smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1nnnn1-c1ccccc1C(=O)N[C@H]1CCS(=O)(=O)C1 218452124 RPJYRMCUBAOGIK-JTQLQIEISA-N 321.362 -0.112 70 50 DBIA Cc1nonc1CC(=O)N[C@@H]1COCC[C@@H]1OCCN(C)C 218760779 ANYIAVULBWKTHR-OLZOCXBDSA-N 312.370 -0.228 70 50 DBIA COc1ccnc(N2CCN(C(=O)CN3CCOC3=O)CC2)n1 217959290 OIHPFDPOSIMTHG-UHFFFAOYSA-N 321.337 -0.414 70 50 DBIA O=C(N[C@@H]1CCS(=O)(=O)C1)C1(n2cnnn2)CCCCC1 218262255 HJHRAISRQCRGFN-SNVBAGLBSA-N 313.383 -0.364 70 50 DBIA Cc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H]1CCOC[C@H]1O 218279131 MIYGBWIRMBMXLP-VXGBXAGGSA-N 314.363 -0.478 70 50 DBIA CSc1ncc(CNC(=O)c2c[nH]nc2-n2cnnn2)n1C 218416829 KTGVPQOJWJRKHO-UHFFFAOYSA-N 319.354 -0.229 70 50 DBIA C[C@H]1C(=O)N(C)CN1C(=O)c1cncc(OS(=O)(=O)F)c1 1875384288 DHRZQWTUVNMNMV-ZETCQYMHSA-N 317.298 -0.065 70 50 DBIA OC[C@H](O)c1cc2n(n1)CCCN(CCCn1cnnn1)C2 217175699 FQCVJOJFTOZGBA-ZDUSSCGKSA-N 307.358 -0.809 70 50 DBIA CC(=O)N[C@@H]1[C@@H](NC(=O)CCc2ccnn2C)[C@H]2CCO[C@H]21 218243640 XQRCZKPDDVVFOU-FAAHXZRKSA-N 306.366 -0.239 70 50 DBIA CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N(C)Cc1nnc(C)o1 217015687 RYMJNBLWIIMYTH-NSHDSACASA-N 306.326 -0.193 70 50 DBIA O=C(N[C@@H]1CCOC[C@H]1O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 218354606 GVHVBMGERAFHKL-MWLCHTKSSA-N 305.290 -0.904 70 50 DBIA COc1ccc(CC(=O)NCc2c[nH]c(=O)[nH]c2=O)c(OC)c1 218736237 IGGXKJCWEQDVKV-UHFFFAOYSA-N 319.317 -0.061 70 50 DBIA Cn1nnc(C(=O)Nc2cncc(OS(=O)(=O)F)c2)n1 1875388299 VOVPPFQDUMOIBD-UHFFFAOYSA-N 302.247 -0.550 70 50 DBIA O=C(Cc1cnccn1)N1CCn2nc([C@H](O)CO)cc2C1 217042627 SXSGCCUFWAXWBI-CYBMUJFWSA-N 303.322 -0.716 70 50 DBIA O=C(CNc1c(N2CCSCC2)c(=O)c1=O)N1CCCC1 218182374 DAVYVMJUMSAYMP-UHFFFAOYSA-N 309.391 -0.130 70 50 DBIA Cc1ncc(C(=O)NCc2nnnn2-c2ccccc2)c(=O)[nH]1 217756013 HCNBQTVYLDNXFX-UHFFFAOYSA-N 311.305 -0.016 70 50 DBIA C[C@@H](NS(C)(=O)=O)C(=O)NCCCn1cc(Cl)cn1 218763670 NLCBHKMWXOJRSX-MRVPVSSYSA-N 308.791 -0.020 70 50 DBIA Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)C(C)C 218451818 XRPOTZRITHQYJN-LLVKDONJSA-N 322.365 -0.310 70 50 DBIA Nc1nscc1C(=O)N1CCCn2nc([C@H](O)CO)cc2C1 217162467 PAZHKSNHEDDAPS-LLVKDONJSA-N 323.378 -0.006 70 50 DBIA CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccccc2)C1 161027860 