smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)C[C@@H](O)c1cc2n(n1)CCCN(S(=O)(=O)c1cnn(C)c1)C2 218036189 IKRRKZTVDZDWQY-OAHLLOKOSA-N 368.463 -0.194 70 50 FBIA CCOc1ncccc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NS(C)(=O)=O 218455677 OKTIIWRNFKHATP-GWNIPJSYSA-N 355.416 -0.085 70 50 FBIA CO[C@@H]1CCOC[C@H]1NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 217015358 ZWPDXWZYUFHMJK-VXGBXAGGSA-N 355.372 -0.701 70 50 FBIA Cc1ccc(O[C@H]2COCC[C@H]2NC(=O)Cn2ccc(=O)[nH]c2=O)cn1 218335688 RFSDZMOFVBKSMV-KGLIPLIRSA-N 360.370 -0.407 70 50 FBIA CN1CCC(N(C)CC(=O)N2CCCn3nc([C@@H](O)CO)cc3C2)CC1 217071436 QCAVLNKZEKGGIZ-KRWDZBQOSA-N 365.478 -0.333 70 50 FBIA O=C(c1nc2ccccc2c(=O)[nH]1)N1CCn2nc([C@H](O)CO)cc2C1 217363608 XROAGWHKPNNCJL-CQSZACIVSA-N 355.354 -0.199 70 50 FBIA CSCC[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 218395692 QYPHTCCRDHLJEF-LBPRGKRZSA-N 365.463 -0.034 70 50 FBIA Cc1cn(CC(=O)NCc2csc(N3CCOCC3)n2)c(=O)[nH]c1=O 218316990 UCTWEWRGQNJMES-UHFFFAOYSA-N 365.415 -0.545 70 50 FBIA CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)OCCO3)[C@H]2CCO[C@H]21 218390378 YHVVEDQGWKRUDI-AQNFWKISSA-N 368.411 -0.107 70 50 FBIA NC(=O)c1csc(S(=O)(=O)N2CCn3nc([C@H](O)CO)cc3C2)c1 216906914 WWKPMLAAMUSOLL-LLVKDONJSA-N 372.428 -0.726 70 50 FBIA O=C(NC1CCS(=O)(=O)CC1)c1cncc(OS(=O)(=O)F)c1 1875382269 WRRKZBKLLPWQJS-UHFFFAOYSA-N 352.365 -0.018 70 50 FBIA O=C(c1nc(=O)[nH]c2ccccc12)N1CCn2nc([C@@H](O)CO)cc2C1 217151234 BKNJOEVRBMMNRA-AWEZNQCLSA-N 355.354 -0.199 70 50 FBIA O=C(CCn1ccc(=O)[nH]c1=O)NCCc1nc(-c2cccnc2)no1 217142356 ZPCGILJEQNAVCW-UHFFFAOYSA-N 356.342 -0.269 70 50 FBIA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCCc1nc(-c2cccnc2)no1 217180224 VIGQOAQCMUPTGA-UHFFFAOYSA-N 356.342 -0.282 70 50 FBIA NS(=O)(=O)N1CCN(C(=O)COc2ncnc3ccccc23)CC1 217340690 BQKLGVNALIHQOK-UHFFFAOYSA-N 351.388 -0.644 70 50 FBIA O=C(c1nc(=O)[nH]c2ccccc12)N1CCn2nc([C@H](O)CO)cc2C1 217151243 BKNJOEVRBMMNRA-CQSZACIVSA-N 355.354 -0.199 70 50 FBIA Cc1ccn2c(C(=O)N3CCCn4nc([C@@H](O)CO)cc4C3)nnc2n1 217892467 WYBGCYULGHTCAB-ZDUSSCGKSA-N 357.374 -0.299 70 50 FBIA Cn1c(Cn2cccn2)nnc1[C@H]1C[C@@H](NC(=O)CN2CCOCC2)C1 218552108 DWUVMHUSVQTVND-HDJSIYSDSA-N 359.434 -0.246 70 50 FBIA CC(C)C(=O)N1CCN(C(=O)CCn2cccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 