smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCNC(=O)CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000095595817	185014936	/nfs/dbraw/zinc/01/49/36/185014936.db2.gz	HHHVDWVNPMQYAK-SFYZADRCSA-N	-1	0	256.258	-0.981	1	30		CBEFRM
[NH3+][C@H](CC1=CC(=O)C2=N[C@@H](C(=O)[O-])CSC2=C1)C(=O)[O-]	ZINC000085588723	574416680	/nfs/dbraw/zinc/41/66/80/574416680.db2.gz	NANJICKTJNNTGA-RNFRBKRXSA-N	-1	0	296.304	-0.178	1	30	endogenous,in-man	CBEFRM
CC(=O)N(O)CC[C@H](n1ccnn1)[P@@](=O)([O-])O	ZINC000095595163	185013860	/nfs/dbraw/zinc/01/38/60/185013860.db2.gz	QNIWJIBJYINTNF-SSDOTTSWSA-N	-1	0	264.178	-0.418	1	30		CBEFRM
O=C([O-])CC(=O)N[C@@H](Cc1ccccc1)C(=O)NO	ZINC000029485504	171600925	/nfs/dbraw/zinc/60/09/25/171600925.db2.gz	NZANRTNJFDQLKN-VIFPVBQESA-N	-1	0	266.253	-0.306	1	30		CBEFRM
[NH3+][C@H](CCC(=O)[O-])C(=O)NC(CS)C(=O)[O-]	ZINC000100386549	571805339	/nfs/dbraw/zinc/80/53/39/571805339.db2.gz	HWMSZWPAGFZMIQ-SCSAIBSYSA-N	-1	0	250.276	-0.490	1	30	endogenous,in-vitro	CBEFRM
C[C@]1(CS)C(=O)N2CCC[C@H](C(=O)[O-])N2C1=O	ZINC000026850611	171501352	/nfs/dbraw/zinc/50/13/52/171501352.db2.gz	ARCROKJASMENMS-LDWIPMOCSA-N	-1	0	258.299	-0.245	1	30		CBEFRM
C=C1C[C@@H]1C[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000071756644	571780357	/nfs/dbraw/zinc/78/03/57/571780357.db2.gz	UYDZYCPIQSRXKU-IWSPIJDZSA-N	-1	0	270.285	-0.286	1	30	endogenous,in-man	CBEFRM
CC1(C)OC(=O)C(=CNCC(=O)NCC(=O)[O-])C(=O)O1	ZINC000006498716	170207328	/nfs/dbraw/zinc/20/73/28/170207328.db2.gz	BHJBAEUGHYCKKB-KGVSQERTSA-N	-1	0	286.240	-0.663	1	30		CBEFRM
C=CCSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261415	571738432	/nfs/dbraw/zinc/73/84/32/571738432.db2.gz	FUTHBNRZCFKVQZ-JGVFFNPUSA-N	-1	0	290.341	-0.333	1	30	endogenous,in-man	CBEFRM
C=C1C[C@H]1C[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000014514423	571711715	/nfs/dbraw/zinc/71/17/15/571711715.db2.gz	UYDZYCPIQSRXKU-YIZRAAEISA-N	-1	0	270.285	-0.286	1	30	endogenous,in-man	CBEFRM
Cc1[n-]n(-c2ncc(C#N)c(=O)[nH]2)c(=O)c1CCO	ZINC000009682962	170384220	/nfs/dbraw/zinc/38/42/20/170384220.db2.gz	DZWFSJJETCGGST-UHFFFAOYSA-N	-1	0	261.241	-0.624	1	30		CBEFRM
C=CCO[C@@H]1C[C@@H]2[C@@H]([C@@]2(F)C(=O)[O-])[C@]1([NH3+])C(=O)[O-]	ZINC000013582117	170564948	/nfs/dbraw/zinc/56/49/48/170564948.db2.gz	VQTMRCJHLJOJFW-DRGKHVIXSA-N	-1	0	259.233	-0.218	1	30		CBEFRM
C=CCSC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261413	571738597	/nfs/dbraw/zinc/73/85/97/571738597.db2.gz	FUTHBNRZCFKVQZ-SFYZADRCSA-N	-1	0	290.341	-0.333	1	30	endogenous,in-man	CBEFRM
C=C1C[C@H]1C[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000014514425	571711763	/nfs/dbraw/zinc/71/17/63/571711763.db2.gz	UYDZYCPIQSRXKU-DJLDLDEBSA-N	-1	0	270.285	-0.286	1	30	endogenous,in-man	CBEFRM
