smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)C1=CCC(=NC(=O)CNC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1	ZINC000334158976	489267106	/nfs/dbraw/zinc/26/71/06/489267106.db2.gz	OHGIMKVJJHDYPF-ZDUSSCGKSA-N	0	1	353.400	0.398	50	30		FCEAMN
C=C(C)Cn1c(NN=Cc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000003893384	526733134	/nfs/dbraw/zinc/73/31/34/526733134.db2.gz	VROCRQAIXUVXEM-DJKKODMXSA-N	0	1	353.386	0.851	50	30		FCEAMN
C=CCN[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000007004713	487500645	/nfs/dbraw/zinc/50/06/45/487500645.db2.gz	CEDOGNDKAIGNPX-CYBMUJFWSA-N	0	1	353.444	0.810	50	30		FCEAMN
COC(=O)Cc1cc(=O)[n-]c(NC(=[NH2+])Nc2cc(OC)cc(OC)c2)n1	ZINC000020064192	487609512	/nfs/dbraw/zinc/60/95/12/487609512.db2.gz	LPWIAQRUYXKDSG-UHFFFAOYSA-N	0	1	361.358	0.973	50	30		FCEAMN
C=CCN1C[C@@]2(C(=O)[O-])C[N@H+](CC(=O)N3CCc4ccccc43)C[C@H]2C1=O	ZINC000077440929	488413619	/nfs/dbraw/zinc/41/36/19/488413619.db2.gz	GRTAGWPWFLSJGL-YWZLYKJASA-N	0	1	369.421	0.607	50	30		FCEAMN
Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CCC2(C[C@H](C(=O)[O-])[N@H+](C)C2)CC1	ZINC000091845718	488470918	/nfs/dbraw/zinc/47/09/18/488470918.db2.gz	WZXOWBYBJLFDCU-CQSZACIVSA-N	0	1	358.398	0.566	50	30		FCEAMN
Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CCC2(C[C@H](C(=O)[O-])[N@@H+](C)C2)CC1	ZINC000091845718	488470919	/nfs/dbraw/zinc/47/09/19/488470919.db2.gz	WZXOWBYBJLFDCU-CQSZACIVSA-N	0	1	358.398	0.566	50	30		FCEAMN
CCCn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000004811781	521631658	/nfs/dbraw/zinc/63/16/58/521631658.db2.gz	CRHWWCUGXNYGEF-VCHYOVAHSA-N	0	1	356.386	0.995	50	30		FCEAMN
CC(=O)NC[C@H]1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@H]1N(C)C	ZINC000169788845	666586009	/nfs/dbraw/zinc/58/60/09/666586009.db2.gz	DFIAKMGCKXJWGD-NVXWUHKLSA-N	0	1	364.471	0.635	50	30		FCEAMN
CC(C)c1nc2n(n1)C[C@@H](NC(=O)N1CCc3c(ncn(C)c3=O)C1)CC2	ZINC000330040317	1183175475	/nfs/dbraw/zinc/17/54/75/1183175475.db2.gz	CJISMQCTDCGVIR-LBPRGKRZSA-N	0	1	371.445	0.782	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CC[C@]2(C1)CCCN(CCO)C2=O	ZINC000091725161	205689828	/nfs/dbraw/zinc/68/98/28/205689828.db2.gz	HEDHOHSUACRKSS-SFHVURJKSA-N	0	1	358.398	0.414	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC2(C[C@H](C(=O)[O-])[N@H+](C)C2)CC1	ZINC000091908083	488471783	/nfs/dbraw/zinc/47/17/83/488471783.db2.gz	OMAVTXOAHSPAQY-CQSZACIVSA-N	0	1	358.398	0.566	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC2(C[C@H](C(=O)[O-])[N@@H+](C)C2)CC1	ZINC000091908083	488471784	/nfs/dbraw/zinc/47/17/84/488471784.db2.gz	OMAVTXOAHSPAQY-CQSZACIVSA-N	0	1	358.398	0.566	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC2(C[C@@H](C(=O)[O-])[N@H+](C)C2)CC1	ZINC000091908086	488471842	/nfs/dbraw/zinc/47/18/42/488471842.db2.gz	OMAVTXOAHSPAQY-AWEZNQCLSA-N	0	1	358.398	0.566	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC2(C[C@@H](C(=O)[O-])[N@@H+](C)C2)CC1	ZINC000091908086	488471845	/nfs/dbraw/zinc/47/18/45/488471845.db2.gz	OMAVTXOAHSPAQY-AWEZNQCLSA-N	0	1	358.398	0.566	50	30		FCEAMN
CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cc(C#N)c(=O)[n-]c2C)C[N@H+]1CC(C)C	ZINC000092061920	488473570	/nfs/dbraw/zinc/47/35/70/488473570.db2.gz	LXENKJOUXWYPKD-HOCLYGCPSA-N	0	1	373.457	0.932	50	30		FCEAMN
COCCN1CCC[C@@](O)(CN2CCN(c3ncccc3C#N)CC2)C1=O	ZINC000067947746	488358840	/nfs/dbraw/zinc/35/88/40/488358840.db2.gz	LXCWRXOOSGCURR-LJQANCHMSA-N	0	1	373.457	0.075	50	30		FCEAMN
C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](Cc3cc4c(c(OC)c3)OCO4)C[C@H]2C1=O	ZINC000077406340	488412476	/nfs/dbraw/zinc/41/24/76/488412476.db2.gz	CSPFWCDBZYLZFP-DJJJIMSYSA-N	0	1	374.393	0.955	50	30		FCEAMN
Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CCC2(C[C@@H](C(=O)[O-])[N@H+](C)C2)CC1	ZINC000091845721	488470606	/nfs/dbraw/zinc/47/06/06/488470606.db2.gz	WZXOWBYBJLFDCU-AWEZNQCLSA-N	0	1	358.398	0.566	50	30		FCEAMN
Cc1c(C#N)c(=O)[nH]cc1C(=O)N1CCC2(C[C@@H](C(=O)[O-])[N@@H+](C)C2)CC1	ZINC000091845721	488470608	/nfs/dbraw/zinc/47/06/08/488470608.db2.gz	WZXOWBYBJLFDCU-AWEZNQCLSA-N	0	1	358.398	0.566	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@H](c2nccn2CC(N)=O)C1	ZINC000095518941	488486174	/nfs/dbraw/zinc/48/61/74/488486174.db2.gz	QHLOHQGQDNNYOG-LBPRGKRZSA-N	0	1	368.397	0.669	50	30		FCEAMN
C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](Cc3c(CO)cnc(C)c3O)C[C@H]2C1=O	ZINC000077458388	1219718102	/nfs/dbraw/zinc/71/81/02/1219718102.db2.gz	AUDIMSKJRFMCFL-KSSFIOAISA-N	0	1	361.398	0.119	50	30		FCEAMN
CCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2cc(C#N)c(=O)[nH]c2C)C1	ZINC000218949082	206376099	/nfs/dbraw/zinc/37/60/99/206376099.db2.gz	UEEAAHXGQVNABH-KLPPZKSPSA-N	0	1	356.386	0.335	50	30		FCEAMN
C=CC[N@@H+]1C[C@@H]2CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@]2(C(=O)[O-])C1	ZINC000096163739	526520014	/nfs/dbraw/zinc/52/00/14/526520014.db2.gz	GBQYMIDCEAAEOU-AUUYWEPGSA-N	0	1	358.394	0.989	50	30		FCEAMN
CCCn1c(NN=Cc2cccc(OC)c2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005208474	528822790	/nfs/dbraw/zinc/82/27/90/528822790.db2.gz	ZNINOPPQJFHYEO-GIJQJNRQSA-N	0	1	372.385	0.994	50	30		FCEAMN
C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1	ZINC000022594139	206380144	/nfs/dbraw/zinc/38/01/44/206380144.db2.gz	YIMZYXCMJONQDV-SFHVURJKSA-N	0	1	373.501	0.460	50	30		FCEAMN
CS(=O)(=O)N1CCc2nc[nH]c2C12CCN(c1cc(C#N)ccn1)CC2	ZINC000092038138	132205659	/nfs/dbraw/zinc/20/56/59/132205659.db2.gz	JRBYSFOTZKPXPD-UHFFFAOYSA-N	0	1	372.454	0.990	50	30		FCEAMN
CN(C)c1nc2c(c(N3CCC[C@H](C#N)C3)n1)CC[N@@H+](CC(=O)[O-])CC2	ZINC000072429723	136146830	/nfs/dbraw/zinc/14/68/30/136146830.db2.gz	OLSAZGIFYWLMJI-CYBMUJFWSA-N	0	1	358.446	0.768	50	30		FCEAMN
Cn1cc(C#N)cc1C(=O)N1CC[C@@](O)(CN2CCOCC2)C(C)(C)C1	ZINC000091575419	488465118	/nfs/dbraw/zinc/46/51/18/488465118.db2.gz	ASZOSMLWSSHCIE-LJQANCHMSA-N	0	1	360.458	0.832	50	30		FCEAMN
CC(=O)C1=CCC(=NC(=O)[C@H](C)NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1	ZINC000334158965	489267054	/nfs/dbraw/zinc/26/70/54/489267054.db2.gz	MJYCITQZOKFPRY-HZMBPMFUSA-N	0	1	367.427	0.787	50	30		FCEAMN