216630810 QOUZWWOBGOIRBM-KGLIPLIRSA-N 368.459 -0.234 70 50 FBIA Cc1cc(O)n2nc(CC(=O)N3CCN(Cc4nnc[nH]4)CC3)nc2n1 217574949 OWQGISXTXIJZLL-UHFFFAOYSA-N 357.378 -0.857 70 50 FBIA COCCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2ccc(=O)n(C)n2)C1 218194960 XTVSRSMYDZERQI-PHIMTYICSA-N 362.390 -0.814 70 50 FBIA O=C(CCn1cnnn1)N[C@H]1C[C@H](c2cc(N3CC[C@H](O)C3)ncn2)C1 218243794 ZISMYMDAZXBETN-XQQFMLRXSA-N 358.406 -0.513 70 50 FBIA COc1ccc([C@H](NC(=O)Cn2ccc(=O)[nH]c2=O)[C@H]2C[C@H](O)C2)cn1 218052200 KAGKXKKXFNBPOJ-OZVIIMIRSA-N 360.370 -0.431 70 50 FBIA NC(=O)COc1cccc(C(=O)N2CCn3nc([C@@H](O)CO)cc3C2)c1 217078050 QIXZWYDJAIOBAI-HNNXBMFYSA-N 360.370 -0.571 70 50 FBIA CN(CC(C)(C)CN1CCOCC1)C(=O)Cn1ccc(=O)n(C)c1=O 160114676 RMPQQIILOFCQMF-UHFFFAOYSA-N 352.435 -0.636 70 50 FBIA CN1CCN(c2cc(N3CCCn4nc(CO)cc4C3)nc(N)n2)CC1 217389779 ICKODDWINUJJMP-UHFFFAOYSA-N 358.450 -0.090 70 50 FBIA O=C1CN(CC(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)CCN1 218091700 LHUWOMPTOUCMSR-CHWSQXEVSA-N 354.432 -0.635 70 50 FBIA Nc1nc(CC(=O)N[C@@H]2CCOC[C@H]2OCc2ccccn2)cc(=O)[nH]1 218333914 GMNSSSHSLWICGH-ZIAGYGMSSA-N 359.386 -0.220 70 50 FBIA Cc1cc(S(=O)(=O)NCC(=O)N[C@@H](C)c2n[nH]c(=O)[nH]2)ccc1F 217801833 UELTYQZYTQQGSJ-QMMMGPOBSA-N 357.367 -0.299 70 50 FBIA CN(C)[C@@H]1[C@@H](NC(=O)c2cc(S(N)(=O)=O)ccc2F)[C@H]2CCO[C@H]21 218122234 WSUYGFROIVKTFP-GJQVQUKXSA-N 357.407 -0.080 70 50 FBIA COCCn1c(C)cc(C)c(C(=O)N2CCN(S(C)(=O)=O)CC2)c1=O 218512675 DGQADQZUHVFTNZ-UHFFFAOYSA-N 371.459 -0.171 70 50 FBIA O=C(CN1CCN(c2ncccn2)CC1)N1CCn2nc(CO)cc2C1 217190360 HASOMEKRSZVUEJ-UHFFFAOYSA-N 357.418 -0.670 70 50 FBIA Cc1nc2nc(CN3CCCn4nc([C@H](O)CO)cc4C3)cc(O)n2n1 217602558 GNMQDDLYXQONSU-CQSZACIVSA-N 359.390 -0.234 70 50 FBIA NC(=O)COc1cccc(C(=O)N2CCn3nc([C@H](O)CO)cc3C2)c1 217078078 QIXZWYDJAIOBAI-OAHLLOKOSA-N 360.370 -0.571 70 50 FBIA O=C(CCn1cnnn1)N[C@H]1C[C@H](c2cc(N3CC[C@@H](O)C3)ncn2)C1 218243738 ZISMYMDAZXBETN-FRRDWIJNSA-N 358.406 -0.513 70 50 FBIA Cc1nc2nc(CN3CCCn4nc([C@@H](O)CO)cc4C3)cc(O)n2n1 217602467 GNMQDDLYXQONSU-AWEZNQCLSA-N 359.390 -0.234 70 50 FBIA CC(=O)N[C@@H]1[C@@H](NS(=O)(=O)c2c(C)nn(C)c2Cl)[C@H]2CCO[C@H]21 218476063 FEVYIHVOFSOFMF-LMLFDSFASA-N 362.839 -0.048 70 50 FBIA O=S(=O)(N[C@@H]1COCC[C@@H]1OCCO)c1cccc2c1OCCO2 