smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H]1C[C@H](C(=O)[O-])C(=O)O1	95618089	571797108	/nfs/dbraw/zinc/79/71/08/571797108.db2.gz	ODKYFEYTVOPOOV-NKWVEPMBSA-N	-1	0	186.207	1.049	1	0	endogenous,in-man	ADAFRM
C/C=C/CC[C@@H]1C[C@@H](C(=O)[O-])C(=O)O1	95618102	571797127	/nfs/dbraw/zinc/79/71/27/571797127.db2.gz	KHWZQNGOXILAEN-TZIBCRCASA-N	-1	0	198.218	1.359	1	0	endogenous,in-man	ADAFRM
C/C=C/CC[C@@H]1C[C@H](C(=O)[O-])C(=O)O1	95618100	571797130	/nfs/dbraw/zinc/79/71/30/571797130.db2.gz	KHWZQNGOXILAEN-YEMZYZDBSA-N	-1	0	198.218	1.359	1	0	endogenous,in-man	ADAFRM
C/C=C/CC[C@H]1C[C@@H](C(=O)[O-])C(=O)O1	95618103	571797141	/nfs/dbraw/zinc/79/71/41/571797141.db2.gz	KHWZQNGOXILAEN-HZIBQTDNSA-N	-1	0	198.218	1.359	1	0	endogenous,in-man	ADAFRM
C/C=C/CC[C@H]1C[C@H](C(=O)[O-])C(=O)O1	95618101	571797145	/nfs/dbraw/zinc/79/71/45/571797145.db2.gz	KHWZQNGOXILAEN-RIAPOHOLSA-N	-1	0	198.218	1.359	1	0	endogenous,in-man	ADAFRM
CC(C)C[C@@H]1C[C@@H](C(=O)[O-])C(=O)O1	95618090	571797168	/nfs/dbraw/zinc/79/71/68/571797168.db2.gz	ODKYFEYTVOPOOV-RQJHMYQMSA-N	-1	0	186.207	1.049	1	0	endogenous,in-man	ADAFRM
CC(C)C[C@H]1C[C@@H](C(=O)[O-])C(=O)O1	95618091	571797230	/nfs/dbraw/zinc/79/72/30/571797230.db2.gz	ODKYFEYTVOPOOV-BQBZGAKWSA-N	-1	0	186.207	1.049	1	0	endogenous,in-man	ADAFRM
CC(C)C[C@@H]1C[C@H](C(=O)[O-])C(=O)O1	95618088	571797256	/nfs/dbraw/zinc/79/72/56/571797256.db2.gz	ODKYFEYTVOPOOV-RNFRBKRXSA-N	-1	0	186.207	1.049	1	0	endogenous,in-man	ADAFRM
CN1C[C@@H](O)c2cc(O)c([O-])cc21	100770538	571812939	/nfs/dbraw/zinc/81/29/39/571812939.db2.gz	YNKQTALYBHMWCC-SECBINFHSA-N	-1	0	180.183	1.019	1	0	endogenous,in-man	ADAFRM
CN1C[C@H](O)c2cc(O)c([O-])cc21	100770539	571812967	/nfs/dbraw/zinc/81/29/67/571812967.db2.gz	YNKQTALYBHMWCC-VIFPVBQESA-N	-1	0	180.183	1.019	1	0	endogenous,in-man	ADAFRM
CCCCO[P@@](=O)([O-])C(=O)OC	3653692	571818763	/nfs/dbraw/zinc/81/87/63/571818763.db2.gz	LDJCFVZYDHCLPE-UHFFFAOYSA-N	-1	0	196.139	1.755	1	0		ADAFRM
CCO[P@@](=O)([O-])N(CC)CC	53683278	572521319	/nfs/dbraw/zinc/52/13/19/572521319.db2.gz	DUNFIZRDIMDMIH-UHFFFAOYSA-N	-1	0	181.172	1.465	1	0	in-vivo	ADAFRM
CC(=O)[C@H](N=O)C(=O)c1ccccc1	198905205	572821810	/nfs/dbraw/zinc/82/18/10/572821810.db2.gz	DTFZMQVIXBGYMQ-VIFPVBQESA-N	-1	0	191.186	1.593	1	0		ADAFRM
