Pose List
| Pose | Inchikey | Smiles | Mol |
|---|---|---|---|
|
P1 "A4751a"
|
CCVZZJFVCZKBEW-GFCCVEGCSA-N | CSc1ccccc1CC(=O)N1CCC[C@H](CF)C1 | |
|
P2 "A4524a"
|
DFGLJBPMZPVSMK-VIFPVBQESA-N | COc1cccc(NC(=O)N2CCC[C@H](C(N)=O)C2)c1Cl | |
|
P3 "A4921a"
|
XCIJOFUOZLCWIY-JTQLQIEISA-N | NC(=O)[C@H]1CCC(=O)N(Cc2cccc(Cl)c2)C1 | |
|
P4 "A4856a"
|
AZKVXQCFORNMSH-VIFPVBQESA-N | CSc1ccc(Br)cc1CC(=O)N1CC[C@H](C(N)=O)C1 | |
|
P5 "A4606b"
|
VXTCJEPNAMERNR-JOYOIKCWSA-N | NC(=O)[C@H]1CCCN(C(=O)[C@@H]2SCc3cccnc32)C1 | |
|
P6 "A0278b"
|
ABNRKDROCBKFEH-VIFPVBQESA-N | N[C@H]1CCN(S(=O)(=O)c2ccccc2)C1 | |
|
P7 "A3575a"
|
VDGDDJZRHZPZCA-ZDUSSCGKSA-N | COc1c(C#N)cccc1CC(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P8 "A4334a"
|
YEEQWHOUTZRGAB-LBPRGKRZSA-N | CSc1cccc(CC(=O)N2CCC[C@H](C(N)=O)C2)c1 | |
|
P9 "A3176a"
|
UFYNWTYMVOYUIH-VIFPVBQESA-N | COC[C@H](C)NC(=O)c1nn(C)c2ccccc12 | |
|
P10 "A3939a"
|
CNYNLJPJLJQEQZ-GXTWGEPZSA-N | CO[C@@H](C(=O)N1CCC[C@H](C(N)=O)C1)c1ccccc1C | |
|
P11 "A3408a"
|
FSNFOMGLDYESSZ-ZETCQYMHSA-N | C=CS(=O)(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P12 "A1068c"
|
LJXQPZWIHJMPQQ-UHFFFAOYSA-N | Nc1ncccn1 | |
|
P13 "A4476a"
|
SHHPINGYNRIYNK-LRDDRELGSA-N | COc1ccccc1CC(=O)N1C[C@]2(C(N)=O)CC[C@H]1C2 | |
|
P14 "A3634a"
|
YUYPXSAJEYKAGG-JQWIXIFHSA-N | COc1ccccc1CC(=O)N1C[C@H](C(N)=O)[C@@H](C)C1 | |
|
P15 "A4331b"
|
IFJNGSWSPUXOCR-AWEZNQCLSA-N | CCc1ccccc1CC(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P16 "A3218a"
|
DUAFBFAQMMCFPO-DTWKUNHWSA-N | NC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCNc3[nH]ncc32)C1 | |
|
P17 "A3993a"
|
GPQKHKQSBRCPLG-NEPJUHHUSA-N | COc1cccc(Cl)c1CC(=O)N1C[C@H](C(N)=O)C[C@H](C(=O)NC2CC2)C1 | |
|
P18 "A4895b"
|
QEUIIYABWPSJMA-IUCAKERBSA-N | C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)c1nc(F)ccc1Cl | |
|
P19 "A3694a"
|
MSPWRYALONZABD-NSHDSACASA-N | COc1ccccc1CC(=O)N1CC[C@@H](CC(N)=O)C1 | |
|
P20 "A4712a"
|
ZLXAWJCPNCQXOK-NSHDSACASA-N | CSc1ccccc1N(C)C(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P21 "A3550a"
|
XJRJYHVAUXLXKS-AAEUAGOBSA-N | COc1ccccc1CC(=O)N1C[C@@H](C(N)=O)CC[C@@H]1C | |
|
P22 "A4456b"
|
ICZSVGPDCFQROW-NWDGAFQWSA-N | NC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCc3cccc(O)c32)C1 | |
|
P23 "A0515b"
|
XLQIGLBALJNHKR-UHFFFAOYSA-N | COC(=O)c1ccncc1N | |
|
P24 "A2513a"
|
DVVWQQZWRTXTMK-UHFFFAOYSA-N | COc1ccc(Cl)c2c1C(=O)C(=O)N2 | |
|
P25 "A4311a"
|
NNZDJLYJDJZVJG-LBPRGKRZSA-N | CC(C)(C)c1ccccc1NC(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P26 "A3612a"
|
SIJSHILCUHKBHW-VIFPVBQESA-N | NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2F)C1 | |
|
P27 "A4922a"
|
XFDPKKNIFJSWGV-SECBINFHSA-N | CSc1ccccc1N1C[C@H](C(N)=O)CCC1=O | |
|
P28 "A4855a"
|
RUITYHVLQKGYIF-VIFPVBQESA-N | CSc1ccccc1NC(=O)N1CC[C@H](C(N)=O)C1 | |