218591365 KUWNMLBDPCKQBU-NEPJUHHUSA-N 359.400 -0.098 70 50 FBIA O=C(c1nc2ccccc2c(=O)[nH]1)N1CCn2nc([C@@H](O)CO)cc2C1 217363522 XROAGWHKPNNCJL-AWEZNQCLSA-N 355.354 -0.199 70 50 FBIA COCCNS(=O)(=O)c1c2c(c(OC)c3c1OCO3)C(=O)N(C)CC2 217946137 IVKDKKJOHVUNLB-UHFFFAOYSA-N 372.399 -0.023 70 50 FBIA biogenic Cn1nnnc1SCCNC(=O)C1CCN(C(=O)[C@H]2CCCO2)CC1 218194435 DAJNGXAABUKBNN-GFCCVEGCSA-N 368.463 -0.164 70 50 FBIA O=C(Cn1c(=O)oc2ccccc21)N1CCn2nc([C@@H](O)CO)cc2C1 217520510 FQEJVKQXXNLILT-AWEZNQCLSA-N 358.354 -0.141 70 50 FBIA COCCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2ccc(=O)n(C)n2)C1 218778147 XTVSRSMYDZERQI-XYPYZODXSA-N 362.390 -0.814 70 50 FBIA CCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)C1 218099587 VKLCDAILDYGSOI-AOOOYVTPSA-N 362.390 -0.920 70 50 FBIA COc1ccc([C@@H](NC(=O)Cn2ccc(=O)[nH]c2=O)[C@H]2C[C@H](O)C2)cn1 218052127 KAGKXKKXFNBPOJ-BFQNTYOBSA-N 360.370 -0.431 70 50 FBIA COc1nc2ccccc2nc1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O 217501526 VPCLATWMIGQHHH-ZIAGYGMSSA-N 365.411 -0.155 70 50 FBIA Cc1cc(O)n2nc(CC(=O)NCc3nc(-c4cnccn4)n[nH]3)nc2n1 217763119 ZJFHKXROJSFWAI-UHFFFAOYSA-N 366.345 -0.428 70 50 FBIA O=C(CCCc1nc(-c2ccncc2)no1)N[C@@H]1CS(=O)(=O)C[C@H]1O 218621380 OPURJHKAPBTYBL-VXGBXAGGSA-N 366.399 -0.272 70 50 FBIA CN1CCC(N(C)CC(=O)N2CCCn3nc([C@H](O)CO)cc3C2)CC1 217071471 QCAVLNKZEKGGIZ-QGZVFWFLSA-N 365.478 -0.333 70 50 FBIA COc1ccc(N2C[C@@H](NC(=O)c3c[nH]nc3-n3cnnn3)CC2=O)cc1 218739967 ACDZSCBGCVDUHW-JTQLQIEISA-N 368.357 -0.071 70 50 FBIA Cc1nc2c(c(=O)n1C)CN(C(=O)CN(C)[C@@H]1CCS(=O)(=O)C1)C2 218538210 SGXRXLOERWROHG-LLVKDONJSA-N 354.432 -0.950 70 50 FBIA Cc1cc(O)n2nc(CC(=O)N3CCn4nc([C@H](C)O)cc4C3)nc2n1 217597929 XLEZYKRTSAOSBR-JTQLQIEISA-N 357.374 -0.027 70 50 FBIA COCC(=O)N1CCN(C)C[C@@H]1C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 218068693 GNFUNJILEMMBQM-CQSZACIVSA-N 361.402 -0.739 70 50 FBIA Cc1cc(O)n2nc(CC(=O)N3CCn4nc([C@@H](C)O)cc4C3)nc2n1 217597848 XLEZYKRTSAOSBR-SNVBAGLBSA-N 357.374 -0.027 70 50 FBIA COc1ccc(N2C[C@H](NC(=O)c3c[nH]nc3-n3cnnn3)CC2=O)cc1 218740019 ACDZSCBGCVDUHW-SNVBAGLBSA-N 368.357 -0.071 70 50 FBIA Cc1cnn(C)c1S(=O)(=O)N1CCCn2nc([C@H](O)CO)cc2C1 217023618 NWGJLJRXWZUDMB-CYBMUJFWSA-N 355.420 -0.455 70 50 FBIA Cn1c(=O)[nH]cc(CC(=O)NCc2nc(Cc3ccccc3)no2)c1=O 