smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCSC1=[NH+]C(C)(C)C[C@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)N1	ZINC000004535706	212079393	/nfs/dbraw/zinc/07/93/93/212079393.db2.gz	PEDQZAYYCYICDC-OFNKIYASSA-N	1	1	394.540	5.158	40	30		GKEBMO
C[N@@H+](CC#C[C@@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1	ZINC000002100938	209167825	/nfs/dbraw/zinc/16/78/25/209167825.db2.gz	VSJACZVSLVSJHV-GVUKDKGQSA-N	1	1	389.539	5.219	40	30		GKEBMO
C[C@@H]1[C@H](c2ccccc2)[N@H+](C)[C@@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1	ZINC000013151753	209164904	/nfs/dbraw/zinc/16/49/04/209164904.db2.gz	HMVLFUWQWMPWKQ-ACVXAWIMSA-N	1	1	395.546	5.469	40	30		GKEBMO
O/N=C1/CCCCCCCCCC[C@H]1[NH+]1CCN(c2ccccc2Cl)CC1	ZINC000100950503	136189385	/nfs/dbraw/zinc/18/93/85/136189385.db2.gz	XNOULDUJRSBNPK-JZBNPYPUSA-N	1	1	391.987	5.575	40	30		GKEBMO
N#Cc1c2c(sc1N=CC1=CC(=[NH+]Nc3ccccc3)C=CC1=O)CCCC2	ZINC000408740227	534767744	/nfs/dbraw/zinc/76/77/44/534767744.db2.gz	JIPXDHPMKBENDZ-IPIVFHEZSA-N	1	1	386.480	6.370	40	30		GKEBMO
C#CCn1c(C)c(/C=[NH+]/CCNc2cccc3ccccc32)c2cc(C)ccc21	ZINC000409050373	527177458	/nfs/dbraw/zinc/17/74/58/527177458.db2.gz	VCTIYGWYJLXACB-OVVQPSECSA-N	1	1	379.507	5.576	40	30		GKEBMO
CC1=CC(C)(C)N(C(C)C)c2ccc(/C=[NH+]\NC(=S)Nc3ccccc3)cc21	ZINC000223480361	528095861	/nfs/dbraw/zinc/09/58/61/528095861.db2.gz	DVQMWQXOZCWRSH-IWIPYMOSSA-N	1	1	392.572	5.417	40	30		GKEBMO
C=CCc1cc(C[N@H+]2CCC[C@@H]2c2cc3cccnc3[nH]2)cc(OC)c1OCC	ZINC000012222178	570236393	/nfs/dbraw/zinc/23/63/93/570236393.db2.gz	ICZHPSUUJZTUBH-OAQYLSRUSA-N	1	1	391.515	5.036	40	30		GKEBMO
C=CCOc1cccc(NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)c1	ZINC000408574065	570327278	/nfs/dbraw/zinc/32/72/78/570327278.db2.gz	IEKJZONHLTUEDC-UHFFFAOYSA-N	1	1	398.506	5.062	40	30		GKEBMO
C(=N\N1CC[NH+](Cc2ccccc2)CC1)\c1c2ccccc2cc2ccccc21	ZINC000028349849	570458761	/nfs/dbraw/zinc/45/87/61/570458761.db2.gz	ZJNUROJTMAOEDO-DIBXZPPDSA-N	1	1	379.507	5.145	40	30		GKEBMO
CC(C)N1c2ccc(/C=[NH+]\NC(=S)Nc3ccccc3)cc2[C@@H](C)CC1(C)C	ZINC000223548184	570470800	/nfs/dbraw/zinc/47/08/00/570470800.db2.gz	IWTJTEXMIUGWPN-HZRSJKMUSA-N	1	1	394.588	5.508	40	30		GKEBMO
N#Cc1c(/N=C/c2cccc(F)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2	ZINC000016479905	570926110	/nfs/dbraw/zinc/92/61/10/570926110.db2.gz	JBNRKLHIIYNOEE-DHRITJCHSA-N	1	1	375.472	5.068	40	30		GKEBMO
