smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C=CC2C(=C1)Oc1cc(O)ccc1[C@@H]2c1ccccc1	ZINC000104972758	186036275	/nfs/dbraw/zinc/03/62/75/186036275.db2.gz	FXSRPTAPRMNVJN-DNVCBOLYSA-N	0	3	290.318	3.556	40	30		CHEBHN
CC(C)c1ccc(/C=C\C(=O)[C@H](C)CN(C)C)cc1	ZINC000005759132	170138004	/nfs/dbraw/zinc/13/80/04/170138004.db2.gz	HHSNYYOFPQILIZ-KOTGUFOOSA-N	0	3	259.393	3.590	40	30		CHEBHN
O/N=C1\CCC=CCC[C@@H]1N1CC[C@H]2CCCC[C@H]2C1	ZINC000257345381	327137444	/nfs/dbraw/zinc/13/74/44/327137444.db2.gz	UJVSNQMAKPILBN-AYHCIUFTSA-N	0	3	276.424	3.828	40	30		CHEBHN
CCCCCCCNC1CC(C)(C)CC(=O)C1=O	ZINC000101461204	528134295	/nfs/dbraw/zinc/13/42/95/528134295.db2.gz	JEIMIEWSZWMUJT-UHFFFAOYSA-N	0	3	253.386	3.705	40	30		CHEBHN
CCCCCCCNCc1ccnn1CC(C)C	ZINC000256053672	570351793	/nfs/dbraw/zinc/35/17/93/570351793.db2.gz	SIRGNUORDYRNDL-UHFFFAOYSA-N	0	3	251.418	3.599	40	30		CHEBHN
C[C@]1(C(=O)N2c3ccccc3C=CC2C#N)C[C@@H]2C=C[C@H]1C2	ZINC000001664351	567840235	/nfs/dbraw/zinc/84/02/35/567840235.db2.gz	AMWAJWADXUTYQD-DEWZPKMOSA-N	0	3	290.366	3.541	40	30		CHEBHN
O=C1CCCCC1=NNc1ccc(CN2CCCCC2)cc1	ZINC000000296439	567929305	/nfs/dbraw/zinc/92/93/05/567929305.db2.gz	GILTUMCHNNFUPK-LVZFUZTISA-N	0	3	299.418	3.584	40	30		CHEBHN
CCCCCCCCNCc1cnc(N2CCCC2)nc1	ZINC000103596717	570235686	/nfs/dbraw/zinc/23/56/86/570235686.db2.gz	QCWMOVNROCOOLC-UHFFFAOYSA-N	0	3	290.455	3.527	40	30		CHEBHN
C=C1CCC([N+](=O)[O-])[C@](C)(N=O)CC[C@H]2[C@H]1CC2(C)C	ZINC000005762442	170138022	/nfs/dbraw/zinc/13/80/22/170138022.db2.gz	IXMGPRFXGAEAOT-RMRHIDDWSA-N	0	3	280.368	3.949	40	30		CHEBHN
CCCCc1ccc(/N=C2/NC(=O)C(CC)S2)cc1	ZINC000006869033	170251473	/nfs/dbraw/zinc/25/14/73/170251473.db2.gz	WUVTYTHJJLSHBB-ZDUSSCGKSA-N	0	3	276.405	3.658	40	30		CHEBHN
CCCCCCCNCc1ccnn1[C@H](C)CC	ZINC000256050041	570351770	/nfs/dbraw/zinc/35/17/70/570351770.db2.gz	CKLURRDUZXYRQC-CQSZACIVSA-N	0	3	251.418	3.914	40	30		CHEBHN
O/N=C1\CCC=CCC[C@H]1N1CC[C@@H]2CCCC[C@H]2C1	ZINC000035193699	567856781	/nfs/dbraw/zinc/85/67/81/567856781.db2.gz	UJVSNQMAKPILBN-LHEABVBXSA-N	0	3	276.424	3.828	40	30		CHEBHN
O=C(Nc1cccc(Cl)c1)O/N=C/c1ccccc1O	ZINC000006414114	170199506	/nfs/dbraw/zinc/19/95/06/170199506.db2.gz	HQPNDRKVDMNAKJ-CXUHLZMHSA-N	0	3	290.706	3.628	40	30		CHEBHN
CC(=O)c1ccc(N=C[C@H]2CCCN3CCCC[C@@H]23)cc1	ZINC000017610765	260107963	/nfs/dbraw/zinc/10/79/63/260107963.db2.gz	DYTFFQPPMUHVOQ-FFOODNTGSA-N	0	3	284.403	3.856	40	30		CHEBHN
CCCCCCCCNC(=S)NCCN1CCCCC1	ZINC000017413970	519971899	/nfs/dbraw/zinc/97/18/99/519971899.db2.gz	ZKUBYEOCFYGKNL-UHFFFAOYSA-N	0	3	299.528	3.708	40	30		CHEBHN
CCN(CC)C(C)(C)C(=O)/C=C/c1ccc(C)cc1	ZINC000001607744	567839237	/nfs/dbraw/zinc/83/92/37/567839237.db2.gz	JFSIYPAYJMPDDN-OUKQBFOZSA-N	0	3	259.393	3.698	40	30		CHEBHN
C[C@@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	ZINC000001590715	567838987	/nfs/dbraw/zinc/83/89/87/567838987.db2.gz	BLEGJHCRFBVFAC-STUBTGCMSA-N	0	3	286.202	3.773	40	30		CHEBHN
