smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc(C(C#N)=C([O-])c2cccs2)n1 ZINC000003192440 383941584 /nfs/dbraw/zinc/94/15/84/383941584.db2.gz ZFOSHKGOMAAMAL-QMMMGPOBSA-N -1 0 248.332 3.003 20 30 BGEDRM Cc1csc(C(C#N)=C([O-])c2cccs2)n1 ZINC000003192442 383940490 /nfs/dbraw/zinc/94/04/90/383940490.db2.gz ZFOSHKGOMAAMAL-MRVPVSSYSA-N -1 0 248.332 3.003 20 30 BGEDRM N#Cc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1 ZINC000004277063 397922697 /nfs/dbraw/zinc/92/26/97/397922697.db2.gz NLXKPBYOVGGPRF-MDZDMXLPSA-N -1 0 249.269 3.160 20 30 BGEDRM O=[N+]([O-])c1ccc([O-])c(/C=N/C2CCCCC2)c1 ZINC000005286711 342761580 /nfs/dbraw/zinc/76/15/80/342761580.db2.gz QKMGVZBRWDBIOP-NTEUORMPSA-N -1 0 248.282 3.052 20 30 BGEDRM O=[N+]([O-])c1ccc([O-])c(/C=N\C2CCCCC2)c1 ZINC000022726667 343053248 /nfs/dbraw/zinc/05/32/48/343053248.db2.gz QKMGVZBRWDBIOP-ZROIWOOFSA-N -1 0 248.282 3.052 20 30 BGEDRM N#Cc1ccc(/C=C\C(=O)c2ccccc2[O-])cc1 ZINC000033374031 385229169 /nfs/dbraw/zinc/22/91/69/385229169.db2.gz NLXKPBYOVGGPRF-KTKRTIGZSA-N -1 0 249.269 3.160 20 30 BGEDRM O=C(/C=C\c1ccccc1F)c1ccccc1[O-] ZINC000033439080 642155318 /nfs/dbraw/zinc/15/53/18/642155318.db2.gz CTLIGLJKORYDHV-KTKRTIGZSA-N -1 0 242.249 3.427 20 30 BGEDRM O=C(/C=C\c1cccs1)c1cc(F)ccc1[O-] ZINC000033447972 642156055 /nfs/dbraw/zinc/15/60/55/642156055.db2.gz VIZDSJZHPSTEAA-XQRVVYSFSA-N -1 0 248.278 3.489 20 30 BGEDRM C=C(C)CNc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000034146785 600680237 /nfs/dbraw/zinc/68/02/37/600680237.db2.gz ZWFTWAPGNSFLDS-UHFFFAOYSA-N -1 0 233.311 3.037 20 30 BGEDRM O=C(/C=C/c1cccs1)c1ccc(O)cc1[O-] ZINC000034507642 635362046 /nfs/dbraw/zinc/36/20/46/635362046.db2.gz HOJWEOLTZCQNJD-GQCTYLIASA-N -1 0 246.287 3.055 20 30 BGEDRM O=C(/C=C/c1ccsc1)c1ccccc1[O-] ZINC000036456854 643689038 /nfs/dbraw/zinc/68/90/38/643689038.db2.gz XKAFWLKQNWQCDH-AATRIKPKSA-N -1 0 230.288 3.350 20 30 BGEDRM C=CCCCCCCCNC(=O)C(F)(F)F ZINC000038977056 631511639 /nfs/dbraw/zinc/51/16/39/631511639.db2.gz LKNQDTOUAMBPBK-UHFFFAOYSA-N -1 0 237.265 3.192 20 30 BGEDRM O=C(C=Cc1ccccc1)c1sccc1[O-] ZINC000039295933 641272385 /nfs/dbraw/zinc/27/23/85/641272385.db2.gz YNEZDAWMXNTILM-VOTSOKGWSA-N -1 0 230.288 3.350 20 30 BGEDRM Cc1csc(C(C#N)=C([O-])c2ccsc2)n1 ZINC000041518983 343420977 /nfs/dbraw/zinc/42/09/77/343420977.db2.gz ZAYIAICACCXPLD-VIFPVBQESA-N -1 0 248.332 3.003 20 30 BGEDRM C=C(Cl)COc1ccc(C(=O)[O-])cc1Cl ZINC000042373557 604969155 /nfs/dbraw/zinc/96/91/55/604969155.db2.gz WATTWPCMKKELOZ-UHFFFAOYSA-N -1 0 247.077 3.170 20 30 BGEDRM C=CCCCOc1cc(Cl)ccc1C(=O)[O-] ZINC000070590942 600709375 /nfs/dbraw/zinc/70/93/75/600709375.db2.gz ZVXHRTHASWXGBW-UHFFFAOYSA-N -1 0 240.686 3.383 20 30 BGEDRM C=CCCCOc1ccc(Cl)cc1C(=O)[O-] ZINC000070590946 600709379 /nfs/dbraw/zinc/70/93/79/600709379.db2.gz MQQFEKPOPBQJPW-UHFFFAOYSA-N -1 0 240.686 3.383 20 30 BGEDRM C=CCCCOc1ccc(C(=O)[O-])cc1Cl ZINC000070590947 600377382 /nfs/dbraw/zinc/37/73/82/600377382.db2.gz GLPCSKDGSLUUEP-UHFFFAOYSA-N -1 0 240.686 3.383 20 30 BGEDRM C=CCCCOc1ccc(C)cc1C(=O)[O-] ZINC000070590948 600709386 /nfs/dbraw/zinc/70/93/86/600709386.db2.gz FLHPOUSCSMHNHR-UHFFFAOYSA-N -1 0 220.268 3.038 20 30 BGEDRM C=CCCCOc1cc(C(=O)[O-])ccc1C ZINC000070590949 600378820 /nfs/dbraw/zinc/37/88/20/600378820.db2.gz IBRKPUFFBNUROF-UHFFFAOYSA-N -1 0 220.268 3.038 20 30 BGEDRM C=CCCCOc1cc(C)sc1C(=O)[O-] ZINC000070590962 600709453 /nfs/dbraw/zinc/70/94/53/600709453.db2.gz SWOVQPUDQKVKLY-UHFFFAOYSA-N -1 0 226.297 3.100 20 30 BGEDRM C=CCCOc1c(C(=O)[O-])ccc2ccccc21 ZINC000071273954 600709295 /nfs/dbraw/zinc/70/92/95/600709295.db2.gz HYPCRBJICPXHKD-UHFFFAOYSA-N -1 0 242.274 3.493 20 30 BGEDRM CCCCCC(=O)[N-]S(=O)(=O)C(CC)CC ZINC000073837786 644137077 /nfs/dbraw/zinc/13/70/77/644137077.db2.gz UISGFBWOZBGDPM-UHFFFAOYSA-N -1 0 249.376 3.042 20 30 BGEDRM C=C(CC)COc1ccc(C)cc1C(=O)[O-] ZINC000085056535 605004681 /nfs/dbraw/zinc/00/46/81/605004681.db2.gz CFRNOTQHFKOGGE-UHFFFAOYSA-N -1 0 220.268 3.038 20 30 BGEDRM C=C(CC)COc1cc(C(=O)[O-])ccc1C ZINC000085056538 605004642 /nfs/dbraw/zinc/00/46/42/605004642.db2.gz PFWJAASQTPAJQZ-UHFFFAOYSA-N -1 0 220.268 3.038 20 30 BGEDRM