ZUCNHRNKTIGSCF-OLZOCXBDSA-N 311.407 -0.294 70 50 DBIA Cc1nnnn1-c1ccccc1C(=O)N[C@@H]1CCS(=O)(=O)C1 218452044 RPJYRMCUBAOGIK-SNVBAGLBSA-N 321.362 -0.112 70 50 DBIA Nc1nc(CC(=O)N2CCCn3nc(CO)cc3C2)cc(=O)[nH]1 217974769 IIYUUFGETHONIC-UHFFFAOYSA-N 318.337 -0.984 70 50 DBIA Cc1nn(C)cc1NC(=O)CN1CCn2nc(CO)cc2C1 217066541 GQLMBZLDWLRSPD-UHFFFAOYSA-N 304.354 -0.128 70 50 DBIA COCc1nc(C)c(CNC(=O)Cc2cc(=O)[nH][nH]c2=O)s1 218563098 IAIQHTJAULTDLY-UHFFFAOYSA-N 324.362 -0.167 70 50 DBIA CN(CC(=O)NCCc1cccnc1)[C@@H]1CCS(=O)(=O)C1 217464543 FKMKPGJNJLQACF-CYBMUJFWSA-N 311.407 -0.141 70 50 DBIA CNc1ccnc(N2CCN(c3cnccn3)C[C@@H](O)C2)n1 217589379 RGJVXBPZZJGPGY-LLVKDONJSA-N 301.354 -0.004 70 50 DBIA COCCN(C)CC(=O)N1CCN(c2cnccn2)C[C@@H](O)C1 217964994 ZVQWUNHMGYKFSA-CYBMUJFWSA-N 323.397 -0.936 70 50 DBIA Cc1cc(N2CCCN(C(=O)Cn3nnnc3N)CC2)ccn1 217939933 VIPRRXKGRVWLEE-UHFFFAOYSA-N 316.369 -0.302 70 50 DBIA CS(=O)(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(N)=O)cc1 218075216 RRZHCKLQSINJKD-VXGBXAGGSA-N 314.363 -0.129 70 50 DBIA O=C(c1n[nH]c2c1CCC2)N1CCn2nc([C@@H](O)CO)cc2C1 217079052 DGMIJJAINZCIFG-ZDUSSCGKSA-N 317.349 -0.223 70 50 DBIA Nc1nc2c(c(C(=O)N[C@H]3CCS(=O)(=O)C3)n1)CCCC2 217459716 LLKFKERAYAPMLG-QMMMGPOBSA-N 310.379 -0.146 70 50 DBIA Cc1nn(CC(=O)N2CCN(S(N)(=O)=O)CC2)cc1Cl 218076505 DQZNFLMDIGKPCX-UHFFFAOYSA-N 321.790 -0.807 70 50 DBIA C[SiH]1O[SiH](C)O[SiH](C)O[SiH](C)O[SiH](C)O1 170155138 HGPDWMTUQRNTQT-UHFFFAOYSA-N 300.640 -0.666 70 50 DBIA CCCn1cnnc1[C@H](C)NC(=O)Cc1cc(=O)[nH][nH]c1=O 218074870 OMXXAIGJJKFWJI-QMMMGPOBSA-N 306.326 -0.515 70 50 DBIA CN(CC(=O)NCCc1cccnc1)[C@H]1CCS(=O)(=O)C1 217464620 FKMKPGJNJLQACF-ZDUSSCGKSA-N 311.407 -0.141 70 50 DBIA COC(=O)[C@H]1C[C@H](S(=O)(=O)F)CN1C(=O)C1CCOCC1 1615056749 NBDWXWGEOYCXSV-VHSXEESVSA-N 323.342 -0.145 70 50 DBIA C[C@@H](CCC(=O)NCc1c[nH]c(=O)[nH]c1=O)N1CCN(C)CC1 218777785 GISXHQDZKDBVGI-NSHDSACASA-N 323.397 -0.905 70 50 DBIA O=C(Cc1cc(=O)[nH][nH]c1=O)N1CCO[C@@H](c2cccnc2)C1 218369739 GXMXZTSIFWYWRR-GFCCVEGCSA-N 316.317 -0.399 70 50 DBIA CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCc2n[nH]cc2C1 217739858 IQXACGIDPDNDDG-ZDUSSCGKSA-N 302.338 -0.235 70 50 DBIA O=c1c(NCCN2CCOCC2)c(N2CCSCC2)c1=O 218248445 QUYTUNHCEKTIAZ-UHFFFAOYSA-N 311.407 -0.420 70 50 DBIA