smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@](O)(c1c(C)[n-][nH]c1=O)C(F)(F)F	ZINC000105254003	186048326	/nfs/dbraw/zinc/04/83/26/186048326.db2.gz	OOAQRAILSQUTQG-FBCQKBJTSA-N	-1	1	254.164	-0.425	50	0		CBAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]CCC(C)C	ZINC000000223830	351299530	/nfs/dbraw/zinc/29/95/30/351299530.db2.gz	GZCSIBKORUDZJD-UHFFFAOYSA-N	-1	1	275.330	-0.304	50	0		CBAAMM
CCOC(=O)[C@@H](CO)NC(=O)c1cncc([O-])c1	ZINC000003659184	351314052	/nfs/dbraw/zinc/31/40/52/351314052.db2.gz	PJTQHLMDSQWBEE-SECBINFHSA-N	-1	1	254.242	-0.559	50	0		CBAAMM
CNC(=O)c1n[nH]nc1[N-]S(=O)(=O)c1ccccc1	ZINC000004499991	351318984	/nfs/dbraw/zinc/31/89/84/351318984.db2.gz	IVWMQILSRCSYOE-UHFFFAOYSA-N	-1	1	281.297	-0.035	50	0		CBAAMM
C[N-]S(=O)(=O)c1ccc(C(=O)NCCNC(C)=O)o1	ZINC000089962700	351735031	/nfs/dbraw/zinc/73/50/31/351735031.db2.gz	KJXKJMWYRYKIFP-UHFFFAOYSA-N	-1	1	289.313	-0.946	50	0		CBAAMM
CN(Cc1c[nH]nc1C(=O)[O-])C[C@H]1COCCO1	ZINC000097675377	351778704	/nfs/dbraw/zinc/77/87/04/351778704.db2.gz	LXCOHOFMDLPGFZ-VIFPVBQESA-N	-1	1	255.274	-0.045	50	0		CBAAMM
C[NH+](C)C[C@H](O)c1cc2n(n1)CCC[N@@H+](CC(=O)[O-])C2	ZINC000223629762	352242887	/nfs/dbraw/zinc/24/28/87/352242887.db2.gz	NFNDCXRDGOOQKM-LBPRGKRZSA-N	-1	1	282.344	-0.232	50	0		CBAAMM
COC(=O)Cc1cc(=O)[n-]c(S[C@H](C)C(N)=O)n1	ZINC000007047933	261075869	/nfs/dbraw/zinc/07/58/69/261075869.db2.gz	USWNWSXVXYSYJG-RXMQYKEDSA-N	-1	1	271.298	-0.136	50	0		CBAAMM
O=C(N[C@H]1COC[C@@H]1N1CCOCC1)c1ncccc1[O-]	ZINC000223902512	372876243	/nfs/dbraw/zinc/87/62/43/372876243.db2.gz	CLBIQCXXLKTNMQ-QWRGUYRKSA-N	-1	1	293.323	-0.383	50	0		CBAAMM
CCC1(C[N-]S(=O)(=O)c2cn(C)c(=O)[nH]c2=O)CC1	ZINC000585115723	374377486	/nfs/dbraw/zinc/37/74/86/374377486.db2.gz	PYXWZOLNLGUOPX-UHFFFAOYSA-N	-1	1	287.341	-0.046	50	0		CBAAMM
C[C@@H](O)CNC(=O)c1c([O-])nc2sccn2c1=O	ZINC000009287797	170370463	/nfs/dbraw/zinc/37/04/63/170370463.db2.gz	JZBYINJQRUZJLC-RXMQYKEDSA-N	-1	1	269.282	-0.428	50	0		CBAAMM
C[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)N1CCOCC1	ZINC000020297533	171137514	/nfs/dbraw/zinc/13/75/14/171137514.db2.gz	JJTXDQGQOVIFQY-SSDOTTSWSA-N	-1	1	284.341	-0.309	50	0		CBAAMM
CC(C)N1C[C@H](CNC(=O)Nc2nn[n-]n2)CC1=O	ZINC000023380311	171420661	/nfs/dbraw/zinc/42/06/61/171420661.db2.gz	JIXMFCVBIATXRC-ZETCQYMHSA-N	-1	1	267.293	-0.422	50	0		CBAAMM
O=C(C[C@@H]1COCCN1)NCCCc1nonc1C(=O)[O-]	ZINC000072145456	176325222	/nfs/dbraw/zinc/32/52/22/176325222.db2.gz	NNHPFJZCCFMFPG-MRVPVSSYSA-N	-1	1	298.299	-0.805	50	0		CBAAMM
CCCCNC(=O)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000101817866	419478875	/nfs/dbraw/zinc/47/88/75/419478875.db2.gz	OFGFRWHBVIZDOH-UHFFFAOYSA-N	-1	1	255.274	-0.431	50	0		CBAAMM
Cc1c(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])cnn1C	ZINC000555624527	334485494	/nfs/dbraw/zinc/48/54/94/334485494.db2.gz	RJMLKJVFZSTFNM-UHFFFAOYSA-N	-1	1	299.312	-0.039	50	0		CBAAMM
C[C@H](C(=O)NCCCc1n[n-]c(=N)s1)N(C)C	ZINC000426399040	656168084	/nfs/dbraw/zinc/16/80/84/656168084.db2.gz	NFEBRVHSXBABKF-SSDOTTSWSA-N	-1	1	257.363	-0.050	50	0		CBAAMM
Cn1nccc1C(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC000584908716	790634978	/nfs/dbraw/zinc/63/49/78/790634978.db2.gz	FGEHJAGZERVOFR-QMMMGPOBSA-N	-1	1	279.329	-0.137	50	0		CBAAMM
COC(=O)[C@](O)(c1c(C)[n-][nH]c1=O)C(F)(F)F	ZINC000105253999	186048783	/nfs/dbraw/zinc/04/87/83/186048783.db2.gz	OOAQRAILSQUTQG-MHTLYPKNSA-N	-1	1	254.164	-0.425	50	0		CBAAMM
CCN(CC)c1nc(NCC(=O)[O-])nc(NCC(=O)[O-])[nH+]1	ZINC000000108824	351298453	/nfs/dbraw/zinc/29/84/53/351298453.db2.gz	IAQJLBBRUCDQMZ-UHFFFAOYSA-N	-1	1	298.303	-0.289	50	0		CBAAMM
C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000002391070	351309272	/nfs/dbraw/zinc/30/92/72/351309272.db2.gz	IQHUITKNHOKGFC-MIMYLULJSA-N	-1	1	266.297	-0.493	50	0	endogenous,in-man	CBAAMM