C=C(CC)COc1cc(C)sc1C(=O)[O-] ZINC000085056554 605004673 /nfs/dbraw/zinc/00/46/73/605004673.db2.gz ZDKDGDNMMPBOLG-UHFFFAOYSA-N -1 0 226.297 3.100 20 30 BGEDRM CC(C)(C#N)CCCOc1ccc(C(=O)[O-])cc1 ZINC000087596438 601343458 /nfs/dbraw/zinc/34/34/58/601343458.db2.gz GYBNQWQLPIUQIO-UHFFFAOYSA-N -1 0 247.294 3.094 20 30 BGEDRM CC(C)(C#N)CCCOc1cccc(C(=O)[O-])c1 ZINC000087596441 601343325 /nfs/dbraw/zinc/34/33/25/601343325.db2.gz VVDPJGYRABDQCV-UHFFFAOYSA-N -1 0 247.294 3.094 20 30 BGEDRM O=C(/C=C\c1ccccc1)c1cc(F)ccc1[O-] ZINC000090557955 644597931 /nfs/dbraw/zinc/59/79/31/644597931.db2.gz FYCMOVNYZGSAEB-VURMDHGXSA-N -1 0 242.249 3.427 20 30 BGEDRM O=C(/C=C\c1cccc(F)c1)c1ccccc1[O-] ZINC000108830060 588489279 /nfs/dbraw/zinc/48/92/79/588489279.db2.gz YIYXRAZENVLXMP-HJWRWDBZSA-N -1 0 242.249 3.427 20 30 BGEDRM CCCCCCCSC[C@@H](C)C(=O)[O-] ZINC000113801809 600601849 /nfs/dbraw/zinc/60/18/49/600601849.db2.gz MFMGGVYOHQFIJO-SNVBAGLBSA-N -1 0 218.362 3.411 20 30 BGEDRM CCCCCCCSC[C@H](C)C(=O)[O-] ZINC000113801812 600601722 /nfs/dbraw/zinc/60/17/22/600601722.db2.gz MFMGGVYOHQFIJO-JTQLQIEISA-N -1 0 218.362 3.411 20 30 BGEDRM Cc1csc(C(C#N)=C([O-])C=CC(C)(C)C)n1 ZINC000117081849 589074259 /nfs/dbraw/zinc/07/42/59/589074259.db2.gz UOATUVOHQQIOJC-PORFMDCZSA-N -1 0 248.351 3.230 20 30 BGEDRM Cc1csc(C(C#N)=C([O-])C=CC(C)(C)C)n1 ZINC000117081852 589074555 /nfs/dbraw/zinc/07/45/55/589074555.db2.gz UOATUVOHQQIOJC-BRAIEQGRSA-N -1 0 248.351 3.230 20 30 BGEDRM N#Cc1ccccc1/C=C/C(=O)c1ccccc1[O-] ZINC000121323510 585044133 /nfs/dbraw/zinc/04/41/33/585044133.db2.gz HPWLEHLEHGUILH-MDZDMXLPSA-N -1 0 249.269 3.160 20 30 BGEDRM Cc1csc(C(C#N)=C([O-])C2=CCCCC2)n1 ZINC000122398868 589585281 /nfs/dbraw/zinc/58/52/81/589585281.db2.gz CADCXDSVPZZIMF-NSHDSACASA-N -1 0 246.335 3.128 20 30 BGEDRM Cc1csc(C(C#N)=C([O-])C2=CCCCC2)n1 ZINC000122399060 589585451 /nfs/dbraw/zinc/58/54/51/589585451.db2.gz CADCXDSVPZZIMF-LLVKDONJSA-N -1 0 246.335 3.128 20 30 BGEDRM Cc1ccc(C(=O)/C=C/c2cncs2)c([O-])c1 ZINC000130116748 591437912 /nfs/dbraw/zinc/43/79/12/591437912.db2.gz NBSGJHAIESTYDW-HWKANZROSA-N -1 0 245.303 3.053 20 30 BGEDRM C=CCC[C@H](C)Nc1cccc(C(=O)[O-])c1 ZINC000131940859 591677603 /nfs/dbraw/zinc/67/76/03/591677603.db2.gz XINUZQMVFJCXQL-JTQLQIEISA-N -1 0 219.284 3.151 20 30 BGEDRM C=CCC[C@@H](C)Nc1cccc(C(=O)[O-])c1 ZINC000131941041 591678479 /nfs/dbraw/zinc/67/84/79/591678479.db2.gz XINUZQMVFJCXQL-SNVBAGLBSA-N -1 0 219.284 3.151 20 30 BGEDRM CC#CC/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000134451088 582490275 /nfs/dbraw/zinc/49/02/75/582490275.db2.gz VYQUQFAXIXDVDY-VGOFMYFVSA-N -1 0 242.105 3.141 20 30 BGEDRM CCC(C)(CC)C(=O)Nc1cc(C#N)ccc1[O-] ZINC000135078130 591982535 /nfs/dbraw/zinc/98/25/35/591982535.db2.gz QSDQLUQIFGWAFX-UHFFFAOYSA-N -1 0 246.310 3.029 20 30 BGEDRM C=CCCCN1C[C@H](CC(=O)[O-])c2ccccc21 ZINC000148044666 583831988 /nfs/dbraw/zinc/83/19/88/583831988.db2.gz XDSRQOHSGUBNLM-LBPRGKRZSA-N -1 0 245.322 3.031 20 30 BGEDRM C=CCCCN1C[C@@H](CC(=O)[O-])c2ccccc21 ZINC000148044871 583834393 /nfs/dbraw/zinc/83/43/93/583834393.db2.gz XDSRQOHSGUBNLM-GFCCVEGCSA-N -1 0 245.322 3.031 20 30 BGEDRM C=C(CC)CN1C[C@H](CC(=O)[O-])c2ccccc21 ZINC000148067126 583840839 /nfs/dbraw/zinc/84/08/39/583840839.db2.gz PKHBWNXOTKPTGM-LBPRGKRZSA-N -1 0 245.322 3.031 20 30 BGEDRM C=C(CC)CN1C[C@@H](CC(=O)[O-])c2ccccc21 ZINC000148067336 583840778 /nfs/dbraw/zinc/84/07/78/583840778.db2.gz PKHBWNXOTKPTGM-GFCCVEGCSA-N -1 0 245.322 3.031 20 30 BGEDRM CCC(CC)CC(=O)Nc1cc(C#N)ccc1[O-] ZINC000150951561 640228276 /nfs/dbraw/zinc/22/82/76/640228276.db2.gz REHLHIYWPOPEKQ-UHFFFAOYSA-N -1 0 246.310 3.029 20 30 BGEDRM CCCCn1[n-]c(C(C)(C)C)c(CCC#N)c1=O ZINC000153535896 385261337 /nfs/dbraw/zinc/26/13/37/385261337.db2.gz ABTWNMJPQLZDQX-UHFFFAOYSA-N -1 0 249.358 3.142 20 30 BGEDRM Cc1ncsc1/C=C/C(=O)c1ccccc1[O-] ZINC000156601144 641608545 /nfs/dbraw/zinc/60/85/45/641608545.db2.gz GKAJSCVUVOBPCZ-VOTSOKGWSA-N -1 0 245.303 3.053 20 30 BGEDRM N#Cc1cccc(/C=C/C(=O)c2ccccc2[O-])c1 ZINC000156606659 640469153 /nfs/dbraw/zinc/46/91/53/640469153.db2.gz IPJYXBAGEFIZPF-CMDGGOBGSA-N -1 0 249.269 3.160 20 30 BGEDRM