smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N@H+]1CCC[C@@]2(CC1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000072394473	518860354	/nfs/dbraw/zinc/86/03/54/518860354.db2.gz	YUZAXPMNNORLPL-WMZHIEFXSA-N	1	1	432.586	2.643	40	30		IFEBMO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12	ZINC000100202053	555695003	/nfs/dbraw/zinc/69/50/03/555695003.db2.gz	UWZWMUVFZUQWAW-IMIIHFCZSA-N	1	1	443.503	2.707	40	30		IFEBMO
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000409006742	556916335	/nfs/dbraw/zinc/91/63/35/556916335.db2.gz	KOGVBYGWQKIQAZ-XDHOZWIPSA-N	1	1	429.393	2.609	40	30		IFEBMO
C#CCOc1cccc(C[N@@H+]2CCC[C@@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c1	ZINC000012219518	569224949	/nfs/dbraw/zinc/22/49/49/569224949.db2.gz	AJWXTQGAABACBI-OAQYLSRUSA-N	1	1	431.540	2.959	40	30		IFEBMO
C#CCOc1ccc(C[NH+]2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)cc1OC	ZINC000057744261	518326684	/nfs/dbraw/zinc/32/66/84/518326684.db2.gz	LGUFRMUZINJDKW-VWLOTQADSA-N	1	1	446.551	2.845	40	30		IFEBMO
C=CCN(c1ccc(C(=O)NCCC[NH+]2CCOCC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224378086	556622352	/nfs/dbraw/zinc/62/23/52/556622352.db2.gz	HGLCVAJYQFCCRY-UHFFFAOYSA-N	1	1	443.569	2.520	40	30		IFEBMO
Cc1cc2cc(C#N)c(NCCNC(=S)NCCC[NH+]3CCOCC3)nc2cc1C	ZINC000020151305	557516575	/nfs/dbraw/zinc/51/65/75/557516575.db2.gz	HZYMPQHYLSHNNP-UHFFFAOYSA-N	1	1	426.590	2.733	40	30	aggregator	IFEBMO
C=CCOc1c(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568247	568854750	/nfs/dbraw/zinc/85/47/50/568854750.db2.gz	SBFAQRNVKSJQEA-GOSISDBHSA-N	1	1	440.544	2.560	40	30		IFEBMO
C=CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000012363550	518879541	/nfs/dbraw/zinc/87/95/41/518879541.db2.gz	YDQQYFHSOXIFBE-PIXQIBFHSA-N	1	1	427.504	2.694	40	30		IFEBMO
CC(=O)Nc1ccc(C[N@H+]2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)cc1	ZINC000247968796	556650319	/nfs/dbraw/zinc/65/03/19/556650319.db2.gz	XVPZPGRBVYBPFW-ISKFKSNPSA-N	1	1	435.528	2.774	40	30		IFEBMO
C[C@@H]1CC[C@H]2[C@H](C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13	ZINC000217445283	557169443	/nfs/dbraw/zinc/16/94/43/557169443.db2.gz	XSIDNRVZPCLOKP-TVQWBSBGSA-N	1	1	438.568	2.793	40	30		IFEBMO
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[NH2+]CCO)cc1	ZINC000015079948	556977728	/nfs/dbraw/zinc/97/77/28/556977728.db2.gz	JZVUOORYSLBZJZ-HXUWFJFHSA-N	1	1	444.915	2.899	40	30		IFEBMO
Cc1ccc(C(=O)Nc2cccc(/C=N/NC(=S)NCCC[NH+]3CCOCC3)c2)cc1	ZINC000024037965	557321032	/nfs/dbraw/zinc/32/10/32/557321032.db2.gz	VFUILSAZUJUAQZ-KOEQRZSOSA-N	1	1	439.585	2.768	40	30		IFEBMO
Cc1cc(C)c2cc(C#N)c(NCCCNC(=S)NCCC[NH+]3CCOCC3)nc2c1	ZINC000020151316	569336232	/nfs/dbraw/zinc/33/62/32/569336232.db2.gz	QTDFRLFUFZHRLA-UHFFFAOYSA-N	1	1	440.617	2.712	40	30		IFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)cc2)CC1	ZINC000022929528	518868440	/nfs/dbraw/zinc/86/84/40/518868440.db2.gz	CWPIDPSUKOEKLY-HSZRJFAPSA-N	1	1	434.544	2.632	40	30		IFEBMO
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC[NH2+]CCO)cc1	ZINC000015079944	556977787	/nfs/dbraw/zinc/97/77/87/556977787.db2.gz	JZVUOORYSLBZJZ-FQEVSTJZSA-N	1	1	444.915	2.899	40	30		IFEBMO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217385228	557168669	/nfs/dbraw/zinc/16/86/69/557168669.db2.gz	OPYGUEHXILVUGD-OKKAPGCMSA-N	1	1	438.568	2.794	40	30		IFEBMO
