smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1cc2cc(O)c(O)cc2oc1=O 13350988 FCMAREFEGLSEKD-UHFFFAOYSA-N 193.158 0.786 10 1 ACCF CC1=CC[C@@H]2C(=CO)C(=O)O[C@H](O)[C@H]12 2356423426 ZCYFTOPOEYDXAI-YNEQXMIYSA-N 196.202 0.886 10 1 ACCF O=C1CC(=O)c2c(O)cccc2C1=O 169686881 XCLQMQHPVWZZNO-UHFFFAOYSA-N 190.154 0.730 10 1 ACCF CC1=CC[C@@H]2C(=CO)C(=O)O[C@H](O)[C@@H]12 2356423425 ZCYFTOPOEYDXAI-PMVVWTBXSA-N 196.202 0.886 10 1 ACCF [N-]=[N+]=NCCN1CC[C@H](O)CCC1=O 15937228 ROWKAOXOHXIRPY-SSDOTTSWSA-N 198.226 0.670 10 3 ACCF C=[S@@](C)(=O)Nc1ccc(N)cc1 221050550 RGBUCUBSNVFOPK-LBPRGKRZSA-N 184.264 0.942 10 1 ACCF O=C1c2cc(O)c(O)cc2OC[C@@H]1O 95910590 ZKPUHACIYMRLNE-ZETCQYMHSA-N 196.158 0.034 10 1 ACCF biogenic,in-vitro CCN(CC)/[N+]([O-])=N/OCOC 1535783 MOBRKEKGWCQYHC-CLFYSBASSA-N 177.204 0.741 10 1 ACCF CN(N)/N=N/c1nc[nH]c1[N+](=O)[O-] 5502623 BOUBJXIHHJMQCX-CMDGGOBGSA-N 185.147 0.122 10 1 ACCF Nc1cccc2c1C(=O)[C@H]1O[C@@H]1C2=O 169329557 UQQLZILESHAPKL-NXEZZACHSA-N 189.170 0.415 10 1 ACCF O=C(O)c1cc(O)c(O)c(CCO)c1 95911406 LVMCCGNRGCWDBI-UHFFFAOYSA-N 198.174 0.331 10 1 ACCF biogenic,in-vitro CONCc1cc(O)c(O)cc1O 261086463 CQUMWJONWYEBHF-UHFFFAOYSA-N 185.179 0.454 10 1 ACCF O=C1NCc2c(O)cc(O)cc21 205372443 PEXQCRHMVUGFFA-UHFFFAOYSA-N 165.148 0.341 10 1 ACCF CN1CCC(=O)N(CCN=[N+]=[N-])CC1 12474718 OWFJLWMJUFMQCM-UHFFFAOYSA-N 197.242 0.461 10 3 ACCF CC1=CC[C@@H]2C(=CO)C(=O)O[C@@H](O)[C@H]12 2356423423 ZCYFTOPOEYDXAI-GTNGPMTGSA-N 196.202 0.886 10 1 ACCF N[C@H](N=O)c1ccc(O)c(O)c1 957756586 BPCYVSIYUDWWIG-SSDOTTSWSA-N 168.152 0.822 10 1 ACCF N[C@@H](N=O)c1ccc(O)c(O)c1 957756587 BPCYVSIYUDWWIG-ZETCQYMHSA-N 168.152 0.822 10 1 ACCF O=C1C(=O)c2ccccc2[C@H](O)C1=O 169692363 IUQUPUPDITWSAP-ZETCQYMHSA-N 190.154 0.055 10 1 ACCF CCCN(CCCN)/[N+]([O-])=N\O 43919189 QODRTFHTYGHQMT-CSKARUKUSA-N 176.220 0.314 10 1 ACCF O=C1c2cc(O)c(O)cc2OC[C@H]1O 2356383085 ZKPUHACIYMRLNE-SSDOTTSWSA-N 196.158 0.034 10 1 ACCF [O-]/[N+](=N\O)N1CCCCC1 29127540 OWKWEHJQUMVMIN-VURMDHGXSA-N 145.162 0.739 10 1 ACCF [N]=N/N=N/N=N 263614823 VYMXIGOKPFJPDN-MHVOKHOWSA-N 85.050 0.552 10 1 ACCF in-vitro NC(=O)[C@H]1Cc2cc3c(cc21)OCO3 1859913 JFICWBJQMVMQJL-ZETCQYMHSA-N 191.186 0.540 10 1 ACCF C[n+]1ccc(C2=CCNC2)cc1 28873883 SLGDWRBUCQPWRT-UHFFFAOYSA-N 161.228 0.498 10 1 ACCF Nc1ccc(C[C@H](N)N=O)cc1 957756600 CNQZTKXDMMGOBM-MRVPVSSYSA-N 165.196 0.863 10 1 ACCF Oc1cc2c(c(O)c1O)[C@@H](O)OC2 