smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)N(C(=O)CSC)C1	ZINC000004200845	194384255	/nfs/dbraw/zinc/38/42/55/194384255.db2.gz	JJGKDAPEUBFCFR-AVGNSLFASA-N	0	0	463.582	-1.791	40	30	biogenic,in-vitro	JAEBRN
O=C1C(=O)C(CN2CCOCC2)=C(N2CCOCC2)C(N2CCOCC2)=C1CN1CCOCC1	ZINC000005462946	526949312	/nfs/dbraw/zinc/94/93/12/526949312.db2.gz	KSFOPNSTURYOCZ-UHFFFAOYSA-N	0	0	476.574	-1.025	40	30		JAEBRN
Nc1nnc2nc(C(C(=O)C=Cc3cccc(O)c3)c3nc4nnc(N)n4[nH]c3=O)c(=O)[nH]n12	ZINC000005479535	527579499	/nfs/dbraw/zinc/57/94/99/527579499.db2.gz	WIWXNBOJAGXQBM-PLNGDYQASA-N	0	0	462.390	-1.777	40	30		JAEBRN
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc2)C1=O	ZINC000005822994	554494716	/nfs/dbraw/zinc/49/47/16/554494716.db2.gz	PACJEKLQHDYZPF-TYTQFEDRSA-N	0	0	458.449	-3.091	40	30		JAEBRN
NS(=O)(=O)c1ccc(NC(=O)C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)/C2=N\O)cc1	ZINC000008655354	527316278	/nfs/dbraw/zinc/31/62/78/527316278.db2.gz	NHOHKYJAAWFANL-UEMQISARSA-N	0	0	481.468	-1.060	40	30		JAEBRN
CC(C)(C)OC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000012859870	195159065	/nfs/dbraw/zinc/15/90/65/195159065.db2.gz	MWYAGJAQGBPZCN-ANXLEDKDSA-N	0	0	481.459	-2.901	40	30		JAEBRN
CC(C)(C)OC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000012859880	195159078	/nfs/dbraw/zinc/15/90/78/195159078.db2.gz	MWYAGJAQGBPZCN-DBKXEUONSA-N	0	0	481.459	-2.901	40	30		JAEBRN
COc1ccc(C=NN(C)c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)c1	ZINC000016188873	523437242	/nfs/dbraw/zinc/43/72/42/523437242.db2.gz	LELVSDYNFSATPG-DXALFEDPSA-N	0	0	461.435	-1.502	40	30		JAEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCOCC4)cc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016400381	527560325	/nfs/dbraw/zinc/56/03/25/527560325.db2.gz	HTVGVXNFAHFXCZ-PZXWRFTPSA-N	0	0	486.489	-1.404	40	30		JAEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCOCC4)cc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016400384	527559225	/nfs/dbraw/zinc/55/92/25/527559225.db2.gz	HTVGVXNFAHFXCZ-PSAMNDEPSA-N	0	0	486.489	-1.404	40	30		JAEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCOCC4)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016400387	556137801	/nfs/dbraw/zinc/13/78/01/556137801.db2.gz	HTVGVXNFAHFXCZ-DXBNJBIYSA-N	0	0	486.489	-1.404	40	30		JAEBRN
CN1C(=O)N/C(=C\c2ccc(S(=O)(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc2)C1=O	ZINC000016958904	523717922	/nfs/dbraw/zinc/71/79/22/523717922.db2.gz	PACJEKLQHDYZPF-KJVNUQCZSA-N	0	0	458.449	-3.091	40	30		JAEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCOCC4)cc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000035183230	569677771	/nfs/dbraw/zinc/67/77/71/569677771.db2.gz	HTVGVXNFAHFXCZ-NOCIYMNASA-N	0	0	486.489	-1.404	40	30		JAEBRN
Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCOCC4)cc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000035183231	569677805	/nfs/dbraw/zinc/67/78/05/569677805.db2.gz	HTVGVXNFAHFXCZ-UWTSOJARSA-N	0	0	486.489	-1.404	40	30		JAEBRN