C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1	ZINC000022594145	206379689	/nfs/dbraw/zinc/37/96/89/206379689.db2.gz	YIMZYXCMJONQDV-GOSISDBHSA-N	0	1	373.501	0.460	50	30		FCEAMN
O=C([O-])[C@]12CN(C(=O)C3CC3)C[C@H]1C[N@H+](Cc1ccc(C#CCO)cc1)C2	ZINC000096138600	229160328	/nfs/dbraw/zinc/16/03/28/229160328.db2.gz	PAEHVBORZWBWDC-WIYYLYMNSA-N	0	1	368.433	0.785	50	30		FCEAMN
C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](Cc3cnc(NC(C)C)nc3)C[C@H]2C1=O	ZINC000072422599	488380456	/nfs/dbraw/zinc/38/04/56/488380456.db2.gz	RMQCACOAEAGSTO-KSSFIOAISA-N	0	1	359.430	0.828	50	30		FCEAMN
C=CCN1CC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCN2C)CCC1=O	ZINC000091621150	488466454	/nfs/dbraw/zinc/46/64/54/488466454.db2.gz	AYXVQORCHSWXNV-GOSISDBHSA-N	0	1	359.430	0.095	50	30		FCEAMN
CCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2cc(C#N)c(=O)[nH]c2C)C1	ZINC000218859733	206374644	/nfs/dbraw/zinc/37/46/44/206374644.db2.gz	UEEAAHXGQVNABH-UMSPYCQHSA-N	0	1	356.386	0.335	50	30		FCEAMN
Cc1ccc(C#N)c(N2CC[N@H+](C)[C@@]3(C2)CCC(=O)N(CC(=O)[O-])CC3)n1	ZINC000091794040	132203942	/nfs/dbraw/zinc/20/39/42/132203942.db2.gz	XFDAGOQWRWIRJJ-IBGZPJMESA-N	0	1	371.441	0.849	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H]1COCC[C@H]1Oc1ccccn1	ZINC000220497310	488445410	/nfs/dbraw/zinc/44/54/10/488445410.db2.gz	QKUHHINHLVJAIG-HUUCEWRRSA-N	0	1	354.366	0.916	50	30		FCEAMN
N#Cc1cccc(CN2CCN(C(=O)[C@H]3CCCN(CC(N)=O)C3)CC2)c1	ZINC000091587172	526704407	/nfs/dbraw/zinc/70/44/07/526704407.db2.gz	JMIZPBZNJNEFQM-SFHVURJKSA-N	0	1	369.469	0.400	50	30		FCEAMN
CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)NC[C@H]2CCCS(=O)(=O)C2)C1	ZINC000329696937	489028512	/nfs/dbraw/zinc/02/85/12/489028512.db2.gz	DTMXADHTJMHSTR-PMPSAXMXSA-N	0	1	373.519	0.910	50	30		FCEAMN
C=CC[N@@H+]1C[C@@H]2CN(c3cc(N4CCOCC4)ncn3)C[C@]2(C(=O)[O-])C1	ZINC000091593662	534855312	/nfs/dbraw/zinc/85/53/12/534855312.db2.gz	YYXFJRCPSUZURW-RDTXWAMCSA-N	0	1	359.430	0.322	50	30		FCEAMN
Cn1c2nc(N=NCc3ccccc3F)n(CCO)c2c(=O)n(C)c1=O	ZINC000004170702	527122125	/nfs/dbraw/zinc/12/21/25/527122125.db2.gz	OMTYHMLZYBNMFL-GIJQJNRQSA-N	0	1	360.349	0.011	50	30	biogenic	FCEAMN
C=CCn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005208997	527328914	/nfs/dbraw/zinc/32/89/14/527328914.db2.gz	ZCTRIBXYEHOCAG-ZDLGFXPLSA-N	0	1	354.370	0.771	50	30		FCEAMN
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cnn[nH]1	ZINC000328814595	546524177	/nfs/dbraw/zinc/52/41/77/546524177.db2.gz	NVELGBFCRVQETC-UHFFFAOYSA-N	0	1	357.417	0.392	50	30		FCEAMN
N#Cc1ccc(S(=O)(=O)N2CCC3(C[C@H]4C(=O)NCCN4C3)CC2)cc1	ZINC000169787741	1196783582	/nfs/dbraw/zinc/78/35/82/1196783582.db2.gz	LMFRGYYJPROWQB-INIZCTEOSA-N	0	1	374.466	0.533	50	30		FCEAMN
C=CCN1CC[C@]2(CN(CC(=O)N3CCOCC3)CCN2C)CCC1=O	ZINC000091877236	488471409	/nfs/dbraw/zinc/47/14/09/488471409.db2.gz	QADAPLCWQKRJCD-IBGZPJMESA-N	0	1	364.490	0.030	50	30		FCEAMN
CCCCONC(=NS(=O)(=O)c1nc[nH]n1)Nc1nc(C)cc(C)n1	ZINC000008782790	528627406	/nfs/dbraw/zinc/62/74/06/528627406.db2.gz	DMRUFMFMMDFUGH-UHFFFAOYSA-N	0	1	368.423	0.690	50	30		FCEAMN
