smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](O)C[N@H+]1CCN(CC(=O)N(CCC#N)CCC#N)C[C@H]1C	ZINC000247206366	238161315	/nfs/dbraw/zinc/16/13/15/238161315.db2.gz	PHYWKVBCTRUXPR-CABCVRRESA-N	1	1	321.425	0.029	10	30		DCEEMO
N#C[C@H]1CN(C(=O)NC[C@@H]2CC[N@H+](C3CC3)C2)CCN1C1CC1	ZINC000377677765	239240842	/nfs/dbraw/zinc/24/08/42/239240842.db2.gz	RZABFEAWNVBTEN-BBRMVZONSA-N	1	1	317.437	0.852	10	30		DCEEMO
N#Cc1ccc([C@H](O)C[N@H+]2CC[C@@H](N3CCOCC3)C2)cc1	ZINC000246142082	395942525	/nfs/dbraw/zinc/94/25/25/395942525.db2.gz	RIADLMMFRRUACN-IAGOWNOFSA-N	1	1	301.390	0.998	10	30		DCEEMO
N#Cc1cc(F)ccc1NC(=O)C(=O)N1CC[N@H+]2CCC[C@H]2C1	ZINC000176010205	396147813	/nfs/dbraw/zinc/14/78/13/396147813.db2.gz	RAIKNUMZIBANOV-ZDUSSCGKSA-N	1	1	316.336	0.942	10	30		DCEEMO
CN(C)C(=O)[C@H]1CCC[N@H+]1C[C@H](O)COc1ccc(C#N)cc1	ZINC000078255120	396240584	/nfs/dbraw/zinc/24/05/84/396240584.db2.gz	WSVTYJVSQSVTAI-GOEBONIOSA-N	1	1	317.389	0.851	10	30		DCEEMO
C=CCC1(C(=O)NCCC(=O)N2CC[NH+](C)CC2)CCOCC1	ZINC000515414396	396505313	/nfs/dbraw/zinc/50/53/13/396505313.db2.gz	CKDMNDUEYBKGQX-UHFFFAOYSA-N	1	1	323.437	0.640	10	30		DCEEMO
C=C(C)[C@@H](CO)[N@@H+](C)CC(=O)N1CCC[C@H](C(=O)OCC)C1	ZINC000611237155	396841684	/nfs/dbraw/zinc/84/16/84/396841684.db2.gz	AEEGTPXAGCOBBS-UONOGXRCSA-N	1	1	312.410	0.657	10	30		DCEEMO
C=C(C)[C@@H](CO)[N@H+](C)CC(=O)N1CCC[C@H](C(=O)OCC)C1	ZINC000611237155	396841687	/nfs/dbraw/zinc/84/16/87/396841687.db2.gz	AEEGTPXAGCOBBS-UONOGXRCSA-N	1	1	312.410	0.657	10	30		DCEEMO
C=C[C@@H](O)C(=O)Nc1cccc(CC(=O)N2CC[NH+](C)CC2)c1	ZINC000611802287	396932429	/nfs/dbraw/zinc/93/24/29/396932429.db2.gz	HXQZFQWELURESK-OAHLLOKOSA-N	1	1	317.389	0.489	10	30		DCEEMO
C=CC[C@@H]1CC[N@H+](CC(=O)c2c(N)n(CC)c(=O)[nH]c2=O)C1	ZINC000625704441	396982487	/nfs/dbraw/zinc/98/24/87/396982487.db2.gz	SXJXCWNQMXRUMD-SNVBAGLBSA-N	1	1	306.366	0.632	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)NC[C@@H]1CC[N@@H+]1C(C)(C)C	ZINC000612413662	397047989	/nfs/dbraw/zinc/04/79/89/397047989.db2.gz	CRVFVJNKHPJFLJ-ZDUSSCGKSA-N	1	1	311.426	0.684	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CC[NH+]([C@@H](CC)CO)CC1	ZINC000612679122	397119399	/nfs/dbraw/zinc/11/93/99/397119399.db2.gz	NECRYMDSPNTKPE-LSDHHAIUSA-N	1	1	311.426	0.372	10	30		DCEEMO
C=C(C)[C@H](CO)[NH+]1CCN(c2ccc(F)cc2C(N)=O)CC1	ZINC000621382897	397383196	/nfs/dbraw/zinc/38/31/96/397383196.db2.gz	IBPWNKGKIOCDKB-HNNXBMFYSA-N	1	1	307.369	0.984	10	30		DCEEMO
C=CCNC(=O)NC(=O)CN1CCCC[C@@H]1[C@@H]1C[C@H]([NH3+])CCO1	ZINC000593729501	397434328	/nfs/dbraw/zinc/43/43/28/397434328.db2.gz	GJLCKLHNMPKROE-MCIONIFRSA-N	1	1	324.425	0.359	10	30		DCEEMO
C=CCNC(=O)C[NH2+]Cc1cc(C(=O)OC(C)(C)C)nn1C	ZINC000602584812	397443475	/nfs/dbraw/zinc/44/34/75/397443475.db2.gz	LEKYKUOGISHGIJ-UHFFFAOYSA-N	1	1	308.382	0.767	10	30		DCEEMO
CC(=O)N1CC[N@H+](C[C@H](O)CC2(C#N)CCOCC2)[C@@H](C)C1	ZINC000599310683	397398980	/nfs/dbraw/zinc/39/89/80/397398980.db2.gz	ZUNMLWRJVQXOHH-DZGCQCFKSA-N	1	1	309.410	0.610	10	30		DCEEMO
CC(=O)N1CC[N@@H+](C[C@H](O)CC2(C#N)CCOCC2)[C@@H](C)C1	ZINC000599310683	397398984	/nfs/dbraw/zinc/39/89/84/397398984.db2.gz	ZUNMLWRJVQXOHH-DZGCQCFKSA-N	1	1	309.410	0.610	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](C(=O)OC)[C@H]2CCC[C@@H]21	ZINC000599649919	397495477	/nfs/dbraw/zinc/49/54/77/397495477.db2.gz	FPRACQFOBJHXQC-AGIUHOORSA-N	1	1	323.393	0.662	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](C(=O)OC)[C@H]2CCC[C@@H]21	ZINC000599649919	397495481	/nfs/dbraw/zinc/49/54/81/397495481.db2.gz	FPRACQFOBJHXQC-AGIUHOORSA-N	1	1	323.393	0.662	10	30		DCEEMO
C[C@H]1C[N@@H+](C)CC[C@H]1N(C)S(=O)(=O)c1ccc(C#N)nc1	ZINC000246060528	287076013	/nfs/dbraw/zinc/07/60/13/287076013.db2.gz	DEGJLMBCROCJGG-SMDDNHRTSA-N	1	1	308.407	0.914	10	30		DCEEMO
C[C@@H]1CC[C@H](C(N)=O)C[N@H+]1CC(=O)N(CCC#N)CCC#N	ZINC000104076318	415621367	/nfs/dbraw/zinc/62/13/67/415621367.db2.gz	AFNQXUAJMSLGTN-OLZOCXBDSA-N	1	1	305.382	0.228	10	30		DCEEMO
C#CC[NH+]1CCC(C(=O)N2CC[N@@H+](CCOC)[C@@H](CC)C2)CC1	ZINC000117300294	415732988	/nfs/dbraw/zinc/73/29/88/415732988.db2.gz	ODOZTGGALLUVIV-KRWDZBQOSA-N	1	1	321.465	0.901	10	30		DCEEMO
CC(C)[N@@H+]1C[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)[C@@H](C)C1	ZINC000129779541	415913725	/nfs/dbraw/zinc/91/37/25/415913725.db2.gz	RQVKHHQMEBUPNM-JQWIXIFHSA-N	1	1	305.382	0.096	10	30		DCEEMO
CC(C)[N@H+]1C[C@@H](C)[C@H](NC(=O)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)C1	ZINC000329043446	416147294	/nfs/dbraw/zinc/14/72/94/416147294.db2.gz	IUZFBJAKIGZIFR-SYQHCUMBSA-N	1	1	323.441	0.931	10	30		DCEEMO
CCC(=O)N1CC[C@H](NC(=O)N2CC[C@@H]3CC[N@@H+](C)C[C@H]32)C1	ZINC000329465770	416171082	/nfs/dbraw/zinc/17/10/82/416171082.db2.gz	VRUKDVJIFGDDKE-MELADBBJSA-N	1	1	308.426	0.937	10	30		DCEEMO
C#CCNC(=O)[C@H](C)N1CC[C@@H](C[N@@H+](C)Cc2cccnc2)C1	ZINC000248648090	416333777	/nfs/dbraw/zinc/33/37/77/416333777.db2.gz	JHRALWATGUCYNM-RDJZCZTQSA-N	1	1	314.433	0.973	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@H](CN(C)Cc2cccnc2)C1	ZINC000248648090	416333778	/nfs/dbraw/zinc/33/37/78/416333778.db2.gz	JHRALWATGUCYNM-RDJZCZTQSA-N	1	1	314.433	0.973	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](CN(C)Cc2cccnc2)C1	ZINC000248648090	416333779	/nfs/dbraw/zinc/33/37/79/416333779.db2.gz	JHRALWATGUCYNM-RDJZCZTQSA-N	1	1	314.433	0.973	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)N1CC[NH2+]C[C@H]1c1cccnc1	ZINC000423636082	416533211	/nfs/dbraw/zinc/53/32/11/416533211.db2.gz	FSFRFUBJKQIFJW-HNNXBMFYSA-N	1	1	316.405	0.979	10	30		DCEEMO
N#Cc1cnccc1NCCC[NH+]1CCN(c2ncccn2)CC1	ZINC000545239863	416669402	/nfs/dbraw/zinc/66/94/02/416669402.db2.gz	HRMXJWCVJFNOAB-UHFFFAOYSA-N	1	1	323.404	0.789	10	30		DCEEMO
N#Cc1ccc(NC(=O)CC[N@H+]2CCN3CCOC[C@H]3C2)cc1	ZINC000368819078	416696232	/nfs/dbraw/zinc/69/62/32/416696232.db2.gz	RQKGIWMKBOIGLJ-MRXNPFEDSA-N	1	1	314.389	0.903	10	30		DCEEMO
C=CCn1cc(CNC(=O)N2C[C@@H](C)[N@H+](CCO)C[C@H]2C)nn1	ZINC000516647129	416732003	/nfs/dbraw/zinc/73/20/03/416732003.db2.gz	JNKZPLQDIQHMAW-CHWSQXEVSA-N	1	1	322.413	0.061	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@@H]2CCC[N@H+]2C[C@H]1C	ZINC000372587728	416938647	/nfs/dbraw/zinc/93/86/47/416938647.db2.gz	RJZUMDSNXGXCQC-UPJWGTAASA-N	1	1	300.428	0.491	10	30		DCEEMO
C=CCN(CC=C)C(=O)C[N@@H+]1C[C@H](C(=O)OCC)C2(COC2)C1	ZINC000451128487	417301842	/nfs/dbraw/zinc/30/18/42/417301842.db2.gz	XPRWBATZQVCGRR-CQSZACIVSA-N	1	1	322.405	0.699	10	30		DCEEMO
CNC(=O)[C@@H]([NH2+]CCS(=O)(=O)c1cccc(C#N)c1)C(C)C	ZINC000183645872	261116571	/nfs/dbraw/zinc/11/65/71/261116571.db2.gz	SRCMIMHFJQRHAZ-AWEZNQCLSA-N	1	1	323.418	0.692	10	30		DCEEMO
CC[N@H+]1CC[C@H](N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)[C@@H](C)C1	ZINC000266199206	276225873	/nfs/dbraw/zinc/22/58/73/276225873.db2.gz	DCUABCBMJPWLSG-AAEUAGOBSA-N	1	1	319.409	0.122	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)N[C@H]1CCCC[C@@H]1[NH+]1CCOCC1	ZINC000363775431	276909966	/nfs/dbraw/zinc/90/99/66/276909966.db2.gz	GVITWTQYIPVOTD-ILXRZTDVSA-N	1	1	311.426	0.866	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)CCCCC#N)[C@H]2C1	ZINC000408028284	277154523	/nfs/dbraw/zinc/15/45/23/277154523.db2.gz	PFQVTYPBIPDVPP-STQMWFEESA-N	1	1	301.412	0.415	10	30		DCEEMO
CC[C@H](CO)[NH+]1CCN(C(=O)Nc2ccn(CCC#N)n2)CC1	ZINC000085600959	332013498	/nfs/dbraw/zinc/01/34/98/332013498.db2.gz	VEAIXNYVFHGKNH-CYBMUJFWSA-N	1	1	320.397	0.717	10	30		DCEEMO
C[C@@H]1[C@H]([N@@H+](C)CCO)CCN1C(=O)N[C@@H]1CCc2[nH]cnc2C1	ZINC000330212421	336124839	/nfs/dbraw/zinc/12/48/39/336124839.db2.gz	KDKQCCRZSCPPGF-LALPHHSUSA-N	1	1	321.425	0.568	10	30		DCEEMO
C[C@@H]1[C@H]([N@H+](C)CCO)CCN1C(=O)N[C@@H]1CCc2nc[nH]c2C1	ZINC000330212421	336124840	/nfs/dbraw/zinc/12/48/40/336124840.db2.gz	KDKQCCRZSCPPGF-LALPHHSUSA-N	1	1	321.425	0.568	10	30		DCEEMO
C[C@@H]1[C@H]([N@@H+](C)CCO)CCN1C(=O)N[C@@H]1CCc2nc[nH]c2C1	ZINC000330212421	336124841	/nfs/dbraw/zinc/12/48/41/336124841.db2.gz	KDKQCCRZSCPPGF-LALPHHSUSA-N	1	1	321.425	0.568	10	30		DCEEMO
C=CC[C@H](CO)CNC(=O)NC1CCC([NH+]2CCNCC2)CC1	ZINC000418672038	337388666	/nfs/dbraw/zinc/38/86/66/337388666.db2.gz	LXMZXRTUFOXDTG-FHERZECASA-N	1	1	324.469	0.687	10	30		DCEEMO
C=CCn1c([C@@H]2COCCO2)nnc1N1CC[NH+](C2CC2)CC1	ZINC000548851469	341278055	/nfs/dbraw/zinc/27/80/55/341278055.db2.gz	HBAOJJXAOPRWNL-AWEZNQCLSA-N	1	1	319.409	0.836	10	30		DCEEMO
CC[C@H]1CN(S(=O)(=O)CCCCC#N)CC[N@H+]1C[C@H](C)O	ZINC000246329431	341342574	/nfs/dbraw/zinc/34/25/74/341342574.db2.gz	ZUKLYVGVBVFJBF-KBPBESRZSA-N	1	1	317.455	0.787	10	30		DCEEMO
CC[C@H]1CN(S(=O)(=O)CCCCC#N)CC[N@@H+]1C[C@H](C)O	ZINC000246329431	341342573	/nfs/dbraw/zinc/34/25/73/341342573.db2.gz	ZUKLYVGVBVFJBF-KBPBESRZSA-N	1	1	317.455	0.787	10	30		DCEEMO
C[C@H]1C[N@@H+](CCC(=O)N(C)CCC#N)C[C@H]1N1CCOCC1	ZINC000245527942	533922875	/nfs/dbraw/zinc/92/28/75/533922875.db2.gz	DFUFHJOGEYFIQL-LSDHHAIUSA-N	1	1	308.426	0.401	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N1CC(=O)N(C(C)C)C(C)(C)C1	ZINC000261933389	526370313	/nfs/dbraw/zinc/37/03/13/526370313.db2.gz	LUVBNWAYLDYAFZ-AWEZNQCLSA-N	1	1	323.485	0.987	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCn2nc(C)cc2C)CC1	ZINC000357643653	526537409	/nfs/dbraw/zinc/53/74/09/526537409.db2.gz	ACFCPFMMIRRMMV-UHFFFAOYSA-N	1	1	305.426	0.420	10	30		DCEEMO
CC(C)[C@](C)(C#N)NC(=O)CN1CCO[C@H]2CC[N@@H+](C)C[C@@H]21	ZINC000408038455	527929844	/nfs/dbraw/zinc/92/98/44/527929844.db2.gz	NENCRILGYZUFEP-DZKIICNBSA-N	1	1	308.426	0.446	10	30		DCEEMO
CCOCC[N@H+]1CCN(C(=O)Cn2cnc(C#N)n2)C[C@H]1CC	ZINC000178588127	528737350	/nfs/dbraw/zinc/73/73/50/528737350.db2.gz	NIHPKUVVCDIRQV-CYBMUJFWSA-N	1	1	320.397	0.109	10	30		DCEEMO
CC[NH+]=C(NCCN1CCCC[C@@H]1C)N1CCN(C(C)=O)CC1	ZINC000263275818	528805051	/nfs/dbraw/zinc/80/50/51/528805051.db2.gz	YJTREIVYTWELTB-HNNXBMFYSA-N	1	1	323.485	0.990	10	30		DCEEMO
C=CCCC(=O)OCC(=O)NC[C@@H]1C[N@@H+](CC(C)C)CCO1	ZINC000726651499	661662878	/nfs/dbraw/zinc/66/28/78/661662878.db2.gz	SQJSOBWQQDUOMT-CQSZACIVSA-N	1	1	312.410	0.969	10	30		DCEEMO
C#CCCCS(=O)(=O)N[C@@H]1CCC[N@@H+]2CCSC[C@H]12	ZINC000720406005	685313641	/nfs/dbraw/zinc/31/36/41/685313641.db2.gz	VATQHXGUIHMSKR-CHWSQXEVSA-N	1	1	302.465	0.899	10	30		DCEEMO
C#CCCCS(=O)(=O)N[C@@H]1CCC[N@H+]2CCSC[C@H]12	ZINC000720406005	685313647	/nfs/dbraw/zinc/31/36/47/685313647.db2.gz	VATQHXGUIHMSKR-CHWSQXEVSA-N	1	1	302.465	0.899	10	30		DCEEMO
COCC[N@H+](CCC#N)C[C@H]1CCCN(S(C)(=O)=O)C1	ZINC000093697260	395738859	/nfs/dbraw/zinc/73/88/59/395738859.db2.gz	XJXXGUBWVRDEJT-CYBMUJFWSA-N	1	1	303.428	0.520	10	30		DCEEMO
COCC[N@@H+](CCC#N)C[C@H]1CCCN(S(C)(=O)=O)C1	ZINC000093697260	395738862	/nfs/dbraw/zinc/73/88/62/395738862.db2.gz	XJXXGUBWVRDEJT-CYBMUJFWSA-N	1	1	303.428	0.520	10	30		DCEEMO
CC[C@@H]1CN(CC(=O)N(CC)CCC#N)CC[N@H+]1C[C@@H](C)O	ZINC000105827469	395780715	/nfs/dbraw/zinc/78/07/15/395780715.db2.gz	DVPWJJCVLMFRBL-HUUCEWRRSA-N	1	1	310.442	0.526	10	30		DCEEMO
N#Cc1ccc(S(=O)(=O)N2CCC[N@H+]3CCC[C@H]3C2)cn1	ZINC000252891521	396024785	/nfs/dbraw/zinc/02/47/85/396024785.db2.gz	KXJPOLDRBPRRSF-ZDUSSCGKSA-N	1	1	306.391	0.812	10	30		DCEEMO
COC[C@@H](O)C[NH+]1CCN(c2oc(C3CC3)nc2C#N)CC1	ZINC000610967902	396794604	/nfs/dbraw/zinc/79/46/04/396794604.db2.gz	WCJLBWCAAKKHMV-LBPRGKRZSA-N	1	1	306.366	0.553	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@@H]1C[N@@H+](C2CC2)C[C@@H]1C	ZINC000611648966	396903001	/nfs/dbraw/zinc/90/30/01/396903001.db2.gz	LMPPJXPAOYDGLF-GXTWGEPZSA-N	1	1	309.410	0.294	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1CC[N@H+](CCC)C1	ZINC000611999525	396977784	/nfs/dbraw/zinc/97/77/84/396977784.db2.gz	WHNQPSLVEMUGHN-IHRRRGAJSA-N	1	1	309.410	0.294	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(CC)[C@@H]1CC[N@@H+](C)C1	ZINC000612003482	396978977	/nfs/dbraw/zinc/97/89/77/396978977.db2.gz	JBHSQQAPKBOWLT-MJBXVCDLSA-N	1	1	309.410	0.246	10	30		DCEEMO
C=CCNC(=O)NC(=O)CN1CCCC[C@@H]1[C@@H]1C[C@@H]([NH3+])CCO1	ZINC000593729506	397434304	/nfs/dbraw/zinc/43/43/04/397434304.db2.gz	GJLCKLHNMPKROE-MJBXVCDLSA-N	1	1	324.425	0.359	10	30		DCEEMO
C=C(C)C[C@@H]([NH2+]C1CCN(S(C)(=O)=O)CC1)C(=O)OC	ZINC000602732714	397473492	/nfs/dbraw/zinc/47/34/92/397473492.db2.gz	CWNPKXYOBHDRSW-GFCCVEGCSA-N	1	1	304.412	0.508	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@H]1CN1CCOCC1	ZINC000109819232	415684066	/nfs/dbraw/zinc/68/40/66/415684066.db2.gz	VEFURNVDAQJKHQ-AWEZNQCLSA-N	1	1	324.425	0.185	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCCC[C@H]1CN1CCOCC1	ZINC000109819232	415684071	/nfs/dbraw/zinc/68/40/71/415684071.db2.gz	VEFURNVDAQJKHQ-AWEZNQCLSA-N	1	1	324.425	0.185	10	30		DCEEMO
C#CCC(CC#C)C(=O)N1CC[NH+]([C@H](C)CC(=O)OC)CC1	ZINC000289222355	415701007	/nfs/dbraw/zinc/70/10/07/415701007.db2.gz	NUCQJHNJUVTSMC-CQSZACIVSA-N	1	1	304.390	0.745	10	30		DCEEMO
C#CCC[NH+]1CCN([C@@H]2CCN(c3cc(C)nn3C)C2=O)CC1	ZINC000120280372	415763556	/nfs/dbraw/zinc/76/35/56/415763556.db2.gz	RGCNHGWWHIGEFG-OAHLLOKOSA-N	1	1	315.421	0.475	10	30		DCEEMO
CC(=O)N1CCC[C@](O)(C(=O)NCC[N@@H+]2CC=C(C)CC2)C1	ZINC000329078218	416148068	/nfs/dbraw/zinc/14/80/68/416148068.db2.gz	QIOHXJNYGNNTNM-MRXNPFEDSA-N	1	1	309.410	0.968	10	30		DCEEMO
CO[C@@H]1COC[C@H]1n1cc(C(=O)N[C@@H]2CC[N@@H+](C)[C@H](C)C2)nn1	ZINC000329496779	416172824	/nfs/dbraw/zinc/17/28/24/416172824.db2.gz	DXICXNSIUAXPRN-HBJVGIJOSA-N	1	1	323.397	0.652	10	30		DCEEMO
CN1CCO[C@@H]2CN(C(=O)NC[C@@H]3CCc4[nH+]ccn4C3)C[C@@H]21	ZINC000329638340	416181951	/nfs/dbraw/zinc/18/19/51/416181951.db2.gz	YYSPSLOZBMJFMH-MELADBBJSA-N	1	1	319.409	0.374	10	30		DCEEMO
CN1CCO[C@H](CNC(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)C1	ZINC000329776984	416190032	/nfs/dbraw/zinc/19/00/32/416190032.db2.gz	OQJHQTPUPGIJRW-JALIKCBVSA-N	1	1	310.442	0.836	10	30		DCEEMO
C=CCCn1cc(C[N@H+](C)CCCc2[nH]nc(N)c2C#N)nn1	ZINC000593968991	416550614	/nfs/dbraw/zinc/55/06/14/416550614.db2.gz	VDEMRZVQBFVELN-UHFFFAOYSA-N	1	1	314.397	1.096	10	30		DCEEMO
C=CCCn1cc(C[N@@H+](C)CCCc2[nH]nc(N)c2C#N)nn1	ZINC000593968991	416550617	/nfs/dbraw/zinc/55/06/17/416550617.db2.gz	VDEMRZVQBFVELN-UHFFFAOYSA-N	1	1	314.397	1.096	10	30		DCEEMO
C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNc2ccc(C#N)nn2)C1	ZINC000596549896	416584482	/nfs/dbraw/zinc/58/44/82/416584482.db2.gz	BLJNHSYWOVTJCU-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
C[N@H+]1CCN(Cc2ccccc2)[C@H](CNc2ccc(C#N)nn2)C1	ZINC000596549896	416584485	/nfs/dbraw/zinc/58/44/85/416584485.db2.gz	BLJNHSYWOVTJCU-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
CN1CC[N@H+](Cc2ccccc2)[C@H](CNc2ccc(C#N)nn2)C1	ZINC000596549896	416584488	/nfs/dbraw/zinc/58/44/88/416584488.db2.gz	BLJNHSYWOVTJCU-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
CN1CC[N@@H+](Cc2ccccc2)[C@H](CNc2ccc(C#N)nn2)C1	ZINC000596549896	416584490	/nfs/dbraw/zinc/58/44/90/416584490.db2.gz	BLJNHSYWOVTJCU-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@H]2CCCC[N@H+]2C[C@H]1C	ZINC000372589400	416940092	/nfs/dbraw/zinc/94/00/92/416940092.db2.gz	UANACQUFQLBPSA-MGPQQGTHSA-N	1	1	314.455	0.881	10	30		DCEEMO
CC(C)[C@](C)(C#N)NC(=O)CN1CCO[C@@H]2CC[N@@H+](C)C[C@H]21	ZINC000408038456	417134344	/nfs/dbraw/zinc/13/43/44/417134344.db2.gz	NENCRILGYZUFEP-FMKPAKJESA-N	1	1	308.426	0.446	10	30		DCEEMO
C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1CC(=O)NC1(C#N)CCCCC1	ZINC000408060911	417138461	/nfs/dbraw/zinc/13/84/61/417138461.db2.gz	KEYRRTWWERBHQV-QWHCGFSZSA-N	1	1	306.410	0.915	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1NC(=O)N1CC[C@@H]([NH+]2CCOCC2)[C@H]1C	ZINC000333218533	275751633	/nfs/dbraw/zinc/75/16/33/275751633.db2.gz	VNGXBKUDYDTXRN-TUVASFSCSA-N	1	1	309.410	0.835	10	30		DCEEMO
CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@@H](C)[C@@H](O)C2)CC1	ZINC000305780908	276011400	/nfs/dbraw/zinc/01/14/00/276011400.db2.gz	TZGLUUJXQRQJKM-PMPSAXMXSA-N	1	1	322.453	0.381	10	30		DCEEMO
CN1CCO[C@@H]2CN(C(=O)NC[C@@H]3CCc4[nH+]ccn4C3)C[C@H]21	ZINC000329916600	336095054	/nfs/dbraw/zinc/09/50/54/336095054.db2.gz	YYSPSLOZBMJFMH-BFHYXJOUSA-N	1	1	319.409	0.374	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCN(C)C1)N1CCS(=O)(=O)C(C)(C)C1	ZINC000261933763	526371672	/nfs/dbraw/zinc/37/16/72/526371672.db2.gz	BZAKEKXHKLDKGK-LBPRGKRZSA-N	1	1	316.471	0.023	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[NH+]1CCC(c2nccc(C)n2)CC1	ZINC000371823146	526588718	/nfs/dbraw/zinc/58/87/18/526588718.db2.gz	PVWCSHDDUKMIET-UHFFFAOYSA-N	1	1	317.393	0.976	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)N1CC[N@@H+](CCOC)[C@@H](C)C1	ZINC000247196972	526600544	/nfs/dbraw/zinc/60/05/44/526600544.db2.gz	OQSIIEQOLXDKEK-QWHCGFSZSA-N	1	1	312.414	0.039	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)N1CC[N@H+](CCOC)[C@@H](C)C1	ZINC000247196972	526600555	/nfs/dbraw/zinc/60/05/55/526600555.db2.gz	OQSIIEQOLXDKEK-QWHCGFSZSA-N	1	1	312.414	0.039	10	30		DCEEMO
C#CCCCS(=O)(=O)N[C@H]1CCC[N@@H+]2CCSC[C@H]12	ZINC000720406012	685313709	/nfs/dbraw/zinc/31/37/09/685313709.db2.gz	VATQHXGUIHMSKR-QWHCGFSZSA-N	1	1	302.465	0.899	10	30		DCEEMO
C#CCCCS(=O)(=O)N[C@H]1CCC[N@H+]2CCSC[C@H]12	ZINC000720406012	685313712	/nfs/dbraw/zinc/31/37/12/685313712.db2.gz	VATQHXGUIHMSKR-QWHCGFSZSA-N	1	1	302.465	0.899	10	30		DCEEMO
C[NH+]=C(NCCN1CCOCC1)NCCN1CCCC[C@H]1C	ZINC000303902344	685208397	/nfs/dbraw/zinc/20/83/97/685208397.db2.gz	TWDKOAVJSGMAPD-OAHLLOKOSA-N	1	1	311.474	0.358	10	30		DCEEMO
CC(C)(C)NC(=O)CN1CCC(CNC(=[NH2+])NC2CC2)CC1	ZINC000304791953	685212233	/nfs/dbraw/zinc/21/22/33/685212233.db2.gz	SLSJGSYNXTVBIM-UHFFFAOYSA-N	1	1	309.458	0.680	10	30		DCEEMO
Cc1nc2n(n1)C[C@H]([NH+]=C([O-])N1CC[C@@H]3CC[N@H+](C)C[C@@H]31)CC2	ZINC000329471106	282120433	/nfs/dbraw/zinc/12/04/33/282120433.db2.gz	ZHECWMRSDJHJNN-MJBXVCDLSA-N	1	1	318.425	0.841	10	30		DCEEMO
Cc1nc2n(n1)C[C@H](NC(=O)N1CC[C@@H]3CC[N@@H+](C)C[C@@H]31)CC2	ZINC000329471106	282120434	/nfs/dbraw/zinc/12/04/34/282120434.db2.gz	ZHECWMRSDJHJNN-MJBXVCDLSA-N	1	1	318.425	0.841	10	30		DCEEMO
Cc1nc2n(n1)C[C@H](NC(=O)N1CC[C@@H]3CC[N@H+](C)C[C@@H]31)CC2	ZINC000329471106	282120435	/nfs/dbraw/zinc/12/04/35/282120435.db2.gz	ZHECWMRSDJHJNN-MJBXVCDLSA-N	1	1	318.425	0.841	10	30		DCEEMO
CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)N(C)C[C@@H](C)C#N	ZINC000372587710	529408049	/nfs/dbraw/zinc/40/80/49/529408049.db2.gz	RIGNXFNBUFJSSF-BFHYXJOUSA-N	1	1	314.455	0.881	10	30		DCEEMO
CCc1nc(CCNC(=[NH+]C)N2CC[C@H](N3CC=CC3)C2)no1	ZINC000262800375	529733445	/nfs/dbraw/zinc/73/34/45/529733445.db2.gz	QXPLPWDVABRIPZ-ZDUSSCGKSA-N	1	1	318.425	0.696	10	30		DCEEMO
C[C@@H](C(=O)Nc1ccccc1C#N)N1CC[N@H+](CCO)[C@H](C)C1	ZINC000187651554	200139867	/nfs/dbraw/zinc/13/98/67/200139867.db2.gz	WYWUWWXQPTYVQT-KGLIPLIRSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@@H](C(=O)Nc1ccccc1C#N)N1CC[N@@H+](CCO)[C@H](C)C1	ZINC000187651554	200139869	/nfs/dbraw/zinc/13/98/69/200139869.db2.gz	WYWUWWXQPTYVQT-KGLIPLIRSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[N@H+](CCO)[C@@H](C)C1	ZINC000187718902	200148445	/nfs/dbraw/zinc/14/84/45/200148445.db2.gz	GJEKVMLQGBUZDC-KBPBESRZSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000187718902	200148446	/nfs/dbraw/zinc/14/84/46/200148446.db2.gz	GJEKVMLQGBUZDC-KBPBESRZSA-N	1	1	316.405	0.884	10	30		DCEEMO
COC(=O)CC[N@@H+]1CCN(C(=O)c2cc(C#N)cn2C)[C@H](C)C1	ZINC000091630883	193082312	/nfs/dbraw/zinc/08/23/12/193082312.db2.gz	PGMYYEVXHORFLK-GFCCVEGCSA-N	1	1	318.377	0.606	10	30		DCEEMO
COC(=O)CC[N@H+]1CCN(C(=O)c2cc(C#N)cn2C)[C@H](C)C1	ZINC000091630883	193082313	/nfs/dbraw/zinc/08/23/13/193082313.db2.gz	PGMYYEVXHORFLK-GFCCVEGCSA-N	1	1	318.377	0.606	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3cccnc3C#N)[C@@H]2C1	ZINC000284887461	131119354	/nfs/dbraw/zinc/11/93/54/131119354.db2.gz	FILLTEPAKGFOBS-OLZOCXBDSA-N	1	1	322.390	0.047	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3cccnc3C#N)[C@@H]2C1	ZINC000284887461	131119356	/nfs/dbraw/zinc/11/93/56/131119356.db2.gz	FILLTEPAKGFOBS-OLZOCXBDSA-N	1	1	322.390	0.047	10	30		DCEEMO
C#CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CC1	ZINC000091480367	395725170	/nfs/dbraw/zinc/72/51/70/395725170.db2.gz	ATWMVAMJGSPYEE-UHFFFAOYSA-N	1	1	302.334	0.839	10	30		DCEEMO
C[C@H]1CN(C(=O)c2ccnc(C#N)c2)CC[N@H+]1CC(C)(C)O	ZINC000194065529	395787140	/nfs/dbraw/zinc/78/71/40/395787140.db2.gz	ALHZVGTYRQDFQR-LBPRGKRZSA-N	1	1	302.378	0.870	10	30		DCEEMO
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@@H+]1C[C@@H](O)C[C@@H]1CO	ZINC000249359006	396006487	/nfs/dbraw/zinc/00/64/87/396006487.db2.gz	SCNSLWDVMCNWFP-WQAKAFBOSA-N	1	1	323.780	0.966	10	30		DCEEMO
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@H+]1C[C@@H](O)C[C@@H]1CO	ZINC000249359006	396006491	/nfs/dbraw/zinc/00/64/91/396006491.db2.gz	SCNSLWDVMCNWFP-WQAKAFBOSA-N	1	1	323.780	0.966	10	30		DCEEMO
C=CC[C@@H](CO)NC(=O)NC[C@@H](C)CN1CC[NH+](CC)CC1	ZINC000183684479	396273281	/nfs/dbraw/zinc/27/32/81/396273281.db2.gz	XRWGMLYQEOTLRC-CABCVRRESA-N	1	1	312.458	0.496	10	30		DCEEMO
COc1cc(C[N@H+]2CC[C@](O)(Cn3ccnn3)C2)ccc1C#N	ZINC000585793411	396656446	/nfs/dbraw/zinc/65/64/46/396656446.db2.gz	WONAOSWBVNCVQE-MRXNPFEDSA-N	1	1	313.361	0.795	10	30		DCEEMO
C[C@H](C(=O)N1CC[C@@H]2[C@H](CCC[N@H+]2C)C1)n1cnc(C#N)n1	ZINC000619614466	397159301	/nfs/dbraw/zinc/15/93/01/397159301.db2.gz	DBOVHMSNYGKCTH-JHJVBQTASA-N	1	1	302.382	0.653	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	ZINC000614449473	397439470	/nfs/dbraw/zinc/43/94/70/397439470.db2.gz	FNHZJVNZKCUYOG-HNNXBMFYSA-N	1	1	324.469	0.600	10	30		DCEEMO
C=CCCn1cc(C(=O)N2CC[NH+]([C@H](CC)CO)CC2)nn1	ZINC000424739504	397402131	/nfs/dbraw/zinc/40/21/31/397402131.db2.gz	ODULUHQDLKKXMV-CYBMUJFWSA-N	1	1	307.398	0.383	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CC[C@](OC)(C(=O)OC)C1	ZINC000599567091	397473930	/nfs/dbraw/zinc/47/39/30/397473930.db2.gz	LVVZFTHKYNPYJH-XJKSGUPXSA-N	1	1	310.394	0.839	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCC[C@H](n2ccnn2)CC1	ZINC000602886716	397512061	/nfs/dbraw/zinc/51/20/61/397512061.db2.gz	CQCSLGIDNPTBAO-STQMWFEESA-N	1	1	320.397	0.705	10	30		DCEEMO
C[NH+](C)CC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1	ZINC000170760119	158375635	/nfs/dbraw/zinc/37/56/35/158375635.db2.gz	VDLVBWLYTWSILY-CYBMUJFWSA-N	1	1	318.402	0.960	10	30		DCEEMO
C[C@@H](C(=O)NCCOc1ccc(C#N)cc1)N1CC[NH+](C)CC1	ZINC000174158365	158414116	/nfs/dbraw/zinc/41/41/16/158414116.db2.gz	ZWHKWTTXMPUGMP-AWEZNQCLSA-N	1	1	316.405	0.689	10	30		DCEEMO
C[C@H](C(=O)NC(N)=O)[N@@H+]1CCCN(c2ncccc2C#N)CC1	ZINC000066437746	415360889	/nfs/dbraw/zinc/36/08/89/415360889.db2.gz	OGALTUDCBDAQQQ-LLVKDONJSA-N	1	1	316.365	0.049	10	30		DCEEMO
C[C@H](C(=O)NC(N)=O)[N@H+]1CCCN(c2ncccc2C#N)CC1	ZINC000066437746	415360895	/nfs/dbraw/zinc/36/08/95/415360895.db2.gz	OGALTUDCBDAQQQ-LLVKDONJSA-N	1	1	316.365	0.049	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@H+](C)C1CCN(CCn2cccn2)CC1	ZINC000105863391	415634886	/nfs/dbraw/zinc/63/48/86/415634886.db2.gz	MZHOSBGJWXWKLJ-OAHLLOKOSA-N	1	1	317.437	0.417	10	30		DCEEMO
CCN(CCC#N)C(=O)C[N@H+]1CCCC[C@H]1CN1CCOCC1	ZINC000111302067	415693863	/nfs/dbraw/zinc/69/38/63/415693863.db2.gz	ONYNLPYVNGZHHV-INIZCTEOSA-N	1	1	322.453	0.935	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000177216734	416141953	/nfs/dbraw/zinc/14/19/53/416141953.db2.gz	CWOHDQYPTVDCTI-RDBSUJKOSA-N	1	1	324.425	0.039	10	30		DCEEMO
CC[NH+]1CCC([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)CC1	ZINC000328985959	416142947	/nfs/dbraw/zinc/14/29/47/416142947.db2.gz	UBLMQQDNJSFTRC-QWHCGFSZSA-N	1	1	308.386	0.206	10	30		DCEEMO
CC(C)N1CC[C@H](NC(=O)N2CC[C@@H]3CC[N@@H+](C)C[C@@H]32)C1=O	ZINC000329525532	416174443	/nfs/dbraw/zinc/17/44/43/416174443.db2.gz	HDPJDUAFGMOEFP-IHRRRGAJSA-N	1	1	308.426	0.936	10	30		DCEEMO
C=CCCC[C@@H](C)[N@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000340875046	416195823	/nfs/dbraw/zinc/19/58/23/416195823.db2.gz	QJTUTZBSSVMBBG-OLZOCXBDSA-N	1	1	302.440	0.966	10	30		DCEEMO
C=CCCC[C@@H](C)[N@@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000340875046	416195825	/nfs/dbraw/zinc/19/58/25/416195825.db2.gz	QJTUTZBSSVMBBG-OLZOCXBDSA-N	1	1	302.440	0.966	10	30		DCEEMO
C[N@H+]1CC[C@@](O)(CNS(=O)(=O)c2ccc(F)c(C#N)c2)C1	ZINC000358217205	416214394	/nfs/dbraw/zinc/21/43/94/416214394.db2.gz	VOJVYKJHBAIHRS-CYBMUJFWSA-N	1	1	313.354	0.042	10	30		DCEEMO
C=C(CC)CNC(=O)C(=O)N1CC[NH2+]C[C@@H]1c1cccnc1	ZINC000418887727	416392857	/nfs/dbraw/zinc/39/28/57/416392857.db2.gz	NJPCMNKMPARRHV-CQSZACIVSA-N	1	1	302.378	0.637	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N1C[C@@H](C)[N@@H+](CCO)[C@@H](C)C1	ZINC000583931172	416486529	/nfs/dbraw/zinc/48/65/29/416486529.db2.gz	CVZAIZOAZLIZTL-XGUBFFRZSA-N	1	1	311.426	0.674	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N1C[C@@H](C)[N@H+](CCO)C[C@@H]1C	ZINC000564888961	416896500	/nfs/dbraw/zinc/89/65/00/416896500.db2.gz	BRSJWFZULJCHCK-QPSCCSFWSA-N	1	1	311.426	0.674	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N1C[C@H](C)[N@H+](CCO)C[C@@H]1C	ZINC000564888959	416898122	/nfs/dbraw/zinc/89/81/22/416898122.db2.gz	BRSJWFZULJCHCK-AJNGGQMLSA-N	1	1	311.426	0.674	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N(C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1	ZINC000407958778	417127522	/nfs/dbraw/zinc/12/75/22/417127522.db2.gz	STUUZOOXNZBFPQ-FRRDWIJNSA-N	1	1	302.444	0.737	10	30		DCEEMO
CCOC(=O)[C@H]1C[N@H+](CC(=O)N(CC)CCC#N)CC12COC2	ZINC000451131207	417301256	/nfs/dbraw/zinc/30/12/56/417301256.db2.gz	GRULIYKPHFZETB-CYBMUJFWSA-N	1	1	323.393	0.260	10	30		DCEEMO
CCOC(=O)[C@H]1C[N@@H+](CC(=O)N(CC)CCC#N)CC12COC2	ZINC000451131207	417301261	/nfs/dbraw/zinc/30/12/61/417301261.db2.gz	GRULIYKPHFZETB-CYBMUJFWSA-N	1	1	323.393	0.260	10	30		DCEEMO
COC(=O)CC[N@@H+]1CCN(C(=O)c2ccc(C#N)n2C)C[C@H]1C	ZINC000450589198	267360735	/nfs/dbraw/zinc/36/07/35/267360735.db2.gz	KWIFLUHMWXTGBM-GFCCVEGCSA-N	1	1	318.377	0.606	10	30		DCEEMO
COC(=O)CC[N@H+]1CCN(C(=O)c2ccc(C#N)n2C)C[C@H]1C	ZINC000450589198	267360739	/nfs/dbraw/zinc/36/07/39/267360739.db2.gz	KWIFLUHMWXTGBM-GFCCVEGCSA-N	1	1	318.377	0.606	10	30		DCEEMO
Cn1c(C#N)ccc1C(=O)NCCCC[N@H+]1CCC[C@H]1CO	ZINC000450238869	268112615	/nfs/dbraw/zinc/11/26/15/268112615.db2.gz	COJIQJJGYVFUGF-AWEZNQCLSA-N	1	1	304.394	0.863	10	30		DCEEMO
C[C@H](CNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1)[N@@H+](C)C1CC1	ZINC000363405834	279330665	/nfs/dbraw/zinc/33/06/65/279330665.db2.gz	IWGWWBWWSXDOSV-DOMZBBRYSA-N	1	1	305.426	0.851	10	30		DCEEMO
CC[C@H]1CN(CC(=O)N(CC)CCC#N)CC[N@H+]1C[C@H](C)O	ZINC000247042228	288282384	/nfs/dbraw/zinc/28/23/84/288282384.db2.gz	DVPWJJCVLMFRBL-GJZGRUSLSA-N	1	1	310.442	0.526	10	30		DCEEMO
C=CCCCCCNC(=O)C(=O)NC[C@H]1C[N@H+](C)CCN1C	ZINC000582132770	333154217	/nfs/dbraw/zinc/15/42/17/333154217.db2.gz	XTIYSHKMLGLHAC-AWEZNQCLSA-N	1	1	310.442	0.211	10	30		DCEEMO
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)N[C@H]1[C@@H]2COC[C@@H]21	ZINC000330011006	336105824	/nfs/dbraw/zinc/10/58/24/336105824.db2.gz	HMWSUGUUJBRRBI-RZFFKMDDSA-N	1	1	309.410	0.730	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H](n2cc(C)cn2)C1	ZINC000105899496	337386829	/nfs/dbraw/zinc/38/68/29/337386829.db2.gz	YXOBUSJGPJOGOC-ZDUSSCGKSA-N	1	1	305.382	0.840	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H](n2cc(C)cn2)C1	ZINC000105899496	337386830	/nfs/dbraw/zinc/38/68/30/337386830.db2.gz	YXOBUSJGPJOGOC-ZDUSSCGKSA-N	1	1	305.382	0.840	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@@H]1CCCC[N@@H+]1CCO	ZINC000425881727	338018173	/nfs/dbraw/zinc/01/81/73/338018173.db2.gz	TWSISGPLLQBVJM-KKUMJFAQSA-N	1	1	311.426	0.724	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)C[C@@H]1CCC[N@H+]1C	ZINC000425888581	338018407	/nfs/dbraw/zinc/01/84/07/338018407.db2.gz	DOBFPDBVRZFLPF-IHRRRGAJSA-N	1	1	309.410	0.246	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H](C)C1=CC[N@@H+](C)CC1	ZINC000425910244	338018905	/nfs/dbraw/zinc/01/89/05/338018905.db2.gz	UQTPLOYSFKJKON-QEJZJMRPSA-N	1	1	321.421	0.460	10	30		DCEEMO
C[NH+]=C(NC[C@H]1CCCN1C)NCC1(C(=O)N(C)C)CCCC1	ZINC000262341010	526377437	/nfs/dbraw/zinc/37/74/37/526377437.db2.gz	AIPVTKPYCRMMQC-CQSZACIVSA-N	1	1	323.485	0.894	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)N1CC[NH+](C[C@H]2CCOC2)CC1	ZINC000410685394	527173992	/nfs/dbraw/zinc/17/39/92/527173992.db2.gz	CPKARCXUBZSALZ-OAHLLOKOSA-N	1	1	323.437	0.592	10	30		DCEEMO
C#C[C@@H](C)NC(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1	ZINC000186028293	527220969	/nfs/dbraw/zinc/22/09/69/527220969.db2.gz	DJFWTCWCMHJHTR-JZWPEALZSA-N	1	1	304.438	0.961	10	30		DCEEMO
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@]2(CNC(=O)C2)C1	ZINC000408403202	527936671	/nfs/dbraw/zinc/93/66/71/527936671.db2.gz	TYRDGYAYURDXHS-KCXAZCMYSA-N	1	1	306.410	0.641	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CC[C@H](N2CCOCC2)C1	ZINC000173991134	528623658	/nfs/dbraw/zinc/62/36/58/528623658.db2.gz	IHLOENOHHVXALT-GJZGRUSLSA-N	1	1	308.426	0.401	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CC[C@H](N2CCOCC2)C1	ZINC000173991134	528623664	/nfs/dbraw/zinc/62/36/64/528623664.db2.gz	IHLOENOHHVXALT-GJZGRUSLSA-N	1	1	308.426	0.401	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CCC[C@@H](n2cncn2)C1	ZINC000247065921	528691799	/nfs/dbraw/zinc/69/17/99/528691799.db2.gz	GFQVQMCFUUOLOK-ZIAGYGMSSA-N	1	1	304.398	0.923	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCC[C@@H](n2cncn2)C1	ZINC000247065921	528691803	/nfs/dbraw/zinc/69/18/03/528691803.db2.gz	GFQVQMCFUUOLOK-ZIAGYGMSSA-N	1	1	304.398	0.923	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1CC[N@H+]2CCC[C@@H]2C1	ZINC000363624831	528708939	/nfs/dbraw/zinc/70/89/39/528708939.db2.gz	NAUFAXPZKXGKMG-CHWSQXEVSA-N	1	1	300.428	0.493	10	30		DCEEMO
CS(=O)(=O)N1CCC[C@@H](C[N@@H+]2CCCC[C@H]2C(N)=NO)C1	ZINC000250948075	665593849	/nfs/dbraw/zinc/59/38/49/665593849.db2.gz	NFTSGNYPHSLCLK-RYUDHWBXSA-N	1	1	318.443	0.259	10	30		DCEEMO
CS(=O)(=O)N1CCC[C@@H](C[N@H+]2CCCC[C@H]2C(N)=NO)C1	ZINC000250948075	665593850	/nfs/dbraw/zinc/59/38/50/665593850.db2.gz	NFTSGNYPHSLCLK-RYUDHWBXSA-N	1	1	318.443	0.259	10	30		DCEEMO
C#CCSCCNC(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](CC)C1	ZINC000248448955	685175451	/nfs/dbraw/zinc/17/54/51/685175451.db2.gz	DVXXLLHFCQSTJQ-KBPBESRZSA-N	1	1	313.467	0.839	10	30		DCEEMO
C[NH+]1CCN(C(=O)CCNC(=O)N2CCC(C)(C#N)CC2)CC1	ZINC000357042020	530067436	/nfs/dbraw/zinc/06/74/36/530067436.db2.gz	PYTUTNMCWBOLSU-UHFFFAOYSA-N	1	1	321.425	0.486	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)CC(C)(C)CC#N)[C@H]2C1	ZINC000408461754	283090314	/nfs/dbraw/zinc/09/03/14/283090314.db2.gz	WMIHFEALKIEDMC-STQMWFEESA-N	1	1	315.439	0.661	10	30		DCEEMO
CC(C)C[N@H+]1CCO[C@@H](CNC(=O)Cn2ccnc2C#N)C1	ZINC000179860400	199088752	/nfs/dbraw/zinc/08/87/52/199088752.db2.gz	YSEUXZUSGOLWEE-ZDUSSCGKSA-N	1	1	305.382	0.228	10	30		DCEEMO
N#CC1(NC(=O)C[N@@H+]2CC[C@H](N3CCOCC3)C2)CCCCC1	ZINC000173947678	237163793	/nfs/dbraw/zinc/16/37/93/237163793.db2.gz	YCVRMIKSCWVHHY-HNNXBMFYSA-N	1	1	320.437	0.736	10	30		DCEEMO
N#CC1(NC(=O)C[N@H+]2CC[C@H](N3CCOCC3)C2)CCCCC1	ZINC000173947678	237163798	/nfs/dbraw/zinc/16/37/98/237163798.db2.gz	YCVRMIKSCWVHHY-HNNXBMFYSA-N	1	1	320.437	0.736	10	30		DCEEMO
COCC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccccc1C#N	ZINC000157159130	291227414	/nfs/dbraw/zinc/22/74/14/291227414.db2.gz	HKCAMCIUEJMAEO-AWEZNQCLSA-N	1	1	323.418	0.947	10	30		DCEEMO
COCC[N@H+]1CCC[C@H]1CNS(=O)(=O)c1ccccc1C#N	ZINC000157159130	291227415	/nfs/dbraw/zinc/22/74/15/291227415.db2.gz	HKCAMCIUEJMAEO-AWEZNQCLSA-N	1	1	323.418	0.947	10	30		DCEEMO
C[C@@H]([NH2+]CCS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)C	ZINC000163077867	291245667	/nfs/dbraw/zinc/24/56/67/291245667.db2.gz	JXSURILYAKGVJP-LLVKDONJSA-N	1	1	309.391	0.398	10	30		DCEEMO
C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCC[C@@](O)(C(N)=O)C1	ZINC000367490498	533239519	/nfs/dbraw/zinc/23/95/19/533239519.db2.gz	UFJAFIASLVBOCQ-LRDDRELGSA-N	1	1	322.409	0.030	10	30		DCEEMO
C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CCC[C@@](O)(C(N)=O)C1	ZINC000367490498	533239535	/nfs/dbraw/zinc/23/95/35/533239535.db2.gz	UFJAFIASLVBOCQ-LRDDRELGSA-N	1	1	322.409	0.030	10	30		DCEEMO
C[C@H](CC#N)[N@H+](C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000161857668	533603533	/nfs/dbraw/zinc/60/35/33/533603533.db2.gz	CANRRBJUQGUQTB-LLVKDONJSA-N	1	1	318.381	0.058	10	30		DCEEMO
C[C@H](CC#N)[N@@H+](C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000161857668	533603538	/nfs/dbraw/zinc/60/35/38/533603538.db2.gz	CANRRBJUQGUQTB-LLVKDONJSA-N	1	1	318.381	0.058	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)nc3)[C@H]2C1	ZINC000284864118	131117225	/nfs/dbraw/zinc/11/72/25/131117225.db2.gz	DBHVYHPBWGFHPB-KBPBESRZSA-N	1	1	322.390	0.047	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)nc3)[C@H]2C1	ZINC000284864118	131117227	/nfs/dbraw/zinc/11/72/27/131117227.db2.gz	DBHVYHPBWGFHPB-KBPBESRZSA-N	1	1	322.390	0.047	10	30		DCEEMO
C[C@H](Oc1ccccc1C#N)C(=O)N1CC[N@H+](CCO)[C@H](C)C1	ZINC000250121103	396013698	/nfs/dbraw/zinc/01/36/98/396013698.db2.gz	VITBLKAXMVCBEV-KGLIPLIRSA-N	1	1	317.389	0.851	10	30		DCEEMO
C[C@H](Oc1ccccc1C#N)C(=O)N1CC[N@@H+](CCO)[C@H](C)C1	ZINC000250121103	396013700	/nfs/dbraw/zinc/01/37/00/396013700.db2.gz	VITBLKAXMVCBEV-KGLIPLIRSA-N	1	1	317.389	0.851	10	30		DCEEMO
C[C@@H](C#N)CNC(=O)N1CCN(C[C@H]2CCCC[N@H+]2C)CC1	ZINC000182841544	396255332	/nfs/dbraw/zinc/25/53/32/396255332.db2.gz	PPSBRGWGHABEBP-LSDHHAIUSA-N	1	1	307.442	0.958	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)NC[C@H](C)CN1CC[NH+](CC)CC1	ZINC000183684495	396273472	/nfs/dbraw/zinc/27/34/72/396273472.db2.gz	XRWGMLYQEOTLRC-LSDHHAIUSA-N	1	1	312.458	0.496	10	30		DCEEMO
C=CCNC(=O)NC(=O)CN1CCC(CO[C@H]2CC[NH2+]C2)CC1	ZINC000600755590	396937999	/nfs/dbraw/zinc/93/79/99/396937999.db2.gz	GMJXWXMCTHQMHR-AWEZNQCLSA-N	1	1	324.425	0.089	10	30		DCEEMO
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N(CC)[C@@H]1CC[N@@H+](C)C1	ZINC000611886015	396944175	/nfs/dbraw/zinc/94/41/75/396944175.db2.gz	QGPOAHIDSGJQEL-KFWWJZLASA-N	1	1	323.437	0.636	10	30		DCEEMO
COC[C@@]1(C(N)=O)CCC[N@@H+]1CCOc1ccc(C#N)cc1	ZINC000591646889	396963410	/nfs/dbraw/zinc/96/34/10/396963410.db2.gz	GQLUGSFNYHGSFF-MRXNPFEDSA-N	1	1	303.362	0.903	10	30		DCEEMO
COC[C@@]1(C(N)=O)CCC[N@H+]1CCOc1ccc(C#N)cc1	ZINC000591646889	396963414	/nfs/dbraw/zinc/96/34/14/396963414.db2.gz	GQLUGSFNYHGSFF-MRXNPFEDSA-N	1	1	303.362	0.903	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1CC[N@H+](C(C)(C)C)C1	ZINC000612004424	396979077	/nfs/dbraw/zinc/97/90/77/396979077.db2.gz	UUIBFLWFENQEID-MJBXVCDLSA-N	1	1	323.437	0.683	10	30		DCEEMO
C[C@H](C(=O)N1CC[NH+](C[C@H]2CCCO2)CC1)n1cnc(C#N)n1	ZINC000619610317	397158342	/nfs/dbraw/zinc/15/83/42/397158342.db2.gz	VFCHCLFOLJBTDQ-CHWSQXEVSA-N	1	1	318.381	0.034	10	30		DCEEMO
C[C@@H](C(=O)NC[C@H]1CCCC[N@H+]1C1CC1)n1cnc(C#N)n1	ZINC000619617293	397160646	/nfs/dbraw/zinc/16/06/46/397160646.db2.gz	RFFFJJUQPAJVIT-WCQYABFASA-N	1	1	302.382	0.844	10	30		DCEEMO
C=CCCC[N@H+](C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000076735890	415455697	/nfs/dbraw/zinc/45/56/97/415455697.db2.gz	VQYDBINDYUULAO-UHFFFAOYSA-N	1	1	319.409	0.722	10	30		DCEEMO
C=CCN1CC[C@H]([N@H+]2CCCC[C@@H]2CN2CCOCC2)C1=O	ZINC000337171202	415922877	/nfs/dbraw/zinc/92/28/77/415922877.db2.gz	FRMONMCUJHHGIR-CVEARBPZSA-N	1	1	307.438	0.960	10	30		DCEEMO
Cn1ncnc1[C@H]1COCCN1C(=O)NC[C@H]1CCC[N@H+]1C	ZINC000328877622	416136718	/nfs/dbraw/zinc/13/67/18/416136718.db2.gz	KQYJTFKETCISOU-VXGBXAGGSA-N	1	1	308.386	0.197	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)NC1CC[NH+](CCN(C)C)CC1	ZINC000340112782	416177085	/nfs/dbraw/zinc/17/70/85/416177085.db2.gz	SIMBZIMADRWBCY-UHFFFAOYSA-N	1	1	324.469	0.553	10	30		DCEEMO
C[C@H]1C[N@H+]2CCC[C@H]2CN1CC(=O)N(CCC#N)CCC#N	ZINC000247475051	416332972	/nfs/dbraw/zinc/33/29/72/416332972.db2.gz	SAFFRMNSACCENQ-GJZGRUSLSA-N	1	1	303.410	0.811	10	30		DCEEMO
C=CCN1CC[C@@H]([N@@H+]2CCc3nn(CC)c(=O)cc3C2)C1=O	ZINC000375609143	417008496	/nfs/dbraw/zinc/00/84/96/417008496.db2.gz	WWMJAHPPAJTCMR-CQSZACIVSA-N	1	1	302.378	0.408	10	30		DCEEMO
C=CCN1CC[C@@H]([N@H+]2CCc3nn(CC)c(=O)cc3C2)C1=O	ZINC000375609143	417008497	/nfs/dbraw/zinc/00/84/97/417008497.db2.gz	WWMJAHPPAJTCMR-CQSZACIVSA-N	1	1	302.378	0.408	10	30		DCEEMO
CCN1CC[NH+](CCCNC(=O)c2ccc(C#N)n2C)CC1	ZINC000448693230	417093380	/nfs/dbraw/zinc/09/33/80/417093380.db2.gz	AJNGQPQVGVOJSJ-UHFFFAOYSA-N	1	1	303.410	0.654	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@@H]([C@H](O)C(F)(F)F)C1	ZINC000451914834	417416367	/nfs/dbraw/zinc/41/63/67/417416367.db2.gz	UXWXYDPMOHXFSD-AEJSXWLSSA-N	1	1	323.315	0.632	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@@H]([C@H](O)C(F)(F)F)C1	ZINC000451914834	417416376	/nfs/dbraw/zinc/41/63/76/417416376.db2.gz	UXWXYDPMOHXFSD-AEJSXWLSSA-N	1	1	323.315	0.632	10	30		DCEEMO
C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)N[C@H]1CCC(=O)N(C)C1	ZINC000329545734	278099825	/nfs/dbraw/zinc/09/98/25/278099825.db2.gz	GVAJCJWZHRSUQV-HZSPNIEDSA-N	1	1	324.425	0.316	10	30		DCEEMO
CC[NH+]=C(NC[C@@H]1CCCN1C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261840599	278167872	/nfs/dbraw/zinc/16/78/72/278167872.db2.gz	WOCQWGSGHVEGOE-YOEHRIQHSA-N	1	1	321.469	0.648	10	30		DCEEMO
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[N@@H+](C)C[C@@H]2C)CC1	ZINC000408099849	280134708	/nfs/dbraw/zinc/13/47/08/280134708.db2.gz	QEVHCYGKCAMGMW-HOTGVXAUSA-N	1	1	321.469	0.315	10	30		DCEEMO
CCC(=O)N1CSC[C@H]1C(=O)NCC[N@H+]1CCCOCC1	ZINC000329968596	336101037	/nfs/dbraw/zinc/10/10/37/336101037.db2.gz	TZNAOAVSGHIZNU-LBPRGKRZSA-N	1	1	315.439	0.977	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1CC[N@@H+](C)[C@@H](C)C1	ZINC000425893465	338018476	/nfs/dbraw/zinc/01/84/76/338018476.db2.gz	XJYAGYRTUTUNQB-FQUUOJAGSA-N	1	1	309.410	0.293	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)[C@]1(O)CC[N@@H+](Cc2ccccc2)C1	ZINC000546696704	341179231	/nfs/dbraw/zinc/17/92/31/341179231.db2.gz	LLRAEDQESUUBIG-WBVHZDCISA-N	1	1	304.390	0.677	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCC[N@H+](CC)C1CC1	ZINC000425878503	534586516	/nfs/dbraw/zinc/58/65/16/534586516.db2.gz	HZGGDJVPSBAHDB-JSGCOSHPSA-N	1	1	309.410	0.294	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)N2C[C@H](C)OC[C@H]2C)CC1	ZINC000408236101	526450900	/nfs/dbraw/zinc/45/09/00/526450900.db2.gz	NELSLFFKVMVMAD-OLZOCXBDSA-N	1	1	317.455	0.580	10	30		DCEEMO
C#CCC(CC#C)C(=O)N[C@@H]1CC[N@@H+](CCN2CCOCC2)C1	ZINC000376657896	526674356	/nfs/dbraw/zinc/67/43/56/526674356.db2.gz	WOZACJLLACOVSM-QGZVFWFLSA-N	1	1	317.433	0.172	10	30		DCEEMO
CC[NH+]=C(NC[C@@H]1CCCN1C)N1CC[C@H](N2CCOCC2)C1	ZINC000262480835	528809719	/nfs/dbraw/zinc/80/97/19/528809719.db2.gz	RMUODRQTEXIXQW-HOTGVXAUSA-N	1	1	323.485	0.453	10	30		DCEEMO
C=CCCn1cc(C(=O)N2CCOC[C@@H]2[C@H]2CCC[N@@H+]2C)nn1	ZINC000615275075	546316783	/nfs/dbraw/zinc/31/67/83/546316783.db2.gz	LEHWUJWLVBEOJT-HUUCEWRRSA-N	1	1	319.409	0.789	10	30		DCEEMO
COCC[N@@H+]1CCN(C(=O)c2cccc(C#CCO)c2)C[C@@H]1C	ZINC000900743784	663277646	/nfs/dbraw/zinc/27/76/46/663277646.db2.gz	GYMWYQUIMJWEJB-HNNXBMFYSA-N	1	1	316.401	0.823	10	30		DCEEMO
COCC[N@H+]1CCN(C(=O)c2cccc(C#CCO)c2)C[C@@H]1C	ZINC000900743784	663277647	/nfs/dbraw/zinc/27/76/47/663277647.db2.gz	GYMWYQUIMJWEJB-HNNXBMFYSA-N	1	1	316.401	0.823	10	30		DCEEMO
COC(=O)[C@@H]1CC[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C[C@H]1C	ZINC000249143018	238162740	/nfs/dbraw/zinc/16/27/40/238162740.db2.gz	WJZHDMBAMNXXDS-KFNAQCHYSA-N	1	1	307.394	0.926	10	30		DCEEMO
COC(=O)[C@@H]1CC[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)C[C@H]1C	ZINC000249143018	238162742	/nfs/dbraw/zinc/16/27/42/238162742.db2.gz	WJZHDMBAMNXXDS-KFNAQCHYSA-N	1	1	307.394	0.926	10	30		DCEEMO
C[C@H](C(=O)N1CCOCC1)N1CC[NH+]([C@@H]2CC[C@@H](C#N)C2)CC1	ZINC000407988077	239258478	/nfs/dbraw/zinc/25/84/78/239258478.db2.gz	CAUWQRNCRZVMGQ-BZUAXINKSA-N	1	1	320.437	0.544	10	30		DCEEMO
COCCC[N@@H+](C)CCNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1	ZINC000369792700	533280876	/nfs/dbraw/zinc/28/08/76/533280876.db2.gz	VSIPTHWYJOHKNR-HNNXBMFYSA-N	1	1	323.441	0.336	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(CC(=O)Nc3sccc3C#N)[C@H]2C1	ZINC000285004361	131130292	/nfs/dbraw/zinc/13/02/92/131130292.db2.gz	YRTWVKQBNKHYEW-QWHCGFSZSA-N	1	1	320.418	0.963	10	30		DCEEMO
CC[C@@H]1CN(C(=O)c2ccc(C#N)cn2)CC[N@@H+]1C[C@@H](C)O	ZINC000174638393	396138559	/nfs/dbraw/zinc/13/85/59/396138559.db2.gz	FXCLUMFNEGDYJG-TZMCWYRMSA-N	1	1	302.378	0.870	10	30		DCEEMO
CC[C@@H]1CN(C(=O)c2ccc(C#N)cn2)CC[N@H+]1C[C@@H](C)O	ZINC000174638393	396138561	/nfs/dbraw/zinc/13/85/61/396138561.db2.gz	FXCLUMFNEGDYJG-TZMCWYRMSA-N	1	1	302.378	0.870	10	30		DCEEMO
N#Cc1ccc(NC(=O)CC[N@@H+]2C[C@H](O)C[C@@H]2CO)cc1Cl	ZINC000184719019	396302600	/nfs/dbraw/zinc/30/26/00/396302600.db2.gz	ZCRZEBZTCQPGBI-CHWSQXEVSA-N	1	1	323.780	0.968	10	30		DCEEMO
C[N@@H+](CCNC(=O)C(=O)NCc1ccc(C#N)cc1F)C1CC1	ZINC000585779797	396653300	/nfs/dbraw/zinc/65/33/00/396653300.db2.gz	XIFLTBIYEPDBDD-UHFFFAOYSA-N	1	1	318.352	0.524	10	30		DCEEMO
C[C@@H](C(=O)N1CCC2(CCC[N@H+]2C)CC1)n1cnc(C#N)n1	ZINC000619614964	397159786	/nfs/dbraw/zinc/15/97/86/397159786.db2.gz	RHAKSXOIBQMLJP-LBPRGKRZSA-N	1	1	302.382	0.798	10	30		DCEEMO
C=C[C@H](C(=O)OC)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1	ZINC000619719880	397184557	/nfs/dbraw/zinc/18/45/57/397184557.db2.gz	JWLAGKGLQVLSAA-VFSICIBPSA-N	1	1	307.438	0.957	10	30		DCEEMO
C=CCOc1cccnc1C(=O)NC[C@@H]1C[N@H+]2CCN1CCC2	ZINC000614503912	397453106	/nfs/dbraw/zinc/45/31/06/397453106.db2.gz	SVGNBKLTKPBOMB-CQSZACIVSA-N	1	1	316.405	0.766	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[NH+]1[C@H](C)CC(C(=O)OC)C[C@H]1C	ZINC000599690286	397506724	/nfs/dbraw/zinc/50/67/24/397506724.db2.gz	MYPQYNDWBCOXQR-GHMZBOCLSA-N	1	1	311.382	0.660	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)N[C@@H]2CCC[C@@H]3OCC[C@H]32)CC1	ZINC000329308756	287087373	/nfs/dbraw/zinc/08/73/73/287087373.db2.gz	ZZYUUCPYUFKZIC-BARDWOONSA-N	1	1	311.426	0.856	10	30		DCEEMO
Cn1cc([C@@H]2CC[N@H+](CC(=O)N(CCC#N)CCC#N)C2)cn1	ZINC000116322475	415728008	/nfs/dbraw/zinc/72/80/08/415728008.db2.gz	HIQBZHOPXQTLMY-CQSZACIVSA-N	1	1	314.393	0.865	10	30		DCEEMO
Cn1cc([C@@H]2CC[N@@H+](CC(=O)N(CCC#N)CCC#N)C2)cn1	ZINC000116322475	415728013	/nfs/dbraw/zinc/72/80/13/415728013.db2.gz	HIQBZHOPXQTLMY-CQSZACIVSA-N	1	1	314.393	0.865	10	30		DCEEMO
C[C@H](O)CN1CCN(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)CC1	ZINC000329563093	416177084	/nfs/dbraw/zinc/17/70/84/416177084.db2.gz	RXHZHJMZAGVAHO-HNSVSWJLSA-N	1	1	324.469	0.914	10	30		DCEEMO
C=C(C)CN(CC)C(=O)C(=O)NC[C@H]1CCC[N@H+]1CCOC	ZINC000341550671	416212694	/nfs/dbraw/zinc/21/26/94/416212694.db2.gz	UBXWCDWVPIXCNZ-CQSZACIVSA-N	1	1	311.426	0.638	10	30		DCEEMO
N#Cc1ccccc1NC(=O)CC[N@H+]1CCN2CCOC[C@H]2C1	ZINC000368819738	416695155	/nfs/dbraw/zinc/69/51/55/416695155.db2.gz	XKQIHBNLAHCIFU-OAHLLOKOSA-N	1	1	314.389	0.903	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)[C@@H]2CC(=O)N(CC)C2)CC1	ZINC000631909181	416791289	/nfs/dbraw/zinc/79/12/89/416791289.db2.gz	VVGNGSVAZCHEDM-CYBMUJFWSA-N	1	1	315.439	0.177	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)CCCCC#N)[C@@H]2C1	ZINC000408028281	417133570	/nfs/dbraw/zinc/13/35/70/417133570.db2.gz	PFQVTYPBIPDVPP-CHWSQXEVSA-N	1	1	301.412	0.415	10	30		DCEEMO
CC[N@@H+](CCO)CCNC(=O)[C@H](C)Oc1ccccc1C#N	ZINC000183935424	261117436	/nfs/dbraw/zinc/11/74/36/261117436.db2.gz	IWACWGHSLSGDOB-ZDUSSCGKSA-N	1	1	305.378	0.756	10	30		DCEEMO
C[NH+]1CCN(C(=O)[C@H]2CCCN(c3cnccc3C#N)C2)CC1	ZINC000362335353	262023510	/nfs/dbraw/zinc/02/35/10/262023510.db2.gz	KFZSEKFREKKSSS-HNNXBMFYSA-N	1	1	313.405	0.944	10	30		DCEEMO
C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@@H](N2CCOCC2)C1)C1CC1	ZINC000246883700	278115275	/nfs/dbraw/zinc/11/52/75/278115275.db2.gz	GTUFTPSONODTPE-ZBFHGGJFSA-N	1	1	306.410	0.201	10	30		DCEEMO
C[C@@](C#N)(NC(=O)C[N@H+]1CC[C@@H](N2CCOCC2)C1)C1CC1	ZINC000246883700	278115277	/nfs/dbraw/zinc/11/52/77/278115277.db2.gz	GTUFTPSONODTPE-ZBFHGGJFSA-N	1	1	306.410	0.201	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C	ZINC000372587726	289238486	/nfs/dbraw/zinc/23/84/86/289238486.db2.gz	RJZUMDSNXGXCQC-JHJVBQTASA-N	1	1	300.428	0.491	10	30		DCEEMO
C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N(C)[C@@H]1CC[N@H+](C)[C@H](C)C1	ZINC000329741764	300376303	/nfs/dbraw/zinc/37/63/03/300376303.db2.gz	OYEDWTJBWNLNIW-UMSGYPCISA-N	1	1	317.455	0.748	10	30		DCEEMO
C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N(C)[C@@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000329741764	300376305	/nfs/dbraw/zinc/37/63/05/300376305.db2.gz	OYEDWTJBWNLNIW-UMSGYPCISA-N	1	1	317.455	0.748	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCCc2cncn2C)CC1	ZINC000584180483	331857365	/nfs/dbraw/zinc/85/73/65/331857365.db2.gz	PJLFDYYLJOYHBB-UHFFFAOYSA-N	1	1	305.426	0.273	10	30		DCEEMO
C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N1CC[C@@]2(CC[N@@H+](C)C2)C1	ZINC000330226273	336126609	/nfs/dbraw/zinc/12/66/09/336126609.db2.gz	UJSXUIFMYYWBPD-OUCADQQQSA-N	1	1	315.439	0.361	10	30		DCEEMO
CC[C@H]1CN(CCC(=O)N(C)CCC#N)CC[N@H+]1C[C@@H](C)O	ZINC000131506681	341092568	/nfs/dbraw/zinc/09/25/68/341092568.db2.gz	JELSRGFCDGDOAS-CABCVRRESA-N	1	1	310.442	0.526	10	30		DCEEMO
CC[C@H]1C[N@H+](CCC(=O)N(C)CCC#N)CCN1C[C@@H](C)O	ZINC000131506681	341092569	/nfs/dbraw/zinc/09/25/69/341092569.db2.gz	JELSRGFCDGDOAS-CABCVRRESA-N	1	1	310.442	0.526	10	30		DCEEMO
CC[C@H]1C[N@@H+](CCC(=O)N(C)CCC#N)CCN1C[C@@H](C)O	ZINC000131506681	341092570	/nfs/dbraw/zinc/09/25/70/341092570.db2.gz	JELSRGFCDGDOAS-CABCVRRESA-N	1	1	310.442	0.526	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N1CC[C@@H](c2cnn(C)c2)C1	ZINC000262478047	526370568	/nfs/dbraw/zinc/37/05/68/526370568.db2.gz	QQLPRDVRFSADFK-HIFRSBDPSA-N	1	1	304.442	0.879	10	30		DCEEMO
C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@@H]1CN(C2CC2)C[C@H]1C	ZINC000261862231	526376601	/nfs/dbraw/zinc/37/66/01/526376601.db2.gz	ZLNSFKYNDAWNOT-IEBDPFPHSA-N	1	1	308.348	0.557	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)N1CC[NH+](C[C@@H]2CCOC2)CC1	ZINC000410685393	527174198	/nfs/dbraw/zinc/17/41/98/527174198.db2.gz	CPKARCXUBZSALZ-HNNXBMFYSA-N	1	1	323.437	0.592	10	30		DCEEMO
CCN1CCN(c2ccc(CNC3=[NH+]C[C@@H](C)N3)cn2)CC1	ZINC000262675136	529152948	/nfs/dbraw/zinc/15/29/48/529152948.db2.gz	SVEYGRKAKHFWSC-CYBMUJFWSA-N	1	1	302.426	0.661	10	30		DCEEMO
C=CCNC(=O)CN1CCN(c2cc(CC)[nH+]c(C)n2)CC1	ZINC000359727044	546200074	/nfs/dbraw/zinc/20/00/74/546200074.db2.gz	SOXQDWRYCFVBRX-UHFFFAOYSA-N	1	1	303.410	0.772	10	30		DCEEMO
CCC[N@H+]1CCC[C@@H]1C(=O)NCCNC(=O)C1N=CC=CC1=O	ZINC000732155015	664905974	/nfs/dbraw/zinc/90/59/74/664905974.db2.gz	XCIFKKYYRIYGOT-HRZQKCLFSA-N	1	1	320.393	0.503	10	30		DCEEMO
C[C@@H](CCN1CC[NH+](C)CC1)NC(=O)c1ccnc(C#N)c1	ZINC000193857136	395780658	/nfs/dbraw/zinc/78/06/58/395780658.db2.gz	RNPOAWTWUVUILF-ZDUSSCGKSA-N	1	1	301.394	0.709	10	30		DCEEMO
CC(C)[N@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2ccc(C#N)nc2)C1	ZINC000246791083	395957662	/nfs/dbraw/zinc/95/76/62/395957662.db2.gz	ALJGEECQSXHHDV-SMDDNHRTSA-N	1	1	308.407	0.960	10	30		DCEEMO
CN(C[C@@H]1CCc2[nH+]ccn2C1)C([O-])=[NH+][C@H]1CCN(C)C1=O	ZINC000328620600	396825110	/nfs/dbraw/zinc/82/51/10/396825110.db2.gz	HCCWZCYLZBXHKB-RYUDHWBXSA-N	1	1	305.382	0.522	10	30		DCEEMO
N#CCc1ccc(OC[C@H](O)C[N@@H+]2CC[C@H](NC(N)=O)C2)cc1	ZINC000611194947	396832318	/nfs/dbraw/zinc/83/23/18/396832318.db2.gz	RTHJWHXKDVWTJS-UONOGXRCSA-N	1	1	318.377	0.235	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC([N@@H+](C)CCO)CC1	ZINC000613035212	397181184	/nfs/dbraw/zinc/18/11/84/397181184.db2.gz	NJSNUDYNIQUBGV-OAHLLOKOSA-N	1	1	311.426	0.372	10	30		DCEEMO
C=CCNC(=O)C[N@@H+]1CC[C@@](COC)(C(=O)OC(C)(C)C)C1	ZINC000602960862	397534202	/nfs/dbraw/zinc/53/42/02/397534202.db2.gz	JGNPWCFHPCRQOD-MRXNPFEDSA-N	1	1	312.410	0.969	10	30		DCEEMO
Cc1onc(CC(=O)N2CCO[C@H]3CC[N@H+](C)C[C@H]32)c1C#N	ZINC000408065746	160026601	/nfs/dbraw/zinc/02/66/01/160026601.db2.gz	QBPAXRQOXHFOPM-KGLIPLIRSA-N	1	1	304.350	0.329	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2CC[C@@H]3OCC[N@H+](C)[C@H]3C2)nc1	ZINC000285022374	415607629	/nfs/dbraw/zinc/60/76/29/415607629.db2.gz	MXACNIVMGLKZAI-GJZGRUSLSA-N	1	1	316.405	0.907	10	30		DCEEMO
C=CCNC(=O)[C@H](C)[N@@H+]1CCCN(Cc2noc(C)n2)CC1	ZINC000105866796	415639085	/nfs/dbraw/zinc/63/90/85/415639085.db2.gz	LSCHOHPDWSTKEA-LBPRGKRZSA-N	1	1	307.398	0.576	10	30		DCEEMO
C=CCNC(=O)[C@H](C)[N@H+]1CCCN(Cc2noc(C)n2)CC1	ZINC000105866796	415639092	/nfs/dbraw/zinc/63/90/92/415639092.db2.gz	LSCHOHPDWSTKEA-LBPRGKRZSA-N	1	1	307.398	0.576	10	30		DCEEMO
C[NH+](C)C[C@@H]1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329394449	416166525	/nfs/dbraw/zinc/16/65/25/416166525.db2.gz	VGFYPTUYUNTVQX-RWMBFGLXSA-N	1	1	308.386	0.016	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCc2cnn(CC)c2)CC1	ZINC000348273198	416234747	/nfs/dbraw/zinc/23/47/47/416234747.db2.gz	BVHNWDDHUYTLRG-UHFFFAOYSA-N	1	1	305.426	0.365	10	30		DCEEMO