218331917 LQIJJERPOVAYSA-UHFFFAOYSA-N 355.354 -0.094 70 50 FBIA Cc1ccc(O[C@H]2COCC[C@H]2NC(=O)Cc2c[nH]c(=O)[nH]c2=O)cn1 218233167 NCAPNVPMSZXWCQ-KGLIPLIRSA-N 360.370 -0.338 70 50 FBIA O=C(Cc1c[nH]c(=O)[nH]c1=O)NC[C@@H](c1cccnc1)N1CCOCC1 217549776 QZWCKXIWNWIONM-AWEZNQCLSA-N 359.386 -0.810 70 50 FBIA Cc1nnnn1Cc1ccc(C(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)cc1 217989435 AXDQCEXJVUSBBH-CABCVRRESA-N 374.401 -0.581 70 50 FBIA Cc1cc(S(=O)(=O)NCC(=O)N[C@H](C)c2n[nH]c(=O)[nH]2)ccc1F 217801914 UELTYQZYTQQGSJ-MRVPVSSYSA-N 357.367 -0.299 70 50 FBIA Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCn2nc(CO)cc2C1 217854765 RQTXETBNCUJKBM-UHFFFAOYSA-N 350.400 -0.013 70 50 FBIA CC(=O)N[C@@H]1[C@@H](NC(=O)c2cnc3c(O)cccn3c2=O)[C@H]2CCO[C@H]21 218332631 JYSURRLJTSDTPO-GJQVQUKXSA-N 358.354 -0.578 70 50 FBIA CCN1CCN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CC1 216936178 AZZRWHYCZOXYHN-KGLIPLIRSA-N 366.491 -0.806 70 50 FBIA CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)Cc2n[nH]c3ccccc23)[C@H]2CCO[C@H]21 218234437 IFENRVAMQKVNHK-CXOGBFNASA-N 364.427 -0.073 70 50 FBIA NC(=O)c1csc(S(=O)(=O)N2CCn3nc([C@@H](O)CO)cc3C2)c1 216906885 WWKPMLAAMUSOLL-NSHDSACASA-N 372.428 -0.726 70 50 FBIA CNc1ncc(C(=O)N[C@H]2C[C@@H](c3nnc(CO)n3CCOC)C2)cn1 218734435 PTGCUMIUTBRBTN-UMSPYCQHSA-N 361.406 -0.076 70 50 FBIA CC(=O)N1CCOc2ccc(S(=O)(=O)N[C@@H]3COCC[C@H]3O)cc21 217618815 AMSLNWYAPCYXOP-TZMCWYRMSA-N 356.400 -0.140 70 50 FBIA CN(C)C[C@H](O)c1cc2n(n1)CCCN(S(=O)(=O)c1cnn(C)c1)C2 218036280 IKRRKZTVDZDWQY-HNNXBMFYSA-N 368.463 -0.194 70 50 FBIA COCCn1c(C)cc(C)c(C(=O)NCCS(=O)(=O)N(C)C)c1=O 218476636 ZVIOFXFLBDLCBX-UHFFFAOYSA-N 359.448 -0.267 70 50 FBIA NCC1CCN(c2nccc(N3CCN[C@@H]4CS(=O)(=O)C[C@@H]43)n2)CC1 216663060 AUNGYUHSFZABAI-KGLIPLIRSA-N 366.491 -0.773 70 50 FBIA COCC(=O)N1CCN(C)C[C@H]1C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1 218068770 GNFUNJILEMMBQM-AWEZNQCLSA-N 361.402 -0.739 70 50 FBIA Nc1nnc([C@@H](NC(=O)Cc2c[nH]c(=O)[nH]c2=O)c2ccccc2)s1 218300808 CWXUXKFNUKVHCW-NSHDSACASA-N 358.383 -0.055 70 50 FBIA CC(C)C(=O)N1CCN(C(=O)Cn2ccnc2)[C@@H]2CS(=O)(=O)C[C@@H]21 216816562 FMGBDYALXOOIJJ-OLZOCXBDSA-N 354.432 -0.625 70 50 FBIA O=C(c1nc2ccccc2[nH]c1=O)N1CCN(CCn2cncn2)CC1 218519438 