smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])nc2)cc1	ZINC000069738691	406762421	/nfs/dbraw/zinc/76/24/21/406762421.db2.gz	SMVGVKSYQQMHBR-UHFFFAOYSA-N	0	2	318.314	1.857	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2cccc(OC)c2)C(=O)N1C	ZINC000100865701	407308534	/nfs/dbraw/zinc/30/85/34/407308534.db2.gz	PDKJBPQQSOXFEE-AKCBPTIMSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1/S[C@@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1C	ZINC000100865701	407308536	/nfs/dbraw/zinc/30/85/36/407308536.db2.gz	PDKJBPQQSOXFEE-AKCBPTIMSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C	ZINC000013153503	181834939	/nfs/dbraw/zinc/83/49/39/181834939.db2.gz	NYXHPFHXLCHMOS-SUQMRRJOSA-N	0	2	319.386	1.777	50	30		DDEALN
C/N=C1\S[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C	ZINC000013153503	181834941	/nfs/dbraw/zinc/83/49/41/181834941.db2.gz	NYXHPFHXLCHMOS-SUQMRRJOSA-N	0	2	319.386	1.777	50	30		DDEALN
CCOc1ccc(NC(=O)CC2S/C(=N\C)N(C)C2=O)cc1	ZINC000001314560	406666019	/nfs/dbraw/zinc/66/60/19/406666019.db2.gz	AXDOGRGAWDHGIT-SUQMRRJOSA-N	0	2	321.402	1.974	50	30		DDEALN
CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\C)N(C)C2=O)cc1	ZINC000001314560	406666034	/nfs/dbraw/zinc/66/60/34/406666034.db2.gz	AXDOGRGAWDHGIT-SUQMRRJOSA-N	0	2	321.402	1.974	50	30		DDEALN
CCOC(=O)NC(=O)C(=NNc1cc(C)cc(C)c1)C(C)=O	ZINC000013140605	406860074	/nfs/dbraw/zinc/86/00/74/406860074.db2.gz	PQPXGLVKMAOAPR-QGOAFFKASA-N	0	2	305.334	1.933	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C	ZINC000013153504	406859813	/nfs/dbraw/zinc/85/98/13/406859813.db2.gz	NYXHPFHXLCHMOS-KXEGMRRWSA-N	0	2	319.386	1.777	50	30		DDEALN
C/N=C1\S[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C	ZINC000013153504	406859817	/nfs/dbraw/zinc/85/98/17/406859817.db2.gz	NYXHPFHXLCHMOS-KXEGMRRWSA-N	0	2	319.386	1.777	50	30		DDEALN
CCOC(=O)NC(=O)C(=NNc1ccc(F)cc1F)C(C)=O	ZINC000013395185	406861729	/nfs/dbraw/zinc/86/17/29/406861729.db2.gz	GSLVVRBEBZFAOE-WQRHYEAKSA-N	0	2	313.260	1.594	50	30		DDEALN
C#CCn1cc(CN(C)C(=O)c2ccc([N+](=O)[O-])cc2O)cn1	ZINC000097097760	353917400	/nfs/dbraw/zinc/91/74/00/353917400.db2.gz	SIEKSGRJACYQDZ-UHFFFAOYSA-N	0	2	314.301	1.402	50	30		DDEALN
C#CCOc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1	ZINC000003905020	181055034	/nfs/dbraw/zinc/05/50/34/181055034.db2.gz	HTRUZCKJPCGHQN-VOTSOKGWSA-N	0	2	313.269	1.566	50	30		DDEALN
C=CC[C@@]1(C(=O)[O-])CCCN(c2cc(NCCO)[nH+]cn2)C1	ZINC000091382185	193049163	/nfs/dbraw/zinc/04/91/63/193049163.db2.gz	PGJAIXFTZQRWJS-OAHLLOKOSA-N	0	2	306.366	1.128	50	30		DDEALN
C=CC[C@@]1(C(=O)[O-])CCCN(c2cc(NCCO)nc[nH+]2)C1	ZINC000091382185	193049165	/nfs/dbraw/zinc/04/91/65/193049165.db2.gz	PGJAIXFTZQRWJS-OAHLLOKOSA-N	0	2	306.366	1.128	50	30		DDEALN
CS(=O)(=O)Nc1c(C#N)cnn1-c1ccc2ccccc2n1	ZINC000012239263	406841233	/nfs/dbraw/zinc/84/12/33/406841233.db2.gz	WEQQFIPXDQHFLC-UHFFFAOYSA-N	0	2	313.342	1.664	50	30		DDEALN
COc1cc(C=CC(=O)c2c(O)cc(C)oc2=O)cc(OC)c1	ZINC000028911400	406919245	/nfs/dbraw/zinc/91/92/45/406919245.db2.gz	IFNMSQASYDHTHS-APHBUQMISA-N	0	2	316.309	1.932	50	30		DDEALN
C[C@@H](CC#N)OC(=O)c1ccc2c(c1)[nH]c(=S)n(C)c2=O	ZINC000113691492	418501087	/nfs/dbraw/zinc/50/10/87/418501087.db2.gz	XUDIGQGQKWSDDJ-QMMMGPOBSA-N	0	2	303.343	1.681	50	30		DDEALN
COc1cc(C=NNc2nc(C)cc(=O)[nH]2)cc([N+](=O)[O-])c1O	ZINC000032654957	521997199	/nfs/dbraw/zinc/99/71/99/521997199.db2.gz	JBHSXGPAMOENTD-MKMNVTDBSA-N	0	2	319.277	1.147	50	30		DDEALN
C#CCNC(=O)c1c(C)[nH]n(-c2cccc(C(F)(F)F)c2)c1=O	ZINC000128560379	407547920	/nfs/dbraw/zinc/54/79/20/407547920.db2.gz	FJEXNVWPTUVMRX-LBPRGKRZSA-N	0	2	323.274	1.794	50	30		DDEALN
Cc1cc(S(=O)(=O)Nc2ccc(C#N)cn2)ccc1[N+](=O)[O-]	ZINC000174002392	337383613	/nfs/dbraw/zinc/38/36/13/337383613.db2.gz	CHVDKFGMOPYPHJ-UHFFFAOYSA-N	0	2	318.314	1.971	50	30		DDEALN
Cc1ccc(S(=O)(=O)N=C(O)NN2C[C@@H]3CCC[C@H]3C2)cc1	ZINC000000523926	525483927	/nfs/dbraw/zinc/48/39/27/525483927.db2.gz	BOVGTQGAOIONJV-STQMWFEESA-N	0	2	323.418	1.834	50	30	world	DDEALN
COC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1	ZINC000005238261	181220674	/nfs/dbraw/zinc/22/06/74/181220674.db2.gz	VJXCAKHBMDQMKB-VIFPVBQESA-N	0	2	315.354	1.962	50	30		DDEALN
C#CC[NH+]1CCC(C(=O)NCc2cn3ccc(C)cc3[nH+]2)CC1	ZINC000058431573	184117805	/nfs/dbraw/zinc/11/78/05/184117805.db2.gz	SWNMEVVOTIQHDO-UHFFFAOYSA-N	0	2	310.401	1.604	50	30		DDEALN
Cc1ccc(S(=O)(=O)N=C(O)NN2CCCCCC2)cc1	ZINC000000057512	406617556	/nfs/dbraw/zinc/61/75/56/406617556.db2.gz	OUDSBRTVNLOZBN-UHFFFAOYSA-N	0	2	311.407	1.978	50	30	fda	DDEALN
COCC/N=C1/NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1	ZINC000007882736	406769427	/nfs/dbraw/zinc/76/94/27/406769427.db2.gz	JFFXIQNWXSQQLG-GFCCVEGCSA-N	0	2	321.402	1.558	50	30		DDEALN
COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1	ZINC000007882736	406769440	/nfs/dbraw/zinc/76/94/40/406769440.db2.gz	JFFXIQNWXSQQLG-GFCCVEGCSA-N	0	2	321.402	1.558	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C	ZINC000013471208	406863071	/nfs/dbraw/zinc/86/30/71/406863071.db2.gz	JIOBBHALQVZNCZ-IUDBQGPFSA-N	0	2	320.418	1.641	50	30		DDEALN
C/N=C1/S[C@H](CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C	ZINC000013471208	406863073	/nfs/dbraw/zinc/86/30/73/406863073.db2.gz	JIOBBHALQVZNCZ-IUDBQGPFSA-N	0	2	320.418	1.641	50	30		DDEALN
C/C(=N\NS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O	ZINC000101160202	407309199	/nfs/dbraw/zinc/30/91/99/407309199.db2.gz	YJQXWEFAFXLFGT-XNTDXEJSSA-N	0	2	322.342	1.356	50	30		DDEALN
CC(=NNS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O	ZINC000252639337	408806841	/nfs/dbraw/zinc/80/68/41/408806841.db2.gz	YJQXWEFAFXLFGT-UHFFFAOYSA-N	0	2	322.342	1.356	50	30		DDEALN
CC/N=C1\NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1	ZINC000007736109	520206632	/nfs/dbraw/zinc/20/66/32/520206632.db2.gz	UKPUDVJFEDHXIW-GFCCVEGCSA-N	0	2	305.403	1.343	50	30		DDEALN
O=[N+]([O-])c1ccc(O)c(/C=N/NS(=O)(=O)c2ccccc2)c1	ZINC000002903573	406704067	/nfs/dbraw/zinc/70/40/67/406704067.db2.gz	GAVLWAVBXANOLX-NTEUORMPSA-N	0	2	321.314	1.613	50	30		DDEALN
Cc1[n-]n(C[NH+]2CCCCC2)c(=O)c1N=Nc1cccc(O)c1	ZINC000013408168	406861291	/nfs/dbraw/zinc/86/12/91/406861291.db2.gz	BXBIXGYDLLECLL-SDXDJHTJSA-N	0	2	315.377	1.822	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccc(OC)cc2)C(=O)N1C	ZINC000013452632	406863383	/nfs/dbraw/zinc/86/33/83/406863383.db2.gz	WKRSXOWECODOSU-ICFTUWFRSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1C	ZINC000013452632	406863386	/nfs/dbraw/zinc/86/33/86/406863386.db2.gz	WKRSXOWECODOSU-ICFTUWFRSA-N	0	2	307.375	1.583	50	30		DDEALN
C=CCNC(=O)CCc1nnc(-c2cccc(OC)c2)[nH]c1=O	ZINC000034764617	406965501	/nfs/dbraw/zinc/96/55/01/406965501.db2.gz	SFBRIXIKAPGIRJ-UHFFFAOYSA-N	0	2	314.345	1.488	50	30		DDEALN
COc1cc(C=CC(=O)c2c(O)cc(C)oc2=O)cc(OC)c1	ZINC000028911403	406919606	/nfs/dbraw/zinc/91/96/06/406919606.db2.gz	IFNMSQASYDHTHS-DWTRPJMMSA-N	0	2	316.309	1.932	50	30		DDEALN
COC[C@@H](C)n1cc(C(=O)c2ccccc2O)cc(C#N)c1=O	ZINC000014139415	406871041	/nfs/dbraw/zinc/87/10/41/406871041.db2.gz	KFFSBNXMMOSBST-LLVKDONJSA-N	0	2	312.325	1.864	50	30		DDEALN
N#Cc1cc(Br)ccc1NCCCc1n[nH]c(=O)[nH]1	ZINC000096008490	407223467	/nfs/dbraw/zinc/22/34/67/407223467.db2.gz	URTUSOZEGPJTND-UHFFFAOYSA-N	0	2	322.166	1.777	50	30		DDEALN
COc1cc(C=CC(=O)c2c(O)cc(C)oc2=O)cc(OC)c1	ZINC000102970753	418495435	/nfs/dbraw/zinc/49/54/35/418495435.db2.gz	IFNMSQASYDHTHS-YIEVGGLXSA-N	0	2	316.309	1.932	50	30		DDEALN
CCCCNC(O)=NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000040116213	520554337	/nfs/dbraw/zinc/55/43/37/520554337.db2.gz	HKDBSWSTHGVUKU-UHFFFAOYSA-N	0	2	301.324	1.587	50	30		DDEALN
CO[C@@H]1[C@H](c2ccccc2)[C@@H](C#N)C(=O)N[C@@]1(O)c1ccccc1	ZINC000101357019	539178420	/nfs/dbraw/zinc/17/84/20/539178420.db2.gz	ZUVBQDBYJLRWPW-YWTNHNAXSA-N	0	2	322.364	1.900	50	30		DDEALN
Cc1ccc(S(=O)(=O)N=C(O)NCc2ccccn2)cc1	ZINC000000373079	406642988	/nfs/dbraw/zinc/64/29/88/406642988.db2.gz	IQUXUMNIOUMNJV-UHFFFAOYSA-N	0	2	305.359	1.783	50	30		DDEALN
O=C(Nc1nc(-c2ccccc2F)n[nH]1)[C@H]1CCS(=O)(=O)C1	ZINC000071890766	406862579	/nfs/dbraw/zinc/86/25/79/406862579.db2.gz	LBOFMAOXUZDWNK-QMMMGPOBSA-N	0	2	324.337	1.634	50	30		DDEALN
CCN(CC)c1ccc(C([O-])=C(C#N)C(=O)N2CCCC2)c[nH+]1	ZINC000102293974	418495149	/nfs/dbraw/zinc/49/51/49/418495149.db2.gz	ZGFNLDOAIZONQG-CQSZACIVSA-N	0	2	314.389	1.873	50	30		DDEALN
CC(C)c1nc(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)cs1	ZINC000043032197	183331201	/nfs/dbraw/zinc/33/12/01/183331201.db2.gz	TVXNMWXULJFFKK-UHFFFAOYSA-N	0	2	300.347	1.914	50	30		DDEALN
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1N=Cc1ccco1	ZINC000013684926	406865718	/nfs/dbraw/zinc/86/57/18/406865718.db2.gz	WVLGZNGQVRFJLX-QGMBQPNBSA-N	0	2	307.313	1.702	50	30		DDEALN
N#Cc1cc(Br)ccc1NCCc1n[nH]c(=O)[nH]1	ZINC000096008489	407223847	/nfs/dbraw/zinc/22/38/47/407223847.db2.gz	OKPYNVQGNSJUJI-UHFFFAOYSA-N	0	2	308.139	1.387	50	30		DDEALN
N#CCN1CCC(CNC(=O)c2cc(F)c(O)c(F)c2)CC1	ZINC000097140486	407281773	/nfs/dbraw/zinc/28/17/73/407281773.db2.gz	DZULBXSFCBXBPE-UHFFFAOYSA-N	0	2	309.316	1.636	50	30		DDEALN
CC(=O)N1NC(=N)C(=NNc2ccc(Br)cc2)C1=N	ZINC000005830664	181287548	/nfs/dbraw/zinc/28/75/48/181287548.db2.gz	IAHLLHUMWBKCEO-QNZUYYNSSA-N	0	2	323.154	1.538	50	30		DDEALN
C=CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(CCOC)c2=O	ZINC000002969735	257243019	/nfs/dbraw/zinc/24/30/19/257243019.db2.gz	RGAIYXUXNRDOLE-UHFFFAOYSA-N	0	2	319.386	1.247	50	30		DDEALN
CSc1nnc2n(/N=C/c3cc([N+](=O)[O-])ccc3O)cnn12	ZINC000038321424	406999869	/nfs/dbraw/zinc/99/98/69/406999869.db2.gz	DUSLORHKFKDLQB-LFYBBSHMSA-N	0	2	319.306	1.144	50	30		DDEALN
O=c1[nH]ncc(NN=Cc2ccc(O)c([N+](=O)[O-])c2)c1Cl	ZINC000085902806	407106900	/nfs/dbraw/zinc/10/69/00/407106900.db2.gz	WUVOGTSGMTVCGA-PQMHYQBVSA-N	0	2	309.669	1.483	50	30		DDEALN
Cc1nn(C)c(C)c1C=CC(=O)NS(=O)(=O)c1cnn(C)c1	ZINC000096404481	407260343	/nfs/dbraw/zinc/26/03/43/407260343.db2.gz	DGROGABUNXNMQV-WAYWQWQTSA-N	0	2	323.378	1.129	50	30		DDEALN