C=CCn1c(COCC)nnc1N1CC[N@@H+]2CCOC[C@H]2C1	ZINC000554611828	416709946	/nfs/dbraw/zinc/70/99/46/416709946.db2.gz	HRKOIDOKXDZJNA-CYBMUJFWSA-N	1	1	307.398	0.521	10	30		DCEEMO
C=CCn1c(COCC)nnc1N1CC[N@H+]2CCOC[C@H]2C1	ZINC000554611828	416709950	/nfs/dbraw/zinc/70/99/50/416709950.db2.gz	HRKOIDOKXDZJNA-CYBMUJFWSA-N	1	1	307.398	0.521	10	30		DCEEMO
C=CCN1CC[C@H]([N@@H+]2CCc3nn(CC)c(=O)cc3C2)C1=O	ZINC000375609142	417007729	/nfs/dbraw/zinc/00/77/29/417007729.db2.gz	WWMJAHPPAJTCMR-AWEZNQCLSA-N	1	1	302.378	0.408	10	30		DCEEMO
C=CCN1CC[C@H]([N@H+]2CCc3nn(CC)c(=O)cc3C2)C1=O	ZINC000375609142	417007733	/nfs/dbraw/zinc/00/77/33/417007733.db2.gz	WWMJAHPPAJTCMR-AWEZNQCLSA-N	1	1	302.378	0.408	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)C[N@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1	ZINC000246471878	276352017	/nfs/dbraw/zinc/35/20/17/276352017.db2.gz	ODONNOHPMVRBEP-BZUAXINKSA-N	1	1	322.453	0.647	10	30		DCEEMO
C[C@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCC[C@](O)(C(N)=O)C1	ZINC000367490499	278149290	/nfs/dbraw/zinc/14/92/90/278149290.db2.gz	UFJAFIASLVBOCQ-MLGOLLRUSA-N	1	1	322.409	0.030	10	30		DCEEMO
C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CCC[C@](O)(C(N)=O)C1	ZINC000367490499	278149292	/nfs/dbraw/zinc/14/92/92/278149292.db2.gz	UFJAFIASLVBOCQ-MLGOLLRUSA-N	1	1	322.409	0.030	10	30		DCEEMO
CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)C(C)(C)C#N)CC2)C1	ZINC000105818410	337386819	/nfs/dbraw/zinc/38/68/19/337386819.db2.gz	RGRVBKXWVHBONR-OAHLLOKOSA-N	1	1	322.453	0.790	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1CC[N@H+]2CCC[C@H]2C1	ZINC000425869195	338018012	/nfs/dbraw/zinc/01/80/12/338018012.db2.gz	JKZDBLCPRBBTLF-AJNGGQMLSA-N	1	1	321.421	0.437	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1CC[N@H+]2CCC[C@@H]2C1	ZINC000425869199	338018026	/nfs/dbraw/zinc/01/80/26/338018026.db2.gz	JKZDBLCPRBBTLF-YJNKXOJESA-N	1	1	321.421	0.437	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCC[N@H+](C)[C@H](C)CC	ZINC000425882777	338018150	/nfs/dbraw/zinc/01/81/50/338018150.db2.gz	MILBGLBKBHHOCH-RDBSUJKOSA-N	1	1	311.426	0.540	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H](C)C1=CC[N@@H+](C)CC1	ZINC000425910245	338018826	/nfs/dbraw/zinc/01/88/26/338018826.db2.gz	UQTPLOYSFKJKON-SNPRPXQTSA-N	1	1	321.421	0.460	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CC[NH+](C2CCC2)CC1	ZINC000425909870	338018939	/nfs/dbraw/zinc/01/89/39/338018939.db2.gz	RKSHLQXLJGVIGZ-ZFWWWQNUSA-N	1	1	321.421	0.390	10	30		DCEEMO
CC[C@H]1CN(CCC(=O)N(C)CCC#N)CC[N@H+]1C[C@H](C)O	ZINC000245676809	341308986	/nfs/dbraw/zinc/30/89/86/341308986.db2.gz	JELSRGFCDGDOAS-GJZGRUSLSA-N	1	1	310.442	0.526	10	30		DCEEMO
CC[C@H]1C[N@H+](CCC(=O)N(C)CCC#N)CCN1C[C@H](C)O	ZINC000245676809	341308987	/nfs/dbraw/zinc/30/89/87/341308987.db2.gz	JELSRGFCDGDOAS-GJZGRUSLSA-N	1	1	310.442	0.526	10	30		DCEEMO
CC[C@H]1C[N@@H+](CCC(=O)N(C)CCC#N)CCN1C[C@H](C)O	ZINC000245676809	341308988	/nfs/dbraw/zinc/30/89/88/341308988.db2.gz	JELSRGFCDGDOAS-GJZGRUSLSA-N	1	1	310.442	0.526	10	30		DCEEMO
C[C@H](C(=O)Nc1ccccc1C#N)N1CC[N@H+](CCO)[C@H](C)C1	ZINC000249596441	526166067	/nfs/dbraw/zinc/16/60/67/526166067.db2.gz	WYWUWWXQPTYVQT-ZIAGYGMSSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@H](C(=O)Nc1ccccc1C#N)N1CC[N@@H+](CCO)[C@H](C)C1	ZINC000249596441	526166073	/nfs/dbraw/zinc/16/60/73/526166073.db2.gz	WYWUWWXQPTYVQT-ZIAGYGMSSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[NH+]=C(NCCN1CCCC1)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261816460	526356311	/nfs/dbraw/zinc/35/63/11/526356311.db2.gz	TZZIHSVZENFKSD-INIZCTEOSA-N	1	1	307.442	0.260	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)N2C[C@@H](C)OC[C@@H]2C)CC1	ZINC000408236105	526451298	/nfs/dbraw/zinc/45/12/98/526451298.db2.gz	NELSLFFKVMVMAD-QWHCGFSZSA-N	1	1	317.455	0.580	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H](c2nncn2CC)C1	ZINC000161316168	526590942	/nfs/dbraw/zinc/59/09/42/526590942.db2.gz	MGWFWLMXGXTWGB-LBPRGKRZSA-N	1	1	320.397	0.489	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H](c2nncn2CC)C1	ZINC000161316168	526590945	/nfs/dbraw/zinc/59/09/45/526590945.db2.gz	MGWFWLMXGXTWGB-LBPRGKRZSA-N	1	1	320.397	0.489	10	30		DCEEMO
C=CCNC(=O)[C@H](C)[N@H+]1CCCC[C@H](N2CCN(C)CC2)C1	ZINC000174876839	526632233	/nfs/dbraw/zinc/63/22/33/526632233.db2.gz	IARADPIFXHUMRB-HOTGVXAUSA-N	1	1	308.470	0.779	10	30		DCEEMO
C#CCC(CC#C)C(=O)N1CCN([C@@H]2CCC[N@H+](C)C2)CC1	ZINC000376732693	526671956	/nfs/dbraw/zinc/67/19/56/526671956.db2.gz	FFLWQBJDBPEEGN-QGZVFWFLSA-N	1	1	301.434	0.888	10	30		DCEEMO
C=CCC[C@@H](O)C[N@@H+]1CCCN(S(=O)(=O)N(C)C)CC1	ZINC000377766046	527455122	/nfs/dbraw/zinc/45/51/22/527455122.db2.gz	KCUUYGPTODZLGZ-CYBMUJFWSA-N	1	1	305.444	0.128	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)CN1CC[N@@H+](C[C@H](C)O)[C@H](C)C1	ZINC000247212991	528693161	/nfs/dbraw/zinc/69/31/61/528693161.db2.gz	PYTMOEJSFHEKRK-KFWWJZLASA-N	1	1	310.442	0.381	10	30		DCEEMO
CS(=O)(=O)N1CCC[C@H](C[N@@H+]2CCCC[C@H]2C(N)=NO)C1	ZINC000250948071	665593651	/nfs/dbraw/zinc/59/36/51/665593651.db2.gz	NFTSGNYPHSLCLK-NEPJUHHUSA-N	1	1	318.443	0.259	10	30		DCEEMO
CS(=O)(=O)N1CCC[C@H](C[N@H+]2CCCC[C@H]2C(N)=NO)C1	ZINC000250948071	665593653	/nfs/dbraw/zinc/59/36/53/665593653.db2.gz	NFTSGNYPHSLCLK-NEPJUHHUSA-N	1	1	318.443	0.259	10	30		DCEEMO
Cc1noc([C@]2(O)CC[N@@H+](C[C@@H](O)c3ccc(C#N)cc3)C2)n1	ZINC000764038125	668431814	/nfs/dbraw/zinc/43/18/14/668431814.db2.gz	NASJRLZULGNXFO-ZBFHGGJFSA-N	1	1	314.345	0.877	10	30		DCEEMO
C#CCNC(=O)C[NH+]1CCc2cc(OC)c(OC)cc2CC1	ZINC000138719479	685124509	/nfs/dbraw/zinc/12/45/09/685124509.db2.gz	XUCZWUYCQFQGCB-UHFFFAOYSA-N	1	1	302.374	0.854	10	30		DCEEMO
CON=Cc1ccc(C(=O)N2CC[N@H+](CCO)[C@@H](C)C2)cc1	ZINC000588531426	747409093	/nfs/dbraw/zinc/40/90/93/747409093.db2.gz	QJSLXZYADWPIAA-ZDUSSCGKSA-N	1	1	305.378	0.806	10	30		DCEEMO
CON=Cc1ccc(C(=O)N2CC[N@@H+](CCO)[C@@H](C)C2)cc1	ZINC000588531426	747409096	/nfs/dbraw/zinc/40/90/96/747409096.db2.gz	QJSLXZYADWPIAA-ZDUSSCGKSA-N	1	1	305.378	0.806	10	30		DCEEMO
C#CC[N@H+](C)CCCNS(=O)(=O)c1csnc1OC	ZINC000714355856	941470075	/nfs/dbraw/zinc/47/00/75/941470075.db2.gz	ZXDHJJIWKKASBF-UHFFFAOYSA-N	1	1	303.409	0.385	10	30		DCEEMO
CC[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C(C)C)CC[N@H+]1C[C@H](C)O	ZINC000247003150	529386419	/nfs/dbraw/zinc/38/64/19/529386419.db2.gz	BQQZBJVBICIIFG-UXLLHSPISA-N	1	1	324.469	0.818	10	30		DCEEMO
C[NH+](C)[C@@H]1CCC[C@@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329074312	282188076	/nfs/dbraw/zinc/18/80/76/282188076.db2.gz	PEHPZDIHJJXZLQ-YIYPIFLZSA-N	1	1	322.413	0.594	10	30		DCEEMO
C[NH+](C)[C@@H]1CCC[C@@H](NC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329074312	282188077	/nfs/dbraw/zinc/18/80/77/282188077.db2.gz	PEHPZDIHJJXZLQ-YIYPIFLZSA-N	1	1	322.413	0.594	10	30		DCEEMO
C[C@@H](CC#N)[N@H+](C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000161857507	237103592	/nfs/dbraw/zinc/10/35/92/237103592.db2.gz	CANRRBJUQGUQTB-NSHDSACASA-N	1	1	318.381	0.058	10	30		DCEEMO
C[C@@H](CC#N)[N@@H+](C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000161857507	237103599	/nfs/dbraw/zinc/10/35/99/237103599.db2.gz	CANRRBJUQGUQTB-NSHDSACASA-N	1	1	318.381	0.058	10	30		DCEEMO
COCC[N@H+]1CC[C@H](NC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)C1	ZINC000371020021	239182080	/nfs/dbraw/zinc/18/20/80/239182080.db2.gz	SOXWWMJBGQYXMB-ZFWWWQNUSA-N	1	1	321.425	0.089	10	30		DCEEMO
C=CCNC(=O)[C@H](C)[N@H+]1C[C@@H]2COC[C@]2(C(=O)OC(C)(C)C)C1	ZINC000595716742	396650340	/nfs/dbraw/zinc/65/03/40/396650340.db2.gz	CZJOBKXXRLXDFZ-OGHNNQOOSA-N	1	1	324.421	0.967	10	30		DCEEMO
N#Cc1ccccc1OCC[N@@H+]1CC[C@](O)(Cn2ccnn2)C1	ZINC000585803721	396659404	/nfs/dbraw/zinc/65/94/04/396659404.db2.gz	XKFXIVMASRVQNH-MRXNPFEDSA-N	1	1	313.361	0.666	10	30		DCEEMO
C=CC[C@H]1CC[N@@H+](CC(=O)N2CCN(C(=O)C3CC3)CC2)C1	ZINC000625703622	396982949	/nfs/dbraw/zinc/98/29/49/396982949.db2.gz	NUGYDXHEXUSRTO-AWEZNQCLSA-N	1	1	305.422	0.965	10	30		DCEEMO
CC(=O)N1CC[N@H+](C[C@@H](O)CC2(C#N)CCOCC2)[C@H](C)C1	ZINC000599310684	397399431	/nfs/dbraw/zinc/39/94/31/397399431.db2.gz	ZUNMLWRJVQXOHH-HIFRSBDPSA-N	1	1	309.410	0.610	10	30		DCEEMO
CC(=O)N1CC[N@@H+](C[C@@H](O)CC2(C#N)CCOCC2)[C@H](C)C1	ZINC000599310684	397399433	/nfs/dbraw/zinc/39/94/33/397399433.db2.gz	ZUNMLWRJVQXOHH-HIFRSBDPSA-N	1	1	309.410	0.610	10	30		DCEEMO
C=CCCn1cc(C(=O)N2C[C@H](C)[N@@H+](CCO)C[C@@H]2C)nn1	ZINC000424893699	397403103	/nfs/dbraw/zinc/40/31/03/397403103.db2.gz	PGIVPMREJYVVJM-STQMWFEESA-N	1	1	307.398	0.381	10	30		DCEEMO
C=CCCn1cc(C(=O)N2C[C@H](C)[N@H+](CCO)C[C@@H]2C)nn1	ZINC000424893699	397403106	/nfs/dbraw/zinc/40/31/06/397403106.db2.gz	PGIVPMREJYVVJM-STQMWFEESA-N	1	1	307.398	0.381	10	30		DCEEMO
N#Cc1ccc([C@@H](O)C[N@H+]2CC[C@@H](N3CCOCC3)C2)cc1	ZINC000246142092	158658048	/nfs/dbraw/zinc/65/80/48/158658048.db2.gz	RIADLMMFRRUACN-SJORKVTESA-N	1	1	301.390	0.998	10	30		DCEEMO
CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN2CCC(C#N)CC2)C1	ZINC000057906232	415339074	/nfs/dbraw/zinc/33/90/74/415339074.db2.gz	BPYMUUBPWUTFPO-MRXNPFEDSA-N	1	1	322.453	0.695	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@H+](C)C1CCN(CCn2cccn2)CC1	ZINC000105863389	415633950	/nfs/dbraw/zinc/63/39/50/415633950.db2.gz	MZHOSBGJWXWKLJ-HNNXBMFYSA-N	1	1	317.437	0.417	10	30		DCEEMO
CC(C)C[C@H](CNC(=O)N1CCO[C@H](C#N)C1)[NH+]1CCOCC1	ZINC000106330264	415642994	/nfs/dbraw/zinc/64/29/94/415642994.db2.gz	INMBRHVCGHGGBB-HUUCEWRRSA-N	1	1	324.425	0.667	10	30		DCEEMO
C=CCCOCCNC(=O)C(=O)N(C)[C@H]1CC[N@@H+](C)[C@@H](C)C1	ZINC000289376703	415706425	/nfs/dbraw/zinc/70/64/25/415706425.db2.gz	KCPOJYVZIPLIBD-KBPBESRZSA-N	1	1	311.426	0.636	10	30		DCEEMO
C[N@H+]1CC[C@](O)(CNS(=O)(=O)c2ccc(F)c(C#N)c2)C1	ZINC000358217206	416213856	/nfs/dbraw/zinc/21/38/56/416213856.db2.gz	VOJVYKJHBAIHRS-ZDUSSCGKSA-N	1	1	313.354	0.042	10	30		DCEEMO
CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2C[N@@H+](CC(=O)NCC#N)C[C@@H]21	ZINC000186008255	416254115	/nfs/dbraw/zinc/25/41/15/416254115.db2.gz	SGRIUNRUIWKPLH-RWMBFGLXSA-N	1	1	322.409	0.861	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[NH2+][C@@](C)(CO)c1cccc(O)c1	ZINC000451042558	417295924	/nfs/dbraw/zinc/29/59/24/417295924.db2.gz	WDALGSWYDXKBPD-HNNXBMFYSA-N	1	1	307.350	0.201	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)SC[C@H]1C[N@H+](C)CCO1	ZINC000570161351	417322614	/nfs/dbraw/zinc/32/26/14/417322614.db2.gz	JUYMFLZCCWAZFP-WDEREUQCSA-N	1	1	301.412	0.451	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)SC[C@H]1C[N@@H+](C)CCO1	ZINC000570161351	417322622	/nfs/dbraw/zinc/32/26/22/417322622.db2.gz	JUYMFLZCCWAZFP-WDEREUQCSA-N	1	1	301.412	0.451	10	30		DCEEMO
CC[N@H+]1CCC[C@H]1CNC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000377917954	276378753	/nfs/dbraw/zinc/37/87/53/276378753.db2.gz	SWKIQKTYQDDSSY-LSDHHAIUSA-N	1	1	305.426	0.852	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[NH+]1CCC(N(C)c2cccnn2)CC1	ZINC000105806891	335788326	/nfs/dbraw/zinc/78/83/26/335788326.db2.gz	RLKNSCDGNXTCBV-CYBMUJFWSA-N	1	1	301.394	0.515	10	30		DCEEMO
C=CCOCCNC(=O)[C@H]1CC(=O)N(C[C@H]2CCC[N@@H+]2CC)C1	ZINC000376844798	337042573	/nfs/dbraw/zinc/04/25/73/337042573.db2.gz	LRJOLWRQTSQDGN-LSDHHAIUSA-N	1	1	323.437	0.638	10	30		DCEEMO
C=CCOCCNC(=O)[C@@H]1CC(=O)N(C[C@@H]2CCC[N@@H+]2CC)C1	ZINC000376844795	337042628	/nfs/dbraw/zinc/04/26/28/337042628.db2.gz	LRJOLWRQTSQDGN-CABCVRRESA-N	1	1	323.437	0.638	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CC[N@@H+](C)C[C@H]1C(C)C	ZINC000425910738	338018927	/nfs/dbraw/zinc/01/89/27/338018927.db2.gz	XWKOUSFOJIEWEZ-KKUMJFAQSA-N	1	1	323.437	0.492	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CC[N@H+](C)C[C@H]1C(C)C	ZINC000425910738	338018928	/nfs/dbraw/zinc/01/89/28/338018928.db2.gz	XWKOUSFOJIEWEZ-KKUMJFAQSA-N	1	1	323.437	0.492	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1CC[N@H+]2CCCC[C@@H]12	ZINC000425874958	534587520	/nfs/dbraw/zinc/58/75/20/534587520.db2.gz	SGPFUFJRDQICQE-XGUBFFRZSA-N	1	1	321.421	0.437	10	30		DCEEMO
C[NH+]=C(NCCN(C)C1CCCC1)N[C@@H]1CCc2ncnn2C1	ZINC000152104052	526354456	/nfs/dbraw/zinc/35/44/56/526354456.db2.gz	XLQGTJJCVUSIBL-CYBMUJFWSA-N	1	1	319.457	0.632	10	30		DCEEMO
C[NH+]=C(NCCc1nc(C)no1)N[C@@H]1CN(C2CC2)C[C@@H]1C	ZINC000261715022	526365746	/nfs/dbraw/zinc/36/57/46/526365746.db2.gz	HQQWCQQNKOLJHL-GXFFZTMASA-N	1	1	306.414	0.568	10	30		DCEEMO
C=CCOCCNC(=O)N[C@H]1CC[N@H+](C2CCN(C)CC2)C1	ZINC000371638215	526779348	/nfs/dbraw/zinc/77/93/48/526779348.db2.gz	PJLMCMIZDVWCML-AWEZNQCLSA-N	1	1	310.442	0.657	10	30		DCEEMO
C=CCOCCNC(=O)N[C@H]1CCN(C2CC[NH+](C)CC2)C1	ZINC000371638215	526779350	/nfs/dbraw/zinc/77/93/50/526779350.db2.gz	PJLMCMIZDVWCML-AWEZNQCLSA-N	1	1	310.442	0.657	10	30		DCEEMO
CC[NH+]=C(NCCN1CCCC1)N1CC[C@H](N2CCOCC2)C1	ZINC000175525283	528805520	/nfs/dbraw/zinc/80/55/20/528805520.db2.gz	ZCPIFRKQAVKTFX-INIZCTEOSA-N	1	1	323.485	0.454	10	30		DCEEMO
CCN1CC[NH+](CCC(=O)N2CCN(C3CC3)[C@H](C#N)C2)CC1	ZINC000369220647	529140569	/nfs/dbraw/zinc/14/05/69/529140569.db2.gz	LDRUUCYWKLMUIS-MRXNPFEDSA-N	1	1	319.453	0.213	10	30		DCEEMO
C=CCn1cc(C(=O)N2CCOC[C@@H]2[C@@H]2CCC[N@@H+]2C)nn1	ZINC000615274836	546317591	/nfs/dbraw/zinc/31/75/91/546317591.db2.gz	KLHPXAJLRDITNO-UONOGXRCSA-N	1	1	305.382	0.399	10	30		DCEEMO
CCc1nc(CCNC(=[NH+]C)N2CC[C@@H](N3CC=CC3)C2)no1	ZINC000262800373	662583213	/nfs/dbraw/zinc/58/32/13/662583213.db2.gz	QXPLPWDVABRIPZ-CYBMUJFWSA-N	1	1	318.425	0.696	10	30		DCEEMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC[C@@H](C(=O)N2CCCC2)C1	ZINC000732175987	664907801	/nfs/dbraw/zinc/90/78/01/664907801.db2.gz	IFZXTIRECLZROS-CVEARBPZSA-N	1	1	317.433	0.945	10	30		DCEEMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC[C@@H](C(=O)N2CCCC2)C1	ZINC000732175987	664907802	/nfs/dbraw/zinc/90/78/02/664907802.db2.gz	IFZXTIRECLZROS-CVEARBPZSA-N	1	1	317.433	0.945	10	30		DCEEMO
Cc1noc([C@@]2(O)CC[N@@H+](C[C@@H](O)c3ccc(C#N)cc3)C2)n1	ZINC000764038122	668432315	/nfs/dbraw/zinc/43/23/15/668432315.db2.gz	NASJRLZULGNXFO-GDBMZVCRSA-N	1	1	314.345	0.877	10	30		DCEEMO
C[C@@H]1CN(CC(=O)Nc2ccc(C#N)cc2)CC[N@@H+]1CCO	ZINC000187689774	237354147	/nfs/dbraw/zinc/35/41/47/237354147.db2.gz	VTBGROKMMXHBIE-CYBMUJFWSA-N	1	1	302.378	0.495	10	30		DCEEMO
C[C@@H]1CN(CC(=O)Nc2ccc(C#N)cc2)CC[N@H+]1CCO	ZINC000187689774	237354155	/nfs/dbraw/zinc/35/41/55/237354155.db2.gz	VTBGROKMMXHBIE-CYBMUJFWSA-N	1	1	302.378	0.495	10	30		DCEEMO
C[C@H]1CN(CCC(=O)Nc2sccc2C#N)CC[N@H+]1CCO	ZINC000187707078	200147439	/nfs/dbraw/zinc/14/74/39/200147439.db2.gz	ABUNEDKVRCSULU-LBPRGKRZSA-N	1	1	322.434	0.947	10	30		DCEEMO
C[C@H]1C[N@H+](CCC(=O)Nc2sccc2C#N)CCN1CCO	ZINC000187707078	200147440	/nfs/dbraw/zinc/14/74/40/200147440.db2.gz	ABUNEDKVRCSULU-LBPRGKRZSA-N	1	1	322.434	0.947	10	30		DCEEMO
C[C@H]1C[N@@H+](CCC(=O)Nc2sccc2C#N)CCN1CCO	ZINC000187707078	200147442	/nfs/dbraw/zinc/14/74/42/200147442.db2.gz	ABUNEDKVRCSULU-LBPRGKRZSA-N	1	1	322.434	0.947	10	30		DCEEMO
COCC[N@H+]1CC[C@@H](NC(=O)N2CCN(C3CC3)[C@H](C#N)C2)C1	ZINC000371020019	532976246	/nfs/dbraw/zinc/97/62/46/532976246.db2.gz	SOXWWMJBGQYXMB-UKRRQHHQSA-N	1	1	321.425	0.089	10	30		DCEEMO
C[C@@H](C(=O)N1CCN(C(=O)CC#N)CC1)[N@@H+]1[C@H](C)CC[C@@H]1C	ZINC000408063540	533206437	/nfs/dbraw/zinc/20/64/37/533206437.db2.gz	JEKHGENQLVDOMV-MJBXVCDLSA-N	1	1	306.410	0.832	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@@H+]1CCCN(c2ncccc2C#N)CC1	ZINC000098136841	395762141	/nfs/dbraw/zinc/76/21/41/395762141.db2.gz	MTRLIKZSIGSNCQ-CQSZACIVSA-N	1	1	311.389	0.603	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCCN(c2ncccc2C#N)CC1	ZINC000098136841	395762143	/nfs/dbraw/zinc/76/21/43/395762143.db2.gz	MTRLIKZSIGSNCQ-CQSZACIVSA-N	1	1	311.389	0.603	10	30		DCEEMO
C[C@H](O)C[NH+]1CCN(C(=O)NCc2ccc(C#N)cc2F)CC1	ZINC000588339543	396684877	/nfs/dbraw/zinc/68/48/77/396684877.db2.gz	DXVLMCVMLKWJTR-LBPRGKRZSA-N	1	1	320.368	0.905	10	30		DCEEMO
C=C(C)[C@H](CO)[N@@H+](C)CC(=O)N1CCC(C(=O)OCC)CC1	ZINC000611237406	396841341	/nfs/dbraw/zinc/84/13/41/396841341.db2.gz	JSBJPVORKULKJE-AWEZNQCLSA-N	1	1	312.410	0.657	10	30		DCEEMO
C=C(C)[C@H](CO)[N@H+](C)CC(=O)N1CCC(C(=O)OCC)CC1	ZINC000611237406	396841347	/nfs/dbraw/zinc/84/13/47/396841347.db2.gz	JSBJPVORKULKJE-AWEZNQCLSA-N	1	1	312.410	0.657	10	30		DCEEMO
CC[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)n1cnc(C#N)n1	ZINC000619596111	397155347	/nfs/dbraw/zinc/15/53/47/397155347.db2.gz	GKWDBJOAORMWPN-UPJWGTAASA-N	1	1	302.382	0.796	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N[C@H](C)CCN1CC[NH+](C)CC1	ZINC000613602308	397286372	/nfs/dbraw/zinc/28/63/72/397286372.db2.gz	IBWWNLIOADMZRV-ZBFHGGJFSA-N	1	1	324.469	0.600	10	30		DCEEMO
Cc1cc(C#N)ccc1C(=O)NC[C@](C)(O)C[NH+]1CCOCC1	ZINC000126582455	158266033	/nfs/dbraw/zinc/26/60/33/158266033.db2.gz	BCDHDXJZLIJFKY-KRWDZBQOSA-N	1	1	317.389	0.680	10	30		DCEEMO
CC[N@@H+]1CCO[C@H](C(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1	ZINC000130667063	158296441	/nfs/dbraw/zinc/29/64/41/158296441.db2.gz	MBQHCLKDSNIBQE-INIZCTEOSA-N	1	1	315.373	0.869	10	30		DCEEMO
CC[N@H+]1CCO[C@H](C(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1	ZINC000130667063	158296452	/nfs/dbraw/zinc/29/64/52/158296452.db2.gz	MBQHCLKDSNIBQE-INIZCTEOSA-N	1	1	315.373	0.869	10	30		DCEEMO
CC[C@H]1CC[N@H+]1CC(=O)N1CCN(c2oc(C)nc2C#N)CC1	ZINC000330245185	159153353	/nfs/dbraw/zinc/15/33/53/159153353.db2.gz	DPSLVWRGXXMZQS-ZDUSSCGKSA-N	1	1	317.393	0.988	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)c(O)c3)[C@H]2C1	ZINC000408041920	160020901	/nfs/dbraw/zinc/02/09/01/160020901.db2.gz	OZUJMHLIWZKPLU-ZFWWWQNUSA-N	1	1	301.346	0.809	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)c(O)c3)[C@H]2C1	ZINC000408041920	160020903	/nfs/dbraw/zinc/02/09/03/160020903.db2.gz	OZUJMHLIWZKPLU-ZFWWWQNUSA-N	1	1	301.346	0.809	10	30		DCEEMO
CC(=O)N1CCN(C(=O)CC[NH2+]Cc2nc(C#N)cs2)CC1	ZINC000352855640	415345820	/nfs/dbraw/zinc/34/58/20/415345820.db2.gz	UIIKVISQOLLZPY-UHFFFAOYSA-N	1	1	321.406	0.185	10	30		DCEEMO
COCC[N@H+]1CCC[C@H]1CNS(=O)(=O)CCCCC#N	ZINC000068912639	415400323	/nfs/dbraw/zinc/40/03/23/415400323.db2.gz	LVDMYEGENZHEQW-ZDUSSCGKSA-N	1	1	303.428	0.710	10	30		DCEEMO
C=CCCC[N@@H+](C)[C@@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	ZINC000076735269	415458058	/nfs/dbraw/zinc/45/80/58/415458058.db2.gz	BHYGWBPAJPUHTH-QWHCGFSZSA-N	1	1	302.440	0.918	10	30		DCEEMO
C=CCCC[N@H+](C)[C@@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	ZINC000076735269	415458066	/nfs/dbraw/zinc/45/80/66/415458066.db2.gz	BHYGWBPAJPUHTH-QWHCGFSZSA-N	1	1	302.440	0.918	10	30		DCEEMO
C=CCSCCNC(=O)C(=O)N(C)[C@@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000286523783	415630147	/nfs/dbraw/zinc/63/01/47/415630147.db2.gz	PKWKVKYCHJJXAD-CHWSQXEVSA-N	1	1	313.467	0.963	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)CN1CC[N@H+](CCOC)[C@H](C)C1	ZINC000105833962	415634861	/nfs/dbraw/zinc/63/48/61/415634861.db2.gz	VPKQOLRTWXXNFV-LSDHHAIUSA-N	1	1	310.442	0.647	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)CN1CC[N@@H+](CCOC)[C@H](C)C1	ZINC000105833962	415634870	/nfs/dbraw/zinc/63/48/70/415634870.db2.gz	VPKQOLRTWXXNFV-LSDHHAIUSA-N	1	1	310.442	0.647	10	30		DCEEMO
C=CCNC(=O)[C@H](C)N1CCCN(Cc2cnn(C)c2)CC1	ZINC000105869512	415638484	/nfs/dbraw/zinc/63/84/84/415638484.db2.gz	YLVAQAUZAFQQNZ-AWEZNQCLSA-N	1	1	305.426	0.619	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@@H+]1CCCN(Cc2cnn(C)c2)CC1	ZINC000105869676	415638902	/nfs/dbraw/zinc/63/89/02/415638902.db2.gz	NZFJYKXKRMYJBD-AWEZNQCLSA-N	1	1	303.410	0.066	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@H+]1CCCN(Cc2cnn(C)c2)CC1	ZINC000105869676	415638909	/nfs/dbraw/zinc/63/89/09/415638909.db2.gz	NZFJYKXKRMYJBD-AWEZNQCLSA-N	1	1	303.410	0.066	10	30		DCEEMO
C[N@H+]1CCCC[C@H]1CN1CCN(C(=O)CSCC#N)CC1	ZINC000107282742	415663576	/nfs/dbraw/zinc/66/35/76/415663576.db2.gz	HKJKHAVCBMJCKM-AWEZNQCLSA-N	1	1	310.467	0.872	10	30		DCEEMO
C=C(CC)CNC(=O)C(=O)N1CC[NH2+]C[C@H]1c1cccnc1	ZINC000418887725	416392918	/nfs/dbraw/zinc/39/29/18/416392918.db2.gz	NJPCMNKMPARRHV-AWEZNQCLSA-N	1	1	302.378	0.637	10	30		DCEEMO
C=CC[NH+]1CCC(NC(=O)N2C[C@@H](C)N(CCO)C[C@@H]2C)CC1	ZINC000419458432	416402068	/nfs/dbraw/zinc/40/20/68/416402068.db2.gz	ZUQITWFNAVBJTP-CABCVRRESA-N	1	1	324.469	0.733	10	30		DCEEMO
N#Cc1cnc(N[C@H]2CC[N@@H+](CCN3CCOCC3)C2)cn1	ZINC000363697562	268312592	/nfs/dbraw/zinc/31/25/92/268312592.db2.gz	FNYIHXYSPPBCLF-ZDUSSCGKSA-N	1	1	302.382	0.167	10	30		DCEEMO
Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[N@@H+]2CCOC[C@H]2C1	ZINC000548912395	288186961	/nfs/dbraw/zinc/18/69/61/288186961.db2.gz	ZEJVOUCOEUOUDS-OAHLLOKOSA-N	1	1	324.388	0.875	10	30		DCEEMO
Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[N@H+]2CCOC[C@H]2C1	ZINC000548912395	288186964	/nfs/dbraw/zinc/18/69/64/288186964.db2.gz	ZEJVOUCOEUOUDS-OAHLLOKOSA-N	1	1	324.388	0.875	10	30		DCEEMO
Cn1c(-c2cccc(C#N)c2)nnc1N1CC[N@@H+]2CCOC[C@@H]2C1	ZINC000554617684	288333854	/nfs/dbraw/zinc/33/38/54/288333854.db2.gz	UUHZKJAPAZCWKF-HNNXBMFYSA-N	1	1	324.388	0.875	10	30		DCEEMO
Cn1c(-c2cccc(C#N)c2)nnc1N1CC[N@H+]2CCOC[C@@H]2C1	ZINC000554617684	288333860	/nfs/dbraw/zinc/33/38/60/288333860.db2.gz	UUHZKJAPAZCWKF-HNNXBMFYSA-N	1	1	324.388	0.875	10	30		DCEEMO
C[C@H](CC#N)N(C)S(=O)(=O)N1C[C@@H]2CCC[N@H+]2C[C@H]1C	ZINC000363470805	298277322	/nfs/dbraw/zinc/27/73/22/298277322.db2.gz	KFOYGQHNDNVRLU-UPJWGTAASA-N	1	1	300.428	0.634	10	30		DCEEMO
Cc1nc(CNC(=O)N2CCC([N@@H+]3CCO[C@H](C)C3)CC2)no1	ZINC000329799140	336083211	/nfs/dbraw/zinc/08/32/11/336083211.db2.gz	HFLHGTINBJVSMF-LLVKDONJSA-N	1	1	323.397	0.977	10	30		DCEEMO
C#CCC[NH+]1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)CC1	ZINC000301069157	336288246	/nfs/dbraw/zinc/28/82/46/336288246.db2.gz	DYIMPFDMVPYZBB-UHFFFAOYSA-N	1	1	303.322	0.234	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCC[N@H+](CC)C(C)C	ZINC000425909403	338018689	/nfs/dbraw/zinc/01/86/89/338018689.db2.gz	OQTSUFPVDLGIQL-KBPBESRZSA-N	1	1	311.426	0.540	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000425910974	338018886	/nfs/dbraw/zinc/01/88/86/338018886.db2.gz	ZMUQZWWBEIFGAU-BARDWOONSA-N	1	1	323.437	0.635	10	30		DCEEMO
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CC[N@@H+](CCO)C[C@H]1C	ZINC000458746398	339004545	/nfs/dbraw/zinc/00/45/45/339004545.db2.gz	XUSIEPPRSWGURE-ILXRZTDVSA-N	1	1	311.426	0.676	10	30		DCEEMO
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CC[N@H+](CCO)C[C@H]1C	ZINC000458746398	339004546	/nfs/dbraw/zinc/00/45/46/339004546.db2.gz	XUSIEPPRSWGURE-ILXRZTDVSA-N	1	1	311.426	0.676	10	30		DCEEMO
CC[C@@H]1CN(C(=O)C2(C#N)CCOCC2)CC[N@@H+]1C[C@H](C)O	ZINC000246720760	341356289	/nfs/dbraw/zinc/35/62/89/341356289.db2.gz	DPSRHZMQZWQDFL-UONOGXRCSA-N	1	1	309.410	0.610	10	30		DCEEMO
CC[C@@H]1CN(C(=O)C2(C#N)CCOCC2)CC[N@H+]1C[C@H](C)O	ZINC000246720760	341356290	/nfs/dbraw/zinc/35/62/90/341356290.db2.gz	DPSRHZMQZWQDFL-UONOGXRCSA-N	1	1	309.410	0.610	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@H](Cc2ccncc2)C1	ZINC000368634148	526593443	/nfs/dbraw/zinc/59/34/43/526593443.db2.gz	UHVSTPYKLRRESU-AWEZNQCLSA-N	1	1	302.378	0.958	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@@H+](C)[C@H]1CCCN(c2cccnn2)C1	ZINC000247014569	527024205	/nfs/dbraw/zinc/02/42/05/527024205.db2.gz	CHRMPESWBLDJHF-KBPBESRZSA-N	1	1	301.394	0.515	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)[C@@H]1CC(=O)N(C[C@@H]2CCC[N@@H+]2CC)C1	ZINC000248534219	527204568	/nfs/dbraw/zinc/20/45/68/527204568.db2.gz	ZPEPUPDSVMXQAX-KFWWJZLASA-N	1	1	323.437	0.372	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCC[C@H](n2cncn2)C1	ZINC000171619879	528622393	/nfs/dbraw/zinc/62/23/93/528622393.db2.gz	GFQVQMCFUUOLOK-KBPBESRZSA-N	1	1	304.398	0.923	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCC[C@H](n2cncn2)C1	ZINC000171619879	528622396	/nfs/dbraw/zinc/62/23/96/528622396.db2.gz	GFQVQMCFUUOLOK-KBPBESRZSA-N	1	1	304.398	0.923	10	30		DCEEMO
C=CCCn1cc(C(=O)N2CCOC[C@H]2[C@@H]2CCC[N@@H+]2C)nn1	ZINC000615275074	546316850	/nfs/dbraw/zinc/31/68/50/546316850.db2.gz	LEHWUJWLVBEOJT-GJZGRUSLSA-N	1	1	319.409	0.789	10	30		DCEEMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@H](O)c1ccccc1OC	ZINC000730275917	664674058	/nfs/dbraw/zinc/67/40/58/664674058.db2.gz	BKTDYCYVFFECNK-GJZGRUSLSA-N	1	1	302.374	0.942	10	30		DCEEMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H](O)c1ccccc1OC	ZINC000730275917	664674059	/nfs/dbraw/zinc/67/40/59/664674059.db2.gz	BKTDYCYVFFECNK-GJZGRUSLSA-N	1	1	302.374	0.942	10	30		DCEEMO
CO[C@@H]1C[N@@H+](Cc2cc(C#N)n(C)c2)C[C@H]1c1cn(C)nn1	ZINC000886093683	667731597	/nfs/dbraw/zinc/73/15/97/667731597.db2.gz	AKGDCZQQWGYHCW-DZGCQCFKSA-N	1	1	300.366	0.640	10	30		DCEEMO
C=CCn1nnn(CN2CC[N@H+](CCOC)[C@H](C)C2)c1=S	ZINC000117322787	671193050	/nfs/dbraw/zinc/19/30/50/671193050.db2.gz	PTYPTDAYRSBRSG-GFCCVEGCSA-N	1	1	312.443	0.605	10	30		DCEEMO
N#Cc1cccc(S(=O)(=O)CC[NH2+]CC(=O)NC2CC2)c1	ZINC000163070273	772977420	/nfs/dbraw/zinc/97/74/20/772977420.db2.gz	AAEKGGUCNWSVNB-UHFFFAOYSA-N	1	1	307.375	0.200	10	30		DCEEMO
CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408233846	529407985	/nfs/dbraw/zinc/40/79/85/529407985.db2.gz	YCAWQSXBMFJYOH-CHWSQXEVSA-N	1	1	300.428	0.635	10	30		DCEEMO
C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@@H+]2CCCC[C@H]2C1	ZINC000377824335	239243381	/nfs/dbraw/zinc/24/33/81/239243381.db2.gz	RCQXDJRRHYHLBH-OLZOCXBDSA-N	1	1	300.428	0.635	10	30		DCEEMO
C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@H+]2CCCC[C@H]2C1	ZINC000377824335	239243384	/nfs/dbraw/zinc/24/33/84/239243384.db2.gz	RCQXDJRRHYHLBH-OLZOCXBDSA-N	1	1	300.428	0.635	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C	ZINC000363624667	285049318	/nfs/dbraw/zinc/04/93/18/285049318.db2.gz	JRJJYQRKDOMPRB-RDBSUJKOSA-N	1	1	314.455	0.881	10	30		DCEEMO
CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccc(C#N)nc2)[N@H+](C)C1	ZINC000285058232	131134144	/nfs/dbraw/zinc/13/41/44/131134144.db2.gz	OCJPBPXCZZHXOJ-STQMWFEESA-N	1	1	324.406	0.293	10	30		DCEEMO
CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccc(C#N)nc2)[N@@H+](C)C1	ZINC000285058232	131134145	/nfs/dbraw/zinc/13/41/45/131134145.db2.gz	OCJPBPXCZZHXOJ-STQMWFEESA-N	1	1	324.406	0.293	10	30		DCEEMO
N#CCc1ccc(OC[C@H](O)C[N@@H+]2CC[C@@H](NC(N)=O)C2)cc1	ZINC000611194948	396832609	/nfs/dbraw/zinc/83/26/09/396832609.db2.gz	RTHJWHXKDVWTJS-ZIAGYGMSSA-N	1	1	318.377	0.235	10	30		DCEEMO
N#Cc1ccc(C[N@H+]2CC[C@@H](n3cc(C(N)=O)nn3)C2)cc1F	ZINC000591636157	396953720	/nfs/dbraw/zinc/95/37/20/396953720.db2.gz	NZLDWBDWQFDHGY-GFCCVEGCSA-N	1	1	314.324	0.835	10	30		DCEEMO
N#Cc1ccc(C[N@@H+]2CC[C@@H](n3cc(C(N)=O)nn3)C2)cc1F	ZINC000591636157	396953725	/nfs/dbraw/zinc/95/37/25/396953725.db2.gz	NZLDWBDWQFDHGY-GFCCVEGCSA-N	1	1	314.324	0.835	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)NC[C@H]1CC[N@@H+]1C(C)(C)C	ZINC000612413661	397047925	/nfs/dbraw/zinc/04/79/25/397047925.db2.gz	CRVFVJNKHPJFLJ-CYBMUJFWSA-N	1	1	311.426	0.684	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCC[C@H](n2ccnn2)CC1	ZINC000602886714	397512905	/nfs/dbraw/zinc/51/29/05/397512905.db2.gz	CQCSLGIDNPTBAO-OLZOCXBDSA-N	1	1	320.397	0.705	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@@H+](C)[C@@H]1CCCN(c2cccnn2)C1	ZINC000105803542	415632092	/nfs/dbraw/zinc/63/20/92/415632092.db2.gz	CHRMPESWBLDJHF-UONOGXRCSA-N	1	1	301.394	0.515	10	30		DCEEMO
CCOCC[N@@H+]1CCN([C@@H](C)C(=O)N(C)CCC#N)C[C@@H]1C	ZINC000105835093	415635044	/nfs/dbraw/zinc/63/50/44/415635044.db2.gz	ZZUGFZVGHQWKCY-GJZGRUSLSA-N	1	1	310.442	0.790	10	30		DCEEMO
CCOCC[N@H+]1CCN([C@@H](C)C(=O)N(C)CCC#N)C[C@@H]1C	ZINC000105835093	415635050	/nfs/dbraw/zinc/63/50/50/415635050.db2.gz	ZZUGFZVGHQWKCY-GJZGRUSLSA-N	1	1	310.442	0.790	10	30		DCEEMO
C=C[C@](C)(O)CC(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1	ZINC000354258417	415785538	/nfs/dbraw/zinc/78/55/38/415785538.db2.gz	ZTBJOXYRWFRMCZ-WBVHZDCISA-N	1	1	309.454	0.942	10	30		DCEEMO
C[C@H](C[NH+]1CCN(C)CC1)NC(=O)N[C@@H]1CCO[C@@H]1C1CC1	ZINC000328812265	416134341	/nfs/dbraw/zinc/13/43/41/416134341.db2.gz	BJYFBGDVRWGVLB-BPLDGKMQSA-N	1	1	310.442	0.693	10	30		DCEEMO
CNC(=O)Cn1cc(NC(=O)N2CC[N@H+]3CCC[C@H]3C2)cn1	ZINC000329138133	416152730	/nfs/dbraw/zinc/15/27/30/416152730.db2.gz	IBRPEKLVSLVXSA-LBPRGKRZSA-N	1	1	306.370	0.795	10	30		DCEEMO
COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CCO[C@@H](C(N)=O)C1	ZINC000329491606	416172957	/nfs/dbraw/zinc/17/29/57/416172957.db2.gz	VOZVKYUCXAUFRD-VXGBXAGGSA-N	1	1	314.386	0.247	10	30		DCEEMO
CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)NCCN1CCNC(=O)C1	ZINC000329296069	416162581	/nfs/dbraw/zinc/16/25/81/416162581.db2.gz	KICCSWSJOUVVDE-ZIAGYGMSSA-N	1	1	323.441	0.731	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N[C@H](C)C[NH+]1CCN(C)CC1	ZINC000567728670	417067135	/nfs/dbraw/zinc/06/71/35/417067135.db2.gz	RXNVRBSLPARDCR-ILXRZTDVSA-N	1	1	310.442	0.513	10	30		DCEEMO
C[C@H]1C[N@@H+](CC(C)(C)O)CCN1C(=O)c1ccc(C#N)n1C	ZINC000450967140	417287587	/nfs/dbraw/zinc/28/75/87/417287587.db2.gz	LALOYAVVTWVFOX-LBPRGKRZSA-N	1	1	304.394	0.814	10	30		DCEEMO
C=CC[NH+]1CCC(NC(=O)C(=O)N2C[C@H]3CCC[C@@H](C2)N3)CC1	ZINC000419733320	276894244	/nfs/dbraw/zinc/89/42/44/276894244.db2.gz	UDCUYUUODWVLTE-GASCZTMLSA-N	1	1	320.437	0.106	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1C[C@@H]2CCCC[C@H]2C1	ZINC000261748911	277751806	/nfs/dbraw/zinc/75/18/06/277751806.db2.gz	NGKVAMGXWRQDQE-HRCADAONSA-N	1	1	305.470	0.684	10	30		DCEEMO
C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)N[C@H]1CC[C@H](O)CC1	ZINC000329633867	289044266	/nfs/dbraw/zinc/04/42/66/289044266.db2.gz	WUZUFCCUBCHNCA-KBUPBQIOSA-N	1	1	311.426	0.999	10	30		DCEEMO
N#CC1(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3)CC2)CCC1	ZINC000525885627	335138071	/nfs/dbraw/zinc/13/80/71/335138071.db2.gz	DHZLOQPXJBZGQW-UHFFFAOYSA-N	1	1	318.421	0.883	10	30		DCEEMO
C[C@](O)(CNC(=O)[C@@]1(C)CCCNC1=O)C[NH+]1CCOCC1	ZINC000330262106	336130905	/nfs/dbraw/zinc/13/09/05/336130905.db2.gz	URXIZMCABNYDLN-GJZGRUSLSA-N	1	1	313.398	0.783	10	30		DCEEMO
C#CCC[NH+]1CCN(CC(=O)N2CCOC[C@@H]2C2CC2)CC1	ZINC000376854010	337042764	/nfs/dbraw/zinc/04/27/64/337042764.db2.gz	GMDAJQFNTBRFSV-MRXNPFEDSA-N	1	1	305.422	0.265	10	30		DCEEMO
C=CCCCNC(=O)C(=O)N1CC[NH2+]C[C@@H]1c1cccnc1	ZINC000419040581	337474671	/nfs/dbraw/zinc/47/46/71/337474671.db2.gz	IWKHLSUPSSWGMA-CQSZACIVSA-N	1	1	302.378	0.637	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1CC[N@@H+](C)[C@@H](C)C1	ZINC000425893469	338018531	/nfs/dbraw/zinc/01/85/31/338018531.db2.gz	XJYAGYRTUTUNQB-XUXIUFHCSA-N	1	1	309.410	0.293	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCC(=O)N2CCC[C@@H]2C)CC1	ZINC000438792981	338352175	/nfs/dbraw/zinc/35/21/75/338352175.db2.gz	PPQXEWCGGLXXPB-HNNXBMFYSA-N	1	1	322.453	0.307	10	30		DCEEMO
C[NH+]=C(NCCN1CCCC1)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261816463	526355723	/nfs/dbraw/zinc/35/57/23/526355723.db2.gz	TZZIHSVZENFKSD-MRXNPFEDSA-N	1	1	307.442	0.260	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N(C)Cc1ccc(F)cc1	ZINC000262764991	526373438	/nfs/dbraw/zinc/37/34/38/526373438.db2.gz	FXUBGXRTMMFCFU-MRXNPFEDSA-N	1	1	319.428	0.833	10	30		DCEEMO
C=CCC[C@H](O)C[N@H+]1CCCN(S(=O)(=O)C2CC2)CC1	ZINC000374831505	527490588	/nfs/dbraw/zinc/49/05/88/527490588.db2.gz	ZYMSBUPPFYWJEV-ZDUSSCGKSA-N	1	1	302.440	0.813	10	30		DCEEMO
C#CCOc1ccc(NC(=O)C(=O)N[C@@H]2CCC[N@H+](C)C2)cc1	ZINC000731127537	664838358	/nfs/dbraw/zinc/83/83/58/664838358.db2.gz	GKROJLPCLGFGFV-CQSZACIVSA-N	1	1	315.373	0.848	10	30		DCEEMO
N#C[C@@H]1CN(C(=O)N[C@H]2CC[N@H+]3CCCC[C@H]23)CCN1C1CC1	ZINC000732677127	664951548	/nfs/dbraw/zinc/95/15/48/664951548.db2.gz	JCIDONJLQTWTQV-OWCLPIDISA-N	1	1	317.437	0.995	10	30		DCEEMO
N#C[C@H]1CN(C(=O)NCC[NH+]2CCSCC2)CCN1C1CC1	ZINC000732892097	664970530	/nfs/dbraw/zinc/97/05/30/664970530.db2.gz	RHRUNNNNZJKEKI-AWEZNQCLSA-N	1	1	323.466	0.417	10	30		DCEEMO
C=CCNC(=O)CNC(=O)N[C@H]1CC[N@@H+](CC2CCCC2)C1	ZINC000180722569	1185175286	/nfs/dbraw/zinc/17/52/86/1185175286.db2.gz	LRCCKUVQDZOIFB-AWEZNQCLSA-N	1	1	308.426	0.852	10	30		DCEEMO
COCc1ccccc1NC(=[NH2+])NC[C@@H]1CN2CCN1CC2	ZINC000178990880	237242529	/nfs/dbraw/zinc/24/25/29/237242529.db2.gz	RQGHMLYZEFSZOC-CQSZACIVSA-N	1	1	303.410	0.559	10	30		DCEEMO
C[C@@H]1C[N@@H+](CCC(=O)N(C)CCC#N)C[C@H]1N1CCOCC1	ZINC000245527941	238158607	/nfs/dbraw/zinc/15/86/07/238158607.db2.gz	DFUFHJOGEYFIQL-HUUCEWRRSA-N	1	1	308.426	0.401	10	30		DCEEMO
C[C@](C#N)(NC(=O)C[N@@H+]1CC[C@@H](N2CCOCC2)C1)C1CC1	ZINC000246883675	238161157	/nfs/dbraw/zinc/16/11/57/238161157.db2.gz	GTUFTPSONODTPE-GDBMZVCRSA-N	1	1	306.410	0.201	10	30		DCEEMO
C[C@](C#N)(NC(=O)C[N@H+]1CC[C@@H](N2CCOCC2)C1)C1CC1	ZINC000246883675	238161159	/nfs/dbraw/zinc/16/11/59/238161159.db2.gz	GTUFTPSONODTPE-GDBMZVCRSA-N	1	1	306.410	0.201	10	30		DCEEMO
C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(C#N)nc3)[C@H]2C1	ZINC000284864138	131116999	/nfs/dbraw/zinc/11/69/99/131116999.db2.gz	DBHVYHPBWGFHPB-UONOGXRCSA-N	1	1	322.390	0.047	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(C#N)nc3)[C@H]2C1	ZINC000284864138	131117001	/nfs/dbraw/zinc/11/70/01/131117001.db2.gz	DBHVYHPBWGFHPB-UONOGXRCSA-N	1	1	322.390	0.047	10	30		DCEEMO
C[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1ccc(C#N)nc1	ZINC000247315576	395971319	/nfs/dbraw/zinc/97/13/19/395971319.db2.gz	OHGFTZYKJYSYJA-YPMHNXCESA-N	1	1	306.391	0.810	10	30		DCEEMO
CC(C)NC(=O)CC[NH+]1CCN(c2ncccc2C#N)CC1	ZINC000076479494	396205139	/nfs/dbraw/zinc/20/51/39/396205139.db2.gz	PIGRRPFVUYDTNB-UHFFFAOYSA-N	1	1	301.394	0.990	10	30		DCEEMO
COCCN1CCC[N@H+](C[C@H](O)c2ccc(C#N)cc2)CC1=O	ZINC000190767939	396411202	/nfs/dbraw/zinc/41/12/02/396411202.db2.gz	OGWJHKNUFPKRHH-INIZCTEOSA-N	1	1	317.389	0.772	10	30		DCEEMO
COCCN1CCC[N@@H+](C[C@H](O)c2ccc(C#N)cc2)CC1=O	ZINC000190767939	396411205	/nfs/dbraw/zinc/41/12/05/396411205.db2.gz	OGWJHKNUFPKRHH-INIZCTEOSA-N	1	1	317.389	0.772	10	30		DCEEMO
CN1CCC[N@H+](C[C@H](O)COc2ccc(C#N)cc2)CC1=O	ZINC000191108097	396415667	/nfs/dbraw/zinc/41/56/67/396415667.db2.gz	WKHKYSCABJDSGH-AWEZNQCLSA-N	1	1	303.362	0.462	10	30		DCEEMO
CN1CCC[N@@H+](C[C@H](O)COc2ccc(C#N)cc2)CC1=O	ZINC000191108097	396415669	/nfs/dbraw/zinc/41/56/69/396415669.db2.gz	WKHKYSCABJDSGH-AWEZNQCLSA-N	1	1	303.362	0.462	10	30		DCEEMO
CC[N@@H+]1CCCN(S(=O)(=O)c2cnc(C)c(C#N)c2)CC1	ZINC000307901585	396758143	/nfs/dbraw/zinc/75/81/43/396758143.db2.gz	UNTCYDNVLJVECC-UHFFFAOYSA-N	1	1	308.407	0.978	10	30		DCEEMO
CC[N@H+]1CCCN(S(=O)(=O)c2cnc(C)c(C#N)c2)CC1	ZINC000307901585	396758151	/nfs/dbraw/zinc/75/81/51/396758151.db2.gz	UNTCYDNVLJVECC-UHFFFAOYSA-N	1	1	308.407	0.978	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@H]1C[C@@H](C)[N@H+](C2CC2)C1	ZINC000611640388	396900022	/nfs/dbraw/zinc/90/00/22/396900022.db2.gz	HEOTYQZWPCQYOU-OLZOCXBDSA-N	1	1	309.410	0.437	10	30		DCEEMO
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(CC)[C@H]1CC[N@@H+](C)C1	ZINC000611886016	396943856	/nfs/dbraw/zinc/94/38/56/396943856.db2.gz	QGPOAHIDSGJQEL-KKUMJFAQSA-N	1	1	323.437	0.636	10	30		DCEEMO
CC[N@@H+]1CCO[C@@H](C(=O)NCCOc2ccc(C#N)cc2)C1	ZINC000081458445	158084783	/nfs/dbraw/zinc/08/47/83/158084783.db2.gz	LVBSCDWBMQHNPK-OAHLLOKOSA-N	1	1	303.362	0.774	10	30		DCEEMO
CC[N@H+]1CCO[C@@H](C(=O)NCCOc2ccc(C#N)cc2)C1	ZINC000081458445	158084784	/nfs/dbraw/zinc/08/47/84/158084784.db2.gz	LVBSCDWBMQHNPK-OAHLLOKOSA-N	1	1	303.362	0.774	10	30		DCEEMO
C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N/N)[C@@H]3O5	ZINC000027740163	415173063	/nfs/dbraw/zinc/17/30/63/415173063.db2.gz	VOFTYIFRRWVMOO-YKKXUTDFSA-N	1	1	315.373	0.491	10	30		DCEEMO
C#CCOCCC(=O)NC[C@H]1C[C@H](O)C[N@@H+]1Cc1ccccc1	ZINC000089962977	415528564	/nfs/dbraw/zinc/52/85/64/415528564.db2.gz	OQOTVVRRGHFEEE-SJORKVTESA-N	1	1	316.401	0.778	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@H](C)N1CC[N@H+](C[C@@H](C)O)[C@H](C)C1	ZINC000105823626	415634176	/nfs/dbraw/zinc/63/41/76/415634176.db2.gz	HKNUTQUQEKDJOE-OAGGEKHMSA-N	1	1	309.454	0.962	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)C1CC[NH+](Cc2nccn2C)CC1	ZINC000337081779	415905289	/nfs/dbraw/zinc/90/52/89/415905289.db2.gz	WRIUWDRAFGVXSP-CQSZACIVSA-N	1	1	306.410	0.685	10	30		DCEEMO
CCOCC[N@@H+]1CCN(C(=O)C2(C#N)CCOCC2)C[C@H]1C	ZINC000172220138	416044488	/nfs/dbraw/zinc/04/44/88/416044488.db2.gz	XDYOMXAFWVLCNO-CQSZACIVSA-N	1	1	309.410	0.876	10	30		DCEEMO
CCOCC[N@H+]1CCN(C(=O)C2(C#N)CCOCC2)C[C@H]1C	ZINC000172220138	416044493	/nfs/dbraw/zinc/04/44/93/416044493.db2.gz	XDYOMXAFWVLCNO-CQSZACIVSA-N	1	1	309.410	0.876	10	30		DCEEMO
CNC(=O)[C@@H]1CN(c2nc(N[C@H]3CCCOC3)cc[nH+]2)CCO1	ZINC000328631740	416125235	/nfs/dbraw/zinc/12/52/35/416125235.db2.gz	KVLNMRVCCHANSC-RYUDHWBXSA-N	1	1	321.381	0.859	10	30		DCEEMO
CO[C@@H]1C[C@@H](CO)N(C(=O)NC[C@H]2CCCC[N@H+]2C2CC2)C1	ZINC000329102120	416150038	/nfs/dbraw/zinc/15/00/38/416150038.db2.gz	ZXSHVRIECMHWHV-QLFBSQMISA-N	1	1	311.426	0.999	10	30		DCEEMO
CN(C)c1ncc(CN(C)C(=O)NC[C@H]2CCC[N@H+]2C)cn1	ZINC000329401689	416168846	/nfs/dbraw/zinc/16/88/46/416168846.db2.gz	YFMHZVVJIRYVFG-CYBMUJFWSA-N	1	1	306.414	0.983	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)NC[C@H]1CCC[N@@H+]1CCOC	ZINC000341545321	416212891	/nfs/dbraw/zinc/21/28/91/416212891.db2.gz	JNIJCMGIAUMXHK-CQSZACIVSA-N	1	1	311.426	0.638	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](C[C@@H](O)CCOC(C)C)CC1	ZINC000349252060	416253221	/nfs/dbraw/zinc/25/32/21/416253221.db2.gz	KXVNGQFFEVAGFC-HNNXBMFYSA-N	1	1	313.442	0.082	10	30		DCEEMO
C=CCn1cc(CNc2cc[nH+]c(N3CCOCC3)n2)nn1	ZINC000425262312	416688382	/nfs/dbraw/zinc/68/83/82/416688382.db2.gz	GWUHSFFICPNMNS-UHFFFAOYSA-N	1	1	301.354	0.703	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1C[C@@H](C)[N@H+](CC)C[C@H]1C	ZINC000425908064	416736454	/nfs/dbraw/zinc/73/64/54/416736454.db2.gz	FOFSRABIMNULMA-KBXIAJHMSA-N	1	1	323.437	0.635	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1C[C@@H](C)[N@@H+](CC)C[C@H]1C	ZINC000425908064	416736459	/nfs/dbraw/zinc/73/64/59/416736459.db2.gz	FOFSRABIMNULMA-KBXIAJHMSA-N	1	1	323.437	0.635	10	30		DCEEMO
C=CCOc1ccc(C[NH2+]C[C@@H](O)CN2CCN(C)CC2)cc1	ZINC000565417320	416978068	/nfs/dbraw/zinc/97/80/68/416978068.db2.gz	VVJCVBOPMDHVKS-QGZVFWFLSA-N	1	1	319.449	0.949	10	30		DCEEMO
C=C[C@@H](O)C(=O)NC[C@@H]1C[N@H+](C)CCN1Cc1ccccc1	ZINC000620727192	417272124	/nfs/dbraw/zinc/27/21/24/417272124.db2.gz	RKFXQFJBACNOAK-HZPDHXFCSA-N	1	1	303.406	0.466	10	30		DCEEMO
C=C[C@@H](O)C(=O)NC[C@@H]1C[N@@H+](C)CCN1Cc1ccccc1	ZINC000620727192	417272132	/nfs/dbraw/zinc/27/21/32/417272132.db2.gz	RKFXQFJBACNOAK-HZPDHXFCSA-N	1	1	303.406	0.466	10	30		DCEEMO
CCOC(=O)[C@@H]1C[N@H+]([C@H](C)C(=O)N(C)CCC#N)CC12COC2	ZINC000451137839	417305478	/nfs/dbraw/zinc/30/54/78/417305478.db2.gz	PQKYKPQSMOVECG-OLZOCXBDSA-N	1	1	323.393	0.258	10	30		DCEEMO
C=CCN1CC[C@H]([N@H+]2C[C@@H](C(=O)OCC)C3(COC3)C2)C1=O	ZINC000451141284	417306393	/nfs/dbraw/zinc/30/63/93/417306393.db2.gz	VDDZUELOJYZFGG-STQMWFEESA-N	1	1	308.378	0.285	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[C@H]([N@H+]2CC[C@H](O)C2)C1	ZINC000627270631	417320804	/nfs/dbraw/zinc/32/08/04/417320804.db2.gz	KIBPNCFZZZFXBZ-KKUMJFAQSA-N	1	1	309.410	0.125	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)NC1CC([NH+]2CCOCC2)C1	ZINC000627942642	417539263	/nfs/dbraw/zinc/53/92/63/417539263.db2.gz	CKLMJALVWVCIIP-YMAMQOFZSA-N	1	1	309.410	0.437	10	30		DCEEMO
COC(=O)C[C@@H](C)[NH+]1CCN(C(=O)c2ccc(C#N)n2C)CC1	ZINC000450015675	267367586	/nfs/dbraw/zinc/36/75/86/267367586.db2.gz	GFTVOATXBWNADD-GFCCVEGCSA-N	1	1	318.377	0.606	10	30		DCEEMO
CC[N@H+]1C[C@H](C)N(C(=O)N[C@H]2COC[C@H]2n2ccnn2)C[C@H]1C	ZINC000329241353	276244364	/nfs/dbraw/zinc/24/43/64/276244364.db2.gz	RPJIVHQFLGGFEX-ZOBORPQBSA-N	1	1	322.413	0.547	10	30		DCEEMO
CO[C@@H]1C[C@@H](c2nc[nH]n2)N(C(=O)NC[C@@H]2CCC[N@H+]2C)C1	ZINC000329116056	277307067	/nfs/dbraw/zinc/30/70/67/277307067.db2.gz	IKFWLHFDFJQZFJ-TUAOUCFPSA-N	1	1	308.386	0.575	10	30		DCEEMO
CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)NC[C@@H]2CCC[N@@H+]2C)C1	ZINC000329116056	277307069	/nfs/dbraw/zinc/30/70/69/277307069.db2.gz	IKFWLHFDFJQZFJ-TUAOUCFPSA-N	1	1	308.386	0.575	10	30		DCEEMO
CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)NC[C@@H]2CCC[N@H+]2C)C1	ZINC000329116056	277307070	/nfs/dbraw/zinc/30/70/70/277307070.db2.gz	IKFWLHFDFJQZFJ-TUAOUCFPSA-N	1	1	308.386	0.575	10	30		DCEEMO
C[C@H](C(=O)N1CCC[C@H]2C[N@@H+](C)CC[C@H]21)n1cnc(C#N)n1	ZINC000546255955	288017631	/nfs/dbraw/zinc/01/76/31/288017631.db2.gz	XTFOSMAEBXDTIS-FRRDWIJNSA-N	1	1	302.382	0.653	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@H]2CCCC[N@H+]2C[C@@H]1C	ZINC000372589398	289238623	/nfs/dbraw/zinc/23/86/23/289238623.db2.gz	UANACQUFQLBPSA-HZSPNIEDSA-N	1	1	314.455	0.881	10	30		DCEEMO
CCN(CCC#N)C(=O)C[N@@H+]1CCCN(c2cccnn2)CC1	ZINC000105800087	332254569	/nfs/dbraw/zinc/25/45/69/332254569.db2.gz	AMAGVOCKZQZERS-UHFFFAOYSA-N	1	1	316.409	0.751	10	30		DCEEMO
CCN(CCC#N)C(=O)C[N@H+]1CCCN(c2cccnn2)CC1	ZINC000105800087	332254570	/nfs/dbraw/zinc/25/45/70/332254570.db2.gz	AMAGVOCKZQZERS-UHFFFAOYSA-N	1	1	316.409	0.751	10	30		DCEEMO
CC[N@H+]1CCC[C@@H](NC(=O)c2cn(Cc3noc(C)n3)nn2)C1	ZINC000329873225	336091189	/nfs/dbraw/zinc/09/11/89/336091189.db2.gz	DRJJAUKPGTWZHG-LLVKDONJSA-N	1	1	319.369	0.807	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1C[C@H](C)[N@H+](C2CC2)C1	ZINC000425881784	338018190	/nfs/dbraw/zinc/01/81/90/338018190.db2.gz	CZKTXBZYQSPHGA-ABHRYQDASA-N	1	1	321.421	0.435	10	30		DCEEMO
C=CCn1c([C@@H]2CCOC2)nnc1N1CC[N@@H+]2CCOC[C@H]2C1	ZINC000548848352	341277804	/nfs/dbraw/zinc/27/78/04/341277804.db2.gz	KUEZPVFFZUCJCU-ZIAGYGMSSA-N	1	1	319.409	0.489	10	30		DCEEMO
C=CCn1c([C@@H]2CCOC2)nnc1N1CC[N@H+]2CCOC[C@H]2C1	ZINC000548848352	341277805	/nfs/dbraw/zinc/27/78/05/341277805.db2.gz	KUEZPVFFZUCJCU-ZIAGYGMSSA-N	1	1	319.409	0.489	10	30		DCEEMO
C[C@H]1CN(CCC(=O)Nc2cccc(C#N)c2)CC[N@H+]1CCO	ZINC000187691589	533923484	/nfs/dbraw/zinc/92/34/84/533923484.db2.gz	AWUQXAFSSJIVHN-AWEZNQCLSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@H]1C[N@H+](CCC(=O)Nc2cccc(C#N)c2)CCN1CCO	ZINC000187691589	533923491	/nfs/dbraw/zinc/92/34/91/533923491.db2.gz	AWUQXAFSSJIVHN-AWEZNQCLSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@H]1C[N@@H+](CCC(=O)Nc2cccc(C#N)c2)CCN1CCO	ZINC000187691589	533923501	/nfs/dbraw/zinc/92/35/01/533923501.db2.gz	AWUQXAFSSJIVHN-AWEZNQCLSA-N	1	1	316.405	0.885	10	30		DCEEMO
C=CCn1cc(CNC(=O)NC[C@@H]2CCCC[N@@H+]2CCO)nn1	ZINC000425875027	534459285	/nfs/dbraw/zinc/45/92/85/534459285.db2.gz	LZPJTBQVJBPWDH-AWEZNQCLSA-N	1	1	322.413	0.110	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[NH2+][C@@H](CO)c1ccc(Cl)cc1	ZINC000359539359	526597780	/nfs/dbraw/zinc/59/77/80/526597780.db2.gz	OTKMEVRSHRXRGC-LBPRGKRZSA-N	1	1	311.769	0.975	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)N[C@H]1CC[N@H+](C2CCN(C)CC2)C1	ZINC000364945226	527201461	/nfs/dbraw/zinc/20/14/61/527201461.db2.gz	PVYCGXBXIOWETM-UONOGXRCSA-N	1	1	310.442	0.391	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)N[C@H]1CCN(C2CC[NH+](C)CC2)C1	ZINC000364945226	527201468	/nfs/dbraw/zinc/20/14/68/527201468.db2.gz	PVYCGXBXIOWETM-UONOGXRCSA-N	1	1	310.442	0.391	10	30		DCEEMO
CC[NH+]=C(NC[C@H](O)C(F)(F)F)N1CC[C@H](N2CC=CC2)C1	ZINC000262820170	528814715	/nfs/dbraw/zinc/81/47/15/528814715.db2.gz	XYNHPBYVBHYMMM-RYUDHWBXSA-N	1	1	320.359	0.821	10	30		DCEEMO
C[N@H+]1CCC[C@H](CNC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)C1	ZINC000732703928	664954105	/nfs/dbraw/zinc/95/41/05/664954105.db2.gz	NWAILFRWZMOYEP-HIFRSBDPSA-N	1	1	305.426	0.710	10	30		DCEEMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)Nc2ccc(C#N)cn2)C[C@@H]1C	ZINC000889227178	667294905	/nfs/dbraw/zinc/29/49/05/667294905.db2.gz	ZPUWHIGQAJUWJG-NWDGAFQWSA-N	1	1	303.366	0.872	10	30		DCEEMO
C[C@@H](O)C[N@H+]1CCN(C(=O)Nc2ccc(C#N)cn2)C[C@@H]1C	ZINC000889227178	667294906	/nfs/dbraw/zinc/29/49/06/667294906.db2.gz	ZPUWHIGQAJUWJG-NWDGAFQWSA-N	1	1	303.366	0.872	10	30		DCEEMO
CC[NH+]1CCN(C[C@H](C)CNC(=O)c2cc(C#N)cn2C)CC1	ZINC000081758505	192319880	/nfs/dbraw/zinc/31/98/80/192319880.db2.gz	ZCYDJDYIZSEPTK-CQSZACIVSA-N	1	1	317.437	0.900	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)N[C@@H]2CCC[C@@H]3OCC[C@@H]32)CC1	ZINC000329308757	296182278	/nfs/dbraw/zinc/18/22/78/296182278.db2.gz	ZZYUUCPYUFKZIC-TUVASFSCSA-N	1	1	311.426	0.856	10	30		DCEEMO
CC[C@@H]1CN([C@@H](C)C(=O)N(C)CCC#N)CC[N@H+]1C[C@@H](C)O	ZINC000105826459	395780952	/nfs/dbraw/zinc/78/09/52/395780952.db2.gz	TUNQHENOMZXICW-QLFBSQMISA-N	1	1	310.442	0.524	10	30		DCEEMO
Cn1cc(C[NH2+]CCS(=O)(=O)c2cccc(C#N)c2)cn1	ZINC000158826680	396065795	/nfs/dbraw/zinc/06/57/95/396065795.db2.gz	PAYQQARENZFEIO-UHFFFAOYSA-N	1	1	304.375	0.855	10	30		DCEEMO
N#Cc1ccccc1OCC[N@@H+]1CC[C@@](O)(Cn2ccnn2)C1	ZINC000585803720	396659450	/nfs/dbraw/zinc/65/94/50/396659450.db2.gz	XKFXIVMASRVQNH-INIZCTEOSA-N	1	1	313.361	0.666	10	30		DCEEMO
C=CCn1cc(CNC(=O)N(C)[C@@H]2CC[N@H+](C3CC3)C2)nn1	ZINC000566146143	396917179	/nfs/dbraw/zinc/91/71/79/396917179.db2.gz	XGNNHUZPJDLTTJ-CQSZACIVSA-N	1	1	304.398	0.842	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(CC)[C@@H]1CC[N@@H+](CC)C1	ZINC000612004105	396979245	/nfs/dbraw/zinc/97/92/45/396979245.db2.gz	SFCINDGHROXTAV-ZNMIVQPWSA-N	1	1	323.437	0.636	10	30		DCEEMO
C[C@H](C(=O)N1CC[C@@H](C[N@@H+](C)CC2CC2)C1)n1cnc(C#N)n1	ZINC000619613868	397159563	/nfs/dbraw/zinc/15/95/63/397159563.db2.gz	KWLDNLFOCPHXGR-OCCSQVGLSA-N	1	1	316.409	0.901	10	30		DCEEMO
C=C[C@@H](C(=O)OC)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1	ZINC000619719879	397183834	/nfs/dbraw/zinc/18/38/34/397183834.db2.gz	JWLAGKGLQVLSAA-QXULXFAOSA-N	1	1	307.438	0.957	10	30		DCEEMO
C=CCNC(=O)NC(=O)CN1CCCC[C@@H]1[C@H]1C[C@@H]([NH3+])CCO1	ZINC000593729500	397433723	/nfs/dbraw/zinc/43/37/23/397433723.db2.gz	GJLCKLHNMPKROE-BFHYXJOUSA-N	1	1	324.425	0.359	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@@H](C)CN1CC[NH+](C)CC1	ZINC000425474433	397405937	/nfs/dbraw/zinc/40/59/37/397405937.db2.gz	KXVBQKFNGHELFH-PMPSAXMXSA-N	1	1	324.469	0.760	10	30		DCEEMO
C=CCC1(C(=O)NC[C@H]2C[N@H+]3CCN2CCC3)CCOCC1	ZINC000614512774	397457495	/nfs/dbraw/zinc/45/74/95/397457495.db2.gz	CGIUGPCLNKPPQT-HNNXBMFYSA-N	1	1	307.438	0.865	10	30		DCEEMO
N#Cc1ccc(N2CC[C@@H]([N@H+]3CC[C@]4(CNC(=O)C4)C3)C2=O)cc1	ZINC000278980222	415512900	/nfs/dbraw/zinc/51/29/00/415512900.db2.gz	YYKVLJIYTMBPLY-QAPCUYQASA-N	1	1	324.384	0.876	10	30		DCEEMO
C=CCNC(=O)[C@@H](C)N1CCCN(Cc2cnn(C)c2)CC1	ZINC000105869515	415636416	/nfs/dbraw/zinc/63/64/16/415636416.db2.gz	YLVAQAUZAFQQNZ-CQSZACIVSA-N	1	1	305.426	0.619	10	30		DCEEMO
C=CCNC(=O)[C@H](C)N1CCN(C[C@@H]2CCCC[N@H+]2C)CC1	ZINC000109755844	415681953	/nfs/dbraw/zinc/68/19/53/415681953.db2.gz	NAKDMQPABVFHOQ-HOTGVXAUSA-N	1	1	308.470	0.779	10	30		DCEEMO
C=CCCOCCNC(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1	ZINC000122430407	415833724	/nfs/dbraw/zinc/83/37/24/415833724.db2.gz	NQFSRDZRVYDDOX-HUUCEWRRSA-N	1	1	311.426	0.941	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCO[C@H]2CCCCO2)CC1	ZINC000355445883	415861902	/nfs/dbraw/zinc/86/19/02/415861902.db2.gz	JLHBJJQRTIFCBB-INIZCTEOSA-N	1	1	311.426	0.449	10	30		DCEEMO
N#Cc1cccc(N2CC[NH+](CCN3C(=O)CCC3=O)CC2)n1	ZINC000301827534	416093539	/nfs/dbraw/zinc/09/35/39/416093539.db2.gz	JRHIMSJGTQHAAR-UHFFFAOYSA-N	1	1	313.361	0.224	10	30		DCEEMO
CN(C)c1ncc(CN(C)C(=O)NC[C@@H]2CCC[N@H+]2C)cn1	ZINC000329401691	416168574	/nfs/dbraw/zinc/16/85/74/416168574.db2.gz	YFMHZVVJIRYVFG-ZDUSSCGKSA-N	1	1	306.414	0.983	10	30		DCEEMO
C[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)NCCN1CCNC(=O)C1	ZINC000329715779	416187901	/nfs/dbraw/zinc/18/79/01/416187901.db2.gz	VNASGYBCWXTBFC-OLZOCXBDSA-N	1	1	309.414	0.341	10	30		DCEEMO
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2C[N@@H+](CC(=O)NCC#N)C[C@H]12	ZINC000186008293	416254901	/nfs/dbraw/zinc/25/49/01/416254901.db2.gz	SGRIUNRUIWKPLH-FRRDWIJNSA-N	1	1	322.409	0.861	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@@H](Cc2noc(C)n2)C1	ZINC000195517643	416326606	/nfs/dbraw/zinc/32/66/06/416326606.db2.gz	HUYHLIFZEMBTTA-LBPRGKRZSA-N	1	1	321.381	0.644	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H](Cc2noc(C)n2)C1	ZINC000195517643	416326607	/nfs/dbraw/zinc/32/66/07/416326607.db2.gz	HUYHLIFZEMBTTA-LBPRGKRZSA-N	1	1	321.381	0.644	10	30		DCEEMO
C[N@@H+]1CCN(Cc2ccccc2)[C@@H](CNc2cc(C#N)ncn2)C1	ZINC000596551651	416584634	/nfs/dbraw/zinc/58/46/34/416584634.db2.gz	LYXWCYANQISMCU-KRWDZBQOSA-N	1	1	322.416	1.576	10	30		DCEEMO
C[N@H+]1CCN(Cc2ccccc2)[C@@H](CNc2cc(C#N)ncn2)C1	ZINC000596551651	416584640	/nfs/dbraw/zinc/58/46/40/416584640.db2.gz	LYXWCYANQISMCU-KRWDZBQOSA-N	1	1	322.416	1.576	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CC(C[NH+]2CCOCC2)C1	ZINC000615149295	416773935	/nfs/dbraw/zinc/77/39/35/416773935.db2.gz	YQENDGJQIZONNL-OAHLLOKOSA-N	1	1	309.410	0.248	10	30		DCEEMO
