smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O	ZINC000036613158	520782644	/nfs/dbraw/zinc/78/26/44/520782644.db2.gz	KBKUTXNDFUPYCE-FQEVSTJZSA-N	0	3	428.460	3.070	40	30		IGEBHN
C=CCN(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000224482686	556629847	/nfs/dbraw/zinc/62/98/47/556629847.db2.gz	RPLSROQOAJBGKW-UHFFFAOYSA-N	0	3	435.977	3.008	40	30		IGEBHN
C=CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCCN12	ZINC000012363555	518877701	/nfs/dbraw/zinc/87/77/01/518877701.db2.gz	JNHADTJUPUDAGI-BILGYAHESA-N	0	3	427.504	3.088	40	30		IGEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1	ZINC000061991217	557829699	/nfs/dbraw/zinc/82/96/99/557829699.db2.gz	SGDNDBSJHXDOKR-WCQONYCWSA-N	0	3	440.584	3.344	40	30		IGEBHN
C=CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCCN12	ZINC000012363557	518878786	/nfs/dbraw/zinc/87/87/86/518878786.db2.gz	JNHADTJUPUDAGI-PIXQIBFHSA-N	0	3	427.504	3.088	40	30		IGEBHN
C=CCN(Cc1ccc(C(=O)NC2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224480249	556629899	/nfs/dbraw/zinc/62/98/99/556629899.db2.gz	GETYWPHTPWIECN-UHFFFAOYSA-N	0	3	441.597	3.196	40	30		IGEBHN
CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O	ZINC000036613157	520774005	/nfs/dbraw/zinc/77/40/05/520774005.db2.gz	KBKUTXNDFUPYCE-HXUWFJFHSA-N	0	3	428.460	3.070	40	30		IGEBHN
C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)N1CCN(CCOC)CC1)C2	ZINC000049171881	519282176	/nfs/dbraw/zinc/28/21/76/519282176.db2.gz	UVDIBTKJUCOEFZ-GOTSBHOMSA-N	0	3	438.616	3.219	40	30	biogenic,in-vitro	IGEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@@H]43)CC2)c1	ZINC000061991221	557829803	/nfs/dbraw/zinc/82/98/03/557829803.db2.gz	SGDNDBSJHXDOKR-SDLUQVTBSA-N	0	3	440.584	3.344	40	30		IGEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1	ZINC000061991218	557829785	/nfs/dbraw/zinc/82/97/85/557829785.db2.gz	SGDNDBSJHXDOKR-WJXVZKHPSA-N	0	3	440.584	3.344	40	30		IGEBHN
CCCn1c2nnc(SCC(=O)C(C#N)c3nc(C)cs3)n2c2ccccc2c1=O	ZINC000009634041	569297437	/nfs/dbraw/zinc/29/74/37/569297437.db2.gz	WQNHFVSDTPFPKB-CQSZACIVSA-N	0	3	438.538	3.188	40	30		IGEBHN
N#Cc1ccc(CN2CC[C@@]3(C2)CCc2nnc(C(=O)NC4CCCCC4)n2CC3)cc1	ZINC000306135552	569286560	/nfs/dbraw/zinc/28/65/60/569286560.db2.gz	OUQINYYZZDVWQK-VWLOTQADSA-N	0	3	432.572	3.441	40	30		IGEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)CC2)c1	ZINC000061991220	557829799	/nfs/dbraw/zinc/82/97/99/557829799.db2.gz	SGDNDBSJHXDOKR-FAXZPQNASA-N	0	3	440.584	3.344	40	30		IGEBHN
N#Cc1ccc(CN2CC[C@]3(C2)CCc2nnc(C(=O)NC4CCCCC4)n2CC3)cc1	ZINC000306135551	569286748	/nfs/dbraw/zinc/28/67/48/569286748.db2.gz	OUQINYYZZDVWQK-RUZDIDTESA-N	0	3	432.572	3.441	40	30		IGEBHN