N#Cc1c(/N=C/c2cccc(F)c2)sc2c1CC[N@H+](Cc1ccccc1)C2	ZINC000016479905	570926114	/nfs/dbraw/zinc/92/61/14/570926114.db2.gz	JBNRKLHIIYNOEE-DHRITJCHSA-N	1	1	375.472	5.068	40	30		GKEBMO
C[C@@H]1[C@H]2CC[C@H](C)C[N@H+]2[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12	ZINC000122614333	231025477	/nfs/dbraw/zinc/02/54/77/231025477.db2.gz	XRXKXXULHUCVCA-OGMJMOSOSA-N	1	1	395.631	5.863	40	30		GKEBMO
N#Cc1c(NC(=O)C[NH+]2CCCCCC2)oc(-c2ccccc2)c1-c1ccccc1	ZINC000408582673	231067152	/nfs/dbraw/zinc/06/71/52/231067152.db2.gz	OTIRKEYRYSSTNC-UHFFFAOYSA-N	1	1	399.494	5.300	40	30		GKEBMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)[C@H]3C[C@@H]12	ZINC000085868031	209234755	/nfs/dbraw/zinc/23/47/55/209234755.db2.gz	VXTVLBRGOQKEPU-SMIYNLNTSA-N	1	1	385.592	5.201	40	30		GKEBMO
O/N=C1/CCCCCCCCCC[C@@H]1[NH+]1CCN(c2ccccc2F)CC1	ZINC000100964709	136189374	/nfs/dbraw/zinc/18/93/74/136189374.db2.gz	VWJRSVMGHLTASD-ATHPHSJWSA-N	1	1	375.532	5.061	40	30		GKEBMO
C[N@@H+](CCC(=O)/C(=C\c1ccccc1)c1ccc(Cl)cc1)Cc1ccccc1	ZINC000017147375	522675547	/nfs/dbraw/zinc/67/55/47/522675547.db2.gz	LONJEUANXZHGKA-MOHJPFBDSA-N	1	1	389.926	5.972	40	30		GKEBMO
CC(C)(C)[N@@H+](CC#CC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1	ZINC000096194470	526277797	/nfs/dbraw/zinc/27/77/97/526277797.db2.gz	GHEHDJXFFDPHII-UHFFFAOYSA-N	1	1	383.535	5.227	40	30		GKEBMO
C=CCn1c(C)c(/C=[NH+]/CCNc2cccc3ccccc32)c2cc(C)ccc21	ZINC000409040384	527292100	/nfs/dbraw/zinc/29/21/00/527292100.db2.gz	TZGJKRYAVLLJNG-OVVQPSECSA-N	1	1	381.523	6.128	40	30		GKEBMO
C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)C2	ZINC000004837357	570633778	/nfs/dbraw/zinc/63/37/78/570633778.db2.gz	PBANIAXWFLATDN-AOYPEHQESA-N	1	1	387.567	5.217	40	30		GKEBMO
C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)C2	ZINC000004844079	570634022	/nfs/dbraw/zinc/63/40/22/570634022.db2.gz	HTAKNOHRSLCONI-LGPLSSKUSA-N	1	1	379.588	5.359	40	30		GKEBMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)[C@H]3C[C@@H]12	ZINC000005727751	570664741	/nfs/dbraw/zinc/66/47/41/570664741.db2.gz	VXTVLBRGOQKEPU-VQLNUFJUSA-N	1	1	385.592	5.201	40	30		GKEBMO
Cc1c(/C=[NH+]/CCNc2cccc3ccccc32)c2cccc(C)c2n1C(C)C	ZINC000409029473	231149272	/nfs/dbraw/zinc/14/92/72/231149272.db2.gz	AFKLYMNLUCNFAX-WPWMEQJKSA-N	1	1	383.539	6.523	40	30		GKEBMO
CC[C@@H](C)n1c(C)c(/C=[NH+]/CCNc2cccc3ccccc32)c2cccc(C)c21	ZINC000409033282	529437176	/nfs/dbraw/zinc/43/71/76/529437176.db2.gz	KQUOAKILXBHVTK-CLCAUBNZSA-N	1	1	397.566	6.913	40	30		GKEBMO