C[C@@H](CC#N)N(C)S(=O)(=O)N1CC[N@@H+]2CCCC[C@@H]2C1	ZINC000377824336	417067643	/nfs/dbraw/zinc/06/76/43/417067643.db2.gz	RCQXDJRRHYHLBH-QWHCGFSZSA-N	1	1	300.428	0.635	10	30		DCEEMO
C[C@@H](CC#N)N(C)S(=O)(=O)N1CC[N@H+]2CCCC[C@@H]2C1	ZINC000377824336	417067650	/nfs/dbraw/zinc/06/76/50/417067650.db2.gz	RCQXDJRRHYHLBH-QWHCGFSZSA-N	1	1	300.428	0.635	10	30		DCEEMO
C=CCCCNC(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1	ZINC000448388952	417074556	/nfs/dbraw/zinc/07/45/56/417074556.db2.gz	QMQMSEQSTARGRT-CQSZACIVSA-N	1	1	308.426	0.901	10	30		DCEEMO
C[C@@H]1CC[C@H](C(N)=O)C[N@H+]1CC(=O)NC1(C#N)CCCCC1	ZINC000408060910	417138650	/nfs/dbraw/zinc/13/86/50/417138650.db2.gz	KEYRRTWWERBHQV-OLZOCXBDSA-N	1	1	306.410	0.915	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC1CC[NH+](CC(=O)NC)CC1	ZINC000572395966	417457647	/nfs/dbraw/zinc/45/76/47/417457647.db2.gz	SCFQFELDAUGGKE-JSGCOSHPSA-N	1	1	324.425	0.087	10	30		DCEEMO
CC[C@@H](CO)[NH+]1CCN(C(=O)Nc2ccn(CCC#N)n2)CC1	ZINC000085600957	332013528	/nfs/dbraw/zinc/01/35/28/332013528.db2.gz	VEAIXNYVFHGKNH-ZDUSSCGKSA-N	1	1	320.397	0.717	10	30		DCEEMO
C[NH+]=C(NCCN1CCCC1)N1CC(=O)N(C(C)C)C(C)(C)C1	ZINC000261813417	526357120	/nfs/dbraw/zinc/35/71/20/526357120.db2.gz	HWDWJQDBCVIATA-UHFFFAOYSA-N	1	1	323.485	0.989	10	30		DCEEMO
C=CCNC(=O)CN1CCC[C@H]([N@@H+](C)CC(=O)NCC=C)CC1	ZINC000156971165	526526293	/nfs/dbraw/zinc/52/62/93/526526293.db2.gz	SJUYYXLLAFVOOB-HNNXBMFYSA-N	1	1	322.453	0.377	10	30		DCEEMO
C=CCNC(=O)CN(C)[C@H]1CCC[N@H+](CC(=O)NCC=C)CC1	ZINC000156971165	526526301	/nfs/dbraw/zinc/52/63/01/526526301.db2.gz	SJUYYXLLAFVOOB-HNNXBMFYSA-N	1	1	322.453	0.377	10	30		DCEEMO
C=CCNC(=O)CN(C)[C@H]1CCC[N@@H+](CC(=O)NCC=C)CC1	ZINC000156971165	526526307	/nfs/dbraw/zinc/52/63/07/526526307.db2.gz	SJUYYXLLAFVOOB-HNNXBMFYSA-N	1	1	322.453	0.377	10	30		DCEEMO
C=CCNC(=O)[C@@H](C)[NH+]1CCC(COC)(C(=O)OCC)CC1	ZINC000373725451	526621992	/nfs/dbraw/zinc/62/19/92/526621992.db2.gz	DRPJGBLQGVXLNT-CYBMUJFWSA-N	1	1	312.410	0.969	10	30		DCEEMO
C=CCOCCNC(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1	ZINC000364745336	526776109	/nfs/dbraw/zinc/77/61/09/526776109.db2.gz	DIIWHZHTYWLMOJ-CQSZACIVSA-N	1	1	324.425	0.137	10	30		DCEEMO
C=CCS(=O)(=O)CCNC(=O)[C@]1(F)CC[N@@H+](C(C)(C)C)C1	ZINC000365641202	526977307	/nfs/dbraw/zinc/97/73/07/526977307.db2.gz	FMJGFEJJPZRWJO-AWEZNQCLSA-N	1	1	320.430	0.916	10	30		DCEEMO
C=CCS(=O)(=O)CCNC(=O)[C@]1(F)CC[N@H+](C(C)(C)C)C1	ZINC000365641202	526977312	/nfs/dbraw/zinc/97/73/12/526977312.db2.gz	FMJGFEJJPZRWJO-AWEZNQCLSA-N	1	1	320.430	0.916	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](Cn2nc(C)nc2C)C1	ZINC000247046032	527017149	/nfs/dbraw/zinc/01/71/49/527017149.db2.gz	FAJJNIOBGYTVRD-IUODEOHRSA-N	1	1	303.410	0.745	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1CC[C@H](N2CCOCC2)C1	ZINC000173991149	528695973	/nfs/dbraw/zinc/69/59/73/528695973.db2.gz	IHLOENOHHVXALT-CABCVRRESA-N	1	1	308.426	0.401	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CC[C@H](N2CCOCC2)C1	ZINC000173991149	528695974	/nfs/dbraw/zinc/69/59/74/528695974.db2.gz	IHLOENOHHVXALT-CABCVRRESA-N	1	1	308.426	0.401	10	30		DCEEMO
C=C(Br)CNC(=O)N1CC[N@H+](C[C@@H](C)O)[C@H](C)C1	ZINC000185672112	666543736	/nfs/dbraw/zinc/54/37/36/666543736.db2.gz	QVEASLCLLPANAD-GHMZBOCLSA-N	1	1	320.231	0.992	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)CC(C)(C)CC#N)[C@@H]2C1	ZINC000408461752	529798800	/nfs/dbraw/zinc/79/88/00/529798800.db2.gz	WMIHFEALKIEDMC-OLZOCXBDSA-N	1	1	315.439	0.661	10	30		DCEEMO
COCC[N@@H+](C)CCCNC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000369221087	239166136	/nfs/dbraw/zinc/16/61/36/239166136.db2.gz	VWCQBVWAGGAKOQ-OAHLLOKOSA-N	1	1	323.441	0.336	10	30		DCEEMO
CCCNC(=O)C[NH+]1CCC(Nc2cnc(C#N)cn2)CC1	ZINC000106464485	194218944	/nfs/dbraw/zinc/21/89/44/194218944.db2.gz	BCMJDSLWGFGMMU-UHFFFAOYSA-N	1	1	302.382	0.751	10	30		DCEEMO
CC[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C(C)C)CC[N@H+]1C[C@@H](C)O	ZINC000105825701	395781042	/nfs/dbraw/zinc/78/10/42/395781042.db2.gz	BQQZBJVBICIIFG-INMHGKMJSA-N	1	1	324.469	0.818	10	30		DCEEMO
COC(=O)[C@@H](NC[C@@H]1C[N@H+](C)CCO1)c1cccc(C#N)c1	ZINC000176788679	396160518	/nfs/dbraw/zinc/16/05/18/396160518.db2.gz	ZVPVDOHYNXIJQH-CABCVRRESA-N	1	1	303.362	0.693	10	30		DCEEMO
COC(=O)[C@@H](NC[C@@H]1C[N@@H+](C)CCO1)c1cccc(C#N)c1	ZINC000176788679	396160520	/nfs/dbraw/zinc/16/05/20/396160520.db2.gz	ZVPVDOHYNXIJQH-CABCVRRESA-N	1	1	303.362	0.693	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@H](Cn2ccnn2)C1	ZINC000595603933	396637441	/nfs/dbraw/zinc/63/74/41/396637441.db2.gz	ACYLZHRXQFDYLJ-NEPJUHHUSA-N	1	1	306.370	0.000	10	30		DCEEMO
C[C@@H](C(=O)N1CC[C@@H](C[N@@H+](C)CC2CC2)C1)n1cnc(C#N)n1	ZINC000619613867	397159749	/nfs/dbraw/zinc/15/97/49/397159749.db2.gz	KWLDNLFOCPHXGR-JSGCOSHPSA-N	1	1	316.409	0.901	10	30		DCEEMO
C=CCOc1cccnc1C(=O)NC[C@H]1C[N@H+]2CCN1CCC2	ZINC000614503911	397453295	/nfs/dbraw/zinc/45/32/95/397453295.db2.gz	SVGNBKLTKPBOMB-AWEZNQCLSA-N	1	1	316.405	0.766	10	30		DCEEMO
CC[C@@H]1CN(CC(=O)N[C@](C)(C#N)C(C)C)CC[N@H+]1C[C@@H](C)O	ZINC000247003129	287188134	/nfs/dbraw/zinc/18/81/34/287188134.db2.gz	BQQZBJVBICIIFG-BFYDXBDKSA-N	1	1	324.469	0.818	10	30		DCEEMO
CC[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)N(C)C[C@H](C)C#N	ZINC000372587711	287230278	/nfs/dbraw/zinc/23/02/78/287230278.db2.gz	RIGNXFNBUFJSSF-MCIONIFRSA-N	1	1	314.455	0.881	10	30		DCEEMO
C=CCSCCNC(=O)C(=O)N(C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1	ZINC000286523786	415630844	/nfs/dbraw/zinc/63/08/44/415630844.db2.gz	PKWKVKYCHJJXAD-QWHCGFSZSA-N	1	1	313.467	0.963	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@@H+]1CCCN(Cc2noc(C)n2)CC1	ZINC000105866884	415634692	/nfs/dbraw/zinc/63/46/92/415634692.db2.gz	NQMXNCGQQVOWGQ-LBPRGKRZSA-N	1	1	305.382	0.024	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@H+]1CCCN(Cc2noc(C)n2)CC1	ZINC000105866884	415634701	/nfs/dbraw/zinc/63/47/01/415634701.db2.gz	NQMXNCGQQVOWGQ-LBPRGKRZSA-N	1	1	305.382	0.024	10	30		DCEEMO
C=CCCOCCNC(=O)N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1	ZINC000122430234	415833965	/nfs/dbraw/zinc/83/39/65/415833965.db2.gz	NQFSRDZRVYDDOX-GJZGRUSLSA-N	1	1	311.426	0.941	10	30		DCEEMO
C=CC[NH+]1CCC(NC(=O)N2CCS(=O)(=O)[C@H](C)C2)CC1	ZINC000127216036	415884940	/nfs/dbraw/zinc/88/49/40/415884940.db2.gz	SOTXDRNYZZXLRQ-GFCCVEGCSA-N	1	1	315.439	0.465	10	30		DCEEMO
C=CCN1CC[C@H](N2CCN(C[C@@H]3CCCC[N@@H+]3C)CC2)C1=O	ZINC000337197432	415926139	/nfs/dbraw/zinc/92/61/39/415926139.db2.gz	XEHKGVUMXQYDBV-IRXDYDNUSA-N	1	1	320.481	0.875	10	30		DCEEMO
CN(CC1CC[NH+](C)CC1)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329229338	416156902	/nfs/dbraw/zinc/15/69/02/416156902.db2.gz	JGSXIKAMHGSZGO-UONOGXRCSA-N	1	1	322.413	0.406	10	30		DCEEMO
CO[C@@H]1C[C@@H](CO)N(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)C1	ZINC000329091991	416149628	/nfs/dbraw/zinc/14/96/28/416149628.db2.gz	WZSKDVYAQGNTLY-OLMTUDMXSA-N	1	1	311.426	0.997	10	30		DCEEMO
CNC(=O)[C@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cc1)C(C)C	ZINC000183643097	416248718	/nfs/dbraw/zinc/24/87/18/416248718.db2.gz	VEVLPANZTXDNLU-CQSZACIVSA-N	1	1	323.418	0.692	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@H]1CC(=O)NCC	ZINC000342032007	416270987	/nfs/dbraw/zinc/27/09/87/416270987.db2.gz	MFSGVQNXWLHNNN-LBPRGKRZSA-N	1	1	310.398	0.379	10	30		DCEEMO
C=CC[NH+]1CCC(NC(=O)N2C[C@H](C)N(CCO)C[C@H]2C)CC1	ZINC000419458435	416402173	/nfs/dbraw/zinc/40/21/73/416402173.db2.gz	ZUQITWFNAVBJTP-LSDHHAIUSA-N	1	1	324.469	0.733	10	30		DCEEMO
C=CCn1cc(CNC(=O)N2C[C@H](C)[N@H+](CCO)C[C@@H]2C)nn1	ZINC000516647132	416731437	/nfs/dbraw/zinc/73/14/37/416731437.db2.gz	JNKZPLQDIQHMAW-STQMWFEESA-N	1	1	322.413	0.061	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N[C@@H](C)C[NH+]1CCN(C)CC1	ZINC000567728671	417066750	/nfs/dbraw/zinc/06/67/50/417066750.db2.gz	RXNVRBSLPARDCR-KKUMJFAQSA-N	1	1	310.442	0.513	10	30		DCEEMO
C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)Cc1cccc(C#N)c1	ZINC000530680360	417588584	/nfs/dbraw/zinc/58/85/84/417588584.db2.gz	STFKGGYJYZSDKD-AWEZNQCLSA-N	1	1	300.406	0.853	10	30		DCEEMO
C[C@H](CC#N)N(C)S(=O)(=O)N1C[C@H]2CCC[N@H+]2C[C@@H]1C	ZINC000363470691	298277598	/nfs/dbraw/zinc/27/75/98/298277598.db2.gz	KFOYGQHNDNVRLU-FRRDWIJNSA-N	1	1	300.428	0.634	10	30		DCEEMO
C=C(C)C[NH+]1CCC(NC(=O)CN2CCN(CC)CC2)CC1	ZINC000345315115	335316430	/nfs/dbraw/zinc/31/64/30/335316430.db2.gz	JMBIAPPOYXABSS-UHFFFAOYSA-N	1	1	308.470	0.781	10	30		DCEEMO
Cn1cc[nH+]c1CC1CCN(C(=O)NCc2nnn(C)n2)CC1	ZINC000330210771	336124776	/nfs/dbraw/zinc/12/47/76/336124776.db2.gz	CMPCPELDFKKFJU-UHFFFAOYSA-N	1	1	318.385	0.312	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[NH+]1CCC(c2nnc3n2CCC3)CC1	ZINC000363025784	336817783	/nfs/dbraw/zinc/81/77/83/336817783.db2.gz	QZTIIQDIRNDTEY-GFCCVEGCSA-N	1	1	301.394	0.542	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1C(=O)N1CC[NH+](CCC(=O)N(C)C)CC1	ZINC000567336740	337555710	/nfs/dbraw/zinc/55/57/10/337555710.db2.gz	ALPKUFFJCKANJJ-KGLIPLIRSA-N	1	1	309.410	0.200	10	30		DCEEMO
CC[C@@H]1C[N@@H+](CCC(=O)N(C)CCC#N)CCN1CCOC	ZINC000131509433	341092898	/nfs/dbraw/zinc/09/28/98/341092898.db2.gz	KZSUXXIFUSLMAG-OAHLLOKOSA-N	1	1	310.442	0.791	10	30		DCEEMO
CC[C@@H]1CN(CCC(=O)N(C)CCC#N)CC[N@@H+]1CCOC	ZINC000131509433	341092899	/nfs/dbraw/zinc/09/28/99/341092899.db2.gz	KZSUXXIFUSLMAG-OAHLLOKOSA-N	1	1	310.442	0.791	10	30		DCEEMO
CC[C@@H]1CN(CCC(=O)N(C)CCC#N)CC[N@H+]1CCOC	ZINC000131509433	341092900	/nfs/dbraw/zinc/09/29/00/341092900.db2.gz	KZSUXXIFUSLMAG-OAHLLOKOSA-N	1	1	310.442	0.791	10	30		DCEEMO
C[NH+]=C(NC[C@H]1CCCN1C)N1CC(=O)N(C(C)C)C(C)(C)C1	ZINC000261933391	526377267	/nfs/dbraw/zinc/37/72/67/526377267.db2.gz	LUVBNWAYLDYAFZ-CQSZACIVSA-N	1	1	323.485	0.987	10	30		DCEEMO
C=CCN(C(=O)[C@H]1CC[N@@H+](C)[C@@H](C)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000408221349	527547203	/nfs/dbraw/zinc/54/72/03/527547203.db2.gz	GOCDIOMQRKCLNB-MELADBBJSA-N	1	1	314.451	0.918	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1CCC[C@@H](n2cncn2)C1	ZINC000247065907	528620860	/nfs/dbraw/zinc/62/08/60/528620860.db2.gz	GFQVQMCFUUOLOK-UONOGXRCSA-N	1	1	304.398	0.923	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCC[C@@H](n2cncn2)C1	ZINC000247065907	528620866	/nfs/dbraw/zinc/62/08/66/528620866.db2.gz	GFQVQMCFUUOLOK-UONOGXRCSA-N	1	1	304.398	0.923	10	30		DCEEMO
CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@@H](N2CCOCC2)C1	ZINC000247205188	528851717	/nfs/dbraw/zinc/85/17/17/528851717.db2.gz	USTUETMWGDNJSE-GDBMZVCRSA-N	1	1	308.426	0.447	10	30		DCEEMO
CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@@H](N2CCOCC2)C1	ZINC000247205188	528851725	/nfs/dbraw/zinc/85/17/25/528851725.db2.gz	USTUETMWGDNJSE-GDBMZVCRSA-N	1	1	308.426	0.447	10	30		DCEEMO
CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)N[C@H](C#N)C2CC2)CC1=O	ZINC000246316268	529077382	/nfs/dbraw/zinc/07/73/82/529077382.db2.gz	ZDECWTIKBLGARB-RBSFLKMASA-N	1	1	318.421	0.738	10	30		DCEEMO
C=CCCn1cc(C(=O)N2CCOC[C@H]2[C@H]2CCC[N@@H+]2C)nn1	ZINC000615275073	546316727	/nfs/dbraw/zinc/31/67/27/546316727.db2.gz	LEHWUJWLVBEOJT-CABCVRRESA-N	1	1	319.409	0.789	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(C(=O)c3cccc(C#CCO)c3)[C@H]2C1	ZINC000908097175	663733128	/nfs/dbraw/zinc/73/31/28/663733128.db2.gz	OVWUEVDTRNRZBU-IRXDYDNUSA-N	1	1	314.385	0.576	10	30		DCEEMO
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COCc1ccccc1NC(=[NH2+])NC[C@H]1CN2CCN1CC2	ZINC000178990889	237245250	/nfs/dbraw/zinc/24/52/50/237245250.db2.gz	RQGHMLYZEFSZOC-AWEZNQCLSA-N	1	1	303.410	0.559	10	30		DCEEMO
C[C@H]1CN(CC(=O)Nc2ccc(C#N)cc2)CC[N@@H+]1CCO	ZINC000187689801	237357037	/nfs/dbraw/zinc/35/70/37/237357037.db2.gz	VTBGROKMMXHBIE-ZDUSSCGKSA-N	1	1	302.378	0.495	10	30		DCEEMO
C[C@H]1CN(CC(=O)Nc2ccc(C#N)cc2)CC[N@H+]1CCO	ZINC000187689801	237357043	/nfs/dbraw/zinc/35/70/43/237357043.db2.gz	VTBGROKMMXHBIE-ZDUSSCGKSA-N	1	1	302.378	0.495	10	30		DCEEMO
C[N@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(F)c(C#N)c1	ZINC000118106546	395859140	/nfs/dbraw/zinc/85/91/40/395859140.db2.gz	NJBBXPNAZRKUQR-LBPRGKRZSA-N	1	1	304.325	0.846	10	30		DCEEMO
CC[C@H]1CN(S(=O)(=O)CCCCC#N)CC[N@@H+]1C[C@@H](C)O	ZINC000122717381	395888844	/nfs/dbraw/zinc/88/88/44/395888844.db2.gz	ZUKLYVGVBVFJBF-KGLIPLIRSA-N	1	1	317.455	0.787	10	30		DCEEMO
CC[C@H]1CN(S(=O)(=O)CCCCC#N)CC[N@H+]1C[C@@H](C)O	ZINC000122717381	395888847	/nfs/dbraw/zinc/88/88/47/395888847.db2.gz	ZUKLYVGVBVFJBF-KGLIPLIRSA-N	1	1	317.455	0.787	10	30		DCEEMO
C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](C(=O)N2CCOCC2)C1	ZINC000054887253	395907711	/nfs/dbraw/zinc/90/77/11/395907711.db2.gz	MUAFPQIWWWIVRK-KBPBESRZSA-N	1	1	309.410	0.248	10	30		DCEEMO
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C=C[C@](C)(O)C(=O)NC[C@@H]1C[N@H+](C)CCN1Cc1ccccc1	ZINC000620721412	417267719	/nfs/dbraw/zinc/26/77/19/417267719.db2.gz	DPLWBAFFARFDAN-AEFFLSMTSA-N	1	1	317.433	0.856	10	30		DCEEMO
C=C[C@](C)(O)C(=O)NC[C@@H]1C[N@@H+](C)CCN1Cc1ccccc1	ZINC000620721412	417267723	/nfs/dbraw/zinc/26/77/23/417267723.db2.gz	DPLWBAFFARFDAN-AEFFLSMTSA-N	1	1	317.433	0.856	10	30		DCEEMO
C=CCNc1ncc(C(=O)NC[C@H]2CCCC[N@@H+]2CCO)s1	ZINC000452388700	417479471	/nfs/dbraw/zinc/47/94/71/417479471.db2.gz	KDUKZWGZOKCUJE-GFCCVEGCSA-N	1	1	324.450	1.318	10	30		DCEEMO
C[NH+]1CCN(C(=O)C2CCN(c3ccncc3C#N)CC2)CC1	ZINC000545947910	288007690	/nfs/dbraw/zinc/00/76/90/288007690.db2.gz	VPQINOMIOYKRBF-UHFFFAOYSA-N	1	1	313.405	0.944	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N1CC[N@H+](C[C@H](C)O)C[C@H]1C	ZINC000563032768	333093851	/nfs/dbraw/zinc/09/38/51/333093851.db2.gz	YWWWCDIIRNXRHG-QPSCCSFWSA-N	1	1	311.426	0.674	10	30		DCEEMO
C=CCCCCCNC(=O)C(=O)NC[C@@H]1C[N@H+](C)CCN1C	ZINC000582132771	333154192	/nfs/dbraw/zinc/15/41/92/333154192.db2.gz	XTIYSHKMLGLHAC-CQSZACIVSA-N	1	1	310.442	0.211	10	30		DCEEMO
C[C@H](Cn1cncn1)[NH+]=C([O-])NC[C@H]1CCc2[nH+]ccn2C1	ZINC000329964305	336100578	/nfs/dbraw/zinc/10/05/78/336100578.db2.gz	SZTBVGYMDUSIAY-VXGBXAGGSA-N	1	1	303.370	0.629	10	30		DCEEMO
[O-]C(N[C@H]1CCc2ncnn2C1)=[NH+]C[C@@H]1CCc2nccn2C1	ZINC000329972548	336101548	/nfs/dbraw/zinc/10/15/48/336101548.db2.gz	YDVOMMIVJRMXQB-RYUDHWBXSA-N	1	1	315.381	0.556	10	30		DCEEMO
C[C@](O)(CNC(=O)c1csc2cncn21)C[NH+]1CCOCC1	ZINC000330148487	336118292	/nfs/dbraw/zinc/11/82/92/336118292.db2.gz	URHOXCXZGLULTA-AWEZNQCLSA-N	1	1	324.406	0.784	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCC[C@H]1CCC[N@H+](C)C1	ZINC000425908403	338018699	/nfs/dbraw/zinc/01/86/99/338018699.db2.gz	HONOHCICDZZXAQ-ILXRZTDVSA-N	1	1	323.437	0.542	10	30		DCEEMO
C[C@@H]1CN(CC(=O)Nc2cccc(C#N)c2)CC[N@@H+]1CCO	ZINC000187703474	534455610	/nfs/dbraw/zinc/45/56/10/534455610.db2.gz	HHGNCDOWKAKPJZ-CYBMUJFWSA-N	1	1	302.378	0.495	10	30		DCEEMO
C[C@@H]1CN(CC(=O)Nc2cccc(C#N)c2)CC[N@H+]1CCO	ZINC000187703474	534455617	/nfs/dbraw/zinc/45/56/17/534455617.db2.gz	HHGNCDOWKAKPJZ-CYBMUJFWSA-N	1	1	302.378	0.495	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NC[C@@H](C)[N@@H+](C)C1CC1	ZINC000425880996	534587092	/nfs/dbraw/zinc/58/70/92/534587092.db2.gz	KIQXWEBKQNVVPG-DYEKYZERSA-N	1	1	309.410	0.293	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)NCC1(C(=O)N(C)C)CCCC1	ZINC000262341000	526370676	/nfs/dbraw/zinc/37/06/76/526370676.db2.gz	AIPVTKPYCRMMQC-AWEZNQCLSA-N	1	1	323.485	0.894	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N1CCN(Cc2ccon2)CC1	ZINC000261769846	526370639	/nfs/dbraw/zinc/37/06/39/526370639.db2.gz	NWVKHQXJKJNIPG-HNNXBMFYSA-N	1	1	320.441	0.462	10	30		DCEEMO
C[NH+]=C(NC[C@H](C1CC1)N(C)C)N1CC[C@H](N2CCOCC2)C1	ZINC000262427536	526376415	/nfs/dbraw/zinc/37/64/15/526376415.db2.gz	DDTJIDZFQXYDSV-JKSUJKDBSA-N	1	1	323.485	0.309	10	30		DCEEMO
C=CCNC(=O)CN1CCC[C@@H]([N@@H+](C)CC(=O)NCC=C)CC1	ZINC000156971015	526525653	/nfs/dbraw/zinc/52/56/53/526525653.db2.gz	SJUYYXLLAFVOOB-OAHLLOKOSA-N	1	1	322.453	0.377	10	30		DCEEMO
C=CCNC(=O)CN(C)[C@@H]1CCC[N@H+](CC(=O)NCC=C)CC1	ZINC000156971015	526525658	/nfs/dbraw/zinc/52/56/58/526525658.db2.gz	SJUYYXLLAFVOOB-OAHLLOKOSA-N	1	1	322.453	0.377	10	30		DCEEMO
C=CCNC(=O)CN(C)[C@@H]1CCC[N@@H+](CC(=O)NCC=C)CC1	ZINC000156971015	526525661	/nfs/dbraw/zinc/52/56/61/526525661.db2.gz	SJUYYXLLAFVOOB-OAHLLOKOSA-N	1	1	322.453	0.377	10	30		DCEEMO
C=CCNC(=O)[C@@H](C)[N@H+]1CCCC[C@H](N2CCN(C)CC2)C1	ZINC000174876855	526622991	/nfs/dbraw/zinc/62/29/91/526622991.db2.gz	IARADPIFXHUMRB-CVEARBPZSA-N	1	1	308.470	0.779	10	30		DCEEMO
C=C(C)CS(=O)(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1	ZINC000184423008	526676886	/nfs/dbraw/zinc/67/68/86/526676886.db2.gz	BWYZLAOKBBQENN-OAHLLOKOSA-N	1	1	315.483	0.994	10	30		DCEEMO
C=CCOCCNC(=O)N(C)[C@@H]1CC[N@H+](C2CCN(C)CC2)C1	ZINC000364283444	526774468	/nfs/dbraw/zinc/77/44/68/526774468.db2.gz	ZKANLLDFFGUHHC-MRXNPFEDSA-N	1	1	324.469	0.999	10	30		DCEEMO
C=CCOCCNC(=O)N(C)[C@@H]1CCN(C2CC[NH+](C)CC2)C1	ZINC000364283444	526774475	/nfs/dbraw/zinc/77/44/75/526774475.db2.gz	ZKANLLDFFGUHHC-MRXNPFEDSA-N	1	1	324.469	0.999	10	30		DCEEMO
C=CCOCCNC(=O)N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1	ZINC000364745335	526775592	/nfs/dbraw/zinc/77/55/92/526775592.db2.gz	DIIWHZHTYWLMOJ-AWEZNQCLSA-N	1	1	324.425	0.137	10	30		DCEEMO
C#CC[NH+](C)CCCNC(=O)NC1CC([N@@H+](CC)CC(=O)[O-])C1	ZINC000263370930	526812894	/nfs/dbraw/zinc/81/28/94/526812894.db2.gz	MXVDOBKRFJHYOD-UHFFFAOYSA-N	1	1	324.425	0.178	10	30		DCEEMO
C#CC[N@@H+](C)CCCNC(=O)NC1CC([NH+](CC)CC(=O)[O-])C1	ZINC000263370930	526812895	/nfs/dbraw/zinc/81/28/95/526812895.db2.gz	MXVDOBKRFJHYOD-UHFFFAOYSA-N	1	1	324.425	0.178	10	30		DCEEMO
C#CC[N@H+](C)CCCNC(=O)NC1CC([NH+](CC)CC(=O)[O-])C1	ZINC000263370930	526812899	/nfs/dbraw/zinc/81/28/99/526812899.db2.gz	MXVDOBKRFJHYOD-UHFFFAOYSA-N	1	1	324.425	0.178	10	30		DCEEMO
C=CCCO[C@H](C)C(=O)N1CC[NH+](CCC(=O)N(C)C)CC1	ZINC000268529247	527390810	/nfs/dbraw/zinc/39/08/10/527390810.db2.gz	CSBUENKLSDBWHK-CQSZACIVSA-N	1	1	311.426	0.590	10	30		DCEEMO
CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2C[C@@H]3C[C@H]2CS3)CC1	ZINC000408462717	528900946	/nfs/dbraw/zinc/90/09/46/528900946.db2.gz	ALTDIIWWHDLCSA-KKUMJFAQSA-N	1	1	322.478	0.868	10	30		DCEEMO
CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2C[C@@H]3C[C@H]2CS3)CC1	ZINC000408462717	528900949	/nfs/dbraw/zinc/90/09/49/528900949.db2.gz	ALTDIIWWHDLCSA-KKUMJFAQSA-N	1	1	322.478	0.868	10	30		DCEEMO
O=C(N[C@@H]1CC[N@H+]2CCCC[C@H]12)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329041585	546042803	/nfs/dbraw/zinc/04/28/03/546042803.db2.gz	OMNLSZVJDFDSFL-XJFOESAGSA-N	1	1	320.397	0.348	10	30		DCEEMO
[O-]C(N[C@@H]1CC[N@@H+]2CCCC[C@H]12)=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329041585	546042808	/nfs/dbraw/zinc/04/28/08/546042808.db2.gz	OMNLSZVJDFDSFL-XJFOESAGSA-N	1	1	320.397	0.348	10	30		DCEEMO
[O-]C(N[C@@H]1CC[N@H+]2CCCC[C@H]12)=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329041585	546042816	/nfs/dbraw/zinc/04/28/16/546042816.db2.gz	OMNLSZVJDFDSFL-XJFOESAGSA-N	1	1	320.397	0.348	10	30		DCEEMO
CCC[N@H+]1CCC[C@@H]1C(=O)NCCNC(=O)C1N=CC=CC1=O	ZINC000732155014	664906241	/nfs/dbraw/zinc/90/62/41/664906241.db2.gz	XCIFKKYYRIYGOT-GASGDFKYSA-N	1	1	320.393	0.503	10	30		DCEEMO
C#CCOc1ccc(C(=O)N2CC[N@H+](CCO)[C@H](C)C2)cc1	ZINC000188726485	670041916	/nfs/dbraw/zinc/04/19/16/670041916.db2.gz	WTKXHLRWTKFGLW-CQSZACIVSA-N	1	1	302.374	0.837	10	30		DCEEMO
C#CCOc1ccc(C(=O)N2CC[N@@H+](CCO)[C@H](C)C2)cc1	ZINC000188726485	670041919	/nfs/dbraw/zinc/04/19/19/670041919.db2.gz	WTKXHLRWTKFGLW-CQSZACIVSA-N	1	1	302.374	0.837	10	30		DCEEMO
CCN1CCN(CCNC(=[NH2+])NCCc2cccs2)CC1	ZINC000303874136	685207488	/nfs/dbraw/zinc/20/74/88/685207488.db2.gz	CURCVRMOKGUFIQ-UHFFFAOYSA-N	1	1	309.483	0.832	10	30		DCEEMO
C[C@H](O)C[N@H+]1CCN(CC(=O)N(CCC#N)CCC#N)C[C@@H]1C	ZINC000247206376	238161590	/nfs/dbraw/zinc/16/15/90/238161590.db2.gz	PHYWKVBCTRUXPR-GJZGRUSLSA-N	1	1	321.425	0.029	10	30		DCEEMO
CC[N@@H+]1CCO[C@H](CN2CCN(c3cnccc3C#N)CC2)C1	ZINC000371466435	396467473	/nfs/dbraw/zinc/46/74/73/396467473.db2.gz	ORENHLUSANKFIL-INIZCTEOSA-N	1	1	315.421	0.796	10	30		DCEEMO
CC[N@H+]1CCO[C@H](CN2CCN(c3cnccc3C#N)CC2)C1	ZINC000371466435	396467474	/nfs/dbraw/zinc/46/74/74/396467474.db2.gz	ORENHLUSANKFIL-INIZCTEOSA-N	1	1	315.421	0.796	10	30		DCEEMO
CN(C[C@H]1CCC[N@@H+](C)C1)C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329404838	396844515	/nfs/dbraw/zinc/84/45/15/396844515.db2.gz	ZBBRNPXSBCFJPY-MELADBBJSA-N	1	1	322.413	0.406	10	30		DCEEMO
CN(C[C@H]1CCC[N@H+](C)C1)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329404838	396844517	/nfs/dbraw/zinc/84/45/17/396844517.db2.gz	ZBBRNPXSBCFJPY-MELADBBJSA-N	1	1	322.413	0.406	10	30		DCEEMO
CN(C[C@H]1CCC[N@@H+](C)C1)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329404838	396844522	/nfs/dbraw/zinc/84/45/22/396844522.db2.gz	ZBBRNPXSBCFJPY-MELADBBJSA-N	1	1	322.413	0.406	10	30		DCEEMO
C=CCN(CCOC)C(=O)C(=O)NC[C@H]1CC[N@H+]1C1CCCC1	ZINC000625579970	396932785	/nfs/dbraw/zinc/93/27/85/396932785.db2.gz	YIYXVRFVJUDKPV-OAHLLOKOSA-N	1	1	323.437	0.781	10	30		DCEEMO
C=CC[C@H]1CC[N@H+](CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)C1	ZINC000625705128	396982962	/nfs/dbraw/zinc/98/29/62/396982962.db2.gz	SDZHYLKKPCEPCI-JTQLQIEISA-N	1	1	318.377	0.947	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@@H]1CCC[N@H+]2CCCC[C@@H]12	ZINC000612045150	396988613	/nfs/dbraw/zinc/98/86/13/396988613.db2.gz	QKGXWHVXXUYAEU-CABCVRRESA-N	1	1	323.437	0.828	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@H]1CC[N@H+](C(C)(C)C)C1	ZINC000612414331	397048845	/nfs/dbraw/zinc/04/88/45/397048845.db2.gz	MRMNXZUXTVLOFZ-ZDUSSCGKSA-N	1	1	311.426	0.684	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CC[NH+](C(C)(C)CO)CC1	ZINC000613037231	397182824	/nfs/dbraw/zinc/18/28/24/397182824.db2.gz	NOEFYCDNPFHTJD-CQSZACIVSA-N	1	1	311.426	0.372	10	30		DCEEMO
N#Cc1cc(Br)cnc1N1CC[N@H+]2C[C@H](O)C[C@H]2C1	ZINC000405698782	397332093	/nfs/dbraw/zinc/33/20/93/397332093.db2.gz	PSINANXARDQLEZ-NWDGAFQWSA-N	1	1	323.194	0.971	10	30		DCEEMO
C=C[C@@H](O)C(=O)Nc1ncn(Cc2[nH+]cc(C)c(OC)c2C)n1	ZINC000614188935	397395036	/nfs/dbraw/zinc/39/50/36/397395036.db2.gz	MFOWRGMTAIOJDX-GFCCVEGCSA-N	1	1	317.349	0.832	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](C(=O)OC)[C@@H]2CCC[C@H]21	ZINC000599649922	397495942	/nfs/dbraw/zinc/49/59/42/397495942.db2.gz	FPRACQFOBJHXQC-RWMBFGLXSA-N	1	1	323.393	0.662	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](C(=O)OC)[C@@H]2CCC[C@H]21	ZINC000599649922	397495944	/nfs/dbraw/zinc/49/59/44/397495944.db2.gz	FPRACQFOBJHXQC-RWMBFGLXSA-N	1	1	323.393	0.662	10	30		DCEEMO
CN(CC(=O)N1CC[NH+](C)CC1)C(=O)Cc1cccc(C#N)c1	ZINC000610555710	397832106	/nfs/dbraw/zinc/83/21/06/397832106.db2.gz	NCBVWJNYSNFTRP-UHFFFAOYSA-N	1	1	314.389	0.333	10	30		DCEEMO
CC[N@@H+]1CCO[C@@H](CN2CCN(c3cnc(C#N)cn3)CC2)C1	ZINC000368431191	159394451	/nfs/dbraw/zinc/39/44/51/159394451.db2.gz	AHGPXFLMYVPTFJ-OAHLLOKOSA-N	1	1	316.409	0.191	10	30		DCEEMO
CC[N@H+]1CCO[C@@H](CN2CCN(c3cnc(C#N)cn3)CC2)C1	ZINC000368431191	159394452	/nfs/dbraw/zinc/39/44/52/159394452.db2.gz	AHGPXFLMYVPTFJ-OAHLLOKOSA-N	1	1	316.409	0.191	10	30		DCEEMO
N#Cc1ccc(N2CC[C@H]([N@H+]3CC[C@]4(CNC(=O)C4)C3)C2=O)cc1	ZINC000278980223	415514055	/nfs/dbraw/zinc/51/40/55/415514055.db2.gz	YYKVLJIYTMBPLY-YJBOKZPZSA-N	1	1	324.384	0.876	10	30		DCEEMO
N#Cc1ccc(OC2CN(C[C@@H](O)C[NH+]3CCOCC3)C2)cc1	ZINC000158560635	415999047	/nfs/dbraw/zinc/99/90/47/415999047.db2.gz	HTDXYRHQDDPLGA-HNNXBMFYSA-N	1	1	317.389	0.314	10	30		DCEEMO
C[C@H](Cn1cncn1)NC([O-])=[NH+]CC[N@@H+]1CCOC(C)(C)C1	ZINC000328760985	416130519	/nfs/dbraw/zinc/13/05/19/416130519.db2.gz	XYEZCIYLBXDWOP-GFCCVEGCSA-N	1	1	310.402	0.281	10	30		DCEEMO
C[C@H](Cn1cncn1)NC([O-])=[NH+]CC[N@H+]1CCOC(C)(C)C1	ZINC000328760985	416130523	/nfs/dbraw/zinc/13/05/23/416130523.db2.gz	XYEZCIYLBXDWOP-GFCCVEGCSA-N	1	1	310.402	0.281	10	30		DCEEMO
CCc1nc(CNC(=O)NC[C@H]2C[N@@H+](C)CCN2C)cs1	ZINC000329421483	416170340	/nfs/dbraw/zinc/17/03/40/416170340.db2.gz	FKKUAHIXXBMWRN-LBPRGKRZSA-N	1	1	311.455	0.955	10	30		DCEEMO
CC[N@H+]1CCC[C@@H](NC(=O)N2CCc3c(ncn(C)c3=O)C2)C1	ZINC000330109333	416196110	/nfs/dbraw/zinc/19/61/10/416196110.db2.gz	OZLNDIBZYKPFGN-GFCCVEGCSA-N	1	1	319.409	0.537	10	30		DCEEMO
CC(C)[NH2+]C1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1	ZINC000329366056	416164805	/nfs/dbraw/zinc/16/48/05/416164805.db2.gz	GTAXXTCVEOJJSS-UONOGXRCSA-N	1	1	322.413	0.594	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N1C[C@@H](C)[N@H+](CCO)C[C@H]1C	ZINC000564888960	416898194	/nfs/dbraw/zinc/89/81/94/416898194.db2.gz	BRSJWFZULJCHCK-KBXIAJHMSA-N	1	1	311.426	0.674	10	30		DCEEMO
C=CCCCC[NH+]1CCN(S(=O)(=O)N2CCOCC2)CC1	ZINC000569673994	417279492	/nfs/dbraw/zinc/27/94/92/417279492.db2.gz	DWQJLMCJVSJROD-UHFFFAOYSA-N	1	1	317.455	0.537	10	30		DCEEMO
C=C1CC(C)(C(=O)N[C@@H]2CC(=O)N(CC[N@H+](C)CCOC)C2)C1	ZINC000633106666	417365528	/nfs/dbraw/zinc/36/55/28/417365528.db2.gz	OZCSSMWBBUBWOJ-CQSZACIVSA-N	1	1	323.437	0.638	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C	ZINC000372587724	289238383	/nfs/dbraw/zinc/23/83/83/289238383.db2.gz	RJZUMDSNXGXCQC-AGIUHOORSA-N	1	1	300.428	0.491	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[NH+]1CCC([C@@H](C)NC(C)=O)CC1	ZINC000331120379	334837482	/nfs/dbraw/zinc/83/74/82/334837482.db2.gz	MKNFINZUDKMDGS-LLVKDONJSA-N	1	1	310.398	0.439	10	30		DCEEMO
CN(C)C(=O)CC[NH+]1CCN(C(=O)NCC2(C)COC2)CC1	ZINC000329945428	336098193	/nfs/dbraw/zinc/09/81/93/336098193.db2.gz	FWAINERSJLVHNO-UHFFFAOYSA-N	1	1	312.414	0.033	10	30		DCEEMO
C=CCOCCNC(=O)[C@H]1CC(=O)N(C[C@@H]2CCC[N@@H+]2CC)C1	ZINC000376844796	337042620	/nfs/dbraw/zinc/04/26/20/337042620.db2.gz	LRJOLWRQTSQDGN-GJZGRUSLSA-N	1	1	323.437	0.638	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)C[C@H]1CCC[N@@H+](C)C1	ZINC000425909996	338018878	/nfs/dbraw/zinc/01/88/78/338018878.db2.gz	SDTRVMHPPPHOCF-KKUMJFAQSA-N	1	1	323.437	0.494	10	30		DCEEMO
C=CC[C@@H](CO)NC(=O)c1cc2c(nc[nH+]c2N(C)C)n1C	ZINC000546693724	341179227	/nfs/dbraw/zinc/17/92/27/341179227.db2.gz	GFSRKDLPZUNSQT-JTQLQIEISA-N	1	1	303.366	0.701	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)c1cc2c(nc[nH+]c2N(C)C)n1C	ZINC000546693725	341179326	/nfs/dbraw/zinc/17/93/26/341179326.db2.gz	GFSRKDLPZUNSQT-SNVBAGLBSA-N	1	1	303.366	0.701	10	30		DCEEMO
CNC(=O)CC1CCN(C(NC[C@H]2CCCN2C)=[NH+]C)CC1	ZINC000153063564	526377361	/nfs/dbraw/zinc/37/73/61/526377361.db2.gz	LUXCQNLSLDNKDF-CQSZACIVSA-N	1	1	309.458	0.504	10	30		DCEEMO
CCC[N@H+]1CCC[C@H]1C(=O)NCCNC(=O)C1N=CC=CC1=O	ZINC000732155016	664906512	/nfs/dbraw/zinc/90/65/12/664906512.db2.gz	XCIFKKYYRIYGOT-XQTVBXIXSA-N	1	1	320.393	0.503	10	30		DCEEMO
C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1	ZINC000741724357	667775524	/nfs/dbraw/zinc/77/55/24/667775524.db2.gz	VUSGNILNJQDRNA-ZBFHGGJFSA-N	1	1	315.421	0.603	10	30		DCEEMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1	ZINC000741724357	667775525	/nfs/dbraw/zinc/77/55/25/667775525.db2.gz	VUSGNILNJQDRNA-ZBFHGGJFSA-N	1	1	315.421	0.603	10	30		DCEEMO
COc1cc(C#N)ccc1OCC[N@@H+]1CCN2CCOC[C@@H]2C1	ZINC000375233926	396720338	/nfs/dbraw/zinc/72/03/38/396720338.db2.gz	NHBOCMIIIITOAX-HNNXBMFYSA-N	1	1	317.389	0.962	10	30		DCEEMO
COc1cc(C#N)ccc1OCC[N@H+]1CCN2CCOC[C@@H]2C1	ZINC000375233926	396720339	/nfs/dbraw/zinc/72/03/39/396720339.db2.gz	NHBOCMIIIITOAX-HNNXBMFYSA-N	1	1	317.389	0.962	10	30		DCEEMO
C=CC[C@@H]1CC[N@@H+](CC(=O)N2CCN(C(=O)C3CC3)CC2)C1	ZINC000625703633	396982225	/nfs/dbraw/zinc/98/22/25/396982225.db2.gz	NUGYDXHEXUSRTO-CQSZACIVSA-N	1	1	305.422	0.965	10	30		DCEEMO
C=C(C)C[C@@H]1NC(=O)N(CCC[N@H+]2CCC[C@H](C(N)=O)C2)C1=O	ZINC000630972441	397149053	/nfs/dbraw/zinc/14/90/53/397149053.db2.gz	VYOUUKRHEFUBHU-STQMWFEESA-N	1	1	322.409	0.460	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)[C@@H]1CCCCN(C)C1=O	ZINC000601968884	397274864	/nfs/dbraw/zinc/27/48/64/397274864.db2.gz	INPMXRJQEMCTGI-VXGBXAGGSA-N	1	1	310.398	0.329	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)[C@@H]1CCCCN(C)C1=O	ZINC000601968884	397274872	/nfs/dbraw/zinc/27/48/72/397274872.db2.gz	INPMXRJQEMCTGI-VXGBXAGGSA-N	1	1	310.398	0.329	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCN(c2[nH]cc[nH+]2)CC1	ZINC000614026586	397364424	/nfs/dbraw/zinc/36/44/24/397364424.db2.gz	RRZLFWKZDNJMTK-CYBMUJFWSA-N	1	1	305.382	0.529	10	30		DCEEMO
C=C[C@H](O)C(=O)Nc1ncn(Cc2[nH+]cc(C)c(OC)c2C)n1	ZINC000614188938	397395057	/nfs/dbraw/zinc/39/50/57/397395057.db2.gz	MFOWRGMTAIOJDX-LBPRGKRZSA-N	1	1	317.349	0.832	10	30		DCEEMO
Cc1cccc(NC(=O)[C@@H]2CCC[N@H+](CC(=O)NCC#N)C2)n1	ZINC000076669070	415455407	/nfs/dbraw/zinc/45/54/07/415455407.db2.gz	GGQYDJKXEUYPEG-CYBMUJFWSA-N	1	1	315.377	0.680	10	30		DCEEMO
Cc1cccc(NC(=O)[C@@H]2CCC[N@@H+](CC(=O)NCC#N)C2)n1	ZINC000076669070	415455411	/nfs/dbraw/zinc/45/54/11/415455411.db2.gz	GGQYDJKXEUYPEG-CYBMUJFWSA-N	1	1	315.377	0.680	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@@H+]1CCCN(Cc2cnn(C)c2)CC1	ZINC000105869678	415638130	/nfs/dbraw/zinc/63/81/30/415638130.db2.gz	NZFJYKXKRMYJBD-CQSZACIVSA-N	1	1	303.410	0.066	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCCN(Cc2cnn(C)c2)CC1	ZINC000105869678	415638137	/nfs/dbraw/zinc/63/81/37/415638137.db2.gz	NZFJYKXKRMYJBD-CQSZACIVSA-N	1	1	303.410	0.066	10	30		DCEEMO
C=CCNC(=O)[C@H](C)N1CCN(C[C@H]2CCCC[N@H+]2C)CC1	ZINC000109755849	415681979	/nfs/dbraw/zinc/68/19/79/415681979.db2.gz	NAKDMQPABVFHOQ-JKSUJKDBSA-N	1	1	308.470	0.779	10	30		DCEEMO
C[C@@H]1C[C@H](N(C)C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC[N@H+]1C	ZINC000329404033	416168250	/nfs/dbraw/zinc/16/82/50/416168250.db2.gz	YWLRLUKSRIEWFT-YIYPIFLZSA-N	1	1	322.413	0.547	10	30		DCEEMO
C[C@@H]1C[C@H](N(C)C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC[N@@H+]1C	ZINC000329404033	416168255	/nfs/dbraw/zinc/16/82/55/416168255.db2.gz	YWLRLUKSRIEWFT-YIYPIFLZSA-N	1	1	322.413	0.547	10	30		DCEEMO
C[C@@H]1C[C@H](N(C)C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC[N@H+]1C	ZINC000329404033	416168258	/nfs/dbraw/zinc/16/82/58/416168258.db2.gz	YWLRLUKSRIEWFT-YIYPIFLZSA-N	1	1	322.413	0.547	10	30		DCEEMO
C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)NCCN1CCNC(=O)C1	ZINC000329715778	416187872	/nfs/dbraw/zinc/18/78/72/416187872.db2.gz	VNASGYBCWXTBFC-CHWSQXEVSA-N	1	1	309.414	0.341	10	30		DCEEMO
C[C@@H]1C[N@@H+](C)CC[C@@H]1N(C)C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329250505	416157899	/nfs/dbraw/zinc/15/78/99/416157899.db2.gz	BARHWLURQLEFJL-ZOBORPQBSA-N	1	1	322.413	0.404	10	30		DCEEMO
C[C@@H]1C[N@H+](C)CC[C@@H]1N(C)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329250505	416157903	/nfs/dbraw/zinc/15/79/03/416157903.db2.gz	BARHWLURQLEFJL-ZOBORPQBSA-N	1	1	322.413	0.404	10	30		DCEEMO
C[C@@H]1C[N@@H+](C)CC[C@@H]1N(C)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329250505	416157904	/nfs/dbraw/zinc/15/79/04/416157904.db2.gz	BARHWLURQLEFJL-ZOBORPQBSA-N	1	1	322.413	0.404	10	30		DCEEMO
C#CCNC(=O)C1CCN(C(=O)NC[C@@H]2CCC[N@@H+]2C)CC1	ZINC000491526190	416603476	/nfs/dbraw/zinc/60/34/76/416603476.db2.gz	XXEMEVLJMBSKMW-AWEZNQCLSA-N	1	1	306.410	0.252	10	30		DCEEMO
C[C@@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000365945416	416611841	/nfs/dbraw/zinc/61/18/41/416611841.db2.gz	HWGQQKIBIQOVGQ-WQVCFCJDSA-N	1	1	317.437	0.851	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)[C@H]2CC(=O)N(CC)C2)CC1	ZINC000631909182	416791678	/nfs/dbraw/zinc/79/16/78/416791678.db2.gz	VVGNGSVAZCHEDM-ZDUSSCGKSA-N	1	1	315.439	0.177	10	30		DCEEMO
C[C@@H]1C[C@H](NC(=O)N2CCN(C3CC3)[C@H](C#N)C2)C[N@H+]1C1CC1	ZINC000371886309	416925058	/nfs/dbraw/zinc/92/50/58/416925058.db2.gz	RUYJXPGWYVANSU-DVOMOZLQSA-N	1	1	317.437	0.993	10	30		DCEEMO
CC(C)C[N@H+]1CCO[C@H](CNC(=O)c2ccc(C#N)n2C)C1	ZINC000448606798	417088312	/nfs/dbraw/zinc/08/83/12/417088312.db2.gz	VWZRUORCPRBJNB-CQSZACIVSA-N	1	1	304.394	0.983	10	30		DCEEMO
CC(C)[C@](C)(C#N)NC(=O)CN1CCO[C@@H]2CC[N@@H+](C)C[C@@H]21	ZINC000408038457	417132650	/nfs/dbraw/zinc/13/26/50/417132650.db2.gz	NENCRILGYZUFEP-LZWOXQAQSA-N	1	1	308.426	0.446	10	30		DCEEMO
CCN(CCC#N)C(=O)C[N@H+]1CCC[C@H](Cn2cncn2)C1	ZINC000105884256	332255075	/nfs/dbraw/zinc/25/50/75/332255075.db2.gz	VLBCJMQRJZVMLH-AWEZNQCLSA-N	1	1	304.398	0.752	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@@H]1CC[N@H+](C(C)C)C1	ZINC000425888272	334341192	/nfs/dbraw/zinc/34/11/92/334341192.db2.gz	CWOAOYIGGWJSMT-ZNMIVQPWSA-N	1	1	323.437	0.635	10	30		DCEEMO
CC[N@H+]1CCC[C@H](NC(=O)N[C@@H]2CC(=O)N([C@@H]3C[C@H]3C)C2)C1	ZINC000330133045	336116607	/nfs/dbraw/zinc/11/66/07/336116607.db2.gz	QUBBKDCJMBPPAH-XJFOESAGSA-N	1	1	308.426	0.984	10	30		DCEEMO
C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N1CC[C@]2(CC[N@@H+](C)C2)C1	ZINC000330226275	336126778	/nfs/dbraw/zinc/12/67/78/336126778.db2.gz	UJSXUIFMYYWBPD-SCRDCRAPSA-N	1	1	315.439	0.361	10	30		DCEEMO
C=CCN(CCC#N)CC(=O)NC[C@H]1C[N@@H+](CC(C)C)CCO1	ZINC000428854764	338062537	/nfs/dbraw/zinc/06/25/37/338062537.db2.gz	CBOTZJREIFJBAL-INIZCTEOSA-N	1	1	322.453	0.861	10	30		DCEEMO
C=CCN(C)C(=O)C(=O)N1CCN(C[C@H]2CCCC[N@H+]2C)CC1	ZINC000459910790	339050526	/nfs/dbraw/zinc/05/05/26/339050526.db2.gz	SVAIHJDIXYPZHL-OAHLLOKOSA-N	1	1	322.453	0.259	10	30		DCEEMO
C=C(C)Cn1c(COCC)nnc1N1CC[N@@H+]2CCOC[C@H]2C1	ZINC000549274240	341290251	/nfs/dbraw/zinc/29/02/51/341290251.db2.gz	MHCJXMLVZIJNTG-CQSZACIVSA-N	1	1	321.425	0.912	10	30		DCEEMO
C=C(C)Cn1c(COCC)nnc1N1CC[N@H+]2CCOC[C@H]2C1	ZINC000549274240	341290252	/nfs/dbraw/zinc/29/02/52/341290252.db2.gz	MHCJXMLVZIJNTG-CQSZACIVSA-N	1	1	321.425	0.912	10	30		DCEEMO
N#CCCN(CCC#N)C(=O)C[N@@H+]1CC[C@@H](N2CCOCC2)C1	ZINC000173988014	534643312	/nfs/dbraw/zinc/64/33/12/534643312.db2.gz	LQPVCLOOZIOZAZ-OAHLLOKOSA-N	1	1	319.409	0.049	10	30		DCEEMO
N#CCCN(CCC#N)C(=O)C[N@H+]1CC[C@@H](N2CCOCC2)C1	ZINC000173988014	534643321	/nfs/dbraw/zinc/64/33/21/534643321.db2.gz	LQPVCLOOZIOZAZ-OAHLLOKOSA-N	1	1	319.409	0.049	10	30		DCEEMO
CC[C@@H]1CN(C(=O)c2cc(C#N)cn2C)CC[N@H+]1C[C@H](C)O	ZINC000246341400	523418413	/nfs/dbraw/zinc/41/84/13/523418413.db2.gz	FINBADQCMCUQGQ-GXTWGEPZSA-N	1	1	304.394	0.814	10	30		DCEEMO
N#C[C@H]1CCC[C@H]1[NH2+]CC(=O)N1CCN(C(=O)C2CC2)CC1	ZINC000408199336	534750157	/nfs/dbraw/zinc/75/01/57/534750157.db2.gz	REZFXZWTIGJNFV-ZIAGYGMSSA-N	1	1	304.394	0.349	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	ZINC000171537419	526451402	/nfs/dbraw/zinc/45/14/02/526451402.db2.gz	MSYKBNVMXCLRNK-STQMWFEESA-N	1	1	317.455	0.580	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@@H](Oc2cccnc2)C1	ZINC000152246315	526594468	/nfs/dbraw/zinc/59/44/68/526594468.db2.gz	CJTFOTZBJKMCGK-CYBMUJFWSA-N	1	1	304.350	0.547	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@H](Oc2cccnc2)C1	ZINC000152246315	526594469	/nfs/dbraw/zinc/59/44/69/526594469.db2.gz	CJTFOTZBJKMCGK-CYBMUJFWSA-N	1	1	304.350	0.547	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)N1CC[NH+](CC(C)(C)O)CC1	ZINC000410467133	527173738	/nfs/dbraw/zinc/17/37/38/527173738.db2.gz	KFJVNMIYONSDAA-UHFFFAOYSA-N	1	1	311.426	0.326	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1CC[C@@H]2CC[N@@H+](C)C[C@H]21	ZINC000369121543	528708826	/nfs/dbraw/zinc/70/88/26/528708826.db2.gz	GXXFWIXIUGWALM-HZSPNIEDSA-N	1	1	314.455	0.739	10	30		DCEEMO
CCOCC[N@H+]1CCN(C(=O)Cn2cnc(C#N)n2)C[C@@H]1CC	ZINC000178588136	528738907	/nfs/dbraw/zinc/73/89/07/528738907.db2.gz	NIHPKUVVCDIRQV-ZDUSSCGKSA-N	1	1	320.397	0.109	10	30		DCEEMO
C=CCn1cc(C(=O)N2CCOC[C@H]2[C@H]2CCC[N@@H+]2C)nn1	ZINC000615274835	546317470	/nfs/dbraw/zinc/31/74/70/546317470.db2.gz	KLHPXAJLRDITNO-KGLIPLIRSA-N	1	1	305.382	0.399	10	30		DCEEMO
C=CCCC[N@@H+](C)Cn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O	ZINC000736589448	667201338	/nfs/dbraw/zinc/20/13/38/667201338.db2.gz	HKINNBNROSZXRP-UHFFFAOYSA-N	1	1	320.393	0.399	10	30		DCEEMO
C=CCCC[N@H+](C)Cn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O	ZINC000736589448	667201341	/nfs/dbraw/zinc/20/13/41/667201341.db2.gz	HKINNBNROSZXRP-UHFFFAOYSA-N	1	1	320.393	0.399	10	30		DCEEMO
C#CCCN1CC[NH+](C[C@@H]2CCCN(S(C)(=O)=O)C2)CC1	ZINC000162482871	685139815	/nfs/dbraw/zinc/13/98/15/685139815.db2.gz	PUCHRLRZEWTYRC-HNNXBMFYSA-N	1	1	313.467	0.299	10	30		DCEEMO
CC(C)[C@@H](CNC(=O)c1cc(C#N)cn1C)[NH+]1CCOCC1	ZINC000080979471	192207121	/nfs/dbraw/zinc/20/71/21/192207121.db2.gz	CFJWLNCKBYVTMB-OAHLLOKOSA-N	1	1	304.394	0.983	10	30		DCEEMO
C[C@H](CNC(=O)c1cc(C#N)cn1C)CN1CC[NH+](C)CC1	ZINC000081758487	192320592	/nfs/dbraw/zinc/32/05/92/192320592.db2.gz	XWLNUYUDGRLFDC-CYBMUJFWSA-N	1	1	303.410	0.510	10	30		DCEEMO
C[C@H]([NH2+]CCS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)C	ZINC000163077746	291245905	/nfs/dbraw/zinc/24/59/05/291245905.db2.gz	JXSURILYAKGVJP-NSHDSACASA-N	1	1	309.391	0.398	10	30		DCEEMO
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CC[N@H+](CCO)[C@@H](C)C1	ZINC000187680191	533239461	/nfs/dbraw/zinc/23/94/61/533239461.db2.gz	SDQNYYUKBZBYLZ-GJZGRUSLSA-N	1	1	322.453	0.716	10	30		DCEEMO
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000187680191	533239463	/nfs/dbraw/zinc/23/94/63/533239463.db2.gz	SDQNYYUKBZBYLZ-GJZGRUSLSA-N	1	1	322.453	0.716	10	30		DCEEMO
CC(C)NC(=O)CC[N@@H+]1CCN(c2nccnc2C#N)C[C@H]1C	ZINC000176373364	396154376	/nfs/dbraw/zinc/15/43/76/396154376.db2.gz	PVZXKFJYBAHAFD-CYBMUJFWSA-N	1	1	316.409	0.773	10	30		DCEEMO
CC(C)NC(=O)CC[N@H+]1CCN(c2nccnc2C#N)C[C@H]1C	ZINC000176373364	396154379	/nfs/dbraw/zinc/15/43/79/396154379.db2.gz	PVZXKFJYBAHAFD-CYBMUJFWSA-N	1	1	316.409	0.773	10	30		DCEEMO
CN(CCC[NH+]1CCN(C)CC1)C(=O)c1ccnc(C#N)c1	ZINC000193214879	396446502	/nfs/dbraw/zinc/44/65/02/396446502.db2.gz	PSQRBLPJRKDFQN-UHFFFAOYSA-N	1	1	301.394	0.663	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCC[C@H](C(=O)NC(C)C)C1	ZINC000595850657	396671125	/nfs/dbraw/zinc/67/11/25/396671125.db2.gz	MXEGTWJKSCLUGH-OLZOCXBDSA-N	1	1	324.425	0.623	10	30		DCEEMO
N#CCc1cccc(S(=O)(=O)N2CCC[N@@H+](CCO)CC2)c1	ZINC000619485332	397136788	/nfs/dbraw/zinc/13/67/88/397136788.db2.gz	GQKWJYWJHOVURZ-UHFFFAOYSA-N	1	1	323.418	0.441	10	30		DCEEMO
N#CCc1cccc(S(=O)(=O)N2CCC[N@H+](CCO)CC2)c1	ZINC000619485332	397136793	/nfs/dbraw/zinc/13/67/93/397136793.db2.gz	GQKWJYWJHOVURZ-UHFFFAOYSA-N	1	1	323.418	0.441	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CC[C@@](OC)(C(=O)OC)C1	ZINC000599567089	397473895	/nfs/dbraw/zinc/47/38/95/397473895.db2.gz	LVVZFTHKYNPYJH-CJNGLKHVSA-N	1	1	310.394	0.839	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](C(=O)OC)[C@@H]2CCC[C@@H]21	ZINC000599649920	397496179	/nfs/dbraw/zinc/49/61/79/397496179.db2.gz	FPRACQFOBJHXQC-AVGNSLFASA-N	1	1	323.393	0.662	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](C(=O)OC)[C@@H]2CCC[C@@H]21	ZINC000599649920	397496183	/nfs/dbraw/zinc/49/61/83/397496183.db2.gz	FPRACQFOBJHXQC-AVGNSLFASA-N	1	1	323.393	0.662	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCC[C@@H](n2ccnn2)CC1	ZINC000602886715	397512222	/nfs/dbraw/zinc/51/22/22/397512222.db2.gz	CQCSLGIDNPTBAO-QWHCGFSZSA-N	1	1	320.397	0.705	10	30		DCEEMO
CNC(=O)C[NH+]1CCC(NC(=O)c2ccc(C#N)cc2C)CC1	ZINC000161337025	158357309	/nfs/dbraw/zinc/35/73/09/158357309.db2.gz	RRVIFNTZQAGAPE-UHFFFAOYSA-N	1	1	314.389	0.807	10	30		DCEEMO
CS(=O)(=O)N1CCC[C@H]([NH2+]Cc2nc(C#N)cs2)C1	ZINC000352822717	415338045	/nfs/dbraw/zinc/33/80/45/415338045.db2.gz	KZSNGFJKOOBQLA-VIFPVBQESA-N	1	1	300.409	0.528	10	30		DCEEMO
CC(C)[C@@H](CNC(=O)c1cc(C#N)cn1C)N1CC[NH+](C)CC1	ZINC000081758219	415489968	/nfs/dbraw/zinc/48/99/68/415489968.db2.gz	KPDJFLUGPWAAIL-MRXNPFEDSA-N	1	1	317.437	0.899	10	30		DCEEMO
C=CCN1CC[C@@H](N2CCN(C[C@H]3CCCC[N@@H+]3C)CC2)C1=O	ZINC000337197431	415927066	/nfs/dbraw/zinc/92/70/66/415927066.db2.gz	XEHKGVUMXQYDBV-IAGOWNOFSA-N	1	1	320.481	0.875	10	30		DCEEMO
CC(=O)N1CCC[C@@](O)(C(=O)NCC[N@@H+]2CC=C(C)CC2)C1	ZINC000329078217	416148186	/nfs/dbraw/zinc/14/81/86/416148186.db2.gz	QIOHXJNYGNNTNM-INIZCTEOSA-N	1	1	309.410	0.968	10	30		DCEEMO
C=CCNC(=O)CN1CCN(Cc2cc(OC)cc(C)[nH+]2)CC1	ZINC000339828514	416166997	/nfs/dbraw/zinc/16/69/97/416166997.db2.gz	BLVBSFCSBIWNOP-UHFFFAOYSA-N	1	1	318.421	0.818	10	30		DCEEMO
C[C@H]1OCC[C@H]1NC(=O)N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1	ZINC000330270318	416199634	/nfs/dbraw/zinc/19/96/34/416199634.db2.gz	TYJXVARDVRNOTF-MGPQQGTHSA-N	1	1	324.425	0.316	10	30		DCEEMO
Cn1cc([C@@H]2CCN(C(=O)NC[C@@H]3C[N@@H+](C)CCN3C)C2)cn1	ZINC000329348609	416164789	/nfs/dbraw/zinc/16/47/89/416164789.db2.gz	WCAGXIAPALCFBR-UKRRQHHQSA-N	1	1	320.441	0.369	10	30		DCEEMO
C=CCNC(=O)C[NH+]1CCC(Nc2nccc(OC)n2)CC1	ZINC000192857490	416311124	/nfs/dbraw/zinc/31/11/24/416311124.db2.gz	HXTGSWGWNMQUIL-UHFFFAOYSA-N	1	1	305.382	0.664	10	30		DCEEMO
C=CC[N@H+](CCOC)C[C@H](O)CN1C(=O)c2ccccc2C1=O	ZINC000191074660	416284669	/nfs/dbraw/zinc/28/46/69/416284669.db2.gz	FTMNLMHYNIGVAX-ZDUSSCGKSA-N	1	1	318.373	0.778	10	30		DCEEMO
NS(=O)(=O)NC[C@H]1CCC[N@H+](CC#Cc2ccccc2)C1	ZINC000192014338	416296823	/nfs/dbraw/zinc/29/68/23/416296823.db2.gz	WDZVOQUKDVEZCD-OAHLLOKOSA-N	1	1	307.419	0.543	10	30		DCEEMO
NS(=O)(=O)NC[C@H]1CCC[N@@H+](CC#Cc2ccccc2)C1	ZINC000192014338	416296827	/nfs/dbraw/zinc/29/68/27/416296827.db2.gz	WDZVOQUKDVEZCD-OAHLLOKOSA-N	1	1	307.419	0.543	10	30		DCEEMO
NS(=O)(=O)NC[C@@H]1CCC[N@H+](CC#Cc2ccccc2)C1	ZINC000192014345	416297482	/nfs/dbraw/zinc/29/74/82/416297482.db2.gz	WDZVOQUKDVEZCD-HNNXBMFYSA-N	1	1	307.419	0.543	10	30		DCEEMO
NS(=O)(=O)NC[C@@H]1CCC[N@@H+](CC#Cc2ccccc2)C1	ZINC000192014345	416297485	/nfs/dbraw/zinc/29/74/85/416297485.db2.gz	WDZVOQUKDVEZCD-HNNXBMFYSA-N	1	1	307.419	0.543	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[C@H]([N@H+]2CC[C@@H](O)C2)C1	ZINC000627270632	417321724	/nfs/dbraw/zinc/32/17/24/417321724.db2.gz	KIBPNCFZZZFXBZ-ZNMIVQPWSA-N	1	1	309.410	0.125	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@@H]2CCCC[N@H+]2C[C@@H]1C	ZINC000372589401	289238515	/nfs/dbraw/zinc/23/85/15/289238515.db2.gz	UANACQUFQLBPSA-RDBSUJKOSA-N	1	1	314.455	0.881	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1C[N@@H+](C2CC2)C[C@@H]1C	ZINC000425891846	338018457	/nfs/dbraw/zinc/01/84/57/338018457.db2.gz	PQKCEOIQCKIYHN-JURCDPSOSA-N	1	1	321.421	0.293	10	30		DCEEMO
C=CCn1cc(CNC(=O)N[C@H]2CCc3nc[nH]c3C2)nn1	ZINC000564322088	341216335	/nfs/dbraw/zinc/21/63/35/341216335.db2.gz	CWYXFYMVDATEEU-JTQLQIEISA-N	1	1	301.354	0.544	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CC[C@H](N2CCOCC2)C1	ZINC000173934907	527629364	/nfs/dbraw/zinc/62/93/64/527629364.db2.gz	ZSMPBFNCAVNLQI-CVEARBPZSA-N	1	1	307.438	0.982	10	30		DCEEMO
CCN1CC[NH+](CCC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)CC1	ZINC000369220646	529140982	/nfs/dbraw/zinc/14/09/82/529140982.db2.gz	LDRUUCYWKLMUIS-INIZCTEOSA-N	1	1	319.453	0.213	10	30		DCEEMO
CC[C@@H]1CN(C(=O)NCc2cnnn2C)CC[N@H+]1CCOC	ZINC000329281822	659111912	/nfs/dbraw/zinc/11/19/12/659111912.db2.gz	FBQUUFSAIZGEDG-GFCCVEGCSA-N	1	1	310.402	0.272	10	30		DCEEMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC(C(=O)N2CCCC2)CC1	ZINC000730275194	664674034	/nfs/dbraw/zinc/67/40/34/664674034.db2.gz	YCFPRBQGYJQNCU-INIZCTEOSA-N	1	1	317.433	0.945	10	30		DCEEMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(C(=O)N2CCCC2)CC1	ZINC000730275194	664674035	/nfs/dbraw/zinc/67/40/35/664674035.db2.gz	YCFPRBQGYJQNCU-INIZCTEOSA-N	1	1	317.433	0.945	10	30		DCEEMO
C[C@@H](C(=O)Nc1ccccc1C#N)N1CC[N@H+](CCO)[C@@H](C)C1	ZINC000187651566	200140187	/nfs/dbraw/zinc/14/01/87/200140187.db2.gz	WYWUWWXQPTYVQT-KBPBESRZSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@@H](C(=O)Nc1ccccc1C#N)N1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000187651566	200140189	/nfs/dbraw/zinc/14/01/89/200140189.db2.gz	WYWUWWXQPTYVQT-KBPBESRZSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@@H](C#N)CN(C)S(=O)(=O)N1CC[N@@H+]2CCCC[C@@H]2C1	ZINC000372580558	533141197	/nfs/dbraw/zinc/14/11/97/533141197.db2.gz	CEPWOVRPONBKSK-QWHCGFSZSA-N	1	1	300.428	0.493	10	30		DCEEMO
C[C@@H](C#N)CN(C)S(=O)(=O)N1CC[N@H+]2CCCC[C@@H]2C1	ZINC000372580558	533141201	/nfs/dbraw/zinc/14/12/01/533141201.db2.gz	CEPWOVRPONBKSK-QWHCGFSZSA-N	1	1	300.428	0.493	10	30		DCEEMO
CO[C@@H]1C[C@@H](CO)[N@H+](CC(=O)NCc2ccc(C#N)cc2)C1	ZINC000284528165	131089656	/nfs/dbraw/zinc/08/96/56/131089656.db2.gz	GJVCKBCMZGJRAN-LSDHHAIUSA-N	1	1	303.362	0.256	10	30		DCEEMO
CO[C@@H]1C[C@@H](CO)[N@@H+](CC(=O)NCc2ccc(C#N)cc2)C1	ZINC000284528165	131089658	/nfs/dbraw/zinc/08/96/58/131089658.db2.gz	GJVCKBCMZGJRAN-LSDHHAIUSA-N	1	1	303.362	0.256	10	30		DCEEMO
N#Cc1cc(C(=O)NCCCC[N@@H+]2CCC[C@H]2CO)ccn1	ZINC000193602926	395773544	/nfs/dbraw/zinc/77/35/44/395773544.db2.gz	SHBHPNPQGZEISV-HNNXBMFYSA-N	1	1	302.378	0.920	10	30		DCEEMO
CC[N@H+]1CCC[C@H](NC(=O)CNC(=O)c2ccc(C#N)cc2)C1	ZINC000171115049	396106851	/nfs/dbraw/zinc/10/68/51/396106851.db2.gz	UQHSYZIKOVKWNB-HNNXBMFYSA-N	1	1	314.389	0.889	10	30		DCEEMO
C=CCn1c(COCCOC)nnc1N1CC[NH+](C2CC2)CC1	ZINC000634340641	396843938	/nfs/dbraw/zinc/84/39/38/396843938.db2.gz	VJZUXCCTPGMNFY-UHFFFAOYSA-N	1	1	321.425	0.912	10	30		DCEEMO
C[N@H+]1CC[C@](O)(CNC(=O)NCc2ccc(C#N)cc2F)C1	ZINC000613063187	397186344	/nfs/dbraw/zinc/18/63/44/397186344.db2.gz	NQRMJLXIPXEIMS-HNNXBMFYSA-N	1	1	306.341	0.563	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC([N@H+]2CC[C@@H](O)C2)CC1	ZINC000620474582	397276492	/nfs/dbraw/zinc/27/64/92/397276492.db2.gz	HHPUNLRFFFYASG-HZPDHXFCSA-N	1	1	323.437	0.515	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)N[C@H]2CCC(=O)NC23CCC3)CC1	ZINC000329375228	287087548	/nfs/dbraw/zinc/08/75/48/287087548.db2.gz	KSOAQSIFSCGXQK-OLZOCXBDSA-N	1	1	324.425	0.940	10	30		DCEEMO
CC[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408233848	287230456	/nfs/dbraw/zinc/23/04/56/287230456.db2.gz	YCAWQSXBMFJYOH-OLZOCXBDSA-N	1	1	300.428	0.635	10	30		DCEEMO
C=CCCOCCNC(=O)N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1	ZINC000122430648	415833647	/nfs/dbraw/zinc/83/36/47/415833647.db2.gz	NQFSRDZRVYDDOX-LSDHHAIUSA-N	1	1	311.426	0.941	10	30		DCEEMO
CC[C@@H]1CN(CC(=O)N(CC)C[C@H](C)C#N)CC[N@H+]1C[C@@H](C)O	ZINC000247397133	416332719	/nfs/dbraw/zinc/33/27/19/416332719.db2.gz	XWWSEAXHRBYPLP-BZUAXINKSA-N	1	1	324.469	0.772	10	30		DCEEMO
C=CCCC(C)(C)CNC(=O)C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	ZINC000632658250	417217322	/nfs/dbraw/zinc/21/73/22/417217322.db2.gz	MZFFWZSMKGPSHV-UONOGXRCSA-N	1	1	323.437	0.372	10	30		DCEEMO
C[C@@H](CNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1)[N@@H+](C)C1CC1	ZINC000363405837	278272087	/nfs/dbraw/zinc/27/20/87/278272087.db2.gz	IWGWWBWWSXDOSV-WFASDCNBSA-N	1	1	305.426	0.851	10	30		DCEEMO
CCN(CCC#N)C(=O)CN(C)CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000171589099	279171588	/nfs/dbraw/zinc/17/15/88/279171588.db2.gz	FJMLETJQEMXSQV-OAHLLOKOSA-N	1	1	324.469	0.773	10	30		DCEEMO
C=CCCn1cc(C(=O)N2CC[NH+]([C@@H](CC)CO)CC2)nn1	ZINC000424739505	337956638	/nfs/dbraw/zinc/95/66/38/337956638.db2.gz	ODULUHQDLKKXMV-ZDUSSCGKSA-N	1	1	307.398	0.383	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)CC[N@@H+](C)C1CC1	ZINC000425903264	338018639	/nfs/dbraw/zinc/01/86/39/338018639.db2.gz	XXMKXQCWXSCAQR-JSGCOSHPSA-N	1	1	309.410	0.246	10	30		DCEEMO
C[C@H]1CN(C(=O)c2cc(C#N)cn2C)CC[N@H+]1CC(C)(C)O	ZINC000186935841	533873090	/nfs/dbraw/zinc/87/30/90/533873090.db2.gz	XJCCQTHPMOXCRY-LBPRGKRZSA-N	1	1	304.394	0.814	10	30		DCEEMO
CS(=O)(=O)N[C@@H]1CC[N@H+](C[C@H](O)c2ccc(C#N)cc2)C1	ZINC000156436935	525210339	/nfs/dbraw/zinc/21/03/39/525210339.db2.gz	WKGXQQRKQNCYCG-KGLIPLIRSA-N	1	1	309.391	0.215	10	30		DCEEMO
CS(=O)(=O)N[C@@H]1CC[N@@H+](C[C@H](O)c2ccc(C#N)cc2)C1	ZINC000156436935	525210346	/nfs/dbraw/zinc/21/03/46/525210346.db2.gz	WKGXQQRKQNCYCG-KGLIPLIRSA-N	1	1	309.391	0.215	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)N1CC[NH+](C2CCOCC2)CC1	ZINC000410692178	527174064	/nfs/dbraw/zinc/17/40/64/527174064.db2.gz	XMJNDZUGUAKSCB-UHFFFAOYSA-N	1	1	323.437	0.734	10	30		DCEEMO
C=CCC[C@H](O)C[N@@H+]1CCCN(S(=O)(=O)N(C)C)CC1	ZINC000377766047	527490263	/nfs/dbraw/zinc/49/02/63/527490263.db2.gz	KCUUYGPTODZLGZ-ZDUSSCGKSA-N	1	1	305.444	0.128	10	30		DCEEMO
CCN(CC)[C@H](C)CNC(=[NH+]C)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261781830	528263510	/nfs/dbraw/zinc/26/35/10/528263510.db2.gz	PJSAEDHELOKTPG-RHSMWYFYSA-N	1	1	323.485	0.894	10	30		DCEEMO
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CC[N@@H+]2CCCC[C@@H]2C1	ZINC000363624532	528638259	/nfs/dbraw/zinc/63/82/59/528638259.db2.gz	GRZMBMHMKFRKOQ-UONOGXRCSA-N	1	1	314.455	0.883	10	30		DCEEMO
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CC[N@H+]2CCCC[C@@H]2C1	ZINC000363624532	528638263	/nfs/dbraw/zinc/63/82/63/528638263.db2.gz	GRZMBMHMKFRKOQ-UONOGXRCSA-N	1	1	314.455	0.883	10	30		DCEEMO
