smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(-n2cnc(C(=N)C#N)c2N)cc1	ZINC000005504066	178347722	/nfs/dbraw/zinc/34/77/22/178347722.db2.gz	TYZNVRLNICTQCG-UHFFFAOYSA-N	0	1	225.255	1.654	1	30		BDEFMN
CN1CCN(c2[nH]c3cccnc3c2C#N)CC1	ZINC000013490332	173094517	/nfs/dbraw/zinc/09/45/17/173094517.db2.gz	KQSUSHXEDWJKGU-UHFFFAOYSA-N	0	1	241.298	1.186	1	30		BDEFMN
C/C(C[C@@](O)(/C=N/O)c1ccccc1)=N/O	ZINC000101362762	191064186	/nfs/dbraw/zinc/06/41/86/191064186.db2.gz	YPDDLKPWPQSEFM-LTFHQANHSA-N	0	1	222.244	1.574	1	30		BDEFMN
N/C(=N\O)NCCc1cccc2ccccc21	ZINC000096908104	181181003	/nfs/dbraw/zinc/18/10/03/181181003.db2.gz	JIKIBIVOCYVSQL-UHFFFAOYSA-N	0	1	229.283	1.676	1	30		BDEFMN
Cc1cc(Cl)cc(C(=O)Nc2nn[nH]n2)n1	ZINC000028258469	178063321	/nfs/dbraw/zinc/06/33/21/178063321.db2.gz	DAYSYJHYCFOAHP-UHFFFAOYSA-N	0	1	238.638	1.193	1	30		BDEFMN
C[C@@H]1C=CNC2=C1C(=O)c1cc(O)ccc1C2=O	ZINC000096903435	187290018	/nfs/dbraw/zinc/29/00/18/187290018.db2.gz	DGPPPTIIQUFHNB-SSDOTTSWSA-N	0	1	241.246	1.778	1	30		BDEFMN
N/C(=N\O)N1Cc2cccc3cccc(c32)C1	ZINC000027765136	181180932	/nfs/dbraw/zinc/18/09/32/181180932.db2.gz	QHZZHVUHTFFNTO-UHFFFAOYSA-N	0	1	227.267	1.859	1	30		BDEFMN
N=C(N)NN=CC(=O)Nc1ccc(Cl)cc1	ZINC000095616681	181187580	/nfs/dbraw/zinc/18/75/80/181187580.db2.gz	BIHJZKVZHYGANN-WLRTZDKTSA-N	0	1	239.666	1.397	1	30		BDEFMN
Cc1nc(NCc2ccco2)c(C#N)c(=O)[nH]1	ZINC000027900597	180020250	/nfs/dbraw/zinc/02/02/50/180020250.db2.gz	OKUYBJFXMKVDRA-UHFFFAOYSA-N	0	1	230.227	1.155	1	30		BDEFMN
C[C@H]1C=CNC2=C1C(=O)c1cc(O)ccc1C2=O	ZINC000040828885	187945926	/nfs/dbraw/zinc/94/59/26/187945926.db2.gz	DGPPPTIIQUFHNB-ZETCQYMHSA-N	0	1	241.246	1.778	1	30		BDEFMN
Cc1cccc(C)c1C=NNC1=NCCN1	ZINC000029223364	179029464	/nfs/dbraw/zinc/02/94/64/179029464.db2.gz	BFVAQVHVPJOERQ-OVCLIPMQSA-N	0	1	216.288	1.186	1	30		BDEFMN
N#Cc1c(-c2ccccc2Cl)nc(N)[nH]c1=O	ZINC000042966226	188122100	/nfs/dbraw/zinc/12/21/00/188122100.db2.gz	OPZJSHNDQMRLIS-UHFFFAOYSA-N	0	1	246.657	1.956	1	30		BDEFMN
Cc1cc(C[n+]2cccc(/C=N/[O-])c2)on1	ZINC000045321201	178059124	/nfs/dbraw/zinc/05/91/24/178059124.db2.gz	XEGPKNNARUTFEC-WUXMJOGZSA-O	0	1	218.236	1.127	1	30		BDEFMN
