smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNS(=O)(=O)NCC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1	ZINC000407994631	545665663	/nfs/dbraw/zinc/66/56/63/545665663.db2.gz	DLVBFWNKUFLRTK-ZJUUUORDSA-N	0	1	308.404	-2.046	10	0		DAAEMN
CO[C@H]1C[C@@H](C(=O)N2CC[C@H](NS(C)(=O)=O)C2)N(C)C1	ZINC000408039232	545670715	/nfs/dbraw/zinc/67/07/15/545670715.db2.gz	VEXIYEOWWKAACY-DCAQKATOSA-N	0	1	305.400	-1.144	10	0		DAAEMN
[NH3+][C@@H](CC[NH2+][C@@H](CC[N@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001530133	372761221	/nfs/dbraw/zinc/76/12/21/372761221.db2.gz	KRGPXXHMOXVMMM-XHNCKOQMSA-N	0	1	303.315	-1.620	10	0	in-vitro	DAAEMN
O=C(CCO)N1CC[C@@H](c2nnc3n2CCN(CCO)CC3)C1	ZINC000257193354	372858942	/nfs/dbraw/zinc/85/89/42/372858942.db2.gz	YCTSBKOCZYIYOV-GFCCVEGCSA-N	0	1	323.397	-1.173	10	0		DAAEMN
CC(=O)N[C@H]1CCCN(S(=O)(=O)C[C@@H]2CNCCO2)C1	ZINC000631913957	373699952	/nfs/dbraw/zinc/69/99/52/373699952.db2.gz	RHCRDLWDXIUTKJ-RYUDHWBXSA-N	0	1	305.400	-1.095	10	0		DAAEMN
CN(C)[C@@H]1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	ZINC000170873669	545789922	/nfs/dbraw/zinc/78/99/22/545789922.db2.gz	LYITXQXCPASSHL-SECBINFHSA-N	0	1	316.383	-1.591	10	0		DAAEMN
O=c1[nH]c(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000299812909	257103792	/nfs/dbraw/zinc/10/37/92/257103792.db2.gz	NDSPCQCIHGSYAS-HJGQOHIQSA-N	0	1	302.674	-1.203	10	0		DAAEMN
C[C@@H](O)CN1CCN(C(=O)CN2CCCS2(=O)=O)C[C@@H]1C	ZINC000408110573	409370018	/nfs/dbraw/zinc/37/00/18/409370018.db2.gz	RWLYILQREXJBFS-NWDGAFQWSA-N	0	1	319.427	-1.065	10	0		DAAEMN
CNS(=O)(=O)NCC(=O)N1CCO[C@H]2CC[N@@H+](C)C[C@H]21	ZINC000408060803	263233226	/nfs/dbraw/zinc/23/32/26/263233226.db2.gz	FBDRKHCOYAFOBU-ZJUUUORDSA-N	0	1	306.388	-2.028	10	0		DAAEMN
CN(C)S(=O)(=O)CC(=O)N1CCO[C@@H]2CCN(C)C[C@H]21	ZINC000408042231	263237447	/nfs/dbraw/zinc/23/74/47/263237447.db2.gz	QQZGTSHSGHHYNX-GHMZBOCLSA-N	0	1	305.400	-1.191	10	0		DAAEMN
C[C@H](O)CN1CCN(C(=O)CN(C)S(C)(=O)=O)C[C@H]1C	ZINC000408110776	263296579	/nfs/dbraw/zinc/29/65/79/263296579.db2.gz	VGNICXBVKOFQDY-MNOVXSKESA-N	0	1	307.416	-1.209	10	0		DAAEMN
CCN1CCN(C(=O)[C@@H](C)N2CCC[C@@](O)(C(N)=O)C2)CC1	ZINC000375500266	263302533	/nfs/dbraw/zinc/30/25/33/263302533.db2.gz	RXBMXYZVZRZHTG-DOMZBBRYSA-N	0	1	312.414	-1.149	10	0		DAAEMN
