CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 ZINC000000014007 93/65/68/347936568 METKIMKYRPQLGS-GFCCVEGCSA-N 1 266.341 CC 0.452 0 Anodyne ref CCAARO CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1 fda COC(=O)c1c(I)cnn1C ZINC000000035731 51/19/55/169511955 OTYGSOJERQNQFY-UHFFFAOYSA-N 0 266.038 CC 0.811 0 Anodyne ref CCAARN COC(=O)c1c(I)cnn1C COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 ZINC000000049137 93/74/24/347937424 WMPXPUYPYQKQCX-UHFFFAOYSA-N 0 280.309 CC 0.868 1 Anodyne mid CCAAMN COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 in-man COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 ZINC000000049137 93/74/19/347937419 WMPXPUYPYQKQCX-UHFFFAOYSA-N -1 280.309 CC 0.868 0 Anodyne ref CCAARM COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)ncn1 in-man Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 ZINC000000049153 51/74/07/169517407 JZRWCGZRTZMZEH-UHFFFAOYSA-N 1 265.362 CC 0.608 0 Anodyne ref CCAARO Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 fda endogenous Cc1ccc(S(=O)(=O)n2cnc([N+](=O)[O-])n2)cc1 ZINC000000056586 93/74/07/347937407 ZQMJAWSQRGYFBM-UHFFFAOYSA-N 0 268.254 CC 0.732 0 Bother ref CCBARN Cc1ccc(S(=O)(=O)n2cnc([N+](=O)[O-])n2)cc1 CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O ZINC000000058132 22/32/15/278223215 ZNQRGUYIKSRYCI-APPZFPTMSA-N -1 259.327 CC 0.978 0 Anodyne ref CCAARM CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-] O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1 ZINC000000096890 24/80/52/280248052 IPJGAEWUPXWFPL-UHFFFAOYSA-N 0 268.228 CC 0.545 0 Anodyne ref CCAARN O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1 CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1 ZINC000000113415 93/89/35/347938935 METKIMKYRPQLGS-LBPRGKRZSA-N 1 266.341 CC 0.452 0 Anodyne ref CCAARO CC(C)[NH2+]C[C@H](O)COc1ccc(CC(N)=O)cc1 fda biogenic 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 N#CC(C#N)=c1c(F)c(F)c(=C(C#N)C#N)c(F)c1F ZINC000000389845 94/56/98/347945698 IXHWGNYCZPISET-UHFFFAOYSA-N 0 276.152 CC 0.639 0 Mild ref CCEARN N#CC(C#N)=c1c(F)c(F)c(=C(C#N)C#N)c(F)c1F NS(=O)(=O)c1cc(C(=O)O)c(O)cc1Cl ZINC000001081540 79/33/13/326793313 FHNZKRYMWHCXME-UHFFFAOYSA-N -1 251.647 CC 0.391 0 Anodyne ref CCAARM NS(=O)(=O)c1cc(C(=O)[O-])c(O)cc1Cl in-vitro C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C ZINC000001530820 95/60/93/347956093 AXOIZCJOOAYSMI-UHFFFAOYSA-N 2 290.404 CC 0.265 0 Bother ref CCBARP C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C fda O=C(O)[C@H](Br)[C@H](Br)C(=O)O ZINC000001577079 18/25/08/560182508 FJWGRXKOBIVTFA-XIXRPRMCSA-N -2 275.88 CC 0.683 0 Reactive ref CCGARL O=C([O-])[C@H](Br)[C@H](Br)C(=O)[O-] in-vitro CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CCC1=O ZINC000001616399 75/43/38/388754338 