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(C(=O)N2CCc3c(nc(-c4ccccn4)[n-]c3=O)C2)cn1	ZINC000071715315	522120999	/nfs/dbraw/zinc/12/09/99/522120999.db2.gz	PXPROTQGAHVFON-UHFFFAOYSA-N	-1	1	358.361	1.297	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3cccs3)C2)c1=O	ZINC000101456552	525221068	/nfs/dbraw/zinc/22/10/68/525221068.db2.gz	OBYJNYBWVUDABQ-NSHDSACASA-N	-1	1	360.395	1.187	50	30		FDEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(O)c(OC)c1)CC(=O)N2	ZINC000009088148	518498235	/nfs/dbraw/zinc/49/82/35/518498235.db2.gz	ZOAXMCNAHWDQDZ-SNVBAGLBSA-N	-1	1	357.391	1.684	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000013494532	206302910	/nfs/dbraw/zinc/30/29/10/206302910.db2.gz	FXSIRFOWSICKNB-QOKNQOGYSA-N	-1	1	358.394	1.908	50	30		FDEAMM
C=CCn1c(=S)[n-]nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000006456687	518372534	/nfs/dbraw/zinc/37/25/34/518372534.db2.gz	VXMUUNGKNUTJAC-UHFFFAOYSA-N	-1	1	366.468	1.815	50	30		FDEAMM
N#Cc1ccc(C(=O)N2CCc3c(nc(-c4ccncc4)[n-]c3=O)C2)cn1	ZINC000071745987	522119165	/nfs/dbraw/zinc/11/91/65/522119165.db2.gz	CNHRKWDSPUEKIA-UHFFFAOYSA-N	-1	1	358.361	1.297	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000101329462	525219847	/nfs/dbraw/zinc/21/98/47/525219847.db2.gz	GJBZMWJRRQBNBZ-URLQWDBASA-N	-1	1	374.393	1.614	50	30		FDEAMM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	ZINC000006658825	204259959	/nfs/dbraw/zinc/25/99/59/204259959.db2.gz	SEFDCUBOWXFRQR-OFXSGMSSSA-N	-1	1	363.464	1.240	50	30		FDEAMM
COC(=O)Cc1cc(=O)[n-]c(SCC(=O)Nc2sccc2C#N)n1	ZINC000008755747	204344127	/nfs/dbraw/zinc/34/41/27/204344127.db2.gz	WACAJFQFGWMARI-UHFFFAOYSA-N	-1	1	364.408	1.149	50	30		FDEAMM
CC(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1	ZINC000040284442	205065282	/nfs/dbraw/zinc/06/52/82/205065282.db2.gz	URYLIWGVWNQZEP-QGZVFWFLSA-N	-1	1	356.382	1.360	50	30		FDEAMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)C(=O)[N-]C1=S	ZINC000001200909	518229560	/nfs/dbraw/zinc/22/95/60/518229560.db2.gz	YOKXELRIGMPSIG-WEVVVXLNSA-N	-1	1	352.799	1.867	50	30		FDEAMM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc(CN3C(=O)CNC3=O)cc2)c1	ZINC000028254088	519230005	/nfs/dbraw/zinc/23/00/05/519230005.db2.gz	FEXQTNFNFOWOTF-UHFFFAOYSA-N	-1	1	370.390	1.411	50	30		FDEAMM
C=CCSc1nnc(NC(=O)CSc2nc(C)cc(=O)[n-]2)s1	ZINC000009194029	263360151	/nfs/dbraw/zinc/36/01/51/263360151.db2.gz	KNIIMCKINZCIMF-UHFFFAOYSA-N	-1	1	355.470	1.939	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000245257968	518976704	/nfs/dbraw/zinc/97/67/04/518976704.db2.gz	JAYFOCDFZXLKOU-XUWXXGDYSA-N	-1	1	373.365	1.808	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@H](c2cccc(OC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000101329409	525219498	/nfs/dbraw/zinc/21/94/98/525219498.db2.gz	FXSIRFOWSICKNB-SIXWZSSISA-N	-1	1	358.394	1.908	50	30		FDEAMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1O	ZINC000015722739	203858471	/nfs/dbraw/zinc/85/84/71/203858471.db2.gz	IPNRWLOWGXVMIO-LCYFTJDESA-N	-1	1	358.419	1.942	50	30		FDEAMM
O=C([O-])CC1S/C(=N\N=C\c2ccc(Br)s2)NC1=O	ZINC000003275696	204087771	/nfs/dbraw/zinc/08/77/71/204087771.db2.gz	AFROSEMYZNHCMC-YZXZPUIHSA-N	-1	1	362.230	1.907	50	30		FDEAMM
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000002984988	206231208	/nfs/dbraw/zinc/23/12/08/206231208.db2.gz	QAHDPBWMLBRDHP-UHFFFAOYSA-N	-1	1	350.783	1.275	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3cccs3)C2)c1=O	ZINC000101764822	525253290	/nfs/dbraw/zinc/25/32/90/525253290.db2.gz	VXRHEJBPDSWHCJ-NSHDSACASA-N	-1	1	374.422	1.577	50	30		FDEAMM
CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OC	ZINC000004802375	204163967	/nfs/dbraw/zinc/16/39/67/204163967.db2.gz	NBKBSBIUCMZRND-WIJRQFRKSA-N	-1	1	351.384	1.490	50	30		FDEAMM
CN(C)S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000005884425	204229047	/nfs/dbraw/zinc/22/90/47/204229047.db2.gz	YNMMYZOUGXWXGG-UHFFFAOYSA-N	-1	1	365.436	1.609	50	30		FDEAMM
Cn1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2cccs2)n1	ZINC000000719969	518219157	/nfs/dbraw/zinc/21/91/57/518219157.db2.gz	YAZUNALWODBOBM-LLVKDONJSA-N	-1	1	357.351	1.648	50	30		FDEAMM
Cn1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2)n1	ZINC000000974304	518224299	/nfs/dbraw/zinc/22/42/99/518224299.db2.gz	CDHOVXGQCCAHMK-CYBMUJFWSA-N	-1	1	351.322	1.586	50	30		FDEAMM
Cn1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2)n1	ZINC000000974304	518224304	/nfs/dbraw/zinc/22/43/04/518224304.db2.gz	CDHOVXGQCCAHMK-CYBMUJFWSA-N	-1	1	351.322	1.586	50	30		FDEAMM
C=CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br	ZINC000002935629	518254170	/nfs/dbraw/zinc/25/41/70/518254170.db2.gz	QIEOHBSOARCPIZ-UHFFFAOYSA-N	-1	1	351.156	1.763	50	30		FDEAMM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000002935629	518254179	/nfs/dbraw/zinc/25/41/79/518254179.db2.gz	QIEOHBSOARCPIZ-UHFFFAOYSA-N	-1	1	351.156	1.763	50	30		FDEAMM
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000002935629	518254184	/nfs/dbraw/zinc/25/41/84/518254184.db2.gz	QIEOHBSOARCPIZ-UHFFFAOYSA-N	-1	1	351.156	1.763	50	30		FDEAMM
C=CCNC(=O)c1cnc(N2CCN(c3ccccc3OC)CC2)[n-]c1=O	ZINC000036314032	519620025	/nfs/dbraw/zinc/62/00/25/519620025.db2.gz	ZTMBHFXWPGLABM-UHFFFAOYSA-N	-1	1	369.425	1.021	50	30		FDEAMM
CCOc1nc(C)nc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)n1	ZINC000001226894	521602222	/nfs/dbraw/zinc/60/22/22/521602222.db2.gz	YHVRQPXORKMKEG-UHFFFAOYSA-N	-1	1	371.806	1.947	50	30		FDEAMM
CCOc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	ZINC000001226894	521602226	/nfs/dbraw/zinc/60/22/26/521602226.db2.gz	YHVRQPXORKMKEG-UHFFFAOYSA-N	-1	1	371.806	1.947	50	30		FDEAMM
CCOC(=O)c1cc(CC)sc1N/C=C1/C(=O)[N-]C(=S)NC1=O	ZINC000100292173	525213188	/nfs/dbraw/zinc/21/31/88/525213188.db2.gz	YYGVRMSAFPIROO-GIDUJCDVSA-N	-1	1	353.425	1.337	50	30		FDEAMM
CCOC(=O)c1cc(CC)sc1N/C=C1\C(=O)[N-]C(=S)NC1=O	ZINC000100292173	525213200	/nfs/dbraw/zinc/21/32/00/525213200.db2.gz	YYGVRMSAFPIROO-GIDUJCDVSA-N	-1	1	353.425	1.337	50	30		FDEAMM
CCOC(=O)c1cc(CC)sc1NC=C1C(=O)[N-]C(=S)NC1=O	ZINC000100292173	525213212	/nfs/dbraw/zinc/21/32/12/525213212.db2.gz	YYGVRMSAFPIROO-GIDUJCDVSA-N	-1	1	353.425	1.337	50	30		FDEAMM
