smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc3c(c2)n(C)c(=O)n3C)cc1	ZINC000408721165	556148458	/nfs/dbraw/zinc/14/84/58/556148458.db2.gz	LSPSUPQIEUTQOJ-JJFYIABZSA-N	-1	0	444.459	1.240	40	30		IDEBRM
Cc1ccc(N2C(=O)C(=CNNS(=O)(=O)c3ccc(C)cc3)C(=O)[N-]C2=S)cc1	ZINC000408760051	556687310	/nfs/dbraw/zinc/68/73/10/556687310.db2.gz	QRDHIAWMFJZQDU-VBNMEBLOSA-N	-1	0	430.511	1.632	40	30		IDEBRM
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)[O-])c(I)c2)C1=O	ZINC000409136240	556969583	/nfs/dbraw/zinc/96/95/83/556969583.db2.gz	RYWGAUWNYOJUJQ-YRNVUSSQSA-N	-1	0	428.182	1.833	40	30		IDEBRM
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-]	ZINC000409362036	557082525	/nfs/dbraw/zinc/08/25/25/557082525.db2.gz	RRORTZSLDZGUHU-SNVBAGLBSA-N	-1	0	428.357	1.753	40	30		IDEBRM
N#CCN1CCC[C@H](c2ccnc([N-]c3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1	ZINC000585293250	557231605	/nfs/dbraw/zinc/23/16/05/557231605.db2.gz	DPXODKVJQWJXEZ-GJZGRUSLSA-N	-1	0	443.533	1.525	40	30		IDEBRM
CCOC(=O)N1CCC(NC(=O)CSc2sc3c([nH]c(=O)cc3[O-])c2C#N)CC1	ZINC000013990400	557240973	/nfs/dbraw/zinc/24/09/73/557240973.db2.gz	DDNHHGHZRYFGHI-UHFFFAOYSA-N	-1	0	436.515	1.996	40	30		IDEBRM
COc1ccc(CCN2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302647	557286553	/nfs/dbraw/zinc/28/65/53/557286553.db2.gz	BDHNMUGIIQKEOJ-RHDHSSKXSA-N	-1	0	426.516	1.200	40	30		IDEBRM
COc1ccc(CCN2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302655	557286607	/nfs/dbraw/zinc/28/66/07/557286607.db2.gz	JQUCSJTXJNTFBZ-ZUIHOSHSSA-N	-1	0	440.543	1.590	40	30		IDEBRM
COc1ccc(Cl)cc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307299	557287481	/nfs/dbraw/zinc/28/74/81/557287481.db2.gz	QZPYZLQZULEYHY-QGIPTTQPSA-N	-1	0	448.906	1.051	40	30		IDEBRM
CC(C)c1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101316594	557290487	/nfs/dbraw/zinc/29/04/87/557290487.db2.gz	GBCLKEHZCAELNL-RHDHSSKXSA-N	-1	0	426.516	1.513	40	30		IDEBRM
O=C(CCCCCNc1ccccc1[N+](=O)[O-])ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000100504632	557411697	/nfs/dbraw/zinc/41/16/97/557411697.db2.gz	ULIPNBVRSUWUAZ-CYBMUJFWSA-N	-1	0	429.407	1.041	40	30		IDEBRM
C[C@@]1(O)CCN(C(=O)C(CCC(=O)[O-])=Nc2ccccc2)C[C@H]1n1ccc(=O)[nH]c1=O	ZINC000257199620	568664807	/nfs/dbraw/zinc/66/48/07/568664807.db2.gz	AADJLAOETZIAHH-PRLQEGHGSA-N	-1	0	428.445	1.111	40	30		IDEBRM
COc1ccc(CCN2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000013135783	523943402	/nfs/dbraw/zinc/94/34/02/523943402.db2.gz	BDHNMUGIIQKEOJ-JSKCELRFSA-N	-1	0	426.516	1.200	40	30		IDEBRM
COc1ccc(Cl)cc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307292	524217179	/nfs/dbraw/zinc/21/71/79/524217179.db2.gz	QZPYZLQZULEYHY-NOWOMOETSA-N	-1	0	448.906	1.051	40	30		IDEBRM
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCOCC3)n2)ccc1[O-]	ZINC000408725846	556156159	/nfs/dbraw/zinc/15/61/59/556156159.db2.gz	IPFNJYXWMBXMGS-DEDYPNTBSA-N	-1	0	428.453	1.758	40	30		IDEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408739621	556210623	/nfs/dbraw/zinc/21/06/23/556210623.db2.gz	DHCZASUVGSLIAZ-BEAUZRKQSA-N	-1	0	428.386	1.965	40	30		IDEBRM
Cc1ccc(Cl)cc1N1/C(=N/C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032634242	556543015	/nfs/dbraw/zinc/54/30/15/556543015.db2.gz	BPJPKNBDSIAQNS-VHLXVWNNSA-N	-1	0	432.907	1.351	40	30		IDEBRM
COc1cccc(/C=C2\SC(=S)N(/C=C(\C(C)=O)C(=O)NCC(=O)[O-])C2=O)c1O	ZINC000016958423	556650863	/nfs/dbraw/zinc/65/08/63/556650863.db2.gz	OBGQGEXUEZREAX-RUYLHCMUSA-N	-1	0	436.467	1.276	40	30		IDEBRM
CN(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101299949	557286046	/nfs/dbraw/zinc/28/60/46/557286046.db2.gz	HWZDHWODRQMPTN-JSKCELRFSA-N	-1	0	425.532	1.609	40	30		IDEBRM
CN(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101299953	557286085	/nfs/dbraw/zinc/28/60/85/557286085.db2.gz	HWZDHWODRQMPTN-MNGLYYNBSA-N	-1	0	425.532	1.609	40	30		IDEBRM
CCOc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101309021	557287695	/nfs/dbraw/zinc/28/76/95/557287695.db2.gz	RTKAOJZNTVZDBD-YPWSZFOLSA-N	-1	0	426.516	1.942	40	30		IDEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000101315153	557289694	/nfs/dbraw/zinc/28/96/94/557289694.db2.gz	SGPHIPYGTFXGFZ-APPTVTTBSA-N	-1	0	436.870	1.182	40	30		IDEBRM
COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316270	557290304	/nfs/dbraw/zinc/29/03/04/557290304.db2.gz	GKPKEVLGOKFFEA-GXOGYLBKSA-N	-1	0	448.906	1.051	40	30		IDEBRM
COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316267	557290327	/nfs/dbraw/zinc/29/03/27/557290327.db2.gz	GKPKEVLGOKFFEA-ZQSILRSRSA-N	-1	0	448.906	1.051	40	30		IDEBRM
COC(=O)C(=C([O-])C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000016958160	563021156	/nfs/dbraw/zinc/02/11/56/563021156.db2.gz	QMUAXERUCRHCGR-OAHLLOKOSA-N	-1	0	435.352	1.580	40	30		IDEBRM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)[O-]	ZINC000004429106	568904415	/nfs/dbraw/zinc/90/44/15/568904415.db2.gz	IWIJFUQFXLWZIA-ZPOLXVRWSA-N	-1	0	440.514	1.817	40	30		IDEBRM
CCc1cccc(CC)c1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101317018	524067195	/nfs/dbraw/zinc/06/71/95/524067195.db2.gz	GFKZVNAYPQHTOJ-GFUWFAGDSA-N	-1	0	440.543	1.514	40	30		IDEBRM
COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316272	524383399	/nfs/dbraw/zinc/38/33/99/524383399.db2.gz	GKPKEVLGOKFFEA-QGIPTTQPSA-N	-1	0	448.906	1.051	40	30		IDEBRM
COc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312642	524383874	/nfs/dbraw/zinc/38/38/74/524383874.db2.gz	OJIJMSMYZDCBJK-NIHJGPKUSA-N	-1	0	442.515	1.560	40	30		IDEBRM
Cc1ccc(Cl)cc1N1/C(=N/C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032634244	524728721	/nfs/dbraw/zinc/72/87/21/524728721.db2.gz	BPJPKNBDSIAQNS-VLCBPTRESA-N	-1	0	432.907	1.351	40	30		IDEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000101307695	527570654	/nfs/dbraw/zinc/57/06/54/527570654.db2.gz	CYARSIJSIHPQNO-QIDLRVTFSA-N	-1	0	447.332	1.915	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000101315369	527575062	/nfs/dbraw/zinc/57/50/62/527575062.db2.gz	JUTZGAXGVOZWTM-PVHMMBIOSA-N	-1	0	428.507	1.720	40	30		IDEBRM
Cc1cc(C(=O)NCCc2ccc(S(=O)([O-])=NC(=O)NN3CCCCCC3)cc2)no1	ZINC000000537804	555510396	/nfs/dbraw/zinc/51/03/96/555510396.db2.gz	ZKUDBRCEOBOWLF-UHFFFAOYSA-N	-1	0	449.533	1.939	40	30	world	IDEBRM
O=C1c2ccccc2C(=O)N1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O	ZINC000408739857	556211034	/nfs/dbraw/zinc/21/10/34/556211034.db2.gz	BAKCLEACPSVJNJ-SCDDIDHTSA-N	-1	0	426.841	1.986	40	30		IDEBRM
COc1cc(C=NN2C(=S)N=NC2C)cc(I)c1OCC(=O)[O-]	ZINC000408875442	556876409	/nfs/dbraw/zinc/87/64/09/556876409.db2.gz	IWCKVVWQQJAVCG-PJQLUOCWSA-N	-1	0	448.242	1.834	40	30		IDEBRM
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)[O-]	ZINC000409342534	557069972	/nfs/dbraw/zinc/06/99/72/557069972.db2.gz	GTVOYWCMTNIFON-UHFFFAOYSA-N	-1	0	428.357	1.755	40	30		IDEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000101307691	557287415	/nfs/dbraw/zinc/28/74/15/557287415.db2.gz	CYARSIJSIHPQNO-CGDQWCRFSA-N	-1	0	447.332	1.915	40	30		IDEBRM
COc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312630	557289162	/nfs/dbraw/zinc/28/91/62/557289162.db2.gz	ILWWVBLKLCCSSS-KMAXZNGKSA-N	-1	0	428.488	1.170	40	30		IDEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000101315147	557289783	/nfs/dbraw/zinc/28/97/83/557289783.db2.gz	SGPHIPYGTFXGFZ-NMYYYKRWSA-N	-1	0	436.870	1.182	40	30		IDEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000034144487	557811090	/nfs/dbraw/zinc/81/10/90/557811090.db2.gz	WXAWNCDYPXVODT-RTHQPIBESA-N	-1	0	435.517	1.670	40	30		IDEBRM
CC(C)c1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101316593	519844388	/nfs/dbraw/zinc/84/43/88/519844388.db2.gz	GBCLKEHZCAELNL-JSKCELRFSA-N	-1	0	426.516	1.513	40	30		IDEBRM
COc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312626	524381519	/nfs/dbraw/zinc/38/15/19/524381519.db2.gz	ILWWVBLKLCCSSS-ZQXLEQPTSA-N	-1	0	428.488	1.170	40	30		IDEBRM
COc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316247	524382798	/nfs/dbraw/zinc/38/27/98/524382798.db2.gz	HTZLAHMRHHGVJO-ZQSILRSRSA-N	-1	0	432.907	1.815	40	30		IDEBRM
C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000409040662	556927580	/nfs/dbraw/zinc/92/75/80/556927580.db2.gz	HJXZPWWDLJTNOL-UHFFFAOYSA-N	-1	0	428.036	1.973	40	30		IDEBRM