CCCC[C@@H](CN(C)C)C(=O)/C=C/c1ccccc1	ZINC000001609886	567839218	/nfs/dbraw/zinc/83/92/18/567839218.db2.gz	PXNAVICRUUPTME-DBTPVHCXSA-N	0	3	259.393	3.637	40	30		CHEBHN
C[C@@]1(C(=O)N2c3ccccc3C=CC2C#N)C[C@@H]2C=C[C@H]1C2	ZINC000005046118	567859311	/nfs/dbraw/zinc/85/93/11/567859311.db2.gz	AMWAJWADXUTYQD-PSFFPDNBSA-N	0	3	290.366	3.541	40	30		CHEBHN
FC(F)(F)c1ccc2nccc(NCCS)c2c1	ZINC000036533617	567889438	/nfs/dbraw/zinc/88/94/38/567889438.db2.gz	UPMYNDOHXUCSEI-UHFFFAOYSA-N	0	3	272.295	3.595	40	30		CHEBHN
Cc1cccc(NC(=O)C(C#N)Cc2cccs2)c1C	ZINC000000419688	567929965	/nfs/dbraw/zinc/92/99/65/567929965.db2.gz	SWXXNXFGCOAKQZ-CYBMUJFWSA-N	0	3	284.384	3.686	40	30		CHEBHN
C=C1CCC([N+](=O)[O-])[C@](C)(N=O)CC[C@@H]2[C@H]1CC2(C)C	ZINC000005741646	170135859	/nfs/dbraw/zinc/13/58/59/170135859.db2.gz	IXMGPRFXGAEAOT-KYEXWDHISA-N	0	3	280.368	3.949	40	30		CHEBHN
CN(C)CC[C@](C#N)(c1ccccc1)C1CCCCC1	ZINC000006437089	170201480	/nfs/dbraw/zinc/20/14/80/170201480.db2.gz	AUGUQGGQAICRTG-SFHVURJKSA-N	0	3	270.420	3.980	40	30		CHEBHN
CCCCCCCNCc1cccc(OC)c1OC	ZINC000100126184	567912232	/nfs/dbraw/zinc/91/22/32/567912232.db2.gz	XWQHVBZAAJKCRH-UHFFFAOYSA-N	0	3	265.397	3.764	40	30		CHEBHN
C=CCNCc1ccc(OCc2ccccc2)c(OCC)c1	ZINC000008254619	567938708	/nfs/dbraw/zinc/93/87/08/567938708.db2.gz	QGSGJKZHULXHCM-UHFFFAOYSA-N	0	3	297.398	3.940	40	30		CHEBHN
C#CC1(O)C[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)C1	ZINC000073242967	566865094	/nfs/dbraw/zinc/86/50/94/566865094.db2.gz	PWVICUJDTDASAC-OALUTQOASA-N	0	3	291.394	3.559	40	30		CHEBHN
CC(C)c1ccc(/C=C/C(=O)[C@H](C)CN(C)C)cc1	ZINC000001607917	567839426	/nfs/dbraw/zinc/83/94/26/567839426.db2.gz	HHSNYYOFPQILIZ-BMGYJQCNSA-N	0	3	259.393	3.590	40	30		CHEBHN
CCN(CC)c1ccc(/C=N/N2CCCCCC2)cc1	ZINC000001730489	567842811	/nfs/dbraw/zinc/84/28/11/567842811.db2.gz	DBJDUPSNGKBPPH-OBGWFSINSA-N	0	3	273.424	3.743	40	30		CHEBHN
CN(C)C[C@@H]1CCC/C(=C/c2ccc(Cl)cc2)C1=O	ZINC000001855927	567843804	/nfs/dbraw/zinc/84/38/04/567843804.db2.gz	FJZAXHOHOIQEFL-ZVHGMHCTSA-N	0	3	277.795	3.654	40	30		CHEBHN
COc1ccc(C/N=C\c2ccc(N3CCCC3)o2)cc1	ZINC000408846828	567933009	/nfs/dbraw/zinc/93/30/09/567933009.db2.gz	SIJSWHNCKKWHJC-AQTBWJFISA-N	0	3	284.359	3.508	40	30		CHEBHN
C=C(C)C[C@H]1CC=C(Br)[C@@H](CC(=C)C)N1	ZINC000058824007	567956119	/nfs/dbraw/zinc/95/61/19/567956119.db2.gz	UDDMDHHEBSHOCE-DGCLKSJQSA-N	0	3	270.214	3.928	40	30		CHEBHN
CC(C)c1ccc(/C=C\C(=O)[C@@H](C)CN(C)C)cc1	ZINC000005759131	170138092	/nfs/dbraw/zinc/13/80/92/170138092.db2.gz	HHSNYYOFPQILIZ-MSKHEQNASA-N	0	3	259.393	3.590	40	30		CHEBHN
CCCCC[C@H](CN(C)C)C(=O)/C=C\c1ccc(O)cc1	ZINC000017063468	528270853	/nfs/dbraw/zinc/27/08/53/528270853.db2.gz	LHEPYVCSJWUBFY-IVOILVROSA-N	0	3	289.419	3.733	40	30		CHEBHN
C[C@@H](CN(C)C)C(=O)/C=C/c1c(Cl)cccc1Cl	ZINC000001610075	567839210	/nfs/dbraw/zinc/83/92/10/567839210.db2.gz	SNAZOQWTRMLCHO-JARNTUPDSA-N	0	3	286.202	3.773	40	30		CHEBHN
C[C@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1	ZINC000017142738	567874764	/nfs/dbraw/zinc/87/47/64/567874764.db2.gz	BLEGJHCRFBVFAC-ONRRBMGISA-N	0	3	286.202	3.773	40	30		CHEBHN