CC(C)(C)OC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000036369545	569773139	/nfs/dbraw/zinc/77/31/39/569773139.db2.gz	MWYAGJAQGBPZCN-SSLNLQFTSA-N	0	0	481.459	-2.901	40	30		JAEBRN
COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000068568502	569691267	/nfs/dbraw/zinc/69/12/67/569691267.db2.gz	DGJXDWUGRJXZJN-QVKWQPFHSA-N	0	0	496.465	-1.717	40	30		JAEBRN
COc1ccc(C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2CCO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000068568506	569691237	/nfs/dbraw/zinc/69/12/37/569691237.db2.gz	YUTLCIVKBHQIQM-QVKWQPFHSA-N	0	0	498.481	-1.841	40	30		JAEBRN
CS(=O)(=O)OCCn1c(=O)n(CCOS(C)(=O)=O)c(=O)n(CCOS(C)(=O)=O)c1=O	ZINC000073258314	569704379	/nfs/dbraw/zinc/70/43/79/569704379.db2.gz	MVHYWAHKVCIALK-UHFFFAOYSA-N	0	0	495.510	-3.900	40	30		JAEBRN
CC1(C)O[C@H]2O[C@@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]2O1	ZINC000095787842	535004310	/nfs/dbraw/zinc/00/43/10/535004310.db2.gz	POCSFDKCXYULQS-ZKKRXERASA-N	0	0	454.497	-1.471	40	30		JAEBRN
CC1(C)O[C@H]2O[C@@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@@H]2O1	ZINC000095787843	569728883	/nfs/dbraw/zinc/72/88/83/569728883.db2.gz	POCSFDKCXYULQS-ORMBPQIASA-N	0	0	454.497	-1.471	40	30		JAEBRN
CC1(C)O[C@H]2O[C@@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@H]2O1	ZINC000100420349	569759786	/nfs/dbraw/zinc/75/97/86/569759786.db2.gz	POCSFDKCXYULQS-RCZSTQMZSA-N	0	0	454.497	-1.471	40	30		JAEBRN
CC1(C)O[C@H]2O[C@@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]2O1	ZINC000100420351	569759788	/nfs/dbraw/zinc/75/97/88/569759788.db2.gz	POCSFDKCXYULQS-NZHYYXIDSA-N	0	0	454.497	-1.471	40	30		JAEBRN
CS(=O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	ZINC000104054231	569840135	/nfs/dbraw/zinc/84/01/35/569840135.db2.gz	IRDGXWZDMGYTGA-VNQPEFDQSA-N	0	0	492.524	-3.899	40	30		JAEBRN
CS(=O)(=O)O[C@@H]1[C@@H](OS(C)(=O)=O)[C@H](O)[C@H](O)[C@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	ZINC000104054237	569840190	/nfs/dbraw/zinc/84/01/90/569840190.db2.gz	IRDGXWZDMGYTGA-UXRPAEDSSA-N	0	0	492.524	-3.899	40	30		JAEBRN
CS(=O)(=O)O[C@H]1[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1O	ZINC000104054242	569840176	/nfs/dbraw/zinc/84/01/76/569840176.db2.gz	IRDGXWZDMGYTGA-JFFSLAIJSA-N	0	0	492.524	-3.899	40	30		JAEBRN
CS(=O)(=O)O[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H](O)[C@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	ZINC000104054248	569840189	/nfs/dbraw/zinc/84/01/89/569840189.db2.gz	IRDGXWZDMGYTGA-CZGZKWGZSA-N	0	0	492.524	-3.899	40	30		JAEBRN
CS(=O)(=O)OC[C@H]1[C@@H](COS(C)(=O)=O)N(S(C)(=O)=O)S(=O)N1S(C)(=O)=O	ZINC000104067563	569840273	/nfs/dbraw/zinc/84/02/73/569840273.db2.gz	QUKZNCNYQANITC-YIIIRMMWSA-N	0	0	478.570	-3.209	40	30		JAEBRN
CS(=O)(=O)OC[C@H]1[C@H](COS(C)(=O)=O)N(S(C)(=O)=O)S(=O)N1S(C)(=O)=O	ZINC000104067569	569840245	/nfs/dbraw/zinc/84/02/45/569840245.db2.gz	QUKZNCNYQANITC-YUMQZZPRSA-N	0	0	478.570	-3.209	40	30		JAEBRN