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)o1	ZINC000409139922	556971615	/nfs/dbraw/zinc/97/16/15/556971615.db2.gz	GKAIHITWNDNLAX-SFQUDFHCSA-N	-1	0	448.501	1.749	40	30		IDEBRM
CN1c2ccccc2C(=N[N-]c2nc(Nc3ccccc3)nc(N3CCOCC3)n2)C1=O	ZINC000409227426	557014757	/nfs/dbraw/zinc/01/47/57/557014757.db2.gz	YJZZQOGZJYTYAU-OVVQPSECSA-N	-1	0	430.472	1.666	40	30		IDEBRM
N#CCN1CCC[C@H](c2ccnc([N-]c3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1	ZINC000585293027	557231187	/nfs/dbraw/zinc/23/11/87/557231187.db2.gz	CBDZVIAHFIVIBQ-AWEZNQCLSA-N	-1	0	427.534	1.977	40	30		IDEBRM
COc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312639	557289283	/nfs/dbraw/zinc/28/92/83/557289283.db2.gz	OJIJMSMYZDCBJK-PTIJJCGTSA-N	-1	0	442.515	1.560	40	30		IDEBRM
COc1ccc(CN2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318373	557291193	/nfs/dbraw/zinc/29/11/93/557291193.db2.gz	VYZNWSCIJXVDMZ-RHDHSSKXSA-N	-1	0	426.516	1.547	40	30		IDEBRM
Cc1ccc(S(=O)(=O)N/N=C2\C(=O)[N-]C(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1	ZINC000104274621	557323577	/nfs/dbraw/zinc/32/35/77/557323577.db2.gz	TUMIOWCOXVEAAH-LWOZTNPUSA-N	-1	0	442.478	1.248	40	30		IDEBRM
COC(=O)/C(=N\[O-])[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000104290938	557324207	/nfs/dbraw/zinc/32/42/07/557324207.db2.gz	QHBVVISEHPGMQR-UEMQISARSA-N	-1	0	448.413	1.867	40	30		IDEBRM
C=CCN1CCN(C(=O)c2n[nH]c(=O)[n-]2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	ZINC000019015626	568853358	/nfs/dbraw/zinc/85/33/58/568853358.db2.gz	NKPLDRRJRPSQAH-SFHVURJKSA-N	-1	0	432.484	1.489	40	30		IDEBRM
COCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)[O-])ccc32)c1-c1ccc(F)cc1	ZINC000040392222	523247242	/nfs/dbraw/zinc/24/72/42/523247242.db2.gz	BKNZCMJGGSAQSU-CQSZACIVSA-N	-1	0	429.433	1.947	40	30		IDEBRM
COc1ccccc1C(=O)[N-]C(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2	ZINC000012863332	524345229	/nfs/dbraw/zinc/34/52/29/524345229.db2.gz	JLECDMSBDKEEBX-YDZHTSKRSA-N	-1	0	428.397	1.664	40	30		IDEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=NOCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000299888772	525355061	/nfs/dbraw/zinc/35/50/61/525355061.db2.gz	WXAWNCDYPXVODT-OSKMNGBNSA-N	-1	0	435.517	1.670	40	30		IDEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000101312225	527571503	/nfs/dbraw/zinc/57/15/03/527571503.db2.gz	FAROFEPFIBSAFW-CGDQWCRFSA-N	-1	0	447.332	1.915	40	30		IDEBRM
O=C1c2ccccc2C(=O)N1NC=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O	ZINC000408739859	556211009	/nfs/dbraw/zinc/21/10/09/556211009.db2.gz	BAKCLEACPSVJNJ-SLSPDHCBSA-N	-1	0	426.841	1.986	40	30		IDEBRM
Cc1ccc(N2C(=O)C(=CNNS(=O)(=O)c3ccc(C)cc3)C(=O)[N-]C2=S)cc1	ZINC000408760050	556687207	/nfs/dbraw/zinc/68/72/07/556687207.db2.gz	QRDHIAWMFJZQDU-IWEBCOIVSA-N	-1	0	430.511	1.632	40	30		IDEBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1NNc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000100846307	557118114	/nfs/dbraw/zinc/11/81/14/557118114.db2.gz	HRDINRAFVYVXHO-QWODIWHTSA-N	-1	0	429.502	1.690	40	30		IDEBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1NNc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000100846308	557118134	/nfs/dbraw/zinc/11/81/34/557118134.db2.gz	HRDINRAFVYVXHO-XXBRTLJISA-N	-1	0	429.502	1.690	40	30		IDEBRM
N#CCN1CCC[C@@H](c2ccnc([N-]c3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1	ZINC000585293028	557231364	/nfs/dbraw/zinc/23/13/64/557231364.db2.gz	CBDZVIAHFIVIBQ-CQSZACIVSA-N	-1	0	427.534	1.977	40	30		IDEBRM
N#CCN1CCC[C@@H](c2ccnc([N-]c3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1	ZINC000585293251	557231544	/nfs/dbraw/zinc/23/15/44/557231544.db2.gz	DPXODKVJQWJXEZ-HUUCEWRRSA-N	-1	0	443.533	1.525	40	30		IDEBRM
N#CCN1CCC[C@H](c2ccnc([N-]c3nc(C(=O)NN4CCOCC4)cs3)n2)C1	ZINC000585293549	557231990	/nfs/dbraw/zinc/23/19/90/557231990.db2.gz	ITHXRKVOMVBOLO-AWEZNQCLSA-N	-1	0	428.522	1.357	40	30		IDEBRM
CN(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299951	557286038	/nfs/dbraw/zinc/28/60/38/557286038.db2.gz	HWZDHWODRQMPTN-RHDHSSKXSA-N	-1	0	425.532	1.609	40	30		IDEBRM
