smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1nccc(CNC2CCC2)c1F 675069286 537782001 /nfs/dbraw/zinc/78/20/01/537782001.db2.gz FJBGTNDWDOXJKS-UHFFFAOYSA-N 0 3 198.216 2.002 50 0 AEAAHN CC(C)C(NCc1cc[nH]n1)C(C)C 388813176 538437770 /nfs/dbraw/zinc/43/77/70/538437770.db2.gz QCXLTJXYWDLFNY-UHFFFAOYSA-N 0 3 195.310 2.180 50 0 AEAAHN Cc1nc2c3c(ccc2[nH]1)NCCC3 952876140 757570616 /nfs/dbraw/zinc/57/06/16/757570616.db2.gz BYTRJOHRBDYREL-UHFFFAOYSA-N 0 3 187.246 2.229 50 0 AEAAHN Cc1cc2c(cc1Cl)[C@@H](N)CO2 104674614 573166387 /nfs/dbraw/zinc/16/63/87/573166387.db2.gz SXAPRIFRYFMVSC-QMMMGPOBSA-N 0 3 183.638 2.041 50 0 AEAAHN Cc1ccc([C@@H](F)CN)cc1C 108286806 573727984 /nfs/dbraw/zinc/72/79/84/573727984.db2.gz LJRGIBLPPADDQK-JTQLQIEISA-N 0 3 167.227 2.273 50 0 AEAAHN Cc1ccc([C@H](F)CN)cc1C 108286804 573730737 /nfs/dbraw/zinc/73/07/37/573730737.db2.gz LJRGIBLPPADDQK-SNVBAGLBSA-N 0 3 167.227 2.273 50 0 AEAAHN CCC1Oc2ccc(F)cc2C1=O 113208521 574047566 /nfs/dbraw/zinc/04/75/66/574047566.db2.gz OOVMTXNSIASOJE-QMMMGPOBSA-N 0 3 180.178 2.179 50 0 AEAAHN CCC1Oc2c(OC)cccc2C1=O 113208495 574047681 /nfs/dbraw/zinc/04/76/81/574047681.db2.gz MJVRYIDLDZOWGU-QMMMGPOBSA-N 0 3 192.214 2.049 50 0 AEAAHN CCC1Oc2c(F)cc(F)cc2C1=O 113208538 574048002 /nfs/dbraw/zinc/04/80/02/574048002.db2.gz BUHIZQWVQHMSDS-QMMMGPOBSA-N 0 3 198.168 2.319 50 0 AEAAHN CCC1CCC(N2CCOCC2)CC1 214736 674076050 /nfs/dbraw/zinc/07/60/50/674076050.db2.gz UXPACUHPXVTRQE-UHFFFAOYSA-N 0 3 197.322 2.287 50 0 AEAAHN c1ccn2c(C3CC3)ncc2c1 245197899 571793342 /nfs/dbraw/zinc/79/33/42/571793342.db2.gz DBVWFKFSJSQZDG-UHFFFAOYSA-N 0 3 158.204 2.212 50 0 AEAAHN c1ccc2c3c(oc2c1)CCNC3 38313040 571844116 /nfs/dbraw/zinc/84/41/16/571844116.db2.gz OGOWMVYFFWEWQT-UHFFFAOYSA-N 0 3 173.215 2.079 50 0 AEAAHN CC1Oc2ccc(Cl)cc2C1=O 49850986 572822810 /nfs/dbraw/zinc/82/28/10/572822810.db2.gz FPMXLCAGUDHBRV-YFKPBYRVSA-N 0 3 182.606 2.304 50 0 AEAAHN CCC1(NCc2cc(C)no2)CCC1 389298754 572885768 /nfs/dbraw/zinc/88/57/68/572885768.db2.gz HVVWDXOOXXSHDI-UHFFFAOYSA-N 0 3 194.278 2.405 50 0 AEAAHN Cc1cc2c(cc1Cl)[C@H](N)CO2 104672888 573163847 /nfs/dbraw/zinc/16/38/47/573163847.db2.gz SXAPRIFRYFMVSC-MRVPVSSYSA-N 0 3 183.638 2.041 50 0 AEAAHN CCC1Oc2ccc(F)cc2C1=O 82759543 573175028 /nfs/dbraw/zinc/17/50/28/573175028.db2.gz OOVMTXNSIASOJE-MRVPVSSYSA-N 0 3 180.178 2.179 50 0 AEAAHN CCC1Oc2cc(F)cc(F)c2C1=O 82759590 573175135 /nfs/dbraw/zinc/17/51/35/573175135.db2.gz SHYXFXRFOPCMBI-SSDOTTSWSA-N 0 3 198.168 2.319 50 0 AEAAHN CCC1Oc2c(F)cc(F)cc2C1=O 82759550 573175650 /nfs/dbraw/zinc/17/56/50/573175650.db2.gz BUHIZQWVQHMSDS-MRVPVSSYSA-N 0 3 198.168 2.319 50 0 AEAAHN CCC1Oc2c(OC)cccc2C1=O 82759535 573176514 /nfs/dbraw/zinc/17/65/14/573176514.db2.gz MJVRYIDLDZOWGU-MRVPVSSYSA-N 0 3 192.214 2.049 50 0 AEAAHN CCC1Oc2c(ccc(F)c2F)C1=O 82759591 573176715 /nfs/dbraw/zinc/17/67/15/573176715.db2.gz QSTJKUOMXYVZLM-SSDOTTSWSA-N 0 3 198.168 2.319 50 0 AEAAHN CCC1Oc2c(F)ccc(F)c2C1=O 82759593 573177139 /nfs/dbraw/zinc/17/71/39/573177139.db2.gz SLMBEKLCRFQGSW-SSDOTTSWSA-N 0 3 198.168 2.319 50 0 AEAAHN CCC1Oc2c(F)cccc2C1=O 82759536 573178649 /nfs/dbraw/zinc/17/86/49/573178649.db2.gz SBXYCPBWILXJRW-MRVPVSSYSA-N 0 3 180.178 2.179 50 0 AEAAHN C[C@H](N)c1cc(-c2ccccc2)on1 83409266 573484952 /nfs/dbraw/zinc/48/49/52/573484952.db2.gz IHUJKBJQQBXPNV-QMMMGPOBSA-N 0 3 188.230 2.361 50 0 AEAAHN Cc1ccc(F)c([C@H](C)N)c1F 95684759 573556871 /nfs/dbraw/zinc/55/68/71/573556871.db2.gz BQMQHQLWIVKOLZ-LURJTMIESA-N 0 3 171.190 2.293 50 0 AEAAHN CN[C@H](C)c1ccc(Cl)cn1 87286128 573863299 /nfs/dbraw/zinc/86/32/99/573863299.db2.gz VUBSUCPNROIAGJ-ZCFIWIBFSA-N 0 3 170.643 2.015 50 0 AEAAHN NC1(c2cc(F)c(F)cc2F)CC1 104469889 573996856 /nfs/dbraw/zinc/99/68/56/573996856.db2.gz VCIVYIULZCKYGM-UHFFFAOYSA-N 0 3 187.164 2.052 50 0 AEAAHN CCC1Oc2cc(F)cc(F)c2C1=O 113208654 574046736 /nfs/dbraw/zinc/04/67/36/574046736.db2.gz SHYXFXRFOPCMBI-ZETCQYMHSA-N 0 3 198.168 2.319 50 0 AEAAHN CCC1Oc2c(F)cccc2C1=O 113208499 574047114 /nfs/dbraw/zinc/04/71/14/574047114.db2.gz SBXYCPBWILXJRW-QMMMGPOBSA-N 0 3 180.178 2.179 50 0 AEAAHN CCC1Oc2c(F)ccc(F)c2C1=O 113208663 574047237 /nfs/dbraw/zinc/04/72/37/574047237.db2.gz SLMBEKLCRFQGSW-ZETCQYMHSA-N 0 3 198.168 2.319 50 0 AEAAHN CCC1Oc2c(ccc(F)c2F)C1=O 113208657 574047282 /nfs/dbraw/zinc/04/72/82/574047282.db2.gz QSTJKUOMXYVZLM-ZETCQYMHSA-N 0 3 198.168 2.319 50 0 AEAAHN c1coc([C@@H]2NCC23CCC3)c1 299805327 487139441 /nfs/dbraw/zinc/13/94/41/487139441.db2.gz JCVSXUVOBGFGEF-VIFPVBQESA-N 0 3 163.220 2.094 50 0 AEAAHN c1coc([C@H]2NCC23CCC3)c1 299805326 487139511 /nfs/dbraw/zinc/13/95/11/487139511.db2.gz JCVSXUVOBGFGEF-SECBINFHSA-N 0 3 163.220 2.094 50 0 AEAAHN CC[C@H](N)c1cc(F)ccc1OC 20470550 582703879 /nfs/dbraw/zinc/70/38/79/582703879.db2.gz VGBNOCWJQXZQGH-VIFPVBQESA-N 0 3 183.226 2.244 50 0 AEAAHN CC[C@@H](N)c1cc(F)ccc1OC 20470549 582704095 /nfs/dbraw/zinc/70/40/95/582704095.db2.gz VGBNOCWJQXZQGH-SECBINFHSA-N 0 3 183.226 2.244 50 0 AEAAHN c1cc(N2CCCCC2)ccn1 331742 132178509 /nfs/dbraw/zinc/17/85/09/132178509.db2.gz MTPBUCCXRGSDCR-UHFFFAOYSA-N 0 3 162.236 2.072 50 0 in-vitro AEAAHN NCc1ccccc1N1CCCCC1 158930 132178516 /nfs/dbraw/zinc/17/85/16/132178516.db2.gz VNNYEXSABSADDW-UHFFFAOYSA-N 0 3 190.290 2.136 50 0 in-vitro AEAAHN CC1CCN(c2ccncc2)CC1 5192042 132181413 /nfs/dbraw/zinc/18/14/13/132181413.db2.gz FGWQRDGADJMULT-UHFFFAOYSA-N 0 3 176.263 2.318 50 0 AEAAHN Cc1cc(CN)c(C(F)(F)F)o1 158512 342929774 /nfs/dbraw/zinc/92/97/74/342929774.db2.gz ROYYYTOVBUUPDX-UHFFFAOYSA-N 0 3 179.141 2.066 50 0 in-vitro AEAAHN Cc1ccc(C)n1-c1ccncc1 198129 342931682 /nfs/dbraw/zinc/93/16/82/342931682.db2.gz JSXRQETUPRRBJE-UHFFFAOYSA-N 0 3 172.231 2.489 50 0 AEAAHN C[C@]12NCC[C@]1(C)c1ccccc1N2 270802 342932435 /nfs/dbraw/zinc/93/24/35/342932435.db2.gz YRGOWDBYXNBWFD-VXGBXAGGSA-N 0 3 188.274 2.079 50 0 biogenic AEAAHN COc1ccccc1CN1CCCC1 277440 342932883 /nfs/dbraw/zinc/93/28/83/342932883.db2.gz ISUHSQYAFAENJM-UHFFFAOYSA-N 0 3 191.274 2.291 50 0 AEAAHN CN(C)Cc1c[nH]c2cccc(F)c12 2572394 342978128 /nfs/dbraw/zinc/97/81/28/342978128.db2.gz GPYAFVBWLYCAMD-UHFFFAOYSA-N 0 3 192.237 2.369 50 0 in-vitro AEAAHN C[C@H](N)c1ccc(Cl)s1 3705313 342983681 /nfs/dbraw/zinc/98/36/81/342983681.db2.gz POVBCAPIAGIBEW-BYPYZUCNSA-N 0 3 161.657 2.421 50 0 in-vitro AEAAHN Cc1ccc(CNC(C)C)o1 4298821 342990401 /nfs/dbraw/zinc/99/04/01/342990401.db2.gz MLJWSCJPKNQKOG-UHFFFAOYSA-N 0 3 153.225 2.086 50 0 in-vitro AEAAHN Cc1nc2cc(C)c(O)c(C)c2[nH]1 5401884 343002326 /nfs/dbraw/zinc/00/23/26/343002326.db2.gz YWRGTBMBSBRLRH-UHFFFAOYSA-N 0 3 176.219 2.194 50 0 AEAAHN Cc1ccc([C@H](N)c2cccnc2)cc1 6677929 343016071 /nfs/dbraw/zinc/01/60/71/343016071.db2.gz AKNMQRAKXSIYTE-ZDUSSCGKSA-N 0 3 198.269 2.438 50 0 AEAAHN CC[C@@H](N)c1nc(C)c(C)s1 11631721 343023538 /nfs/dbraw/zinc/02/35/38/343023538.db2.gz HOXJDEYOCZAXRB-SSDOTTSWSA-N 0 3 170.281 2.170 50 0 in-vitro AEAAHN Cc1csc([C@H](N)CC(C)C)n1 11631839 343023574 /nfs/dbraw/zinc/02/35/74/343023574.db2.gz TWPQNUCUVNAICC-MRVPVSSYSA-N 0 3 184.308 2.497 50 0 AEAAHN Cc1ccc([C@@H]2CCCN2C)cn1 13444117 343034760 /nfs/dbraw/zinc/03/47/60/343034760.db2.gz SWNIAVIKMKSDBJ-NSHDSACASA-N 0 3 176.263 2.157 50 0 in-vitro AEAAHN CC[C@@H](N)c1nc2cc(C)ccc2[nH]1 19088299 343049410 /nfs/dbraw/zinc/04/94/10/343049410.db2.gz UAUIXCLRTQDOOJ-MRVPVSSYSA-N 0 3 189.262 2.281 50 0 in-vitro AEAAHN CCCNCc1ccc(C)o1 19514571 343057255 /nfs/dbraw/zinc/05/72/55/343057255.db2.gz VZWAFXJLGBCIRK-UHFFFAOYSA-N 0 3 153.225 2.088 50 0 AEAAHN CC[C@H](N)c1cc(F)ccc1F 19969434 343065742 /nfs/dbraw/zinc/06/57/42/343065742.db2.gz IUWLMRUTNCGJPI-VIFPVBQESA-N 0 3 171.190 2.375 50 0 in-vitro AEAAHN CC[C@@H](N)c1cc(F)ccc1F 19969433 343065744 /nfs/dbraw/zinc/06/57/44/343065744.db2.gz IUWLMRUTNCGJPI-SECBINFHSA-N 0 3 171.190 2.375 50 0 in-vitro AEAAHN CC1(C)C[C@H](N)c2cc(F)ccc2O1 21987214 343077155 /nfs/dbraw/zinc/07/71/55/343077155.db2.gz LLWCBPNSRBRTGN-VIFPVBQESA-N 0 3 195.237 2.387 50 0 AEAAHN Cc1ccc([C@H](C)NC2CC2)o1 22174886 343080291 /nfs/dbraw/zinc/08/02/91/343080291.db2.gz LDPCGLJPVDMZDK-QMMMGPOBSA-N 0 3 165.236 2.401 50 0 AEAAHN CCCCNc1ccncc1 21521095 343075622 /nfs/dbraw/zinc/07/56/22/343075622.db2.gz ZKROIIKNWZGVTE-UHFFFAOYSA-N 0 3 150.225 2.294 50 0 in-vitro AEAAHN C[C@H]1CN(C(C)(C)C)[C@H](C)CC1=O 22205468 343080892 /nfs/dbraw/zinc/08/08/92/343080892.db2.gz XUNSWMLOUXQOJP-DTWKUNHWSA-N 0 3 183.295 2.084 50 0 AEAAHN C[C@H]1CCCN(Cc2cccnc2)C1 23281370 343083424 /nfs/dbraw/zinc/08/34/24/343083424.db2.gz JMPSDJQPJOLPOA-NSHDSACASA-N 0 3 190.290 2.314 50 0 AEAAHN CC(C)Cc1nc2ccc(N)cc2[nH]1 32500365 343102304 /nfs/dbraw/zinc/10/23/04/343102304.db2.gz RJLQCCDURNZGNW-UHFFFAOYSA-N 0 3 189.262 2.344 50 0 AEAAHN Cc1cc2nccc(N)c2cc1C 32099409 343097601 /nfs/dbraw/zinc/09/76/01/343097601.db2.gz RVSUQWRJJVMGPB-UHFFFAOYSA-N 0 3 172.231 2.434 50 0 in-vitro AEAAHN Cc1ccc([C@@H]2OCCN[C@H]2C)cc1 36965092 343156965 /nfs/dbraw/zinc/15/69/65/343156965.db2.gz NWNCIXFIIDVRKE-CMPLNLGQSA-N 0 3 191.274 2.044 50 0 AEAAHN CC[C@H]1NCCO[C@H]1c1ccccc1 37405138 343167800 /nfs/dbraw/zinc/16/78/00/343167800.db2.gz DOMAVIHZFHQQHF-NEPJUHHUSA-N 0 3 191.274 2.126 50 0 AEAAHN Cc1cc(CN2CCC[C@H](C)C2)on1 40013565 343214697 /nfs/dbraw/zinc/21/46/97/343214697.db2.gz SUOJFBJOAUTTOI-VIFPVBQESA-N 0 3 194.278 2.215 50 0 AEAAHN CC[C@](C)(N)c1nc(C)cs1 41059530 343229692 /nfs/dbraw/zinc/22/96/92/343229692.db2.gz IENJVAGPJNDVCO-QMMMGPOBSA-N 0 3 170.281 2.035 50 0 in-vitro AEAAHN Cc1cc(C)c2oc(C)c(O)c2c1 43633209 343257410 /nfs/dbraw/zinc/25/74/10/343257410.db2.gz GXMKKWHWGDCHSC-MRVPVSSYSA-N 0 3 176.215 2.267 50 0 AEAAHN Cc1cccnc1[C@H](N)C(C)C 49850122 343277348 /nfs/dbraw/zinc/27/73/48/343277348.db2.gz UIAXRTSXHFFHTJ-SECBINFHSA-N 0 3 164.252 2.046 50 0 in-vitro AEAAHN Cc1cccnc1[C@@H](N)C(C)(C)C 52232269 343302668 /nfs/dbraw/zinc/30/26/68/343302668.db2.gz YYCWWTRKRRLKER-SNVBAGLBSA-N 0 3 178.279 2.436 50 0 AEAAHN Cc1cnc([C@@H]2CCCCN2)s1 54158977 343318939 /nfs/dbraw/zinc/31/89/39/343318939.db2.gz XCHXNLPEYKHWFK-QMMMGPOBSA-N 0 3 182.292 2.266 50 0 AEAAHN CC[C@@H](COC)NCc1cccs1 70623749 343506976 /nfs/dbraw/zinc/50/69/76/343506976.db2.gz DUSMKIQAVAOXFS-VIFPVBQESA-N 0 3 199.319 2.263 50 0 AEAAHN CC1(C)C[C@H](N)c2ccc(F)cc2O1 72265795 343567953 /nfs/dbraw/zinc/56/79/53/343567953.db2.gz YWKAMJZSIYJVPP-VIFPVBQESA-N 0 3 195.237 2.387 50 0 in-vitro AEAAHN CC(C)N[C@@H]1CCCc2cccnc21 85789432 343647742 /nfs/dbraw/zinc/64/77/42/343647742.db2.gz MMIUIJWTEXAJOA-LLVKDONJSA-N 0 3 190.290 2.457 50 0 in-vitro AEAAHN C[C@H](N)c1nc(-c2ccccc2)c[nH]1 95483613 343683880 /nfs/dbraw/zinc/68/38/80/343683880.db2.gz XQFMQMXJXWTGON-QMMMGPOBSA-N 0 3 187.246 2.096 50 0 AEAAHN C/C(Cl)=C/CN1CCCC1 2864806 166055373 /nfs/dbraw/zinc/05/53/73/166055373.db2.gz RLERGDRCKGZICS-YWEYNIOJSA-N 0 3 159.660 2.225 50 0 AEAAHN C1=CCN(Cc2ccccc2)C1 2539471 166075595 /nfs/dbraw/zinc/07/55/95/166075595.db2.gz LRFHKHHUKGZIGE-UHFFFAOYSA-N 0 3 159.232 2.058 50 0 in-vitro AEAAHN C1=CCN(Cc2ccccc2)CC1 33944945 166076759 /nfs/dbraw/zinc/07/67/59/166076759.db2.gz SIRJFTFGHZXRRZ-UHFFFAOYSA-N 0 3 173.259 2.449 50 0 in-vitro AEAAHN C1=C[C@H]2C[C@@H]1N(Cc1ccccc1)C2 12505376 166079240 /nfs/dbraw/zinc/07/92/40/166079240.db2.gz LXICLGVNNWLLTE-QWHCGFSZSA-N 0 3 185.270 2.447 50 0 AEAAHN C1=C[C@H]2C[C@@H]1CN2Cc1ccccc1 2556249 166080238 /nfs/dbraw/zinc/08/02/38/166080238.db2.gz LXICLGVNNWLLTE-OLZOCXBDSA-N 0 3 185.270 2.447 50 0 AEAAHN C1CCC(NC2=NCCS2)CC1 12341819 166087734 /nfs/dbraw/zinc/08/77/34/166087734.db2.gz SGMNKDCGMQDDCB-UHFFFAOYSA-N 0 3 184.308 2.012 50 0 in-vitro AEAAHN C1CCCC(N2CCOCC2)CCC1 55292545 166089883 /nfs/dbraw/zinc/08/98/83/166089883.db2.gz VOJKDISWXZMEPW-UHFFFAOYSA-N 0 3 197.322 2.432 50 0 AEAAHN C1CCCC(N2CCOCC2)CC1 34161438 166090341 /nfs/dbraw/zinc/09/03/41/166090341.db2.gz OANBWYYAUQHQFP-UHFFFAOYSA-N 0 3 183.295 2.041 50 0 AEAAHN C=Cc1ccc(CN(C)C)cc1 2555296 166223020 /nfs/dbraw/zinc/22/30/20/166223020.db2.gz XQBHAZDVLGNSOJ-UHFFFAOYSA-N 0 3 161.248 2.391 50 0 AEAAHN CC(=N)CC(=O)c1ccccc1 3165011 166229837 /nfs/dbraw/zinc/22/98/37/166229837.db2.gz OLWROYKZQAIZRX-UHFFFAOYSA-N 0 3 161.204 2.299 50 0 AEAAHN CC(=O)CCN(C)Cc1ccccc1 47979798 166242589 /nfs/dbraw/zinc/24/25/89/166242589.db2.gz QXXVHCSAINGHIK-UHFFFAOYSA-N 0 3 191.274 2.098 50 0 in-vitro AEAAHN CC(C)(C)CNCc1ccco1 26511104 166354372 /nfs/dbraw/zinc/35/43/72/166354372.db2.gz DMOBFJDABFTADF-UHFFFAOYSA-N 0 3 167.252 2.415 50 0 AEAAHN CC(C)(C)N1CCN(C(C)(C)C)CC1 22593303 166358456 /nfs/dbraw/zinc/35/84/56/166358456.db2.gz SLRQZQPUXWCTDN-UHFFFAOYSA-N 0 3 198.354 2.201 50 0 AEAAHN CC(C)(C)NCc1ccco1 6882609 166364830 /nfs/dbraw/zinc/36/48/30/166364830.db2.gz IJNBNJINCKLJFU-UHFFFAOYSA-N 0 3 153.225 2.168 50 0 AEAAHN CC(C)(C)Nc1ccncc1 82712683 166367256 /nfs/dbraw/zinc/36/72/56/166367256.db2.gz AJAXVUZVKSSAAU-UHFFFAOYSA-N 0 3 150.225 2.292 50 0 AEAAHN CC(C)(C)Oc1ccccc1CN 20506836 166374918 /nfs/dbraw/zinc/37/49/18/166374918.db2.gz IIDFZEBQIQFAQR-UHFFFAOYSA-N 0 3 179.263 2.323 50 0 in-vitro AEAAHN CC(C)(C)c1cc(CN)co1 49581127 166382779 /nfs/dbraw/zinc/38/27/79/166382779.db2.gz WMURNAVQLKVHGG-UHFFFAOYSA-N 0 3 153.225 2.036 50 0 in-vitro AEAAHN CC(C)(C)c1nc2ccc(N)cc2[nH]1 2650260 166389008 /nfs/dbraw/zinc/38/90/08/166389008.db2.gz SLZVZHKZDFTTJL-UHFFFAOYSA-N 0 3 189.262 2.443 50 0 in-vitro AEAAHN CC(C)CNCc1ccco1 6883668 166471097 /nfs/dbraw/zinc/47/10/97/166471097.db2.gz ZKSHFBNCIZSCPU-UHFFFAOYSA-N 0 3 153.225 2.025 50 0 in-vitro AEAAHN CC(C)C[C@@H](N)c1ccccn1 37466283 166486755 /nfs/dbraw/zinc/48/67/55/166486755.db2.gz CQQSJHCEEUYAOK-SECBINFHSA-N 0 3 164.252 2.128 50 0 in-vitro AEAAHN CC(C)Oc1ccccc1[C@@H](C)N 22176056 166563784 /nfs/dbraw/zinc/56/37/84/166563784.db2.gz OFGMBEPFKXAJKV-SECBINFHSA-N 0 3 179.263 2.494 50 0 in-vitro AEAAHN CC1(C)C[C@@H](N)c2ccc(F)cc2O1 72265796 166685668 /nfs/dbraw/zinc/68/56/68/166685668.db2.gz YWKAMJZSIYJVPP-SECBINFHSA-N 0 3 195.237 2.387 50 0 in-vitro AEAAHN CCCC[C@@H](N)c1ccccn1 53816973 166916833 /nfs/dbraw/zinc/91/68/33/166916833.db2.gz KZQIWHPNHAHKQG-SECBINFHSA-N 0 3 164.252 2.272 50 0 AEAAHN CCCC[C@H](N)c1ccccn1 53816972 166927031 /nfs/dbraw/zinc/92/70/31/166927031.db2.gz KZQIWHPNHAHKQG-VIFPVBQESA-N 0 3 164.252 2.272 50 0 AEAAHN CCCOc1cc(C)ccc1CN 51581039 167016077 /nfs/dbraw/zinc/01/60/77/167016077.db2.gz FOXKWMVTXWCZIZ-UHFFFAOYSA-N 0 3 179.263 2.243 50 0 in-vitro AEAAHN CCCOc1ccc2c(c1)CCNC2 70622185 167020186 /nfs/dbraw/zinc/02/01/86/167020186.db2.gz KLIFEOWIBMQNNT-UHFFFAOYSA-N 0 3 191.274 2.121 50 0 in-vitro AEAAHN CCCOc1ccccc1[C@@H](C)N 19092166 167020741 /nfs/dbraw/zinc/02/07/41/167020741.db2.gz YMYIRGXYTSENMW-SECBINFHSA-N 0 3 179.263 2.495 50 0 in-vitro AEAAHN CCCOc1ccccc1[C@H](C)N 19092170 167022161 /nfs/dbraw/zinc/02/21/61/167022161.db2.gz YMYIRGXYTSENMW-VIFPVBQESA-N 0 3 179.263 2.495 50 0 in-vitro AEAAHN CCC[C@@H](C)[C@H]1NCCCS1 19925225 167037669 /nfs/dbraw/zinc/03/76/69/167037669.db2.gz RTGSJOUFKVMUFN-BDAKNGLRSA-N 0 3 173.325 2.475 50 0 AEAAHN CCC[C@@H](C)[C@@H]1NCCCS1 19925221 167037998 /nfs/dbraw/zinc/03/79/98/167037998.db2.gz RTGSJOUFKVMUFN-RKDXNWHRSA-N 0 3 173.325 2.475 50 0 AEAAHN CCC[C@@H](NC)C(=O)c1ccccc1 71746284 167047303 /nfs/dbraw/zinc/04/73/03/167047303.db2.gz WLIWIUNEJRETFX-LLVKDONJSA-N 0 3 191.274 2.257 50 0 in-vitro AEAAHN CCC[C@@H](NC)c1ccccn1 37467446 167048577 /nfs/dbraw/zinc/04/85/77/167048577.db2.gz VBLRXHGJUDACMA-SECBINFHSA-N 0 3 164.252 2.142 50 0 in-vitro AEAAHN CCC[C@H](C)[C@H]1NCCCS1 19925226 167072465 /nfs/dbraw/zinc/07/24/65/167072465.db2.gz RTGSJOUFKVMUFN-IUCAKERBSA-N 0 3 173.325 2.475 50 0 AEAAHN CCC[C@H](C)[C@@H]1NCCCS1 19925223 167074558 /nfs/dbraw/zinc/07/45/58/167074558.db2.gz RTGSJOUFKVMUFN-DTWKUNHWSA-N 0 3 173.325 2.475 50 0 AEAAHN CCC[C@H](NC)c1ccccn1 37467444 167082178 /nfs/dbraw/zinc/08/21/78/167082178.db2.gz VBLRXHGJUDACMA-VIFPVBQESA-N 0 3 164.252 2.142 50 0 in-vitro AEAAHN CCC[C@H](NC)C(=O)c1ccccc1 71746283 167083433 /nfs/dbraw/zinc/08/34/33/167083433.db2.gz WLIWIUNEJRETFX-NSHDSACASA-N 0 3 191.274 2.257 50 0 in-vitro AEAAHN CCCc1cc([C@H]2CCCN2)no1 12397626 167102889 /nfs/dbraw/zinc/10/28/89/167102889.db2.gz IAUIEWRFLJGUJS-SECBINFHSA-N 0 3 180.251 2.052 50 0 AEAAHN CCCc1cc([C@@H]2CCCN2)no1 12397624 167103012 /nfs/dbraw/zinc/10/30/12/167103012.db2.gz IAUIEWRFLJGUJS-VIFPVBQESA-N 0 3 180.251 2.052 50 0 AEAAHN CCCc1nc2ccc(N)cc2[nH]1 10338351 167113523 /nfs/dbraw/zinc/11/35/23/167113523.db2.gz YDCYVATUNIDYNB-UHFFFAOYSA-N 0 3 175.235 2.098 50 0 AEAAHN CCN(/C=C/N(CC)CC)CC 3070168 167123837 /nfs/dbraw/zinc/12/38/37/167123837.db2.gz OSAXUDJOIOXQFR-MDZDMXLPSA-N 0 3 170.300 2.141 50 0 AEAAHN CCN(CC)Cc1cc(F)ccc1N 35308363 167170075 /nfs/dbraw/zinc/17/00/75/167170075.db2.gz UVAASPKLGHIKRI-UHFFFAOYSA-N 0 3 196.269 2.250 50 0 AEAAHN CCN(CC)Cc1ccc(C=O)cc1 20608625 167170302 /nfs/dbraw/zinc/17/03/02/167170302.db2.gz RXQRWFHYALUBCC-UHFFFAOYSA-N 0 3 191.274 2.341 50 0 AEAAHN CCN(CC)Cc1cccc(O)c1 62183981 167170948 /nfs/dbraw/zinc/17/09/48/167170948.db2.gz ORYMNFIEKDSDEM-UHFFFAOYSA-N 0 3 179.263 2.234 50 0 AEAAHN CCN(CC)[C@H](CN)c1ccsc1 22173553 167173250 /nfs/dbraw/zinc/17/32/50/167173250.db2.gz LMACEHBBGMXZMU-SNVBAGLBSA-N 0 3 198.335 2.090 50 0 AEAAHN CCN(CC)[C@H](CN)c1cccs1 19795689 167173371 /nfs/dbraw/zinc/17/33/71/167173371.db2.gz BXFPJJOOGWGYJZ-SECBINFHSA-N 0 3 198.335 2.090 50 0 AEAAHN CCN(CCOC)Cc1ccccc1 48374229 167187003 /nfs/dbraw/zinc/18/70/03/167187003.db2.gz ZINRDSIWJCSTBA-UHFFFAOYSA-N 0 3 193.290 2.155 50 0 AEAAHN CCN1CCC[C@H]1c1cccnc1 5422400 167206540 /nfs/dbraw/zinc/20/65/40/167206540.db2.gz VXSLBTSUIZUVFX-NSHDSACASA-N 0 3 176.263 2.238 50 0 in-vitro AEAAHN CCN1CCC[C@@H]1c1cccnc1 6711368 167210061 /nfs/dbraw/zinc/21/00/61/167210061.db2.gz VXSLBTSUIZUVFX-LLVKDONJSA-N 0 3 176.263 2.238 50 0 in-vitro AEAAHN CCN1CCc2ccccc2C1 1646690 167225300 /nfs/dbraw/zinc/22/53/00/167225300.db2.gz VFCWGXGWQPTGNQ-UHFFFAOYSA-N 0 3 161.248 2.065 50 0 AEAAHN CCN1Cc2ccccc2C1 1251523 167228302 /nfs/dbraw/zinc/22/83/02/167228302.db2.gz VDSWVUIJCBCRCQ-UHFFFAOYSA-N 0 3 147.221 2.022 50 0 AEAAHN CCNCc1cc(Cl)ccc1OC 7524098 167273384 /nfs/dbraw/zinc/27/33/84/167273384.db2.gz ZCWVRBTXKWLARD-UHFFFAOYSA-N 0 3 199.681 2.458 50 0 AEAAHN CCNCc1c(F)cccc1F 19485931 167273409 /nfs/dbraw/zinc/27/34/09/167273409.db2.gz OZMQDJXVZMXMAG-UHFFFAOYSA-N 0 3 171.190 2.074 50 0 in-vitro AEAAHN CCNCc1ccc(F)cc1F 19503529 167274774 /nfs/dbraw/zinc/27/47/74/167274774.db2.gz YHKTVVQXLSORQR-UHFFFAOYSA-N 0 3 171.190 2.074 50 0 in-vitro AEAAHN CCNCc1cc(F)ccc1F 36947817 167275133 /nfs/dbraw/zinc/27/51/33/167275133.db2.gz JZHBSKFEBVCESD-UHFFFAOYSA-N 0 3 171.190 2.074 50 0 AEAAHN CCNCc1ccccc1OCC 8227314 167276318 /nfs/dbraw/zinc/27/63/18/167276318.db2.gz QKWSPHNCLTZVOR-UHFFFAOYSA-N 0 3 179.263 2.195 50 0 in-vitro AEAAHN CCNCc1cccc(F)c1F 35054675 167276567 /nfs/dbraw/zinc/27/65/67/167276567.db2.gz NGXWXGQLUPFRHH-UHFFFAOYSA-N 0 3 171.190 2.074 50 0 in-vitro AEAAHN CCNCc1nc2ccccc2s1 20136284 167278190 /nfs/dbraw/zinc/27/81/90/167278190.db2.gz OUUTVQZXUGRAFE-UHFFFAOYSA-N 0 3 192.287 2.406 50 0 AEAAHN CCNCc1ccccc1Cl 8227313 167278406 /nfs/dbraw/zinc/27/84/06/167278406.db2.gz QWMNTOVGKJAROU-UHFFFAOYSA-N 0 3 169.655 2.450 50 0 in-vitro AEAAHN CCNCc1ccc2ccccc2n1 20246155 167278414 /nfs/dbraw/zinc/27/84/14/167278414.db2.gz TUVXQSIEJCHGFW-UHFFFAOYSA-N 0 3 186.258 2.344 50 0 in-vitro AEAAHN CCN[C@@H](C)C(=O)c1ccc(C)cc1 41608270 167280876 /nfs/dbraw/zinc/28/08/76/167280876.db2.gz ZOXZWYWOECCBSH-JTQLQIEISA-N 0 3 191.274 2.176 50 0 in-vitro AEAAHN CCN[C@@H]1CCCc2cccnc21 83824138 167292280 /nfs/dbraw/zinc/29/22/80/167292280.db2.gz NKBKRVWPGIIUGY-SNVBAGLBSA-N 0 3 176.263 2.069 50 0 in-vitro AEAAHN CCN[C@H](C)C(=O)c1ccc(C)cc1 41608272 167297099 /nfs/dbraw/zinc/29/70/99/167297099.db2.gz ZOXZWYWOECCBSH-SNVBAGLBSA-N 0 3 191.274 2.176 50 0 in-vitro AEAAHN CCN[C@H]1CCCc2cccnc21 83824139 167302298 /nfs/dbraw/zinc/30/22/98/167302298.db2.gz NKBKRVWPGIIUGY-JTQLQIEISA-N 0 3 176.263 2.069 50 0 in-vitro AEAAHN CCOCCCNCc1ccc(C)o1 19962859 167385598 /nfs/dbraw/zinc/38/55/98/167385598.db2.gz YYFSXKPTMUCPHZ-UHFFFAOYSA-N 0 3 197.278 2.104 50 0 AEAAHN CCOCCN[C@@H](C)c1ccccc1 35098174 167387860 /nfs/dbraw/zinc/38/78/60/167387860.db2.gz MDUMNISADGERPK-NSHDSACASA-N 0 3 193.290 2.374 50 0 AEAAHN CCOCCNCc1cccc(C)c1 36228625 167388247 /nfs/dbraw/zinc/38/82/47/167388247.db2.gz CYWMCWKBVSUXFF-UHFFFAOYSA-N 0 3 193.290 2.121 50 0 AEAAHN CCOCCN[C@@H](C)c1ccc(C)o1 35151432 167388790 /nfs/dbraw/zinc/38/87/90/167388790.db2.gz YHDSVTJMAZVEJZ-JTQLQIEISA-N 0 3 197.278 2.275 50 0 AEAAHN CCOCCNCc1ccccc1C 35151321 167389067 /nfs/dbraw/zinc/38/90/67/167389067.db2.gz ISXGCJAMTYBNEZ-UHFFFAOYSA-N 0 3 193.290 2.121 50 0 AEAAHN CCOCCNCc1ccc(C)cc1 35098277 167390090 /nfs/dbraw/zinc/39/00/90/167390090.db2.gz KAYSROMZQHKGBN-UHFFFAOYSA-N 0 3 193.290 2.121 50 0 AEAAHN CCOCCN[C@H](C)c1cccs1 35141791 167391149 /nfs/dbraw/zinc/39/11/49/167391149.db2.gz JDGOGDJQHVSFEI-SECBINFHSA-N 0 3 199.319 2.435 50 0 AEAAHN CCOCCN[C@H](C)c1ccc(C)o1 35151433 167391965 /nfs/dbraw/zinc/39/19/65/167391965.db2.gz YHDSVTJMAZVEJZ-SNVBAGLBSA-N 0 3 197.278 2.275 50 0 AEAAHN CCOCCN[C@@H](C)c1cccs1 35141789 167392846 /nfs/dbraw/zinc/39/28/46/167392846.db2.gz JDGOGDJQHVSFEI-VIFPVBQESA-N 0 3 199.319 2.435 50 0 AEAAHN CCOCCN[C@H](C)c1ccccc1 35098176 167392881 /nfs/dbraw/zinc/39/28/81/167392881.db2.gz MDUMNISADGERPK-LLVKDONJSA-N 0 3 193.290 2.374 50 0 AEAAHN CCOc1ccc(Cl)cc1CNC 8324480 167417133 /nfs/dbraw/zinc/41/71/33/167417133.db2.gz FMTAKBWHCCWYDH-UHFFFAOYSA-N 0 3 199.681 2.458 50 0 in-vitro AEAAHN CC[C@H](COC)NCc1cccs1 70623750 167647409 /nfs/dbraw/zinc/64/74/09/167647409.db2.gz DUSMKIQAVAOXFS-SECBINFHSA-N 0 3 199.319 2.263 50 0 AEAAHN CC[C@H](N)c1nc(C)c(C)s1 11631722 167660885 /nfs/dbraw/zinc/66/08/85/167660885.db2.gz HOXJDEYOCZAXRB-ZETCQYMHSA-N 0 3 170.281 2.170 50 0 in-vitro AEAAHN CCc1ccc2c(c1)[C@@H](N)CCO2 11849003 167747458 /nfs/dbraw/zinc/74/74/58/167747458.db2.gz IEPIMUROQDSURV-JTQLQIEISA-N 0 3 177.247 2.031 50 0 in-vitro AEAAHN CN(C)Cc1c[nH]c2ccc(F)cc12 1569425 167845278 /nfs/dbraw/zinc/84/52/78/167845278.db2.gz QNCNSISRJMCGPK-UHFFFAOYSA-N 0 3 192.237 2.369 50 0 in-vitro AEAAHN CNCc1cc2ccccc2o1 209554 168015295 /nfs/dbraw/zinc/01/52/95/168015295.db2.gz IHPDRTMPENQTEH-UHFFFAOYSA-N 0 3 161.204 2.152 50 0 in-vitro AEAAHN CNCc1cc(Cl)ccc1OC 4218547 168015491 /nfs/dbraw/zinc/01/54/91/168015491.db2.gz ASUJZJIMEXXDQT-UHFFFAOYSA-N 0 3 185.654 2.068 50 0 in-vitro AEAAHN CNCc1ccc(-c2ccccc2)nc1 12370169 168015752 /nfs/dbraw/zinc/01/57/52/168015752.db2.gz OLZSHISXLYLLBI-UHFFFAOYSA-N 0 3 198.269 2.468 50 0 in-vitro AEAAHN CNCc1cc(Cl)ccc1F 34977642 168015943 /nfs/dbraw/zinc/01/59/43/168015943.db2.gz PZXLNIHUWNUZKU-UHFFFAOYSA-N 0 3 173.618 2.199 50 0 in-vitro AEAAHN CNCc1cc(-c2ccccc2)no1 12370769 168015958 /nfs/dbraw/zinc/01/59/58/168015958.db2.gz IUBUISGKALKRFN-UHFFFAOYSA-N 0 3 188.230 2.061 50 0 in-vitro AEAAHN CNCc1ccc([C@@H]2C[C@H]2C)o1 4219171 168017951 /nfs/dbraw/zinc/01/79/51/168017951.db2.gz MYVUMGMKLHZXHI-VXNVDRBHSA-N 0 3 165.236 2.122 50 0 in-vitro AEAAHN CNCc1ccc(-c2ccco2)cn1 14989024 168017959 /nfs/dbraw/zinc/01/79/59/168017959.db2.gz DOKOUBYFAJTDEI-UHFFFAOYSA-N 0 3 188.230 2.061 50 0 in-vitro AEAAHN CNCc1ccc(Cl)cc1F 36947791 168018123 /nfs/dbraw/zinc/01/81/23/168018123.db2.gz MUZTUXIMFOZXRL-UHFFFAOYSA-N 0 3 173.618 2.199 50 0 AEAAHN CNCc1ccc(F)cc1Cl 19393538 168018263 /nfs/dbraw/zinc/01/82/63/168018263.db2.gz SOYPZBKNEIEUIG-UHFFFAOYSA-N 0 3 173.618 2.199 50 0 in-vitro AEAAHN CNCc1ccc([C@@H]2C[C@@H]2C)o1 4219172 168018439 /nfs/dbraw/zinc/01/84/39/168018439.db2.gz MYVUMGMKLHZXHI-IONNQARKSA-N 0 3 165.236 2.122 50 0 in-vitro AEAAHN CNCc1ccc([C@H]2C[C@@H]2C)o1 4219170 168018553 /nfs/dbraw/zinc/01/85/53/168018553.db2.gz MYVUMGMKLHZXHI-CBAPKCEASA-N 0 3 165.236 2.122 50 0 in-vitro AEAAHN CNCc1cccc(Cl)c1F 38534318 168018605 /nfs/dbraw/zinc/01/86/05/168018605.db2.gz RXXOGUOFLXCDJZ-UHFFFAOYSA-N 0 3 173.618 2.199 50 0 AEAAHN CNCc1ccc(Cl)s1 3444665 168018690 /nfs/dbraw/zinc/01/86/90/168018690.db2.gz FSFSUSWOXAUPJW-UHFFFAOYSA-N 0 3 161.657 2.121 50 0 in-vitro AEAAHN CNCc1ccc([C@H]2C[C@H]2C)o1 4219169 168018893 /nfs/dbraw/zinc/01/88/93/168018893.db2.gz MYVUMGMKLHZXHI-APPZFPTMSA-N 0 3 165.236 2.122 50 0 in-vitro AEAAHN CNCc1ccc(Cl)c(F)c1 43388166 168019174 /nfs/dbraw/zinc/01/91/74/168019174.db2.gz DCICNBYWFPDIAE-UHFFFAOYSA-N 0 3 173.618 2.199 50 0 in-vitro AEAAHN CNCc1ccccc1Cl 161988 168019649 /nfs/dbraw/zinc/01/96/49/168019649.db2.gz DIWGZVQKFSFNLH-UHFFFAOYSA-N 0 3 155.628 2.059 50 0 AEAAHN CNCc1ccccc1OCC(C)C 19094159 168020038 /nfs/dbraw/zinc/02/00/38/168020038.db2.gz PUPKXKGFKLNZMW-UHFFFAOYSA-N 0 3 193.290 2.441 50 0 AEAAHN CNCc1ccccc1OC(C)C 19776910 168020229 /nfs/dbraw/zinc/02/02/29/168020229.db2.gz JPTDZISKJWSYGQ-UHFFFAOYSA-N 0 3 179.263 2.193 50 0 AEAAHN CNCc1nc2ccccc2s1 4206956 168023783 /nfs/dbraw/zinc/02/37/83/168023783.db2.gz XRUPROQYVHMNDL-UHFFFAOYSA-N 0 3 178.260 2.016 50 0 in-vitro AEAAHN CN[C@@H](C)C(=O)c1ccc(C)c(C)c1 41608708 168029449 /nfs/dbraw/zinc/02/94/49/168029449.db2.gz IBZRXTVDTGVBIS-JTQLQIEISA-N 0 3 191.274 2.094 50 0 in-vitro AEAAHN CN[C@@H](C)c1cc(F)ccc1F 21962591 168033841 /nfs/dbraw/zinc/03/38/41/168033841.db2.gz SRVVQVRSBZVYPA-LURJTMIESA-N 0 3 171.190 2.245 50 0 in-vitro AEAAHN CN[C@@H](C)c1ccccc1F 8698423 168034039 /nfs/dbraw/zinc/03/40/39/168034039.db2.gz QEHQNPXQYYTODW-ZETCQYMHSA-N 0 3 153.200 2.106 50 0 in-vitro AEAAHN CN[C@@H](C)c1nc(C)sc1C 15635694 168034503 /nfs/dbraw/zinc/03/45/03/168034503.db2.gz JXLFGBIQVANZGO-YFKPBYRVSA-N 0 3 170.281 2.040 50 0 in-vitro AEAAHN CN[C@@H](C)c1c(F)cccc1F 21960656 168034925 /nfs/dbraw/zinc/03/49/25/168034925.db2.gz PUOOAZHFWYJUNB-LURJTMIESA-N 0 3 171.190 2.245 50 0 in-vitro AEAAHN CN[C@@H](COC)c1ccc(Cl)cc1 49672319 168036222 /nfs/dbraw/zinc/03/62/22/168036222.db2.gz GKYDRJUTIUGAKW-JTQLQIEISA-N 0 3 199.681 2.247 50 0 in-vitro AEAAHN CN[C@@H]1CCOc2c(C)cccc21 35652687 168042561 /nfs/dbraw/zinc/04/25/61/168042561.db2.gz VAFODZCPNWYTNE-SNVBAGLBSA-N 0 3 177.247 2.038 50 0 AEAAHN CN[C@H](C)C(=O)c1ccc(C)c(C)c1 41608706 168049615 /nfs/dbraw/zinc/04/96/15/168049615.db2.gz IBZRXTVDTGVBIS-SNVBAGLBSA-N 0 3 191.274 2.094 50 0 in-vitro AEAAHN CN[C@H](C)c1ccccc1F 8698420 168051408 /nfs/dbraw/zinc/05/14/08/168051408.db2.gz QEHQNPXQYYTODW-SSDOTTSWSA-N 0 3 153.200 2.106 50 0 in-vitro AEAAHN CN[C@H](C)c1nc(C)sc1C 15635696 168051787 /nfs/dbraw/zinc/05/17/87/168051787.db2.gz JXLFGBIQVANZGO-RXMQYKEDSA-N 0 3 170.281 2.040 50 0 in-vitro AEAAHN CN[C@H](C)c1c(F)cccc1F 21960661 168051803 /nfs/dbraw/zinc/05/18/03/168051803.db2.gz PUOOAZHFWYJUNB-ZCFIWIBFSA-N 0 3 171.190 2.245 50 0 in-vitro AEAAHN CN[C@H](C)c1cc(F)ccc1F 21962596 168051849 /nfs/dbraw/zinc/05/18/49/168051849.db2.gz SRVVQVRSBZVYPA-ZCFIWIBFSA-N 0 3 171.190 2.245 50 0 in-vitro AEAAHN CN[C@H](COC)c1ccc(Cl)cc1 49672320 168053238 /nfs/dbraw/zinc/05/32/38/168053238.db2.gz GKYDRJUTIUGAKW-SNVBAGLBSA-N 0 3 199.681 2.247 50 0 in-vitro AEAAHN CN[C@H]1CCOc2c(C)cccc21 35652686 168059598 /nfs/dbraw/zinc/05/95/98/168059598.db2.gz VAFODZCPNWYTNE-JTQLQIEISA-N 0 3 177.247 2.038 50 0 AEAAHN CNc1ccnc(C2CC2)c1 95631024 168068686 /nfs/dbraw/zinc/06/86/86/168068686.db2.gz SOWQIDSDIIOJIK-UHFFFAOYSA-N 0 3 148.209 2.001 50 0 AEAAHN COCC(C)(C)NCc1ccccc1 95218263 168150947 /nfs/dbraw/zinc/15/09/47/168150947.db2.gz MOMDLDGSAKAOOQ-UHFFFAOYSA-N 0 3 193.290 2.201 50 0 in-vitro AEAAHN COCCN(C)Cc1sccc1C 58151634 168159308 /nfs/dbraw/zinc/15/93/08/168159308.db2.gz WUNXKUJETKQHGN-UHFFFAOYSA-N 0 3 199.319 2.135 50 0 AEAAHN COCCNCc1cccc(C)c1C 48219006 168167220 /nfs/dbraw/zinc/16/72/20/168167220.db2.gz YHNKTLHAATYNNF-UHFFFAOYSA-N 0 3 193.290 2.039 50 0 AEAAHN COCCNCc1ccc(Cl)cc1 2555540 168167251 /nfs/dbraw/zinc/16/72/51/168167251.db2.gz YAKIFYDDSQOBAF-UHFFFAOYSA-N 0 3 199.681 2.076 50 0 AEAAHN COCCN[C@H](C)c1cccs1 19881379 168167281 /nfs/dbraw/zinc/16/72/81/168167281.db2.gz PHOLWTBFOMZGDW-MRVPVSSYSA-N 0 3 185.292 2.045 50 0 AEAAHN COCCN[C@H](C)c1ccc(C)s1 19881761 168167320 /nfs/dbraw/zinc/16/73/20/168167320.db2.gz GKJZRXGHGVHBDX-SECBINFHSA-N 0 3 199.319 2.354 50 0 AEAAHN COCCN[C@H](C)c1ccccc1C 19881581 168167390 /nfs/dbraw/zinc/16/73/90/168167390.db2.gz MSFHYOREVFFHSM-LLVKDONJSA-N 0 3 193.290 2.292 50 0 AEAAHN COCCN[C@@H](C)c1cccs1 19881376 168167465 /nfs/dbraw/zinc/16/74/65/168167465.db2.gz PHOLWTBFOMZGDW-QMMMGPOBSA-N 0 3 185.292 2.045 50 0 AEAAHN COCCN[C@H](C)c1cccc(F)c1 19881701 168167570 /nfs/dbraw/zinc/16/75/70/168167570.db2.gz HWRXDERWODBZLZ-SECBINFHSA-N 0 3 197.253 2.123 50 0 AEAAHN COCCNCc1cc(C)cc(C)c1 37978545 168167659 /nfs/dbraw/zinc/16/76/59/168167659.db2.gz BKVVZLSCAGRNGP-UHFFFAOYSA-N 0 3 193.290 2.039 50 0 AEAAHN COCCNCc1cc(C)ccc1C 36094862 168167756 /nfs/dbraw/zinc/16/77/56/168167756.db2.gz MOBSQWFZLSGYGV-UHFFFAOYSA-N 0 3 193.290 2.039 50 0 AEAAHN COCCN[C@@H](C)c1ccccc1C 19881579 168168142 /nfs/dbraw/zinc/16/81/42/168168142.db2.gz MSFHYOREVFFHSM-NSHDSACASA-N 0 3 193.290 2.292 50 0 AEAAHN COCCN[C@@H](C)c1ccc(C)cc1 15446544 168168500 /nfs/dbraw/zinc/16/85/00/168168500.db2.gz BSZGDGNAHWJVFM-NSHDSACASA-N 0 3 193.290 2.292 50 0 AEAAHN COCCNCc1ccc(C)c(C)c1 34990788 168168622 /nfs/dbraw/zinc/16/86/22/168168622.db2.gz QNKMMGIFXWOGAS-UHFFFAOYSA-N 0 3 193.290 2.039 50 0 AEAAHN COCCN[C@H](C)c1ccc(C)cc1 15446546 168168700 /nfs/dbraw/zinc/16/87/00/168168700.db2.gz BSZGDGNAHWJVFM-LLVKDONJSA-N 0 3 193.290 2.292 50 0 AEAAHN COCCNCc1ccc(C)cc1C 19881092 168168729 /nfs/dbraw/zinc/16/87/29/168168729.db2.gz XVBYEGSCCNVPJR-UHFFFAOYSA-N 0 3 193.290 2.039 50 0 AEAAHN COCCNCc1cccc(Cl)c1 16194394 168168815 /nfs/dbraw/zinc/16/88/15/168168815.db2.gz WHHMYMYNIYULEI-UHFFFAOYSA-N 0 3 199.681 2.076 50 0 AEAAHN COCCN[C@@H](C)c1ccc(C)s1 19881759 168168833 /nfs/dbraw/zinc/16/88/33/168168833.db2.gz GKJZRXGHGVHBDX-VIFPVBQESA-N 0 3 199.319 2.354 50 0 AEAAHN COCCNCc1ccccc1Cl 2555539 168168898 /nfs/dbraw/zinc/16/88/98/168168898.db2.gz ZSUIQDROWOFXRG-UHFFFAOYSA-N 0 3 199.681 2.076 50 0 AEAAHN COCCN[C@@H](C)c1cccc(F)c1 19881700 168168956 /nfs/dbraw/zinc/16/89/56/168168956.db2.gz HWRXDERWODBZLZ-VIFPVBQESA-N 0 3 197.253 2.123 50 0 AEAAHN COC[C@@H](C)N[C@H](C)c1ccccc1 19904514 168179967 /nfs/dbraw/zinc/17/99/67/168179967.db2.gz HHFZWXFMMPLCHM-GHMZBOCLSA-N 0 3 193.290 2.372 50 0 AEAAHN COC[C@@H](C)N[C@H](C)c1ccc(C)o1 19904705 168180004 /nfs/dbraw/zinc/18/00/04/168180004.db2.gz CUIGLCFHCNDRFF-PSASIEDQSA-N 0 3 197.278 2.274 50 0 AEAAHN COC[C@@H](C)NCc1cccc(C)c1 263125 168180250 /nfs/dbraw/zinc/18/02/50/168180250.db2.gz GKPUKIMRCPIANO-LLVKDONJSA-N 0 3 193.290 2.120 50 0 in-vitro AEAAHN COC[C@@H](C)N[C@@H](C)c1cccs1 19904623 168180415 /nfs/dbraw/zinc/18/04/15/168180415.db2.gz SYGXRDNHMVQHCH-BDAKNGLRSA-N 0 3 199.319 2.434 50 0 AEAAHN COC[C@@H](C)NCc1ccccc1C 293155 168180723 /nfs/dbraw/zinc/18/07/23/168180723.db2.gz IBQJRTAAPFIEHG-LLVKDONJSA-N 0 3 193.290 2.120 50 0 in-vitro AEAAHN COC[C@@H](C)NCc1ccc(C)cc1 295113 168180789 /nfs/dbraw/zinc/18/07/89/168180789.db2.gz JNGGFINYDLQHDK-LLVKDONJSA-N 0 3 193.290 2.120 50 0 AEAAHN COC[C@@H](C)N[C@@H](C)c1ccc(C)o1 19904701 168180927 /nfs/dbraw/zinc/18/09/27/168180927.db2.gz CUIGLCFHCNDRFF-SCZZXKLOSA-N 0 3 197.278 2.274 50 0 AEAAHN COC[C@@H](C)N[C@H](C)c1cccs1 19904627 168181649 /nfs/dbraw/zinc/18/16/49/168181649.db2.gz SYGXRDNHMVQHCH-RKDXNWHRSA-N 0 3 199.319 2.434 50 0 AEAAHN COC[C@@H](C)N[C@@H](C)c1ccccc1 19904512 168181670 /nfs/dbraw/zinc/18/16/70/168181670.db2.gz HHFZWXFMMPLCHM-MNOVXSKESA-N 0 3 193.290 2.372 50 0 AEAAHN COC[C@H](C)N[C@@H](C)c1ccc(C)o1 19904703 168189017 /nfs/dbraw/zinc/18/90/17/168189017.db2.gz CUIGLCFHCNDRFF-WPRPVWTQSA-N 0 3 197.278 2.274 50 0 AEAAHN COC[C@H](C)NCc1cccc(C)c1 263122 168189063 /nfs/dbraw/zinc/18/90/63/168189063.db2.gz GKPUKIMRCPIANO-NSHDSACASA-N 0 3 193.290 2.120 50 0 in-vitro AEAAHN COC[C@H](C)N[C@H](C)c1cccs1 19904628 168189650 /nfs/dbraw/zinc/18/96/50/168189650.db2.gz SYGXRDNHMVQHCH-DTWKUNHWSA-N 0 3 199.319 2.434 50 0 AEAAHN COC[C@H](C)N[C@H](C)c1ccccc1 19904515 168189707 /nfs/dbraw/zinc/18/97/07/168189707.db2.gz HHFZWXFMMPLCHM-WDEREUQCSA-N 0 3 193.290 2.372 50 0 AEAAHN COC[C@H](C)N[C@@H](C)c1ccccc1 19904513 168189807 /nfs/dbraw/zinc/18/98/07/168189807.db2.gz HHFZWXFMMPLCHM-QWRGUYRKSA-N 0 3 193.290 2.372 50 0 AEAAHN COC[C@H](C)N[C@@H](C)c1cccs1 19904625 168189831 /nfs/dbraw/zinc/18/98/31/168189831.db2.gz SYGXRDNHMVQHCH-IUCAKERBSA-N 0 3 199.319 2.434 50 0 AEAAHN COC[C@H](C)NCc1ccccc1C 293153 168190337 /nfs/dbraw/zinc/19/03/37/168190337.db2.gz IBQJRTAAPFIEHG-NSHDSACASA-N 0 3 193.290 2.120 50 0 in-vitro AEAAHN COC[C@H](C)N[C@H](C)c1ccc(C)o1 19904707 168190438 /nfs/dbraw/zinc/19/04/38/168190438.db2.gz CUIGLCFHCNDRFF-WCBMZHEXSA-N 0 3 197.278 2.274 50 0 AEAAHN COC[C@H](C)NCc1ccc(C)cc1 295112 168190473 /nfs/dbraw/zinc/19/04/73/168190473.db2.gz JNGGFINYDLQHDK-NSHDSACASA-N 0 3 193.290 2.120 50 0 AEAAHN CO[C@@H](CN)c1ccc(Cl)s1 43254675 168203993 /nfs/dbraw/zinc/20/39/93/168203993.db2.gz LKPFBNBOHDWZNQ-YFKPBYRVSA-N 0 3 191.683 2.048 50 0 AEAAHN CO[C@@H](CN)c1cc2ccccc2o1 59433301 168205053 /nfs/dbraw/zinc/20/50/53/168205053.db2.gz RZLALHVLHAHUEX-NSHDSACASA-N 0 3 191.230 2.079 50 0 AEAAHN CO[C@H](CN)c1ccc(Cl)s1 43254677 168213146 /nfs/dbraw/zinc/21/31/46/168213146.db2.gz LKPFBNBOHDWZNQ-RXMQYKEDSA-N 0 3 191.683 2.048 50 0 AEAAHN CO[C@H](CN)c1cc2ccccc2o1 59433302 168214179 /nfs/dbraw/zinc/21/41/79/168214179.db2.gz RZLALHVLHAHUEX-LLVKDONJSA-N 0 3 191.230 2.079 50 0 AEAAHN COc1c(C)cnc(C)c1C 5116350 168223960 /nfs/dbraw/zinc/22/39/60/168223960.db2.gz LELDJUYQEMKHJH-UHFFFAOYSA-N 0 3 151.209 2.015 50 0 AEAAHN COc1cc(CNC2CC2)ccc1F 83342259 168234268 /nfs/dbraw/zinc/23/42/68/168234268.db2.gz GWDXJCDGBPZRQX-UHFFFAOYSA-N 0 3 195.237 2.086 50 0 AEAAHN COc1cc2ccccc2cc1CN 82635969 168240092 /nfs/dbraw/zinc/24/00/92/168240092.db2.gz RFVNJQHMIQBFMX-UHFFFAOYSA-N 0 3 187.242 2.307 50 0 AEAAHN COc1ccc(C(F)F)cc1CN 40449175 168245896 /nfs/dbraw/zinc/24/58/96/168245896.db2.gz JNCQNTWTTBNLAC-UHFFFAOYSA-N 0 3 187.189 2.092 50 0 AEAAHN COc1ccc(C(C)(C)C)cc1CN 41206431 168246397 /nfs/dbraw/zinc/24/63/97/168246397.db2.gz HXWJVGQRJZZUOD-UHFFFAOYSA-N 0 3 193.290 2.451 50 0 AEAAHN COc1ccc(C2CC2)cc1CN 52886477 168247589 /nfs/dbraw/zinc/24/75/89/168247589.db2.gz GCUAMAMCIZOWIE-UHFFFAOYSA-N 0 3 177.247 2.031 50 0 AEAAHN COc1ccc(C2=NCCC2)cc1 22115632 168247975 /nfs/dbraw/zinc/24/79/75/168247975.db2.gz BVRMHGPJEAUGAX-UHFFFAOYSA-N 0 3 175.231 2.278 50 0 AEAAHN COc1ccc(CN2CCCC2)cc1 6585672 168251042 /nfs/dbraw/zinc/25/10/42/168251042.db2.gz ITSWOQFBVVYVPT-UHFFFAOYSA-N 0 3 191.274 2.291 50 0 AEAAHN COc1ccc2c(N)cc(C)nc2c1 32099435 168261550 /nfs/dbraw/zinc/26/15/50/168261550.db2.gz DFEFIEPUGGZAFP-UHFFFAOYSA-N 0 3 188.230 2.134 50 0 AEAAHN COc1ccc2ccccc2c1CN 4227556 168264408 /nfs/dbraw/zinc/26/44/08/168264408.db2.gz REAOSNBEURFYOE-UHFFFAOYSA-N 0 3 187.242 2.307 50 0 in-vitro AEAAHN COc1ccc2nc(C)cc(N)c2c1 19093685 168266820 /nfs/dbraw/zinc/26/68/20/168266820.db2.gz KLQQFYUSSBAOFT-UHFFFAOYSA-N 0 3 188.230 2.134 50 0 biogenic,in-vitro AEAAHN COc1cccc(CN2CCCC2)c1 14193452 168269142 /nfs/dbraw/zinc/26/91/42/168269142.db2.gz CRNUGDRGRSACGY-UHFFFAOYSA-N 0 3 191.274 2.291 50 0 AEAAHN COc1cccc([C@@H](C)N(C)C)c1 34402092 168271268 /nfs/dbraw/zinc/27/12/68/168271268.db2.gz KFKCIWQNLGOHOA-SECBINFHSA-N 0 3 179.263 2.318 50 0 AEAAHN COc1cccc([C@H](C)N(C)C)c1 34402091 168272971 /nfs/dbraw/zinc/27/29/71/168272971.db2.gz KFKCIWQNLGOHOA-VIFPVBQESA-N 0 3 179.263 2.318 50 0 AEAAHN COc1cccc2cc([C@H](C)N)oc12 3705350 168275910 /nfs/dbraw/zinc/27/59/10/168275910.db2.gz PFEISIOSEZWORR-ZETCQYMHSA-N 0 3 191.230 2.461 50 0 in-vitro AEAAHN COc1cccc2cc([C@@H](C)N)oc12 3705351 168276120 /nfs/dbraw/zinc/27/61/20/168276120.db2.gz PFEISIOSEZWORR-SSDOTTSWSA-N 0 3 191.230 2.461 50 0 in-vitro AEAAHN CP(C)CP(C)C 2522709 168289634 /nfs/dbraw/zinc/28/96/34/168289634.db2.gz MRNJHNUEBDGNEL-UHFFFAOYSA-N 0 3 136.115 2.427 50 0 AEAAHN CP(C)CCP(C)C 59447694 168290168 /nfs/dbraw/zinc/29/01/68/168290168.db2.gz ZKWQSBFSGZJNFP-UHFFFAOYSA-N 0 3 150.142 2.469 50 0 in-vitro AEAAHN CSC1=NCc2ccccc2CN1 38874764 168297596 /nfs/dbraw/zinc/29/75/96/168297596.db2.gz SKVUIOMPACTOIL-UHFFFAOYSA-N 0 3 192.287 2.009 50 0 AEAAHN CSc1ccc(F)cc1CN 71790841 168311418 /nfs/dbraw/zinc/31/14/18/168311418.db2.gz OADLKBJGOHBNGI-UHFFFAOYSA-N 0 3 171.240 2.006 50 0 in-vitro AEAAHN CSc1cccc(F)c1CN 86476625 168312994 /nfs/dbraw/zinc/31/29/94/168312994.db2.gz OZQJRMFUOXDIOS-UHFFFAOYSA-N 0 3 171.240 2.006 50 0 in-vitro AEAAHN C[C@@H](CN(C)C)C(=O)c1ccsc1 480769 168340820 /nfs/dbraw/zinc/34/08/20/168340820.db2.gz QSIISOLXWZWFAO-QMMMGPOBSA-N 0 3 197.303 2.129 50 0 AEAAHN C[C@@H](CN(C)C)C(=O)c1ccccc1 186018 168342165 /nfs/dbraw/zinc/34/21/65/168342165.db2.gz IBKTXALXQACSRE-JTQLQIEISA-N 0 3 191.274 2.067 50 0 in-vitro AEAAHN C[C@@H](N)c1c(F)cccc1Cl 39952107 168368106 /nfs/dbraw/zinc/36/81/06/168368106.db2.gz WLQXZWHHERXWHA-RXMQYKEDSA-N 0 3 173.618 2.499 50 0 in-vitro AEAAHN C[C@@H](N)c1cccc(Cl)c1F 39951975 168369457 /nfs/dbraw/zinc/36/94/57/168369457.db2.gz SCEUCESYXQXKOY-RXMQYKEDSA-N 0 3 173.618 2.499 50 0 in-vitro AEAAHN C[C@@H](N)c1cc2ccccc2o1 3705343 168370007 /nfs/dbraw/zinc/37/00/07/168370007.db2.gz KJCGVGWCEJJQSW-SSDOTTSWSA-N 0 3 161.204 2.453 50 0 in-vitro AEAAHN C[C@@H](N)c1ccc(Cl)cc1F 62785923 168370307 /nfs/dbraw/zinc/37/03/07/168370307.db2.gz SDXKAEMBENYOFO-RXMQYKEDSA-N 0 3 173.618 2.499 50 0 AEAAHN C[C@@H](N)c1ccc(Cl)s1 3705314 168370394 /nfs/dbraw/zinc/37/03/94/168370394.db2.gz POVBCAPIAGIBEW-SCSAIBSYSA-N 0 3 161.657 2.421 50 0 in-vitro AEAAHN C[C@@H](N)c1ccc(C(F)(F)F)cn1 95755921 168370960 /nfs/dbraw/zinc/37/09/60/168370960.db2.gz BOHFCACEJMSLFB-RXMQYKEDSA-N 0 3 190.168 2.120 50 0 AEAAHN C[C@@H](N)c1cc(Cl)ccc1F 39951976 168371018 /nfs/dbraw/zinc/37/10/18/168371018.db2.gz ZZXFFISCWUZQPY-RXMQYKEDSA-N 0 3 173.618 2.499 50 0 in-vitro AEAAHN C[C@@H](N)c1cc(-c2ccccc2)on1 83409272 168371048 /nfs/dbraw/zinc/37/10/48/168371048.db2.gz IHUJKBJQQBXPNV-MRVPVSSYSA-N 0 3 188.230 2.361 50 0 AEAAHN C[C@@H](N)c1csc(C2CC2)n1 41627834 168372022 /nfs/dbraw/zinc/37/20/22/168372022.db2.gz SUBNTGXHPLIXMA-RXMQYKEDSA-N 0 3 168.265 2.040 50 0 in-vitro AEAAHN C[C@@H](N)c1nc2cc(Cl)ccc2[nH]1 11567885 168372280 /nfs/dbraw/zinc/37/22/80/168372280.db2.gz CJBPHHBATSLCHJ-RXMQYKEDSA-N 0 3 195.653 2.236 50 0 AEAAHN C[C@@H](N)c1nc2ccc(Cl)cc2[nH]1 11567885 168372281 /nfs/dbraw/zinc/37/22/81/168372281.db2.gz CJBPHHBATSLCHJ-RXMQYKEDSA-N 0 3 195.653 2.236 50 0 AEAAHN C[C@@H](N)c1ccccc1OC(F)F 3184550 168372511 /nfs/dbraw/zinc/37/25/11/168372511.db2.gz XZXJJKFVKBSRME-ZCFIWIBFSA-N 0 3 187.189 2.308 50 0 in-vitro AEAAHN C[C@@H](N)c1nc2c(s1)CCCC2 3708715 168373046 /nfs/dbraw/zinc/37/30/46/168373046.db2.gz XTHNIXNHWPALKL-ZCFIWIBFSA-N 0 3 182.292 2.042 50 0 in-vitro AEAAHN C[C@@H](N)c1nc(-c2ccccc2)c[nH]1 36323858 168373255 /nfs/dbraw/zinc/37/32/55/168373255.db2.gz XQFMQMXJXWTGON-MRVPVSSYSA-N 0 3 187.246 2.096 50 0 AEAAHN C[C@@H](NC1CC1)c1ccco1 22219554 168379739 /nfs/dbraw/zinc/37/97/39/168379739.db2.gz KKEABNOYKSGCRM-SSDOTTSWSA-N 0 3 151.209 2.093 50 0 in-vitro AEAAHN C[C@H](N)c1cccc(Cl)c1F 51951649 168556493 /nfs/dbraw/zinc/55/64/93/168556493.db2.gz SCEUCESYXQXKOY-YFKPBYRVSA-N 0 3 173.618 2.499 50 0 in-vitro AEAAHN Cc1nc(C(C)C)sc1CN 19092452 168934369 /nfs/dbraw/zinc/93/43/69/168934369.db2.gz PTFLHXSPVJMQMA-UHFFFAOYSA-N 0 3 170.281 2.034 50 0 in-vitro AEAAHN Cc1oc2ccccc2c1CN 39136508 169009575 /nfs/dbraw/zinc/00/95/75/169009575.db2.gz VYVCIEFMHJNPEU-UHFFFAOYSA-N 0 3 161.204 2.200 50 0 in-vitro AEAAHN Cc1onc(-c2ccccc2)c1CN 158500 169012990 /nfs/dbraw/zinc/01/29/90/169012990.db2.gz KJGJWCJXSLAKKS-UHFFFAOYSA-N 0 3 188.230 2.109 50 0 in-vitro AEAAHN Clc1cc2c(s1)CCNC2 203904958 169022004 /nfs/dbraw/zinc/02/20/04/169022004.db2.gz GDOVYGFMYALPEF-UHFFFAOYSA-N 0 3 173.668 2.047 50 0 AEAAHN Clc1ccc2c(c1)CNCC21CC1 91368582 169023427 /nfs/dbraw/zinc/02/34/27/169023427.db2.gz DVIJCNPXZCOCDA-UHFFFAOYSA-N 0 3 193.677 2.475 50 0 AEAAHN Clc1ccc2c(c1)C1(CC1)CNC2 91368476 169023575 /nfs/dbraw/zinc/02/35/75/169023575.db2.gz BFUQHDHREDLEPH-UHFFFAOYSA-N 0 3 193.677 2.475 50 0 AEAAHN Clc1ccc([C@H]2CNCCO2)cc1 11803035 169023680 /nfs/dbraw/zinc/02/36/80/169023680.db2.gz ANGMDOVGFNZDLQ-SNVBAGLBSA-N 0 3 197.665 2.001 50 0 in-vitro AEAAHN Clc1ccc([C@@H]2CNCCO2)cc1 2526854 169023887 /nfs/dbraw/zinc/02/38/87/169023887.db2.gz ANGMDOVGFNZDLQ-JTQLQIEISA-N 0 3 197.665 2.001 50 0 in-vitro AEAAHN Clc1cccc([C@H]2CNCCO2)c1 11803032 169025203 /nfs/dbraw/zinc/02/52/03/169025203.db2.gz GFAWQDWBIIPABX-SNVBAGLBSA-N 0 3 197.665 2.001 50 0 in-vitro AEAAHN Clc1cccc2c1C1(CC1)CNC2 91366409 169025218 /nfs/dbraw/zinc/02/52/18/169025218.db2.gz NBYSFQXREUCXBL-UHFFFAOYSA-N 0 3 193.677 2.475 50 0 AEAAHN Clc1cccc([C@@H]2CNCCO2)c1 11803030 169025772 /nfs/dbraw/zinc/02/57/72/169025772.db2.gz GFAWQDWBIIPABX-JTQLQIEISA-N 0 3 197.665 2.001 50 0 in-vitro AEAAHN Clc1ncc(CNC2CC2)s1 66322956 169027670 /nfs/dbraw/zinc/02/76/70/169027670.db2.gz JOLRJHGLBXAUBI-UHFFFAOYSA-N 0 3 188.683 2.049 50 0 in-vitro AEAAHN Cn1c(CN)cc2cc(Cl)ccc21 9239725 169032351 /nfs/dbraw/zinc/03/23/51/169032351.db2.gz KZPNCBPMGIUESH-UHFFFAOYSA-N 0 3 194.665 2.290 50 0 AEAAHN Cn1ccc([C@H](N)CCC(C)(C)C)n1 83573229 169046028 /nfs/dbraw/zinc/04/60/28/169046028.db2.gz DHLZMDWIOFGVRR-SECBINFHSA-N 0 3 195.310 2.246 50 0 in-vitro AEAAHN Cn1ccc([C@@H](N)CCC(C)(C)C)n1 83573227 169046991 /nfs/dbraw/zinc/04/69/91/169046991.db2.gz DHLZMDWIOFGVRR-VIFPVBQESA-N 0 3 195.310 2.246 50 0 in-vitro AEAAHN Cn1cccc1[C@H](N)c1ccccc1 11848696 169049228 /nfs/dbraw/zinc/04/92/28/169049228.db2.gz ZUADXHJXKLHXFL-GFCCVEGCSA-N 0 3 186.258 2.073 50 0 in-vitro AEAAHN Cn1cccc1[C@@H](N)c1ccccc1 11848695 169049932 /nfs/dbraw/zinc/04/99/32/169049932.db2.gz ZUADXHJXKLHXFL-LBPRGKRZSA-N 0 3 186.258 2.073 50 0 in-vitro AEAAHN FC(F)(F)CNc1ccncc1 20562594 169072028 /nfs/dbraw/zinc/07/20/28/169072028.db2.gz TUKVLFRRTNWHOJ-UHFFFAOYSA-N 0 3 176.141 2.056 50 0 in-vitro AEAAHN FC(F)(F)c1ccc2c(c1)CNC2 64034330 169072561 /nfs/dbraw/zinc/07/25/61/169072561.db2.gz MLGLDTHUKQAQEC-UHFFFAOYSA-N 0 3 187.164 2.309 50 0 in-vitro AEAAHN FC(F)(F)c1cccc2c1CNC2 71791093 169072883 /nfs/dbraw/zinc/07/28/83/169072883.db2.gz GEPUADVOHGHQBZ-UHFFFAOYSA-N 0 3 187.164 2.309 50 0 in-vitro AEAAHN Fc1cc(F)cc(CNC2CC2)c1 36947963 169081178 /nfs/dbraw/zinc/08/11/78/169081178.db2.gz WRRVCXHKEDNRNB-UHFFFAOYSA-N 0 3 183.201 2.217 50 0 AEAAHN Fc1ccc(NN2CCCCC2)nc1 148257195 169082516 /nfs/dbraw/zinc/08/25/16/169082516.db2.gz QQDPURHOMVMWPQ-UHFFFAOYSA-N 0 3 195.241 2.034 50 0 AEAAHN Fc1ccc(CNC2CC2)cc1 4207337 169082661 /nfs/dbraw/zinc/08/26/61/169082661.db2.gz YKNFXOCMGURJMK-UHFFFAOYSA-N 0 3 165.211 2.078 50 0 AEAAHN Fc1ccc(CNC2CC2)c(F)c1 21965073 169082667 /nfs/dbraw/zinc/08/26/67/169082667.db2.gz QJOVQCIVJHQJJC-UHFFFAOYSA-N 0 3 183.201 2.217 50 0 AEAAHN Fc1ccc(F)c(CNC2CC2)c1 36947947 169083206 /nfs/dbraw/zinc/08/32/06/169083206.db2.gz ZYKQWILYFGTECA-UHFFFAOYSA-N 0 3 183.201 2.217 50 0 AEAAHN Fc1ccc(CNC2CC2)cc1F 22150688 169083543 /nfs/dbraw/zinc/08/35/43/169083543.db2.gz PXNJWDCDMJFGMR-UHFFFAOYSA-N 0 3 183.201 2.217 50 0 AEAAHN Fc1ccc([C@@H]2CCCCN2)nc1 96554639 169084058 /nfs/dbraw/zinc/08/40/58/169084058.db2.gz OQMODSUFIXKLFV-VIFPVBQESA-N 0 3 180.226 2.035 50 0 AEAAHN Fc1ccc([C@@H]2CSCCN2)cc1 2585755 169084164 /nfs/dbraw/zinc/08/41/64/169084164.db2.gz UKMRAVXQTUEGJX-JTQLQIEISA-N 0 3 197.278 2.203 50 0 in-vitro AEAAHN Fc1ccc([C@H]2CSCCN2)cc1 4253915 169084222 /nfs/dbraw/zinc/08/42/22/169084222.db2.gz UKMRAVXQTUEGJX-SNVBAGLBSA-N 0 3 197.278 2.203 50 0 in-vitro AEAAHN Fc1ccc([C@H]2CCCCN2)nc1 96554642 169084269 /nfs/dbraw/zinc/08/42/69/169084269.db2.gz OQMODSUFIXKLFV-SECBINFHSA-N 0 3 180.226 2.035 50 0 AEAAHN Fc1ccc([C@@H]2CNCCS2)cc1 2585750 169084279 /nfs/dbraw/zinc/08/42/79/169084279.db2.gz HMTJELZUGFKLFU-JTQLQIEISA-N 0 3 197.278 2.203 50 0 in-vitro AEAAHN Fc1ccc([C@H]2CNCCS2)cc1 22200536 169084668 /nfs/dbraw/zinc/08/46/68/169084668.db2.gz HMTJELZUGFKLFU-SNVBAGLBSA-N 0 3 197.278 2.203 50 0 in-vitro AEAAHN Fc1ccc2c(c1)CNCC21CCC1 91368588 169084879 /nfs/dbraw/zinc/08/48/79/169084879.db2.gz IDKVAAIEOASJQI-UHFFFAOYSA-N 0 3 191.249 2.351 50 0 in-vitro AEAAHN Fc1ccc2c(c1)CNCCS2 57218586 