O=C(/N=C(\[NH+]=C(\c1ccccc1)N1CCCCC1)c1ccccc1)c1ccccc1	ZINC000018208701	221389693	/nfs/dbraw/zinc/38/96/93/221389693.db2.gz	SYIHPIKZKVSORJ-AIBSEEBTSA-N	1	1	395.506	5.206	40	30		GKEBMO
O/N=C1/CCCCCCCCCC[C@H]1[NH+]1CCN(c2ccccc2F)CC1	ZINC000100964707	136189339	/nfs/dbraw/zinc/18/93/39/136189339.db2.gz	VWJRSVMGHLTASD-JZBNPYPUSA-N	1	1	375.532	5.061	40	30		GKEBMO
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)N1CC[NH+](C)CC1	ZINC000104109787	520047731	/nfs/dbraw/zinc/04/77/31/520047731.db2.gz	NSJGDYUFCVUWFO-YADHBBJMSA-N	1	1	380.617	5.009	40	30		GKEBMO
CCN1c2cc(C)c(/C=[NH+]\NC(=S)Nc3ccccc3)cc2C(C)=CC1(C)C	ZINC000208522524	527994978	/nfs/dbraw/zinc/99/49/78/527994978.db2.gz	XRJNGFOHNNMMRY-IWIPYMOSSA-N	1	1	392.572	5.337	40	30		GKEBMO
C[N@@H+](CCC(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1)Cc1ccccc1	ZINC000001569712	570265011	/nfs/dbraw/zinc/26/50/11/570265011.db2.gz	VMCRRXOQEAHYJD-HKOYGPOVSA-N	1	1	389.926	5.972	40	30		GKEBMO
CCCCCCCCCCCCNC(=S)N/[NH+]=C\c1ccc(N(C)C)cc1	ZINC000104380341	570302194	/nfs/dbraw/zinc/30/21/94/570302194.db2.gz	WJPIPSIPUPMPDI-CLCOLTQESA-N	1	1	390.641	5.472	40	30		GKEBMO
c1ccc2c(c1)CN(c1ccc3ccccc3c1)/C2=[NH+]\c1ccc2ccccc2c1	ZINC000004709886	570396716	/nfs/dbraw/zinc/39/67/16/570396716.db2.gz	HKGOVKHLSVZTJI-ZIADKAODSA-N	1	1	384.482	7.092	40	30		GKEBMO
C[N@@H+](CCC(=O)/C(=C/c1ccccc1)c1ccc(Cl)cc1)Cc1ccccc1	ZINC000001733649	570631393	/nfs/dbraw/zinc/63/13/93/570631393.db2.gz	LONJEUANXZHGKA-HKOYGPOVSA-N	1	1	389.926	5.972	40	30		GKEBMO
CCC/[NH+]=C1/Sc2nc3cc(C)c(C)cc3cc2CN1CCc1ccccc1	ZINC000004858993	570639647	/nfs/dbraw/zinc/63/96/47/570639647.db2.gz	CCMCLRMSBNEEJB-OCOZRVBESA-N	1	1	389.568	5.768	40	30		GKEBMO
C=CCSC1=[NH+]C(C)(C)C[C@@]2(C[C@@H](c3ccccc3)Oc3cc(O)ccc32)N1	ZINC000004535710	212079546	/nfs/dbraw/zinc/07/95/46/212079546.db2.gz	PEDQZAYYCYICDC-NZQKXSOJSA-N	1	1	394.540	5.158	40	30		GKEBMO
C[N@H+]1[C@@H](c2ccccc2)CC(=NOC(=O)c2ccccc2)C[C@H]1c1ccccc1	ZINC000004963744	204097476	/nfs/dbraw/zinc/09/74/76/204097476.db2.gz	XMEJIFOWMQOPDN-PSWAGMNNSA-N	1	1	384.479	5.408	40	30		GKEBMO
C[N@@H+](CCC(=O)/C(=C\c1ccc(Cl)cc1)c1ccccc1)Cc1ccccc1	ZINC000017375710	522675141	/nfs/dbraw/zinc/67/51/41/522675141.db2.gz	VMCRRXOQEAHYJD-MOHJPFBDSA-N	1	1	389.926	5.972	40	30		GKEBMO
Cc1cccc(N[NH+]=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c1	ZINC000005571173	524529142	/nfs/dbraw/zinc/52/91/42/524529142.db2.gz	XDQHULRSFOOSHS-NHFJDJAPSA-N	1	1	377.491	6.911	40	30		GKEBMO
