smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC1=C([O-])NC(N2CCN(C=O)CC2)=NC12CCCC2	ZINC000014163139	351339247	/nfs/dbraw/zinc/33/92/47/351339247.db2.gz	MGCUPYRZFNXNGS-NSHDSACASA-N	-1	3	289.339	-0.301	40	30		CBEBHM
N#CC1=C([O-])NC(N2CCN(C=O)CC2)=NC12CCCC2	ZINC000014163135	351339481	/nfs/dbraw/zinc/33/94/81/351339481.db2.gz	MGCUPYRZFNXNGS-LLVKDONJSA-N	-1	3	289.339	-0.301	40	30		CBEBHM
[O-]c1ccc(/C=N/NC(=S)NN2CCOCC2)nc1	ZINC000017020935	351345224	/nfs/dbraw/zinc/34/52/24/351345224.db2.gz	INPDHJHDGYSNOK-NTUHNPAUSA-N	-1	3	281.341	-0.168	40	30		CBEBHM
CCCCC[C@@]1(C=NNC(N)=S)NC(=O)[N-]C1=O	ZINC000005551124	170112530	/nfs/dbraw/zinc/11/25/30/170112530.db2.gz	FNVCJUGBYVLBJQ-PQTFEYQYSA-N	-1	3	271.346	-0.036	40	30		CBEBHM
CCOC(=O)c1cc(O)c(C(=O)N(C)C)c(=S)[n-]1	ZINC000008694196	170346055	/nfs/dbraw/zinc/34/60/55/170346055.db2.gz	KGXFLLOQRKTFLP-QMMMGPOBSA-N	-1	3	270.310	-0.363	40	30		CBEBHM
O=C([O-])CC1C(=O)N2CCNC2=C1C(=O)C(F)(F)F	ZINC000103584632	419480260	/nfs/dbraw/zinc/48/02/60/419480260.db2.gz	YWAQBKZLJWPKFF-BYPYZUCNSA-N	-1	3	278.186	-0.134	40	30		CBEBHM
Cc1ncc(CO)c(C=NNC(=N)c2nonc2N)c1[O-]	ZINC000004536676	351320563	/nfs/dbraw/zinc/32/05/63/351320563.db2.gz	WTCXLPRUVJRAJN-CRKCGEKBSA-N	-1	3	291.271	-0.707	40	30		CBEBHM
COc1[n-]c([C@@H](O)[C@@H]2OC(C)(C)OC[C@H]2O)nc1C#N	ZINC000005386027	170093600	/nfs/dbraw/zinc/09/36/00/170093600.db2.gz	CKMNGRYCCSKASJ-HRDYMLBCSA-N	-1	3	283.284	-0.164	40	30		CBEBHM
COc1nc([C@@H](O)[C@@H]2OC(C)(C)OC[C@H]2O)[n-]c1C#N	ZINC000005386027	170093602	/nfs/dbraw/zinc/09/36/02/170093602.db2.gz	CKMNGRYCCSKASJ-HRDYMLBCSA-N	-1	3	283.284	-0.164	40	30		CBEBHM
CCOC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)[O-]	ZINC000004899857	544417474	/nfs/dbraw/zinc/41/74/74/544417474.db2.gz	ACGMFEAFBBMUMQ-BQBZGAKWSA-N	-1	3	278.330	-0.844	40	30		CBEBHM
O=C[C@H](CO)C[C@@H](C=O)n1cnc2c1nc[n-]c2=O	ZINC000017047157	351346215	/nfs/dbraw/zinc/34/62/15/351346215.db2.gz	GBFULIYMRFPTHW-SFYZADRCSA-N	-1	3	264.241	-0.943	40	30		CBEBHM
[O-]/N=C/c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005390391	527600415	/nfs/dbraw/zinc/60/04/15/527600415.db2.gz	MYHIASDRWCYSOA-VSJWKZOLSA-N	-1	3	268.269	-0.654	40	30		CBEBHM
