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185 SMILES Strings for 11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)

Compound NameSMILES String
BDBM22473 O=C1N=C(NC23CC4CC2CC(C3)C4)SC11CCCC1 |t:2,TLB:12:11:5.6:8,4:5:8:11.10.13,4:5:10:7.8.13,THB:6:5:10:7.8.13,6:7:5.12:10,12:5:8:11.10.13|
BDBM32499 CC1CCN(CC1)C(=O)c1cccc(CS(=O)(=O)c2c(Cl)cccc2Cl)n1
BDBM32500 CC1CCN(CC1)C(=O)c1cncc(CS(=O)(=O)c2c(Cl)cccc2Cl)c1
BDBM32501 CC1CCN(CC1)C(=O)c1ccnc(CS(=O)(=O)c2c(Cl)cccc2Cl)c1
BDBM32502 CC1CCN(CC1)C(=O)c1cc(CS(=O)(=O)c2c(Cl)cccc2Cl)ccn1
BDBM32503 CC1CCN(CC1)C(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)nc1
BDBM32504 CC1CCN(CC1)C(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)cn1
BDBM32505 Clc1cccc(Cl)c1S(=O)(=O)Cc1cncc(c1)C(=O)N1CCCC1
BDBM32506 Clc1cccc(Cl)c1S(=O)(=O)Cc1cncc(c1)C(=O)N1CCCCCC1
BDBM32510 NC(=O)C1CCN(CC1)C(=O)c1cncc(CS(=O)(=O)c2c(Cl)cccc2Cl)c1
BDBM32511 Clc1cccc(Cl)c1S(=O)(=O)Cc1cncc(c1)C(=O)N1CCOCC1
BDBM32512 CC1CCN(CC1)C(=O)c1cccc(CSc2c(Cl)cccc2Cl)n1
BDBM32513 CC1CCN(CC1)C(=O)c1cccc(COc2c(Cl)cccc2Cl)n1
BDBM32514 CC1CCN(CC1)C(=O)c1cccc(Sc2ccccc2Cl)n1
BDBM32515 CC1CCN(CC1)C(=O)c1cccc(Oc2ccccc2Cl)n1
BDBM32516 CC1CCN(CC1)C(=O)c1cccc(Nc2ccccc2Cl)n1
BDBM32517 CC1CCN(CC1)C(=O)c1cccc(n1)S(=O)(=O)c1ccccc1Cl
BDBM32518 CC1CCN(CC1)C(=O)c1cccc(n1)-c1ccccc1Cl
BDBM32519 CC1(C)CCCN(C1)C(=O)c1cccc(n1)-c1ccccc1Cl
BDBM32520 CC1(C)CCCN(C1)C(=O)c1cccc(n1)-c1ccc(Cl)cc1
BDBM32521 CC1(C)CCCN(C1)C(=O)c1cccc(n1)-c1ccc(OC(F)(F)F)cc1
BDBM32522 Cc1ccc(cc1F)-c1cccc(n1)C(=O)N1CCCC(C)(C)C1
BDBM32523 [O-][N+](=O)c1ccccc1-c1cccc(n1)C(=O)N1CCCC2CCCCC12
BDBM32524 FC(F)(F)c1ccc(cc1)-c1cccc(n1)C(=O)N1CCCC2CCCCC12
BDBM32525 O=C(N1CCCC2CCCCC12)c1cccc(n1)-c1ccccc1-c1ccccc1
BDBM32526 Clc1cccc(Cl)c1OCc1cncc(c1)C(=O)N1CCCCC1c1cccnc1
BDBM32527 [H][C@]12C[C@](C)(CN1C(=O)c1cncc(COc3c(Cl)cccc3Cl)c1)CC(C)(C)C2 |r|
BDBM32528 CC1(C)CCCN(C1)C(=O)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)n1
BDBM32529 Clc1cccc(Cl)c1OCc1cccc(n1)C(=O)N1CCCC2CCCCC12
BDBM32530 FC(F)(F)c1cccnc1N1CCN(CC1)S(=O)(=O)c1ccccc1
BDBM32531 FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)c1ccccc1
BDBM32532 FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)Nc1ccccc1
BDBM32533 FC(F)(F)c1cccnc1N1CCN(Cc2ccccc2)CC1
BDBM32534 FC(F)(F)c1cccnc1N1CCN(CC1)S(=O)(=O)Cc1ccccc1
BDBM32535 CCc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32536 CCCc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32537 CC(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32538 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32539 Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32540 FC(F)(F)c1cccnc1N1CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1
BDBM32541 FC(F)(F)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32542 COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32543 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32544 FC(F)(F)c1cccnc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C#N
BDBM32545 FC(F)(F)c1cccnc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1ccccc1
BDBM32546 FC(F)(F)c1cccnc1N1CCN(CC1)S(=O)(=O)c1ccc2ccccc2c1
BDBM32547 FC(F)(F)c1cccnc1N1CCN(CC1)S(=O)(=O)c1cccc2ccccc12
BDBM32548 FC(F)(F)c1cccnc1N1CCN(CC1)S(=O)(=O)c1cccc(Cl)c1
BDBM32549 FC(F)(F)c1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32550 FC(F)(F)c1cccnc1N1CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1Cl
BDBM32551 Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccn1
BDBM32552 Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C
BDBM32553 Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1Cl
BDBM32554 Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1[N+]([O-])=O
BDBM32555 Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C#N
BDBM32556 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1C(F)(F)F
BDBM32557 Cc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
BDBM32558 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1Cl
BDBM32559 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1F
BDBM32560 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1[N+]([O-])=O
BDBM32561 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O
BDBM32562 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(Cl)cc1
BDBM32563 Cc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
BDBM32564 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(F)cc1
BDBM32565 COc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
BDBM32566 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCCN(CC1)c1ncccc1C(F)(F)F
