Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000000121458	62/31/90/411623190	JNMRHUJNCSQMMB-UHFFFAOYSA-N	0	255.324	CC	1.526	1	Anodyne	mid	CCAAMN	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	world
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000000121458	62/31/78/411623178	JNMRHUJNCSQMMB-UHFFFAOYSA-N	-1	255.324	CC	1.526	0	Anodyne	ref	CCAARM	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	world
O=c1[nH]c(O)nc(Cl)c1I	ZINC000000969451	75/30/70/388753070	ILEFOSKGSBUFHI-UHFFFAOYSA-N	-1	272.429	CC	0.733	3	Anodyne	high	CCAAHM	O=c1[n-]c(Cl)c(I)c(=O)[nH]1	 
O=c1[nH]c(O)nc(Cl)c1I	ZINC000000969451	75/30/67/388753067	ILEFOSKGSBUFHI-UHFFFAOYSA-N	0	272.429	CC	0.733	2	Anodyne	low	CCAALN	O=c1[nH]c(Cl)c(I)c(=O)[nH]1	 
O=c1[nH]c(O)nc(Cl)c1I	ZINC000000969451	75/30/60/388753060	ILEFOSKGSBUFHI-UHFFFAOYSA-N	-1	272.429	CC	0.733	0	Anodyne	ref	CCAARM	O=c1[n-]c(=O)c(I)c(Cl)[nH]1	 
O=C1NC(=O)C(/C=N/CCc2c[nH]c3ccccc23)C(=O)N1	ZINC000003833136	98/58/47/347985847	RTIOTWQCFCOWOO-LZYBPNLTSA-N	0	298.302	CC	0.763	1	Mild	mid	CCEBMN	O=C1NC(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)N1	 
O=C1NC(=O)C(/C=N/CCc2c[nH]c3ccccc23)C(=O)N1	ZINC000003833136	98/58/37/347985837	RTIOTWQCFCOWOO-LZYBPNLTSA-N	-1	298.302	CC	0.763	0	Mild	ref	CCEBRM	O=C1[N-]C(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)N1	 
Nc1ncnc2n[nH]c(I)c12	ZINC000005814210	00/36/00/348003600	HQAIUXZORKJOJY-UHFFFAOYSA-N	0	261.026	CC	0.54	1	Anodyne	mid	CCAAMN	Nc1[nH+]cnc2[n-]nc(I)c12	 
Nc1ncnc2n[nH]c(I)c12	ZINC000005814210	00/35/95/348003595	HQAIUXZORKJOJY-UHFFFAOYSA-N	0	261.026	CC	0.54	0	Anodyne	ref	CCAARN	Nc1ncnc2n[nH]c(I)c12	 
O=C(O)C[C@@H]1C(=O)NC(=O)N1CCc1ccccc1	ZINC000008764865	35/49/69/170354969	CRYBXXLCHPUULP-SNVBAGLBSA-N	-1	262.265	CC	0.624	0	Anodyne	ref	CCAARM	O=C([O-])C[C@@H]1C(=O)NC(=O)N1CCc1ccccc1	 
O=C(O)C[C@H]1C(=O)NC(=O)N1CCc1ccccc1	ZINC000008764866	35/48/69/170354869	CRYBXXLCHPUULP-JTQLQIEISA-N	-1	262.265	CC	0.624	0	Anodyne	ref	CCAARM	O=C([O-])C[C@H]1C(=O)NC(=O)N1CCc1ccccc1	 
CC(C)c1cc(C(=O)O)c2c(=O)[nH]c(=O)n(C)c2n1	ZINC000011567455	77/26/83/388772683	FHATXMQUHJEZFQ-UHFFFAOYSA-N	-1	263.253	CC	0.443	0	Anodyne	ref	CCAARM	CC(C)c1cc(C(=O)[O-])c2c(=O)[nH]c(=O)n(C)c2n1	 
Cn1c(=O)[nH]c(=O)c2c(C(=O)O)cc(-c3ccccc3)nc21	ZINC000011567464	77/27/36/388772736	DENKARDJQJWKFA-UHFFFAOYSA-N	-1	297.27	CC	0.987	0	Anodyne	ref	CCAARM	Cn1c(=O)[nH]c(=O)c2c(C(=O)[O-])cc(-c3ccccc3)nc21	 
