smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCCn1cc[nH+]c1)c(=O)c1ccccc14	ZINC000008791918	553147223	/nfs/dbraw/zinc/14/72/23/553147223.db2.gz	MYKBXHGPNOJUAZ-UHFFFAOYSA-N	1	2	505.578	4.492	40	30	biogenic	KIEBLO
O=[N+]([O-])c1cccc(-c2cs/c(=N\CC[NH+]3CCOCC3)n2/N=C/c2ccc(Br)cc2)c1	ZINC000012311622	553357534	/nfs/dbraw/zinc/35/75/34/553357534.db2.gz	JNPDIQZJUBQCIC-AGDZFYKKSA-N	1	2	516.421	4.002	40	30		KIEBLO
COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccc(-n3cc[nH+]c3)cc2)c([N+](=O)[O-])c1	ZINC000012561289	553394566	/nfs/dbraw/zinc/39/45/66/553394566.db2.gz	GVWCBSSZKBLLPZ-YZSQISJMSA-N	1	2	506.544	4.426	40	30		KIEBLO
CCN(Cc1ccccc1)c1ccc(C=[NH+]Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	ZINC000012579986	553399020	/nfs/dbraw/zinc/39/90/20/553399020.db2.gz	AAIIUPXHHNPIDY-ZXVVBBHZSA-N	1	2	523.615	4.088	40	30		KIEBLO
COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000012658542	553411241	/nfs/dbraw/zinc/41/12/41/553411241.db2.gz	QTBJVSGYVIWCOB-FDPCFDFJSA-N	1	2	538.689	4.151	40	30		KIEBLO
COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000012658542	553411238	/nfs/dbraw/zinc/41/12/38/553411238.db2.gz	QTBJVSGYVIWCOB-FDPCFDFJSA-N	1	2	538.689	4.151	40	30		KIEBLO
COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000012658544	553411255	/nfs/dbraw/zinc/41/12/55/553411255.db2.gz	QTBJVSGYVIWCOB-MFJVMNHASA-N	1	2	538.689	4.151	40	30		KIEBLO
COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000012658544	553411253	/nfs/dbraw/zinc/41/12/53/553411253.db2.gz	QTBJVSGYVIWCOB-MFJVMNHASA-N	1	2	538.689	4.151	40	30		KIEBLO
CCN(CC)c1ccc(C=[NH+]Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])c(O)c1	ZINC000013527788	553469327	/nfs/dbraw/zinc/46/93/27/553469327.db2.gz	DAYJXDAZKYPQLF-PCLIKHOPSA-N	1	2	513.576	4.402	40	30		KIEBLO
CNc1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-]	ZINC000014359942	553513627	/nfs/dbraw/zinc/51/36/27/553513627.db2.gz	JCJLWGWUQQGTOQ-FSJBWODESA-N	1	2	504.912	4.445	40	30		KIEBLO
CNc1ccc(C=[NH+]Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000014360104	553513776	/nfs/dbraw/zinc/51/37/76/553513776.db2.gz	PDTHCNVCAOKNDA-FSJBWODESA-N	1	2	504.912	4.445	40	30		KIEBLO
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000032502695	553867537	/nfs/dbraw/zinc/86/75/37/553867537.db2.gz	JJNURKGBINSCLM-DKMLNRGDSA-N	1	2	511.713	4.403	40	30		KIEBLO
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000032502697	553867503	/nfs/dbraw/zinc/86/75/03/553867503.db2.gz	JJNURKGBINSCLM-CRBNOVAWSA-N	1	2	511.713	4.403	40	30		KIEBLO
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000032502699	553867501	/nfs/dbraw/zinc/86/75/01/553867501.db2.gz	JJNURKGBINSCLM-UEKNMVOQSA-N	1	2	511.713	4.403	40	30		KIEBLO
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000032502701	553867587	/nfs/dbraw/zinc/86/75/87/553867587.db2.gz	JJNURKGBINSCLM-AHFSYRQFSA-N	1	2	511.713	4.403	40	30		KIEBLO