C[C@@H](CO)NC(=O)CCn1ccc2c(cnc3ccnn32)c1=O 218228290 GLYOIUGLTMZXIJ-JTQLQIEISA-N 315.333 -0.069 70 50 DBIA COC[C@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1ccn2nnnc2c1 218772010 QUVZNLPAUROZQN-YGNMPJRFSA-N 303.322 -0.096 70 50 DBIA Cc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@H](C)n1cncn1)CC2 217706795 AQNFANCDYNAXGK-VIFPVBQESA-N 302.338 -0.142 70 50 DBIA Cc1nnnn1CC(=O)N1CCC(CS(=O)(=O)F)CC1 2325887312 FVDLQDPGYHDPFG-UHFFFAOYSA-N 305.335 -0.481 70 50 DBIA Cn1cnc(S(=O)(=O)N2CCCn3nc(CO)cc3C2)c1 217954430 XOCITLMSZMATPH-UHFFFAOYSA-N 311.367 -0.297 70 50 DBIA CS(=O)(=O)N[C@H]1CCN(C(=O)C2(N)Cc3ccccc3C2)C1 159394771 AXJDUBTXCSOGBS-ZDUSSCGKSA-N 323.418 -0.367 70 50 DBIA CC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cc(=O)[nH]c(=O)[nH]1 218453982 HWYKBDKJVJPHQE-ZYHUDNBSSA-N 323.349 -0.067 70 50 DBIA CC[C@H](Cn1ccnc1)NC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O 217411522 BFCYDMJDWJVQDA-SNVBAGLBSA-N 305.338 -0.294 70 50 DBIA CO[C@@H]1COC[C@H]1NC(=O)c1cncc(OS(=O)(=O)F)c1 1875385155 NLSSAIDUTOQKNZ-NXEZZACHSA-N 320.298 -0.182 70 50 DBIA CN1CCC(O)(C(=O)N[C@H]2C[C@H](c3cc(=O)[nH]cn3)C2)CC1 218321377 UQRTYGVGLOBQNT-PHIMTYICSA-N 306.366 -0.411 70 50 DBIA Cc1nc2c(c(=O)n1C)CN(C(=O)C[C@H]1C=CS(=O)(=O)C1)C2 217656761 NXVFOJPAFCWHTP-SNVBAGLBSA-N 323.374 -0.121 70 50 DBIA Cc1n[nH]c(CN2CCN(c3cc(O)ncn3)C[C@@H](O)C2)n1 217058353 TYEOCPOTKSZTGN-JTQLQIEISA-N 305.342 -0.708 70 50 DBIA c1ccc(B2NB(c3ccccc3)NB(c3ccccc3)N2)cc1 169876621 QYWXVASQMOFUGX-UHFFFAOYSA-N 308.799 -0.045 70 50 DBIA CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)F)cc1 2325885116 XDHNOASYBSOBRM-ZETCQYMHSA-N 324.355 -0.242 70 50 DBIA COc1c2c(c(S(N)(=O)=O)c3c1C(=O)N(C)CC3)OCO2 218052956 CQMFBIQWSFAHIP-UHFFFAOYSA-N 314.319 -0.301 70 50 DBIA biogenic CCO[C@H]1CN(C(=O)CSc2nnc(N)s2)C[C@@H]1O 218244376 VMQYJFPWKWQNJS-BQBZGAKWSA-N 304.397 -0.179 70 50 DBIA CCN1CC[C@H](CN(C)C(=O)CCn2ccc(=O)[nH]c2=O)C1 217207528 SCZOYUJBSCEGIV-GFCCVEGCSA-N 308.382 -0.273 70 50 DBIA O=C(Cn1cnnn1)N1CCN(CCOc2ccccc2)CC1 218103553 SPIBNUQCRCRXHT-UHFFFAOYSA-N 316.365 -0.104 70 50 DBIA COc1coc(CN2CCN(S(=O)(=O)F)CC2)cc1=O 1776004325 OXFMYIBMQHSTDL-UHFFFAOYSA-N 306.315 -0.020 70 50 DBIA CCn1cc(S(=O)(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)cn1 218513899 