O=C(O)c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2	ZINC000011802126	28/50/83/304285083	XJWKTFSPDLRWAP-MRVPVSSYSA-N	-1	284.337	CC	0.82	0	Anodyne	ref	CCAARM	O=C([O-])c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2	 
O=C(O)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2	ZINC000011802128	28/49/88/304284988	XJWKTFSPDLRWAP-QMMMGPOBSA-N	-1	284.337	CC	0.82	0	Anodyne	ref	CCAARM	O=C([O-])c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2	 
O=c1[nH]cc(I)cc1[N+](=O)[O-]	ZINC000011919373	01/86/36/348018636	JCNPQYWDKONAFU-UHFFFAOYSA-N	0	265.994	CC	0.888	1	Bother	mid	CCBAMN	O=c1[nH]cc(I)cc1[N+](=O)[O-]	 
O=c1[nH]cc(I)cc1[N+](=O)[O-]	ZINC000011919373	01/86/31/348018631	JCNPQYWDKONAFU-UHFFFAOYSA-N	-1	265.994	CC	0.888	0	Bother	ref	CCBARM	O=c1[n-]cc(I)cc1[N+](=O)[O-]	 
O=C1NC(=O)C(/C=N\CCc2c[nH]c3ccccc23)C(=O)N1	ZINC000012284984	01/97/04/348019704	RTIOTWQCFCOWOO-PXNMLYILSA-N	0	298.302	CC	0.763	1	Mild	mid	CCEBMN	O=C1NC(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)N1	 
O=C1NC(=O)C(/C=N\CCc2c[nH]c3ccccc23)C(=O)N1	ZINC000012284984	01/96/98/348019698	RTIOTWQCFCOWOO-PXNMLYILSA-N	-1	298.302	CC	0.763	0	Mild	ref	CCEBRM	O=C1[N-]C(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)N1	 
CCOC(=O)c1cnn([C@@H]2CCS(=O)(=O)C2)c1N	ZINC000013718662	02/92/14/348029214	PCEDSNDHNRHRTL-SSDOTTSWSA-N	0	273.314	CC	0.002	0	Anodyne	ref	CCAARN	CCOC(=O)c1cnn([C@@H]2CCS(=O)(=O)C2)c1N	 
CCOC(=O)c1cnn([C@H]2CCS(=O)(=O)C2)c1N	ZINC000013718666	02/94/05/348029405	PCEDSNDHNRHRTL-ZETCQYMHSA-N	0	273.314	CC	0.002	0	Anodyne	ref	CCAARN	CCOC(=O)c1cnn([C@H]2CCS(=O)(=O)C2)c1N	 
O=c1cc(CN2CCNCC2)nc2sccn12	ZINC000019230078	05/89/25/348058925	AJUYJZMIDWFGQL-UHFFFAOYSA-N	1	250.327	CC	0.161	0	Anodyne	ref	CCAARO	O=c1cc(CN2CC[NH2+]CC2)nc2sccn12	 
COc1ccc(C(=O)CN2CCNCC2)cc1OC	ZINC000019673223	06/66/67/348066667	GDLVIQPIAFYSAT-UHFFFAOYSA-N	1	264.325	CC	0.792	0	Anodyne	ref	CCABRO	COc1ccc(C(=O)CN2CC[NH2+]CC2)cc1OC	 
O=CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	ZINC000019897671	07/29/78/348072978	MKPOBWINRGOCDG-UHFFFAOYSA-N	0	272.308	CC	0.197	0	Anodyne	ref	CCAARN	O=CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	 
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)O	ZINC000022144123	80/63/21/302806321	OZPONAOYMGAHMA-SECBINFHSA-N	-1	272.326	CC	0.487	0	Anodyne	ref	CCAARM	Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)[O-]	 
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)O	ZINC000022144126	35/57/47/171355747	OZPONAOYMGAHMA-VIFPVBQESA-N	-1	272.326	CC	0.487	0	Anodyne	ref	CCAARM	Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)[O-]	 