IGKWOGMVAOYVSJ-ZDUSSCGKSA-N 0 263.249 CC 0.089 0 Anodyne ref CCAARN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CCC1=O in-vitro CN1C(=O)C(Br)=C(Br)C1=O ZINC000001709915 96/08/02/347960802 CKITYUQKOJMMOI-UHFFFAOYSA-N 0 268.892 CC 0.986 0 Anodyne ref CCAARN CN1C(=O)C(Br)=C(Br)C1=O Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)nc1=S ZINC000001715859 96/15/55/347961555 AVKSPBJBGGHUMW-XLPZGREQSA-N -1 258.299 CC 0.267 1 Anodyne mid CCAAMM Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=S Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)nc1=S ZINC000001715859 96/15/54/347961554 AVKSPBJBGGHUMW-XLPZGREQSA-N 0 258.299 CC 0.267 0 Anodyne ref CCAARN Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S O=C(NCCCCCCNC(=O)N1CC1)N1CC1 ZINC000001728992 96/18/14/347961814 YVOQADGLLJCMOE-UHFFFAOYSA-N 0 254.334 CC 0.597 0 Anodyne ref CCAARN O=C(NCCCCCCNC(=O)N1CC1)N1CC1 O=C1c2ccccc2C(=O)N1CCS(=O)(=O)O ZINC000001732319 96/14/58/347961458 GSLVEXPADWBUAC-UHFFFAOYSA-N -1 255.251 CC 0.17 0 Anodyne ref CCAARM O=C1c2ccccc2C(=O)N1CCS(=O)(=O)[O-] in-vitro CCOC(=O)CSCC[C@H]1N[C@@H](C(=O)O)CS1 ZINC000001846340 96/28/40/347962840 IKOCLISPVJZJEA-SFYZADRCSA-N -1 279.383 CC 0.788 1 Anodyne mid CCAAMM CCOC(=O)CSCC[C@H]1N[C@@H](C(=O)[O-])CS1 in-man CCOC(=O)CSCC[C@H]1N[C@@H](C(=O)O)CS1 ZINC000001846340 96/28/37/347962837 IKOCLISPVJZJEA-SFYZADRCSA-N 0 279.383 CC 0.788 0 Anodyne ref CCAARN CCOC(=O)CSCC[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 in-man CCOC(=O)CSCC[C@@H]1N[C@@H](C(=O)O)CS1 ZINC000001846342 96/26/57/347962657 IKOCLISPVJZJEA-HTQZYQBOSA-N -1 279.383 CC 0.788 1 Anodyne mid CCAAMM CCOC(=O)CSCC[C@@H]1N[C@@H](C(=O)[O-])CS1 in-man CCOC(=O)CSCC[C@@H]1N[C@@H](C(=O)O)CS1 ZINC000001846342 96/26/53/347962653 IKOCLISPVJZJEA-HTQZYQBOSA-N 0 279.383 CC 0.788 0 Anodyne ref CCAARN CCOC(=O)CSCC[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 in-man CCOC(=O)CSCC[C@H]1N[C@H](C(=O)O)CS1 ZINC000001846343 96/25/39/347962539 IKOCLISPVJZJEA-YUMQZZPRSA-N -1 279.383 CC 0.788 1 Anodyne mid CCAAMM CCOC(=O)CSCC[C@H]1N[C@H](C(=O)[O-])CS1 in-man CCOC(=O)CSCC[C@H]1N[C@H](C(=O)O)CS1 ZINC000001846343 96/25/36/347962536 IKOCLISPVJZJEA-YUMQZZPRSA-N 0 279.383 CC 0.788 0 Anodyne ref CCAARN CCOC(=O)CSCC[C@H]1[NH2+][C@H](C(=O)[O-])CS1 in-man CCOC(=O)CSCC[C@@H]1N[C@H](C(=O)O)CS1 ZINC000001846344 96/22/68/347962268 IKOCLISPVJZJEA-JGVFFNPUSA-N -1 279.383 CC 0.788 1 Anodyne mid CCAAMM CCOC(=O)CSCC[C@@H]1N[C@H](C(=O)[O-])CS1 in-man CCOC(=O)CSCC[C@@H]1N[C@H](C(=O)O)CS1 ZINC000001846344 96/22/62/347962262 IKOCLISPVJZJEA-JGVFFNPUSA-N 0 279.383 CC 0.788 0 Anodyne ref CCAARN CCOC(=O)CSCC[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 in-man CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C ZINC000001856108 96/38/29/347963829 ZULJGOSFKWFVRX-UHFFFAOYSA-N 1 269.389 CC 0.844 0 Anodyne ref