smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CNC2CCCC2)o1 385600 342935567 /nfs/dbraw/zinc/93/55/67/342935567.db2.gz XGCFNYDOXGOOMJ-UHFFFAOYSA-N 0 3 179.263 2.620 50 0 AFAAHN Cc1cc(Cl)cc(Cl)c1CN 4284691 342990149 /nfs/dbraw/zinc/99/01/49/342990149.db2.gz QISTWSMZJRTDCS-UHFFFAOYSA-N 0 3 190.073 2.761 50 0 AFAAHN Cc1nc([C@@H](N)CC(C)C)sc1C 11631842 343023540 /nfs/dbraw/zinc/02/35/40/343023540.db2.gz MSQVPRZBGCMQFY-VIFPVBQESA-N 0 3 198.335 2.806 50 0 AFAAHN Cc1nc([C@H](N)CC(C)C)sc1C 11631841 343023555 /nfs/dbraw/zinc/02/35/55/343023555.db2.gz MSQVPRZBGCMQFY-SECBINFHSA-N 0 3 198.335 2.806 50 0 AFAAHN Cc1c([C@@H](C)N)oc2ccccc12 21949999 343075945 /nfs/dbraw/zinc/07/59/45/343075945.db2.gz RPFUXVGRERMSGL-MRVPVSSYSA-N 0 3 175.231 2.761 50 0 in-vitro AFAAHN C[C@H](NC1CC1)c1ccc(F)c(F)c1 22148484 343079829 /nfs/dbraw/zinc/07/98/29/343079829.db2.gz TVSRSAQNSZJCFL-ZETCQYMHSA-N 0 3 197.228 2.778 50 0 AFAAHN Cc1ccc(Nc2ccncc2N)cc1 20585744 343074403 /nfs/dbraw/zinc/07/44/03/343074403.db2.gz NTNIVUMTQZQDMU-UHFFFAOYSA-N 0 3 199.257 2.716 50 0 in-vitro AFAAHN NCc1ccccc1Nc1ccccc1 34627516 343124087 /nfs/dbraw/zinc/12/40/87/343124087.db2.gz PGFFGECEBOFNBH-UHFFFAOYSA-N 0 3 198.269 2.889 50 0 AFAAHN Cc1c([C@@H](C)N)oc2ccc(F)cc12 36928745 343155256 /nfs/dbraw/zinc/15/52/56/343155256.db2.gz GMYNJYUMIFYTFP-SSDOTTSWSA-N 0 3 193.221 2.900 50 0 in-vitro AFAAHN C[C@H](N)c1cc2cccc(F)c2o1 37034700 343157982 /nfs/dbraw/zinc/15/79/82/343157982.db2.gz ZHXVJVZBABOKCU-LURJTMIESA-N 0 3 179.194 2.592 50 0 in-vitro AFAAHN Cc1ccc([C@@H](N)C2CCCC2)o1 43609699 343256592 /nfs/dbraw/zinc/25/65/92/343256592.db2.gz JENIPKUBWPSVHM-NSHDSACASA-N 0 3 179.263 2.778 50 0 AFAAHN Cc1nc([C@@H]2CCCCN2)sc1C 52125994 343300422 /nfs/dbraw/zinc/30/04/22/343300422.db2.gz UWAHVFOYFULUJX-VIFPVBQESA-N 0 3 196.319 2.575 50 0 AFAAHN CC1(C)CNCc2cc(Cl)ccc21 57489813 343337615 /nfs/dbraw/zinc/33/76/15/343337615.db2.gz OWWBFYGJOPKZHC-UHFFFAOYSA-N 0 3 195.693 2.721 50 0 AFAAHN Cc1ccc([C@@H]2CCCCCN2)o1 68576071 343411687 /nfs/dbraw/zinc/41/16/87/343411687.db2.gz QGDVTEBOBGTUQK-JTQLQIEISA-N 0 3 179.263 2.793 50 0 in-vitro AFAAHN Cc1cccc([C@H](N)CCC(C)C)n1 82451513 343604116 /nfs/dbraw/zinc/60/41/16/343604116.db2.gz AWVGQVJKGSXLSA-LLVKDONJSA-N 0 3 192.306 2.826 50 0 AFAAHN C(=C/c1ccco1)\CN1CCCCC1 23281119 166043946 /nfs/dbraw/zinc/04/39/46/166043946.db2.gz CUJXNEBTZJOCHQ-GQCTYLIASA-N 0 3 191.274 2.779 50 0 AFAAHN C/C(Cl)=C/CNC/C=C(/C)Cl 2508705 166056208 /nfs/dbraw/zinc/05/62/08/166056208.db2.gz TTYRCXIDJLTWSI-VHOZIDCHSA-N 0 3 194.105 2.861 50 0 in-vitro AFAAHN C/C(Cl)=C\CNCc1ccccc1 2571623 166058250 /nfs/dbraw/zinc/05/82/50/166058250.db2.gz XYAWCYCYPGFLCA-JXMROGBWSA-N 0 3 195.693 2.919 50 0 AFAAHN CC(C)(C)CNCc1ccccc1F 40492638 166355070 /nfs/dbraw/zinc/35/50/70/166355070.db2.gz QGPGZBVAIZSVSM-UHFFFAOYSA-N 0 3 195.281 2.961 50 0 AFAAHN CC(C)(C)CNc1ccncc1 40494198 166355168 /nfs/dbraw/zinc/35/51/68/166355168.db2.gz ATBPRHUDVVIAPT-UHFFFAOYSA-N 0 3 164.252 2.540 50 0 AFAAHN CC(C)(C)NCc1ccccc1F 6882596 166366217 /nfs/dbraw/zinc/36/62/17/166366217.db2.gz ZMQGKSWOGQOQCA-UHFFFAOYSA-N 0 3 181.254 2.714 50 0 in-vitro AFAAHN CC(C)(C)NCc1cc(F)ccc1F 37228216 166366674 /nfs/dbraw/zinc/36/66/74/166366674.db2.gz RZUBAPPBGCLUTP-UHFFFAOYSA-N 0 3 199.244 2.853 50 0 AFAAHN CC(C)(C)NCc1cccc(F)c1F 35222797 166366918 /nfs/dbraw/zinc/36/69/18/166366918.db2.gz WYLHEDMCEYYMOY-UHFFFAOYSA-N 0 3 199.244 2.853 50 0 AFAAHN CC(C)(C)[C@H](N)c1cccs1 19841936 166378989 /nfs/dbraw/zinc/37/89/89/166378989.db2.gz VIDGALYHKGLIBL-MRVPVSSYSA-N 0 3 169.293 2.794 50 0 AFAAHN CC(C)(C)c1ccc(CN)s1 33785159 166382844 /nfs/dbraw/zinc/38/28/44/166382844.db2.gz OBJOTJYMKFRMOG-UHFFFAOYSA-N 0 3 169.293 2.504 50 0 AFAAHN CC(C)CNCc1cc(F)ccc1F 37228233 166472347 /nfs/dbraw/zinc/47/23/47/166472347.db2.gz MTQFOOGKWRZNSM-UHFFFAOYSA-N 0 3 199.244 2.710 50 0 AFAAHN CC(C)NCc1ccccc1Cl 10436194 166542354 /nfs/dbraw/zinc/54/23/54/166542354.db2.gz AHXJNCOFVXXIAS-UHFFFAOYSA-N 0 3 183.682 2.838 50 0 in-vitro AFAAHN CC(C)Nc1cccc(NC(C)C)n1 72233280 166550687 /nfs/dbraw/zinc/55/06/87/166550687.db2.gz FRLVJFSSCJQZPQ-UHFFFAOYSA-N 0 3 193.294 2.722 50 0 AFAAHN CC(C)Oc1ccc(Cl)cc1CN 19092043 166561512 /nfs/dbraw/zinc/56/15/12/166561512.db2.gz QJABTPMLNAWQEK-UHFFFAOYSA-N 0 3 199.681 2.586 50 0 in-vitro AFAAHN CCCCNCc1ccc(F)cc1F 19906913 166901133 /nfs/dbraw/zinc/90/11/33/166901133.db2.gz LZTNOHUQFIXMEI-UHFFFAOYSA-N 0 3 199.244 2.855 50 0 AFAAHN CCCN[C@H](C)c1ccccc1F 19424329 167000294 /nfs/dbraw/zinc/00/02/94/167000294.db2.gz BWAZMRHTCOUKOO-SECBINFHSA-N 0 3 181.254 2.886 50 0 AFAAHN CCCN[C@H](C)c1ccc(C)o1 19435074 167000357 /nfs/dbraw/zinc/00/03/57/167000357.db2.gz KECJRBDMKCEXRA-SECBINFHSA-N 0 3 167.252 2.649 50 0 AFAAHN CCCOc1ccc(Cl)cc1CN 11948577 167018802 /nfs/dbraw/zinc/01/88/02/167018802.db2.gz ZYZSTQRIWNVQAN-UHFFFAOYSA-N 0 3 199.681 2.588 50 0 in-vitro AFAAHN CCCOc1ccccc1CNCC 