COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000000000181 54/03/74/462540374 INYYVPJSBIVGPH-WTOJCKNJSA-N 0 329.396 EE 2.018 3 Mild high EEEBHN COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O in-vitro biogenic COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000000000181 54/03/73/462540373 INYYVPJSBIVGPH-WTOJCKNJSA-N 1 329.396 EE 2.018 1 Mild mid EEEBMO COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N@H+]3C)CC1=O in-vitro biogenic COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000000000181 54/03/71/462540371 INYYVPJSBIVGPH-WTOJCKNJSA-N 1 329.396 EE 2.018 0 Mild ref EEEBRO COC1=C[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N@@H+]3C)CC1=O in-vitro biogenic O=C(O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12 ZINC000000034410 54/02/25/462540225 VUAJTZUMXHXMEC-UHFFFAOYSA-N -1 335.366 EE 2.19 2 Clean low EECALM O=C([O-])c1ccccc1NS(=O)(=O)c1cccc2nsnc12 O=C(O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12 ZINC000000034410 54/02/19/462540219 VUAJTZUMXHXMEC-UHFFFAOYSA-N -2 335.366 EE 2.19 0 Clean ref EECARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc12 O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1 ZINC000000084728 54/19/09/462541909 RAXRAURQKQCJIS-UHFFFAOYSA-N -1 335.366 EE 2.19 2 Clean low EECALM O=C([O-])c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1 O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1 ZINC000000084728 54/19/05/462541905 RAXRAURQKQCJIS-UHFFFAOYSA-N -2 335.366 EE 2.19 0 Clean ref EECARL O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc3nsnc23)c1 CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000000105309 54/24/80/462542480 VSJKWCGYPAHWDS-FQEVSTJZSA-N 0 348.358 EE 2.08 0 Anodyne ref EEAARN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 biogenic in-vivo O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 ZINC000000119434 54/31/73/462543173 QMGVPVSNSZLJIA-FVWCLLPLSA-N 1 334.419 EE 2.093 1 Anodyne mid EEAAMO O=C1C[C@@H]2OCC=C3C[N@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 world biogenic O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 ZINC000000119434 54/31/66/462543166 QMGVPVSNSZLJIA-FVWCLLPLSA-N 1 334.419 EE 2.093 0 Anodyne ref EEAARO O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46 world biogenic O=C(O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000000166144 54/58/59/462545859 RCGHLRLGTZRRKK-ZDUSSCGKSA-N -1 325.773 EE 2.444 0 Anodyne ref EEAARM O=C([O-])[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1 ZINC000000253114 50/49/05/209504905 VAHNPPHUNSPFKI-INIZCTEOSA-N -1 344.392 EE 2.142 0 Anodyne ref EEAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1 COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2 ZINC000000488851 56/71/82/462567182 TVECFPSQVODOOV-CQSZACIVSA-N 0 342.351 EE 2.321 0 Anodyne ref EEAARN COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000001280591 27/76/89/295277689 INYYVPJSBIVGPH-QHRIQVFBSA-N 0 329.396 EE 2.018 3 Mild high EEEAHN COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O in-vitro biogenic COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000001280591 27/76/88/295277688 INYYVPJSBIVGPH-QHRIQVFBSA-N 