smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1ncn(CC(=O)N2CC[C@H]3NC(=O)CC[C@H]3C2)n1 160045726 PKVNVOQQGZLGDL-DTWKUNHWSA-N 278.316 -1.013 70 20 CAID CO[C@@]1(CNC(=O)Cn2cnc(N)n2)CCOC1 159845739 LWBTZJUETGMVQZ-SNVBAGLBSA-N 255.278 -1.218 70 20 CAID CNC(=O)CN1CCN(C(=O)COCCOC)CC1 218176896 YSEIXXXBIIRGNH-UHFFFAOYSA-N 273.333 -1.460 70 20 CAID CCC1(O)CN(C(=O)CN2CCC(=O)NC2=O)C1 217458398 UZLDXKCWKGZVPX-UHFFFAOYSA-N 255.274 -1.088 70 20 CAID Cn1nnnc1CCN1CCN(S(=O)(=O)F)CC1 1887579083 VREWNNHIVLOAOJ-UHFFFAOYSA-N 278.313 -1.416 70 20 CAID NC(=O)[C@H]1CCCC[C@H]1NC(=O)CN1CCNCC1=O 160873314 WMJKEDAUHSNNHS-VHSXEESVSA-N 282.344 -1.422 70 20 CAID O=C(NNC(=O)[C@H]1CCN1)c1cc(S(=O)(=O)F)c[nH]1 1580733245 QIKCDGVLFRZMDO-ZCFIWIBFSA-N 290.276 -1.204 70 20 CAID CNS(=O)(=O)N1CCC[C@H](S(N)(=O)=O)C1 161024911 YCBIRULCNMKWSS-LURJTMIESA-N 257.337 -1.797 70 20 CAID CN1CCN(C(=O)CN(C)CC(=O)N(C)C)CC1 161258740 HSDGERLDQSPZMF-UHFFFAOYSA-N 256.350 -1.220 70 20 CAID CC(C)CN(CC(N)=O)C(=O)Cn1ccc(=O)n(C)c1=O 159722349 QPLGXFOPDKMTFE-UHFFFAOYSA-N 296.327 -1.483 70 20 CAID CC(C)(O)CN1CCN(C(=O)[C@@H]2CC(=O)NC(=O)N2)CC1 217210433 ZFQOEVAUWRSQOE-VIFPVBQESA-N 298.343 -1.500 70 20 CAID Cn1c(=O)ccn(CC(=O)N[C@H]2CCC[C@H](N)C2)c1=O 160868815 ADCGKTFYKKLFTF-UWVGGRQHSA-N 280.328 -1.067 70 20 CAID COC(=O)[C@@H](CO)NC(=O)c1cc(S(=O)(=O)F)c[nH]1 1520703078 MBWNMDDAVLDLMF-SSDOTTSWSA-N 294.260 -1.063 70 20 CAID NS(=O)(=O)N1CCN(CCn2ccnc2)CC1 161346745 VQLRSKLTVXRZBJ-UHFFFAOYSA-N 259.335 -1.296 70 20 CAID COC(=O)[C@@H](O)CNC(=O)c1ccc(OCC(N)=O)cc1 217673906 RKGGYASWYUQDOD-JTQLQIEISA-N 296.279 -1.186 70 20 CAID COCCOCC(=O)N1CCN(CC(=O)N(C)C)CC1 218165287 BDXXVZANCIQGGM-UHFFFAOYSA-N 287.360 -1.118 70 20 CAID Cn1cnc2c1c(=O)n(CCS(=O)(=O)F)c(=O)n2C 883953333 QXVDLMDIHBHOBD-UHFFFAOYSA-N 290.276 -1.267 70 20 CAID COC[C@H](N)C(=O)N1CCC(C(=O)NCCCO)CC1 159369145 INGFHKMBPTYTMS-NSHDSACASA-N 287.360 -1.303 70 20 CAID NC(=O)[C@H]1CCCC[C@@H]1NC(=O)CN1CCNCC1=O 