O=C(/C=C/c1ccsc1)c1ccc(O)cc1[O-] ZINC000156639071 640477235 /nfs/dbraw/zinc/47/72/35/640477235.db2.gz BKBYQPQIYMDDAX-DAFODLJHSA-N -1 0 246.287 3.055 20 30 BGEDRM O=C(/C=C/c1ccsc1)c1cc(F)ccc1[O-] ZINC000156675795 640478932 /nfs/dbraw/zinc/47/89/32/640478932.db2.gz ZWZUHVGXICDTGF-HNQUOIGGSA-N -1 0 248.278 3.489 20 30 BGEDRM O=C(/C=C/c1cccs1)c1ccc(F)cc1[O-] ZINC000156721368 640496736 /nfs/dbraw/zinc/49/67/36/640496736.db2.gz LCOAAAPEQHTPHW-GQCTYLIASA-N -1 0 248.278 3.489 20 30 BGEDRM O=C(/C=C/c1ccsc1)c1ccc(F)cc1[O-] ZINC000156721811 640497186 /nfs/dbraw/zinc/49/71/86/640497186.db2.gz OFVVBJJDSQQIJW-DAFODLJHSA-N -1 0 248.278 3.489 20 30 BGEDRM C=CCC(CC=C)C(=O)Nc1ccccc1O ZINC000160521553 323069922 /nfs/dbraw/zinc/06/99/22/323069922.db2.gz XZHIERAINHLWMU-UHFFFAOYSA-N -1 0 231.295 3.099 20 30 BGEDRM C=CCCC(=O)Nc1ccc2[n-]c(=S)oc2c1 ZINC000160740430 642315580 /nfs/dbraw/zinc/31/55/80/642315580.db2.gz SVOJYUMDRWHDER-UHFFFAOYSA-N -1 0 248.307 3.021 20 30 BGEDRM C=C(C)CCN1CC[C@H](C(=O)[O-])c2ccccc21 ZINC000164466683 388378508 /nfs/dbraw/zinc/37/85/08/388378508.db2.gz AMWNTEDHCORINF-ZDUSSCGKSA-N -1 0 245.322 3.031 20 30 BGEDRM C=C(C)CCN1CC[C@@H](C(=O)[O-])c2ccccc21 ZINC000164466801 326413052 /nfs/dbraw/zinc/41/30/52/326413052.db2.gz AMWNTEDHCORINF-CYBMUJFWSA-N -1 0 245.322 3.031 20 30 BGEDRM C=C(CC)CN1CC[C@H](C(=O)[O-])c2ccccc21 ZINC000167273851 388439030 /nfs/dbraw/zinc/43/90/30/388439030.db2.gz UBSNZMAXMHKZGV-ZDUSSCGKSA-N -1 0 245.322 3.031 20 30 BGEDRM C=C(CC)CN1CC[C@@H](C(=O)[O-])c2ccccc21 ZINC000167273965 326439942 /nfs/dbraw/zinc/43/99/42/326439942.db2.gz UBSNZMAXMHKZGV-CYBMUJFWSA-N -1 0 245.322 3.031 20 30 BGEDRM C=CCCCN1CC[C@H](C(=O)[O-])c2ccccc21 ZINC000167281720 343208925 /nfs/dbraw/zinc/20/89/25/343208925.db2.gz XPXMGLVUJNSOOX-ZDUSSCGKSA-N -1 0 245.322 3.031 20 30 BGEDRM C=CCCCN1CC[C@@H](C(=O)[O-])c2ccccc21 ZINC000167281826 343209043 /nfs/dbraw/zinc/20/90/43/343209043.db2.gz XPXMGLVUJNSOOX-CYBMUJFWSA-N -1 0 245.322 3.031 20 30 BGEDRM O=C(/C=C/c1ccsc1)c1ccc([O-])c(F)c1 ZINC000170851853 642715130 /nfs/dbraw/zinc/71/51/30/642715130.db2.gz LRCAKLTXJMLMKL-HNQUOIGGSA-N -1 0 248.278 3.489 20 30 BGEDRM O=C(/C=C/c1ccccc1)c1ccc([O-])c(F)c1 ZINC000170851980 642715433 /nfs/dbraw/zinc/71/54/33/642715433.db2.gz INPLDKHWQKBWSI-SOFGYWHQSA-N -1 0 242.249 3.427 20 30 BGEDRM O=C(C=Cc1cccs1)c1sccc1[O-] ZINC000184517302 634009813 /nfs/dbraw/zinc/00/98/13/634009813.db2.gz FEXDMKRIANETNX-ONEGZZNKSA-N -1 0 236.317 3.411 20 30 BGEDRM O=C(C=Cc1cccc(O)c1)c1sccc1[O-] ZINC000184517628 634010544 /nfs/dbraw/zinc/01/05/44/634010544.db2.gz ASKVJBMXHPLKCN-SNAWJCMRSA-N -1 0 246.287 3.055 20 30 BGEDRM O=C(C=Cc1ccccc1F)c1sccc1[O-] ZINC000184517893 634011014 /nfs/dbraw/zinc/01/10/14/634011014.db2.gz AMFPWQVAQTYQEE-AATRIKPKSA-N -1 0 248.278 3.489 20 30 BGEDRM C=C(C)C[C@@H](C)C(=O)Nc1c(C)cccc1O ZINC000185008561 353739888 /nfs/dbraw/zinc/73/98/88/353739888.db2.gz XHKWKKJBRYDYRR-LLVKDONJSA-N -1 0 233.311 3.241 20 30 BGEDRM C=C[C@](C)(CC)C(=O)Nc1cc(F)ccc1O ZINC000189033415 187391425 /nfs/dbraw/zinc/39/14/25/187391425.db2.gz YKZYRCDXPFCBLS-CYBMUJFWSA-N -1 0 237.274 3.072 20 30 BGEDRM C=C[C@@](C)(CC)C(=O)Nc1cc(F)ccc1O ZINC000189033443 187391327 /nfs/dbraw/zinc/39/13/27/187391327.db2.gz YKZYRCDXPFCBLS-ZDUSSCGKSA-N -1 0 237.274 3.072 20 30 BGEDRM O=C(C=Cc1ccc(O)cc1)c1sccc1[O-] ZINC000193149283 644217441 /nfs/dbraw/zinc/21/74/41/644217441.db2.gz NLJWAOANKNWBDX-ZZXKWVIFSA-N -1 0 246.287 3.055 20 30 BGEDRM Cc1ncccc1C=CC(=O)c1sccc1[O-] ZINC000193150004 644218157 /nfs/dbraw/zinc/21/81/57/644218157.db2.gz LUARJVBFMNWCOA-SNAWJCMRSA-N -1 0 245.303 3.053 20 30 BGEDRM O=C(C=Cc1ccccc1)c1sccc1[O-] ZINC000208982923 589759290 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/nfs/dbraw/zinc/62/84/58/586628458.db2.gz NQIAFXLIYRGEFO-LBPRGKRZSA-N -1 0 246.310 3.219 20 30 BGEDRM CC(C)CCCN=Nc1ccc(C(=O)[O-])cc1 ZINC000814681051 586628380 /nfs/dbraw/zinc/62/83/80/586628380.db2.gz UXVBXFFBUCESAV-UHFFFAOYSA-N -1 0 234.299 3.219 20 30 BGEDRM CC(N=Nc1ccc(C(=O)[O-])cc1)[C@H]1CC1(C)C ZINC000814681085 586628236 /nfs/dbraw/zinc/62/82/36/586628236.db2.gz WNJPRKLYOYUMDV-GFCCVEGCSA-N -1 0 246.310 3.219 20 30 BGEDRM