smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
FC(F)(F)c1cccc(/C=N/O[C@@H]2CN3CCC2CC3)c1	ZINC000095589348	185013677	/nfs/dbraw/zinc/01/36/77/185013677.db2.gz	ALUPBHHUYSIASU-MRGVZLDZSA-N	0	3	298.308	3.150	1	30		CGEFHN
CC1(C)[C@@H]2C/C(=N/O)[C@](C)(NCc3ccccc3)C[C@@H]21	ZINC000004475255	368547462	/nfs/dbraw/zinc/54/74/62/368547462.db2.gz	ATJXSBVUUDVVKY-YOUBKHOASA-N	0	3	272.392	3.431	2	30		CGEFHN
Cc1ccnc2c1NC(C#N)c1cccnc1N2C1CC1	ZINC000040429965	174259375	/nfs/dbraw/zinc/25/93/75/174259375.db2.gz	JNAKMWVBLKSPDZ-ZDUSSCGKSA-N	0	3	277.331	3.076	1	30		CGEFHN
N#Cc1cccc(-c2cncc(CNC3CCCC3)n2)c1	ZINC000071410698	176156897	/nfs/dbraw/zinc/15/68/97/176156897.db2.gz	KFULYJVTXWMLFG-UHFFFAOYSA-N	0	3	278.359	3.047	1	30		CGEFHN
CN(C)C[C@H]1CC/C(=C\c2ccc(Cl)cc2)C1=O	ZINC000005882960	170150041	/nfs/dbraw/zinc/15/00/41/170150041.db2.gz	KDIDEKOMHOXANB-CNELAYHGSA-N	0	3	263.768	3.264	1	30		CGEFHN
CN(C)CCN=C1CC(C)(C)c2cc(Cl)ccc2N1	ZINC000096908096	185128392	/nfs/dbraw/zinc/12/83/92/185128392.db2.gz	QUOHZMPLEAMKNV-UHFFFAOYSA-N	0	3	279.815	3.393	1	30		CGEFHN
C=CC/N=C(\S[C@H]1C=CCCC1)N1CCCC1	ZINC000005830408	170145068	/nfs/dbraw/zinc/14/50/68/170145068.db2.gz	LOGICAYXOHZUFP-YCPJBFQXSA-N	0	3	250.411	3.466	1	30		CGEFHN
C=C(CCOC)CC[C@H]1CCCC[C@@H](CN(C)C)C1=O	ZINC000005922649	170155859	/nfs/dbraw/zinc/15/58/59/170155859.db2.gz	QADHJENBAFALDA-CVEARBPZSA-N	0	3	281.440	3.296	1	30		CGEFHN
CCCCCCCN1CCc2cc(O)c(O)cc2C1	ZINC000043544052	175064425	/nfs/dbraw/zinc/06/44/25/175064425.db2.gz	NPOMEWIFJUKGMV-UHFFFAOYSA-N	0	3	263.381	3.426	1	30		CGEFHN
C=CC/N=C(\S[C@@H]1C=CCCC1)N1CCCC1	ZINC000005830411	170144950	/nfs/dbraw/zinc/14/49/50/170144950.db2.gz	LOGICAYXOHZUFP-FARYLTDUSA-N	0	3	250.411	3.466	1	30		CGEFHN
CN(C)C1CSC(C#N)(c2ccccc2Cl)SC1	ZINC000103191830	185814622	/nfs/dbraw/zinc/81/46/22/185814622.db2.gz	VLVZLENQESNKFZ-UHFFFAOYSA-N	0	3	298.864	3.427	1	30		CGEFHN
CN(C)C1CSC(C#N)(c2ccc(Cl)cc2)SC1	ZINC000039612616	174170590	/nfs/dbraw/zinc/17/05/90/174170590.db2.gz	MJVGCSROTQVURF-UHFFFAOYSA-N	0	3	298.864	3.427	1	30		CGEFHN
