smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2nc(N3CCOCC3)n(C[C@@H]3CO3)c2c(=O)n(C)c1=O	ZINC000000164072	372760159	/nfs/dbraw/zinc/76/01/59/372760159.db2.gz	ATURGUAKMMAQKR-SECBINFHSA-N	0	0	321.337	-1.331	10	30		DAEERN
CO[C@H]1C[C@H](C(=O)N2CCO[C@H](C#N)C2)N(S(C)(=O)=O)C1	ZINC000408268614	372845963	/nfs/dbraw/zinc/84/59/63/372845963.db2.gz	NYDRRQDQEWAIHM-HBNTYKKESA-N	0	0	317.367	-1.214	10	30		DAEERN
O=CC=Nc1c(=O)[nH]c(=O)[nH]c1NC[C@H](O)[C@H](O)[C@H](O)CO	ZINC000097654292	373627988	/nfs/dbraw/zinc/62/79/88/373627988.db2.gz	PUEQUELBQOQOOV-GJQDMXJLSA-N	0	0	316.270	-3.549	10	30	in-vitro	DAEERN
C=CCO[C@@H]1[C@@H](O)[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO	ZINC000106380965	373630720	/nfs/dbraw/zinc/63/07/20/373630720.db2.gz	XCRVSUORBIBONA-QRKAXHLRSA-N	0	0	323.309	-1.476	10	30		DAEERN
CC[C@@H](C/C(N)=N/O)NS(=O)(=O)CCS(C)(=O)=O	ZINC000063144086	184273554	/nfs/dbraw/zinc/27/35/54/184273554.db2.gz	WDNHRESGCVGAOR-ZETCQYMHSA-N	0	0	301.390	-1.135	10	30		DAEERN
CN1CCO[C@H]2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C[C@@H]21	ZINC000285257067	277129465	/nfs/dbraw/zinc/12/94/65/277129465.db2.gz	ZJNXTNIVVPQUKI-RYUDHWBXSA-N	0	0	319.365	-1.135	10	30		DAEERN
CO[C@H]1C[C@H](C(=O)N2CCO[C@@H](C#N)C2)N(S(C)(=O)=O)C1	ZINC000408268613	332419683	/nfs/dbraw/zinc/41/96/83/332419683.db2.gz	NYDRRQDQEWAIHM-GARJFASQSA-N	0	0	317.367	-1.214	10	30		DAEERN
C[C@@H]1OCC[C@H]1NC(=O)N1CCN(C(=O)Cn2cnnn2)CC1	ZINC000328971338	334771014	/nfs/dbraw/zinc/77/10/14/334771014.db2.gz	VBNDHNYEQPFNNQ-WDEREUQCSA-N	0	0	323.357	-1.091	10	30		DAEERN
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCOC[C@H]1C(N)=O	ZINC000367087531	335662170	/nfs/dbraw/zinc/66/21/70/335662170.db2.gz	QCXJTIGCUMABKH-ZJUUUORDSA-N	0	0	304.372	-1.101	10	30		DAEERN
C#CCNC(=O)CNc1cc(N2CCN(C)C(=O)C2)ncn1	ZINC000302888728	336373392	/nfs/dbraw/zinc/37/33/92/336373392.db2.gz	MUZASWHYXGLIBZ-UHFFFAOYSA-N	0	0	302.338	-1.084	10	30		DAEERN
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN=Nc1nncc2ccccc21	ZINC000022047794	527585092	/nfs/dbraw/zinc/58/50/92/527585092.db2.gz	PPCQJKUJOONNDF-CUUIGCEUSA-N	0	0	322.321	-1.537	10	30	in-vitro	DAEERN
C=C(C)[C@@]1(O)[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O	ZINC000004098147	560195310	/nfs/dbraw/zinc/19/53/10/560195310.db2.gz	DWCJGLPGZULWPZ-RXQVMNLRSA-N	0	0	310.302	-1.503	10	30	in-vitro	DAEERN
