smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000002561117	204043952	/nfs/dbraw/zinc/04/39/52/204043952.db2.gz	LCPVBXOHXMBLFW-JSGCOSHPSA-N	0	1	360.418	-0.130	10	0	endogenous,in-man	FBAEMN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NCc2ccccc2)[C@@H]1O	ZINC000005934281	484312633	/nfs/dbraw/zinc/31/26/33/484312633.db2.gz	GEJROYUZLQIIBW-ALYFQZSWSA-N	0	1	356.386	-0.183	10	0		FBAEMN
CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C(C)=O)nn1	ZINC000008299772	291021884	/nfs/dbraw/zinc/02/18/84/291021884.db2.gz	PXRZJYXQSRHYGD-ZNMIVQPWSA-N	0	1	362.434	-0.557	10	0		FBAEMN
CC(=O)NCCNC(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(C(C)=O)nn1	ZINC000008299772	291021883	/nfs/dbraw/zinc/02/18/83/291021883.db2.gz	PXRZJYXQSRHYGD-ZNMIVQPWSA-N	0	1	362.434	-0.557	10	0		FBAEMN
N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000013520770	210234248	/nfs/dbraw/zinc/23/42/48/210234248.db2.gz	HBGFEEQFVBWYJQ-KBPBESRZSA-N	0	1	350.419	-0.629	10	0		FBAEMN
CC(=CCNc1ncnc2[nH]cnc21)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	ZINC000013537205	560218893	/nfs/dbraw/zinc/21/88/93/560218893.db2.gz	BTXBYCHDVZGXMF-SVOARWBNSA-N	0	1	351.363	-0.833	10	0	in-vitro	FBAEMN
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(N)=O	ZINC000013541437	210234454	/nfs/dbraw/zinc/23/44/54/210234454.db2.gz	QELJKHIQNQETEX-STQMWFEESA-N	0	1	352.460	-0.604	10	0		FBAEMN
NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br	ZINC000013800639	220095977	/nfs/dbraw/zinc/09/59/77/220095977.db2.gz	MVXZAZWSOHXEFV-UHFFFAOYSA-N	0	1	365.209	-0.890	10	0		FBAEMN
NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccco3)[C@@H]2O)CC1	ZINC000020463908	220328147	/nfs/dbraw/zinc/32/81/47/220328147.db2.gz	ZEODSSRGBZNRCX-WVCIDPQESA-N	0	1	351.403	-0.580	10	0		FBAEMN
O=C([O-])Cc1ccc(N2C(=O)C[C@H](N3CC[NH+](CCO)CC3)C2=O)cc1	ZINC000023476897	211389040	/nfs/dbraw/zinc/38/90/40/211389040.db2.gz	NCNKDLQHIVLONE-HNNXBMFYSA-N	0	1	361.398	-0.445	10	0		FBAEMN
O=C([O-])c1ccc(N2C(=O)C[C@H](N3CC[NH+](CCO)CC3)C2=O)cc1O	ZINC000023476962	211390141	/nfs/dbraw/zinc/39/01/41/211390141.db2.gz	POVMIPRJGVKOJM-ZDUSSCGKSA-N	0	1	363.370	-0.668	10	0		FBAEMN
Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1C#CCNC(=O)C(F)(F)F	ZINC000034332305	484407575	/nfs/dbraw/zinc/40/75/75/484407575.db2.gz	SINWQMVIWQGNFM-VHSXEESVSA-N	0	1	360.292	-0.475	10	0		FBAEMN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NCc2ccccc2)[C@H]1O	ZINC000039094904	484407706	/nfs/dbraw/zinc/40/77/06/484407706.db2.gz	GEJROYUZLQIIBW-DMVWFOPNSA-N	0	1	356.386	-0.183	10	0		FBAEMN
CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000039833528	484406829	/nfs/dbraw/zinc/40/68/29/484406829.db2.gz	CUICVBQQHMKBRJ-LSJOCFKGSA-N	0	1	357.436	-0.893	10	0		FBAEMN
Nc1c(N2CCC(C(=O)[O-])CC2)ncnc1N1CC[NH+](CCO)CC1	ZINC000040734655	136120499	/nfs/dbraw/zinc/12/04/99/136120499.db2.gz	QVZBCAULSLALNT-UHFFFAOYSA-N	0	1	350.423	-0.526	10	0		FBAEMN
COCCN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1	ZINC000045974434	205128993	/nfs/dbraw/zinc/12/89/93/205128993.db2.gz	FYINOSAYXUQKIS-UHFFFAOYSA-N	0	1	371.459	-0.236	10	0		FBAEMN
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050026999	221030040	/nfs/dbraw/zinc/03/00/40/221030040.db2.gz	LCPVBXOHXMBLFW-GXTWGEPZSA-N	0	1	360.418	-0.130	10	0	endogenous,in-vitro	FBAEMN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027339	221030474	/nfs/dbraw/zinc/03/04/74/221030474.db2.gz	LCPVBXOHXMBLFW-OCCSQVGLSA-N	0	1	360.418	-0.130	10	0	endogenous,in-man	FBAEMN
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027356	574415010	/nfs/dbraw/zinc/41/50/10/574415010.db2.gz	LCPVBXOHXMBLFW-TZMCWYRMSA-N	0	1	360.418	-0.130	10	0	endogenous,in-vitro	FBAEMN
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2[S@@](=O)C1	ZINC000060193437	484035708	/nfs/dbraw/zinc/03/57/08/484035708.db2.gz	GAMHLNJQISGSQF-GBPIQMGNSA-N	0	1	363.395	-0.540	10	0	in-vitro	FBAEMN
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@@H]2[S@@](=O)C1	ZINC000060193440	212020656	/nfs/dbraw/zinc/02/06/56/212020656.db2.gz	GAMHLNJQISGSQF-JBDOZAHLSA-N	0	1	363.395	-0.540	10	0	in-vitro	FBAEMN
CN1C[C@H](NC(=O)c2ccccc2N2CCS(=O)(=O)CC2)C[C@H]1CO	ZINC000065454736	483703898	/nfs/dbraw/zinc/70/38/98/483703898.db2.gz	PPPKDJNDUFEYPI-KGLIPLIRSA-N	0	1	367.471	-0.284	10	0		FBAEMN
CN(C)c1nc2c(c(N3CCCN(S(C)(=O)=O)CC3)n1)CCNC2	ZINC000071315697	221341908	/nfs/dbraw/zinc/34/19/08/221341908.db2.gz	ODCMESXGZXYWTO-UHFFFAOYSA-N	0	1	354.480	-0.340	10	0		FBAEMN
Cc1nc2c(c(N3CCN(S(=O)(=O)N4CCCC4)CC3)n1)CCNC2	ZINC000071759096	660295360	/nfs/dbraw/zinc/29/53/60/660295360.db2.gz	WLPXASPMLOLQLZ-UHFFFAOYSA-N	0	1	366.491	-0.107	10	0		FBAEMN
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2[S@](=O)C1	ZINC000077285513	484024785	/nfs/dbraw/zinc/02/47/85/484024785.db2.gz	GAMHLNJQISGSQF-BYWJNASNSA-N	0	1	363.395	-0.540	10	0	in-vitro	FBAEMN
