smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CCNC(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000001087986	385740493	/nfs/dbraw/zinc/74/04/93/385740493.db2.gz	HLVBXSGXJVQJGW-UHFFFAOYSA-N	-2	3	227.176	-1.732	40	0		BAABHL
N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001575288	342703676	/nfs/dbraw/zinc/70/36/76/342703676.db2.gz	FRYULLIZUDQONW-IMJSIDKUSA-N	-3	3	248.191	-2.168	40	0	endogenous,in-man	BAABHL
N[C@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001575289	342703701	/nfs/dbraw/zinc/70/37/01/342703701.db2.gz	FRYULLIZUDQONW-DMTCNVIQSA-N	-3	3	248.191	-2.168	40	0	endogenous,in-man	BAABHL
N[C@@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001575290	181537830	/nfs/dbraw/zinc/53/78/30/181537830.db2.gz	FRYULLIZUDQONW-IUYQGCFVSA-N	-3	3	248.191	-2.168	40	0	endogenous,in-man	BAABHL
N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001575291	342703727	/nfs/dbraw/zinc/70/37/27/342703727.db2.gz	FRYULLIZUDQONW-QWWZWVQMSA-N	-3	3	248.191	-2.168	40	0	endogenous,in-man	BAABHL
C[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000001576200	383907180	/nfs/dbraw/zinc/90/71/80/383907180.db2.gz	JZDHUJAFXGNDSB-WHFBIAKZSA-N	-2	3	218.209	-1.232	40	0	endogenous,in-man	BAABHL
Nc1nc2[n-]c(=O)c(CC(=O)[O-])nc2c(=O)[n-]1	ZINC000001595134	342704826	/nfs/dbraw/zinc/70/48/26/342704826.db2.gz	FJVAVKILJZVYOM-UHFFFAOYSA-N	-3	3	237.175	-1.784	40	0		BAABHL
O=C([O-])c1[nH]c(=O)[n-]c(=O)c1C(=O)[O-]	ZINC000001642634	363066434	/nfs/dbraw/zinc/06/64/34/363066434.db2.gz	ADNYRESTPVTTEP-UHFFFAOYSA-N	-3	3	200.106	-1.540	40	0		BAABHL
N[C@@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001709621	346210777	/nfs/dbraw/zinc/21/07/77/346210777.db2.gz	KXAWLANLJYMEGB-IMJSIDKUSA-N	-3	3	248.191	-2.168	40	0	endogenous,in-man	BAABHL
N[C@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001709622	342710437	/nfs/dbraw/zinc/71/04/37/342710437.db2.gz	KXAWLANLJYMEGB-DMTCNVIQSA-N	-3	3	248.191	-2.168	40	0	endogenous,in-man	BAABHL
N[C@@H](CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001709623	342710407	/nfs/dbraw/zinc/71/04/07/342710407.db2.gz	KXAWLANLJYMEGB-IUYQGCFVSA-N	-3	3	248.191	-2.168	40	0	endogenous,in-man	BAABHL
N[C@H](CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001709624	342710400	/nfs/dbraw/zinc/71/04/00/342710400.db2.gz	KXAWLANLJYMEGB-QWWZWVQMSA-N	-3	3	248.191	-2.168	40	0	endogenous,in-man	BAABHL
C[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731782	342711625	/nfs/dbraw/zinc/71/16/25/342711625.db2.gz	XAEWTDMGFGHWFK-IMJSIDKUSA-N	-2	3	204.182	-1.622	40	0	endogenous,in-man	BAABHL
C[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731783	342711612	/nfs/dbraw/zinc/71/16/12/342711612.db2.gz	XAEWTDMGFGHWFK-DMTCNVIQSA-N	-2	3	204.182	-1.622	40	0	endogenous,in-man	BAABHL
