smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)Cc1cc(C(=O)N2CCc3c4ccccc4[nH]c3[C@H]2C2CCCCC2)[n-]c(=O)n1	ZINC000012749740	519428556	/nfs/dbraw/zinc/42/85/56/519428556.db2.gz	NOVWAGPHISSFCN-XMMPIXPASA-N	-1	3	432.568	4.770	10	0		IJAEHM
O=C(CSc1ccccc1Cl)Nc1cccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)c1	ZINC000020508222	527045129	/nfs/dbraw/zinc/04/51/29/527045129.db2.gz	YKADHKGLAGKRCK-UHFFFAOYSA-N	-1	3	438.892	4.747	10	0		IJAEHM
O=C(Nc1ccc(Br)cc1)N1[N-]C(=O)[C@H](c2ccccc2)[C@@H]1c1ccccc1	ZINC000003802924	562938301	/nfs/dbraw/zinc/93/83/01/562938301.db2.gz	LMUQHXHWJWQXSD-UXHICEINSA-N	-1	3	436.309	4.853	10	0	in-vitro	IJAEHM
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N[C@H]3CC(C)(C)CC(=O)[C@@H]32)c(Cl)c1[O-]	ZINC000048534582	569258116	/nfs/dbraw/zinc/25/81/16/569258116.db2.gz	LCAMALWZDGVNQK-FASAQXTFSA-N	-1	3	431.960	4.758	10	0		IJAEHM
C[C@H](Cc1ccccc1)n1c(=O)c2c(ccnc2C(F)(F)F)nc1-c1ccccc1[O-]	ZINC000043013031	563116534	/nfs/dbraw/zinc/11/65/34/563116534.db2.gz	KLURSWGCQQKDCT-CQSZACIVSA-N	-1	3	425.410	4.987	10	0		IJAEHM
CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013823642	563010318	/nfs/dbraw/zinc/01/03/18/563010318.db2.gz	HPHOQTPUEWOTNY-UHFFFAOYSA-N	-1	3	436.947	4.921	10	0		IJAEHM
CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013823642	563010319	/nfs/dbraw/zinc/01/03/19/563010319.db2.gz	HPHOQTPUEWOTNY-UHFFFAOYSA-N	-1	3	436.947	4.921	10	0		IJAEHM
O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)c1[n-]nc2c1COc1ccccc1-2	ZINC000021152209	527167439	/nfs/dbraw/zinc/16/74/39/527167439.db2.gz	NZNPGAXMYIZRCG-UHFFFAOYSA-N	-1	3	435.487	4.883	10	0		IJAEHM
O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)c1n[n-]c2c1COc1ccccc1-2	ZINC000021152209	527167445	/nfs/dbraw/zinc/16/74/45/527167445.db2.gz	NZNPGAXMYIZRCG-UHFFFAOYSA-N	-1	3	435.487	4.883	10	0		IJAEHM
O=C(Nc1ccc(Br)cc1)N1[N-]C(=O)[C@@H](c2ccccc2)[C@H]1c1ccccc1	ZINC000013831209	563011143	/nfs/dbraw/zinc/01/11/43/563011143.db2.gz	LMUQHXHWJWQXSD-VQTJNVASSA-N	-1	3	436.309	4.853	10	0	in-vitro	IJAEHM
[O-]c1csc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(Cl)cc2)n1	ZINC000072414811	563168545	/nfs/dbraw/zinc/16/85/45/563168545.db2.gz	UJDNKFDRJWNSEG-MRXNPFEDSA-N	-1	3	434.746	4.883	10	0		IJAEHM
CCOc1ccc(Cl)cc1C(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)cc1	ZINC000021027715	521014960	/nfs/dbraw/zinc/01/49/60/521014960.db2.gz	GALMWXAYSJARCW-UHFFFAOYSA-N	-1	3	436.851	4.667	10	0		IJAEHM
CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1[N-]S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1	ZINC000001047115	555611261	/nfs/dbraw/zinc/61/12/61/555611261.db2.gz	DUALNALUQKUVMH-FNDUUJAJSA-N	-1	3	434.505	4.915	10	0		IJAEHM
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCc4ccccc4)CC3)cc2)cc1	ZINC000033274528	556558573	/nfs/dbraw/zinc/55/85/73/556558573.db2.gz	YBKPRXJBSVNOFM-UHFFFAOYSA-N	-1	3	448.588	4.959	10	0		IJAEHM
Nc1nc2ccc(-c3cnc(Cl)c([N-]S(=O)(=O)c4ccc(F)cc4)c3)cc2s1	ZINC000072180713	563166952	/nfs/dbraw/zinc/16/69/52/563166952.db2.gz	NCRYSHBHDZWERB-UHFFFAOYSA-N	-1	3	434.905	4.534	10	0		IJAEHM
