smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)OCCC(=O)N1CCN(C(=O)CCOS(C)(=O)=O)CC1	ZINC000001679422	206388422	/nfs/dbraw/zinc/38/84/22/206388422.db2.gz	NUKCGLDCWQXYOQ-UHFFFAOYSA-N	0	0	386.448	-1.610	40	30	in-man	GAEBRN
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[N+](=O)[O-])cc1	ZINC000001757527	530072362	/nfs/dbraw/zinc/07/23/62/530072362.db2.gz	GQGNZQNLZPJQEL-YVECIDJPSA-N	0	0	381.359	-1.648	40	30		GAEBRN
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)cc1	ZINC000001783006	212145181	/nfs/dbraw/zinc/14/51/81/212145181.db2.gz	PELFVTNUPTXPNF-ATGSNQNLSA-N	0	0	398.393	-1.130	40	30		GAEBRN
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)cc1	ZINC000002034076	206292022	/nfs/dbraw/zinc/29/20/22/206292022.db2.gz	PELFVTNUPTXPNF-MXAVVETBSA-N	0	0	398.393	-1.130	40	30		GAEBRN
Cc1cn([C@H]2C[C@@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	ZINC000003158351	570954612	/nfs/dbraw/zinc/95/46/12/570954612.db2.gz	JPBRYDQRCOMYRY-KXUCPTDWSA-N	0	0	398.415	-1.546	40	30		GAEBRN
CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])[C@@H](C)O	ZINC000003928259	530072276	/nfs/dbraw/zinc/07/22/76/530072276.db2.gz	PWFIBKCXTPLSHX-IFFSRLJSSA-N	0	0	378.451	-2.549	40	30		GAEBRN
CCN1c2ccccc2/C(=N\O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)C1=O	ZINC000004393735	521731051	/nfs/dbraw/zinc/73/10/51/521731051.db2.gz	MKDWSUUPJKORDH-PLUYXYPQSA-N	0	0	393.396	-1.283	40	30		GAEBRN
CCN1c2ccccc2/C(=N\O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2NC(C)=O)C1=O	ZINC000004393736	521730866	/nfs/dbraw/zinc/73/08/66/521730866.db2.gz	MKDWSUUPJKORDH-UYGXLZJASA-N	0	0	393.396	-1.283	40	30		GAEBRN
CCN1c2ccccc2/C(=N\O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)C1=O	ZINC000004393737	521731005	/nfs/dbraw/zinc/73/10/05/521731005.db2.gz	MKDWSUUPJKORDH-POPONIGBSA-N	0	0	393.396	-1.283	40	30		GAEBRN
CCN1c2ccccc2/C(=N\O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)C1=O	ZINC000004393738	521730981	/nfs/dbraw/zinc/73/09/81/521730981.db2.gz	MKDWSUUPJKORDH-YEJMZBNSSA-N	0	0	393.396	-1.283	40	30		GAEBRN
CC(=O)N[C@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(C)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004393739	570627548	/nfs/dbraw/zinc/62/75/48/570627548.db2.gz	XWCLRUMCRQWTIO-PLUYXYPQSA-N	0	0	393.396	-1.364	40	30		GAEBRN
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(C)C1=O	ZINC000004393740	570627472	/nfs/dbraw/zinc/62/74/72/570627472.db2.gz	XWCLRUMCRQWTIO-UYGXLZJASA-N	0	0	393.396	-1.364	40	30		GAEBRN
CC(=O)N[C@@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(C)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004393741	570626481	/nfs/dbraw/zinc/62/64/81/570626481.db2.gz	XWCLRUMCRQWTIO-POPONIGBSA-N	0	0	393.396	-1.364	40	30		GAEBRN
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(C)C1=O	ZINC000004393743	570626390	/nfs/dbraw/zinc/62/63/90/570626390.db2.gz	XWCLRUMCRQWTIO-YEJMZBNSSA-N	0	0	393.396	-1.364	40	30		GAEBRN
