smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)NNC(=O)Nc1ccccc1	63598832	PESZBXGXRRMXJO-UHFFFAOYSA-N	446.576	4.046	50	30	IIGC	
COc1ccc(C=NNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	3111073	AFJYDUKUWVQRMW-UHFFFAOYSA-N	440.853	4.129	50	30	IIGC	
O=C(NNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccc(Cl)cc1	1028687	PQMFAXQDLFPWRW-UHFFFAOYSA-N	443.212	4.273	50	30	IIGC	
CSc1c(C#N)c(-c2cccs2)nn1CC(=O)N/N=C/c1c(F)cccc1Cl	1037384	MAQQXZULMJQVPT-LSFURLLWSA-N	433.921	4.148	50	30	IIGC	
CC(C)(O)C(C)(C)OB(O)c1cc(OC(F)(F)F)cc(O[Si](C)(C)C(C)(C)C)c1	604936632	XRHFPPHBWPDDLV-UHFFFAOYSA-N	436.352	4.223	50	30	IIGC	
CC(C)(C)c1cc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)n(Cc2ccccc2)n1	1047709	WIXYTIQGYAQJGI-UHFFFAOYSA-N	444.457	4.323	50	30	IIGC	
Cc1nc(-c2nc(-c3c(C(=O)NNC(=O)Nc4ccccc4)noc3C)cs2)cs1	3119958	VWXPPWQVBYSGOA-UHFFFAOYSA-N	440.510	4.005	50	30	IIGC	
O=C(CSCC(=O)Nc1ccc(OC(F)(F)F)cc1)N/N=C/c1ccc(Cl)cc1	3129174	NFLHLJVYQSFHCB-NUGSKGIGSA-N	445.850	4.061	50	30	IIGC	
O=P(CCO[P@](=O)(CCCl)OCCCl)(OCCCl)OCCCl	111403056	CJOFOMGFGJRPFD-NRFANRHFSA-N	440.024	4.394	50	30	IIGC	
c1ccc(P(CCOCCP(c2ccccc2)c2cccnc2)c2cccnc2)cc1	2381437	IUWACBZDGMMMSR-UHFFFAOYSA-N	444.455	4.059	50	30	IIGC	
O=C(NN=Cc1cccs1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	254508976	FDQWXQJIONVIIZ-UHFFFAOYSA-N	426.338	4.394	50	30	IIGC	
C[S@](=O)(=N/C=C(\C#N)S(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1	6143264	JPOUULOXNTWJQO-RQFVKHKJSA-N	449.863	4.049	50	30	IIGC	
N#C/C(=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccccc1	20443409	QQZAPKVOZUKLFL-NJNXFGOHSA-N	443.572	4.232	50	30	IIGC	
N#C/C(=C/c1ccccc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1	33365306	CJSVTABFSUZUKM-PLRJNAJWSA-N	443.572	4.347	50	30	IIGC	
Cc1ccc(S(=O)(=O)NC(=O)NNc2c(Cl)cc(Cl)cc2C(F)(F)F)cc1	1043671	VAWNKISCKUJNPM-UHFFFAOYSA-N	442.246	4.336	50	30	IIGC	
CC(C)NC(=O)NNC(=O)c1cccc(COc2ccc(C3SCCS3)cc2)c1	12369668	RDWIWRIUEFQNHC-UHFFFAOYSA-N	431.583	4.097	50	30	IIGC	
O=P(CCO[P@@](=O)(CCCl)OCCCl)(OCCCl)OCCCl	111403054	CJOFOMGFGJRPFD-OAQYLSRUSA-N	440.024	4.394	50	30	IIGC	
C[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccco1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	12367256	RBGJCBMWVXZXSV-ROWXLNAWSA-N	438.421	4.122	50	30	IIGC	
