smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc(OC)c1O	ZINC000012540929	553389127	/nfs/dbraw/zinc/38/91/27/553389127.db2.gz	NWKCIJLGSFPRPJ-FSJBWODESA-N	-2	0	516.488	3.263	40	30		KGEBRL
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1OCC(=O)[O-]	ZINC000012561302	553394537	/nfs/dbraw/zinc/39/45/37/553394537.db2.gz	QXZRPKNOQTUMSY-YDZHTSKRSA-N	-2	0	500.489	3.314	40	30		KGEBRL
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2OCC(=O)[O-])cc1	ZINC000012581876	553399281	/nfs/dbraw/zinc/39/92/81/553399281.db2.gz	PCSHDEJXEHLSFX-YDZHTSKRSA-N	-2	0	500.489	3.314	40	30		KGEBRL
CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])C1=O	ZINC000012599703	553401029	/nfs/dbraw/zinc/40/10/29/553401029.db2.gz	OAUUYYMJIDTVNN-DAFNUICNSA-N	-2	0	509.500	3.277	40	30		KGEBRL
O=[N+]([O-])c1cccc(/C=N/CCN2CCN(CC/N=C/c3cccc([N+](=O)[O-])c3[O-])C2c2cccc([N+](=O)[O-])c2[O-])c1[O-]	ZINC000043443335	554298827	/nfs/dbraw/zinc/29/88/27/554298827.db2.gz	XGIUKPGAMWNKBH-LPHFKDDMSA-N	-3	0	593.553	3.382	40	30		KGEBRL
O=C1c2c(cc(S(=O)(=O)[O-])cc2Nc2nc(Cl)nc(Cl)n2)C=C(S(=O)(=O)[O-])C1=NNc1ccccc1	ZINC000064633470	1060056195	/nfs/dbraw/zinc/05/61/95/1060056195.db2.gz	JTLZZMCBJJNFAR-JFLMPSFJSA-N	-2	0	571.380	3.062	40	30		KGEBRL
CCCCC/C=C\C/C=C\C[C@@H](C/C=C\C(=O)CCCC(=O)[O-])SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064858196	554518254	/nfs/dbraw/zinc/51/82/54/554518254.db2.gz	HUKLMIHNCYZKON-WDMKDAMPSA-N	-2	0	625.785	3.209	40	30	in-vitro	KGEBRL
CCCCC/C=C\C/C=C\C[C@H](C/C=C\C(=O)CCCC(=O)[O-])SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064858201	554518247	/nfs/dbraw/zinc/51/82/47/554518247.db2.gz	HUKLMIHNCYZKON-ZZJFJCFTSA-N	-2	0	625.785	3.209	40	30	in-vitro	KGEBRL
CCCCC/C=C\C/C=C\C[C@@H](C/C=C\C(=O)CCCC(=O)[O-])SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064858204	554518208	/nfs/dbraw/zinc/51/82/08/554518208.db2.gz	HUKLMIHNCYZKON-BVLSZFESSA-N	-2	0	625.785	3.209	40	30	in-vitro	KGEBRL
CCCCC/C=C\C/C=C\C[C@H](C/C=C\C(=O)CCCC(=O)[O-])SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000064858208	554518149	/nfs/dbraw/zinc/51/81/49/554518149.db2.gz	HUKLMIHNCYZKON-QSNRQYGPSA-N	-2	0	625.785	3.209	40	30	in-vitro	KGEBRL
Nc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000066136587	554529111	/nfs/dbraw/zinc/52/91/11/554529111.db2.gz	DGNZOLSSXQZRDY-DICXZTSXSA-N	-2	0	539.792	3.325	40	30		KGEBRL
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070697920	553613536	/nfs/dbraw/zinc/61/35/36/553613536.db2.gz	RBABBIFBGXJHEC-WTTFOBQBSA-N	-2	0	532.634	3.076	40	30		KGEBRL
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070697924	553613603	/nfs/dbraw/zinc/61/36/03/553613603.db2.gz	RBABBIFBGXJHEC-LWQFNTHTSA-N	-2	0	532.634	3.076	40	30		KGEBRL
NS(=O)(=O)c1ccc([N-]C([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	ZINC000073298328	553652855	/nfs/dbraw/zinc/65/28/55/553652855.db2.gz	ZENVHWHAHYMLHK-UHFFFAOYSA-N	-2	0	515.276	3.424	40	30		KGEBRL
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000085907095	553691700	/nfs/dbraw/zinc/69/17/00/553691700.db2.gz	RBABBIFBGXJHEC-MXWDBEIMSA-N	-2	0	532.634	3.076	40	30		KGEBRL