COc1ccc(OC)c(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304407	557287180	/nfs/dbraw/zinc/28/71/80/557287180.db2.gz	NECIIQLUPSEUSX-KMAXZNGKSA-N	-1	0	428.488	1.170	40	30		IDEBRM
COc1ccc(Cl)cc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101307296	557287384	/nfs/dbraw/zinc/28/73/84/557287384.db2.gz	QZPYZLQZULEYHY-GXOGYLBKSA-N	-1	0	448.906	1.051	40	30		IDEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000101313834	557289573	/nfs/dbraw/zinc/28/95/73/557289573.db2.gz	XKCKSHGHSBFFOD-UOCPZWJTSA-N	-1	0	436.870	1.182	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000101315356	557289770	/nfs/dbraw/zinc/28/97/70/557289770.db2.gz	JUTZGAXGVOZWTM-NYAYQYMKSA-N	-1	0	428.507	1.720	40	30		IDEBRM
COc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316258	557290286	/nfs/dbraw/zinc/29/02/86/557290286.db2.gz	HTZLAHMRHHGVJO-QGIPTTQPSA-N	-1	0	432.907	1.815	40	30		IDEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000101312228	527569556	/nfs/dbraw/zinc/56/95/56/527569556.db2.gz	FAROFEPFIBSAFW-QIDLRVTFSA-N	-1	0	447.332	1.915	40	30		IDEBRM
Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@H](C(=O)[O-])N(C)C(=O)OC(C)(C)C)cc1	ZINC000015721489	556544915	/nfs/dbraw/zinc/54/49/15/556544915.db2.gz	OTYPUFUDTDVBRU-OAHLLOKOSA-N	-1	0	442.538	1.688	40	30		IDEBRM
COc1ccc(OC)c(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304402	557286867	/nfs/dbraw/zinc/28/68/67/557286867.db2.gz	NECIIQLUPSEUSX-ZQXLEQPTSA-N	-1	0	428.488	1.170	40	30		IDEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000101312226	557288866	/nfs/dbraw/zinc/28/88/66/557288866.db2.gz	FAROFEPFIBSAFW-VPRNNGAHSA-N	-1	0	447.332	1.915	40	30		IDEBRM
COc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312635	557289266	/nfs/dbraw/zinc/28/92/66/557289266.db2.gz	OJIJMSMYZDCBJK-XDLPEBSCSA-N	-1	0	442.515	1.560	40	30		IDEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000101313842	557289731	/nfs/dbraw/zinc/28/97/31/557289731.db2.gz	XKCKSHGHSBFFOD-APPTVTTBSA-N	-1	0	436.870	1.182	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316443	557290306	/nfs/dbraw/zinc/29/03/06/557290306.db2.gz	LXMDAINMXWRSPQ-FCHHKWKESA-N	-1	0	440.499	1.267	40	30		IDEBRM
CCc1cccc(CC)c1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101317021	557290689	/nfs/dbraw/zinc/29/06/89/557290689.db2.gz	GFKZVNAYPQHTOJ-BFHZPYKDSA-N	-1	0	440.543	1.514	40	30		IDEBRM
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)[N-]C(=O)C(=O)[C@@H]2c2nc3ccccc3s2)cc1	ZINC000104274631	557323617	/nfs/dbraw/zinc/32/36/17/557323617.db2.gz	TUMIOWCOXVEAAH-CVZTXRPJSA-N	-1	0	442.478	1.248	40	30		IDEBRM
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1N=Cc1ccccc1O	ZINC000254301226	569209237	/nfs/dbraw/zinc/20/92/37/569209237.db2.gz	YRGAVHUHWLVGEC-UHFFFAOYSA-N	-1	0	435.436	1.303	40	30		IDEBRM
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)[O-])c(OC)c1	ZINC000034688592	569261987	/nfs/dbraw/zinc/26/19/87/569261987.db2.gz	CGENRCHUKNQTBN-OMCISZLKSA-N	-1	0	437.259	1.581	40	30		IDEBRM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000012657828	525354018	/nfs/dbraw/zinc/35/40/18/525354018.db2.gz	WXAWNCDYPXVODT-SSKFMEBYSA-N	-1	0	435.517	1.670	40	30		IDEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000101315149	527614176	/nfs/dbraw/zinc/61/41/76/527614176.db2.gz	SGPHIPYGTFXGFZ-UOCPZWJTSA-N	-1	0	436.870	1.182	40	30		IDEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)[O-]	ZINC000013527546	556512686	/nfs/dbraw/zinc/51/26/86/556512686.db2.gz	JOVLCJDINAUYJW-VWUMJDOOSA-N	-1	0	442.530	1.609	40	30	in-vitro	IDEBRM
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)O/C2=C/c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-]	ZINC000033368248	556563129	/nfs/dbraw/zinc/56/31/29/556563129.db2.gz	ICNJBHQZQOCKHT-LFYBBSHMSA-N	-1	0	428.356	1.967	40	30		IDEBRM
COc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1[O-]	ZINC000016194951	556589541	/nfs/dbraw/zinc/58/95/41/556589541.db2.gz	NJXCJUCJOVWRQH-UDWIEESQSA-N	-1	0	444.452	1.377	40	30		IDEBRM
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-]	ZINC000409362030	557082591	/nfs/dbraw/zinc/08/25/91/557082591.db2.gz	RRORTZSLDZGUHU-JTQLQIEISA-N	-1	0	428.357	1.753	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000101315365	557290024	/nfs/dbraw/zinc/29/00/24/557290024.db2.gz	JUTZGAXGVOZWTM-MYDZZUQKSA-N	-1	0	428.507	1.720	40	30		IDEBRM
