smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1F ZINC000072116474 205305889 /nfs/dbraw/zinc/30/58/89/205305889.db2.gz UIKJCHWTULEUKX-CQSZACIVSA-N 0 3 377.441 2.407 1 0 GEAFHN N[C@H]1COCC[C@H]1Nc1cc2ncnc(=O)c-2c(Nc2cccc3cc[nH]c32)[nH]1 ZINC000169342726 205829782 /nfs/dbraw/zinc/82/97/82/205829782.db2.gz LZAOAQYGUGHFQO-QWHCGFSZSA-N 0 3 391.435 2.071 1 0 GEAFHN O=c1c(Br)c(CO)n(C2CC2)c2cc(N3CCNCC3)c(F)cc12 ZINC000095596258 136182497 /nfs/dbraw/zinc/18/24/97/136182497.db2.gz SJBLZYCKRHZKID-UHFFFAOYSA-N 0 3 396.260 2.140 1 0 GEAFHN CN1CCC(n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)CC1 ZINC000045389078 205095289 /nfs/dbraw/zinc/09/52/89/205095289.db2.gz ROSDVEJRVQTUEV-UHFFFAOYSA-N 0 3 395.511 2.159 1 0 GEAFHN COC(=O)N1c2c(ccc3c2OCO3)[C@@]23[C@@H]4CN5CCC[C@@](CC[C@@H]12)(CC4=O)[C@H]53 ZINC000040461327 205065380 /nfs/dbraw/zinc/06/53/80/205065380.db2.gz UZPRUUKCBFHMHH-VUEPOBENSA-N 0 3 396.443 2.455 1 0 GEAFHN NCC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 ZINC000049111280 205126990 /nfs/dbraw/zinc/12/69/90/205126990.db2.gz YCNMWVYNBBMOHG-AWEZNQCLSA-N 0 3 376.453 2.153 1 0 GEAFHN CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CCN1CCc2ccccc2C1 ZINC000084726385 205398579 /nfs/dbraw/zinc/39/85/79/205398579.db2.gz FPLAAEYIEZOPQC-OAQYLSRUSA-N 0 3 377.488 2.481 1 0 GEAFHN O=S(=O)(c1n[nH]c2cccc(N3CCNCC3)c21)c1ccc(Cl)cc1 ZINC000064453866 136156809 /nfs/dbraw/zinc/15/68/09/136156809.db2.gz RWEXLAPXUHWLEY-UHFFFAOYSA-N 0 3 376.869 2.459 1 0 GEAFHN CC(C)[C@@](C)(O)[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CCN1 ZINC000095581050 136182401 /nfs/dbraw/zinc/18/24/01/136182401.db2.gz PDSONWYECZHBAE-FOIQADDNSA-N 0 3 384.459 2.344 1 0 GEAFHN CC(C)[C@@](C)(O)[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc43)n2)CCN1 ZINC000095581050 136182402 /nfs/dbraw/zinc/18/24/02/136182402.db2.gz PDSONWYECZHBAE-FOIQADDNSA-N 0 3 384.459 2.344 1 0 GEAFHN COCC(=O)N(CCN(C)C)Cc1cc2cc3c(cc2nc1Cl)OCO3 ZINC000004898763 204088757 /nfs/dbraw/zinc/08/87/57/204088757.db2.gz YUTMFISZZCAEBD-UHFFFAOYSA-N 0 3 379.844 2.154 3 0 GEAFHN NC(=O)c1cccc2cn(-c3ccc(C(=O)NCCN4CCCCC4)cc3)nc21 ZINC000045351213 205095762 /nfs/dbraw/zinc/09/57/62/205095762.db2.gz ULVFRRVSDXFDPR-UHFFFAOYSA-N 0 3 391.475 2.340 1 0 GEAFHN CN(C)CCNC(=O)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12 ZINC000084615832 205395431 /nfs/dbraw/zinc/39/54/31/205395431.db2.gz QSQLHLHGJNOYLH-UHFFFAOYSA-N 0 3 381.461 2.196 1 0 GEAFHN COC(=O)[C@@H]1C[C@H](N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000040763284 205070313 /nfs/dbraw/zinc/07/03/13/205070313.db2.gz VCZKRKGJSSFJER-CEFSSPBYSA-N 0 3 389.448 2.396 1 0 GEAFHN COC(=O)N1c2c(ccc3c2OCO3)[C@@]23[C@@H]4CN5CCC[C@@](CC[C@H]12)(CC4=O)[C@H]53 ZINC000040461326 205065053 /nfs/dbraw/zinc/06/50/53/205065053.db2.gz UZPRUUKCBFHMHH-LIHVANJYSA-N 0 3 396.443 2.455 1 0 GEAFHN Cc1c2c(OCC[NH+]3CCCC3)cc([O-])cc2oc(=O)c1N1CCN(C)CC1 ZINC000096914044 136187828 /nfs/dbraw/zinc/18/78/28/136187828.db2.gz VNWDXXUUBXOJLL-UHFFFAOYSA-N 