smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)CCOc1ccccc1C(=O)N1CCN(CC#N)CC1	ZINC000152771988	237011018	/nfs/dbraw/zinc/01/10/18/237011018.db2.gz	HEOOZJSHOPGTFU-UHFFFAOYSA-N	0	3	316.405	0.908	10	30		DCEEHN
N#Cc1ccc([C@H](O)CN2CC[C@@H](N3CCOCC3)C2)cc1	ZINC000246142082	395942527	/nfs/dbraw/zinc/94/25/27/395942527.db2.gz	RIADLMMFRRUACN-IAGOWNOFSA-N	0	3	301.390	0.998	10	30		DCEEHN
N#Cc1cc(F)ccc1NC(=O)C(=O)N1CCN2CCC[C@H]2C1	ZINC000176010205	396147816	/nfs/dbraw/zinc/14/78/16/396147816.db2.gz	RAIKNUMZIBANOV-ZDUSSCGKSA-N	0	3	316.336	0.942	10	30		DCEEHN
CN(C)C[C@@H]1CN(C(=O)C(=O)Nc2ccc(C#N)cc2)CCO1	ZINC000177678585	396181306	/nfs/dbraw/zinc/18/13/06/396181306.db2.gz	BTBQIJQWKAYOHO-CQSZACIVSA-N	0	3	316.361	0.286	10	30		DCEEHN
C=CCN1CCC(NC(=O)N2CCN(C[C@H](O)CC)CC2)CC1	ZINC000181722027	396241638	/nfs/dbraw/zinc/24/16/38/396241638.db2.gz	RKOIGZNCCGJRMQ-MRXNPFEDSA-N	0	3	324.469	0.735	10	30		DCEEHN
C=CCSCCNC(=O)N1CCN(CCN(C)C)C(=O)C1	ZINC000593330481	397352797	/nfs/dbraw/zinc/35/27/97/397352797.db2.gz	JUUMRMQOPLNCKF-UHFFFAOYSA-N	0	3	314.455	0.321	10	30		DCEEHN
C[C@H]1CN(C)CC[C@H]1N(C)S(=O)(=O)c1ccc(C#N)nc1	ZINC000246060528	287076015	/nfs/dbraw/zinc/07/60/15/287076015.db2.gz	DEGJLMBCROCJGG-SMDDNHRTSA-N	0	3	308.407	0.914	10	30		DCEEHN
C#CCN1CCC(C(=O)N2CCN(CCOC)[C@@H](CC)C2)CC1	ZINC000117300294	415732999	/nfs/dbraw/zinc/73/29/99/415732999.db2.gz	ODOZTGGALLUVIV-KRWDZBQOSA-N	0	3	321.465	0.901	10	30		DCEEHN
CC(C)N1C[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)[C@@H](C)C1	ZINC000129779541	415913727	/nfs/dbraw/zinc/91/37/27/415913727.db2.gz	RQVKHHQMEBUPNM-JQWIXIFHSA-N	0	3	305.382	0.096	10	30		DCEEHN
CC(C)N1C[C@@H](C)[C@H](NC(=O)N2CC[C@H]3[C@@H](C2)NC(=O)N3C)C1	ZINC000329043446	416147295	/nfs/dbraw/zinc/14/72/95/416147295.db2.gz	IUZFBJAKIGZIFR-SYQHCUMBSA-N	0	3	323.441	0.931	10	30		DCEEHN
CCC(=O)N1CC[C@H](NC(=O)N2CC[C@@H]3CCN(C)C[C@H]32)C1	ZINC000329465770	416171086	/nfs/dbraw/zinc/17/10/86/416171086.db2.gz	VRUKDVJIFGDDKE-MELADBBJSA-N	0	3	308.426	0.937	10	30		DCEEHN
C#CCNC(=O)[C@H](C)N1CC[C@@H](CN(C)Cc2cccnc2)C1	ZINC000248648090	416333784	/nfs/dbraw/zinc/33/37/84/416333784.db2.gz	JHRALWATGUCYNM-RDJZCZTQSA-N	0	3	314.433	0.973	10	30		DCEEHN
N#Cc1ccc(NC(=O)CCN2CCN3CCOC[C@H]3C2)cc1	ZINC000368819078	416696236	/nfs/dbraw/zinc/69/62/36/416696236.db2.gz	RQKGIWMKBOIGLJ-MRXNPFEDSA-N	0	3	314.389	0.903	10	30		DCEEHN
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@@H]2CCCN2C[C@H]1C	ZINC000372587728	416938653	/nfs/dbraw/zinc/93/86/53/416938653.db2.gz	RJZUMDSNXGXCQC-UPJWGTAASA-N	0	3	300.428	0.491	10	30		DCEEHN
C=CCNC(=O)[C@@H](C)NC[C@H]1CCCN1c1cc(NC)ncn1	ZINC000105797681	335788067	/nfs/dbraw/zinc/78/80/67/335788067.db2.gz	WSLPUNFPNJHGAM-CHWSQXEVSA-N	0	3	318.425	0.767	10	30		DCEEHN
C=C(C)CN1CCC(NC(=O)N2CC[C@H](CC(N)=O)C2)CC1	ZINC000376744484	526586584	/nfs/dbraw/zinc/58/65/84/526586584.db2.gz	UITBOLAWKKVSQL-CYBMUJFWSA-N	0	3	308.426	0.934	10	30		DCEEHN
C#CCN1CCC(C(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)CC1	ZINC000173972658	526922584	/nfs/dbraw/zinc/92/25/84/526922584.db2.gz	JBKJYPKTBKNMBR-DOTOQJQBSA-N	0	3	319.449	0.511	10	30		DCEEHN
Cc1nnc2n1C[C@H](CNC(=O)N1CC[C@@H](N(C)C)C1)CC2	ZINC000329632086	546053020	/nfs/dbraw/zinc/05/30/20/546053020.db2.gz	IKUISVBSOPEQJX-QWHCGFSZSA-N	0	3	306.414	0.699	10	30		DCEEHN
Cc1nnc2n1C[C@H](CNC(=O)N1CC[C@H](N(C)C)C1)CC2	ZINC000329632087	546053139	/nfs/dbraw/zinc/05/31/39/546053139.db2.gz	IKUISVBSOPEQJX-STQMWFEESA-N	0	3	306.414	0.699	10	30		DCEEHN
C#CCNC(=O)CN[C@@]1(CO)CCCN(Cc2ccccc2)C1	ZINC000733999608	666834567	/nfs/dbraw/zinc/83/45/67/666834567.db2.gz	JUWNJGDXCILWQB-SFHVURJKSA-N	0	3	315.417	0.353	10	30		DCEEHN
C#CCNC(=O)CCN[C@H](C)c1ccc(S(N)(=O)=O)cc1	ZINC000271620270	209066237	/nfs/dbraw/zinc/06/62/37/209066237.db2.gz	BOMXGQUIADOXDI-LLVKDONJSA-N	0	3	309.391	0.124	10	30		DCEEHN
C=CCn1nnnc1SCC(=O)NC1CCN(C2CC2)CC1	ZINC000052910463	395872688	/nfs/dbraw/zinc/87/26/88/395872688.db2.gz	UIAPGKYSFAKMRD-UHFFFAOYSA-N	0	3	322.438	0.694	10	30		DCEEHN
N#Cc1ccc(S(=O)(=O)N2CCCN3CCC[C@H]3C2)cn1	ZINC000252891521	396024787	/nfs/dbraw/zinc/02/47/87/396024787.db2.gz	KXJPOLDRBPRRSF-ZDUSSCGKSA-N	0	3	306.391	0.812	10	30		DCEEHN
C=CCN1CCC(NC(=O)N[C@H]2CCc3ncnn3C2)CC1	ZINC000171870870	396126976	/nfs/dbraw/zinc/12/69/76/396126976.db2.gz	LICLDCRAKVQWIM-ZDUSSCGKSA-N	0	3	304.398	0.543	10	30		DCEEHN
C=CCNC(=O)NC(=O)[C@@H](C)N[C@H](COC)C1CCOCC1	ZINC000594713093	396499409	/nfs/dbraw/zinc/49/94/09/396499409.db2.gz	YHULWURLIRPHPL-DGCLKSJQSA-N	0	3	313.398	0.418	10	30		DCEEHN
C=C(C)C[C@H](NC(C)=O)C(=O)N1C[C@@H](N(C)C)[C@@H](SC)C1	ZINC000597444443	396974596	/nfs/dbraw/zinc/97/45/96/396974596.db2.gz	ANBXFRXXPHZUSR-MJBXVCDLSA-N	0	3	313.467	0.961	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1CCN(CCC)C1	ZINC000611999525	396977789	/nfs/dbraw/zinc/97/77/89/396977789.db2.gz	WHNQPSLVEMUGHN-IHRRRGAJSA-N	0	3	309.410	0.294	10	30		DCEEHN
N#C[C@@H]1CN(C(=O)NC[C@@H]2CNCCO2)C[C@H]1c1ccccc1	ZINC000333541291	415677419	/nfs/dbraw/zinc/67/74/19/415677419.db2.gz	NWUXFWVVRLUXLR-PMPSAXMXSA-N	0	3	314.389	0.924	10	30		DCEEHN
C=CCN1CCC(NC(=O)C(=O)N(C)Cc2cc[nH]n2)CC1	ZINC000343737006	415703332	/nfs/dbraw/zinc/70/33/32/415703332.db2.gz	HKGRQCMMJUMXOD-UHFFFAOYSA-N	0	3	305.382	0.135	10	30		DCEEHN
CO[C@@H]1COC[C@H]1n1cc(C(=O)N[C@@H]2CCN(C)[C@H](C)C2)nn1	ZINC000329496779	416172826	/nfs/dbraw/zinc/17/28/26/416172826.db2.gz	DXICXNSIUAXPRN-HBJVGIJOSA-N	0	3	323.397	0.652	10	30		DCEEHN
CC(C(=O)N1CCC[C@]2(CCCCO2)[C@H]1C#N)S(C)(=O)=O	ZINC000366184763	298044400	/nfs/dbraw/zinc/04/44/00/298044400.db2.gz	QEZFPMBINATOAS-YRGRVCCFSA-N	0	3	314.407	0.873	10	30		DCEEHN
C=CCNC(=O)CN1CCN(C(=O)C2(N)CCCCC2)CC1	ZINC000261626811	332437282	/nfs/dbraw/zinc/43/72/82/332437282.db2.gz	HEPKRXZVXMWUOC-UHFFFAOYSA-N	0	3	308.426	0.094	10	30		DCEEHN
C=CCCn1cc(C(=O)NC[C@H](O)CN2CCCCC2)nn1	ZINC000424747377	337965228	/nfs/dbraw/zinc/96/52/28/337965228.db2.gz	ZHXJLOHNCITUMJ-ZDUSSCGKSA-N	0	3	307.398	0.431	10	30		DCEEHN
C=CCN1CCC(NC(=O)N2CCN3CCOC[C@H]3C2)CC1	ZINC000363996572	526429452	/nfs/dbraw/zinc/42/94/52/526429452.db2.gz	ILFHGPUDGCQLJP-OAHLLOKOSA-N	0	3	308.426	0.363	10	30		DCEEHN
C=CCNC(=NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCC[C@H]1C#N	ZINC000262473254	526956739	/nfs/dbraw/zinc/95/67/39/526956739.db2.gz	ZHPUIKWOBWZMJI-MELADBBJSA-N	0	3	324.450	0.835	10	30		DCEEHN
Cc1nc2n(n1)C[C@H]([NH+]=C([O-])N1CC[C@@H]3CCN(C)C[C@@H]31)CC2	ZINC000329471106	282120436	/nfs/dbraw/zinc/12/04/36/282120436.db2.gz	ZHECWMRSDJHJNN-MJBXVCDLSA-N	0	3	318.425	0.841	10	30		DCEEHN
