smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNC(=O)Cc1cc(=O)[n-]c(SCC(=O)NC(C)(C)C)n1	ZINC000022629037	212313736	/nfs/dbraw/zinc/31/37/36/212313736.db2.gz	DWPPEAMERYPWOV-UHFFFAOYSA-N	-1	1	338.433	1.034	10	30		EDEEMM
CC(=O)Nc1ccc(-c2ccc(C=NN3C(=O)[N-]C(=O)[C@@H]3O)o2)cc1	ZINC000001845255	201358976	/nfs/dbraw/zinc/35/89/76/201358976.db2.gz	JZOPHUCDTLXNJP-IWAJPKQASA-N	-1	1	342.311	1.949	10	30		EDEEMM
O=C([N-]S(=O)(=O)c1ccc(CO)cc1)NN1C[C@@H]2CCC[C@@H]2C1	ZINC000003651513	210071582	/nfs/dbraw/zinc/07/15/82/210071582.db2.gz	IHCHVBQHVIUSTM-BETUJISGSA-N	-1	1	339.417	1.018	10	30	endogenous,world	EDEEMM
O=S(=O)(N=C([O-])NN1C[C@@H]2CCC[C@@H]2C1)c1ccc(CO)cc1	ZINC000003651513	210071587	/nfs/dbraw/zinc/07/15/87/210071587.db2.gz	IHCHVBQHVIUSTM-BETUJISGSA-N	-1	1	339.417	1.018	10	30	endogenous,world	EDEEMM
N#Cc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)c3ccccc32)cc1[O-]	ZINC000188253877	442729829	/nfs/dbraw/zinc/72/98/29/442729829.db2.gz	BJDMKIYOTBRAFP-CQSZACIVSA-N	-1	1	342.376	1.912	10	30		EDEEMM
O=C(CSc1nnc(NN=Cc2ccco2)[n-]1)Nc1ccccn1	ZINC000254752146	443077215	/nfs/dbraw/zinc/07/72/15/443077215.db2.gz	IWMPZMHUGJGGRF-UHFFFAOYSA-N	-1	1	343.372	1.970	10	30		EDEEMM
CCOC(=O)c1cc(=O)c2c([O-])c(C[C@@H]3CO3)cc(C[C@H]3CO3)c2o1	ZINC000000157829	440804083	/nfs/dbraw/zinc/80/40/83/440804083.db2.gz	XWPORILQNZQHJZ-NEPJUHHUSA-N	-1	1	346.335	1.558	10	30		EDEEMM
CCOC(=O)c1cc([O-])c2c(=O)c(C[C@@H]3CO3)cc(C[C@H]3CO3)c-2o1	ZINC000000157829	440804088	/nfs/dbraw/zinc/80/40/88/440804088.db2.gz	XWPORILQNZQHJZ-NEPJUHHUSA-N	-1	1	346.335	1.558	10	30		EDEEMM
COc1ccc(C=NNc2n[n-]c(=S)[nH]2)cc1OCn1cccn1	ZINC000020259340	523448683	/nfs/dbraw/zinc/44/86/83/523448683.db2.gz	KHXFKWNWCFGSSV-OVCLIPMQSA-N	-1	1	345.388	1.781	10	30		EDEEMM
CCc1c([O-])n(-c2ccc(Br)cc2C#N)c(=O)[nH]c1=O	ZINC000164613406	529193457	/nfs/dbraw/zinc/19/34/57/529193457.db2.gz	SRBABPIGBGIKLQ-VIFPVBQESA-N	-1	1	336.145	1.930	10	30		EDEEMM
C#CCCn1c(=O)[nH]c([O-])c(-c2cccc(Br)c2)c1=O	ZINC000164326298	526754468	/nfs/dbraw/zinc/75/44/68/526754468.db2.gz	TVRFLZSQAJULNO-UHFFFAOYSA-N	-1	1	335.157	1.695	10	30		EDEEMM
CC[C@H](C#N)[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000160849736	441927728	/nfs/dbraw/zinc/92/77/28/441927728.db2.gz	UWSQIEZWDJKGIU-MRVPVSSYSA-N	-1	1	348.178	1.938	10	30		EDEEMM
N#Cc1c(Br)cccc1N1CCN(CCC(=O)[O-])CC1	ZINC000168370541	226214080	/nfs/dbraw/zinc/21/40/80/226214080.db2.gz	SRGKAINTXIXENN-UHFFFAOYSA-N	-1	1	338.205	1.917	10	30		EDEEMM
