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](CNC(=O)N[C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329137168	378461640	/nfs/dbraw/zinc/46/16/40/378461640.db2.gz	RHWHPHMWEPACQK-GRYCIOLGSA-N	0	3	310.358	-0.948	10	30		DBEEHN
CCCN1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	ZINC000074258509	382327679	/nfs/dbraw/zinc/32/76/79/382327679.db2.gz	PQJMZORVBWZENY-UHFFFAOYSA-N	0	3	305.382	-0.122	10	30		DBEEHN
CN(C)C[C@H]1CN(CC(=O)N(CCC#N)CCC#N)CCO1	ZINC000130274971	393512287	/nfs/dbraw/zinc/51/22/87/393512287.db2.gz	KRSGESABWZDUOX-AWEZNQCLSA-N	0	3	307.398	-0.095	10	30		DBEEHN
CN1CCC[C@H]1CNC(=O)N1CC[C@]2(C1)NC(=O)N(C)C2=O	ZINC000329236139	378467928	/nfs/dbraw/zinc/46/79/28/378467928.db2.gz	JGKWEOIFDSNABH-IINYFYTJSA-N	0	3	309.370	-0.175	10	30		DBEEHN
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCO[C@H](CN(C)C)C1	ZINC000369225871	533396738	/nfs/dbraw/zinc/39/67/38/533396738.db2.gz	RDZRTZFJYLBWKC-NWDGAFQWSA-N	0	3	304.416	-0.272	10	30		DBEEHN
COCCN1CCC[C@@H]1CNC(=O)N1CCO[C@@H](CO)C1	ZINC000330247601	336129396	/nfs/dbraw/zinc/12/93/96/336129396.db2.gz	LUTKZPWHHHWTPW-CHWSQXEVSA-N	0	3	301.387	-0.296	10	30		DBEEHN
C[C@H](O)CN1CCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1	ZINC000329251488	544477428	/nfs/dbraw/zinc/47/74/28/544477428.db2.gz	BKYRBGDLARTUAO-RWMBFGLXSA-N	0	3	324.385	-0.870	10	30		DBEEHN
C=CCNC(=S)NCCNCCN[C@H]1CCS(=O)(=O)C1	ZINC000022860411	182337469	/nfs/dbraw/zinc/33/74/69/182337469.db2.gz	NFHOCQQJKHZUFN-NSHDSACASA-N	0	3	320.484	-0.997	10	30		DBEEHN
O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CCN(C2CC2)CC1	ZINC000329391935	378481099	/nfs/dbraw/zinc/48/10/99/378481099.db2.gz	TUFBRSMBFKDLCV-QWHCGFSZSA-N	0	3	306.370	-0.088	10	30		DBEEHN
C[C@@H](O)CN1CCN(C(=O)N[C@H]2CCc3ncnn3C2)CC1	ZINC000329410094	378481429	/nfs/dbraw/zinc/48/14/29/378481429.db2.gz	AIQZSSBFUNGJLF-NEPJUHHUSA-N	0	3	308.386	-0.495	10	30		DBEEHN
CCCCCCCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000101554697	381342876	/nfs/dbraw/zinc/34/28/76/381342876.db2.gz	VZSLDWKNYXFVNT-JYBHGSPCSA-N	0	3	305.415	-0.487	10	30		DBEEHN
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H](CN(C)C)C1	ZINC000370193825	237305979	/nfs/dbraw/zinc/30/59/79/237305979.db2.gz	LRCQKWVWUUJPOR-RYUDHWBXSA-N	0	3	304.416	-0.415	10	30		DBEEHN
CN(C)C[C@H]1CN(S(=O)(=O)c2ccc(C#N)nc2)CCO1	ZINC000116900215	382559095	/nfs/dbraw/zinc/55/90/95/382559095.db2.gz	MEJHFKMFJFVGCW-LBPRGKRZSA-N	0	3	310.379	-0.096	10	30		DBEEHN
