smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)cc1I ZINC000000608376 484017635 /nfs/dbraw/zinc/01/76/35/484017635.db2.gz GIMSJJHKKXRFGV-GCJQMDKQSA-N 0 0 371.106 -0.981 10 0 FBAERN Nc1ncnc2c1nc(N1CCCCC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000000952703 206142409 /nfs/dbraw/zinc/14/24/09/206142409.db2.gz CNYYZAAPULRJDG-IDTAVKCVSA-N 0 0 350.379 -0.990 10 0 FBAERN Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H]1O ZINC000001570228 206888451 /nfs/dbraw/zinc/88/84/51/206888451.db2.gz VGCXTXVOZXMMDR-SDBHATRESA-N 0 0 372.341 -0.720 10 0 FBAERN CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000001575535 204012595 /nfs/dbraw/zinc/01/25/95/204012595.db2.gz AFWYPMDMDYCKMD-KGLIPLIRSA-N 0 0 351.403 -0.006 10 0 FBAERN CCOC(=O)c1ccc(OCCN2C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO)cc1 ZINC000001842792 484117436 /nfs/dbraw/zinc/11/74/36/484117436.db2.gz NWWORXYTJRPSMC-FZKCQIBNSA-N 0 0 355.387 -0.999 10 0 FBAERN CC(C)C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000002504765 483419963 /nfs/dbraw/zinc/41/99/63/483419963.db2.gz UCDHVOALNXENLC-KBPBESRZSA-N 0 0 351.403 -0.006 10 0 FBAERN NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002546073 574411858 /nfs/dbraw/zinc/41/18/58/574411858.db2.gz QADCERNTBWTXFV-TZMCWYRMSA-N 0 0 360.418 -0.130 10 0 endogenous,in-man FBAERN CCCCCCOc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000003802212 204110860 /nfs/dbraw/zinc/11/08/60/204110860.db2.gz HMRUHHFLIMYEAF-SDBHATRESA-N 0 0 367.406 -0.021 10 0 FBAERN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(OCc2ccccc2)n1 ZINC000003802726 483408857 /nfs/dbraw/zinc/40/88/57/483408857.db2.gz LWYXQHQQWVZSOQ-XNIJJKJLSA-N 0 0 373.369 -0.401 10 0 FBAERN COC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1 ZINC000003830462 204112131 /nfs/dbraw/zinc/11/21/31/204112131.db2.gz RDMOROXKXONCAL-UEKVPHQBSA-N 0 0 365.411 -0.067 10 0 in-man FBAERN Cn1cnc(S(=O)(=O)N[C@H]2CCN3C(=O)[C@H]4CCCN4C(=O)[C@@H]3C2)c1 ZINC000003839756 206230324 /nfs/dbraw/zinc/23/03/24/206230324.db2.gz SWXVWBIUHIRKOL-TUAOUCFPSA-N 0 0 367.431 -0.937 10 0 FBAERN Nc1nc(Nc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000003870837 571684217 /nfs/dbraw/zinc/68/42/17/571684217.db2.gz SCNILGOVBBRMBK-LIBKGXAOSA-N 0 0 358.358 -0.236 10 0 endogenous,in-man FBAERN Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000003870838 571684231 /nfs/dbraw/zinc/68/42/31/571684231.db2.gz SCNILGOVBBRMBK-XDYICZGBSA-N 0 0 358.358 -0.236 10 0 endogenous,in-man FBAERN CC(=O)OCOC(=O)C1=C(COC(N)=O)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 ZINC000003934758 204116483 /nfs/dbraw/zinc/11/64/83/204116483.db2.gz FZKGLCPKPZBGLX-ROXVQFJHSA-N 0 0 360.344 -0.731 10 0 FBAERN Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000003995410 204116399 /nfs/dbraw/zinc/11/63/99/204116399.db2.gz SCNILGOVBBRMBK-ADGXKJENSA-N 0 0 358.358 -0.236 10 0 endogenous,in-vitro FBAERN CCOC(=O)c1ccc(OCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1 ZINC000004215778 485307044 /nfs/dbraw/zinc/30/70/44/485307044.db2.gz NWWORXYTJRPSMC-QKPAOTATSA-N 0 0 355.387 -0.999 10 0 in-man FBAERN CC(C)C[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O ZINC000004217342 483409820 /nfs/dbraw/zinc/40/98/20/483409820.db2.gz DPNGIIPSQYKWQA-AVGNSLFASA-N 0 0 352.435 -0.338 10 0 in-man FBAERN NC(=O)CO[C@@H]1CO[C@@H]2[C@@H](n3nnnc3SC3CCCC3)CO[C@H]12 ZINC000004259413 485008129 /nfs/dbraw/zinc/00/81/29/485008129.db2.gz FWRKILVLTAEKJR-XKAARJIMSA-N 0 0 355.420 -0.083 10 0 FBAERN COC(=O)[C@H]1CN(S(C)(=O)=O)CCN1S(=O)(=O)c1ccccc1 ZINC000004270841 485008467 /nfs/dbraw/zinc/00/84/67/485008467.db2.gz LOOPNWVLSWEHOX-GFCCVEGCSA-N 0 0 362.429 -0.506 10 0 FBAERN COCC(=O)N1CCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]2C1 ZINC000004270894 485007888 /nfs/dbraw/zinc/00/78/88/485007888.db2.gz UBPYIYORNXBAHQ-HOTGVXAUSA-N 0 0 370.409 -0.105 10 0 FBAERN CN1CCN(NS(=O)(=O)c2cc3c4c(c2)CCCN4C(=O)C3)CC1 ZINC000004570180 483475535 /nfs/dbraw/zinc/47/55/35/483475535.db2.gz MPBXJUGSCQDQBW-UHFFFAOYSA-N 0 0 350.444 -0.037 10 0 FBAERN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004899474 210228546 /nfs/dbraw/zinc/22/85/46/210228546.db2.gz ZETOYWKJNIJFCR-KKUMJFAQSA-N 0 0 372.425 -0.531 10 0 FBAERN CC(C)C[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)[O-] ZINC000004899757 484086418 /nfs/dbraw/zinc/08/64/18/484086418.db2.gz KOKYCSGKPFXHAU-RYUDHWBXSA-N 0 0 358.439 -0.792 10 0 FBAERN NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004899880 484086350 /nfs/dbraw/zinc/08/63/50/484086350.db2.gz JOSHHTSHCICAQU-KBPBESRZSA-N 0 0 371.397 -0.925 10 0 FBAERN Cn1c(=O)c2c(SCC(=O)N3CCOCC3)ccnc2n(C)c1=O ZINC000004942161 206183336 /nfs/dbraw/zinc/18/33/36/206183336.db2.gz ADBYHYYLNFXBAF-UHFFFAOYSA-N 0 0 350.400 -0.417 10 0 FBAERN