc12 309152726 ZPLCBFNJJNKWER-UHFFFAOYSA-N 248.112 4.695 5 10 BJBE CCCCC(=C[C@@H]1CCC[C@H](CC)C1)[N+](=O)[O-] 2009767619 GHTYWYSNOGZDBG-QWHCGFSZSA-N 239.359 4.554 5 10 BJBE Cc1cc(C)c2c(ccc3ccccc32)c1C 2015301 QADBXFVBJIVDGK-UHFFFAOYSA-N 220.315 4.918 5 10 BJBE S=c1c2ccccc2[nH]c2ccc(Cl)cc12 39629192 DIVFAJFTZUFQQM-UHFFFAOYSA-N 245.734 4.704 5 10 BJBE CCCCC(=C[C@H]1CCCC(C)(C)C1)[N+](=O)[O-] 2009772868 PQKMZJFIHHRYFW-GFCCVEGCSA-N 239.359 4.554 5 10 BJBE Clc1cccc2ccc3ccccc3c12 105289269 SDUAXSKHZIJCSC-UHFFFAOYSA-N 212.679 4.646 5 10 BJBE CCCCC(=CC(CC)(CC)CC)[N+](=O)[O-] 1984732910 XMCMXWITGRBOHO-UHFFFAOYSA-N 227.348 4.554 5 10 BJBE CCCCC(=Cc1ccccc1C(C)C)[N+](=O)[O-] 2059471582 BQEUTNJXQVWOTF-UHFFFAOYSA-N 247.338 4.618 5 10 BJBE Cc1cccc2cc3ccccc3c(C)c12 96347819 CKZCNFPQIPSSAW-UHFFFAOYSA-N 206.288 4.610 5 10 BJBE c1ccc2c3csc4sccc4c-3nc2c1 78469980 XHRKFIDEITYQBT-UHFFFAOYSA-N 241.340 4.616 5 10 BJBE Cc1cccc2cc3cccc(C)c3c(C)c12 200865155 ZSENAIKMUOJESY-UHFFFAOYSA-N 220.315 4.918 5 10 BJBE Cc1ccc2nc3cc(C)c(C)cc3c(C)c2c1 5331001 XEEGZJDYNGZXHD-UHFFFAOYSA-N 235.330 4.622 5 10 BJBE CCCC(=CC(C)(C)C1CCCCC1)[N+](=O)[O-] 2008989338 XVHREVRIGJILKF-UHFFFAOYSA-N 239.359 4.554 5 10 BJBE Oc1ccc2cc3c(ccc4ccccc43)cc2c1 136020721 RSPOTBWXQUBAQH-UHFFFAOYSA-N 244.293 4.852 5 10 BJBE CCCC(C=C(c1ccccc1)[N+](=O)[O-])CCC 2052174481 FXKDYSRYPFAIJY-UHFFFAOYSA-N 247.338 4.521 5 10 BJBE CCCCC(=CC1CCCCCCC1)[N+](=O)[O-] 2009775188 WPULNIIDFNVWHC-UHFFFAOYSA-N 239.359 4.698 5 10 BJBE Nc1cccc2ccc3c4ccccc4ccc3c12 5162899 ZYNJALWKVPXRIO-UHFFFAOYSA-N 243.309 4.728 5 10 BJBE O=C1CCCc2c1ccc1ccc3ccccc3c21 1632854 GFSUQFDLCFVEAF-UHFFFAOYSA-N 246.309 4.512 5 10 BJBE Cc1cccc2cc3cccc(C)c3cc12 138301157 WAPSEVALXZJQLL-UHFFFAOYSA-N 206.288 4.610 5 10 BJBE c1ccc2ccc3ccc4ccc(c1)c2c43 104824650 NIALEBRUYGMNAY-UHFFFAOYSA-N 202.256 4.584 5 10 BJBE Cc1ccc2c(ccc3cccc(C)c32)c1 90397188 ANBPQRLLOPVKIG-UHFFFAOYSA-N 206.288 4.610 5 10 BJBE CCC(C=C(c1ccccc1)[N+](=O)[O-])(CC)CC 1912085611 LPXDBOGDCFMPAM-UHFFFAOYSA-N 247.338 4.521 5 10 BJBE CCCCC(=C[C@@H]1CCCC(C)(C)C1)[N+](=O)[O-] 2009772869 PQKMZJFIHHRYFW-LBPRGKRZSA-N 239.359 4.554 5 10 BJBE CCCCC(=C[C@H]1CCC[C@@H](CC)C1)[N+](=O)[O-] 2009767617 GHTYWYSNOGZDBG-OLZOCXBDSA-N 239.359 4.554 5 10 BJBE CC[C@@H](C)c1c2ccccc2nc2ccccc12 5140001 MRYYFPPVXRJPAN-GFCCVEGCSA-N 235.330 4.902 5 10 BJBE C1=Cc2c(c3ccccc3c3ccccc23)CC1 95863850 KUAFOUVGEDCTEN-UHFFFAOYSA-N 230.310 4.952 5 10 BJBE CCn1c2ccccc2c2cc3ccccc3cc21 5328035 