smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)N=C(N)[N-]C(N)=O)cc1	ZINC000045319742	175359057	/nfs/dbraw/zinc/35/90/57/175359057.db2.gz	MHKDPTOBHWKQCZ-UHFFFAOYSA-N	-1	3	256.287	-0.129	1	30		CBEFHM
CSCC[C@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050026985	571765625	/nfs/dbraw/zinc/76/56/25/571765625.db2.gz	NDYNTQWSJLPEMK-NTSWFWBYSA-N	-1	3	252.361	-0.434	1	30	endogenous,in-man	CBEFHM
N[C@@H](C(=O)N[O-])C(=O)NCCCc1ccccc1	ZINC000035275518	172095657	/nfs/dbraw/zinc/09/56/57/172095657.db2.gz	GMSLRTKCCWZHSH-SNVBAGLBSA-N	-1	3	251.286	-0.432	1	30		CBEFHM
COC(=O)CNC(=O)[C@@H](Cc1ccccc1)C(=O)N[O-]	ZINC000036322575	172606201	/nfs/dbraw/zinc/60/62/01/172606201.db2.gz	UVHKRDPGHCZQRT-SNVBAGLBSA-N	-1	3	280.280	-0.360	1	30		CBEFHM
C[C@@H](O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[O-]	ZINC000072104766	176315717	/nfs/dbraw/zinc/31/57/17/176315717.db2.gz	HNYXEPOHWFMYNM-ZHAHWJHGSA-N	-1	3	293.323	-0.928	1	30		CBEFHM
CSCC[C@@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027723	571768784	/nfs/dbraw/zinc/76/87/84/571768784.db2.gz	NDYNTQWSJLPEMK-PHDIDXHHSA-N	-1	3	252.361	-0.434	1	30	endogenous,in-man	CBEFHM
O=C(CCNC(=O)[C@@H]1Cc2ccccc2CN1)N[O-]	ZINC000072105139	176316450	/nfs/dbraw/zinc/31/64/50/176316450.db2.gz	BXPPHRNVYYPWEJ-NSHDSACASA-N	-1	3	263.297	-0.287	1	30		CBEFHM
CN(CC(=O)[C@@H](N)C(=O)N[O-])Cc1ccccc1	ZINC000052971595	522533301	/nfs/dbraw/zinc/53/33/01/522533301.db2.gz	KZYQINWFAVKLFG-LLVKDONJSA-N	-1	3	251.286	-0.480	1	30		CBEFHM
CN(CCCNC(=O)[C@H](N)C(=O)N[O-])c1ccccc1	ZINC000035273466	172093743	/nfs/dbraw/zinc/09/37/43/172093743.db2.gz	JFXBNWLVOLGYFV-NSHDSACASA-N	-1	3	280.328	-0.538	1	30		CBEFHM
N[C@H](C(=O)N[O-])C(=O)NCCCc1ccccc1	ZINC000035275514	172095497	/nfs/dbraw/zinc/09/54/97/172095497.db2.gz	GMSLRTKCCWZHSH-JTQLQIEISA-N	-1	3	251.286	-0.432	1	30		CBEFHM
CSCC[C@@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027708	571768760	/nfs/dbraw/zinc/76/87/60/571768760.db2.gz	NDYNTQWSJLPEMK-RITPCOANSA-N	-1	3	252.361	-0.434	1	30	endogenous,in-man	CBEFHM
N[C@H](C(=O)N[O-])C(=O)NCCCCc1ccccc1	ZINC000035273448	172093272	/nfs/dbraw/zinc/09/32/72/172093272.db2.gz	ZSXFMWCDWNFGAH-NSHDSACASA-N	-1	3	265.313	-0.042	1	30		CBEFHM
CN(CCCNC(=O)[C@@H](N)C(=O)N[O-])c1ccccc1	ZINC000035273470	172093354	/nfs/dbraw/zinc/09/33/54/172093354.db2.gz	JFXBNWLVOLGYFV-LLVKDONJSA-N	-1	3	280.328	-0.538	1	30		CBEFHM
CC(=O)N1C[C@@H](NC(=O)c2cccnc2)C[C@H]1C(=O)N[O-]	ZINC000040408687	174254276	/nfs/dbraw/zinc/25/42/76/174254276.db2.gz	LZVWNHAIDYLKHC-QWRGUYRKSA-N	-1	3	292.295	-0.694	1	30		CBEFHM
