smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C(=CN=NC1NCCN1)N=NC1=NCCN1	ZINC000003593106	166225074	/nfs/dbraw/zinc/22/50/74/166225074.db2.gz	SOPLPTZKLARLQW-ACFHMISVSA-N	0	3	222.256	-1.944	40	30		BAEBHN
OCC(CO)(CO)NC[C@H](S)CS	ZINC000004706421	183033019	/nfs/dbraw/zinc/03/30/19/183033019.db2.gz	VPIWWKUUUZMORW-LURJTMIESA-N	0	3	227.351	-1.480	40	30		BAEBHN
C[C@@H](N)C(=O)N[C@@H](CO)[C@H](O)[C@H](N)C=O	ZINC000005374388	346614831	/nfs/dbraw/zinc/61/48/31/346614831.db2.gz	KBSVAZCLQHOLKP-MVIOUDGNSA-N	0	3	219.241	-3.302	40	30	in-vitro	BAEBHN
CC(C)=Nn1cnc2c1NC(C)(C)N=C2C(N)=O	ZINC000005601655	342766963	/nfs/dbraw/zinc/76/69/63/342766963.db2.gz	QXPJQTLTGSMSQN-UHFFFAOYSA-N	0	3	248.290	-1.321	40	30		BAEBHN
CC(C)=Nn1cnc2c1=NC(C)(C)NC=2C(N)=O	ZINC000005601655	342766961	/nfs/dbraw/zinc/76/69/61/342766961.db2.gz	QXPJQTLTGSMSQN-UHFFFAOYSA-N	0	3	248.290	-1.321	40	30		BAEBHN
OCC(CO)(CO)NC[C@@H](S)CS	ZINC000005830242	384133379	/nfs/dbraw/zinc/13/33/79/384133379.db2.gz	VPIWWKUUUZMORW-ZCFIWIBFSA-N	0	3	227.351	-1.480	40	30		BAEBHN
C[C@H](N)C(=O)N[C@H](CO)[C@H](O)[C@H](N)C=O	ZINC000006486891	346650239	/nfs/dbraw/zinc/65/02/39/346650239.db2.gz	KBSVAZCLQHOLKP-BDVNFPICSA-N	0	3	219.241	-3.302	40	30		BAEBHN
CC(C=NNC1=NCCN1)=NN=C1NCCN1	ZINC000008622312	491087086	/nfs/dbraw/zinc/08/70/86/491087086.db2.gz	RLKJLADFFIKRSF-QSPLRUFESA-N	0	3	236.283	-1.554	40	30		BAEBHN
CC(C=NNC(=N)N)=NNC(N)=S	ZINC000011612776	342842083	/nfs/dbraw/zinc/84/20/83/342842083.db2.gz	JAOTZFBCSVQHEE-WVFLHGFDSA-N	0	3	201.259	-1.336	40	30		BAEBHN
CC(C=NNC(=N)N)=NNC(N)=S	ZINC000017014240	187251961	/nfs/dbraw/zinc/25/19/61/187251961.db2.gz	JAOTZFBCSVQHEE-JVXBWXHNSA-N	0	3	201.259	-1.336	40	30		BAEBHN
C[C@H](N)C(=O)N[C@@H](CO)[C@H](O)[C@H](N)C=O	ZINC000017064468	347230374	/nfs/dbraw/zinc/23/03/74/347230374.db2.gz	KBSVAZCLQHOLKP-BNHYGAARSA-N	0	3	219.241	-3.302	40	30		BAEBHN
CC(C=NNC1=NCCN1)=NN=C1NCCN1	ZINC000017324570	342923507	/nfs/dbraw/zinc/92/35/07/342923507.db2.gz	RLKJLADFFIKRSF-MKFXEVHTSA-N	0	3	236.283	-1.554	40	30		BAEBHN
C[C@@H](N)C(=O)N[C@H](CO)[C@H](O)[C@H](N)C=O	ZINC000031949768	175799087	/nfs/dbraw/zinc/79/90/87/175799087.db2.gz	KBSVAZCLQHOLKP-DBRKOABJSA-N	0	3	219.241	-3.302	40	30	in-vitro	BAEBHN
C[C@@H](O)C[C@@H]([C@H](O)/C=N/NC(N)=S)N(C)C	ZINC000038799270	343379431	/nfs/dbraw/zinc/37/94/31/343379431.db2.gz	MSMBGNRBLMLLRG-CHQTUPFASA-N	0	3	248.352	-1.133	40	30		BAEBHN
