smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ncnc(N2CCN(C(=O)[C@H](N)Cc3ccc(Cl)cc3)CC2)c1Cl	ZINC000103238978	136190908	/nfs/dbraw/zinc/19/09/08/136190908.db2.gz	SSFWFZBIPWHUFP-CYBMUJFWSA-N	0	3	395.294	1.584	1	0		GDAFHN
CN(C)CCN1C(=O)CC[C@H](N2C(=O)c3ccc4ccccc4c3C2=O)C1=O	ZINC000049111847	205127243	/nfs/dbraw/zinc/12/72/43/205127243.db2.gz	NRRIFMPGFBRLCG-INIZCTEOSA-N	0	3	379.416	1.515	1	0		GDAFHN
CN[C@@H](C)C(=O)N[C@H]1CCCN([C@@H](C)C(=O)Nc2ccc3ccccc3c2)C1=O	ZINC000064645802	205192567	/nfs/dbraw/zinc/19/25/67/205192567.db2.gz	TZSLNDLHJXLCDV-DOXZYTNZSA-N	0	3	396.491	1.882	1	0		GDAFHN
CC[C@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32	ZINC000085490111	291107648	/nfs/dbraw/zinc/10/76/48/291107648.db2.gz	HVBGZKVTJLINJW-YGFCNAKASA-N	0	3	384.476	1.062	1	0	biogenic,in-vitro	GDAFHN
Cn1cc(-c2cnn3c2nc([C@H]2CNCCS2)c(Br)c3N)cn1	ZINC000060329718	205179451	/nfs/dbraw/zinc/17/94/51/205179451.db2.gz	MGCHCKUUSGHSES-SNVBAGLBSA-N	0	3	394.302	1.852	1	0		GDAFHN
CN(CCN1CCc2ccccc2C1)c1nc2nonc2nc1N1CCOCC1	ZINC000012072436	221146138	/nfs/dbraw/zinc/14/61/38/221146138.db2.gz	LDOLVWRKTRVDJU-UHFFFAOYSA-N	0	3	395.467	1.344	1	0		GDAFHN
CC(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1	ZINC000059201496	205177995	/nfs/dbraw/zinc/17/79/95/205177995.db2.gz	BZRZRUVRSNGCQS-BHYGNILZSA-N	0	3	375.469	1.209	1	0		GDAFHN
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5(N)CC5)nc4)cc3OC[C@@H]12	ZINC000073196836	205355238	/nfs/dbraw/zinc/35/52/38/205355238.db2.gz	AJEVRRJYXPXVLD-WMZOPIPTSA-N	0	3	394.431	1.919	1	0		GDAFHN
CN(C)C(=O)[C@@H]1SCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F	ZINC000066074886	205240016	/nfs/dbraw/zinc/24/00/16/205240016.db2.gz	GTOGOFVGSZGCHB-HWPZZCPQSA-N	0	3	375.416	1.354	1	0		GDAFHN
O=S(=O)(c1cccc2nonc21)n1ccc2ncc(N3CCNCC3)cc21	ZINC000043019550	132415258	/nfs/dbraw/zinc/41/52/58/132415258.db2.gz	ALSKTUUSXXIMPF-UHFFFAOYSA-N	0	3	384.421	1.219	1	0		GDAFHN
NC(=[NH2+])c1ccc([O-])c(OCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1	ZINC000026380503	581101564	/nfs/dbraw/zinc/10/15/64/581101564.db2.gz	JUEBXTMZTWBXDU-UHFFFAOYSA-N	0	3	382.420	1.930	1	0		GDAFHN
Oc1cccc(-c2cn3c(N4CCNCC4)cnc3c(N3CCOCC3)n2)c1	ZINC000073295982	136171491	/nfs/dbraw/zinc/17/14/91/136171491.db2.gz	USXOIAOCDRONET-UHFFFAOYSA-N	0	3	380.452	1.348	1	0		GDAFHN
Cc1c2cc(S(=O)(=O)N3CCCC3)ccc2oc1C(=O)NCCN(C)C	ZINC000002459970	203945576	/nfs/dbraw/zinc/94/55/76/203945576.db2.gz	OQNBEWLAFSCVIN-UHFFFAOYSA-N	0	3	379.482	1.817	3	0		GDAFHN