CC(=O)N1CCN(CC(=O)Nc2ccccc2N)CC1	ZINC000022173660	36/92/04/171369204	HAPLQXYUXRNZEW-UHFFFAOYSA-N	0	276.34	CC	0.371	0	Anodyne	ref	CCABRN	CC(=O)N1CCN(CC(=O)Nc2ccccc2N)CC1	 
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)O	ZINC000022214375	79/71/29/388797129	OGMBHZHYUKIGDU-SNVBAGLBSA-N	-1	286.353	CC	0.877	0	Anodyne	ref	CCAARM	Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)[O-]	 
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)O	ZINC000022214378	80/63/87/302806387	OGMBHZHYUKIGDU-JTQLQIEISA-N	-1	286.353	CC	0.877	0	Anodyne	ref	CCAARM	Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)[O-]	 
Cc1ccn2c(=O)cc(CN3CCNCC3)nc2c1	ZINC000036964265	72/59/46/256725946	TWFQRPIXWFOOAF-UHFFFAOYSA-N	1	258.325	CC	0.408	0	Anodyne	ref	CCABRO	Cc1ccn2c(=O)cc(CN3CC[NH2+]CC3)nc2c1	 
Cc1ccc2nc(CN3CCNCC3)cc(=O)n2c1	ZINC000037389310	17/26/79/173172679	SDOHCPSHWBCNHU-UHFFFAOYSA-N	1	258.325	CC	0.408	0	Anodyne	ref	CCABRO	Cc1ccc2nc(CN3CC[NH2+]CC3)cc(=O)n2c1	 
Cc1cccn2c(=O)cc(CN3CCNCC3)nc12	ZINC000037389314	17/26/74/173172674	DRLOKYCHQVQXBM-UHFFFAOYSA-N	1	258.325	CC	0.408	0	Anodyne	ref	CCABRO	Cc1cccn2c(=O)cc(CN3CC[NH2+]CC3)nc12	 
CN1CCC[C@H](COc2nc(N)cc(N)c2C#N)C1	ZINC000044018775	31/60/07/348316007	VGZMXKZYNPYQFQ-VIFPVBQESA-N	0	261.329	CC	0.838	3	Mild	high	CCEBHN	CN1CCC[C@H](COc2nc(N)cc(N)c2C#N)C1	 
CN1CCC[C@H](COc2nc(N)cc(N)c2C#N)C1	ZINC000044018775	31/60/04/348316004	VGZMXKZYNPYQFQ-VIFPVBQESA-N	1	261.329	CC	0.838	1	Mild	mid	CCEBMO	C[N@H+]1CCC[C@H](COc2nc(N)cc(N)c2C#N)C1	 
CN1CCC[C@H](COc2nc(N)cc(N)c2C#N)C1	ZINC000044018775	31/60/01/348316001	VGZMXKZYNPYQFQ-VIFPVBQESA-N	1	261.329	CC	0.838	0	Mild	ref	CCEBRO	C[N@@H+]1CCC[C@H](COc2nc(N)cc(N)c2C#N)C1	 
CN1CCC[C@@H](COc2nc(N)cc(N)c2C#N)C1	ZINC000044018777	31/61/88/348316188	VGZMXKZYNPYQFQ-SECBINFHSA-N	0	261.329	CC	0.838	3	Mild	high	CCEBHN	CN1CCC[C@@H](COc2nc(N)cc(N)c2C#N)C1	 
CN1CCC[C@@H](COc2nc(N)cc(N)c2C#N)C1	ZINC000044018777	31/61/87/348316187	VGZMXKZYNPYQFQ-SECBINFHSA-N	1	261.329	CC	0.838	1	Mild	mid	CCEBMO	C[N@H+]1CCC[C@@H](COc2nc(N)cc(N)c2C#N)C1	 
CN1CCC[C@@H](COc2nc(N)cc(N)c2C#N)C1	ZINC000044018777	31/61/85/348316185	VGZMXKZYNPYQFQ-SECBINFHSA-N	1	261.329	CC	0.838	0	Mild	ref	CCEBRO	C[N@@H+]1CCC[C@@H](COc2nc(N)cc(N)c2C#N)C1	 
CCOC(=O)N1CCN(c2nc(N)cc(N)c2C#N)CC1	ZINC000044018792	31/61/00/348316100	VDJOJEZGTABATO-UHFFFAOYSA-N	0	290.327	CC	0.396	1	Mild	mid	CCEBMN	CCOC(=O)N1CCN(c2nc(N)cc(N)c2C#N)CC1	 
CCOC(=O)N1CCN(c2nc(N)cc(N)c2C#N)CC1	ZINC000044018792	31/60/98/348316098	VDJOJEZGTABATO-UHFFFAOYSA-N	1	290.327	CC	0.396	0	Mild	ref	CCEBRO	CCOC(=O)N1CCN(c2[nH+]c(N)cc(N)c2C#N)CC1	 
