smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2ccc(=O)oc2c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1[O-]	ZINC000001784491	482704454	/nfs/dbraw/zinc/70/44/54/482704454.db2.gz	CRSFLLTWRCYNNX-WNQTUKNSSA-N	-1	1	370.310	-1.314	50	0	biogenic,in-vitro	FAAAMM
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[O-]	ZINC000004027246	482532540	/nfs/dbraw/zinc/53/25/40/482532540.db2.gz	CRSFLLTWRCYNNX-QBNNUVSCSA-N	-1	1	370.310	-1.314	50	0	biogenic,in-vitro	FAAAMM
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1[O-]	ZINC000004097981	204121196	/nfs/dbraw/zinc/12/11/96/204121196.db2.gz	CRSFLLTWRCYNNX-YJDQBUFVSA-N	-1	1	370.310	-1.314	50	0	in-vitro	FAAAMM
NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000004545903	482532913	/nfs/dbraw/zinc/53/29/13/482532913.db2.gz	XJFPXLWGZWAWRQ-UHFFFAOYSA-N	-1	1	360.327	-5.389	50	0		FAAAMM
CCOC(=O)CNC(=O)CNC(=O)CCCCc1c([O-])nc(N)[nH]c1=O	ZINC000005349782	204204102	/nfs/dbraw/zinc/20/41/02/204204102.db2.gz	GLPOWKSBFLRTKF-UHFFFAOYSA-N	-1	1	369.378	-1.434	50	0		FAAAMM
CN(CCO)CCC(=O)N[C@@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-]	ZINC000009307887	483732384	/nfs/dbraw/zinc/73/23/84/483732384.db2.gz	BOTMMFMPSATKNZ-ONGXEEELSA-N	-1	1	358.438	-2.140	50	0		FAAAMM
CN(CCO)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-]	ZINC000009307888	483731816	/nfs/dbraw/zinc/73/18/16/483731816.db2.gz	BOTMMFMPSATKNZ-GXSJLCMTSA-N	-1	1	358.438	-2.140	50	0		FAAAMM
CN(CCO)CCC(=O)N[C@@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-]	ZINC000009307889	207264200	/nfs/dbraw/zinc/26/42/00/207264200.db2.gz	BOTMMFMPSATKNZ-KOLCDFICSA-N	-1	1	358.438	-2.140	50	0		FAAAMM
CN(CCO)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-]	ZINC000009307890	483732102	/nfs/dbraw/zinc/73/21/02/483732102.db2.gz	BOTMMFMPSATKNZ-MWLCHTKSSA-N	-1	1	358.438	-2.140	50	0		FAAAMM
Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1	ZINC000012652346	220016083	/nfs/dbraw/zinc/01/60/83/220016083.db2.gz	YTUNICCSPPTMJY-GPXNAGAYSA-N	-1	1	371.400	-1.858	50	0	in-vitro	FAAAMM
Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1	ZINC000012652346	220016077	/nfs/dbraw/zinc/01/60/77/220016077.db2.gz	YTUNICCSPPTMJY-GPXNAGAYSA-N	-1	1	371.400	-1.858	50	0	in-vitro	FAAAMM
Nc1cc(=O)[n-]c(SCC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	ZINC000012687369	571043894	/nfs/dbraw/zinc/04/38/94/571043894.db2.gz	CEIYVVZKFZYJSE-ZCFIWIBFSA-N	-1	1	361.405	-1.543	50	0		FAAAMM