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OC(NC1CCCCC1)=[NH+]C1CCCCC1	ZINC000033575150	553963158	/nfs/dbraw/zinc/96/31/58/553963158.db2.gz	QNWZESYDYYCPCQ-UHFFFAOYSA-N	1	2	503.640	4.034	40	30		KIEBLO
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@@H]5C[C@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@@H+](C)CC3)OCO2	ZINC000070708302	553632602	/nfs/dbraw/zinc/63/26/02/553632602.db2.gz	JIJBIRWDXBJAGK-YYMPCEFLSA-N	1	2	545.676	4.223	40	30		KIEBLO
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@@H]5C[C@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@H+](C)CC3)OCO2	ZINC000070708302	553632599	/nfs/dbraw/zinc/63/25/99/553632599.db2.gz	JIJBIRWDXBJAGK-YYMPCEFLSA-N	1	2	545.676	4.223	40	30		KIEBLO
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5C[C@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@@H+](C)CC3)OCO2	ZINC000070708310	553632527	/nfs/dbraw/zinc/63/25/27/553632527.db2.gz	JIJBIRWDXBJAGK-TZKANBQVSA-N	1	2	545.676	4.223	40	30		KIEBLO
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5C[C@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@H+](C)CC3)OCO2	ZINC000070708310	553632523	/nfs/dbraw/zinc/63/25/23/553632523.db2.gz	JIJBIRWDXBJAGK-TZKANBQVSA-N	1	2	545.676	4.223	40	30		KIEBLO
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@@H]5C[C@@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@@H+](C)CC3)OCO2	ZINC000070708316	553632620	/nfs/dbraw/zinc/63/26/20/553632620.db2.gz	JIJBIRWDXBJAGK-SPBYAHBTSA-N	1	2	545.676	4.223	40	30		KIEBLO
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@@H]5C[C@@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@H+](C)CC3)OCO2	ZINC000070708316	553632617	/nfs/dbraw/zinc/63/26/17/553632617.db2.gz	JIJBIRWDXBJAGK-SPBYAHBTSA-N	1	2	545.676	4.223	40	30		KIEBLO
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5C[C@@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@@H+](C)CC3)OCO2	ZINC000070708321	553632500	/nfs/dbraw/zinc/63/25/00/553632500.db2.gz	JIJBIRWDXBJAGK-IWVCBROWSA-N	1	2	545.676	4.223	40	30		KIEBLO
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5C[C@@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@H+](C)CC3)OCO2	ZINC000070708321	553632499	/nfs/dbraw/zinc/63/24/99/553632499.db2.gz	JIJBIRWDXBJAGK-IWVCBROWSA-N	1	2	545.676	4.223	40	30		KIEBLO
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000094313219	553697125	/nfs/dbraw/zinc/69/71/25/553697125.db2.gz	JQXXHWHPUNPDRT-SBMPKVQQSA-N	1	2	822.953	4.335	40	30	in-vitro	KIEBLO
COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccc(-n3cc[nH+]c3)cc2)c([N+](=O)[O-])c1	ZINC000096398880	553753364	/nfs/dbraw/zinc/75/33/64/553753364.db2.gz	GVWCBSSZKBLLPZ-ONUIUJJFSA-N	1	2	506.544	4.426	40	30		KIEBLO
CCN(Cc1ccccc1)c1ccc(/C=[NH+]/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000097980883	553990967	/nfs/dbraw/zinc/99/09/67/553990967.db2.gz	SBXPIGVZXSBQBO-VFCFBJKWSA-N	1	2	537.711	4.055	40	30		KIEBLO
Oc1c(I)cc(I)cc1/C=N/c1ccc(C[NH+]2CCOCC2)cc1	ZINC000100317449	554303372	/nfs/dbraw/zinc/30/33/72/554303372.db2.gz	LVHSOHSBVNPGMY-SRZZPIQSSA-N	1	2	548.162	4.184	40	30		KIEBLO