O=C(O)Cn1nc(C(=O)N2CCOCC2)cc1C1CC1	ZINC000044831562	32/65/26/348326526	RQMRECQNMLQGEZ-UHFFFAOYSA-N	-1	279.296	CC	0.318	0	Anodyne	ref	CCABRM	O=C([O-])Cn1nc(C(=O)N2CCOCC2)cc1C1CC1	 
O=C(O)c1cnn([C@@H]2CCS(=O)(=O)C2)c1-n1cccc1	ZINC000061957866	66/14/90/348661490	NFCCVSKBOBXNJP-SECBINFHSA-N	-1	295.32	CC	0.732	0	Anodyne	ref	CCAARM	O=C([O-])c1cnn([C@@H]2CCS(=O)(=O)C2)c1-n1cccc1	 
O=C(O)c1cnn([C@H]2CCS(=O)(=O)C2)c1-n1cccc1	ZINC000061957867	66/15/54/348661554	NFCCVSKBOBXNJP-VIFPVBQESA-N	-1	295.32	CC	0.732	0	Anodyne	ref	CCAARM	O=C([O-])c1cnn([C@H]2CCS(=O)(=O)C2)c1-n1cccc1	 
Nc1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCCC2	ZINC000061957868	34/74/52/295347452	KBFLNPWQFJBKNI-MRVPVSSYSA-N	0	255.343	CC	0.704	0	Anodyne	ref	CCAARN	Nc1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCCC2	 
Nc1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCCC2	ZINC000061957869	34/71/79/295347179	KBFLNPWQFJBKNI-QMMMGPOBSA-N	0	255.343	CC	0.704	0	Anodyne	ref	CCAARN	Nc1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCCC2	 
NCc1nc(CS(=O)(=O)c2ccccc2)no1	ZINC000095095757	59/00/71/349590071	FHGLIJWCHQFYGH-UHFFFAOYSA-N	1	253.283	CC	0.502	2	Anodyne	low	CCAALO	[NH3+]Cc1nc(CS(=O)(=O)c2ccccc2)no1	 
NCc1nc(CS(=O)(=O)c2ccccc2)no1	ZINC000095095757	59/00/64/349590064	FHGLIJWCHQFYGH-UHFFFAOYSA-N	0	253.283	CC	0.502	0	Anodyne	ref	CCAARN	NCc1nc(CS(=O)(=O)c2ccccc2)no1	 
C[C@@]1(c2ccc(OCC(=O)O)cc2)NC(=O)NC1=O	ZINC000096838254	62/31/34/349623134	HIADXVDECGUWJV-LBPRGKRZSA-N	-2	264.237	CC	0.205	3	Anodyne	high	CCABHL	C[C@@]1(c2ccc(OCC(=O)[O-])cc2)NC(=O)[N-]C1=O	 
C[C@@]1(c2ccc(OCC(=O)O)cc2)NC(=O)NC1=O	ZINC000096838254	62/31/29/349623129	HIADXVDECGUWJV-LBPRGKRZSA-N	-1	264.237	CC	0.205	0	Anodyne	ref	CCABRM	C[C@@]1(c2ccc(OCC(=O)[O-])cc2)NC(=O)NC1=O	 
C[C@]1(c2ccc(OCC(=O)O)cc2)NC(=O)NC1=O	ZINC000096838255	62/28/37/349622837	HIADXVDECGUWJV-GFCCVEGCSA-N	-2	264.237	CC	0.205	3	Anodyne	high	CCABHL	C[C@]1(c2ccc(OCC(=O)[O-])cc2)NC(=O)[N-]C1=O	 
C[C@]1(c2ccc(OCC(=O)O)cc2)NC(=O)NC1=O	ZINC000096838255	62/28/34/349622834	HIADXVDECGUWJV-GFCCVEGCSA-N	-1	264.237	CC	0.205	0	Anodyne	ref	CCABRM	C[C@]1(c2ccc(OCC(=O)[O-])cc2)NC(=O)NC1=O	 
Cc1cn2c(=O)cc(CN3CCNCC3)nc2s1	ZINC000096838256	62/27/76/349622776	ACXKXNVKTPRFCJ-UHFFFAOYSA-N	1	264.354	CC	0.47	0	Anodyne	ref	CCABRO	Cc1cn2c(=O)cc(CN3CC[NH2+]CC3)nc2s1	 
NCc1nc(CCS(=O)(=O)c2ccccc2)no1	ZINC000247703813	24/21/79/389242179	BYZHFFWSLZEYIL-UHFFFAOYSA-N	1	267.31	CC	0.545	2	Anodyne	low	CCABLO	[NH3+]Cc1nc(CCS(=O)(=O)c2ccccc2)no1	 