C=CCN1C[C@@H](C(=O)NCC2CCN(Cc3ccnn3C)CC2)CC1=O	ZINC000952961087	1206214392	/nfs/dbraw/zinc/21/43/92/1206214392.db2.gz	JBYTWCZEYUPQSD-INIZCTEOSA-N	0	1	359.474	0.783	50	30		FCEAMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C(C#N)C(N)=O)cc2)n1	ZINC000009435147	207270627	/nfs/dbraw/zinc/27/06/27/207270627.db2.gz	OAAPVASPKVKYLU-BKUYFWCQSA-N	0	1	373.398	0.671	50	30		FCEAMN
CC(C)N1CCO[C@H](CN2CCN(C(=O)c3ccnc(C#N)c3)CC2)C1	ZINC000193173571	209310059	/nfs/dbraw/zinc/31/00/59/209310059.db2.gz	MLPSPYPPDPMGJV-GOSISDBHSA-N	0	1	357.458	0.820	50	30		FCEAMN
CCn1ncc(Cl)c1C(=O)ONC(=N)c1ccc(OCC(N)=O)cc1	ZINC000006556046	229147404	/nfs/dbraw/zinc/14/74/04/229147404.db2.gz	PSESPQSULBBPNP-UHFFFAOYSA-N	0	1	365.777	0.898	50	30		FCEAMN
Cn1cnc2c(c1=O)CCN(C([O-])=[NH+]CCc1cn3ccccc3n1)C2	ZINC000330109563	229745677	/nfs/dbraw/zinc/74/56/77/229745677.db2.gz	PIJYDYUIQNMOGG-UHFFFAOYSA-N	0	1	352.398	0.943	50	30		FCEAMN
CCOC(=O)c1ccc(N=Nc2c(N)[nH][nH]c2=NS(C)(=O)=O)cc1	ZINC000008713677	487520150	/nfs/dbraw/zinc/52/01/50/487520150.db2.gz	KOVVKIHILXQBMC-UHFFFAOYSA-N	0	1	352.376	0.074	50	30		FCEAMN
CS(=O)(=O)NCCNC(=O)NC1CCN(Cc2ccncc2)CC1	ZINC000330452431	489103519	/nfs/dbraw/zinc/10/35/19/489103519.db2.gz	AQYOAQUAJSTVSU-UHFFFAOYSA-N	0	1	355.464	0.099	50	30		FCEAMN
CCCn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000004816266	521631872	/nfs/dbraw/zinc/63/18/72/521631872.db2.gz	MRMQFYKBJIFDFW-GIJQJNRQSA-N	0	1	372.385	0.701	50	30		FCEAMN
COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1	ZINC000002284702	132383063	/nfs/dbraw/zinc/38/30/63/132383063.db2.gz	DJLVNPKDRVGGEA-CYBMUJFWSA-N	0	1	355.398	0.836	50	30		FCEAMN
COCc1nc2n(n1)C[C@H](NC(=O)N1CCC(Cn3ccnn3)CC1)CC2	ZINC000328708277	488932048	/nfs/dbraw/zinc/93/20/48/488932048.db2.gz	ZUGOUVABQDIFEX-CQSZACIVSA-N	0	1	374.449	0.657	50	30		FCEAMN
CS(=O)(=O)NC1CCN(CCC(=O)Nc2sccc2C#N)CC1	ZINC000012774515	487558528	/nfs/dbraw/zinc/55/85/28/487558528.db2.gz	MZZRMURQXUIDRD-UHFFFAOYSA-N	0	1	356.473	0.962	50	30		FCEAMN
Cc1ccccc1CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	ZINC000014164039	487569225	/nfs/dbraw/zinc/56/92/25/487569225.db2.gz	XYKXFZKPRMINDQ-UHFFFAOYSA-N	0	1	353.426	0.586	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CC[C@@]2(C1)CCCN(CCO)C2=O	ZINC000091725160	488468572	/nfs/dbraw/zinc/46/85/72/488468572.db2.gz	HEDHOHSUACRKSS-GOSISDBHSA-N	0	1	358.398	0.414	50	30		FCEAMN
N#Cc1ccccc1CN1CCN(C(=O)[C@@H]2CCCN(CC(N)=O)C2)CC1	ZINC000091411419	526735739	/nfs/dbraw/zinc/73/57/39/526735739.db2.gz	TVELMLCXFQWFME-GOSISDBHSA-N	0	1	369.469	0.400	50	30		FCEAMN
C(=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1)c1ccccn1	ZINC000004754288	132824506	/nfs/dbraw/zinc/82/45/06/132824506.db2.gz	YYDUTROASVFJMN-CPNJWEJPSA-N	0	1	370.417	0.386	50	30		FCEAMN
CCn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000004816072	207051659	/nfs/dbraw/zinc/05/16/59/207051659.db2.gz	YCXVRJPCMQOUBY-CAOOACKPSA-N	0	1	358.358	0.311	50	30		FCEAMN
CCn1cc(NS(=O)(=O)Nc2cn(CC)c(=O)n2CC)n(CC)c1=O	ZINC000100202487	209210845	/nfs/dbraw/zinc/21/08/45/209210845.db2.gz	BPYCOHHIPAPKJU-JOBJLJCHSA-N	0	1	372.451	0.583	50	30		FCEAMN