CN(C)C[C@@H]1CCC/C(=C\c2ccc(Cl)cc2)C1=O	ZINC000017255031	567875227	/nfs/dbraw/zinc/87/52/27/567875227.db2.gz	FJZAXHOHOIQEFL-UELRPHRMSA-N	0	3	277.795	3.654	40	30		CHEBHN
C=C(C)/C(=N\c1ccc(C(=O)OCC)cc1)NC(C)(C)C	ZINC000018067916	567876542	/nfs/dbraw/zinc/87/65/42/567876542.db2.gz	GBUGPEZTKAWKLE-UHFFFAOYSA-N	0	3	288.391	3.858	40	30		CHEBHN
Cc1cccc(NC(=O)C(C#N)Cc2cccs2)c1C	ZINC000004169076	567932583	/nfs/dbraw/zinc/93/25/83/567932583.db2.gz	SWXXNXFGCOAKQZ-ZDUSSCGKSA-N	0	3	284.384	3.686	40	30		CHEBHN
CCCCCCCNCc1ccc(OC)cc1OC	ZINC000102565699	185781273	/nfs/dbraw/zinc/78/12/73/185781273.db2.gz	NDUCFHJAUDLNRG-UHFFFAOYSA-N	0	3	265.397	3.764	40	30		CHEBHN
C(=N/OCc1ccccc1)\c1ccc(N2CCCC2)cc1	ZINC000009265453	170369521	/nfs/dbraw/zinc/36/95/21/170369521.db2.gz	UDFMBIRJNGCMTC-XMHGGMMESA-N	0	3	280.371	3.838	40	30		CHEBHN
O=C1CCCC2=C1[C@@H]1CCC[C@@](NCc3ccccc3)(C1)O2	ZINC000068564690	526968136	/nfs/dbraw/zinc/96/81/36/526968136.db2.gz	DROFMUVYDHRJJH-BEFAXECRSA-N	0	3	297.398	3.700	40	30		CHEBHN
CCCC[C@H](CN(C)C)C(=O)/C=C\c1ccccc1	ZINC000017175181	567875218	/nfs/dbraw/zinc/87/52/18/567875218.db2.gz	PXNAVICRUUPTME-BFFYNSAMSA-N	0	3	259.393	3.637	40	30		CHEBHN
O/N=C1\[C@H](N2CCC(Cc3ccccc3)CC2)[C@@H]2CC[C@H]1C2	ZINC000100971134	230392253	/nfs/dbraw/zinc/39/22/53/230392253.db2.gz	GIXGRJSQBBRWLF-QMMHUOSLSA-N	0	3	298.430	3.570	40	30		CHEBHN
O=C1C=CC2C(=C1)Oc1cc(O)ccc1[C@H]2c1ccccc1	ZINC000104972762	186036927	/nfs/dbraw/zinc/03/69/27/186036927.db2.gz	FXSRPTAPRMNVJN-KXBFYZLASA-N	0	3	290.318	3.556	40	30		CHEBHN
C=CCNCc1ccc(OCc2cccc(C)c2)c(OC)c1	ZINC000016349304	526664074	/nfs/dbraw/zinc/66/40/74/526664074.db2.gz	GNODOEXNQXHYNF-UHFFFAOYSA-N	0	3	297.398	3.858	40	30		CHEBHN
CN(CC[C@@H](C#N)c1ccccc1)Cc1ccccc1	ZINC000001578011	567838281	/nfs/dbraw/zinc/83/82/81/567838281.db2.gz	NTBFCNMJKKSDQW-SFHVURJKSA-N	0	3	264.372	3.816	40	30		CHEBHN
O=C1C=CC2C(=C1)Oc1cc(O)ccc1[C@@H]2c1ccccc1	ZINC000104972765	186036369	/nfs/dbraw/zinc/03/63/69/186036369.db2.gz	FXSRPTAPRMNVJN-HNAYVOBHSA-N	0	3	290.318	3.556	40	30		CHEBHN
CCCC/N=C(\NCCCC)OC1CCCCC1	ZINC000016989760	528021380	/nfs/dbraw/zinc/02/13/80/528021380.db2.gz	ZTNMYDVZISEXNA-UHFFFAOYSA-N	0	3	254.418	3.882	40	30		CHEBHN
CC(=O)c1ccc(N=C[C@@H]2CCCN3CCCC[C@H]23)cc1	ZINC000005632263	567859603	/nfs/dbraw/zinc/85/96/03/567859603.db2.gz	DYTFFQPPMUHVOQ-BQMBXONESA-N	0	3	284.403	3.856	40	30		CHEBHN
CCCCCCCCNCc1cnc(SC)nc1	ZINC000103595924	566956169	/nfs/dbraw/zinc/95/61/69/566956169.db2.gz	TYKADKMAMJFIAP-UHFFFAOYSA-N	0	3	267.442	3.649	40	30		CHEBHN
CCCCCCC[C@@H]1NCCc2cc(O)c(O)cc21	ZINC000100986629	567914305	/nfs/dbraw/zinc/91/43/05/567914305.db2.gz	SBEYAUFDMAKEHR-AWEZNQCLSA-N	0	3	263.381	3.645	40	30		CHEBHN
C=C(C)C[C@@H]1CC=C(Br)[C@H](CC(=C)C)N1	ZINC000058823995	567956167	/nfs/dbraw/zinc/95/61/67/567956167.db2.gz	UDDMDHHEBSHOCE-AAEUAGOBSA-N	0	3	270.214	3.928	40	30		CHEBHN
O/N=C1\CCC=CCC[C@@H]1N1CC[C@@H]2CCCC[C@@H]2C1	ZINC000017993387	570289574	/nfs/dbraw/zinc/28/95/74/570289574.db2.gz	UJVSNQMAKPILBN-UIDGGEMHSA-N	0	3	276.424	3.828	40	30		CHEBHN