N#Cc1c(-c2cccc(Cl)c2)nc(N)[nH]c1=O	ZINC000042965549	188121987	/nfs/dbraw/zinc/12/19/87/188121987.db2.gz	MSPBCOCUYLPSAA-UHFFFAOYSA-N	0	1	246.657	1.956	1	30		BDEFMN
Oc1cc(C=NNc2ccccn2)cc(O)c1O	ZINC000026279043	183257450	/nfs/dbraw/zinc/25/74/50/183257450.db2.gz	AXVNJKZPBPMUPI-VGOFMYFVSA-N	0	1	245.238	1.644	1	30		BDEFMN
COc1ccccc1/C=N/O[C@@H]1CCN(C)C1	ZINC000095591798	175315556	/nfs/dbraw/zinc/31/55/56/175315556.db2.gz	APPONWYHBMTEPB-ZMTLZGASSA-N	0	1	234.299	1.750	1	30		BDEFMN
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1	ZINC000053261860	181058987	/nfs/dbraw/zinc/05/89/87/181058987.db2.gz	YDVBKYKVTWRKIY-STQMWFEESA-N	0	1	243.310	1.071	1	30		BDEFMN
N/C(=N\O)N1Cc2cccc3c2[C@@H](CCC3)C1	ZINC000027763278	181179433	/nfs/dbraw/zinc/17/94/33/181179433.db2.gz	JPENUURSSUNMFN-NSHDSACASA-N	0	1	231.299	1.626	1	30		BDEFMN
N=C(N)NN=CC(=O)Nc1ccc(Cl)cc1	ZINC000095616679	181188277	/nfs/dbraw/zinc/18/82/77/181188277.db2.gz	BIHJZKVZHYGANN-ACAGNQJTSA-N	0	1	239.666	1.397	1	30		BDEFMN
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)c1ccccc1	ZINC000095587042	181061704	/nfs/dbraw/zinc/06/17/04/181061704.db2.gz	OGMACLKCIMHDDI-VOAKCMCISA-N	0	1	241.294	1.199	1	30		BDEFMN
C=C1C(=O)c2[nH]c(C)c(C)c2C(O)=C1N1CC1	ZINC000027109113	168087962	/nfs/dbraw/zinc/08/79/62/168087962.db2.gz	MONSKSQYVUUGNQ-UHFFFAOYSA-N	0	1	230.267	1.600	1	30		BDEFMN
CN1C[C@@H](CC#N)C[C@H]1c1cccnc1	ZINC000027107938	173181310	/nfs/dbraw/zinc/18/13/10/173181310.db2.gz	BRMNFBYIAHDWSW-JQWIXIFHSA-N	0	1	201.273	1.988	1	30		BDEFMN
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccsc1	ZINC000103248353	181058683	/nfs/dbraw/zinc/05/86/83/181058683.db2.gz	RBFAXCGIKFUXBC-QWRGUYRKSA-N	0	1	249.339	1.132	1	30		BDEFMN
CC(C=CC(=O)C1C(=O)CN(C)C1=O)=CC(C)C	ZINC000101163643	188322546	/nfs/dbraw/zinc/32/25/46/188322546.db2.gz	UTKLZEQSPGLUCK-DTFVYRDTSA-N	0	1	249.310	1.998	1	30		BDEFMN
C=C1C(=O)c2c(nc3n2CCC3)C(=O)C1N(C)C	ZINC000026817216	168088810	/nfs/dbraw/zinc/08/88/10/168088810.db2.gz	ZLKOXGDBKGGHKK-UHFFFAOYSA-N	0	1	245.282	1.044	1	30		BDEFMN
N=C(NO)NN=Cc1cc2ccccc2cn1	ZINC000071332409	181200256	/nfs/dbraw/zinc/20/02/56/181200256.db2.gz	VFJCOVUWMRUOIK-VGOFMYFVSA-N	0	1	229.243	1.072	1	30		BDEFMN