CCCCC[C@]1(C=NNC(N)=S)NC(=O)[N-]C1=O	ZINC000001602415	351304958	/nfs/dbraw/zinc/30/49/58/351304958.db2.gz	FNVCJUGBYVLBJQ-HAAVITCDSA-N	-1	3	271.346	-0.036	40	30		CBEBHM
COc1[n-]c([C@@H](O)[C@H]2OC(C)(C)OC[C@@H]2O)nc1C#N	ZINC000003590924	351314505	/nfs/dbraw/zinc/31/45/05/351314505.db2.gz	CKMNGRYCCSKASJ-CIUDSAMLSA-N	-1	3	283.284	-0.164	40	30		CBEBHM
COc1nc([C@@H](O)[C@H]2OC(C)(C)OC[C@@H]2O)[n-]c1C#N	ZINC000003590924	351314510	/nfs/dbraw/zinc/31/45/10/351314510.db2.gz	CKMNGRYCCSKASJ-CIUDSAMLSA-N	-1	3	283.284	-0.164	40	30		CBEBHM
CCCCC[C@@]1(C=NNC(N)=S)NC(=O)[N-]C1=O	ZINC000017284523	351346254	/nfs/dbraw/zinc/34/62/54/351346254.db2.gz	FNVCJUGBYVLBJQ-OGGBREFQSA-N	-1	3	271.346	-0.036	40	30		CBEBHM
CN1CCN(S(=O)(=O)c2ccc(/C(N)=N/[O-])cc2)CC1	ZINC000057469805	351554465	/nfs/dbraw/zinc/55/44/65/351554465.db2.gz	FKZBLMZLIJKAIG-UHFFFAOYSA-N	-1	3	298.368	-0.283	40	30		CBEBHM
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COCC(=O)[O-]	ZINC000008300661	560108051	/nfs/dbraw/zinc/10/80/51/560108051.db2.gz	BFNDAJDAKFHOKF-SDDRHHMPSA-N	-1	3	280.324	-0.453	40	30	biogenic,in-vitro	CBEBHM
Cc1nn2c(nnc3c2SC(N)=N[N-]C3=O)c1C#N	ZINC000016958137	282308955	/nfs/dbraw/zinc/30/89/55/282308955.db2.gz	AKXJKRRKIQSPQY-UHFFFAOYSA-N	-1	3	274.269	-0.630	40	30		CBEBHM
O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@H](CS)O2)cc1F	ZINC000004775621	351320351	/nfs/dbraw/zinc/32/03/51/351320351.db2.gz	PFPJGSFIFKFILK-DSYKOEDSSA-N	-1	3	262.262	-0.746	40	30		CBEBHM
CCCC[C@]1(C=NNC(N)=S)NC(=O)[N-]C1=O	ZINC000017284513	351346129	/nfs/dbraw/zinc/34/61/29/351346129.db2.gz	YTKWGTJWXCPKBB-QQCYMQAYSA-N	-1	3	257.319	-0.222	40	30		CBEBHM
[O-]/N=C\c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000104151452	351789497	/nfs/dbraw/zinc/78/94/97/351789497.db2.gz	MYHIASDRWCYSOA-WXUIMMGKSA-N	-1	3	268.269	-0.654	40	30		CBEBHM
COc1c([O-])ccc(C=NNC(N)=N[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000408718494	353926985	/nfs/dbraw/zinc/92/69/85/353926985.db2.gz	ZSEJASDSIJBTLY-WCIBSUBMSA-N	-1	3	298.215	-0.051	40	30		CBEBHM