COC(=O)/C(=N/[O-])[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000102917457	557309901	/nfs/dbraw/zinc/30/99/01/557309901.db2.gz	QHBVVISEHPGMQR-SBGWBMIRSA-N	-1	0	448.413	1.867	40	30		IDEBRM
COc1ccc([N+](=O)[O-])cc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[n-]n(C(N)=S)c1=O	ZINC000100538346	525465633	/nfs/dbraw/zinc/46/56/33/525465633.db2.gz	YILDYNVPHPZFQI-HMMYKYKNSA-N	-1	0	443.401	1.770	40	30		IDEBRM
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1I	ZINC000408595550	555961714	/nfs/dbraw/zinc/96/17/14/555961714.db2.gz	XHLSWNXWUBMXCF-YRNVUSSQSA-N	-1	0	428.182	1.833	40	30		IDEBRM
C#CCOc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000409049357	556932165	/nfs/dbraw/zinc/93/21/65/556932165.db2.gz	QNAOPEDCYZMDJP-UHFFFAOYSA-N	-1	0	428.036	1.973	40	30		IDEBRM
N#CCN1CCC[C@@H](c2ccnc([N-]c3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1	ZINC000585293242	557231599	/nfs/dbraw/zinc/23/15/99/557231599.db2.gz	DPXODKVJQWJXEZ-CABCVRRESA-N	-1	0	443.533	1.525	40	30		IDEBRM
N#CCN1CCC[C@H](c2ccnc([N-]c3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1	ZINC000585293254	557231673	/nfs/dbraw/zinc/23/16/73/557231673.db2.gz	DPXODKVJQWJXEZ-LSDHHAIUSA-N	-1	0	443.533	1.525	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316442	557290338	/nfs/dbraw/zinc/29/03/38/557290338.db2.gz	LXMDAINMXWRSPQ-SRZAMNOZSA-N	-1	0	440.499	1.267	40	30		IDEBRM
COC(=O)/C(=N\[O-])[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000104290945	557324142	/nfs/dbraw/zinc/32/41/42/557324142.db2.gz	QHBVVISEHPGMQR-NJZDQMEHSA-N	-1	0	448.413	1.867	40	30		IDEBRM
CC(C)c1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101316595	519844289	/nfs/dbraw/zinc/84/42/89/519844289.db2.gz	GBCLKEHZCAELNL-MNGLYYNBSA-N	-1	0	426.516	1.513	40	30		IDEBRM
COc1ccc(CCN2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302659	523943701	/nfs/dbraw/zinc/94/37/01/523943701.db2.gz	JQUCSJTXJNTFBZ-VHJGWARJSA-N	-1	0	440.543	1.590	40	30		IDEBRM
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1I	ZINC000408589198	555944767	/nfs/dbraw/zinc/94/47/67/555944767.db2.gz	DGSIOJNFAGRKQH-YRNVUSSQSA-N	-1	0	426.166	1.281	40	30		IDEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408739622	556210582	/nfs/dbraw/zinc/21/05/82/556210582.db2.gz	DHCZASUVGSLIAZ-KBSHCFNASA-N	-1	0	428.386	1.965	40	30		IDEBRM
Cc1nnc(SC=C([O-])NC(=NCCc2cnc[nH]2)Nc2nc(C)cc(C)n2)s1	ZINC000014729885	556436407	/nfs/dbraw/zinc/43/64/07/556436407.db2.gz	NUJBBANSXZTJCK-UHFFFAOYSA-N	-1	0	431.551	1.896	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000016741000	556634936	/nfs/dbraw/zinc/63/49/36/556634936.db2.gz	YUCXJHJFCARWEZ-AJORXLENSA-N	-1	0	426.472	1.272	40	30		IDEBRM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000101307694	557287477	/nfs/dbraw/zinc/28/74/77/557287477.db2.gz	CYARSIJSIHPQNO-VPRNNGAHSA-N	-1	0	447.332	1.915	40	30		IDEBRM
COCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)[O-])ccc32)c1-c1ccc(F)cc1	ZINC000040392219	523248429	/nfs/dbraw/zinc/24/84/29/523248429.db2.gz	BKNZCMJGGSAQSU-AWEZNQCLSA-N	-1	0	429.433	1.947	40	30		IDEBRM
COc1cccc(/C=C2/SC(=S)N(/C=C(/C(C)=O)C(=O)NCC(=O)[O-])C2=O)c1O	ZINC000008665137	556197638	/nfs/dbraw/zinc/19/76/38/556197638.db2.gz	OBGQGEXUEZREAX-ZTOLVXRJSA-N	-1	0	436.467	1.276	40	30		IDEBRM
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COS(=O)(=O)[O-]	ZINC000015114705	556504834	/nfs/dbraw/zinc/50/48/34/556504834.db2.gz	IWIJFUQFXLWZIA-YMLCXZJMSA-N	-1	0	440.514	1.817	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000016740999	556634903	/nfs/dbraw/zinc/63/49/03/556634903.db2.gz	YUCXJHJFCARWEZ-UOXMJMQQSA-N	-1	0	426.472	1.272	40	30		IDEBRM
C#CCOc1c(I)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000408816456	556863566	/nfs/dbraw/zinc/86/35/66/556863566.db2.gz	UPQXFRKYDWQGPT-UHFFFAOYSA-N	-1	0	426.166	1.061	40	30		IDEBRM
COc1ccc(CCN2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302663	557286611	/nfs/dbraw/zinc/28/66/11/557286611.db2.gz	JQUCSJTXJNTFBZ-KZLHXAFESA-N	-1	0	440.543	1.590	40	30		IDEBRM