O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000100473320	554400173	/nfs/dbraw/zinc/40/01/73/554400173.db2.gz	XXGDWFMAZJHVGK-OKCVXOCRSA-N	1	2	557.636	4.412	40	30		KIEBLO
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1)C1CC1	ZINC000101299605	554713085	/nfs/dbraw/zinc/71/30/85/554713085.db2.gz	QFYLPNWKFGJNPN-AHFSYRQFSA-N	1	2	509.697	4.157	40	30		KIEBLO
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1)C1CC1	ZINC000101299609	554713127	/nfs/dbraw/zinc/71/31/27/554713127.db2.gz	QFYLPNWKFGJNPN-CRBNOVAWSA-N	1	2	509.697	4.157	40	30		KIEBLO
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1)C1CC1	ZINC000101299615	554712984	/nfs/dbraw/zinc/71/29/84/554712984.db2.gz	QFYLPNWKFGJNPN-UEKNMVOQSA-N	1	2	509.697	4.157	40	30		KIEBLO
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1)C1CC1	ZINC000101299619	554713076	/nfs/dbraw/zinc/71/30/76/554713076.db2.gz	QFYLPNWKFGJNPN-DKMLNRGDSA-N	1	2	509.697	4.157	40	30		KIEBLO
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000101299828	554713555	/nfs/dbraw/zinc/71/35/55/554713555.db2.gz	DHBNXRYDIGNJQF-LTBLMGLVSA-N	1	2	598.791	4.272	40	30		KIEBLO
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000101299832	554713549	/nfs/dbraw/zinc/71/35/49/554713549.db2.gz	DHBNXRYDIGNJQF-IOGOCWGRSA-N	1	2	598.791	4.272	40	30		KIEBLO
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000101299835	554713535	/nfs/dbraw/zinc/71/35/35/554713535.db2.gz	DHBNXRYDIGNJQF-GVHIZKQLSA-N	1	2	598.791	4.272	40	30		KIEBLO
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000101299837	554713563	/nfs/dbraw/zinc/71/35/63/554713563.db2.gz	DHBNXRYDIGNJQF-AMCGRDLQSA-N	1	2	598.791	4.272	40	30		KIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301605	554713820	/nfs/dbraw/zinc/71/38/20/554713820.db2.gz	ZIXXGUMNSDGNAQ-RCXMOHGGSA-N	1	2	586.780	4.270	40	30		KIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301606	554713854	/nfs/dbraw/zinc/71/38/54/554713854.db2.gz	ZIXXGUMNSDGNAQ-FZSURXGZSA-N	1	2	586.780	4.270	40	30		KIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301607	554713865	/nfs/dbraw/zinc/71/38/65/554713865.db2.gz	ZIXXGUMNSDGNAQ-KUWYHFEWSA-N	1	2	586.780	4.270	40	30		KIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301610	554713830	/nfs/dbraw/zinc/71/38/30/554713830.db2.gz	ZIXXGUMNSDGNAQ-FUQDXDRDSA-N	1	2	586.780	4.270	40	30		KIEBLO
COc1ccc2[nH]cc(CCNC(NC(O)=CSc3nc4ccccc4[nH]3)=[NH+]c3nc(C)cc(C)n3)c2c1	ZINC000101980227	554863680	/nfs/dbraw/zinc/86/36/80/554863680.db2.gz	WPSPFEFFPGWNKM-UHFFFAOYSA-N	1	2	528.642	4.379	40	30		KIEBLO
COc1ccc(NC(=O)C=C(C)[NH2+]Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1	ZINC000102924133	555148504	/nfs/dbraw/zinc/14/85/04/555148504.db2.gz	ZXHQNPFHQHGPLJ-WGOQTCKBSA-N	1	2	527.559	4.229	40	30		KIEBLO
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N(CC)CC)C1	ZINC000103764016	555472111	/nfs/dbraw/zinc/47/21/11/555472111.db2.gz	SZTGQXFLAKPSIR-FNVGFWRISA-N	1	2	603.702	4.064	40	30		KIEBLO
