smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(S(=O)(=O)c2cc3ccccc3oc2=O)CC1	ZINC000015862230	182022703	/nfs/dbraw/zinc/02/27/03/182022703.db2.gz	CEPBQEGFVXWPHC-UHFFFAOYSA-N	1	2	308.359	0.729	1	0		DCAFLO
C[NH+]1CCN(CCn2c(=O)c3ccccc3[nH]c2=S)CC1	ZINC000022920492	182341344	/nfs/dbraw/zinc/34/13/44/182341344.db2.gz	CAFHEDDRNLPQRT-UHFFFAOYSA-N	1	2	304.419	0.933	1	0		DCAFLO
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c2c1nc[nH+]c2N	ZINC000082149107	192361807	/nfs/dbraw/zinc/36/18/07/192361807.db2.gz	LYLQAKNHVXRYJM-YUTYNTIBSA-N	1	2	316.720	0.646	1	0		DCAFLO
[NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000050027780	571769141	/nfs/dbraw/zinc/76/91/41/571769141.db2.gz	OHUXOEXBXPZKPT-CHWSQXEVSA-N	1	2	302.334	0.092	1	0	endogenous,in-man	DCAFLO
[NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000050027780	571769143	/nfs/dbraw/zinc/76/91/43/571769143.db2.gz	OHUXOEXBXPZKPT-CHWSQXEVSA-N	1	2	302.334	0.092	1	0	endogenous,in-man	DCAFLO
[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386831	571805932	/nfs/dbraw/zinc/80/59/32/571805932.db2.gz	MBWUVIWVQOOVHB-LBPRGKRZSA-N	1	2	302.334	0.924	1	0	endogenous,in-vitro	DCAFLO
NS(=O)(=O)c1cnccc1N1CCN(c2cccc[nH+]2)CC1	ZINC000096932821	185392435	/nfs/dbraw/zinc/39/24/35/185392435.db2.gz	VCAZFWVXVKEZAG-UHFFFAOYSA-N	1	2	319.390	0.451	1	0		DCAFLO
[NH3+][C@H](Cc1ccccc1)C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000069487665	574416161	/nfs/dbraw/zinc/41/61/61/574416161.db2.gz	OMZMXHWXRPTXMS-GFCCVEGCSA-N	1	2	302.334	0.924	1	0	endogenous,in-vitro	DCAFLO
[NH3+][C@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000069487665	574416162	/nfs/dbraw/zinc/41/61/62/574416162.db2.gz	OMZMXHWXRPTXMS-GFCCVEGCSA-N	1	2	302.334	0.924	1	0	endogenous,in-vitro	DCAFLO
[NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386825	574417677	/nfs/dbraw/zinc/41/76/77/574417677.db2.gz	MBWUVIWVQOOVHB-GFCCVEGCSA-N	1	2	302.334	0.924	1	0	endogenous,in-vitro	DCAFLO
C[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000003870400	181050490	/nfs/dbraw/zinc/05/04/90/181050490.db2.gz	PYXFWOIZPYXNRU-FSPLSTOPSA-N	1	2	310.422	0.222	1	0	in-vivo	DCAFLO
CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1c[nH+]c[nH]1	ZINC000008566803	581098686	/nfs/dbraw/zinc/09/86/86/581098686.db2.gz	QCTJQJCCKGQBRZ-CIQGVGRVSA-N	1	2	308.382	0.859	1	0		DCAFLO
CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1c[nH]c[nH+]1	ZINC000008566803	581098687	/nfs/dbraw/zinc/09/86/87/581098687.db2.gz	QCTJQJCCKGQBRZ-CIQGVGRVSA-N	1	2	308.382	0.859	1	0		DCAFLO
C[C@]1(C(=O)NC2CCCC2)CCC(=O)N1CC[NH+]1CCOCC1	ZINC000020152361	182193214	/nfs/dbraw/zinc/19/32/14/182193214.db2.gz	ROFJVTFJKZGSIO-QGZVFWFLSA-N	1	2	323.437	0.759	1	0		DCAFLO
