smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N=C(N)NN=Cc1ccc([O-])c(I)c1	ZINC000098087433	395762102	/nfs/dbraw/zinc/76/21/02/395762102.db2.gz	IPBFJFDUCSGGFG-QCDXTXTGSA-N	-1	3	304.091	0.814	50	30		DCEAHM
COCC(=O)[N-]C1=NN2C(=NC(=O)C[C@@H]2c2ccccc2)N1	ZINC000001274968	292081645	/nfs/dbraw/zinc/08/16/45/292081645.db2.gz	UCHKFSLBPPVMPV-SNVBAGLBSA-N	-1	3	301.306	0.793	50	30		DCEAHM
C#Cc1cccc(NC(=O)CN(C)c2nc3nncc-3c(O)[n-]2)c1	ZINC000225506172	416327757	/nfs/dbraw/zinc/32/77/57/416327757.db2.gz	JKRCUZZXTCAERY-UHFFFAOYSA-N	-1	3	322.328	0.702	50	30		DCEAHM
C=CCCCS(=O)(=O)[N-]c1ccc(S(N)(=O)=O)nc1	ZINC000585129618	766291097	/nfs/dbraw/zinc/29/10/97/766291097.db2.gz	PQAIRSUUNHIFIL-UHFFFAOYSA-N	-1	3	305.381	0.437	50	30		DCEAHM
CN(CC(=O)Nc1nnc(-c2ccccn2)[n-]1)S(C)(=O)=O	ZINC000058330369	184106120	/nfs/dbraw/zinc/10/61/20/184106120.db2.gz	XKIYPLBSNMDWSH-UHFFFAOYSA-N	-1	3	310.339	0.346	50	30		DCEAHM
CN(CC(=O)Nc1nc(-c2ccccn2)n[n-]1)S(C)(=O)=O	ZINC000058330369	184106121	/nfs/dbraw/zinc/10/61/21/184106121.db2.gz	XKIYPLBSNMDWSH-UHFFFAOYSA-N	-1	3	310.339	0.346	50	30		DCEAHM
CN(CC(=O)Nc1n[n-]c(-c2ccccn2)n1)S(C)(=O)=O	ZINC000058330369	184106122	/nfs/dbraw/zinc/10/61/22/184106122.db2.gz	XKIYPLBSNMDWSH-UHFFFAOYSA-N	-1	3	310.339	0.346	50	30		DCEAHM
O=C1CS/C(=N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)[N-]1	ZINC000001436824	395680797	/nfs/dbraw/zinc/68/07/97/395680797.db2.gz	JVBLVZQQQHQYCU-KGVSQERTSA-N	-1	3	308.275	0.876	50	30		DCEAHM
[O-]c1cc(O)ccc1C=NNC(=S)NCCN1CCOCC1	ZINC000254591913	396031966	/nfs/dbraw/zinc/03/19/66/396031966.db2.gz	CYBFZQOVBPAXGO-UHFFFAOYSA-N	-1	3	324.406	0.228	50	30		DCEAHM
CC[C@]1(C)NC(=O)N(N=Cc2c([O-])c(C)ncc2CO)C1=O	ZINC000254735489	396032239	/nfs/dbraw/zinc/03/22/39/396032239.db2.gz	HMKFDSOFSIIRDE-AWEZNQCLSA-N	-1	3	306.322	0.642	50	30		DCEAHM
N#Cc1cc(C#N)c(SCc2cc(=O)[n-]c(=O)[nH]2)nc1N	ZINC000018227766	182099354	/nfs/dbraw/zinc/09/93/54/182099354.db2.gz	KBERLHSHZPFPNO-UHFFFAOYSA-N	-1	3	300.303	0.076	50	30		DCEAHM
O=C(CN1CSCC1=O)Nc1nnc(-c2ccccn2)[n-]1	ZINC000053524322	395885106	/nfs/dbraw/zinc/88/51/06/395885106.db2.gz	LOKKMTRCGZBSEB-UHFFFAOYSA-N	-1	3	304.335	0.988	50	30		DCEAHM
O=C(CN1CSCC1=O)Nc1nc(-c2ccccn2)n[n-]1	ZINC000053524322	395885107	/nfs/dbraw/zinc/88/51/07/395885107.db2.gz	LOKKMTRCGZBSEB-UHFFFAOYSA-N	-1	3	304.335	0.988	50	30		DCEAHM
O=C(CN1CSCC1=O)Nc1n[n-]c(-c2ccccn2)n1	ZINC000053524322	395885109	/nfs/dbraw/zinc/88/51/09/395885109.db2.gz	LOKKMTRCGZBSEB-UHFFFAOYSA-N	-1	3	304.335	0.988	50	30		DCEAHM
CC(=O)C1=C([O-])C(=O)N(c2nnn(C)n2)[C@H]1c1cccs1	ZINC000000104159	395679819	/nfs/dbraw/zinc/67/98/19/395679819.db2.gz	VFNMQXKQKVYKPT-VIFPVBQESA-N	-1	3	305.319	0.761	50	30		DCEAHM
CC([O-])=C1C(=O)C(=O)N(c2nnn(C)n2)[C@H]1c1cccs1	ZINC000000104159	395679820	/nfs/dbraw/zinc/67/98/20/395679820.db2.gz	VFNMQXKQKVYKPT-VIFPVBQESA-N	-1	3	305.319	0.761	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccnn1C	ZINC000045959000	395769145	/nfs/dbraw/zinc/76/91/45/395769145.db2.gz	WRPFSSRKSUKZDV-UHFFFAOYSA-N	-1	3	313.361	0.846	50	30		DCEAHM
CSC(=Nn1cnnc1)[N-]S(=O)(=O)c1cccs1	ZINC000018031452	182090492	/nfs/dbraw/zinc/09/04/92/182090492.db2.gz	YEYXKDFILMWYNH-UHFFFAOYSA-N	-1	3	303.394	0.991	50	30		DCEAHM
CCOC(=O)C1=C([O-])[C@@H](OS(C)(=O)=O)CC2CC(C2)C1	ZINC000043198673	415216738	/nfs/dbraw/zinc/21/67/38/415216738.db2.gz	XLPXYGJILUKRIQ-LXKPXOPUSA-N	-1	3	304.364	0.900	50	30		DCEAHM
O=c1[n-]c(=O)c(N=Cc2cc3c(c([N+](=O)[O-])c2)OCO3)c[nH]1	ZINC000022782042	658003113	/nfs/dbraw/zinc/00/31/13/658003113.db2.gz	DRKYVBOJSSLSSN-QLKAYGNNSA-N	-1	3	304.218	0.451	50	30		DCEAHM
CCOC(=O)c1nc(S(=O)(=O)[N-][C@@H](C)C#N)c2ccccn21	ZINC000952992384	665861671	/nfs/dbraw/zinc/86/16/71/665861671.db2.gz	LOOXXQJDDUFCHC-VIFPVBQESA-N	-1	3	322.346	0.701	50	30		DCEAHM
