smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)cc1	ZINC000009910819	195021515	/nfs/dbraw/zinc/02/15/15/195021515.db2.gz	WWFZVLRBRXVSTK-UHFFFAOYSA-N	-1	3	483.933	3.486	50	30		JGEAHM
C=CCOC[C@H](O)CN(CC)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1	ZINC000036207716	128298636	/nfs/dbraw/zinc/29/86/36/128298636.db2.gz	CTEVKUUPJXKUEE-MRXNPFEDSA-N	-1	3	459.568	3.054	50	30		JGEAHM
C=CCOC[C@H](O)CN(CC=C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1	ZINC000036207752	128298778	/nfs/dbraw/zinc/29/87/78/128298778.db2.gz	YYIHRSJGUPMMSE-QGZVFWFLSA-N	-1	3	471.579	3.220	50	30		JGEAHM
C=CCOc1ccccc1CN1c2ccc(C)cc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O	ZINC000009872038	519073154	/nfs/dbraw/zinc/07/31/54/519073154.db2.gz	JLKGUQCBUVSHLT-XMMPIXPASA-N	-1	3	464.547	3.262	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000009066304	520647493	/nfs/dbraw/zinc/64/74/93/520647493.db2.gz	VTYALMZUGXMIEG-BUANBSPESA-N	-1	3	490.560	3.193	50	30		JGEAHM
COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(C#N)c3)[n-]c(=O)c2C1	ZINC000033028775	524454234	/nfs/dbraw/zinc/45/42/34/524454234.db2.gz	QYHGHDWFWVHFMI-UHFFFAOYSA-N	-1	3	461.547	3.352	50	30		JGEAHM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000015769672	526028579	/nfs/dbraw/zinc/02/85/79/526028579.db2.gz	ZZDGOFGTCMHARL-OAQYLSRUSA-N	-1	3	493.497	3.334	50	30		JGEAHM
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1	ZINC000001876555	553999995	/nfs/dbraw/zinc/99/99/95/553999995.db2.gz	OQHKZTVQVRYQIM-FOKLQQMPSA-N	-1	3	465.516	3.354	50	30		JGEAHM
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccc3OC)o2)cc1	ZINC000002723459	554309258	/nfs/dbraw/zinc/30/92/58/554309258.db2.gz	FSYYRNKCTXEXCZ-UHFFFAOYSA-N	-1	3	454.508	3.360	50	30		JGEAHM
[O-]c1cc(O)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br	ZINC000006473864	554543669	/nfs/dbraw/zinc/54/36/69/554543669.db2.gz	OQASPZFLHORQJA-WSDLNYQXSA-N	-1	3	486.330	3.072	50	30		JGEAHM
CN1CCN(c2nc(N=NCc3c[nH]c4ccccc34)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)CC1	ZINC000008872723	554769504	/nfs/dbraw/zinc/76/95/04/554769504.db2.gz	WQIJNYYANXOZID-MFKUBSTISA-N	-1	3	472.513	3.203	50	30		JGEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020309215	555765564	/nfs/dbraw/zinc/76/55/64/555765564.db2.gz	OQKBDSLHNQXMCD-LJQANCHMSA-N	-1	3	459.886	3.484	50	30		JGEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	ZINC000020310082	555768031	/nfs/dbraw/zinc/76/80/31/555768031.db2.gz	UADUKRYGKJIBTE-NRFANRHFSA-N	-1	3	453.495	3.447	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccc(OC)cc1	ZINC000020310148	555768048	/nfs/dbraw/zinc/76/80/48/555768048.db2.gz	WKQQGECVCFLCGZ-JOCHJYFZSA-N	-1	3	454.523	3.330	50	30		JGEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	ZINC000020310086	555768134	/nfs/dbraw/zinc/76/81/34/555768134.db2.gz	UADUKRYGKJIBTE-OAQYLSRUSA-N	-1	3	453.495	3.447	50	30		JGEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@H]1c1cccnc1	ZINC000020310589	555769342	/nfs/dbraw/zinc/76/93/42/555769342.db2.gz	DVYYZMKRVZLNBG-GOSISDBHSA-N	-1	3	460.328	3.080	50	30		JGEAHM
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)[N-]N2C(=O)N[C@](C)(CC)C2=O)c1	ZINC000012914718	556133963	/nfs/dbraw/zinc/13/39/63/556133963.db2.gz	MDOHWTVDNFRJLS-JOCHJYFZSA-N	-1	3	490.969	3.087	50	30		JGEAHM
COc1ccc(C(=O)Nc2nnc(C(F)(F)F)[n-]2)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C	ZINC000026254991	556251479	/nfs/dbraw/zinc/25/14/79/556251479.db2.gz	HUEHGLUPXSRBGW-ZYHUDNBSSA-N	-1	3	461.466	3.325	50	30		JGEAHM
COc1ccc(C(=O)Nc2nc(C(F)(F)F)n[n-]2)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C	ZINC000026254991	556251483	/nfs/dbraw/zinc/25/14/83/556251483.db2.gz	HUEHGLUPXSRBGW-ZYHUDNBSSA-N	-1	3	461.466	3.325	50	30		JGEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(F)cc2)cc1OC	ZINC000018199524	556306830	/nfs/dbraw/zinc/30/68/30/556306830.db2.gz	YQUPBYCAXJAGOB-JLTOFOAXSA-N	-1	3	463.465	3.178	50	30		JGEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2cccs2)cc1OC	ZINC000018200563	556307748	/nfs/dbraw/zinc/30/77/48/556307748.db2.gz	CXEAITITJDVVEN-HXPMCKFVSA-N	-1	3	451.504	3.100	50	30		JGEAHM
CC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2nc3c(cc2C#N)CCCC3)CC1	ZINC000032093294	556415145	/nfs/dbraw/zinc/41/51/45/556415145.db2.gz	QULZOPINBZWYNO-XMMPIXPASA-N	-1	3	472.549	3.220	50	30		JGEAHM
Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)CCc4c(C)[n-]c(=O)c(C#N)c4C)CC3)n2)cc1	ZINC000032788677	556494679	/nfs/dbraw/zinc/49/46/79/556494679.db2.gz	ZNLJRVYDPJLVSL-LJQANCHMSA-N	-1	3	474.565	3.060	50	30		JGEAHM
O=C1c2ccccc2C(=O)C(N2CCN(c3ccc(F)cc3)CC2)=C1[N-]S(=O)(=O)c1cccs1	ZINC000100861613	569772747	/nfs/dbraw/zinc/77/27/47/569772747.db2.gz	FSBCXCRVNYMGSC-UHFFFAOYSA-N	-1	3	497.573	3.279	50	30		JGEAHM
O=C(c1ccco1)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000104179145	569842506	/nfs/dbraw/zinc/84/25/06/569842506.db2.gz	KUWRDOVYNANERP-GHNGSUTGSA-N	-1	3	451.306	3.340	50	30		JGEAHM
NC(=O)c1ccccc1NC(=O)C(=O)C(=C([O-])C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21	ZINC000102299978	130118766	/nfs/dbraw/zinc/11/87/66/130118766.db2.gz	ZBNMKIWFOPKOGJ-TWKGTMJUSA-N	-1	3	468.465	3.104	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)nc3ccccn32)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000009066279	520648834	/nfs/dbraw/zinc/64/88/34/520648834.db2.gz	VTYALMZUGXMIEG-COUQNMRISA-N	-1	3	490.560	3.193	50	30		JGEAHM
COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc(Br)c1[O-]	ZINC000016387412	521941608	/nfs/dbraw/zinc/94/16/08/521941608.db2.gz	UYWHNSPHTXGTQX-FARCUNLSSA-N	-1	3	476.323	3.297	50	30		JGEAHM
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	ZINC000015769675	526027622	/nfs/dbraw/zinc/02/76/22/526027622.db2.gz	ZZDGOFGTCMHARL-NRFANRHFSA-N	-1	3	493.497	3.334	50	30		JGEAHM
N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)c1	ZINC000064941639	526730740	/nfs/dbraw/zinc/73/07/40/526730740.db2.gz	HIWCDJZELNAQAZ-QGZVFWFLSA-N	-1	3	475.502	3.466	50	30		JGEAHM
O=C1Nc2ccc([N+](=O)[O-])cc2C1=N[N-]c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]	ZINC000009335519	527088729	/nfs/dbraw/zinc/08/87/29/527088729.db2.gz	UQUMYGUVSPODPN-UHFFFAOYSA-N	-1	3	482.434	3.072	50	30		JGEAHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	ZINC000012428955	527369775	/nfs/dbraw/zinc/36/97/75/527369775.db2.gz	JLECYCADXSLPQV-LPYMAVHISA-N	-1	3	454.878	3.459	50	30		JGEAHM