O=c1[nH]c2c3ccccc3[nH]c2c(=O)n1CC[NH+]1CCOCC1	ZINC000013822206	181902114	/nfs/dbraw/zinc/90/21/14/181902114.db2.gz	YVZPEZDMGAENLM-UHFFFAOYSA-N	1	2	314.345	0.916	1	0		DCAFLO
COc1cc(C2=[NH+]C[C@@H](C(=O)N(C)OC)N2)cc(OC)c1OC	ZINC000040411088	183062916	/nfs/dbraw/zinc/06/29/16/183062916.db2.gz	UOCWPXDNANJRPF-JTQLQIEISA-N	1	2	323.349	0.451	1	0		DCAFLO
Cc1cc([C@@H]2CCCN(C(=O)CN3CC[NH+](C)CC3)C2)n[nH]1	ZINC000078902307	545684527	/nfs/dbraw/zinc/68/45/27/545684527.db2.gz	IPLYXCLJOADWLC-CQSZACIVSA-N	1	2	305.426	0.672	1	0		DCAFLO
C[NH2+][C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000003870402	181050509	/nfs/dbraw/zinc/05/05/09/181050509.db2.gz	PYXFWOIZPYXNRU-CAHLUQPWSA-N	1	2	310.422	0.222	1	0	in-vivo	DCAFLO
C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1CC[NH+]1CCOCC1	ZINC000020152359	182193486	/nfs/dbraw/zinc/19/34/86/182193486.db2.gz	ROFJVTFJKZGSIO-KRWDZBQOSA-N	1	2	323.437	0.759	1	0		DCAFLO
Nc1[nH+]cnc2c1c(Br)cn2[C@@H]1OC[C@@H](O)[C@H]1O	ZINC000103282086	185443782	/nfs/dbraw/zinc/44/37/82/185443782.db2.gz	QMGJEYVUNGASPZ-VISXPRAWSA-N	1	2	315.127	0.027	1	0		DCAFLO
CN1CCN(S(=O)(=O)c2ccc(-n3cc[nH+]c3)cc2)CC1	ZINC000040465032	183071995	/nfs/dbraw/zinc/07/19/95/183071995.db2.gz	HRJWJGWWUIFBBA-UHFFFAOYSA-N	1	2	306.391	0.808	1	0		DCAFLO
C[NH+]1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)CC1	ZINC000042921455	183317949	/nfs/dbraw/zinc/31/79/49/183317949.db2.gz	KMMZBWKDWPZCOB-UHFFFAOYSA-N	1	2	311.345	0.976	1	0		DCAFLO
O=C(OC1CCOCC1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12	ZINC000095577682	185380704	/nfs/dbraw/zinc/38/07/04/185380704.db2.gz	HIOAPSYSJQPIRC-RHSMWYFYSA-N	1	2	316.357	0.961	1	0	in-vitro	DCAFLO
CSC[C@@]1(F)C[N@H+](Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O	ZINC000040394129	183060607	/nfs/dbraw/zinc/06/06/07/183060607.db2.gz	KADOMGHMEULJSO-ZANVPECISA-N	1	2	312.370	0.499	1	0	in-vivo	DCAFLO
CSC[C@@]1(F)C[N@@H+](Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O	ZINC000040394129	183060608	/nfs/dbraw/zinc/06/06/08/183060608.db2.gz	KADOMGHMEULJSO-ZANVPECISA-N	1	2	312.370	0.499	1	0	in-vivo	DCAFLO
O=C(NC1CC1)[C@@H]1C[N@H+](Cc2ccc3c(c2)OCCO3)CCN1	ZINC000071749549	191022432	/nfs/dbraw/zinc/02/24/32/191022432.db2.gz	DRHMFNYECREKEH-AWEZNQCLSA-N	1	2	317.389	0.510	1	0		DCAFLO
O=C(NC1CC1)[C@@H]1C[N@@H+](Cc2ccc3c(c2)OCCO3)CCN1	ZINC000071749549	191022434	/nfs/dbraw/zinc/02/24/34/191022434.db2.gz	DRHMFNYECREKEH-AWEZNQCLSA-N	1	2	317.389	0.510	1	0		DCAFLO
O=C1N[C@@H]([C@H]2CCC[NH2+]2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12	ZINC000028654893	182534442	/nfs/dbraw/zinc/53/44/42/182534442.db2.gz	ZCUGSVOJXMKEJM-KBMXLJTQSA-N	1	2	324.384	0.672	1	0		DCAFLO