Nc1cc(=O)[n-]c(SCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)n1	ZINC000012687375	483103091	/nfs/dbraw/zinc/10/30/91/483103091.db2.gz	CEIYVVZKFZYJSE-LURJTMIESA-N	-1	1	361.405	-1.543	50	0		FAAAMM
CCOC(=O)N1CCC([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1	ZINC000015330957	482544803	/nfs/dbraw/zinc/54/48/03/482544803.db2.gz	WNBQVCLUADGUQQ-UHFFFAOYSA-N	-1	1	374.419	-1.017	50	0		FAAAMM
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1[O-]	ZINC000016215132	482704421	/nfs/dbraw/zinc/70/44/21/482704421.db2.gz	CRSFLLTWRCYNNX-JKJABPJXSA-N	-1	1	370.310	-1.314	50	0	biogenic,in-vitro	FAAAMM
Cn1c(N)c(S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)c(=O)n(C)c1=O	ZINC000017144342	220207855	/nfs/dbraw/zinc/20/78/55/220207855.db2.gz	JMMTYMOZHVCKDS-UHFFFAOYSA-N	-1	1	368.371	-1.127	50	0		FAAAMM
O=S(=O)([O-])C[C@@H](O)CN1CC[NH+](C[C@H](O)CS(=O)(=O)[O-])CC1	ZINC000019370490	482546566	/nfs/dbraw/zinc/54/65/66/482546566.db2.gz	LVQFQZZGTZFUNF-UWVGGRQHSA-N	-1	1	362.426	-2.899	50	0	in-vitro	FAAAMM
O=S(=O)([O-])C[C@H](O)CN1CC[NH+](C[C@@H](O)CS(=O)(=O)[O-])CC1	ZINC000019370493	482547082	/nfs/dbraw/zinc/54/70/82/482547082.db2.gz	LVQFQZZGTZFUNF-NXEZZACHSA-N	-1	1	362.426	-2.899	50	0	in-vitro	FAAAMM
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1[O-]	ZINC000019893931	483691381	/nfs/dbraw/zinc/69/13/81/483691381.db2.gz	CRSFLLTWRCYNNX-IVNUDUOCSA-N	-1	1	370.310	-1.314	50	0		FAAAMM
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c1[O-]	ZINC000019893933	483691418	/nfs/dbraw/zinc/69/14/18/483691418.db2.gz	CRSFLLTWRCYNNX-JAEGUGLTSA-N	-1	1	370.310	-1.314	50	0		FAAAMM
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1[O-]	ZINC000019893935	523058566	/nfs/dbraw/zinc/05/85/66/523058566.db2.gz	CRSFLLTWRCYNNX-ZXXGHGHRSA-N	-1	1	370.310	-1.314	50	0		FAAAMM
Cn1cc(S(=O)(=O)[N-]CCCOC[C@@H]2CCCO2)c(=O)n(C)c1=O	ZINC000021700002	482548399	/nfs/dbraw/zinc/54/83/99/482548399.db2.gz	XMPZIQMFHFRGHK-NSHDSACASA-N	-1	1	361.420	-1.052	50	0		FAAAMM
Cn1cc(S(=O)(=O)[N-]CCCOC[C@H]2CCCO2)c(=O)n(C)c1=O	ZINC000021700006	211321376	/nfs/dbraw/zinc/32/13/76/211321376.db2.gz	XMPZIQMFHFRGHK-LLVKDONJSA-N	-1	1	361.420	-1.052	50	0		FAAAMM
O=S(=O)([O-])C[C@H](O)C[NH+]1CCN(C[C@H](O)CS(=O)(=O)[O-])CC1	ZINC000022594053	482548133	/nfs/dbraw/zinc/54/81/33/482548133.db2.gz	LVQFQZZGTZFUNF-AOOOYVTPSA-N	-1	1	362.426	-2.899	50	0	in-vitro	FAAAMM