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@@H]2[S@](=O)C1	ZINC000077285516	484679103	/nfs/dbraw/zinc/67/91/03/484679103.db2.gz	GAMHLNJQISGSQF-GMHVPVOMSA-N	0	1	363.395	-0.540	10	0	in-vitro	FBAEMN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NCc2ccccc2)[C@@H]1O	ZINC000079428728	484407034	/nfs/dbraw/zinc/40/70/34/484407034.db2.gz	GEJROYUZLQIIBW-CXUUEIJPSA-N	0	1	356.386	-0.183	10	0		FBAEMN
Cc1cc(N2CCN(CCC(=O)N3CCOCC3)CC2)n2ncnc2n1	ZINC000079955548	484819125	/nfs/dbraw/zinc/81/91/25/484819125.db2.gz	AEUGXKUXDSAIAB-UHFFFAOYSA-N	0	1	359.434	-0.196	10	0		FBAEMN
CNc1nc(C[N@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)cs1	ZINC000096130905	661832215	/nfs/dbraw/zinc/83/22/15/661832215.db2.gz	VTXBLQFCOUTZCN-NOZJJQNGSA-N	0	1	360.461	-0.037	10	0		FBAEMN
CNc1nc(C[N@@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)cs1	ZINC000096130905	661832214	/nfs/dbraw/zinc/83/22/14/661832214.db2.gz	VTXBLQFCOUTZCN-NOZJJQNGSA-N	0	1	360.461	-0.037	10	0		FBAEMN
C[N@H+]1C[C@H]2CN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)C[C@@]2(C(=O)[O-])C1	ZINC000096131989	661832097	/nfs/dbraw/zinc/83/20/97/661832097.db2.gz	QTNANWJDYHGZNJ-VFZGTOFNSA-N	0	1	366.399	-0.507	10	0		FBAEMN
CN(C)c1ncc(C[N@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)s1	ZINC000096151439	661832480	/nfs/dbraw/zinc/83/24/80/661832480.db2.gz	JPGIWGXFBRZXFI-QMTHXVAHSA-N	0	1	374.488	-0.013	10	0		FBAEMN
Cn1cc(C[N@H+]2CCC[C@]3(C(=O)[O-])CN(S(C)(=O)=O)C[C@@H]3C2)cn1	ZINC000096185197	222071123	/nfs/dbraw/zinc/07/11/23/222071123.db2.gz	PRVVTXWVRJJODE-ZFWWWQNUSA-N	0	1	356.448	-0.022	10	0		FBAEMN
NC(=O)[C@H]1CCCN(C(=O)CN2CCC[C@H](C(=O)NCC3CC3)C2)C1	ZINC000097357973	243133868	/nfs/dbraw/zinc/13/38/68/243133868.db2.gz	YKCWXRNIBXFZAY-GJZGRUSLSA-N	0	1	350.463	-0.052	10	0		FBAEMN
NC(=O)[C@H]1CCCN(C(=O)CN2CCC[C@@H](C(=O)NCC3CC3)C2)C1	ZINC000097357974	243130978	/nfs/dbraw/zinc/13/09/78/243130978.db2.gz	YKCWXRNIBXFZAY-LSDHHAIUSA-N	0	1	350.463	-0.052	10	0		FBAEMN
O=C([O-])c1cc(N2C(=O)C[C@H](N3CC[NH+](CCO)CC3)C2=O)ccc1O	ZINC000102311812	222293947	/nfs/dbraw/zinc/29/39/47/222293947.db2.gz	JYGAXRCVWGDAMZ-ZDUSSCGKSA-N	0	1	363.370	-0.668	10	0		FBAEMN
O=C([O-])c1ccc(N2C(=O)C[C@@H](N3CC[NH+](CCO)CC3)C2=O)cc1O	ZINC000102312112	209234657	/nfs/dbraw/zinc/23/46/57/209234657.db2.gz	POVMIPRJGVKOJM-CYBMUJFWSA-N	0	1	363.370	-0.668	10	0		FBAEMN
O=C([O-])Cc1csc(N2C(=O)C[C@H](N3CC[NH+](CCO)CC3)C2=O)n1	ZINC000102312646	222293309	/nfs/dbraw/zinc/29/33/09/222293309.db2.gz	HBAXLCXGZXAALB-NSHDSACASA-N	0	1	368.415	-0.988	10	0		FBAEMN