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000085907098	553691675	/nfs/dbraw/zinc/69/16/75/553691675.db2.gz	RBABBIFBGXJHEC-CRCNZRPJSA-N	-2	0	532.634	3.076	40	30		KGEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCS(=O)(=O)c2ccc(F)cc21	ZINC000096019786	553716830	/nfs/dbraw/zinc/71/68/30/553716830.db2.gz	ZUQUZIYEZKUWKM-ULJHMMPZSA-N	-2	0	548.530	3.227	40	30		KGEBRL
CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000100266329	554266895	/nfs/dbraw/zinc/26/68/95/554266895.db2.gz	NCGHKIRJEDEICM-IRXDYDNUSA-N	-2	0	571.672	3.141	40	30		KGEBRL
CCn1c(=O)c(/C(C)=N/c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)c([O-])c2ccccc21	ZINC000101161091	554659815	/nfs/dbraw/zinc/65/98/15/554659815.db2.gz	CRBSHMYIOXOJRK-WYMPLXKRSA-N	-3	0	532.552	3.220	40	30		KGEBRL
COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4cccc5c(=O)[nH][n-]c(=O)c45)c3=O)n2)cc1	ZINC000101483054	554784812	/nfs/dbraw/zinc/78/48/12/554784812.db2.gz	OIMKFBXEAAARBS-JJKYIXSRSA-N	-2	0	582.558	3.476	40	30		KGEBRL
COc1cc(C(c2c(C)[n-]n(CCC#N)c2=O)c2c(C)[n-]n(CCC#N)c2=O)cc(Br)c1O	ZINC000101620301	554808804	/nfs/dbraw/zinc/80/88/04/554808804.db2.gz	UMPDIQRYMZBYMH-LJQANCHMSA-N	-2	0	515.368	3.180	40	30		KGEBRL
COc1cc(C(c2c(C)[n-]n(CCC#N)c2=O)c2c(C)[n-]n(CCC#N)c2=O)cc(Br)c1O	ZINC000101620304	554808762	/nfs/dbraw/zinc/80/87/62/554808762.db2.gz	UMPDIQRYMZBYMH-IBGZPJMESA-N	-2	0	515.368	3.180	40	30		KGEBRL
CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])C1=O	ZINC000102980601	555187647	/nfs/dbraw/zinc/18/76/47/555187647.db2.gz	OAUUYYMJIDTVNN-NJNXFGOHSA-N	-2	0	509.500	3.277	40	30		KGEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000102980640	555187621	/nfs/dbraw/zinc/18/76/21/555187621.db2.gz	PXEIXVPMKOFNIW-LSHDLFTRSA-N	-2	0	529.443	3.177	40	30		KGEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCS(=O)(=O)c2ccc(F)cc21	ZINC000102980708	555187594	/nfs/dbraw/zinc/18/75/94/555187594.db2.gz	ZUQUZIYEZKUWKM-JJIBRWJFSA-N	-2	0	548.530	3.227	40	30		KGEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000103860392	571367521	/nfs/dbraw/zinc/36/75/21/571367521.db2.gz	GFCIJPJPGMNBAI-LICLKQGHSA-N	-2	0	531.384	3.481	40	30		KGEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000103870350	571368228	/nfs/dbraw/zinc/36/82/28/571368228.db2.gz	CLGRCBRIWGHYKP-RQZCQDPDSA-N	-2	0	531.384	3.481	40	30		KGEBRL
COc1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])ccc1OC)C(=O)Nc1ccccc1	ZINC000104267041	571378132	/nfs/dbraw/zinc/37/81/32/571378132.db2.gz	FKFFIBHARVZJSX-LFBNEXSTSA-N	-3	0	563.570	3.345	40	30		KGEBRL
COc1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])ccc1OC)C(=O)Nc1ccccc1	ZINC000104267047	571378058	/nfs/dbraw/zinc/37/80/58/571378058.db2.gz	FKFFIBHARVZJSX-XMHXSSCDSA-N	-3	0	563.570	3.345	40	30		KGEBRL
COc1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])ccc1OC)C(=O)Nc1ccccc1	ZINC000104267051	571378097	/nfs/dbraw/zinc/37/80/97/571378097.db2.gz	FKFFIBHARVZJSX-JIFSVQRTSA-N	-3	0	563.570	3.345	40	30		KGEBRL