1 329.396 EE 2.018 1 Mild mid EEEAMO COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N@H+]3C)CC1=O in-vitro biogenic COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000001280591 27/76/86/295277686 INYYVPJSBIVGPH-QHRIQVFBSA-N 1 329.396 EE 2.018 0 Mild ref EEEARO COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N@@H+]3C)CC1=O in-vitro biogenic CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)O)CC1 ZINC000002083413 58/93/99/462589399 FMUHXOODFSGABP-CYBMUJFWSA-N -1 342.436 EE 2.249 0 Anodyne ref EEAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)[O-])CC1 O=C(O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000002126763 82/27/60/209822760 XZQNJJITEYYWAI-SOFYXZRVSA-N -1 340.287 EE 2.495 0 Mild ref EEEARM O=C([O-])COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O CCOC(=O)N[C@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC ZINC000002227546 59/11/66/462591166 UNLPDTCAFWCZER-CQSZACIVSA-N 0 337.372 EE 2.216 0 Anodyne ref EEAARN CCOC(=O)N[C@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC CCOC(=O)N[C@@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC ZINC000002227547 59/18/14/462591814 UNLPDTCAFWCZER-AWEZNQCLSA-N 0 337.372 EE 2.216 0 Anodyne ref EEAARN CCOC(=O)N[C@@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1 ZINC000002448200 59/36/16/462593616 SPQAFBOVQYMRQV-SCZZXKLOSA-N 0 344.437 EE 2.259 0 Anodyne ref EEAARN CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1 O=C(CC(=O)Nc1ccc(C(=O)O)cc1)Nc1ccc(C(=O)O)cc1 ZINC000003881508 08/33/03/210083303 NPCIOPZZQQSOPU-UHFFFAOYSA-N -2 342.307 EE 2.05 0 Anodyne ref EEAARL O=C(CC(=O)Nc1ccc(C(=O)[O-])cc1)Nc1ccc(C(=O)[O-])cc1 in-vitro COC(=O)CCC/C=C1\SC[C@@H](NC(=O)c2ccccc2)[C@@H]1O ZINC000003881644 08/36/13/210083613 VTJYJQFKNLLGNV-ZENWKWHOSA-N 0 335.425 EE 2.12 0 Anodyne ref EEAARN COC(=O)CCC/C=C1\SC[C@@H](NC(=O)c2ccccc2)[C@@H]1O C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1 ZINC000003881889 62/53/61/462625361 GHIGRDADUISATB-RUEZSYAVSA-N -1 329.396 EE 2.156 0 Mild ref EEEARM C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)CC1 C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)CC1 ZINC000003881890 78/99/58/277789958 GHIGRDADUISATB-DINLJIAVSA-N -1 329.396 EE 2.156 0 Mild ref EEEARM C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)CC1 C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)CC1 ZINC000003881891 79/00/06/277790006 GHIGRDADUISATB-MZZPOWALSA-N -1 329.396 EE 2.156 0 Mild ref EEEARM C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)CC1 C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CC1 ZINC000003881892 78/99/51/277789951 GHIGRDADUISATB-GMKVZWAMSA-N -1 329.396 EE 2.156 0 Mild ref EEEARM C=C(C)[C@@H]1CC=C(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)CC1 CCOC(=O)C1=C(C)N=C(SCC(=O)O)N[C@@H]1c1ccccc1 ZINC000003882190 62/46/30/462624630 PIXSYPRIZYBGET-CQSZACIVSA-N -1 334.397 EE 2.342 3 Anodyne high EEAAHM CCOC(=O)C1=C(C)NC(SCC(=O)[O-])=N[C@@H]1c1ccccc1 CCOC(=O)C1=C(C)N=C(SCC(=O)O)N[C@@H]1c1ccccc1 ZINC000003882190 62/46/29/462624629 PIXSYPRIZYBGET-CQSZACIVSA-N -1 334.397 EE 2.342 1 Anodyne mid EEAAMM C=C1N=C(SCC(=O)[O-])N[C@H](c2ccccc2)C1C(=O)OCC