smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O	222293496	ZULOPXIJTCCZDJ-UMCMBGNQSA-N	551.793	3.999	50	30	KHGC	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@H](I)[Si]12OCCN(CCO1)CCO2	195790557	LZXRMBONGPXFCO-MRVPVSSYSA-N	547.228	3.505	50	30	KHGC	
C[C@@H](C(=O)NNS(=O)(=O)c1ccc(Cl)cc1)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148206	VWOSSZYIJKUABF-VIFPVBQESA-N	542.849	3.602	50	30	KHGC	
CCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)NC)c1I	150345268	NUCYJLJWJXZQSN-UHFFFAOYSA-N	646.388	3.588	50	30	KHGC	
O=C(Cn1nnc(CSc2ccc(Cl)cc2)n1)NNC(=S)Nc1ccccc1C(F)(F)F	3119923	NWFLHMJUXIPXSO-UHFFFAOYSA-N	501.947	3.655	50	30	KHGC	
Cc1onc(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c1-c1csc(COc2ccccc2)n1	2154484	FBUPHMTURVCPAQ-UHFFFAOYSA-N	504.977	3.962	50	30	KHGC	
CC/C=C/C1=C(C[C@@H](CC)CC2=C(C[C@@H](CC)CC3=C(CCC(=O)O)C(=O)OC3=O)C(=O)OC2=O)C(=O)OC1=O	85909253	PHRCULZLDFTOFU-KJMJWJSPSA-N	556.564	3.570	50	30	KHGC	
CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NNC(=O)c1cccs1	8637194	JKLKXNADXUTKKF-ZDUSSCGKSA-N	549.540	3.647	50	30	KHGC	
COC(=O)N[C@@H]1C(c2cc(OC)c3c(c2)OCO3)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O	2265352060	OSPILUQIYZUALW-KOVSNXQUSA-N	551.665	3.799	50	30	KHGC	
C[C@H](C(=O)NNS(=O)(=O)c1cccc(Cl)c1)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148205	LYIPPFGJAZYKMH-SECBINFHSA-N	542.849	3.602	50	30	KHGC	
COc1cc(Br)c(C[C@@](C)(C(=O)O)N(NC(=O)OC(C)C)C(=O)OC(C)C)cc1OC	2265384437	BWTFLZYWPOQSEF-FQEVSTJZSA-N	505.362	3.749	50	30	KHGC	
CCCCC(C(=O)N/N=C/c1ccc(OCC)c(OC)c1)C(=O)N/N=C/c1ccc(OCC)c(OC)c1	8648178	YEDZIFMASCDFJV-POAOKBCDSA-N	512.607	3.908	50	30	KHGC	
CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NNC(=O)c1cccs1	8637195	JKLKXNADXUTKKF-CYBMUJFWSA-N	549.540	3.647	50	30	KHGC	
C=C/C(=C/C(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@H](O)C1=C(C)C(=O)OC1=O)CC	256005850	VAIBGAONSFVVKI-QLSMUVMTSA-N	606.753	3.946	50	30	KHGC	biogenic
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3CN[C@@H]4[C@H](OCc5ccccc5)N[C@@H]5[N]CCN5[C@H]43)C[C@H]2O[Si](C(C)C)(C(C)C)O1	2265379903	NTTWPSAJLKFMSH-GDZAVIROSA-N	632.975	3.965	50	30	KHGC	
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H](N)Cc1ccc(F)cc1	59817146	XPGDODOEEWLHOI-GSDHBNRESA-N	629.626	3.508	50	30	KHGC	in-man
COc1cc([N+](=O)[O-])c(OC)cc1SCC(=O)NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	2161055	QMMAMBGUXIONGM-UHFFFAOYSA-N	530.795	3.674	50	30	KHGC	
CC(=NNC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1	261172646	UCUHFWIFSHROPY-QFIPXVFZSA-N	518.371	3.697	50	30	KHGC	
CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@H]1O	223536396	ZULOPXIJTCCZDJ-ZGDJDIHISA-N	551.793	3.999	50	30	KHGC	
O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)NNC(=O)c1cccc(C(F)(F)F)c1	95660916	XNCOWTFVKAZKQP-UHFFFAOYSA-N	529.924	3.994	50	30	KHGC	
CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1	8637200	SRUSHHWRPZOMSR-INIZCTEOSA-N	614.011	3.787	50	30	KHGC	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	888084943	SKWLDDHVHXQPOG-DNQXCXABSA-N	644.682	3.732	50	30	KHGC	