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000004530890	530082071	/nfs/dbraw/zinc/08/20/71/530082071.db2.gz	VRVOBJIFEIPKTI-PFFFPCNUSA-N	0	0	375.399	-1.146	40	30		GAEBRN
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000004530891	530082080	/nfs/dbraw/zinc/08/20/80/530082080.db2.gz	VRVOBJIFEIPKTI-IHWVXMPCSA-N	0	0	375.399	-1.146	40	30		GAEBRN
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000004530892	530082074	/nfs/dbraw/zinc/08/20/74/530082074.db2.gz	VRVOBJIFEIPKTI-AIUMHDJVSA-N	0	0	375.399	-1.146	40	30		GAEBRN
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000004530893	530081984	/nfs/dbraw/zinc/08/19/84/530081984.db2.gz	VRVOBJIFEIPKTI-DKBOKBLXSA-N	0	0	375.399	-1.146	40	30		GAEBRN
C[C@@H]1O[C@@H]1C(=O)[C@]1(O)[C@H](C)[C@H](O)[C@]23O[C@@]2([C@@H]1O)[C@@H](O)c1c(O)cccc1C3=O	ZINC000004758228	209170554	/nfs/dbraw/zinc/17/05/54/209170554.db2.gz	ZGZVMKCZHDIFQA-COZYDYMJSA-N	0	0	392.360	-1.411	40	30	in-vitro	GAEBRN
C[C@@H]1O[C@@H]1C(=O)[C@@]1(O)[C@@H](O)[C@@]23O[C@@]2(C(=O)c2cccc(O)c2[C@@H]3O)[C@@H](O)[C@@H]1C	ZINC000004758229	212102701	/nfs/dbraw/zinc/10/27/01/212102701.db2.gz	ZGZVMKCZHDIFQA-IHFVPNQDSA-N	0	0	392.360	-1.411	40	30	in-vitro	GAEBRN
C[C@@H]1O[C@@H]1C(=O)[C@]1(O)[C@H](C)[C@@H](O)[C@]23O[C@@]2([C@@H]1O)[C@@H](O)c1c(O)cccc1C3=O	ZINC000004758230	209171451	/nfs/dbraw/zinc/17/14/51/209171451.db2.gz	ZGZVMKCZHDIFQA-LIPXBDSASA-N	0	0	392.360	-1.411	40	30	in-vitro	GAEBRN
C[C@@H]1O[C@@H]1C(=O)[C@@]1(O)[C@@H](O)[C@@]23O[C@@]2(C(=O)c2cccc(O)c2[C@@H]3O)[C@H](O)[C@@H]1C	ZINC000004758231	212102690	/nfs/dbraw/zinc/10/26/90/212102690.db2.gz	ZGZVMKCZHDIFQA-GQMMAMQPSA-N	0	0	392.360	-1.411	40	30	in-vitro	GAEBRN
CS(=O)(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c1nc(N)[nH]c2=S	ZINC000004972625	530072359	/nfs/dbraw/zinc/07/23/59/530072359.db2.gz	QRVIFGVNXFGIDA-WDHZHIADSA-N	0	0	377.404	-1.334	40	30		GAEBRN
CS(=O)(=O)O[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c1nc(N)[nH]c2=S	ZINC000004972626	530072509	/nfs/dbraw/zinc/07/25/09/530072509.db2.gz	QRVIFGVNXFGIDA-HUEBKHCJSA-N	0	0	377.404	-1.334	40	30		GAEBRN
CS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c1nc(N)[nH]c2=S	ZINC000004972627	204098799	/nfs/dbraw/zinc/09/87/99/204098799.db2.gz	QRVIFGVNXFGIDA-CMEPRQAFSA-N	0	0	377.404	-1.334	40	30		GAEBRN
CS(=O)(=O)O[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c1nc(N)[nH]c2=S	ZINC000004972628	220802644	/nfs/dbraw/zinc/80/26/44/220802644.db2.gz	QRVIFGVNXFGIDA-DEGSGYPDSA-N	0	0	377.404	-1.334	40	30		GAEBRN
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO[N+](=O)[O-])cc1	ZINC000005339329	525622961	/nfs/dbraw/zinc/62/29/61/525622961.db2.gz	GQGNZQNLZPJQEL-XQHKEYJVSA-N	0	0	381.359	-1.648	40	30		GAEBRN
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[N+](=O)[O-])cc1	ZINC000005339331	525620722	/nfs/dbraw/zinc/62/07/22/525620722.db2.gz	GQGNZQNLZPJQEL-LPWJVIDDSA-N	0	0	381.359	-1.648	40	30		GAEBRN