169084918 /nfs/dbraw/zinc/08/49/18/169084918.db2.gz MJKYPBAXVHYWEY-UHFFFAOYSA-N 0 3 183.251 2.021 50 0 in-vitro AEAAHN Fc1cccc(F)c1[C@H]1CCCN1 19265860 169085682 /nfs/dbraw/zinc/08/56/82/169085682.db2.gz APJIUSMTBHARPY-SECBINFHSA-N 0 3 183.201 2.389 50 0 AEAAHN Fc1cccc(CNC2CC2)c1 22561948 169086343 /nfs/dbraw/zinc/08/63/43/169086343.db2.gz RVYCJKKWPAMTIY-UHFFFAOYSA-N 0 3 165.211 2.078 50 0 in-vitro AEAAHN Fc1cccc(CNC2CC2)c1F 35054700 169086429 /nfs/dbraw/zinc/08/64/29/169086429.db2.gz INJAMPFEUYMVHZ-UHFFFAOYSA-N 0 3 183.201 2.217 50 0 AEAAHN Fc1cccc(F)c1[C@@H]1CCCN1 19265858 169086695 /nfs/dbraw/zinc/08/66/95/169086695.db2.gz APJIUSMTBHARPY-VIFPVBQESA-N 0 3 183.201 2.389 50 0 AEAAHN Fc1ccccc1CNCC1CC1 19885055 169087257 /nfs/dbraw/zinc/08/72/57/169087257.db2.gz SPZLDRRWVOAIGP-UHFFFAOYSA-N 0 3 179.238 2.325 50 0 AEAAHN Fc1ccccc1CN1CCCC1 4550830 169087508 /nfs/dbraw/zinc/08/75/08/169087508.db2.gz FEXBITBAZCYANI-UHFFFAOYSA-N 0 3 179.238 2.422 50 0 AEAAHN Fc1ccccc1CNC1CCC1 44480113 169087561 /nfs/dbraw/zinc/08/75/61/169087561.db2.gz UDSFUCPYLJORLJ-UHFFFAOYSA-N 0 3 179.238 2.468 50 0 AEAAHN Fc1ccccc1CNC1CC1 795097 169088032 /nfs/dbraw/zinc/08/80/32/169088032.db2.gz UZYPFBRRGVZJNV-UHFFFAOYSA-N 0 3 165.211 2.078 50 0 AEAAHN N=C(N)c1ccc(-c2ccccc2)cn1 71186707 169140157 /nfs/dbraw/zinc/14/01/57/169140157.db2.gz ZWYZCIBWXUIESW-UHFFFAOYSA-N 0 3 197.241 2.033 50 0 in-vitro AEAAHN N=C(N)c1cccc(-c2ccccc2)n1 34264510 169141772 /nfs/dbraw/zinc/14/17/72/169141772.db2.gz PLAOURGAPYYYGD-UHFFFAOYSA-N 0 3 197.241 2.033 50 0 AEAAHN NCc1cc(C(F)(F)F)ccc1F 157349 169218327 /nfs/dbraw/zinc/21/83/27/169218327.db2.gz WIQWADYBGSRGCF-UHFFFAOYSA-N 0 3 193.143 2.303 50 0 in-vitro AEAAHN NCc1c(F)ccc(Cl)c1F 2574998 169218482 /nfs/dbraw/zinc/21/84/82/169218482.db2.gz VKKBGPPYRLLFIL-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 AEAAHN NCc1c(Cl)cccc1Cl 2563299 169218495 /nfs/dbraw/zinc/21/84/95/169218495.db2.gz VLVLNNQMURDGPM-UHFFFAOYSA-N 0 3 176.046 2.452 50 0 in-vitro AEAAHN NCc1cc(Cl)c(F)cc1F 14989315 169218515 /nfs/dbraw/zinc/21/85/15/169218515.db2.gz CZMMBJBQUHJIGX-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 AEAAHN NCc1c(F)cccc1C(F)(F)F 54967514 169218522 /nfs/dbraw/zinc/21/85/22/169218522.db2.gz FCYVKQRWNQRCFE-UHFFFAOYSA-N 0 3 193.143 2.303 50 0 in-vitro AEAAHN NCc1c(N)ccc(Cl)c1Cl 4344120 169218537 /nfs/dbraw/zinc/21/85/37/169218537.db2.gz AUPHGODJXYLKQK-UHFFFAOYSA-N 0 3 191.061 2.034 50 0 AEAAHN NCc1c(Cl)ccc(F)c1F 91252174 169218631 /nfs/dbraw/zinc/21/86/31/169218631.db2.gz JAGYKNBFONJOHV-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 AEAAHN NCc1c(F)cc(Cl)cc1F 12359216 169218849 /nfs/dbraw/zinc/21/88/49/169218849.db2.gz YBILGZZEXORCAH-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 AEAAHN NCc1c(F)ccc(F)c1Cl 2382101 169219424 /nfs/dbraw/zinc/21/94/24/169219424.db2.gz KDAQEMQCJMFSEP-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 in-vitro AEAAHN NCc1cc(C2CC2)ccc1F 52886447 169219548 /nfs/dbraw/zinc/21/95/48/169219548.db2.gz LIPMVQGETXGBLZ-UHFFFAOYSA-N 0 3 165.211 2.162 50 0 in-vitro AEAAHN NCc1cc(Cl)cc(Cl)c1N 44248709 169219843 /nfs/dbraw/zinc/21/98/43/169219843.db2.gz FGFGRHHZYOOWLA-UHFFFAOYSA-N 0 3 191.061 2.034 50 0 AEAAHN NCc1cc2ccc(Cl)cc2[nH]1 82635111 169219886 /nfs/dbraw/zinc/21/98/86/169219886.db2.gz WWVAAHJCJQMGKD-UHFFFAOYSA-N 0 3 180.638 2.280 50 0 AEAAHN NCc1cc2cc(F)ccc2s1 32625223 169220088 /nfs/dbraw/zinc/22/00/88/169220088.db2.gz VAFHNDAQEIJQSD-UHFFFAOYSA-N 0 3 181.235 2.499 50 0 in-vitro AEAAHN NCc1cc(F)c(F)cc1Cl 12359208 169220145 /nfs/dbraw/zinc/22/01/45/169220145.db2.gz HCVWEOQXADFPSJ-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 AEAAHN NCc1cc2c(Cl)nccc2s1 35270261 169220244 /nfs/dbraw/zinc/22/02/44/169220244.db2.gz LTEYSLHLONYRAK-UHFFFAOYSA-N 0 3 198.678 2.408 50 0 AEAAHN NCc1cc2c(s1)CCCC2 12394573 169220361 /nfs/dbraw/zinc/22/03/61/169220361.db2.gz ZPGXZQGGSZNSOI-UHFFFAOYSA-N 0 3 167.277 2.086 50 0 in-vitro AEAAHN NCc1cc(Cl)ccc1Cl 167027 169220423 /nfs/dbraw/zinc/22/04/23/169220423.db2.gz AKGJLIXNRPNPCH-UHFFFAOYSA-N 0 3 176.046 2.452 50 0 in-vitro AEAAHN NCc1cc(F)cc(Cl)c1F 108369140 169220461 /nfs/dbraw/zinc/22/04/61/169220461.db2.gz HLAHKRGVUNUSOY-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 in-vitro AEAAHN NCc1cc(F)c(Cl)cc1F 98209980 169220510 /nfs/dbraw/zinc/22/05/10/169220510.db2.gz UPIRDHDEXVPHCE-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 in-vitro AEAAHN NCc1cc2cc(Cl)ccc2[nH]1 2576551 169220920 /nfs/dbraw/zinc/22/09/20/169220920.db2.gz JPXQQXPBWCBYCW-UHFFFAOYSA-N 0 3 180.638 2.280 50 0 in-vitro AEAAHN NCc1cc(F)ccc1C(F)(F)F 2560182 169221120 /nfs/dbraw/zinc/22/11/20/169221120.db2.gz ZRDWPCJUMDGSCG-UHFFFAOYSA-N 0 3 193.143 2.303 50 0 in-vitro AEAAHN NCc1cc(F)cc(C(F)(F)F)c1 2169759 169221132 /nfs/dbraw/zinc/22/11/32/169221132.db2.gz ADHUUMWSWNPEMZ-UHFFFAOYSA-N 0 3 193.143 2.303 50 0 in-vitro AEAAHN NCc1ccc(C(F)(F)F)s1 82873214 169221521 /nfs/dbraw/zinc/22/15/21/169221521.db2.gz URCNBRUCDNJABW-UHFFFAOYSA-N 0 3 181.182 2.226 50 0 AEAAHN NCc1cc2sccc2s1 15021041 169221614 /nfs/dbraw/zinc/22/16/14/169221614.db2.gz HBYZEDBJHJWQLB-UHFFFAOYSA-N 0 3 169.274 2.422 50 0 AEAAHN NCc1cc2ccccc2s1 64943 169221920 /nfs/dbraw/zinc/22/19/20/169221920.db2.gz WKYFWFHTABURGB-UHFFFAOYSA-N 0 3 163.245 2.360 50 0 in-vitro AEAAHN NCc1ccc(C(F)(F)F)cc1F 2545257 169221990 /nfs/dbraw/zinc/22/19/90/169221990.db2.gz MQTBAGAVFDZXKF-UHFFFAOYSA-N 0 3 193.143 2.303 50 0 in-vitro AEAAHN NCc1ccc(Cl)cc1Cl 157574 169222143 /nfs/dbraw/zinc/22/21/43/169222143.db2.gz SJUKJZSTBBSGHF-UHFFFAOYSA-N 0 3 176.046 2.452 50 0 in-vitro AEAAHN NCc1ccc(-c2cccs2)nc1 12370507 169222183 /nfs/dbraw/zinc/22/21/83/169222183.db2.gz GFCYCUAXDJPKDB-UHFFFAOYSA-N 0 3 190.271 2.269 50 0 AEAAHN NCc1ccc(F)c(Cl)c1F 12359275 169222421 /nfs/dbraw/zinc/22/24/21/169222421.db2.gz PIIMDRFSWYVCLQ-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 in-vitro AEAAHN NCc1ccc(-c2ccccn2)s1 158564 169222428 /nfs/dbraw/zinc/22/24/28/169222428.db2.gz IGRYOGKSDSSQDE-UHFFFAOYSA-N 0 3 190.271 2.269 50 0 in-vitro AEAAHN NCc1ccc(-c2ccccc2)nc1 12370167 169222448 /nfs/dbraw/zinc/22/24/48/169222448.db2.gz YXWLMYSYKQXBQE-UHFFFAOYSA-N 0 3 184.242 2.207 50 0 in-vitro AEAAHN [NH3+]Cc1ccc([O-])c2ccccc12 71450973 169223225 /nfs/dbraw/zinc/22/32/25/169223225.db2.gz NEXBEXIEUGVLCR-UHFFFAOYSA-N 0 3 173.215 2.004 50 0 AEAAHN NCc1ccc(F)cc1C(F)(F)F 157362 169223863 /nfs/dbraw/zinc/22/38/63/169223863.db2.gz BLQGRYYLPWCHMA-UHFFFAOYSA-N 0 3 193.143 2.303 50 0 in-vitro AEAAHN NCc1cccc(Cl)c1Cl 404005 169224007 /nfs/dbraw/zinc/22/40/07/169224007.db2.gz JHBVZGONNIVXFJ-UHFFFAOYSA-N 0 3 176.046 2.452 50 0 in-vitro AEAAHN NCc1cccc(C(F)(F)F)c1F 2600081 169224206 /nfs/dbraw/zinc/22/42/06/169224206.db2.gz PQUYJDPJHOSOTN-UHFFFAOYSA-N 0 3 193.143 2.303 50 0 in-vitro AEAAHN NCc1ccccc1OC1CCCC1 9245900 169224303 /nfs/dbraw/zinc/22/43/03/169224303.db2.gz NYCBHEMCYMXECF-UHFFFAOYSA-N 0 3 191.274 2.467 50 0 in-vitro AEAAHN NCc1cccc(F)c1C(F)(F)F 38529602 169224316 /nfs/dbraw/zinc/22/43/16/169224316.db2.gz KLMQAQHIEMIVDJ-UHFFFAOYSA-N 0 3 193.143 2.303 50 0 AEAAHN NCc1ccccc1OC(F)(F)F 165237 169224591 /nfs/dbraw/zinc/22/45/91/169224591.db2.gz FYXMMFFZMQMXCQ-UHFFFAOYSA-N 0 3 191.152 2.044 50 0 in-vitro AEAAHN NCc1ccsc1C(F)(F)F 242649010 169225853 /nfs/dbraw/zinc/22/58/53/169225853.db2.gz RQYSJCRILBQIJH-UHFFFAOYSA-N 0 3 181.182 2.226 50 0 AEAAHN NCc1cnc(-c2ccccc2)s1 38493 169226334 /nfs/dbraw/zinc/22/63/34/169226334.db2.gz PKLIUDDDCZOCFU-UHFFFAOYSA-N 0 3 190.271 2.269 50 0 in-vitro AEAAHN NCc1cncc(-c2ccccc2)c1 82635604 169227490 /nfs/dbraw/zinc/22/74/90/169227490.db2.gz HGZDYYSMCSCHRZ-UHFFFAOYSA-N 0 3 184.242 2.207 50 0 AEAAHN NCc1csc(-c2cccs2)n1 158694 169228264 /nfs/dbraw/zinc/22/82/64/169228264.db2.gz VZBJIPJKJKKWPH-UHFFFAOYSA-N 0 3 196.300 2.330 50 0 in-vitro AEAAHN NCc1nc2ccc3ccccc3c2[nH]1 5909108 169228701 /nfs/dbraw/zinc/22/87/01/169228701.db2.gz OLXCQAPSFQXYCE-UHFFFAOYSA-N 0 3 197.241 2.175 50 0 AEAAHN NCc1csc2c1CCCC2 4789015 169229384 /nfs/dbraw/zinc/22/93/84/169229384.db2.gz BDGQTXKDNSURFT-UHFFFAOYSA-N 0 3 167.277 2.086 50 0 in-vitro AEAAHN NCc1csc(-c2ccccc2)n1 158876 169229481 /nfs/dbraw/zinc/22/94/81/169229481.db2.gz PMFCMLGAPHZRTE-UHFFFAOYSA-N 0 3 190.271 2.269 50 0 in-vitro AEAAHN NCc1csc(C(F)(F)F)c1 83273876 169229696 /nfs/dbraw/zinc/22/96/96/169229696.db2.gz FVTUPSGMSCIQAI-UHFFFAOYSA-N 0 3 181.182 2.226 50 0 AEAAHN NCc1scnc1-c1ccccc1 19093499 169232392 /nfs/dbraw/zinc/23/23/92/169232392.db2.gz WBOSMSPEYGADCU-UHFFFAOYSA-N 0 3 190.271 2.269 50 0 AEAAHN NCc1nsc2ccc(Cl)cc12 75601033 169232835 /nfs/dbraw/zinc/23/28/35/169232835.db2.gz XVGAOHPRNCVUTD-UHFFFAOYSA-N 0 3 198.678 2.408 50 0 AEAAHN N[C@@H](CF)c1cccc(Cl)c1 20285879 169245160 /nfs/dbraw/zinc/24/51/60/169245160.db2.gz HMWKDSZQAOITIQ-QMMMGPOBSA-N 0 3 173.618 2.309 50 0 AEAAHN N[C@@H](Cc1ccccc1)c1ccccn1 33966290 169247458 /nfs/dbraw/zinc/24/74/58/169247458.db2.gz UVVZCVILTRYDBS-LBPRGKRZSA-N 0 3 198.269 2.324 50 0 AEAAHN N[C@@H](c1ccccc1)c1ccncc1 847172 169248931 /nfs/dbraw/zinc/24/89/31/169248931.db2.gz DNIOUOCUBMTIDC-LBPRGKRZSA-N 0 3 184.242 2.130 50 0 AEAAHN N[C@@H](c1ccc(F)cc1)[C@H]1CCCO1 19421877 169248936 /nfs/dbraw/zinc/24/89/36/169248936.db2.gz JMAZFLXMFDYVDN-MNOVXSKESA-N 0 3 195.237 2.005 50 0 in-vitro AEAAHN N[C@@H](c1ccccn1)C1CCCC1 37466277 169249074 /nfs/dbraw/zinc/24/90/74/169249074.db2.gz VRSXRUYHYMYXKO-LLVKDONJSA-N 0 3 176.263 2.272 50 0 in-vitro AEAAHN N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1 19421873 169249227 /nfs/dbraw/zinc/24/92/27/169249227.db2.gz JMAZFLXMFDYVDN-QWRGUYRKSA-N 0 3 195.237 2.005 50 0 in-vitro AEAAHN N[C@@H](c1ccccc1)c1ccc(O)cc1 4206133 169249382 /nfs/dbraw/zinc/24/93/82/169249382.db2.gz SORXTEGDLMCGFT-ZDUSSCGKSA-N 0 3 199.253 2.440 50 0 in-vitro AEAAHN N[C@@H](c1ncccc1Cl)C1CC1 104451003 169249435 /nfs/dbraw/zinc/24/94/35/169249435.db2.gz XRTJTKZIRURIBJ-MRVPVSSYSA-N 0 3 182.654 2.145 50 0 AEAAHN N[C@@H](c1ccccc1)c1cccnc1 4413657 169249501 /nfs/dbraw/zinc/24/95/01/169249501.db2.gz XDYKWHGBZMOSDC-LBPRGKRZSA-N 0 3 184.242 2.130 50 0 in-vitro AEAAHN N[C@@H](c1cc(F)ccc1F)C1CC1 3739476 169249629 /nfs/dbraw/zinc/24/96/29/169249629.db2.gz WTUQJXAMZDXBID-SNVBAGLBSA-N 0 3 183.201 2.375 50 0 in-vitro AEAAHN N[C@@H](c1ccc(Cl)cn1)C1CC1 82707489 169249869 /nfs/dbraw/zinc/24/98/69/169249869.db2.gz SSHASSTUUGRIFR-SECBINFHSA-N 0 3 182.654 2.145 50 0 AEAAHN N[C@@H](c1ccncc1)c1cccs1 19735745 169250038 /nfs/dbraw/zinc/25/00/38/169250038.db2.gz WYKAXGUAJSHNGL-JTQLQIEISA-N 0 3 190.271 2.191 50 0 AEAAHN N[C@@H](c1ccccc1)c1ccoc1 35379501 169250174 /nfs/dbraw/zinc/25/01/74/169250174.db2.gz LCVVSTSZQSMUOK-NSHDSACASA-N 0 3 173.215 2.328 50 0 in-vitro AEAAHN N[C@@H]1CC2(CCC2)Oc2ccccc21 74941813 169250697 /nfs/dbraw/zinc/25/06/97/169250697.db2.gz QFQGXOGAIJYSFK-SNVBAGLBSA-N 0 3 189.258 2.392 50 0 in-vitro AEAAHN N[C@@H]1CCOc2c(Cl)cccc21 16082967 169254081 /nfs/dbraw/zinc/25/40/81/169254081.db2.gz YCWHOLRRUIEVQK-MRVPVSSYSA-N 0 3 183.638 2.122 50 0 in-vitro AEAAHN N[C@@H]1CCOc2cc(Cl)ccc21 74284279 169254111 /nfs/dbraw/zinc/25/41/11/169254111.db2.gz ZKRTWXXJEXSHCT-MRVPVSSYSA-N 0 3 183.638 2.122 50 0 AEAAHN N[C@@H]1CCOc2ccc(Cl)cc21 11849014 169254608 /nfs/dbraw/zinc/25/46/08/169254608.db2.gz DLMNYSHJWHCTOD-MRVPVSSYSA-N 0 3 183.638 2.122 50 0 in-vitro AEAAHN N[C@@H]1CCc2cc(F)c(F)c(F)c21 62706482 169256145 /nfs/dbraw/zinc/25/61/45/169256145.db2.gz AGLRNHNWBVPFHK-ZCFIWIBFSA-N 0 3 187.164 2.050 50 0 AEAAHN N[C@H](CF)c1cccc(Cl)c1 20285882 169264860 /nfs/dbraw/zinc/26/48/60/169264860.db2.gz HMWKDSZQAOITIQ-MRVPVSSYSA-N 0 3 173.618 2.309 50 0 AEAAHN N[C@H](Cc1ccccc1)c1ccccn1 33966291 169268728 /nfs/dbraw/zinc/26/87/28/169268728.db2.gz UVVZCVILTRYDBS-GFCCVEGCSA-N 0 3 198.269 2.324 50 0 AEAAHN N[C@H](c1ncccc1Cl)C1CC1 104667710 169269076 /nfs/dbraw/zinc/26/90/76/169269076.db2.gz XRTJTKZIRURIBJ-QMMMGPOBSA-N 0 3 182.654 2.145 50 0 AEAAHN N[C@H](c1ccc(F)cc1)[C@H]1CCCO1 19421875 169269133 /nfs/dbraw/zinc/26/91/33/169269133.db2.gz JMAZFLXMFDYVDN-GHMZBOCLSA-N 0 3 195.237 2.005 50 0 in-vitro AEAAHN N[C@H](c1cc(F)ccc1F)C1CC1 3739477 169269357 /nfs/dbraw/zinc/26/93/57/169269357.db2.gz WTUQJXAMZDXBID-JTQLQIEISA-N 0 3 183.201 2.375 50 0 in-vitro AEAAHN N[C@H](c1ccncc1)c1cccs1 19735746 169269420 /nfs/dbraw/zinc/26/94/20/169269420.db2.gz WYKAXGUAJSHNGL-SNVBAGLBSA-N 0 3 190.271 2.191 50 0 AEAAHN N[C@H](c1ccccn1)C1CCCC1 37466279 169269498 /nfs/dbraw/zinc/26/94/98/169269498.db2.gz VRSXRUYHYMYXKO-NSHDSACASA-N 0 3 176.263 2.272 50 0 in-vitro AEAAHN N[C@H](c1ccccc1)c1ccoc1 35379502 169269558 /nfs/dbraw/zinc/26/95/58/169269558.db2.gz LCVVSTSZQSMUOK-LLVKDONJSA-N 0 3 173.215 2.328 50 0 in-vitro AEAAHN N[C@H](c1ccccc1)c1cccnc1 4413658 169269642 /nfs/dbraw/zinc/26/96/42/169269642.db2.gz XDYKWHGBZMOSDC-GFCCVEGCSA-N 0 3 184.242 2.130 50 0 in-vitro AEAAHN N[C@H](c1ccccc1)c1ccc(O)cc1 4206134 169269748 /nfs/dbraw/zinc/26/97/48/169269748.db2.gz SORXTEGDLMCGFT-CYBMUJFWSA-N 0 3 199.253 2.440 50 0 in-vitro AEAAHN N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1 19421871 169270085 /nfs/dbraw/zinc/27/00/85/169270085.db2.gz JMAZFLXMFDYVDN-WDEREUQCSA-N 0 3 195.237 2.005 50 0 in-vitro AEAAHN N[C@H](c1ccccc1)c1ccncc1 847173 169270238 /nfs/dbraw/zinc/27/02/38/169270238.db2.gz DNIOUOCUBMTIDC-GFCCVEGCSA-N 0 3 184.242 2.130 50 0 AEAAHN N[C@H]1CC2(CCC2)Oc2ccccc21 74941814 169271070 /nfs/dbraw/zinc/27/10/70/169271070.db2.gz QFQGXOGAIJYSFK-JTQLQIEISA-N 0 3 189.258 2.392 50 0 in-vitro AEAAHN N[C@H]1CCOc2c(Cl)cccc21 16082968 169274527 /nfs/dbraw/zinc/27/45/27/169274527.db2.gz YCWHOLRRUIEVQK-QMMMGPOBSA-N 0 3 183.638 2.122 50 0 in-vitro AEAAHN N[C@H]1CCOc2ccc(Cl)cc21 11849015 169275790 /nfs/dbraw/zinc/27/57/90/169275790.db2.gz DLMNYSHJWHCTOD-QMMMGPOBSA-N 0 3 183.638 2.122 50 0 in-vitro AEAAHN N[C@H]1CCc2cc(F)c(F)c(F)c21 62706485 169276252 /nfs/dbraw/zinc/27/62/52/169276252.db2.gz AGLRNHNWBVPFHK-LURJTMIESA-N 0 3 187.164 2.050 50 0 AEAAHN N[C@H]1CCOc2cc(Cl)ccc21 74284276 169276394 /nfs/dbraw/zinc/27/63/94/169276394.db2.gz ZKRTWXXJEXSHCT-QMMMGPOBSA-N 0 3 183.638 2.122 50 0 AEAAHN Nc1c2c(nc3ccccc13)CCC2 4257702 169283351 /nfs/dbraw/zinc/28/33/51/169283351.db2.gz GYSCQDBTSDBCGY-UHFFFAOYSA-N 0 3 184.242 2.306 50 0 in-vitro AEAAHN Nc1cc(OC2CCCCC2)ccn1 72192457 169287161 /nfs/dbraw/zinc/28/71/61/169287161.db2.gz HTXVZQZETSINFM-UHFFFAOYSA-N 0 3 192.262 2.375 50 0 AEAAHN Nc1ccc2nc(C3CCC3)[nH]c2c1 19504940 169295406 /nfs/dbraw/zinc/29/54/06/169295406.db2.gz YZMUYZRVSLJPIN-UHFFFAOYSA-N 0 3 187.246 2.413 50 0 in-vitro AEAAHN Nc1ccc2nc(C3CC3)[nH]c2c1 19807347 169295954 /nfs/dbraw/zinc/29/59/54/169295954.db2.gz OPNFPQPOXBKHMM-UHFFFAOYSA-N 0 3 173.219 2.023 50 0 AEAAHN