CC1CCC2(CC1)N=C(N1CCN(C)CC1)NC([O-])=C2C#N	ZINC000012322844	181749656	/nfs/dbraw/zinc/74/96/56/181749656.db2.gz	CAMJBKNKKOEKAP-MFOWVQHXSA-N	-1	3	303.410	0.808	50	30		DCEAHM
C=C(C)CN1c2ccccc2[C@](O)(c2sc(N)nc2[O-])C1=O	ZINC000017878866	182087145	/nfs/dbraw/zinc/08/71/45/182087145.db2.gz	YLTTUKFHJIYEGS-ABAIWWIYSA-N	-1	3	317.370	0.754	50	30		DCEAHM
CC#CCC[N-]S(=O)(=O)c1ccccc1S(C)(=O)=O	ZINC000095996950	415567759	/nfs/dbraw/zinc/56/77/59/415567759.db2.gz	JSRMMJZUELXPNK-UHFFFAOYSA-N	-1	3	301.389	0.782	50	30		DCEAHM
COC(=O)[C@H](NC=O)[C@]([O-])(C#Cc1ccccc1)C(F)(F)F	ZINC000003078172	291765261	/nfs/dbraw/zinc/76/52/61/291765261.db2.gz	LXTBNYNTVFDQNY-WCQYABFASA-N	-1	3	315.247	0.619	50	30		DCEAHM
CN1CCN([C@@H](CC(=O)Nc2ccccc2C#N)C(=O)[O-])CC1	ZINC000022585070	395691903	/nfs/dbraw/zinc/69/19/03/395691903.db2.gz	DACCROHGTCLFCN-AWEZNQCLSA-N	-1	3	316.361	0.587	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCn1ccnc1	ZINC000053253874	395878863	/nfs/dbraw/zinc/87/88/63/395878863.db2.gz	QHFHMLRXCXPKLX-UHFFFAOYSA-N	-1	3	313.361	0.809	50	30		DCEAHM
C=C(C)CN1c2ccccc2[C@](O)(c2sc(N)nc2[O-])C1=O	ZINC000101385460	526608035	/nfs/dbraw/zinc/60/80/35/526608035.db2.gz	YLTTUKFHJIYEGS-NHYWBVRUSA-N	-1	3	317.370	0.754	50	30		DCEAHM
Nn1cnnc1N=NCc1cc(Br)c([O-])cc1O	ZINC000006828397	181395655	/nfs/dbraw/zinc/39/56/55/181395655.db2.gz	VFJOOIKHLYKMAG-KGVSQERTSA-N	-1	3	313.115	0.612	50	30		DCEAHM
CC1=NN(C(N)=S)C(=O)C1=N[N-]c1cc([N+](=O)[O-])ccc1F	ZINC000012412972	415150940	/nfs/dbraw/zinc/15/09/40/415150940.db2.gz	SVJDQMSWIXFOTB-DHDCSXOGSA-N	-1	3	324.297	0.964	50	30		DCEAHM
O=C1OC(Cc2ccncc2)=C([O-])C1=C1N[C@@H]2CCCC[C@@H]2N1	ZINC000101000224	415592942	/nfs/dbraw/zinc/59/29/42/415592942.db2.gz	NYVRXECIVKHKEI-FRRDWIJNSA-N	-1	3	313.357	0.834	50	30		DCEAHM
CC1CCC2(CC1)N=C(N1CCN(C)CC1)NC([O-])=C2C#N	ZINC000012322843	395687378	/nfs/dbraw/zinc/68/73/78/395687378.db2.gz	CAMJBKNKKOEKAP-UYJPIKCFSA-N	-1	3	303.410	0.808	50	30		DCEAHM
CCOC(=O)c1nc(S(=O)(=O)[N-]CC#N)c2ccccn21	ZINC000952994536	685603598	/nfs/dbraw/zinc/60/35/98/685603598.db2.gz	QSUQLSYDRQYUBH-UHFFFAOYSA-N	-1	3	308.319	0.313	50	30		DCEAHM
CC(=O)NCCNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000058208580	184087967	/nfs/dbraw/zinc/08/79/67/184087967.db2.gz	KXRKVEUUIMAJDM-UHFFFAOYSA-N	-1	3	304.350	0.048	50	30		DCEAHM
Cc1nc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)n(C)n1	ZINC000183752946	396274068	/nfs/dbraw/zinc/27/40/68/396274068.db2.gz	VOYQKPHMSXZQTL-UHFFFAOYSA-N	-1	3	314.349	0.872	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H]1CCCNC1=O	ZINC000075126138	415438420	/nfs/dbraw/zinc/43/84/20/415438420.db2.gz	YHKHCRYUYLCQNP-ZDUSSCGKSA-N	-1	3	316.361	0.191	50	30		DCEAHM
O=C1OC(Cc2ccncc2)=C([O-])C1=C1N[C@@H]2CCCC[C@H]2N1	ZINC000252428024	396018704	/nfs/dbraw/zinc/01/87/04/396018704.db2.gz	NYVRXECIVKHKEI-JHJVBQTASA-N	-1	3	313.357	0.834	50	30		DCEAHM
C=C(C)CS(=O)(=O)[N-][C@@H]1CCCN(c2ccn(C)n2)C1=O	ZINC000189668391	416267720	/nfs/dbraw/zinc/26/77/20/416267720.db2.gz	AMOIKEXKOBKSSY-LLVKDONJSA-N	-1	3	312.395	0.411	50	30		DCEAHM
C=C(C)CS(=O)(=O)[N-][C@H]1CCCN(c2ccn(C)n2)C1=O	ZINC000189668411	416268808	/nfs/dbraw/zinc/26/88/08/416268808.db2.gz	AMOIKEXKOBKSSY-NSHDSACASA-N	-1	3	312.395	0.411	50	30		DCEAHM
CCc1nc(C#N)cc(N2CC[C@H](c3cc(=O)[n-]c(N)n3)C2)n1	ZINC000585117966	416518732	/nfs/dbraw/zinc/51/87/32/416518732.db2.gz	KDVAXIKKZNDZGH-VIFPVBQESA-N	-1	3	311.349	0.982	50	30		DCEAHM
C[C@H](C#N)CN(C)C(=O)C[N-]S(=O)(=O)c1cccs1	ZINC000058380528	184110519	/nfs/dbraw/zinc/11/05/19/184110519.db2.gz	VSKBWYNLYIVQQC-SECBINFHSA-N	-1	3	301.393	0.644	50	30		DCEAHM