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[N+](=O)[O-])cc1	ZINC000005339334	525621449	/nfs/dbraw/zinc/62/14/49/525621449.db2.gz	GQGNZQNLZPJQEL-FDYHWXHSSA-N	0	0	381.359	-1.648	40	30		GAEBRN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2n2ccc(=O)[nH]c2=O)cc1	ZINC000006142300	209232909	/nfs/dbraw/zinc/23/29/09/209232909.db2.gz	PELFVTNUPTXPNF-MHEUCROKSA-N	0	0	398.393	-1.130	40	30		GAEBRN
C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	ZINC000006379175	560205634	/nfs/dbraw/zinc/20/56/34/560205634.db2.gz	CSKKDSFETGLMSB-IHWFKXIESA-N	0	0	388.369	-1.777	40	30	biogenic,in-vitro	GAEBRN
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	ZINC000006379177	205775742	/nfs/dbraw/zinc/77/57/42/205775742.db2.gz	CSKKDSFETGLMSB-YEASIVRPSA-N	0	0	388.369	-1.777	40	30	biogenic,in-vitro	GAEBRN
C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	ZINC000006379180	560205617	/nfs/dbraw/zinc/20/56/17/560205617.db2.gz	CSKKDSFETGLMSB-QNXVOQSCSA-N	0	0	388.369	-1.777	40	30	biogenic,in-vitro	GAEBRN
C=C[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	ZINC000006379183	208676837	/nfs/dbraw/zinc/67/68/37/208676837.db2.gz	CSKKDSFETGLMSB-DDOYBKBBSA-N	0	0	388.369	-1.777	40	30	biogenic,in-vitro	GAEBRN
COc1ccc(C=C2NC(N=NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=NC2=O)cc1	ZINC000008665852	230867185	/nfs/dbraw/zinc/86/71/85/230867185.db2.gz	SOIJVVDWZTZYGW-TYTQFEDRSA-N	0	0	394.384	-2.467	40	30		GAEBRN
COc1ccc(C=C2N=C(N=NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)NC2=O)cc1	ZINC000008665853	570537117	/nfs/dbraw/zinc/53/71/17/570537117.db2.gz	SOIJVVDWZTZYGW-DAGUUKAYSA-N	0	0	394.384	-2.467	40	30		GAEBRN
COc1ccc(C=C2N=C(N=NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)NC2=O)cc1	ZINC000008665854	570536797	/nfs/dbraw/zinc/53/67/97/570536797.db2.gz	SOIJVVDWZTZYGW-KJVNUQCZSA-N	0	0	394.384	-2.467	40	30		GAEBRN
COc1ccc(C=C2N=C(N=NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)NC2=O)cc1	ZINC000008665855	570537081	/nfs/dbraw/zinc/53/70/81/570537081.db2.gz	SOIJVVDWZTZYGW-OLOCOIOWSA-N	0	0	394.384	-2.467	40	30		GAEBRN
Nc1ncnc2c1nc(NN=Cc1ccncc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740483	230867640	/nfs/dbraw/zinc/86/76/40/230867640.db2.gz	BGGOEVFRBBEHQW-CYLRPVONSA-N	0	0	386.372	-1.139	40	30		GAEBRN
Nc1ncnc2c1nc(NN=Cc1ccncc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740484	570456179	/nfs/dbraw/zinc/45/61/79/570456179.db2.gz	BGGOEVFRBBEHQW-JJFUXDJFSA-N	0	0	386.372	-1.139	40	30		GAEBRN
Nc1ncnc2c1nc(NN=Cc1ccncc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740485	570456055	/nfs/dbraw/zinc/45/60/55/570456055.db2.gz	BGGOEVFRBBEHQW-PILNKDGWSA-N	0	0	386.372	-1.139	40	30		GAEBRN
Nc1ncnc2c1nc(NN=Cc1ccncc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740486	570455993	/nfs/dbraw/zinc/45/59/93/570455993.db2.gz	BGGOEVFRBBEHQW-GXZWPDTESA-N	0	0	386.372	-1.139	40	30		GAEBRN