C[C@@H](C#N)c1ccc(N2Cc3ccccc3CC2=N)cc1	ZINC000001797767	567843386	/nfs/dbraw/zinc/84/33/86/567843386.db2.gz	IYDTXRNOBGWNAF-ZDUSSCGKSA-N	0	3	275.355	3.854	40	30		CHEBHN
CN(C)CCC(=O)/C=C\c1ccc(Cl)c(Cl)c1	ZINC000017110164	567874892	/nfs/dbraw/zinc/87/48/92/567874892.db2.gz	XWQAAEJKXMTCSO-HYXAFXHYSA-N	0	3	272.175	3.527	40	30		CHEBHN
C[C@@H](CN(C)C)C(=O)/C=C\c1c(Cl)cccc1Cl	ZINC000017175242	567875311	/nfs/dbraw/zinc/87/53/11/567875311.db2.gz	SNAZOQWTRMLCHO-DMEOUFDRSA-N	0	3	286.202	3.773	40	30		CHEBHN
C[C@H](CN(C)C)C(=O)/C=C/c1c(Cl)cccc1Cl	ZINC000001610077	567839367	/nfs/dbraw/zinc/83/93/67/567839367.db2.gz	SNAZOQWTRMLCHO-QROSGCPLSA-N	0	3	286.202	3.773	40	30		CHEBHN
CCCCCCCNCc1ccnn1[C@@H](C)CC	ZINC000256050040	570351775	/nfs/dbraw/zinc/35/17/75/570351775.db2.gz	CKLURRDUZXYRQC-AWEZNQCLSA-N	0	3	251.418	3.914	40	30		CHEBHN
C[C@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	ZINC000001590717	567838878	/nfs/dbraw/zinc/83/88/78/567838878.db2.gz	BLEGJHCRFBVFAC-BREXMAIKSA-N	0	3	286.202	3.773	40	30		CHEBHN
C[C@H](CN(C)C)C(=O)/C=C\c1c(Cl)cccc1Cl	ZINC000017175243	567875411	/nfs/dbraw/zinc/87/54/11/567875411.db2.gz	SNAZOQWTRMLCHO-GQYWMQPJSA-N	0	3	286.202	3.773	40	30		CHEBHN
CS/C(=N\Cc1ccccc1)NCc1ccccc1	ZINC000005515280	260018411	/nfs/dbraw/zinc/01/84/11/260018411.db2.gz	FNOSYEMGBYKGBY-UHFFFAOYSA-N	0	3	270.401	3.695	40	30		CHEBHN
CN(C)CC[C@@](C#N)(c1ccccc1)C1CCCCC1	ZINC000001675319	567841104	/nfs/dbraw/zinc/84/11/04/567841104.db2.gz	AUGUQGGQAICRTG-GOSISDBHSA-N	0	3	270.420	3.980	40	30		CHEBHN
CCCCCCCCN1CCC[C@H](OC(=O)N(C)C)C1	ZINC000001731649	567842771	/nfs/dbraw/zinc/84/27/71/567842771.db2.gz	NHEVZFMLIVBNSM-HNNXBMFYSA-N	0	3	284.444	3.510	40	30		CHEBHN
CCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccccc1	ZINC000017175180	567875258	/nfs/dbraw/zinc/87/52/58/567875258.db2.gz	PXNAVICRUUPTME-AHKFDXCISA-N	0	3	259.393	3.637	40	30		CHEBHN
CCN(CC)CC#CC[C@](O)(c1ccccc1)C(C)(C)C	ZINC000096194466	567892751	/nfs/dbraw/zinc/89/27/51/567892751.db2.gz	GITYNLRQGASHPU-IBGZPJMESA-N	0	3	287.447	3.656	40	30		CHEBHN
CCCCCCCCCN1CCC[C@H](OC(=O)N(C)C)C1	ZINC000104155332	567916159	/nfs/dbraw/zinc/91/61/59/567916159.db2.gz	ZNCYJFRQUZFOMH-INIZCTEOSA-N	0	3	298.471	3.900	40	30		CHEBHN
C=CCNCc1ccc(-c2ccc(Br)cc2)o1	ZINC000006855904	170249863	/nfs/dbraw/zinc/24/98/63/170249863.db2.gz	MNRSZGQGSZGVDK-UHFFFAOYSA-N	0	3	292.176	3.985	40	30		CHEBHN
C=CCNCc1cccc(OCC)c1OCc1ccccc1	ZINC000007539397	170290065	/nfs/dbraw/zinc/29/00/65/170290065.db2.gz	AHUUOUJAHFIMOZ-UHFFFAOYSA-N	0	3	297.398	3.940	40	30		CHEBHN
CCN(CC)C(C)(C)C(=O)/C=C\c1ccc(C)cc1	ZINC000017174662	567875116	/nfs/dbraw/zinc/87/51/16/567875116.db2.gz	JFSIYPAYJMPDDN-SEYXRHQNSA-N	0	3	259.393	3.698	40	30		CHEBHN
CCCCC[C@@H](CN(C)C)C(=O)/C=C/c1ccc(O)cc1	ZINC000001561026	528257153	/nfs/dbraw/zinc/25/71/53/528257153.db2.gz	LHEPYVCSJWUBFY-ISBHARSQSA-N	0	3	289.419	3.733	40	30		CHEBHN
CCCCCCC[C@H]1NCCc2cc(O)c(O)cc21	ZINC000100986627	567914295	/nfs/dbraw/zinc/91/42/95/567914295.db2.gz	SBEYAUFDMAKEHR-CQSZACIVSA-N	0	3	263.381	3.645	40	30		CHEBHN
