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(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCN1CCCC1	ZINC000009831332	555533147	/nfs/dbraw/zinc/53/31/47/555533147.db2.gz	WOXPVAWMRKZFML-UHFFFAOYSA-N	0	3	462.529	2.376	10	0		JEAEHN
CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1csc(SC)n1)CC2	ZINC000014752170	521657477	/nfs/dbraw/zinc/65/74/77/521657477.db2.gz	DWIMHWWQHKVZQI-HNNXBMFYSA-N	0	3	492.671	2.121	10	0		JEAEHN
Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1	ZINC000033250207	526794721	/nfs/dbraw/zinc/79/47/21/526794721.db2.gz	PQYRAKVRYBWHMT-UHFFFAOYSA-N	0	3	454.575	2.468	10	0		JEAEHN
O=C(c1ccccc1F)N(CCS(=O)(=O)N1CCNCC1)C1CCN(Cc2ccccc2)CC1	ZINC000046140972	526804307	/nfs/dbraw/zinc/80/43/07/526804307.db2.gz	VFMKVSQURFQLSD-UHFFFAOYSA-N	0	3	488.629	2.168	10	0		JEAEHN
CCCCC(=O)[C@@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C	ZINC000022055338	555866980	/nfs/dbraw/zinc/86/69/80/555866980.db2.gz	FYMSHCAMTMCRSQ-AKNXJOMVSA-N	0	3	483.694	2.283	10	0	in-vitro	JEAEHN
CCCCC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/CO)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)C(C)C	ZINC000022055342	555866985	/nfs/dbraw/zinc/86/69/85/555866985.db2.gz	FYMSHCAMTMCRSQ-WZPZHGBSSA-N	0	3	483.694	2.283	10	0	in-vitro	JEAEHN
O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1noc2ncnc(N3CCOCC3)c21	ZINC000020993697	195263174	/nfs/dbraw/zinc/26/31/74/195263174.db2.gz	CWKCNHLWDIKUKR-UHFFFAOYSA-N	0	3	454.506	2.236	10	0		JEAEHN
CCN1CCC(N2C[C@H](NC(=O)c3cccc(Cn4nc(C)cc4C)c3)C[C@H]2C(=O)OC)CC1	ZINC000014995465	521569291	/nfs/dbraw/zinc/56/92/91/521569291.db2.gz	FCDIHUFCQLIBNN-VWNXMTODSA-N	0	3	467.614	2.378	10	0		JEAEHN
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	ZINC000014951842	519819768	/nfs/dbraw/zinc/81/97/68/519819768.db2.gz	WKJJKOCFFPMSNU-NYVOZVTQSA-N	0	3	450.583	2.371	10	0		JEAEHN
O=C(CCN(C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1)N1CCNCC1	ZINC000015862692	556035810	/nfs/dbraw/zinc/03/58/10/556035810.db2.gz	VLIGNDWCPLZFTA-UHFFFAOYSA-N	0	3	470.639	2.164	10	0		JEAEHN
COCCNC(=O)c1cc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)ccc1N1CC[NH2+]CC1	ZINC000021664343	523922029	/nfs/dbraw/zinc/92/20/29/523922029.db2.gz	DXKXBJIWIPCGNP-UHFFFAOYSA-N	0	3	460.600	2.198	10	0		JEAEHN
COCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CC[NH2+]CC1	ZINC000033121117	523922832	/nfs/dbraw/zinc/92/28/32/523922832.db2.gz	JLIPPQZUMAAAJC-UHFFFAOYSA-N	0	3	472.611	2.152	10	0		JEAEHN
CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@H](c2ccccc2)NC1=O	ZINC000035964447	569738158	/nfs/dbraw/zinc/73/81/58/569738158.db2.gz	FIIVUGMGKBXNHS-URXFXBBRSA-N	0	3	475.593	2.158	10	0		JEAEHN
CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1csc(SC)n1)CC2	ZINC000014752168	521640140	/nfs/dbraw/zinc/64/01/40/521640140.db2.gz	DWIMHWWQHKVZQI-OAHLLOKOSA-N	0	3	492.671	2.121	10	0		JEAEHN
CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@@H](c2ccccc2)NC1=O	ZINC000035964452	569738330	/nfs/dbraw/zinc/73/83/30/569738330.db2.gz	FIIVUGMGKBXNHS-ZJSXRUAMSA-N	0	3	475.593	2.158	10	0		JEAEHN
O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCCN1CCCC1	ZINC000009831563	555534048	/nfs/dbraw/zinc/53/40/48/555534048.db2.gz	MBDKNGYDUGLBNN-UHFFFAOYSA-N	0	3	458.566	2.432	10	0		JEAEHN
CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@H](c2ccccc2)NC1=O	ZINC000035964450	569738320	/nfs/dbraw/zinc/73/83/20/569738320.db2.gz	FIIVUGMGKBXNHS-QPPBQGQZSA-N	0	3	475.593	2.158	10	0		JEAEHN
CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@@H](c2ccccc2)NC1=O	ZINC000035964449	569738327	/nfs/dbraw/zinc/73/83/27/569738327.db2.gz	FIIVUGMGKBXNHS-XUZZJYLKSA-N	0	3	475.593	2.158	10	0		JEAEHN
CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3F)CC2)(c2ccccc2F)C1=O	ZINC000012245581	521758108	/nfs/dbraw/zinc/75/81/08/521758108.db2.gz	YTLQEBLXNFFQFL-SANMLTNESA-N	0	3	484.547	2.262	10	0		JEAEHN
CCOc1cc(CNCCSc2nnnn2C)ccc1Oc1nnnn1-c1ccccc1	ZINC000013729615	555602530	/nfs/dbraw/zinc/60/25/30/555602530.db2.gz	MHGSMDPHKIWZSC-UHFFFAOYSA-N	0	3	453.532	2.259	10	0		JEAEHN
CN(C)CCN1C(=O)C[C@](CC(=O)N2CCN(c3ccccc3F)CC2)(c2ccccc2F)C1=O	ZINC000012245582	521757484	/nfs/dbraw/zinc/75/74/84/521757484.db2.gz	YTLQEBLXNFFQFL-AREMUKBSSA-N	0	3	484.547	2.262	10	0		JEAEHN
COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cc(OC)c(O)c(OC)c1)CC2	ZINC000014748640	523804554	/nfs/dbraw/zinc/80/45/54/523804554.db2.gz	AGQXLURAXCLRJR-UHFFFAOYSA-N	0	3	484.553	2.250	10	0		JEAEHN
COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2cccc(Cl)c2)N1C	ZINC000035442557	560079760	/nfs/dbraw/zinc/07/97/60/560079760.db2.gz	XCGFBKKBOPVXOH-GNXKAVGDSA-N	0	3	463.022	2.131	10	0	biogenic	JEAEHN
Cc1cccc(N2CCN(C(=O)c3ccc(N4CCNCC4)c(NS(C)(=O)=O)c3)CC2)c1C	ZINC000096495053	130106629	/nfs/dbraw/zinc/10/66/29/130106629.db2.gz	OMQNWKVQMJEONX-UHFFFAOYSA-N	0	3	471.627	2.047	10	0		JEAEHN
CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)cc1	ZINC000033121287	521412903	/nfs/dbraw/zinc/41/29/03/521412903.db2.gz	CLDBKGKLPYDYJD-UHFFFAOYSA-N	0	3	472.611	2.322	10	0		JEAEHN