CCOC(=O)C1=C(C)N=C(SCC(=O)O)N[C@@H]1c1ccccc1 ZINC000003882190 62/46/18/462624618 PIXSYPRIZYBGET-CQSZACIVSA-N -1 334.397 EE 2.342 0 Anodyne ref EEAARM C=C1[NH+]=C(SCC(=O)[O-])N[C@H](c2ccccc2)C1C(=O)OCC CCOC(=O)C1=C(C)N=C(SCC(=O)O)N[C@H]1c1ccccc1 ZINC000003882191 27/40/18/276274018 PIXSYPRIZYBGET-AWEZNQCLSA-N -1 334.397 EE 2.342 3 Anodyne high EEAAHM CCOC(=O)C1=C(C)NC(SCC(=O)[O-])=N[C@H]1c1ccccc1 CCOC(=O)C1=C(C)N=C(SCC(=O)O)N[C@H]1c1ccccc1 ZINC000003882191 27/40/17/276274017 PIXSYPRIZYBGET-AWEZNQCLSA-N -1 334.397 EE 2.342 1 Anodyne mid EEAAMM C=C1N=C(SCC(=O)[O-])N[C@@H](c2ccccc2)C1C(=O)OCC CCOC(=O)C1=C(C)N=C(SCC(=O)O)N[C@H]1c1ccccc1 ZINC000003882191 27/40/16/276274016 PIXSYPRIZYBGET-AWEZNQCLSA-N 0 334.397 EE 2.342 0 Anodyne ref EEAARN C=C1[NH+]=C(SCC(=O)[O-])N[C@@H](c2ccccc2)C1C(=O)OCC COc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1OC ZINC000005175343 64/83/49/462648349 RYRVCMJKKDICIO-UHFFFAOYSA-N -1 327.292 EE 2.203 0 Clean ref EECARM COc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1OC O=S1(=O)C[C@@H]2[C@H](C1)N=C(S)N2c1cccc(Cl)c1Cl ZINC000006719265 69/97/55/462699755 PPZWBPSMPZTHKB-IONNQARKSA-N 0 337.253 EE 2.265 0 Anodyne ref EEAARN O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(Cl)c1Cl O=S1(=O)C[C@@H]2N=C(S)N(c3cccc(Cl)c3Cl)[C@H]2C1 ZINC000006719266 79/61/52/304796152 PPZWBPSMPZTHKB-CBAPKCEASA-N 0 337.253 EE 2.265 0 Anodyne ref EEAARN O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(Cl)c3Cl)[C@H]2C1 O=S1(=O)C[C@H]2N=C(S)N(c3cccc(Cl)c3Cl)[C@@H]2C1 ZINC000006719267 69/95/87/462699587 PPZWBPSMPZTHKB-VXNVDRBHSA-N 0 337.253 EE 2.265 0 Anodyne ref EEAARN O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Cl)c3Cl)[C@@H]2C1 O=C(O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000007952087 21/91/04/304219104 UVLZCTQEODWKPJ-LLVKDONJSA-N -1 340.788 EE 2.261 0 Anodyne ref EEAARM O=C([O-])c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 O=C(O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000007952089 21/90/66/304219066 UVLZCTQEODWKPJ-NSHDSACASA-N -1 340.788 EE 2.261 0 Anodyne ref EEAARM O=C([O-])c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 O=C(O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000008733388 79/29/43/462792943 VYKNVTMKXLMFLJ-UHFFFAOYSA-N -1 332.79 EE 2.224 2 Anodyne low EEAALM O=C([O-])Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 O=C(O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000008733388 79/29/34/462792934 VYKNVTMKXLMFLJ-UHFFFAOYSA-N -2 332.79 EE 2.224 0 Anodyne ref EEAARL O=C([O-])Cc1csc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1 COc1ccc(S(=O)(=O)NCC2(CC(=O)O)CCCCC2)cc1 ZINC000008991803 76/54/80/201765480 LKPGVKUBDYVBHL-UHFFFAOYSA-N -1 341.429 EE 2.399 0 Anodyne ref EEAARM COc1ccc(S(=O)(=O)NCC2(CC(=O)[O-])CCCCC2)cc1 COC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009421769 08/05/74/211080574 CXZSFYOFIWMFEA-UHFFFAOYSA-N 0 346.817 EE 2.313 2 Anodyne low EEAALN COC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 COC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009421769 08/05/70/211080570 CXZSFYOFIWMFEA-UHFFFAOYSA-N -1 346.817 EE 2.313 0 Anodyne ref EEAARM COC(=O)Cc1csc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1 