C[C@@H](C#N)CN(C)C(=O)C[N-]S(=O)(=O)c1cccs1	ZINC000058380531	184110679	/nfs/dbraw/zinc/11/06/79/184110679.db2.gz	VSKBWYNLYIVQQC-VIFPVBQESA-N	-1	3	301.393	0.644	50	30		DCEAHM
COCCN1CC(=O)C(c2nc3ccccc3c(=O)[n-]2)=C1N	ZINC000008673177	395684790	/nfs/dbraw/zinc/68/47/90/395684790.db2.gz	SXEHMQUOEBSYQA-UHFFFAOYSA-N	-1	3	300.318	0.082	50	30		DCEAHM
O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@@H]1CCS(=O)(=O)C1	ZINC000053525345	395885089	/nfs/dbraw/zinc/88/50/89/395885089.db2.gz	SQIUTFMOMYMHOC-MRVPVSSYSA-N	-1	3	307.335	0.889	50	30		DCEAHM
O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@@H]1CCS(=O)(=O)C1	ZINC000053525345	395885091	/nfs/dbraw/zinc/88/50/91/395885091.db2.gz	SQIUTFMOMYMHOC-MRVPVSSYSA-N	-1	3	307.335	0.889	50	30		DCEAHM
O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@@H]1CCS(=O)(=O)C1	ZINC000053525345	395885093	/nfs/dbraw/zinc/88/50/93/395885093.db2.gz	SQIUTFMOMYMHOC-MRVPVSSYSA-N	-1	3	307.335	0.889	50	30		DCEAHM
Cc1nc(C)c(CC(=O)N2CCn3nc(C#N)cc3C2)c(=O)[n-]1	ZINC000826805562	758843357	/nfs/dbraw/zinc/84/33/57/758843357.db2.gz	ARIUOXVSLLJTCF-UHFFFAOYSA-N	-1	3	312.333	0.452	50	30		DCEAHM
CN1CCN([C@H](CC(=O)Nc2ccccc2C#N)C(=O)[O-])CC1	ZINC000022585074	395691936	/nfs/dbraw/zinc/69/19/36/395691936.db2.gz	DACCROHGTCLFCN-CQSZACIVSA-N	-1	3	316.361	0.587	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cnn(C)c1	ZINC000054289435	395896800	/nfs/dbraw/zinc/89/68/00/395896800.db2.gz	YZWKQJRMYRSURC-UHFFFAOYSA-N	-1	3	313.361	0.846	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nncn1C	ZINC000044914300	415232007	/nfs/dbraw/zinc/23/20/07/415232007.db2.gz	DNKYTULOWDQJKB-UHFFFAOYSA-N	-1	3	314.349	0.241	50	30		DCEAHM
C#CC[C@H]([N-]S(=O)(=O)c1cc(OC)ccc1Cl)C(N)=O	ZINC000089434913	395711655	/nfs/dbraw/zinc/71/16/55/395711655.db2.gz	KWEDFVONWPFBKD-JTQLQIEISA-N	-1	3	316.766	0.504	50	30		DCEAHM
O=C(Nc1nnc(-c2ccccn2)[n-]1)[C@H]1CCS(=O)(=O)C1	ZINC000053525348	395885114	/nfs/dbraw/zinc/88/51/14/395885114.db2.gz	SQIUTFMOMYMHOC-QMMMGPOBSA-N	-1	3	307.335	0.889	50	30		DCEAHM
O=C(Nc1nc(-c2ccccn2)n[n-]1)[C@H]1CCS(=O)(=O)C1	ZINC000053525348	395885116	/nfs/dbraw/zinc/88/51/16/395885116.db2.gz	SQIUTFMOMYMHOC-QMMMGPOBSA-N	-1	3	307.335	0.889	50	30		DCEAHM
O=C(Nc1n[n-]c(-c2ccccn2)n1)[C@H]1CCS(=O)(=O)C1	ZINC000053525348	395885117	/nfs/dbraw/zinc/88/51/17/395885117.db2.gz	SQIUTFMOMYMHOC-QMMMGPOBSA-N	-1	3	307.335	0.889	50	30		DCEAHM
CC1(C)CNC(=O)[C@@H]1[N-]S(=O)(=O)Cc1ccc(C#N)cc1	ZINC000585094172	416518812	/nfs/dbraw/zinc/51/88/12/416518812.db2.gz	LKGUSRWERSDPQM-LBPRGKRZSA-N	-1	3	307.375	0.502	50	30		DCEAHM
Cc1cc(/C=N/NC(N)=S)c([O-])c(/C=N/NC(N)=S)c1	ZINC000017527786	182084845	/nfs/dbraw/zinc/08/48/45/182084845.db2.gz	OLUYNXKJNKHQEW-VHUAAIQRSA-N	-1	3	310.408	0.035	50	30		DCEAHM
COc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1[N+](=O)[O-]	ZINC000008830192	395684962	/nfs/dbraw/zinc/68/49/62/395684962.db2.gz	GKQIVQUXCKZPCI-AWNIVKPZSA-N	-1	3	304.266	0.836	50	30		DCEAHM
[O-]c1ccc(Br)cc1/C=N/C(CO)(CO)CO	ZINC000013126620	395688392	/nfs/dbraw/zinc/68/83/92/395688392.db2.gz	VYXIAZMAMSTAGX-YIXHJXPBSA-N	-1	3	304.140	0.289	50	30		DCEAHM
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2c[n-]nn2)cc1	ZINC000220592180	395848540	/nfs/dbraw/zinc/84/85/40/395848540.db2.gz	UEEQVLXKBVGBFI-TZMCWYRMSA-N	-1	3	313.317	0.643	50	30		DCEAHM
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cnn[n-]2)cc1	ZINC000220592180	395848546	/nfs/dbraw/zinc/84/85/46/395848546.db2.gz	UEEQVLXKBVGBFI-TZMCWYRMSA-N	-1	3	313.317	0.643	50	30		DCEAHM
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cn[n-]n2)cc1	ZINC000220592180	395848552	/nfs/dbraw/zinc/84/85/52/395848552.db2.gz	UEEQVLXKBVGBFI-TZMCWYRMSA-N	-1	3	313.317	0.643	50	30		DCEAHM
