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@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(O)CCC(=O)[O-])[C@H](C#N)CC1=CC(=O)CC[C@@]13C	ZINC000169302519	205827120	/nfs/dbraw/zinc/82/71/20/205827120.db2.gz	CNHNCPACCLTBMQ-PLVNZOKFSA-N	-1	0	385.504	3.864	1	30		GHEFRM
C=C(C)[C@H]1CC=C(C)[C@]2(O)[C@@H](C(=O)[O-])O[C@@H](c3ccccc3Br)[C@H]12	ZINC000049049972	206208623	/nfs/dbraw/zinc/20/86/23/206208623.db2.gz	HGMTYAXAJQZFRG-WCARXYILSA-N	-1	0	393.277	3.863	1	30		GHEFRM
CN(C(=S)c1c([O-])c2cc(Cl)ccc2n(C)c1=O)c1ccc(F)cc1	ZINC000102211707	535931522	/nfs/dbraw/zinc/93/15/22/535931522.db2.gz	FALIOZGLHVKJAM-OBGWFSINSA-N	-1	0	376.840	3.916	1	30		GHEFRM
O=C([O-])COc1ccc(C=C2C(=O)c3ccccc3C2=O)c(Cl)c1Cl	ZINC000169340612	205829737	/nfs/dbraw/zinc/82/97/37/205829737.db2.gz	AHEDIXVVMYYHAG-UHFFFAOYSA-N	-1	0	377.179	3.919	1	30		GHEFRM
CN(C)c1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1	ZINC000013713024	204505698	/nfs/dbraw/zinc/50/56/98/204505698.db2.gz	KHLVLBMQIJPTHD-ICSPAVNMSA-N	-1	0	381.457	3.685	1	30		GHEFRM
COC1=C(OC)C(=O)C([C@H](CCCCCC(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000043260719	205081241	/nfs/dbraw/zinc/08/12/41/205081241.db2.gz	ATLSMNAJYDJGIK-MRXNPFEDSA-N	-1	0	386.444	3.778	1	30		GHEFRM
C=C1[C@H](O)[C@]23C[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000040392733	206194050	/nfs/dbraw/zinc/19/40/50/206194050.db2.gz	GPMKNKRTOWLBPI-YRZBSQLHSA-N	-1	0	376.493	3.553	1	30		GHEFRM
O=C([O-])CCCCO/N=C(/[C@H](Cc1cnccn1)n1ccnc1)C1CCCCC1	ZINC000003916824	204020545	/nfs/dbraw/zinc/02/05/45/204020545.db2.gz	FMQAUODORDZJAN-GINDCMNVSA-N	-1	0	399.495	3.665	1	30		GHEFRM
CCCCCCCCc1ccc([C@@H]2C[C@@H](CO)[NH2+][C@H]2COP(=O)([O-])[O-])cc1	ZINC000043589915	205083690	/nfs/dbraw/zinc/08/36/90/205083690.db2.gz	DXYHOMLATOQDGJ-UFYCRDLUSA-N	-1	0	399.468	3.505	1	30		GHEFRM
CC[C@@H](C)C(=O)C1=C([O-])[C@@]2(CC=C(C)C)C[C@@H](C(C)(C)O)[C@](C)(C2=O)C1=O	ZINC000103553320	291131992	/nfs/dbraw/zinc/13/19/92/291131992.db2.gz	LUXKGFHAIQDUBG-NFBYLEBQSA-N	-1	0	376.493	3.705	1	30	biogenic,in-vitro	GHEFRM
O=c1oc2ccc(-c3ccccc3)cc2c([O-])c1N=Nc1ccccc1[N+](=O)[O-]	ZINC000072177827	205316948	/nfs/dbraw/zinc/31/69/48/205316948.db2.gz	SNGPQIFTLWDKCC-NMWGTECJSA-N	-1	0	387.351	3.832	1	30		GHEFRM
[O-]C1=C[C@](O)(C(F)(F)C(F)(F)OC(F)(F)F)Oc2ccc(Cl)cc21	ZINC000005770893	204151254	/nfs/dbraw/zinc/15/12/54/204151254.db2.gz	VWVKAINZBUWTHX-SECBINFHSA-N	-1	0	382.615	3.758	1	30		GHEFRM
C=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016928821	204601620	/nfs/dbraw/zinc/60/16/20/204601620.db2.gz	IBMPRVWUMIDHFQ-ICSPAVNMSA-N	-1	0	380.425	3.880	1	30		GHEFRM
O=C([O-])C[C@@H]1S/C(=N\N=C\c2cccc(Cl)c2)N(c2ccccc2)C1=O	ZINC000029038250	204886060	/nfs/dbraw/zinc/88/60/60/204886060.db2.gz	RLGSPGQUHJAFQY-CTFZSEFBSA-N	-1	0	387.848	3.653	1	30		GHEFRM