CN(C)CCCNC(=O)c1ccccc1NC(=O)c1cccnc1 ZINC000010312833 16/30/68/211163068 CECKYKZLPMSTRK-UHFFFAOYSA-N 1 326.4 EE 2.015 0 Anodyne ref EEAARO C[NH+](C)CCCNC(=O)c1ccccc1NC(=O)c1cccnc1 CCn1c(Cl)c(C=O)s/c1=N\S(=O)(=O)c1ccccc1 ZINC000012604658 85/92/82/462859282 ROQKRUGZHJUJIL-OWBHPGMISA-N 0 330.818 EE 2.325 0 Anodyne ref EEAARN CCn1c(Cl)c(C=O)s/c1=N\S(=O)(=O)c1ccccc1 CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1 ZINC000013513249 89/39/04/462893904 SPQAFBOVQYMRQV-WPRPVWTQSA-N 0 344.437 EE 2.259 0 Anodyne ref EEAARN CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1 O=C(O)CCC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc2[nH]ccc12 ZINC000019701940 04/46/91/304044691 CKBVXYJEFWFZOL-SFHVURJKSA-N -1 338.367 EE 2.23 1 Anodyne mid EEAAMM O=C([O-])CCC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc2[nH]ccc12 O=C(O)CCC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc2[nH]ccc12 ZINC000019701940 04/46/90/304044690 CKBVXYJEFWFZOL-SFHVURJKSA-N -1 338.367 EE 2.23 0 Anodyne ref EEAARM O=C([O-])CCC(=O)N1CCc2[nH]cnc2[C@@H]1c1cccc2[nH]ccc12 O=C(O)CCC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc2[nH]ccc12 ZINC000019701942 04/46/00/304044600 CKBVXYJEFWFZOL-GOSISDBHSA-N -1 338.367 EE 2.23 1 Anodyne mid EEAAMM O=C([O-])CCC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc2[nH]ccc12 O=C(O)CCC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc2[nH]ccc12 ZINC000019701942 04/45/93/304044593 CKBVXYJEFWFZOL-GOSISDBHSA-N -1 338.367 EE 2.23 0 Anodyne ref EEAARM O=C([O-])CCC(=O)N1CCc2[nH]cnc2[C@H]1c1cccc2[nH]ccc12 Nc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1 ZINC000039357992 23/39/15/213233915 CBTUNGRYSSNAGN-UHFFFAOYSA-N -1 349.393 EE 2.378 1 Anodyne mid EEAAMM Nc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)[O-])cc3s2)cc1 Nc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)O)cc3s2)cc1 ZINC000039357992 23/39/10/213233910 CBTUNGRYSSNAGN-UHFFFAOYSA-N -1 349.393 EE 2.378 0 Anodyne ref EEAARM Nc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)[O-])cc3s2)cc1 COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(N)c1 ZINC000055561880 19/61/47/132196147 WDOBFCZFZLAWFC-UHFFFAOYSA-N 0 325.412 EE 2.378 1 Anodyne mid EEAAMN COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(N)c1 COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(N)c1 ZINC000055561880 19/61/44/132196144 WDOBFCZFZLAWFC-UHFFFAOYSA-N 1 325.412 EE 2.378 0 Anodyne ref EEAARO COC(=O)c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(N)c1 COC(=O)CCc1c(C)nc2c(-c3ccccc3)c(=O)[nH]n2c1C ZINC000072323979 15/13/13/216151313 AMGUDHLITUYRHZ-UHFFFAOYSA-N -1 325.368 EE 2.412 1 Anodyne mid EEAAMM COC(=O)CCc1c(C)nc2c(-c3ccccc3)c(=O)[n-]n2c1C COC(=O)CCc1c(C)nc2c(-c3ccccc3)c(=O)[nH]n2c1C ZINC000072323979 15/13/11/216151311 AMGUDHLITUYRHZ-UHFFFAOYSA-N 0 325.368 EE 2.412 0 Anodyne ref EEAARN COC(=O)CCc1c(C)nc2c(-c3ccccc3)c(=O)[nH]n2c1C O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@H]13)O2 ZINC000100745375 16/02/98/304160298 LAAHNNVDJMNWOR-MCYUEQNJSA-N -1 339.269 EE 2.076 0 Anodyne ref EEABRM O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(c4cccc(C(F)(F)F)c4)C(=O)[C@H]13)O2