smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCO[C@H](C[NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329137168	378461608	/nfs/dbraw/zinc/46/16/08/378461608.db2.gz	RHWHPHMWEPACQK-GRYCIOLGSA-N	0	1	310.358	-0.948	10	30		DBEEMN
O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CCN2C(=O)NC[C@H]2C1	ZINC000329511486	378488208	/nfs/dbraw/zinc/48/82/08/378488208.db2.gz	NCHWFQDAAWZTJY-GARJFASQSA-N	0	1	321.341	-0.954	10	30		DBEEMN
C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@H]21	ZINC000408026560	298275631	/nfs/dbraw/zinc/27/56/31/298275631.db2.gz	FOMSOGRJESBBQI-JHJVBQTASA-N	0	1	316.427	-0.130	10	30		DBEEMN
CC(C)CN1CCO[C@H](CNC(=O)N2CCO[C@H](CO)C2)C1	ZINC000330242522	336128782	/nfs/dbraw/zinc/12/87/82/336128782.db2.gz	CFGPLWMXTDZUGL-KGLIPLIRSA-N	0	1	315.414	-0.050	10	30		DBEEMN
[O-]C(N[C@H]1COC[C@H]1n1ccnn1)=[NH+]C[C@]1(O)CCSC1	ZINC000329391425	378481894	/nfs/dbraw/zinc/48/18/94/378481894.db2.gz	STCIXAAPITXIAW-HOSYDEDBSA-N	0	1	313.383	-0.410	10	30		DBEEMN
O=C(NC[C@@H]1COCCO1)N1CCO[C@@H](Cn2cccn2)C1	ZINC000329447498	378485207	/nfs/dbraw/zinc/48/52/07/378485207.db2.gz	MEYNKYPAQWMDKI-CHWSQXEVSA-N	0	1	310.354	-0.087	10	30		DBEEMN
Cc1nc2n(n1)C[C@@H]([NH+]=C([O-])N1CCN(C[C@@H](C)O)CC1)CC2	ZINC000329464987	378486977	/nfs/dbraw/zinc/48/69/77/378486977.db2.gz	VGMWSTOVIIAXPZ-YPMHNXCESA-N	0	1	322.413	-0.186	10	30		DBEEMN
Cc1nc2n(n1)C[C@@H](NC(=O)N1CCN(C[C@@H](C)O)CC1)CC2	ZINC000329464987	378486980	/nfs/dbraw/zinc/48/69/80/378486980.db2.gz	VGMWSTOVIIAXPZ-YPMHNXCESA-N	0	1	322.413	-0.186	10	30		DBEEMN
Cn1c(=O)c(C#N)c(N2CCCC[C@@H]2c2nnc[nH]2)n(C)c1=O	ZINC000179996194	379744198	/nfs/dbraw/zinc/74/41/98/379744198.db2.gz	XNYHSKNOPQOVDL-SNVBAGLBSA-N	0	1	315.337	-0.195	10	30		DBEEMN
C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@H]2CCN(C)C[C@@H]21	ZINC000408026555	411709523	/nfs/dbraw/zinc/70/95/23/411709523.db2.gz	FOMSOGRJESBBQI-AGIUHOORSA-N	0	1	316.427	-0.130	10	30		DBEEMN
C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@H]2CCN(C)C[C@@H]21	ZINC000408027513	278132583	/nfs/dbraw/zinc/13/25/83/278132583.db2.gz	LTHKKSSATUCTJK-AGIUHOORSA-N	0	1	316.427	-0.272	10	30		DBEEMN
CC(C)CN1CCO[C@H](CNC(=O)N2CCO[C@@H](CO)C2)C1	ZINC000330242523	336128735	/nfs/dbraw/zinc/12/87/35/336128735.db2.gz	CFGPLWMXTDZUGL-ZIAGYGMSSA-N	0	1	315.414	-0.050	10	30		DBEEMN
C#CCNC(=O)c1ccc(N2C[C@H]3OCCN(C)[C@H]3C2)nc1	ZINC000153149529	375003428	/nfs/dbraw/zinc/00/34/28/375003428.db2.gz	LWJWHFKABNYUHS-UONOGXRCSA-N	0	1	300.362	-0.036	10	30		DBEEMN
CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)NC[C@@H]2CN(C)CCO2)C1	ZINC000329111432	378460515	/nfs/dbraw/zinc/46/05/15/378460515.db2.gz	GTDJOUBKVYVTKS-UTUOFQBUSA-N	0	1	324.385	-0.189	10	30		DBEEMN
C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21	ZINC000408027514	392687721	/nfs/dbraw/zinc/68/77/21/392687721.db2.gz	LTHKKSSATUCTJK-FRRDWIJNSA-N	0	1	316.427	-0.272	10	30		DBEEMN
C[C@H](O)CN1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1	ZINC000329251488	544477424	/nfs/dbraw/zinc/47/74/24/544477424.db2.gz	BKYRBGDLARTUAO-RWMBFGLXSA-N	0	1	324.385	-0.870	10	30		DBEEMN
C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@H]2CCN(C)C[C@H]21	ZINC000408026563	298276067	/nfs/dbraw/zinc/27/60/67/298276067.db2.gz	FOMSOGRJESBBQI-UPJWGTAASA-N	0	1	316.427	-0.130	10	30		DBEEMN
CN1CCO[C@@H](C[NH+]=C([O-])N2CCC[C@H]2Cn2ccnn2)C1	ZINC000329114801	378459408	/nfs/dbraw/zinc/45/94/08/378459408.db2.gz	HXTFWDFEJRYNEI-STQMWFEESA-N	0	1	308.386	-0.013	10	30		DBEEMN
CN1C[C@@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)CCC1=O	ZINC000329138187	378462514	/nfs/dbraw/zinc/46/25/14/378462514.db2.gz	RTTIXNNADNROLD-GARJFASQSA-N	0	1	308.342	-0.658	10	30		DBEEMN
[O-]C(=[NH+][C@H]1COC[C@H]1n1ccnn1)N1CCN(C2CC2)CC1	ZINC000329391935	378481093	/nfs/dbraw/zinc/48/10/93/378481093.db2.gz	TUFBRSMBFKDLCV-QWHCGFSZSA-N	0	1	306.370	-0.088	10	30		DBEEMN
C[C@@H](O)CN1CCN(C([O-])=[NH+][C@H]2CCc3ncnn3C2)CC1	ZINC000329410094	378481424	/nfs/dbraw/zinc/48/14/24/378481424.db2.gz	AIQZSSBFUNGJLF-NEPJUHHUSA-N	0	1	308.386	-0.495	10	30		DBEEMN
O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CCN2C(=O)NC[C@@H]2C1	ZINC000329511488	378487702	/nfs/dbraw/zinc/48/77/02/378487702.db2.gz	NCHWFQDAAWZTJY-OUAUKWLOSA-N	0	1	321.341	-0.954	10	30		DBEEMN
O=C(CCNC(=O)N1CCn2ccnc2C1)N1CCOCC1	ZINC000329819822	336085751	/nfs/dbraw/zinc/08/57/51/336085751.db2.gz	GOXISKHOECRKJS-UHFFFAOYSA-N	0	1	307.354	-0.138	10	30		DBEEMN
C[C@H]1CN(C2CCN(C(=O)NCc3nnn(C)n3)CC2)CCO1	ZINC000330302880	336145922	/nfs/dbraw/zinc/14/59/22/336145922.db2.gz	JQFZFKTVCNCQDR-NSHDSACASA-N	0	1	323.401	-0.191	10	30		DBEEMN
C=CCNC(=O)NC(=O)[C@H](C)N1CCN(C[C@H](O)CC)CC1	ZINC000174076660	526609175	/nfs/dbraw/zinc/60/91/75/526609175.db2.gz	LFBNSVQBBXMFAQ-QWHCGFSZSA-N	0	1	312.414	-0.225	10	30		DBEEMN
C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@H]21	ZINC000408027515	374689603	/nfs/dbraw/zinc/68/96/03/374689603.db2.gz	LTHKKSSATUCTJK-JHJVBQTASA-N	0	1	316.427	-0.272	10	30		DBEEMN