CN(NC(=O)c1ccc(Cl)cc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl	1046935	WJFBCCRKLMQDJD-UHFFFAOYSA-N	441.677	4.113	50	30	IIGC	
Cc1cc(-c2nc(C)c(C(=O)NNC(=O)Nc3ccc(Cl)cc3Cl)s2)no1	1031503	AHKNSXOQOGZCIJ-UHFFFAOYSA-N	426.285	4.188	50	30	IIGC	
CCCCN(C)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N	3138267	ZVHVMRPVYXWTSW-UHFFFAOYSA-N	431.408	4.205	50	30	IIGC	
O=C(CO/N=C/c1ccc(Cl)cc1Cl)NNC(=O)c1ccc(Cl)cc1Cl	8616537	LGZUNBWLUPUABS-QPSGOUHRSA-N	435.094	4.112	50	30	IIGC	
CSc1sc(C(=O)NNC(=S)Nc2ccccc2Cl)c2c1[C@H](O)CCC2	2151571	BNBJAIPXATVGGA-GFCCVEGCSA-N	428.004	4.125	50	30	IIGC	
O=C(NNC(=S)Nc1cc(Cl)ccc1Cl)C(O)(c1ccccc1)c1ccccc1	1033209	RTFLSAQVNHNOGK-UHFFFAOYSA-N	446.359	4.247	50	30	IIGC	
O=C(NNC(=O)Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1	1028245	NBMACJYXSHLDJM-UHFFFAOYSA-N	438.284	4.342	50	30	IIGC	
O=C(CSCc1cccc2ccccc12)NNC(=O)c1ccccc1Br	8647818	DIHRKVUSAZKTTD-UHFFFAOYSA-N	429.339	4.297	50	30	IIGC	
CSc1sc(C(=O)NNC(=S)Nc2ccccc2Cl)c2c1[C@@H](O)CCC2	2151573	BNBJAIPXATVGGA-LBPRGKRZSA-N	428.004	4.125	50	30	IIGC	
CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N/N=C/c3c(F)cccc3Cl)ccc12	12368438	BYCQTEJJLMHEJG-XIXVAHAYSA-N	430.863	4.456	50	30	IIGC	
Cc1c(C)c(C)c(CSCC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(C)c1C	8618009	PIUVWEMNLYBZRM-UHFFFAOYSA-N	441.018	4.125	50	30	IIGC	
COc1cc(C(F)(F)F)nc2c(C(=O)NNC(=O)c3ccc(Cl)cc3)scc12	1039356	CXRRUUQFQVQGRW-UHFFFAOYSA-N	429.807	4.052	50	30	IIGC	
C[C@@H](CN(C)C)CC(CNC(=O)N(CCCl)N=O)(c1ccccc1)c1ccccc1	33876156	HVRKBMKIFXIHBP-LJQANCHMSA-N	430.980	4.492	50	30	IIGC	
COc1ccc(/C=N/NC(=O)CSC2CN(C(c3ccccc3)c3ccccc3)C2)cc1	59846852	BLKXRHHHEWFOMN-JVWAILMASA-N	445.588	4.352	50	30	IIGC	
O=C(NNC(=O)c1ccc(C#Cc2ccccc2)o1)Nc1ccc(OC(F)(F)F)cc1	1039844	DVOGQBMSZXFFQL-UHFFFAOYSA-N	429.354	4.045	50	30	IIGC	
C[C@H]1CCc2c(sc3ncn(CC(=O)N/N=C/c4ccc(Cl)cc4Cl)c(=O)c23)C1	8636653	VVFAONPAOLIXBG-PCFHJBBPSA-N	449.363	4.040	50	30	IIGC	
C[S@](=O)(=N/C=C(\C#N)C(=O)c1ccco1)c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	8648465	RBGJCBMWVXZXSV-OHXYEUORSA-N	438.421	4.122	50	30	IIGC	
Cc1c(C)c(C)c(CSCC(=O)NNC(=S)NCCc2ccccc2)c(C)c1C	2152134	HPBPFBNJXDOKJQ-UHFFFAOYSA-N	429.655	4.200	50	30	IIGC	