CC1(C)OC(=O)C(=CN=c2nccc[nH]2)C(=O)O1	ZINC000101618329	188322589	/nfs/dbraw/zinc/32/25/89/188322589.db2.gz	PGIUUUDLVMAOTQ-MKMNVTDBSA-N	0	1	249.226	1.258	1	30		BDEFMN
N#CC(=NNc1ccccc1Cl)c1nn[nH]n1	ZINC000103272334	181024762	/nfs/dbraw/zinc/02/47/62/181024762.db2.gz	DWKYNSCLJLHCKC-MDWZMJQESA-N	0	1	247.649	1.193	1	30		BDEFMN
N#CC(=NNc1ccc(Cl)cc1)c1nn[nH]n1	ZINC000103272335	181025291	/nfs/dbraw/zinc/02/52/91/181025291.db2.gz	BPYRDCGQTXCJJG-MDWZMJQESA-N	0	1	247.649	1.193	1	30		BDEFMN
N/C(=N\O)NCCCCc1ccccc1	ZINC000096908099	181181472	/nfs/dbraw/zinc/18/14/72/181181472.db2.gz	ZKEQNQWTPBPBJI-UHFFFAOYSA-N	0	1	207.277	1.303	1	30		BDEFMN
C=C1C(=O)c2c(C)c(C)[nH]c2C(=O)C1N1CC1	ZINC000027105289	168088274	/nfs/dbraw/zinc/08/82/74/168088274.db2.gz	QXOJFSBWEFDWNI-UHFFFAOYSA-N	0	1	230.267	1.600	1	30		BDEFMN
COc1ccccc1/C=N/O[C@H]1CCN(C)C1	ZINC000095591797	175315210	/nfs/dbraw/zinc/31/52/10/175315210.db2.gz	APPONWYHBMTEPB-IGVUGNCQSA-N	0	1	234.299	1.750	1	30		BDEFMN
C=CCCNC(=O)OCCCc1cnc[nH]1	ZINC000071295022	166267468	/nfs/dbraw/zinc/26/74/68/166267468.db2.gz	UGXJCFJERJLZKI-UHFFFAOYSA-N	0	1	223.276	1.645	1	30		BDEFMN
N#CC1(C#N)C=CC(=C2OC[C@H]3CCCN23)C=C1	ZINC000005600321	181027936	/nfs/dbraw/zinc/02/79/36/181027936.db2.gz	DRFRNKRZIJVYAZ-GFCCVEGCSA-N	0	1	239.278	1.852	1	30		BDEFMN
Cc1[nH]oc(=O)c1N=Nc1ccccc1	ZINC000102034872	168136591	/nfs/dbraw/zinc/13/65/91/168136591.db2.gz	YCNZYEMBPKHYRV-FMIVXFBMSA-N	0	1	203.201	1.387	3	30		BDEFMN
N#CC1(NC(=O)[C@@H](N)Cc2cccs2)CCC1	ZINC000049033873	181029994	/nfs/dbraw/zinc/02/99/94/181029994.db2.gz	FBEOUNUQLZYLAX-JTQLQIEISA-N	0	1	249.339	1.180	1	30		BDEFMN
N#C[C@@H]1CCCN1C(=O)CNCc1ccccc1	ZINC000013522925	181059111	/nfs/dbraw/zinc/05/91/11/181059111.db2.gz	LXYAXEZVPDDTIJ-ZDUSSCGKSA-N	0	1	243.310	1.291	1	30		BDEFMN
N#Cc1c[nH]c(-c2ncc(C(F)(F)F)[nH]2)n1	ZINC000026970368	181078955	/nfs/dbraw/zinc/07/89/55/181078955.db2.gz	WTFBCBOMDUBTAB-UHFFFAOYSA-N	0	1	227.149	1.690	1	30		BDEFMN
N/C(=N\O)N1Cc2cccc3c2[C@H](CCC3)C1	ZINC000027763287	181179259	/nfs/dbraw/zinc/17/92/59/181179259.db2.gz	JPENUURSSUNMFN-LLVKDONJSA-N	0	1	231.299	1.626	1	30		BDEFMN
N#CC1(C#N)C=CC(=C2OC[C@@H]3CCCN23)C=C1	ZINC000001620167	181027687	/nfs/dbraw/zinc/02/76/87/181027687.db2.gz	DRFRNKRZIJVYAZ-LBPRGKRZSA-N	0	1	239.278	1.852	1	30		BDEFMN