0 3 387.480 2.033 1 0 GEAFHN COc1ccc(S(=O)(=O)n2cc3c4c2cccc4N2CCNC[C@H]2C3)cc1 ZINC000118363054 136192317 /nfs/dbraw/zinc/19/23/17/136192317.db2.gz JWWWFBOCQFFGBA-OAHLLOKOSA-N 0 3 383.473 2.221 1 0 GEAFHN N[C@H]1CN(c2cc(-c3cc(F)c(F)cc3F)ncn2)C[C@@H]1N1CCCCC1=O ZINC000066097284 222137723 /nfs/dbraw/zinc/13/77/23/222137723.db2.gz ZSJZHAJFTNGTOQ-RDJZCZTQSA-N 0 3 391.397 2.089 1 0 GEAFHN [NH3+]CCCn1c2ccccc2c2c3c(c4c(c21)CC[C@@H](O)CC4)C(=O)[N-]C3=O ZINC000005939927 204158789 /nfs/dbraw/zinc/15/87/89/204158789.db2.gz QWQBZKFBTBWKBQ-LBPRGKRZSA-N 0 3 377.444 2.267 1 0 GEAFHN N[C@H]1CN(c2cc(N3CCCC3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F ZINC000036310922 205010601 /nfs/dbraw/zinc/01/06/01/205010601.db2.gz SWTNFQIJECBFOV-WBMJQRKESA-N 0 3 391.397 2.342 1 0 GEAFHN O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 ZINC000004238418 204034090 /nfs/dbraw/zinc/03/40/90/204034090.db2.gz JFAXYQNGSPKXMP-UHFFFAOYSA-N 0 3 390.472 2.314 1 0 GEAFHN O=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3c[nH]nc3C2)n1 ZINC000096269622 136186120 /nfs/dbraw/zinc/18/61/20/136186120.db2.gz WYXLJUGPOFKWSP-UHFFFAOYSA-N 0 3 395.492 2.048 1 0 GEAFHN COc1cccc(S(=O)(=O)n2cc3c4c2cccc4N2CCNC[C@@H]2C3)c1 ZINC000118363119 537136343 /nfs/dbraw/zinc/13/63/43/537136343.db2.gz DOBUOBAPPQDHPY-HNNXBMFYSA-N 0 3 383.473 2.221 1 0 GEAFHN COC(=O)[C@]12CC[C@]34CCCN5C[C@H](C(=O)C3)[C@@]1(c1cccc(OC)c1N2)[C@@H]54 ZINC000095913678 291115262 /nfs/dbraw/zinc/11/52/62/291115262.db2.gz DURZPTVMWVJYBB-TVTJTFRUSA-N 0 3 382.460 2.118 1 0 biogenic,in-vitro GEAFHN CCN1CCC[C@H]1CNC(=O)c1ccc(-n2c3ccccc3[nH]c(=O)c2=O)cc1 ZINC000008586474 204280421 /nfs/dbraw/zinc/28/04/21/204280421.db2.gz BVBURHKKLMNICB-KRWDZBQOSA-N 0 3 392.459 2.305 1 0 GEAFHN COc1cc2c(cc1OC)CC([NH2+]C[C@H](O)c1ccc([O-])c3[nH]c(=O)ccc13)C2 ZINC000049073515 205125916 /nfs/dbraw/zinc/12/59/16/205125916.db2.gz XRZOULQZLDILQH-SFHVURJKSA-N 0 3 396.443 2.041 1 0 GEAFHN CN(C)C1COC2C3=CC4OC(=O)C5(C)C4C(C)(CCC5O)C3CCC21C ZINC000004097739 560194920 /nfs/dbraw/zinc/19/49/20/560194920.db2.gz MRVMMDQTZLIFLF-NDMDGCSPSA-N 0 3 375.509 2.381 1 0 in-vitro GEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cnccc4c3=O)C[C@@H]21 ZINC000013863024 207003209 /nfs/dbraw/zinc/00/32/09/207003209.db2.gz DQYOZIINFGPXBN-KBXCAEBGSA-N 0 3 392.459 2.168 1 0 GEAFHN COc1cc2c(cc1OC)[C@]13CCN4C/C(=C/CO)[C@H](C[C@H]41)C1=CCC(=O)N2[C@@H]13 ZINC000014681404 207026851 /nfs/dbraw/zinc/02/68/51/207026851.db2.gz XTGYWZXUYFAABL-XZZOEZDBSA-N 0 3 394.471 2.013 1 0 GEAFHN Cc1ncc2c(c1-c1noc([C@H]3CCCN3C)n1)CCN(C(=O)c1cnc[nH]1)C2 ZINC000019792515 207160407 /nfs/dbraw/zinc/16/04/07/207160407.db2.gz DUVQLPRXWHKKQV-MRXNPFEDSA-N 0 3 393.451 2.128 1 0 GEAFHN CC(C)(CCc1ccc2c(c1)OCO2)[NH2+]C[C@H](O)c1ccc([O-])c(C(N)=O)c1 ZINC000027078666 207322403 /nfs/dbraw/zinc/32/24/03/207322403.db2.gz HRQHLBYFQNPMAQ-KRWDZBQOSA-N 0 3 386.448 2.254 1 0 GEAFHN CCOC(=O)c1ccc(NC(=O)N2CCCN2C(=O)[C@@H](N)[C@H](C)CC)cc1 ZINC000028135244 207334856 /nfs/dbraw/zinc/33/48/56/207334856.db2.gz