Clc1cccc2ncccc12 ZINC000000035015 02/57/73/169025773 HJSRGOVAIOPERP-UHFFFAOYSA-N 0 163.607 AF 2.888 0 Anodyne ref AFAARN Clc1cccc2ncccc12 in-vitro Cc1c(Cl)cc(N)c(O)c1Cl ZINC000000056851 92/48/82/342924882 QDOGSLSGLUTSQL-UHFFFAOYSA-N -1 192.045 AF 2.59 3 Anodyne high AFAAHM Cc1c(Cl)cc(N)c([O-])c1Cl Cc1c(Cl)cc(N)c(O)c1Cl ZINC000000056851 92/48/79/342924879 QDOGSLSGLUTSQL-UHFFFAOYSA-N -1 192.045 AF 2.59 0 Anodyne ref AFAARM Cc1c(Cl)cc(N)c(O)c1Cl Cc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000000061041 92/53/01/342925301 YAQKYKGFPQPPQE-UHFFFAOYSA-N 0 194.215 AF 2.513 0 Bother ref AFBARN Cc1nc2ccc([N+](=O)[O-])cc2s1 O=C(O)C1(c2ccccc2)CCCC1 ZINC000000062072 92/55/72/342925572 RHPCYZLXNNRRMB-UHFFFAOYSA-N -1 190.242 AF 2.583 0 Anodyne ref AFAARM O=C([O-])C1(c2ccccc2)CCCC1 O=C(O)c1ccc(F)c2ccccc12 ZINC000000062673 35/73/94/169357394 DEWIOKQDRWFLFW-UHFFFAOYSA-N -1 190.173 AF 2.677 0 Anodyne ref AFAARM O=C([O-])c1ccc(F)c2ccccc12 c1cnc2ccc3ncccc3c2c1 ZINC000000065182 92/55/96/342925596 DATYUTWESAKQQM-UHFFFAOYSA-N 0 180.21 AF 2.783 0 Bother ref AFBARN c1cnc2ccc3ncccc3c2c1 in-vitro FC(F)(F)c1nc2ccccc2[nH]1 ZINC000000073738 92/58/73/342925873 MXFMPTXDHSDMTI-UHFFFAOYSA-N 0 186.136 AF 2.582 0 Anodyne ref AFAARN FC(F)(F)c1nc2ccccc2[nH]1 in-vitro c1ccc(-c2cccs2)nc1 ZINC000000105143 27/08/37/351270837 QLPKTAFPRRIFQX-UHFFFAOYSA-N 0 161.229 AF 2.81 0 Anodyne ref AFAARN c1ccc(-c2cccs2)nc1 O=C(O)c1cc2sccc2s1 ZINC000000107891 35/74/57/169357457 GVZXSZWCZGKLRS-UHFFFAOYSA-N -1 184.241 AF 2.661 0 Anodyne ref AFAARM O=C([O-])c1cc2sccc2s1 in-vitro COc1ccc(C=O)c2ccccc12 ZINC000000119253 24/76/46/168247646 MVXMNHYVCLMLDD-UHFFFAOYSA-N 0 186.21 AF 2.661 0 Anodyne ref AFAARN COc1ccc(C=O)c2ccccc12 O=C(O)/C=C/c1ccc2ccccc2c1 ZINC000000153595 33/41/80/169334180 KWGPBDBAAXYWOJ-SOFGYWHQSA-N -1 198.221 AF 2.938 0 Anodyne ref AFAARM O=C([O-])/C=C/c1ccc2ccccc2c1 Cc1ccc(OC(F)(F)F)cc1 ZINC000000153623 92/86/61/342928661 JUXFXYQUXNXVAA-UHFFFAOYSA-N 0 176.137 AF 2.894 0 Anodyne ref AFAARN Cc1ccc(OC(F)(F)F)cc1 COc1cccc2cc(C(C)=O)oc12 ZINC000000156175 27/61/98/168276198 MUUMFANQVPWPFY-UHFFFAOYSA-N 0 190.198 AF 2.644 0 Anodyne ref AFAARN COc1cccc2cc(C(C)=O)oc12 