NCc1nc(CCS(=O)(=O)c2ccccc2)no1	ZINC000247703813	24/21/76/389242176	BYZHFFWSLZEYIL-UHFFFAOYSA-N	0	267.31	CC	0.545	0	Anodyne	ref	CCABRN	NCc1nc(CCS(=O)(=O)c2ccccc2)no1	 
NCc1nc(CS(=O)(=O)Cc2ccccc2)no1	ZINC000247754106	69/73/15/256697315	VAVWEOYZLNUCIB-UHFFFAOYSA-N	1	267.31	CC	0.643	2	Anodyne	low	CCABLO	[NH3+]Cc1nc(CS(=O)(=O)Cc2ccccc2)no1	 
NCc1nc(CS(=O)(=O)Cc2ccccc2)no1	ZINC000247754106	69/73/14/256697314	VAVWEOYZLNUCIB-UHFFFAOYSA-N	0	267.31	CC	0.643	0	Anodyne	ref	CCABRN	NCc1nc(CS(=O)(=O)Cc2ccccc2)no1	 
Cc1ccc(S(=O)(=O)Cc2noc(CN)n2)cc1	ZINC000248017465	24/40/01/389244001	LEJKMBNFDMVOIQ-UHFFFAOYSA-N	1	267.31	CC	0.811	2	Anodyne	low	CCABLO	Cc1ccc(S(=O)(=O)Cc2noc(C[NH3+])n2)cc1	 
Cc1ccc(S(=O)(=O)Cc2noc(CN)n2)cc1	ZINC000248017465	24/39/93/389243993	LEJKMBNFDMVOIQ-UHFFFAOYSA-N	0	267.31	CC	0.811	0	Anodyne	ref	CCABRN	Cc1ccc(S(=O)(=O)Cc2noc(CN)n2)cc1	 
CCOC(=O)C(CCC(C)=O)(NC(C)=O)C(=O)OCC	ZINC000248341408	24/44/66/389244466	YVWRXPVRQYQNRG-UHFFFAOYSA-N	0	287.312	CC	0.357	0	Anodyne	ref	CCABRN	CCOC(=O)C(CCC(C)=O)(NC(C)=O)C(=O)OCC	 
CSCC[C@H](C(=O)O)n1cc(C#N)c(O)nc1=O	ZINC000504018553	46/21/46/390462146	SUEOKLHYDWQHEE-SSDOTTSWSA-N	-2	269.282	CC	0.199	0	Mild	ref	CCEBRL	CSCC[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
CSCC[C@@H](C(=O)O)n1cc(C#N)c(O)nc1=O	ZINC000504018562	46/18/86/390461886	SUEOKLHYDWQHEE-ZETCQYMHSA-N	-2	269.282	CC	0.199	0	Mild	ref	CCEBRL	CSCC[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
CC[C@@H](C)[C@H](C(=O)O)n1cc(C#N)c(O)nc1=O	ZINC000504264378	80/15/61/286801561	KTPUTBKFEFYIIK-HTRCEHHLSA-N	-2	251.242	CC	0.492	0	Mild	ref	CCEBRL	CC[C@@H](C)[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
CC[C@H](C)[C@H](C(=O)O)n1cc(C#N)c(O)nc1=O	ZINC000504264380	33/41/11/358334111	KTPUTBKFEFYIIK-POYBYMJQSA-N	-2	251.242	CC	0.492	0	Mild	ref	CCEBRL	CC[C@H](C)[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
CC[C@@H](C)[C@@H](C(=O)O)n1cc(C#N)c(O)nc1=O	ZINC000504264381	33/40/84/358334084	KTPUTBKFEFYIIK-SVRRBLITSA-N	-2	251.242	CC	0.492	0	Mild	ref	CCEBRL	CC[C@@H](C)[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
CC[C@H](C)[C@@H](C(=O)O)n1cc(C#N)c(O)nc1=O	ZINC000504264383	63/46/55/287634655	KTPUTBKFEFYIIK-XPUUQOCRSA-N	-2	251.242	CC	0.492	0	Mild	ref	CCEBRL	CC[C@H](C)[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
CC(C)c1noc(Cn2cc(C#N)c(O)nc2=O)n1	ZINC000504352574	46/24/89/390462489	AQAZYGYPLKQMFQ-UHFFFAOYSA-N	-1	261.241	CC	0.375	0	Mild	ref	CCEBRM	CC(C)c1noc(Cn2cc(C#N)c(=O)[n-]c2=O)n1	 
