smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000000811961 539334421 /nfs/dbraw/zinc/33/44/21/539334421.db2.gz HVASBZNSACASNO-UHFFFAOYSA-N 0 1 351.380 2.276 50 0 FEAAMN CS(=O)(=O)N1CC[C@H](C2CCN(Cc3cccc(F)c3F)CC2)C1 ZINC000012072840 539541661 /nfs/dbraw/zinc/54/16/61/539541661.db2.gz XNQZGBDGCCZECQ-AWEZNQCLSA-N 0 1 358.454 2.458 50 0 FEAAMN CC(C)[C@@H]1N[C@]2(c3cc(F)ccc3NC2=O)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21 ZINC000016024597 539626860 /nfs/dbraw/zinc/62/68/60/539626860.db2.gz IFSJXCYDBHORNJ-VPCSNGCSSA-N 0 1 373.428 2.001 50 0 FEAAMN CCOc1ccc(OCCNC(=O)CSc2n[nH]c(CC)n2)cc1 ZINC000021588104 539684707 /nfs/dbraw/zinc/68/47/07/539684707.db2.gz LNPVAGQKKVQODI-UHFFFAOYSA-N 0 1 350.444 2.053 50 0 FEAAMN CCOc1ccc(OCCNC(=O)CSc2nc(CC)n[nH]2)cc1 ZINC000021588104 539684709 /nfs/dbraw/zinc/68/47/09/539684709.db2.gz LNPVAGQKKVQODI-UHFFFAOYSA-N 0 1 350.444 2.053 50 0 FEAAMN CN(C)[C@@H](CNC(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccsc1 ZINC000025331965 539755743 /nfs/dbraw/zinc/75/57/43/539755743.db2.gz SGLXLUUHNKTONM-HNNXBMFYSA-N 0 1 367.496 2.152 50 0 FEAAMN CCCC1N=NC(=S)N1CC(=O)NC[C@@H](c1cccc(F)c1)N(C)C ZINC000029837484 539865891 /nfs/dbraw/zinc/86/58/91/539865891.db2.gz ALJVQKKVCSTCHA-AWEZNQCLSA-N 0 1 365.478 2.078 50 0 FEAAMN C[C@H](NC(=O)c1ccccc1)C(=O)NC[C@@H](c1cccc(F)c1)N(C)C ZINC000029835953 539866443 /nfs/dbraw/zinc/86/64/43/539866443.db2.gz HJLFUWASFISRHP-KSSFIOAISA-N 0 1 357.429 2.363 50 0 FEAAMN COc1ccc(CNCc2ccnc(N3CCOCC3)c2)c(OC)c1OC ZINC000030900359 539893803 /nfs/dbraw/zinc/89/38/03/539893803.db2.gz MWXRQXGPEURHKD-UHFFFAOYSA-N 0 1 373.453 2.234 50 0 FEAAMN CCS(=O)(=O)N1CCC(n2c(=O)c3ccccc3[nH]c2=S)CC1 ZINC000032778525 539952977 /nfs/dbraw/zinc/95/29/77/539952977.db2.gz FJVQALBKUMDUIK-UHFFFAOYSA-N 0 1 353.469 2.046 50 0 FEAAMN O=C(NCc1ccccn1)c1[nH]cnc1C(=O)N[C@@H]1CCc2ccccc21 ZINC000033317516 539973867 /nfs/dbraw/zinc/97/38/67/539973867.db2.gz BGXZRNRHUWEYTL-MRXNPFEDSA-N 0 1 361.405 2.152 50 0 FEAAMN O=C(NCc1ccc(F)cc1)c1n[nH]c2c1CN(C(=O)c1ccoc1)CC2 ZINC000034797303 539977620 /nfs/dbraw/zinc/97/76/20/539977620.db2.gz CTDMCJJWTDITAE-UHFFFAOYSA-N 0 1 368.368 2.270 50 0 FEAAMN O=C(c1cc(-c2ccncc2)[nH]n1)N1CCC(C(=O)N2CCCCC2)CC1 ZINC000035431369 539982601 /nfs/dbraw/zinc/98/26/01/539982601.db2.gz PXRVZXJEWFSJPH-UHFFFAOYSA-N 0 1 367.453 2.336 50 0 FEAAMN Cn1nc2nc(N3CCN(C)CC3)nc(-c3ccccc3Cl)c2c1N ZINC000035929803 539984682 /nfs/dbraw/zinc/98/46/82/539984682.db2.gz QVJSOMWRHHVQBS-UHFFFAOYSA-N 0 1 357.849 2.018 50 0 FEAAMN CN1CCN(Cc2ccccc2CNC(=O)Cc2ccc(F)cc2)CC1 ZINC000040089768 540005531 /nfs/dbraw/zinc/00/55/31/540005531.db2.gz ZDOIXBQWRUAGMC-UHFFFAOYSA-N 0 1 355.457 2.432 50 0 FEAAMN COc1ccc(-c2cc(CNC(=O)C[C@@H]3CN(C(C)C)CCO3)on2)cc1 ZINC000299800510 223104708 /nfs/dbraw/zinc/10/47/08/223104708.db2.gz SYRPSBGQSPYLQJ-GOSISDBHSA-N 0 1 373.453 2.466 50 0 FEAAMN CN(C)CCn1c2sc3c(c2c(=O)n(C)c1=O)-c1ccccc1CC3 ZINC000071280790 541766006 /nfs/dbraw/zinc/76/60/06/541766006.db2.gz QDFZSVFPMYDKQY-UHFFFAOYSA-N 0 1 355.463 2.089 50 0 FEAAMN CN1C[C@@]2(CCCN(C(=O)CCc3n[nH]c4c3CCCC4)CC2)OC1=O ZINC000072139015 541785984 /nfs/dbraw/zinc/78/59/84/541785984.db2.gz QYFBHEQVBNKMPN-IBGZPJMESA-N 0 1 360.458 2.054 50 0 FEAAMN O=C([O-])CCC[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1 ZINC000072153221 541790889 /nfs/dbraw/zinc/79/08/89/541790889.db2.gz