160873196 WMJKEDAUHSNNHS-UWVGGRQHSA-N 282.344 -1.422 70 20 CAID Cn1c(=O)c2cc(C(=O)NCCCN)cnc2n(C)c1=O 160027294 HWPCXWBTQFBQIY-UHFFFAOYSA-N 291.311 -1.289 70 20 CAID C[C@@H](CN1CCOCC1)NC(=O)[C@H]1C[C@@H](O)CN1 217761098 HIXVZPMARZSVRH-HBNTYKKESA-N 257.334 -1.454 70 20 CAID COC(=O)[C@@H](O)CNC(=O)[C@H](CCSC)NC(N)=O 217731806 ZSSAMIPLMRDQEM-BQBZGAKWSA-N 293.345 -1.574 70 20 CAID CC(C)C1(O)CN(C(=O)[C@@H]2CC(=O)NC(=O)N2)C1 216966597 NBFDKVGTFAFLBZ-ZETCQYMHSA-N 255.274 -1.186 70 20 CAID NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CN1CCNCC1=O 160872934 WMJKEDAUHSNNHS-ZJUUUORDSA-N 282.344 -1.422 70 20 CAID O=C1N[C@@]2(CCOC2)C(=O)N1CCS(=O)(=O)F 1262033042 NIZWCEFGWPLBEN-MRVPVSSYSA-N 266.250 -1.003 70 20 CAID CCN(CCCO)C(=O)Cn1ccc(=O)n(C)c1=O 160449956 LXEPVDNFRLKBGO-UHFFFAOYSA-N 269.301 -1.222 70 20 CAID COC(=O)[C@H](O)CNC(=O)Cn1nc2ccccn2c1=O 217738813 VSGMVWQDYRHIFQ-MRVPVSSYSA-N 294.267 -1.854 70 20 CAID Cn1c(=O)ccn(CC(=O)N[C@@H]2CCC[C@@H]2CO)c1=O 217933936 WSDPXLGOAMXZTN-NXEZZACHSA-N 281.312 -1.176 70 20 CAID CCCNS(=O)(=O)N1CCC[C@@H](S(N)(=O)=O)C1 161025328 UKIYTJZJWXQTCG-MRVPVSSYSA-N 285.391 -1.016 70 20 CAID CNS(=O)(=O)N1CCN(S(N)(=O)=O)CC1 161022568 OZNGPCJEGPVIIK-UHFFFAOYSA-N 258.325 -2.728 70 20 CAID NCCn1cc(C(=O)NCCNC(=O)C2CC2)nn1 160755420 JRDWRHLKHGXVED-UHFFFAOYSA-N 266.305 -1.507 70 20 CAID COCCN(CCO)C(=O)Cn1ccc(=O)n(C)c1=O 160634128 LIRQWNIICIZBSQ-UHFFFAOYSA-N 285.300 -1.986 70 20 CAID NC(=O)CNCCNC(=O)c1cc(S(=O)(=O)F)c[nH]1 1133977196 YOKTWDNEXZFIBL-UHFFFAOYSA-N 292.292 -1.522 70 20 CAID Cn1ccnc1CN1CCN(S(N)(=O)=O)CC1 160743412 UKNDCDWVEMVIMS-UHFFFAOYSA-N 259.335 -1.259 70 20 CAID COCCN(CCO)C(=O)Cn1ccc(=O)[nH]c1=O 160626396 WCNMRZQTIGMBSW-UHFFFAOYSA-N 271.273 -1.996 70 20 CAID NC(=O)CONC(=O)Cn1nc2ccccn2c1=O 160672345 OXDCPFCLOYXODH-UHFFFAOYSA-N 265.229 -1.971 70 20 CAID CC1(C)C(=O)N(CCS(=O)(=O)F)C(=O)N1CC(N)=O 883953302 PUGAPJZNKINZGU-UHFFFAOYSA-N 295.292 -1.186 70 20 CAID