COc1ccc(OC)c(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304394	557286820	/nfs/dbraw/zinc/28/68/20/557286820.db2.gz	NECIIQLUPSEUSX-KDIIBKRDSA-N	-1	0	428.488	1.170	40	30		IDEBRM
O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000101313830	557289530	/nfs/dbraw/zinc/28/95/30/557289530.db2.gz	XKCKSHGHSBFFOD-NMYYYKRWSA-N	-1	0	436.870	1.182	40	30		IDEBRM
O=C(CCCCCNc1ccccc1[N+](=O)[O-])ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000100504629	557411405	/nfs/dbraw/zinc/41/14/05/557411405.db2.gz	ULIPNBVRSUWUAZ-ZDUSSCGKSA-N	-1	0	429.407	1.041	40	30		IDEBRM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)[O-]	ZINC000038190801	525355205	/nfs/dbraw/zinc/35/52/05/525355205.db2.gz	HOGQKHLSLTVXHT-VWUMJDOOSA-N	-1	0	440.514	1.385	40	30	in-vitro	IDEBRM
Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)cc1	ZINC000044134937	525483547	/nfs/dbraw/zinc/48/35/47/525483547.db2.gz	RYHLUZMBVLFVPG-CQSZACIVSA-N	-1	0	442.538	1.736	40	30		IDEBRM
Cc1ccc(S(=O)(=O)N/N=C2\C(=O)[N-]C(=O)C(=O)[C@@H]2c2nc3ccccc3s2)cc1	ZINC000104274626	525516600	/nfs/dbraw/zinc/51/66/00/525516600.db2.gz	TUMIOWCOXVEAAH-HHSBIGSDSA-N	-1	0	442.478	1.248	40	30		IDEBRM
COc1cc(CN=Nc2nc3nonc3[n-]c2=NNc2ccc(C)cc2)ccc1OC(C)=O	ZINC000408721261	556148481	/nfs/dbraw/zinc/14/84/81/556148481.db2.gz	NSKCVDAVJNIWJU-JJFYIABZSA-N	-1	0	448.443	1.984	40	30		IDEBRM
Cc1cc(C)nc(NC(=NCCc2cnc[nH]2)NC([O-])=CSc2nnc(N)s2)n1	ZINC000014729886	556436234	/nfs/dbraw/zinc/43/62/34/556436234.db2.gz	CEOURXOZTPPUNB-UHFFFAOYSA-N	-1	0	432.539	1.169	40	30		IDEBRM
Cc1ccc(Cl)cc1N1/C(=N/C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032634241	556542953	/nfs/dbraw/zinc/54/29/53/556542953.db2.gz	BPJPKNBDSIAQNS-BFESSNOMSA-N	-1	0	432.907	1.351	40	30		IDEBRM
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)o1	ZINC000409149898	556974572	/nfs/dbraw/zinc/97/45/72/556974572.db2.gz	USTLVXNAAHOQKT-MHWRWJLKSA-N	-1	0	446.441	1.210	40	30		IDEBRM
COc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000100937793	557279401	/nfs/dbraw/zinc/27/94/01/557279401.db2.gz	ALXRTPJFCGKWDS-ZQSILRSRSA-N	-1	0	432.907	1.815	40	30		IDEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000101307699	557287354	/nfs/dbraw/zinc/28/73/54/557287354.db2.gz	CYARSIJSIHPQNO-CQXJFRPQSA-N	-1	0	447.332	1.915	40	30		IDEBRM
COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316268	557290272	/nfs/dbraw/zinc/29/02/72/557290272.db2.gz	GKPKEVLGOKFFEA-NOWOMOETSA-N	-1	0	448.906	1.051	40	30		IDEBRM
COc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316251	557290291	/nfs/dbraw/zinc/29/02/91/557290291.db2.gz	HTZLAHMRHHGVJO-NOWOMOETSA-N	-1	0	432.907	1.815	40	30		IDEBRM
COC(=O)C(=O)C(C(=O)C=C(C)C)=C([O-])C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000102948339	557310643	/nfs/dbraw/zinc/31/06/43/557310643.db2.gz	DUCASOSLLAIMFU-ZDUSSCGKSA-N	-1	0	433.398	1.606	40	30		IDEBRM
CCOc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101309023	521032351	/nfs/dbraw/zinc/03/23/51/521032351.db2.gz	RTKAOJZNTVZDBD-JSKCELRFSA-N	-1	0	426.516	1.942	40	30		IDEBRM
COc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000100937807	524216802	/nfs/dbraw/zinc/21/68/02/524216802.db2.gz	ALXRTPJFCGKWDS-QGIPTTQPSA-N	-1	0	432.907	1.815	40	30		IDEBRM
Cc1ccc(S(=O)(=O)N=C(N)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1	ZINC000044563817	525483817	/nfs/dbraw/zinc/48/38/17/525483817.db2.gz	YZKWDTNTLVUMJD-HNNXBMFYSA-N	-1	0	442.538	1.736	40	30		IDEBRM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccccc2C(=O)N2CCOCC2)c1=O	ZINC000013555448	527109964	/nfs/dbraw/zinc/10/99/64/527109964.db2.gz	SOCIZXRHMPELIZ-MOHJPFBDSA-N	-1	0	436.497	1.417	40	30		IDEBRM
N#CCN1CCC[C@@H](c2ccnc([N-]c3nc(C(=O)NN4CCOCC4)cs3)n2)C1	ZINC000585293555	557231946	/nfs/dbraw/zinc/23/19/46/557231946.db2.gz	ITHXRKVOMVBOLO-CQSZACIVSA-N	-1	0	428.522	1.357	40	30		IDEBRM
COc1ccc(OC)c(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304397	557286852	/nfs/dbraw/zinc/28/68/52/557286852.db2.gz	NECIIQLUPSEUSX-LDCPQAAESA-N	-1	0	428.488	1.170	40	30		IDEBRM
CCOc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101309028	557287719	/nfs/dbraw/zinc/28/77/19/557287719.db2.gz	RTKAOJZNTVZDBD-RHDHSSKXSA-N	-1	0	426.516	1.942	40	30		IDEBRM
