smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1)C(C)C	ZINC000036207230	518305861	/nfs/dbraw/zinc/30/58/61/518305861.db2.gz	IMTFQNMRBXJVDP-AWEZNQCLSA-N	-1	3	421.519	1.691	50	30		HDEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C\c2cn(CC(N)=O)c3ccccc23)c1	ZINC000032575608	524874201	/nfs/dbraw/zinc/87/42/01/524874201.db2.gz	GAFUNMBZUCBEET-FBHDLOMBSA-N	-1	3	416.459	1.456	50	30		HDEAHM
COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCC(=O)Nc1ccccc1	ZINC000011905647	559266557	/nfs/dbraw/zinc/26/65/57/559266557.db2.gz	YEPHVLIWZLFTJT-SRZZPIQSSA-N	-1	3	408.418	1.945	50	30		HDEAHM
C#C[C@@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)c(F)c1)[C@H]1CCOC1	ZINC000225657694	559272206	/nfs/dbraw/zinc/27/22/06/559272206.db2.gz	NYZAAPGFWDPUFP-SWLSCSKDSA-N	-1	3	404.485	1.294	50	30		HDEAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1	ZINC000008157137	560636223	/nfs/dbraw/zinc/63/62/23/560636223.db2.gz	NBOIQCGHZGTMFI-YXBWYFRISA-N	-1	3	407.492	1.483	50	30		HDEAHM
C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc(C(=O)OCCN(CC)CC)cc2)C1=O	ZINC000004184481	568928634	/nfs/dbraw/zinc/92/86/34/568928634.db2.gz	ONHXKMIDOKASSC-SAPNQHFASA-N	-1	3	414.462	1.745	50	30		HDEAHM
COC(=O)c1sccc1S(=O)(=O)[N-]CC#CCOc1ccc2c(c1)OCO2	ZINC000090731035	569048913	/nfs/dbraw/zinc/04/89/13/569048913.db2.gz	OZBXOYNRQFFTJO-UHFFFAOYSA-N	-1	3	409.441	1.624	50	30		HDEAHM
N#C[C@@H]1CN(C(=O)c2c[n-]c3ccc(I)cc3c2=O)CCO1	ZINC000089807299	569266227	/nfs/dbraw/zinc/26/62/27/569266227.db2.gz	VYGSAMPMTBVWHP-SNVBAGLBSA-N	-1	3	409.183	1.497	50	30		HDEAHM
NNC(=NS(=O)(=O)c1ccccc1)NN=c1[n-]cc(C(F)(F)F)cc1Cl	ZINC000013397082	569413257	/nfs/dbraw/zinc/41/32/57/569413257.db2.gz	QQDNWHJDHXFAOQ-UHFFFAOYSA-N	-1	3	408.793	1.879	50	30		HDEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000008667112	571100053	/nfs/dbraw/zinc/10/00/53/571100053.db2.gz	GHVZYTMGMOTXHE-INIZCTEOSA-N	-1	3	417.399	1.731	50	30		HDEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000008667112	571100057	/nfs/dbraw/zinc/10/00/57/571100057.db2.gz	GHVZYTMGMOTXHE-INIZCTEOSA-N	-1	3	417.399	1.731	50	30		HDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1	ZINC000040111116	571169169	/nfs/dbraw/zinc/16/91/69/571169169.db2.gz	ZWQSODRHJPJDHK-OAQYLSRUSA-N	-1	3	407.430	1.489	50	30		HDEAHM
COC(=O)c1sccc1S(=O)(=O)[N-]CC1CCN(c2nccnc2C#N)CC1	ZINC000206605992	560585027	/nfs/dbraw/zinc/58/50/27/560585027.db2.gz	GJIHAKAKXCNPEI-UHFFFAOYSA-N	-1	3	421.504	1.391	50	30		HDEAHM
CCn1cc(Br)c(/C=N/[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1	ZINC000006961588	569190773	/nfs/dbraw/zinc/19/07/73/569190773.db2.gz	IXYJVNVFDXSYIS-VGOFMYFVSA-N	-1	3	402.230	1.886	50	30		HDEAHM
CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccc3c(c2)OCCO3)[n-]c1=O	ZINC000020064249	520715113	/nfs/dbraw/zinc/71/51/13/520715113.db2.gz	QBQWIMZLMPJTJE-UHFFFAOYSA-N	-1	3	401.423	1.404	50	30		HDEAHM
COCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc21	ZINC000002249587	557331101	/nfs/dbraw/zinc/33/11/01/557331101.db2.gz	HVXOUDWPBDFRBZ-BHGWPJFGSA-N	-1	3	420.429	1.836	50	30		HDEAHM
O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)N[C@H]1CCS(=O)(=O)C1	ZINC000013878639	558599304	/nfs/dbraw/zinc/59/93/04/558599304.db2.gz	KOUQJMHHZIZHFR-NSHDSACASA-N	-1	3	419.488	1.757	50	30		HDEAHM
C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1	ZINC000024843535	568470558	/nfs/dbraw/zinc/47/05/58/568470558.db2.gz	HHUKXUHRQNMOFM-STQMWFEESA-N	-1	3	419.434	1.935	50	30		HDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1	ZINC000012938524	569028024	/nfs/dbraw/zinc/02/80/24/569028024.db2.gz	GFYGWCYTHFDKOU-UHFFFAOYSA-N	-1	3	410.459	1.985	50	30		HDEAHM
C#CCNS(=O)(=O)c1ccc(C(=O)[N-]n2cnc3sc(CC)cc3c2=O)cc1	ZINC000029028304	518289148	/nfs/dbraw/zinc/28/91/48/518289148.db2.gz	UNJLHRNEPYNSRH-UHFFFAOYSA-N	-1	3	416.484	1.316	50	30		HDEAHM
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c([O-])nc(=O)n3C)n2Cc2ccccc2)cc1	ZINC000004285156	557536041	/nfs/dbraw/zinc/53/60/41/557536041.db2.gz	YKQPDNDGZWYORT-YDZHTSKRSA-N	-1	3	417.473	1.984	50	30		HDEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2ccc(OCC(N)=O)cc2)c1	ZINC000017087654	558816506	/nfs/dbraw/zinc/81/65/06/558816506.db2.gz	ABIXCFJINPTLDX-NDENLUEZSA-N	-1	3	407.448	1.270	50	30		HDEAHM
N#Cc1ccc(OCC(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1	ZINC000011228087	558892166	/nfs/dbraw/zinc/89/21/66/558892166.db2.gz	TXRUUSTXJSTGKX-UHFFFAOYSA-N	-1	3	405.501	1.968	50	30		HDEAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1	ZINC000008157138	560636233	/nfs/dbraw/zinc/63/62/33/560636233.db2.gz	NBOIQCGHZGTMFI-JBVUFVISSA-N	-1	3	407.492	1.483	50	30		HDEAHM
COC(=O)c1sccc1S(=O)(=O)[N-]CC#CCN1CCc2ccccc2C1	ZINC000077197685	571312533	/nfs/dbraw/zinc/31/25/33/571312533.db2.gz	RUZCFSIPZMQDSG-UHFFFAOYSA-N	-1	3	404.513	1.875	50	30		HDEAHM
C#CCOC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1)C(C)C	ZINC000036207544	518313254	/nfs/dbraw/zinc/31/32/54/518313254.db2.gz	RDEACWVUYRAEOF-CYBMUJFWSA-N	-1	3	407.492	1.301	50	30		HDEAHM
C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1	ZINC000024843539	568470585	/nfs/dbraw/zinc/47/05/85/568470585.db2.gz	HHUKXUHRQNMOFM-CHWSQXEVSA-N	-1	3	419.434	1.935	50	30		HDEAHM
C#CCOC[C@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207431	518307850	/nfs/dbraw/zinc/30/78/50/518307850.db2.gz	VPAQDZPFCWWAOK-CQSZACIVSA-N	-1	3	421.519	1.691	50	30		HDEAHM
C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1	ZINC000012810900	568985174	/nfs/dbraw/zinc/98/51/74/568985174.db2.gz	WZMARSBXCUVSQC-STQMWFEESA-N	-1	3	419.434	1.935	50	30		HDEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000009015282	571211395	/nfs/dbraw/zinc/21/13/95/571211395.db2.gz	LJYAXIZTLILOLM-MRXNPFEDSA-N	-1	3	417.399	1.731	50	30		HDEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000009015282	571211398	/nfs/dbraw/zinc/21/13/98/571211398.db2.gz	LJYAXIZTLILOLM-MRXNPFEDSA-N	-1	3	417.399	1.731	50	30		HDEAHM