N#C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	ZINC000000895585	574411076	/nfs/dbraw/zinc/41/10/76/574411076.db2.gz	NVLTYOJHPBMILU-XNJGVTPASA-N	0	0	311.290	-1.227	10	30	endogenous,in-man	DAEERN
CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)N(C)C[C@@H](C)C#N)C1	ZINC000408026821	662521473	/nfs/dbraw/zinc/52/14/73/662521473.db2.gz	JCUHTGWRPKYRDQ-GUBZILKMSA-N	0	0	304.372	-1.103	10	30		DAEERN
Cn1c2nc(N3CCOCC3)n(C[C@H]3CO3)c2c(=O)n(C)c1=O	ZINC000000164071	372759396	/nfs/dbraw/zinc/75/93/96/372759396.db2.gz	ATURGUAKMMAQKR-VIFPVBQESA-N	0	0	321.337	-1.331	10	30		DAEERN
CN(C)C=[NH+]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[n-]1	ZINC000100256646	372766370	/nfs/dbraw/zinc/76/63/70/372766370.db2.gz	LHTQJADUUNTQJI-AATPPXHGSA-N	0	0	322.325	-1.018	10	30		DAEERN
NC(=[NH2+])N[C@H](C[C@H](S)[C@@](S)(NC(N)=[NH2+])C(=O)[O-])C(=O)[O-]	ZINC000263584307	373157486	/nfs/dbraw/zinc/15/74/86/373157486.db2.gz	PPDNHWZAFOLSCN-CIUKIMSHSA-N	0	0	324.388	-2.614	10	30		DAEERN
COC(=O)[C@](C)(CN(C(C)=O)S(=O)(=O)[O-])[n+]1ccn(C)c1	ZINC000584659652	373314588	/nfs/dbraw/zinc/31/45/88/373314588.db2.gz	OCWVGEZQGLFYNT-NSHDSACASA-O	0	0	320.347	-1.148	10	30		DAEERN
C[C@@H](NS(=O)(=O)N(C)CCC#N)C(=O)N1CCOCC1	ZINC000068838442	373724817	/nfs/dbraw/zinc/72/48/17/373724817.db2.gz	VFBIHKDQGIXNDW-SNVBAGLBSA-N	0	0	304.372	-1.086	10	30		DAEERN
O=C(CN1CCOCC1=O)NC[C@H](O)CN1CCOCC1	ZINC000329828524	336087015	/nfs/dbraw/zinc/08/70/15/336087015.db2.gz	DGFDCZMZQNBODF-NSHDSACASA-N	0	0	301.343	-1.505	10	30		DAEERN
N#C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1	ZINC000000901169	574411097	/nfs/dbraw/zinc/41/10/97/574411097.db2.gz	NVLTYOJHPBMILU-GAURVVSWSA-N	0	0	311.290	-1.227	10	30	endogenous,in-man	DAEERN
C[C@H](CNC(=O)NCCN1C(=O)CNC1=O)N1CCOCC1	ZINC000329383898	545659196	/nfs/dbraw/zinc/65/91/96/545659196.db2.gz	PBBUCDPJMYDCJF-SNVBAGLBSA-N	0	0	313.358	-1.033	10	30		DAEERN
C#CCO[C@H]1[C@@H](CO)O[C@@H](n2cnc3c2ncnc3N)[C@H]1O	ZINC000106385056	372879851	/nfs/dbraw/zinc/87/98/51/372879851.db2.gz	SLZDQTVTJDVDJE-ZRPKBAQZSA-N	0	0	305.294	-1.323	10	30		DAEERN
C#CCO[C@@H]1[C@@H](O)[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO	ZINC000106385069	372878528	/nfs/dbraw/zinc/87/85/28/372878528.db2.gz	XJXNRNJCUMEGAU-QRKAXHLRSA-N	0	0	321.293	-2.029	10	30		DAEERN
N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	ZINC000034041115	372904145	/nfs/dbraw/zinc/90/41/45/372904145.db2.gz	BIRQNXWAXWLATA-IOSLPCCCSA-N	0	0	307.266	-2.210	10	30		DAEERN