ZIDCIGSRVMWAAA-CDHQVMDDSA-N 0 1 358.438 2.142 50 0 FEAAMN Cc1cccc2nc([C@H]3CCCN(C(=O)c4cn5c(n4)CNCC5)C3)[nH]c21 ZINC000072157269 541791393 /nfs/dbraw/zinc/79/13/93/541791393.db2.gz JMPQCCYBKZEJDH-AWEZNQCLSA-N 0 1 364.453 2.191 50 0 FEAAMN c1c(CN2CCC(c3nc(-c4ccccc4)no3)CC2)nn2c1CNCC2 ZINC000072168058 541794962 /nfs/dbraw/zinc/79/49/62/541794962.db2.gz SYMLCUIUFXYJGQ-UHFFFAOYSA-N 0 1 364.453 2.416 50 0 FEAAMN Cc1cc(=O)c(C(=O)N2CCCN(CCCc3ccccc3)CC2)c[nH]1 ZINC000072410864 541807664 /nfs/dbraw/zinc/80/76/64/541807664.db2.gz HQPHTPWHXXGMSJ-UHFFFAOYSA-N 0 1 353.466 2.464 50 0 FEAAMN Cc1cccc(CN2CCOC[C@@H]2CC(=O)Nc2ccc3nc[nH]c3c2)n1 ZINC000072418816 541808040 /nfs/dbraw/zinc/80/80/40/541808040.db2.gz QQDBHAAFRVPNCH-KRWDZBQOSA-N 0 1 365.437 2.496 50 0 FEAAMN NC(=O)N1CCC[C@H](C(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)C1 ZINC000072435215 541813804 /nfs/dbraw/zinc/81/38/04/541813804.db2.gz LNCOWJVWOAVRDS-ZDUSSCGKSA-N 0 1 373.432 2.199 50 0 FEAAMN COC(=O)[C@](NC(=O)c1ccccc1)(Nc1nccs1)C(F)(F)F ZINC000002305271 204033364 /nfs/dbraw/zinc/03/33/64/204033364.db2.gz PMFFOAKEJDQVMG-ZDUSSCGKSA-N 0 1 359.329 2.417 50 0 FEAAMN Cc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000006882149 204280090 /nfs/dbraw/zinc/28/00/90/204280090.db2.gz CHTTWFRTFVFGMI-CQSZACIVSA-N 0 1 361.467 2.101 50 0 FEAAMN COC(=O)[C@@H](C)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1 ZINC000036579967 204380895 /nfs/dbraw/zinc/38/08/95/204380895.db2.gz IUTQILASXHKARJ-BMIGLBTASA-N 0 1 362.817 2.282 50 0 FEAAMN COC(=O)[C@@H](C)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1 ZINC000036579968 204381142 /nfs/dbraw/zinc/38/11/42/204381142.db2.gz IUTQILASXHKARJ-MEBBXXQBSA-N 0 1 362.817 2.282 50 0 FEAAMN CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 ZINC000044903613 205114412 /nfs/dbraw/zinc/11/44/12/205114412.db2.gz NRMJYTXEQJJQGK-UHFFFAOYSA-N 0 1 361.471 2.443 50 0 FEAAMN C[C@@H](OC(=O)Cc1[nH]nc2ccccc21)C(=O)NCc1ccc(F)cc1 ZINC000048374030 205161891 /nfs/dbraw/zinc/16/18/91/205161891.db2.gz RQERMNGMUJDISH-GFCCVEGCSA-N 0 1 355.369 2.493 50 0 FEAAMN CSc1ccc(CN(CCO)C(=O)[C@H]2Cc3ccccc3CN2)cc1 ZINC000055383402 205217001 /nfs/dbraw/zinc/21/70/01/205217001.db2.gz PVMBVGROGAYKLM-LJQANCHMSA-N 0 1 356.491 2.444 50 0 FEAAMN CN(C)c1ncc(CN[C@@H]2CC(=O)N(C3Cc4ccccc4C3)C2)s1 ZINC000055226993 205211544 /nfs/dbraw/zinc/21/15/44/205211544.db2.gz KVQSLQBNQUKHCK-OAHLLOKOSA-N 0 1 356.495 2.067 50 0 FEAAMN CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H](C)OC[C@H]2CCCCO2)c1 ZINC000058014344 205246992 /nfs/dbraw/zinc/24/69/92/205246992.db2.gz ZOTRHWZVIXWDHM-QWHCGFSZSA-N 0 1 371.455 2.099 50 0 FEAAMN CC(C)(C)OC(=O)NCCNC(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000063545741 205293907 /nfs/dbraw/zinc/29/39/07/205293907.db2.gz DCQONNARPNQINN-CQSZACIVSA-N 0 1 366.462 2.240 50 0 FEAAMN CCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3cccnc3)ccc21 ZINC000064861540 205307158 /nfs/dbraw/zinc/30/71/58/205307158.db2.gz FEWGIIJVNNZZIG-UHFFFAOYSA-N 0 1 360.439 2.365 50 0 FEAAMN Cc1ccc2c(c1)CCCN2C(=O)CNCc1cccnc1-n1cncn1 ZINC000065433995 205349878 /nfs/dbraw/zinc/34/98/78/205349878.db2.gz FGTBOXIUKCSTLS-UHFFFAOYSA-N 0 1 362.437 2.040 50 0 FEAAMN COc1cc(NC(=O)CN2CCC[C@H](Cn3ccnc3)C2)cc(OC)c1 ZINC000065470056 205354328 /nfs/dbraw/zinc/35/43/28/205354328.db2.gz