smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCC(=C[C@@H](C)CCC)[N+](=O)[O-] 1885413373 HKJZLPGZWWHRPW-JTQLQIEISA-N 199.294 3.773 5 10 AHBE CCCC(=CC1CCCCC1)[N+](=O)[O-] 1885168007 YJLYKNTVYAHGED-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE Cc1cc2ncccc2c2ccccc12 104685227 HRPZLVUHZXGEMM-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE Cc1cccc2cc3cccnc3cc12 34550070 NKHOUSKLEUCGNP-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE Fc1cnc2ccc3ccccc3c2c1 6118386 QLVVFCDIRRCTND-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE CCCCC(=C[C@H](C)CCC)[N+](=O)[O-] 1885413375 HKJZLPGZWWHRPW-SNVBAGLBSA-N 199.294 3.773 5 10 AHBE c1ccc2cc3ccccc3c-2cc1 104834102 BMZTYILRNHCUBV-UHFFFAOYSA-N 178.234 3.945 5 10 AHBE CCCC(=C[C@H](CC)CCC)[N+](=O)[O-] 2242042193 OVACLWVXURDUMX-SNVBAGLBSA-N 199.294 3.773 5 10 AHBE CCCCC(=C[C@H](C)C(C)C)[N+](=O)[O-] 1885418992 AHJOHXGHZNPNGQ-JTQLQIEISA-N 199.294 3.629 5 10 AHBE CCC(/C=C(/CC(C)C)[N+](=O)[O-])CC 54929728 XXSDBNKWLNOOPP-FLIBITNWSA-N 199.294 3.629 5 10 AHBE CCCC(=CC1(C)CCCC1)[N+](=O)[O-] 1885167516 QWHZZOJHTSPHNL-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE Cc1c2ccccc2cc2ccncc12 34450334 ROYNSUPNOKNKAJ-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE CCCC(=C[C@@H](CC)CCC)[N+](=O)[O-] 2242042192 OVACLWVXURDUMX-JTQLQIEISA-N 199.294 3.773 5 10 AHBE c1ccc2ccc3cccc3c2cc1 205372824 YQKYYGVZDHNULH-UHFFFAOYSA-N 178.234 3.993 5 10 AHBE c1ccc2c(c1)cc1c3c(cccc32)C1 104833271 NHFHYJAEVKHXAU-UHFFFAOYSA-N 190.245 3.897 5 10 AHBE CCCC1(/C=C(\CC)[N+](=O)[O-])CCC1 686922975 YCHRZCMNCCEIDJ-MDZDMXLPSA-N 197.278 3.527 5 10 AHBE Cc1ccc2cc3ccccc3cc2n1 39248597 OVJRUEOEEZLVGO-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE c1ccc2c(c1)c1cccc3ccc2n31 34156270 VAYJLUJYQADPLB-UHFFFAOYSA-N 191.233 3.684 5 10 AHBE CC(=CC1(C)CCCCCC1)[N+](=O)[O-] 1927745938 HSUFKTVSVKWLHZ-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE Cc1cccc2ccc3cccnc3c12 44138538 VONPSEORNTVXQW-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE CCCCCC[N+]1(CC)CCCCC1 1559725 LXQHIUBJRDWKHC-UHFFFAOYSA-N 198.374 3.587 5 10 AHBE Cc1cc2cccnc2c2ccccc12 39219049 ODFBIVRQPJHBPH-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE Fc1cccc2nc3ccccc3cc12 116499226 FVNKQMCPAAGEOO-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE CCC(C=C(CC(C)C)[N+](=O)[O-])CC 1911541184 XXSDBNKWLNOOPP-UHFFFAOYSA-N 199.294 3.629 5 10 AHBE CC(=CC1CCCCCCC1)[N+](=O)[O-] 1927724325 WJRZCDWQZHMJSP-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE CCCC(=C[C@@H](CC)C(C)C)[N+](=O)[O-] 1888325607 UYTSUJGXYWNGRW-SNVBAGLBSA-N 199.294 3.629 5 10 AHBE