COc1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])ccc1OC)C(=O)Nc1ccccc1	ZINC000104267055	571378054	/nfs/dbraw/zinc/37/80/54/571378054.db2.gz	FKFFIBHARVZJSX-IEBJKEOESA-N	-3	0	563.570	3.345	40	30		KGEBRL
O=C([O-])c1cccc(S(=O)(=O)/N=C2\C=C/C(=N\S(=O)(=O)c3cccc(C(=O)[O-])c3)c3ccccc32)c1	ZINC000104954628	1060060123	/nfs/dbraw/zinc/06/01/23/1060060123.db2.gz	LAQORYICMFYAEN-CDTUYSNOSA-N	-2	0	524.532	3.009	40	30		KGEBRL
O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C=C1	ZINC000110970711	1059669520	/nfs/dbraw/zinc/66/95/20/1059669520.db2.gz	SKSCIBXMAAPAOO-OWOJBTEDSA-N	-2	0	580.600	3.276	40	30		KGEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918792	571445101	/nfs/dbraw/zinc/44/51/01/571445101.db2.gz	UBTSXEPZDNSQIV-LVWSVFCBSA-N	-2	0	613.752	3.261	40	30		KGEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918793	571445087	/nfs/dbraw/zinc/44/50/87/571445087.db2.gz	UBTSXEPZDNSQIV-FRTJABLESA-N	-2	0	613.752	3.261	40	30		KGEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918794	571445076	/nfs/dbraw/zinc/44/50/76/571445076.db2.gz	UBTSXEPZDNSQIV-FCHOKLSHSA-N	-2	0	613.752	3.261	40	30		KGEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918795	571445074	/nfs/dbraw/zinc/44/50/74/571445074.db2.gz	UBTSXEPZDNSQIV-AMCFJBRUSA-N	-2	0	613.752	3.261	40	30		KGEBRL
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118921736	571446369	/nfs/dbraw/zinc/44/63/69/571446369.db2.gz	RBABBIFBGXJHEC-KUVKNRRRSA-N	-2	0	532.634	3.076	40	30		KGEBRL
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118921739	571446385	/nfs/dbraw/zinc/44/63/85/571446385.db2.gz	RBABBIFBGXJHEC-ZKTOYSSWSA-N	-2	0	532.634	3.076	40	30		KGEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118922324	571446746	/nfs/dbraw/zinc/44/67/46/571446746.db2.gz	UBTSXEPZDNSQIV-XRRXIANPSA-N	-2	0	613.752	3.261	40	30		KGEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118922325	571446717	/nfs/dbraw/zinc/44/67/17/571446717.db2.gz	UBTSXEPZDNSQIV-NAMJYGJKSA-N	-2	0	613.752	3.261	40	30		KGEBRL
Cc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O	ZINC000150338640	571457095	/nfs/dbraw/zinc/45/70/95/571457095.db2.gz	LIRUWPZKVZZTHC-DBMXBCQFSA-N	-4	0	872.894	3.477	40	30	aggregator,in-vitro	KGEBRL
C=CCc1cc(C(=O)Nc2c([O-])c3ccc(C[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)ccc1O	ZINC000169748320	1059540461	/nfs/dbraw/zinc/54/04/61/1059540461.db2.gz	UCQXLLWIEOSZIC-IDCRYQTOSA-N	-2	0	582.606	3.053	40	30		KGEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000217337838	571600788	/nfs/dbraw/zinc/60/07/88/571600788.db2.gz	UBTSXEPZDNSQIV-OUXYFKHRSA-N	-2	0	613.752	3.261	40	30		KGEBRL
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000217337930	571600696	/nfs/dbraw/zinc/60/06/96/571600696.db2.gz	UBTSXEPZDNSQIV-RPOPJPQQSA-N	-2	0	613.752	3.261	40	30		KGEBRL
COc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC)C(=O)Nc1ccccc1	ZINC000263607623	1059662515	/nfs/dbraw/zinc/66/25/15/1059662515.db2.gz	SDLXZYXLQUWDNF-UHFFFAOYSA-N	-3	0	653.564	3.162	40	30		KGEBRL
