smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N=[N+]=NCC[C@H](N)C(=O)O 98208686 ZYCQYIKWMNNPJE-VKHMYHEASA-O 145.142 -0.661 10 1 ABCF in-vitro NC(=O)c1nc[nH]c1NN=NCCO 1857640504 DQQZRIPKVUXNJX-UHFFFAOYSA-N 198.186 -0.720 10 1 ABCF CN(CCO)/[N+]([O-])=N\O 29059681 FNJZPOYKLODHKV-GQCTYLIASA-N 135.123 -0.823 10 1 ABCF O=C1N[C@H](C(=O)O)C[C@H](C=S)N1 36144350 FOBLKCVVVFYDNB-DMTCNVIQSA-N 188.208 -0.489 10 1 ABCF CN(C)C=[N+]=[N-] 5808709 MMJYLJKGUBUPHI-UHFFFAOYSA-N 85.110 -0.194 10 1 ABCF CCCC[C@H](O)C(=O)C(=O)CO 169722264 PCXAHGVMFUUSER-LURJTMIESA-N 174.196 -0.332 10 1 ABCF C[C@@H]1C(=O)C(=O)[C@@H]2O[C@@H]2C1=O 100383893 NYFMSQHOGRWGFD-XBRQALLMSA-N 154.121 -0.889 10 1 ABCF CCC[C@@H](O)C(=O)C(=O)CO 169722261 ZKRXUBNSGIKPGJ-RXMQYKEDSA-N 160.169 -0.722 10 1 ABCF CCC[C@H](O)C(=O)C(=O)CO 169722262 ZKRXUBNSGIKPGJ-YFKPBYRVSA-N 160.169 -0.722 10 1 ABCF COCCOC(=O)C(C)=[N+]=[N-] 5541765 XUARVATXCDKGCS-UHFFFAOYSA-N 158.157 -0.133 10 1 ABCF [O-]/[N+](=N/O)N1CCC[C@@H]1CO 72141503 XXQFSNUWMCQUBN-KITRQZPWSA-N 161.161 -0.290 10 1 ABCF C[C@H]1C(=O)C(=O)[C@@H]2O[C@@H]2C1=O 100383889 NYFMSQHOGRWGFD-OOVQLBIQSA-N 154.121 -0.889 10 1 ABCF C[C@H](CO)[N+]([O-])=NO 2356384007 IDWDQTUMRSGLSV-GSVOUGTGSA-N 120.108 -0.281 10 1 ABCF CC(=O)N/C=C1\C(=O)NC(=O)N=C1O 96930168 IHFPTLWMIKIYEA-UHFFFAOYSA-N 197.150 -0.787 10 1 ABCF [O-]/[N+](=N\O)N1CCC(O)CC1 1857621950 ADIHKCINMXFMGP-VURMDHGXSA-N 161.161 -0.290 10 1 ABCF [N-]=[N+]=NC[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O 1772640988 MLBASJZKXPICKS-SOWDYBQPSA-N 199.166 -0.260 10 1 ABCF O=C1N[C@H](C=S)C[C@@H](C(=O)O)N1 169712469 FOBLKCVVVFYDNB-IMJSIDKUSA-N 188.208 -0.489 10 1 ABCF O=C1N[C@H](C=S)C[C@H](C(=O)O)N1 169712470 FOBLKCVVVFYDNB-IUYQGCFVSA-N 188.208 -0.489 10 1 ABCF CN=[S@](C)(O)=CCN 957902483 SSOAISUOTXOTGF-MRVPVSSYSA-N 136.220 -0.183 10 1 ABCF [O-]/[N+](=N\O)N1CCC[C@H]1CO 40880368 XXQFSNUWMCQUBN-JCVXODEMSA-N 161.161 -0.290 10 1 ABCF NC(N)C=S 196760870 OUFBGRHYJFMGMP-UHFFFAOYSA-N 90.151 -0.770 10 1 ABCF CC(=O)NC=C1C=C(CO)OC1=O 2356792947 KCSQQVHGNIDEKS-UHFFFAOYSA-N 183.163 -0.561 10 1 ABCF