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)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2[O-])C(=O)c2c(cc(C)c4c(=O)cc([C@@]5(C)O[C@@H]5C)oc42)C3=O)C[C@@]1(C)N(C)C	ZINC000014254859	560221131	/nfs/dbraw/zinc/22/11/31/560221131.db2.gz	DLWNUUQBCVPEHS-NFVCQHGBSA-N	-1	3	589.641	4.318	1	10	in-vitro	KICFHM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(NC5CCN(Cc6ccccc6)CC5)=NC4=O)cc3)CC2)ccc1[O-]	ZINC000028094727	561900652	/nfs/dbraw/zinc/90/06/52/561900652.db2.gz	RYGZJWDFRONRKW-IMVYEIHXSA-N	-1	3	704.919	4.280	1	10		KICFHM
COC(=O)[C@H](C)NCc1cc2ccccc2c(-c2c(O)c(CN[C@@H](C)C(=O)OC)cc3ccccc32)c1[O-]	ZINC000028861954	561971874	/nfs/dbraw/zinc/97/18/74/561971874.db2.gz	AKRFXZBBLUVJNZ-ROUUACIJSA-N	-1	3	516.594	4.373	1	10		KICFHM
CCOC(=O)c1cc2c(cc(OC)c([O-])c2CN2CCN(C)CC2)nc1CSc1ccc(F)c(F)c1	ZINC000045495247	562662625	/nfs/dbraw/zinc/66/26/25/562662625.db2.gz	WTBWXOVSUNHGHY-UHFFFAOYSA-N	-1	3	517.598	4.444	1	10		KICFHM
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2[O-])NC(=NN2C(=O)C(=Cc3cccs3)SC2=S)N1	ZINC000049777355	562679962	/nfs/dbraw/zinc/67/99/62/562679962.db2.gz	IILFADDIUOHEAD-PZDOZLBDSA-N	-1	3	608.683	4.387	1	10		KICFHM
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2[O-])NC(=NN2C(=O)C(=Cc3cccs3)SC2=S)N1	ZINC000049777356	562679947	/nfs/dbraw/zinc/67/99/47/562679947.db2.gz	IILFADDIUOHEAD-FNUHDPNESA-N	-1	3	608.683	4.387	1	10		KICFHM
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2[O-])NC(=NN2C(=O)C(=Cc3ccccc3)SC2=S)N1	ZINC000049777714	562680446	/nfs/dbraw/zinc/68/04/46/562680446.db2.gz	CJMLIHLVNSBIDD-XOBACGFXSA-N	-1	3	602.654	4.325	1	10		KICFHM
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2[O-])NC(=NN2C(=O)C(=Cc3ccccc3)SC2=S)N1	ZINC000049777715	562680422	/nfs/dbraw/zinc/68/04/22/562680422.db2.gz	CJMLIHLVNSBIDD-SEXPAEGTSA-N	-1	3	602.654	4.325	1	10		KICFHM
C/C=C\[C@H]1O[C@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1C3=O	ZINC000049889453	562692090	/nfs/dbraw/zinc/69/20/90/562692090.db2.gz	MWOCAJJNPFWEJP-FSLZQKRLSA-N	-1	3	730.855	4.445	1	10		KICFHM
C/C=C\[C@@H]1O[C@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1C3=O	ZINC000049889454	562692076	/nfs/dbraw/zinc/69/20/76/562692076.db2.gz	MWOCAJJNPFWEJP-LTQFMTQQSA-N	-1	3	730.855	4.445	1	10		KICFHM
C/C=C\[C@H]1O[C@@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1C3=O	ZINC000049889455	562692109	/nfs/dbraw/zinc/69/21/09/562692109.db2.gz	MWOCAJJNPFWEJP-BDOJHNQSSA-N	-1	3	730.855	4.445	1	10		KICFHM
C/C=C\[C@@H]1O[C@@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)(N(C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@@H](O)[C@@H](C)O2)c1C3=O	ZINC000049889456	562692122	/nfs/dbraw/zinc/69/21/22/562692122.db2.gz	MWOCAJJNPFWEJP-PWGWQRHFSA-N	-1	3	730.855	4.445	1	10		KICFHM
CO[C@]12[C@H]3N[C@H]3CN1c1c(c([O-])c(/N=N/C(=O)OCC3c4ccccc4-c4ccccc43)c(C)c1O)[C@H]2COC(N)=O	ZINC000053128008	562696290	/nfs/dbraw/zinc/69/62/90/562696290.db2.gz	PGGOOTKYGDUUQL-OVLRHXHVSA-N	-1	3	571.590	4.135	1	10		KICFHM
CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)cc(Cl)c2[O-])c1)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1	ZINC000064553272	562708234	/nfs/dbraw/zinc/70/82/34/562708234.db2.gz	UQXAYUDUCJABOF-VWLOTQADSA-N	-1	3	610.560	4.279	1	10		KICFHM
O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(-c4cc(O)c([O-])c(O)c4)nn32)cc1	ZINC000066252680	562714825	/nfs/dbraw/zinc/71/48/25/562714825.db2.gz	VSOCAFNSVQLFCL-UHFFFAOYSA-N	-1	3	545.396	4.232	1	10		KICFHM