Nc1ccccc1[C@@H](N)c1ccccc1 20272720 169298864 /nfs/dbraw/zinc/29/88/64/169298864.db2.gz SJCSSVLZFASSLN-ZDUSSCGKSA-N 0 3 198.269 2.317 50 0 in-vitro AEAAHN Nc1ccccc1[C@H](N)c1ccccc1 20272722 169298889 /nfs/dbraw/zinc/29/88/89/169298889.db2.gz SJCSSVLZFASSLN-CYBMUJFWSA-N 0 3 198.269 2.317 50 0 in-vitro AEAAHN Nc1ccnc(-c2cccc(C=O)c2)c1 74938264 169299453 /nfs/dbraw/zinc/29/94/53/169299453.db2.gz UJPCXXHCHFYZNW-UHFFFAOYSA-N 0 3 198.225 2.143 50 0 in-vitro AEAAHN Nc1ccnc(-c2ccccc2)c1 2382960 169299849 /nfs/dbraw/zinc/29/98/49/169299849.db2.gz CHVKPWIABFICLK-UHFFFAOYSA-N 0 3 170.215 2.331 50 0 in-vitro AEAAHN Nc1ccnc(-c2ccc(F)cc2)c1 47203676 169299951 /nfs/dbraw/zinc/29/99/51/169299951.db2.gz IEBCJUDHPGHCAD-UHFFFAOYSA-N 0 3 188.205 2.470 50 0 in-vitro AEAAHN Nc1ccncc1NCc1ccccc1 40435355 169300226 /nfs/dbraw/zinc/30/02/26/169300226.db2.gz SELGUEJXCMDJLV-UHFFFAOYSA-N 0 3 199.257 2.276 50 0 in-vitro AEAAHN Nc1ccncc1-c1ccccc1 47207257 169300437 /nfs/dbraw/zinc/30/04/37/169300437.db2.gz GRTBROPARUQBTJ-UHFFFAOYSA-N 0 3 170.215 2.331 50 0 in-vitro AEAAHN Nc1ccncc1Oc1ccccc1 4796 169301085 /nfs/dbraw/zinc/30/10/85/169301085.db2.gz SQYHOEIWHSFLOA-UHFFFAOYSA-N 0 3 186.214 2.456 50 0 in-vitro AEAAHN Nc1cnccc1Nc1ccccc1 20584609 169303040 /nfs/dbraw/zinc/30/30/40/169303040.db2.gz FVUVDAATDDOHKA-UHFFFAOYSA-N 0 3 185.230 2.407 50 0 AEAAHN Nc1nc(-c2ccc(Cl)cc2)c[nH]1 19091526 169308344 /nfs/dbraw/zinc/30/83/44/169308344.db2.gz YAMJPTFYDZETMP-UHFFFAOYSA-N 0 3 193.637 2.312 50 0 AEAAHN O=C(c1ccccc1)[C@@H]1CCCCN1 58327472 169362607 /nfs/dbraw/zinc/36/26/07/169362607.db2.gz OXNQBVSEZJBIRI-NSHDSACASA-N 0 3 189.258 2.011 50 0 in-vitro AEAAHN O=C(c1ccccc1)[C@H]1CCCCN1 58327477 169363479 /nfs/dbraw/zinc/36/34/79/169363479.db2.gz OXNQBVSEZJBIRI-LLVKDONJSA-N 0 3 189.258 2.011 50 0 in-vitro AEAAHN O=C1CCCC[C@@H]1N1CCCCCC1 37332619 169370462 /nfs/dbraw/zinc/37/04/62/169370462.db2.gz IJRYZNMWTAVFKX-NSHDSACASA-N 0 3 195.306 2.374 50 0 in-vitro AEAAHN O=C1CCCC[C@H]1N1CCCCCC1 37332617 169371273 /nfs/dbraw/zinc/37/12/73/169371273.db2.gz IJRYZNMWTAVFKX-LLVKDONJSA-N 0 3 195.306 2.374 50 0 in-vitro AEAAHN c1cc(CNC[C@H]2CCCO2)cs1 7524990 169470770 /nfs/dbraw/zinc/47/07/70/169470770.db2.gz ZFFUGRZKROKZCW-SNVBAGLBSA-N 0 3 197.303 2.017 50 0 AEAAHN c1ccc(NC2=NCCC2)cc1 7023361 169476812 /nfs/dbraw/zinc/47/68/12/169476812.db2.gz ZTRARGHXCLHSIQ-UHFFFAOYSA-N 0 3 160.220 2.291 50 0 AEAAHN c1ccc2oc([C@H]3CCCN3)nc2c1 4205331 169481389 /nfs/dbraw/zinc/48/13/89/169481389.db2.gz XKEVDZMTMKDMAT-SECBINFHSA-N 0 3 188.230 2.252 50 0 AEAAHN c1csc([C@H]2CSCCN2)c1 41203272 169486445 /nfs/dbraw/zinc/48/64/45/169486445.db2.gz VLALEQCRKOSSHW-SSDOTTSWSA-N 0 3 185.317 2.126 50 0 in-vitro AEAAHN c1cncc(CN2CCCCCC2)c1 238620 170993718 /nfs/dbraw/zinc/99/37/18/170993718.db2.gz MFQTUGIPPFHUAK-UHFFFAOYSA-N 0 3 190.290 2.458 50 0 AEAAHN Cc1ccccc1[C@@H](N)c1ccncc1 4536702 171012840 /nfs/dbraw/zinc/01/28/40/171012840.db2.gz ODUGKKIZGXGYDM-ZDUSSCGKSA-N 0 3 198.269 2.438 50 0 in-vitro AEAAHN Cc1ccccc1[C@H](N)c1ccncc1 4536700 171013307 /nfs/dbraw/zinc/01/33/07/171013307.db2.gz ODUGKKIZGXGYDM-CYBMUJFWSA-N 0 3 198.269 2.438 50 0 in-vitro AEAAHN CC1(C)CO[C@@H](c2ccccc2)CN1 4748479 171014076 /nfs/dbraw/zinc/01/40/76/171014076.db2.gz KJUOROGOOZJYAI-LLVKDONJSA-N 0 3 191.274 2.126 50 0 in-vitro AEAAHN c1ccc(CN2CCSCC2)cc1 4977451 171014565 /nfs/dbraw/zinc/01/45/65/171014565.db2.gz OYLTYHXSZIVBOZ-UHFFFAOYSA-N 0 3 193.315 2.235 50 0 AEAAHN CN1CCC(Nc2ccccc2)CC1 5318437 171016722 /nfs/dbraw/zinc/01/67/22/171016722.db2.gz GXJSWUKLJQHQFZ-UHFFFAOYSA-N 0 3 190.290 2.193 50 0 in-vitro AEAAHN c1cc(CNC2CC2)cs1 7525060 171021611 /nfs/dbraw/zinc/02/16/11/171021611.db2.gz ZRAZEIFZGQCHCF-UHFFFAOYSA-N 0 3 153.250 2.000 50 0 in-vitro AEAAHN COc1ccccc1CNC(C)C 8728584 171022432 /nfs/dbraw/zinc/02/24/32/171022432.db2.gz CWHRRDWIVPFDOQ-UHFFFAOYSA-N 0 3 179.263 2.193 50 0 in-vitro AEAAHN O=Cc1ccc(CN2CCCC2)cc1 12370521 171025563 /nfs/dbraw/zinc/02/55/63/171025563.db2.gz MTBYCACQSYAYCC-UHFFFAOYSA-N 0 3 189.258 2.095 50 0 AEAAHN O=Cc1cccc(CN2CCCC2)c1 12370525 171025705 /nfs/dbraw/zinc/02/57/05/171025705.db2.gz XHHOLQHPKIDQEM-UHFFFAOYSA-N 0 3 189.258 2.095 50 0 in-vitro AEAAHN CCSC(=N)Nc1ccc(O)cc1 13762673 171028134 /nfs/dbraw/zinc/02/81/34/171028134.db2.gz IKMURRHSVREPAW-UHFFFAOYSA-N 0 3 196.275 2.492 50 0 AEAAHN CCN(CC)[C@@H](CN)c1cccs1 19795687 171036138 /nfs/dbraw/zinc/03/61/38/171036138.db2.gz BXFPJJOOGWGYJZ-VIFPVBQESA-N 0 3 198.335 2.090 50 0 AEAAHN c1cncc(CNc2ccncc2)c1 19996967 171037316 /nfs/dbraw/zinc/03/73/16/171037316.db2.gz VPXKMWXEJMXJII-UHFFFAOYSA-N 0 3 185.230 2.089 50 0 in-vitro AEAAHN CCN(CC)[C@@H](CN)c1ccsc1 22173550 171042194 /nfs/dbraw/zinc/04/21/94/171042194.db2.gz LMACEHBBGMXZMU-JTQLQIEISA-N 0 3 198.335 2.090 50 0 AEAAHN O=Cc1ccccc1CN1CCCC1 22862383 171042757 /nfs/dbraw/zinc/04/27/57/171042757.db2.gz VGBAYVFYNVGALQ-UHFFFAOYSA-N 0 3 189.258 2.095 50 0 in-vitro AEAAHN Brc1ccc2c(c1)CNC2 26894154 171046165 /nfs/dbraw/zinc/04/61/65/171046165.db2.gz KJCXRORGYAHAAH-UHFFFAOYSA-N 0 3 198.063 2.052 50 0 in-vitro AEAAHN Cc1ccccc1[C@@H]1CN[C@@H](C)CO1 32008385 171049261 /nfs/dbraw/zinc/04/92/61/171049261.db2.gz OLLIJLILAIMCRH-JQWIXIFHSA-N 0 3 191.274 2.044 50 0 in-vitro AEAAHN Cc1ccccc1[C@@H]1CN[C@H](C)CO1 32008384 171049587 /nfs/dbraw/zinc/04/95/87/171049587.db2.gz OLLIJLILAIMCRH-PWSUYJOCSA-N 0 3 191.274 2.044 50 0 in-vitro AEAAHN CN(C)CCOc1ccc(Cl)cc1 33809171 171051315 /nfs/dbraw/zinc/05/13/15/171051315.db2.gz KKPXBCIAUAJAHE-UHFFFAOYSA-N 0 3 199.681 2.280 50 0 AEAAHN c1ccc(CC[C@H]2NCCS2)cc1 33825010 171051394 /nfs/dbraw/zinc/05/13/94/171051394.db2.gz GDAXTEJEEKLPPO-NSHDSACASA-N 0 3 193.315 2.282 50 0 AEAAHN c1ccc(CC[C@@H]2NCCS2)cc1 33825008 171051687 /nfs/dbraw/zinc/05/16/87/171051687.db2.gz GDAXTEJEEKLPPO-LLVKDONJSA-N 0 3 193.315 2.282 50 0 AEAAHN CN(C)CCOc1ccccc1Cl 33809170 171051755 /nfs/dbraw/zinc/05/17/55/171051755.db2.gz DVIRPJGGEYODOZ-UHFFFAOYSA-N 0 3 199.681 2.280 50 0 AEAAHN Nc1ccc(F)cc1CN1CCCC1 35308360 171059250 /nfs/dbraw/zinc/05/92/50/171059250.db2.gz OTKNIWUFVLBRDV-UHFFFAOYSA-N 0 3 194.253 2.004 50 0 AEAAHN Oc1ccc(CN2CCCCC2)cc1 35975814 171060080 /nfs/dbraw/zinc/06/00/80/171060080.db2.gz BPCKWVMOXOYTQI-UHFFFAOYSA-N 0 3 191.274 2.378 50 0 AEAAHN NC1(c2nccs2)CCCCC1 41059623 171082683 /nfs/dbraw/zinc/08/26/83/171082683.db2.gz CAAJPTLJFFNIKC-UHFFFAOYSA-N 0 3 182.292 2.261 50 0 AEAAHN CC(C)c1ccccc1OC1CNC1 42769885 171086508 /nfs/dbraw/zinc/08/65/08/171086508.db2.gz ZVPUBUXWAWHDNU-UHFFFAOYSA-N 0 3 191.274 2.161 50 0 AEAAHN CC(C)c1cccc(OC2CNC2)c1 42769933 171086974 /nfs/dbraw/zinc/08/69/74/171086974.db2.gz MCDJBUDADKOVGP-UHFFFAOYSA-N 0 3 191.274 2.161 50 0 AEAAHN c1ccc([C@@H]2CCCCCN2)nc1 51267659 171096997 /nfs/dbraw/zinc/09/69/97/171096997.db2.gz UHHGQPLKNWNWOW-JTQLQIEISA-N 0 3 176.263 2.286 50 0 in-vitro AEAAHN CCCc1nccn1-c1ccncc1 65387222 171104081 /nfs/dbraw/zinc/10/40/81/171104081.db2.gz BZOTTYWURRJVPL-UHFFFAOYSA-N 0 3 187.246 2.220 50 0 AEAAHN Oc1ccc(CN2CCCC2)cc1F 66347576 171105283 /nfs/dbraw/zinc/10/52/83/171105283.db2.gz LMSWEQHZZAVVHG-UHFFFAOYSA-N 0 3 195.237 2.127 50 0 AEAAHN NC1(c2cc(Cl)ccc2F)CC1 83264422 171128653 /nfs/dbraw/zinc/12/86/53/171128653.db2.gz IEKUEFOBQJYKHH-UHFFFAOYSA-N 0 3 185.629 2.427 50 0 AEAAHN c1cnc2c(c1)CCC[C@H]2NC1CC1 83823713 171130468 /nfs/dbraw/zinc/13/04/68/171130468.db2.gz DPCMPFLXANRCAX-LLVKDONJSA-N 0 3 188.274 2.211 50 0 AEAAHN c1cnc2c(c1)CCC[C@@H]2NC1CC1 83823714 171131213 /nfs/dbraw/zinc/13/12/13/171131213.db2.gz DPCMPFLXANRCAX-NSHDSACASA-N 0 3 188.274 2.211 50 0 AEAAHN CN(C)CCOc1cccc(Cl)c1 4905498 171164209 /nfs/dbraw/zinc/16/42/09/171164209.db2.gz SZFPCKKLETZFDQ-UHFFFAOYSA-N 0 3 199.681 2.280 50 0 AEAAHN CC(C)(C)C(=O)CCN1CCCCC1 4363180 171164329 /nfs/dbraw/zinc/16/43/29/171164329.db2.gz NMXXPJCNGVQNIB-UHFFFAOYSA-N 0 3 197.322 2.478 50 0 AEAAHN NC1(c2c(F)cccc2F)CCC1 82875499 171176583 /nfs/dbraw/zinc/17/65/83/171176583.db2.gz HDBXUXZFDZHWLW-UHFFFAOYSA-N 0 3 183.201 2.303 50 0 AEAAHN Fc1cc(Cl)c2c(c1)CNCC2 224551769 171183493 /nfs/dbraw/zinc/18/34/93/171183493.db2.gz MXSASXMQAPMODV-UHFFFAOYSA-N 0 3 185.629 2.125 50 0 AEAAHN Cc1cc2c(nc1C)NCCC2 238542954 344812129 /nfs/dbraw/zinc/81/21/29/344812129.db2.gz JSOQMKWXHKLASR-UHFFFAOYSA-N 0 3 162.236 2.057 50 0 AEAAHN C[C@@H]1N[C@H](C)CO[C@H]1c1ccccc1 36673540 351458940 /nfs/dbraw/zinc/45/89/40/351458940.db2.gz YKCSYIYQRSVLAK-JFGNBEQYSA-N 0 3 191.274 2.125 50 0 in-vitro AEAAHN NCc1cc(-c2ccccc2)ns1 75396412 325606433 /nfs/dbraw/zinc/60/64/33/325606433.db2.gz KCTFFVBSAKUXLG-UHFFFAOYSA-N 0 3 190.271 2.269 50 0 AEAAHN CCN(CC)C/C=C(/C)Cl 96026359 325612842 /nfs/dbraw/zinc/61/28/42/325612842.db2.gz RKXMDOJHSMSEKQ-VURMDHGXSA-N 0 3 161.676 2.471 50 0 AEAAHN Cc1ccc(C(=O)CCN(C)C)cc1 50197 342925090 /nfs/dbraw/zinc/92/50/90/342925090.db2.gz CDRIHKYUUKWROD-UHFFFAOYSA-N 0 3 191.274 2.129 50 0 AEAAHN CN(C)Cc1c[nH]c2ccccc12 73686 342925802 /nfs/dbraw/zinc/92/58/02/342925802.db2.gz OCDGBSUVYYVKQZ-UHFFFAOYSA-N 0 3 174.247 2.230 50 0 endogenous,in-man AEAAHN C[C@H]1CN=C(NC2CCCCC2)S1 135007 342927656 /nfs/dbraw/zinc/92/76/56/342927656.db2.gz YTOWYFLOSOHRDY-QMMMGPOBSA-N 0 3 198.335 2.400 50 0 in-vitro AEAAHN C[C@@H]1CN=C(NC2CCCCC2)S1 135009 342927735 /nfs/dbraw/zinc/92/77/35/342927735.db2.gz YTOWYFLOSOHRDY-MRVPVSSYSA-N 0 3 198.335 2.400 50 0 in-vitro AEAAHN C[C@H]1CN(C2CCCCC2)CCC1=O 129236 342927837 /nfs/dbraw/zinc/92/78/37/342927837.db2.gz SHFOBFYCUAWAOO-JTQLQIEISA-N 0 3 195.306 2.230 50 0 AEAAHN Cc1cc(CN(C)C)cc(C)c1O 152729 342928647 /nfs/dbraw/zinc/92/86/47/342928647.db2.gz LCWKIAHCEIHHJE-UHFFFAOYSA-N 0 3 179.263 2.071 50 0 in-vitro AEAAHN c1ccc(CCN2CCCCC2)nc1 152565 342928682 /nfs/dbraw/zinc/92/86/82/342928682.db2.gz ZOXWZYTVCGKPOX-UHFFFAOYSA-N 0 3 190.290 2.110 50 0 AEAAHN Cc1cc(N)c2ccccc2n1 157475 342929333 /nfs/dbraw/zinc/92/93/33/342929333.db2.gz COCFIBRMFPWUDW-UHFFFAOYSA-N 0 3 158.204 2.125 50 0 in-vitro AEAAHN C[C@H](CN(C)C)C(=O)c1ccccc1 186022 342931272 /nfs/dbraw/zinc/93/12/72/342931272.db2.gz IBKTXALXQACSRE-SNVBAGLBSA-N 0 3 191.274 2.067 50 0 in-vitro AEAAHN C[C@@]12CCN[C@]1(C)Nc1ccccc12 270803 342932450 /nfs/dbraw/zinc/93/24/50/342932450.db2.gz YRGOWDBYXNBWFD-NWDGAFQWSA-N 0 3 188.274 2.079 50 0 biogenic AEAAHN C[C@@]12NCC[C@@]1(C)c1ccccc1N2 270800 342932453 /nfs/dbraw/zinc/93/24/53/342932453.db2.gz YRGOWDBYXNBWFD-RYUDHWBXSA-N 0 3 188.274 2.079 50 0 biogenic AEAAHN CC(C)c1nc2ccc(N)cc2[nH]1 337259 342934479 /nfs/dbraw/zinc/93/44/79/342934479.db2.gz CSAYYKPWXOVGEU-UHFFFAOYSA-N 0 3 175.235 2.269 50 0 AEAAHN Oc1cccc(CN2CCCCC2)c1 347230 342934915 /nfs/dbraw/zinc/93/49/15/342934915.db2.gz ORGBERFQYFWYGX-UHFFFAOYSA-N 0 3 191.274 2.378 50 0 in-vitro AEAAHN c1ccc(CN2CCCCC2)nc1 393794 342937158 /nfs/dbraw/zinc/93/71/58/342937158.db2.gz KTXLDFXGPHVDFV-UHFFFAOYSA-N 0 3 176.263 2.068 50 0 in-vitro AEAAHN CN(C)Cc1c[nH]c2cc(F)ccc12 402908 342938363 /nfs/dbraw/zinc/93/83/63/342938363.db2.gz PAAOUYLDLVHKKR-UHFFFAOYSA-N 0 3 192.237 2.369 50 0 in-vitro AEAAHN CN(c1ccccc1)c1ccncc1N 481259 342939623 /nfs/dbraw/zinc/93/96/23/342939623.db2.gz WZJGJQFRGIFZNC-UHFFFAOYSA-N 0 3 199.257 2.432 50 0 AEAAHN C[C@H](CN(C)C)C(=O)c1ccsc1 480770 342939696 /nfs/dbraw/zinc/93/96/96/342939696.db2.gz QSIISOLXWZWFAO-MRVPVSSYSA-N 0 3 197.303 2.129 50 0 AEAAHN CN1CCCC[C@@H]1c1cccnc1 517558 342940286 /nfs/dbraw/zinc/94/02/86/342940286.db2.gz WHAIHNKQZOMXJJ-LLVKDONJSA-N 0 3 176.263 2.238 50 0 biogenic,in-vitro AEAAHN CN1CCCC[C@H]1c1cccnc1 517556 342940440 /nfs/dbraw/zinc/94/04/40/342940440.db2.gz WHAIHNKQZOMXJJ-NSHDSACASA-N 0 3 176.263 2.238 50 0 biogenic,in-vitro AEAAHN CN1CCc2cccc(Cl)c2CC1 900633 342942044 /nfs/dbraw/zinc/94/20/44/342942044.db2.gz RSRUDTPYRBLHEO-UHFFFAOYSA-N 0 3 195.693 2.370 50 0 in-vivo AEAAHN CN1CC=C(c2ccccc2)CC1 968184 342942345 /nfs/dbraw/zinc/94/23/45/342942345.db2.gz PLRACCBDVIHHLZ-UHFFFAOYSA-N 0 3 173.259 2.406 50 0 in-vivo AEAAHN c1ccc(C2=NCCC2)cc1 1444858 342945264 /nfs/dbraw/zinc/94/52/64/342945264.db2.gz PQZAWZGYOZRUFT-UHFFFAOYSA-N 0 3 145.205 2.270 50 0 in-vitro AEAAHN C[C@H](c1cccc(O)c1)N(C)C 1577510 342948848 /nfs/dbraw/zinc/94/88/48/342948848.db2.gz GQZXRLWUYONVCP-MRVPVSSYSA-N 0 3 165.236 2.015 50 0 in-vitro AEAAHN CN(C)Cc1cn(C)c2ccccc12 1584642 342949150 /nfs/dbraw/zinc/94/91/50/342949150.db2.gz QAJUUSZYZIUHQI-UHFFFAOYSA-N 0 3 188.274 2.240 50 0 AEAAHN CC1CCN(Cc2cccnc2)CC1 1619774 342952562 /nfs/dbraw/zinc/95/25/62/342952562.db2.gz POAJSVBPXQOKQI-UHFFFAOYSA-N 0 3 190.290 2.314 50 0 AEAAHN CCCCNCc1ccco1 1632729 342953495 /nfs/dbraw/zinc/95/34/95/342953495.db2.gz FTACOWCYJXGWAM-UHFFFAOYSA-N 0 3 153.225 2.169 50 0 in-vitro AEAAHN CC1=NCCc2ccccc21 1641687 342953726 /nfs/dbraw/zinc/95/37/26/342953726.db2.gz JZZLDIIDMFCOGF-UHFFFAOYSA-N 0 3 145.205 2.052 50 0 in-vitro AEAAHN CC1(C)CO[C@H](c2ccccc2)CN1 1656378 342954763 /nfs/dbraw/zinc/95/47/63/342954763.db2.gz KJUOROGOOZJYAI-NSHDSACASA-N 0 3 191.274 2.126 50 0 in-vitro AEAAHN CN1CC=C(c2ccc(O)cc2)CC1 1706757 342961048 /nfs/dbraw/zinc/96/10/48/342961048.db2.gz GIGCUVKCMPXMAZ-UHFFFAOYSA-N 0 3 189.258 2.111 50 0 AEAAHN CN(C)C/C=C/c1ccccc1 1842948 342964828 /nfs/dbraw/zinc/96/48/28/342964828.db2.gz SYUYXOYNRMMOGW-RMKNXTFCSA-N 0 3 161.248 2.261 50 0 AEAAHN CCCCc1ccc2[nH]c(N)nc2c1 2034559 342967882 /nfs/dbraw/zinc/96/78/82/342967882.db2.gz DDILIJVAQMXPMR-UHFFFAOYSA-N 0 3 189.262 2.488 50 0 AEAAHN CCCCc1ccc2nc(N)[nH]c2c1 2034559 342967884 /nfs/dbraw/zinc/96/78/84/342967884.db2.gz DDILIJVAQMXPMR-UHFFFAOYSA-N 0 3 189.262 2.488 50 0 AEAAHN CC(C)[C@H](N)c1nc2ccccc2[nH]1 2338910 342971514 /nfs/dbraw/zinc/97/15/14/342971514.db2.gz JDPVJORLNSVLOK-JTQLQIEISA-N 0 3 189.262 2.219 50 0 in-vitro AEAAHN CC(C)[C@@H](N)c1nc2ccccc2[nH]1 2338912 342971519 /nfs/dbraw/zinc/97/15/19/342971519.db2.gz JDPVJORLNSVLOK-SNVBAGLBSA-N 0 3 189.262 2.219 50 0 in-vitro AEAAHN Cc1ccc([C@H]2CCCN2C)cn1 2526416 342974243 /nfs/dbraw/zinc/97/42/43/342974243.db2.gz SWNIAVIKMKSDBJ-LLVKDONJSA-N 0 3 176.263 2.157 50 0 in-vitro AEAAHN CC[C@H](N)c1nc2cc(C)ccc2[nH]1 2559705 342976523 /nfs/dbraw/zinc/97/65/23/342976523.db2.gz UAUIXCLRTQDOOJ-QMMMGPOBSA-N 0 3 189.262 2.281 50 0 in-vitro AEAAHN CC[C@H](N)c1nc2ccc(C)cc2[nH]1 2559705 342976524 /nfs/dbraw/zinc/97/65/24/342976524.db2.gz UAUIXCLRTQDOOJ-QMMMGPOBSA-N 0 3 189.262 2.281 50 0 in-vitro AEAAHN Cc1ccc(F)c(CN)c1Cl 2575005 342978066 /nfs/dbraw/zinc/97/80/66/342978066.db2.gz YBTHUEGENCDRSW-UHFFFAOYSA-N 0 3 173.618 2.246 50 0 AEAAHN C[C@@]12NCC[C@]1(C)c1ccccc1N2 2810139 342980055 /nfs/dbraw/zinc/98/00/55/342980055.db2.gz YRGOWDBYXNBWFD-NEPJUHHUSA-N 0 3 188.274 2.079 50 0 biogenic AEAAHN C[C@H]1CCCC[C@H]1NC1=NCCS1 3259303 342982019 /nfs/dbraw/zinc/98/20/19/342982019.db2.gz AFOLMFKYZXWSRG-DTWKUNHWSA-N 0 3 