20924426 167022023 /nfs/dbraw/zinc/02/20/23/167022023.db2.gz UPURTPDUCVTAJD-UHFFFAOYSA-N 0 3 193.290 2.585 50 0 AFAAHN CCC[C@@H](C)CNCc1ccco1 20084012 167029576 /nfs/dbraw/zinc/02/95/76/167029576.db2.gz NYULVUYGGVQSFZ-SNVBAGLBSA-N 0 3 181.279 2.805 50 0 AFAAHN CCC[C@H](C)CNCc1ccco1 20084015 167065048 /nfs/dbraw/zinc/06/50/48/167065048.db2.gz NYULVUYGGVQSFZ-JTQLQIEISA-N 0 3 181.279 2.805 50 0 AFAAHN CCCc1cc(N)c2ccccc2n1 36075532 167100940 /nfs/dbraw/zinc/10/09/40/167100940.db2.gz AIARCVIPBFNMEW-UHFFFAOYSA-N 0 3 186.258 2.770 50 0 in-vitro AFAAHN CCN(C)Cc1sccc1C 65575463 167145355 /nfs/dbraw/zinc/14/53/55/167145355.db2.gz YGTPTKUTNDGPJK-UHFFFAOYSA-N 0 3 169.293 2.508 50 0 AFAAHN CCN(CC)Cc1cccs1 73739839 167169574 /nfs/dbraw/zinc/16/95/74/167169574.db2.gz ZYVYZCLEVCIHAE-UHFFFAOYSA-N 0 3 169.293 2.590 50 0 AFAAHN CCNCc1cc2ccccc2o1 12650877 167274923 /nfs/dbraw/zinc/27/49/23/167274923.db2.gz WQOVUJNBLMNJEC-UHFFFAOYSA-N 0 3 175.231 2.542 50 0 in-vitro AFAAHN CCNCc1c(F)cccc1Cl 2510324 167275765 /nfs/dbraw/zinc/27/57/65/167275765.db2.gz UYMQEQZDCJUWPU-UHFFFAOYSA-N 0 3 187.645 2.589 50 0 AFAAHN CCNCc1ccccc1OC(C)C 33432870 167276422 /nfs/dbraw/zinc/27/64/22/167276422.db2.gz RZYMQDNWTTYZLM-UHFFFAOYSA-N 0 3 193.290 2.583 50 0 AFAAHN CCN[C@@H](C)c1ccc(F)cc1F 19509319 167285668 /nfs/dbraw/zinc/28/56/68/167285668.db2.gz RDEOKZSHCDOSEA-ZETCQYMHSA-N 0 3 185.217 2.635 50 0 AFAAHN CCN[C@H](C)c1ccc(F)cc1F 19509321 167295535 /nfs/dbraw/zinc/29/55/35/167295535.db2.gz RDEOKZSHCDOSEA-SSDOTTSWSA-N 0 3 185.217 2.635 50 0 AFAAHN CCOP(OCC)N(CC)CC 1445004 167399637 /nfs/dbraw/zinc/39/96/37/167399637.db2.gz UHRWQVZMGFDNCG-UHFFFAOYSA-N 0 3 193.227 2.628 50 0 AFAAHN CC[C@@H](C)Oc1cc(C)ccc1CN 51581225 167482313 /nfs/dbraw/zinc/48/23/13/167482313.db2.gz HWAGRBFAABXCQC-SNVBAGLBSA-N 0 3 193.290 2.631 50 0 in-vitro AFAAHN CC[C@@H]1NCCc2cc(F)c(F)cc21 83621497 167570162 /nfs/dbraw/zinc/57/01/62/167570162.db2.gz JOZKZLOAWZMSPD-NSHDSACASA-N 0 3 197.228 2.562 50 0 AFAAHN CNCc1cc(Cl)ccc1Cl 6481829 168015539 /nfs/dbraw/zinc/01/55/39/168015539.db2.gz MBWHXHJPISASFP-UHFFFAOYSA-N 0 3 190.073 2.713 50 0 AFAAHN CNCc1c(Cl)cccc1Cl 576121 168015954 /nfs/dbraw/zinc/01/59/54/168015954.db2.gz FPHGYJYIACPGRK-UHFFFAOYSA-N 0 3 190.073 2.713 50 0 in-vitro AFAAHN CNCc1c(Cl)[nH]c2ccccc12 40447865 168017290 /nfs/dbraw/zinc/01/72/90/168017290.db2.gz PNSYICKPXVZBPI-UHFFFAOYSA-N 0 3 194.665 2.541 50 0 AFAAHN CNCc1ccc(-c2ccccc2)o1 7524213 168017621 /nfs/dbraw/zinc/01/76/21/168017621.db2.gz GKNVNWDSVYIKJR-UHFFFAOYSA-N 0 3 187.242 2.666 50 0 AFAAHN CNCc1cccc(Cl)c1Cl 2533933 168017963 /nfs/dbraw/zinc/01/79/63/168017963.db2.gz GPHWXLUNCPECQB-UHFFFAOYSA-N 0 3 190.073 2.713 50 0 in-vitro AFAAHN CNCc1ccc(C(C)C)cc1F 72233252 168018118 /nfs/dbraw/zinc/01/81/18/168018118.db2.gz ILJVUPRQFACFNS-UHFFFAOYSA-N 0 3 181.254 2.669 50 0 AFAAHN CNCc1ccc(Cl)cc1Cl 2168855 168019044 /nfs/dbraw/zinc/01/90/44/168019044.db2.gz GUJXWKXDISDARD-UHFFFAOYSA-N 0 3 190.073 2.713 50 0 in-vitro AFAAHN CNCc1oc2c(C)cccc2c1C 77068488 168026475 /nfs/dbraw/zinc/02/64/75/168026475.db2.gz MTVNXYQBRLQDOU-UHFFFAOYSA-N 0 3 189.258 2.769 50 0 AFAAHN CN[C@@H](C)c1ccccc1Cl 22169204 168033822 /nfs/dbraw/zinc/03/38/22/168033822.db2.gz UEVNECVWVMFIRG-ZETCQYMHSA-N 0 3 169.655 2.620 50 0 AFAAHN CN[C@@H](C)c1cc2ccccc2o1 12778463 168034244 /nfs/dbraw/zinc/03/42/44/168034244.db2.gz JLKRQCDKFNFEIQ-QMMMGPOBSA-N 0 3 175.231 2.713 50 0 in-vitro AFAAHN CN[C@@H](C)c1nc(C(C)(C)C)cs1 3709626 168034849 /nfs/dbraw/zinc/03/48/49/168034849.db2.gz PIAFADYVAOZLHS-ZETCQYMHSA-N 0 3 198.335 2.721 50 0 AFAAHN CN[C@@H](C)c1nc2ccccc2s1 4206577 168035035 /nfs/dbraw/zinc/03/50/35/168035035.db2.gz DHWUMSIEDZZPHJ-ZETCQYMHSA-N 0 3 192.287 2.577 50 0 in-vitro AFAAHN CN[C@H](C)c1ccccc1Cl 22169207 168052227 /nfs/dbraw/zinc/05/22/27/168052227.db2.gz UEVNECVWVMFIRG-SSDOTTSWSA-N 0 3 169.655 2.620 50 0 AFAAHN CN[C@H](C)c1nc(C(C)(C)C)cs1 3709627 168052276 /nfs/dbraw/zinc/05/22/76/168052276.db2.gz PIAFADYVAOZLHS-SSDOTTSWSA-N 0 3 198.335 2.721 50 0 AFAAHN CN[C@H](C)c1nc2ccccc2s1 4206578 168052591 /nfs/dbraw/zinc/05/25/91/168052591.db2.gz DHWUMSIEDZZPHJ-SSDOTTSWSA-N 0 3 192.287 2.577 50 0 in-vitro AFAAHN CN[C@H](C)c1cc2ccccc2o1 12778466 168052865 /nfs/dbraw/zinc/05/28/65/168052865.db2.gz JLKRQCDKFNFEIQ-MRVPVSSYSA-N 0 3 175.231 2.713 50 0 in-vitro AFAAHN COP(OC)N(C(C)C)C(C)C 2526322 168203316 /nfs/dbraw/zinc/20/33/16/168203316.db2.gz KXUMNSXPAYCKPR-UHFFFAOYSA-N 0 3 193.227 2.625 50 0 in-vitro AFAAHN COc1ccccc1[C@H](C)NC1CC1 21957407 168277512 /nfs/dbraw/zinc/27/75/12/168277512.db2.gz WRGOQOLXFHISBO-VIFPVBQESA-N 0 3 191.274 2.508 50 0 AFAAHN COc1ccccc1[C@H](N)C(C)(C)C 37467050 168277908 /nfs/dbraw/zinc/27/79/08/168277908.db2.gz PXIJCAOLUOHTES-NSHDSACASA-N 0 3 193.290 2.741 50 0 in-vitro AFAAHN COc1ccccc1[C@H]1CCCCN1 3734424 168278534 /nfs/dbraw/zinc/27/85/34/168278534.db2.gz ZZBFEVGWWXDHPT-LLVKDONJSA-N 