smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(Cc1ccc2ccccc2c1)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 917195765 XHXMIZOMPCEVOX-UHFFFAOYSA-N 500.001 4.359 50 20 KIGD C[C@@H](SCc1nc(O)c2c(-c3ccccc3)csc2n1)C(=O)NNC(=O)c1ccc(Cl)nc1 917250662 DDMOTCYBYVRYIW-GFCCVEGCSA-N 500.005 4.195 50 20 KIGD N#CCCn1cc(/C=C(/C#N)C(=O)NC2CCN(Cc3ccccn3)CC2)c(-c2ccc(Cl)cc2)n1 918608162 FAVUZUHONUVDCS-PGMHBOJBSA-N 500.006 4.200 50 20 KIGD Cc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1 254531518 QTHRGBBTGNWMTN-UHFFFAOYSA-N 500.005 4.460 50 20 KIGD aggregator COc1ccc(C(=O)O[C@@H]2C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[S@](=O)C2)c(OC)c1 725327022 SJOLEJUQAAQNDC-GLLROPADSA-N 552.765 4.327 50 20 KIGD O=C(NN=Cc1cnn(Cc2ccccc2Cl)c1)c1ccccc1NS(=O)(=O)c1cccs1 767058533 KMGZZXKQGFLFLD-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD COc1cccc(-c2nnc(SCC(=O)NNC(=O)c3cccs3)n2-c2ccc(Cl)cc2)c1 11461620 XBYPCJYJHBFLGM-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD CN1CCN(c2ccc(NC(=O)/C(C#N)=C/c3cn(CCC#N)nc3-c3ccccc3)cc2Cl)CC1 749225142 FYEJVJCGNJHRDS-LTGZKZEYSA-N 500.006 4.415 50 20 KIGD N#CCCn1cc(/C=C(/C#N)C(=O)NC2CCN(Cc3ccncc3)CC2)c(-c2ccc(Cl)cc2)n1 918628563 KAJQYKXPIIQQPT-JWGURIENSA-N 500.006 4.200 50 20 KIGD O=C(Cc1csc2ccccc12)NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 916096269 AGXDYFKSWLOVLM-UHFFFAOYSA-N 500.001 4.359 50 20 KIGD COc1ccc(C(=O)O[C@H]2CS[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O)c(OC)c1 725327040 UNNBVXMRTHYQGO-IARZGTGTSA-N 552.765 4.282 50 20 KIGD COc1ccccc1-c1nnc(SCC(=O)NNC(=O)c2cccs2)n1-c1ccc(Cl)cc1 21135842 BPENTBLUUDPXKP-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD O=C(CCl)N[C@@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 2048464841 REFAVUFYPFWJGH-SWAPHQFDSA-N 589.004 4.348 50 20 KIGD CN1CCN(c2ccc(NC(=O)/C(C#N)=C\c3cn(CCC#N)nc3-c3ccccc3)cc2Cl)CC1 749225143 FYEJVJCGNJHRDS-PGMHBOJBSA-N 500.006 4.415 50 20 KIGD Cc1ncsc1-c1ccc(CN2C[C@H](O)C[C@H]2C(=O)NC(=O)[C@@H](NC(=O)COCCOCCCCCCCl)C(C)(C)C)cc1 2114268541 BXIAIIQEOOGBLL-UWPQIUOOSA-N 651.270 4.060 50 20 KIGD O=C(Cl)Oc1c(I)cc(I)cc1I 167058253 AGSILTCGGYRETG-UHFFFAOYSA-N 534.256 4.238 50 20 KIGD C[C@H](SCc1nc(O)c2c(-c3ccccc3)csc2n1)C(=O)NNC(=O)c1ccc(Cl)nc1 917250664 DDMOTCYBYVRYIW-LBPRGKRZSA-N 500.005 4.195 50 20 KIGD CC(C)[C@@H](NC(=O)CCOCCNC(=O)O[C@H]1C/C=C/CCCC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2332239659 MEJVQLRFVAZXDV-SQWLOPKASA-N 811.890 4.345 50 20 KIGD COc1ccc(-n2c(SCC(=O)NNC(=O)c3cccs3)nnc2-c2ccccc2)cc1Cl 9023513 IGDONUJIGFLVRX-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD CN1CCN(c2cccc(Cl)c2C=NNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 915948913 WLMKBZZJILYARN-UHFFFAOYSA-N 500.006 4.103 50 20 KIGD O=C(NN=Cc1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)C1CCN(c2ncccn2)CC1 728783387 NPEQMSZMYQSEMM-UHFFFAOYSA-N 500.006 4.409 50 20 KIGD Cn1cc(C(=O)NNC(=O)[C@@H]2Cc3ccccc3CN2Cc2ccccc2)c(-c2ccccc2Cl)n1 731188451 ADWHCMBEIMSCFM-VWLOTQADSA-N 500.002 4.129 50 20 KIGD CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2[nH]c(-c3ccc(Oc4ccccc4)cc3F)c3c(=N)ncnc2-3)C1)N1CCN(C2COC2)CC1 1887514149 DXYXDIIUYVIETB-WDUDZKHBSA-N 665.774 4.197 50 20 KIGD N#CCCn1cc(/C=C(\C#N)C(=O)NC2CCN(Cc3ccncc3)CC2)c(-c2ccc(Cl)cc2)n1 918628557 KAJQYKXPIIQQPT-CJLVFECKSA-N 500.006 4.200 50 20 KIGD COC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(NC(=O)CCCCCl)cc1)C2=O 2048531998 VFXURDLFSFKCLE-UHFFFAOYSA-N 510.978 4.218 50 20 KIGD O=C(NN=Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C1CCN(c2ncccn2)CC1 728783640 AUWYQTDKUQAHBZ-UHFFFAOYSA-N 500.006 4.409 50 20 KIGD CC1(C)O[C@H]2[C@@H](O1)[C@@H](C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H]1OC(C)(C)O[C@H]21 137535312 GOQCTYCWBCBYGE-QBROEMLDSA-N 505.571 4.377 50 20 KIGD CC(C)[C@@H](NC(=O)CCOCCNC(=O)O[C@@H]1C/C=C/CCCC1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 2332239660 MEJVQLRFVAZXDV-YOQCVAFLSA-N 811.890 4.345 50 20 KIGD COc1ccc(-n2c(SCC(=O)NNC(=O)c3cccs3)nnc2-c2ccccc2Cl)cc1 8752406 GFUXNVYOOAKGID-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD COc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 11209047 LNGMRWNEKSMYGQ-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD Cn1cc(C(=O)NNC(=O)[C@H]2Cc3ccccc3CN2Cc2ccccc2)c(-c2ccccc2Cl)n1 731188450 ADWHCMBEIMSCFM-RUZDIDTESA-N 500.002 4.129 50 20 KIGD COc1ccccc1-n1c(SCC(=O)NNC(=O)c2cccc(Cl)c2)nnc1-c1cccs1 792714828 MYUJVRJTVZEVPW-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD Cc1ncsc1-c1ccc(CN2C[C@H](O)C[C@H]2C(=O)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCCCCCCl)C(C)(C)C)cc1 1857790610 XKOQBLMOFKMYPC-WYMKREKISA-N 827.482 4.126 50 20 KIGD Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NNC(=O)[C@@H]1Cc2ccccc2CN1Cc1ccccc1 215858031 AIQRLPOAURSYQF-DEOSSOPVSA-N 500.002 4.222 50 20 KIGD COc1ccccc1-n1c(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nnc1-c1cccs1 23545746 VYAXFJBLVVEIDD-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD O=C(Cn1c(-c2cccs2)n[nH]c1=S)NNC(=O)c1ccc(COc2ccc(Cl)cc2)cc1 16644831 JSWFCOHKAKFSLW-UHFFFAOYSA-N 500.005 4.363 50 20 KIGD Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NNC(=O)[C@H]1Cc2ccccc2CN1Cc1ccccc1 215858082 AIQRLPOAURSYQF-XMMPIXPASA-N 500.002 4.222 50 20 KIGD O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCSC(=O)c1ccccc1P(c1ccccc1)c1ccccc1 2088642710 LVHLJGNQTWWHMJ-YXSDWHQUSA-N 723.898 4.210 50 20 KIGD COc1ccc(-c2nnc(SCC(=O)NNC(=O)c3cccs3)n2-c2ccc(Cl)cc2)cc1 799206664 LRNSBICGUPFEHZ-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD COc1ccccc1-n1c(SCC(=O)NNC(=O)c2ccccc2Cl)nnc1-c1cccs1 792714402 DWQHIBPXJHSOAX-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD O=C(CSc1nnc(COc2ccccc2Cl)n1-c1ccccc1)NNC(=O)c1cccs1 23557647 RLGDJBMKNMRMCP-UHFFFAOYSA-N 500.005 4.115 50 20 KIGD N#CCCn1cc(/C=C(\C#N)C(=O)NC2CCN(Cc3ccccn3)CC2)c(-c2ccc(Cl)cc2)n1 918608151 FAVUZUHONUVDCS-LTGZKZEYSA-N 500.006 4.200 50 20 KIGD COc1ccc(-n2c(SCC(=O)NNC(=O)c3cccs3)nnc2-c2ccc(Cl)cc2)cc1 21608850 QMAIJCIEHURXSC-UHFFFAOYSA-N 500.005 4.211 50 20 KIGD