NC(=[NH2+])N[C@H](C[C@@H](S)[C@](S)(NC(N)=[NH2+])C(=O)[O-])C(=O)[O-]	ZINC000263584309	373157512	/nfs/dbraw/zinc/15/75/12/373157512.db2.gz	PPDNHWZAFOLSCN-LROLMRGISA-N	0	0	324.388	-2.614	10	30		DAEERN
O=C(CNC(=O)N[C@H]1COC[C@H]1n1ccnn1)N1CCOCC1	ZINC000329196248	373275259	/nfs/dbraw/zinc/27/52/59/373275259.db2.gz	SWSWYJCQKAKQSA-WDEREUQCSA-N	0	0	324.341	-1.420	10	30		DAEERN
C=CCOC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000223508490	373280950	/nfs/dbraw/zinc/28/09/50/373280950.db2.gz	JHLJTLRXJITMES-DDHJBXDOSA-N	0	0	312.322	-1.291	10	30		DAEERN
C=CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000034533237	373282733	/nfs/dbraw/zinc/28/27/33/373282733.db2.gz	XCAPQNAAANDMJX-WOUKDFQISA-N	0	0	323.309	-1.476	10	30		DAEERN
C#CCO[C@H]1[C@@H](CO)O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@H]1O	ZINC000106385074	373440582	/nfs/dbraw/zinc/44/05/82/373440582.db2.gz	XJXNRNJCUMEGAU-NNXMZFEESA-N	0	0	321.293	-2.029	10	30		DAEERN
CC[C@@](C)(NS(=O)(=O)CCS(C)(=O)=O)/C(N)=N/O	ZINC000063144031	184273806	/nfs/dbraw/zinc/27/38/06/184273806.db2.gz	WDHSZALYPKBZSL-MRVPVSSYSA-N	0	0	301.390	-1.135	10	30		DAEERN
CC[C@](C)(NS(=O)(=O)CCS(C)(=O)=O)/C(N)=N/O	ZINC000063144029	184273839	/nfs/dbraw/zinc/27/38/39/184273839.db2.gz	WDHSZALYPKBZSL-QMMMGPOBSA-N	0	0	301.390	-1.135	10	30		DAEERN
CCC[C@H](NS(=O)(=O)CCS(C)(=O)=O)/C(N)=N/O	ZINC000063144010	184273867	/nfs/dbraw/zinc/27/38/67/184273867.db2.gz	YFMSWCLYPYEHCU-ZETCQYMHSA-N	0	0	301.390	-1.135	10	30		DAEERN
N#[N+][N-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(N)n1	ZINC000022049350	257129435	/nfs/dbraw/zinc/12/94/35/257129435.db2.gz	BSZZPOARGMTJKQ-GFRUICAKSA-N	0	0	308.258	-1.038	10	30		DAEERN
C[C@@H]1OCC[C@@H]1NC(=O)N1CCN(C(=O)Cn2cnnn2)CC1	ZINC000328971337	334770791	/nfs/dbraw/zinc/77/07/91/334770791.db2.gz	VBNDHNYEQPFNNQ-QWRGUYRKSA-N	0	0	323.357	-1.091	10	30		DAEERN
CN1CCN(CC(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1=O	ZINC000329051548	335935844	/nfs/dbraw/zinc/93/58/44/335935844.db2.gz	RJUDJFRBNJGTOV-WDEREUQCSA-N	0	0	308.342	-1.052	10	30		DAEERN
O=C[C@@H](OS(=O)(=O)c1ccccc1)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000584656781	337378066	/nfs/dbraw/zinc/37/80/66/337378066.db2.gz	UJNRNOOBUOJUPB-QCNOEVLYSA-N	0	0	320.319	-1.966	10	30		DAEERN
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CN=Nc1nncc2ccccc21	ZINC000035636252	527585666	/nfs/dbraw/zinc/58/56/66/527585666.db2.gz	PPCQJKUJOONNDF-ZHBJPNHKSA-N	0	0	322.321	-1.537	10	30	in-vitro	DAEERN