CC(N=Nc1ccc(C(=O)[O-])cc1)[C@@H]1CC1(C)C ZINC000814681086 586628434 /nfs/dbraw/zinc/62/84/34/586628434.db2.gz WNJPRKLYOYUMDV-LBPRGKRZSA-N -1 0 246.310 3.219 20 30 BGEDRM CC(C)C1CC(N=Nc2ccc(C(=O)[O-])cc2)C1 ZINC000814681153 586628519 /nfs/dbraw/zinc/62/85/19/586628519.db2.gz ZGYCQWZKMXYBRV-UHFFFAOYSA-N -1 0 246.310 3.219 20 30 BGEDRM CC(N=Nc1cccc(C(=O)[O-])c1)[C@H]1CC1(C)C ZINC000814687702 644943279 /nfs/dbraw/zinc/94/32/79/644943279.db2.gz RTYHCFFAYLJHFE-GFCCVEGCSA-N -1 0 246.310 3.219 20 30 BGEDRM CC(N=Nc1cccc(C(=O)[O-])c1)[C@@H]1CC1(C)C ZINC000814687703 644944491 /nfs/dbraw/zinc/94/44/91/644944491.db2.gz RTYHCFFAYLJHFE-LBPRGKRZSA-N -1 0 246.310 3.219 20 30 BGEDRM CC(C)C1CC(N=Nc2ccccc2C(=O)[O-])C1 ZINC000814768606 586633225 /nfs/dbraw/zinc/63/32/25/586633225.db2.gz FFDPDJFTDZCWNA-UHFFFAOYSA-N -1 0 246.310 3.219 20 30 BGEDRM CC(C)[C@@H]1CCC1N=Nc1ccccc1C(=O)[O-] ZINC000814768841 586633446 /nfs/dbraw/zinc/63/34/46/586633446.db2.gz NSUKLMRXNAXLDB-JTQLQIEISA-N -1 0 246.310 3.219 20 30 BGEDRM CC(C)[C@H]1CCC1N=Nc1ccccc1C(=O)[O-] ZINC000814768842 586633292 /nfs/dbraw/zinc/63/32/92/586633292.db2.gz NSUKLMRXNAXLDB-SNVBAGLBSA-N -1 0 246.310 3.219 20 30 BGEDRM CC(C)CCCN=Nc1ccccc1C(=O)[O-] ZINC000814768977 586633445 /nfs/dbraw/zinc/63/34/45/586633445.db2.gz QZGWIPTXXXXLSX-UHFFFAOYSA-N -1 0 234.299 3.219 20 30 BGEDRM CC(N=Nc1ccccc1C(=O)[O-])[C@H]1CC1(C)C ZINC000814769060 586633348 /nfs/dbraw/zinc/63/33/48/586633348.db2.gz SFJXHXDXWPSSEP-LLVKDONJSA-N -1 0 246.310 3.219 20 30 BGEDRM CC(N=Nc1ccccc1C(=O)[O-])[C@@H]1CC1(C)C ZINC000814769062 586633323 /nfs/dbraw/zinc/63/33/23/586633323.db2.gz SFJXHXDXWPSSEP-NSHDSACASA-N -1 0 246.310 3.219 20 30 BGEDRM CCCCNN=C(C)[C@H](C)CCCCC(=O)[O-] ZINC000814805947 586636445 /nfs/dbraw/zinc/63/64/45/586636445.db2.gz RJRYLYUYCKYJEO-LLVKDONJSA-N -1 0 242.363 3.033 20 30 BGEDRM CCCCNN=C(C)[C@@H](C)CCCCC(=O)[O-] ZINC000814805949 586636143 /nfs/dbraw/zinc/63/61/43/586636143.db2.gz RJRYLYUYCKYJEO-NSHDSACASA-N -1 0 242.363 3.033 20 30 BGEDRM CCC(CC)NN=Cc1cccc(O)c1Cl ZINC000814851368 586638840 /nfs/dbraw/zinc/63/88/40/586638840.db2.gz LABKUFZOWMRYRZ-UHFFFAOYSA-N -1 0 240.734 3.158 20 30 BGEDRM CC(CCCCCCC(=O)[O-])=NOCC(C)C ZINC000814884001 586642673 /nfs/dbraw/zinc/64/26/73/586642673.db2.gz LIZWKOBAXISAGR-UHFFFAOYSA-N -1 0 243.347 3.460 20 30 BGEDRM Cc1cc(C)c(C(=O)[O-])cc1C=NOCC(C)C ZINC000814884129 586642501 /nfs/dbraw/zinc/64/25/01/586642501.db2.gz OXCIJRJYPAVERK-UHFFFAOYSA-N -1 0 249.310 3.008 20 30 BGEDRM CC(=NOCC(C)C)[C@H](C)CCCCC(=O)[O-] ZINC000814884177 586642619 /nfs/dbraw/zinc/64/26/19/586642619.db2.gz PLSXLKPCUGFJQQ-LLVKDONJSA-N -1 0 243.347 3.316 20 30 BGEDRM CC(=NOCC(C)C)[C@@H](C)CCCCC(=O)[O-] ZINC000814884178 586642532 /nfs/dbraw/zinc/64/25/32/586642532.db2.gz PLSXLKPCUGFJQQ-NSHDSACASA-N -1 0 243.347 3.316 20 30 BGEDRM CC(C)CON=Cc1cccc(O)c1Cl ZINC000814884262 586642546 /nfs/dbraw/zinc/64/25/46/586642546.db2.gz SWRXNZSFIXVVBO-UHFFFAOYSA-N -1 0 227.691 3.052 20 30 BGEDRM CC(CCCCCCC(=O)[O-])=NNCC(C)C ZINC000814892036 586643811 /nfs/dbraw/zinc/64/38/11/586643811.db2.gz HCZIASSTFVIHTO-UHFFFAOYSA-N -1 0 242.363 3.033 20 30 BGEDRM O=C([O-])c1cccc(C=NOC2CCCCC2)c1 ZINC000814909825 586648786 /nfs/dbraw/zinc/64/87/86/586648786.db2.gz LFTHRWQLNQWMHM-UHFFFAOYSA-N -1 0 247.294 3.068 20 30 BGEDRM CC[C@@H](C)NN=C(C)CCCCCCC(=O)[O-] ZINC000814913182 586649741 /nfs/dbraw/zinc/64/97/41/586649741.db2.gz IXEODWZZCTWCGA-LLVKDONJSA-N -1 0 242.363 3.176 20 30 BGEDRM CC[C@H](C)NN=C(C)CCCCCCC(=O)[O-] ZINC000814913183 586649899 /nfs/dbraw/zinc/64/98/99/586649899.db2.gz IXEODWZZCTWCGA-NSHDSACASA-N -1 0 242.363 3.176 20 30 BGEDRM CC[C@@H](C)NN=C(C)[C@H](C)CCCCC(=O)[O-] ZINC000814913224 584916258 /nfs/dbraw/zinc/91/62/58/584916258.db2.gz JFISZWXTUHNROL-GHMZBOCLSA-N -1 0 242.363 3.032 20 30 BGEDRM CC[C@H](C)NN=C(C)[C@H](C)CCCCC(=O)[O-] ZINC000814913225 584916208 /nfs/dbraw/zinc/91/62/08/584916208.db2.gz JFISZWXTUHNROL-MNOVXSKESA-N -1 0 242.363 3.032 20 30 BGEDRM CC[C@H](C)NN=C(C)[C@@H](C)CCCCC(=O)[O-] ZINC000814913226 584916124 /nfs/dbraw/zinc/91/61/24/584916124.db2.gz JFISZWXTUHNROL-QWRGUYRKSA-N -1 0 242.363 3.032 20 30 BGEDRM CC[C@@H](C)NN=C(C)[C@@H](C)CCCCC(=O)[O-] ZINC000814913229 