smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)[N-]C1=S	ZINC000002091420	569178662	/nfs/dbraw/zinc/17/86/62/569178662.db2.gz	OVRNIVRDIZVVTQ-SSUFTNFISA-N	-1	3	444.513	0.856	50	30		ICEAHM
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)N[O-]	ZINC000004507482	568774378	/nfs/dbraw/zinc/77/43/78/568774378.db2.gz	VVGFLHRPYCTXGJ-IRXDYDNUSA-N	-1	3	434.493	0.940	50	30		ICEAHM
CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)N[O-]	ZINC000004507483	568774366	/nfs/dbraw/zinc/77/43/66/568774366.db2.gz	VVGFLHRPYCTXGJ-SJORKVTESA-N	-1	3	434.493	0.940	50	30		ICEAHM
CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)N[O-]	ZINC000004507486	568774341	/nfs/dbraw/zinc/77/43/41/568774341.db2.gz	VVGFLHRPYCTXGJ-DLBZAZTESA-N	-1	3	434.493	0.940	50	30		ICEAHM
CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)N[O-]	ZINC000004507487	568774303	/nfs/dbraw/zinc/77/43/03/568774303.db2.gz	VVGFLHRPYCTXGJ-IAGOWNOFSA-N	-1	3	434.493	0.940	50	30		ICEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(CCO)c2c(=O)n(C)c1=O	ZINC000005226301	556038379	/nfs/dbraw/zinc/03/83/79/556038379.db2.gz	XPCCBFGTMGKHKD-QGMBQPNBSA-N	-1	3	437.254	0.340	50	30	biogenic	ICEAHM
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1CCc1ccc(S(N)(=O)=O)cc1	ZINC000008717918	569471192	/nfs/dbraw/zinc/47/11/92/569471192.db2.gz	IWMCMXTWAMKSNU-UHFFFAOYSA-N	-1	3	425.470	0.325	50	30		ICEAHM
O=C(NCCC[NH2+]CCCNC(=O)c1ccc(/C=N/[O-])nc1)c1ccc(/C=N/[O-])nc1	ZINC000008739272	556205863	/nfs/dbraw/zinc/20/58/63/556205863.db2.gz	XMDFFSRFGLIPRG-BMNRKXRESA-N	-1	3	427.465	0.622	50	30		ICEAHM
COCCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000009240851	569514652	/nfs/dbraw/zinc/51/46/52/569514652.db2.gz	YPNSDENKMUIIGJ-QGMBQPNBSA-N	-1	3	437.254	0.984	50	30		ICEAHM
Cn1c2nc(N=NCc3ccc(Br)cc3[O-])n(CCO)c2c(=O)n(C)c1=O	ZINC000009311090	569521760	/nfs/dbraw/zinc/52/17/60/569521760.db2.gz	LBLMXKVBMQCNDV-QGMBQPNBSA-N	-1	3	437.254	0.340	50	30		ICEAHM
Cn1c2nc(NN=Cc3ccc(Br)cc3[O-])n(CCO)c2c(=O)n(C)c1=O	ZINC000009311090	569521759	/nfs/dbraw/zinc/52/17/59/569521759.db2.gz	LBLMXKVBMQCNDV-QGMBQPNBSA-N	-1	3	437.254	0.340	50	30		ICEAHM
C=CCn1c2c(c(=O)[nH]c1=O)[C@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2	ZINC000012363712	519259593	/nfs/dbraw/zinc/25/95/93/519259593.db2.gz	UDMUIKXBVOJXJJ-OAHLLOKOSA-N	-1	3	430.364	0.411	50	30		ICEAHM
C=CCn1c2c(c(=O)[nH]c1=O)[C@@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2	ZINC000012363715	519259149	/nfs/dbraw/zinc/25/91/49/519259149.db2.gz	UDMUIKXBVOJXJJ-HNNXBMFYSA-N	-1	3	430.364	0.411	50	30		ICEAHM
C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cccc(S(=O)(=O)NCCC#N)c2)C1=O	ZINC000013010724	525903637	/nfs/dbraw/zinc/90/36/37/525903637.db2.gz	DGGKMUYCLATRPG-FQEVSTJZSA-N	-1	3	441.469	0.991	50	30		ICEAHM
C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cccc(S(=O)(=O)NCCC#N)c2)C1=O	ZINC000013010726	525331328	/nfs/dbraw/zinc/33/13/28/525331328.db2.gz	DGGKMUYCLATRPG-HXUWFJFHSA-N	-1	3	441.469	0.991	50	30		ICEAHM
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)CC1	ZINC000016175941	568872259	/nfs/dbraw/zinc/87/22/59/568872259.db2.gz	GULDPVUBXOMQAT-UHFFFAOYSA-N	-1	3	447.517	0.934	50	30		ICEAHM
O=C([O-])C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35	ZINC000019701771	556861459	/nfs/dbraw/zinc/86/14/59/556861459.db2.gz	IVEMPCACOMNRGI-OFDJEBHLSA-N	-1	3	427.413	0.035	50	30	biogenic	ICEAHM
C=CCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)[N-]C1=S	ZINC000020410716	569364052	/nfs/dbraw/zinc/36/40/52/569364052.db2.gz	OVRNIVRDIZVVTQ-RNQWEJQRSA-N	-1	3	444.513	0.856	50	30	biogenic	ICEAHM
C=CCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)[N-]C1=S	ZINC000100750920	556663245	/nfs/dbraw/zinc/66/32/45/556663245.db2.gz	OVRNIVRDIZVVTQ-XXYUJHKVSA-N	-1	3	444.513	0.856	50	30	biogenic	ICEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(CCO)c2c(=O)n(C)c1=O	ZINC000252637120	556693556	/nfs/dbraw/zinc/69/35/56/556693556.db2.gz	XPCCBFGTMGKHKD-UHFFFAOYSA-N	-1	3	437.254	0.340	50	30		ICEAHM
C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000257358041	568731610	/nfs/dbraw/zinc/73/16/10/568731610.db2.gz	RJFCWCBRUMGZSK-JPTAGYAQSA-N	-1	3	430.457	0.012	50	30		ICEAHM
C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000257358042	568731576	/nfs/dbraw/zinc/73/15/76/568731576.db2.gz	RJFCWCBRUMGZSK-MOVRNOQBSA-N	-1	3	430.457	0.012	50	30		ICEAHM
C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000257358043	568731621	/nfs/dbraw/zinc/73/16/21/568731621.db2.gz	RJFCWCBRUMGZSK-PIXXFSSRSA-N	-1	3	430.457	0.012	50	30		ICEAHM
C[C@@H]1c2cccc(O)c2CC2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	ZINC000257358044	568731628	/nfs/dbraw/zinc/73/16/28/568731628.db2.gz	RJFCWCBRUMGZSK-WHXNICCCSA-N	-1	3	430.457	0.012	50	30		ICEAHM