N#Cc1cn(-c2cccc(C(=O)O)c2)c(=O)nc1O	ZINC000504456398	21/17/99/303211799	QIFGFPJFOADKIQ-UHFFFAOYSA-N	-2	257.205	CC	0.508	0	Mild	ref	CCEBRL	N#Cc1cn(-c2cccc(C(=O)[O-])c2)c(=O)[n-]c1=O	 
N[C@H](Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)O	ZINC000504573921	33/23/49/295332349	BSPIELMLGWFUPR-GFCCVEGCSA-N	0	272.304	CC	0.902	0	Anodyne	ref	CCABRN	[NH3+][C@H](Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)[O-]	 
N[C@@H](Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)O	ZINC000504573922	29/55/04/295295504	BSPIELMLGWFUPR-LBPRGKRZSA-N	0	272.304	CC	0.902	0	Anodyne	ref	CCABRN	[NH3+][C@@H](Cc1cc2cccc3c2n(c1=O)CCC3)C(=O)[O-]	 
N#Cc1cn([C@H](Cc2ccccc2)C(=O)O)c(=O)nc1O	ZINC000504596264	21/18/21/303211821	OMYCITBJTLPHDV-LLVKDONJSA-N	-2	285.259	CC	0.689	0	Mild	ref	CCEBRL	N#Cc1cn([C@H](Cc2ccccc2)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn([C@@H](Cc2ccccc2)C(=O)O)c(=O)nc1O	ZINC000504596279	21/18/83/303211883	OMYCITBJTLPHDV-NSHDSACASA-N	-2	285.259	CC	0.689	0	Mild	ref	CCEBRL	N#Cc1cn([C@@H](Cc2ccccc2)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn(CCc2cn3ccccc3n2)c(=O)nc1O	ZINC000504655508	46/21/65/390462165	UDHKSXRZCUCYBT-UHFFFAOYSA-N	0	281.275	CC	0.711	2	Mild	low	CCEBLN	N#Cc1cn(CCc2cn3ccccc3[nH+]2)c(=O)[n-]c1=O	 
N#Cc1cn(CCc2cn3ccccc3n2)c(=O)nc1O	ZINC000504655508	46/21/51/390462151	UDHKSXRZCUCYBT-UHFFFAOYSA-N	-1	281.275	CC	0.711	0	Mild	ref	CCEBRM	N#Cc1cn(CCc2cn3ccccc3n2)c(=O)[n-]c1=O	 
CC(C)C[C@H](C(=O)O)n1cc(C#N)c(O)nc1=O	ZINC000504693181	46/20/93/390462093	YVAHNPFHUVSSJH-MRVPVSSYSA-N	-2	251.242	CC	0.492	0	Mild	ref	CCEBRL	CC(C)C[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
CC(C)C[C@@H](C(=O)O)n1cc(C#N)c(O)nc1=O	ZINC000504693182	46/21/70/390462170	YVAHNPFHUVSSJH-QMMMGPOBSA-N	-2	251.242	CC	0.492	0	Mild	ref	CCEBRL	CC(C)C[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	 
N#Cc1cn(-c2ccc(C(=O)O)cc2)c(=O)nc1O	ZINC000504753401	46/25/94/390462594	WQJQCUQZUMHVLI-UHFFFAOYSA-N	-2	257.205	CC	0.508	0	Mild	ref	CCEBRL	N#Cc1cn(-c2ccc(C(=O)[O-])cc2)c(=O)[n-]c1=O	 
N#Cc1cn(Cc2nc(-c3cccnc3)no2)c(=O)nc1O	ZINC000504760860	30/88/89/268308889	XXPUEAIRVXSHOZ-UHFFFAOYSA-N	-1	296.246	CC	0.314	0	Mild	ref	CCEBRM	N#Cc1cn(Cc2nc(-c3cccnc3)no2)c(=O)[n-]c1=O	 
N#Cc1cn(Cc2nc(-c3ccncc3)no2)c(=O)nc1O	ZINC000504787739	46/24/31/390462431	FFDLJBDZAQUWEM-UHFFFAOYSA-N	-1	296.246	CC	0.314	0	Mild	ref	CCEBRM	N#Cc1cn(Cc2nc(-c3ccncc3)no2)c(=O)[n-]c1=O	 
N#Cc1cn(-c2ccccc2C(=O)O)c(=O)nc1O	ZINC000504799561	21/20/54/303212054	CQLBKDMAZDROHF-UHFFFAOYSA-N	-2	257.205	CC	0.508	0	Mild	ref	CCEBRL	N#Cc1cn(-c2ccccc2C(=O)[O-])c(=O)[n-]c1=O