WPFTVTUELMXARS-HNNXBMFYSA-N 0 1 358.442 2.251 50 0 FEAAMN O=C(c1ccco1)N1CCCN(Cc2ccc(-n3cncn3)cc2)CC1 ZINC000065406387 205346138 /nfs/dbraw/zinc/34/61/38/205346138.db2.gz GHBJUCBNJMXTIG-UHFFFAOYSA-N 0 1 351.410 2.208 50 0 FEAAMN CCN(Cc1cccc(C(=O)Nc2ncc(C)s2)c1)[C@H]1COC[C@@H]1O ZINC000065417427 205347801 /nfs/dbraw/zinc/34/78/01/205347801.db2.gz YKZLGJYVARIXOY-HOTGVXAUSA-N 0 1 361.467 2.285 50 0 FEAAMN COC(=O)Cc1cc(C2CCN(C(=O)c3cccc4c3OCC4)CC2)n[nH]1 ZINC000067490269 205373232 /nfs/dbraw/zinc/37/32/32/205373232.db2.gz NNBKZSGQWXRFOI-UHFFFAOYSA-N 0 1 369.421 2.080 50 0 FEAAMN CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)c1cc2n(n1)CCN(C)C2 ZINC000067675418 205381319 /nfs/dbraw/zinc/38/13/19/205381319.db2.gz CZARCXJZJRUFKN-UHFFFAOYSA-N 0 1 358.833 2.130 50 0 FEAAMN CCc1nc(SCC(=O)N2CC[C@@H](c3sccc3C)[C@H](O)C2)n[nH]1 ZINC000067674911 205381791 /nfs/dbraw/zinc/38/17/91/205381791.db2.gz IQLQGWLLJRWVEA-VXGBXAGGSA-N 0 1 366.512 2.206 50 0 FEAAMN CCc1n[nH]c(SCC(=O)N2CC[C@@H](c3sccc3C)[C@H](O)C2)n1 ZINC000067674911 205381796 /nfs/dbraw/zinc/38/17/96/205381796.db2.gz IQLQGWLLJRWVEA-VXGBXAGGSA-N 0 1 366.512 2.206 50 0 FEAAMN CCn1c(=O)[nH]nc1[C@H]1CCCN(Cc2cccn2-c2ccccn2)C1 ZINC000067714639 205385763 /nfs/dbraw/zinc/38/57/63/205385763.db2.gz VAJIBZYKSGETOZ-HNNXBMFYSA-N 0 1 352.442 2.157 50 0 FEAAMN C[N@H+]1[C@@H](c2ccccc2)[C@@H](C(=O)NCc2ccncc2)C[C@@]1(C)C(=O)[O-] ZINC000067713173 205386077 /nfs/dbraw/zinc/38/60/77/205386077.db2.gz DDLMSEDJBUAMCG-ZWOKBUDYSA-N 0 1 353.422 2.234 50 0 FEAAMN CCC[C@@H](C(=O)NCc1cccnc1N1CCN(C)CC1)n1cccc1 ZINC000067713768 205386241 /nfs/dbraw/zinc/38/62/41/205386241.db2.gz HKZBTNUWXOFDBN-SFHVURJKSA-N 0 1 355.486 2.293 50 0 FEAAMN CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCN(C)CC3)nc2)C1 ZINC000067740788 205388144 /nfs/dbraw/zinc/38/81/44/205388144.db2.gz MRNVBTCMUTWDBU-GOSISDBHSA-N 0 1 372.513 2.301 50 0 FEAAMN COC(=O)c1cc2n(n1)CCCN([C@H]1CCc3ccc(OC)cc3C1)C2 ZINC000067772194 205391202 /nfs/dbraw/zinc/39/12/02/205391202.db2.gz YCYKCHYIOBCESO-INIZCTEOSA-N 0 1 355.438 2.442 50 0 FEAAMN CC(=O)N1C[C@@H]2C[N@H+](Cc3ccc(CC(C)C)s3)C[C@]2(C(=O)[O-])C1 ZINC000091943425 205705137 /nfs/dbraw/zinc/70/51/37/205705137.db2.gz CQVOVGOJXOKVFY-KSSFIOAISA-N 0 1 350.484 2.312 50 0 FEAAMN O=C(Cc1ccc(NS(=O)(=O)c2cccnc2)cc1)NCC(F)(F)F ZINC000044037945 206062014 /nfs/dbraw/zinc/06/20/14/206062014.db2.gz WYJRMASHCCVXJF-UHFFFAOYSA-N 0 1 373.356 2.103 50 0 FEAAMN Cc1c(C(=O)N2CCN[C@@H](C)C2)cnn1-c1cccc(Br)c1 ZINC000237586407 206105878 /nfs/dbraw/zinc/10/58/78/206105878.db2.gz RCVUWWGDYGPXOH-NSHDSACASA-N 0 1 363.259 2.377 50 0 FEAAMN C[C@H](CNC(=O)Nc1cccc(N2CCNC2=O)c1)[N@H+]1CCC[C@H](C)C1 ZINC000105682066 206232922 /nfs/dbraw/zinc/23/29/22/206232922.db2.gz WRBCFWLPJJFROZ-LSDHHAIUSA-N 0 1 359.474 2.458 50 0 FEAAMN CC(C)[C@@H]1OCCC[C@@H]1CNC(=O)c1ccc2c(c1)[nH]c(=S)[nH]c2=O ZINC000170653567 206278704 /nfs/dbraw/zinc/27/87/04/206278704.db2.gz OOWYGXUGJDRRGO-DOMZBBRYSA-N 0 1 361.467 2.393 50 0 FEAAMN Cc1cc(C)c(N(C[C@@H](O)CNCc2ccco2)S(C)(=O)=O)c(C)c1 ZINC000016839711 206320544 /nfs/dbraw/zinc/32/05/44/206320544.db2.gz GYIZLAJVJXVEKY-INIZCTEOSA-N 0 1 366.483 2.122 50 0 FEAAMN CN(CC(=O)NCCc1nc2ccc(Cl)cc2[nH]1)Cc1ccncc1 ZINC000216062514 206354300 /nfs/dbraw/zinc/35/43/00/206354300.db2.gz PEBRFDQNUWKZFQ-UHFFFAOYSA-N 0 1 357.845 2.402 50 0 FEAAMN