O=S(=O)([O-])C[C@H](O)CN1CC[NH+](C[C@H](O)CS(=O)(=O)[O-])CC1	ZINC000022594053	482548130	/nfs/dbraw/zinc/54/81/30/482548130.db2.gz	LVQFQZZGTZFUNF-AOOOYVTPSA-N	-1	1	362.426	-2.899	50	0	in-vitro	FAAAMM
Cn1cc(S(=O)(=O)[N-][C@@]2(C)CCS(=O)(=O)C2)c(=O)n(C)c1=O	ZINC000024345326	482551054	/nfs/dbraw/zinc/55/10/54/482551054.db2.gz	SEOCDJZWVHOFJX-NSHDSACASA-N	-1	1	351.406	-2.061	50	0		FAAAMM
Cn1cc(S(=O)(=O)[N-][C@]2(C)CCS(=O)(=O)C2)c(=O)n(C)c1=O	ZINC000024345331	482551042	/nfs/dbraw/zinc/55/10/42/482551042.db2.gz	SEOCDJZWVHOFJX-LLVKDONJSA-N	-1	1	351.406	-2.061	50	0		FAAAMM
CC(C)[C@@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)N1CCOCC1	ZINC000025373989	482550506	/nfs/dbraw/zinc/55/05/06/482550506.db2.gz	LIONWVHLHMNJDU-GFCCVEGCSA-N	-1	1	374.463	-1.281	50	0		FAAAMM
CC(C)[C@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)N1CCOCC1	ZINC000025373992	482550794	/nfs/dbraw/zinc/55/07/94/482550794.db2.gz	LIONWVHLHMNJDU-LBPRGKRZSA-N	-1	1	374.463	-1.281	50	0		FAAAMM
Cc1cc(=O)c2c([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	ZINC000031156069	208010047	/nfs/dbraw/zinc/01/00/47/208010047.db2.gz	BYYDEEAJCDGLER-YMILTQATSA-N	-1	1	354.311	-1.014	50	0	biogenic,in-vitro	FAAAMM
Cc1cc([O-])c2c(=O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc-2o1	ZINC000031156069	208010041	/nfs/dbraw/zinc/01/00/41/208010041.db2.gz	BYYDEEAJCDGLER-YMILTQATSA-N	-1	1	354.311	-1.014	50	0	biogenic,in-vitro	FAAAMM
Cn1cc(S(=O)(=O)[N-]CC(=O)NCC(F)(F)F)c(=O)n(C)c1=O	ZINC000056103857	206382799	/nfs/dbraw/zinc/38/27/99/206382799.db2.gz	VYYFZDMODBMJPR-UHFFFAOYSA-N	-1	1	358.298	-1.959	50	0		FAAAMM
O=C([O-])CN1CCC[N@@H+](CC(=O)[O-])CCN(CC(=O)[O-])CCC[NH2+]CC1	ZINC000068604261	221316471	/nfs/dbraw/zinc/31/64/71/221316471.db2.gz	NXZALZWMPSMALQ-UHFFFAOYSA-N	-1	1	374.438	-1.470	50	0		FAAAMM
O=C([O-])CN1CCC[N@H+](CC(=O)[O-])CCN(CC(=O)[O-])CCC[NH2+]CC1	ZINC000068604261	221316469	/nfs/dbraw/zinc/31/64/69/221316469.db2.gz	NXZALZWMPSMALQ-UHFFFAOYSA-N	-1	1	374.438	-1.470	50	0		FAAAMM
O=C([O-])CN1CCC[NH+](CC(=O)[O-])CCNCCC[N@@H+](CC(=O)[O-])CC1	ZINC000068604261	221316466	/nfs/dbraw/zinc/31/64/66/221316466.db2.gz	NXZALZWMPSMALQ-UHFFFAOYSA-N	-1	1	374.438	-1.470	50	0		FAAAMM
O=C([O-])CN1CCC[NH+](CC(=O)[O-])CCNCCC[N@H+](CC(=O)[O-])CC1	ZINC000068604261	221316464	/nfs/dbraw/zinc/31/64/64/221316464.db2.gz	NXZALZWMPSMALQ-UHFFFAOYSA-N	-1	1	374.438	-1.470	50	0		FAAAMM