CCOCCC[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	ZINC000002926006	351311855	/nfs/dbraw/zinc/31/18/55/351311855.db2.gz	AWDJQFPUQLOWHF-UHFFFAOYSA-N	-1	1	291.329	-0.923	50	0		CBAAMM
Cc1[nH]c(=O)[n-]c(=O)c1I	ZINC000004975802	351321956	/nfs/dbraw/zinc/32/19/56/351321956.db2.gz	SYWCZCQBZPXNIV-UHFFFAOYSA-N	-1	1	252.011	-0.024	50	0		CBAAMM
Cn1c(=O)cc([O-])nc1SCC(=O)N1CCOCC1	ZINC000013957278	351339217	/nfs/dbraw/zinc/33/92/17/351339217.db2.gz	DJNGGVASXUQHOI-UHFFFAOYSA-N	-1	1	285.325	-0.563	50	0		CBAAMM
CC[C@@H](C)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000014188673	351339259	/nfs/dbraw/zinc/33/92/59/351339259.db2.gz	GVDRPWZTWFJAJB-SSDOTTSWSA-N	-1	1	275.330	-0.839	50	0		CBAAMM
O=C(Cc1c([O-])[nH]c2ccccc2c1=O)NCCO	ZINC000017028272	351346688	/nfs/dbraw/zinc/34/66/88/351346688.db2.gz	GUYPZTIVSAVCAI-UHFFFAOYSA-N	-1	1	262.265	-0.115	50	0		CBAAMM
Cn1cc(/C=C2/SC(=O)[N-]C2=O)c(=O)n(C)c1=O	ZINC000096991416	351775862	/nfs/dbraw/zinc/77/58/62/351775862.db2.gz	FRBUARFFXRPJID-ZZXKWVIFSA-N	-1	1	267.266	-0.592	50	0		CBAAMM
O=C(NCc1nn[n-]n1)c1cnc(N2CCCC2)nc1	ZINC000097776112	351779790	/nfs/dbraw/zinc/77/97/90/351779790.db2.gz	LVVGDXVCCNPWPI-UHFFFAOYSA-N	-1	1	274.288	-0.480	50	0		CBAAMM
Cc1nonc1NC(=O)CSc1nc(N)cc(=O)[n-]1	ZINC000095471374	351772118	/nfs/dbraw/zinc/77/21/18/351772118.db2.gz	ZSVSDQMNMINPOA-UHFFFAOYSA-N	-1	1	282.285	-0.226	50	0		CBAAMM
CC[C@@H](NC(=O)Cc1cc(=O)[n-][nH]c1=O)[C@H]1C[C@H](O)C1	ZINC000240662385	352315596	/nfs/dbraw/zinc/31/55/96/352315596.db2.gz	PKOBBTKAPBOJLM-SZEHBUNVSA-N	-1	1	281.312	-0.729	50	0		CBAAMM
COCCn1cncc1CNC(=O)Cc1c(C)[n-][nH]c1=O	ZINC000299761224	352730036	/nfs/dbraw/zinc/73/00/36/352730036.db2.gz	XKDDCCVTTAGWFF-UHFFFAOYSA-N	-1	1	293.327	-0.287	50	0		CBAAMM
O=C([O-])C[C@H]1CN(C(=O)C2(CO)CC2)C[C@H]1c1c[nH]nn1	ZINC000299786910	304084103	/nfs/dbraw/zinc/08/41/03/304084103.db2.gz	UOYMZKWIJAMEQM-DTWKUNHWSA-N	-1	1	294.311	-0.406	50	0		CBAAMM
O=C([O-])C[C@H]1CN(C(=O)C2(CO)CC2)C[C@H]1c1cnn[nH]1	ZINC000299786910	304084104	/nfs/dbraw/zinc/08/41/04/304084104.db2.gz	UOYMZKWIJAMEQM-DTWKUNHWSA-N	-1	1	294.311	-0.406	50	0		CBAAMM
O=C([O-])[C@@H]1CN(c2ncccn2)CCN1Cc1cnc[nH]1	ZINC000071750280	304133391	/nfs/dbraw/zinc/13/33/91/304133391.db2.gz	WCRKMQPNPXDTJB-NSHDSACASA-N	-1	1	288.311	-0.025	50	0		CBAAMM
CN1CCN(C(=O)[C@H]2CC[C@@H](O)CC2)C[C@@H]1C(=O)[O-]	ZINC000244678714	372882360	/nfs/dbraw/zinc/88/23/60/372882360.db2.gz	IISRNKYCWVMSQN-OUAUKWLOSA-N	-1	1	270.329	-0.235	50	0		CBAAMM
CCN(Cc1cc(=O)n2[n-]c(C)cc2n1)[C@H]1COC[C@@H]1O	ZINC000334159701	206120948	/nfs/dbraw/zinc/12/09/48/206120948.db2.gz	RRXMGGVDMAEVIS-RYUDHWBXSA-N	-1	1	292.339	-0.087	50	0		CBAAMM
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)NC(C)(CO)CO	ZINC000009707388	170384997	/nfs/dbraw/zinc/38/49/97/170384997.db2.gz	BGKHHYHCKKFBCR-UHFFFAOYSA-N	-1	1	273.314	-0.786	50	0		CBAAMM
O=C(C[C@H]1COCCN1)NCCCc1nonc1C(=O)[O-]	ZINC000072145455	176325033	/nfs/dbraw/zinc/32/50/33/176325033.db2.gz	NNHPFJZCCFMFPG-QMMMGPOBSA-N	-1	1	298.299	-0.805	50	0		CBAAMM
Cc1cc(C)c(C(=O)N2CCN(C)[C@H](C(=O)[O-])C2)c(=O)[nH]1	ZINC000067673821	301164998	/nfs/dbraw/zinc/16/49/98/301164998.db2.gz	LBLGGSZGBBIYQJ-JTQLQIEISA-N	-1	1	293.323	-0.167	50	0		CBAAMM
NC(=O)c1c([O-])[nH]c(=O)n(Cc2ccccc2)c1=O	ZINC000013957353	303338811	/nfs/dbraw/zinc/33/88/11/303338811.db2.gz	WODMYRXQOKLOCG-UHFFFAOYSA-N	-1	1	261.237	-0.611	50	0		CBAAMM
NC(=O)Cc1nc(-c2ccc([O-])c(F)c2)n(CCO)n1	ZINC000828778342	790896406	/nfs/dbraw/zinc/89/64/06/790896406.db2.gz	ITXOZXOLIGYVDU-UHFFFAOYSA-N	-1	1	280.259	-0.190	50	0		CBAAMM
CCCC[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000012972710	351334879	/nfs/dbraw/zinc/33/48/79/351334879.db2.gz	PIYJTQDBKGUHAF-UHFFFAOYSA-N	-1	1	275.330	-0.838	50	0		CBAAMM
CCOC(=O)[C@H](CO)NC(=O)c1cncc([O-])c1	ZINC000003659185	351314138	/nfs/dbraw/zinc/31/41/38/351314138.db2.gz	PJTQHLMDSQWBEE-VIFPVBQESA-N	-1	1	254.242	-0.559	50	0		CBAAMM