N#Cc1ccc(S(=O)(=O)Nc2nncs2)c(Cl)c1	ZINC000096004209	407222926	/nfs/dbraw/zinc/22/29/26/407222926.db2.gz	UQIZVYQRLVNUEA-UHFFFAOYSA-N	0	2	300.752	1.864	50	30		DDEALN
CCOC(=O)C(O)=C(C#N)c1nnc(-c2ccccc2)s1	ZINC000006784750	181387542	/nfs/dbraw/zinc/38/75/42/181387542.db2.gz	QQSZNEJLMWMGCV-JTQLQIEISA-N	0	2	301.327	1.944	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2cccc(OC)c2)C(=O)N1C	ZINC000013452610	406862685	/nfs/dbraw/zinc/86/26/85/406862685.db2.gz	PDKJBPQQSOXFEE-ICFTUWFRSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1\S[C@@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1C	ZINC000013452610	406862690	/nfs/dbraw/zinc/86/26/90/406862690.db2.gz	PDKJBPQQSOXFEE-ICFTUWFRSA-N	0	2	307.375	1.583	50	30		DDEALN
COc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1O	ZINC000003582090	181037022	/nfs/dbraw/zinc/03/70/22/181037022.db2.gz	MJFBBCSMLFBFJO-UJAVWCLSSA-N	0	2	302.282	1.629	50	30		DDEALN
CCN(CC)c1ccc(C([O-])=C(C#N)C(=O)N2CCCC2)c[nH+]1	ZINC000102293979	418495191	/nfs/dbraw/zinc/49/51/91/418495191.db2.gz	ZGFNLDOAIZONQG-AWEZNQCLSA-N	0	2	314.389	1.873	50	30		DDEALN
C[C@H](CC#N)OC(=O)c1ccc2c(c1)[nH]c(=S)n(C)c2=O	ZINC000113691493	418501245	/nfs/dbraw/zinc/50/12/45/418501245.db2.gz	XUDIGQGQKWSDDJ-MRVPVSSYSA-N	0	2	303.343	1.681	50	30		DDEALN
O=C1NC(=O)C(=NNc2ccc(Oc3ccccc3)cc2)C(=O)N1	ZINC000003072373	406710274	/nfs/dbraw/zinc/71/02/74/406710274.db2.gz	VKWPIFPGXZEOBX-UHFFFAOYSA-N	0	2	324.296	1.613	50	30		DDEALN
N#Cc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1	ZINC000009338370	406806811	/nfs/dbraw/zinc/80/68/11/406806811.db2.gz	CFSHMVOTRRQOCS-UHFFFAOYSA-N	0	2	315.310	1.794	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C	ZINC000102958570	407329511	/nfs/dbraw/zinc/32/95/11/407329511.db2.gz	ULDSGZCTGQDGQA-YAWLZAOSSA-N	0	2	322.346	1.483	50	30		DDEALN
C/N=C1\S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C	ZINC000102958570	407329514	/nfs/dbraw/zinc/32/95/14/407329514.db2.gz	ULDSGZCTGQDGQA-YAWLZAOSSA-N	0	2	322.346	1.483	50	30		DDEALN
Cn1nccc1CNC(=O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000002778365	406699270	/nfs/dbraw/zinc/69/92/70/406699270.db2.gz	BOVSPNXMLYKCJV-UHFFFAOYSA-N	0	2	307.169	1.869	50	30		DDEALN
C=CCCCS(=O)(=O)Nc1cn(-c2cccc(OC)c2)nn1	ZINC000585129675	771961836	/nfs/dbraw/zinc/96/18/36/771961836.db2.gz	RIEXGKBPBGKRBS-UHFFFAOYSA-N	0	2	322.390	1.984	50	30		DDEALN
COc1ccc(C=NC(=S)Nc2nnc(C)c(=O)[nH]2)cc1	ZINC000002597827	406689990	/nfs/dbraw/zinc/68/99/90/406689990.db2.gz	XURDANGVTCEZEC-VGOFMYFVSA-N	0	2	303.347	1.298	50	30		DDEALN
C/N=C1/S[C@@H](CC(=O)NCCc2ccccc2)C(=O)N1C	ZINC000105789563	407354535	/nfs/dbraw/zinc/35/45/35/407354535.db2.gz	XEXUDGUZYYTKJO-VVLLMFOMSA-N	0	2	305.403	1.295	50	30		DDEALN
O=C(C[C@@H]1S/C(=N\Cc2ccccc2)NC1=O)NC1CC1	ZINC000007715020	527143563	/nfs/dbraw/zinc/14/35/63/527143563.db2.gz	YLYHZGWQIFETDQ-LBPRGKRZSA-N	0	2	303.387	1.443	50	30		DDEALN
C=CCOc1ccc(Cc2c(O)n(C)c(=O)n(C)c2=O)cc1	ZINC000002503573	180928571	/nfs/dbraw/zinc/92/85/71/180928571.db2.gz	KUGGMRPNFSYHFZ-UHFFFAOYSA-N	0	2	302.330	1.461	50	30		DDEALN
CCOc1ccc(/N=C(\C)c2c(O)n(C)c(=O)n(C)c2=O)cc1	ZINC000101161160	407309211	/nfs/dbraw/zinc/30/92/11/407309211.db2.gz	YBPRNFPFQONYTF-LICLKQGHSA-N	0	2	317.345	1.329	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc3c(c2)OCCO3)c(=O)o1	ZINC000003581873	181036867	/nfs/dbraw/zinc/03/68/67/181036867.db2.gz	ZEVONAYHYJHSBU-WPTTZPOMSA-N	0	2	314.293	1.686	50	30		DDEALN
COc1ccccc1S(=O)(=O)Nc1cc(C)nn1CCC#N	ZINC000066247968	184398743	/nfs/dbraw/zinc/39/87/43/184398743.db2.gz	DJSONPVREJUMBX-UHFFFAOYSA-N	0	2	320.374	1.915	50	30		DDEALN
COc1ccccc1NC(=O)CC1S/C(=N\C2CC2)NC1=O	ZINC000012995501	406857098	/nfs/dbraw/zinc/85/70/98/406857098.db2.gz	GOPFSDKRKIWKAE-GFCCVEGCSA-N	0	2	319.386	1.774	50	30		DDEALN
COc1ccccc1NC(=O)C[C@H]1S/C(=N\C2CC2)NC1=O	ZINC000012995501	406857100	/nfs/dbraw/zinc/85/71/00/406857100.db2.gz	GOPFSDKRKIWKAE-GFCCVEGCSA-N	0	2	319.386	1.774	50	30		DDEALN
O=c1cc(N=Cc2coc3cc(O)ccc3c2=O)[nH]c(=S)[nH]1	ZINC000100750597	407308457	/nfs/dbraw/zinc/30/84/57/407308457.db2.gz	OIEBJHRKPSWWIL-PJQLUOCWSA-N	0	2	315.310	1.995	50	30		DDEALN
Cc1noc(C)c1S(=O)(=O)NC(=O)c1ccc2c(c1)CCO2	ZINC000048491228	418472708	/nfs/dbraw/zinc/47/27/08/418472708.db2.gz	DXSRVWAXXITIAF-UHFFFAOYSA-N	0	2	322.342	1.920	50	30		DDEALN
Cc1nn(C)c(C)c1S(=O)(=O)NC(=O)CCc1ccco1	ZINC000048534139	418473764	/nfs/dbraw/zinc/47/37/64/418473764.db2.gz	KBTLCKZXLHIIBU-UHFFFAOYSA-N	0	2	311.363	1.908	50	30		DDEALN
CCc1cnc(NS(=O)(=O)Cc2ccc(C#N)cc2)s1	ZINC000095988770	484017692	/nfs/dbraw/zinc/01/76/92/484017692.db2.gz	FDBUZGQWUQJQMS-UHFFFAOYSA-N	0	2	307.400	2.519	50	30		DDEALN
Cc1ccc(S(=O)(=O)N=C(O)NN2C[C@H]3CCC[C@@H]3C2)cc1	ZINC000000523925	406652976	/nfs/dbraw/zinc/65/29/76/406652976.db2.gz	BOVGTQGAOIONJV-CHWSQXEVSA-N	0	2	323.418	1.834	50	30	world	DDEALN
N#Cc1nc(NC(=O)c2cnn(-c3ccccc3)c2)[nH]c1C#N	ZINC000012544332	406846373	/nfs/dbraw/zinc/84/63/73/406846373.db2.gz	NFHYWLJMMNONJB-UHFFFAOYSA-N	0	2	303.285	1.591	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccc(F)cc2F)C(=O)N1C	ZINC000105789257	407354252	/nfs/dbraw/zinc/35/42/52/407354252.db2.gz	AAYQZRDMHOADPE-CDSOTZFASA-N	0	2	313.329	1.853	50	30		DDEALN
C/N=C1/S[C@@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1C	ZINC000105789257	407354253	/nfs/dbraw/zinc/35/42/53/407354253.db2.gz	AAYQZRDMHOADPE-CDSOTZFASA-N	0	2	313.329	1.853	50	30		DDEALN
COC(=O)c1ccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)cc1	ZINC000003047541	406711723	/nfs/dbraw/zinc/71/17/23/406711723.db2.gz	PQDNUHMAJFMSCH-SFQUDFHCSA-N	0	2	323.374	1.935	50	30		DDEALN
Cc1cc(C)nc(C(C#N)C(=O)CN2CCCCCC2=O)n1	ZINC000078442051	407028283	/nfs/dbraw/zinc/02/82/83/407028283.db2.gz	ASNASGZHEWUGAU-ZDUSSCGKSA-N	0	2	300.362	1.672	50	30		DDEALN
Cc1cc(C)nc([C@@H](C#N)C(=O)CN2CCCCCC2=O)n1	ZINC000078442051	407028285	/nfs/dbraw/zinc/02/82/85/407028285.db2.gz	ASNASGZHEWUGAU-ZDUSSCGKSA-N	0	2	300.362	1.672	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccc(F)cc2F)C(=O)N1C	ZINC000105789262	407354605	/nfs/dbraw/zinc/35/46/05/407354605.db2.gz	AAYQZRDMHOADPE-OIRDJALBSA-N	0	2	313.329	1.853	50	30		DDEALN
C/N=C1/S[C@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1C	ZINC000105789262	407354606	/nfs/dbraw/zinc/35/46/06/407354606.db2.gz	AAYQZRDMHOADPE-OIRDJALBSA-N	0	2	313.329	1.853	50	30		DDEALN
COCCNC(=O)C[C@H]1SC(=Nc2ccccc2)N(C)C1=O	ZINC000252629671	408806236	/nfs/dbraw/zinc/80/62/36/408806236.db2.gz	ULHOELYBFVEBIN-GFCCVEGCSA-N	0	2	321.402	1.401	50	30		DDEALN
COCc1cc(NS(=O)(=O)c2ccc(C#N)cc2C)ncn1	ZINC000095466268	332170323	/nfs/dbraw/zinc/17/03/23/332170323.db2.gz	ADFBMUXYWICUOB-UHFFFAOYSA-N	0	2	318.358	1.604	50	30		DDEALN
COc1ccc2[nH]c(=NN=C3C(=O)NC(=O)NC3=O)sc2c1	ZINC000006093163	415134415	/nfs/dbraw/zinc/13/44/15/415134415.db2.gz	QMXUMVADIVIZSS-UHFFFAOYSA-N	0	2	319.302	1.279	50	30		DDEALN
Cc1cccc(C(O)=C(C#N)C(=O)NC[C@H]2CCCO2)c1C	ZINC000103502316	418496774	/nfs/dbraw/zinc/49/67/74/418496774.db2.gz	JHEUDYLHWXMPRO-UKRRQHHQSA-N	0	2	300.358	1.921	50	30		DDEALN
Cc1nc2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc2nc1C	ZINC000040501116	302662964	/nfs/dbraw/zinc/66/29/64/302662964.db2.gz	BFCXSZQNZYEKQA-UHFFFAOYSA-N	0	2	317.312	1.965	50	30		DDEALN
N#CCOc1ccccc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000004565351	181125053	/nfs/dbraw/zinc/12/50/53/181125053.db2.gz	SSBMBTBQLYNLHQ-AATRIKPKSA-N	0	2	314.257	1.456	50	30		DDEALN
C=CCn1c(=O)[nH]c(O)c(Cc2ccc(OCC)cc2)c1=O	ZINC000005245065	181221178	/nfs/dbraw/zinc/22/11/78/181221178.db2.gz	WXNIAPIICXJILN-UHFFFAOYSA-N	0	2	302.330	1.418	50	30		DDEALN
C=CCn1c(O)c(Cc2ccc(OCC)cc2)c(=O)[nH]c1=O	ZINC000005245065	181221180	/nfs/dbraw/zinc/22/11/80/181221180.db2.gz	WXNIAPIICXJILN-UHFFFAOYSA-N	0	2	302.330	1.418	50	30		DDEALN
C=CCn1c(=O)[nH]c(O)c(Cc2ccc(OC)c(OC)c2)c1=O	ZINC000002999882	406708902	/nfs/dbraw/zinc/70/89/02/406708902.db2.gz	NNMGFXIYGXIDHC-NSHDSACASA-N	0	2	318.329	1.127	50	30	biogenic,in-vitro	DDEALN
C=CCn1c(O)c(Cc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O	ZINC000002999882	406708911	/nfs/dbraw/zinc/70/89/11/406708911.db2.gz	NNMGFXIYGXIDHC-NSHDSACASA-N	0	2	318.329	1.127	50	30	biogenic,in-vitro	DDEALN
CSC(=Nc1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O	ZINC000102872574	407328295	/nfs/dbraw/zinc/32/82/95/407328295.db2.gz	FIHZQAKYUGFAPJ-PTNGSMBKSA-N	0	2	305.359	1.231	50	30		DDEALN
CS/C(=N\c1ccccc1)c1c(O)n(C)c(=O)n(C)c1=O	ZINC000102872574	407328297	/nfs/dbraw/zinc/32/82/97/407328297.db2.gz	FIHZQAKYUGFAPJ-PTNGSMBKSA-N	0	2	305.359	1.231	50	30		DDEALN
N#CCCN(C(=O)[C@H]1C[C@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2	ZINC000071900179	303151830	/nfs/dbraw/zinc/15/18/30/303151830.db2.gz	QWYVANHJFWXDHV-NWDGAFQWSA-N	0	2	317.301	1.370	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc3c(c2)OCCO3)c(=O)o1	ZINC000003581884	181037299	/nfs/dbraw/zinc/03/72/99/181037299.db2.gz	ZEVONAYHYJHSBU-ICTCPBKTSA-N	0	2	314.293	1.686	50	30		DDEALN
C=CC/N=C1/NC(=O)C(CC(=O)Nc2ccccc2OC)S1	ZINC000007850711	518683846	/nfs/dbraw/zinc/68/38/46/518683846.db2.gz	JPHKJEPCOLEASX-LBPRGKRZSA-N	0	2	319.386	1.797	50	30		DDEALN
C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccccc2OC)S1	ZINC000007850711	518683859	/nfs/dbraw/zinc/68/38/59/518683859.db2.gz	JPHKJEPCOLEASX-LBPRGKRZSA-N	0	2	319.386	1.797	50	30		DDEALN
CCCCNC(O)=NS(=O)(=O)c1cccc(C(=O)OC)c1	ZINC000040116162	520553759	/nfs/dbraw/zinc/55/37/59/520553759.db2.gz	HZRYZHQMBWWICH-UHFFFAOYSA-N	0	2	314.363	1.466	50	30		DDEALN
CCOC(=O)C(O)=C(C#N)c1nnc(-c2ccccc2)s1	ZINC000006784748	181387475	/nfs/dbraw/zinc/38/74/75/181387475.db2.gz	QQSZNEJLMWMGCV-SNVBAGLBSA-N	0	2	301.327	1.944	50	30		DDEALN
NS(=O)(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	ZINC000000295312	406640411	/nfs/dbraw/zinc/64/04/11/406640411.db2.gz	KEDCYTRVSMDRNY-OVCLIPMQSA-N	0	2	321.314	1.698	50	30		DDEALN
C=CCN1C(=O)NC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000019419583	182122668	/nfs/dbraw/zinc/12/26/68/182122668.db2.gz	IZVKFOMEOFXAJV-TWGQIWQCSA-N	0	2	317.257	1.789	50	30		DDEALN