CCOC(=O)/C(C#N)=C(\N=C(\N)c1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1	12369650	PFPYVAWLVHEMIO-VLGSPTGOSA-N	436.821	4.474	50	30	IIGC	
C[C@@H]1CCc2c(sc3ncn(CC(=O)N/N=C/c4ccc(Cl)cc4Cl)c(=O)c23)C1	1033762	VVFAONPAOLIXBG-CCOKCROXSA-N	449.363	4.040	50	30	IIGC	
O=C(NNC(=O)c1csc(-c2ccc(C(F)(F)F)cn2)n1)Nc1ccc(Cl)cc1	1035784	AMRAFKOCDDUZPG-UHFFFAOYSA-N	441.822	4.344	50	30	IIGC	
O=C(NNC(=O)c1csc(-c2cnccc2C(F)(F)F)n1)Nc1cccc(Cl)c1	1035770	SZDSWQKNSWIAPO-UHFFFAOYSA-N	441.822	4.344	50	30	IIGC	
Cc1nc(-c2ccccc2)sc1C(=O)NNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C	1043600	XMULFMQRLATJIY-UHFFFAOYSA-N	443.594	4.284	50	30	IIGC	
O=C(CSc1cc(C(F)(F)F)nc2ccccc12)NNC(=O)c1ccc(Cl)cc1	1039291	AOSQPDJFMWGDMA-UHFFFAOYSA-N	439.846	4.460	50	30	IIGC	
C=CCNC(=S)NNC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N	8636643	LBCSSBNCKUBQQF-UHFFFAOYSA-N	443.532	4.039	50	30	IIGC	
Cc1[nH]c2ccccc2c1SCC(=O)NNC(=O)Nc1ccc(OC(F)(F)F)cc1	1039364	ZQXNKLWERUJBKV-UHFFFAOYSA-N	438.431	4.320	50	30	IIGC	
Cc1nc2ccccn2c1C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	1034609	AJCXDFBLTJMJRP-ZVHZXABRSA-N	426.505	4.321	50	30	IIGC	
C[C@H](C(=O)N/N=C/C(C)(C)C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148222	HHJBHTVJXZXXGA-KONOAQLTSA-N	436.360	4.087	50	30	IIGC	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(Cl)cc1	1035357	GDJXTASHTKRECU-AFUMVMLFSA-N	448.939	4.225	50	30	IIGC	
CCCCC(=O)NC(=O)NC(=O)/C(C#N)=C/Nc1ccc2c(c1)c1ccccc1n2CC	8431437	URKMDSSYOQPKDQ-FOCLMDBBSA-N	431.496	4.176	50	30	IIGC	
O=P(c1ccccc1)(c1ccccc1)[C@H]1CCC[C@@H](Oc2cc(F)c(F)cc2O)[C@@H]1O	59436123	ASQRBMNTQJSSAA-NHTMILBNSA-N	444.414	4.345	50	30	IIGC	
COc1cccc(NC(=S)NNC(=O)CSCc2c(Cl)cccc2Cl)c1	3161678	YDJGJQSMECCFJX-UHFFFAOYSA-N	430.382	4.253	50	30	IIGC	
COc1ccc([P+](c2ccccc2)(c2ccc(OC)cc2)c2ccc([N+](=O)[O-])cc2)cc1	111421601	OYTCQJDHZMRCAI-UHFFFAOYSA-N	444.447	4.231	50	30	IIGC	
C[C@@H](C(=O)N/N=C/C(C)(C)C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148216	HHJBHTVJXZXXGA-HOKURIJDSA-N	436.360	4.087	50	30	IIGC	
C[S@@](=O)(=N/C=C(\C#N)S(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1	12367103	JPOUULOXNTWJQO-UBRULYAKSA-N	449.863	4.049	50	30	IIGC	
Cc1sc(-c2ccccc2)nc1CC(=O)NNC(=O)c1cccc(OC(F)(F)F)c1	1043270	DNMMESWOFJRSHE-UHFFFAOYSA-N	435.427	4.021	50	30	IIGC	