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N(CC)CC)C1	ZINC000103764021	555472158	/nfs/dbraw/zinc/47/21/58/555472158.db2.gz	SZTGQXFLAKPSIR-CLCAUBNZSA-N	1	2	603.702	4.064	40	30		KIEBLO
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C1	ZINC000103764027	555472221	/nfs/dbraw/zinc/47/22/21/555472221.db2.gz	HZFZYVQXBCZTPV-LBGKPPMZSA-N	1	2	615.713	4.208	40	30		KIEBLO
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C1	ZINC000103764030	555472486	/nfs/dbraw/zinc/47/24/86/555472486.db2.gz	HZFZYVQXBCZTPV-JCJHSNGYSA-N	1	2	615.713	4.208	40	30		KIEBLO
COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5C[C@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@@H+](C)CC3)OCO2	ZINC000105383907	571404537	/nfs/dbraw/zinc/40/45/37/571404537.db2.gz	JIJBIRWDXBJAGK-ZINDRXJASA-N	1	2	545.676	4.223	40	30		KIEBLO
COc1c2c(cc3c1[C@H](C#CCOc1ccc4c(c1)CC[C@H]1[C@H]5C[C@H](O)[C@H](O)[C@@]5(C)CC[C@H]41)[N@H+](C)CC3)OCO2	ZINC000105383907	571404535	/nfs/dbraw/zinc/40/45/35/571404535.db2.gz	JIJBIRWDXBJAGK-ZINDRXJASA-N	1	2	545.676	4.223	40	30		KIEBLO
COc1ccc(CC/[NH+]=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC	ZINC000118920397	571445767	/nfs/dbraw/zinc/44/57/67/571445767.db2.gz	DUKDVBVPSCXKKO-PPUBNIMRSA-N	1	2	567.723	4.030	40	30		KIEBLO
COc1ccc(CC/[NH+]=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC	ZINC000118920398	571445763	/nfs/dbraw/zinc/44/57/63/571445763.db2.gz	DUKDVBVPSCXKKO-YPZYLRHESA-N	1	2	567.723	4.030	40	30		KIEBLO
COc1ccc(CC/[NH+]=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC	ZINC000118920399	571445742	/nfs/dbraw/zinc/44/57/42/571445742.db2.gz	DUKDVBVPSCXKKO-SZFCKAKTSA-N	1	2	567.723	4.030	40	30		KIEBLO
O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCCC2)c1	ZINC000150385106	571468546	/nfs/dbraw/zinc/46/85/46/571468546.db2.gz	NMTGJBPFADEOMW-ZCTHSVRISA-N	1	2	651.702	4.175	40	30		KIEBLO
O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	ZINC000150385114	571468712	/nfs/dbraw/zinc/46/87/12/571468712.db2.gz	BMFNHUCKCXZOHV-BBUXEPKYSA-N	1	2	786.824	4.235	40	30		KIEBLO
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3[N-][NH+]=Cc3ccc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)c([N+](=O)[O-])c3)CC2)cc1	ZINC000150385418	571468732	/nfs/dbraw/zinc/46/87/32/571468732.db2.gz	FAKASZASSXEVIS-HPNXWYHWSA-N	1	2	773.785	4.419	40	30		KIEBLO
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)CC1	ZINC000150389903	571472182	/nfs/dbraw/zinc/47/21/82/571472182.db2.gz	VCKFLTLUPSZBAI-BIZUNTBRSA-N	1	2	665.729	4.421	40	30		KIEBLO
CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	ZINC000150398158	571477171	/nfs/dbraw/zinc/47/71/71/571477171.db2.gz	UBKHKCORSRRERE-ZCTHSVRISA-N	1	2	653.718	4.421	40	30		KIEBLO
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C1	ZINC000150401645	571478391	/nfs/dbraw/zinc/47/83/91/571478391.db2.gz	ZJVMTODUYJMIDT-HBPDYJPNSA-N	1	2	750.835	4.269	40	30		KIEBLO
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C1	ZINC000150401650	571478439	/nfs/dbraw/zinc/47/84/39/571478439.db2.gz	ZJVMTODUYJMIDT-CEFYLSSLSA-N	1	2	750.835	4.269	40	30		KIEBLO