BDBM32567 CC1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccc1C(F)(F)F
BDBM32568 CCC1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccc1C(F)(F)F
BDBM32569 CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1(C)C)c1ncccc1C(F)(F)F
BDBM32570 CC1CN(CC(C)N1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccc1C(F)(F)F
BDBM32571 C[C@@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccc1C(F)(F)F |r|
BDBM32572 C[C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccc1C(F)(F)F |r|
BDBM32573 C[C@@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)[N+]([O-])=O |r|
BDBM32574 C[C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)[N+]([O-])=O |r|
BDBM32575 Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
BDBM32507 Clc1cccc(Cl)c1S(=O)(=O)Cc1cncc(c1)C(=O)N1CCCCCCC1
BDBM32508 Clc1cccc(Cl)c1S(=O)(=O)Cc1cncc(c1)C(=O)N1CCCCCCCC1
BDBM32509 Clc1cccc(Cl)c1S(=O)(=O)Cc1cncc(c1)C(=O)N1CCCCC1
BDBM97725 Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC12)c1c[nH]c2ncccc12
BDBM50067028 COc1cc(\C=C\C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
BDBM50067040 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
BDBM50067044 Oc1ccc(\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1
BDBM50174298 Cn1c(nnc1C12CCC(CC1)(CC2)c1nc(no1)-c1ccc(F)cc1)-c1ccccc1C(F)(F)F
BDBM50195502 Nc1c(Cl)cc(cc1Cl)C(=O)N(C1CC1)[C@H]1CC[C@H](CC1)C(=O)NCC1CCCCC1 |wU:18.23,15.16,(.04,-25.21,;-1.3,-24.44,;-1.31,-22.89,;.03,-22.12,;-2.64,-22.13,;-3.97,-22.9,;-3.97,-24.44,;-2.64,-25.21,;-2.64,-26.75,;-5.3,-22.13,;-5.3,-20.59,;-6.64,-22.9,;-7.97,-22.13,;-8.74,-20.79,;-9.51,-22.13,;-6.64,-24.44,;-5.3,-25.21,;-5.31,-26.75,;-6.64,-27.52,;-7.97,-26.74,;-7.97,-25.21,;-6.65,-29.06,;-7.99,-29.82,;-5.32,-29.83,;-5.32,-31.37,;-3.99,-32.15,;-4.01,-33.69,;-2.68,-34.46,;-1.34,-33.7,;-1.34,-32.15,;-2.67,-31.38,)|
BDBM50195503 Nc1c(Cl)cc(cc1Cl)C(=O)N(C1CC1)[C@H]1CC[C@H](CC1)C(=O)NCc1ccccc1 |wU:18.23,15.16,(32.12,-16.53,;30.78,-15.76,;30.78,-14.21,;32.11,-13.44,;29.44,-13.45,;28.11,-14.22,;28.11,-15.76,;29.45,-16.53,;29.45,-18.07,;26.78,-13.45,;26.78,-11.91,;25.45,-14.22,;24.11,-13.45,;23.35,-12.11,;22.58,-13.45,;25.45,-15.76,;26.78,-16.53,;26.78,-18.07,;25.44,-18.84,;24.11,-18.06,;24.11,-16.53,;25.43,-20.38,;24.1,-21.14,;26.76,-21.15,;26.76,-22.69,;28.09,-23.47,;28.07,-25.01,;29.4,-25.78,;30.74,-25.02,;30.74,-23.47,;29.41,-22.7,)|
BDBM50195504 CC12CC(CC(C)(C)C1)N(C2)C(=O)c1cc(Cl)c(N)c(Cl)c1
BDBM50195505 CCOC(=O)c1cccnc1N1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1
BDBM50195506 Nc1c(Cl)cc(cc1Cl)C(=O)N1C2CC3CC(C2)CC1C3 |TLB:20:19:15.14.13:17,THB:9:11:15.14.13:17,20:14:17:11.18.19,15:14:11:16.17.18,15:16:11:14.13.20|
BDBM50195498 COC(=O)CN(C)C(=O)[C@@H]1CC[C@@H](CC1)N(C1CC1)C(=O)c1cc(Cl)c(N)c(Cl)c1 |wU:9.8,12.15,(7.25,-36.24,;8.59,-35.48,;8.59,-33.94,;9.93,-33.17,;7.26,-33.16,;7.27,-31.62,;8.6,-30.86,;5.93,-30.85,;4.6,-31.61,;5.94,-29.31,;7.28,-28.54,;7.28,-26.99,;5.95,-26.23,;4.61,-27,;4.61,-28.53,;5.95,-24.69,;4.61,-23.92,;3.85,-22.58,;3.08,-23.92,;7.28,-23.92,;7.28,-22.38,;8.62,-24.69,;9.94,-23.92,;11.28,-24.68,;12.61,-23.9,;11.28,-26.23,;12.62,-27,;9.95,-27,;9.95,-28.54,;8.61,-26.23,)|
BDBM50195499 COc1ccccc1N1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1
BDBM50195481 CCOC(=O)[C@@H]1CC[C@@H](CC1)N(C1CC1)C(=O)c1cc(Cl)c(N)c(Cl)c1 |wU:8.11,5.4,(3.32,-20.85,;4.65,-20.08,;5.98,-20.86,;7.32,-20.09,;8.65,-20.86,;7.32,-18.55,;8.66,-17.78,;8.67,-16.24,;7.33,-15.47,;6,-16.24,;5.99,-17.77,;7.33,-13.93,;6,-13.16,;5.23,-11.83,;4.46,-13.16,;8.67,-13.16,;8.67,-11.62,;10,-13.93,;11.33,-13.16,;12.66,-13.92,;13.99,-13.15,;12.67,-15.47,;14,-16.24,;11.33,-16.25,;11.33,-17.79,;10,-15.47,)|
BDBM50195482 C[C@H]1CN(C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1)c1ccccn1
BDBM50195483 CN(C(=O)c1cc(Cl)c(N)c(Cl)c1)C12CC3CC(CC(C3)C1)C2 |TLB:1:13:16:20.18.19,THB:18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19|
BDBM50195484 C[C@@H]1CC(C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1)N1CCNC1=O
BDBM50195485 Nc1c(Cl)cc(cc1Cl)C(=O)N(C1CC1)C1CCCCC1
BDBM50195486 CCOC(=O)CN1C[C@H](C)N([C@H](C)C1)C(=O)c1cc(Cl)c(N)c(Cl)c1
BDBM50195488 CN(C)CCNC(=O)[C@@H]1CC[C@@H](CC1)N(C1CC1)C(=O)c1cc(Cl)c(N)c(Cl)c1 |wU:8.7,11.14,(26.28,-50.13,;24.95,-49.36,;23.61,-50.12,;24.96,-47.82,;23.62,-47.04,;23.63,-45.5,;22.3,-44.73,;20.96,-45.5,;22.3,-43.19,;23.64,-42.42,;23.65,-40.88,;22.31,-40.11,;20.98,-40.88,;20.97,-42.41,;22.31,-38.57,;20.98,-37.8,;20.21,-36.47,;19.44,-37.8,;23.65,-37.8,;23.65,-36.26,;24.98,-38.57,;26.31,-37.8,;27.64,-38.56,;28.97,-37.79,;27.65,-40.11,;28.98,-40.88,;26.31,-40.89,;26.31,-42.43,;24.98,-40.11,)|