O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CS)O2)cc1F	ZINC000004775618	296523972	/nfs/dbraw/zinc/52/39/72/296523972.db2.gz	PFPJGSFIFKFILK-ACZMJKKPSA-N	-1	3	262.262	-0.746	40	30		CBEBHM
O=C1c2c([O-])ccc(O)c2C(=O)C(CO)=C1CO	ZINC000005566507	170113955	/nfs/dbraw/zinc/11/39/55/170113955.db2.gz	VEVHOMZSENWUED-UHFFFAOYSA-N	-1	3	250.206	-0.242	40	30		CBEBHM
NS(=O)(=O)c1ccc(NC(=O)CC(=O)N[O-])cc1	ZINC000022130370	171354740	/nfs/dbraw/zinc/35/47/40/171354740.db2.gz	HHWYOTOXDNHTBN-UHFFFAOYSA-N	-1	3	273.270	-0.832	40	30		CBEBHM
O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CS)O2)cc1F	ZINC000004775620	351320668	/nfs/dbraw/zinc/32/06/68/351320668.db2.gz	PFPJGSFIFKFILK-VQVTYTSYSA-N	-1	3	262.262	-0.746	40	30		CBEBHM
O=C[C@@H](CO)C[C@H](C=O)n1cnc2c1nc[n-]c2=O	ZINC000017047159	351346113	/nfs/dbraw/zinc/34/61/13/351346113.db2.gz	GBFULIYMRFPTHW-JGVFFNPUSA-N	-1	3	264.241	-0.943	40	30		CBEBHM
CCCCC[C@]1(C=NNC(N)=S)NC(=O)[N-]C1=O	ZINC000017284527	351346168	/nfs/dbraw/zinc/34/61/68/351346168.db2.gz	FNVCJUGBYVLBJQ-GWHHBTOMSA-N	-1	3	271.346	-0.036	40	30		CBEBHM
CCCC[C@@]1(C=NNC(N)=S)NC(=O)[N-]C1=O	ZINC000006273894	170187651	/nfs/dbraw/zinc/18/76/51/170187651.db2.gz	YTKWGTJWXCPKBB-BVBCSLMJSA-N	-1	3	257.319	-0.426	40	30		CBEBHM
NC1=C(Br)C(=O)c2nc(=O)[nH]c([O-])c2C1=O	ZINC000001608433	295209485	/nfs/dbraw/zinc/20/94/85/295209485.db2.gz	BUHVXQXAWWJLQQ-UHFFFAOYSA-N	-1	3	286.041	-0.993	40	30		CBEBHM
CCCC[C@@]1(CN=NC(N)=S)NC(=O)[N-]C1=O	ZINC000013553975	351337826	/nfs/dbraw/zinc/33/78/26/351337826.db2.gz	YTKWGTJWXCPKBB-WUFUFFIZSA-N	-1	3	257.319	-0.015	40	30		CBEBHM
CCOC(=O)c1cc(O)c(C(=O)N(C)C)c(=S)[n-]1	ZINC000101393085	351782492	/nfs/dbraw/zinc/78/24/92/351782492.db2.gz	KGXFLLOQRKTFLP-MRVPVSSYSA-N	-1	3	270.310	-0.363	40	30		CBEBHM
COc1c([O-])ccc(CN=Nc2nncn2N)c1[N+](=O)[O-]	ZINC000408720521	420235207	/nfs/dbraw/zinc/23/52/07/420235207.db2.gz	SQCCYJIDKSDQRC-UUILKARUSA-N	-1	3	293.243	0.060	40	30		CBEBHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@H](CS)O2)cc1F	ZINC000004775619	351320750	/nfs/dbraw/zinc/32/07/50/351320750.db2.gz	PFPJGSFIFKFILK-LYFYHCNISA-N	-1	3	262.262	-0.746	40	30		CBEBHM
