smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCN(C)C	ZINC000408708172	526661071	/nfs/dbraw/zinc/66/10/71/526661071.db2.gz	HGHBLQSMTLHUEG-UHFFFAOYSA-N	0	3	318.377	0.219	40	30		DCEBHN
N#C[C@@H]1CCC[C@@H]1NC(=O)Nc1cnc(N2CCNCC2)nc1	ZINC000333262133	283057134	/nfs/dbraw/zinc/05/71/34/283057134.db2.gz	FBICMHMGBSWBQK-AAEUAGOBSA-N	0	3	315.381	0.700	40	30		DCEBHN
CN(/N=C/C=N\N(C)C1=NCCCCN1)C1=NCCCCN1	ZINC000008665446	523769189	/nfs/dbraw/zinc/76/91/89/523769189.db2.gz	BHZASUYVSUNTII-UHWBUFEVSA-N	0	3	306.418	0.300	40	30		DCEBHN
CN(/N=C\C=N/N(C)C1=NCCCCN1)C1=NCCCCN1	ZINC000017253897	395690669	/nfs/dbraw/zinc/69/06/69/395690669.db2.gz	BHZASUYVSUNTII-YZLQMOBTSA-N	0	3	306.418	0.300	40	30		DCEBHN
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	ZINC000014447051	395689463	/nfs/dbraw/zinc/68/94/63/395689463.db2.gz	YYCRAERBSFHMPL-XFKAJCMBSA-N	0	3	313.353	0.824	40	30	biogenic,in-vitro	DCEBHN
C=CCN1C[C@@H]2CN(C(=O)COC)CCC[C@]2(C(=O)OCC)C1	ZINC000096055988	395741743	/nfs/dbraw/zinc/74/17/43/395741743.db2.gz	NAXJVQVRSQNGLO-PBHICJAKSA-N	0	3	324.421	0.923	40	30		DCEBHN
C=CCN1CCN(C)C(=O)[C@]12CCN(Cc1ccccn1)C2	ZINC000096229567	415578147	/nfs/dbraw/zinc/57/81/47/415578147.db2.gz	HBUJRAMCHCFUNB-QGZVFWFLSA-N	0	3	300.406	0.986	40	30		DCEBHN
CCN(CC)C[C@@H]1OC[C@@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O	ZINC000514289351	257216775	/nfs/dbraw/zinc/21/67/75/257216775.db2.gz	RAFNBCSIJSRGQA-OWCLPIDISA-N	0	3	317.389	0.758	40	30	biogenic,in-vitro	DCEBHN
N#C[C@H]1CCC[C@@H]1NC(=O)Nc1cnc(N2CCNCC2)nc1	ZINC000333262136	546075315	/nfs/dbraw/zinc/07/53/15/546075315.db2.gz	FBICMHMGBSWBQK-YPMHNXCESA-N	0	3	315.381	0.700	40	30		DCEBHN
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(O)[C@H](C2)N(C)CC[C@@]314	ZINC000035780661	415190493	/nfs/dbraw/zinc/19/04/93/415190493.db2.gz	YYCRAERBSFHMPL-LIRZEXBASA-N	0	3	313.353	0.824	40	30	biogenic,in-vitro	DCEBHN
CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000043207516	275547083	/nfs/dbraw/zinc/54/70/83/275547083.db2.gz	VQKSCYBKUIDZEI-STQMWFEESA-N	0	3	324.400	0.830	40	30		DCEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccccc1	ZINC000019798486	182150829	/nfs/dbraw/zinc/15/08/29/182150829.db2.gz	QEEVEESGESRIHZ-AWEZNQCLSA-N	0	3	304.346	0.553	40	30		DCEBHN
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@]4(O)[C@@H](C2)N(C)CC[C@]314	ZINC000002040402	395681262	/nfs/dbraw/zinc/68/12/62/395681262.db2.gz	YYCRAERBSFHMPL-QCSYZSNVSA-N	0	3	313.353	0.824	40	30	biogenic,in-vitro	DCEBHN
N#C[C@H]1CCC[C@H]1NC(=O)Nc1cnc(N2CCNCC2)nc1	ZINC000333262134	546075019	/nfs/dbraw/zinc/07/50/19/546075019.db2.gz	FBICMHMGBSWBQK-DGCLKSJQSA-N	0	3	315.381	0.700	40	30		DCEBHN
C=CCN1CCN(C)C(=O)[C@@]12CCN(Cc1ccccn1)C2	ZINC000096229566	395750224	/nfs/dbraw/zinc/75/02/24/395750224.db2.gz	HBUJRAMCHCFUNB-KRWDZBQOSA-N	0	3	300.406	0.986	40	30		DCEBHN