CCOC(=O)c1cnc(N2CCC(C(N)=O)CC2)[n-]c1=O	ZINC000013655114	351337737	/nfs/dbraw/zinc/33/77/37/351337737.db2.gz	FUAIKKAZXNZERN-UHFFFAOYSA-N	-1	1	294.311	-0.352	50	0		CBAAMM
CN1CCN2CCN(C(=O)CCc3cc(=O)[n-]o3)C[C@@H]2C1	ZINC000065375445	351588906	/nfs/dbraw/zinc/58/89/06/351588906.db2.gz	OVZRTBCVYINAAC-NSHDSACASA-N	-1	1	294.355	-0.229	50	0		CBAAMM
O=c1[nH]nc(Cc2nn[n-]n2)n1Cc1ccccc1F	ZINC000065494526	351591164	/nfs/dbraw/zinc/59/11/64/351591164.db2.gz	QMOSYRXGTDQOPV-UHFFFAOYSA-N	-1	1	275.247	-0.137	50	0		CBAAMM
CN1CCN(C(=O)CCCc2cn[nH]c2)C[C@H]1C(=O)[O-]	ZINC000067678226	351609063	/nfs/dbraw/zinc/60/90/63/351609063.db2.gz	IFVZYJSFGFZQDJ-NSHDSACASA-N	-1	1	280.328	-0.040	50	0		CBAAMM
CNc1cc(C)nc(N2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)n1	ZINC000072463355	351648375	/nfs/dbraw/zinc/64/83/75/351648375.db2.gz	SPBDTWBNQRTZCY-ISVAXAHUSA-N	-1	1	291.311	-0.536	50	0		CBAAMM
C[C@@H](NC(=O)c1n[nH]c2c1CCC2)c1nc(=O)[n-][nH]1	ZINC000215849296	352230194	/nfs/dbraw/zinc/23/01/94/352230194.db2.gz	MYNOQFQYDBEIDA-RXMQYKEDSA-N	-1	1	262.273	-0.199	50	0		CBAAMM
O=C(NCc1c[nH]c(=O)[nH]c1=O)c1ncccc1[O-]	ZINC000215164290	352230703	/nfs/dbraw/zinc/23/07/03/352230703.db2.gz	PRKWCYIWRGEAHK-UHFFFAOYSA-N	-1	1	262.225	-0.906	50	0		CBAAMM
O=C(NCCCc1nn[n-]n1)c1n[nH]c2c1CCC2	ZINC000426361253	354242253	/nfs/dbraw/zinc/24/22/53/354242253.db2.gz	UXIRNVPOFKALER-UHFFFAOYSA-N	-1	1	261.289	-0.226	50	0		CBAAMM
COC(=O)Cc1cc(=O)[n-]c(S[C@@H]2CCOC2=O)n1	ZINC000005117975	170067589	/nfs/dbraw/zinc/06/75/89/170067589.db2.gz	NFOGQJLGCXIWLT-SSDOTTSWSA-N	-1	1	284.293	-0.107	50	0		CBAAMM
Cc1nn(CC(=O)[O-])c(C)c1NC(=O)C[C@H]1COCCN1	ZINC000072161222	176329810	/nfs/dbraw/zinc/32/98/10/176329810.db2.gz	UFTDHSFIPORGBL-JTQLQIEISA-N	-1	1	296.327	-0.098	50	0		CBAAMM
O=S(=O)(CCO)c1nc(Br)n[n-]1	ZINC000072324053	176369891	/nfs/dbraw/zinc/36/98/91/176369891.db2.gz	CCBFHRPCFILNJZ-UHFFFAOYSA-N	-1	1	256.081	-0.667	50	0		CBAAMM
O=S(=O)(CCO)c1n[n-]c(Br)n1	ZINC000072324053	176369892	/nfs/dbraw/zinc/36/98/92/176369892.db2.gz	CCBFHRPCFILNJZ-UHFFFAOYSA-N	-1	1	256.081	-0.667	50	0		CBAAMM
CC[C@@]1(O)CCN(C(=O)Cc2c(C)[n-][nH]c2=O)C[C@H]1O	ZINC000077354076	177256121	/nfs/dbraw/zinc/25/61/21/177256121.db2.gz	RFASNBGGLRTXRU-ZWNOBZJWSA-N	-1	1	283.328	-0.299	50	0		CBAAMM
O=C(C[C@@H](c1ccsc1)n1cnnn1)Nc1nnn[n-]1	ZINC000524734913	420395836	/nfs/dbraw/zinc/39/58/36/420395836.db2.gz	INOZWWTUQQMLPU-ZETCQYMHSA-N	-1	1	291.300	-0.134	50	0		CBAAMM
O=C(C[C@@H](c1ccsc1)n1cnnn1)Nc1nn[n-]n1	ZINC000524734913	420395842	/nfs/dbraw/zinc/39/58/42/420395842.db2.gz	INOZWWTUQQMLPU-ZETCQYMHSA-N	-1	1	291.300	-0.134	50	0		CBAAMM
CC(C)C[C@@H]1NC(=O)[C@@]([O-])(C(F)(F)F)NC1=O	ZINC000002192251	279062686	/nfs/dbraw/zinc/06/26/86/279062686.db2.gz	BSGGWUAEUBZOCQ-YLWLKBPMSA-N	-1	1	254.208	-0.102	50	0		CBAAMM
O=c1nc2n(c3c(=O)[nH]c(=O)[n-]c13)Cc1ccccc1-2	ZINC000005600098	280396687	/nfs/dbraw/zinc/39/66/87/280396687.db2.gz	KVFNMKWDNVXCAY-UHFFFAOYSA-N	-1	1	268.232	-0.198	50	0		CBAAMM
COCCc1noc(CNC(=O)Cc2c(C)[n-][nH]c2=O)n1	ZINC000534588821	328316768	/nfs/dbraw/zinc/31/67/68/328316768.db2.gz	IQGABYOEMLRPPE-UHFFFAOYSA-N	-1	1	295.299	-0.145	50	0		CBAAMM
C[C@H](Nc1nccc(-c2ncnn2C)n1)c1nn[n-]n1	ZINC000138276808	790393896	/nfs/dbraw/zinc/39/38/96/790393896.db2.gz	JOVSPAOWNWCOCN-LURJTMIESA-N	-1	1	272.276	-0.042	50	0		CBAAMM
COC(=O)[C@@]([O-])(NC(=O)NC(C)=O)C(F)(F)F	ZINC000002311989	351308092	/nfs/dbraw/zinc/30/80/92/351308092.db2.gz	IMTJFLKWZPDFQI-LURJTMIESA-N	-1	1	258.152	-0.744	50	0		CBAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]Cc1ccccc1	ZINC000003142469	351311844	/nfs/dbraw/zinc/31/18/44/351311844.db2.gz	VRDLGWKFCJNNOZ-UHFFFAOYSA-N	-1	1	295.320	-0.150	50	0		CBAAMM
