smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)[N-][N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	ZINC000001582169	555704205	/nfs/dbraw/zinc/70/42/05/555704205.db2.gz	XIGYGSWHUUFLKZ-UHFFFAOYSA-N	-2	0	432.476	0.893	40	0		ICABRL
O=C([O-])[C@H](CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)S(=O)(=O)[O-]	ZINC000001640920	555707869	/nfs/dbraw/zinc/70/78/69/555707869.db2.gz	KGURCQKMBRSUMP-JTQLQIEISA-N	-3	0	435.461	0.614	40	0		ICABRL
Nc1nc2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH]c2c(N)n1	ZINC000001716541	555710644	/nfs/dbraw/zinc/71/06/44/555710644.db2.gz	XQXLPZJMXDIXDW-SNVBAGLBSA-N	-2	0	428.409	0.177	40	0		ICABRL
CN(Cc1nc2nc(N)nc(N)c2[nH]1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001716542	523557427	/nfs/dbraw/zinc/55/74/27/523557427.db2.gz	DWWYTSWWEMXFNT-LLVKDONJSA-N	-2	0	442.436	0.202	40	0		ICABRL
Nc1nc(N)c2nc(NCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000001748978	555712401	/nfs/dbraw/zinc/71/24/01/555712401.db2.gz	IZMQQJRPFCPPQS-NSHDSACASA-N	-2	0	440.420	0.244	40	0		ICABRL
O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2ccccc2)[C@@H](O)[C@H]1O	ZINC000001852448	568925027	/nfs/dbraw/zinc/92/50/27/568925027.db2.gz	DWVANBHPEPSMOV-MJFSBKNWSA-N	-2	0	437.349	0.167	40	0		ICABRL
O=C([O-])[C@@H]1O[C@@H](Oc2cc([O-])c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000002583719	562928356	/nfs/dbraw/zinc/92/83/56/562928356.db2.gz	JBFOLLJCGUCDQP-GQUPQBGVSA-N	-2	0	446.364	0.142	40	0		ICABRL
O=C([O-])c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1	ZINC000002788409	555821287	/nfs/dbraw/zinc/82/12/87/555821287.db2.gz	LIKKYXZJTTYUNI-UHFFFAOYSA-N	-2	0	428.444	0.340	40	0		ICABRL
O=P([O-])([O-])OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2)[C@@H](O)[C@H]1O	ZINC000003212712	568925543	/nfs/dbraw/zinc/92/55/43/568925543.db2.gz	DWVANBHPEPSMOV-PLNCSYRRSA-N	-2	0	437.349	0.167	40	0		ICABRL
Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004517559	555999388	/nfs/dbraw/zinc/99/93/88/555999388.db2.gz	OZRNSSUDZOLUSN-GFCCVEGCSA-N	-2	0	443.420	0.010	40	0	in-vivo	ICABRL
O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O	ZINC000005412148	556051397	/nfs/dbraw/zinc/05/13/97/556051397.db2.gz	DWVANBHPEPSMOV-VYHVBIQSSA-N	-2	0	437.349	0.167	40	0		ICABRL
O=P([O-])([O-])OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O	ZINC000005412151	556051471	/nfs/dbraw/zinc/05/14/71/556051471.db2.gz	DWVANBHPEPSMOV-ZCTGUTNYSA-N	-2	0	437.349	0.167	40	0		ICABRL
O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2ccccc2)[C@@H](O)[C@@H]1O	ZINC000005412155	556051700	/nfs/dbraw/zinc/05/17/00/556051700.db2.gz	DWVANBHPEPSMOV-SYEQVDHESA-N	-2	0	437.349	0.167	40	0		ICABRL
O=P([O-])([O-])OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2)[C@@H](O)[C@@H]1O	ZINC000005412158	556051683	/nfs/dbraw/zinc/05/16/83/556051683.db2.gz	DWVANBHPEPSMOV-XZBIERFOSA-N	-2	0	437.349	0.167	40	0		ICABRL
CC(=O)O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C[N-]C(=O)C(F)(F)F)O1	ZINC000005574429	556059717	/nfs/dbraw/zinc/05/97/17/556059717.db2.gz	KMKLIKYVQZRGBT-XKNYDFJKSA-N	-2	0	438.277	0.322	40	0		ICABRL
CC(=O)O[C@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C[N-]C(=O)C(F)(F)F)O1	ZINC000005574431	556059847	/nfs/dbraw/zinc/05/98/47/556059847.db2.gz	KMKLIKYVQZRGBT-QEYWKRMJSA-N	-2	0	438.277	0.322	40	0		ICABRL