Cc1[nH]c(=O)[n-]c(=O)c1N=Cc1ccc(N2CCOCC2)cc1	ZINC000006043895	415134987	/nfs/dbraw/zinc/13/49/87/415134987.db2.gz	RPOQLGLVKJYKLW-LICLKQGHSA-N	-1	3	314.345	0.959	50	30		DCEAHM
CC(=O)C1=C(O)C(=O)N(CC(=O)[O-])C1c1ccccc1[N+](=O)[O-]	ZINC000101152764	415593207	/nfs/dbraw/zinc/59/32/07/415593207.db2.gz	XDRFFFNWRRBTMN-RDQDRAATSA-N	-1	3	320.257	0.964	50	30		DCEAHM
[O-]c1c(O)cccc1C=NNC(=S)NCCN1CCOCC1	ZINC000254438627	396031523	/nfs/dbraw/zinc/03/15/23/396031523.db2.gz	BKMPLPYINULWHA-UHFFFAOYSA-N	-1	3	324.406	0.228	50	30		DCEAHM
C#C[C@H](COC)[N-]S(=O)(=O)c1ccccc1S(C)(=O)=O	ZINC000170603613	396094951	/nfs/dbraw/zinc/09/49/51/396094951.db2.gz	SHFCAFKSJHDALU-SNVBAGLBSA-N	-1	3	317.388	0.017	50	30		DCEAHM
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N[C@H]1CCCN([O-])C1=O	ZINC000408523852	526417364	/nfs/dbraw/zinc/41/73/64/526417364.db2.gz	VMCXETCMDIFUBO-VHSXEESVSA-N	-1	3	313.354	0.492	50	30		DCEAHM
NC(=O)NC(=O)Cc1sc(NN=Cc2ccccc2)nc1[O-]	ZINC000013496928	526926087	/nfs/dbraw/zinc/92/60/87/526926087.db2.gz	VEXOPEFRKDMNIP-NEFPKRPYSA-N	-1	3	319.346	0.193	50	30		DCEAHM
COc1ccc([C@H]2C[C@@]3(O)C[C@](C#N)(C(=O)[N-]3)C2(C#N)C#N)cc1	ZINC000000128475	295250512	/nfs/dbraw/zinc/25/05/12/295250512.db2.gz	TUBSHGMYUSIEGO-UKPHBRMFSA-N	-1	3	322.324	0.935	50	30		DCEAHM
O=C1OC(Cc2ccncc2)=C([O-])C1=C1N[C@H]2CCCC[C@@H]2N1	ZINC000101000225	415593632	/nfs/dbraw/zinc/59/36/32/415593632.db2.gz	NYVRXECIVKHKEI-RWMBFGLXSA-N	-1	3	313.357	0.834	50	30		DCEAHM
C=CCN1C[C@@H]2CN(c3ncc(F)c(NC)n3)C[C@]2(C(=O)[O-])C1	ZINC000091486874	193062861	/nfs/dbraw/zinc/06/28/61/193062861.db2.gz	OSDKBDTYYRHXRW-MEBBXXQBSA-N	-1	3	321.356	0.666	50	30		DCEAHM
CCOC(=O)C(=N[N-]c1cc(C(N)=O)ccc1OC)C(C)=O	ZINC000252637605	396023419	/nfs/dbraw/zinc/02/34/19/396023419.db2.gz	XUHJYOMWJMXVQJ-UHFFFAOYSA-N	-1	3	307.306	0.714	50	30		DCEAHM
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N[C@@H]1CCCN([O-])C1=O	ZINC000408523850	526416854	/nfs/dbraw/zinc/41/68/54/526416854.db2.gz	VMCXETCMDIFUBO-NXEZZACHSA-N	-1	3	313.354	0.492	50	30		DCEAHM
C=CCN1C(=O)[N-]C(=O)C(=CNCCN2CCCCC2)C1=O	ZINC000002273963	395681478	/nfs/dbraw/zinc/68/14/78/395681478.db2.gz	BKBMVUWETXOJTB-VAWYXSNFSA-N	-1	3	306.366	0.210	50	30		DCEAHM
CC(=O)C1=C(O)C(=O)N(CC(=O)[O-])C1c1ccccc1[N+](=O)[O-]	ZINC000101152768	415592864	/nfs/dbraw/zinc/59/28/64/415592864.db2.gz	XDRFFFNWRRBTMN-SEVUFMINSA-N	-1	3	320.257	0.964	50	30		DCEAHM
C=C(C)CN1c2ccccc2[C@@](O)(c2sc(N)nc2[O-])C1=O	ZINC000017878869	182087155	/nfs/dbraw/zinc/08/71/55/182087155.db2.gz	YLTTUKFHJIYEGS-IAQYHMDHSA-N	-1	3	317.370	0.754	50	30		DCEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cccnc3N)C[C@H]2C1=O	ZINC000077471205	396223430	/nfs/dbraw/zinc/22/34/30/396223430.db2.gz	YDIKLJCHGDHRTA-LRDDRELGSA-N	-1	3	316.361	0.195	50	30		DCEAHM
COC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccccc2)n1	ZINC000012661611	395687946	/nfs/dbraw/zinc/68/79/46/395687946.db2.gz	MWTPCPRKXVJBQQ-UHFFFAOYSA-N	-1	3	301.306	0.544	50	30	biogenic	DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CC[C@@H](C(N)=O)C1	ZINC000053892612	395890260	/nfs/dbraw/zinc/89/02/60/395890260.db2.gz	CNXPZKOSDNYTCO-LLVKDONJSA-N	-1	3	316.361	0.130	50	30		DCEAHM
CC(=O)C1=C(O)C(=O)N(CC(=O)[O-])C1c1ccccc1[N+](=O)[O-]	ZINC000000283248	415126397	/nfs/dbraw/zinc/12/63/97/415126397.db2.gz	FHQLLJZYJQBGMO-LBPRGKRZSA-N	-1	3	320.257	0.964	50	30		DCEAHM
COc1cc(C=NNc2[n-]c(=O)nnc2C)cc(OC)c1OC	ZINC000003946856	181058778	/nfs/dbraw/zinc/05/87/78/181058778.db2.gz	DPNDEVQDESEMGZ-VIZOYTHASA-N	-1	3	319.321	0.945	50	30		DCEAHM
CC(C)(C)c1nnc(N/N=C/c2ccccc2[O-])n(N)c1=O	ZINC000004279679	181092393	/nfs/dbraw/zinc/09/23/93/181092393.db2.gz	RQRJIIURDVCNNU-LZYBPNLTSA-N	-1	3	302.338	0.801	50	30		DCEAHM