CCOC(=O)CNC(=O)c1n[n-]nc1Br	ZINC000003767158	351314208	/nfs/dbraw/zinc/31/42/08/351314208.db2.gz	SOAYHYQTTHTWRU-UHFFFAOYSA-N	-1	1	277.078	-0.140	50	0		CBAAMM
O=C([N-]CCNC(=O)[C@@H]1CCCNC1=O)C(F)(F)F	ZINC000004190398	351316707	/nfs/dbraw/zinc/31/67/07/351316707.db2.gz	CURPPONJLUUDJK-ZCFIWIBFSA-N	-1	1	281.234	-0.693	50	0		CBAAMM
COCC[N-]S(=O)(=O)c1ncn(C)c1Cl	ZINC000027967688	351369317	/nfs/dbraw/zinc/36/93/17/351369317.db2.gz	DLHUFIWBBKFOLM-UHFFFAOYSA-N	-1	1	253.711	-0.002	50	0		CBAAMM
O=c1[nH]cc(S(=O)(=O)[N-]Cc2cccnc2)c(=O)[nH]1	ZINC000032554069	351379129	/nfs/dbraw/zinc/37/91/29/351379129.db2.gz	LNXXFLSVLVGGGQ-UHFFFAOYSA-N	-1	1	282.281	-0.651	50	0		CBAAMM
O=C([O-])[C@H]1CN(C(=O)c2cccc3ccnn32)CCN1	ZINC000071762306	351644770	/nfs/dbraw/zinc/64/47/70/351644770.db2.gz	ZTLMEDUEBZXHOD-SNVBAGLBSA-N	-1	1	274.280	-0.167	50	0		CBAAMM
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Cc1nonc1CC(=O)N1Cc2[nH]cnc2C[C@@H]1C(=O)[O-]	ZINC000096152069	351773038	/nfs/dbraw/zinc/77/30/38/351773038.db2.gz	AOUKVZLZJOZVPE-SNVBAGLBSA-N	-1	1	291.267	-0.318	50	0		CBAAMM
CS(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1	ZINC000299792384	352729677	/nfs/dbraw/zinc/72/96/77/352729677.db2.gz	FOTXHQKPUQAGDH-NKWVEPMBSA-N	-1	1	274.302	-0.746	50	0		CBAAMM
CS(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2cnn[nH]2)C1	ZINC000299792384	352729679	/nfs/dbraw/zinc/72/96/79/352729679.db2.gz	FOTXHQKPUQAGDH-NKWVEPMBSA-N	-1	1	274.302	-0.746	50	0		CBAAMM
CC(=O)N1CCCC[C@@H]1C(=O)NCc1nn[n-]n1	ZINC000299802198	352731246	/nfs/dbraw/zinc/73/12/46/352731246.db2.gz	ZAFVVXPNCOILPG-MRVPVSSYSA-N	-1	1	252.278	-0.783	50	0		CBAAMM
C[C@@H]1CN(C(=O)c2cnc([O-])n(C)c2=O)C[C@@H](C)N1	ZINC000408513549	353926879	/nfs/dbraw/zinc/92/68/79/353926879.db2.gz	CECRPJPZMKTDKO-HTQZYQBOSA-N	-1	1	266.301	-0.692	50	0		CBAAMM
CN1C[C@@H](CNC(=O)c2cncc([O-])c2)OCC1=O	ZINC000584892227	355044082	/nfs/dbraw/zinc/04/40/82/355044082.db2.gz	CAMNAHVIVVWEOD-SNVBAGLBSA-N	-1	1	265.269	-0.626	50	0		CBAAMM
COC(=O)[C@]([O-])(NC(=O)c1cnccn1)C(F)(F)F	ZINC000002260713	372753332	/nfs/dbraw/zinc/75/33/32/372753332.db2.gz	GLGQJLTUSMJMKU-MRVPVSSYSA-N	-1	1	279.174	-0.370	50	0		CBAAMM
COC(=O)[C@]([O-])(NC(=O)NC(C)=O)C(F)(F)F	ZINC000002311988	291968119	/nfs/dbraw/zinc/96/81/19/291968119.db2.gz	IMTJFLKWZPDFQI-ZCFIWIBFSA-N	-1	1	258.152	-0.744	50	0		CBAAMM
Cn1nc(CC(=O)Nc2nnn[n-]2)c2ccccc2c1=O	ZINC000004785313	170016840	/nfs/dbraw/zinc/01/68/40/170016840.db2.gz	MVMWEYFLTKOHQQ-UHFFFAOYSA-N	-1	1	285.267	-0.372	50	0		CBAAMM
Cn1nc(CC(=O)Nc2nn[n-]n2)c2ccccc2c1=O	ZINC000004785313	170016841	/nfs/dbraw/zinc/01/68/41/170016841.db2.gz	MVMWEYFLTKOHQQ-UHFFFAOYSA-N	-1	1	285.267	-0.372	50	0		CBAAMM
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCO1	ZINC000021964365	171342921	/nfs/dbraw/zinc/34/29/21/171342921.db2.gz	SBNMWDWPNCBSRV-IUCAKERBSA-N	-1	1	253.258	-0.299	50	0		CBAAMM
Cc1nc(C)c(CC(=O)NCCCc2nn[n-]n2)c(=O)[nH]1	ZINC000670450025	544793732	/nfs/dbraw/zinc/79/37/32/544793732.db2.gz	YOFTXLLPKLPDDB-UHFFFAOYSA-N	-1	1	291.315	-0.396	50	0		CBAAMM
O=C(C[C@H](c1ccsc1)n1cnnn1)Nc1nnn[n-]1	ZINC000524734912	420395881	/nfs/dbraw/zinc/39/58/81/420395881.db2.gz	INOZWWTUQQMLPU-SSDOTTSWSA-N	-1	1	291.300	-0.134	50	0		CBAAMM
O=C(C[C@H](c1ccsc1)n1cnnn1)Nc1nn[n-]n1	ZINC000524734912	420395887	/nfs/dbraw/zinc/39/58/87/420395887.db2.gz	INOZWWTUQQMLPU-SSDOTTSWSA-N	-1	1	291.300	-0.134	50	0		CBAAMM
Nc1nc(N)c(I)c(=O)[n-]1	ZINC000025492122	295367571	/nfs/dbraw/zinc/36/75/71/295367571.db2.gz	WTOKUXALNIDDJE-UHFFFAOYSA-N	-1	1	252.015	-0.461	50	0		CBAAMM
O=C(CN1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1)NC[C@@H]1CCCO1	ZINC000534577216	328310338	/nfs/dbraw/zinc/31/03/38/328310338.db2.gz	XCZWYIYSBWGDAA-UXCLJVHYSA-N	-1	1	268.313	-0.456	50	0		CBAAMM
Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@@H]1CCNC1=O	ZINC000534592125	328318703	/nfs/dbraw/zinc/31/87/03/328318703.db2.gz	NCRUKTACVVYASL-ZCFIWIBFSA-N	-1	1	292.748	-0.451	50	0		CBAAMM