IBOYYXJFLGIIGZ-CJNGLKHVSA-N 0 3 376.457 2.218 1 0 GEAFHN CS(=O)(=O)CCN1C(=O)c2ccccc2C(CC(=O)c2ccccc2)C1=O ZINC000029348197 207361008 /nfs/dbraw/zinc/36/10/08/207361008.db2.gz DCQSNQVLDCGJBS-KRWDZBQOSA-N 0 3 385.441 2.070 1 0 GEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccsc4c3=O)C[C@H]21 ZINC000095561262 208231971 /nfs/dbraw/zinc/23/19/71/208231971.db2.gz CAEZRWQRXPFXAO-BBRMVZONSA-N 0 3 397.500 2.422 1 0 GEAFHN CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN[C@H](C)CO2 ZINC000095600606 208237902 /nfs/dbraw/zinc/23/79/02/208237902.db2.gz NSJHBAKZFARZIY-IYOUNJFTSA-N 0 3 377.485 2.129 1 0 GEAFHN N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1 ZINC000100771700 208381204 /nfs/dbraw/zinc/38/12/04/208381204.db2.gz UUCMWQOGZNNWGQ-DPYKFYPSSA-N 0 3 383.414 2.151 1 0 GEAFHN S=C(NCCC1=N[C@@H]2C=CC=C[C@@H]2N1)Nc1ccc(Br)cn1 ZINC000027426680 207326040 /nfs/dbraw/zinc/32/60/40/207326040.db2.gz KUNGOWDLUVFODX-TXEJJXNPSA-N 0 3 378.299 2.386 1 0 GEAFHN CCOC(=O)c1ccccc1NC(=O)N1CCCN1C(=O)[C@@H](N)[C@H](C)CC ZINC000028330570 207341403 /nfs/dbraw/zinc/34/14/03/207341403.db2.gz JBBNVIUANFBRBD-CJNGLKHVSA-N 0 3 376.457 2.218 1 0 GEAFHN CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)CCN1CCCCC1 ZINC000029215507 207358881 /nfs/dbraw/zinc/35/88/81/207358881.db2.gz CKFZRPUKPZJGSX-CTNGQTDRSA-N 0 3 391.581 2.496 1 0 GEAFHN Cn1c2c(c(=NCCC[NH+](C)C)c3ccccc31)[C@@H]1C=C(C(=O)[O-])C=C[C@H]1N2 ZINC000103165882 136190739 /nfs/dbraw/zinc/19/07/39/136190739.db2.gz HGPMOFFVHNVOOV-IAGOWNOFSA-N 0 3 378.476 2.367 1 0 GEAFHN CN(C)CCC[NH+]=c1c2c(n(C)c3ccccc31)N[C@@H]1C=CC(C(=O)[O-])=C[C@@H]21 ZINC000103165882 136190740 /nfs/dbraw/zinc/19/07/40/136190740.db2.gz HGPMOFFVHNVOOV-IAGOWNOFSA-N 0 3 378.476 2.367 1 0 GEAFHN CN(C)[C@H]1CO[C@@H]2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)[C@H]3CC[C@@]21C ZINC000004097740 560194923 /nfs/dbraw/zinc/19/49/23/560194923.db2.gz MRVMMDQTZLIFLF-QGPVAIGPSA-N 0 3 375.509 2.381 1 0 in-vitro GEAFHN NS(=O)(=O)c1ccc(CCNCc2cc(=O)oc3cc(Cl)ccc23)cc1 ZINC000027739731 207329718 /nfs/dbraw/zinc/32/97/18/207329718.db2.gz SGZAPZZACULLGE-UHFFFAOYSA-N 0 3 392.864 2.426 1 0 GEAFHN CC(C)C[C@H](CNCC(=O)[O-])[NH2+]C[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000028013888 207332688 /nfs/dbraw/zinc/33/26/88/207332688.db2.gz BVSYNVGKXCETMK-MOPGFXCFSA-N 0 3 391.512 2.466 1 0 GEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4[nH]ccc4c3=O)C[C@@H]21 ZINC000013863022 207002770 /nfs/dbraw/zinc/00/27/70/207002770.db2.gz GGFLSBNZVPANMF-SUMWQHHRSA-N 0 3 380.448 2.101 1 0 GEAFHN CCCCN1CC2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)OC1=O ZINC000028762278 207347924 /nfs/dbraw/zinc/34/79/24/207347924.db2.gz IWAQDHIFFZYRIZ-LPHOPBHVSA-N 0 3 390.480 2.274 1 0 GEAFHN CS(=O)(=O)Nc1cccc(-c2nc3ccccc3c(N3CCNCC3)n2)c1 ZINC000064526506 136156873 /nfs/dbraw/zinc/15/68/73/136156873.db2.gz WNXXIBLPAIHRKA-UHFFFAOYSA-N 0 3 383.477 2.078 1 0 GEAFHN C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(F)cc1 ZINC000095582867 