[O-]c1c(C=Nn2cnnc2)cc(Br)cc1C=Nn1cnnc1	ZINC000252624748	537250913	/nfs/dbraw/zinc/25/09/13/537250913.db2.gz	PUJBJRGLWNZNJM-UHFFFAOYSA-N	-1	1	361.163	1.102	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccccc3OCC)C2)c1=O	ZINC000101761859	525253455	/nfs/dbraw/zinc/25/34/55/525253455.db2.gz	PRMFRLHCPNFHGJ-LBPRGKRZSA-N	-1	1	356.382	1.266	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000104142331	525395621	/nfs/dbraw/zinc/39/56/21/525395621.db2.gz	YODLXZGZKZHRNU-QIIPPGSGSA-N	-1	1	373.365	1.808	50	30		FDEAMM
N#CC(=C1[N-]S(=O)(=O)c2ccccc21)c1nc2ccccc2c(=O)[nH]1	ZINC000006161432	207132820	/nfs/dbraw/zinc/13/28/20/207132820.db2.gz	HKSSWSGBYXFWHJ-LBPRGKRZSA-N	-1	1	350.359	1.722	50	30		FDEAMM
COc1ccccc1C([O-])=Cc1nc2cc3[nH]c(=O)[nH]c3cc2[nH]c1=O	ZINC000016228367	518747802	/nfs/dbraw/zinc/74/78/02/518747802.db2.gz	WXFRLMUWFMSKNF-ZSOIEALJSA-N	-1	1	350.334	1.996	50	30		FDEAMM
CN(C)S(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C#N)c2)c1	ZINC000024249400	518985008	/nfs/dbraw/zinc/98/50/08/518985008.db2.gz	ATZDIZMALDOCKQ-UHFFFAOYSA-N	-1	1	365.436	1.609	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)c1=O	ZINC000101456641	525221215	/nfs/dbraw/zinc/22/12/15/525221215.db2.gz	QBULVANEMXMDKQ-CQSZACIVSA-N	-1	1	354.366	1.126	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3cccs3)C2)c1=O	ZINC000101764827	525253035	/nfs/dbraw/zinc/25/30/35/525253035.db2.gz	VXRHEJBPDSWHCJ-LLVKDONJSA-N	-1	1	374.422	1.577	50	30		FDEAMM
C=CCN1C(=O)C(=CNC[C@@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)[N-]C1=S	ZINC000019535501	518816706	/nfs/dbraw/zinc/81/67/06/518816706.db2.gz	GNMAUULCZHCYGS-OCALXDBFSA-N	-1	1	365.499	1.467	50	30		FDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(S(=O)(=O)C(F)F)cc1	ZINC000040116147	519640690	/nfs/dbraw/zinc/64/06/90/519640690.db2.gz	RXMMFLYRTYWDBS-UHFFFAOYSA-N	-1	1	370.399	1.675	50	30		FDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(S(=O)(=O)C(F)F)cc1	ZINC000040116147	519640692	/nfs/dbraw/zinc/64/06/92/519640692.db2.gz	RXMMFLYRTYWDBS-UHFFFAOYSA-N	-1	1	370.399	1.675	50	30		FDEAMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1	ZINC000055664135	523844955	/nfs/dbraw/zinc/84/49/55/523844955.db2.gz	ADXUQEOQHSEQHJ-UHFFFAOYSA-N	-1	1	373.390	1.838	50	30		FDEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(Br)cc2)NC1=O	ZINC000005344361	207094895	/nfs/dbraw/zinc/09/48/95/207094895.db2.gz	BWOUJPRBGHSJCP-RGEMTFFCSA-N	-1	1	356.201	1.845	50	30		FDEAMM
N#Cc1cccc(N2CCc3c(nc(-c4ccc(C(N)=O)cc4)[n-]c3=O)C2)n1	ZINC000071639397	136139665	/nfs/dbraw/zinc/13/96/65/136139665.db2.gz	XEHKORRQZKMETC-UHFFFAOYSA-N	-1	1	372.388	1.365	50	30		FDEAMM
Cc1ccc(N2C[C@H](C(=O)Nc3nc(S(C)(=O)=O)n[n-]3)CC2=O)cc1	ZINC000060242214	522357163	/nfs/dbraw/zinc/35/71/63/522357163.db2.gz	GNFZZVDEIHWETK-SNVBAGLBSA-N	-1	1	363.399	1.158	50	30		FDEAMM
Cc1ccc(N2C[C@H](C(=O)Nc3nnc(S(C)(=O)=O)[n-]3)CC2=O)cc1	ZINC000060242214	522357173	/nfs/dbraw/zinc/35/71/73/522357173.db2.gz	GNFZZVDEIHWETK-SNVBAGLBSA-N	-1	1	363.399	1.158	50	30		FDEAMM
C=CCN1C(=O)[C@@H](CC(=O)OC)SC1=Nc1nc[n-]c1C(=O)OCC	ZINC000016956901	209081762	/nfs/dbraw/zinc/08/17/62/209081762.db2.gz	WLJIYCXYRXVLGX-GEJMXKKLSA-N	-1	1	366.399	1.267	50	30		FDEAMM
C=CCN1C(=O)/C(=C/NN2CCCC[C@H]2c2cccnc2)C(=O)[N-]C1=S	ZINC000005186760	518334489	/nfs/dbraw/zinc/33/44/89/518334489.db2.gz	UBBRIYUBOAVNPJ-ZQHYZAEZSA-N	-1	1	371.466	1.426	50	30		FDEAMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)[N-]C1=S	ZINC000012343667	518605202	/nfs/dbraw/zinc/60/52/02/518605202.db2.gz	NEIJIMKNZLZMCF-WTKPLQERSA-N	-1	1	350.783	1.881	50	30		FDEAMM
C#CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	ZINC000012604652	518623953	/nfs/dbraw/zinc/62/39/53/518623953.db2.gz	APNMLDQYLUQLOH-UHFFFAOYSA-N	-1	1	370.390	1.020	50	30		FDEAMM
C=CCn1c(Cc2csc(NC(=O)c3nccnc3N)n2)n[n-]c1=S	ZINC000012920974	518641674	/nfs/dbraw/zinc/64/16/74/518641674.db2.gz	ZUGVSAJYXDOZKV-UHFFFAOYSA-N	-1	1	374.455	1.798	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@H](c2cccc(OC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000013494534	518658803	/nfs/dbraw/zinc/65/88/03/518658803.db2.gz	FXSIRFOWSICKNB-ALKREAHSSA-N	-1	1	358.394	1.908	50	30		FDEAMM
COc1ccc([C@@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)CCC3)cc1OC	ZINC000004385827	207017420	/nfs/dbraw/zinc/01/74/20/207017420.db2.gz	CAAXJKVCBLIEHY-AWEZNQCLSA-N	-1	1	368.393	1.934	50	30		FDEAMM
CCOC(=O)COc1ccc(Br)cc1CN=Nc1nn[n-]n1	ZINC000030734468	208004948	/nfs/dbraw/zinc/00/49/48/208004948.db2.gz	XBSDYLANMHFMEA-NSIKDUERSA-N	-1	1	369.179	1.350	50	30		FDEAMM
C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)C(=O)[N-]C1=S	ZINC000001129267	132373593	/nfs/dbraw/zinc/37/35/93/132373593.db2.gz	HGXCSPWZCGZTAB-VBKFSLOCSA-N	-1	1	371.462	1.644	50	30		FDEAMM
C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCC#C)[n-]c(=O)c32)cc1	ZINC000086058007	524376162	/nfs/dbraw/zinc/37/61/62/524376162.db2.gz	KRIORFMVCSBBAL-CQSZACIVSA-N	-1	1	365.414	1.981	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000101329405	525219592	/nfs/dbraw/zinc/21/95/92/525219592.db2.gz	FXSIRFOWSICKNB-URLQWDBASA-N	-1	1	358.394	1.908	50	30		FDEAMM
CCC(=O)N(Cc1cccc(C#N)c1)c1nn2c([n-]1)nc(C)c(C)c2=O	ZINC000101878225	525258546	/nfs/dbraw/zinc/25/85/46/525258546.db2.gz	YWZWCXYVANDCHP-UHFFFAOYSA-N	-1	1	350.382	1.849	50	30		FDEAMM
COc1cc(OC)c(OC)cc1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1	ZINC000006603370	207148787	/nfs/dbraw/zinc/14/87/87/207148787.db2.gz	FEUSABHVVNIQKK-DYPRAHPUSA-N	-1	1	367.383	1.109	50	30		FDEAMM
COC(=O)Cc1cc(=O)[n-]c(SCC(=O)N[C@@](C)(C#N)C(C)C)n1	ZINC000014016496	518670957	/nfs/dbraw/zinc/67/09/57/518670957.db2.gz	JNKXDLUBJBFWNF-HNNXBMFYSA-N	-1	1	352.416	1.044	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3ccc(OCC)cc3)C2)c1=O	ZINC000101761782	525252660	/nfs/dbraw/zinc/25/26/60/525252660.db2.gz	HJZYCRPJHVEPRQ-CYBMUJFWSA-N	-1	1	356.382	1.266	50	30		FDEAMM
COc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1S(N)(=O)=O	ZINC000006510480	209507945	/nfs/dbraw/zinc/50/79/45/209507945.db2.gz	FZJSLOJDVYXJDP-UHFFFAOYSA-N	-1	1	367.408	1.015	50	30		FDEAMM
C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)[N-]C1=S	ZINC000004711346	132306155	/nfs/dbraw/zinc/30/61/55/132306155.db2.gz	NVKWVTHWEZBITI-NTCAYCPXSA-N	-1	1	357.435	1.336	50	30		FDEAMM
Cc1cc(N(C)N)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	ZINC000002266699	518240662	/nfs/dbraw/zinc/24/06/62/518240662.db2.gz	RTTQQYRWNADUJT-UHFFFAOYSA-N	-1	1	370.822	1.463	50	30		FDEAMM