CCOC(=O)[N-]C(=O)N=c1[nH]o[n+]([O-])c1C(=O)OC	ZINC000001423666	529023634	/nfs/dbraw/zinc/02/36/34/529023634.db2.gz	RYXLJVBRVQFTKR-UHFFFAOYSA-N	-1	1	274.189	-0.627	50	0		CBAAMM
CC1=C(C(=O)N[C@H](C)c2nc(CC(=O)[O-])n[nH]2)OCCO1	ZINC000952985759	614956750	/nfs/dbraw/zinc/95/67/50/614956750.db2.gz	DKGVSJKMPVRPJK-ZCFIWIBFSA-N	-1	1	296.283	-0.113	50	0		CBAAMM
CC1=C(C(=O)N[C@H](C)c2nnc(CC(=O)[O-])[nH]2)OCCO1	ZINC000952985759	614956754	/nfs/dbraw/zinc/95/67/54/614956754.db2.gz	DKGVSJKMPVRPJK-ZCFIWIBFSA-N	-1	1	296.283	-0.113	50	0		CBAAMM
Cc1nonc1CC(=O)N1CCc2nc[nH]c2[C@@H]1C(=O)[O-]	ZINC000072439925	790353801	/nfs/dbraw/zinc/35/38/01/790353801.db2.gz	OCWHZWVMCNCDIN-LLVKDONJSA-N	-1	1	291.267	-0.146	50	0		CBAAMM
COC(=O)C[N-]S(=O)(=O)CC(=O)c1ccccc1	ZINC000725375442	790819607	/nfs/dbraw/zinc/81/96/07/790819607.db2.gz	GWSXEKJELOSHOR-UHFFFAOYSA-N	-1	1	271.294	-0.038	50	0		CBAAMM
CC(C)(CC(N)=O)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000095939140	185034928	/nfs/dbraw/zinc/03/49/28/185034928.db2.gz	CTMNYLDHNJLAHD-UHFFFAOYSA-N	-1	1	294.311	-0.713	50	0		CBAAMM
CC(C)C[C@H](NC(=O)CN)C(=O)N[C@H](C)C(=O)[O-]	ZINC000002168915	351307820	/nfs/dbraw/zinc/30/78/20/351307820.db2.gz	PAWIVEIWWYGBAM-SFYZADRCSA-N	-1	1	259.306	-0.935	50	0		CBAAMM
O=c1[n-]c(=O)c(Br)c(NCCCO)[nH]1	ZINC000004558151	351321097	/nfs/dbraw/zinc/32/10/97/351321097.db2.gz	NBYMRXQPRVVEQY-UHFFFAOYSA-N	-1	1	264.079	-0.380	50	0	biogenic,in-vitro	CBAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]C1CCCC1	ZINC000033327138	351382877	/nfs/dbraw/zinc/38/28/77/351382877.db2.gz	NUXVRXLDMVPJDS-UHFFFAOYSA-N	-1	1	273.314	-0.407	50	0		CBAAMM
CCC[C@@H](C)[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	ZINC000013582007	351337309	/nfs/dbraw/zinc/33/73/09/351337309.db2.gz	BZHDBPHUBXOSPQ-ZCFIWIBFSA-N	-1	1	275.330	-0.161	50	0		CBAAMM
CCC[C@H](C)[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	ZINC000013582010	351337387	/nfs/dbraw/zinc/33/73/87/351337387.db2.gz	BZHDBPHUBXOSPQ-LURJTMIESA-N	-1	1	275.330	-0.161	50	0		CBAAMM
C[C@H](NC(=O)Cn1nc2ccccc2n1)c1nc(=O)[n-][nH]1	ZINC000215717326	352230457	/nfs/dbraw/zinc/23/04/57/352230457.db2.gz	MWECZXREKHJBHB-ZETCQYMHSA-N	-1	1	287.283	-0.280	50	0		CBAAMM
CCc1noc(C[N-]S(=O)(=O)c2cnn(C)c2)n1	ZINC000349863345	353466069	/nfs/dbraw/zinc/46/60/69/353466069.db2.gz	HQEPLRCLUGTZRC-UHFFFAOYSA-N	-1	1	271.302	-0.156	50	0		CBAAMM
C[C@@H]1CN(C(=O)c2cnc([O-])n(C)c2=O)C[C@H](C)N1	ZINC000408513550	353926819	/nfs/dbraw/zinc/92/68/19/353926819.db2.gz	CECRPJPZMKTDKO-OCAPTIKFSA-N	-1	1	266.301	-0.692	50	0		CBAAMM
O=c1[nH]cc(S(=O)(=O)[N-]Cc2ccccc2)c(=O)[nH]1	ZINC000005187511	170074736	/nfs/dbraw/zinc/07/47/36/170074736.db2.gz	DGUYPIBYMHUTGP-UHFFFAOYSA-N	-1	1	281.293	-0.458	50	0		CBAAMM
Nc1ncnc2c1ncn2CCOC[P@](=O)([O-])O	ZINC000021297308	171300916	/nfs/dbraw/zinc/30/09/16/171300916.db2.gz	SUPKOOSCJHTBAH-UHFFFAOYSA-N	-1	1	273.189	-0.440	50	0	in-man	CBAAMM
O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCO1	ZINC000021964360	171343135	/nfs/dbraw/zinc/34/31/35/171343135.db2.gz	SBNMWDWPNCBSRV-BDAKNGLRSA-N	-1	1	253.258	-0.299	50	0		CBAAMM
C[N-]S(=O)(=O)c1ccc(C(=O)NCCCOC)o1	ZINC000032648150	171742134	/nfs/dbraw/zinc/74/21/34/171742134.db2.gz	AJVRYPQNQRLNND-UHFFFAOYSA-N	-1	1	276.314	-0.046	50	0		CBAAMM
O=C([O-])[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)CCN1	ZINC000071759867	176261133	/nfs/dbraw/zinc/26/11/33/176261133.db2.gz	YIXZSGQQVFGNHU-JTQLQIEISA-N	-1	1	292.291	-0.157	50	0		CBAAMM
CCc1cc(CN(C)C(=O)Cc2cc(=O)[n-][nH]c2=O)on1	ZINC000222836913	544491258	/nfs/dbraw/zinc/49/12/58/544491258.db2.gz	FUAUDKCJHURGDP-UHFFFAOYSA-N	-1	1	292.295	-0.185	50	0		CBAAMM
CC(C)C[C@@H](NC(=O)CN)C(=O)N[C@H](C)C(=O)[O-]	ZINC000002168916	278997951	/nfs/dbraw/zinc/99/79/51/278997951.db2.gz	PAWIVEIWWYGBAM-HTQZYQBOSA-N	-1	1	259.306	-0.935	50	0		CBAAMM
