smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NNC(N)=O	ZINC000002564531	374754035	/nfs/dbraw/zinc/75/40/35/374754035.db2.gz	YNLQTXSZFBBSKW-JTQLQIEISA-N	0	1	336.352	-1.671	40	0		EAABMN
Nc1ncnc2[nH]c(S[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)nc21	ZINC000004824175	210288839	/nfs/dbraw/zinc/28/88/39/210288839.db2.gz	VHJCJYPMHZRSFT-NUPWSADLSA-N	0	1	329.338	-2.173	40	0		EAABMN
Nc1ncnc2[nH]c(S[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)nc21	ZINC000004824177	210288667	/nfs/dbraw/zinc/28/86/67/210288667.db2.gz	VHJCJYPMHZRSFT-DALOQIEPSA-N	0	1	329.338	-2.173	40	0		EAABMN
Nc1ncnc2[nH]c(S[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)nc21	ZINC000004824178	374240938	/nfs/dbraw/zinc/24/09/38/374240938.db2.gz	VHJCJYPMHZRSFT-IRPHGTLLSA-N	0	1	329.338	-2.173	40	0		EAABMN
Nc1ncnc2[nH]c(S[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)nc21	ZINC000004824179	210288589	/nfs/dbraw/zinc/28/85/89/210288589.db2.gz	VHJCJYPMHZRSFT-AVIDFEGHSA-N	0	1	329.338	-2.173	40	0		EAABMN
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000004899504	210315727	/nfs/dbraw/zinc/31/57/27/210315727.db2.gz	IQPWNQRRAJHOKV-KATARQTJSA-N	0	1	334.373	-3.130	40	0		EAABMN
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000004899525	296202290	/nfs/dbraw/zinc/20/22/90/296202290.db2.gz	WFAUDCSNCWJJAA-RHYQMDGZSA-N	0	1	344.412	-1.616	40	0		EAABMN
NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000004899760	303219777	/nfs/dbraw/zinc/21/97/77/303219777.db2.gz	JYPCXBJRLBHWME-IUCAKERBSA-N	0	1	328.373	-2.231	40	0		EAABMN
COc1nc2c(nc(N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000005546006	374242775	/nfs/dbraw/zinc/24/27/75/374242775.db2.gz	XEVQFEHJYUJYFP-DALOQIEPSA-N	0	1	343.296	-3.317	40	0		EAABMN
COc1nc2c(nc(N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000005546008	374243875	/nfs/dbraw/zinc/24/38/75/374243875.db2.gz	XEVQFEHJYUJYFP-NUPWSADLSA-N	0	1	343.296	-3.317	40	0		EAABMN
COC1=NC(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)=C(NC(C)=O)CN1C	ZINC000005602218	374245334	/nfs/dbraw/zinc/24/53/34/374245334.db2.gz	RMKNVDKMSJYFMY-BFLSOPEQSA-N	0	1	330.341	-2.732	40	0		EAABMN
COC1=NC(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)=C(NC(C)=O)CN1C	ZINC000005602219	374245396	/nfs/dbraw/zinc/24/53/96/374245396.db2.gz	RMKNVDKMSJYFMY-SVDPJWKOSA-N	0	1	330.341	-2.732	40	0		EAABMN
COC1=NC(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)=C(NC(C)=O)CN1C	ZINC000005602220	210499624	/nfs/dbraw/zinc/49/96/24/210499624.db2.gz	RMKNVDKMSJYFMY-DNRKLUKYSA-N	0	1	330.341	-2.732	40	0		EAABMN