0 3 191.274 2.510 50 0 in-vitro AFAAHN CP(C)C(C)(C)C 59044524 168290727 /nfs/dbraw/zinc/29/07/27/168290727.db2.gz ZBTYGZQHPMJJFS-UHFFFAOYSA-N 0 3 118.160 2.526 50 0 AFAAHN C[C@@H](N)c1cc2cc(F)ccc2o1 20438996 168369500 /nfs/dbraw/zinc/36/95/00/168369500.db2.gz DVYLBXVDCSGLLN-ZCFIWIBFSA-N 0 3 179.194 2.592 50 0 in-vitro AFAAHN C[C@@H](N)c1ccc(C(F)(F)F)s1 82895388 168369570 /nfs/dbraw/zinc/36/95/70/168369570.db2.gz LGPHUAZLZMPEML-SCSAIBSYSA-N 0 3 195.209 2.787 50 0 AFAAHN C[C@@H](N)c1cc2cccc(F)c2o1 37034701 168370414 /nfs/dbraw/zinc/37/04/14/168370414.db2.gz ZHXVJVZBABOKCU-ZCFIWIBFSA-N 0 3 179.194 2.592 50 0 in-vitro AFAAHN C[C@@H](N)c1cc2ccccc2s1 3705358 168370777 /nfs/dbraw/zinc/37/07/77/168370777.db2.gz OELFZKCSIUHOHM-SSDOTTSWSA-N 0 3 177.272 2.921 50 0 in-vitro AFAAHN C[C@@H](NC1CC1)c1ccc(F)c(F)c1 22148479 168378604 /nfs/dbraw/zinc/37/86/04/168378604.db2.gz TVSRSAQNSZJCFL-SSDOTTSWSA-N 0 3 197.228 2.778 50 0 AFAAHN C[C@@H](NC1CC1)c1ccccc1F 21958236 168379063 /nfs/dbraw/zinc/37/90/63/168379063.db2.gz YCUXGRSZPJVBOB-MRVPVSSYSA-N 0 3 179.238 2.639 50 0 in-vitro AFAAHN C[C@@H](NC1CC1)c1cc(F)ccc1F 22141795 168379311 /nfs/dbraw/zinc/37/93/11/168379311.db2.gz BHDGVQKAAKACFR-SSDOTTSWSA-N 0 3 197.228 2.778 50 0 AFAAHN C[C@@H](NC1CC1)c1cccc(F)c1 19275852 168380074 /nfs/dbraw/zinc/38/00/74/168380074.db2.gz UXVMDYRPNAIGLL-MRVPVSSYSA-N 0 3 179.238 2.639 50 0 AFAAHN C[C@H]1C[C@H]1c1ccc(CNC2CC2)o1 22216450 168666300 /nfs/dbraw/zinc/66/63/00/168666300.db2.gz HNYUESMNEYITJE-GZMMTYOYSA-N 0 3 191.274 2.655 50 0 in-vitro AFAAHN Cc1cc([C@H]2C=CNC=N2)c(C)s1 480764 168782850 /nfs/dbraw/zinc/78/28/50/168782850.db2.gz ONPRQZJDKZHNQE-SNVBAGLBSA-N 0 3 192.287 2.551 50 0 AFAAHN Cc1ccc([C@@H](N)C(C)(C)C)o1 43609719 168835375 /nfs/dbraw/zinc/83/53/75/168835375.db2.gz CLVKAYCRRLIBPY-SECBINFHSA-N 0 3 167.252 2.634 50 0 in-vitro AFAAHN Cc1ccc([C@H](N)C2CCCC2)o1 43609695 168841114 /nfs/dbraw/zinc/84/11/14/168841114.db2.gz JENIPKUBWPSVHM-LLVKDONJSA-N 0 3 179.263 2.778 50 0 AFAAHN Cc1oc(-c2ccccc2)cc1CN 2582871 169006830 /nfs/dbraw/zinc/00/68/30/169006830.db2.gz MXJKQVHAAWIPOH-UHFFFAOYSA-N 0 3 187.242 2.714 50 0 AFAAHN Clc1ccc(CN2CCCC2)cc1 4673511 169023767 /nfs/dbraw/zinc/02/37/67/169023767.db2.gz HKXGVIKZRKRLMV-UHFFFAOYSA-N 0 3 195.693 2.936 50 0 AFAAHN Clc1ccccc1CN1CCCC1 1577501 169024363 /nfs/dbraw/zinc/02/43/63/169024363.db2.gz XIUPKYDFTUADKF-UHFFFAOYSA-N 0 3 195.693 2.936 50 0 AFAAHN Clc1ccccc1CNC1CC1 4657626 169024514 /nfs/dbraw/zinc/02/45/14/169024514.db2.gz GCJYLAWVUWEHLW-UHFFFAOYSA-N 0 3 181.666 2.592 50 0 in-vitro AFAAHN Clc1cccc(CN2CCCC2)c1 14193453 169024786 /nfs/dbraw/zinc/02/47/86/169024786.db2.gz MPKNYPYSOQRSHH-UHFFFAOYSA-N 0 3 195.693 2.936 50 0 AFAAHN Clc1ccccc1CNCC1CC1 19884595 169025199 /nfs/dbraw/zinc/02/51/99/169025199.db2.gz CKMCUXSARFZPSC-UHFFFAOYSA-N 0 3 195.693 2.840 50 0 in-vitro AFAAHN Clc1cccc(CNC2CC2)c1 16398829 169025233 /nfs/dbraw/zinc/02/52/33/169025233.db2.gz VALINFAZSMPKJJ-UHFFFAOYSA-N 0 3 181.666 2.592 50 0 in-vitro AFAAHN FC1CCN(Cc2ccccc2)CC1 4290572 169076993 /nfs/dbraw/zinc/07/69/93/169076993.db2.gz QLVYYRFAUPEDRI-UHFFFAOYSA-N 0 3 193.265 2.621 50 0 AFAAHN Fc1ccc([C@H]2CCCCN2)c(F)c1 3734728 169083941 /nfs/dbraw/zinc/08/39/41/169083941.db2.gz APHPQUVKNCZIIP-LLVKDONJSA-N 0 3 197.228 2.779 50 0 in-vitro AFAAHN Fc1ccc([C@@H]2CCCCN2)c(F)c1 3734729 169084240 /nfs/dbraw/zinc/08/42/40/169084240.db2.gz APHPQUVKNCZIIP-NSHDSACASA-N 0 3 197.228 2.779 50 0 in-vitro AFAAHN Fc1cccc(Cl)c1[C@H]1CCCN1 19272506 169085567 /nfs/dbraw/zinc/08/55/67/169085567.db2.gz ZVFPAYZSIJRSER-SECBINFHSA-N 0 3 199.656 2.904 50 0 AFAAHN Fc1cccc(Cl)c1[C@@H]1CCCN1 19272503 169086121 /nfs/dbraw/zinc/08/61/21/169086121.db2.gz ZVFPAYZSIJRSER-VIFPVBQESA-N 0 3 199.656 2.904 50 0 AFAAHN Fc1cccc(CN2CCCCC2)c1 14193495 169086738 /nfs/dbraw/zinc/08/67/38/169086738.db2.gz QBFNLOSPRJQOCX-UHFFFAOYSA-N 0 3 193.265 2.812 50 0 AFAAHN Fc1ccccc1CNC1CCCC1 795090 169087087 /nfs/dbraw/zinc/08/70/87/169087087.db2.gz RABPPLBEHXEIKW-UHFFFAOYSA-N 0 3 193.265 2.858 50 0 in-vitro AFAAHN Fc1ccccc1CN1CCCCC1 4690414 169088482 /nfs/dbraw/zinc/08/84/82/169088482.db2.gz NGZUDBRHFKCOQN-UHFFFAOYSA-N 0 3 193.265 2.812 50 0 AFAAHN Fc1ccccc1[C@@H]1CCCCN1 2577403 169088515 /nfs/dbraw/zinc/08/85/15/169088515.db2.gz TVVQOANABUGGFL-NSHDSACASA-N 0 3 179.238 2.640 50 0 in-vitro AFAAHN Fc1ccccc1[C@H]1CCCCN1 3734626 169088947 /nfs/dbraw/zinc/08/89/47/169088947.db2.gz TVVQOANABUGGFL-LLVKDONJSA-N 0 3 179.238 2.640 50 0 in-vitro AFAAHN [NH2+]=Cc1c([O-])ccc2ccccc12 4546662 169145021 /nfs/dbraw/zinc/14/50/21/169145021.db2.gz ZNULUGOEZRSLQL-UHFFFAOYSA-N 0 3 171.199 2.543 50 0 AFAAHN NC(c1ccccc1)c1ccccc1 1561887 169168149 /nfs/dbraw/zinc/16/81/49/169168149.db2.gz MGHPNCMVUAKAIE-UHFFFAOYSA-N 0 3 183.254 2.735 50 0 in-vitro AFAAHN NC(c1cccs1)c1cccs1 35186320 169168382 /nfs/dbraw/zinc/16/83/82/169168382.db2.gz HEAOJLNXGDGSIZ-UHFFFAOYSA-N 