Cc1cc(N(C)N)nc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)n1	ZINC000002266699	518240674	/nfs/dbraw/zinc/24/06/74/518240674.db2.gz	RTTQQYRWNADUJT-UHFFFAOYSA-N	-1	1	370.822	1.463	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3ccccc3OCC)C2)c1=O	ZINC000101761863	525253526	/nfs/dbraw/zinc/25/35/26/525253526.db2.gz	PRMFRLHCPNFHGJ-GFCCVEGCSA-N	-1	1	356.382	1.266	50	30		FDEAMM
CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2n[n-]c(C(F)(F)F)n2)C1	ZINC000048262688	208394638	/nfs/dbraw/zinc/39/46/38/208394638.db2.gz	JRDKRBGPIWNWHB-QMMMGPOBSA-N	-1	1	369.369	1.863	50	30		FDEAMM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C)n1	ZINC000075252184	522897616	/nfs/dbraw/zinc/89/76/16/522897616.db2.gz	KNJASXAPHRNGKN-UHFFFAOYSA-N	-1	1	352.372	1.517	50	30		FDEAMM
COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2ccccc2C)n1	ZINC000075252184	522897626	/nfs/dbraw/zinc/89/76/26/522897626.db2.gz	KNJASXAPHRNGKN-UHFFFAOYSA-N	-1	1	352.372	1.517	50	30		FDEAMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1O	ZINC000001201139	210148678	/nfs/dbraw/zinc/14/86/78/210148678.db2.gz	IPNRWLOWGXVMIO-UKTHLTGXSA-N	-1	1	358.419	1.942	50	30		FDEAMM
Cn1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)n1	ZINC000000974303	210297512	/nfs/dbraw/zinc/29/75/12/210297512.db2.gz	CDHOVXGQCCAHMK-ZDUSSCGKSA-N	-1	1	351.322	1.586	50	30		FDEAMM
C=CCN1C(=O)C(=CNC[C@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)[N-]C1=S	ZINC000100332753	525213241	/nfs/dbraw/zinc/21/32/41/525213241.db2.gz	GNMAUULCZHCYGS-AHTXBQSPSA-N	-1	1	365.499	1.467	50	30		FDEAMM
C=CCn1nc(C)c(C(=O)N2C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C2)c1C	ZINC000299774152	571107400	/nfs/dbraw/zinc/10/74/00/571107400.db2.gz	BITUZHXSELOZAE-QWHCGFSZSA-N	-1	1	358.402	1.135	50	30		FDEAMM
C=CCn1nc(C)c(C(=O)N2C[C@H](CC(=O)[O-])[C@H](c3cnn[nH]3)C2)c1C	ZINC000299774152	571107402	/nfs/dbraw/zinc/10/74/02/571107402.db2.gz	BITUZHXSELOZAE-QWHCGFSZSA-N	-1	1	358.402	1.135	50	30		FDEAMM
C=CCN1C(=O)C(=CNN2CCCC[C@H]2c2cccnc2)C(=O)[N-]C1=S	ZINC000009012283	210137304	/nfs/dbraw/zinc/13/73/04/210137304.db2.gz	UBBRIYUBOAVNPJ-ZSMUJPCHSA-N	-1	1	371.466	1.838	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000245276868	518974801	/nfs/dbraw/zinc/97/48/01/518974801.db2.gz	YODLXZGZKZHRNU-YEWWUXTCSA-N	-1	1	373.365	1.808	50	30		FDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O	ZINC000040116170	519640677	/nfs/dbraw/zinc/64/06/77/519640677.db2.gz	VJMIPIDHFPCPIQ-NSHDSACASA-N	-1	1	353.444	1.977	50	30		FDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(C)=O	ZINC000040116170	519640678	/nfs/dbraw/zinc/64/06/78/519640678.db2.gz	VJMIPIDHFPCPIQ-NSHDSACASA-N	-1	1	353.444	1.977	50	30		FDEAMM
COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Cl)c1OC	ZINC000004802146	210565723	/nfs/dbraw/zinc/56/57/23/210565723.db2.gz	PRPMBIICSDCSCA-WTSVEOLSSA-N	-1	1	371.802	1.753	50	30		FDEAMM
Cc1cc(Br)c([O-])c(/C=N/CCNC(=O)c2nonc2N)c1	ZINC000001761535	210369471	/nfs/dbraw/zinc/36/94/71/210369471.db2.gz	ZRSPTJKBCQCIFJ-OMCISZLKSA-N	-1	1	368.191	1.277	50	30		FDEAMM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br	ZINC000002935628	518254613	/nfs/dbraw/zinc/25/46/13/518254613.db2.gz	PEAANORLNVYNPM-UHFFFAOYSA-N	-1	1	367.224	1.928	50	30		FDEAMM
COc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1OC	ZINC000005151645	518332678	/nfs/dbraw/zinc/33/26/78/518332678.db2.gz	QINMLACSZUVNIE-OPFCKLNOSA-N	-1	1	351.384	1.490	50	30		FDEAMM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	ZINC000006658827	518379446	/nfs/dbraw/zinc/37/94/46/518379446.db2.gz	SEFDCUBOWXFRQR-BCHHYXHLSA-N	-1	1	363.464	1.240	50	30		FDEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccc(CN3C(=O)CNC3=O)cc2)cc1	ZINC000028254094	519229771	/nfs/dbraw/zinc/22/97/71/519229771.db2.gz	SYNPIBSMZZPLHY-UHFFFAOYSA-N	-1	1	370.390	1.411	50	30		FDEAMM
COC(=O)c1ccc([O-])c(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1	ZINC000004705161	210555349	/nfs/dbraw/zinc/55/53/49/210555349.db2.gz	SIXDQUQUJPMYOF-VCHYOVAHSA-N	-1	1	373.390	1.594	50	30		FDEAMM
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)cc2)C(=O)[N-]C1=S	ZINC000002995258	518256443	/nfs/dbraw/zinc/25/64/43/518256443.db2.gz	ZWTJLTIZMUODNV-GXDHUFHOSA-N	-1	1	374.418	1.441	50	30		FDEAMM
COC(=O)Cc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2ccccc2C#N)n1	ZINC000007029636	518399453	/nfs/dbraw/zinc/39/94/53/518399453.db2.gz	CIELKOROMPMGBD-SNVBAGLBSA-N	-1	1	372.406	1.889	50	30		FDEAMM
CNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C	ZINC000170619877	525646355	/nfs/dbraw/zinc/64/63/55/525646355.db2.gz	RBHKESQKWWNOEX-UHFFFAOYSA-N	-1	1	371.422	1.591	50	30		FDEAMM
C=CCN1C(=O)C(=CNc2ccc(N(CC)CCO)cc2)C(=O)[N-]C1=S	ZINC000101028279	222260949	/nfs/dbraw/zinc/26/09/49/222260949.db2.gz	YYFAZWIHYMVUIW-NTCAYCPXSA-N	-1	1	374.466	1.230	50	30		FDEAMM
C=CCN1C(=O)C(=CC(=O)OC)SC1=Nc1nc[n-]c1C(=O)OCC	ZINC000004817990	210080460	/nfs/dbraw/zinc/08/04/60/210080460.db2.gz	XSEWQAZATZCTQP-XTYJSQAGSA-N	-1	1	364.383	1.392	50	30		FDEAMM
O=C(c1ccccc1)C1=C(N2CCOCC2)c2ccccc2S(=O)(=O)[N-]1	ZINC000001253945	210339877	/nfs/dbraw/zinc/33/98/77/210339877.db2.gz	SGNBASOWWJAIKH-UHFFFAOYSA-N	-1	1	370.430	1.862	50	30		FDEAMM
Cc1nc(-c2cccnc2)[n-]c(=O)c1CC(=O)NCC#Cc1ccccc1	ZINC000058213493	526610075	/nfs/dbraw/zinc/61/00/75/526610075.db2.gz	BUTQKWUNVYRRHN-UHFFFAOYSA-N	-1	1	358.401	1.851	50	30		FDEAMM
C[C@]1(c2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cc2)NC(=O)NC1=O	ZINC000032818937	519543444	/nfs/dbraw/zinc/54/34/44/519543444.db2.gz	SWNBGXDKBKOSGR-QGZVFWFLSA-N	-1	1	370.390	1.414	50	30		FDEAMM
CC(=NNc1nc2c(c([O-])nc(=O)n2C)n1C[C@@H](C)O)c1ccccc1	ZINC000585158442	551575830	/nfs/dbraw/zinc/57/58/30/551575830.db2.gz	OLXJKQXTJZXEOA-GIGINYPFSA-N	-1	1	356.386	1.053	50	30		FDEAMM
C=CCN1C(=O)C(=CNC[C@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)[N-]C1=S	ZINC000019535494	210156054	/nfs/dbraw/zinc/15/60/54/210156054.db2.gz	GNMAUULCZHCYGS-VDIVVBLYSA-N	-1	1	365.499	1.467	50	30		FDEAMM
CCOC(=O)c1c2c(sc1N/C=C1/C(=O)[N-]C(=S)NC1=O)CCC2	ZINC000100593156	222248021	/nfs/dbraw/zinc/24/80/21/222248021.db2.gz	PPSLRDNSYWDYKX-OMCISZLKSA-N	-1	1	365.436	1.263	50	30		FDEAMM
CCOC(=O)c1c2c(sc1N/C=C1\C(=O)[N-]C(=S)NC1=O)CCC2	ZINC000100593156	222248024	/nfs/dbraw/zinc/24/80/24/222248024.db2.gz	PPSLRDNSYWDYKX-OMCISZLKSA-N	-1	1	365.436	1.263	50	30		FDEAMM
CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)NC1=O)CCC2	ZINC000100593156	222248027	/nfs/dbraw/zinc/24/80/27/222248027.db2.gz	PPSLRDNSYWDYKX-OMCISZLKSA-N	-1	1	365.436	1.263	50	30		FDEAMM