Clc1ccc2[nH]ccc2c1 ZINC000000157082 02/37/86/169023786 MYTGFBZJLDLWQG-UHFFFAOYSA-N 0 151.596 AF 2.821 0 Anodyne ref AFAARN Clc1ccc2[nH]ccc2c1 in-vitro Cc1nc(-c2cccc(N)c2)cs1 ZINC000000158916 92/97/00/342929700 CPHZPWZSSBCSAH-UHFFFAOYSA-N 0 190.271 AF 2.701 0 Anodyne ref AFAARN Cc1nc(-c2cccc(N)c2)cs1 in-vitro COc1ccc2cccc(OC)c2c1 ZINC000000159511 26/51/17/168265117 SNJIXGITYNNHDO-UHFFFAOYSA-N 0 188.226 AF 2.857 0 Anodyne ref AFAARN COc1ccc2cccc(OC)c2c1 CC(C)c1ccc([N+](=O)[O-])cc1 ZINC000000160549 63/45/46/166634546 JXMYUMNAEKRMIP-UHFFFAOYSA-N 0 165.192 AF 2.718 0 Bother ref AFBARN CC(C)c1ccc([N+](=O)[O-])cc1 O=C(c1ccccc1)c1cccs1 ZINC000000160637 36/42/33/169364233 DWYFUJJWTRPARQ-UHFFFAOYSA-N 0 188.251 AF 2.979 0 Anodyne ref AFAARN O=C(c1ccccc1)c1cccs1 N#CC(C#N)=Cc1ccccc1Cl ZINC000000160747 17/75/55/560177555 JJNZXLAFIPKXIG-UHFFFAOYSA-N 0 188.617 AF 2.771 0 Reactive ref AFGARN N#CC(C#N)=Cc1ccccc1Cl in-vitro CCCC(=O)c1ccc(OC)cc1 ZINC000000163628 83/52/60/166835260 JLCDSZXBELPBRD-UHFFFAOYSA-N 0 178.231 AF 2.678 0 Anodyne ref AFAARN CCCC(=O)c1ccc(OC)cc1 CC(=O)c1c(O)ccc2ccccc12 ZINC000000164887 31/67/44/166316744 VUIOUIWZVKVFCI-UHFFFAOYSA-N -1 186.21 AF 2.748 3 Anodyne high AFAAHM CC(=O)c1c([O-])ccc2ccccc12 CC(=O)c1c(O)ccc2ccccc12 ZINC000000164887 31/67/42/166316742 VUIOUIWZVKVFCI-UHFFFAOYSA-N 0 186.21 AF 2.748 0 Anodyne ref AFAARN CC(=O)c1c(O)ccc2ccccc12 O=C1CCC(C2CCC(=O)CC2)CC1 ZINC000000225803 36/92/55/169369255 OQIDYCVWAFZRTR-UHFFFAOYSA-N 0 194.274 AF 2.505 0 Anodyne ref AFAARN O=C1CCC(C2CCC(=O)CC2)CC1 Nc1ccc(-c2ccc(N)cc2)cc1 ZINC000000265747 29/05/81/169290581 HFACYLZERDEVSX-UHFFFAOYSA-N 0 184.242 AF 2.518 0 Anodyne ref AFAARN Nc1ccc(-c2ccc(N)cc2)cc1 in-man biogenic Cc1ccc(C=O)cc1Br ZINC000000330111 93/32/25/342933225 WTXXUAHMTVAQHW-UHFFFAOYSA-N 0 199.047 AF 2.57 0 Anodyne ref AFAARN Cc1ccc(C=O)cc1Br Cc1nc2ccccc2nc1Cl ZINC000000331724 93/36/61/342933661 PXDLUYLWPJMGJA-UHFFFAOYSA-N 0 178.622 AF 2.592 0 Anodyne ref AFAARN Cc1nc2ccccc2nc1Cl c1ccc(Oc2ccncc2)cc1 ZINC000000331983 47/64/21/169476421 OATKXQIGHQXTDO-UHFFFAOYSA-N 1 171.199 AF 2.874 2 Anodyne low AFAALO c1ccc(Oc2cc[nH+]cc2)cc1 c1ccc(Oc2ccncc2)cc1 ZINC000000331983 47/64/19/169476419 