C[C@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731784	342711599	/nfs/dbraw/zinc/71/15/99/342711599.db2.gz	XAEWTDMGFGHWFK-IUYQGCFVSA-N	-2	3	204.182	-1.622	40	0	endogenous,in-man	BAABHL
C[C@@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731785	342711591	/nfs/dbraw/zinc/71/15/91/342711591.db2.gz	XAEWTDMGFGHWFK-QWWZWVQMSA-N	-2	3	204.182	-1.622	40	0	endogenous,in-man	BAABHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000001763954	342712164	/nfs/dbraw/zinc/71/21/64/342712164.db2.gz	UQHGAYSULGRWRG-WHFBIAKZSA-N	-2	3	234.208	-2.260	40	0	endogenous,in-man	BAABHL
CC(=O)Nc1c(=O)[n-]c(=O)[nH]c1C(=O)[O-]	ZINC000001857909	383939285	/nfs/dbraw/zinc/93/92/85/383939285.db2.gz	DMBDQASCLGLVDZ-UHFFFAOYSA-N	-2	3	213.149	-1.280	40	0		BAABHL
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000001888747	342713456	/nfs/dbraw/zinc/71/34/56/342713456.db2.gz	JSIQVRIXMINMTA-ZDLURKLDSA-N	-2	3	248.235	-1.871	40	0	endogenous,in-vitro	BAABHL
N[C@H](CCC(=O)[O-])C(=O)NCS(=O)(=O)[O-]	ZINC000002522685	342722429	/nfs/dbraw/zinc/72/24/29/342722429.db2.gz	LMWMHMYRQVQGDY-SCSAIBSYSA-N	-2	3	240.237	-1.860	40	0		BAABHL
N[C@@H](Cn1cc(F)c(=O)[n-]c1=O)C(=O)[O-]	ZINC000002530708	342722945	/nfs/dbraw/zinc/72/29/45/342722945.db2.gz	DBWPFHJYSTVBCZ-BYPYZUCNSA-N	-2	3	217.156	-1.912	40	0	in-vivo	BAABHL
N[C@@H](CC(=O)[O-])C(=O)NCCC(=O)[O-]	ZINC000002560967	342724335	/nfs/dbraw/zinc/72/43/35/342724335.db2.gz	QEBITXUQTVPCSL-BYPYZUCNSA-N	-2	3	204.182	-1.621	40	0		BAABHL
O=C([O-])C(C(=O)[O-])C(C(=O)[O-])C(=O)[O-]	ZINC000003201697	351999054	/nfs/dbraw/zinc/99/90/54/351999054.db2.gz	XWENCHGJOCJZQO-UHFFFAOYSA-N	-4	3	206.106	-1.443	40	0		BAABHL
Nc1c(=O)[n-]c(=O)[nH]c1S(=O)(=O)[O-]	ZINC000004143498	342743195	/nfs/dbraw/zinc/74/31/95/342743195.db2.gz	KFUWLQOOBWAQPL-UHFFFAOYSA-N	-2	3	207.167	-2.108	40	0		BAABHL
CS(=O)(=O)c1n[n-]c(=N[N+](=O)[O-])[n-]1	ZINC000005045635	387473250	/nfs/dbraw/zinc/47/32/50/387473250.db2.gz	YALWHFPDJRKEDU-UHFFFAOYSA-N	-2	3	207.171	-1.188	40	0		BAABHL
O=P([O-])([O-])CN(CCO)CP(=O)([O-])[O-]	ZINC000005178806	537798987	/nfs/dbraw/zinc/79/89/87/537798987.db2.gz	YAWYUSRBDMEKHZ-UHFFFAOYSA-N	-4	3	249.096	-1.449	40	0		BAABHL
Nc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[O-]	ZINC000005353111	342762509	/nfs/dbraw/zinc/76/25/09/342762509.db2.gz	ZBYPKPGOGVNNCC-UHFFFAOYSA-N	-2	3	207.167	-1.283	40	0		BAABHL
CC(C)[C@H](N)C(=O)[N-]O[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000005761060	349265166	/nfs/dbraw/zinc/26/51/66/349265166.db2.gz	KXQRAPMNPUXYGT-VDTYLAMSSA-N	-3	3	248.235	-1.055	40	0	in-vitro	BAABHL
O=c1nc2nc([O-])[nH]c3nc(=O)[n-]c(n1)n23	ZINC000013602104	384366075	/nfs/dbraw/zinc/36/60/75/384366075.db2.gz	PBKYCCOBOHDCIT-UHFFFAOYSA-N	-2	3	221.136	-1.493	40	0	in-vitro	BAABHL