C#CCOc1c(Br)cc(Br)cc1/C=C1/SC([N-]C(C)=O)=NC1=O	ZINC000008396556	554571439	/nfs/dbraw/zinc/57/14/39/554571439.db2.gz	DYJSZIDDSHTVSB-WUXMJOGZSA-N	-1	3	458.131	3.330	50	30		JGEAHM
O=C(c1ccco1)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000008834750	554732921	/nfs/dbraw/zinc/73/29/21/554732921.db2.gz	PMOSVOJDOBMEGK-GOSISDBHSA-N	-1	3	451.306	3.497	50	30		JGEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020308947	555765424	/nfs/dbraw/zinc/76/54/24/555765424.db2.gz	LWWYAECJHJPJHU-IBGZPJMESA-N	-1	3	459.886	3.484	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccc(OC)c1	ZINC000020310130	555768157	/nfs/dbraw/zinc/76/81/57/555768157.db2.gz	RQHXUZFDQJAUSE-JOCHJYFZSA-N	-1	3	454.523	3.330	50	30		JGEAHM
Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=S)NCCN3CCOCC3)c2)c(C)c1	ZINC000023408843	556052045	/nfs/dbraw/zinc/05/20/45/556052045.db2.gz	UNRMXTVKKOQBMI-UHFFFAOYSA-N	-1	3	462.641	3.443	50	30		JGEAHM
COc1ccc(C(=O)Nc2nnc(C(F)(F)F)[n-]2)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C	ZINC000026254980	556251505	/nfs/dbraw/zinc/25/15/05/556251505.db2.gz	HUEHGLUPXSRBGW-CMPLNLGQSA-N	-1	3	461.466	3.325	50	30		JGEAHM
COc1ccc(C(=O)Nc2nc(C(F)(F)F)n[n-]2)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C	ZINC000026254980	556251508	/nfs/dbraw/zinc/25/15/08/556251508.db2.gz	HUEHGLUPXSRBGW-CMPLNLGQSA-N	-1	3	461.466	3.325	50	30		JGEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(N(C)C)cc2)cc1OC	ZINC000018200825	556308697	/nfs/dbraw/zinc/30/86/97/556308697.db2.gz	ZCYFGGNNNOGVMJ-OPAMFIHVSA-N	-1	3	488.544	3.105	50	30		JGEAHM
COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc(Br)c1OC	ZINC000018201207	556308934	/nfs/dbraw/zinc/30/89/34/556308934.db2.gz	RUHHJVLZLFWLPS-AWEZNQCLSA-N	-1	3	482.290	3.008	50	30		JGEAHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3Cl)nc(N3CCOCC3)n2)cc1	ZINC000252601946	570085112	/nfs/dbraw/zinc/08/51/12/570085112.db2.gz	FEJVOQSMJJDMJT-UHFFFAOYSA-N	-1	3	454.878	3.459	50	30		JGEAHM
Cc1cccc(S(=O)(=O)c2c(N)n(N=Cc3ccc(O)c([O-])c3)c3nc4ccccc4nc32)c1	ZINC000334158635	570184283	/nfs/dbraw/zinc/18/42/83/570184283.db2.gz	YLHXZOFWBGMIPQ-UHFFFAOYSA-N	-1	3	473.514	3.383	50	30		JGEAHM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)N[O-]	ZINC000003789788	194361576	/nfs/dbraw/zinc/36/15/76/194361576.db2.gz	XFILPEOLDIKJHX-QYZOEREBSA-N	-1	3	477.652	3.098	50	30	in-man	JGEAHM
CCOC(=O)c1sc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nc1[O-]	ZINC000012752619	195106686	/nfs/dbraw/zinc/10/66/86/195106686.db2.gz	VZTUMSFJDKBBQW-SFHVURJKSA-N	-1	3	488.566	3.397	50	30		JGEAHM
CC(N=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	ZINC000008872682	554769234	/nfs/dbraw/zinc/76/92/34/554769234.db2.gz	PDMDOTSTSLCVAO-VULFUBBASA-N	-1	3	479.457	3.104	50	30		JGEAHM
COc1ccc(C([O-])=Cc2nc3ccc(C(=O)N4CCN(c5ccco5)CC4)cc3[nH]c2=O)cc1	ZINC000020156464	555676295	/nfs/dbraw/zinc/67/62/95/555676295.db2.gz	BSFJAUACVKJIHA-JWGURIENSA-N	-1	3	472.501	3.381	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccc(OC)cc1	ZINC000020310144	555768174	/nfs/dbraw/zinc/76/81/74/555768174.db2.gz	WKQQGECVCFLCGZ-QFIPXVFZSA-N	-1	3	454.523	3.330	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@H]1c1ccc(C(=O)OC)cc1	ZINC000020310573	555769178	/nfs/dbraw/zinc/76/91/78/555769178.db2.gz	VPNHAZOKQQSTRR-JOCHJYFZSA-N	-1	3	466.534	3.407	50	30		JGEAHM
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(=O)c4c(-c5cccs5)csc4[n-]3)CC2)cc1	ZINC000023990241	556114834	/nfs/dbraw/zinc/11/48/34/556114834.db2.gz	JKYUWNBTHMBJNO-UHFFFAOYSA-N	-1	3	497.627	3.091	50	30		JGEAHM
CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	ZINC000024508268	556133042	/nfs/dbraw/zinc/13/30/42/556133042.db2.gz	YQZPPFCCCXTPHS-GOSISDBHSA-N	-1	3	496.536	3.181	50	30		JGEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(N(C)C)cc2)cc1OC	ZINC000018200823	556308624	/nfs/dbraw/zinc/30/86/24/556308624.db2.gz	ZCYFGGNNNOGVMJ-KSFYIVLOSA-N	-1	3	488.544	3.105	50	30		JGEAHM
N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1	ZINC000040284340	569823474	/nfs/dbraw/zinc/82/34/74/569823474.db2.gz	LZRNEIZKRYMSGH-HXUWFJFHSA-N	-1	3	459.428	3.432	50	30		JGEAHM
C=CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207211	518997148	/nfs/dbraw/zinc/99/71/48/518997148.db2.gz	VWOBZNUXZIIXRJ-GOSISDBHSA-N	-1	3	471.579	3.035	50	30		JGEAHM
C=CCOc1ccccc1CN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cccc(C)c21	ZINC000009872096	519066900	/nfs/dbraw/zinc/06/69/00/519066900.db2.gz	NGPBSWZGXBKWDM-DEOSSOPVSA-N	-1	3	464.547	3.262	50	30		JGEAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccccc3)C(C)=C2C(C)=O)cc1	ZINC000012402730	519731656	/nfs/dbraw/zinc/73/16/56/519731656.db2.gz	DAUBOBYWXOEXEB-OAQYLSRUSA-N	-1	3	495.479	3.134	50	30		JGEAHM
CCOC(=O)c1[n-]c(COC(=O)/C=C\c2ccc(OCC#N)c(OC)c2)c(C(=O)OCC)c1C	ZINC000033497396	521367946	/nfs/dbraw/zinc/36/79/46/521367946.db2.gz	VTGCJBLRIAWZJV-NTMALXAHSA-N	-1	3	470.478	3.344	50	30		JGEAHM
CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1	ZINC000035540783	524033857	/nfs/dbraw/zinc/03/38/57/524033857.db2.gz	ABONXVZNQWYCTK-ZGRZGVOLSA-N	-1	3	454.548	3.001	50	30		JGEAHM
N#Cc1cccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)c1	ZINC000064941437	526730674	/nfs/dbraw/zinc/73/06/74/526730674.db2.gz	WVXLQYTYQBVBAK-KRWDZBQOSA-N	-1	3	475.502	3.466	50	30		JGEAHM
N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)c1	ZINC000064941937	526731012	/nfs/dbraw/zinc/73/10/12/526731012.db2.gz	BGIOSIHEZJJNOS-QGZVFWFLSA-N	-1	3	457.512	3.327	50	30		JGEAHM
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1	ZINC000001886872	554000810	/nfs/dbraw/zinc/00/08/10/554000810.db2.gz	PYDQHRPMJLXUDT-LGJNPRDNSA-N	-1	3	489.513	3.302	50	30		JGEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1ccncc1	ZINC000020310593	555769120	/nfs/dbraw/zinc/76/91/20/555769120.db2.gz	BDLDIDMBKAPVHJ-SFHVURJKSA-N	-1	3	460.328	3.080	50	30		JGEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1	ZINC000016956613	556187118	/nfs/dbraw/zinc/18/71/18/556187118.db2.gz	JITMRFAVZJMGIC-OAQYLSRUSA-N	-1	3	464.499	3.126	50	30		JGEAHM
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(F)cc2)cc(OC)c1OC	ZINC000018199553	556306819	/nfs/dbraw/zinc/30/68/19/556306819.db2.gz	URDKUOWVAUPFLY-ZUOKHONESA-N	-1	3	493.491	3.186	50	30		JGEAHM