Cn1c(=O)c(C#N)c(N2CCCC[C@H]2c2nnc[nH]2)n(C)c1=O	ZINC000179996212	379745426	/nfs/dbraw/zinc/74/54/26/379745426.db2.gz	XNYHSKNOPQOVDL-JTQLQIEISA-N	0	1	315.337	-0.195	10	30		DBEEMN
Cc1nnc2n1C[C@H](C[NH+]=C([O-])NC[C@@H]1CN(C)CCO1)CC2	ZINC000329681477	336043698	/nfs/dbraw/zinc/04/36/98/336043698.db2.gz	YFXAGJJDCNPLGQ-QWHCGFSZSA-N	0	1	322.413	-0.017	10	30		DBEEMN
Cc1nnc2n1C[C@H](CNC([O-])=[NH+]C[C@@H]1CN(C)CCO1)CC2	ZINC000329681477	336043699	/nfs/dbraw/zinc/04/36/99/336043699.db2.gz	YFXAGJJDCNPLGQ-QWHCGFSZSA-N	0	1	322.413	-0.017	10	30		DBEEMN
Cc1nnc2n1C[C@H](C[NH+]=C([O-])NC[C@H]1CN(C)CCO1)CC2	ZINC000329681478	336043655	/nfs/dbraw/zinc/04/36/55/336043655.db2.gz	YFXAGJJDCNPLGQ-STQMWFEESA-N	0	1	322.413	-0.017	10	30		DBEEMN
Cc1nnc2n1C[C@H](CNC([O-])=[NH+]C[C@H]1CN(C)CCO1)CC2	ZINC000329681478	336043656	/nfs/dbraw/zinc/04/36/56/336043656.db2.gz	YFXAGJJDCNPLGQ-STQMWFEESA-N	0	1	322.413	-0.017	10	30		DBEEMN
O=C(NC[C@@H]1COCCO1)N1CCO[C@H](Cn2cccn2)C1	ZINC000329447501	378484860	/nfs/dbraw/zinc/48/48/60/378484860.db2.gz	MEYNKYPAQWMDKI-OLZOCXBDSA-N	0	1	310.354	-0.087	10	30		DBEEMN
Cc1cc(C(=O)N2CC[C@@]3(C2)C(=O)N(C)CCN3CC#N)n[nH]1	ZINC000503719028	257208217	/nfs/dbraw/zinc/20/82/17/257208217.db2.gz	KIUJBEKSDMYDRX-OAHLLOKOSA-N	0	1	316.365	-0.524	10	30		DBEEMN
C=CCNC(=O)NC(=O)CN1CCN(C[C@@H](C)O)[C@H](CC)C1	ZINC000105824975	392640952	/nfs/dbraw/zinc/64/09/52/392640952.db2.gz	HWAKWCYNFLVPDH-CHWSQXEVSA-N	0	1	312.414	-0.225	10	30		DBEEMN
CCC(=O)N1CC[C@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329090963	378457659	/nfs/dbraw/zinc/45/76/59/378457659.db2.gz	WSAZZVDQANQOHU-SDDRHHMPSA-N	0	1	322.369	-0.268	10	30		DBEEMN
CN1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCc4ncnn4C3)C[C@H]21	ZINC000329114469	378459682	/nfs/dbraw/zinc/45/96/82/378459682.db2.gz	HSLSVECYJIJHIV-JHJVBQTASA-N	0	1	320.397	-0.088	10	30		DBEEMN
CC(C)N1C[C@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)CC1=O	ZINC000329139530	378461816	/nfs/dbraw/zinc/46/18/16/378461816.db2.gz	SMWCTFPLNYGVEH-GRYCIOLGSA-N	0	1	322.369	-0.269	10	30		DBEEMN
CC(C)N1C[C@@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)CC1=O	ZINC000329139540	378462024	/nfs/dbraw/zinc/46/20/24/378462024.db2.gz	SMWCTFPLNYGVEH-SDDRHHMPSA-N	0	1	322.369	-0.269	10	30		DBEEMN
CC(=O)N1CCCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1	ZINC000329372140	378478779	/nfs/dbraw/zinc/47/87/79/378478779.db2.gz	JFUPCXKUAGAEJL-QWHCGFSZSA-N	0	1	322.369	-0.314	10	30		DBEEMN