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	ZINC000150402993	571478563	/nfs/dbraw/zinc/47/85/63/571478563.db2.gz	DBDYTFASVDPTRB-UXHLAJHPSA-N	1	2	639.691	4.030	40	30		KIEBLO
Cn1ccnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1[N+](=O)[O-]	ZINC000150451761	571503053	/nfs/dbraw/zinc/50/30/53/571503053.db2.gz	OVSREIUNRPPZJH-NDZAJKAJSA-N	1	2	636.716	4.340	40	30		KIEBLO
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC[C@H](C(=O)N(CC)CC)C2)C1	ZINC000163464606	571535857	/nfs/dbraw/zinc/53/58/57/571535857.db2.gz	PLYVODLVDXYNDX-GEEYKJJFSA-N	1	2	714.846	4.303	40	30		KIEBLO
CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC[C@H](C(=O)N(CC)CC)C2)C1	ZINC000163464696	571535804	/nfs/dbraw/zinc/53/58/04/571535804.db2.gz	PLYVODLVDXYNDX-KFCXNXOQSA-N	1	2	714.846	4.303	40	30		KIEBLO
C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	ZINC000163528050	571536435	/nfs/dbraw/zinc/53/64/35/571536435.db2.gz	AUOWMOMXODSFRD-UZWMFBFFSA-N	1	2	663.713	4.363	40	30		KIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000226452210	572138063	/nfs/dbraw/zinc/13/80/63/572138063.db2.gz	ZIXXGUMNSDGNAQ-SJTDQVLPSA-N	1	2	586.780	4.270	40	30		KIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000226452218	572138284	/nfs/dbraw/zinc/13/82/84/572138284.db2.gz	ZIXXGUMNSDGNAQ-ZNAMGTEESA-N	1	2	586.780	4.270	40	30		KIEBLO
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000239121290	572190780	/nfs/dbraw/zinc/19/07/80/572190780.db2.gz	JQXXHWHPUNPDRT-XBBDLNLKSA-N	1	2	822.953	4.335	40	30		KIEBLO
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O	ZINC000239121291	572190772	/nfs/dbraw/zinc/19/07/72/572190772.db2.gz	JQXXHWHPUNPDRT-ZUEULMJNSA-N	1	2	822.953	4.335	40	30		KIEBLO
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000239121292	572190798	/nfs/dbraw/zinc/19/07/98/572190798.db2.gz	JQXXHWHPUNPDRT-NJJKTQONSA-N	1	2	822.953	4.335	40	30		KIEBLO
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(/C=N/N5CC[NH+](C)CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000239121293	572190746	/nfs/dbraw/zinc/19/07/46/572190746.db2.gz	JQXXHWHPUNPDRT-ZIIGXGRKSA-N	1	2	822.953	4.335	40	30		KIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000245319115	572230838	/nfs/dbraw/zinc/23/08/38/572230838.db2.gz	ZIXXGUMNSDGNAQ-FDXQAXPZSA-N	1	2	586.780	4.270	40	30		KIEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000245319118	572230949	/nfs/dbraw/zinc/23/09/49/572230949.db2.gz	ZIXXGUMNSDGNAQ-SFPRFXRDSA-N	1	2	586.780	4.270	40	30		KIEBLO
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=[NH+]Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC[C@@H](C(=O)N(CC)CC)C2)C1	ZINC000253571860	572300357	/nfs/dbraw/zinc/30/03/57/572300357.db2.gz	PLYVODLVDXYNDX-OENKBKBGSA-N	1	2	714.846	4.303	40	30		KIEBLO
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCC[C@H](C(=O)N(CC)CC)C2)C1	ZINC000253571861	572300351	/nfs/dbraw/zinc/30/03/51/572300351.db2.gz	PLYVODLVDXYNDX-WQAKESJFSA-N	1	2	714.846	4.303	40	30		KIEBLO