CS(=O)(=O)c1nc2[n-]c(=O)[nH]c2c(=O)[n-]1	ZINC000017289232	384486282	/nfs/dbraw/zinc/48/62/82/384486282.db2.gz	ICYVTTARDZBDNT-UHFFFAOYSA-N	-2	3	230.205	-1.245	40	0		BAABHL
CCOC(=O)Cc1c([O-])[nH]c(=O)[n-]c1=O	ZINC000026898885	170235400	/nfs/dbraw/zinc/23/54/00/170235400.db2.gz	UVINUVSNJBJBTL-UHFFFAOYSA-N	-2	3	214.177	-1.126	40	0		BAABHL
n1nc(C2=NNC(c3nn[n-]n3)=NN2)n[n-]1	ZINC000031750813	181185418	/nfs/dbraw/zinc/18/54/18/181185418.db2.gz	MOOHCOWINFFKMM-UHFFFAOYSA-N	-2	3	220.160	-3.071	40	0	in-vitro	BAABHL
n1n[n-]c(C2=NNC(c3nn[n-]n3)=NN2)n1	ZINC000031750813	181185417	/nfs/dbraw/zinc/18/54/17/181185417.db2.gz	MOOHCOWINFFKMM-UHFFFAOYSA-N	-2	3	220.160	-3.071	40	0	in-vitro	BAABHL
n1n[n-]c(C2=NNC(c3nnn[n-]3)=NN2)n1	ZINC000031750813	181185415	/nfs/dbraw/zinc/18/54/15/181185415.db2.gz	MOOHCOWINFFKMM-UHFFFAOYSA-N	-2	3	220.160	-3.071	40	0	in-vitro	BAABHL
O=C([O-])[C@H]1CN(CP(=O)([O-])[O-])CC[NH2+]1	ZINC000038327482	343373664	/nfs/dbraw/zinc/37/36/64/343373664.db2.gz	ILRBBHJXTYIHTP-RXMQYKEDSA-N	-2	3	224.153	-1.520	40	0	in-vitro	BAABHL
O=C([O-])[C@@H]1CN(CP(=O)([O-])[O-])CC[NH2+]1	ZINC000038327484	343373780	/nfs/dbraw/zinc/37/37/80/343373780.db2.gz	ILRBBHJXTYIHTP-YFKPBYRVSA-N	-2	3	224.153	-1.520	40	0	in-vitro	BAABHL
N[C@@H](Cn1cc(C(=O)[O-])nn1)C(=O)[O-]	ZINC000064573062	388669485	/nfs/dbraw/zinc/66/94/85/388669485.db2.gz	FOAQSAOIBZTITH-VKHMYHEASA-N	-2	3	200.154	-1.612	40	0		BAABHL
N[C@@H](CS(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000072232709	384201417	/nfs/dbraw/zinc/20/14/17/384201417.db2.gz	YHSXWWYGUSVWLO-IMJSIDKUSA-N	-2	3	224.238	-2.441	40	0		BAABHL
c1cnc(-c2nn[n-]n2)c(-c2nn[n-]n2)n1	ZINC000095251679	349868369	/nfs/dbraw/zinc/86/83/69/349868369.db2.gz	CBJAEVFEWZSWOH-UHFFFAOYSA-N	-2	3	216.168	-1.163	40	0		BAABHL
c1cnc(-c2nnn[n-]2)c(-c2nn[n-]n2)n1	ZINC000095251679	349868367	/nfs/dbraw/zinc/86/83/67/349868367.db2.gz	CBJAEVFEWZSWOH-UHFFFAOYSA-N	-2	3	216.168	-1.163	40	0		BAABHL
c1cnc(-c2nnn[n-]2)c(-c2nnn[n-]2)n1	ZINC000095251679	349868366	/nfs/dbraw/zinc/86/83/66/349868366.db2.gz	CBJAEVFEWZSWOH-UHFFFAOYSA-N	-2	3	216.168	-1.163	40	0		BAABHL
N[C@H](Cn1cc(C(=O)[O-])nn1)C(=O)[O-]	ZINC000208505903	370553577	/nfs/dbraw/zinc/55/35/77/370553577.db2.gz	FOAQSAOIBZTITH-GSVOUGTGSA-N	-2	3	200.154	-1.612	40	0		BAABHL
N[C@]1(C(=O)[O-])CS(=O)(=O)[C@@H]2[C@@H](C(=O)[O-])[C@@H]21	ZINC000230469601	386438477	/nfs/dbraw/zinc/43/84/77/386438477.db2.gz	AVDUGNCTZRCAHH-ADXDAQDCSA-N	-2	3	235.217	-2.104	40	0	in-vitro	BAABHL
N[C@]1(C(=O)[O-])CS(=O)(=O)[C@H]2[C@@H]1[C@H]2C(=O)[O-]	ZINC000255963339	384279748	/nfs/dbraw/zinc/27/97/48/384279748.db2.gz	AVDUGNCTZRCAHH-PAMHENJLSA-N	-2	3	235.217	-2.104	40	0	in-vitro	BAABHL
Nc1nc2nc(OS(=O)(=O)[O-])nc-2c(N)[n-]1	ZINC000604971565	411319488	/nfs/dbraw/zinc/31/94/88/411319488.db2.gz	NWNQSDFNVDVPIY-UHFFFAOYSA-N	-2	3	246.208	-1.301	40	0		BAABHL