CS(=O)(=O)OC[C@@H](/C=C\[C@@H](COS(C)(=O)=O)OS(C)(=O)=O)OS(C)(=O)=O	ZINC000104185212	569842601	/nfs/dbraw/zinc/84/26/01/569842601.db2.gz	WYXXNHVLIDZONT-PHKQTQANSA-N	0	0	460.526	-1.815	40	30		JAEBRN
CS(=O)(=O)OC[C@@H](/C=C/[C@@H](COS(C)(=O)=O)OS(C)(=O)=O)OS(C)(=O)=O	ZINC000104185215	569842565	/nfs/dbraw/zinc/84/25/65/569842565.db2.gz	WYXXNHVLIDZONT-MQQIIUIWSA-N	0	0	460.526	-1.815	40	30		JAEBRN
CS(=O)(=O)OC[C@H](/C=C\[C@@H](COS(C)(=O)=O)OS(C)(=O)=O)OS(C)(=O)=O	ZINC000104185218	569842571	/nfs/dbraw/zinc/84/25/71/569842571.db2.gz	WYXXNHVLIDZONT-QEJZFVATSA-N	0	0	460.526	-1.815	40	30		JAEBRN
CS(=O)(=O)OC[C@H](/C=C/[C@@H](COS(C)(=O)=O)OS(C)(=O)=O)OS(C)(=O)=O	ZINC000104185222	569842578	/nfs/dbraw/zinc/84/25/78/569842578.db2.gz	WYXXNHVLIDZONT-QEBMPYFUSA-N	0	0	460.526	-1.815	40	30		JAEBRN
CC(=O)O[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H](OC(C)=O)[C@@H](OS(C)(=O)=O)[C@H]1OC(C)=O	ZINC000104189408	569842722	/nfs/dbraw/zinc/84/27/22/569842722.db2.gz	FHWBFHUZZQGRFT-MRTXSQPYSA-N	0	0	462.451	-1.541	40	30		JAEBRN
CC(=O)O[C@H]1O[C@@H](COS(C)(=O)=O)[C@H](OC(C)=O)[C@@H](OS(C)(=O)=O)[C@H]1OC(C)=O	ZINC000104189412	569842688	/nfs/dbraw/zinc/84/26/88/569842688.db2.gz	FHWBFHUZZQGRFT-QNSTZXKLSA-N	0	0	462.451	-1.541	40	30		JAEBRN
CC(=O)O[C@H]1O[C@H](COS(C)(=O)=O)[C@@H](OC(C)=O)[C@@H](OS(C)(=O)=O)[C@H]1OC(C)=O	ZINC000104189417	569842715	/nfs/dbraw/zinc/84/27/15/569842715.db2.gz	FHWBFHUZZQGRFT-KSTCHIGDSA-N	0	0	462.451	-1.541	40	30		JAEBRN
CC(=O)O[C@H]1O[C@H](COS(C)(=O)=O)[C@H](OC(C)=O)[C@@H](OS(C)(=O)=O)[C@H]1OC(C)=O	ZINC000104189421	569842760	/nfs/dbraw/zinc/84/27/60/569842760.db2.gz	FHWBFHUZZQGRFT-ITGHMWBKSA-N	0	0	462.451	-1.541	40	30		JAEBRN
NS(=O)(=O)c1ccc(NC(=O)C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)/C2=N/O)cc1	ZINC000104274042	569844574	/nfs/dbraw/zinc/84/45/74/569844574.db2.gz	NHOHKYJAAWFANL-NONDHBLVSA-N	0	0	481.468	-1.060	40	30		JAEBRN
NS(=O)(=O)c1ccc(NC(=O)C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)/C2=N/O)cc1	ZINC000104274049	569844560	/nfs/dbraw/zinc/84/45/60/569844560.db2.gz	NHOHKYJAAWFANL-SBGWBMIRSA-N	0	0	481.468	-1.060	40	30		JAEBRN
NS(=O)(=O)c1ccc(NC(=O)C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)C(=O)/C2=N\O)cc1	ZINC000104274055	569844571	/nfs/dbraw/zinc/84/45/71/569844571.db2.gz	NHOHKYJAAWFANL-NJZDQMEHSA-N	0	0	481.468	-1.060	40	30		JAEBRN
CN1C(=O)N/C(=C/c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc2)C1=O	ZINC000104316258	1067019745	/nfs/dbraw/zinc/01/97/45/1067019745.db2.gz	PACJEKLQHDYZPF-DAGUUKAYSA-N	0	0	458.449	-3.091	40	30		JAEBRN
CN1C(=O)N/C(=C/c2ccc(S(=O)(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc2)C1=O	ZINC000104316264	1067019780	/nfs/dbraw/zinc/01/97/80/1067019780.db2.gz	PACJEKLQHDYZPF-OLOCOIOWSA-N	0	0	458.449	-3.091	40	30		JAEBRN
O=C(CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	ZINC000110715787	569860889	/nfs/dbraw/zinc/86/08/89/569860889.db2.gz	PDFXZGGPCFZXJU-UHFFFAOYSA-N	0	0	486.474	-1.008	40	30		JAEBRN