CC(C)C[C@H]1NC(=O)[C@@]([O-])(C(F)(F)F)NC1=O	ZINC000002192252	279229963	/nfs/dbraw/zinc/22/99/63/279229963.db2.gz	BSGGWUAEUBZOCQ-SVGQVSJJSA-N	-1	1	254.208	-0.102	50	0		CBAAMM
CC(C)[C@@H](Sc1nc(=O)[n-]n1C)C(=O)NC(N)=O	ZINC000029747888	279925748	/nfs/dbraw/zinc/92/57/48/279925748.db2.gz	DZFOAHWUMKQTSK-RXMQYKEDSA-N	-1	1	273.318	-0.580	50	0		CBAAMM
CC12CN3CC(C)(C[NH+](C1)C3(CCC(=O)[O-])C(=O)[O-])C2=O	ZINC000019322862	281611790	/nfs/dbraw/zinc/61/17/90/281611790.db2.gz	LODPHVHIWHYOGF-UHFFFAOYSA-N	-1	1	296.323	-0.141	50	0		CBAAMM
O=C(CN1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1)NC[C@H]1CCCO1	ZINC000534577215	328310530	/nfs/dbraw/zinc/31/05/30/328310530.db2.gz	XCZWYIYSBWGDAA-SVDPJWKOSA-N	-1	1	268.313	-0.456	50	0		CBAAMM
CC1=C(C(=O)N[C@@H](C)c2nc(CC(=O)[O-])n[nH]2)OCCO1	ZINC000952985756	614954323	/nfs/dbraw/zinc/95/43/23/614954323.db2.gz	DKGVSJKMPVRPJK-LURJTMIESA-N	-1	1	296.283	-0.113	50	0		CBAAMM
CC1=C(C(=O)N[C@@H](C)c2nnc(CC(=O)[O-])[nH]2)OCCO1	ZINC000952985756	614954324	/nfs/dbraw/zinc/95/43/24/614954324.db2.gz	DKGVSJKMPVRPJK-LURJTMIESA-N	-1	1	296.283	-0.113	50	0		CBAAMM
COC(=O)[C@](O)(c1c(C)[n-][nH]c1=O)C(F)(F)F	ZINC000105253995	186048213	/nfs/dbraw/zinc/04/82/13/186048213.db2.gz	OOAQRAILSQUTQG-CLZZGJSISA-N	-1	1	254.164	-0.425	50	0		CBAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]Cc1ccccn1	ZINC000000062908	351297811	/nfs/dbraw/zinc/29/78/11/351297811.db2.gz	DYWWNUJKULWEQX-UHFFFAOYSA-N	-1	1	296.308	-0.755	50	0		CBAAMM
C[N-]S(=O)(=O)c1ccc(C(=O)NCCOC)o1	ZINC000032633258	351379607	/nfs/dbraw/zinc/37/96/07/351379607.db2.gz	XFHZMWUYHBBSDB-UHFFFAOYSA-N	-1	1	262.287	-0.436	50	0		CBAAMM
C[N-]S(=O)(=O)c1ccc(C(=O)N2CCOCC2)o1	ZINC000032644972	351380590	/nfs/dbraw/zinc/38/05/90/351380590.db2.gz	LHYBQZOMFCZODU-UHFFFAOYSA-N	-1	1	274.298	-0.340	50	0		CBAAMM
O=S(=O)([O-])CCCCN1CCN(CCO)CC1	ZINC000034050789	351382864	/nfs/dbraw/zinc/38/28/64/351382864.db2.gz	LOJNFONOHINEFI-UHFFFAOYSA-N	-1	1	266.363	-0.736	50	0		CBAAMM
COCC(=O)N1CCN(Cc2cnc[nH]2)C[C@@H](C(=O)[O-])C1	ZINC000097370555	351777796	/nfs/dbraw/zinc/77/77/96/351777796.db2.gz	KIRMZBTZWWSQGL-SNVBAGLBSA-N	-1	1	296.327	-0.599	50	0		CBAAMM
CN(C)C(=O)CN1CCN(C(=O)c2cncc([O-])c2)CC1	ZINC000111775492	351806012	/nfs/dbraw/zinc/80/60/12/351806012.db2.gz	LNOINCDXLLJVRB-UHFFFAOYSA-N	-1	1	292.339	-0.367	50	0		CBAAMM
CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCC(=O)[O-]	ZINC000218901260	352235796	/nfs/dbraw/zinc/23/57/96/352235796.db2.gz	DDJZQXBBKYEZLZ-UYZPKGHCSA-N	-1	1	256.302	-0.315	50	0		CBAAMM
COC[C@H]1CC[N@@H+](Cc2[nH]c(=O)[nH]c2C(=O)[O-])C1	ZINC000216507614	352231593	/nfs/dbraw/zinc/23/15/93/352231593.db2.gz	JNUYVMUCCFKEON-ZETCQYMHSA-N	-1	1	255.274	-0.131	50	0		CBAAMM
CN(CC(=O)[O-])c1cc([C@H]2C[C@@H](O)C2)nc(N)n1	ZINC000244817108	352317067	/nfs/dbraw/zinc/31/70/67/352317067.db2.gz	SULPGBTYHQFSBC-KNVOCYPGSA-N	-1	1	252.274	-0.182	50	0		CBAAMM
COCCN1C[C@@H](CN(C)Cc2n[nH]c(=O)[n-]2)CC1=O	ZINC000299792858	352730753	/nfs/dbraw/zinc/73/07/53/352730753.db2.gz	HFKPBGKXPOZQPP-SECBINFHSA-N	-1	1	283.332	-0.975	50	0		CBAAMM
O=C(Cc1n[nH]c(=O)[n-]1)N1CCN(C2CCOCC2)CC1	ZINC000426674001	354243960	/nfs/dbraw/zinc/24/39/60/354243960.db2.gz	HNOKICVYEALDLG-UHFFFAOYSA-N	-1	1	295.343	-0.624	50	0		CBAAMM
COCCN1C[C@H](NC(=O)c2ncccc2[O-])CC1=O	ZINC000222991419	256892129	/nfs/dbraw/zinc/89/21/29/256892129.db2.gz	RKVARJCWXVDOGI-SECBINFHSA-N	-1	1	279.296	-0.236	50	0		CBAAMM
C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C)COC)o1	ZINC000044918080	175276772	/nfs/dbraw/zinc/27/67/72/175276772.db2.gz	ZFNHPVSEZKTMRF-SSDOTTSWSA-N	-1	1	276.314	-0.048	50	0		CBAAMM
CC(C)C[C@H]1NC(=O)[C@]([O-])(C(F)(F)F)NC1=O	ZINC000002192250	279229939	/nfs/dbraw/zinc/22/99/39/279229939.db2.gz	BSGGWUAEUBZOCQ-XRGYYRRGSA-N	-1	1	254.208	-0.102	50	0		CBAAMM
