smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1	ZINC000102959726	522829000	/nfs/dbraw/zinc/82/90/00/522829000.db2.gz	VLJVEODFXIERRF-ZZZRMYSXSA-N	-1	1	426.498	2.459	40	30		IEEBMM
COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1	ZINC000021334083	522830275	/nfs/dbraw/zinc/83/02/75/522830275.db2.gz	VLJVEODFXIERRF-KRJGEVQMSA-N	-1	1	426.498	2.459	40	30		IEEBMM
Cc1cncc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)n1	ZINC000077287239	526181030	/nfs/dbraw/zinc/18/10/30/526181030.db2.gz	UARTXGOLEHZWRF-UHFFFAOYSA-N	-1	1	445.545	2.283	40	30	in-vitro	IEEBMM
Cc1cncc(C(=O)NCCc2ccc(S(=O)(=O)N=C([O-])NC3CCCCC3)cc2)n1	ZINC000077287239	526181034	/nfs/dbraw/zinc/18/10/34/526181034.db2.gz	UARTXGOLEHZWRF-UHFFFAOYSA-N	-1	1	445.545	2.283	40	30	in-vitro	IEEBMM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@@H]1CC(=O)C(=C(C)[O-])C(=O)[C@@]21C	ZINC000001563327	555703221	/nfs/dbraw/zinc/70/32/21/555703221.db2.gz	CFUOSEIBRPBZQW-JLCFBVMHSA-N	-1	1	430.409	2.441	40	30		IEEBMM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@@H]1CC([O-])=C(C(C)=O)C(=O)[C@@]21C	ZINC000001563327	555703222	/nfs/dbraw/zinc/70/32/22/555703222.db2.gz	CFUOSEIBRPBZQW-JLCFBVMHSA-N	-1	1	430.409	2.441	40	30		IEEBMM
C#CCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OC	ZINC000408902046	556883417	/nfs/dbraw/zinc/88/34/17/556883417.db2.gz	DWZMQCNMIYQXOD-XYOKQWHBSA-N	-1	1	435.299	2.282	40	30		IEEBMM
COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cccc(OC)c3O)[n-]2)cc1	ZINC000020248716	557003411	/nfs/dbraw/zinc/00/34/11/557003411.db2.gz	DMVUVOHCJUNNRY-SSDVNMTOSA-N	-1	1	442.501	2.382	40	30		IEEBMM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@@H]1CC(=O)C(=C(C)[O-])C(=O)[C@]21C	ZINC000001563325	555703088	/nfs/dbraw/zinc/70/30/88/555703088.db2.gz	CFUOSEIBRPBZQW-PEBXRYMYSA-N	-1	1	430.409	2.441	40	30		IEEBMM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@@H]1CC([O-])=C(C(C)=O)C(=O)[C@]21C	ZINC000001563325	555703091	/nfs/dbraw/zinc/70/30/91/555703091.db2.gz	CFUOSEIBRPBZQW-PEBXRYMYSA-N	-1	1	430.409	2.441	40	30		IEEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C(=O)[N-]C1=S	ZINC000408901898	556882763	/nfs/dbraw/zinc/88/27/63/556882763.db2.gz	IOPPDQMJYMSQRE-KPKJPENVSA-N	-1	1	438.889	2.103	40	30		IEEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OCC(=O)OC	ZINC000408903507	556886074	/nfs/dbraw/zinc/88/60/74/556886074.db2.gz	YWWCLJFSDOSOIO-LFIBNONCSA-N	-1	1	444.509	2.178	40	30		IEEBMM
C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br	ZINC000409049541	556932189	/nfs/dbraw/zinc/93/21/89/556932189.db2.gz	WFXNNCZOLYVDRI-UHFFFAOYSA-N	-1	1	444.104	2.138	40	30		IEEBMM
Cn1c(=O)c(-c2[n-][nH]c(=O)c2N=Nc2ccc(Br)cc2)c(O)c2ccccc21	ZINC000100353773	527022675	/nfs/dbraw/zinc/02/26/75/527022675.db2.gz	PVRFOUYVKAMWAA-UHFFFAOYSA-N	-1	1	440.257	2.309	40	30		IEEBMM
Cn1c(=O)c(-c2[n-][nH]c(=O)c2N=Nc2cccc(Br)c2)c(O)c2ccccc21	ZINC000100353779	557258691	/nfs/dbraw/zinc/25/86/91/557258691.db2.gz	GFBTVPDBMJVYIT-UHFFFAOYSA-N	-1	1	440.257	2.309	40	30		IEEBMM
C/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OC)c(OC)c1OC	ZINC000102960309	568891034	/nfs/dbraw/zinc/89/10/34/568891034.db2.gz	DXYIHNKNBGHIII-ILMMAIJJSA-N	-1	1	442.497	2.460	40	30		IEEBMM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408695756	556098163	/nfs/dbraw/zinc/09/81/63/556098163.db2.gz	YHUJYPMKNRFPIJ-MHWRWJLKSA-N	-1	1	428.441	2.292	40	30		IEEBMM