136182346 /nfs/dbraw/zinc/18/23/46/136182346.db2.gz NYQLHIXUWWCSBD-CYBMUJFWSA-N 0 3 382.443 2.272 1 0 GEAFHN c1ccc(CCNc2nc(Nc3ccncc3)nc(N3CCNCC3)n2)cc1 ZINC000045298862 581092412 /nfs/dbraw/zinc/09/24/12/581092412.db2.gz AWMGQCCTIZRQSA-UHFFFAOYSA-N 0 3 376.468 2.074 1 0 GEAFHN COC(=O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4OC)C[C@H]2N(C)CC[C@]513 ZINC000028263629 207339055 /nfs/dbraw/zinc/33/90/55/207339055.db2.gz MOJBKWAKHXFXPN-FFEUSGHHSA-N 0 3 397.471 2.089 1 0 GEAFHN CCCCN1CC2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)OC1=O ZINC000028762301 207348749 /nfs/dbraw/zinc/34/87/49/207348749.db2.gz IWAQDHIFFZYRIZ-QFBILLFUSA-N 0 3 390.480 2.274 1 0 GEAFHN CS(=O)(=O)CCN1C(=O)c2ccccc2C(CC(=O)c2ccccc2)C1=O ZINC000029348201 207360868 /nfs/dbraw/zinc/36/08/68/207360868.db2.gz DCQSNQVLDCGJBS-QGZVFWFLSA-N 0 3 385.441 2.070 1 0 GEAFHN CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)NC[C@@H](C)[C@@H](OC)CN(C)C2=O ZINC000095599486 208237947 /nfs/dbraw/zinc/23/79/47/208237947.db2.gz ACBVZQMFXFPRGI-LBTNJELSSA-N 0 3 377.485 2.129 3 0 GEAFHN NC[C@@H](C(=O)N1CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000064539221 136157008 /nfs/dbraw/zinc/15/70/08/136157008.db2.gz SBRSSMHWCHVBFI-MRXNPFEDSA-N 0 3 384.871 2.002 1 0 GEAFHN COc1cc2c(cc1OC)[C@@]13CCN4C/C(=C/CO)[C@H](C[C@H]41)[C@H]1CCC(=O)N2[C@H]13 ZINC000059587975 291115972 /nfs/dbraw/zinc/11/59/72/291115972.db2.gz MTGBFCBIKBUQGV-WDMHUFBOSA-N 0 3 396.487 2.093 1 0 biogenic,in-vitro GEAFHN CCCN(CCNS(=O)(=O)N(CC)CC)[C@H]1CCc2c(O)cccc2C1 ZINC000028007754 207332841 /nfs/dbraw/zinc/33/28/41/207332841.db2.gz BEHVFSCUEIBFFU-KRWDZBQOSA-N 0 3 383.558 2.138 1 0 GEAFHN CC(C)C[C@@H](CNCC(=O)[O-])[NH2+]C[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000028013883 207333207 /nfs/dbraw/zinc/33/32/07/207333207.db2.gz BVSYNVGKXCETMK-OALUTQOASA-N 0 3 391.512 2.466 1 0 GEAFHN S=C(NCCC1=N[C@H]2C=CC=C[C@@H]2N1)Nc1ccc(Br)cn1 ZINC000027426685 207325261 /nfs/dbraw/zinc/32/52/61/207325261.db2.gz KUNGOWDLUVFODX-RYUDHWBXSA-N 0 3 378.299 2.386 1 0 GEAFHN CCC(=O)NC1CCN(CCCN2C(=O)COc3cc(F)c(F)cc32)CC1 ZINC000064750389 136157518 /nfs/dbraw/zinc/15/75/18/136157518.db2.gz AVFXNOKZTBKFHQ-UHFFFAOYSA-N 0 3 381.423 2.071 1 0 GEAFHN Cn1c2c(c(=NCCC[NH+](C)C)c3ccccc31)[C@@H]1C=C(C(=O)[O-])C=C[C@@H]1N2 ZINC000103165879 136190668 /nfs/dbraw/zinc/19/06/68/136190668.db2.gz HGPMOFFVHNVOOV-SJORKVTESA-N 0 3 378.476 2.367 1 0 GEAFHN CN(C)CCC[NH+]=c1c2c(n(C)c3ccccc31)N[C@H]1C=CC(C(=O)[O-])=C[C@@H]21 ZINC000103165879 136190669 /nfs/dbraw/zinc/19/06/69/136190669.db2.gz HGPMOFFVHNVOOV-SJORKVTESA-N 0 3 378.476 2.367 1 0 GEAFHN Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1F)CCO2 ZINC000028948472 207350602 /nfs/dbraw/zinc/35/06/02/207350602.db2.gz XVRPRWGSQMQJEH-UHFFFAOYSA-N 0 3 391.468 2.131 1 0 GEAFHN O=C1NC(=O)C(c2ccc3c(c2)COC3)=C1c1cn2c3c1cccc3CNCC2 ZINC000028132776 207335041 /nfs/dbraw/zinc/33/50/41/207335041.db2.gz ZVSDEXYXGKLASP-UHFFFAOYSA-N 0 3 385.423 2.342 1 0 GEAFHN