CC1=C(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])OCCO1	ZINC000952987860	614954291	/nfs/dbraw/zinc/95/42/91/614954291.db2.gz	KDBKGXCNERQJBP-VIFPVBQESA-N	-1	1	281.268	-0.200	50	0		CBAAMM
Cn1c([C@@H](O)[C@@H](O)c2n[nH]c(=S)n2C)n[n-]c1=S	ZINC000085392038	179048560	/nfs/dbraw/zinc/04/85/60/179048560.db2.gz	PMWUQCUHFAREBF-ZXZARUISSA-N	-1	1	288.358	-0.338	50	0		CBAAMM
Cn1c([C@@H](O)[C@@H](O)c2n[n-]c(=S)n2C)n[nH]c1=S	ZINC000085392038	179048562	/nfs/dbraw/zinc/04/85/62/179048562.db2.gz	PMWUQCUHFAREBF-ZXZARUISSA-N	-1	1	288.358	-0.338	50	0		CBAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]Cc1ccco1	ZINC000000036720	351298147	/nfs/dbraw/zinc/29/81/47/351298147.db2.gz	OHROHCTYBLETFY-UHFFFAOYSA-N	-1	1	285.281	-0.557	50	0		CBAAMM
Cc1ncc2c(c1O)[C@H](c1c([O-])[nH]c(=O)n(C)c1=O)OC2	ZINC000000490663	351301221	/nfs/dbraw/zinc/30/12/21/351301221.db2.gz	AYEFTMIFJPPRJO-SNVBAGLBSA-N	-1	1	291.263	-0.192	50	0		CBAAMM
COC(=O)CNC(=O)CCc1n[nH]c(=S)[n-]c1=O	ZINC000003285371	351313027	/nfs/dbraw/zinc/31/30/27/351313027.db2.gz	KYYTXWSEMGISTR-UHFFFAOYSA-N	-1	1	272.286	-0.538	50	0		CBAAMM
CCn1c(=O)cc([O-])nc1SCC(=O)N1CCOCC1	ZINC000016162698	351343226	/nfs/dbraw/zinc/34/32/26/351343226.db2.gz	PZJKXELVMDRSRI-UHFFFAOYSA-N	-1	1	299.352	-0.080	50	0		CBAAMM
CCOC(=O)c1cnc(NCCN2CCOCC2)[n-]c1=O	ZINC000016625239	351345511	/nfs/dbraw/zinc/34/55/11/351345511.db2.gz	SIOFXIKSVCPFMP-UHFFFAOYSA-N	-1	1	296.327	-0.309	50	0		CBAAMM
NC(=S)NNc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	ZINC000048553450	351473562	/nfs/dbraw/zinc/47/35/62/351473562.db2.gz	SJPRXWWXJBXIPP-UHFFFAOYSA-N	-1	1	256.243	-0.940	50	0		CBAAMM
CN(C)CC(=O)N1CCc2c(c(C(=O)[O-])nn2CCO)C1	ZINC000067920039	351613112	/nfs/dbraw/zinc/61/31/12/351613112.db2.gz	PJNPMXPSUHTNHS-UHFFFAOYSA-N	-1	1	296.327	-0.980	50	0		CBAAMM
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COC(=O)Cc1cc(=O)[n-]c(S[C@H]2CCOC2=O)n1	ZINC000005117976	170067946	/nfs/dbraw/zinc/06/79/46/170067946.db2.gz	NFOGQJLGCXIWLT-ZETCQYMHSA-N	-1	1	284.293	-0.107	50	0		CBAAMM
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CCC(CO)(CO)NC(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000020717136	171270574	/nfs/dbraw/zinc/27/05/74/171270574.db2.gz	AEAGQWIXBLTZDG-UHFFFAOYSA-N	-1	1	291.307	-0.214	50	0		CBAAMM
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COCC(=O)Nc1nn2c([n-]1)nc(C)c(C)c2=O	ZINC000101823572	419480159	/nfs/dbraw/zinc/48/01/59/419480159.db2.gz	ZIHCTWVCURMQRS-UHFFFAOYSA-N	-1	1	251.246	-0.381	50	0		CBAAMM
COc1cn(CC(=O)Nc2nnn[n-]2)c(C)cc1=O	ZINC000263588216	419602444	/nfs/dbraw/zinc/60/24/44/419602444.db2.gz	QLYRUARPTJNBSQ-UHFFFAOYSA-N	-1	1	264.245	-0.683	50	0		CBAAMM
COc1cn(CC(=O)Nc2nn[n-]n2)c(C)cc1=O	ZINC000263588216	419602450	/nfs/dbraw/zinc/60/24/50/419602450.db2.gz	QLYRUARPTJNBSQ-UHFFFAOYSA-N	-1	1	264.245	-0.683	50	0		CBAAMM
CN1CCN(C(=O)[C@H]2CC[C@@H](O)CC2)C[C@H]1C(=O)[O-]	ZINC000244678713	290026645	/nfs/dbraw/zinc/02/66/45/290026645.db2.gz	IISRNKYCWVMSQN-AXFHLTTASA-N	-1	1	270.329	-0.235	50	0		CBAAMM
Cc1nc(N(C)C)ncc1C(=O)N1CCNC[C@H]1C(=O)[O-]	ZINC000095522631	302597086	/nfs/dbraw/zinc/59/70/86/302597086.db2.gz	WRWJEFATFCQUNZ-JTQLQIEISA-N	-1	1	293.327	-0.650	50	0		CBAAMM
Nc1nc(O)c(CCCCC(=O)NCC(=O)[O-])c(=O)[nH]1	ZINC000005494305	534748590	/nfs/dbraw/zinc/74/85/90/534748590.db2.gz	BWIHLEXWTQVRBX-UHFFFAOYSA-N	-1	1	284.272	-0.616	50	0		CBAAMM
CC(C)(NC(=O)c1cnn2ccncc12)c1nn[n-]n1	ZINC000356186752	535246562	/nfs/dbraw/zinc/24/65/62/535246562.db2.gz	CDYUVYPNJFWFDZ-UHFFFAOYSA-N	-1	1	272.272	-0.093	50	0		CBAAMM
Cn1nccc1C(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC000584908715	790634994	/nfs/dbraw/zinc/63/49/94/790634994.db2.gz	FGEHJAGZERVOFR-MRVPVSSYSA-N	-1	1	279.329	-0.137	50	0		CBAAMM
