smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC(C)(C(=O)[O-])C(=O)O	39222119	537837312	/nfs/dbraw/zinc/83/73/12/537837312.db2.gz	HTEAPXDQVCMMEB-UHFFFAOYSA-N	-1	2	160.169	0.962	20	0		ACADLM
CCC[N@H+](CC)Cc1n[nH]c(=O)[nH]1	379357400	538359336	/nfs/dbraw/zinc/35/93/36/538359336.db2.gz	RDMFTXPVQDIFDM-UHFFFAOYSA-N	-1	2	184.243	0.742	20	0		ACADLM
CC[C@@H](NC(=O)C(F)(F)F)C(=O)[O-]	37990967	571822027	/nfs/dbraw/zinc/82/20/27/571822027.db2.gz	PEHBBHOVUUQKHN-GSVOUGTGSA-N	-1	2	199.128	0.528	20	0		ACADLM
CC[C@H](NC(=O)C(F)(F)F)C(=O)[O-]	37990966	571822067	/nfs/dbraw/zinc/82/20/67/571822067.db2.gz	PEHBBHOVUUQKHN-VKHMYHEASA-N	-1	2	199.128	0.528	20	0		ACADLM
C[NH+](C)Cc1nc(C(=O)[O-])co1	71496491	572832319	/nfs/dbraw/zinc/83/23/19/572832319.db2.gz	SAWJFHKPVZYWDR-UHFFFAOYSA-N	-1	2	170.168	0.434	20	0		ACADLM
CC(C(=O)[O-])(C(=O)O)C1CC1	238199447	573931406	/nfs/dbraw/zinc/93/14/06/573931406.db2.gz	HERJFAQWWYEKBB-UHFFFAOYSA-N	-1	2	158.153	0.572	20	0		ACADLM
NC(=O)c1cccc2[nH]nnc12	116880163	486927780	/nfs/dbraw/zinc/92/77/80/486927780.db2.gz	VKMHAJDSSBSCEM-UHFFFAOYSA-N	-1	2	162.152	0.057	20	0		ACADLM
O=[S@](Cc1cnn[nH]1)CC1CC1	905182385	582643416	/nfs/dbraw/zinc/64/34/16/582643416.db2.gz	KCDGSDNNFXJSCO-LBPRGKRZSA-N	-1	2	185.252	0.463	20	0		ACADLM
O=[S@@](Cc1cnn[nH]1)CC1CC1	905182384	582643851	/nfs/dbraw/zinc/64/38/51/582643851.db2.gz	KCDGSDNNFXJSCO-GFCCVEGCSA-N	-1	2	185.252	0.463	20	0		ACADLM
CCCONC(=O)c1[nH]nc(C)c1[O-]	844086718	583138168	/nfs/dbraw/zinc/13/81/68/583138168.db2.gz	ZJYADIWLUBWZLY-UHFFFAOYSA-N	-1	2	199.210	0.495	20	0		ACADLM
CCCO[N-]C(=O)C1=NNC(C)C1=O	844086718	583138170	/nfs/dbraw/zinc/13/81/70/583138170.db2.gz	ZJYADIWLUBWZLY-UHFFFAOYSA-N	-1	2	199.210	0.495	20	0		ACADLM
CCONC(=O)[C@@H](C(=O)[O-])C(C)C	844253588	583139708	/nfs/dbraw/zinc/13/97/08/583139708.db2.gz	BZRDESAGZCJRED-LURJTMIESA-N	-1	2	189.211	0.411	20	0		ACADLM
CCONC(=O)C(C)(C)C(=O)[O-]	844253596	583139728	/nfs/dbraw/zinc/13/97/28/583139728.db2.gz	CSCHHUHDXCNDBS-UHFFFAOYSA-N	-1	2	175.184	0.165	20	0		ACADLM
CCONC(=O)[C@H](C(=O)[O-])C(C)C	844253589	583139851	/nfs/dbraw/zinc/13/98/51/583139851.db2.gz	BZRDESAGZCJRED-ZCFIWIBFSA-N	-1	2	189.211	0.411	20	0		ACADLM
CONC(=O)[C@@]1(C(=O)[O-])CC=CCC1	846709662	583159489	/nfs/dbraw/zinc/15/94/89/583159489.db2.gz	NXOAVDNQLYBQSL-SECBINFHSA-N	-1	2	199.206	0.475	20	0		ACADLM
