smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1CCC[C@@]2(CC1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000072394473	518860360	/nfs/dbraw/zinc/86/03/60/518860360.db2.gz	YUZAXPMNNORLPL-WMZHIEFXSA-N	0	3	432.586	2.643	40	30		IFEBHN
C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC2CCN(C)CC2)S1(=O)=O	ZINC000219187495	568884564	/nfs/dbraw/zinc/88/45/64/568884564.db2.gz	GFKZOGPDVJTVDW-UHFFFAOYSA-N	0	3	437.565	2.992	40	30		IFEBHN
C#CCOc1cccc(CN2CCC[C@@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c1	ZINC000012219518	569224950	/nfs/dbraw/zinc/22/49/50/569224950.db2.gz	AJWXTQGAABACBI-OAQYLSRUSA-N	0	3	431.540	2.959	40	30		IFEBHN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)O[C@@H](C)COC)C1	ZINC000004327744	132271629	/nfs/dbraw/zinc/27/16/29/132271629.db2.gz	VRNMYRSDOYQESS-YESZJQIVSA-N	0	3	440.500	2.595	40	30		IFEBHN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)O[C@H](C)COC)C1	ZINC000102691343	557305505	/nfs/dbraw/zinc/30/55/05/557305505.db2.gz	VRNMYRSDOYQESS-IXDOHACOSA-N	0	3	440.500	2.595	40	30		IFEBHN
C=CCOc1c(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568247	568854754	/nfs/dbraw/zinc/85/47/54/568854754.db2.gz	SBFAQRNVKSJQEA-GOSISDBHSA-N	0	3	440.544	2.560	40	30		IFEBHN
C=CCOc1c(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568247	568854757	/nfs/dbraw/zinc/85/47/57/568854757.db2.gz	SBFAQRNVKSJQEA-GOSISDBHSA-N	0	3	440.544	2.560	40	30		IFEBHN
C=CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12	ZINC000012363550	518879548	/nfs/dbraw/zinc/87/95/48/518879548.db2.gz	YDQQYFHSOXIFBE-PIXQIBFHSA-N	0	3	427.504	2.694	40	30		IFEBHN
CC1=C2[C@H]3OC(=O)[C@@H](CN4C[C@H]5C[C@@H](C4)Cn4c(=O)cccc45)[C@@H]3CC[C@@]2(C)C=CC1=O	ZINC000217379534	557168623	/nfs/dbraw/zinc/16/86/23/557168623.db2.gz	IZUSIXUHJQYHRF-OXOSUPNGSA-N	0	3	434.536	2.681	40	30		IFEBHN
C[C@@H]1CC[C@H]2[C@H](CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13	ZINC000217445283	557169446	/nfs/dbraw/zinc/16/94/46/557169446.db2.gz	XSIDNRVZPCLOKP-TVQWBSBGSA-N	0	3	438.568	2.793	40	30		IFEBHN
CCCN(CCC)[C@@H](C)C(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306134868	569286638	/nfs/dbraw/zinc/28/66/38/569286638.db2.gz	OAEXMUPOACDYMM-ZCVJKFOLSA-N	0	3	443.592	2.652	40	30		IFEBHN
CN(C)CCN1C[C@@H]2N(C(=O)c3cccc(C#N)c3)CC[C@@]2(c2ccccc2)CCC1=O	ZINC000306125824	569286565	/nfs/dbraw/zinc/28/65/65/569286565.db2.gz	DDBJHNRJKUUGSL-JYFHCDHNSA-N	0	3	430.552	2.895	40	30		IFEBHN
CN(C)CCN1C[C@H]2N(C(=O)c3cccc(C#N)c3)CC[C@]2(c2ccccc2)CCC1=O	ZINC000306125823	569286538	/nfs/dbraw/zinc/28/65/38/569286538.db2.gz	DDBJHNRJKUUGSL-BVAGGSTKSA-N	0	3	430.552	2.895	40	30		IFEBHN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)O[C@@H](C)COC)C1	ZINC000102691345	557305403	/nfs/dbraw/zinc/30/54/03/557305403.db2.gz	VRNMYRSDOYQESS-ULQDDVLXSA-N	0	3	440.500	2.595	40	30		IFEBHN
CC(C)(O)C#Cc1ccc(CN2C[C@@H](c3cccc(F)c3)[C@]3(C2)COCCC(=O)N3)cc1	ZINC000019080863	568853339	/nfs/dbraw/zinc/85/33/39/568853339.db2.gz	ZSRQBJNTODTFTR-OZXSUGGESA-N	0	3	436.527	2.823	40	30		IFEBHN
CCCN(CCC)[C@@H](C)C(=O)N1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306134867	569286521	/nfs/dbraw/zinc/28/65/21/569286521.db2.gz	OAEXMUPOACDYMM-XZDHIHRUSA-N	0	3	443.592	2.652	40	30		IFEBHN
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12	ZINC000100184970	555553202	/nfs/dbraw/zinc/55/32/02/555553202.db2.gz	YDQQYFHSOXIFBE-ZUVQJFRASA-N	0	3	427.504	2.694	40	30		IFEBHN
C=CCN1CCC[C@]2(CC1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000248181201	569207504	/nfs/dbraw/zinc/20/75/04/569207504.db2.gz	YUZAXPMNNORLPL-XXBNENTESA-N	0	3	432.586	2.643	40	30		IFEBHN