O=c1[nH]c2cc([N+](=O)[O-])ccc2c([O-])c1N=Nc1ccccc1-c1ccccc1	ZINC000072175600	205316794	/nfs/dbraw/zinc/31/67/94/205316794.db2.gz	QNLQORRHEQRUSM-CLCOLTQESA-N	-1	0	386.367	3.865	1	30		GHEFRM
O=C([O-])CCCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1ncccn1	ZINC000027327891	204854119	/nfs/dbraw/zinc/85/41/19/204854119.db2.gz	QPMLCFHYBDLBGJ-JLPGSUDCSA-N	-1	0	381.354	3.909	1	30		GHEFRM
CC1(C)O[C@@](C)(CCOc2c3ccoc3cc3oc(=O)ccc32)C([O-])=CC1=O	ZINC000103558397	291131155	/nfs/dbraw/zinc/13/11/55/291131155.db2.gz	YUSQLHJMNGGNMX-NRFANRHFSA-N	-1	0	384.384	3.887	1	30	biogenic,in-vitro	GHEFRM
CCCCCCCCc1ccc([C@@H]2C[C@@H](COP(=O)([O-])[O-])[NH2+][C@H]2CO)cc1	ZINC000043589932	205084031	/nfs/dbraw/zinc/08/40/31/205084031.db2.gz	DKHSWCUVNLYVPR-UFYCRDLUSA-N	-1	0	399.468	3.505	1	30		GHEFRM
N#Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3cccc(C4CC4)n3)cc2)cc1	ZINC000040972756	205077004	/nfs/dbraw/zinc/07/70/04/205077004.db2.gz	SXYGMTQRIDWFFQ-UHFFFAOYSA-N	-1	0	375.453	3.720	1	30		GHEFRM
N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1ccc([O-])c(F)c1	ZINC000028567136	207343988	/nfs/dbraw/zinc/34/39/88/207343988.db2.gz	NYQDNOOINWNDBF-UHFFFAOYSA-N	-1	0	378.388	3.776	1	30		GHEFRM
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1Cl	ZINC000028460613	207341897	/nfs/dbraw/zinc/34/18/97/207341897.db2.gz	ZBVKQIOFSQFJCD-UHFFFAOYSA-N	-1	0	375.189	3.595	1	30		GHEFRM
CC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccccc2)cc(Cl)c1[O-]	ZINC000096913612	208328428	/nfs/dbraw/zinc/32/84/28/208328428.db2.gz	BXNQXBIBLAGXOO-UHFFFAOYSA-N	-1	0	395.850	3.982	1	30		GHEFRM
N#Cc1cnc(C(=O)Nc2ccc(-c3cc[n+]([O-])cc3)cc2C2=CCCCC2)[n-]1	ZINC000053296414	222010083	/nfs/dbraw/zinc/01/00/83/222010083.db2.gz	UNUQXPAOWFSCKS-UHFFFAOYSA-N	-1	0	385.427	3.791	1	30		GHEFRM
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)[O-])=CC[C@H]23)C[C@@H](O)C[C@@H]1O	ZINC000040566050	209096231	/nfs/dbraw/zinc/09/62/31/209096231.db2.gz	GVYYMKYTGWQBQF-PKGYXHBESA-N	-1	0	388.504	3.537	1	30		GHEFRM
CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016934283	207080063	/nfs/dbraw/zinc/08/00/63/207080063.db2.gz	YHUKANFVBUWEAQ-FGLCSBSCSA-N	-1	0	383.385	3.527	1	30		GHEFRM
N#Cc1cc(C#N)c2nc([O-])c3c(-c4ccc(Cl)cc4)csc3n2c1=N	ZINC000084632150	208092837	/nfs/dbraw/zinc/09/28/37/208092837.db2.gz	ACZAOALRNKWGAU-UHFFFAOYSA-N	-1	0	377.816	3.798	1	30		GHEFRM
COC1=C(C=C(CCCCCc2cccnc2)C(=O)[O-])C(=O)C(C)=C(C)C1=O	ZINC000001534549	206386145	/nfs/dbraw/zinc/38/61/45/206386145.db2.gz	BIRCIGHPNQZUTP-SFQUDFHCSA-N	-1	0	383.444	3.584	1	30		GHEFRM
C=CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[n-]1	ZINC000028218836	206255821	/nfs/dbraw/zinc/25/58/21/206255821.db2.gz	HGRRYHHGUKKHBB-UHFFFAOYSA-N	-1	0	384.457	3.721	1	30		GHEFRM
