smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features OB(O)c1cc(O)cc(O)c1 196965193 MFUKECYGPOGOKL-UHFFFAOYSA-N 153.930 -1.222 50 20 AAGD O=C(CO)NNc1cccnn1 307305922 XPITZJITBXCXHX-UHFFFAOYSA-N 168.156 -1.088 50 20 AAGD Cn1ncc(C=NNC(N)=O)n1 308074330 CHVCUXPFBOVGAA-UHFFFAOYSA-N 168.160 -1.183 50 20 AAGD NC(=O)C(=O)NN=C1CC(C(=O)O)C1 306364347 DUHVOZTVIGLFIX-UHFFFAOYSA-N 199.166 -1.562 50 20 AAGD NC(=O)COc1ccc(B(O)O)cc1 204246898 LVFSUKMMAQYMHW-UHFFFAOYSA-N 194.983 -1.770 50 20 AAGD CC(=O)NNC(=O)CN(C)C(C)=O 308276042 VPTTWEXJPKBXEC-UHFFFAOYSA-N 187.199 -1.368 50 20 AAGD O=C(CO)NNc1ccncn1 306803317 ACJZMMHXJYVIHP-UHFFFAOYSA-N 168.156 -1.088 50 20 AAGD CNC(=O)NNC(=O)c1ccnn1C 1338131453 ODCKPMQUPSNIQI-UHFFFAOYSA-N 197.198 -1.006 50 20 AAGD CON=CC(=O)NNC(C)=O 307903454 PJYNJOYXWRPDOG-UHFFFAOYSA-N 159.145 -1.214 50 20 AAGD N[C@H]1CCN(P(N)(N)=O)C1=O 49888680 JAYMBAADTILVBQ-VKHMYHEASA-N 178.132 -1.429 50 20 AAGD N[C@@H]1CCN(P(N)(N)=O)C1=O 148866860 JAYMBAADTILVBQ-GSVOUGTGSA-N 178.132 -1.429 50 20 AAGD C[C@H](O)C(=O)NNC(=O)NC1CC1 306469788 PIPBYZFEECSEAW-BYPYZUCNSA-N 187.199 -1.140 50 20 AAGD CNC(=S)NNC(=O)C(=O)OC 306700429 FSBOFAZMNOSJGR-UHFFFAOYSA-N 191.212 -1.716 50 20 AAGD O=C(CCl)NCC(=O)NCCO 308092901 VJRCIYFCJRCGRI-UHFFFAOYSA-N 194.618 -1.550 50 20 AAGD CC(C)OCC(=O)NNC(=O)CO 379378634 ANCFVZSLSDFROR-UHFFFAOYSA-N 190.199 -1.449 50 20 AAGD CC(=O)NNC(=O)C(=O)NC(C)C 306147973 ANTRLEBUXJNHSI-UHFFFAOYSA-N 187.199 -1.322 50 20 AAGD CN1CCC[C@@H](NC(=O)NN)C1=O 606259511 XERFCTXDICUUGY-RXMQYKEDSA-N 186.215 -1.220 50 20 AAGD CCNC(=O)N(C)NC(=O)CN 843495131 ZYRHMORMLXJEMS-UHFFFAOYSA-N 174.204 -1.362 50 20 AAGD Cn1nc(C#N)cc1B(O)O 2332240409 RCGOPOQLDZZELV-UHFFFAOYSA-N 150.934 -2.028 50 20 AAGD COC(=O)c1cc(B(O)O)cnc1C 575432214 QFCRQIORDAKMFV-UHFFFAOYSA-N 194.983 -1.144 50 20 AAGD CN(NC(=O)[C@H]1CCCN1)C(N)=O 1574078872 HBVJLZXAPBXJHH-RXMQYKEDSA-N 186.215 -1.220 50 20 AAGD C[C@H]1CC(=NNC(=O)C(N)=O)CO1 842519440 KZVZHPXILXHSGG-BYPYZUCNSA-N 185.183 -1.247 50 20 AAGD CN1CC[C@H](C(=O)NN)CC1=O 306467590 MKKCQPPWHLALHW-YFKPBYRVSA-N 171.200 -1.155 50 20 AAGD COCCNCC(=O)NN 58846501 YDUVUIIDJFQNMG-UHFFFAOYSA-N 147.178 -1.788 50 20 AAGD C[C@H](O)CN(C)NC(=O)CN(C)C 910166105 SPEYYHWQPIPPJZ-ZETCQYMHSA-N 189.259 -1.108 50 20 AAGD CCCC(=O)NNC(=O)CO 