198.335 2.258 50 0 AEAAHN C[C@H]1CCCC[C@@H]1NC1=NCCS1 3259306 342982034 /nfs/dbraw/zinc/98/20/34/342982034.db2.gz AFOLMFKYZXWSRG-IUCAKERBSA-N 0 3 198.335 2.258 50 0 AEAAHN C[C@H](N)c1ccccc1OC(F)F 3184549 342982069 /nfs/dbraw/zinc/98/20/69/342982069.db2.gz XZXJJKFVKBSRME-LURJTMIESA-N 0 3 187.189 2.308 50 0 in-vitro AEAAHN C[C@H](N)c1nc2c(s1)CCCC2 3708714 342983712 /nfs/dbraw/zinc/98/37/12/342983712.db2.gz XTHNIXNHWPALKL-LURJTMIESA-N 0 3 182.292 2.042 50 0 in-vitro AEAAHN C[C@H](N)c1cc2ccccc2o1 3705342 342983744 /nfs/dbraw/zinc/98/37/44/342983744.db2.gz KJCGVGWCEJJQSW-ZETCQYMHSA-N 0 3 161.204 2.453 50 0 in-vitro AEAAHN C[C@H]1C(=O)CCN(C(C)(C)C)[C@@H]1C 4127216 342987676 /nfs/dbraw/zinc/98/76/76/342987676.db2.gz IIDIYWNNDKQFOZ-RKDXNWHRSA-N 0 3 183.295 2.084 50 0 AEAAHN CC[C@H]1NCCc2sccc21 4218407 342988783 /nfs/dbraw/zinc/98/87/83/342988783.db2.gz URYVPKBHQRLGHP-MRVPVSSYSA-N 0 3 167.277 2.345 50 0 in-vitro AEAAHN CC[C@@H]1NCCc2sccc21 4218408 342988797 /nfs/dbraw/zinc/98/87/97/342988797.db2.gz URYVPKBHQRLGHP-QMMMGPOBSA-N 0 3 167.277 2.345 50 0 in-vitro AEAAHN Cc1ccc([C@@H]2CCCCN2)o1 4234860 342989456 /nfs/dbraw/zinc/98/94/56/342989456.db2.gz PAHYJZIMPANAIV-VIFPVBQESA-N 0 3 165.236 2.403 50 0 endogenous,in-man AEAAHN Cc1ccc([C@H]2CCCCN2)o1 4234861 342989485 /nfs/dbraw/zinc/98/94/85/342989485.db2.gz PAHYJZIMPANAIV-SECBINFHSA-N 0 3 165.236 2.403 50 0 endogenous,in-man AEAAHN Cc1ccc2n1CCN[C@H]2C(C)C 4992742 342997730 /nfs/dbraw/zinc/99/77/30/342997730.db2.gz SNNKJLGBMUIAOX-NSHDSACASA-N 0 3 178.279 2.097 50 0 in-vitro AEAAHN Cc1ccc2n1CCN[C@@H]2C(C)C 4992741 342997965 /nfs/dbraw/zinc/99/79/65/342997965.db2.gz SNNKJLGBMUIAOX-LLVKDONJSA-N 0 3 178.279 2.097 50 0 in-vitro AEAAHN CCCCNCc1ccc(C)o1 5309270 343001008 /nfs/dbraw/zinc/00/10/08/343001008.db2.gz PUFZNUWUSWSNDA-UHFFFAOYSA-N 0 3 167.252 2.478 50 0 AEAAHN Cc1ccc2nc(C)cc(N)c2c1 5747569 343007583 /nfs/dbraw/zinc/00/75/83/343007583.db2.gz QWIFPURWTSVNGN-UHFFFAOYSA-N 0 3 172.231 2.434 50 0 in-vitro AEAAHN C[C@H]1C(=N)N(C)c2ccccc21 6235564 343013118 /nfs/dbraw/zinc/01/31/18/343013118.db2.gz MUPWCFPEZUOVFP-SSDOTTSWSA-N 0 3 160.220 2.217 50 0 AEAAHN Cc1ncccc1[C@@H]1CCCN1C 6389835 343014353 /nfs/dbraw/zinc/01/43/53/343014353.db2.gz VNCAJINVSUVLQL-NSHDSACASA-N 0 3 176.263 2.157 50 0 in-vitro AEAAHN Cc1cnc2ccccc2c1N 6557114 343015016 /nfs/dbraw/zinc/01/50/16/343015016.db2.gz LHHFYJQGCWEYNA-UHFFFAOYSA-N 0 3 158.204 2.125 50 0 in-vitro AEAAHN Cc1ccc([C@@H](N)c2cccnc2)cc1 6677931 343015893 /nfs/dbraw/zinc/01/58/93/343015893.db2.gz AKNMQRAKXSIYTE-CYBMUJFWSA-N 0 3 198.269 2.438 50 0 AEAAHN Cc1cncc([C@@H]2CCCN2C)c1 6792927 343016379 /nfs/dbraw/zinc/01/63/79/343016379.db2.gz WPPLPODBERCBRQ-NSHDSACASA-N 0 3 176.263 2.157 50 0 in-vitro AEAAHN Cc1cncc([C@H]2CCCN2C)c1 6792930 343016527 /nfs/dbraw/zinc/01/65/27/343016527.db2.gz WPPLPODBERCBRQ-LLVKDONJSA-N 0 3 176.263 2.157 50 0 in-vitro AEAAHN CCCNCc1ccccc1F 7262412 343017186 /nfs/dbraw/zinc/01/71/86/343017186.db2.gz XEAVZYYMEPYGIA-UHFFFAOYSA-N 0 3 167.227 2.325 50 0 in-vitro AEAAHN CC[C@H](C)NCc1ccco1 8326798 343018153 /nfs/dbraw/zinc/01/81/53/343018153.db2.gz ARIPWNULFVPJQJ-QMMMGPOBSA-N 0 3 153.225 2.168 50 0 AEAAHN CCn1c(CN)cc2cc(C)ccc21 9239722 343021321 /nfs/dbraw/zinc/02/13/21/343021321.db2.gz WUVXKQOMTAMZJE-UHFFFAOYSA-N 0 3 188.274 2.428 50 0 AEAAHN CC(C)NCc1ccccc1F 10436209 343021982 /nfs/dbraw/zinc/02/19/82/343021982.db2.gz KECOIFWUUTVTTN-UHFFFAOYSA-N 0 3 167.227 2.324 50 0 in-vitro AEAAHN C[C@H](N)c1nc2cc(Cl)ccc2[nH]1 11567886 343022494 /nfs/dbraw/zinc/02/24/94/343022494.db2.gz CJBPHHBATSLCHJ-YFKPBYRVSA-N 0 3 195.653 2.236 50 0 AEAAHN C[C@H](N)c1nc2ccc(Cl)cc2[nH]1 11567886 343022496 /nfs/dbraw/zinc/02/24/96/343022496.db2.gz CJBPHHBATSLCHJ-YFKPBYRVSA-N 0 3 195.653 2.236 50 0 AEAAHN Cc1csc([C@@H](N)CC(C)C)n1 11631840 343023400 /nfs/dbraw/zinc/02/34/00/343023400.db2.gz TWPQNUCUVNAICC-QMMMGPOBSA-N 0 3 184.308 2.497 50 0 AEAAHN CC1(C)C[C@@H](N)c2ccccc2O1 11770425 343024617 /nfs/dbraw/zinc/02/46/17/343024617.db2.gz YSTIIIRGSQEQNH-SECBINFHSA-N 0 3 177.247 2.248 50 0 in-vitro AEAAHN CC1(C)C[C@H](N)c2ccccc2O1 11770432 343024679 /nfs/dbraw/zinc/02/46/79/343024679.db2.gz YSTIIIRGSQEQNH-VIFPVBQESA-N 0 3 177.247 2.248 50 0 in-vitro AEAAHN CCc1ccc2c(c1)[C@H](N)CCO2 11849002 343025712 /nfs/dbraw/zinc/02/57/12/343025712.db2.gz IEPIMUROQDSURV-SNVBAGLBSA-N 0 3 177.247 2.031 50 0 in-vitro AEAAHN CC(C)c1cc([C@H]2CCCN2)no1 12397630 343030099 /nfs/dbraw/zinc/03/00/99/343030099.db2.gz AKSJGCJJRTZWNS-MRVPVSSYSA-N 0 3 180.251 2.223 50 0 in-vitro AEAAHN CC(C)c1cc([C@@H]2CCCN2)no1 12397628 343030217 /nfs/dbraw/zinc/03/02/17/343030217.db2.gz AKSJGCJJRTZWNS-QMMMGPOBSA-N 0 3 180.251 2.223 50 0 in-vitro AEAAHN Cc1cccc2c(N)ccnc12 12462993 343031487 /nfs/dbraw/zinc/03/14/87/343031487.db2.gz TVZPXEZTWRAIID-UHFFFAOYSA-N 0 3 158.204 2.125 50 0 in-vitro AEAAHN Cc1ccc([C@H](N)c2ccncc2)cc1 13465429 343035192 /nfs/dbraw/zinc/03/51/92/343035192.db2.gz AYXZNLMVLLGRKR-ZDUSSCGKSA-N 0 3 198.269 2.438 50 0 in-vitro AEAAHN Cc1ccc([C@@H](N)c2ccncc2)cc1 13465426 343035241 /nfs/dbraw/zinc/03/52/41/343035241.db2.gz AYXZNLMVLLGRKR-CYBMUJFWSA-N 0 3 198.269 2.438 50 0 in-vitro AEAAHN CCC(C)(C)NCc1ccccn1 13718326 343036818 /nfs/dbraw/zinc/03/68/18/343036818.db2.gz POEJPQGQVSOREX-UHFFFAOYSA-N 0 3 178.279 2.360 50 0 AEAAHN CN(C)Cc1cccc(Cl)c1 14218124 343038672 /nfs/dbraw/zinc/03/86/72/343038672.db2.gz NMCHMNHSIHVTDC-UHFFFAOYSA-N 0 3 169.655 2.402 50 0 AEAAHN CN(C)Cc1ccc(Cl)cc1 14218115 343038783 /nfs/dbraw/zinc/03/87/83/343038783.db2.gz OEZKSNAMPUQHNQ-UHFFFAOYSA-N 0 3 169.655 2.402 50 0 AEAAHN Cc1c(F)ccc2cc(CN)[nH]c12 16941571 343045251 /nfs/dbraw/zinc/04/52/51/343045251.db2.gz JQUSGAXNXFXYCJ-UHFFFAOYSA-N 0 3 178.210 2.074 50 0 AEAAHN CC[C@@H](N)c1nc2ccc(C)cc2[nH]1 19088299 343049413 /nfs/dbraw/zinc/04/94/13/343049413.db2.gz UAUIXCLRTQDOOJ-MRVPVSSYSA-N 0 3 189.262 2.281 50 0 in-vitro AEAAHN C[C@H](c1ccc(C=O)cc1)N(C)C 19090333 343049630 /nfs/dbraw/zinc/04/96/30/343049630.db2.gz FFQIQLFXHDPNON-SECBINFHSA-N 0 3 177.247 2.122 50 0 in-vitro AEAAHN CC(C)[C@H](C)NCc1ccco1 19091312 343050143 /nfs/dbraw/zinc/05/01/43/343050143.db2.gz DCOBBBDLLBCOBG-VIFPVBQESA-N 0 3 167.252 2.414 50 0 in-vitro AEAAHN CC(C)[C@@H](C)NCc1ccco1 19091309 343050173 /nfs/dbraw/zinc/05/01/73/343050173.db2.gz DCOBBBDLLBCOBG-SECBINFHSA-N 0 3 167.252 2.414 50 0 in-vitro AEAAHN C[C@H](c1cccc(C=O)c1)N(C)C 19090341 343050302 /nfs/dbraw/zinc/05/03/02/343050302.db2.gz VVBTYDOIRBJCJZ-SECBINFHSA-N 0 3 177.247 2.122 50 0 in-vitro AEAAHN Cc1cc(C)c2nccc(N)c2c1 19092653 343050637 /nfs/dbraw/zinc/05/06/37/343050637.db2.gz MWEAEUSVMYYGPK-UHFFFAOYSA-N 0 3 172.231 2.434 50 0 in-vitro AEAAHN CC[C@H](C)Oc1ccccc1CN 19092832 343050766 /nfs/dbraw/zinc/05/07/66/343050766.db2.gz XHKNZQJAMBTBKQ-VIFPVBQESA-N 0 3 179.263 2.323 50 0 in-vitro AEAAHN CCCCc1nc2ccc(N)cc2[nH]1 19431685 343055250 /nfs/dbraw/zinc/05/52/50/343055250.db2.gz QWQYWLVNKZCGIM-UHFFFAOYSA-N 0 3 189.262 2.488 50 0 in-vitro AEAAHN CCCNCc1c(F)cccc1F 19503939 343056677 /nfs/dbraw/zinc/05/66/77/343056677.db2.gz NABIPVOLERRIMI-UHFFFAOYSA-N 0 3 185.217 2.464 50 0 AEAAHN CCn1c([C@@H](C)N)nc2ccccc21 19734270 343059277 /nfs/dbraw/zinc/05/92/77/343059277.db2.gz SDFPVEUOZARWAI-MRVPVSSYSA-N 0 3 189.262 2.076 50 0 in-vitro AEAAHN CCn1c([C@H](C)N)nc2ccccc21 19734271 343059350 /nfs/dbraw/zinc/05/93/50/343059350.db2.gz SDFPVEUOZARWAI-QMMMGPOBSA-N 0 3 189.262 2.076 50 0 in-vitro AEAAHN Cc1ccc([C@H]2CSCCN2)cc1 19772780 343060422 /nfs/dbraw/zinc/06/04/22/343060422.db2.gz NEXJMYXPPQMZCK-LLVKDONJSA-N 0 3 193.315 2.373 50 0 in-vitro AEAAHN Cc1ccc([C@@H]2CSCCN2)cc1 19772779 343060441 /nfs/dbraw/zinc/06/04/41/343060441.db2.gz NEXJMYXPPQMZCK-NSHDSACASA-N 0 3 193.315 2.373 50 0 in-vitro AEAAHN CC(C)NCc1c(F)cccc1F 19880370 343062872 /nfs/dbraw/zinc/06/28/72/343062872.db2.gz QFYRNLXBQZHPTK-UHFFFAOYSA-N 0 3 185.217 2.463 50 0 AEAAHN CC(C)NCc1ccc(F)cc1F 19880358 343062926 /nfs/dbraw/zinc/06/29/26/343062926.db2.gz LVTPOQDGWZBUEY-UHFFFAOYSA-N 0 3 185.217 2.463 50 0 AEAAHN CC[C@H](C)NCc1ccc(C)o1 19881940 343063236 /nfs/dbraw/zinc/06/32/36/343063236.db2.gz RGSBGXLXKSDCAN-QMMMGPOBSA-N 0 3 167.252 2.476 50 0 AEAAHN CCCC[C@H]1NCCCS1 19925230 343064532 /nfs/dbraw/zinc/06/45/32/343064532.db2.gz XUDPUKHCVOHLJF-QMMMGPOBSA-N 0 3 159.298 2.229 50 0 AEAAHN CCCC[C@@H]1NCCCS1 19925228 343064682 /nfs/dbraw/zinc/06/46/82/343064682.db2.gz XUDPUKHCVOHLJF-MRVPVSSYSA-N 0 3 159.298 2.229 50 0 AEAAHN CC[C@H](C)CNCc1ccco1 20084021 343067195 /nfs/dbraw/zinc/06/71/95/343067195.db2.gz HXJPXIFVFIFERZ-VIFPVBQESA-N 0 3 167.252 2.415 50 0 AEAAHN CCCCN(C)c1ccccc1CN 20075720 343067300 /nfs/dbraw/zinc/06/73/00/343067300.db2.gz IGLVKIFKBWBVQB-UHFFFAOYSA-N 0 3 192.306 2.382 50 0 AEAAHN Cc1noc(C)c1CNC1CCCC1 20252812 343070343 /nfs/dbraw/zinc/07/03/43/343070343.db2.gz KEEJOSQWSHEYBI-UHFFFAOYSA-N 0 3 194.278 2.324 50 0 AEAAHN CC(C)c1nc([C@@H](C)N)cs1 20438854 343073208 /nfs/dbraw/zinc/07/32/08/343073208.db2.gz LREHYSNVFRWIKM-ZCFIWIBFSA-N 0 3 170.281 2.286 50 0 in-vitro AEAAHN CC(C)c1nc([C@H](C)N)cs1 20438858 343073256 /nfs/dbraw/zinc/07/32/56/343073256.db2.gz LREHYSNVFRWIKM-LURJTMIESA-N 0 3 170.281 2.286 50 0 in-vitro AEAAHN CC1(C)C[C@@H](N)c2cc(F)ccc2O1 21987213 343077214 /nfs/dbraw/zinc/07/72/14/343077214.db2.gz LLWCBPNSRBRTGN-SECBINFHSA-N 0 3 195.237 2.387 50 0 AEAAHN CC(C)NCc1nc2ccccc2[nH]1 22122029 343078678 /nfs/dbraw/zinc/07/86/78/343078678.db2.gz PDJPWMFBBIDZPM-UHFFFAOYSA-N 0 3 189.262 2.061 50 0 in-vitro AEAAHN Cc1ccc(CNC(C)(C)C)o1 22166400 343079649 /nfs/dbraw/zinc/07/96/49/343079649.db2.gz FGZYUEXAAWDNKW-UHFFFAOYSA-N 0 3 167.252 2.476 50 0 AEAAHN Cc1ccc([C@@H](C)NC2CC2)o1 22174883 343080261 /nfs/dbraw/zinc/08/02/61/343080261.db2.gz LDPCGLJPVDMZDK-MRVPVSSYSA-N 0 3 165.236 2.401 50 0 AEAAHN CC(C)Oc1ccccc1[C@H](C)N 22176059 343080371 /nfs/dbraw/zinc/08/03/71/343080371.db2.gz OFGMBEPFKXAJKV-VIFPVBQESA-N 0 3 179.263 2.494 50 0 in-vitro AEAAHN C[C@H]1CN(C(C)(C)C)[C@@H](C)CC1=O 22205471 343080580 /nfs/dbraw/zinc/08/05/80/343080580.db2.gz XUNSWMLOUXQOJP-IUCAKERBSA-N 0 3 183.295 2.084 50 0 AEAAHN C[C@H]1CC(=O)[C@H](C)CN1C(C)(C)C 22205477 343080858 /nfs/dbraw/zinc/08/08/58/343080858.db2.gz XUNSWMLOUXQOJP-BDAKNGLRSA-N 0 3 183.295 2.084 50 0 AEAAHN C[C@H](NC1CC1)c1ccco1 22219557 343081391 /nfs/dbraw/zinc/08/13/91/343081391.db2.gz KKEABNOYKSGCRM-ZETCQYMHSA-N 0 3 151.209 2.093 50 0 in-vitro AEAAHN Cc1cnc(CNCC(C)C)s1 22862374 343082292 /nfs/dbraw/zinc/08/22/92/343082292.db2.gz DPNJIHNGQZTHQW-UHFFFAOYSA-N 0 3 184.308 2.197 50 0 AEAAHN Cc1ccc2nccc(N)c2c1 26440577 343087950 /nfs/dbraw/zinc/08/79/50/343087950.db2.gz SRZFMMDHZCOFRB-UHFFFAOYSA-N 0 3 158.204 2.125 50 0 in-vitro AEAAHN CCc1ccc(-c2c[nH]c(N)n2)cc1 31891114 343094196 /nfs/dbraw/zinc/09/41/96/343094196.db2.gz QYLKOBLBRLVHCG-UHFFFAOYSA-N 0 3 187.246 2.221 50 0 AEAAHN CC(C)c1ncc2ccccn12 32005974 343095359 /nfs/dbraw/zinc/09/53/59/343095359.db2.gz UKNYBXYMVNUSCG-UHFFFAOYSA-N 0 3 160.220 2.458 50 0 AEAAHN Cc1ccccc1[C@H]1CN[C@@H](C)CO1 32008382 343096674 /nfs/dbraw/zinc/09/66/74/343096674.db2.gz OLLIJLILAIMCRH-CMPLNLGQSA-N 0 3 191.274 2.044 50 0 in-vitro AEAAHN Cc1ccc([C@H]2CNC[C@H](C)O2)cc1 32008418 343096679 /nfs/dbraw/zinc/09/66/79/343096679.db2.gz HPWKEMXFKJMAMD-CMPLNLGQSA-N 0 3 191.274 2.044 50 0 AEAAHN Cc1ccc([C@H]2CNC[C@@H](C)O2)cc1 32008417 343096732 /nfs/dbraw/zinc/09/67/32/343096732.db2.gz HPWKEMXFKJMAMD-ZYHUDNBSSA-N 0 3 191.274 2.044 50 0 AEAAHN Cc1ccc([C@@H]2CNC[C@@H](C)O2)cc1 32008413 343096811 /nfs/dbraw/zinc/09/68/11/343096811.db2.gz HPWKEMXFKJMAMD-PWSUYJOCSA-N 0 3 191.274 2.044 50 0 AEAAHN Cc1ccccc1[C@H]1CN[C@H](C)CO1 32008381 343096819 /nfs/dbraw/zinc/09/68/19/343096819.db2.gz OLLIJLILAIMCRH-ZYHUDNBSSA-N 0 3 191.274 2.044 50 0 in-vitro AEAAHN Cc1ccc([C@@H]2CNC[C@H](C)O2)cc1 32008415 343096880 /nfs/dbraw/zinc/09/68/80/343096880.db2.gz HPWKEMXFKJMAMD-JQWIXIFHSA-N 0 3 191.274 2.044 50 0 AEAAHN Cc1cc(C)c2c(N)ccnc2c1 32099399 343097628 /nfs/dbraw/zinc/09/76/28/343097628.db2.gz FZSRMFQWMZKGCM-UHFFFAOYSA-N 0 3 172.231 2.434 50 0 in-vitro AEAAHN Cc1cc(N)c2ccc(F)cc2n1 32099431 343097722 /nfs/dbraw/zinc/09/77/22/343097722.db2.gz CPLVVEIHDBEPGG-UHFFFAOYSA-N 0 3 176.194 2.265 50 0 in-vitro AEAAHN CCc1ccc2nccc(N)c2c1 32099418 343097788 /nfs/dbraw/zinc/09/77/88/343097788.db2.gz QVBZMOLISBWGIW-UHFFFAOYSA-N 0 3 172.231 2.379 50 0 in-vitro AEAAHN Cc1ccc2c(N)ccnc2c1C 32099422 343097897 /nfs/dbraw/zinc/09/78/97/343097897.db2.gz BWRQKOAAHRMZIV-UHFFFAOYSA-N 0 3 172.231 2.434 50 0 in-vitro AEAAHN Cc1cc(N)c2cccc(C)c2n1 32099239 343097909 /nfs/dbraw/zinc/09/79/09/343097909.db2.gz KKAHYNSPPVCKKU-UHFFFAOYSA-N 0 3 172.231 2.434 50 0 in-vitro AEAAHN C[C@H]1CCCCN1Cc1ccncc1 32627099 343102715 /nfs/dbraw/zinc/10/27/15/343102715.db2.gz DPAXLMQSSWVKQW-NSHDSACASA-N 0 3 190.290 2.456 50 0 in-vitro AEAAHN Cc1csc(C2(N)CCCC2)n1 33487358 343104986 /nfs/dbraw/zinc/10/49/86/343104986.db2.gz XBURDQJIFLAWCC-UHFFFAOYSA-N 0 3 182.292 2.180 50 0 in-vitro AEAAHN CC1=[N+](C)c2ccc([O-])cc2C1(C)C 34361696 343117492 /nfs/dbraw/zinc/11/74/92/343117492.db2.gz ZHTOFOXTKHMBCY-UHFFFAOYSA-O 0 3 190.266 2.418 50 0 AEAAHN C[C@H]1NCCc2cc(F)ccc21 34604244 343123537 /nfs/dbraw/zinc/12/35/37/343123537.db2.gz KTNPPQVJTQBKFY-SSDOTTSWSA-N 0 3 165.211 2.032 50 0 in-vitro AEAAHN CN1Cc2ccccc2C(C)(C)C1 34791142 343125116 /nfs/dbraw/zinc/12/51/16/343125116.db2.gz NXWCADWOSRWCSA-UHFFFAOYSA-N 0 3 175.275 2.410 50 0 AEAAHN Cc1ccc2nc(CN)ccc2c1 34929131 343125899 /nfs/dbraw/zinc/12/58/99/343125899.db2.gz BQBFGLGURDBSPO-UHFFFAOYSA-N 0 3 172.231 2.002 50 0 AEAAHN CCCNCc1cccc(F)c1F 35054714 343127429 /nfs/dbraw/zinc/12/74/29/343127429.db2.gz XTRXIRPFJHTVLT-UHFFFAOYSA-N 0 3 185.217 2.464 50 0 AEAAHN Cc1noc(C)c1CN[C@H](C)C1CC1 35136701 343128902 /nfs/dbraw/zinc/12/89/02/343128902.db2.gz XVXMWFVNNZSFDA-SSDOTTSWSA-N 0 3 194.278 2.180 50 0 AEAAHN Cc1noc(C)c1CN[C@@H](C)C1CC1 35136699 343129032 /nfs/dbraw/zinc/12/90/32/343129032.db2.gz XVXMWFVNNZSFDA-ZETCQYMHSA-N 0 3 194.278 2.180 50 0 AEAAHN Cc1cc(C)c2c(n1)NCCC2 36381076 343145036 /nfs/dbraw/zinc/14/50/36/343145036.db2.gz DXIRHDQUVVQLGI-UHFFFAOYSA-N 0 3 162.236 2.057 50 0 AEAAHN CCc1cccc2c1OCC[C@@H]2N 36669233 343147051 /nfs/dbraw/zinc/14/70/51/343147051.db2.gz NRBGQXPNOFAEMV-JTQLQIEISA-N 0 3 177.247 2.031 50 0 in-vitro AEAAHN CCc1cccc2c1OCC[C@H]2N 36669235 343147182 /nfs/dbraw/zinc/14/71/82/343147182.db2.gz NRBGQXPNOFAEMV-SNVBAGLBSA-N 0 3 177.247 2.031 50 0 in-vitro AEAAHN CCCCN1Cc2cccc(N)c2C1 36683453 343148073 /nfs/dbraw/zinc/14/80/73/343148073.db2.gz MZJPCZPYCHIABC-UHFFFAOYSA-N 0 3 190.290 2.385 50 0 in-vitro AEAAHN CCCCN1Cc2ccc(N)cc2C1 36683452 343148235 /nfs/dbraw/zinc/14/82/35/343148235.db2.gz AZIHCNZTNDHDQH-UHFFFAOYSA-N 