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(F)cc2)cc(OC)c1OC	ZINC000018199555	556306996	/nfs/dbraw/zinc/30/69/96/556306996.db2.gz	URDKUOWVAUPFLY-RBZFPXEDSA-N	-1	3	493.491	3.186	50	30		JGEAHM
COc1cccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC	ZINC000018200561	556307928	/nfs/dbraw/zinc/30/79/28/556307928.db2.gz	VAMXKHRKNJUXNB-GTNSWQLSSA-N	-1	3	451.504	3.100	50	30		JGEAHM
C=CCOC[C@@H](O)CN(CC)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1	ZINC000036207715	518981178	/nfs/dbraw/zinc/98/11/78/518981178.db2.gz	CTEVKUUPJXKUEE-INIZCTEOSA-N	-1	3	459.568	3.054	50	30		JGEAHM
C=CCOc1ccccc1CN1c2ccc(C)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O	ZINC000009872043	519072515	/nfs/dbraw/zinc/07/25/15/519072515.db2.gz	JLKGUQCBUVSHLT-DEOSSOPVSA-N	-1	3	464.547	3.262	50	30		JGEAHM
C=CCc1cccc([C@@H]2OCCn3c(-c4ccc(OC)cc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1[O-]	ZINC000021176072	519142720	/nfs/dbraw/zinc/14/27/20/519142720.db2.gz	MIIMDPKRAQGCEF-VWLOTQADSA-N	-1	3	473.529	3.268	50	30		JGEAHM
N#Cc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)c1	ZINC000033114185	526731359	/nfs/dbraw/zinc/73/13/59/526731359.db2.gz	GYYKMBYTMJMMLW-UHFFFAOYSA-N	-1	3	471.539	3.369	50	30		JGEAHM
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc21	ZINC000001796743	553991138	/nfs/dbraw/zinc/99/11/38/553991138.db2.gz	YELKGOWUOLRQJI-UVHMKAGCSA-N	-1	3	462.510	3.005	50	30		JGEAHM
Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1	ZINC000001900874	554002363	/nfs/dbraw/zinc/00/23/63/554002363.db2.gz	LTSAKGLJXACOCJ-KBKYJPHKSA-N	-1	3	458.503	3.452	50	30		JGEAHM
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1	ZINC000002251864	554115709	/nfs/dbraw/zinc/11/57/09/554115709.db2.gz	CSLZTOYEFIMHTP-WKULSOCRSA-N	-1	3	466.501	3.433	50	30		JGEAHM
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccccc1[O-]	ZINC000002874523	554397563	/nfs/dbraw/zinc/39/75/63/554397563.db2.gz	QTESBPUANSATBP-UHFFFAOYSA-N	-1	3	482.518	3.141	50	30		JGEAHM
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020310289	555768337	/nfs/dbraw/zinc/76/83/37/555768337.db2.gz	QIAJWGIUDMMKJZ-HSZRJFAPSA-N	-1	3	466.534	3.496	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000020310570	555769321	/nfs/dbraw/zinc/76/93/21/555769321.db2.gz	VPNHAZOKQQSTRR-QFIPXVFZSA-N	-1	3	466.534	3.407	50	30		JGEAHM
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)[N-]N2C(=O)N[C@@](C)(CC)C2=O)c1	ZINC000012914722	556134004	/nfs/dbraw/zinc/13/40/04/556134004.db2.gz	MDOHWTVDNFRJLS-QFIPXVFZSA-N	-1	3	490.969	3.087	50	30		JGEAHM
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1	ZINC000017044787	556210799	/nfs/dbraw/zinc/21/07/99/556210799.db2.gz	ZKHBUAUMWCEOTI-JOCHJYFZSA-N	-1	3	495.532	3.250	50	30		JGEAHM
COc1ccc(C(=O)Nc2nnc(C(F)(F)F)[n-]2)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C	ZINC000026254985	556251327	/nfs/dbraw/zinc/25/13/27/556251327.db2.gz	HUEHGLUPXSRBGW-JQWIXIFHSA-N	-1	3	461.466	3.325	50	30		JGEAHM
COc1ccc(C(=O)Nc2nc(C(F)(F)F)n[n-]2)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C	ZINC000026254985	556251331	/nfs/dbraw/zinc/25/13/31/556251331.db2.gz	HUEHGLUPXSRBGW-JQWIXIFHSA-N	-1	3	461.466	3.325	50	30		JGEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2cccs2)cc1OC	ZINC000018200566	556308243	/nfs/dbraw/zinc/30/82/43/556308243.db2.gz	CXEAITITJDVVEN-BUXKBTBVSA-N	-1	3	451.504	3.100	50	30		JGEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(N(C)C)cc2)cc1OC	ZINC000018200829	556308551	/nfs/dbraw/zinc/30/85/51/556308551.db2.gz	ZCYFGGNNNOGVMJ-ZHRRBRCNSA-N	-1	3	488.544	3.105	50	30		JGEAHM
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C([O-])=C(C(=O)C3CC3)[C@@H]2c2ccc(NC(C)=O)cc2)c1	ZINC000062621090	569613530	/nfs/dbraw/zinc/61/35/30/569613530.db2.gz	KDSLLROINITBBC-NRFANRHFSA-N	-1	3	492.484	3.097	50	30		JGEAHM
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C([O-])C3CC3)[C@@H]2c2ccc(NC(C)=O)cc2)c1	ZINC000062621090	569613531	/nfs/dbraw/zinc/61/35/31/569613531.db2.gz	KDSLLROINITBBC-NRFANRHFSA-N	-1	3	492.484	3.097	50	30		JGEAHM
CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N(CC#N)c2ccccc2)ccc1Cl	ZINC000040159005	569822419	/nfs/dbraw/zinc/82/24/19/569822419.db2.gz	KOUONJHSOMTPQP-UHFFFAOYSA-N	-1	3	463.943	3.130	50	30		JGEAHM
O=C(c1ccco1)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000104179148	569842494	/nfs/dbraw/zinc/84/24/94/569842494.db2.gz	KUWRDOVYNANERP-SELCWUDQSA-N	-1	3	451.306	3.340	50	30		JGEAHM
[O-]c1cc(O)c(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br	ZINC000252634641	570089727	/nfs/dbraw/zinc/08/97/27/570089727.db2.gz	WPSKNDWUHJCDRD-UHFFFAOYSA-N	-1	3	476.379	3.472	50	30		JGEAHM
[O-]c1cc(O)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cc1Br	ZINC000252634641	570089728	/nfs/dbraw/zinc/08/97/28/570089728.db2.gz	WPSKNDWUHJCDRD-UHFFFAOYSA-N	-1	3	476.379	3.472	50	30		JGEAHM
O=C(Cc1n[nH]c2ccccc21)N[N-]C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1	ZINC000328591912	570178992	/nfs/dbraw/zinc/17/89/92/570178992.db2.gz	UOCJLPOUCKODLS-UHFFFAOYSA-N	-1	3	463.519	3.460	50	30		JGEAHM
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1N=Cc1ccc(O)c([O-])c1	ZINC000334158309	570184346	/nfs/dbraw/zinc/18/43/46/570184346.db2.gz	FTSRNOBBLOGPMR-UHFFFAOYSA-N	-1	3	459.487	3.075	50	30		JGEAHM
C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)CN(/N=C/c1cc(Br)ccc1[O-])C2=O	ZINC000012661802	195081241	/nfs/dbraw/zinc/08/12/41/195081241.db2.gz	RMIOLDQXUWXCFY-IBYPTGSDSA-N	-1	3	467.323	3.112	50	30	biogenic	JGEAHM
CCOC(=O)c1sc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nc1[O-]	ZINC000012752613	195106602	/nfs/dbraw/zinc/10/66/02/195106602.db2.gz	VZTUMSFJDKBBQW-GOSISDBHSA-N	-1	3	488.566	3.397	50	30		JGEAHM
NC(=O)c1ccccc1NC(=O)C(=O)C(=C([O-])C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21	ZINC000102299982	130118871	/nfs/dbraw/zinc/11/88/71/130118871.db2.gz	ZBNMKIWFOPKOGJ-IRZONMJZSA-N	-1	3	468.465	3.104	50	30		JGEAHM
CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(Br)c1[O-]	ZINC000033668412	520618829	/nfs/dbraw/zinc/61/88/29/520618829.db2.gz	REJXNJFHLDAIBC-FPYGCLRLSA-N	-1	3	496.379	3.470	50	30		JGEAHM
O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccccc3Cl)nc(N3CCOCC3)n2)cc1	ZINC000008872679	527369379	/nfs/dbraw/zinc/36/93/79/527369379.db2.gz	FEJVOQSMJJDMJT-LPYMAVHISA-N	-1	3	454.878	3.459	50	30		JGEAHM