Nc1ncnc2c1nc(NN=Cc1cccnc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740536	570456291	/nfs/dbraw/zinc/45/62/91/570456291.db2.gz	YAVGDTPEUHQIRH-CYLRPVONSA-N	0	0	386.372	-1.139	40	30		GAEBRN
Nc1ncnc2c1nc(NN=Cc1cccnc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740537	570456339	/nfs/dbraw/zinc/45/63/39/570456339.db2.gz	YAVGDTPEUHQIRH-JJFUXDJFSA-N	0	0	386.372	-1.139	40	30		GAEBRN
Nc1ncnc2c1nc(NN=Cc1cccnc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740538	570455877	/nfs/dbraw/zinc/45/58/77/570455877.db2.gz	YAVGDTPEUHQIRH-PILNKDGWSA-N	0	0	386.372	-1.139	40	30		GAEBRN
Nc1ncnc2c1nc(NN=Cc1cccnc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740539	570456304	/nfs/dbraw/zinc/45/63/04/570456304.db2.gz	YAVGDTPEUHQIRH-GXZWPDTESA-N	0	0	386.372	-1.139	40	30		GAEBRN
C#CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H]1O	ZINC000012603685	518277154	/nfs/dbraw/zinc/27/71/54/518277154.db2.gz	XFKQMJPVMOXFAE-HDEZJCGLSA-N	0	0	382.438	-1.098	40	30	biogenic,in-vitro	GAEBRN
CCOC(=O)[C@H](C(=O)c1ccccc1)N(NC(N)=N[N+](=O)[O-])C(N)=N[N+](=O)[O-]	ZINC000015134744	570882528	/nfs/dbraw/zinc/88/25/28/570882528.db2.gz	BBUKKANCLNNBTF-VIFPVBQESA-N	0	0	396.320	-1.380	40	30		GAEBRN
CCOC(=O)[C@@H](C(=O)c1ccccc1)N(NC(N)=N[N+](=O)[O-])C(N)=N[N+](=O)[O-]	ZINC000015134746	570882454	/nfs/dbraw/zinc/88/24/54/570882454.db2.gz	BBUKKANCLNNBTF-SECBINFHSA-N	0	0	396.320	-1.380	40	30		GAEBRN
NNC(=S)NNC(C(=O)Nc1cccc(O)c1)=C1C(=O)NC(=S)NC1=O	ZINC000016958163	527269440	/nfs/dbraw/zinc/26/94/40/527269440.db2.gz	KMTCPUMSBRMKTM-UFWORHAWSA-N	0	0	395.426	-1.828	40	30		GAEBRN
NC(=[NH2+])NCC[C@@H](NC(=O)OCCCCCn1ccc(=O)[nH]c1=O)C(=O)[O-]	ZINC000032068921	527123927	/nfs/dbraw/zinc/12/39/27/527123927.db2.gz	LGYYAQNLSUMOQN-SNVBAGLBSA-N	0	0	384.393	-1.450	40	30		GAEBRN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@H](CO)[C@@H]2O)cc1	ZINC000034187218	525626489	/nfs/dbraw/zinc/62/64/89/525626489.db2.gz	PELFVTNUPTXPNF-UQOMUDLDSA-N	0	0	398.393	-1.130	40	30		GAEBRN
[NH3+]CCCC[C@H](NC(=O)[C@@H](CS)NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000039805196	1076458972	/nfs/dbraw/zinc/45/89/72/1076458972.db2.gz	ISXJHXGYMJKXOI-KXUCPTDWSA-N	0	0	378.451	-1.709	40	30		GAEBRN
[NH3+]CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000039805205	1076458935	/nfs/dbraw/zinc/45/89/35/1076458935.db2.gz	ISXJHXGYMJKXOI-UTLUCORTSA-N	0	0	378.451	-1.709	40	30		GAEBRN
[NH3+]CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000039830285	1076458955	/nfs/dbraw/zinc/45/89/55/1076458955.db2.gz	ISXJHXGYMJKXOI-GUBZILKMSA-N	0	0	378.451	-1.709	40	30		GAEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(CO)CO)CN2)cc1OC	ZINC000040386991	525050320	/nfs/dbraw/zinc/05/03/20/525050320.db2.gz	AODGZRVYVFCTIK-UHFFFAOYSA-N	0	0	388.446	-1.098	40	30		GAEBRN
