smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@H]1C[C@H](C(=O)NCC(C)(C)[N@H+]2CCC[C@@H](C)C2)N(S(C)(=O)=O)C1	ZINC000329862629	645333524	/nfs/dbraw/zinc/33/35/24/645333524.db2.gz	RHFUSOYDDHLMHX-QLFBSQMISA-N	1	1	375.535	1.502	10	30		GDEEMO
N#Cc1ccsc1NC(=O)CC[N@H+]1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000135673367	531111297	/nfs/dbraw/zinc/11/12/97/531111297.db2.gz	OEQYCCMWBWEECU-AWEZNQCLSA-N	1	1	382.511	1.448	10	30		GDEEMO
CC[N@H+]1CCC[C@@H](NC(=O)c2csc(S(=O)(=O)N3CCOCC3)c2)C1	ZINC000328916217	645288497	/nfs/dbraw/zinc/28/84/97/645288497.db2.gz	REOCNBDUTBEVPB-CQSZACIVSA-N	1	1	387.527	1.558	10	30		GDEEMO
C[C@@H]1C[C@@H](NC(=O)c2csc(S(=O)(=O)N3CCOCC3)c2)CC[N@H+]1C	ZINC000329702492	645322872	/nfs/dbraw/zinc/32/28/72/645322872.db2.gz	HWBPDUZMNJKCQK-OCCSQVGLSA-N	1	1	387.527	1.556	10	30		GDEEMO
C=C(Br)CNC(=O)N1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1	ZINC000117485905	644651360	/nfs/dbraw/zinc/65/13/60/644651360.db2.gz	STDLHTGQOFNASW-HNNXBMFYSA-N	1	1	389.338	1.331	10	30		GDEEMO
N#Cc1cc(F)c(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)cc1Br	ZINC000289257642	532319531	/nfs/dbraw/zinc/31/95/31/532319531.db2.gz	XXUCNGVRVPJFKC-LLVKDONJSA-N	1	1	388.262	1.929	10	30		GDEEMO
CO[C@H]1C[C@H](C(=O)NC[C@H]2CCC[N@@H+](CC(C)C)C2)N(S(C)(=O)=O)C1	ZINC000329878095	645334853	/nfs/dbraw/zinc/33/48/53/645334853.db2.gz	KGGKOLDRZGDDRT-OWCLPIDISA-N	1	1	375.535	1.360	10	30		GDEEMO
C[N@@H+]1C[C@](C)(OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C[C@H]1c1ccccc1	ZINC000198702490	531026082	/nfs/dbraw/zinc/02/60/82/531026082.db2.gz	JRJJGESMRGNYNF-KKUMJFAQSA-N	1	1	377.484	1.143	10	30		GDEEMO
C[N@H+]1C[C@](C)(OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C[C@H]1c1ccccc1	ZINC000198702490	531026085	/nfs/dbraw/zinc/02/60/85/531026085.db2.gz	JRJJGESMRGNYNF-KKUMJFAQSA-N	1	1	377.484	1.143	10	30		GDEEMO
N#Cc1ccsc1NC(=O)CC[N@H+]1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000135673414	531111162	/nfs/dbraw/zinc/11/11/62/531111162.db2.gz	OEQYCCMWBWEECU-CQSZACIVSA-N	1	1	382.511	1.448	10	30		GDEEMO
N#Cc1cccnc1N1CCC[N@@H+](Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1	ZINC000064633263	206259709	/nfs/dbraw/zinc/25/97/09/206259709.db2.gz	YBSNHFCUPKATGL-UHFFFAOYSA-N	1	1	380.408	1.673	10	30		GDEEMO