CN1CC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1C(=O)[O-]	ZINC000067820323	290047642	/nfs/dbraw/zinc/04/76/42/290047642.db2.gz	AJWIXBSGZVKVDV-INIZCTEOSA-N	0	2	316.401	1.010	50	30		DDEALN
CN1CC[N@@H+](Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1C(=O)[O-]	ZINC000067820323	290047644	/nfs/dbraw/zinc/04/76/44/290047644.db2.gz	AJWIXBSGZVKVDV-INIZCTEOSA-N	0	2	316.401	1.010	50	30		DDEALN
C=CC/N=C1/NC(=O)C(CC(=O)Nc2ccc(F)cc2)S1	ZINC000005382727	181237265	/nfs/dbraw/zinc/23/72/65/181237265.db2.gz	PMVTZHUXUOUUNC-LLVKDONJSA-N	0	2	307.350	1.928	50	30		DDEALN
C=CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1	ZINC000005382727	181237266	/nfs/dbraw/zinc/23/72/66/181237266.db2.gz	PMVTZHUXUOUUNC-LLVKDONJSA-N	0	2	307.350	1.928	50	30		DDEALN
C=CCOC(=O)c1[nH]c2c(c1C)C(O)=C(C(=O)OC)[C@H](C)C2	ZINC000002499356	277873718	/nfs/dbraw/zinc/87/37/18/277873718.db2.gz	WDEOGJQPVWYFDC-LDYMZIIASA-N	0	2	305.330	1.830	50	30		DDEALN
O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1	ZINC000000559014	406656635	/nfs/dbraw/zinc/65/66/35/406656635.db2.gz	RMVKNLUZUCFKJF-LZYBPNLTSA-N	0	2	311.253	1.931	50	30		DDEALN
COc1cccc(C=CC(=O)c2c(O)cc(C)oc2=O)c1OC	ZINC000035684748	406974351	/nfs/dbraw/zinc/97/43/51/406974351.db2.gz	DFWZOLGLAVMLAW-LZNQSLFOSA-N	0	2	316.309	1.932	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)o1	ZINC000019309278	182114131	/nfs/dbraw/zinc/11/41/31/182114131.db2.gz	KSCGIEFVSSOWMY-TXTHVTMNSA-N	0	2	300.266	1.644	50	30		DDEALN
Cc1cccc(C(O)=C(C#N)C(=O)NC[C@@H]2CCCO2)c1C	ZINC000103502313	418496188	/nfs/dbraw/zinc/49/61/88/418496188.db2.gz	JHEUDYLHWXMPRO-ZFWWWQNUSA-N	0	2	300.358	1.921	50	30		DDEALN
CCNC(=O)CC1SC(NN=C(C)c2ccccc2)=NC1=O	ZINC000006594405	352118358	/nfs/dbraw/zinc/11/83/58/352118358.db2.gz	QLEUGULYDGUAQY-SGEFVQMOSA-N	0	2	318.402	1.524	50	30		DDEALN
CC(=O)C(N=Nc1cc2c(cc1[N+](=O)[O-])OCCO2)C(C)=O	ZINC000005225801	181219314	/nfs/dbraw/zinc/21/93/14/181219314.db2.gz	OBRCMNLOSQLUQG-UHFFFAOYSA-N	0	2	307.262	1.312	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccc(OC)cc2)C(=O)N1C	ZINC000100865934	407308467	/nfs/dbraw/zinc/30/84/67/407308467.db2.gz	WKRSXOWECODOSU-BFWGRDPESA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1C	ZINC000100865934	407308469	/nfs/dbraw/zinc/30/84/69/407308469.db2.gz	WKRSXOWECODOSU-BFWGRDPESA-N	0	2	307.375	1.583	50	30		DDEALN
COC(=O)c1cc(S(=O)(=O)Nc2ccc(C#N)cn2)cs1	ZINC000390835714	490779182	/nfs/dbraw/zinc/77/91/82/490779182.db2.gz	VSXSTVPFWWGFKS-UHFFFAOYSA-N	0	2	323.355	1.602	50	30		DDEALN
CCCCNC(O)=NS(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000002887118	520554180	/nfs/dbraw/zinc/55/41/80/520554180.db2.gz	COJWKQVFHWXNOY-UHFFFAOYSA-N	0	2	304.324	1.059	50	30		DDEALN
Cc1noc(C)c1S(=O)(=O)Nc1ccc(OCC#N)cc1	ZINC000018895643	182102631	/nfs/dbraw/zinc/10/26/31/182102631.db2.gz	HBSDUBCHCFLRNG-UHFFFAOYSA-N	0	2	307.331	1.995	50	30		DDEALN
O=C(Nc1nc(-c2ccccc2F)n[nH]1)[C@@H]1CCS(=O)(=O)C1	ZINC000071890765	406862438	/nfs/dbraw/zinc/86/24/38/406862438.db2.gz	LBOFMAOXUZDWNK-MRVPVSSYSA-N	0	2	324.337	1.634	50	30		DDEALN
CN(C)c1ncccc1NS(=O)(=O)c1ccc(C#N)cc1F	ZINC000195573253	407468920	/nfs/dbraw/zinc/46/89/20/407468920.db2.gz	AFVHMFGTCZSQEF-UHFFFAOYSA-N	0	2	320.349	1.959	50	30		DDEALN
O=C1NC(=O)C(=NNc2ccc(SC(F)F)cc2)C(=O)N1	ZINC000006414966	181338894	/nfs/dbraw/zinc/33/88/94/181338894.db2.gz	XDEBEPFCNUPUOP-UHFFFAOYSA-N	0	2	314.273	1.135	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccc(OC)cc2)C(=O)N1C	ZINC000013452637	406863259	/nfs/dbraw/zinc/86/32/59/406863259.db2.gz	WKRSXOWECODOSU-PHIZWAGYSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1C	ZINC000013452637	406863261	/nfs/dbraw/zinc/86/32/61/406863261.db2.gz	WKRSXOWECODOSU-PHIZWAGYSA-N	0	2	307.375	1.583	50	30		DDEALN
Cn1cc(S(=O)(=O)NC(=O)c2cccc3c2ccn3C)cn1	ZINC000077940635	407015969	/nfs/dbraw/zinc/01/59/69/407015969.db2.gz	WPBDNDGALJSKTR-UHFFFAOYSA-N	0	2	318.358	1.605	50	30		DDEALN
CCNC(=O)CC1SC(NN=C(C)c2ccccc2)=NC1=O	ZINC000013146977	352148528	/nfs/dbraw/zinc/14/85/28/352148528.db2.gz	QLEUGULYDGUAQY-NNLQFVHNSA-N	0	2	318.402	1.524	50	30		DDEALN
O=C1NN=C(C(F)(F)F)C1=NNc1cc(-c2ccccc2)[nH]n1	ZINC000013408043	406861099	/nfs/dbraw/zinc/86/10/99/406861099.db2.gz	YMGCKEZNCUQGQH-UHFFFAOYSA-N	0	2	322.250	1.893	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccccc2OC)C(=O)N1C	ZINC000013452627	406863486	/nfs/dbraw/zinc/86/34/86/406863486.db2.gz	BQLMIXRGGPNMEV-PHIZWAGYSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1\S[C@H](CC(=O)Nc2ccccc2OC)C(=O)N1C	ZINC000013452627	406863489	/nfs/dbraw/zinc/86/34/89/406863489.db2.gz	BQLMIXRGGPNMEV-PHIZWAGYSA-N	0	2	307.375	1.583	50	30		DDEALN
N#CC(C(=O)N1CCCC1)=C([O-])c1ccc(N2CCCC2)[nH+]c1	ZINC000102293966	353925418	/nfs/dbraw/zinc/92/54/18/353925418.db2.gz	RKAMLSKSQMSBHO-CQSZACIVSA-N	0	2	312.373	1.627	50	30		DDEALN
N#Cc1c(NC=C2C(=O)NC(=O)NC2=O)sc2c1CCCC2	ZINC000101450041	418494159	/nfs/dbraw/zinc/49/41/59/418494159.db2.gz	DFQYLUICPUQITH-OMCISZLKSA-N	0	2	316.342	1.183	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2cccc(OC)c2)C(=O)N1C	ZINC000013452615	406863466	/nfs/dbraw/zinc/86/34/66/406863466.db2.gz	PDKJBPQQSOXFEE-PHIZWAGYSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1\S[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1C	ZINC000013452615	406863469	/nfs/dbraw/zinc/86/34/69/406863469.db2.gz	PDKJBPQQSOXFEE-PHIZWAGYSA-N	0	2	307.375	1.583	50	30		DDEALN
CCOC(=O)NC(=O)C(=NNc1ccc(OC)cc1)C(C)=O	ZINC000100219650	407307606	/nfs/dbraw/zinc/30/76/06/407307606.db2.gz	WNWZCGJBOQFRLD-ATVHPVEESA-N	0	2	307.306	1.325	50	30		DDEALN
Cc1cc(C)n(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)c1C#N	ZINC000036107993	524500168	/nfs/dbraw/zinc/50/01/68/524500168.db2.gz	DPGFSXLWCNPJMP-CAOOACKPSA-N	0	2	312.285	1.833	50	30		DDEALN
O=C(NS(=O)(=O)c1cccnc1)c1ccc2c(c1)COC2	ZINC000050204886	407128792	/nfs/dbraw/zinc/12/87/92/407128792.db2.gz	ZTQPFNFNYTVIBP-UHFFFAOYSA-N	0	2	304.327	1.805	50	30		DDEALN
COC(=O)c1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1	ZINC000003333884	181007803	/nfs/dbraw/zinc/00/78/03/181007803.db2.gz	PCIJAHIZZCTVCY-PXTSUWAFSA-N	0	2	314.293	1.701	50	30		DDEALN
N#C[C@@H]1C(=O)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1	ZINC000006667767	181368154	/nfs/dbraw/zinc/36/81/54/181368154.db2.gz	NFGHAKSXFCUBMH-IUCAKERBSA-N	0	2	315.720	1.229	50	30		DDEALN
N#CC1C(=O)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1	ZINC000006667767	181368157	/nfs/dbraw/zinc/36/81/57/181368157.db2.gz	NFGHAKSXFCUBMH-IUCAKERBSA-N	0	2	315.720	1.229	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)o1	ZINC000019309281	182114485	/nfs/dbraw/zinc/11/44/85/182114485.db2.gz	KSCGIEFVSSOWMY-OMDKTOEGSA-N	0	2	300.266	1.644	50	30		DDEALN
O=C1NC(=O)C(=NNc2cccc(Br)c2)C(=O)N1	ZINC000006974409	406745395	/nfs/dbraw/zinc/74/53/95/406745395.db2.gz	KOGCWKLOIKQIKS-UHFFFAOYSA-N	0	2	311.095	1.423	50	30		DDEALN
Cc1cccc(C(O)=C(C#N)C(=O)NC[C@@H]2CCCO2)c1C	ZINC000103502312	418496373	/nfs/dbraw/zinc/49/63/73/418496373.db2.gz	JHEUDYLHWXMPRO-DZGCQCFKSA-N	0	2	300.358	1.921	50	30		DDEALN
Cc1ccc(-c2nc(SCC(N)=O)[nH]c(=O)c2C#N)cc1	ZINC000005238268	181220773	/nfs/dbraw/zinc/22/07/73/181220773.db2.gz	XCBLYIDRVBSPFF-UHFFFAOYSA-N	0	2	300.343	1.194	50	30		DDEALN
N=C(NN=Cc1cc(Cl)cc(Cl)c1O)c1nonc1N	ZINC000252642714	408806267	/nfs/dbraw/zinc/80/62/67/408806267.db2.gz	ZORRAEKZTSFBHB-UHFFFAOYSA-N	0	2	315.120	1.404	50	30		DDEALN
COC(=O)c1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1	ZINC000003333875	181007761	/nfs/dbraw/zinc/00/77/61/181007761.db2.gz	PCIJAHIZZCTVCY-SBJJXXPASA-N	0	2	314.293	1.701	50	30		DDEALN
N#Cc1nc(NC(=O)CNc2ccccc2Cl)[nH]c1C#N	ZINC000096456287	193655910	/nfs/dbraw/zinc/65/59/10/193655910.db2.gz	TUIPHQHRVMERPJ-UHFFFAOYSA-N	0	2	300.709	1.857	50	30		DDEALN
Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2C#N)[nH]c1=O	ZINC000024754721	182389855	/nfs/dbraw/zinc/38/98/55/182389855.db2.gz	TVYKTOYJRFVJDX-VIFPVBQESA-N	0	2	315.358	1.877	50	30		DDEALN
COCC/N=C1/NC(=O)C(CC(=O)Nc2ccc(C)cc2)S1	ZINC000007882737	406769999	/nfs/dbraw/zinc/76/99/99/406769999.db2.gz	JFFXIQNWXSQQLG-LBPRGKRZSA-N	0	2	321.402	1.558	50	30		DDEALN
COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1	ZINC000007882737	406770003	/nfs/dbraw/zinc/77/00/03/406770003.db2.gz	JFFXIQNWXSQQLG-LBPRGKRZSA-N	0	2	321.402	1.558	50	30		DDEALN
N#Cc1ccc(S(=O)(=O)Nc2ccc(CC(N)=O)cc2)cc1	ZINC000032096991	182635145	/nfs/dbraw/zinc/63/51/45/182635145.db2.gz	OVFOGMYDEVBWPZ-UHFFFAOYSA-N	0	2	315.354	1.387	50	30		DDEALN
N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1cccs1	ZINC000221527363	539265164	/nfs/dbraw/zinc/26/51/64/539265164.db2.gz	OVKIFOJAZYPSMP-FSPLSTOPSA-N	0	2	304.356	1.718	50	30		DDEALN
N#C[C@@H]1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1cccs1	ZINC000221527363	539265165	/nfs/dbraw/zinc/26/51/65/539265165.db2.gz	OVKIFOJAZYPSMP-FSPLSTOPSA-N	0	2	304.356	1.718	50	30		DDEALN
COc1cccc(C=CC(=O)c2c(O)cc(C)oc2=O)c1OC	ZINC000023324638	182357294	/nfs/dbraw/zinc/35/72/94/182357294.db2.gz	DFWZOLGLAVMLAW-MVGZEHJDSA-N	0	2	316.309	1.932	50	30		DDEALN
Cc1cc(CN(C)C(=O)Nc2n[nH]c(-c3ccco3)n2)n[nH]1	ZINC000048140002	407089917	/nfs/dbraw/zinc/08/99/17/407089917.db2.gz	ZJXIOIZSUDASDC-UHFFFAOYSA-N	0	2	301.310	1.774	50	30		DDEALN
CCc1nc(NS(=O)(=O)c2ccc(C#N)cc2Cl)no1	ZINC000097140414	407282365	/nfs/dbraw/zinc/28/23/65/407282365.db2.gz	PDJMOZKBOZSDOT-UHFFFAOYSA-N	0	2	312.738	1.958	50	30		DDEALN
CC(C)CNC(=O)C(C#N)=C([O-])c1ccc(-n2cc[nH+]c2)cc1	ZINC000101966187	418494786	/nfs/dbraw/zinc/49/47/86/418494786.db2.gz	QEOQZTXMHZDPTC-OAHLLOKOSA-N	0	2	310.357	1.967	50	30		DDEALN
COC(=O)CC1CCN(C(=O)c2cc(C#N)ccc2O)CC1	ZINC000585089380	771939369	/nfs/dbraw/zinc/93/93/69/771939369.db2.gz	ILEAIJHXVUMAQH-UHFFFAOYSA-N	0	2	302.330	1.679	50	30		DDEALN
CCNC(=O)C[C@H]1S/C(=N\N=C\c2ccc(C)o2)NC1=O	ZINC000005101842	181203933	/nfs/dbraw/zinc/20/39/33/181203933.db2.gz	RWVBYLVJFXBJTR-MIJYTDESSA-N	0	2	308.363	1.036	50	30		DDEALN