O=C[C@@H](C[C@H](C=O)CO)n1cnc2c1nc[n-]c2=O	ZINC000017047161	351346968	/nfs/dbraw/zinc/34/69/68/351346968.db2.gz	GBFULIYMRFPTHW-HTQZYQBOSA-N	-1	3	264.241	-0.943	40	30		CBEBHM
Cc1cc(=O)[n-]c(N=NCCn2ccc(=O)[nH]c2=O)n1	ZINC000023042575	351358374	/nfs/dbraw/zinc/35/83/74/351358374.db2.gz	CVHXNBUNSSDHAJ-KGVSQERTSA-N	-1	3	276.256	-0.974	40	30		CBEBHM
COc1[n-]c([C@@H](O)[C@H]2OC(C)(C)OC[C@H]2O)nc1C#N	ZINC000005386029	170093407	/nfs/dbraw/zinc/09/34/07/170093407.db2.gz	CKMNGRYCCSKASJ-VGMNWLOBSA-N	-1	3	283.284	-0.164	40	30		CBEBHM
COc1nc([C@@H](O)[C@H]2OC(C)(C)OC[C@H]2O)[n-]c1C#N	ZINC000005386029	170093409	/nfs/dbraw/zinc/09/34/09/170093409.db2.gz	CKMNGRYCCSKASJ-VGMNWLOBSA-N	-1	3	283.284	-0.164	40	30		CBEBHM
N[C@@H](CC(=O)[O-])C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000006529686	170210783	/nfs/dbraw/zinc/21/07/83/170210783.db2.gz	OJAMBAAUYASIRM-QWRGUYRKSA-N	-1	3	264.281	-0.285	40	30		CBEBHM
C=CCn1c(=O)[nH]c(C(=O)[O-])c(CN(C)C)c1=O	ZINC000222653430	352241893	/nfs/dbraw/zinc/24/18/93/352241893.db2.gz	CTXPMYXZTCFPDT-UHFFFAOYSA-N	-1	3	253.258	-0.518	40	30		CBEBHM
[O-]/N=C/c1ccccc1N[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005390392	527600644	/nfs/dbraw/zinc/60/06/44/527600644.db2.gz	MYHIASDRWCYSOA-FDIPNJJESA-N	-1	3	268.269	-0.654	40	30		CBEBHM
C[C@](O)(C#Cc1ccccc1)CN[C@H](CC(N)=O)C(=O)[O-]	ZINC000003168746	291334456	/nfs/dbraw/zinc/33/44/56/291334456.db2.gz	BGHWBCYCCADLAT-DOMZBBRYSA-N	-1	3	290.319	-0.293	40	30		CBEBHM
CCOC(=O)[C@@H](CS)NC(=O)[C@H](N)CCC(=O)[O-]	ZINC000164096144	544476872	/nfs/dbraw/zinc/47/68/72/544476872.db2.gz	ACGMFEAFBBMUMQ-RNFRBKRXSA-N	-1	3	278.330	-0.844	40	30		CBEBHM
COC(=O)c1cn(NC([O-])=CC#N)cc2c(=O)[nH]nc1-2	ZINC000524733095	420395312	/nfs/dbraw/zinc/39/53/12/420395312.db2.gz	UCAAPIVVHJZEJU-UHFFFAOYSA-N	-1	3	275.224	-0.141	40	30		CBEBHM
C[C@@](O)(C#Cc1ccccc1)CN[C@@H](CC(N)=O)C(=O)[O-]	ZINC000003168744	289110670	/nfs/dbraw/zinc/11/06/70/289110670.db2.gz	BGHWBCYCCADLAT-SWLSCSKDSA-N	-1	3	290.319	-0.293	40	30		CBEBHM
N#C[C@H]1C[C@@H]2O[C@H]1CC(=O)[C@@]2(O)c1occc(=O)c1[O-]	ZINC000005639798	351324483	/nfs/dbraw/zinc/32/44/83/351324483.db2.gz	CLGSIQRXIBJIKG-SMIZEPBPSA-N	-1	3	277.232	-0.197	40	30		CBEBHM