Cn1c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2n(C)c(=O)c1=O ZINC000005026194 483885279 /nfs/dbraw/zinc/88/52/79/483885279.db2.gz VLBVICUTHKTMQC-JTQLQIEISA-N 0 0 353.400 -0.306 10 0 FBAERN Cn1c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2n(C)c(=O)c1=O ZINC000005026195 483885497 /nfs/dbraw/zinc/88/54/97/483885497.db2.gz VLBVICUTHKTMQC-SNVBAGLBSA-N 0 0 353.400 -0.306 10 0 FBAERN CCOC(=O)[C@@H]1CCCN(c2c(=O)c(=O)c2N2CCC(C(N)=O)CC2)C1 ZINC000005067913 483889384 /nfs/dbraw/zinc/88/93/84/483889384.db2.gz UQXRUVYDMLRCGG-GFCCVEGCSA-N 0 0 363.414 -0.236 10 0 FBAERN CCOC(=O)[C@H]1CCCN(c2c(=O)c(=O)c2N2CCC(C(N)=O)CC2)C1 ZINC000005067919 210596642 /nfs/dbraw/zinc/59/66/42/210596642.db2.gz UQXRUVYDMLRCGG-LBPRGKRZSA-N 0 0 363.414 -0.236 10 0 FBAERN OCCCOCC(COCCCO)(COCCCO)COCCCO ZINC000005113545 219651401 /nfs/dbraw/zinc/65/14/01/219651401.db2.gz AZEOMCMPNPXNDQ-UHFFFAOYSA-N 0 0 368.467 -0.431 10 0 FBAERN CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000005138825 210601534 /nfs/dbraw/zinc/60/15/34/210601534.db2.gz UTXZRKUAJPWZOZ-UPSWMWPXSA-N 0 0 351.363 -0.239 10 0 FBAERN Nc1nc(Nc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000005162499 560201072 /nfs/dbraw/zinc/20/10/72/560201072.db2.gz SCNILGOVBBRMBK-CGEWXTDFSA-N 0 0 358.358 -0.236 10 0 in-vitro FBAERN CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000005234423 210609369 /nfs/dbraw/zinc/60/93/69/210609369.db2.gz BKJUFVXNIJMMKO-KJWHEZOQSA-N 0 0 361.347 -0.711 10 0 in-vitro FBAERN O=C(CSc1ccncc1)N1CCN2C(=O)N(CCO)C(=O)[C@H]2C1 ZINC000005399131 206192275 /nfs/dbraw/zinc/19/22/75/206192275.db2.gz CMVNOOQRBPHFGZ-GFCCVEGCSA-N 0 0 350.400 -0.359 10 0 FBAERN CO[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(NC(=O)c2ccccc2)nc1=O ZINC000005567336 207105892 /nfs/dbraw/zinc/10/58/92/207105892.db2.gz LIZIIHWLABYQKD-DCDXPUDHSA-N 0 0 361.354 -0.239 10 0 FBAERN CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000005614927 210085968 /nfs/dbraw/zinc/08/59/68/210085968.db2.gz KHNVOJMRZLROTF-NWDGAFQWSA-N 0 0 373.518 -0.208 10 0 FBAERN O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)NCCN1C(=O)C=CC1=O ZINC000006293263 204243367 /nfs/dbraw/zinc/24/33/67/204243367.db2.gz ODCTWTNIHLTHBX-ZETOZRRWSA-N 0 0 366.443 -0.247 10 0 FBAERN O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCN1C(=O)C=CC1=O ZINC000006293266 483417959 /nfs/dbraw/zinc/41/79/59/483417959.db2.gz ODCTWTNIHLTHBX-JRPNMDOOSA-N 