CCOC(=O)c1cc(=O)c2c([O-])c(C[C@H]3CO3)cc(C[C@H]3CO3)c2o1	ZINC000000157828	440803798	/nfs/dbraw/zinc/80/37/98/440803798.db2.gz	XWPORILQNZQHJZ-RYUDHWBXSA-N	-1	1	346.335	1.558	10	30		EDEEMM
CCOC(=O)c1cc([O-])c2c(=O)c(C[C@H]3CO3)cc(C[C@H]3CO3)c-2o1	ZINC000000157828	440803801	/nfs/dbraw/zinc/80/38/01/440803801.db2.gz	XWPORILQNZQHJZ-RYUDHWBXSA-N	-1	1	346.335	1.558	10	30		EDEEMM
O=C1[N-]C(=O)N(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)[C@H]1O	ZINC000002383210	440861463	/nfs/dbraw/zinc/86/14/63/440861463.db2.gz	PGORTQZSSAZLCK-FEZXJWFHSA-N	-1	1	330.256	1.899	10	30	world	EDEEMM
N#C[C@H]1c2cc(Oc3ccccc3)ccc2C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071682512	203103973	/nfs/dbraw/zinc/10/39/73/203103973.db2.gz	SAFFKAVNNWFZBB-HOTGVXAUSA-N	-1	1	338.319	1.945	10	30		EDEEMM
C=C(C)COc1ccccc1C(=O)N[C@@H](C)c1nc(CC(=O)[O-])n[nH]1	ZINC000055359516	518621164	/nfs/dbraw/zinc/62/11/64/518621164.db2.gz	ULPCTDCYSFRJRZ-NSHDSACASA-N	-1	1	344.371	1.878	10	30		EDEEMM
C=C(C)COc1ccccc1C(=O)N[C@@H](C)c1nnc(CC(=O)[O-])[nH]1	ZINC000055359516	518621168	/nfs/dbraw/zinc/62/11/68/518621168.db2.gz	ULPCTDCYSFRJRZ-NSHDSACASA-N	-1	1	344.371	1.878	10	30		EDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCC(=O)Nc2ccccc2)cc1	ZINC000036101738	213067231	/nfs/dbraw/zinc/06/72/31/213067231.db2.gz	BFORRHPAPSWRBW-UHFFFAOYSA-N	-1	1	347.396	1.826	10	30		EDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])NCC(=O)Nc2ccccc2)cc1	ZINC000036101738	213067233	/nfs/dbraw/zinc/06/72/33/213067233.db2.gz	BFORRHPAPSWRBW-UHFFFAOYSA-N	-1	1	347.396	1.826	10	30		EDEEMM
Cc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2cccc3c2NCC3)n1	ZINC000089210022	441527916	/nfs/dbraw/zinc/52/79/16/441527916.db2.gz	IRZNHWCWFFMBMQ-UHFFFAOYSA-N	-1	1	348.388	1.171	10	30		EDEEMM
Cc1nc(C)nc(NC([O-])=NS(=O)(=O)c2cccc3c2NCC3)n1	ZINC000089210022	441527919	/nfs/dbraw/zinc/52/79/19/441527919.db2.gz	IRZNHWCWFFMBMQ-UHFFFAOYSA-N	-1	1	348.388	1.171	10	30		EDEEMM
C#CCCn1c(=O)[nH]c([O-])c(-c2ccccc2Br)c1=O	ZINC000164322142	526754179	/nfs/dbraw/zinc/75/41/79/526754179.db2.gz	KGFLVUCGZVZVRF-UHFFFAOYSA-N	-1	1	335.157	1.695	10	30		EDEEMM
Cc1cc(C)n(C[C@@H]2CN(C(=O)c3ccc(C#N)c([O-])c3)CCO2)n1	ZINC000188474171	267322213	/nfs/dbraw/zinc/32/22/13/267322213.db2.gz	DVJITBQHTDARAG-INIZCTEOSA-N	-1	1	340.383	1.618	10	30		EDEEMM