O=C(N[C@@H]1CCOC[C@H]1OCc1ccccc1)c1ccc2[nH]nnc2c1 ZINC000218894804 206374321 /nfs/dbraw/zinc/37/43/21/206374321.db2.gz LACXKYHZHNWILF-SJLPKXTDSA-N 0 1 352.394 2.062 50 0 FEAAMN Cc1cc(=O)[n-]c(S[C@H](C)C(=O)NCC2([NH+]3CCCC3)CCCC2)n1 ZINC000219222109 206381676 /nfs/dbraw/zinc/38/16/76/206381676.db2.gz VXYHPJDEEFLOPP-CQSZACIVSA-N 0 1 364.515 2.084 50 0 FEAAMN CN(C)CCC[NH2+][C@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)[O-] ZINC000056964202 206384185 /nfs/dbraw/zinc/38/41/85/206384185.db2.gz LDFFDURZVRDIRK-CYBMUJFWSA-N 0 1 362.257 2.317 50 0 FEAAMN CCN(Cc1nc(COC)no1)C(=O)[C@@H]1CCCN1Cc1ccccc1 ZINC000219614708 206388380 /nfs/dbraw/zinc/38/83/80/206388380.db2.gz KZIDPAFRFZUUSK-INIZCTEOSA-N 0 1 358.442 2.229 50 0 FEAAMN COc1ccc(CC(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1 ZINC000022765399 206394604 /nfs/dbraw/zinc/39/46/04/206394604.db2.gz YEOCRLCVJXMOTJ-LJQANCHMSA-N 0 1 373.522 2.404 50 0 FEAAMN CN(C)CCN(Cc1cccs1)C(=O)Cn1ncc(=O)c2ccccc21 ZINC000075108239 542152676 /nfs/dbraw/zinc/15/26/76/542152676.db2.gz YWYPGVPJJRQNDX-UHFFFAOYSA-N 0 1 370.478 2.048 50 0 FEAAMN Cc1cccnc1CN1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1 ZINC000252497016 206575880 /nfs/dbraw/zinc/57/58/80/206575880.db2.gz PXKILNIKZSDRGJ-UHFFFAOYSA-N 0 1 367.497 2.269 50 0 FEAAMN Cc1ccc([C@@H]2CN(Cc3cccnc3N)C[C@H]2NC(=O)C2CC2)cc1 ZINC000077386122 542376247 /nfs/dbraw/zinc/37/62/47/542376247.db2.gz BSHFVMHVFQLNAM-RBUKOAKNSA-N 0 1 350.466 2.466 50 0 FEAAMN Cc1cccc2nc([C@@H]3CCCN(C(=O)Cc4cnc(C)[nH]c4=O)C3)[nH]c21 ZINC000077408191 542379681 /nfs/dbraw/zinc/37/96/81/542379681.db2.gz FVEKYADQRIVPAL-CQSZACIVSA-N 0 1 365.437 2.212 50 0 FEAAMN O=C1[C@H](NS(=O)(=O)c2c(F)cccc2F)CCN1c1ccccc1F ZINC000079028082 542495470 /nfs/dbraw/zinc/49/54/70/542495470.db2.gz GVRLZXOWGCJOPZ-CYBMUJFWSA-N 0 1 370.352 2.188 50 0 FEAAMN Cc1n[nH]c(-c2nn3c(nnc3-c3cnn(C)c3)s2)c1Br ZINC000079481412 542521605 /nfs/dbraw/zinc/52/16/05/542521605.db2.gz MTOISUMDLRDCSM-UHFFFAOYSA-N 0 1 365.220 2.047 50 0 FEAAMN CC[NH+]1CCC(N2CCC(Oc3ccccc3OC)(C(=O)[O-])CC2)CC1 ZINC000082107594 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COc1ccc(-c2cc(CN3CCC(C(=O)NCCCO)CC3)on2)cc1 ZINC000032928692 539960297 /nfs/dbraw/zinc/96/02/97/539960297.db2.gz HWYQPYCNCWQINA-UHFFFAOYSA-N 0 1 373.453 2.061 50 0 FEAAMN Cc1nn(C)c(C)c1CNCc1c[nH]nc1-c1ccc2c(c1)OCCO2 ZINC000225527256 222848339 /nfs/dbraw/zinc/84/83/39/222848339.db2.gz XQRAQAIQIKJLMB-UHFFFAOYSA-N 0 1 353.426 2.488 50 0 FEAAMN O=C(NCc1cccc(C(F)(F)F)c1)c1nc[nH]c1C(=O)NC1CC1 ZINC000033003683 539962993 /nfs/dbraw/zinc/96/29/93/539962993.db2.gz MLIRZRXMSYRHLP-UHFFFAOYSA-N 0 1 352.316 2.251 50 0 FEAAMN O=C(NCCN1CCCCCC1)c1nnc(C(=O)Nc2ccccc2)s1 ZINC000033061194 539966003 /nfs/dbraw/zinc/96/60/03/539966003.db2.gz WAFMNJXFACVIMK-UHFFFAOYSA-N 0 1 373.482 2.396 50 0 FEAAMN CC(C)CCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(F)c(F)c1 ZINC000035421623 539982659 /nfs/dbraw/zinc/98/26/59/539982659.db2.gz NAKDACDPICPWDM-UHFFFAOYSA-N 0 1 367.440 2.275 50 0 FEAAMN Cc1cc(N(C)C)nc(NCCNC(=O)COc2ccc(Cl)cc2)n1 ZINC000036708116 539992720 /nfs/dbraw/zinc/99/27/20/539992720.db2.gz ZZWRSQHHGSWLTA-UHFFFAOYSA-N 0 1 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c1cnn(Cc2ccccc2Cn2ccnc2-c2cc3n(n2)CCNC3)c1 ZINC000072448393 541816130 /nfs/dbraw/zinc/81/61/30/541816130.db2.gz AZBOINUQBFNHCO-UHFFFAOYSA-N 