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H](N)C3	ZINC000026574766	374411518	/nfs/dbraw/zinc/41/15/18/374411518.db2.gz	SMCLMIIQNWUTHU-LURJTMIESA-N	0	3	304.306	-0.422	10	30		DBEEHN
CO[C@H]1C[C@@H](CN(C)C(=O)CNc2ccc(C#N)cn2)N(C)C1	ZINC000348704760	412422089	/nfs/dbraw/zinc/42/20/89/412422089.db2.gz	QOXVXMMWZKOUGS-KBPBESRZSA-N	0	3	317.393	0.543	10	30		DBEEHN
C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@@H](CN(C)C)C1	ZINC000370193816	534290377	/nfs/dbraw/zinc/29/03/77/534290377.db2.gz	LRCQKWVWUUJPOR-NEPJUHHUSA-N	0	3	304.416	-0.415	10	30		DBEEHN
CN(CCC#N)C(=O)CCN1C[C@@H](O)[C@H](Oc2cnn(C)c2)C1	ZINC000599506285	376311028	/nfs/dbraw/zinc/31/10/28/376311028.db2.gz	FQACIJZLBYYNIL-ZIAGYGMSSA-N	0	3	321.381	-0.394	10	30		DBEEHN
CN(C)C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)nc2)CCO1	ZINC000116900214	382559485	/nfs/dbraw/zinc/55/94/85/382559485.db2.gz	MEJHFKMFJFVGCW-GFCCVEGCSA-N	0	3	310.379	-0.096	10	30		DBEEHN
CC(=O)Nc1ccc(OC(=O)CNC(=O)[C@@H](N)CS)cc1	ZINC000096341966	277079841	/nfs/dbraw/zinc/07/98/41/277079841.db2.gz	HSOMWEKPWILSTJ-NSHDSACASA-N	0	3	311.363	-0.076	10	30		DBEEHN
C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@@H](CN(C)C)C1	ZINC000369225870	237299018	/nfs/dbraw/zinc/29/90/18/237299018.db2.gz	RDZRTZFJYLBWKC-NEPJUHHUSA-N	0	3	304.416	-0.272	10	30		DBEEHN
C[C@H](C#N)CN(C)S(=O)(=O)N1CCO[C@H](CN(C)C)C1	ZINC000370193826	237304087	/nfs/dbraw/zinc/30/40/87/237304087.db2.gz	LRCQKWVWUUJPOR-VXGBXAGGSA-N	0	3	304.416	-0.415	10	30		DBEEHN
CN1CCN(Nc2ncnc(N(CC#N)CC#N)c2N)CC1	ZINC000040736534	183126290	/nfs/dbraw/zinc/12/62/90/183126290.db2.gz	SVPXQUYIQGCZIZ-UHFFFAOYSA-N	0	3	301.358	-0.513	10	30		DBEEHN
CN(C)C[C@@H]1CN(CC(=O)N(CCC#N)CCC#N)CCO1	ZINC000130274778	393512476	/nfs/dbraw/zinc/51/24/76/393512476.db2.gz	KRSGESABWZDUOX-CQSZACIVSA-N	0	3	307.398	-0.095	10	30		DBEEHN
CN1CCC(O)(CNC(=O)NC[C@H]2CN(C)CCO2)CC1	ZINC000329569217	544484102	/nfs/dbraw/zinc/48/41/02/544484102.db2.gz	LVZFOKJYIRYOKZ-LBPRGKRZSA-N	0	3	300.403	-0.723	10	30		DBEEHN
C=CCN1CCC(NC(=O)N2CC(NC(=O)COC)C2)CC1	ZINC000185386753	335132488	/nfs/dbraw/zinc/13/24/88/335132488.db2.gz	USDQSCJMERNZKG-UHFFFAOYSA-N	0	3	310.398	-0.207	10	30		DBEEHN
CN1CCN(C)[C@@H](CNC(=O)N2CCC[C@H]2Cn2ccnn2)C1	ZINC000329062711	378456200	/nfs/dbraw/zinc/45/62/00/378456200.db2.gz	NYUAYEQYGRYOTG-KBPBESRZSA-N	0	3	321.429	-0.098	10	30		DBEEHN
CN1CCN(C)[C@@H](C[NH+]=C([O-])N2CCC[C@H]2Cn2ccnn2)C1	ZINC000329062711	378456204	/nfs/dbraw/zinc/45/62/04/378456204.db2.gz	NYUAYEQYGRYOTG-KBPBESRZSA-N	0	3	321.429	-0.098	10	30		DBEEHN