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N(C)CC1CC(O)C1	ZINC000190208328	526191025	/nfs/dbraw/zinc/19/10/25/526191025.db2.gz	RYZAUCBJGCCDMO-XNWIYYODSA-N	0	1	324.381	-1.060	10	0		DAAEMN
CO[C@H]1C[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)N(C)C1	ZINC000408031937	545668850	/nfs/dbraw/zinc/66/88/50/545668850.db2.gz	YPTJGEAOARKGAJ-QWRGUYRKSA-N	0	1	305.400	-1.191	10	0		DAAEMN
CN(CC(=O)NCCS(C)(=O)=O)c1ncnc2[nH]cnc21	ZINC000056015362	663161046	/nfs/dbraw/zinc/16/10/46/663161046.db2.gz	IJYRWAJMYKXHTI-UHFFFAOYSA-N	0	1	312.355	-1.050	10	0		DAAEMN
C[N@@H+]1CC[C@](O)(CNS(=O)(=O)c2n[nH]cc2C(=O)[O-])C1	ZINC000702593381	977094821	/nfs/dbraw/zinc/09/48/21/977094821.db2.gz	LKMXGPDICBUVNA-JTQLQIEISA-N	0	1	304.328	-1.547	10	0		DAAEMN
C[N@H+]1CC[C@](O)(CNS(=O)(=O)c2n[nH]cc2C(=O)[O-])C1	ZINC000702593381	977094826	/nfs/dbraw/zinc/09/48/26/977094826.db2.gz	LKMXGPDICBUVNA-JTQLQIEISA-N	0	1	304.328	-1.547	10	0		DAAEMN
C[N@@H+]1CC[C@@](O)(CNS(=O)(=O)c2n[nH]cc2C(=O)[O-])C1	ZINC000702593383	977094896	/nfs/dbraw/zinc/09/48/96/977094896.db2.gz	LKMXGPDICBUVNA-SNVBAGLBSA-N	0	1	304.328	-1.547	10	0		DAAEMN
C[N@H+]1CC[C@@](O)(CNS(=O)(=O)c2n[nH]cc2C(=O)[O-])C1	ZINC000702593383	977094905	/nfs/dbraw/zinc/09/49/05/977094905.db2.gz	LKMXGPDICBUVNA-SNVBAGLBSA-N	0	1	304.328	-1.547	10	0		DAAEMN
C[C@H](O)CN1CCN(C(=O)CN2CCN(C)C(=O)C2)C[C@H]1C	ZINC000408229536	545682586	/nfs/dbraw/zinc/68/25/86/545682586.db2.gz	SXGUSZKCOIRSFZ-OLZOCXBDSA-N	0	1	312.414	-1.326	10	0		DAAEMN
[NH3+][C@H](CC[NH2+][C@@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000071756248	191024883	/nfs/dbraw/zinc/02/48/83/191024883.db2.gz	KRGPXXHMOXVMMM-VGMNWLOBSA-N	0	1	303.315	-1.620	10	0	in-vitro	DAAEMN
O=C([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC[NH2+]1	ZINC000002561098	545779761	/nfs/dbraw/zinc/77/97/61/545779761.db2.gz	VWXGFAIZUQBBBG-ZJUUUORDSA-N	0	1	309.326	-1.610	10	0		DAAEMN
COC[C@@H](N)C(=O)N1CC[C@H](S(=O)(=O)N2CCCC2)C1	ZINC000262171277	373334123	/nfs/dbraw/zinc/33/41/23/373334123.db2.gz	ASUJDANLSRXSFB-WDEREUQCSA-N	0	1	305.400	-1.013	10	0		DAAEMN
O=c1[nH]c(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000013783902	373429072	/nfs/dbraw/zinc/42/90/72/373429072.db2.gz	NDSPCQCIHGSYAS-FJFJXFQQSA-N	0	1	302.674	-1.616	10	0		DAAEMN