CC(=O)O[C@@H]1C[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C[N-]C(=O)C(F)(F)F)O1	ZINC000005574433	556059823	/nfs/dbraw/zinc/05/98/23/556059823.db2.gz	KMKLIKYVQZRGBT-KATARQTJSA-N	-2	0	438.277	0.322	40	0		ICABRL
CC(=O)O[C@H]1C[C@@H]([N-]C(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C[N-]C(=O)C(F)(F)F)O1	ZINC000005574434	556059854	/nfs/dbraw/zinc/05/98/54/556059854.db2.gz	KMKLIKYVQZRGBT-RGOKHQFPSA-N	-2	0	438.277	0.322	40	0		ICABRL
O=P([O-])([O-])O[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2ccc(F)cc2)[C@H](O)[C@@H]1O	ZINC000005665362	556062398	/nfs/dbraw/zinc/06/23/98/556062398.db2.gz	PHEHFLWZXFWCCY-KNPMLCFXSA-N	-2	0	441.312	0.264	40	0		ICABRL
O=P([O-])([O-])O[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc(F)cc2)[C@H](O)[C@@H]1O	ZINC000005665364	556062282	/nfs/dbraw/zinc/06/22/82/556062282.db2.gz	PHEHFLWZXFWCCY-KOZAUXTDSA-N	-2	0	441.312	0.264	40	0		ICABRL
O=P([O-])([O-])O[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2ccc(F)cc2)[C@@H](O)[C@@H]1O	ZINC000005665365	556062345	/nfs/dbraw/zinc/06/23/45/556062345.db2.gz	PHEHFLWZXFWCCY-APYUEPQZSA-N	-2	0	441.312	0.264	40	0		ICABRL
O=P([O-])([O-])O[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc(F)cc2)[C@@H](O)[C@@H]1O	ZINC000005665367	556062353	/nfs/dbraw/zinc/06/23/53/556062353.db2.gz	PHEHFLWZXFWCCY-RKLWJJNISA-N	-2	0	441.312	0.264	40	0		ICABRL
O=C([O-])[C@@H](CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)S(=O)(=O)[O-]	ZINC000008614202	556192204	/nfs/dbraw/zinc/19/22/04/556192204.db2.gz	KGURCQKMBRSUMP-SNVBAGLBSA-N	-3	0	435.461	0.614	40	0		ICABRL
Nc1ncc(NCCCNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000008618932	556193311	/nfs/dbraw/zinc/19/33/11/556193311.db2.gz	WMFWNLXPANBCNG-ZDUSSCGKSA-N	-2	0	432.437	0.726	40	0		ICABRL
Nc1ncc(NCCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000008627228	556193801	/nfs/dbraw/zinc/19/38/01/556193801.db2.gz	WMFWNLXPANBCNG-CYBMUJFWSA-N	-2	0	432.437	0.726	40	0		ICABRL
CN(Cc1nc2nc(N)nc(N)c2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008627931	556193867	/nfs/dbraw/zinc/19/38/67/556193867.db2.gz	DWWYTSWWEMXFNT-NSHDSACASA-N	-2	0	442.436	0.202	40	0		ICABRL
Nc1nc2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH]c2c(N)n1	ZINC000008628079	556193888	/nfs/dbraw/zinc/19/38/88/556193888.db2.gz	XQXLPZJMXDIXDW-JTQLQIEISA-N	-2	0	428.409	0.177	40	0		ICABRL
Cc1c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc(=O)n1Cc1cnc(C)nc1N	ZINC000013540298	562992738	/nfs/dbraw/zinc/99/27/38/562992738.db2.gz	ZGJUYGIRPQSCFA-UHFFFAOYSA-N	-3	0	440.311	0.716	40	0	in-vitro	ICABRL
Nc1nc(N)c2nc(NCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000017040024	556653892	/nfs/dbraw/zinc/65/38/92/556653892.db2.gz	IZMQQJRPFCPPQS-LLVKDONJSA-N	-2	0	440.420	0.244	40	0		ICABRL
O=C([O-])CC[C@@H](NC(=O)c1ccc(NCc2c[nH]c3nc(=O)[n-]c(=O)c-3n2)cc1)C(=O)[O-]	ZINC000017421394	556677080	/nfs/dbraw/zinc/67/70/80/556677080.db2.gz	KFTXGCKSLKYBTJ-GFCCVEGCSA-N	-3	0	442.388	0.079	40	0		ICABRL
CN(c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1cnc2nc(N)nc(N)c2n1	ZINC000028711171	563062726	/nfs/dbraw/zinc/06/27/26/563062726.db2.gz	BKAFQOMHUUCVKB-NSHDSACASA-N	-2	0	440.420	0.400	40	0		ICABRL
CN(c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1cnc2nc(N)nc(N)c2n1	ZINC000028711172	563062673	/nfs/dbraw/zinc/06/26/73/563062673.db2.gz	BKAFQOMHUUCVKB-LLVKDONJSA-N	-2	0	440.420	0.400	40	0		ICABRL