|
P29 "A4794a"
|
IIOAYFHECFIEIZ-LBPRGKRZSA-N | CSc1ccccc1CC(=O)N1CCC[C@H](O)C1 | |
|
P30 "A4752a"
|
DYNBLKMWIHEGPC-UHFFFAOYSA-N | CSc1ccccc1CC(=O)N1CCc2nccc(O)c2C1 | |
|
P31 "A3510a"
|
AIEHCHWAPRSECY-NSHDSACASA-N | Cc1ccccc1NC(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P32 "A0365a"
|
SNURKZHBZPONJX-UHFFFAOYSA-N | Cn1ccc(NCc2ccccc2)n1 | |
|
P33 "A4351a"
|
JUSCUUOSRYPCRL-NSHDSACASA-N | NC(=O)C[C@@H]1CCCN(c2ncnc3ccccc23)C1 | |
|
P34 "A4496a"
|
QCOUSVMUBLQHPP-VIFPVBQESA-N | NC(=O)[C@H]1CCCN(C(=O)C2(c3ccnn3C(F)(F)F)CC2)C1 | |
|
P35 "A3884b"
|
AGYHXRSAXIDCES-BBRMVZONSA-N | COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P36 "A4209a"
|
NHPQEFHMDYOTOA-JTQLQIEISA-N | COc1cccc(Cl)c1CC(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P37 "A3175a"
|
RYIGIXMEYULONZ-UHFFFAOYSA-N | Cc1cc(CNC(=O)c2cn(C)c3ccccc23)on1 | |
|
P38 "A1084a"
|
JFGXRDGYMLGBBB-UHFFFAOYSA-N | NC(=O)C1(N)CC1 | |
|
P39 "A4035a"
|
BAWQVTYFUSCRSF-VIFPVBQESA-N | COc1cccc(Cl)c1NC(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P40 "A4541a"
|
GAJBKOBGGSAGFE-LURJTMIESA-N | NC(=O)[C@H]1CCCN(C(=O)C(F)(F)c2cnsc2Cl)C1 | |
|
P41 "A4839a"
|
ICAOAIIRHBCCAZ-GFCCVEGCSA-N | Cn1ncc2ccc(CN3C[C@H](C(N)=O)CCC3=O)cc21 | |
|
P42 "A1081b"
|
YAMHXTCMCPHKLN-UHFFFAOYSA-N | O=C1NCCN1 | |
|
P43 "A3234a"
|
BNONJNCLVIRUCY-UHFFFAOYSA-N | Cc1cc(C)c(Nc2ccn(C3COC3)n2)c(C)c1 | |
|
P44 "A4283b"
|
VJNDTMIDSGNFJC-JTQLQIEISA-N | COc1cccnc1CC(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P45 "A0487a"
|
DHUDCBCQKIWLSB-UHFFFAOYSA-N | CC(=O)Nc1ccncc1C | |
|
P46 "A3706b"
|
DVNZCRUHPFYGIQ-ZDUSSCGKSA-N | Cc1cccc(CNC(=O)N2CCC[C@H](C(N)=O)C2)c1 | |
|
P47 "A4777a"
|
DNENLOCKKIRGNY-GFCCVEGCSA-N | COc1ccc(C(F)(F)F)cc1CC(=O)N1CCS[C@@H](C(N)=O)C1 | |
|
P48 "A4203a"
|
RXCDGQVWMAQTNG-NSHDSACASA-N | COc1cc(Cl)ccc1CC(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P49 "A0309a"
|
OPUWQKONOBGDBJ-UHFFFAOYSA-N | Cn1ccnc1-c1noc(C2CCC2)n1 | |
|
P50 "A2448a"
|
HGZULNNLLFYOFI-UHFFFAOYSA-N | CN(C)S(=O)(=O)c1cccnc1 | |
|
P51 "A0237a"
|
SQKAEGRLXBUQKF-UHFFFAOYSA-N | Cc1ccc(CNC(=O)C2CCC2)cn1 | |
|
P52 "A4374a"
|
ZCVSMWFZKMVPLV-LBPRGKRZSA-N | NC(=O)[C@H]1CCCN(C(=O)Cc2ccccc2CO)C1 | |
|
P53 "A3868a"
|
BAFLNQPOAQUAMV-NSHDSACASA-N | COc1ccccc1N(C)C(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P54 "A3956a"
|
IZZURCOVVRSJHS-NSHDSACASA-N | COc1ccccc1CCN1C[C@@H](C(N)=O)CC1=O | |
|
P55 "A4899a"
|
BWOXLKDHBJDGAX-VIFPVBQESA-N | COc1ncccc1NS(=O)(=O)N1CCC[C@H](C(N)=O)C1 | |
|
P56 "A1068b"
|
LJXQPZWIHJMPQQ-UHFFFAOYSA-N | Nc1ncccn1 | |
|
P57 "A4312a"
|
GEUCKEBNKVUUPC-NSHDSACASA-N | NC(=O)[C@H]1CC(=O)N(Cc2cccc3c2OCC3)C1 | |
|
P58 "A3990a"
|
WDWZKNJCYBSIRL-QWRGUYRKSA-N | COc1ccccc1CC(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1 |