CC(=O)N1C[C@@H](Oc2ccccn2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1	ZINC000049114477	205127270	/nfs/dbraw/zinc/12/72/70/205127270.db2.gz	AIJVNDQEJSKHQU-RBUKOAKNSA-N	0	3	386.496	1.537	1	0		GDAFHN
CNCC(=O)NCc1cccc(-c2cc3c(nc(NC)c4ncn(C)c34)[nH]2)n1	ZINC000073142079	205355867	/nfs/dbraw/zinc/35/58/67/205355867.db2.gz	SHCYCYSXWVGWBG-UHFFFAOYSA-N	0	3	378.440	1.389	1	0		GDAFHN
Cn1cc2c(n1)nc([N-]C(=O)NC1CC[NH2+]CC1)n1nc(-c3ccco3)nc21	ZINC000084689734	205398606	/nfs/dbraw/zinc/39/86/06/205398606.db2.gz	QLHXAPRRXSENQQ-UHFFFAOYSA-N	0	3	381.400	1.145	1	0		GDAFHN
CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccncc4)n[nH]c3C2(C)C)CC1	ZINC000071315854	222180203	/nfs/dbraw/zinc/18/02/03/222180203.db2.gz	GQDHKYZSKSDSNQ-UHFFFAOYSA-N	0	3	382.468	1.976	1	0		GDAFHN
COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21	ZINC000004238419	204034227	/nfs/dbraw/zinc/03/42/27/204034227.db2.gz	SBZHUGLIJXRCDH-UHFFFAOYSA-N	0	3	394.479	1.028	1	0		GDAFHN
Cn1c2nc(N)c(CN)c(-c3cc(Cl)ccc3Cl)c2c(=O)n(C)c1=O	ZINC000035967441	205000070	/nfs/dbraw/zinc/00/00/70/205000070.db2.gz	PVBIBWAMBOYUKT-UHFFFAOYSA-N	0	3	380.235	1.647	1	0		GDAFHN
O=C(c1ccnc(-n2cnnn2)c1)N1CCC[C@@H](N2CCc3ccccc3C2)C1	ZINC000039379990	205040713	/nfs/dbraw/zinc/04/07/13/205040713.db2.gz	NMBJNUDFQWSFKB-LJQANCHMSA-N	0	3	389.463	1.720	1	0		GDAFHN
N[C@H](Cc1ccc(F)cc1)C(=O)N1CCN(c2ncnc3ccccc32)CC1	ZINC000064549300	136156966	/nfs/dbraw/zinc/15/69/66/136156966.db2.gz	DNEJCIZFNVTEHA-GOSISDBHSA-N	0	3	379.439	1.988	1	0		GDAFHN
COc1cc2c(cc1O)[C@@H]1[C@H]3C(=CCC(=O)N23)[C@H]2C[C@@]13CCN3C/C2=C/CO	ZINC000103582014	291110141	/nfs/dbraw/zinc/11/01/41/291110141.db2.gz	COPZUYPRDIGNPJ-IPDXJSIVSA-N	0	3	380.444	1.926	1	0	biogenic,in-vitro	GDAFHN
CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21	ZINC000003940122	204022221	/nfs/dbraw/zinc/02/22/21/204022221.db2.gz	PDKMPCTWJJRYEQ-OWCLPIDISA-N	0	3	399.557	1.008	1	0		GDAFHN
CCN1CCC[C@H]1CNC(=O)c1cc(NS(N)(=O)=O)c(Cl)cc1OC	ZINC000033857367	206303984	/nfs/dbraw/zinc/30/39/84/206303984.db2.gz	GHLVSRMYLMVGKV-JTQLQIEISA-N	0	3	390.893	1.178	1	0		GDAFHN
Cc1c[nH]c(CN(C)Cc2cccc(OC[C@@H](O)CN3CCC(O)CC3)c2)n1	ZINC000015068605	208036112	/nfs/dbraw/zinc/03/61/12/208036112.db2.gz	UPWLPKNJFFGSJL-IBGZPJMESA-N	0	3	388.512	1.547	1	0		GDAFHN
COc1ccc2c(c1O)N1C(=O)CC=C3[C@@H]1[C@@]21CCN2C/C(=C\CO)[C@@H]3C[C@H]21	ZINC000085508683	291110697	/nfs/dbraw/zinc/11/06/97/291110697.db2.gz	TWBWZRACZFMPHW-AOWAEJABSA-N	0	3	380.444	1.710	1	0	biogenic,in-vitro	GDAFHN
CCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@H](C)C2	ZINC000003789397	206292733	/nfs/dbraw/zinc/29/27/33/206292733.db2.gz	ITVVMWXAZTUXIL-HIFRSBDPSA-N	0	3	395.525	1.652	1	0	investigational	GDAFHN
CCCCNC(=O)NCCNC[C@H](O)COc1ccc(-c2nc(C)c[nH]2)cc1	ZINC000026019727	207308699	/nfs/dbraw/zinc/30/86/99/207308699.db2.gz	LTSPETXJLSXLKS-KRWDZBQOSA-N	0	3	389.500	1.814	1	0		GDAFHN
COc1ccc2c3c1O[C@H]1C(=O)C[C@H](SCCO)[C@@H]4[C@@H](C2)N(C)CC[C@]314	ZINC000027768116	207329621	/nfs/dbraw/zinc/32/96/21/207329621.db2.gz	NMFQLKQRGIBSRD-VSTVJLMKSA-N	0	3	375.490	1.637	1	0		GDAFHN
CO[C@]12C[C@H](O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5	ZINC000028824089	207350120	/nfs/dbraw/zinc/35/01/20/207350120.db2.gz	ILSVNVUECQFENV-LVQFCXJQSA-N	0	3	387.476	1.188	1	0		GDAFHN
O=C(CN1CCN(C2CCCC2)CC1)N1CCc2c3ccccc3c(=O)[nH]c2C1	ZINC000026502570	207315344	/nfs/dbraw/zinc/31/53/44/207315344.db2.gz	KEGCUSHZSAFYNP-UHFFFAOYSA-N	0	3	394.519	1.973	1	0		GDAFHN
CN1CCC(Nc2ccc3ncc(-c4cnn(-c5ncccn5)c4)n3n2)CC1	ZINC000096937463	208331120	/nfs/dbraw/zinc/33/11/20/208331120.db2.gz	CVNIKERQUWLOLF-UHFFFAOYSA-N	0	3	375.440	1.878	1	0		GDAFHN
CC(=O)N1c2ccccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OC[C@H]2[C@H]13	ZINC000014611877	291106681	/nfs/dbraw/zinc/10/66/81/291106681.db2.gz	BCWMOGHIDAOVSN-YIULJTKISA-N	0	3	380.444	1.841	1	0	biogenic,in-vitro	GDAFHN
CN(C)CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]	ZINC000028649566	207346094	/nfs/dbraw/zinc/34/60/94/207346094.db2.gz	JRSDGXOHBLGEPF-UHFFFAOYSA-N	0	3	399.192	1.061	1	0		GDAFHN
CC(C)N1CC2(CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)OC1=O	ZINC000028761339	207348323	/nfs/dbraw/zinc/34/83/23/207348323.db2.gz	AEEKDQDRCGMGMV-CRAIPNDOSA-N	0	3	376.453	1.883	1	0		GDAFHN
CC(C)([C@@H](O)C(=O)N1CC[C@H]1C(=O)NCc1cc(Cl)ccc1CN)C1CC1	ZINC000028363758	207340379	/nfs/dbraw/zinc/34/03/79/207340379.db2.gz	XYVFQNRKUZAICD-IRXDYDNUSA-N	0	3	393.915	1.813	1	0		GDAFHN
CO[C@]12C[C@@H](O)[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5	ZINC000028824086	207350223	/nfs/dbraw/zinc/35/02/23/207350223.db2.gz	ILSVNVUECQFENV-KCCYETIFSA-N	0	3	387.476	1.188	1	0		GDAFHN
CS(=O)(=O)Nc1ccc(C(=O)NC[C@H]2CN(c3ccccc3)CCN2)cc1	ZINC000049925428	136177594	/nfs/dbraw/zinc/17/75/94/136177594.db2.gz	GIUNEOHGDSNUIQ-KRWDZBQOSA-N	0	3	388.493	1.266	1	0		GDAFHN
c1ccc2c(c1)CC(Oc1nc(Nc3ccncc3)nc(N3CCNCC3)n1)C2	ZINC000045318052	581092285	/nfs/dbraw/zinc/09/22/85/581092285.db2.gz	CBZPYDUOYXRYPL-UHFFFAOYSA-N	0	3	389.463	1.966	1	0		GDAFHN
CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C	ZINC000013863374	207003196	/nfs/dbraw/zinc/00/31/96/207003196.db2.gz	CVBFXYSQQQVPOA-UGKGYDQZSA-N	0	3	395.503	1.968	1	0		GDAFHN