OATKXQIGHQXTDO-UHFFFAOYSA-N 0 171.199 AF 2.874 0 Anodyne ref AFAARN c1ccc(Oc2ccncc2)cc1 Cc1nc(Cl)c2ccsc2n1 ZINC000000332985 93/37/06/342933706 VYUDXHRVZLZWMP-UHFFFAOYSA-N 0 184.651 AF 2.653 0 Anodyne ref AFAARN Cc1nc(Cl)c2ccsc2n1 Cc1c(C(=O)O)sc2ccccc12 ZINC000000338997 93/43/71/342934371 YVKLUKXESFJRCE-UHFFFAOYSA-N -1 192.239 AF 2.908 0 Anodyne ref AFAARM Cc1c(C(=O)[O-])sc2ccccc12 COc1cccc2c(OC)cccc12 ZINC000000348798 27/44/20/168274420 ANCSPRJFGGDREM-UHFFFAOYSA-N 0 188.226 AF 2.857 0 Anodyne ref AFAARN COc1cccc2c(OC)cccc12 NN(c1ccccc1)c1ccccc1 ZINC000000388098 23/20/63/169232063 YHYKLKNNBYLTQY-UHFFFAOYSA-N 0 184.242 AF 2.698 0 Anodyne ref AFAARN NN(c1ccccc1)c1ccccc1 CCOP(OCC)c1ccccc1 ZINC000000388298 39/99/15/167399915 RVDJLKVICMLVJQ-UHFFFAOYSA-N 0 198.202 AF 2.697 0 Anodyne ref AFAARN CCOP(OCC)c1ccccc1 COc1ccc2ccc(O)cc2c1 ZINC000000389780 26/49/08/168264908 UNFNRIIETORURP-UHFFFAOYSA-N 0 174.199 AF 2.554 0 Anodyne ref AFAARN COc1ccc2ccc(O)cc2c1 COc1ccc2cc(O)ccc2c1 ZINC000000391185 26/51/24/168265124 WWPKRXOOVICNJY-UHFFFAOYSA-N 0 174.199 AF 2.554 0 Anodyne ref AFAARN COc1ccc2cc(O)ccc2c1 CC(C)OC(OC(C)C)OC(C)C ZINC000000391828 93/67/97/342936797 FPIVAWNGRDHRSQ-UHFFFAOYSA-N 0 190.283 AF 2.545 0 Anodyne ref AFAARN CC(C)OC(OC(C)C)OC(C)C Oc1ccc(O)c(-c2ccccc2)c1 ZINC000000391871 99/49/35/170994935 XCZKKZXWDBOGPA-UHFFFAOYSA-N 0 186.21 AF 2.765 0 Anodyne ref AFAARN Oc1ccc(O)c(-c2ccccc2)c1 Cc1ccc(S)c(S)c1 ZINC000000391963 93/68/06/342936806 NIAAGQAEVGMHPM-UHFFFAOYSA-N -1 156.275 AF 2.572 1 Anodyne mid AFAAMM Cc1ccc([S-])c(S)c1 in-vitro Cc1ccc(S)c(S)c1 ZINC000000391963 93/68/05/342936805 NIAAGQAEVGMHPM-UHFFFAOYSA-N -1 156.275 AF 2.572 1 Anodyne mid AFAAMM Cc1ccc(S)c([S-])c1 in-vitro Cc1ccc(S)c(S)c1 ZINC000000391963 93/68/04/342936804 NIAAGQAEVGMHPM-UHFFFAOYSA-N -2 156.275 AF 2.572 0 Anodyne ref AFAARL Cc1ccc([S-])c([S-])c1 in-vitro COc1cccc2cccc(OC)c12 ZINC000000392751 27/61/81/168276181 QRPDMEIIZPOYED-UHFFFAOYSA-N 0 188.226 AF 2.857 0 Anodyne ref AFAARN COc1cccc2cccc(OC)c12 Cc1c(Cl)cc(N)cc1Cl ZINC000000393467 93/67/70/342936770 GTEUMCIATAHZFK-UHFFFAOYSA-N 0 176.046 AF 2.884 0 Anodyne ref AFAARN Cc1c(Cl)cc(N)cc1Cl CCOC(=O)[C@@H](CC)c1ccccc1 