N[C@@H](C(=O)N[O-])C(=O)NCc1ccc(Cl)cc1	ZINC000035272852	172093424	/nfs/dbraw/zinc/09/34/24/172093424.db2.gz	OGTJYIPAKYEFNR-MRVPVSSYSA-N	-1	3	257.677	-0.211	1	30	in-vivo	CBEFHM
N[C@@H](C(=O)N[O-])C(=O)N1CCN(Cc2ccccc2)CC1	ZINC000035276558	172096904	/nfs/dbraw/zinc/09/69/04/172096904.db2.gz	DPEPGIIIIVDNPZ-LBPRGKRZSA-N	-1	3	292.339	-0.837	1	30		CBEFHM
N[C@@H](CS)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386281	574417531	/nfs/dbraw/zinc/41/75/31/574417531.db2.gz	LNLRTMPJYCTNHX-LURJTMIESA-N	-1	3	258.303	-0.389	1	30	endogenous,in-vitro	CBEFHM
N[C@@H](CS)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100386281	574417532	/nfs/dbraw/zinc/41/75/32/574417532.db2.gz	LNLRTMPJYCTNHX-LURJTMIESA-N	-1	3	258.303	-0.389	1	30	endogenous,in-vitro	CBEFHM
N[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027508	571767618	/nfs/dbraw/zinc/76/76/18/571767618.db2.gz	DSTWKJOBKSMVCV-ZJUUUORDSA-N	-1	3	284.337	-0.239	1	30	endogenous,in-man	CBEFHM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000032241007	571743856	/nfs/dbraw/zinc/74/38/56/571743856.db2.gz	WJKJJGXZRHDNTN-UWVGGRQHSA-N	-1	3	284.337	-0.239	1	30	endogenous,in-man	CBEFHM
N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000032241014	571743860	/nfs/dbraw/zinc/74/38/60/571743860.db2.gz	WJKJJGXZRHDNTN-NXEZZACHSA-N	-1	3	284.337	-0.239	1	30	endogenous,in-man	CBEFHM
CN1C(=O)[C@]2(S)CCCN2C(=O)[C@]1([S-])CO	ZINC000095597094	185015629	/nfs/dbraw/zinc/01/56/29/185015629.db2.gz	IVUDJWMUQXUKBA-RKDXNWHRSA-N	-1	3	262.356	-0.675	1	30		CBEFHM
N[C@H](C(=O)N[O-])C(=O)N1CCN(Cc2ccccc2)CC1	ZINC000035276553	172096538	/nfs/dbraw/zinc/09/65/38/172096538.db2.gz	DPEPGIIIIVDNPZ-GFCCVEGCSA-N	-1	3	292.339	-0.837	1	30		CBEFHM
CS(=O)(=O)c1ccc(C(=O)[O-])cc1NC(=N)N	ZINC000040393378	174252412	/nfs/dbraw/zinc/25/24/12/174252412.db2.gz	QGRYGPBATHJEKP-UHFFFAOYSA-N	-1	3	257.271	-0.307	1	30		CBEFHM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000032241011	571743865	/nfs/dbraw/zinc/74/38/65/571743865.db2.gz	WJKJJGXZRHDNTN-VHSXEESVSA-N	-1	3	284.337	-0.239	1	30	endogenous,in-man	CBEFHM
COc1ccc(S(=O)(=O)N[C@@H]2CCN([O-])C2=O)cc1	ZINC000014946055	170649147	/nfs/dbraw/zinc/64/91/47/170649147.db2.gz	KRCPFLJKVQXOHA-SNVBAGLBSA-N	-1	3	286.309	-0.036	1	30		CBEFHM
N[C@@H](C(=O)N[O-])C(=O)N[C@H]1CCN(Cc2ccccc2)C1	ZINC000035275987	172096939	/nfs/dbraw/zinc/09/69/39/172096939.db2.gz	RQVXYNCCMRFRRA-NWDGAFQWSA-N	-1	3	292.339	-0.790	1	30		CBEFHM
O=C(CN1CCN(C(=O)Cc2ccccc2)CC1)N[O-]	ZINC000071330098	176124232	/nfs/dbraw/zinc/12/42/32/176124232.db2.gz	AWARYWKGMWKOIW-UHFFFAOYSA-N	-1	3	277.324	-0.121	1	30		CBEFHM