CCC(CC)(C(=O)[O-])C(=O)NOC	846709882	583159790	/nfs/dbraw/zinc/15/97/90/583159790.db2.gz	WHGNVNSTEMRFRJ-UHFFFAOYSA-N	-1	2	189.211	0.555	20	0		ACADLM
CONC(=O)[C@]1(C(=O)[O-])CC=CCC1	846709663	583159860	/nfs/dbraw/zinc/15/98/60/583159860.db2.gz	NXOAVDNQLYBQSL-VIFPVBQESA-N	-1	2	199.206	0.475	20	0		ACADLM
CONC(=O)[C@]1(C(=O)[O-])CC1(C)C	852950964	583214297	/nfs/dbraw/zinc/21/42/97/583214297.db2.gz	ACMFJGTVMQPSST-QMMMGPOBSA-N	-1	2	187.195	0.165	20	0		ACADLM
CONC(=O)[C@H](C(=O)[O-])C(C)(C)C	852952711	583214305	/nfs/dbraw/zinc/21/43/05/583214305.db2.gz	PLNQWEQNRDKUGQ-RXMQYKEDSA-N	-1	2	189.211	0.411	20	0		ACADLM
CONC(=O)[C@@]1(C(=O)[O-])CC1(C)C	852950963	583214362	/nfs/dbraw/zinc/21/43/62/583214362.db2.gz	ACMFJGTVMQPSST-MRVPVSSYSA-N	-1	2	187.195	0.165	20	0		ACADLM
CCONC(=O)C1(C(=O)[O-])CCC1	852952862	583214453	/nfs/dbraw/zinc/21/44/53/583214453.db2.gz	VKKOSZHMSWHJIV-UHFFFAOYSA-N	-1	2	187.195	0.309	20	0		ACADLM
CCONC(=O)C1(C(=O)[O-])CC=CC1	852951629	583214484	/nfs/dbraw/zinc/21/44/84/583214484.db2.gz	FKLLYEDSIZWWGU-UHFFFAOYSA-N	-1	2	199.206	0.475	20	0		ACADLM
CONC(=O)C1(C(=O)[O-])CC=CC1	852951444	583214623	/nfs/dbraw/zinc/21/46/23/583214623.db2.gz	DJDSBWAFRHWJTO-UHFFFAOYSA-N	-1	2	185.179	0.085	20	0		ACADLM
CONC(=O)[C@@H](C(=O)[O-])C(C)(C)C	852952712	583215008	/nfs/dbraw/zinc/21/50/08/583215008.db2.gz	PLNQWEQNRDKUGQ-YFKPBYRVSA-N	-1	2	189.211	0.411	20	0		ACADLM
CC(C)O[N-]C(=O)C1=NNC(C)C1=O	857522067	583265476	/nfs/dbraw/zinc/26/54/76/583265476.db2.gz	ATJCJTMZVFIPMZ-UHFFFAOYSA-N	-1	2	199.210	0.494	20	0		ACADLM
Cc1cc(=O)n2nc(C(=O)[O-])cc2[nH]1	84248155	343633065	/nfs/dbraw/zinc/63/30/65/343633065.db2.gz	JRGZQELVRPDWOJ-UHFFFAOYSA-N	-1	2	193.162	0.029	20	0		ACADLM
CC1=NN(C)C(=O)[C@H]1CCC(=O)[O-]	104319411	343731038	/nfs/dbraw/zinc/73/10/38/343731038.db2.gz	ZHCPVSXBRNWHRF-LURJTMIESA-N	-1	2	184.195	0.315	20	0		ACADLM
CC1=NN(C)C(=O)[C@@H]1CCC(=O)[O-]	104319407	343731050	/nfs/dbraw/zinc/73/10/50/343731050.db2.gz	ZHCPVSXBRNWHRF-ZCFIWIBFSA-N	-1	2	184.195	0.315	20	0		ACADLM
CC(C)ONC(=O)C(C)(C)C(=O)[O-]	911807562	630812520	/nfs/dbraw/zinc/81/25/20/630812520.db2.gz	ASACNNQAEQJYLK-UHFFFAOYSA-N	-1	2	189.211	0.553	20	0		ACADLM
CCCONC(=O)C(C)(C)C(=O)[O-]	911808294	630813143	/nfs/dbraw/zinc/81/31/43/630813143.db2.gz	BOCKMDDQBIKQJA-UHFFFAOYSA-N	-1	2	189.211	0.555	20	0		ACADLM