smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1c([O-])c([C@H]([NH3+])C(=O)[O-])ccc1I	ZINC000072197107	191074838	/nfs/dbraw/zinc/07/48/38/191074838.db2.gz	HRCSHZPDVSIBGY-YFKPBYRVSA-N	-1	3	308.075	0.663	10	10		DCCEHM
O=C(N[C@@H]1CCN(C2CCOCC2)C1=O)c1cccc(O)c1[O-]	ZINC000370506280	239177037	/nfs/dbraw/zinc/17/70/37/239177037.db2.gz	BCNRFGYLYUDTNS-GFCCVEGCSA-N	-1	3	320.345	0.608	10	10		DCCEHM
CN1CCCc2cc(CNC(=O)C[C@@H]3NC(=O)[N-]C3=O)ccc21	ZINC000155171792	396047680	/nfs/dbraw/zinc/04/76/80/396047680.db2.gz	OJFYFCVVDTVABG-LBPRGKRZSA-N	-1	3	316.361	0.283	10	10		DCCEHM
O=C(c1cccc(O)c1[O-])N1CCO[C@@H](Cn2cccn2)C1	ZINC000193063653	396443144	/nfs/dbraw/zinc/44/31/44/396443144.db2.gz	ZFHGWWZFZAMLBO-LLVKDONJSA-N	-1	3	303.318	0.836	10	10		DCCEHM
Cc1ccc(C(=O)N2CCN(C[C@@H](C)O)[C@@H](C)C2)c([O-])c1O	ZINC000182511183	526111654	/nfs/dbraw/zinc/11/16/54/526111654.db2.gz	KVIQKTRMXSYTPK-NWDGAFQWSA-N	-1	3	308.378	0.933	10	10		DCCEHM
O=C1N[C@@H](c2cc(Br)ccc2[O-])N2CCOC[C@@H]12	ZINC000093884116	296387653	/nfs/dbraw/zinc/38/76/53/296387653.db2.gz	IKAYATRGEDLXEG-GXSJLCMTSA-N	-1	3	313.151	0.984	10	10		DCCEHM
CC(=O)c1cc(Cl)cc(CN2CC[C@@](O)(C(N)=O)C2)c1[O-]	ZINC000285004968	415607409	/nfs/dbraw/zinc/60/74/09/415607409.db2.gz	LSLKXFXYAQKPNY-AWEZNQCLSA-N	-1	3	312.753	0.670	10	10		DCCEHM
Cc1cc(Cl)cc(CN2CCN3C(=O)C(=O)NC[C@H]3C2)c1[O-]	ZINC000180692219	524867224	/nfs/dbraw/zinc/86/72/24/524867224.db2.gz	VCUOGCHTUHISHG-LBPRGKRZSA-N	-1	3	323.780	0.497	10	10		DCCEHM
O=C1N[C@H](c2cc(Br)ccc2[O-])N2CCOC[C@H]12	ZINC000093884115	296394460	/nfs/dbraw/zinc/39/44/60/296394460.db2.gz	IKAYATRGEDLXEG-KOLCDFICSA-N	-1	3	313.151	0.984	10	10		DCCEHM
C[C@H]1CN(C(=O)c2cccc(O)c2[O-])C[C@@H]1N1CCOCC1	ZINC000187146614	396364342	/nfs/dbraw/zinc/36/43/42/396364342.db2.gz	CTXHIFMQXKNYRE-AAEUAGOBSA-N	-1	3	306.362	0.891	10	10		DCCEHM
CC(=O)c1cc(F)cc(CN2CC[C@H]3OCC(=O)N[C@@H]3C2)c1[O-]	ZINC000373975514	527211211	/nfs/dbraw/zinc/21/12/11/527211211.db2.gz	HQHNFDALNSPTIN-ZIAGYGMSSA-N	-1	3	322.336	0.823	10	10		DCCEHM
O=C(N[C@H]1CCN(C2CCOCC2)C1=O)c1cccc(O)c1[O-]	ZINC000370506281	534808822	/nfs/dbraw/zinc/80/88/22/534808822.db2.gz	BCNRFGYLYUDTNS-LBPRGKRZSA-N	-1	3	320.345	0.608	10	10		DCCEHM
