smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccncc1	ZINC000009311826	556279976	/nfs/dbraw/zinc/27/99/76/556279976.db2.gz	WRVPWMXNOSRJTO-WOJGMQOQSA-N	0	3	443.359	5.688	40	30		IKEBHN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCN1CCCCC1	ZINC000004027652	556818307	/nfs/dbraw/zinc/81/83/07/556818307.db2.gz	LDRSZLORBJFCJZ-ZLQWOROUSA-N	0	3	427.629	5.306	40	30		IKEBHN
Cc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(C)n1-c1ccncc1	ZINC000409287531	557051395	/nfs/dbraw/zinc/05/13/95/557051395.db2.gz	WEOCEVAMIDIKKZ-UHFFFAOYSA-N	0	3	425.536	5.129	40	30		IKEBHN
CCCCCCCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl	ZINC000102561860	557303846	/nfs/dbraw/zinc/30/38/46/557303846.db2.gz	LFHQWXVALAQDDI-UHFFFAOYSA-N	0	3	428.831	7.676	40	30		IKEBHN
Cc1ccc([C@@H]2[C@H](Cc3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@]2(C#N)C(N)=O)c(C)c1	ZINC000101874051	568860490	/nfs/dbraw/zinc/86/04/90/568860490.db2.gz	FVNDPQVCVJFAHY-NFWVVERESA-N	0	3	433.555	5.035	40	30		IKEBHN
C(=NN(c1ccccc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1	ZINC000256081030	569275021	/nfs/dbraw/zinc/27/50/21/569275021.db2.gz	KFOSRSKYBBSDSK-UHFFFAOYSA-N	0	3	439.562	8.329	40	30		IKEBHN
CCCCCCCCCCCCCCCCn1cc([C@@H](O)CN(C)C)c2ccccc21	ZINC000095763104	520003529	/nfs/dbraw/zinc/00/35/29/520003529.db2.gz	RYGFJZXKJORPHO-NDEPHWFRSA-N	0	3	428.705	7.718	40	30		IKEBHN
CCN1CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1	ZINC000078067318	521723793	/nfs/dbraw/zinc/72/37/93/521723793.db2.gz	PYGIJQFAQRQZHN-ZPWPZQHKSA-N	0	3	430.375	5.362	40	30		IKEBHN
Cc1ccc([C@@H]2[C@H](Cc3ccccc3)N3C=Cc4ccccc4[C@@H]3[C@@]2(C#N)C(N)=O)c(C)c1	ZINC000020470019	525865342	/nfs/dbraw/zinc/86/53/42/525865342.db2.gz	FVNDPQVCVJFAHY-ODNCNNFYSA-N	0	3	433.555	5.035	40	30		IKEBHN
N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4cc5ccccc5s4)c23)c1	ZINC000020503405	526704624	/nfs/dbraw/zinc/70/46/24/526704624.db2.gz	GOZYSCIQDPWWES-RBBKRZOGSA-N	0	3	437.568	5.221	40	30	biogenic,in-vitro	IKEBHN
OC1(C#Cc2ccccc2)CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1	ZINC000068562649	527505339	/nfs/dbraw/zinc/50/53/39/527505339.db2.gz	KPYLUCQTXVDALM-UHFFFAOYSA-N	0	3	443.590	5.857	40	30		IKEBHN
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21	ZINC000009360091	555559982	/nfs/dbraw/zinc/55/99/82/555559982.db2.gz	VMOSPCSOWBEFCJ-KBCVXPAYSA-N	0	3	428.532	5.038	40	30		IKEBHN
c1ccc(C2=C/C(=N\OCCN3CCCC3)C[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1	ZINC000005104031	556032399	/nfs/dbraw/zinc/03/23/99/556032399.db2.gz	INXREGQZIJKRLL-CHEQPDMZSA-N	0	3	436.599	6.510	40	30		IKEBHN
CCCCCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC	ZINC000101029643	556644280	/nfs/dbraw/zinc/64/42/80/556644280.db2.gz	MEFGTSQMHVIFOC-DECKHEGHSA-N	0	3	435.696	7.996	40	30		IKEBHN
CC(=N\N(Cc1ccccc1)c1ccccc1)/C(C)=N\N(Cc1ccccc1)c1ccccc1	ZINC000017991401	556681221	/nfs/dbraw/zinc/68/12/21/556681221.db2.gz	SOLCRAFWRRSRRT-IEPGDLOPSA-N	0	3	446.598	7.152	40	30		IKEBHN
C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2cccc(C)n2)CC1	ZINC000257222140	569276118	/nfs/dbraw/zinc/27/61/18/569276118.db2.gz	DSCQHTDFLCFTCG-UHFFFAOYSA-N	0	3	445.632	5.246	40	30		IKEBHN
CC/N=C1\C=C2Cc3cc(N(C)C)c(C)cc3C(c3ccccc3C(=O)OCC)=C2C=C1C	ZINC000367758886	569287766	/nfs/dbraw/zinc/28/77/66/569287766.db2.gz	ZYCIOMJOZJFQMH-URGPHPNLSA-N	0	3	440.587	5.943	40	30		IKEBHN
C[N+]1=C(/C=N/c2c([O-])cc(N3CCc4ccccc43)c3ccccc32)C(C)(C)c2ccccc21	ZINC000009008837	569292909	/nfs/dbraw/zinc/29/29/09/569292909.db2.gz	XTARLDHTHIAOSF-UHFFFAOYSA-O	0	3	446.574	6.648	40	30		IKEBHN
CCN1CC[C@](O)(/C=C/c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1	ZINC000005849346	556067827	/nfs/dbraw/zinc/06/78/27/556067827.db2.gz	PYGIJQFAQRQZHN-WZAKKFEMSA-N	0	3	430.375	5.362	40	30		IKEBHN
c1ccc(C2=C/C(=N/OCCN3CCCC3)C[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1	ZINC000008642430	556195357	/nfs/dbraw/zinc/19/53/57/556195357.db2.gz	INXREGQZIJKRLL-QEQOECLBSA-N	0	3	436.599	6.510	40	30		IKEBHN
O=C(NCCCCC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)c1ccccc1	ZINC000032594718	556542116	/nfs/dbraw/zinc/54/21/16/556542116.db2.gz	WDUYMQIMUDQAIO-GYRUEZOASA-N	0	3	443.572	5.423	40	30		IKEBHN
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21	ZINC000000752010	556692885	/nfs/dbraw/zinc/69/28/85/556692885.db2.gz	VMOSPCSOWBEFCJ-LGZXMISNSA-N	0	3	428.532	5.038	40	30		IKEBHN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCN1CCCCC1	ZINC000118918524	557493286	/nfs/dbraw/zinc/49/32/86/557493286.db2.gz	LDRSZLORBJFCJZ-YNHSGCSHSA-N	0	3	427.629	5.306	40	30		IKEBHN
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918728	557493310	/nfs/dbraw/zinc/49/33/10/557493310.db2.gz	LCHQKKCWNVVBHJ-ZAXFPZCXSA-N	0	3	441.656	5.552	40	30		IKEBHN
N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)c(/C=C/c4ccc(Cl)cc4)ccc23)c1	ZINC000004237344	560197781	/nfs/dbraw/zinc/19/77/81/560197781.db2.gz	CCTULZMIHFXVFQ-YYLDKTNSSA-N	0	3	441.962	5.163	40	30	biogenic,in-vitro	IKEBHN
C=CCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1	ZINC000016688543	568829924	/nfs/dbraw/zinc/82/99/24/568829924.db2.gz	DACYCGQUWKLMBT-UHFFFAOYSA-N	0	3	445.184	6.009	40	30		IKEBHN