CC[NH+](CC)c1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1	ZINC000408910405	528292336	/nfs/dbraw/zinc/29/23/36/528292336.db2.gz	KCTRYBMNGBAVAF-UHFFFAOYSA-N	1	1	398.506	5.403	40	30		GKEBMO
Cc1cc2c(cc1/C=[NH+]\NC(=S)Nc1ccccc1)[C@H](C)CC(C)(C)N2C	ZINC000208214481	570255033	/nfs/dbraw/zinc/25/50/33/570255033.db2.gz	AHZKAGFZOPQZLC-GMPVXANTSA-N	1	1	380.561	5.038	40	30		GKEBMO
CCN1c2ccc(/C=[NH+]\NC(=S)Nc3ccccc3)cc2C(C)=CC1(C)C	ZINC000208505553	570262491	/nfs/dbraw/zinc/26/24/91/570262491.db2.gz	OBOVEBYRFJKDNQ-HAHDFKILSA-N	1	1	378.545	5.029	40	30		GKEBMO
CCCCCCCC[C@@H](C[NH+](CCCC)CCCC)N(CCCC)CCCC	ZINC000100923603	570279303	/nfs/dbraw/zinc/27/93/03/570279303.db2.gz	FBGXRVIRNTXTBB-SANMLTNESA-N	1	1	396.748	7.910	40	30		GKEBMO
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)N1CC[NH+](C)CC1	ZINC000104109792	570297749	/nfs/dbraw/zinc/29/77/49/570297749.db2.gz	NSJGDYUFCVUWFO-VXKWHMMOSA-N	1	1	380.617	5.009	40	30		GKEBMO
O=C(/N=C(\[NH+]=C(/c1ccccc1)N1CCCCC1)c1ccccc1)c1ccccc1	ZINC000104210660	570299491	/nfs/dbraw/zinc/29/94/91/570299491.db2.gz	SYIHPIKZKVSORJ-ICDOYBSHSA-N	1	1	395.506	5.206	40	30		GKEBMO
CCCCCCCCCCCCCCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000104270854	570300236	/nfs/dbraw/zinc/30/02/36/570300236.db2.gz	JQUILGRBBMHOSS-QFIPXVFZSA-N	1	1	377.569	5.506	40	30		GKEBMO
CCCCCCCCCCCCNC(=S)N/[NH+]=C/c1ccc(N(C)C)cc1	ZINC000104380348	570302225	/nfs/dbraw/zinc/30/22/25/570302225.db2.gz	WJPIPSIPUPMPDI-LYBHJNIJSA-N	1	1	390.641	5.472	40	30		GKEBMO
C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)C2	ZINC000002272225	570543431	/nfs/dbraw/zinc/54/34/31/570543431.db2.gz	PBANIAXWFLATDN-AHWVRZQESA-N	1	1	387.567	5.217	40	30		GKEBMO
C[N@@H+](CC#C[C@@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1	ZINC000004027755	570613441	/nfs/dbraw/zinc/61/34/41/570613441.db2.gz	VSJACZVSLVSJHV-FBILRYNDSA-N	1	1	389.539	5.219	40	30		GKEBMO
Cc1ccc(NC(=NCCC[NH+](C)C)C(c2ccccc2)c2ccccc2)cc1	ZINC000001590082	212250085	/nfs/dbraw/zinc/25/00/85/212250085.db2.gz	GKKVCRLWNHYYPB-UHFFFAOYSA-N	1	1	385.555	5.589	40	30		GKEBMO
C=CCSC1=[NH+]C(C)(C)C[C@]2(C[C@@H](c3ccccc3)Oc3cc(O)ccc32)N1	ZINC000004535712	212080010	/nfs/dbraw/zinc/08/00/10/212080010.db2.gz	PEDQZAYYCYICDC-REWPJTCUSA-N	1	1	394.540	5.158	40	30		GKEBMO
COc1ccc(NC(=[NH+]c2ccc(Br)cc2)c2ccccc2)cc1	ZINC000006397982	212070100	/nfs/dbraw/zinc/07/01/00/212070100.db2.gz	WNWZUNWKLOXKQJ-UHFFFAOYSA-N	1	1	381.273	5.648	40	30		GKEBMO