CC[C@@H](CO)N1CCN(C(=O)c2ccc(C)c(O)c2[O-])CC1	ZINC000182846294	522555747	/nfs/dbraw/zinc/55/57/47/522555747.db2.gz	OBGHOOGXIPTNMC-LBPRGKRZSA-N	-1	3	308.378	0.935	10	10		DCCEHM
CS(=O)(=O)[C@@H]1CSCCN1C(=O)c1cccc(O)c1[O-]	ZINC000126467792	1177239914	/nfs/dbraw/zinc/23/99/14/1177239914.db2.gz	GPQVTDRUYCKKGT-SNVBAGLBSA-N	-1	3	317.388	0.658	10	10		DCCEHM
CN(Cc1cccc(F)c1[O-])[C@H]1CCN(S(C)(=O)=O)C1	ZINC000292718596	415848492	/nfs/dbraw/zinc/84/84/92/415848492.db2.gz	DYDIATYPBBXYFH-NSHDSACASA-N	-1	3	302.371	0.997	10	10		DCCEHM
CCN(CC)c1ccc(CNC(=O)C[C@@H]2NC(=O)[N-]C2=O)cc1	ZINC000179547561	528301532	/nfs/dbraw/zinc/30/15/32/528301532.db2.gz	PKQKTRRGEIASFW-ZDUSSCGKSA-N	-1	3	318.377	0.747	10	10		DCCEHM
CN(C)c1ccc(CNC(=O)C[C@@H]2NC(=O)[N-]C2=O)cc1F	ZINC000155163804	396047866	/nfs/dbraw/zinc/04/78/66/396047866.db2.gz	MMRFGXBGQFPOCQ-JTQLQIEISA-N	-1	3	308.313	0.106	10	10		DCCEHM
O=C1N[C@H](c2cc(Br)ccc2[O-])N2CCOC[C@@H]12	ZINC000093884117	395739563	/nfs/dbraw/zinc/73/95/63/395739563.db2.gz	IKAYATRGEDLXEG-ONGXEEELSA-N	-1	3	313.151	0.984	10	10		DCCEHM
C[C@H]1CN(C(=O)c2cccc(O)c2[O-])C[C@H]1N1CCOCC1	ZINC000187146650	396364630	/nfs/dbraw/zinc/36/46/30/396364630.db2.gz	CTXHIFMQXKNYRE-WCQYABFASA-N	-1	3	306.362	0.891	10	10		DCCEHM
O=C(NCCc1nnc2n1CCCC2)c1cccc(O)c1[O-]	ZINC000190653004	416281664	/nfs/dbraw/zinc/28/16/64/416281664.db2.gz	GYFOMZQGHJVOSK-UHFFFAOYSA-N	-1	3	302.334	0.998	10	10		DCCEHM
Cc1ccc(C(=O)N2CC[C@@H](N3CCOCC3)C2)c([O-])c1O	ZINC000182514779	237272548	/nfs/dbraw/zinc/27/25/48/237272548.db2.gz	MRSKTLMGWWOILO-GFCCVEGCSA-N	-1	3	306.362	0.953	10	10		DCCEHM
C[C@@H]1CN(C(=O)c2cccc(O)c2[O-])C[C@H]1N1CCOCC1	ZINC000187146634	396364444	/nfs/dbraw/zinc/36/44/44/396364444.db2.gz	CTXHIFMQXKNYRE-DGCLKSJQSA-N	-1	3	306.362	0.891	10	10		DCCEHM
CC(=O)c1cc(Cl)cc(CN2CC[C@](O)(C(N)=O)C2)c1[O-]	ZINC000285004974	415604750	/nfs/dbraw/zinc/60/47/50/415604750.db2.gz	LSLKXFXYAQKPNY-CQSZACIVSA-N	-1	3	312.753	0.670	10	10		DCCEHM
CN1CCCc2cc(CNC(=O)CN3CC(=O)[N-]C3=O)ccc21	ZINC000111586847	395809716	/nfs/dbraw/zinc/80/97/16/395809716.db2.gz	LPUAKJRQCOLMSC-UHFFFAOYSA-N	-1	3	316.361	0.237	10	10		DCCEHM