0 1 359.437 2.143 50 0 FEAAMN Cc1ccccc1-c1cccc(C[N@H+]2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)c1 ZINC000072480740 541821521 /nfs/dbraw/zinc/82/15/21/541821521.db2.gz FVUKQSAQVVDSRI-GHTZIAJQSA-N 0 1 350.418 2.295 50 0 FEAAMN CCC[N@H+]1CC2(C[C@@H]1C(=O)[O-])CCN(C(=O)c1cc(C)ccc1O)CC2 ZINC000072478242 541820108 /nfs/dbraw/zinc/82/01/08/541820108.db2.gz IZJLIXSQLLEETO-MRXNPFEDSA-N 0 1 360.454 2.492 50 0 FEAAMN CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(C)C)N[C@@]21c2ccccc2NC1=O ZINC000013575644 220076277 /nfs/dbraw/zinc/07/62/77/220076277.db2.gz GFOJAQICYFSWDZ-DFVSYVKXSA-N 0 1 369.465 2.252 50 0 FEAAMN COC(=O)c1ccccc1N1C(=O)[C@@H]2ON=C(c3ccc(C)cc3)[C@H]2C1=O ZINC000013692546 220087198 /nfs/dbraw/zinc/08/71/98/220087198.db2.gz YIDOIDLIGUYRFT-NVXWUHKLSA-N 0 1 364.357 2.074 50 0 FEAAMN CONC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)c1 ZINC000014200166 220116038 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Cc1ccc([C@@H](C)CCN2CCCN(S(=O)(=O)N3CCCC3)CC2)o1 ZINC000097527270 222187819 /nfs/dbraw/zinc/18/78/19/222187819.db2.gz DHNHXKUQOPLNAL-INIZCTEOSA-N 0 1 369.531 2.430 50 0 FEAAMN CCCn1nc(C)c(NC(=O)NCc2n[nH]c(-c3ccncc3)n2)c1C ZINC000097716807 222206952 /nfs/dbraw/zinc/20/69/52/222206952.db2.gz DHZMIPOXEAOFLN-UHFFFAOYSA-N 0 1 354.418 2.412 50 0 FEAAMN CCn1cnnc1-c1ccccc1NS(=O)(=O)C[C@H]1CCCCO1 ZINC000150844332 544477736 /nfs/dbraw/zinc/47/77/36/544477736.db2.gz PBNKDIRWDQSVMH-CYBMUJFWSA-N 0 1 350.444 2.276 50 0 FEAAMN CCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)[O-])CC3)C2=O)cc1 ZINC000019771925 263375939 /nfs/dbraw/zinc/37/59/39/263375939.db2.gz ZMSXLMGXMNSFLU-KRWDZBQOSA-N 0 1 374.437 2.294 50 0 FEAAMN COc1ccccc1-c1cccc(C(=O)N2CCN3CCN(C)C[C@H]3C2)c1 ZINC000299782253 533915241 /nfs/dbraw/zinc/91/52/41/533915241.db2.gz MKQOFWADMFUMTD-IBGZPJMESA-N 0 1 365.477 2.434 50 0 FEAAMN CC(C)N1CCO[C@@H](CC(=O)N2CC(Oc3ccccc3Cl)C2)C1 ZINC000091656146 519685105 /nfs/dbraw/zinc/68/51/05/519685105.db2.gz 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Cc1cc(C)n(-c2ccc(C(=O)N3CCC(c4nn[nH]n4)CC3)cc2)n1 ZINC000243956905 548889806 /nfs/dbraw/zinc/88/98/06/548889806.db2.gz CEDZUDRALKITRZ-UHFFFAOYSA-N 0 1 351.414 2.022 50 0 FEAAMN CC[N@H+]1CC2(C[C@H]1c1nnc(C)o1)CCN(C(=O)c1cccnc1)CC2 ZINC000257190078 549714297 /nfs/dbraw/zinc/71/42/97/549714297.db2.gz LDDGZGCQHJKFDB-INIZCTEOSA-N 0 1 355.442 2.462 50 0 FEAAMN CCN1CC2(C[C@H]1c1nnc(C)o1)CCN(C(=O)c1cccnc1)CC2 ZINC000257190078 549714299 /nfs/dbraw/zinc/71/42/99/549714299.db2.gz LDDGZGCQHJKFDB-INIZCTEOSA-N 0 1 355.442 2.462 50 0 FEAAMN CO[C@@H]1C[C@@H](c2nnc[nH]2)N(C(=O)c2ccc(Br)cc2C)C1 ZINC000285133557 551709228 /nfs/dbraw/zinc/70/92/28/551709228.db2.gz WLPWTTDEGYSMJB-YPMHNXCESA-N 0 1 365.231 2.478 50 0 FEAAMN CCc1cccc(S(=O)(=O)N2CCCC[C@@H]2c2n[nH]c(COC)n2)c1 ZINC000289982677 552409759 /nfs/dbraw/zinc/40/97/59/552409759.db2.gz VHTGRANGLBDLCO-OAHLLOKOSA-N 0 1 364.471 2.429 50 0 FEAAMN COc1ccccc1-c1cc(C(=O)N2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)n[nH]1 ZINC000426545069 559737464 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COc1ccc2cccc(CC(=O)N3CCC([N@@H+](C)CC(=O)[O-])CC3)c2c1 ZINC000577279826 570518708 /nfs/dbraw/zinc/51/87/08/570518708.db2.gz MLBBLVSHZHNJTE-UHFFFAOYSA-N 0 1 370.449 2.398 50 0 FEAAMN CC[C@@H]1CN(C)CCCN1S(=O)(=O)c1cnc2ccc(F)cc2c1 