ZINC000000393897 34/87/31/167348731 CLLUFLLBRNCOLB-NSHDSACASA-N 0 192.258 AF 2.743 0 Anodyne ref AFAARN CCOC(=O)[C@@H](CC)c1ccccc1 CCOC(=O)[C@H](CC)c1ccccc1 ZINC000000393898 35/86/31/167358631 CLLUFLLBRNCOLB-LLVKDONJSA-N 0 192.258 AF 2.743 0 Anodyne ref AFAARN CCOC(=O)[C@H](CC)c1ccccc1 COc1ccc2nccc(Cl)c2c1 ZINC000000393989 26/60/84/168266084 BEOVBLPXVFICSP-UHFFFAOYSA-N 0 193.633 AF 2.897 0 Anodyne ref AFAARN COc1ccc2nccc(Cl)c2c1 C[C@@H](CC(=O)O)CC(C)(C)C ZINC000000394379 33/33/63/168333363 OILUAKBAMVLXGF-ZETCQYMHSA-N -1 158.241 AF 2.533 0 Anodyne ref AFAARM C[C@@H](CC(=O)[O-])CC(C)(C)C C[C@H](CC(=O)O)CC(C)(C)C ZINC000000394380 93/70/79/342937079 OILUAKBAMVLXGF-SSDOTTSWSA-N -1 158.241 AF 2.533 0 Anodyne ref AFAARM C[C@H](CC(=O)[O-])CC(C)(C)C N#C[C@@H](c1ccccc1)c1ccccn1 ZINC000000394671 93/75/14/342937514 CAXNYFPECZCGFK-LBPRGKRZSA-N 0 194.237 AF 2.737 0 Mild ref AFEARN N#C[C@@H](c1ccccc1)c1ccccn1 in-vitro N#CC1(c2ccc(Cl)cc2)CC1 ZINC000000394731 93/75/29/342937529 BVWSEHMDAKSWQW-UHFFFAOYSA-N 0 177.634 AF 2.895 0 Mild ref AFEARN N#CC1(c2ccc(Cl)cc2)CC1 CCCc1nc2ccccc2[nH]1 ZINC000000394878 11/32/21/167113221 FBLJZPQLNMVEMR-UHFFFAOYSA-N 1 160.22 AF 2.515 2 Anodyne low AFAALO CCCc1[nH]c2ccccc2[nH+]1 CCCc1nc2ccccc2[nH]1 ZINC000000394878 11/32/16/167113216 FBLJZPQLNMVEMR-UHFFFAOYSA-N 0 160.22 AF 2.515 0 Anodyne ref AFAARN CCCc1nc2ccccc2[nH]1 OCCc1ccc(Cl)cc1Cl ZINC000000395545 27/83/27/351278327 JIJGKPVJAALUQQ-UHFFFAOYSA-N 0 191.057 AF 2.528 0 Anodyne ref AFAARN OCCc1ccc(Cl)cc1Cl O=c1oc2ccccc2c2ccccc12 ZINC000000401218 32/58/75/534325875 TVKNXKLYVUVOCV-UHFFFAOYSA-N 0 196.205 AF 2.946 0 Bother ref AFBARN O=c1oc2ccccc2c2ccccc12 in-vitro biogenic Cc1ccc(C(=O)O)c2ccccc12 ZINC000000403441 80/07/65/168800765 SIVYRLBDAPKADZ-UHFFFAOYSA-N -1 186.21 AF 2.846 0 Anodyne ref AFAARM Cc1ccc(C(=O)[O-])c2ccccc12 in-vitro CCOC(=O)c1ccccc1Cl ZINC000000403512 37/07/87/167370787 RETLCWPMLJPOTP-UHFFFAOYSA-N 0 184.622 AF 2.517 0 Anodyne ref AFAARN CCOC(=O)c1ccccc1Cl COc1ccc2cc(OC)ccc2c1 ZINC000000404369 26/55/14/168265514 AHKDVDYNDXGFPP-UHFFFAOYSA-N 0 188.226 AF 2.857 0 Anodyne ref AFAARN COc1ccc2cc(OC)ccc2c1 C/C=C/c1ccc(OC)c(OC)c1 ZINC000000404370 06/67/62/166066762 