Fc1ccc2ccc3cccnc3c2c1 5162198 OOQHWHBPBYDOAU-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE CCCC(=C[C@@H](C)CC(C)C)[N+](=O)[O-] 1885165777 DPGVUUCONQSSIY-JTQLQIEISA-N 199.294 3.629 5 10 AHBE CCCCC(=CC(C)(C)CC)[N+](=O)[O-] 1885412639 FJCNTSKINIUCKN-UHFFFAOYSA-N 199.294 3.773 5 10 AHBE CCCC(=CC1(CCC)CC1)[N+](=O)[O-] 1885167643 SHXPMMUPSDSIHO-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE CCCC1(C=C(CC)[N+](=O)[O-])CCC1 1911674900 YCHRZCMNCCEIDJ-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE C[N+](C)(c1ccccc1)c1ccccc1 5723814 MXTMXRYBYWOAGX-UHFFFAOYSA-N 198.289 3.585 5 10 AHBE Cc1ccnc2cc3ccccc3cc12 34497836 IMEXZJCXIUEUSZ-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE Cc1ccc2ccc3cccnc3c2c1 104685232 OGEFNEFEYCQLFY-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE CCCC(=C[C@@H](C)C(C)(C)C)[N+](=O)[O-] 1885166306 ILTQUXDITSDSLB-SECBINFHSA-N 199.294 3.629 5 10 AHBE CC(C)=CCC[C@@H](C)CC=C[N+](=O)[O-] 1951599063 TWOXGTUWFRYXSE-LLVKDONJSA-N 197.278 3.549 5 10 AHBE CCCC(=CC(C)(C)C(C)C)[N+](=O)[O-] 1885165999 GIGHPDQYSWJQBI-UHFFFAOYSA-N 199.294 3.629 5 10 AHBE CCC(=CC1CCCCCC1)[N+](=O)[O-] 1884304718 PAZNPAJIGYFNCA-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE c1ccc2c(c1)cc1ccc3ccc2n31 32299940 MLVYMLQKMCOXSE-UHFFFAOYSA-N 191.233 3.684 5 10 AHBE CCCC(C=C(CC)[N+](=O)[O-])CCC 1956921413 IHDXAJFHRMQCOF-UHFFFAOYSA-N 199.294 3.773 5 10 AHBE Nc1cccc2ccc3ccccc3c12 6118330 AFPNTTFBCMSLLO-UHFFFAOYSA-N 193.249 3.575 5 10 AHBE Cc1cc2ccccc2c2cccnc12 104685237 DAHXQSVVQAIMLW-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE Fc1cccc2c1ccc1cccnc12 5162111 PEDVEHKGBRFGCV-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE CCCC(=C[C@H](C)C(C)(C)C)[N+](=O)[O-] 1885166307 ILTQUXDITSDSLB-VIFPVBQESA-N 199.294 3.629 5 10 AHBE CCC[C@@H](C=C(C(C)C)[N+](=O)[O-])CC 2242040938 ANJYIQAPXLWPIP-JTQLQIEISA-N 199.294 3.629 5 10 AHBE Fc1cccc2ccc3cccnc3c12 39185630 ORCIZEUTITWMSI-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE CCC[C@H](C=C(C(C)C)[N+](=O)[O-])CC 2242040939 ANJYIQAPXLWPIP-SNVBAGLBSA-N 199.294 3.629 5 10 AHBE CCCCC(=CC1(C)CCC1)[N+](=O)[O-] 1885419442 GBXIHZISEXGDFS-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE Cc1cc2cc3ccccc3cc2cn1 32232566 VNYFIMAAUQDNKJ-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE CCCC(=C[C@H](CC)C(C)C)[N+](=O)[O-] 1888325606 UYTSUJGXYWNGRW-JTQLQIEISA-N 199.294 3.629 5 10 AHBE Fc1cccc2ccc3ncccc3c12 5162178 SVLCSORBWPAQML-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE CCCCC(=CC1CCCC1)[N+](=O)[O-] 1885419550 HOQXCTYSNCZANX-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE Nc1cccc2c1ccc1ccccc12 