CCAARO CC(C)[NH+](CCNC(=O)CN1CCCC1=O)C(C)C world CC(C)(C)OC(=O)N[C@H](CCCNC(=N)N)C(=O)O ZINC000002149460 77/72/68/169777268 HSQIYOPBCOPMSS-SSDOTTSWSA-N 0 274.321 CC 0.228 0 Anodyne ref CCAARN CC(C)(C)OC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] CCOC(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000002244033 78/31/99/169783199 ZQSFLXDMGBSJKV-UHFFFAOYSA-N 0 259.283 CC 0.519 0 Anodyne ref CCAARN CCOC(=O)c1cc(S(N)(=O)=O)ccc1OC COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC ZINC000002244036 78/31/63/169783163 YEVQOPOKMKTXMD-UHFFFAOYSA-N -1 261.255 CC 0.049 0 Anodyne ref CCAARM COc1cc(S(N)(=O)=O)cc(C(=O)[O-])c1OC C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(N)=O ZINC000002391066 11/29/54/287112954 PYZXYZOBPGPOFQ-SCZZXKLOSA-N 0 252.27 CC 0.148 0 Anodyne ref CCAARN C[C@@H](O)[C@H](NC(=O)OCc1ccccc1)C(N)=O in-vitro O=C1NS(=O)(=O)c2cc(Br)ccc21 ZINC000002511568 96/83/75/347968375 CNDPIUXFHSMKMG-UHFFFAOYSA-N -1 262.084 CC 0.881 0 Anodyne ref CCAARM O=C1[N-]S(=O)(=O)c2cc(Br)ccc21 CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)C1 ZINC000002528531 80/33/74/169803374 KWQRKOSMSFLBTJ-QMMMGPOBSA-N 0 265.331 CC 0.972 0 Mild ref CCEARN CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)C1 COc1ccc(CS(=O)(=O)CC(=O)O)cc1[N+](=O)[O-] ZINC000002540045 96/89/74/347968974 ZHUCRFJQVSHBJR-UHFFFAOYSA-N -1 289.265 CC 0.603 0 Bother ref CCBARM COc1ccc(CS(=O)(=O)CC(=O)[O-])cc1[N+](=O)[O-] COc1ccc2c(c1)CC[C@](O)(S(=O)(=O)O)C2 ZINC000002547896 26/03/41/295260341 PCCWBYPCDQSIJI-NSHDSACASA-N -1 258.295 CC 0.76 0 Anodyne ref CCAARM COc1ccc2c(c1)CC[C@](O)(S(=O)(=O)[O-])C2 CC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)O ZINC000002556550 80/82/08/169808208 YXXMEXYAHMBYIU-VIFPVBQESA-N -1 274.317 CC 0.737 0 Anodyne ref CCAARM CC(C)[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)[O-] C=CCOC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)O ZINC000002569771 96/97/42/347969742 AUPOSBLDRPESJX-QMMMGPOBSA-N -1 288.3 CC 0.876 0 Mild ref CCEARM C=CCOC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] O=C(O)C[C@H](Sc1nnc(S)s1)C(=O)O ZINC000002570352 96/94/07/347969407 YUMSRJNRCPVTBZ-REOHCLBHSA-N -2 266.325 CC 0.847 1 Anodyne mid CCAAML O=C([O-])C[C@H](Sc1n[nH]c(=S)s1)C(=O)[O-] O=C(O)C[C@H](Sc1nnc(S)s1)C(=O)O ZINC000002570352 96/93/97/347969397 YUMSRJNRCPVTBZ-REOHCLBHSA-N -3 266.325 CC 0.847 0 Anodyne ref CCAARL O=C([O-])C[C@H](Sc1n[n-]c(=S)s1)C(=O)[O-] O=C(OC[C@@H]1CO1)[C@@H]1CCCC[C@H]1C(=O)OC[C@@H]1CO1 ZINC000002582048 96/96/53/347969653 XFUOBHWPTSIEOV-NNYUYHANSA-N 0 284.308 CC 0.677 0 Anodyne ref CCAARN O=C(OC[C@@H]1CO1)[C@@H]1CCCC[C@H]1C(=O)OC[C@@H]1CO1 NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O ZINC000003872055 44/29/47/303442947 JBMKAUGHUNFTOL-UHFFFAOYSA-N 0 295.729 CC 0.13 0 Anodyne ref CCAARN NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O fda CC(C)(/N=N/C(C)(C)C1=NCCN1)C1=NCCN1 ZINC000003954674 98/82/13/347988213 LWMFAFLIWMPZSX-ISLYRVAYSA-N 0 250.35 CC 0.999 3 Clean high CCCAHN CC(C)(/N=N/C(C)(C)C1=NCCN1)C1=NCCN1 in-vitro CC(C)(/N=N/C(C)(C)C1=NCCN1)C1=NCCN1 ZINC000003954674 98/82/10/347988210 LWMFAFLIWMPZSX-ISLYRVAYSA-N 1 250.35 CC 0.999 1 Clean mid CCCAMO CC(C)(/N=N/C(C)(C)C1=[NH+]CCN1)C1=NCCN1 in-vitro CC(C)(/N=N/C(C)(C)C1=NCCN1)C1=NCCN1 ZINC000003954674 98/82/06/347988206 LWMFAFLIWMPZSX-ISLYRVAYSA-N 2 250.35 CC 0.999 0 Clean ref CCCARP CC(C)(/N=N/C(C)(C)C1=[NH+]CCN1)C1=[NH+]CCN1 in-vitro CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O ZINC000004038047 35/40/26/277354026 VVSWDMJYIDBTMV-KJKVDNPUSA-N 0 282.292 CC 0.194 0 Anodyne ref CCAARN CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O in-vitro CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O ZINC000004038052 98/82/41/347988241 VVSWDMJYIDBTMV-UQPQVDFHSA-N 0 282.292 CC 0.194 0 Anodyne ref CCAARN CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O in-vitro CC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)C1 ZINC000004203037 99/10/87/347991087 KWQRKOSMSFLBTJ-MRVPVSSYSA-N 0 265.331 CC 0.972 0 Mild ref CCEARN CC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)C1 O=C(O)C[C@@H](Sc1nnc(S)s1)C(=O)O ZINC000004267504 99/27/09/347992709 YUMSRJNRCPVTBZ-UWTATZPHSA-N -2 266.325 CC 0.847 1 Anodyne mid CCAAML O=C([O-])C[C@@H](Sc1n[nH]c(=S)s1)C(=O)[O-] O=C(O)C[C@@H](Sc1nnc(S)s1)C(=O)O ZINC000004267504 99/27/03/347992703 YUMSRJNRCPVTBZ-UWTATZPHSA-N -3 266.325 CC 0.847 0 Anodyne ref CCAARL O=C([O-])C[C@@H](Sc1n[n-]c(=S)s1)C(=O)[O-] C[C@H](Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O ZINC000004521442 99/72/15/347997215 NEPLBHLFDJOJGP-BYPYZUCNSA-N 0 272.192 CC 0.928 0 Bother ref CCBARN C[C@H](Nc1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])C(N)=O in-vitro CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)O ZINC000004534347 99/68/35/347996835 CMSBRKBRYYDCFQ-QMMMGPOBSA-N -1 272.301 CC 0.587 0 Anodyne ref CCAARM CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] O=C(OC[C@@H]1CO1)[C@H]1CCCC[C@H]1C(=O)OC[C@@H]1CO1 ZINC000004975785 04/78/77/170047877 XFUOBHWPTSIEOV-FIQHERPVSA-N 0 284.308 CC 0.677 0 Anodyne ref CCAARN O=C(OC[C@@H]1CO1)[C@H]1CCCC[C@H]1C(=O)OC[C@@H]1CO1 CC(=O)OC[C@H]1O[C@@H](OC(C)=O)C[C@@H]1OC(C)=O ZINC000004984255 04/90/27/170049027 QAGMBTAACMQRSS-HBNTYKKESA-N 0 260.242 CC 0.159 0 Anodyne ref CCAARN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)C[C@@H]1OC(C)=O CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 ZINC000005140992 07/04/82/170070482 UFBUCKLNZUNJHS-JTQLQIEISA-N -2 280.28 CC 0.776 0 Anodyne ref CCABRL CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 in-vivo C=C(C)C(=O)OCCO[P@@](=O)(O)OCC[N+](C)(C)C ZINC000005158206 