C=CCOc1cccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1	ZINC000219961410	568884810	/nfs/dbraw/zinc/88/48/10/568884810.db2.gz	TVHFRKKGJYEAOI-UHFFFAOYSA-N	0	3	440.587	5.958	40	30		IKEBHN
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(Cc2ccncc2)CC1	ZINC000257292589	569278268	/nfs/dbraw/zinc/27/82/68/569278268.db2.gz	QMFFOKYAEOJLFP-UHFFFAOYSA-N	0	3	443.566	5.015	40	30		IKEBHN
CCN1CC[C@](O)(/C=C\c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1	ZINC000078067315	521723486	/nfs/dbraw/zinc/72/34/86/521723486.db2.gz	PYGIJQFAQRQZHN-HCYQNBKUSA-N	0	3	430.375	5.362	40	30		IKEBHN
O=C(/C(=C\c1ccc2c(c1)OCO2)c1ccccc1)c1ccc(OCCN2CCCC2)cc1	ZINC000004963826	527591347	/nfs/dbraw/zinc/59/13/47/527591347.db2.gz	LFXXYWDJQRZCLJ-BWAHOGKJSA-N	0	3	441.527	5.313	40	30		IKEBHN
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1CN1CCCCCC1	ZINC000009065183	555508523	/nfs/dbraw/zinc/50/85/23/555508523.db2.gz	NRXSHTMQYCWAJB-WPLJCJQWSA-N	0	3	441.656	6.540	40	30		IKEBHN
N#CC(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	ZINC000013802060	556310887	/nfs/dbraw/zinc/31/08/87/556310887.db2.gz	WQHHIUPVMNFPJC-UHFFFAOYSA-N	0	3	430.979	5.523	40	30	in-vitro	IKEBHN
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1c2ccccc2nc2ccccc21	ZINC000016249464	556594483	/nfs/dbraw/zinc/59/44/83/556594483.db2.gz	VBTFFKMKBMVGSZ-WKULSOCRSA-N	0	3	427.467	5.825	40	30		IKEBHN
C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1CN1CCCCCC1	ZINC000002126688	556799422	/nfs/dbraw/zinc/79/94/22/556799422.db2.gz	NRXSHTMQYCWAJB-GTFKBZATSA-N	0	3	441.656	6.540	40	30		IKEBHN
N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(/C=C/c4ccc(Cl)cc4)c23)c1	ZINC000005439871	556803357	/nfs/dbraw/zinc/80/33/57/556803357.db2.gz	FKLVFIYQJNKFQU-YYLDKTNSSA-N	0	3	441.962	5.163	40	30	biogenic,in-vitro	IKEBHN
CCCCCCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1	ZINC000102561979	557303795	/nfs/dbraw/zinc/30/37/95/557303795.db2.gz	UWPQWCWZXATFKI-UHFFFAOYSA-N	0	3	438.837	7.132	40	30		IKEBHN
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3ccc(CC(C)C)s3)CC2)n1	ZINC000585294515	568632480	/nfs/dbraw/zinc/63/24/80/568632480.db2.gz	HKNLXVNYRWKEAX-UHFFFAOYSA-N	0	3	446.624	5.435	40	30		IKEBHN
CCCCc1ccc(CN2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)s1	ZINC000585295422	568633138	/nfs/dbraw/zinc/63/31/38/568633138.db2.gz	YXGINMCFQBEMEJ-UHFFFAOYSA-N	0	3	446.624	5.579	40	30		IKEBHN
C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(Cc2ccccn2)CC1	ZINC000257340828	569279770	/nfs/dbraw/zinc/27/97/70/569279770.db2.gz	ZHQSSUYUTMHTDQ-UHFFFAOYSA-N	0	3	443.566	5.015	40	30		IKEBHN