C#CCOc1cc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2[O-])ccc1OC	ZINC000071279910	518318662	/nfs/dbraw/zinc/31/86/62/518318662.db2.gz	KQHPGCNHXLYECE-OAHLLOKOSA-N	-1	3	402.399	1.943	50	30		HDEAHM
[O-]c1cc(O)ccc1C=NN=c1cc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000013471714	558534015	/nfs/dbraw/zinc/53/40/15/558534015.db2.gz	VTKMKUNXUMLCNH-DEDYPNTBSA-N	-1	3	400.439	1.007	50	30		HDEAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)cc1	ZINC000014084690	569043966	/nfs/dbraw/zinc/04/39/66/569043966.db2.gz	LKNBCZFZEHLIGE-YXBWYFRISA-N	-1	3	405.476	1.237	50	30		HDEAHM
CC(C)n1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000009192873	571235721	/nfs/dbraw/zinc/23/57/21/571235721.db2.gz	VOZIYROZYAIKLJ-CNHKJKLMSA-N	-1	3	421.255	1.918	50	30		HDEAHM
C#C[C@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)c(F)c1)[C@@H]1CCOC1	ZINC000225657777	559272193	/nfs/dbraw/zinc/27/21/93/559272193.db2.gz	NYZAAPGFWDPUFP-DOMZBBRYSA-N	-1	3	404.485	1.294	50	30		HDEAHM
C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)[O-])CC1	ZINC000071280103	571290526	/nfs/dbraw/zinc/29/05/26/571290526.db2.gz	YRVJCRWZQCCHBO-MRXNPFEDSA-N	-1	3	403.479	1.681	50	30		HDEAHM
C=C(C)CN1CCN(C[C@H](CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)[O-])CC1	ZINC000071280104	571290533	/nfs/dbraw/zinc/29/05/33/571290533.db2.gz	YRVJCRWZQCCHBO-INIZCTEOSA-N	-1	3	403.479	1.681	50	30		HDEAHM
C=CCOC[C@@H](O)CN(Cc1nc(=O)c2c(CC)c(C(=O)OC)sc2[n-]1)C1CC1	ZINC000036207322	518990321	/nfs/dbraw/zinc/99/03/21/518990321.db2.gz	WZLJWULLRWXDQT-ZDUSSCGKSA-N	-1	3	421.519	1.862	50	30		HDEAHM
CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)cc1F	ZINC000095944068	568662860	/nfs/dbraw/zinc/66/28/60/568662860.db2.gz	OVUQEMPYRQXXLE-OAHLLOKOSA-N	-1	3	405.473	1.281	50	30		HDEAHM
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c([O-])nc(=O)n3C)n2Cc2ccccc2)cc1	ZINC000033909281	522133964	/nfs/dbraw/zinc/13/39/64/522133964.db2.gz	YKQPDNDGZWYORT-QRVIBDJDSA-N	-1	3	417.473	1.984	50	30		HDEAHM
COC(=O)[C@@]1(N2CCOCC2)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccccc1	ZINC000021486665	523840680	/nfs/dbraw/zinc/84/06/80/523840680.db2.gz	XRZXLWOGKHQAER-HSZRJFAPSA-N	-1	3	422.437	1.930	50	30		HDEAHM
COC(=O)[C@@]1(N2CCOCC2)C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1ccccc1	ZINC000021486665	523840687	/nfs/dbraw/zinc/84/06/87/523840687.db2.gz	XRZXLWOGKHQAER-HSZRJFAPSA-N	-1	3	422.437	1.930	50	30		HDEAHM
CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](C[N-]S(=O)(=O)c3cccs3)C2)O1	ZINC000012438231	558409718	/nfs/dbraw/zinc/40/97/18/558409718.db2.gz	ZMGKPQKEGIKABW-ZDUSSCGKSA-N	-1	3	412.533	1.917	50	30		HDEAHM
CCOC(=O)[N-]C(=O)C(=CNc1ccc(I)cn1)C(C)=O	ZINC000100219582	559178754	/nfs/dbraw/zinc/17/87/54/559178754.db2.gz	NKSKZUDKZMSIDG-JXMROGBWSA-N	-1	3	403.176	1.844	50	30		HDEAHM