CN1CCO[C@@H](CNC(=O)N[C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329137169	378462703	/nfs/dbraw/zinc/46/27/03/378462703.db2.gz	RHWHPHMWEPACQK-SDDRHHMPSA-N	0	3	310.358	-0.948	10	30		DBEEHN
Cn1c(=O)c(C#N)c(N2CCCN(C3CC3)CC2)n(C)c1=O	ZINC000057857724	382406921	/nfs/dbraw/zinc/40/69/21/382406921.db2.gz	PMVINARXLUNARR-UHFFFAOYSA-N	0	3	303.366	-0.370	10	30		DBEEHN
CN(C)C[C@@H]1CN(C(=O)NCCN2CCNC(=O)C2)CCO1	ZINC000329699009	336053046	/nfs/dbraw/zinc/05/30/46/336053046.db2.gz	FYHDVADVYLBKRI-GFCCVEGCSA-N	0	3	313.402	-0.565	10	30		DBEEHN
CN1C[C@@H](NC(=O)NCC2CCN(CCO)CC2)CCC1=O	ZINC000329827200	336086836	/nfs/dbraw/zinc/08/68/36/336086836.db2.gz	ISQJEAHBNHXEKS-ZDUSSCGKSA-N	0	3	312.414	-0.185	10	30		DBEEHN
CN1CCC[C@@H]1CNC(=O)N1CC[C@]2(C1)NC(=O)N(C)C2=O	ZINC000329236140	378466968	/nfs/dbraw/zinc/46/69/68/378466968.db2.gz	JGKWEOIFDSNABH-QMTHXVAHSA-N	0	3	309.370	-0.175	10	30		DBEEHN
COCCN1CCC[C@@H]1CNC(=O)N1CCO[C@H](CO)C1	ZINC000330247602	336129528	/nfs/dbraw/zinc/12/95/28/336129528.db2.gz	LUTKZPWHHHWTPW-OLZOCXBDSA-N	0	3	301.387	-0.296	10	30		DBEEHN
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCO[C@H](CN(C)C)C1	ZINC000370193823	237305729	/nfs/dbraw/zinc/30/57/29/237305729.db2.gz	LRCQKWVWUUJPOR-NWDGAFQWSA-N	0	3	304.416	-0.415	10	30		DBEEHN
CCN1CCC[C@@H]1CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	ZINC000301482536	376195703	/nfs/dbraw/zinc/19/57/03/376195703.db2.gz	TVZRUNRQZOEPNU-LLVKDONJSA-N	0	3	305.382	-0.124	10	30		DBEEHN
C[C@@H](O)CN1CCN(C(=O)N[C@@H]2CCc3ncnn3C2)CC1	ZINC000329410096	378481752	/nfs/dbraw/zinc/48/17/52/378481752.db2.gz	AIQZSSBFUNGJLF-VXGBXAGGSA-N	0	3	308.386	-0.495	10	30		DBEEHN
CN1CCC(O)(CNC(=O)NC[C@@H]2CN(C)CCO2)CC1	ZINC000329569215	544484193	/nfs/dbraw/zinc/48/41/93/544484193.db2.gz	LVZFOKJYIRYOKZ-GFCCVEGCSA-N	0	3	300.403	-0.723	10	30		DBEEHN
CN(C)C[C@H]1CN(C(=O)NCCN2CCNC(=O)C2)CCO1	ZINC000329699010	336053071	/nfs/dbraw/zinc/05/30/71/336053071.db2.gz	FYHDVADVYLBKRI-LBPRGKRZSA-N	0	3	313.402	-0.565	10	30		DBEEHN
CN1C[C@H](NC(=O)NCC2CCN(CCO)CC2)CCC1=O	ZINC000329827199	336086918	/nfs/dbraw/zinc/08/69/18/336086918.db2.gz	ISQJEAHBNHXEKS-CYBMUJFWSA-N	0	3	312.414	-0.185	10	30		DBEEHN
C#CCOCCOCCN(CCO)CCOCCOCC#C	ZINC000616568062	375645913	/nfs/dbraw/zinc/64/59/13/375645913.db2.gz	CFAWPKGCJLYIOW-UHFFFAOYSA-N	0	3	313.394	-0.387	10	30		DBEEHN
C#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N2CCOCC2)O1	ZINC000030878796	275380815	/nfs/dbraw/zinc/38/08/15/275380815.db2.gz	MMADWXLPOOFAOM-KKUMJFAQSA-N	0	3	310.394	-0.291	10	30		DBEEHN