CC/N=C1/C=C2Cc3cc(N(C)C)c(C)cc3C(c3ccccc3C(=O)OCC)=C2C=C1C	ZINC000367758885	569287850	/nfs/dbraw/zinc/28/78/50/569287850.db2.gz	ZYCIOMJOZJFQMH-BXVZCJGGSA-N	0	3	440.587	5.943	40	30		IKEBHN
N#Cc1c(SCCN2CCCCC2)cc(-c2ccc(Cl)cc2)nc1-c1ccccc1	ZINC000008742337	569472923	/nfs/dbraw/zinc/47/29/23/569472923.db2.gz	HETZZZHTEFSICM-UHFFFAOYSA-N	0	3	434.008	6.519	40	30		IKEBHN
N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4cccc(C(F)(F)F)c4)ccc23)c1	ZINC000020503178	526705256	/nfs/dbraw/zinc/70/52/56/526705256.db2.gz	RUGKOQPXWACUPI-PZJWPPBQSA-N	0	3	449.476	5.025	40	30	biogenic,in-vitro	IKEBHN
C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1CCCCCC1	ZINC000009065182	555508488	/nfs/dbraw/zinc/50/84/88/555508488.db2.gz	NRXSHTMQYCWAJB-LPWJOBEDSA-N	0	3	441.656	6.540	40	30		IKEBHN
c1ccc(C2=C/C(=N/OCCN3CCCC3)C[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1	ZINC000008642431	556195425	/nfs/dbraw/zinc/19/54/25/556195425.db2.gz	INXREGQZIJKRLL-IANNLWFPSA-N	0	3	436.599	6.510	40	30		IKEBHN
CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000033567540	556565796	/nfs/dbraw/zinc/56/57/96/556565796.db2.gz	YZJWRDYLXXFCKY-QFIPXVFZSA-N	0	3	444.487	5.039	40	30		IKEBHN
CC1=C(C(=O)OC2CCCCC2)C(c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	ZINC000033567539	556565810	/nfs/dbraw/zinc/56/58/10/556565810.db2.gz	YZJWRDYLXXFCKY-JOCHJYFZSA-N	0	3	444.487	5.039	40	30		IKEBHN
CCCCCCCCC[C@]1(O)[C@@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC	ZINC000101029645	556644384	/nfs/dbraw/zinc/64/43/84/556644384.db2.gz	MEFGTSQMHVIFOC-ADJIXUQASA-N	0	3	435.696	7.996	40	30		IKEBHN
CCN1C(=O)/C(=C\c2cc(C)n(-c3ccncc3)c2C)S/C1=N/c1ccc(OC)cc1	ZINC000409241675	557079843	/nfs/dbraw/zinc/07/98/43/557079843.db2.gz	LLAJHNMCQOKONO-UMUYUUQJSA-N	0	3	432.549	5.122	40	30		IKEBHN
CCCCCCCOC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1	ZINC000104335344	557325418	/nfs/dbraw/zinc/32/54/18/557325418.db2.gz	VJSGTSCAVKZPEO-UHFFFAOYSA-N	0	3	425.613	5.802	40	30		IKEBHN
Cn1cc(CN2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)c2cc(F)ccc21	ZINC000585295251	568632319	/nfs/dbraw/zinc/63/23/19/568632319.db2.gz	RTYZZFOGSKURAB-UHFFFAOYSA-N	0	3	446.555	5.164	40	30		IKEBHN
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3ccc4ccccc4c3)CC2)n1	ZINC000585295184	568633208	/nfs/dbraw/zinc/63/32/08/568633208.db2.gz	OYAFJSNHMOMURC-UHFFFAOYSA-N	0	3	434.547	5.328	40	30		IKEBHN
CCCCc1ccc(CN2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)s1	ZINC000585294500	568633420	/nfs/dbraw/zinc/63/34/20/568633420.db2.gz	GZAVEDYMCZNAEP-UHFFFAOYSA-N	0	3	437.638	5.937	40	30		IKEBHN