CC[NH+]=C(NCCN1CCCC[C@H]1C)N1CCN(C(C)=O)CC1	ZINC000263275824	528805461	/nfs/dbraw/zinc/80/54/61/528805461.db2.gz	YJTREIVYTWELTB-OAHLLOKOSA-N	1	1	323.485	0.990	10	30		DCEEMO
Cc1nnc2n1C[C@H](C[NH+]=C([O-])N1CC[NH+](C3CC3)CC1)CC2	ZINC000329685076	546053721	/nfs/dbraw/zinc/05/37/21/546053721.db2.gz	ZUDUWSQVKAHFGY-ZDUSSCGKSA-N	1	1	318.425	0.843	10	30		DCEEMO
Cc1nnc2n1C[C@H](CNC(=O)N1CC[NH+](C3CC3)CC1)CC2	ZINC000329685076	546053731	/nfs/dbraw/zinc/05/37/31/546053731.db2.gz	ZUDUWSQVKAHFGY-ZDUSSCGKSA-N	1	1	318.425	0.843	10	30		DCEEMO
Cc1[nH+]ccn1C[C@@H]1CCCN1C([O-])=[NH+]Cc1cnnn1C	ZINC000329717240	659396527	/nfs/dbraw/zinc/39/65/27/659396527.db2.gz	XIWVNMHCNAUYJT-LBPRGKRZSA-N	1	1	303.370	0.899	10	30		DCEEMO
Cc1c(C(=O)N2CCO[C@@H]3CC[N@H+](C)C[C@@H]32)cnn1CCC#N	ZINC000826719405	668138313	/nfs/dbraw/zinc/13/83/13/668138313.db2.gz	ZIVXLHVIUJSMBD-LSDHHAIUSA-N	1	1	317.393	0.650	10	30		DCEEMO
C[C@@H]1CN(C(=O)Cc2ccc(OCC#N)cc2)CC[N@@H+]1CCO	ZINC000188782642	670046887	/nfs/dbraw/zinc/04/68/87/670046887.db2.gz	VHMVEMLYYNKDBR-CQSZACIVSA-N	1	1	317.389	0.656	10	30		DCEEMO
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C[C@H](CNC(=[NH2+])NCCc1cccs1)N1CCN(C)CC1	ZINC000303984543	685209995	/nfs/dbraw/zinc/20/99/95/685209995.db2.gz	SEPFCVKYZXSELZ-CYBMUJFWSA-N	1	1	309.483	0.831	10	30		DCEEMO
CC[C@@H]1CN(CC(=O)N(CC)CCC#N)CC[N@H+]1C[C@H](C)O	ZINC000247042261	529385481	/nfs/dbraw/zinc/38/54/81/529385481.db2.gz	DVPWJJCVLMFRBL-LSDHHAIUSA-N	1	1	310.442	0.526	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1CC[C@H]2CC[N@@H+](C)C[C@H]21	ZINC000369121545	285048529	/nfs/dbraw/zinc/04/85/29/285048529.db2.gz	GXXFWIXIUGWALM-MGPQQGTHSA-N	1	1	314.455	0.739	10	30		DCEEMO
C[C@@H](C#N)CN(C)S(=O)(=O)N1CC[N@@H+]2CCCC[C@H]2C1	ZINC000372580559	533142342	/nfs/dbraw/zinc/14/23/42/533142342.db2.gz	CEPWOVRPONBKSK-STQMWFEESA-N	1	1	300.428	0.493	10	30		DCEEMO
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CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@]2(CNC(=O)C2)C1	ZINC000408403204	417159084	/nfs/dbraw/zinc/15/90/84/417159084.db2.gz	TYRDGYAYURDXHS-WQVCFCJDSA-N	1	1	306.410	0.641	10	30		DCEEMO
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C[N@H+]1CC[C@@H]2CCN(C(=O)N[C@@H]3CCc4ncnn4C3)[C@H]2C1	ZINC000329285825	277139256	/nfs/dbraw/zinc/13/92/56/277139256.db2.gz	ONXHQALUJBETRI-UPJWGTAASA-N	1	1	304.398	0.533	10	30		DCEEMO
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@@]2(CNC(=O)C2)C1	ZINC000408403201	280103501	/nfs/dbraw/zinc/10/35/01/280103501.db2.gz	TYRDGYAYURDXHS-DAXOMENPSA-N	1	1	306.410	0.641	10	30		DCEEMO
CCC(=O)N1CSC[C@@H]1C(=O)NCC[N@H+]1CCCOCC1	ZINC000329968594	336100976	/nfs/dbraw/zinc/10/09/76/336100976.db2.gz	TZNAOAVSGHIZNU-GFCCVEGCSA-N	1	1	315.439	0.977	10	30		DCEEMO
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C=CC[NH+]1CCC(NS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	ZINC000171537422	526451816	/nfs/dbraw/zinc/45/18/16/526451816.db2.gz	MSYKBNVMXCLRNK-CHWSQXEVSA-N	1	1	317.455	0.580	10	30		DCEEMO
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CC[NH+]=C(NC[C@@H]1CCCN1C)N[C@H]1CCN(C(=O)CC)C1	ZINC000262014469	528810073	/nfs/dbraw/zinc/81/00/73/528810073.db2.gz	XKQSVINAZYHZCC-KBPBESRZSA-N	1	1	309.458	0.647	10	30		DCEEMO
CC[NH+]=C(NCc1ccnn1C)N[C@@H]1CN(C2CC2)C[C@H]1C	ZINC000262017985	528819079	/nfs/dbraw/zinc/81/90/79/528819079.db2.gz	YFPBVGQJTVJKPF-IUODEOHRSA-N	1	1	304.442	0.958	10	30		DCEEMO
CC[C@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408233853	529306126	/nfs/dbraw/zinc/30/61/26/529306126.db2.gz	YCAWQSXBMFJYOH-STQMWFEESA-N	1	1	300.428	0.635	10	30		DCEEMO
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CC[C@@H]1CN([C@H](C)C(=O)N(C)CCC#N)CC[N@H+]1C[C@@H](C)O	ZINC000247248816	529401309	/nfs/dbraw/zinc/40/13/09/529401309.db2.gz	TUNQHENOMZXICW-RBSFLKMASA-N	1	1	310.442	0.524	10	30		DCEEMO
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C=C[C@H](O)C(=O)NC[C@H]1C[N@H+](C)CCN1Cc1ccccc1	ZINC000620727191	417271575	/nfs/dbraw/zinc/27/15/75/417271575.db2.gz	RKFXQFJBACNOAK-HOTGVXAUSA-N	1	1	303.406	0.466	10	30		DCEEMO
C=C[C@H](O)C(=O)NC[C@H]1C[N@@H+](C)CCN1Cc1ccccc1	ZINC000620727191	417271583	/nfs/dbraw/zinc/27/15/83/417271583.db2.gz	RKFXQFJBACNOAK-HOTGVXAUSA-N	1	1	303.406	0.466	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCc2ccncc2C)CC1	ZINC000573797322	417476567	/nfs/dbraw/zinc/47/65/67/417476567.db2.gz	DACNVAZTWDEIJS-UHFFFAOYSA-N	1	1	302.422	0.852	10	30		DCEEMO
N#Cc1cnc(N[C@@H]2CC[N@@H+](CCN3CCOCC3)C2)cn1	ZINC000363697561	268312672	/nfs/dbraw/zinc/31/26/72/268312672.db2.gz	FNYIHXYSPPBCLF-CYBMUJFWSA-N	1	1	302.382	0.167	10	30		DCEEMO
C[N@H+]1CC[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)[C@@H]2C1	ZINC000329285824	277139316	/nfs/dbraw/zinc/13/93/16/277139316.db2.gz	ONXHQALUJBETRI-JHJVBQTASA-N	1	1	304.398	0.533	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2CCN(C(=O)N[C@@H]3CCc4ncnn4C3)[C@@H]2C1	ZINC000329285824	277139318	/nfs/dbraw/zinc/13/93/18/277139318.db2.gz	ONXHQALUJBETRI-JHJVBQTASA-N	1	1	304.398	0.533	10	30		DCEEMO
C[N@H+]1CC[C@@H]2CCN(C(=O)N[C@@H]3CCc4ncnn4C3)[C@@H]2C1	ZINC000329285824	277139320	/nfs/dbraw/zinc/13/93/20/277139320.db2.gz	ONXHQALUJBETRI-JHJVBQTASA-N	1	1	304.398	0.533	10	30		DCEEMO
C[C@H](C(=O)NC[C@@H]1CCCO1)[N@@H+]1CC[C@@H]2OCCN(C)[C@@H]2C1	ZINC000328914082	279180405	/nfs/dbraw/zinc/18/04/05/279180405.db2.gz	PZCOKDUEZOJMCL-BARDWOONSA-N	1	1	311.426	0.915	10	30		DCEEMO
C[C@H](C(=O)NC[C@@H]1CCCO1)[N@H+]1CC[C@@H]2OCCN(C)[C@@H]2C1	ZINC000328914082	279180406	/nfs/dbraw/zinc/18/04/06/279180406.db2.gz	PZCOKDUEZOJMCL-BARDWOONSA-N	1	1	311.426	0.915	10	30		DCEEMO
C#CCNC(=O)c1ccc(NC[C@@H](C)[N@@H+]2CCOC[C@H]2C)nc1	ZINC000301259866	336297301	/nfs/dbraw/zinc/29/73/01/336297301.db2.gz	UVCHPGPWJMVVJN-ZIAGYGMSSA-N	1	1	316.405	0.966	10	30		DCEEMO
C#CCNC(=O)c1ccc(NC[C@@H](C)[N@H+]2CCOC[C@H]2C)nc1	ZINC000301259866	336297302	/nfs/dbraw/zinc/29/73/02/336297302.db2.gz	UVCHPGPWJMVVJN-ZIAGYGMSSA-N	1	1	316.405	0.966	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N(C)Cc1csc(C)n1	ZINC000261665125	526372994	/nfs/dbraw/zinc/37/29/94/526372994.db2.gz	GHVMIGQKEWLPSW-CQSZACIVSA-N	1	1	324.498	0.705	10	30		DCEEMO
C[NH+]=C(NCc1cn[nH]c1C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261843740	526381093	/nfs/dbraw/zinc/38/10/93/526381093.db2.gz	WXGDLVIMXCGIHU-HNNXBMFYSA-N	1	1	304.398	0.396	10	30		DCEEMO
C[NH+]=C(NCc1cn[nH]c1C)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261843742	526381151	/nfs/dbraw/zinc/38/11/51/526381151.db2.gz	WXGDLVIMXCGIHU-OAHLLOKOSA-N	1	1	304.398	0.396	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)N2C[C@@H](C)OC[C@H]2C)CC1	ZINC000408236097	526450369	/nfs/dbraw/zinc/45/03/69/526450369.db2.gz	NELSLFFKVMVMAD-CHWSQXEVSA-N	1	1	317.455	0.580	10	30		DCEEMO
C=C(C)C[N@H+](C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000181289622	526502523	/nfs/dbraw/zinc/50/25/23/526502523.db2.gz	KJFJRIYDRTVYGZ-UHFFFAOYSA-N	1	1	305.382	0.332	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@H+]1CCCC[C@@H](N2CCN(C)CC2)C1	ZINC000245420922	527025370	/nfs/dbraw/zinc/02/53/70/527025370.db2.gz	HRQJXRZJMACGSS-JKSUJKDBSA-N	1	1	306.454	0.226	10	30		DCEEMO
O=C(N[C@@H]1CC[N@H+]2CCCC[C@@H]12)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329041587	546042874	/nfs/dbraw/zinc/04/28/74/546042874.db2.gz	OMNLSZVJDFDSFL-ZOBORPQBSA-N	1	1	320.397	0.348	10	30		DCEEMO
[O-]C(N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329041587	546042878	/nfs/dbraw/zinc/04/28/78/546042878.db2.gz	OMNLSZVJDFDSFL-ZOBORPQBSA-N	1	1	320.397	0.348	10	30		DCEEMO
[O-]C(N[C@@H]1CC[N@H+]2CCCC[C@@H]12)=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329041587	546042882	/nfs/dbraw/zinc/04/28/82/546042882.db2.gz	OMNLSZVJDFDSFL-ZOBORPQBSA-N	1	1	320.397	0.348	10	30		DCEEMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)NCc1cn2c(n1)CCCC2	ZINC000329445028	546048762	/nfs/dbraw/zinc/04/87/62/546048762.db2.gz	KSILZNBFVHWPDR-CQSZACIVSA-N	1	1	320.441	0.469	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(C(=O)c3cccc(C#CCO)c3)[C@@H]2C1	ZINC000908097174	663733124	/nfs/dbraw/zinc/73/31/24/663733124.db2.gz	OVWUEVDTRNRZBU-IAGOWNOFSA-N	1	1	314.385	0.576	10	30		DCEEMO
CN(C)C(=O)C[C@@]1(O)CCC[N@@H+](Cc2cc(C#N)n(C)c2)C1	ZINC000886097014	667732322	/nfs/dbraw/zinc/73/23/22/667732322.db2.gz	RFRGNSKTIPHJSX-INIZCTEOSA-N	1	1	304.394	0.702	10	30		DCEEMO
Cc1noc([C@@]2(O)CC[N@@H+](C[C@H](O)c3ccc(C#N)cc3)C2)n1	ZINC000764038123	668431794	/nfs/dbraw/zinc/43/17/94/668431794.db2.gz	NASJRLZULGNXFO-GOEBONIOSA-N	1	1	314.345	0.877	10	30		DCEEMO
C[NH+](C)[C@@H]1CCC[C@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329074311	282190955	/nfs/dbraw/zinc/19/09/55/282190955.db2.gz	PEHPZDIHJJXZLQ-RFQIPJPRSA-N	1	1	322.413	0.594	10	30		DCEEMO
C[NH+](C)[C@@H]1CCC[C@H](NC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329074311	282190958	/nfs/dbraw/zinc/19/09/58/282190958.db2.gz	PEHPZDIHJJXZLQ-RFQIPJPRSA-N	1	1	322.413	0.594	10	30		DCEEMO
C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)NC[C@H]1COCCO1	ZINC000329618886	238641901	/nfs/dbraw/zinc/64/19/01/238641901.db2.gz	QRAPMDVQBWRKFO-HZSPNIEDSA-N	1	1	313.398	0.111	10	30		DCEEMO
CC[N@H+]1CC[C@@H](N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)[C@@H](C)C1	ZINC000266199207	205178063	/nfs/dbraw/zinc/17/80/63/205178063.db2.gz	DCUABCBMJPWLSG-WCQYABFASA-N	1	1	319.409	0.122	10	30		DCEEMO
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@H]2[N@@H+]1C	ZINC000248016393	257111609	/nfs/dbraw/zinc/11/16/09/257111609.db2.gz	GIXSZWGPMMVMHS-SOUVJXGZSA-N	1	1	312.373	0.449	10	30		DCEEMO
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccc(C#N)cc3)C[C@H]2[N@H+]1C	ZINC000248016393	257111611	/nfs/dbraw/zinc/11/16/11/257111611.db2.gz	GIXSZWGPMMVMHS-SOUVJXGZSA-N	1	1	312.373	0.449	10	30		DCEEMO
C=CCO[C@@H]1CC[N@H+](CC(=O)N(C)C)[C@@H]1Cc1cnn(C)c1	ZINC000247976390	257113313	/nfs/dbraw/zinc/11/33/13/257113313.db2.gz	IQJVNLNZAPHAIC-HUUCEWRRSA-N	1	1	306.410	0.696	10	30		DCEEMO
COC(=O)[C@H](c1cccc(C#N)c1)N1CC[N@H+](CCO)[C@@H](C)C1	ZINC000187691678	533365768	/nfs/dbraw/zinc/36/57/68/533365768.db2.gz	OSUULDMHWODPLQ-BBRMVZONSA-N	1	1	317.389	0.771	10	30		DCEEMO
COC(=O)[C@H](c1cccc(C#N)c1)N1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000187691678	533365776	/nfs/dbraw/zinc/36/57/76/533365776.db2.gz	OSUULDMHWODPLQ-BBRMVZONSA-N	1	1	317.389	0.771	10	30		DCEEMO
COC(=O)[C@@H](NC[C@H]1C[N@H+](C)CCO1)c1cccc(C#N)c1	ZINC000176788699	396160951	/nfs/dbraw/zinc/16/09/51/396160951.db2.gz	ZVPVDOHYNXIJQH-GJZGRUSLSA-N	1	1	303.362	0.693	10	30		DCEEMO
COC(=O)[C@@H](NC[C@H]1C[N@@H+](C)CCO1)c1cccc(C#N)c1	ZINC000176788699	396160954	/nfs/dbraw/zinc/16/09/54/396160954.db2.gz	ZVPVDOHYNXIJQH-GJZGRUSLSA-N	1	1	303.362	0.693	10	30		DCEEMO
C=CC[C@@H](CO)NC(=O)NCCCCN1CC[NH+](CC)CC1	ZINC000183068710	396259923	/nfs/dbraw/zinc/25/99/23/396259923.db2.gz	HCBXRCOPNWDLNT-HNNXBMFYSA-N	1	1	312.458	0.640	10	30		DCEEMO
N#CCc1ccc(OC[C@@H](O)C[N@@H+]2CC[C@@H](NC(N)=O)C2)cc1	ZINC000611194946	396831852	/nfs/dbraw/zinc/83/18/52/396831852.db2.gz	RTHJWHXKDVWTJS-KGLIPLIRSA-N	1	1	318.377	0.235	10	30		DCEEMO
C[C@@H](C(=O)NC[C@@H]1CCCC[N@H+]1C1CC1)n1cnc(C#N)n1	ZINC000619617291	397160560	/nfs/dbraw/zinc/16/05/60/397160560.db2.gz	RFFFJJUQPAJVIT-AAEUAGOBSA-N	1	1	302.382	0.844	10	30		DCEEMO
CC(=O)N1CC[N@H+](C[C@@H](O)CC2(C#N)CCOCC2)[C@@H](C)C1	ZINC000599310686	397398961	/nfs/dbraw/zinc/39/89/61/397398961.db2.gz	ZUNMLWRJVQXOHH-ZFWWWQNUSA-N	1	1	309.410	0.610	10	30		DCEEMO
CC(=O)N1CC[N@@H+](C[C@@H](O)CC2(C#N)CCOCC2)[C@@H](C)C1	ZINC000599310686	397398965	/nfs/dbraw/zinc/39/89/65/397398965.db2.gz	ZUNMLWRJVQXOHH-ZFWWWQNUSA-N	1	1	309.410	0.610	10	30		DCEEMO
C[C@@H](C(=O)NCc1ccc(C#N)cc1F)N1CC[NH+](C)CC1	ZINC000609241132	397764737	/nfs/dbraw/zinc/76/47/37/397764737.db2.gz	VOBGQWKGUBCGLK-LBPRGKRZSA-N	1	1	304.369	0.949	10	30		DCEEMO
C[N@@H+]1CC[C@H]2OCCN(C(=O)c3ccc(C#N)c(O)c3)[C@@H]2C1	ZINC000408041919	160020169	/nfs/dbraw/zinc/02/01/69/160020169.db2.gz	OZUJMHLIWZKPLU-UKRRQHHQSA-N	1	1	301.346	0.809	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(C(=O)c3ccc(C#N)c(O)c3)[C@@H]2C1	ZINC000408041919	160020172	/nfs/dbraw/zinc/02/01/72/160020172.db2.gz	OZUJMHLIWZKPLU-UKRRQHHQSA-N	1	1	301.346	0.809	10	30		DCEEMO
C=CCCC[N@@H+](C)[C@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	ZINC000076735273	415456659	/nfs/dbraw/zinc/45/66/59/415456659.db2.gz	BHYGWBPAJPUHTH-CHWSQXEVSA-N	1	1	302.440	0.918	10	30		DCEEMO
C=CCCC[N@H+](C)[C@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	ZINC000076735273	415456668	/nfs/dbraw/zinc/45/66/68/415456668.db2.gz	BHYGWBPAJPUHTH-CHWSQXEVSA-N	1	1	302.440	0.918	10	30		DCEEMO
C[C@@H](C(=O)N(C)CCC#N)N1CCC([N@H+]2CCO[C@@H](C)C2)CC1	ZINC000079491096	415473381	/nfs/dbraw/zinc/47/33/81/415473381.db2.gz	WHDXHFMEQDSPOI-GJZGRUSLSA-N	1	1	322.453	0.932	10	30		DCEEMO
C[C@@H](C(=O)N(C)CCC#N)[NH+]1CCC(N2CCO[C@@H](C)C2)CC1	ZINC000079491096	415473388	/nfs/dbraw/zinc/47/33/88/415473388.db2.gz	WHDXHFMEQDSPOI-GJZGRUSLSA-N	1	1	322.453	0.932	10	30		DCEEMO
C=CCNC(=O)N1CCC(CC(=O)N2CC[NH+](C)CC2)CC1	ZINC000114907988	415725485	/nfs/dbraw/zinc/72/54/85/415725485.db2.gz	DGJCGPRFFLIYDW-UHFFFAOYSA-N	1	1	308.426	0.758	10	30		DCEEMO
C=CCN1CC[C@H]([N@@H+]2C[C@H](OC)C[C@@H]2CC(=O)OCC)C1=O	ZINC000337214421	415928938	/nfs/dbraw/zinc/92/89/38/415928938.db2.gz	XLUKEUJYRRIPAT-MCIONIFRSA-N	1	1	310.394	0.816	10	30		DCEEMO
CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)C1	ZINC000329043444	416146139	/nfs/dbraw/zinc/14/61/39/416146139.db2.gz	IUZFBJAKIGZIFR-RQJABVFESA-N	1	1	323.441	0.931	10	30		DCEEMO
C=CCN1CC[C@H]([N@@H+]2C[C@H](C(N)=O)[C@@H](c3cnn(C)c3)C2)C1=O	ZINC000329121244	416150861	/nfs/dbraw/zinc/15/08/61/416150861.db2.gz	KLNFKNBJYORPEV-RDBSUJKOSA-N	1	1	317.393	0.758	10	30		DCEEMO
CO[C@H]1C[C@@H](CN(C)CC(=O)NC2(C#N)CCCCC2)[N@@H+](C)C1	ZINC000330540865	416213668	/nfs/dbraw/zinc/21/36/68/416213668.db2.gz	HUTOHAQQZSHXNZ-GJZGRUSLSA-N	1	1	322.453	0.980	10	30		DCEEMO
C[C@@H](C(=O)N(C)CCC#N)[N@@H+]1CCCN(c2cccnn2)CC1	ZINC000105799201	332254402	/nfs/dbraw/zinc/25/44/02/332254402.db2.gz	CTPBXFBPBPGKMG-AWEZNQCLSA-N	1	1	316.409	0.749	10	30		DCEEMO
C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CCCN(c2cccnn2)CC1	ZINC000105799201	332254404	/nfs/dbraw/zinc/25/44/04/332254404.db2.gz	CTPBXFBPBPGKMG-AWEZNQCLSA-N	1	1	316.409	0.749	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N1CC[N@H+](C[C@@H](C)O)C[C@@H]1C	ZINC000563032769	333093882	/nfs/dbraw/zinc/09/38/82/333093882.db2.gz	YWWWCDIIRNXRHG-XGUBFFRZSA-N	1	1	311.426	0.674	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@H](C)C[NH+]1CCOCC1	ZINC000425471191	334918490	/nfs/dbraw/zinc/91/84/90/334918490.db2.gz	HNPODNGGRNEFGV-KKUMJFAQSA-N	1	1	311.426	0.845	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)C[C@H](OC)C2CC2)CC1	ZINC000582903175	337213329	/nfs/dbraw/zinc/21/33/29/337213329.db2.gz	SZFGQGQAVJCQFL-AWEZNQCLSA-N	1	1	302.440	0.981	10	30		DCEEMO
CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)C(C)(C)C#N)CC2)C1	ZINC000105818415	337386913	/nfs/dbraw/zinc/38/69/13/337386913.db2.gz	RGRVBKXWVHBONR-HNNXBMFYSA-N	1	1	322.453	0.790	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCC[N@H+](C)[C@@H](C)CC	ZINC000425882774	338018204	/nfs/dbraw/zinc/01/82/04/338018204.db2.gz	MILBGLBKBHHOCH-IHRRRGAJSA-N	1	1	311.426	0.540	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)c2cnc3n2CCC3)CC1	ZINC000547791814	341232899	/nfs/dbraw/zinc/23/28/99/341232899.db2.gz	AZDDYBVWSJSSPS-UHFFFAOYSA-N	1	1	310.423	0.758	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCC[N@@H+]1CCC[C@H](C)C1	ZINC000425873848	534586413	/nfs/dbraw/zinc/58/64/13/534586413.db2.gz	QMRHDGVFISZCIA-KKUMJFAQSA-N	1	1	323.437	0.542	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1C[C@@H]2CCCC[C@H]2C1	ZINC000261842485	526372640	/nfs/dbraw/zinc/37/26/40/526372640.db2.gz	WLGZMNWHLCGPDQ-HRCADAONSA-N	1	1	307.486	0.930	10	30		DCEEMO
C[NH+]=C(NC[C@H](C1CC1)N(C)C)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261835466	526376611	/nfs/dbraw/zinc/37/66/11/526376611.db2.gz	VYVRFFBWBVLEGD-RHSMWYFYSA-N	1	1	321.469	0.504	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)C(=O)Nc1ccc2c(c1)C[N@H+](C)C2	ZINC000183208429	527192462	/nfs/dbraw/zinc/19/24/62/527192462.db2.gz	KECLDMIAHVKVJW-CQSZACIVSA-N	1	1	303.362	0.624	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)C(=O)Nc1ccc2c(c1)C[N@@H+](C)C2	ZINC000183208429	527192466	/nfs/dbraw/zinc/19/24/66/527192466.db2.gz	KECLDMIAHVKVJW-CQSZACIVSA-N	1	1	303.362	0.624	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)CN1CC[N@@H+](C[C@@H](C)O)[C@@H](C)C1	ZINC000247212998	528693281	/nfs/dbraw/zinc/69/32/81/528693281.db2.gz	PYTMOEJSFHEKRK-QLFBSQMISA-N	1	1	310.442	0.381	10	30		DCEEMO
CCOCC[N@@H+]1CCN(CC(=O)N(CC)CCC#N)C[C@@H]1C	ZINC000247018893	528747748	/nfs/dbraw/zinc/74/77/48/528747748.db2.gz	CPRONVGMJQGPDB-HNNXBMFYSA-N	1	1	310.442	0.791	10	30		DCEEMO
CCOCC[N@H+]1CCN(CC(=O)N(CC)CCC#N)C[C@@H]1C	ZINC000247018893	528747754	/nfs/dbraw/zinc/74/77/54/528747754.db2.gz	CPRONVGMJQGPDB-HNNXBMFYSA-N	1	1	310.442	0.791	10	30		DCEEMO
CC[NH+]=C(NC[C@@H]1CN(C)CCO1)N[C@@H]1CN(C2CC2)C[C@H]1C	ZINC000261837359	528811616	/nfs/dbraw/zinc/81/16/16/528811616.db2.gz	WHFMDKQUVKHJHD-FVQBIDKESA-N	1	1	323.485	0.355	10	30		DCEEMO
O=C(NCCn1cncn1)N1CCC(C[NH+]2CCCC2)CC1	ZINC000328717727	546039421	/nfs/dbraw/zinc/03/94/21/546039421.db2.gz	FLZTZGRXTXXNQE-UHFFFAOYSA-N	1	1	306.414	1.000	10	30		DCEEMO
C[C@H]1CN(C(=O)C#Cc2ccc3c(c2)OCO3)CC[N@@H+]1CCO	ZINC000187260553	657809936	/nfs/dbraw/zinc/80/99/36/657809936.db2.gz	HDZMGXVAPNMBPA-ZDUSSCGKSA-N	1	1	316.357	0.292	10	30		DCEEMO
C[C@H]1CN(C(=O)C#Cc2ccc3c(c2)OCO3)CC[N@H+]1CCO	ZINC000187260553	657809947	/nfs/dbraw/zinc/80/99/47/657809947.db2.gz	HDZMGXVAPNMBPA-ZDUSSCGKSA-N	1	1	316.357	0.292	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](C[C@H](O)c2ccccc2C)CC1	ZINC000158710969	657956119	/nfs/dbraw/zinc/95/61/19/657956119.db2.gz	NGGHWWGHKHBCLB-KRWDZBQOSA-N	1	1	317.433	0.948	10	30		DCEEMO
C#CCSCCNC(=O)N1CC[N@@H+](C[C@@H](C)O)[C@H](CC)C1	ZINC000181816293	665673583	/nfs/dbraw/zinc/67/35/83/665673583.db2.gz	DVXXLLHFCQSTJQ-ZIAGYGMSSA-N	1	1	313.467	0.839	10	30		DCEEMO
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC[C@H](NC(=O)CCC)C1	ZINC000730282145	664676006	/nfs/dbraw/zinc/67/60/06/664676006.db2.gz	GZCIUKBWEWUPDH-GJZGRUSLSA-N	1	1	305.422	0.991	10	30		DCEEMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC[C@H](NC(=O)CCC)C1	ZINC000730282145	664676007	/nfs/dbraw/zinc/67/60/07/664676007.db2.gz	GZCIUKBWEWUPDH-GJZGRUSLSA-N	1	1	305.422	0.991	10	30		DCEEMO
C#CCOc1ccc(NC(=O)C(=O)N[C@H]2CCC[N@H+](C)C2)cc1	ZINC000731127535	664838477	/nfs/dbraw/zinc/83/84/77/664838477.db2.gz	GKROJLPCLGFGFV-AWEZNQCLSA-N	1	1	315.373	0.848	10	30		DCEEMO
C[N@H+]1CCC[C@@H](CNC(=O)N2CCN(C3CC3)[C@H](C#N)C2)C1	ZINC000732703924	664954024	/nfs/dbraw/zinc/95/40/24/664954024.db2.gz	NWAILFRWZMOYEP-DZGCQCFKSA-N	1	1	305.426	0.710	10	30		DCEEMO
N#C[C@@H]1CN(C(=O)N[C@@H]2CC[N@H+](C3CC3)C2)CCN1C1CC1	ZINC000734286119	666866649	/nfs/dbraw/zinc/86/66/49/666866649.db2.gz	ZOSTUYVWSUNUPW-IUODEOHRSA-N	1	1	303.410	0.605	10	30		DCEEMO
C=CCNC(=O)C[NH2+]CCS(=O)(=O)c1cccc(C#N)c1	ZINC000393854728	1157899790	/nfs/dbraw/zinc/89/97/90/1157899790.db2.gz	YUUYZHJWBLGFJM-UHFFFAOYSA-N	1	1	307.375	0.224	10	30		DCEEMO
COC1CCN(C(C)(C)CNC(=[NH2+])N2CCO[C@@H](C)C2)CC1	ZINC000262488279	238175517	/nfs/dbraw/zinc/17/55/17/238175517.db2.gz	UBNXUXBRFYFRNR-ZDUSSCGKSA-N	1	1	312.458	0.911	10	30		DCEEMO
C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1C[C@@H](C)[C@H](C(N)=O)C1	ZINC000408048854	533239568	/nfs/dbraw/zinc/23/95/68/533239568.db2.gz	RASDKXJGKDAAGI-FRRDWIJNSA-N	1	1	306.410	0.771	10	30		DCEEMO
C[C@@H](CC#N)N(C)S(=O)(=O)N(C)[C@@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000407976214	533395317	/nfs/dbraw/zinc/39/53/17/533395317.db2.gz	JXXQOACKDIYQAO-YNEHKIRRSA-N	1	1	302.444	0.880	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](C[C@@H](O)Cc2ccccc2)CC1	ZINC000027903979	395695406	/nfs/dbraw/zinc/69/54/06/395695406.db2.gz	GJOFUPMDPXGTBK-KRWDZBQOSA-N	1	1	317.433	0.510	10	30		DCEEMO
C[C@@H](C(=O)N(C)CCC#N)[N@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1	ZINC000246608780	395954247	/nfs/dbraw/zinc/95/42/47/395954247.db2.gz	XZBJHQWMHDLGQS-QLFBSQMISA-N	1	1	308.426	0.399	10	30		DCEEMO
CC(=O)N[C@H]1CCC[N@@H+](C[C@H](O)COc2ccc(C#N)cc2)C1	ZINC000076513044	396205493	/nfs/dbraw/zinc/20/54/93/396205493.db2.gz	YNUBHYVLVWHCNN-HOTGVXAUSA-N	1	1	317.389	0.898	10	30		DCEEMO
N#Cc1cc(NC(=O)C(=O)N2CC[N@H+]3CCC[C@@H]3C2)ccc1F	ZINC000177686079	396181442	/nfs/dbraw/zinc/18/14/42/396181442.db2.gz	VEBHYFPCESDYDO-CYBMUJFWSA-N	1	1	316.336	0.942	10	30		DCEEMO
C[C@H](C#N)CNC(=O)N1CCN(C[C@H]2CCCC[N@H+]2C)CC1	ZINC000182841529	396254882	/nfs/dbraw/zinc/25/48/82/396254882.db2.gz	PPSBRGWGHABEBP-HUUCEWRRSA-N	1	1	307.442	0.958	10	30		DCEEMO
N#Cc1ccc(N2CC[C@H]([N@H+]3C[C@H](O)C[C@@H]3CO)C2=O)cc1	ZINC000184718910	396302915	/nfs/dbraw/zinc/30/29/15/396302915.db2.gz	QDYXQDQFWWHQGR-KFWWJZLASA-N	1	1	301.346	0.091	10	30		DCEEMO
N#Cc1ccc(N2CC[C@H]([N@@H+]3C[C@H](O)C[C@@H]3CO)C2=O)cc1	ZINC000184718910	396302917	/nfs/dbraw/zinc/30/29/17/396302917.db2.gz	QDYXQDQFWWHQGR-KFWWJZLASA-N	1	1	301.346	0.091	10	30		DCEEMO
CC(C)[C@@H](CNC(=O)c1ccnc(C#N)c1)N1CC[NH+](C)CC1	ZINC000193249320	396446737	/nfs/dbraw/zinc/44/67/37/396446737.db2.gz	CHLCGHONVALUDX-MRXNPFEDSA-N	1	1	315.421	0.955	10	30		DCEEMO
C=C[C@](C)(O)C(=O)NCc1ccc(C[N@H+]2CC[C@@H](O)C2)cc1	ZINC000617696247	396776141	/nfs/dbraw/zinc/77/61/41/396776141.db2.gz	DZZNDQZBOLPDET-WBVHZDCISA-N	1	1	304.390	0.806	10	30		DCEEMO
C=C(C)[C@H](CO)[N@@H+](C)CC(=O)N1CCC[C@@H](C(=O)OCC)C1	ZINC000611237154	396841562	/nfs/dbraw/zinc/84/15/62/396841562.db2.gz	AEEGTPXAGCOBBS-KGLIPLIRSA-N	1	1	312.410	0.657	10	30		DCEEMO
C=C(C)[C@H](CO)[N@H+](C)CC(=O)N1CCC[C@@H](C(=O)OCC)C1	ZINC000611237154	396841565	/nfs/dbraw/zinc/84/15/65/396841565.db2.gz	AEEGTPXAGCOBBS-KGLIPLIRSA-N	1	1	312.410	0.657	10	30		DCEEMO
C=CC[C@@H]1CC[N@@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1	ZINC000625701858	396983030	/nfs/dbraw/zinc/98/30/30/396983030.db2.gz	LUAJQVSEHYBGPB-SNVBAGLBSA-N	1	1	303.366	0.358	10	30		DCEEMO
C=CC[C@@H]1CC[N@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1	ZINC000625701858	396983035	/nfs/dbraw/zinc/98/30/35/396983035.db2.gz	LUAJQVSEHYBGPB-SNVBAGLBSA-N	1	1	303.366	0.358	10	30		DCEEMO
C[C@H](C(=O)NC[C@@H]1CCCC[N@H+]1C1CC1)n1cnc(C#N)n1	ZINC000619617294	397160833	/nfs/dbraw/zinc/16/08/33/397160833.db2.gz	RFFFJJUQPAJVIT-YPMHNXCESA-N	1	1	302.382	0.844	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H](c2ccncn2)C1	ZINC000603833585	397623114	/nfs/dbraw/zinc/62/31/14/397623114.db2.gz	VWBDHWGDIJZBOT-LBPRGKRZSA-N	1	1	303.366	0.668	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H](c2ccncn2)C1	ZINC000603833585	397623116	/nfs/dbraw/zinc/62/31/16/397623116.db2.gz	VWBDHWGDIJZBOT-LBPRGKRZSA-N	1	1	303.366	0.668	10	30		DCEEMO
CC[N@@H+]1CCO[C@@H](C(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1	ZINC000130667323	158295791	/nfs/dbraw/zinc/29/57/91/158295791.db2.gz	MBQHCLKDSNIBQE-MRXNPFEDSA-N	1	1	315.373	0.869	10	30		DCEEMO
CC[N@H+]1CCO[C@@H](C(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1	ZINC000130667323	158295793	/nfs/dbraw/zinc/29/57/93/158295793.db2.gz	MBQHCLKDSNIBQE-MRXNPFEDSA-N	1	1	315.373	0.869	10	30		DCEEMO
CN(CCC#N)C(=O)CC[N@H+]1CCCN(c2cccnn2)CC1	ZINC000092796265	415542736	/nfs/dbraw/zinc/54/27/36/415542736.db2.gz	NIVFCRGAKFWBTP-UHFFFAOYSA-N	1	1	316.409	0.751	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)NC[C@@H](C)C[NH+]1CCOCC1	ZINC000285951747	415622888	/nfs/dbraw/zinc/62/28/88/415622888.db2.gz	QFDFJVRPHIGRKS-CQSZACIVSA-N	1	1	311.426	0.496	10	30		DCEEMO
C[C@@H](Cn1cncn1)NC([O-])=[NH+]CC[N@@H+]1CCOC(C)(C)C1	ZINC000328760987	416131349	/nfs/dbraw/zinc/13/13/49/416131349.db2.gz	XYEZCIYLBXDWOP-LBPRGKRZSA-N	1	1	310.402	0.281	10	30		DCEEMO
C[C@@H](Cn1cncn1)NC([O-])=[NH+]CC[N@H+]1CCOC(C)(C)C1	ZINC000328760987	416131352	/nfs/dbraw/zinc/13/13/52/416131352.db2.gz	XYEZCIYLBXDWOP-LBPRGKRZSA-N	1	1	310.402	0.281	10	30		DCEEMO
C[C@@H]1CN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[C@@H]1[NH+](C)C	ZINC000329392954	416167602	/nfs/dbraw/zinc/16/76/02/416167602.db2.gz	UJCLCOIWKAWIQP-MROQNXINSA-N	1	1	308.386	0.014	10	30		DCEEMO
CC(C)[N@H+]1C[C@@H](C)[C@H](NC(=O)NCCN2CCNC(=O)C2)C1	ZINC000329301934	416162508	/nfs/dbraw/zinc/16/25/08/416162508.db2.gz	NFXKHCPKMCKBEX-CHWSQXEVSA-N	1	1	311.430	0.491	10	30		DCEEMO
C=CC[C@@H](CO)CNC(=O)C1CC[NH+](Cc2nccn2C)CC1	ZINC000342179281	416290096	/nfs/dbraw/zinc/29/00/96/416290096.db2.gz	LIJFJWJZBSJZHB-CQSZACIVSA-N	1	1	320.437	0.933	10	30		DCEEMO
C=CCN(CC=C)C(=O)CN1CC[N@@H+](C[C@H](C)O)[C@H](CC)C1	ZINC000247392391	416332812	/nfs/dbraw/zinc/33/28/12/416332812.db2.gz	XGJVQLXDHUJJTO-JKSUJKDBSA-N	1	1	309.454	0.964	10	30		DCEEMO
CO[C@H]1C[C@@H](C(=O)NCc2ccc(OCC#N)cc2)[N@@H+](C)C1	ZINC000583618981	416478519	/nfs/dbraw/zinc/47/85/19/416478519.db2.gz	PKMCNJBFIMPHNF-GJZGRUSLSA-N	1	1	303.362	0.924	10	30		DCEEMO
C[C@@H](CC#N)N(C)S(=O)(=O)N(C)[C@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000407976213	417129694	/nfs/dbraw/zinc/12/96/94/417129694.db2.gz	JXXQOACKDIYQAO-XQQFMLRXSA-N	1	1	302.444	0.880	10	30		DCEEMO
C[C@@H](O)C[N@H+]1CCN(c2ccc([N+](=O)[O-])c(C#N)n2)[C@@H](C)C1	ZINC000302812083	274271376	/nfs/dbraw/zinc/27/13/76/274271376.db2.gz	HGOAXJGZDSRLRQ-WDEREUQCSA-N	1	1	305.338	0.753	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)N[C@@H]1CCCC[C@H]1[NH+]1CCOCC1	ZINC000363775437	276909959	/nfs/dbraw/zinc/90/99/59/276909959.db2.gz	GVITWTQYIPVOTD-RBSFLKMASA-N	1	1	311.426	0.866	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1C[N@@H+](C2CC2)C[C@H]1C	ZINC000425891711	338018342	/nfs/dbraw/zinc/01/83/42/338018342.db2.gz	PQKCEOIQCKIYHN-DHMWGJHJSA-N	1	1	321.421	0.293	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@H](C)N1CC[N@H+](C[C@H](C)O)[C@@H](C)C1	ZINC000247088076	527633186	/nfs/dbraw/zinc/63/31/86/527633186.db2.gz	HKNUTQUQEKDJOE-JYJNAYRXSA-N	1	1	309.454	0.962	10	30		DCEEMO
CCN(CCC#N)C(=O)C[N@@H+]1C[C@H](N2CCOCC2)[C@@H](C)C1	ZINC000246584636	528362368	/nfs/dbraw/zinc/36/23/68/528362368.db2.gz	WJQXQVCZLIKJIT-GJZGRUSLSA-N	1	1	308.426	0.401	10	30		DCEEMO
C[C@@H]1CN(C(=O)Cc2cccc(OCC#N)c2)CC[N@@H+]1CCO	ZINC000188796137	670049264	/nfs/dbraw/zinc/04/92/64/670049264.db2.gz	SGKCEGIXHDMUJC-CQSZACIVSA-N	1	1	317.389	0.656	10	30		DCEEMO
C[C@@H]1CN(C(=O)Cc2cccc(OCC#N)c2)CC[N@H+]1CCO	ZINC000188796137	670049271	/nfs/dbraw/zinc/04/92/71/670049271.db2.gz	SGKCEGIXHDMUJC-CQSZACIVSA-N	1	1	317.389	0.656	10	30		DCEEMO
CC[C@@H]1CN([C@H](C)C(=O)N(C)CCC#N)CC[N@H+]1C[C@H](C)O	ZINC000247248828	529401122	/nfs/dbraw/zinc/40/11/22/529401122.db2.gz	TUNQHENOMZXICW-RRFJBIMHSA-N	1	1	310.442	0.524	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1C[C@H]2CCC[N@H+]2C[C@@H]1C	ZINC000363624664	285049901	/nfs/dbraw/zinc/04/99/01/285049901.db2.gz	JRJJYQRKDOMPRB-HZSPNIEDSA-N	1	1	314.455	0.881	10	30		DCEEMO
CS(=O)(=O)N1CCC[C@@H](C[N@@H+]2CCCC[C@@H]2/C(N)=N/O)C1	ZINC000093697484	395739188	/nfs/dbraw/zinc/73/91/88/395739188.db2.gz	NFTSGNYPHSLCLK-NWDGAFQWSA-N	1	1	318.443	0.259	10	30		DCEEMO
CS(=O)(=O)N1CCC[C@@H](C[N@H+]2CCCC[C@@H]2/C(N)=N/O)C1	ZINC000093697484	395739189	/nfs/dbraw/zinc/73/91/89/395739189.db2.gz	NFTSGNYPHSLCLK-NWDGAFQWSA-N	1	1	318.443	0.259	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)CN1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1	ZINC000105824304	395780872	/nfs/dbraw/zinc/78/08/72/395780872.db2.gz	PYTMOEJSFHEKRK-RBSFLKMASA-N	1	1	310.442	0.381	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@H+](CCOc2ccc(C#N)cc2)C1	ZINC000116891158	395848779	/nfs/dbraw/zinc/84/87/79/395848779.db2.gz	WJOOOKDXPOBLRL-ZDUSSCGKSA-N	1	1	309.391	0.561	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@@H+](CCOc2ccc(C#N)cc2)C1	ZINC000116891158	395848783	/nfs/dbraw/zinc/84/87/83/395848783.db2.gz	WJOOOKDXPOBLRL-ZDUSSCGKSA-N	1	1	309.391	0.561	10	30		DCEEMO
CCOCC[N@@H+]1CCN(CCC(=O)N(C)CCC#N)C[C@H]1C	ZINC000245731479	395935448	/nfs/dbraw/zinc/93/54/48/395935448.db2.gz	TXMKPVIRIQWUBS-OAHLLOKOSA-N	1	1	310.442	0.791	10	30		DCEEMO
CCOCC[N@H+]1CCN(CCC(=O)N(C)CCC#N)C[C@H]1C	ZINC000245731479	395935449	/nfs/dbraw/zinc/93/54/49/395935449.db2.gz	TXMKPVIRIQWUBS-OAHLLOKOSA-N	1	1	310.442	0.791	10	30		DCEEMO
CC(=O)N[C@@H]1CCC[N@@H+](C[C@@H](O)COc2ccc(C#N)cc2)C1	ZINC000249743012	396012212	/nfs/dbraw/zinc/01/22/12/396012212.db2.gz	YNUBHYVLVWHCNN-HZPDHXFCSA-N	1	1	317.389	0.898	10	30		DCEEMO
CC[N@@H+]1CCO[C@@H](CN2CCN(c3cnccc3C#N)CC2)C1	ZINC000371466436	396467245	/nfs/dbraw/zinc/46/72/45/396467245.db2.gz	ORENHLUSANKFIL-MRXNPFEDSA-N	1	1	315.421	0.796	10	30		DCEEMO
CC[N@H+]1CCO[C@@H](CN2CCN(c3cnccc3C#N)CC2)C1	ZINC000371466436	396467248	/nfs/dbraw/zinc/46/72/48/396467248.db2.gz	ORENHLUSANKFIL-MRXNPFEDSA-N	1	1	315.421	0.796	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@H](Cn2ccnn2)C1	ZINC000595603935	396637417	/nfs/dbraw/zinc/63/74/17/396637417.db2.gz	ACYLZHRXQFDYLJ-RYUDHWBXSA-N	1	1	306.370	0.000	10	30		DCEEMO
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C[N@@H+](CCCO)CC(=O)Nc1c(C#N)cnn1-c1ccccc1	ZINC000440959471	416655910	/nfs/dbraw/zinc/65/59/10/416655910.db2.gz	LTMBRELMPGRUGR-UHFFFAOYSA-N	1	1	313.361	0.997	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC1CC[NH+](CCN(C)C)CC1	ZINC000425653161	416717432	/nfs/dbraw/zinc/71/74/32/416717432.db2.gz	OQZVIPDKFWDNFZ-HOCLYGCPSA-N	1	1	324.469	0.903	10	30		DCEEMO
C=CCCn1cc(C(=O)N2CC(C[NH+]3CCOCC3)C2)nn1	ZINC000615148864	416774509	/nfs/dbraw/zinc/77/45/09/416774509.db2.gz	SRQQELNJEHQZSV-UHFFFAOYSA-N	1	1	305.382	0.258	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)c2c[nH]c(=O)s2)CC1	ZINC000631908973	416790280	/nfs/dbraw/zinc/79/02/80/416790280.db2.gz	JXIWYCCCTPQZIN-UHFFFAOYSA-N	1	1	303.409	0.777	10	30		DCEEMO
C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@@H]2CC[N@@H+](C)C[C@H]21	ZINC000374537553	298276716	/nfs/dbraw/zinc/27/67/16/298276716.db2.gz	MSGIGRSZBMLNHT-FRRDWIJNSA-N	1	1	300.428	0.491	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N[C@@H]1CCC[N@H+](CCCO)C1	ZINC000425881362	334228163	/nfs/dbraw/zinc/22/81/63/334228163.db2.gz	SWMWBQBTOIOVRJ-ZNMIVQPWSA-N	1	1	311.426	0.724	10	30		DCEEMO
C=C(C)CC[NH+]1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000351846066	336073199	/nfs/dbraw/zinc/07/31/99/336073199.db2.gz	ZMRAIVPYBKCXST-UHFFFAOYSA-N	1	1	316.471	0.062	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1CC[N@H+]2CCC[C@@H]2C1	ZINC000425869197	338018010	/nfs/dbraw/zinc/01/80/10/338018010.db2.gz	JKZDBLCPRBBTLF-XQLPTFJDSA-N	1	1	321.421	0.437	10	30		DCEEMO
C#CCC(CC#C)C(=O)N[C@H]1CC[N@@H+](CCN2CCOCC2)C1	ZINC000376657895	526674824	/nfs/dbraw/zinc/67/48/24/526674824.db2.gz	WOZACJLLACOVSM-KRWDZBQOSA-N	1	1	317.433	0.172	10	30		DCEEMO
C#CCC[NH+]1CCN(CC(=O)N2CCO[C@@H]3CCCC[C@H]32)CC1	ZINC000127288953	668761196	/nfs/dbraw/zinc/76/11/96/668761196.db2.gz	WRUSMFSDJARYAS-IAGOWNOFSA-N	1	1	319.449	0.797	10	30		DCEEMO
N#Cc1ccc(N2CCC[C@H]([N@H+]3C[C@H](O)C[C@@H]3CO)C2=O)cc1	ZINC000184741407	283159251	/nfs/dbraw/zinc/15/92/51/283159251.db2.gz	SIAXJLBRHJOLCZ-OAGGEKHMSA-N	1	1	315.373	0.481	10	30		DCEEMO
N#Cc1ccc(N2CCC[C@H]([N@@H+]3C[C@H](O)C[C@@H]3CO)C2=O)cc1	ZINC000184741407	283159252	/nfs/dbraw/zinc/15/92/52/283159252.db2.gz	SIAXJLBRHJOLCZ-OAGGEKHMSA-N	1	1	315.373	0.481	10	30		DCEEMO
N#Cc1ccc(N2CC[C@H]([N@H+]3C[C@@H](O)C[C@@H]3CO)C2=O)cc1	ZINC000249352102	396006169	/nfs/dbraw/zinc/00/61/69/396006169.db2.gz	QDYXQDQFWWHQGR-ILXRZTDVSA-N	1	1	301.346	0.091	10	30		DCEEMO
N#Cc1ccc(N2CC[C@H]([N@@H+]3C[C@@H](O)C[C@@H]3CO)C2=O)cc1	ZINC000249352102	396006173	/nfs/dbraw/zinc/00/61/73/396006173.db2.gz	QDYXQDQFWWHQGR-ILXRZTDVSA-N	1	1	301.346	0.091	10	30		DCEEMO
C[C@@H](C#N)CNC(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1	ZINC000182869276	396256138	/nfs/dbraw/zinc/25/61/38/396256138.db2.gz	CCYZIWOHPCEOKX-ZDUSSCGKSA-N	1	1	304.398	0.797	10	30		DCEEMO
C[C@@H](C#N)CNC(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1	ZINC000182869276	396256140	/nfs/dbraw/zinc/25/61/40/396256140.db2.gz	CCYZIWOHPCEOKX-ZDUSSCGKSA-N	1	1	304.398	0.797	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)NCCCCN1CC[NH+](CC)CC1	ZINC000183068727	396260008	/nfs/dbraw/zinc/26/00/08/396260008.db2.gz	HCBXRCOPNWDLNT-OAHLLOKOSA-N	1	1	312.458	0.640	10	30		DCEEMO
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@@H+]1C[C@H](O)C[C@@H]1CO	ZINC000184718821	396302933	/nfs/dbraw/zinc/30/29/33/396302933.db2.gz	SCNSLWDVMCNWFP-OASPWFOLSA-N	1	1	323.780	0.966	10	30		DCEEMO
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@H+]1C[C@H](O)C[C@@H]1CO	ZINC000184718821	396302935	/nfs/dbraw/zinc/30/29/35/396302935.db2.gz	SCNSLWDVMCNWFP-OASPWFOLSA-N	1	1	323.780	0.966	10	30		DCEEMO
CC[NH+]1CCN(C[C@@H](C)CNC(=O)c2ccnc(C#N)c2)CC1	ZINC000193251672	396446891	/nfs/dbraw/zinc/44/68/91/396446891.db2.gz	UKDRUNBQTIPASO-AWEZNQCLSA-N	1	1	315.421	0.957	10	30		DCEEMO
CC[NH+]1CCN(C[C@H](C)CNC(=O)c2ccnc(C#N)c2)CC1	ZINC000193251684	396446918	/nfs/dbraw/zinc/44/69/18/396446918.db2.gz	UKDRUNBQTIPASO-CQSZACIVSA-N	1	1	315.421	0.957	10	30		DCEEMO
Cc1ccc(N(C)C[C@@H](O)C[NH+]2CCN(C)CC2)nc1C#N	ZINC000302652047	396722411	/nfs/dbraw/zinc/72/24/11/396722411.db2.gz	NGCUNLSTYQYTLD-CQSZACIVSA-N	1	1	303.410	0.306	10	30		DCEEMO
N#CCc1ccc(OC[C@@H](O)C[N@@H+]2CC[C@H](NC(N)=O)C2)cc1	ZINC000611194945	396832347	/nfs/dbraw/zinc/83/23/47/396832347.db2.gz	RTHJWHXKDVWTJS-KBPBESRZSA-N	1	1	318.377	0.235	10	30		DCEEMO
C=CC[C@@H]1CC[N@H+](CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)C1	ZINC000625705129	396982139	/nfs/dbraw/zinc/98/21/39/396982139.db2.gz	SDZHYLKKPCEPCI-SNVBAGLBSA-N	1	1	318.377	0.947	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[NH+]([C@H](CC)CO)CC1	ZINC000612679119	397120375	/nfs/dbraw/zinc/12/03/75/397120375.db2.gz	NECRYMDSPNTKPE-CABCVRRESA-N	1	1	311.426	0.372	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N[C@H](C)CCN1CC[NH+](C)CC1	ZINC000613602299	397286384	/nfs/dbraw/zinc/28/63/84/397286384.db2.gz	IBWWNLIOADMZRV-GDBMZVCRSA-N	1	1	324.469	0.600	10	30		DCEEMO
C[C@@H](O)CN1CCN(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)CC1	ZINC000329563094	287087295	/nfs/dbraw/zinc/08/72/95/287087295.db2.gz	RXHZHJMZAGVAHO-WZYMTQMTSA-N	1	1	324.469	0.914	10	30		DCEEMO
C=C(C)C[N@H+](Cc1ccc(CO)o1)C[C@@H](O)CN1CCOCC1	ZINC000352801088	415328000	/nfs/dbraw/zinc/32/80/00/415328000.db2.gz	QSBZGSVMYNCJCB-HNNXBMFYSA-N	1	1	324.421	0.843	10	30		DCEEMO
C[C@@H](C(=O)N(C)CCC#N)N1CCC([N@H+]2CCO[C@H](C)C2)CC1	ZINC000079491090	415474879	/nfs/dbraw/zinc/47/48/79/415474879.db2.gz	WHDXHFMEQDSPOI-CABCVRRESA-N	1	1	322.453	0.932	10	30		DCEEMO
C[C@@H](C(=O)N(C)CCC#N)[NH+]1CCC(N2CCO[C@H](C)C2)CC1	ZINC000079491090	415474882	/nfs/dbraw/zinc/47/48/82/415474882.db2.gz	WHDXHFMEQDSPOI-CABCVRRESA-N	1	1	322.453	0.932	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2CC[C@H]3OCC[N@H+](C)[C@@H]3C2)nc1	ZINC000285022388	415604879	/nfs/dbraw/zinc/60/48/79/415604879.db2.gz	MXACNIVMGLKZAI-HUUCEWRRSA-N	1	1	316.405	0.907	10	30		DCEEMO
Cn1cc([C@H]2CC[N@H+](CC(=O)N(CCC#N)CCC#N)C2)cn1	ZINC000116322478	415727355	/nfs/dbraw/zinc/72/73/55/415727355.db2.gz	HIQBZHOPXQTLMY-AWEZNQCLSA-N	1	1	314.393	0.865	10	30		DCEEMO
Cn1cc([C@H]2CC[N@@H+](CC(=O)N(CCC#N)CCC#N)C2)cn1	ZINC000116322478	415727358	/nfs/dbraw/zinc/72/73/58/415727358.db2.gz	HIQBZHOPXQTLMY-AWEZNQCLSA-N	1	1	314.393	0.865	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)c1c(C)nn(C)c1-n1cc[nH+]c1C	ZINC000343790901	415731664	/nfs/dbraw/zinc/73/16/64/415731664.db2.gz	CZSXFKXZJMPGEP-GFCCVEGCSA-N	1	1	303.366	0.889	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1C[C@H](N2CCOCC2)[C@@H](C)C1	ZINC000177216751	416142511	/nfs/dbraw/zinc/14/25/11/416142511.db2.gz	CWOHDQYPTVDCTI-IHRRRGAJSA-N	1	1	324.425	0.039	10	30		DCEEMO
C=CCN1CC[C@@H]([N@@H+]2C[C@H](C(N)=O)[C@@H](c3cnn(C)c3)C2)C1=O	ZINC000329121243	416150790	/nfs/dbraw/zinc/15/07/90/416150790.db2.gz	KLNFKNBJYORPEV-HZSPNIEDSA-N	1	1	317.393	0.758	10	30		DCEEMO
[O-]C(=[NH+][C@H]1CCn2cc[nH+]c2C1)N1CCC[C@H]1Cn1ccnn1	ZINC000329189309	416155055	/nfs/dbraw/zinc/15/50/55/416155055.db2.gz	PPZHEGGGDNVFOX-STQMWFEESA-N	1	1	315.381	0.868	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(c2ccnn2C)CC1	ZINC000195504558	416326588	/nfs/dbraw/zinc/32/65/88/416326588.db2.gz	KTHAMIWUOCBNKI-GFCCVEGCSA-N	1	1	319.409	1.000	10	30		DCEEMO
C=CCC[C@@H](CO)NC(=O)NC1CCC([NH+]2CCNCC2)CC1	ZINC000418664007	416388605	/nfs/dbraw/zinc/38/86/05/416388605.db2.gz	AJYVZQDXWAEKRM-PCKAHOCUSA-N	1	1	324.469	0.829	10	30		DCEEMO
C[C@@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)N1CCN(C2CC2)[C@@H](C#N)C1	ZINC000365945414	416612209	/nfs/dbraw/zinc/61/22/09/416612209.db2.gz	HWGQQKIBIQOVGQ-KCXAZCMYSA-N	1	1	317.437	0.851	10	30		DCEEMO
C[C@@H]1C[C@@H](NC(=O)N2CCN(C3CC3)[C@H](C#N)C2)C[N@H+]1C1CC1	ZINC000371886312	416924132	/nfs/dbraw/zinc/92/41/32/416924132.db2.gz	RUYJXPGWYVANSU-XJKCOSOUSA-N	1	1	317.437	0.993	10	30		DCEEMO
N#C[C@H]1CN(C(=O)NC[C@H]2CC[N@H+](C3CC3)C2)CCN1C1CC1	ZINC000377677767	417063478	/nfs/dbraw/zinc/06/34/78/417063478.db2.gz	RZABFEAWNVBTEN-CJNGLKHVSA-N	1	1	317.437	0.852	10	30		DCEEMO
C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1CC(=O)NC1(C#N)CCCCC1	ZINC000408060904	417138507	/nfs/dbraw/zinc/13/85/07/417138507.db2.gz	KEYRRTWWERBHQV-CHWSQXEVSA-N	1	1	306.410	0.915	10	30		DCEEMO
CC[N@H+]1CC[C@H]2OCCN(C(=O)c3cnccc3C#N)[C@H]2C1	ZINC000329510452	276235201	/nfs/dbraw/zinc/23/52/01/276235201.db2.gz	BSNRVQJPMGUBHI-LSDHHAIUSA-N	1	1	300.362	0.888	10	30		DCEEMO
C[C@H](C(=O)N1CCN(C2CC2)[C@@H](C#N)C1)[NH+]1CCSCC1	ZINC000366712558	279198480	/nfs/dbraw/zinc/19/84/80/279198480.db2.gz	YFORWAVDKKAHJO-OCCSQVGLSA-N	1	1	308.451	0.622	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@@H]2CC[N@@H+](C)C[C@H]21	ZINC000369121594	289238291	/nfs/dbraw/zinc/23/82/91/289238291.db2.gz	HOSXIMRXHBKBTG-FRRDWIJNSA-N	1	1	300.428	0.349	10	30		DCEEMO
COc1ncc(NC(=O)N2CC[NH+](C3CC3)CC2)cc1C(N)=O	ZINC000329939878	336097573	/nfs/dbraw/zinc/09/75/73/336097573.db2.gz	BGGXSVWRBLDVRS-UHFFFAOYSA-N	1	1	319.365	0.515	10	30		DCEEMO
C[NH+]1CCN(C(=O)Cn2cc(NC(=O)C3(O)CCC3)cn2)CC1	ZINC000330018573	336106140	/nfs/dbraw/zinc/10/61/40/336106140.db2.gz	SZOQUVRULPZHJY-UHFFFAOYSA-N	1	1	321.381	0.160	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCc2cccc(C)n2)CC1	ZINC000583869353	337362509	/nfs/dbraw/zinc/36/25/09/337362509.db2.gz	KKLFGBUOTUPXGA-UHFFFAOYSA-N	1	1	302.422	0.852	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1C[N@@H+](C2CC2)C[C@@H]1C	ZINC000425891848	338018571	/nfs/dbraw/zinc/01/85/71/338018571.db2.gz	PQKCEOIQCKIYHN-VIRABCJISA-N	1	1	321.421	0.293	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@@H]1CC[N@H+](C)C[C@H]1C	ZINC000425906987	338018811	/nfs/dbraw/zinc/01/88/11/338018811.db2.gz	ASEXXBDPWNPBMQ-BARDWOONSA-N	1	1	323.437	0.492	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[NH2+][C@](C)(CO)c1cccc(O)c1	ZINC000451042559	338719065	/nfs/dbraw/zinc/71/90/65/338719065.db2.gz	WDALGSWYDXKBPD-OAHLLOKOSA-N	1	1	307.350	0.201	10	30		DCEEMO
C=CCNC(=O)C[NH+]1CCC(CC(=O)N2CCN(C)CC2)CC1	ZINC000365145137	526527497	/nfs/dbraw/zinc/52/74/97/526527497.db2.gz	QVXNNAFNXRIUJT-UHFFFAOYSA-N	1	1	322.453	0.165	10	30		DCEEMO
C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](C(=O)N2CCOCC2)C1	ZINC000253374569	526624559	/nfs/dbraw/zinc/62/45/59/526624559.db2.gz	MUAFPQIWWWIVRK-ZIAGYGMSSA-N	1	1	309.410	0.248	10	30		DCEEMO
CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+](C)CC2(CO)CC2)CC1	ZINC000186795136	528336037	/nfs/dbraw/zinc/33/60/37/528336037.db2.gz	VWQYPEVXZXXDJC-OAHLLOKOSA-N	1	1	322.453	0.383	10	30		DCEEMO
CN(C)C(=O)C[C@]1(O)CCC[N@@H+](Cc2cc(C#N)n(C)c2)C1	ZINC000886097016	667732416	/nfs/dbraw/zinc/73/24/16/667732416.db2.gz	RFRGNSKTIPHJSX-MRXNPFEDSA-N	1	1	304.394	0.702	10	30		DCEEMO
C#CCCCS(=O)(=O)N[C@H]1CCC[N@@H+]2CCSC[C@@H]12	ZINC000720406015	685313164	/nfs/dbraw/zinc/31/31/64/685313164.db2.gz	VATQHXGUIHMSKR-STQMWFEESA-N	1	1	302.465	0.899	10	30		DCEEMO
C#CCCCS(=O)(=O)N[C@H]1CCC[N@H+]2CCSC[C@@H]12	ZINC000720406015	685313172	/nfs/dbraw/zinc/31/31/72/685313172.db2.gz	VATQHXGUIHMSKR-STQMWFEESA-N	1	1	302.465	0.899	10	30		DCEEMO
C[C@H](C(=O)N(C)CCC#N)N1CCC([N@H+]2CCO[C@H](C)C2)CC1	ZINC000249692646	238163479	/nfs/dbraw/zinc/16/34/79/238163479.db2.gz	WHDXHFMEQDSPOI-HUUCEWRRSA-N	1	1	322.453	0.932	10	30		DCEEMO
C[C@H](C(=O)N(C)CCC#N)[NH+]1CCC(N2CCO[C@H](C)C2)CC1	ZINC000249692646	238163480	/nfs/dbraw/zinc/16/34/80/238163480.db2.gz	WHDXHFMEQDSPOI-HUUCEWRRSA-N	1	1	322.453	0.932	10	30		DCEEMO
C[C@H](Oc1ccccc1C#N)C(=O)N1CC[N@H+](CCO)[C@@H](C)C1	ZINC000250121101	396013900	/nfs/dbraw/zinc/01/39/00/396013900.db2.gz	VITBLKAXMVCBEV-KBPBESRZSA-N	1	1	317.389	0.851	10	30		DCEEMO
C[C@H](Oc1ccccc1C#N)C(=O)N1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000250121101	396013901	/nfs/dbraw/zinc/01/39/01/396013901.db2.gz	VITBLKAXMVCBEV-KBPBESRZSA-N	1	1	317.389	0.851	10	30		DCEEMO
N#Cc1ccc(C(=O)NCC(=O)N2CC[N@H+]3CCC[C@H]3C2)cc1	ZINC000171117188	396107043	/nfs/dbraw/zinc/10/70/43/396107043.db2.gz	BEGKLXZDKDKOCB-HNNXBMFYSA-N	1	1	312.373	0.595	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCC[C@H](n2cncn2)C1	ZINC000171618803	396120925	/nfs/dbraw/zinc/12/09/25/396120925.db2.gz	PVANWFYJOFUYSG-RYUDHWBXSA-N	1	1	306.370	0.315	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCC[C@H](n2cncn2)C1	ZINC000171618803	396120927	/nfs/dbraw/zinc/12/09/27/396120927.db2.gz	PVANWFYJOFUYSG-RYUDHWBXSA-N	1	1	306.370	0.315	10	30		DCEEMO
Cc1cc(C#N)nc(N2CCN([C@@H]3CCC[N@H+](C)C3)CC2)n1	ZINC000376170182	396887654	/nfs/dbraw/zinc/88/76/54/396887654.db2.gz	BMMNZQUKVGLGAP-OAHLLOKOSA-N	1	1	300.410	0.873	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC([N@H+]2CC[C@H](O)C2)CC1	ZINC000620474581	397275956	/nfs/dbraw/zinc/27/59/56/397275956.db2.gz	HHPUNLRFFFYASG-HOTGVXAUSA-N	1	1	323.437	0.515	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[N@H+](CCO)C(C)(C)C1	ZINC000613775952	397320127	/nfs/dbraw/zinc/32/01/27/397320127.db2.gz	BVPDUGDQWRPOEE-AWEZNQCLSA-N	1	1	311.426	0.372	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	ZINC000613775952	397320129	/nfs/dbraw/zinc/32/01/29/397320129.db2.gz	BVPDUGDQWRPOEE-AWEZNQCLSA-N	1	1	311.426	0.372	10	30		DCEEMO
C=CCC1(C(=O)NC[C@@H]2C[N@H+]3CCN2CCC3)CCOCC1	ZINC000614512775	397458000	/nfs/dbraw/zinc/45/80/00/397458000.db2.gz	CGIUGPCLNKPPQT-OAHLLOKOSA-N	1	1	307.438	0.865	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@H](C(=O)OC(C)(C)C)C1	ZINC000495088353	397534393	/nfs/dbraw/zinc/53/43/93/397534393.db2.gz	VERWHWFZVPCBTR-LLVKDONJSA-N	1	1	311.382	0.662	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@@H](C(=O)OC(C)(C)C)C1	ZINC000495088353	397534398	/nfs/dbraw/zinc/53/43/98/397534398.db2.gz	VERWHWFZVPCBTR-LLVKDONJSA-N	1	1	311.382	0.662	10	30		DCEEMO
C[C@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CC[N@H+]1CCO	ZINC000249550359	287113678	/nfs/dbraw/zinc/11/36/78/287113678.db2.gz	HSWACPUCOKEXMD-GOEBONIOSA-N	1	1	319.405	0.296	10	30		DCEEMO
C[C@H]1C[N@H+](C[C@@H](O)COc2ccc(C#N)cc2)CCN1CCO	ZINC000249550359	287113681	/nfs/dbraw/zinc/11/36/81/287113681.db2.gz	HSWACPUCOKEXMD-GOEBONIOSA-N	1	1	319.405	0.296	10	30		DCEEMO
C[C@H]1C[N@@H+](C[C@@H](O)COc2ccc(C#N)cc2)CCN1CCO	ZINC000249550359	287113684	/nfs/dbraw/zinc/11/36/84/287113684.db2.gz	HSWACPUCOKEXMD-GOEBONIOSA-N	1	1	319.405	0.296	10	30		DCEEMO
C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(C#N)cc3)[C@@H]2C1	ZINC000285098371	415606953	/nfs/dbraw/zinc/60/69/53/415606953.db2.gz	PXRKPGIBUHHNOW-HUUCEWRRSA-N	1	1	321.402	0.652	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(C#N)cc3)[C@@H]2C1	ZINC000285098371	415606962	/nfs/dbraw/zinc/60/69/62/415606962.db2.gz	PXRKPGIBUHHNOW-HUUCEWRRSA-N	1	1	321.402	0.652	10	30		DCEEMO
C[N@H+]1CCCC[C@@H]1CN1CCN(C(=O)CSCC#N)CC1	ZINC000107282740	415663136	/nfs/dbraw/zinc/66/31/36/415663136.db2.gz	HKJKHAVCBMJCKM-CQSZACIVSA-N	1	1	310.467	0.872	10	30		DCEEMO
CN(CCC#N)C(=O)CC[N@H+]1CCC[C@H](Cn2cncn2)C1	ZINC000131612668	415928871	/nfs/dbraw/zinc/92/88/71/415928871.db2.gz	GKYYSIIHYWCEJM-AWEZNQCLSA-N	1	1	304.398	0.752	10	30		DCEEMO
CN(CCC#N)C(=O)CC[N@H+]1CCO[C@@H](Cn2cccn2)C1	ZINC000131524563	415928894	/nfs/dbraw/zinc/92/88/94/415928894.db2.gz	JQAMWRCMOFXAMR-CQSZACIVSA-N	1	1	305.382	0.346	10	30		DCEEMO
CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000177241288	416141505	/nfs/dbraw/zinc/14/15/05/416141505.db2.gz	RWYVBTACQHKRLO-VYDXJSESSA-N	1	1	322.453	0.693	10	30		DCEEMO
CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000177241288	416141509	/nfs/dbraw/zinc/14/15/09/416141509.db2.gz	RWYVBTACQHKRLO-VYDXJSESSA-N	1	1	322.453	0.693	10	30		DCEEMO
C[NH+](C)[C@H]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329248859	416157627	/nfs/dbraw/zinc/15/76/27/416157627.db2.gz	AMJTTYWVZGVDBT-RWMBFGLXSA-N	1	1	308.386	0.158	10	30		DCEEMO
C[NH+](C)[C@@H]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329248857	416157948	/nfs/dbraw/zinc/15/79/48/416157948.db2.gz	AMJTTYWVZGVDBT-FRRDWIJNSA-N	1	1	308.386	0.158	10	30		DCEEMO
C[C@@H]1CCNC(=O)[C@@H]1[NH2+]CCS(=O)(=O)c1cccc(C#N)c1	ZINC000193573489	416317718	/nfs/dbraw/zinc/31/77/18/416317718.db2.gz	GVIDQPYZZJJNQC-BXUZGUMPSA-N	1	1	321.402	0.446	10	30		DCEEMO
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CC[N@H+](CCO)[C@H](C)C1	ZINC000249546397	416334395	/nfs/dbraw/zinc/33/43/95/416334395.db2.gz	GJEKVMLQGBUZDC-ZIAGYGMSSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CC[N@@H+](CCO)[C@H](C)C1	ZINC000249546397	416334396	/nfs/dbraw/zinc/33/43/96/416334396.db2.gz	GJEKVMLQGBUZDC-ZIAGYGMSSA-N	1	1	316.405	0.884	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[NH+]1CCC(c2ccnn2C)CC1	ZINC000195503407	416326571	/nfs/dbraw/zinc/32/65/71/416326571.db2.gz	YSFJFIODAHMYKD-UHFFFAOYSA-N	1	1	305.382	0.611	10	30		DCEEMO
C[N@@H+]1CCN(Cc2ccccc2)[C@@H](CNc2cc(C#N)cnn2)C1	ZINC000596553282	416584847	/nfs/dbraw/zinc/58/48/47/416584847.db2.gz	YBGWDNZNTUMSCJ-KRWDZBQOSA-N	1	1	322.416	1.576	10	30		DCEEMO
C[N@H+]1CCN(Cc2ccccc2)[C@@H](CNc2cc(C#N)cnn2)C1	ZINC000596553282	416584849	/nfs/dbraw/zinc/58/48/49/416584849.db2.gz	YBGWDNZNTUMSCJ-KRWDZBQOSA-N	1	1	322.416	1.576	10	30		DCEEMO
CN1CC[N@H+](Cc2ccccc2)[C@@H](CNc2cc(C#N)cnn2)C1	ZINC000596553282	416584854	/nfs/dbraw/zinc/58/48/54/416584854.db2.gz	YBGWDNZNTUMSCJ-KRWDZBQOSA-N	1	1	322.416	1.576	10	30		DCEEMO
CN1CC[N@@H+](Cc2ccccc2)[C@@H](CNc2cc(C#N)cnn2)C1	ZINC000596553282	416584857	/nfs/dbraw/zinc/58/48/57/416584857.db2.gz	YBGWDNZNTUMSCJ-KRWDZBQOSA-N	1	1	322.416	1.576	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1	ZINC000425910976	416735656	/nfs/dbraw/zinc/73/56/56/416735656.db2.gz	ZMUQZWWBEIFGAU-XQLPTFJDSA-N	1	1	323.437	0.635	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@H]2CCC[N@H+]2C[C@@H]1C	ZINC000372587725	416940378	/nfs/dbraw/zinc/94/03/78/416940378.db2.gz	RJZUMDSNXGXCQC-FRRDWIJNSA-N	1	1	300.428	0.491	10	30		DCEEMO
Cn1c(C#N)ccc1C(=O)NCC1CCN(CC[NH+](C)C)CC1	ZINC000448976112	417113794	/nfs/dbraw/zinc/11/37/94/417113794.db2.gz	KWKYQQCYKFBGIA-UHFFFAOYSA-N	1	1	317.437	0.900	10	30		DCEEMO
CCOC(=O)[C@H]1C[N@H+]([C@@H](C)C(=O)N(C)CCC#N)CC12COC2	ZINC000451137840	417305344	/nfs/dbraw/zinc/30/53/44/417305344.db2.gz	PQKYKPQSMOVECG-QWHCGFSZSA-N	1	1	323.393	0.258	10	30		DCEEMO
CNC(=O)C[NH+]1CCC(NC(=O)Cc2cccc(C#N)c2)CC1	ZINC000530670316	417589832	/nfs/dbraw/zinc/58/98/32/417589832.db2.gz	TUWHNAKQEMXEIQ-UHFFFAOYSA-N	1	1	314.389	0.427	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@@H]2CCCC[N@H+]2C[C@H]1C	ZINC000372589399	289238358	/nfs/dbraw/zinc/23/83/58/289238358.db2.gz	UANACQUFQLBPSA-MCIONIFRSA-N	1	1	314.455	0.881	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1	ZINC000185779022	335149370	/nfs/dbraw/zinc/14/93/70/335149370.db2.gz	NQAHNQZYDWLZGQ-CVEARBPZSA-N	1	1	304.390	0.941	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1	ZINC000185779022	335149371	/nfs/dbraw/zinc/14/93/71/335149371.db2.gz	NQAHNQZYDWLZGQ-CVEARBPZSA-N	1	1	304.390	0.941	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NC[C@H]1CCC[N@@H+]1CC	ZINC000425908572	338018693	/nfs/dbraw/zinc/01/86/93/338018693.db2.gz	IQSBUSXTZICLMD-MJBXVCDLSA-N	1	1	309.410	0.294	10	30		DCEEMO
C=CCN(CCC#N)CC(=O)NC[C@@H]1C[N@@H+](CC(C)C)CCO1	ZINC000428854767	338062477	/nfs/dbraw/zinc/06/24/77/338062477.db2.gz	CBOTZJREIFJBAL-MRXNPFEDSA-N	1	1	322.453	0.861	10	30		DCEEMO
C[C@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CC[N@H+]1CCO	ZINC000187692053	533946161	/nfs/dbraw/zinc/94/61/61/533946161.db2.gz	HSWACPUCOKEXMD-HOCLYGCPSA-N	1	1	319.405	0.296	10	30		DCEEMO
C[C@H]1C[N@H+](C[C@H](O)COc2ccc(C#N)cc2)CCN1CCO	ZINC000187692053	533946168	/nfs/dbraw/zinc/94/61/68/533946168.db2.gz	HSWACPUCOKEXMD-HOCLYGCPSA-N	1	1	319.405	0.296	10	30		DCEEMO
C[C@H]1C[N@@H+](C[C@H](O)COc2ccc(C#N)cc2)CCN1CCO	ZINC000187692053	533946173	/nfs/dbraw/zinc/94/61/73/533946173.db2.gz	HSWACPUCOKEXMD-HOCLYGCPSA-N	1	1	319.405	0.296	10	30		DCEEMO