CN(C)CCNc1nc(Nc2cccc(C#N)c2)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000329045999	569322214	/nfs/dbraw/zinc/32/22/14/569322214.db2.gz	TYUPDCNLLSYAML-UHFFFAOYSA-N	0	3	442.445	3.475	40	30		IGEBHN
COc1ccc(C2C3=C(CC[C@@H](CN(C)C)C3=O)OC3=C2C(=O)[C@H](CN(C)C)CC3)cc1	ZINC000001588172	555704486	/nfs/dbraw/zinc/70/44/86/555704486.db2.gz	SJVGJIZBTJFHHM-ROUUACIJSA-N	0	3	438.568	3.399	40	30		IGEBHN
CCCn1c2nnc(SCC(=O)C(C#N)c3nc(C)cs3)n2c2ccccc2c1=O	ZINC000009634042	569297469	/nfs/dbraw/zinc/29/74/69/569297469.db2.gz	WQNHFVSDTPFPKB-AWEZNQCLSA-N	0	3	438.538	3.188	40	30		IGEBHN
C#CCOc1ccc(C[NH+]2CCC(c3cc(=O)[n-]c(N4CCCC4)n3)CC2)cc1OCC	ZINC000057760560	518324558	/nfs/dbraw/zinc/32/45/58/518324558.db2.gz	GSSSCCYOGLTEHO-UHFFFAOYSA-N	0	3	436.556	3.160	40	30		IGEBHN
CN(C)CCNc1nc(Nc2ccccc2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000329017893	569321854	/nfs/dbraw/zinc/32/18/54/569321854.db2.gz	NNPJLYRAIHRMJS-UHFFFAOYSA-N	0	3	442.445	3.475	40	30		IGEBHN
C#CCOc1cccc(C[N@H+]2C[C@@H](c3ccc(OC)cc3)[C@H](c3cc(=O)[n-]c(C)n3)C2)c1	ZINC000019285510	568853547	/nfs/dbraw/zinc/85/35/47/568853547.db2.gz	RVQSAIAUIAHWDC-BJKOFHAPSA-N	0	3	429.520	3.482	40	30		IGEBHN
C#CCOc1cccc(C[N@@H+]2C[C@@H](c3ccc(OC)cc3)[C@H](c3cc(=O)[n-]c(C)n3)C2)c1	ZINC000019285510	568853548	/nfs/dbraw/zinc/85/35/48/568853548.db2.gz	RVQSAIAUIAHWDC-BJKOFHAPSA-N	0	3	429.520	3.482	40	30		IGEBHN
C=CCN(c1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1)S(C)(=O)=O	ZINC000216939931	568871238	/nfs/dbraw/zinc/87/12/38/568871238.db2.gz	FYQSVSZRSLWNHH-UHFFFAOYSA-N	0	3	443.569	3.364	40	30		IGEBHN
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H]1CCCCN12	ZINC000100206600	555702510	/nfs/dbraw/zinc/70/25/10/555702510.db2.gz	JNHADTJUPUDAGI-ZUVQJFRASA-N	0	3	427.504	3.088	40	30		IGEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)CC2)c1	ZINC000061991223	557829790	/nfs/dbraw/zinc/82/97/90/557829790.db2.gz	BWCCPKOGNYJWSN-JVMIVFNJSA-N	0	3	440.584	3.343	40	30		IGEBHN
COc1ccc(C2C3=C(CC[C@H](CN(C)C)C3=O)OC3=C2C(=O)[C@H](CN(C)C)CC3)cc1	ZINC000001588171	555704549	/nfs/dbraw/zinc/70/45/49/555704549.db2.gz	SJVGJIZBTJFHHM-VSOVRNOCSA-N	0	3	438.568	3.399	40	30		IGEBHN
COc1ccc(C2C3=C(CC[C@H](CN(C)C)C3=O)OC3=C2C(=O)[C@@H](CN(C)C)CC3)cc1	ZINC000001588173	555704427	/nfs/dbraw/zinc/70/44/27/555704427.db2.gz	SJVGJIZBTJFHHM-QZTJIDSGSA-N	0	3	438.568	3.399	40	30		IGEBHN
CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCN(C)CC1	ZINC000059489985	557826117	/nfs/dbraw/zinc/82/61/17/557826117.db2.gz	AQTMRGJKFYNEEW-UHFFFAOYSA-N	0	3	439.582	3.391	40	30		IGEBHN