C[C@@H](O)CN1CCN(C(=O)CN2CCCS2(=O)=O)C[C@H]1C	ZINC000408110575	409370231	/nfs/dbraw/zinc/37/02/31/409370231.db2.gz	RWLYILQREXJBFS-VXGBXAGGSA-N	0	1	319.427	-1.065	10	0		DAAEMN
C[C@@H](O)CN1CCN(C(=O)CN(C)S(C)(=O)=O)C[C@H]1C	ZINC000408110775	409370615	/nfs/dbraw/zinc/37/06/15/409370615.db2.gz	VGNICXBVKOFQDY-GHMZBOCLSA-N	0	1	307.416	-1.209	10	0		DAAEMN
C[C@H](CN1CCOCC1)C(=O)N1CC[C@H](S(N)(=O)=O)C1	ZINC000408180856	409380656	/nfs/dbraw/zinc/38/06/56/409380656.db2.gz	WUKAKONUEMCCRZ-MNOVXSKESA-N	0	1	305.400	-1.156	10	0		DAAEMN
CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCO[C@H]2CCN(C)C[C@@H]21	ZINC000329188423	263244738	/nfs/dbraw/zinc/24/47/38/263244738.db2.gz	PKGDTICHASMZHF-CRWXNKLISA-N	0	1	311.382	-1.100	10	0		DAAEMN
CO[C@H]1C[C@@H](C(=O)N2CC[C@@H](NS(C)(=O)=O)C2)N(C)C1	ZINC000408039238	263308073	/nfs/dbraw/zinc/30/80/73/263308073.db2.gz	VEXIYEOWWKAACY-VWYCJHECSA-N	0	1	305.400	-1.144	10	0		DAAEMN
CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCO[C@H]2CCN(C)C[C@H]21	ZINC000329188425	545657881	/nfs/dbraw/zinc/65/78/81/545657881.db2.gz	PKGDTICHASMZHF-DGAVXFQQSA-N	0	1	311.382	-1.100	10	0		DAAEMN
CN(C)[C@@H]1CN(C(=O)C2(n3cnnn3)CC2)C[C@@H]1n1ccnn1	ZINC000862936452	663922281	/nfs/dbraw/zinc/92/22/81/663922281.db2.gz	IVRJZFKHSZNGMS-MNOVXSKESA-N	0	1	317.357	-1.233	10	0		DAAEMN
C[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@@H]2CCN(C)C[C@H]21	ZINC000408042213	545670774	/nfs/dbraw/zinc/67/07/74/545670774.db2.gz	QEWHLHAXCJSADG-HBNTYKKESA-N	0	1	305.400	-1.144	10	0		DAAEMN
CC(=O)N[C@@H]1CCCN(S(=O)(=O)C[C@@H]2CNCCO2)C1	ZINC000631913955	373701393	/nfs/dbraw/zinc/70/13/93/373701393.db2.gz	RHCRDLWDXIUTKJ-NEPJUHHUSA-N	0	1	305.400	-1.095	10	0		DAAEMN
CC(=O)N[C@H]1CCCN(S(=O)(=O)C[C@H]2CNCCO2)C1	ZINC000631913956	373701892	/nfs/dbraw/zinc/70/18/92/373701892.db2.gz	RHCRDLWDXIUTKJ-NWDGAFQWSA-N	0	1	305.400	-1.095	10	0		DAAEMN
CN(C)[C@H]1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	ZINC000170873668	545789116	/nfs/dbraw/zinc/78/91/16/545789116.db2.gz	LYITXQXCPASSHL-VIFPVBQESA-N	0	1	316.383	-1.591	10	0		DAAEMN
C[C@@H](O)CN1CCN(C(=O)CN2CCN(C)C(=O)C2)C[C@@H]1C	ZINC000408229537	263266308	/nfs/dbraw/zinc/26/63/08/263266308.db2.gz	SXGUSZKCOIRSFZ-QWHCGFSZSA-N	0	1	312.414	-1.326	10	0		DAAEMN
CN1CCO[C@H]2CCN(Cc3cc(=O)n(C)c(=O)n3C)C[C@@H]21	ZINC000328875715	263273642	/nfs/dbraw/zinc/27/36/42/263273642.db2.gz	FZJPNOZSXHDTQL-STQMWFEESA-N	0	1	308.382	-1.011	10	0		DAAEMN