BDBM50195489 Nc1c(Cl)cc(cc1Cl)C(=O)N(C1CC1)[C@H]1CC[C@H](CC1)C(=O)N1CCCC1 |wU:15.16,18.23,(.96,-40.89,;-.37,-40.12,;-.38,-38.57,;.95,-37.8,;-1.71,-37.81,;-3.04,-38.58,;-3.05,-40.12,;-1.71,-40.89,;-1.71,-42.43,;-4.38,-37.81,;-4.38,-36.27,;-5.71,-38.58,;-7.04,-37.81,;-7.81,-36.47,;-8.58,-37.81,;-5.71,-40.12,;-4.38,-40.89,;-4.38,-42.43,;-5.72,-43.2,;-7.05,-42.42,;-7.05,-40.89,;-5.72,-44.74,;-7.06,-45.5,;-4.39,-45.51,;-4.23,-47.05,;-2.73,-47.38,;-1.95,-46.05,;-2.98,-44.9,)|
BDBM50195490 Nc1c(Cl)cc(cc1Cl)C(=O)N(C1CC1)[C@H]1CC[C@H](CC1)C(=O)NCC(O)=O |wU:15.16,18.23,(25.2,-26.37,;23.86,-25.6,;23.86,-24.05,;25.19,-23.27,;22.52,-23.29,;21.19,-24.06,;21.19,-25.6,;22.52,-26.37,;22.52,-27.91,;19.86,-23.29,;19.86,-21.75,;18.52,-24.06,;17.19,-23.29,;16.42,-21.95,;15.65,-23.29,;18.52,-25.6,;19.86,-26.36,;19.85,-27.91,;18.52,-28.68,;17.19,-27.9,;17.19,-26.37,;18.51,-30.22,;17.17,-30.98,;19.84,-30.99,;19.84,-32.53,;21.17,-33.31,;21.16,-34.85,;22.5,-32.54,)|
BDBM50195491 Nc1c(Cl)cc(cc1Cl)C(=O)N1CC2CC1CN(Cc1ccccc1)C2
BDBM50195492 C[C@@H]1C[C@@H](CCN1C(=O)c1cc(Cl)c(N)c(Cl)c1)n1c2ccccc2oc1=O
BDBM50195493 CN1CCN(CC1)C(=O)[C@@H]1CC[C@@H](CC1)N(C1CC1)C(=O)c1cc(Cl)c(N)c(Cl)c1 |wU:9.9,12.16,(13.22,-48.19,;11.89,-47.41,;10.55,-48.17,;9.23,-47.4,;9.24,-45.86,;10.57,-45.09,;11.9,-45.87,;7.91,-45.09,;6.57,-45.85,;7.92,-43.55,;9.25,-42.78,;9.26,-41.24,;7.92,-40.47,;6.59,-41.24,;6.59,-42.77,;7.92,-38.93,;6.59,-38.16,;5.82,-36.82,;5.05,-38.16,;9.26,-38.16,;9.26,-36.62,;10.59,-38.93,;11.92,-38.16,;13.25,-38.92,;14.59,-38.15,;13.26,-40.47,;14.6,-41.24,;11.92,-41.24,;11.92,-42.78,;10.59,-40.47,)|
BDBM50195494 Nc1c(Cl)cc(cc1Cl)C(=O)N1CCCN(Cc2ccccc2)CCC1
BDBM50195495 C[C@@H]1CC(C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1)n1c2ccccc2oc1=O
BDBM50195487 Nc1c(Cl)cc(cc1Cl)C(=O)N(C1CC1)C1CCCC1
BDBM50195497 C[C@H]1CN(C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1)c1ncccc1N
BDBM50202102 CC(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:21.22,wD:28.31,TLB:21:22:30:25.26.27,20:21:30.24.25:27,THB:23:24:27:31.22.21,23:22:30.24.25:27,21:26:30:31.23.22,(-1.15,-33.95,;-1.14,-35.49,;.19,-36.26,;.19,-37.8,;1.52,-38.56,;2.85,-37.8,;2.85,-36.25,;1.52,-35.48,;4.19,-38.57,;4.18,-40.11,;5.51,-40.88,;6.84,-40.11,;6.84,-38.56,;5.51,-37.8,;8.18,-40.88,;9.46,-41.72,;8.99,-39.57,;7.38,-42.19,;-2.48,-36.27,;-2.47,-37.81,;-3.81,-35.5,;-5.14,-36.28,;-5.24,-37.8,;-6.33,-39.02,;-7.7,-38.37,;-7.61,-36.79,;-6.5,-35.62,;-7.88,-36.01,;-7.95,-37.5,;-9.42,-37,;-9.22,-38.7,;-6.66,-38.06,)|
BDBM50202086 O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:4:3:30:6.5.7,4:5:2.3.29:30,THB:7:5:2:29.28.30,7:28:2:6.4.5,8:7:2.3.29:30,(1.8,-8.48,;3.15,-9.25,;1.93,-10.52,;3.44,-10.11,;4.84,-10.69,;5.87,-9.43,;4.47,-9.76,;5.9,-7.9,;7.19,-7.07,;8.56,-7.77,;8.64,-9.31,;9.85,-6.93,;11.23,-7.63,;11.25,-9.18,;12.59,-9.92,;13.92,-9.13,;13.88,-7.59,;12.53,-6.84,;15.23,-9.92,;15.2,-11.46,;16.52,-12.26,;17.87,-11.51,;17.89,-9.96,;16.57,-9.18,;19.19,-12.31,;20.51,-13.07,;18.4,-13.63,;19.98,-10.98,;4.51,-7.31,;3.45,-8.53,;3.16,-7.77,)|
BDBM50202087 CC(N1CCc2ccc3OCOc3c2CC1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:19.21,wD:26.30,TLB:19:20:28:23.24.25,18:19:28.22.23:25,THB:21:22:25:29.20.19,21:20:28.22.23:25,19:24:28:29.21.20,(.95,-44.73,;.96,-46.27,;2.31,-47.02,;2.21,-48.56,;3.35,-49.6,;4.88,-49.34,;5.66,-50.67,;7.21,-50.65,;7.96,-49.29,;9.45,-48.94,;9.58,-47.41,;8.17,-46.82,;7.17,-47.97,;5.63,-48,;5.05,-46.58,;3.56,-46.15,;-.36,-47.05,;-.34,-48.59,;-1.7,-46.3,;-2.98,-47.15,;-2.99,-48.68,;-3.99,-49.97,;-5.4,-49.41,;-5.41,-47.83,;-4.38,-46.58,;-5.73,-47.07,;-5.71,-48.55,;-7.26,-47.91,;-6.9,-49.84,;-4.38,-49.04,)|
BDBM50202093 CC(N1CC(C1)Oc1ccccc1F)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:17.18,wD:24.27,TLB:17:18:26:21.22.23,16:17:26.20.21:23,THB:19:20:23:27.18.17,19:18:26.20.21:23,17:22:26:27.19.18,(24.76,-36.3,;24.78,-37.84,;26.12,-38.59,;26.53,-40.07,;28.01,-39.66,;27.6,-38.17,;29.34,-40.41,;30.67,-39.62,;32.01,-40.38,;33.33,-39.6,;33.31,-38.06,;31.96,-37.3,;30.64,-38.09,;29.3,-37.34,;23.45,-38.62,;23.47,-40.16,;22.11,-37.87,;20.83,-38.72,;20.83,-40.25,;19.82,-41.54,;18.42,-40.98,;18.4,-39.39,;19.43,-38.15,;18.09,-38.64,;18.11,-40.12,;16.55,-39.48,;16.92,-41.41,;19.44,-40.61,)|