CO[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(=O)n(Cc4ccccc4)c(=N)[nH]c32)[C@@H]1O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C	2048485877	RLEBCEWYOFAOKD-CTDWIVFPSA-N	647.922	3.877	50	30	KHGC	
C[C@H](C(=O)NNS(=O)(=O)c1cccc(C(F)(F)F)c1)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148199	LSVCQAQSTFYGQB-SECBINFHSA-N	576.401	3.967	50	30	KHGC	
C[C@H](C(=O)NNS(=O)(=O)c1ccc(Cl)cc1)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148208	VWOSSZYIJKUABF-SECBINFHSA-N	542.849	3.602	50	30	KHGC	
Cn1c(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1	95725768	JLLZXKVXFRWHPO-RWPZCVJISA-N	539.581	3.880	50	30	KHGC	
COCO[C@H]1[C@@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]2[C@H]2O[C@]21CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	2265351545	FDXMRSLJYNPWOS-OQHSDZOSSA-N	584.782	3.745	50	30	KHGC	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cc1C(=O)NCCC(=N)N	3921862	ARKYUICTMUZVEW-UHFFFAOYSA-N	697.628	3.799	50	30	KHGC	in-man
Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OCC(=O)NNS(=O)(=O)c1cc(Cl)ccc1Cl	1025055	IWTBSPDQHMAHHX-UHFFFAOYSA-N	561.447	3.913	50	30	KHGC	
CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NNS(=O)(=O)c1ccccc1Cl	8637199	CZWPNVGPYRLCOZ-OAHLLOKOSA-N	614.011	3.787	50	30	KHGC	
C[C@@H](C(=O)NNS(=O)(=O)c1cccc(Cl)c1)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148202	LYIPPFGJAZYKMH-VIFPVBQESA-N	542.849	3.602	50	30	KHGC	
CC(C)(C)c1ccc(-c2nnn(CC(=O)NNS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1	1047479	PJNVOVCEXUDGHP-UHFFFAOYSA-N	550.485	3.685	50	30	KHGC	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	888084944	SKWLDDHVHXQPOG-RPWUZVMVSA-N	644.682	3.732	50	30	KHGC	
COc1cccc(NC(=S)NNC(=O)[C@@H](C)n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1	1044911	RCFZXBMZJQRWFL-SNVBAGLBSA-N	533.458	3.965	50	30	KHGC	
CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NNS(=O)(=O)c1ccccc1Cl	8637198	CZWPNVGPYRLCOZ-HNNXBMFYSA-N	614.011	3.787	50	30	KHGC	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3CN[C@@H]4[C@H](OCc5ccccc5)N[C@@H]5[N]CCN5[C@@H]43)C[C@H]2O[Si](C(C)C)(C(C)C)O1	2265379906	NTTWPSAJLKFMSH-SVNKWOADSA-N	632.975	3.965	50	30	KHGC	
C=C/C(=C/C(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C)OC(=O)C[C@H](O)C1=C(C)C(=O)OC1=O)CC	256005849	VAIBGAONSFVVKI-PNIOTDMWSA-N	606.753	3.946	50	30	KHGC	biogenic
COCCCn1c(SCC(=O)NNC(=O)C(Cl)(Cl)Cl)nnc1-c1ccc(C(C)(C)C)cc1	12369581	BHPBRPNGOXVPQA-UHFFFAOYSA-N	522.886	3.889	50	30	KHGC	
COc1cccc(NC(=S)NNC(=O)[C@H](C)n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1	1044910	RCFZXBMZJQRWFL-JTQLQIEISA-N	533.458	3.965	50	30	KHGC	
O=C(CSc1nc2cccnc2s1)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	6198902	BXVWLXUCEJXESO-UHFFFAOYSA-N	516.470	3.831	50	30	KHGC	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H](I)[Si]12OCCN(CCO1)CCO2	195790556	LZXRMBONGPXFCO-QMMMGPOBSA-N	547.228	3.505	50	30	KHGC	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3CN[C@@H]4[C@H](OCc5ccccc5)N[C@@H]5[N]CCN5[C@@H]43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1	2265379904	NTTWPSAJLKFMSH-JHBHAKEPSA-N	632.975	3.965	50	30	KHGC	