CNS(=O)(=O)NCC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1	ZINC000407994628	263319397	/nfs/dbraw/zinc/31/93/97/263319397.db2.gz	DLVBFWNKUFLRTK-UWVGGRQHSA-N	0	1	308.404	-2.046	10	0		DAAEMN
CCS(=O)(=O)NCCS(=O)(=O)N1CC[C@@H](N(C)C)C1	ZINC000408447791	263326174	/nfs/dbraw/zinc/32/61/74/263326174.db2.gz	IHUUIMQQBISZPG-SNVBAGLBSA-N	0	1	313.445	-1.109	10	0		DAAEMN
C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N(C)CC1CC(O)C1	ZINC000190208301	524305615	/nfs/dbraw/zinc/30/56/15/524305615.db2.gz	RYZAUCBJGCCDMO-IDKOKCKLSA-N	0	1	324.381	-1.060	10	0		DAAEMN
O=C(C1CN([C@H]2CCOC2)C1)N1C[C@@H](O)[C@H](n2ccnn2)C1	ZINC000898384472	662770958	/nfs/dbraw/zinc/77/09/58/662770958.db2.gz	SNVPXWKCADBBQK-YNEHKIRRSA-N	0	1	307.354	-1.257	10	0		DAAEMN
COCC[N@H+](C)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000701840394	954890517	/nfs/dbraw/zinc/89/05/17/954890517.db2.gz	WINAKOFWSCCELA-JTQLQIEISA-N	0	1	309.388	-1.052	10	0		DAAEMN
COCC[N@@H+](C)CCNS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000701840394	954890528	/nfs/dbraw/zinc/89/05/28/954890528.db2.gz	WINAKOFWSCCELA-JTQLQIEISA-N	0	1	309.388	-1.052	10	0		DAAEMN
CO[C@]1(C(=O)[O-])CC[N@H+](CCS(=O)(=O)CCC(N)=O)C1	ZINC000703748684	977186406	/nfs/dbraw/zinc/18/64/06/977186406.db2.gz	QRYBGMCJIMUEBM-LLVKDONJSA-N	0	1	308.356	-1.548	10	0		DAAEMN
CO[C@]1(C(=O)[O-])CC[N@@H+](CCS(=O)(=O)CCC(N)=O)C1	ZINC000703748684	977186410	/nfs/dbraw/zinc/18/64/10/977186410.db2.gz	QRYBGMCJIMUEBM-LLVKDONJSA-N	0	1	308.356	-1.548	10	0		DAAEMN
Nc1nc2c(ncn2CC[NH2+]CC[P@](=O)([O-])O)c(=O)[nH]1	ZINC000095580468	185381340	/nfs/dbraw/zinc/38/13/40/185381340.db2.gz	ZTILQVANOINXDE-UHFFFAOYSA-N	0	1	302.231	-1.531	10	0		DAAEMN
COC[C@H](N)C(=O)N1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000262171272	373333388	/nfs/dbraw/zinc/33/33/88/373333388.db2.gz	ASUJDANLSRXSFB-MNOVXSKESA-N	0	1	305.400	-1.013	10	0		DAAEMN
O=C(CN1CCC[C@H](Cn2cncn2)C1)N1CCNC(=O)C1	ZINC000105883459	194157794	/nfs/dbraw/zinc/15/77/94/194157794.db2.gz	LWDPEOZPRACDSH-LBPRGKRZSA-N	0	1	306.370	-1.052	10	0		DAAEMN
CN(C)CC(=O)N1Cc2cncn2[C@@H](CNS(C)(=O)=O)C1	ZINC000248042164	257110807	/nfs/dbraw/zinc/11/08/07/257110807.db2.gz	VVALRSRYWGUCNH-NSHDSACASA-N	0	1	315.399	-1.123	10	0		DAAEMN