CC[C@@]1(C)NC(=O)N(N=Cc2c([O-])c(C)ncc2CO)C1=O	ZINC000254735490	396032364	/nfs/dbraw/zinc/03/23/64/396032364.db2.gz	HMKFDSOFSIIRDE-CQSZACIVSA-N	-1	3	306.322	0.642	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCn1cccn1	ZINC000075122195	415437620	/nfs/dbraw/zinc/43/76/20/415437620.db2.gz	QEXDJTWYPJAZAX-UHFFFAOYSA-N	-1	3	313.361	0.809	50	30		DCEAHM
C=C(C)CN1c2ccccc2[C@@](O)(c2sc(N)nc2[O-])C1=O	ZINC000101385463	415593041	/nfs/dbraw/zinc/59/30/41/415593041.db2.gz	YLTTUKFHJIYEGS-XHDPSFHLSA-N	-1	3	317.370	0.754	50	30		DCEAHM
CCc1nc(C#N)cc(N2CC[C@@H](c3cc(=O)[n-]c(N)n3)C2)n1	ZINC000585117965	416518723	/nfs/dbraw/zinc/51/87/23/416518723.db2.gz	KDVAXIKKZNDZGH-SECBINFHSA-N	-1	3	311.349	0.982	50	30		DCEAHM
Cc1nc(C(=O)N[C@H]2CCN([O-])C2=O)nn1-c1ccc(F)cc1	ZINC000816690240	670839219	/nfs/dbraw/zinc/83/92/19/670839219.db2.gz	LZHJGULHQYJJRY-NSHDSACASA-N	-1	3	319.296	0.435	50	30		DCEAHM
CC(=O)C1=C([O-])C(=O)N(c2nnn(C)n2)[C@@H]1c1cccs1	ZINC000000104164	415125604	/nfs/dbraw/zinc/12/56/04/415125604.db2.gz	VFNMQXKQKVYKPT-SECBINFHSA-N	-1	3	305.319	0.761	50	30		DCEAHM
CC([O-])=C1C(=O)C(=O)N(c2nnn(C)n2)[C@@H]1c1cccs1	ZINC000000104164	415125608	/nfs/dbraw/zinc/12/56/08/415125608.db2.gz	VFNMQXKQKVYKPT-SECBINFHSA-N	-1	3	305.319	0.761	50	30		DCEAHM
CCOC(=O)Nn1cc([O-])c(-c2nc3ccccc3n2C)c1N	ZINC000006650547	181365180	/nfs/dbraw/zinc/36/51/80/181365180.db2.gz	CIZNKYZZDPZZLM-UHFFFAOYSA-N	-1	3	315.333	0.746	50	30		DCEAHM
O=C(NCCNC(=O)c1ccc(/C=N/[O-])nc1)c1ccncc1	ZINC000006662256	181367602	/nfs/dbraw/zinc/36/76/02/181367602.db2.gz	QXSRSUBAXXKXOJ-KEBDBYFISA-N	-1	3	313.317	0.445	50	30		DCEAHM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCCNC2=O)c(Cl)c1	ZINC000227300684	526683626	/nfs/dbraw/zinc/68/36/26/526683626.db2.gz	LGAQFCDUPIGIJI-JTQLQIEISA-N	-1	3	313.766	0.769	50	30		DCEAHM
COC(=O)c1sccc1S(=O)(=O)[N-]CC#CCN(C)C	ZINC000075164386	415442944	/nfs/dbraw/zinc/44/29/44/415442944.db2.gz	OYACVLTYCFVCTO-UHFFFAOYSA-N	-1	3	316.404	0.378	50	30		DCEAHM
CCN(CC(=O)NC)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C	ZINC000040539452	183096118	/nfs/dbraw/zinc/09/61/18/183096118.db2.gz	FICKYTCTEPTVRK-UHFFFAOYSA-N	-1	3	318.377	0.391	50	30		DCEAHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCNC2=O)c(Cl)c1	ZINC000227300678	526684100	/nfs/dbraw/zinc/68/41/00/526684100.db2.gz	LGAQFCDUPIGIJI-SNVBAGLBSA-N	-1	3	313.766	0.769	50	30		DCEAHM
C#CCNC(=O)C[N-]S(=O)(=O)c1cc(F)c(C)cc1F	ZINC000097016082	185397645	/nfs/dbraw/zinc/39/76/45/185397645.db2.gz	JDPHCRKYZIZSFZ-UHFFFAOYSA-N	-1	3	302.302	0.301	50	30		DCEAHM
CCOC(=O)C(=N[N-]c1cc(C(N)=O)ccc1OC)C(C)=O	ZINC000000431555	395680453	/nfs/dbraw/zinc/68/04/53/395680453.db2.gz	XUHJYOMWJMXVQJ-SFQUDFHCSA-N	-1	3	307.306	0.714	50	30		DCEAHM
C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cccc(C)n3)C[C@H]2C1=O	ZINC000077354483	396219366	/nfs/dbraw/zinc/21/93/66/396219366.db2.gz	WUKHTWDCQYQXSX-YOEHRIQHSA-N	-1	3	315.373	0.921	50	30		DCEAHM
C=CCOc1ccc(NS(=O)(=O)c2c[nH]c(=O)[n-]c2=O)cc1	ZINC000033330684	519041160	/nfs/dbraw/zinc/04/11/60/519041160.db2.gz	WYEVLQUAVXWOAO-UHFFFAOYSA-N	-1	3	323.330	0.841	50	30		DCEAHM
NC(=O)NC(=O)Cc1sc(NN=Cc2ccccc2)nc1[O-]	ZINC000013496926	526925526	/nfs/dbraw/zinc/92/55/26/526925526.db2.gz	VEXOPEFRKDMNIP-HXBVQPGFSA-N	-1	3	319.346	0.193	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCS1(=O)=O	ZINC000048741589	415296749	/nfs/dbraw/zinc/29/67/49/415296749.db2.gz	SLOCLBGOJMBNLB-UHFFFAOYSA-N	-1	3	323.374	0.358	50	30		DCEAHM
C#CC[C@@H]([N-]S(=O)(=O)c1cc(OC)ccc1Cl)C(N)=O	ZINC000089434914	192788852	/nfs/dbraw/zinc/78/88/52/192788852.db2.gz	KWEDFVONWPFBKD-SNVBAGLBSA-N	-1	3	316.766	0.504	50	30		DCEAHM
COCC(=O)[N-]C1=NN2C(=NC(=O)C[C@H]2c2ccccc2)N1	ZINC000001274969	395680617	/nfs/dbraw/zinc/68/06/17/395680617.db2.gz	UCHKFSLBPPVMPV-JTQLQIEISA-N	-1	3	301.306	0.793	50	30		DCEAHM