C=CCN1C(=O)/C(=C/NN2CCCC[C@@H]2c2cccnc2)C(=O)[N-]C1=S	ZINC000005186756	518334022	/nfs/dbraw/zinc/33/40/22/518334022.db2.gz	UBBRIYUBOAVNPJ-OKFGHLOFSA-N	-1	1	371.466	1.426	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c([C@H]2c3[nH]c4ccccc4c3CCN2C)c1=O	ZINC000009332215	518503621	/nfs/dbraw/zinc/50/36/21/518503621.db2.gz	CVCVDZZKMUMZHK-INIZCTEOSA-N	-1	1	352.394	1.487	50	30	biogenic	FDEAMM
N#Cc1c2c(sc1NC(=O)CSc1nc(N)cc(=O)[n-]1)CCCC2	ZINC000010491804	518538567	/nfs/dbraw/zinc/53/85/67/518538567.db2.gz	XCMFUQYVTWLQHZ-UHFFFAOYSA-N	-1	1	361.452	1.895	50	30		FDEAMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc(C(=O)OC)c1	ZINC000016129775	220179072	/nfs/dbraw/zinc/17/90/72/220179072.db2.gz	FZGLRNBJGXBKAF-UHFFFAOYSA-N	-1	1	374.374	1.932	50	30		FDEAMM
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OCC)c2)C1=O	ZINC000004954212	518321969	/nfs/dbraw/zinc/32/19/69/518321969.db2.gz	VROUTNDTGJSDQT-WQLSENKSSA-N	-1	1	374.349	1.197	50	30		FDEAMM
CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OC	ZINC000006498141	518373484	/nfs/dbraw/zinc/37/34/84/518373484.db2.gz	NBKBSBIUCMZRND-GGNJANJASA-N	-1	1	351.384	1.490	50	30		FDEAMM
O=C([O-])c1cc(Br)ccc1NN=C1C(=O)NC(=S)NC1=O	ZINC000016996459	220200905	/nfs/dbraw/zinc/20/09/05/220200905.db2.gz	CFEQTIWNFYFQHI-UHFFFAOYSA-N	-1	1	371.172	1.286	50	30		FDEAMM
CCOC(=O)c1nc[nH]c1[N-]N=C(C#N)C(=O)Nc1ccc(OC)cc1	ZINC000005799562	518354925	/nfs/dbraw/zinc/35/49/25/518354925.db2.gz	UJBPTHIFKWVFEK-MTJSOVHGSA-N	-1	1	356.342	1.525	50	30		FDEAMM
CCOC(=O)C1CCN(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)CC1	ZINC000003305986	520556363	/nfs/dbraw/zinc/55/63/63/520556363.db2.gz	BDPFLZKYPKUZGL-UHFFFAOYSA-N	-1	1	354.428	1.873	50	30		FDEAMM
CCOC(=O)C1CCN(C([O-])=NS(=O)(=O)c2ccc(C)cc2)CC1	ZINC000003305986	520556369	/nfs/dbraw/zinc/55/63/69/520556369.db2.gz	BDPFLZKYPKUZGL-UHFFFAOYSA-N	-1	1	354.428	1.873	50	30		FDEAMM
Cc1nc(S(=O)(=O)[N-]C2(C#N)CCCCC2)c(Br)n1C	ZINC000241784827	527010553	/nfs/dbraw/zinc/01/05/53/527010553.db2.gz	RXBXLYKAAUWLCR-UHFFFAOYSA-N	-1	1	361.265	1.996	50	30		FDEAMM
COCc1nc([C@H]2C[C@@H](NS(=O)(=O)c3ccccc3C#N)C2)cc(=O)[n-]1	ZINC000253534861	571320012	/nfs/dbraw/zinc/32/00/12/571320012.db2.gz	LWPSPNALTHEYFG-BETUJISGSA-N	-1	1	374.422	1.425	50	30		FDEAMM
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OCC)c2)C1=O	ZINC000015009325	220141678	/nfs/dbraw/zinc/14/16/78/220141678.db2.gz	VROUTNDTGJSDQT-XYOKQWHBSA-N	-1	1	374.349	1.197	50	30		FDEAMM
COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Cl)c1OC	ZINC000006603396	518377483	/nfs/dbraw/zinc/37/74/83/518377483.db2.gz	PRPMBIICSDCSCA-JIURPICXSA-N	-1	1	371.802	1.753	50	30		FDEAMM
N#CCCn1cc(/C=C2\NC(=S)[N-]C2=O)c(-c2ccc3c(c2)OCO3)n1	ZINC000007976882	518447729	/nfs/dbraw/zinc/44/77/29/518447729.db2.gz	PLULEBRJPLSQFG-SDQBBNPISA-N	-1	1	367.390	1.538	50	30		FDEAMM
CCOC(=O)c1cc([C@@]([O-])(C(=O)OC)C(F)(F)F)c(N=CN(C)C)o1	ZINC000252512482	571281874	/nfs/dbraw/zinc/28/18/74/571281874.db2.gz	REDYANPFIXYPAJ-CYBMUJFWSA-N	-1	1	366.292	1.601	50	30		FDEAMM
CN(C)c1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1C(N)=O	ZINC000828327507	999070655	/nfs/dbraw/zinc/07/06/55/999070655.db2.gz	ZROZTVZKWCRNJI-GXDHUFHOSA-N	-1	1	351.362	1.949	50	30		FDEAMM
C=CCN1C(=O)C(=CNc2ccc(N(CC)CCO)cc2)C(=O)[N-]C1=S	ZINC000002261581	518239645	/nfs/dbraw/zinc/23/96/45/518239645.db2.gz	YYFAZWIHYMVUIW-QINSGFPZSA-N	-1	1	374.466	1.230	50	30		FDEAMM
COC(=O)Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1	ZINC000007029634	518399135	/nfs/dbraw/zinc/39/91/35/518399135.db2.gz	CIELKOROMPMGBD-JTQLQIEISA-N	-1	1	372.406	1.889	50	30		FDEAMM
N#Cc1cccc(NC(=O)C(=O)NCCn2c(=S)[n-]nc2C2CC2)c1	ZINC000095461191	525072072	/nfs/dbraw/zinc/07/20/72/525072072.db2.gz	UUIFVDQVQXKZDO-UHFFFAOYSA-N	-1	1	356.411	1.445	50	30		FDEAMM
O=C(Nc1nnn[n-]1)c1cccc(S(=O)(=O)N2CCCCCC2)c1	ZINC000082087536	524206854	/nfs/dbraw/zinc/20/68/54/524206854.db2.gz	ZWMVUEUOFIMOHZ-UHFFFAOYSA-N	-1	1	350.404	1.401	50	30		FDEAMM
O=C(Nc1nn[n-]n1)c1cccc(S(=O)(=O)N2CCCCCC2)c1	ZINC000082087536	524206863	/nfs/dbraw/zinc/20/68/63/524206863.db2.gz	ZWMVUEUOFIMOHZ-UHFFFAOYSA-N	-1	1	350.404	1.401	50	30		FDEAMM
N#Cc1ccccc1C(=O)N1CCc2c(nc(-c3ccncc3)[n-]c2=O)C1	ZINC000071760478	221368412	/nfs/dbraw/zinc/36/84/12/221368412.db2.gz	RWUWGRDPGMYJIH-UHFFFAOYSA-N	-1	1	357.373	1.902	50	30		FDEAMM
N#Cc1ccccc1C(=O)N1CCc2c(nc(-c3cccnc3)[n-]c2=O)C1	ZINC000071771655	221373898	/nfs/dbraw/zinc/37/38/98/221373898.db2.gz	ZYHDAEGTXANEIC-UHFFFAOYSA-N	-1	1	357.373	1.902	50	30		FDEAMM
C=CCN1C(=O)C(=CNC[C@@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)[N-]C1=S	ZINC000005563780	518347920	/nfs/dbraw/zinc/34/79/20/518347920.db2.gz	GNMAUULCZHCYGS-AUNSVYOISA-N	-1	1	365.499	1.467	50	30		FDEAMM
CCOC(=O)c1cc([C@]([O-])(C(=O)OC)C(F)(F)F)c(N=CN(C)C)o1	ZINC000252512483	571281805	/nfs/dbraw/zinc/28/18/05/571281805.db2.gz	REDYANPFIXYPAJ-ZDUSSCGKSA-N	-1	1	366.292	1.601	50	30		FDEAMM
C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)[N-]C1=S	ZINC000015012437	220141752	/nfs/dbraw/zinc/14/17/52/220141752.db2.gz	ITJOFRIYCXHKLV-XFFZJAGNSA-N	-1	1	362.407	1.525	50	30		FDEAMM
N#Cc1cccnc1N1CCc2c(nc(-c3ccc(C(N)=O)cc3)[n-]c2=O)C1	ZINC000071756783	136140423	/nfs/dbraw/zinc/14/04/23/136140423.db2.gz	SNNCUJROETWTFE-UHFFFAOYSA-N	-1	1	372.388	1.365	50	30		FDEAMM
Cc1nn(C(N)=S)c([O-])c1[C@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N	ZINC000006268990	518367247	/nfs/dbraw/zinc/36/72/47/518367247.db2.gz	CXPSZRUEDMZRAS-CYBMUJFWSA-N	-1	1	356.367	1.692	50	30		FDEAMM
N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	ZINC000006658826	518379076	/nfs/dbraw/zinc/37/90/76/518379076.db2.gz	SEFDCUBOWXFRQR-IAOFPLEJSA-N	-1	1	363.464	1.240	50	30		FDEAMM
C[C@@]1(c2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cc2)NC(=O)NC1=O	ZINC000032818936	519543411	/nfs/dbraw/zinc/54/34/11/519543411.db2.gz	SWNBGXDKBKOSGR-KRWDZBQOSA-N	-1	1	370.390	1.414	50	30		FDEAMM
COc1ccc(C=NOCC(=O)OCC(=O)[N-]C(=O)c2ccccc2)cc1	ZINC000254430708	1013398804	/nfs/dbraw/zinc/39/88/04/1013398804.db2.gz	YQNQMFRRXKILCC-UHFFFAOYSA-N	-1	1	370.361	1.546	50	30		FDEAMM
N#CCCn1cc(/C=C2/NC(=S)[N-]C2=O)c(-c2ccc3c(c2)OCO3)n1	ZINC000105417127	998898233	/nfs/dbraw/zinc/89/82/33/998898233.db2.gz	PLULEBRJPLSQFG-WUXMJOGZSA-N	-1	1	367.390	1.538	50	30		FDEAMM
O=C([O-])CC1S/C(=N/N=C/c2ccc(Br)cc2)NC1=O	ZINC000004184438	204126326	/nfs/dbraw/zinc/12/63/26/204126326.db2.gz	BWOUJPRBGHSJCP-ISKYKNHCSA-N	-1	1	356.201	1.845	50	30		FDEAMM