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1	ZINC000102690131	536103617	/nfs/dbraw/zinc/10/36/17/536103617.db2.gz	IDUJOACUZBDJMM-MOBKVPTQSA-N	-1	3	495.532	3.093	50	30		JGEAHM
COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)S2)cc1	ZINC000013942719	555653847	/nfs/dbraw/zinc/65/38/47/555653847.db2.gz	XKPOGLFISCHYDE-SODVTCOWSA-N	-1	3	496.545	3.127	50	30		JGEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020309213	555765743	/nfs/dbraw/zinc/76/57/43/555765743.db2.gz	OQKBDSLHNQXMCD-IBGZPJMESA-N	-1	3	459.886	3.484	50	30		JGEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@H]1c1ccncc1	ZINC000020310596	555769200	/nfs/dbraw/zinc/76/92/00/555769200.db2.gz	BDLDIDMBKAPVHJ-GOSISDBHSA-N	-1	3	460.328	3.080	50	30		JGEAHM
CCOC(=O)C(=N[N-]c1ccc(C(C)=O)cc1)C(=O)c1nn2c(nc(=O)c3ccc(Cl)cc32)s1	ZINC000012562186	556056202	/nfs/dbraw/zinc/05/62/02/556056202.db2.gz	HHZWQGLWOMELGS-YZSQISJMSA-N	-1	3	497.920	3.374	50	30		JGEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(F)cc2)cc1OC	ZINC000018199528	556306925	/nfs/dbraw/zinc/30/69/25/556306925.db2.gz	YQUPBYCAXJAGOB-VLIAUNLRSA-N	-1	3	463.465	3.178	50	30		JGEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2cccs2)cc1OC	ZINC000018200568	556308333	/nfs/dbraw/zinc/30/83/33/556308333.db2.gz	CXEAITITJDVVEN-BLVKFPJESA-N	-1	3	451.504	3.100	50	30		JGEAHM
CC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(c2nc3c(cc2C#N)CCCC3)CC1	ZINC000032093295	556415038	/nfs/dbraw/zinc/41/50/38/556415038.db2.gz	QULZOPINBZWYNO-DEOSSOPVSA-N	-1	3	472.549	3.220	50	30		JGEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	ZINC000067207064	569678196	/nfs/dbraw/zinc/67/81/96/569678196.db2.gz	KPLQPVVDBLCXLY-NRFANRHFSA-N	-1	3	475.501	3.211	50	30		JGEAHM
C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	ZINC000089420147	569718240	/nfs/dbraw/zinc/71/82/40/569718240.db2.gz	YDSIMPAIFAOESX-INIZCTEOSA-N	-1	3	495.432	3.266	50	30		JGEAHM
O=C1c2ccccc2C(=O)C(N2CCN(c3ccccc3)CC2)=C1[N-]S(=O)(=O)c1cccs1	ZINC000100854586	569772368	/nfs/dbraw/zinc/77/23/68/569772368.db2.gz	IGVBOXJPXTXGSG-UHFFFAOYSA-N	-1	3	479.583	3.139	50	30	aggregator	JGEAHM
CC(N=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)c1ccc(F)cc1	ZINC000334160811	570184763	/nfs/dbraw/zinc/18/47/63/570184763.db2.gz	MVNKZVORVNBIGV-MZJWZYIUSA-N	-1	3	452.450	3.335	50	30		JGEAHM
NC(=O)c1ccccc1NC(=O)C(=O)C(=C([O-])C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21	ZINC000102299976	130118797	/nfs/dbraw/zinc/11/87/97/130118797.db2.gz	ZBNMKIWFOPKOGJ-ZMDBSYECSA-N	-1	3	468.465	3.104	50	30		JGEAHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)cc1	ZINC000012389910	518647372	/nfs/dbraw/zinc/64/73/72/518647372.db2.gz	NRZXEDJQCUOYIU-HXUWFJFHSA-N	-1	3	455.518	3.430	50	30		JGEAHM
C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(OCC)cc2)c1	ZINC000033033552	518768696	/nfs/dbraw/zinc/76/86/96/518768696.db2.gz	MMWYRTCIIOJKQD-UHFFFAOYSA-N	-1	3	484.622	3.110	50	30		JGEAHM
C=CCOC[C@H](O)CN(CCC)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1	ZINC000036207730	518992256	/nfs/dbraw/zinc/99/22/56/518992256.db2.gz	YSVFKZWHNKNDEQ-QGZVFWFLSA-N	-1	3	473.595	3.444	50	30		JGEAHM
C=CCOc1ccccc1CN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cccc(C)c21	ZINC000009872091	519067704	/nfs/dbraw/zinc/06/77/04/519067704.db2.gz	NGPBSWZGXBKWDM-XMMPIXPASA-N	-1	3	464.547	3.262	50	30		JGEAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccccc3)C(C)=C2C(C)=O)cc1	ZINC000012402731	519731715	/nfs/dbraw/zinc/73/17/15/519731715.db2.gz	DAUBOBYWXOEXEB-NRFANRHFSA-N	-1	3	495.479	3.134	50	30		JGEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	ZINC000008825982	554714970	/nfs/dbraw/zinc/71/49/70/554714970.db2.gz	FDCRMTFNVBITLV-UHFFFAOYSA-N	-1	3	476.986	3.263	50	30		JGEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	ZINC000020310056	555768013	/nfs/dbraw/zinc/76/80/13/555768013.db2.gz	OMKRICDKCVIAEF-NRFANRHFSA-N	-1	3	453.495	3.447	50	30		JGEAHM
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	ZINC000067207068	569678182	/nfs/dbraw/zinc/67/81/82/569678182.db2.gz	KPLQPVVDBLCXLY-OAQYLSRUSA-N	-1	3	475.501	3.211	50	30		JGEAHM
COc1ccc(S(=O)(=O)c2c(N)n(N=Cc3cccc([O-])c3)c3nc4ccccc4nc32)cc1	ZINC000334158306	570184127	/nfs/dbraw/zinc/18/41/27/570184127.db2.gz	FQVIWHHBTVIZRN-LGSQXRGXSA-N	-1	3	473.514	3.378	50	30		JGEAHM
C=CCc1cccc([C@H]2OCCn3c(-c4ccc(OC)cc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1[O-]	ZINC000021176077	519142918	/nfs/dbraw/zinc/14/29/18/519142918.db2.gz	MIIMDPKRAQGCEF-RUZDIDTESA-N	-1	3	473.529	3.268	50	30		JGEAHM
COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc(OC)c1[O-]	ZINC000009422950	521964383	/nfs/dbraw/zinc/96/43/83/521964383.db2.gz	MTFBAWRDDMIAPR-WOJGMQOQSA-N	-1	3	452.488	3.233	50	30		JGEAHM
C=CCn1c(SCC(=O)NCc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccc1[O-]	ZINC000001125455	553913212	/nfs/dbraw/zinc/91/32/12/553913212.db2.gz	DEZLCULZDSFTPY-UHFFFAOYSA-N	-1	3	467.551	3.212	50	30		JGEAHM
COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2Cc2cccnc2)cc(OC)c1[O-]	ZINC000008991939	554852903	/nfs/dbraw/zinc/85/29/03/554852903.db2.gz	JOPZSNRWVSWELQ-VCHYOVAHSA-N	-1	3	452.488	3.233	50	30		JGEAHM
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)c1C#N	ZINC000009579207	555382417	/nfs/dbraw/zinc/38/24/17/555382417.db2.gz	QXMIKSFUCHORMV-HXUWFJFHSA-N	-1	3	479.581	3.150	50	30		JGEAHM
COc1ccc(/C=N/n2c([O-])nc3c4cc(OC)c(OC)cc4[nH]c3c2=O)cc1CN1CCCC1	ZINC000020233670	555724555	/nfs/dbraw/zinc/72/45/55/555724555.db2.gz	JLAZMMSFOYNPET-LGJNPRDNSA-N	-1	3	477.521	3.087	50	30		JGEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(F)cc2)cc1OC	ZINC000018199526	556306934	/nfs/dbraw/zinc/30/69/34/556306934.db2.gz	YQUPBYCAXJAGOB-XOBRGWDASA-N	-1	3	463.465	3.178	50	30		JGEAHM
COc1cccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC	ZINC000018200559	556307844	/nfs/dbraw/zinc/30/78/44/556307844.db2.gz	VAMXKHRKNJUXNB-APPDUMDISA-N	-1	3	451.504	3.100	50	30		JGEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(N(C)C)cc2)cc1OC	ZINC000018200827	556308605	/nfs/dbraw/zinc/30/86/05/556308605.db2.gz	ZCYFGGNNNOGVMJ-AOMKIAJQSA-N	-1	3	488.544	3.105	50	30		JGEAHM
COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc(Br)c1OC	ZINC000018201209	556308898	/nfs/dbraw/zinc/30/88/98/556308898.db2.gz	RUHHJVLZLFWLPS-CQSZACIVSA-N	-1	3	482.290	3.008	50	30		JGEAHM
