smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1cc([C@@H]2CCN(C[C@@H](C)CC)C2=S)c(C(=O)C=C(C)N)[n-]1	ZINC000005543823	204139248	/nfs/dbraw/zinc/13/92/48/204139248.db2.gz	XGXCNPTUDNINHQ-LOKCTGBGSA-N	-1	3	391.537	3.399	1	30		GGEFHM
CCOC(=O)c1cc([C@H]2CCN(C[C@@H](C)CC)C2=S)c(C(=O)C=C(C)N)[n-]1	ZINC000005543820	204139457	/nfs/dbraw/zinc/13/94/57/204139457.db2.gz	XGXCNPTUDNINHQ-OIZKETEYSA-N	-1	3	391.537	3.399	1	30		GGEFHM
C/C(=N\[O-])c1ccc2[nH]c3c(c2c1)c1c(c2c3CCc3nn(C)cc3-2)C(=O)NC1	ZINC000029041260	204886579	/nfs/dbraw/zinc/88/65/79/204886579.db2.gz	CPZZPVRAQQJBTN-NSKAYECMSA-N	-1	3	385.427	3.262	1	30		GGEFHM
N#CC1(c2ccccc2)CCN(Cc2cc(C(=O)[O-])c(=O)n3ccccc23)CC1	ZINC000043204914	205082446	/nfs/dbraw/zinc/08/24/46/205082446.db2.gz	FIZKJEAQFWGPCP-UHFFFAOYSA-N	-1	3	387.439	3.055	1	30		GGEFHM
CCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](c1nc2cc(OC)ccc2[nH]1)C(C)C	ZINC000045484607	205097572	/nfs/dbraw/zinc/09/75/72/205097572.db2.gz	ZBABTKUZXKCXRY-ACJLOTCBSA-N	-1	3	390.484	3.087	1	30		GGEFHM
C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)N[O-])S(C)(=O)=O	ZINC000068266898	205272783	/nfs/dbraw/zinc/27/27/83/205272783.db2.gz	HRELUEGGLLSMRX-GOSISDBHSA-N	-1	3	381.881	3.248	1	30		GGEFHM
CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc([O-])cc5O[C@@]431)C2=O	ZINC000071294458	205280985	/nfs/dbraw/zinc/28/09/85/205280985.db2.gz	XCRBRZWMQVMPIY-OJVGWFQVSA-N	-1	3	396.439	3.461	1	30	biogenic,in-vitro	GGEFHM
CC(=O)O[C@@H](C)CO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000072182912	205317844	/nfs/dbraw/zinc/31/78/44/205317844.db2.gz	VDOGPGCFWWHLQS-KPZWWZAWSA-N	-1	3	388.416	3.096	1	30		GGEFHM
CC(=O)O[C@@H](C)CO[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000072182912	205317849	/nfs/dbraw/zinc/31/78/49/205317849.db2.gz	VDOGPGCFWWHLQS-KPZWWZAWSA-N	-1	3	388.416	3.096	1	30		GGEFHM
CC(C)(C)c1ccc(S(=O)(=O)N2CCC(CCCC(=O)N[O-])CC2)cc1	ZINC000073129892	205355825	/nfs/dbraw/zinc/35/58/25/205355825.db2.gz	SHANCBKSPMUJDL-UHFFFAOYSA-N	-1	3	382.526	3.061	1	30		GGEFHM
O=C(CCCCC[C@@H]1OCCCCCCOc2ccccc2NC1=O)N[O-]	ZINC000066251114	222139588	/nfs/dbraw/zinc/13/95/88/222139588.db2.gz	WCTLKUHJSQSAOJ-SFHVURJKSA-N	-1	3	378.469	3.419	1	30		GGEFHM
N=NC([N-]S(=O)(=O)c1cc2ccccc2s1)Nc1ccc(Cl)cc1	ZINC000001656673	206388800	/nfs/dbraw/zinc/38/88/00/206388800.db2.gz	BDJULBXPMRSJFI-UHFFFAOYSA-N	-1	3	380.882	3.175	1	30		GGEFHM
CCCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)[O-]	ZINC000014243908	207017896	/nfs/dbraw/zinc/01/78/96/207017896.db2.gz	IRBUWHNHRNBYPA-QRPXNZHTSA-N	-1	3	387.561	3.130	1	30		GGEFHM
C[C@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1	ZINC000026378178	207313553	/nfs/dbraw/zinc/31/35/53/207313553.db2.gz	SILIZLDVCNOAMI-LLVKDONJSA-N	-1	3	392.799	3.176	1	30		GGEFHM