C[C@H]1[C@H](c2ccccc2)[N@@H+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1	ZINC000004477937	206228137	/nfs/dbraw/zinc/22/81/37/206228137.db2.gz	HMVLFUWQWMPWKQ-PMCZPQNESA-N	1	1	395.546	5.469	40	30		GKEBMO
O/N=C1/CCCCCCCCCC[C@@H]1[NH+]1CCN(c2ccccc2Cl)CC1	ZINC000100950507	136189250	/nfs/dbraw/zinc/18/92/50/136189250.db2.gz	XNOULDUJRSBNPK-ATHPHSJWSA-N	1	1	391.987	5.575	40	30		GKEBMO
CCCCCCCCCCCCCCOC(=O)[C@H]([NH3+])Cc1ccc(O)cc1	ZINC000104270853	520005250	/nfs/dbraw/zinc/00/52/50/520005250.db2.gz	JQUILGRBBMHOSS-JOCHJYFZSA-N	1	1	377.569	5.506	40	30		GKEBMO
Cc1ccc(C[NH+]2CCN(/N=C/c3cccc(Oc4ccccc4)c3)CC2)c(C)c1	ZINC000019800702	524454601	/nfs/dbraw/zinc/45/46/01/524454601.db2.gz	NQZXIRJMWCQASE-ZXVVBBHZSA-N	1	1	399.538	5.247	40	30		GKEBMO
C=CCOc1ccc(NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)cc1	ZINC000408578997	526893203	/nfs/dbraw/zinc/89/32/03/526893203.db2.gz	YABWAQSQWGSCLL-UHFFFAOYSA-N	1	1	398.506	5.062	40	30		GKEBMO
C#CCn1c(C)c(/C=[NH+]/CCNc2cccc3ccccc32)c2cccc(C)c21	ZINC000409038274	527177341	/nfs/dbraw/zinc/17/73/41/527177341.db2.gz	VCSNAEZAHBUJET-OVVQPSECSA-N	1	1	379.507	5.576	40	30		GKEBMO
C=CCn1c(C)c(/C=[NH+]/CCNc2cccc3ccccc32)c2cccc(C)c21	ZINC000409040061	527292340	/nfs/dbraw/zinc/29/23/40/527292340.db2.gz	HGRBOJGBOWHXIY-OVVQPSECSA-N	1	1	381.523	6.128	40	30		GKEBMO
CCCCCCCC[C@H](C[NH+](CCCC)CCCC)N(CCCC)CCCC	ZINC000100923605	570279212	/nfs/dbraw/zinc/27/92/12/570279212.db2.gz	FBGXRVIRNTXTBB-AREMUKBSSA-N	1	1	396.748	7.910	40	30		GKEBMO
O=C(/N=C(/[NH+]=C(/c1ccccc1)N1CCCCC1)c1ccccc1)c1ccccc1	ZINC000104210667	570299417	/nfs/dbraw/zinc/29/94/17/570299417.db2.gz	SYIHPIKZKVSORJ-PLQUULKHSA-N	1	1	395.506	5.206	40	30		GKEBMO
CCCCCCCCCCCCCCCCCc1[nH+]ccn1CCOCCO	ZINC000104333910	570301615	/nfs/dbraw/zinc/30/16/15/570301615.db2.gz	ZCMBVRYSEVZTPH-UHFFFAOYSA-N	1	1	394.644	6.306	40	30		GKEBMO
CCN1c2ccc(/C=[NH+]\NC(=S)Nc3ccccc3)cc2[C@@H](C)CC1(C)C	ZINC000223531204	570469473	/nfs/dbraw/zinc/46/94/73/570469473.db2.gz	LCRNWCMFHHSZHG-VBHMAFOESA-N	1	1	380.561	5.119	40	30		GKEBMO
C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)C2	ZINC000004844078	570633740	/nfs/dbraw/zinc/63/37/40/570633740.db2.gz	HTAKNOHRSLCONI-AYRHNUGRSA-N	1	1	379.588	5.359	40	30		GKEBMO
CC(C)CN(CC(C)C)/C(=[NH+]/c1ccccc1)C(c1ccccc1)c1ccccc1	ZINC000109333787	570772420	/nfs/dbraw/zinc/77/24/20/570772420.db2.gz	PVVFUCUKJAOPFD-ZQHSETAFSA-N	1	1	398.594	7.163	40	30		GKEBMO