Cc1nc2n(n1)C[C@H](NC(=O)N1CC[C@@H]3CCN(C)C[C@@H]31)CC2	ZINC000329471106	282120437	/nfs/dbraw/zinc/12/04/37/282120437.db2.gz	ZHECWMRSDJHJNN-MJBXVCDLSA-N	0	3	318.425	0.841	10	30		DCEEHN
CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N(C)C[C@@H](C)C#N	ZINC000372587710	529408050	/nfs/dbraw/zinc/40/80/50/529408050.db2.gz	RIGNXFNBUFJSSF-BFHYXJOUSA-N	0	3	314.455	0.881	10	30		DCEEHN
C=CC[C@@H](CO)NC(=O)NC[C@@H](C)CN1CCN(CC)CC1	ZINC000183684479	396273284	/nfs/dbraw/zinc/27/32/84/396273284.db2.gz	XRWGMLYQEOTLRC-CABCVRRESA-N	0	3	312.458	0.496	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1N[C@H]1CCN(CC(=O)OC(C)(C)C)C1=O	ZINC000595521984	396623476	/nfs/dbraw/zinc/62/34/76/396623476.db2.gz	HLBKJQUUWHTPGC-AGIUHOORSA-N	0	3	310.394	0.862	10	30		DCEEHN
C=C(C)C[C@H](NC(C)=O)C(=O)NCCN1CCN(C)C(C)(C)C1	ZINC000614449473	397439474	/nfs/dbraw/zinc/43/94/74/397439474.db2.gz	FNHZJVNZKCUYOG-HNNXBMFYSA-N	0	3	324.469	0.600	10	30		DCEEHN
C=CCNC(=O)NC(=O)[C@H](C)N1CCC[C@H](n2ccnn2)CC1	ZINC000602886716	397512066	/nfs/dbraw/zinc/51/20/66/397512066.db2.gz	CQCSLGIDNPTBAO-STQMWFEESA-N	0	3	320.397	0.705	10	30		DCEEHN
C=CCN(C)C(=O)C(=O)N[C@H](Cc1ccccc1)CN(C)C	ZINC000285364232	415612154	/nfs/dbraw/zinc/61/21/54/415612154.db2.gz	ZBOZQHTZKHUQHR-OAHLLOKOSA-N	0	3	303.406	0.920	10	30		DCEEHN
C#CCNC(=O)[C@@H](C)N(C)C1CCN(CCn2cccn2)CC1	ZINC000105863391	415634913	/nfs/dbraw/zinc/63/49/13/415634913.db2.gz	MZHOSBGJWXWKLJ-OAHLLOKOSA-N	0	3	317.437	0.417	10	30		DCEEHN
CC(C)N1CC[C@H](NC(=O)N2CC[C@@H]3CCN(C)C[C@@H]32)C1=O	ZINC000329525532	416174448	/nfs/dbraw/zinc/17/44/48/416174448.db2.gz	HDPJDUAFGMOEFP-IHRRRGAJSA-N	0	3	308.426	0.936	10	30		DCEEHN
COCCNCCNS(=O)(=O)c1ccc(Cl)c(C#N)c1	ZINC000193363006	416315583	/nfs/dbraw/zinc/31/55/83/416315583.db2.gz	ZGDLXTIZOWJBQR-UHFFFAOYSA-N	0	3	317.798	0.726	10	30		DCEEHN
C[C@H](C#N)CN(C)S(=O)(=O)N(C)[C@@H]1CCN(C)[C@@H](C)C1	ZINC000407958778	417127529	/nfs/dbraw/zinc/12/75/29/417127529.db2.gz	STUUZOOXNZBFPQ-FRRDWIJNSA-N	0	3	302.444	0.737	10	30		DCEEHN
C=C[C@@](C)(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCN(C)C	ZINC000355344624	277909507	/nfs/dbraw/zinc/90/95/07/277909507.db2.gz	HTIUFFSNSQYDAH-XJKSGUPXSA-N	0	3	313.442	0.522	10	30		DCEEHN
C[C@@H](C(=O)N1CCC[C@H]1CN1CCCC1)n1cnc(C#N)n1	ZINC000547386036	288042016	/nfs/dbraw/zinc/04/20/16/288042016.db2.gz	CMSRSOITZANYBZ-STQMWFEESA-N	0	3	302.382	0.798	10	30		DCEEHN
C[C@H](CNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1)N(C)C1CC1	ZINC000363405834	279330666	/nfs/dbraw/zinc/33/06/66/279330666.db2.gz	IWGWWBWWSXDOSV-DOMZBBRYSA-N	0	3	305.426	0.851	10	30		DCEEHN
C[C@@H]1CN(C2CCOCC2)CCN1C(=O)N[C@H]1[C@@H]2COC[C@@H]21	ZINC000330011006	336105825	/nfs/dbraw/zinc/10/58/25/336105825.db2.gz	HMWSUGUUJBRRBI-RZFFKMDDSA-N	0	3	309.410	0.730	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@@H]1CCCCN1CCO	ZINC000425881727	338018174	/nfs/dbraw/zinc/01/81/74/338018174.db2.gz	TWSISGPLLQBVJM-KKUMJFAQSA-N	0	3	311.426	0.724	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)C[C@@H]1CCCN1C	ZINC000425888581	338018408	/nfs/dbraw/zinc/01/84/08/338018408.db2.gz	DOBFPDBVRZFLPF-IHRRRGAJSA-N	0	3	309.410	0.246	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H](C)C1=CCN(C)CC1	ZINC000425910244	338018906	/nfs/dbraw/zinc/01/89/06/338018906.db2.gz	UQTPLOYSFKJKON-QEJZJMRPSA-N	0	3	321.421	0.460	10	30		DCEEHN
C[C@@H](Oc1ccccc1C#N)C(=O)NC[C@](C)(O)CN(C)C	ZINC000153055393	533963816	/nfs/dbraw/zinc/96/38/16/533963816.db2.gz	BXFAREBSYZSGOP-WBMJQRKESA-N	0	3	305.378	0.754	10	30		DCEEHN
C=CCN1CCC(NC(=O)N2CCO[C@@H](CN(C)C)C2)CC1	ZINC000172135040	526429368	/nfs/dbraw/zinc/42/93/68/526429368.db2.gz	CUMMTJNLKHBSCZ-HNNXBMFYSA-N	0	3	310.442	0.609	10	30		DCEEHN
C#CCN1CCC(C(=O)N2C[C@H](N3CCOCC3)[C@@H](C)C2)CC1	ZINC000173972638	526923419	/nfs/dbraw/zinc/92/34/19/526923419.db2.gz	JBKJYPKTBKNMBR-RDJZCZTQSA-N	0	3	319.449	0.511	10	30		DCEEHN
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCN2CCC[C@@H]2C1	ZINC000363624831	528708943	/nfs/dbraw/zinc/70/89/43/528708943.db2.gz	NAUFAXPZKXGKMG-CHWSQXEVSA-N	0	3	300.428	0.493	10	30		DCEEHN
C=CC[C@H](CO)NC(=O)NC[C@H](C)CN1CCN(CC)CC1	ZINC000183684495	396273473	/nfs/dbraw/zinc/27/34/73/396273473.db2.gz	XRWGMLYQEOTLRC-LSDHHAIUSA-N	0	3	312.458	0.496	10	30		DCEEHN
Cc1[nH]ncc1CNC(=O)N1CCN(C)[C@@H](c2ncc[nH]2)C1	ZINC000328629127	396827279	/nfs/dbraw/zinc/82/72/79/396827279.db2.gz	OKZDIIJDIGRWGG-GFCCVEGCSA-N	0	3	303.370	0.844	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H]1CCN(C(C)(C)C)C1	ZINC000612004424	396979086	/nfs/dbraw/zinc/97/90/86/396979086.db2.gz	UUIBFLWFENQEID-MJBXVCDLSA-N	0	3	323.437	0.683	10	30		DCEEHN
C[C@@H](C(=O)NC[C@H]1CCCCN1C1CC1)n1cnc(C#N)n1	ZINC000619617293	397160651	/nfs/dbraw/zinc/16/06/51/397160651.db2.gz	RFFFJJUQPAJVIT-WCQYABFASA-N	0	3	302.382	0.844	10	30		DCEEHN
CCN1CC[C@H](NC(=O)C(C#N)Cc2ccc(C#N)cc2)C1=O	ZINC000619802307	397194886	/nfs/dbraw/zinc/19/48/86/397194886.db2.gz	YJZRPMLRWVPDHD-GJZGRUSLSA-N	0	3	310.357	0.978	10	30		DCEEHN
CN1CCC[C@@H]1CNC(=O)N1CCOC[C@@H]1c1ncnn1C	ZINC000328877622	416136720	/nfs/dbraw/zinc/13/67/20/416136720.db2.gz	KQYJTFKETCISOU-VXGBXAGGSA-N	0	3	308.386	0.197	10	30		DCEEHN
C=CCCCN(C)C(=O)C(=O)NC1CCN(CCN(C)C)CC1	ZINC000340112782	416177088	/nfs/dbraw/zinc/17/70/88/416177088.db2.gz	SIMBZIMADRWBCY-UHFFFAOYSA-N	0	3	324.469	0.553	10	30		DCEEHN
COC[C@@H]1CN(CC(=O)NC2CCN(C3CC3)CC2)CCO1	ZINC000329735257	416187148	/nfs/dbraw/zinc/18/71/48/416187148.db2.gz	RWJUEELGRQXRND-HNNXBMFYSA-N	0	3	311.426	0.917	10	30		DCEEHN
C#CCN1CCC(C(=O)N2CCN(C[C@H](C)O)[C@@H](C)C2)CC1	ZINC000246874133	416332383	/nfs/dbraw/zinc/33/23/83/416332383.db2.gz	WFAJIAZGELEBSD-GJZGRUSLSA-N	0	3	307.438	0.245	10	30		DCEEHN
CCN1CCN(CCCNC(=O)c2ccc(C#N)n2C)CC1	ZINC000448693230	417093389	/nfs/dbraw/zinc/09/33/89/417093389.db2.gz	AJNGQPQVGVOJSJ-UHFFFAOYSA-N	0	3	303.410	0.654	10	30		DCEEHN
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C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(CC)[C@@H]1CCN(CC)C1	ZINC000612004105	396979249	/nfs/dbraw/zinc/97/92/49/396979249.db2.gz	SFCINDGHROXTAV-ZNMIVQPWSA-N	0	3	323.437	0.636	10	30		DCEEHN
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C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@@H](C)CN1CCN(C)CC1	ZINC000425474433	397405941	/nfs/dbraw/zinc/40/59/41/397405941.db2.gz	KXVBQKFNGHELFH-PMPSAXMXSA-N	0	3	324.469	0.760	10	30		DCEEHN
CN(C)C[C@H]1CN(CC(=O)Nc2ccc(C#N)cc2)CCO1	ZINC000155345198	415996392	/nfs/dbraw/zinc/99/63/92/415996392.db2.gz	YIIFEFDBZBVABX-HNNXBMFYSA-N	0	3	302.378	0.759	10	30		DCEEHN