ARMJHFBSTGMEPZ-UHFFFAOYSA-N 353.386 -0.027 70 50 FBIA Cn1c(Cn2cccn2)nnc1[C@H]1C[C@H](NC(=O)CN2CCOCC2)C1 217999576 DWUVMHUSVQTVND-OKILXGFUSA-N 359.434 -0.246 70 50 FBIA Cc1noc(C)c1CO[C@H]1CCOC[C@H]1NC(=O)CN1CC(=O)NC1=O 218606923 SUJIXTCHXFLZCS-OLZOCXBDSA-N 366.374 -0.366 70 50 FBIA Cc1ccn2c(C(=O)N3CCCn4nc([C@H](O)CO)cc4C3)nnc2n1 217892545 WYBGCYULGHTCAB-CYBMUJFWSA-N 357.374 -0.299 70 50 FBIA CC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cc(=O)n(C)c(=O)n1C 218572664 BJWQJSRCKPUWPF-TZMCWYRMSA-N 351.403 -0.046 70 50 FBIA O=C(Cc1c[nH]c(=O)[nH]c1=O)NC[C@H](c1cccnc1)N1CCOCC1 217549857 QZWCKXIWNWIONM-CQSZACIVSA-N 359.386 -0.810 70 50 FBIA O=C(Cn1c(=O)oc2ccccc21)N1CCn2nc([C@H](O)CO)cc2C1 217520592 FQEJVKQXXNLILT-CQSZACIVSA-N 358.354 -0.141 70 50 FBIA CCc1cc(N2CCN(C(=O)Cc3c[nH]c(=O)n(C)c3=O)CC2)ncn1 218683944 OZSCQTCBWRZZHL-UHFFFAOYSA-N 358.402 -0.683 70 50 FBIA Nc1nnc([C@H](NC(=O)Cc2c[nH]c(=O)[nH]c2=O)c2ccccc2)s1 218300854 CWXUXKFNUKVHCW-LLVKDONJSA-N 358.383 -0.055 70 50 FBIA CN1C(=O)C[C@@H](CNC(=O)Cc2c[nH]c(=O)n(C)c2=O)c2ccccc21 217042993 FRMNJASGKOMDBJ-NSHDSACASA-N 356.382 -0.117 70 50 FBIA Cn1nnnc1SCCNC(=O)C1CCN(C(=O)[C@@H]2CCCO2)CC1 218194363 DAJNGXAABUKBNN-LBPRGKRZSA-N 368.463 -0.164 70 50 FBIA Cc1cnn(C)c1S(=O)(=O)N1CCCn2nc([C@@H](O)CO)cc2C1 217023581 NWGJLJRXWZUDMB-ZDUSSCGKSA-N 355.420 -0.455 70 50 FBIA CN1C(=O)C[C@H](CNC(=O)Cc2c[nH]c(=O)n(C)c2=O)c2ccccc21 217043025 FRMNJASGKOMDBJ-LLVKDONJSA-N 356.382 -0.117 70 50 FBIA CNS(=O)(=O)c1ccc(CCC(=O)NCCN2CCNC2=O)cc1 218095597 FQNAYKPUSJQWNW-UHFFFAOYSA-N 354.432 -0.331 70 50 FBIA Cc1sc2nc(CCNC(=O)CN3CC(=O)NC3=O)[nH]c(=O)c2c1C 218226505 UGTRUWPTVGXRJT-UHFFFAOYSA-N 363.399 -0.188 70 50 FBIA CO[C@@H]1COCC[C@H]1NS(=O)(=O)c1ccc2[nH]c(=O)n(C)c(=O)c2c1 218521103 JUCVVZGWPBJILO-CHWSQXEVSA-N 369.399 -0.691 70 50 FBIA Cc1cc(N2CCN(C(=O)[C@@H]3CCCN3S(C)(=O)=O)CC2)nc(N)n1 218766043 ACGAAESXYLAUMC-LBPRGKRZSA-N 368.463 -0.560 70 50 FBIA CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCN(Cc2nccn2C)CC1 217451454 XLGJPVXOJGURFC-HNNXBMFYSA-N 359.434 -0.465 70 50 FBIA Cc1nc2c(c(=O)n1C)CN(C(=O)CN(C)[C@H]1CCS(=O)(=O)C1)C2 218538286 SGXRXLOERWROHG-NSHDSACASA-N 354.432 -0.950 70 50 FBIA CS(=O)(=O)N1CCN(C(=O)c2ccc(OS(=O)(=O)F)cc2)CC1 1875374268 HUIXNVAFTLTITB-UHFFFAOYSA-N 366.392 -0.003 70 50 FBIA