0 3 195.312 2.858 50 0 in-vitro AFAAHN NC1c2ccccc2Oc2ccccc21 28236236 169174018 /nfs/dbraw/zinc/17/40/18/169174018.db2.gz OTTYHRLXKGOXLY-UHFFFAOYSA-N 0 3 197.237 2.840 50 0 in-vitro AFAAHN NCc1c(Cl)cc(F)cc1Cl 263625374 169218276 /nfs/dbraw/zinc/21/82/76/169218276.db2.gz ZHQGMSCWNMUUHS-UHFFFAOYSA-N 0 3 194.036 2.591 50 0 AFAAHN NCc1c(F)cc(Cl)cc1Cl 148012710 169219351 /nfs/dbraw/zinc/21/93/51/169219351.db2.gz QPZDTJTYUUNPBC-UHFFFAOYSA-N 0 3 194.036 2.591 50 0 in-vitro AFAAHN NCc1c(Cl)ccc(Cl)c1F 38529763 169219560 /nfs/dbraw/zinc/21/95/60/169219560.db2.gz CSAKSJHNYMDUQJ-UHFFFAOYSA-N 0 3 194.036 2.591 50 0 AFAAHN NCc1cc(Cl)sc1Cl 69803416 169220072 /nfs/dbraw/zinc/22/00/72/169220072.db2.gz MVXIAAYWZREIRT-UHFFFAOYSA-N 0 3 182.075 2.514 50 0 in-vitro AFAAHN NCc1cc(F)cc(Cl)c1Cl 263623508 169220093 /nfs/dbraw/zinc/22/00/93/169220093.db2.gz ICKDSBDDPUGBCW-UHFFFAOYSA-N 0 3 194.036 2.591 50 0 AFAAHN NCc1cc(F)c(Cl)cc1Cl 12359245 169220989 /nfs/dbraw/zinc/22/09/89/169220989.db2.gz SPMPPFHZFBBNHR-UHFFFAOYSA-N 0 3 194.036 2.591 50 0 AFAAHN NCc1cc(Cl)cc(Cl)c1F 75915298 169221129 /nfs/dbraw/zinc/22/11/29/169221129.db2.gz HILZDSSANACEJV-UHFFFAOYSA-N 0 3 194.036 2.591 50 0 AFAAHN NCc1cc(F)c(Cl)c(Cl)c1 263625035 169221170 /nfs/dbraw/zinc/22/11/70/169221170.db2.gz WEXCRFQCEZKRHF-UHFFFAOYSA-N 0 3 194.036 2.591 50 0 AFAAHN NCc1ccc(-c2cccs2)s1 158800 169221817 /nfs/dbraw/zinc/22/18/17/169221817.db2.gz FHYTVXBZSXZMGD-UHFFFAOYSA-N 0 3 195.312 2.935 50 0 in-vivo AFAAHN NCc1ccc(Cl)c(F)c1Cl 263622984 169221932 /nfs/dbraw/zinc/22/19/32/169221932.db2.gz CQGKUDXCYXWNGT-UHFFFAOYSA-N 0 3 194.036 2.591 50 0 AFAAHN NCc1ccc(-c2ccccc2)s1 14949861 169222290 /nfs/dbraw/zinc/22/22/90/169222290.db2.gz PKRPFYKLLXGKDE-UHFFFAOYSA-N 0 3 189.283 2.874 50 0 in-vitro AFAAHN NCc1ccc(C(F)F)cc1Cl 107267883 169222601 /nfs/dbraw/zinc/22/26/01/169222601.db2.gz WWQBJFZFKUJZOM-UHFFFAOYSA-N 0 3 191.608 2.736 50 0 AFAAHN NCc1ccccc1Oc1ccccc1 12370410 169224112 /nfs/dbraw/zinc/22/41/12/169224112.db2.gz WXCFCNCGPYJALB-UHFFFAOYSA-N 0 3 199.253 2.938 50 0 in-vitro AFAAHN NCc1coc2c(Cl)cccc12 82874603 169226900 /nfs/dbraw/zinc/22/69/00/169226900.db2.gz WIYRCULWKXTYAQ-UHFFFAOYSA-N 0 3 181.622 2.545 50 0 AFAAHN NCc1sccc1-c1ccccc1 338816 169233227 /nfs/dbraw/zinc/23/32/27/169233227.db2.gz QRWDRTOPGKMDME-UHFFFAOYSA-N 0 3 189.283 2.874 50 0 AFAAHN N[C@@H](Cc1ccccc1)c1ccco1 11601911 169247674 /nfs/dbraw/zinc/24/76/74/169247674.db2.gz OFRPSIPXXNUCPX-NSHDSACASA-N 0 3 187.242 2.522 50 0 AFAAHN N[C@@H](c1ccccc1)c1cccs1 4206338 169249579 /nfs/dbraw/zinc/24/95/79/169249579.db2.gz MUAFFFYJFXPGHN-NSHDSACASA-N 0 3 189.283 2.796 50 0 in-vitro AFAAHN N[C@@H](c1cc2ccccc2o1)C1CC1 62152051 169250025 /nfs/dbraw/zinc/25/00/25/169250025.db2.gz TYOXHAPCASBZJK-GFCCVEGCSA-N 0 3 187.242 2.843 50 0 in-vitro AFAAHN N[C@@H]1CCCOc2c(Cl)cccc21 36926611 169251576 /nfs/dbraw/zinc/25/15/76/169251576.db2.gz DYZOLKINGZEDSH-SECBINFHSA-N 0 3 197.665 2.512 50 0 in-vitro AFAAHN N[C@@H]1CCCOc2cc(Cl)ccc21 5844490 169252241 /nfs/dbraw/zinc/25/22/41/169252241.db2.gz AJOUGIAPSIVVMD-SECBINFHSA-N 0 3 197.665 2.512 50 0 AFAAHN N[C@H](Cc1ccccc1)c1ccco1 11601914 169268145 /nfs/dbraw/zinc/26/81/45/169268145.db2.gz OFRPSIPXXNUCPX-LLVKDONJSA-N 0 3 187.242 2.522 50 0 AFAAHN N[C@H](c1cc2ccccc2o1)C1CC1 62152052 169270130 /nfs/dbraw/zinc/27/01/30/169270130.db2.gz TYOXHAPCASBZJK-LBPRGKRZSA-N 0 3 187.242 2.843 50 0 in-vitro AFAAHN N[C@H](c1ccccc1)c1cccs1 1580212 169270190 /nfs/dbraw/zinc/27/01/90/169270190.db2.gz MUAFFFYJFXPGHN-LLVKDONJSA-N 0 3 189.283 2.796 50 0 in-vitro AFAAHN N[C@H]1CCCOc2cc(Cl)ccc21 2008059 169273032 /nfs/dbraw/zinc/27/30/32/169273032.db2.gz AJOUGIAPSIVVMD-VIFPVBQESA-N 0 3 197.665 2.512 50 0 AFAAHN N[C@H]1CCCOc2c(Cl)cccc21 36926610 169273942 /nfs/dbraw/zinc/27/39/42/169273942.db2.gz DYZOLKINGZEDSH-VIFPVBQESA-N 0 3 197.665 2.512 50 0 in-vitro AFAAHN Nc1c2c(nc3ccccc13)CCCC2 19014866 169282640 /nfs/dbraw/zinc/28/26/40/169282640.db2.gz YLJREFDVOIBQDA-UHFFFAOYSA-N 0 3 198.269 2.696 50 0 world AFAAHN NCc1c(F)ccc(Cl)c1Cl 12359211 169218256 /nfs/dbraw/zinc/21/82/56/169218256.db2.gz DQKOSZMSZGNUDK-UHFFFAOYSA-N 0 3 194.036 2.591 50 0 AFAAHN Cc1ccccc1C1=CCN(C)CC1 2516059 171006352 /nfs/dbraw/zinc/00/63/52/171006352.db2.gz BORHNVHYIYTKKC-UHFFFAOYSA-N 0 3 187.286 2.714 50 0 in-vitro AFAAHN COc1ccccc1[C@@H]1CCCCN1 2577421 171008298 /nfs/dbraw/zinc/00/82/98/171008298.db2.gz ZZBFEVGWWXDHPT-NSHDSACASA-N 0 3 191.274 2.510 50 0 in-vitro AFAAHN CC(C)(C)Sc1cnccc1N 4352662 171013328 /nfs/dbraw/zinc/01/33/28/171013328.db2.gz QRDUGPXMIHNZDN-UHFFFAOYSA-N 0 3 182.292 2.554 50 0 AFAAHN Fc1ccc(CN2CCCCC2)cc1 6472183 171020314 /nfs/dbraw/zinc/02/03/14/171020314.db2.gz NRXXCFFOTIFBGX-UHFFFAOYSA-N 0 3 193.265 2.812 50 0 AFAAHN CCCCCCNCc1ccco1 7261092 171021626 /nfs/dbraw/zinc/02/16/26/171021626.db2.gz VCBILSHADLJGHC-UHFFFAOYSA-N 0 3 181.279 2.950 50 0 AFAAHN