N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)cc1 ZINC000028820803 207348660 /nfs/dbraw/zinc/34/86/60/207348660.db2.gz GYQQPDHZRXBWHP-GFCCVEGCSA-N 0 3 387.793 2.253 1 0 GEAFHN COC(=O)[C@@H]1C[C@@H](N)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000036221560 207517535 /nfs/dbraw/zinc/51/75/35/207517535.db2.gz VCZKRKGJSSFJER-GKRPYSMHSA-N 0 3 389.448 2.396 1 0 GEAFHN N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccc(F)c(F)c2)CC1 ZINC000100772227 208380667 /nfs/dbraw/zinc/38/06/67/208380667.db2.gz UUCMWQOGZNNWGQ-CVGURMSBSA-N 0 3 383.414 2.151 1 0 GEAFHN FC(F)(F)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1 ZINC000064539084 136156924 /nfs/dbraw/zinc/15/69/24/136156924.db2.gz BKZPGXYNQVAVMA-UHFFFAOYSA-N 0 3 390.373 2.434 1 0 GEAFHN Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c12 ZINC000064549212 136156971 /nfs/dbraw/zinc/15/69/71/136156971.db2.gz COZRJRQGTYHRBB-MRXNPFEDSA-N 0 3 398.898 2.138 1 0 GEAFHN COc1ccccc1S(=O)(=O)n1cc2c3c1cccc3N1CCNC[C@H]1C2 ZINC000118362561 136192297 /nfs/dbraw/zinc/19/22/97/136192297.db2.gz NWDBPARGLORFCM-OAHLLOKOSA-N 0 3 383.473 2.221 1 0 GEAFHN COC(=O)C1=C[C@@]23C=CCN4CC[C@@]5(c6ccc7c(c6N[C@]15CC2)OCO7)[C@@H]43 ZINC000014827756 291115176 /nfs/dbraw/zinc/11/51/76/291115176.db2.gz IFJMJHZFUMYZHD-DXBBTUNJSA-N 0 3 378.428 2.355 1 0 biogenic,in-vitro GEAFHN Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC[C@H]3C2=O)CC1 ZINC000013861502 136201576 /nfs/dbraw/zinc/20/15/76/136201576.db2.gz ACBRSXOTZHFOPE-NRFANRHFSA-N 0 3 398.551 2.121 1 0 GEAFHN COc1cccc(S(=O)(=O)n2cc3c4c2cccc4N2CCNC[C@H]2C3)c1 ZINC000118363116 537136418 /nfs/dbraw/zinc/13/64/18/537136418.db2.gz DOBUOBAPPQDHPY-OAHLLOKOSA-N 0 3 383.473 2.221 1 0 GEAFHN CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCc2ccccc2C1 ZINC000084726384 211174408 /nfs/dbraw/zinc/17/44/08/211174408.db2.gz FPLAAEYIEZOPQC-NRFANRHFSA-N 0 3 377.488 2.481 1 0 GEAFHN CN(CCN1CCCCC1)C(=O)N1CCC2(CC1)Nc1ccccc1C(=O)N2 ZINC000045505870 210826229 /nfs/dbraw/zinc/82/62/29/210826229.db2.gz JTBTVMJVGXQORV-UHFFFAOYSA-N 0 3 385.512 2.172 1 0 GEAFHN O=c1c2ccccc2nc2sc(Nc3cccc(N4CCNCC4)c3)nn21 ZINC000169304278 136197168 /nfs/dbraw/zinc/19/71/68/136197168.db2.gz NQKCKZPJFCEUKN-UHFFFAOYSA-N 0 3 378.461 2.457 1 0 GEAFHN COc1ccc(NC(=O)O[C@@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1 ZINC000027979839 221664262 /nfs/dbraw/zinc/66/42/62/221664262.db2.gz LKYFKLGYIAVFES-MAZHCROVSA-N 0 3 379.482 2.273 1 0 GEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cscc4c3=O)C[C@@H]21 ZINC000013863021 210096336 /nfs/dbraw/zinc/09/63/36/210096336.db2.gz QOFCJVQVURHXTF-XJKSGUPXSA-N 0 3 397.500 2.422 1 0 GEAFHN COc1ccccc1S(=O)(=O)n1cc2c3c1cccc3N1CCNC[C@@H]1C2 ZINC000118362564 136192260 /nfs/dbraw/zinc/19/22/60/136192260.db2.gz NWDBPARGLORFCM-HNNXBMFYSA-N 0 3 383.473 2.221 1 0 GEAFHN CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 ZINC000013819787 210092251 /nfs/dbraw/zinc/09/22/51/210092251.db2.gz LGDTYPISRHBAFN-OAHLLOKOSA-N 0 3 392.525 2.131 1 0 GEAFHN