C#C[C@@H]1COCCN1C(=O)NC1CC([N@@H+](CC)CC(=O)[O-])C1	ZINC000263483261	393597637	/nfs/dbraw/zinc/59/76/37/393597637.db2.gz	OOWRHNHIJVGJMF-OTTFEQOBSA-N	0	1	309.366	-0.033	10	30		DBEEMN
CN(CC(=O)N1CCOCC1)C(=O)N[C@H]1CCc2ncnn2C1	ZINC000329420776	544481464	/nfs/dbraw/zinc/48/14/64/544481464.db2.gz	HJZTXXJIRWIWEZ-NSHDSACASA-N	0	1	322.369	-0.703	10	30		DBEEMN
C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21	ZINC000408026558	298275642	/nfs/dbraw/zinc/27/56/42/298275642.db2.gz	FOMSOGRJESBBQI-FRRDWIJNSA-N	0	1	316.427	-0.130	10	30		DBEEMN
CCN1CCN([C@@H]2CCN(C(=O)N[C@H]3CC(=O)N(C)C3)C2)CC1	ZINC000330157937	336119070	/nfs/dbraw/zinc/11/90/70/336119070.db2.gz	ZOASQXZGTCYFIF-UONOGXRCSA-N	0	1	323.441	-0.157	10	30		DBEEMN
CN1CCO[C@H](C[NH+]=C([O-])N2CCC[C@H]2Cn2ccnn2)C1	ZINC000329114800	378460244	/nfs/dbraw/zinc/46/02/44/378460244.db2.gz	HXTFWDFEJRYNEI-QWHCGFSZSA-N	0	1	308.386	-0.013	10	30		DBEEMN
CN1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCc4ncnn4C3)C[C@@H]21	ZINC000329114468	378460296	/nfs/dbraw/zinc/46/02/96/378460296.db2.gz	HSLSVECYJIJHIV-FRRDWIJNSA-N	0	1	320.397	-0.088	10	30		DBEEMN
CN1CCO[C@@H](C[NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329137169	378462673	/nfs/dbraw/zinc/46/26/73/378462673.db2.gz	RHWHPHMWEPACQK-SDDRHHMPSA-N	0	1	310.358	-0.948	10	30		DBEEMN
Cc1cnn(CCNC(=O)N2CC[C@@]3(C2)NC(=O)N(C)C3=O)c1	ZINC000329270616	378471595	/nfs/dbraw/zinc/47/15/95/378471595.db2.gz	HNWNHHAOCMMMAS-AWEZNQCLSA-N	0	1	320.353	-0.064	10	30		DBEEMN
C=CCNC(=O)NC(=O)CN1CCN(C[C@H](C)O)[C@@H](CC)C1	ZINC000247095044	380103652	/nfs/dbraw/zinc/10/36/52/380103652.db2.gz	HWAKWCYNFLVPDH-STQMWFEESA-N	0	1	312.414	-0.225	10	30		DBEEMN
C=CCNC(=O)NC(=O)CN1CCN(C[C@@H](C)O)[C@@H](CC)C1	ZINC000105824976	392641007	/nfs/dbraw/zinc/64/10/07/392641007.db2.gz	HWAKWCYNFLVPDH-OLZOCXBDSA-N	0	1	312.414	-0.225	10	30		DBEEMN
O=C(NCCn1cncn1)N1CCO[C@@H](Cn2cccn2)C1	ZINC000329486255	544482260	/nfs/dbraw/zinc/48/22/60/544482260.db2.gz	SXIGIGZZWWSZNA-GFCCVEGCSA-N	0	1	305.342	-0.210	10	30		DBEEMN
CN(CCC#N)S(=O)(=O)N1CCO[C@@H]2CCN(C)C[C@H]21	ZINC000408028636	282397068	/nfs/dbraw/zinc/39/70/68/282397068.db2.gz	QPDRINNOGNMDNJ-VXGBXAGGSA-N	0	1	302.400	-0.518	10	30		DBEEMN
CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)NC[C@H]2CN(C)CCO2)C1	ZINC000329111433	378459527	/nfs/dbraw/zinc/45/95/27/378459527.db2.gz	GTDJOUBKVYVTKS-WOPDTQHZSA-N	0	1	324.385	-0.189	10	30		DBEEMN
[O-]C(N[C@H]1COC[C@H]1n1ccnn1)=[NH+]C[C@@]1(O)CCSC1	ZINC000329391426	378481021	/nfs/dbraw/zinc/48/10/21/378481021.db2.gz	STCIXAAPITXIAW-UMNHJUIQSA-N	0	1	313.383	-0.410	10	30		DBEEMN
