smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1ccc(/C=N/NC(=S)NCCCN2CC[NH+](CCCNC(=S)N/N=C/c3ccc(NC(C)=O)cc3)CC2)cc1	ZINC000022584525	553747649	/nfs/dbraw/zinc/74/76/49/553747649.db2.gz	YIJLECZILADZFW-WXGDAXOSSA-N	1	0	638.868	2.297	40	30		KEEBRO
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O[C@H]5O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]5CO)CC[C@@]43C)[C@H]2CC[C@@]12O[C@@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C	ZINC000038151489	554271756	/nfs/dbraw/zinc/27/17/56/554271756.db2.gz	WOWOEXHOMMENAS-VGHXXHQGSA-N	1	0	587.754	2.210	40	30		KEEBRO
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O[C@H]5O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]5CO)CC[C@@]43C)[C@H]2CC[C@@]12O[C@@H]1C[C@H](C)C[NH2+][C@@H]1[C@@H]2C	ZINC000038151490	554271721	/nfs/dbraw/zinc/27/17/21/554271721.db2.gz	WOWOEXHOMMENAS-UPAWIUODSA-N	1	0	587.754	2.210	40	30		KEEBRO
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O[C@H]5O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]5CO)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C	ZINC000038151491	554271791	/nfs/dbraw/zinc/27/17/91/554271791.db2.gz	WOWOEXHOMMENAS-ZHJCCBBISA-N	1	0	587.754	2.210	40	30		KEEBRO
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O[C@H]5O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]5CO)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)C[NH2+][C@@H]1[C@@H]2C	ZINC000038151492	554271984	/nfs/dbraw/zinc/27/19/84/554271984.db2.gz	WOWOEXHOMMENAS-OARXKHCOSA-N	1	0	587.754	2.210	40	30		KEEBRO
CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccccc1	ZINC000060059865	554497775	/nfs/dbraw/zinc/49/77/75/554497775.db2.gz	WFUSENHCPDYHMT-UPRLRBBYSA-N	1	0	599.736	2.346	40	30		KEEBRO
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000079204118	553669617	/nfs/dbraw/zinc/66/96/17/553669617.db2.gz	HYDDDNUKNMMWBD-YAUGHLKPSA-N	1	0	587.754	2.005	40	30	biogenic	KEEBRO
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000079212765	553670437	/nfs/dbraw/zinc/67/04/37/553670437.db2.gz	HYDDDNUKNMMWBD-VPLHBGEQSA-N	1	0	587.754	2.005	40	30	biogenic	KEEBRO
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000079216663	553670736	/nfs/dbraw/zinc/67/07/36/553670736.db2.gz	HYDDDNUKNMMWBD-SYDOOUHVSA-N	1	0	587.754	2.005	40	30	biogenic	KEEBRO
CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000079216664	553670780	/nfs/dbraw/zinc/67/07/80/553670780.db2.gz	HYDDDNUKNMMWBD-NOXVUVBJSA-N	1	0	587.754	2.005	40	30	biogenic	KEEBRO
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O[C@H]5O[C@H](O)[C@@H](O)[C@@H](O)[C@H]5CO)CC[C@@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000079216670	553670910	/nfs/dbraw/zinc/67/09/10/553670910.db2.gz	WOWOEXHOMMENAS-MFGFMKGTSA-N	1	0	587.754	2.210	40	30	biogenic	KEEBRO
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O[C@H]5O[C@H](O)[C@@H](O)[C@@H](O)[C@H]5CO)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000079216671	553670938	/nfs/dbraw/zinc/67/09/38/553670938.db2.gz	WOWOEXHOMMENAS-TYPIYHRMSA-N	1	0	587.754	2.210	40	30	biogenic	KEEBRO
CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@@H](O[C@H]5O[C@H](O)[C@@H](O)[C@@H](O)[C@H]5CO)CC[C@@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000079216672	553670965	/nfs/dbraw/zinc/67/09/65/553670965.db2.gz	WOWOEXHOMMENAS-AQPVVMMPSA-N	1	0	587.754	2.210	40	30	biogenic	KEEBRO
CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@@H](O[C@H]5O[C@H](O)[C@@H](O)[C@@H](O)[C@H]5CO)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000079216673	553670926	/nfs/dbraw/zinc/67/09/26/553670926.db2.gz	WOWOEXHOMMENAS-UBYSNJODSA-N	1	0	587.754	2.210	40	30	biogenic	KEEBRO
CC(C)C[C@H](NC(=O)[C@H]([NH3+])CCC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000095550171	553703834	/nfs/dbraw/zinc/70/38/34/553703834.db2.gz	DYVHVMLSWFNVIT-WNQXLSPZSA-N	1	0	771.868	2.405	40	30		KEEBRO
CC(C)C[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000095550172	553703881	/nfs/dbraw/zinc/70/38/81/553703881.db2.gz	DYVHVMLSWFNVIT-WZJLIZBTSA-N	1	0	771.868	2.405	40	30		KEEBRO
CC(C)C[C@H](NC(=O)[C@H]([NH3+])CCC(=O)OCc1ccccc1)C(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000095550173	553703896	/nfs/dbraw/zinc/70/38/96/553703896.db2.gz	DYVHVMLSWFNVIT-ALMGMPQLSA-N	1	0	771.868	2.405	40	30		KEEBRO
CC(C)C[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)OCc1ccccc1)C(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000095550174	553703841	/nfs/dbraw/zinc/70/38/41/553703841.db2.gz	DYVHVMLSWFNVIT-YVEASBDZSA-N	1	0	771.868	2.405	40	30		KEEBRO
C=N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@H](C=O)Cc1ccccc1)C(C)C	ZINC000095670555	1066440774	/nfs/dbraw/zinc/44/07/74/1066440774.db2.gz	AGPBDTZFIQXTPB-LPVZYQQFSA-N	1	0	808.981	2.398	40	30		KEEBRO
COc1ccc(NC(=O)CSc2nnc(-c3cc[n+](CC(=O)Nc4ccc(OC)c(OC)c4)cc3)n2N)cc1OC	ZINC000097971301	1066441184	/nfs/dbraw/zinc/44/11/84/1066441184.db2.gz	BTETUNIRWOATRN-UHFFFAOYSA-O	1	0	580.647	2.350	40	30		KEEBRO
C[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1	ZINC000103766488	555473369	/nfs/dbraw/zinc/47/33/69/555473369.db2.gz	DBBNAGAVXMEABV-UHFFFAOYSA-N	1	0	530.607	2.324	40	30		KEEBRO
CC(=O)Nc1ccc(/C=N\NC(=S)NCCCN2CC[NH+](CCCNC(=S)N/N=C\c3ccc(NC(C)=O)cc3)CC2)cc1	ZINC000104064440	571372031	/nfs/dbraw/zinc/37/20/31/571372031.db2.gz	YIJLECZILADZFW-YWQXDYITSA-N	1	0	638.868	2.297	40	30		KEEBRO
CC(=O)Nc1ccc(/C=N/NC(=S)NCCCN2CC[NH+](CCCNC(=S)N/N=C\c3ccc(NC(C)=O)cc3)CC2)cc1	ZINC000104064445	571372091	/nfs/dbraw/zinc/37/20/91/571372091.db2.gz	YIJLECZILADZFW-NRYMNODQSA-N	1	0	638.868	2.297	40	30		KEEBRO
Cc1ccc(S(=O)(=O)OCC(=O)[C@H](O)[C@H](O)C(=CNNc2ccccc2)[NH2+]Nc2ccccc2)cc1	ZINC000104373190	571379712	/nfs/dbraw/zinc/37/97/12/571379712.db2.gz	CBQIYWDLSLNGTF-QONKGYHTSA-N	1	0	512.588	2.349	40	30		KEEBRO
Cc1ccc(S(=O)(=O)OCC(=O)[C@H](O)[C@H](O)C(=CNNc2ccccc2)[NH2+]Nc2ccccc2)cc1	ZINC000104373192	571379699	/nfs/dbraw/zinc/37/96/99/571379699.db2.gz	CBQIYWDLSLNGTF-ABSATMTISA-N	1	0	512.588	2.349	40	30		KEEBRO