COc1ccc([C@@H]2CC(c3cc(Cl)c(C)cc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC	ZINC000073163460	562734235	/nfs/dbraw/zinc/73/42/35/562734235.db2.gz	KESFQAMWJBXFEV-NRFANRHFSA-N	-1	3	501.992	4.374	1	10		KICFHM
COc1ccc([C@H]2CC(c3cc(Cl)c(C)cc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC	ZINC000073163461	562734239	/nfs/dbraw/zinc/73/42/39/562734239.db2.gz	KESFQAMWJBXFEV-OAQYLSRUSA-N	-1	3	501.992	4.374	1	10		KICFHM
COc1ccc([C@@H]2CC(c3cc(Cl)c(C)cc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC	ZINC000073163464	562734213	/nfs/dbraw/zinc/73/42/13/562734213.db2.gz	DCPSZGAQQPCAER-NRFANRHFSA-N	-1	3	532.018	4.383	1	10		KICFHM
COc1ccc([C@H]2CC(c3cc(Cl)c(C)cc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC	ZINC000073163467	562734220	/nfs/dbraw/zinc/73/42/20/562734220.db2.gz	DCPSZGAQQPCAER-OAQYLSRUSA-N	-1	3	532.018	4.383	1	10		KICFHM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)cccc43)cc2)n1	ZINC000073389908	562738549	/nfs/dbraw/zinc/73/85/49/562738549.db2.gz	PWCALFKUVLRHKY-UHFFFAOYSA-N	-1	3	611.728	4.089	1	10		KICFHM
CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c([O-])c1C2=O	ZINC000085593368	291828662	/nfs/dbraw/zinc/82/86/62/291828662.db2.gz	QSMWVYHMDYIKOL-LMWGHUQFSA-N	-1	3	658.700	4.010	1	10	biogenic,in-vitro	KICFHM
CC(=O)Oc1ccc2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3)c([O-])c1C2=O	ZINC000085593398	291828850	/nfs/dbraw/zinc/82/88/50/291828850.db2.gz	ADOWDCBGDQLVFO-JQDUQUAQSA-N	-1	3	690.701	4.203	1	10	biogenic,in-vitro	KICFHM
CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c([O-])c1C2=O	ZINC000085593406	291828657	/nfs/dbraw/zinc/82/86/57/291828657.db2.gz	AEYARSXPQDWYRP-RJFVJNFLSA-N	-1	3	694.733	4.137	1	10	biogenic,in-vitro	KICFHM
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c([O-])c1C2=O	ZINC000085593418	291828860	/nfs/dbraw/zinc/82/88/60/291828860.db2.gz	XCCRHNBAHGFMDA-PXIGHULHSA-N	-1	3	734.802	4.147	1	10	biogenic,in-vitro	KICFHM
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCC3)c([O-])c1C2=O	ZINC000085593430	291828866	/nfs/dbraw/zinc/82/88/66/291828866.db2.gz	HGUYOWNDTWVOQR-HFVOZNFZSA-N	-1	3	614.647	4.127	1	10	biogenic,in-vitro	KICFHM
CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)c2c1C(=O)c1c([O-])ccc(O)c1C2=O	ZINC000095540446	562755745	/nfs/dbraw/zinc/75/57/45/562755745.db2.gz	CBMWQBVTWXVOMP-DNQXCXABSA-N	-1	3	819.016	4.222	1	10		KICFHM
COc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)[C@@H](C)c3ccc([N-]S(C)(=O)=O)c(F)c3)CC2)cc1	ZINC000095579928	562771705	/nfs/dbraw/zinc/77/17/05/562771705.db2.gz	PYYQUBQDJYGJLH-SFHVURJKSA-N	-1	3	609.646	4.366	1	10		KICFHM
COc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)[C@H](C)c3ccc([N-]S(C)(=O)=O)c(F)c3)CC2)cc1	ZINC000095579929	562771714	/nfs/dbraw/zinc/77/17/14/562771714.db2.gz	PYYQUBQDJYGJLH-GOSISDBHSA-N	-1	3	609.646	4.366	1	10		KICFHM
CCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@H]3[C@@H]2C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c([O-])c5c(c(O)c42)C(=O)c2c(OC)cccc2C5=O)O[C@H]3C)cc1	ZINC000095606942	562782543	/nfs/dbraw/zinc/78/25/43/562782543.db2.gz	ISOROTWJMWACTL-YSVMSYPMSA-N	-1	3	804.802	4.025	1	10		KICFHM
CCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@H]3[C@@H]2C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c(O)c5c(c([O-])c42)C(=O)c2c(OC)cccc2C5=O)O[C@H]3C)cc1	ZINC000095606942	562782542	/nfs/dbraw/zinc/78/25/42/562782542.db2.gz	ISOROTWJMWACTL-YSVMSYPMSA-N	-1	3	804.802	4.025	1	10		KICFHM
CCCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@H]3[C@@H]2C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c([O-])c5c(c(O)c42)C(=O)c2c(OC)cccc2C5=O)O[C@H]3C)cc1	ZINC000095607725	562783045	/nfs/dbraw/zinc/78/30/45/562783045.db2.gz	BRQYQUFFEUMFQX-FCMMNPCYSA-N	-1	3	818.829	4.416	1	10		KICFHM
CCCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@H]3[C@@H]2C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c(O)c5c(c([O-])c42)C(=O)c2c(OC)cccc2C5=O)O[C@H]3C)cc1	ZINC000095607725	562783044	/nfs/dbraw/zinc/78/30/44/562783044.db2.gz	BRQYQUFFEUMFQX-FCMMNPCYSA-N	-1	3	818.829	4.416	1	10		KICFHM
CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3cc([N+](=O)[O-])ccc3[O-])C(=O)O[C@@]21C	ZINC000095609737	562783957	/nfs/dbraw/zinc/78/39/57/562783957.db2.gz	UNXOWIOOPFCGOM-NZCJGWJHSA-N	-1	3	762.898	4.250	1	10		KICFHM
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)c2c1C(=O)c1c([O-])ccc(O)c1C2=O	ZINC000095613258	562786186	/nfs/dbraw/zinc/78/61/86/562786186.db2.gz	CBMWQBVTWXVOMP-ZEQRLZLVSA-N	-1	3	819.016	4.222	1	10		KICFHM
CCCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@H]3[C@@H]2C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c([O-])c5c(c(O)c42)C(=O)c2c(OC)cccc2C5=O)O[C@H]3C)cc1	ZINC000095617145	562787902	/nfs/dbraw/zinc/78/79/02/562787902.db2.gz	BRQYQUFFEUMFQX-QLQXTFHKSA-N	-1	3	818.829	4.416	1	10		KICFHM
CCCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@H]3[C@@H]2C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c(O)c5c(c([O-])c42)C(=O)c2c(OC)cccc2C5=O)O[C@H]3C)cc1	ZINC000095617145	562787901	/nfs/dbraw/zinc/78/79/01/562787901.db2.gz	BRQYQUFFEUMFQX-QLQXTFHKSA-N	-1	3	818.829	4.416	1	10		KICFHM
COc1ccc(N2CCN(C(=O)CSc3nc4n[n-]cc4c(=O)n3-c3cccc4ccccc43)CC2)cc1	ZINC000101564448	562811334	/nfs/dbraw/zinc/81/13/34/562811334.db2.gz	SBKHYJRJTDQDIU-UHFFFAOYSA-N	-1	3	526.622	4.075	1	10		KICFHM
COc1ccc(N2CCN(C(=O)CSc3nc4[n-]ncc4c(=O)n3-c3cccc4ccccc43)CC2)cc1	ZINC000101564448	562811333	/nfs/dbraw/zinc/81/13/33/562811333.db2.gz	SBKHYJRJTDQDIU-UHFFFAOYSA-N	-1	3	526.622	4.075	1	10		KICFHM
COc1ccc(N2CCN(C(=O)CSc3nc4nncc-4c(O)n3-c3cccc4ccccc43)CC2)cc1	ZINC000101564448	562811332	/nfs/dbraw/zinc/81/13/32/562811332.db2.gz	SBKHYJRJTDQDIU-UHFFFAOYSA-N	-1	3	526.622	4.075	1	10		KICFHM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C[NH2+]CCN(C)C)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299833729	562886254	/nfs/dbraw/zinc/88/62/54/562886254.db2.gz	WCUVJPFUWRZGRI-DTGFBXAHSA-N	-1	3	797.943	4.405	1	10		KICFHM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(C[NH3+])c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299849806	562890551	/nfs/dbraw/zinc/89/05/51/562890551.db2.gz	ZBJJYWIEVGRTPN-UPZFVJMDSA-N	-1	3	726.820	4.213	1	10		KICFHM
C[C@@]12C(=O)c3cccc([O-])c3C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)NC(=O)[C@@H]31)[C@@H]2c1ccc(C(F)(F)F)cc1	ZINC000473127112	562899804	/nfs/dbraw/zinc/89/98/04/562899804.db2.gz	UUXAFXWNWFPOSM-TXKLFMOSSA-N	-1	3	509.480	4.435	1	10		KICFHM
CC1=NN(S(=O)(=O)c2ccccc2I)[C@H](c2cc(Br)ccc2[O-])C1	ZINC000653745709	562910372	/nfs/dbraw/zinc/91/03/72/562910372.db2.gz	OBJGZNISEHOXQQ-AWEZNQCLSA-N	-1	3	521.174	4.271	1	10		KICFHM
CC1=NN(S(=O)(=O)c2ccccc2I)[C@@H](c2cc(Br)ccc2[O-])C1	ZINC000653745711	562910361	/nfs/dbraw/zinc/91/03/61/562910361.db2.gz	OBJGZNISEHOXQQ-CQSZACIVSA-N	-1	3	521.174	4.271	1	10		KICFHM
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)[O-])cc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O	ZINC000072141344	562729368	/nfs/dbraw/zinc/72/93/68/562729368.db2.gz	JGZXBABAHUXSMS-QXFFIUSXSA-N	-1	3	569.743	4.378	3	10		KICFHM