C[C@@H]1CN(C(=O)c2cc(C#N)cn2C)CC[N@H+]1CC(C)(C)O	ZINC000186935825	534398873	/nfs/dbraw/zinc/39/88/73/534398873.db2.gz	XJCCQTHPMOXCRY-GFCCVEGCSA-N	1	1	304.394	0.814	10	30		DCEEMO
C=CCn1cc(CNC(=O)NC[C@H]2CCCC[N@@H+]2CCO)nn1	ZINC000425875029	534460104	/nfs/dbraw/zinc/46/01/04/534460104.db2.gz	LZPJTBQVJBPWDH-CQSZACIVSA-N	1	1	322.413	0.110	10	30		DCEEMO
C[NH+]=C(NCCN(C)C1CCCC1)N[C@H]1CCc2ncnn2C1	ZINC000152104150	526353888	/nfs/dbraw/zinc/35/38/88/526353888.db2.gz	XLQGTJJCVUSIBL-ZDUSSCGKSA-N	1	1	319.457	0.632	10	30		DCEEMO
C=CCOCCNC(=O)C(=O)Nc1ccc2c(c1)C[N@H+](C)C2	ZINC000378600281	526774633	/nfs/dbraw/zinc/77/46/33/526774633.db2.gz	XGOQBZQWTQZNJY-UHFFFAOYSA-N	1	1	303.362	0.889	10	30		DCEEMO
C=CCOCCNC(=O)C(=O)Nc1ccc2c(c1)C[N@@H+](C)C2	ZINC000378600281	526774637	/nfs/dbraw/zinc/77/46/37/526774637.db2.gz	XGOQBZQWTQZNJY-UHFFFAOYSA-N	1	1	303.362	0.889	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[N@H+]1CCCC[C@H](N2CCN(C)CC2)C1	ZINC000174885216	527025872	/nfs/dbraw/zinc/02/58/72/527025872.db2.gz	HRQJXRZJMACGSS-HOTGVXAUSA-N	1	1	306.454	0.226	10	30		DCEEMO
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[N@@H+](C)C[C@H]2C)CC1	ZINC000408099847	528900961	/nfs/dbraw/zinc/90/09/61/528900961.db2.gz	QEVHCYGKCAMGMW-CVEARBPZSA-N	1	1	321.469	0.315	10	30		DCEEMO
CC[C@H]1CN(S(=O)(=O)CC2(C#N)CC2)CC[N@@H+]1C[C@H](C)O	ZINC000248626639	529298964	/nfs/dbraw/zinc/29/89/64/529298964.db2.gz	FYTXLABLWZKSAZ-STQMWFEESA-N	1	1	315.439	0.397	10	30		DCEEMO
CC[C@H]1CN(S(=O)(=O)CC2(C#N)CC2)CC[N@H+]1C[C@H](C)O	ZINC000248626639	529298965	/nfs/dbraw/zinc/29/89/65/529298965.db2.gz	FYTXLABLWZKSAZ-STQMWFEESA-N	1	1	315.439	0.397	10	30		DCEEMO
C[C@H](CNC(=O)N1CCc2cncnc2C1)C[NH+]1CCOCC1	ZINC000329444101	546049086	/nfs/dbraw/zinc/04/90/86/546049086.db2.gz	NLYXDMPCBXJZEO-CYBMUJFWSA-N	1	1	319.409	0.717	10	30		DCEEMO
C=CCN1CC[C@H]([N@@H+]2C[C@H]3COCC[C@@]3(C(=O)OC)C2)C1=O	ZINC000337263841	661267944	/nfs/dbraw/zinc/26/79/44/661267944.db2.gz	XGBSAEQAOZMFDK-HEHGZKQESA-N	1	1	308.378	0.285	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](C[C@@H](O)c2ccccc2C)CC1	ZINC000158710860	657955844	/nfs/dbraw/zinc/95/58/44/657955844.db2.gz	NGGHWWGHKHBCLB-QGZVFWFLSA-N	1	1	317.433	0.948	10	30		DCEEMO
C#CCN(C(=O)CCCn1cc[nH+]c1C)[C@H]1CCS(=O)(=O)C1	ZINC000729335285	662788626	/nfs/dbraw/zinc/78/86/26/662788626.db2.gz	KYMQWYXUHUBGEF-AWEZNQCLSA-N	1	1	323.418	0.621	10	30		DCEEMO
Cc1c(C(=O)N2CC[C@@H]([N@@H+](C)CCO)[C@H]2C)cnn1CCC#N	ZINC000897834410	662928231	/nfs/dbraw/zinc/92/82/31/662928231.db2.gz	HOPKPVSHODZRIY-UKRRQHHQSA-N	1	1	319.409	0.632	10	30		DCEEMO
Cn1cnnc1C[C@]1(O)CCC[N@@H+](Cc2cc(C#N)n(C)c2)C1	ZINC000886088121	667730736	/nfs/dbraw/zinc/73/07/36/667730736.db2.gz	CCXBYQPRSBGLQH-MRXNPFEDSA-N	1	1	314.393	0.595	10	30		DCEEMO
CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)N(C)C[C@H](C)C#N	ZINC000372587713	529408144	/nfs/dbraw/zinc/40/81/44/529408144.db2.gz	RIGNXFNBUFJSSF-MGPQQGTHSA-N	1	1	314.455	0.881	10	30		DCEEMO
CC[NH+]1CCN(C[C@@H](C)CNC(=O)c2cc(C#N)cn2C)CC1	ZINC000081758502	192319960	/nfs/dbraw/zinc/31/99/60/192319960.db2.gz	ZCYDJDYIZSEPTK-AWEZNQCLSA-N	1	1	317.437	0.900	10	30		DCEEMO
C[C@H]1CN(CC(=O)N(C)C2(C#N)CCCCC2)CC[N@@H+]1CCO	ZINC000187725957	237357413	/nfs/dbraw/zinc/35/74/13/237357413.db2.gz	ZHWMWYDSPFWKPF-HNNXBMFYSA-N	1	1	322.453	0.670	10	30		DCEEMO
C[C@H]1CN(CC(=O)N(C)C2(C#N)CCCCC2)CC[N@H+]1CCO	ZINC000187725957	237357423	/nfs/dbraw/zinc/35/74/23/237357423.db2.gz	ZHWMWYDSPFWKPF-HNNXBMFYSA-N	1	1	322.453	0.670	10	30		DCEEMO
C[C@H](C(=O)N1CCOCC1)N1CC[NH+]([C@H]2CC[C@H](C#N)C2)CC1	ZINC000407988080	239257417	/nfs/dbraw/zinc/25/74/17/239257417.db2.gz	CAUWQRNCRZVMGQ-PMPSAXMXSA-N	1	1	320.437	0.544	10	30		DCEEMO
CC(C)[C@@H](CNC(=O)c1ccc(C#N)n1C)[NH+]1CCOCC1	ZINC000448633265	240602013	/nfs/dbraw/zinc/60/20/13/240602013.db2.gz	NJTHIVLFPSWNCX-OAHLLOKOSA-N	1	1	304.394	0.983	10	30		DCEEMO
C#CCNC(=O)CN1CC[NH+](C[C@@](C)(O)c2ccccc2)CC1	ZINC000491070450	241106803	/nfs/dbraw/zinc/10/68/03/241106803.db2.gz	BSUWGUXKRKWPMC-GOSISDBHSA-N	1	1	315.417	0.261	10	30		DCEEMO
N#Cc1ccc(CNC(=O)[C@H]2C[N@H+]3CCN2CCC3)c(F)c1	ZINC000611203739	396833876	/nfs/dbraw/zinc/83/38/76/396833876.db2.gz	NUQQFAMCLYCHOC-OAHLLOKOSA-N	1	1	302.353	0.703	10	30		DCEEMO
C[C@H](C(=O)NCc1ccc(C#N)cc1F)N1CC[NH+](C)CC1	ZINC000609241131	397764754	/nfs/dbraw/zinc/76/47/54/397764754.db2.gz	VOBGQWKGUBCGLK-GFCCVEGCSA-N	1	1	304.369	0.949	10	30		DCEEMO
C[NH+](C)CC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1	ZINC000170760120	158375835	/nfs/dbraw/zinc/37/58/35/158375835.db2.gz	VDLVBWLYTWSILY-ZDUSSCGKSA-N	1	1	318.402	0.960	10	30		DCEEMO
C=CCNC(=O)NC(=O)CN1CC[N@@H+](CCOCC)[C@@H](C)C1	ZINC000105834454	415635264	/nfs/dbraw/zinc/63/52/64/415635264.db2.gz	UHCAYFLXOWUZJM-ZDUSSCGKSA-N	1	1	312.414	0.041	10	30		DCEEMO
C=CCNC(=O)NC(=O)CN1CC[N@H+](CCOCC)[C@@H](C)C1	ZINC000105834454	415635272	/nfs/dbraw/zinc/63/52/72/415635272.db2.gz	UHCAYFLXOWUZJM-ZDUSSCGKSA-N	1	1	312.414	0.041	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)N1CC[N@@H+](CCOC)[C@H](C)C1	ZINC000105833557	415635641	/nfs/dbraw/zinc/63/56/41/415635641.db2.gz	OQSIIEQOLXDKEK-OLZOCXBDSA-N	1	1	312.414	0.039	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)N1CC[N@H+](CCOC)[C@H](C)C1	ZINC000105833557	415635647	/nfs/dbraw/zinc/63/56/47/415635647.db2.gz	OQSIIEQOLXDKEK-OLZOCXBDSA-N	1	1	312.414	0.039	10	30		DCEEMO
C[C@@H]1C[N@@H+](C2CCN(S(=O)(=O)CCCC#N)CC2)CCO1	ZINC000111330078	415693847	/nfs/dbraw/zinc/69/38/47/415693847.db2.gz	VCVVYIIMIMABGW-CYBMUJFWSA-N	1	1	315.439	0.805	10	30		DCEEMO
C[C@@H]1C[N@H+](C2CCN(S(=O)(=O)CCCC#N)CC2)CCO1	ZINC000111330078	415693848	/nfs/dbraw/zinc/69/38/48/415693848.db2.gz	VCVVYIIMIMABGW-CYBMUJFWSA-N	1	1	315.439	0.805	10	30		DCEEMO
CC[C@H]1CN(C(=O)c2cc(C#N)cn2C)CC[N@H+]1C[C@@H](C)O	ZINC000176279634	416123597	/nfs/dbraw/zinc/12/35/97/416123597.db2.gz	FINBADQCMCUQGQ-OCCSQVGLSA-N	1	1	304.394	0.814	10	30		DCEEMO
C=CCCOCCNC(=O)C(=O)N(C)[C@@H]1CC[N@H+](C2CC2)C1	ZINC000341998874	416264244	/nfs/dbraw/zinc/26/42/44/416264244.db2.gz	OFVAROKXJBBYRD-CQSZACIVSA-N	1	1	309.410	0.390	10	30		DCEEMO
C=CCC1(C(=O)NCC(=O)N2CC[NH+](CC)CC2)CCOCC1	ZINC000573123296	417466985	/nfs/dbraw/zinc/46/69/85/417466985.db2.gz	DRTFJYLFMRLQSL-UHFFFAOYSA-N	1	1	323.437	0.640	10	30		DCEEMO
C[NH+]1CCN(C(=O)[C@@H]2CCCN(c3cnccc3C#N)C2)CC1	ZINC000362335354	262023836	/nfs/dbraw/zinc/02/38/36/262023836.db2.gz	KFZSEKFREKKSSS-OAHLLOKOSA-N	1	1	313.405	0.944	10	30		DCEEMO
CC[C@H]1CN([C@@H](C)C(=O)N(C)CCC#N)CC[N@H+]1CCOC	ZINC000105836533	281174495	/nfs/dbraw/zinc/17/44/95/281174495.db2.gz	OWPSADIRIYCPFV-GJZGRUSLSA-N	1	1	310.442	0.790	10	30		DCEEMO
Cn1c(-c2cccc(C#N)c2)nnc1N1CC[N@@H+]2CCOC[C@H]2C1	ZINC000554617685	288333824	/nfs/dbraw/zinc/33/38/24/288333824.db2.gz	UUHZKJAPAZCWKF-OAHLLOKOSA-N	1	1	324.388	0.875	10	30		DCEEMO
Cn1c(-c2cccc(C#N)c2)nnc1N1CC[N@H+]2CCOC[C@H]2C1	ZINC000554617685	288333827	/nfs/dbraw/zinc/33/38/27/288333827.db2.gz	UUHZKJAPAZCWKF-OAHLLOKOSA-N	1	1	324.388	0.875	10	30		DCEEMO
C[C@H](C(=O)NC(=O)NC1CC1)[N@@H+]1CC[C@@H]2OCCN(C)[C@@H]2C1	ZINC000328927359	289394064	/nfs/dbraw/zinc/39/40/64/289394064.db2.gz	XAISCFKJCHHENW-RTXFEEFZSA-N	1	1	310.398	0.813	10	30		DCEEMO
C[C@H](C(=O)NC(=O)NC1CC1)[N@H+]1CC[C@@H]2OCCN(C)[C@@H]2C1	ZINC000328927359	289394066	/nfs/dbraw/zinc/39/40/66/289394066.db2.gz	XAISCFKJCHHENW-RTXFEEFZSA-N	1	1	310.398	0.813	10	30		DCEEMO
C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3cccnc3C#N)[C@@H]2C1	ZINC000284887455	290237806	/nfs/dbraw/zinc/23/78/06/290237806.db2.gz	FILLTEPAKGFOBS-CHWSQXEVSA-N	1	1	322.390	0.047	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3cccnc3C#N)[C@@H]2C1	ZINC000284887455	290237810	/nfs/dbraw/zinc/23/78/10/290237810.db2.gz	FILLTEPAKGFOBS-CHWSQXEVSA-N	1	1	322.390	0.047	10	30		DCEEMO
C=CCn1cc(C[NH2+]CCN2C(=O)c3ccccc3C2=O)nn1	ZINC000425351579	334835516	/nfs/dbraw/zinc/83/55/16/334835516.db2.gz	JGSXMFJTNILAOQ-UHFFFAOYSA-N	1	1	311.345	0.850	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261827094	526369952	/nfs/dbraw/zinc/36/99/52/526369952.db2.gz	VDFHFHIQWNQQJA-BBRMVZONSA-N	1	1	307.442	0.258	10	30		DCEEMO
C=CCNC(=O)NC(=O)CN1CC[C@H]2CC[C@@H](C1)[N@H+]2C(C)C	ZINC000374079642	526593543	/nfs/dbraw/zinc/59/35/43/526593543.db2.gz	DRFGGVGQTDLOBP-KGLIPLIRSA-N	1	1	308.426	0.945	10	30		DCEEMO
C=CCOCCNC(=O)C1CC[NH+](Cc2nccn2C)CC1	ZINC000366721068	526773833	/nfs/dbraw/zinc/77/38/33/526773833.db2.gz	KMWZNNKWNNBJNI-UHFFFAOYSA-N	1	1	306.410	0.951	10	30		DCEEMO
C=CCCO[C@@H](C)C(=O)N1CC[NH+](CCC(=O)N(C)C)CC1	ZINC000268529246	527374273	/nfs/dbraw/zinc/37/42/73/527374273.db2.gz	CSBUENKLSDBWHK-AWEZNQCLSA-N	1	1	311.426	0.590	10	30		DCEEMO
C=CCN(CC=C)C(=O)C[N@@H+]1C[C@H](C)[C@H](N2CCOCC2)C1	ZINC000246613755	527613374	/nfs/dbraw/zinc/61/33/74/527613374.db2.gz	YGKYIYXNFCUWTF-JKSUJKDBSA-N	1	1	307.438	0.840	10	30		DCEEMO
CC[NH+]=C(NC[C@@H]1CCCCN1CC)N[C@H]1CCC(=O)NC1	ZINC000262830161	528809360	/nfs/dbraw/zinc/80/93/60/528809360.db2.gz	ZRRWRJLFQUXVJO-KBPBESRZSA-N	1	1	309.458	0.695	10	30		DCEEMO
CC[NH+]=C(NC[C@@H]1CN(C)CCO1)N[C@@H]1CN(C2CC2)C[C@@H]1C	ZINC000261838463	528811448	/nfs/dbraw/zinc/81/14/48/528811448.db2.gz	WHFMDKQUVKHJHD-NUEKZKHPSA-N	1	1	323.485	0.355	10	30		DCEEMO
CN(C)c1ncccc1CNC(=O)NC[C@@H]1C[N@@H+](C)CCN1C	ZINC000329348961	546047409	/nfs/dbraw/zinc/04/74/09/546047409.db2.gz	DSOZFKOXKUBWRR-CQSZACIVSA-N	1	1	320.441	0.397	10	30		DCEEMO
C[NH+]=C(NCCN(C)C1CCCC1)N[C@H]1CCC(=O)N(C)C1	ZINC000262758567	662568438	/nfs/dbraw/zinc/56/84/38/662568438.db2.gz	CLHVYLONJPCQHU-ZDUSSCGKSA-N	1	1	309.458	0.647	10	30		DCEEMO
C[N@H+]1CCC[C@@H](CNC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)C1	ZINC000732703931	664954175	/nfs/dbraw/zinc/95/41/75/664954175.db2.gz	NWAILFRWZMOYEP-ZFWWWQNUSA-N	1	1	305.426	0.710	10	30		DCEEMO
CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CCC(C(=O)N(C)C)CC1	ZINC000042979393	183324903	/nfs/dbraw/zinc/32/49/03/183324903.db2.gz	SGWXZGJGRCXINO-INIZCTEOSA-N	1	1	308.426	0.841	10	30		DCEEMO
COc1cc(C[N@H+]2CC[C@@](O)(Cn3ccnn3)C2)ccc1C#N	ZINC000585793410	396656866	/nfs/dbraw/zinc/65/68/66/396656866.db2.gz	WONAOSWBVNCVQE-INIZCTEOSA-N	1	1	313.361	0.795	10	30		DCEEMO
Cc1ccc(N(C)C[C@H](O)C[NH+]2CCN(C)CC2)nc1C#N	ZINC000302652044	396722250	/nfs/dbraw/zinc/72/22/50/396722250.db2.gz	NGCUNLSTYQYTLD-AWEZNQCLSA-N	1	1	303.410	0.306	10	30		DCEEMO
C[N@@H+]1CCN(Cc2ccccc2)[C@@H](CNc2ncncc2C#N)C1	ZINC000596551336	396793891	/nfs/dbraw/zinc/79/38/91/396793891.db2.gz	IDFJSFXBNQKDIO-KRWDZBQOSA-N	1	1	322.416	0.998	10	30		DCEEMO
C[N@H+]1CCN(Cc2ccccc2)[C@@H](CNc2ncncc2C#N)C1	ZINC000596551336	396793895	/nfs/dbraw/zinc/79/38/95/396793895.db2.gz	IDFJSFXBNQKDIO-KRWDZBQOSA-N	1	1	322.416	0.998	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[NH+]([C@@H](CC)CO)CC1	ZINC000612679120	397119546	/nfs/dbraw/zinc/11/95/46/397119546.db2.gz	NECRYMDSPNTKPE-GJZGRUSLSA-N	1	1	311.426	0.372	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CC[NH+]([C@H](CC)CO)CC1	ZINC000612679121	397119623	/nfs/dbraw/zinc/11/96/23/397119623.db2.gz	NECRYMDSPNTKPE-HUUCEWRRSA-N	1	1	311.426	0.372	10	30		DCEEMO
N#Cc1ccc(S(=O)(=O)N2CC[C@H]3OCC[NH2+][C@@H]3C2)s1	ZINC000404126414	397327492	/nfs/dbraw/zinc/32/74/92/397327492.db2.gz	QTRCNSDOGKTYQI-GHMZBOCLSA-N	1	1	313.404	0.371	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@H](C)CN1CC[NH+](C)CC1	ZINC000425474432	397406170	/nfs/dbraw/zinc/40/61/70/397406170.db2.gz	KXVBQKFNGHELFH-JYJNAYRXSA-N	1	1	324.469	0.760	10	30		DCEEMO
C#CCOCCC(=O)NC[C@@H]1C[C@@H](O)C[N@@H+]1Cc1ccccc1	ZINC000089962978	415524615	/nfs/dbraw/zinc/52/46/15/415524615.db2.gz	OQOTVVRRGHFEEE-DLBZAZTESA-N	1	1	316.401	0.778	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@@H+](C)[C@@H]1CCCN(c2cccnn2)C1	ZINC000105803545	415628722	/nfs/dbraw/zinc/62/87/22/415628722.db2.gz	CHRMPESWBLDJHF-ZIAGYGMSSA-N	1	1	301.394	0.515	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(c2ccnn2C)CC1	ZINC000195504556	416326584	/nfs/dbraw/zinc/32/65/84/416326584.db2.gz	KTHAMIWUOCBNKI-LBPRGKRZSA-N	1	1	319.409	1.000	10	30		DCEEMO
N#Cc1ccc(NC(=O)CC[N@H+]2CCN3CCOC[C@@H]3C2)cc1	ZINC000368819077	416695093	/nfs/dbraw/zinc/69/50/93/416695093.db2.gz	RQKGIWMKBOIGLJ-INIZCTEOSA-N	1	1	314.389	0.903	10	30		DCEEMO
CC(C)[C@@H](CNC(=O)c1ccc(C#N)n1C)N1CC[NH+](C)CC1	ZINC000448971978	417110925	/nfs/dbraw/zinc/11/09/25/417110925.db2.gz	QOBHCIPQLHZBFN-MRXNPFEDSA-N	1	1	317.437	0.899	10	30		DCEEMO
C=CCN1CC[C@@H]([N@H+]2C[C@@H](C(=O)OCC)C3(COC3)C2)C1=O	ZINC000451141283	417305537	/nfs/dbraw/zinc/30/55/37/417305537.db2.gz	VDDZUELOJYZFGG-QWHCGFSZSA-N	1	1	308.378	0.285	10	30		DCEEMO
C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@H]2CC[N@@H+](C)C[C@H]21	ZINC000374537554	298276726	/nfs/dbraw/zinc/27/67/26/298276726.db2.gz	MSGIGRSZBMLNHT-JHJVBQTASA-N	1	1	300.428	0.491	10	30		DCEEMO
C[C@](O)(CNC(=O)[C@]1(C)CCCNC1=O)C[NH+]1CCOCC1	ZINC000330262107	336130926	/nfs/dbraw/zinc/13/09/26/336130926.db2.gz	URXIZMCABNYDLN-LSDHHAIUSA-N	1	1	313.398	0.783	10	30		DCEEMO
Cc1[nH+]ccn1CCCNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1	ZINC000369227625	534771009	/nfs/dbraw/zinc/77/10/09/534771009.db2.gz	AKFNYCPLHQUXBK-HNNXBMFYSA-N	1	1	316.409	0.963	10	30		DCEEMO
C[NH+]=C(NCCN(C)C1CCCC1)N1CCN(C2CC2)C(=O)C1	ZINC000262814107	526353835	/nfs/dbraw/zinc/35/38/35/526353835.db2.gz	WDRLBBVVSMXKRW-UHFFFAOYSA-N	1	1	321.469	0.743	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCCN1CCOC)N1CC[C@@]2(CCOC2)C1	ZINC000261937752	526370445	/nfs/dbraw/zinc/37/04/45/526370445.db2.gz	CWAJWJUHGHUVDE-DOTOQJQBSA-N	1	1	324.469	0.785	10	30		DCEEMO
C=CCOCCNC(=O)N1CCN([C@H]2CCC[N@H+](C)C2)CC1	ZINC000378558176	526776723	/nfs/dbraw/zinc/77/67/23/526776723.db2.gz	GHHMSKPKGOOEJI-HNNXBMFYSA-N	1	1	310.442	0.610	10	30		DCEEMO
CCN(CCC#N)C(=O)CN1CCC([N@H+]2CCO[C@H](C)C2)CC1	ZINC000171749659	528356781	/nfs/dbraw/zinc/35/67/81/528356781.db2.gz	NOZSTSDNNOXVPG-OAHLLOKOSA-N	1	1	322.453	0.934	10	30		DCEEMO
CCN1CCN(c2ccc(CNC3=[NH+]C[C@H](C)N3)cn2)CC1	ZINC000262675139	529153000	/nfs/dbraw/zinc/15/30/00/529153000.db2.gz	SVEYGRKAKHFWSC-ZDUSSCGKSA-N	1	1	302.426	0.661	10	30		DCEEMO
CC[C@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)CC[N@H+]1CCOC	ZINC000247230034	529285900	/nfs/dbraw/zinc/28/59/00/529285900.db2.gz	RGPOLJDHIOQPIQ-DOTOQJQBSA-N	1	1	322.453	0.837	10	30		DCEEMO
CC(C)C(=O)N1CCC[C@@H]1C(=O)NC[C@H]1C[N@@H+](C)CCN1C	ZINC000329377303	546048032	/nfs/dbraw/zinc/04/80/32/546048032.db2.gz	ONCBTLBTJKQTDZ-UONOGXRCSA-N	1	1	310.442	0.836	10	30		DCEEMO
N#C[C@@H]1CN(C(=O)N[C@@H]2CC[N@H+]3CCC[C@@H]3C2)CCN1C1CC1	ZINC000732699391	664953035	/nfs/dbraw/zinc/95/30/35/664953035.db2.gz	ASHVPTGMMVBMSA-FVQBIDKESA-N	1	1	317.437	0.995	10	30		DCEEMO
N#C[C@@H]1CN(C(=O)N[C@H]2CC[N@@H+](CC3CC3)C2)CCN1C1CC1	ZINC000736666965	667218073	/nfs/dbraw/zinc/21/80/73/667218073.db2.gz	YDMFKWUXRUVKPS-GOEBONIOSA-N	1	1	317.437	0.852	10	30		DCEEMO
COCC[N@@H+](C)CCCNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1	ZINC000369221086	239166181	/nfs/dbraw/zinc/16/61/81/239166181.db2.gz	VWCQBVWAGGAKOQ-HNNXBMFYSA-N	1	1	323.441	0.336	10	30		DCEEMO
C[N@H+]1CCC[C@H]1C(=O)N1CCN(Cc2ccc(C#N)o2)CC1	ZINC000093821073	193313837	/nfs/dbraw/zinc/31/38/37/193313837.db2.gz	HVFQPNKTIBVAGA-HNNXBMFYSA-N	1	1	302.378	0.890	10	30		DCEEMO
CC[C@H](O)C[NH+]1CCN(C(=O)COc2ccccc2C#N)CC1	ZINC000106392513	194206778	/nfs/dbraw/zinc/20/67/78/194206778.db2.gz	RTVDTJPYHKYUET-HNNXBMFYSA-N	1	1	317.389	0.852	10	30		DCEEMO
C[N@H+]1CCC[C@H]1CNC(=O)CNC(=O)c1ccc(C#N)cc1	ZINC000171116059	396107164	/nfs/dbraw/zinc/10/71/64/396107164.db2.gz	NYZLXNGISPRXAA-AWEZNQCLSA-N	1	1	300.362	0.498	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1C[C@]23COC[C@@]2(C1)CCCC3	ZINC000595904308	396680163	/nfs/dbraw/zinc/68/01/63/396680163.db2.gz	CUKOADDIJVSTLW-IYBDPMFKSA-N	1	1	307.394	0.891	10	30		DCEEMO
C=CCN(CCOC)C(=O)C(=O)NC[C@@H]1CC[N@H+]1C1CCCC1	ZINC000625579969	396932746	/nfs/dbraw/zinc/93/27/46/396932746.db2.gz	YIYXVRFVJUDKPV-HNNXBMFYSA-N	1	1	323.437	0.781	10	30		DCEEMO
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(CC)[C@@H]1CC[N@@H+](C)C1	ZINC000611886017	396944206	/nfs/dbraw/zinc/94/42/06/396944206.db2.gz	QGPOAHIDSGJQEL-ZNMIVQPWSA-N	1	1	323.437	0.636	10	30		DCEEMO
C=CC[C@H]1CC[N@H+](CC(=O)NCCCN(C)S(C)(=O)=O)C1	ZINC000625700574	396982341	/nfs/dbraw/zinc/98/23/41/396982341.db2.gz	KRVDDYZEZKFJHY-ZDUSSCGKSA-N	1	1	317.455	0.282	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@H]1CCC[N@H+]2CCCC[C@@H]12	ZINC000612045151	396988907	/nfs/dbraw/zinc/98/89/07/396988907.db2.gz	QKGXWHVXXUYAEU-GJZGRUSLSA-N	1	1	323.437	0.828	10	30		DCEEMO
CC[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[C@H](C)n1cnc(C#N)n1	ZINC000619596112	397155298	/nfs/dbraw/zinc/15/52/98/397155298.db2.gz	GKWDBJOAORMWPN-XQQFMLRXSA-N	1	1	302.382	0.796	10	30		DCEEMO
C=CC[NH+](CC=C)[C@H](CNC(=O)C1CS(=O)(=O)C1)C(C)C	ZINC000631274825	397198280	/nfs/dbraw/zinc/19/82/80/397198280.db2.gz	UAXGMDBIIBEWEP-CQSZACIVSA-N	1	1	314.451	0.846	10	30		DCEEMO
C[C@H]1CC[C@H](C(N)=O)C[N@H+]1CC(=O)N(CCC#N)CCC#N	ZINC000104076321	415620765	/nfs/dbraw/zinc/62/07/65/415620765.db2.gz	AFNQXUAJMSLGTN-STQMWFEESA-N	1	1	305.382	0.228	10	30		DCEEMO
C#CCC(CC#C)C(=O)NCCC[N@@H+]1CCC[C@@H]1C(=O)N(C)C	ZINC000287476338	415670940	/nfs/dbraw/zinc/67/09/40/415670940.db2.gz	RQVFDKHABFYHPZ-MRXNPFEDSA-N	1	1	317.433	0.708	10	30		DCEEMO
C[C@@H]1C[N@H+]2CCC[C@@H]2CN1CC(=O)N(CCC#N)CCC#N	ZINC000113271404	415717163	/nfs/dbraw/zinc/71/71/63/415717163.db2.gz	SAFFRMNSACCENQ-HUUCEWRRSA-N	1	1	303.410	0.811	10	30		DCEEMO
COC[C@H]1C[C@H](OC)C[N@@H+]1CC(=O)NCc1ccc(C#N)cc1	ZINC000344385624	415902137	/nfs/dbraw/zinc/90/21/37/415902137.db2.gz	QMJSMAOTOIDZPU-CVEARBPZSA-N	1	1	317.389	0.910	10	30		DCEEMO
COC[C@H]1C[C@H](OC)C[N@H+]1CC(=O)NCc1ccc(C#N)cc1	ZINC000344385624	415902144	/nfs/dbraw/zinc/90/21/44/415902144.db2.gz	QMJSMAOTOIDZPU-CVEARBPZSA-N	1	1	317.389	0.910	10	30		DCEEMO
C=CCN1CC[C@H]([N@H+]2CCCC[C@H]2CN2CCOCC2)C1=O	ZINC000337171203	415921983	/nfs/dbraw/zinc/92/19/83/415921983.db2.gz	FRMONMCUJHHGIR-HOTGVXAUSA-N	1	1	307.438	0.960	10	30		DCEEMO
C#Cc1ccc(CNC(=O)NC[C@H]2C[N@H+](C)CCN2C)cc1	ZINC000296492675	415930688	/nfs/dbraw/zinc/93/06/88/415930688.db2.gz	BFRYIOBFOCQAGW-INIZCTEOSA-N	1	1	300.406	0.713	10	30		DCEEMO
C[C@@H]1C[C@@H](N(C)C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC[N@H+]1C	ZINC000329404035	416168013	/nfs/dbraw/zinc/16/80/13/416168013.db2.gz	YWLRLUKSRIEWFT-ZOBORPQBSA-N	1	1	322.413	0.547	10	30		DCEEMO
C[C@@H]1C[C@@H](N(C)C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC[N@@H+]1C	ZINC000329404035	416168018	/nfs/dbraw/zinc/16/80/18/416168018.db2.gz	YWLRLUKSRIEWFT-ZOBORPQBSA-N	1	1	322.413	0.547	10	30		DCEEMO
C[C@@H]1C[C@@H](N(C)C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC[N@H+]1C	ZINC000329404035	416168021	/nfs/dbraw/zinc/16/80/21/416168021.db2.gz	YWLRLUKSRIEWFT-ZOBORPQBSA-N	1	1	322.413	0.547	10	30		DCEEMO
C[NH+]1CCC(C)(C[NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)CC1	ZINC000329494049	416173105	/nfs/dbraw/zinc/17/31/05/416173105.db2.gz	IGPLHEMTISMQMF-QWHCGFSZSA-N	1	1	322.413	0.454	10	30		DCEEMO
C[NH+]1CCC(C)(CNC(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1	ZINC000329494049	416173106	/nfs/dbraw/zinc/17/31/06/416173106.db2.gz	IGPLHEMTISMQMF-QWHCGFSZSA-N	1	1	322.413	0.454	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)N[C@@H]2CCO[C@H](C3CC3)C2)CC1	ZINC000329586213	416179040	/nfs/dbraw/zinc/17/90/40/416179040.db2.gz	YHYGANPZFBLSPH-YUELXQCFSA-N	1	1	311.426	0.856	10	30		DCEEMO
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C=CCn1c(COCC)nnc1N1CC[N@H+]2CCOC[C@@H]2C1	ZINC000554611829	416709151	/nfs/dbraw/zinc/70/91/51/416709151.db2.gz	HRKOIDOKXDZJNA-ZDUSSCGKSA-N	1	1	307.398	0.521	10	30		DCEEMO
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C=CCCCNC(=O)C(=O)N1CC[NH2+]C[C@H]1c1cccnc1	ZINC000419040580	337474650	/nfs/dbraw/zinc/47/46/50/337474650.db2.gz	IWKHLSUPSSWGMA-AWEZNQCLSA-N	1	1	302.378	0.637	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1C[C@@H](C)[N@H+](C2CC2)C1	ZINC000425881792	338018179	/nfs/dbraw/zinc/01/81/79/338018179.db2.gz	CZKTXBZYQSPHGA-COMQUAJESA-N	1	1	321.421	0.435	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCCn1cc[nH+]c1C	ZINC000425887745	338018440	/nfs/dbraw/zinc/01/84/40/338018440.db2.gz	RWYVGGCNJNLRHH-STQMWFEESA-N	1	1	306.366	0.015	10	30		DCEEMO
C=C(C)COCCNC(=O)N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1	ZINC000151536534	526637372	/nfs/dbraw/zinc/63/73/72/526637372.db2.gz	AQQBHBWVKFLFDB-GJZGRUSLSA-N	1	1	311.426	0.941	10	30		DCEEMO
C=C(C)COCCNC(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1	ZINC000151536473	526637397	/nfs/dbraw/zinc/63/73/97/526637397.db2.gz	AQQBHBWVKFLFDB-CABCVRRESA-N	1	1	311.426	0.941	10	30		DCEEMO
C#CCCCCNC(=O)N1CC[NH+](CCC(=O)N(C)C)CC1	ZINC000268468271	526698827	/nfs/dbraw/zinc/69/88/27/526698827.db2.gz	FSBCISVMXYHCJY-UHFFFAOYSA-N	1	1	308.426	0.595	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCCC[C@@H](N2CCN(C)CC2)C1	ZINC000245420921	527018550	/nfs/dbraw/zinc/01/85/50/527018550.db2.gz	HRQJXRZJMACGSS-HZPDHXFCSA-N	1	1	306.454	0.226	10	30		DCEEMO
C=CC[C@@H](CO)NC(=O)CN1CC[NH+](Cc2ccccc2)CC1	ZINC000185742532	527087756	/nfs/dbraw/zinc/08/77/56/527087756.db2.gz	GGBHSJURKBUKHW-KRWDZBQOSA-N	1	1	317.433	0.857	10	30		DCEEMO
CC[NH+]=C(NCc1ccnn1C)N[C@@H]1CN(C2CC2)C[C@@H]1C	ZINC000262017987	528818974	/nfs/dbraw/zinc/81/89/74/528818974.db2.gz	YFPBVGQJTVJKPF-SWLSCSKDSA-N	1	1	304.442	0.958	10	30		DCEEMO
C[C@H]1C[C@@H](C(=O)N2CC[C@@H](NC(=O)NC3CC3)C2)CC[N@H+]1C	ZINC000329572865	1158124559	/nfs/dbraw/zinc/12/45/59/1158124559.db2.gz	NDIWFWHBGCXKEH-SGMGOOAPSA-N	1	1	308.426	0.984	10	30		DCEEMO
CC[C@H](C)N(C)CCNC(=[NH+]C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261755658	529687749	/nfs/dbraw/zinc/68/77/49/529687749.db2.gz	MJVPLWHZZCRSHQ-YOEHRIQHSA-N	1	1	323.485	0.894	10	30		DCEEMO
C[N@H+]1CC[C@@H]2CCN(C(=O)N[C@@H]3CC(=O)N(C4CC4)C3)[C@H]2C1	ZINC000329286613	283061444	/nfs/dbraw/zinc/06/14/44/283061444.db2.gz	OUQPPLORPIPNMC-BZPMIXESSA-N	1	1	306.410	0.690	10	30		DCEEMO
COc1cc(C#N)ccc1OCCN1CC[N@@H+](CCO)[C@H](C)C1	ZINC000187650456	533503106	/nfs/dbraw/zinc/50/31/06/533503106.db2.gz	XIOAHXCYWNAZDQ-CQSZACIVSA-N	1	1	319.405	0.944	10	30		DCEEMO
C[C@@H](C(=O)N1CC[NH+](C[C@H]2CCCO2)CC1)n1cnc(C#N)n1	ZINC000619610319	397158289	/nfs/dbraw/zinc/15/82/89/397158289.db2.gz	VFCHCLFOLJBTDQ-QWHCGFSZSA-N	1	1	318.381	0.034	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)[C@H]1CCCCN(C)C1=O	ZINC000601968881	397275204	/nfs/dbraw/zinc/27/52/04/397275204.db2.gz	INPMXRJQEMCTGI-NEPJUHHUSA-N	1	1	310.398	0.329	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)[C@H]1CCCCN(C)C1=O	ZINC000601968881	397275207	/nfs/dbraw/zinc/27/52/07/397275207.db2.gz	INPMXRJQEMCTGI-NEPJUHHUSA-N	1	1	310.398	0.329	10	30		DCEEMO
CN1CC[N@@H+](C)C[C@@H]1CNC(=O)NCc1ccc(C#N)cc1F	ZINC000609550570	397780940	/nfs/dbraw/zinc/78/09/40/397780940.db2.gz	JATCKKHRHRRUJC-AWEZNQCLSA-N	1	1	319.384	0.742	10	30		DCEEMO
COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[N@H+](CCO)[C@H](C)C1	ZINC000249572878	287114389	/nfs/dbraw/zinc/11/43/89/287114389.db2.gz	OSUULDMHWODPLQ-CZUORRHYSA-N	1	1	317.389	0.771	10	30		DCEEMO
COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[N@@H+](CCO)[C@H](C)C1	ZINC000249572878	287114392	/nfs/dbraw/zinc/11/43/92/287114392.db2.gz	OSUULDMHWODPLQ-CZUORRHYSA-N	1	1	317.389	0.771	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(CC(=O)Nc3sccc3C#N)[C@H]2C1	ZINC000285004367	415605668	/nfs/dbraw/zinc/60/56/68/415605668.db2.gz	YRTWVKQBNKHYEW-STQMWFEESA-N	1	1	320.418	0.963	10	30		DCEEMO
C=CCSCCNC(=O)C(=O)N(C)[C@H]1CC[N@@H+](C)[C@@H](C)C1	ZINC000286523789	415632850	/nfs/dbraw/zinc/63/28/50/415632850.db2.gz	PKWKVKYCHJJXAD-STQMWFEESA-N	1	1	313.467	0.963	10	30		DCEEMO
CN(CCC#N)S(=O)(=O)N[C@H]1CC[N@H+](C2CCCC2)C1	ZINC000106891381	415651748	/nfs/dbraw/zinc/65/17/48/415651748.db2.gz	WTVXKFCINWUKDU-LBPRGKRZSA-N	1	1	300.428	0.683	10	30		DCEEMO
C#CCC(CC#C)C(=O)N1CC[NH+]([C@@H](C)CC(=O)OC)CC1	ZINC000289222350	415702086	/nfs/dbraw/zinc/70/20/86/415702086.db2.gz	NUCQJHNJUVTSMC-AWEZNQCLSA-N	1	1	304.390	0.745	10	30		DCEEMO
C=CCN(CC=C)C(=O)CN1CCO[C@@H]2CC[N@H+](CC)C[C@@H]21	ZINC000293235623	415854165	/nfs/dbraw/zinc/85/41/65/415854165.db2.gz	KZZFELURIYJDAT-JKSUJKDBSA-N	1	1	307.438	0.982	10	30		DCEEMO
CN(CCC#N)C(=O)CC[N@H+]1CCC[C@@H](Cn2cncn2)C1	ZINC000131612889	415930526	/nfs/dbraw/zinc/93/05/26/415930526.db2.gz	GKYYSIIHYWCEJM-CQSZACIVSA-N	1	1	304.398	0.752	10	30		DCEEMO
CO[C@H]1C[C@@H](CN(C)C(=O)N[C@@H]2CCc3ncnn3C2)[N@H+](C)C1	ZINC000328976085	416143919	/nfs/dbraw/zinc/14/39/19/416143919.db2.gz	CXIJTQKRSREHSK-AGIUHOORSA-N	1	1	322.413	0.158	10	30		DCEEMO
CO[C@H]1C[C@@H](CN(C)C(=O)N[C@@H]2CCc3ncnn3C2)[N@@H+](C)C1	ZINC000328976085	416143923	/nfs/dbraw/zinc/14/39/23/416143923.db2.gz	CXIJTQKRSREHSK-AGIUHOORSA-N	1	1	322.413	0.158	10	30		DCEEMO
CC(C)[N@H+]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1	ZINC000329374764	416166879	/nfs/dbraw/zinc/16/68/79/416166879.db2.gz	KMIZCWQIZJNMSF-UONOGXRCSA-N	1	1	322.413	0.548	10	30		DCEEMO
C[NH+](C)C[C@H]1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329394448	416167160	/nfs/dbraw/zinc/16/71/60/416167160.db2.gz	VGFYPTUYUNTVQX-FRRDWIJNSA-N	1	1	308.386	0.016	10	30		DCEEMO
C[C@@H]1CN(C(=O)N[C@@H]2CC[N@H+]3CCCC[C@@H]23)CCS1(=O)=O	ZINC000329404502	416168334	/nfs/dbraw/zinc/16/83/34/416168334.db2.gz	CJWVBYGMKPQAPP-UPJWGTAASA-N	1	1	315.439	0.646	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)c2cc(C)cnc2N)CC1	ZINC000347087656	416212003	/nfs/dbraw/zinc/21/20/03/416212003.db2.gz	DHTZLWFDQXXSLN-UHFFFAOYSA-N	1	1	310.423	0.901	10	30		DCEEMO
C[N@H+]1CC[C@@H]2CCN(C(=O)N[C@@H]3CC(=O)N(C4CC4)C3)[C@@H]2C1	ZINC000329286614	416161116	/nfs/dbraw/zinc/16/11/16/416161116.db2.gz	OUQPPLORPIPNMC-YRGRVCCFSA-N	1	1	306.410	0.690	10	30		DCEEMO
C[C@@H]1C[C@H](N(C)C(=O)NCCN2CCNC(=O)C2)CC[N@H+]1C	ZINC000329283146	416161949	/nfs/dbraw/zinc/16/19/49/416161949.db2.gz	FOVPMFCQXRQOPT-CHWSQXEVSA-N	1	1	311.430	0.587	10	30		DCEEMO
C[C@@H]1C[N@H+](CCC(=O)Nc2sccc2C#N)CCN1CCO	ZINC000187707061	416262162	/nfs/dbraw/zinc/26/21/62/416262162.db2.gz	ABUNEDKVRCSULU-GFCCVEGCSA-N	1	1	322.434	0.947	10	30		DCEEMO
C[C@@H]1C[N@@H+](CCC(=O)Nc2sccc2C#N)CCN1CCO	ZINC000187707061	416262165	/nfs/dbraw/zinc/26/21/65/416262165.db2.gz	ABUNEDKVRCSULU-GFCCVEGCSA-N	1	1	322.434	0.947	10	30		DCEEMO
CCOCC[N@@H+]1CCN([C@@H](C)C(=O)N(C)CCC#N)C[C@H]1C	ZINC000247441767	416332754	/nfs/dbraw/zinc/33/27/54/416332754.db2.gz	ZZUGFZVGHQWKCY-CABCVRRESA-N	1	1	310.442	0.790	10	30		DCEEMO
CCOCC[N@H+]1CCN([C@@H](C)C(=O)N(C)CCC#N)C[C@H]1C	ZINC000247441767	416332755	/nfs/dbraw/zinc/33/27/55/416332755.db2.gz	ZZUGFZVGHQWKCY-CABCVRRESA-N	1	1	310.442	0.790	10	30		DCEEMO
C[N@H+](Cc1cccnc1)C[C@H]1CCN(CC(=O)NCC#N)C1	ZINC000195289698	416325851	/nfs/dbraw/zinc/32/58/51/416325851.db2.gz	XVJOACDILVDPFE-OAHLLOKOSA-N	1	1	301.394	0.475	10	30		DCEEMO
CC[NH+]1CCN(C[C@H](C)CNC(=O)c2ccc(C#N)n2C)CC1	ZINC000448978746	417113971	/nfs/dbraw/zinc/11/39/71/417113971.db2.gz	YJTQPUFMBRRLJT-CQSZACIVSA-N	1	1	317.437	0.900	10	30		DCEEMO
C=CCn1cc(C(=O)N2CCC([N@H+]3CCCOCC3)CC2)nn1	ZINC000627742141	417495738	/nfs/dbraw/zinc/49/57/38/417495738.db2.gz	KNPPEKUCHRCCMS-UHFFFAOYSA-N	1	1	319.409	0.791	10	30		DCEEMO
COC(=O)CC[N@@H+]1CCN(C(=O)c2ccc(C#N)n2C)[C@@H](C)C1	ZINC000450399202	267361635	/nfs/dbraw/zinc/36/16/35/267361635.db2.gz	CBHWHCHUIDRTAJ-LBPRGKRZSA-N	1	1	318.377	0.606	10	30		DCEEMO
COC(=O)CC[N@H+]1CCN(C(=O)c2ccc(C#N)n2C)[C@@H](C)C1	ZINC000450399202	267361638	/nfs/dbraw/zinc/36/16/38/267361638.db2.gz	CBHWHCHUIDRTAJ-LBPRGKRZSA-N	1	1	318.377	0.606	10	30		DCEEMO
C[C@@H](C(=O)N1CCN(C2CC2)[C@H](C#N)C1)[NH+]1CCSCC1	ZINC000366712556	274193771	/nfs/dbraw/zinc/19/37/71/274193771.db2.gz	YFORWAVDKKAHJO-GXTWGEPZSA-N	1	1	308.451	0.622	10	30		DCEEMO
Cn1c(NC[C@H]2CCCn3cc[nH+]c32)c(C#N)c(=O)n(C)c1=O	ZINC000369765988	274887212	/nfs/dbraw/zinc/88/72/12/274887212.db2.gz	JGSBDZFCXBHUCV-SNVBAGLBSA-N	1	1	314.349	0.142	10	30		DCEEMO
CCN(CCC#N)C(=O)C[N@@H+]1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1	ZINC000299741938	279172405	/nfs/dbraw/zinc/17/24/05/279172405.db2.gz	HVJGHLWRBAKBDE-NXEZZACHSA-N	1	1	320.315	0.344	10	30		DCEEMO
CCN(CCC#N)C(=O)C[N@H+]1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1	ZINC000299741938	279172406	/nfs/dbraw/zinc/17/24/06/279172406.db2.gz	HVJGHLWRBAKBDE-NXEZZACHSA-N	1	1	320.315	0.344	10	30		DCEEMO
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CC[N@@H+]2CCCC[C@H]2C1	ZINC000363624530	279215001	/nfs/dbraw/zinc/21/50/01/279215001.db2.gz	GRZMBMHMKFRKOQ-KBPBESRZSA-N	1	1	314.455	0.883	10	30		DCEEMO
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CC[N@H+]2CCCC[C@H]2C1	ZINC000363624530	279215004	/nfs/dbraw/zinc/21/50/04/279215004.db2.gz	GRZMBMHMKFRKOQ-KBPBESRZSA-N	1	1	314.455	0.883	10	30		DCEEMO
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C[C@@H]1C[N@@H+](C[C@@H](C#N)CCC#N)C[C@H]1C(=O)N1CCOCC1	ZINC000408473778	239268944	/nfs/dbraw/zinc/26/89/44/239268944.db2.gz	ICZVTBKOGBHQOL-RBSFLKMASA-N	1	1	304.394	0.857	10	30		DCEEMO
CCN1CCC[C@@H]1CNC(=[NH+]C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261699485	285253570	/nfs/dbraw/zinc/25/35/70/285253570.db2.gz	FYTNHZUSKLKLJA-PBHICJAKSA-N	1	1	321.469	0.648	10	30		DCEEMO
N#Cc1ccc(C(=O)NCC(=O)N2CC[N@H+]3CCC[C@@H]3C2)cc1	ZINC000171117183	396107273	/nfs/dbraw/zinc/10/72/73/396107273.db2.gz	BEGKLXZDKDKOCB-OAHLLOKOSA-N	1	1	312.373	0.595	10	30		DCEEMO
CC(=O)N[C@@H]1CCC[N@@H+](C[C@H](O)COc2ccc(C#N)cc2)C1	ZINC000076513041	396205403	/nfs/dbraw/zinc/20/54/03/396205403.db2.gz	YNUBHYVLVWHCNN-CVEARBPZSA-N	1	1	317.389	0.898	10	30		DCEEMO
C=CCN(CC=C)C(=O)C[N@@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000177248327	396170184	/nfs/dbraw/zinc/17/01/84/396170184.db2.gz	YGKYIYXNFCUWTF-CVEARBPZSA-N	1	1	307.438	0.840	10	30		DCEEMO
Cn1cc(C[N@@H+]2CC[C@@H](S(=O)(=O)N3CCCC3)C2)cc1C#N	ZINC000191447942	396419449	/nfs/dbraw/zinc/41/94/49/396419449.db2.gz	IZFOJDMCFAKGLE-OAHLLOKOSA-N	1	1	322.434	0.897	10	30		DCEEMO
Cn1cc(C[N@H+]2CC[C@@H](S(=O)(=O)N3CCCC3)C2)cc1C#N	ZINC000191447942	396419452	/nfs/dbraw/zinc/41/94/52/396419452.db2.gz	IZFOJDMCFAKGLE-OAHLLOKOSA-N	1	1	322.434	0.897	10	30		DCEEMO
C=C(C)C[C@H](NS(=O)(=O)CC1([NH+](C)C)CC1)C(=O)OC	ZINC000601501643	397154339	/nfs/dbraw/zinc/15/43/39/397154339.db2.gz	OJUIYZXJIJLLCG-NSHDSACASA-N	1	1	304.412	0.508	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCOC[C@@H]2CCCO2)CC1	ZINC000607357298	397701386	/nfs/dbraw/zinc/70/13/86/397701386.db2.gz	CRDZQNYNLCVLET-HNNXBMFYSA-N	1	1	311.426	0.102	10	30		DCEEMO
C[C@@H]1CC[C@H](C(N)=O)C[N@H+]1C[C@H](O)COc1ccc(C#N)cc1	ZINC000066457660	158035692	/nfs/dbraw/zinc/03/56/92/158035692.db2.gz	ABCVLBMFJJRQFC-SNPRPXQTSA-N	1	1	317.389	0.884	10	30		DCEEMO
N#Cc1ccc([C@H](O)C[N@H+]2CC[C@H](N3CCOCC3)C2)cc1	ZINC000170812255	158377078	/nfs/dbraw/zinc/37/70/78/158377078.db2.gz	RIADLMMFRRUACN-DLBZAZTESA-N	1	1	301.390	0.998	10	30		DCEEMO
CC[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)CC[N@@H+]1C[C@@H](C)O	ZINC000165727768	287203387	/nfs/dbraw/zinc/20/33/87/287203387.db2.gz	FYTXLABLWZKSAZ-CHWSQXEVSA-N	1	1	315.439	0.397	10	30		DCEEMO
CC[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)CC[N@H+]1C[C@@H](C)O	ZINC000165727768	287203389	/nfs/dbraw/zinc/20/33/89/287203389.db2.gz	FYTXLABLWZKSAZ-CHWSQXEVSA-N	1	1	315.439	0.397	10	30		DCEEMO
COC[C@H]1C[C@@H](OC)C[N@@H+]1CC(=O)NCc1ccc(C#N)cc1	ZINC000344385625	415900637	/nfs/dbraw/zinc/90/06/37/415900637.db2.gz	QMJSMAOTOIDZPU-HZPDHXFCSA-N	1	1	317.389	0.910	10	30		DCEEMO
COC[C@H]1C[C@@H](OC)C[N@H+]1CC(=O)NCc1ccc(C#N)cc1	ZINC000344385625	415900642	/nfs/dbraw/zinc/90/06/42/415900642.db2.gz	QMJSMAOTOIDZPU-HZPDHXFCSA-N	1	1	317.389	0.910	10	30		DCEEMO
CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@@H](C)[C@H](O)C2)CC1	ZINC000305780907	416105069	/nfs/dbraw/zinc/10/50/69/416105069.db2.gz	TZGLUUJXQRQJKM-OWCLPIDISA-N	1	1	322.453	0.381	10	30		DCEEMO
CC[N@H+]1CC[C@H]2OCCN(S(=O)(=O)CC3(C#N)CC3)[C@H]2C1	ZINC000328817418	416134307	/nfs/dbraw/zinc/13/43/07/416134307.db2.gz	GVDUHVIPXQFCOB-QWHCGFSZSA-N	1	1	313.423	0.415	10	30		DCEEMO
CC(C)[NH+]1CCC([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)CC1	ZINC000328962091	416141148	/nfs/dbraw/zinc/14/11/48/416141148.db2.gz	LAAZQCMUTCIFHT-UONOGXRCSA-N	1	1	322.413	0.594	10	30		DCEEMO
C[C@@H]1C[C@H](NC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC[N@H+]1C	ZINC000329054396	416146985	/nfs/dbraw/zinc/14/69/85/416146985.db2.gz	LQYLZFKQPIQLEV-FVCCEPFGSA-N	1	1	308.386	0.204	10	30		DCEEMO
C[C@@H]1C[C@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)CC[N@@H+]1C	ZINC000329054396	416146987	/nfs/dbraw/zinc/14/69/87/416146987.db2.gz	LQYLZFKQPIQLEV-FVCCEPFGSA-N	1	1	308.386	0.204	10	30		DCEEMO
C[C@@H]1C[C@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)CC[N@H+]1C	ZINC000329054396	416146988	/nfs/dbraw/zinc/14/69/88/416146988.db2.gz	LQYLZFKQPIQLEV-FVCCEPFGSA-N	1	1	308.386	0.204	10	30		DCEEMO
CC(C)C[N@H+]1CCO[C@@H](CNC(=O)c2cc(C#N)cn2C)C1	ZINC000177662936	416150044	/nfs/dbraw/zinc/15/00/44/416150044.db2.gz	CYYHTMDKHUUEGD-AWEZNQCLSA-N	1	1	304.394	0.983	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H](C(=O)N2CCCC2)C1	ZINC000330715727	416233127	/nfs/dbraw/zinc/23/31/27/416233127.db2.gz	CIVHPCXXIQVKCD-ZDUSSCGKSA-N	1	1	322.409	0.537	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](Cc2ccc(CO)cc2)CC1	ZINC000351970801	416284502	/nfs/dbraw/zinc/28/45/02/416284502.db2.gz	JKBFMJBERSUDIO-UHFFFAOYSA-N	1	1	303.406	0.599	10	30		DCEEMO
C#CCn1ccc(CN(CCOC)C(=O)[C@@H]2CCC[N@H+]2C)n1	ZINC000491279270	416592883	/nfs/dbraw/zinc/59/28/83/416592883.db2.gz	XNJUNQCOMQMPST-HNNXBMFYSA-N	1	1	304.394	0.586	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1C[C@H](C)[N@H+](CC)C[C@H]1C	ZINC000425908066	416735576	/nfs/dbraw/zinc/73/55/76/416735576.db2.gz	FOFSRABIMNULMA-XGUBFFRZSA-N	1	1	323.437	0.635	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1C[C@H](C)[N@@H+](CC)C[C@H]1C	ZINC000425908066	416735580	/nfs/dbraw/zinc/73/55/80/416735580.db2.gz	FOFSRABIMNULMA-XGUBFFRZSA-N	1	1	323.437	0.635	10	30		DCEEMO
C=C[C@](C)(O)C(=O)NC[C@H]1C[N@H+](C)CCN1Cc1ccccc1	ZINC000620721415	417267956	/nfs/dbraw/zinc/26/79/56/417267956.db2.gz	DPLWBAFFARFDAN-WMZOPIPTSA-N	1	1	317.433	0.856	10	30		DCEEMO
C=C[C@](C)(O)C(=O)NC[C@H]1C[N@@H+](C)CCN1Cc1ccccc1	ZINC000620721415	417267962	/nfs/dbraw/zinc/26/79/62/417267962.db2.gz	DPLWBAFFARFDAN-WMZOPIPTSA-N	1	1	317.433	0.856	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)SC[C@@H]1C[N@H+](C)CCO1	ZINC000570161349	417322462	/nfs/dbraw/zinc/32/24/62/417322462.db2.gz	JUYMFLZCCWAZFP-MNOVXSKESA-N	1	1	301.412	0.451	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)SC[C@@H]1C[N@@H+](C)CCO1	ZINC000570161349	417322468	/nfs/dbraw/zinc/32/24/68/417322468.db2.gz	JUYMFLZCCWAZFP-MNOVXSKESA-N	1	1	301.412	0.451	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NCCN1CC[N@H+](C)C(C)(C)C1	ZINC000575041574	417500721	/nfs/dbraw/zinc/50/07/21/417500721.db2.gz	QJKYESNKPXZFAO-GJZGRUSLSA-N	1	1	324.469	0.903	10	30		DCEEMO
C[NH+]1CCN(C(=O)CCNC(=O)Cc2cccc(C#N)c2)CC1	ZINC000531392529	417622112	/nfs/dbraw/zinc/62/21/12/417622112.db2.gz	BATXWRUKPCEDDL-UHFFFAOYSA-N	1	1	314.389	0.381	10	30		DCEEMO
CC[N@@H+](CCO)CCNC(=O)[C@@H](C)Oc1ccccc1C#N	ZINC000183935403	261117260	/nfs/dbraw/zinc/11/72/60/261117260.db2.gz	IWACWGHSLSGDOB-CYBMUJFWSA-N	1	1	305.378	0.756	10	30		DCEEMO
C[NH+]1CCN(C(=O)[C@@H]2CCCN2c2nccc(C#N)n2)CC1	ZINC000408452629	277093513	/nfs/dbraw/zinc/09/35/13/277093513.db2.gz	NTKMDLQZEDADEV-ZDUSSCGKSA-N	1	1	300.366	0.091	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)o3)[C@H]2C1	ZINC000286598557	277154346	/nfs/dbraw/zinc/15/43/46/277154346.db2.gz	GVOUBYFHRQBZQL-RYUDHWBXSA-N	1	1	311.363	0.245	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)o3)[C@H]2C1	ZINC000286598557	277154347	/nfs/dbraw/zinc/15/43/47/277154347.db2.gz	GVOUBYFHRQBZQL-RYUDHWBXSA-N	1	1	311.363	0.245	10	30		DCEEMO
C[C@H](C(=O)N(C)CCC#N)[N@@H+]1CCCN(c2cccnn2)CC1	ZINC000105799205	332254368	/nfs/dbraw/zinc/25/43/68/332254368.db2.gz	CTPBXFBPBPGKMG-CQSZACIVSA-N	1	1	316.409	0.749	10	30		DCEEMO
C[C@H](C(=O)N(C)CCC#N)[N@H+]1CCCN(c2cccnn2)CC1	ZINC000105799205	332254370	/nfs/dbraw/zinc/25/43/70/332254370.db2.gz	CTPBXFBPBPGKMG-CQSZACIVSA-N	1	1	316.409	0.749	10	30		DCEEMO
Cc1noc([C@H]2C[C@@H](O)CN2C(=O)NC[C@H]2CCC[N@@H+]2C)n1	ZINC000329960326	336100001	/nfs/dbraw/zinc/10/00/01/336100001.db2.gz	ROENWZXPQFOATG-IJLUTSLNSA-N	1	1	309.370	0.494	10	30		DCEEMO
CC(=O)N1CCC[C@@H](CNC(=O)N2CC[NH+](C3CC3)CC2)C1	ZINC000329997699	336104307	/nfs/dbraw/zinc/10/43/07/336104307.db2.gz	QZFOPZUUZLEIIV-AWEZNQCLSA-N	1	1	308.426	0.939	10	30		DCEEMO
CC[C@@H]1CN(CCC(=O)N(C)CCC#N)CC[N@H+]1C[C@H](C)O	ZINC000245676813	341308862	/nfs/dbraw/zinc/30/88/62/341308862.db2.gz	JELSRGFCDGDOAS-LSDHHAIUSA-N	1	1	310.442	0.526	10	30		DCEEMO
CC[C@@H]1C[N@H+](CCC(=O)N(C)CCC#N)CCN1C[C@H](C)O	ZINC000245676813	341308863	/nfs/dbraw/zinc/30/88/63/341308863.db2.gz	JELSRGFCDGDOAS-LSDHHAIUSA-N	1	1	310.442	0.526	10	30		DCEEMO
CC[C@@H]1C[N@@H+](CCC(=O)N(C)CCC#N)CCN1C[C@H](C)O	ZINC000245676813	341308864	/nfs/dbraw/zinc/30/88/64/341308864.db2.gz	JELSRGFCDGDOAS-LSDHHAIUSA-N	1	1	310.442	0.526	10	30		DCEEMO
C[C@@H]1CN(CCC(=O)Nc2ccccc2C#N)CC[N@H+]1CCO	ZINC000187657400	534461160	/nfs/dbraw/zinc/46/11/60/534461160.db2.gz	AQRDLMVSTSMQOU-CQSZACIVSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@@H]1C[N@H+](CCC(=O)Nc2ccccc2C#N)CCN1CCO	ZINC000187657400	534461164	/nfs/dbraw/zinc/46/11/64/534461164.db2.gz	AQRDLMVSTSMQOU-CQSZACIVSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@@H]1C[N@@H+](CCC(=O)Nc2ccccc2C#N)CCN1CCO	ZINC000187657400	534461168	/nfs/dbraw/zinc/46/11/68/534461168.db2.gz	AQRDLMVSTSMQOU-CQSZACIVSA-N	1	1	316.405	0.885	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@@H]1CCC[N@@H+]1CCCO	ZINC000425873653	534592531	/nfs/dbraw/zinc/59/25/31/534592531.db2.gz	KRZFEDGJEVACDF-KKUMJFAQSA-N	1	1	311.426	0.724	10	30		DCEEMO
C[NH+]=C(NCC(C)(C)N(C)C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261666622	526348872	/nfs/dbraw/zinc/34/88/72/526348872.db2.gz	BMQLNDWLCDTDQV-INIZCTEOSA-N	1	1	309.458	0.504	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1	ZINC000246318590	526610807	/nfs/dbraw/zinc/61/08/07/526610807.db2.gz	CWOHDQYPTVDCTI-HZSPNIEDSA-N	1	1	324.425	0.039	10	30		DCEEMO
C=CCNC(=O)[C@@H](C)[N@@H+]1CCCN(c2ccc(C)nn2)CC1	ZINC000247066133	526622832	/nfs/dbraw/zinc/62/28/32/526622832.db2.gz	GGUADFKVXKNMEG-CQSZACIVSA-N	1	1	303.410	0.988	10	30		DCEEMO
C=CCNC(=O)[C@@H](C)[N@H+]1CCCN(c2ccc(C)nn2)CC1	ZINC000247066133	526622839	/nfs/dbraw/zinc/62/28/39/526622839.db2.gz	GGUADFKVXKNMEG-CQSZACIVSA-N	1	1	303.410	0.988	10	30		DCEEMO
C#CCOc1ccccc1NC(=O)C(=O)NC[C@@H]1CCC[N@@H+]1C	ZINC000184305452	527131249	/nfs/dbraw/zinc/13/12/49/527131249.db2.gz	CCGSPJFQTGNKBP-ZDUSSCGKSA-N	1	1	315.373	0.848	10	30		DCEEMO
C#CCSCCNC(=O)N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1	ZINC000175806729	527142373	/nfs/dbraw/zinc/14/23/73/527142373.db2.gz	YWZSPRDVXYWIKE-KBPBESRZSA-N	1	1	311.451	0.715	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)N[C@@H]1CCCC[C@@H]1[NH+]1CCOCC1	ZINC000363775433	527199443	/nfs/dbraw/zinc/19/94/43/527199443.db2.gz	GVITWTQYIPVOTD-KFWWJZLASA-N	1	1	311.426	0.866	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)CN1CC[N@H+](CCOC)[C@@H](C)C1	ZINC000247378195	528693115	/nfs/dbraw/zinc/69/31/15/528693115.db2.gz	VPKQOLRTWXXNFV-CABCVRRESA-N	1	1	310.442	0.647	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)CN1CC[N@@H+](CCOC)[C@@H](C)C1	ZINC000247378195	528693120	/nfs/dbraw/zinc/69/31/20/528693120.db2.gz	VPKQOLRTWXXNFV-CABCVRRESA-N	1	1	310.442	0.647	10	30		DCEEMO
Cc1nnc2n1C[C@H](C[NH+]=C([O-])N1CC[N@H+]3CCC[C@H]3C1)CC2	ZINC000329614884	546051693	/nfs/dbraw/zinc/05/16/93/546051693.db2.gz	DCPKLUHJRQGNDH-KBPBESRZSA-N	1	1	318.425	0.843	10	30		DCEEMO
Cc1nnc2n1C[C@H](CNC(=O)N1CC[N@@H+]3CCC[C@H]3C1)CC2	ZINC000329614884	546051696	/nfs/dbraw/zinc/05/16/96/546051696.db2.gz	DCPKLUHJRQGNDH-KBPBESRZSA-N	1	1	318.425	0.843	10	30		DCEEMO
Cc1nnc2n1C[C@H](CNC(=O)N1CC[N@H+]3CCC[C@H]3C1)CC2	ZINC000329614884	546051698	/nfs/dbraw/zinc/05/16/98/546051698.db2.gz	DCPKLUHJRQGNDH-KBPBESRZSA-N	1	1	318.425	0.843	10	30		DCEEMO
C=CCOC[C@@H]1NC(=O)N(C[C@H]2CCC[N@@H+]2CCOC)C1=O	ZINC000348402044	663781584	/nfs/dbraw/zinc/78/15/84/663781584.db2.gz	YULHRFZLFGSBHK-OLZOCXBDSA-N	1	1	311.382	0.220	10	30		DCEEMO
C=C(Br)CNC(=O)N1CC[NH+](C[C@@H](O)CC)CC1	ZINC000184968926	666310154	/nfs/dbraw/zinc/31/01/54/666310154.db2.gz	DXSPZYDPHXJUKZ-NSHDSACASA-N	1	1	320.231	0.993	10	30		DCEEMO
CCCNC(=O)C[NH2+]CCS(=O)(=O)c1cccc(C#N)c1	ZINC000163069734	1182497003	/nfs/dbraw/zinc/49/70/03/1182497003.db2.gz	YOKTXZMPPGUKMF-UHFFFAOYSA-N	1	1	309.391	0.448	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)CC(C)(C)CC#N)[C@@H]2C1	ZINC000408461751	529808012	/nfs/dbraw/zinc/80/80/12/529808012.db2.gz	WMIHFEALKIEDMC-CHWSQXEVSA-N	1	1	315.439	0.661	10	30		DCEEMO
CC(C)[C@@](C)(C#N)NC(=O)C[NH+]1CCC(C(=O)N(C)C)CC1	ZINC000042979390	183325584	/nfs/dbraw/zinc/32/55/84/183325584.db2.gz	SGWXZGJGRCXINO-MRXNPFEDSA-N	1	1	308.426	0.841	10	30		DCEEMO
C[C@@H](O)C[N@H+]1CCN(CC(=O)N(CCC#N)CCC#N)C[C@H]1C	ZINC000105824519	395780802	/nfs/dbraw/zinc/78/08/02/395780802.db2.gz	PHYWKVBCTRUXPR-HUUCEWRRSA-N	1	1	321.425	0.029	10	30		DCEEMO
Cn1nccc1C[NH2+]CCS(=O)(=O)c1cccc(C#N)c1	ZINC000163090079	396085847	/nfs/dbraw/zinc/08/58/47/396085847.db2.gz	BIQCVSUMLPGWSU-UHFFFAOYSA-N	1	1	304.375	0.855	10	30		DCEEMO
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CO[C@H]1C[C@@H](CO)[N@@H+](CC(=O)NCc2ccc(C#N)cc2)C1	ZINC000344653013	415966718	/nfs/dbraw/zinc/96/67/18/415966718.db2.gz	GJVCKBCMZGJRAN-GJZGRUSLSA-N	1	1	303.362	0.256	10	30		DCEEMO
[O-]C(=[NH+][C@H]1COC[C@H]1n1ccnn1)N1CC[N@H+]2CCCC[C@@H]2C1	ZINC000329393334	416167239	/nfs/dbraw/zinc/16/72/39/416167239.db2.gz	UQPBEDYPHKMUJD-HZSPNIEDSA-N	1	1	320.397	0.302	10	30		DCEEMO
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C[C@H]1CN(CC(=O)Nc2sccc2C#N)CC[N@@H+]1CCO	ZINC000187648841	200140240	/nfs/dbraw/zinc/14/02/40/200140240.db2.gz	LOIJJSYJQDDBNW-NSHDSACASA-N	1	1	308.407	0.557	10	30		DCEEMO
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C=CCCn1cc(C(=O)N2C[C@@H](C)[N@@H+](CCO)C[C@@H]2C)nn1	ZINC000424893697	397403030	/nfs/dbraw/zinc/40/30/30/397403030.db2.gz	PGIVPMREJYVVJM-OLZOCXBDSA-N	1	1	307.398	0.381	10	30		DCEEMO
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C[N@H+]1CCC[C@H]1C(=O)NCC(C)(C)N1CCS(=O)CC1	ZINC000329705082	416186003	/nfs/dbraw/zinc/18/60/03/416186003.db2.gz	JXTMFWCQCHTIAO-LBPRGKRZSA-N	1	1	301.456	0.880	10	30		DCEEMO
C[C@@H]1C[C@@H](N(C)C(=O)NCCN2CCNC(=O)C2)CC[N@H+]1C	ZINC000329283147	416161860	/nfs/dbraw/zinc/16/18/60/416161860.db2.gz	FOVPMFCQXRQOPT-OLZOCXBDSA-N	1	1	311.430	0.587	10	30		DCEEMO
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CCn1cc(O[C@@H]2C[N@H+](Cc3cc(C#N)n(C)c3)C[C@H]2O)cn1	ZINC000886079732	667729432	/nfs/dbraw/zinc/72/94/32/667729432.db2.gz	YNKAHCMKPJPYJE-HZPDHXFCSA-N	1	1	315.377	0.737	10	30		DCEEMO
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C[C@@H](C(=O)N1CC[C@H](C[N@@H+](C)CC2CC2)C1)n1cnc(C#N)n1	ZINC000619613866	397159525	/nfs/dbraw/zinc/15/95/25/397159525.db2.gz	KWLDNLFOCPHXGR-GXTWGEPZSA-N	1	1	316.409	0.901	10	30		DCEEMO
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C=CCNC(=O)NC(=O)[C@@H](C)N1CC[N@H+](CCOC)[C@H](C)C1	ZINC000247196960	526602323	/nfs/dbraw/zinc/60/23/23/526602323.db2.gz	OQSIIEQOLXDKEK-CHWSQXEVSA-N	1	1	312.414	0.039	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](CNC(=O)c2ccco2)C1	ZINC000374621980	527017324	/nfs/dbraw/zinc/01/73/24/527017324.db2.gz	RQLYNMOCPKEVTQ-KGLIPLIRSA-N	1	1	317.389	0.859	10	30		DCEEMO
C#CCSCCNC(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1	ZINC000175806746	527142442	/nfs/dbraw/zinc/14/24/42/527142442.db2.gz	YWZSPRDVXYWIKE-ZIAGYGMSSA-N	1	1	311.451	0.715	10	30		DCEEMO
C=CCCn1cc(C(=O)N2CCOC[C@@H]2[C@@H]2CCC[N@@H+]2C)nn1	ZINC000615275076	546317729	/nfs/dbraw/zinc/31/77/29/546317729.db2.gz	LEHWUJWLVBEOJT-LSDHHAIUSA-N	1	1	319.409	0.789	10	30		DCEEMO
C[NH+]=C(NCCN(C)C1CCCC1)N[C@@H]1CCC(=O)N(C)C1	ZINC000262758566	658204625	/nfs/dbraw/zinc/20/46/25/658204625.db2.gz	CLHVYLONJPCQHU-CYBMUJFWSA-N	1	1	309.458	0.647	10	30		DCEEMO
C#CCSCCNC(=O)N1CC[N@@H+](C[C@@H](C)O)[C@@H](CC)C1	ZINC000181816316	665673821	/nfs/dbraw/zinc/67/38/21/665673821.db2.gz	DVXXLLHFCQSTJQ-KGLIPLIRSA-N	1	1	313.467	0.839	10	30		DCEEMO
CON=Cc1ccc(C(=O)N2CC[NH+](C[C@H](C)O)CC2)cc1	ZINC000588529651	747408810	/nfs/dbraw/zinc/40/88/10/747408810.db2.gz	QGJPHNPFXHUXFC-ZDUSSCGKSA-N	1	1	305.378	0.806	10	30		DCEEMO
C[C@@H]1C(=O)NCCC[N@H+]1C[C@@H](O)COc1ccc(C#N)cc1	ZINC000248897037	395999383	/nfs/dbraw/zinc/99/93/83/395999383.db2.gz	BRKJSSUFBJHHMX-TZMCWYRMSA-N	1	1	303.362	0.508	10	30		DCEEMO
C[C@@H]1C(=O)NCCC[N@@H+]1C[C@@H](O)COc1ccc(C#N)cc1	ZINC000248897037	395999387	/nfs/dbraw/zinc/99/93/87/395999387.db2.gz	BRKJSSUFBJHHMX-TZMCWYRMSA-N	1	1	303.362	0.508	10	30		DCEEMO
C[N@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(F)cc1C#N	ZINC000175990045	396147913	/nfs/dbraw/zinc/14/79/13/396147913.db2.gz	ZCQDGJQGWMSXMW-LBPRGKRZSA-N	1	1	304.325	0.846	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H](C(=O)NC(C)C)C1	ZINC000595848449	396669833	/nfs/dbraw/zinc/66/98/33/396669833.db2.gz	AYEVEILIFGPPJE-GFCCVEGCSA-N	1	1	310.398	0.235	10	30		DCEEMO
CCc1nnc(N2CC[NH+]([C@H](C)CO)CC2)c(C#N)c1CC	ZINC000301625915	396716992	/nfs/dbraw/zinc/71/69/92/396716992.db2.gz	QBHGYSKWUYPTBH-GFCCVEGCSA-N	1	1	303.410	0.976	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@H]1C[N@@H+](C2CC2)C[C@@H]1C	ZINC000611648967	396902463	/nfs/dbraw/zinc/90/24/63/396902463.db2.gz	LMPPJXPAOYDGLF-JSGCOSHPSA-N	1	1	309.410	0.294	10	30		DCEEMO
C=CC[C@H]1CC[N@@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1	ZINC000625701857	396982399	/nfs/dbraw/zinc/98/23/99/396982399.db2.gz	LUAJQVSEHYBGPB-JTQLQIEISA-N	1	1	303.366	0.358	10	30		DCEEMO
C=CC[C@H]1CC[N@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1	ZINC000625701857	396982404	/nfs/dbraw/zinc/98/24/04/396982404.db2.gz	LUAJQVSEHYBGPB-JTQLQIEISA-N	1	1	303.366	0.358	10	30		DCEEMO
N#Cc1ccnc(C(=O)N[C@@H]2CCC[C@@H]2[N@H+]2CC[C@H](O)C2)c1	ZINC000591693549	396978418	/nfs/dbraw/zinc/97/84/18/396978418.db2.gz	MEORIZOSGVKLEL-GUTXKFCHSA-N	1	1	300.362	0.671	10	30		DCEEMO
Cc1[nH]c(C#N)cc1C(=O)N[C@@H]1CCC[C@@H]1[N@H+]1CC[C@H](O)C1	ZINC000591693417	396978564	/nfs/dbraw/zinc/97/85/64/396978564.db2.gz	KLVJTXDIJDRLOF-CFVMTHIKSA-N	1	1	302.378	0.912	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@H]2CC[C@@H](C1)[S@]2=O	ZINC000599631944	397490614	/nfs/dbraw/zinc/49/06/14/397490614.db2.gz	JXMPFJVAPLCGOM-OSCVLKFXSA-N	1	1	313.423	0.372	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@H]2CC[C@@H](C1)[S@]2=O	ZINC000599631944	397490619	/nfs/dbraw/zinc/49/06/19/397490619.db2.gz	JXMPFJVAPLCGOM-OSCVLKFXSA-N	1	1	313.423	0.372	10	30		DCEEMO
CC[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)N(C)C[C@@H](C)C#N	ZINC000372587715	287230453	/nfs/dbraw/zinc/23/04/53/287230453.db2.gz	RIGNXFNBUFJSSF-MJBXVCDLSA-N	1	1	314.455	0.881	10	30		DCEEMO
C[C@@H]1C[N@@H+](C)CC[C@H]1N(C)C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329250502	416158475	/nfs/dbraw/zinc/15/84/75/416158475.db2.gz	BARHWLURQLEFJL-XJFOESAGSA-N	1	1	322.413	0.404	10	30		DCEEMO
C[C@@H]1C[N@H+](C)CC[C@H]1N(C)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329250502	416158479	/nfs/dbraw/zinc/15/84/79/416158479.db2.gz	BARHWLURQLEFJL-XJFOESAGSA-N	1	1	322.413	0.404	10	30		DCEEMO
C[C@@H]1C[N@@H+](C)CC[C@H]1N(C)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329250502	416158484	/nfs/dbraw/zinc/15/84/84/416158484.db2.gz	BARHWLURQLEFJL-XJFOESAGSA-N	1	1	322.413	0.404	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCC[C@@H](Cn2cncn2)C1	ZINC000247385117	416332769	/nfs/dbraw/zinc/33/27/69/416332769.db2.gz	WIXNZZQMFCUQGC-HUUCEWRRSA-N	1	1	318.425	0.998	10	30		DCEEMO
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CC[N@H+](CCO)[C@@H](C)C1	ZINC000249546395	416334370	/nfs/dbraw/zinc/33/43/70/416334370.db2.gz	GJEKVMLQGBUZDC-UONOGXRCSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000249546395	416334371	/nfs/dbraw/zinc/33/43/71/416334371.db2.gz	GJEKVMLQGBUZDC-UONOGXRCSA-N	1	1	316.405	0.884	10	30		DCEEMO
CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1	ZINC000246530114	416332016	/nfs/dbraw/zinc/33/20/16/416332016.db2.gz	RWYVBTACQHKRLO-BFYDXBDKSA-N	1	1	322.453	0.693	10	30		DCEEMO
CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1	ZINC000246530114	416332017	/nfs/dbraw/zinc/33/20/17/416332017.db2.gz	RWYVBTACQHKRLO-BFYDXBDKSA-N	1	1	322.453	0.693	10	30		DCEEMO
C=CCN1CC[C@@H]([N@H+]2C[C@H](C(=O)OCC)C3(COC3)C2)C1=O	ZINC000451141281	417307058	/nfs/dbraw/zinc/30/70/58/417307058.db2.gz	VDDZUELOJYZFGG-CHWSQXEVSA-N	1	1	308.378	0.285	10	30		DCEEMO