YDICCZGMUKNELM-UHFFFAOYSA-N 245.325 4.968 5 10 BJBE CCc1cc(Cl)c2ccc3ccccc3c2n1 36912922 MXNJKMOZNASLGH-UHFFFAOYSA-N 241.721 4.604 5 10 BJBE Cc1ccc2c(Cl)c3cccc(C)c3nc2c1 196279994 PQPYOWFULQNLGC-UHFFFAOYSA-N 241.721 4.658 5 10 BJBE Cn1c2ccccc2c2cc3sccc3cc21 5331208 NVANIDKFQRFQQR-UHFFFAOYSA-N 237.327 4.546 5 10 BJBE CCCCC(=CC(CCC)CCC)[N+](=O)[O-] 1984736377 SCZRREOVZYEWHZ-UHFFFAOYSA-N 227.348 4.554 5 10 BJBE Cc1ccc2ccc3cccc4sc1c2c34 39402267 RKOFHWLPMNFYMS-UHFFFAOYSA-N 222.312 4.954 5 10 BJBE CCCCC(=C[C@@H]1CCCC[C@@H]1CC)[N+](=O)[O-] 2009770089 PGRIZHKQJAHSNR-STQMWFEESA-N 239.359 4.554 5 10 BJBE Cc1ccc2c(C)c3cc(C)ccc3cc2c1 200887502 YJIDPNWQFFOMRP-UHFFFAOYSA-N 220.315 4.918 5 10 BJBE CCCCCC[N+](CCC)(CCC)CCC 60239228 UBPYJORUAYZUOF-UHFFFAOYSA-N 228.444 4.614 5 10 BJBE c1ccc2c(c1)ncc1sc3sccc3c12 34539478 RRSCAOMZLMWDBK-UHFFFAOYSA-N 241.340 4.664 5 10 BJBE CCCCC(=CC(C)(C)C1CCCC1)[N+](=O)[O-] 2009769038 FBUBFZITSUIPGO-UHFFFAOYSA-N 239.359 4.554 5 10 BJBE CC[C@@](C)(N)c1ccc2cc3ccccc3cc2c1 725396800 FLDGCQSRMFVHDX-GOSISDBHSA-N 249.357 4.577 5 10 BJBE c1ccc2c(c1)cnc1c2ccc2ccsc21 5162920 VIVNSQQHUAADOE-UHFFFAOYSA-N 235.311 4.603 5 10 BJBE CCCCC(=C[C@@H](C)C1CCCCC1)[N+](=O)[O-] 2009775644 ZGRJZTOENJYOTC-GFCCVEGCSA-N 239.359 4.554 5 10 BJBE CCc1cccc2cc3ccccc3cc12 113969132 GUPIKZAAELPHQW-UHFFFAOYSA-N 206.288 4.555 5 10 BJBE CC(=O)c1ccc2c(C)c3ccccc3c(C)c2c1 114951996 VLHMMJXEVIEYHI-UHFFFAOYSA-N 248.325 4.812 5 10 BJBE CCCCCCCCCCCCC[N+](=O)[O-] 115273699 OVJFXQPAVMVKOV-UHFFFAOYSA-N 229.364 4.574 5 10 BJBE CC[C@](C)(N)c1ccc2c(ccc3ccccc32)c1 725443533 QJBNQBBDFAAQEB-SFHVURJKSA-N 249.357 4.577 5 10 BJBE O=C1CCCc2c1ccc1cc3ccccc3cc21 196013396 YOMOSCDQUZIDCM-UHFFFAOYSA-N 246.309 4.512 5 10 BJBE in-vitro CCc1cc2ccc3ccccc3c2nc1Cl 104186303 DAMGLTIAMPSHJF-UHFFFAOYSA-N 241.721 4.604 5 10 BJBE CCCCC(=Cc1ccc(C(C)C)cc1)[N+](=O)[O-] 2059465467 XVJSVDCKSKFZDY-UHFFFAOYSA-N 247.338 4.618 5 10 BJBE c1ccc2c(c1)ncc1sc3ccsc3c12 34257116 CTOCQIZTIIVCSY-UHFFFAOYSA-N 241.340 4.664 5 10 BJBE CCCCC(=C[C@H]1CCCC[C@@H]1CC)[N+](=O)[O-] 2009770088 PGRIZHKQJAHSNR-QWHCGFSZSA-N 239.359 4.554 5 10 BJBE CCCC[N+](CCCC)(CC(C)C)CC(C)C 199777082 TYTHKSUXIUDWNI-UHFFFAOYSA-N 242.471 4.715 5 10 BJBE CCCCC(=C[C@H]1CCC[C@H](CC)C1)[N+](=O)[O-] 2009767620 GHTYWYSNOGZDBG-STQMWFEESA-N 239.359 4.554 5 10 BJBE c1cc2ccc3cccc4sc(c1)c2c34 2034312 VFUBXBLVICASPS-UHFFFAOYSA-N 208.285 4.646 5 10 BJBE Cc1cc2cccc3sc4cccc1c4c23 39402271 KHFJUTJLIOGQIT-UHFFFAOYSA-N 222.312 4.954 5 10 BJBE