O=C(CNC(=O)c1cc(S(=O)(=O)F)c[nH]1)NCCO 1519746321 VBQCYNHGAYYWFS-UHFFFAOYSA-N 293.276 -1.489 70 20 CAID O=C([C@H]1CCC[C@@H]1C(=O)N1CC(O)C1)N1CC(O)C1 160705816 UJYSNRHPEGHHFV-QWRGUYRKSA-N 268.313 -1.191 70 20 CAID O=C1CC[C@H]2CN(C(=O)Cn3cnnn3)CC[C@H]2N1 160642248 ZGUMZKBYUWPEMA-DTWKUNHWSA-N 264.289 -1.200 70 20 CAID CN(CC1(O)CCOCC1)C(=O)Cn1cnc(N)n1 160939576 CFDIRAHHKORDHE-UHFFFAOYSA-N 269.305 -1.140 70 20 CAID COC(=O)[C@H](O)CNC(=O)c1sccc1-n1cnnn1 217741021 VHUUYHWBOOTCGK-SSDOTTSWSA-N 297.296 -1.013 70 20 CAID N[C@H]1CCC[C@H](NC(=O)CN2CCNCC2=O)C1 161416637 IWGJELNEMSATNO-UWVGGRQHSA-N 254.334 -1.196 70 20 CAID Nc1ncn(CC(=O)N2CC[C@H]3NC(=O)CC[C@@H]3C2)n1 160045442 PKVNVOQQGZLGDL-RKDXNWHRSA-N 278.316 -1.013 70 20 CAID CN1C[C@@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)C(=O)N1 1348034306 KEJYUQUPNCCUAT-SSDOTTSWSA-N 290.276 -1.252 70 20 CAID COC(=O)[C@@H](O)CNC(=O)CCN1C(=O)CCC1=O 217681793 IGSCSDBFWIUEJO-ZETCQYMHSA-N 272.257 -1.824 70 20 CAID O=C1C[C@@H](C(=O)N2CC(O)(C3CC3)C2)NC(=O)N1 216963096 NNQBLWFQGATRFQ-ZETCQYMHSA-N 253.258 -1.432 70 20 CAID CCN1CCN(CC(=O)N2CCC[C@H]2CNC)C(=O)C1=O 161313644 NUTQAPGEMXEUNE-NSHDSACASA-N 296.371 -1.113 70 20 CAID COC(=O)[C@@H](O)CNC(=O)c1cnc2ccccn2c1=O 217675831 KKYWQRYMTYDAPQ-VIFPVBQESA-N 291.263 -1.042 70 20 CAID NC(=O)CONC(=O)c1cc(S(=O)(=O)F)c[nH]1 1346642388 RRWXXIFBDGUERH-UHFFFAOYSA-N 265.222 -1.180 70 20 CAID CNS(=O)(=O)N1CCC[C@@H](S(N)(=O)=O)C1 161025064 YCBIRULCNMKWSS-ZCFIWIBFSA-N 257.337 -1.797 70 20 CAID COC(=O)[C@H](O)CNC(=O)c1cnc2ccccn2c1=O 217675923 KKYWQRYMTYDAPQ-SECBINFHSA-N 291.263 -1.042 70 20 CAID O=c1cc(-c2nn[nH]n2)ncn1CCS(=O)(=O)F 1607091785 UWMYQPUJXBFHRT-UHFFFAOYSA-N 274.237 -1.277 70 20 CAID CC(C)[C@H](N)C(=O)NCC(=O)NCCNC(=O)N(C)C 160844897 HRTVWQWMTCSRBF-JTQLQIEISA-N 287.364 -1.527 70 20 CAID CN(Cc1nc(N)nc(N(C)C)n1)CC(C)(CO)CO 159573317 PDHHULDNHFXGJX-UHFFFAOYSA-N 284.364 -1.058 70 20 CAID Cn1nnc2c(=O)n(CCS(=O)(=O)F)cnc21 1349796835 