0 0 366.443 -0.247 10 0 FBAERN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCN1C(=O)C=CC1=O ZINC000006293292 210665797 /nfs/dbraw/zinc/66/57/97/210665797.db2.gz ODCTWTNIHLTHBX-PGUXBMHVSA-N 0 0 366.443 -0.247 10 0 in-vitro FBAERN O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCN1C(=O)C=CC1=O ZINC000006293294 483417738 /nfs/dbraw/zinc/41/77/38/483417738.db2.gz ODCTWTNIHLTHBX-ZIBATOQPSA-N 0 0 366.443 -0.247 10 0 FBAERN CC[C@@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000006357558 207138484 /nfs/dbraw/zinc/13/84/84/207138484.db2.gz UTZNACPTYJVZPE-IJLUTSLNSA-N 0 0 373.518 -0.209 10 0 FBAERN CC[C@H](C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000006358256 207138399 /nfs/dbraw/zinc/13/83/99/207138399.db2.gz UTZNACPTYJVZPE-QJPTWQEYSA-N 0 0 373.518 -0.209 10 0 FBAERN O=c1[nH]c(=O)n([C@H]2CS[C@@H](CO)O2)cc1I ZINC000006524023 210232260 /nfs/dbraw/zinc/23/22/60/210232260.db2.gz UYRNPIMGMUUQJL-RITPCOANSA-N 0 0 356.141 -0.278 10 0 FBAERN O=c1[nH]c(=O)n([C@@H]2CS[C@H](CO)O2)cc1I ZINC000006524111 207144494 /nfs/dbraw/zinc/14/44/94/207144494.db2.gz UYRNPIMGMUUQJL-NTSWFWBYSA-N 0 0 356.141 -0.278 10 0 FBAERN CO[C@@]1(C)O[C@H]2[C@H](O1)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000006692677 483420024 /nfs/dbraw/zinc/42/00/24/483420024.db2.gz AUVGRVGPAIFPSA-GHRCFYLDSA-N 0 0 362.331 -0.127 10 0 FBAERN CO[C@@]1(C)O[C@H]2[C@H](O1)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O ZINC000006692680 210688830 /nfs/dbraw/zinc/68/88/30/210688830.db2.gz AUVGRVGPAIFPSA-JEWKUQAESA-N 0 0 362.331 -0.127 10 0 FBAERN CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)O[C@@H]2CCOC2=O)c1 ZINC000007142901 207188242 /nfs/dbraw/zinc/18/82/42/207188242.db2.gz AMMZPAYXGYSVJR-CYBMUJFWSA-N 0 0 372.399 -0.187 10 0 FBAERN CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)O[C@H]2CCOC2=O)c1 ZINC000007142906 207188262 /nfs/dbraw/zinc/18/82/62/207188262.db2.gz AMMZPAYXGYSVJR-ZDUSSCGKSA-N 0 0 372.399 -0.187 10 0 FBAERN CO[C@H]1O[C@H](CO[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008430850 204331445 /nfs/dbraw/zinc/33/14/45/204331445.db2.gz MZRWYAINLIACPP-SJHCENCUSA-N 0 0 365.291 -0.639 10 0 FBAERN CC(=O)N1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000009704747 207282599 /nfs/dbraw/zinc/28/25/99/207282599.db2.gz LCRPNBBKEYZKKP-UHFFFAOYSA-N 0 0 365.411 -0.224 10 0 FBAERN