N#Cc1cccnc1N1CCC[N@H+](Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1	ZINC000064633263	206259710	/nfs/dbraw/zinc/25/97/10/206259710.db2.gz	YBSNHFCUPKATGL-UHFFFAOYSA-N	1	1	380.408	1.673	10	30		GDEEMO
C=CCN1CCc2c(c(C(=O)NC[C@@H]3CCC[N@@H+]3CC)nn2CCOC)C1	ZINC000020776646	518871056	/nfs/dbraw/zinc/87/10/56/518871056.db2.gz	CPYOOTXWRNFHSI-INIZCTEOSA-N	1	1	375.517	1.288	10	30		GDEEMO
Cc1c(Br)c(C)n(NC(=O)[C@@H]2C[N@H+]3CCC[C@@H]3CO2)c(=O)c1C#N	ZINC000897598118	658870353	/nfs/dbraw/zinc/87/03/53/658870353.db2.gz	IPRJECAAGOLCKJ-YPMHNXCESA-N	1	1	395.257	1.033	10	30		GDEEMO
C=CCN1CCc2c(c(C(=O)NC[C@H]3CCC[N@@H+]3CC)nn2CCOC)C1	ZINC000020776643	518869983	/nfs/dbraw/zinc/86/99/83/518869983.db2.gz	CPYOOTXWRNFHSI-MRXNPFEDSA-N	1	1	375.517	1.288	10	30		GDEEMO
C=C(Br)CNC(=O)N1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1	ZINC000117485902	644651335	/nfs/dbraw/zinc/65/13/35/644651335.db2.gz	STDLHTGQOFNASW-OAHLLOKOSA-N	1	1	389.338	1.331	10	30		GDEEMO
CO[C@H]1C[C@H](C(=O)NC[C@@H]2CCC[N@@H+](CC(C)C)C2)N(S(C)(=O)=O)C1	ZINC000329878094	645334701	/nfs/dbraw/zinc/33/47/01/645334701.db2.gz	KGGKOLDRZGDDRT-HRCADAONSA-N	1	1	375.535	1.360	10	30		GDEEMO
C[N@@H+]1C[C@](C)(OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C[C@@H]1c1ccccc1	ZINC000248119837	531077174	/nfs/dbraw/zinc/07/71/74/531077174.db2.gz	JRJJGESMRGNYNF-KFWWJZLASA-N	1	1	377.484	1.143	10	30		GDEEMO
C[N@H+]1C[C@](C)(OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C[C@@H]1c1ccccc1	ZINC000248119837	531077178	/nfs/dbraw/zinc/07/71/78/531077178.db2.gz	JRJJGESMRGNYNF-KFWWJZLASA-N	1	1	377.484	1.143	10	30		GDEEMO
C[N@@H+]1C[C@](C)(OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C[C@H]1c1ccccc1	ZINC000248119838	531077298	/nfs/dbraw/zinc/07/72/98/531077298.db2.gz	JRJJGESMRGNYNF-ZNMIVQPWSA-N	1	1	377.484	1.143	10	30		GDEEMO
C[N@H+]1C[C@](C)(OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C[C@H]1c1ccccc1	ZINC000248119838	531077302	/nfs/dbraw/zinc/07/73/02/531077302.db2.gz	JRJJGESMRGNYNF-ZNMIVQPWSA-N	1	1	377.484	1.143	10	30		GDEEMO
CCNc1nc(N2CCC(CC(=O)N3CCN(CCC#N)CC3)CC2)cc[nH+]1	ZINC000065282014	520371249	/nfs/dbraw/zinc/37/12/49/520371249.db2.gz	HKINPUHXMYKIRH-UHFFFAOYSA-N	1	1	385.516	1.573	10	30		GDEEMO
Cc1c(Br)c(C)n(NC(=O)[C@@H]2C[N@H+]3CCC[C@H]3CO2)c(=O)c1C#N	ZINC000897598115	658870322	/nfs/dbraw/zinc/87/03/22/658870322.db2.gz	IPRJECAAGOLCKJ-AAEUAGOBSA-N	1	1	395.257	1.033	10	30		GDEEMO