CCNC(=O)CC1S/C(=N\N=C\c2ccc(C)o2)NC1=O	ZINC000005101842	181203934	/nfs/dbraw/zinc/20/39/34/181203934.db2.gz	RWVBYLVJFXBJTR-MIJYTDESSA-N	0	2	308.363	1.036	50	30		DDEALN
C=CCn1c(SCC(N)=O)nnc1-c1ccccc1OC	ZINC000005478648	181247833	/nfs/dbraw/zinc/24/78/33/181247833.db2.gz	BQIXZBKFFUERMY-UHFFFAOYSA-N	0	2	304.375	1.717	50	30		DDEALN
N#C[C@H]1C(=O)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1	ZINC000006667765	181368224	/nfs/dbraw/zinc/36/82/24/181368224.db2.gz	NFGHAKSXFCUBMH-BDAKNGLRSA-N	0	2	315.720	1.229	50	30		DDEALN
N#CC1C(=O)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1	ZINC000006667765	181368226	/nfs/dbraw/zinc/36/82/26/181368226.db2.gz	NFGHAKSXFCUBMH-BDAKNGLRSA-N	0	2	315.720	1.229	50	30		DDEALN
CC(C)CNC(=O)C(C#N)=C(O)c1cccc(-n2cccn2)c1	ZINC000101167565	418493911	/nfs/dbraw/zinc/49/39/11/418493911.db2.gz	WCTMSZXANYKMGL-OAHLLOKOSA-N	0	2	310.357	1.967	50	30		DDEALN
CC(C)(O)C#Cc1ccc(C[N@@H+]2CCO[C@@H](C(=O)[O-])C2)s1	ZINC000828488894	759652214	/nfs/dbraw/zinc/65/22/14/759652214.db2.gz	FLTRYWOTSRWGPP-CYBMUJFWSA-N	0	2	309.387	1.156	50	30		DDEALN
CC(C)(O)C#Cc1ccc(C[N@H+]2CCO[C@@H](C(=O)[O-])C2)s1	ZINC000828488894	759652218	/nfs/dbraw/zinc/65/22/18/759652218.db2.gz	FLTRYWOTSRWGPP-CYBMUJFWSA-N	0	2	309.387	1.156	50	30		DDEALN
CNC(=O)C[C@@H]1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O	ZINC000020157594	182193168	/nfs/dbraw/zinc/19/31/68/182193168.db2.gz	HMCBNLMNLCOFCQ-SXUYUPPPSA-N	0	2	322.365	1.273	50	30		DDEALN
CNC(=O)CC1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O	ZINC000020157594	182193171	/nfs/dbraw/zinc/19/31/71/182193171.db2.gz	HMCBNLMNLCOFCQ-SXUYUPPPSA-N	0	2	322.365	1.273	50	30		DDEALN
Cc1ccc(S(=O)(=O)N=C(O)NCc2cccnc2)cc1	ZINC000000499479	406654465	/nfs/dbraw/zinc/65/44/65/406654465.db2.gz	QMROGBLGCHCUBA-UHFFFAOYSA-N	0	2	305.359	1.783	50	30		DDEALN
CCOC(=O)C(C#N)N=Nc1c(C#N)csc1C(=O)OC	ZINC000003083075	406710334	/nfs/dbraw/zinc/71/03/34/406710334.db2.gz	UWMDKSODVKNPTG-OVCLIPMQSA-N	0	2	306.303	1.261	50	30		DDEALN
C=CCNC(=O)CCc1nnc(-c2ccc(F)c(F)c2)[nH]c1=O	ZINC000034768371	406965914	/nfs/dbraw/zinc/96/59/14/406965914.db2.gz	BTBJXYVEXAPWJJ-UHFFFAOYSA-N	0	2	320.299	1.757	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccccc2OC)C(=O)N1C	ZINC000100865909	407308539	/nfs/dbraw/zinc/30/85/39/407308539.db2.gz	BQLMIXRGGPNMEV-BFWGRDPESA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1/S[C@H](CC(=O)Nc2ccccc2OC)C(=O)N1C	ZINC000100865909	407308541	/nfs/dbraw/zinc/30/85/41/407308541.db2.gz	BQLMIXRGGPNMEV-BFWGRDPESA-N	0	2	307.375	1.583	50	30		DDEALN
CCc1nc(CC(=O)NS(=O)(=O)c2cccnc2)cs1	ZINC000049004136	418475613	/nfs/dbraw/zinc/47/56/13/418475613.db2.gz	LNRPKQDVHSUOPE-UHFFFAOYSA-N	0	2	311.388	1.988	50	30		DDEALN
Cc1cc(C)n(/N=C\c2cc([N+](=O)[O-])ccc2O)c(=O)c1C#N	ZINC000036024669	301236084	/nfs/dbraw/zinc/23/60/84/301236084.db2.gz	DPGFSXLWCNPJMP-IUXPMGMMSA-N	0	2	312.285	1.833	50	30		DDEALN
Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000153320363	354198415	/nfs/dbraw/zinc/19/84/15/354198415.db2.gz	ZMYOBPPBYSTIFJ-LBPRGKRZSA-N	0	2	312.285	1.463	50	30		DDEALN
N#CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000000375429	406643020	/nfs/dbraw/zinc/64/30/20/406643020.db2.gz	YYEZAZSGBIPTHO-UHFFFAOYSA-N	0	2	322.371	1.796	50	30		DDEALN
COc1cc(C=CC(=O)c2c(O)cc(C)oc2=O)cc(OC)c1	ZINC000102970752	418495624	/nfs/dbraw/zinc/49/56/24/418495624.db2.gz	IFNMSQASYDHTHS-AWFCHZOYSA-N	0	2	316.309	1.932	50	30		DDEALN
O=c1[nH]cc(N=Cc2cc(Cl)cc(Cl)c2O)c(=O)[nH]1	ZINC000013118523	406858288	/nfs/dbraw/zinc/85/82/88/406858288.db2.gz	HMBQGXAQNZFODB-LZWSPWQCSA-N	0	2	300.101	1.826	50	30		DDEALN
Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000153320476	354198304	/nfs/dbraw/zinc/19/83/04/354198304.db2.gz	ZMYOBPPBYSTIFJ-GFCCVEGCSA-N	0	2	312.285	1.463	50	30		DDEALN
C#CCNC(=O)c1c(C)[nH]n(-c2cccc(C(F)(F)F)c2)c1=O	ZINC000128560621	407549229	/nfs/dbraw/zinc/54/92/29/407549229.db2.gz	FJEXNVWPTUVMRX-GFCCVEGCSA-N	0	2	323.274	1.794	50	30		DDEALN
COCCNC(=O)C[C@@H]1SC(=Nc2ccccc2)N(C)C1=O	ZINC000252629672	408807072	/nfs/dbraw/zinc/80/70/72/408807072.db2.gz	ULHOELYBFVEBIN-LBPRGKRZSA-N	0	2	321.402	1.401	50	30		DDEALN
CO[C@@H]1[C@H](c2ccccc2)[C@H](C#N)C(=O)N[C@]1(O)c1ccccc1	ZINC000071767027	539032970	/nfs/dbraw/zinc/03/29/70/539032970.db2.gz	ZUVBQDBYJLRWPW-FAJBIJEISA-N	0	2	322.364	1.900	50	30		DDEALN
C[C@@H](Oc1ccc(F)c(F)c1)C(=O)Nc1nc(C#N)c(C#N)[nH]1	ZINC000071904768	406865249	/nfs/dbraw/zinc/86/52/49/406865249.db2.gz	ZNXVCMZMUGTAEC-SSDOTTSWSA-N	0	2	317.255	1.837	50	30		DDEALN
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1N=Cc1cccnc1	ZINC000013692385	406865952	/nfs/dbraw/zinc/86/59/52/406865952.db2.gz	MAVLWAZGBITQFQ-AWQFTUOYSA-N	0	2	318.340	1.504	50	30		DDEALN
CCCCNC(O)=NS(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000036395651	520553380	/nfs/dbraw/zinc/55/33/80/520553380.db2.gz	CBBAWVKTKOGOQL-UHFFFAOYSA-N	0	2	316.379	1.696	50	30		DDEALN
N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1cccs1	ZINC000221527189	539265342	/nfs/dbraw/zinc/26/53/42/539265342.db2.gz	OVKIFOJAZYPSMP-IYSWYEEDSA-N	0	2	304.356	1.718	50	30		DDEALN
N#C[C@H]1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1cccs1	ZINC000221527189	539265343	/nfs/dbraw/zinc/26/53/43/539265343.db2.gz	OVKIFOJAZYPSMP-IYSWYEEDSA-N	0	2	304.356	1.718	50	30		DDEALN
COC(=O)c1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1	ZINC000105639687	194116873	/nfs/dbraw/zinc/11/68/73/194116873.db2.gz	PCIJAHIZZCTVCY-KKTNHOPESA-N	0	2	314.293	1.701	50	30		DDEALN
Cc1ccc(NC(=O)C(C#N)=N[N-]c2[nH+]c[nH]c2C(N)=O)cc1	ZINC000004635195	181130735	/nfs/dbraw/zinc/13/07/35/181130735.db2.gz	UYTOGBDPIQCQEV-JMIUGGIZSA-N	0	2	311.305	1.397	50	30		DDEALN
C=CCOC(=O)c1[nH]c2c(c1C)C(O)=C(C(=O)OC)[C@@H](C)C2	ZINC000002499366	406690248	/nfs/dbraw/zinc/69/02/48/406690248.db2.gz	WDEOGJQPVWYFDC-GZMMTYOYSA-N	0	2	305.330	1.830	50	30		DDEALN
C#CCN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000012378675	406843488	/nfs/dbraw/zinc/84/34/88/406843488.db2.gz	VXOBUURJVCGZEA-XFFZJAGNSA-N	0	2	304.283	1.970	50	30		DDEALN
COCCCNC(=O)C(C#N)=C(O)c1ccc2c(c1)CCC2	ZINC000103502825	418496714	/nfs/dbraw/zinc/49/67/14/418496714.db2.gz	FDEBIAUQWVCFPF-HNNXBMFYSA-N	0	2	300.358	1.650	50	30		DDEALN
COc1nc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc2ccccc21	ZINC000058267037	184097344	/nfs/dbraw/zinc/09/73/44/184097344.db2.gz	AIEZTIVGYXRJCZ-UHFFFAOYSA-N	0	2	318.296	1.962	50	30		DDEALN
C=CCn1c(=O)[nH]c(O)c(Cc2ccc(OC)c(OC)c2)c1=O	ZINC000000133890	406624234	/nfs/dbraw/zinc/62/42/34/406624234.db2.gz	NNMGFXIYGXIDHC-LLVKDONJSA-N	0	2	318.329	1.127	50	30	biogenic,in-vitro	DDEALN
C=CCn1c(O)c(Cc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O	ZINC000000133890	406624240	/nfs/dbraw/zinc/62/42/40/406624240.db2.gz	NNMGFXIYGXIDHC-LLVKDONJSA-N	0	2	318.329	1.127	50	30	biogenic,in-vitro	DDEALN
Cc1cc(NCc2n[nH]c(=O)[nH]2)n2c3ccccc3nc2c1C#N	ZINC000075109964	406921920	/nfs/dbraw/zinc/92/19/20/406921920.db2.gz	GJURPKXPWOGBDR-UHFFFAOYSA-N	0	2	319.328	1.691	50	30		DDEALN
N#CCc1ccc(S(=O)(=O)Nc2nc3ccccn3n2)cc1	ZINC000097098477	407280386	/nfs/dbraw/zinc/28/03/86/407280386.db2.gz	NZKVHLJQISSTBZ-UHFFFAOYSA-N	0	2	313.342	1.596	50	30		DDEALN
Cc1cc(C)n(N=Cc2cc([N+](=O)[O-])ccc2O)c(=O)c1C#N	ZINC000252460333	408794782	/nfs/dbraw/zinc/79/47/82/408794782.db2.gz	DPGFSXLWCNPJMP-UHFFFAOYSA-N	0	2	312.285	1.833	50	30		DDEALN
C/N=C1/S[C@H](CC(=O)NCCc2ccccc2)C(=O)N1C	ZINC000105789566	407354411	/nfs/dbraw/zinc/35/44/11/407354411.db2.gz	XEXUDGUZYYTKJO-IUDBQGPFSA-N	0	2	305.403	1.295	50	30		DDEALN
C=CC/N=C1/NC(=O)C(CC(=O)Nc2ccccc2OC)S1	ZINC000007850709	518684180	/nfs/dbraw/zinc/68/41/80/518684180.db2.gz	JPHKJEPCOLEASX-GFCCVEGCSA-N	0	2	319.386	1.797	50	30		DDEALN
C=CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2OC)S1	ZINC000007850709	518684187	/nfs/dbraw/zinc/68/41/87/518684187.db2.gz	JPHKJEPCOLEASX-GFCCVEGCSA-N	0	2	319.386	1.797	50	30		DDEALN
C=CC/N=C1\NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1	ZINC000021132396	518684929	/nfs/dbraw/zinc/68/49/29/518684929.db2.gz	KFNAPTQMUNQSMD-GFCCVEGCSA-N	0	2	303.387	1.467	50	30		DDEALN
CCOC(=O)C(C#N)N=Nc1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000015357011	406881313	/nfs/dbraw/zinc/88/13/13/406881313.db2.gz	DJCILPVBJGYEGA-SXGWCWSVSA-N	0	2	320.261	1.221	50	30		DDEALN
COC[C@@H](C)NC(=O)C(C#N)=C(O)c1cn(C)c2ccccc12	ZINC000103503037	418496691	/nfs/dbraw/zinc/49/66/91/418496691.db2.gz	WFQQQCIPDIXSTH-DGCLKSJQSA-N	0	2	313.357	1.652	50	30		DDEALN
C[C@H](Oc1ccc(F)c(F)c1)C(=O)Nc1nc(C#N)c(C#N)[nH]1	ZINC000071904767	184898204	/nfs/dbraw/zinc/89/82/04/184898204.db2.gz	ZNXVCMZMUGTAEC-ZETCQYMHSA-N	0	2	317.255	1.837	50	30		DDEALN
COc1ccccc1NC(=O)CC1S/C(=N\C2CC2)NC1=O	ZINC000012995500	406856393	/nfs/dbraw/zinc/85/63/93/406856393.db2.gz	GOPFSDKRKIWKAE-LBPRGKRZSA-N	0	2	319.386	1.774	50	30		DDEALN
COc1ccccc1NC(=O)C[C@@H]1S/C(=N\C2CC2)NC1=O	ZINC000012995500	406856397	/nfs/dbraw/zinc/85/63/97/406856397.db2.gz	GOPFSDKRKIWKAE-LBPRGKRZSA-N	0	2	319.386	1.774	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C	ZINC000100633723	407308180	/nfs/dbraw/zinc/30/81/80/407308180.db2.gz	JIOBBHALQVZNCZ-SUQMRRJOSA-N	0	2	320.418	1.641	50	30		DDEALN
C/N=C1\S[C@@H](CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C	ZINC000100633723	407308181	/nfs/dbraw/zinc/30/81/81/407308181.db2.gz	JIOBBHALQVZNCZ-SUQMRRJOSA-N	0	2	320.418	1.641	50	30		DDEALN
O=c1cnnc(NN=Cc2cc(Br)ccc2O)[nH]1	ZINC000253534235	407454977	/nfs/dbraw/zinc/45/49/77/407454977.db2.gz	BQXOGORSLSEDPX-UHFFFAOYSA-N	0	2	310.111	1.491	50	30		DDEALN
CC(C)CNC(=O)C(C#N)=C(O)c1cccc(-n2cccn2)c1	ZINC000101167563	418493881	/nfs/dbraw/zinc/49/38/81/418493881.db2.gz	WCTMSZXANYKMGL-HNNXBMFYSA-N	0	2	310.357	1.967	50	30		DDEALN
N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1cccs1	ZINC000221527302	539265100	/nfs/dbraw/zinc/26/51/00/539265100.db2.gz	OVKIFOJAZYPSMP-CAHLUQPWSA-N	0	2	304.356	1.718	50	30		DDEALN
N#C[C@@H]1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1cccs1	ZINC000221527302	539265102	/nfs/dbraw/zinc/26/51/02/539265102.db2.gz	OVKIFOJAZYPSMP-CAHLUQPWSA-N	0	2	304.356	1.718	50	30		DDEALN