CN1C[C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCN2C1=O	ZINC000369680901	545825073	/nfs/dbraw/zinc/82/50/73/545825073.db2.gz	FXNFBCCLVJZJLP-SECBINFHSA-N	0	0	318.337	-1.488	10	30		DAEERN
C=C(C)[C@]1(O)[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O	ZINC000004098146	560195268	/nfs/dbraw/zinc/19/52/68/560195268.db2.gz	DWCJGLPGZULWPZ-XNLRVGGKSA-N	0	0	310.302	-1.503	10	30	biogenic,in-vitro	DAEERN
NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000005828410	560203322	/nfs/dbraw/zinc/20/33/22/560203322.db2.gz	FBCIXVYKFFJYFT-WDSKDSINSA-N	0	0	306.344	-2.805	10	30	in-vitro	DAEERN
N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1	ZINC000006092473	560205196	/nfs/dbraw/zinc/20/51/96/560205196.db2.gz	KCVXNPDAHDGXFD-GMDXDWKASA-N	0	0	311.290	-1.227	10	30	biogenic,in-vitro	DAEERN
CS(=O)(=O)N1CCN(C(=O)ON2C(=O)CCC2=O)CC1	ZINC000145551901	372842377	/nfs/dbraw/zinc/84/23/77/372842377.db2.gz	XFVLJXSEXKPHPL-UHFFFAOYSA-N	0	0	305.312	-1.236	10	30		DAEERN
C=CCO[C@H]1[C@@H](CO)O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@H]1O	ZINC000106380969	373630777	/nfs/dbraw/zinc/63/07/77/373630777.db2.gz	XCRVSUORBIBONA-NNXMZFEESA-N	0	0	323.309	-1.476	10	30		DAEERN
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CN=Nc1nncc2ccccc21	ZINC000106351851	373630996	/nfs/dbraw/zinc/63/09/96/373630996.db2.gz	PPCQJKUJOONNDF-ZGZBVNKQSA-N	0	0	322.321	-1.537	10	30		DAEERN
CC[C@H](C/C(N)=N/O)NS(=O)(=O)CCS(C)(=O)=O	ZINC000063144088	184273841	/nfs/dbraw/zinc/27/38/41/184273841.db2.gz	WDNHRESGCVGAOR-SSDOTTSWSA-N	0	0	301.390	-1.135	10	30		DAEERN
N#[N+][N-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(N)n1	ZINC000022049355	257129797	/nfs/dbraw/zinc/12/97/97/257129797.db2.gz	BSZZPOARGMTJKQ-FTWQFJAYSA-N	0	0	308.258	-1.038	10	30		DAEERN
CN1C[C@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCN2C1=O	ZINC000369680902	263312175	/nfs/dbraw/zinc/31/21/75/263312175.db2.gz	FXNFBCCLVJZJLP-VIFPVBQESA-N	0	0	318.337	-1.488	10	30		DAEERN
CS(=O)(=O)O[C@@H]1CO[C@H]2[C@H]1OC[C@@H]2OS(C)(=O)=O	ZINC000105037723	295542286	/nfs/dbraw/zinc/54/22/86/295542286.db2.gz	CFHDLWAMOHQNTF-SOSBWXJGSA-N	0	0	302.326	-1.526	10	30		DAEERN
C[C@H]1OCC[C@H]1NC(=O)N1CCN(C(=O)Cn2cnnn2)CC1	ZINC000330270943	336131998	/nfs/dbraw/zinc/13/19/98/336131998.db2.gz	VBNDHNYEQPFNNQ-GHMZBOCLSA-N	0	0	323.357	-1.091	10	30		DAEERN
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN=Nc1nncc2ccccc21	ZINC000035636256	527585955	/nfs/dbraw/zinc/58/59/55/527585955.db2.gz	PPCQJKUJOONNDF-DQRWGTAUSA-N	0	0	322.321	-1.537	10	30	in-vitro	DAEERN