584916175 /nfs/dbraw/zinc/91/61/75/584916175.db2.gz JFISZWXTUHNROL-WDEREUQCSA-N -1 0 242.363 3.032 20 30 BGEDRM CC(=NOC1CCC1)[C@@H](C)CCCCC(=O)[O-] ZINC000814936232 586654697 /nfs/dbraw/zinc/65/46/97/586654697.db2.gz GEQNTKPBANBGPV-JTQLQIEISA-N -1 0 241.331 3.213 20 30 BGEDRM CC(=NOC1CCC1)[C@H](C)CCCCC(=O)[O-] ZINC000814936233 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246.310 3.219 20 30 BGEDRM CCC(N=Nc1ccccc1C(=O)[O-])[C@H]1C[C@@H]1C ZINC000841614498 587959687 /nfs/dbraw/zinc/95/96/87/587959687.db2.gz OEJZNVFYHCLBHT-ONGXEEELSA-N -1 0 246.310 3.219 20 30 BGEDRM C=C(Cl)C[NH2+][C@H](C)c1ccc(Cl)cc1O ZINC000841749758 587973801 /nfs/dbraw/zinc/97/38/01/587973801.db2.gz QARHIDMZCJAYEQ-MRVPVSSYSA-N -1 0 246.137 3.449 20 30 BGEDRM C=C(Cl)C[NH2+][C@@H](C)c1ccc(Cl)cc1O ZINC000841749759 587973655 /nfs/dbraw/zinc/97/36/55/587973655.db2.gz QARHIDMZCJAYEQ-QMMMGPOBSA-N -1 0 246.137 3.449 20 30 BGEDRM CCCON=C(C)[C@@H](C)CCCCC(=O)[O-] ZINC000842550560 584951645 /nfs/dbraw/zinc/95/16/45/584951645.db2.gz HZBJVNCTCKPZEL-JTQLQIEISA-N -1 0 229.320 3.070 20 30 BGEDRM CCCON=C(C)[C@H](C)CCCCC(=O)[O-] ZINC000842550569 584951629 /nfs/dbraw/zinc/95/16/29/584951629.db2.gz HZBJVNCTCKPZEL-SNVBAGLBSA-N -1 0 229.320 3.070 20 30 BGEDRM CCCON=C(C)CCCCCCC(=O)[O-] ZINC000842550900 588041523 /nfs/dbraw/zinc/04/15/23/588041523.db2.gz LYPSQBPKSZTQAM-UHFFFAOYSA-N -1 0 229.320 3.214 20 30 BGEDRM C=C[C@@H](C)ONC(=O)Nc1ccc(CC)c(C)c1 ZINC000844600711 588207457 /nfs/dbraw/zinc/20/74/57/588207457.db2.gz HJOLEHLOJOCAMJ-LLVKDONJSA-N -1 0 248.326 3.185 20 30 BGEDRM C=C[C@H](C)ONC(=O)Nc1ccc(CC)c(C)c1 ZINC000844600713 588207334 /nfs/dbraw/zinc/20/73/34/588207334.db2.gz HJOLEHLOJOCAMJ-NSHDSACASA-N -1 0 248.326 3.185 20 30 BGEDRM C=C[C@H](C)ONC(=O)Nc1ccc(C2CC2)cc1 ZINC000844604178 588207797 /nfs/dbraw/zinc/20/77/97/588207797.db2.gz OOQZQZVRIVHLNA-JTQLQIEISA-N -1 0 246.310 3.192 20 30 BGEDRM C=C[C@@H](C)ONC(=O)Nc1ccc(C2CC2)cc1 ZINC000844604179 588207808 /nfs/dbraw/zinc/20/78/08/588207808.db2.gz OOQZQZVRIVHLNA-SNVBAGLBSA-N -1 0 246.310 3.192 20 30 BGEDRM C=C(C)CON=C(C)c1cc(C(=O)[O-])ccc1C ZINC000844617735 588208093 /nfs/dbraw/zinc/20/80/93/588208093.db2.gz AHCVKBNOBYTNNH-UHFFFAOYSA-N -1 0 247.294 3.010 20 30 BGEDRM C=C(C)CON=C(C)[C@H](C)CCCCC(=O)[O-] ZINC000844619401 588209145 /nfs/dbraw/zinc/20/91/45/588209145.db2.gz DBODMDZPLUIPBF-LLVKDONJSA-N -1 0 241.331 3.236 20 30 BGEDRM C=C(C)CON=C(C)[C@@H](C)CCCCC(=O)[O-] ZINC000844619402 588209209 /nfs/dbraw/zinc/20/92/09/588209209.db2.gz DBODMDZPLUIPBF-NSHDSACASA-N -1 0 241.331 3.236 20 30 BGEDRM C=C(C)CON=C(C)CCCCCCC(=O)[O-] ZINC000844619521 588209016 /nfs/dbraw/zinc/20/90/16/588209016.db2.gz GUAVNRQLEOHIPF-UHFFFAOYSA-N -1 0 241.331 3.380 20 30 BGEDRM C=C[C@@H](C)ON=C(C)CCCCCCC(=O)[O-] ZINC000844620769 645343491 /nfs/dbraw/zinc/34/34/91/645343491.db2.gz PIRJDWPABQKCTB-GFCCVEGCSA-N -1 0 241.331 3.379 20 30 BGEDRM C=C[C@H](C)ON=C(C)CCCCCCC(=O)[O-] ZINC000844620770 645343258 /nfs/dbraw/zinc/34/32/58/645343258.db2.gz PIRJDWPABQKCTB-LBPRGKRZSA-N -1 0 241.331 3.379 20 30 BGEDRM C=C[C@@H](C)ON=C(C)[C@H](C)CCCCC(=O)[O-] ZINC000844621018 588209530 /nfs/dbraw/zinc/20/95/30/588209530.db2.gz UETIUKHIVSHVTE-GHMZBOCLSA-N -1 0 241.331 3.235 20 30 BGEDRM C=C[C@H](C)ON=C(C)[C@H](C)CCCCC(=O)[O-] ZINC000844621020 588209570 /nfs/dbraw/zinc/20/95/70/588209570.db2.gz UETIUKHIVSHVTE-MNOVXSKESA-N -1 0 241.331 3.235 20 30 BGEDRM C=C[C@H](C)ON=C(C)[C@@H](C)CCCCC(=O)[O-] ZINC000844621021 588209323 /nfs/dbraw/zinc/20/93/23/588209323.db2.gz UETIUKHIVSHVTE-QWRGUYRKSA-N -1 0 241.331 3.235 20 30 BGEDRM C=C[C@@H](C)ON=C(C)[C@@H](C)CCCCC(=O)[O-] ZINC000844621023 588209413 /nfs/dbraw/zinc/20/94/13/588209413.db2.gz UETIUKHIVSHVTE-WDEREUQCSA-N -1 0 241.331 3.235 20 30 BGEDRM C=C[C@H](C)ON=C(CC)c1ccc(C(=O)[O-])cc1 ZINC000844621473 588209593 /nfs/dbraw/zinc/20/95/93/588209593.db2.gz HTSROOCWNIBVMN-JTQLQIEISA-N -1 0 247.294 3.090 20 30 BGEDRM C=C[C@@H](C)ON=C(CC)c1ccc(C(=O)[O-])cc1 ZINC000844621474 588209478 /nfs/dbraw/zinc/20/94/78/588209478.db2.gz HTSROOCWNIBVMN-SNVBAGLBSA-N -1 0 247.294 3.090 20 30 BGEDRM Cc1c(N=NC2CC[C@@H](C)C2)cccc1C(=O)[O-] ZINC000844622271 