C/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(OC)c(OC)c1OC	ZINC000021334066	518574361	/nfs/dbraw/zinc/57/43/61/518574361.db2.gz	DXYIHNKNBGHIII-MRDJGTGFSA-N	-1	1	442.497	2.460	40	30		IEEBMM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@H]1CC(=O)C(=C(C)[O-])C(=O)[C@@]21C	ZINC000001563326	555703176	/nfs/dbraw/zinc/70/31/76/555703176.db2.gz	CFUOSEIBRPBZQW-RCDICMHDSA-N	-1	1	430.409	2.441	40	30		IEEBMM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@H]1CC([O-])=C(C(C)=O)C(=O)[C@@]21C	ZINC000001563326	555703178	/nfs/dbraw/zinc/70/31/78/555703178.db2.gz	CFUOSEIBRPBZQW-RCDICMHDSA-N	-1	1	430.409	2.441	40	30		IEEBMM
COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1	ZINC000102959800	568891063	/nfs/dbraw/zinc/89/10/63/568891063.db2.gz	NQRFXXMROKNCOC-ZZZRMYSXSA-N	-1	1	426.498	2.459	40	30		IEEBMM
COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccc(O)c(OC)c1	ZINC000102959764	568890916	/nfs/dbraw/zinc/89/09/16/568890916.db2.gz	WLYNDWSUGKBCEV-CUAZKVIDSA-N	-1	1	442.497	2.165	40	30		IEEBMM
COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccccc1[N+](=O)[O-]	ZINC000021334076	522831891	/nfs/dbraw/zinc/83/18/91/522831891.db2.gz	PFCBOSDQXLMOSM-KXYWVBGFSA-N	-1	1	441.469	2.359	40	30		IEEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C(=O)[N-]C1=S	ZINC000408903676	556886037	/nfs/dbraw/zinc/88/60/37/556886037.db2.gz	WBCKHDHGAZCDEY-BJMVGYQFSA-N	-1	1	429.281	2.358	40	30		IEEBMM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1I	ZINC000408912393	556886330	/nfs/dbraw/zinc/88/63/30/556886330.db2.gz	FRFBABXQRCVMHK-JXMROGBWSA-N	-1	1	428.251	2.113	40	30		IEEBMM
Cn1c(=O)c(C2=NNC(=O)C2=NNc2ccccc2Br)c([O-])c2ccccc21	ZINC000100353784	557258652	/nfs/dbraw/zinc/25/86/52/557258652.db2.gz	IRXZCDACEKNZND-UHFFFAOYSA-N	-1	1	440.257	2.309	40	30		IEEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C(=O)[N-]C1=S	ZINC000408901715	556882829	/nfs/dbraw/zinc/88/28/29/556882829.db2.gz	AVONCSKBWCTIDM-KPKJPENVSA-N	-1	1	438.889	2.103	40	30		IEEBMM
COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1	ZINC000021334089	522831125	/nfs/dbraw/zinc/83/11/25/522831125.db2.gz	NQRFXXMROKNCOC-KRJGEVQMSA-N	-1	1	426.498	2.459	40	30		IEEBMM
COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1ccccc1[N+](=O)[O-]	ZINC000102959740	568890924	/nfs/dbraw/zinc/89/09/24/568890924.db2.gz	PFCBOSDQXLMOSM-ZCMVEBIOSA-N	-1	1	441.469	2.359	40	30		IEEBMM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@H]1CC(=O)C(=C(C)[O-])C(=O)[C@]21C	ZINC000001563324	555703226	/nfs/dbraw/zinc/70/32/26/555703226.db2.gz	CFUOSEIBRPBZQW-FPTDNZKUSA-N	-1	1	430.409	2.441	40	30		IEEBMM
CC(=O)Oc1c2c(c(C(C)=O)c(OC(C)=O)c1C)O[C@H]1CC([O-])=C(C(C)=O)C(=O)[C@]21C	ZINC000001563324	555703228	/nfs/dbraw/zinc/70/32/28/555703228.db2.gz	CFUOSEIBRPBZQW-FPTDNZKUSA-N	-1	1	430.409	2.441	40	30		IEEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)cc(I)c2[O-])C(=O)NC1=S	ZINC000408964756	556902211	/nfs/dbraw/zinc/90/22/11/556902211.db2.gz	RYMXKZQOIXRRPK-WEVVVXLNSA-N	-1	1	448.669	2.463	40	30		IEEBMM
C/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	ZINC000102960302	568890945	/nfs/dbraw/zinc/89/09/45/568890945.db2.gz	XASFRVNMVUTYPY-ILMMAIJJSA-N	-1	1	442.497	2.460	40	30		IEEBMM
CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cnn(CC)c3)[n-]2)s1	ZINC000020215363	556999165	/nfs/dbraw/zinc/99/91/65/556999165.db2.gz	HRZSIKBYTBXQEJ-PJQLUOCWSA-N	-1	1	438.568	2.161	40	30		IEEBMM
C/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1	ZINC000021334057	518573201	/nfs/dbraw/zinc/57/32/01/518573201.db2.gz	XASFRVNMVUTYPY-MRDJGTGFSA-N	-1	1	442.497	2.460	40	30		IEEBMM