BDBM50202094 O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CC[C@@H](C1)C(F)(F)F)C(C3)C2 |r,wU:7.8,wD:1.0,15.18,TLB:4:3:23:6.5.7,4:5:2.3.22:23,THB:7:5:2:22.21.23,7:21:2:6.4.5,8:7:2.3.22:23,(11.97,-27.52,;13.48,-28.24,;12.23,-29.46,;13.75,-29.11,;15.13,-29.73,;16.2,-28.5,;14.79,-28.79,;16.28,-26.98,;17.6,-26.18,;18.94,-26.93,;18.97,-28.47,;20.23,-26.07,;21.58,-26.81,;22.97,-26.15,;24.03,-27.27,;23.29,-28.62,;21.78,-28.33,;23.95,-30.01,;24.71,-31.34,;22.59,-30.72,;25.32,-29.31,;14.91,-26.34,;13.82,-27.52,;13.54,-26.75,)|
BDBM50233538 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O |r,t:19|
BDBM50252244 C[C@@H]1CN(CCN1S(=O)(=O)c1cccc(c1)N1CCN(C)CC1)c1ccc(F)cc1C(F)(F)F |r|
BDBM50252367 C[C@@H]1CN(CCN1S(=O)(=O)c1cccc(c1)N1CCC(O)C1)c1ccc(F)cc1C(F)(F)F |r|
BDBM50252438 C[C@@H]1CN(CCN1S(=O)(=O)c1cccc(c1)-n1cncn1)c1ccc(F)cc1C(F)(F)F |r|
BDBM50252478 C[C@@H]1CN(CCN1S(=O)(=O)c1cccc(OC(C)(C)C(O)=O)c1)c1ccc(F)cc1C(F)(F)F |r|
BDBM50264832 Oc1ccc(\C=C2/CCC\C(=C/c3ccc(O)cc3)C2=O)cc1
BDBM50248211 C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](O)(CC1)C1CC1)C(F)(F)F |r,wU:1.2,15.16,18.20,wD:1.1,(8.96,-18.52,;9.72,-17.18,;10.49,-15.85,;11.06,-17.95,;11.06,-19.5,;12.39,-20.27,;13.73,-19.49,;13.72,-17.94,;12.39,-17.18,;15.06,-20.26,;15.06,-21.8,;16.39,-19.49,;16.39,-17.95,;17.16,-16.62,;15.62,-16.62,;17.73,-20.26,;19.05,-19.49,;20.39,-20.26,;20.39,-21.81,;21.72,-21.02,;19.05,-22.57,;17.72,-21.8,;21.72,-22.58,;22.49,-23.91,;23.26,-22.57,;8.38,-16.41,;7.05,-15.64,;7.62,-17.75,;9.15,-15.08,)|
BDBM50266759 Fc1ccc(\C=C\C(=O)\C=C\c2ccc(F)cc2)cc1
BDBM50294764 CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:14.14,wD:21.23,TLB:14:15:23:18.20.19,13:14:23.21.24:16,THB:20:21:16:18.19.14,20:19:23.21.24:16,14:19:23:24.15.16,(21.22,-10.83,;22.32,-9.75,;23.4,-10.83,;23.66,-8.98,;24.99,-9.76,;24.98,-11.3,;26.32,-9,;27.65,-9.77,;28.42,-11.11,;29.2,-9.78,;20.99,-8.97,;19.65,-9.74,;19.64,-11.28,;18.32,-8.96,;17.05,-9.83,;17.07,-11.34,;16.13,-12.42,;14.75,-11.86,;14.79,-10.45,;15.63,-9.28,;14.07,-9.75,;14.06,-11.26,;12.52,-11.25,;13.12,-12.5,;15.54,-11.85,)|
BDBM50294783 CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)C(N)=O |r,wU:14.14,wD:21.27,TLB:14:15:22:18.20.19,13:14:22.21.23:16,THB:20:21:16:18.19.14,20:19:22.21.23:16,14:19:22:23.15.16,(.29,-11.13,;1.39,-10.04,;2.47,-11.13,;2.73,-9.28,;4.06,-10.06,;4.05,-11.6,;5.39,-9.29,;6.72,-10.07,;7.49,-11.4,;8.27,-10.07,;.06,-9.27,;-1.28,-10.03,;-1.29,-11.57,;-2.61,-9.25,;-3.88,-10.13,;-3.86,-11.64,;-4.8,-12.71,;-6.18,-12.15,;-6.14,-10.74,;-5.3,-9.57,;-6.86,-10.04,;-6.87,-11.55,;-7.81,-12.79,;-5.39,-12.15,;-8.41,-11.54,;-9.19,-12.87,;-9.17,-10.2,)|
BDBM50273458 C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)c1ccc(F)cc1 |r,t:3|
BDBM50315878 Brc1cccc(\C=C2/CC\C(=C/c3cccc(Br)c3)C2=O)c1
BDBM50315879 CCOc1ccc(\C=C\C(=O)\C=C\c2ccc(OCC)cc2)cc1
BDBM50340433 COc1ccc(cc1)-c1cnc(nc1)N1CCN(C(=O)N2CCC(C2)c2cn[nH]c2)c2ccccc12
BDBM50340378 CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
BDBM50340386 CCS(=O)(=O)CC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
BDBM50334675 C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1ccccc1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.28,(-5.93,-6.52,;-4.6,-5.74,;-6.09,-5.35,;-3.26,-6.51,;-1.92,-5.73,;-.59,-6.5,;-.59,-8.04,;-1.91,-8.82,;-3.25,-8.06,;.75,-8.81,;.75,-10.35,;2.08,-8.03,;2.08,-6.49,;2.84,-5.16,;1.3,-5.16,;3.42,-8.8,;4.75,-8.02,;6.08,-8.8,;6.08,-10.34,;7.56,-9.94,;7.95,-8.44,;9.44,-8.04,;9.83,-6.55,;10.53,-9.12,;4.75,-11.1,;3.42,-10.34,;6.84,-11.67,;6.06,-12.99,;6.81,-14.32,;8.35,-14.33,;9.12,-13,;8.36,-11.68,;-4.6,-4.2,;-3.27,-3.42,;-5.94,-3.44,;-5.01,-2.71,)|
BDBM50334680 C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1ccccc1F)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.28,(10.24,-34.27,;11.57,-33.49,;10.08,-33.1,;12.91,-34.25,;14.24,-33.48,;15.58,-34.25,;15.57,-35.79,;14.25,-36.56,;12.92,-35.8,;16.91,-36.55,;16.91,-38.09,;18.24,-35.78,;18.24,-34.24,;19.01,-32.91,;17.46,-32.91,;19.58,-36.54,;20.91,-35.77,;22.24,-36.54,;22.24,-38.09,;23.66,-37.51,;24.88,-38.45,;26.31,-37.87,;27.53,-38.82,;26.52,-36.34,;20.91,-38.85,;19.58,-38.09,;23,-39.42,;24.52,-39.42,;25.28,-40.75,;24.51,-42.08,;22.97,-42.07,;22.22,-40.74,;20.68,-40.73,;11.56,-31.95,;12.89,-31.17,;10.22,-31.18,;11.16,-30.46,)|
BDBM50334682 C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1ccccn1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.28,(-4.83,-28.85,;-3.5,-28.08,;-4.99,-27.69,;-2.16,-28.84,;-.82,-28.07,;.51,-28.84,;.51,-30.37,;-.81,-31.15,;-2.15,-30.39,;1.85,-31.14,;1.85,-32.68,;3.18,-30.37,;3.17,-28.83,;3.94,-27.5,;2.4,-27.5,;4.52,-31.13,;5.85,-30.36,;7.18,-31.13,;7.18,-32.67,;8.29,-31.61,;9.77,-32.05,;10.89,-30.99,;12.36,-31.42,;10.52,-29.49,;5.85,-33.44,;4.52,-32.68,;7.93,-34.01,;9.46,-34.01,;10.22,-35.34,;9.44,-36.67,;7.91,-36.66,;7.15,-35.33,;-3.5,-26.54,;-2.17,-25.76,;-4.84,-25.77,;-3.91,-25.05,)|