N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1	ZINC000004097540	560194763	/nfs/dbraw/zinc/19/47/63/560194763.db2.gz	KCVXNPDAHDGXFD-YOVYLDAJSA-N	0	0	311.290	-1.227	10	30	in-vitro	DAEERN
C=CCS(=O)(=O)NCc1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000222467750	663160835	/nfs/dbraw/zinc/16/08/35/663160835.db2.gz	KLKLWAQTMSZJBL-UHFFFAOYSA-N	0	0	313.339	-1.434	10	30		DAEERN
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCOC[C@@H]1C(N)=O	ZINC000367087525	373173540	/nfs/dbraw/zinc/17/35/40/373173540.db2.gz	QCXJTIGCUMABKH-NXEZZACHSA-N	0	0	304.372	-1.101	10	30		DAEERN
C[C@H](NS(=O)(=O)N(C)CCC#N)C(=O)N1CCOCC1	ZINC000068838441	373724801	/nfs/dbraw/zinc/72/48/01/373724801.db2.gz	VFBIHKDQGIXNDW-JTQLQIEISA-N	0	0	304.372	-1.086	10	30		DAEERN
NC(=N[N+](=O)[O-])NCCN1CCN(NC=N[N+](=O)[O-])CC1	ZINC000020160714	182194074	/nfs/dbraw/zinc/19/40/74/182194074.db2.gz	AKJWZLZULQINCM-UHFFFAOYSA-N	0	0	303.283	-2.575	10	30		DAEERN
C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000043771659	183384978	/nfs/dbraw/zinc/38/49/78/183384978.db2.gz	RBFXRZUPCNYELX-XLPZGREQSA-N	0	0	323.309	-1.093	10	30		DAEERN
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CN=Nc1nncc2ccccc21	ZINC000504454928	257146355	/nfs/dbraw/zinc/14/63/55/257146355.db2.gz	PPCQJKUJOONNDF-HTMVGSKMSA-N	0	0	322.321	-1.537	10	30		DAEERN
CN1CCO[C@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)C[C@@H]21	ZINC000301671707	409376909	/nfs/dbraw/zinc/37/69/09/409376909.db2.gz	QSLOLVNJXUBIQQ-QWRGUYRKSA-N	0	0	305.338	-1.525	10	30		DAEERN
CN1CCO[C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)C[C@H]21	ZINC000153109762	409625488	/nfs/dbraw/zinc/62/54/88/409625488.db2.gz	QSLOLVNJXUBIQQ-GHMZBOCLSA-N	0	0	305.338	-1.525	10	30		DAEERN
C#CCNC(=O)CNc1cc(NCC(=O)NCC#C)ncn1	ZINC000302708464	336365920	/nfs/dbraw/zinc/36/59/20/336365920.db2.gz	CZIMVKIDMNJBMC-UHFFFAOYSA-N	0	0	300.322	-1.201	10	30		DAEERN
C#CCO[C@@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO	ZINC000106385051	372877768	/nfs/dbraw/zinc/87/77/68/372877768.db2.gz	SLZDQTVTJDVDJE-SQFXPHBZSA-N	0	0	305.294	-1.323	10	30		DAEERN
CCc1nc2c([nH]c(=O)n(C)c2=O)n1CCOS(C)(=O)=O	ZINC000048546552	373016931	/nfs/dbraw/zinc/01/69/31/373016931.db2.gz	PDDUEKCTXMPKQE-UHFFFAOYSA-N	0	0	316.339	-1.038	10	30		DAEERN
