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)=CCc1cc(C(=O)OC[C@H]2CC[N@H+]3CCC[C@H]23)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004098638	560195962	/nfs/dbraw/zinc/19/59/62/560195962.db2.gz	FQXZITIIHQHGBC-KRYJLITLSA-N	1	1	559.700	2.524	10	0	in-vitro	KFAEMO
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000004215812	561694395	/nfs/dbraw/zinc/69/43/95/561694395.db2.gz	SBFXHXZNBNFPHV-PXXBSISHSA-N	1	1	577.726	2.521	10	0	world	KFAEMO
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000004654999	560199410	/nfs/dbraw/zinc/19/94/10/560199410.db2.gz	SBFXHXZNBNFPHV-PSELOKDRSA-N	1	1	577.726	2.521	10	0	in-vitro	KFAEMO
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCC[N@@H+]3CCCC[C@H]3C)c21	ZINC000004757991	552476150	/nfs/dbraw/zinc/47/61/50/552476150.db2.gz	VMLQHVMFWNYXCH-OAHLLOKOSA-N	1	1	500.459	2.513	10	0		KFAEMO
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCC[N@H+]3CCCC[C@H]3C)c21	ZINC000004757991	552476147	/nfs/dbraw/zinc/47/61/47/552476147.db2.gz	VMLQHVMFWNYXCH-OAHLLOKOSA-N	1	1	500.459	2.513	10	0		KFAEMO
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCC[N@@H+]3CCCC[C@@H]3C)c21	ZINC000004757993	552476213	/nfs/dbraw/zinc/47/62/13/552476213.db2.gz	VMLQHVMFWNYXCH-HNNXBMFYSA-N	1	1	500.459	2.513	10	0		KFAEMO
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCC[N@H+]3CCCC[C@@H]3C)c21	ZINC000004757993	552476210	/nfs/dbraw/zinc/47/62/10/552476210.db2.gz	VMLQHVMFWNYXCH-HNNXBMFYSA-N	1	1	500.459	2.513	10	0		KFAEMO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCCC[NH+]1CCOCC1	ZINC000020378243	553643561	/nfs/dbraw/zinc/64/35/61/553643561.db2.gz	LRXGHYFIWAREQI-UHFFFAOYSA-N	1	1	509.010	2.517	10	0		KFAEMO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCCC[NH+]1CCOCC1	ZINC000020378259	553643486	/nfs/dbraw/zinc/64/34/86/553643486.db2.gz	WTVWZLWBSJTXCA-UHFFFAOYSA-N	1	1	509.010	2.517	10	0		KFAEMO
COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCC[N@@H+]2CCc2cc4c(cc2[C@@H]13)OCO4	ZINC000028112128	561903155	/nfs/dbraw/zinc/90/31/55/561903155.db2.gz	HYFHYPWGAURHIV-FDYRDFEWSA-N	1	1	545.629	2.581	10	0	biogenic,in-vitro	KFAEMO
CCc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)N2CC[NH+](C)CC2)N3C(=O)c2ccc(F)cc2)cc1	ZINC000035982036	554118560	/nfs/dbraw/zinc/11/85/60/554118560.db2.gz	PBQOGHFWRRNCAG-VWLOTQADSA-N	1	1	522.621	2.636	10	0		KFAEMO
CCc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)N2CC[NH+](C)CC2)N3C(=O)c2ccc(F)cc2)cc1	ZINC000035982037	554118516	/nfs/dbraw/zinc/11/85/16/554118516.db2.gz	PBQOGHFWRRNCAG-RUZDIDTESA-N	1	1	522.621	2.636	10	0		KFAEMO
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@@H+](CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1	ZINC000049781058	562682553	/nfs/dbraw/zinc/68/25/53/562682553.db2.gz	HTXMSBSZASVVFP-OAQYLSRUSA-N	1	1	566.024	2.737	10	0		KFAEMO
COc1ccc(C[C@H](NC(=O)CC(C)(C)[NH3+])C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)C(C)(C)C)cc1	ZINC000072131235	553642575	/nfs/dbraw/zinc/64/25/75/553642575.db2.gz	PFVCVCPIKMWRDC-VMRPCGFUSA-N	1	1	656.869	2.524	10	0	in-vitro	KFAEMO
Cc1[nH]c2cccc3c2c1C[C@@H]1C3=C[C@@H](C(=O)N[C@]2(C(C)C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)N3C2=O)C[N@H+]1C	ZINC000072266905	562733049	/nfs/dbraw/zinc/73/30/49/562733049.db2.gz	AFFLEALSHYGOOD-NOURLPFCSA-N	1	1	589.737	2.739	10	0	in-man	KFAEMO
CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2C[N@H+](CC(C)C)CC3=O)CC1	ZINC000077267207	553655084	/nfs/dbraw/zinc/65/50/84/553655084.db2.gz	HQUWCMCEAOZAMK-DQEYMECFSA-N	1	1	512.695	2.863	10	0		KFAEMO
CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@H]3[N@@H+](C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	ZINC000095862766	553714136	/nfs/dbraw/zinc/71/41/36/553714136.db2.gz	DEQITUUQPICUMR-LKEGRVBMSA-N	1	1	611.743	2.717	10	0		KFAEMO
CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2C[N@H+](C2CCC2)CC3=O)CC1	ZINC000096296071	553748426	/nfs/dbraw/zinc/74/84/26/553748426.db2.gz	UVDAYAKUCNVSAE-ZEQRLZLVSA-N	1	1	510.679	2.759	10	0		KFAEMO
CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2C[N@@H+](C2CCC2)CC3=O)CC1	ZINC000096296071	553748422	/nfs/dbraw/zinc/74/84/22/553748422.db2.gz	UVDAYAKUCNVSAE-ZEQRLZLVSA-N	1	1	510.679	2.759	10	0		KFAEMO
CC(=O)NCCN(C)c1ccc2c(c1)O[C@@H]1C=C([N@@H+](C)CCNC(C)=O)C=C[C@@H]1[C@]21OC(=O)c2ccccc21	ZINC000100225220	554252718	/nfs/dbraw/zinc/25/27/18/554252718.db2.gz	DZABLMRNITYWGN-NSROOHRNSA-N	1	1	530.625	2.572	10	0	in-vitro	KFAEMO
CC(=O)NCCN(C)c1ccc2c(c1)O[C@@H]1C=C([N@H+](C)CCNC(C)=O)C=C[C@@H]1[C@]21OC(=O)c2ccccc21	ZINC000100225220	554252715	/nfs/dbraw/zinc/25/27/15/554252715.db2.gz	DZABLMRNITYWGN-NSROOHRNSA-N	1	1	530.625	2.572	10	0	in-vitro	KFAEMO
C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CC2)cc1	ZINC000102698969	555012428	/nfs/dbraw/zinc/01/24/28/555012428.db2.gz	GWHXLJJICRFSIP-UHFFFAOYSA-N	1	1	533.654	2.747	10	0		KFAEMO
COc1ccc(C[N@H+]2C[C@@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3OC[C@@]3(C[C@@H](O)[C@@H](O)C3)C2)cc1	ZINC000108317831	571423366	/nfs/dbraw/zinc/42/33/66/571423366.db2.gz	LJKWPUVWBCCVTD-FGFMNRMISA-N	1	1	532.637	2.850	10	0		KFAEMO
O=S1(=O)NC[C@H](O)C[N@@H+](Cc2ccc(OC(F)(F)F)cc2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21	ZINC000108318021	571423373	/nfs/dbraw/zinc/42/33/73/571423373.db2.gz	GXVWAFUJWIZTDI-WFCWEMFUSA-N	1	1	623.650	2.683	10	0		KFAEMO
O=S1(=O)NC[C@H](O)C[N@H+](Cc2ccc(OC(F)(F)F)cc2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21	ZINC000108318021	571423372	/nfs/dbraw/zinc/42/33/72/571423372.db2.gz	GXVWAFUJWIZTDI-WFCWEMFUSA-N	1	1	623.650	2.683	10	0		KFAEMO
COc1ccc([C@@]2(O)CC[C@@H]([N@H+]3CC[C@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1	ZINC000149456750	571457019	/nfs/dbraw/zinc/45/70/19/571457019.db2.gz	NXZNYBUBXWWKCP-WATLYSKOSA-N	1	1	520.552	2.860	10	0		KFAEMO
CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245235966	562881472	/nfs/dbraw/zinc/88/14/72/562881472.db2.gz	PHNZRCYUYHBBNX-IUMDFAGCSA-N	1	1	538.689	2.965	10	0		KFAEMO
CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000245235967	562881463	/nfs/dbraw/zinc/88/14/63/562881463.db2.gz	PHNZRCYUYHBBNX-LKVPNWEUSA-N	1	1	538.689	2.965	10	0		KFAEMO
CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245235968	562881477	/nfs/dbraw/zinc/88/14/77/562881477.db2.gz	PHNZRCYUYHBBNX-PWVMNMNYSA-N	1	1	538.689	2.965	10	0		KFAEMO
CCCC[N@@H+](C)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000245235969	562881491	/nfs/dbraw/zinc/88/14/91/562881491.db2.gz	PHNZRCYUYHBBNX-UKGKTARGSA-N	1	1	538.689	2.965	10	0		KFAEMO
CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@H]3[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)C[C@@H]3OC)[C@@H](OC)C[C@H]2O	ZINC000255286402	572304074	/nfs/dbraw/zinc/30/40/74/572304074.db2.gz	YYJZWLOTQILZLS-DYUYSYFFSA-N	1	1	613.748	2.562	10	0		KFAEMO