76/26/24/388762624 ZSZRUEAFVQITHH-UHFFFAOYSA-O 0 296.28 CC 0.945 1 Mild mid CCEAMN C=C(C)C(=O)OCCO[P@](=O)([O-])OCC[N+](C)(C)C C=C(C)C(=O)OCCO[P@@](=O)(O)OCC[N+](C)(C)C ZINC000005158206 76/26/17/388762617 ZSZRUEAFVQITHH-UHFFFAOYSA-O 0 296.28 CC 0.945 0 Mild ref CCEARN C=C(C)C(=O)OCCO[P@@](=O)([O-])OCC[N+](C)(C)C O=C(OC[C@@H]1CO1)[C@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CO1 ZINC000005188089 07/49/57/170074957 KTPIWUHKYIJBCR-FIQHERPVSA-N 0 282.292 CC 0.453 0 Anodyne ref CCAARN O=C(OC[C@@H]1CO1)[C@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CO1 O=C(OC[C@@H]1CO1)[C@@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CO1 ZINC000005188099 07/50/49/170075049 KTPIWUHKYIJBCR-NNYUYHANSA-N 0 282.292 CC 0.453 0 Anodyne ref CCAARN O=C(OC[C@@H]1CO1)[C@@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CO1 OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1 ZINC000006092762 17/54/88/170175488 HUEOBFHUKGPCHO-UHFFFAOYSA-N 0 288.286 CC 0.597 0 Anodyne ref CCAARN OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1 O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 ZINC000006093527 17/56/95/170175695 DECBQELQORZLLP-UAIOPKHMSA-N -1 264.197 CC 0.739 3 Mild high CCEAHM O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1 in-man O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 ZINC000006093527 17/56/93/170175693 DECBQELQORZLLP-UAIOPKHMSA-N 0 264.197 CC 0.739 0 Mild ref CCEARN O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 in-man Nc1nc(I)c2nc[nH]c2n1 ZINC000006886310 36/93/38/295369338 CQYPNVKLVHHOSJ-UHFFFAOYSA-N 0 261.026 CC 0.54 1 Anodyne mid CCAAMN Nc1nc(I)c2nc[nH]c2n1 Nc1nc(I)c2nc[nH]c2n1 ZINC000006886310 36/93/26/295369326 CQYPNVKLVHHOSJ-UHFFFAOYSA-N 0 261.026 CC 0.54 0 Anodyne ref CCAARN Nc1nc(I)c2[nH]cnc2n1 CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1 ZINC000011919312 77/69/24/388776924 KEJGAYKWRDILTF-HOTMZDKISA-N 0 260.286 CC 0.375 0 Anodyne ref CCAARN CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1 COC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1 ZINC000012648793 78/75/25/388787525 XWBFIPVPQLAHMA-UHFFFAOYSA-N 1 258.318 CC 0.806 0 Anodyne ref CCAARO COC(=O)C1(NC(=O)OC(C)(C)C)CC[NH2+]CC1 O=c1[nH]cc([N+](=O)[O-])cc1I ZINC000012957427 52/56/51/296525651 DPHDSYLWPVMRTM-UHFFFAOYSA-N 0 265.994 CC 0.888 1 Bother mid CCBAMN O=c1[nH]cc([N+](=O)[O-])cc1I O=c1[nH]cc([N+](=O)[O-])cc1I ZINC000012957427 52/56/48/296525648 DPHDSYLWPVMRTM-UHFFFAOYSA-N -1 265.994 CC 0.888 0 Bother ref CCBARM O=c1[n-]cc([N+](=O)[O-])cc1I Nc1nc(N)c2nc(CBr)cnc2n1 ZINC000013283609 21/37/90/560213790 MJRBZALCJHZGKR-UHFFFAOYSA-N 0 255.079 CC 0.479 0 Reactive ref CCGARN Nc1nc(N)c2nc(CBr)cnc2n1 in-vitro COc1ccc2c(c1)CC[C@@](O)(S(=O)(=O)O)C2 ZINC000015021204 26/02/18/295260218 PCCWBYPCDQSIJI-LLVKDONJSA-N -1 258.295 