O=CN1CCN(C(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)CC1 ZINC000012020431 207334737 /nfs/dbraw/zinc/33/47/37/207334737.db2.gz PNTSFTNERKVILA-UHFFFAOYSA-N 0 0 351.384 -0.333 10 0 FBAERN C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(C=O)CC3)cc2)C1=O ZINC000012021112 207334218 /nfs/dbraw/zinc/33/42/18/207334218.db2.gz GNQLMZZLEJTOSR-LBPRGKRZSA-N 0 0 365.411 -0.087 10 0 FBAERN O=CN1CCN(C(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)CC1 ZINC000012025719 219947742 /nfs/dbraw/zinc/94/77/42/219947742.db2.gz WZZKWYADGJUNBM-UHFFFAOYSA-N 0 0 351.384 -0.333 10 0 FBAERN CN(C)N(C(=S)NC1=CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000012176318 207345053 /nfs/dbraw/zinc/34/50/53/207345053.db2.gz LDFWRCSLEGHULV-JTQLQIEISA-N 0 0 353.491 -0.861 10 0 FBAERN CCCN(C(=S)N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000012176403 204438014 /nfs/dbraw/zinc/43/80/14/204438014.db2.gz OWXSKXMVTGZSJI-WDEREUQCSA-N 0 0 354.519 -0.053 10 0 FBAERN O=C1CCC(=O)N1c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012199531 207347881 /nfs/dbraw/zinc/34/78/81/207347881.db2.gz KTRRXIVMPSCECT-JTQLQIEISA-N 0 0 372.424 -0.195 10 0 FBAERN O=C(C[C@H]1C(=O)NCCN1CCc1ccccc1)NCCN1CCOCC1 ZINC000012437927 207375686 /nfs/dbraw/zinc/37/56/86/207375686.db2.gz KGQJKSVZOSKNAN-SFHVURJKSA-N 0 0 374.485 -0.132 10 0 FBAERN O=C(C[C@@H]1O[C@H](CNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O)NC1CC1 ZINC000012603891 220013331 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CCC(=O)N1CSC[C@H]1C(=O)N1CCO[C@H](C[N@H+](C)CC(=O)[O-])C1 ZINC000262870383 243338877 /nfs/dbraw/zinc/33/88/77/243338877.db2.gz CVCHNFZCHVGBLO-NEPJUHHUSA-N 0 0 359.448 -0.458 10 0 FBAERN CCC(=O)N1CSC[C@@H]1C(=O)N1CCO[C@@H](C[N@H+](C)CC(=O)[O-])C1 ZINC000262870387 243339796 /nfs/dbraw/zinc/33/97/96/243339796.db2.gz CVCHNFZCHVGBLO-NWDGAFQWSA-N 0 0 359.448 -0.458 10 0 FBAERN CCC(=O)N1CSC[C@H]1C(=O)N1CCO[C@@H](C[N@H+](C)CC(=O)[O-])C1 ZINC000262870389 243340289 /nfs/dbraw/zinc/34/02/89/243340289.db2.gz CVCHNFZCHVGBLO-RYUDHWBXSA-N 0 0 359.448 -0.458 10 0 FBAERN CCC(=O)N1CSC[C@@H]1C(=O)N1CCO[C@H](C[N@H+](C)CC(=O)[O-])C1 ZINC000262870393 243339903 /nfs/dbraw/zinc/33/99/03/243339903.db2.gz CVCHNFZCHVGBLO-VXGBXAGGSA-N 0 0 359.448 -0.458 10 0 FBAERN CC(=O)N[C@@H](C(=O)N1CCO[C@H](C[N@@H+](C)CC(=O)[O-])C1)C1CCCC1 ZINC000262873285 534519502 /nfs/dbraw/zinc/51/95/02/534519502.db2.gz MOCGBSHOOMGZOK-GDBMZVCRSA-N 0 0 