CCOC([O-])=NC(=O)C(=CNc1ccc(I)cn1)C(C)=O	ZINC000100219582	559178753	/nfs/dbraw/zinc/17/87/53/559178753.db2.gz	NKSKZUDKZMSIDG-JXMROGBWSA-N	-1	3	403.176	1.844	50	30		HDEAHM
C=CCOC[C@H](O)CN(Cc1nc(=O)c2c(CC)c(C(=O)OC)sc2[n-]1)C1CC1	ZINC000036207323	518995080	/nfs/dbraw/zinc/99/50/80/518995080.db2.gz	WZLJWULLRWXDQT-CYBMUJFWSA-N	-1	3	421.519	1.862	50	30		HDEAHM
Cc1cc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)n([C@@H]2CCS(=O)(=O)C2)n1	ZINC000048354387	568441011	/nfs/dbraw/zinc/44/10/11/568441011.db2.gz	XKUJGKRLDYERKL-CQSZACIVSA-N	-1	3	417.491	1.299	50	30		HDEAHM
C[C@@H](OC(=O)CC[N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(C#N)cc1	ZINC000005971476	568833228	/nfs/dbraw/zinc/83/32/28/568833228.db2.gz	IIYZNMSHMBESPU-GFCCVEGCSA-N	-1	3	407.473	1.859	50	30		HDEAHM
CC(C)(C)c1cc([N-]C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)on1	ZINC000009385029	571254093	/nfs/dbraw/zinc/25/40/93/571254093.db2.gz	QVQNMVMGFVFZID-UHFFFAOYSA-N	-1	3	420.447	1.304	50	30		HDEAHM
COC(=O)[C@]1(N2CCOCC2)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccccc1	ZINC000021486663	524015422	/nfs/dbraw/zinc/01/54/22/524015422.db2.gz	XRZXLWOGKHQAER-QHCPKHFHSA-N	-1	3	422.437	1.930	50	30		HDEAHM
COC(=O)[C@]1(N2CCOCC2)C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1ccccc1	ZINC000021486663	524015424	/nfs/dbraw/zinc/01/54/24/524015424.db2.gz	XRZXLWOGKHQAER-QHCPKHFHSA-N	-1	3	422.437	1.930	50	30		HDEAHM
C#C[C@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)c(F)c1)[C@H]1CCOC1	ZINC000225657726	559272201	/nfs/dbraw/zinc/27/22/01/559272201.db2.gz	NYZAAPGFWDPUFP-WFASDCNBSA-N	-1	3	404.485	1.294	50	30		HDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1	ZINC000040111118	571169309	/nfs/dbraw/zinc/16/93/09/571169309.db2.gz	ZWQSODRHJPJDHK-NRFANRHFSA-N	-1	3	407.430	1.489	50	30		HDEAHM
CCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000005360496	557646957	/nfs/dbraw/zinc/64/69/57/557646957.db2.gz	CLZJZRLCHNWLSN-QGMBQPNBSA-N	-1	3	421.255	1.368	50	30		HDEAHM
CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccc(OC)cc2OC)[n-]c1=O	ZINC000013550763	558538956	/nfs/dbraw/zinc/53/89/56/558538956.db2.gz	JZLLNUVDCKROFH-UHFFFAOYSA-N	-1	3	403.439	1.650	50	30		HDEAHM
COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O	ZINC000004487888	558601178	/nfs/dbraw/zinc/60/11/78/558601178.db2.gz	KRZCZXMTWADUDL-CQSZACIVSA-N	-1	3	413.430	1.987	50	30		HDEAHM
O=c1cc(N=Cc2coc3cc(I)ccc3c2=O)[nH]c(=O)[n-]1	ZINC000100419277	559199350	/nfs/dbraw/zinc/19/93/50/559199350.db2.gz	MNCVNAQRPAQDGP-FZSIALSZSA-N	-1	3	409.139	1.525	50	30		HDEAHM
C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	ZINC000012810906	568985198	/nfs/dbraw/zinc/98/51/98/568985198.db2.gz	WZMARSBXCUVSQC-CHWSQXEVSA-N	-1	3	419.434	1.935	50	30		HDEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000009015283	571211411	/nfs/dbraw/zinc/21/14/11/571211411.db2.gz	LJYAXIZTLILOLM-INIZCTEOSA-N	-1	3	417.399	1.731	50	30		HDEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000009015283	571211414	/nfs/dbraw/zinc/21/14/14/571211414.db2.gz	LJYAXIZTLILOLM-INIZCTEOSA-N	-1	3	417.399	1.731	50	30		HDEAHM