CCN(CC)CC#CC[C@@](O)(c1ccccc1)C(C)(C)C	ZINC000096194465	567141721	/nfs/dbraw/zinc/14/17/21/567141721.db2.gz	GITYNLRQGASHPU-LJQANCHMSA-N	0	3	287.447	3.656	40	30		CHEBHN
CCN(Cc1ccccc1)[C@@H]1CCC=CCC/C1=N\O	ZINC000017971524	567876097	/nfs/dbraw/zinc/87/60/97/567876097.db2.gz	QQSLACWFEUZFGO-BCMLHIDESA-N	0	3	272.392	3.838	40	30		CHEBHN
C=CCNCc1ccc(OCc2ccccc2C)c(OC)c1	ZINC000016362759	526663374	/nfs/dbraw/zinc/66/33/74/526663374.db2.gz	KTMFJVISYLNGCJ-UHFFFAOYSA-N	0	3	297.398	3.858	40	30		CHEBHN
CC(=O)c1ccc(N=C[C@H]2CCCN3CCCC[C@H]23)cc1	ZINC000005632264	567859597	/nfs/dbraw/zinc/85/95/97/567859597.db2.gz	DYTFFQPPMUHVOQ-WVYNVMTESA-N	0	3	284.403	3.856	40	30		CHEBHN
CCCCCCCNCc1cc(OC)c(OC)cc1OC	ZINC000102565746	567915240	/nfs/dbraw/zinc/91/52/40/567915240.db2.gz	CSXNEZRPHBAGQS-UHFFFAOYSA-N	0	3	295.423	3.772	40	30		CHEBHN
C=CCn1cc2c3c1cccc3[C@@H]1C[C@H](C)CN(C)[C@H]1C2	ZINC000005392917	170093775	/nfs/dbraw/zinc/09/37/75/170093775.db2.gz	HWYDWBITVCBTOG-OWQGQXMQSA-N	0	3	280.415	3.807	40	30		CHEBHN
CCCCC[C@H](CN(C)C)C(=O)/C=C/c1ccc(O)cc1	ZINC000001561028	528270672	/nfs/dbraw/zinc/27/06/72/528270672.db2.gz	LHEPYVCSJWUBFY-QSOAKEGCSA-N	0	3	289.419	3.733	40	30		CHEBHN
N#CCCCCCN1CCN(c2cccc(Cl)c2)CC1	ZINC000001562716	566848800	/nfs/dbraw/zinc/84/88/00/566848800.db2.gz	HYTLMHQGKNFGEL-UHFFFAOYSA-N	0	3	291.826	3.546	40	30		CHEBHN
CCCCCCCNCc1ccc(OC)c(OC)c1OC	ZINC000102565696	567915170	/nfs/dbraw/zinc/91/51/70/567915170.db2.gz	QVUNBXOQOXYGOS-UHFFFAOYSA-N	0	3	295.423	3.772	40	30		CHEBHN
O=C1C=CC2C(=C1)Oc1cc(O)ccc1[C@H]2c1ccccc1	ZINC000104972757	186036836	/nfs/dbraw/zinc/03/68/36/186036836.db2.gz	FXSRPTAPRMNVJN-BEFAXECRSA-N	0	3	290.318	3.556	40	30		CHEBHN
C=CCOc1ccc(CNCc2ccc(OC)cc2)cc1	ZINC000007538477	170290303	/nfs/dbraw/zinc/29/03/03/170290303.db2.gz	BFNNANZFEZULSZ-UHFFFAOYSA-N	0	3	283.371	3.550	40	30		CHEBHN
C#CC1(O)C[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)C1	ZINC000073242965	566865937	/nfs/dbraw/zinc/86/59/37/566865937.db2.gz	PWVICUJDTDASAC-YOFSQIOKSA-N	0	3	291.394	3.559	40	30		CHEBHN
N#CCCn1c2ccc(OCCC=N)cc2c2ccncc21	ZINC000068605539	567901101	/nfs/dbraw/zinc/90/11/01/567901101.db2.gz	IWPUBPODUUXRDO-UHFFFAOYSA-N	0	3	292.342	3.522	40	30		CHEBHN
CCc1ccccc1NC(=O)C(C#N)Cc1cccs1	ZINC000000419693	567929725	/nfs/dbraw/zinc/92/97/25/567929725.db2.gz	UYJAVGIYKJRBDG-ZDUSSCGKSA-N	0	3	284.384	3.631	40	30		CHEBHN
O/N=C1\CCC=CCC[C@H]1N1CC[C@@H]2CCCC[C@@H]2C1	ZINC000018158961	570290063	/nfs/dbraw/zinc/29/00/63/570290063.db2.gz	UJVSNQMAKPILBN-ARWWUYSLSA-N	0	3	276.424	3.828	40	30		CHEBHN
C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C)CN(C)[C@H]1C2	ZINC000005392916	170093790	/nfs/dbraw/zinc/09/37/90/170093790.db2.gz	HWYDWBITVCBTOG-SKDZVZGDSA-N	0	3	280.415	3.807	40	30		CHEBHN
C=CCn1cc2c3c1cccc3[C@H]1C[C@@H](C)CN(C)[C@H]1C2	ZINC000005392914	170094077	/nfs/dbraw/zinc/09/40/77/170094077.db2.gz	HWYDWBITVCBTOG-QBIMZIAESA-N	0	3	280.415	3.807	40	30		CHEBHN