O=c1[nH]c(=O)n(CCN[C@@H]2CCS(=O)(=O)C2)cc1Br	ZINC000104261416	222354483	/nfs/dbraw/zinc/35/44/83/222354483.db2.gz	RSZYPKWYLIVZKI-SSDOTTSWSA-N	0	1	352.210	-0.924	10	0		FBAEMN
CN1CCN(c2ccc(CNC(=O)NC[C@@H]3CN(C)CCO3)cn2)CC1	ZINC000104780496	243137401	/nfs/dbraw/zinc/13/74/01/243137401.db2.gz	PNICWWZMKIPCJC-MRXNPFEDSA-N	0	1	362.478	-0.037	10	0		FBAEMN
CN1CCN(c2ccc(CNC(=O)NC[C@H]3CN(C)CCO3)cn2)CC1	ZINC000104780497	243137436	/nfs/dbraw/zinc/13/74/36/243137436.db2.gz	PNICWWZMKIPCJC-INIZCTEOSA-N	0	1	362.478	-0.037	10	0		FBAEMN
CN1CCN(c2cc(CNC(=O)NC[C@@H]3CN(C)CCO3)ccn2)CC1	ZINC000104783742	243136110	/nfs/dbraw/zinc/13/61/10/243136110.db2.gz	ISIFXAMLWDPEPO-MRXNPFEDSA-N	0	1	362.478	-0.037	10	0		FBAEMN
CN1CCN(c2cc(CNC(=O)NC[C@H]3CN(C)CCO3)ccn2)CC1	ZINC000104783748	243135343	/nfs/dbraw/zinc/13/53/43/243135343.db2.gz	ISIFXAMLWDPEPO-INIZCTEOSA-N	0	1	362.478	-0.037	10	0		FBAEMN
CN1CCN(c2ncccc2CNC(=O)NC[C@@H]2CN(C)CCO2)CC1	ZINC000104792606	243135705	/nfs/dbraw/zinc/13/57/05/243135705.db2.gz	IBNCGZPXOYGHER-MRXNPFEDSA-N	0	1	362.478	-0.037	10	0		FBAEMN
CN1CCN(c2ncccc2CNC(=O)NC[C@H]2CN(C)CCO2)CC1	ZINC000104792608	243139244	/nfs/dbraw/zinc/13/92/44/243139244.db2.gz	IBNCGZPXOYGHER-INIZCTEOSA-N	0	1	362.478	-0.037	10	0		FBAEMN
CNC(=O)C1(C(=O)N2CCN(C[C@@H]3CN(C(C)C)CCO3)CC2)CC1	ZINC000106024727	243140169	/nfs/dbraw/zinc/14/01/69/243140169.db2.gz	SRHVVIPEQQIZCD-OAHLLOKOSA-N	0	1	352.479	-0.234	10	0		FBAEMN
CNC(=O)C1(C(=O)N2CCN(C[C@H]3CN(C(C)C)CCO3)CC2)CC1	ZINC000106024733	243143645	/nfs/dbraw/zinc/14/36/45/243143645.db2.gz	SRHVVIPEQQIZCD-HNNXBMFYSA-N	0	1	352.479	-0.234	10	0		FBAEMN
C[C@@H](O)CN1CCN(CC(=O)NCC(C)(C)N2CCOCC2)C[C@H]1C	ZINC000106097650	483852979	/nfs/dbraw/zinc/85/29/79/483852979.db2.gz	YRQVKTJUHFXKCG-HZPDHXFCSA-N	0	1	356.511	-0.400	10	0		FBAEMN
C[C@@H](O)CN1CCN(CC(=O)NCC(C)(C)N2CCOCC2)C[C@@H]1C	ZINC000106097651	483852935	/nfs/dbraw/zinc/85/29/35/483852935.db2.gz	YRQVKTJUHFXKCG-JKSUJKDBSA-N	0	1	356.511	-0.400	10	0		FBAEMN
CC[C@@H]1CN([C@@H](C)C(=O)N(C)CC(=O)NC2CC2)CCN1C[C@@H](C)O	ZINC000106102344	484496931	/nfs/dbraw/zinc/49/69/31/484496931.db2.gz	GOPMQANPILOTTL-IJEWVQPXSA-N	0	1	354.495	-0.111	10	0		FBAEMN
CC[C@@H]1CN(CC(=O)NCCCN2CCCC2=O)CCN1C[C@@H](C)O	ZINC000106103594	483884447	/nfs/dbraw/zinc/88/44/47/483884447.db2.gz	FDAFFYFDFIHETP-HZPDHXFCSA-N	0	1	354.495	-0.108	10	0		FBAEMN
CC[C@H]1CN(CC(=O)NCCCN2CCCC2=O)CCN1C[C@@H](C)O	ZINC000106103596	483884375	/nfs/dbraw/zinc/88/43/75/483884375.db2.gz	FDAFFYFDFIHETP-CVEARBPZSA-N	0	1	354.495	-0.108	10	0		FBAEMN