14492101 OVVDPZUYOJAABG-QMMMGPOBSA-N 184.147 0.325 10 1 ACCF C[N+](=N)[O-] 100507078 HRDGEWPVEIMFFY-UHFFFAOYSA-N 60.056 0.157 10 1 ACCF CN(NO)c1ccc(O)c(O)c1 64539501 JTCZUDNQJWPHKZ-UHFFFAOYSA-N 170.168 0.428 10 1 ACCF [N-]=[N+]=CC(=O)OCCCN=[N+]=[N-] 5541780 APNJBFSFTDQQJI-UHFFFAOYSA-N 169.144 0.531 10 1 ACCF CC1=CC[C@@H]2C(=CO)C(=O)O[C@@H](O)[C@@H]12 2356423424 ZCYFTOPOEYDXAI-KDILMLJESA-N 196.202 0.886 10 1 ACCF O=C(O)[C@@H]1Cc2ccc(O)c(O)c2N1 2356341704 UWNLJKUYOTWKRN-YFKPBYRVSA-N 195.174 0.519 10 1 ACCF CNC1Cc2cc(O)c(O)cc2C1 29230776 FJENNFNCGQZHSM-UHFFFAOYSA-N 179.219 0.784 10 1 ACCF CN(CCc1ccccn1)/[N+]([O-])=N/O 1623899 PKFIIXBDFFTXKR-BENRWUELSA-N 196.210 0.823 10 1 ACCF OCCNc1ccc(O)c(O)c1 84403373 NHDUXHMQRSBSKI-UHFFFAOYSA-N 169.180 0.502 10 1 ACCF Nc1cccc2c1C(=O)[C@H]1O[C@H]1C2=O 169329562 UQQLZILESHAPKL-VHSXEESVSA-N 189.170 0.415 10 1 ACCF O=C1CC(=O)c2cccc(O)c2C1=O 169692264 XXROUGFJBUMDOB-UHFFFAOYSA-N 190.154 0.730 10 1 ACCF N=C(N)NC=Cc1ccc(O)c(O)c1 2356428577 QASQNKBXRDUNSE-UHFFFAOYSA-N 193.206 0.552 10 1 ACCF CNC(=O)CCc1ccc(O)c(O)c1 140945281 JVUOHGAGHQZZJW-UHFFFAOYSA-N 195.218 0.776 10 1 ACCF CO/N=[N+](\[O-])NC(C)C 1633548 ABPPGZXBYYLLGF-UHFFFAOYSA-N 133.151 0.423 10 1 ACCF O=C1C(=O)c2ccccc2[C@@H](O)C1=O 169692364 IUQUPUPDITWSAP-SSDOTTSWSA-N 190.154 0.055 10 1 ACCF CN[C@H](C(=O)O)c1ccc(O)c(O)c1 98207751 PGFNASLHURMLBI-QMMMGPOBSA-N 197.190 0.443 10 1 ACCF in-vitro NC(=O)[C@@H]1Cc2cc3c(cc21)OCO3 3597183 JFICWBJQMVMQJL-SSDOTTSWSA-N 191.186 0.540 10 1 ACCF O=C(O)[C@H]1Cc2ccc(O)c(O)c2N1 2356341703 UWNLJKUYOTWKRN-RXMQYKEDSA-N 195.174 0.519 10 1 ACCF C=[S@](C)(=O)Nc1ccc(N)cc1 221050495 RGBUCUBSNVFOPK-GFCCVEGCSA-N 184.264 0.942 10 1 ACCF CCO/N=[N+](\[O-])N1CCCC1 39017377 WSEVUUHCTCVKLI-CLFYSBASSA-N 159.189 0.911 10 1 ACCF [N-]=[N+]=NCC(=O)NCCCCN 263621041 SISZTIABCFMEIA-UHFFFAOYSA-N 171.204 0.152 10 1 ACCF in-vitro CCCCC[C@@H](O)C(=O)C(=O)CO 169722265 QNFLASPZEBYITM-SSDOTTSWSA-N 188.223 0.058 10 1 ACCF O=[N+]([O-])OCCc1ccc(O)c(O)c1 1911581083 DWIFZTUYOUJDQR-UHFFFAOYSA-N 199.162 0.849 10 1 ACCF Nc1ccc(C[C@@H](N)N=O)cc1 957756601 CNQZTKXDMMGOBM-QMMMGPOBSA-N 165.196 0.863 10 1 ACCF N=C1C=C(N)c2ccc(O)nc2C1=O 103941691 QCMYHYNNWFTZEU-UHFFFAOYSA-N 189.174 0.303 10 1 ACCF NC(=O)c1nc[nH]c1NN=NC1CC1 1857754439 LDDQHXPIWBAANJ-UHFFFAOYSA-N 194.198 0.450 10 1 ACCF CNCCCCN(C)/[N+]([O-])=N\O 5721839 MYODPENWVHJVIH-CSKARUKUSA-N 176.220 