VYEHHUHQPSXJIK-YVECIDJPSA-N 314.411 -0.101 70 50 DBIA C[C@H](O)c1cc2n(n1)CCN(C(=O)C1(O)CCN(C)CC1)C2 216929048 NRTRVERUCJJCAI-NSHDSACASA-N 308.382 -0.265 70 50 DBIA NC(=O)COCC(=O)N[C@@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1 218673235 BMPJTHHBYBCMMZ-AVGNSLFASA-N 307.350 -0.618 70 50 DBIA CC(C)CN1CCN(CC(=O)Nc2cnn(C)c2)C[C@@H](O)C1 217103354 AJIFGESWWLCODY-AWEZNQCLSA-N 309.414 -0.007 70 50 DBIA CN(C)[C@@H]1[C@@H](NC(=O)CCC2=NNC(=O)CC2)[C@H]2CCO[C@H]21 218079968 PAMZDUZIYLPVCI-AQNFWKISSA-N 308.382 -0.134 70 50 DBIA COC(=O)[C@@H]1C[C@H](S(=O)(=O)F)CN1C(=O)C1CCOCC1 1615056742 NBDWXWGEOYCXSV-UWVGGRQHSA-N 323.342 -0.145 70 50 DBIA CN1CCc2[nH]nc(C(=O)N3CCn4nc(CO)cc4C3)c2C1 217189707 IJWVFURHFZOOTD-UHFFFAOYSA-N 316.365 -0.258 70 50 DBIA O=C(CN1CCOC1=O)N1CCCO[C@H](Cn2cccn2)C1 217203468 GQWSBITUWGJFIQ-LBPRGKRZSA-N 308.338 -0.047 70 50 DBIA C[C@@H](Cn1cccn1)NC(=O)COc1ccc2nncn2n1 218075455 WOJGMMYLHOMIGX-JTQLQIEISA-N 301.310 -0.096 70 50 DBIA O=C(c1n[nH]c2c1CCC2)N1CCn2nc([C@H](O)CO)cc2C1 217079080 DGMIJJAINZCIFG-CYBMUJFWSA-N 317.349 -0.223 70 50 DBIA O=C(CCc1nnc(O)[nH]c1=O)NCc1nc2ccccc2[nH]1 218500715 NOCLKYBJKZACKN-UHFFFAOYSA-N 314.305 -0.004 70 50 DBIA CNC(=O)c1cccc(S(=O)(=O)N[C@@H]2COCC[C@H]2O)c1 218533054 IFERNUSDRTXLCX-VXGBXAGGSA-N 314.363 -0.526 70 50 DBIA COc1ncc(C(=O)N2CCn3nc(CO)cc3C2)nc1OC 217209609 SIBITDDHIHFGBM-UHFFFAOYSA-N 319.321 -0.161 70 50 DBIA C[C@@H]1C(=O)N(C)CN1C(=O)c1cncc(OS(=O)(=O)F)c1 1875384187 DHRZQWTUVNMNMV-SSDOTTSWSA-N 317.298 -0.065 70 50 DBIA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N(C)[C@H](C)c1ccncn1 217005318 IMDASISOCJXDPE-SECBINFHSA-N 303.322 -0.076 70 50 DBIA O=C(Cc1cnccn1)N1CCn2nc([C@@H](O)CO)cc2C1 217042598 SXSGCCUFWAXWBI-ZDUSSCGKSA-N 303.322 -0.716 70 50 DBIA C[C@H](Cn1cccn1)NC(=O)COc1ccc2nncn2n1 218075548 WOJGMMYLHOMIGX-SNVBAGLBSA-N 301.310 -0.096 70 50 DBIA O=C(NC[C@@H]1C[C@H](F)CN1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 216984994 IZMHRPBNLYVKSC-IUCAKERBSA-N 306.297 -0.354 70 50 DBIA CC[C@@H](Cn1ccnc1)NC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O 217411431 BFCYDMJDWJVQDA-JTQLQIEISA-N 305.338 -0.294 70 50 DBIA CN(C)[C@H]1CCN(CC(=O)NCc2nnc3ccccn23)C1 218184739 SUCRJFRRZOYFMY-LBPRGKRZSA-N 302.382 -0.019 70 50 DBIA OC[C@@H](O)c1cc2n(n1)CCCN(CCCn1cnnn1)C2 