COC1=NC(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)=C(NC(C)=O)CN1C	ZINC000005602221	374244810	/nfs/dbraw/zinc/24/48/10/374244810.db2.gz	RMKNVDKMSJYFMY-MWGHHZFTSA-N	0	1	330.341	-2.732	40	0		EAABMN
CC(=O)Nc1c(O)nc(SCC(=O)Nc2ncccn2)[nH]c1=O	ZINC000006073698	374393680	/nfs/dbraw/zinc/39/36/80/374393680.db2.gz	WRCIEXWYTKBPSE-UHFFFAOYSA-N	0	1	336.333	-1.335	40	0		EAABMN
CNCc1cn(C[C@H]2O[C@@H](CC(=O)NC(C)C)[C@H](O)[C@@H]2O)nn1	ZINC000008624434	375236937	/nfs/dbraw/zinc/23/69/37/375236937.db2.gz	ASXQLCQHNQGASZ-UZGDPCLZSA-N	0	1	327.385	-1.599	40	0	biogenic,in-vitro	EAABMN
CNCc1cn(C[C@H]2O[C@@H](CC(=O)NCCOC)[C@H](O)[C@@H]2O)nn1	ZINC000008624436	375236404	/nfs/dbraw/zinc/23/64/04/375236404.db2.gz	JZJFOUJDCRBNLN-UZGDPCLZSA-N	0	1	343.384	-2.361	40	0	biogenic,in-vitro	EAABMN
CNCc1cn(C[C@H]2O[C@@H](CC(=O)N3CCCC3)[C@H](O)[C@@H]2O)nn1	ZINC000008624439	375236232	/nfs/dbraw/zinc/23/62/32/375236232.db2.gz	DEUWAEGHDDHFNS-MYZSUADSSA-N	0	1	339.396	-1.501	40	0	biogenic,in-vitro	EAABMN
Cn1cc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(=O)n(C)c1=O	ZINC000011175108	211206979	/nfs/dbraw/zinc/20/69/79/211206979.db2.gz	IXESDBNQCHISDN-UHFFFAOYSA-N	0	1	338.345	-1.016	40	0		EAABMN
COCCNC(=O)C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O	ZINC000015675192	374720335	/nfs/dbraw/zinc/72/03/35/374720335.db2.gz	NTBGUFDHGRIJSF-LQKXBSAESA-N	0	1	339.392	-1.187	40	0	biogenic,in-vitro	EAABMN
[NH3+]CC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	ZINC000015721895	303367260	/nfs/dbraw/zinc/36/72/60/303367260.db2.gz	QIGNJJXHZZTKQI-QMMMGPOBSA-N	0	1	326.313	-3.287	40	0		EAABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)OC)CC1	ZINC000020800267	212173673	/nfs/dbraw/zinc/17/36/73/212173673.db2.gz	VPKNTLALAYLTSV-LBPRGKRZSA-N	0	1	326.397	-1.486	40	0		EAABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)OC)CC1	ZINC000020800271	212173336	/nfs/dbraw/zinc/17/33/36/212173336.db2.gz	VPKNTLALAYLTSV-GFCCVEGCSA-N	0	1	326.397	-1.486	40	0		EAABMN
[NH3+]CC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	ZINC000038858005	414883070	/nfs/dbraw/zinc/88/30/70/414883070.db2.gz	QIGNJJXHZZTKQI-MRVPVSSYSA-N	0	1	326.313	-3.287	40	0		EAABMN
C[C@H](O)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000039592645	414884471	/nfs/dbraw/zinc/88/44/71/414884471.db2.gz	WFAUDCSNCWJJAA-YFKTTZPYSA-N	0	1	344.412	-1.616	40	0		EAABMN
C[C@H](O)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000039592652	414884182	/nfs/dbraw/zinc/88/41/82/414884182.db2.gz	WFAUDCSNCWJJAA-BJDJZHNGSA-N	0	1	344.412	-1.616	40	0		EAABMN
COC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(CC(C)C)C2)C1=O	ZINC000225387358	415306151	/nfs/dbraw/zinc/30/61/51/415306151.db2.gz	LSZUJRVRTASAPU-NEPJUHHUSA-N	0	1	339.392	-1.326	40	0	biogenic,in-vitro	EAABMN