C[C@H](N[C@H]1CCc2ncnn2C1)C(=O)N(C)CC(=O)NC1CC1	ZINC000329104927	416149030	/nfs/dbraw/zinc/14/90/30/416149030.db2.gz	CTLXRZUVQNTIJS-JQWIXIFHSA-N	0	3	320.397	0.148	10	30		DCEEHN
CN(C)c1ncc(CN(C)C(=O)NC[C@@H]2CCCN2C)cn1	ZINC000329401691	416168578	/nfs/dbraw/zinc/16/85/78/416168578.db2.gz	YFMHZVVJIRYVFG-ZDUSSCGKSA-N	0	3	306.414	0.983	10	30		DCEEHN
C=CCn1cc(CNC(=O)N[C@H]2CNCCC2(F)F)nn1	ZINC000583989317	416490831	/nfs/dbraw/zinc/49/08/31/416490831.db2.gz	WITQEJJQNYKHJM-JTQLQIEISA-N	0	3	300.313	0.261	10	30		DCEEHN
C=CCCCNC(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1	ZINC000448388952	417074564	/nfs/dbraw/zinc/07/45/64/417074564.db2.gz	QMQMSEQSTARGRT-CQSZACIVSA-N	0	3	308.426	0.901	10	30		DCEEHN
CC#CCCNC(=O)C(=O)Nc1ccc2c(c1F)CCNC2	ZINC000415143694	417335166	/nfs/dbraw/zinc/33/51/66/417335166.db2.gz	BGXIMJQVFPTXSX-UHFFFAOYSA-N	0	3	303.337	0.940	10	30		DCEEHN
CCN1CCN(CCNC(=O)Cc2cccc(C#N)c2)CC1	ZINC000530915729	417595117	/nfs/dbraw/zinc/59/51/17/417595117.db2.gz	XDNIHSFQTWSBDR-UHFFFAOYSA-N	0	3	300.406	0.854	10	30		DCEEHN
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CN(C)C[C@H]1CN(CC(=O)Nc2cccc(C#N)c2)CCO1	ZINC000155252023	521883202	/nfs/dbraw/zinc/88/32/02/521883202.db2.gz	BKUQAIOJOCHKSE-HNNXBMFYSA-N	0	3	302.378	0.759	10	30		DCEEHN
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CCN(C(=O)[C@@H](N)CCCCC#N)[C@@H]1CCS(=O)(=O)C1	ZINC000709407636	939714034	/nfs/dbraw/zinc/71/40/34/939714034.db2.gz	UMZGIKKEZXFQRX-NEPJUHHUSA-N	0	3	301.412	0.433	10	30		DCEEHN
COCCN(C)CCCNC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000369221087	239166140	/nfs/dbraw/zinc/16/61/40/239166140.db2.gz	VWCQBVWAGGAKOQ-OAHLLOKOSA-N	0	3	323.441	0.336	10	30		DCEEHN
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CC(C)NC(=O)NCCNC[C@@H](O)COc1ccccc1C#N	ZINC000028263760	395695894	/nfs/dbraw/zinc/69/58/94/395695894.db2.gz	YZVYKRSPYVRHBU-CQSZACIVSA-N	0	3	320.393	0.595	10	30		DCEEHN
C[C@@H](C(=O)N1CCN(c2ccncc2)CC1)n1cnc(C#N)n1	ZINC000619610358	397158135	/nfs/dbraw/zinc/15/81/35/397158135.db2.gz	MSRRXAAAZXICPK-LBPRGKRZSA-N	0	3	311.349	0.455	10	30		DCEEHN
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CC[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)N(C)C[C@H](C)C#N	ZINC000372587711	287230279	/nfs/dbraw/zinc/23/02/79/287230279.db2.gz	RIGNXFNBUFJSSF-MCIONIFRSA-N	0	3	314.455	0.881	10	30		DCEEHN
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CC[C@@H]1CN(CCC(=O)N(C)CCC#N)CCN1CCOC	ZINC000131509433	341092901	/nfs/dbraw/zinc/09/29/01/341092901.db2.gz	KZSUXXIFUSLMAG-OAHLLOKOSA-N	0	3	310.442	0.791	10	30		DCEEHN
CCN1CCC[C@@H]1CN1C[C@H](C(=O)N[C@H](C#N)C2CC2)CC1=O	ZINC000246316268	529077386	/nfs/dbraw/zinc/07/73/86/529077386.db2.gz	ZDECWTIKBLGARB-RBSFLKMASA-N	0	3	318.421	0.738	10	30		DCEEHN
C=CCCn1cc(C(=O)N2CCOC[C@H]2[C@H]2CCCN2C)nn1	ZINC000615275073	546316733	/nfs/dbraw/zinc/31/67/33/546316733.db2.gz	LEHWUJWLVBEOJT-CABCVRRESA-N	0	3	319.409	0.789	10	30		DCEEHN
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C=CC[C@H](CO)NC(=O)NC[C@@H](C)CN1CCN(CC)CC1	ZINC000183684512	396273309	/nfs/dbraw/zinc/27/33/09/396273309.db2.gz	XRWGMLYQEOTLRC-HUUCEWRRSA-N	0	3	312.458	0.496	10	30		DCEEHN
C[C@@H](C(=O)N1CCC[C@@H](N2CCCC2)C1)n1cnc(C#N)n1	ZINC000619612734	397159259	/nfs/dbraw/zinc/15/92/59/397159259.db2.gz	FTIJBJUPCVHIKP-QWHCGFSZSA-N	0	3	302.382	0.798	10	30		DCEEHN
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CC(C#N)C(=O)N1CCN(c2ccccc2S(N)(=O)=O)CC1	ZINC000615435043	416833146	/nfs/dbraw/zinc/83/31/46/416833146.db2.gz	NMXJULRGPJFJBM-LLVKDONJSA-N	0	3	322.390	0.142	10	30		DCEEHN
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CCN1CCC[C@H]1CNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1	ZINC000377917950	276184896	/nfs/dbraw/zinc/18/48/96/276184896.db2.gz	SWKIQKTYQDDSSY-GJZGRUSLSA-N	0	3	305.426	0.852	10	30		DCEEHN
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CCN1CCN([C@@H](C)CNC(=O)c2cc(C#N)cn2C)CC1	ZINC000081765768	192322096	/nfs/dbraw/zinc/32/20/96/192322096.db2.gz	QNKMHQRDDPKTQI-ZDUSSCGKSA-N	0	3	303.410	0.653	10	30		DCEEHN
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CO[C@H]1C[C@@H](CN(C)C([O-])=[NH+][C@H]2CCc3ncnn3C2)N(C)C1	ZINC000328976089	416143116	/nfs/dbraw/zinc/14/31/16/416143116.db2.gz	CXIJTQKRSREHSK-AVGNSLFASA-N	0	3	322.413	0.158	10	30		DCEEHN
CO[C@H]1C[C@@H](CN(C)C(=O)N[C@H]2CCc3ncnn3C2)N(C)C1	ZINC000328976089	416143118	/nfs/dbraw/zinc/14/31/18/416143118.db2.gz	CXIJTQKRSREHSK-AVGNSLFASA-N	0	3	322.413	0.158	10	30		DCEEHN
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C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[C@@H](N2CC[C@@H](O)C2)C1	ZINC000627270630	417322336	/nfs/dbraw/zinc/32/23/36/417322336.db2.gz	KIBPNCFZZZFXBZ-KFWWJZLASA-N	0	3	309.410	0.125	10	30		DCEEHN
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CN1CC[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)[C@H]2C1	ZINC000329285825	277139258	/nfs/dbraw/zinc/13/92/58/277139258.db2.gz	ONXHQALUJBETRI-UPJWGTAASA-N	0	3	304.398	0.533	10	30		DCEEHN
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C[C@H](O)CN1CCC(CN(C)S(=O)(=O)CCCC#N)CC1	ZINC000161461244	534077345	/nfs/dbraw/zinc/07/73/45/534077345.db2.gz	KBBVFVWCDBFQLS-ZDUSSCGKSA-N	0	3	317.455	0.645	10	30		DCEEHN
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CN1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCc4[nH]cnc4C3)C[C@@H]21	ZINC000329540078	416176143	/nfs/dbraw/zinc/17/61/43/416176143.db2.gz	CTDIEWQKWAYFOT-BYCMXARLSA-N	0	3	319.409	0.586	10	30		DCEEHN
CN1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCc4nc[nH]c4C3)C[C@@H]21	ZINC000329540078	416176147	/nfs/dbraw/zinc/17/61/47/416176147.db2.gz	CTDIEWQKWAYFOT-BYCMXARLSA-N	0	3	319.409	0.586	10	30		DCEEHN
CN1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4nc[nH]c4C3)C[C@@H]21	ZINC000329540078	416176151	/nfs/dbraw/zinc/17/61/51/416176151.db2.gz	CTDIEWQKWAYFOT-BYCMXARLSA-N	0	3	319.409	0.586	10	30		DCEEHN
CN1CCO[C@@H]2CCN(C([O-])=[NH+][C@@H]3CCc4[nH]cnc4C3)C[C@@H]21	ZINC000329540078	416176155	/nfs/dbraw/zinc/17/61/55/416176155.db2.gz	CTDIEWQKWAYFOT-BYCMXARLSA-N	0	3	319.409	0.586	10	30		DCEEHN
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CN(Cc1cccnc1)C[C@@H]1CCN(CC(=O)NCC#N)C1	ZINC000195289686	530006114	/nfs/dbraw/zinc/00/61/14/530006114.db2.gz	XVJOACDILVDPFE-HNNXBMFYSA-N	0	3	301.394	0.475	10	30		DCEEHN