CC[C@H](C)C(NC(C)=O)C(=O)[O-]	69488603	574416437	/nfs/dbraw/zinc/41/64/37/574416437.db2.gz	MSSXZPZGNWDYSW-YFKPBYRVSA-N	-1	0	173.212	1.454	1	0	endogenous,in-vitro	ADAFRM
CC[C@@H](C)C(NC(C)=O)C(=O)[O-]	69488602	574416452	/nfs/dbraw/zinc/41/64/52/574416452.db2.gz	MSSXZPZGNWDYSW-RXMQYKEDSA-N	-1	0	173.212	1.454	1	0	endogenous,in-vitro	ADAFRM
CC(=O)NC(CC(C)C)C(=O)[O-]	69488606	574416456	/nfs/dbraw/zinc/41/64/56/574416456.db2.gz	ZXORTOQXVCTESE-UHFFFAOYSA-N	-1	0	173.212	1.454	1	0	endogenous,in-vitro	ADAFRM
CC(=O)NC(C(=O)[O-])C(C)C	69488628	574416457	/nfs/dbraw/zinc/41/64/57/574416457.db2.gz	NWOWOGFVKMLOOS-UHFFFAOYSA-N	-1	0	159.185	1.064	1	0	endogenous,in-vitro	ADAFRM
CSCCC(NC(C)=O)C(=O)[O-]	69488611	574416458	/nfs/dbraw/zinc/41/64/58/574416458.db2.gz	CIFBYMGLXGJNCV-UHFFFAOYSA-N	-1	0	191.252	1.161	1	0	endogenous,in-vitro	ADAFRM
CC(C)CC(NC=O)C(=O)[O-]	69488758	574416482	/nfs/dbraw/zinc/41/64/82/574416482.db2.gz	CXJNVEJWBCPGMM-UHFFFAOYSA-N	-1	0	159.185	1.064	1	0	endogenous,in-vitro	ADAFRM
CC[C@H](C)C(NC=O)C(=O)[O-]	69488755	574416483	/nfs/dbraw/zinc/41/64/83/574416483.db2.gz	XZDISROGMHFIFW-YFKPBYRVSA-N	-1	0	159.185	1.064	1	0	endogenous,in-vitro	ADAFRM
CC[C@@H](C)C(NC=O)C(=O)[O-]	69488754	574416501	/nfs/dbraw/zinc/41/65/01/574416501.db2.gz	XZDISROGMHFIFW-RXMQYKEDSA-N	-1	0	159.185	1.064	1	0	endogenous,in-vitro	ADAFRM
O=CNC(Cc1ccccc1)C(=O)[O-]	69488764	574416523	/nfs/dbraw/zinc/41/65/23/574416523.db2.gz	OPFNWUXFUDPSCP-UHFFFAOYSA-N	-1	0	193.202	1.260	1	0	endogenous,in-vitro	ADAFRM
C/C=C\C=C\C=C\C(=O)[O-]	4683085	166068228	/nfs/dbraw/zinc/06/82/28/166068228.db2.gz	IAAPVNQZSBLWKH-ZQCKCTFASA-N	-1	0	138.166	1.760	1	0		ADAFRM
CC(C)=C1[C@H]2C[C@H]2[C@@H]2[C@@H](C(=O)[O-])[C@H]12	58339	166413841	/nfs/dbraw/zinc/41/38/41/166413841.db2.gz	IDPHIODYRLZABH-JXNGDSLSSA-N	-1	0	178.231	1.919	1	0		ADAFRM
CCC(=O)C(C)=C([O-])c1ccccn1	43016903	166773779	/nfs/dbraw/zinc/77/37/79/166773779.db2.gz	GNPZAHFIMRPUJT-QMMMGPOBSA-N	-1	0	191.230	1.880	1	0		ADAFRM
CCC(=O)C(C)=C([O-])c1ccccn1	43016900	166774475	/nfs/dbraw/zinc/77/44/75/166774475.db2.gz	GNPZAHFIMRPUJT-MRVPVSSYSA-N	-1	0	191.230	1.880	1	0		ADAFRM
CCC1=CC=C[C@H](C(=O)[O-])C1	26266505	166810926	/nfs/dbraw/zinc/81/09/26/166810926.db2.gz	NNEOAWTZIZSPIE-QMMMGPOBSA-N	-1	0	152.193	1.984	1	0		ADAFRM
CCC1=CC[C@H](C(=O)[O-])C=C1	26247788	166811497	/nfs/dbraw/zinc/81/14/97/166811497.db2.gz	VMFFLLZZMWJPKN-MRVPVSSYSA-N	-1	0	152.193	1.984	1	0		ADAFRM