COC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1	ZINC000005238257	181220726	/nfs/dbraw/zinc/22/07/26/181220726.db2.gz	ZRGWTWCWGOUPPF-UHFFFAOYSA-N	0	2	301.327	1.574	50	30		DDEALN
CCC/N=C1\NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1	ZINC000006138718	521658794	/nfs/dbraw/zinc/65/87/94/521658794.db2.gz	HLVLDMRUUBYDRM-ZDUSSCGKSA-N	0	2	319.430	1.733	50	30		DDEALN
N#Cc1cnc(SCc2nc(=O)c3sccc3[nH]2)nc1N	ZINC000012534461	181772236	/nfs/dbraw/zinc/77/22/36/181772236.db2.gz	OPZQIZLSLMSAMR-UHFFFAOYSA-N	0	2	316.371	1.521	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2cccc3c2OCO3)c(=O)o1	ZINC000044013247	183393025	/nfs/dbraw/zinc/39/30/25/183393025.db2.gz	SWLBIHBPBFAEKD-GJBLVYBDSA-N	0	2	300.266	1.644	50	30		DDEALN
COc1ccc(-c2nc(SCC(N)=O)[nH]c(=O)c2C#N)cc1	ZINC000002751166	406699706	/nfs/dbraw/zinc/69/97/06/406699706.db2.gz	PEJNASPYKLRGKM-UHFFFAOYSA-N	0	2	316.342	1.307	50	30		DDEALN
COC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1	ZINC000005238262	181220260	/nfs/dbraw/zinc/22/02/60/181220260.db2.gz	VJXCAKHBMDQMKB-SECBINFHSA-N	0	2	315.354	1.962	50	30		DDEALN
O=C(NC1=NC(=O)CN1)c1ccc(Br)cc1Cl	ZINC000056214345	407208448	/nfs/dbraw/zinc/20/84/48/407208448.db2.gz	GXVIRIOOZLDGPJ-UHFFFAOYSA-N	0	2	316.542	1.893	50	30		DDEALN
CCNC(=O)C[C@H]1S/C(=N/c2ccc(OC)cc2)N(C)C1=O	ZINC000012412037	406843477	/nfs/dbraw/zinc/84/34/77/406843477.db2.gz	YUEAJCVOURXNPL-OPGVCCBYSA-N	0	2	321.402	1.783	50	30		DDEALN
CCNC(=O)CC1S/C(=N/c2ccc(OC)cc2)N(C)C1=O	ZINC000012412037	406843482	/nfs/dbraw/zinc/84/34/82/406843482.db2.gz	YUEAJCVOURXNPL-OPGVCCBYSA-N	0	2	321.402	1.783	50	30		DDEALN
C=CC/N=C1\SCC(=O)N1S(=O)(=O)c1ccc(C)cc1	ZINC000012467028	518684174	/nfs/dbraw/zinc/68/41/74/518684174.db2.gz	UGQLSVQUMXLDJI-YPKPFQOOSA-N	0	2	310.400	1.801	50	30		DDEALN
COC(=O)c1c(Br)c(CC(C)C)[nH]c(=O)c1C#N	ZINC000217043042	407498804	/nfs/dbraw/zinc/49/88/04/407498804.db2.gz	HXIHAWZYLVLZOM-UHFFFAOYSA-N	0	2	313.151	1.994	50	30		DDEALN
CCNC(=O)C[C@H]1SC(=NN=Cc2ccc(C)o2)NC1=O	ZINC000252627554	408806622	/nfs/dbraw/zinc/80/66/22/408806622.db2.gz	RWVBYLVJFXBJTR-SNVBAGLBSA-N	0	2	308.363	1.876	50	30		DDEALN
CCNC(=O)CC1SC(=NN=Cc2ccc(C)o2)NC1=O	ZINC000252627554	408806629	/nfs/dbraw/zinc/80/66/29/408806629.db2.gz	RWVBYLVJFXBJTR-SNVBAGLBSA-N	0	2	308.363	1.876	50	30		DDEALN
N#Cc1cc(C(=O)OCc2c(F)cccc2Cl)c(N)[nH]c1=O	ZINC000006657515	181366644	/nfs/dbraw/zinc/36/66/44/181366644.db2.gz	BRSCWPYLCQDUPG-UHFFFAOYSA-N	0	2	321.695	1.978	50	30		DDEALN
Cc1[nH]c(NC(=O)CSc2nnc(C)c(=O)[nH]2)c(C#N)c1C	ZINC000015081424	406878791	/nfs/dbraw/zinc/87/87/91/406878791.db2.gz	BDZWTAMNPSAWPF-UHFFFAOYSA-N	0	2	318.362	1.021	50	30		DDEALN
CCNC(=O)C[C@@H]1SC(=Nc2ccc(OC)cc2)N(C)C1=O	ZINC000252640451	408806677	/nfs/dbraw/zinc/80/66/77/408806677.db2.gz	YUEAJCVOURXNPL-LBPRGKRZSA-N	0	2	321.402	1.783	50	30		DDEALN
CCNC(=O)CC1SC(=Nc2ccc(OC)cc2)N(C)C1=O	ZINC000252640451	408806680	/nfs/dbraw/zinc/80/66/80/408806680.db2.gz	YUEAJCVOURXNPL-LBPRGKRZSA-N	0	2	321.402	1.783	50	30		DDEALN
CC(C)(O)C#Cc1ccc(C(=O)NCCc2csc(N)n2)o1	ZINC000217170520	201512101	/nfs/dbraw/zinc/51/21/01/201512101.db2.gz	OYDDRWGIENGJQZ-UHFFFAOYSA-N	0	2	319.386	1.413	50	30		DDEALN
CCOc1ccc(NC(=O)CC2S/C(=N\C)N(C)C2=O)cc1	ZINC000001314562	406666764	/nfs/dbraw/zinc/66/67/64/406666764.db2.gz	AXDOGRGAWDHGIT-KXEGMRRWSA-N	0	2	321.402	1.974	50	30		DDEALN
CCOc1ccc(NC(=O)C[C@H]2S/C(=N\C)N(C)C2=O)cc1	ZINC000001314562	406666768	/nfs/dbraw/zinc/66/67/68/406666768.db2.gz	AXDOGRGAWDHGIT-KXEGMRRWSA-N	0	2	321.402	1.974	50	30		DDEALN
CC(=O)C1=C(C)NC(=S)N[C@H]1c1cc([N+](=O)[O-])ccc1O	ZINC000036184055	277932346	/nfs/dbraw/zinc/93/23/46/277932346.db2.gz	UIRCKPHBIJHYNK-LBPRGKRZSA-N	0	2	307.331	1.682	50	30		DDEALN
CC/C(=N\c1cccc(F)c1)c1c(O)n(C)c(=O)n(C)c1=O	ZINC000102442952	280824944	/nfs/dbraw/zinc/82/49/44/280824944.db2.gz	YAXBBZSUDSXEIY-GZTJUZNOSA-N	0	2	305.309	1.460	50	30		DDEALN
CCCCNC(O)=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000040116214	183037142	/nfs/dbraw/zinc/03/71/42/183037142.db2.gz	MGPSBPIAKKOJQX-UHFFFAOYSA-N	0	2	301.324	1.587	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C	ZINC000100454530	490592455	/nfs/dbraw/zinc/59/24/55/490592455.db2.gz	NYXHPFHXLCHMOS-VVLLMFOMSA-N	0	2	319.386	1.777	50	30		DDEALN
C/N=C1/S[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C	ZINC000100454530	490592463	/nfs/dbraw/zinc/59/24/63/490592463.db2.gz	NYXHPFHXLCHMOS-VVLLMFOMSA-N	0	2	319.386	1.777	50	30		DDEALN
CCCCn1c(=O)[nH]c(O)c(C(=O)C=Cc2ccccc2)c1=O	ZINC000016956947	182066491	/nfs/dbraw/zinc/06/64/91/182066491.db2.gz	QIHYXDMBBFYFFM-MDZDMXLPSA-N	0	2	314.341	1.938	50	30		DDEALN
CCCCn1c(O)c(C(=O)C=Cc2ccccc2)c(=O)[nH]c1=O	ZINC000016956947	182066492	/nfs/dbraw/zinc/06/64/92/182066492.db2.gz	QIHYXDMBBFYFFM-MDZDMXLPSA-N	0	2	314.341	1.938	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C	ZINC000013471205	406862924	/nfs/dbraw/zinc/86/29/24/406862924.db2.gz	JIOBBHALQVZNCZ-VVLLMFOMSA-N	0	2	320.418	1.641	50	30		DDEALN
C/N=C1/S[C@@H](CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C	ZINC000013471205	406862929	/nfs/dbraw/zinc/86/29/29/406862929.db2.gz	JIOBBHALQVZNCZ-VVLLMFOMSA-N	0	2	320.418	1.641	50	30		DDEALN
CCOC(=O)NC(=O)C(=NNc1ccc(F)cc1F)C(C)=O	ZINC000100326907	407307648	/nfs/dbraw/zinc/30/76/48/407307648.db2.gz	GSLVVRBEBZFAOE-WOJGMQOQSA-N	0	2	313.260	1.594	50	30		DDEALN
N#Cc1c(NC=C2C(=O)NC(=O)NC2=O)sc2c1CCCC2	ZINC000009332580	303177736	/nfs/dbraw/zinc/17/77/36/303177736.db2.gz	IAOYTBYQBSWAQP-UHFFFAOYSA-N	0	2	316.342	1.160	50	30		DDEALN
Cc1csc([C@@H](C#N)C(=O)CCn2cc([N+](=O)[O-])cn2)n1	ZINC000076020405	353391710	/nfs/dbraw/zinc/39/17/10/353391710.db2.gz	KFVKRLZJZRYADR-JTQLQIEISA-N	0	2	305.319	1.823	50	30		DDEALN
CN(CCCc1[nH]nc(N)c1C#N)c1[nH+]cccc1C(=O)[O-]	ZINC000069153780	406684924	/nfs/dbraw/zinc/68/49/24/406684924.db2.gz	ZKFYBHDLYYEORT-UHFFFAOYSA-N	0	2	300.322	1.026	50	30		DDEALN
CC/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O	ZINC000102442981	280824804	/nfs/dbraw/zinc/82/48/04/280824804.db2.gz	MODHLXHFTSUXCP-GZTJUZNOSA-N	0	2	305.309	1.460	50	30		DDEALN
COCCCNC(=O)C(C#N)=C(O)c1ccc2c(c1)CCC2	ZINC000103502827	418496573	/nfs/dbraw/zinc/49/65/73/418496573.db2.gz	FDEBIAUQWVCFPF-OAHLLOKOSA-N	0	2	300.358	1.650	50	30		DDEALN
C=CCOC(=O)c1[nH]c2c(c1C)C(O)=C(C(=O)OC)[C@H](C)C2	ZINC000002499364	277873656	/nfs/dbraw/zinc/87/36/56/277873656.db2.gz	WDEOGJQPVWYFDC-KCJUWKMLSA-N	0	2	305.330	1.830	50	30		DDEALN
COc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC	ZINC000003095542	295052405	/nfs/dbraw/zinc/05/24/05/295052405.db2.gz	ZVMHOGGYUSRRSF-MQDFFIGUSA-N	0	2	316.309	1.932	50	30		DDEALN
O=C(N[C@H]1C/C(=N/O)c2cc3c(cc21)OCO3)C(F)(F)F	ZINC000006240104	303935268	/nfs/dbraw/zinc/93/52/68/303935268.db2.gz	VZPDHWQSJUAYNW-QCOSWEINSA-N	0	2	302.208	1.717	50	30		DDEALN
CCC/N=C1\NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1	ZINC000006138719	521659087	/nfs/dbraw/zinc/65/90/87/521659087.db2.gz	HLVLDMRUUBYDRM-CYBMUJFWSA-N	0	2	319.430	1.733	50	30		DDEALN
Cc1nn(C)c(C)c1C=CC(=O)NS(=O)(=O)c1cnn(C)c1	ZINC000078556488	527602637	/nfs/dbraw/zinc/60/26/37/527602637.db2.gz	DGROGABUNXNMQV-AATRIKPKSA-N	0	2	323.378	1.129	50	30		DDEALN
C=CC/N=C1\NC(=O)[C@H](CC(=O)NCc2ccccc2)S1	ZINC000021132400	518683236	/nfs/dbraw/zinc/68/32/36/518683236.db2.gz	KFNAPTQMUNQSMD-LBPRGKRZSA-N	0	2	303.387	1.467	50	30		DDEALN
CCNC(=O)C[C@@H]1S/C(=N\N=C\c2ccc(C)o2)NC1=O	ZINC000006499472	181346399	/nfs/dbraw/zinc/34/63/99/181346399.db2.gz	RWVBYLVJFXBJTR-XVBMGZJVSA-N	0	2	308.363	1.036	50	30		DDEALN
CCNC(=O)CC1S/C(=N\N=C\c2ccc(C)o2)NC1=O	ZINC000006499472	181346400	/nfs/dbraw/zinc/34/64/00/181346400.db2.gz	RWVBYLVJFXBJTR-XVBMGZJVSA-N	0	2	308.363	1.036	50	30		DDEALN
COc1ccc(CCn2c(O)cc(C)c(C#N)c2=O)cc1OC	ZINC000006881231	181399874	/nfs/dbraw/zinc/39/98/74/181399874.db2.gz	UHSGTVVDGNGTKC-UHFFFAOYSA-N	0	2	314.341	1.994	50	30		DDEALN
O=C(C[C@H]1S/C(=N\Cc2ccccc2)NC1=O)NC1CC1	ZINC000007715026	527184264	/nfs/dbraw/zinc/18/42/64/527184264.db2.gz	YLYHZGWQIFETDQ-GFCCVEGCSA-N	0	2	303.387	1.443	50	30		DDEALN
C#CCN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O	ZINC000012342664	190635250	/nfs/dbraw/zinc/63/52/50/190635250.db2.gz	VXOBUURJVCGZEA-YRNVUSSQSA-N	0	2	304.283	1.970	50	30		DDEALN
C#CCN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2O)C1=O	ZINC000004550178	181124023	/nfs/dbraw/zinc/12/40/23/181124023.db2.gz	IAXXIOYQLHVTMU-XFFZJAGNSA-N	0	2	304.283	1.970	50	30		DDEALN
CC(C)(C)C(=O)NCCC(=O)NS(=O)(=O)c1cccnc1	ZINC000042323281	418420834	/nfs/dbraw/zinc/42/08/34/418420834.db2.gz	NIBDGUVTCSMCHO-UHFFFAOYSA-N	0	2	313.379	1.279	50	30		DDEALN
CCn1c(=O)c2ccc(C(=O)N[C@H](C)CC#N)cc2[nH]c1=S	ZINC000103469577	418496113	/nfs/dbraw/zinc/49/61/13/418496113.db2.gz	FSHHGBPZKGUCPB-SECBINFHSA-N	0	2	316.386	1.737	50	30		DDEALN
COc1ccc(C=NNc2nnc(C(C)(C)C)c(=O)[nH]2)cc1O	ZINC000004136558	181077027	/nfs/dbraw/zinc/07/70/27/181077027.db2.gz	KAUNQAPUEHHKPK-LZYBPNLTSA-N	0	2	317.349	1.623	50	30		DDEALN
N#Cc1nc2nc(SCC(=O)c3ccccc3)nc(N)c2[nH]1	ZINC000001237420	406664833	/nfs/dbraw/zinc/66/48/33/406664833.db2.gz	JCQBZMJKTRPACH-UHFFFAOYSA-N	0	2	310.342	1.782	50	30		DDEALN
CCC/N=C1/NC(=O)[C@H](CC(=O)NCc2ccccc2)S1	ZINC000021133300	521658987	/nfs/dbraw/zinc/65/89/87/521658987.db2.gz	WVVSJXSZXKFNEJ-LBPRGKRZSA-N	0	2	305.403	1.691	50	30		DDEALN
Cc1ccc(S(=O)(=O)N=C(O)NCCc2ccccn2)cc1	ZINC000019927587	352169618	/nfs/dbraw/zinc/16/96/18/352169618.db2.gz	LGQWVFKFPUNYCG-UHFFFAOYSA-N	0	2	319.386	1.825	50	30		DDEALN
CNc1nc(N=NCc2cc([N+](=O)[O-])ccc2O)ncc1F	ZINC000023382730	182359463	/nfs/dbraw/zinc/35/94/63/182359463.db2.gz	BWLYQRZSFBIOQQ-FZSIALSZSA-N	0	2	306.257	1.717	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2cccc(OC)c2)C(=O)N1C	ZINC000100865703	407308342	/nfs/dbraw/zinc/30/83/42/407308342.db2.gz	PDKJBPQQSOXFEE-BFWGRDPESA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1/S[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1C	ZINC000100865703	407308345	/nfs/dbraw/zinc/30/83/45/407308345.db2.gz	PDKJBPQQSOXFEE-BFWGRDPESA-N	0	2	307.375	1.583	50	30		DDEALN