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=[NH+]/CCc4ccc(F)cc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	ZINC000257199130	572306184	/nfs/dbraw/zinc/30/61/84/572306184.db2.gz	UGHBHGHMKLPTQY-OSXICOTJSA-N	1	2	655.804	4.033	40	30		KIEBLO
O=C1Nc2ccc(Br)cc2[C@@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3)n[n+]12	ZINC000261362603	572104238	/nfs/dbraw/zinc/10/42/38/572104238.db2.gz	MBQOJOGULDQTNC-DEOSSOPVSA-O	1	2	519.404	4.270	40	30		KIEBLO
O=C1Nc2ccc(Br)cc2[C@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3)n[n+]12	ZINC000261362604	572104211	/nfs/dbraw/zinc/10/42/11/572104211.db2.gz	MBQOJOGULDQTNC-XMMPIXPASA-O	1	2	519.404	4.270	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(Br)c(OC(C)=O)c(OC)c1	ZINC000261363747	572105895	/nfs/dbraw/zinc/10/58/95/572105895.db2.gz	HZMQIRVXLIRHRB-HSZRJFAPSA-O	1	2	558.434	4.025	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Br)c(OC(C)=O)c(OC)c1	ZINC000261363748	572105817	/nfs/dbraw/zinc/10/58/17/572105817.db2.gz	HZMQIRVXLIRHRB-QHCPKHFHSA-O	1	2	558.434	4.025	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc(Br)ccc1OC	ZINC000261364094	572106535	/nfs/dbraw/zinc/10/65/35/572106535.db2.gz	JGBNPVPVWORVEL-JOCHJYFZSA-O	1	2	514.425	4.489	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cc(Br)ccc1OC	ZINC000261364095	572106343	/nfs/dbraw/zinc/10/63/43/572106343.db2.gz	JGBNPVPVWORVEL-QFIPXVFZSA-O	1	2	514.425	4.489	40	30		KIEBLO
O=C1Nc2ccc(Br)cc2[C@@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3F)n[n+]12	ZINC000261364222	572106483	/nfs/dbraw/zinc/10/64/83/572106483.db2.gz	KBLACOIGKBAHCV-DEOSSOPVSA-O	1	2	537.394	4.409	40	30		KIEBLO
O=C1Nc2ccc(Br)cc2[C@]12Nc1ccccc1-c1c(=O)[nH]c(SCc3ccccc3F)n[n+]12	ZINC000261364223	572106430	/nfs/dbraw/zinc/10/64/30/572106430.db2.gz	KBLACOIGKBAHCV-XMMPIXPASA-O	1	2	537.394	4.409	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1c(C)nn(-c2ccccc2)c1Cl	ZINC000261364282	572106496	/nfs/dbraw/zinc/10/64/96/572106496.db2.gz	KLRCDYCDPHJSQG-DEOSSOPVSA-O	1	2	506.011	4.476	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1c(C)nn(-c2ccccc2)c1Cl	ZINC000261364283	572106531	/nfs/dbraw/zinc/10/65/31/572106531.db2.gz	KLRCDYCDPHJSQG-XMMPIXPASA-O	1	2	506.011	4.476	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(OCC)ccc1Br	ZINC000261364372	572106504	/nfs/dbraw/zinc/10/65/04/572106504.db2.gz	LCRXHCCCPACVNY-JOCHJYFZSA-O	1	2	514.425	4.489	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(OCC)ccc1Br	ZINC000261364373	572106554	/nfs/dbraw/zinc/10/65/54/572106554.db2.gz	LCRXHCCCPACVNY-QFIPXVFZSA-O	1	2	514.425	4.489	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(Br)c1	ZINC000261364800	572107345	/nfs/dbraw/zinc/10/73/45/572107345.db2.gz	NUCLZTJNWOBAMM-NRFANRHFSA-O	1	2	500.398	4.099	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)c(Br)c1	ZINC000261364801	572107413	/nfs/dbraw/zinc/10/74/13/572107413.db2.gz	NUCLZTJNWOBAMM-OAQYLSRUSA-O	1	2	500.398	4.099	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(Br)c(I)o1	ZINC000261365427	