COCC(=O)NC[C@@]1(O)CCN(Cc2c[nH]c(=O)[nH]c2=O)C[C@@H]1O	ZINC000257211897	244152591	/nfs/dbraw/zinc/15/25/91/244152591.db2.gz	CAZILPDKUUKMOL-HZMBPMFUSA-N	0	1	342.352	-2.052	40	0		EAABMN
CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccc3[nH]nnc3c2)C[C@H]1O	ZINC000257218526	244174103	/nfs/dbraw/zinc/17/41/03/244174103.db2.gz	DDLIEXJKWMQJAF-GHMZBOCLSA-N	0	1	325.350	-1.308	40	0		EAABMN
CS(=O)(=O)N1CCN(C(=O)CN2CCCC2)C[C@@H](C(N)=O)C1	ZINC000257220291	244181076	/nfs/dbraw/zinc/18/10/76/244181076.db2.gz	DKHBRIJOOBXDEF-LLVKDONJSA-N	0	1	332.426	-1.713	40	0		EAABMN
CS(=O)(=O)N1CCN(C(=O)CN2CCCC2)C[C@H](C(N)=O)C1	ZINC000257220292	244182154	/nfs/dbraw/zinc/18/21/54/244182154.db2.gz	DKHBRIJOOBXDEF-NSHDSACASA-N	0	1	332.426	-1.713	40	0		EAABMN
COCC(=O)N[C@@H]1CN(CC2(O)CCN(C(C)=O)CC2)C[C@H]1O	ZINC000257230359	244210599	/nfs/dbraw/zinc/21/05/99/244210599.db2.gz	GBYQJWOXTGLXHO-CHWSQXEVSA-N	0	1	329.397	-1.833	40	0		EAABMN
CC(=O)N1CCC(O)(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)CC1	ZINC000257246445	374609048	/nfs/dbraw/zinc/60/90/48/374609048.db2.gz	IUEJUROCDULXKH-VXGBXAGGSA-N	0	1	335.426	-2.046	40	0		EAABMN
CC(=O)NC1CCN(C[C@@]2(O)CCN(S(=O)(=O)N(C)C)C2)CC1	ZINC000257275493	244392576	/nfs/dbraw/zinc/39/25/76/244392576.db2.gz	NPPZPSXJLQZTAA-AWEZNQCLSA-N	0	1	348.469	-1.170	40	0		EAABMN
CC(=O)NC1CCN(C[C@]2(O)CCN(S(=O)(=O)N(C)C)C2)CC1	ZINC000257275494	244392150	/nfs/dbraw/zinc/39/21/50/244392150.db2.gz	NPPZPSXJLQZTAA-CQSZACIVSA-N	0	1	348.469	-1.170	40	0		EAABMN
CCN1CCN(CC(=O)N2CCN(C(C)=O)C[C@H](C(N)=O)C2)CC1	ZINC000257288623	279352389	/nfs/dbraw/zinc/35/23/89/279352389.db2.gz	PUZRXGJPMNGTPV-AWEZNQCLSA-N	0	1	339.440	-1.584	40	0		EAABMN
CCN1CCN(CC(=O)N2CCN(C(C)=O)C[C@@H](C(N)=O)C2)CC1	ZINC000257288624	374609721	/nfs/dbraw/zinc/60/97/21/374609721.db2.gz	PUZRXGJPMNGTPV-CQSZACIVSA-N	0	1	339.440	-1.584	40	0		EAABMN
CS(=O)(=O)N1C[C@@H]2COCCN2C2(CN(Cc3cnc[nH]3)C2)C1	ZINC000604382601	374546020	/nfs/dbraw/zinc/54/60/20/374546020.db2.gz	UGSLCIBZZPBORO-CYBMUJFWSA-N	0	1	341.437	-1.060	40	0	biogenic,in-vitro	EAABMN
N=c1ccn(CC2=C(C(=O)[O-])N3C(=O)[C@@H]([NH3+])[C@H]3SC2)n1CCO	ZINC000604936288	374653300	/nfs/dbraw/zinc/65/33/00/374653300.db2.gz	PIHVDRSNPCHIPK-BXKDBHETSA-N	0	1	339.377	-1.658	40	0		EAABMN
C[C@H](O)[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000644163629	374407857	/nfs/dbraw/zinc/40/78/57/374407857.db2.gz	WFAUDCSNCWJJAA-QCNOEVLYSA-N	0	1	344.412	-1.616	40	0		EAABMN
C[C@H](O)[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000644163630	374407043	/nfs/dbraw/zinc/40/70/43/374407043.db2.gz	WFAUDCSNCWJJAA-USZNOCQGSA-N	0	1	344.412	-1.616	40	0		EAABMN