C=CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)C(=O)[N-]C1=S	ZINC000015012418	518704346	/nfs/dbraw/zinc/70/43/46/518704346.db2.gz	YOKXELRIGMPSIG-UITAMQMPSA-N	-1	1	352.799	1.867	50	30		FDEAMM
CCCCn1c([O-])c(C(=O)C=Cc2ccc(O)c(OC)c2)c(=O)[nH]c1=O	ZINC000009087282	521354591	/nfs/dbraw/zinc/35/45/91/521354591.db2.gz	SFDQTZKBAQIVNG-SOFGYWHQSA-N	-1	1	360.366	1.653	50	30		FDEAMM
CCC(=O)N(Cc1ccc(C#N)cc1)c1nn2c([n-]1)nc(C)c(C)c2=O	ZINC000101878153	525257772	/nfs/dbraw/zinc/25/77/72/525257772.db2.gz	NPJKJPXPOWJQIS-UHFFFAOYSA-N	-1	1	350.382	1.849	50	30		FDEAMM
N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	ZINC000006658828	204259122	/nfs/dbraw/zinc/25/91/22/204259122.db2.gz	SEFDCUBOWXFRQR-AYGAQVIVSA-N	-1	1	363.464	1.240	50	30		FDEAMM
C#CCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br	ZINC000002887995	518254495	/nfs/dbraw/zinc/25/44/95/518254495.db2.gz	MRVUOMWBLZFZBT-UHFFFAOYSA-N	-1	1	365.208	1.375	50	30		FDEAMM
C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCC#C)[n-]c(=O)c32)cc1	ZINC000086058005	518327952	/nfs/dbraw/zinc/32/79/52/518327952.db2.gz	KRIORFMVCSBBAL-AWEZNQCLSA-N	-1	1	365.414	1.981	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000245276867	518977870	/nfs/dbraw/zinc/97/78/70/518977870.db2.gz	YODLXZGZKZHRNU-XUWXXGDYSA-N	-1	1	373.365	1.808	50	30		FDEAMM
CCN(CC)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c(O)c1	ZINC000003904473	204114650	/nfs/dbraw/zinc/11/46/50/204114650.db2.gz	HICMMNJNFFORNQ-LFMVTYOGSA-N	-1	1	364.427	1.635	50	30		FDEAMM
C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OCC	ZINC000002994418	518255495	/nfs/dbraw/zinc/25/54/95/518255495.db2.gz	SENKVDMQNUDTAC-SDNWHVSQSA-N	-1	1	370.430	1.910	50	30		FDEAMM
C=CCN1C(=O)C(=CNNC(=S)Nc2ccccc2)C(=O)[N-]C1=S	ZINC000009108701	518822259	/nfs/dbraw/zinc/82/22/59/518822259.db2.gz	MEZAICSGXAKGAW-PKNBQFBNSA-N	-1	1	361.452	1.202	50	30		FDEAMM
O=C(CCn1nnc2ccccc2c1=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000026253450	519111871	/nfs/dbraw/zinc/11/18/71/519111871.db2.gz	IKEMQJTZQJVIIW-UHFFFAOYSA-N	-1	1	353.264	1.607	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccccc3)C2)c1=O	ZINC000101764699	525253257	/nfs/dbraw/zinc/25/32/57/525253257.db2.gz	GIEIDMMRHMKVCE-AWEZNQCLSA-N	-1	1	368.393	1.516	50	30		FDEAMM
COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc(OC)c1OC	ZINC000005577993	204215878	/nfs/dbraw/zinc/21/58/78/204215878.db2.gz	GRZBITUAWOJSNW-PFJSLNBISA-N	-1	1	367.383	1.109	50	30		FDEAMM
C=CCN1C(=O)C(=CNC[C@@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)[N-]C1=S	ZINC000100332762	205034614	/nfs/dbraw/zinc/03/46/14/205034614.db2.gz	GNMAUULCZHCYGS-IVOZOPQISA-N	-1	1	365.499	1.467	50	30		FDEAMM
COC(=O)CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1	ZINC000007725841	206212092	/nfs/dbraw/zinc/21/20/92/206212092.db2.gz	PRDISPMDGUNPAQ-UHFFFAOYSA-N	-1	1	373.390	1.262	50	30		FDEAMM
C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000002772207	206345219	/nfs/dbraw/zinc/34/52/19/206345219.db2.gz	XHUPEPFOQSGIRI-UHFFFAOYSA-N	-1	1	351.156	1.763	50	30		FDEAMM
C=CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000002772207	206345223	/nfs/dbraw/zinc/34/52/23/206345223.db2.gz	XHUPEPFOQSGIRI-UHFFFAOYSA-N	-1	1	351.156	1.763	50	30		FDEAMM
CCOC(=O)c1c(C)c(C)sc1N/C=C1/C(=O)[N-]C(=S)NC1=O	ZINC000100772784	525216396	/nfs/dbraw/zinc/21/63/96/525216396.db2.gz	DTXYMIHBEVYVEM-PJQLUOCWSA-N	-1	1	353.425	1.391	50	30		FDEAMM
CCOC(=O)c1c(C)c(C)sc1N/C=C1\C(=O)[N-]C(=S)NC1=O	ZINC000100772784	525216402	/nfs/dbraw/zinc/21/64/02/525216402.db2.gz	DTXYMIHBEVYVEM-PJQLUOCWSA-N	-1	1	353.425	1.391	50	30		FDEAMM
CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)[N-]C(=S)NC1=O	ZINC000100772784	525216405	/nfs/dbraw/zinc/21/64/05/525216405.db2.gz	DTXYMIHBEVYVEM-PJQLUOCWSA-N	-1	1	353.425	1.391	50	30		FDEAMM
CCN(CC)c1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c(O)c1	ZINC000003904471	204114576	/nfs/dbraw/zinc/11/45/76/204114576.db2.gz	HICMMNJNFFORNQ-YRUBURHZSA-N	-1	1	364.427	1.635	50	30		FDEAMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	ZINC000004325117	204133671	/nfs/dbraw/zinc/13/36/71/204133671.db2.gz	MRLDKUSYTMXCCF-UHFFFAOYSA-N	-1	1	369.424	1.357	50	30		FDEAMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2cccc(S(N)(=O)=O)c2)cc1	ZINC000004325117	204133674	/nfs/dbraw/zinc/13/36/74/204133674.db2.gz	MRLDKUSYTMXCCF-UHFFFAOYSA-N	-1	1	369.424	1.357	50	30		FDEAMM
COc1cc(/C=C2\[N-]S(=O)(=O)c3ccccc3C2=O)cc(OC)c1O	ZINC000009420976	204367395	/nfs/dbraw/zinc/36/73/95/204367395.db2.gz	YBZANXVWLNDFFN-GHXNOFRVSA-N	-1	1	361.375	1.925	50	30		FDEAMM
CCOc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)cc([N+](=O)[O-])c1[O-]	ZINC000008717598	518482737	/nfs/dbraw/zinc/48/27/37/518482737.db2.gz	CQNREQVZJAVBMQ-MKMNVTDBSA-N	-1	1	351.344	1.504	50	30		FDEAMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	ZINC000025055872	519034594	/nfs/dbraw/zinc/03/45/94/519034594.db2.gz	BZBOKVAZZYMWJE-UHFFFAOYSA-N	-1	1	372.406	1.573	50	30		FDEAMM
Cc1ccc(N2C[C@@H](C(=O)Nc3nc(S(C)(=O)=O)n[n-]3)CC2=O)cc1	ZINC000060242215	522356108	/nfs/dbraw/zinc/35/61/08/522356108.db2.gz	GNFZZVDEIHWETK-JTQLQIEISA-N	-1	1	363.399	1.158	50	30		FDEAMM
Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(S(C)(=O)=O)[n-]3)CC2=O)cc1	ZINC000060242215	522356119	/nfs/dbraw/zinc/35/61/19/522356119.db2.gz	GNFZZVDEIHWETK-JTQLQIEISA-N	-1	1	363.399	1.158	50	30		FDEAMM
N#Cc1ccc([O-])c(-c2ccc(C(=O)N3CCNC(=O)[C@@H]3CCO)cc2)c1	ZINC000426517998	571322096	/nfs/dbraw/zinc/32/20/96/571322096.db2.gz	WPYKLBBLTMOYSM-KRWDZBQOSA-N	-1	1	365.389	1.254	50	30		FDEAMM
Cc1cc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)[O-])C2)nc(C)c1C#N	ZINC000091619962	132202512	/nfs/dbraw/zinc/20/25/12/132202512.db2.gz	ISGOHWRRJFBCGW-AEFFLSMTSA-N	-1	1	372.469	1.962	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)c1=O	ZINC000101456639	525221784	/nfs/dbraw/zinc/22/17/84/525221784.db2.gz	QBULVANEMXMDKQ-AWEZNQCLSA-N	-1	1	354.366	1.126	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000104142326	525396013	/nfs/dbraw/zinc/39/60/13/525396013.db2.gz	YODLXZGZKZHRNU-DHSIGJKJSA-N	-1	1	373.365	1.808	50	30		FDEAMM
Cc1nn(C(N)=S)c([O-])c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N	ZINC000006268988	207136007	/nfs/dbraw/zinc/13/60/07/207136007.db2.gz	CXPSZRUEDMZRAS-ZDUSSCGKSA-N	-1	1	356.367	1.692	50	30		FDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@H]1c1ccc(Br)cc1	ZINC000000836100	518222629	/nfs/dbraw/zinc/22/26/29/518222629.db2.gz	MJTMYZLRKYINCY-LBPRGKRZSA-N	-1	1	354.156	1.818	50	30		FDEAMM