COc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312637	557289250	/nfs/dbraw/zinc/28/92/50/557289250.db2.gz	OJIJMSMYZDCBJK-XFZROIIOSA-N	-1	0	442.515	1.560	40	30		IDEBRM
COc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312622	557289287	/nfs/dbraw/zinc/28/92/87/557289287.db2.gz	ILWWVBLKLCCSSS-KDIIBKRDSA-N	-1	0	428.488	1.170	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316444	557290342	/nfs/dbraw/zinc/29/03/42/557290342.db2.gz	LXMDAINMXWRSPQ-TWPXGBDXSA-N	-1	0	440.499	1.267	40	30		IDEBRM
CCc1cccc(CC)c1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101317015	557290500	/nfs/dbraw/zinc/29/05/00/557290500.db2.gz	GFKZVNAYPQHTOJ-KXMXNUBZSA-N	-1	0	440.543	1.514	40	30		IDEBRM
COc1ccc(CN2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318372	557291231	/nfs/dbraw/zinc/29/12/31/557291231.db2.gz	VYZNWSCIJXVDMZ-JSKCELRFSA-N	-1	0	426.516	1.547	40	30		IDEBRM
COc1ccc(CN2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318376	557291237	/nfs/dbraw/zinc/29/12/37/557291237.db2.gz	VYZNWSCIJXVDMZ-MNGLYYNBSA-N	-1	0	426.516	1.547	40	30		IDEBRM
COC(=O)/C(=N/[O-])[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000102917453	557309771	/nfs/dbraw/zinc/30/97/71/557309771.db2.gz	QHBVVISEHPGMQR-NONDHBLVSA-N	-1	0	448.413	1.867	40	30		IDEBRM
CC(C)c1ccccc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101316592	519844290	/nfs/dbraw/zinc/84/42/90/519844290.db2.gz	GBCLKEHZCAELNL-YPWSZFOLSA-N	-1	0	426.516	1.513	40	30		IDEBRM
COc1ccc(CCN2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000013135782	523943707	/nfs/dbraw/zinc/94/37/07/523943707.db2.gz	BDHNMUGIIQKEOJ-YPWSZFOLSA-N	-1	0	426.516	1.200	40	30		IDEBRM
NC(=N[N+](=O)[O-])NN=Cc1cc(Br)cc(I)c1[O-]	ZINC000408718387	556140791	/nfs/dbraw/zinc/14/07/91/556140791.db2.gz	WBBMTCSVYICJBK-BASWHVEKSA-N	-1	0	427.984	1.399	40	30		IDEBRM
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)[N-]C(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1	ZINC000016952829	556650111	/nfs/dbraw/zinc/65/01/11/556650111.db2.gz	TUMIOWCOXVEAAH-UGHXVNEISA-N	-1	0	442.478	1.248	40	30		IDEBRM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000101312229	557288928	/nfs/dbraw/zinc/28/89/28/557288928.db2.gz	FAROFEPFIBSAFW-CQXJFRPQSA-N	-1	0	447.332	1.915	40	30		IDEBRM
COc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312623	557289303	/nfs/dbraw/zinc/28/93/03/557289303.db2.gz	ILWWVBLKLCCSSS-LDCPQAAESA-N	-1	0	428.488	1.170	40	30		IDEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000101315151	557289800	/nfs/dbraw/zinc/28/98/00/557289800.db2.gz	SGPHIPYGTFXGFZ-ZJJJRPFJSA-N	-1	0	436.870	1.182	40	30		IDEBRM
COc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316255	557290343	/nfs/dbraw/zinc/29/03/43/557290343.db2.gz	HTZLAHMRHHGVJO-GXOGYLBKSA-N	-1	0	432.907	1.815	40	30		IDEBRM
COc1ccc(CN2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318370	557291203	/nfs/dbraw/zinc/29/12/03/557291203.db2.gz	VYZNWSCIJXVDMZ-YPWSZFOLSA-N	-1	0	426.516	1.547	40	30		IDEBRM
O=C(C=C(O)C=Cc1c([O-])[nH]c(=O)[nH]c1=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl	ZINC000104291777	557324229	/nfs/dbraw/zinc/32/42/29/557324229.db2.gz	IWIVOMPOQUWQBO-UPHRSURJSA-N	-1	0	446.630	1.652	40	30		IDEBRM
CCOc1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101309033	521032431	/nfs/dbraw/zinc/03/24/31/521032431.db2.gz	RTKAOJZNTVZDBD-MNGLYYNBSA-N	-1	0	426.516	1.942	40	30		IDEBRM
Cc1ccc(Cl)cc1N1/C(=N/C(=O)COCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032634243	524729252	/nfs/dbraw/zinc/72/92/52/524729252.db2.gz	BPJPKNBDSIAQNS-YHCMSDNUSA-N	-1	0	432.907	1.351	40	30		IDEBRM
N=C(NN=Cc1ccc(O)c(O)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000004679170	526800657	/nfs/dbraw/zinc/80/06/57/526800657.db2.gz	LIJYJCHTSACWBO-MNPVBQOISA-N	-1	0	428.426	1.510	40	30		IDEBRM
COc1cccc(/C=C2\SC(=S)N(/C=C(/C(C)=O)C(=O)NCC(=O)[O-])C2=O)c1O	ZINC000001637223	555707601	/nfs/dbraw/zinc/70/76/01/555707601.db2.gz	OBGQGEXUEZREAX-NOUZNQOQSA-N	-1	0	436.467	1.276	40	30		IDEBRM