572107844	/nfs/dbraw/zinc/10/78/44/572107844.db2.gz	SEQJKGVSTHUPBH-GOSISDBHSA-O	1	2	586.229	4.288	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Br)c(I)o1	ZINC000261365428	572107985	/nfs/dbraw/zinc/10/79/85/572107985.db2.gz	SEQJKGVSTHUPBH-SFHVURJKSA-O	1	2	586.229	4.288	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(Br)cc(OCC)c1OC(C)=O	ZINC000261365437	572107818	/nfs/dbraw/zinc/10/78/18/572107818.db2.gz	SHUIPMAMPYKLID-DEOSSOPVSA-O	1	2	572.461	4.415	40	30		KIEBLO
C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(Br)cc(OCC)c1OC(C)=O	ZINC000261365438	572107813	/nfs/dbraw/zinc/10/78/13/572107813.db2.gz	SHUIPMAMPYKLID-XMMPIXPASA-O	1	2	572.461	4.415	40	30		KIEBLO
COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1C#N	ZINC000408568116	572254656	/nfs/dbraw/zinc/25/46/56/572254656.db2.gz	HSUQOCLOUOVMHC-AJZQZXEDSA-N	1	2	518.957	4.367	40	30		KIEBLO
COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1C#N	ZINC000408568120	572254654	/nfs/dbraw/zinc/25/46/54/572254654.db2.gz	HSUQOCLOUOVMHC-BABFKJTQSA-N	1	2	518.957	4.367	40	30		KIEBLO
COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1C#N	ZINC000408568121	572254733	/nfs/dbraw/zinc/25/47/33/572254733.db2.gz	HSUQOCLOUOVMHC-DLXDESGFSA-N	1	2	518.957	4.367	40	30		KIEBLO
COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccccc1C#N	ZINC000408568122	572254731	/nfs/dbraw/zinc/25/47/31/572254731.db2.gz	HSUQOCLOUOVMHC-VFICKSILSA-N	1	2	518.957	4.367	40	30		KIEBLO
C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br	ZINC000408568819	572255362	/nfs/dbraw/zinc/25/53/62/572255362.db2.gz	USXJCPMCCGRCDZ-DFJMNXOESA-N	1	2	537.208	4.345	40	30		KIEBLO
C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br	ZINC000408568821	572255356	/nfs/dbraw/zinc/25/53/56/572255356.db2.gz	USXJCPMCCGRCDZ-IOLVHUCKSA-N	1	2	537.208	4.345	40	30		KIEBLO
C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br	ZINC000408568822	572255336	/nfs/dbraw/zinc/25/53/36/572255336.db2.gz	USXJCPMCCGRCDZ-PTMPUTRESA-N	1	2	537.208	4.345	40	30		KIEBLO
C=CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br	ZINC000408568824	572255314	/nfs/dbraw/zinc/25/53/14/572255314.db2.gz	USXJCPMCCGRCDZ-ZEDFQPKGSA-N	1	2	537.208	4.345	40	30		KIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccccc1C#N	ZINC000408568841	572255346	/nfs/dbraw/zinc/25/53/46/572255346.db2.gz	UXCWGDZGLUJDKA-DWSPACKXSA-N	1	2	533.382	4.468	40	30		KIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1cc(Br)ccc1OCc1ccccc1C#N	ZINC000408568842	572255334	/nfs/dbraw/zinc/25/53/34/572255334.db2.gz	UXCWGDZGLUJDKA-LXISHSFJSA-N	1	2	533.382	4.468	40	30		KIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccccc1C#N	ZINC000408568843	572255366	/nfs/dbraw/zinc/25/53/66/572255366.db2.gz	UXCWGDZGLUJDKA-OSRWISBYSA-N	1	2	533.382	4.468	40	30		KIEBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1cc(Br)ccc1OCc1ccccc1C#N	ZINC000408568844	572255342	/nfs/dbraw/zinc/25/53/42/572255342.db2.gz	UXCWGDZGLUJDKA-SYHLFCKVSA-N	1	2	533.382	4.468	40	30		KIEBLO