smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/N=C/c1c(N)n(C)c(=O)n(C)c1=O	2173021	166072043	/nfs/dbraw/zinc/07/20/43/166072043.db2.gz	HTIUJFWEEJCXGN-ONNFQVAWSA-N	0	3	196.210	-1.285	40	30		AAEBHN
C=CCNC(=O)C(=O)NCCN(C)C	8091146	166184125	/nfs/dbraw/zinc/18/41/25/166184125.db2.gz	NEZWNUVTYVLHLX-UHFFFAOYSA-N	0	3	199.254	-1.034	40	30		AAEBHN
C[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)C=O	6036994	168397081	/nfs/dbraw/zinc/39/70/81/168397081.db2.gz	UEHGPSGGFKLPTD-KVTDHHQDSA-N	0	3	163.173	-2.385	40	30	in-vitro	AAEBHN
C[C@@H](O)[C@@H](O)[C@H](N)CC=O	1702768	168397503	/nfs/dbraw/zinc/39/75/03/168397503.db2.gz	WPJRFCZKZXBUNI-HSUXUTPPSA-N	0	3	147.174	-1.356	40	30		AAEBHN
C[C@@H](O)[C@H](O)[C@H](N)CC=O	4991607	168398837	/nfs/dbraw/zinc/39/88/37/168398837.db2.gz	WPJRFCZKZXBUNI-PBXRRBTRSA-N	0	3	147.174	-1.356	40	30		AAEBHN
C[C@H](O)[C@H](O)[C@H](N)CC=O	4991605	168584973	/nfs/dbraw/zinc/58/49/73/168584973.db2.gz	WPJRFCZKZXBUNI-JKUQZMGJSA-N	0	3	147.174	-1.356	40	30		AAEBHN
NC(=S)N=NC[C@@H]1CNCCN1	22595488	169132850	/nfs/dbraw/zinc/13/28/50/169132850.db2.gz	GWNPCXOAPVPLTD-PKLKZBOMSA-N	0	3	187.272	-1.222	40	30		AAEBHN
N=C(NC(N)=[NH2+])S(=O)[O-]	5282287	169136481	/nfs/dbraw/zinc/13/64/81/169136481.db2.gz	FKFDUZAWEQZIJD-UHFFFAOYSA-N	0	3	150.163	-1.584	40	30		AAEBHN
N=C(N)N=NCNC(N)=O	4887073	169137348	/nfs/dbraw/zinc/13/73/48/169137348.db2.gz	CWFJDLPJIAUIRY-UHFFFAOYSA-N	0	3	144.138	-1.919	40	30		AAEBHN
NC(=O)[C@H](N)CS	5830133	169162099	/nfs/dbraw/zinc/16/20/99/169162099.db2.gz	YEDNBEGNKOANMB-UWTATZPHSA-N	0	3	120.177	-1.271	40	30	in-vivo	AAEBHN
NC(N)=NN=C[C@@H](O)CO	5829458	169167985	/nfs/dbraw/zinc/16/79/85/169167985.db2.gz	ACSYALOQAPPWCK-GMQGZGKMSA-N	0	3	146.150	-2.401	40	30		AAEBHN
NC(N)=NN=CC[C@H](O)CO	17003946	169168160	/nfs/dbraw/zinc/16/81/60/169168160.db2.gz	HWSVZPWNSMFONU-JYYNAFNISA-N	0	3	160.177	-2.011	40	30		AAEBHN
NC(N)=NN=C[C@@H](O)CO	5829454	169168477	/nfs/dbraw/zinc/16/84/77/169168477.db2.gz	ACSYALOQAPPWCK-RBCUKFSOSA-N	0	3	146.150	-2.401	40	30		AAEBHN
[NH3+]CCC(=O)N[O-]	4507478	169179535	/nfs/dbraw/zinc/17/95/35/169179535.db2.gz	YDHOAQXHVQTASS-UHFFFAOYSA-N	0	3	104.109	-1.159	40	30	in-vitro	AAEBHN
N[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	100003971	169269220	/nfs/dbraw/zinc/26/92/20/169269220.db2.gz	FOEXHEVNPRRHDY-KVTDHHQDSA-N	0	3	179.172	-3.412	40	30	in-vitro	AAEBHN
NC(=S)N/N=C/[C@H]1CNCCN1	22584498	171042613	/nfs/dbraw/zinc/04/26/13/171042613.db2.gz	GWNPCXOAPVPLTD-POVNWIDQSA-N	0	3	187.272	-1.633	40	30		AAEBHN
NC(=S)N/N=C\[C@@H]1CNCCN1	22795709	171042700	/nfs/dbraw/zinc/04/27/00/171042700.db2.gz	GWNPCXOAPVPLTD-GERIBAMLSA-N	0	3	187.272	-1.633	40	30		AAEBHN
NC(=S)N/N=C\[C@H]1CNCCN1	22947917	171042807	/nfs/dbraw/zinc/04/28/07/171042807.db2.gz	GWNPCXOAPVPLTD-FPJSXXDCSA-N	0	3	187.272	-1.633	40	30		AAEBHN
C[C@H](O)[C@@H](O)[C@H](N)CC=O	4991608	342997787	/nfs/dbraw/zinc/99/77/87/342997787.db2.gz	WPJRFCZKZXBUNI-KVQBGUIXSA-N	0	3	147.174	-1.356	40	30	in-vitro	AAEBHN
NCCC(=O)ON1C(=O)CCC1=O	212690209	344380424	/nfs/dbraw/zinc/38/04/24/344380424.db2.gz	KNNRKRBGTPHNBM-UHFFFAOYSA-N	0	3	186.167	-1.058	40	30		AAEBHN
N=C(N)NN=CNNC(N)=S	6157410	351349805	/nfs/dbraw/zinc/34/98/05/351349805.db2.gz	RKNALYLJWNXMEL-UHFFFAOYSA-N	0	3	175.221	-2.459	40	30		AAEBHN