CCCNc1nc(NCCC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1	ZINC000028474651	207342742	/nfs/dbraw/zinc/34/27/42/207342742.db2.gz	QTLGZLOQBCFENA-UHFFFAOYSA-N	0	3	393.517	1.817	1	0		GDAFHN
CCNCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CNCC)ccc1-2	ZINC000096938159	208332081	/nfs/dbraw/zinc/33/20/81/208332081.db2.gz	KHXCNSLDHBLAQA-UHFFFAOYSA-N	0	3	380.448	1.994	1	0		GDAFHN
CO[C@@H](C)C(=O)N(c1ccccc1F)[C@@H]1CCN(CCn2cnnn2)C[C@@H]1C	ZINC000026735408	207317870	/nfs/dbraw/zinc/31/78/70/207317870.db2.gz	FPQXZQSIKHLDSD-YQQAZPJKSA-N	0	3	390.463	1.591	1	0		GDAFHN
CN(C[C@H]1N[C@@H](CO)[C@H]1c1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O	ZINC000095605762	222359311	/nfs/dbraw/zinc/35/93/11/222359311.db2.gz	ZWXZZZOBIWDWQF-QYZOEREBSA-N	0	3	378.469	1.800	1	0		GDAFHN
COC1=C2CN(C)CC[C@]34c5ccccc5N5C(=O)C[C@H](OC1)[C@@H]([C@H]53)[C@H]2CC4=O	ZINC000095552818	208233187	/nfs/dbraw/zinc/23/31/87/208233187.db2.gz	FAXARKVDBXPYHL-LZZFVXCTSA-N	0	3	394.471	1.883	1	0		GDAFHN
COc1ccc2c3c1O[C@H]1C(=O)C[C@H](SCCO)[C@H]4[C@@H](C2)N(C)CC[C@]314	ZINC000027768109	207330756	/nfs/dbraw/zinc/33/07/56/207330756.db2.gz	NMFQLKQRGIBSRD-MVHDURJCSA-N	0	3	375.490	1.637	1	0		GDAFHN
O=C(NCCN1CCCC1)c1ccc2c(c1)[nH]c(=O)n(-c1ccc(F)cc1)c2=O	ZINC000028641695	207347076	/nfs/dbraw/zinc/34/70/76/207347076.db2.gz	VYUFWGALOHHAJB-UHFFFAOYSA-N	0	3	396.422	1.644	1	0		GDAFHN
CCN1CCC[C@@H]1CNC(=O)c1cc(NS(N)(=O)=O)c(Cl)cc1OC	ZINC000033857365	206303824	/nfs/dbraw/zinc/30/38/24/206303824.db2.gz	GHLVSRMYLMVGKV-SNVBAGLBSA-N	0	3	390.893	1.178	1	0		GDAFHN
COc1cc2c(cc1OC)C(=O)C[C@H](CN1CCC3(CC1)NC(=O)NC3=O)C2	ZINC000028701610	207346205	/nfs/dbraw/zinc/34/62/05/207346205.db2.gz	ATMAKKAURSMUQF-GFCCVEGCSA-N	0	3	387.436	1.963	1	0		GDAFHN
O=C1NC(=O)C(c2cnc3cccnn32)=C1c1cn2c3c1cccc3CNCC2	ZINC000028132855	207335537	/nfs/dbraw/zinc/33/55/37/207335537.db2.gz	OLKIZDOBETVOFT-UHFFFAOYSA-N	0	3	384.399	1.354	1	0		GDAFHN
CO[C@]12C[C@@H](O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5	ZINC000028824088	207349222	/nfs/dbraw/zinc/34/92/22/207349222.db2.gz	ILSVNVUECQFENV-GSEANYBWSA-N	0	3	387.476	1.188	1	0		GDAFHN
CNCCNC(=[NH2+])N1C=CC[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@H](O)C[C@]32[C@H](C)CC1	ZINC000103524966	291108449	/nfs/dbraw/zinc/10/84/49/291108449.db2.gz	HQGNFGXIGGFQAV-YILCHJNUSA-N	0	3	388.512	1.518	1	0	biogenic,in-vitro	GDAFHN