O=C(NCCNC(=O)c1ccccn1)c1ccc(/C=N/[O-])nc1	ZINC000009418353	395685298	/nfs/dbraw/zinc/68/52/98/395685298.db2.gz	PGSWQVVKWUCKDO-KEBDBYFISA-N	-1	3	313.317	0.445	50	30		DCEAHM
Cc1cccc(Cn2[n-]ccc2=NC(=O)Cn2cnc(C#N)n2)c1	ZINC000252475023	396020032	/nfs/dbraw/zinc/02/00/32/396020032.db2.gz	QSUKPAUQDUBYEW-UHFFFAOYSA-N	-1	3	321.344	0.764	50	30		DCEAHM
COc1cc(OC)c(OC)cc1C=NNc1[n-]c(=O)nnc1C	ZINC000004369449	181103083	/nfs/dbraw/zinc/10/30/83/181103083.db2.gz	QUZJZOHWXSSUQG-VIZOYTHASA-N	-1	3	319.321	0.945	50	30		DCEAHM
COc1nc2ccn(Cc3nc(C)cc(=O)[n-]3)c(=O)c2cc1C#N	ZINC000067714527	415385254	/nfs/dbraw/zinc/38/52/54/415385254.db2.gz	DEQHDKXPSQSKNG-UHFFFAOYSA-N	-1	3	323.312	0.717	50	30		DCEAHM
COC(=O)[C@H](NC=O)[C@@]([O-])(C#Cc1ccccc1)C(F)(F)F	ZINC000003078170	395682315	/nfs/dbraw/zinc/68/23/15/395682315.db2.gz	LXTBNYNTVFDQNY-AAEUAGOBSA-N	-1	3	315.247	0.619	50	30		DCEAHM
CCOC(=O)C1=C([O-])[C@@H](OS(C)(=O)=O)CC2CC(C2)C1	ZINC000043198674	415214720	/nfs/dbraw/zinc/21/47/20/415214720.db2.gz	XLPXYGJILUKRIQ-TVUZUIDESA-N	-1	3	304.364	0.900	50	30		DCEAHM
C#CCN1CCN(Cc2nc(C(F)(F)F)cc(=O)[n-]2)CC1	ZINC000097022017	185398633	/nfs/dbraw/zinc/39/86/33/185398633.db2.gz	OJSAKXQCZVYZTK-UHFFFAOYSA-N	-1	3	300.284	0.952	50	30		DCEAHM
C[C@@H](C(=O)NCc1nnc(C(F)(F)F)[n-]1)N1CCN(C)CC1	ZINC000330147841	257241971	/nfs/dbraw/zinc/24/19/71/257241971.db2.gz	IZDXNDIDGZKXOC-QMMMGPOBSA-N	-1	3	320.319	0.916	50	30		DCEAHM
C[C@@H](C(=O)NCc1n[n-]c(C(F)(F)F)n1)N1CCN(C)CC1	ZINC000330147841	257241972	/nfs/dbraw/zinc/24/19/72/257241972.db2.gz	IZDXNDIDGZKXOC-QMMMGPOBSA-N	-1	3	320.319	0.916	50	30		DCEAHM
CS(=O)(=O)[N-]c1ccc(C(=O)Cn2cnc(C#N)n2)cc1	ZINC000012605771	395687895	/nfs/dbraw/zinc/68/78/95/395687895.db2.gz	AYCPTBGFBALFME-UHFFFAOYSA-N	-1	3	305.319	0.404	50	30		DCEAHM
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2c[n-]nn2)cc1	ZINC000223965364	395857162	/nfs/dbraw/zinc/85/71/62/395857162.db2.gz	GBBNZWCVWQEWAK-ZIAGYGMSSA-N	-1	3	313.317	0.643	50	30		DCEAHM
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2cnn[n-]2)cc1	ZINC000223965364	395857165	/nfs/dbraw/zinc/85/71/65/395857165.db2.gz	GBBNZWCVWQEWAK-ZIAGYGMSSA-N	-1	3	313.317	0.643	50	30		DCEAHM
N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2cn[n-]n2)cc1	ZINC000223965364	395857166	/nfs/dbraw/zinc/85/71/66/395857166.db2.gz	GBBNZWCVWQEWAK-ZIAGYGMSSA-N	-1	3	313.317	0.643	50	30		DCEAHM
Cn1cc(CCCn2ccc3[n-]c(=O)c(C#N)cc3c2=O)cn1	ZINC000067850903	415389098	/nfs/dbraw/zinc/38/90/98/415389098.db2.gz	BNYAENBUWLIJHG-UHFFFAOYSA-N	-1	3	309.329	0.928	50	30		DCEAHM
C[C@H](C(=O)NCc1nnc(C(F)(F)F)[n-]1)N1CCN(C)CC1	ZINC000330147840	257242064	/nfs/dbraw/zinc/24/20/64/257242064.db2.gz	IZDXNDIDGZKXOC-MRVPVSSYSA-N	-1	3	320.319	0.916	50	30		DCEAHM
C[C@H](C(=O)NCc1n[n-]c(C(F)(F)F)n1)N1CCN(C)CC1	ZINC000330147840	257242065	/nfs/dbraw/zinc/24/20/65/257242065.db2.gz	IZDXNDIDGZKXOC-MRVPVSSYSA-N	-1	3	320.319	0.916	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CC[C@H](C(N)=O)C1	ZINC000053892611	395890119	/nfs/dbraw/zinc/89/01/19/395890119.db2.gz	CNXPZKOSDNYTCO-NSHDSACASA-N	-1	3	316.361	0.130	50	30		DCEAHM
C#C[C@@H](COC)[N-]S(=O)(=O)c1ccccc1S(C)(=O)=O	ZINC000170603614	396094931	/nfs/dbraw/zinc/09/49/31/396094931.db2.gz	SHFCAFKSJHDALU-JTQLQIEISA-N	-1	3	317.388	0.017	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCNC(=O)CC1	ZINC000075125614	396176905	/nfs/dbraw/zinc/17/69/05/396176905.db2.gz	SYOOYYKYAQNSDO-UHFFFAOYSA-N	-1	3	316.361	0.145	50	30		DCEAHM
C=CC[C@]1(CO)CCCN(C(=O)Cc2cc(=O)[n-]c(N)n2)C1	ZINC000091908038	193125219	/nfs/dbraw/zinc/12/52/19/193125219.db2.gz	UAWJHKWWDVRAPW-HNNXBMFYSA-N	-1	3	306.366	0.072	50	30		DCEAHM