O=C(Cc1csc(NC(=O)c2cccc(SC(F)(F)F)c2)n1)N[O-]	ZINC000028467667	207343018	/nfs/dbraw/zinc/34/30/18/207343018.db2.gz	YOAHRTSLLYGRSA-UHFFFAOYSA-N	-1	3	377.369	3.055	1	30		GGEFHM
CN(C)c1ccc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)cc1	ZINC000029038248	207353784	/nfs/dbraw/zinc/35/37/84/207353784.db2.gz	LEASDKVLAXCRCO-VNPYPLLHSA-N	-1	3	396.472	3.066	1	30		GGEFHM
COc1cccc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)c1	ZINC000029038259	207353889	/nfs/dbraw/zinc/35/38/89/207353889.db2.gz	ZIWCYJBBQMKDRL-SSINPHCUSA-N	-1	3	383.429	3.008	1	30		GGEFHM
COc1ccc(Oc2ccc(S(=O)(=O)[C@@H]3CCCCN([O-])C3=O)cc2)cc1	ZINC000029129903	207355512	/nfs/dbraw/zinc/35/55/12/207355512.db2.gz	ZCLGRPDLXFVIIK-GOSISDBHSA-N	-1	3	391.445	3.032	1	30		GGEFHM
COc1ccc(S(=O)(=O)[C@H](CC(=O)N[O-])CC(C)C)cc1OC1CCCC1	ZINC000029389570	207360993	/nfs/dbraw/zinc/36/09/93/207360993.db2.gz	PYGGWLWYZUEZDS-INIZCTEOSA-N	-1	3	399.509	3.101	1	30		GGEFHM
COc1ccc(S(=O)(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)N[O-])cc1	ZINC000003820502	581097686	/nfs/dbraw/zinc/09/76/86/581097686.db2.gz	XGMBTNMILCXDFB-UHFFFAOYSA-N	-1	3	381.494	3.426	1	30		GGEFHM
O=C([O-])[C@@H]1CCCN(CCON=C2c3ccccc3CCc3ccccc32)C1	ZINC000013863081	210096197	/nfs/dbraw/zinc/09/61/97/210096197.db2.gz	QAHRRKXCHVXIFM-LJQANCHMSA-N	-1	3	378.472	3.351	1	30		GGEFHM
COc1cc(OC)cc(OC2=C(Cl)C(=O)c3c(O)ccc([O-])c3C2=O)c1	ZINC000013652346	210076328	/nfs/dbraw/zinc/07/63/28/210076328.db2.gz	AMAWRKUVFOQIEI-UHFFFAOYSA-N	-1	3	376.748	3.023	1	30		GGEFHM
COc1cc(OC)cc(OC2=C(Cl)C(=O)c3c([O-])ccc(O)c3C2=O)c1	ZINC000013652346	210076334	/nfs/dbraw/zinc/07/63/34/210076334.db2.gz	AMAWRKUVFOQIEI-UHFFFAOYSA-N	-1	3	376.748	3.023	1	30		GGEFHM
CN1CCC(c2c3c(c(O)cc2[O-])C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)CC1	ZINC000013473132	210062926	/nfs/dbraw/zinc/06/29/26/210062926.db2.gz	ZCUPJNMFZQFHTK-YVLHZVERSA-N	-1	3	396.399	3.431	1	30		GGEFHM
O=C(CC12C[C@H]3C[C@@H](C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2)N[O-]	ZINC000095591332	211280194	/nfs/dbraw/zinc/28/01/94/211280194.db2.gz	FKKNUDQXXSMJHE-CCHVVGMOSA-N	-1	3	375.381	3.237	1	30		GGEFHM
COC1(OC)c2ccccc2C(=O)N(CCCCCC(=O)N[O-])c2ccccc21	ZINC000084710214	211174501	/nfs/dbraw/zinc/17/45/01/211174501.db2.gz	WSXRRQCJYOSHMG-UHFFFAOYSA-N	-1	3	398.459	3.207	1	30		GGEFHM
CC(C)CN([C@@H](C(=O)N[O-])C(C)C)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073195691	211125849	/nfs/dbraw/zinc/12/58/49/211125849.db2.gz	NNUQGANTDABHBL-GOSISDBHSA-N	-1	3	378.494	3.017	1	30		GGEFHM
CC(C)(C)NC([O-])=NS(=O)(=O)c1cnccc1N[C@H]1CCc2ccccc21	ZINC000071318547	211045720	/nfs/dbraw/zinc/04/57/20/211045720.db2.gz	GHEZILJZCGFHBE-HNNXBMFYSA-N	-1	3	388.493	3.172	1	30		GGEFHM
CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cnccc1N[C@H]1CCc2ccccc21	ZINC000071318547	211045724	/nfs/dbraw/zinc/04/57/24/211045724.db2.gz	GHEZILJZCGFHBE-HNNXBMFYSA-N	-1	3	388.493	3.172	1	30		GGEFHM
CC(C)(C)NC(=O)N=S(=O)([O-])c1cnccc1N[C@H]1CCc2ccccc21	ZINC000071318547	211045727	/nfs/dbraw/zinc/04/57/27/211045727.db2.gz	GHEZILJZCGFHBE-HNNXBMFYSA-N	-1	3	388.493	3.172	1	30		GGEFHM
CC(C)(C)NC([O-])=NS(=O)(=O)c1cnccc1N[C@@H]1CCc2ccccc21	ZINC000071318546	211045050	/nfs/dbraw/zinc/04/50/50/211045050.db2.gz	GHEZILJZCGFHBE-OAHLLOKOSA-N	-1	3	388.493	3.172	1	30		GGEFHM
CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cnccc1N[C@@H]1CCc2ccccc21	ZINC000071318546	211045052	/nfs/dbraw/zinc/04/50/52/211045052.db2.gz	GHEZILJZCGFHBE-OAHLLOKOSA-N	-1	3	388.493	3.172	1	30		GGEFHM
CC(C)(C)NC(=O)N=S(=O)([O-])c1cnccc1N[C@@H]1CCc2ccccc21	ZINC000071318546	211045055	/nfs/dbraw/zinc/04/50/55/211045055.db2.gz	GHEZILJZCGFHBE-OAHLLOKOSA-N	-1	3	388.493	3.172	1	30		GGEFHM
COc1ccc(-n2nc(C#C[C@@H](C)N([O-])C(N)=O)cc2-c2ccc(C)cc2)cc1	ZINC000028098302	212108641	/nfs/dbraw/zinc/10/86/41/212108641.db2.gz	YZGUSJRDXUSEBT-MRXNPFEDSA-N	-1	3	390.443	3.366	1	30		GGEFHM
O=C(CCCCC[C@H]1OCCCCCCOc2ccccc2NC1=O)N[O-]	ZINC000066251115	222138466	/nfs/dbraw/zinc/13/84/66/222138466.db2.gz	WCTLKUHJSQSAOJ-GOSISDBHSA-N	-1	3	378.469	3.419	1	30		GGEFHM
CC(=O)O[C@H](C)CO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000072182913	222216844	/nfs/dbraw/zinc/21/68/44/222216844.db2.gz	VDOGPGCFWWHLQS-KZULUSFZSA-N	-1	3	388.416	3.096	1	30		GGEFHM
CC(=O)O[C@H](C)CO[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000072182913	222216848	/nfs/dbraw/zinc/21/68/48/222216848.db2.gz	VDOGPGCFWWHLQS-KZULUSFZSA-N	-1	3	388.416	3.096	1	30		GGEFHM
CCn1cc(-c2n[n-]c(=S)n2N=Cc2ccccc2)c(=O)c2ccc(C)nc21	ZINC000072180369	222216961	/nfs/dbraw/zinc/21/69/61/222216961.db2.gz	HLAPSFGJBTUHRG-SRZZPIQSSA-N	-1	3	390.472	3.154	1	30		GGEFHM
C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)N[O-])[C@@H](O)c1cccnc1	ZINC000084602607	222317692	/nfs/dbraw/zinc/31/76/92/222317692.db2.gz	XDHPXTDIDHKVFF-UNMCSNQZSA-N	-1	3	378.428	3.263	1	30		GGEFHM
O=C(CCC1=CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)N[O-]	ZINC000095576986	222356471	/nfs/dbraw/zinc/35/64/71/222356471.db2.gz	DVYWCDJOAHDFDQ-UHFFFAOYSA-N	-1	3	396.287	3.278	1	30		GGEFHM
CCO[P@@](=O)(CCc1ccccc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-]	ZINC000013472498	204491423	/nfs/dbraw/zinc/49/14/23/204491423.db2.gz	DWFUVVZGNJNHKO-WINIVTDRSA-N	-1	3	388.404	3.391	1	30		GGEFHM
CCCCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[n-]c1=O	ZINC000043628015	205083441	/nfs/dbraw/zinc/08/34/41/205083441.db2.gz	RZDZZBTWBKGKDC-QGZVFWFLSA-N	-1	3	375.425	3.438	1	30		GGEFHM
[O-]N=C1CCc2cc(-c3nc(CN4CCOCC4)[nH]c3-c3ccncc3)ccc21	ZINC000040918516	205075451	/nfs/dbraw/zinc/07/54/51/205075451.db2.gz	DWFBOJKMUCONPK-LGUFXXKBSA-N	-1	3	389.459	3.095	1	30		GGEFHM