5935236 CXZOCEZMGWOOFD-UHFFFAOYSA-N 193.249 3.575 5 10 AHBE c1cc2cnc3cccc4oc(c1)c2c34 205373601 FFZONLNBFDWYGM-UHFFFAOYSA-N 193.205 3.572 5 10 AHBE CCC[C@@H](C)C=C(CC(C)C)[N+](=O)[O-] 1911630261 ZCEMVFAROPKADX-SNVBAGLBSA-N 199.294 3.629 5 10 AHBE CCCC(=CC1(CC)CCC1)[N+](=O)[O-] 1885166821 MEFRKXZDQDMUHO-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE C[N+]1(C)c2ccccc2-c2ccccc21 2575576 DFNYLCBOICQHOG-UHFFFAOYSA-N 196.273 3.566 5 10 AHBE c1ccc2c3c4c(cccc4cc2c1)C3 136853804 BUMMEUYUOVKHDL-UHFFFAOYSA-N 190.245 3.897 5 10 AHBE Fc1nccc2c1ccc1ccccc12 1934364602 NAJJOFWTIHLGTL-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE Fc1cc2cccnc2c2ccccc12 6117701 CPMBCCFTJUTMRD-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE CCC[C@H](C)C=C(CC(C)C)[N+](=O)[O-] 1911630260 ZCEMVFAROPKADX-JTQLQIEISA-N 199.294 3.629 5 10 AHBE CCCCC(=CC1(CC)CC1)[N+](=O)[O-] 1885420921 ZQLNCDVFUPLRGQ-UHFFFAOYSA-N 197.278 3.527 5 10 AHBE Fc1cccc2c1ccc1ncccc12 5162158 USRBYDPMNTUSMO-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE Cc1cc2ccccc2c2ncccc12 78379880 CDVTXNMBXSNKAI-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE CCCC1(/C=C(/CC)[N+](=O)[O-])CCC1 686922974 YCHRZCMNCCEIDJ-KTKRTIGZSA-N 197.278 3.527 5 10 AHBE C1=CC=CC(=CC=C2C=CC=C2)C=C1 96332059 KIJLBJAMTGNATM-UHFFFAOYSA-N 180.250 3.647 5 10 AHBE Fc1cc2ccccc2c2ncccc12 6118035 SDVWBQUXSOQPJE-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE c1ccc2cc3cccc3cc2cc1 205360795 ANKFFAQPLQMBKL-UHFFFAOYSA-N 178.234 3.993 5 10 AHBE Fc1ccc2ccc3ccccc3c2n1 205316321 QPVYKZMSHLZTEI-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE c1cc2cc3ccc4ccc(cc-2c1)n43 6093724 NCTLVUDKEUVIDI-UHFFFAOYSA-N 191.233 3.635 5 10 AHBE CCCCC(=C[C@@H](C)C(C)C)[N+](=O)[O-] 1885418993 AHJOHXGHZNPNGQ-SNVBAGLBSA-N 199.294 3.629 5 10 AHBE CCC(=CC(CC)(CC)CC)[N+](=O)[O-] 1911619637 YGMYESDKBITDPZ-UHFFFAOYSA-N 199.294 3.773 5 10 AHBE c1cccc2cccccc-2ccc1 205194106 WSAQFOWYQGDUAH-UHFFFAOYSA-N 180.250 3.916 5 10 AHBE c1ccc2c(c1)c1cccc3ccn2c31 30678066 ZXLIDSBHMPQENO-UHFFFAOYSA-N 191.233 3.684 5 10 AHBE CC(C)=CCC[C@H](C)CC=C[N+](=O)[O-] 1951599064 TWOXGTUWFRYXSE-NSHDSACASA-N 197.278 3.549 5 10 AHBE Fc1cnc2c(ccc3ccccc32)c1 6118628 DGXWXKVFHBWVQP-UHFFFAOYSA-N 197.212 3.527 5 10 AHBE Cc1ccc2cc3ncccc3cc2c1 39248598 CMIUVCOVNYDOTI-UHFFFAOYSA-N 193.249 3.696 5 10 AHBE c1ccc2c(c1)ccc1cc3c(cc12)C3 104831155 JDIFGUQCOBOINT-UHFFFAOYSA-N 190.245 3.897 5 10 AHBE CCCCC(=CC(CC)CC)[N+](=O)[O-] 1885420052 NQBRYSUJQYHPFU-UHFFFAOYSA-N 199.294 3.773 5 10 AHBE CCCC(=C[C@H](C)CC(C)C)[N+](=O)[O-] 1885165778 DPGVUUCONQSSIY-SNVBAGLBSA-N 199.294 3.629 5 10 AHBE