O=c1cc(CCn2cccn2)nc(-c2ccccc2C[N@H+]2CCC[C@@H](O)C2)[n-]1	ZINC000023379776	206251054	/nfs/dbraw/zinc/25/10/54/206251054.db2.gz	JDYUPLHWMBMFDY-GOSISDBHSA-N	0	3	379.464	1.833	1	0		GDAFHN
O=c1cc(CCn2cccn2)nc(-c2ccccc2C[N@@H+]2CCC[C@@H](O)C2)[n-]1	ZINC000023379776	206251059	/nfs/dbraw/zinc/25/10/59/206251059.db2.gz	JDYUPLHWMBMFDY-GOSISDBHSA-N	0	3	379.464	1.833	1	0		GDAFHN
CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@@H]12	ZINC000013829385	207001584	/nfs/dbraw/zinc/00/15/84/207001584.db2.gz	NDNKNUMSTIMSHQ-APOYKGIESA-N	0	3	397.541	1.072	1	0		GDAFHN
COC(=O)[C@]12CC[C@]34CCCN5C[C@H](C(=O)C3)[C@@]1(c1ccc3c(c1N2)OCO3)[C@@H]54	ZINC000095913680	291108880	/nfs/dbraw/zinc/10/88/80/291108880.db2.gz	HJIKLBGXTXSUFC-KVCGMVBWSA-N	0	3	396.443	1.838	1	0	biogenic,in-vitro	GDAFHN
O=C(Cn1c(=O)[nH]c2ccsc2c1=O)N1CCN(C2CCCCC2)CC1	ZINC000020116659	210318426	/nfs/dbraw/zinc/31/84/26/210318426.db2.gz	RHURJNOSICBZLA-UHFFFAOYSA-N	0	3	376.482	1.228	1	0		GDAFHN
CCCC[C@H](CN([O-])C=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccccc1	ZINC000013530569	210065557	/nfs/dbraw/zinc/06/55/57/210065557.db2.gz	YKSIUQZREKHXCH-AEFFLSMTSA-N	0	3	392.500	1.893	1	0		GDAFHN
Cn1cc2c(n1)nc(NC(=O)NC1CCN(C)CC1)n1nc(-c3ccco3)nc21	ZINC000084688252	211173642	/nfs/dbraw/zinc/17/36/42/211173642.db2.gz	WOZSWFRDVYBRCX-UHFFFAOYSA-N	0	3	395.427	1.487	1	0		GDAFHN
CS(=O)(=O)Nc1ccc(C(=O)NC[C@@H]2CN(c3ccccc3)CCN2)cc1	ZINC000049925427	136177630	/nfs/dbraw/zinc/17/76/30/136177630.db2.gz	GIUNEOHGDSNUIQ-QGZVFWFLSA-N	0	3	388.493	1.266	1	0		GDAFHN
Oc1ccc2c3c1O[C@H]1c4ncncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	ZINC000013800208	210092112	/nfs/dbraw/zinc/09/21/12/210092112.db2.gz	XAVIRADGRBNXAW-YPVJZLTNSA-N	0	3	377.444	1.881	1	0		GDAFHN
[NH3+]CCCC[C@@H]1NC(=O)[C@@H](CN([O-])C=O)CCCCCCCCCNC1=O	ZINC000013583412	210070746	/nfs/dbraw/zinc/07/07/46/210070746.db2.gz	DNHWNIOCMHECBY-SJORKVTESA-N	0	3	384.521	1.315	1	0		GDAFHN
Cn1c2nc(N)c(CN)c(-c3cccc(Cl)c3Cl)c2c(=O)n(C)c1=O	ZINC000095573700	211278235	/nfs/dbraw/zinc/27/82/35/211278235.db2.gz	IEECBPIXCYEOMZ-UHFFFAOYSA-N	0	3	380.235	1.647	1	0		GDAFHN
CCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc2c1O[C@@H](C)C2	ZINC000002010543	209230161	/nfs/dbraw/zinc/23/01/61/209230161.db2.gz	ITVVMWXAZTUXIL-DZGCQCFKSA-N	0	3	395.525	1.652	1	0	investigational	GDAFHN
CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C	ZINC000014951862	581093897	/nfs/dbraw/zinc/09/38/97/581093897.db2.gz	QLSCFXXQNWFPJE-BZSNNMDCSA-N	0	3	388.512	1.172	1	0		GDAFHN
COc1ccc(CNCCCSC)c(OC[C@H](O)CN2CCN(C)CC2)c1	ZINC000023359686	209176162	/nfs/dbraw/zinc/17/61/62/209176162.db2.gz	SYTVVYZCBPPYHV-GOSISDBHSA-N	0	3	397.585	1.525	1	0		GDAFHN
CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O	ZINC000013765455	210090086	/nfs/dbraw/zinc/09/00/86/210090086.db2.gz	OPHUJOIWOCVSQQ-PMACEKPBSA-N	0	3	381.476	1.578	1	0		GDAFHN
Cn1cc2c(n1)nc([N-]C(=O)Nc1cccc[n+]1C)n1nc(-c3ccco3)nc21	ZINC000013683590	210080241	/nfs/dbraw/zinc/08/02/41/210080241.db2.gz	RJZANJTXSVXNQH-UHFFFAOYSA-O	0	3	390.387	1.740	1	0		GDAFHN
Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCNCC3)c2)cc1	ZINC000013494010	210066002	/nfs/dbraw/zinc/06/60/02/210066002.db2.gz	KSMWSYNAJGWNMR-UHFFFAOYSA-N	0	3	397.298	1.669	1	0		GDAFHN
N[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCC1=O	ZINC000066080454	211000211	/nfs/dbraw/zinc/00/02/11/211000211.db2.gz	AHMISODBMDDBSB-HOCLYGCPSA-N	0	3	377.370	1.699	1	0		GDAFHN
O=C(O[C@H]1CN2CCC1CC2)[C@](O)(CN1CCSCC1)c1ccccc1	ZINC000013887353	210096410	/nfs/dbraw/zinc/09/64/10/210096410.db2.gz	WXWSHPPBDGXZGO-ICSRJNTNSA-N	0	3	376.522	1.560	1	0		GDAFHN
COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4nccnc4c3=O)C[C@@H]21	ZINC000013863027	210095845	/nfs/dbraw/zinc/09/58/45/210095845.db2.gz	HTYVDYLLKXEKSL-XJKSGUPXSA-N	0	3	393.447	1.563	1	0		GDAFHN
Cc1c[nH]c(CN(C)Cc2cccc(OC[C@H](O)CN3CCC(O)CC3)c2)n1	ZINC000015068607	211126884	/nfs/dbraw/zinc/12/68/84/211126884.db2.gz	UPWLPKNJFFGSJL-LJQANCHMSA-N	0	3	388.512	1.547	1	0		GDAFHN
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccnc(N3CCNCC3)c2)n1	ZINC000072123589	211071493	/nfs/dbraw/zinc/07/14/93/211071493.db2.gz	IXGIDKKCSASRGG-UHFFFAOYSA-N	0	3	375.440	1.976	1	0		GDAFHN
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1	ZINC000014951816	210130813	/nfs/dbraw/zinc/13/08/13/210130813.db2.gz	UETWNTWJPLMFAF-XIRDDKMYSA-N	0	3	380.533	1.162	1	0		GDAFHN
CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O	ZINC000013765458	210090271	/nfs/dbraw/zinc/09/02/71/210090271.db2.gz	OPHUJOIWOCVSQQ-UXHICEINSA-N	0	3	381.476	1.578	1	0		GDAFHN
CCN1CCN(CC(=O)N(C)[C@@H]2CCCN(Cc3ccccc3F)C2)CC1	ZINC000020908761	210368182	/nfs/dbraw/zinc/36/81/82/210368182.db2.gz	NCNIDFNMINBXSD-LJQANCHMSA-N	0	3	376.520	1.886	1	0		GDAFHN
COCC[C@H]1C[C@H]2CN3CCc4c5ccccc5[nH]c4[C@](C(=O)NCCO)(C2)[C@H]13	ZINC000013522307	210065614	/nfs/dbraw/zinc/06/56/14/210065614.db2.gz	RPYHLEHPZWHJIE-RUHLTRSKSA-N	0	3	397.519	1.817	1	0	in-vivo	GDAFHN
Nc1ncnc2c([C@@H]3N[C@@H](CSc4ccc(F)cc4)[C@@H](O)[C@@H]3O)c[nH]c21	ZINC000101008180	211394032	/nfs/dbraw/zinc/39/40/32/211394032.db2.gz	LNOLKCZQSNFNCE-DDUYRFODSA-N	0	3	375.429	1.158	1	0		GDAFHN