C[C@@H](O)CN1CCN(C(=O)CN(C)S(C)(=O)=O)C[C@@H]1C	ZINC000408110778	409371620	/nfs/dbraw/zinc/37/16/20/409371620.db2.gz	VGNICXBVKOFQDY-WDEREUQCSA-N	0	1	307.416	-1.209	10	0		DAAEMN
C[C@@H](CN1CCOCC1)C(=O)N1CC[C@H](S(N)(=O)=O)C1	ZINC000408180857	409380780	/nfs/dbraw/zinc/38/07/80/409380780.db2.gz	WUKAKONUEMCCRZ-QWRGUYRKSA-N	0	1	305.400	-1.156	10	0		DAAEMN
C[C@@H](CN1CCOCC1)C(=O)N1CC[C@@H](S(N)(=O)=O)C1	ZINC000408180858	409381211	/nfs/dbraw/zinc/38/12/11/409381211.db2.gz	WUKAKONUEMCCRZ-WDEREUQCSA-N	0	1	305.400	-1.156	10	0		DAAEMN
CN(C)S(=O)(=O)CC(=O)N1CCO[C@H]2CC[N@@H+](C)C[C@@H]21	ZINC000408042233	263315601	/nfs/dbraw/zinc/31/56/01/263315601.db2.gz	QQZGTSHSGHHYNX-QWRGUYRKSA-N	0	1	305.400	-1.191	10	0		DAAEMN
CN(C)S(=O)(=O)CC(=O)N1CCO[C@H]2CCN(C)C[C@@H]21	ZINC000408042233	263315603	/nfs/dbraw/zinc/31/56/03/263315603.db2.gz	QQZGTSHSGHHYNX-QWRGUYRKSA-N	0	1	305.400	-1.191	10	0		DAAEMN
CO[C@@]1(C(=O)[O-])CC[N@H+](CCS(=O)(=O)CCC(N)=O)C1	ZINC000703748685	977185993	/nfs/dbraw/zinc/18/59/93/977185993.db2.gz	QRYBGMCJIMUEBM-NSHDSACASA-N	0	1	308.356	-1.548	10	0		DAAEMN
CO[C@@]1(C(=O)[O-])CC[N@@H+](CCS(=O)(=O)CCC(N)=O)C1	ZINC000703748685	977185999	/nfs/dbraw/zinc/18/59/99/977185999.db2.gz	QRYBGMCJIMUEBM-NSHDSACASA-N	0	1	308.356	-1.548	10	0		DAAEMN
O=C(NCCN1CCN(c2ncccn2)CC1)[C@H]1CNCCO1	ZINC000188276390	372779630	/nfs/dbraw/zinc/77/96/30/372779630.db2.gz	DVPCBBMFOQCEJA-CYBMUJFWSA-N	0	1	320.397	-1.297	10	0		DAAEMN
CN1CN([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2[nH]c(N)nc(=S)c21	ZINC000040540498	372796705	/nfs/dbraw/zinc/79/67/05/372796705.db2.gz	VAXBEGYAFJOXBG-GAWUUDPSSA-N	0	1	315.355	-1.626	10	0		DAAEMN
[NH3+][C@H](CC[NH2+][C@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000038863482	373316211	/nfs/dbraw/zinc/31/62/11/373316211.db2.gz	KRGPXXHMOXVMMM-HLTSFMKQSA-N	0	1	303.315	-1.620	10	0	in-vitro	DAAEMN
Cn1c(CN2CC[C@@H](N3CCOCC3)C2)cc(=O)n(C)c1=O	ZINC000173927842	373738413	/nfs/dbraw/zinc/73/84/13/373738413.db2.gz	LFUOMRCYJTVCTF-GFCCVEGCSA-N	0	1	308.382	-1.010	10	0		DAAEMN
O=c1[nH]c(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000022054619	182306892	/nfs/dbraw/zinc/30/68/92/182306892.db2.gz	NDSPCQCIHGSYAS-GFRUICAKSA-N	0	1	302.674	-1.616	10	0	in-vitro	DAAEMN
O=c1[nH]c(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000022054622	182306947	/nfs/dbraw/zinc/30/69/47/182306947.db2.gz	NDSPCQCIHGSYAS-FTWQFJAYSA-N	0	1	302.674	-1.616	10	0	in-vitro	DAAEMN