C=CCN(Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224479280	556628980	/nfs/dbraw/zinc/62/89/80/556628980.db2.gz	VUQPGPGEEOXLOF-UHFFFAOYSA-N	1	1	427.570	2.760	40	30		IFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2CCc2ccccc2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929948	557274346	/nfs/dbraw/zinc/27/43/46/557274346.db2.gz	TZKYOVRCPPYFFK-DEOSSOPVSA-N	1	1	448.571	2.826	40	30		IFEBMO
CC(C)(O)C#Cc1ccc(C[N@H+]2C[C@@H](c3cccc(F)c3)[C@]3(C2)COCCC(=O)N3)cc1	ZINC000019080863	568853338	/nfs/dbraw/zinc/85/33/38/568853338.db2.gz	ZSRQBJNTODTFTR-OZXSUGGESA-N	1	1	436.527	2.823	40	30		IFEBMO
Cc1ccc2cc(C#N)c(NCCCNC(=S)NCCC[NH+]3CCOCC3)nc2c1C	ZINC000020151312	569336378	/nfs/dbraw/zinc/33/63/78/569336378.db2.gz	UFBHUBYCBSZRMO-UHFFFAOYSA-N	1	1	440.617	2.712	40	30		IFEBMO
N#Cc1ccc(C[NH2+]C2(Cc3cc(CN4CCN(c5ccccc5)CC4)on3)COC2)cc1	ZINC000067898442	291349159	/nfs/dbraw/zinc/34/91/59/291349159.db2.gz	OYRZFTDMAGZCCY-UHFFFAOYSA-N	1	1	443.551	2.970	40	30	biogenic,in-vitro	IFEBMO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000100184970	555553197	/nfs/dbraw/zinc/55/31/97/555553197.db2.gz	YDQQYFHSOXIFBE-ZUVQJFRASA-N	1	1	427.504	2.694	40	30		IFEBMO
C=CCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1	ZINC000257208909	556702255	/nfs/dbraw/zinc/70/22/55/556702255.db2.gz	BOAPZHPKIDOUGP-SDZTWWDVSA-N	1	1	439.531	2.589	40	30		IFEBMO
C=CC[N@H+]1CCC[C@]2(CC1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000248181201	569207502	/nfs/dbraw/zinc/20/75/02/569207502.db2.gz	YUZAXPMNNORLPL-XXBNENTESA-N	1	1	432.586	2.643	40	30		IFEBMO
C#CCOc1ccc(C[NH+]2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)cc1OC	ZINC000057744253	518325725	/nfs/dbraw/zinc/32/57/25/518325725.db2.gz	LGUFRMUZINJDKW-RUZDIDTESA-N	1	1	446.551	2.845	40	30		IFEBMO
C=CC[N@H+]1CCC[C@]2(CC1)CN(C(=O)C[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000072394474	518860735	/nfs/dbraw/zinc/86/07/35/518860735.db2.gz	YUZAXPMNNORLPL-CVDCTZTESA-N	1	1	432.586	2.643	40	30		IFEBMO
C(=[NH+]Nc1ccccc1)c1ccc(N(CCN2CCOCC2)CCN2CCOCC2)cc1	ZINC000016488174	556611904	/nfs/dbraw/zinc/61/19/04/556611904.db2.gz	CSWFZQLCAWGWCD-XTCLZLMSSA-N	1	1	437.588	2.603	40	30		IFEBMO
C=C(C)C[NH+]1CCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)CC1	ZINC000022915842	518603435	/nfs/dbraw/zinc/60/34/35/518603435.db2.gz	UTEUWQXRIZXKAO-VQTJNVASSA-N	1	1	429.565	2.581	40	30		IFEBMO
C=CC[N@H+]1CCC[C@@]2(CC1)CN(C(=O)C[C@H]1CCS(=O)(=O)C1)Cc1ccccc1O2	ZINC000248181199	556686446	/nfs/dbraw/zinc/68/64/46/556686446.db2.gz	YUZAXPMNNORLPL-AUSIDOKSSA-N	1	1	432.586	2.643	40	30		IFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)cc2)CC1	ZINC000022929524	557273933	/nfs/dbraw/zinc/27/39/33/557273933.db2.gz	CWPIDPSUKOEKLY-QHCPKHFHSA-N	1	1	434.544	2.632	40	30		IFEBMO
Cc1cc(C)c2cc(C#N)c(NCCNC(=S)NCCC[NH+]3CCOCC3)nc2c1	ZINC000013598939	524349990	/nfs/dbraw/zinc/34/99/90/524349990.db2.gz	LCIWKSUKWJOVSC-UHFFFAOYSA-N	1	1	426.590	2.733	40	30		IFEBMO
C#CCOc1cccc(C[N@@H+]2CCC[C@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c1	ZINC000012219519	569224915	/nfs/dbraw/zinc/22/49/15/569224915.db2.gz	AJWXTQGAABACBI-NRFANRHFSA-N	1	1	431.540	2.959	40	30		IFEBMO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000100202061	557294113	/nfs/dbraw/zinc/29/41/13/557294113.db2.gz	UWZWMUVFZUQWAW-ZUVQJFRASA-N	1	1	443.503	2.707	40	30		IFEBMO