CN[C@@H](C)C(=O)Nc1cccn(CC(=O)N[C@@H]2CCCc3ccccc32)c1=O	ZINC000064691485	222079064	/nfs/dbraw/zinc/07/90/64/222079064.db2.gz	FVHOVVQXHQIANM-WMLDXEAASA-N	0	3	382.464	1.589	1	0		GDAFHN
COc1cc2c(cc1O)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43	ZINC000070454075	291110463	/nfs/dbraw/zinc/11/04/63/291110463.db2.gz	ABWRSFGMUNFXLV-WGOLWFOJSA-N	0	3	380.444	1.807	1	0	biogenic,in-vitro	GDAFHN
COc1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN(C)CC[C@@]25C(=O)C[C@@H]4[C@@H]3[C@H]15	ZINC000085532628	291110683	/nfs/dbraw/zinc/11/06/83/291110683.db2.gz	LQPYDIAIUWQRDY-WRVAKAQNSA-N	0	3	394.471	1.918	1	0	biogenic,in-vitro	GDAFHN
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c12	ZINC000064528368	136156939	/nfs/dbraw/zinc/15/69/39/136156939.db2.gz	NROLMFHMWLAKRA-MRXNPFEDSA-N	0	3	382.443	1.624	1	0		GDAFHN
O=C1NC(=O)C(c2cnc3ccncn32)=C1c1cn2c3c1cccc3CNCC2	ZINC000028132335	221667963	/nfs/dbraw/zinc/66/79/63/221667963.db2.gz	ZZVXLHXOSHJZHB-UHFFFAOYSA-N	0	3	384.399	1.354	1	0		GDAFHN
Cn1cc(-c2cnn3c2nc([C@@H]2CNCCS2)c(Br)c3N)cn1	ZINC000060329717	222059161	/nfs/dbraw/zinc/05/91/61/222059161.db2.gz	MGCHCKUUSGHSES-JTQLQIEISA-N	0	3	394.302	1.852	1	0		GDAFHN
COc1cc2c(cc1O)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	ZINC000095912155	291110500	/nfs/dbraw/zinc/11/05/00/291110500.db2.gz	ABWRSFGMUNFXLV-QOQMYPBTSA-N	0	3	380.444	1.807	1	0	biogenic,in-vitro	GDAFHN
C/C=C/c1ccc([C@@H]2[C@@H](CO)N[C@@H]2CN(CC)C(=O)CN2CCOCC2)cc1	ZINC000095895839	222360426	/nfs/dbraw/zinc/36/04/26/222360426.db2.gz	NYIRBEWLHVXNKD-RESCKBETSA-N	0	3	387.524	1.317	1	0		GDAFHN
NC(=O)c1cccc2cn(-c3ccc(C(=O)NCCN4CCCC4)cc3)nc21	ZINC000045347720	581100545	/nfs/dbraw/zinc/10/05/45/581100545.db2.gz	JYIUENDUXWJYGO-UHFFFAOYSA-N	0	3	377.448	1.950	1	0		GDAFHN
CN(C)CCNc1ccc(Cn2c3cc(C(F)(F)F)nc(N)c3[nH]c2=O)cn1	ZINC000072125082	222209734	/nfs/dbraw/zinc/20/97/34/222209734.db2.gz	VJQJILGCYUBXMO-UHFFFAOYSA-N	0	3	395.389	1.742	1	0		GDAFHN
CC[C@]12C=CCN3CC[C@@]4(c5ccccc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32	ZINC000085490105	291107643	/nfs/dbraw/zinc/10/76/43/291107643.db2.gz	HVBGZKVTJLINJW-WJCRVXTFSA-N	0	3	384.476	1.062	1	0	biogenic,in-vitro	GDAFHN
CCN1CCN(CC(=O)N(C)[C@H]2CCCN(Cc3ccccc3F)C2)CC1	ZINC000020908764	221517651	/nfs/dbraw/zinc/51/76/51/221517651.db2.gz	NCNIDFNMINBXSD-IBGZPJMESA-N	0	3	376.520	1.886	1	0		GDAFHN
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1	ZINC000095579916	136182229	/nfs/dbraw/zinc/18/22/29/136182229.db2.gz	PITUAFPHQAKRKP-UHFFFAOYSA-N	0	3	382.468	1.767	1	0		GDAFHN