0 3 190.290 2.385 50 0 in-vitro AEAAHN CC[C@](C)(N)c1ncc(C)s1 36761868 343149438 /nfs/dbraw/zinc/14/94/38/343149438.db2.gz XOIBHJHOCXLRAJ-QMMMGPOBSA-N 0 3 170.281 2.035 50 0 AEAAHN CC[C@@](C)(N)c1ncc(C)s1 36761869 343149483 /nfs/dbraw/zinc/14/94/83/343149483.db2.gz XOIBHJHOCXLRAJ-MRVPVSSYSA-N 0 3 170.281 2.035 50 0 AEAAHN CCCNCc1cc(F)ccc1F 36947856 343155910 /nfs/dbraw/zinc/15/59/10/343155910.db2.gz ANBBRWKAUHKIGF-UHFFFAOYSA-N 0 3 185.217 2.464 50 0 AEAAHN Cc1ccc(CNC2CC2)cc1F 36947969 343156059 /nfs/dbraw/zinc/15/60/59/343156059.db2.gz IVCVGKHDCRRNLM-UHFFFAOYSA-N 0 3 179.238 2.386 50 0 AEAAHN Cc1ccc([C@H]2OCCN[C@H]2C)cc1 36965091 343156884 /nfs/dbraw/zinc/15/68/84/343156884.db2.gz NWNCIXFIIDVRKE-JQWIXIFHSA-N 0 3 191.274 2.044 50 0 AEAAHN Cc1ccc([C@@H]2OCCN[C@@H]2C)cc1 36965094 343156944 /nfs/dbraw/zinc/15/69/44/343156944.db2.gz NWNCIXFIIDVRKE-ZYHUDNBSSA-N 0 3 191.274 2.044 50 0 AEAAHN Cc1ccc([C@H]2OCCN[C@@H]2C)cc1 36965093 343156949 /nfs/dbraw/zinc/15/69/49/343156949.db2.gz NWNCIXFIIDVRKE-PWSUYJOCSA-N 0 3 191.274 2.044 50 0 AEAAHN C[C@H]1CCC[C@@H](N2CCC(=O)CC2)C1 37255777 343164099 /nfs/dbraw/zinc/16/40/99/343164099.db2.gz JYZDQHHPRSMCHZ-WDEREUQCSA-N 0 3 195.306 2.230 50 0 in-vitro AEAAHN C[C@H]1CCC[C@H](N2CCC(=O)CC2)C1 37255773 343164308 /nfs/dbraw/zinc/16/43/08/343164308.db2.gz JYZDQHHPRSMCHZ-QWRGUYRKSA-N 0 3 195.306 2.230 50 0 in-vitro AEAAHN CC[C@@H]1NCCO[C@H]1c1ccccc1 37405139 343167632 /nfs/dbraw/zinc/16/76/32/343167632.db2.gz DOMAVIHZFHQQHF-RYUDHWBXSA-N 0 3 191.274 2.126 50 0 AEAAHN CC[C@@H]1NCCO[C@@H]1c1ccccc1 37405141 343167840 /nfs/dbraw/zinc/16/78/40/343167840.db2.gz DOMAVIHZFHQQHF-NWDGAFQWSA-N 0 3 191.274 2.126 50 0 AEAAHN CC[C@H]1NCCO[C@@H]1c1ccccc1 37405140 343167857 /nfs/dbraw/zinc/16/78/57/343167857.db2.gz DOMAVIHZFHQQHF-VXGBXAGGSA-N 0 3 191.274 2.126 50 0 AEAAHN Cc1cc(CNC2CC2)ccc1F 38071661 343183947 /nfs/dbraw/zinc/18/39/47/343183947.db2.gz GJMFIZDVTFMDIP-UHFFFAOYSA-N 0 3 179.238 2.386 50 0 AEAAHN C[C@H]1NCCc2ccc(F)cc21 39366071 343211264 /nfs/dbraw/zinc/21/12/64/343211264.db2.gz BVLWMCKKBJGKBK-SSDOTTSWSA-N 0 3 165.211 2.032 50 0 in-vitro AEAAHN C[C@H](N)c1c(F)cccc1Cl 39952106 343214579 /nfs/dbraw/zinc/21/45/79/343214579.db2.gz WLQXZWHHERXWHA-YFKPBYRVSA-N 0 3 173.618 2.499 50 0 in-vitro AEAAHN Cc1cc(CN2CCCC[C@H]2C)on1 40013575 343214744 /nfs/dbraw/zinc/21/47/44/343214744.db2.gz OHZQMYKXUKUHGL-SNVBAGLBSA-N 0 3 194.278 2.357 50 0 AEAAHN Cc1cc(CN2CCC[C@@H](C)C2)on1 40013567 343214795 /nfs/dbraw/zinc/21/47/95/343214795.db2.gz SUOJFBJOAUTTOI-SECBINFHSA-N 0 3 194.278 2.215 50 0 AEAAHN Cc1cc(CN2CCCC[C@@H]2C)on1 40013573 343214848 /nfs/dbraw/zinc/21/48/48/343214848.db2.gz OHZQMYKXUKUHGL-JTQLQIEISA-N 0 3 194.278 2.357 50 0 AEAAHN Cc1cc(CN2CCC(C)CC2)on1 40013571 343214870 /nfs/dbraw/zinc/21/48/70/343214870.db2.gz UTXSOMZBYJJHOG-UHFFFAOYSA-N 0 3 194.278 2.215 50 0 AEAAHN CC[C@@](C)(N)c1nc(C)cs1 41059531 343229759 /nfs/dbraw/zinc/22/97/59/343229759.db2.gz IENJVAGPJNDVCO-MRVPVSSYSA-N 0 3 170.281 2.035 50 0 in-vitro AEAAHN CCc1ccc(C(=O)[C@H](C)NC)cc1 41608880 343234872 /nfs/dbraw/zinc/23/48/72/343234872.db2.gz FUYPDKFWOHBUFT-VIFPVBQESA-N 0 3 191.274 2.040 50 0 in-vitro AEAAHN CCc1ccc(C(=O)[C@@H](C)NC)cc1 41608879 343234935 /nfs/dbraw/zinc/23/49/35/343234935.db2.gz FUYPDKFWOHBUFT-SECBINFHSA-N 0 3 191.274 2.040 50 0 in-vitro AEAAHN C[C@H](N)c1csc(C2CC2)n1 41627831 343234993 /nfs/dbraw/zinc/23/49/93/343234993.db2.gz SUBNTGXHPLIXMA-YFKPBYRVSA-N 0 3 168.265 2.040 50 0 in-vitro AEAAHN CC(C)c1ccc(OC2CNC2)cc1 42769998 343249237 /nfs/dbraw/zinc/24/92/37/343249237.db2.gz SBQBCRLQKMDNDN-UHFFFAOYSA-N 0 3 191.274 2.161 50 0 in-vitro AEAAHN Cc1cc(C)c2c(c1)OC(C)C2=O 43633051 343257096 /nfs/dbraw/zinc/25/70/96/343257096.db2.gz ZYZXYQDSXSMWPA-QMMMGPOBSA-N 0 3 176.215 2.267 50 0 AEAAHN CCc1ccc2c(c1)C(=O)C(C)O2 43633187 343257263 /nfs/dbraw/zinc/25/72/63/343257263.db2.gz DSUSWQZEBCCCHW-SSDOTTSWSA-N 0 3 176.215 2.213 50 0 AEAAHN Cc1ccc(C)c2c1OC(C)C2=O 43633098 343257360 /nfs/dbraw/zinc/25/73/60/343257360.db2.gz HOMWSLZUFDFFQR-MRVPVSSYSA-N 0 3 176.215 2.267 50 0 AEAAHN Cc1cc(C)c2c(c1)C(=O)C(C)O2 43633209 343257408 /nfs/dbraw/zinc/25/74/08/343257408.db2.gz GXMKKWHWGDCHSC-MRVPVSSYSA-N 0 3 176.215 2.267 50 0 AEAAHN Cc1cccnc1[C@@H](N)C(C)C 49850123 343277132 /nfs/dbraw/zinc/27/71/32/343277132.db2.gz UIAXRTSXHFFHTJ-VIFPVBQESA-N 0 3 164.252 2.046 50 0 in-vitro AEAAHN CCc1csc([C@@](C)(N)CC)n1 50181962 343279328 /nfs/dbraw/zinc/27/93/28/343279328.db2.gz KHPZVUCCSQSHRR-VIFPVBQESA-N 0 3 184.308 2.289 50 0 AEAAHN CCc1csc([C@](C)(N)CC)n1 50181961 343279414 /nfs/dbraw/zinc/27/94/14/343279414.db2.gz KHPZVUCCSQSHRR-SECBINFHSA-N 0 3 184.308 2.289 50 0 AEAAHN Cc1cc(F)ccc1CNC1CC1 50568981 343284952 /nfs/dbraw/zinc/28/49/52/343284952.db2.gz CLOOUCQESRVJBZ-UHFFFAOYSA-N 0 3 179.238 2.386 50 0 AEAAHN CCc1cc(N)c2ccccc2n1 50868598 343286168 /nfs/dbraw/zinc/28/61/68/343286168.db2.gz HGZUBAHTVWPZJX-UHFFFAOYSA-N 0 3 172.231 2.379 50 0 AEAAHN Cc1ccc(CN)c(OCC(C)C)c1 51580623 343289916 /nfs/dbraw/zinc/28/99/16/343289916.db2.gz ACRXMLIEPUCSQR-UHFFFAOYSA-N 0 3 193.290 2.489 50 0 in-vitro AEAAHN Cc1ccc(CN)c(N2CCCC2)c1 51578546 343289943 /nfs/dbraw/zinc/28/99/43/343289943.db2.gz ZGDWZVJGBUZLEV-UHFFFAOYSA-N 0 3 190.290 2.054 50 0 in-vitro AEAAHN Cc1ccc(CN)c(OC(C)C)c1 51580717 343290142 /nfs/dbraw/zinc/29/01/42/343290142.db2.gz LBVSUNJCJKFUTL-UHFFFAOYSA-N 0 3 179.263 2.241 50 0 in-vitro AEAAHN Cc1ccc(CN)c(OCC2CC2)c1 51580779 343290224 /nfs/dbraw/zinc/29/02/24/343290224.db2.gz GXAPIMYYDXLUEU-UHFFFAOYSA-N 0 3 191.274 2.243 50 0 in-vitro AEAAHN C[C@H]1NCCc2c(F)cc(F)cc21 52095393 343300266 /nfs/dbraw/zinc/30/02/66/343300266.db2.gz YKETUYYYFULJKA-ZCFIWIBFSA-N 0 3 183.201 2.172 50 0 in-vitro AEAAHN Cc1csc([C@@H]2CCCCN2)n1 52099713 343300326 /nfs/dbraw/zinc/30/03/26/343300326.db2.gz YGWOBOKVVXFSGP-QMMMGPOBSA-N 0 3 182.292 2.266 50 0 in-vitro AEAAHN Cc1csc([C@H]2CCCCN2)n1 52099714 343300367 /nfs/dbraw/zinc/30/03/67/343300367.db2.gz YGWOBOKVVXFSGP-MRVPVSSYSA-N 0 3 182.292 2.266 50 0 in-vitro AEAAHN Cc1cccnc1[C@H](N)C(C)(C)C 52232266 343302691 /nfs/dbraw/zinc/30/26/91/343302691.db2.gz YYCWWTRKRRLKER-JTQLQIEISA-N 0 3 178.279 2.436 50 0 AEAAHN Cc1cnc([C@H]2CCCCN2)s1 54158978 343319056 /nfs/dbraw/zinc/31/90/56/343319056.db2.gz XCHXNLPEYKHWFK-MRVPVSSYSA-N 0 3 182.292 2.266 50 0 AEAAHN CC1(C)CNCc2cc(F)ccc21 58519339 343340372 /nfs/dbraw/zinc/34/03/72/343340372.db2.gz YSFMMYRGACQSHQ-UHFFFAOYSA-N 0 3 179.238 2.207 50 0 AEAAHN CC1(C)CNCc2cccc(F)c21 58519342 343340485 /nfs/dbraw/zinc/34/04/85/343340485.db2.gz YNUBAVCYOPLLST-UHFFFAOYSA-N 0 3 179.238 2.207 50 0 AEAAHN CC(C)N1CCNCc2ccccc21 62567533 343376177 /nfs/dbraw/zinc/37/61/77/343376177.db2.gz JLDOHVIQBNBHBP-UHFFFAOYSA-N 0 3 190.290 2.005 50 0 in-vitro AEAAHN C[C@H](N)c1ccc(Cl)cc1F 62785922 343380278 /nfs/dbraw/zinc/38/02/78/343380278.db2.gz SDXKAEMBENYOFO-YFKPBYRVSA-N 0 3 173.618 2.499 50 0 AEAAHN C[C@H]1SCCN[C@H]1c1ccccc1 68575707 343411237 /nfs/dbraw/zinc/41/12/37/343411237.db2.gz YLKRSWDSQCVVGY-MWLCHTKSSA-N 0 3 193.315 2.453 50 0 in-vitro AEAAHN C[C@H]1SCCN[C@@H]1c1ccccc1 68575711 343411307 /nfs/dbraw/zinc/41/13/07/343411307.db2.gz YLKRSWDSQCVVGY-KOLCDFICSA-N 0 3 193.315 2.453 50 0 in-vitro AEAAHN C[C@H]1NCCc2cccc(F)c21 68576913 343411918 /nfs/dbraw/zinc/41/19/18/343411918.db2.gz ONTFHMXIFNPJDF-SSDOTTSWSA-N 0 3 165.211 2.032 50 0 in-vitro AEAAHN C[C@H]1CCN[C@@H](c2ccco2)C1 69940537 343456947 /nfs/dbraw/zinc/45/69/47/343456947.db2.gz CIBCBUOWFZOYNS-DTWKUNHWSA-N 0 3 165.236 2.340 50 0 in-vitro AEAAHN C[C@H]1CCN[C@H](c2ccco2)C1 69940535 343457029 /nfs/dbraw/zinc/45/70/29/343457029.db2.gz CIBCBUOWFZOYNS-IUCAKERBSA-N 0 3 165.236 2.340 50 0 in-vitro AEAAHN CCc1ccc(OCCN(C)C)cc1 70234601 343485198 /nfs/dbraw/zinc/48/51/98/343485198.db2.gz FVICGTAIGPKMLR-UHFFFAOYSA-N 0 3 193.290 2.189 50 0 in-vitro AEAAHN CC(C)Oc1ccc2c(c1)CCNC2 70622127 343505623 /nfs/dbraw/zinc/50/56/23/343505623.db2.gz FRDFZXQDIJMKGA-UHFFFAOYSA-N 0 3 191.274 2.120 50 0 AEAAHN CC[C@@H](COC)NCc1ccc(C)o1 70624385 343506641 /nfs/dbraw/zinc/50/66/41/343506641.db2.gz ILMZKQJLBVDHBU-JTQLQIEISA-N 0 3 197.278 2.103 50 0 AEAAHN CC[C@H](COC)NCc1ccc(C)o1 70624386 343506859 /nfs/dbraw/zinc/50/68/59/343506859.db2.gz ILMZKQJLBVDHBU-SNVBAGLBSA-N 0 3 197.278 2.103 50 0 AEAAHN Cc1ccc(OC(F)F)c(CN)c1 70954413 343543841 /nfs/dbraw/zinc/54/38/41/343543841.db2.gz RXPQQMNEZKRSKZ-UHFFFAOYSA-N 0 3 187.189 2.055 50 0 in-vitro AEAAHN CC[C@H](NC)C(=O)c1ccc(C)cc1 71505863 343554905 /nfs/dbraw/zinc/55/49/05/343554905.db2.gz ZOGGCQVVLHCLHY-NSHDSACASA-N 0 3 191.274 2.176 50 0 in-vitro AEAAHN CC[C@@H](NC)C(=O)c1ccc(C)cc1 71505864 343555198 /nfs/dbraw/zinc/55/51/98/343555198.db2.gz ZOGGCQVVLHCLHY-LLVKDONJSA-N 0 3 191.274 2.176 50 0 in-vitro AEAAHN CC[C@H](NC)C(=O)c1ccc(F)cc1 71507041 343555821 /nfs/dbraw/zinc/55/58/21/343555821.db2.gz NEZHKHMZNSFKGS-JTQLQIEISA-N 0 3 195.237 2.006 50 0 in-vitro AEAAHN CC[C@@H](NC)C(=O)c1ccc(F)cc1 71507042 343555941 /nfs/dbraw/zinc/55/59/41/343555941.db2.gz NEZHKHMZNSFKGS-SNVBAGLBSA-N 0 3 195.237 2.006 50 0 in-vitro AEAAHN CCCN1CCC(F)(F)CC1 77011831 343579848 /nfs/dbraw/zinc/57/98/48/343579848.db2.gz ZWKQQVDONOMRAX-UHFFFAOYSA-N 0 3 163.211 2.128 50 0 AEAAHN CC1=NC(C)(C)C(C)=NC1(C)C 78549267 343583250 /nfs/dbraw/zinc/58/32/50/343583250.db2.gz UZXRFLKNURPJBY-UHFFFAOYSA-N 0 3 166.268 2.479 50 0 AEAAHN C[C@H](N)c1cc(Cl)ccc1F 78675677 343583824 /nfs/dbraw/zinc/58/38/24/343583824.db2.gz ZZXFFISCWUZQPY-YFKPBYRVSA-N 0 3 173.618 2.499 50 0 in-vitro AEAAHN CC(C)NCc1cccnc1Cl 83340988 343618852 /nfs/dbraw/zinc/61/88/52/343618852.db2.gz IAOLFSRJDKLAEU-UHFFFAOYSA-N 0 3 184.670 2.233 50 0 AEAAHN CC(C)N[C@H]1CCCc2cccnc21 85789434 343647578 /nfs/dbraw/zinc/64/75/78/343647578.db2.gz MMIUIJWTEXAJOA-NSHDSACASA-N 0 3 190.290 2.457 50 0 in-vitro AEAAHN CC1(C)CNCc2c(F)cccc21 91368640 343677975 /nfs/dbraw/zinc/67/79/75/343677975.db2.gz RMZHTVZPKNPNSE-UHFFFAOYSA-N 0 3 179.238 2.207 50 0 AEAAHN Cc1nc2c(c(C)c1C)CCCN2 95533185 343683608 /nfs/dbraw/zinc/68/36/08/343683608.db2.gz FJDKDRDERXOPCK-UHFFFAOYSA-N 0 3 176.263 2.365 50 0 AEAAHN C[C@H](N)c1ccc(C(F)(F)F)cn1 95755923 343687132 /nfs/dbraw/zinc/68/71/32/343687132.db2.gz BOHFCACEJMSLFB-YFKPBYRVSA-N 0 3 190.168 2.120 50 0 AEAAHN C[C@H]1CSc2ccccc2CN1 95883813 343689261 /nfs/dbraw/zinc/68/92/61/343689261.db2.gz VMPYLWXHYKKRNX-QMMMGPOBSA-N 0 3 179.288 2.270 50 0 in-vitro AEAAHN C[C@H]1C(c2ccccc2)=CCN1C 96027044 343692721 /nfs/dbraw/zinc/69/27/21/343692721.db2.gz ZMWFDZMCIUMHOU-JTQLQIEISA-N 0 3 173.259 2.404 50 0 AEAAHN C[C@@H]1C(c2ccccc2)=CCN1C 96027043 343692802 /nfs/dbraw/zinc/69/28/02/343692802.db2.gz ZMWFDZMCIUMHOU-SNVBAGLBSA-N 0 3 173.259 2.404 50 0 AEAAHN Cc1c(F)ccc2nc[nH]c12 97442119 343701728 /nfs/dbraw/zinc/70/17/28/343701728.db2.gz MDNUIMHNVNGXMS-UHFFFAOYSA-N 0 3 150.156 2.010 50 0 in-vitro AEAAHN CC(C)c1coc([C@@H]2CCCN2)n1 98213691 343707434 /nfs/dbraw/zinc/70/74/34/343707434.db2.gz BHVXSERHHPYGHD-QMMMGPOBSA-N 0 3 180.251 2.223 50 0 AEAAHN CC(C)c1coc([C@H]2CCCN2)n1 98213692 343707635 /nfs/dbraw/zinc/70/76/35/343707635.db2.gz BHVXSERHHPYGHD-MRVPVSSYSA-N 0 3 180.251 2.223 50 0 AEAAHN CC(C)(C)[C@@H]1CNC[C@@H](C(C)(C)C)O1 101247279 343723108 /nfs/dbraw/zinc/72/31/08/343723108.db2.gz MUUOKUTZQUUSRD-UWVGGRQHSA-N 0 3 199.338 2.436 50 0 AEAAHN CC(C)(C)[C@H]1CNC[C@@H](C(C)(C)C)O1 101247277 343723142 /nfs/dbraw/zinc/72/31/42/343723142.db2.gz MUUOKUTZQUUSRD-AOOOYVTPSA-N 0 3 199.338 2.436 50 0 AEAAHN CC(C)(C)[C@H]1CNC[C@H](C(C)(C)C)O1 101247278 343723257 /nfs/dbraw/zinc/72/32/57/343723257.db2.gz MUUOKUTZQUUSRD-NXEZZACHSA-N 0 3 199.338 2.436 50 0 AEAAHN C[C@H]1Oc2ccccc2N=C1N(C)C 102194930 343725633 /nfs/dbraw/zinc/72/56/33/343725633.db2.gz VKJLBIBWTGZJGZ-MRVPVSSYSA-N 0 3 190.246 2.059 50 0 AEAAHN CCc1ccc2c(c1)C(=O)C(C)O2 105738303 343736873 /nfs/dbraw/zinc/73/68/73/343736873.db2.gz DSUSWQZEBCCCHW-ZETCQYMHSA-N 0 3 176.215 2.213 50 0 AEAAHN Cc1ccc(C)c2c1OC(C)C2=O 105738224 343737116 /nfs/dbraw/zinc/73/71/16/343737116.db2.gz HOMWSLZUFDFFQR-QMMMGPOBSA-N 0 3 176.215 2.267 50 0 AEAAHN Cc1cc(C)c2c(c1)OC(C)C2=O 105738193 343737158 /nfs/dbraw/zinc/73/71/58/343737158.db2.gz ZYZXYQDSXSMWPA-MRVPVSSYSA-N 0 3 176.215 2.267 50 0 AEAAHN Cc1cc(C)c2c(c1)C(=O)C(C)O2 105738321 343737237 /nfs/dbraw/zinc/73/72/37/343737237.db2.gz GXMKKWHWGDCHSC-QMMMGPOBSA-N 0 3 176.215 2.267 50 0 AEAAHN Cc1cc(C)c2oc(C)c(O)c2c1 105738321 343737239 /nfs/dbraw/zinc/73/72/39/343737239.db2.gz GXMKKWHWGDCHSC-QMMMGPOBSA-N 0 3 176.215 2.267 50 0 AEAAHN F[C@@H]1CNCC[C@H]1c1ccccc1 107275004 343748367 /nfs/dbraw/zinc/74/83/67/343748367.db2.gz RTERFKJZGYQKJT-WDEREUQCSA-N 0 3 179.238 2.102 50 0 AEAAHN F[C@H]1CNCC[C@@H]1c1ccccc1 107275002 343748377 /nfs/dbraw/zinc/74/83/77/343748377.db2.gz RTERFKJZGYQKJT-MNOVXSKESA-N 0 3 179.238 2.102 50 0 AEAAHN F[C@@H]1CNCC[C@@H]1c1ccccc1 107275006 343748380 /nfs/dbraw/zinc/74/83/80/343748380.db2.gz RTERFKJZGYQKJT-GHMZBOCLSA-N 0 3 179.238 2.102 50 0 AEAAHN F[C@H]1CNCC[C@H]1c1ccccc1 107275000 343748438 /nfs/dbraw/zinc/74/84/38/343748438.db2.gz RTERFKJZGYQKJT-QWRGUYRKSA-N 0 3 179.238 2.102 50 0 AEAAHN CC(C)Oc1cccc2c1CCNC2 149359623 344064839 /nfs/dbraw/zinc/06/48/39/344064839.db2.gz NELHWAOPKWGWBF-UHFFFAOYSA-N 0 3 191.274 2.120 50 0 AEAAHN C[C@H](N)c1cc(Cl)cc2c1OCC2 157255768 344101982 /nfs/dbraw/zinc/10/19/82/344101982.db2.gz KSYXYUVBXXHRHM-LURJTMIESA-N 0 3 197.665 2.295 50 0 AEAAHN C[C@@H](N)c1cc(Cl)cc2c1OCC2 157255081 344102093 /nfs/dbraw/zinc/10/20/93/344102093.db2.gz KSYXYUVBXXHRHM-ZCFIWIBFSA-N 0 3 197.665 2.295 50 0 AEAAHN Cc1cccnc1[C@@H](N)C1CCC1 161355648 344189619 /nfs/dbraw/zinc/18/96/19/344189619.db2.gz URUBBICQABGESV-JTQLQIEISA-N 0 3 176.263 2.190 50 0 AEAAHN Cc1cccnc1[C@H](N)C1CCC1 161355542 344189940 /nfs/dbraw/zinc/18/99/40/344189940.db2.gz URUBBICQABGESV-SNVBAGLBSA-N 0 3 176.263 2.190 50 0 AEAAHN Cc1cc(Cl)cc2c1CNCC2 235794538 344766606 /nfs/dbraw/zinc/76/66/06/344766606.db2.gz QNOPUXZYUMXMTC-UHFFFAOYSA-N 0 3 181.666 2.294 50 0 AEAAHN Fc1cc(Cl)c2c(c1)CCNC2 236217602 344777761 /nfs/dbraw/zinc/77/77/61/344777761.db2.gz PMBPEIUEFDBDAM-UHFFFAOYSA-N 0 3 185.629 2.125 50 0 AEAAHN NCc1ccc(Cl)c(F)c1F 306581009 345458373 /nfs/dbraw/zinc/45/83/73/345458373.db2.gz OIYNFZCDCAGVHJ-UHFFFAOYSA-N 0 3 177.581 2.077 50 0 AEAAHN NCc1cscc1C(F)(F)F 307701130 346192405 /nfs/dbraw/zinc/19/24/05/346192405.db2.gz MYWQNQVKNYMWSK-UHFFFAOYSA-N 0 3 181.182 2.226 50 0 AEAAHN CC(C)(C)CNCc1ccns1 404508765 346646083 /nfs/dbraw/zinc/64/60/83/346646083.db2.gz OFDZSOSDZTTXPH-UHFFFAOYSA-N 0 3 184.308 2.279 50 0 AEAAHN Cc1cc(Cl)c2c(c1)CCNC2 404684032 346649246 /nfs/dbraw/zinc/64/92/46/346649246.db2.gz FHLHWCFKPOITDG-UHFFFAOYSA-N 0 3 181.666 2.294 50 0 AEAAHN c1ccc2c(c1)CNCC1(CCC1)O2 