NNWHUJCUHAELCL-SNAWJCMRSA-N 0 178.231 AF 2.737 0 Anodyne ref AFAARN C/C=C/c1ccc(OC)c(OC)c1 in-vitro biogenic Cc1ccc(Cl)c(N)c1Cl ZINC000000407039 93/88/85/342938885 AYVZXDFCFQSWJD-UHFFFAOYSA-N 0 176.046 AF 2.884 0 Anodyne ref AFAARN Cc1ccc(Cl)c(N)c1Cl in-vitro COc1ccc(C)c(Cl)c1 ZINC000000410286 24/55/47/168245547 ZMZVVVASCILFJL-UHFFFAOYSA-N 0 156.612 AF 2.657 0 Anodyne ref AFAARN COc1ccc(C)c(Cl)c1 N#C[C@H](c1ccccc1)c1ccccn1 ZINC000000433462 27/97/40/351279740 CAXNYFPECZCGFK-GFCCVEGCSA-N 0 194.237 AF 2.737 0 Mild ref AFEARN N#C[C@H](c1ccccc1)c1ccccn1 in-vitro Cc1ccc2cccc(C)c2n1 ZINC000000967176 94/22/94/342942294 BELFSAVWJLQIBB-UHFFFAOYSA-N 0 157.216 AF 2.852 0 Anodyne ref AFAARN Cc1ccc2cccc(C)c2n1 O=C1C=C(c2ccccc2)CCC1 ZINC000000967227 94/23/47/342942347 DIELDZAPFMXAHA-UHFFFAOYSA-N 0 172.227 AF 2.823 0 Mild ref AFEARN O=C1C=C(c2ccccc2)CCC1 OCc1ccccc1-c1ccccc1 ZINC000001037177 43/99/72/169439972 VKTQADPEPIVMHK-UHFFFAOYSA-N 0 184.238 AF 2.846 0 Anodyne ref AFAARN OCc1ccccc1-c1ccccc1 C[C@H](O)c1ccc2ccccc2c1 ZINC000001038915 94/32/60/342943260 AXRKCRWZRKETCK-VIFPVBQESA-N 0 172.227 AF 2.893 0 Anodyne ref AFAARN C[C@H](O)c1ccc2ccccc2c1 C[C@@H](O)c1ccc2ccccc2c1 ZINC000001038916 40/10/89/168401089 AXRKCRWZRKETCK-SECBINFHSA-N 0 172.227 AF 2.893 0 Anodyne ref AFAARN C[C@@H](O)c1ccc2ccccc2c1 CC(=O)c1cc(C)sc1C ZINC000001081105 32/04/61/166320461 PUSJAEJRDNPYKM-UHFFFAOYSA-N 0 154.234 AF 2.568 0 Anodyne ref AFAARN CC(=O)c1cc(C)sc1C in-man endogenous CC(O)(c1ccccc1)c1ccccc1 ZINC000001090568 94/35/29/342943529 GIMDPFBLSKQRNP-UHFFFAOYSA-N 0 198.265 AF 2.942 0 Anodyne ref AFAARN CC(O)(c1ccccc1)c1ccccc1 in-vitro OCCC12CC3CC(CC(C3)C1)C2 ZINC000001271108 28/41/31/351284131 ZBIDZPHRNBZTLT-UHFFFAOYSA-N 0 180.291 AF 2.585 0 Anodyne ref AFAARN OCCC12CC3CC(CC(C3)C1)C2 CC(C)(C)c1ccc(O)c(C=O)c1 ZINC000001387078 38/33/79/166383379 ZVCQQLGWGRTXGC-UHFFFAOYSA-N -1 178.231 AF 2.502 3 Anodyne high AFAAHM CC(C)(C)c1ccc([O-])c(C=O)c1 CC(C)(C)c1ccc(O)c(C=O)c1 ZINC000001387078 38/33/72/166383372 ZVCQQLGWGRTXGC-UHFFFAOYSA-N 0 178.231 AF 2.502 0 Anodyne ref AFAARN CC(C)(C)c1ccc(O)c(C=O)c1 COc1ccc2ccccc2c1C=O ZINC000001410772 26/55/36/168265536 YIQGLTKAOHRZOL-UHFFFAOYSA-N 