N=C(N)NN=Cc1ccc(C=NNC(=N)N)cc1	ZINC000042988810	181323062	/nfs/dbraw/zinc/32/30/62/181323062.db2.gz	DJQYBCUFGZTQSR-KNBRTIFXSA-N	0	3	246.278	-1.099	40	30		BAEBHN
C[C@H](O)C[C@@H]([C@H](O)/C=N\NC(N)=S)N(C)C	ZINC000056656110	384914746	/nfs/dbraw/zinc/91/47/46/384914746.db2.gz	MSMBGNRBLMLLRG-FJCKCNRNSA-N	0	3	248.352	-1.133	40	30		BAEBHN
C[C@@H](O)C[C@@H]([C@H](O)/C=N\NC(N)=S)N(C)C	ZINC000056656112	384913584	/nfs/dbraw/zinc/91/35/84/384913584.db2.gz	MSMBGNRBLMLLRG-UBMQDORASA-N	0	3	248.352	-1.133	40	30		BAEBHN
N=C(N)NN=Cc1ccc(C=NNC(=N)N)cc1	ZINC000059015437	181322449	/nfs/dbraw/zinc/32/24/49/181322449.db2.gz	DJQYBCUFGZTQSR-OPCYYNASSA-N	0	3	246.278	-1.099	40	30		BAEBHN
CC(C=NNC(=N)N)=NNC(N)=S	ZINC000104068832	384797846	/nfs/dbraw/zinc/79/78/46/384797846.db2.gz	JAOTZFBCSVQHEE-ASSCROQFSA-N	0	3	201.259	-1.336	40	30		BAEBHN
CC(C=NNC(=N)N)=NNC(N)=S	ZINC000104068838	384797376	/nfs/dbraw/zinc/79/73/76/384797376.db2.gz	JAOTZFBCSVQHEE-YCRYFRDGSA-N	0	3	201.259	-1.336	40	30		BAEBHN
C(=CN=NC1NCCN1)N=NC1=NCCN1	ZINC000104309853	166225325	/nfs/dbraw/zinc/22/53/25/166225325.db2.gz	SOPLPTZKLARLQW-GFIWHYBVSA-N	0	3	222.256	-1.944	40	30		BAEBHN
C(=CN=NC1NCCN1)N=NC1=NCCN1	ZINC000104309856	166226058	/nfs/dbraw/zinc/22/60/58/166226058.db2.gz	SOPLPTZKLARLQW-FUJGBLOQSA-N	0	3	222.256	-1.944	40	30		BAEBHN
CC(C=NNC1=NCCN1)=NN=C1NCCN1	ZINC000104389784	384826869	/nfs/dbraw/zinc/82/68/69/384826869.db2.gz	RLKJLADFFIKRSF-GEMWTQJRSA-N	0	3	236.283	-1.554	40	30		BAEBHN
CC(C=NNC1=NCCN1)=NN=C1NCCN1	ZINC000104389788	384828192	/nfs/dbraw/zinc/82/81/92/384828192.db2.gz	RLKJLADFFIKRSF-LRSUZXNRSA-N	0	3	236.283	-1.554	40	30		BAEBHN
NCC(=O)NCC(=O)ON1C(=O)CCC1=O	ZINC000196964729	343977468	/nfs/dbraw/zinc/97/74/68/343977468.db2.gz	AJOFISLHLYJMSI-UHFFFAOYSA-N	0	3	229.192	-2.332	40	30		BAEBHN
C#CCN1CCCN(C2CNC2)S1(=O)=O	ZINC000409429708	343806105	/nfs/dbraw/zinc/80/61/05/343806105.db2.gz	DFEHFRGUNMAIRF-UHFFFAOYSA-N	0	3	229.305	-1.156	40	30		BAEBHN
C#CCN1CCN(C2CNC2)S1(=O)=O	ZINC000409433274	343832160	/nfs/dbraw/zinc/83/21/60/343832160.db2.gz	QZGYXDXDPAJBEO-UHFFFAOYSA-N	0	3	215.278	-1.546	40	30		BAEBHN
Cn1c(=O)c(C#N)cn(C2CNC2)c1=O	ZINC000409442658	344467342	/nfs/dbraw/zinc/46/73/42/344467342.db2.gz	YUSGPUWLPQAMGX-UHFFFAOYSA-N	0	3	206.205	-1.437	40	30		BAEBHN