CSCC[C@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439632	571762044	/nfs/dbraw/zinc/76/20/44/571762044.db2.gz	NDYNTQWSJLPEMK-WDSKDSINSA-N	-1	3	252.361	-0.434	1	30	endogenous,in-man	CBEFHM
CN1C(=O)[C@@]2(S)CCCN2C(=O)[C@@]1([S-])CO	ZINC000095597097	185015282	/nfs/dbraw/zinc/01/52/82/185015282.db2.gz	IVUDJWMUQXUKBA-IUCAKERBSA-N	-1	3	262.356	-0.675	1	30		CBEFHM
O=C(CN1C(=O)CNC2(CCCCCC2)C1=O)N[O-]	ZINC000072107878	176316897	/nfs/dbraw/zinc/31/68/97/176316897.db2.gz	DHEIZMHUPFVQAV-UHFFFAOYSA-N	-1	3	269.301	-0.457	1	30		CBEFHM
N[C@@H](Cc1c[nH]cn1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386766	574417664	/nfs/dbraw/zinc/41/76/64/574417664.db2.gz	LUTZVVXPWMAHOW-LURJTMIESA-N	-1	3	258.303	-0.389	1	30	endogenous,in-vitro	CBEFHM
N[C@@H](Cc1cnc[nH]1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386766	574417665	/nfs/dbraw/zinc/41/76/65/574417665.db2.gz	LUTZVVXPWMAHOW-LURJTMIESA-N	-1	3	258.303	-0.389	1	30	endogenous,in-vitro	CBEFHM
CN1C(=O)[C@]2(S)CCCN2C(=O)[C@@]1([S-])CO	ZINC000095597096	185015766	/nfs/dbraw/zinc/01/57/66/185015766.db2.gz	IVUDJWMUQXUKBA-BDAKNGLRSA-N	-1	3	262.356	-0.675	1	30		CBEFHM
O=C(CNS(=O)(=O)CCc1ccccc1)N[O-]	ZINC000095920859	185031650	/nfs/dbraw/zinc/03/16/50/185031650.db2.gz	CWDYQHCEZVYJNX-UHFFFAOYSA-N	-1	3	258.299	-0.346	1	30	in-vitro	CBEFHM
N[C@H](C(=O)N[O-])C(=O)N[C@H]1CCN(Cc2ccccc2)C1	ZINC000035275984	172096450	/nfs/dbraw/zinc/09/64/50/172096450.db2.gz	RQVXYNCCMRFRRA-RYUDHWBXSA-N	-1	3	292.339	-0.790	1	30		CBEFHM
N[C@H](C(=O)N[O-])C(=O)N1CCN(c2ccccc2)CC1	ZINC000035276517	134789498	/nfs/dbraw/zinc/78/94/98/134789498.db2.gz	NCGZLMSPGWRKJT-LLVKDONJSA-N	-1	3	278.312	-0.832	1	30		CBEFHM
CN(CC(=O)[C@H](N)C(=O)N[O-])Cc1ccccc1	ZINC000052971591	522532015	/nfs/dbraw/zinc/53/20/15/522532015.db2.gz	KZYQINWFAVKLFG-NSHDSACASA-N	-1	3	251.286	-0.480	1	30		CBEFHM
N[C@@H](C(=O)N[O-])C(=O)NCCCCc1ccccc1	ZINC000035273453	172093278	/nfs/dbraw/zinc/09/32/78/172093278.db2.gz	ZSXFMWCDWNFGAH-LLVKDONJSA-N	-1	3	265.313	-0.042	1	30		CBEFHM
C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[O-]	ZINC000072119740	176319532	/nfs/dbraw/zinc/31/95/32/176319532.db2.gz	PNECUZATEXIMPK-KWQFWETISA-N	-1	3	263.297	-0.289	1	30		CBEFHM
N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000032241010	571743901	/nfs/dbraw/zinc/74/39/01/571743901.db2.gz	WJKJJGXZRHDNTN-ZJUUUORDSA-N	-1	3	284.337	-0.239	1	30	endogenous,in-man	CBEFHM
N[C@@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027084	571766213	/nfs/dbraw/zinc/76/62/13/571766213.db2.gz	DSTWKJOBKSMVCV-VHSXEESVSA-N	-1	3	284.337	-0.239	1	30	endogenous,in-man	CBEFHM