C#C[C@H]1CC[C@@H](C#N)N1C(=O)C[NH2+]C1(C)CCN(c2cc(C(=O)[O-])cc[nH+]2)CC1	ZINC000014950346	210130617	/nfs/dbraw/zinc/13/06/17/210130617.db2.gz	FIMRNLAKAARHPD-IRXDYDNUSA-N	1	1	395.463	1.245	10	30		GDEEMO
N#Cc1cc(F)c(S(=O)(=O)N2CC[N@H+]3CCC[C@H]3C2)cc1Br	ZINC000289257651	532319452	/nfs/dbraw/zinc/31/94/52/532319452.db2.gz	XXUCNGVRVPJFKC-NSHDSACASA-N	1	1	388.262	1.929	10	30		GDEEMO
Cc1c(Br)c(C)n(NC(=O)[C@H]2C[N@H+]3CCC[C@@H]3CO2)c(=O)c1C#N	ZINC000897598116	658870249	/nfs/dbraw/zinc/87/02/49/658870249.db2.gz	IPRJECAAGOLCKJ-DGCLKSJQSA-N	1	1	395.257	1.033	10	30		GDEEMO
C[N@@H+]1C[C@](C)(OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C[C@@H]1c1ccccc1	ZINC000248119834	531077712	/nfs/dbraw/zinc/07/77/12/531077712.db2.gz	JRJJGESMRGNYNF-ILXRZTDVSA-N	1	1	377.484	1.143	10	30		GDEEMO
C[N@H+]1C[C@](C)(OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)C[C@@H]1c1ccccc1	ZINC000248119834	531077714	/nfs/dbraw/zinc/07/77/14/531077714.db2.gz	JRJJGESMRGNYNF-ILXRZTDVSA-N	1	1	377.484	1.143	10	30		GDEEMO
CO[C@H]1C[C@H](C(=O)N[C@H](C)C[N@@H+]2C[C@H](C)C[C@H](C)C2)N(S(C)(=O)=O)C1	ZINC000329840491	645332605	/nfs/dbraw/zinc/33/26/05/645332605.db2.gz	JQJQQWZKGHXXRT-DGADGQDISA-N	1	1	375.535	1.358	10	30		GDEEMO
CO[C@H]1C[C@H](C(=O)NCC(C)(C)[N@H+]2CCC[C@H](C)C2)N(S(C)(=O)=O)C1	ZINC000329862631	645333785	/nfs/dbraw/zinc/33/37/85/645333785.db2.gz	RHFUSOYDDHLMHX-SOUVJXGZSA-N	1	1	375.535	1.502	10	30		GDEEMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH2+]CCO)[C@H]2c2ccccc2)cc1	ZINC000025179832	523559814	/nfs/dbraw/zinc/55/98/14/523559814.db2.gz	BKAVAEKTWSWIKL-IBGZPJMESA-N	1	1	396.443	1.855	10	30		GDEEMO
C[C@@H]1C[C@H](NC(=O)c2csc(S(=O)(=O)N3CCOCC3)c2)CC[N@H+]1C	ZINC000329702493	645322661	/nfs/dbraw/zinc/32/26/61/645322661.db2.gz	HWBPDUZMNJKCQK-TZMCWYRMSA-N	1	1	387.527	1.556	10	30		GDEEMO
CC[N@H+]1CCC[C@H](NC(=O)c2csc(S(=O)(=O)N3CCOCC3)c2)C1	ZINC000328916214	645288484	/nfs/dbraw/zinc/28/84/84/645288484.db2.gz	REOCNBDUTBEVPB-AWEZNQCLSA-N	1	1	387.527	1.558	10	30		GDEEMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]2c2ccccc2)cc1	ZINC000025179823	523561111	/nfs/dbraw/zinc/56/11/11/523561111.db2.gz	BKAVAEKTWSWIKL-LJQANCHMSA-N	1	1	396.443	1.855	10	30		GDEEMO
Cc1c(Br)c(C)n(NC(=O)[C@H]2C[N@H+]3CCC[C@H]3CO2)c(=O)c1C#N	ZINC000897598117	658870140	/nfs/dbraw/zinc/87/01/40/658870140.db2.gz	IPRJECAAGOLCKJ-WCQYABFASA-N	1	1	395.257	1.033	10	30		GDEEMO