smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(N)c2[n-]c3cn(-c4ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc4)c(=O)c-3nc2n1	ZINC000001745462	194133256	/nfs/dbraw/zinc/13/32/56/194133256.db2.gz	HZYYBORWWBCZHQ-SNVBAGLBSA-N	-3	3	466.414	-0.208	40	0		JBABHL
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000003872461	194365505	/nfs/dbraw/zinc/36/55/05/194365505.db2.gz	QFAADIRHLBXJJS-PTTAZLHSSA-N	-2	3	474.555	-0.954	40	0	in-vitro	JBABHL
CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000003872463	194365587	/nfs/dbraw/zinc/36/55/87/194365587.db2.gz	QFAADIRHLBXJJS-XPYWIHLFSA-N	-2	3	474.555	-0.954	40	0	in-vitro	JBABHL
C[C@@H](NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)CSCC(=O)[O-])C(N)=O	ZINC000004221684	525276575	/nfs/dbraw/zinc/27/65/75/525276575.db2.gz	AOUDWUFNYFYQRN-WOPDTQHZSA-N	-2	3	492.601	-0.806	40	0	biogenic,in-vitro	JBABHL
Nc1nc2c(c(=O)[n-]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2	ZINC000004228243	194385349	/nfs/dbraw/zinc/38/53/49/194385349.db2.gz	QYNUQALWYRSVHF-OLZOCXBDSA-N	-3	3	457.447	-0.522	40	0	endogenous,investigational	JBABHL
Nc1nc2c(c(=O)[n-]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CN2	ZINC000004228269	194385383	/nfs/dbraw/zinc/38/53/83/194385383.db2.gz	MEANFMOQMXYMCT-STQMWFEESA-O	-2	3	456.439	-0.614	40	0	in-vitro,metabolite	JBABHL
Nc1nc2c(c(=O)[n-]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2	ZINC000004228270	194385362	/nfs/dbraw/zinc/38/53/62/194385362.db2.gz	MEANFMOQMXYMCT-OLZOCXBDSA-O	-2	3	456.439	-0.614	40	0	endogenous,in-man	JBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706833	554492874	/nfs/dbraw/zinc/49/28/74/554492874.db2.gz	BPCLDCNZBUYGOD-KBMXLJTQSA-N	-3	3	462.459	-0.179	40	0		JBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706834	554492924	/nfs/dbraw/zinc/49/29/24/554492924.db2.gz	BPCLDCNZBUYGOD-VNQPRFMTSA-N	-3	3	462.459	-0.179	40	0		JBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706835	554492865	/nfs/dbraw/zinc/49/28/65/554492865.db2.gz	BPCLDCNZBUYGOD-BMFZPTHFSA-N	-3	3	462.459	-0.179	40	0		JBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706836	554492892	/nfs/dbraw/zinc/49/28/92/554492892.db2.gz	BPCLDCNZBUYGOD-FVQBIDKESA-N	-3	3	462.459	-0.179	40	0		JBABHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008655682	527559261	/nfs/dbraw/zinc/55/92/61/527559261.db2.gz	GOPPVQOEWUBPLM-KBPBESRZSA-N	-3	3	487.473	-0.341	40	0		JBABHL
COc1c2c(cc3c1C[C@@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@H](c1c(=O)[nH]c(=O)n(C)c1[O-])C3)OCO2	ZINC000009234351	555007719	/nfs/dbraw/zinc/00/77/19/555007719.db2.gz	ADKBAWJVGWFRBU-ANFZBRINSA-N	-2	3	472.410	-0.842	40	0		JBABHL
COc1c2c(cc3c1C[C@@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@H](c1c([O-])[nH]c(=O)n(C)c1=O)C3)OCO2	ZINC000009234351	555007715	/nfs/dbraw/zinc/00/77/15/555007715.db2.gz	ADKBAWJVGWFRBU-ANFZBRINSA-N	-2	3	472.410	-0.842	40	0		JBABHL
COc1c2c(cc3c1C[C@@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@H](c1c(=O)[nH]c(=O)n(C)c1[O-])C3)OCO2	ZINC000009234354	555007669	/nfs/dbraw/zinc/00/76/69/555007669.db2.gz	ADKBAWJVGWFRBU-FPQVQZPGSA-N	-2	3	472.410	-0.842	40	0		JBABHL
COc1c2c(cc3c1C[C@@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@H](c1c([O-])[nH]c(=O)n(C)c1=O)C3)OCO2	ZINC000009234354	555007667	/nfs/dbraw/zinc/00/76/67/555007667.db2.gz	ADKBAWJVGWFRBU-FPQVQZPGSA-N	-2	3	472.410	-0.842	40	0		JBABHL
Nc1cc(=O)[n-]c(SCC(=O)N2CCN(C(=O)CSc3nc(N)cc(=O)[n-]3)CC2)n1	ZINC000013451746	555400905	/nfs/dbraw/zinc/40/09/05/555400905.db2.gz	FBQRHGQBRNYELM-UHFFFAOYSA-N	-2	3	452.522	-0.603	40	0		JBABHL
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000016051674	519225570	/nfs/dbraw/zinc/22/55/70/519225570.db2.gz	QFAADIRHLBXJJS-FITYOTRXSA-N	-2	3	474.555	-0.954	40	0	in-vitro	JBABHL
Nc1nc(N)c2[n-]c3cn(-c4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4)c(=O)c-3nc2n1	ZINC000017025308	556204563	/nfs/dbraw/zinc/20/45/63/556204563.db2.gz	HZYYBORWWBCZHQ-JTQLQIEISA-N	-3	3	466.414	-0.208	40	0		JBABHL