CCOC(=O)[P@@](=O)([O-])OCC	3584077	167367435	/nfs/dbraw/zinc/36/74/35/167367435.db2.gz	GBHHYGCUMKFRMT-UHFFFAOYSA-N	-1	0	182.112	1.365	1	0		ADAFRM
CN(C)c1ccc([P@](C)(=O)[O-])cc1	28391686	167856398	/nfs/dbraw/zinc/85/63/98/167856398.db2.gz	ZSJYYYOJAUDEQZ-UHFFFAOYSA-N	-1	0	199.190	1.278	1	0		ADAFRM
CO[P@](=O)([O-])C(=O)c1ccco1	103192361	168221357	/nfs/dbraw/zinc/22/13/57/168221357.db2.gz	CZIVIFHVYMTFOL-UHFFFAOYSA-N	-1	0	190.091	1.252	1	0		ADAFRM
CO[C@]12C=C(C)[C@H](CC1)C[C@@H]2C(=O)[O-]	5757780	168221536	/nfs/dbraw/zinc/22/15/36/168221536.db2.gz	NVYJFKDXIWMTOS-KKZNHRDASA-N	-1	0	196.246	1.832	1	0		ADAFRM
CO[P@](=O)([O-])[C@@H](O)c1ccco1	103190576	168222469	/nfs/dbraw/zinc/22/24/69/168222469.db2.gz	JZALGAFLRXXIGT-ZCFIWIBFSA-N	-1	0	192.107	1.102	1	0		ADAFRM
CO[P@](=O)([O-])[C@H](O)c1ccco1	103190572	168222475	/nfs/dbraw/zinc/22/24/75/168222475.db2.gz	JZALGAFLRXXIGT-LURJTMIESA-N	-1	0	192.107	1.102	1	0		ADAFRM
CSC1=CC[C@H](C(=O)[O-])C=C1	26252573	168296271	/nfs/dbraw/zinc/29/62/71/168296271.db2.gz	APVNUPSBORYMRE-ZCFIWIBFSA-N	-1	0	170.233	1.894	1	0		ADAFRM
CSC1=CC[C@@H](C(=O)[O-])C=C1	26252566	168297310	/nfs/dbraw/zinc/29/73/10/168297310.db2.gz	APVNUPSBORYMRE-LURJTMIESA-N	-1	0	170.233	1.894	1	0		ADAFRM
Cc1cc([O-])oc2nncc1-2	100935841	168776581	/nfs/dbraw/zinc/77/65/81/168776581.db2.gz	ZXZADLHQIFACMU-UHFFFAOYSA-N	-1	0	150.137	1.188	1	0		ADAFRM
Cc1oc2c([O-])cc(O)cc2c1C=O	95588126	169009685	/nfs/dbraw/zinc/00/96/85/169009685.db2.gz	HOCYKFPTKPRXCI-UHFFFAOYSA-N	-1	0	192.170	1.965	1	0		ADAFRM
Cn1cc([O-])c(-c2ccncc2)n1	71340644	169041933	/nfs/dbraw/zinc/04/19/33/169041933.db2.gz	ODYJPJVQXWRZBC-UHFFFAOYSA-N	-1	0	175.191	1.188	1	0		ADAFRM
O=C([O-])C1=CCCC=C1	5133542	169335546	/nfs/dbraw/zinc/33/55/46/169335546.db2.gz	QXHJRNVPNQKMLR-UHFFFAOYSA-N	-1	0	124.139	1.347	1	0	in-vitro	ADAFRM
O=C([O-])C1=C[C@@H]2CC[C@H]1C2	1721568	169335566	/nfs/dbraw/zinc/33/55/66/169335566.db2.gz	OMCJAQLEGLBYJY-RITPCOANSA-N	-1	0	138.166	1.427	1	0		ADAFRM
O=C([O-])Cn1cc2c(n1)CCCCC2	4103934	169344682	/nfs/dbraw/zinc/34/46/82/169344682.db2.gz	JAQGEGJZBQCNKL-UHFFFAOYSA-N	-1	0	194.234	1.237	3	0		ADAFRM
O=C1C=C[C@@H](C(=O)[O-])CC1	26247098	169345569	/nfs/dbraw/zinc/34/55/69/169345569.db2.gz	PZCPKEXIPASEAY-RXMQYKEDSA-N	-1	0	140.138	1.089	1	0		ADAFRM
O=C([O-])[C@@H]1C=CC(F)=CC1	26190083	169345684	/nfs/dbraw/zinc/34/56/84/169345684.db2.gz	IMJIEBCGAGDWPS-RXMQYKEDSA-N	-1	0	142.129	1.501	1	0		ADAFRM