CC(C)Cc1cc(C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2C2CCCCC2)[n-]c(=O)n1	ZINC000012749738	519429961	/nfs/dbraw/zinc/42/99/61/519429961.db2.gz	NOVWAGPHISSFCN-DEOSSOPVSA-N	-1	3	432.568	4.770	10	0		IJAEHM
[O-]c1csc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc(Cl)cc2)n1	ZINC000072414810	563168502	/nfs/dbraw/zinc/16/85/02/563168502.db2.gz	UJDNKFDRJWNSEG-INIZCTEOSA-N	-1	3	434.746	4.883	10	0		IJAEHM
Cc1ccc(S(=O)(=O)Nc2[n-]c(=S)ncc2Cc2ccc(OCC(C)C)cc2)cc1	ZINC000020368320	569584333	/nfs/dbraw/zinc/58/43/33/569584333.db2.gz	DQECLKFIFFLCLB-UHFFFAOYSA-N	-1	3	443.594	4.500	10	0		IJAEHM
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N[C@@H]3CC(C)(C)CC(=O)[C@@H]32)c(Cl)c1[O-]	ZINC000048534580	569258113	/nfs/dbraw/zinc/25/81/13/569258113.db2.gz	LCAMALWZDGVNQK-ZNZDAUKMSA-N	-1	3	431.960	4.758	10	0		IJAEHM
CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1[N-]S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1	ZINC000001047114	555611173	/nfs/dbraw/zinc/61/11/73/555611173.db2.gz	DUALNALUQKUVMH-PHEKWQANSA-N	-1	3	434.505	4.915	10	0		IJAEHM
Cc1nn(-c2ccccc2)c2c1[C@@H](c1c(Cl)cccc1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000021658640	527553978	/nfs/dbraw/zinc/55/39/78/527553978.db2.gz	DHPQYNAWBZGCDX-INIZCTEOSA-N	-1	3	440.290	4.514	10	0		IJAEHM
O=C(Nc1ccccc1Sc1nnc(Br)[n-]1)c1ccc(C(F)(F)F)cc1	ZINC000033114950	556554256	/nfs/dbraw/zinc/55/42/56/556554256.db2.gz	RXSODDLSWMHEEJ-UHFFFAOYSA-N	-1	3	443.248	4.990	10	0		IJAEHM
O=C(Nc1ccccc1Sc1nc(Br)n[n-]1)c1ccc(C(F)(F)F)cc1	ZINC000033114950	556554258	/nfs/dbraw/zinc/55/42/58/556554258.db2.gz	RXSODDLSWMHEEJ-UHFFFAOYSA-N	-1	3	443.248	4.990	10	0		IJAEHM
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N[C@@H]3CC(C)(C)CC(=O)[C@H]32)c(Cl)c1[O-]	ZINC000048534584	569258097	/nfs/dbraw/zinc/25/80/97/569258097.db2.gz	LCAMALWZDGVNQK-VMDGZTHMSA-N	-1	3	431.960	4.758	10	0		IJAEHM
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc3ccccc3cc2[O-])cc1	ZINC000040585163	563105452	/nfs/dbraw/zinc/10/54/52/563105452.db2.gz	ZYTBICDVDQSEIG-UHFFFAOYSA-N	-1	3	426.538	4.608	10	0		IJAEHM
COc1c2ccoc2c(Oc2c3ccoc3c([O-])c3oc(=O)ccc23)c2oc(=O)ccc12	ZINC000014687447	569162210	/nfs/dbraw/zinc/16/22/10/569162210.db2.gz	QYUOMKFQMCEXAF-UHFFFAOYSA-N	-1	3	432.340	4.898	10	0	biogenic	IJAEHM
O=C(Nc1nc2cc([N-]S(=O)(=O)Cc3ccccc3)ccc2s1)C1CCCCC1	ZINC000015870234	568851722	/nfs/dbraw/zinc/85/17/22/568851722.db2.gz	HEFYBFVJTMOMEC-UHFFFAOYSA-N	-1	3	429.567	4.757	10	0		IJAEHM
CC(C)CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1	ZINC000033274492	556558584	/nfs/dbraw/zinc/55/85/84/556558584.db2.gz	MYLGUAAFSMQSBG-UHFFFAOYSA-N	-1	3	440.609	4.560	10	0		IJAEHM
C[C@@H](Cc1ccccc1)n1c(=O)c2c(ccnc2C(F)(F)F)nc1-c1ccccc1[O-]	ZINC000043013028	563116565	/nfs/dbraw/zinc/11/65/65/563116565.db2.gz	KLURSWGCQQKDCT-AWEZNQCLSA-N	-1	3	425.410	4.987	10	0		IJAEHM
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N[C@H]3CC(C)(C)CC(=O)[C@H]32)c(Cl)c1[O-]	ZINC000048534587	569258053	/nfs/dbraw/zinc/25/80/53/569258053.db2.gz	LCAMALWZDGVNQK-AGRHKRQWSA-N	-1	3	431.960	4.758	10	0		IJAEHM
Cc1nn(-c2ccccc2)c2c1[C@H](c1c(Cl)cccc1Cl)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000021658638	527554115	/nfs/dbraw/zinc/55/41/15/527554115.db2.gz	DHPQYNAWBZGCDX-MRXNPFEDSA-N	-1	3	440.290	4.514	10	0		IJAEHM