ROJOMBHPBNIAAS-UHFFFAOYSA-N 261.238 -1.176 70 20 CAID Cn1ncc2c(=O)n(CCS(=O)(=O)F)nnc21 883953483 XEAYIBFSZRKJJK-UHFFFAOYSA-N 261.238 -1.176 70 20 CAID COC(=O)[C@@H](O)CNC(=O)Cn1nc2ccccn2c1=O 217738715 VSGMVWQDYRHIFQ-QMMMGPOBSA-N 294.267 -1.854 70 20 CAID O=C(NNC(=O)[C@@H]1CCN1)c1cc(S(=O)(=O)F)c[nH]1 1580733244 QIKCDGVLFRZMDO-LURJTMIESA-N 290.276 -1.204 70 20 CAID Nc1ncn(CC(=O)N2CC[C@@H]3NC(=O)CC[C@H]3C2)n1 160045893 PKVNVOQQGZLGDL-IUCAKERBSA-N 278.316 -1.013 70 20 CAID COC(=O)[C@@H](O)CNC(=O)c1nc2nccc(C)n2n1 217732597 AUHYXIWZKBHPAP-ZETCQYMHSA-N 279.256 -1.304 70 20 CAID COC(=O)[C@@H](O)CNC(=O)c1cc(S(=O)(=O)F)c[nH]1 1123742168 GNMWTEZOZZHRFQ-ZETCQYMHSA-N 294.260 -1.063 70 20 CAID Cn1cc(C(N)=O)c(=O)n(CCS(=O)(=O)F)c1=O 883953213 LYXYRFTVCQPELK-UHFFFAOYSA-N 279.249 -2.055 70 20 CAID O=C([C@H]1CCC[C@H]1C(=O)N1CC(O)C1)N1CC(O)C1 160705545 UJYSNRHPEGHHFV-PHIMTYICSA-N 268.313 -1.191 70 20 CAID CN(Cc1cn[nH]c1)C(=O)[C@@H]1CC(=O)NC(=O)N1 216681508 XDSALFHEOLZGNM-ZETCQYMHSA-N 251.246 -1.034 70 20 CAID C[C@H](N)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1 161023401 NBXXGUIBQORZDZ-QMMMGPOBSA-N 251.290 -1.058 70 20 CAID O=C(NC[C@H](O)C(=O)O)c1cc(S(=O)(=O)F)c[nH]1 1601523322 DIKBIQSVPGCXSB-LURJTMIESA-N 280.233 -1.152 70 20 CAID O=C1C[C@@H](C(=O)N2C[C@@H]3CNC[C@@H]3C2)NC(=O)N1 218328302 DWJHBGSTWJIHOS-RNJXMRFFSA-N 252.274 -1.738 70 20 CAID O=C(NCCNCCO)c1cc(S(=O)(=O)F)c[nH]1 1133982498 COQXOLTXBGZAJG-UHFFFAOYSA-N 279.293 -1.015 70 20 CAID N[C@@H]1CCC[C@H](NC(=O)CN2CCNCC2=O)C1 161416735 IWGJELNEMSATNO-ZJUUUORDSA-N 254.334 -1.196 70 20 CAID CNS(=O)(=O)NCc1ccc(S(N)(=O)=O)s1 161023929 HCIWSVPMVJVTES-UHFFFAOYSA-N 285.372 -1.051 70 20 CAID N[C@H]1CCC[C@@H](NC(=O)CN2CCNCC2=O)C1 161416443 IWGJELNEMSATNO-VHSXEESVSA-N 254.334 -1.196 70 20 CAID CCNS(=O)(=O)N1CCN(S(N)(=O)=O)CC1 161289412 FLBFATNYOSODKT-UHFFFAOYSA-N 272.352 -2.338 70 20 CAID COC(=O)[C@H](O)CNC(=O)c1nc2nccc(C)n2n1 217732683 AUHYXIWZKBHPAP-SSDOTTSWSA-N 