CCOC(=O)CCc1c(C)nc(NC(=N)Nc2cc(OC)ccc2OC)[n-]c1=O	ZINC000020018847	558320751	/nfs/dbraw/zinc/32/07/51/558320751.db2.gz	AQRJATZOZGDWFU-UHFFFAOYSA-N	-1	3	403.439	1.650	50	30		HDEAHM
C#CCOc1ccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2[O-])cc1OC	ZINC000072324636	558861539	/nfs/dbraw/zinc/86/15/39/558861539.db2.gz	QKQBSFPIBYXQSM-OAHLLOKOSA-N	-1	3	402.399	1.943	50	30	biogenic	HDEAHM
COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C#N)cc2)c(=O)[n-]c1=O	ZINC000003344597	568884348	/nfs/dbraw/zinc/88/43/48/568884348.db2.gz	VYMKZGGRWUPARP-UHFFFAOYSA-N	-1	3	419.441	1.484	50	30		HDEAHM
CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](C[N-]S(=O)(=O)c3cccs3)C2)O1	ZINC000012438234	558409741	/nfs/dbraw/zinc/40/97/41/558409741.db2.gz	ZMGKPQKEGIKABW-CYBMUJFWSA-N	-1	3	412.533	1.917	50	30		HDEAHM
COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O	ZINC000004487887	558601088	/nfs/dbraw/zinc/60/10/88/558601088.db2.gz	KRZCZXMTWADUDL-AWEZNQCLSA-N	-1	3	413.430	1.987	50	30		HDEAHM
C[C@@H](OC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(C#N)cc1	ZINC000012810912	568985177	/nfs/dbraw/zinc/98/51/77/568985177.db2.gz	WZMARSBXCUVSQC-QWHCGFSZSA-N	-1	3	419.434	1.935	50	30		HDEAHM
Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)N[C@](C)(C#N)C2CC2)cc1	ZINC000014084692	569043977	/nfs/dbraw/zinc/04/39/77/569043977.db2.gz	LKNBCZFZEHLIGE-JBVUFVISSA-N	-1	3	405.476	1.237	50	30		HDEAHM
C#CCOc1cc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2[O-])ccc1OC	ZINC000071279909	571290370	/nfs/dbraw/zinc/29/03/70/571290370.db2.gz	KQHPGCNHXLYECE-HNNXBMFYSA-N	-1	3	402.399	1.943	50	30		HDEAHM
C#CCOC[C@H](O)CN(CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207267	518307407	/nfs/dbraw/zinc/30/74/07/518307407.db2.gz	NYZINMJEASGBOE-CQSZACIVSA-N	-1	3	421.519	1.692	50	30		HDEAHM
COc1nc(N=NCc2cc(Br)ccc2[O-])nc(N2CCOCC2)n1	ZINC000004491374	558609538	/nfs/dbraw/zinc/60/95/38/558609538.db2.gz	UFUOJADAACVKGX-RQZCQDPDSA-N	-1	3	409.244	1.631	50	30		HDEAHM
COc1cc([O-])c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1Cl	ZINC000006453570	569053514	/nfs/dbraw/zinc/05/35/14/569053514.db2.gz	MTNHLBUSQJDTPL-VXLYETTFSA-N	-1	3	409.851	1.832	50	30		HDEAHM
C[C@@H](OC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(C#N)c1	ZINC000024843543	568470648	/nfs/dbraw/zinc/47/06/48/568470648.db2.gz	HHUKXUHRQNMOFM-QWHCGFSZSA-N	-1	3	419.434	1.935	50	30		HDEAHM
COc1ccc(CCN2CC(=O)C(c3nc4ccccc4c(=O)[n-]3)=C2N)cc1OC	ZINC000017783322	569005773	/nfs/dbraw/zinc/00/57/73/569005773.db2.gz	SZHGLMJEJIFCDX-UHFFFAOYSA-N	-1	3	406.442	1.695	50	30		HDEAHM
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000008667111	571099983	/nfs/dbraw/zinc/09/99/83/571099983.db2.gz	GHVZYTMGMOTXHE-MRXNPFEDSA-N	-1	3	417.399	1.731	50	30		HDEAHM