C=CCN(C(=O)C[C@@H]1CC[N@H+](C)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000635402207	417652030	/nfs/dbraw/zinc/65/20/30/417652030.db2.gz	OARYCSKHVKITGR-QWHCGFSZSA-N	1	1	300.424	0.530	10	30		DCEEMO
C[C@H](C(=O)N1CCC[C@H]2C[N@@H+](C)CC[C@@H]21)n1cnc(C#N)n1	ZINC000546255954	288017596	/nfs/dbraw/zinc/01/75/96/288017596.db2.gz	XTFOSMAEBXDTIS-AGIUHOORSA-N	1	1	302.382	0.653	10	30		DCEEMO
C[C@H]1OCC[C@H]1NC(=O)N1CC[NH+](CCC(=O)N(C)C)CC1	ZINC000330204241	336124062	/nfs/dbraw/zinc/12/40/62/336124062.db2.gz	BMOMTDYELSZOFW-CHWSQXEVSA-N	1	1	312.414	0.174	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCC[N@H+](C)CCCC	ZINC000425891571	338018431	/nfs/dbraw/zinc/01/84/31/338018431.db2.gz	YQBYXMIUMUEVQC-KBPBESRZSA-N	1	1	311.426	0.542	10	30		DCEEMO
CNC(=O)CC1CCN(C(NC[C@@H]2CCCN2C)=[NH+]C)CC1	ZINC000153063468	526370365	/nfs/dbraw/zinc/37/03/65/526370365.db2.gz	LUXCQNLSLDNKDF-AWEZNQCLSA-N	1	1	309.458	0.504	10	30		DCEEMO
C[NH+]=C(NC[C@H]1CCN(C)C1)N1CCS(=O)(=O)C(C)(C)C1	ZINC000261933762	526377158	/nfs/dbraw/zinc/37/71/58/526377158.db2.gz	BZAKEKXHKLDKGK-GFCCVEGCSA-N	1	1	316.471	0.023	10	30		DCEEMO
C#CCC(CC#C)C(=O)N1CCN([C@H]2CCC[N@H+](C)C2)CC1	ZINC000376732692	526671910	/nfs/dbraw/zinc/67/19/10/526671910.db2.gz	FFLWQBJDBPEEGN-KRWDZBQOSA-N	1	1	301.434	0.888	10	30		DCEEMO
C=C(C)CS(=O)(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1	ZINC000184422989	526677161	/nfs/dbraw/zinc/67/71/61/526677161.db2.gz	BWYZLAOKBBQENN-HNNXBMFYSA-N	1	1	315.483	0.994	10	30		DCEEMO
C#C[C@H](C)NC(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1	ZINC000186028274	527340105	/nfs/dbraw/zinc/34/01/05/527340105.db2.gz	DJFWTCWCMHJHTR-LSVZVQIISA-N	1	1	304.438	0.961	10	30		DCEEMO
C=CCCOCCNC(=O)C(=O)NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2C	ZINC000356994018	527340491	/nfs/dbraw/zinc/34/04/91/527340491.db2.gz	WXYCVQFRVNDJKV-GOOCMWNKSA-N	1	1	323.437	0.827	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@@H](C)[NH+]1CCC(O)(C(=O)OCC)CC1	ZINC000267431777	527626879	/nfs/dbraw/zinc/62/68/79/527626879.db2.gz	NXYBJPIKDGJOEV-CQSZACIVSA-N	1	1	324.421	0.966	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@H](C)N1CC[N@H+](C[C@H](C)O)[C@H](C)C1	ZINC000247088091	527633855	/nfs/dbraw/zinc/63/38/55/527633855.db2.gz	HKNUTQUQEKDJOE-PMPSAXMXSA-N	1	1	309.454	0.962	10	30		DCEEMO
CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CC(=O)NC2=O)C1	ZINC000328634404	546037941	/nfs/dbraw/zinc/03/79/41/546037941.db2.gz	BJNOBPYNHNWBJW-NSHDSACASA-N	1	1	312.370	0.692	10	30		DCEEMO
Cn1cc([C@H]2CCCN2C(=O)NC[C@@H]2C[N@@H+](C)CCN2C)cn1	ZINC000329499184	546050350	/nfs/dbraw/zinc/05/03/50/546050350.db2.gz	XZWPHUYMNAZNQC-HUUCEWRRSA-N	1	1	320.441	0.717	10	30		DCEEMO
C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H]1CCCN(c2cnn(C)c2)C1	ZINC000741724356	667775554	/nfs/dbraw/zinc/77/55/54/667775554.db2.gz	VUSGNILNJQDRNA-HOCLYGCPSA-N	1	1	315.421	0.603	10	30		DCEEMO
C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H]1CCCN(c2cnn(C)c2)C1	ZINC000741724356	667775557	/nfs/dbraw/zinc/77/55/57/667775557.db2.gz	VUSGNILNJQDRNA-HOCLYGCPSA-N	1	1	315.421	0.603	10	30		DCEEMO
N#C[C@H]1CCC[C@@H]1[NH2+]CC(=O)N1CCN(C(=O)C2CC2)CC1	ZINC000408199334	239262358	/nfs/dbraw/zinc/26/23/58/239262358.db2.gz	REZFXZWTIGJNFV-KGLIPLIRSA-N	1	1	304.394	0.349	10	30		DCEEMO
N#Cc1ccc(C[N@@H+]2CCCN(CC(=O)NC(N)=O)CC2)cc1	ZINC000022850592	182336837	/nfs/dbraw/zinc/33/68/37/182336837.db2.gz	BUZTUMOWHRTEFB-UHFFFAOYSA-N	1	1	315.377	0.261	10	30		DCEEMO
N#Cc1cnc(NCCC[NH+]2CCN(c3ncccn3)CC2)cn1	ZINC000106463937	194219110	/nfs/dbraw/zinc/21/91/10/194219110.db2.gz	HUDYEIQTBWEPFO-UHFFFAOYSA-N	1	1	324.392	0.762	10	30		DCEEMO
COCCC[N@@H+](C)CCNC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000369792701	533279418	/nfs/dbraw/zinc/27/94/18/533279418.db2.gz	VSIPTHWYJOHKNR-OAHLLOKOSA-N	1	1	323.441	0.336	10	30		DCEEMO
N#Cc1cc(C(=O)NCCCC[N@@H+]2CCC[C@@H]2CO)ccn1	ZINC000193602911	395773534	/nfs/dbraw/zinc/77/35/34/395773534.db2.gz	SHBHPNPQGZEISV-OAHLLOKOSA-N	1	1	302.378	0.920	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCC(=O)N2CCCCC2)CC1	ZINC000046503695	395777778	/nfs/dbraw/zinc/77/77/78/395777778.db2.gz	NMSDTRDUPBYURD-UHFFFAOYSA-N	1	1	322.453	0.309	10	30		DCEEMO
C=CC[C@@H](CO)NC(=O)NC[C@@H](C(C)C)N1CC[NH+](C)CC1	ZINC000185300155	396324703	/nfs/dbraw/zinc/32/47/03/396324703.db2.gz	ZCYRQNLMCCQDKI-GJZGRUSLSA-N	1	1	312.458	0.495	10	30		DCEEMO
Cn1nccc1[C@H]1[C@H](CNC(=O)N2CC(CO)C2)CCC[N@H+]1C	ZINC000329515049	396845024	/nfs/dbraw/zinc/84/50/24/396845024.db2.gz	OIHIOWDQSZSQCA-DZGCQCFKSA-N	1	1	321.425	0.641	10	30		DCEEMO
C[C@H](CC#N)N(C)S(=O)(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C	ZINC000363470692	298277559	/nfs/dbraw/zinc/27/75/59/298277559.db2.gz	KFOYGQHNDNVRLU-JHJVBQTASA-N	1	1	300.428	0.634	10	30		DCEEMO
Cc1onc(CC(=O)N2CCO[C@@H]3CC[N@H+](C)C[C@H]32)c1C#N	ZINC000408065748	160026624	/nfs/dbraw/zinc/02/66/24/160026624.db2.gz	QBPAXRQOXHFOPM-ZIAGYGMSSA-N	1	1	304.350	0.329	10	30		DCEEMO
C[NH+]1CCN(C(=O)[C@H]2CCCN2c2nccc(C#N)n2)CC1	ZINC000408452623	160111268	/nfs/dbraw/zinc/11/12/68/160111268.db2.gz	NTKMDLQZEDADEV-CYBMUJFWSA-N	1	1	300.366	0.091	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)NCc1c[nH+]c(N(C)C)n1C	ZINC000286774106	415636158	/nfs/dbraw/zinc/63/61/58/415636158.db2.gz	IAJUURMVIQXXKC-UHFFFAOYSA-N	1	1	307.398	0.527	10	30		DCEEMO
C=CCCOCCNC(=O)C(=O)N(C)[C@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000289376704	415703997	/nfs/dbraw/zinc/70/39/97/415703997.db2.gz	KCPOJYVZIPLIBD-KGLIPLIRSA-N	1	1	311.426	0.636	10	30		DCEEMO
CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN(C)[C@@H](C)CC#N)C1	ZINC000129591111	415908505	/nfs/dbraw/zinc/90/85/05/415908505.db2.gz	JBAWQJIUMZLKFO-GJZGRUSLSA-N	1	1	310.442	0.693	10	30		DCEEMO
C=CC[C@@H](CO)NC(=O)C(=O)Nc1cc(C)c2[nH+]ccn2c1	ZINC000293740326	415860960	/nfs/dbraw/zinc/86/09/60/415860960.db2.gz	NNCMSBDQGZVSPM-NSHDSACASA-N	1	1	302.334	0.634	10	30		DCEEMO
CC(C)C[N@H+]1CCC[C@@H]1CNc1c(C#N)c(=O)n(C)c(=O)n1C	ZINC000131436295	415931108	/nfs/dbraw/zinc/93/11/08/415931108.db2.gz	ICPRJZFMZZXELA-GFCCVEGCSA-N	1	1	319.409	0.488	10	30		DCEEMO
C#CCOCCC(=O)N1CCCC[C@@H](N2CC[NH+](C)CC2)C1	ZINC000132235604	415932201	/nfs/dbraw/zinc/93/22/01/415932201.db2.gz	QKQZAIUEPDRNQM-MRXNPFEDSA-N	1	1	307.438	0.655	10	30		DCEEMO
CNC(=O)[C@@H]1CN(c2nc(N[C@@H]3CCCOC3)cc[nH+]2)CCO1	ZINC000328631739	416125972	/nfs/dbraw/zinc/12/59/72/416125972.db2.gz	KVLNMRVCCHANSC-NEPJUHHUSA-N	1	1	321.381	0.859	10	30		DCEEMO
CC[N@H+]1CCC[C@H](NC(=O)N2CCc3c(ncn(C)c3=O)C2)C1	ZINC000330109334	416196532	/nfs/dbraw/zinc/19/65/32/416196532.db2.gz	OZLNDIBZYKPFGN-LBPRGKRZSA-N	1	1	319.409	0.537	10	30		DCEEMO
C=CCC[C@H](CO)NC(=O)NC1CCC([NH+]2CCNCC2)CC1	ZINC000418664006	416388613	/nfs/dbraw/zinc/38/86/13/416388613.db2.gz	AJYVZQDXWAEKRM-HWOWSKLDSA-N	1	1	324.469	0.829	10	30		DCEEMO
C=CCCS(=O)(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1	ZINC000370495174	416896333	/nfs/dbraw/zinc/89/63/33/416896333.db2.gz	RJHNGHRLOAUYFK-HNNXBMFYSA-N	1	1	315.483	0.994	10	30		DCEEMO
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CC[C@H](O)C[NH+]1CCN(C(=O)N[C@@H]2CCO[C@@H]2C2CC2)CC1	ZINC000329753481	288104344	/nfs/dbraw/zinc/10/43/44/288104344.db2.gz	KBMVFKDLWHUYRD-RRFJBIMHSA-N	1	1	311.426	0.856	10	30		DCEEMO
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CC(=O)N1CCC[C@H](CNC(=O)N2CC[NH+](C3CC3)CC2)C1	ZINC000329997700	336104335	/nfs/dbraw/zinc/10/43/35/336104335.db2.gz	QZFOPZUUZLEIIV-CQSZACIVSA-N	1	1	308.426	0.939	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1CC[N@H+](C2CC2)C1	ZINC000425887750	338018414	/nfs/dbraw/zinc/01/84/14/338018414.db2.gz	RXPHMXMOFUHYAC-OBJOEFQTSA-N	1	1	307.394	0.047	10	30		DCEEMO
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C[C@@H]1CN(C(=O)COc2ccccc2C#N)CC[N@@H+]1CCO	ZINC000188777166	534306315	/nfs/dbraw/zinc/30/63/15/534306315.db2.gz	AUJXQEPLFUWAFW-CYBMUJFWSA-N	1	1	303.362	0.462	10	30		DCEEMO
C[C@@H]1CN(C(=O)COc2ccccc2C#N)CC[N@H+]1CCO	ZINC000188777166	534306317	/nfs/dbraw/zinc/30/63/17/534306317.db2.gz	AUJXQEPLFUWAFW-CYBMUJFWSA-N	1	1	303.362	0.462	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCCN(c2ccccn2)CC1	ZINC000183792841	526589596	/nfs/dbraw/zinc/58/95/96/526589596.db2.gz	DZBOEOYZYRDFLV-UHFFFAOYSA-N	1	1	317.393	0.606	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCCN(c2ccccn2)CC1	ZINC000183792841	526589600	/nfs/dbraw/zinc/58/96/00/526589600.db2.gz	DZBOEOYZYRDFLV-UHFFFAOYSA-N	1	1	317.393	0.606	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](Cc2ccncc2)C1	ZINC000368634149	526593972	/nfs/dbraw/zinc/59/39/72/526593972.db2.gz	UHVSTPYKLRRESU-CQSZACIVSA-N	1	1	302.378	0.958	10	30		DCEEMO
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Cc1oc(NC(=O)CN2CC[N@@H+](CCO)[C@@H](C)C2)c(C#N)c1C	ZINC000249535590	526776595	/nfs/dbraw/zinc/77/65/95/526776595.db2.gz	CJMUULIJWCFRFR-NSHDSACASA-N	1	1	320.393	0.705	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@@H+](C)[C@H]1CCCN(c2cccnn2)C1	ZINC000247014584	527015774	/nfs/dbraw/zinc/01/57/74/527015774.db2.gz	CHRMPESWBLDJHF-KGLIPLIRSA-N	1	1	301.394	0.515	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)[C@@H]1CC(=O)N(C[C@H]2CCC[N@@H+]2CC)C1	ZINC000248534221	527204108	/nfs/dbraw/zinc/20/41/08/527204108.db2.gz	ZPEPUPDSVMXQAX-RBSFLKMASA-N	1	1	323.437	0.372	10	30		DCEEMO
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CC[NH+]=C(NCCN(C)C(C)C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261774662	528828943	/nfs/dbraw/zinc/82/89/43/528828943.db2.gz	ONTDYUAVTKFXHS-KRWDZBQOSA-N	1	1	323.485	0.894	10	30		DCEEMO
C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cccnc1-n1ccnc1	ZINC000730275516	664673916	/nfs/dbraw/zinc/67/39/16/664673916.db2.gz	KHBHPQIOKCBRPP-HNNXBMFYSA-N	1	1	309.373	0.981	10	30		DCEEMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cccnc1-n1ccnc1	ZINC000730275516	664673917	/nfs/dbraw/zinc/67/39/17/664673917.db2.gz	KHBHPQIOKCBRPP-HNNXBMFYSA-N	1	1	309.373	0.981	10	30		DCEEMO
CC[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)CC[N@@H+]1C[C@H](C)O	ZINC000248626636	529399369	/nfs/dbraw/zinc/39/93/69/529399369.db2.gz	FYTXLABLWZKSAZ-QWHCGFSZSA-N	1	1	315.439	0.397	10	30		DCEEMO
CC[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)CC[N@H+]1C[C@H](C)O	ZINC000248626636	529399374	/nfs/dbraw/zinc/39/93/74/529399374.db2.gz	FYTXLABLWZKSAZ-QWHCGFSZSA-N	1	1	315.439	0.397	10	30		DCEEMO
CN(C)c1nc(N2CCN(C(=O)C(C)(C)C#N)CC2)cc[nH+]1	ZINC000408208596	529812925	/nfs/dbraw/zinc/81/29/25/529812925.db2.gz	ODMZBVPVRUUWOZ-UHFFFAOYSA-N	1	1	302.382	0.741	10	30		DCEEMO
C[N@H+]1CCCC[C@H]1CN1CCN(S(=O)(=O)CCC#N)CC1	ZINC000408456364	530053261	/nfs/dbraw/zinc/05/32/61/530053261.db2.gz	HZGGEJYXVYZPQN-AWEZNQCLSA-N	1	1	314.455	0.332	10	30		DCEEMO
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C[C@H](C(=O)N1CCOCC1)N1CC[NH+]([C@H]2CC[C@@H](C#N)C2)CC1	ZINC000407988078	239257729	/nfs/dbraw/zinc/25/77/29/239257729.db2.gz	CAUWQRNCRZVMGQ-OAGGEKHMSA-N	1	1	320.437	0.544	10	30		DCEEMO
CO[C@H]1C[C@H](c2nc(C)no2)[N@H+](CCC(=O)N(C)CCC#N)C1	ZINC000189316072	533302415	/nfs/dbraw/zinc/30/24/15/533302415.db2.gz	CPRAJKWZVCLAJT-QWHCGFSZSA-N	1	1	321.381	0.902	10	30		DCEEMO
CO[C@H]1C[C@H](c2nc(C)no2)[N@@H+](CCC(=O)N(C)CCC#N)C1	ZINC000189316072	533302417	/nfs/dbraw/zinc/30/24/17/533302417.db2.gz	CPRAJKWZVCLAJT-QWHCGFSZSA-N	1	1	321.381	0.902	10	30		DCEEMO
C=CC[N@H+](CCCn1c(=O)c2c(ncn2C)n(C)c1=O)C1CC1	ZINC000271463791	395867121	/nfs/dbraw/zinc/86/71/21/395867121.db2.gz	QDGBSUWPYOANFN-UHFFFAOYSA-N	1	1	317.393	0.474	10	30		DCEEMO
COC(=O)[C@H](NC[C@@H]1C[N@H+](C)CCO1)c1cccc(C#N)c1	ZINC000246637780	395954891	/nfs/dbraw/zinc/95/48/91/395954891.db2.gz	ZVPVDOHYNXIJQH-HUUCEWRRSA-N	1	1	303.362	0.693	10	30		DCEEMO
COC(=O)[C@H](NC[C@@H]1C[N@@H+](C)CCO1)c1cccc(C#N)c1	ZINC000246637780	395954893	/nfs/dbraw/zinc/95/48/93/395954893.db2.gz	ZVPVDOHYNXIJQH-HUUCEWRRSA-N	1	1	303.362	0.693	10	30		DCEEMO
C[C@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1ccc(C#N)nc1	ZINC000247315572	395971742	/nfs/dbraw/zinc/97/17/42/395971742.db2.gz	OHGFTZYKJYSYJA-AAEUAGOBSA-N	1	1	306.391	0.810	10	30		DCEEMO
C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)N2CC[C@@H]3CC[N@@H+](C)C[C@@H]32)CC1=O	ZINC000329247139	396841378	/nfs/dbraw/zinc/84/13/78/396841378.db2.gz	BBBVADWUOGDZKK-SEBNEYGDSA-N	1	1	320.437	0.936	10	30		DCEEMO
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COC[C@]1(C(N)=O)CCC[N@@H+]1CCOc1ccccc1C#N	ZINC000591646401	396962912	/nfs/dbraw/zinc/96/29/12/396962912.db2.gz	DFYRLZUPWVLBOD-INIZCTEOSA-N	1	1	303.362	0.903	10	30		DCEEMO
COC[C@]1(C(N)=O)CCC[N@H+]1CCOc1ccccc1C#N	ZINC000591646401	396962915	/nfs/dbraw/zinc/96/29/15/396962915.db2.gz	DFYRLZUPWVLBOD-INIZCTEOSA-N	1	1	303.362	0.903	10	30		DCEEMO
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C=CCn1cc(CNC(=O)NC[C@@H]2CCC[N@@H+]2CCOC)nn1	ZINC000425457150	397405956	/nfs/dbraw/zinc/40/59/56/397405956.db2.gz	YBTVWBNJRSIALS-AWEZNQCLSA-N	1	1	322.413	0.374	10	30		DCEEMO
C=CCCn1cc(CN2CC[N@H+](CCC(=O)OC)C[C@@H]2C)nn1	ZINC000593970535	397488475	/nfs/dbraw/zinc/48/84/75/397488475.db2.gz	MOWQNVQIGOUSAG-AWEZNQCLSA-N	1	1	321.425	0.923	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCC[C@@H](n2ccnn2)CC1	ZINC000602886713	397512438	/nfs/dbraw/zinc/51/24/38/397512438.db2.gz	CQCSLGIDNPTBAO-CHWSQXEVSA-N	1	1	320.397	0.705	10	30		DCEEMO
Cn1nc2c(cc1=O)C[N@@H+](Cc1cnc3ccc(C#N)cn13)CC2	ZINC000093756253	158120470	/nfs/dbraw/zinc/12/04/70/158120470.db2.gz	OVHRBTOWLIHCAC-UHFFFAOYSA-N	1	1	320.356	0.858	10	30		DCEEMO
Cn1nc2c(cc1=O)C[N@H+](Cc1cnc3ccc(C#N)cn13)CC2	ZINC000093756253	158120472	/nfs/dbraw/zinc/12/04/72/158120472.db2.gz	OVHRBTOWLIHCAC-UHFFFAOYSA-N	1	1	320.356	0.858	10	30		DCEEMO
C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CC[N@H+]1CCO	ZINC000249550358	287113652	/nfs/dbraw/zinc/11/36/52/287113652.db2.gz	HSWACPUCOKEXMD-GDBMZVCRSA-N	1	1	319.405	0.296	10	30		DCEEMO
C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc(C#N)cc2)CCN1CCO	ZINC000249550358	287113654	/nfs/dbraw/zinc/11/36/54/287113654.db2.gz	HSWACPUCOKEXMD-GDBMZVCRSA-N	1	1	319.405	0.296	10	30		DCEEMO
C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc(C#N)cc2)CCN1CCO	ZINC000249550358	287113656	/nfs/dbraw/zinc/11/36/56/287113656.db2.gz	HSWACPUCOKEXMD-GDBMZVCRSA-N	1	1	319.405	0.296	10	30		DCEEMO
CN(CCC#N)C(=O)CC[N@H+]1CCCC[C@H]1CN1CCOCC1	ZINC000092798256	415544515	/nfs/dbraw/zinc/54/45/15/415544515.db2.gz	SAKREAWPMPCHLN-INIZCTEOSA-N	1	1	322.453	0.935	10	30		DCEEMO
C=CCNC(=O)[C@H](C)[N@@H+]1CCCN(c2ccc(C)nn2)CC1	ZINC000105801162	415630706	/nfs/dbraw/zinc/63/07/06/415630706.db2.gz	GGUADFKVXKNMEG-AWEZNQCLSA-N	1	1	303.410	0.988	10	30		DCEEMO
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CCC(=O)N1CSC[C@@H]1C(=O)NC[C@H]1C[N@@H+](C)CCN1C	ZINC000329364985	416165776	/nfs/dbraw/zinc/16/57/76/416165776.db2.gz	JTKGJRVPWHTVJX-NWDGAFQWSA-N	1	1	314.455	0.500	10	30		DCEEMO
C[C@@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000365945412	416613376	/nfs/dbraw/zinc/61/33/76/416613376.db2.gz	HWGQQKIBIQOVGQ-DAXOMENPSA-N	1	1	317.437	0.851	10	30		DCEEMO
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C[C@H]1CN(C(=O)c2ccc(C#N)n2C)CC[N@H+]1CC(C)(C)O	ZINC000450986946	417291514	/nfs/dbraw/zinc/29/15/14/417291514.db2.gz	IVUKRYOZRBTMST-LBPRGKRZSA-N	1	1	304.394	0.814	10	30		DCEEMO
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CC[N@H+]1CCC[C@H](NC(=O)c2cn(Cc3noc(C)n3)nn2)C1	ZINC000329873226	336091318	/nfs/dbraw/zinc/09/13/18/336091318.db2.gz	DRJJAUKPGTWZHG-NSHDSACASA-N	1	1	319.369	0.807	10	30		DCEEMO
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C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H](n2cc(C)cn2)C1	ZINC000105899494	337386884	/nfs/dbraw/zinc/38/68/84/337386884.db2.gz	YXOBUSJGPJOGOC-CYBMUJFWSA-N	1	1	305.382	0.840	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CC[NH+](CC(C)C)CC1	ZINC000425906971	338018703	/nfs/dbraw/zinc/01/87/03/338018703.db2.gz	AOVOFIJBKHMRNN-GJZGRUSLSA-N	1	1	323.437	0.494	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CC[N@@H+](C)C[C@@H]1C(C)C	ZINC000425910739	338018883	/nfs/dbraw/zinc/01/88/83/338018883.db2.gz	XWKOUSFOJIEWEZ-ZNMIVQPWSA-N	1	1	323.437	0.492	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CC[N@H+](C)C[C@@H]1C(C)C	ZINC000425910739	338018884	/nfs/dbraw/zinc/01/88/84/338018884.db2.gz	XWKOUSFOJIEWEZ-ZNMIVQPWSA-N	1	1	323.437	0.492	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCC(=O)N2CCC[C@H]2C)CC1	ZINC000438792989	338352232	/nfs/dbraw/zinc/35/22/32/338352232.db2.gz	PPQXEWCGGLXXPB-OAHLLOKOSA-N	1	1	322.453	0.307	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N1CC[NH+](CCOCC)CC1	ZINC000425864181	534592095	/nfs/dbraw/zinc/59/20/95/534592095.db2.gz	ZDGQYBUGNVAWQO-GJZGRUSLSA-N	1	1	311.426	0.941	10	30		DCEEMO
C[NH+]=C(NC[C@H](O)C(F)(F)F)N1CC[C@@H](N2CC=CC2)C1	ZINC000262772573	526376042	/nfs/dbraw/zinc/37/60/42/526376042.db2.gz	IFDMBOXUHZBKFS-MNOVXSKESA-N	1	1	306.332	0.431	10	30		DCEEMO
C[NH+]=C(NCCN(C)C(C)C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261757771	526413246	/nfs/dbraw/zinc/41/32/46/526413246.db2.gz	MPSMICLMNRGEFC-INIZCTEOSA-N	1	1	309.458	0.504	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCc2cc[nH]c(=O)c2C1	ZINC000276915084	526603561	/nfs/dbraw/zinc/60/35/61/526603561.db2.gz	JUHOMLDWNLYBRS-SNVBAGLBSA-N	1	1	304.350	0.546	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCc2cc[nH]c(=O)c2C1	ZINC000276915084	526603565	/nfs/dbraw/zinc/60/35/65/526603565.db2.gz	JUHOMLDWNLYBRS-SNVBAGLBSA-N	1	1	304.350	0.546	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)N[C@@H]1CC[N@H+](C2CCN(C)CC2)C1	ZINC000364945227	527198400	/nfs/dbraw/zinc/19/84/00/527198400.db2.gz	PVYCGXBXIOWETM-ZIAGYGMSSA-N	1	1	310.442	0.391	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)N[C@@H]1CCN(C2CC[NH+](C)CC2)C1	ZINC000364945227	527198406	/nfs/dbraw/zinc/19/84/06/527198406.db2.gz	PVYCGXBXIOWETM-ZIAGYGMSSA-N	1	1	310.442	0.391	10	30		DCEEMO
CCN(CCC#N)C(=O)C[N@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1	ZINC000177244703	528363012	/nfs/dbraw/zinc/36/30/12/528363012.db2.gz	WJQXQVCZLIKJIT-HUUCEWRRSA-N	1	1	308.426	0.401	10	30		DCEEMO
CC[NH+]=C(NCCN(C)C(C)C)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261774663	528828436	/nfs/dbraw/zinc/82/84/36/528828436.db2.gz	ONTDYUAVTKFXHS-QGZVFWFLSA-N	1	1	323.485	0.894	10	30		DCEEMO
O=C(N[C@@H]1CC[N@H+](C2CC2)C1)N1CCN(c2cccnn2)CC1	ZINC000329272564	546044868	/nfs/dbraw/zinc/04/48/68/546044868.db2.gz	AFBMLYWMLDJXBH-CYBMUJFWSA-N	1	1	316.409	0.749	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@@H+](CCCOc2ccc(C#N)cc2)C1	ZINC000172022472	664614985	/nfs/dbraw/zinc/61/49/85/664614985.db2.gz	WDHWQFLYNXRVNM-AWEZNQCLSA-N	1	1	323.418	0.951	10	30		DCEEMO
C#CCC[NH+]1CCN(CC(=O)N2CCO[C@H]3CCCC[C@H]32)CC1	ZINC000127288666	668761371	/nfs/dbraw/zinc/76/13/71/668761371.db2.gz	WRUSMFSDJARYAS-SJORKVTESA-N	1	1	319.449	0.797	10	30		DCEEMO
C[C@@H](CNC(=O)c1cc(C#N)cn1C)CN1CC[NH+](C)CC1	ZINC000081758484	192320856	/nfs/dbraw/zinc/32/08/56/192320856.db2.gz	XWLNUYUDGRLFDC-ZDUSSCGKSA-N	1	1	303.410	0.510	10	30		DCEEMO
N#CCCN(CCC#N)C(=O)CN1CCC[N@H+](C2CC2)CC1	ZINC000172347108	237146991	/nfs/dbraw/zinc/14/69/91/237146991.db2.gz	PEDIHXNMDJDTCP-UHFFFAOYSA-N	1	1	303.410	0.812	10	30		DCEEMO
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[N@H+](CCO)[C@H](C)C1	ZINC000187718881	200148264	/nfs/dbraw/zinc/14/82/64/200148264.db2.gz	GJEKVMLQGBUZDC-KGLIPLIRSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[N@@H+](CCO)[C@H](C)C1	ZINC000187718881	200148266	/nfs/dbraw/zinc/14/82/66/200148266.db2.gz	GJEKVMLQGBUZDC-KGLIPLIRSA-N	1	1	316.405	0.884	10	30		DCEEMO
COC1CCN(C(C)(C)CNC(=[NH2+])N2CCO[C@H](C)C2)CC1	ZINC000262488278	238175856	/nfs/dbraw/zinc/17/58/56/238175856.db2.gz	UBNXUXBRFYFRNR-CYBMUJFWSA-N	1	1	312.458	0.911	10	30		DCEEMO
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2[N@@H+]1C	ZINC000248008866	257111596	/nfs/dbraw/zinc/11/15/96/257111596.db2.gz	CZZYJEHMDHYXGZ-SOUVJXGZSA-N	1	1	312.373	0.449	10	30		DCEEMO
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2[N@H+]1C	ZINC000248008866	257111597	/nfs/dbraw/zinc/11/15/97/257111597.db2.gz	CZZYJEHMDHYXGZ-SOUVJXGZSA-N	1	1	312.373	0.449	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)cc3)[C@@H]2C1	ZINC000285098363	131137841	/nfs/dbraw/zinc/13/78/41/131137841.db2.gz	PXRKPGIBUHHNOW-CABCVRRESA-N	1	1	321.402	0.652	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)cc3)[C@@H]2C1	ZINC000285098363	131137843	/nfs/dbraw/zinc/13/78/43/131137843.db2.gz	PXRKPGIBUHHNOW-CABCVRRESA-N	1	1	321.402	0.652	10	30		DCEEMO
C[C@H]1C[N@@H+](CC(C)(C)O)CCN1C(=O)c1ccnc(C#N)c1	ZINC000194061325	395786873	/nfs/dbraw/zinc/78/68/73/395786873.db2.gz	RUARTLACUPILFH-LBPRGKRZSA-N	1	1	302.378	0.870	10	30		DCEEMO
C[C@@H](C(=O)N(C)CCC#N)[N@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000177248858	396170310	/nfs/dbraw/zinc/17/03/10/396170310.db2.gz	XZBJHQWMHDLGQS-ILXRZTDVSA-N	1	1	308.426	0.399	10	30		DCEEMO
C=CCn1cc(CNC(=O)Cn2c[nH+]c3c2CCCC3)nn1	ZINC000581811964	396583795	/nfs/dbraw/zinc/58/37/95/396583795.db2.gz	HKZXYAMPURPUMW-UHFFFAOYSA-N	1	1	300.366	0.856	10	30		DCEEMO
C=CCCSCCNC(=O)C(=O)N(CC)[C@@H]1CC[N@@H+](C)C1	ZINC000595197412	396563026	/nfs/dbraw/zinc/56/30/26/396563026.db2.gz	RIDMHBWPGAEZRE-CYBMUJFWSA-N	1	1	313.467	0.965	10	30		DCEEMO
C=CCOCCCNC(=O)N1CC[N@@H+](C)C[C@@H](C(=O)OC)C1	ZINC000596816220	396837877	/nfs/dbraw/zinc/83/78/77/396837877.db2.gz	LYEHCNJMHGLJSH-CYBMUJFWSA-N	1	1	313.398	0.325	10	30		DCEEMO
COc1ccc(C[N@H+]2CCC[C@](O)(CC(N)=O)C2)cc1C#N	ZINC000591632031	396950424	/nfs/dbraw/zinc/95/04/24/396950424.db2.gz	SCYZFGHDGHWNEB-INIZCTEOSA-N	1	1	303.362	0.769	10	30		DCEEMO
C=CC[C@H]1CC[N@H+](CC(=O)N2CCN(CC(=O)N(C)C)CC2)C1	ZINC000625705175	396982383	/nfs/dbraw/zinc/98/23/83/396982383.db2.gz	YIENQVYHYGJLOO-HNNXBMFYSA-N	1	1	322.453	0.117	10	30		DCEEMO
C=CCN1CC[C@H]([N@@H+]2CCC[C@H](CS(=O)(=O)NC)C2)C1=O	ZINC000626167585	397099226	/nfs/dbraw/zinc/09/92/26/397099226.db2.gz	YEWFSAKVCMDPAV-STQMWFEESA-N	1	1	315.439	0.035	10	30		DCEEMO
C=CCN1CC[C@H]([N@H+]2CCC[C@H](CS(=O)(=O)NC)C2)C1=O	ZINC000626167585	397099233	/nfs/dbraw/zinc/09/92/33/397099233.db2.gz	YEWFSAKVCMDPAV-STQMWFEESA-N	1	1	315.439	0.035	10	30		DCEEMO
Cc1cc(C#N)ccc1C(=O)NC[C@@](C)(O)C[NH+]1CCOCC1	ZINC000126582711	158266611	/nfs/dbraw/zinc/26/66/11/158266611.db2.gz	BCDHDXJZLIJFKY-QGZVFWFLSA-N	1	1	317.389	0.680	10	30		DCEEMO
N#Cc1ccc(N2CC[C@@H]([N@H+]3CC[C@@]4(CNC(=O)C4)C3)C2=O)cc1	ZINC000278980219	415514184	/nfs/dbraw/zinc/51/41/84/415514184.db2.gz	YYKVLJIYTMBPLY-CRAIPNDOSA-N	1	1	324.384	0.876	10	30		DCEEMO
N#Cc1ccc(N2CC[C@H]([N@H+]3CC[C@@]4(CNC(=O)C4)C3)C2=O)cc1	ZINC000278980220	415514226	/nfs/dbraw/zinc/51/42/26/415514226.db2.gz	YYKVLJIYTMBPLY-MAUKXSAKSA-N	1	1	324.384	0.876	10	30		DCEEMO
C#CCC(CC#C)C(=O)NCCC[N@@H+]1CCC[C@H]1C(=O)N(C)C	ZINC000287476335	415670676	/nfs/dbraw/zinc/67/06/76/415670676.db2.gz	RQVFDKHABFYHPZ-INIZCTEOSA-N	1	1	317.433	0.708	10	30		DCEEMO
C#CCC(CC#C)C(=O)N1CC[NH+](CCC(=O)N(C)C)CC1	ZINC000288414528	415681032	/nfs/dbraw/zinc/68/10/32/415681032.db2.gz	NFYGYKFREOXYEA-UHFFFAOYSA-N	1	1	303.406	0.272	10	30		DCEEMO
C=CCN1CC[C@H](N2CCN(C[C@H]3CCCC[N@@H+]3C)CC2)C1=O	ZINC000337197433	415927239	/nfs/dbraw/zinc/92/72/39/415927239.db2.gz	XEHKGVUMXQYDBV-SJORKVTESA-N	1	1	320.481	0.875	10	30		DCEEMO
CN(C)C(=O)CC[NH+]1CCN(C(=O)N[C@@H]2CCCOC2)CC1	ZINC000329736811	416187719	/nfs/dbraw/zinc/18/77/19/416187719.db2.gz	LRCNWKIUJRHPEQ-CYBMUJFWSA-N	1	1	312.414	0.175	10	30		DCEEMO
CN(C[C@@H]1CC[N@@H+](C)C1)C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329248644	416157754	/nfs/dbraw/zinc/15/77/54/416157754.db2.gz	AKKUMJWMCRHOIK-FRRDWIJNSA-N	1	1	308.386	0.016	10	30		DCEEMO
CN(C[C@@H]1CC[N@H+](C)C1)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329248644	416157757	/nfs/dbraw/zinc/15/77/57/416157757.db2.gz	AKKUMJWMCRHOIK-FRRDWIJNSA-N	1	1	308.386	0.016	10	30		DCEEMO
CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329248644	416157760	/nfs/dbraw/zinc/15/77/60/416157760.db2.gz	AKKUMJWMCRHOIK-FRRDWIJNSA-N	1	1	308.386	0.016	10	30		DCEEMO
CNC(=O)[C@H]([NH2+]CCS(=O)(=O)c1cccc(C#N)c1)C(C)C	ZINC000183645890	416249241	/nfs/dbraw/zinc/24/92/41/416249241.db2.gz	SRCMIMHFJQRHAZ-CQSZACIVSA-N	1	1	323.418	0.692	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[NH+]1CCC(Nc2nccc(OC)n2)CC1	ZINC000192860974	416311183	/nfs/dbraw/zinc/31/11/83/416311183.db2.gz	ARFKNWMMEWDTEJ-LBPRGKRZSA-N	1	1	317.393	0.499	10	30		DCEEMO
CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000246530124	416332127	/nfs/dbraw/zinc/33/21/27/416332127.db2.gz	RWYVBTACQHKRLO-HLLBOEOZSA-N	1	1	322.453	0.693	10	30		DCEEMO
CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000246530124	416332128	/nfs/dbraw/zinc/33/21/28/416332128.db2.gz	RWYVBTACQHKRLO-HLLBOEOZSA-N	1	1	322.453	0.693	10	30		DCEEMO
C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNc2cc(C#N)ncn2)C1	ZINC000596551652	416584528	/nfs/dbraw/zinc/58/45/28/416584528.db2.gz	LYXWCYANQISMCU-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
C[N@H+]1CCN(Cc2ccccc2)[C@H](CNc2cc(C#N)ncn2)C1	ZINC000596551652	416584531	/nfs/dbraw/zinc/58/45/31/416584531.db2.gz	LYXWCYANQISMCU-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1C[C@@H](C)[N@H+](CC)C[C@@H]1C	ZINC000425908065	416737134	/nfs/dbraw/zinc/73/71/34/416737134.db2.gz	FOFSRABIMNULMA-QPSCCSFWSA-N	1	1	323.437	0.635	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1C[C@@H](C)[N@@H+](CC)C[C@@H]1C	ZINC000425908065	416737140	/nfs/dbraw/zinc/73/71/40/416737140.db2.gz	FOFSRABIMNULMA-QPSCCSFWSA-N	1	1	323.437	0.635	10	30		DCEEMO
C=CCOc1ccccc1C[NH2+]C[C@H](O)CN1CCN(C)CC1	ZINC000569837527	417302850	/nfs/dbraw/zinc/30/28/50/417302850.db2.gz	SQFIFUBZBSUMBY-KRWDZBQOSA-N	1	1	319.449	0.949	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)NCCCCN1CC[NH+](C)CC1	ZINC000575941422	417566067	/nfs/dbraw/zinc/56/60/67/417566067.db2.gz	XGOIQVDGXICGJN-UHFFFAOYSA-N	1	1	324.469	0.555	10	30		DCEEMO
C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@H](N2CCOCC2)C1)C1CC1	ZINC000173944677	278115195	/nfs/dbraw/zinc/11/51/95/278115195.db2.gz	GTUFTPSONODTPE-HOCLYGCPSA-N	1	1	306.410	0.201	10	30		DCEEMO
C[C@@](C#N)(NC(=O)C[N@H+]1CC[C@H](N2CCOCC2)C1)C1CC1	ZINC000173944677	278115196	/nfs/dbraw/zinc/11/51/96/278115196.db2.gz	GTUFTPSONODTPE-HOCLYGCPSA-N	1	1	306.410	0.201	10	30		DCEEMO
C[C@H](CNC(=O)N1CCN(C2CC2)[C@H](C#N)C1)[N@@H+](C)C1CC1	ZINC000363405835	279330504	/nfs/dbraw/zinc/33/05/04/279330504.db2.gz	IWGWWBWWSXDOSV-IUODEOHRSA-N	1	1	305.426	0.851	10	30		DCEEMO
CN(C)C(=O)[C@H]1CCC[N@H+]1CCCNc1ccncc1C#N	ZINC000548480169	288147354	/nfs/dbraw/zinc/14/73/54/288147354.db2.gz	GBDZVGIADQBFNI-OAHLLOKOSA-N	1	1	301.394	0.730	10	30		DCEEMO
C[C@@H]1C[N@@H+]2CCCC[C@@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408182389	297090147	/nfs/dbraw/zinc/09/01/47/297090147.db2.gz	JVSXDDQYEFJIKX-CHWSQXEVSA-N	1	1	300.428	0.635	10	30		DCEEMO
C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408182389	297090150	/nfs/dbraw/zinc/09/01/50/297090150.db2.gz	JVSXDDQYEFJIKX-CHWSQXEVSA-N	1	1	300.428	0.635	10	30		DCEEMO
C[C@H](CNC(=O)N1CCO[C@@H](C2CC2)C1)C[NH+]1CCOCC1	ZINC000330111885	336114348	/nfs/dbraw/zinc/11/43/48/336114348.db2.gz	BJZYBJQQUKBSJF-UKRRQHHQSA-N	1	1	311.426	0.980	10	30		DCEEMO
C#CCNC(=O)c1ccc(NC[C@H](C)[N@@H+]2CCOC[C@H]2C)nc1	ZINC000301259865	336297402	/nfs/dbraw/zinc/29/74/02/336297402.db2.gz	UVCHPGPWJMVVJN-UONOGXRCSA-N	1	1	316.405	0.966	10	30		DCEEMO
C#CCNC(=O)c1ccc(NC[C@H](C)[N@H+]2CCOC[C@H]2C)nc1	ZINC000301259865	336297403	/nfs/dbraw/zinc/29/74/03/336297403.db2.gz	UVCHPGPWJMVVJN-UONOGXRCSA-N	1	1	316.405	0.966	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@H]1CC[N@@H+](C)[C@@H](C)C1	ZINC000425910973	338018859	/nfs/dbraw/zinc/01/88/59/338018859.db2.gz	ZMUQZWWBEIFGAU-AJNGGQMLSA-N	1	1	323.437	0.635	10	30		DCEEMO
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CC[N@@H+](CCO)C[C@H]1C	ZINC000458746403	339004605	/nfs/dbraw/zinc/00/46/05/339004605.db2.gz	XUSIEPPRSWGURE-KFWWJZLASA-N	1	1	311.426	0.676	10	30		DCEEMO
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CC[N@H+](CCO)C[C@H]1C	ZINC000458746403	339004606	/nfs/dbraw/zinc/00/46/06/339004606.db2.gz	XUSIEPPRSWGURE-KFWWJZLASA-N	1	1	311.426	0.676	10	30		DCEEMO
C=CCN1CC[C@H]([N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)C1=O	ZINC000369206776	526507980	/nfs/dbraw/zinc/50/79/80/526507980.db2.gz	WNECTEVYAVAZCZ-GJZGRUSLSA-N	1	1	321.421	0.344	10	30		DCEEMO
CC[NH+]=C(NC[C@@H]1CCCN1C)N[C@@H]1CCN(C(=O)CC)C1	ZINC000262014470	528810115	/nfs/dbraw/zinc/81/01/15/528810115.db2.gz	XKQSVINAZYHZCC-KGLIPLIRSA-N	1	1	309.458	0.647	10	30		DCEEMO
C=CCn1cc(C(=O)N2CCOC[C@@H]2[C@H]2CCC[N@@H+]2C)nn1	ZINC000615274838	546317008	/nfs/dbraw/zinc/31/70/08/546317008.db2.gz	KLHPXAJLRDITNO-ZIAGYGMSSA-N	1	1	305.382	0.399	10	30		DCEEMO
Cc1c(C(=O)N2CCO[C@@H]3CC[N@H+](C)C[C@H]32)cnn1CCC#N	ZINC000826719404	668138435	/nfs/dbraw/zinc/13/84/35/668138435.db2.gz	ZIVXLHVIUJSMBD-HUUCEWRRSA-N	1	1	317.393	0.650	10	30		DCEEMO
C[C@H]1CN(C(=O)Cc2ccc(OCC#N)cc2)CC[N@@H+]1CCO	ZINC000188782659	670047031	/nfs/dbraw/zinc/04/70/31/670047031.db2.gz	VHMVEMLYYNKDBR-AWEZNQCLSA-N	1	1	317.389	0.656	10	30		DCEEMO
C[C@H]1CN(C(=O)Cc2ccc(OCC#N)cc2)CC[N@H+]1CCO	ZINC000188782659	670047032	/nfs/dbraw/zinc/04/70/32/670047032.db2.gz	VHMVEMLYYNKDBR-AWEZNQCLSA-N	1	1	317.389	0.656	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)N[C@@H]2CCO[C@@H](C3CC3)C2)CC1	ZINC000329586207	296182146	/nfs/dbraw/zinc/18/21/46/296182146.db2.gz	YHYGANPZFBLSPH-BPLDGKMQSA-N	1	1	311.426	0.856	10	30		DCEEMO
N#Cc1ccc(NC(=O)CC[N@@H+]2C[C@@H](O)C[C@@H]2CO)cc1Cl	ZINC000184719038	396302952	/nfs/dbraw/zinc/30/29/52/396302952.db2.gz	ZCRZEBZTCQPGBI-OLZOCXBDSA-N	1	1	323.780	0.968	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCC[C@@H](C(=O)NC(C)C)C1	ZINC000595850661	396670789	/nfs/dbraw/zinc/67/07/89/396670789.db2.gz	MXEGTWJKSCLUGH-QWHCGFSZSA-N	1	1	324.425	0.623	10	30		DCEEMO
C[C@H](C(=O)N1CC[NH+](C[C@@H]2CCCO2)CC1)n1cnc(C#N)n1	ZINC000619610318	397158543	/nfs/dbraw/zinc/15/85/43/397158543.db2.gz	VFCHCLFOLJBTDQ-OLZOCXBDSA-N	1	1	318.381	0.034	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC([N@H+]2CC[C@@H](O)C2)CC1	ZINC000620474580	397275913	/nfs/dbraw/zinc/27/59/13/397275913.db2.gz	HHPUNLRFFFYASG-CVEARBPZSA-N	1	1	323.437	0.515	10	30		DCEEMO
C=CCCn1cc(CN2CC[N@@H+](C)C[C@@H](C(=O)OC)C2)nn1	ZINC000594012384	397492130	/nfs/dbraw/zinc/49/21/30/397492130.db2.gz	KTFZTJINFHSWRJ-CYBMUJFWSA-N	1	1	307.398	0.391	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3cccc(C#N)c3)[C@@H]2C1	ZINC000408029567	160015489	/nfs/dbraw/zinc/01/54/89/160015489.db2.gz	UMQRCBCBJRVARN-CABCVRRESA-N	1	1	321.402	0.652	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3cccc(C#N)c3)[C@@H]2C1	ZINC000408029567	160015491	/nfs/dbraw/zinc/01/54/91/160015491.db2.gz	UMQRCBCBJRVARN-CABCVRRESA-N	1	1	321.402	0.652	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3cccc(C#N)c3)[C@H]2C1	ZINC000408029569	160015991	/nfs/dbraw/zinc/01/59/91/160015991.db2.gz	UMQRCBCBJRVARN-GJZGRUSLSA-N	1	1	321.402	0.652	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3cccc(C#N)c3)[C@H]2C1	ZINC000408029569	160015992	/nfs/dbraw/zinc/01/59/92/160015992.db2.gz	UMQRCBCBJRVARN-GJZGRUSLSA-N	1	1	321.402	0.652	10	30		DCEEMO
C#CCOc1ccc(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)cc1	ZINC000093531205	415545063	/nfs/dbraw/zinc/54/50/63/415545063.db2.gz	PMIXFRZESXEDSU-AWEZNQCLSA-N	1	1	308.403	0.822	10	30		DCEEMO
C#CCOc1ccc(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)cc1	ZINC000093531205	415545065	/nfs/dbraw/zinc/54/50/65/415545065.db2.gz	PMIXFRZESXEDSU-AWEZNQCLSA-N	1	1	308.403	0.822	10	30		DCEEMO
[O-]C(=[NH+][C@@H]1CCn2cc[nH+]c2C1)N1CCC[C@H]1Cn1ccnn1	ZINC000329189308	416154777	/nfs/dbraw/zinc/15/47/77/416154777.db2.gz	PPZHEGGGDNVFOX-OLZOCXBDSA-N	1	1	315.381	0.868	10	30		DCEEMO
C[N@H+]1CCC[C@H]1CNC(=O)N1CCN(CC(F)(F)F)C(=O)C1	ZINC000329231854	416158644	/nfs/dbraw/zinc/15/86/44/416158644.db2.gz	KXLRRHMPHWOUMK-JTQLQIEISA-N	1	1	322.331	0.701	10	30		DCEEMO
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C#CC[NH+]1CCC(C(=O)N2CCN(C[C@H](C)O)[C@@H](CC)C2)CC1	ZINC000246843321	416332315	/nfs/dbraw/zinc/33/23/15/416332315.db2.gz	MNILAHPZZZJRLM-RDJZCZTQSA-N	1	1	321.465	0.635	10	30		DCEEMO
CC[C@@H]1CN(CC(=O)N(CC)C[C@H](C)C#N)CC[N@H+]1C[C@H](C)O	ZINC000247397156	416332820	/nfs/dbraw/zinc/33/28/20/416332820.db2.gz	XWWSEAXHRBYPLP-OWCLPIDISA-N	1	1	324.469	0.772	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1C[C@@H](C)[N@H+](CCO)[C@@H](C)C1	ZINC000615863309	416928221	/nfs/dbraw/zinc/92/82/21/416928221.db2.gz	HVZSEULUDGLYPU-VNHYZAJKSA-N	1	1	311.426	0.371	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1C[C@@H](C)[N@@H+](CCO)[C@@H](C)C1	ZINC000615863309	416928226	/nfs/dbraw/zinc/92/82/26/416928226.db2.gz	HVZSEULUDGLYPU-VNHYZAJKSA-N	1	1	311.426	0.371	10	30		DCEEMO
CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+]2CCOCC[C@H]2C)CC1	ZINC000374992610	416993693	/nfs/dbraw/zinc/99/36/93/416993693.db2.gz	ZWAIMXWNVKETNO-HZPDHXFCSA-N	1	1	322.453	0.790	10	30		DCEEMO
CCOC(=O)[C@@H]1C[N@@H+](CCC(=O)N(C)CCC#N)CC12COC2	ZINC000451145791	417306207	/nfs/dbraw/zinc/30/62/07/417306207.db2.gz	ZGLFLFZUWWHDBC-ZDUSSCGKSA-N	1	1	323.393	0.260	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@@H]1CC[N@H+](C2CC2)C1	ZINC000425907161	338018728	/nfs/dbraw/zinc/01/87/28/338018728.db2.gz	BLUXINKSQLJUPN-CFVMTHIKSA-N	1	1	321.421	0.389	10	30		DCEEMO
C[C@H]1CN(CCC(=O)Nc2ccccc2C#N)CC[N@H+]1CCO	ZINC000187657420	533926243	/nfs/dbraw/zinc/92/62/43/533926243.db2.gz	AQRDLMVSTSMQOU-AWEZNQCLSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@H]1C[N@H+](CCC(=O)Nc2ccccc2C#N)CCN1CCO	ZINC000187657420	533926253	/nfs/dbraw/zinc/92/62/53/533926253.db2.gz	AQRDLMVSTSMQOU-AWEZNQCLSA-N	1	1	316.405	0.885	10	30		DCEEMO
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C[NH+]=C(NC[C@@H]1CCCN1CCOC)N1CC[C@]2(CCOC2)C1	ZINC000261937756	526370554	/nfs/dbraw/zinc/37/05/54/526370554.db2.gz	CWAJWJUHGHUVDE-RDJZCZTQSA-N	1	1	324.469	0.785	10	30		DCEEMO
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CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CC[N@@H+](C)C[C@H]2C)CC1	ZINC000408099852	528338048	/nfs/dbraw/zinc/33/80/48/528338048.db2.gz	QEVHCYGKCAMGMW-HZPDHXFCSA-N	1	1	321.469	0.315	10	30		DCEEMO
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COCC[N@@H+]1CCN(C(=O)c2cccc(C#CCO)c2)C[C@H]1C	ZINC000900743786	663277625	/nfs/dbraw/zinc/27/76/25/663277625.db2.gz	GYMWYQUIMJWEJB-OAHLLOKOSA-N	1	1	316.401	0.823	10	30		DCEEMO
COCC[N@H+]1CCN(C(=O)c2cccc(C#CCO)c2)C[C@H]1C	ZINC000900743786	663277627	/nfs/dbraw/zinc/27/76/27/663277627.db2.gz	GYMWYQUIMJWEJB-OAHLLOKOSA-N	1	1	316.401	0.823	10	30		DCEEMO
CC[C@H](C)N(C)CCNC(=[NH+]C)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261755653	529687817	/nfs/dbraw/zinc/68/78/17/529687817.db2.gz	MJVPLWHZZCRSHQ-WMLDXEAASA-N	1	1	323.485	0.894	10	30		DCEEMO
CC[N@@H+]1CCO[C@H](C(=O)NCCOc2ccc(C#N)cc2)C1	ZINC000081458443	192269780	/nfs/dbraw/zinc/26/97/80/192269780.db2.gz	LVBSCDWBMQHNPK-HNNXBMFYSA-N	1	1	303.362	0.774	10	30		DCEEMO
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C[C@@H](CC#N)N(C)S(=O)(=O)N1CC[N@@H+]2CCCC[C@H]2C1	ZINC000377824337	533396519	/nfs/dbraw/zinc/39/65/19/533396519.db2.gz	RCQXDJRRHYHLBH-STQMWFEESA-N	1	1	300.428	0.635	10	30		DCEEMO
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C[N@H+]1CC[C@@H]2OCCN(CC(=O)Nc3sccc3C#N)[C@@H]2C1	ZINC000285004355	131129938	/nfs/dbraw/zinc/12/99/38/131129938.db2.gz	YRTWVKQBNKHYEW-OLZOCXBDSA-N	1	1	320.418	0.963	10	30		DCEEMO
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C[C@H](CN1CCCC1=O)NC(=O)N1CC[C@@H]2CC[N@@H+](C)C[C@@H]21	ZINC000329531440	416174012	/nfs/dbraw/zinc/17/40/12/416174012.db2.gz	JIOWHNIYXBLUPH-RDBSUJKOSA-N	1	1	308.426	0.937	10	30		DCEEMO
C[N@H+](CC(=O)OC(C)(C)C)C1CCN(CC(=O)NCC#N)CC1	ZINC000191980640	416293975	/nfs/dbraw/zinc/29/39/75/416293975.db2.gz	NSZULSRNDAKHGK-UHFFFAOYSA-N	1	1	324.425	0.364	10	30		DCEEMO
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CCOCC[N@H+]1CCN([C@H](C)C(=O)N(C)CCC#N)C[C@H]1C	ZINC000247441776	416332818	/nfs/dbraw/zinc/33/28/18/416332818.db2.gz	ZZUGFZVGHQWKCY-HUUCEWRRSA-N	1	1	310.442	0.790	10	30		DCEEMO
C#CCn1ccc(CN(CCOC)C(=O)[C@H]2CCC[N@H+]2C)n1	ZINC000491279271	416593356	/nfs/dbraw/zinc/59/33/56/416593356.db2.gz	XNJUNQCOMQMPST-OAHLLOKOSA-N	1	1	304.394	0.586	10	30		DCEEMO
C[C@@H]1C[N@@H+](CC(=O)N(C)C2(C#N)CCCCC2)C[C@H]1C(N)=O	ZINC000408048516	417138284	/nfs/dbraw/zinc/13/82/84/417138284.db2.gz	MZSULHGEUBPOQG-CHWSQXEVSA-N	1	1	306.410	0.724	10	30		DCEEMO
C=CCCn1cc(C(=O)N2CCO[C@@H]3CC[N@H+](CC)C[C@@H]32)nn1	ZINC000570273501	417332840	/nfs/dbraw/zinc/33/28/40/417332840.db2.gz	NLTOAGIISORHKR-LSDHHAIUSA-N	1	1	319.409	0.789	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)C[N@H+]1CCC[C@H](Cn2cncn2)C1	ZINC000105884284	332255029	/nfs/dbraw/zinc/25/50/29/332255029.db2.gz	WIXNZZQMFCUQGC-CABCVRRESA-N	1	1	318.425	0.998	10	30		DCEEMO
C=CCCN(C)C(=O)C(=O)N1CC[NH2+]C[C@@H]1c1cccnc1	ZINC000423650572	337726256	/nfs/dbraw/zinc/72/62/56/337726256.db2.gz	UQWCFANKCZJPEL-CQSZACIVSA-N	1	1	302.378	0.589	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCC[N@H+](CC)CCC	ZINC000425893930	338018460	/nfs/dbraw/zinc/01/84/60/338018460.db2.gz	SSSDKWRNGQKDJE-KBPBESRZSA-N	1	1	311.426	0.542	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NC[C@@H]1CC[N@H+](CCC)C1	ZINC000425910363	338018871	/nfs/dbraw/zinc/01/88/71/338018871.db2.gz	VKDLVVUNKJPRAD-KKUMJFAQSA-N	1	1	323.437	0.542	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCC[N@@H+]1CCC[C@@H](C)C1	ZINC000425873847	534586485	/nfs/dbraw/zinc/58/64/85/534586485.db2.gz	QMRHDGVFISZCIA-ILXRZTDVSA-N	1	1	323.437	0.542	10	30		DCEEMO
C[NH+]=C(NC[C@H](C1CC1)N(C)C)N1CC[C@@H](N2CCOCC2)C1	ZINC000262427533	526376332	/nfs/dbraw/zinc/37/63/32/526376332.db2.gz	DDTJIDZFQXYDSV-HZPDHXFCSA-N	1	1	323.485	0.309	10	30		DCEEMO
C=CCNC(=O)CN1CCN(CC[C@H]2CCCC[N@@H+]2C)CC1	ZINC000357122856	526537108	/nfs/dbraw/zinc/53/71/08/526537108.db2.gz	BTNYUEDJFLEVGW-MRXNPFEDSA-N	1	1	308.470	0.781	10	30		DCEEMO
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CC[N@H+]2CCC[C@H]2C1	ZINC000363624834	528638222	/nfs/dbraw/zinc/63/82/22/528638222.db2.gz	NAUFAXPZKXGKMG-STQMWFEESA-N	1	1	300.428	0.493	10	30		DCEEMO
CC[NH+]=C(NCCN1CCCC1)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261776882	528804894	/nfs/dbraw/zinc/80/48/94/528804894.db2.gz	OTBIABXGWSVVEY-KRWDZBQOSA-N	1	1	321.469	0.650	10	30		DCEEMO
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C=CC[NH+]1CCC(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2C)CC1	ZINC000329658747	546053191	/nfs/dbraw/zinc/05/31/91/546053191.db2.gz	NMFVFYOGEABRPO-WCQYABFASA-N	1	1	315.439	0.574	10	30		DCEEMO
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C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(C#N)o3)[C@H]2C1	ZINC000286598550	219074637	/nfs/dbraw/zinc/07/46/37/219074637.db2.gz	GVOUBYFHRQBZQL-NWDGAFQWSA-N	1	1	311.363	0.245	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(C#N)o3)[C@H]2C1	ZINC000286598550	219074639	/nfs/dbraw/zinc/07/46/39/219074639.db2.gz	GVOUBYFHRQBZQL-NWDGAFQWSA-N	1	1	311.363	0.245	10	30		DCEEMO
C[C@@H]1CN(CC(=O)Nc2sccc2C#N)CC[N@@H+]1CCO	ZINC000187648819	200140170	/nfs/dbraw/zinc/14/01/70/200140170.db2.gz	LOIJJSYJQDDBNW-LLVKDONJSA-N	1	1	308.407	0.557	10	30		DCEEMO
C[C@@H]1CN(CC(=O)Nc2sccc2C#N)CC[N@H+]1CCO	ZINC000187648819	200140172	/nfs/dbraw/zinc/14/01/72/200140172.db2.gz	LOIJJSYJQDDBNW-LLVKDONJSA-N	1	1	308.407	0.557	10	30		DCEEMO
N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CCC[NH2+]C2)c(F)c1	ZINC000193351854	201037777	/nfs/dbraw/zinc/03/77/77/201037777.db2.gz	LASZPOPCRVLSOO-VIFPVBQESA-N	1	1	301.318	0.867	10	30		DCEEMO
C[C@H](C(=O)N1CCOCC1)N1CC[NH+]([C@@H]2CC[C@H](C#N)C2)CC1	ZINC000407988079	239257777	/nfs/dbraw/zinc/25/77/77/239257777.db2.gz	CAUWQRNCRZVMGQ-OWCLPIDISA-N	1	1	320.437	0.544	10	30		DCEEMO
C[N@H+]1CCC[C@@H]1C(=O)N1CCN(Cc2ccc(C#N)o2)CC1	ZINC000093821072	193313299	/nfs/dbraw/zinc/31/32/99/193313299.db2.gz	HVFQPNKTIBVAGA-OAHLLOKOSA-N	1	1	302.378	0.890	10	30		DCEEMO
C=CCNc1[nH+]cnc(N2CCN(C(=O)OCC)CC2)c1N	ZINC000040709175	183121210	/nfs/dbraw/zinc/12/12/10/183121210.db2.gz	OKBLXGSHPAAFMQ-UHFFFAOYSA-N	1	1	306.370	0.935	10	30		DCEEMO
CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)[N@H+](C)C1	ZINC000285249678	131150795	/nfs/dbraw/zinc/15/07/95/131150795.db2.gz	YFFRQPSNYXBNRR-KBPBESRZSA-N	1	1	323.418	0.898	10	30		DCEEMO
CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)[N@@H+](C)C1	ZINC000285249678	131150796	/nfs/dbraw/zinc/15/07/96/131150796.db2.gz	YFFRQPSNYXBNRR-KBPBESRZSA-N	1	1	323.418	0.898	10	30		DCEEMO
C[C@@H](O)C[N@H+]1CCN(CC(=O)N(CCC#N)CCC#N)C[C@@H]1C	ZINC000105824521	395781055	/nfs/dbraw/zinc/78/10/55/395781055.db2.gz	PHYWKVBCTRUXPR-LSDHHAIUSA-N	1	1	321.425	0.029	10	30		DCEEMO
C=CC[C@@H](CO)NC(=O)NC[C@H](C(C)C)N1CC[NH+](C)CC1	ZINC000185300142	396324616	/nfs/dbraw/zinc/32/46/16/396324616.db2.gz	ZCYRQNLMCCQDKI-LSDHHAIUSA-N	1	1	312.458	0.495	10	30		DCEEMO
CCN1CC[NH+](CCCNC(=O)c2ccnc(C#N)c2)CC1	ZINC000192679545	396434451	/nfs/dbraw/zinc/43/44/51/396434451.db2.gz	LTSNRUSIFRUIJN-UHFFFAOYSA-N	1	1	301.394	0.711	10	30		DCEEMO
CC[C@H]1CN(C(=O)c2ccnc(C#N)c2)CC[N@H+]1C[C@@H](C)O	ZINC000193379019	396450235	/nfs/dbraw/zinc/45/02/35/396450235.db2.gz	KGYDRBGDNRZFFZ-DOMZBBRYSA-N	1	1	302.378	0.870	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[NH+](C(C)(C)CO)CC1	ZINC000613037230	397182589	/nfs/dbraw/zinc/18/25/89/397182589.db2.gz	NOEFYCDNPFHTJD-AWEZNQCLSA-N	1	1	311.426	0.372	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)c(O)c3)[C@@H]2C1	ZINC000408041918	160020158	/nfs/dbraw/zinc/02/01/58/160020158.db2.gz	OZUJMHLIWZKPLU-HIFRSBDPSA-N	1	1	301.346	0.809	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)c(O)c3)[C@@H]2C1	ZINC000408041918	160020160	/nfs/dbraw/zinc/02/01/60/160020160.db2.gz	OZUJMHLIWZKPLU-HIFRSBDPSA-N	1	1	301.346	0.809	10	30		DCEEMO
COC(=O)[C@@H](C)C[N@@H+](CC(=O)NCC#N)Cc1ccccc1	ZINC000066497368	415361139	/nfs/dbraw/zinc/36/11/39/415361139.db2.gz	VCNUHBGPWSJRNC-ZDUSSCGKSA-N	1	1	303.362	0.937	10	30		DCEEMO
C=CCCC[NH+]1CCN(S(=O)(=O)N2CCOCC2)CC1	ZINC000172174956	416043650	/nfs/dbraw/zinc/04/36/50/416043650.db2.gz	HGRVPQWDTGHCOZ-UHFFFAOYSA-N	1	1	303.428	0.147	10	30		DCEEMO
Cc1ncc(S(=O)(=O)N(C)[C@H]2CCC[N@H+](C)C2)cc1C#N	ZINC000313933331	416111024	/nfs/dbraw/zinc/11/10/24/416111024.db2.gz	CZXOCOPLRSIDOL-ZDUSSCGKSA-N	1	1	308.407	0.976	10	30		DCEEMO
Cc1ncc(S(=O)(=O)N(C)[C@H]2CCC[N@@H+](C)C2)cc1C#N	ZINC000313933331	416111026	/nfs/dbraw/zinc/11/10/26/416111026.db2.gz	CZXOCOPLRSIDOL-ZDUSSCGKSA-N	1	1	308.407	0.976	10	30		DCEEMO
Cc1ncc(S(=O)(=O)N2CC[N@H+]3CCC[C@H]3C2)cc1C#N	ZINC000314688593	416112376	/nfs/dbraw/zinc/11/23/76/416112376.db2.gz	CBWVFBHLTDBGRZ-ZDUSSCGKSA-N	1	1	306.391	0.730	10	30		DCEEMO
CO[C@@H]1COC[C@H]1n1cc(C(=O)N[C@@H]2CC[N@@H+](C)[C@@H](C)C2)nn1	ZINC000329496780	416172785	/nfs/dbraw/zinc/17/27/85/416172785.db2.gz	DXICXNSIUAXPRN-OIMNJJJWSA-N	1	1	323.397	0.652	10	30		DCEEMO
CC[N@@H+]1CCC[C@H](NC(=O)N[C@H]2CCCS(=O)(=O)C2)C1	ZINC000329770642	416190252	/nfs/dbraw/zinc/19/02/52/416190252.db2.gz	GEPGLTJXMVKWAY-RYUDHWBXSA-N	1	1	303.428	0.552	10	30		DCEEMO
CC[N@H+]1CCC[C@H](NC(=O)N[C@H]2CCCS(=O)(=O)C2)C1	ZINC000329770642	416190256	/nfs/dbraw/zinc/19/02/56/416190256.db2.gz	GEPGLTJXMVKWAY-RYUDHWBXSA-N	1	1	303.428	0.552	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)NC[C@H](C)CN1CC[NH+](C)CC1	ZINC000340774637	416193561	/nfs/dbraw/zinc/19/35/61/416193561.db2.gz	MGYULOZITVGOKF-HNNXBMFYSA-N	1	1	324.469	0.411	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)NC[C@@H]2CCCn3ccnc32)CC1	ZINC000329269243	416160428	/nfs/dbraw/zinc/16/04/28/416160428.db2.gz	GVIMQRAPXMWMJD-KGLIPLIRSA-N	1	1	321.425	0.673	10	30		DCEEMO
C[C@H]1CCNC(=O)[C@H]1[NH2+]CCS(=O)(=O)c1cccc(C#N)c1	ZINC000193573530	416317893	/nfs/dbraw/zinc/31/78/93/416317893.db2.gz	GVIDQPYZZJJNQC-FZMZJTMJSA-N	1	1	321.402	0.446	10	30		DCEEMO
C=C[C@H](O)C(=O)NC[C@@H]1C[N@H+](C)CCN1Cc1ccccc1	ZINC000620727190	417272907	/nfs/dbraw/zinc/27/29/07/417272907.db2.gz	RKFXQFJBACNOAK-CVEARBPZSA-N	1	1	303.406	0.466	10	30		DCEEMO
C=C[C@H](O)C(=O)NC[C@@H]1C[N@@H+](C)CCN1Cc1ccccc1	ZINC000620727190	417272916	/nfs/dbraw/zinc/27/29/16/417272916.db2.gz	RKFXQFJBACNOAK-CVEARBPZSA-N	1	1	303.406	0.466	10	30		DCEEMO
CC1=CC[N@@H+](CCNC(=O)NCCn2cnc(C#N)n2)CC1	ZINC000571233398	417438293	/nfs/dbraw/zinc/43/82/93/417438293.db2.gz	FFOBJTSLRPZABC-UHFFFAOYSA-N	1	1	303.370	0.101	10	30		DCEEMO
C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)N[C@@H]1CCC(=O)N(C)C1	ZINC000329545735	289044154	/nfs/dbraw/zinc/04/41/54/289044154.db2.gz	GVAJCJWZHRSUQV-MGPQQGTHSA-N	1	1	324.425	0.316	10	30		DCEEMO
C[C@@H]1C[N@@H+]2CCCC[C@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408182390	297091713	/nfs/dbraw/zinc/09/17/13/297091713.db2.gz	JVSXDDQYEFJIKX-OLZOCXBDSA-N	1	1	300.428	0.635	10	30		DCEEMO
C[C@@H]1C[N@H+]2CCCC[C@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408182390	297091714	/nfs/dbraw/zinc/09/17/14/297091714.db2.gz	JVSXDDQYEFJIKX-OLZOCXBDSA-N	1	1	300.428	0.635	10	30		DCEEMO
C[C@H](CC#N)N(C)S(=O)(=O)N1CC[C@H]2CC[N@@H+](C)C[C@@H]21	ZINC000374537555	298276831	/nfs/dbraw/zinc/27/68/31/298276831.db2.gz	MSGIGRSZBMLNHT-UPJWGTAASA-N	1	1	300.428	0.491	10	30		DCEEMO
C=CCOc1ccc(C[NH2+]C[C@H](O)CN2CCN(C)CC2)cc1	ZINC000565417315	333494877	/nfs/dbraw/zinc/49/48/77/333494877.db2.gz	VVJCVBOPMDHVKS-KRWDZBQOSA-N	1	1	319.449	0.949	10	30		DCEEMO
C=CCN(C)C(=O)C(=O)N1CC[NH2+]C[C@H]1c1ccccc1OC	ZINC000423696167	337726571	/nfs/dbraw/zinc/72/65/71/337726571.db2.gz	JHTTUHFUOWGVTP-AWEZNQCLSA-N	1	1	317.389	0.813	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1CC[N@H+]2CCCC[C@H]12	ZINC000425874959	534587740	/nfs/dbraw/zinc/58/77/40/534587740.db2.gz	SGPFUFJRDQICQE-XQLPTFJDSA-N	1	1	321.421	0.437	10	30		DCEEMO
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C=CCNC(=O)CNC(=O)N1CCC(Cc2[nH+]ccn2C)CC1	ZINC000181229138	526547314	/nfs/dbraw/zinc/54/73/14/526547314.db2.gz	LJVBMNHEJHZLOQ-UHFFFAOYSA-N	1	1	319.409	0.686	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2CC[N@@H+]3CCOC[C@@H]3C2)nc1	ZINC000371808637	526641705	/nfs/dbraw/zinc/64/17/05/526641705.db2.gz	JUGQEMSWZPXVRJ-AWEZNQCLSA-N	1	1	302.378	0.518	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2CC[N@H+]3CCOC[C@@H]3C2)nc1	ZINC000371808637	526641713	/nfs/dbraw/zinc/64/17/13/526641713.db2.gz	JUGQEMSWZPXVRJ-AWEZNQCLSA-N	1	1	302.378	0.518	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CC[C@@H](N2CCOCC2)C1	ZINC000247259819	527635534	/nfs/dbraw/zinc/63/55/34/527635534.db2.gz	ZSMPBFNCAVNLQI-JKSUJKDBSA-N	1	1	307.438	0.982	10	30		DCEEMO
CCN(CC)[C@H](C)CNC(=[NH+]C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261781829	528263079	/nfs/dbraw/zinc/26/30/79/528263079.db2.gz	PJSAEDHELOKTPG-PBHICJAKSA-N	1	1	323.485	0.894	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)CN1CC[N@H+](CCOC)[C@@H](C)C1	ZINC000247378207	528621223	/nfs/dbraw/zinc/62/12/23/528621223.db2.gz	VPKQOLRTWXXNFV-GJZGRUSLSA-N	1	1	310.442	0.647	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)CN1CC[N@@H+](CCOC)[C@@H](C)C1	ZINC000247378207	528621230	/nfs/dbraw/zinc/62/12/30/528621230.db2.gz	VPKQOLRTWXXNFV-GJZGRUSLSA-N	1	1	310.442	0.647	10	30		DCEEMO
CC(C)[C@H](CNC(=O)N(C)[C@@H]1CCNC1=O)[NH+]1CCOCC1	ZINC000328887175	528974651	/nfs/dbraw/zinc/97/46/51/528974651.db2.gz	OKVRWRBLZAEXCF-OLZOCXBDSA-N	1	1	312.414	0.918	10	30		DCEEMO
CC[N@@H+]1CCC[C@H](NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)C1	ZINC000328925519	529081732	/nfs/dbraw/zinc/08/17/32/529081732.db2.gz	VYDBDRUSNRADFN-STQMWFEESA-N	1	1	317.455	0.546	10	30		DCEEMO
CC[N@H+]1CCC[C@H](NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)C1	ZINC000328925519	529081735	/nfs/dbraw/zinc/08/17/35/529081735.db2.gz	VYDBDRUSNRADFN-STQMWFEESA-N	1	1	317.455	0.546	10	30		DCEEMO
CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(NCC(=O)N(C)C)=[NH+]C2CC2)C1	ZINC000262302239	657515492	/nfs/dbraw/zinc/51/54/92/657515492.db2.gz	NYLZOKNMZGKARP-OCCSQVGLSA-N	1	1	309.458	0.501	10	30		DCEEMO
N#Cc1cnn(C(=O)CN2CC[NH+](Cc3ccccc3)CC2)c1N	ZINC000060470803	664547765	/nfs/dbraw/zinc/54/77/65/664547765.db2.gz	HIKVMOYSMXALAD-UHFFFAOYSA-N	1	1	324.388	0.795	10	30		DCEEMO
C#CCC[NH+]1CCN(CC(=O)N2CCO[C@H]3CCCC[C@@H]32)CC1	ZINC000127288153	668760857	/nfs/dbraw/zinc/76/08/57/668760857.db2.gz	WRUSMFSDJARYAS-IRXDYDNUSA-N	1	1	319.449	0.797	10	30		DCEEMO
N#CCCNC(=O)C[NH+]1CCC(c2nnc3n2CCC3)CC1	ZINC000047258342	769250981	/nfs/dbraw/zinc/25/09/81/769250981.db2.gz	BTWWTHJUYSTBEG-UHFFFAOYSA-N	1	1	302.382	0.434	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)CC(C)(C)CC#N)[C@H]2C1	ZINC000408461753	529808220	/nfs/dbraw/zinc/80/82/20/529808220.db2.gz	WMIHFEALKIEDMC-QWHCGFSZSA-N	1	1	315.439	0.661	10	30		DCEEMO