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCOC[C@H]1C(N)=O	ZINC000367087529	373173040	/nfs/dbraw/zinc/17/30/40/373173040.db2.gz	QCXJTIGCUMABKH-UWVGGRQHSA-N	0	0	304.372	-1.101	10	30		DAEERN
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCOC[C@@H]1C(N)=O	ZINC000367087530	373173707	/nfs/dbraw/zinc/17/37/07/373173707.db2.gz	QCXJTIGCUMABKH-VHSXEESVSA-N	0	0	304.372	-1.101	10	30		DAEERN
CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000584653886	373314450	/nfs/dbraw/zinc/31/44/50/373314450.db2.gz	LWJAFSORWVWWSU-IDTAVKCVSA-N	0	0	304.306	-1.004	10	30		DAEERN
[NH3+][C@@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000102278031	373615581	/nfs/dbraw/zinc/61/55/81/373615581.db2.gz	JEYXXVGCDYHLSB-OXGAQCCNSA-N	0	0	309.271	-3.636	10	30		DAEERN
C=CCO[C@H]1[C@@H](O)[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO	ZINC000044166978	183397496	/nfs/dbraw/zinc/39/74/96/183397496.db2.gz	XCRVSUORBIBONA-WOUKDFQISA-N	0	0	323.309	-1.476	10	30		DAEERN
CCC[C@@H](NS(=O)(=O)CCS(C)(=O)=O)/C(N)=N/O	ZINC000063144012	184273757	/nfs/dbraw/zinc/27/37/57/184273757.db2.gz	YFMSWCLYPYEHCU-SSDOTTSWSA-N	0	0	301.390	-1.135	10	30		DAEERN
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CN=Nc1nncc2ccccc21	ZINC000504454929	257146325	/nfs/dbraw/zinc/14/63/25/257146325.db2.gz	PPCQJKUJOONNDF-POLIBNPYSA-N	0	0	322.321	-1.537	10	30		DAEERN
CCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000100069794	332207163	/nfs/dbraw/zinc/20/71/63/332207163.db2.gz	KTMBZDQOFPBYBL-FVCCEPFGSA-N	0	0	307.387	-1.101	10	30		DAEERN
CC(C)[C@H](C#N)N1CCN(C(=O)CN2C[C@@H](O)[C@H](O)C2)CC1	ZINC000408440741	332547258	/nfs/dbraw/zinc/54/72/58/332547258.db2.gz	FVAOJZXIWDEVSY-BFHYXJOUSA-N	0	0	310.398	-1.284	10	30		DAEERN
CO[C@H]1C[C@H](C(=O)N2CCOC[C@H]2C#N)N(S(C)(=O)=O)C1	ZINC000365929519	333465872	/nfs/dbraw/zinc/46/58/72/333465872.db2.gz	QUSKZZJKKRZXGR-OUAUKWLOSA-N	0	0	317.367	-1.214	10	30		DAEERN
C[C@H]1OCC[C@H]1NC(=O)N1CCN(CCS(N)(=O)=O)CC1	ZINC000330350868	336175783	/nfs/dbraw/zinc/17/57/83/336175783.db2.gz	LOSOHCDUZLAWME-GHMZBOCLSA-N	0	0	320.415	-1.016	10	30		DAEERN
CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)N(C)C[C@H](C)C#N)C1	ZINC000408026822	662521367	/nfs/dbraw/zinc/52/13/67/662521367.db2.gz	JCUHTGWRPKYRDQ-UTLUCORTSA-N	0	0	304.372	-1.103	10	30		DAEERN
COC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(C)=O)[C@H](O)[C@H](O)CO	ZINC000095756222	193448045	/nfs/dbraw/zinc/44/80/45/193448045.db2.gz	FACAFEMSHRDPOQ-RMJBVJBCSA-N	0	0	307.299	-2.649	10	30		DAEERN
