smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cccnc1N1CCN(C(=O)C[C@@H]2NC(=O)[N-]C2=O)CC1	ZINC000097597450	375927665	/nfs/dbraw/zinc/92/76/65/375927665.db2.gz	PTDJWPDMMVQTOC-NSHDSACASA-N	-1	3	328.332	-0.800	50	30		EBEAHM
CC1CCC2(CC1)NC(=O)N([N-]C(=O)Cn1cnc(C#N)n1)C2=O	ZINC000012980370	201878702	/nfs/dbraw/zinc/87/87/02/201878702.db2.gz	OQOIOPHQSXBEHA-UHFFFAOYSA-N	-1	3	331.336	-0.318	50	30		EBEAHM
N#Cc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)[N-]C3=O)cc1	ZINC000040481192	203234030	/nfs/dbraw/zinc/23/40/30/203234030.db2.gz	OBFTYBDRLOCGGA-UHFFFAOYSA-N	-1	3	334.357	-0.079	50	30		EBEAHM
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCN([O-])C2=O)c1	ZINC000816696272	583719863	/nfs/dbraw/zinc/71/98/63/583719863.db2.gz	VQZPJFXKXPJTOV-GFCCVEGCSA-N	-1	3	339.373	-0.129	50	30		EBEAHM
O=C([O-])[C@]12C[NH2+]C[C@H]1CN(C([O-])=NS(=O)(=O)c1ccccc1)C2	ZINC000063856626	719401553	/nfs/dbraw/zinc/40/15/53/719401553.db2.gz	WUAGUSGDMNCRSC-HZMBPMFUSA-N	-1	3	339.373	-0.105	50	30		EBEAHM
C=CCN(CC=C)S(=O)(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2C	ZINC000069383149	203072790	/nfs/dbraw/zinc/07/27/90/203072790.db2.gz	GZXGWBAKLUIHDJ-UHFFFAOYSA-N	-1	3	336.373	-0.016	50	30		EBEAHM
N#Cc1ccc(CN2CCN(C(=O)C[C@H]3NC(=O)[N-]C3=O)CC2)cc1	ZINC000042811607	380005616	/nfs/dbraw/zinc/00/56/16/380005616.db2.gz	UWPGEFWOKVROBZ-CQSZACIVSA-N	-1	3	341.371	-0.199	50	30		EBEAHM
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cc(=O)[n-]c(=O)[nH]2)C1	ZINC000225485026	379433333	/nfs/dbraw/zinc/43/33/33/379433333.db2.gz	YDTVQOCHFNTKIW-SECBINFHSA-N	-1	3	342.315	-0.592	50	30		EBEAHM
N#Cc1ccc(N2CCN(C(=O)CC[C@H]3NC(=O)[N-]C3=O)CC2)nc1	ZINC000097915165	219059376	/nfs/dbraw/zinc/05/93/76/219059376.db2.gz	KREXCPMDTARRBR-GFCCVEGCSA-N	-1	3	342.359	-0.410	50	30		EBEAHM
Cn1nnnc1SCCn1ccc2[n-]c(=O)c(C#N)cc2c1=O	ZINC000067673270	215177198	/nfs/dbraw/zinc/17/71/98/215177198.db2.gz	UQPFCPHRNDBPTL-UHFFFAOYSA-N	-1	3	329.345	-0.123	50	30		EBEAHM
C#CCNC(=O)C1CCN(Cc2nc3c(cnn3C)c(=O)[n-]2)CC1	ZINC000065415506	379079637	/nfs/dbraw/zinc/07/96/37/379079637.db2.gz	UXVIYRRNRNFHFM-UHFFFAOYSA-N	-1	3	328.376	-0.382	50	30		EBEAHM
Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@@H](N)C(=O)[O-])cc1	ZINC000002560668	375885807	/nfs/dbraw/zinc/88/58/07/375885807.db2.gz	SLTWQHUEZWYAOI-LLVKDONJSA-N	-1	3	328.394	-0.220	50	30		EBEAHM
N#Cc1ccc(N2CCN(C(=O)CC[C@@H]3NC(=O)[N-]C3=O)CC2)nc1	ZINC000097915166	219059409	/nfs/dbraw/zinc/05/94/09/219059409.db2.gz	KREXCPMDTARRBR-LBPRGKRZSA-N	-1	3	342.359	-0.410	50	30		EBEAHM
N#Cc1ccccc1NC(=O)COC(=O)c1[nH]c(=O)[n-]c(=O)c1N	ZINC000003339657	210012128	/nfs/dbraw/zinc/01/21/28/210012128.db2.gz	SHBVDGYSFKTRKK-UHFFFAOYSA-N	-1	3	329.272	-0.687	50	30		EBEAHM
N#Cc1cccnc1N1CCN(C(=O)CC[C@H]2NC(=O)[N-]C2=O)CC1	ZINC000091585779	218024497	/nfs/dbraw/zinc/02/44/97/218024497.db2.gz	BPSBJSXFVXYPLH-GFCCVEGCSA-N	-1	3	342.359	-0.410	50	30		EBEAHM
C=CCN1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@]2(C(=O)[O-])C1	ZINC000091757059	380933115	/nfs/dbraw/zinc/93/31/15/380933115.db2.gz	UBTMOEQEKLVDGV-BXUZGUMPSA-N	-1	3	340.405	-0.387	50	30		EBEAHM
Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@H](N)C(=O)[O-])cc1	ZINC000002555116	375885148	/nfs/dbraw/zinc/88/51/48/375885148.db2.gz	SLTWQHUEZWYAOI-NSHDSACASA-N	-1	3	328.394	-0.220	50	30		EBEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCS(N)(=O)=O	ZINC000047523935	419210796	/nfs/dbraw/zinc/21/07/96/419210796.db2.gz	ARISAJLYUMYMSK-UHFFFAOYSA-N	-1	3	326.378	-0.799	50	30		EBEAHM
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCN([O-])C2=O)c1	ZINC000816696273	583719913	/nfs/dbraw/zinc/71/99/13/583719913.db2.gz	VQZPJFXKXPJTOV-LBPRGKRZSA-N	-1	3	339.373	-0.129	50	30		EBEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cn(CCO)nc3C)C[C@H]2C1=O	ZINC000072479702	216259124	/nfs/dbraw/zinc/25/91/24/216259124.db2.gz	XONLJGYDEKDTKP-YOEHRIQHSA-N	-1	3	348.403	-0.285	50	30		EBEAHM
COc1nc2ccn(CCc3c[nH]c(=O)[n-]c3=O)c(=O)c2cc1C#N	ZINC000067742763	215201270	/nfs/dbraw/zinc/20/12/70/215201270.db2.gz	OJTFFYRDELNUFD-UHFFFAOYSA-N	-1	3	339.311	-0.104	50	30		EBEAHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)N[O-])C(C)(C)C	ZINC000001544157	375876889	/nfs/dbraw/zinc/87/68/89/375876889.db2.gz	OCSMOTCMPXTDND-OUAUKWLOSA-N	-1	3	331.413	-0.208	50	30	world	EBEAHM
N#Cc1ccc(CN2CCN(C(=O)C[C@@H]3NC(=O)[N-]C3=O)CC2)cc1	ZINC000042811611	380005831	/nfs/dbraw/zinc/00/58/31/380005831.db2.gz	UWPGEFWOKVROBZ-AWEZNQCLSA-N	-1	3	341.371	-0.199	50	30		EBEAHM
COC(=O)CN1CCN(C(=O)Nc2nc(-c3ccco3)n[n-]2)CC1=O	ZINC000048112436	803745676	/nfs/dbraw/zinc/74/56/76/803745676.db2.gz	JCQQTBGBEYNSAK-UHFFFAOYSA-N	-1	3	348.319	-0.073	50	30		EBEAHM
COC(=O)CN1CCN(C(=O)Nc2n[n-]c(-c3ccco3)n2)CC1=O	ZINC000048112436	803745680	/nfs/dbraw/zinc/74/56/80/803745680.db2.gz	JCQQTBGBEYNSAK-UHFFFAOYSA-N	-1	3	348.319	-0.073	50	30		EBEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCS(C)(=O)=O	ZINC000042093196	213480103	/nfs/dbraw/zinc/48/01/03/213480103.db2.gz	CODQSIJOJQTKAK-UHFFFAOYSA-N	-1	3	325.390	-0.043	50	30		EBEAHM
N#Cc1cccnc1N1CCN(C(=O)CC[C@@H]2NC(=O)[N-]C2=O)CC1	ZINC000091585782	218024429	/nfs/dbraw/zinc/02/44/29/218024429.db2.gz	BPSBJSXFVXYPLH-LBPRGKRZSA-N	-1	3	342.359	-0.410	50	30		EBEAHM
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc(=O)[n-]c(=O)[nH]2)C1	ZINC000225485058	379433360	/nfs/dbraw/zinc/43/33/60/379433360.db2.gz	YDTVQOCHFNTKIW-VIFPVBQESA-N	-1	3	342.315	-0.592	50	30		EBEAHM
C#CC[C@H]([N-]S(=O)(=O)c1c(C)csc1C(=O)OC)C(N)=O	ZINC000170604014	379248767	/nfs/dbraw/zinc/24/87/67/379248767.db2.gz	KUCKDQUGIJINCO-QMMMGPOBSA-N	-1	3	330.387	-0.001	50	30		EBEAHM
C#CC[C@@H]([N-]S(=O)(=O)c1c(C)csc1C(=O)OC)C(N)=O	ZINC000170604015	379249937	/nfs/dbraw/zinc/24/99/37/379249937.db2.gz	KUCKDQUGIJINCO-MRVPVSSYSA-N	-1	3	330.387	-0.001	50	30		EBEAHM
C=CCNC(=O)CN1CCN(Cc2nc3c(cnn3C)c(=O)[n-]2)CC1	ZINC000065440580	379098944	/nfs/dbraw/zinc/09/89/44/379098944.db2.gz	HQLLBAOAVRKXKJ-UHFFFAOYSA-N	-1	3	345.407	-0.511	50	30		EBEAHM
N#Cc1cccnc1N1CCCN(C(=O)C[C@H]2NC(=O)[N-]C2=O)CC1	ZINC000056352861	214372484	/nfs/dbraw/zinc/37/24/84/214372484.db2.gz	JYKAAYAMRYJDSW-GFCCVEGCSA-N	-1	3	342.359	-0.410	50	30		EBEAHM
N#Cc1cccnc1N1CCCN(C(=O)C[C@@H]2NC(=O)[N-]C2=O)CC1	ZINC000056352863	214372583	/nfs/dbraw/zinc/37/25/83/214372583.db2.gz	JYKAAYAMRYJDSW-LBPRGKRZSA-N	-1	3	342.359	-0.410	50	30		EBEAHM
N#Cc1cccnc1N1CCN(C(=O)C[C@H]2NC(=O)[N-]C2=O)CC1	ZINC000097597448	219038040	/nfs/dbraw/zinc/03/80/40/219038040.db2.gz	PTDJWPDMMVQTOC-LLVKDONJSA-N	-1	3	328.332	-0.800	50	30		EBEAHM