Cc1ccc(S(=O)(=O)OCC(=O)[C@H](O)[C@H](O)C(=CNNc2ccccc2)[NH2+]Nc2ccccc2)cc1	ZINC000104373195	571379680	/nfs/dbraw/zinc/37/96/80/571379680.db2.gz	CBQIYWDLSLNGTF-RQBHIUKHSA-N	1	0	512.588	2.349	40	30		KEEBRO
Cc1ccc(S(=O)(=O)OCC(=O)[C@H](O)[C@H](O)C(=CNNc2ccccc2)[NH2+]Nc2ccccc2)cc1	ZINC000104373198	571379784	/nfs/dbraw/zinc/37/97/84/571379784.db2.gz	CBQIYWDLSLNGTF-HRVIKJPOSA-N	1	0	512.588	2.349	40	30		KEEBRO
CC(C)C[C@@H]([NH3+])CN(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C\C=O	ZINC000162079881	571532118	/nfs/dbraw/zinc/53/21/18/571532118.db2.gz	DBIVSFCCTOEQTP-LHRRAIANSA-N	1	0	744.938	2.189	40	30		KEEBRO
C=CCOc1ccc(CC2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=O)N(C)C2=O)cc1	ZINC000169660127	571554655	/nfs/dbraw/zinc/55/46/55/571554655.db2.gz	NIGRPUQKLBRZCR-LEWJYISDSA-N	1	0	504.587	2.112	40	30		KEEBRO
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@@H]2C	ZINC000257198753	572306054	/nfs/dbraw/zinc/30/60/54/572306054.db2.gz	HYDDDNUKNMMWBD-AUMZKHEZSA-N	1	0	587.754	2.005	40	30		KEEBRO
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C	ZINC000257198754	572306015	/nfs/dbraw/zinc/30/60/15/572306015.db2.gz	HYDDDNUKNMMWBD-FJLUZQDISA-N	1	0	587.754	2.005	40	30		KEEBRO
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@H]1C[C@H](C)C[NH2+][C@H]1[C@@H]2C	ZINC000257198755	572306001	/nfs/dbraw/zinc/30/60/01/572306001.db2.gz	HYDDDNUKNMMWBD-ZNNDDGORSA-N	1	0	587.754	2.005	40	30		KEEBRO
CC[C@H](C)[C@H](N)C(=O)[C@@](C=O)([C@H](C(=O)OCc1ccccc1)C(C)C)N(C(=O)[C@H](C)N)C(=O)[C@@H](N)CCC(=O)OC(C)(C)C	ZINC000299754563	572134303	/nfs/dbraw/zinc/13/43/03/572134303.db2.gz	RENXKPLWNNMCST-HIHYEESJSA-N	1	0	618.772	2.034	40	30		KEEBRO
CC[C@H](C)[C@H](N)C(=O)[C@@](C=O)([C@@H](C(=O)OCc1ccccc1)C(C)C)N(C(=O)[C@H](C)N)C(=O)[C@@H](N)CCC(=O)OC(C)(C)C	ZINC000299754564	572134153	/nfs/dbraw/zinc/13/41/53/572134153.db2.gz	RENXKPLWNNMCST-WNNFODHDSA-N	1	0	618.772	2.034	40	30		KEEBRO
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(C)C)cc1	ZINC000408945802	1066393284	/nfs/dbraw/zinc/39/32/84/1066393284.db2.gz	HUCVQHWFJMEZEK-BEQIRNJDSA-N	1	0	511.579	2.273	40	30		KEEBRO
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(C)C)cc1	ZINC000408945803	1066393079	/nfs/dbraw/zinc/39/30/79/1066393079.db2.gz	HUCVQHWFJMEZEK-BSEHWYNJSA-N	1	0	511.579	2.273	40	30		KEEBRO
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(C)C)cc1	ZINC000408945807	1066393139	/nfs/dbraw/zinc/39/31/39/1066393139.db2.gz	HUCVQHWFJMEZEK-UCYCTBOASA-N	1	0	511.579	2.273	40	30		KEEBRO
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(C)C)cc1	ZINC000408945810	1066204213	/nfs/dbraw/zinc/20/42/13/1066204213.db2.gz	HUCVQHWFJMEZEK-UJHCQMTCSA-N	1	0	511.579	2.273	40	30		KEEBRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CCC(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H]3O5	ZINC001560406227	1066437339	/nfs/dbraw/zinc/43/73/39/1066437339.db2.gz	SSIJAODRLUYUAE-ODRDEDCPSA-N	1	0	650.786	2.027	40	30		KEEBRO