C[C@@H]1[C@H](c2ccccc2)[N@@H+](C)[C@H](c2ccccc2)[C@@H](C)C1(O)C#Cc1ccccc1	ZINC000013151751	570837211	/nfs/dbraw/zinc/83/72/11/570837211.db2.gz	HMVLFUWQWMPWKQ-XRPGSSHBSA-N	1	1	395.546	5.469	40	30		GKEBMO
C[C@@H]1[C@H](c2ccccc2)[N@H+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1	ZINC000004477936	570975852	/nfs/dbraw/zinc/97/58/52/570975852.db2.gz	HMVLFUWQWMPWKQ-LDPVYDQSSA-N	1	1	395.546	5.469	40	30		GKEBMO
CC1(C)C=C([C@@H](c2cccc([N+](=O)[O-])c2)[NH+]2CCCCC2)C(=O)c2ccccc21	ZINC000090646797	570998248	/nfs/dbraw/zinc/99/82/48/570998248.db2.gz	XECQFPXFFZRZDV-JOCHJYFZSA-N	1	1	390.483	5.222	40	30		GKEBMO
C[C@@H]1[C@H]2CC[C@H](C)C[N@H+]2[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21	ZINC000122614530	231024911	/nfs/dbraw/zinc/02/49/11/231024911.db2.gz	XRXKXXULHUCVCA-LAWTUVKMSA-N	1	1	395.631	5.863	40	30		GKEBMO
C#CC[N@H+](C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(C)cc3)o2)C[C@H]1C(C)C	ZINC000096617448	518255384	/nfs/dbraw/zinc/25/53/84/518255384.db2.gz	YCNHRKTUKWHORQ-VABKMULXSA-N	1	1	391.559	5.007	40	30	biogenic,in-vitro	GKEBMO
C/C(CC(=O)c1ccccc1)=[NH+]\CCCCC/N=C(/C)CC(=O)c1ccccc1	ZINC000101811620	518474607	/nfs/dbraw/zinc/47/46/07/518474607.db2.gz	FNNLPTYQRNVYRT-QRNPONQASA-N	1	1	390.527	5.625	40	30		GKEBMO
C/C(CC(=O)c1ccccc1)=N\CCCCC/[NH+]=C(/C)CC(=O)c1ccccc1	ZINC000101811620	518474613	/nfs/dbraw/zinc/47/46/13/518474613.db2.gz	FNNLPTYQRNVYRT-QRNPONQASA-N	1	1	390.527	5.625	40	30		GKEBMO
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)N1CC[NH+](C)CC1	ZINC000104109797	520047231	/nfs/dbraw/zinc/04/72/31/520047231.db2.gz	NSJGDYUFCVUWFO-FGZHOGPDSA-N	1	1	380.617	5.009	40	30		GKEBMO
Cc1ccccc1/[NH+]=C(\c1ccccc1)N(Cc1ccccc1)c1ccccc1	ZINC000005589902	525041086	/nfs/dbraw/zinc/04/10/86/525041086.db2.gz	NVQXWXDZFROXJK-BYYHNAKLSA-N	1	1	376.503	6.780	40	30		GKEBMO
Cc1ccccc1N[NH+]=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1	ZINC000005571316	525219276	/nfs/dbraw/zinc/21/92/76/525219276.db2.gz	NAHYTSQIFBGCMH-NHFJDJAPSA-N	1	1	377.491	6.911	40	30		GKEBMO
N=C(Nc1ccccc1)SCCCCCCSC(=[NH2+])Nc1ccccc1	ZINC000017290146	526828887	/nfs/dbraw/zinc/82/88/87/526828887.db2.gz	DMDJZHDAMJOOKQ-UHFFFAOYSA-N	1	1	386.590	5.706	40	30		GKEBMO
O=C(/N=C(/[NH+]=C(\c1ccccc1)N1CCCCC1)c1ccccc1)c1ccccc1	ZINC000017123565	527660225	/nfs/dbraw/zinc/66/02/25/527660225.db2.gz	SYIHPIKZKVSORJ-XDRLXRPISA-N	1	1	395.506	5.206	40	30		GKEBMO