O=C([O-])[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031161007	291317074	/nfs/dbraw/zinc/31/70/74/291317074.db2.gz	IDRSJGHHZXBATQ-ZFORQUDYSA-N	-2	0	430.365	0.437	40	0	biogenic,in-vitro	ICABRL
Cc1c(Nc2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)[O-]	ZINC000031538381	1072865576	/nfs/dbraw/zinc/86/55/76/1072865576.db2.gz	QTCMFDMVQUHRND-QYRAFCHESA-N	-2	0	447.396	0.486	40	0		ICABRL
O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000033902452	556569156	/nfs/dbraw/zinc/56/91/56/556569156.db2.gz	RBZXVQOCMCPTHC-KSPMYQCISA-N	-2	0	426.324	0.601	40	0	in-vitro	ICABRL
O=C([O-])[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000034774793	556328381	/nfs/dbraw/zinc/32/83/81/556328381.db2.gz	JIVINIISUDEORF-ZFORQUDYSA-N	-2	0	446.364	0.142	40	0	endogenous,in-man	ICABRL
O=C([O-])[C@H]1O[C@@H](Oc2ccc(-c3coc4cc([O-])cc(O)c4c3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000035454640	526336401	/nfs/dbraw/zinc/33/64/01/526336401.db2.gz	NHEBJNCJBWUPCK-ZFORQUDYSA-N	-2	0	446.364	0.142	40	0	endogenous,in-man	ICABRL
O=C([O-])[C@H]1O[C@@H](Oc2ccc(-c3coc4cc([O-])ccc4c3=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000036375370	556597551	/nfs/dbraw/zinc/59/75/51/556597551.db2.gz	ATUYSKUVHUPXBV-ZFORQUDYSA-N	-2	0	430.365	0.437	40	0	endogenous,in-man	ICABRL
Nc1nc2c(c(=O)[nH]1)[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000077301924	568784953	/nfs/dbraw/zinc/78/49/53/568784953.db2.gz	YVRHJHKPTURIID-NWDGAFQWSA-N	-2	0	443.416	0.068	40	0	in-vitro	ICABRL
COc1cc([O-])c(C(=O)c2ccc(S(=O)(=O)[O-])c(OC)c2[O-])cc1S(=O)(=O)[O-]	ZINC000095933542	568936671	/nfs/dbraw/zinc/93/66/71/568936671.db2.gz	WFMIKTMPPQYEHW-UHFFFAOYSA-N	-4	0	434.400	0.839	40	0		ICABRL
Nc1nc2c(c(=O)[nH]1)[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)N2	ZINC000103578168	557316778	/nfs/dbraw/zinc/31/67/78/557316778.db2.gz	YVRHJHKPTURIID-VXGBXAGGSA-N	-2	0	443.416	0.068	40	0	in-vitro	ICABRL
O=S(=O)([O-])C(I)(I)S(=O)(=O)[O-]	ZINC000104340631	557325560	/nfs/dbraw/zinc/32/55/60/557325560.db2.gz	OKVBCLRKZDMVNZ-UHFFFAOYSA-N	-2	0	427.963	0.243	40	0		ICABRL
C[C@]1(O)CC2(CCN(C(=O)CCC(=O)[O-])CC2)OC[C@@H]1n1cc(Cl)c(=O)[nH]c1=O	ZINC000257242828	568684921	/nfs/dbraw/zinc/68/49/21/568684921.db2.gz	IEIVBAUDHDTWSJ-SJCJKPOMSA-N	-2	0	429.857	0.541	40	0		ICABRL
O=C([O-])COc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1I	ZINC000408587733	555938220	/nfs/dbraw/zinc/93/82/20/555938220.db2.gz	AEBYCRWFVMWBQC-RUDMXATFSA-N	-2	0	446.153	0.732	40	0		ICABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000408590194	555947405	/nfs/dbraw/zinc/94/74/05/555947405.db2.gz	GRVBUZKUDNMNIS-XNWCZRBMSA-N	-2	0	429.179	0.898	40	0		ICABRL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000408594086	555960185	/nfs/dbraw/zinc/96/01/85/555960185.db2.gz	SBPXASLHMOZUSX-YCRREMRBSA-N	-2	0	429.179	0.898	40	0		ICABRL
COc1cc(OC)cc(-c2nnc(SC(=Cc3c([O-])[nH]c(=O)[nH]c3=O)C(=O)[O-])o2)c1	ZINC000408631660	556003237	/nfs/dbraw/zinc/00/32/37/556003237.db2.gz	GCWWVWNCQGFWPU-IZZDOVSWSA-N	-2	0	434.386	0.797	40	0		ICABRL
COc1cc(OC)cc(-c2nc(SC(=Cc3c([O-])[nH]c(=O)[nH]c3=O)C(=O)[O-])n[nH]2)c1	ZINC000408632186	556005347	/nfs/dbraw/zinc/00/53/47/556005347.db2.gz	HVHDKGWMKBHING-IZZDOVSWSA-N	-2	0	433.402	0.532	40	0		ICABRL
Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC001560406147	1073292079	/nfs/dbraw/zinc/29/20/79/1073292079.db2.gz	CQQQAXPNGIKCEA-UHFFFAOYSA-N	-2	0	440.396	0.531	40	0		ICABRL