COCC[N@H+]1CCC[C@@H]1CNS(=O)(=O)CC1(C#N)CC1	ZINC000180413241	237258557	/nfs/dbraw/zinc/25/85/57/237258557.db2.gz	FHMPEOZACPBSAG-GFCCVEGCSA-N	1	1	301.412	0.320	10	30		DCEEMO
C[C@H]1C[N@@H+](CC(C)(C)O)CCN1C(=O)c1cc(C#N)cn1C	ZINC000186740989	237323113	/nfs/dbraw/zinc/32/31/13/237323113.db2.gz	SJCJOSMPBLTAMJ-LBPRGKRZSA-N	1	1	304.394	0.814	10	30		DCEEMO
N#C[C@H]1CN(C(=O)NCCC[NH+]2CCOCC2)CCN1C1CC1	ZINC000369219662	239165793	/nfs/dbraw/zinc/16/57/93/239165793.db2.gz	PJEOKFULVXNNDO-HNNXBMFYSA-N	1	1	321.425	0.090	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N[C@H]1CC[N@H+](C2CCCC2)C1	ZINC000375956672	239224417	/nfs/dbraw/zinc/22/44/17/239224417.db2.gz	YHCKZBIDKDJYJV-OLZOCXBDSA-N	1	1	314.455	0.929	10	30		DCEEMO
CCOCCN1CC[N@@H+](CCC(=O)N(C)CCC#N)C[C@@H]1C	ZINC000131508757	395924740	/nfs/dbraw/zinc/92/47/40/395924740.db2.gz	TXMKPVIRIQWUBS-HNNXBMFYSA-N	1	1	310.442	0.791	10	30		DCEEMO
CCOCC[N@@H+]1CCN(CCC(=O)N(C)CCC#N)C[C@@H]1C	ZINC000131508757	395924746	/nfs/dbraw/zinc/92/47/46/395924746.db2.gz	TXMKPVIRIQWUBS-HNNXBMFYSA-N	1	1	310.442	0.791	10	30		DCEEMO
CCOCC[N@H+]1CCN(CCC(=O)N(C)CCC#N)C[C@@H]1C	ZINC000131508757	395924752	/nfs/dbraw/zinc/92/47/52/395924752.db2.gz	TXMKPVIRIQWUBS-HNNXBMFYSA-N	1	1	310.442	0.791	10	30		DCEEMO
CCc1nnc(N2CC[N@@H+]3CCOC[C@H]3C2)c(C#N)c1CC	ZINC000371808189	396477290	/nfs/dbraw/zinc/47/72/90/396477290.db2.gz	GZCBNLZZIQPFLG-GFCCVEGCSA-N	1	1	301.394	0.994	10	30		DCEEMO
CCc1nnc(N2CC[N@H+]3CCOC[C@H]3C2)c(C#N)c1CC	ZINC000371808189	396477291	/nfs/dbraw/zinc/47/72/91/396477291.db2.gz	GZCBNLZZIQPFLG-GFCCVEGCSA-N	1	1	301.394	0.994	10	30		DCEEMO
COc1ccc(C[N@H+]2CC[C@@](O)(Cn3ccnn3)C2)cc1C#N	ZINC000585793348	396656878	/nfs/dbraw/zinc/65/68/78/396656878.db2.gz	QVYRGRVPNLAYJF-INIZCTEOSA-N	1	1	313.361	0.795	10	30		DCEEMO
C=C[C@@](C)(O)C(=O)NCc1ccc(C[N@H+]2CC[C@H](O)C2)cc1	ZINC000617696244	396774868	/nfs/dbraw/zinc/77/48/68/396774868.db2.gz	DZZNDQZBOLPDET-DOTOQJQBSA-N	1	1	304.390	0.806	10	30		DCEEMO
CN(C[C@H]1CC[N@@H+](C)C1)C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329248646	396841667	/nfs/dbraw/zinc/84/16/67/396841667.db2.gz	AKKUMJWMCRHOIK-RWMBFGLXSA-N	1	1	308.386	0.016	10	30		DCEEMO
CN(C[C@H]1CC[N@H+](C)C1)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329248646	396841670	/nfs/dbraw/zinc/84/16/70/396841670.db2.gz	AKKUMJWMCRHOIK-RWMBFGLXSA-N	1	1	308.386	0.016	10	30		DCEEMO
CN(C[C@H]1CC[N@@H+](C)C1)C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329248646	396841673	/nfs/dbraw/zinc/84/16/73/396841673.db2.gz	AKKUMJWMCRHOIK-RWMBFGLXSA-N	1	1	308.386	0.016	10	30		DCEEMO
C[C@H](C(=O)N1CC[C@@H]2[C@@H](CCC[N@H+]2C)C1)n1cnc(C#N)n1	ZINC000619614465	397159701	/nfs/dbraw/zinc/15/97/01/397159701.db2.gz	DBOVHMSNYGKCTH-FRRDWIJNSA-N	1	1	302.382	0.653	10	30		DCEEMO
C=CCCn1cc(C(=O)N2C[C@H](C)[N@@H+](CCO)C[C@H]2C)nn1	ZINC000424893698	397403160	/nfs/dbraw/zinc/40/31/60/397403160.db2.gz	PGIVPMREJYVVJM-QWHCGFSZSA-N	1	1	307.398	0.381	10	30		DCEEMO
C=CCCn1cc(C(=O)N2C[C@H](C)[N@H+](CCO)C[C@H]2C)nn1	ZINC000424893698	397403164	/nfs/dbraw/zinc/40/31/64/397403164.db2.gz	PGIVPMREJYVVJM-QWHCGFSZSA-N	1	1	307.398	0.381	10	30		DCEEMO
COC(=O)C[C@@H](C)[NH+]1CCN(C(=O)c2cc(C#N)cn2C)CC1	ZINC000081794769	415486461	/nfs/dbraw/zinc/48/64/61/415486461.db2.gz	COEGGNQAWSBQTO-GFCCVEGCSA-N	1	1	318.377	0.606	10	30		DCEEMO
C=CCCC[N@H+](C)CCn1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000076733972	415457177	/nfs/dbraw/zinc/45/71/77/415457177.db2.gz	QPWVAWMTXRAZHO-UHFFFAOYSA-N	1	1	305.382	0.332	10	30		DCEEMO
C=CCNC(=O)[C@@H](C)N1CCN(C[C@@H]2CCCC[N@H+]2C)CC1	ZINC000109755847	415683850	/nfs/dbraw/zinc/68/38/50/415683850.db2.gz	NAKDMQPABVFHOQ-CVEARBPZSA-N	1	1	308.470	0.779	10	30		DCEEMO
C#CCOCCC(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1	ZINC000132351572	415933728	/nfs/dbraw/zinc/93/37/28/415933728.db2.gz	JEQSLEVDUBXOLK-INIZCTEOSA-N	1	1	307.438	0.655	10	30		DCEEMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)c1cccc(-n2cncn2)c1	ZINC000329304336	416162683	/nfs/dbraw/zinc/16/26/83/416162683.db2.gz	OIGJODZPERKSBV-OAHLLOKOSA-N	1	1	314.393	0.818	10	30		DCEEMO
C=CC[NH+]1CCC(NC(=O)N2C[C@@H](C)N(CCO)C[C@H]2C)CC1	ZINC000419458434	416402144	/nfs/dbraw/zinc/40/21/44/416402144.db2.gz	ZUQITWFNAVBJTP-HUUCEWRRSA-N	1	1	324.469	0.733	10	30		DCEEMO
C=CC[C@@H]1CCN(C(=O)NC2CC[NH+](CC(=O)NC)CC2)C1	ZINC000623417809	416821914	/nfs/dbraw/zinc/82/19/14/416821914.db2.gz	QMKGPGJCDFCBJS-CYBMUJFWSA-N	1	1	308.426	0.804	10	30		DCEEMO
Cn1c(C#N)ccc1C(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1	ZINC000448869529	268112793	/nfs/dbraw/zinc/11/27/93/268112793.db2.gz	APTWFTDUIGYOTK-LBPRGKRZSA-N	1	1	317.393	0.214	10	30		DCEEMO
C[C@H](C(=O)N1CCC[C@@H]2C[N@@H+](C)CC[C@@H]21)n1cnc(C#N)n1	ZINC000546255957	288017556	/nfs/dbraw/zinc/01/75/56/288017556.db2.gz	XTFOSMAEBXDTIS-UPJWGTAASA-N	1	1	302.382	0.653	10	30		DCEEMO
CC[N@H+]1CCC[C@@H](NC(=O)CN(C)Cc2nnc(C)n2C)C1	ZINC000329892479	336092884	/nfs/dbraw/zinc/09/28/84/336092884.db2.gz	JBMFSARHOBBFSV-CYBMUJFWSA-N	1	1	308.430	0.996	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NC[C@H]1CCCC[N@@H+]1CC	ZINC000425890942	338018339	/nfs/dbraw/zinc/01/83/39/338018339.db2.gz	XMAHZOFQVAMFCA-ZNMIVQPWSA-N	1	1	323.437	0.684	10	30		DCEEMO
C#CC[NH+]1CCC(C(=O)N2CCN(C[C@@H](C)O)[C@@H](CC)C2)CC1	ZINC000174601250	340392717	/nfs/dbraw/zinc/39/27/17/340392717.db2.gz	MNILAHPZZZJRLM-WBVHZDCISA-N	1	1	321.465	0.635	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1C[NH2+]Cc1nccn1S(=O)(=O)N(C)C	ZINC000576578897	341853275	/nfs/dbraw/zinc/85/32/75/341853275.db2.gz	VAHMVRHUVQEUMS-RYUDHWBXSA-N	1	1	314.411	0.218	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@H]1CCC[N@@H+]1CCCO	ZINC000425873655	534592624	/nfs/dbraw/zinc/59/26/24/534592624.db2.gz	KRZFEDGJEVACDF-ZNMIVQPWSA-N	1	1	311.426	0.724	10	30		DCEEMO
Cc1[nH+]ccn1CCCNC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000369227626	534772307	/nfs/dbraw/zinc/77/23/07/534772307.db2.gz	AKFNYCPLHQUXBK-OAHLLOKOSA-N	1	1	316.409	0.963	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N1CC[C@H](N2CCOCC2)C1	ZINC000262439150	526370110	/nfs/dbraw/zinc/37/01/10/526370110.db2.gz	HDEMNONNVFBWTC-GJZGRUSLSA-N	1	1	309.458	0.063	10	30		DCEEMO
C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@@H]1CN(C2CC2)C[C@@H]1C	ZINC000261862229	526376198	/nfs/dbraw/zinc/37/61/98/526376198.db2.gz	ZLNSFKYNDAWNOT-GDPRMGEGSA-N	1	1	308.348	0.557	10	30		DCEEMO
C[NH+]=C(NCc1cn[nH]c1C)N1CCN(Cc2ccon2)CC1	ZINC000261690181	526380440	/nfs/dbraw/zinc/38/04/40/526380440.db2.gz	FACPTQQHLIOQRX-UHFFFAOYSA-N	1	1	317.397	0.599	10	30		DCEEMO
C=CCN1CC[C@@H]([N@@H+]2CCCN(C(=O)c3ccc[nH]3)CC2)C1=O	ZINC000366847928	526478640	/nfs/dbraw/zinc/47/86/40/526478640.db2.gz	UTSRFAHVFZMBOW-OAHLLOKOSA-N	1	1	316.405	0.950	10	30		DCEEMO
C=CCN1CC[C@@H]([N@H+]2CCCN(C(=O)c3ccc[nH]3)CC2)C1=O	ZINC000366847928	526478645	/nfs/dbraw/zinc/47/86/45/526478645.db2.gz	UTSRFAHVFZMBOW-OAHLLOKOSA-N	1	1	316.405	0.950	10	30		DCEEMO
C=CCN1CC[C@H]([N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)C1=O	ZINC000369206773	526507443	/nfs/dbraw/zinc/50/74/43/526507443.db2.gz	WNECTEVYAVAZCZ-CABCVRRESA-N	1	1	321.421	0.344	10	30		DCEEMO
C=CCNC(=O)NC(=O)CN1CC[N@@H+](CCOCC)[C@H](C)C1	ZINC000247254368	526592277	/nfs/dbraw/zinc/59/22/77/526592277.db2.gz	UHCAYFLXOWUZJM-CYBMUJFWSA-N	1	1	312.414	0.041	10	30		DCEEMO
C=CCNC(=O)NC(=O)CN1CC[N@H+](CCOCC)[C@H](C)C1	ZINC000247254368	526592280	/nfs/dbraw/zinc/59/22/80/526592280.db2.gz	UHCAYFLXOWUZJM-CYBMUJFWSA-N	1	1	312.414	0.041	10	30		DCEEMO
C#CCSCCNC(=O)N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1	ZINC000175806770	527141875	/nfs/dbraw/zinc/14/18/75/527141875.db2.gz	YWZSPRDVXYWIKE-UONOGXRCSA-N	1	1	311.451	0.715	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)N1C[C@@H](C)[N@H+](CCO)[C@@H](C)C1	ZINC000410686003	527175842	/nfs/dbraw/zinc/17/58/42/527175842.db2.gz	FQABEFXOMJUIBA-OKILXGFUSA-N	1	1	311.426	0.325	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)N1C[C@@H](C)[N@@H+](CCO)[C@@H](C)C1	ZINC000410686003	527175846	/nfs/dbraw/zinc/17/58/46/527175846.db2.gz	FQABEFXOMJUIBA-OKILXGFUSA-N	1	1	311.426	0.325	10	30		DCEEMO
CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)N[C@H](C#N)C2CC2)CC1=O	ZINC000246316280	529076840	/nfs/dbraw/zinc/07/68/40/529076840.db2.gz	ZDECWTIKBLGARB-RRFJBIMHSA-N	1	1	318.421	0.738	10	30		DCEEMO
CCc1nc2n(n1)C[C@H](NC(=O)[C@@H]1C[C@H](OC)C[N@@H+]1C)CC2	ZINC000328994677	546042051	/nfs/dbraw/zinc/04/20/51/546042051.db2.gz	FBIHZKNUCCNLDB-WOPDTQHZSA-N	1	1	307.398	0.831	10	30		DCEEMO
CCc1nc2n(n1)C[C@H](NC(=O)[C@@H]1C[C@H](OC)C[N@H+]1C)CC2	ZINC000328994677	546042058	/nfs/dbraw/zinc/04/20/58/546042058.db2.gz	FBIHZKNUCCNLDB-WOPDTQHZSA-N	1	1	307.398	0.831	10	30		DCEEMO
Cc1[nH+]ccn1CCNC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000732701996	664953466	/nfs/dbraw/zinc/95/34/66/664953466.db2.gz	ROGANXSIUOTBNF-CQSZACIVSA-N	1	1	302.382	0.573	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)CCCCC#N)[C@H]2C1	ZINC000408028283	529807897	/nfs/dbraw/zinc/80/78/97/529807897.db2.gz	PFQVTYPBIPDVPP-QWHCGFSZSA-N	1	1	301.412	0.415	10	30		DCEEMO
C[C@@H]1C[N@@H+](CCC(=O)Nc2ccc(C#N)cc2)CCN1CCO	ZINC000187651137	237352080	/nfs/dbraw/zinc/35/20/80/237352080.db2.gz	HNQNYLXGPUONMW-CQSZACIVSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@@H]1CN(CCC(=O)Nc2ccc(C#N)cc2)CC[N@@H+]1CCO	ZINC000187651137	237352092	/nfs/dbraw/zinc/35/20/92/237352092.db2.gz	HNQNYLXGPUONMW-CQSZACIVSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@@H]1CN(CCC(=O)Nc2ccc(C#N)cc2)CC[N@H+]1CCO	ZINC000187651137	237352098	/nfs/dbraw/zinc/35/20/98/237352098.db2.gz	HNQNYLXGPUONMW-CQSZACIVSA-N	1	1	316.405	0.885	10	30		DCEEMO
COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CCO[C@H](C(N)=O)C1	ZINC000329491605	285019418	/nfs/dbraw/zinc/01/94/18/285019418.db2.gz	VOZVKYUCXAUFRD-NEPJUHHUSA-N	1	1	314.386	0.247	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@H+](CCOc2cccc(C#N)c2)C1	ZINC000116890185	395848578	/nfs/dbraw/zinc/84/85/78/395848578.db2.gz	UACOUSVFAIQOMV-ZDUSSCGKSA-N	1	1	309.391	0.561	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@@H+](CCOc2cccc(C#N)c2)C1	ZINC000116890185	395848583	/nfs/dbraw/zinc/84/85/83/395848583.db2.gz	UACOUSVFAIQOMV-ZDUSSCGKSA-N	1	1	309.391	0.561	10	30		DCEEMO
CC[C@H]1CN(C(=O)c2ccc(C#N)cn2)CC[N@@H+]1C[C@@H](C)O	ZINC000174638407	396138614	/nfs/dbraw/zinc/13/86/14/396138614.db2.gz	FXCLUMFNEGDYJG-OCCSQVGLSA-N	1	1	302.378	0.870	10	30		DCEEMO
CC[C@H]1CN(C(=O)c2ccc(C#N)cn2)CC[N@H+]1C[C@@H](C)O	ZINC000174638407	396138616	/nfs/dbraw/zinc/13/86/16/396138616.db2.gz	FXCLUMFNEGDYJG-OCCSQVGLSA-N	1	1	302.378	0.870	10	30		DCEEMO
COc1ccc(C#N)cc1C[N@H+]1CC[C@@](O)(Cn2ccnn2)C1	ZINC000585803671	396659367	/nfs/dbraw/zinc/65/93/67/396659367.db2.gz	VYZGTXIJUNSNEG-INIZCTEOSA-N	1	1	313.361	0.795	10	30		DCEEMO
C[N@@H+]1CCN(Cc2ccccc2)[C@@H](CNc2ccnc(C#N)n2)C1	ZINC000596551628	396793795	/nfs/dbraw/zinc/79/37/95/396793795.db2.gz	LOFWMTBHKSTSJG-INIZCTEOSA-N	1	1	322.416	0.998	10	30		DCEEMO
C[N@H+]1CCN(Cc2ccccc2)[C@@H](CNc2ccnc(C#N)n2)C1	ZINC000596551628	396793800	/nfs/dbraw/zinc/79/38/00/396793800.db2.gz	LOFWMTBHKSTSJG-INIZCTEOSA-N	1	1	322.416	0.998	10	30		DCEEMO
COC[C@H](O)C[NH+]1CCN(c2oc(C3CC3)nc2C#N)CC1	ZINC000610967901	396795243	/nfs/dbraw/zinc/79/52/43/396795243.db2.gz	WCJLBWCAAKKHMV-GFCCVEGCSA-N	1	1	306.366	0.553	10	30		DCEEMO
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Cc1nc2n(n1)C[C@H](NC(=O)N1CC[C@@H]3CC[N@@H+](C)C[C@H]31)CC2	ZINC000329471105	396845089	/nfs/dbraw/zinc/84/50/89/396845089.db2.gz	ZHECWMRSDJHJNN-BFHYXJOUSA-N	1	1	318.425	0.841	10	30		DCEEMO
Cc1nc2n(n1)C[C@H](NC(=O)N1CC[C@@H]3CC[N@H+](C)C[C@H]31)CC2	ZINC000329471105	396845093	/nfs/dbraw/zinc/84/50/93/396845093.db2.gz	ZHECWMRSDJHJNN-BFHYXJOUSA-N	1	1	318.425	0.841	10	30		DCEEMO
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C[C@@H]1C[N@@H+](CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(N)=O	ZINC000408473665	160116517	/nfs/dbraw/zinc/11/65/17/160116517.db2.gz	GZCPVPFLGWDQQF-BXUZGUMPSA-N	1	1	300.362	0.228	10	30		DCEEMO
C[C@@H](O)CN1CCN(C(=O)NC[C@H]2CCCC[N@H+]2C2CC2)CC1	ZINC000329567817	287087337	/nfs/dbraw/zinc/08/73/37/287087337.db2.gz	TWIYSDOSYQUTDD-GDBMZVCRSA-N	1	1	324.469	0.916	10	30		DCEEMO
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C[N@@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(C#N)nc3)[C@@H]2C1	ZINC000284864148	415600877	/nfs/dbraw/zinc/60/08/77/415600877.db2.gz	DBHVYHPBWGFHPB-ZIAGYGMSSA-N	1	1	322.390	0.047	10	30		DCEEMO
C[N@H+]1CC[C@H]2OCCN(S(=O)(=O)c3ccc(C#N)nc3)[C@@H]2C1	ZINC000284864148	415600888	/nfs/dbraw/zinc/60/08/88/415600888.db2.gz	DBHVYHPBWGFHPB-ZIAGYGMSSA-N	1	1	322.390	0.047	10	30		DCEEMO
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CC(C)[N@@H+]1C[C@H](NS(=O)(=O)c2ccc(C#N)nc2)[C@@H](C)C1	ZINC000174003614	416072705	/nfs/dbraw/zinc/07/27/05/416072705.db2.gz	ALJGEECQSXHHDV-FZMZJTMJSA-N	1	1	308.407	0.960	10	30		DCEEMO
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CC[N@H+]1CC[C@H]2OCCN(C(=O)C3(C#N)CCOCC3)[C@H]2C1	ZINC000329563869	416177232	/nfs/dbraw/zinc/17/72/32/416177232.db2.gz	SCCDJNXWZXXCQE-UONOGXRCSA-N	1	1	307.394	0.628	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)NC[C@H]2CCCn3ccnc32)CC1	ZINC000329269245	416159910	/nfs/dbraw/zinc/15/99/10/416159910.db2.gz	GVIMQRAPXMWMJD-ZIAGYGMSSA-N	1	1	321.425	0.673	10	30		DCEEMO
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CCC(=O)N1CSC[C@@H]1C(=O)NC[C@@H]1C[N@@H+](C)CCN1C	ZINC000329364988	416165298	/nfs/dbraw/zinc/16/52/98/416165298.db2.gz	JTKGJRVPWHTVJX-VXGBXAGGSA-N	1	1	314.455	0.500	10	30		DCEEMO
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C[N@H+]1CCCC[C@@H]1CN1CCN(c2nccc(C#N)n2)CC1	ZINC000296946634	277045438	/nfs/dbraw/zinc/04/54/38/277045438.db2.gz	BVMACYMJJXJADZ-OAHLLOKOSA-N	1	1	300.410	0.955	10	30		DCEEMO
C[C@@H]1C[N@H+](C2CC2)C[C@H]1NC(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000328988568	288125489	/nfs/dbraw/zinc/12/54/89/288125489.db2.gz	FBROKOJDBWKGGI-RUZUBIRVSA-N	1	1	320.397	0.204	10	30		DCEEMO
C[C@@H]1C[N@@H+](C2CC2)C[C@H]1NC([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000328988568	288125492	/nfs/dbraw/zinc/12/54/92/288125492.db2.gz	FBROKOJDBWKGGI-RUZUBIRVSA-N	1	1	320.397	0.204	10	30		DCEEMO
C[C@@H]1C[N@H+](C2CC2)C[C@H]1NC([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000328988568	288125495	/nfs/dbraw/zinc/12/54/95/288125495.db2.gz	FBROKOJDBWKGGI-RUZUBIRVSA-N	1	1	320.397	0.204	10	30		DCEEMO
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C=C(C)CN(CC)C(=O)C[N@H+]1C[C@H]2COCC[C@@]2(C(=O)OC)C1	ZINC000366457618	526524685	/nfs/dbraw/zinc/52/46/85/526524685.db2.gz	GZKONMBLFSOBRO-WMLDXEAASA-N	1	1	324.421	0.923	10	30		DCEEMO
CC[NH+]=C(NCc1noc(C)n1)N[C@@H]1CN(C2CC2)C[C@H]1C	ZINC000261937513	528820490	/nfs/dbraw/zinc/82/04/90/528820490.db2.gz	CTILMADIRFXYTG-ZWNOBZJWSA-N	1	1	306.414	0.916	10	30		DCEEMO
CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)NCCN2CCNC(=O)C2)C1	ZINC000329301935	529085881	/nfs/dbraw/zinc/08/58/81/529085881.db2.gz	NFXKHCPKMCKBEX-OLZOCXBDSA-N	1	1	311.430	0.491	10	30		DCEEMO
C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)NCc1nnc2n1CCC2	ZINC000329366609	546047762	/nfs/dbraw/zinc/04/77/62/546047762.db2.gz	GYGICZYZSRINQM-VXGBXAGGSA-N	1	1	304.398	0.807	10	30		DCEEMO
C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@@H](O)c1ccccc1OC	ZINC000730275918	664674050	/nfs/dbraw/zinc/67/40/50/664674050.db2.gz	BKTDYCYVFFECNK-LSDHHAIUSA-N	1	1	302.374	0.942	10	30		DCEEMO
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@@H](O)c1ccccc1OC	ZINC000730275918	664674051	/nfs/dbraw/zinc/67/40/51/664674051.db2.gz	BKTDYCYVFFECNK-LSDHHAIUSA-N	1	1	302.374	0.942	10	30		DCEEMO
Cc1nnc(-c2cccc(C#N)c2)n1C[N@@H+]1CCNC(=O)CC1	ZINC000131136356	669658140	/nfs/dbraw/zinc/65/81/40/669658140.db2.gz	MNSIREXGTFKICE-UHFFFAOYSA-N	1	1	310.361	0.905	10	30		DCEEMO
Cc1nnc(-c2cccc(C#N)c2)n1C[N@H+]1CCNC(=O)CC1	ZINC000131136356	669658143	/nfs/dbraw/zinc/65/81/43/669658143.db2.gz	MNSIREXGTFKICE-UHFFFAOYSA-N	1	1	310.361	0.905	10	30		DCEEMO
CC(C)C[N@H+]1CCO[C@H](CNC(=O)Cn2ccnc2C#N)C1	ZINC000179860379	199088925	/nfs/dbraw/zinc/08/89/25/199088925.db2.gz	YSEUXZUSGOLWEE-CYBMUJFWSA-N	1	1	305.382	0.228	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)N[C@@H]2CCC(=O)NC23CCC3)CC1	ZINC000329375225	296182107	/nfs/dbraw/zinc/18/21/07/296182107.db2.gz	KSOAQSIFSCGXQK-CHWSQXEVSA-N	1	1	324.425	0.940	10	30		DCEEMO
CC[C@H]1CN(CC(=O)N(CC)CCC#N)CC[N@H+]1C[C@@H](C)O	ZINC000105827470	395781378	/nfs/dbraw/zinc/78/13/78/395781378.db2.gz	DVPWJJCVLMFRBL-CABCVRRESA-N	1	1	310.442	0.526	10	30		DCEEMO
C[N@@H+]1C[C@H]2CN(C[C@@H](O)COc3ccc(C#N)cc3)C[C@H]2C1	ZINC000193611939	395773926	/nfs/dbraw/zinc/77/39/26/395773926.db2.gz	RDTWQEBIIZIZBG-OWCLPIDISA-N	1	1	301.390	0.791	10	30		DCEEMO
COC(=O)[C@H](NC[C@H]1C[N@H+](C)CCO1)c1cccc(C#N)c1	ZINC000246637796	395954865	/nfs/dbraw/zinc/95/48/65/395954865.db2.gz	ZVPVDOHYNXIJQH-LSDHHAIUSA-N	1	1	303.362	0.693	10	30		DCEEMO
COC(=O)[C@H](NC[C@H]1C[N@@H+](C)CCO1)c1cccc(C#N)c1	ZINC000246637796	395954867	/nfs/dbraw/zinc/95/48/67/395954867.db2.gz	ZVPVDOHYNXIJQH-LSDHHAIUSA-N	1	1	303.362	0.693	10	30		DCEEMO
N#Cc1ccc(OCC[N@@H+]2CC[C@](O)(Cn3ccnn3)C2)cc1	ZINC000585803731	396659606	/nfs/dbraw/zinc/65/96/06/396659606.db2.gz	YISMOGOIGLFAPB-MRXNPFEDSA-N	1	1	313.361	0.666	10	30		DCEEMO
C=CCSCCNC(=O)C(=O)N(CC)[C@H]1CC[N@@H+](CC)C1	ZINC000597218209	396916470	/nfs/dbraw/zinc/91/64/70/396916470.db2.gz	MCJJCFCBYITECP-ZDUSSCGKSA-N	1	1	313.467	0.965	10	30		DCEEMO
COc1ccc(C[N@H+]2CCC[C@@](O)(CC(N)=O)C2)cc1C#N	ZINC000591632032	396950565	/nfs/dbraw/zinc/95/05/65/396950565.db2.gz	SCYZFGHDGHWNEB-MRXNPFEDSA-N	1	1	303.362	0.769	10	30		DCEEMO
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Cn1c(C#N)ccc1C(=O)N[C@@H]1CCC[C@@H]1[N@H+]1CC[C@H](O)C1	ZINC000591678957	396975986	/nfs/dbraw/zinc/97/59/86/396975986.db2.gz	LDDXAADTZZZFRJ-MJBXVCDLSA-N	1	1	302.378	0.614	10	30		DCEEMO
C=CCN1CC[C@@H]([N@@H+]2CCC[C@H](CS(=O)(=O)NC)C2)C1=O	ZINC000626167584	397100208	/nfs/dbraw/zinc/10/02/08/397100208.db2.gz	YEWFSAKVCMDPAV-QWHCGFSZSA-N	1	1	315.439	0.035	10	30		DCEEMO
C=CCN1CC[C@@H]([N@H+]2CCC[C@H](CS(=O)(=O)NC)C2)C1=O	ZINC000626167584	397100213	/nfs/dbraw/zinc/10/02/13/397100213.db2.gz	YEWFSAKVCMDPAV-QWHCGFSZSA-N	1	1	315.439	0.035	10	30		DCEEMO
C=CCN1CC[C@@H]([N@@H+]2CCC[C@@H](CS(=O)(=O)NC)C2)C1=O	ZINC000626167582	397100277	/nfs/dbraw/zinc/10/02/77/397100277.db2.gz	YEWFSAKVCMDPAV-CHWSQXEVSA-N	1	1	315.439	0.035	10	30		DCEEMO
C=CCN1CC[C@@H]([N@H+]2CCC[C@@H](CS(=O)(=O)NC)C2)C1=O	ZINC000626167582	397100285	/nfs/dbraw/zinc/10/02/85/397100285.db2.gz	YEWFSAKVCMDPAV-CHWSQXEVSA-N	1	1	315.439	0.035	10	30		DCEEMO
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COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N)[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000584607066	337371822	/nfs/dbraw/zinc/37/18/22/337371822.db2.gz	UJRPISFPVNXKJY-XFKAJCMBSA-N	1	1	312.369	0.791	10	30		DCEEMO
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(N)[C@@H](C2)[N@@H+](C)CC[C@]314	ZINC000584607066	337371823	/nfs/dbraw/zinc/37/18/23/337371823.db2.gz	UJRPISFPVNXKJY-XFKAJCMBSA-N	1	1	312.369	0.791	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)[C@@]1(O)CC[N@@H+](Cc2ccccc2)C1	ZINC000546696702	341179240	/nfs/dbraw/zinc/17/92/40/341179240.db2.gz	LLRAEDQESUUBIG-NVXWUHKLSA-N	1	1	304.390	0.677	10	30		DCEEMO
CC[C@@H]1CN(C(=O)c2ccnc(C#N)c2)CC[N@H+]1C[C@H](C)O	ZINC000249090639	523427292	/nfs/dbraw/zinc/42/72/92/523427292.db2.gz	KGYDRBGDNRZFFZ-SWLSCSKDSA-N	1	1	302.378	0.870	10	30		DCEEMO
C=CCS(=O)(=O)CCNC(=O)[C@@]1(F)CC[N@@H+](C(C)(C)C)C1	ZINC000365641206	526976461	/nfs/dbraw/zinc/97/64/61/526976461.db2.gz	FMJGFEJJPZRWJO-CQSZACIVSA-N	1	1	320.430	0.916	10	30		DCEEMO
C=CCS(=O)(=O)CCNC(=O)[C@@]1(F)CC[N@H+](C(C)(C)C)C1	ZINC000365641206	526976465	/nfs/dbraw/zinc/97/64/65/526976465.db2.gz	FMJGFEJJPZRWJO-CQSZACIVSA-N	1	1	320.430	0.916	10	30		DCEEMO
C[C@H](Cn1cncn1)NC([O-])=[NH+]CC[N@@H+]1CCOCC1(C)C	ZINC000328906815	546040881	/nfs/dbraw/zinc/04/08/81/546040881.db2.gz	BQSAWIZPJLDMTO-GFCCVEGCSA-N	1	1	310.402	0.281	10	30		DCEEMO
C[C@H](Cn1cncn1)NC([O-])=[NH+]CC[N@H+]1CCOCC1(C)C	ZINC000328906815	546040885	/nfs/dbraw/zinc/04/08/85/546040885.db2.gz	BQSAWIZPJLDMTO-GFCCVEGCSA-N	1	1	310.402	0.281	10	30		DCEEMO
CC[C@H]1CN(C(=O)NCc2cnnn2C)CC[N@H+]1CCOC	ZINC000329281824	661736997	/nfs/dbraw/zinc/73/69/97/661736997.db2.gz	FBQUUFSAIZGEDG-LBPRGKRZSA-N	1	1	310.402	0.272	10	30		DCEEMO
Cc1c(C(=O)N2CCO[C@H]3CC[N@H+](C)C[C@@H]32)cnn1CCC#N	ZINC000826719403	668138597	/nfs/dbraw/zinc/13/85/97/668138597.db2.gz	ZIVXLHVIUJSMBD-GJZGRUSLSA-N	1	1	317.393	0.650	10	30		DCEEMO
CC(C)NC(=O)C[NH2+]CCS(=O)(=O)c1cccc(C#N)c1	ZINC000163069994	772977195	/nfs/dbraw/zinc/97/71/95/772977195.db2.gz	QGBTVBGAJCSFRS-UHFFFAOYSA-N	1	1	309.391	0.446	10	30		DCEEMO
C[N@H+]1CCCC[C@@H]1CN1CCN(S(=O)(=O)CCC#N)CC1	ZINC000408456365	530052726	/nfs/dbraw/zinc/05/27/26/530052726.db2.gz	HZGGEJYXVYZPQN-CQSZACIVSA-N	1	1	314.455	0.332	10	30		DCEEMO
CC(C)[C@H](CNC(=O)c1cc(C#N)cn1C)[NH+]1CCOCC1	ZINC000080979474	192206737	/nfs/dbraw/zinc/20/67/37/192206737.db2.gz	CFJWLNCKBYVTMB-HNNXBMFYSA-N	1	1	304.394	0.983	10	30		DCEEMO
C[C@@H](C(=O)NC(N)=O)[N@@H+]1CCCN(c2ncccc2C#N)CC1	ZINC000064634228	184301494	/nfs/dbraw/zinc/30/14/94/184301494.db2.gz	OGALTUDCBDAQQQ-NSHDSACASA-N	1	1	316.365	0.049	10	30		DCEEMO
C[C@@H](C(=O)NC(N)=O)[N@H+]1CCCN(c2ncccc2C#N)CC1	ZINC000064634228	184301496	/nfs/dbraw/zinc/30/14/96/184301496.db2.gz	OGALTUDCBDAQQQ-NSHDSACASA-N	1	1	316.365	0.049	10	30		DCEEMO
COCC[N@H+](CCC#N)C[C@@H]1CCCN(S(C)(=O)=O)C1	ZINC000093697259	395739116	/nfs/dbraw/zinc/73/91/16/395739116.db2.gz	XJXXGUBWVRDEJT-ZDUSSCGKSA-N	1	1	303.428	0.520	10	30		DCEEMO
COCC[N@@H+](CCC#N)C[C@@H]1CCCN(S(C)(=O)=O)C1	ZINC000093697259	395739118	/nfs/dbraw/zinc/73/91/18/395739118.db2.gz	XJXXGUBWVRDEJT-ZDUSSCGKSA-N	1	1	303.428	0.520	10	30		DCEEMO
CS(=O)(=O)N1CCC[C@H](C[N@@H+]2CCCC[C@@H]2/C(N)=N/O)C1	ZINC000093697483	395739196	/nfs/dbraw/zinc/73/91/96/395739196.db2.gz	NFTSGNYPHSLCLK-VXGBXAGGSA-N	1	1	318.443	0.259	10	30		DCEEMO
CS(=O)(=O)N1CCC[C@H](C[N@H+]2CCCC[C@@H]2/C(N)=N/O)C1	ZINC000093697483	395739197	/nfs/dbraw/zinc/73/91/97/395739197.db2.gz	NFTSGNYPHSLCLK-VXGBXAGGSA-N	1	1	318.443	0.259	10	30		DCEEMO
C=CCn1c(C(=O)NC(C)C)nnc1N1CC[NH+](C2CC2)CC1	ZINC000282183118	396269571	/nfs/dbraw/zinc/26/95/71/396269571.db2.gz	FOKGNAJQKDAEMD-UHFFFAOYSA-N	1	1	318.425	0.887	10	30		DCEEMO
C=CC[C@@H](CO)NC(=O)NC[C@H](C)CN1CC[NH+](CC)CC1	ZINC000183684465	396273328	/nfs/dbraw/zinc/27/33/28/396273328.db2.gz	XRWGMLYQEOTLRC-GJZGRUSLSA-N	1	1	312.458	0.496	10	30		DCEEMO
C=C(C)[C@H](CO)[N@@H+](C)CC(=O)N1CCC[C@H](C(=O)OCC)C1	ZINC000611237153	396841772	/nfs/dbraw/zinc/84/17/72/396841772.db2.gz	AEEGTPXAGCOBBS-KBPBESRZSA-N	1	1	312.410	0.657	10	30		DCEEMO
C=C(C)[C@H](CO)[N@H+](C)CC(=O)N1CCC[C@H](C(=O)OCC)C1	ZINC000611237153	396841776	/nfs/dbraw/zinc/84/17/76/396841776.db2.gz	AEEGTPXAGCOBBS-KBPBESRZSA-N	1	1	312.410	0.657	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NC[C@H]1CC[N@@H+]1C(C)(C)C	ZINC000612003147	396979285	/nfs/dbraw/zinc/97/92/85/396979285.db2.gz	FQHGMUKVJLGHKI-MJBXVCDLSA-N	1	1	323.437	0.683	10	30		DCEEMO
C=C(C)C[C@H]1NC(=O)N(CCC[N@H+]2CCC[C@@H](C(N)=O)C2)C1=O	ZINC000630972434	397149111	/nfs/dbraw/zinc/14/91/11/397149111.db2.gz	VYOUUKRHEFUBHU-CHWSQXEVSA-N	1	1	322.409	0.460	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@H]1CCC[N@@H+]1CCOC	ZINC000425455909	397404742	/nfs/dbraw/zinc/40/47/42/397404742.db2.gz	VHCMCBUMPPFPCN-ZNMIVQPWSA-N	1	1	311.426	0.988	10	30		DCEEMO
COc1cc(C[N@@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)ccc1C#N	ZINC000367024693	159305132	/nfs/dbraw/zinc/30/51/32/159305132.db2.gz	RQAFAIPCELIIHZ-INIZCTEOSA-N	1	1	314.345	0.741	10	30		DCEEMO
COc1cc(C[N@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)ccc1C#N	ZINC000367024693	159305134	/nfs/dbraw/zinc/30/51/34/159305134.db2.gz	RQAFAIPCELIIHZ-INIZCTEOSA-N	1	1	314.345	0.741	10	30		DCEEMO
Cc1cccc(NC(=O)[C@H]2CCC[N@H+](CC(=O)NCC#N)C2)n1	ZINC000076669073	415457799	/nfs/dbraw/zinc/45/77/99/415457799.db2.gz	GGQYDJKXEUYPEG-ZDUSSCGKSA-N	1	1	315.377	0.680	10	30		DCEEMO
Cc1cccc(NC(=O)[C@H]2CCC[N@@H+](CC(=O)NCC#N)C2)n1	ZINC000076669073	415457806	/nfs/dbraw/zinc/45/78/06/415457806.db2.gz	GGQYDJKXEUYPEG-ZDUSSCGKSA-N	1	1	315.377	0.680	10	30		DCEEMO
CCOCC[N@@H+]1CCN(C(=O)C2(C#N)CCOCC2)C[C@@H]1C	ZINC000172220133	416043893	/nfs/dbraw/zinc/04/38/93/416043893.db2.gz	XDYOMXAFWVLCNO-AWEZNQCLSA-N	1	1	309.410	0.876	10	30		DCEEMO
CCOCC[N@H+]1CCN(C(=O)C2(C#N)CCOCC2)C[C@@H]1C	ZINC000172220133	416043898	/nfs/dbraw/zinc/04/38/98/416043898.db2.gz	XDYOMXAFWVLCNO-AWEZNQCLSA-N	1	1	309.410	0.876	10	30		DCEEMO
CC(C)[N@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C#N)nc2)C1	ZINC000174003603	416072151	/nfs/dbraw/zinc/07/21/51/416072151.db2.gz	ALJGEECQSXHHDV-RISCZKNCSA-N	1	1	308.407	0.960	10	30		DCEEMO
C[C@@H]1C[C@H](NC(=O)N[C@H]2COC[C@H]2n2ccnn2)C[N@H+]1C1CC1	ZINC000329099621	416149555	/nfs/dbraw/zinc/14/95/55/416149555.db2.gz	ZELYWSHTMFVOMA-UVLXDEKHSA-N	1	1	320.397	0.347	10	30		DCEEMO
C[C@@H]1C[C@H](NC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[N@@H+]1C1CC1	ZINC000329099621	416149557	/nfs/dbraw/zinc/14/95/57/416149557.db2.gz	ZELYWSHTMFVOMA-UVLXDEKHSA-N	1	1	320.397	0.347	10	30		DCEEMO
C[C@@H]1C[C@H](NC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[N@H+]1C1CC1	ZINC000329099621	416149559	/nfs/dbraw/zinc/14/95/59/416149559.db2.gz	ZELYWSHTMFVOMA-UVLXDEKHSA-N	1	1	320.397	0.347	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000425910975	416735720	/nfs/dbraw/zinc/73/57/20/416735720.db2.gz	ZMUQZWWBEIFGAU-QPSCCSFWSA-N	1	1	323.437	0.635	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@H]1CC[N@H+](C)C[C@H]1C	ZINC000425906988	416737191	/nfs/dbraw/zinc/73/71/91/416737191.db2.gz	ASEXXBDPWNPBMQ-QPSCCSFWSA-N	1	1	323.437	0.492	10	30		DCEEMO
CCOC(=O)[C@H]1C[N@@H+](CCC(=O)N(C)CCC#N)CC12COC2	ZINC000451145790	417306901	/nfs/dbraw/zinc/30/69/01/417306901.db2.gz	ZGLFLFZUWWHDBC-CYBMUJFWSA-N	1	1	323.393	0.260	10	30		DCEEMO
C[C@H]1C[N@@H+]2CCCC[C@@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408182391	300309177	/nfs/dbraw/zinc/30/91/77/300309177.db2.gz	JVSXDDQYEFJIKX-QWHCGFSZSA-N	1	1	300.428	0.635	10	30		DCEEMO
C[C@H]1C[N@H+]2CCCC[C@@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408182391	300309181	/nfs/dbraw/zinc/30/91/81/300309181.db2.gz	JVSXDDQYEFJIKX-QWHCGFSZSA-N	1	1	300.428	0.635	10	30		DCEEMO
C#CCNC(=O)c1ccc(NC[C@@H](C)[N@@H+]2CCOC[C@@H]2C)nc1	ZINC000301259864	336297370	/nfs/dbraw/zinc/29/73/70/336297370.db2.gz	UVCHPGPWJMVVJN-KGLIPLIRSA-N	1	1	316.405	0.966	10	30		DCEEMO
C#CCNC(=O)c1ccc(NC[C@@H](C)[N@H+]2CCOC[C@@H]2C)nc1	ZINC000301259864	336297371	/nfs/dbraw/zinc/29/73/71/336297371.db2.gz	UVCHPGPWJMVVJN-KGLIPLIRSA-N	1	1	316.405	0.966	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H]1Cn1ccnc1C	ZINC000178300869	526589787	/nfs/dbraw/zinc/58/97/87/526589787.db2.gz	SGOOEBQQRPXBFM-ZDUSSCGKSA-N	1	1	305.382	0.668	10	30		DCEEMO
CC[NH+]=C(NC[C@@H]1CCCN1C)N1CC[C@@H](N2CCOCC2)C1	ZINC000262480839	528809320	/nfs/dbraw/zinc/80/93/20/528809320.db2.gz	RMUODRQTEXIXQW-JKSUJKDBSA-N	1	1	323.485	0.453	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)Cc2ccc(OCC#N)cc2)CC1	ZINC000186833980	666600570	/nfs/dbraw/zinc/60/05/70/666600570.db2.gz	FZPQDVGLLWGSPZ-CQSZACIVSA-N	1	1	317.389	0.656	10	30		DCEEMO
N#C[C@H]1CN(C(=O)N[C@H]2CC[N@H+](C3CC3)C2)CCN1C1CC1	ZINC000734286121	666866867	/nfs/dbraw/zinc/86/68/67/666866867.db2.gz	ZOSTUYVWSUNUPW-WFASDCNBSA-N	1	1	303.410	0.605	10	30		DCEEMO
C[C@H]1CN(C(=O)Cc2cccc(OCC#N)c2)CC[N@@H+]1CCO	ZINC000188796158	670048910	/nfs/dbraw/zinc/04/89/10/670048910.db2.gz	SGKCEGIXHDMUJC-AWEZNQCLSA-N	1	1	317.389	0.656	10	30		DCEEMO
C[C@H]1CN(C(=O)Cc2cccc(OCC#N)c2)CC[N@H+]1CCO	ZINC000188796158	670048915	/nfs/dbraw/zinc/04/89/15/670048915.db2.gz	SGKCEGIXHDMUJC-AWEZNQCLSA-N	1	1	317.389	0.656	10	30		DCEEMO
Cc1oc(NC(=O)CN2CC[N@H+](CCO)[C@H](C)C2)c(C#N)c1C	ZINC000187680997	200144330	/nfs/dbraw/zinc/14/43/30/200144330.db2.gz	CJMUULIJWCFRFR-LLVKDONJSA-N	1	1	320.393	0.705	10	30		DCEEMO
Cc1oc(NC(=O)CN2CC[N@@H+](CCO)[C@H](C)C2)c(C#N)c1C	ZINC000187680997	200144331	/nfs/dbraw/zinc/14/43/31/200144331.db2.gz	CJMUULIJWCFRFR-LLVKDONJSA-N	1	1	320.393	0.705	10	30		DCEEMO
COCC[N@@H+]1CCN(CC(=O)N[C@@](C)(C#N)C(C)C)C[C@@H]1C	ZINC000105832345	395780914	/nfs/dbraw/zinc/78/09/14/395780914.db2.gz	KDEPBVUQNOVJNL-HOCLYGCPSA-N	1	1	310.442	0.693	10	30		DCEEMO
COCC[N@H+]1CCN(CC(=O)N[C@@](C)(C#N)C(C)C)C[C@@H]1C	ZINC000105832345	395780915	/nfs/dbraw/zinc/78/09/15/395780915.db2.gz	KDEPBVUQNOVJNL-HOCLYGCPSA-N	1	1	310.442	0.693	10	30		DCEEMO
COCCN1CCC[N@H+](C[C@@H](O)c2ccc(C#N)cc2)CC1=O	ZINC000190767954	396411002	/nfs/dbraw/zinc/41/10/02/396411002.db2.gz	OGWJHKNUFPKRHH-MRXNPFEDSA-N	1	1	317.389	0.772	10	30		DCEEMO
COCCN1CCC[N@@H+](C[C@@H](O)c2ccc(C#N)cc2)CC1=O	ZINC000190767954	396411004	/nfs/dbraw/zinc/41/10/04/396411004.db2.gz	OGWJHKNUFPKRHH-MRXNPFEDSA-N	1	1	317.389	0.772	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCC[C@H](C(=O)NC(C)C)C1	ZINC000595850658	396670887	/nfs/dbraw/zinc/67/08/87/396670887.db2.gz	MXEGTWJKSCLUGH-STQMWFEESA-N	1	1	324.425	0.623	10	30		DCEEMO
N#Cc1ccc(CNC(=O)[C@@H]2C[N@H+]3CCN2CCC3)c(F)c1	ZINC000611203736	396833989	/nfs/dbraw/zinc/83/39/89/396833989.db2.gz	NUQQFAMCLYCHOC-HNNXBMFYSA-N	1	1	302.353	0.703	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@@H]1C[N@@H+](C2CC2)C[C@H]1C	ZINC000611648969	396903476	/nfs/dbraw/zinc/90/34/76/396903476.db2.gz	LMPPJXPAOYDGLF-TZMCWYRMSA-N	1	1	309.410	0.294	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@@H](C)C1=CC[N@@H+](C)CC1	ZINC000611761350	396925738	/nfs/dbraw/zinc/92/57/38/396925738.db2.gz	ZKBAVMWCRQBCSR-ZDUSSCGKSA-N	1	1	309.410	0.462	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000612045153	396988672	/nfs/dbraw/zinc/98/86/72/396988672.db2.gz	QKGXWHVXXUYAEU-LSDHHAIUSA-N	1	1	323.437	0.828	10	30		DCEEMO
C=CCN(CC=C)C(=O)C[NH2+][C@H]1CCO[C@H]1c1nc(C)no1	ZINC000626145700	397090117	/nfs/dbraw/zinc/09/01/17/397090117.db2.gz	CNAVXUBQPMUGBR-GXTWGEPZSA-N	1	1	306.366	0.998	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@H](C)[N@H+]1CC[C@@](OC)(C(=O)OC)C1	ZINC000599567088	397473803	/nfs/dbraw/zinc/47/38/03/397473803.db2.gz	LVVZFTHKYNPYJH-BBRMVZONSA-N	1	1	310.394	0.839	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@@H](n2ccnn2)CC1	ZINC000602890452	397513638	/nfs/dbraw/zinc/51/36/38/397513638.db2.gz	ZYMUZQWFRCVNKP-GFCCVEGCSA-N	1	1	306.370	0.317	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H](n2ccnn2)CC1	ZINC000602890453	397513701	/nfs/dbraw/zinc/51/37/01/397513701.db2.gz	ZYMUZQWFRCVNKP-LBPRGKRZSA-N	1	1	306.370	0.317	10	30		DCEEMO
C=CCNC(=O)C[NH+]1CCC(c2cc(C(=O)OC)on2)CC1	ZINC000602999277	397546425	/nfs/dbraw/zinc/54/64/25/397546425.db2.gz	CLJSCANEPBWBAG-UHFFFAOYSA-N	1	1	307.350	0.943	10	30		DCEEMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)NCc1ccc(C#N)cc1F	ZINC000609550571	397781726	/nfs/dbraw/zinc/78/17/26/397781726.db2.gz	JATCKKHRHRRUJC-CQSZACIVSA-N	1	1	319.384	0.742	10	30		DCEEMO
CN(CCC[NH+]1CCN(C)CC1)C(=O)c1cc(C#N)cn1C	ZINC000081755486	415486408	/nfs/dbraw/zinc/48/64/08/415486408.db2.gz	VFBKESKSAUNYMY-UHFFFAOYSA-N	1	1	303.410	0.606	10	30		DCEEMO
C=CCNC(=O)C[N@@H+](C)C1CCN(CCn2cccn2)CC1	ZINC000105863048	415637196	/nfs/dbraw/zinc/63/71/96/415637196.db2.gz	HUYYNFIXZNKCML-UHFFFAOYSA-N	1	1	305.426	0.582	10	30		DCEEMO
C#CC[NH+]1CCC(C(=O)N2CC[N@@H+](CCOC)[C@H](CC)C2)CC1	ZINC000117300291	415732859	/nfs/dbraw/zinc/73/28/59/415732859.db2.gz	ODOZTGGALLUVIV-QGZVFWFLSA-N	1	1	321.465	0.901	10	30		DCEEMO
C=C[C@@](C)(O)CC(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1	ZINC000354258414	415784903	/nfs/dbraw/zinc/78/49/03/415784903.db2.gz	ZTBJOXYRWFRMCZ-DOTOQJQBSA-N	1	1	309.454	0.942	10	30		DCEEMO
C[C@@H]1C[N@H+](C2CC2)C[C@@H]1NC(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000328988569	416142184	/nfs/dbraw/zinc/14/21/84/416142184.db2.gz	FBROKOJDBWKGGI-VZZFWQQMSA-N	1	1	320.397	0.204	10	30		DCEEMO
C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NC([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000328988569	416142186	/nfs/dbraw/zinc/14/21/86/416142186.db2.gz	FBROKOJDBWKGGI-VZZFWQQMSA-N	1	1	320.397	0.204	10	30		DCEEMO
C[C@@H]1C[N@H+](C2CC2)C[C@@H]1NC([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000328988569	416142189	/nfs/dbraw/zinc/14/21/89/416142189.db2.gz	FBROKOJDBWKGGI-VZZFWQQMSA-N	1	1	320.397	0.204	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)NC[C@@H](C)CN1CC[NH+](C)CC1	ZINC000340774638	416193167	/nfs/dbraw/zinc/19/31/67/416193167.db2.gz	MGYULOZITVGOKF-OAHLLOKOSA-N	1	1	324.469	0.411	10	30		DCEEMO
CCN(CCC#N)C(=O)C[N@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000246584624	416332091	/nfs/dbraw/zinc/33/20/91/416332091.db2.gz	WJQXQVCZLIKJIT-CABCVRRESA-N	1	1	308.426	0.401	10	30		DCEEMO
C=CCNC(=O)CNC(=O)NC[C@@H]1CC[N@H+]1C1CCCCC1	ZINC000623862428	416907715	/nfs/dbraw/zinc/90/77/15/416907715.db2.gz	TYCVAETVBCQUOG-AWEZNQCLSA-N	1	1	308.426	0.995	10	30		DCEEMO
C=C[C@@](C)(O)C(=O)NC[C@@H]1C[N@H+](C)CCN1Cc1ccccc1	ZINC000620721414	417269737	/nfs/dbraw/zinc/26/97/37/417269737.db2.gz	DPLWBAFFARFDAN-SJLPKXTDSA-N	1	1	317.433	0.856	10	30		DCEEMO
C=C[C@@](C)(O)C(=O)NC[C@@H]1C[N@@H+](C)CCN1Cc1ccccc1	ZINC000620721414	417269745	/nfs/dbraw/zinc/26/97/45/417269745.db2.gz	DPLWBAFFARFDAN-SJLPKXTDSA-N	1	1	317.433	0.856	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)CCCCC#N)[C@@H]2C1	ZINC000408028282	290170084	/nfs/dbraw/zinc/17/00/84/290170084.db2.gz	PFQVTYPBIPDVPP-OLZOCXBDSA-N	1	1	301.412	0.415	10	30		DCEEMO
C[C@H]1C[N@H+]2CCC[C@@H]2CN1CC(=O)N(CCC#N)CCC#N	ZINC000113271406	300315092	/nfs/dbraw/zinc/31/50/92/300315092.db2.gz	SAFFRMNSACCENQ-LSDHHAIUSA-N	1	1	303.410	0.811	10	30		DCEEMO
C[C@H](O)C[N@H+]1CCN(C(=O)N[C@@H]2CCO[C@@H]2C2CC2)C[C@H]1C	ZINC000329783176	336081218	/nfs/dbraw/zinc/08/12/18/336081218.db2.gz	OHYZJIBRAZBOTH-AYRXBEOTSA-N	1	1	311.426	0.855	10	30		DCEEMO
Cc1cc(=O)[nH]cc1C(=O)NCCC(=O)N1CC[NH+](C)CC1	ZINC000329891488	336092827	/nfs/dbraw/zinc/09/28/27/336092827.db2.gz	HYFMMTZEVIYHLX-UHFFFAOYSA-N	1	1	306.366	0.564	10	30		DCEEMO
CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CC[C@]2(O)CCCC[C@H]2C1	ZINC000330080332	336111862	/nfs/dbraw/zinc/11/18/62/336111862.db2.gz	OZYKTMRTBWCGHX-ZMSDIMECSA-N	1	1	324.469	0.773	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[NH+]1CCC(c2nncn2CC)CC1	ZINC000105929625	337386791	/nfs/dbraw/zinc/38/67/91/337386791.db2.gz	PVAMYHLJWDASIT-UHFFFAOYSA-N	1	1	320.397	0.489	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@H]1CCCC[N@@H+]1CCO	ZINC000425881730	338018200	/nfs/dbraw/zinc/01/82/00/338018200.db2.gz	TWSISGPLLQBVJM-ZNMIVQPWSA-N	1	1	311.426	0.724	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@@H+](CCCOc2cccc(C#N)c2)C1	ZINC000156436788	525215122	/nfs/dbraw/zinc/21/51/22/525215122.db2.gz	HUHJCAWVOSCJBT-AWEZNQCLSA-N	1	1	323.418	0.951	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N1CC[C@H](c2cnn(C)c2)C1	ZINC000262478053	526370172	/nfs/dbraw/zinc/37/01/72/526370172.db2.gz	QQLPRDVRFSADFK-ZFWWWQNUSA-N	1	1	304.442	0.879	10	30		DCEEMO
C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@@H]1C[C@@H](C)N(C2CC2)C1	ZINC000262800410	526375946	/nfs/dbraw/zinc/37/59/46/526375946.db2.gz	QZBLTKXHHYWTOH-KKZNHRDASA-N	1	1	308.348	0.700	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](n2cncn2)C1	ZINC000247212776	526601554	/nfs/dbraw/zinc/60/15/54/526601554.db2.gz	PVANWFYJOFUYSG-VXGBXAGGSA-N	1	1	306.370	0.315	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCC[C@@H](n2cncn2)C1	ZINC000247212776	526601559	/nfs/dbraw/zinc/60/15/59/526601559.db2.gz	PVANWFYJOFUYSG-VXGBXAGGSA-N	1	1	306.370	0.315	10	30		DCEEMO
CCN(CCNC(=[NH+]C)N1CCC[C@@]2(CNC(=O)C2)C1)C(C)C	ZINC000261819972	528475910	/nfs/dbraw/zinc/47/59/10/528475910.db2.gz	UJOWPZHAFWWXPY-QGZVFWFLSA-N	1	1	323.485	0.894	10	30		DCEEMO
O=C(NCC[NH+]1CCSCC1)N1CCc2cncnc2C1	ZINC000329255069	546045451	/nfs/dbraw/zinc/04/54/51/546045451.db2.gz	BHHPDSXCWHWERS-UHFFFAOYSA-N	1	1	307.423	0.798	10	30		DCEEMO
C=CCOC[C@@H]1NC(=O)N(C[C@@H]2CCC[N@@H+]2CCOC)C1=O	ZINC000348402047	663781609	/nfs/dbraw/zinc/78/16/09/663781609.db2.gz	YULHRFZLFGSBHK-STQMWFEESA-N	1	1	311.382	0.220	10	30		DCEEMO
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C[C@H]1CN(C(=O)c2ccccc2OCC#N)CC[N@@H+]1CCO	ZINC000188701889	670038084	/nfs/dbraw/zinc/03/80/84/670038084.db2.gz	ALJYNOVTSDJSRD-ZDUSSCGKSA-N	1	1	303.362	0.728	10	30		DCEEMO
C[C@H]1CN(C(=O)c2ccccc2OCC#N)CC[N@H+]1CCO	ZINC000188701889	670038087	/nfs/dbraw/zinc/03/80/87/670038087.db2.gz	ALJYNOVTSDJSRD-ZDUSSCGKSA-N	1	1	303.362	0.728	10	30		DCEEMO
C[N@@H+]1CC[C@@H](CNCCS(=O)(=O)c2cccc(C#N)c2)C1	ZINC000163071124	1182498267	/nfs/dbraw/zinc/49/82/67/1182498267.db2.gz	QWIPJJRPJSPGKH-AWEZNQCLSA-N	1	1	307.419	0.873	10	30		DCEEMO
C[N@H+]1CC[C@@H](CNCCS(=O)(=O)c2cccc(C#N)c2)C1	ZINC000163071124	1182498270	/nfs/dbraw/zinc/49/82/70/1182498270.db2.gz	QWIPJJRPJSPGKH-AWEZNQCLSA-N	1	1	307.419	0.873	10	30		DCEEMO
CC[C@@H]1CN([C@H](C)C(=O)N(C)CCC#N)CC[N@H+]1CCOC	ZINC000247200154	529401357	/nfs/dbraw/zinc/40/13/57/529401357.db2.gz	OWPSADIRIYCPFV-HUUCEWRRSA-N	1	1	310.442	0.790	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)o3)[C@@H]2C1	ZINC000286598544	219075422	/nfs/dbraw/zinc/07/54/22/219075422.db2.gz	GVOUBYFHRQBZQL-NEPJUHHUSA-N	1	1	311.363	0.245	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)o3)[C@@H]2C1	ZINC000286598544	219075425	/nfs/dbraw/zinc/07/54/25/219075425.db2.gz	GVOUBYFHRQBZQL-NEPJUHHUSA-N	1	1	311.363	0.245	10	30		DCEEMO
CN(C)C(=O)C1CC[NH+](CC(=O)N[C@](C)(C#N)C2CC2)CC1	ZINC000042979396	395751213	/nfs/dbraw/zinc/75/12/13/395751213.db2.gz	NNVDHXJYJAPBOM-MRXNPFEDSA-N	1	1	306.410	0.595	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@H+](CCOc2ccccc2C#N)C1	ZINC000116888855	395848693	/nfs/dbraw/zinc/84/86/93/395848693.db2.gz	ZUXDWBZILLXYIQ-ZDUSSCGKSA-N	1	1	309.391	0.561	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@@H+](CCOc2ccccc2C#N)C1	ZINC000116888855	395848696	/nfs/dbraw/zinc/84/86/96/395848696.db2.gz	ZUXDWBZILLXYIQ-ZDUSSCGKSA-N	1	1	309.391	0.561	10	30		DCEEMO
Cc1cc(C#N)ccc1C(=O)NCCC(=O)N1CC[NH+](C)CC1	ZINC000178707904	396204897	/nfs/dbraw/zinc/20/48/97/396204897.db2.gz	FKSFDVXJGNOGBQ-UHFFFAOYSA-N	1	1	314.389	0.761	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)NC[C@@H](C(C)C)N1CC[NH+](C)CC1	ZINC000185300186	396324532	/nfs/dbraw/zinc/32/45/32/396324532.db2.gz	ZCYRQNLMCCQDKI-CABCVRRESA-N	1	1	312.458	0.495	10	30		DCEEMO
COc1ccc(C[N@H+]2CC[C@](O)(Cn3ccnn3)C2)cc1C#N	ZINC000585793349	396656241	/nfs/dbraw/zinc/65/62/41/396656241.db2.gz	QVYRGRVPNLAYJF-MRXNPFEDSA-N	1	1	313.361	0.795	10	30		DCEEMO
C[C@@H]1C[C@H](NC(=O)N2CCS(=O)(=O)[C@@H](C)C2)CC[N@H+]1C	ZINC000329602658	396846557	/nfs/dbraw/zinc/84/65/57/396846557.db2.gz	FWVFDFKFGVYXJE-GRYCIOLGSA-N	1	1	303.428	0.502	10	30		DCEEMO
C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CC[C@](OC)(C(=O)OC)C1	ZINC000599567090	397474225	/nfs/dbraw/zinc/47/42/25/397474225.db2.gz	LVVZFTHKYNPYJH-CZUORRHYSA-N	1	1	310.394	0.839	10	30		DCEEMO
C#CCC[NH+]1CCN(CC(=O)NCc2ccc(OC)cc2)CC1	ZINC000127435940	415889886	/nfs/dbraw/zinc/88/98/86/415889886.db2.gz	KBFWFUSQOHXILF-UHFFFAOYSA-N	1	1	315.417	0.952	10	30		DCEEMO
C=CCN1CC[C@H]([N@@H+]2C[C@H](OC)C[C@H]2CC(=O)OCC)C1=O	ZINC000337214422	415929639	/nfs/dbraw/zinc/92/96/39/415929639.db2.gz	XLUKEUJYRRIPAT-MJBXVCDLSA-N	1	1	310.394	0.816	10	30		DCEEMO
C[C@@H](O)C[N@H+]1CCN(c2ccc([N+](=O)[O-])c(C#N)n2)[C@H](C)C1	ZINC000302812079	416099502	/nfs/dbraw/zinc/09/95/02/416099502.db2.gz	HGOAXJGZDSRLRQ-GHMZBOCLSA-N	1	1	305.338	0.753	10	30		DCEEMO
C[N@@H+]1CCO[C@@H](C(=O)NC[C@@H]2C[C@H](F)CN2c2cccnn2)C1	ZINC000328631145	416124927	/nfs/dbraw/zinc/12/49/27/416124927.db2.gz	KCQSFQLBKUVEPQ-RWMBFGLXSA-N	1	1	323.372	0.681	10	30		DCEEMO
C[N@H+]1CCO[C@@H](C(=O)NC[C@@H]2C[C@H](F)CN2c2cccnn2)C1	ZINC000328631145	416124931	/nfs/dbraw/zinc/12/49/31/416124931.db2.gz	KCQSFQLBKUVEPQ-RWMBFGLXSA-N	1	1	323.372	0.681	10	30		DCEEMO
C[N@@H+]1CCO[C@H](C(=O)NC[C@@H]2C[C@H](F)CN2c2cccnn2)C1	ZINC000328631144	416125594	/nfs/dbraw/zinc/12/55/94/416125594.db2.gz	KCQSFQLBKUVEPQ-AVGNSLFASA-N	1	1	323.372	0.681	10	30		DCEEMO
C[N@H+]1CCO[C@H](C(=O)NC[C@@H]2C[C@H](F)CN2c2cccnn2)C1	ZINC000328631144	416125597	/nfs/dbraw/zinc/12/55/97/416125597.db2.gz	KCQSFQLBKUVEPQ-AVGNSLFASA-N	1	1	323.372	0.681	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](C[C@H](O)CCOC(C)C)CC1	ZINC000349252061	416253817	/nfs/dbraw/zinc/25/38/17/416253817.db2.gz	KXVNGQFFEVAGFC-OAHLLOKOSA-N	1	1	313.442	0.082	10	30		DCEEMO
CC[C@@H]1CN(CC(=O)N[C@](C)(C#N)C(C)C)CC[N@H+]1C[C@H](C)O	ZINC000247003175	416332496	/nfs/dbraw/zinc/33/24/96/416332496.db2.gz	BQQZBJVBICIIFG-ZMSDIMECSA-N	1	1	324.469	0.818	10	30		DCEEMO
CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1CCC[C@@H](Cn2cncn2)C1	ZINC000247385133	416332873	/nfs/dbraw/zinc/33/28/73/416332873.db2.gz	WIXNZZQMFCUQGC-LSDHHAIUSA-N	1	1	318.425	0.998	10	30		DCEEMO
Cc1ncsc1C[N@@H+](C)C[C@@H]1CCN(CC(=O)NCC#N)C1	ZINC000195261229	416325746	/nfs/dbraw/zinc/32/57/46/416325746.db2.gz	XVPCFINFNULFLJ-ZDUSSCGKSA-N	1	1	321.450	0.845	10	30		DCEEMO
Cc1cc(C#N)nc(N2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)n1	ZINC000367327732	416644526	/nfs/dbraw/zinc/64/45/26/416644526.db2.gz	TVFGVWJYEQLZKE-CQSZACIVSA-N	1	1	314.393	0.575	10	30		DCEEMO
C=CCn1cc(CNC(=O)N2C[C@@H](C)[N@H+](CCO)C[C@@H]2C)nn1	ZINC000516647130	416732067	/nfs/dbraw/zinc/73/20/67/416732067.db2.gz	JNKZPLQDIQHMAW-OLZOCXBDSA-N	1	1	322.413	0.061	10	30		DCEEMO
N#Cc1cc(N2CC[N@@H+]3CCOC[C@H]3C2)cc(N)c1[N+](=O)[O-]	ZINC000376436481	417030940	/nfs/dbraw/zinc/03/09/40/417030940.db2.gz	QWOKBCDLHZHMIS-GFCCVEGCSA-N	1	1	303.322	0.569	10	30		DCEEMO
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C[C@H](C#N)CN(C)S(=O)(=O)N(C)[C@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000407958782	417129247	/nfs/dbraw/zinc/12/92/47/417129247.db2.gz	STUUZOOXNZBFPQ-UPJWGTAASA-N	1	1	302.444	0.737	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2CC[N@H+](CCO)C[C@@H]2C)nc1	ZINC000450956937	417287173	/nfs/dbraw/zinc/28/71/73/417287173.db2.gz	SLLRSWJHMINROB-ZDUSSCGKSA-N	1	1	304.394	0.500	10	30		DCEEMO
CCOC(=O)[C@@H]1C[N@H+]([C@@H](C)C(=O)N(C)CCC#N)CC12COC2	ZINC000451137841	417305100	/nfs/dbraw/zinc/30/51/00/417305100.db2.gz	PQKYKPQSMOVECG-STQMWFEESA-N	1	1	323.393	0.258	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@H]([C@@H](O)C(F)(F)F)C1	ZINC000451914837	417416243	/nfs/dbraw/zinc/41/62/43/417416243.db2.gz	UXWXYDPMOHXFSD-LPEHRKFASA-N	1	1	323.315	0.632	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@H]([C@@H](O)C(F)(F)F)C1	ZINC000451914837	417416246	/nfs/dbraw/zinc/41/62/46/417416246.db2.gz	UXWXYDPMOHXFSD-LPEHRKFASA-N	1	1	323.315	0.632	10	30		DCEEMO
N#Cc1ccc(C[N@H+]2CCC[C@@H](n3cnc(C(N)=O)n3)C2)o1	ZINC000299740342	229374111	/nfs/dbraw/zinc/37/41/11/229374111.db2.gz	YPMVUWMSDNATMK-SNVBAGLBSA-N	1	1	300.322	0.679	10	30		DCEEMO
N#Cc1ccc(C[N@@H+]2CCC[C@@H](n3cnc(C(N)=O)n3)C2)o1	ZINC000299740342	229374114	/nfs/dbraw/zinc/37/41/14/229374114.db2.gz	YPMVUWMSDNATMK-SNVBAGLBSA-N	1	1	300.322	0.679	10	30		DCEEMO
COC(=O)CC[N@@H+]1CCN(C(=O)c2ccc(C#N)n2C)[C@H](C)C1	ZINC000450399137	267361824	/nfs/dbraw/zinc/36/18/24/267361824.db2.gz	CBHWHCHUIDRTAJ-GFCCVEGCSA-N	1	1	318.377	0.606	10	30		DCEEMO
COC(=O)CC[N@H+]1CCN(C(=O)c2ccc(C#N)n2C)[C@H](C)C1	ZINC000450399137	267361826	/nfs/dbraw/zinc/36/18/26/267361826.db2.gz	CBHWHCHUIDRTAJ-GFCCVEGCSA-N	1	1	318.377	0.606	10	30		DCEEMO
CC[N@@H+](CCNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1)C1CC1	ZINC000369217897	276126331	/nfs/dbraw/zinc/12/63/31/276126331.db2.gz	DEVINWIYCKPVQC-HNNXBMFYSA-N	1	1	305.426	0.852	10	30		DCEEMO
CC(C)C[C@H](CNC(=O)N1CCO[C@@H](C#N)C1)[NH+]1CCOCC1	ZINC000106330268	279151198	/nfs/dbraw/zinc/15/11/98/279151198.db2.gz	INMBRHVCGHGGBB-CABCVRRESA-N	1	1	324.425	0.667	10	30		DCEEMO
C[N@H+]1CC[C@]2(CCN(C([O-])=[NH+][C@H]3COC[C@H]3n3ccnn3)C2)C1	ZINC000330214676	336125175	/nfs/dbraw/zinc/12/51/75/336125175.db2.gz	LWEDWGVFAMIQPA-GUTXKFCHSA-N	1	1	320.397	0.160	10	30		DCEEMO
C[N@@H+]1CC[C@]2(CCN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C2)C1	ZINC000330214676	336125176	/nfs/dbraw/zinc/12/51/76/336125176.db2.gz	LWEDWGVFAMIQPA-GUTXKFCHSA-N	1	1	320.397	0.160	10	30		DCEEMO
C[N@H+]1CC[C@]2(CCN(C(=O)N[C@H]3COC[C@H]3n3ccnn3)C2)C1	ZINC000330214676	336125178	/nfs/dbraw/zinc/12/51/78/336125178.db2.gz	LWEDWGVFAMIQPA-GUTXKFCHSA-N	1	1	320.397	0.160	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2CC[N@@H+](CCO)[C@@H](C)C2)nc1	ZINC000302472251	336359374	/nfs/dbraw/zinc/35/93/74/336359374.db2.gz	WEOYLNIRYVZJRR-ZDUSSCGKSA-N	1	1	304.394	0.500	10	30		DCEEMO
C=CCn1c([C@@H]2CCOC2)nnc1N1CC[N@@H+]2CCOC[C@@H]2C1	ZINC000548848350	341277868	/nfs/dbraw/zinc/27/78/68/341277868.db2.gz	KUEZPVFFZUCJCU-KGLIPLIRSA-N	1	1	319.409	0.489	10	30		DCEEMO
C=CCn1c([C@@H]2CCOC2)nnc1N1CC[N@H+]2CCOC[C@@H]2C1	ZINC000548848350	341277869	/nfs/dbraw/zinc/27/78/69/341277869.db2.gz	KUEZPVFFZUCJCU-KGLIPLIRSA-N	1	1	319.409	0.489	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N1CC[C@@H](N2CCOCC2)C1	ZINC000262439156	526370213	/nfs/dbraw/zinc/37/02/13/526370213.db2.gz	HDEMNONNVFBWTC-LSDHHAIUSA-N	1	1	309.458	0.063	10	30		DCEEMO
C[NH+]=C(NCCN(C)C(C)C)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261757772	526413116	/nfs/dbraw/zinc/41/31/16/526413116.db2.gz	MPSMICLMNRGEFC-MRXNPFEDSA-N	1	1	309.458	0.504	10	30		DCEEMO
C=CCOCCNC(=O)N1CCN([C@@H]2CCC[N@H+](C)C2)CC1	ZINC000378558177	526775952	/nfs/dbraw/zinc/77/59/52/526775952.db2.gz	GHHMSKPKGOOEJI-OAHLLOKOSA-N	1	1	310.442	0.610	10	30		DCEEMO
C#CCOCCC(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1	ZINC000154247528	527063721	/nfs/dbraw/zinc/06/37/21/527063721.db2.gz	FEXBJAQVUZNMAY-SJPCQFCGSA-N	1	1	319.449	0.796	10	30		DCEEMO
CC[NH+]=C(NCCN1CCCC1)N1CC[C@@H](N2CCOCC2)C1	ZINC000175525304	528805500	/nfs/dbraw/zinc/80/55/00/528805500.db2.gz	ZCPIFRKQAVKTFX-MRXNPFEDSA-N	1	1	323.485	0.454	10	30		DCEEMO
CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)N[C@@H](C#N)C2CC2)CC1=O	ZINC000246316295	529077260	/nfs/dbraw/zinc/07/72/60/529077260.db2.gz	ZDECWTIKBLGARB-ZNMIVQPWSA-N	1	1	318.421	0.738	10	30		DCEEMO
CC(C)[C@@H](CNC(=O)CN1CC(=O)NC1=O)[NH+]1CCOCC1	ZINC000329235231	546045012	/nfs/dbraw/zinc/04/50/12/546045012.db2.gz	NGZIERHKWCZPNQ-LLVKDONJSA-N	1	1	312.370	0.692	10	30		DCEEMO
C=C(Br)CNC(=O)N1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1	ZINC000185672129	666543599	/nfs/dbraw/zinc/54/35/99/666543599.db2.gz	QVEASLCLLPANAD-WDEREUQCSA-N	1	1	320.231	0.992	10	30		DCEEMO
C=CCn1nnn(CN2CC[N@H+](CCOC)[C@@H](C)C2)c1=S	ZINC000117322790	671193268	/nfs/dbraw/zinc/19/32/68/671193268.db2.gz	PTYPTDAYRSBRSG-LBPRGKRZSA-N	1	1	312.443	0.605	10	30		DCEEMO
COCC[N@H+]1CCC[C@H]1CNS(=O)(=O)CC1(C#N)CC1	ZINC000180413260	237259059	/nfs/dbraw/zinc/25/90/59/237259059.db2.gz	FHMPEOZACPBSAG-LBPRGKRZSA-N	1	1	301.412	0.320	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N1CC[C@H]2CC[N@@H+](C)C[C@@H]21	ZINC000369121596	239164185	/nfs/dbraw/zinc/16/41/85/239164185.db2.gz	HOSXIMRXHBKBTG-UPJWGTAASA-N	1	1	300.428	0.349	10	30		DCEEMO
N#C[C@@H]1CCC[C@@H]1[NH2+]CC(=O)N1CCN(C(=O)C2CC2)CC1	ZINC000408199333	239262062	/nfs/dbraw/zinc/26/20/62/239262062.db2.gz	REZFXZWTIGJNFV-KBPBESRZSA-N	1	1	304.394	0.349	10	30		DCEEMO
CN(CCC#N)S(=O)(=O)N[C@H](C[NH+](C)C)c1ccccc1	ZINC000097205858	395756133	/nfs/dbraw/zinc/75/61/33/395756133.db2.gz	JWYGKDASENGJOP-CQSZACIVSA-N	1	1	310.423	0.969	10	30		DCEEMO
CC[C@@H]1CN(CC(=O)N(CC)C[C@@H](C)C#N)CC[N@H+]1C[C@@H](C)O	ZINC000105827490	395780958	/nfs/dbraw/zinc/78/09/58/395780958.db2.gz	XWWSEAXHRBYPLP-ARFHVFGLSA-N	1	1	324.469	0.772	10	30		DCEEMO
COCC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc(C#N)nc1	ZINC000108400138	395789358	/nfs/dbraw/zinc/78/93/58/395789358.db2.gz	CZYKPYCGVDJXMI-ZDUSSCGKSA-N	1	1	324.406	0.342	10	30		DCEEMO
COCC[N@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc(C#N)nc1	ZINC000108400138	395789360	/nfs/dbraw/zinc/78/93/60/395789360.db2.gz	CZYKPYCGVDJXMI-ZDUSSCGKSA-N	1	1	324.406	0.342	10	30		DCEEMO
C[N@@H+]1C[C@H]2CN(C[C@H](O)COc3ccc(C#N)cc3)C[C@H]2C1	ZINC000193611926	395773704	/nfs/dbraw/zinc/77/37/04/395773704.db2.gz	RDTWQEBIIZIZBG-XHSDSOJGSA-N	1	1	301.390	0.791	10	30		DCEEMO
C=CCOC[C@@H](NC(=O)Cn1c[nH+]c2c1CCCC2)C(=O)OC	ZINC000581919320	396593119	/nfs/dbraw/zinc/59/31/19/396593119.db2.gz	QQZIYTBHWAXYCW-CYBMUJFWSA-N	1	1	321.377	0.622	10	30		DCEEMO
COc1cc(C[N@H+]2CCC[C@](O)(CC(N)=O)C2)ccc1C#N	ZINC000591629544	396949028	/nfs/dbraw/zinc/94/90/28/396949028.db2.gz	GZKGNXVDYDRRQY-INIZCTEOSA-N	1	1	303.362	0.769	10	30		DCEEMO
C=CCC1(C(=O)N2CC[N@@H+](C)C[C@H](C(=O)OC)C2)CCOCC1	ZINC000424887616	397402944	/nfs/dbraw/zinc/40/29/44/397402944.db2.gz	VBGDKPZOQCTUIE-AWEZNQCLSA-N	1	1	324.421	0.923	10	30		DCEEMO