NC(=[NH2+])N[C@H](C[C@@H](S)[C@@](S)(NC(N)=[NH2+])C(=O)[O-])C(=O)[O-]	ZINC000263584308	373157900	/nfs/dbraw/zinc/15/79/00/373157900.db2.gz	PPDNHWZAFOLSCN-HJUPPGIQSA-N	0	0	324.388	-2.614	10	30		DAEERN
NC(=[NH2+])N[C@H](C[C@H](S)[C@](S)(NC(N)=[NH2+])C(=O)[O-])C(=O)[O-]	ZINC000263584310	373158873	/nfs/dbraw/zinc/15/88/73/373158873.db2.gz	PPDNHWZAFOLSCN-YJAKVNFISA-N	0	0	324.388	-2.614	10	30		DAEERN
Cn1c(=O)c(C#N)c(N2C[C@H]3OCCN(C)[C@H]3C2)n(C)c1=O	ZINC000153109870	373440977	/nfs/dbraw/zinc/44/09/77/373440977.db2.gz	QSLOLVNJXUBIQQ-WDEREUQCSA-N	0	0	305.338	-1.525	10	30		DAEERN
NC(N)=NC(=O)c1nc(I)c(N)nc1N	ZINC000060057279	184144001	/nfs/dbraw/zinc/14/40/01/184144001.db2.gz	FKXYVYMLZGVJIM-UHFFFAOYSA-N	0	0	321.082	-1.341	10	30		DAEERN
CN1CCO[C@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)C[C@H]21	ZINC000301671706	263252670	/nfs/dbraw/zinc/25/26/70/263252670.db2.gz	QSLOLVNJXUBIQQ-MNOVXSKESA-N	0	0	305.338	-1.525	10	30		DAEERN
CN1CCO[C@@H]2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C[C@H]21	ZINC000285257068	277120920	/nfs/dbraw/zinc/12/09/20/277120920.db2.gz	ZJNXTNIVVPQUKI-VXGBXAGGSA-N	0	0	319.365	-1.135	10	30		DAEERN
CO[C@H]1C[C@H](C(=O)N2CCOC[C@@H]2C#N)N(S(C)(=O)=O)C1	ZINC000365929518	373113068	/nfs/dbraw/zinc/11/30/68/373113068.db2.gz	QUSKZZJKKRZXGR-GARJFASQSA-N	0	0	317.367	-1.214	10	30		DAEERN
CC(=O)C(C(C)=O)N(NC(N)=N[N+](=O)[O-])C(N)=N[N+](=O)[O-]	ZINC000019169381	277929614	/nfs/dbraw/zinc/92/96/14/277929614.db2.gz	HAJLDQWNTIIAFP-UHFFFAOYSA-N	0	0	304.223	-2.648	10	30		DAEERN
C[C@@H](CNC(=O)NCCN1C(=O)CNC1=O)N1CCOCC1	ZINC000329383895	335970332	/nfs/dbraw/zinc/97/03/32/335970332.db2.gz	PBBUCDPJMYDCJF-JTQLQIEISA-N	0	0	313.358	-1.033	10	30		DAEERN
O=C(CN1CCOCC1=O)NC[C@@H](O)CN1CCOCC1	ZINC000329828517	336087039	/nfs/dbraw/zinc/08/70/39/336087039.db2.gz	DGFDCZMZQNBODF-LLVKDONJSA-N	0	0	301.343	-1.505	10	30		DAEERN
CO[C@H]([C@H](C=O)OC(C)=O)[C@H](OC(C)=O)[C@@H](O)COC(C)=O	ZINC000584604973	337371455	/nfs/dbraw/zinc/37/14/55/337371455.db2.gz	DVFZRFDKBVFANE-WUHRBBMRSA-N	0	0	320.294	-1.012	10	30		DAEERN
CNOC(=O)OCC(COC(=O)ONC)([N+](=O)[O-])[N+](=O)[O-]	ZINC000584651915	337381064	/nfs/dbraw/zinc/38/10/64/337381064.db2.gz	IVVSGBFUHWSBMR-UHFFFAOYSA-N	0	0	312.191	-1.189	10	30		DAEERN
CC1C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C(=O)C1=O	ZINC000004097018	574412221	/nfs/dbraw/zinc/41/22/21/574412221.db2.gz	UKOTXHQERFPCBU-YQPARWETSA-N	0	0	312.318	-1.867	10	30	endogenous,in-man	DAEERN