CC 0.76 0 Anodyne ref CCAARM COc1ccc2c(c1)CC[C@@](O)(S(=O)(=O)[O-])C2 CCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1N ZINC000016123605 04/38/74/348043874 BBWJVKZAKHIKRQ-UHFFFAOYSA-N 0 273.31 CC 0.858 0 Anodyne ref CCAARN CCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1N N#CCC(Br)(Br)C(N)=O ZINC000016696667 04/97/13/348049713 MLQBZPKXXHILCJ-UHFFFAOYSA-N 0 255.897 CC 0.871 0 Mild ref CCEBRN N#CCC(Br)(Br)C(N)=O CCOC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1 ZINC000016697910 71/00/60/170710060 NFRFKIUDOXVXNV-LBPRGKRZSA-N 0 263.293 CC 0.977 0 Anodyne ref CCABRN CCOC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1 O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccn1 ZINC000016698311 04/99/27/348049927 DWYZPDHMMZGQAP-NSHDSACASA-N -1 271.276 CC 0.902 0 Anodyne ref CCAARM O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])c1cnccn1 in-vitro CC(=O)OC[C@H]1O[C@H](OC(C)=O)C[C@@H]1OC(C)=O ZINC000016953824 05/07/83/348050783 QAGMBTAACMQRSS-AXFHLTTASA-N 0 260.242 CC 0.159 0 Anodyne ref CCAARN CC(=O)OC[C@H]1O[C@H](OC(C)=O)C[C@@H]1OC(C)=O O=C(/N=N/C(=O)N1CCOCC1)N1CCOCC1 ZINC000017139884 05/25/73/348052573 CHAMTJKQPOMXTI-VAWYXSNFSA-N 0 256.262 CC 0.343 0 Clean ref CCCARN O=C(/N=N/C(=O)N1CCOCC1)N1CCOCC1 COC(=O)C1=C(O)c2sccc2S(=O)(=O)N1 ZINC000019702463 92/67/47/290926747 QHDGDSKIUCBIGS-UHFFFAOYSA-N -2 261.28 CC 0.44 1 Anodyne mid CCAAML COC(=O)C1=C([O-])c2sccc2S(=O)(=O)[N-]1 COC(=O)C1=C(O)c2sccc2S(=O)(=O)N1 ZINC000019702463 92/67/35/290926735 QHDGDSKIUCBIGS-UHFFFAOYSA-N -1 261.28 CC 0.44 0 Anodyne ref CCAARM COC(=O)C1=C([O-])c2sccc2S(=O)(=O)N1 CC(C)(C)OC(=O)NC1CCN(S(C)(=O)=O)CC1 ZINC000019894174 07/29/10/348072910 BVSNHVUSSUREGZ-UHFFFAOYSA-N 0 278.374 CC 0.935 0 Anodyne ref CCAARN CC(C)(C)OC(=O)NC1CCN(S(C)(=O)=O)CC1 O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2)c1 ZINC000021301526 30/13/55/171301355 ZLBHUAPMWZWODX-UWVGGRQHSA-N 0 266.322 CC 0.984 0 Mild ref CCEARN O=C([O-])c1cccc(NC(=O)[C@@H]2C[C@H](S)C[NH2+]2)c1 CCOC(=O)C(F)(F)[C@H](O)[C@H]1COC(C)(C)O1 ZINC000021992777 34/65/95/171346595 OUFRYOWGFSOSEY-RNFRBKRXSA-N 0 254.229 CC 0.697 0 Anodyne ref CCAARN CCOC(=O)C(F)(F)[C@H](O)[C@H]1COC(C)(C)O1 CCOC(=O)C(F)(F)[C@@H](O)[C@H]1COC(C)(C)O1 ZINC000021992780 34/65/30/171346530 OUFRYOWGFSOSEY-RQJHMYQMSA-N 0 254.229 CC 0.697 0 Anodyne ref CCAARN CCOC(=O)C(F)(F)[C@@H](O)[C@H]1COC(C)(C)O1 in-vitro COC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)C(C)=O ZINC000022002264 34/81/63/171348163 IFVZJAWLFZULFV-NSHDSACASA-N 0 275.26 CC 0.661 0 Anodyne ref CCABRN COC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)C(C)=O COC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)C(C)=O ZINC000022002267 34/80/70/171348070 IFVZJAWLFZULFV-LLVKDONJSA-N 0 275.26 CC 0.661 0 Anodyne ref CCABRN COC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)C(C)=O