COc1cc(C[N@@H+]2CCC[C@]3(C2)NC(=O)NC3=O)ccc1C#N	ZINC000367024694	159305350	/nfs/dbraw/zinc/30/53/50/159305350.db2.gz	RQAFAIPCELIIHZ-MRXNPFEDSA-N	1	1	314.345	0.741	10	30		DCEEMO
COc1cc(C[N@H+]2CCC[C@]3(C2)NC(=O)NC3=O)ccc1C#N	ZINC000367024694	159305351	/nfs/dbraw/zinc/30/53/51/159305351.db2.gz	RQAFAIPCELIIHZ-MRXNPFEDSA-N	1	1	314.345	0.741	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCCc2cnn(C)c2)CC1	ZINC000047660841	415279462	/nfs/dbraw/zinc/27/94/62/415279462.db2.gz	IYWLMHAGZRNZMK-UHFFFAOYSA-N	1	1	305.426	0.273	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@@H]1CN1CCOCC1	ZINC000109819229	415682889	/nfs/dbraw/zinc/68/28/89/415682889.db2.gz	VEFURNVDAQJKHQ-CQSZACIVSA-N	1	1	324.425	0.185	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCCC[C@@H]1CN1CCOCC1	ZINC000109819229	415682893	/nfs/dbraw/zinc/68/28/93/415682893.db2.gz	VEFURNVDAQJKHQ-CQSZACIVSA-N	1	1	324.425	0.185	10	30		DCEEMO
C=CC[NH+]1CCC(NC(=O)N2CCS(=O)(=O)[C@@H](C)C2)CC1	ZINC000127216283	415885659	/nfs/dbraw/zinc/88/56/59/415885659.db2.gz	SOTXDRNYZZXLRQ-LBPRGKRZSA-N	1	1	315.439	0.465	10	30		DCEEMO
C=CCSCCNC(=O)C(=O)N(C)[C@H]1CC[N@H+](C2CC2)C1	ZINC000355295312	415860343	/nfs/dbraw/zinc/86/03/43/415860343.db2.gz	YJVRUZMUDPYQGS-ZDUSSCGKSA-N	1	1	311.451	0.717	10	30		DCEEMO
C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329527261	416174815	/nfs/dbraw/zinc/17/48/15/416174815.db2.gz	UELMIQDSEFONJS-YIYPIFLZSA-N	1	1	320.397	0.301	10	30		DCEEMO
CN1CCO[C@@H](CNC(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)C1	ZINC000329776983	416190150	/nfs/dbraw/zinc/19/01/50/416190150.db2.gz	OQJHQTPUPGIJRW-DKUMPPAJSA-N	1	1	310.442	0.836	10	30		DCEEMO
C=CCCC[C@H](C)[N@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000340875048	416196026	/nfs/dbraw/zinc/19/60/26/416196026.db2.gz	QJTUTZBSSVMBBG-STQMWFEESA-N	1	1	302.440	0.966	10	30		DCEEMO
C=CCCC[C@H](C)[N@@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000340875048	416196029	/nfs/dbraw/zinc/19/60/29/416196029.db2.gz	QJTUTZBSSVMBBG-STQMWFEESA-N	1	1	302.440	0.966	10	30		DCEEMO
C=CCCOCCNC(=O)C(=O)N(C)[C@H]1CC[N@H+](C2CC2)C1	ZINC000341998871	416263364	/nfs/dbraw/zinc/26/33/64/416263364.db2.gz	OFVAROKXJBBYRD-AWEZNQCLSA-N	1	1	309.410	0.390	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCCC[C@@H]1CC(=O)NCC	ZINC000342032005	416270979	/nfs/dbraw/zinc/27/09/79/416270979.db2.gz	MFSGVQNXWLHNNN-GFCCVEGCSA-N	1	1	310.398	0.379	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2C[C@H](C)[N@H+](CCO)C[C@@H]2C)nc1	ZINC000418996515	416395780	/nfs/dbraw/zinc/39/57/80/416395780.db2.gz	FIAFARQTFZNOEI-KBPBESRZSA-N	1	1	318.421	0.889	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N1C[C@H](C)[N@H+](CCO)C[C@H]1C	ZINC000564888962	416898475	/nfs/dbraw/zinc/89/84/75/416898475.db2.gz	BRSJWFZULJCHCK-XGUBFFRZSA-N	1	1	311.426	0.674	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1C[C@@H](C)[N@H+](CCO)[C@@H](C)C1	ZINC000615863307	416927901	/nfs/dbraw/zinc/92/79/01/416927901.db2.gz	HVZSEULUDGLYPU-GUTXKFCHSA-N	1	1	311.426	0.371	10	30		DCEEMO
C=C(C)C[C@H](NC(C)=O)C(=O)N1C[C@@H](C)[N@@H+](CCO)[C@@H](C)C1	ZINC000615863307	416927911	/nfs/dbraw/zinc/92/79/11/416927911.db2.gz	HVZSEULUDGLYPU-GUTXKFCHSA-N	1	1	311.426	0.371	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1C[C@H](N2CCOCC2)[C@@H](C)C1	ZINC000246471900	276352013	/nfs/dbraw/zinc/35/20/13/276352013.db2.gz	ODONNOHPMVRBEP-PMPSAXMXSA-N	1	1	322.453	0.647	10	30		DCEEMO
CN(C)C(=O)[C@@H]1CCC[N@H+]1CCCNc1ccncc1C#N	ZINC000548480168	288147398	/nfs/dbraw/zinc/14/73/98/288147398.db2.gz	GBDZVGIADQBFNI-HNNXBMFYSA-N	1	1	301.394	0.730	10	30		DCEEMO
C#CCNC(=O)[C@H](C)[NH+]1CCC(N(C)c2cccnn2)CC1	ZINC000105806889	335788391	/nfs/dbraw/zinc/78/83/91/335788391.db2.gz	RLKNSCDGNXTCBV-ZDUSSCGKSA-N	1	1	301.394	0.515	10	30		DCEEMO
Cc1nc(CNC(=O)N2CCC([N@@H+]3CCO[C@@H](C)C3)CC2)no1	ZINC000329799142	336083256	/nfs/dbraw/zinc/08/32/56/336083256.db2.gz	HFLHGTINBJVSMF-NSHDSACASA-N	1	1	323.397	0.977	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1C[C@@H](C)[N@H+](C2CC2)C1	ZINC000425881795	338018194	/nfs/dbraw/zinc/01/81/94/338018194.db2.gz	CZKTXBZYQSPHGA-OSFYFWSMSA-N	1	1	321.421	0.435	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000425893468	338018563	/nfs/dbraw/zinc/01/85/63/338018563.db2.gz	XJYAGYRTUTUNQB-RQJABVFESA-N	1	1	309.410	0.293	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@H]1CC[N@H+](C)C[C@@H]1C	ZINC000425906986	338018790	/nfs/dbraw/zinc/01/87/90/338018790.db2.gz	ASEXXBDPWNPBMQ-AJNGGQMLSA-N	1	1	323.437	0.492	10	30		DCEEMO
N#CCCS(=O)(=O)N1CCC(C[NH+]2CCOCC2)CC1	ZINC000408191654	534651605	/nfs/dbraw/zinc/65/16/05/534651605.db2.gz	IYRUKFMAWSJENH-UHFFFAOYSA-N	1	1	301.412	0.274	10	30		DCEEMO
C[NH+]=C(NC[C@H](O)C(F)(F)F)N[C@@H]1C[C@H](C)N(C2CC2)C1	ZINC000262800413	526376227	/nfs/dbraw/zinc/37/62/27/526376227.db2.gz	QZBLTKXHHYWTOH-NGZCFLSTSA-N	1	1	308.348	0.700	10	30		DCEEMO
C[NH+]=C(NC[C@H]1CCCN1C)N1CCN(Cc2ccon2)CC1	ZINC000261769847	526377460	/nfs/dbraw/zinc/37/74/60/526377460.db2.gz	NWVKHQXJKJNIPG-OAHLLOKOSA-N	1	1	320.441	0.462	10	30		DCEEMO
C[NH+]=C(NC[C@H]1CN2CCN1CC2)N(C)Cc1csc(C)n1	ZINC000261744409	526378335	/nfs/dbraw/zinc/37/83/35/526378335.db2.gz	MUVUBMUYDKMLML-AWEZNQCLSA-N	1	1	322.482	0.459	10	30		DCEEMO
CCN(CCC#N)C(=O)CN1CCC([N@H+]2CCO[C@@H](C)C2)CC1	ZINC000171749663	528356985	/nfs/dbraw/zinc/35/69/85/528356985.db2.gz	NOZSTSDNNOXVPG-HNNXBMFYSA-N	1	1	322.453	0.934	10	30		DCEEMO
CC[NH+]=C(NCc1noc(C)n1)N[C@@H]1CN(C2CC2)C[C@@H]1C	ZINC000261937508	528819942	/nfs/dbraw/zinc/81/99/42/528819942.db2.gz	CTILMADIRFXYTG-GXFFZTMASA-N	1	1	306.414	0.916	10	30		DCEEMO
C[C@@H](Cn1cncn1)NC([O-])=[NH+]CC[N@@H+]1CCOCC1(C)C	ZINC000328906816	546040993	/nfs/dbraw/zinc/04/09/93/546040993.db2.gz	BQSAWIZPJLDMTO-LBPRGKRZSA-N	1	1	310.402	0.281	10	30		DCEEMO
C[C@@H](Cn1cncn1)NC([O-])=[NH+]CC[N@H+]1CCOCC1(C)C	ZINC000328906816	546040995	/nfs/dbraw/zinc/04/09/95/546040995.db2.gz	BQSAWIZPJLDMTO-LBPRGKRZSA-N	1	1	310.402	0.281	10	30		DCEEMO
CN1CC[N@@H+](C)C[C@@H]1CNC(=O)NCc1cn2c(n1)CCCC2	ZINC000329445025	546049105	/nfs/dbraw/zinc/04/91/05/546049105.db2.gz	KSILZNBFVHWPDR-AWEZNQCLSA-N	1	1	320.441	0.469	10	30		DCEEMO
C=CCNC(=O)CNC(=O)N[C@@H]1CC[N@@H+](CC2CCCC2)C1	ZINC000180722550	1185175500	/nfs/dbraw/zinc/17/55/00/1185175500.db2.gz	LRCCKUVQDZOIFB-CQSZACIVSA-N	1	1	308.426	0.852	10	30		DCEEMO
C[N@@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)nc3)[C@@H]2C1	ZINC000284864128	283090905	/nfs/dbraw/zinc/09/09/05/283090905.db2.gz	DBHVYHPBWGFHPB-KGLIPLIRSA-N	1	1	322.390	0.047	10	30		DCEEMO
C[N@H+]1CC[C@@H]2OCCN(S(=O)(=O)c3ccc(C#N)nc3)[C@@H]2C1	ZINC000284864128	283090906	/nfs/dbraw/zinc/09/09/06/283090906.db2.gz	DBHVYHPBWGFHPB-KGLIPLIRSA-N	1	1	322.390	0.047	10	30		DCEEMO
C#CCNC(=O)CN1CC[NH+](C[C@](C)(O)c2ccccc2)CC1	ZINC000491070451	241108775	/nfs/dbraw/zinc/10/87/75/241108775.db2.gz	BSUWGUXKRKWPMC-SFHVURJKSA-N	1	1	315.417	0.261	10	30		DCEEMO
COCC[N@@H+]1CCN(CC(=O)N[C@](C)(C#N)C(C)C)C[C@H]1C	ZINC000247127274	532966282	/nfs/dbraw/zinc/96/62/82/532966282.db2.gz	KDEPBVUQNOVJNL-GDBMZVCRSA-N	1	1	310.442	0.693	10	30		DCEEMO
COCC[N@H+]1CCN(CC(=O)N[C@](C)(C#N)C(C)C)C[C@H]1C	ZINC000247127274	532966288	/nfs/dbraw/zinc/96/62/88/532966288.db2.gz	KDEPBVUQNOVJNL-GDBMZVCRSA-N	1	1	310.442	0.693	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1CC[C@@H]2CC[N@@H+](C)C[C@@H]21	ZINC000369121546	285048407	/nfs/dbraw/zinc/04/84/07/285048407.db2.gz	GXXFWIXIUGWALM-RDBSUJKOSA-N	1	1	314.455	0.739	10	30		DCEEMO
C[C@@H](C#N)CNC(=O)N1CCN(C[C@@H]2CCCC[N@H+]2C)CC1	ZINC000182841511	396255338	/nfs/dbraw/zinc/25/53/38/396255338.db2.gz	PPSBRGWGHABEBP-GJZGRUSLSA-N	1	1	307.442	0.958	10	30		DCEEMO
C[C@@H](Oc1ccccc1C#N)C(=O)N1CC[N@H+](CCO)[C@H](C)C1	ZINC000188746788	396385961	/nfs/dbraw/zinc/38/59/61/396385961.db2.gz	VITBLKAXMVCBEV-ZIAGYGMSSA-N	1	1	317.389	0.851	10	30		DCEEMO
C[C@@H](Oc1ccccc1C#N)C(=O)N1CC[N@@H+](CCO)[C@H](C)C1	ZINC000188746788	396385964	/nfs/dbraw/zinc/38/59/64/396385964.db2.gz	VITBLKAXMVCBEV-ZIAGYGMSSA-N	1	1	317.389	0.851	10	30		DCEEMO
N#Cc1ccsc1NC(=O)CC[N@H+]1CCN2CCOC[C@@H]2C1	ZINC000371823847	396478008	/nfs/dbraw/zinc/47/80/08/396478008.db2.gz	SNRDTNPCRMIILS-ZDUSSCGKSA-N	1	1	320.418	0.965	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H](C(=O)NC(C)C)C1	ZINC000595848452	396669950	/nfs/dbraw/zinc/66/99/50/396669950.db2.gz	AYEVEILIFGPPJE-LBPRGKRZSA-N	1	1	310.398	0.235	10	30		DCEEMO
C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNc2ncncc2C#N)C1	ZINC000596551337	396794298	/nfs/dbraw/zinc/79/42/98/396794298.db2.gz	IDFJSFXBNQKDIO-QGZVFWFLSA-N	1	1	322.416	0.998	10	30		DCEEMO
C[N@H+]1CCN(Cc2ccccc2)[C@H](CNc2ncncc2C#N)C1	ZINC000596551337	396794301	/nfs/dbraw/zinc/79/43/01/396794301.db2.gz	IDFJSFXBNQKDIO-QGZVFWFLSA-N	1	1	322.416	0.998	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCN(c2[nH+]ccn2C)CC1	ZINC000612452842	397061284	/nfs/dbraw/zinc/06/12/84/397061284.db2.gz	VHSQGELVVAJJRO-CQSZACIVSA-N	1	1	319.409	0.540	10	30		DCEEMO
C[N@H+]1CC[C@@](O)(CNC(=O)NCc2ccc(C#N)cc2F)C1	ZINC000613063188	397186252	/nfs/dbraw/zinc/18/62/52/397186252.db2.gz	NQRMJLXIPXEIMS-OAHLLOKOSA-N	1	1	306.341	0.563	10	30		DCEEMO
C[C@@H]1C[N@H+](CCCOc2ccc(C#N)cc2)C[C@@H](C(N)=O)O1	ZINC000122299665	158220140	/nfs/dbraw/zinc/22/01/40/158220140.db2.gz	HLGDSMBSSYUJJY-DOMZBBRYSA-N	1	1	303.362	0.902	10	30		DCEEMO
C[C@@H]1C[N@@H+](CCCOc2ccc(C#N)cc2)C[C@@H](C(N)=O)O1	ZINC000122299665	158220141	/nfs/dbraw/zinc/22/01/41/158220141.db2.gz	HLGDSMBSSYUJJY-DOMZBBRYSA-N	1	1	303.362	0.902	10	30		DCEEMO
C[C@H](CC#N)N(C)S(=O)(=O)N1C[C@@H]2CCC[N@H+]2C[C@@H]1C	ZINC000363470690	298277353	/nfs/dbraw/zinc/27/73/53/298277353.db2.gz	KFOYGQHNDNVRLU-AGIUHOORSA-N	1	1	300.428	0.634	10	30		DCEEMO
C=CCCC[N@H+](C)CC(=O)N1CCN(CC(=O)N(C)C)CC1	ZINC000076733988	415455608	/nfs/dbraw/zinc/45/56/08/415455608.db2.gz	NXQYPZPGSSXFBB-UHFFFAOYSA-N	1	1	310.442	0.117	10	30		DCEEMO
C=CCSCCNC(=O)C(=O)N(C)[C@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000286523785	415633247	/nfs/dbraw/zinc/63/32/47/415633247.db2.gz	PKWKVKYCHJJXAD-OLZOCXBDSA-N	1	1	313.467	0.963	10	30		DCEEMO
COCC[N@@H+]1CCN(CC(=O)N(CCC#N)CCC#N)C[C@H]1C	ZINC000105834161	415635344	/nfs/dbraw/zinc/63/53/44/415635344.db2.gz	KPPPSGSQEZSNFB-OAHLLOKOSA-N	1	1	321.425	0.295	10	30		DCEEMO
COCC[N@H+]1CCN(CC(=O)N(CCC#N)CCC#N)C[C@H]1C	ZINC000105834161	415635354	/nfs/dbraw/zinc/63/53/54/415635354.db2.gz	KPPPSGSQEZSNFB-OAHLLOKOSA-N	1	1	321.425	0.295	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](Cc2ccc3c[nH]nc3c2)CC1	ZINC000122216183	415828435	/nfs/dbraw/zinc/82/84/35/415828435.db2.gz	CZCLFAYVGUKCHD-UHFFFAOYSA-N	1	1	313.405	0.983	10	30		DCEEMO
C=CCN1CC[C@@H]([N@H+]2CCCC[C@H]2CN2CCOCC2)C1=O	ZINC000337171205	415921463	/nfs/dbraw/zinc/92/14/63/415921463.db2.gz	FRMONMCUJHHGIR-JKSUJKDBSA-N	1	1	307.438	0.960	10	30		DCEEMO
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H]1CCC[N@H+]1C	ZINC000160847026	416009684	/nfs/dbraw/zinc/00/96/84/416009684.db2.gz	INIUJLWEWYEKOZ-JSGCOSHPSA-N	1	1	314.393	0.480	10	30		DCEEMO
C=C1CC(C)(C(=O)N[C@H]2CC[N@@H+](CCN3CCOCC3)C2)C1	ZINC000631324792	417851587	/nfs/dbraw/zinc/85/15/87/417851587.db2.gz	JPIQXVYFGSONII-HNNXBMFYSA-N	1	1	307.438	0.865	10	30		DCEEMO
C=C1CC(C)(C(=O)N[C@@H]2CC[N@@H+](CCN3CCOCC3)C2)C1	ZINC000631324793	417852131	/nfs/dbraw/zinc/85/21/31/417852131.db2.gz	JPIQXVYFGSONII-OAHLLOKOSA-N	1	1	307.438	0.865	10	30		DCEEMO
C[C@@H]1[C@H](N2CCOCC2)CC[N@H+]1CCC(=O)N(C)CCC#N	ZINC000368065352	278100645	/nfs/dbraw/zinc/10/06/45/278100645.db2.gz	SXWWFJKSFCMLOB-HUUCEWRRSA-N	1	1	308.426	0.544	10	30		DCEEMO
C[C@H](C(=O)N1CCC[C@@H]2C[N@@H+](C)CC[C@H]21)n1cnc(C#N)n1	ZINC000546255956	288017625	/nfs/dbraw/zinc/01/76/25/288017625.db2.gz	XTFOSMAEBXDTIS-JHJVBQTASA-N	1	1	302.382	0.653	10	30		DCEEMO
C=CCN(CC=C)C(=O)C[N@H+]1C[C@H](N2CCOCC2)[C@@H](C)C1	ZINC000177248346	337154738	/nfs/dbraw/zinc/15/47/38/337154738.db2.gz	YGKYIYXNFCUWTF-HOTGVXAUSA-N	1	1	307.438	0.840	10	30		DCEEMO
C#CC[NH+]1CCC(C(=O)N2CCN(C[C@@H](C)O)[C@H](CC)C2)CC1	ZINC000174601239	340392706	/nfs/dbraw/zinc/39/27/06/340392706.db2.gz	MNILAHPZZZJRLM-NVXWUHKLSA-N	1	1	321.465	0.635	10	30		DCEEMO
C[C@H]1C[N@@H+](CCC(=O)Nc2ccc(C#N)cc2)CCN1CCO	ZINC000187651152	533923998	/nfs/dbraw/zinc/92/39/98/533923998.db2.gz	HNQNYLXGPUONMW-AWEZNQCLSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@H]1CN(CCC(=O)Nc2ccc(C#N)cc2)CC[N@@H+]1CCO	ZINC000187651152	533924005	/nfs/dbraw/zinc/92/40/05/533924005.db2.gz	HNQNYLXGPUONMW-AWEZNQCLSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@H]1CN(CCC(=O)Nc2ccc(C#N)cc2)CC[N@H+]1CCO	ZINC000187651152	533924010	/nfs/dbraw/zinc/92/40/10/533924010.db2.gz	HNQNYLXGPUONMW-AWEZNQCLSA-N	1	1	316.405	0.885	10	30		DCEEMO
N#CCCN(CCC#N)C(=O)CN1CC[N@H+]2CCCC[C@H]2C1	ZINC000172804219	534643854	/nfs/dbraw/zinc/64/38/54/534643854.db2.gz	FVCDWBRQUGGYIF-HNNXBMFYSA-N	1	1	303.410	0.812	10	30		DCEEMO
CC[C@H]1CN(C(=O)c2ccnc(C#N)c2)CC[N@H+]1C[C@H](C)O	ZINC000249090643	523261688	/nfs/dbraw/zinc/26/16/88/523261688.db2.gz	KGYDRBGDNRZFFZ-WFASDCNBSA-N	1	1	302.378	0.870	10	30		DCEEMO
C[NH+]=C(NC[C@H](C)N(C)C1CC1)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261792878	526374502	/nfs/dbraw/zinc/37/45/02/526374502.db2.gz	QPTHKOVFCIIEBS-SUMWQHHRSA-N	1	1	321.469	0.647	10	30		DCEEMO
C[NH+]=C(NCCn1cc(C)cn1)N[C@@H]1C[C@H](C)N(C2CC2)C1	ZINC000132231538	669709330	/nfs/dbraw/zinc/70/93/30/669709330.db2.gz	ACDGAVWQNSWUTF-UONOGXRCSA-N	1	1	304.442	0.982	10	30		DCEEMO
C[C@@H]1C(=O)NCCC[N@H+]1C[C@H](O)COc1ccc(C#N)cc1	ZINC000189291144	396392992	/nfs/dbraw/zinc/39/29/92/396392992.db2.gz	BRKJSSUFBJHHMX-OCCSQVGLSA-N	1	1	303.362	0.508	10	30		DCEEMO
C[C@@H]1C(=O)NCCC[N@@H+]1C[C@H](O)COc1ccc(C#N)cc1	ZINC000189291144	396392993	/nfs/dbraw/zinc/39/29/93/396392993.db2.gz	BRKJSSUFBJHHMX-OCCSQVGLSA-N	1	1	303.362	0.508	10	30		DCEEMO
C[C@@H](C#N)CN(C)S(=O)(=O)N[C@H]1CC[N@H+](C2CCCC2)C1	ZINC000375956674	396850257	/nfs/dbraw/zinc/85/02/57/396850257.db2.gz	YHCKZBIDKDJYJV-STQMWFEESA-N	1	1	314.455	0.929	10	30		DCEEMO
C=CCOCCNC(=O)N1CC[N@@H+](CCC(=O)OC)C[C@H]1C	ZINC000611546440	396885100	/nfs/dbraw/zinc/88/51/00/396885100.db2.gz	AWZFLOQNSHVBEB-CYBMUJFWSA-N	1	1	313.398	0.468	10	30		DCEEMO
C=CCOCCNC(=O)N1CC[N@H+](CCC(=O)OC)C[C@H]1C	ZINC000611546440	396885109	/nfs/dbraw/zinc/88/51/09/396885109.db2.gz	AWZFLOQNSHVBEB-CYBMUJFWSA-N	1	1	313.398	0.468	10	30		DCEEMO
COC[C@]1(C(N)=O)CCC[N@@H+]1CCOc1ccc(C#N)cc1	ZINC000591646888	396962531	/nfs/dbraw/zinc/96/25/31/396962531.db2.gz	GQLUGSFNYHGSFF-INIZCTEOSA-N	1	1	303.362	0.903	10	30		DCEEMO
COC[C@]1(C(N)=O)CCC[N@H+]1CCOc1ccc(C#N)cc1	ZINC000591646888	396962535	/nfs/dbraw/zinc/96/25/35/396962535.db2.gz	GQLUGSFNYHGSFF-INIZCTEOSA-N	1	1	303.362	0.903	10	30		DCEEMO
C=C(C)C[C@H]1NC(=O)N(CCC[N@H+]2CCC[C@H](C(N)=O)C2)C1=O	ZINC000630972438	397149242	/nfs/dbraw/zinc/14/92/42/397149242.db2.gz	VYOUUKRHEFUBHU-QWHCGFSZSA-N	1	1	322.409	0.460	10	30		DCEEMO
C=C(C)C[C@@H](NC(=O)CC[NH+]1CCN(CC)CC1)C(=O)OC	ZINC000601781728	397243940	/nfs/dbraw/zinc/24/39/40/397243940.db2.gz	KPCJWCKEGQUGEO-CQSZACIVSA-N	1	1	311.426	0.638	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	ZINC000614449478	397439939	/nfs/dbraw/zinc/43/99/39/397439939.db2.gz	FNHZJVNZKCUYOG-OAHLLOKOSA-N	1	1	324.469	0.600	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@@H]1CCC[N@@H+]1CCOC	ZINC000425455908	397404627	/nfs/dbraw/zinc/40/46/27/397404627.db2.gz	VHCMCBUMPPFPCN-KKUMJFAQSA-N	1	1	311.426	0.988	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2CC[C@@H]3OCC[N@H+](C)[C@@H]3C2)nc1	ZINC000285022361	415606683	/nfs/dbraw/zinc/60/66/83/415606683.db2.gz	MXACNIVMGLKZAI-CABCVRRESA-N	1	1	316.405	0.907	10	30		DCEEMO
C#CCC(CC#C)C(=O)N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1	ZINC000288162435	415677083	/nfs/dbraw/zinc/67/70/83/415677083.db2.gz	MBGUTLSNEDHRLH-INIZCTEOSA-N	1	1	315.417	0.414	10	30		DCEEMO
C[C@H]1C[N@@H+](C2CCN(S(=O)(=O)CCCC#N)CC2)CCO1	ZINC000111330081	415693904	/nfs/dbraw/zinc/69/39/04/415693904.db2.gz	VCVVYIIMIMABGW-ZDUSSCGKSA-N	1	1	315.439	0.805	10	30		DCEEMO
C[C@H]1C[N@H+](C2CCN(S(=O)(=O)CCCC#N)CC2)CCO1	ZINC000111330081	415693907	/nfs/dbraw/zinc/69/39/07/415693907.db2.gz	VCVVYIIMIMABGW-ZDUSSCGKSA-N	1	1	315.439	0.805	10	30		DCEEMO
C#CCOCCC(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1	ZINC000132235800	415934210	/nfs/dbraw/zinc/93/42/10/415934210.db2.gz	QKQZAIUEPDRNQM-INIZCTEOSA-N	1	1	307.438	0.655	10	30		DCEEMO
CC[N@H+]1C[C@H](C)N(C(=O)N[C@H]2COC[C@H]2n2ccnn2)C[C@@H]1C	ZINC000329241352	416157563	/nfs/dbraw/zinc/15/75/63/416157563.db2.gz	RPJIVHQFLGGFEX-XDQVBPFNSA-N	1	1	322.413	0.547	10	30		DCEEMO
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C[C@@H]1CN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[C@H]1[NH+](C)C	ZINC000329392956	416166259	/nfs/dbraw/zinc/16/62/59/416166259.db2.gz	UJCLCOIWKAWIQP-YVECIDJPSA-N	1	1	308.386	0.014	10	30		DCEEMO
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C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCO[C@@H]2CC[N@H+](CC)C[C@@H]21	ZINC000615349110	416816096	/nfs/dbraw/zinc/81/60/96/416816096.db2.gz	NLXOYKRYUKXOPD-OWCLPIDISA-N	1	1	323.437	0.779	10	30		DCEEMO
CC(C)[C@](C)(C#N)NC(=O)CN1CCO[C@H]2CC[N@@H+](C)C[C@H]21	ZINC000408038458	417136890	/nfs/dbraw/zinc/13/68/90/417136890.db2.gz	NENCRILGYZUFEP-YCPHGPKFSA-N	1	1	308.426	0.446	10	30		DCEEMO
C=C[C@@H](O)C(=O)NC[C@H]1C[N@H+](C)CCN1Cc1ccccc1	ZINC000620727193	417272252	/nfs/dbraw/zinc/27/22/52/417272252.db2.gz	RKFXQFJBACNOAK-JKSUJKDBSA-N	1	1	303.406	0.466	10	30		DCEEMO
C=C[C@@H](O)C(=O)NC[C@H]1C[N@@H+](C)CCN1Cc1ccccc1	ZINC000620727193	417272256	/nfs/dbraw/zinc/27/22/56/417272256.db2.gz	RKFXQFJBACNOAK-JKSUJKDBSA-N	1	1	303.406	0.466	10	30		DCEEMO
C=CCN(CC=C)C(=O)C[N@@H+]1C[C@@H](C(=O)OCC)C2(COC2)C1	ZINC000451128482	417303243	/nfs/dbraw/zinc/30/32/43/417303243.db2.gz	XPRWBATZQVCGRR-AWEZNQCLSA-N	1	1	322.405	0.699	10	30		DCEEMO
CC[NH+]=C(NCC(C)(C)N(C)C)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261782774	278166128	/nfs/dbraw/zinc/16/61/28/278166128.db2.gz	PNKYWEIZXBRXFV-QGZVFWFLSA-N	1	1	323.485	0.894	10	30		DCEEMO
C[C@@H]1[C@H](N2CCOCC2)CC[N@@H+]1CC(=O)NC[C@H]1CCCO1	ZINC000329770026	279117107	/nfs/dbraw/zinc/11/71/07/279117107.db2.gz	FRXISJWOEQSJQD-RBSFLKMASA-N	1	1	311.426	0.917	10	30		DCEEMO
C[C@@H]1[C@H](N2CCOCC2)CC[N@H+]1CC(=O)NC[C@H]1CCCO1	ZINC000329770026	279117108	/nfs/dbraw/zinc/11/71/08/279117108.db2.gz	FRXISJWOEQSJQD-RBSFLKMASA-N	1	1	311.426	0.917	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CCCN(c2cccnn2)CC1	ZINC000105798097	337386873	/nfs/dbraw/zinc/38/68/73/337386873.db2.gz	CIKLGSBYJVTYLS-UHFFFAOYSA-N	1	1	318.381	0.001	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CCCN(c2cccnn2)CC1	ZINC000105798097	337386874	/nfs/dbraw/zinc/38/68/74/337386874.db2.gz	CIKLGSBYJVTYLS-UHFFFAOYSA-N	1	1	318.381	0.001	10	30		DCEEMO
CN1CCN(CCC[NH2+]Cc2cnc3ccc(C#N)cn23)CC1	ZINC000174248380	341825240	/nfs/dbraw/zinc/82/52/40/341825240.db2.gz	HUNAVQJZUHMAHN-UHFFFAOYSA-N	1	1	312.421	0.933	10	30		DCEEMO
N#CCCN(CCC#N)C(=O)C[N@@H+]1CC[C@H](N2CCOCC2)C1	ZINC000173988027	534644124	/nfs/dbraw/zinc/64/41/24/534644124.db2.gz	LQPVCLOOZIOZAZ-HNNXBMFYSA-N	1	1	319.409	0.049	10	30		DCEEMO
N#CCCN(CCC#N)C(=O)C[N@H+]1CC[C@H](N2CCOCC2)C1	ZINC000173988027	534644131	/nfs/dbraw/zinc/64/41/31/534644131.db2.gz	LQPVCLOOZIOZAZ-HNNXBMFYSA-N	1	1	319.409	0.049	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H](c2nc(C3CC3)no2)C1	ZINC000375444132	526594153	/nfs/dbraw/zinc/59/41/53/526594153.db2.gz	IRNORBHYPDOSIY-NSHDSACASA-N	1	1	319.365	0.748	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H](c2nc(C3CC3)no2)C1	ZINC000375444132	526594155	/nfs/dbraw/zinc/59/41/55/526594155.db2.gz	IRNORBHYPDOSIY-NSHDSACASA-N	1	1	319.365	0.748	10	30		DCEEMO
C=CCN(CC=C)C(=O)C[N@@H+]1C[C@@H](C)[C@H](N2CCOCC2)C1	ZINC000246613741	527614742	/nfs/dbraw/zinc/61/47/42/527614742.db2.gz	YGKYIYXNFCUWTF-HZPDHXFCSA-N	1	1	307.438	0.840	10	30		DCEEMO
CCN1CCCC[C@@H]1CNC(=[NH+]C)N1CCN(C2CC2)C(=O)C1	ZINC000262817229	528996806	/nfs/dbraw/zinc/99/68/06/528996806.db2.gz	VYHODIGWSBQIDN-OAHLLOKOSA-N	1	1	321.469	0.743	10	30		DCEEMO
C[C@@H](O)C[NH+]1CCN(C(=O)Nc2cccc3c2OCO3)CC1	ZINC000328964802	546041551	/nfs/dbraw/zinc/04/15/51/546041551.db2.gz	LZQGPLUUROEMDN-LLVKDONJSA-N	1	1	307.350	0.959	10	30		DCEEMO
CC(C)C(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1C[N@@H+](C)CCN1C	ZINC000329377304	546047434	/nfs/dbraw/zinc/04/74/34/546047434.db2.gz	ONCBTLBTJKQTDZ-ZIAGYGMSSA-N	1	1	310.442	0.836	10	30		DCEEMO
N#C[C@H]1CN(C(=O)N[C@H]2CC[N@@H+](CC3CC3)C2)CCN1C1CC1	ZINC000736666968	667218099	/nfs/dbraw/zinc/21/80/99/667218099.db2.gz	YDMFKWUXRUVKPS-HOCLYGCPSA-N	1	1	317.437	0.852	10	30		DCEEMO
C[N@@H+]1CC[C@H](CNCCS(=O)(=O)c2cccc(C#N)c2)C1	ZINC000163070997	1182497627	/nfs/dbraw/zinc/49/76/27/1182497627.db2.gz	QWIPJJRPJSPGKH-CQSZACIVSA-N	1	1	307.419	0.873	10	30		DCEEMO
C[N@H+]1CC[C@H](CNCCS(=O)(=O)c2cccc(C#N)c2)C1	ZINC000163070997	1182497630	/nfs/dbraw/zinc/49/76/30/1182497630.db2.gz	QWIPJJRPJSPGKH-CQSZACIVSA-N	1	1	307.419	0.873	10	30		DCEEMO
N#CC1(NC(=O)C[N@@H+]2CC[C@@H](N3CCOCC3)C2)CCCCC1	ZINC000173947693	237162817	/nfs/dbraw/zinc/16/28/17/237162817.db2.gz	YCVRMIKSCWVHHY-OAHLLOKOSA-N	1	1	320.437	0.736	10	30		DCEEMO
N#CC1(NC(=O)C[N@H+]2CC[C@@H](N3CCOCC3)C2)CCCCC1	ZINC000173947693	237162823	/nfs/dbraw/zinc/16/28/23/237162823.db2.gz	YCVRMIKSCWVHHY-OAHLLOKOSA-N	1	1	320.437	0.736	10	30		DCEEMO
CCN1CCC[C@@H]1CNC(=[NH+]C)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261699487	285253830	/nfs/dbraw/zinc/25/38/30/285253830.db2.gz	FYTNHZUSKLKLJA-RHSMWYFYSA-N	1	1	321.469	0.648	10	30		DCEEMO
C[C@@H]1CN(C(=O)c2ccnc(C#N)c2)CC[N@H+]1CC(C)(C)O	ZINC000194065511	395787076	/nfs/dbraw/zinc/78/70/76/395787076.db2.gz	ALHZVGTYRQDFQR-GFCCVEGCSA-N	1	1	302.378	0.870	10	30		DCEEMO
COC(=O)CC[N@@H+]1CCN(C(=O)c2ccnc(C#N)c2)[C@@H](C)C1	ZINC000193753237	395778052	/nfs/dbraw/zinc/77/80/52/395778052.db2.gz	UVGSNJLHOMNPCH-LBPRGKRZSA-N	1	1	316.361	0.663	10	30		DCEEMO
COC(=O)CC[N@H+]1CCN(C(=O)c2ccnc(C#N)c2)[C@@H](C)C1	ZINC000193753237	395778056	/nfs/dbraw/zinc/77/80/56/395778056.db2.gz	UVGSNJLHOMNPCH-LBPRGKRZSA-N	1	1	316.361	0.663	10	30		DCEEMO
COC(=O)CC[N@@H+]1CCN(C(=O)c2ccnc(C#N)c2)[C@H](C)C1	ZINC000193753222	395778119	/nfs/dbraw/zinc/77/81/19/395778119.db2.gz	UVGSNJLHOMNPCH-GFCCVEGCSA-N	1	1	316.361	0.663	10	30		DCEEMO
COC(=O)CC[N@H+]1CCN(C(=O)c2ccnc(C#N)c2)[C@H](C)C1	ZINC000193753222	395778122	/nfs/dbraw/zinc/77/81/22/395778122.db2.gz	UVGSNJLHOMNPCH-GFCCVEGCSA-N	1	1	316.361	0.663	10	30		DCEEMO
C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](C(=O)N2CCOCC2)C1	ZINC000054887254	395907380	/nfs/dbraw/zinc/90/73/80/395907380.db2.gz	MUAFPQIWWWIVRK-KGLIPLIRSA-N	1	1	309.410	0.248	10	30		DCEEMO
C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1C[C@@H](O)COc1ccc(C#N)cc1	ZINC000253357393	396026050	/nfs/dbraw/zinc/02/60/50/396026050.db2.gz	ABCVLBMFJJRQFC-BPLDGKMQSA-N	1	1	317.389	0.884	10	30		DCEEMO
CC(C)[C@H](CNC(=O)c1ccnc(C#N)c1)N1CC[NH+](C)CC1	ZINC000193249332	396446972	/nfs/dbraw/zinc/44/69/72/396446972.db2.gz	CHLCGHONVALUDX-INIZCTEOSA-N	1	1	315.421	0.955	10	30		DCEEMO
C=C(C)C[C@@H](NC(C)=O)C(=O)N[C@@H](C)CCN1CC[NH+](C)CC1	ZINC000613602304	397286728	/nfs/dbraw/zinc/28/67/28/397286728.db2.gz	IBWWNLIOADMZRV-GOEBONIOSA-N	1	1	324.469	0.600	10	30		DCEEMO
C=C(C)[C@@H](CO)[NH+]1CCN(c2ccc(F)cc2C(N)=O)CC1	ZINC000621382898	397383408	/nfs/dbraw/zinc/38/34/08/397383408.db2.gz	IBPWNKGKIOCDKB-OAHLLOKOSA-N	1	1	307.369	0.984	10	30		DCEEMO
CC(=O)N1CC[N@H+](C[C@H](O)CC2(C#N)CCOCC2)[C@H](C)C1	ZINC000599310685	397399865	/nfs/dbraw/zinc/39/98/65/397399865.db2.gz	ZUNMLWRJVQXOHH-UKRRQHHQSA-N	1	1	309.410	0.610	10	30		DCEEMO
CC(=O)N1CC[N@@H+](C[C@H](O)CC2(C#N)CCOCC2)[C@H](C)C1	ZINC000599310685	397399871	/nfs/dbraw/zinc/39/98/71/397399871.db2.gz	ZUNMLWRJVQXOHH-UKRRQHHQSA-N	1	1	309.410	0.610	10	30		DCEEMO
C=CCCC[N@H+](C)[C@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	ZINC000076734850	415458906	/nfs/dbraw/zinc/45/89/06/415458906.db2.gz	RXVKWLGOJJJBAT-SNVBAGLBSA-N	1	1	308.382	0.135	10	30		DCEEMO
C#CCOc1ccc(C[N@H+]2CC[C@@H](NS(C)(=O)=O)C2)cc1	ZINC000093531204	415542980	/nfs/dbraw/zinc/54/29/80/415542980.db2.gz	PMIXFRZESXEDSU-CQSZACIVSA-N	1	1	308.403	0.822	10	30		DCEEMO
C#CCOc1ccc(C[N@@H+]2CC[C@@H](NS(C)(=O)=O)C2)cc1	ZINC000093531204	415542988	/nfs/dbraw/zinc/54/29/88/415542988.db2.gz	PMIXFRZESXEDSU-CQSZACIVSA-N	1	1	308.403	0.822	10	30		DCEEMO
C=CCCCN(C)C(=O)C(=O)NC[C@H](C)C[NH+]1CCOCC1	ZINC000285951741	415624539	/nfs/dbraw/zinc/62/45/39/415624539.db2.gz	QFDFJVRPHIGRKS-AWEZNQCLSA-N	1	1	311.426	0.496	10	30		DCEEMO
Cc1[nH+]ccn1CC[NH+]=C([O-])N1CCS(=O)(=O)[C@H](C)C1	ZINC000329747931	416189459	/nfs/dbraw/zinc/18/94/59/416189459.db2.gz	SRGXJLJJUCEOEE-SNVBAGLBSA-N	1	1	300.384	0.224	10	30		DCEEMO
C[C@@H]1CCNC(=O)[C@H]1[NH2+]CCS(=O)(=O)c1cccc(C#N)c1	ZINC000193573517	416317509	/nfs/dbraw/zinc/31/75/09/416317509.db2.gz	GVIDQPYZZJJNQC-RISCZKNCSA-N	1	1	321.402	0.446	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1NC(=O)N1CC[NH+](CCC(=O)N(C)C)CC1	ZINC000519100431	416890914	/nfs/dbraw/zinc/89/09/14/416890914.db2.gz	DRQIYDXNGWMBOW-KGLIPLIRSA-N	1	1	324.425	0.135	10	30		DCEEMO
CC[NH+]1CCN(C[C@@H](C)CNC(=O)c2ccc(C#N)n2C)CC1	ZINC000448978645	417115486	/nfs/dbraw/zinc/11/54/86/417115486.db2.gz	YJTQPUFMBRRLJT-AWEZNQCLSA-N	1	1	317.437	0.900	10	30		DCEEMO
CC[C@@H]1CN(CCC(=O)N(C)CCC#N)CC[N@H+]1C[C@@H](C)O	ZINC000131506464	341092535	/nfs/dbraw/zinc/09/25/35/341092535.db2.gz	JELSRGFCDGDOAS-HUUCEWRRSA-N	1	1	310.442	0.526	10	30		DCEEMO
CC[C@@H]1C[N@H+](CCC(=O)N(C)CCC#N)CCN1C[C@@H](C)O	ZINC000131506464	341092536	/nfs/dbraw/zinc/09/25/36/341092536.db2.gz	JELSRGFCDGDOAS-HUUCEWRRSA-N	1	1	310.442	0.526	10	30		DCEEMO
CC[C@@H]1C[N@@H+](CCC(=O)N(C)CCC#N)CCN1C[C@@H](C)O	ZINC000131506464	341092537	/nfs/dbraw/zinc/09/25/37/341092537.db2.gz	JELSRGFCDGDOAS-HUUCEWRRSA-N	1	1	310.442	0.526	10	30		DCEEMO
C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N(C)Cc1csc(C)n1	ZINC000261744411	526373353	/nfs/dbraw/zinc/37/33/53/526373353.db2.gz	MUVUBMUYDKMLML-CQSZACIVSA-N	1	1	322.482	0.459	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@@H+]1CCCN(c2ccc(C)nn2)CC1	ZINC000247377891	527017001	/nfs/dbraw/zinc/01/70/01/527017001.db2.gz	VNKPMOAVNNYPPO-CQSZACIVSA-N	1	1	301.394	0.435	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCCN(c2ccc(C)nn2)CC1	ZINC000247377891	527017007	/nfs/dbraw/zinc/01/70/07/527017007.db2.gz	VNKPMOAVNNYPPO-CQSZACIVSA-N	1	1	301.394	0.435	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1CC[N@@H+]2CCCC[C@@H]2C1	ZINC000363624533	528709081	/nfs/dbraw/zinc/70/90/81/528709081.db2.gz	GRZMBMHMKFRKOQ-ZIAGYGMSSA-N	1	1	314.455	0.883	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1CC[N@H+]2CCCC[C@@H]2C1	ZINC000363624533	528709087	/nfs/dbraw/zinc/70/90/87/528709087.db2.gz	GRZMBMHMKFRKOQ-ZIAGYGMSSA-N	1	1	314.455	0.883	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1CC[C@H]2CC[N@@H+](C)C[C@@H]21	ZINC000369121544	528710094	/nfs/dbraw/zinc/71/00/94/528710094.db2.gz	GXXFWIXIUGWALM-MCIONIFRSA-N	1	1	314.455	0.739	10	30		DCEEMO
N#C[C@@H]1CN(C(=O)N[C@@H]2CC[N@@H+](CC3CC3)C2)CCN1C1CC1	ZINC000736666962	667217887	/nfs/dbraw/zinc/21/78/87/667217887.db2.gz	YDMFKWUXRUVKPS-GDBMZVCRSA-N	1	1	317.437	0.852	10	30		DCEEMO
C[C@@H]1C[N@@H+](CC(C)(C)O)CCN1C(=O)c1cc(C#N)cn1C	ZINC000186740972	237323167	/nfs/dbraw/zinc/32/31/67/237323167.db2.gz	SJCJOSMPBLTAMJ-GFCCVEGCSA-N	1	1	304.394	0.814	10	30		DCEEMO
C[C@H]1CN(C(=O)COc2ccccc2C#N)CC[N@@H+]1CCO	ZINC000188777183	237381210	/nfs/dbraw/zinc/38/12/10/237381210.db2.gz	AUJXQEPLFUWAFW-ZDUSSCGKSA-N	1	1	303.362	0.462	10	30		DCEEMO
C[C@H]1CN(C(=O)COc2ccccc2C#N)CC[N@H+]1CCO	ZINC000188777183	237381215	/nfs/dbraw/zinc/38/12/15/237381215.db2.gz	AUJXQEPLFUWAFW-ZDUSSCGKSA-N	1	1	303.362	0.462	10	30		DCEEMO
C[C@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CCC[C@@](O)(C(N)=O)C1	ZINC000367490500	239146223	/nfs/dbraw/zinc/14/62/23/239146223.db2.gz	UFJAFIASLVBOCQ-WBMJQRKESA-N	1	1	322.409	0.030	10	30		DCEEMO
C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CCC[C@@](O)(C(N)=O)C1	ZINC000367490500	239146232	/nfs/dbraw/zinc/14/62/32/239146232.db2.gz	UFJAFIASLVBOCQ-WBMJQRKESA-N	1	1	322.409	0.030	10	30		DCEEMO
C[N@@H+]1C[C@H]2CN(CCS(=O)(=O)c3cccc(C#N)c3)C[C@H]2C1	ZINC000193631989	395774557	/nfs/dbraw/zinc/77/45/57/395774557.db2.gz	OUPZSNQINQTYOO-GASCZTMLSA-N	1	1	319.430	0.825	10	30		DCEEMO
CS(=O)(=O)N[C@@H]1CC[N@H+](CCOc2ccc(C#N)cc2)C1	ZINC000116891157	395848630	/nfs/dbraw/zinc/84/86/30/395848630.db2.gz	WJOOOKDXPOBLRL-CYBMUJFWSA-N	1	1	309.391	0.561	10	30		DCEEMO
CS(=O)(=O)N[C@@H]1CC[N@@H+](CCOc2ccc(C#N)cc2)C1	ZINC000116891157	395848633	/nfs/dbraw/zinc/84/86/33/395848633.db2.gz	WJOOOKDXPOBLRL-CYBMUJFWSA-N	1	1	309.391	0.561	10	30		DCEEMO
CC[C@H]1CN(C(=O)c2ccc(C#N)cn2)CC[N@@H+]1C[C@H](C)O	ZINC000246736699	395956324	/nfs/dbraw/zinc/95/63/24/395956324.db2.gz	FXCLUMFNEGDYJG-JSGCOSHPSA-N	1	1	302.378	0.870	10	30		DCEEMO
CC[C@H]1CN(C(=O)c2ccc(C#N)cn2)CC[N@H+]1C[C@H](C)O	ZINC000246736699	395956327	/nfs/dbraw/zinc/95/63/27/395956327.db2.gz	FXCLUMFNEGDYJG-JSGCOSHPSA-N	1	1	302.378	0.870	10	30		DCEEMO
CN1CCC[N@H+](C[C@@H](O)COc2ccc(C#N)cc2)CC1=O	ZINC000191108114	396415715	/nfs/dbraw/zinc/41/57/15/396415715.db2.gz	WKHKYSCABJDSGH-CQSZACIVSA-N	1	1	303.362	0.462	10	30		DCEEMO
CN1CCC[N@@H+](C[C@@H](O)COc2ccc(C#N)cc2)CC1=O	ZINC000191108114	396415716	/nfs/dbraw/zinc/41/57/16/396415716.db2.gz	WKHKYSCABJDSGH-CQSZACIVSA-N	1	1	303.362	0.462	10	30		DCEEMO
COc1ccc(C#N)cc1C[N@H+]1CC[C@](O)(Cn2ccnn2)C1	ZINC000585803672	396658914	/nfs/dbraw/zinc/65/89/14/396658914.db2.gz	VYZGTXIJUNSNEG-MRXNPFEDSA-N	1	1	313.361	0.795	10	30		DCEEMO
N#Cc1ccc(F)c(C[N@H+]2CC[C@](O)(Cn3ccnn3)C2)c1	ZINC000585803662	396659024	/nfs/dbraw/zinc/65/90/24/396659024.db2.gz	VOKZRRIGLYYQAC-OAHLLOKOSA-N	1	1	301.325	0.926	10	30		DCEEMO
N#Cc1ccc(F)c(C[N@@H+]2CC[C@](O)(Cn3ccnn3)C2)c1	ZINC000585803662	396659027	/nfs/dbraw/zinc/65/90/27/396659027.db2.gz	VOKZRRIGLYYQAC-OAHLLOKOSA-N	1	1	301.325	0.926	10	30		DCEEMO
C[C@@H](C(=O)N1CC[NH+](C[C@@H]2CCCO2)CC1)n1cnc(C#N)n1	ZINC000619610320	397158212	/nfs/dbraw/zinc/15/82/12/397158212.db2.gz	VFCHCLFOLJBTDQ-STQMWFEESA-N	1	1	318.381	0.034	10	30		DCEEMO
C=CCCn1cc(CN2CC[N@H+](CCC(=O)OC)C[C@H]2C)nn1	ZINC000593970536	397488459	/nfs/dbraw/zinc/48/84/59/397488459.db2.gz	MOWQNVQIGOUSAG-CQSZACIVSA-N	1	1	321.425	0.923	10	30		DCEEMO
C=CCNC(=O)NC(=O)C[NH+]1[C@@H](C)CC(C(=O)OC)C[C@@H]1C	ZINC000599690287	397506862	/nfs/dbraw/zinc/50/68/62/397506862.db2.gz	MYPQYNDWBCOXQR-QWRGUYRKSA-N	1	1	311.382	0.660	10	30		DCEEMO
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)c1cc(C#N)cn1C	ZINC000081758463	415488711	/nfs/dbraw/zinc/48/87/11/415488711.db2.gz	UEQJOZWDQQLWNQ-UHFFFAOYSA-N	1	1	317.437	0.995	10	30		DCEEMO
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)c1cc(C#N)cn1C	ZINC000081758463	415488715	/nfs/dbraw/zinc/48/87/15/415488715.db2.gz	UEQJOZWDQQLWNQ-UHFFFAOYSA-N	1	1	317.437	0.995	10	30		DCEEMO
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C=CCn1c([C@H]2COCCO2)nnc1N1CC[N@H+]2CCC[C@@H]2C1	ZINC000328778448	416133304	/nfs/dbraw/zinc/13/33/04/416133304.db2.gz	GFCMCGZTJHSFFD-ZIAGYGMSSA-N	1	1	319.409	0.836	10	30		DCEEMO
C[C@H](C(=O)NC[C@@H]1CCCO1)[N@@H+]1CC[C@@H]2OCCN(C)[C@H]2C1	ZINC000328914083	416139934	/nfs/dbraw/zinc/13/99/34/416139934.db2.gz	PZCOKDUEZOJMCL-QPSCCSFWSA-N	1	1	311.426	0.915	10	30		DCEEMO
C[C@H](C(=O)NC[C@@H]1CCCO1)[N@H+]1CC[C@@H]2OCCN(C)[C@H]2C1	ZINC000328914083	416139936	/nfs/dbraw/zinc/13/99/36/416139936.db2.gz	PZCOKDUEZOJMCL-QPSCCSFWSA-N	1	1	311.426	0.915	10	30		DCEEMO
CC[C@@H]1CN([C@@H](C)C(=O)N(C)CCC#N)CC[N@H+]1C[C@H](C)O	ZINC000247248840	416332736	/nfs/dbraw/zinc/33/27/36/416332736.db2.gz	TUNQHENOMZXICW-SOUVJXGZSA-N	1	1	310.442	0.524	10	30		DCEEMO
C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNc2cc(C#N)cnn2)C1	ZINC000596553283	416584817	/nfs/dbraw/zinc/58/48/17/416584817.db2.gz	YBGWDNZNTUMSCJ-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
C[N@H+]1CCN(Cc2ccccc2)[C@H](CNc2cc(C#N)cnn2)C1	ZINC000596553283	416584821	/nfs/dbraw/zinc/58/48/21/416584821.db2.gz	YBGWDNZNTUMSCJ-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
CN1CC[N@H+](Cc2ccccc2)[C@H](CNc2cc(C#N)cnn2)C1	ZINC000596553283	416584823	/nfs/dbraw/zinc/58/48/23/416584823.db2.gz	YBGWDNZNTUMSCJ-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
CN1CC[N@@H+](Cc2ccccc2)[C@H](CNc2cc(C#N)cnn2)C1	ZINC000596553283	416584826	/nfs/dbraw/zinc/58/48/26/416584826.db2.gz	YBGWDNZNTUMSCJ-QGZVFWFLSA-N	1	1	322.416	1.576	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@H]([C@H](O)C(F)(F)F)C1	ZINC000451914835	417415254	/nfs/dbraw/zinc/41/52/54/417415254.db2.gz	UXWXYDPMOHXFSD-GUBZILKMSA-N	1	1	323.315	0.632	10	30		DCEEMO
C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CC[C@H]([C@H](O)C(F)(F)F)C1	ZINC000451914835	417415258	/nfs/dbraw/zinc/41/52/58/417415258.db2.gz	UXWXYDPMOHXFSD-GUBZILKMSA-N	1	1	323.315	0.632	10	30		DCEEMO
C=CCN1CC[C@H]([NH+]2CCC(C)(N3CCOCC3)CC2)C1=O	ZINC000528726192	417383237	/nfs/dbraw/zinc/38/32/37/417383237.db2.gz	AMTAQXQCPSQYGO-HNNXBMFYSA-N	1	1	307.438	0.960	10	30		DCEEMO
Cn1c(C#N)ccc1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	ZINC000451457614	268112942	/nfs/dbraw/zinc/11/29/42/268112942.db2.gz	UWZPSQBXVNSYDN-UHFFFAOYSA-N	1	1	303.410	0.653	10	30		DCEEMO
CC[NH+]=C(NC[C@@H]1CCCN1C)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000261840597	278167908	/nfs/dbraw/zinc/16/79/08/278167908.db2.gz	WOCQWGSGHVEGOE-WMLDXEAASA-N	1	1	321.469	0.648	10	30		DCEEMO
CCN(C[C@H](C)C#N)C(=O)C[N@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000246471887	279224639	/nfs/dbraw/zinc/22/46/39/279224639.db2.gz	ODONNOHPMVRBEP-OAGGEKHMSA-N	1	1	322.453	0.647	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1CC[N@@H+]2CCCC[C@H]2C1	ZINC000363624531	279225330	/nfs/dbraw/zinc/22/53/30/279225330.db2.gz	GRZMBMHMKFRKOQ-KGLIPLIRSA-N	1	1	314.455	0.883	10	30		DCEEMO
CCN(C[C@H](C)C#N)S(=O)(=O)N1CC[N@H+]2CCCC[C@H]2C1	ZINC000363624531	279225333	/nfs/dbraw/zinc/22/53/33/279225333.db2.gz	GRZMBMHMKFRKOQ-KGLIPLIRSA-N	1	1	314.455	0.883	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)N[C@H]1CCC[N@H+](CCCO)C1	ZINC000425881358	334228085	/nfs/dbraw/zinc/22/80/85/334228085.db2.gz	SWMWBQBTOIOVRJ-KKUMJFAQSA-N	1	1	311.426	0.724	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@H]1CC[N@H+](C(C)C)C1	ZINC000425888271	334341326	/nfs/dbraw/zinc/34/13/26/334341326.db2.gz	CWOAOYIGGWJSMT-KKUMJFAQSA-N	1	1	323.437	0.635	10	30		DCEEMO
Cc1noc([C@H]2C[C@@H](O)CN2C(=O)NC[C@@H]2CCC[N@@H+]2C)n1	ZINC000329960327	336100313	/nfs/dbraw/zinc/10/03/13/336100313.db2.gz	ROENWZXPQFOATG-QJPTWQEYSA-N	1	1	309.370	0.494	10	30		DCEEMO
C=CCn1c([C@H]2COCCO2)nnc1N1CC[NH+](C2CC2)CC1	ZINC000548851474	341278111	/nfs/dbraw/zinc/27/81/11/341278111.db2.gz	HBAOJJXAOPRWNL-CQSZACIVSA-N	1	1	319.409	0.836	10	30		DCEEMO
C[NH+]=C(NCCN1CCCC1)N1CC[C@H](N2CCOCC2)C1	ZINC000175519657	526355798	/nfs/dbraw/zinc/35/57/98/526355798.db2.gz	VTPFIYSEZDAPSY-HNNXBMFYSA-N	1	1	309.458	0.064	10	30		DCEEMO
C[NH+]=C(NCCc1nc(C)no1)N[C@@H]1CN(C2CC2)C[C@H]1C	ZINC000261715030	526366629	/nfs/dbraw/zinc/36/66/29/526366629.db2.gz	HQQWCQQNKOLJHL-ZWNOBZJWSA-N	1	1	306.414	0.568	10	30		DCEEMO
C=C(Br)CN1CC[NH+](CCC(=O)N(C)C)CC1	ZINC000268504955	526427932	/nfs/dbraw/zinc/42/79/32/526427932.db2.gz	SVIZJLVVKHJPPA-UHFFFAOYSA-N	1	1	304.232	0.991	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2CC[N@@H+]3CCOC[C@H]3C2)nc1	ZINC000371808638	526641252	/nfs/dbraw/zinc/64/12/52/526641252.db2.gz	JUGQEMSWZPXVRJ-CQSZACIVSA-N	1	1	302.378	0.518	10	30		DCEEMO
C=CCNC(=O)c1ccc(N2CC[N@H+]3CCOC[C@H]3C2)nc1	ZINC000371808638	526641256	/nfs/dbraw/zinc/64/12/56/526641256.db2.gz	JUGQEMSWZPXVRJ-CQSZACIVSA-N	1	1	302.378	0.518	10	30		DCEEMO
C=CCOCCCC(=O)N1CC[NH+](CCC(=O)N(C)C)CC1	ZINC000268682585	526733335	/nfs/dbraw/zinc/73/33/35/526733335.db2.gz	PSVCYITWQOFNHF-UHFFFAOYSA-N	1	1	311.426	0.592	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@@H+]1CCCN(Cc2noc(C)n2)CC1	ZINC000247182104	527018866	/nfs/dbraw/zinc/01/88/66/527018866.db2.gz	NQMXNCGQQVOWGQ-GFCCVEGCSA-N	1	1	305.382	0.024	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCCN(Cc2noc(C)n2)CC1	ZINC000247182104	527018873	/nfs/dbraw/zinc/01/88/73/527018873.db2.gz	NQMXNCGQQVOWGQ-GFCCVEGCSA-N	1	1	305.382	0.024	10	30		DCEEMO
C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](Cn2nc(C)nc2C)C1	ZINC000247046021	527020870	/nfs/dbraw/zinc/02/08/70/527020870.db2.gz	FAJJNIOBGYTVRD-DOMZBBRYSA-N	1	1	303.410	0.745	10	30		DCEEMO
C#CCN(C(=O)CCCn1cc[nH+]c1C)[C@@H]1CCS(=O)(=O)C1	ZINC000729335286	662788659	/nfs/dbraw/zinc/78/86/59/662788659.db2.gz	KYMQWYXUHUBGEF-CQSZACIVSA-N	1	1	323.418	0.621	10	30		DCEEMO
N#C[C@H]1CN(C(=O)CCCC[NH+]2CCOCC2)CCN1C1CC1	ZINC000732665175	664950588	/nfs/dbraw/zinc/95/05/88/664950588.db2.gz	ZKIKGWLDOVOEFH-INIZCTEOSA-N	1	1	320.437	0.688	10	30		DCEEMO
COc1cc(C#N)ccc1OCCN1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000187650473	533503587	/nfs/dbraw/zinc/50/35/87/533503587.db2.gz	XIOAHXCYWNAZDQ-AWEZNQCLSA-N	1	1	319.405	0.944	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](C[C@H](O)Cc2ccccc2)CC1	ZINC000027903974	395695400	/nfs/dbraw/zinc/69/54/00/395695400.db2.gz	GJOFUPMDPXGTBK-QGZVFWFLSA-N	1	1	317.433	0.510	10	30		DCEEMO
C=CCCC[C@@H](C)[N@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000091597806	395726569	/nfs/dbraw/zinc/72/65/69/395726569.db2.gz	QJTUTZBSSVMBBG-CHWSQXEVSA-N	1	1	302.440	0.966	10	30		DCEEMO
C=CCCC[C@@H](C)[N@@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000091597806	395726572	/nfs/dbraw/zinc/72/65/72/395726572.db2.gz	QJTUTZBSSVMBBG-CHWSQXEVSA-N	1	1	302.440	0.966	10	30		DCEEMO
CN(CCC#N)C(=O)CC[N@H+]1CCCC[C@@H]1CN1CCOCC1	ZINC000092798254	395733323	/nfs/dbraw/zinc/73/33/23/395733323.db2.gz	SAKREAWPMPCHLN-MRXNPFEDSA-N	1	1	322.453	0.935	10	30		DCEEMO
C[C@@H]1C[N@@H+](CC(C)(C)O)CCN1C(=O)c1ccnc(C#N)c1	ZINC000194061311	395787223	/nfs/dbraw/zinc/78/72/23/395787223.db2.gz	RUARTLACUPILFH-GFCCVEGCSA-N	1	1	302.378	0.870	10	30		DCEEMO
C=CCNC(=O)CN1CC[NH+](CCc2scnc2C)CC1	ZINC000074330227	396164223	/nfs/dbraw/zinc/16/42/23/396164223.db2.gz	SNPAKDMNDCOGQR-UHFFFAOYSA-N	1	1	308.451	0.914	10	30		DCEEMO
C[C@H](C(=O)N(C)CC(=O)NC1CC1)[NH+]1CCC(C)(C#N)CC1	ZINC000611553484	396884569	/nfs/dbraw/zinc/88/45/69/396884569.db2.gz	STLDSQGKNHRGMQ-GFCCVEGCSA-N	1	1	306.410	0.738	10	30		DCEEMO
C=CCn1cc(CNC(=O)N(C)[C@H]2CC[N@H+](C3CC3)C2)nn1	ZINC000566146142	396917170	/nfs/dbraw/zinc/91/71/70/396917170.db2.gz	XGNNHUZPJDLTTJ-AWEZNQCLSA-N	1	1	304.398	0.842	10	30		DCEEMO
C=CCOCCCNC(=O)C(=O)N[C@@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000612045152	396989135	/nfs/dbraw/zinc/98/91/35/396989135.db2.gz	QKGXWHVXXUYAEU-HUUCEWRRSA-N	1	1	323.437	0.828	10	30		DCEEMO
C[C@H](C(=O)N1CC[C@H]2[C@@H](CCC[N@H+]2C)C1)n1cnc(C#N)n1	ZINC000619614464	397159437	/nfs/dbraw/zinc/15/94/37/397159437.db2.gz	DBOVHMSNYGKCTH-AGIUHOORSA-N	1	1	302.382	0.653	10	30		DCEEMO
CC(C)[N@H+]1C[C@H](C)[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C1	ZINC000268262404	415186027	/nfs/dbraw/zinc/18/60/27/415186027.db2.gz	RQVKHHQMEBUPNM-CMPLNLGQSA-N	1	1	305.382	0.096	10	30		DCEEMO
C=C(C)C[N@@H+](CC)CCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000072950118	415418075	/nfs/dbraw/zinc/41/80/75/415418075.db2.gz	UYIJAJLOFQVUNH-UHFFFAOYSA-N	1	1	319.409	0.722	10	30		DCEEMO
C=CCNC(=O)CN1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1	ZINC000119525355	415745236	/nfs/dbraw/zinc/74/52/36/415745236.db2.gz	LYUHGVHDZRZMSP-XYPWUTKMSA-N	1	1	306.454	0.531	10	30		DCEEMO
C=CCN1CC[C@H]([N@@H+]2C[C@@H](OC)C[C@@H]2CC(=O)OCC)C1=O	ZINC000337214423	415929250	/nfs/dbraw/zinc/92/92/50/415929250.db2.gz	XLUKEUJYRRIPAT-RDBSUJKOSA-N	1	1	310.394	0.816	10	30		DCEEMO
C#CCOCCC(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1	ZINC000132351347	415932326	/nfs/dbraw/zinc/93/23/26/415932326.db2.gz	JEQSLEVDUBXOLK-MRXNPFEDSA-N	1	1	307.438	0.655	10	30		DCEEMO
C[C@H](O)C[N@H+]1CCN(c2ccc([N+](=O)[O-])c(C#N)n2)[C@@H](C)C1	ZINC000302812082	416099491	/nfs/dbraw/zinc/09/94/91/416099491.db2.gz	HGOAXJGZDSRLRQ-QWRGUYRKSA-N	1	1	305.338	0.753	10	30		DCEEMO
Cc1ncc(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)cc1C#N	ZINC000314688590	416112340	/nfs/dbraw/zinc/11/23/40/416112340.db2.gz	CBWVFBHLTDBGRZ-CYBMUJFWSA-N	1	1	306.391	0.730	10	30		DCEEMO
C[N@H+]1CCC[C@@H]1CNC(=O)N1CCN(CC(F)(F)F)C(=O)C1	ZINC000329231855	416158305	/nfs/dbraw/zinc/15/83/05/416158305.db2.gz	KXLRRHMPHWOUMK-SNVBAGLBSA-N	1	1	322.331	0.701	10	30		DCEEMO
CC(C)[C@H](CNC(=O)c1ccc(C#N)n1C)[NH+]1CCOCC1	ZINC000448633264	417090946	/nfs/dbraw/zinc/09/09/46/417090946.db2.gz	NJTHIVLFPSWNCX-HNNXBMFYSA-N	1	1	304.394	0.983	10	30		DCEEMO
C[C@H](C#N)CN(C)S(=O)(=O)N(C)[C@@H]1CC[N@@H+](C)[C@H](C)C1	ZINC000407958780	417127438	/nfs/dbraw/zinc/12/74/38/417127438.db2.gz	STUUZOOXNZBFPQ-JHJVBQTASA-N	1	1	302.444	0.737	10	30		DCEEMO
C=CCNc1ncc(C(=O)NC[C@@H]2CCCC[N@@H+]2CCO)s1	ZINC000452388701	417481842	/nfs/dbraw/zinc/48/18/42/417481842.db2.gz	KDUKZWGZOKCUJE-LBPRGKRZSA-N	1	1	324.450	1.318	10	30		DCEEMO
CNC(=O)[C@@H]([NH2+]CCS(=O)(=O)c1ccc(C#N)cc1)C(C)C	ZINC000183643084	261116444	/nfs/dbraw/zinc/11/64/44/261116444.db2.gz	VEVLPANZTXDNLU-AWEZNQCLSA-N	1	1	323.418	0.692	10	30		DCEEMO
C[C@@H](C(=O)N1CCN(C2CC2)[C@@H](C#N)C1)[NH+]1CCSCC1	ZINC000366712557	278192643	/nfs/dbraw/zinc/19/26/43/278192643.db2.gz	YFORWAVDKKAHJO-JSGCOSHPSA-N	1	1	308.451	0.622	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCO1	ZINC000185779062	335149165	/nfs/dbraw/zinc/14/91/65/335149165.db2.gz	NQAHNQZYDWLZGQ-HZPDHXFCSA-N	1	1	304.390	0.941	10	30		DCEEMO
C=CC[C@H](CO)NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1	ZINC000185779062	335149166	/nfs/dbraw/zinc/14/91/66/335149166.db2.gz	NQAHNQZYDWLZGQ-HZPDHXFCSA-N	1	1	304.390	0.941	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)C[C@@H](OC)C2CC2)CC1	ZINC000582903184	337213418	/nfs/dbraw/zinc/21/34/18/337213418.db2.gz	SZFGQGQAVJCQFL-CQSZACIVSA-N	1	1	302.440	0.981	10	30		DCEEMO
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CC[N@@H+](CCO)C[C@@H]1C	ZINC000458746408	339004538	/nfs/dbraw/zinc/00/45/38/339004538.db2.gz	XUSIEPPRSWGURE-KKUMJFAQSA-N	1	1	311.426	0.676	10	30		DCEEMO
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CC[N@H+](CCO)C[C@@H]1C	ZINC000458746408	339004539	/nfs/dbraw/zinc/00/45/39/339004539.db2.gz	XUSIEPPRSWGURE-KKUMJFAQSA-N	1	1	311.426	0.676	10	30		DCEEMO
Cc1cnn(C[C@@H]2C[N@@H+](CCC(=O)N(C)CCC#N)CCO2)c1	ZINC000131525414	341093809	/nfs/dbraw/zinc/09/38/09/341093809.db2.gz	ILXWAZOTIUVOCX-HNNXBMFYSA-N	1	1	319.409	0.655	10	30		DCEEMO
CC[C@@H]1CN(S(=O)(=O)CCCCC#N)CC[N@@H+]1C[C@H](C)O	ZINC000246329444	341342564	/nfs/dbraw/zinc/34/25/64/341342564.db2.gz	ZUKLYVGVBVFJBF-UONOGXRCSA-N	1	1	317.455	0.787	10	30		DCEEMO
CC[C@@H]1CN(S(=O)(=O)CCCCC#N)CC[N@H+]1C[C@H](C)O	ZINC000246329444	341342565	/nfs/dbraw/zinc/34/25/65/341342565.db2.gz	ZUKLYVGVBVFJBF-UONOGXRCSA-N	1	1	317.455	0.787	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1CC[N@H+]2CCCC[C@H]12	ZINC000425874960	534587877	/nfs/dbraw/zinc/58/78/77/534587877.db2.gz	SGPFUFJRDQICQE-YJNKXOJESA-N	1	1	321.421	0.437	10	30		DCEEMO
C[NH+]=C(NC[C@H](O)C(F)(F)F)N1CC[C@H](N2CC=CC2)C1	ZINC000262772575	526375952	/nfs/dbraw/zinc/37/59/52/526375952.db2.gz	IFDMBOXUHZBKFS-QWRGUYRKSA-N	1	1	306.332	0.431	10	30		DCEEMO
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CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)N[C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329062724	416146550	/nfs/dbraw/zinc/14/65/50/416146550.db2.gz	NZKIUSUXXUEVEP-ZOBORPQBSA-N	1	1	322.413	0.450	10	30		DCEEMO
CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329062724	416146554	/nfs/dbraw/zinc/14/65/54/416146554.db2.gz	NZKIUSUXXUEVEP-ZOBORPQBSA-N	1	1	322.413	0.450	10	30		DCEEMO
CC(C)[N@H+]1C[C@@H](C)[C@@H](NC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329062724	416146556	/nfs/dbraw/zinc/14/65/56/416146556.db2.gz	NZKIUSUXXUEVEP-ZOBORPQBSA-N	1	1	322.413	0.450	10	30		DCEEMO
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C=CCN(C)C(=O)C(=O)N1CC[NH2+]C[C@@H]1c1ccccc1OC	ZINC000423696170	416541711	/nfs/dbraw/zinc/54/17/11/416541711.db2.gz	JHTTUHFUOWGVTP-CQSZACIVSA-N	1	1	317.389	0.813	10	30		DCEEMO
CC(C)C[N@H+]1CCO[C@@H](CNC(=O)c2ccc(C#N)n2C)C1	ZINC000448606794	417088100	/nfs/dbraw/zinc/08/81/00/417088100.db2.gz	VWZRUORCPRBJNB-AWEZNQCLSA-N	1	1	304.394	0.983	10	30		DCEEMO
C=C1CC(C)(C(=O)N[C@H]2CC(=O)N(CC[N@H+](C)CCOC)C2)C1	ZINC000633106665	417365173	/nfs/dbraw/zinc/36/51/73/417365173.db2.gz	OZCSSMWBBUBWOJ-AWEZNQCLSA-N	1	1	323.437	0.638	10	30		DCEEMO
CC[C@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)N(C)CCC#N	ZINC000408233851	288311794	/nfs/dbraw/zinc/31/17/94/288311794.db2.gz	YCAWQSXBMFJYOH-QWHCGFSZSA-N	1	1	300.428	0.635	10	30		DCEEMO
C[C@H](O)C[N@H+]1CCN(C(=O)N[C@@H]2CCO[C@@H]2C2CC2)C[C@@H]1C	ZINC000329783177	336081342	/nfs/dbraw/zinc/08/13/42/336081342.db2.gz	OHYZJIBRAZBOTH-DDHJSBNISA-N	1	1	311.426	0.855	10	30		DCEEMO
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NC[C@H]1CC[N@H+](CCC)C1	ZINC000425910362	338018831	/nfs/dbraw/zinc/01/88/31/338018831.db2.gz	VKDLVVUNKJPRAD-ILXRZTDVSA-N	1	1	323.437	0.542	10	30		DCEEMO
C[C@@H]1CN(CCC(=O)Nc2cccc(C#N)c2)CC[N@H+]1CCO	ZINC000187691573	534460694	/nfs/dbraw/zinc/46/06/94/534460694.db2.gz	AWUQXAFSSJIVHN-CQSZACIVSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@@H]1C[N@H+](CCC(=O)Nc2cccc(C#N)c2)CCN1CCO	ZINC000187691573	534460698	/nfs/dbraw/zinc/46/06/98/534460698.db2.gz	AWUQXAFSSJIVHN-CQSZACIVSA-N	1	1	316.405	0.885	10	30		DCEEMO
C[C@@H]1C[N@@H+](CCC(=O)Nc2cccc(C#N)c2)CCN1CCO	ZINC000187691573	534460703	/nfs/dbraw/zinc/46/07/03/534460703.db2.gz	AWUQXAFSSJIVHN-CQSZACIVSA-N	1	1	316.405	0.885	10	30		DCEEMO
N#CCNC(=O)C[NH+]1CCC2(C[C@H]2C(=O)N2CCCCC2)CC1	ZINC000408091484	534675091	/nfs/dbraw/zinc/67/50/91/534675091.db2.gz	XAPLPPCVYJXWBM-AWEZNQCLSA-N	1	1	318.421	0.741	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@H+](C[C@H](O)c2ccc(C#N)cc2)C1	ZINC000156437058	525214447	/nfs/dbraw/zinc/21/44/47/525214447.db2.gz	WKGXQQRKQNCYCG-KBPBESRZSA-N	1	1	309.391	0.215	10	30		DCEEMO
CS(=O)(=O)N[C@H]1CC[N@@H+](C[C@H](O)c2ccc(C#N)cc2)C1	ZINC000156437058	525214451	/nfs/dbraw/zinc/21/44/51/525214451.db2.gz	WKGXQQRKQNCYCG-KBPBESRZSA-N	1	1	309.391	0.215	10	30		DCEEMO
C[C@H](C(=O)Nc1ccccc1C#N)N1CC[N@H+](CCO)[C@@H](C)C1	ZINC000249596438	526165133	/nfs/dbraw/zinc/16/51/33/526165133.db2.gz	WYWUWWXQPTYVQT-UONOGXRCSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[C@H](C(=O)Nc1ccccc1C#N)N1CC[N@@H+](CCO)[C@@H](C)C1	ZINC000249596438	526165147	/nfs/dbraw/zinc/16/51/47/526165147.db2.gz	WYWUWWXQPTYVQT-UONOGXRCSA-N	1	1	316.405	0.884	10	30		DCEEMO
C[NH+]=C(NC[C@H](C1CC1)N(C)C)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000261835464	526376300	/nfs/dbraw/zinc/37/63/00/526376300.db2.gz	VYVRFFBWBVLEGD-PBHICJAKSA-N	1	1	321.469	0.504	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)N2C[C@H](C)OC[C@@H]2C)CC1	ZINC000408236106	526450266	/nfs/dbraw/zinc/45/02/66/526450266.db2.gz	NELSLFFKVMVMAD-STQMWFEESA-N	1	1	317.455	0.580	10	30		DCEEMO
C=CC[NH+]1CCC(NS(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1	ZINC000171537414	526450277	/nfs/dbraw/zinc/45/02/77/526450277.db2.gz	MSYKBNVMXCLRNK-BETUJISGSA-N	1	1	317.455	0.580	10	30		DCEEMO
C=CCOCCNC(=O)N(C)[C@H]1CC[N@H+](C2CCN(C)CC2)C1	ZINC000364283443	526774726	/nfs/dbraw/zinc/77/47/26/526774726.db2.gz	ZKANLLDFFGUHHC-INIZCTEOSA-N	1	1	324.469	0.999	10	30		DCEEMO
C=CCOCCNC(=O)N(C)[C@H]1CCN(C2CC[NH+](C)CC2)C1	ZINC000364283443	526774731	/nfs/dbraw/zinc/77/47/31/526774731.db2.gz	ZKANLLDFFGUHHC-INIZCTEOSA-N	1	1	324.469	0.999	10	30		DCEEMO
C[C@@H](O)C[N@@H+]1CCN(C(=O)Nc2ccc(C#N)cn2)C[C@H]1C	ZINC000889227180	667294953	/nfs/dbraw/zinc/29/49/53/667294953.db2.gz	ZPUWHIGQAJUWJG-VXGBXAGGSA-N	1	1	303.366	0.872	10	30		DCEEMO
C[C@@H](O)C[N@H+]1CCN(C(=O)Nc2ccc(C#N)cn2)C[C@H]1C	ZINC000889227180	667294955	/nfs/dbraw/zinc/29/49/55/667294955.db2.gz	ZPUWHIGQAJUWJG-VXGBXAGGSA-N	1	1	303.366	0.872	10	30		DCEEMO
Cn1cnnc1C[C@@]1(O)CCC[N@@H+](Cc2ccc(C#N)o2)C1	ZINC000886089075	667730864	/nfs/dbraw/zinc/73/08/64/667730864.db2.gz	VJSWYFLJKRULOW-HNNXBMFYSA-N	1	1	301.350	0.849	10	30		DCEEMO
C[C@@H]1CN(C(=O)C#Cc2ccc3c(c2)OCO3)CC[N@@H+]1CCO	ZINC000187260537	669713988	/nfs/dbraw/zinc/71/39/88/669713988.db2.gz	HDZMGXVAPNMBPA-CYBMUJFWSA-N	1	1	316.357	0.292	10	30		DCEEMO
C[C@@H]1CN(C(=O)C#Cc2ccc3c(c2)OCO3)CC[N@H+]1CCO	ZINC000187260537	669713991	/nfs/dbraw/zinc/71/39/91/669713991.db2.gz	HDZMGXVAPNMBPA-CYBMUJFWSA-N	1	1	316.357	0.292	10	30		DCEEMO
C[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)NC3CC3)C2)CC[N@H+]1C	ZINC000329572862	1158124731	/nfs/dbraw/zinc/12/47/31/1158124731.db2.gz	NDIWFWHBGCXKEH-OBJOEFQTSA-N	1	1	308.426	0.984	10	30		DCEEMO