CC(C)(C)[C@@H](N)c1cccs1 19841932 171035654 /nfs/dbraw/zinc/03/56/54/171035654.db2.gz VIDGALYHKGLIBL-QMMMGPOBSA-N 0 3 169.293 2.794 50 0 AFAAHN COc1ccccc1[C@@H](C)NC1CC1 21957403 171041296 /nfs/dbraw/zinc/04/12/96/171041296.db2.gz WRGOQOLXFHISBO-SECBINFHSA-N 0 3 191.274 2.508 50 0 AFAAHN c1csc(CN2CCCCC2)c1 34211432 171053925 /nfs/dbraw/zinc/05/39/25/171053925.db2.gz YGOLMAQXUDSRHV-UHFFFAOYSA-N 0 3 181.304 2.734 50 0 AFAAHN COc1ccccc1[C@@H](N)C(C)(C)C 37467048 171064758 /nfs/dbraw/zinc/06/47/58/171064758.db2.gz PXIJCAOLUOHTES-LLVKDONJSA-N 0 3 193.290 2.741 50 0 in-vitro AFAAHN Cc1ccccc1C1=NCCC1 71773022 171108667 /nfs/dbraw/zinc/10/86/67/171108667.db2.gz LUAKRUZAKPPSEK-UHFFFAOYSA-N 0 3 159.232 2.578 50 0 AFAAHN c1ccc(CN2CC3(CCC3)C2)cc1 91692865 171135274 /nfs/dbraw/zinc/13/52/74/171135274.db2.gz WCIHJDHZGRPNOX-UHFFFAOYSA-N 0 3 187.286 2.673 50 0 AFAAHN c1ccc2c(C3=NCCC3)c[nH]c2c1 71774138 351613001 /nfs/dbraw/zinc/61/30/01/351613001.db2.gz ICXIKIRWHSQZHS-UHFFFAOYSA-N 0 3 184.242 2.751 50 0 AFAAHN NC1(c2c(F)cccc2F)CCCC1 69758912 325605464 /nfs/dbraw/zinc/60/54/64/325605464.db2.gz JFNVWVMNPXIAPR-UHFFFAOYSA-N 0 3 197.228 2.693 50 0 AFAAHN NCc1c(Cl)oc2ccccc12 134888024 325623176 /nfs/dbraw/zinc/62/31/76/325623176.db2.gz CKJWWOSAKXXQQW-UHFFFAOYSA-N 0 3 181.622 2.545 50 0 AFAAHN Cc1[nH]c2ccccc2c1CN(C)C 394962 342937543 /nfs/dbraw/zinc/93/75/43/342937543.db2.gz AJNMXMZCRHTBEH-UHFFFAOYSA-N 0 3 188.274 2.538 50 0 in-vitro AFAAHN Cc1cc([C@@H]2C=CNC=N2)c(C)s1 480765 342939592 /nfs/dbraw/zinc/93/95/92/342939592.db2.gz ONPRQZJDKZHNQE-JTQLQIEISA-N 0 3 192.287 2.551 50 0 AFAAHN CNC(c1ccccc1)c1ccccc1 1667113 342955553 /nfs/dbraw/zinc/95/55/53/342955553.db2.gz SHDMMLFAFLZUEV-UHFFFAOYSA-N 0 3 197.281 2.995 50 0 AFAAHN CCC(CC)NCc1ccco1 2554107 342976145 /nfs/dbraw/zinc/97/61/45/342976145.db2.gz CWZOTAKYXOZWBU-UHFFFAOYSA-N 0 3 167.252 2.558 50 0 AFAAHN Cc1ccc2c(CN(C)C)c[nH]c2c1 2572404 342977940 /nfs/dbraw/zinc/97/79/40/342977940.db2.gz GXMYBIFUWSMMKX-UHFFFAOYSA-N 0 3 188.274 2.538 50 0 in-vitro AFAAHN C[C@@H](c1ccc(F)cc1)N1CCCC1 3389698 342982246 /nfs/dbraw/zinc/98/22/46/342982246.db2.gz SDTXBSWCEXDMHT-JTQLQIEISA-N 0 3 193.265 2.983 50 0 AFAAHN C[C@H](c1ccc(F)cc1)N1CCCC1 3389703 342982370 /nfs/dbraw/zinc/98/23/70/342982370.db2.gz SDTXBSWCEXDMHT-SNVBAGLBSA-N 0 3 193.265 2.983 50 0 AFAAHN C[C@H](N)c1cc2ccccc2s1 3705357 342983796 /nfs/dbraw/zinc/98/37/96/342983796.db2.gz OELFZKCSIUHOHM-ZETCQYMHSA-N 0 3 177.272 2.921 50 0 in-vitro AFAAHN C1=CN2CC[C@H]1[C@H](c1ccccc1)C2 4101141 342987511 /nfs/dbraw/zinc/98/75/11/342987511.db2.gz XXXSCUCFBYKATL-STQMWFEESA-N 0 3 185.270 2.619 50 0 AFAAHN CCC1C=C(C=N)C(=S)S1 4947715 342997068 /nfs/dbraw/zinc/99/70/68/342997068.db2.gz DOTOOLOVJDDGRL-UHFFFAOYSA-N 0 3 171.290 2.597 50 0 AFAAHN CCc1nc2ccccc2c(N)c1C 4964294 342997375 /nfs/dbraw/zinc/99/73/75/342997375.db2.gz SSFBPJZCBDRHJF-UHFFFAOYSA-N 0 3 186.258 2.688 50 0 AFAAHN CCCCNCc1ccccc1F 5973593 343010715 /nfs/dbraw/zinc/01/07/15/343010715.db2.gz WSMSXSDYRRSIRN-UHFFFAOYSA-N 0 3 181.254 2.715 50 0 in-vitro AFAAHN CCCNCc1ccccc1Cl 7262411 343017261 /nfs/dbraw/zinc/01/72/61/343017261.db2.gz CAGPPHJSMNPKJQ-UHFFFAOYSA-N 0 3 183.682 2.840 50 0 in-vitro AFAAHN CCCCCNCc1ccco1 7261358 343017291 /nfs/dbraw/zinc/01/72/91/343017291.db2.gz QLQNAPGOFSHZMR-UHFFFAOYSA-N 0 3 167.252 2.559 50 0 AFAAHN CC[C@H](C)NCc1ccccc1F 8326789 343018329 /nfs/dbraw/zinc/01/83/29/343018329.db2.gz YMNDDCDZEXRZEW-VIFPVBQESA-N 0 3 181.254 2.714 50 0 in-vitro AFAAHN Cc1ccc2c(c1)[C@@H](N)CC(C)(C)O2 11848951 343025429 /nfs/dbraw/zinc/02/54/29/343025429.db2.gz DXZVRFYHBJOICQ-JTQLQIEISA-N 0 3 191.274 2.556 50 0 in-vitro AFAAHN Cc1ccc2c(c1)[C@H](N)CC(C)(C)O2 11848950 343025549 /nfs/dbraw/zinc/02/55/49/343025549.db2.gz DXZVRFYHBJOICQ-SNVBAGLBSA-N 0 3 191.274 2.556 50 0 in-vitro AFAAHN Cc1ccc2c(c1)OC(C)(C)C[C@H]2N 11848949 343025679 /nfs/dbraw/zinc/02/56/79/343025679.db2.gz BKAPEEZAPOLFQE-SNVBAGLBSA-N 0 3 191.274 2.556 50 0 in-vitro AFAAHN Cc1ccc2c(c1)OC(C)(C)C[C@@H]2N 11848948 343025765 /nfs/dbraw/zinc/02/57/65/343025765.db2.gz BKAPEEZAPOLFQE-JTQLQIEISA-N 0 3 191.274 2.556 50 0 in-vitro AFAAHN CC1CCC(NCc2ccco2)CC1 12410107 343030826 /nfs/dbraw/zinc/03/08/26/343030826.db2.gz VVZFFBUMEYIHPW-UHFFFAOYSA-N 0 3 193.290 2.948 50 0 AFAAHN CC1=NCCc2c1[nH]c1ccccc21 13130932 343032993 /nfs/dbraw/zinc/03/29/93/343032993.db2.gz CWOYLIJQLSNRRN-UHFFFAOYSA-N 0 3 184.242 2.533 50 0 endogenous,in-man AFAAHN CCC(C)(C)NCc1ccco1 13718268 343036875 /nfs/dbraw/zinc/03/68/75/343036875.db2.gz LWDDSVHDLRGMAY-UHFFFAOYSA-N 0 3 167.252 2.558 50 0 AFAAHN Cc1c(Cl)ccc2cc(CN)[nH]c12 16941565 343045062 /nfs/dbraw/zinc/04/50/62/343045062.db2.gz HECWFEVSLMFIBR-UHFFFAOYSA-N 0 3 194.665 2.588 50 0 in-vitro AFAAHN Cc1cc(C)c2nc(C)cc(N)c2c1 19092878 343050861 /nfs/dbraw/zinc/05/08/61/343050861.db2.gz SLSWQXZTEPDTDH-UHFFFAOYSA-N 0 3 186.258 2.742 50 0 in-vitro AFAAHN C[C@H](NC1CC1)c1cccc(F)c1 