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C#CCN1CCC(C(=O)N2CC[C@H](N3CCOCC3)C2)CC1	ZINC000172750152	526922641	/nfs/dbraw/zinc/92/26/41/526922641.db2.gz	RDHSCDCRTDHZHN-INIZCTEOSA-N	0	3	305.422	0.265	10	30		DCEEHN
CN1CCC(NC(=S)N2CCN(C3CC3)[C@H](C#N)C2)CC1	ZINC000732625808	664949058	/nfs/dbraw/zinc/94/90/58/664949058.db2.gz	MVUVFGKZKKBPOU-CQSZACIVSA-N	0	3	307.467	0.627	10	30		DCEEHN
CCN1CCN([C@H](C)CNC(=O)c2cc(C#N)cn2C)CC1	ZINC000081758295	192319956	/nfs/dbraw/zinc/31/99/56/192319956.db2.gz	QNKMHQRDDPKTQI-CYBMUJFWSA-N	0	3	303.410	0.653	10	30		DCEEHN
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CN(C)[C@H]1CCN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1	ZINC000170843464	158377123	/nfs/dbraw/zinc/37/71/23/158377123.db2.gz	CTUVAYGBUHEPLV-LBPRGKRZSA-N	0	3	304.325	0.798	10	30		DCEEHN
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C#CCN1CCC(C(=O)N2CCN(CCOC)[C@@H](C)C2)CC1	ZINC000117285652	415733462	/nfs/dbraw/zinc/73/34/62/415733462.db2.gz	PUYRQDQZVJVCRO-HNNXBMFYSA-N	0	3	307.438	0.511	10	30		DCEEHN
C#Cc1ccc(CNC(=O)NCC2(O)CCN(C)CC2)cc1	ZINC000297443024	415963232	/nfs/dbraw/zinc/96/32/32/415963232.db2.gz	AZSQZGINRSIOGJ-UHFFFAOYSA-N	0	3	301.390	0.924	10	30		DCEEHN
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Cc1nc(C(=O)NCC2CCN(CCO)CC2)ccc1C#N	ZINC000177834606	416153575	/nfs/dbraw/zinc/15/35/75/416153575.db2.gz	UBTYOXMTYPQSOG-UHFFFAOYSA-N	0	3	302.378	0.696	10	30		DCEEHN
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CN(C)[C@@H]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329248857	416157954	/nfs/dbraw/zinc/15/79/54/416157954.db2.gz	AMJTTYWVZGVDBT-FRRDWIJNSA-N	0	3	308.386	0.158	10	30		DCEEHN
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C=CC(C)(C)CCNC(=O)C(=O)NC[C@H]1NC(C)(C)O[C@@H]1C	ZINC000627412468	417399802	/nfs/dbraw/zinc/39/98/02/417399802.db2.gz	MMSZGJHUNZWRLI-VXGBXAGGSA-N	0	3	311.426	0.934	10	30		DCEEHN
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C=CCn1cc(CNC(=O)NC[C@H]2CCCCN2CCO)nn1	ZINC000425875029	534460111	/nfs/dbraw/zinc/46/01/11/534460111.db2.gz	LZPJTBQVJBPWDH-CQSZACIVSA-N	0	3	322.413	0.110	10	30		DCEEHN
C#CCNC(=O)CCN[C@@H](C)c1ccc(S(C)(=O)=O)cc1	ZINC000268852571	526985275	/nfs/dbraw/zinc/98/52/75/526985275.db2.gz	YEFJBEPTBLAQEE-LBPRGKRZSA-N	0	3	308.403	0.880	10	30		DCEEHN
C#CCNC(=O)[C@H](C)N1CCCC[C@H](N2CCN(C)CC2)C1	ZINC000174885216	527025888	/nfs/dbraw/zinc/02/58/88/527025888.db2.gz	HRQJXRZJMACGSS-HOTGVXAUSA-N	0	3	306.454	0.226	10	30		DCEEHN
CCC[C@H](C)C(=O)C(C#N)C(=O)N1CCS(=O)(=O)CC1	ZINC000174259703	664638011	/nfs/dbraw/zinc/63/80/11/664638011.db2.gz	ZDSAHGUQSYGLNN-WDEREUQCSA-N	0	3	300.380	0.388	10	30		DCEEHN
CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N(C)C[C@H](C)C#N	ZINC000372587713	529408145	/nfs/dbraw/zinc/40/81/45/529408145.db2.gz	RIGNXFNBUFJSSF-MGPQQGTHSA-N	0	3	314.455	0.881	10	30		DCEEHN
CCN1CCN(C[C@@H](C)CNC(=O)c2cc(C#N)cn2C)CC1	ZINC000081758502	192319963	/nfs/dbraw/zinc/31/99/63/192319963.db2.gz	ZCYDJDYIZSEPTK-AWEZNQCLSA-N	0	3	317.437	0.900	10	30		DCEEHN
CN(C)[C@@H]1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)C1	ZINC000170860126	396099347	/nfs/dbraw/zinc/09/93/47/396099347.db2.gz	ZNOFYMQMQFOFTI-CQSZACIVSA-N	0	3	300.362	0.451	10	30		DCEEHN
N#Cc1ccc(CNC(=O)[C@H]2CN3CCN2CCC3)c(F)c1	ZINC000611203739	396833879	/nfs/dbraw/zinc/83/38/79/396833879.db2.gz	NUQQFAMCLYCHOC-OAHLLOKOSA-N	0	3	302.353	0.703	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)NC1CCN(CCOC)CC1	ZINC000425470019	397405677	/nfs/dbraw/zinc/40/56/77/397405677.db2.gz	GAWSWTFRWPDFAW-ZFWWWQNUSA-N	0	3	311.426	0.988	10	30		DCEEHN
C=CCN1CCC(NC(=O)C(=O)N2CCCSCC2)CC1	ZINC000286732656	415635766	/nfs/dbraw/zinc/63/57/66/415635766.db2.gz	RQGSUQYAQKKXPD-UHFFFAOYSA-N	0	3	311.451	0.719	10	30		DCEEHN
O=C(NC[C@@H]1CCCn2ccnc21)N[C@H]1CCc2ncnn2C1	ZINC000328618989	416123233	/nfs/dbraw/zinc/12/32/33/416123233.db2.gz	VNGNCYNGTKWURP-RYUDHWBXSA-N	0	3	315.381	0.871	10	30		DCEEHN
C[C@@H](C(=O)N1CCC[C@@H]1CN1CCCC1)n1cnc(C#N)n1	ZINC000547386035	288042108	/nfs/dbraw/zinc/04/21/08/288042108.db2.gz	CMSRSOITZANYBZ-QWHCGFSZSA-N	0	3	302.382	0.798	10	30		DCEEHN
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C#CCNC(=O)c1ccc(NC[C@@H](O)CN2CCCCC2)nc1	ZINC000174683945	198370640	/nfs/dbraw/zinc/37/06/40/198370640.db2.gz	SLXHDCAIDYQLOG-OAHLLOKOSA-N	0	3	316.405	0.703	10	30		DCEEHN
C[C@@H](C(=O)NC[C@@]1(N(C)C)CCSC1)n1cnc(C#N)n1	ZINC000619613897	397159802	/nfs/dbraw/zinc/15/98/02/397159802.db2.gz	UNZMARXAUSTTDK-GWCFXTLKSA-N	0	3	308.411	0.264	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)NC[C@H](C)CN1CCN(C)CC1	ZINC000425474432	397406173	/nfs/dbraw/zinc/40/61/73/397406173.db2.gz	KXVBQKFNGHELFH-JYJNAYRXSA-N	0	3	324.469	0.760	10	30		DCEEHN
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C=CCN1CCC(NC(=O)C(=O)N2CCN(C3CC3)CC2)CC1	ZINC000343725183	415699120	/nfs/dbraw/zinc/69/91/20/415699120.db2.gz	FXUUXBMZFLXTPN-UHFFFAOYSA-N	0	3	320.437	0.060	10	30		DCEEHN
Cc1ccc(C#N)cc1NC(=O)C(=O)N1CC[C@H](N(C)C)C1	ZINC000170844075	416035075	/nfs/dbraw/zinc/03/50/75/416035075.db2.gz	PWPIHMCQFVDEPH-ZDUSSCGKSA-N	0	3	300.362	0.968	10	30		DCEEHN
[O-]C(N[C@H]1CCc2nc[nH]c2C1)=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329598660	416180046	/nfs/dbraw/zinc/18/00/46/416180046.db2.gz	JKKVSZHFJLBJLD-TVYUQYBPSA-N	0	3	317.353	0.002	10	30		DCEEHN
[O-]C(N[C@H]1CCc2[nH]cnc2C1)=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329598660	416180053	/nfs/dbraw/zinc/18/00/53/416180053.db2.gz	JKKVSZHFJLBJLD-TVYUQYBPSA-N	0	3	317.353	0.002	10	30		DCEEHN
N#Cc1ccc(NC(=O)CCN2CCN3CCOC[C@@H]3C2)cc1	ZINC000368819077	416695097	/nfs/dbraw/zinc/69/50/97/416695097.db2.gz	RQKGIWMKBOIGLJ-INIZCTEOSA-N	0	3	314.389	0.903	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NC1CCN(C2CC2)CC1	ZINC000425869063	338018049	/nfs/dbraw/zinc/01/80/49/338018049.db2.gz	UOLYKSSRFKWWRV-WFASDCNBSA-N	0	3	321.421	0.437	10	30		DCEEHN
C=CCNC(=O)NC(=O)CNC1(CC(=O)OCC)CCCC1	ZINC000434622847	338221564	/nfs/dbraw/zinc/22/15/64/338221564.db2.gz	IJGPQXOIRKJCID-UHFFFAOYSA-N	0	3	311.382	0.854	10	30		DCEEHN
C=CCN1CCC(NC(=O)C(=O)NCc2cscn2)CC1	ZINC000357867398	526418833	/nfs/dbraw/zinc/41/88/33/526418833.db2.gz	JUBGKODFNOTZTP-UHFFFAOYSA-N	0	3	308.407	0.526	10	30		DCEEHN
C=CCN1CCC(NC(=O)N2CCN(C(C)=O)C[C@H]2C)CC1	ZINC000357626503	526427591	/nfs/dbraw/zinc/42/75/91/526427591.db2.gz	YGZLPRRIOZXTJM-CYBMUJFWSA-N	0	3	308.426	0.899	10	30		DCEEHN
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CCN(CCC#N)C(=O)CN1CCC(N2CCO[C@H](C)C2)CC1	ZINC000171749659	528356785	/nfs/dbraw/zinc/35/67/85/528356785.db2.gz	NOZSTSDNNOXVPG-OAHLLOKOSA-N	0	3	322.453	0.934	10	30		DCEEHN