CCOC(=O)[C@@H](CS)NC(=O)[C@@H](N)CCC(=O)[O-]	ZINC000164096374	544477936	/nfs/dbraw/zinc/47/79/36/544477936.db2.gz	ACGMFEAFBBMUMQ-NKWVEPMBSA-N	-1	3	278.330	-0.844	40	30		CBEBHM
N#C[C@H]1C[C@@H]2O[C@H]1CC(=O)[C@]2(O)c1occc(=O)c1[O-]	ZINC000005639797	303171867	/nfs/dbraw/zinc/17/18/67/303171867.db2.gz	CLGSIQRXIBJIKG-SXKJEGSASA-N	-1	3	277.232	-0.197	40	30		CBEBHM
CCOC(=O)[C@H](CS)NC(=O)[C@H](N)CCC(=O)[O-]	ZINC000164096255	544477673	/nfs/dbraw/zinc/47/76/73/544477673.db2.gz	ACGMFEAFBBMUMQ-RQJHMYQMSA-N	-1	3	278.330	-0.844	40	30		CBEBHM
C[C@@](O)(C#Cc1ccccc1)CN[C@H](CC(N)=O)C(=O)[O-]	ZINC000003168748	351312856	/nfs/dbraw/zinc/31/28/56/351312856.db2.gz	BGHWBCYCCADLAT-IUODEOHRSA-N	-1	3	290.319	-0.293	40	30		CBEBHM
O=C[C@@H](CO)C[C@@H](C=O)n1cnc2c1nc[n-]c2=O	ZINC000017047156	351346404	/nfs/dbraw/zinc/34/64/04/351346404.db2.gz	GBFULIYMRFPTHW-YUMQZZPRSA-N	-1	3	264.241	-0.943	40	30		CBEBHM
[O-]c1ccc(/C=N\NC(=S)NN2CCOCC2)nc1	ZINC000005203046	170075835	/nfs/dbraw/zinc/07/58/35/170075835.db2.gz	INPDHJHDGYSNOK-QPEQYQDCSA-N	-1	3	281.341	-0.168	40	30		CBEBHM
Cn1c2c(c(=O)n(C)c1=O)/C(=N\c1ccccc1N)C(=O)[N-]2	ZINC000017060340	294175149	/nfs/dbraw/zinc/17/51/49/294175149.db2.gz	NRAJSXBVNWRIGG-UHFFFAOYSA-N	-1	3	299.290	-0.261	40	30		CBEBHM
C[C@](O)(C#Cc1ccccc1)CN[C@@H](CC(N)=O)C(=O)[O-]	ZINC000003168743	351313111	/nfs/dbraw/zinc/31/31/11/351313111.db2.gz	BGHWBCYCCADLAT-WFASDCNBSA-N	-1	3	290.319	-0.293	40	30		CBEBHM
[O-]/N=C\c1ccccc1N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000104151446	351789114	/nfs/dbraw/zinc/78/91/14/351789114.db2.gz	MYHIASDRWCYSOA-ZHQDCBJKSA-N	-1	3	268.269	-0.654	40	30		CBEBHM
COc1[n-]c([C@@H](O)[C@@H]2OC(C)(C)OC[C@@H]2O)nc1C#N	ZINC000017108085	351346415	/nfs/dbraw/zinc/34/64/15/351346415.db2.gz	CKMNGRYCCSKASJ-XHNCKOQMSA-N	-1	3	283.284	-0.164	40	30		CBEBHM
COc1nc([C@@H](O)[C@@H]2OC(C)(C)OC[C@@H]2O)[n-]c1C#N	ZINC000017108085	351346419	/nfs/dbraw/zinc/34/64/19/351346419.db2.gz	CKMNGRYCCSKASJ-XHNCKOQMSA-N	-1	3	283.284	-0.164	40	30		CBEBHM
O=C([O-])CC1C(=O)N2CCNC2=C1C(=O)C(F)(F)F	ZINC000062710966	419457827	/nfs/dbraw/zinc/45/78/27/419457827.db2.gz	YWAQBKZLJWPKFF-SCSAIBSYSA-N	-1	3	278.186	-0.134	40	30		CBEBHM