CO/N=[N+](\[O-])N(C)C[C@H](C)O 13901631 JSDRYFBOLCZVSU-JCVXODEMSA-N 163.177 -0.262 10 1 ABCF O=C1N[C@@H](C=S)C[C@H](C(=O)O)N1 36144348 FOBLKCVVVFYDNB-QWWZWVQMSA-N 188.208 -0.489 10 1 ABCF CN(C)/[N+]([O-])=N/O 28477955 YBXLZPKLTJPBNV-HYXAFXHYSA-N 105.097 -0.185 10 1 ABCF O=C1CC(=O)c2[nH]c(=O)ccc2C1=O 169700578 FAOCWDDGFFEGHW-UHFFFAOYSA-N 191.142 -0.287 10 1 ABCF C=c1cc(O)c(O)cc1=C 169721769 SOHGLSFJXTYXLQ-UHFFFAOYSA-N 136.150 -0.082 10 1 ABCF CO/N=[N+](\[O-])N(C)C[C@@H](C)O 1535787 JSDRYFBOLCZVSU-JVMJCINISA-N 163.177 -0.262 10 1 ABCF CCOC(=O)[C@@H](N)CCC(=O)C=[N+]=[N-] 1772593134 MEXWEILQXYHQKG-ZETCQYMHSA-N 199.210 -0.473 10 1 ABCF C[N+]([O-])=NCO 2356329333 BJNBRIBHKLJMAG-UHFFFAOYSA-N 90.082 -0.472 10 1 ABCF CNCC(O)(O)c1ccc(O)c(O)c1 95909342 PWHKLFSRFGOVEY-UHFFFAOYSA-N 199.206 -0.545 10 1 ABCF biogenic,in-vitro CN(CCO)/[N+]([O-])=N/O 101150255 FNJZPOYKLODHKV-XQRVVYSFSA-N 135.123 -0.823 10 1 ABCF COc1cc(C(N)=O)c(N)c(O)c1O 2356533750 RFOZJQFBSZRMKZ-UHFFFAOYSA-N 198.178 -0.213 10 1 ABCF CC(=O)C(=[N+]=[N-])C(=O)N1CCOC1=O 5940870 WHKYTJCDHGJQQL-UHFFFAOYSA-N 197.150 -0.775 10 1 ABCF CN=[S@@](C)(O)=CCN 957902492 SSOAISUOTXOTGF-QMMMGPOBSA-N 136.220 -0.183 10 1 ABCF CNC(=O)NC(=N)NCCN=[N+]=[N-] 473114724 PGMOUTJVHZSDSW-UHFFFAOYSA-N 185.191 -0.250 10 1 ABCF Oc1cc2c3c(c1O)N=CC=3CCN=2 2356343188 LQWJMBUZIZJYQC-UHFFFAOYSA-N 188.186 -0.012 10 1 ABCF CC(=O)C(=O)CCCNC(=N)N 238772787 DAROIJWZSFWXKP-UHFFFAOYSA-N 171.200 -0.592 10 1 ABCF N=[N+]=N[C@@H]1CN[C@H](C(=O)O)C1 98207764 QHXBBWVACLXCJH-IMJSIDKUSA-O 157.153 -0.648 10 1 ABCF in-vitro CCCNc1nnc2nncn2n1 653826074 HSYZPKKWMREOKZ-UHFFFAOYSA-N 179.187 -0.264 10 1 ABCF N=NCC(=O)CC[C@H](N)C(=O)O 44003955 CKRLZVNSTCQAJW-YFKPBYRVSA-N 173.172 -0.221 10 1 ABCF in-vitro CCCC[C@@H](O)C(=O)C(=O)CO 169722263 PCXAHGVMFUUSER-ZCFIWIBFSA-N 174.196 -0.332 10 1 ABCF CC(=[N+]=[N-])C(=O)CC[C@H](N)C(=O)O 26718830 XFIYHMCGBHYLQG-YFKPBYRVSA-N 185.183 -0.562 10 1 ABCF C[C@@H](CO)[N+]([O-])=NO 2356384008 IDWDQTUMRSGLSV-VKHMYHEASA-N 120.108 -0.281 10 1 ABCF C[C@@H](CO)/[N+]([O-])=N\O 85596018 IDWDQTUMRSGLSV-QXLVYCLISA-N 120.108 -0.281 10 1 ABCF