C[C@H](Oc1ccccc1C#N)C(=O)NC[C@](C)(O)CN(C)C	ZINC000153055301	237015518	/nfs/dbraw/zinc/01/55/18/237015518.db2.gz	BXFAREBSYZSGOP-LRDDRELGSA-N	0	3	305.378	0.754	10	30		DCEEHN
COCCN(C)CCCNC(=O)N1CCN(C2CC2)[C@@H](C#N)C1	ZINC000369221086	239166185	/nfs/dbraw/zinc/16/61/85/239166185.db2.gz	VWCQBVWAGGAKOQ-HNNXBMFYSA-N	0	3	323.441	0.336	10	30		DCEEHN
CN1CCC[C@H]1C(=O)N1CCN(Cc2ccc(C#N)o2)CC1	ZINC000093821073	193313839	/nfs/dbraw/zinc/31/38/39/193313839.db2.gz	HVFQPNKTIBVAGA-HNNXBMFYSA-N	0	3	302.378	0.890	10	30		DCEEHN
Cc1oc(NC(=O)CN2CCO[C@H](CN(C)C)C2)c(C#N)c1C	ZINC000155304316	396049608	/nfs/dbraw/zinc/04/96/08/396049608.db2.gz	KWMABHAGSCAXCX-CYBMUJFWSA-N	0	3	320.393	0.969	10	30		DCEEHN
CN1CCC[C@H]1CNC(=O)CNC(=O)c1ccc(C#N)cc1	ZINC000171116059	396107167	/nfs/dbraw/zinc/10/71/67/396107167.db2.gz	NYZLXNGISPRXAA-AWEZNQCLSA-N	0	3	300.362	0.498	10	30		DCEEHN
C=CCN1CCC(NC(=O)N[C@@H]2CC(=O)N([C@@H]3C[C@H]3C)C2)CC1	ZINC000078959195	396258393	/nfs/dbraw/zinc/25/83/93/396258393.db2.gz	SQFQSGLDOQUAHD-BPLDGKMQSA-N	0	3	320.437	0.945	10	30		DCEEHN
C=CCN1CCC(NC(=O)N[C@@H]2CC(=O)N([C@H]3C[C@@H]3C)C2)CC1	ZINC000078959191	396258647	/nfs/dbraw/zinc/25/86/47/396258647.db2.gz	SQFQSGLDOQUAHD-CFVMTHIKSA-N	0	3	320.437	0.945	10	30		DCEEHN
C=CCNC(=O)NC(=O)[C@H](C)N[C@H](COC)C1CCOCC1	ZINC000594713095	396499534	/nfs/dbraw/zinc/49/95/34/396499534.db2.gz	YHULWURLIRPHPL-WCQYABFASA-N	0	3	313.398	0.418	10	30		DCEEHN
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CN([C@H](CN)C(F)(F)F)S(=O)(=O)c1cccnc1C#N	ZINC000596053074	396712761	/nfs/dbraw/zinc/71/27/61/396712761.db2.gz	WJBDIDICVWJUBS-SECBINFHSA-N	0	3	308.285	0.463	10	30		DCEEHN
C=CCN(CCOC)C(=O)C(=O)NC[C@@H]1CCN1C1CCCC1	ZINC000625579969	396932750	/nfs/dbraw/zinc/93/27/50/396932750.db2.gz	YIYXVRFVJUDKPV-HNNXBMFYSA-N	0	3	323.437	0.781	10	30		DCEEHN
C=CC[C@H]1CCN(CC(=O)NCCCN(C)S(C)(=O)=O)C1	ZINC000625700574	396982345	/nfs/dbraw/zinc/98/23/45/396982345.db2.gz	KRVDDYZEZKFJHY-ZDUSSCGKSA-N	0	3	317.455	0.282	10	30		DCEEHN
C=CCOCCCNC(=O)C(=O)N[C@H]1CCCN2CCCC[C@@H]12	ZINC000612045151	396988912	/nfs/dbraw/zinc/98/89/12/396988912.db2.gz	QKGXWHVXXUYAEU-GJZGRUSLSA-N	0	3	323.437	0.828	10	30		DCEEHN
CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)[C@H](C)n1cnc(C#N)n1	ZINC000619596112	397155300	/nfs/dbraw/zinc/15/53/00/397155300.db2.gz	GKWDBJOAORMWPN-XQQFMLRXSA-N	0	3	302.382	0.796	10	30		DCEEHN
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C#CCC(CC#C)C(=O)NCCCN1CCC[C@@H]1C(=O)N(C)C	ZINC000287476338	415670945	/nfs/dbraw/zinc/67/09/45/415670945.db2.gz	RQVFDKHABFYHPZ-MRXNPFEDSA-N	0	3	317.433	0.708	10	30		DCEEHN
C#CCN1CCC(C(=O)N2CCN(CCOC)[C@H](C)C2)CC1	ZINC000117285650	415732537	/nfs/dbraw/zinc/73/25/37/415732537.db2.gz	PUYRQDQZVJVCRO-OAHLLOKOSA-N	0	3	307.438	0.511	10	30		DCEEHN
C=CCN1CCC(NC(=O)C(=O)Nc2cc(CC)on2)CC1	ZINC000608533233	416650420	/nfs/dbraw/zinc/65/04/20/416650420.db2.gz	WTFIRXNSPQLLKB-UHFFFAOYSA-N	0	3	306.366	0.942	10	30		DCEEHN
N#Cc1ccccc1NC(=O)CCN1CCN2CCOC[C@@H]2C1	ZINC000368819737	416694604	/nfs/dbraw/zinc/69/46/04/416694604.db2.gz	XKQIHBNLAHCIFU-HNNXBMFYSA-N	0	3	314.389	0.903	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@@H](C)CN(CC)CC	ZINC000425868592	338017964	/nfs/dbraw/zinc/01/79/64/338017964.db2.gz	IXGZFDSPDOMTHN-IHRRRGAJSA-N	0	3	311.426	0.540	10	30		DCEEHN
C=CCN1CCC(NC(=O)C(=O)Nc2ccnn2CCC)CC1	ZINC000178866013	526420679	/nfs/dbraw/zinc/42/06/79/526420679.db2.gz	RTSSKKFIZHINFZ-UHFFFAOYSA-N	0	3	319.409	0.998	10	30		DCEEHN
C=CCN1CCC(NC(=O)NC[C@@]2(CCO)CCOC2)CC1	ZINC000177622606	526433796	/nfs/dbraw/zinc/43/37/96/526433796.db2.gz	YDZUZTXUTXKQGS-MRXNPFEDSA-N	0	3	311.426	0.725	10	30		DCEEHN
C#CCNC(=O)[C@@H](C)N1CCCC[C@@H](N2CCN(C)CC2)C1	ZINC000245420921	527018567	/nfs/dbraw/zinc/01/85/67/527018567.db2.gz	HRQJXRZJMACGSS-HZPDHXFCSA-N	0	3	306.454	0.226	10	30		DCEEHN
CN1CC[C@@H]2CCN(C(=O)N[C@@H]3CC(=O)N(C4CC4)C3)[C@H]2C1	ZINC000329286613	283061449	/nfs/dbraw/zinc/06/14/49/283061449.db2.gz	OUQPPLORPIPNMC-BZPMIXESSA-N	0	3	306.410	0.690	10	30		DCEEHN
COCCNC(=O)c1oc2c(c1C)C(=NNC(=N)N)CCC2	ZINC000040824724	183137320	/nfs/dbraw/zinc/13/73/20/183137320.db2.gz	DFFWCYVHFGQOAB-GIJQJNRQSA-N	0	3	307.354	0.488	10	30		DCEEHN
Cc1ccc(C#N)cc1S(=O)(=O)N1CCO[C@@H](CN(C)C)C1	ZINC000116900460	395849399	/nfs/dbraw/zinc/84/93/99/395849399.db2.gz	WLDDIBRTWZKTAZ-AWEZNQCLSA-N	0	3	323.418	0.818	10	30		DCEEHN
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CCN1CCN([C@H](C)CNC(=O)c2ccnc(C#N)c2)CC1	ZINC000193250354	396447041	/nfs/dbraw/zinc/44/70/41/396447041.db2.gz	WRBAJPJLXZEQAZ-CYBMUJFWSA-N	0	3	301.394	0.709	10	30		DCEEHN
C=CCSCCNC(=O)N1CN(CCN(C)C)C(=O)[C@@H]1C	ZINC000591925051	397040808	/nfs/dbraw/zinc/04/08/08/397040808.db2.gz	PXAXVKJHCCYCLF-LBPRGKRZSA-N	0	3	314.455	0.667	10	30		DCEEHN
CN(CCC#N)S(=O)(=O)N[C@H]1CCN(C2CCCC2)C1	ZINC000106891381	415651751	/nfs/dbraw/zinc/65/17/51/415651751.db2.gz	WTVXKFCINWUKDU-LBPRGKRZSA-N	0	3	300.428	0.683	10	30		DCEEHN
C=CCSCCNC(=O)C(=O)N(C)[C@H]1CCN(C)[C@@H](C)C1	ZINC000286523789	415632857	/nfs/dbraw/zinc/63/28/57/415632857.db2.gz	PKWKVKYCHJJXAD-STQMWFEESA-N	0	3	313.467	0.963	10	30		DCEEHN
C=CCN1CCC(NC(=O)C(=O)N2C[C@H](C)O[C@H](C)[C@@H]2C)CC1	ZINC000343760740	415714236	/nfs/dbraw/zinc/71/42/36/415714236.db2.gz	FIFHEZGIVOXHIS-MELADBBJSA-N	0	3	323.437	0.777	10	30		DCEEHN
C=CCN(CC=C)C(=O)CN1CCO[C@@H]2CCN(CC)C[C@@H]21	ZINC000293235623	415854172	/nfs/dbraw/zinc/85/41/72/415854172.db2.gz	KZZFELURIYJDAT-JKSUJKDBSA-N	0	3	307.438	0.982	10	30		DCEEHN
CO[C@H]1C[C@@H](CN(C)C([O-])=[NH+][C@@H]2CCc3ncnn3C2)N(C)C1	ZINC000328976085	416143925	/nfs/dbraw/zinc/14/39/25/416143925.db2.gz	CXIJTQKRSREHSK-AGIUHOORSA-N	0	3	322.413	0.158	10	30		DCEEHN
CO[C@H]1C[C@@H](CN(C)C(=O)N[C@@H]2CCc3ncnn3C2)N(C)C1	ZINC000328976085	416143927	/nfs/dbraw/zinc/14/39/27/416143927.db2.gz	CXIJTQKRSREHSK-AGIUHOORSA-N	0	3	322.413	0.158	10	30		DCEEHN
C[C@@H]1CN(C(=O)N[C@@H]2CCN3CCCC[C@@H]23)CCS1(=O)=O	ZINC000329404502	416168336	/nfs/dbraw/zinc/16/83/36/416168336.db2.gz	CJWVBYGMKPQAPP-UPJWGTAASA-N	0	3	315.439	0.646	10	30		DCEEHN
CN1CC[C@@H]2CCN(C(=O)N[C@@H]3CC(=O)N(C4CC4)C3)[C@@H]2C1	ZINC000329286614	416161118	/nfs/dbraw/zinc/16/11/18/416161118.db2.gz	OUQPPLORPIPNMC-YRGRVCCFSA-N	0	3	306.410	0.690	10	30		DCEEHN
C[C@@H]1C[C@H](N(C)C(=O)NCCN2CCNC(=O)C2)CCN1C	ZINC000329283146	416161955	/nfs/dbraw/zinc/16/19/55/416161955.db2.gz	FOVPMFCQXRQOPT-CHWSQXEVSA-N	0	3	311.430	0.587	10	30		DCEEHN