CCN1CCN(C(=O)[C@H](C)N2CCC[C@@](O)(C(N)=O)C2)CC1	ZINC000375500270	409646796	/nfs/dbraw/zinc/64/67/96/409646796.db2.gz	RXBMXYZVZRZHTG-WFASDCNBSA-N	0	1	312.414	-1.149	10	0		DAAEMN
Cn1c2ncn(CCN3C[C@@H](O)[C@H](O)C3)c2c(=O)n(C)c1=O	ZINC000408441543	263228736	/nfs/dbraw/zinc/22/87/36/263228736.db2.gz	IFMBVUXSHSMLFH-RKDXNWHRSA-N	0	1	309.326	-2.529	10	0		DAAEMN
CNS(=O)(=O)NCC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1	ZINC000407994627	263258136	/nfs/dbraw/zinc/25/81/36/263258136.db2.gz	DLVBFWNKUFLRTK-NXEZZACHSA-N	0	1	308.404	-2.046	10	0		DAAEMN
COC[C@@H](N)C(=O)N1CC[C@@H](S(=O)(=O)N2CCCC2)C1	ZINC000262171270	263273595	/nfs/dbraw/zinc/27/35/95/263273595.db2.gz	ASUJDANLSRXSFB-GHMZBOCLSA-N	0	1	305.400	-1.013	10	0		DAAEMN
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C[C@H](O)CN1CCN(C(=O)CN2CCCS2(=O)=O)C[C@@H]1C	ZINC000408110574	263324065	/nfs/dbraw/zinc/32/40/65/263324065.db2.gz	RWLYILQREXJBFS-RYUDHWBXSA-N	0	1	319.427	-1.065	10	0		DAAEMN
Cn1cc(S(=O)(=O)[N-][C@](C)(C[NH3+])C2CC2)c(=O)n(C)c1=O	ZINC000133766476	332141876	/nfs/dbraw/zinc/14/18/76/332141876.db2.gz	XCEWJILGYHMWCS-GFCCVEGCSA-N	0	1	316.383	-1.510	10	0		DAAEMN
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C[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21	ZINC000408042212	545671042	/nfs/dbraw/zinc/67/10/42/545671042.db2.gz	QEWHLHAXCJSADG-GARJFASQSA-N	0	1	305.400	-1.144	10	0		DAAEMN
C[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@H]2CCN(C)C[C@@H]21	ZINC000408042211	545671067	/nfs/dbraw/zinc/67/10/67/545671067.db2.gz	QEWHLHAXCJSADG-DCAQKATOSA-N	0	1	305.400	-1.144	10	0		DAAEMN
CCS(=O)(=O)NCC(=O)N1CCO[C@@H]2CC[N@@H+](C)C[C@H]21	ZINC000408045385	545675230	/nfs/dbraw/zinc/67/52/30/545675230.db2.gz	ZINJQHDMXRISOH-GHMZBOCLSA-N	0	1	305.400	-1.143	10	0		DAAEMN
CN(C)[C@@H]1CN(CC(=O)N2CCOCC2)C[C@@H]1n1ccnn1	ZINC000859752623	663913116	/nfs/dbraw/zinc/91/31/16/663913116.db2.gz	NZXDQXKGZRICRI-OLZOCXBDSA-N	0	1	308.386	-1.076	10	0		DAAEMN
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CCN1CCN(C(=O)[C@H](C)N2CCC[C@](O)(C(N)=O)C2)CC1	ZINC000375500269	409650708	/nfs/dbraw/zinc/65/07/08/409650708.db2.gz	RXBMXYZVZRZHTG-SWLSCSKDSA-N	0	1	312.414	-1.149	10	0		DAAEMN