CCOc1cc(C=Nn2cn[nH]c2=S)cc([N+](=O)[O-])c1O	ZINC000034738829	520643849	/nfs/dbraw/zinc/64/38/49/520643849.db2.gz	BSUAXDFXXYNWAN-WLRTZDKTSA-N	0	2	309.307	1.835	50	30		DDEALN
COc1cc(C=NNc2nnc(C(C)(C)C)c(=O)[nH]2)ccc1O	ZINC000027525694	406910808	/nfs/dbraw/zinc/91/08/08/406910808.db2.gz	CDCGDLKBKYAKLP-LZYBPNLTSA-N	0	2	317.349	1.623	50	30		DDEALN
CCCN(C)c1ccc(C(O)=C(C#N)C(=O)NCCOC)cc1	ZINC000101186693	418493990	/nfs/dbraw/zinc/49/39/90/418493990.db2.gz	HSVZZOCQQPCVKN-HNNXBMFYSA-N	0	2	317.389	1.618	50	30		DDEALN
C/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O	ZINC000101161113	277732086	/nfs/dbraw/zinc/73/20/86/277732086.db2.gz	SNIVINKGLOATLY-VCHYOVAHSA-N	0	2	313.357	1.419	50	30		DDEALN
COC(=O)c1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1	ZINC000105639693	194117118	/nfs/dbraw/zinc/11/71/18/194117118.db2.gz	PCIJAHIZZCTVCY-GTBONMDNSA-N	0	2	314.293	1.701	50	30		DDEALN
COc1ccccc1[C@H](C#N)NC(=O)c1cccc2[nH]nnc21	ZINC000170603072	407447660	/nfs/dbraw/zinc/44/76/60/407447660.db2.gz	PZGVFXUVLADVAT-ZDUSSCGKSA-N	0	2	307.313	1.961	50	30		DDEALN
N#CC(C(=O)[C@@H]1CC(=O)N(CC2CC2)C1)=C(O)c1ccccc1	ZINC000100827959	418493392	/nfs/dbraw/zinc/49/33/92/418493392.db2.gz	VICXGEKRTLYUMN-HUUCEWRRSA-N	0	2	310.353	1.837	50	30		DDEALN
CCN(CC)c1ccc(C=C2C(=O)NC(=O)N=C2NN)cc1	ZINC000025559190	520880074	/nfs/dbraw/zinc/88/00/74/520880074.db2.gz	KVXNYHZDYIHXPG-FMIVXFBMSA-N	0	2	301.350	1.232	50	30		DDEALN
NN=C(Cc1nnc(-c2ccccc2N)[nH]c1=O)c1ccccc1	ZINC000254566219	407467844	/nfs/dbraw/zinc/46/78/44/407467844.db2.gz	HTNYKZYBUHCZOP-UHFFFAOYSA-N	0	2	320.356	1.732	50	30		DDEALN
N#Cc1ccccc1NC(=O)C[C@H]([NH2+]Cc1ccco1)C(=O)[O-]	ZINC000004484320	181112831	/nfs/dbraw/zinc/11/28/31/181112831.db2.gz	LPJIGBHOMXMUQX-AWEZNQCLSA-N	0	2	313.313	1.723	50	30		DDEALN
O=C(N[C@@H]1C/C(=N/O)c2cc3c(cc21)OCO3)C(F)(F)F	ZINC000006240113	303824173	/nfs/dbraw/zinc/82/41/73/303824173.db2.gz	VZPDHWQSJUAYNW-FAIFBIHDSA-N	0	2	302.208	1.717	50	30		DDEALN
CCCc1cc(=O)[nH]c(NN=Cc2ccc(O)c([N+](=O)[O-])c2)n1	ZINC000032511878	521344237	/nfs/dbraw/zinc/34/42/37/521344237.db2.gz	NRQSNVLLHSXYHS-OVCLIPMQSA-N	0	2	317.305	1.782	50	30		DDEALN
O=C1c2ccccc2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O	ZINC000001233385	406665302	/nfs/dbraw/zinc/66/53/02/406665302.db2.gz	IRHRKRWNRHEMRG-LZYBPNLTSA-N	0	2	311.253	1.931	50	30		DDEALN
CCOc1cccc(S(=O)(=O)Nc2c(C#N)cnn2CC)c1	ZINC000225707304	407600408	/nfs/dbraw/zinc/60/04/08/407600408.db2.gz	FHNAQPJUHZQRJR-UHFFFAOYSA-N	0	2	320.374	1.974	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C	ZINC000100454525	490592427	/nfs/dbraw/zinc/59/24/27/490592427.db2.gz	NYXHPFHXLCHMOS-IUDBQGPFSA-N	0	2	319.386	1.777	50	30		DDEALN
C/N=C1/S[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1C	ZINC000100454525	490592446	/nfs/dbraw/zinc/59/24/46/490592446.db2.gz	NYXHPFHXLCHMOS-IUDBQGPFSA-N	0	2	319.386	1.777	50	30		DDEALN
COCCn1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O	ZINC000002650172	406693114	/nfs/dbraw/zinc/69/31/14/406693114.db2.gz	VZHOOWCPHABBJC-UHFFFAOYSA-N	0	2	316.288	1.442	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C	ZINC000102958566	407329527	/nfs/dbraw/zinc/32/95/27/407329527.db2.gz	ULDSGZCTGQDGQA-DZOVYVGFSA-N	0	2	322.346	1.483	50	30		DDEALN
C/N=C1\S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C	ZINC000102958566	407329529	/nfs/dbraw/zinc/32/95/29/407329529.db2.gz	ULDSGZCTGQDGQA-DZOVYVGFSA-N	0	2	322.346	1.483	50	30		DDEALN
C=CC/N=C1/NC(=O)C(CC(=O)Nc2ccc(F)cc2)S1	ZINC000005382726	181237364	/nfs/dbraw/zinc/23/73/64/181237364.db2.gz	PMVTZHUXUOUUNC-NSHDSACASA-N	0	2	307.350	1.928	50	30		DDEALN
C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1	ZINC000005382726	181237365	/nfs/dbraw/zinc/23/73/65/181237365.db2.gz	PMVTZHUXUOUUNC-NSHDSACASA-N	0	2	307.350	1.928	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccccc2OC)C(=O)N1C	ZINC000013452622	406863569	/nfs/dbraw/zinc/86/35/69/406863569.db2.gz	BQLMIXRGGPNMEV-ICFTUWFRSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1\S[C@@H](CC(=O)Nc2ccccc2OC)C(=O)N1C	ZINC000013452622	406863573	/nfs/dbraw/zinc/86/35/73/406863573.db2.gz	BQLMIXRGGPNMEV-ICFTUWFRSA-N	0	2	307.375	1.583	50	30		DDEALN
COc1cc([N+](=O)[O-])cc(C=NNc2nc(C)cc(=O)[nH]2)c1O	ZINC000032511724	295027469	/nfs/dbraw/zinc/02/74/69/295027469.db2.gz	URNSOTGUHGZHQU-MKMNVTDBSA-N	0	2	319.277	1.147	50	30		DDEALN
NC(=S)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1	ZINC000035337456	527109734	/nfs/dbraw/zinc/10/97/34/527109734.db2.gz	LYRYBWMESAHDHZ-MKMNVTDBSA-N	0	2	306.303	1.728	50	30		DDEALN
Cc1csc([C@H](C#N)C(=O)CCn2cc([N+](=O)[O-])cn2)n1	ZINC000076020408	353391678	/nfs/dbraw/zinc/39/16/78/353391678.db2.gz	KFVKRLZJZRYADR-SNVBAGLBSA-N	0	2	305.319	1.823	50	30		DDEALN
N#Cc1cccc(S(=O)(=O)Nc2ccn(CC(F)F)n2)c1	ZINC000096452489	407267996	/nfs/dbraw/zinc/26/79/96/407267996.db2.gz	XZEVOVNKEYDCGD-UHFFFAOYSA-N	0	2	312.301	1.821	50	30		DDEALN
COC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1	ZINC000005238330	181220242	/nfs/dbraw/zinc/22/02/42/181220242.db2.gz	MPVHOJKFGVIUCC-UHFFFAOYSA-N	0	2	315.354	1.882	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccccc2OC)C(=O)N1C	ZINC000100865905	407308520	/nfs/dbraw/zinc/30/85/20/407308520.db2.gz	BQLMIXRGGPNMEV-AKCBPTIMSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1/S[C@@H](CC(=O)Nc2ccccc2OC)C(=O)N1C	ZINC000100865905	407308521	/nfs/dbraw/zinc/30/85/21/407308521.db2.gz	BQLMIXRGGPNMEV-AKCBPTIMSA-N	0	2	307.375	1.583	50	30		DDEALN
N#CC(C(=O)[C@@H]1CC(=O)N(CC2CC2)C1)=C(O)c1ccccc1	ZINC000100827964	418493498	/nfs/dbraw/zinc/49/34/98/418493498.db2.gz	VICXGEKRTLYUMN-CABCVRRESA-N	0	2	310.353	1.837	50	30		DDEALN
O=C1NC(=O)C(=NNc2ccc(Cl)cc2Cl)C(=O)N1	ZINC000004179701	304656328	/nfs/dbraw/zinc/65/63/28/304656328.db2.gz	GPMLMIYOUVHNAD-UHFFFAOYSA-N	0	2	301.089	1.127	50	30		DDEALN
Cc1nnc(NC(=S)N=Cc2ccc(N(C)C)cc2)[nH]c1=O	ZINC000005401585	181239537	/nfs/dbraw/zinc/23/95/37/181239537.db2.gz	DMBUCXLQOSYEHU-OVCLIPMQSA-N	0	2	316.390	1.355	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2cccc3c2OCO3)c(=O)o1	ZINC000044013249	183392888	/nfs/dbraw/zinc/39/28/88/183392888.db2.gz	SWLBIHBPBFAEKD-VBROQKIQSA-N	0	2	300.266	1.644	50	30		DDEALN
COC[C@H](C)NC(=O)C(C#N)=C(O)c1cn(C)c2ccccc12	ZINC000103503029	221493725	/nfs/dbraw/zinc/49/37/25/221493725.db2.gz	WFQQQCIPDIXSTH-AAEUAGOBSA-N	0	2	313.357	1.652	50	30		DDEALN
Cc1c(C=Nn2c(S)nnc(C)c2=O)c2ccccc2n1C	ZINC000334159066	354575651	/nfs/dbraw/zinc/57/56/51/354575651.db2.gz	WXNQRKJSVRDUEG-UHFFFAOYSA-N	0	2	313.386	1.918	50	30		DDEALN
Cc1nnc(S[C@H](C)C(=O)Nc2ccccc2C#N)[nH]c1=O	ZINC000024754716	182390052	/nfs/dbraw/zinc/39/00/52/182390052.db2.gz	TVYKTOYJRFVJDX-SECBINFHSA-N	0	2	315.358	1.877	50	30		DDEALN
C=CCn1c(C[N@H+]2CC[C@H](O)C[C@@H]2C(=O)[O-])nc2ccccc21	ZINC000065456745	184347663	/nfs/dbraw/zinc/34/76/63/184347663.db2.gz	DNTSSYVOOKBWOH-SWLSCSKDSA-N	0	2	315.373	1.632	50	30		DDEALN
C=CCn1c(C[N@@H+]2CC[C@H](O)C[C@@H]2C(=O)[O-])nc2ccccc21	ZINC000065456745	184347665	/nfs/dbraw/zinc/34/76/65/184347665.db2.gz	DNTSSYVOOKBWOH-SWLSCSKDSA-N	0	2	315.373	1.632	50	30		DDEALN
Cc1nnc(C)n1NC(O)=NS(=O)(=O)c1ccc(C)cc1	ZINC000002951037	406708161	/nfs/dbraw/zinc/70/81/61/406708161.db2.gz	ZBGHVAZIEPSYIM-UHFFFAOYSA-N	0	2	309.351	1.050	50	30		DDEALN
Cc1cccc(C(O)=C(C#N)C(=O)NC[C@H]2CCCO2)c1C	ZINC000103502319	418496769	/nfs/dbraw/zinc/49/67/69/418496769.db2.gz	JHEUDYLHWXMPRO-HIFRSBDPSA-N	0	2	300.358	1.921	50	30		DDEALN
COc1ccccc1[C@@H](C#N)NC(=O)c1cccc2[nH]nnc21	ZINC000170603070	407447226	/nfs/dbraw/zinc/44/72/26/407447226.db2.gz	PZGVFXUVLADVAT-CYBMUJFWSA-N	0	2	307.313	1.961	50	30		DDEALN
O=C1NC(=O)C(=NNc2cc(Cl)ccc2Cl)C(=O)N1	ZINC000004179704	304656550	/nfs/dbraw/zinc/65/65/50/304656550.db2.gz	DXHHYRGHSYZRPX-UHFFFAOYSA-N	0	2	301.089	1.127	50	30		DDEALN
N#C[C@H](C(=O)Cn1ccccc1=O)c1nnc2n1CCCCC2	ZINC000041509594	183195245	/nfs/dbraw/zinc/19/52/45/183195245.db2.gz	WAHJURCLSCQGLC-GFCCVEGCSA-N	0	2	311.345	1.043	50	30		DDEALN
CCOC(=O)[C@@H](C)Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1	ZINC000009227583	406804693	/nfs/dbraw/zinc/80/46/93/406804693.db2.gz	LXPZYDKPRJDWQV-MRVPVSSYSA-N	0	2	319.342	1.945	50	30		DDEALN
CCOC(=O)[C@H](C)Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1	ZINC000009227584	406805337	/nfs/dbraw/zinc/80/53/37/406805337.db2.gz	LXPZYDKPRJDWQV-QMMMGPOBSA-N	0	2	319.342	1.945	50	30		DDEALN
Cc1cc(C)nc(C(C#N)C(=O)CN2CCCCCC2=O)n1	ZINC000078442052	407029126	/nfs/dbraw/zinc/02/91/26/407029126.db2.gz	ASNASGZHEWUGAU-CYBMUJFWSA-N	0	2	300.362	1.672	50	30		DDEALN
Cc1cc(C)nc([C@H](C#N)C(=O)CN2CCCCCC2=O)n1	ZINC000078442052	407029130	/nfs/dbraw/zinc/02/91/30/407029130.db2.gz	ASNASGZHEWUGAU-CYBMUJFWSA-N	0	2	300.362	1.672	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C	ZINC000005638818	181267286	/nfs/dbraw/zinc/26/72/86/181267286.db2.gz	ULDSGZCTGQDGQA-WBNXYMAISA-N	0	2	322.346	1.483	50	30		DDEALN
C/N=C1/S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C	ZINC000005638818	181267289	/nfs/dbraw/zinc/26/72/89/181267289.db2.gz	ULDSGZCTGQDGQA-WBNXYMAISA-N	0	2	322.346	1.483	50	30		DDEALN
O=C1NC(=O)C(=NNc2ccc(-c3ccccc3)cc2)C(=O)N1	ZINC000006454377	181342005	/nfs/dbraw/zinc/34/20/05/181342005.db2.gz	LKUYMZKMTRBRRH-UHFFFAOYSA-N	0	2	308.297	1.488	50	30		DDEALN
CCNC(=O)C[C@@H]1S/C(=N/c2ccc(OC)cc2)N(C)C1=O	ZINC000012412039	406843860	/nfs/dbraw/zinc/84/38/60/406843860.db2.gz	YUEAJCVOURXNPL-FUYOWACXSA-N	0	2	321.402	1.783	50	30		DDEALN
CCNC(=O)CC1S/C(=N/c2ccc(OC)cc2)N(C)C1=O	ZINC000012412039	406843865	/nfs/dbraw/zinc/84/38/65/406843865.db2.gz	YUEAJCVOURXNPL-FUYOWACXSA-N	0	2	321.402	1.783	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)o1	ZINC000033477518	406961559	/nfs/dbraw/zinc/96/15/59/406961559.db2.gz	KSCGIEFVSSOWMY-NSRYLSIASA-N	0	2	300.266	1.644	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2ccc(OC)cc2)C(=O)N1C	ZINC000100865930	407308487	/nfs/dbraw/zinc/30/84/87/407308487.db2.gz	WKRSXOWECODOSU-AKCBPTIMSA-N	0	2	307.375	1.583	50	30		DDEALN