355.435 -0.075 10 0 FBAERN CC(=O)N[C@@H](C(=O)N1CCO[C@@H](C[N@@H+](C)CC(=O)[O-])C1)C1CCCC1 ZINC000262873286 534519031 /nfs/dbraw/zinc/51/90/31/534519031.db2.gz MOCGBSHOOMGZOK-GOEBONIOSA-N 0 0 355.435 -0.075 10 0 FBAERN CC(=O)N[C@H](C(=O)N1CCO[C@@H](C[N@@H+](C)CC(=O)[O-])C1)C1CCCC1 ZINC000262873287 534598004 /nfs/dbraw/zinc/59/80/04/534598004.db2.gz MOCGBSHOOMGZOK-HOCLYGCPSA-N 0 0 355.435 -0.075 10 0 FBAERN CC(=O)N[C@H](C(=O)N1CCO[C@H](C[N@@H+](C)CC(=O)[O-])C1)C1CCCC1 ZINC000262873288 534597526 /nfs/dbraw/zinc/59/75/26/534597526.db2.gz MOCGBSHOOMGZOK-ZBFHGGJFSA-N 0 0 355.435 -0.075 10 0 FBAERN CC(C)[C@@H](C(=O)N1CCO[C@@H](C[N@H+](C)CC(=O)[O-])C1)N1CCCC1=O ZINC000262874120 243339601 /nfs/dbraw/zinc/33/96/01/243339601.db2.gz MPKJMNYWQBJLOT-BBRMVZONSA-N 0 0 355.435 -0.123 10 0 FBAERN CC(C)[C@@H](C(=O)N1CCO[C@H](C[N@H+](C)CC(=O)[O-])C1)N1CCCC1=O ZINC000262874123 243339962 /nfs/dbraw/zinc/33/99/62/243339962.db2.gz MPKJMNYWQBJLOT-CJNGLKHVSA-N 0 0 355.435 -0.123 10 0 FBAERN CC(C)[C@H](C(=O)N1CCO[C@H](C[N@H+](C)CC(=O)[O-])C1)N1CCCC1=O ZINC000262874127 243339552 /nfs/dbraw/zinc/33/95/52/243339552.db2.gz MPKJMNYWQBJLOT-CZUORRHYSA-N 0 0 355.435 -0.123 10 0 FBAERN CC(C)[C@H](C(=O)N1CCO[C@@H](C[N@H+](C)CC(=O)[O-])C1)N1CCCC1=O ZINC000262874130 535320776 /nfs/dbraw/zinc/32/07/76/535320776.db2.gz MPKJMNYWQBJLOT-XJKSGUPXSA-N 0 0 355.435 -0.123 10 0 FBAERN C[N@@H+](CC(=O)[O-])C[C@H]1CN(C(=O)Cn2nnc(-c3ccccc3)n2)CCO1 ZINC000262891176 243340410 /nfs/dbraw/zinc/34/04/10/243340410.db2.gz GWVJKFYXZBLQJC-AWEZNQCLSA-N 0 0 374.401 -0.416 10 0 FBAERN C[N@@H+](CC(=O)[O-])C[C@@H]1CN(C(=O)Cn2nnc(-c3ccccc3)n2)CCO1 ZINC000262891178 243339487 /nfs/dbraw/zinc/33/94/87/243339487.db2.gz GWVJKFYXZBLQJC-CQSZACIVSA-N 0 0 374.401 -0.416 10 0 FBAERN CCCn1[nH]cc/c1=N\C(=O)CN1CCO[C@@H](C[N@H+](C)CC(=O)[O-])C1 ZINC000262902433 535578010 /nfs/dbraw/zinc/57/80/10/535578010.db2.gz PTXBZUADPKDDSV-SUXRJGGNSA-N 0 0 353.423 -0.629 10 0 FBAERN CCCn1[nH]cc/c1=N\C(=O)CN1CCO[C@H](C[N@H+](C)CC(=O)[O-])C1 ZINC000262902434 535577039 /nfs/dbraw/zinc/57/70/39/535577039.db2.gz PTXBZUADPKDDSV-VECBGMNBSA-N 0 0 353.423 -0.629 10 0 FBAERN C[N@@H+](CC(=O)[O-])C[C@H]1CN(C(=O)CNC(=O)NC2CCCCC2)CCO1 ZINC000262904006 243338759 /nfs/dbraw/zinc/33/87/59/243338759.db2.gz IODIOUJIIGQWIM-AWEZNQCLSA-N 0 0 370.450 -0.138 10 0 FBAERN C[N@@H+](CC(=O)[O-])C[C@@H]1CN(C(=O)CNC(=O)NC2CCCCC2)CCO1 ZINC000262904014 243340265 /nfs/dbraw/zinc/34/02/65/243340265.db2.gz IODIOUJIIGQWIM-CQSZACIVSA-N 0 0 370.450 -0.138 10 0 FBAERN CCN1CCN(C(=O)[C@@H](C)N2CCO[C@@H](C[N@H+](C)CC(=O)[O-])C2)CC1 ZINC000262911494 243340481 /nfs/dbraw/zinc/34/04/81/243340481.db2.gz QTKBOEOFUBOUCH-CABCVRRESA-N 0 0 356.467 -0.744 10 0 FBAERN CCN1CCN(C(=O)[C@H](C)N2CCO[C@@H](C[N@H+](C)CC(=O)[O-])C2)CC1 ZINC000262911496 535638785 /nfs/dbraw/zinc/63/87/85/535638785.db2.gz QTKBOEOFUBOUCH-GJZGRUSLSA-N 0 0 356.467 -0.744 10 0 FBAERN CCN1CCN(C(=O)[C@@H](C)N2CCO[C@H](C[N@H+](C)CC(=O)[O-])C2)CC1 ZINC000262911498 243340235 /nfs/dbraw/zinc/34/02/35/243340235.db2.gz QTKBOEOFUBOUCH-HUUCEWRRSA-N 0 0 356.467 -0.744 10 0 FBAERN CCN1CCN(C(=O)[C@H](C)N2CCO[C@H](C[N@H+](C)CC(=O)[O-])C2)CC1 ZINC000262911499 535639379 /nfs/dbraw/zinc/63/93/79/535639379.db2.gz QTKBOEOFUBOUCH-LSDHHAIUSA-N 0 0 356.467 -0.744 10 0 FBAERN O=C([C@H]1CC(F)(F)CN1)N1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000262911561 243338908 /nfs/dbraw/zinc/33/89/08/243338908.db2.gz FRZOAWNFKAPLPX-GFCCVEGCSA-N 0 0 360.386 -0.088 10 0 FBAERN O=C([C@@H]1CC(F)(F)CN1)N1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000262911563 243340458 /nfs/dbraw/zinc/34/04/58/243340458.db2.gz FRZOAWNFKAPLPX-LBPRGKRZSA-N 0 0 360.386 -0.088 10 0 FBAERN CC[N@H+](CC(=O)[O-])C1CC(NC(=O)N2CCCN(CCOC)C(=O)C2)C1 ZINC000262954953 243341905 /nfs/dbraw/zinc/34/19/05/243341905.db2.gz BFMRVIROJCDMEE-UHFFFAOYSA-N 0 0 370.450 -0.186 10 0 FBAERN C[N@@H+](CC(=O)[O-])C[C@H]1CN(C(=O)CNC(=O)C2CCCCC2)CCO1 ZINC000262992711 243343307 /nfs/dbraw/zinc/34/33/07/243343307.db2.gz VUIADQJVWXKDOW-AWEZNQCLSA-N 0 0 355.435 -0.073 10 0 FBAERN C[N@@H+](CC(=O)[O-])C[C@@H]1CN(C(=O)CNC(=O)C2CCCCC2)CCO1 ZINC000262992717 243341620 /nfs/dbraw/zinc/34/16/20/243341620.db2.gz VUIADQJVWXKDOW-CQSZACIVSA-N 0 0 355.435 -0.073 10 0 FBAERN CCC[C@H]([NH2+]CC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000263038381 535701538 /nfs/dbraw/zinc/70/15/38/535701538.db2.gz BZOGFGSDCXHEJJ-JTQLQIEISA-N 0 0 354.407 -0.189 10 0 FBAERN CCC[C@@H]([NH2+]CC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)C(=O)[O-] ZINC000263038383 243343413 /nfs/dbraw/zinc/34/34/13/243343413.db2.gz BZOGFGSDCXHEJJ-SNVBAGLBSA-N 0 0 354.407 -0.189 10 0 FBAERN CN1CCN(C(=O)Cn2cc(NC(=O)[C@H]3CC(F)(F)CN3)cn2)CC1 ZINC000263287562 536405150 /nfs/dbraw/zinc/40/51/50/536405150.db2.gz VEWJANWLFKIVLS-GFCCVEGCSA-N 0 0 356.377 -0.407 10 