FC(F)(F)c1ccccc1/C=N/O[C@H]1CN2CCC1CC2	ZINC000095589061	185012478	/nfs/dbraw/zinc/01/24/78/185012478.db2.gz	RGSDOTDOOLQAIP-FRSZACSASA-N	0	3	298.308	3.150	1	30		CGEFHN
CC[C@@]12CN(C[C@H]3O[C@H]31)CCc1c3ccccc3[nH]c1CC2	ZINC000006412204	170199418	/nfs/dbraw/zinc/19/94/18/170199418.db2.gz	OGDFTQDRHAGLTB-GUDVDZBRSA-N	0	3	296.414	3.136	1	30		CGEFHN
CC1(C)CC(=NCCCO)Nc2ccc(Cl)cc21	ZINC000096908689	185127913	/nfs/dbraw/zinc/12/79/13/185127913.db2.gz	HVSVZLLQICJXNI-UHFFFAOYSA-N	0	3	266.772	3.214	1	30		CGEFHN
C=C(CCOC)CC[C@@H]1CCCC[C@H](CN(C)C)C1=O	ZINC000005922656	170155931	/nfs/dbraw/zinc/15/59/31/170155931.db2.gz	QADHJENBAFALDA-JKSUJKDBSA-N	0	3	281.440	3.296	1	30		CGEFHN
N#Cc1ccc(-c2cncc(CNC3CCCC3)n2)cc1	ZINC000071331420	176124691	/nfs/dbraw/zinc/12/46/91/176124691.db2.gz	AGNOYBBQHUZVII-UHFFFAOYSA-N	0	3	278.359	3.047	1	30		CGEFHN
CN1C[C@@H](CC#N)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000005599956	170118209	/nfs/dbraw/zinc/11/82/09/170118209.db2.gz	LBMFWYCMCHRLBU-HZUKXOBISA-N	0	3	265.360	3.042	1	30		CGEFHN
O[C@@H]1CCc2ccc(/N=C/N3CCc4ccccc4C3)cc21	ZINC000006716249	170231967	/nfs/dbraw/zinc/23/19/67/170231967.db2.gz	NRDCOYNEQGSTGB-CVNFFVDQSA-N	0	3	292.382	3.384	1	30		CGEFHN
c1ccc(CN2CCC(=NN3CCCCC3)CC2)cc1	ZINC000005941787	170159620	/nfs/dbraw/zinc/15/96/20/170159620.db2.gz	XHMHPXHCLICECY-UHFFFAOYSA-N	0	3	271.408	3.124	1	30		CGEFHN
[O-]/N=C/c1ccc[n+](Cc2csc3ccccc23)c1	ZINC000045253271	175336747	/nfs/dbraw/zinc/33/67/47/175336747.db2.gz	ANKHMSLCQPOCSC-LZYBPNLTSA-O	0	3	269.349	3.045	1	30		CGEFHN
[N-]=[N+]=Nc1ccc(C(=O)Nc2ccc3[nH]c(N)nc3c2)cc1	ZINC000045354748	175362068	/nfs/dbraw/zinc/36/20/68/175362068.db2.gz	FQPFLWHGJXPXBW-UHFFFAOYSA-N	0	3	293.290	3.339	1	30		CGEFHN
[N-]=[N+]=Nc1ccc(C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1	ZINC000045354748	175362070	/nfs/dbraw/zinc/36/20/70/175362070.db2.gz	FQPFLWHGJXPXBW-UHFFFAOYSA-N	0	3	293.290	3.339	1	30		CGEFHN
CC1(C)[C@@H]2C[C@@](C)(NCc3ccccc3)/C(=N\O)C[C@@H]21	ZINC000004475256	368547455	/nfs/dbraw/zinc/54/74/55/368547455.db2.gz	ATJXSBVUUDVVKY-HZPXRENJSA-N	0	3	272.392	3.431	2	30		CGEFHN
Cc1ccnc2c1NC(C#N)c1cccnc1N2C1CC1	ZINC000040429962	174259553	/nfs/dbraw/zinc/25/95/53/174259553.db2.gz	JNAKMWVBLKSPDZ-CYBMUJFWSA-N	0	3	277.331	3.076	1	30		CGEFHN
