smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCC#N)c1ccc(-c2c(CN)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000019419535	522673613	/nfs/dbraw/zinc/67/36/13/522673613.db2.gz	YGZAJWLMLJCMAR-UHFFFAOYSA-N	0	3	393.451	0.690	40	30		GCEBHN
Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1	ZINC000070647144	525678797	/nfs/dbraw/zinc/67/87/97/525678797.db2.gz	LDXYBEHACFJIEL-HNNXBMFYSA-N	0	3	383.456	0.650	40	30	investigational	GCEBHN
O=C(CO)C(=O)C1=C(NNc2ccccc2[N+](=O)[O-])C(O)N(c2ccccc2)N1	ZINC000016488455	570926005	/nfs/dbraw/zinc/92/60/05/570926005.db2.gz	IWCFLPVQGDNTDH-IOXXGGNPSA-N	0	3	399.363	0.480	40	30		GCEBHN
O=C(CO)C(=O)C1=C(NNc2ccccc2[N+](=O)[O-])C(O)N(c2ccccc2)N1	ZINC000016488447	570925931	/nfs/dbraw/zinc/92/59/31/570925931.db2.gz	IWCFLPVQGDNTDH-FOZGOHDBSA-N	0	3	399.363	0.480	40	30		GCEBHN
O=C(CO)C(=O)C1=C(NNc2ccccc2[N+](=O)[O-])C(O)N(c2ccccc2)N1	ZINC000016488450	570926053	/nfs/dbraw/zinc/92/60/53/570926053.db2.gz	IWCFLPVQGDNTDH-CJVGJLNUSA-N	0	3	399.363	0.480	40	30		GCEBHN
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(O)cc2)N1C	ZINC000022922443	291098603	/nfs/dbraw/zinc/09/86/03/291098603.db2.gz	OMQGMJBFGSYQQI-HQRMLTQVSA-N	0	3	384.480	0.295	40	30	biogenic,in-vitro	GCEBHN
CCN1CCC[C@H]1CN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1	ZINC000040387180	570741959	/nfs/dbraw/zinc/74/19/59/570741959.db2.gz	RQWPWYXKRHKCQM-AWEZNQCLSA-N	0	3	381.502	0.634	40	30		GCEBHN
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)N1C	ZINC000022923434	291098546	/nfs/dbraw/zinc/09/85/46/291098546.db2.gz	UACNCVARFPNXQI-NSHGMRRFSA-N	0	3	386.471	0.728	40	30	biogenic,in-vitro	GCEBHN
CCN1CCC[C@@H]1CN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1	ZINC000040387178	521632794	/nfs/dbraw/zinc/63/27/94/521632794.db2.gz	RQWPWYXKRHKCQM-CQSZACIVSA-N	0	3	381.502	0.634	40	30		GCEBHN
CC1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3cccc(C#N)c3)[C@H]2O)CC1	ZINC000514288655	560034367	/nfs/dbraw/zinc/03/43/67/560034367.db2.gz	JWDQPFMGSTWJPW-OKZBNKHCSA-N	0	3	379.482	0.697	40	30	biogenic,in-vitro	GCEBHN
CN(C)CCN1CC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	ZINC000096202833	1199898385	/nfs/dbraw/zinc/89/83/85/1199898385.db2.gz	JPFNDOAOWIZGPG-UHFFFAOYSA-N	0	3	376.482	0.733	40	30		GCEBHN
O=C(CO)C(=O)C1=C(NNc2ccccc2[N+](=O)[O-])C(O)N(c2ccccc2)N1	ZINC000016488461	570925916	/nfs/dbraw/zinc/92/59/16/570925916.db2.gz	IWCFLPVQGDNTDH-ZFTDJGEASA-N	0	3	399.363	0.480	40	30		GCEBHN
C#CCNC(=O)[C@H]1O[C@H](CCN2CCN(Cc3ccccc3)CC2)CC[C@@H]1O	ZINC000030879142	560090034	/nfs/dbraw/zinc/09/00/34/560090034.db2.gz	WNNKOFDXHKQZFB-ACRUOGEOSA-N	0	3	385.508	0.852	40	30	biogenic,in-vitro	GCEBHN
CN1CCC(N=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1	ZINC000008091679	570522011	/nfs/dbraw/zinc/52/20/11/570522011.db2.gz	GEHKAVNLXLCQCL-UHFFFAOYSA-N	0	3	376.465	0.038	40	30		GCEBHN
C=C1C[C@]23C[C@H]4[C@@H]5[C@]6(C)CN4[C@@H]4[C@@]2(O)[C@@H](O)[C@H]1[C@@H](O)[C@H]3[C@]54C[C@@H](OC(C)=O)C6	ZINC000085902259	212150012	/nfs/dbraw/zinc/15/00/12/212150012.db2.gz	XGTNTUKODZZCGL-FARGTZJHSA-N	0	3	387.476	0.450	40	30		GCEBHN
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C)cc2)N1C	ZINC000022923460	291098588	/nfs/dbraw/zinc/09/85/88/291098588.db2.gz	HOADLWZAKRJASE-ZVDOUQERSA-N	0	3	382.508	0.898	40	30	biogenic,in-vitro	GCEBHN