CCc1nc2n(n1)C[C@@H](NC(=O)c1cccc(O)c1[O-])CC2	ZINC000193071429	416313224	/nfs/dbraw/zinc/31/32/24/416313224.db2.gz	VBKNXVRTGKNVFU-VIFPVBQESA-N	-1	3	302.334	0.997	10	10		DCCEHM
CC[C@H](CO)N1CCN(C(=O)c2ccc(C)c(O)c2[O-])CC1	ZINC000182846314	522204170	/nfs/dbraw/zinc/20/41/70/522204170.db2.gz	OBGHOOGXIPTNMC-GFCCVEGCSA-N	-1	3	308.378	0.935	10	10		DCCEHM
CN(CC(C)(C)S(C)(=O)=O)C(=O)c1cccc(O)c1[O-]	ZINC000713902843	670169125	/nfs/dbraw/zinc/16/91/25/670169125.db2.gz	RVEZSTILOHRCKF-UHFFFAOYSA-N	-1	3	301.364	0.993	10	10		DCCEHM
O=C(CN1CCN(Cc2ccccc2[O-])CC1)N1CCOCC1	ZINC000179553837	396227745	/nfs/dbraw/zinc/22/77/45/396227745.db2.gz	YMTYSUHWWWXBOP-UHFFFAOYSA-N	-1	3	319.405	0.369	10	10		DCCEHM
Cc1cc(Cl)cc(CN2CCN3C(=O)C(=O)NC[C@@H]3C2)c1[O-]	ZINC000180692200	524864589	/nfs/dbraw/zinc/86/45/89/524864589.db2.gz	VCUOGCHTUHISHG-GFCCVEGCSA-N	-1	3	323.780	0.497	10	10		DCCEHM
Cc1ccc(C(=O)NC[C@H]2CN(C3CC3)CCO2)c([O-])c1O	ZINC000179500563	237248659	/nfs/dbraw/zinc/24/86/59/237248659.db2.gz	PEWHJXBGLRAAHS-LBPRGKRZSA-N	-1	3	306.362	0.999	10	10		DCCEHM
NS(=O)(=O)c1ccc(NC(=O)c2cc(O)c([O-])c(O)c2)cc1	ZINC000043024355	183331447	/nfs/dbraw/zinc/33/14/47/183331447.db2.gz	RTYPZPSJCZBLLQ-UHFFFAOYSA-N	-1	3	324.314	0.703	10	10		DCCEHM
CCN(CC)c1ccc(CNC(=O)CN2CC(=O)[N-]C2=O)cc1	ZINC000171864492	396126696	/nfs/dbraw/zinc/12/66/96/396126696.db2.gz	GUJCSVBJSAGUTE-UHFFFAOYSA-N	-1	3	318.377	0.701	10	10		DCCEHM
COc1c([O-])c(CN2CCN3CCOC[C@@H]3C2)ccc1[N+](=O)[O-]	ZINC000375717083	533442059	/nfs/dbraw/zinc/44/20/59/533442059.db2.gz	FFIXNUICTNDISN-LBPRGKRZSA-N	-1	3	323.349	0.825	10	10		DCCEHM
Cc1ccc(C(=O)NC[C@@H]2CN(C3CC3)CCO2)c([O-])c1O	ZINC000179500557	237247825	/nfs/dbraw/zinc/24/78/25/237247825.db2.gz	PEWHJXBGLRAAHS-GFCCVEGCSA-N	-1	3	306.362	0.999	10	10		DCCEHM
CCN(Cc1ccc(N(C)C)cc1)C(=O)C[C@@H]1NC(=O)[N-]C1=O	ZINC000155060677	396046115	/nfs/dbraw/zinc/04/61/15/396046115.db2.gz	MWCSTLJOEBIRIT-ZDUSSCGKSA-N	-1	3	318.377	0.699	10	10		DCCEHM
COc1c([O-])c(CN2CCN3CCOC[C@H]3C2)ccc1[N+](=O)[O-]	ZINC000375717077	533442642	/nfs/dbraw/zinc/44/26/42/533442642.db2.gz	FFIXNUICTNDISN-GFCCVEGCSA-N	-1	3	323.349	0.825	10	10		DCCEHM
CC[C@H](O)CN1CCN(C(=O)c2ccc(C)c(O)c2[O-])CC1	ZINC000179484994	396227716	/nfs/dbraw/zinc/22/77/16/396227716.db2.gz	BNUULDFMINHAIA-LBPRGKRZSA-N	-1	3	308.378	0.935	10	10		DCCEHM