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CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCO[C@@H]2CCN(C)C[C@H]21	ZINC000329188426	545658259	/nfs/dbraw/zinc/65/82/59/545658259.db2.gz	PKGDTICHASMZHF-REWJHTLYSA-N	0	1	311.382	-1.100	10	0		DAAEMN
CN1CCO[C@@H]2CN(c3nc4c([nH]3)n(C)c(=O)n(C)c4=O)C[C@@H]21	ZINC000894179391	662679142	/nfs/dbraw/zinc/67/91/42/662679142.db2.gz	VSDJQELETPDRMF-DTWKUNHWSA-N	0	1	320.353	-1.521	10	0		DAAEMN
COC(=O)CC[N@@H+](CCN1CCCS1(=O)=O)CC(=O)[O-]	ZINC000715711992	955115821	/nfs/dbraw/zinc/11/58/21/955115821.db2.gz	ZXFLWKQWJFVJLS-UHFFFAOYSA-N	0	1	308.356	-1.028	10	0		DAAEMN
CN1CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2[nH]c(N)nc(=S)c21	ZINC000028523086	373295355	/nfs/dbraw/zinc/29/53/55/373295355.db2.gz	VAXBEGYAFJOXBG-XJCFNFQFSA-N	0	1	315.355	-1.626	10	0		DAAEMN
N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000039834035	183022144	/nfs/dbraw/zinc/02/21/44/183022144.db2.gz	OZPDGESCTGGNAD-CIUDSAMLSA-N	0	1	320.346	-3.519	10	0		DAAEMN
COC(=O)CN1CCN(C(=O)[C@@H]2C[N@H+]3CCN2CCC3)CC1	ZINC000408322764	263283184	/nfs/dbraw/zinc/28/31/84/263283184.db2.gz	WAWMOARAIXLHBU-ZDUSSCGKSA-N	0	1	310.398	-1.307	10	0		DAAEMN
C[C@H](O)CN1CCN(C(=O)CN2CCN(C)C(=O)C2)C[C@@H]1C	ZINC000408229538	545682832	/nfs/dbraw/zinc/68/28/32/545682832.db2.gz	SXGUSZKCOIRSFZ-STQMWFEESA-N	0	1	312.414	-1.326	10	0		DAAEMN
CNS(=O)(=O)NCC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1	ZINC000407994629	545666934	/nfs/dbraw/zinc/66/69/34/545666934.db2.gz	DLVBFWNKUFLRTK-VHSXEESVSA-N	0	1	308.404	-2.046	10	0		DAAEMN
Cn1cc(S(=O)(=O)[N-][C@H]2CCCC[C@H]2[NH3+])c(=O)n(C)c1=O	ZINC000038050056	282667014	/nfs/dbraw/zinc/66/70/14/282667014.db2.gz	MRMIGDPZWOKTFT-BDAKNGLRSA-N	0	1	316.383	-1.368	10	0		DAAEMN
COC(=O)[C@H]1O[C@@H](Oc2[nH]c(=O)ncc2F)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000005115595	181204859	/nfs/dbraw/zinc/20/48/59/181204859.db2.gz	OEAJKPYORNFNEN-XOEVEMGQSA-N	0	1	320.229	-2.732	10	0		DAAEMN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C(=O)[O-])c2c1nc[nH+]c2N	ZINC000028460298	372788092	/nfs/dbraw/zinc/78/80/92/372788092.db2.gz	KFTHWKFWOTUZDL-CZTVAOSCSA-N	0	1	324.293	-1.287	10	0		DAAEMN
CC(=O)N[C@@H]1CCCN(S(=O)(=O)C[C@H]2CNCCO2)C1	ZINC000631913958	373438834	/nfs/dbraw/zinc/43/88/34/373438834.db2.gz	RHCRDLWDXIUTKJ-VXGBXAGGSA-N	0	1	305.400	-1.095	10	0		DAAEMN