C[C@@H]1CN(CCC(=O)Nc2sccc2C#N)CCN1CCO	ZINC000187707061	416262169	/nfs/dbraw/zinc/26/21/69/416262169.db2.gz	ABUNEDKVRCSULU-GFCCVEGCSA-N	0	3	322.434	0.947	10	30		DCEEHN
CN(Cc1cccnc1)C[C@H]1CCN(CC(=O)NCC#N)C1	ZINC000195289698	416325852	/nfs/dbraw/zinc/32/58/52/416325852.db2.gz	XVJOACDILVDPFE-OAHLLOKOSA-N	0	3	301.394	0.475	10	30		DCEEHN
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CN(CCN(C)C)C(=O)[C@@H]1C	ZINC000616478561	417059023	/nfs/dbraw/zinc/05/90/23/417059023.db2.gz	WEMLKESNROVABD-GXTWGEPZSA-N	0	3	324.425	0.036	10	30		DCEEHN
CCN1CCN(C[C@H](C)CNC(=O)c2ccc(C#N)n2C)CC1	ZINC000448978746	417113974	/nfs/dbraw/zinc/11/39/74/417113974.db2.gz	YJTQPUFMBRRLJT-CQSZACIVSA-N	0	3	317.437	0.900	10	30		DCEEHN
C=CCn1cc(C(=O)N2CCC(N3CCCOCC3)CC2)nn1	ZINC000627742141	417495744	/nfs/dbraw/zinc/49/57/44/417495744.db2.gz	KNPPEKUCHRCCMS-UHFFFAOYSA-N	0	3	319.409	0.791	10	30		DCEEHN
CCN1CCC[C@H](NC(=O)CN(C)Cc2nnc(C)n2C)C1	ZINC000329892480	336092834	/nfs/dbraw/zinc/09/28/34/336092834.db2.gz	JBMFSARHOBBFSV-ZDUSSCGKSA-N	0	3	308.430	0.996	10	30		DCEEHN
C[C@@H](Oc1ccccc1C#N)C(=O)NC[C@@](C)(O)CN(C)C	ZINC000153055592	533963916	/nfs/dbraw/zinc/96/39/16/533963916.db2.gz	BXFAREBSYZSGOP-MLGOLLRUSA-N	0	3	305.378	0.754	10	30		DCEEHN
C=CCNC(=O)[C@@H](C)N1CCCC[C@@H](N2CCN(C)CC2)C1	ZINC000245421591	526624005	/nfs/dbraw/zinc/62/40/05/526624005.db2.gz	IARADPIFXHUMRB-HZPDHXFCSA-N	0	3	308.470	0.779	10	30		DCEEHN
N#C[C@@H]1CN(C(=O)N[C@H]2CCN(C3CC3)C2)CCN1C1CC1	ZINC000734286120	666866659	/nfs/dbraw/zinc/86/66/59/666866659.db2.gz	ZOSTUYVWSUNUPW-SWLSCSKDSA-N	0	3	303.410	0.605	10	30		DCEEHN
[NH2+]=C(NCC[N-]S(=O)(=O)c1ccc(F)cc1F)NC1CC1	ZINC000262788295	238180860	/nfs/dbraw/zinc/18/08/60/238180860.db2.gz	NBWJTWNZMPEUSH-UHFFFAOYSA-N	0	3	318.349	0.310	10	30		DCEEHN
CN(C)C[C@@H]1CN(C(=O)C(=O)Nc2cccc(C#N)c2)CCO1	ZINC000177674773	396180841	/nfs/dbraw/zinc/18/08/41/396180841.db2.gz	OFIIEINNWMHNRX-CQSZACIVSA-N	0	3	316.361	0.286	10	30		DCEEHN
N#Cc1cccc(OCCN2CC[C@](O)(Cn3ccnn3)C2)c1	ZINC000585803688	396659252	/nfs/dbraw/zinc/65/92/52/396659252.db2.gz	WNBODCAXZFUMOF-MRXNPFEDSA-N	0	3	313.361	0.666	10	30		DCEEHN
C[C@H](CN1CCCC1=O)NC(=O)N1CC[C@@H]2CCN(C)C[C@H]21	ZINC000329531439	396845826	/nfs/dbraw/zinc/84/58/26/396845826.db2.gz	JIOWHNIYXBLUPH-HZSPNIEDSA-N	0	3	308.426	0.937	10	30		DCEEHN
CNC(=O)C[C@@]1(O)CCCN(CCOc2cccc(C#N)c2)C1	ZINC000591644336	396958770	/nfs/dbraw/zinc/95/87/70/396958770.db2.gz	CQMQAICTVCQVJV-KRWDZBQOSA-N	0	3	317.389	0.900	10	30		DCEEHN
CS[C@H]1CN(S(=O)(=O)CCC#N)C[C@@H]1N1CCCC1	ZINC000408461298	397357487	/nfs/dbraw/zinc/35/74/87/397357487.db2.gz	UVJGJEGCKYZSLM-RYUDHWBXSA-N	0	3	303.453	0.741	10	30		DCEEHN
C=CCN1CCC(NC(=O)NC[C@H]2CCCCN2CCO)CC1	ZINC000458334004	397429420	/nfs/dbraw/zinc/42/94/20/397429420.db2.gz	MDUATNPNMOZXLQ-MRXNPFEDSA-N	0	3	324.469	0.783	10	30		DCEEHN
C=CCN1CCC(NC(=O)C(=O)N2CCO[C@@H](C3CC3)C2)CC1	ZINC000343737629	415705769	/nfs/dbraw/zinc/70/57/69/415705769.db2.gz	JZFWMBFKHNOCEX-OAHLLOKOSA-N	0	3	321.421	0.390	10	30		DCEEHN
C=C(C)CN1CCC(NC(=O)C(=O)NCC[C@@H]2CCOC2)CC1	ZINC000343880884	415766917	/nfs/dbraw/zinc/76/69/17/415766917.db2.gz	BWPZHKUNWLRMEU-CQSZACIVSA-N	0	3	323.437	0.686	10	30		DCEEHN
C=CCNC(=O)CN1CCN(CCCn2ccnc2C)CC1	ZINC000127275713	415886184	/nfs/dbraw/zinc/88/61/84/415886184.db2.gz	DHVYZTVFIVSHAL-UHFFFAOYSA-N	0	3	305.426	0.501	10	30		DCEEHN
[O-]C(=[NH+][C@H]1COC[C@H]1n1ccnn1)N1CCN(C2CCC2)CC1	ZINC000329375086	416167266	/nfs/dbraw/zinc/16/72/66/416167266.db2.gz	KPWKUCDRNJYFSM-UONOGXRCSA-N	0	3	320.397	0.302	10	30		DCEEHN
O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CCN(C2CCC2)CC1	ZINC000329375086	416167270	/nfs/dbraw/zinc/16/72/70/416167270.db2.gz	KPWKUCDRNJYFSM-UONOGXRCSA-N	0	3	320.397	0.302	10	30		DCEEHN
[O-]C(N[C@@H]1CCc2nc[nH]c2C1)=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329598658	416179637	/nfs/dbraw/zinc/17/96/37/416179637.db2.gz	JKKVSZHFJLBJLD-JIMOISOXSA-N	0	3	317.353	0.002	10	30		DCEEHN
[O-]C(N[C@@H]1CCc2[nH]cnc2C1)=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329598658	416179639	/nfs/dbraw/zinc/17/96/39/416179639.db2.gz	JKKVSZHFJLBJLD-JIMOISOXSA-N	0	3	317.353	0.002	10	30		DCEEHN
CNC(=O)[C@H](NC[C@H](O)COc1ccc(C#N)cc1)C(C)C	ZINC000183675493	416248251	/nfs/dbraw/zinc/24/82/51/416248251.db2.gz	AUAZQALNHZWJRA-DZGCQCFKSA-N	0	3	305.378	0.658	10	30		DCEEHN
C=CCNC(=O)CNC(=O)NC[C@H]1CCN1C1CCCCC1	ZINC000623862429	416908087	/nfs/dbraw/zinc/90/80/87/416908087.db2.gz	TYCVAETVBCQUOG-CQSZACIVSA-N	0	3	308.426	0.995	10	30		DCEEHN
C[C@@H]1C[C@@H](NC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)CN1C1CC1	ZINC000371886310	416925708	/nfs/dbraw/zinc/92/57/08/416925708.db2.gz	RUYJXPGWYVANSU-IOASZLSFSA-N	0	3	317.437	0.993	10	30		DCEEHN
CCN(CCNC(=O)N1CCN(C2CC2)[C@H](C#N)C1)C1CC1	ZINC000369217898	276126307	/nfs/dbraw/zinc/12/63/07/276126307.db2.gz	DEVINWIYCKPVQC-OAHLLOKOSA-N	0	3	305.426	0.852	10	30		DCEEHN
C=C[C@](C)(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCN(C)C	ZINC000355344621	276927378	/nfs/dbraw/zinc/92/73/78/276927378.db2.gz	HTIUFFSNSQYDAH-BBRMVZONSA-N	0	3	313.442	0.522	10	30		DCEEHN
CCN(C[C@H](C)C#N)S(=O)(=O)N1C[C@@H]2CCCN2C[C@H]1C	ZINC000363624665	279225482	/nfs/dbraw/zinc/22/54/82/279225482.db2.gz	JRJJYQRKDOMPRB-MCIONIFRSA-N	0	3	314.455	0.881	10	30		DCEEHN
N#C[C@@H]1CN(C(=O)NC2CCN(C3CC3)CC2)CCN1C1CC1	ZINC000363520375	303161013	/nfs/dbraw/zinc/16/10/13/303161013.db2.gz	QOFUXBSYNSWXAD-MRXNPFEDSA-N	0	3	317.437	0.995	10	30		DCEEHN
C[C@](C#N)(NC(=O)CN[C@H]1CCC(=O)N[C@@H]1C1CC1)C1CC1	ZINC000332760249	337396288	/nfs/dbraw/zinc/39/62/88/337396288.db2.gz	YZQNUNXHLLSPKA-APHBMKBZSA-N	0	3	304.394	0.442	10	30		DCEEHN
C#CCNC(=O)[C@@H](C)N1CC[C@@H](CN(C)Cc2cccnc2)C1	ZINC000248648092	341382683	/nfs/dbraw/zinc/38/26/83/341382683.db2.gz	JHRALWATGUCYNM-WBVHZDCISA-N	0	3	314.433	0.973	10	30		DCEEHN
C=CCN1CCC(NC(=O)NC[C@]2(CCO)CCOC2)CC1	ZINC000177622590	526434888	/nfs/dbraw/zinc/43/48/88/526434888.db2.gz	YDZUZTXUTXKQGS-INIZCTEOSA-N	0	3	311.426	0.725	10	30		DCEEHN
N#Cc1ccc(C(=O)NCC(=O)N2CCN3CCC[C@@H]3C2)cc1	ZINC000171117183	396107275	/nfs/dbraw/zinc/10/72/75/396107275.db2.gz	BEGKLXZDKDKOCB-OAHLLOKOSA-N	0	3	312.373	0.595	10	30		DCEEHN
COC[C@](C)(CCO)NC[C@H](O)COc1ccc(C#N)cc1	ZINC000079921008	396272317	/nfs/dbraw/zinc/27/23/17/396272317.db2.gz	FSNFENAMYYXQPU-HOCLYGCPSA-N	0	3	308.378	0.675	10	30		DCEEHN
N#Cc1ccc([C@H](O)CN2CC[C@H](N3CCOCC3)C2)cc1	ZINC000170812255	158377079	/nfs/dbraw/zinc/37/70/79/158377079.db2.gz	RIADLMMFRRUACN-DLBZAZTESA-N	0	3	301.390	0.998	10	30		DCEEHN