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000008667111	571099985	/nfs/dbraw/zinc/09/99/85/571099985.db2.gz	GHVZYTMGMOTXHE-MRXNPFEDSA-N	-1	3	417.399	1.731	50	30		HDEAHM
[O-]c1cc(O)ccc1C=NN=c1cc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000032603896	526339444	/nfs/dbraw/zinc/33/94/44/526339444.db2.gz	VTKMKUNXUMLCNH-MOSHPQCFSA-N	-1	3	400.439	1.007	50	30		HDEAHM
O=C1c2ccccc2C(=O)C(N2CCOCC2)=C1[N-]S(=O)(=O)c1cccs1	ZINC000100891903	560762109	/nfs/dbraw/zinc/76/21/09/560762109.db2.gz	CAMFMVUGBOSMDX-UHFFFAOYSA-N	-1	3	404.469	1.649	50	30		HDEAHM
O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)N[C@@H]1CCS(=O)(=O)C1	ZINC000018202200	560783884	/nfs/dbraw/zinc/78/38/84/560783884.db2.gz	KOUQJMHHZIZHFR-LLVKDONJSA-N	-1	3	419.488	1.757	50	30		HDEAHM
COCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)o1	ZINC000002720200	557746829	/nfs/dbraw/zinc/74/68/29/557746829.db2.gz	CUAVOYICZHXGFG-UHFFFAOYSA-N	-1	3	418.435	1.286	50	30		HDEAHM
COc1ccc(-n2c(CSc3ncccn3)nnc2SCC(=O)N[O-])cc1	ZINC000009829543	558864262	/nfs/dbraw/zinc/86/42/62/558864262.db2.gz	ZCOPTIDUJQMHPD-UHFFFAOYSA-N	-1	3	404.477	1.956	50	30		HDEAHM
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c([O-])nc(=O)n3C)n2Cc2ccccc2)cc1	ZINC000019879254	569433018	/nfs/dbraw/zinc/43/30/18/569433018.db2.gz	YKQPDNDGZWYORT-UHFFFAOYSA-N	-1	3	417.473	1.984	50	30		HDEAHM
C[C@H](OC(=O)CC[N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(C#N)cc1	ZINC000005971475	568833214	/nfs/dbraw/zinc/83/32/14/568833214.db2.gz	IIYZNMSHMBESPU-LBPRGKRZSA-N	-1	3	407.473	1.859	50	30		HDEAHM
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@H]32)C(=O)[N-]C1=S	ZINC000015023543	569004371	/nfs/dbraw/zinc/00/43/71/569004371.db2.gz	LTTDPBPLIGUJHN-KXBFYZLASA-N	-1	3	415.475	1.527	50	30		HDEAHM
C=CCSc1nnc(NC(=O)CC[N-]S(=O)(=O)c2c(C)noc2C)s1	ZINC000032768173	519084637	/nfs/dbraw/zinc/08/46/37/519084637.db2.gz	IXJRWTFSYNTSRF-UHFFFAOYSA-N	-1	3	403.511	1.728	50	30		HDEAHM
COc1ccc(NC(=O)COC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c(OC)c1	ZINC000007673904	569300181	/nfs/dbraw/zinc/30/01/81/569300181.db2.gz	VEXODSNUDQGBCN-UHFFFAOYSA-N	-1	3	413.430	1.995	50	30		HDEAHM
O=C(NCC1N=NC(=S)N1C1CC1)c1nn(-c2ccc(F)cc2)c(=O)cc1[O-]	ZINC000328590163	569414921	/nfs/dbraw/zinc/41/49/21/569414921.db2.gz	YYEVJMTYIXELLF-UHFFFAOYSA-N	-1	3	402.411	1.859	50	30		HDEAHM
O=C(NCC1N=NC(=S)N1C1CC1)c1nn(-c2ccc(F)cc2)c([O-])cc1=O	ZINC000328590163	569414923	/nfs/dbraw/zinc/41/49/23/569414923.db2.gz	YYEVJMTYIXELLF-UHFFFAOYSA-N	-1	3	402.411	1.859	50	30		HDEAHM
C#CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1)C(C)C	ZINC000036207543	518304716	/nfs/dbraw/zinc/30/47/16/518304716.db2.gz	RDEACWVUYRAEOF-ZDUSSCGKSA-N	-1	3	407.492	1.301	50	30		HDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O	ZINC000010803088	558455672	/nfs/dbraw/zinc/45/56/72/558455672.db2.gz	XKXITWMMXCQOSH-NRFANRHFSA-N	-1	3	407.430	1.294	50	30		HDEAHM