C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1CCCC[C@H]1C	ZINC000009186723	568817826	/nfs/dbraw/zinc/81/78/26/568817826.db2.gz	KXDYHZVEOJTNPL-JWJICDHNSA-N	0	3	441.656	6.539	40	30		IKEBHN
C=CCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1	ZINC000016195596	568829321	/nfs/dbraw/zinc/82/93/21/568829321.db2.gz	ZKWTXZPRBKBDDB-UHFFFAOYSA-N	0	3	431.157	5.619	40	30		IKEBHN
C=CCOc1ccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1	ZINC000219961312	568884760	/nfs/dbraw/zinc/88/47/60/568884760.db2.gz	MSLWWOMJIKEQMH-UHFFFAOYSA-N	0	3	440.587	5.958	40	30		IKEBHN
Cc1ccc([C@@H]2[C@H](Cc3ccccc3)N3C=Cc4ccccc4[C@H]3[C@]2(C#N)C(N)=O)c(C)c1	ZINC000247860721	569270210	/nfs/dbraw/zinc/27/02/10/569270210.db2.gz	FVNDPQVCVJFAHY-QPXUEMTLSA-N	0	3	433.555	5.035	40	30		IKEBHN
CC(C)Cc1ccc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)s1	ZINC000585295111	569583188	/nfs/dbraw/zinc/58/31/88/569583188.db2.gz	MBVUHOBVIBBEHE-UHFFFAOYSA-N	0	3	437.638	5.793	40	30		IKEBHN
CCCCCCCCC[C@@]1(O)[C@@H](C)[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CCC	ZINC000101029648	520032117	/nfs/dbraw/zinc/03/21/17/520032117.db2.gz	MEFGTSQMHVIFOC-RLIQFMLLSA-N	0	3	435.696	7.996	40	30		IKEBHN
CCN1CC[C@](O)(/C=C\c2ccc(Cl)cc2)[C@H](C(=O)C=Cc2ccc(Cl)cc2)C1	ZINC000078067316	521723805	/nfs/dbraw/zinc/72/38/05/521723805.db2.gz	PYGIJQFAQRQZHN-DLZCBCSVSA-N	0	3	430.375	5.362	40	30		IKEBHN
N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4cc5ccccc5s4)ccc23)c1	ZINC000020503201	526705734	/nfs/dbraw/zinc/70/57/34/526705734.db2.gz	BPYQBMWTULDTHV-RBBKRZOGSA-N	0	3	437.568	5.221	40	30	biogenic,in-vitro	IKEBHN
C[C@]12CC[C@H]3[C@@H](CC=C4C=C(N5CCCCC5)CC[C@@]43C)[C@@H]1C/C(=C\N1CCCCC1)C2=O	ZINC000004744041	556009206	/nfs/dbraw/zinc/00/92/06/556009206.db2.gz	NCJGURLTEUXPIK-MPGSEUOJSA-N	0	3	448.695	6.478	40	30		IKEBHN
c1ccc(C2=C/C(=N\OCCN3CCCC3)C[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1	ZINC000005104029	556032275	/nfs/dbraw/zinc/03/22/75/556032275.db2.gz	INXREGQZIJKRLL-XIUCIEDOSA-N	0	3	436.599	6.510	40	30		IKEBHN
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc21	ZINC000002464543	556801740	/nfs/dbraw/zinc/80/17/40/556801740.db2.gz	VMOSPCSOWBEFCJ-YCULYRLHSA-N	0	3	428.532	5.038	40	30		IKEBHN
CCN1CC[C@](O)(/C=C\c2ccc(C(C)C)cc2)[C@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1	ZINC000104318261	557324928	/nfs/dbraw/zinc/32/49/28/557324928.db2.gz	WZLWYHADODLHEK-RKYSAJCHSA-N	0	3	445.647	6.302	40	30		IKEBHN