COC(=O)[C@@]([O-])(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1)C(F)(F)F	ZINC000097949742	569746887	/nfs/dbraw/zinc/74/68/87/569746887.db2.gz	CAKSROUKIUIVRG-NSHDSACASA-N	-1	3	475.235	3.390	50	30		JGEAHM
COC(=O)[C@]([O-])(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1)C(F)(F)F	ZINC000097949741	569746892	/nfs/dbraw/zinc/74/68/92/569746892.db2.gz	CAKSROUKIUIVRG-LLVKDONJSA-N	-1	3	475.235	3.390	50	30		JGEAHM
Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1	ZINC000334158193	570184168	/nfs/dbraw/zinc/18/41/68/570184168.db2.gz	XJLKUIBQUKNTJD-UHFFFAOYSA-N	-1	3	473.514	3.383	50	30		JGEAHM
C=C(Cl)CSc1nnc(CC[N-]S(=O)(=O)c2c(C)noc2C)n1-c1ccc(OC)cc1	ZINC000011840288	518652579	/nfs/dbraw/zinc/65/25/79/518652579.db2.gz	OQTPVTPUIPKKGZ-UHFFFAOYSA-N	-1	3	484.003	3.246	50	30		JGEAHM
C=CCOC(=O)c1sc2[n-]c(CN(Cc3ccco3)C[C@@H](O)COC(C)(C)C)nc(=O)c2c1C	ZINC000036206776	518980906	/nfs/dbraw/zinc/98/09/06/518980906.db2.gz	ZRROLSLPJXLYEU-MRXNPFEDSA-N	-1	3	489.594	3.407	50	30		JGEAHM
C=CCn1c(SCC(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nnc1-c1ccccc1[O-]	ZINC000009192493	519218071	/nfs/dbraw/zinc/21/80/71/519218071.db2.gz	IUNCWHCRHNQQPK-UHFFFAOYSA-N	-1	3	492.605	3.236	50	30		JGEAHM
[O-]c1cc(O)c(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Br	ZINC000004017936	526335597	/nfs/dbraw/zinc/33/55/97/526335597.db2.gz	WPSKNDWUHJCDRD-LPYMAVHISA-N	-1	3	476.379	3.472	50	30		JGEAHM
[O-]c1cc(O)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cc1Br	ZINC000004017936	526335604	/nfs/dbraw/zinc/33/56/04/526335604.db2.gz	WPSKNDWUHJCDRD-LPYMAVHISA-N	-1	3	476.379	3.472	50	30		JGEAHM
N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)c1	ZINC000064941433	526731263	/nfs/dbraw/zinc/73/12/63/526731263.db2.gz	WVXLQYTYQBVBAK-QGZVFWFLSA-N	-1	3	475.502	3.466	50	30		JGEAHM
C=CCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc21	ZINC000001879918	554000074	/nfs/dbraw/zinc/00/00/74/554000074.db2.gz	CYABOQMWNZORPN-OPEKNORGSA-N	-1	3	465.311	3.433	50	30		JGEAHM
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccc(OC)cc3OC)o2)cc1	ZINC000002723511	554309425	/nfs/dbraw/zinc/30/94/25/554309425.db2.gz	ZFDZVYPWBDWLGO-UHFFFAOYSA-N	-1	3	484.534	3.369	50	30		JGEAHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(\C)c2cccc(NC(=O)c3ccncc3)c2)c1	ZINC000020159669	555676638	/nfs/dbraw/zinc/67/66/38/555676638.db2.gz	YJNOCHZVLQHERE-MFKUBSTISA-N	-1	3	454.508	3.054	50	30		JGEAHM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1	ZINC000016956614	556187170	/nfs/dbraw/zinc/18/71/70/556187170.db2.gz	JITMRFAVZJMGIC-NRFANRHFSA-N	-1	3	464.499	3.126	50	30		JGEAHM
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C([O-])=C(C(=O)C3CC3)[C@H]2c2ccc(NC(C)=O)cc2)c1	ZINC000062621088	569613539	/nfs/dbraw/zinc/61/35/39/569613539.db2.gz	KDSLLROINITBBC-OAQYLSRUSA-N	-1	3	492.484	3.097	50	30		JGEAHM
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C([O-])C3CC3)[C@H]2c2ccc(NC(C)=O)cc2)c1	ZINC000062621088	569613540	/nfs/dbraw/zinc/61/35/40/569613540.db2.gz	KDSLLROINITBBC-OAQYLSRUSA-N	-1	3	492.484	3.097	50	30		JGEAHM
COc1ccc(CN(CC2CCC(C(=O)N[O-])CC2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000020665334	195198513	/nfs/dbraw/zinc/19/85/13/195198513.db2.gz	ANRIGRSOVXGOCJ-UHFFFAOYSA-N	-1	3	477.539	3.106	50	30		JGEAHM
CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)C[N-]S(=O)(=O)/C=C\c1ccccc1	ZINC000096499493	130109559	/nfs/dbraw/zinc/10/95/59/130109559.db2.gz	ABONXVZNQWYCTK-RSXDGXSOSA-N	-1	3	454.548	3.001	50	30		JGEAHM
C=C(C)CN(CC)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1	ZINC000003298923	518593384	/nfs/dbraw/zinc/59/33/84/518593384.db2.gz	VODLFJGACLKPHY-UHFFFAOYSA-N	-1	3	464.971	3.400	50	30		JGEAHM
CCOC(=O)c1[n-]c(COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c(C(=O)OCC)c1C	ZINC000009315502	521368961	/nfs/dbraw/zinc/36/89/61/521368961.db2.gz	VTGCJBLRIAWZJV-CSKARUKUSA-N	-1	3	470.478	3.344	50	30		JGEAHM
N#Cc1cccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)c1	ZINC000064941934	526730347	/nfs/dbraw/zinc/73/03/47/526730347.db2.gz	BGIOSIHEZJJNOS-KRWDZBQOSA-N	-1	3	457.512	3.327	50	30		JGEAHM
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OC)c1	ZINC000002055125	554013233	/nfs/dbraw/zinc/01/32/33/554013233.db2.gz	JKARNFYYDVTNBI-GOSISDBHSA-N	-1	3	466.328	3.321	50	30	biogenic,in-vitro	JGEAHM
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1	ZINC000002254964	554118145	/nfs/dbraw/zinc/11/81/45/554118145.db2.gz	OELGTKDNNUDASA-IPPBACCNSA-N	-1	3	482.500	3.399	50	30		JGEAHM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCc3cccnc3)c([O-])c2c1	ZINC000006296448	554527737	/nfs/dbraw/zinc/52/77/37/554527737.db2.gz	KXTAVEMBKZOHLZ-UHFFFAOYSA-N	-1	3	474.542	3.234	50	30		JGEAHM
CCC(=NCCN1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000008951367	554834217	/nfs/dbraw/zinc/83/42/17/554834217.db2.gz	CSXYUIXXPYXSEC-ZMOGYAJESA-N	-1	3	453.490	3.325	50	30		JGEAHM
N#Cc1cccc(S(=O)(=O)N2CCN(Cc3nc(=O)c4c(-c5cccs5)csc4[n-]3)CC2)c1	ZINC000014250112	555752754	/nfs/dbraw/zinc/75/27/54/555752754.db2.gz	CMGSJLUZNSBOMZ-UHFFFAOYSA-N	-1	3	497.627	3.091	50	30		JGEAHM
Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	ZINC000020310059	555768039	/nfs/dbraw/zinc/76/80/39/555768039.db2.gz	OMKRICDKCVIAEF-OAQYLSRUSA-N	-1	3	453.495	3.447	50	30		JGEAHM
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020310292	555768412	/nfs/dbraw/zinc/76/84/12/555768412.db2.gz	QIAJWGIUDMMKJZ-QHCPKHFHSA-N	-1	3	466.534	3.496	50	30		JGEAHM
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)COC(=O)c2cccc([N-]S(C)(=O)=O)c2)c1C#N	ZINC000012521078	555992420	/nfs/dbraw/zinc/99/24/20/555992420.db2.gz	YXQBUAWTWQINOP-UHFFFAOYSA-N	-1	3	498.536	3.331	50	30		JGEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1Cc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	ZINC000015860627	556032139	/nfs/dbraw/zinc/03/21/39/556032139.db2.gz	IUAREAQPHHLPCS-UHFFFAOYSA-N	-1	3	480.565	3.104	50	30		JGEAHM
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(F)cc2)cc1OC	ZINC000018199522	556306885	/nfs/dbraw/zinc/30/68/85/556306885.db2.gz	YQUPBYCAXJAGOB-VBKZILBWSA-N	-1	3	463.465	3.178	50	30		JGEAHM
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccco3)c([O-])c2c1	ZINC000006296453	569588797	/nfs/dbraw/zinc/58/87/97/569588797.db2.gz	ZVRJDDQMFPHGAC-UHFFFAOYSA-N	-1	3	463.515	3.432	50	30		JGEAHM