CC[C@]12Cc3cc(OCc4nnn[n-]4)c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027895192	207332306	/nfs/dbraw/zinc/33/23/06/207332306.db2.gz	MJZIRENFGKELPB-KRWDZBQOSA-N	-1	0	379.247	3.784	1	30		GHEFRM
O=C([O-])[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1	ZINC000029546321	207364060	/nfs/dbraw/zinc/36/40/60/207364060.db2.gz	AZLPOPCIOIPEGT-ACRUOGEOSA-N	-1	0	397.540	3.852	1	30		GHEFRM
COc1ccc(OC)c2c1c(C(=O)CC(=O)C(=O)[O-])cn2Cc1ccc(F)cc1	ZINC000101148237	208388346	/nfs/dbraw/zinc/38/83/46/208388346.db2.gz	IVCJOZWNBVIQMX-SXGWCWSVSA-N	-1	0	399.374	3.555	1	30		GHEFRM
C=C(CC)C(=O)c1ccc(OCCCC(=O)NCC(=O)[O-])c(Cl)c1Cl	ZINC000026496765	207314886	/nfs/dbraw/zinc/31/48/86/207314886.db2.gz	FTQCGWKXMVETKZ-UHFFFAOYSA-N	-1	0	388.247	3.502	1	30		GHEFRM
COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1I	ZINC000028713577	207346979	/nfs/dbraw/zinc/34/69/79/207346979.db2.gz	QWVCGXALWQIKLW-SOFGYWHQSA-N	-1	0	380.181	3.902	1	30		GHEFRM
COC1=C(OC)C(=O)C([C@@H](CCCCCC(=O)[O-])c2ccccc2)=C(C)C1=O	ZINC000100822405	208382243	/nfs/dbraw/zinc/38/22/43/208382243.db2.gz	ATLSMNAJYDJGIK-INIZCTEOSA-N	-1	0	386.444	3.778	1	30		GHEFRM
COc1cccc2c1c(C(=O)CC(=O)C(=O)[O-])cn2Cc1cc(F)ccc1F	ZINC000101667297	208396383	/nfs/dbraw/zinc/39/63/83/208396383.db2.gz	KNXSVCHOFRTUQC-IUXPMGMMSA-N	-1	0	387.338	3.686	1	30		GHEFRM
C=C(C)[C@H]1Cc2c(oc3cc([O-])cc(O)c3c2=O)-c2c(O)cc(OC)c(O)c21	ZINC000013480176	291129817	/nfs/dbraw/zinc/12/98/17/291129817.db2.gz	PACGEOWZLGJTSP-SNVBAGLBSA-N	-1	0	382.368	3.507	1	30	biogenic,in-vitro	GHEFRM
C=C[C@](O)(C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)[O-])CCCC	ZINC000005821964	206228807	/nfs/dbraw/zinc/22/88/07/206228807.db2.gz	RUFIPEVZPSRREO-LTFQRQOOSA-N	-1	0	378.509	3.807	1	30		GHEFRM
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(N)cc(C(=O)[O-])c3)o2)SC1=S	ZINC000028710835	206255583	/nfs/dbraw/zinc/25/55/83/206255583.db2.gz	ZOZNEQQWWFVOQE-DHDCSXOGSA-N	-1	0	386.454	3.614	1	30		GHEFRM
CC[C@@]12Cc3cc(OCc4nnn[n-]4)c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027895199	207331873	/nfs/dbraw/zinc/33/18/73/207331873.db2.gz	MJZIRENFGKELPB-QGZVFWFLSA-N	-1	0	379.247	3.784	1	30		GHEFRM
CC1CCN(c2cc(/C=C/C(=O)[O-])ccc2NC(=O)c2ccc(C#N)o2)CC1	ZINC000029047158	207353242	/nfs/dbraw/zinc/35/32/42/207353242.db2.gz	HHKFUJAAUZUYJW-XVNBXDOJSA-N	-1	0	379.416	3.738	1	30		GHEFRM
O=C1c2nc[n-]c2C(=O)C(Nc2ccc(C(F)(F)F)cc2)=C1Br	ZINC000027108222	207322733	/nfs/dbraw/zinc/32/27/33/207322733.db2.gz	YNGSKHLELTYEJR-UHFFFAOYSA-N	-1	0	386.127	3.526	1	30		GHEFRM
COc1cc2sc(C(=O)Nc3nnn[n-]3)c(Oc3ccccc3)c2cc1OC	ZINC000028099321	207335412	/nfs/dbraw/zinc/33/54/12/207335412.db2.gz	XUPGMSOTSFAJPR-UHFFFAOYSA-N	-1	0	397.416	3.860	1	30		GHEFRM
CCCNC(=O)c1cc(C#N)c2c3c([nH]c2c1C)[C@@](CCC)(CC(=O)[O-])OCC3	ZINC000071334298	207939133	/nfs/dbraw/zinc/93/91/33/207939133.db2.gz	VBUTWJRHCWJHPP-JOCHJYFZSA-N	-1	0	397.475	3.531	1	30		GHEFRM
