smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)NC1CCN(C[C@@]2(O)CCN(S(C)(=O)=O)C2)CC1	ZINC000257279402	373151331	/nfs/dbraw/zinc/15/13/31/373151331.db2.gz	OGJZKRNFVYOFCE-ZDUSSCGKSA-N	0	1	319.427	-1.017	40	0		DAABMN
COCCN1CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C1	ZINC000257319337	373156230	/nfs/dbraw/zinc/15/62/30/373156230.db2.gz	VRYCHTYXYYHMSG-NSHDSACASA-N	0	1	307.416	-1.086	40	0		DAABMN
O=c1[nH]c(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000038580966	183003765	/nfs/dbraw/zinc/00/37/65/183003765.db2.gz	NDSPCQCIHGSYAS-UUOKFMHZSA-N	0	1	302.674	-1.203	40	0		DAABMN
O=CN(CCN[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000217392418	257132065	/nfs/dbraw/zinc/13/20/65/257132065.db2.gz	BOYLWJGUBQJVOT-QWRGUYRKSA-N	0	1	324.424	-1.591	40	0		DAABMN
O=CN(CCN[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000217392344	257132404	/nfs/dbraw/zinc/13/24/04/257132404.db2.gz	BOYLWJGUBQJVOT-MNOVXSKESA-N	0	1	324.424	-1.591	40	0		DAABMN
COC[C@H]1CCCN1C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O	ZINC000514289081	257216024	/nfs/dbraw/zinc/21/60/24/257216024.db2.gz	SNBJSZWTHJQWKS-NOOOWODRSA-N	0	1	308.400	-1.225	40	0	biogenic,in-vitro	DAABMN
CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cnc[nH]3)C2)C1=O	ZINC000225385807	277020064	/nfs/dbraw/zinc/02/00/64/277020064.db2.gz	YEDLTDOWWPWGJY-MNOVXSKESA-N	0	1	305.338	-1.602	40	0	biogenic,in-vitro	DAABMN
O=S(=O)(Cc1ccccc1)N[C@H]1[C@@H](O)[C@H](O)CO[C@@H]1O	ZINC000004897576	181169273	/nfs/dbraw/zinc/16/92/73/181169273.db2.gz	UDPVEKRRGBXJQU-RHYQMDGZSA-N	0	1	303.336	-1.455	40	0		DAABMN
CN(CCO)[C@@H]1[C@@H](O)[C@H](Oc2cccnc2)C[C@H]1NC(N)=O	ZINC000257287168	203013925	/nfs/dbraw/zinc/01/39/25/203013925.db2.gz	POULULNHRSPXNT-NDBYEHHHSA-N	0	1	310.354	-1.077	40	0		DAABMN
C[C@@]1(O)CN(CC(N)=O)CC[C@H]1n1cnc2c1ncnc2N	ZINC000257341141	203062368	/nfs/dbraw/zinc/06/23/68/203062368.db2.gz	ZIZNSMPJIHVLCG-AMIZOPFISA-N	0	1	305.342	-1.108	40	0		DAABMN
O=C([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC[NH2+]1	ZINC000004899791	372766429	/nfs/dbraw/zinc/76/64/29/372766429.db2.gz	VWXGFAIZUQBBBG-UWVGGRQHSA-N	0	1	309.326	-1.610	40	0		DAABMN
CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=S)c21	ZINC000038232996	373087043	/nfs/dbraw/zinc/08/70/43/373087043.db2.gz	VAXBEGYAFJOXBG-KQYNXXCUSA-N	0	1	315.355	-1.626	40	0		DAABMN
O=S(=O)(N1C[C@@H](O)[C@H](N2CCCC2)C1)N1CCOCC1	ZINC000257236573	373150514	/nfs/dbraw/zinc/15/05/14/373150514.db2.gz	HCUHCKAGEKBAPH-VXGBXAGGSA-N	0	1	305.400	-1.296	40	0		DAABMN
O=C([O-])C[N@H+]1CC[C@@](O)(CNC(=O)c2cscn2)[C@H](O)C1	ZINC000257259125	373152732	/nfs/dbraw/zinc/15/27/32/373152732.db2.gz	KWXWDJAHDZDFQN-BXKDBHETSA-N	0	1	315.351	-1.245	40	0		DAABMN
CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCOCC3)C2)C1=O	ZINC000225381381	373649277	/nfs/dbraw/zinc/64/92/77/373649277.db2.gz	WEXFPFMIWSMODR-NEPJUHHUSA-N	0	1	309.366	-1.346	40	0	biogenic,in-vitro	DAABMN
CN1CC[N@@H+](C2CCN(S(C)(=O)=O)CC2)C[C@@H](C(N)=O)C1	ZINC000257208065	409397469	/nfs/dbraw/zinc/39/74/69/409397469.db2.gz	BKNXZEVAPBAGIB-NSHDSACASA-N	0	1	318.443	-1.241	40	0		DAABMN
CC(=O)N1CCN([C@@H]2CN(C(=O)CN3CCCC3)C[C@H]2O)CC1	ZINC000257334346	409399336	/nfs/dbraw/zinc/39/93/36/409399336.db2.gz	YFMUUMSZCSXXMZ-HUUCEWRRSA-N	0	1	324.425	-1.182	40	0		DAABMN
CNC(=O)[C@H]1CN(C)CCN(S(=O)(=O)N2CCOCC2)C1	ZINC000257240264	277013865	/nfs/dbraw/zinc/01/38/65/277013865.db2.gz	HSUBDPAWRXAXIR-NSHDSACASA-N	0	1	320.415	-1.827	40	0		DAABMN
NC(=O)CCN1CCOC[C@](O)(CNC(=O)c2cnco2)C1	ZINC000257269657	373151439	/nfs/dbraw/zinc/15/14/39/373151439.db2.gz	MQVFWNROWNHHSA-ZDUSSCGKSA-N	0	1	312.326	-1.657	40	0		DAABMN
CN1CCN(C[C@]2(O)CCN(C(=O)CCn3cnnn3)C2)CC1	ZINC000257267290	373152622	/nfs/dbraw/zinc/15/26/22/373152622.db2.gz	MGQAOUXAXMKNLM-CQSZACIVSA-N	0	1	323.401	-1.726	40	0		DAABMN
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[nH]1	ZINC000017175013	182078330	/nfs/dbraw/zinc/07/83/30/182078330.db2.gz	BILFJOUETCPSRO-DMGYWXMPSA-N	0	1	303.271	-3.010	40	0		DAABMN
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[nH]1	ZINC000017175014	182078727	/nfs/dbraw/zinc/07/87/27/182078727.db2.gz	BILFJOUETCPSRO-WNCVEWTGSA-N	0	1	303.271	-3.010	40	0		DAABMN
COCCNC(=O)N[C@H]1CO[C@@H](CN2CCN(C)CC2)[C@@H]1O	ZINC000514288627	257216478	/nfs/dbraw/zinc/21/64/78/257216478.db2.gz	JHMSBRZRGKOPQC-RWMBFGLXSA-N	0	1	316.402	-1.692	40	0	biogenic,in-vitro	DAABMN
O[C@@H]1[C@@H](n2cncn2)[C@@H]2OC[C@@H](O2)[C@H]1NCc1cncnc1	ZINC000952844787	781533969	/nfs/dbraw/zinc/53/39/69/781533969.db2.gz	ZVTXHAUXGNWQDA-NJMOYASZSA-N	0	1	304.310	-1.116	40	0	biogenic,in-vitro	DAABMN
CS(=O)(=O)N1CCN(Cc2cnc[nH]2)C[C@H](C(N)=O)C1	ZINC000257327323	203051263	/nfs/dbraw/zinc/05/12/63/203051263.db2.gz	XAYDNKDHXNVTPM-VIFPVBQESA-N	0	1	301.372	-1.412	40	0		DAABMN
CS(=O)(=O)NC[C@]1(O)CCN(C(=O)c2cnc[nH]2)C[C@H]1O	ZINC000257214209	373152919	/nfs/dbraw/zinc/15/29/19/373152919.db2.gz	CLAVGJBRXHMYHZ-MWLCHTKSSA-N	0	1	318.355	-2.103	40	0		DAABMN
COCCN1CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C1	ZINC000257319336	373155338	/nfs/dbraw/zinc/15/53/38/373155338.db2.gz	VRYCHTYXYYHMSG-LLVKDONJSA-N	0	1	307.416	-1.086	40	0		DAABMN
[NH3+][C@@H](CC[NH2+][C@@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001530134	373352096	/nfs/dbraw/zinc/35/20/96/373352096.db2.gz	KRGPXXHMOXVMMM-CIUDSAMLSA-N	0	1	303.315	-1.620	40	0	biogenic,in-vitro	DAABMN
CC(=O)N1CCC(N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)CC1	ZINC000257305156	409399641	/nfs/dbraw/zinc/39/96/41/409399641.db2.gz	SORBSWSIPJZTKS-VXGBXAGGSA-N	0	1	305.400	-1.408	40	0		DAABMN