585139440 346752972 /nfs/dbraw/zinc/75/29/72/346752972.db2.gz SFGRISWHIPIUBZ-UHFFFAOYSA-N 0 3 189.258 2.091 50 0 AEAAHN CC(C)(C)N1[C@H]2CCCC[C@H]21 585681223 346761376 /nfs/dbraw/zinc/76/13/76/346761376.db2.gz VMGKJWTXAIZYAT-SLHIUPAKSA-N 0 3 153.269 2.412 50 0 AEAAHN c1cc(Nc2ccncc2)ccn1 135825 351270640 /nfs/dbraw/zinc/27/06/40/351270640.db2.gz KDWIKPVYQSPYIX-UHFFFAOYSA-N 0 3 171.203 2.220 50 0 AEAAHN C[C@@H]1CN(C2CCCCC2)CCC1=O 129239 351270823 /nfs/dbraw/zinc/27/08/23/351270823.db2.gz SHFOBFYCUAWAOO-SNVBAGLBSA-N 0 3 195.306 2.230 50 0 AEAAHN c1ccc(CNCc2ccncc2)cc1 575253 351281861 /nfs/dbraw/zinc/28/18/61/351281861.db2.gz LORNZWHHOVIGHG-UHFFFAOYSA-N 0 3 198.269 2.371 50 0 in-vitro AEAAHN c1ccc(CNC2CCCC2)nc1 795091 351282015 /nfs/dbraw/zinc/28/20/15/351282015.db2.gz KVRUQMQYGGCZBR-UHFFFAOYSA-N 0 3 176.263 2.114 50 0 AEAAHN c1ccc(CNCc2cccnc2)cc1 572231 351282413 /nfs/dbraw/zinc/28/24/13/351282413.db2.gz COHYOBKZKMKMIX-UHFFFAOYSA-N 0 3 198.269 2.371 50 0 in-vitro AEAAHN c1coc(CNC2CCCC2)c1 795093 351282594 /nfs/dbraw/zinc/28/25/94/351282594.db2.gz QTSNVDAUJAGULA-UHFFFAOYSA-N 0 3 165.236 2.312 50 0 in-vitro AEAAHN Cc1ccc(Cl)c(CN)c1F 2382067 351306464 /nfs/dbraw/zinc/30/64/64/351306464.db2.gz DVMQLADOLJGLSY-UHFFFAOYSA-N 0 3 173.618 2.246 50 0 AEAAHN CC[C@@H](C)NCc1ccco1 2554096 351311522 /nfs/dbraw/zinc/31/15/22/351311522.db2.gz ARIPWNULFVPJQJ-MRVPVSSYSA-N 0 3 153.225 2.168 50 0 AEAAHN c1coc([C@@H]2CCCCN2)c1 2577416 351313051 /nfs/dbraw/zinc/31/30/51/351313051.db2.gz MIJFUNGHFNXZGN-QMMMGPOBSA-N 0 3 151.209 2.094 50 0 endogenous,in-man AEAAHN c1cc2c3c(cccc3c1)CNC2 2572619 351313152 /nfs/dbraw/zinc/31/31/52/351313152.db2.gz NBWCGDRKSOXZNI-UHFFFAOYSA-N 0 3 169.227 2.443 50 0 AEAAHN c1ccc([C@@H]2CSCCN2)cc1 2585753 351313976 /nfs/dbraw/zinc/31/39/76/351313976.db2.gz JIBMCWSAEWAKIP-JTQLQIEISA-N 0 3 179.288 2.064 50 0 in-vitro AEAAHN C[C@@H]1CCCC[C@H]1NC1=NCCS1 3259304 351317900 /nfs/dbraw/zinc/31/79/00/351317900.db2.gz AFOLMFKYZXWSRG-RKDXNWHRSA-N 0 3 198.335 2.258 50 0 AEAAHN C[C@@H]1CCCC[C@@H]1NC1=NCCS1 3259307 351318250 /nfs/dbraw/zinc/31/82/50/351318250.db2.gz AFOLMFKYZXWSRG-BDAKNGLRSA-N 0 3 198.335 2.258 50 0 AEAAHN C[C@@H](c1cccc(O)c1)N(C)C 3591018 351318617 /nfs/dbraw/zinc/31/86/17/351318617.db2.gz GQZXRLWUYONVCP-QMMMGPOBSA-N 0 3 165.236 2.015 50 0 in-vivo AEAAHN CCOc1ccccc1[C@H](C)N 3705303 351319178 /nfs/dbraw/zinc/31/91/78/351319178.db2.gz LMUHGWYMCFSWBA-QMMMGPOBSA-N 0 3 165.236 2.105 50 0 in-vitro AEAAHN CCOc1ccccc1[C@@H](C)N 3705302 351319408 /nfs/dbraw/zinc/31/94/08/351319408.db2.gz LMUHGWYMCFSWBA-MRVPVSSYSA-N 0 3 165.236 2.105 50 0 in-vitro AEAAHN c1coc([C@H]2CCCCN2)c1 4234841 351326030 /nfs/dbraw/zinc/32/60/30/351326030.db2.gz MIJFUNGHFNXZGN-MRVPVSSYSA-N 0 3 151.209 2.094 50 0 endogenous,in-man AEAAHN c1cncc([C@H]2CC3CCN2CC3)c1 3828421 351320336 /nfs/dbraw/zinc/32/03/36/351320336.db2.gz YJYPZLAZNIGNRP-GFCCVEGCSA-N 0 3 188.274 2.238 50 0 in-vitro AEAAHN C[C@@H]1C(=O)CCN(C(C)(C)C)[C@H]1C 4127215 351324870 /nfs/dbraw/zinc/32/48/70/351324870.db2.gz IIDIYWNNDKQFOZ-IUCAKERBSA-N 0 3 183.295 2.084 50 0 AEAAHN C[C@@H]1C(=O)CCN(C(C)(C)C)[C@@H]1C 4127217 351324991 /nfs/dbraw/zinc/32/49/91/351324991.db2.gz IIDIYWNNDKQFOZ-DTWKUNHWSA-N 0 3 183.295 2.084 50 0 AEAAHN c1cc2c(s1)CCN[C@@H]2C1CC1 4218412 351325615 /nfs/dbraw/zinc/32/56/15/351325615.db2.gz YLISNFNPLLPBMW-SNVBAGLBSA-N 0 3 179.288 2.345 50 0 in-vitro AEAAHN c1coc([C@H]2CCCCCN2)c1 4234890 351325637 /nfs/dbraw/zinc/32/56/37/351325637.db2.gz KEXPGFWECJUYDV-SECBINFHSA-N 0 3 165.236 2.484 50 0 in-vitro AEAAHN c1csc(CNC[C@H]2CCCO2)c1 4206582 351325777 /nfs/dbraw/zinc/32/57/77/351325777.db2.gz XLBLINMXRABVKF-SECBINFHSA-N 0 3 197.303 2.017 50 0 in-vitro AEAAHN c1coc([C@@H]2CCCCCN2)c1 4234889 351325806 /nfs/dbraw/zinc/32/58/06/351325806.db2.gz KEXPGFWECJUYDV-VIFPVBQESA-N 0 3 165.236 2.484 50 0 in-vitro AEAAHN c1cc2c(s1)CCN[C@H]2C1CC1 4218411 351325808 /nfs/dbraw/zinc/32/58/08/351325808.db2.gz YLISNFNPLLPBMW-JTQLQIEISA-N 0 3 179.288 2.345 50 0 in-vitro AEAAHN c1csc(CNC[C@@H]2CCCO2)c1 4206580 351325810 /nfs/dbraw/zinc/32/58/10/351325810.db2.gz XLBLINMXRABVKF-VIFPVBQESA-N 0 3 197.303 2.017 50 0 in-vitro AEAAHN c1ccc2oc([C@@H]3CCCN3)nc2c1 4205328 351325960 /nfs/dbraw/zinc/32/59/60/351325960.db2.gz XKEVDZMTMKDMAT-VIFPVBQESA-N 0 3 188.230 2.252 50 0 AEAAHN c1ccc([C@H]2CSCCN2)cc1 4253660 351326754 /nfs/dbraw/zinc/32/67/54/351326754.db2.gz JIBMCWSAEWAKIP-SNVBAGLBSA-N 0 3 179.288 2.064 50 0 in-vitro AEAAHN c1cncc([C@@H]2CC3CCN2CC3)c1 4632552 351330648 /nfs/dbraw/zinc/33/06/48/351330648.db2.gz YJYPZLAZNIGNRP-LBPRGKRZSA-N 0 3 188.274 2.238 50 0 in-vitro AEAAHN C[C@@H]1C(=N)N(C)c2ccccc21 4997806 351336968 /nfs/dbraw/zinc/33/69/68/351336968.db2.gz MUPWCFPEZUOVFP-ZETCQYMHSA-N 0 3 160.220 2.217 50 0 AEAAHN CCOc1ccc(C=N)cc1OC 6489597 351352183 /nfs/dbraw/zinc/35/21/83/351352183.db2.gz LBJYYWGSTKRGIZ-UHFFFAOYSA-N 0 3 179.219 2.092 50 0 AEAAHN c1cc(CNC[C@@H]2CCCO2)cs1 7524988 351354788 /nfs/dbraw/zinc/35/47/88/351354788.db2.gz ZFFUGRZKROKZCW-JTQLQIEISA-N 0 3 197.303 2.017 50 0 AEAAHN CCOc1cccc(CNC2CC2)c1 8325192 351354943 /nfs/dbraw/zinc/35/49/43/351354943.db2.gz KKQXHZGQVICPIR-UHFFFAOYSA-N 0 3 191.274 2.337 50 0 AEAAHN CCOc1ccccc1CNC1CC1 8325585 351355239 /nfs/dbraw/zinc/35/52/39/351355239.db2.gz ZGTPYLLUHPDSBS-UHFFFAOYSA-N 0 3 191.274 2.337 50 0 in-vitro AEAAHN CC(C)CN1Cc2cccc(N)c2C1 11730928 351361099 /nfs/dbraw/zinc/36/10/99/351361099.db2.gz ZBDAIRHLVCVACH-UHFFFAOYSA-N 0 3 190.290 2.240 50 0 in-vitro AEAAHN CC(C)CN1Cc2ccc(N)cc2C1 11731036 351361160 /nfs/dbraw/zinc/36/11/60/351361160.db2.gz RHQMBQAUVIBVSH-UHFFFAOYSA-N 0 3 190.290 2.240 50 0 AEAAHN CC(C)CCNCc1ccco1 13718266 351371686 /nfs/dbraw/zinc/37/16/86/351371686.db2.gz SALRNWVFVBHCQW-UHFFFAOYSA-N 0 3 167.252 2.415 50 0 AEAAHN Cc1ccccc1CN(C)C 14218126 351372684 /nfs/dbraw/zinc/37/26/84/351372684.db2.gz IDKBVYHLNSAKTG-UHFFFAOYSA-N 0 3 149.237 2.057 50 0 AEAAHN C[C@@H](c1cccc(C=O)c1)N(C)C 19090344 351386394 /nfs/dbraw/zinc/38/63/94/351386394.db2.gz VVBTYDOIRBJCJZ-VIFPVBQESA-N 0 3 177.247 2.122 50 0 in-vitro AEAAHN C[C@@H](c1ccc(C=O)cc1)N(C)C 19090337 351386550 /nfs/dbraw/zinc/38/65/50/351386550.db2.gz FFQIQLFXHDPNON-VIFPVBQESA-N 0 3 177.247 2.122 50 0 in-vitro AEAAHN CC(C)COc1ccccc1CN 19257871 351387625 /nfs/dbraw/zinc/38/76/25/351387625.db2.gz KJYRIJFDSZQEHR-UHFFFAOYSA-N 0 3 179.263 2.180 50 0 in-vitro AEAAHN CC[C@@H](C)Oc1ccccc1CN 19092830 351387876 /nfs/dbraw/zinc/38/78/76/351387876.db2.gz XHKNZQJAMBTBKQ-SECBINFHSA-N 0 3 179.263 2.323 50 0 in-vitro AEAAHN CC[C@@H](C)NCc1ccc(C)o1 19881939 351396770 /nfs/dbraw/zinc/39/67/70/351396770.db2.gz RGSBGXLXKSDCAN-MRVPVSSYSA-N 0 3 167.252 2.476 50 0 AEAAHN c1cc(NC2CCCC2)ccn1 20018877 351398964 /nfs/dbraw/zinc/39/89/64/351398964.db2.gz ZYPKTMZFRMKZMM-UHFFFAOYSA-N 0 3 162.236 2.436 50 0 in-vitro AEAAHN CC[C@@H](C)CNCc1ccco1 20084018 351400051 /nfs/dbraw/zinc/40/00/51/351400051.db2.gz HXJPXIFVFIFERZ-SECBINFHSA-N 0 3 167.252 2.415 50 0 AEAAHN c1ccc2nc(CNC3CC3)ccc2c1 20246151 351402466 /nfs/dbraw/zinc/40/24/66/351402466.db2.gz DLSGLERNEBPIRS-UHFFFAOYSA-N 0 3 198.269 2.487 50 0 AEAAHN c1coc(CNc2ccncc2)c1 21501611 351407312 /nfs/dbraw/zinc/40/73/12/351407312.db2.gz ZYYYMIQEZMGFHP-UHFFFAOYSA-N 0 3 174.203 2.287 50 0 in-vitro AEAAHN c1ccc(CNc2ccncc2)nc1 21815281 351408995 /nfs/dbraw/zinc/40/89/95/351408995.db2.gz FWPHEMAPOLGJPF-UHFFFAOYSA-N 0 3 185.230 2.089 50 0 AEAAHN C[C@@H]1CN(C(C)(C)C)[C@H](C)CC1=O 22205474 351413247 /nfs/dbraw/zinc/41/32/47/351413247.db2.gz XUNSWMLOUXQOJP-RKDXNWHRSA-N 0 3 183.295 2.084 50 0 AEAAHN C[C@@H]1CCCN(Cc2cccnc2)C1 23281369 351414667 /nfs/dbraw/zinc/41/46/67/351414667.db2.gz JMPSDJQPJOLPOA-LLVKDONJSA-N 0 3 190.290 2.314 50 0 AEAAHN CCOc1ccc2nccc(N)c2c1 32099415 351425263 /nfs/dbraw/zinc/42/52/63/351425263.db2.gz RNUBRPFTBRGLKD-UHFFFAOYSA-N 0 3 188.230 2.216 50 0 in-vitro AEAAHN c1cc2n(c1)CCNC21CCCCC1 32500424 351428643 /nfs/dbraw/zinc/42/86/43/351428643.db2.gz OZCKMMNQSXHJHE-UHFFFAOYSA-N 0 3 190.290 2.251 50 0 in-vitro AEAAHN CC(C)C[C@@H]1NCCn2cccc21 32500394 351429057 /nfs/dbraw/zinc/42/90/57/351429057.db2.gz JZVMQAJHQGTWPA-JTQLQIEISA-N 0 3 178.279 2.179 50 0 AEAAHN C[C@@H]1CCCCN1Cc1ccncc1 32627096 351429066 /nfs/dbraw/zinc/42/90/66/351429066.db2.gz DPAXLMQSSWVKQW-LLVKDONJSA-N 0 3 190.290 2.456 50 0 in-vitro AEAAHN CC(C)C[C@H]1NCCn2cccc21 32500395 351429190 /nfs/dbraw/zinc/42/91/90/351429190.db2.gz JZVMQAJHQGTWPA-SNVBAGLBSA-N 0 3 178.279 2.179 50 0 AEAAHN c1ccc(Nc2ncc[nH]2)cc1 34160005 351436026 /nfs/dbraw/zinc/43/60/26/351436026.db2.gz YCAXQAUEKMQYQH-UHFFFAOYSA-N 0 3 159.192 2.153 50 0 in-vitro AEAAHN c1ccc2c3c(oc2c1)CNCC3 34189065 351436575 /nfs/dbraw/zinc/43/65/75/351436575.db2.gz LDUZILRBWUAJLE-UHFFFAOYSA-N 0 3 173.215 2.079 50 0 AEAAHN C[C@@H]1NCCc2cc(F)ccc21 34604246 351444848 /nfs/dbraw/zinc/44/48/48/351444848.db2.gz KTNPPQVJTQBKFY-ZETCQYMHSA-N 0 3 165.211 2.032 50 0 in-vitro AEAAHN C[C@@H]1N[C@H](C)CO[C@@H]1c1ccccc1 36673538 351458881 /nfs/dbraw/zinc/45/88/81/351458881.db2.gz YKCSYIYQRSVLAK-SCVCMEIPSA-N 0 3 191.274 2.125 50 0 in-vitro AEAAHN C[C@@H]1CCC[C@H](N2CCC(=O)CC2)C1 37255771 351465585 /nfs/dbraw/zinc/46/55/85/351465585.db2.gz JYZDQHHPRSMCHZ-MNOVXSKESA-N 0 3 195.306 2.230 50 0 in-vitro AEAAHN C[C@@H]1CCC[C@@H](N2CCC(=O)CC2)C1 37255775 351465792 /nfs/dbraw/zinc/46/57/92/351465792.db2.gz JYZDQHHPRSMCHZ-GHMZBOCLSA-N 0 3 195.306 2.230 50 0 in-vitro AEAAHN CC(C)C[C@H](N)c1ccccn1 37466281 351469161 /nfs/dbraw/zinc/46/91/61/351469161.db2.gz CQQSJHCEEUYAOK-VIFPVBQESA-N 0 3 164.252 2.128 50 0 in-vitro AEAAHN C[C@@H]1NCCc2ccc(F)cc21 39366072 351501374 /nfs/dbraw/zinc/50/13/74/351501374.db2.gz BVLWMCKKBJGKBK-ZETCQYMHSA-N 0 3 165.211 2.032 50 0 in-vitro AEAAHN c1csc([C@@H]2CSCCN2)c1 41203269 351517178 /nfs/dbraw/zinc/51/71/78/351517178.db2.gz VLALEQCRKOSSHW-ZETCQYMHSA-N 0 3 185.317 2.126 50 0 in-vitro AEAAHN c1ccc2c(OC3CNC3)cccc2c1 42770029 351525265 /nfs/dbraw/zinc/52/52/65/351525265.db2.gz FDAXLMTUXIJIFR-UHFFFAOYSA-N 0 3 199.253 2.190 50 0 AEAAHN c1ccc2cc(OC3CNC3)ccc2c1 42770037 351525305 /nfs/dbraw/zinc/52/53/05/351525305.db2.gz ZQXUEIDHHHQAEN-UHFFFAOYSA-N 0 3 199.253 2.190 50 0 AEAAHN c1ccc([C@H]2CCCCCN2)nc1 51267661 351556822 /nfs/dbraw/zinc/55/68/22/351556822.db2.gz UHHGQPLKNWNWOW-SNVBAGLBSA-N 0 3 176.263 2.286 50 0 in-vitro AEAAHN C[C@@H]1NCCc2c(F)cc(F)cc21 52095394 351562435 /nfs/dbraw/zinc/56/24/35/351562435.db2.gz YKETUYYYFULJKA-LURJTMIESA-N 0 3 183.201 2.172 50 0 in-vitro AEAAHN CCOc1cc(Cl)ccc1CN 62787104 351590141 /nfs/dbraw/zinc/59/01/41/351590141.db2.gz GAPHYYJDKXWROI-UHFFFAOYSA-N 0 3 185.654 2.197 50 0 in-vitro AEAAHN C[C@@H]1SCCN[C@H]1c1ccccc1 68575710 351594112 /nfs/dbraw/zinc/59/41/12/351594112.db2.gz YLKRSWDSQCVVGY-GXSJLCMTSA-N 0 3 193.315 2.453 50 0 in-vitro AEAAHN C[C@@H]1SCCN[C@@H]1c1ccccc1 68575714 351594187 /nfs/dbraw/zinc/59/41/87/351594187.db2.gz YLKRSWDSQCVVGY-ONGXEEELSA-N 0 3 193.315 2.453 50 0 in-vitro AEAAHN C[C@@H]1NCCc2cccc(F)c21 68576915 351595673 /nfs/dbraw/zinc/59/56/73/351595673.db2.gz ONTFHMXIFNPJDF-ZETCQYMHSA-N 0 3 165.211 2.032 50 0 in-vitro AEAAHN C[C@@H]1CCN[C@H](c2ccco2)C1 69940534 351600704 /nfs/dbraw/zinc/60/07/04/351600704.db2.gz CIBCBUOWFZOYNS-BDAKNGLRSA-N 0 3 165.236 2.340 50 0 in-vitro AEAAHN C[C@@H]1CCN[C@@H](c2ccco2)C1 69940536 351600763 /nfs/dbraw/zinc/60/07/63/351600763.db2.gz CIBCBUOWFZOYNS-RKDXNWHRSA-N 0 3 165.236 2.340 50 0 in-vitro AEAAHN CC(C)(O)c1ccc(CN)c(Cl)c1 72233300 351617564 /nfs/dbraw/zinc/61/75/64/351617564.db2.gz CZJYWWCSHWRFME-UHFFFAOYSA-N 0 3 199.681 2.026 50 0 AEAAHN CCc1[nH]c(N)nc1-c1ccccc1 85279339 351653114 /nfs/dbraw/zinc/65/31/14/351653114.db2.gz ZTELEOJSIABHFF-UHFFFAOYSA-N 0 3 187.246 2.221 50 0 AEAAHN C[C@@H]1CSc2ccccc2CN1 95883812 351674780 /nfs/dbraw/zinc/67/47/80/351674780.db2.gz VMPYLWXHYKKRNX-MRVPVSSYSA-N 0 3 179.288 2.270 50 0 in-vitro AEAAHN C[C@@H]1Oc2ccccc2N=C1N(C)C 102194934 351706264 /nfs/dbraw/zinc/70/62/64/351706264.db2.gz VKJLBIBWTGZJGZ-QMMMGPOBSA-N 0 3 190.246 2.059 50 0 AEAAHN N[C@H](CF)c1ccc(Cl)cc1 107124686 351717882 /nfs/dbraw/zinc/71/78/82/351717882.db2.gz ZAGNGPPMPCQXBW-MRVPVSSYSA-N 0 3 173.618 2.309 50 0 AEAAHN F[C@@]1(c2ccccc2)CCCNC1 107126981 351718122 /nfs/dbraw/zinc/71/81/22/351718122.db2.gz SYJZOHYZJAZLGQ-NSHDSACASA-N 0 3 179.238 2.235 50 0 AEAAHN N[C@@H](CF)c1ccc(Cl)cc1 107124689 351718266 /nfs/dbraw/zinc/71/82/66/351718266.db2.gz ZAGNGPPMPCQXBW-QMMMGPOBSA-N 0 3 173.618 2.309 50 0 AEAAHN F[C@]1(c2ccccc2)CCCNC1 107126984 351718275 /nfs/dbraw/zinc/71/82/75/351718275.db2.gz SYJZOHYZJAZLGQ-LLVKDONJSA-N 0 3 179.238 2.235 50 0 AEAAHN C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1 169616643 351769979 /nfs/dbraw/zinc/76/99/79/351769979.db2.gz YKCSYIYQRSVLAK-FOGDFJRCSA-N 0 3 191.274 2.125 50 0 AEAAHN C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1 169616641 351770102 /nfs/dbraw/zinc/77/01/02/351770102.db2.gz YKCSYIYQRSVLAK-CKYFFXLPSA-N 0 3 191.274 2.125 50 0 AEAAHN CC(C)(C)c1coc([C@H]2CCCN2)n1 258233287 351861255 /nfs/dbraw/zinc/86/12/55/351861255.db2.gz ZQVXKSLCFZMMNO-MRVPVSSYSA-N 0 3 194.278 2.397 50 0 AEAAHN CCN1c2ccccc2SC1N 409415912 352160008 /nfs/dbraw/zinc/16/00/08/352160008.db2.gz GIWPHUGEGZVUMO-UHFFFAOYSA-N 0 3 179.268 2.024 50 0 AEAAHN CC(C)Cc1csc(CN)c1 70601142 375335210 /nfs/dbraw/zinc/33/52/10/375335210.db2.gz RNQZLSJKHGDMFM-UHFFFAOYSA-N 0 3 169.293 2.405 50 0 AEAAHN CCN(CC)c1ccc(C=[NH2+])c([O-])c1 102452456 409449053 /nfs/dbraw/zinc/44/90/53/409449053.db2.gz PRDARADWHDJXRP-UHFFFAOYSA-N 0 3 192.262 2.236 50 0 AEAAHN CN[C@@H](C)c1ccc(Cl)cn1 87286127 573865301 /nfs/dbraw/zinc/86/53/01/573865301.db2.gz VUBSUCPNROIAGJ-LURJTMIESA-N 0 3 170.643 2.015 50 0 AEAAHN CC(C)OCCCNCc1ccco1 2522995 519764670 /nfs/dbraw/zinc/76/46/70/519764670.db2.gz YRXHRCBJTHWIGL-UHFFFAOYSA-N 0 3 197.278 2.184 50 0 AEAAHN CC1Oc2ccc(Cl)cc2C1=O 96319932 631164684 /nfs/dbraw/zinc/16/46/84/631164684.db2.gz FPMXLCAGUDHBRV-RXMQYKEDSA-N 0 3 182.606 2.304 50 0 AEAAHN C[C@H](N)c1cnc(C(F)(F)F)s1 147356566 524867840 /nfs/dbraw/zinc/86/78/40/524867840.db2.gz ZCCASOYIKMELJV-VKHMYHEASA-N 0 3 196.197 2.182 50 0 AEAAHN C[C@@H](N)c1cnc(C(F)(F)F)s1 147356339 525032189 /nfs/dbraw/zinc/03/21/89/525032189.db2.gz ZCCASOYIKMELJV-GSVOUGTGSA-N 0 3 196.197 2.182 50 0 AEAAHN c1coc([C@@H]2NCC23CCCC3)c1 307030477 526568710 /nfs/dbraw/zinc/56/87/10/526568710.db2.gz PNSHDXCAJGLLCA-JTQLQIEISA-N 0 3 177.247 2.484 50 0 AEAAHN c1coc([C@H]2NCC23CCCC3)c1 307030478 526571244 /nfs/dbraw/zinc/57/12/44/526571244.db2.gz PNSHDXCAJGLLCA-SNVBAGLBSA-N 0 3 177.247 2.484 50 0 AEAAHN N[C@H](c1ccc(Cl)cn1)C1CC1 82707490 527390897 /nfs/dbraw/zinc/39/08/97/527390897.db2.gz SSHASSTUUGRIFR-VIFPVBQESA-N 0 3 182.654 2.145 50 0 AEAAHN