307641226 ITWCKMCPSLULSQ-UHFFFAOYSA-N 160.173 -1.074 50 20 AAGD CCOCCC(=O)NNC(=O)CO 388209416 FOWVFDAQXDRSLX-UHFFFAOYSA-N 190.199 -1.447 50 20 AAGD OB(O)c1cc(O)cnc1F 238619406 JSUOZAOUBGKCCF-UHFFFAOYSA-N 156.909 -1.394 50 20 AAGD CC(=O)NNC(=O)C(C)(C)C(N)=O 306283337 IFVXXIDMTYGNCQ-UHFFFAOYSA-N 187.199 -1.335 50 20 AAGD CC(=O)NNC(=O)[C@@H](C)O 307749170 FOFLLKSXSKYQLT-GSVOUGTGSA-N 146.146 -1.466 50 20 AAGD CN1CCO[C@@H](C(=O)NN)C1=O 1357445052 SMUAQOHZZSBOJU-BYPYZUCNSA-N 173.172 -2.167 50 20 AAGD COc1ncc(B(O)O)cc1C#N 203535383 WBKVPZSERRFKNP-UHFFFAOYSA-N 177.956 -1.358 50 20 AAGD CC(=O)NNC(=O)[C@@H](C)CC(N)=O 308135509 FCDOVIFUECIHKG-BYPYZUCNSA-N 187.199 -1.335 50 20 AAGD O=C(CO)NNC(=O)C1CC1 306290572 QWKJDSAUIHOCAA-UHFFFAOYSA-N 158.157 -1.464 50 20 AAGD NNC(=O)NC[C@H]1CNC(=O)C1 306621264 VPAPSAZKERAYKD-SCSAIBSYSA-N 172.188 -1.705 50 20 AAGD O=C(CO)NNC(=O)c1c[nH]nn1 307494291 INCHZQQASCCKNU-UHFFFAOYSA-N 185.143 -2.442 50 20 AAGD CC(=O)NNC(=O)c1cc(N)n(C)n1 1575015272 PPVDVLAAHBCGCL-UHFFFAOYSA-N 197.198 -1.217 50 20 AAGD C#CC(=O)NNC(=O)Cc1cc[nH]n1 1119959514 NANGLIZDQIEYBH-UHFFFAOYSA-N 192.178 -1.267 50 20 AAGD OCCNCc1ccc(B(O)O)o1 585032814 MWFLTQYYSFXYNF-UHFFFAOYSA-N 184.988 -1.959 50 20 AAGD C[C@]1(CNC(=O)NN)CCC(=O)N1 1576517131 YYGCGKVBVODYSS-SSDOTTSWSA-N 186.215 -1.172 50 20 AAGD NCC(=O)NNc1ncccn1 307281218 GYGNQENIMAWAPG-UHFFFAOYSA-N 167.172 -1.122 50 20 AAGD CN(N)C(=O)C1=C2CCCN=C2NN1 1573882534 JTZNTUWEQZQVBM-UHFFFAOYSA-N 195.226 -1.127 50 20 AAGD Cn1nncc1C=NNC(N)=O 388378590 HOCOWJDFVKAWAD-UHFFFAOYSA-N 168.160 -1.183 50 20 AAGD C[C@H](O)CN(C)NC(=O)CO 910155233 KXCTUCKJXVXHQD-YFKPBYRVSA-N 162.189 -1.678 50 20 AAGD C[C@@H]1COC(=O)C1=NNC(=O)CO 308172138 CSOXBEOEKQBFOD-SCSAIBSYSA-N 186.167 -1.356 50 20 AAGD CCNC(=O)CC(=O)NNC(C)=O 379401661 LFJXRPCBLUDXPG-UHFFFAOYSA-N 187.199 -1.320 50 20 AAGD COCC#CC(=O)NNC(C)=O 1347282034 LNSARVIIWBAXBI-UHFFFAOYSA-N 170.168 -1.197 50 20 AAGD C=C[C@](C)(O)C(=O)NNC(=O)NC 823425228 OTJPACYQZOIWLE-ZETCQYMHSA-N 187.199 -1.116 50 20 AAGD NNC(=O)[C@H]1CC[C@H](CO)O1 82464804 WTAABXICBKSAEX-RFZPGFLSSA-N 160.173 -1.484 50 20 AAGD COC(OC)C(=O)NN(C)C(N)=O 1119043860 ZIQBDJXXJOXTMI-UHFFFAOYSA-N 191.187 -1.353 50 20 AAGD C[C@H](N)C(=O)NN 13539742 VCYBSQKYFOVMPG-REOHCLBHSA-N 103.125 -1.677 50 20 