CCOc1ccc([C@@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2cccc(S(=O)(=O)N(C)C)c2)cc1	ZINC000065522929	569675663	/nfs/dbraw/zinc/67/56/63/569675663.db2.gz	VULTZNJGSAONJA-OAQYLSRUSA-N	-1	3	470.547	3.215	50	30		JGEAHM
CCOc1ccc([C@@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2cccc(S(=O)(=O)N(C)C)c2)cc1	ZINC000065522929	569675665	/nfs/dbraw/zinc/67/56/65/569675665.db2.gz	VULTZNJGSAONJA-OAQYLSRUSA-N	-1	3	470.547	3.215	50	30		JGEAHM
CCOc1ccc([C@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2cccc(S(=O)(=O)N(C)C)c2)cc1	ZINC000065522931	569675703	/nfs/dbraw/zinc/67/57/03/569675703.db2.gz	VULTZNJGSAONJA-NRFANRHFSA-N	-1	3	470.547	3.215	50	30		JGEAHM
CCOc1ccc([C@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2cccc(S(=O)(=O)N(C)C)c2)cc1	ZINC000065522931	569675705	/nfs/dbraw/zinc/67/57/05/569675705.db2.gz	VULTZNJGSAONJA-NRFANRHFSA-N	-1	3	470.547	3.215	50	30		JGEAHM
N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1	ZINC000040284338	569823363	/nfs/dbraw/zinc/82/33/63/569823363.db2.gz	LZRNEIZKRYMSGH-FQEVSTJZSA-N	-1	3	459.428	3.432	50	30		JGEAHM
C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2C)c1	ZINC000033033506	518769100	/nfs/dbraw/zinc/76/91/00/518769100.db2.gz	ZMBXIHQJADZIAI-UHFFFAOYSA-N	-1	3	454.596	3.020	50	30		JGEAHM
C=CCOC[C@@H](O)CN(CCC)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1	ZINC000036207729	518983692	/nfs/dbraw/zinc/98/36/92/518983692.db2.gz	YSVFKZWHNKNDEQ-KRWDZBQOSA-N	-1	3	473.595	3.444	50	30		JGEAHM
C=CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207399	518995048	/nfs/dbraw/zinc/99/50/48/518995048.db2.gz	PRJJMSLLXDHLCW-LJQANCHMSA-N	-1	3	485.606	3.424	50	30		JGEAHM
C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1cc(Br)ccc1[O-]	ZINC000009227227	519224149	/nfs/dbraw/zinc/22/41/49/519224149.db2.gz	XLJNUBFNYSDDEB-UHFFFAOYSA-N	-1	3	488.367	3.429	50	30		JGEAHM
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1	ZINC000002252983	554116297	/nfs/dbraw/zinc/11/62/97/554116297.db2.gz	QWSBPYSEWRCTQV-FJEPWZHXSA-N	-1	3	496.527	3.441	50	30		JGEAHM
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2cccs2)cc1OC	ZINC000018200564	556307760	/nfs/dbraw/zinc/30/77/60/556307760.db2.gz	CXEAITITJDVVEN-CWTRNNRKSA-N	-1	3	451.504	3.100	50	30		JGEAHM
N#Cc1c(COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]3CCCO3)c2)cn2ccccc12	ZINC000032895874	556525674	/nfs/dbraw/zinc/52/56/74/556525674.db2.gz	MPLFDSUSDOCEQQ-KRWDZBQOSA-N	-1	3	473.938	3.279	50	30		JGEAHM
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1N=Cc1ccc(O)c([O-])c1	ZINC000334158377	570184361	/nfs/dbraw/zinc/18/43/61/570184361.db2.gz	JTVVPCHWTLTJPX-UHFFFAOYSA-N	-1	3	465.516	3.136	50	30		JGEAHM
NC(=O)c1ccccc1NC(=O)C(=O)C(=C([O-])C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21	ZINC000102299985	130118899	/nfs/dbraw/zinc/11/88/99/130118899.db2.gz	ZBNMKIWFOPKOGJ-LDSODUJTSA-N	-1	3	468.465	3.104	50	30		JGEAHM
C=CCOC[C@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207393	518995825	/nfs/dbraw/zinc/99/58/25/518995825.db2.gz	PXOIUWCZNAHIPX-MRXNPFEDSA-N	-1	3	475.567	3.017	50	30		JGEAHM
CCOC(=O)/C(=N\[N-]c1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	ZINC000009309977	520396475	/nfs/dbraw/zinc/39/64/75/520396475.db2.gz	AHHAHKCZMSFQMX-PTGBLXJZSA-N	-1	3	456.484	3.480	50	30		JGEAHM
COc1ccc(/C=C2\Oc3c(c(C)c(CN(C)C)c([O-])c3CN(C)C)C2=O)c(OC)c1OC	ZINC000011865247	523420258	/nfs/dbraw/zinc/42/02/58/523420258.db2.gz	SVTQYDQSNWOEED-ODLFYWEKSA-N	-1	3	456.539	3.466	50	30		JGEAHM
O=C(C1=C([O-])C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	ZINC000009435327	526267640	/nfs/dbraw/zinc/26/76/40/526267640.db2.gz	XSEJVZKIMLWGMU-GOSISDBHSA-N	-1	3	481.288	3.489	50	30		JGEAHM
O=C(C1=C([O-])C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	ZINC000009424950	526267952	/nfs/dbraw/zinc/26/79/52/526267952.db2.gz	XSEJVZKIMLWGMU-SFHVURJKSA-N	-1	3	481.288	3.489	50	30		JGEAHM
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)CC1	ZINC000023823145	526748759	/nfs/dbraw/zinc/74/87/59/526748759.db2.gz	YQSAASGZDBSKSB-UHFFFAOYSA-N	-1	3	491.598	3.030	50	30		JGEAHM
CCN(CC)C(=O)c1sc([N-]C(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c(C#N)c1C	ZINC000002782543	554342477	/nfs/dbraw/zinc/34/24/77/554342477.db2.gz	LKPKRYKRZVANHT-UHFFFAOYSA-N	-1	3	456.484	3.409	50	30		JGEAHM
N#Cc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4F)c(=O)[n-]3)CC2)c1	ZINC000009202280	554973080	/nfs/dbraw/zinc/97/30/80/554973080.db2.gz	VZPRQYGGTLAGFZ-UHFFFAOYSA-N	-1	3	457.469	3.006	50	30		JGEAHM
COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)S2)cc1	ZINC000013942721	555653908	/nfs/dbraw/zinc/65/39/08/555653908.db2.gz	XKPOGLFISCHYDE-RXJBCPCZSA-N	-1	3	496.545	3.127	50	30		JGEAHM
COc1cccc(C([O-])=Cc2nc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3[nH]c2=O)c1	ZINC000020156489	555676199	/nfs/dbraw/zinc/67/61/99/555676199.db2.gz	DFNBOCWGGZSSRM-QJOMJCCJSA-N	-1	3	483.528	3.183	50	30		JGEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1cccnc1	ZINC000020310586	555769142	/nfs/dbraw/zinc/76/91/42/555769142.db2.gz	DVYYZMKRVZLNBG-SFHVURJKSA-N	-1	3	460.328	3.080	50	30		JGEAHM
N#Cc1ccccc1CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000012541979	556016776	/nfs/dbraw/zinc/01/67/76/556016776.db2.gz	HNSZQCLIXUXGPN-UHFFFAOYSA-N	-1	3	499.570	3.462	50	30		JGEAHM
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(F)cc2)cc(OC)c1OC	ZINC000018199557	556307014	/nfs/dbraw/zinc/30/70/14/556307014.db2.gz	URDKUOWVAUPFLY-XCLFUZPHSA-N	-1	3	493.491	3.186	50	30		JGEAHM
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(=O)c4c(-c5ccccc5)csc4[n-]3)CC2)cc1	ZINC000013120995	556335133	/nfs/dbraw/zinc/33/51/33/556335133.db2.gz	YEKMRSPTBBMSPC-UHFFFAOYSA-N	-1	3	491.598	3.030	50	30		JGEAHM
CCc1c(C(=O)Nc2n[n-]c(C(=O)NCc3ccccc3)n2)cnn1-c1ccc([N+](=O)[O-])cc1	ZINC000040157182	569821474	/nfs/dbraw/zinc/82/14/74/569821474.db2.gz	WHUOIDGTEFCGSA-UHFFFAOYSA-N	-1	3	460.454	3.027	50	30		JGEAHM
COc1ccc(S(=O)(=O)c2c(N)n(N=Cc3ccccc3[O-])c3nc4ccccc4nc32)cc1	ZINC000334158421	570184365	/nfs/dbraw/zinc/18/43/65/570184365.db2.gz	NDILQXDGMVHSFG-UHFFFAOYSA-N	-1	3	473.514	3.378	50	30		JGEAHM
CC(=O)Nc1ccc(C(C)N=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1	ZINC000334160339	570184643	/nfs/dbraw/zinc/18/46/43/570184643.db2.gz	BHPLBFBPPMWNNJ-WKULSOCRSA-N	-1	3	491.512	3.155	50	30		JGEAHM