C=CCN1CCC(NC(=O)C(=O)NCC[C@@H]2CCOC2)CC1	ZINC000343769169	415719785	/nfs/dbraw/zinc/71/97/85/415719785.db2.gz	SJMVQWUNBGYMGB-CYBMUJFWSA-N	0	3	309.410	0.296	10	30		DCEEHN
C=CCN1CCC(NC(=O)C(=O)N2CCC([C@H](C)O)CC2)CC1	ZINC000343734224	415703195	/nfs/dbraw/zinc/70/31/95/415703195.db2.gz	YRAIAAMPPXEPHC-ZDUSSCGKSA-N	0	3	323.437	0.372	10	30		DCEEHN
C#CCC(CC#C)C(=O)N1CCN(C(=O)CN(CC)CC)CC1	ZINC000289307903	415704359	/nfs/dbraw/zinc/70/43/59/415704359.db2.gz	ZUQVCDOCWOILHQ-UHFFFAOYSA-N	0	3	317.433	0.662	10	30		DCEEHN
C=C(C)C[C@H](NC(C)=O)C(=O)NC[C@@H](O)CN1CCCCC1	ZINC000612659466	416670998	/nfs/dbraw/zinc/67/09/98/416670998.db2.gz	PCBPFLSBPGHUBP-CABCVRRESA-N	0	3	311.426	0.420	10	30		DCEEHN
C=C(C)CN1CCC(NC(=O)NC[C@H](C)S(N)(=O)=O)CC1	ZINC000443428569	416758507	/nfs/dbraw/zinc/75/85/07/416758507.db2.gz	PIIVIUSCDDHBPB-NSHDSACASA-N	0	3	318.443	0.003	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)NCCN1CCN(C)C(C)(C)C1	ZINC000575041574	417500729	/nfs/dbraw/zinc/50/07/29/417500729.db2.gz	QJKYESNKPXZFAO-GJZGRUSLSA-N	0	3	324.469	0.903	10	30		DCEEHN
CN(C)C[C@@H]1CN(CC(=O)NC2(C#N)CCCCC2)CCO1	ZINC000105927121	335084683	/nfs/dbraw/zinc/08/46/83/335084683.db2.gz	VFLCYRLBLCBUTP-CQSZACIVSA-N	0	3	308.426	0.591	10	30		DCEEHN
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CN(C)C(=O)CCN1CCC(Nc2ccncc2C#N)CC1	ZINC000547824867	288082796	/nfs/dbraw/zinc/08/27/96/288082796.db2.gz	GPDQHAPKSUREQP-UHFFFAOYSA-N	0	3	301.394	0.730	10	30		DCEEHN
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[O-]C(=[NH+][C@H]1COC[C@H]1n1ccnn1)N1CCN2CCCC[C@@H]2C1	ZINC000329393334	416167240	/nfs/dbraw/zinc/16/72/40/416167240.db2.gz	UQPBEDYPHKMUJD-HZSPNIEDSA-N	0	3	320.397	0.302	10	30		DCEEHN
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C[C@@H]1C[C@@H](NC([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CN1C1CC1	ZINC000329099620	416150296	/nfs/dbraw/zinc/15/02/96/416150296.db2.gz	ZELYWSHTMFVOMA-MHDGFBEUSA-N	0	3	320.397	0.347	10	30		DCEEHN
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C=C(C)C[C@H](NC(=O)c1ccn(CCN(C)C)n1)C(=O)OC	ZINC000601786617	397244341	/nfs/dbraw/zinc/24/43/41/397244341.db2.gz	YVDRKPUHOQJIQN-ZDUSSCGKSA-N	0	3	308.382	0.682	10	30		DCEEHN
C=CCCn1cc(C(=O)N2CCC[C@](O)(CN(C)C)C2)nn1	ZINC000614069932	397374697	/nfs/dbraw/zinc/37/46/97/397374697.db2.gz	CCERXHODKNNHGK-HNNXBMFYSA-N	0	3	307.398	0.383	10	30		DCEEHN
C=CCCn1cc(C(=O)N2CCC[C@@](O)(CN(C)C)C2)nn1	ZINC000614069933	397374898	/nfs/dbraw/zinc/37/48/98/397374898.db2.gz	CCERXHODKNNHGK-OAHLLOKOSA-N	0	3	307.398	0.383	10	30		DCEEHN
C=CCn1cc(CNC(=O)NC[C@@H]2CCCN2CCOC)nn1	ZINC000425457150	397405961	/nfs/dbraw/zinc/40/59/61/397405961.db2.gz	YBTVWBNJRSIALS-AWEZNQCLSA-N	0	3	322.413	0.374	10	30		DCEEHN
C=CCNC(=O)NC(=O)[C@@H](C)N1CCC[C@@H](n2ccnn2)CC1	ZINC000602886713	397512444	/nfs/dbraw/zinc/51/24/44/397512444.db2.gz	CQCSLGIDNPTBAO-CHWSQXEVSA-N	0	3	320.397	0.705	10	30		DCEEHN
C#CCN1CCC(C(=O)N2CCN(CCOCC)[C@H](C)C2)CC1	ZINC000117275870	415731408	/nfs/dbraw/zinc/73/14/08/415731408.db2.gz	PSYNCVGJTFUJSD-MRXNPFEDSA-N	0	3	321.465	0.901	10	30		DCEEHN
CO[C@@H]1C[C@@H](CO)N(C(=O)NC[C@]2(N(C)C)CCSC2)C1	ZINC000329088841	416149443	/nfs/dbraw/zinc/14/94/43/416149443.db2.gz	VSZDYKIRFOMEFK-OUCADQQQSA-N	0	3	317.455	0.419	10	30		DCEEHN
C=CCNC(=O)NC(=O)[C@H](C)N1CCC(c2ccn[nH]2)CC1	ZINC000195507671	416326666	/nfs/dbraw/zinc/32/66/66/416326666.db2.gz	IPSXPBTZEDACMM-NSHDSACASA-N	0	3	305.382	0.989	10	30		DCEEHN
C[C@@H]1CN(C2CC2)C[C@H]1NC(=O)N1CCN(C2CC2)[C@H](C#N)C1	ZINC000365945412	416613380	/nfs/dbraw/zinc/61/33/80/416613380.db2.gz	HWGQQKIBIQOVGQ-DAXOMENPSA-N	0	3	317.437	0.851	10	30		DCEEHN
Cc1cccc(NC(=O)C(=O)NCCNc2ccncc2)c1C#N	ZINC000441985280	416684481	/nfs/dbraw/zinc/68/44/81/416684481.db2.gz	DXSCBYVREJVCTE-UHFFFAOYSA-N	0	3	323.356	0.850	10	30		DCEEHN
CNC(=O)[C@@H](NC[C@H](O)COc1ccc(C#N)cc1)C(C)C	ZINC000183675478	261116187	/nfs/dbraw/zinc/11/61/87/261116187.db2.gz	AUAZQALNHZWJRA-ZFWWWQNUSA-N	0	3	305.378	0.658	10	30		DCEEHN
Cc1ccc(C#N)cc1NC(=O)C(=O)N1CC[C@@H](N(C)C)C1	ZINC000170844078	525995703	/nfs/dbraw/zinc/99/57/03/525995703.db2.gz	PWPIHMCQFVDEPH-CYBMUJFWSA-N	0	3	300.362	0.968	10	30		DCEEHN
C=CCN1CCC(NC(=O)N2CCN3CCOC[C@@H]3C2)CC1	ZINC000363996570	526428584	/nfs/dbraw/zinc/42/85/84/526428584.db2.gz	ILFHGPUDGCQLJP-HNNXBMFYSA-N	0	3	308.426	0.363	10	30		DCEEHN
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C=C(Br)CNC(=O)N1CCO[C@H](CN(C)C)C1	ZINC000117039763	671153006	/nfs/dbraw/zinc/15/30/06/671153006.db2.gz	PRBOGECAWVSAQH-SNVBAGLBSA-N	0	3	306.204	0.867	10	30		DCEEHN
C[C@@H](CNC(=O)c1cc(C#N)cn1C)CN1CCN(C)CC1	ZINC000081758484	192320859	/nfs/dbraw/zinc/32/08/59/192320859.db2.gz	XWLNUYUDGRLFDC-ZDUSSCGKSA-N	0	3	303.410	0.510	10	30		DCEEHN
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C[C@@H](O)CN1CCC(CN(C)S(=O)(=O)CCCC#N)CC1	ZINC000161461373	533664105	/nfs/dbraw/zinc/66/41/05/533664105.db2.gz	KBBVFVWCDBFQLS-CYBMUJFWSA-N	0	3	317.455	0.645	10	30		DCEEHN
CN(C)C[C@H]1CN(CC(=O)Nc2sccc2C#N)CCO1	ZINC000155325843	396049355	/nfs/dbraw/zinc/04/93/55/396049355.db2.gz	MYLRVYZQZULDSY-LBPRGKRZSA-N	0	3	308.407	0.821	10	30		DCEEHN
C=CC[C@H]1CCN(CC(=O)N2CCN(CC(=O)N(C)C)CC2)C1	ZINC000625705175	396982385	/nfs/dbraw/zinc/98/23/85/396982385.db2.gz	YIENQVYHYGJLOO-HNNXBMFYSA-N	0	3	322.453	0.117	10	30		DCEEHN
C=C(C)C[C@H](NC(C)=O)C(=O)N1C[C@@H](SC)[C@@H](N(C)C)C1	ZINC000597444442	396974464	/nfs/dbraw/zinc/97/44/64/396974464.db2.gz	ANBXFRXXPHZUSR-MELADBBJSA-N	0	3	313.467	0.961	10	30		DCEEHN
C=C(C)C[C@H](NC(C)=O)C(=O)NC1CCN([C@@H]2CCOC2)CC1	ZINC000612389314	397041951	/nfs/dbraw/zinc/04/19/51/397041951.db2.gz	QQKWTQHNDZZXHW-CVEARBPZSA-N	0	3	323.437	0.827	10	30		DCEEHN
C=C(C)C[C@@H](NC(=O)c1cnn(CCN(C)C)c1)C(=O)OC	ZINC000601786741	397244562	/nfs/dbraw/zinc/24/45/62/397244562.db2.gz	ZHFWSKKZWXOUKR-CYBMUJFWSA-N	0	3	308.382	0.682	10	30		DCEEHN
C=CCN1CCC(Nc2ccc(C(=O)NCCO)nn2)CC1	ZINC000488397237	412273716	/nfs/dbraw/zinc/27/37/16/412273716.db2.gz	YZTOVMMWIBPHCW-UHFFFAOYSA-N	0	3	305.382	0.261	10	30		DCEEHN
C#CCC(CC#C)C(=O)NCCCN1CCC[C@H]1C(=O)N(C)C	ZINC000287476335	415670682	/nfs/dbraw/zinc/67/06/82/415670682.db2.gz	RQVFDKHABFYHPZ-INIZCTEOSA-N	0	3	317.433	0.708	10	30		DCEEHN
C=C(C)CN1CCC(NC(=O)C(=O)NCc2ccnn2C)CC1	ZINC000340482768	416189316	/nfs/dbraw/zinc/18/93/16/416189316.db2.gz	GHCGPCHSTZGLHD-UHFFFAOYSA-N	0	3	319.409	0.193	10	30		DCEEHN
C[C@H](C(=O)N(C)[C@@H](C)C1CCN(C)CC1)n1cnc(C#N)n1	ZINC000360251036	416381924	/nfs/dbraw/zinc/38/19/24/416381924.db2.gz	KTQOMWJVDIQPLZ-NWDGAFQWSA-N	0	3	304.398	0.899	10	30		DCEEHN