CCn1cc(NS(=O)(=O)N=C2CN(CC)C(=O)N2CC)n(CC)c1=O	ZINC000100202487	209210849	/nfs/dbraw/zinc/21/08/49/209210849.db2.gz	BPYCOHHIPAPKJU-JOBJLJCHSA-N	0	1	372.451	0.583	50	30		FCEAMN
CCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000008837365	487521801	/nfs/dbraw/zinc/52/18/01/487521801.db2.gz	DIIQFMSZTIECHO-RQZCQDPDSA-N	0	1	371.357	0.808	50	30		FCEAMN
COCCN1CCC[C@](O)(CN2CCN(c3ncccc3C#N)CC2)C1=O	ZINC000067947745	488358737	/nfs/dbraw/zinc/35/87/37/488358737.db2.gz	LXCWRXOOSGCURR-IBGZPJMESA-N	0	1	373.457	0.075	50	30		FCEAMN
N#Cc1cc2c(ccn(CCc3n[nH]c(-c4cccnc4)n3)c2=O)[nH]c1=O	ZINC000071278898	488377029	/nfs/dbraw/zinc/37/70/29/488377029.db2.gz	IQGVLFFYOFJTBG-UHFFFAOYSA-N	0	1	359.349	0.984	50	30		FCEAMN
N#Cc1cc2c(ccn(CCc3nc(-c4cccnc4)n[nH]3)c2=O)[nH]c1=O	ZINC000071278898	488377030	/nfs/dbraw/zinc/37/70/30/488377030.db2.gz	IQGVLFFYOFJTBG-UHFFFAOYSA-N	0	1	359.349	0.984	50	30		FCEAMN
Cc1c(CN2C[C@H]3CC[C@@H](C2)C(=O)N3CC(=O)N(C)C)cc(C#N)n1C	ZINC000091381226	488462864	/nfs/dbraw/zinc/46/28/64/488462864.db2.gz	UIHWQPGBXZMYMI-GOEBONIOSA-N	0	1	357.458	0.716	50	30		FCEAMN
C=CCN1CC[C@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCN2C)CCC1=O	ZINC000091621148	488466258	/nfs/dbraw/zinc/46/62/58/488466258.db2.gz	AYXVQORCHSWXNV-SFHVURJKSA-N	0	1	359.430	0.095	50	30		FCEAMN
CC(=O)C1=CCC(=NC(=O)CNC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1	ZINC000334158975	489266886	/nfs/dbraw/zinc/26/68/86/489266886.db2.gz	OHGIMKVJJHDYPF-CYBMUJFWSA-N	0	1	353.400	0.398	50	30		FCEAMN
N#Cc1cccc(CN2CCN(C(=O)[C@@H]3CCCN(CC(N)=O)C3)CC2)c1	ZINC000091587171	526703841	/nfs/dbraw/zinc/70/38/41/526703841.db2.gz	JMIZPBZNJNEFQM-GOSISDBHSA-N	0	1	369.469	0.400	50	30		FCEAMN
C=CC[N@@H+]1C[C@@H]2CN(S(=O)(=O)c3c(C)n[nH]c3C)C[C@]2(C(=O)[O-])C1	ZINC000219560137	836024796	/nfs/dbraw/zinc/02/47/96/836024796.db2.gz	YWYVZKWFRGPVOX-IUODEOHRSA-N	0	1	354.432	0.220	50	30		FCEAMN
N#Cc1ccc(CN2CC[C@H](NC(=O)[C@@H]3CCc4[nH]nnc4C3)C2=O)cc1	ZINC000286119044	489358585	/nfs/dbraw/zinc/35/85/85/489358585.db2.gz	JJMMEMLYBFIQNO-ZBFHGGJFSA-N	0	1	364.409	0.699	50	30		FCEAMN
N#Cc1ccc(CN2CC[C@H](NC(=O)[C@@H]3CCc4nn[nH]c4C3)C2=O)cc1	ZINC000286119044	489358588	/nfs/dbraw/zinc/35/85/88/489358588.db2.gz	JJMMEMLYBFIQNO-ZBFHGGJFSA-N	0	1	364.409	0.699	50	30		FCEAMN
C=CCN[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000007004706	210108871	/nfs/dbraw/zinc/10/88/71/210108871.db2.gz	CEDOGNDKAIGNPX-ZDUSSCGKSA-N	0	1	353.444	0.810	50	30		FCEAMN
CN(CC#CCNC(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccccc1	ZINC000085470607	522417830	/nfs/dbraw/zinc/41/78/30/522417830.db2.gz	NRHMUWZBTWTZRF-UHFFFAOYSA-N	0	1	354.410	0.178	50	30		FCEAMN
N#CCSc1nnc(NC(=O)CSc2nc(N)cc(N)n2)s1	ZINC000067317263	526480877	/nfs/dbraw/zinc/48/08/77/526480877.db2.gz	QPRJGKMHUSZBRC-UHFFFAOYSA-N	0	1	354.446	0.839	50	30		FCEAMN
CCn1cc(Cl)c(C(=O)ONC(=N)c2ccc(OCC(N)=O)cc2)n1	ZINC000006636472	229147101	/nfs/dbraw/zinc/14/71/01/229147101.db2.gz	KHRLLPXBIKOBLV-UHFFFAOYSA-N	0	1	365.777	0.898	50	30		FCEAMN
COC(=O)c1cc(NN=C2C(=O)NC(=S)NC2=O)cc(C(=O)OC)c1	ZINC000006016604	487492790	/nfs/dbraw/zinc/49/27/90/487492790.db2.gz	YSERIJRQJIZSKO-UHFFFAOYSA-N	0	1	364.339	0.399	50	30		FCEAMN