CN(CC[C@H](C#N)c1ccccc1)Cc1ccccc1	ZINC000006375370	170195791	/nfs/dbraw/zinc/19/57/91/170195791.db2.gz	NTBFCNMJKKSDQW-GOSISDBHSA-N	0	3	264.372	3.816	40	30		CHEBHN
C=CCOc1ccc(CNCc2ccc(F)cc2)cc1	ZINC000006856079	170249737	/nfs/dbraw/zinc/24/97/37/170249737.db2.gz	KXMSCQBGQDOAJT-UHFFFAOYSA-N	0	3	271.335	3.680	40	30		CHEBHN
CCCCc1ccc(/N=C2/NC(=O)C(CC)S2)cc1	ZINC000006869037	170251456	/nfs/dbraw/zinc/25/14/56/170251456.db2.gz	WUVTYTHJJLSHBB-CYBMUJFWSA-N	0	3	276.405	3.658	40	30		CHEBHN
O=C1CCCC2=C1[C@H]1CCC[C@](NCc3ccccc3)(C1)O2	ZINC000068564686	526969404	/nfs/dbraw/zinc/96/94/04/526969404.db2.gz	DROFMUVYDHRJJH-HNAYVOBHSA-N	0	3	297.398	3.700	40	30		CHEBHN
C=CCNCc1ccc(OCCc2ccccc2)c(OC)c1	ZINC000007540114	566891333	/nfs/dbraw/zinc/89/13/33/566891333.db2.gz	JIDBXBWXEVWVPR-UHFFFAOYSA-N	0	3	297.398	3.592	40	30		CHEBHN
C=C(C)C[C@H]1N[C@H](CC(=C)C)CC=C1Br	ZINC000058824000	567956251	/nfs/dbraw/zinc/95/62/51/567956251.db2.gz	UDDMDHHEBSHOCE-WCQYABFASA-N	0	3	270.214	3.928	40	30		CHEBHN
C=CCNCc1ccc(OCc2ccc(C)cc2)c(OC)c1	ZINC000008550131	518953619	/nfs/dbraw/zinc/95/36/19/518953619.db2.gz	AVSJRUGAHBDAGT-UHFFFAOYSA-N	0	3	297.398	3.858	40	30		CHEBHN
CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1cccc(O)c1	ZINC000017106080	528257346	/nfs/dbraw/zinc/25/73/46/528257346.db2.gz	WZDGBYBTKNENBH-JNSOCZORSA-N	0	3	289.419	3.733	40	30		CHEBHN
CN(C)C[C@H]1CCC/C(=C\c2ccc(Cl)cc2)C1=O	ZINC000017255035	567875164	/nfs/dbraw/zinc/87/51/64/567875164.db2.gz	FJZAXHOHOIQEFL-JWAFFJSPSA-N	0	3	277.795	3.654	40	30		CHEBHN
CCN(CC)c1ccc(/C=N\N2CCCCCC2)cc1	ZINC000031771095	567885265	/nfs/dbraw/zinc/88/52/65/567885265.db2.gz	DBJDUPSNGKBPPH-SDXDJHTJSA-N	0	3	273.424	3.743	40	30		CHEBHN
CC(=O)c1ccc(N=C[C@@H]2CCCN3CCCC[C@@H]23)cc1	ZINC000017610762	570375368	/nfs/dbraw/zinc/37/53/68/570375368.db2.gz	DYTFFQPPMUHVOQ-NFRHVVSLSA-N	0	3	284.403	3.856	40	30		CHEBHN
C=C1CCC([N+](=O)[O-])[C@](C)(N=O)CC[C@@H]2[C@@H]1CC2(C)C	ZINC000005741688	170135714	/nfs/dbraw/zinc/13/57/14/170135714.db2.gz	IXMGPRFXGAEAOT-RGCMKSIDSA-N	0	3	280.368	3.949	40	30		CHEBHN
CCCCCCCNCc1cnc(SCC)nc1	ZINC000103595996	566956996	/nfs/dbraw/zinc/95/69/96/566956996.db2.gz	PSNFVTDKMQZNNU-UHFFFAOYSA-N	0	3	267.442	3.649	40	30		CHEBHN
C=CCNCc1cccc(OCc2ccc(F)cc2)c1	ZINC000006855923	170249775	/nfs/dbraw/zinc/24/97/75/170249775.db2.gz	AONKVEUOYLCFAS-UHFFFAOYSA-N	0	3	271.335	3.680	40	30		CHEBHN
CCCCC[C@H](CN(C)C)C(=O)/C=C/c1cccc(O)c1	ZINC000001565252	528271203	/nfs/dbraw/zinc/27/12/03/528271203.db2.gz	WZDGBYBTKNENBH-LPQFERQCSA-N	0	3	289.419	3.733	40	30		CHEBHN
CC(C)c1ccc(/C=C/C(=O)[C@@H](C)CN(C)C)cc1	ZINC000001607915	567839474	/nfs/dbraw/zinc/83/94/74/567839474.db2.gz	HHSNYYOFPQILIZ-ZHZWZMEUSA-N	0	3	259.393	3.590	40	30		CHEBHN
CC(/C=N/N(C)c1ccccc1)=N/N(C)c1ccccc1	ZINC000005725153	567859693	/nfs/dbraw/zinc/85/96/93/567859693.db2.gz	IOGQMECZHDDZIN-CBSGOVTASA-N	0	3	280.375	3.621	40	30		CHEBHN
CCCCCCCCCN1CCC[C@@H](OC(=O)N(C)C)C1	ZINC000104155336	567916246	/nfs/dbraw/zinc/91/62/46/567916246.db2.gz	ZNCYJFRQUZFOMH-MRXNPFEDSA-N	0	3	298.471	3.900	40	30		CHEBHN
