smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+]	ZINC000003830635	291647780	/nfs/dbraw/zinc/64/77/80/291647780.db2.gz	UBQYURCVBFRUQT-UHFFFAOYSA-N	1	0	560.693	0.922	50	30	biogenic,fda	KCEARO
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000060291666	554505199	/nfs/dbraw/zinc/50/51/99/554505199.db2.gz	GYEHHVCMWRKKMY-IRLDBZIGSA-N	1	0	554.608	0.643	50	30		KCEARO
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000060291672	554505291	/nfs/dbraw/zinc/50/52/91/554505291.db2.gz	GYEHHVCMWRKKMY-IFMALSPDSA-N	1	0	554.608	0.643	50	30		KCEARO
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC000087496415	553693226	/nfs/dbraw/zinc/69/32/26/553693226.db2.gz	XYJOGTQLTFNMQG-KJHBSLKPSA-N	1	0	701.851	0.846	50	30	in-vitro	KCEARO
CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000098046769	554143418	/nfs/dbraw/zinc/14/34/18/554143418.db2.gz	DYJSCEWPQTYYKI-MHZLTWQESA-N	1	0	554.625	0.978	50	30		KCEARO
CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000098046770	554143474	/nfs/dbraw/zinc/14/34/74/554143474.db2.gz	DYJSCEWPQTYYKI-HHHXNRCGSA-N	1	0	554.625	0.978	50	30		KCEARO
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc12	ZINC000103674723	555462002	/nfs/dbraw/zinc/46/20/02/555462002.db2.gz	LQSLBVXESNRILG-FFZOFVMBSA-N	1	0	630.703	0.242	50	30		KCEARO
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000138347042	571451232	/nfs/dbraw/zinc/45/12/32/571451232.db2.gz	GPNWSJNNYYTLLQ-FWEHEUNISA-N	1	0	622.771	0.160	50	30	in-vitro	KCEARO
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC000252676943	572280505	/nfs/dbraw/zinc/28/05/05/572280505.db2.gz	XYJOGTQLTFNMQG-CMFOELQHSA-N	1	0	701.851	0.846	50	30		KCEARO
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC000252676944	572280538	/nfs/dbraw/zinc/28/05/38/572280538.db2.gz	XYJOGTQLTFNMQG-HEDHAPOWSA-N	1	0	701.851	0.846	50	30		KCEARO
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC000252676945	572280520	/nfs/dbraw/zinc/28/05/20/572280520.db2.gz	XYJOGTQLTFNMQG-KHCFOEMBSA-N	1	0	701.851	0.846	50	30		KCEARO
CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC000252676946	572280518	/nfs/dbraw/zinc/28/05/18/572280518.db2.gz	XYJOGTQLTFNMQG-OOVJQPIDSA-N	1	0	701.851	0.846	50	30		KCEARO
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc12	ZINC000255986011	572304524	/nfs/dbraw/zinc/30/45/24/572304524.db2.gz	LQSLBVXESNRILG-UXPWSPDFSA-N	1	0	630.703	0.242	50	30		KCEARO
C=C[C@H]1[C@@H](C[C@H]2[NH2+]CCc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@@H]1OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000261492940	572111384	/nfs/dbraw/zinc/11/13/84/572111384.db2.gz	PMGSORYXCLBPPS-HTOPDNLLSA-N	1	0	530.574	0.393	50	30		KCEARO
C=C[C@H]1[C@H](C[C@H]2[NH2+]CCc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@@H]1OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000261492941	572111404	/nfs/dbraw/zinc/11/14/04/572111404.db2.gz	PMGSORYXCLBPPS-UUFNBMMFSA-N	1	0	530.574	0.393	50	30		KCEARO
C=C[C@@H]1[C@H](C[C@H]2[NH2+]CCc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@@H]1OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000261492942	572111311	/nfs/dbraw/zinc/11/13/11/572111311.db2.gz	PMGSORYXCLBPPS-XSUBFFNZSA-N	1	0	530.574	0.393	50	30		KCEARO
C=C[C@@H]1[C@@H](C[C@H]2[NH2+]CCc3c4ccccc4[nH]c32)C(C(=O)OC)=CO[C@@H]1OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000261492943	572111473	/nfs/dbraw/zinc/11/14/73/572111473.db2.gz	PMGSORYXCLBPPS-YGBNXSSPSA-N	1	0	530.574	0.393	50	30		KCEARO
CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)[NH+]=C(NCCc1c[nH]cn1)N2	ZINC000952861599	1066258586	/nfs/dbraw/zinc/25/85/86/1066258586.db2.gz	FCTAUHKFSCFNNN-JKFKMHIGSA-N	1	0	547.664	0.560	50	30		KCEARO
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H]([NH+](C)C)[C@H]1O	ZINC001481398712	1066205981	/nfs/dbraw/zinc/20/59/81/1066205981.db2.gz	XYJOGTQLTFNMQG-QOCMILTLSA-N	1	0	701.851	0.846	50	30		KCEARO