CCOC(=O)c1nc[nH]c1[N-]N=C(C#N)C(=O)Nc1ccc(OCC)cc1	ZINC000005799634	518355844	/nfs/dbraw/zinc/35/58/44/518355844.db2.gz	NZTPEEOMQTZWMH-XKZIYDEJSA-N	-1	1	370.369	1.915	50	30		FDEAMM
N#Cc1ccccc1C(=O)N1CCc2c(nc(-c3ccccn3)[n-]c2=O)C1	ZINC000071575772	522116452	/nfs/dbraw/zinc/11/64/52/522116452.db2.gz	GHBALIUOKBZQGX-UHFFFAOYSA-N	-1	1	357.373	1.902	50	30		FDEAMM
COc1ccc([N-]N=C2C(=O)N(c3ccccc3)N=C2N)c([N+](=O)[O-])c1	ZINC000252600897	537251028	/nfs/dbraw/zinc/25/10/28/537251028.db2.gz	DVHPNYSJBIUEHQ-UHFFFAOYSA-N	-1	1	354.326	1.690	50	30		FDEAMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@@H]1c1ccc(Br)cc1	ZINC000004851795	207055252	/nfs/dbraw/zinc/05/52/52/207055252.db2.gz	MJTMYZLRKYINCY-GFCCVEGCSA-N	-1	1	354.156	1.818	50	30		FDEAMM
C=CCN1C(=O)C(=CNC[C@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)[N-]C1=S	ZINC000100332748	208190611	/nfs/dbraw/zinc/19/06/11/208190611.db2.gz	GNMAUULCZHCYGS-HNRAIAQBSA-N	-1	1	365.499	1.467	50	30		FDEAMM
CCOC(=O)c1nc[nH]c1[N-]N=C(C#N)C(=O)Nc1ccccc1OC	ZINC000004635224	518307462	/nfs/dbraw/zinc/30/74/62/518307462.db2.gz	JYMQEKJZWSLZMJ-SRZZPIQSSA-N	-1	1	356.342	1.525	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c([C@@H]2c3[nH]c4ccccc4c3CCN2C)c1=O	ZINC000009332217	518502960	/nfs/dbraw/zinc/50/29/60/518502960.db2.gz	CVCVDZZKMUMZHK-MRXNPFEDSA-N	-1	1	352.394	1.487	50	30	biogenic	FDEAMM
C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)[N-]C1=S	ZINC000013775636	518669549	/nfs/dbraw/zinc/66/95/49/518669549.db2.gz	ZWUVSDJNYIQQIM-LUAWRHEFSA-N	-1	1	362.407	1.525	50	30		FDEAMM
COc1ccc(C=NNc2nc3c(c([O-])nc(=O)n3C)n2C(C)C)cc1	ZINC000254706817	571341472	/nfs/dbraw/zinc/34/14/72/571341472.db2.gz	CDEGKAJNBHZSEG-UHFFFAOYSA-N	-1	1	356.386	1.871	50	30		FDEAMM
Cc1ccc(C([O-])=C2C(=O)C(=O)N3c4ccccc4OC(=O)[C@@]23O)cc1	ZINC000006667391	808858189	/nfs/dbraw/zinc/85/81/89/808858189.db2.gz	NAOMRAZUMJMPDF-IBGZPJMESA-N	-1	1	351.314	1.644	50	30		FDEAMM
Cc1ccc(C(=O)C2=C([O-])C(=O)N3c4ccccc4OC(=O)[C@@]23O)cc1	ZINC000006667391	808858202	/nfs/dbraw/zinc/85/82/02/808858202.db2.gz	NAOMRAZUMJMPDF-IBGZPJMESA-N	-1	1	351.314	1.644	50	30		FDEAMM
O=C([O-])CC1S/C(=N\N=C\c2ccc(Br)s2)NC1=O	ZINC000005781199	207115771	/nfs/dbraw/zinc/11/57/71/207115771.db2.gz	AFROSEMYZNHCMC-JSTDCQMXSA-N	-1	1	362.230	1.907	50	30		FDEAMM
C=CCN1C(=O)C(=CNN2CCCC[C@@H]2c2cccnc2)C(=O)[N-]C1=S	ZINC000009012282	518495381	/nfs/dbraw/zinc/49/53/81/518495381.db2.gz	UBBRIYUBOAVNPJ-IKESIWSLSA-N	-1	1	371.466	1.838	50	30		FDEAMM
COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(OC)c1OC	ZINC000005061362	207077996	/nfs/dbraw/zinc/07/79/96/207077996.db2.gz	GRZBITUAWOJSNW-JRUYLCMPSA-N	-1	1	367.383	1.109	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccccc3)C2)c1=O	ZINC000101764705	525252790	/nfs/dbraw/zinc/25/27/90/525252790.db2.gz	GIEIDMMRHMKVCE-CQSZACIVSA-N	-1	1	368.393	1.516	50	30		FDEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccc(Br)c2)NC1=O	ZINC000004184464	207005859	/nfs/dbraw/zinc/00/58/59/207005859.db2.gz	IOACTLFRMUOGPE-RGEMTFFCSA-N	-1	1	356.201	1.845	50	30		FDEAMM
C=CCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)C(=O)[N-]C1=S	ZINC000004724052	518308874	/nfs/dbraw/zinc/30/88/74/518308874.db2.gz	KBNOBRVRIIZJJF-RMKNXTFCSA-N	-1	1	367.224	1.967	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000013494546	518659098	/nfs/dbraw/zinc/65/90/98/518659098.db2.gz	GJBZMWJRRQBNBZ-ALKREAHSSA-N	-1	1	374.393	1.614	50	30		FDEAMM
C=CCN1C(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)[N-]C1=S	ZINC000005806804	518829668	/nfs/dbraw/zinc/82/96/68/518829668.db2.gz	RVGRTBNIRXBDMQ-KAMYIIQDSA-N	-1	1	354.435	1.613	50	30		FDEAMM
CCOc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)cc([N+](=O)[O-])c1[O-]	ZINC000334159315	676783136	/nfs/dbraw/zinc/78/31/36/676783136.db2.gz	CQNREQVZJAVBMQ-UHFFFAOYSA-N	-1	1	351.344	1.130	50	30		FDEAMM
CN(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)cc1	ZINC000006508944	207144256	/nfs/dbraw/zinc/14/42/56/207144256.db2.gz	CRYLFLMKTITHRA-UHFFFAOYSA-N	-1	1	365.436	1.609	50	30		FDEAMM
CS(=O)(=O)Nc1cccc([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000012521258	207385412	/nfs/dbraw/zinc/38/54/12/207385412.db2.gz	VTKPJOPLWQCHAM-UHFFFAOYSA-N	-1	1	351.409	1.731	50	30		FDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c1=O	ZINC000101456555	525221120	/nfs/dbraw/zinc/22/11/20/525221120.db2.gz	OBYJNYBWVUDABQ-LLVKDONJSA-N	-1	1	360.395	1.187	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000104142337	525395098	/nfs/dbraw/zinc/39/50/98/525395098.db2.gz	JAYFOCDFZXLKOU-DHSIGJKJSA-N	-1	1	373.365	1.808	50	30		FDEAMM
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)OCC)C(=O)[N-]C1=S	ZINC000001153898	206741198	/nfs/dbraw/zinc/74/11/98/206741198.db2.gz	FYCXXSRQGFGRAW-JLHYYAGUSA-N	-1	1	374.418	1.441	50	30		FDEAMM
Cc1nn(C(N)=S)c([O-])c1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N	ZINC000004520467	207024838	/nfs/dbraw/zinc/02/48/38/207024838.db2.gz	GJVSFCILLDKUAW-CYBMUJFWSA-N	-1	1	356.367	1.692	50	30		FDEAMM
N#Cc1ccnc(N2CCc3c(nc(-c4ccc(C(N)=O)cc4)[n-]c3=O)C2)c1	ZINC000071751502	136140213	/nfs/dbraw/zinc/14/02/13/136140213.db2.gz	HDUSOTVCYDOVFP-UHFFFAOYSA-N	-1	1	372.388	1.365	50	30		FDEAMM
C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)[N-]C1=S	ZINC000015012981	518704322	/nfs/dbraw/zinc/70/43/22/518704322.db2.gz	BZBOOJBSTFGFBM-XFFZJAGNSA-N	-1	1	362.407	1.525	50	30		FDEAMM
C#Cc1cccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)c1	ZINC000022409148	263386273	/nfs/dbraw/zinc/38/62/73/263386273.db2.gz	ASZKHSVOYFTGOQ-UHFFFAOYSA-N	-1	1	366.421	1.468	50	30		FDEAMM
COc1nc(C)nc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)n1	ZINC000000902231	518223929	/nfs/dbraw/zinc/22/39/29/518223929.db2.gz	VJYIFXVZLXQVHO-UHFFFAOYSA-N	-1	1	357.779	1.557	50	30	in-vitro	FDEAMM
COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	ZINC000000902231	518223938	/nfs/dbraw/zinc/22/39/38/518223938.db2.gz	VJYIFXVZLXQVHO-UHFFFAOYSA-N	-1	1	357.779	1.557	50	30	in-vitro	FDEAMM
Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[n-]c(=O)c1CC#N	ZINC000009486404	518506070	/nfs/dbraw/zinc/50/60/70/518506070.db2.gz	ZJOMVITYNPTOKX-UHFFFAOYSA-N	-1	1	367.409	1.195	50	30		FDEAMM