O=c1[nH]c2c(cccc2[N+](=O)[O-])c([O-])c1N=Nc1ccc(Cl)c(Cl)c1	ZINC000072177618	207988764	/nfs/dbraw/zinc/98/87/64/207988764.db2.gz	GSZPATKRHJHOSJ-MOSHPQCFSA-N	-1	0	379.159	3.505	1	30		GHEFRM
COc1ccc2c(c1)c(C(C)C)c(C(=O)Nc1nnn[n-]1)n2-c1ccccc1	ZINC000028769746	207347694	/nfs/dbraw/zinc/34/76/94/207347694.db2.gz	JWZXNWGRESSRSR-UHFFFAOYSA-N	-1	0	376.420	3.912	1	30		GHEFRM
CC(C)(C)NC(=O)[C@@]1(CCc2ccccc2)OC([O-])=C(Cc2ccccc2)C1=O	ZINC000100862552	208382390	/nfs/dbraw/zinc/38/23/90/208382390.db2.gz	YSSWAIQWXSYOBZ-DEOSSOPVSA-N	-1	0	393.483	3.884	1	30		GHEFRM
COc1ccc2c(c1)n(-c1ccccc1)c(C(=O)Nc1nnn[n-]1)c2OC(C)C	ZINC000028769385	207347706	/nfs/dbraw/zinc/34/77/06/207347706.db2.gz	PBTRXHPEQYLZFD-UHFFFAOYSA-N	-1	0	392.419	3.576	1	30		GHEFRM
C/C(=N\OCC(F)(F)F)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028977042	207353395	/nfs/dbraw/zinc/35/33/95/207353395.db2.gz	IMACJLLIYTZSSK-KPSZGOFPSA-N	-1	0	398.712	3.904	1	30		GHEFRM
CC(C)(C)NC(=O)[C@]1(CCc2ccccc2)OC([O-])=C(Cc2ccccc2)C1=O	ZINC000100862555	208383838	/nfs/dbraw/zinc/38/38/38/208383838.db2.gz	YSSWAIQWXSYOBZ-XMMPIXPASA-N	-1	0	393.483	3.884	1	30		GHEFRM
Cc1cc(-c2n[n-]c(=S)n2N=CC(Br)=Cc2ccccc2)n[nH]1	ZINC000015987596	207068618	/nfs/dbraw/zinc/06/86/18/207068618.db2.gz	CAKDRPOEJDZTHD-ZMALGDJASA-N	-1	0	389.282	3.909	1	30		GHEFRM
O=C(N=S(=O)([O-])c1ccc2c(c1)CCC2)Nc1ccc(C(F)(F)F)cc1	ZINC000026474846	207314354	/nfs/dbraw/zinc/31/43/54/207314354.db2.gz	DJARGIBLZBPYAT-UHFFFAOYSA-N	-1	0	384.379	3.909	1	30		GHEFRM
N#C[C@H](C(=O)[O-])[C@H]1c2cc(F)ccc2N(Cc2ccc(C(F)(F)F)cc2)C1=O	ZINC000100947793	208382426	/nfs/dbraw/zinc/38/24/26/208382426.db2.gz	FTOPUXSQPJZAPX-GOEBONIOSA-N	-1	0	392.308	3.699	1	30		GHEFRM
COc1cccc2c1c(C(=O)CC(=O)C(=O)[O-])cn2Cc1cc(F)cc(F)c1	ZINC000101718306	208395697	/nfs/dbraw/zinc/39/56/97/208395697.db2.gz	FWKCJYBRMZTPSS-IUXPMGMMSA-N	-1	0	387.338	3.686	1	30		GHEFRM
C=C(C)[C@H]1Cc2c(oc3cc(OC)cc([O-])c3c2=O)-c2c(O)cc(OC)c(O)c21	ZINC000013480178	291129789	/nfs/dbraw/zinc/12/97/89/291129789.db2.gz	QTSYIEYGKIGDKF-LLVKDONJSA-N	-1	0	396.395	3.810	1	30	biogenic,in-vitro	GHEFRM
COc1ccc(/C=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc32)cc1OC	ZINC000098083295	211377347	/nfs/dbraw/zinc/37/73/47/211377347.db2.gz	CLVCEXBVMHEDHD-RGVLZGJSSA-N	-1	0	387.413	3.560	1	30		GHEFRM
C=C[C@](O)(C/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)[O-])CCCC	ZINC000027550496	209177902	/nfs/dbraw/zinc/17/79/02/209177902.db2.gz	RUFIPEVZPSRREO-YPUYMTMXSA-N	-1	0	378.509	3.807	1	30		GHEFRM
O=C([O-])CCCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ccncn1	ZINC000013759509	210087579	/nfs/dbraw/zinc/08/75/79/210087579.db2.gz	JPHMJRKUPXGSTF-JJIBRWJFSA-N	-1	0	381.354	3.909	1	30		GHEFRM