0.185 10 1 ACCF [N-]=[N+]=NCCCC[C@H](N)CO 58631553 RZPRHTBHWVNFLM-LURJTMIESA-N 158.205 0.787 10 1 ACCF in-vitro C[C@H](C=S=O)[C@H](C)C=S=O 15119535 RUYPPTVRJRANOX-PHDIDXHHSA-N 178.278 0.289 10 1 ACCF endogenous,in-man NC[C@@H](O)c1cc(O)c(O)cc1[18F] 101333767 SBUQBFTXTZSRMH-HTWMSXNGSA-N 186.173 0.229 10 1 ACCF COc1cc2c(c(O)c1O)COC2=O 139486406 LVGUYWAAEWFTQZ-UHFFFAOYSA-N 196.158 0.777 10 1 ACCF CC(C)N/[N+]([O-])=N/O 66066377 UJUKIAAICSQHQH-UHFFFAOYSA-N 119.124 0.251 10 1 ACCF CCCCNc1nnc2nncn2n1 653823230 KDENRQFMDQXKLN-UHFFFAOYSA-N 193.214 0.126 10 1 ACCF C[C@H](C=S=O)[C@@H](C)C=S=O 15119534 RUYPPTVRJRANOX-OLQVQODUSA-N 178.278 0.289 10 1 ACCF endogenous,in-man [N-]=[N+]=N[C@@H](C(=O)O)[C@@H]1C[C@H]1N 1857771213 FIAWXHLRPQCSLH-BXXZVTAOSA-N 156.145 0.097 10 1 ACCF Nc1cccc2c1C(=O)[C@@H]1O[C@@H]1C2=O 169329556 UQQLZILESHAPKL-ZJUUUORDSA-N 189.170 0.415 10 1 ACCF [O-]/[N+](=N\O)N1CCCC1 26648478 YLDIYJYSKDFPDJ-ALCCZGGFSA-N 131.135 0.349 10 1 ACCF O=C(O)C(O)=CO 2356504599 XHDBNNIXWWTOFN-UHFFFAOYSA-N 104.061 0.028 10 1 ACCF N=C(Cc1ccc(O)c(O)c1)C(=O)O 53683320 VFINRVRRNHRWEQ-UHFFFAOYSA-N 195.174 0.745 10 1 ACCF in-vivo Nc1cccc2c1C(=O)[C@@H]1O[C@H]1C2=O 169329559 UQQLZILESHAPKL-UWVGGRQHSA-N 189.170 0.415 10 1 ACCF O=C(O)Cc1cc(O)cc(O)c1O 14817728 NDZZRGXLHGDGPN-UHFFFAOYSA-N 184.147 0.431 10 1 ACCF NC[C@H](O)c1cc(O)c(O)cc1[18F] 101333769 SBUQBFTXTZSRMH-IVZZWMHESA-N 186.173 0.229 10 1 ACCF CCN(CC)/[N+]([O-])=N/OC 15795 RRVPABSEZXWXNU-VURMDHGXSA-N 147.178 0.767 10 1 ACCF C[C@@H](C=S=O)[C@@H](C)C=S=O 15119532 RUYPPTVRJRANOX-WDSKDSINSA-N 178.278 0.289 10 1 ACCF endogenous,in-man [N-]=[N+]=CC(=O)OC1CCOCC1 5541778 YDWUKWCUOJKCJG-UHFFFAOYSA-N 170.168 0.009 10 1 ACCF [N-]=[N+]=NCCN1CC[C@@H](O)CCC1=O 15937227 ROWKAOXOHXIRPY-ZETCQYMHSA-N 198.226 0.670 10 3 ACCF COCCc1cc(O)c(O)c(O)c1 103194656 HLFKICCDIMPQOC-UHFFFAOYSA-N 184.191 0.992 10 1 ACCF CN(C)C(=O)/N=[N+](/C)[O-] 14583963 HQAXXRWVFPWZIL-ALCCZGGFSA-N 131.135 0.260 10 1 ACCF CCN(CC)/[N+]([O-])=N/OC[C@H](C)O 1624079 SEJJLCNXRRIDAN-SGXDDJEGSA-N 191.231 0.518 10 1 ACCF O=CN/C=C/c1ccc(O)c(O)c1O 40845805 WVIUSDIMRFVSKZ-ONEGZZNKSA-N 195.174 0.520 10 1 ACCF CCCCC[C@H](O)C(=O)C(=O)CO 169722266 QNFLASPZEBYITM-ZETCQYMHSA-N 188.223 0.058 10 1 ACCF CCN(CC)/[N+]([O-])=N/OC[C@@H](C)O 1535779 SEJJLCNXRRIDAN-JAGWFPCYSA-N 191.231 0.518 10 1 ACCF CC(=O)N=N 118673414 OSBRRBGGLHRCNW-UHFFFAOYSA-N 72.067 0.564 10 1 ACCF