smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)(Cc1ccccc1)[N-][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1	ZINC000005409964	291339191	/nfs/dbraw/zinc/33/91/91/291339191.db2.gz	LDNRRVDSHGFVEN-FNAHDJPLSA-N	-1	3	446.573	2.228	10	0	biogenic	IEAEHM
O=S(=O)([N-][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1)c1cccs1	ZINC000005410012	291339208	/nfs/dbraw/zinc/33/92/08/291339208.db2.gz	AYMZKSCOKYNQHZ-RNIPGJKVSA-N	-1	3	438.575	2.148	10	0		IEAEHM
CCC[C@@H](C(=O)[N-]C1=NN(C(C)=O)C2(CCN(C(=O)OC(C)(C)C)CC2)S1)N(C)C	ZINC000408518128	557412374	/nfs/dbraw/zinc/41/23/74/557412374.db2.gz	VJVJHWXEGYCXFM-HNNXBMFYSA-N	-1	3	441.598	2.426	10	0		IEAEHM
CCN(CC)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCN3CCCC[C@@H]3C)c(=O)c2c1	ZINC000008602314	562955812	/nfs/dbraw/zinc/95/58/12/562955812.db2.gz	SDBYNBLYTKDRRD-INIZCTEOSA-N	-1	3	448.589	2.163	10	0		IEAEHM
O=C(CSc1nc2c(nc[n-]c2=O)n1C[C@@H]1CCCO1)N1CCCc2ccccc21	ZINC000020533668	527056275	/nfs/dbraw/zinc/05/62/75/527056275.db2.gz	HRRAIYIXRDANIS-HNNXBMFYSA-N	-1	3	425.514	2.370	10	0		IEAEHM
O=C1N[C@@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	ZINC000008590587	562951758	/nfs/dbraw/zinc/95/17/58/562951758.db2.gz	IOKAAAPSCAYDQM-KRWDZBQOSA-N	-1	3	427.404	2.018	10	0		IEAEHM
COCC(=O)N(Cc1ccco1)Cc1nc(COC)c(Cc2cccc(OC)c2)c(=O)[n-]1	ZINC000096317817	569393583	/nfs/dbraw/zinc/39/35/83/569393583.db2.gz	XJWDHIVVRGJXBN-UHFFFAOYSA-N	-1	3	441.484	2.284	10	0		IEAEHM
CCCc1c(OCCCCc2nnn(CCCCc3nnn[n-]3)n2)ccc(C(C)=O)c1O	ZINC000003919415	562939277	/nfs/dbraw/zinc/93/92/77/562939277.db2.gz	LTMJMFMIOHHHIQ-UHFFFAOYSA-N	-1	3	442.524	2.472	10	0		IEAEHM
CCCc1c(OCCCCc2nnn(CCCCc3nn[n-]n3)n2)ccc(C(C)=O)c1O	ZINC000003919415	562939279	/nfs/dbraw/zinc/93/92/79/562939279.db2.gz	LTMJMFMIOHHHIQ-UHFFFAOYSA-N	-1	3	442.524	2.472	10	0		IEAEHM
O=C([O-])Cn1c(=O)n(CCCN2CCc3ccccc3C2)c(=O)c2cc(Cl)ccc21	ZINC000073659186	527640740	/nfs/dbraw/zinc/64/07/40/527640740.db2.gz	XYHBXFYZOPJAGC-UHFFFAOYSA-N	-1	3	427.888	2.350	10	0		IEAEHM
CCCN(CCC)Cc1c(C(=O)[N-]N=C/C(C)=C\c2ccco2)nnn1-c1nonc1N	ZINC000015935228	563018621	/nfs/dbraw/zinc/01/86/21/563018621.db2.gz	QZAKIHCFBWFSFX-QNKGQHBXSA-N	-1	3	441.496	2.267	10	0		IEAEHM
COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1[O-]	ZINC000006296495	193896671	/nfs/dbraw/zinc/89/66/71/193896671.db2.gz	UZBLRFNGCPWRRD-UHFFFAOYSA-N	-1	3	441.509	2.046	10	0		IEAEHM
O=C([O-])C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CCN1CCN(c2ccccn2)CC1	ZINC000020463419	527630099	/nfs/dbraw/zinc/63/00/99/527630099.db2.gz	QPJUCZZJYYMCIE-OALUTQOASA-N	-1	3	426.517	2.440	10	0	biogenic	IEAEHM
CCOC(=O)Cc1csc([N-]N=C2NC(=O)C(=Cc3ccc([N+](=O)[O-])cc3)S2)n1	ZINC000048553131	569584100	/nfs/dbraw/zinc/58/41/00/569584100.db2.gz	SWOLUYXEBABOLL-NTUHNPAUSA-N	-1	3	433.471	2.744	10	0		IEAEHM
CCOC(=O)[C@@]([N-]S(=O)(=O)c1ccccc1)(NC(=O)Cc1ccccc1)C(F)(F)F	ZINC000020609028	521348330	/nfs/dbraw/zinc/34/83/30/521348330.db2.gz	YVJYQPKUQWEGEJ-SFHVURJKSA-N	-1	3	444.431	2.146	10	0		IEAEHM
CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)cc1	ZINC000021706697	525217388	/nfs/dbraw/zinc/21/73/88/525217388.db2.gz	XOQPHHDCGMAXOI-IBGZPJMESA-N	-1	3	429.542	2.269	10	0		IEAEHM
Cc1ccc(C)c(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)c1	ZINC000065025189	569090410	/nfs/dbraw/zinc/09/04/10/569090410.db2.gz	ZEGSINIUAHNBLH-UHFFFAOYSA-N	-1	3	443.573	2.145	10	0		IEAEHM
COc1cccc(CNC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)c1	ZINC000020280947	569587092	/nfs/dbraw/zinc/58/70/92/569587092.db2.gz	MPHDPCUWADHWGV-QGZVFWFLSA-N	-1	3	434.543	2.319	10	0		IEAEHM
CCOC(=O)[C@]([N-]S(=O)(=O)c1ccccc1)(NC(=O)Cc1ccccc1)C(F)(F)F	ZINC000020609027	521174226	/nfs/dbraw/zinc/17/42/26/521174226.db2.gz	YVJYQPKUQWEGEJ-GOSISDBHSA-N	-1	3	444.431	2.146	10	0		IEAEHM
CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)cc1	ZINC000021706694	525218111	/nfs/dbraw/zinc/21/81/11/525218111.db2.gz	XOQPHHDCGMAXOI-LJQANCHMSA-N	-1	3	429.542	2.269	10	0		IEAEHM
O=C(CSc1nc2c(nc[n-]c2=O)n1C[C@H]1CCCO1)N1CCCc2ccccc21	ZINC000020533669	527058614	/nfs/dbraw/zinc/05/86/14/527058614.db2.gz	HRRAIYIXRDANIS-OAHLLOKOSA-N	-1	3	425.514	2.370	10	0		IEAEHM
O=C(Cc1ccccc1)N1CCN(c2nc(CN3CCc4ccccc4C3)cc(=O)[n-]2)CC1	ZINC000035926464	527278941	/nfs/dbraw/zinc/27/89/41/527278941.db2.gz	NJMWKIGMANDYMK-UHFFFAOYSA-N	-1	3	443.551	2.220	10	0		IEAEHM
O=C1N[C@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1CCc1ccccc1	ZINC000008590588	562951761	/nfs/dbraw/zinc/95/17/61/562951761.db2.gz	IOKAAAPSCAYDQM-QGZVFWFLSA-N	-1	3	427.404	2.018	10	0		IEAEHM
C[C@@H](Oc1cccc2ccccc21)C(=O)[N-]N1S(=O)(=O)c2ccccc2S1(=O)=O	ZINC000003583964	569454406	/nfs/dbraw/zinc/45/44/06/569454406.db2.gz	ZYNMLWVSXRYSTI-CYBMUJFWSA-N	-1	3	432.479	2.032	10	0		IEAEHM
CC(=O)N1CCCN(CC[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]2CC(=O)[O-])CC1	ZINC000012481105	519527873	/nfs/dbraw/zinc/52/78/73/519527873.db2.gz	IAZIYPWQXNPJNA-OALUTQOASA-N	-1	3	435.590	2.174	10	0	biogenic	IEAEHM
C[C@H](Oc1cccc2ccccc21)C(=O)[N-]N1S(=O)(=O)c2ccccc2S1(=O)=O	ZINC000003583962	569454399	/nfs/dbraw/zinc/45/43/99/569454399.db2.gz	ZYNMLWVSXRYSTI-ZDUSSCGKSA-N	-1	3	432.479	2.032	10	0		IEAEHM
COc1cccc(CNC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)c1	ZINC000020280943	569587102	/nfs/dbraw/zinc/58/71/02/569587102.db2.gz	MPHDPCUWADHWGV-KRWDZBQOSA-N	-1	3	434.543	2.319	10	0		IEAEHM
COC(=O)[C@]1(Cc2ccc3c(c2)C[C@H](C(C)(C)O)O3)OC(=O)C([O-])=C1c1ccc(O)cc1	ZINC000035466088	563089904	/nfs/dbraw/zinc/08/99/04/563089904.db2.gz	NVAIFFOQCAKMAH-HOYKHHGWSA-N	-1	3	440.448	2.447	10	0		IEAEHM
CCC[C@H](C(=O)[N-]C1=NN(C(C)=O)C2(CCN(C(=O)OC(C)(C)C)CC2)S1)N(C)C	ZINC000408518129	557412355	/nfs/dbraw/zinc/41/23/55/557412355.db2.gz	VJVJHWXEGYCXFM-OAHLLOKOSA-N	-1	3	441.598	2.426	10	0		IEAEHM
CCN1CCC[C@H]1CNC(=O)c1c([O-])c(I)cc(OC)c1OC	ZINC000026379848	563031385	/nfs/dbraw/zinc/03/13/85/563031385.db2.gz	BKJGKGPGPACEQW-JTQLQIEISA-N	-1	3	434.274	2.228	10	0		IEAEHM