O=C([O-])[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1	ZINC000029546324	210547399	/nfs/dbraw/zinc/54/73/99/210547399.db2.gz	AZLPOPCIOIPEGT-PCCBWWKXSA-N	-1	0	397.540	3.852	1	30		GHEFRM
O=C([O-])CCCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cccnn1	ZINC000013759500	210088298	/nfs/dbraw/zinc/08/82/98/210088298.db2.gz	TWMMLIDYAWSALX-JJIBRWJFSA-N	-1	0	381.354	3.909	1	30		GHEFRM
N#CCSc1n[n-]c2nc3c(c(=O)n21)C1(CCCCC1)Cc1ccccc1-3	ZINC000013639057	210074650	/nfs/dbraw/zinc/07/46/50/210074650.db2.gz	SGNNNDDWYPXSEX-UHFFFAOYSA-N	-1	0	377.473	3.871	1	30		GHEFRM
COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC	ZINC000012318341	209940133	/nfs/dbraw/zinc/94/01/33/209940133.db2.gz	DXLCDPFPXOUIDO-VGGFPCPZSA-N	-1	0	398.440	3.636	1	30		GHEFRM
C=C(C(=O)[O-])[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)CC/C=C(\C)CCC[C@H](C)[C@H](O)[C@@H]1O2	ZINC000005924207	209142965	/nfs/dbraw/zinc/14/29/65/209142965.db2.gz	YVRIFMKYDPCKLL-GMGHCVLVSA-N	-1	0	394.508	3.630	1	30		GHEFRM
N#Cc1cc(Cl)c(Cl)cc1COc1cccc(C(=O)C=C(O)C(=O)[O-])c1	ZINC000101059022	211394628	/nfs/dbraw/zinc/39/46/28/211394628.db2.gz	LXOUTLOJCVSJHE-APSNUPSMSA-N	-1	0	392.194	3.997	1	30		GHEFRM
N#Cc1ccc(OCc2ccnnc2)cc1O[C@@H](C(=O)[O-])c1ccccc1Cl	ZINC000013558064	210066968	/nfs/dbraw/zinc/06/69/68/210066968.db2.gz	OOQCRFOBRIDXEP-LJQANCHMSA-N	-1	0	395.802	3.785	1	30		GHEFRM
COc1cc(OC)c(C(=O)/C=C/c2cccc(C#N)c2)c([O-])c1Br	ZINC000103201833	211423432	/nfs/dbraw/zinc/42/34/32/211423432.db2.gz	IBDWWJKCVATLKQ-VOTSOKGWSA-N	-1	0	388.217	3.940	1	30		GHEFRM
C=CCNC(=S)Nc1ccc(OCc2n[n-]c(=S)n2-c2ccccc2)cc1	ZINC000040953179	212040815	/nfs/dbraw/zinc/04/08/15/212040815.db2.gz	LVYJKEWKKMRYMV-UHFFFAOYSA-N	-1	0	397.529	3.981	1	30		GHEFRM
C=C[C@@](O)(C/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)[O-])CCCC	ZINC000027550500	209177172	/nfs/dbraw/zinc/17/71/72/209177172.db2.gz	RUFIPEVZPSRREO-PVGUHPOUSA-N	-1	0	378.509	3.807	1	30		GHEFRM
CCn1c2cc(C(=O)[O-])ccc2c(C#N)c1-c1ccc(NS(=O)(=O)CC)cc1	ZINC000096907008	211350688	/nfs/dbraw/zinc/35/06/88/211350688.db2.gz	JXYSZHPWRQNLTI-UHFFFAOYSA-N	-1	0	397.456	3.660	1	30		GHEFRM
O=C([O-])c1ccccc1C(=O)/C=C/c1ccc(C(=O)Nc2nccs2)cc1	ZINC000013827296	210093387	/nfs/dbraw/zinc/09/33/87/210093387.db2.gz	IIIMTHLXBXTBGW-JXMROGBWSA-N	-1	0	378.409	3.990	1	30		GHEFRM
Cc1ccc(CN2c3ccc(Br)cc3[C@@H]([C@@H](C#N)C(=O)[O-])C2=O)cc1	ZINC000013494140	210065024	/nfs/dbraw/zinc/06/50/24/210065024.db2.gz	LRGPZOADJXZOAO-WBVHZDCISA-N	-1	0	399.244	3.612	1	30		GHEFRM
COC(=O)/C=C1/CC[C@@](C)(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)C1(C)C	ZINC000001655018	209335772	/nfs/dbraw/zinc/33/57/72/209335772.db2.gz	YJTIOVKGVCFPDN-IFMUVIIVSA-N	-1	0	379.478	3.566	1	30		GHEFRM
Cc1ccc2c(c1)C(=O)/C(=C/c1ccc(Br)cc1)CN2CC(=O)[O-]	ZINC000103208806	136190946	/nfs/dbraw/zinc/19/09/46/136190946.db2.gz	UJWIOISJODUAHM-NTEUORMPSA-N	-1	0	386.245	3.928	1	30		GHEFRM