O=C([O-])CN1CCC[N@@H+](CC(=O)[O-])CCNCCC[NH+](CC(=O)[O-])CC1	ZINC000068604261	221316461	/nfs/dbraw/zinc/31/64/61/221316461.db2.gz	NXZALZWMPSMALQ-UHFFFAOYSA-N	-1	1	374.438	-1.470	50	0		FAAAMM
COCC(=O)N1CCN(C(=O)c2ncccc2[O-])[C@H]2CS(=O)(=O)C[C@H]21	ZINC000082096551	482623271	/nfs/dbraw/zinc/62/32/71/482623271.db2.gz	PAOMDVGMLAGODH-MNOVXSKESA-N	-1	1	369.399	-1.116	50	0		FAAAMM
Cn1nnnc1SCCNC(=O)c1cnc(Cn2cncn2)[n-]c1=O	ZINC000091288550	527660294	/nfs/dbraw/zinc/66/02/94/527660294.db2.gz	FZEJUODKYFFVAP-UHFFFAOYSA-N	-1	1	362.379	-1.132	50	0		FAAAMM
Cc1cc(=O)[nH]c(CCNC(=O)c2cnc(Cn3cncn3)[n-]c2=O)n1	ZINC000091848944	482635699	/nfs/dbraw/zinc/63/56/99/482635699.db2.gz	CKGXZJQWAKBUBF-UHFFFAOYSA-N	-1	1	356.346	-1.226	50	0		FAAAMM
CCS(=O)(=O)N1C[C@@H]2CN(Cc3cc(=O)[nH]c(=O)[nH]3)C[C@]2(C(=O)[O-])C1	ZINC000096151859	222054089	/nfs/dbraw/zinc/05/40/89/222054089.db2.gz	ZGGHUGXQHAOYAR-XPTSAGLGSA-N	-1	1	372.403	-1.769	50	0		FAAAMM
O=c1[nH]cc(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2Oc2ccccn2)c(=O)[nH]1	ZINC000220502370	482893105	/nfs/dbraw/zinc/89/31/05/482893105.db2.gz	QKXPSNZBIONINI-NXEZZACHSA-N	-1	1	368.371	-1.027	50	0		FAAAMM
O=c1[nH]cc(S(=O)(=O)[N-][C@@H]2COCC[C@H]2Oc2ccccn2)c(=O)[nH]1	ZINC000222939113	482902831	/nfs/dbraw/zinc/90/28/31/482902831.db2.gz	HSBHANITTSOPMZ-NXEZZACHSA-N	-1	1	368.371	-1.027	50	0		FAAAMM
Cn1cc(S(=O)(=O)[N-][C@@H]2Cc3ccccc3NC2=O)c(=O)n(C)c1=O	ZINC000528542410	483628423	/nfs/dbraw/zinc/62/84/23/483628423.db2.gz	NTPYTUIZONFOQK-LLVKDONJSA-N	-1	1	364.383	-1.074	50	0		FAAAMM
Cn1cc(S(=O)(=O)[N-][C@H]2Cc3ccccc3NC2=O)c(=O)n(C)c1=O	ZINC000528542411	272894069	/nfs/dbraw/zinc/89/40/69/272894069.db2.gz	NTPYTUIZONFOQK-NSHDSACASA-N	-1	1	364.383	-1.074	50	0		FAAAMM
COCCn1cnnc1[C@@H](C)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000670436539	483722905	/nfs/dbraw/zinc/72/29/05/483722905.db2.gz	FCMJWEDKUQBSPA-SECBINFHSA-N	-1	1	372.407	-1.639	50	0		FAAAMM
COCCn1cnnc1[C@H](C)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000670436540	483722609	/nfs/dbraw/zinc/72/26/09/483722609.db2.gz	FCMJWEDKUQBSPA-VIFPVBQESA-N	-1	1	372.407	-1.639	50	0		FAAAMM
COCCCn1cnnc1C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000824396969	790646983	/nfs/dbraw/zinc/64/69/83/790646983.db2.gz	YOROVUHZRAMJHS-UHFFFAOYSA-N	-1	1	372.407	-1.810	50	0		FAAAMM
COCCn1cnnc1C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000824464010	790646493	/nfs/dbraw/zinc/64/64/93/790646493.db2.gz	OAAHEVWFRXLMTR-UHFFFAOYSA-N	-1	1	358.380	-2.200	50	0		FAAAMM