C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccc(N(C)C)cc1	ZINC000004881966	170035819	/nfs/dbraw/zinc/03/58/19/170035819.db2.gz	IXODRPLFGLKPSZ-CNIAIOPBSA-N	0	3	259.397	3.349	3	30		CGEFHN
N=C(N)Nc1ncc(Cl)cc1C=CC1CCCCC1	ZINC000013436566	581097304	/nfs/dbraw/zinc/09/73/04/581097304.db2.gz	RMQJGPIZEQLBOX-VOTSOKGWSA-N	0	3	278.787	3.233	1	30		CGEFHN
FC(F)(F)c1ccccc1/C=N/O[C@@H]1CN2CCC1CC2	ZINC000095589060	185012184	/nfs/dbraw/zinc/01/21/84/185012184.db2.gz	RGSDOTDOOLQAIP-MRGVZLDZSA-N	0	3	298.308	3.150	1	30		CGEFHN
C=C(CCOC)CC[C@H]1CCCC[C@H](CN(C)C)C1=O	ZINC000005922650	170155836	/nfs/dbraw/zinc/15/58/36/170155836.db2.gz	QADHJENBAFALDA-HZPDHXFCSA-N	0	3	281.440	3.296	1	30		CGEFHN
CCCCCCCCc1ccc(CC[C@](N)(O)CO)cc1	ZINC000043482067	175055659	/nfs/dbraw/zinc/05/56/59/175055659.db2.gz	BKKVDWZESDOMLB-SFHVURJKSA-N	0	3	293.451	3.162	1	30		CGEFHN
CCCCCCCCc1ccc(CC[C@@](N)(O)CO)cc1	ZINC000043482064	175055759	/nfs/dbraw/zinc/05/57/59/175055759.db2.gz	BKKVDWZESDOMLB-GOSISDBHSA-N	0	3	293.451	3.162	1	30		CGEFHN
FC(F)(F)c1cccc(/C=N/O[C@H]2CN3CCC2CC3)c1	ZINC000095589349	185014439	/nfs/dbraw/zinc/01/44/39/185014439.db2.gz	ALUPBHHUYSIASU-FRSZACSASA-N	0	3	298.308	3.150	1	30		CGEFHN
CN(C)Cc1ccccc1Oc1ccc(C#N)cc1	ZINC000040414508	174255751	/nfs/dbraw/zinc/25/57/51/174255751.db2.gz	RQDOQYXVLGVVBA-UHFFFAOYSA-N	0	3	252.317	3.412	1	30	in-vivo	CGEFHN
C=C(CCOC)CC[C@@H]1CCCC[C@@H](CN(C)C)C1=O	ZINC000005922654	170156122	/nfs/dbraw/zinc/15/61/22/170156122.db2.gz	QADHJENBAFALDA-HOTGVXAUSA-N	0	3	281.440	3.296	1	30		CGEFHN
Cc1cc(NC(=NC(C)(C)C)Nc2nccs2)ccn1	ZINC000005419669	170097140	/nfs/dbraw/zinc/09/71/40/170097140.db2.gz	ZXPAEVDDRPLXIK-UHFFFAOYSA-N	0	3	289.408	3.334	1	30		CGEFHN
Cc1cccc2c1CC=C1C(=O)c3ccoc3C(=O)C21	ZINC000070454963	560047877	/nfs/dbraw/zinc/04/78/77/560047877.db2.gz	DJMALQCCBDFAES-CQSZACIVSA-N	0	3	264.280	3.233	1	30	biogenic,in-vitro	CGEFHN
CN(C)C[C@@H]1CC/C(=C\c2ccc(Cl)cc2)C1=O	ZINC000005882958	170149759	/nfs/dbraw/zinc/14/97/59/170149759.db2.gz	KDIDEKOMHOXANB-SRXBQZRASA-N	0	3	263.768	3.264	1	30		CGEFHN