ZINC000329831026 570626099 /nfs/dbraw/zinc/62/60/99/570626099.db2.gz JYSVLBPGFWJRCY-OAHLLOKOSA-N 0 1 351.447 2.479 50 0 FEAAMN Cc1cccc(CN2CCN(CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)CC2)c1 ZINC000102843289 570840204 /nfs/dbraw/zinc/84/02/04/570840204.db2.gz HPBSPOJSBVHGDO-KDURUIRLSA-N 0 1 353.466 2.021 50 0 FEAAMN CC(C)OCCCNC(=O)C1CCN([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC000047769221 570930466 /nfs/dbraw/zinc/93/04/66/570930466.db2.gz ACQFNTUMMBVCBH-INIZCTEOSA-N 0 1 367.534 2.077 50 0 FEAAMN O=S(=O)(NCCCN1CCC[C@H](O)C1)c1ccc(-c2ccccc2)cc1 ZINC000670470880 571043128 /nfs/dbraw/zinc/04/31/28/571043128.db2.gz CQJOPDUUNXWSLW-IBGZPJMESA-N 0 1 374.506 2.479 50 0 FEAAMN CC(C)[C@@H](NC(=O)N1CCC[N@H+](Cc2cccc(F)c2)CC1)C(=O)[O-] ZINC000670472269 571050160 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/nfs/dbraw/zinc/18/73/32/221187332.db2.gz RTUXWSMCFLHINA-UHFFFAOYSA-N 0 1 364.402 2.018 50 0 FEAAMN CC(C)N1CCn2cc(S(=O)(=O)Nc3ccc(F)c(F)c3)cc2C1=O ZINC000065254770 221188580 /nfs/dbraw/zinc/18/85/80/221188580.db2.gz DBESUMVVKQFSIX-UHFFFAOYSA-N 0 1 369.393 2.431 50 0 FEAAMN COc1cccc(OCc2cc(C(=O)N(C)CCc3cn[nH]c3)[nH]n2)c1 ZINC000067473154 221255765 /nfs/dbraw/zinc/25/57/65/221255765.db2.gz ZXIYQCHCDQTKIS-UHFFFAOYSA-N 0 1 355.398 2.035 50 0 FEAAMN C[C@@H]1CCCCN1c1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cn1 ZINC000067691893 221272445 /nfs/dbraw/zinc/27/24/45/221272445.db2.gz RHKGGTGQGYOBEL-QGZVFWFLSA-N 0 1 372.513 2.397 50 0 FEAAMN COc1cccc(C[C@]2(CO)CCCN(c3ncnc4[nH]cnc43)C2)c1 ZINC000067883754 221301546 /nfs/dbraw/zinc/30/15/46/221301546.db2.gz FRZWGISTSYYOME-LJQANCHMSA-N 0 1 353.426 2.183 50 0 FEAAMN O=C([C@@H]1CCOC1)N1CCCn2nc(-c3nc4ccc(F)cc4[nH]3)cc2C1 ZINC000067966030 221309252 /nfs/dbraw/zinc/30/92/52/221309252.db2.gz HZOUYUFCFSZAIT-GFCCVEGCSA-N 0 1 369.400 2.334 50 0 FEAAMN O=C(N[C@H]1CN2CCC1CC2)c1cc(COc2cncc(Cl)c2)on1 ZINC000067983545 221312887 /nfs/dbraw/zinc/31/28/87/221312887.db2.gz QGTRMSORJKQQCU-INIZCTEOSA-N 0 1 362.817 2.126 50 0 FEAAMN Cc1nn2c([n-]1)nc(CN1CCC[N@@H+](CC3CC3)[C@H](C(C)C)C1)cc2=O ZINC000071575857 221351443 /nfs/dbraw/zinc/35/14/43/221351443.db2.gz DRVBZEJEJWYVKQ-KRWDZBQOSA-N 0 1 358.490 2.081 50 0 FEAAMN CCN1CCN(Cc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)CC1 ZINC000071746014 221358427 /nfs/dbraw/zinc/35/84/27/221358427.db2.gz JONIFJZZPPBPRK-UHFFFAOYSA-N 0 1 369.513 2.406 50 0 FEAAMN CN(Cc1n[nH]c2c1CCC2)c1ccnc(C(=O)NCc2ccco2)c1 ZINC000071753928 221365465 /nfs/dbraw/zinc/36/54/65/221365465.db2.gz OSWUWSGTFDQAFW-UHFFFAOYSA-N 0 1 351.410 2.453 50 0 FEAAMN CC(C)[C@H]1CN(C(=O)c2ccn[nH]2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071763592 221371273 /nfs/dbraw/zinc/37/12/73/221371273.db2.gz KWVXTABJLNMJKA-QGZVFWFLSA-N 0 1 358.417 2.448 50 0 FEAAMN Cc1csc(S(=O)(=O)NCc2cc3n(n2)CCN(CC(C)C)C3)c1 ZINC000082087384 542683337 /nfs/dbraw/zinc/68/33/37/542683337.db2.gz WSPYMFYBHMBMDE-UHFFFAOYSA-N 0 1 368.528 2.203 50 0 FEAAMN O=C(C1CCCC1)N1CCC[C@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1 ZINC000082086669 542683560 /nfs/dbraw/zinc/68/35/60/542683560.db2.gz YLCMJRNMIRDQGP-HXUWFJFHSA-N 0 1 358.486 2.374 50 0 FEAAMN O=C(CCc1cc2n(n1)CCCN(C[C@@H]1CCCCO1)C2)N1CCCC1 ZINC000082106488 542683847 /nfs/dbraw/zinc/68/38/47/542683847.db2.gz BUZZCGBCLPNECV-IBGZPJMESA-N 0 1 360.502 2.213 50 