588209783 /nfs/dbraw/zinc/20/97/83/588209783.db2.gz BNFVWOGTEHIFSG-SECBINFHSA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NC2CC[C@H](C)C2)cccc1C(=O)[O-] ZINC000844622272 588209924 /nfs/dbraw/zinc/20/99/24/588209924.db2.gz BNFVWOGTEHIFSG-VIFPVBQESA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NC2CCC2(C)C)cccc1C(=O)[O-] ZINC000844622497 588210349 /nfs/dbraw/zinc/21/03/49/588210349.db2.gz DOKHRCCIGGYBFO-UHFFFAOYSA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NC2C[C@@H](C)[C@@H]2C)cccc1C(=O)[O-] ZINC000844622757 588210457 /nfs/dbraw/zinc/21/04/57/588210457.db2.gz IPSPDUZCUPIRML-BDAKNGLRSA-N -1 0 246.310 3.137 20 30 BGEDRM Cc1c(N=NC2C[C@H](C)[C@H]2C)cccc1C(=O)[O-] ZINC000844622774 588210258 /nfs/dbraw/zinc/21/02/58/588210258.db2.gz IPSPDUZCUPIRML-DTWKUNHWSA-N -1 0 246.310 3.137 20 30 BGEDRM Cc1c(N=NC2C[C@H](C)[C@@H]2C)cccc1C(=O)[O-] ZINC000844622777 588210129 /nfs/dbraw/zinc/21/01/29/588210129.db2.gz IPSPDUZCUPIRML-IUCAKERBSA-N -1 0 246.310 3.137 20 30 BGEDRM Cc1c(N=NC2C[C@@H](C)[C@H]2C)cccc1C(=O)[O-] ZINC000844622780 588210347 /nfs/dbraw/zinc/21/03/47/588210347.db2.gz IPSPDUZCUPIRML-RKDXNWHRSA-N -1 0 246.310 3.137 20 30 BGEDRM Cc1c(N=NC2CC(C)(C)C2)cccc1C(=O)[O-] ZINC000844622866 588210141 /nfs/dbraw/zinc/21/01/41/588210141.db2.gz IQWGAFVIZHKLDQ-UHFFFAOYSA-N -1 0 246.310 3.281 20 30 BGEDRM CCC(N=Nc1cccc(C(=O)[O-])c1C)C1CC1 ZINC000844622874 588210169 /nfs/dbraw/zinc/21/01/69/588210169.db2.gz DUMCXBXRSDCBNC-UHFFFAOYSA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NCC(C)(C)C)cccc1C(=O)[O-] ZINC000844623052 588210354 /nfs/dbraw/zinc/21/03/54/588210354.db2.gz HIRBACHINAPGNY-UHFFFAOYSA-N -1 0 234.299 3.137 20 30 BGEDRM CC[C@H]1CCC1N=Nc1cccc(C(=O)[O-])c1C ZINC000844623116 588210122 /nfs/dbraw/zinc/21/01/22/588210122.db2.gz KVOXQLGMTIQWRR-JTQLQIEISA-N -1 0 246.310 3.281 20 30 BGEDRM CC[C@@H]1CCC1N=Nc1cccc(C(=O)[O-])c1C ZINC000844623117 588210432 /nfs/dbraw/zinc/21/04/32/588210432.db2.gz KVOXQLGMTIQWRR-SNVBAGLBSA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NC(C)C2CCC2)cccc1C(=O)[O-] ZINC000844623272 588210454 /nfs/dbraw/zinc/21/04/54/588210454.db2.gz IPLRFZFBWXWMOE-UHFFFAOYSA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NCC2CCCC2)cccc1C(=O)[O-] ZINC000844623424 588210373 /nfs/dbraw/zinc/21/03/73/588210373.db2.gz KCUFHTOMKBGOMQ-UHFFFAOYSA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NC2CCC[C@H]2C)cccc1C(=O)[O-] ZINC000844623858 588210747 /nfs/dbraw/zinc/21/07/47/588210747.db2.gz NOCXRKQSGLARQI-SECBINFHSA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NC2CCC[C@@H]2C)cccc1C(=O)[O-] ZINC000844623859 588210749 /nfs/dbraw/zinc/21/07/49/588210749.db2.gz NOCXRKQSGLARQI-VIFPVBQESA-N -1 0 246.310 3.281 20 30 BGEDRM CCCCCN=Nc1cccc(C(=O)[O-])c1C ZINC000844624262 588210816 /nfs/dbraw/zinc/21/08/16/588210816.db2.gz OZCVFUXOYAORBQ-UHFFFAOYSA-N -1 0 234.299 3.281 20 30 BGEDRM C=C[C@H](C)ON=C(C)c1cc(C(=O)[O-])ccc1C ZINC000844624284 588210858 /nfs/dbraw/zinc/21/08/58/588210858.db2.gz HVMLNANVJLSHDB-JTQLQIEISA-N -1 0 247.294 3.008 20 30 BGEDRM C=C[C@@H](C)ON=C(C)c1cc(C(=O)[O-])ccc1C ZINC000844624309 588210646 /nfs/dbraw/zinc/21/06/46/588210646.db2.gz HVMLNANVJLSHDB-SNVBAGLBSA-N -1 0 247.294 3.008 20 30 BGEDRM Cc1c(N=NC2CC3(CC3)C2)cccc1C(=O)[O-] ZINC000844624330 588210674 /nfs/dbraw/zinc/21/06/74/588210674.db2.gz WHJYYROUBHKYIP-UHFFFAOYSA-N -1 0 244.294 3.035 20 30 BGEDRM Cc1c(N=NCCCC2CC2)cccc1C(=O)[O-] ZINC000844624373 588210676 /nfs/dbraw/zinc/21/06/76/588210676.db2.gz WXEJUUZKUSXMOG-UHFFFAOYSA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NCC2(C)CCC2)cccc1C(=O)[O-] ZINC000844624415 588210765 /nfs/dbraw/zinc/21/07/65/588210765.db2.gz XTBIWMIYGBTGBL-UHFFFAOYSA-N -1 0 246.310 3.281 20 30 BGEDRM Cc1c(N=NC(C)CC2CC2)cccc1C(=O)[O-] ZINC000844624905 588211290 /nfs/dbraw/zinc/21/12/90/588211290.db2.gz TURDGJWSRSRDKX-UHFFFAOYSA-N -1 0 246.310 3.281 20 30 BGEDRM C=CCCC(C)N=Nc1cccc(C(=O)[O-])c1C ZINC000844625227 643467545 /nfs/dbraw/zinc/46/75/45/643467545.db2.gz WXDRKKHNGACDKM-UHFFFAOYSA-N -1 0 246.310 3.447 20 30 BGEDRM CC[C@@H](C)CN=Nc1cccc(C(=O)[O-])c1C ZINC000844625349 588211272 /nfs/dbraw/zinc/21/12/72/588211272.db2.gz