19275854 343052398 /nfs/dbraw/zinc/05/23/98/343052398.db2.gz UXVMDYRPNAIGLL-QMMMGPOBSA-N 0 3 179.238 2.639 50 0 AFAAHN CCCN[C@@H](C)c1ccc(C)o1 19435072 343055094 /nfs/dbraw/zinc/05/50/94/343055094.db2.gz KECJRBDMKCEXRA-VIFPVBQESA-N 0 3 167.252 2.649 50 0 AFAAHN CC[C@@H](N)c1ccc(Cl)s1 19737256 343059972 /nfs/dbraw/zinc/05/99/72/343059972.db2.gz CQHFAMGIJTYXRN-RXMQYKEDSA-N 0 3 175.684 2.811 50 0 in-vitro AFAAHN CC[C@H](N)c1ccc(Cl)s1 19737257 343060044 /nfs/dbraw/zinc/06/00/44/343060044.db2.gz CQHFAMGIJTYXRN-YFKPBYRVSA-N 0 3 175.684 2.811 50 0 in-vitro AFAAHN CCC(C)(C)NCc1ccc(C)o1 19879761 343062934 /nfs/dbraw/zinc/06/29/34/343062934.db2.gz HPZUUIOBKHXXNX-UHFFFAOYSA-N 0 3 181.279 2.866 50 0 AFAAHN CC(C)N[C@H](C)c1ccccc1F 19880576 343062995 /nfs/dbraw/zinc/06/29/95/343062995.db2.gz DNJBOLBZSIJZOU-SECBINFHSA-N 0 3 181.254 2.885 50 0 AFAAHN CC(C)N[C@@H](C)c1ccccc1F 19880574 343063032 /nfs/dbraw/zinc/06/30/32/343063032.db2.gz DNJBOLBZSIJZOU-VIFPVBQESA-N 0 3 181.254 2.885 50 0 AFAAHN Cc1ccc([C@H](C)NCC(C)C)o1 19883090 343063203 /nfs/dbraw/zinc/06/32/03/343063203.db2.gz NBPJMJFCLDMHNN-JTQLQIEISA-N 0 3 181.279 2.895 50 0 AFAAHN Cc1ccc([C@@H](C)NCC(C)C)o1 19883091 343063380 /nfs/dbraw/zinc/06/33/80/343063380.db2.gz NBPJMJFCLDMHNN-SNVBAGLBSA-N 0 3 181.279 2.895 50 0 AFAAHN CC[C@H](C)NCc1ccc(F)cc1F 19881847 343063388 /nfs/dbraw/zinc/06/33/88/343063388.db2.gz IGOSZLFAANMAOG-QMMMGPOBSA-N 0 3 199.244 2.853 50 0 AFAAHN CCCCCNCc1ccc(C)o1 19901264 343063817 /nfs/dbraw/zinc/06/38/17/343063817.db2.gz IVWYZLPEFDSHAX-UHFFFAOYSA-N 0 3 181.279 2.868 50 0 AFAAHN CCC(CC)NCc1ccc(C)o1 19883784 343063828 /nfs/dbraw/zinc/06/38/28/343063828.db2.gz CTFKWROUTDOPGL-UHFFFAOYSA-N 0 3 181.279 2.866 50 0 AFAAHN Cc1ccc(CNCCC(C)C)o1 19911866 343064146 /nfs/dbraw/zinc/06/41/46/343064146.db2.gz BBENHMPZFVAOIJ-UHFFFAOYSA-N 0 3 181.279 2.724 50 0 AFAAHN CCCCNCc1c(F)cccc1F 19906919 343064158 /nfs/dbraw/zinc/06/41/58/343064158.db2.gz JPFAWXZRKKENMB-UHFFFAOYSA-N 0 3 199.244 2.855 50 0 AFAAHN CC[C@H](C)[C@@H](C)NCc1ccco1 20084075 343067335 /nfs/dbraw/zinc/06/73/35/343067335.db2.gz XQEGZTXLSXXLCF-VHSXEESVSA-N 0 3 181.279 2.804 50 0 AFAAHN CC[C@H](C)[C@H](C)NCc1ccco1 20084081 343067346 /nfs/dbraw/zinc/06/73/46/343067346.db2.gz XQEGZTXLSXXLCF-UWVGGRQHSA-N 0 3 181.279 2.804 50 0 AFAAHN Cc1ccc(CN[C@@H](C)C(C)C)o1 20306232 343071603 /nfs/dbraw/zinc/07/16/03/343071603.db2.gz JJERUQCXCYOHIK-JTQLQIEISA-N 0 3 181.279 2.722 50 0 AFAAHN Cc1ccc(CN[C@H](C)C(C)C)o1 20306230 343071780 /nfs/dbraw/zinc/07/17/80/343071780.db2.gz JJERUQCXCYOHIK-SNVBAGLBSA-N 0 3 181.279 2.722 50 0 AFAAHN C[C@H](N)c1cc2cc(F)ccc2o1 20439001 343073457 /nfs/dbraw/zinc/07/34/57/343073457.db2.gz DVYLBXVDCSGLLN-LURJTMIESA-N 0 3 179.194 2.592 50 0 in-vitro AFAAHN Cc1c([C@H](C)N)oc2ccccc12 21950001 343076117 /nfs/dbraw/zinc/07/61/17/343076117.db2.gz RPFUXVGRERMSGL-QMMMGPOBSA-N 0 3 175.231 2.761 50 0 in-vitro AFAAHN C[C@H](NC1CC1)c1ccccc1F 21958239 343076433 /nfs/dbraw/zinc/07/64/33/343076433.db2.gz YCUXGRSZPJVBOB-QMMMGPOBSA-N 0 3 179.238 2.639 50 0 in-vitro AFAAHN CC1=CCN(Cc2ccccc2)CC1 21987922 343077198 /nfs/dbraw/zinc/07/71/98/343077198.db2.gz MKIZSVUTUWPHMD-UHFFFAOYSA-N 0 3 187.286 2.839 50 0 in-vitro AFAAHN CNC1c2ccccc2-c2ccccc21 22143540 343079100 /nfs/dbraw/zinc/07/91/00/343079100.db2.gz VMSWKZSHYGFUPI-UHFFFAOYSA-N 0 3 195.265 2.976 50 0 in-vitro AFAAHN C[C@H](NC1CC1)c1cc(F)ccc1F 22141798 343079109 /nfs/dbraw/zinc/07/91/09/343079109.db2.gz BHDGVQKAAKACFR-ZETCQYMHSA-N 0 3 197.228 2.778 50 0 AFAAHN CCC(CC)CNCc1ccco1 22148936 343079762 /nfs/dbraw/zinc/07/97/62/343079762.db2.gz FHMZQJKUXYIZGT-UHFFFAOYSA-N 0 3 181.279 2.805 50 0 AFAAHN C[C@H]1C[C@@H]1c1ccc(CNC2CC2)o1 22216445 343080592 /nfs/dbraw/zinc/08/05/92/343080592.db2.gz HNYUESMNEYITJE-KWQFWETISA-N 0 3 191.274 2.655 50 0 in-vitro AFAAHN Cc1cc(N)c2ccc(Cl)cc2n1 32099427 343097906 /nfs/dbraw/zinc/09/79/06/343097906.db2.gz YYUQXDHWGQINPE-UHFFFAOYSA-N 0 3 192.649 2.779 50 0 in-vitro AFAAHN Cc1cccc(-c2cnccc2N)c1C 32517890 343102736 /nfs/dbraw/zinc/10/27/36/343102736.db2.gz BPUQOJNSIAPWFL-UHFFFAOYSA-N 0 3 198.269 2.948 50 0 AFAAHN CC1(C)CN(Cc2ccccc2)C1 34078727 343109831 /nfs/dbraw/zinc/10/98/31/343109831.db2.gz WPDLZIHBUNVNLF-UHFFFAOYSA-N 0 3 175.275 2.528 50 0 in-vitro AFAAHN Cc1ccc([C@H](N)C(C)(C)C)o1 35079549 343127544 /nfs/dbraw/zinc/12/75/44/343127544.db2.gz CLVKAYCRRLIBPY-VIFPVBQESA-N 0 3 167.252 2.634 50 0 in-vitro AFAAHN CCCCNCc1cccc(F)c1F 35054689 343127700 /nfs/dbraw/zinc/12/77/00/343127700.db2.gz VWLPFZGOWWATOE-UHFFFAOYSA-N 0 3 199.244 2.855 50 0 AFAAHN CC[C@H](C)NCc1cccc(F)c1F 35223350 343130309 /nfs/dbraw/zinc/13/03/09/343130309.db2.gz WCELYCHPRKZUSM-QMMMGPOBSA-N 0 3 199.244 2.853 50 0 AFAAHN Cc1c([C@H](C)N)oc2ccc(F)cc12 36928746 343154949 /nfs/dbraw/zinc/15/49/49/343154949.db2.gz GMYNJYUMIFYTFP-ZETCQYMHSA-N 0 3 193.221 2.900 50 0 in-vitro AFAAHN CC(C)c1ccc2c(c1)[C@H](N)CCO2 