COCC[N@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@H]1C	ZINC000106108931	485174679	/nfs/dbraw/zinc/17/46/79/485174679.db2.gz	BMOGPEPJCOOOMV-LLVKDONJSA-N	0	1	350.423	-0.887	10	0		FBAEMN
COCC[N@@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@H]1C	ZINC000106108931	485174674	/nfs/dbraw/zinc/17/46/74/485174674.db2.gz	BMOGPEPJCOOOMV-LLVKDONJSA-N	0	1	350.423	-0.887	10	0		FBAEMN
COCCN1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C[C@H]1C	ZINC000106108931	485174669	/nfs/dbraw/zinc/17/46/69/485174669.db2.gz	BMOGPEPJCOOOMV-LLVKDONJSA-N	0	1	350.423	-0.887	10	0		FBAEMN
COCC[N@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C	ZINC000106108932	485174452	/nfs/dbraw/zinc/17/44/52/485174452.db2.gz	BMOGPEPJCOOOMV-NSHDSACASA-N	0	1	350.423	-0.887	10	0		FBAEMN
COCC[N@@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C	ZINC000106108932	485174446	/nfs/dbraw/zinc/17/44/46/485174446.db2.gz	BMOGPEPJCOOOMV-NSHDSACASA-N	0	1	350.423	-0.887	10	0		FBAEMN
COCCN1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C	ZINC000106108932	485174443	/nfs/dbraw/zinc/17/44/43/485174443.db2.gz	BMOGPEPJCOOOMV-NSHDSACASA-N	0	1	350.423	-0.887	10	0		FBAEMN
CCOCC[N@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C	ZINC000106111868	485174609	/nfs/dbraw/zinc/17/46/09/485174609.db2.gz	VJGRMWTZWBBSAW-LBPRGKRZSA-N	0	1	364.450	-0.497	10	0		FBAEMN
CCOCC[N@@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C	ZINC000106111868	485174606	/nfs/dbraw/zinc/17/46/06/485174606.db2.gz	VJGRMWTZWBBSAW-LBPRGKRZSA-N	0	1	364.450	-0.497	10	0		FBAEMN
CCOCCN1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C	ZINC000106111868	485174602	/nfs/dbraw/zinc/17/46/02/485174602.db2.gz	VJGRMWTZWBBSAW-LBPRGKRZSA-N	0	1	364.450	-0.497	10	0		FBAEMN
CC[C@@H]1CN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CCN1CCOC	ZINC000106115114	243143568	/nfs/dbraw/zinc/14/35/68/243143568.db2.gz	BDQPODQUSRBMER-GFCCVEGCSA-N	0	1	364.450	-0.497	10	0		FBAEMN
CC[C@H]1CN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CCN1CCOC	ZINC000106115115	243140113	/nfs/dbraw/zinc/14/01/13/243140113.db2.gz	BDQPODQUSRBMER-LBPRGKRZSA-N	0	1	364.450	-0.497	10	0		FBAEMN
CC(C)N1CCO[C@H](CN2CCN(CC(=O)N3CCOCC3)CC2)C1	ZINC000106122273	243142699	/nfs/dbraw/zinc/14/26/99/243142699.db2.gz	OXEZKUUAGPJEIE-QGZVFWFLSA-N	0	1	354.495	-0.428	10	0		FBAEMN
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