[O-]/N=C1\CCc2cc(-c3[nH]c(CN4CCOCC4)nc3-c3ccncc3)ccc21	ZINC000040918516	205075455	/nfs/dbraw/zinc/07/54/55/205075455.db2.gz	DWFBOJKMUCONPK-LGUFXXKBSA-N	-1	3	389.459	3.095	1	30		GGEFHM
N#Cc1ccc(CNC(=O)c2cc3c(c4c5ccccc5[nH]c42)C(=O)[N-]C3=O)cc1	ZINC000064454362	205189952	/nfs/dbraw/zinc/18/99/52/205189952.db2.gz	SAVFSQKRSRGFBL-UHFFFAOYSA-N	-1	3	394.390	3.006	1	30		GGEFHM
COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc3ccccc3c2)C(=O)N[O-])cc1	ZINC000013520756	581097673	/nfs/dbraw/zinc/09/76/73/581097673.db2.gz	ZBIYSEFCPUXCRC-NRFANRHFSA-N	-1	3	399.468	3.129	1	30		GGEFHM
O=C(N[O-])[C@H]1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1	ZINC000003817613	581099802	/nfs/dbraw/zinc/09/98/02/581099802.db2.gz	RUZDCFCMYATJSO-LJQANCHMSA-N	-1	3	377.400	3.031	1	30		GGEFHM
COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc3ccccc3c2)C(=O)N[O-])cc1	ZINC000001485906	206384161	/nfs/dbraw/zinc/38/41/61/206384161.db2.gz	ZBIYSEFCPUXCRC-OAQYLSRUSA-N	-1	3	399.468	3.129	1	30		GGEFHM
COc1ccc(S(=O)(=O)[C@@H](CC(=O)N[O-])CC(C)C)cc1OC1CCCC1	ZINC000029389573	207360410	/nfs/dbraw/zinc/36/04/10/207360410.db2.gz	PYGGWLWYZUEZDS-MRXNPFEDSA-N	-1	3	399.509	3.101	1	30		GGEFHM
CN(C)c1ccc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)cc1	ZINC000029038247	207353477	/nfs/dbraw/zinc/35/34/77/207353477.db2.gz	LEASDKVLAXCRCO-LYYWERACSA-N	-1	3	396.472	3.066	1	30		GGEFHM
COC(=O)[C@]1(c2cccc(OCc3ccc4ccccc4c3)c2)C[C@H]1C(=O)N[O-]	ZINC000029135310	207357312	/nfs/dbraw/zinc/35/73/12/207357312.db2.gz	RBSUCNUKTNDLBX-REWPJTCUSA-N	-1	3	391.423	3.355	1	30		GGEFHM
COc1ccc(-n2nc(C#C[C@H](C)N([O-])C(N)=O)cc2-c2ccc(C)cc2)cc1	ZINC000028098308	209180988	/nfs/dbraw/zinc/18/09/88/209180988.db2.gz	YZGUSJRDXUSEBT-INIZCTEOSA-N	-1	3	390.443	3.366	1	30		GGEFHM
C[C@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1	ZINC000027557744	221655844	/nfs/dbraw/zinc/65/58/44/221655844.db2.gz	IVDPZUHWAICFCI-LLVKDONJSA-N	-1	3	392.799	3.176	1	30		GGEFHM
C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC	ZINC000026973831	212108017	/nfs/dbraw/zinc/10/80/17/212108017.db2.gz	YLQBSSFZOXXRNR-OTWHNJEPSA-N	-1	3	388.508	3.053	1	30		GGEFHM
COc1ccc(-n2nc(C#CCN([O-])C(N)=O)cc2-c2ccc(Cl)cc2)cc1	ZINC000028105987	212109166	/nfs/dbraw/zinc/10/91/66/212109166.db2.gz	AYDNYRGVUVKXMA-UHFFFAOYSA-N	-1	3	396.834	3.323	1	30		GGEFHM
N#Cc1cccc(CNC(=O)c2cc3c(c4c5ccccc5[nH]c42)C(=O)[N-]C3=O)c1	ZINC000064235809	222070452	/nfs/dbraw/zinc/07/04/52/222070452.db2.gz	WAJOIUMBBNDPHS-UHFFFAOYSA-N	-1	3	394.390	3.006	1	30		GGEFHM
CC(C)CCN([C@@H](C(=O)N[O-])C(C)C)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073159108	222266440	/nfs/dbraw/zinc/26/64/40/222266440.db2.gz	MRJCPNBIHXIUFQ-LJQANCHMSA-N	-1	3	392.521	3.407	1	30	in-vitro	GGEFHM