CCNC(=O)[C@@H]1[C@H]2N[C@H](Cn3c(=O)c(/C=C/c4ccccc4)ccc32)[C@H]1CO	ZINC000095880682	222361506	/nfs/dbraw/zinc/36/15/06/222361506.db2.gz	RTRULYBWBINIBE-SIYMSQDBSA-N	0	3	379.460	1.406	1	0		GDAFHN
C[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O	ZINC000040892672	581095553	/nfs/dbraw/zinc/09/55/53/581095553.db2.gz	UBVZCCQRCAEWCF-DKIMLUQUSA-N	0	3	386.496	1.068	1	0		GDAFHN
CC1(C)NC(=N)NC(=N)N1c1ccc(OCC(=O)N2CCCC2)c(Cl)c1	ZINC000016954716	212149289	/nfs/dbraw/zinc/14/92/89/212149289.db2.gz	HPZPJWILUHRQCU-UHFFFAOYSA-N	0	3	378.864	1.527	1	0		GDAFHN
N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc[nH]c32)CC1	ZINC000064549196	136156922	/nfs/dbraw/zinc/15/69/22/136156922.db2.gz	AXZWPTHKGPEBOZ-OAHLLOKOSA-N	0	3	384.871	1.830	1	0		GDAFHN
COc1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN(C)CC[C@@]25C(=O)C[C@H]4[C@@H]3[C@H]15	ZINC000085529984	291110661	/nfs/dbraw/zinc/11/06/61/291110661.db2.gz	LQPYDIAIUWQRDY-FUEMBBSISA-N	0	3	394.471	1.918	1	0	biogenic,in-vitro	GDAFHN
CC1(C)NC(=N)NC(=N)N1c1ccc(OCC(=O)N2CCCCC2)c(Cl)c1	ZINC000016955315	212149855	/nfs/dbraw/zinc/14/98/55/212149855.db2.gz	RKPPTLSQAMSQSK-UHFFFAOYSA-N	0	3	392.891	1.917	1	0		GDAFHN
Nc1ncnc(N2CCN(C(=O)[C@@H](N)Cc3ccc(Cl)cc3)CC2)c1Cl	ZINC000103238976	136190976	/nfs/dbraw/zinc/19/09/76/136190976.db2.gz	SSFWFZBIPWHUFP-ZDUSSCGKSA-N	0	3	395.294	1.584	1	0		GDAFHN
CN1CCN(c2ccc3nc(-c4c(N)c5ccncc5[nH]c4=O)[nH]c3c2)CC1	ZINC000000594202	212163691	/nfs/dbraw/zinc/16/36/91/212163691.db2.gz	CSGDFNSJHVTVHD-UHFFFAOYSA-N	0	3	375.436	1.800	1	0		GDAFHN
Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)C4Cc5ccccc5C4)CC3)c12	ZINC000064539254	136156865	/nfs/dbraw/zinc/15/68/65/136156865.db2.gz	ZKLRNDJLDZGUSJ-LJQANCHMSA-N	0	3	390.491	1.657	1	0		GDAFHN
CN(C)CCOc1ccc(Cn2c3cc(C(F)(F)F)nc(N)c3[nH]c2=O)cn1	ZINC000072125208	222208988	/nfs/dbraw/zinc/20/89/88/222208988.db2.gz	FCIITKQVFRCXQN-UHFFFAOYSA-N	0	3	396.373	1.709	1	0		GDAFHN
C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ncc(Br)cc2C1=O	ZINC000061922031	222064668	/nfs/dbraw/zinc/06/46/68/222064668.db2.gz	CQLZSIJUSXSSDU-GYSYKLTISA-N	0	3	386.290	1.626	3	0		GDAFHN
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cncc(N3CCNCC3)c2)n1	ZINC000072122815	222209243	/nfs/dbraw/zinc/20/92/43/222209243.db2.gz	ICCDFAGRWOXVCU-UHFFFAOYSA-N	0	3	375.440	1.976	1	0		GDAFHN
C/C=C/c1ccc([C@H]2[C@@H](CO)N[C@@H]2CN(CC)C(=O)CN2CCOCC2)cc1	ZINC000095895837	222361316	/nfs/dbraw/zinc/36/13/16/222361316.db2.gz	NYIRBEWLHVXNKD-FTTBZJOESA-N	0	3	387.524	1.317	1	0		GDAFHN