C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)[N-]C1=S	ZINC000001203125	210147520	/nfs/dbraw/zinc/14/75/20/210147520.db2.gz	BZBOOJBSTFGFBM-YRNVUSSQSA-N	-1	1	362.407	1.525	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000013494544	220070956	/nfs/dbraw/zinc/07/09/56/220070956.db2.gz	GJBZMWJRRQBNBZ-QOKNQOGYSA-N	-1	1	374.393	1.614	50	30		FDEAMM
O=C([O-])CC1S/C(=N/N=C/c2cccc(Br)c2)NC1=O	ZINC000001231881	210337780	/nfs/dbraw/zinc/33/77/80/210337780.db2.gz	IOACTLFRMUOGPE-ISKYKNHCSA-N	-1	1	356.201	1.845	50	30		FDEAMM
Cc1nc(SCC#CI)[n-]c(=O)c1CCO	ZINC000006187697	518366136	/nfs/dbraw/zinc/36/61/36/518366136.db2.gz	RCDDQALPERHMIA-UHFFFAOYSA-N	-1	1	350.181	1.101	50	30		FDEAMM
O=C(Cn1nc2c(cc1=O)CCCCC2)Nc1n[n-]c(C(F)(F)F)n1	ZINC000095478920	525077502	/nfs/dbraw/zinc/07/75/02/525077502.db2.gz	KYOBPWXZVYBXEA-UHFFFAOYSA-N	-1	1	356.308	1.937	50	30		FDEAMM
COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)n1	ZINC000002362013	210394005	/nfs/dbraw/zinc/39/40/05/210394005.db2.gz	MWWRIOPNPWTPFM-UHFFFAOYSA-N	-1	1	372.790	1.862	50	30		FDEAMM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	ZINC000002362013	210394007	/nfs/dbraw/zinc/39/40/07/210394007.db2.gz	MWWRIOPNPWTPFM-UHFFFAOYSA-N	-1	1	372.790	1.862	50	30		FDEAMM
CCCCNC(O)=NS(=O)(=O)c1c2ccccc2n(C)c1C(=O)[O-]	ZINC000071770029	221374293	/nfs/dbraw/zinc/37/42/93/221374293.db2.gz	IAVSQWKWGYHOIN-UHFFFAOYSA-N	-1	1	353.400	1.869	50	30		FDEAMM
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1cccc(C#N)c1	ZINC000011374036	518557761	/nfs/dbraw/zinc/55/77/61/518557761.db2.gz	HUJSKQMBEQUNRU-UHFFFAOYSA-N	-1	1	367.409	1.358	50	30		FDEAMM
Cn1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2cccs2)n1	ZINC000000719968	210266441	/nfs/dbraw/zinc/26/64/41/210266441.db2.gz	YAZUNALWODBOBM-NSHDSACASA-N	-1	1	357.351	1.648	50	30		FDEAMM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)cc(C)n1	ZINC000000900605	210287718	/nfs/dbraw/zinc/28/77/18/210287718.db2.gz	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	-1	1	364.383	1.595	50	30	in-vitro	FDEAMM
COC(=O)c1ccccc1S(=O)(=O)N=C([O-])Nc1nc(C)cc(C)n1	ZINC000000900605	210287723	/nfs/dbraw/zinc/28/77/23/210287723.db2.gz	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	-1	1	364.383	1.595	50	30	in-vitro	FDEAMM
CC(=NNc1nc2c(c([O-])nc(=O)n2C)n1C[C@H](C)O)c1ccccc1	ZINC000585158443	551576149	/nfs/dbraw/zinc/57/61/49/551576149.db2.gz	OLXJKQXTJZXEOA-UJUVVDQMSA-N	-1	1	356.386	1.053	50	30		FDEAMM
C=CCOc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000005830801	210104851	/nfs/dbraw/zinc/10/48/51/210104851.db2.gz	YRRQBUBAUAKASY-UHFFFAOYSA-N	-1	1	367.224	1.928	50	30		FDEAMM
C=CCNC(=O)c1cnc(N2CCN(c3ccccc3Cl)CC2)[n-]c1=O	ZINC000036314089	519619765	/nfs/dbraw/zinc/61/97/65/519619765.db2.gz	IRWDOSJFTKIMCP-UHFFFAOYSA-N	-1	1	373.844	1.666	50	30		FDEAMM
Cc1cc(-c2n[nH]c(=S)n2N=Cc2ccccc2OCC(=O)[O-])n[nH]1	ZINC000005886231	210646210	/nfs/dbraw/zinc/64/62/10/210646210.db2.gz	VLIWVVDZZHEIKY-FRKPEAEDSA-N	-1	1	358.383	1.985	50	30		FDEAMM
CCN(CC)C(=O)COc1ccc(-c2[nH]c(=S)[n-]c(=O)c2C#N)cc1	ZINC000005238820	518336757	/nfs/dbraw/zinc/33/67/57/518336757.db2.gz	AWPUJXRVKBRAQR-UHFFFAOYSA-N	-1	1	358.423	1.844	50	30		FDEAMM
Cc1ccc(C([O-])=C2C(=O)C(=O)N3c4ccccc4OC(=O)[C@]23O)cc1	ZINC000006667390	808857492	/nfs/dbraw/zinc/85/74/92/808857492.db2.gz	NAOMRAZUMJMPDF-LJQANCHMSA-N	-1	1	351.314	1.644	50	30		FDEAMM
Cc1ccc(C(=O)C2=C([O-])C(=O)N3c4ccccc4OC(=O)[C@]23O)cc1	ZINC000006667390	808857504	/nfs/dbraw/zinc/85/75/04/808857504.db2.gz	NAOMRAZUMJMPDF-LJQANCHMSA-N	-1	1	351.314	1.644	50	30		FDEAMM
C#CCNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000021903532	210156554	/nfs/dbraw/zinc/15/65/54/210156554.db2.gz	FZMBBLUJQYMDKC-UHFFFAOYSA-N	-1	1	372.402	1.622	50	30		FDEAMM
C=CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)C(=O)[N-]C1=S	ZINC000015012420	210146013	/nfs/dbraw/zinc/14/60/13/210146013.db2.gz	KBNOBRVRIIZJJF-TWGQIWQCSA-N	-1	1	367.224	1.967	50	30		FDEAMM
C=CCn1c([O-])c([C@@H]2NCCc3c4cc(OC)ccc4[nH]c32)c(=O)[nH]c1=O	ZINC000009332260	210271199	/nfs/dbraw/zinc/27/11/99/210271199.db2.gz	VRCRRFUMGFWECB-INIZCTEOSA-N	-1	1	368.393	1.153	50	30	biogenic	FDEAMM
C=CCn1c(=O)[nH]c([O-])c([C@@H]2NCCc3c4cc(OC)ccc4[nH]c32)c1=O	ZINC000009332260	210271203	/nfs/dbraw/zinc/27/12/03/210271203.db2.gz	VRCRRFUMGFWECB-INIZCTEOSA-N	-1	1	368.393	1.153	50	30	biogenic	FDEAMM
CCCCn1c([O-])c(C(=O)C=Cc2ccc(OC)cc2OC)c(=O)[nH]c1=O	ZINC000009359940	263361069	/nfs/dbraw/zinc/36/10/69/263361069.db2.gz	MHFLPJHMCYVCFH-VQHVLOKHSA-N	-1	1	374.393	1.956	50	30		FDEAMM
Cc1nn(C(N)=S)c([O-])c1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N	ZINC000004520466	518303681	/nfs/dbraw/zinc/30/36/81/518303681.db2.gz	GJVSFCILLDKUAW-ZDUSSCGKSA-N	-1	1	356.367	1.692	50	30		FDEAMM
COc1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1S(N)(=O)=O	ZINC000005885793	518357230	/nfs/dbraw/zinc/35/72/30/518357230.db2.gz	CFSASOUQXOPCCY-UHFFFAOYSA-N	-1	1	367.408	1.015	50	30		FDEAMM
C=CCN1C(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)[N-]C1=S	ZINC000101749686	518822454	/nfs/dbraw/zinc/82/24/54/518822454.db2.gz	RVGRTBNIRXBDMQ-SDNWHVSQSA-N	-1	1	354.435	1.613	50	30		FDEAMM
C=CCN1C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)C(=O)[N-]C1=S	ZINC000015659328	670632059	/nfs/dbraw/zinc/63/20/59/670632059.db2.gz	APWBYSWFASZLAA-XFXZXTDPSA-N	-1	1	362.407	1.525	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OC)c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000101329465	210103670	/nfs/dbraw/zinc/10/36/70/210103670.db2.gz	GJBZMWJRRQBNBZ-SIXWZSSISA-N	-1	1	374.393	1.614	50	30		FDEAMM
COC(=O)c1nc(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)n[n-]1	ZINC000000945067	219344764	/nfs/dbraw/zinc/34/47/64/219344764.db2.gz	UMZFIPHAVPTXOY-LLVKDONJSA-N	-1	1	371.353	1.500	50	30		FDEAMM
COC(=O)c1n[n-]c(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)n1	ZINC000000945067	219344767	/nfs/dbraw/zinc/34/47/67/219344767.db2.gz	UMZFIPHAVPTXOY-LLVKDONJSA-N	-1	1	371.353	1.500	50	30		FDEAMM
C=CCN1C(=O)[C@H](CC(=O)OC)SC1=Nc1nc[n-]c1C(=O)OCC	ZINC000016956899	220199302	/nfs/dbraw/zinc/19/93/02/220199302.db2.gz	WLJIYCXYRXVLGX-WRDKPHSWSA-N	-1	1	366.399	1.267	50	30		FDEAMM
CCCCn1c(=O)[nH]c(=O)c(C(=O)C=Cc2ccc3c(c2)OCO3)c1[O-]	ZINC000101262987	222266985	/nfs/dbraw/zinc/26/69/85/222266985.db2.gz	XIRFHCGRCJFGBA-GQCTYLIASA-N	-1	1	358.350	1.667	50	30		FDEAMM