O=C(C1=C([O-])C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	ZINC000102886696	130367981	/nfs/dbraw/zinc/36/79/81/130367981.db2.gz	UPKMLPYHQGZGLU-SELCWUDQSA-N	-1	3	481.288	3.332	50	30		JGEAHM
CCOc1cc(/C=C\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(Br)c1[O-]	ZINC000033668411	520636652	/nfs/dbraw/zinc/63/66/52/520636652.db2.gz	REJXNJFHLDAIBC-BAQGIRSFSA-N	-1	3	496.379	3.470	50	30		JGEAHM
Cc1ccc(S(=O)(=O)N=C([O-])NCCCN2CCN(Cc3c(F)cccc3Cl)CC2)cc1	ZINC000022790869	525482681	/nfs/dbraw/zinc/48/26/81/525482681.db2.gz	CNFVBQPWCKMJSS-UHFFFAOYSA-N	-1	3	483.009	3.188	50	30		JGEAHM
Cc1ccc(S(=O)([O-])=NC(=O)NCCCN2CCN(Cc3c(F)cccc3Cl)CC2)cc1	ZINC000022790869	525482685	/nfs/dbraw/zinc/48/26/85/525482685.db2.gz	CNFVBQPWCKMJSS-UHFFFAOYSA-N	-1	3	483.009	3.188	50	30		JGEAHM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCCN2CCN(Cc3c(F)cccc3Cl)CC2)cc1	ZINC000022790869	525482691	/nfs/dbraw/zinc/48/26/91/525482691.db2.gz	CNFVBQPWCKMJSS-UHFFFAOYSA-N	-1	3	483.009	3.188	50	30		JGEAHM
Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)COC(=O)c2cccc([N-]S(C)(=O)=O)c2)c1C#N	ZINC000012520882	525678672	/nfs/dbraw/zinc/67/86/72/525678672.db2.gz	NIFWPDOVEYLIQV-UHFFFAOYSA-N	-1	3	484.509	3.272	50	30		JGEAHM
N#Cc1cccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)c1	ZINC000064941642	526731140	/nfs/dbraw/zinc/73/11/40/526731140.db2.gz	HIWCDJZELNAQAZ-KRWDZBQOSA-N	-1	3	475.502	3.466	50	30		JGEAHM
O=C1c2ccccc2C(=O)C(N2CCN(Cc3ccccc3)CC2)=C1[N-]S(=O)(=O)c1cccs1	ZINC000009273033	527128909	/nfs/dbraw/zinc/12/89/09/527128909.db2.gz	FLKGIIDULITLQM-UHFFFAOYSA-N	-1	3	493.610	3.135	50	30		JGEAHM
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1	ZINC000002257129	554119580	/nfs/dbraw/zinc/11/95/80/554119580.db2.gz	SSKBCVSIWDZMNJ-CCVNUDIWSA-N	-1	3	452.474	3.390	50	30		JGEAHM
C=CCOc1c(I)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC	ZINC000013897218	555644502	/nfs/dbraw/zinc/64/45/02/555644502.db2.gz	LHTMBSXKOMAEHQ-ZROIWOOFSA-N	-1	3	472.304	3.361	50	30		JGEAHM
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020308950	555765297	/nfs/dbraw/zinc/76/52/97/555765297.db2.gz	LWWYAECJHJPJHU-LJQANCHMSA-N	-1	3	459.886	3.484	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccccc1OC	ZINC000020310120	555767953	/nfs/dbraw/zinc/76/79/53/555767953.db2.gz	RGXURLCQRULGOP-QFIPXVFZSA-N	-1	3	454.523	3.330	50	30		JGEAHM
COc1ccc(C(=O)Nc2nnc(C(F)(F)F)[n-]2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C	ZINC000026254997	556251430	/nfs/dbraw/zinc/25/14/30/556251430.db2.gz	HUEHGLUPXSRBGW-PWSUYJOCSA-N	-1	3	461.466	3.325	50	30		JGEAHM
COc1ccc(C(=O)Nc2nc(C(F)(F)F)n[n-]2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C	ZINC000026254997	556251434	/nfs/dbraw/zinc/25/14/34/556251434.db2.gz	HUEHGLUPXSRBGW-PWSUYJOCSA-N	-1	3	461.466	3.325	50	30		JGEAHM
Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCc1nnc(-c2ccc(Br)s2)o1	ZINC000019354875	556343952	/nfs/dbraw/zinc/34/39/52/556343952.db2.gz	GHJCJQPMBLSJEJ-UHFFFAOYSA-N	-1	3	463.313	3.413	50	30		JGEAHM
N#Cc1c(COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C[C@H]3CCCO3)c2)cn2ccccc12	ZINC000032895875	556525698	/nfs/dbraw/zinc/52/56/98/556525698.db2.gz	MPLFDSUSDOCEQQ-QGZVFWFLSA-N	-1	3	473.938	3.279	50	30		JGEAHM
C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2Cl)s1	ZINC000034895904	569669430	/nfs/dbraw/zinc/66/94/30/569669430.db2.gz	AWKOEIOPYKETPZ-UHFFFAOYSA-N	-1	3	488.060	3.048	50	30		JGEAHM
CCOC(=O)c1sc([N-]N=C(C(C)=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C	ZINC000096751820	569742877	/nfs/dbraw/zinc/74/28/77/569742877.db2.gz	CDSGOLAOJGXQET-KQWNVCNZSA-N	-1	3	490.494	3.314	50	30		JGEAHM
[O-]c1cc(O)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br	ZINC000252623387	570087813	/nfs/dbraw/zinc/08/78/13/570087813.db2.gz	OQASPZFLHORQJA-UHFFFAOYSA-N	-1	3	486.330	3.072	50	30		JGEAHM
N#Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(=O)[n-]c(=O)n(Cc4ccco4)c3N2)cc1	ZINC000001311935	194083548	/nfs/dbraw/zinc/08/35/48/194083548.db2.gz	CKYDEVZNNNLHGK-UHFFFAOYSA-N	-1	3	483.328	3.242	50	30	aggregator	JGEAHM
C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)cc1	ZINC000012389911	518647722	/nfs/dbraw/zinc/64/77/22/518647722.db2.gz	NRZXEDJQCUOYIU-FQEVSTJZSA-N	-1	3	455.518	3.430	50	30		JGEAHM
C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(CC)cc2)c1	ZINC000033033467	518768823	/nfs/dbraw/zinc/76/88/23/518768823.db2.gz	QIDQRVVYOOQPFF-UHFFFAOYSA-N	-1	3	468.623	3.274	50	30		JGEAHM
C=CCOC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1	ZINC000036207210	518989261	/nfs/dbraw/zinc/98/92/61/518989261.db2.gz	VWOBZNUXZIIXRJ-SFHVURJKSA-N	-1	3	471.579	3.035	50	30		JGEAHM
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1[O-]	ZINC000009235148	519218223	/nfs/dbraw/zinc/21/82/23/519218223.db2.gz	QZLUPJHLCINSCT-UHFFFAOYSA-N	-1	3	451.552	3.404	50	30		JGEAHM
COCCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc21	ZINC000002247695	554112400	/nfs/dbraw/zinc/11/24/00/554112400.db2.gz	NOUVOUGXVPLSPV-RPPGKUMJSA-N	-1	3	497.353	3.283	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccc(OC)c1	ZINC000020310127	555768163	/nfs/dbraw/zinc/76/81/63/555768163.db2.gz	RQHXUZFDQJAUSE-QFIPXVFZSA-N	-1	3	454.523	3.330	50	30		JGEAHM
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020310308	555768345	/nfs/dbraw/zinc/76/83/45/555768345.db2.gz	DRQIXDLZGBZYLF-QFIPXVFZSA-N	-1	3	454.523	3.330	50	30		JGEAHM
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1	ZINC000017044790	556210768	/nfs/dbraw/zinc/21/07/68/556210768.db2.gz	ZKHBUAUMWCEOTI-QFIPXVFZSA-N	-1	3	495.532	3.250	50	30		JGEAHM
Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)CCc4c(C)[n-]c(=O)c(C#N)c4C)CC3)n2)cc1	ZINC000032788683	556494767	/nfs/dbraw/zinc/49/47/67/556494767.db2.gz	ZNLJRVYDPJLVSL-IBGZPJMESA-N	-1	3	474.565	3.060	50	30		JGEAHM
C[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	ZINC000089420148	569718308	/nfs/dbraw/zinc/71/83/08/569718308.db2.gz	YDSIMPAIFAOESX-MRXNPFEDSA-N	-1	3	495.432	3.266	50	30		JGEAHM
CN1C[C@H](OS(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C[N-]S(=O)(=O)c1ccc(F)cc1Cl	ZINC000240555658	570053064	/nfs/dbraw/zinc/05/30/64/570053064.db2.gz	GWZIKXCXJUFRQW-UONOGXRCSA-N	-1	3	515.387	3.028	50	30		JGEAHM