BDBM50334684 C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](COC(N)=O)(CC1)c1cscn1)C(F)(F)F |r,wU:1.0,15.16,wD:1.1,18.28,(13.73,-39.43,;15.06,-38.66,;13.57,-38.26,;16.4,-39.42,;17.73,-38.65,;19.06,-39.41,;19.06,-40.95,;17.74,-41.73,;16.4,-40.97,;20.4,-41.72,;20.4,-43.26,;21.73,-40.94,;21.72,-39.4,;22.49,-38.07,;20.95,-38.08,;23.06,-41.71,;24.39,-40.93,;25.72,-41.71,;25.72,-43.25,;27.18,-42.78,;28.33,-43.81,;29.79,-43.34,;30.93,-44.38,;30.12,-41.84,;24.39,-44.01,;23.06,-43.25,;26.48,-44.58,;28.01,-44.75,;28.32,-46.25,;26.99,-47.01,;25.85,-45.98,;15.05,-37.12,;16.38,-36.34,;13.71,-36.35,;14.65,-35.63,)|
BDBM50399335 CC(C)(C)c1c(cnn1-c1ccc(cc1)C(O)=O)C(=O)NC1C2CC3CC(C2)CC1C3 |TLB:20:21:23.30.24:28.26.27,30:29:27:23.24.25,THB:20:21:27:23.24.25,30:24:21.29.28:27,25:24:21:28.26.27,25:26:21:23.30.24,(26.01,-25.71,;26.64,-24.31,;28.17,-24.15,;27.4,-25.64,;25.74,-23.06,;26.22,-21.6,;24.97,-20.69,;23.72,-21.6,;24.2,-23.06,;23.29,-24.31,;21.76,-24.13,;20.85,-25.38,;21.48,-26.79,;23.02,-26.95,;23.91,-25.7,;20.57,-28.04,;19.04,-27.88,;21.2,-29.44,;27.68,-21.12,;28,-19.62,;28.82,-22.16,;30.29,-21.68,;31.49,-20.41,;32.81,-20.9,;34.21,-20.55,;34.22,-19.02,;32.82,-18.44,;31.48,-18.92,;31.79,-19.67,;31.79,-21.26,;33.2,-21.83,)|
BDBM50390706 Fc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC12)c1c[nH]c2ncccc12
BDBM50390707 Fc1ccc(cc1)C1(CC1)C(=O)N1CC2CC2(C1)c1c[nH]c2ncccc12
BDBM50392216 CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCC[C@@H](CC(O)=O)C1 |r|
BDBM50433404 CS(=O)(=O)N1CCN(CC1)c1cnc(nc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c2ccccc12 |r,wU:23.24,wD:30.33,TLB:31:30:23.28.27:25,22:23:30.33.29:27.26.25,22:23:25:30.33.32,THB:29:30:23.28.27:25,29:28:25:30.33.32,32:30:23:27.26.25,32:26:23:30.33.29,(2.53,-27.78,;3.31,-29.1,;3.3,-30.64,;1.97,-29.87,;4.85,-29.11,;5.62,-30.43,;7.15,-30.43,;7.92,-29.1,;7.15,-27.77,;5.61,-27.78,;9.45,-29.1,;10.22,-30.44,;11.76,-30.44,;12.53,-29.1,;11.75,-27.76,;10.22,-27.77,;14.07,-29.1,;14.84,-30.44,;16.37,-30.44,;17.15,-29.11,;18.69,-29.12,;19.46,-30.45,;19.61,-27.88,;21.15,-27.91,;22.34,-26.63,;22.33,-25.15,;23.68,-24.67,;22.64,-25.9,;22.65,-27.49,;24.05,-28.05,;25.07,-26.78,;26.61,-26.78,;25.08,-25.25,;23.67,-27.12,;16.38,-27.78,;17.16,-26.45,;16.4,-25.1,;14.84,-25.1,;14.07,-26.43,;14.84,-27.77,)|
BDBM50433405 CS(=O)(=O)N1CCN(CC1)c1ccc(nc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c2ccccc12 |r,wU:23.24,wD:30.33,TLB:31:30:23.28.27:25,22:23:30.33.29:27.26.25,22:23:25:30.33.32,THB:29:30:23.28.27:25,29:28:25:30.33.32,32:30:23:27.26.25,32:26:23:30.33.29,(25.74,-29.77,;26.51,-31.1,;26.5,-32.64,;25.17,-31.86,;28.05,-31.1,;28.82,-32.42,;30.36,-32.43,;31.12,-31.1,;30.35,-29.77,;28.81,-29.77,;32.66,-31.09,;33.42,-32.43,;34.96,-32.43,;35.73,-31.1,;34.96,-29.76,;33.42,-29.76,;37.28,-31.1,;38.05,-32.43,;39.58,-32.44,;40.35,-31.11,;41.89,-31.11,;42.66,-32.45,;42.82,-29.88,;44.35,-29.9,;45.55,-28.63,;45.54,-27.14,;46.89,-26.66,;45.85,-27.9,;45.85,-29.48,;47.26,-30.05,;48.27,-28.77,;49.81,-28.77,;48.28,-27.24,;46.88,-29.12,;39.59,-29.77,;40.37,-28.44,;39.6,-27.1,;38.05,-27.09,;37.28,-28.43,;38.04,-29.76,)|
BDBM50433406 CS(=O)(=O)N1CCN(CC1)c1ccc(cc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c2ccccc12 |r,wU:23.24,wD:30.33,TLB:31:30:23.28.27:25,22:23:30.33.29:27.26.25,22:23:25:30.33.32,THB:29:30:23.28.27:25,29:28:25:30.33.32,32:30:23:27.26.25,32:26:23:30.33.29,(1.07,-35.62,;1.84,-36.95,;1.84,-38.49,;.51,-37.71,;3.39,-36.95,;4.15,-38.27,;5.69,-38.27,;6.46,-36.95,;5.69,-35.62,;4.15,-35.62,;7.99,-36.94,;8.76,-38.28,;10.3,-38.28,;11.07,-36.95,;10.29,-35.61,;8.76,-35.61,;12.61,-36.94,;13.38,-38.28,;14.91,-38.29,;15.69,-36.95,;17.23,-36.96,;18,-38.29,;18.15,-35.73,;19.69,-35.75,;20.88,-34.48,;20.87,-32.99,;22.22,-32.51,;21.18,-33.75,;21.19,-35.33,;22.59,-35.9,;23.61,-34.62,;25.15,-34.62,;23.62,-33.09,;22.21,-34.97,;14.92,-35.62,;15.7,-34.29,;14.94,-32.95,;13.38,-32.94,;12.61,-34.28,;13.37,-35.61,)|