AAGD COCC(=O)N1CC[C@@H](B(O)O)C1 1118975500 PEWYMDYSTKNVRD-ZCFIWIBFSA-N 187.004 -1.292 50 20 AAGD C[C@@H]1NCC[C@@H]1C(=O)NN 86272081 GDRAGFNMBOGJMN-WHFBIAKZSA-N 143.190 -1.026 50 20 AAGD CNC(=O)NNC(=O)C(OC)OC 1335975047 RUUQEBOQOBMRBN-UHFFFAOYSA-N 191.187 -1.435 50 20 AAGD NNC(=O)c1ncc(N)cn1 5943689 LFFOQEQTJQJXTN-UHFFFAOYSA-N 153.145 -1.338 50 20 AAGD C[C@@H]1C[C@H]1C(=O)NNC(=O)CO 306905835 LPQMEXVSPKMKOZ-RFZPGFLSSA-N 172.184 -1.218 50 20 AAGD C=C[C@H](O)C(=O)NN(C)C(N)=O 816958404 QMRLJXVATCTENC-BYPYZUCNSA-N 173.172 -1.425 50 20 AAGD O=C(CO)NNC(=O)c1ccncc1 11638916 MJVGZVPWOSQCDR-UHFFFAOYSA-N 195.178 -1.165 50 20 AAGD C[C@H](CO)N(C)NC(=O)CN(C)C 823959785 PLBXCGWXNMKNAC-SSDOTTSWSA-N 189.259 -1.108 50 20 AAGD CC(=O)NNC(=O)[C@H](O)C1CC1 854154710 GHMFYTDZUJEKMX-ZCFIWIBFSA-N 172.184 -1.075 50 20 AAGD CC(=O)NNC(=O)Cc1n[nH]c(C)n1 1328072791 ZXVWEKUKVRTIRT-UHFFFAOYSA-N 197.198 -1.177 50 20 AAGD CN1CCO[C@H](C(=O)NN)C1=O 1357445117 SMUAQOHZZSBOJU-SCSAIBSYSA-N 173.172 -2.167 50 20 AAGD CCN(CCO)NC(=O)CC(=O)O 1605449351 BOUCHLWSTHBODJ-UHFFFAOYSA-N 190.199 -1.194 50 20 AAGD C[C@@H](O)C(=O)NN(C)[C@H](C)CO 823940593 ZYXCOAXJIUKOGI-PHDIDXHHSA-N 176.216 -1.289 50 20 AAGD CN1C(=O)CC[C@@H]1C(=O)NN 167185976 ZPUDFZAVEXBWHZ-SCSAIBSYSA-N 157.173 -1.403 50 20 AAGD O=C(CO)NNC(=O)C1CSC1 897312766 MBMVLDDOQJKUEI-UHFFFAOYSA-N 190.224 -1.511 50 20 AAGD C[C@H](O)C(=O)NN(C)[C@H](C)CO 823936109 ZYXCOAXJIUKOGI-RITPCOANSA-N 176.216 -1.289 50 20 AAGD OCc1sccc1B(O)O 170023680 VPZFAAUODCBYIA-UHFFFAOYSA-N 157.987 -1.080 50 20 AAGD CCNC(=O)N(C)NC(=O)CNC 831944731 GGDCKQWJJWRACT-UHFFFAOYSA-N 188.231 -1.102 50 20 AAGD C[C@H]1CCN[C@H]1C(=O)NN 226956181 VDPABFJRJDAGQB-CRCLSJGQSA-N 143.190 -1.026 50 20 AAGD OCCNCc1cccc(B(O)O)c1 585032376 GICBAORLVPELEW-UHFFFAOYSA-N 195.027 -1.552 50 20 AAGD CN(NC(=O)CCN)C(N)=O 1574079382 UAXBTCAZWJOKLC-UHFFFAOYSA-N 160.177 -1.623 50 20 AAGD Cn1nncc1B(O)O 170026756 NMUKBWAUSMWXRY-UHFFFAOYSA-N 126.912 -2.505 50 20 AAGD CC(=O)NNC(=O)[C@@H](C)NC(C)=O 306235222 DPYOMUAWUQMKOO-SCSAIBSYSA-N 187.199 -1.322 50 20 AAGD NNC(=O)C[C@H]1COCCN1 87509702 COQSHRPUCPNFNT-YFKPBYRVSA-N 159.189 -1.645 50 20 AAGD C[C@@H]1CC(=NNC(=O)C(N)=O)CN1C 761795324 ZFUVOOVKTQPTRA-RXMQYKEDSA-N 198.226 -1.332 50 20 AAGD OB(O)c1cnc2c(c1)CCNC2 238655223 