ZOALZJUMAWSDPG-SECBINFHSA-N -1 0 234.299 3.137 20 30 BGEDRM CC[C@H](C)CN=Nc1cccc(C(=O)[O-])c1C ZINC000844625350 588211117 /nfs/dbraw/zinc/21/11/17/588211117.db2.gz ZOALZJUMAWSDPG-VIFPVBQESA-N -1 0 234.299 3.137 20 30 BGEDRM Cc1c(N=NC2=CC(C)CC2)cccc1C(=O)[O-] ZINC000844626700 588211509 /nfs/dbraw/zinc/21/15/09/588211509.db2.gz AZFFTMLEBMWHHV-UHFFFAOYSA-N -1 0 244.294 3.201 20 30 BGEDRM CCCC(C)N=Nc1cccc(C(=O)[O-])c1C ZINC000844626769 588211706 /nfs/dbraw/zinc/21/17/06/588211706.db2.gz COEDYMMNMMIZRS-UHFFFAOYSA-N -1 0 234.299 3.281 20 30 BGEDRM CCC(CC)N=Nc1cccc(C(=O)[O-])c1C ZINC000844627199 588211532 /nfs/dbraw/zinc/21/15/32/588211532.db2.gz HGJUMKPKWOPVEA-UHFFFAOYSA-N -1 0 234.299 3.281 20 30 BGEDRM Cc1c(N=NC2CCCCC2)cccc1C(=O)[O-] ZINC000844627456 588211407 /nfs/dbraw/zinc/21/14/07/588211407.db2.gz MVFQZSZLUKHFIK-UHFFFAOYSA-N -1 0 246.310 3.425 20 30 BGEDRM Cc1c(N=NC(C)C(C)C)cccc1C(=O)[O-] ZINC000844627716 588211724 /nfs/dbraw/zinc/21/17/24/588211724.db2.gz PATSACBHCFEMKO-UHFFFAOYSA-N -1 0 234.299 3.137 20 30 BGEDRM Cc1c(N=NCCC(C)C)cccc1C(=O)[O-] ZINC000844627750 588211610 /nfs/dbraw/zinc/21/16/10/588211610.db2.gz QGRFAFSYXHJDTR-UHFFFAOYSA-N -1 0 234.299 3.137 20 30 BGEDRM Cc1c(N=NC2CCCC2)cccc1C(=O)[O-] ZINC000844628064 588211563 /nfs/dbraw/zinc/21/15/63/588211563.db2.gz XDRWWPXEYQLEMB-UHFFFAOYSA-N -1 0 232.283 3.035 20 30 BGEDRM C=C(C)CO[N-]C(=O)/C(F)=C/C1CCCCC1 ZINC000846534180 588270966 /nfs/dbraw/zinc/27/09/66/588270966.db2.gz VPWLWODSUSFYNU-WQLSENKSSA-N -1 0 241.306 3.044 20 30 BGEDRM C=C(C)CO[N-]C(=O)/C(F)=C\C1CCCCC1 ZINC000846534181 588270805 /nfs/dbraw/zinc/27/08/05/588270805.db2.gz VPWLWODSUSFYNU-XYOKQWHBSA-N -1 0 241.306 3.044 20 30 BGEDRM C=C(C)CO[N-]C(=O)[C@H](c1ccccc1)C(C)C ZINC000846538045 588272172 /nfs/dbraw/zinc/27/21/72/588272172.db2.gz RQBGPYHYMGOEGP-AWEZNQCLSA-N -1 0 247.338 3.050 20 30 BGEDRM C=C(C)CO[N-]C(=O)[C@@H](c1ccccc1)C(C)C ZINC000846538048 588272113 /nfs/dbraw/zinc/27/21/13/588272113.db2.gz RQBGPYHYMGOEGP-CQSZACIVSA-N -1 0 247.338 3.050 20 30 BGEDRM C=C(C)CO[N-]C(=O)[C@@H](CCC)c1ccccc1 ZINC000846540612 588272811 /nfs/dbraw/zinc/27/28/11/588272811.db2.gz CZZRWIMFELSDDB-AWEZNQCLSA-N -1 0 247.338 3.194 20 30 BGEDRM C=C(C)CO[N-]C(=O)[C@H](CCC)c1ccccc1 ZINC000846540613 588272800 /nfs/dbraw/zinc/27/28/00/588272800.db2.gz CZZRWIMFELSDDB-CQSZACIVSA-N -1 0 247.338 3.194 20 30 BGEDRM C=C[C@H](C)O[N-]C(=O)[C@H](CCC)c1ccccc1 ZINC000846541807 588272986 /nfs/dbraw/zinc/27/29/86/588272986.db2.gz NIBMCFHSBMAEKN-GXTWGEPZSA-N -1 0 247.338 3.193 20 30 BGEDRM C=C[C@H](C)O[N-]C(=O)[C@@H](CCC)c1ccccc1 ZINC000846541808 588272912 /nfs/dbraw/zinc/27/29/12/588272912.db2.gz NIBMCFHSBMAEKN-JSGCOSHPSA-N -1 0 247.338 3.193 20 30 BGEDRM C=C[C@@H](C)O[N-]C(=O)[C@@H](CCC)c1ccccc1 ZINC000846541809 588272984 /nfs/dbraw/zinc/27/29/84/588272984.db2.gz NIBMCFHSBMAEKN-OCCSQVGLSA-N -1 0 247.338 3.193 20 30 BGEDRM C=C[C@@H](C)O[N-]C(=O)[C@H](CCC)c1ccccc1 ZINC000846541810 588273011 /nfs/dbraw/zinc/27/30/11/588273011.db2.gz NIBMCFHSBMAEKN-TZMCWYRMSA-N -1 0 247.338 3.193 20 30 BGEDRM C=C[C@H](C)O[N-]C(=O)[C@@H](c1ccccc1)C(C)C ZINC000846545571 588273818 /nfs/dbraw/zinc/27/38/18/588273818.db2.gz HRKFEVBEXRJJAD-GXTWGEPZSA-N -1 0 247.338 3.049 20 30 BGEDRM C=C[C@H](C)O[N-]C(=O)[C@H](c1ccccc1)C(C)C ZINC000846545572 582656035 /nfs/dbraw/zinc/65/60/35/582656035.db2.gz HRKFEVBEXRJJAD-JSGCOSHPSA-N -1 0 247.338 3.049 20 30 BGEDRM C=C[C@@H](C)O[N-]C(=O)[C@H](c1ccccc1)C(C)C ZINC000846545574 582656021 /nfs/dbraw/zinc/65/60/21/582656021.db2.gz HRKFEVBEXRJJAD-OCCSQVGLSA-N -1 0 247.338 3.049 20 30 BGEDRM C=C[C@@H](C)O[N-]C(=O)[C@@H](c1ccccc1)C(C)C ZINC000846545575 582656188 /nfs/dbraw/zinc/65/61/88/582656188.db2.gz HRKFEVBEXRJJAD-TZMCWYRMSA-N -1 0 247.338 3.049 20 30 BGEDRM C=C[C@H](C)O[N-]C(=O)/C(F)=C/C1CCCCC1 ZINC000846556065 588277130 /nfs/dbraw/zinc/27/71/30/588277130.db2.gz YADLUHVXHIGJJR-JMZICWNOSA-N -1 0 241.306 3.042 20 30 BGEDRM C=C[C@H](C)O[N-]C(=O)/C(F)=C\C1CCCCC1 ZINC000846556066 588277259 /nfs/dbraw/zinc/27/72/59/588277259.db2.gz YADLUHVXHIGJJR-LZAIMSLLSA-N -1 0 241.306 3.042 20 30 BGEDRM C=C[C@@H](C)O[N-]C(=O)/C(F)=C\C1CCCCC1 ZINC000846556067 