C/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1C	ZINC000100865930	407308489	/nfs/dbraw/zinc/30/84/89/407308489.db2.gz	WKRSXOWECODOSU-AKCBPTIMSA-N	0	2	307.375	1.583	50	30		DDEALN
C=CCN1CC[C@@]2(CN(Cc3[nH]cc[nH+]3)CC[N@H+]2C)CCC1=O	ZINC000107413745	407374859	/nfs/dbraw/zinc/37/48/59/407374859.db2.gz	KSLCLXBQFKUNCF-QGZVFWFLSA-N	0	2	317.437	1.094	50	30		DDEALN
Cc1sc(=O)n(CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)c1C	ZINC000072294078	191110633	/nfs/dbraw/zinc/11/06/33/191110633.db2.gz	PPTSMVCCLAYZNH-UHFFFAOYSA-N	0	2	316.346	1.022	50	30		DDEALN
COCCn1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O	ZINC000005860961	181290526	/nfs/dbraw/zinc/29/05/26/181290526.db2.gz	CDKXLQMGISXGPJ-UHFFFAOYSA-N	0	2	312.325	1.611	50	30		DDEALN
N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1cccs1	ZINC000221527248	539265319	/nfs/dbraw/zinc/26/53/19/539265319.db2.gz	OVKIFOJAZYPSMP-VDTYLAMSSA-N	0	2	304.356	1.718	50	30		DDEALN
N#C[C@H]1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1cccs1	ZINC000221527248	539265321	/nfs/dbraw/zinc/26/53/21/539265321.db2.gz	OVKIFOJAZYPSMP-VDTYLAMSSA-N	0	2	304.356	1.718	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccc(F)cc2F)C(=O)N1C	ZINC000003539426	181032206	/nfs/dbraw/zinc/03/22/06/181032206.db2.gz	AAYQZRDMHOADPE-VQZCRYCJSA-N	0	2	313.329	1.853	50	30		DDEALN
C/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1C	ZINC000003539426	181032208	/nfs/dbraw/zinc/03/22/08/181032208.db2.gz	AAYQZRDMHOADPE-VQZCRYCJSA-N	0	2	313.329	1.853	50	30		DDEALN
N#C[C@@H](C(=O)Cn1ccccc1=O)c1nnc2n1CCCCC2	ZINC000041509598	183195348	/nfs/dbraw/zinc/19/53/48/183195348.db2.gz	WAHJURCLSCQGLC-LBPRGKRZSA-N	0	2	311.345	1.043	50	30		DDEALN
N#CCCN(C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2	ZINC000071900176	406865381	/nfs/dbraw/zinc/86/53/81/406865381.db2.gz	QWYVANHJFWXDHV-NEPJUHHUSA-N	0	2	317.301	1.370	50	30		DDEALN
CCn1ncc(C#N)c1NS(=O)(=O)c1cccc(C#N)c1	ZINC000195573276	407468560	/nfs/dbraw/zinc/46/85/60/407468560.db2.gz	GCYRPCZHSBDLQD-UHFFFAOYSA-N	0	2	301.331	1.447	50	30		DDEALN
CCC/N=C1/NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1	ZINC000021133296	521659574	/nfs/dbraw/zinc/65/95/74/521659574.db2.gz	WVVSJXSZXKFNEJ-GFCCVEGCSA-N	0	2	305.403	1.691	50	30		DDEALN
O=C1NC(=O)C(=NNc2ccccc2Oc2ccccc2)C(=O)N1	ZINC000012346016	406842052	/nfs/dbraw/zinc/84/20/52/406842052.db2.gz	VCDXTQSNFWHHEF-UHFFFAOYSA-N	0	2	324.296	1.613	50	30		DDEALN
N#Cc1ccc(NS(=O)(=O)c2cc(F)cc(Cl)c2)nc1	ZINC000330031840	410523568	/nfs/dbraw/zinc/52/35/68/410523568.db2.gz	DWPDBDDNKAYNPX-UHFFFAOYSA-N	0	2	311.725	2.547	50	30		DDEALN
N#CC(C(=O)[C@H]1CC(=O)N(CC2CC2)C1)=C(O)c1ccccc1	ZINC000100827972	418493447	/nfs/dbraw/zinc/49/34/47/418493447.db2.gz	VICXGEKRTLYUMN-GJZGRUSLSA-N	0	2	310.353	1.837	50	30		DDEALN
CC(C)CNC(=O)C(C#N)=C([O-])c1ccc(-n2cc[nH+]c2)cc1	ZINC000101966186	418494404	/nfs/dbraw/zinc/49/44/04/418494404.db2.gz	QEOQZTXMHZDPTC-HNNXBMFYSA-N	0	2	310.357	1.967	50	30		DDEALN
N#CCCN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2	ZINC000071900178	406864886	/nfs/dbraw/zinc/86/48/86/406864886.db2.gz	QWYVANHJFWXDHV-VXGBXAGGSA-N	0	2	317.301	1.370	50	30		DDEALN
Cc1ccc(S(=O)(=O)N=C(O)N2C[C@@H](C)O[C@@H](C)C2)cc1	ZINC000018033871	406885570	/nfs/dbraw/zinc/88/55/70/406885570.db2.gz	QCOPOBCNXPBPIJ-TXEJJXNPSA-N	0	2	312.391	1.707	50	30		DDEALN
NC(=O)c1ccc(NC=C2C(=O)Oc3ccccc3C2=O)cc1	ZINC000004384857	181104778	/nfs/dbraw/zinc/10/47/78/181104778.db2.gz	MDADXQSWOPLLNN-LCYFTJDESA-N	0	2	308.293	1.883	50	30		DDEALN
COC[C@H](C)n1cc(C(=O)c2ccccc2O)cc(C#N)c1=O	ZINC000014139416	406870991	/nfs/dbraw/zinc/87/09/91/406870991.db2.gz	KFFSBNXMMOSBST-NSHDSACASA-N	0	2	312.325	1.864	50	30		DDEALN
CCSCCC(=O)NS(=O)(=O)c1c(C)nn(C)c1C	ZINC000048518435	418471763	/nfs/dbraw/zinc/47/17/63/418471763.db2.gz	BFOXUCJUSFMNNR-UHFFFAOYSA-N	0	2	305.425	1.825	50	30		DDEALN
COC[C@@H](C)NC(=O)C(C#N)=C(O)c1cn(C)c2ccccc12	ZINC000103503031	418496582	/nfs/dbraw/zinc/49/65/82/418496582.db2.gz	WFQQQCIPDIXSTH-YPMHNXCESA-N	0	2	313.357	1.652	50	30		DDEALN
N#CCCN(C(=O)[C@H]1C[C@@H]1[N+](=O)[O-])c1ccc2c(c1)OCCO2	ZINC000071900177	303151854	/nfs/dbraw/zinc/15/18/54/303151854.db2.gz	QWYVANHJFWXDHV-RYUDHWBXSA-N	0	2	317.301	1.370	50	30		DDEALN
Cc1nn(C(C)C)c(C)c1S(=O)(=O)Nc1ccnc(C#N)c1	ZINC000585128719	771960782	/nfs/dbraw/zinc/96/07/82/771960782.db2.gz	LQHPYKICNWTIQB-UHFFFAOYSA-N	0	2	319.390	1.570	50	30		DDEALN
CCCCNC(O)=NS(=O)(=O)c1ccc(C(=O)NC)cc1	ZINC000040116173	183037047	/nfs/dbraw/zinc/03/70/47/183037047.db2.gz	SJWZXXCZFDQVRL-UHFFFAOYSA-N	0	2	313.379	1.039	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000003543678	406719522	/nfs/dbraw/zinc/71/95/22/406719522.db2.gz	RIOIIMFXKJEUOW-BTKRWWFXSA-N	0	2	301.254	1.823	50	30		DDEALN
Cc1nn(C)c2nc(C)c(C(=O)Nc3nc(C#N)c(C#N)[nH]3)cc12	ZINC000032809376	302790299	/nfs/dbraw/zinc/79/02/99/302790299.db2.gz	AUGOLWFBMDTKOR-UHFFFAOYSA-N	0	2	320.316	1.304	50	30		DDEALN
CCCCNC(O)=NS(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000040116209	183036923	/nfs/dbraw/zinc/03/69/23/183036923.db2.gz	OLCRGRFVLMFBHJ-UHFFFAOYSA-N	0	2	314.363	1.450	50	30		DDEALN
C/N=C1\S[C@@H](CC(=O)NCCc2ccccc2)C(=O)N1C	ZINC000006651470	406738593	/nfs/dbraw/zinc/73/85/93/406738593.db2.gz	XEXUDGUZYYTKJO-SUQMRRJOSA-N	0	2	305.403	1.295	50	30		DDEALN
CCNC(=O)C[C@H]1SC(=Nc2ccc(OC)cc2)N(C)C1=O	ZINC000252640450	408806932	/nfs/dbraw/zinc/80/69/32/408806932.db2.gz	YUEAJCVOURXNPL-GFCCVEGCSA-N	0	2	321.402	1.783	50	30		DDEALN
CCNC(=O)CC1SC(=Nc2ccc(OC)cc2)N(C)C1=O	ZINC000252640450	408806933	/nfs/dbraw/zinc/80/69/33/408806933.db2.gz	YUEAJCVOURXNPL-GFCCVEGCSA-N	0	2	321.402	1.783	50	30		DDEALN
O=C(NS(=O)(=O)c1cccnc1)c1ccc2c(c1)OCO2	ZINC000042323064	183253881	/nfs/dbraw/zinc/25/38/81/183253881.db2.gz	HVACDMDOBVSKET-UHFFFAOYSA-N	0	2	306.299	1.504	50	30		DDEALN
C=CCOC(=O)c1[nH]c2c(c1C)C(O)=C(C(=O)OC)[C@@H](C)C2	ZINC000002499367	406689244	/nfs/dbraw/zinc/68/92/44/406689244.db2.gz	WDEOGJQPVWYFDC-KWQFWETISA-N	0	2	305.330	1.830	50	30		DDEALN
CCNC(=O)C[C@@H]1SC(=NN=Cc2ccc(C)o2)NC1=O	ZINC000252627553	408806657	/nfs/dbraw/zinc/80/66/57/408806657.db2.gz	RWVBYLVJFXBJTR-JTQLQIEISA-N	0	2	308.363	1.876	50	30		DDEALN
CCNC(=O)CC1SC(=NN=Cc2ccc(C)o2)NC1=O	ZINC000252627553	408806660	/nfs/dbraw/zinc/80/66/60/408806660.db2.gz	RWVBYLVJFXBJTR-JTQLQIEISA-N	0	2	308.363	1.876	50	30		DDEALN
N#CC(C(=O)[C@H]1CC(=O)N(CC2CC2)C1)=C(O)c1ccccc1	ZINC000100827968	418493405	/nfs/dbraw/zinc/49/34/05/418493405.db2.gz	VICXGEKRTLYUMN-LSDHHAIUSA-N	0	2	310.353	1.837	50	30		DDEALN
CO[C@@H]1[C@H](c2ccccc2)[C@@H](C#N)C(=O)N[C@]1(O)c1ccccc1	ZINC000101357025	539178423	/nfs/dbraw/zinc/17/84/23/539178423.db2.gz	ZUVBQDBYJLRWPW-MTNOOBJLSA-N	0	2	322.364	1.900	50	30		DDEALN
N#C[C@@H]1C(=O)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1	ZINC000006667768	181367976	/nfs/dbraw/zinc/36/79/76/181367976.db2.gz	NFGHAKSXFCUBMH-DTWKUNHWSA-N	0	2	315.720	1.229	50	30		DDEALN
N#CC1C(=O)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1	ZINC000006667768	181367977	/nfs/dbraw/zinc/36/79/77/181367977.db2.gz	NFGHAKSXFCUBMH-DTWKUNHWSA-N	0	2	315.720	1.229	50	30		DDEALN
COc1cccc(C=Nc2cccc3c(=O)[nH][nH]c(=O)c23)c1O	ZINC000013126879	181831293	/nfs/dbraw/zinc/83/12/93/181831293.db2.gz	MBGKJUFCKDORAQ-CAOOACKPSA-N	0	2	311.297	1.681	50	30		DDEALN
COc1cccc(C=CC(=O)c2c(O)cc(C)oc2=O)c1OC	ZINC000035684750	406974251	/nfs/dbraw/zinc/97/42/51/406974251.db2.gz	DFWZOLGLAVMLAW-ZPIQOJFGSA-N	0	2	316.309	1.932	50	30		DDEALN
CC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc([N+](=O)[O-])ccc1O	ZINC000036184056	406977094	/nfs/dbraw/zinc/97/70/94/406977094.db2.gz	UIRCKPHBIJHYNK-GFCCVEGCSA-N	0	2	307.331	1.682	50	30		DDEALN
C/N=C1\S[C@H](CC(=O)NCCc2ccccc2)C(=O)N1C	ZINC000006651475	406739489	/nfs/dbraw/zinc/73/94/89/406739489.db2.gz	XEXUDGUZYYTKJO-KXEGMRRWSA-N	0	2	305.403	1.295	50	30		DDEALN
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1N=Cc1ccncc1	ZINC000013689486	406866639	/nfs/dbraw/zinc/86/66/39/406866639.db2.gz	YRSSRQMKCKXQAB-AWQFTUOYSA-N	0	2	318.340	1.504	50	30		DDEALN
CCOC(=O)NC(=O)C(=NNc1ccc(Cl)cc1)C(C)=O	ZINC000100326901	407307657	/nfs/dbraw/zinc/30/76/57/407307657.db2.gz	ODJAHYQAIZKWGM-BOPFTXTBSA-N	0	2	311.725	1.970	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C	ZINC000100633725	407308227	/nfs/dbraw/zinc/30/82/27/407308227.db2.gz	JIOBBHALQVZNCZ-KXEGMRRWSA-N	0	2	320.418	1.641	50	30		DDEALN
C/N=C1\S[C@H](CC(=O)Nc2ccc(N(C)C)cc2)C(=O)N1C	ZINC000100633725	407308228	/nfs/dbraw/zinc/30/82/28/407308228.db2.gz	JIOBBHALQVZNCZ-KXEGMRRWSA-N	0	2	320.418	1.641	50	30		DDEALN
Cn1cc(S(=O)(=O)NC(=O)CCCOc2ccccc2)cn1	ZINC000048648628	527282712	/nfs/dbraw/zinc/28/27/12/527282712.db2.gz	VJKDZKQJUMVIPE-UHFFFAOYSA-N	0	2	323.374	1.925	50	30		DDEALN
CO[C@@H]1[C@H](c2ccccc2)[C@H](C#N)C(=O)N[C@@]1(O)c1ccccc1	ZINC000101357015	539178417	/nfs/dbraw/zinc/17/84/17/539178417.db2.gz	ZUVBQDBYJLRWPW-DODZYUBVSA-N	0	2	322.364	1.900	50	30		DDEALN
CN1CC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1C(=O)[O-]	ZINC000106703760	290047706	/nfs/dbraw/zinc/04/77/06/290047706.db2.gz	AJWIXBSGZVKVDV-MRXNPFEDSA-N	0	2	316.401	1.010	50	30		DDEALN
CN1CC[N@@H+](Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1C(=O)[O-]	ZINC000106703760	290047709	/nfs/dbraw/zinc/04/77/09/290047709.db2.gz	AJWIXBSGZVKVDV-MRXNPFEDSA-N	0	2	316.401	1.010	50	30		DDEALN
C=CCS(=O)(=O)N1CCO[C@H](Cc2cccc(OC)c2)C1	ZINC000012439899	181762826	/nfs/dbraw/zinc/76/28/26/181762826.db2.gz	FYKVCSGOPAQNPD-OAHLLOKOSA-N	0	2	311.403	1.454	50	30		DDEALN
CC(NN=c1[nH]c2ccccc2s1)=C1C(=O)NC(=O)NC1=O	ZINC000012362217	406841950	/nfs/dbraw/zinc/84/19/50/406841950.db2.gz	OXJBOTCXFUIYSI-FMQZQXMHSA-N	0	2	317.330	1.066	50	30		DDEALN
N#CC(C(=O)N1CCCC1)=C([O-])c1ccc(N2CCCC2)[nH+]c1	ZINC000102293970	353925481	/nfs/dbraw/zinc/92/54/81/353925481.db2.gz	RKAMLSKSQMSBHO-AWEZNQCLSA-N	0	2	312.373	1.627	50	30		DDEALN
N#Cc1ccccc1NC(=O)C[C@@H]([NH2+]Cc1ccco1)C(=O)[O-]	ZINC000004484322	181113561	/nfs/dbraw/zinc/11/35/61/181113561.db2.gz	LPJIGBHOMXMUQX-CQSZACIVSA-N	0	2	313.313	1.723	50	30		DDEALN