C=CCOC[C@H](O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000005631270	415134393	/nfs/dbraw/zinc/13/43/93/415134393.db2.gz	HETZRKDPACLXIP-RRFJBIMHSA-N	0	3	304.390	0.831	40	30		DCEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccc1	ZINC000019798485	182150799	/nfs/dbraw/zinc/15/07/99/182150799.db2.gz	QEEVEESGESRIHZ-CQSZACIVSA-N	0	3	304.346	0.553	40	30		DCEBHN
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C	ZINC000020503937	415155988	/nfs/dbraw/zinc/15/59/88/415155988.db2.gz	CPBQVTFLENIRBR-HRCADAONSA-N	0	3	306.454	0.969	40	30	biogenic,in-vitro	DCEBHN
CN1CCC(N=Nc2ncc(F)c(N3CCOCC3)n2)CC1	ZINC000008091681	415146351	/nfs/dbraw/zinc/14/63/51/415146351.db2.gz	LTUMBKDMLLQQKO-UHFFFAOYSA-N	0	3	308.361	0.946	40	30		DCEBHN
N=C(N)Nc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1	ZINC000006535424	181352131	/nfs/dbraw/zinc/35/21/31/181352131.db2.gz	JXJBQAMLLCEHTI-UHFFFAOYSA-N	0	3	312.333	0.716	40	30		DCEBHN
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CO)nn1	ZINC000008298144	560108388	/nfs/dbraw/zinc/10/83/88/560108388.db2.gz	OQOLLZOILAKJMR-YUELXQCFSA-N	0	3	319.409	0.125	40	30	biogenic,in-vitro	DCEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(C)cc1	ZINC000019972725	182172481	/nfs/dbraw/zinc/17/24/81/182172481.db2.gz	ROIBJLSJXCGQAO-HNNXBMFYSA-N	0	3	318.373	0.861	40	30		DCEBHN
C=CCOC[C@@H](O)CN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000005631271	415132830	/nfs/dbraw/zinc/13/28/30/415132830.db2.gz	HETZRKDPACLXIP-ZNMIVQPWSA-N	0	3	304.390	0.831	40	30		DCEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1cccc(F)c1	ZINC000022078597	182308577	/nfs/dbraw/zinc/30/85/77/182308577.db2.gz	QDZYQAAKURBFSV-CQSZACIVSA-N	0	3	322.336	0.692	40	30		DCEBHN
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	ZINC000005909803	395682873	/nfs/dbraw/zinc/68/28/73/395682873.db2.gz	YYCRAERBSFHMPL-NKGKWGDASA-N	0	3	313.353	0.824	40	30	biogenic,in-vitro	DCEBHN
CN1CCCN(CC#N)CCN(CC#N)CCCN(C)CC1	ZINC000068604158	396060409	/nfs/dbraw/zinc/06/04/09/396060409.db2.gz	IQWJKUSLYZHPPI-UHFFFAOYSA-N	0	3	306.458	0.295	40	30		DCEBHN
N#C[C@@H]1CCC[C@H]1NC(=O)Nc1cnc(N2CCNCC2)nc1	ZINC000333262135	546075261	/nfs/dbraw/zinc/07/52/61/546075261.db2.gz	FBICMHMGBSWBQK-WCQYABFASA-N	0	3	315.381	0.700	40	30		DCEBHN
CCN(CC)C[C@@H]1OC[C@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O	ZINC000514289350	257216418	/nfs/dbraw/zinc/21/64/18/257216418.db2.gz	RAFNBCSIJSRGQA-HRCADAONSA-N	0	3	317.389	0.758	40	30	biogenic,in-vitro	DCEBHN
CN(/N=C/C=N/N(C)C1=NCCCCN1)C1=NCCCCN1	ZINC000001643169	395680923	/nfs/dbraw/zinc/68/09/23/395680923.db2.gz	BHZASUYVSUNTII-AYKLPDECSA-N	0	3	306.418	0.300	40	30		DCEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(C)cc1	ZINC000019972724	182172504	/nfs/dbraw/zinc/17/25/04/182172504.db2.gz	ROIBJLSJXCGQAO-OAHLLOKOSA-N	0	3	318.373	0.861	40	30		DCEBHN
CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1cccc(F)c1	ZINC000022078601	182308466	/nfs/dbraw/zinc/30/84/66/182308466.db2.gz	QDZYQAAKURBFSV-AWEZNQCLSA-N	0	3	322.336	0.692	40	30		DCEBHN