C=C/C(=C/C(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC	256005848	VAIBGAONSFVVKI-OGZONRKXSA-N	606.753	3.946	50	30	KHGC	biogenic
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	888084942	SKWLDDHVHXQPOG-BJKOFHAPSA-N	644.682	3.732	50	30	KHGC	
CC/C=C/C1=C(C[C@H](CC)CC2=C(C[C@@H](CC)CC3=C(CCC(=O)O)C(=O)OC3=O)C(=O)OC2=O)C(=O)OC1=O	85909256	PHRCULZLDFTOFU-HABDOHHLSA-N	556.564	3.570	50	30	KHGC	
COc1c2c(cc3c1C(=O)N[C@H]1[C@@H]4OC(C)(C)O[C@@H]4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COC(C)=O)[C@H]31)OCO2	2265352162	UGROPUMSVMBJSL-XGGIJYTGSA-N	549.693	3.723	50	30	KHGC	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3CN[C@@H]4[C@H](OCc5ccccc5)N[C@@H]5[N]CCN5[C@H]43)C[C@@H]2O[Si](C(C)C)(C(C)C)O1	2265379905	NTTWPSAJLKFMSH-ODPXGHBQSA-N	632.975	3.965	50	30	KHGC	
CC(=NNC(=O)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1	261172645	UCUHFWIFSHROPY-JOCHJYFZSA-N	518.371	3.697	50	30	KHGC	
COCO[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@]12COC(C)(C)O2	196005605	ZGGWJLSBLVCWHZ-XRPPGPKESA-N	584.782	3.793	50	30	KHGC	
CC/C=C/C1=C(C[C@H](CC)CC2=C(C[C@H](CC)CC3=C(CCC(=O)O)C(=O)OC3=O)C(=O)OC2=O)C(=O)OC1=O	85909260	PHRCULZLDFTOFU-APPUJDCNSA-N	556.564	3.570	50	30	KHGC	
NC(=O)c1cc(Nc2ccc(N(CCBr)CCBr)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	95854777	GRSSRLBZMNRJQF-UHFFFAOYSA-N	531.161	3.942	50	30	KHGC	
O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC(=S)Nc1ccc(F)cc1F	3126238	MJJHSOQSPIXFCD-UHFFFAOYSA-N	525.385	3.674	50	30	KHGC	
CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@@H]1O	222173665	ZULOPXIJTCCZDJ-LOCCHRAXSA-N	551.793	3.999	50	30	KHGC	
O=C(CSc1ncnc2sc3c(c12)CCCC3)NNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	8618136	FPZGIDJGQTZBTK-UHFFFAOYSA-N	518.564	3.571	50	30	KHGC	
Cc1cc(NC(=S)NNC(=O)Cn2nnc(-c3cccc(Cl)c3Cl)n2)ccc1Br	1044943	CVWAKYQDQPNJNR-UHFFFAOYSA-N	515.224	3.736	50	30	KHGC	
C=C/C(=C/C(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC	256005847	VAIBGAONSFVVKI-BJCLLZEXSA-N	606.753	3.946	50	30	KHGC	biogenic
O=C(Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	2148685	GMPZQSATDKURJI-UHFFFAOYSA-N	563.267	3.694	50	30	KHGC	
CC/C=C/C1=C(C[C@@H](CC)CC2=C(C[C@H](CC)CC3=C(CCC(=O)O)C(=O)OC3=O)C(=O)OC2=O)C(=O)OC1=O	85909258	PHRCULZLDFTOFU-XLBHYRNJSA-N	556.564	3.570	50	30	KHGC	
CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1	8637201	SRUSHHWRPZOMSR-MRXNPFEDSA-N	614.011	3.787	50	30	KHGC	
C[C@@H](C(=O)NNS(=O)(=O)c1cccc(C(F)(F)F)c1)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148195	LSVCQAQSTFYGQB-VIFPVBQESA-N	576.401	3.967	50	30	KHGC	
CC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]2[C@@H]1O	222173616	ZULOPXIJTCCZDJ-KDNSLJGTSA-N	551.793	3.999	50	30	KHGC	
O=C(Cn1nnc(-c2ccccc2C(F)(F)F)n1)NNC(=S)Nc1ccc(Br)c(Cl)c1	1044770	FCNGOYAWEWSYTF-UHFFFAOYSA-N	534.749	3.793	50	30	KHGC	
COc1cc([N+](=O)[O-])c(OC)cc1SCC(=O)NNC(=O)c1c(-c2ccccc2Cl)noc1C	3185788	SPUJLOBNYSSAIL-UHFFFAOYSA-N	506.924	3.782	50	30	KHGC	
COc1cc(Br)c(C[C@](C)(C(=O)O)N(NC(=O)OC(C)C)C(=O)OC(C)C)cc1OC	2265384438	BWTFLZYWPOQSEF-HXUWFJFHSA-N	505.362	3.749	50	30	KHGC