Cn1c(CN2CC[C@H](N3CCOCC3)C2)cc(=O)n(C)c1=O	ZINC000173927830	373738082	/nfs/dbraw/zinc/73/80/82/373738082.db2.gz	LFUOMRCYJTVCTF-LBPRGKRZSA-N	0	1	308.382	-1.010	10	0		DAAEMN
O=C(CN1CCC[C@@H](Cn2cncn2)C1)N1CCNC(=O)C1	ZINC000105883458	194157368	/nfs/dbraw/zinc/15/73/68/194157368.db2.gz	LWDPEOZPRACDSH-GFCCVEGCSA-N	0	1	306.370	-1.052	10	0		DAAEMN
C[C@H](O)CN1CCN(C(=O)CN(C)S(C)(=O)=O)C[C@@H]1C	ZINC000408110777	409370347	/nfs/dbraw/zinc/37/03/47/409370347.db2.gz	VGNICXBVKOFQDY-QWRGUYRKSA-N	0	1	307.416	-1.209	10	0		DAAEMN
C[C@H](CN1CCOCC1)C(=O)N1CC[C@@H](S(N)(=O)=O)C1	ZINC000408180855	409381231	/nfs/dbraw/zinc/38/12/31/409381231.db2.gz	WUKAKONUEMCCRZ-GHMZBOCLSA-N	0	1	305.400	-1.156	10	0		DAAEMN
CCN1CCN(C(=O)[C@@H](C)N2CCC[C@](O)(C(N)=O)C2)CC1	ZINC000375500268	409647853	/nfs/dbraw/zinc/64/78/53/409647853.db2.gz	RXBMXYZVZRZHTG-IUODEOHRSA-N	0	1	312.414	-1.149	10	0		DAAEMN
CS(=O)(=O)NCC[N@H+]1CCC[C@](O)(C(=O)N2CCCC2)C1	ZINC000408046904	263256747	/nfs/dbraw/zinc/25/67/47/263256747.db2.gz	DVSISSZEDKRLCX-CYBMUJFWSA-N	0	1	319.427	-1.015	10	0		DAAEMN
CS(=O)(=O)NCCN1CCC[C@](O)(C(=O)N2CCCC2)C1	ZINC000408046904	263256751	/nfs/dbraw/zinc/25/67/51/263256751.db2.gz	DVSISSZEDKRLCX-CYBMUJFWSA-N	0	1	319.427	-1.015	10	0		DAAEMN
CS(=O)(=O)NCCN1CCC[C@@](O)(C(=O)N2CCCC2)C1	ZINC000408046906	263310053	/nfs/dbraw/zinc/31/00/53/263310053.db2.gz	DVSISSZEDKRLCX-ZDUSSCGKSA-N	0	1	319.427	-1.015	10	0		DAAEMN
C[C@H](CO)[N@H+]1CCCN(C(=O)CN2C(=O)CN(C)C2=O)CC1	ZINC000369407770	263326275	/nfs/dbraw/zinc/32/62/75/263326275.db2.gz	IIVDEMRJPFYOGM-LLVKDONJSA-N	0	1	312.370	-1.205	10	0		DAAEMN
Cn1cc(S(=O)(=O)[N-][C@H]2CCCC[C@@H]2[NH3+])c(=O)n(C)c1=O	ZINC000038050054	279346523	/nfs/dbraw/zinc/34/65/23/279346523.db2.gz	MRMIGDPZWOKTFT-IUCAKERBSA-N	0	1	316.383	-1.368	10	0		DAAEMN
CN(C)S(=O)(=O)CC(=O)N1CCO[C@H]2CCN(C)C[C@H]21	ZINC000408042232	545671675	/nfs/dbraw/zinc/67/16/75/545671675.db2.gz	QQZGTSHSGHHYNX-MNOVXSKESA-N	0	1	305.400	-1.191	10	0		DAAEMN
C[C@@H](O)CN1CCN(C(=O)CN2CCN(C)C(=O)C2)C[C@H]1C	ZINC000408229535	545683604	/nfs/dbraw/zinc/68/36/04/545683604.db2.gz	SXGUSZKCOIRSFZ-CHWSQXEVSA-N	0	1	312.414	-1.326	10	0		DAAEMN
O=C(C1CN([C@@H]2CCOC2)C1)N1C[C@@H](O)[C@H](n2ccnn2)C1	ZINC000898384469	662770663	/nfs/dbraw/zinc/77/06/63/662770663.db2.gz	SNVPXWKCADBBQK-JHJVBQTASA-N	0	1	307.354	-1.257	10	0		DAAEMN