CCCn1c(C)c(/C=[NH+]/CCNc2cccc3ccccc32)c2cccc(C)c21	ZINC000409034455	528810137	/nfs/dbraw/zinc/81/01/37/528810137.db2.gz	NWMTUQIOALKEOE-OVVQPSECSA-N	1	1	383.539	6.352	40	30		GKEBMO
C=CCc1cc(C[N@H+]2CCC[C@H]2c2cc3cccnc3[nH]2)cc(OC)c1OCC	ZINC000012222179	570236062	/nfs/dbraw/zinc/23/60/62/570236062.db2.gz	ICZHPSUUJZTUBH-NRFANRHFSA-N	1	1	391.515	5.036	40	30		GKEBMO
Cc1cc2c(cc1/C=[NH+]\NC(=S)Nc1ccccc1)[C@@H](C)CC(C)(C)N2C	ZINC000208214525	570255372	/nfs/dbraw/zinc/25/53/72/570255372.db2.gz	AHZKAGFZOPQZLC-ZGWJWYQGSA-N	1	1	380.561	5.038	40	30		GKEBMO
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4C[C@]5(C)C[C@H]4CC(C)(C)C5)[C@H]3C[C@@H]12	ZINC000004026852	570613476	/nfs/dbraw/zinc/61/34/76/570613476.db2.gz	VXTVLBRGOQKEPU-CFJIYAGKSA-N	1	1	385.592	5.201	40	30		GKEBMO
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N(c1nc3ccccc3s1)[NH2+]2	ZINC000008558961	570770890	/nfs/dbraw/zinc/77/08/90/570770890.db2.gz	SUGFMWDLFOYBCN-IBGZPJMESA-N	1	1	381.888	5.023	40	30		GKEBMO
C[N@@H+](CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1	ZINC000012658981	570810181	/nfs/dbraw/zinc/81/01/81/570810181.db2.gz	VSJACZVSLVSJHV-CWDLOFLHSA-N	1	1	389.539	5.219	40	30		GKEBMO
C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@H](OC(=O)c1ccccc1)c1ccnc2ccccc21	ZINC000003998738	291144089	/nfs/dbraw/zinc/14/40/89/291144089.db2.gz	XOEFQGQIXMPRIN-GWSAJCRFSA-N	1	1	398.506	5.029	40	30	biogenic,in-vitro	GKEBMO
Cc1ccc(NC(=[NH+]c2ccccc2)C(c2ccccc2)c2ccccc2)cc1	ZINC000001590083	212251181	/nfs/dbraw/zinc/25/11/81/212251181.db2.gz	QDKDQXZZOMEOFD-UHFFFAOYSA-N	1	1	376.503	6.969	40	30		GKEBMO
C[C@@H]1[C@@H](c2ccccc2)[N@H+](C)[C@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1	ZINC000004477938	206227990	/nfs/dbraw/zinc/22/79/90/206227990.db2.gz	HMVLFUWQWMPWKQ-UDJZHULISA-N	1	1	395.546	5.469	40	30		GKEBMO
C/C(CC(=O)c1ccccc1)=N/CCCCC/[NH+]=C(/C)CC(=O)c1ccccc1	ZINC000005502773	518473366	/nfs/dbraw/zinc/47/33/66/518473366.db2.gz	FNNLPTYQRNVYRT-AQPNWFMJSA-N	1	1	390.527	5.625	40	30		GKEBMO
CCCCCCCCCCCCCCCCCCNc1nc(N)nc(N)[nH+]1	ZINC000100253638	519997721	/nfs/dbraw/zinc/99/77/21/519997721.db2.gz	YVQGTGVCLMMSTL-UHFFFAOYSA-N	1	1	378.609	5.709	40	30		GKEBMO
CCOC(=O)c1ccc(NC(CCSc2ccccc2)=[NH+]C(C)(C)C)cc1	ZINC000017123205	521461932	/nfs/dbraw/zinc/46/19/32/521461932.db2.gz	PSQADHADUSKUIY-UHFFFAOYSA-N	1	1	384.545	5.464	40	30		GKEBMO
CCCn1c(C)c(/C=[NH+]/CCNc2cccc3ccccc32)c2cc(C)ccc21	ZINC000409048355	528809646	/nfs/dbraw/zinc/80/96/46/528809646.db2.gz	OBAKLXFXEOXMHS-OVVQPSECSA-N	1	1	383.539	6.352	40	30		GKEBMO