C[C@@H](C(=O)[O-])[NH+]1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000262273616	263292584	/nfs/dbraw/zinc/29/25/84/263292584.db2.gz	UIRDNYHIOLMHAJ-NSHDSACASA-N	0	1	320.415	-1.431	40	0		DAABMN
CC(=O)NC1CCN(C[C@]2(O)CCN(S(C)(=O)=O)C2)CC1	ZINC000257279401	278090111	/nfs/dbraw/zinc/09/01/11/278090111.db2.gz	OGJZKRNFVYOFCE-CYBMUJFWSA-N	0	1	319.427	-1.017	40	0		DAABMN
Cn1cc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cncn3)[C@H]2O)cn1	ZINC001534640222	929967876	/nfs/dbraw/zinc/96/78/76/929967876.db2.gz	VROJZDFMSSGHQO-NJMOYASZSA-N	0	1	306.326	-1.173	40	0		DAABMN
O=C([O-])C[N@@H+]1CCOC[C@](O)(CNC(=O)c2cnccn2)C1	ZINC000257327771	203051873	/nfs/dbraw/zinc/05/18/73/203051873.db2.gz	XCPYOKYGVFOYNN-ZDUSSCGKSA-N	0	1	310.310	-1.646	40	0		DAABMN
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC[P@@H](=O)CO)C(=O)[O-]	ZINC000015020035	372778471	/nfs/dbraw/zinc/77/84/71/372778471.db2.gz	VGEZOZJJXPKDEJ-FXQIFTODSA-N	0	1	323.286	-1.693	40	0	in-vitro	DAABMN
C[C@H](C(=O)[O-])[NH+]1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000262273614	263308852	/nfs/dbraw/zinc/30/88/52/263308852.db2.gz	UIRDNYHIOLMHAJ-LLVKDONJSA-N	0	1	320.415	-1.431	40	0		DAABMN
Cn1c2[nH]c(=NN)n(CCN3CCOCC3)c2c(=O)[nH]c1=O	ZINC000096306647	332178619	/nfs/dbraw/zinc/17/86/19/332178619.db2.gz	WXJNMBRYZOCKFE-UHFFFAOYSA-N	0	1	309.330	-1.959	40	0		DAABMN
Cn1c2[nH]c(=NN)n(CCN3CCOCC3)c2c(=O)n(C)c1=O	ZINC000096306646	332178654	/nfs/dbraw/zinc/17/86/54/332178654.db2.gz	YZNONZSCLQTGGC-UHFFFAOYSA-N	0	1	323.357	-1.949	40	0		DAABMN
CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O	ZINC000077264559	664037702	/nfs/dbraw/zinc/03/77/02/664037702.db2.gz	IBRHGEUNICARAN-UTUOFQBUSA-N	0	1	301.368	-1.151	40	0	biogenic,in-vitro	DAABMN
O=S(=O)(Cc1ccccc1)N[C@H]1[C@@H](O)OC[C@@H](O)[C@H]1O	ZINC000004897572	181169112	/nfs/dbraw/zinc/16/91/12/181169112.db2.gz	UDPVEKRRGBXJQU-KKOKHZNYSA-N	0	1	303.336	-1.455	40	0		DAABMN
O=S(=O)(Cc1ccccc1)N[C@@H]1[C@@H](O)OC[C@@H](O)[C@H]1O	ZINC000004897574	181169515	/nfs/dbraw/zinc/16/95/15/181169515.db2.gz	UDPVEKRRGBXJQU-KXNHARMFSA-N	0	1	303.336	-1.455	40	0		DAABMN
NC(=O)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1	ZINC000005329162	181230287	/nfs/dbraw/zinc/23/02/87/181230287.db2.gz	DELMGLRAJKNHKV-UHFFFAOYSA-N	0	1	310.291	-1.037	40	0		DAABMN
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(C=O)c(=O)[nH]1	ZINC000008652717	372771268	/nfs/dbraw/zinc/77/12/68/372771268.db2.gz	ITVPUYOBKAGVDF-DAGMQNCNSA-N	0	1	317.323	-1.433	40	0		DAABMN
CN1CCN(C[C@@]2(O)CCN(C(=O)CCn3cnnn3)C2)CC1	ZINC000257267289	373150779	/nfs/dbraw/zinc/15/07/79/373150779.db2.gz	MGQAOUXAXMKNLM-AWEZNQCLSA-N	0	1	323.401	-1.726	40	0		DAABMN