CS(=O)(=O)[N-]C(=O)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1	ZINC000034717733	581100129	/nfs/dbraw/zinc/10/01/29/581100129.db2.gz	VWSXCEGXUJTKKE-UHFFFAOYSA-N	-1	0	396.390	3.973	1	30		GHEFRM
CSc1ccc(CS[C@H]2CC[C@@H](C(=O)[O-])N2C(=O)[C@H](C)CS)cc1	ZINC000040424211	221923917	/nfs/dbraw/zinc/92/39/17/221923917.db2.gz	KVEJGVRHNDCBOH-UGFHNGPFSA-N	-1	0	385.576	3.609	1	30		GHEFRM
C=C[C@@](O)(C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)[O-])CCCC	ZINC000027550504	209177214	/nfs/dbraw/zinc/17/72/14/209177214.db2.gz	RUFIPEVZPSRREO-JNGIFQFKSA-N	-1	0	378.509	3.807	1	30		GHEFRM
CC[C@@H](C)[C@H](S)C[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])[C@@H](C)CC	ZINC000169312271	211634099	/nfs/dbraw/zinc/63/40/99/211634099.db2.gz	LNBUEXVUHUUIFS-JCZGSWPSSA-N	-1	0	395.565	3.901	1	30		GHEFRM
CCCNC(=O)c1cc(C#N)c2c3c([nH]c2c1C)[C@](CCC)(CC(=O)[O-])OCC3	ZINC000071334296	211046733	/nfs/dbraw/zinc/04/67/33/211046733.db2.gz	VBUTWJRHCWJHPP-QFIPXVFZSA-N	-1	0	397.475	3.531	1	30		GHEFRM
CCCCC/C=C/C1=C2COC(C)(C)O[C@H]2[C@H]2O[C@@]2(C/C=C(\C)C(=O)[O-])C1=O	ZINC000059085409	210925142	/nfs/dbraw/zinc/92/51/42/210925142.db2.gz	KJESBKJFNPXHOA-LNZGVCCXSA-N	-1	0	390.476	3.712	1	30		GHEFRM
CC[C@H](C)[C@H](S)C[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])[C@@H](C)CC	ZINC000029549680	210547652	/nfs/dbraw/zinc/54/76/52/210547652.db2.gz	LNBUEXVUHUUIFS-BHHKEHIISA-N	-1	0	395.565	3.901	1	30		GHEFRM
C[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013472967	210063229	/nfs/dbraw/zinc/06/32/29/210063229.db2.gz	NJEGUEXVKDRURH-DCPHZVHLSA-N	-1	0	396.512	3.630	1	30		GHEFRM
C=CC(C)(C)c1cc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c(OC)c1OC	ZINC000005950753	209190160	/nfs/dbraw/zinc/19/01/60/209190160.db2.gz	VEUAGCPRQFCWJN-HNNXBMFYSA-N	-1	0	384.428	3.938	1	30		GHEFRM
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)[O-])=CC[C@@H]23)C[C@@H](O)C[C@@H]1O	ZINC000040566048	212042295	/nfs/dbraw/zinc/04/22/95/212042295.db2.gz	GVYYMKYTGWQBQF-LGABCDJUSA-N	-1	0	388.504	3.537	1	30		GHEFRM
C=C(C(=O)[O-])[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)CC/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H]1O2	ZINC000031898773	209179635	/nfs/dbraw/zinc/17/96/35/209179635.db2.gz	YVRIFMKYDPCKLL-JRJSPTTBSA-N	-1	0	394.508	3.630	1	30		GHEFRM
C[C@]1(COC(=O)CCC(=O)[O-])CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@@H]1CC#N	ZINC000103286407	211428609	/nfs/dbraw/zinc/42/86/09/211428609.db2.gz	VFXSNZMPBYYQLR-NXWNEQKCSA-N	-1	0	385.460	3.776	1	30		GHEFRM
C/C(=N\[O-])c1ccc(S(=O)(=O)c2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1	ZINC000013743623	210088478	/nfs/dbraw/zinc/08/84/78/210088478.db2.gz	KCVXDXGETJMWGO-LSCADSNKSA-N	-1	0	395.502	3.777	1	30		GHEFRM