N#Cc1ccc(CN2CC[C@H](NC(=O)[C@H]3CCc4[nH]nnc4C3)C2=O)cc1	ZINC000286119034	489358484	/nfs/dbraw/zinc/35/84/84/489358484.db2.gz	JJMMEMLYBFIQNO-HOCLYGCPSA-N	0	1	364.409	0.699	50	30		FCEAMN
N#Cc1ccc(CN2CC[C@H](NC(=O)[C@H]3CCc4nn[nH]c4C3)C2=O)cc1	ZINC000286119034	489358487	/nfs/dbraw/zinc/35/84/87/489358487.db2.gz	JJMMEMLYBFIQNO-HOCLYGCPSA-N	0	1	364.409	0.699	50	30		FCEAMN
C=CCN1CC[C@@]2(CN(CC(=O)Nc3ccn(C)n3)CCN2C)CCC1=O	ZINC000108029902	210140873	/nfs/dbraw/zinc/14/08/73/210140873.db2.gz	HDBHTSKOUJJYAY-LJQANCHMSA-N	0	1	374.489	0.543	50	30		FCEAMN
CN(C)c1nc2c(c(N3CCC[C@@H](C#N)C3)n1)CC[N@@H+](CC(=O)[O-])CC2	ZINC000072429725	136146751	/nfs/dbraw/zinc/14/67/51/136146751.db2.gz	OLSAZGIFYWLMJI-ZDUSSCGKSA-N	0	1	358.446	0.768	50	30		FCEAMN
C(=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1)c1ccccn1	ZINC000017206572	487597265	/nfs/dbraw/zinc/59/72/65/487597265.db2.gz	YYDUTROASVFJMN-UYRXBGFRSA-N	0	1	370.417	0.386	50	30		FCEAMN
Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[N@H+](C)[C@@]2(C1)CCNC(=O)CC2	ZINC000091586460	488465631	/nfs/dbraw/zinc/46/56/31/488465631.db2.gz	UWSXKDLQTHPQGR-GOSISDBHSA-N	0	1	357.414	0.394	50	30		FCEAMN
CC(=O)C1=CCC(=NC(=O)[C@H](C)NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1	ZINC000334158966	489267379	/nfs/dbraw/zinc/26/73/79/489267379.db2.gz	MJYCITQZOKFPRY-IINYFYTJSA-N	0	1	367.427	0.787	50	30		FCEAMN
C=CCn1c(=O)c2c(nc(NN=Cc3ccccc3O)n2C)n(C)c1=O	ZINC000004370943	519156123	/nfs/dbraw/zinc/15/61/23/519156123.db2.gz	XBDZIIDIKBKLMY-VCHYOVAHSA-N	0	1	354.370	0.771	50	30		FCEAMN
Cn1c2nc(NN=Cc3ccccc3Cl)n(CCO)c2c(=O)[nH]c1=O	ZINC000005178247	534715041	/nfs/dbraw/zinc/71/50/41/534715041.db2.gz	SJXPVNZHOWKHES-CAOOACKPSA-N	0	1	362.777	0.515	50	30		FCEAMN
O=C1C=C2C(=CC1=O)[C@]13CC[N@@H+]4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43	ZINC000254384828	571274628	/nfs/dbraw/zinc/27/46/28/571274628.db2.gz	LKXKJKDNLIJLKB-STNLXEAWSA-N	0	1	364.401	0.599	50	30		FCEAMN
CC(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C[C@H]1N(C)C	ZINC000169788847	666585870	/nfs/dbraw/zinc/58/58/70/666585870.db2.gz	CKRYWBWEEIXXQM-NVXWUHKLSA-N	0	1	364.471	0.635	50	30		FCEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101231561	210104236	/nfs/dbraw/zinc/10/42/36/210104236.db2.gz	VENHGZUYBNFIJA-LLVKDONJSA-N	0	1	357.326	0.775	50	30		FCEAMN
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccc(N(C)C)cc3)C2)c1=O	ZINC000101761823	210105068	/nfs/dbraw/zinc/10/50/68/210105068.db2.gz	ZLGWODUWWJXLCC-ZDUSSCGKSA-N	0	1	355.398	0.933	50	30		FCEAMN
O=C(N[C@@H]1CCN(Cc2ccc(C#CCO)cc2)C[C@H]1O)c1cnccn1	ZINC000077421464	210067277	/nfs/dbraw/zinc/06/72/77/210067277.db2.gz	IIXGPHADCXHGHW-IEBWSBKVSA-N	0	1	366.421	0.186	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCn2nc([C@@H](O)C3CC3)cc2C1	ZINC000222883301	488447548	/nfs/dbraw/zinc/44/75/48/488447548.db2.gz	NFZJFHVNVAUDNX-INIZCTEOSA-N	0	1	353.382	0.851	50	30		FCEAMN
CN(C)C(=O)CCN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)CC1	ZINC000083844023	488449236	/nfs/dbraw/zinc/44/92/36/488449236.db2.gz	KUZGFPBYZIJOBR-UHFFFAOYSA-N	0	1	363.506	0.767	50	30		FCEAMN