CS(=O)(=O)NC[C@]1(O)CN(C(=O)c2ccn[nH]2)C[C@H]1O	ZINC000257221712	373150828	/nfs/dbraw/zinc/15/08/28/373150828.db2.gz	DQFUEQBHZGNBRI-SCZZXKLOSA-N	0	1	304.328	-2.493	40	0		DAABMN
O=CN(CCN[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000217392190	257132500	/nfs/dbraw/zinc/13/25/00/257132500.db2.gz	BOYLWJGUBQJVOT-GHMZBOCLSA-N	0	1	324.424	-1.591	40	0		DAABMN
CN1CC[N@@H+](C2CCN(S(C)(=O)=O)CC2)C[C@H](C(N)=O)C1	ZINC000257208064	409398437	/nfs/dbraw/zinc/39/84/37/409398437.db2.gz	BKNXZEVAPBAGIB-LLVKDONJSA-N	0	1	318.443	-1.241	40	0		DAABMN
C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000004899790	181170381	/nfs/dbraw/zinc/17/03/81/181170381.db2.gz	PEYNRYREGPAOAK-LSJOCFKGSA-N	0	1	323.353	-1.222	40	0		DAABMN
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[nH]1	ZINC000005544759	181255209	/nfs/dbraw/zinc/25/52/09/181255209.db2.gz	BILFJOUETCPSRO-MELKFHRFSA-N	0	1	303.271	-3.010	40	0		DAABMN
O=C([O-])C[N@@H+]1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1	ZINC000257327770	203051889	/nfs/dbraw/zinc/05/18/89/203051889.db2.gz	XCPYOKYGVFOYNN-CYBMUJFWSA-N	0	1	310.310	-1.646	40	0		DAABMN
CS(=O)(=O)N1CCN(Cc2cnc[nH]2)C[C@@H](C(N)=O)C1	ZINC000257327322	203050944	/nfs/dbraw/zinc/05/09/44/203050944.db2.gz	XAYDNKDHXNVTPM-SECBINFHSA-N	0	1	301.372	-1.412	40	0		DAABMN
CNC(=O)[C@@H]1CN(C)CCN(S(=O)(=O)N2CCOCC2)C1	ZINC000257240263	373151794	/nfs/dbraw/zinc/15/17/94/373151794.db2.gz	HSUBDPAWRXAXIR-LLVKDONJSA-N	0	1	320.415	-1.827	40	0		DAABMN
O=CN(CCN[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000217392269	257132336	/nfs/dbraw/zinc/13/23/36/257132336.db2.gz	BOYLWJGUBQJVOT-WDEREUQCSA-N	0	1	324.424	-1.591	40	0		DAABMN
O=S(=O)(Cc1ccccc1)N[C@@H]1[C@@H](O)[C@H](O)CO[C@@H]1O	ZINC000004897575	181169430	/nfs/dbraw/zinc/16/94/30/181169430.db2.gz	UDPVEKRRGBXJQU-WYUUTHIRSA-N	0	1	303.336	-1.455	40	0		DAABMN
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[nH]1	ZINC000005544758	181255601	/nfs/dbraw/zinc/25/56/01/181255601.db2.gz	BILFJOUETCPSRO-UBAFNQBPSA-N	0	1	303.271	-3.010	40	0		DAABMN
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])CC[P@@H](=O)CO)C(=O)[O-]	ZINC000076932095	296093984	/nfs/dbraw/zinc/09/39/84/296093984.db2.gz	VGEZOZJJXPKDEJ-BWZBUEFSSA-N	0	1	323.286	-1.693	40	0	in-vitro	DAABMN
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(C=O)c(=O)[nH]1	ZINC000008652716	372772027	/nfs/dbraw/zinc/77/20/27/372772027.db2.gz	ITVPUYOBKAGVDF-IBNKKVAHSA-N	0	1	317.323	-1.433	40	0		DAABMN
NC(=O)CCN1CCOC[C@@](O)(CNC(=O)c2cnco2)C1	ZINC000257269656	373152010	/nfs/dbraw/zinc/15/20/10/373152010.db2.gz	MQVFWNROWNHHSA-CYBMUJFWSA-N	0	1	312.326	-1.657	40	0		DAABMN
CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O	ZINC000077265414	373308376	/nfs/dbraw/zinc/30/83/76/373308376.db2.gz	CSFOGLYALYASDT-UTUOFQBUSA-N	0	1	301.368	-1.151	40	0	biogenic,in-vitro	DAABMN