Cc1nc2n(n1)C[C@H]([NH+]=C([O-])N1CCN(C[C@@H](C)O)CC1)CC2	ZINC000329464981	378484513	/nfs/dbraw/zinc/48/45/13/378484513.db2.gz	VGMWSTOVIIAXPZ-DGCLKSJQSA-N	0	1	322.413	-0.186	10	30		DBEEMN
Cc1nc2n(n1)C[C@H](NC(=O)N1CCN(C[C@@H](C)O)CC1)CC2	ZINC000329464981	378484520	/nfs/dbraw/zinc/48/45/20/378484520.db2.gz	VGMWSTOVIIAXPZ-DGCLKSJQSA-N	0	1	322.413	-0.186	10	30		DBEEMN
CN1CCN(C)[C@H](CNC(=O)N2CCC[C@](F)(CO)C2)C1	ZINC000329431870	335153267	/nfs/dbraw/zinc/15/32/67/335153267.db2.gz	KLDDRSYDHXPRSA-TZMCWYRMSA-N	0	1	302.394	-0.057	10	30		DBEEMN
O=C1CN(CC[NH+]=C([O-])N[C@H]2CCc3ncnn3C2)CCN1	ZINC000329697615	336053053	/nfs/dbraw/zinc/05/30/53/336053053.db2.gz	FHADCWXNCKXOOO-JTQLQIEISA-N	0	1	307.358	-0.631	10	30		DBEEMN
O=C(NCCN1CCNC(=O)C1)N[C@H]1CCc2ncnn2C1	ZINC000329697615	336053054	/nfs/dbraw/zinc/05/30/54/336053054.db2.gz	FHADCWXNCKXOOO-JTQLQIEISA-N	0	1	307.358	-0.631	10	30		DBEEMN
CCN1CCN([C@@H]2CCN(C(=O)N[C@@H]3CC(=O)N(C)C3)C2)CC1	ZINC000330157938	336119119	/nfs/dbraw/zinc/11/91/19/336119119.db2.gz	ZOASQXZGTCYFIF-ZIAGYGMSSA-N	0	1	323.441	-0.157	10	30		DBEEMN
C#CCNC(=O)c1ccc(N2C[C@@H]3[C@H](C2)OCCN3C)nc1	ZINC000301658702	336321264	/nfs/dbraw/zinc/32/12/64/336321264.db2.gz	LWJWHFKABNYUHS-KGLIPLIRSA-N	0	1	300.362	-0.036	10	30		DBEEMN
C=CCNC(=O)NC(=O)[C@@H](C)N1CCN(C[C@@H](O)CC)CC1	ZINC000174076672	526602218	/nfs/dbraw/zinc/60/22/18/526602218.db2.gz	LFBNSVQBBXMFAQ-OLZOCXBDSA-N	0	1	312.414	-0.225	10	30		DBEEMN
C=CCNC(=O)NC(=O)[C@H](C)N1CCN(C[C@@H](O)CC)CC1	ZINC000174076648	526609386	/nfs/dbraw/zinc/60/93/86/526609386.db2.gz	LFBNSVQBBXMFAQ-STQMWFEESA-N	0	1	312.414	-0.225	10	30		DBEEMN
CCC(=O)N1CC[C@@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329090962	378458442	/nfs/dbraw/zinc/45/84/42/378458442.db2.gz	WSAZZVDQANQOHU-GRYCIOLGSA-N	0	1	322.369	-0.268	10	30		DBEEMN
CN1C[C@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)CCC1=O	ZINC000329138188	378461462	/nfs/dbraw/zinc/46/14/62/378461462.db2.gz	RTTIXNNADNROLD-OUAUKWLOSA-N	0	1	308.342	-0.658	10	30		DBEEMN
C[C@@H](O)CN1CCN(C([O-])=[NH+][C@@H]2CCc3ncnn3C2)CC1	ZINC000329410096	378481748	/nfs/dbraw/zinc/48/17/48/378481748.db2.gz	AIQZSSBFUNGJLF-VXGBXAGGSA-N	0	1	308.386	-0.495	10	30		DBEEMN
C=CCNC(=O)NC(=O)CN1C[C@H](C)[C@H](N2CCOCC2)C1	ZINC000246410652	380093052	/nfs/dbraw/zinc/09/30/52/380093052.db2.gz	JZIGYXUPUXNNHH-QWHCGFSZSA-N	0	1	310.398	-0.349	10	30		DBEEMN
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