O/N=C1\CCC=CCC[C@@H]1N1CC[C@H]2CCCC[C@@H]2C1	ZINC000257345383	327137296	/nfs/dbraw/zinc/13/72/96/327137296.db2.gz	UJVSNQMAKPILBN-YLLVVGTQSA-N	0	3	276.424	3.828	40	30		CHEBHN
CCCCCCCCN1CCC[C@@H](OC(=O)N(C)C)C1	ZINC000104155350	567916173	/nfs/dbraw/zinc/91/61/73/567916173.db2.gz	NHEVZFMLIVBNSM-OAHLLOKOSA-N	0	3	284.444	3.510	40	30		CHEBHN
C=CCOC1CC2(C1)CCN(Cc1ccc(C)o1)CC2	ZINC000096227823	570335260	/nfs/dbraw/zinc/33/52/60/570335260.db2.gz	CPHKSPSTBZVKBD-UHFFFAOYSA-N	0	3	275.392	3.535	40	30		CHEBHN
O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCC(Cc2ccccc2)CC1	ZINC000100971136	230392264	/nfs/dbraw/zinc/39/22/64/230392264.db2.gz	GIXGRJSQBBRWLF-GZBFZNMPSA-N	0	3	298.430	3.570	40	30		CHEBHN
C[C@@H](C(=N[O-])c1ccccc1)[N+](=O)C=CCc1ccccc1	ZINC000013098311	533096692	/nfs/dbraw/zinc/09/66/92/533096692.db2.gz	UVMKGGMVLTYBDD-AIEZGVLDSA-N	0	3	294.354	3.548	40	30		CHEBHN
CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccc(O)cc1	ZINC000017063466	528257219	/nfs/dbraw/zinc/25/72/19/528257219.db2.gz	LHEPYVCSJWUBFY-DDKJEQMHSA-N	0	3	289.419	3.733	40	30		CHEBHN
CCCCC[C@H](CN(C)C)C(=O)/C=C\c1cccc(O)c1	ZINC000017106082	528271121	/nfs/dbraw/zinc/27/11/21/528271121.db2.gz	WZDGBYBTKNENBH-YUQCYMQKSA-N	0	3	289.419	3.733	40	30		CHEBHN
CCCCCCCNCc1cc(C)nn1CCC	ZINC000256052735	570351780	/nfs/dbraw/zinc/35/17/80/570351780.db2.gz	OLINSDQYCJWWSB-UHFFFAOYSA-N	0	3	251.418	3.662	40	30		CHEBHN
CC(C)[NH2+]C[C@H]([S-])COc1cccc2ccccc21	ZINC000584577844	566955210	/nfs/dbraw/zinc/95/52/10/566955210.db2.gz	DLTXOERGBQIRPV-AWEZNQCLSA-N	0	3	275.417	3.515	40	30		CHEBHN
O/N=C1/CCCC[C@H]1N1CCC(c2ccccc2)CC1	ZINC000100965251	567914292	/nfs/dbraw/zinc/91/42/92/567914292.db2.gz	YJABVQGHXNRSSZ-FXBHHXAOSA-N	0	3	272.392	3.639	40	30		CHEBHN
O/N=C1\CCC=CCC[C@@H]1N1CC[C@@H]2CCCC[C@H]2C1	ZINC000257345382	327137248	/nfs/dbraw/zinc/13/72/48/327137248.db2.gz	UJVSNQMAKPILBN-NUNPITBBSA-N	0	3	276.424	3.828	40	30		CHEBHN
C=CCNCc1ccccc1OCc1ccc(F)cc1	ZINC000006855940	518954320	/nfs/dbraw/zinc/95/43/20/518954320.db2.gz	YXPVYKJJFHUHMO-UHFFFAOYSA-N	0	3	271.335	3.680	40	30		CHEBHN
CCCCC[C@@H](CN(C)C)C(=O)/C=C/c1cccc(O)c1	ZINC000001565250	528257419	/nfs/dbraw/zinc/25/74/19/528257419.db2.gz	WZDGBYBTKNENBH-PCUGXKRQSA-N	0	3	289.419	3.733	40	30		CHEBHN
C[C@H](C#N)c1ccc(N2Cc3ccccc3CC2=N)cc1	ZINC000001797768	567843388	/nfs/dbraw/zinc/84/33/88/567843388.db2.gz	IYDTXRNOBGWNAF-CYBMUJFWSA-N	0	3	275.355	3.854	40	30		CHEBHN
C[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	ZINC000004477931	1120724015	/nfs/dbraw/zinc/72/40/15/1120724015.db2.gz	MKDXFVQSWSAIDD-BOACZUPSSA-N	0	3	280.371	3.929	40	30		CHEBHN
CN(C)C[C@H]1CCC/C(=C/c2ccc(Cl)cc2)C1=O	ZINC000001855922	567843830	/nfs/dbraw/zinc/84/38/30/567843830.db2.gz	FJZAXHOHOIQEFL-QLKUMGTLSA-N	0	3	277.795	3.654	40	30		CHEBHN
O/N=C1/CCCC[C@@H]1N1CCC(c2ccccc2)CC1	ZINC000100965254	567914404	/nfs/dbraw/zinc/91/44/04/567914404.db2.gz	YJABVQGHXNRSSZ-HMNTXPNISA-N	0	3	272.392	3.639	40	30		CHEBHN