O=c1[nH]cnc2cc3[nH]c(NCC[NH+]4CCOCC4)nc3cc21	ZINC000058649958	184126167	/nfs/dbraw/zinc/12/61/67/184126167.db2.gz	IQPSZZDLHUVVGO-UHFFFAOYSA-N	1	2	314.349	0.544	1	0	in-vitro	DCAFLO
Cc1cc([C@H]2CCCN(C(=O)CN3CC[NH+](C)CC3)C2)n[nH]1	ZINC000078902311	545684108	/nfs/dbraw/zinc/68/41/08/545684108.db2.gz	IPLYXCLJOADWLC-AWEZNQCLSA-N	1	2	305.426	0.672	1	0		DCAFLO
CNc1[nH+]cnc2c1c(F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F	ZINC000082149114	192361993	/nfs/dbraw/zinc/36/19/93/192361993.db2.gz	XZVHVSRNYRSDHA-NHULRPGXSA-N	1	2	314.292	0.591	1	0		DCAFLO
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100388671	571810936	/nfs/dbraw/zinc/81/09/36/571810936.db2.gz	QNQRHSNJEAFFOV-LBPRGKRZSA-N	1	2	318.333	0.629	1	0	endogenous,in-vitro	DCAFLO
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100388671	571810941	/nfs/dbraw/zinc/81/09/41/571810941.db2.gz	QNQRHSNJEAFFOV-LBPRGKRZSA-N	1	2	318.333	0.629	1	0	endogenous,in-vitro	DCAFLO
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@H]1n1cc(F)c2c1nc[nH+]c2N	ZINC000082156483	192363121	/nfs/dbraw/zinc/36/31/21/192363121.db2.gz	KFNDLLNPXRZNIJ-RMEKTUJTSA-N	1	2	300.265	0.131	1	0		DCAFLO
[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000050027028	571765553	/nfs/dbraw/zinc/76/55/53/571765553.db2.gz	OHUXOEXBXPZKPT-QWHCGFSZSA-N	1	2	302.334	0.092	1	0	endogenous,in-man	DCAFLO
[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000050027028	571765557	/nfs/dbraw/zinc/76/55/57/571765557.db2.gz	OHUXOEXBXPZKPT-QWHCGFSZSA-N	1	2	302.334	0.092	1	0	endogenous,in-man	DCAFLO
CC(=O)N[C@@H](CC(C)C)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1c1[nH]cc[nH+]1	ZINC000013645215	581098733	/nfs/dbraw/zinc/09/87/33/581098733.db2.gz	OXAUCDOFOIDGRU-YVECIDJPSA-N	1	2	308.382	0.859	1	0		DCAFLO
C[NH+]1CCN(C(=O)c2cnn3c2[nH]c(=O)c2ccccc23)CC1	ZINC000043063154	183333540	/nfs/dbraw/zinc/33/35/40/183333540.db2.gz	OWJXFHJPHHEPNZ-UHFFFAOYSA-N	1	2	311.345	0.976	1	0		DCAFLO
Nc1nc(Cn2cc[nH+]c2)nc2c1nnn2C[C@H]1CCCCO1	ZINC000084688462	192456014	/nfs/dbraw/zinc/45/60/14/192456014.db2.gz	LJDJCOAWTJYWDV-SNVBAGLBSA-N	1	2	314.353	0.617	1	0		DCAFLO
CS(=O)(=O)N1C[C@H]2CCC[N@H+](Cc3nccs3)[C@@H]2C1	ZINC000299841664	257103758	/nfs/dbraw/zinc/10/37/58/257103758.db2.gz	APTNZZABVBUHDU-GHMZBOCLSA-N	1	2	301.437	0.999	1	0		DCAFLO
CS(=O)(=O)N1C[C@H]2CCC[N@@H+](Cc3nccs3)[C@@H]2C1	ZINC000299841664	257103759	/nfs/dbraw/zinc/10/37/59/257103759.db2.gz	APTNZZABVBUHDU-GHMZBOCLSA-N	1	2	301.437	0.999	1	0		DCAFLO
CC(=O)N[C@H]1c2ccccc2N(CC[NH+]2CCOCC2)C1=O	ZINC000072136251	191045906	/nfs/dbraw/zinc/04/59/06/191045906.db2.gz	DFMVQXKYJIFTGB-HNNXBMFYSA-N	1	2	303.362	0.543	1	0		DCAFLO
COC(=O)CC([NH3+])(CC(=O)OC)C(=O)OCc1ccccc1	ZINC000042920326	183318138	/nfs/dbraw/zinc/31/81/38/183318138.db2.gz	DJQPFSNRSCABSF-UHFFFAOYSA-N	1	2	309.318	0.554	1	0		DCAFLO
[NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386890	571806332	/nfs/dbraw/zinc/80/63/32/571806332.db2.gz	MRGPFLFUFMHRRB-GFCCVEGCSA-N	1	2	318.333	0.629	1	0	endogenous,in-vitro	DCAFLO
[NH3+][C@@H](Cc1ccccc1)C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000069487668	574416131	/nfs/dbraw/zinc/41/61/31/574416131.db2.gz	OMZMXHWXRPTXMS-LBPRGKRZSA-N	1	2	302.334	0.924	1	0	endogenous,in-vitro	DCAFLO
[NH3+][C@@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000069487668	574416132	/nfs/dbraw/zinc/41/61/32/574416132.db2.gz	OMZMXHWXRPTXMS-LBPRGKRZSA-N	1	2	302.334	0.924	1	0	endogenous,in-vitro	DCAFLO
CCCS(=O)(=O)N1C[C@H]2COC[C@@]2(C[NH+]2CCOCC2)C1	ZINC000299842444	257103468	/nfs/dbraw/zinc/10/34/68/257103468.db2.gz	GJSPSWMZXWEDOQ-UONOGXRCSA-N	1	2	318.439	0.007	1	0		DCAFLO
O=C(NC1CC1)[C@H]1C[N@H+](Cc2ccc3c(c2)OCCO3)CCN1	ZINC000071749550	191022684	/nfs/dbraw/zinc/02/26/84/191022684.db2.gz	DRHMFNYECREKEH-CQSZACIVSA-N	1	2	317.389	0.510	1	0		DCAFLO
O=C(NC1CC1)[C@H]1C[N@@H+](Cc2ccc3c(c2)OCCO3)CCN1	ZINC000071749550	191022687	/nfs/dbraw/zinc/02/26/87/191022687.db2.gz	DRHMFNYECREKEH-CQSZACIVSA-N	1	2	317.389	0.510	1	0		DCAFLO
[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386894	574417753	/nfs/dbraw/zinc/41/77/53/574417753.db2.gz	MRGPFLFUFMHRRB-LBPRGKRZSA-N	1	2	318.333	0.629	1	0	endogenous,in-vitro	DCAFLO
[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000050027772	571769104	/nfs/dbraw/zinc/76/91/04/571769104.db2.gz	OHUXOEXBXPZKPT-OLZOCXBDSA-N	1	2	302.334	0.092	1	0	endogenous,in-man	DCAFLO
[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000050027772	571769108	/nfs/dbraw/zinc/76/91/08/571769108.db2.gz	OHUXOEXBXPZKPT-OLZOCXBDSA-N	1	2	302.334	0.092	1	0	endogenous,in-man	DCAFLO
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@H]1n1cc(Cl)c2c1nc[nH+]c2N	ZINC000073197207	191291489	/nfs/dbraw/zinc/29/14/89/191291489.db2.gz	LYLQAKNHVXRYJM-RMEKTUJTSA-N	1	2	316.720	0.646	1	0		DCAFLO
CCC1(CC)C[NH+]([C@@H]2C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]2NC(C)=O)C1	ZINC000014944942	581094459	/nfs/dbraw/zinc/09/44/59/581094459.db2.gz	PEDKXOUMPSDOSW-BFHYXJOUSA-N	1	2	309.410	0.724	1	0		DCAFLO
[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040420634	183064688	/nfs/dbraw/zinc/06/46/88/183064688.db2.gz	SOMMQQWLIGMQQM-KBPBESRZSA-N	1	2	314.345	0.318	1	0		DCAFLO
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100388668	574418391	/nfs/dbraw/zinc/41/83/91/574418391.db2.gz	QNQRHSNJEAFFOV-GFCCVEGCSA-N	1	2	318.333	0.629	1	0	endogenous,in-vitro	DCAFLO
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100388668	574418392	/nfs/dbraw/zinc/41/83/92/574418392.db2.gz	QNQRHSNJEAFFOV-GFCCVEGCSA-N	1	2	318.333	0.629	1	0	endogenous,in-vitro	DCAFLO