COC(=O)/C=C1/CC[C@](C)(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)C1(C)C	ZINC000001655016	212252024	/nfs/dbraw/zinc/25/20/24/212252024.db2.gz	YJTIOVKGVCFPDN-LUQQZNFBSA-N	-1	0	379.478	3.566	1	30		GHEFRM
CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000008654223	221049035	/nfs/dbraw/zinc/04/90/35/221049035.db2.gz	AXDFRKLZPUHKAN-VGGFPCPZSA-N	-1	0	398.440	3.723	1	30		GHEFRM
C#CCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)[O-])ccc1OC(F)F	ZINC000103250106	212081680	/nfs/dbraw/zinc/08/16/80/212081680.db2.gz	XPHFBBHWIPMHOE-CSKARUKUSA-N	-1	0	387.338	3.650	1	30		GHEFRM
CCCCCCCCCS(=O)(=O)Nc1ccccc1C[P@@](=O)([O-])O	ZINC000049878506	222002507	/nfs/dbraw/zinc/00/25/07/222002507.db2.gz	WZOKYUNRNUSPPJ-UHFFFAOYSA-N	-1	0	377.443	3.857	1	30		GHEFRM
COc1cccc2c1c(C(=O)CC(=O)C(=O)[O-])cn2Cc1ccc(F)c(F)c1	ZINC000101660124	222474304	/nfs/dbraw/zinc/47/43/04/222474304.db2.gz	YYVXIRSTJYNHFJ-IUXPMGMMSA-N	-1	0	387.338	3.686	1	30		GHEFRM
CCCCCCCCCS(=O)(=O)Nc1cccc(C[P@@](=O)([O-])O)c1	ZINC000049878604	222002380	/nfs/dbraw/zinc/00/23/80/222002380.db2.gz	VJQDYPNXUZQPPR-UHFFFAOYSA-N	-1	0	377.443	3.857	1	30		GHEFRM
O=C(N=S(=O)([O-])c1ccc2c(c1)CCO2)Nc1ccc(Cl)c(Cl)c1	ZINC000000598541	212143141	/nfs/dbraw/zinc/14/31/41/212143141.db2.gz	VAMFSFIPDOODFH-UHFFFAOYSA-N	-1	0	387.244	3.643	1	30	investigational	GHEFRM
O=C([O-])CCCCO/N=C(/[C@@H](Cc1cnccn1)n1ccnc1)C1CCCCC1	ZINC000011686774	221122175	/nfs/dbraw/zinc/12/21/75/221122175.db2.gz	FMQAUODORDZJAN-RDWWUUERSA-N	-1	0	399.495	3.665	1	30		GHEFRM
C[C@H]1CCC(=NNc2ccc(-c3ccccc3)cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153681	221878937	/nfs/dbraw/zinc/87/89/37/221878937.db2.gz	DKDRAAWIUKRRKP-JZFJEVNKSA-N	-1	0	388.427	3.780	1	30		GHEFRM
O=C([O-])CCCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ncccn1	ZINC000013759506	221287846	/nfs/dbraw/zinc/28/78/46/221287846.db2.gz	QPMLCFHYBDLBGJ-LFVJCYFKSA-N	-1	0	381.354	3.909	1	30		GHEFRM
COc1cc(OC)c(/C=C/C(=O)c2cn(C)c3ccc(C(=O)[O-])cc23)c(OC)c1	ZINC000072126244	222209433	/nfs/dbraw/zinc/20/94/33/222209433.db2.gz	AETYXOMRVVUHCW-SOFGYWHQSA-N	-1	0	395.411	3.798	1	30		GHEFRM
CN(C([S-])=C1C(=O)c2cc(-n3cccc3)ccc2N(C)C1=O)c1ccccc1	ZINC000100832538	535930420	/nfs/dbraw/zinc/93/04/20/535930420.db2.gz	AAQLNUJOMRIYBC-ZBJSNUHESA-N	-1	0	389.480	3.914	1	30		GHEFRM
O=C([O-])Cn1c2ccccc2nc1SCCOc1ccc2ccccc2c1	ZINC000006112874	527637272	/nfs/dbraw/zinc/63/72/72/527637272.db2.gz	SWMBLIICWJBQBE-UHFFFAOYSA-O	-1	0	379.461	3.864	1	30		GHEFRM
O=C([O-])CCCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1cnccn1	ZINC000013759517	221287937	/nfs/dbraw/zinc/28/79/37/221287937.db2.gz	OECSFRMHZALZTD-JJIBRWJFSA-N	-1	0	381.354	3.909	1	30		GHEFRM
CC(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)N=NC(N)=S	ZINC000008684222	221049913	/nfs/dbraw/zinc/04/99/13/221049913.db2.gz	XHLDAIZLKVYAIV-OOXYOOLHSA-N	-1	0	381.457	3.641	1	30		GHEFRM