CCCCc1ccc(CN2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)s1	ZINC000585294323	568632657	/nfs/dbraw/zinc/63/26/57/568632657.db2.gz	PNRGUJNETNCNIO-UHFFFAOYSA-N	0	3	431.609	5.876	40	30		IKEBHN
CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCCN3CCCCC3)n2)cc1	ZINC000006090115	568821935	/nfs/dbraw/zinc/82/19/35/568821935.db2.gz	HFWWEJZKHMIBEY-UHFFFAOYSA-N	0	3	443.616	6.264	40	30		IKEBHN
C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(Cc2ccccn2)CC1	ZINC000257296966	569278349	/nfs/dbraw/zinc/27/83/49/569278349.db2.gz	RFFGFRJZISBDJG-UHFFFAOYSA-N	0	3	439.603	5.184	40	30		IKEBHN
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)Oc1ccccc1)c1ccnc2ccc(OC)cc21	ZINC000095871229	123396415	/nfs/dbraw/zinc/39/64/15/123396415.db2.gz	QYPJZCMPIALCAQ-KBFVSZBXSA-N	0	3	444.531	5.397	40	30		IKEBHN
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1cc2ccccc2o1)Cc1cc2ccccc2o1	ZINC000020462752	519300882	/nfs/dbraw/zinc/30/08/82/519300882.db2.gz	OTZLGHULPFHRHI-AWRGLXIESA-N	0	3	426.560	6.078	40	30	biogenic,in-vitro	IKEBHN
CCCCCCCCCCCCCCCCCC1=Nn2c(nc3cnc4ccccc4c32)C1	ZINC000059662833	519993006	/nfs/dbraw/zinc/99/30/06/519993006.db2.gz	SOJJKRWIGKCLFX-UHFFFAOYSA-N	0	3	446.683	8.606	40	30		IKEBHN
N#CC(C(=O)CCCC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(Cl)cc1Cl	ZINC000001614000	526490073	/nfs/dbraw/zinc/49/00/73/526490073.db2.gz	BQXODNMEUYOOAQ-CQSZACIVSA-N	0	3	444.145	6.285	40	30		IKEBHN
C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1CCCC[C@@H]1C	ZINC000009186722	555510086	/nfs/dbraw/zinc/51/00/86/555510086.db2.gz	KXDYHZVEOJTNPL-VALHTMQASA-N	0	3	441.656	6.539	40	30		IKEBHN
N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	ZINC000003991118	555952110	/nfs/dbraw/zinc/95/21/10/555952110.db2.gz	MEEJEEVTIVAOJP-UHFFFAOYSA-N	0	3	445.006	5.913	40	30	in-vitro	IKEBHN
O=C(/C(=C/c1ccc2c(c1)OCO2)c1ccccc1)c1ccc(OCCN2CCCC2)cc1	ZINC000008627256	556193828	/nfs/dbraw/zinc/19/38/28/556193828.db2.gz	LFXXYWDJQRZCLJ-XIEYBQDHSA-N	0	3	441.527	5.313	40	30		IKEBHN
CCN1CC[C@](O)(/C=C/c2ccc(C(C)C)cc2)[C@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1	ZINC000104318265	557324909	/nfs/dbraw/zinc/32/49/09/557324909.db2.gz	WZLWYHADODLHEK-MCHAKECOSA-N	0	3	445.647	6.302	40	30		IKEBHN
CCN1CC[C@](O)(/C=C\c2ccc(C(C)C)cc2)[C@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1	ZINC000104318255	557324937	/nfs/dbraw/zinc/32/49/37/557324937.db2.gz	WZLWYHADODLHEK-WHQQEFSKSA-N	0	3	445.647	6.302	40	30		IKEBHN
C=CCc1cc(-c2cc(CC=C)c([O-])c(C[NH+](CC)CC)c2)cc(C[NH+](CC)CC)c1[O-]	ZINC000004215006	562942714	/nfs/dbraw/zinc/94/27/14/562942714.db2.gz	DQNIWUUHJSXGHW-UHFFFAOYSA-N	0	3	436.640	5.905	40	30	in-man	IKEBHN