279.256 -1.304 70 20 CAID O=C1CC[C@H]2CN(C(=O)Cn3cnnn3)CC[C@@H]2N1 160642357 ZGUMZKBYUWPEMA-IUCAKERBSA-N 264.289 -1.200 70 20 CAID CCN1CCN(CC(=O)N2CCC[C@@H]2CNC)C(=O)C1=O 161313508 NUTQAPGEMXEUNE-LLVKDONJSA-N 296.371 -1.113 70 20 CAID N[C@@H]1CCC[C@@H](NC(=O)CN2CCNCC2=O)C1 161416538 IWGJELNEMSATNO-NXEZZACHSA-N 254.334 -1.196 70 20 CAID CCCNS(=O)(=O)N1CCC[C@H](S(N)(=O)=O)C1 161025209 UKIYTJZJWXQTCG-QMMMGPOBSA-N 285.391 -1.016 70 20 CAID O=C([C@@H]1CCC[C@H]1C(=O)N1CC(O)C1)N1CC(O)C1 160705681 UJYSNRHPEGHHFV-GHMZBOCLSA-N 268.313 -1.191 70 20 CAID CCCNS(=O)(=O)N1CCN(S(N)(=O)=O)CC1 161022697 VJJMRFMAFFSOFT-UHFFFAOYSA-N 286.379 -1.948 70 20 CAID Nc1ncn(CC(=O)N2CC[C@@H]3NC(=O)CC[C@@H]3C2)n1 160045575 PKVNVOQQGZLGDL-BDAKNGLRSA-N 278.316 -1.013 70 20 CAID O=C1CNCCN1CC(=O)N1C[C@@H]2CCC[C@H](C1)N2 159620294 OPZSESZLNRRYKW-PHIMTYICSA-N 266.345 -1.229 70 20 CAID COC(=O)[C@@H](O)CNC(=O)Cn1ccc(=O)[nH]c1=O 217727371 ICKVYLADZYHUQI-LURJTMIESA-N 271.229 -2.813 70 20 CAID COC(=O)[C@H](O)CNC(=O)c1ccc(OCC(N)=O)cc1 217673991 RKGGYASWYUQDOD-SNVBAGLBSA-N 296.279 -1.186 70 20 CAID NS(=O)(=O)NCc1cccc(S(N)(=O)=O)c1 160824164 ISRJFMQCBCDUDI-UHFFFAOYSA-N 265.316 -1.373 70 20 CAID O=C1CC[C@@H]2CN(C(=O)Cn3cnnn3)CC[C@@H]2N1 160642109 ZGUMZKBYUWPEMA-BDAKNGLRSA-N 264.289 -1.200 70 20 CAID Cn1cc(C#N)c(=O)n(CCS(=O)(=O)F)c1=O 883953930 QUHWJMKQRRODGD-UHFFFAOYSA-N 261.234 -1.282 70 20 CAID CCS(=O)(=O)NCC(=O)NCCn1cccn1 159729710 NCTZWKXARPWTKX-UHFFFAOYSA-N 260.319 -1.061 70 20 CAID COCCN(CCO)C(=O)CCN1C(=O)CCC1=O 160634653 VAABAALAHDBHSR-UHFFFAOYSA-N 272.301 -1.007 70 20 CAID Cn1c(=O)ccn(CC(=O)N[C@@H]2CCC[C@H](N)C2)c1=O 160868670 ADCGKTFYKKLFTF-VHSXEESVSA-N 280.328 -1.067 70 20 CAID CO[C@]1(CNC(=O)Cn2cnc(N)n2)CCOC1 159845625 LWBTZJUETGMVQZ-JTQLQIEISA-N 255.278 -1.218 70 20 CAID NC(=O)COCCNC(=O)c1cc(S(=O)(=O)F)c[nH]1 1123649980 WSWMMZCJHATXHG-UHFFFAOYSA-N 293.276 -1.095 70 20 CAID CNS(=O)(=O)NCc1cccc(S(N)(=O)=O)c1 161019924 OPIUQVLNLGOHRS-UHFFFAOYSA-N 