CC(CO)(CO)N1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387438	520148180	/nfs/dbraw/zinc/14/81/80/520148180.db2.gz	ZQWCBQISGAVALH-UHFFFAOYSA-N	0	0	386.459	-1.111	40	30		GAEBRN
Cc1cn([C@@H]2C[C@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	ZINC000043693088	530074748	/nfs/dbraw/zinc/07/47/48/530074748.db2.gz	JPBRYDQRCOMYRY-GUBZILKMSA-N	0	0	398.415	-1.546	40	30		GAEBRN
Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	ZINC000043693090	530102957	/nfs/dbraw/zinc/10/29/57/530102957.db2.gz	JPBRYDQRCOMYRY-LPEHRKFASA-N	0	0	398.415	-1.546	40	30		GAEBRN
CC1CC(=O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@@]13C	ZINC000049785214	560083512	/nfs/dbraw/zinc/08/35/12/560083512.db2.gz	NWNMAVFXIRDAPM-RELKVJPISA-N	0	0	396.436	-1.086	40	30	biogenic,in-vitro	GAEBRN
CC1CC(=O)C(=O)[C@]2(C)[C@@H]3[C@@H](O)[C@H](O)[C@H](C)[C@]4(O)[C@@H](O)C(=O)O[C@H](C[C@@H]12)[C@]34C	ZINC000067912688	520852868	/nfs/dbraw/zinc/85/28/68/520852868.db2.gz	NWNMAVFXIRDAPM-WDCJLDQYSA-N	0	0	396.436	-1.086	40	30	biogenic,in-vitro	GAEBRN
CC1CC(=O)C(=O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2[C@@]13C	ZINC000067912690	520851546	/nfs/dbraw/zinc/85/15/46/520851546.db2.gz	NWNMAVFXIRDAPM-YLTBIINWSA-N	0	0	396.436	-1.086	40	30	biogenic,in-vitro	GAEBRN
CC1CC(=O)C(=O)[C@@]2(C)[C@@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@@]13C	ZINC000067912692	520852369	/nfs/dbraw/zinc/85/23/69/520852369.db2.gz	NWNMAVFXIRDAPM-NRWGFOQVSA-N	0	0	396.436	-1.086	40	30	biogenic,in-vitro	GAEBRN
Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	ZINC000079125017	205054431	/nfs/dbraw/zinc/05/44/31/205054431.db2.gz	JPBRYDQRCOMYRY-IVZWLZJFSA-N	0	0	398.415	-1.546	40	30		GAEBRN
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CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	ZINC000104148584	530077662	/nfs/dbraw/zinc/07/76/62/530077662.db2.gz	RNDIQRDPULGKSW-HXFLIBJXSA-N	0	0	398.433	-1.977	40	30		GAEBRN
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CS(=O)(=O)OC(OS(C)(=O)=O)(OS(C)(=O)=O)OS(C)(=O)=O	ZINC000104181945	530077686	/nfs/dbraw/zinc/07/76/86/530077686.db2.gz	GJSXGBDUXRTHIY-UHFFFAOYSA-N	0	0	392.407	-2.498	40	30		GAEBRN
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Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)cc1	ZINC000170591422	570788274	/nfs/dbraw/zinc/78/82/74/570788274.db2.gz	PELFVTNUPTXPNF-REBRKWNGSA-N	0	0	398.393	-1.130	40	30		GAEBRN
Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)cc1	ZINC000170591423	570788285	/nfs/dbraw/zinc/78/82/85/570788285.db2.gz	PELFVTNUPTXPNF-PMOUVXMZSA-N	0	0	398.393	-1.130	40	30		GAEBRN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@@H](CO)[C@@H]2O)cc1	ZINC000170591424	570788273	/nfs/dbraw/zinc/78/82/73/570788273.db2.gz	PELFVTNUPTXPNF-CYUUQNCZSA-N	0	0	398.393	-1.130	40	30		GAEBRN