CC(C)Cc1ccc(CN2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)s1	ZINC000585295180	568632234	/nfs/dbraw/zinc/63/22/34/568632234.db2.gz	OORQSXQUHUFYIF-UHFFFAOYSA-N	0	3	437.638	5.793	40	30		IKEBHN
CC(C)Cc1ccc(CN2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)s1	ZINC000585293437	568632915	/nfs/dbraw/zinc/63/29/15/568632915.db2.gz	HLIXUZOTDUFMCA-UHFFFAOYSA-N	0	3	431.609	5.731	40	30		IKEBHN
Cc1ccc([C@@H]2[C@H](Cc3ccccc3)N3C=Cc4ccccc4[C@H]3[C@@]2(C#N)C(N)=O)c(C)c1	ZINC000247860726	569270259	/nfs/dbraw/zinc/27/02/59/569270259.db2.gz	FVNDPQVCVJFAHY-UMNYJUJISA-N	0	3	433.555	5.035	40	30		IKEBHN
CCCCc1ccc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)s1	ZINC000585294764	569583626	/nfs/dbraw/zinc/58/36/26/569583626.db2.gz	JTNSTUDLWSUNIH-UHFFFAOYSA-N	0	3	437.638	5.937	40	30		IKEBHN
C/C(=N\c1cc([N+](=O)[O-])ccc1C)N1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000057481075	518472657	/nfs/dbraw/zinc/47/26/57/518472657.db2.gz	PDSPHFYWCGATNH-SZXQPVLSSA-N	0	3	428.536	5.360	40	30		IKEBHN
CCCCCCCCCCCCCCCCn1cc([C@H](O)CN(C)C)c2ccccc21	ZINC000095763103	520004099	/nfs/dbraw/zinc/00/40/99/520004099.db2.gz	RYGFJZXKJORPHO-MUUNZHRXSA-N	0	3	428.705	7.718	40	30		IKEBHN
CCN1CC[C@](O)(/C=C/c2ccc(C(C)C)cc2)[C@H](C(=O)C=Cc2ccc(C(C)C)cc2)C1	ZINC000005845837	556067626	/nfs/dbraw/zinc/06/76/26/556067626.db2.gz	WZLWYHADODLHEK-VOQUVXPZSA-N	0	3	445.647	6.302	40	30		IKEBHN
N#CC(C(=O)CCCC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(Cl)cc1Cl	ZINC000008655410	556196896	/nfs/dbraw/zinc/19/68/96/556196896.db2.gz	BQXODNMEUYOOAQ-AWEZNQCLSA-N	0	3	444.145	6.285	40	30		IKEBHN
O=C(NCCCCC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)c1ccccc1	ZINC000032594719	556542169	/nfs/dbraw/zinc/54/21/69/556542169.db2.gz	WDUYMQIMUDQAIO-ZKZPFDSASA-N	0	3	443.572	5.423	40	30		IKEBHN
CCCCCCCCNCc1cc(Br)ccc1OCc1ccccc1Cl	ZINC000102561968	557303785	/nfs/dbraw/zinc/30/37/85/557303785.db2.gz	OOUWOGDYPCSCKW-UHFFFAOYSA-N	0	3	438.837	7.132	40	30		IKEBHN
CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118918727	557493341	/nfs/dbraw/zinc/49/33/41/557493341.db2.gz	LCHQKKCWNVVBHJ-LPCDCZLASA-N	0	3	441.656	5.552	40	30		IKEBHN
CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1	ZINC000002003883	562925542	/nfs/dbraw/zinc/92/55/42/562925542.db2.gz	KIRGLCXNEVICOG-SOFGYWHQSA-N	0	3	449.685	7.483	40	30	investigational	IKEBHN
C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(Cc2ccncc2)CC1	ZINC000257344903	569279981	/nfs/dbraw/zinc/27/99/81/569279981.db2.gz	ZZCRRUALNYLIJH-UHFFFAOYSA-N	0	3	439.603	5.184	40	30		IKEBHN