0 186.21 AF 2.661 0 Anodyne ref AFAARN COc1ccc2ccccc2c1C=O N#Cc1ccc(-c2ccccn2)cc1 ZINC000001437364 12/01/13/169120113 CCMRFUCSFRRPNT-UHFFFAOYSA-N 0 180.21 AF 2.62 0 Mild ref AFEARN N#Cc1ccc(-c2ccccn2)cc1 O=C(O)/C=C/c1cccc2ccccc12 ZINC000001446446 33/45/13/169334513 WPXMLUUYWNHQOR-CMDGGOBGSA-N -1 198.221 AF 2.938 0 Anodyne ref AFAARM O=C([O-])/C=C/c1cccc2ccccc12 N#Cc1ccc2ccccc2c1 ZINC000001510099 94/62/21/342946221 AZKDTTQQTKDXLH-UHFFFAOYSA-N 0 153.184 AF 2.711 0 Mild ref AFEARN N#Cc1ccc2ccccc2c1 O=[N+]([O-])c1cc(Cl)cc(Cl)c1 ZINC000001513802 99/76/30/170997630 RNABGKOKSBUFHW-UHFFFAOYSA-N 0 192.001 AF 2.902 0 Bother ref AFBARN O=[N+]([O-])c1cc(Cl)cc(Cl)c1 C=C1CC[C@H]2C[C@@H]1C2(C)C ZINC000001530385 14/66/36/166146636 WTARULDDTDQWMU-IUCAKERBSA-N 0 136.238 AF 2.999 0 Mild ref AFEARN C=C1CC[C@H]2C[C@@H]1C2(C)C in-man endogenous CC(C)=CCC[C@@H](C)CC=O ZINC000001531600 41/55/70/166415570 NEHNMFOYXAPHSD-SNVBAGLBSA-N 0 154.253 AF 2.958 0 Mild ref AFEARN CC(C)=CCC[C@@H](C)CC=O in-man endogenous CC(C)=CCC[C@H](C)CC=O ZINC000001532245 28/72/43/351287243 NEHNMFOYXAPHSD-JTQLQIEISA-N 0 154.253 AF 2.958 0 Mild ref AFEARN CC(C)=CCC[C@H](C)CC=O in-man endogenous C=Cc1ccccc1Cl ZINC000001561519 99/76/49/170997649 ISRGONDNXBCDBM-UHFFFAOYSA-N 0 138.597 AF 2.983 0 Anodyne ref AFAARN C=Cc1ccccc1Cl C=Cc1cccc(Cl)c1 ZINC000001561520 22/34/85/166223485 BOVQCIDBZXNFEJ-UHFFFAOYSA-N 0 138.597 AF 2.983 0 Anodyne ref AFAARN C=Cc1cccc(Cl)c1 NC(c1ccccc1)c1ccccc1 ZINC000001561887 16/81/49/169168149 MGHPNCMVUAKAIE-UHFFFAOYSA-N 0 183.254 AF 2.735 3 Anodyne high AFAAHN NC(c1ccccc1)c1ccccc1 in-vitro NC(c1ccccc1)c1ccccc1 ZINC000001561887 16/81/47/169168147 MGHPNCMVUAKAIE-UHFFFAOYSA-N 1 183.254 AF 2.735 2 Anodyne low AFAALO [NH3+]C(c1ccccc1)c1ccccc1 in-vitro CCCCNc1ccccc1 ZINC000001566612 94/78/98/342947898 VSHTWPWTCXQLQN-UHFFFAOYSA-N 0 149.237 AF 2.899 0 Anodyne ref AFAARN CCCCNc1ccccc1 Cc1ccc2[nH]cc(CN(C)C)c2c1 ZINC000001569530 99/79/69/170997969 GXCDTJAVATWRFZ-UHFFFAOYSA-N 1 188.274 AF 2.538 0 Anodyne ref AFAARO Cc1ccc2[nH]cc(C[NH+](C)C)c2c1 CCCCCC/C=C/C=O ZINC000001571215 18/24/10/560182410 BSAIUMLZVGUGKX-BQYQJAHWSA-N 0 140.226 AF 2.712 0 Reactive ref AFGARN