smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(=O)sc2cc(/C=C3\CCc4cc([O-])ccc4C3=O)ccc21	ZINC000588590151	1031990225	/nfs/dbraw/zinc/99/02/25/1031990225.db2.gz	CIMIBMAWTZMDQX-MDWZMJQESA-N	-1	1	337.400	3.518	10	30		EHEEMM
O=C(c1cnc2c(cnn2-c2cccc(F)c2)c1)c1ccccc1[O-]	ZINC000583650894	564018302	/nfs/dbraw/zinc/01/83/02/564018302.db2.gz	WJBYFUKUZFYOQJ-VLGSPTGOSA-N	-1	1	333.322	3.524	10	30		EHEEMM
COc1cccc(C(=O)C=C([O-])C(=O)Nc2cc(Cl)ccc2C)c1	ZINC000101355556	564019380	/nfs/dbraw/zinc/01/93/80/564019380.db2.gz	XARMUWIFHJTYOC-YVLHZVERSA-N	-1	1	345.782	3.920	10	30		EHEEMM
N#Cc1cc([N-]S(=O)(=O)c2cccc3ncccc32)ccc1Cl	ZINC000102319786	1030897783	/nfs/dbraw/zinc/89/77/83/1030897783.db2.gz	HZQNNLBETPOSIA-UHFFFAOYSA-N	-1	1	343.795	3.561	10	30		EHEEMM
Cc1ccc(S(=O)(=O)[N-]C(=S)Nc2ccc(Cl)cc2)cc1	ZINC000026388586	202142961	/nfs/dbraw/zinc/14/29/61/202142961.db2.gz	CVPVICAUGAZGCV-UHFFFAOYSA-N	-1	1	340.857	3.735	10	30		EHEEMM
Cc1ccc(S(=O)(=O)N=C([S-])Nc2ccc(Cl)cc2)cc1	ZINC000026388586	202142964	/nfs/dbraw/zinc/14/29/64/202142964.db2.gz	CVPVICAUGAZGCV-UHFFFAOYSA-N	-1	1	340.857	3.735	10	30		EHEEMM
Cc1ccc2c(c1CCC(=O)C(C)C)C(=O)C(=O)C(C(C)C)=C2[O-]	ZINC000014690916	526222528	/nfs/dbraw/zinc/22/25/28/526222528.db2.gz	BLNJUMJBWJMCEB-UHFFFAOYSA-N	-1	1	328.408	4.000	10	30	biogenic,in-vitro	EHEEMM
COc1ccc(C(=O)/C=C/c2ccc([O-])c(Cl)c2)cc1NC(C)=O	ZINC000102200677	1135488492	/nfs/dbraw/zinc/48/84/92/1135488492.db2.gz	XHNHQEOSGSBHBT-ZZXKWVIFSA-N	-1	1	345.782	3.909	10	30		EHEEMM
CC(C)(C)c1cc(C=Nc2nc(O)cc(=O)[n-]2)cc(C(C)(C)C)c1O	ZINC000005293129	563525593	/nfs/dbraw/zinc/52/55/93/563525593.db2.gz	DJIBUTWSABLBLM-KEBDBYFISA-N	-1	1	343.427	3.527	10	30		EHEEMM
CCc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2)cc1	ZINC000026484156	202143845	/nfs/dbraw/zinc/14/38/45/202143845.db2.gz	XICHSOHLOMWDEJ-UHFFFAOYSA-N	-1	1	338.816	3.617	10	30		EHEEMM
CCc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(Cl)cc2)cc1	ZINC000026484156	202143848	/nfs/dbraw/zinc/14/38/48/202143848.db2.gz	XICHSOHLOMWDEJ-UHFFFAOYSA-N	-1	1	338.816	3.617	10	30		EHEEMM
O=C([O-])C(=CC(=O)c1ccc(Br)cc1)Nc1ccccc1	ZINC000033373287	563915967	/nfs/dbraw/zinc/91/59/67/563915967.db2.gz	ZBYPYVNUNAVQBT-UVTDQMKNSA-N	-1	1	346.180	3.712	10	30		EHEEMM
O=C([O-])C(=CC(=O)c1ccccc1)Nc1ccc(Br)cc1	ZINC000005740985	563548502	/nfs/dbraw/zinc/54/85/02/563548502.db2.gz	ZDSMSGVRIRZXRU-UVTDQMKNSA-N	-1	1	346.180	3.712	10	30		EHEEMM
N/C(=N\[O-])c1ccccc1Oc1ccc(Cl)cc1Br	ZINC000020076409	212099356	/nfs/dbraw/zinc/09/93/56/212099356.db2.gz	CVSMEBHSCHIMGS-UHFFFAOYSA-N	-1	1	341.592	3.989	10	30		EHEEMM
O=[N+]([O-])c1cccc(NN=Cc2cc(Br)ccc2[O-])c1	ZINC000004921965	210323956	/nfs/dbraw/zinc/32/39/56/210323956.db2.gz	JTNHQMPVIBKSMX-OVCLIPMQSA-N	-1	1	336.145	3.509	10	30		EHEEMM
C/C(=N\[O-])c1cccc(NC(=O)c2ccc(Br)s2)c1	ZINC000019488635	212032072	/nfs/dbraw/zinc/03/20/72/212032072.db2.gz	BMBLYQQGHMGPRO-LZYBPNLTSA-N	-1	1	339.214	3.961	10	30		EHEEMM
CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccc(Br)cc1	ZINC000004926291	210325270	/nfs/dbraw/zinc/32/52/70/210325270.db2.gz	KIDMHWNTSMNJAV-LICLKQGHSA-N	-1	1	333.185	3.983	10	30		EHEEMM
O=[N+]([O-])c1cccc(NN=Cc2ccc([O-])c(Br)c2)c1	ZINC000006220941	563561307	/nfs/dbraw/zinc/56/13/07/563561307.db2.gz	CQZOPYRLJBPVPA-OVCLIPMQSA-N	-1	1	336.145	3.509	10	30		EHEEMM
Cc1c(Cl)ccc2c1[n-]cc(C(=O)Nc1ccccc1C#N)c2=O	ZINC000040359371	213293728	/nfs/dbraw/zinc/29/37/28/213293728.db2.gz	YFNPUFUIXZYLAH-UHFFFAOYSA-N	-1	1	337.766	3.614	10	30		EHEEMM
COc1ccc(O)cc1C(=O)/C=C\c1ccc([O-])c(Br)c1	ZINC000588410408	1020856801	/nfs/dbraw/zinc/85/68/01/1020856801.db2.gz	WQTAXKGNFXRQHY-DJWKRKHSSA-N	-1	1	349.180	3.765	10	30		EHEEMM
N/C(=N/[O-])c1c(Cl)cccc1Oc1cccc(Br)c1	ZINC000052906690	214153769	/nfs/dbraw/zinc/15/37/69/214153769.db2.gz	VGOSEPYLCAPKGD-UHFFFAOYSA-N	-1	1	341.592	3.989	10	30		EHEEMM
[O-]/N=C1\COc2cc(OCc3sccc3Br)ccc21	ZINC000062805457	214732297	/nfs/dbraw/zinc/73/22/97/214732297.db2.gz	PYEKUOHPTOETHE-RVDMUPIBSA-N	-1	1	340.198	3.660	10	30		EHEEMM
COc1ccc(C(=O)C=C(Nc2ccc(Cl)cc2)C(=O)[O-])cc1	ZINC000033455640	523535083	/nfs/dbraw/zinc/53/50/83/523535083.db2.gz	ASLTVGASBXPETI-XNTDXEJSSA-N	-1	1	331.755	3.612	10	30		EHEEMM
C/C(=N\[O-])c1ccccc1NC(=O)c1ccc(Br)cc1	ZINC000019427544	212027312	/nfs/dbraw/zinc/02/73/12/212027312.db2.gz	AEJOAGUJZRXYEZ-VCHYOVAHSA-N	-1	1	333.185	3.900	10	30		EHEEMM
C/C(=N\[O-])c1cccc(NC(=O)c2ccccc2Br)c1	ZINC000019431773	212026849	/nfs/dbraw/zinc/02/68/49/212026849.db2.gz	CPOHIOUOJBFNLC-VCHYOVAHSA-N	-1	1	333.185	3.900	10	30		EHEEMM
CCCCCOc1ccc(C=Nn2c(C)n[n-]c2=S)cc1OC	ZINC000001915992	520250123	/nfs/dbraw/zinc/25/01/23/520250123.db2.gz	AWYLNHGSMTYZRV-BOPFTXTBSA-N	-1	1	334.445	3.709	10	30		EHEEMM
C/C(=N\[O-])c1ccccc1NC(=O)c1ccccc1Br	ZINC000019802839	212070355	/nfs/dbraw/zinc/07/03/55/212070355.db2.gz	BXBJTKPTRBHOKO-VCHYOVAHSA-N	-1	1	333.185	3.900	10	30		EHEEMM
O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc([O-])c(Cl)c1	ZINC000004470544	210195508	/nfs/dbraw/zinc/19/55/08/210195508.db2.gz	LOFAXQAAFADMMB-NTEUORMPSA-N	-1	1	330.796	3.937	10	30		EHEEMM
C/C(=N\[O-])c1ccccc1NC(=O)c1cccc(Br)c1	ZINC000019802534	212070278	/nfs/dbraw/zinc/07/02/78/212070278.db2.gz	DUCSQUHUWFWHDW-VCHYOVAHSA-N	-1	1	333.185	3.900	10	30		EHEEMM
Clc1ccccc1CSc1nnc(NN=Cc2ccco2)[n-]1	ZINC000006336722	526989147	/nfs/dbraw/zinc/98/91/47/526989147.db2.gz	HAOBWOBEIQAMNK-LZYBPNLTSA-N	-1	1	333.804	3.789	10	30		EHEEMM
Cc1ccc2c(c1CCCC(C)(C)O)C(=O)C(=O)C(C(C)C)=C2[O-]	ZINC000019134768	563982956	/nfs/dbraw/zinc/98/29/56/563982956.db2.gz	SETMNJMIFBZFHB-UHFFFAOYSA-N	-1	1	330.424	3.936	10	30	biogenic	EHEEMM
C=CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)n[n-]c1=S	ZINC000032666730	564079344	/nfs/dbraw/zinc/07/93/44/564079344.db2.gz	ZZZMGXDYVDGBPZ-UHFFFAOYSA-N	-1	1	343.239	3.615	10	30		EHEEMM
Cc1c(Cl)ccc2c1[n-]cc(C(=O)Nc1ccc(C#N)cc1)c2=O	ZINC000040359408	213293647	/nfs/dbraw/zinc/29/36/47/213293647.db2.gz	VCHIFAYVTVQEIR-UHFFFAOYSA-N	-1	1	337.766	3.614	10	30		EHEEMM