O=c1[n-]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000025758721	556232079	/nfs/dbraw/zinc/23/20/79/556232079.db2.gz	UFJPAQSLHAGEBL-VQVTYTSYSA-N	-5	3	492.167	-0.889	40	0		JBABHL
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000027420460	556278089	/nfs/dbraw/zinc/27/80/89/556278089.db2.gz	QFAADIRHLBXJJS-AYIQCDPPSA-N	-2	3	474.555	-0.954	40	0		JBABHL
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000027420465	556278139	/nfs/dbraw/zinc/27/81/39/556278139.db2.gz	QFAADIRHLBXJJS-HNWLLIRGSA-N	-2	3	474.555	-0.954	40	0		JBABHL
O=C([O-])[C@@H]1O[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000038401488	574414370	/nfs/dbraw/zinc/41/43/70/574414370.db2.gz	FNTJVYCFNVUBOL-BJQFSTQPSA-N	-4	3	462.363	-0.152	40	0	endogenous,in-man	JBABHL
O=C([O-])[C@@H]1O[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000038401488	574414369	/nfs/dbraw/zinc/41/43/69/574414369.db2.gz	FNTJVYCFNVUBOL-BJQFSTQPSA-N	-4	3	462.363	-0.152	40	0	endogenous,in-man	JBABHL
O=c1[n-]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000062613203	569613022	/nfs/dbraw/zinc/61/30/22/569613022.db2.gz	UFJPAQSLHAGEBL-ACZMJKKPSA-N	-5	3	492.167	-0.889	40	0		JBABHL
O=c1[n-]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000062613207	569612960	/nfs/dbraw/zinc/61/29/60/569612960.db2.gz	UFJPAQSLHAGEBL-LYFYHCNISA-N	-5	3	492.167	-0.889	40	0		JBABHL
O=c1[n-]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000062613214	569613005	/nfs/dbraw/zinc/61/30/05/569613005.db2.gz	UFJPAQSLHAGEBL-DSYKOEDSSA-N	-5	3	492.167	-0.889	40	0		JBABHL
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071404892	569696996	/nfs/dbraw/zinc/69/69/96/569696996.db2.gz	QFAADIRHLBXJJS-WLGNDBIMSA-N	-2	3	474.555	-0.954	40	0		JBABHL
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071404893	519225299	/nfs/dbraw/zinc/22/52/99/519225299.db2.gz	QFAADIRHLBXJJS-ZLVKTETGSA-N	-2	3	474.555	-0.954	40	0		JBABHL
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071789697	569698471	/nfs/dbraw/zinc/69/84/71/569698471.db2.gz	QFAADIRHLBXJJS-CNLQAYEWSA-N	-2	3	474.555	-0.954	40	0	in-vitro	JBABHL
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071789698	569698434	/nfs/dbraw/zinc/69/84/34/569698434.db2.gz	QFAADIRHLBXJJS-HSMRXVHUSA-N	-2	3	474.555	-0.954	40	0	in-vitro	JBABHL
CC(C)C[C@H](N)[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071789699	569698517	/nfs/dbraw/zinc/69/85/17/569698517.db2.gz	QFAADIRHLBXJJS-IHWGESPNSA-N	-2	3	474.555	-0.954	40	0	in-vitro	JBABHL
CC(C)C[C@@H](N)[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000071789700	569698540	/nfs/dbraw/zinc/69/85/40/569698540.db2.gz	QFAADIRHLBXJJS-PVTMVUMOSA-N	-2	3	474.555	-0.954	40	0	in-vitro	JBABHL
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000095535390	569725626	/nfs/dbraw/zinc/72/56/26/569725626.db2.gz	QFAADIRHLBXJJS-XLTGGDBASA-N	-2	3	474.555	-0.954	40	0		JBABHL
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000102181013	569810888	/nfs/dbraw/zinc/81/08/88/569810888.db2.gz	QFAADIRHLBXJJS-DRBLLZIRSA-N	-2	3	474.555	-0.954	40	0		JBABHL
COCCOCCOCCOCCOCCOCCOCCOCCOCCP(=O)([O-])[O-]	ZINC000144847876	569867759	/nfs/dbraw/zinc/86/77/59/569867759.db2.gz	UEQSLJQFVIWCCW-UHFFFAOYSA-N	-2	3	492.499	-0.057	40	0		JBABHL
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)C(C)C	ZINC000248081818	570073571	/nfs/dbraw/zinc/07/35/71/570073571.db2.gz	QFAADIRHLBXJJS-KUHBDSFDSA-N	-2	3	474.555	-0.954	40	0		JBABHL
C[C@]1(O)CC2(CCN(C(=O)COCC(=O)[O-])CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O	ZINC000257299136	570138237	/nfs/dbraw/zinc/13/82/37/570138237.db2.gz	ROWPUDCXCPKJLI-SJCJKPOMSA-N	-2	3	490.307	-0.114	40	0		JBABHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC001560405339	1069278513	/nfs/dbraw/zinc/27/85/13/1069278513.db2.gz	IBEDLJVBVQHGAR-GFCCVEGCSA-N	-3	3	472.438	-0.155	40	0		JBABHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@@H](CNc1ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC001560405340	1069278653	/nfs/dbraw/zinc/27/86/53/1069278653.db2.gz	IBEDLJVBVQHGAR-LBPRGKRZSA-N	-3	3	472.438	-0.155	40	0		JBABHL