0 FBAERN CN1CCN(C(=O)Cn2cc(NC(=O)[C@@H]3CC(F)(F)CN3)cn2)CC1 ZINC000263287563 536404610 /nfs/dbraw/zinc/40/46/10/536404610.db2.gz VEWJANWLFKIVLS-LBPRGKRZSA-N 0 0 356.377 -0.407 10 0 FBAERN CC[N@H+](CC(=O)[O-])C1CC(NC(=O)N2C[C@@H](C)O[C@@H](C(=O)OC)C2)C1 ZINC000263457416 243352439 /nfs/dbraw/zinc/35/24/39/243352439.db2.gz HSUSDOLWOLFGLG-IKWCTNDRSA-N 0 0 357.407 -0.104 10 0 FBAERN CC[N@H+](CC(=O)[O-])C1CC(NC(=O)N2CCN(CCOC)C(=O)C2)C1 ZINC000263489439 243352013 /nfs/dbraw/zinc/35/20/13/243352013.db2.gz QPCXCSZXBQCSMT-UHFFFAOYSA-N 0 0 356.423 -0.576 10 0 FBAERN O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCCn1cncn1 ZINC000274309538 243929183 /nfs/dbraw/zinc/92/91/83/243929183.db2.gz DGKBNFCNOBSGQW-UHFFFAOYSA-N 0 0 363.399 -0.116 10 0 FBAERN CN1CCN(c2cc(N3CCO[C@H](Cn4cccn4)C3)ncn2)CC1=O ZINC000274398284 483645030 /nfs/dbraw/zinc/64/50/30/483645030.db2.gz XINSWNFUMUXUCZ-AWEZNQCLSA-N 0 0 357.418 -0.143 10 0 FBAERN CN1CCN(c2cc(N3CCO[C@@H](Cn4cccn4)C3)ncn2)CC1=O ZINC000274398286 483644792 /nfs/dbraw/zinc/64/47/92/483644792.db2.gz XINSWNFUMUXUCZ-CQSZACIVSA-N 0 0 357.418 -0.143 10 0 FBAERN O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1CCO[C@@H](CO)C1 ZINC000274456598 483646969 /nfs/dbraw/zinc/64/69/69/483646969.db2.gz LREHKUGZBGGTQJ-GFCCVEGCSA-N 0 0 368.411 -0.304 10 0 FBAERN O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1CCO[C@H](CO)C1 ZINC000274456599 483647655 /nfs/dbraw/zinc/64/76/55/483647655.db2.gz LREHKUGZBGGTQJ-LBPRGKRZSA-N 0 0 368.411 -0.304 10 0 FBAERN C[C@@H]1CN(c2cc(N3CCN(C)C(=O)C3)ncn2)C[C@@H]1N1CCOCC1 ZINC000274910548 483662597 /nfs/dbraw/zinc/66/25/97/483662597.db2.gz NBAHGYPHUGFXCK-CABCVRRESA-N 0 0 360.462 -0.088 10 0 FBAERN C[C@H]1CN(c2cc(N3CCN(C)C(=O)C3)ncn2)C[C@@H]1N1CCOCC1 ZINC000274910549 483662732 /nfs/dbraw/zinc/66/27/32/483662732.db2.gz NBAHGYPHUGFXCK-GJZGRUSLSA-N 0 0 360.462 -0.088 10 0 FBAERN C[C@@H]1CN(c2cc(N3CCN(C)C(=O)C3)ncn2)C[C@H]1N1CCOCC1 ZINC000274910550 483662750 /nfs/dbraw/zinc/66/27/50/483662750.db2.gz NBAHGYPHUGFXCK-HUUCEWRRSA-N 0 0 360.462 -0.088 10 0 FBAERN C[C@H]1CN(c2cc(N3CCN(C)C(=O)C3)ncn2)C[C@H]1N1CCOCC1 ZINC000274910551 483662497 /nfs/dbraw/zinc/66/24/97/483662497.db2.gz NBAHGYPHUGFXCK-LSDHHAIUSA-N 0 0 360.462 -0.088 10 0 FBAERN Cc1noc([C@]2(O)CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)C2)n1 ZINC000275263848 526675183 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