217175691 FQCVJOJFTOZGBA-CYBMUJFWSA-N 307.358 -0.809 70 50 DBIA Cc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@@H](C)n1cncn1)CC2 217706709 AQNFANCDYNAXGK-SECBINFHSA-N 302.338 -0.142 70 50 DBIA CC(=O)N[C@@H]1[C@@H](NC(=O)c2nc3cccnc3[nH]2)[C@H]2CCO[C@H]21 218291947 HTUVRRCVRLUIQP-SASUGWTJSA-N 315.333 -0.020 70 50 DBIA Cn1nnc2c(S(=O)(=O)N[C@@H]3COCC[C@H]3O)cccc21 218090831 ZEHPZOZSQNHMRN-PSASIEDQSA-N 312.351 -0.604 70 50 DBIA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N(C)[C@@H](C)c1ccncn1 217005308 IMDASISOCJXDPE-VIFPVBQESA-N 303.322 -0.076 70 50 DBIA Nc1ccnc(N2CCN(c3nc(CO)cs3)C[C@@H](O)C2)n1 217192624 HGPNDTSUFITDQR-JTQLQIEISA-N 322.394 -0.305 70 50 DBIA O=C(N[C@H]1CCS(=O)(=O)C1)C1(n2cnnn2)CCCCC1 218262326 HJHRAISRQCRGFN-JTQLQIEISA-N 313.383 -0.364 70 50 DBIA COc1ccc(C[C@H](N)C(=O)NCCc2n[nH]c(=O)[nH]2)cc1 218075653 ZWQGQNAOGBDLJG-NSHDSACASA-N 305.338 -0.665 70 50 DBIA Cc1nnc(SCCNC(=O)Cn2nnnc2N)s1 216944607 WSWIWGAFYNMQKI-UHFFFAOYSA-N 300.373 -0.676 70 50 DBIA O=C(Cc1ccc(O)c(Cl)c1)N[C@@H]1CS(=O)(=O)C[C@H]1O 217807867 RFZGNUNTWCTWSF-MWLCHTKSSA-N 319.766 -0.138 70 50 DBIA NC(=O)COCC(=O)N[C@H](Cc1ccncc1)[C@H]1C[C@@H](O)C1 218673316 BMPJTHHBYBCMMZ-JHJVBQTASA-N 307.350 -0.618 70 50 DBIA COc1ccc(C(=O)NCc2c[nH]c(=O)[nH]c2=O)c(OC)n1 217394814 IQQKVCKKGXZICZ-UHFFFAOYSA-N 306.278 -0.595 70 50 DBIA CN(C)C(=O)c1ccc(CNC(=O)Cc2cc(=O)[nH][nH]c2=O)o1 218226730 VOLJACRLIOGRNK-UHFFFAOYSA-N 320.305 -0.783 70 50 DBIA O=C(N[C@@H]1CCOC[C@H]1O)c1ccc2c(c1)ncn2CCO 218423636 YUSAHBYSMKAPJP-BXUZGUMPSA-N 305.334 -0.092 70 50 DBIA CN1CN(C(=O)c2cncc(OS(=O)(=O)F)c2)CC1=O 1875381813 ILPDXGVOJNSUBM-UHFFFAOYSA-N 303.271 -0.454 70 50 DBIA CS(=O)(=O)N[C@@H]1CCN(C(=O)C2(N)Cc3ccccc3C2)C1 159394638 AXJDUBTXCSOGBS-CYBMUJFWSA-N 323.418 -0.367 70 50 DBIA CCc1nccn1CCCNC(=O)c1c[nH]nc1-n1cnnn1 217949136 KWBXRKXPQTXHCW-UHFFFAOYSA-N 315.341 -0.036 70 50 DBIA Cc1nc2c(c(=O)n1C)CN(C(=O)C[C@@H]1C=CS(=O)(=O)C1)C2 217656673 NXVFOJPAFCWHTP-JTQLQIEISA-N 323.374 -0.121 70 50 DBIA CC(=O)N[C@@H]1[C@@H](NC(=O)CCCn2cncn2)[C@H]2CCO[C@H]21 218343513 JFFFYBHOBSUNSP-YXCITZCRSA-N 307.354 -0.534 70 50 DBIA O=C(Cn1cnc2ccccc2c1=O)N1CC[C@@H](CO)[C@@H](O)C1 216864387 AOXUICRMNGHSGS-FZMZJTMJSA-N 317.345 -0.402 70 50 DBIA 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