C=CCOc1ccccc1CNC[C@H](O)CN1CCN(C)CC1	ZINC000569837527	417302858	/nfs/dbraw/zinc/30/28/58/417302858.db2.gz	SQFIFUBZBSUMBY-KRWDZBQOSA-N	0	3	319.449	0.949	10	30		DCEEHN
C=CCCCN(C)C(=O)C(=O)NCCCCN1CCN(C)CC1	ZINC000575941422	417566074	/nfs/dbraw/zinc/56/60/74/417566074.db2.gz	XGOIQVDGXICGJN-UHFFFAOYSA-N	0	3	324.469	0.555	10	30		DCEEHN
C[C@H](CNC(=O)N1CCN(C2CC2)[C@H](C#N)C1)N(C)C1CC1	ZINC000363405835	279330506	/nfs/dbraw/zinc/33/05/06/279330506.db2.gz	IWGWWBWWSXDOSV-IUODEOHRSA-N	0	3	305.426	0.851	10	30		DCEEHN
CN(C)C(=O)[C@H]1CCCN1CCCNc1ccncc1C#N	ZINC000548480169	288147356	/nfs/dbraw/zinc/14/73/56/288147356.db2.gz	GBDZVGIADQBFNI-OAHLLOKOSA-N	0	3	301.394	0.730	10	30		DCEEHN
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N(C)[C@H]1CCN(C)[C@@H](C)C1	ZINC000425910973	338018860	/nfs/dbraw/zinc/01/88/60/338018860.db2.gz	ZMUQZWWBEIFGAU-AJNGGQMLSA-N	0	3	323.437	0.635	10	30		DCEEHN
C=CCN1CCC(NC(=O)N[C@@H]2CCC[C@H](C(N)=O)C2)CC1	ZINC000172584910	526436787	/nfs/dbraw/zinc/43/67/87/526436787.db2.gz	PFMHDYXIBFCICF-GXTWGEPZSA-N	0	3	308.426	0.980	10	30		DCEEHN
C=CCN1CC[C@H](N2CCC[C@H](C(=O)N3CCOCC3)C2)C1=O	ZINC000369206776	526507984	/nfs/dbraw/zinc/50/79/84/526507984.db2.gz	WNECTEVYAVAZCZ-GJZGRUSLSA-N	0	3	321.421	0.344	10	30		DCEEHN
C#CCNC(=O)CN1CCCN(C(=O)[C@H](CCC)N(C)C)CC1	ZINC000162020990	526994484	/nfs/dbraw/zinc/99/44/84/526994484.db2.gz	STFFEZSEJPWNLA-HNNXBMFYSA-N	0	3	322.453	0.000	10	30		DCEEHN
C=CCn1cc(C(=O)N2CCOC[C@@H]2[C@H]2CCCN2C)nn1	ZINC000615274838	546317015	/nfs/dbraw/zinc/31/70/15/546317015.db2.gz	KLHPXAJLRDITNO-ZIAGYGMSSA-N	0	3	305.382	0.399	10	30		DCEEHN
C=CC[N-]S(=O)(=O)c1cc(C(=O)NCCC[NH3+])ccc1F	ZINC000237794176	658762220	/nfs/dbraw/zinc/76/22/20/658762220.db2.gz	SDALOMXHIYUUGZ-UHFFFAOYSA-N	0	3	315.370	0.369	10	30		DCEEHN
Cc1cccc(NC(=O)C(=O)N2CC[C@@H](N(C)C)C2)c1C#N	ZINC000174007013	198280517	/nfs/dbraw/zinc/28/05/17/198280517.db2.gz	NKKDCSFVLQRGMF-GFCCVEGCSA-N	0	3	300.362	0.968	10	30		DCEEHN
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CC#CCCNC(=O)C(=O)Nc1ccc2c(c1)OCCNC2	ZINC000626817818	397248310	/nfs/dbraw/zinc/24/83/10/397248310.db2.gz	OIUMNLVIQUODHP-UHFFFAOYSA-N	0	3	301.346	0.637	10	30		DCEEHN
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CN1CCC[C@H]1CNC(=O)N1CCN(CC(F)(F)F)C(=O)C1	ZINC000329231854	416158648	/nfs/dbraw/zinc/15/86/48/416158648.db2.gz	KXLRRHMPHWOUMK-JTQLQIEISA-N	0	3	322.331	0.701	10	30		DCEEHN
C#CCN1CCC(C(=O)N2CCN(C[C@H](C)O)[C@@H](CC)C2)CC1	ZINC000246843321	416332316	/nfs/dbraw/zinc/33/23/16/416332316.db2.gz	MNILAHPZZZJRLM-RDJZCZTQSA-N	0	3	321.465	0.635	10	30		DCEEHN
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CCOC(=O)[C@@H]1CN(CCC(=O)N(C)CCC#N)CC12COC2	ZINC000451145791	417306211	/nfs/dbraw/zinc/30/62/11/417306211.db2.gz	ZGLFLFZUWWHDBC-ZDUSSCGKSA-N	0	3	323.393	0.260	10	30		DCEEHN
C=C(C)CN1CCC(NC(=O)[C@@H](O)Cc2cnn(C)c2)CC1	ZINC000330976854	334827547	/nfs/dbraw/zinc/82/75/47/334827547.db2.gz	VXQLQTYFFQYKJV-HNNXBMFYSA-N	0	3	306.410	0.480	10	30		DCEEHN
CCN1CCC(NC(=O)CN2CCO[C@]3(CCOC3)C2)CC1	ZINC000329887055	336092461	/nfs/dbraw/zinc/09/24/61/336092461.db2.gz	WYKHDWSIUUCNHF-MRXNPFEDSA-N	0	3	311.426	0.919	10	30		DCEEHN
C[C@@H](CNC(=O)c1cnn2ccncc12)CN1CCN(C)CC1	ZINC000330041203	336108666	/nfs/dbraw/zinc/10/86/66/336108666.db2.gz	BODIHCXWVVGPQB-ZDUSSCGKSA-N	0	3	316.409	0.917	10	30		DCEEHN
C[C@H]1CN(CCC(=O)Nc2ccccc2C#N)CCN1CCO	ZINC000187657420	533926262	/nfs/dbraw/zinc/92/62/62/533926262.db2.gz	AQRDLMVSTSMQOU-AWEZNQCLSA-N	0	3	316.405	0.885	10	30		DCEEHN
CS[C@@H]1CN(S(=O)(=O)CCC#N)C[C@@H]1N1CCCC1	ZINC000408461297	534012700	/nfs/dbraw/zinc/01/27/00/534012700.db2.gz	UVJGJEGCKYZSLM-NWDGAFQWSA-N	0	3	303.453	0.741	10	30		DCEEHN
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C=CCN(CC=C)C(=O)CN1C[C@H]2COCC[C@@]2(C(=O)OC)C1	ZINC000373593998	527614192	/nfs/dbraw/zinc/61/41/92/527614192.db2.gz	NIOOBSFMNRHLCQ-WMLDXEAASA-N	0	3	322.405	0.699	10	30		DCEEHN
Cc1nccn1C[C@H]1CCCN1C(=O)NCc1cnnn1C	ZINC000329717239	659396808	/nfs/dbraw/zinc/39/68/08/659396808.db2.gz	XIWVNMHCNAUYJT-GFCCVEGCSA-N	0	3	303.370	0.899	10	30		DCEEHN
C#CCNC(=O)CN[C@]1(CO)CCCN(Cc2ccccc2)C1	ZINC000733999607	666834705	/nfs/dbraw/zinc/83/47/05/666834705.db2.gz	JUWNJGDXCILWQB-GOSISDBHSA-N	0	3	315.417	0.353	10	30		DCEEHN
C#Cc1cccc(NC(=O)CNC(=O)NC[C@@H]2CCCN2C)c1	ZINC000139763396	395955397	/nfs/dbraw/zinc/95/53/97/395955397.db2.gz	SNGQRZMYSWHVTK-HNNXBMFYSA-N	0	3	314.389	1.000	10	30		DCEEHN
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Cc1cc(C#N)nc(N2CCN([C@H]3CCCN(C)C3)CC2)n1	ZINC000376170181	396886880	/nfs/dbraw/zinc/88/68/80/396886880.db2.gz	BMMNZQUKVGLGAP-HNNXBMFYSA-N	0	3	300.410	0.873	10	30		DCEEHN
C=CCSCCNC(=O)C(=O)N(CC)[C@@H]1CCN(CC)C1	ZINC000597218208	396916604	/nfs/dbraw/zinc/91/66/04/396916604.db2.gz	MCJJCFCBYITECP-CYBMUJFWSA-N	0	3	313.467	0.965	10	30		DCEEHN
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C[C@H](C(=O)NC[C@H]1CCCCN1C1CC1)n1cnc(C#N)n1	ZINC000619617292	397160536	/nfs/dbraw/zinc/16/05/36/397160536.db2.gz	RFFFJJUQPAJVIT-DGCLKSJQSA-N	0	3	302.382	0.844	10	30		DCEEHN
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@@](O)(CN(C)C)C1	ZINC000614071190	397376012	/nfs/dbraw/zinc/37/60/12/397376012.db2.gz	PBWAXXQATGVHHN-GOEBONIOSA-N	0	3	311.426	0.372	10	30		DCEEHN
CO[C@@H]1C[C@@H](CO)N(CC(=O)NC2CCN(C3CC3)CC2)C1	ZINC000329033181	416145022	/nfs/dbraw/zinc/14/50/22/416145022.db2.gz	QKDIWTRWTIERLB-LSDHHAIUSA-N	0	3	311.426	0.651	10	30		DCEEHN
C[C@H](CN1CCCC1=O)NC(=O)N1CC[C@@H]2CCN(C)C[C@@H]21	ZINC000329531440	416174015	/nfs/dbraw/zinc/17/40/15/416174015.db2.gz	JIOWHNIYXBLUPH-RDBSUJKOSA-N	0	3	308.426	0.937	10	30		DCEEHN
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CN(C)CCN1CCN(C(=O)Cc2cccc(C#N)c2)CC1	ZINC000530670271	417589778	/nfs/dbraw/zinc/58/97/78/417589778.db2.gz	LPHQYRFBWHHYCD-UHFFFAOYSA-N	0	3	300.406	0.807	10	30		DCEEHN
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CN1CCC[C@@H]1C(=O)N1CCN(Cc2ccc(C#N)o2)CC1	ZINC000093821072	193313300	/nfs/dbraw/zinc/31/33/00/193313300.db2.gz	HVFQPNKTIBVAGA-OAHLLOKOSA-N	0	3	302.378	0.890	10	30		DCEEHN
CCN1CCN(CCCNC(=O)c2ccnc(C#N)c2)CC1	ZINC000192679545	396434453	/nfs/dbraw/zinc/43/44/53/396434453.db2.gz	LTSNRUSIFRUIJN-UHFFFAOYSA-N	0	3	301.394	0.711	10	30		DCEEHN
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C[C@@H](O)CN1CCN(C(=O)NC[C@H]2CCCCN2C2CC2)CC1	ZINC000329567817	287087345	/nfs/dbraw/zinc/08/73/45/287087345.db2.gz	TWIYSDOSYQUTDD-GDBMZVCRSA-N	0	3	324.469	0.916	10	30		DCEEHN
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