C=C1C[C@@H]1C[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000071756645	571780539	/nfs/dbraw/zinc/78/05/39/571780539.db2.gz	UYDZYCPIQSRXKU-HLTSFMKQSA-N	-1	0	270.285	-0.286	1	30	endogenous,in-man	CBEFRM
C[C@@H](O)[C@@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)[O-]	ZINC000013524361	170557945	/nfs/dbraw/zinc/55/79/45/170557945.db2.gz	YPBKWUNJSDEZEA-RFXWILSISA-N	-1	0	273.241	-0.030	1	30		CBEFRM
[NH3+][C@H](CS)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486617	574415789	/nfs/dbraw/zinc/41/57/89/574415789.db2.gz	KEJQGBNVHURVHE-SCSAIBSYSA-N	-1	0	250.276	-0.490	1	30	endogenous,in-vitro	CBEFRM
CC(=O)N(O)CC[C@@H](n1ccnn1)[P@@](=O)([O-])O	ZINC000095595162	185014332	/nfs/dbraw/zinc/01/43/32/185014332.db2.gz	QNIWJIBJYINTNF-ZETCQYMHSA-N	-1	0	264.178	-0.418	1	30		CBEFRM
O=C([O-])CN(CCS)CC[N@H+](CCS)CC(=O)[O-]	ZINC000022043411	171350376	/nfs/dbraw/zinc/35/03/76/171350376.db2.gz	OFFQAZUXMDXRTH-UHFFFAOYSA-N	-1	0	296.414	-0.381	1	30		CBEFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=N/O)[C@H]2SC1	ZINC000040431285	174260112	/nfs/dbraw/zinc/26/01/12/174260112.db2.gz	LGBVFRCIYFGIKI-NJQKBMNKSA-N	-1	0	286.265	-0.367	1	30		CBEFRM
C=CCSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261417	571738495	/nfs/dbraw/zinc/73/84/95/571738495.db2.gz	FUTHBNRZCFKVQZ-HTQZYQBOSA-N	-1	0	290.341	-0.333	1	30	endogenous,in-man	CBEFRM
NC(=[NH2+])NCCCC(NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488787	574416506	/nfs/dbraw/zinc/41/65/06/574416506.db2.gz	UXWFEPDFYMLZJC-UHFFFAOYSA-N	-1	0	274.277	-0.694	1	30	endogenous,in-vitro	CBEFRM
C#Cc1cn(CC=C2OC(=O)C(O)=C2[O-])c(=O)[nH]c1=O	ZINC000028643150	171568496	/nfs/dbraw/zinc/56/84/96/171568496.db2.gz	HEZZUCUJQNMRSL-CLTKARDFSA-N	-1	0	276.204	-0.714	1	30		CBEFRM
CN1c2ccccc2C2(C1=O)[C@@]1(C#N)C(=O)[N-]C(=O)[C@@]21C#N	ZINC000100205488	290320509	/nfs/dbraw/zinc/32/05/09/290320509.db2.gz	XCDVULLZTDRVJW-YIONKMFJSA-N	-1	0	292.254	-0.409	2	30		CBEFRM
[NH3+][C@@H](CS)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486613	574415793	/nfs/dbraw/zinc/41/57/93/574415793.db2.gz	KEJQGBNVHURVHE-BYPYZUCNSA-N	-1	0	250.276	-0.490	1	30	endogenous,in-vitro	CBEFRM
C=C1C[C@H]1C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000005157444	571687783	/nfs/dbraw/zinc/68/77/83/571687783.db2.gz	UYDZYCPIQSRXKU-XHNCKOQMSA-N	-1	0	270.285	-0.286	1	30	endogenous,in-man	CBEFRM
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CS)C(=O)[O-]	ZINC000100386553	574417633	/nfs/dbraw/zinc/41/76/33/574417633.db2.gz	HWMSZWPAGFZMIQ-BYPYZUCNSA-N	-1	0	250.276	-0.490	1	30	endogenous,in-vitro	CBEFRM
O=C([O-])[C@@H]1CCCN2C(=O)C[C@H](CS)C(=O)N12	ZINC000003814171	169913544	/nfs/dbraw/zinc/91/35/44/169913544.db2.gz	HLVPIMXVFCLKAM-RQJHMYQMSA-N	-1	0	258.299	-0.245	1	30		CBEFRM