C[C@@H]1O[C@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@H]([NH3+])C[C@@H]1/N=C(\N)C(=O)[O-]	ZINC000210450713	570899267	/nfs/dbraw/zinc/89/92/67/570899267.db2.gz	PVTHJAPFENJVNC-YUYJBMQVSA-N	0	0	379.366	-4.538	40	30		GAEBRN
Cc1cn([C@@H]2C[C@@H](OS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	ZINC000229779111	525913139	/nfs/dbraw/zinc/91/31/39/525913139.db2.gz	JPBRYDQRCOMYRY-BBBLOLIVSA-N	0	0	398.415	-1.546	40	30		GAEBRN
Cc1cn([C@@H]2C[C@H](OS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	ZINC000229779121	530144719	/nfs/dbraw/zinc/14/47/19/530144719.db2.gz	JPBRYDQRCOMYRY-AEJSXWLSSA-N	0	0	398.415	-1.546	40	30		GAEBRN
C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC=O	ZINC000253532128	560038127	/nfs/dbraw/zinc/03/81/27/560038127.db2.gz	CSKKDSFETGLMSB-FKALSJCCSA-N	0	0	388.369	-1.777	40	30	biogenic,in-vitro	GAEBRN
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	ZINC000253532129	519295105	/nfs/dbraw/zinc/29/51/05/519295105.db2.gz	CSKKDSFETGLMSB-OQCRBYMASA-N	0	0	388.369	-1.777	40	30	biogenic,in-vitro	GAEBRN
C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1CC=O	ZINC000253532130	519302188	/nfs/dbraw/zinc/30/21/88/519302188.db2.gz	CSKKDSFETGLMSB-ZCYGGNQWSA-N	0	0	388.369	-1.777	40	30	biogenic,in-vitro	GAEBRN
Cn1c2[nH]c(NN=C(C(N)=S)C(=O)N3CCOCC3)nc2c(=O)n(C)c1=O	ZINC000254819114	570310019	/nfs/dbraw/zinc/31/00/19/570310019.db2.gz	MWANNTQEKDAMRM-UHFFFAOYSA-N	0	0	394.417	-2.127	40	30		GAEBRN
C[C@@H]1O[C@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@H]([NH3+])C[C@H]1/N=C(/N)C(=O)[O-]	ZINC000255995623	1073787472	/nfs/dbraw/zinc/78/74/72/1073787472.db2.gz	PVTHJAPFENJVNC-XCTLFEBXSA-N	0	0	379.366	-4.538	40	30		GAEBRN
COc1cc([C@H]2O[C@H]2CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257607766	212029282	/nfs/dbraw/zinc/02/92/82/212029282.db2.gz	WNRIBPSKHRJWFY-HDGVANAFSA-N	0	0	388.369	-1.685	40	30	biogenic,in-vitro	GAEBRN
COc1cc([C@H]2O[C@@H]2CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257607767	212029128	/nfs/dbraw/zinc/02/91/28/212029128.db2.gz	WNRIBPSKHRJWFY-IHULIHCHSA-N	0	0	388.369	-1.685	40	30	biogenic,in-vitro	GAEBRN
COc1cc([C@@H]2O[C@H]2CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257607768	209080146	/nfs/dbraw/zinc/08/01/46/209080146.db2.gz	WNRIBPSKHRJWFY-PDNFSXIVSA-N	0	0	388.369	-1.685	40	30	biogenic,in-vitro	GAEBRN
COc1cc([C@@H]2O[C@@H]2CO)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257607769	209080923	/nfs/dbraw/zinc/08/09/23/209080923.db2.gz	WNRIBPSKHRJWFY-SIOJJCKYSA-N	0	0	388.369	-1.685	40	30	biogenic,in-vitro	GAEBRN
C#CCOCCOCCOCCOCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257808860	212139320	/nfs/dbraw/zinc/13/93/20/212139320.db2.gz	QZJHREOKMZFHTH-KSWRQPAISA-N	0	0	394.417	-2.498	40	30	in-vitro	GAEBRN
C#CCOCCOCCOCCOCCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257808861	206287849	/nfs/dbraw/zinc/28/78/49/206287849.db2.gz	QZJHREOKMZFHTH-ZOFXXKQRSA-N	0	0	394.417	-2.498	40	30	in-vitro	GAEBRN