CN=c1scc(-c2ccc([O-])c(C(N)=O)c2)n1N=Cc1ccccn1	ZINC000254291340	672603491	/nfs/dbraw/zinc/60/34/91/672603491.db2.gz	KPWALJRJTACKNQ-UHFFFAOYSA-N	-1	1	353.407	1.829	50	30		FDEAMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O	ZINC000040116171	519640821	/nfs/dbraw/zinc/64/08/21/519640821.db2.gz	VJMIPIDHFPCPIQ-LLVKDONJSA-N	-1	1	353.444	1.977	50	30		FDEAMM
CCCCNC([O-])=NS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(C)=O	ZINC000040116171	519640825	/nfs/dbraw/zinc/64/08/25/519640825.db2.gz	VJMIPIDHFPCPIQ-LLVKDONJSA-N	-1	1	353.444	1.977	50	30		FDEAMM
N#Cc1ccc([O-])c(-c2ccc(C(=O)N3CCNC(=O)[C@H]3CCO)cc2)c1	ZINC000426517999	571322169	/nfs/dbraw/zinc/32/21/69/571322169.db2.gz	WPYKLBBLTMOYSM-QGZVFWFLSA-N	-1	1	365.389	1.254	50	30		FDEAMM
CCOC(=O)COc1ccc(Br)cc1CN=Nc1nn[n-]n1	ZINC000004150952	518288686	/nfs/dbraw/zinc/28/86/86/518288686.db2.gz	XBSDYLANMHFMEA-MKMNVTDBSA-N	-1	1	369.179	1.350	50	30		FDEAMM
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2O)C(=O)[N-]C1=S	ZINC000004689285	518307591	/nfs/dbraw/zinc/30/75/91/518307591.db2.gz	ZXPGZFWKJVQOPX-JXMROGBWSA-N	-1	1	367.224	1.967	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000245257971	518975202	/nfs/dbraw/zinc/97/52/02/518975202.db2.gz	JAYFOCDFZXLKOU-YEWWUXTCSA-N	-1	1	373.365	1.808	50	30		FDEAMM
N#Cc1ccc(C(=O)N2CCc3c(nc(-c4cccnc4)[n-]c3=O)C2)cn1	ZINC000071707924	221353713	/nfs/dbraw/zinc/35/37/13/221353713.db2.gz	UXZPAGIAOKOXCM-UHFFFAOYSA-N	-1	1	358.361	1.297	50	30		FDEAMM
C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000002985520	518256161	/nfs/dbraw/zinc/25/61/61/518256161.db2.gz	VKOYEZNUTOLWLX-UHFFFAOYSA-N	-1	1	352.799	1.828	50	30		FDEAMM
COc1cc(OC)c(OC)cc1/C=N/N=C1\NC(=O)C(CC(=O)[O-])S1	ZINC000004755904	518311205	/nfs/dbraw/zinc/31/12/05/518311205.db2.gz	FEUSABHVVNIQKK-QFULYMJESA-N	-1	1	367.383	1.109	50	30		FDEAMM
C=CCN1C(=O)C(=CNC[C@@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)[N-]C1=S	ZINC000100332757	222241271	/nfs/dbraw/zinc/24/12/71/222241271.db2.gz	GNMAUULCZHCYGS-FVWBIZIGSA-N	-1	1	365.499	1.467	50	30		FDEAMM
C=CCn1c([O-])c(C(=O)C=Cc2ccc(OC)c(OC)c2)c(=O)[nH]c1=O	ZINC000018041108	519151584	/nfs/dbraw/zinc/15/15/84/519151584.db2.gz	MXERWRLZXUDHAU-FNORWQNLSA-N	-1	1	358.350	1.342	50	30		FDEAMM
CC(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1	ZINC000040284440	519642316	/nfs/dbraw/zinc/64/23/16/519642316.db2.gz	URYLIWGVWNQZEP-KRWDZBQOSA-N	-1	1	356.382	1.360	50	30		FDEAMM
C=CCN1C(=O)C(=CNC[C@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)[N-]C1=S	ZINC000019535496	220269473	/nfs/dbraw/zinc/26/94/73/220269473.db2.gz	GNMAUULCZHCYGS-SCPZVKRDSA-N	-1	1	365.499	1.467	50	30		FDEAMM
COC(=O)COc1ccc2c(c1)C(=N[O-])c1cc(OCC(=O)OC)ccc1-2	ZINC000001504203	518233119	/nfs/dbraw/zinc/23/31/19/518233119.db2.gz	LSKYOASQFKMLLM-UHFFFAOYSA-N	-1	1	371.345	1.997	50	30		FDEAMM
CCN(CC)S(=O)(=O)[N-]C(=O)Nc1c(C#N)cnn1-c1ccccc1	ZINC000004108301	518286656	/nfs/dbraw/zinc/28/66/56/518286656.db2.gz	CZSMUYBLKAGNSO-UHFFFAOYSA-N	-1	1	362.415	1.452	50	30		FDEAMM
COc1ccc([N-]N=C2C(=O)N(c3ccccc3)N=C2N)c([N+](=O)[O-])c1	ZINC000006230238	518365966	/nfs/dbraw/zinc/36/59/66/518365966.db2.gz	DVHPNYSJBIUEHQ-XMHGGMMESA-N	-1	1	354.326	1.690	50	30		FDEAMM
C=CCOC(=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000104142343	222351582	/nfs/dbraw/zinc/35/15/82/222351582.db2.gz	JAYFOCDFZXLKOU-QIIPPGSGSA-N	-1	1	373.365	1.808	50	30		FDEAMM
CCOc1cc(/C=N/n2cnnc2)cc(I)c1[O-]	ZINC000001188063	518228719	/nfs/dbraw/zinc/22/87/19/518228719.db2.gz	YRKWOFGIXDAGMX-PJQLUOCWSA-N	-1	1	358.139	1.869	50	30		FDEAMM
COc1ccc([C@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)CCC3)cc1OC	ZINC000004385828	518298223	/nfs/dbraw/zinc/29/82/23/518298223.db2.gz	CAAXJKVCBLIEHY-CQSZACIVSA-N	-1	1	368.393	1.934	50	30		FDEAMM
COc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1OC	ZINC000005151651	518332763	/nfs/dbraw/zinc/33/27/63/518332763.db2.gz	QINMLACSZUVNIE-VQGSWFTOSA-N	-1	1	351.384	1.490	50	30		FDEAMM
C=CCN1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)[N-]C1=S	ZINC000001202160	219388717	/nfs/dbraw/zinc/38/87/17/219388717.db2.gz	NEIJIMKNZLZMCF-RUDMXATFSA-N	-1	1	350.783	1.881	50	30		FDEAMM
Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)NCC#Cc1ccccc1	ZINC000058227782	221110751	/nfs/dbraw/zinc/11/07/51/221110751.db2.gz	OTQJSCXWPUKJHG-UHFFFAOYSA-N	-1	1	358.401	1.851	50	30		FDEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OC)cc1OC)CC(=O)N2	ZINC000009088008	518496596	/nfs/dbraw/zinc/49/65/96/518496596.db2.gz	XIOQJCLOLMRTPQ-GFCCVEGCSA-N	-1	1	371.418	1.987	50	30		FDEAMM
C=CCn1c([O-])c([C@H]2NCCc3c4cc(OC)ccc4[nH]c32)c(=O)[nH]c1=O	ZINC000009332262	518502984	/nfs/dbraw/zinc/50/29/84/518502984.db2.gz	VRCRRFUMGFWECB-MRXNPFEDSA-N	-1	1	368.393	1.153	50	30	biogenic	FDEAMM
C=CCn1c(=O)[nH]c([O-])c([C@H]2NCCc3c4cc(OC)ccc4[nH]c32)c1=O	ZINC000009332262	518502989	/nfs/dbraw/zinc/50/29/89/518502989.db2.gz	VRCRRFUMGFWECB-MRXNPFEDSA-N	-1	1	368.393	1.153	50	30	biogenic	FDEAMM
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(C#N)cc1	ZINC000012765261	518633880	/nfs/dbraw/zinc/63/38/80/518633880.db2.gz	NUVIQHXGLNSCLV-UHFFFAOYSA-N	-1	1	367.409	1.358	50	30		FDEAMM
C#CCSc1nnc(NC(=O)CSc2nc(N)cc(=O)[n-]2)s1	ZINC000334160643	676783261	/nfs/dbraw/zinc/78/32/61/676783261.db2.gz	JGKFTEZLJDPIBF-UHFFFAOYSA-N	-1	1	354.442	1.072	50	30		FDEAMM
COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2ccc(F)cc2)n1	ZINC000004476648	518298281	/nfs/dbraw/zinc/29/82/81/518298281.db2.gz	VAQOGEFIAXRZGC-UHFFFAOYSA-N	-1	1	356.335	1.348	50	30		FDEAMM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ccc(F)cc2)n1	ZINC000004476648	518298286	/nfs/dbraw/zinc/29/82/86/518298286.db2.gz	VAQOGEFIAXRZGC-UHFFFAOYSA-N	-1	1	356.335	1.348	50	30		FDEAMM
N#CC(=C1[N-]S(=O)(=O)c2ccccc21)c1nc2ccccc2c(=O)[nH]1	ZINC000006161433	518363831	/nfs/dbraw/zinc/36/38/31/518363831.db2.gz	HKSSWSGBYXFWHJ-GFCCVEGCSA-N	-1	1	350.359	1.722	50	30		FDEAMM
CCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2n[n-]c(C(F)(F)F)n2)C1	ZINC000048262690	221004311	/nfs/dbraw/zinc/00/43/11/221004311.db2.gz	JRDKRBGPIWNWHB-MRVPVSSYSA-N	-1	1	369.369	1.863	50	30		FDEAMM
C#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OC	ZINC000004723764	518309573	/nfs/dbraw/zinc/30/95/73/518309573.db2.gz	MOAPGPVBNHUVDP-JLHYYAGUSA-N	-1	1	356.403	1.520	50	30		FDEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OC)cc1OC)CC(=O)N2	ZINC000009088007	518498268	/nfs/dbraw/zinc/49/82/68/518498268.db2.gz	XIOQJCLOLMRTPQ-LBPRGKRZSA-N	-1	1	371.418	1.987	50	30		FDEAMM