BDBM50433407 CS(=O)(=O)N1CCN(CC1)c1ccc(cc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)c2ccccc12 |r,wU:23.24,wD:30.37,TLB:33:30:23.28.27:25,22:23:30.32.29:27.26.25,22:23:25:30.32.31,THB:29:30:23.28.27:25,29:28:25:30.32.31,31:30:23:27.26.25,31:26:23:30.32.29,(28.99,-37.06,;29.76,-38.38,;29.75,-39.92,;28.42,-39.15,;31.3,-38.39,;32.07,-39.71,;33.6,-39.71,;34.37,-38.38,;33.6,-37.05,;32.06,-37.06,;35.9,-38.38,;36.67,-39.72,;38.21,-39.72,;38.98,-38.38,;38.21,-37.04,;36.67,-37.05,;40.52,-38.38,;41.29,-39.72,;42.83,-39.72,;43.6,-38.39,;45.14,-38.4,;45.91,-39.73,;46.06,-37.16,;47.59,-37.19,;48.79,-35.92,;48.78,-34.43,;50.13,-33.95,;49.09,-35.19,;49.1,-36.77,;50.5,-37.34,;51.51,-36.06,;51.53,-34.53,;50.12,-36.41,;53.05,-36.06,;53.82,-34.73,;53.82,-37.39,;42.84,-37.06,;43.62,-35.73,;42.85,-34.38,;41.3,-34.38,;40.52,-35.71,;41.29,-37.05,)|
BDBM50433408 CC(C)(C)N1CCN(CC1)c1ccc(nc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c2ccccc12 |r,wU:23.24,wD:30.33,TLB:31:30:23.28.27:25,22:23:30.33.29:27.26.25,22:23:25:30.33.32,THB:29:30:23.28.27:25,29:28:25:30.33.32,32:30:23:27.26.25,32:26:23:30.33.29,(1.87,-44.23,;2.65,-45.56,;1.88,-46.9,;1.1,-45.55,;4.19,-45.56,;4.95,-46.88,;6.49,-46.88,;7.26,-45.55,;6.49,-44.22,;4.95,-44.23,;8.79,-45.55,;9.56,-44.22,;11.09,-44.21,;11.87,-45.55,;11.1,-46.89,;9.56,-46.89,;13.41,-45.55,;14.18,-46.89,;15.71,-46.89,;16.49,-45.56,;18.03,-45.57,;18.8,-46.9,;18.95,-44.33,;20.49,-44.36,;21.68,-43.08,;21.67,-41.6,;23.02,-41.12,;21.98,-42.35,;21.99,-43.94,;23.39,-44.5,;24.41,-43.23,;25.95,-43.23,;24.42,-41.7,;23.01,-43.57,;15.72,-44.23,;16.5,-42.9,;15.74,-41.55,;14.18,-41.55,;13.41,-42.88,;14.17,-44.22,)|
BDBM50433409 CC(=O)N1CCN(CC1)c1ccc(nc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c2ccccc12 |r,wU:22.23,wD:29.32,TLB:30:29:22.27.26:24,21:22:29.32.28:26.25.24,21:22:24:29.32.31,THB:28:29:22.27.26:24,28:27:24:29.32.31,31:29:22:26.25.24,31:25:22:29.32.28,(27.96,-44.51,;28.73,-45.83,;27.96,-47.17,;30.28,-45.84,;31.04,-47.16,;32.58,-47.16,;33.35,-45.83,;32.58,-44.5,;31.04,-44.51,;34.88,-45.83,;35.65,-44.5,;37.18,-44.49,;37.96,-45.83,;37.19,-47.17,;35.65,-47.17,;39.5,-45.83,;40.27,-47.17,;41.81,-47.17,;42.58,-45.84,;44.12,-45.85,;44.89,-47.18,;45.04,-44.61,;46.58,-44.64,;47.78,-43.36,;47.77,-41.88,;49.12,-41.4,;48.08,-42.63,;48.08,-44.22,;49.49,-44.78,;50.5,-43.51,;52.04,-43.51,;50.51,-41.98,;49.11,-43.85,;41.82,-44.51,;42.6,-43.18,;41.83,-41.83,;40.28,-41.83,;39.5,-43.16,;40.27,-44.5,)|
BDBM50433410 O[C@@]12CC3CC(C1)[C@H](NC(=O)N1CCN(c4ccc(cn4)N4CCN(CC4)S(=O)(=O)C4CC4)c4ccccc14)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7.39.40:4,8:7:1.6.41:40.3.4,8:7:4:1.6.2,THB:41:1:7.39.40:4,41:39:4:1.6.2,2:1:7:40.3.4,2:3:7:1.6.41,(26.68,-51.08,;25.14,-51.08,;25.15,-49.56,;23.75,-48.98,;22.41,-49.46,;22.41,-50.94,;23.74,-51.43,;21.22,-52.22,;19.68,-52.19,;18.76,-53.43,;19.53,-54.76,;17.22,-53.42,;16.44,-54.75,;14.91,-54.75,;14.14,-53.41,;12.6,-53.41,;11.82,-52.07,;10.28,-52.08,;9.52,-53.41,;10.29,-54.75,;11.83,-54.75,;7.98,-53.41,;7.22,-54.74,;5.68,-54.74,;4.91,-53.42,;5.67,-52.09,;7.22,-52.08,;3.37,-53.41,;3.36,-54.95,;2.03,-54.18,;2.6,-52.09,;2.59,-50.56,;1.26,-51.34,;14.9,-52.08,;14.14,-50.74,;14.91,-49.41,;16.47,-49.41,;17.23,-50.76,;16.45,-52.09,;22.72,-51.8,;22.71,-50.21,;24.12,-52.36,)|
BDBM50433411 CC(C)(C)N1CCN(CC1)c1ccc(nc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)c2ccccc12 |r,wU:23.24,wD:30.37,TLB:33:30:23.28.27:25,22:23:30.32.29:27.26.25,22:23:25:30.32.31,THB:29:30:23.28.27:25,29:28:25:30.32.31,31:30:23:27.26.25,31:26:23:30.32.29,(27.21,-52.3,;27.98,-53.63,;27.21,-54.97,;26.44,-53.63,;29.52,-53.63,;30.29,-54.95,;31.82,-54.95,;32.59,-53.63,;31.82,-52.3,;30.28,-52.3,;34.12,-53.62,;34.89,-52.29,;36.42,-52.29,;37.2,-53.63,;36.43,-54.96,;34.89,-54.96,;38.74,-53.62,;39.51,-54.96,;41.04,-54.97,;41.82,-53.63,;43.36,-53.64,;44.13,-54.97,;44.28,-52.41,;45.81,-52.44,;47.01,-51.16,;47,-49.68,;48.35,-49.2,;47.31,-50.43,;47.31,-52.02,;48.72,-52.58,;49.73,-51.3,;49.74,-49.78,;48.34,-51.65,;51.27,-51.3,;52.04,-52.64,;52.04,-49.97,;41.05,-52.3,;41.83,-50.97,;41.07,-49.63,;39.51,-49.62,;38.74,-50.96,;39.51,-52.29,)|
BDBM50433412 NC(=O)[C@@]12CC3CC(C1)[C@H](NC(=O)N1CCN(c4ccc(cn4)N4CCN(CC4)S(=O)(=O)C4CC4)c4ccccc14)C(C3)C2 |r,wU:9.10,wD:3.2,TLB:1:3:9.41.42:6,10:9:3.8.43:42.5.6,10:9:6:3.8.4,THB:43:3:9.41.42:6,43:41:6:3.8.4,4:3:9:42.5.6,4:5:9:3.8.43,(26.96,-60.09,;26.19,-58.76,;26.96,-57.43,;24.65,-58.76,;24.66,-57.23,;23.27,-56.65,;21.92,-57.13,;21.93,-58.62,;23.26,-59.11,;20.73,-59.89,;19.19,-59.87,;18.27,-61.1,;19.04,-62.44,;16.73,-61.1,;15.96,-62.43,;14.42,-62.43,;13.65,-61.09,;12.11,-61.09,;11.33,-59.75,;9.8,-59.75,;9.03,-61.08,;9.8,-62.42,;11.34,-62.42,;7.5,-61.09,;6.73,-62.42,;5.2,-62.41,;4.43,-61.09,;5.19,-59.76,;6.73,-59.76,;2.89,-61.09,;2.88,-62.63,;1.55,-61.85,;2.12,-59.77,;2.1,-58.24,;.78,-59.01,;14.42,-59.75,;13.65,-58.42,;14.43,-57.08,;15.98,-57.09,;16.75,-58.43,;15.97,-59.77,;22.23,-59.47,;22.23,-57.89,;23.64,-60.04,)|