C=CCN1CC[C@]2(CN(C(=O)CCCn3cncn3)CCN2C)CCC1=O	ZINC000095386782	518868830	/nfs/dbraw/zinc/86/88/30/518868830.db2.gz	JNNAIFQCINAXJQ-IBGZPJMESA-N	0	1	374.489	0.770	50	30		FCEAMN
COc1cccc(C=NN=c2nc(N(C)C)[nH]c(N3CCOCC3)n2)c1O	ZINC000004402271	525772661	/nfs/dbraw/zinc/77/26/61/525772661.db2.gz	KRHUFMGJQQKMNR-WOJGMQOQSA-N	0	1	373.417	0.934	50	30		FCEAMN
N#Cc1ccc(S(=O)(=O)N2CCC3(C[C@@H]4C(=O)NCCN4C3)CC2)cc1	ZINC000169787740	1196783084	/nfs/dbraw/zinc/78/30/84/1196783084.db2.gz	LMFRGYYJPROWQB-MRXNPFEDSA-N	0	1	374.466	0.533	50	30		FCEAMN
C=CC[N@@H+]1C[C@@H]2CN(c3cc(N)nc(N4CCCC4)n3)C[C@]2(C(=O)[O-])C1	ZINC000091440994	210070840	/nfs/dbraw/zinc/07/08/40/210070840.db2.gz	IFUGPPHTILOABR-FZKQIMNGSA-N	0	1	358.446	0.668	50	30		FCEAMN
C=CCN1CC[C@@]2(CN(C(=O)c3ccc(=O)[nH]n3)CCN2C)CCC1=O	ZINC000091662938	210072532	/nfs/dbraw/zinc/07/25/32/210072532.db2.gz	MDYYXVMWQRNMFH-GOSISDBHSA-N	0	1	359.430	0.507	50	30		FCEAMN
N#Cc1ccc(CN2CC[C@@H](NC(=O)[C@H]3CCc4[nH]nnc4C3)C2=O)cc1	ZINC000286119023	489358787	/nfs/dbraw/zinc/35/87/87/489358787.db2.gz	JJMMEMLYBFIQNO-GOEBONIOSA-N	0	1	364.409	0.699	50	30		FCEAMN
N#Cc1ccc(CN2CC[C@@H](NC(=O)[C@H]3CCc4nn[nH]c4C3)C2=O)cc1	ZINC000286119023	489358789	/nfs/dbraw/zinc/35/87/89/489358789.db2.gz	JJMMEMLYBFIQNO-GOEBONIOSA-N	0	1	364.409	0.699	50	30		FCEAMN
C=CC[N@@H+]1C[C@@H]2CN(S(=O)(=O)N3CCC(C)CC3)C[C@]2(C(=O)[O-])C1	ZINC000091474844	210070554	/nfs/dbraw/zinc/07/05/54/210070554.db2.gz	FANOSBQRUUYQOY-GDBMZVCRSA-N	0	1	357.476	0.468	50	30		FCEAMN
Cn1c(=O)c(C#N)c(N2CCCN(Cc3ccc(F)cc3)CC2)n(C)c1=O	ZINC000014167241	211080431	/nfs/dbraw/zinc/08/04/31/211080431.db2.gz	FKHWRPDXOMINJI-UHFFFAOYSA-N	0	1	371.416	0.807	50	30		FCEAMN
CS(=O)(=O)N1CCc2nc[nH]c2C12CCN(c1cccc(C#N)n1)CC2	ZINC000091417066	132201274	/nfs/dbraw/zinc/20/12/74/132201274.db2.gz	QGWLQGIDMUHMGT-UHFFFAOYSA-N	0	1	372.454	0.990	50	30		FCEAMN
Cc1ccc(C#N)c(N2CC[N@H+](C)[C@]3(C2)CCC(=O)N(CC(=O)[O-])CC3)n1	ZINC000230200657	132289168	/nfs/dbraw/zinc/28/91/68/132289168.db2.gz	XFDAGOQWRWIRJJ-LJQANCHMSA-N	0	1	371.441	0.849	50	30		FCEAMN
CC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)C1(C#N)CCOCC1)CC2	ZINC000091552044	221767719	/nfs/dbraw/zinc/76/77/19/221767719.db2.gz	YFNIHQLNBKHNHL-UHFFFAOYSA-N	0	1	371.441	0.952	50	30		FCEAMN
C=C(C)Cn1c(NN=Cc2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000003893383	487473798	/nfs/dbraw/zinc/47/37/98/487473798.db2.gz	MWIAMYUQDIHFFU-DJKKODMXSA-N	0	1	353.386	0.851	50	30	biogenic	FCEAMN
Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000008951378	487522407	/nfs/dbraw/zinc/52/24/07/487522407.db2.gz	UEJTZZOSRDODNJ-LZYBPNLTSA-N	0	1	357.330	0.325	50	30		FCEAMN
CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)NC[C@@H]2CCCS(=O)(=O)C2)C1	ZINC000329696936	489028541	/nfs/dbraw/zinc/02/85/41/489028541.db2.gz	DTMXADHTJMHSTR-JYJNAYRXSA-N	0	1	373.519	0.910	50	30		FCEAMN
COc1ccc(NC=NCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000002867365	523464801	/nfs/dbraw/zinc/46/48/01/523464801.db2.gz	NDWQXXBTMKZAQM-UHFFFAOYSA-N	0	1	356.386	0.392	50	30	biogenic	FCEAMN