O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)N[O-]	ZINC000071318576	176121924	/nfs/dbraw/zinc/12/19/24/176121924.db2.gz	MLRZQQFIISELSG-UHFFFAOYSA-N	-1	3	299.352	-0.502	1	30		CBEFHM
O=C(N[C@H](CO)C(=O)N[O-])c1[nH]nc2ccccc21	ZINC000013474951	170554088	/nfs/dbraw/zinc/55/40/88/170554088.db2.gz	IFAFLUMUXRHWBW-MRVPVSSYSA-N	-1	3	264.241	-0.841	1	30		CBEFHM
Nc1ncnc2c1ncn2CCCOCC(=O)N[O-]	ZINC000013860018	170605258	/nfs/dbraw/zinc/60/52/58/170605258.db2.gz	IEXUMNLSIREDAK-UHFFFAOYSA-N	-1	3	266.261	-0.679	1	30		CBEFHM
N[C@H](C(=O)N[O-])C(=O)NCc1ccc(Cl)cc1	ZINC000035272847	172093756	/nfs/dbraw/zinc/09/37/56/172093756.db2.gz	OGTJYIPAKYEFNR-QMMMGPOBSA-N	-1	3	257.677	-0.211	1	30	in-vivo	CBEFHM
CN1CC(=O)N(CC(=O)N[O-])C(=O)C12CCCCCC2	ZINC000072107048	176316208	/nfs/dbraw/zinc/31/62/08/176316208.db2.gz	GJLBVSCJSHCGIY-UHFFFAOYSA-N	-1	3	283.328	-0.115	1	30		CBEFHM
O=C(CN1C(=O)CNC2(CCCCCCC2)C1=O)N[O-]	ZINC000072108145	176317033	/nfs/dbraw/zinc/31/70/33/176317033.db2.gz	GMWJBGRUJTZWIX-UHFFFAOYSA-N	-1	3	283.328	-0.067	1	30		CBEFHM
O=C(/C=C/c1ccc(O)c(O)c1)NCC(=O)N[O-]	ZINC000072183020	176335191	/nfs/dbraw/zinc/33/51/91/176335191.db2.gz	CXKVIFQGOPZOBH-DUXPYHPUSA-N	-1	3	252.226	-0.267	1	30		CBEFHM
N[C@H](CS)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386283	574417539	/nfs/dbraw/zinc/41/75/39/574417539.db2.gz	LNLRTMPJYCTNHX-ZCFIWIBFSA-N	-1	3	258.303	-0.389	1	30	endogenous,in-vitro	CBEFHM
N[C@H](CS)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100386283	574417540	/nfs/dbraw/zinc/41/75/40/574417540.db2.gz	LNLRTMPJYCTNHX-ZCFIWIBFSA-N	-1	3	258.303	-0.389	1	30	endogenous,in-vitro	CBEFHM
CN1C(=O)[C@@]2(S)CCCN2C(=O)[C@]1([S-])CO	ZINC000095597095	185015522	/nfs/dbraw/zinc/01/55/22/185015522.db2.gz	IVUDJWMUQXUKBA-DTWKUNHWSA-N	-1	3	262.356	-0.675	1	30		CBEFHM
CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(C#N)ccc2c1=O	ZINC000071340497	176130601	/nfs/dbraw/zinc/13/06/01/176130601.db2.gz	IIJURLDXZQLUBZ-UHFFFAOYSA-N	-1	3	280.265	-0.523	1	30		CBEFHM
N[C@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027552	571768343	/nfs/dbraw/zinc/76/83/43/571768343.db2.gz	DSTWKJOBKSMVCV-NXEZZACHSA-N	-1	3	284.337	-0.239	1	30	endogenous,in-man	CBEFHM
N[C@H](Cc1c[nH]cn1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386764	571805958	/nfs/dbraw/zinc/80/59/58/571805958.db2.gz	LUTZVVXPWMAHOW-ZCFIWIBFSA-N	-1	3	258.303	-0.389	1	30	endogenous,in-vitro	CBEFHM
N[C@H](Cc1cnc[nH]1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386764	571805961	/nfs/dbraw/zinc/80/59/61/571805961.db2.gz	LUTZVVXPWMAHOW-ZCFIWIBFSA-N	-1	3	258.303	-0.389	1	30	endogenous,in-vitro	CBEFHM