CCCCCC/C=C/C=O in-vitro metabolite Fc1c(F)c(F)c(F)c(F)c1F ZINC000001583743 59/53/80/325595380 ZQBFAOFFOQMSGJ-UHFFFAOYSA-N 0 186.054 AF 2.521 0 Anodyne ref AFAARN Fc1c(F)c(F)c(F)c(F)c1F in-vitro CC(C)(C)C(=O)C(C)(C)C ZINC000001587631 28/93/80/351289380 UIQGEWJEWJMQSL-UHFFFAOYSA-N 0 142.242 AF 2.648 0 Anodyne ref AFAARN CC(C)(C)C(=O)C(C)(C)C C1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1 ZINC000001590030 10/98/49/166109849 LPSXSORODABQKT-FIRGSJFUSA-N 0 136.238 AF 2.833 0 Anodyne ref AFAARN C1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1 NCc1ccc(-c2ccccc2)cc1 ZINC000001594700 22/25/42/169222542 RMSPOVPGDBDYKH-UHFFFAOYSA-N 1 183.254 AF 2.812 0 Anodyne ref AFAARO [NH3+]Cc1ccc(-c2ccccc2)cc1 C=C(C)C(=O)OCCCCCC ZINC000001608920 11/34/64/166113464 LNCPIMCVTKXXOY-UHFFFAOYSA-N 0 170.252 AF 2.686 0 Mild ref AFEARN C=C(C)C(=O)OCCCCCC CCN(CCC#N)c1cccc(C)c1 ZINC000001609486 17/88/97/167178897 NPCCPMHHNIOSHL-UHFFFAOYSA-N 0 188.274 AF 2.735 0 Mild ref AFEARN CCN(CCC#N)c1cccc(C)c1 Fc1ccc2ccccc2c1 ZINC000001628162 08/51/48/169085148 BAGQBTMEEISJLK-UHFFFAOYSA-N 0 146.164 AF 2.979 0 Anodyne ref AFAARN Fc1ccc2ccccc2c1 NCc1ccccc1-c1ccccc1 ZINC000001632969 22/41/68/169224168 YHXKXVFQHWJYOD-UHFFFAOYSA-N 1 183.254 AF 2.812 0 Anodyne ref AFAARO [NH3+]Cc1ccccc1-c1ccccc1 in-vivo NCC(c1ccccc1)c1ccccc1 ZINC000001641291 95/38/49/342953849 RXMTUVIKZRXSSM-UHFFFAOYSA-N 1 197.281 AF 2.777 0 Anodyne ref AFAARO [NH3+]CC(c1ccccc1)c1ccccc1 in-vivo C=C(C)CC(C)(C)C ZINC000001648186 11/75/95/166117595 FXNDIJDIPNCZQJ-UHFFFAOYSA-N 0 112.216 AF 2.999 0 Mild ref AFEARN C=C(C)CC(C)(C)C CCN(CC)c1ccc(C)cc1 ZINC000001648194 17/19/01/167171901 HKJNHYJTVPWVGV-UHFFFAOYSA-N 1 163.264 AF 2.841 2 Anodyne low AFAALO CC[NH+](CC)c1ccc(C)cc1 CCN(CC)c1ccc(C)cc1 ZINC000001648194 17/19/00/167171900 HKJNHYJTVPWVGV-UHFFFAOYSA-N 0 163.264 AF 2.841 0 Anodyne ref AFAARN CCN(CC)c1ccc(C)cc1 CCC1CCCCC1 ZINC000001648302 81/23/11/166812311 IIEWJVIFRVWJOD-UHFFFAOYSA-N 0 112.216 AF 2.977 0 Anodyne ref AFAARN CCC1CCCCC1 in-vitro biogenic C=CC(=O)NC(C)(C)CC(C)(C)C ZINC000001648379 15/35/07/166153507 YRDNVESFWXDNSI-UHFFFAOYSA-N 0 183.295 AF 2.503 0 Anodyne ref AFAARN C=CC(=O)NC(C)(C)CC(C)(C)C