COc1ccc(-c2ccn(CC[C@](C)(C(=O)N[O-])S(C)(=O)=O)c(=O)c2)c(F)c1	ZINC000072315409	559163296	/nfs/dbraw/zinc/16/32/96/559163296.db2.gz	DNVUWHWBCMGQLU-GOSISDBHSA-N	-1	3	412.439	1.362	50	30	in-vitro	HDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(N2CCCS2(=O)=O)cc1	ZINC000012262096	568456907	/nfs/dbraw/zinc/45/69/07/568456907.db2.gz	YMPRUJJTMSODLA-UHFFFAOYSA-N	-1	3	414.487	1.975	50	30		HDEAHM
[O-]c1ccc(Cl)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000004199282	568951389	/nfs/dbraw/zinc/95/13/89/568951389.db2.gz	VZEFARYIGDSIAK-UDWIEESQSA-N	-1	3	419.873	1.350	50	30		HDEAHM
[O-]c1ccc(Cl)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000004199282	568951390	/nfs/dbraw/zinc/95/13/90/568951390.db2.gz	VZEFARYIGDSIAK-UDWIEESQSA-N	-1	3	419.873	1.350	50	30		HDEAHM
COC(=O)CNC(=O)c1ccc([N-]S(=O)(=O)Cc2ccc(F)cc2C#N)cc1	ZINC000328596132	569416000	/nfs/dbraw/zinc/41/60/00/569416000.db2.gz	UGEHWZDYFQFWIY-UHFFFAOYSA-N	-1	3	405.407	1.542	50	30		HDEAHM
[O-]c1ccc(Cl)c(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	ZINC000005005927	557624521	/nfs/dbraw/zinc/62/45/21/557624521.db2.gz	AJSVNINKTFSZMI-UDWIEESQSA-N	-1	3	419.873	1.350	50	30		HDEAHM
C=CCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000006444779	557702634	/nfs/dbraw/zinc/70/26/34/557702634.db2.gz	MGEKJGAJAFREEP-QGMBQPNBSA-N	-1	3	419.239	1.523	50	30		HDEAHM
C=CCC1(OC)CCN(S(=O)(=O)c2sc3c(c2C(=O)[O-])CCNC3)CC1	ZINC000067754737	558794662	/nfs/dbraw/zinc/79/46/62/558794662.db2.gz	QXNONHZLLADGRA-UHFFFAOYSA-N	-1	3	400.522	1.838	50	30		HDEAHM
Cc1cc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)n([C@H]2CCS(=O)(=O)C2)n1	ZINC000048354388	568440964	/nfs/dbraw/zinc/44/09/64/568440964.db2.gz	XKUJGKRLDYERKL-AWEZNQCLSA-N	-1	3	417.491	1.299	50	30		HDEAHM
COc1cc(Cl)cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)c1[O-]	ZINC000095481872	568633984	/nfs/dbraw/zinc/63/39/84/568633984.db2.gz	DJWBCGFVAKTLNQ-VXLYETTFSA-N	-1	3	409.851	1.832	50	30		HDEAHM
CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)cc1F	ZINC000095944067	568662805	/nfs/dbraw/zinc/66/28/05/568662805.db2.gz	OVUQEMPYRQXXLE-HNNXBMFYSA-N	-1	3	405.473	1.281	50	30		HDEAHM
N#C[C@H]1CN(C(=O)c2c[n-]c3ccc(I)cc3c2=O)CCO1	ZINC000089807301	569266282	/nfs/dbraw/zinc/26/62/82/569266282.db2.gz	VYGSAMPMTBVWHP-JTQLQIEISA-N	-1	3	409.183	1.497	50	30		HDEAHM
C#CCOC[C@@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207430	518296276	/nfs/dbraw/zinc/29/62/76/518296276.db2.gz	VPAQDZPFCWWAOK-AWEZNQCLSA-N	-1	3	421.519	1.691	50	30		HDEAHM
CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)N[O-]	ZINC000013914293	569396782	/nfs/dbraw/zinc/39/67/82/569396782.db2.gz	FWFGIHPGRQZWIW-SQNIBIBYSA-N	-1	3	406.479	1.858	50	30	investigational	HDEAHM
C#CCOC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1)C(C)C	ZINC000036207231	518312808	/nfs/dbraw/zinc/31/28/08/518312808.db2.gz	IMTFQNMRBXJVDP-CQSZACIVSA-N	-1	3	421.519	1.691	50	30		HDEAHM