CN(C)N1C(=O)CC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000001641798 209229572 /nfs/dbraw/zinc/22/95/72/209229572.db2.gz ILVXNXRHHAUIEM-UHFFFAOYSA-N 0 3 375.444 2.106 1 0 GEAFHN Cc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc43)CC2)cc1 ZINC000064540982 136156908 /nfs/dbraw/zinc/15/69/08/136156908.db2.gz KQIAVTQYXPWLEL-LJQANCHMSA-N 0 3 375.476 2.157 1 0 GEAFHN Cn1c2c(c(=NCCC[NH+](C)C)c3ccccc31)[C@H]1C=C(C(=O)[O-])C=C[C@@H]1N2 ZINC000103165873 136190768 /nfs/dbraw/zinc/19/07/68/136190768.db2.gz HGPMOFFVHNVOOV-IRXDYDNUSA-N 0 3 378.476 2.367 1 0 GEAFHN CN(C)CCC[NH+]=c1c2c(n(C)c3ccccc31)N[C@H]1C=CC(C(=O)[O-])=C[C@H]21 ZINC000103165873 136190769 /nfs/dbraw/zinc/19/07/69/136190769.db2.gz HGPMOFFVHNVOOV-IRXDYDNUSA-N 0 3 378.476 2.367 1 0 GEAFHN CN(C)[C@H]1CO[C@@H]2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)[C@H]3CC[C@]21C ZINC000004097738 560194871 /nfs/dbraw/zinc/19/48/71/560194871.db2.gz MRVMMDQTZLIFLF-PWQJHGGPSA-N 0 3 375.509 2.381 1 0 in-vitro GEAFHN COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN(C)C)C1 ZINC000013832134 210094362 /nfs/dbraw/zinc/09/43/62/210094362.db2.gz IYHYXKBLRAJUGQ-CYBMUJFWSA-N 0 3 388.295 2.377 1 0 GEAFHN Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)cc3[N-]c2nncs2)cn1 ZINC000066101695 211002902 /nfs/dbraw/zinc/00/29/02/211002902.db2.gz UZQLUCAWINOHJN-NSHDSACASA-N 0 3 381.469 2.192 1 0 GEAFHN CN1CCC(C(=O)Nc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CC1 ZINC000045347414 581098869 /nfs/dbraw/zinc/09/88/69/581098869.db2.gz DZORYJZYAWVJHD-UHFFFAOYSA-N 0 3 377.448 2.405 1 0 GEAFHN O=CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 ZINC000013832107 210094619 /nfs/dbraw/zinc/09/46/19/210094619.db2.gz VZELDQLPRRHTQM-HNNXBMFYSA-N 0 3 384.307 2.301 1 0 GEAFHN CN1CCN(CCCn2c(N)nc3ccc(C(=O)c4ccccc4)cc32)CC1 ZINC000084705144 211173982 /nfs/dbraw/zinc/17/39/82/211173982.db2.gz FESOKHGNMLLZIJ-UHFFFAOYSA-N 0 3 377.492 2.487 1 0 GEAFHN COc1cc(C(=O)O[C@@H]2C[C@@H]3C[C@@H](OC(C)=O)[C@H](C2)N3C)cc(OC)c1OC ZINC000095911398 291115601 /nfs/dbraw/zinc/11/56/01/291115601.db2.gz WJICHKNOWJBIKJ-LVQVYYBASA-N 0 3 393.436 2.036 1 0 biogenic,in-vitro GEAFHN COCC[C@H]1C[C@H]2CN3CCc4c5ccccc5[nH]c4[C@](C(=O)OCCO)(C2)[C@H]13 ZINC000013522296 221270603 /nfs/dbraw/zinc/27/06/03/221270603.db2.gz VOCSICAFSPBNRT-RUHLTRSKSA-N 0 3 398.503 2.244 1 0 in-vivo GEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccncc4c3=O)C[C@@H]21 ZINC000013863025 221291496 /nfs/dbraw/zinc/29/14/96/221291496.db2.gz KRBXRJXSCYGFMO-KBXCAEBGSA-N 0 3 392.459 2.168 1 0 GEAFHN COc1ccc2c(c1)[C@@H]1C[C@@](C)(NC(=O)C1S(=O)(=O)c1ccc(F)cc1)O2 ZINC000013878691 221293557 /nfs/dbraw/zinc/29/35/57/221293557.db2.gz GJKPWCBSLUIPLX-WDYCEAGBSA-N 0 3 391.420 2.389 1 0 GEAFHN COc1cccc(N2c3ccccc3N(CC[C@@H]3CNCCO3)S2(=O)=O)c1 ZINC000072120308 222206543 /nfs/dbraw/zinc/20/65/43/222206543.db2.gz XPDPSRJQWMZUMS-QGZVFWFLSA-N 0 3 389.477 2.277 1 0 GEAFHN CC(C)[C@](C)(O)[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CCN1 ZINC000095585675 535286409 /nfs/dbraw/zinc/28/64/09/535286409.db2.gz PDSONWYECZHBAE-QRWLVFNGSA-N 0 3 384.459 2.344 1 0 GEAFHN CC(C)[C@](C)(O)[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc43)n2)CCN1 ZINC000095585675 535286411 /nfs/dbraw/zinc/28/64/11/535286411.db2.gz PDSONWYECZHBAE-QRWLVFNGSA-N 0 3 384.459 2.344 1 0 GEAFHN S=C(NCCC1=N[C@@H]2C=CC=C[C@H]2N1)Nc1ccc(Br)cn1 ZINC000027426691 581099813 /nfs/dbraw/zinc/09/98/13/581099813.db2.gz KUNGOWDLUVFODX-VXGBXAGGSA-N 0 3 378.299 2.386 1 0 GEAFHN O=S1(=O)NCc2ccccc2N1C1CCN(C2Cc3ccccc3C2)CC1 ZINC000028387532 221676127 /nfs/dbraw/zinc/67/61/27/221676127.db2.gz SILNMLUBNWDOCT-UHFFFAOYSA-N 0 3 383.517 2.473 1 0 GEAFHN COC(=O)[C@@]12CC[C@]3(C=CCN4CC[C@@]5(c6cccc(OC)c6N[C@@]15O)[C@@H]43)C2 ZINC000095912646 291115281 /nfs/dbraw/zinc/11/52/81/291115281.db2.gz SKAAIQIJEHWIFO-AOIWZFSPSA-N 0 3 382.460 2.035 1 0 biogenic,in-vitro GEAFHN O=C(c1ccc2c(c1)c1c3c(cc4c1CCNC4)CCC(=O)n23)N1CCOCC1 ZINC000013558712 221273292 /nfs/dbraw/zinc/27/32/92/221273292.db2.gz AENGNZMXXWOIGO-UHFFFAOYSA-N 0 3 389.455 2.499 1 0 GEAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN(C)C ZINC000013863366 221292729 /nfs/dbraw/zinc/29/27/29/221292729.db2.gz KJJDJFMHYGBDRW-UGKGYDQZSA-N 0 3 381.520 2.394 1 0 GEAFHN Cn1c2c(c(=NCCC[NH+](C)C)c3ccccc31)[C@H]1C=C(C(=O)[O-])C=C[C@H]1N2 ZINC000103165876 136190775 /nfs/dbraw/zinc/19/07/75/136190775.db2.gz HGPMOFFVHNVOOV-DLBZAZTESA-N 0 3 378.476 2.367 1 0 GEAFHN CN(C)CCC[NH+]=c1c2c(n(C)c3ccccc31)N[C@@H]1C=CC(C(=O)[O-])=C[C@H]21 ZINC000103165876 136190776 /nfs/dbraw/zinc/19/07/76/136190776.db2.gz HGPMOFFVHNVOOV-DLBZAZTESA-N 0 3 378.476 2.367 1 0 GEAFHN COc1ccc(S(=O)(=O)n2cc3c4c2cccc4N2CCNC[C@@H]2C3)cc1 ZINC000118363056 136192323 /nfs/dbraw/zinc/19/23/23/136192323.db2.gz JWWWFBOCQFFGBA-HNNXBMFYSA-N 0 3 383.473 2.221 1 0 GEAFHN COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CNC2)C3)cc1 ZINC000072109350 222205672 /nfs/dbraw/zinc/20/56/72/222205672.db2.gz PHUWYUDQWSFJAL-UHFFFAOYSA-N 0 3 386.455 2.479 1 0 GEAFHN CNc1nn2c(nc(C)c(CN)c2C)c1S(=O)(=O)c1cccc(Cl)c1 ZINC000073161536 222266534 /nfs/dbraw/zinc/26/65/34/222266534.db2.gz HHMKBNDQXHAUMJ-UHFFFAOYSA-N 0 3 379.873 2.333 1 0 GEAFHN CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)CC1 ZINC000013819789 221290683 /nfs/dbraw/zinc/29/06/83/221290683.db2.gz YXVPQTLPRNPREV-OAHLLOKOSA-N 0 3 393.509 2.396 1 0 GEAFHN CC(=O)OC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000013863358 221293407 /nfs/dbraw/zinc/29/34/07/221293407.db2.gz QEDGEMHEKUJZEF-UGKGYDQZSA-N 0 3 396.487 2.395 1 0 GEAFHN C[C@@H](c1ccc(-c2cc(F)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014947709 221318801 /nfs/dbraw/zinc/31/88/01/221318801.db2.gz QRBOKLSWFCGDFM-IWEFOYFVSA-N 0 3 375.419 2.193 1 0 GEAFHN CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000086864264 222327878 /nfs/dbraw/zinc/32/78/78/222327878.db2.gz YNEWOURRRGPVGX-HKBOAZHASA-N 0 3 398.503 2.192 2 0 GEAFHN Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 ZINC000013487524 221270524 /nfs/dbraw/zinc/27/05/24/221270524.db2.gz YDPDYJPVIDRZBN-LMDOGRNLSA-N 0 3 391.471 2.069 1 0 GEAFHN CC(C)O[C@H]1CCN[C@@H]1C(=O)Cn1cnc2cccc(C(F)(F)F)c2c1=O ZINC000082153221 222310887 /nfs/dbraw/zinc/31/08/87/222310887.db2.gz MWIYZNNESULBTE-GOEBONIOSA-N 0 3 383.370 2.140 1 0 GEAFHN CC[C@@H]1[C@@H]2OC(=O)[C@H](C)C2=C2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)N3CCCCC(=O)[C@]213 ZINC000085541403 291114770 /nfs/dbraw/zinc/11/47/70/291114770.db2.gz AZQNIKXQKXTZDF-LHYOHPDKSA-N 0 3 387.476 2.402 1 0 biogenic,in-vitro GEAFHN CN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c2ncnc3N)CC1 ZINC000000590739 212164097 /nfs/dbraw/zinc/16/40/97/212164097.db2.gz HUZDGCVNDDSQGA-UHFFFAOYSA-N 0 3 394.479 2.111 1 0 GEAFHN [NH3+]CCCn1c2ccccc2c2c3c(c4c(c21)CC[C@H](O)CC4)C(=O)[N-]C3=O ZINC000005939925 220909292 /nfs/dbraw/zinc/90/92/92/220909292.db2.gz QWQBZKFBTBWKBQ-GFCCVEGCSA-N 0 3 377.444 2.267 1 0 GEAFHN Oc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000013487529 221270303 /nfs/dbraw/zinc/27/03/03/221270303.db2.gz UUKFYSADJMUSTK-LMDOGRNLSA-N 0 3 376.456 2.486 1 0 GEAFHN O=CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 ZINC000013832108 221292206 /nfs/dbraw/zinc/29/22/06/221292206.db2.gz VZELDQLPRRHTQM-OAHLLOKOSA-N 0 3 384.307 2.301 1 0 GEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccsc4c3=O)C[C@@H]21 ZINC000013863013 221292420 /nfs/dbraw/zinc/29/24/20/221292420.db2.gz CAEZRWQRXPFXAO-XJKSGUPXSA-N 0 3 397.500 2.422 1 0 GEAFHN O=S(=O)(c1n[nH]c2cc(N3CCNCC3)ccc21)c1ccc(Cl)cc1 ZINC000064446841 136156706 /nfs/dbraw/zinc/15/67/06/136156706.db2.gz KUWXIZVPIBGWKZ-UHFFFAOYSA-N 0 3 376.869 2.459 1 0 GEAFHN CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CCN1 ZINC000095585317 136182371 /nfs/dbraw/zinc/18/23/71/136182371.db2.gz PDSONWYECZHBAE-MGPUTAFESA-N 0 3 384.459 2.344 1 0 GEAFHN CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc43)n2)CCN1 ZINC000095585317 136182372 /nfs/dbraw/zinc/18/23/72/136182372.db2.gz PDSONWYECZHBAE-MGPUTAFESA-N 0 3 384.459 2.344 1 0 GEAFHN Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCC[C@@H]3C2=O)CC1 ZINC000013861501 136201430 /nfs/dbraw/zinc/20/14/30/136201430.db2.gz ACBRSXOTZHFOPE-OAQYLSRUSA-N 0 3 398.551 2.121 1 0 GEAFHN CN(C)[C@H]1CO[C@@H]2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)[C@@H]3CC[C@@]21C ZINC000004097741 560194999 /nfs/dbraw/zinc/19/49/99/560194999.db2.gz MRVMMDQTZLIFLF-BEUPEZIGSA-N 0 3 375.509 2.381 1 0 in-vitro GEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@@H]21 ZINC000013863028 221291565 /nfs/dbraw/zinc/29/15/65/221291565.db2.gz QYTLWWWPYDZRAG-HNAYVOBHSA-N 0 3 391.471 2.360 1 0 GEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccnc4c3=O)C[C@@H]21 ZINC000013863026 221291575 /nfs/dbraw/zinc/29/15/75/221291575.db2.gz UUWKLRJOWBMKIO-WMLDXEAASA-N 0 3 392.459 2.168 1 0 GEAFHN C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(F)cc1 ZINC000095582866 136182375 /nfs/dbraw/zinc/18/23/75/136182375.db2.gz NYQLHIXUWWCSBD-ZDUSSCGKSA-N 0 3 382.443 2.272 1 0 GEAFHN