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CNC(=O)c1n[n-]nc1I	ZINC000004395230	351319317	/nfs/dbraw/zinc/31/93/17/351319317.db2.gz	JOPZXTSKPZUUHZ-UHFFFAOYSA-N	-1	1	252.015	-0.231	50	0		CBAAMM
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Cc1cc2nc(C(=O)NCc3nn[n-]n3)cc(C)n2n1	ZINC000097732675	351779413	/nfs/dbraw/zinc/77/94/13/351779413.db2.gz	RTUXUJVKXOLXLS-UHFFFAOYSA-N	-1	1	272.272	-0.211	50	0		CBAAMM
Cn1nccc1C(=O)N1CCC[C@@H](c2nn[n-]n2)C1	ZINC000095335340	351769371	/nfs/dbraw/zinc/76/93/71/351769371.db2.gz	SZUGQRPEAKPSNS-MRVPVSSYSA-N	-1	1	261.289	-0.047	50	0		CBAAMM
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CCN1CCN(CC(=O)N[C@@H](C)CC(=O)[O-])CC1	ZINC000426606784	354242941	/nfs/dbraw/zinc/24/29/41/354242941.db2.gz	RRXDHTANHJRSIM-JTQLQIEISA-N	-1	1	257.334	-0.397	50	0		CBAAMM
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COCCN1C[C@@H](NC(=O)c2ncccc2[O-])CC1=O	ZINC000222991359	372874899	/nfs/dbraw/zinc/87/48/99/372874899.db2.gz	RKVARJCWXVDOGI-VIFPVBQESA-N	-1	1	279.296	-0.236	50	0		CBAAMM
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COC(=O)c1nc(NC(=O)C2=NN(C)C(=O)CC2)n[n-]1	ZINC000044910145	175275561	/nfs/dbraw/zinc/27/55/61/175275561.db2.gz	CITXVOUCNPDSRB-UHFFFAOYSA-N	-1	1	280.244	-0.862	50	0		CBAAMM
COC(=O)c1n[n-]c(NC(=O)C2=NN(C)C(=O)CC2)n1	ZINC000044910145	175275562	/nfs/dbraw/zinc/27/55/62/175275562.db2.gz	CITXVOUCNPDSRB-UHFFFAOYSA-N	-1	1	280.244	-0.862	50	0		CBAAMM
CC(CO)(CO)NC(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000072314052	176368252	/nfs/dbraw/zinc/36/82/52/176368252.db2.gz	DGBTUKPAKMZXDL-UHFFFAOYSA-N	-1	1	277.280	-0.604	50	0		CBAAMM
COCCS(=O)(=O)[N-]C(=O)c1[nH]nc2c1CCCC2	ZINC000111994072	544449017	/nfs/dbraw/zinc/44/90/17/544449017.db2.gz	JZIRTTZLAMPPCQ-UHFFFAOYSA-N	-1	1	287.341	-0.006	50	0		CBAAMM
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CC(C)[C@H](Sc1nc(=O)[n-]n1C)C(=O)NC(N)=O	ZINC000029747889	280351043	/nfs/dbraw/zinc/35/10/43/280351043.db2.gz	DZFOAHWUMKQTSK-YFKPBYRVSA-N	-1	1	273.318	-0.580	50	0		CBAAMM
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CC[C@@H](C(=O)N1CCN(CC(=O)[O-])C(=O)C1)[N@@H+](C)CC	ZINC000952873121	790934909	/nfs/dbraw/zinc/93/49/09/790934909.db2.gz	URAFZIRQRSCAHT-JTQLQIEISA-N	-1	1	285.344	-0.528	50	0		CBAAMM
O=C(Cn1cnc2ccccc2c1=O)NCc1nn[n-]n1	ZINC000091998021	180303277	/nfs/dbraw/zinc/30/32/77/180303277.db2.gz	SYOGEDINYQLPTP-UHFFFAOYSA-N	-1	1	285.267	-0.774	50	0		CBAAMM
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COC(CNC(=O)c1c([O-])nc2sccn2c1=O)OC	ZINC000016689993	351345645	/nfs/dbraw/zinc/34/56/45/351345645.db2.gz	SLUSISXXYSWYOT-UHFFFAOYSA-N	-1	1	299.308	-0.190	50	0		CBAAMM
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CN1CCN2CCN(C(=O)CCc3cc(=O)[n-]o3)C[C@H]2C1	ZINC000244763813	352316927	/nfs/dbraw/zinc/31/69/27/352316927.db2.gz	OVZRTBCVYINAAC-LLVKDONJSA-N	-1	1	294.355	-0.229	50	0		CBAAMM
CC(C)C(=O)N1CCC(C(=O)NCCc2nn[n-]n2)CC1	ZINC000299775657	352729542	/nfs/dbraw/zinc/72/95/42/352729542.db2.gz	GMVSJHJWNHGODP-UHFFFAOYSA-N	-1	1	294.359	-0.247	50	0		CBAAMM
CCc1nc(CN(C)C(=O)NCCCc2nn[n-]n2)no1	ZINC000426526271	354243190	/nfs/dbraw/zinc/24/31/90/354243190.db2.gz	OAMHMUSXIXOUBA-UHFFFAOYSA-N	-1	1	294.319	-0.081	50	0		CBAAMM
COC(=O)C[C@@H](C[P@](=O)([O-])CN(C)C=O)C(=O)OC	ZINC000001758039	291110878	/nfs/dbraw/zinc/11/08/78/291110878.db2.gz	GIHFEUODVYYAJW-QMMMGPOBSA-N	-1	1	295.228	-0.345	50	0		CBAAMM
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COC(=O)[C@@]([O-])(NC(=O)c1cnccn1)C(F)(F)F	ZINC000002260714	284225772	/nfs/dbraw/zinc/22/57/72/284225772.db2.gz	GLGQJLTUSMJMKU-QMMMGPOBSA-N	-1	1	279.174	-0.370	50	0		CBAAMM
CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-]	ZINC000008469299	372756290	/nfs/dbraw/zinc/75/62/90/372756290.db2.gz	MMFKFJORZBJVNF-VHSXEESVSA-N	-1	1	268.317	-0.105	50	0	endogenous,in-man	CBAAMM
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