C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1	ZINC000012810894	568985180	/nfs/dbraw/zinc/98/51/80/568985180.db2.gz	WZMARSBXCUVSQC-OLZOCXBDSA-N	-1	3	419.434	1.935	50	30		HDEAHM
C=CCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000253531933	569382731	/nfs/dbraw/zinc/38/27/31/569382731.db2.gz	MGEKJGAJAFREEP-UHFFFAOYSA-N	-1	3	419.239	1.936	50	30		HDEAHM
COC(=O)N1CC2(CC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000034997457	571313782	/nfs/dbraw/zinc/31/37/82/571313782.db2.gz	DJXMSZSZEIKLQZ-IRXDYDNUSA-N	-1	3	416.478	1.078	50	30	in-man	HDEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O	ZINC000010803086	558455720	/nfs/dbraw/zinc/45/57/20/558455720.db2.gz	XKXITWMMXCQOSH-OAQYLSRUSA-N	-1	3	407.430	1.294	50	30		HDEAHM
C#CCOC[C@@H](O)CN(CCC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207266	518297709	/nfs/dbraw/zinc/29/77/09/518297709.db2.gz	NYZINMJEASGBOE-AWEZNQCLSA-N	-1	3	421.519	1.692	50	30		HDEAHM
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@H]32)C(=O)[N-]C1=S	ZINC000033821856	518844743	/nfs/dbraw/zinc/84/47/43/518844743.db2.gz	LTTDPBPLIGUJHN-HNAYVOBHSA-N	-1	3	415.475	1.527	50	30		HDEAHM
C#CCOc1ccc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2[O-])cc1OC	ZINC000072324634	558861534	/nfs/dbraw/zinc/86/15/34/558861534.db2.gz	QKQBSFPIBYXQSM-HNNXBMFYSA-N	-1	3	402.399	1.943	50	30	biogenic	HDEAHM
C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc(C(=O)OCCN(CC)CC)cc2)C1=O	ZINC000100108436	559151619	/nfs/dbraw/zinc/15/16/19/559151619.db2.gz	ONHXKMIDOKASSC-VKAVYKQESA-N	-1	3	414.462	1.745	50	30		HDEAHM
C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1	ZINC000024843531	568470638	/nfs/dbraw/zinc/47/06/38/568470638.db2.gz	HHUKXUHRQNMOFM-OLZOCXBDSA-N	-1	3	419.434	1.935	50	30		HDEAHM
CCn1c(NN=Cc2cc(Br)ccc2[O-])nc2c1c(=O)[nH]c(=O)n2C	ZINC000004596999	557570795	/nfs/dbraw/zinc/57/07/95/557570795.db2.gz	MXZOHJITEDHFDY-REZTVBANSA-N	-1	3	407.228	1.357	50	30	biogenic	HDEAHM
N#Cc1ccsc1NC(=O)COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1	ZINC000010563048	557677701	/nfs/dbraw/zinc/67/77/01/557677701.db2.gz	HCMVYVIDKNFJSH-UHFFFAOYSA-N	-1	3	411.486	1.917	50	30		HDEAHM
NC(=O)Cn1cc(/C=N\[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	ZINC000015933668	558763081	/nfs/dbraw/zinc/76/30/81/558763081.db2.gz	LEOBFLFUYMSCNW-OCKHKDLRSA-N	-1	3	401.404	1.347	50	30		HDEAHM
CNc1ccc(S(=O)(=O)NC)cc1[N-]S(=O)(=O)Cc1ccc(C#N)cc1F	ZINC000097165704	558998524	/nfs/dbraw/zinc/99/85/24/558998524.db2.gz	HPRMNMMQSSSYJL-UHFFFAOYSA-N	-1	3	412.468	1.589	50	30		HDEAHM
CN1CCN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1	ZINC000004974034	559221450	/nfs/dbraw/zinc/22/14/50/559221450.db2.gz	CFSBCGUERXGBSU-UHFFFAOYSA-N	-1	3	417.512	1.565	50	30		HDEAHM
C#C[C@@H](NS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)c(F)c1)[C@@H]1CCOC1	ZINC000225657750	559272223	/nfs/dbraw/zinc/27/22/23/559272223.db2.gz	NYZAAPGFWDPUFP-IUODEOHRSA-N	-1	3	404.485	1.294	50	30		HDEAHM