YPSWZHPCKIDSRL-UHFFFAOYSA-N 178.000 -1.593 50 20 AAGD CNC(=O)NNC(=O)C1(O)CCC1 307634906 UMBMWDWTKGVDEL-UHFFFAOYSA-N 187.199 -1.138 50 20 AAGD O=C(CO)NNC(=O)Cc1ccoc1 776188973 VLRYIPRLLJUESQ-UHFFFAOYSA-N 198.178 -1.038 50 20 AAGD N[C@H](CO)C(=O)NNc1ncccn1 1574264403 PPLMDRFKUZKAAI-RXMQYKEDSA-N 197.198 -1.761 50 20 AAGD C[C@H](C(=O)NNC(=O)CO)N(C)C 879395769 WSENGEGUAQCYFI-RXMQYKEDSA-N 189.215 -1.924 50 20 AAGD O=C(NNC(=O)C1CC1)c1nc[nH]n1 773251467 NLKIDHZSINERLZ-UHFFFAOYSA-N 195.182 -1.024 50 20 AAGD CNS(=O)(=O)NN(C)C(=O)OC 882182642 FNGIPDMSEQSQFR-UHFFFAOYSA-N 197.216 -1.347 50 20 AAGD Cn1c(C(=O)NN)cnc1O 1579944305 KLAIBDQYSCBTLA-UHFFFAOYSA-N 156.145 -1.271 50 20 AAGD Cc1cc(B(O)O)cc(=O)[nH]1 203806408 ZXPIQXMQSVJDSM-UHFFFAOYSA-N 152.946 -1.637 50 20 AAGD CC(=O)NNC(=O)[C@H](C)NC(C)=O 306235221 DPYOMUAWUQMKOO-BYPYZUCNSA-N 187.199 -1.322 50 20 AAGD CCOCC(=O)NNC(=O)CO 308154405 NYKQGFVVYASMOM-UHFFFAOYSA-N 176.172 -1.837 50 20 AAGD CC1(C=NNC(=O)C(N)=O)COC1 378775778 FDCWLYYITVDORA-UHFFFAOYSA-N 185.183 -1.390 50 20 AAGD NNC(=O)c1ccc[nH]c1=O 39064847 QEZOCPJRXMUIQS-UHFFFAOYSA-N 153.141 -1.022 50 20 AAGD CC(=O)NNC(=O)c1nccnc1N 307180892 LZPOXEQOJDZWEA-UHFFFAOYSA-N 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CO[C@H](C)C(=O)NNC(=O)CO 307986748 RGEFARYTHSSYER-SCSAIBSYSA-N 176.172 -1.839 50 20 AAGD NNC(=O)CO[C@@H]1CCOC1 82465422 KJNINEUCBVZOHO-RXMQYKEDSA-N 160.173 -1.218 50 20 AAGD O=C(CO)NNC(=O)c1cn[nH]c1 306495317 PTRHPIQNSIOMKU-UHFFFAOYSA-N 184.155 -1.837 50 20 AAGD CON(C)C(=O)[C@H](C)NC(=O)NN 1331732458 YFURTZDDZBDJJO-BYPYZUCNSA-N 190.203 -1.432 50 20 AAGD NNC(=O)CN1CCNCC1=O 307152571 YMKBXKHLRNEFMA-UHFFFAOYSA-N 172.188 -2.592 50 20 AAGD O=C(O)C(=O)NN=C1CCOC1 1608530866 JOLIXDACRNOSDG-UHFFFAOYSA-N 172.140 -1.037 50 20 AAGD CNC(=O)NNC(=O)C1CC(=O)C1 307077559 POVPQEWUZLUHBM-UHFFFAOYSA-N 185.183 -1.074 50 20 AAGD CO[C@@H](C)CC(=O)NNC(=O)CO 308283561 YYXDJGQZXJYSRO-YFKPBYRVSA-N 190.199 -1.449 50 20 AAGD CCN1CC[C@@H](NC(=O)NN)C1=O 606259375 CIYJMKXGFLSNKA-RXMQYKEDSA-N 186.215 -1.220 50 20 AAGD CC(=O)NNC(=O)[C@@H]1CC(=O)N(C)C1 920430591 SKTFJQDPUOVGKX-ZCFIWIBFSA-N 199.210 -1.368 50 20 AAGD N#CC1=CCN(C(=O)[C@@H](N)CO)CC1 1574242034 SFKDTZJHYOSRCA-QMMMGPOBSA-N 195.222 -1.012 50 20 AAGD 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