CON=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C	254287849	DHAUPAINZFLPKA-UHFFFAOYSA-N	434.496	4.325	50	30	IIGC	
Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)sc2nc(-c3ccc(Cl)cc3)nn12	1032021	AOHIZIKMERKPCU-UHFFFAOYSA-N	446.319	4.148	50	30	IIGC	
Cc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)NNC(=O)c1cccc2ccccc12	1033622	NPKLBULHPNJGRW-UHFFFAOYSA-N	429.501	4.281	50	30	IIGC	
CCCCC(C(=O)N/N=C/c1ccccc1Cl)C(=O)N/N=C/c1ccccc1Cl	3119335	MQLNHSAUYLFYDZ-GUJRAXHGSA-N	433.339	4.400	50	30	IIGC	
O=C(NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1)c1cccc(C(F)(F)F)c1	1040055	ZPMQKASVJJIFRO-UHFFFAOYSA-N	431.292	4.160	50	30	IIGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NN(C)c1ccc([N+](=O)[O-])cn1	8616551	YDVCQRYDUVBVNV-UHFFFAOYSA-N	437.243	4.433	50	30	IIGC	
Cc1ccc(C(=O)/C=C(\O)C(=O)NNC(=O)c2ccccc2Nc2ccccc2)c(C)c1	100399909	XITZPOKLSVCDSA-HAHDFKILSA-N	429.476	4.133	50	30	IIGC	
O=C(COc1ccc(SC(F)(F)F)cc1)NNC(=O)c1cccc(C(F)(F)F)c1	1025067	VTBXGFOQKRUBEO-UHFFFAOYSA-N	438.349	4.157	50	30	IIGC	
COc1cccc(NC(=S)NNC(=O)CSCc2c(C)c(C)c(C)c(C)c2C)c1	2152140	BSULBZYJAMDKFQ-UHFFFAOYSA-N	431.627	4.488	50	30	IIGC	
O=C(NNC(=O)c1cccnc1Oc1ccccc1)c1cccnc1Oc1ccccc1	8626513	LDMIQRAINZDKMB-UHFFFAOYSA-N	426.432	4.136	50	30	IIGC	
C[C@H](CN(C)C)CC(CNC(=O)N(CCCl)N=O)(c1ccccc1)c1ccccc1	33876154	HVRKBMKIFXIHBP-IBGZPJMESA-N	430.980	4.492	50	30	IIGC	
O=C(NN=Cc1ccccc1Oc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3	254906701	CTDSRYLJUSDVOX-UHFFFAOYSA-N	439.471	4.210	50	30	IIGC	
CC(C)(C)c1cc(C(=O)NNC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1	1047713	JEZHZBXOBNSPJJ-UHFFFAOYSA-N	425.920	4.349	50	30	IIGC	
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NNC(=O)c1c(Cl)cccc1Cl	1033213	QAVLSMXAGIRDMW-UHFFFAOYSA-N	439.686	4.091	50	30	IIGC	
CCCCc1cc(-c2ccccc2)c(S(=O)(=O)OO)c(S(=O)(=O)O)c1CCCC	137261787	MZTMXOCPMYJUKB-UHFFFAOYSA-N	442.555	4.464	50	30	IIGC	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1nc(COc2ccccc2Cl)no1	1047371	ZGEDSOMIVBCUEH-ODCIPOBUSA-N	425.659	4.373	50	30	IIGC	
CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N/N=C/c3c(F)cccc3Cl)ccc12	8648158	BYCQTEJJLMHEJG-CJCQAYSXSA-N	430.863	4.456	50	30	IIGC	
O=C(NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1cc(Cl)cc(Cl)c1	1027012	RUOSINYBVDNBQM-UHFFFAOYSA-N	443.212	4.273	50	30	IIGC