O=C([O-])[C@@H]1C=CC(Cl)=CC1	26255383	169345736	/nfs/dbraw/zinc/34/57/36/169345736.db2.gz	JAWQNNZRDJNEDL-RXMQYKEDSA-N	-1	0	158.584	1.770	1	0		ADAFRM
O=C([O-])[C@@H]1C=CC(=S)CC1	101239766	169346097	/nfs/dbraw/zinc/34/60/97/169346097.db2.gz	MCNLMTOSWJUYRG-RXMQYKEDSA-N	-1	0	156.206	1.461	1	0		ADAFRM
O=C1C=C[C@H](C(=O)[O-])CC1	26247093	169351483	/nfs/dbraw/zinc/35/14/83/169351483.db2.gz	PZCPKEXIPASEAY-YFKPBYRVSA-N	-1	0	140.138	1.089	1	0		ADAFRM
O=C([O-])[C@H]1C=CC(F)=CC1	26190079	169351722	/nfs/dbraw/zinc/35/17/22/169351722.db2.gz	IMJIEBCGAGDWPS-YFKPBYRVSA-N	-1	0	142.129	1.501	1	0		ADAFRM
O=C([O-])[C@H]1C=CC(=S)CC1	101239763	169352109	/nfs/dbraw/zinc/35/21/09/169352109.db2.gz	MCNLMTOSWJUYRG-YFKPBYRVSA-N	-1	0	156.206	1.461	1	0		ADAFRM
O=C([O-])[C@H]1C=CC(Cl)=CC1	26255377	169352245	/nfs/dbraw/zinc/35/22/45/169352245.db2.gz	JAWQNNZRDJNEDL-YFKPBYRVSA-N	-1	0	158.584	1.770	1	0		ADAFRM
O=C([O-])c1ccc([18F])cc1	102825858	169358463	/nfs/dbraw/zinc/35/84/63/169358463.db2.gz	BBYDXOIZLAWGSL-COJKEBBMSA-N	-1	0	139.116	1.524	1	0		ADAFRM
S=C([S-])NCc1ccncc1	38219451	169462215	/nfs/dbraw/zinc/46/22/15/169462215.db2.gz	RVCVCIOONPYRBJ-UHFFFAOYSA-N	-1	0	184.289	1.386	1	0		ADAFRM
COC1=CC[C@@H](C(=O)[O-])C=C1	26247074	171044726	/nfs/dbraw/zinc/04/47/26/171044726.db2.gz	HBLDEUIMRBEUHY-LURJTMIESA-N	-1	0	154.165	1.177	1	0		ADAFRM
COC1=CC[C@H](C(=O)[O-])C=C1	26247081	171045351	/nfs/dbraw/zinc/04/53/51/171045351.db2.gz	HBLDEUIMRBEUHY-ZCFIWIBFSA-N	-1	0	154.165	1.177	1	0		ADAFRM
O=c1oc2ccccc2c([O-])c1O	29229114	171047984	/nfs/dbraw/zinc/04/79/84/171047984.db2.gz	SCNUFWNKVSUNIP-UHFFFAOYSA-N	-1	0	178.143	1.204	1	0		ADAFRM
C/C=C(\C(=O)[O-])c1ccc(O)cc1	95912202	290733145	/nfs/dbraw/zinc/73/31/45/290733145.db2.gz	MWYCYCCSCOPEPF-MBXJOHMKSA-N	-1	0	178.187	1.880	1	0	biogenic,in-vitro	ADAFRM
C[C@@H]1C(C(=O)[O-])=C[C@H](O)CC1(C)C	95910232	290738459	/nfs/dbraw/zinc/73/84/59/290738459.db2.gz	KPVFSIYUPVBNMT-RQJHMYQMSA-N	-1	0	184.235	1.424	1	0	biogenic,in-vitro	ADAFRM
CC1(NC(=O)[O-])CCCCC1	82227638	602668299	/nfs/dbraw/zinc/66/82/99/602668299.db2.gz	SZIUEGFGVMDZLJ-UHFFFAOYSA-N	-1	0	157.213	1.977	1	0	in-vitro	ADAFRM
[NH]c1ccccc1	100078469	573769821	/nfs/dbraw/zinc/76/98/21/573769821.db2.gz	HSMPSHPWCOOUJH-UHFFFAOYSA-N	-1	0	92.121	1.601	1	0	in-vitro	ADAFRM