CC(C)(C)c1nnc(NN=Cc2cccc([N+](=O)[O-])c2)[nH]c1=O	ZINC000005976740	181302783	/nfs/dbraw/zinc/30/27/83/181302783.db2.gz	YNSKWTCJGMZAEH-OVCLIPMQSA-N	0	2	316.321	1.817	50	30		DDEALN
O=C(CC1=C(c2ccccc2)CCC1=O)NCc1n[nH]c(=O)[nH]1	ZINC000426604695	419515951	/nfs/dbraw/zinc/51/59/51/419515951.db2.gz	ZHTDZCKKNLQYIT-UHFFFAOYSA-N	0	2	312.329	1.333	50	30		DDEALN
COc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC	ZINC000003095543	295052269	/nfs/dbraw/zinc/05/22/69/295052269.db2.gz	ZVMHOGGYUSRRSF-NBUZRDOWSA-N	0	2	316.309	1.932	50	30		DDEALN
N#Cc1nc(NC(=O)C[C@@H]2OCCc3ccccc32)[nH]c1C#N	ZINC000115709200	407703404	/nfs/dbraw/zinc/70/34/04/407703404.db2.gz	WNTFAYRIWPTLRZ-AWEZNQCLSA-N	0	2	307.313	1.796	50	30		DDEALN
COc1cccc(C=Nc2cccc3c(=O)[nH][nH]c(=O)c23)c1O	ZINC000252461413	408795317	/nfs/dbraw/zinc/79/53/17/408795317.db2.gz	MBGKJUFCKDORAQ-UHFFFAOYSA-N	0	2	311.297	1.681	50	30		DDEALN
O=C(CCOCC(F)(F)F)NS(=O)(=O)c1cccnc1	ZINC000048532897	418472387	/nfs/dbraw/zinc/47/23/87/418472387.db2.gz	DUHLMFAHTAKMML-UHFFFAOYSA-N	0	2	312.269	1.696	50	30		DDEALN
CC(=O)ONc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1	ZINC000034645124	352293270	/nfs/dbraw/zinc/29/32/70/352293270.db2.gz	ZKPJOXMWMFKNOJ-UHFFFAOYSA-N	0	2	311.319	1.674	50	30		DDEALN
C=CC[C@]1(C(=O)[O-])CCCN(c2cc(NCCO)[nH+]cn2)C1	ZINC000091382184	193048696	/nfs/dbraw/zinc/04/86/96/193048696.db2.gz	PGJAIXFTZQRWJS-HNNXBMFYSA-N	0	2	306.366	1.128	50	30		DDEALN
C=CC[C@]1(C(=O)[O-])CCCN(c2cc(NCCO)nc[nH+]2)C1	ZINC000091382184	193048698	/nfs/dbraw/zinc/04/86/98/193048698.db2.gz	PGJAIXFTZQRWJS-HNNXBMFYSA-N	0	2	306.366	1.128	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000003543679	406718333	/nfs/dbraw/zinc/71/83/33/406718333.db2.gz	RIOIIMFXKJEUOW-GBXSZLQWSA-N	0	2	301.254	1.823	50	30		DDEALN
CC(=O)N1NC(=N)C(=NNc2cccc(C(F)(F)F)c2)C1=N	ZINC000005830678	181287719	/nfs/dbraw/zinc/28/77/19/181287719.db2.gz	KHXJGDLVFIWUFW-SAGQRINUSA-N	0	2	312.255	1.795	50	30		DDEALN
N#C[C@H]1C(=O)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1	ZINC000006667766	181367907	/nfs/dbraw/zinc/36/79/07/181367907.db2.gz	NFGHAKSXFCUBMH-RKDXNWHRSA-N	0	2	315.720	1.229	50	30		DDEALN
N#CC1C(=O)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1	ZINC000006667766	181367910	/nfs/dbraw/zinc/36/79/10/181367910.db2.gz	NFGHAKSXFCUBMH-RKDXNWHRSA-N	0	2	315.720	1.229	50	30		DDEALN
C#CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	ZINC000018837885	182102614	/nfs/dbraw/zinc/10/26/14/182102614.db2.gz	LCPAFEIUFKHYPA-UHFFFAOYSA-N	0	2	320.395	1.912	50	30		DDEALN
COC[C@H](C)NC(=O)C(C#N)=C(O)c1cn(C)c2ccccc12	ZINC000103503034	418496786	/nfs/dbraw/zinc/49/67/86/418496786.db2.gz	WFQQQCIPDIXSTH-WCQYABFASA-N	0	2	313.357	1.652	50	30		DDEALN
CCCOc1ccc(C(=O)NC2=NC(=O)CN2)cc1OCC	ZINC000057869474	184059520	/nfs/dbraw/zinc/05/95/20/184059520.db2.gz	XQOLTPHXSWGOOB-UHFFFAOYSA-N	0	2	305.334	1.665	50	30		DDEALN
COc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)c(OC)c1	ZINC000022227829	182313832	/nfs/dbraw/zinc/31/38/32/182313832.db2.gz	OGBAFEPEXYKLNH-YERXGYGTSA-N	0	2	316.309	1.932	50	30		DDEALN
O=c1[nH]ncc(NN=Cc2ccc(O)c([N+](=O)[O-])c2)c1Cl	ZINC000009088436	406803254	/nfs/dbraw/zinc/80/32/54/406803254.db2.gz	WUVOGTSGMTVCGA-YIXHJXPBSA-N	0	2	309.669	1.895	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000106111935	407358217	/nfs/dbraw/zinc/35/82/17/407358217.db2.gz	RIOIIMFXKJEUOW-ZBKLQPJUSA-N	0	2	301.254	1.823	50	30		DDEALN
CC/N=C1\NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1	ZINC000007736107	520206495	/nfs/dbraw/zinc/20/64/95/520206495.db2.gz	UKPUDVJFEDHXIW-LBPRGKRZSA-N	0	2	305.403	1.343	50	30		DDEALN
Cc1ccc(C#N)cc1S(=O)(=O)Nc1ccc2nn[nH]c2c1	ZINC000084190110	353717985	/nfs/dbraw/zinc/71/79/85/353717985.db2.gz	DVDZBKVSAVCOCG-UHFFFAOYSA-N	0	2	313.342	1.939	50	30		DDEALN
CCOC(=O)NC(=O)C(=NNc1cccc(OC)c1)C(C)=O	ZINC000100219644	407307692	/nfs/dbraw/zinc/30/76/92/407307692.db2.gz	IQLCTARDFAMVJU-SFQUDFHCSA-N	0	2	307.306	1.325	50	30		DDEALN
N#Cc1nc(NC(=O)C[C@H]2OCCc3ccccc32)[nH]c1C#N	ZINC000115709197	407702942	/nfs/dbraw/zinc/70/29/42/407702942.db2.gz	WNTFAYRIWPTLRZ-CQSZACIVSA-N	0	2	307.313	1.796	50	30		DDEALN
N#Cc1cc2c(nc1N1CCCn3nc(CO)cc3C1)CCCC2	ZINC000217162321	201511244	/nfs/dbraw/zinc/51/12/44/201511244.db2.gz	DIXVNCJDCPVXML-UHFFFAOYSA-N	0	2	323.400	1.931	50	30		DDEALN
CCOC(=O)NC(=O)C(=NNc1ccc(F)cc1F)C(C)=O	ZINC000252427809	222244443	/nfs/dbraw/zinc/24/44/43/222244443.db2.gz	GSLVVRBEBZFAOE-UHFFFAOYSA-N	0	2	313.260	1.594	50	30		DDEALN
N#Cc1nc(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)[nH]c1C#N	ZINC000076990363	303216735	/nfs/dbraw/zinc/21/67/35/303216735.db2.gz	SUQPMYUAIHCJLQ-UHFFFAOYSA-N	0	2	316.664	1.967	50	30		DDEALN
COc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1O	ZINC000003582075	181037003	/nfs/dbraw/zinc/03/70/03/181037003.db2.gz	MJFBBCSMLFBFJO-SJDLMVEWSA-N	0	2	302.282	1.629	50	30		DDEALN
CC(C)(C)OC(=O)N=C(NCCO)NC(=O)OC(C)(C)C	ZINC000019045084	182103603	/nfs/dbraw/zinc/10/36/03/182103603.db2.gz	NHRGPOQWQFSEOH-UHFFFAOYSA-N	0	2	303.359	1.589	50	30		DDEALN
C#CCN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O	ZINC000012342691	406841697	/nfs/dbraw/zinc/84/16/97/406841697.db2.gz	RADBCVIGCIMXJB-JXMROGBWSA-N	0	2	304.283	1.970	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)o1	ZINC000033477520	406962097	/nfs/dbraw/zinc/96/20/97/406962097.db2.gz	KSCGIEFVSSOWMY-HKLWWIALSA-N	0	2	300.266	1.644	50	30		DDEALN
Cc1cc(O)c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	ZINC000106111939	407358425	/nfs/dbraw/zinc/35/84/25/407358425.db2.gz	RIOIIMFXKJEUOW-HJHHMULASA-N	0	2	301.254	1.823	50	30		DDEALN
CCCN(C)c1ccc(C(O)=C(C#N)C(=O)NCCOC)cc1	ZINC000101186689	418493669	/nfs/dbraw/zinc/49/36/69/418493669.db2.gz	HSVZZOCQQPCVKN-OAHLLOKOSA-N	0	2	317.389	1.618	50	30		DDEALN
N#Cc1c(N)nc2c(c1-c1c[nH]c[nH+]1)CCc1occ(C(=O)[O-])c1-2	ZINC000071404015	269948742	/nfs/dbraw/zinc/94/87/42/269948742.db2.gz	DLHQNRVBQWPXAE-UHFFFAOYSA-N	0	2	321.296	1.982	50	30		DDEALN
NC(=S)N1N=C(c2ccccc2)C(=NNc2ccccc2)C1=O	ZINC000100543918	407307832	/nfs/dbraw/zinc/30/78/32/407307832.db2.gz	LKZYHNJVQVGWKL-XMHGGMMESA-N	0	2	323.381	1.945	50	30		DDEALN
O=C(NS(=O)(=O)c1cccnc1)c1ccc2c(c1)CCO2	ZINC000048532554	418472695	/nfs/dbraw/zinc/47/26/95/418472695.db2.gz	HOPQVWFDADZBGL-UHFFFAOYSA-N	0	2	304.327	1.710	50	30		DDEALN
COc1cccc(C=CC(=O)c2c(O)cc(C)oc2=O)c1OC	ZINC000023324634	182357401	/nfs/dbraw/zinc/35/74/01/182357401.db2.gz	DFWZOLGLAVMLAW-KIUWMYQTSA-N	0	2	316.309	1.932	50	30		DDEALN
CCOC(=O)CSc1nnc(N[NH+]=Cc2ccc(O)cc2)[n-]1	ZINC000020167744	520811014	/nfs/dbraw/zinc/81/10/14/520811014.db2.gz	VWKJLGBMVMFJQT-VGOFMYFVSA-N	0	2	321.362	1.612	50	30		DDEALN
O=C1NC(=O)C(=NNc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1	ZINC000016385325	406881897	/nfs/dbraw/zinc/88/18/97/406881897.db2.gz	SFBGKYZNMOVLRV-UHFFFAOYSA-N	0	2	311.641	1.222	50	30		DDEALN
Cc1[n-]n(C[NH+]2CCCCC2)c(=O)c1N=Nc1cccnc1	ZINC000013408179	406861412	/nfs/dbraw/zinc/86/14/12/406861412.db2.gz	IGCSKYLEXXRXQU-JXAWBTAJSA-N	0	2	300.366	1.511	50	30		DDEALN
CCc1nc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)no1	ZINC000097047036	185402866	/nfs/dbraw/zinc/40/28/66/185402866.db2.gz	KBAVAIQEWRZLRC-UHFFFAOYSA-N	0	2	312.738	1.958	50	30		DDEALN
C/N=C1/SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C	ZINC000005638816	181267415	/nfs/dbraw/zinc/26/74/15/181267415.db2.gz	ULDSGZCTGQDGQA-NJERVBSYSA-N	0	2	322.346	1.483	50	30		DDEALN
C/N=C1/S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C	ZINC000005638816	181267417	/nfs/dbraw/zinc/26/74/17/181267417.db2.gz	ULDSGZCTGQDGQA-NJERVBSYSA-N	0	2	322.346	1.483	50	30		DDEALN
CC(C)(O)C#Cc1ccc(C[N@@H+]2CCO[C@H](C(=O)[O-])C2)s1	ZINC000828488895	759652553	/nfs/dbraw/zinc/65/25/53/759652553.db2.gz	FLTRYWOTSRWGPP-ZDUSSCGKSA-N	0	2	309.387	1.156	50	30		DDEALN
CC(C)(O)C#Cc1ccc(C[N@H+]2CCO[C@H](C(=O)[O-])C2)s1	ZINC000828488895	759652556	/nfs/dbraw/zinc/65/25/56/759652556.db2.gz	FLTRYWOTSRWGPP-ZDUSSCGKSA-N	0	2	309.387	1.156	50	30		DDEALN
CC(=O)Nc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1	ZINC000221984574	201598522	/nfs/dbraw/zinc/59/85/22/201598522.db2.gz	CRUKFGFDBWHPKO-SBSDFTTDSA-N	0	2	313.309	1.873	50	30		DDEALN
CNC(=O)C[C@H]1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O	ZINC000020157596	182193039	/nfs/dbraw/zinc/19/30/39/182193039.db2.gz	HMCBNLMNLCOFCQ-SUDUWZNWSA-N	0	2	322.365	1.273	50	30		DDEALN
CNC(=O)CC1S/C(=N/N=C(\C)c2ccc(F)cc2)NC1=O	ZINC000020157596	182193042	/nfs/dbraw/zinc/19/30/42/182193042.db2.gz	HMCBNLMNLCOFCQ-SUDUWZNWSA-N	0	2	322.365	1.273	50	30		DDEALN
COc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)c(OC)c1	ZINC000022227832	182313534	/nfs/dbraw/zinc/31/35/34/182313534.db2.gz	OGBAFEPEXYKLNH-BIENSFFJSA-N	0	2	316.309	1.932	50	30		DDEALN
CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC#N)cc2[nH]c1=S	ZINC000103469575	418496610	/nfs/dbraw/zinc/49/66/10/418496610.db2.gz	FSHHGBPZKGUCPB-VIFPVBQESA-N	0	2	316.386	1.737	50	30		DDEALN
N#Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)c(N)[nH]c1=O	ZINC000004002834	303185775	/nfs/dbraw/zinc/18/57/75/303185775.db2.gz	RLBOYZWCNDHMNA-UHFFFAOYSA-N	0	2	309.734	1.727	50	30		DDEALN
CC(C)(C)c1nnc(NN=Cc2ccccc2[N+](=O)[O-])[nH]c1=O	ZINC000006186866	181318534	/nfs/dbraw/zinc/31/85/34/181318534.db2.gz	YJZOSIRZYYEDLV-OVCLIPMQSA-N	0	2	316.321	1.817	50	30		DDEALN
C/N=C1\SC(CC(=O)Nc2ccc(F)cc2F)C(=O)N1C	ZINC000003539424	181031914	/nfs/dbraw/zinc/03/19/14/181031914.db2.gz	AAYQZRDMHOADPE-JITTUONFSA-N	0	2	313.329	1.853	50	30		DDEALN
C/N=C1\S[C@H](CC(=O)Nc2ccc(F)cc2F)C(=O)N1C	ZINC000003539424	181031918	/nfs/dbraw/zinc/03/19/18/181031918.db2.gz	AAYQZRDMHOADPE-JITTUONFSA-N	0	2	313.329	1.853	50	30		DDEALN
COCCCn1cc(C(=O)c2ccccc2O)cc(C#N)c1=O	ZINC000003887250	181053195	/nfs/dbraw/zinc/05/31/95/181053195.db2.gz	VIBACRXKIDPXLU-UHFFFAOYSA-N	0	2	312.325	1.693	50	30		DDEALN
CCOC(=O)C(C#N)N=Nc1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000004071031	696010061	/nfs/dbraw/zinc/01/00/61/696010061.db2.gz	DJCILPVBJGYEGA-UHFFFAOYSA-N	0	2	320.261	1.221	50	30		DDEALN