C#CCCCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)[O-])ccc1OC	ZINC000049785444	222002084	/nfs/dbraw/zinc/00/20/84/222002084.db2.gz	SMDRTTRGMDTDBN-ACCUITESSA-N	-1	0	379.412	3.838	1	30		GHEFRM
Cc1ccc(CN2c3ccc(Br)cc3[C@@H]([C@H](C#N)C(=O)[O-])C2=O)cc1	ZINC000013494142	221269971	/nfs/dbraw/zinc/26/99/71/221269971.db2.gz	LRGPZOADJXZOAO-RDJZCZTQSA-N	-1	0	399.244	3.612	1	30		GHEFRM
C#C[C@@](O)(CC=C(C)C)[C@H](C)CCC[C@]1(C)OC[C@]2(CC(=O)[O-])CC[C@H]1O2	ZINC000027879961	212108202	/nfs/dbraw/zinc/10/82/02/212108202.db2.gz	PKRZBKDXGZCCRW-VBCWZRPASA-N	-1	0	378.509	3.695	1	30		GHEFRM
C=CCN(CC=C)S(=O)(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C	ZINC000013747383	212097420	/nfs/dbraw/zinc/09/74/20/212097420.db2.gz	COKVIQRHDIVKAT-UHFFFAOYSA-N	-1	0	379.526	3.974	1	30		GHEFRM
O=C([O-])CCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21	ZINC000169344581	222535793	/nfs/dbraw/zinc/53/57/93/222535793.db2.gz	VEPKQUOCIKIVPI-LSCVHKIXSA-N	-1	0	379.368	3.534	1	30		GHEFRM
N#Cc1cnc(C(=O)Nc2ccc(-c3ccc[n+]([O-])c3)cc2C2=CCCCC2)[n-]1	ZINC000053296709	222009344	/nfs/dbraw/zinc/00/93/44/222009344.db2.gz	HOIPNVGGHWSRDA-UHFFFAOYSA-N	-1	0	385.427	3.791	1	30		GHEFRM
COc1cc2c(c(C(=O)CC(=O)C(=O)[O-])cn2Cc2ccc(F)cc2)c(OC)c1	ZINC000102821577	222486575	/nfs/dbraw/zinc/48/65/75/222486575.db2.gz	ICQPMQWKTYGPDY-NVMNQCDNSA-N	-1	0	399.374	3.555	1	30		GHEFRM
N#C[C@H](C(=O)[O-])[C@@H]1c2cc(F)ccc2N(Cc2ccc(C(F)(F)F)cc2)C1=O	ZINC000013494133	221270180	/nfs/dbraw/zinc/27/01/80/221270180.db2.gz	FTOPUXSQPJZAPX-HOCLYGCPSA-N	-1	0	392.308	3.699	1	30		GHEFRM
O=C([O-])C[C@H]1S/C(=N\N=C\c2cccc(Cl)c2)N(c2ccccc2)C1=O	ZINC000029038252	221689101	/nfs/dbraw/zinc/68/91/01/221689101.db2.gz	RLGSPGQUHJAFQY-IIAOBIFASA-N	-1	0	387.848	3.653	1	30		GHEFRM
CC[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn([O-])c1=O	ZINC000103534953	291131978	/nfs/dbraw/zinc/13/19/78/291131978.db2.gz	SLIPSEOUWVIWET-NWDJEBEPSA-N	-1	0	395.455	3.656	1	30	biogenic,in-vitro	GHEFRM
CCCC[C@@H](C)C1C(=O)C(=O)[C@@H]2C[C@H](C)C[C@H](C(=O)[O-])[C@H]2[C@]1(C)C(=O)CCO	ZINC000100088510	212117080	/nfs/dbraw/zinc/11/70/80/212117080.db2.gz	DHAUNSINPICAFU-DSGRLQPCSA-N	-1	0	394.508	3.528	1	30	in-vitro	GHEFRM
C=CCN1C(=O)/C(=C/c2ccc(Cc3ccc(C(=O)[O-])cc3)o2)SC1=S	ZINC000028710877	212108988	/nfs/dbraw/zinc/10/89/88/212108988.db2.gz	XMXJQCMQVOAUTB-WJDWOHSUSA-N	-1	0	385.466	3.956	1	30		GHEFRM
CC#CCO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)[O-]	ZINC000028009253	221665370	/nfs/dbraw/zinc/66/53/70/221665370.db2.gz	ZPXNTUOKEKRUGP-FJUMOMBPSA-N	-1	0	397.515	3.937	1	30		GHEFRM
O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1O	ZINC000066065966	222136447	/nfs/dbraw/zinc/13/64/47/222136447.db2.gz	QEAMPCGWOPDNKU-SNAWJCMRSA-N	-1	0	392.161	3.657	1	30		GHEFRM