279.343 -1.112 70 20 CAID CN1C[C@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)C(=O)N1 1348034307 KEJYUQUPNCCUAT-ZETCQYMHSA-N 290.276 -1.252 70 20 CAID O=c1n(CCS(=O)(=O)F)nc2n1CCOC2 1353991053 VLUKUUVYQROMJS-UHFFFAOYSA-N 251.239 -1.126 70 20 CAID O=C1CC[C@@H]2CN(C(=O)Cn3cnnn3)CC[C@H]2N1 160641991 ZGUMZKBYUWPEMA-RKDXNWHRSA-N 264.289 -1.200 70 20 CAID CCS(=O)(=O)NCCN(C)CC(C)(CO)CO 159576051 DASJEBOLUBDPFQ-UHFFFAOYSA-N 268.379 -1.152 70 20 CAID O=C1CCN(CC(=O)N2CC(O)(C3CC3)C2)C(=O)N1 216963961 FYXXWQVZCDQBRX-UHFFFAOYSA-N 267.285 -1.088 70 20 CAID CCN1CCN(CC(=O)NCCCN)C(=O)C1=O 160123890 KPXABICYODSHET-UHFFFAOYSA-N 256.306 -1.858 70 20 CAID COC(=O)Cc1nnn(CCS(=O)(=O)F)n1 883953377 SOSILFAEZGPCSJ-UHFFFAOYSA-N 252.227 -1.312 70 20 CAID COC(=O)[C@@H](O)CNC(=O)c1sccc1-n1cnnn1 217740929 VHUUYHWBOOTCGK-ZETCQYMHSA-N 297.296 -1.013 70 20 CAID O=C1N[C@]2(CCOC2)C(=O)N1CCS(=O)(=O)F 1262033043 NIZWCEFGWPLBEN-QMMMGPOBSA-N 266.250 -1.003 70 20 CAID NC(=O)CONC(=O)c1sccc1-n1cnnn1 160656784 XJXOFYKZJXZJDH-UHFFFAOYSA-N 268.258 -1.130 70 20 CAID COC(=O)[C@H](CO)NC(=O)c1cc(S(=O)(=O)F)c[nH]1 1351578360 MBWNMDDAVLDLMF-ZETCQYMHSA-N 294.260 -1.063 70 20 CAID Cn1c(=O)c2nc(CN3CCC[C@@H]3CO)[nH]c2n(C)c1=O 161495052 IVSIQUHPTHEDCI-MRVPVSSYSA-N 293.327 -1.083 70 20 CAID C[C@@H](N)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1 161023650 NBXXGUIBQORZDZ-MRVPVSSYSA-N 251.290 -1.058 70 20 CAID Cn1c(=O)ccn(CC(=O)N[C@@H]2CCC[C@@H](N)C2)c1=O 160868943 ADCGKTFYKKLFTF-NXEZZACHSA-N 280.328 -1.067 70 20 CAID COC(=O)[C@@H](O)CNC(=O)CCn1ccccc1=O 217675059 MGORGNJBZJHDTE-VIFPVBQESA-N 268.269 -1.112 70 20 CAID NC(=O)[C@@H]1CCCC[C@H]1NC(=O)CN1CCNCC1=O 160873057 WMJKEDAUHSNNHS-NXEZZACHSA-N 282.344 -1.422 70 20 CAID O=C(NC(CO)CO)c1cc(S(=O)(=O)F)c[nH]1 1527976274 BDENRIWWNJHKAT-UHFFFAOYSA-N 266.250 -1.244 70 20 CAID Cn1c(=O)ccn(CC(=O)N[C@H]2CCC[C@@H](N)C2)c1=O 160869049 ADCGKTFYKKLFTF-ZJUUUORDSA-N 280.328 -1.067 70 20 CAID