C=C1CCC([N+](=O)[O-])[C@](C)(N=O)CC[C@H]2[C@@H]1CC2(C)C	ZINC000005762524	170138096	/nfs/dbraw/zinc/13/80/96/170138096.db2.gz	IXMGPRFXGAEAOT-QVHKTLOISA-N	0	3	280.368	3.949	40	30		CHEBHN
CCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1	ZINC000044699426	175235547	/nfs/dbraw/zinc/23/55/47/175235547.db2.gz	QYWVEFPUVMRRCU-CPNJWEJPSA-N	0	3	288.313	3.575	40	30	in-vitro	CHEBHN
CCCCCCCNCC(=O)Nc1c(C)cccc1C	ZINC000001684132	528134403	/nfs/dbraw/zinc/13/44/03/528134403.db2.gz	LUFMGORQPVYYQJ-UHFFFAOYSA-N	0	3	276.424	3.802	40	30		CHEBHN
C#CC1(O)C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C1	ZINC000073242966	566865346	/nfs/dbraw/zinc/86/53/46/566865346.db2.gz	PWVICUJDTDASAC-RTBURBONSA-N	0	3	291.394	3.559	40	30		CHEBHN
CCCC[C@H](CN(C)C)C(=O)/C=C/c1ccccc1	ZINC000001609888	567839495	/nfs/dbraw/zinc/83/94/95/567839495.db2.gz	PXNAVICRUUPTME-CJTWTEFWSA-N	0	3	259.393	3.637	40	30		CHEBHN
CCCCCCCCOc1ccccc1C1=NCCN1	ZINC000100934644	567914202	/nfs/dbraw/zinc/91/42/02/567914202.db2.gz	NFBQTZGHHGKYEV-UHFFFAOYSA-N	0	3	274.408	3.776	40	30		CHEBHN
CCCCCCCCNCc1cnc(NC(C)C)nc1	ZINC000103596432	570235824	/nfs/dbraw/zinc/23/58/24/570235824.db2.gz	YAJRPLFQQCKJID-UHFFFAOYSA-N	0	3	278.444	3.747	40	30		CHEBHN
CCc1ccccc1NC(=O)C(C#N)Cc1cccs1	ZINC000000419694	567929915	/nfs/dbraw/zinc/92/99/15/567929915.db2.gz	UYJAVGIYKJRBDG-CYBMUJFWSA-N	0	3	284.384	3.631	40	30		CHEBHN
C=CCn1cc2c3c1cccc3[C@H]1C[C@H](C)CN(C)[C@H]1C2	ZINC000005392915	170094063	/nfs/dbraw/zinc/09/40/63/170094063.db2.gz	HWYDWBITVCBTOG-XCRHUMRWSA-N	0	3	280.415	3.807	40	30		CHEBHN
C=CCNCc1ccc(OCc2ccccc2)cc1	ZINC000006855881	170249413	/nfs/dbraw/zinc/24/94/13/170249413.db2.gz	RBSNTJXJCANRSF-UHFFFAOYSA-N	0	3	253.345	3.541	40	30		CHEBHN
C[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	ZINC000033836956	567949118	/nfs/dbraw/zinc/94/91/18/567949118.db2.gz	MKDXFVQSWSAIDD-HLYVUIPXSA-N	0	3	280.371	3.929	40	30		CHEBHN
C[C@H](C(=N[O-])c1ccccc1)[N+](=O)C=CCc1ccccc1	ZINC000013098312	230371051	/nfs/dbraw/zinc/37/10/51/230371051.db2.gz	UVMKGGMVLTYBDD-RWVZGNQGSA-N	0	3	294.354	3.548	40	30		CHEBHN
CCN(Cc1ccccc1)[C@H]1CCC=CCC/C1=N\O	ZINC000006462954	170202838	/nfs/dbraw/zinc/20/28/38/170202838.db2.gz	QQSLACWFEUZFGO-WZVVNYKOSA-N	0	3	272.392	3.838	40	30		CHEBHN
CN(C)CCC(=O)/C=C/c1ccc(Cl)c(Cl)c1	ZINC000001568717	567838132	/nfs/dbraw/zinc/83/81/32/567838132.db2.gz	XWQAAEJKXMTCSO-HWKANZROSA-N	0	3	272.175	3.527	40	30		CHEBHN
CSC(=NC1CCCCC1)NCc1ccccc1	ZINC000017024850	567874691	/nfs/dbraw/zinc/87/46/91/567874691.db2.gz	PQIRGPIDISQELL-UHFFFAOYSA-N	0	3	262.422	3.828	40	30		CHEBHN
CCCCCCCCNCc1cnc(NCCC)nc1	ZINC000103596554	570235868	/nfs/dbraw/zinc/23/58/68/570235868.db2.gz	VSMXNVDPOHSKSD-UHFFFAOYSA-N	0	3	278.444	3.749	40	30		CHEBHN
C=CCc1c(OCCN(C)C)ccc2ccccc21	ZINC000001455827	566899900	/nfs/dbraw/zinc/89/99/00/566899900.db2.gz	IEPQFYATGYKXQM-UHFFFAOYSA-N	0	3	255.361	3.509	40	30		CHEBHN
C[C@@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1	ZINC000017142737	567874858	/nfs/dbraw/zinc/87/48/58/567874858.db2.gz	BLEGJHCRFBVFAC-BXKUYDPTSA-N	0	3	286.202	3.773	40	30		CHEBHN