0 FEAAMN Cc1c2nc[nH]c2cc(NC(=O)N2CCN(c3cnccn3)CC2)c1C ZINC000096164809 132221597 /nfs/dbraw/zinc/22/15/97/132221597.db2.gz XWCIFNPYALPWIR-UHFFFAOYSA-N 0 1 351.414 2.324 50 0 FEAAMN [NH3+][C@H]1CCN(C(=O)c2cnc(-c3cc(Cl)cc(Cl)c3)[n-]c2=O)C1 ZINC000091411091 542806475 /nfs/dbraw/zinc/80/64/75/542806475.db2.gz DEJABXGRJUVDPT-NSHDSACASA-N 0 1 353.209 2.329 50 0 FEAAMN O=S(=O)(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2 ZINC000091254652 542803274 /nfs/dbraw/zinc/80/32/74/542803274.db2.gz WNLSDDRDMYJRRM-QZTJIDSGSA-N 0 1 357.479 2.367 50 0 FEAAMN Cc1ccc(-c2ncc(C(=O)N3CCC[N@@H+]4CCC[C@H]4C3)c(=O)[n-]2)cc1 ZINC000091677507 542819655 /nfs/dbraw/zinc/81/96/55/542819655.db2.gz NRFWGIWAZYGEBF-INIZCTEOSA-N 0 1 352.438 2.056 50 0 FEAAMN Cc1ccc(-c2ncc(C(=O)N3CCC[N@H+]4CCC[C@H]4C3)c(=O)[n-]2)cc1 ZINC000091677507 542819659 /nfs/dbraw/zinc/81/96/59/542819659.db2.gz NRFWGIWAZYGEBF-INIZCTEOSA-N 0 1 352.438 2.056 50 0 FEAAMN COC[C@@H](c1ccccn1)N(C)C(=O)c1cnc(-c2cccnc2)nc1O ZINC000091737064 542822234 /nfs/dbraw/zinc/82/22/34/542822234.db2.gz QPXLLHDMESLSAT-INIZCTEOSA-N 0 1 365.393 2.099 50 0 FEAAMN CN(CCc1nc2ccc(Cl)cc2[nH]1)C(=O)[C@H]1CC(=O)N(C2CC2)C1 ZINC000091873342 542830587 /nfs/dbraw/zinc/83/05/87/542830587.db2.gz IHQFQSXNNCWAMO-NSHDSACASA-N 0 1 360.845 2.228 50 0 FEAAMN CCc1ccc(NC(=O)N2CCN(C)[C@@]3(C2)CCC(=O)N(C)CC3)cc1 ZINC000091931622 542833338 /nfs/dbraw/zinc/83/33/38/542833338.db2.gz PKXFWWUMPDCNJI-FQEVSTJZSA-N 0 1 358.486 2.409 50 0 FEAAMN CC(C)CN(Cc1cnn(C)c1)Cc1cc(=O)c2cc(C(N)=O)ccc2[nH]1 ZINC000091932046 542833418 /nfs/dbraw/zinc/83/34/18/542833418.db2.gz SSGCLPGNFKXUQF-UHFFFAOYSA-N 0 1 367.453 2.019 50 0 FEAAMN Nc1nc2c(c(N3CC[C@@]4(C3)CCCN(C3CCCC3)C4=O)n1)CCC2 ZINC000091987874 542835620 /nfs/dbraw/zinc/83/56/20/542835620.db2.gz RTBWQDJSUXWMJH-HXUWFJFHSA-N 0 1 355.486 2.309 50 0 FEAAMN Nc1nc2c(c(N3CC[C@]4(C3)CCCN(C3CCCC3)C4=O)n1)CCC2 ZINC000091987876 542835947 /nfs/dbraw/zinc/83/59/47/542835947.db2.gz RTBWQDJSUXWMJH-FQEVSTJZSA-N 0 1 355.486 2.309 50 0 FEAAMN COc1ccc2c(c1)[C@@H](C(=O)NCc1n[nH]c3c1CCCCC3)CC(=O)N2 ZINC000092099149 542846012 /nfs/dbraw/zinc/84/60/12/542846012.db2.gz AXAFWAQBXJDNJI-HNNXBMFYSA-N 0 1 368.437 2.429 50 0 FEAAMN CC1(C)CN(C(=O)OCc2ccccc2)CC[C@]1(O)CN1CCOCC1 ZINC000092098393 542846051 /nfs/dbraw/zinc/84/60/51/542846051.db2.gz QZNFHIGQPLVZLZ-FQEVSTJZSA-N 0 1 362.470 2.118 50 0 FEAAMN O=C(NC[C@@]1(CCO)CCOC1)Nc1ccc2nc(C(F)F)[nH]c2c1 ZINC000093351051 542927885 /nfs/dbraw/zinc/92/78/85/542927885.db2.gz UPLVOVNTYJSKHB-MRXNPFEDSA-N 0 1 354.357 2.411 50 0 FEAAMN Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)Cn3ccnc3)C2)CC1 ZINC000055060727 136125966 /nfs/dbraw/zinc/12/59/66/136125966.db2.gz RGSWXCGIULFGMQ-IBGZPJMESA-N 0 1 367.497 2.005 50 0 FEAAMN COc1ccc2nc(CCN(C)C(=O)c3cnc(N(C)C)nc3C)[nH]c2c1 ZINC000095368406 542961913 /nfs/dbraw/zinc/96/19/13/542961913.db2.gz LOUUHHKDLGDYRQ-UHFFFAOYSA-N 0 1 368.441 2.051 50 0 FEAAMN CN(C)[C@@H](C(=O)N1CCN(C2CCSCC2)CC1)c1cccc(F)c1 ZINC000095372511 542962525 /nfs/dbraw/zinc/96/25/25/542962525.db2.gz WBAATMMRVCSBRR-GOSISDBHSA-N 0 1 365.518 2.468 50 0 FEAAMN CN(C)[C@H](C(=O)N1CCN(C2CCSCC2)CC1)c1cccc(F)c1 ZINC000095372510 542962926 /nfs/dbraw/zinc/96/29/26/542962926.db2.gz WBAATMMRVCSBRR-SFHVURJKSA-N 0 1 365.518 2.468 50 0 FEAAMN CN1Cc2ccccc2C[C@H]1C(=O)NC1CCN(Cc2cccnc2)CC1 ZINC000095373644 542963794 /nfs/dbraw/zinc/96/37/94/542963794.db2.gz IIHBSNRBOFVAJT-NRFANRHFSA-N 0 1 364.493 2.219 50 0 FEAAMN O=C([O-])[C@@H]1CC(=O)NC12CC[NH+](Cc1ccc(F)c(C(F)(F)F)c1)CC2 ZINC000095376677 542964669 /nfs/dbraw/zinc/96/46/69/542964669.db2.gz DMXKMYFIOAPQMO-LBPRGKRZSA-N 0 1 374.334 2.400 50 0 FEAAMN COc1ccc(CC(=O)NC[C@@H]2CCCN(Cc3cccnc3N)C2)cc1 ZINC000095504048 542975054 /nfs/dbraw/zinc/97/50/54/542975054.db2.gz PVHVDMQTQNETOJ-KRWDZBQOSA-N 0 1 368.481 2.243 50 0 FEAAMN C[C@@H]1Cc2cc(C(=O)N3CCC4(CC3)c3[nH]cnc3CCN4C)ccc2O1 ZINC000095509093 542976780 /nfs/dbraw/zinc/97/67/80/542976780.db2.gz NVHXAOFAGWFPLQ-CQSZACIVSA-N 0 1 366.465 2.353 50 0 FEAAMN O=C(NCc1cc2ccccc2[nH]1)N1CCC[C@@H](CN2CCOCC2)C1 ZINC000112214684 543434877 /nfs/dbraw/zinc/43/48/77/543434877.db2.gz QLBZFDFVRBZKFD-INIZCTEOSA-N 0 1 356.470 2.422 50 0 FEAAMN CC[C@@]1(O)CCN(C(=O)c2n[nH]c(-c3ccc(Cl)cc3)c2C)C[C@H]1O ZINC000072481028 221555575 /nfs/dbraw/zinc/55/55/75/221555575.db2.gz GKMAZFLBHBXRTP-RDTXWAMCSA-N 0 1 363.845 2.386 50 0 FEAAMN CCNC(=O)[C@@H]1C[C@H](NC(=O)Cc2ccccc2C)CN1C1CCCC1 ZINC000096137225 222040845 /nfs/dbraw/zinc/04/08/45/222040845.db2.gz NJXPJEFRPURSJR-HKUYNNGSSA-N 0 1 357.498 2.175 50 0 FEAAMN CSCCc1nc(CCN2CCN(C)CC2)n(Cc2cccc(C)c2)n1 ZINC000096136707 222041134 /nfs/dbraw/zinc/04/11/34/222041134.db2.gz PBHJPQNNZRKJIK-UHFFFAOYSA-N 0 1 373.570 2.330 50 0 FEAAMN CC(C)OC(=O)c1ccc(Cl)c(NC(=O)N[C@@H]2C[C@@H](CO)N(C)C2)c1 ZINC000096148596 222050822 /nfs/dbraw/zinc/05/08/22/222050822.db2.gz CAXCWYOZOSNNSQ-OLZOCXBDSA-N 0 1 369.849 2.092 50 0 FEAAMN CCCc1cc(N2C[C@H]3C[N@@H+](CC4CCC4)C[C@@]3(C(=O)[O-])C2)nc(C)n1 ZINC000096162609 222060920 /nfs/dbraw/zinc/06/09/20/222060920.db2.gz VXYWVJYNXMLTOM-OXQOHEQNSA-N 0 1 358.486 2.360 50 0 FEAAMN C[C@H](CCN1C(=O)c2ccccc2C1=O)N[C@@H](C)c1nnc2n1CCCC2 ZINC000097162460 222165611 /nfs/dbraw/zinc/16/56/11/222165611.db2.gz MXLJRKVHTYZNHD-KGLIPLIRSA-N 0 1 367.453 2.340 50 0 FEAAMN CC[C@@H](CNc1ncnc2c1Cc1ccccc1OC2)N1CCN(C)CC1 ZINC000097655408 222203022 /nfs/dbraw/zinc/20/30/22/222203022.db2.gz PNLCNHCXCCCFRF-KRWDZBQOSA-N 0 1 367.497 2.398 50 0 FEAAMN O=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1=O)c1n[nH]c2ccccc21 ZINC000191535029 328270282 /nfs/dbraw/zinc/27/02/82/328270282.db2.gz YRYJJLGDXDQFPE-INIZCTEOSA-N 0 1 352.369 2.233 50 0 FEAAMN COc1ccc2cc(C(=O)N3CCO[C@@H](c4n[nH]c(C)n4)C3)c(C)nc2c1 ZINC000173603495 327270314 /nfs/dbraw/zinc/27/03/14/327270314.db2.gz QHNCQASOHFBGMT-QGZVFWFLSA-N 0 1 367.409 2.192 50 0 FEAAMN CCc1cc(C(=O)N2CCC[C@@H](C(=O)N(CC)CC(F)(F)F)C2)n[nH]1 ZINC000266192160 329198775 /nfs/dbraw/zinc/19/87/75/329198775.db2.gz URMYSKWTAMVMGI-LLVKDONJSA-N 0 1 360.380 2.235 50 0 FEAAMN CCCc1nc(CN(CC)C(=O)c2cnc(-c3cccnc3)nc2O)no1 ZINC000091493282 521505043 /nfs/dbraw/zinc/50/50/43/521505043.db2.gz CVLLIAIKPQKILV-UHFFFAOYSA-N 0 1 368.397 2.242 50 0 FEAAMN COc1cc(C(=O)N2C[C@H](C)N[C@@H](C)C2)cc(OC)c1Br ZINC000153170325 522095629 /nfs/dbraw/zinc/09/56/29/522095629.db2.gz CBYZGQSAPZRRDZ-UWVGGRQHSA-N 0 1 357.248 2.289 50 0 FEAAMN COc1ccc(CN2CCC[C@@]3(CCC(=O)N(CCCO)C3)C2)c(F)c1 ZINC000082120149 524028834 /nfs/dbraw/zinc/02/88/34/524028834.db2.gz DFRRFBBKDJPPHH-HXUWFJFHSA-N 0 1 364.461 2.421 50 0 FEAAMN C[C@@H]1CN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)C[C@@H](C)N1 ZINC000154205618 524860703 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