N/C(=N/[O-])c1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000013120345	395688446	/nfs/dbraw/zinc/68/84/46/395688446.db2.gz	DJTPXVULNONQRD-UHFFFAOYSA-N	-1	3	305.386	0.947	50	30		DCEAHM
CCOC(=O)C1=C([O-])[C@H](OS(C)(=O)=O)CC2CC(C2)C1	ZINC000043198675	415216535	/nfs/dbraw/zinc/21/65/35/415216535.db2.gz	XLPXYGJILUKRIQ-JPPWEJMLSA-N	-1	3	304.364	0.900	50	30		DCEAHM
O=C1CS/C(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)[N-]1	ZINC000009378496	395685249	/nfs/dbraw/zinc/68/52/49/395685249.db2.gz	PDLOKSRVDWLFLF-UHFFFAOYSA-N	-1	3	301.305	0.503	50	30		DCEAHM
CC1(C)CNC(=O)[C@H]1[N-]S(=O)(=O)Cc1ccc(C#N)cc1	ZINC000585094171	416517751	/nfs/dbraw/zinc/51/77/51/416517751.db2.gz	LKGUSRWERSDPQM-GFCCVEGCSA-N	-1	3	307.375	0.502	50	30		DCEAHM
Cc1cc(=O)[n-]c(NC(=N)Nc2ccc3c(c2)OCCO3)n1	ZINC000012515094	395687759	/nfs/dbraw/zinc/68/77/59/395687759.db2.gz	NNXTXQUSDSCNOW-UHFFFAOYSA-N	-1	3	301.306	0.908	50	30		DCEAHM
CCNC(=O)N1CC[C@@H]([N-]S(=O)(=O)c2cccnc2C#N)C1	ZINC000277192114	396054494	/nfs/dbraw/zinc/05/44/94/396054494.db2.gz	OSFUDGONPWAAER-SNVBAGLBSA-N	-1	3	323.378	0.035	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCCNC1=O	ZINC000075126135	415438683	/nfs/dbraw/zinc/43/86/83/415438683.db2.gz	YHKHCRYUYLCQNP-CYBMUJFWSA-N	-1	3	316.361	0.191	50	30		DCEAHM
Cn1c([O-])c(N=Nc2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O	ZINC000004154620	277006187	/nfs/dbraw/zinc/00/61/87/277006187.db2.gz	QFCNWDDJTWKSLU-UHFFFAOYSA-N	-1	3	305.250	0.413	50	30		DCEAHM
CN1C(=O)C(=N[N-]c2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O	ZINC000004154620	277006188	/nfs/dbraw/zinc/00/61/88/277006188.db2.gz	QFCNWDDJTWKSLU-UHFFFAOYSA-N	-1	3	305.250	0.413	50	30		DCEAHM
CCNC(=O)N1CC[C@H]([N-]S(=O)(=O)c2cccnc2C#N)C1	ZINC000277192113	396054534	/nfs/dbraw/zinc/05/45/34/396054534.db2.gz	OSFUDGONPWAAER-JTQLQIEISA-N	-1	3	323.378	0.035	50	30		DCEAHM
CCOC(=O)c1nc(S(=O)(=O)[N-][C@H](C)C#N)c2ccccn21	ZINC000952992383	665861610	/nfs/dbraw/zinc/86/16/10/665861610.db2.gz	LOOXXQJDDUFCHC-SECBINFHSA-N	-1	3	322.346	0.701	50	30		DCEAHM
C#CC[C@H]([N-]S(=O)(=O)C1=Cc2ccccc2CC1)C(N)=O	ZINC000089261451	395709596	/nfs/dbraw/zinc/70/95/96/395709596.db2.gz	WEYZQSSGNAVRHJ-AWEZNQCLSA-N	-1	3	304.371	0.770	50	30		DCEAHM
C#CCNC(=O)C[N-]S(=O)(=O)c1cc(C)c(Cl)s1	ZINC000195578776	395832251	/nfs/dbraw/zinc/83/22/51/395832251.db2.gz	ILZHABYWBWCKQY-UHFFFAOYSA-N	-1	3	306.796	0.738	50	30		DCEAHM
COC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccccc2C)n1	ZINC000001868646	415126118	/nfs/dbraw/zinc/12/61/18/415126118.db2.gz	BFRVAVPCRCHCLF-UHFFFAOYSA-N	-1	3	315.333	0.274	50	30		DCEAHM
COCc1cc(=O)[n-]c(NC(=N)Nc2ccc(OC)cc2)n1	ZINC000013282614	395688536	/nfs/dbraw/zinc/68/85/36/395688536.db2.gz	DYDLVEQFGVMFEV-UHFFFAOYSA-N	-1	3	303.322	0.983	50	30		DCEAHM
C#CC[C@@H]([N-]S(=O)(=O)C1=Cc2ccccc2CC1)C(N)=O	ZINC000089261454	395709453	/nfs/dbraw/zinc/70/94/53/395709453.db2.gz	WEYZQSSGNAVRHJ-CQSZACIVSA-N	-1	3	304.371	0.770	50	30		DCEAHM
Cc1cc(C=NNC(N)=S)c([O-])c(C=NNC(N)=S)c1	ZINC000254703141	685188227	/nfs/dbraw/zinc/18/82/27/685188227.db2.gz	OLUYNXKJNKHQEW-UHFFFAOYSA-N	-1	3	310.408	0.035	50	30		DCEAHM
COc1ccc(S(=O)(=O)N(CC(=O)N[O-])CC(C)C)cc1	ZINC000003818629	181047356	/nfs/dbraw/zinc/04/73/56/181047356.db2.gz	JIRXORZYIXSWOB-UHFFFAOYSA-N	-1	3	316.379	0.847	50	30	in-vivo	DCEAHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2O)c(Cl)c1	ZINC000223509454	395855890	/nfs/dbraw/zinc/85/58/90/395855890.db2.gz	YHJZQYBPALXFOT-GHMZBOCLSA-N	-1	3	316.766	0.640	50	30		DCEAHM
C=CCNC(=O)NCC[N-]S(=O)(=O)c1cc(C)ccc1F	ZINC000225748656	416327765	/nfs/dbraw/zinc/32/77/65/416327765.db2.gz	AYKALVPYVGHTKD-UHFFFAOYSA-N	-1	3	315.370	0.898	50	30		DCEAHM