CCc1nc(C2([N-]S(=O)(=O)c3ccc(C#N)nc3)CCCC2)no1	ZINC000177609327	442362619	/nfs/dbraw/zinc/36/26/19/442362619.db2.gz	RNQRVTZJXLQDCN-UHFFFAOYSA-N	-1	1	347.400	1.646	10	30		EDEEMM
N/C(=N/[O-])c1cc([N+](=O)[O-])ccc1-n1cc(Br)cn1	ZINC000050440136	214056927	/nfs/dbraw/zinc/05/69/27/214056927.db2.gz	FDYAKYJSOOPNMH-UHFFFAOYSA-N	-1	1	326.110	1.638	10	30		EDEEMM
N#Cc1ccc(C(=O)N[C@H]2CC[C@@H](C(=O)N3CCCC3)C2)cc1[O-]	ZINC000333164871	141274297	/nfs/dbraw/zinc/27/42/97/141274297.db2.gz	OIWMWRTXSJESMX-HIFRSBDPSA-N	-1	1	327.384	1.785	10	30		EDEEMM
N#Cc1ccc2cc(O)c(-c3ccc(N4CC[NH2+]CC4)nn3)cc2n1	ZINC000584630401	448586024	/nfs/dbraw/zinc/58/60/24/448586024.db2.gz	ZSZUXEAVYDRBAV-UHFFFAOYSA-N	-1	1	332.367	1.679	10	30		EDEEMM
CC1(C)S[C@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000003830204	440906894	/nfs/dbraw/zinc/90/68/94/440906894.db2.gz	BWWVAEOLVKTZFQ-VETDHQSRSA-N	-1	1	325.434	1.406	10	30		EDEEMM
O=C1Nc2ccc(S(=O)(=O)[O-])cc2/C1=C1/Nc2ccccc2C1=O	ZINC000012404528	441132650	/nfs/dbraw/zinc/13/26/50/441132650.db2.gz	IHBOEHLUIBMBMY-YPKPFQOOSA-N	-1	1	342.332	1.905	10	30	in-vivo	EDEEMM
CN1C(=C([O-])Nc2ccccn2)C(=O)c2sccc2S1(=O)=O	ZINC000040884328	277005226	/nfs/dbraw/zinc/00/52/26/277005226.db2.gz	WZWYJBNHTWCXIM-JLHYYAGUSA-N	-1	1	337.382	1.799	10	30		EDEEMM
C[C@H](C#N)[N-]C(=O)C(F)(F)c1ccc(OCC(=O)N(C)C)cc1	ZINC000186625526	711927006	/nfs/dbraw/zinc/92/70/06/711927006.db2.gz	LWESZWMSCSHXDO-SNVBAGLBSA-N	-1	1	325.315	1.274	10	30		EDEEMM
N#C[C@@H]1CC=C(c2cccc(S(N)(=O)=O)c2-c2nn[n-]n2)CC1	ZINC000584596840	448582341	/nfs/dbraw/zinc/58/23/41/448582341.db2.gz	NHHDXOPPKKPUND-SECBINFHSA-N	-1	1	330.373	1.221	10	30		EDEEMM
COCc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc(C#N)c([O-])c1	ZINC000188667123	442783358	/nfs/dbraw/zinc/78/33/58/442783358.db2.gz	ODXXXNZPABESEN-LBPRGKRZSA-N	-1	1	327.344	1.267	10	30		EDEEMM
N#C[C@H]1CC=C(c2cccc(S(N)(=O)=O)c2-c2nn[n-]n2)CC1	ZINC000584596841	448582385	/nfs/dbraw/zinc/58/23/85/448582385.db2.gz	NHHDXOPPKKPUND-VIFPVBQESA-N	-1	1	330.373	1.221	10	30		EDEEMM
COc1cc(CN=Nc2nn[n-]n2)c([N+](=O)[O-])cc1OCCC(C)C	ZINC000030738211	522006395	/nfs/dbraw/zinc/00/63/95/522006395.db2.gz	JDCQXLYEOGWXBY-NVNXTCNLSA-N	-1	1	349.351	1.987	10	30		EDEEMM
Cc1nc2cc(CNC(=O)c3cc(/C=N/[O-])nc(C)n3)ccc2o1	ZINC000144088503	441877878	/nfs/dbraw/zinc/87/78/78/441877878.db2.gz	DRFBIRVQIZNRSA-QGMBQPNBSA-N	-1	1	325.328	1.973	10	30		EDEEMM