C=CCOC(=O)c1sc2[n-]c(CN(Cc3ccco3)C[C@H](O)COC(C)(C)C)nc(=O)c2c1C	ZINC000036206775	518980994	/nfs/dbraw/zinc/98/09/94/518980994.db2.gz	ZRROLSLPJXLYEU-INIZCTEOSA-N	-1	3	489.594	3.407	50	30		JGEAHM
C=CCOC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207398	518988944	/nfs/dbraw/zinc/98/89/44/518988944.db2.gz	PRJJMSLLXDHLCW-IBGZPJMESA-N	-1	3	485.606	3.424	50	30		JGEAHM
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1	ZINC000102690134	536103476	/nfs/dbraw/zinc/10/34/76/536103476.db2.gz	IDUJOACUZBDJMM-HOGKFDNTSA-N	-1	3	495.532	3.093	50	30		JGEAHM
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OC)c1	ZINC000002055126	554013117	/nfs/dbraw/zinc/01/31/17/554013117.db2.gz	JKARNFYYDVTNBI-SFHVURJKSA-N	-1	3	466.328	3.321	50	30	biogenic,in-vitro	JGEAHM
O=C(c1ccco1)C1=C([O-])C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000008834751	554732877	/nfs/dbraw/zinc/73/28/77/554732877.db2.gz	PMOSVOJDOBMEGK-SFHVURJKSA-N	-1	3	451.306	3.497	50	30		JGEAHM
Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)c4cccc(C#N)c4)CC2)[n-]c3=O)cc1	ZINC000009250545	555023932	/nfs/dbraw/zinc/02/39/32/555023932.db2.gz	VJJXFDQWTNGFCO-UHFFFAOYSA-N	-1	3	453.506	3.175	50	30		JGEAHM
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)c1C#N	ZINC000009579206	555382556	/nfs/dbraw/zinc/38/25/56/555382556.db2.gz	QXMIKSFUCHORMV-FQEVSTJZSA-N	-1	3	479.581	3.150	50	30		JGEAHM
COc1ccc(C([O-])=Cc2nc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3[nH]c2=O)cc1	ZINC000020156467	555676205	/nfs/dbraw/zinc/67/62/05/555676205.db2.gz	KXRHFIGEINFEPM-QJOMJCCJSA-N	-1	3	483.528	3.183	50	30		JGEAHM
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccccc1OC	ZINC000020310123	555767968	/nfs/dbraw/zinc/76/79/68/555767968.db2.gz	RGXURLCQRULGOP-JOCHJYFZSA-N	-1	3	454.523	3.330	50	30		JGEAHM
CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	ZINC000024508273	556133067	/nfs/dbraw/zinc/13/30/67/556133067.db2.gz	YQZPPFCCCXTPHS-SFHVURJKSA-N	-1	3	496.536	3.181	50	30		JGEAHM
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(F)cc2)cc(OC)c1OC	ZINC000018199551	556307019	/nfs/dbraw/zinc/30/70/19/556307019.db2.gz	URDKUOWVAUPFLY-RNODOKPDSA-N	-1	3	493.491	3.186	50	30		JGEAHM
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)c(S(=O)(=O)[N-]N)c1	ZINC000261491564	570169844	/nfs/dbraw/zinc/16/98/44/570169844.db2.gz	XPUPLPYYXFSIDA-UHFFFAOYSA-N	-1	3	462.543	3.378	50	30		JGEAHM
COc1ccc(S(=O)(=O)c2c(N)n(N=Cc3ccc(O)c([O-])c3)c3nc4ccccc4nc32)cc1	ZINC000334158284	570184151	/nfs/dbraw/zinc/18/41/51/570184151.db2.gz	DGJMKLGUPMPZHM-UHFFFAOYSA-N	-1	3	489.513	3.083	50	30		JGEAHM
C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)ccc1Cl	ZINC000021137319	195281068	/nfs/dbraw/zinc/28/10/68/195281068.db2.gz	WPKCFOKGBMAYMY-UHFFFAOYSA-N	-1	3	481.983	3.246	50	30		JGEAHM
O=C(C1=C([O-])C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	ZINC000102886694	130367759	/nfs/dbraw/zinc/36/77/59/130367759.db2.gz	UPKMLPYHQGZGLU-GHNGSUTGSA-N	-1	3	481.288	3.332	50	30		JGEAHM
C#CCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Br	ZINC000009762552	518315655	/nfs/dbraw/zinc/31/56/55/518315655.db2.gz	DNYSCNGDCUXDOI-KPKJPENVSA-N	-1	3	458.131	3.330	50	30		JGEAHM
C=CCOC[C@@H](O)CN(CC=C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1	ZINC000036207751	518983249	/nfs/dbraw/zinc/98/32/49/518983249.db2.gz	YYIHRSJGUPMMSE-KRWDZBQOSA-N	-1	3	471.579	3.220	50	30		JGEAHM
C=CCOC[C@@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1	ZINC000036207392	518990275	/nfs/dbraw/zinc/99/02/75/518990275.db2.gz	PXOIUWCZNAHIPX-INIZCTEOSA-N	-1	3	475.567	3.017	50	30		JGEAHM
C=CCn1c(SCC(=O)Nc2ccccc2N2CCOCC2)nnc1-c1ccccc1[O-]	ZINC000009235075	519225731	/nfs/dbraw/zinc/22/57/31/519225731.db2.gz	SHFOTAMSDCJQQO-UHFFFAOYSA-N	-1	3	451.552	3.404	50	30		JGEAHM
CCOc1c(Br)cc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc1OC	ZINC000018201146	520592626	/nfs/dbraw/zinc/59/26/26/520592626.db2.gz	YJDCRIMDBXSGFK-HNNXBMFYSA-N	-1	3	496.317	3.398	50	30		JGEAHM
COc1ccc([N+](=O)[O-])cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1	ZINC000014921289	525453581	/nfs/dbraw/zinc/45/35/81/525453581.db2.gz	ZREBFXLFOFVMRG-LPYMAVHISA-N	-1	3	479.457	3.486	50	30		JGEAHM
[O-]c1ccc(Br)cc1C=NN=c1nc(NCc2ccccc2)[nH]c(N2CCOCC2)n1	ZINC000015228190	526341980	/nfs/dbraw/zinc/34/19/80/526341980.db2.gz	RCBHZKFHAKNNCR-ZVHZXABRSA-N	-1	3	484.358	3.234	50	30		JGEAHM
[O-]c1ccc(Br)cc1CN=Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	ZINC000015228190	526341987	/nfs/dbraw/zinc/34/19/87/526341987.db2.gz	RCBHZKFHAKNNCR-ZVHZXABRSA-N	-1	3	484.358	3.234	50	30		JGEAHM
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1	ZINC000001874906	554000101	/nfs/dbraw/zinc/00/01/01/554000101.db2.gz	HNKFXZSNLWEWJE-DHRITJCHSA-N	-1	3	459.487	3.293	50	30		JGEAHM
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cc(OC)cc(OC)c3)o2)cc1	ZINC000002723528	554309469	/nfs/dbraw/zinc/30/94/69/554309469.db2.gz	ITDWLWWFRWXIBR-UHFFFAOYSA-N	-1	3	484.534	3.369	50	30		JGEAHM
O=[N+]([O-])c1cccc(Nc2nc(N=NCc3cc(Cl)ccc3[O-])nc(N3CCOCC3)n2)c1	ZINC000008872812	554769575	/nfs/dbraw/zinc/76/95/75/554769575.db2.gz	YLLKCPAIVUHNFN-WSDLNYQXSA-N	-1	3	470.877	3.165	50	30		JGEAHM
N#Cc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)c1	ZINC000009202286	554972996	/nfs/dbraw/zinc/97/29/96/554972996.db2.gz	OYBTVYMDBANDEZ-UHFFFAOYSA-N	-1	3	457.469	3.006	50	30		JGEAHM
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CCCN(C)C)cc1	ZINC000020310310	555768356	/nfs/dbraw/zinc/76/83/56/555768356.db2.gz	DRQIXDLZGBZYLF-JOCHJYFZSA-N	-1	3	454.523	3.330	50	30		JGEAHM
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1	ZINC000023983126	556110746	/nfs/dbraw/zinc/11/07/46/556110746.db2.gz	DCRVVRNJWQWWGD-UHFFFAOYSA-N	-1	3	497.627	3.091	50	30		JGEAHM
COc1cccc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC	ZINC000018200556	556307974	/nfs/dbraw/zinc/30/79/74/556307974.db2.gz	VAMXKHRKNJUXNB-PIGZYNQJSA-N	-1	3	451.504	3.100	50	30		JGEAHM
COc1cccc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC	ZINC000018200558	556308008	/nfs/dbraw/zinc/30/80/08/556308008.db2.gz	VAMXKHRKNJUXNB-DIFFPNOSSA-N	-1	3	451.504	3.100	50	30		JGEAHM
CCOc1c(Br)cc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc1OC	ZINC000018201147	556308564	/nfs/dbraw/zinc/30/85/64/556308564.db2.gz	YJDCRIMDBXSGFK-OAHLLOKOSA-N	-1	3	496.317	3.398	50	30		JGEAHM