smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(S(N)(=O)=O)cc2S(N)(=O)=O)cc1	ZINC000001655061	562923967	/nfs/dbraw/zinc/92/39/67/562923967.db2.gz	HZCIUEQHULUTSW-UHFFFAOYSA-N	-1	1	448.504	0.005	1	30		ICEFMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(S(N)(=O)=O)cc2S(N)(=O)=O)cc1	ZINC000001655061	562923965	/nfs/dbraw/zinc/92/39/65/562923965.db2.gz	HZCIUEQHULUTSW-UHFFFAOYSA-N	-1	1	448.504	0.005	1	30		ICEFMM
CO[C@@H]1[C@H](OC(=O)[N-]C(=O)c2ccccc2)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@]1(C)CO1	ZINC000003946253	562939709	/nfs/dbraw/zinc/93/97/09/562939709.db2.gz	NQOWZGJHEMTLMB-RLBUUEIYSA-N	-1	1	437.445	0.966	1	30		ICEFMM
CO[C@@H]1[C@H](OC(=O)[N-]C(=O)c2ccccc2)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@]1(C)CO1	ZINC000013908172	563013973	/nfs/dbraw/zinc/01/39/73/563013973.db2.gz	NQOWZGJHEMTLMB-FTWGMDGFSA-N	-1	1	437.445	0.966	1	30		ICEFMM
O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1	ZINC000026670650	563035375	/nfs/dbraw/zinc/03/53/75/563035375.db2.gz	KNOVVMIYEZBYPL-MOPGFXCFSA-N	-1	1	429.521	0.882	1	30		ICEFMM
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@H](c4ccc(F)cc4)O[C@H]32)c2nc(N)[n-]c(=O)c21	ZINC000027179749	563040088	/nfs/dbraw/zinc/04/00/88/563040088.db2.gz	PKFQDQFSBJWYQJ-TUXNIGETSA-N	-1	1	445.407	0.166	1	30		ICEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@H]3OC(CCC)(CCC)O[C@H]32)c1=O	ZINC000027180615	563040096	/nfs/dbraw/zinc/04/00/96/563040096.db2.gz	OOVYBEWZHHZABA-LSCFUAHRSA-N	-1	1	435.481	0.625	1	30		ICEFMM
CCCc1c(O)c(C(C)=O)ccc1OC[C@@H](O)CN[C@@H](CS)C(=O)NCC(=O)[O-]	ZINC000027901619	563048372	/nfs/dbraw/zinc/04/83/72/563048372.db2.gz	UHECNLNKYCUOPV-WFASDCNBSA-N	-1	1	428.507	0.376	1	30		ICEFMM
CCCc1c(O)c(C(C)=O)ccc1OC[C@H](O)CN[C@@H](CS)C(=O)NCC(=O)[O-]	ZINC000027901625	563048380	/nfs/dbraw/zinc/04/83/80/563048380.db2.gz	UHECNLNKYCUOPV-DOMZBBRYSA-N	-1	1	428.507	0.376	1	30		ICEFMM
CCCc1c(O)c(C(C)=O)ccc1OC[C@@H](O)CN[C@H](CS)C(=O)NCC(=O)[O-]	ZINC000027901627	563048383	/nfs/dbraw/zinc/04/83/83/563048383.db2.gz	UHECNLNKYCUOPV-SWLSCSKDSA-N	-1	1	428.507	0.376	1	30		ICEFMM
CCCc1c(O)c(C(C)=O)ccc1OC[C@H](O)CN[C@H](CS)C(=O)NCC(=O)[O-]	ZINC000027901630	563048389	/nfs/dbraw/zinc/04/83/89/563048389.db2.gz	UHECNLNKYCUOPV-IUODEOHRSA-N	-1	1	428.507	0.376	1	30		ICEFMM
CCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000034123679	563085652	/nfs/dbraw/zinc/08/56/52/563085652.db2.gz	XSMJNKRANAOJPR-UHFFFAOYSA-N	-1	1	448.845	0.772	1	30		ICEFMM
CCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1	ZINC000034123679	563085651	/nfs/dbraw/zinc/08/56/51/563085651.db2.gz	XSMJNKRANAOJPR-UHFFFAOYSA-N	-1	1	448.845	0.772	1	30		ICEFMM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c([S@](C)=O)nc3ccccn32)n1	ZINC000034292234	563086063	/nfs/dbraw/zinc/08/60/63/563086063.db2.gz	ALAPSEISJNALDJ-MUUNZHRXSA-N	-1	1	440.463	0.594	1	30		ICEFMM
COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2c([S@](C)=O)nc3ccccn32)n1	ZINC000034292234	563086062	/nfs/dbraw/zinc/08/60/62/563086062.db2.gz	ALAPSEISJNALDJ-MUUNZHRXSA-N	-1	1	440.463	0.594	1	30		ICEFMM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c([S@@](C)=O)nc3ccccn32)n1	ZINC000034292236	563086008	/nfs/dbraw/zinc/08/60/08/563086008.db2.gz	ALAPSEISJNALDJ-NDEPHWFRSA-N	-1	1	440.463	0.594	1	30		ICEFMM
COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2c([S@@](C)=O)nc3ccccn32)n1	ZINC000034292236	563086006	/nfs/dbraw/zinc/08/60/06/563086006.db2.gz	ALAPSEISJNALDJ-NDEPHWFRSA-N	-1	1	440.463	0.594	1	30		ICEFMM
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@H](c4ccc(F)cc4)O[C@H]32)c2nc(N)[n-]c(=O)c21	ZINC000038941120	563098594	/nfs/dbraw/zinc/09/85/94/563098594.db2.gz	PKFQDQFSBJWYQJ-LBTDBDNISA-N	-1	1	445.407	0.166	1	30		ICEFMM
CCCCCCCCCCn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000043361905	563120209	/nfs/dbraw/zinc/12/02/09/563120209.db2.gz	SMMABDRMNGZYGX-AZAGILFBSA-N	-1	1	439.513	0.221	1	30		ICEFMM
CCCCCCCCCCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000043361907	563120201	/nfs/dbraw/zinc/12/02/01/563120201.db2.gz	SMMABDRMNGZYGX-KDQZPGIASA-N	-1	1	439.513	0.221	1	30		ICEFMM
CCCCCCCCCCn1c2c(nc(N)[n-]c2=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000043361909	563120199	/nfs/dbraw/zinc/12/01/99/563120199.db2.gz	SMMABDRMNGZYGX-DRRHNWJESA-N	-1	1	439.513	0.221	1	30		ICEFMM
CCCCCCCCCCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000043361911	563120169	/nfs/dbraw/zinc/12/01/69/563120169.db2.gz	SMMABDRMNGZYGX-SCFUHWHPSA-N	-1	1	439.513	0.221	1	30		ICEFMM
CC(=O)C1=C([O-])[C@@H](N(C)C)[C@H]2C[C@H]3[C@@H](C(=O)c4c(O)cccc4[C@@]3(C)O)[C@@H](O)[C@]2(O)C1=O	ZINC000058550046	563144463	/nfs/dbraw/zinc/14/44/63/563144463.db2.gz	ZOFNMURYQZLKHZ-SBIMHLCZSA-N	-1	1	445.468	0.054	1	30		ICEFMM
CC(=O)C1=C([O-])[C@@]2(O)[C@H](O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]2[C@H](N(C)C)C1=O	ZINC000058550046	563144462	/nfs/dbraw/zinc/14/44/62/563144462.db2.gz	ZOFNMURYQZLKHZ-SBIMHLCZSA-N	-1	1	445.468	0.054	1	30		ICEFMM
COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccccc2/C(N)=N\[O-])cc1	ZINC000060049701	563146947	/nfs/dbraw/zinc/14/69/47/563146947.db2.gz	KXAXKPJNJJMWPL-UHFFFAOYSA-N	-1	1	436.490	0.919	1	30		ICEFMM
CC(=NNC(=N)N)c1cc([N-]S(=O)(=O)c2ccccc2)cc(C(C)=NNC(=N)N)c1	ZINC000066258510	563160287	/nfs/dbraw/zinc/16/02/87/563160287.db2.gz	BHYNYZPTCPONLZ-ASIDMNOUSA-N	-1	1	429.510	0.902	1	30		ICEFMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	ZINC000095554880	563181208	/nfs/dbraw/zinc/18/12/08/563181208.db2.gz	OHNPPLSPFFEZKL-LBPRGKRZSA-N	-1	1	436.399	0.843	1	30		ICEFMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	ZINC000095554880	563181206	/nfs/dbraw/zinc/18/12/06/563181206.db2.gz	OHNPPLSPFFEZKL-LBPRGKRZSA-N	-1	1	436.399	0.843	1	30		ICEFMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	ZINC000095554881	563181156	/nfs/dbraw/zinc/18/11/56/563181156.db2.gz	OHNPPLSPFFEZKL-GFCCVEGCSA-N	-1	1	436.399	0.843	1	30		ICEFMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	ZINC000095554881	563181154	/nfs/dbraw/zinc/18/11/54/563181154.db2.gz	OHNPPLSPFFEZKL-GFCCVEGCSA-N	-1	1	436.399	0.843	1	30		ICEFMM
O=C(Cc1cccc(O)c1)C(=O)c1ccc([O-])cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095918983	291316083	/nfs/dbraw/zinc/31/60/83/291316083.db2.gz	KVWSGVFEKANSIE-LBEOHRHLSA-N	-1	1	434.397	0.058	1	30	biogenic,in-vitro	ICEFMM