O=C1N[C@@H](c2cc(Br)ccc2[O-])N2CCOC[C@H]12	ZINC000093884114	304680691	/nfs/dbraw/zinc/68/06/91/304680691.db2.gz	IKAYATRGEDLXEG-MWLCHTKSSA-N	-1	3	313.151	0.984	10	10		DCCEHM
CS(=O)(=O)[C@H]1CSCCN1C(=O)c1cccc(O)c1[O-]	ZINC000126468022	1177240513	/nfs/dbraw/zinc/24/05/13/1177240513.db2.gz	GPQVTDRUYCKKGT-JTQLQIEISA-N	-1	3	317.388	0.658	10	10		DCCEHM
CC[C@@H](O)CN1CCN(C(=O)c2ccc(C)c(O)c2[O-])CC1	ZINC000179485002	396227769	/nfs/dbraw/zinc/22/77/69/396227769.db2.gz	BNUULDFMINHAIA-GFCCVEGCSA-N	-1	3	308.378	0.935	10	10		DCCEHM
C[C@@H]1CN(C(=O)c2cccc(O)c2[O-])C[C@@H]1N1CCOCC1	ZINC000187146596	396364437	/nfs/dbraw/zinc/36/44/37/396364437.db2.gz	CTXHIFMQXKNYRE-YPMHNXCESA-N	-1	3	306.362	0.891	10	10		DCCEHM
Cc1ccc(C(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)c([O-])c1O	ZINC000182511071	526113112	/nfs/dbraw/zinc/11/31/12/526113112.db2.gz	KVIQKTRMXSYTPK-VXGBXAGGSA-N	-1	3	308.378	0.933	10	10		DCCEHM
CS(=O)(=O)N1CCCN(Cc2cccc(F)c2[O-])CC1	ZINC000272257983	130013525	/nfs/dbraw/zinc/01/35/25/130013525.db2.gz	JOZZHZLRKJOHMG-UHFFFAOYSA-N	-1	3	302.371	0.999	10	10		DCCEHM
C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CCN1	ZINC000262820431	396184759	/nfs/dbraw/zinc/18/47/59/396184759.db2.gz	WTQHBJGVPBJVDY-SECBINFHSA-N	-1	3	313.379	0.198	10	10		DCCEHM
O=C(C[C@@H]1NC(=O)[N-]C1=O)NCc1ccc(N2CCCC2)cc1	ZINC000057149605	184028565	/nfs/dbraw/zinc/02/85/65/184028565.db2.gz	ZVOOAYPSXIQFTN-ZDUSSCGKSA-N	-1	3	316.361	0.501	10	10		DCCEHM
O=C(c1cccc(O)c1[O-])N1CCO[C@H](Cn2cccn2)C1	ZINC000193063635	396442593	/nfs/dbraw/zinc/44/25/93/396442593.db2.gz	ZFHGWWZFZAMLBO-NSHDSACASA-N	-1	3	303.318	0.836	10	10		DCCEHM
CN(Cc1cccc(F)c1[O-])[C@@H]1CCN(S(C)(=O)=O)C1	ZINC000292718592	415849869	/nfs/dbraw/zinc/84/98/69/415849869.db2.gz	DYDIATYPBBXYFH-LLVKDONJSA-N	-1	3	302.371	0.997	10	10		DCCEHM
CCc1nc2n(n1)C[C@H](NC(=O)c1cccc(O)c1[O-])CC2	ZINC000193071419	416312993	/nfs/dbraw/zinc/31/29/93/416312993.db2.gz	VBKNXVRTGKNVFU-SECBINFHSA-N	-1	3	302.334	0.997	10	10		DCCEHM
Cc1ccc(C(=O)N2CC[C@H](N3CCOCC3)C2)c([O-])c1O	ZINC000182514757	237273696	/nfs/dbraw/zinc/27/36/96/237273696.db2.gz	MRSKTLMGWWOILO-LBPRGKRZSA-N	-1	3	306.362	0.953	10	10		DCCEHM