NNc1ccc(CS(=O)(=O)N2CCCC2)cc1 ZINC000022009214 34/86/63/171348663 URINEQNRIFSXKT-UHFFFAOYSA-N 0 255.343 CC 0.898 0 Anodyne ref CCAARN NNc1ccc(CS(=O)(=O)N2CCCC2)cc1 in-vitro COC(=O)C(Oc1ccccc1OC)C(=O)OC ZINC000022058103 35/12/68/171351268 SBUXKADXTZOBJV-UHFFFAOYSA-N 0 254.238 CC 0.789 0 Anodyne ref CCAARN COC(=O)C(Oc1ccccc1OC)C(=O)OC CCOC(=O)c1cc(O)n([C@@H]2CCCS2(=O)=O)n1 ZINC000022116363 35/35/15/171353515 GCWYWFDOAOCMSZ-VIFPVBQESA-N -1 274.298 CC 0.473 0 Anodyne ref CCABRM CCOC(=O)c1cc(=O)n([C@@H]2CCCS2(=O)=O)[n-]1 CCOC(=O)c1cc(O)n([C@H]2CCCS2(=O)=O)n1 ZINC000022116367 35/34/62/171353462 GCWYWFDOAOCMSZ-SECBINFHSA-N -1 274.298 CC 0.473 0 Anodyne ref CCABRM CCOC(=O)c1cc(=O)n([C@H]2CCCS2(=O)=O)[n-]1 O=c1oc(=O)c2ccc3c(=O)oc(=O)c4ccc1c2c43 ZINC000022347605 22/76/65/285227665 YTVNOVQHSGMMOV-UHFFFAOYSA-N 0 268.18 CC 0.649 0 Bother ref CCBARN O=c1oc(=O)c2ccc3c(=O)oc(=O)c4ccc1c2c43 COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O ZINC000026898608 09/89/49/284098949 HBWUTYLVFYVXML-MRVPVSSYSA-N 0 257.286 CC 0.985 0 Anodyne ref CCAARN COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O ZINC000026898611 39/26/80/284392680 HBWUTYLVFYVXML-QMMMGPOBSA-N 0 257.286 CC 0.985 0 Anodyne ref CCAARN COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O O=C1CC[C@@H](N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(=O)N1 ZINC000028530199 82/59/46/388825946 JKPJLYIGKKDZDT-SNVBAGLBSA-N 0 289.247 CC 0.356 0 Bother ref CCBARN O=C1CC[C@@H](N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(=O)N1 O=C1CC[C@H](N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(=O)N1 ZINC000028530201 82/61/12/388826112 JKPJLYIGKKDZDT-JTQLQIEISA-N 0 289.247 CC 0.356 0 Bother ref CCBARN O=C1CC[C@H](N2Cc3c(cccc3[N+](=O)[O-])C2=O)C(=O)N1 COC[C@H](NC(C)=O)C(=O)NCc1ccccc1 ZINC000029562604 60/38/11/171603811 VPPJLAIAVCUEMN-LBPRGKRZSA-N 0 250.298 CC 0.454 0 Anodyne ref CCAARN COC[C@H](NC(C)=O)C(=O)NCc1ccccc1 in-vitro CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](F)[C@@H]1OC(C)=O ZINC000033358927 78/56/81/171785681 RUHDSMRRCLJPJM-YTWAJWBKSA-N 0 278.232 CC 0.107 0 Anodyne ref CCABRN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](F)[C@@H]1OC(C)=O CCOC(=O)C(F)(F)[C@H](O)[C@@H]1COC(C)(C)O1 ZINC000034067864 14/91/59/348149159 OUFRYOWGFSOSEY-NKWVEPMBSA-N 0 254.229 CC 0.697 0 Anodyne ref CCAARN CCOC(=O)C(F)(F)[C@H](O)[C@@H]1COC(C)(C)O1 CCOC(=O)C(F)(F)[C@@H](O)[C@@H]1COC(C)(C)O1 ZINC000034067865 14/88/97/348148897 OUFRYOWGFSOSEY-BQBZGAKWSA-N 0 254.229 CC 0.697 0 Anodyne ref CCAARN CCOC(=O)C(F)(F)[C@@H](O)[C@@H]1COC(C)(C)O1 NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 ZINC000034874836 78/53/83/134785383 DEXXSYVEWAYIGZ-LBPRGKRZSA-N 0 291.307 CC 0.334 3 Anodyne high CCAAHN NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 in-vitro