C=CCN(c1ccccc1)S(=O)(=O)c1c(C)[nH]c(=O)[n-]c1=O	ZINC000000423261	180784199	/nfs/dbraw/zinc/78/41/99/180784199.db2.gz	WFVVGVAQLBXYKO-UHFFFAOYSA-N	-1	3	321.358	0.753	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N=C1NCC(=O)N1	ZINC000050222391	395837239	/nfs/dbraw/zinc/83/72/39/395837239.db2.gz	QLCIJXIUMFKZPL-UHFFFAOYSA-N	-1	3	301.306	0.238	50	30		DCEAHM
O=S(=O)([N-]CC#CCN1CCOCC1)c1ccccc1F	ZINC000075164946	415441589	/nfs/dbraw/zinc/44/15/89/415441589.db2.gz	GDPSJXRRSHFWPC-UHFFFAOYSA-N	-1	3	312.366	0.440	50	30		DCEAHM
O=S1(=O)[N-]/C(=N/[C@H]2COC[C@@H]2N2CCCC2)c2ccccc21	ZINC000534661995	334322462	/nfs/dbraw/zinc/32/24/62/334322462.db2.gz	CCWQVJJVSVOARZ-STQMWFEESA-N	-1	3	321.402	0.588	50	30		DCEAHM
C[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N(C)CCC#N	ZINC000069518812	396081145	/nfs/dbraw/zinc/08/11/45/396081145.db2.gz	ALWVVGOYRWIXDT-VIFPVBQESA-N	-1	3	301.393	0.787	50	30		DCEAHM
Cc1nc(C(=O)N[C@@H]2CCN([O-])C2=O)nn1-c1ccc(F)cc1	ZINC000816690239	670839853	/nfs/dbraw/zinc/83/98/53/670839853.db2.gz	LZHJGULHQYJJRY-LLVKDONJSA-N	-1	3	319.296	0.435	50	30		DCEAHM
COC(=O)[C@@H](NC=O)[C@]([O-])(C#Cc1ccccc1)C(F)(F)F	ZINC000003078173	291264107	/nfs/dbraw/zinc/26/41/07/291264107.db2.gz	LXTBNYNTVFDQNY-DGCLKSJQSA-N	-1	3	315.247	0.619	50	30		DCEAHM
N#Cc1nccnc1N1CC(S(=O)(=O)[N-]c2ccccc2)C1	ZINC000096005015	395741198	/nfs/dbraw/zinc/74/11/98/395741198.db2.gz	XFULDDHDHFRJOW-UHFFFAOYSA-N	-1	3	315.358	0.979	50	30		DCEAHM
CC(=O)C1=C(O)C(=O)N(CC(=O)[O-])C1c1ccccc1[N+](=O)[O-]	ZINC000000283255	415125055	/nfs/dbraw/zinc/12/50/55/415125055.db2.gz	FHQLLJZYJQBGMO-GFCCVEGCSA-N	-1	3	320.257	0.964	50	30		DCEAHM
CN(CCC#N)C(=O)CNC(=O)c1c[n-]c2ccccc2c1=O	ZINC000058246025	522668463	/nfs/dbraw/zinc/66/84/63/522668463.db2.gz	FZUCQBWRGNREFZ-UHFFFAOYSA-N	-1	3	312.329	0.630	50	30		DCEAHM
CCc1nn(Cc2cc(=O)c([O-])co2)c(=O)c(C#N)c1CC	ZINC000089282592	395709373	/nfs/dbraw/zinc/70/93/73/395709373.db2.gz	ADMBLKMVWMVTLR-UHFFFAOYSA-N	-1	3	301.302	0.947	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nc[nH]n1	ZINC000075123565	396176661	/nfs/dbraw/zinc/17/66/61/396176661.db2.gz	ODZNWWUDOPJNPZ-UHFFFAOYSA-N	-1	3	300.322	0.231	50	30		DCEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1nnc[nH]1	ZINC000075123565	396176667	/nfs/dbraw/zinc/17/66/67/396176667.db2.gz	ODZNWWUDOPJNPZ-UHFFFAOYSA-N	-1	3	300.322	0.231	50	30		DCEAHM
CCOC(=O)C1=C([O-])[C@H](OS(C)(=O)=O)CC2CC(C2)C1	ZINC000043198676	415216218	/nfs/dbraw/zinc/21/62/18/415216218.db2.gz	XLPXYGJILUKRIQ-WFBLGPOFSA-N	-1	3	304.364	0.900	50	30		DCEAHM
Cc1nnc(CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)o1	ZINC000042127056	183234051	/nfs/dbraw/zinc/23/40/51/183234051.db2.gz	JCQJAXMNGFTZPL-UHFFFAOYSA-N	-1	3	315.333	0.804	50	30		DCEAHM
COC(=O)[C@@H](NC=O)[C@@]([O-])(C#Cc1ccccc1)C(F)(F)F	ZINC000003078171	291264277	/nfs/dbraw/zinc/26/42/77/291264277.db2.gz	LXTBNYNTVFDQNY-YPMHNXCESA-N	-1	3	315.247	0.619	50	30		DCEAHM
C=CC[C@@]1(CO)CCCN(C(=O)Cc2cc(=O)[n-]c(N)n2)C1	ZINC000091908041	193124701	/nfs/dbraw/zinc/12/47/01/193124701.db2.gz	UAWJHKWWDVRAPW-OAHLLOKOSA-N	-1	3	306.366	0.072	50	30		DCEAHM
COC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(C)cc2)n1	ZINC000018181601	182097001	/nfs/dbraw/zinc/09/70/01/182097001.db2.gz	MMRWPONEXHGXHR-UHFFFAOYSA-N	-1	3	315.333	0.852	50	30		DCEAHM
C=CCN1C(=O)[N-]C(=O)C(=C(C)NCCN2CCCCC2)C1=O	ZINC000000532596	395680561	/nfs/dbraw/zinc/68/05/61/395680561.db2.gz	DHPJBWNDXCQFCR-OUKQBFOZSA-N	-1	3	320.393	0.600	50	30		DCEAHM
O=C(CCn1[n-]c(=O)c2ccccc2c1=O)ON1CCOCC1	ZINC000000116830	395679759	/nfs/dbraw/zinc/67/97/59/395679759.db2.gz	PXRXWSISFSSPFF-UHFFFAOYSA-N	-1	3	319.317	0.283	50	30		DCEAHM
C[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N(C)CCC#N	ZINC000069518814	396081209	/nfs/dbraw/zinc/08/12/09/396081209.db2.gz	ALWVVGOYRWIXDT-SECBINFHSA-N	-1	3	301.393	0.787	50	30		DCEAHM