CC[C@H](C)n1c(C)c(/C=[NH+]/CCNc2cccc3ccccc32)c2cccc(C)c21	ZINC000409033283	529285024	/nfs/dbraw/zinc/28/50/24/529285024.db2.gz	KQUOAKILXBHVTK-FNVGFWRISA-N	1	1	397.566	6.913	40	30		GKEBMO
CCN1c2cc(C)c(/C=[NH+]\NC(=S)Nc3ccccc3)cc2[C@@H](C)CC1(C)C	ZINC000223576373	570472284	/nfs/dbraw/zinc/47/22/84/570472284.db2.gz	IRPXKJWXYNHDPP-HZRSJKMUSA-N	1	1	394.588	5.428	40	30		GKEBMO
C[N@@H+](CC#C[C@@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1	ZINC000004027754	570613384	/nfs/dbraw/zinc/61/33/84/570613384.db2.gz	VSJACZVSLVSJHV-NOOIUNMQSA-N	1	1	389.539	5.219	40	30		GKEBMO
C=CCSC1=[NH+]C(C)(C)C[C@@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)N1	ZINC000004535704	212079451	/nfs/dbraw/zinc/07/94/51/212079451.db2.gz	PEDQZAYYCYICDC-NFBKMPQASA-N	1	1	394.540	5.158	40	30		GKEBMO
Cn1c2ccccc2c2cc(/C=N/c3sc4c(c3C#N)CC[N@@H+](C)C4)ccc21	ZINC000001100460	206352319	/nfs/dbraw/zinc/35/23/19/206352319.db2.gz	OFZYGZQIRHTNSI-DHRITJCHSA-N	1	1	384.508	5.003	40	30		GKEBMO
Cn1c2ccccc2c2cc(/C=N/c3sc4c(c3C#N)CC[N@H+](C)C4)ccc21	ZINC000001100460	206352322	/nfs/dbraw/zinc/35/23/22/206352322.db2.gz	OFZYGZQIRHTNSI-DHRITJCHSA-N	1	1	384.508	5.003	40	30		GKEBMO
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)N1CC[NH+](C)CC1	ZINC000104109802	520047908	/nfs/dbraw/zinc/04/79/08/520047908.db2.gz	NSJGDYUFCVUWFO-FCHUYYIVSA-N	1	1	380.617	5.009	40	30		GKEBMO
C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)C2	ZINC000013764891	525355402	/nfs/dbraw/zinc/35/54/02/525355402.db2.gz	HTAKNOHRSLCONI-RNXOBYDBSA-N	1	1	379.588	5.359	40	30		GKEBMO
CC1CC[NH+](CC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1	ZINC000408526471	528232875	/nfs/dbraw/zinc/23/28/75/528232875.db2.gz	BMSXFUQQSIJXBT-UHFFFAOYSA-N	1	1	399.494	5.156	40	30		GKEBMO
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)N(c1nc3ccccc3s1)[NH2+]2	ZINC000008558959	570770961	/nfs/dbraw/zinc/77/09/61/570770961.db2.gz	SUGFMWDLFOYBCN-LJQANCHMSA-N	1	1	381.888	5.023	40	30		GKEBMO
C(=N/Cc1ccccc1)\c1ccccc1-c1ccccc1/C=[NH+]/Cc1ccccc1	ZINC000018205984	570951500	/nfs/dbraw/zinc/95/15/00/570951500.db2.gz	RWFUQMSVHGTTMK-VFIVCBTMSA-N	1	1	388.514	6.592	40	30		GKEBMO
CC1(C)C=C([C@H](c2cccc([N+](=O)[O-])c2)[NH+]2CCCCC2)C(=O)c2ccccc21	ZINC000090646803	570998323	/nfs/dbraw/zinc/99/83/23/570998323.db2.gz	XECQFPXFFZRZDV-QFIPXVFZSA-N	1	1	390.483	5.222	40	30		GKEBMO