36928657 343155040 /nfs/dbraw/zinc/15/50/40/343155040.db2.gz PSDNIJBKFHYFOY-LLVKDONJSA-N 0 3 191.274 2.592 50 0 AFAAHN CC(C)c1ccc2c(c1)[C@@H](N)CCO2 36928658 343155073 /nfs/dbraw/zinc/15/50/73/343155073.db2.gz PSDNIJBKFHYFOY-NSHDSACASA-N 0 3 191.274 2.592 50 0 AFAAHN CC[C@H](C)NCc1cc(F)ccc1F 37228232 343163080 /nfs/dbraw/zinc/16/30/80/343163080.db2.gz KTVQCUMBQVUNQR-QMMMGPOBSA-N 0 3 199.244 2.853 50 0 AFAAHN CCCCNCc1cc(F)ccc1F 37228291 343163202 /nfs/dbraw/zinc/16/32/02/343163202.db2.gz PHSUWSHNAVXCPF-UHFFFAOYSA-N 0 3 199.244 2.855 50 0 AFAAHN FC[C@@H]1CCCN1Cc1ccccc1 38350662 343187917 /nfs/dbraw/zinc/18/79/17/343187917.db2.gz ABOUERVZECNFBI-LBPRGKRZSA-N 0 3 193.265 2.621 50 0 AFAAHN CC[C@@H](N)c1cc(C(C)C)co1 39104163 343198815 /nfs/dbraw/zinc/19/88/15/343198815.db2.gz CAGPLKLKQLSVKI-SECBINFHSA-N 0 3 167.252 2.813 50 0 in-vitro AFAAHN C[C@H]1CNCc2c(Cl)cccc21 39255909 343208635 /nfs/dbraw/zinc/20/86/35/343208635.db2.gz KMFQOPFKQGEQNM-ZETCQYMHSA-N 0 3 181.666 2.547 50 0 AFAAHN CC1Oc2ccc(C(C)C)cc2C1=O 43633178 343257378 /nfs/dbraw/zinc/25/73/78/343257378.db2.gz OLUVTZRYCADIKY-QMMMGPOBSA-N 0 3 190.242 2.774 50 0 AFAAHN C[C@H]1NCCc2ccc(Cl)cc21 50682649 343285878 /nfs/dbraw/zinc/28/58/78/343285878.db2.gz GHIIYGFXXDYEKQ-SSDOTTSWSA-N 0 3 181.666 2.547 50 0 AFAAHN CC[C@H](C)Oc1cc(C)ccc1CN 51581226 343290017 /nfs/dbraw/zinc/29/00/17/343290017.db2.gz HWAGRBFAABXCQC-JTQLQIEISA-N 0 3 193.290 2.631 50 0 in-vitro AFAAHN Cc1ccc(CN)c(OC(C)(C)C)c1 51580855 343290238 /nfs/dbraw/zinc/29/02/38/343290238.db2.gz LJEDHLNIAXJDJD-UHFFFAOYSA-N 0 3 193.290 2.631 50 0 in-vitro AFAAHN CCc1ccc([C@@H](N)C(C)(C)C)o1 51726676 343292113 /nfs/dbraw/zinc/29/21/13/343292113.db2.gz AZMLQBSONUOIRS-SNVBAGLBSA-N 0 3 181.279 2.888 50 0 in-vitro AFAAHN CCc1ccc([C@H](N)C(C)(C)C)o1 51726674 343292299 /nfs/dbraw/zinc/29/22/99/343292299.db2.gz AZMLQBSONUOIRS-JTQLQIEISA-N 0 3 181.279 2.888 50 0 in-vitro AFAAHN Cc1nc([C@H]2CCCCN2)sc1C 52125995 343300439 /nfs/dbraw/zinc/30/04/39/343300439.db2.gz UWAHVFOYFULUJX-SECBINFHSA-N 0 3 196.319 2.575 50 0 AFAAHN CC1(C)CNCc2cccc(Cl)c21 57489814 343337768 /nfs/dbraw/zinc/33/77/68/343337768.db2.gz IKYVCXNUDIRVOS-UHFFFAOYSA-N 0 3 195.693 2.721 50 0 AFAAHN FC[C@H]1CCCN1Cc1ccccc1 59555307 343345735 /nfs/dbraw/zinc/34/57/35/343345735.db2.gz ABOUERVZECNFBI-GFCCVEGCSA-N 0 3 193.265 2.621 50 0 AFAAHN CCc1ccc([C@@H]2CCCCN2)o1 68575320 343411199 /nfs/dbraw/zinc/41/11/99/343411199.db2.gz PSUGMXOQESWPEZ-JTQLQIEISA-N 0 3 179.263 2.657 50 0 in-vitro AFAAHN CCc1ccc([C@H]2CCCCN2)o1 68575321 343411446 /nfs/dbraw/zinc/41/14/46/343411446.db2.gz PSUGMXOQESWPEZ-SNVBAGLBSA-N 0 3 179.263 2.657 50 0 in-vitro AFAAHN Cc1ccc([C@H]2CCCCCN2)o1 68576074 343411892 /nfs/dbraw/zinc/41/18/92/343411892.db2.gz QGDVTEBOBGTUQK-SNVBAGLBSA-N 0 3 179.263 2.793 50 0 in-vitro AFAAHN CCc1ccc([C@@H]2C[C@@H](C)CCN2)o1 71790821 343558697 /nfs/dbraw/zinc/55/86/97/343558697.db2.gz TVXUKQIKMWSFQP-ONGXEEELSA-N 0 3 193.290 2.903 50 0 in-vitro AFAAHN Cc1ccc([C@H]2C[C@@H](C)CCN2)o1 71790809 343558724 /nfs/dbraw/zinc/55/87/24/343558724.db2.gz VSCIJPMQUFXFGX-WCBMZHEXSA-N 0 3 179.263 2.649 50 0 in-vitro AFAAHN Cc1ccc([C@@H]2C[C@@H](C)CCN2)o1 71790808 343558746 /nfs/dbraw/zinc/55/87/46/343558746.db2.gz VSCIJPMQUFXFGX-WPRPVWTQSA-N 0 3 179.263 2.649 50 0 in-vitro AFAAHN Cc1ccc([C@H]2C[C@H](C)CCN2)o1 71790807 343558847 /nfs/dbraw/zinc/55/88/47/343558847.db2.gz VSCIJPMQUFXFGX-PSASIEDQSA-N 0 3 179.263 2.649 50 0 in-vitro AFAAHN CCc1ccc([C@H]2C[C@@H](C)CCN2)o1 71790822 343558885 /nfs/dbraw/zinc/55/88/85/343558885.db2.gz TVXUKQIKMWSFQP-GXSJLCMTSA-N 0 3 193.290 2.903 50 0 in-vitro AFAAHN CCc1ccc([C@H]2C[C@H](C)CCN2)o1 71790820 343558985 /nfs/dbraw/zinc/55/89/85/343558985.db2.gz TVXUKQIKMWSFQP-MWLCHTKSSA-N 0 3 193.290 2.903 50 0 in-vitro AFAAHN Cc1ccc([C@@H]2C[C@H](C)CCN2)o1 71790806 343558994 /nfs/dbraw/zinc/55/89/94/343558994.db2.gz VSCIJPMQUFXFGX-SCZZXKLOSA-N 0 3 179.263 2.649 50 0 in-vitro AFAAHN CCc1ccc([C@@H]2C[C@H](C)CCN2)o1 71790819 343559048 /nfs/dbraw/zinc/55/90/48/343559048.db2.gz TVXUKQIKMWSFQP-KOLCDFICSA-N 0 3 193.290 2.903 50 0 in-vitro AFAAHN CC1(C)CCc2sc(CN)cc2C1 72312142 343568897 /nfs/dbraw/zinc/56/88/97/343568897.db2.gz QFTHGGBSIUUZJT-UHFFFAOYSA-N 0 3 195.331 2.722 50 0 in-vitro AFAAHN CCCN(CCC)c1ccncc1 82237596 343596511 /nfs/dbraw/zinc/59/65/11/343596511.db2.gz QERPFDRCBSOYMF-UHFFFAOYSA-N 0 3 178.279 2.708 50 0 AFAAHN Cc1cccc([C@@H](N)CCC(C)C)n1 82451515 343604272 /nfs/dbraw/zinc/60/42/72/343604272.db2.gz AWVGQVJKGSXLSA-NSHDSACASA-N 0 3 192.306 2.826 50 0 AFAAHN CC(C)Oc1cc(Cl)ccc1CN 82638662 343608862 /nfs/dbraw/zinc/60/88/62/343608862.db2.gz CNBWVYYYBNGYHT-UHFFFAOYSA-N 0 3 199.681 2.586 50 0 AFAAHN CC[C@H]1NCCc2cc(F)c(F)cc21 83621496 343621975 /nfs/dbraw/zinc/62/19/75/343621975.db2.gz JOZKZLOAWZMSPD-LLVKDONJSA-N 0 3 197.228 2.562 50 0 AFAAHN CC(C)N(C)Cc1cc(Cl)ccn1 86129434 343649927 /nfs/dbraw/zinc/64/99/27/343649927.db2.gz MBOIUJRHHRJIRQ-UHFFFAOYSA-N 0 3 198.697 2.575 50 0 in-vitro AFAAHN CC1Oc2ccc(C(C)C)cc2C1=O 105738294 343737062 /nfs/dbraw/zinc/73/70/62/343737062.db2.gz OLUVTZRYCADIKY-MRVPVSSYSA-N 0 3 190.242 2.774 50 0 AFAAHN c1ccc2c(N3CCCC3)ccnc2c1 139157825 343993258 /nfs/dbraw/zinc/99/32/58/343993258.db2.gz KMHBJKGSMYLCDP-UHFFFAOYSA-N 0 3 198.269 2.835 50 0 AFAAHN NCc1cc(Cl)c(Cl)s1 140009615 343997447 /nfs/dbraw/zinc/99/74/47/343997447.db2.gz FNOSDPLGPQNSMH-UHFFFAOYSA-N 0 3 182.075 2.514 50 0 AFAAHN NCc1coc2cccc(Cl)c12 238573148 344813877 /nfs/dbraw/zinc/81/38/77/344813877.db2.gz RXDQQHHKRLLOKC-UHFFFAOYSA-N 0 3 181.622 2.545 50 0 AFAAHN Cc1cc(Cl)cc(CN)c1Cl 247937894 344827111 /nfs/dbraw/zinc/82/71/11/344827111.db2.gz SZDWBXFSPLYJMN-UHFFFAOYSA-N 0 3 190.073 2.761 50 0 AFAAHN CCOc1cc(Cl)ccc1[C@@H](C)N 601014838 346919235 /nfs/dbraw/zinc/91/92/35/346919235.db2.gz ZAVBWPZQNFKXIK-SSDOTTSWSA-N 0 3 199.681 2.758 50 0 AFAAHN CCOc1cc(Cl)ccc1[C@H](C)N 601014839 346919525 /nfs/dbraw/zinc/91/95/25/346919525.db2.gz ZAVBWPZQNFKXIK-ZETCQYMHSA-N 0 3 199.681 2.758 50 0 AFAAHN c1ccc(CNc2ccncc2)cc1 265744 351274562 /nfs/dbraw/zinc/27/45/62/351274562.db2.gz LCUREJHJUJCKQS-UHFFFAOYSA-N 0 3 184.242 2.694 50 0 in-vitro AFAAHN c1coc(CNC2CCCCC2)c1 316926 351275455 /nfs/dbraw/zinc/27/54/55/351275455.db2.gz JHGGKHHNNMLMKP-UHFFFAOYSA-N 0 3 179.263 2.702 50 0 in-vitro AFAAHN c1ccc(CNCc2ccccc2)cc1 1504123 351286172 /nfs/dbraw/zinc/28/61/72/351286172.db2.gz BWLUMTFWVZZZND-UHFFFAOYSA-N 0 3 197.281 2.976 50 0 AFAAHN c1ccc2c(c1)CNCc1ccccc1-2 1727821 351298765 /nfs/dbraw/zinc/29/87/65/351298765.db2.gz FHYFQRCUSZETDW-UHFFFAOYSA-N 0 3 195.265 2.957 50 0 in-vitro AFAAHN CCP(CC)CC 1846538 351300386 /nfs/dbraw/zinc/30/03/86/351300386.db2.gz RXJKFRMDXUJTEX-UHFFFAOYSA-N 0 3 118.160 2.528 50 0 in-vitro AFAAHN C1=CN2CC[C@H]1[C@@H](c1ccccc1)C2 4101142 351324646 /nfs/dbraw/zinc/32/46/46/351324646.db2.gz XXXSCUCFBYKATL-QWHCGFSZSA-N 0 3 185.270 2.619 50 0 AFAAHN c1cc(NC2CCCCC2)ccn1 4763893 351333675 /nfs/dbraw/zinc/33/36/75/351333675.db2.gz WDRQQCOWXCWKGZ-UHFFFAOYSA-N 0 3 176.263 2.826 50 0 AFAAHN c1coc(CNCC2CCCCC2)c1 6675785 351353867 /nfs/dbraw/zinc/35/38/67/351353867.db2.gz MDRQFFRRMDAGLN-UHFFFAOYSA-N 0 3 193.290 2.950 50 0 AFAAHN CC[C@@H](C)NCc1ccccc1F 8326038 351356302 /nfs/dbraw/zinc/35/63/02/351356302.db2.gz YMNDDCDZEXRZEW-SECBINFHSA-N 0 3 181.254 2.714 50 0 in-vitro AFAAHN CCOc1ccccc1CNC(C)C 10435913 351359914 /nfs/dbraw/zinc/35/99/14/351359914.db2.gz IZBZDCFTPIRHFD-UHFFFAOYSA-N 0 3 193.290 2.583 50 0 AFAAHN CC(C)CCNCc1ccccc1F 13718214 351371464 /nfs/dbraw/zinc/37/14/64/351371464.db2.gz BKVHAUSSZROIGQ-UHFFFAOYSA-N 0 3 195.281 2.961 50 0 AFAAHN CC(C)CNCc1c(F)cccc1F 19882935 351396587 /nfs/dbraw/zinc/39/65/87/351396587.db2.gz HHNGHXQAUUSJIE-UHFFFAOYSA-N 0 3 199.244 2.710 50 0 AFAAHN CC[C@@H](C)NCc1ccc(F)cc1F 19881845 351396743 /nfs/dbraw/zinc/39/67/43/351396743.db2.gz IGOSZLFAANMAOG-MRVPVSSYSA-N 0 3 199.244 2.853 50 0 AFAAHN CC(C)CNCc1ccc(F)cc1F 19882925 351397129 /nfs/dbraw/zinc/39/71/29/351397129.db2.gz JIOQVVXVCFAYOS-UHFFFAOYSA-N 0 3 199.244 2.710 50 0 AFAAHN CC(C)CCN[C@H](C)c1ccco1 19911992 351397908 /nfs/dbraw/zinc/39/79/08/351397908.db2.gz PSOYPKPGCHCPCS-SNVBAGLBSA-N 0 3 181.279 2.976 50 0 AFAAHN CC(C)CCN[C@@H](C)c1ccco1 19911991 351398018 /nfs/dbraw/zinc/39/80/18/351398018.db2.gz PSOYPKPGCHCPCS-JTQLQIEISA-N 0 3 181.279 2.976 50 0 AFAAHN CC[C@@H](C)[C@@H](C)NCc1ccco1 20084073 351399560 /nfs/dbraw/zinc/39/95/60/351399560.db2.gz XQEGZTXLSXXLCF-NXEZZACHSA-N 0 3 181.279 2.804 50 0 AFAAHN CC[C@@H](C)[C@H](C)NCc1ccco1 20084078 351399798 /nfs/dbraw/zinc/39/97/98/351399798.db2.gz XQEGZTXLSXXLCF-ZJUUUORDSA-N 0 3 181.279 2.804 50 0 AFAAHN c1ccc2oc(CNC3CC3)cc2c1 20082942 351399811 /nfs/dbraw/zinc/39/98/11/351399811.db2.gz JTYWJQLBCDIUGU-UHFFFAOYSA-N 0 3 187.242 2.685 50 0 AFAAHN CC(C)C[C@@H](C)NCc1ccco1 22150243 351412292 /nfs/dbraw/zinc/41/22/92/351412292.db2.gz BMFPUDLVBYHXDM-SNVBAGLBSA-N 0 3 181.279 2.804 50 0 AFAAHN CC(C)C[C@H](C)NCc1ccco1 22150246 351411920 /nfs/dbraw/zinc/41/19/20/351411920.db2.gz BMFPUDLVBYHXDM-JTQLQIEISA-N 0 3 181.279 2.804 50 0 AFAAHN CC(C)CCOc1ccccc1CN 22209986 351413499 /nfs/dbraw/zinc/41/34/99/351413499.db2.gz VFGAFGJOOSZYOJ-UHFFFAOYSA-N 0 3 193.290 2.570 50 0 in-vitro AFAAHN C[C@@H]1C[C@H]1c1ccc(CNC2CC2)o1 22216448 351413712 /nfs/dbraw/zinc/41/37/12/351413712.db2.gz HNYUESMNEYITJE-LDYMZIIASA-N 0 3 191.274 2.655 50 0 in-vitro AFAAHN C[C@@H]1C[C@@H]1c1ccc(CNC2CC2)o1 22216442 351413957 /nfs/dbraw/zinc/41/39/57/351413957.db2.gz HNYUESMNEYITJE-KCJUWKMLSA-N 0 3 191.274 2.655 50 0 in-vitro AFAAHN c1ccc(-c2cc3c(o2)CNCC3)cc1 34090787 351434725 /nfs/dbraw/zinc/43/47/25/351434725.db2.gz JRHOIDQOQHNYOT-UHFFFAOYSA-N 0 3 199.253 2.592 50 0 in-vitro AFAAHN CC(C)CNCc1cccc(F)c1F 35054703 351447704 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