N=C(N)NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1	ZINC000008781372	556214901	/nfs/dbraw/zinc/21/49/01/556214901.db2.gz	HRCIFLBEARMSRH-CNHKJKLMSA-N	-1	0	442.251	1.985	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000016740998	556634544	/nfs/dbraw/zinc/63/45/44/556634544.db2.gz	YUCXJHJFCARWEZ-YPBRSNMLSA-N	-1	0	426.472	1.272	40	30		IDEBRM
NC(=S)N/N=C/c1cc(I)cc(I)c1[O-]	ZINC000409384070	557092117	/nfs/dbraw/zinc/09/21/17/557092117.db2.gz	ZEKYSJFSZLLFHZ-KGVSQERTSA-N	-1	0	447.039	1.769	40	30		IDEBRM
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)O/C2=C\c1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-]	ZINC000024716876	557160664	/nfs/dbraw/zinc/16/06/64/557160664.db2.gz	ICNJBHQZQOCKHT-XGICHPGQSA-N	-1	0	428.356	1.967	40	30		IDEBRM
COc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000100937804	557279461	/nfs/dbraw/zinc/27/94/61/557279461.db2.gz	ALXRTPJFCGKWDS-GXOGYLBKSA-N	-1	0	432.907	1.815	40	30		IDEBRM
CN(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299946	557286078	/nfs/dbraw/zinc/28/60/78/557286078.db2.gz	HWZDHWODRQMPTN-YPWSZFOLSA-N	-1	0	425.532	1.609	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	ZINC000101316441	557290262	/nfs/dbraw/zinc/29/02/62/557290262.db2.gz	LXMDAINMXWRSPQ-CGRFMXQNSA-N	-1	0	440.499	1.267	40	30		IDEBRM
C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)C1=O	ZINC000009233432	568818260	/nfs/dbraw/zinc/81/82/60/568818260.db2.gz	VERVHWBOUGAPIA-UXBLZVDNSA-N	-1	0	442.209	1.956	40	30		IDEBRM
COc1ccc(Cl)cc1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101307289	524216371	/nfs/dbraw/zinc/21/63/71/524216371.db2.gz	QZPYZLQZULEYHY-ZQSILRSRSA-N	-1	0	448.906	1.051	40	30		IDEBRM
Cc1ccnc(SC=C([O-])NC(=NCCc2cnc[nH]2)Nc2nc(C)cc(C)n2)n1	ZINC000014729881	556436444	/nfs/dbraw/zinc/43/64/44/556436444.db2.gz	LBOIIDKMNMOEGE-UHFFFAOYSA-N	-1	0	425.522	1.834	40	30		IDEBRM
COC(=O)C(=C([O-])C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000017216107	556673677	/nfs/dbraw/zinc/67/36/77/556673677.db2.gz	QMUAXERUCRHCGR-HNNXBMFYSA-N	-1	0	435.352	1.580	40	30		IDEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	ZINC000409065717	556941644	/nfs/dbraw/zinc/94/16/44/556941644.db2.gz	IZVKHCUTQVXXPQ-UHFFFAOYSA-N	-1	0	442.449	1.941	40	30		IDEBRM
COc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000100937799	557279450	/nfs/dbraw/zinc/27/94/50/557279450.db2.gz	ALXRTPJFCGKWDS-NOWOMOETSA-N	-1	0	432.907	1.815	40	30		IDEBRM
O=C([O-])CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000101315360	557290020	/nfs/dbraw/zinc/29/00/20/557290020.db2.gz	JUTZGAXGVOZWTM-KUOYXJDGSA-N	-1	0	428.507	1.720	40	30		IDEBRM
Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(N3CCOCC3)cc2)cc1	ZINC000408720683	556148084	/nfs/dbraw/zinc/14/80/84/556148084.db2.gz	CDEFBTNETMPCBP-UCQKPKSFSA-N	-1	0	445.487	1.887	40	30		IDEBRM
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])C(=O)NC1=S	ZINC000408902326	556885193	/nfs/dbraw/zinc/88/51/93/556885193.db2.gz	NAJKFSIWAQYZNZ-YRNVUSSQSA-N	-1	0	425.260	1.725	40	30		IDEBRM
COc1ccc(CCN2/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302666	557286557	/nfs/dbraw/zinc/28/65/57/557286557.db2.gz	JQUCSJTXJNTFBZ-BSMWSGRKSA-N	-1	0	440.543	1.590	40	30		IDEBRM
COc1ccc(CCN2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302653	557286582	/nfs/dbraw/zinc/28/65/82/557286582.db2.gz	BDHNMUGIIQKEOJ-MNGLYYNBSA-N	-1	0	426.516	1.200	40	30		IDEBRM
O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000101313837	557289556	/nfs/dbraw/zinc/28/95/56/557289556.db2.gz	XKCKSHGHSBFFOD-ZJJJRPFJSA-N	-1	0	436.870	1.182	40	30		IDEBRM
CCc1cccc(CC)c1N1/C(=N\C(=O)COCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101317016	557290766	/nfs/dbraw/zinc/29/07/66/557290766.db2.gz	GFKZVNAYPQHTOJ-SDCCCIRJSA-N	-1	0	440.543	1.514	40	30		IDEBRM
COC(=O)C(=O)C(C(=O)C=C(C)C)=C([O-])C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000102948341	557310656	/nfs/dbraw/zinc/31/06/56/557310656.db2.gz	DUCASOSLLAIMFU-CYBMUJFWSA-N	-1	0	433.398	1.606	40	30		IDEBRM
N=C(NN=Cc1ccc(O)c(O)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000003013134	557522864	/nfs/dbraw/zinc/52/28/64/557522864.db2.gz	LIJYJCHTSACWBO-PZEXIZOFSA-N	-1	0	428.426	1.510	40	30		IDEBRM