588277315 /nfs/dbraw/zinc/27/73/15/588277315.db2.gz YADLUHVXHIGJJR-QSARLWQPSA-N -1 0 241.306 3.042 20 30 BGEDRM C=C[C@@H](C)O[N-]C(=O)/C(F)=C/C1CCCCC1 ZINC000846556068 588277233 /nfs/dbraw/zinc/27/72/33/588277233.db2.gz YADLUHVXHIGJJR-WJEYQPDNSA-N -1 0 241.306 3.042 20 30 BGEDRM CCCC(CC)N=Nc1ccc(CC(=O)[O-])cc1 ZINC000848414107 588381246 /nfs/dbraw/zinc/38/12/46/588381246.db2.gz JJDIZMYQIRADNP-UHFFFAOYSA-N -1 0 248.326 3.292 20 30 BGEDRM CC(C)CCCN=Nc1ccc(CC(=O)[O-])cc1 ZINC000848414345 588381113 /nfs/dbraw/zinc/38/11/13/588381113.db2.gz MKGSEXKIMVCXEG-UHFFFAOYSA-N -1 0 248.326 3.148 20 30 BGEDRM CC[C@@H](C)CCN=Nc1ccc(CC(=O)[O-])cc1 ZINC000848414558 588380989 /nfs/dbraw/zinc/38/09/89/588380989.db2.gz OZOJLMMQVLKFDH-LLVKDONJSA-N -1 0 248.326 3.148 20 30 BGEDRM CC[C@H](C)CCN=Nc1ccc(CC(=O)[O-])cc1 ZINC000848414559 588381155 /nfs/dbraw/zinc/38/11/55/588381155.db2.gz OZOJLMMQVLKFDH-NSHDSACASA-N -1 0 248.326 3.148 20 30 BGEDRM CCCCCCN=Nc1ccc(CC(=O)[O-])cc1 ZINC000848414691 588381117 /nfs/dbraw/zinc/38/11/17/588381117.db2.gz BFKNEZDIGLAXHD-UHFFFAOYSA-N -1 0 248.326 3.292 20 30 BGEDRM C=CCCC(C)N=Nc1ccc(CC(=O)[O-])cc1 ZINC000848415148 588380799 /nfs/dbraw/zinc/38/07/99/588380799.db2.gz XSJHDSMNGIGPKG-UHFFFAOYSA-N -1 0 246.310 3.068 20 30 BGEDRM O=C([O-])Cc1ccc(N=NC2CCCCC2)cc1 ZINC000848415209 588381185 /nfs/dbraw/zinc/38/11/85/588381185.db2.gz JCNFBBJJMFNIEC-UHFFFAOYSA-N -1 0 246.310 3.046 20 30 BGEDRM CCCCC(C)N=Nc1ccc(CC(=O)[O-])cc1 ZINC000848415507 588381070 /nfs/dbraw/zinc/38/10/70/588381070.db2.gz MULNOLAUNPCJSM-UHFFFAOYSA-N -1 0 248.326 3.292 20 30 BGEDRM CCC[C@@H](C)CN=Nc1ccc(CC(=O)[O-])cc1 ZINC000848415804 588381112 /nfs/dbraw/zinc/38/11/12/588381112.db2.gz QHRJAIQBDWQVJY-LLVKDONJSA-N -1 0 248.326 3.148 20 30 BGEDRM CCC[C@H](C)CN=Nc1ccc(CC(=O)[O-])cc1 ZINC000848415807 588381107 /nfs/dbraw/zinc/38/11/07/588381107.db2.gz QHRJAIQBDWQVJY-NSHDSACASA-N -1 0 248.326 3.148 20 30 BGEDRM CCC(N=Nc1ccc(CC(=O)[O-])cc1)C(C)C ZINC000848415869 588380821 /nfs/dbraw/zinc/38/08/21/588380821.db2.gz RBHOUTYWTDBFRY-UHFFFAOYSA-N -1 0 248.326 3.148 20 30 BGEDRM CCC(CC)CN=Nc1ccc(CC(=O)[O-])cc1 ZINC000848415976 588381115 /nfs/dbraw/zinc/38/11/15/588381115.db2.gz UXCJOHRIPVZCBQ-UHFFFAOYSA-N -1 0 248.326 3.148 20 30 BGEDRM CC(C)(C)CCN=Nc1ccc(CC(=O)[O-])cc1 ZINC000848416090 588380907 /nfs/dbraw/zinc/38/09/07/588380907.db2.gz YMDMOFCWUMDLON-UHFFFAOYSA-N -1 0 248.326 3.148 20 30 BGEDRM CC[C@H](C)C(C)N=Nc1ccc(CC(=O)[O-])cc1 ZINC000848416107 588380919 /nfs/dbraw/zinc/38/09/19/588380919.db2.gz ZBUKKXAKBVKZBN-JTQLQIEISA-N -1 0 248.326 3.148 20 30 BGEDRM CC[C@@H](C)C(C)N=Nc1ccc(CC(=O)[O-])cc1 ZINC000848416108 588380793 /nfs/dbraw/zinc/38/07/93/588380793.db2.gz ZBUKKXAKBVKZBN-SNVBAGLBSA-N -1 0 248.326 3.148 20 30 BGEDRM CSCC1(CC/N=C\c2ccccc2O)CC1 ZINC000849169821 588459372 /nfs/dbraw/zinc/45/93/72/588459372.db2.gz GVZNFJIYUYHRSL-GDNBJRDFSA-N -1 0 249.379 3.344 20 30 BGEDRM CSCC1(CC/N=C/c2ccccc2O)CC1 ZINC000849169823 588459505 /nfs/dbraw/zinc/45/95/05/588459505.db2.gz GVZNFJIYUYHRSL-XNTDXEJSSA-N -1 0 249.379 3.344 20 30 BGEDRM C=CCCSCC/N=C/c1ccccc1O ZINC000849170262 588459255 /nfs/dbraw/zinc/45/92/55/588459255.db2.gz NDGHWCGSEDTTAW-SDNWHVSQSA-N -1 0 235.352 3.120 20 30 BGEDRM CC(C)(C)O[C@H]1C[C@H](/N=C\c2ccccc2O)C1 ZINC000852998313 588714966 /nfs/dbraw/zinc/71/49/66/588714966.db2.gz KLTHOYSBWZAZOX-VYTWAJQNSA-N -1 0 247.338 3.157 20 30 BGEDRM CC(C)(C)O[C@H]1C[C@H](/N=C/c2ccccc2O)C1 ZINC000852998315 588715036 /nfs/dbraw/zinc/71/50/36/588715036.db2.gz KLTHOYSBWZAZOX-ZAPZDABDSA-N -1 0 247.338 3.157 20 30 BGEDRM CO[C@@H](C/N=C/c1ccccc1O)C1CCCC1 ZINC000852998499 588714962 /nfs/dbraw/zinc/71/49/62/588714962.db2.gz NCKKBAJNNNUMRS-BMANGOCTSA-N -1 0 247.338 3.016 20 30 BGEDRM CO[C@@H](C/N=C\c1ccccc1O)C1CCCC1 ZINC000852998501 588714898 /nfs/dbraw/zinc/71/48/98/588714898.db2.gz NCKKBAJNNNUMRS-HEUOVEHFSA-N -1 0 247.338 3.016 20 30 BGEDRM CO[C@H](C/N=C/c1ccccc1O)C1CCCC1 ZINC000852998502 588715071 /nfs/dbraw/zinc/71/50/71/588715071.db2.gz NCKKBAJNNNUMRS-VGVSSDJJSA-N -1 0 247.338 3.016 20 30 BGEDRM CCSC1(C/N=C/c2ccccc2O)CC1 ZINC000852999179 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