CO[C@H]1C[C@@H](CN(C)C(=O)NC[C@@H]2CN(C)CCO2)N(C)C1	ZINC000329129467	378460045	/nfs/dbraw/zinc/46/00/45/378460045.db2.gz	NUSSWKBNDHQVHS-MELADBBJSA-N	0	3	314.430	-0.118	10	30		DBEEHN
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)C3	ZINC000026574764	379699524	/nfs/dbraw/zinc/69/95/24/379699524.db2.gz	SMCLMIIQNWUTHU-ZCFIWIBFSA-N	0	3	304.306	-0.422	10	30	in-vitro	DBEEHN
CN(C)C[C@@H]1CN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CCO1	ZINC000329370536	335968863	/nfs/dbraw/zinc/96/88/63/335968863.db2.gz	ISSZQMBYZWORHH-FRRDWIJNSA-N	0	3	324.385	-0.606	10	30		DBEEHN
CN(CC(=O)NCC#N)C1CCN(CCn2cccn2)CC1	ZINC000108867571	392800672	/nfs/dbraw/zinc/80/06/72/392800672.db2.gz	ITBJRWGIDITFBJ-UHFFFAOYSA-N	0	3	304.398	-0.081	10	30		DBEEHN
C=CCNC(=S)NCCNCCN[C@@H]1CCS(=O)(=O)C1	ZINC000022860409	374301119	/nfs/dbraw/zinc/30/11/19/374301119.db2.gz	NFHOCQQJKHZUFN-LLVKDONJSA-N	0	3	320.484	-0.997	10	30		DBEEHN
CO[C@H]1C[C@@H](CN(C)C(=O)NC[C@H]2CN(C)CCO2)N(C)C1	ZINC000329129466	378460602	/nfs/dbraw/zinc/46/06/02/378460602.db2.gz	NUSSWKBNDHQVHS-IHRRRGAJSA-N	0	3	314.430	-0.118	10	30		DBEEHN
CCN1CCC[C@H]1CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	ZINC000301482537	521653981	/nfs/dbraw/zinc/65/39/81/521653981.db2.gz	TVZRUNRQZOEPNU-NSHDSACASA-N	0	3	305.382	-0.124	10	30		DBEEHN
C[C@H](CC#N)N(C)S(=O)(=O)N1CCO[C@H](CN(C)C)C1	ZINC000369225873	237302653	/nfs/dbraw/zinc/30/26/53/237302653.db2.gz	RDZRTZFJYLBWKC-VXGBXAGGSA-N	0	3	304.416	-0.272	10	30		DBEEHN
CN1CCN(C)[C@H](CNC(=O)N2CCC[C@H]2Cn2ccnn2)C1	ZINC000329062713	378455887	/nfs/dbraw/zinc/45/58/87/378455887.db2.gz	NYUAYEQYGRYOTG-UONOGXRCSA-N	0	3	321.429	-0.098	10	30		DBEEHN
CN1CCN(C)[C@H](C[NH+]=C([O-])N2CCC[C@H]2Cn2ccnn2)C1	ZINC000329062713	378455895	/nfs/dbraw/zinc/45/58/95/378455895.db2.gz	NYUAYEQYGRYOTG-UONOGXRCSA-N	0	3	321.429	-0.098	10	30		DBEEHN
CCCCCCCCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000101345277	381104587	/nfs/dbraw/zinc/10/45/87/381104587.db2.gz	VRJPTDKBAXVMJT-KUNQJQEJSA-N	0	3	319.442	-0.097	10	30		DBEEHN
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCO[C@@H](CN(C)C)C1	ZINC000369225872	533396307	/nfs/dbraw/zinc/39/63/07/533396307.db2.gz	RDZRTZFJYLBWKC-RYUDHWBXSA-N	0	3	304.416	-0.272	10	30		DBEEHN
CN(C)C[C@H]1CN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CCO1	ZINC000329370537	335968828	/nfs/dbraw/zinc/96/88/28/335968828.db2.gz	ISSZQMBYZWORHH-RWMBFGLXSA-N	0	3	324.385	-0.606	10	30		DBEEHN