smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSc1nn(CCC#N)c(=O)[nH]c1=O	ZINC000001584614	175590604	/nfs/dbraw/zinc/59/06/04/175590604.db2.gz	YVRHHTYJWVQJEM-UHFFFAOYSA-N	0	2	212.234	-0.433	40	30		BBEBLN
Cc1[nH]c(=S)[nH]c(=O)c1C=NNC(N)=S	ZINC000005295182	180028094	/nfs/dbraw/zinc/02/80/94/180028094.db2.gz	CYZAMADULYIGOW-XNWCZRBMSA-N	0	2	243.317	-0.054	40	30		BBEBLN
O=[N+]([O-])C1=C(Cl)/C(=N\O)S(=O)(=O)C1	ZINC000005612768	342767050	/nfs/dbraw/zinc/76/70/50/342767050.db2.gz	KSHFVPQPZKEHDG-GQCTYLIASA-N	0	2	226.597	-0.070	40	30		BBEBLN
CCNC(=O)C[C@H]1S/C(=N/C)NC1=O	ZINC000006349233	170070331	/nfs/dbraw/zinc/07/03/31/170070331.db2.gz	GSWNUDGEVBIAFV-RXMQYKEDSA-N	0	2	215.278	-0.270	40	30		BBEBLN
CCNC(=O)C[C@@H]1S/C(=N/C)NC1=O	ZINC000006349241	170069503	/nfs/dbraw/zinc/06/95/03/170069503.db2.gz	GSWNUDGEVBIAFV-YFKPBYRVSA-N	0	2	215.278	-0.270	40	30		BBEBLN
NNc1c2ccccc2c2nnc(N=[NH2+])[n-]c1-2	ZINC000012630511	181185592	/nfs/dbraw/zinc/18/55/92/181185592.db2.gz	QEOPZCGBLJEKHY-AUWJEWJLSA-N	0	2	227.231	-0.151	40	30		BBEBLN
O=C1NN(c2ccccc2)C(=O)/C1=N\O	ZINC000016488465	384459910	/nfs/dbraw/zinc/45/99/10/384459910.db2.gz	ADKXYBKMNSVPOO-XFFZJAGNSA-N	0	2	205.173	-0.105	40	30		BBEBLN
N#CCSc1nn2c(nc(=O)cc2N)[nH]1	ZINC000049474277	343599605	/nfs/dbraw/zinc/59/96/05/343599605.db2.gz	KGEGDLWPCVURKT-UHFFFAOYSA-N	0	2	222.233	-0.385	40	30		BBEBLN
CS(=O)(=O)[C@@H](CO)/C(=N/O)C1CC1	ZINC000096524667	385275581	/nfs/dbraw/zinc/27/55/81/385275581.db2.gz	RSGMRKAINCCYEK-KRHCVIHDSA-N	0	2	207.251	-0.368	40	30		BBEBLN
CS(=O)(=O)[C@H](CO)/C(=N/O)C1CC1	ZINC000096524668	387036427	/nfs/dbraw/zinc/03/64/27/387036427.db2.gz	RSGMRKAINCCYEK-UCTBAKFRSA-N	0	2	207.251	-0.368	40	30		BBEBLN
CC(C)c1n[nH]c2c(C#N)c(N)nn2c1=O	ZINC000103632561	358104553	/nfs/dbraw/zinc/10/45/53/358104553.db2.gz	RPPWDFSXULJYDO-UHFFFAOYSA-N	0	2	218.220	-0.005	40	30		BBEBLN
CCc1n[nH]c2c(C#N)c(N)nn2c1=O	ZINC000103632566	358104817	/nfs/dbraw/zinc/10/48/17/358104817.db2.gz	BVPLHEQDNXWKIR-UHFFFAOYSA-N	0	2	204.193	-0.566	40	30		BBEBLN
CCCc1n[nH]c2c(C#N)c(N)nn2c1=O	ZINC000103632572	358104535	/nfs/dbraw/zinc/10/45/35/358104535.db2.gz	FGGWTKHHJCEMDF-UHFFFAOYSA-N	0	2	218.220	-0.176	40	30		BBEBLN
Cc1nonc1C1=NOC(=N\O)/C1=N/O	ZINC000108528871	388626429	/nfs/dbraw/zinc/62/64/29/388626429.db2.gz	UOMKQCLQDNZNNN-YMBWGVAGSA-N	0	2	211.137	-0.270	40	30		BBEBLN
C=C[C@H]1C[C@@]1([NH3+])C(=O)[N-]S(=O)(=O)C1CC1	ZINC000114266556	188343128	/nfs/dbraw/zinc/34/31/28/188343128.db2.gz	VGHBWKACJXNKAF-RCOVLWMOSA-N	0	2	230.289	-0.502	40	30		BBEBLN
N#Cc1c[nH]c(=O)n(CC(F)(F)F)c1=O	ZINC000409439028	344462726	/nfs/dbraw/zinc/46/27/26/344462726.db2.gz	FSYZJWUCFWYERM-UHFFFAOYSA-N	0	2	219.122	-0.029	40	30		BBEBLN