C=CCN1CCC[C@]2(CC1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000072394474	518860742	/nfs/dbraw/zinc/86/07/42/518860742.db2.gz	YUZAXPMNNORLPL-CVDCTZTESA-N	0	3	432.586	2.643	40	30		IFEBHN
C=CCN(Cc1ccc(C(=O)NC2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224474742	556628357	/nfs/dbraw/zinc/62/83/57/556628357.db2.gz	NFXQKNFORBMIQI-UHFFFAOYSA-N	0	3	427.570	2.888	40	30		IFEBHN
C=CCN1CCC[C@@]2(CC1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000248181199	556686449	/nfs/dbraw/zinc/68/64/49/556686449.db2.gz	YUZAXPMNNORLPL-AUSIDOKSSA-N	0	3	432.586	2.643	40	30		IFEBHN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)O[C@H](C)COC)C1	ZINC000102691348	557305386	/nfs/dbraw/zinc/30/53/86/557305386.db2.gz	VRNMYRSDOYQESS-IKGGRYGDSA-N	0	3	440.500	2.595	40	30		IFEBHN
CN(C)CCN1C[C@@H]2N(C(=O)c3cccc(C#N)c3)CC[C@]2(c2ccccc2)CCC1=O	ZINC000306125825	569286506	/nfs/dbraw/zinc/28/65/06/569286506.db2.gz	DDBJHNRJKUUGSL-OZXSUGGESA-N	0	3	430.552	2.895	40	30		IFEBHN
C#CCOc1cccc(CN2CCC[C@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c1	ZINC000012219519	569224916	/nfs/dbraw/zinc/22/49/16/569224916.db2.gz	AJWXTQGAABACBI-NRFANRHFSA-N	0	3	431.540	2.959	40	30		IFEBHN
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)N1CCN(C(C)=O)CC1)C2	ZINC000049171693	519345985	/nfs/dbraw/zinc/34/59/85/519345985.db2.gz	PHMZYPZTABWRLR-GOTSBHOMSA-N	0	3	434.584	2.957	40	30	biogenic,in-vitro	IFEBHN
C=CCOc1c(C[N@@H+]2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568249	568854428	/nfs/dbraw/zinc/85/44/28/568854428.db2.gz	SBFAQRNVKSJQEA-SFHVURJKSA-N	0	3	440.544	2.560	40	30		IFEBHN
C=CCOc1c(C[N@H+]2CCC[C@H](c3cc(=O)[n-]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568249	568854429	/nfs/dbraw/zinc/85/44/29/568854429.db2.gz	SBFAQRNVKSJQEA-SFHVURJKSA-N	0	3	440.544	2.560	40	30		IFEBHN
CCCN(CCC)[C@@H](C)C(=O)N1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306134866	569286664	/nfs/dbraw/zinc/28/66/64/569286664.db2.gz	OAEXMUPOACDYMM-PTLVVNQVSA-N	0	3	443.592	2.652	40	30		IFEBHN
COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCc3cccc(C#N)c3)n2)cc1	ZINC000067902075	291346172	/nfs/dbraw/zinc/34/61/72/291346172.db2.gz	QOKDTAQNWPEKRB-CJRSTVEYSA-N	0	3	443.507	2.760	40	30	biogenic,in-vitro	IFEBHN
CN(C)CCN1C[C@H]2N(C(=O)c3cccc(C#N)c3)CC[C@@]2(c2ccccc2)CCC1=O	ZINC000306125826	569286525	/nfs/dbraw/zinc/28/65/25/569286525.db2.gz	DDBJHNRJKUUGSL-ZEQKJWHPSA-N	0	3	430.552	2.895	40	30		IFEBHN
C=CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12	ZINC000012363547	518877244	/nfs/dbraw/zinc/87/72/44/518877244.db2.gz	YDQQYFHSOXIFBE-BILGYAHESA-N	0	3	427.504	2.694	40	30		IFEBHN
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCCN1CCOCC1)C2	ZINC000049171698	519345964	/nfs/dbraw/zinc/34/59/64/519345964.db2.gz	XXVAVZZWLVVVAP-GOTSBHOMSA-N	0	3	436.600	2.715	40	30	biogenic,in-vitro	IFEBHN
C=C(C)Cn1nc(C)c(C[NH+]2CCC(c3cc(=O)[n-]c(N4CCOCC4)n3)CC2)c1C	ZINC000019577985	568854816	/nfs/dbraw/zinc/85/48/16/568854816.db2.gz	LUNJBGJECNAPOL-UHFFFAOYSA-N	0	3	426.565	2.788	40	30		IFEBHN
C#CCOCCOCCOCCOCCOP(OCCC#N)N(C(C)C)C(C)C	ZINC000219027158	569461430	/nfs/dbraw/zinc/46/14/30/569461430.db2.gz	HEBYJWFLALAISI-UHFFFAOYSA-N	0	3	432.498	2.979	40	30		IFEBHN
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@H]5C[C@@H](C4)Cn4c(=O)cccc45)[C@H]3[C@@H]3O[C@]312	ZINC000217386766	557168588	/nfs/dbraw/zinc/16/85/88/557168588.db2.gz	GGXUQTMSZWUDNK-DZHGQIFOSA-N	0	3	438.568	2.793	40	30		IFEBHN
CCCN(CCC)[C@@H](C)C(=O)N1CCOC[C@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306134865	569286640	/nfs/dbraw/zinc/28/66/40/569286640.db2.gz	OAEXMUPOACDYMM-LEEZEASISA-N	0	3	443.592	2.652	40	30		IFEBHN