BDBM50433400 COc1ccc(cc1)-c1cnc(nc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c2ccccc12 |r,wU:21.22,wD:28.31,TLB:20:21:31.27.28:25.24.23,20:21:23:31.28.30,29:28:21.26.25:23,THB:27:26:23:31.28.30,27:28:21.26.25:23,29:28:21:25.24.23,30:28:21:25.24.23,30:24:21:31.27.28,(.2,-12.39,;.98,-13.73,;2.52,-13.72,;3.29,-15.05,;4.83,-15.05,;5.59,-13.72,;4.83,-12.39,;3.28,-12.39,;7.13,-13.71,;7.9,-15.05,;9.44,-15.05,;10.21,-13.72,;9.43,-12.38,;7.9,-12.38,;11.76,-13.72,;12.53,-15.06,;14.06,-15.06,;14.84,-13.73,;16.38,-13.73,;17.15,-15.07,;17.3,-12.49,;18.84,-12.52,;20.04,-11.24,;20.03,-9.76,;21.38,-9.28,;20.34,-10.51,;20.35,-12.1,;21.75,-12.67,;22.77,-11.39,;24.31,-11.33,;22.78,-9.86,;21.37,-11.73,;14.07,-12.39,;14.85,-11.06,;14.09,-9.71,;12.53,-9.71,;11.76,-11.04,;12.52,-12.38,)|
BDBM50433402 COc1ccc(cc1)-c1cnc(nc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](C4)(C3)C(N)=O)c2ccccc12 |r,wU:21.22,wD:28.35,TLB:31:28:21.26.25:23,20:21:28.30.27:25.24.23,20:21:23:28.30.29,THB:27:28:21.26.25:23,27:26:23:28.30.29,29:28:21:25.24.23,29:24:21:28.30.27,(1.22,-19.65,;2,-20.98,;3.54,-20.98,;4.3,-22.3,;5.84,-22.3,;6.61,-20.98,;5.84,-19.65,;4.3,-19.65,;8.14,-20.97,;8.91,-22.31,;10.45,-22.31,;11.22,-20.98,;10.44,-19.64,;8.91,-19.64,;12.76,-20.97,;13.53,-22.31,;15.07,-22.32,;15.84,-20.98,;17.38,-20.99,;18.15,-22.32,;18.3,-19.76,;19.84,-19.78,;21.04,-18.5,;21.03,-17.02,;22.38,-16.54,;21.34,-17.78,;21.34,-19.36,;22.75,-19.93,;23.76,-18.65,;23.77,-17.12,;22.37,-19,;25.3,-18.65,;26.07,-19.98,;26.07,-17.31,;15.08,-19.65,;15.86,-18.32,;15.09,-16.97,;13.53,-16.97,;12.76,-18.31,;13.53,-19.64,)|
BDBM50433403 COc1ccc(cc1)-c1cnc(nc1)N1CCN(C(=O)N[C@H]2C3CC4CC2C[C@](C4)(C3)OC(N)=O)c2ccccc12 |r,wU:21.22,wD:28.35,TLB:31:28:21.26.25:23,20:21:28.30.27:25.24.23,20:21:23:28.30.29,THB:27:28:21.26.25:23,27:26:23:28.30.29,29:28:21:25.24.23,29:24:21:28.30.27,(27.37,-22.08,;28.15,-23.41,;29.69,-23.41,;30.45,-24.73,;31.99,-24.73,;32.76,-23.4,;31.99,-22.07,;30.45,-22.08,;34.29,-23.4,;35.06,-24.74,;36.6,-24.74,;37.37,-23.4,;36.59,-22.06,;35.06,-22.07,;38.91,-23.4,;39.68,-24.74,;41.22,-24.74,;41.99,-23.41,;43.53,-23.42,;44.3,-24.75,;44.45,-22.18,;45.99,-22.21,;47.19,-20.93,;47.18,-19.45,;48.53,-18.97,;47.49,-20.2,;47.49,-21.79,;48.9,-22.35,;49.91,-21.08,;49.92,-19.55,;48.52,-21.42,;51.45,-21.08,;52.22,-22.41,;53.76,-22.41,;51.45,-23.74,;41.22,-22.08,;42.01,-20.75,;41.24,-19.4,;39.68,-19.4,;38.91,-20.73,;39.68,-22.07,)|
BDBM50435691 Cn1c(nnc1C12CCC(CC1)(CC2)c1noc(n1)C(C)(F)F)-c1ccccc1C(F)(F)F
BDBM50437195 COc1cc(\C=C2/CCC\C(=C/c3ccc(OC4CCCCO4)c(OC)c3)C2=O)ccc1OC1CCCCO1
BDBM50437196 COc1cc(\C=C\C(=O)\C=C\c2ccc(OC3CCCCO3)c(OC)c2)ccc1OC1CCCCO1
BDBM50437197 Fc1ccc(\C=C2/CC\C(=C/c3ccc(F)cc3)C2=O)cc1
BDBM50437198 O=C(\C=C\c1ccc(OC2CCCCO2)cc1)/C=C/c1ccc(OC2CCCCO2)cc1
BDBM50437199 Fc1ccc(\C=C2/CCC\C(=C/c3ccc(F)cc3)C2=O)cc1
BDBM50437200 Brc1ccccc1\C=C1/CC\C(=C/c2ccccc2Br)C1=O
BDBM50437201 CN(C)CCCOc1ccc(\C=C2/CC\C(=C/c3ccc(OCCCN(C)C)cc3)C2=O)cc1
BDBM50437202 Brc1ccccc1\C=C1/CCC\C(=C/c2ccccc2Br)C1=O
BDBM50436987 C[C@@H]1CC(C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1)n1c2ccccc2[nH]c1=O |r|
BDBM50448696 O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OCC4(CC4)C#N)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:27:28.1.2,6:1:7.5.4:27,THB:6:5:27:28.1.2,2:1:7:4.3.27,2:3:7:28.6.1,0:1:7:4.3.27,0:1:7.5.4:27,(19.83,-18.54,;18.29,-18.57,;18.33,-17.04,;16.94,-16.44,;15.88,-17.65,;15.85,-19.24,;17.26,-19.83,;14.35,-19.63,;13.02,-20.41,;11.69,-19.64,;11.68,-18.1,;10.36,-20.42,;9.12,-19.49,;7.86,-20.38,;6.41,-19.88,;5.25,-20.89,;3.79,-20.39,;4.29,-18.93,;2.78,-19.23,;2.63,-21.4,;1.47,-22.41,;8.32,-21.85,;9.86,-21.88,;10.75,-23.13,;10.88,-24.66,;12.14,-23.78,;15.57,-18.38,;15.58,-16.89,;16.89,-18.89,)|
BDBM50437203 Brc1ccccc1\C=C\C(=O)\C=C\c1ccccc1Br
BDBM50438063 O=S1(=O)NC(O[C@@H]2CCCC[C@@H]12)=NC1CCCCC1 |r,w:12.14|
BDBM50438064 O=S1(=O)NC(O[C@H]2CCCC[C@@H]12)=NC1CCCCC1 |r,w:12.14|
BDBM50016983 [H][C@@]12CN(C[C@]1([H])[C@H]2C(O)=O)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(SC)n1 |r,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18|
BDBM50016984 [H][C@]12CCCC[C@@]1([H])N(CCC2)C(=O)c1csc(c1)C1CCN(CC1)C(=O)CCNS(C)(=O)=O |r|
BDBM50018759 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cccc(I)c1)n3C)C2(C)C |r|
BDBM50018760 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(Cc1ccccc1C(F)(F)F)n3C)C2(C)C |r|