COCCn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000254295805	1187601241	/nfs/dbraw/zinc/60/12/41/1187601241.db2.gz	DPGNJDFEAORAOM-UHFFFAOYSA-N	0	1	358.358	0.634	50	30		FCEAMN
C=CCN1CC[C@]2(CN(C(=O)c3ccc(=O)[nH]c3)CCN2C)CCC1=O	ZINC000091690783	210073512	/nfs/dbraw/zinc/07/35/12/210073512.db2.gz	FMGFYDTTYIWQIV-IBGZPJMESA-N	0	1	358.442	0.700	50	30		FCEAMN
COC(=O)c1cc(C#N)c(N2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)nc1C	ZINC000071746737	136140016	/nfs/dbraw/zinc/14/00/16/136140016.db2.gz	OPTHJNPSBAANOZ-IAGOWNOFSA-N	0	1	373.457	0.235	50	30		FCEAMN
Cn1c(NN=Cc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005201028	487486804	/nfs/dbraw/zinc/48/68/04/487486804.db2.gz	NDKAWFGGWBPEJV-REZTVBANSA-N	0	1	356.342	0.145	50	30		FCEAMN
CC(C)Cn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004135791	519486546	/nfs/dbraw/zinc/48/65/46/519486546.db2.gz	YXQXYJOVYWARRL-CNHKJKLMSA-N	0	1	372.385	0.937	50	30		FCEAMN
Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[N@H+](C)[C@]2(C1)CCNC(=O)CC2	ZINC000091586459	488465780	/nfs/dbraw/zinc/46/57/80/488465780.db2.gz	UWSXKDLQTHPQGR-SFHVURJKSA-N	0	1	357.414	0.394	50	30		FCEAMN
C=CCN1CC[C@@]2(CN(C(=O)c3ccc(=O)[nH]c3)CCN2C)CCC1=O	ZINC000091690786	488467871	/nfs/dbraw/zinc/46/78/71/488467871.db2.gz	FMGFYDTTYIWQIV-LJQANCHMSA-N	0	1	358.442	0.700	50	30		FCEAMN
C=CCN1C[C@H](C(=O)NCC2CCN(Cc3ccnn3C)CC2)CC1=O	ZINC000952961088	1206214313	/nfs/dbraw/zinc/21/43/13/1206214313.db2.gz	JBYTWCZEYUPQSD-MRXNPFEDSA-N	0	1	359.474	0.783	50	30		FCEAMN
C=CCn1c(NN=Cc2ccc(O)cc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000004312349	487476122	/nfs/dbraw/zinc/47/61/22/487476122.db2.gz	ZLXPJISZXQAJNZ-GIJQJNRQSA-N	0	1	370.369	0.477	50	30	biogenic	FCEAMN
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc(N)cc(N)n3)CC2)o1	ZINC000031917666	487767455	/nfs/dbraw/zinc/76/74/55/487767455.db2.gz	FOEUTJAYOLDHKD-UHFFFAOYSA-N	0	1	374.430	0.250	50	30		FCEAMN
CCCn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000071782643	488377265	/nfs/dbraw/zinc/37/72/65/488377265.db2.gz	CRHWWCUGXNYGEF-ZDLGFXPLSA-N	0	1	356.386	0.995	50	30		FCEAMN
C=CCN1CC[C@]2(CN(CC(=O)Nc3ccn(C)n3)CCN2C)CCC1=O	ZINC000095378284	488483013	/nfs/dbraw/zinc/48/30/13/488483013.db2.gz	HDBHTSKOUJJYAY-IBGZPJMESA-N	0	1	374.489	0.543	50	30		FCEAMN
Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@@H](c2nccn2CC(N)=O)C1	ZINC000095518942	488486492	/nfs/dbraw/zinc/48/64/92/488486492.db2.gz	QHLOHQGQDNNYOG-GFCCVEGCSA-N	0	1	368.397	0.669	50	30		FCEAMN
COCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C#N)cc1	ZINC000035421952	487797408	/nfs/dbraw/zinc/79/74/08/487797408.db2.gz	YCMCZOZSHULYFL-UHFFFAOYSA-N	0	1	358.442	0.859	50	30		FCEAMN
C=CCN1CC[C@@]2(CN(C(=O)CCCn3cncn3)CCN2C)CCC1=O	ZINC000095386783	518867285	/nfs/dbraw/zinc/86/72/85/518867285.db2.gz	JNNAIFQCINAXJQ-LJQANCHMSA-N	0	1	374.489	0.770	50	30		FCEAMN
COc1cc([N+](=O)[O-])cc(/C=N/CCNC(=O)c2nonc2N)c1O	ZINC000019849904	522973655	/nfs/dbraw/zinc/97/36/55/522973655.db2.gz	KOJMRJHAHFNZAS-GIDUJCDVSA-N	0	1	350.291	0.123	50	30		FCEAMN
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