C=CC[NH+]1CCN(c2ncc(-c3cc(C)no3)c(-c3ccc(N4CCOCC4)nc3)n2)CC1	ZINC000019123990	568853527	/nfs/dbraw/zinc/85/35/27/568853527.db2.gz	MVMFDSFQMOGINH-UHFFFAOYSA-N	1	1	447.543	2.647	40	30		IFEBMO
C=CCOc1c(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(N4CCOCC4)n3)C2)cccc1OC	ZINC000019568249	568854426	/nfs/dbraw/zinc/85/44/26/568854426.db2.gz	SBFAQRNVKSJQEA-SFHVURJKSA-N	1	1	440.544	2.560	40	30		IFEBMO
Cc1cc(C)c2nc(NCCCNC(=S)NCCC[NH+]3CCOCC3)c(C#N)cc2c1	ZINC000020151314	569336193	/nfs/dbraw/zinc/33/61/93/569336193.db2.gz	BPDQEFLTWAUZOA-UHFFFAOYSA-N	1	1	440.617	2.712	40	30		IFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2CCc2ccccc2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929946	557274333	/nfs/dbraw/zinc/27/43/33/557274333.db2.gz	TZKYOVRCPPYFFK-XMMPIXPASA-N	1	1	448.571	2.826	40	30		IFEBMO
C=C(C)CN1CCN(C(=O)C[N@@H+]2C[C@@H](c3ccccc3C)[C@H](c3csnn3)C2)CC1	ZINC000019237426	568853650	/nfs/dbraw/zinc/85/36/50/568853650.db2.gz	WRSYXEUDHNVGMK-LEWJYISDSA-N	1	1	425.602	2.750	40	30		IFEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2Cc2cccs2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929810	568859096	/nfs/dbraw/zinc/85/90/96/568859096.db2.gz	WZQFEAXSZAPXGB-NRFANRHFSA-N	1	1	440.573	2.693	40	30		IFEBMO
Cc1cc2cc(C#N)c(NCCCNC(=S)NCCC[NH+]3CCOCC3)nc2cc1C	ZINC000020151318	569336344	/nfs/dbraw/zinc/33/63/44/569336344.db2.gz	HLKVAOKJZNTMMZ-UHFFFAOYSA-N	1	1	440.617	2.712	40	30		IFEBMO
C=CCN(Cc1ccc(C(=O)N2CC[NH+](CC)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224472737	556628691	/nfs/dbraw/zinc/62/86/91/556628691.db2.gz	KBTMATUSSNSNCH-UHFFFAOYSA-N	1	1	427.570	2.841	40	30		IFEBMO
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217470062	557169473	/nfs/dbraw/zinc/16/94/73/557169473.db2.gz	OPYGUEHXILVUGD-IAUZOVMBSA-N	1	1	438.568	2.794	40	30		IFEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2Cc2cccs2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929808	568859089	/nfs/dbraw/zinc/85/90/89/568859089.db2.gz	WZQFEAXSZAPXGB-OAQYLSRUSA-N	1	1	440.573	2.693	40	30		IFEBMO
CCOC(=O)c1sc(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)c(C#N)c1C	ZINC000409386027	569287684	/nfs/dbraw/zinc/28/76/84/569287684.db2.gz	QFVCFFMYENCRKL-UHFFFAOYSA-N	1	1	426.542	2.861	40	30		IFEBMO
C=CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000012363547	518877240	/nfs/dbraw/zinc/87/72/40/518877240.db2.gz	YDQQYFHSOXIFBE-BILGYAHESA-N	1	1	427.504	2.694	40	30		IFEBMO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000217385303	557168673	/nfs/dbraw/zinc/16/86/73/557168673.db2.gz	OPYGUEHXILVUGD-UWAUNPPYSA-N	1	1	438.568	2.794	40	30		IFEBMO
N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](C3CCOCC3)C2)c1	ZINC000015672358	560230446	/nfs/dbraw/zinc/23/04/46/560230446.db2.gz	DDTSMVGLUPWYDX-ZWKOTPCHSA-N	1	1	433.512	2.962	40	30	biogenic,in-vitro	IFEBMO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@H]1CCC[N@H+]12	ZINC000033821719	568867033	/nfs/dbraw/zinc/86/70/33/568867033.db2.gz	UWZWMUVFZUQWAW-FYBXHKAZSA-N	1	1	443.503	2.707	40	30		IFEBMO
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12	ZINC000012420799	518879584	/nfs/dbraw/zinc/87/95/84/518879584.db2.gz	UWZWMUVFZUQWAW-OYSWMMLKSA-N	1	1	443.503	2.707	40	30		IFEBMO
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)[C@H]3[C@@H]3O[C@]312	ZINC000217386766	557168584	/nfs/dbraw/zinc/16/85/84/557168584.db2.gz	GGXUQTMSZWUDNK-DZHGQIFOSA-N	1	1	438.568	2.793	40	30		IFEBMO