BDBM50018761 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cc(Cl)ccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(16.87,-14.9,;16.87,-13.4,;18.16,-12.66,;18.16,-11.16,;16.87,-10.41,;16.45,-8.98,;15.58,-11.16,;15.58,-12.66,;14.16,-13.12,;13.7,-14.54,;13.28,-11.91,;11.73,-11.9,;10.97,-13.24,;9.43,-13.25,;8.66,-14.58,;8.65,-11.9,;9.43,-10.56,;10.97,-10.57,;11.75,-9.23,;14.16,-10.7,;13.68,-9.23,;17.73,-11.9,;19.22,-12.76,;19.22,-11.04,)|
BDBM50018769 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccc(F)cc1F)n3Cc1ccccc1)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.96,-10.25,;20.96,-8.75,;19.67,-8,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.95,-10.71,;16.5,-12.13,;16.08,-9.5,;14.53,-9.5,;13.77,-10.83,;12.23,-10.84,;11.45,-9.49,;9.91,-9.49,;12.23,-8.16,;13.77,-8.16,;14.55,-6.83,;16.96,-8.29,;16.48,-6.82,;17.51,-5.68,;19.01,-6,;20.04,-4.85,;19.56,-3.38,;18.04,-3.07,;17.02,-4.22,;20.53,-9.49,;22.02,-10.35,;22.02,-8.63,)|
BDBM50018793 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3Cc1ccccc1)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.96,-10.25,;20.96,-8.75,;19.67,-8,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.95,-10.71,;16.5,-12.13,;16.08,-9.5,;14.53,-9.5,;13.77,-10.83,;12.23,-10.84,;11.45,-9.49,;12.23,-8.16,;13.77,-8.16,;14.55,-6.83,;16.96,-8.29,;16.48,-6.82,;17.51,-5.68,;19.01,-6,;20.04,-4.85,;19.56,-3.38,;18.04,-3.07,;17.02,-4.22,;20.53,-9.49,;22.02,-10.35,;22.02,-8.63,)|
BDBM50018794 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3Cc1ccccc1)C2(C)C |r|
BDBM50018795 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1)n3CC)C2(C)C |r|
BDBM50018797 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1C(F)(F)F)n3C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;13.37,-6.66,;14.46,-5.57,;11.88,-6.27,;12.97,-5.16,;16.96,-8.3,;16.48,-6.83,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
BDBM50018798 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3C(C)C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;14.55,-6.83,;16.96,-8.3,;16.48,-6.83,;17.51,-5.68,;15.7,-5.48,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
BDBM50018799 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccc(F)cc1F)n3CCc1ccccc1)C2(C)C |r,wU:4.4,1.0,(16.88,-14.91,;16.88,-13.41,;18.18,-12.67,;18.18,-11.17,;16.89,-10.42,;16.46,-8.98,;15.59,-11.17,;15.59,-12.67,;14.17,-13.14,;13.71,-14.55,;13.29,-11.92,;11.75,-11.92,;10.98,-13.26,;9.44,-13.26,;8.66,-11.91,;7.11,-11.91,;9.44,-10.58,;10.98,-10.58,;11.76,-9.24,;14.17,-10.71,;13.69,-9.24,;14.72,-8.09,;14.24,-6.63,;15.26,-5.48,;14.77,-4.02,;13.26,-3.71,;12.23,-4.88,;12.73,-6.33,;17.75,-11.92,;19.24,-12.77,;19.24,-11.05,)|
BDBM50018802 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(22.13,-16.72,;22.13,-15.22,;23.42,-14.48,;23.42,-12.98,;22.13,-12.23,;21.71,-10.79,;20.84,-12.98,;20.84,-14.48,;19.42,-14.94,;18.96,-16.36,;18.54,-13.73,;16.99,-13.72,;16.23,-12.39,;14.69,-12.38,;13.91,-13.72,;14.69,-15.07,;16.23,-15.06,;17.01,-16.4,;19.42,-12.52,;18.94,-11.05,;22.99,-13.72,;24.49,-14.58,;24.49,-12.86,)|
BDBM50018803 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(Cc1cccc(c1)-c1ccccc1C)n3C)C2(C)C |r|
BDBM50018804 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3CCC)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;14.55,-6.83,;16.96,-8.3,;16.48,-6.83,;17.51,-5.68,;17.04,-4.21,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
BDBM50018806 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccc1F)n3CC=C)C2(C)C |r,wU:4.4,1.0,(19.67,-12.49,;19.67,-10.99,;20.97,-10.25,;20.97,-8.75,;19.67,-8.01,;19.25,-6.57,;18.38,-8.75,;18.38,-10.25,;16.96,-10.72,;16.5,-12.13,;16.09,-9.5,;14.54,-9.5,;13.78,-10.84,;12.24,-10.84,;11.46,-9.5,;12.23,-8.16,;13.78,-8.16,;14.55,-6.83,;16.96,-8.3,;16.48,-6.83,;17.51,-5.68,;17.04,-4.21,;20.54,-9.5,;22.03,-10.35,;22.03,-8.64,)|
BDBM50018807 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1cccc(OC)c1)n3C)C2(C)C |r|
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BDBM50018812 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1ccccn1)n3C)C2(C)C |r|
BDBM50018813 [H][C@@]12CC[C@@](C)(c3c1c(=O)n(-c1c(Cl)cccc1Cl)n3C)C2(C)C |r,wU:4.4,1.0,(15.18,-8.38,;15.18,-6.88,;16.48,-6.13,;16.48,-4.64,;15.18,-3.89,;14.76,-2.45,;13.89,-4.64,;13.89,-6.13,;12.47,-6.6,;12.01,-8.01,;11.59,-5.39,;10.05,-5.38,;9.29,-4.05,;10.06,-2.71,;7.74,-4.04,;6.97,-5.38,;7.75,-6.72,;9.29,-6.72,;10.06,-8.06,;12.47,-4.18,;11.99,-2.71,;16.05,-5.38,;17.54,-6.24,;17.54,-4.52,)|
BDBM50018814 [H][C@@]12CC[C@@](C)(c3nn(c(OC)c13)-c1ccc(C)cc1)C2(C)C |r|