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2cc(Br)c([O-])c(Br)c2)cc1	ZINC000408721522	1059710809	/nfs/dbraw/zinc/71/08/09/1059710809.db2.gz	SCKJGLANZNLSIL-WNFQYIGGSA-N	-2	0	534.172	3.281	40	30		KGEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000408855581	1059743439	/nfs/dbraw/zinc/74/34/39/1059743439.db2.gz	GKKGSIICEGFSMW-LICLKQGHSA-N	-2	0	515.316	3.316	40	30		KGEBRL
C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000408935289	1059767183	/nfs/dbraw/zinc/76/71/83/1059767183.db2.gz	CMXYREDTTYOGNX-OQLLNIDSSA-N	-2	0	548.289	3.229	40	30		KGEBRL
C#CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000408938760	1059035740	/nfs/dbraw/zinc/03/57/40/1059035740.db2.gz	RLOWKZILCAFCJV-MHWRWJLKSA-N	-2	0	560.300	3.067	40	30		KGEBRL
C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000408941996	1059777901	/nfs/dbraw/zinc/77/79/01/1059777901.db2.gz	QHCQUQKBJATXEO-MHWRWJLKSA-N	-2	0	513.300	3.224	40	30		KGEBRL
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000408942417	1059777283	/nfs/dbraw/zinc/77/72/83/1059777283.db2.gz	QTEUTXFKCVRUHF-OQLLNIDSSA-N	-2	0	501.289	3.387	40	30		KGEBRL
C=CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409063368	1059055822	/nfs/dbraw/zinc/05/58/22/1059055822.db2.gz	APSPUUNZRNMYDY-UHFFFAOYSA-N	-2	0	597.513	3.147	40	30		KGEBRL
C#CCOc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1Br	ZINC000409065539	1059852884	/nfs/dbraw/zinc/85/28/84/1059852884.db2.gz	MJVFJFOCNSVEGR-UHFFFAOYSA-N	-2	0	644.367	3.348	40	30		KGEBRL
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)[O-]	ZINC000409066185	1059851991	/nfs/dbraw/zinc/85/19/91/1059851991.db2.gz	KHQNGPURODGTIN-UHFFFAOYSA-N	-2	0	534.359	3.419	40	30		KGEBRL
O=C([O-])COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1Br	ZINC000409067240	1059056429	/nfs/dbraw/zinc/05/64/29/1059056429.db2.gz	OQSPONRLLCLYEK-UHFFFAOYSA-N	-2	0	504.333	3.411	40	30		KGEBRL
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(I)c1OCC(=O)[O-]	ZINC000409070092	1059858292	/nfs/dbraw/zinc/85/82/92/1059858292.db2.gz	ZNBBWPLRXQJMQA-UHFFFAOYSA-N	-2	0	581.359	3.261	40	30		KGEBRL
C=CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC	ZINC000409090358	1059006852	/nfs/dbraw/zinc/00/68/52/1059006852.db2.gz	PDZITNOSMZFITI-UHFFFAOYSA-N	-2	0	553.062	3.038	40	30		KGEBRL
C=CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OCC	ZINC000409094969	1059865735	/nfs/dbraw/zinc/86/57/35/1059865735.db2.gz	GVGWRXJXUQKCKZ-UHFFFAOYSA-N	-2	0	567.089	3.428	40	30		KGEBRL
C#CCOc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1Cl	ZINC000409100457	1059871155	/nfs/dbraw/zinc/87/11/55/1059871155.db2.gz	NNTKZHATEJWEAW-UHFFFAOYSA-N	-2	0	555.465	3.130	40	30		KGEBRL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000409148430	1059903478	/nfs/dbraw/zinc/90/34/78/1059903478.db2.gz	YQGQLOKHEUGSDT-UDWIEESQSA-N	-2	0	538.553	3.347	40	30		KGEBRL
Cc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NN=C1C=CC(=C3C=CC(=NN=C4C(=O)C5C(=CC(S(=O)(=O)[O-])=CC5[NH3+])C=C4S(=O)(=O)[O-])C(C)=C3)C=C1C)C(S(=O)(=O)[O-])=C2	ZINC000409415919	1059997570	/nfs/dbraw/zinc/99/75/70/1059997570.db2.gz	XQKDYNLKSNXDSD-RUWSDYHTSA-N	-3	0	871.906	3.372	40	30		KGEBRL