smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)OC[C@@H](O)Cn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000863219 551551912 /nfs/dbraw/zinc/55/19/12/551551912.db2.gz CKJYQBGUVAJYCR-YYHOZUQHSA-N 0 0 505.373 2.043 40 30 KEEBRN CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc3oc(=O)ccc3c2)cc1 ZINC000001698336 551689622 /nfs/dbraw/zinc/68/96/22/551689622.db2.gz IQUYRTCVGLAKOT-XQNSMLJCSA-N 0 0 508.574 2.302 40 30 KEEBRN CCOc1ccc(-n2c(=O)/c(=C/c3ccc(C(=O)OC)cc3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1 ZINC000003255406 552324139 /nfs/dbraw/zinc/32/41/39/552324139.db2.gz XRVKFMQFRUJRLP-RGSHQYCDSA-N 0 0 503.580 2.210 40 30 KEEBRN N#CC(C#N)=c1s/c(=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(=O)n1-c1ccc(F)cc1 ZINC000003300264 552345630 /nfs/dbraw/zinc/34/56/30/552345630.db2.gz USHBLGVAVQHRIM-MFKUBSTISA-N 0 0 562.604 2.346 40 30 KEEBRN N#CC(C#N)=c1s/c(=C\c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(=O)n1-c1ccc(F)cc1 ZINC000003300266 552345672 /nfs/dbraw/zinc/34/56/72/552345672.db2.gz USHBLGVAVQHRIM-MYYYXRDXSA-N 0 0 562.604 2.346 40 30 KEEBRN N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3ccnc3)cc2)c1 ZINC000004147883 291748291 /nfs/dbraw/zinc/74/82/91/291748291.db2.gz IWQIZYZWKMUZKZ-FNAHDJPLSA-N 0 0 515.559 2.217 40 30 biogenic,in-vitro KEEBRN C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](CC(C)C)C(N)=O)=C[C@@H](NC(=O)c2ccccc2Br)[C@H]1OC(=O)NCC=C ZINC000004221611 552450306 /nfs/dbraw/zinc/45/03/06/552450306.db2.gz KABFNEKTQHELJD-SSGKUCQKSA-N 0 0 634.528 2.455 40 30 biogenic,in-vitro KEEBRN C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C=O)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O ZINC000004268201 552455065 /nfs/dbraw/zinc/45/50/65/552455065.db2.gz PYYXKWSPHKCMGX-CJDRDUEGSA-N 0 0 532.586 2.500 40 30 KEEBRN CCCCOC(=O)[C@@H]1C[C@H]2O[C@H]2C[C@@H]1C(=O)OCCOCCOC(=O)[C@@H]1C[C@H]2O[C@H]2C[C@@H]1C(=O)OCCCC ZINC000004722273 552472757 /nfs/dbraw/zinc/47/27/57/552472757.db2.gz MJDBSDYVGIQIRE-VKFXDHOHSA-N 0 0 554.633 2.363 40 30 KEEBRN CCCCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OCCOCCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OCCCC ZINC000004722274 552472771 /nfs/dbraw/zinc/47/27/71/552472771.db2.gz MJDBSDYVGIQIRE-BHXDCAKSSA-N 0 0 554.633 2.363 40 30 KEEBRN N#CCCOC[C@@H](OCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@H](COCCC#N)OCCC#N ZINC000004915613 552489316 /nfs/dbraw/zinc/48/93/16/552489316.db2.gz SIPCQLNTTKBLSF-UEQSERJNSA-N 0 0 500.556 2.042 40 30 KEEBRN N#CCCOC[C@@H](OCCC#N)[C@@H](OCCC#N)[C@H](OCCC#N)[C@@H](COCCC#N)OCCC#N ZINC000004915619 552489548 /nfs/dbraw/zinc/48/95/48/552489548.db2.gz SIPCQLNTTKBLSF-MOUTVQLLSA-N 0 0 500.556 2.042 40 30 KEEBRN CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NS(=O)(=O)c3ccccc3C#N)n2)cc1 ZINC000005397975 291740692 /nfs/dbraw/zinc/74/06/92/291740692.db2.gz LOOFYTUJWWDWRP-NEUULRRLSA-N 0 0 506.588 2.006 40 30 biogenic,in-vitro KEEBRN CC(=O)OC[C@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005537036 552504169 /nfs/dbraw/zinc/50/41/69/552504169.db2.gz WAAMLROLJKIBIZ-OOYIDZMOSA-N 0 0 520.560 2.224 40 30 KEEBRN CC(=O)OC[C@@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005537037 552504135 /nfs/dbraw/zinc/50/41/35/552504135.db2.gz WAAMLROLJKIBIZ-XZCBWCRCSA-N 0 0 520.560 2.224 40 30 KEEBRN CC(=O)OC[C@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005537043 552504172 /nfs/dbraw/zinc/50/41/72/552504172.db2.gz WAAMLROLJKIBIZ-MHMIHQHRSA-N 0 0 520.560 2.224 40 30 KEEBRN CC(=O)OC[C@@H]1O[C@@H](n2c3c(cc(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005537045 552504128 /nfs/dbraw/zinc/50/41/28/552504128.db2.gz WAAMLROLJKIBIZ-MFKCLSPESA-N 0 0 520.560 2.224 40 30 KEEBRN COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000005540511 552504452 /nfs/dbraw/zinc/50/44/52/552504452.db2.gz FDFMLBCOUKQNGT-FSZFSWJXSA-N 0 0 612.617 2.474 40 30 KEEBRN COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000005540514 552504379 /nfs/dbraw/zinc/50/43/79/552504379.db2.gz FDFMLBCOUKQNGT-VODKHDTNSA-N 0 0 612.617 2.474 40 30 KEEBRN COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000005540518 552504383 /nfs/dbraw/zinc/50/43/83/552504383.db2.gz FDFMLBCOUKQNGT-WHEQMZTLSA-N 0 0 612.617 2.474 40 30 KEEBRN COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1 ZINC000005540523 552504368 /nfs/dbraw/zinc/50/43/68/552504368.db2.gz FDFMLBCOUKQNGT-DZBYEKKFSA-N 0 0 612.617 2.474 40 30 KEEBRN CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005956171 552516950 /nfs/dbraw/zinc/51/69/50/552516950.db2.gz BRAOXIPLUVPZOV-POHUPDAJSA-N 0 0 508.549 2.270 40 30 KEEBRN CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005956172 552516891 /nfs/dbraw/zinc/51/68/91/552516891.db2.gz BRAOXIPLUVPZOV-ZSYZGHEHSA-N 0 0 508.549 2.270 40 30 KEEBRN CC(=O)OC[C@@H]1O[C@H](n2c(C)c(C)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005956174 552516926 /nfs/dbraw/zinc/51/69/26/552516926.db2.gz BRAOXIPLUVPZOV-MNVIUDHYSA-N 0 0 508.549 2.270 40 30 KEEBRN CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(C)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005956175 552516945 /nfs/dbraw/zinc/51/69/45/552516945.db2.gz BRAOXIPLUVPZOV-AHJNKEMKSA-N 0 0 508.549 2.270 40 30 KEEBRN CC(C)OC[C@H](O)Cn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000006015150 552519579 /nfs/dbraw/zinc/51/95/79/552519579.db2.gz CKJYQBGUVAJYCR-QYTSWLSZSA-N 0 0 505.373 2.043 40 30 KEEBRN CCc1nnc(N=NCc2cc(I)cc(I)c2OC)n1N ZINC000006860868 552975313 /nfs/dbraw/zinc/97/53/13/552975313.db2.gz MOVRCCHOWOCJSP-OMCISZLKSA-N 0 0 512.093 2.218 40 30 KEEBRN CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O ZINC000008234390 552985267 /nfs/dbraw/zinc/98/52/67/552985267.db2.gz QTQAWLPCGQOSGP-VKNBREQOSA-N 0 0 560.644 2.408 40 30 in-vitro KEEBRN CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(N)n1 ZINC000008584443 553080471 /nfs/dbraw/zinc/08/04/71/553080471.db2.gz AFZFFLVORLEPPO-HKXNAWGTSA-N 0 0 620.735 2.298 40 30 in-man KEEBRN Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008653576 553107996 /nfs/dbraw/zinc/10/79/96/553107996.db2.gz CTUJTVKFFGNKOR-PHRANEHHSA-N 0 0 538.498 2.464 40 30 KEEBRN Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008653578 553108103 /nfs/dbraw/zinc/10/81/03/553108103.db2.gz CTUJTVKFFGNKOR-UHOJPZGPSA-N 0 0 538.498 2.464 40 30 KEEBRN CCOc1cccc(CN=NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1O ZINC000008687888 553116867 /nfs/dbraw/zinc/11/68/67/553116867.db2.gz PAIAYOMMHNDUDO-KOEQRZSOSA-N 0 0 549.675 2.380 40 30 KEEBRN CC(=O)N[C@@H]1[C@@H](Oc2ccc(C(=O)/C=C/c3ccco3)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000011024164 553338411 /nfs/dbraw/zinc/33/84/11/553338411.db2.gz OQUGHBWMRWLNMR-MAGZKSAASA-N 0 0 543.525 2.211 40 30 KEEBRN CC(=O)N[C@H]1[C@@H](Oc2ccc(C(=O)/C=C/c3ccco3)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000011024165 553338444 /nfs/dbraw/zinc/33/84/44/553338444.db2.gz OQUGHBWMRWLNMR-GQBRZBHCSA-N 0 0 543.525 2.211 40 30 KEEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1OCC(N)=O ZINC000012531625 553386389 /nfs/dbraw/zinc/38/63/89/553386389.db2.gz QCTGSAYEUYFITP-ZVBGSRNCSA-N 0 0 515.342 2.241 40 30 KEEBRN COc1cc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(OC)c1OC(C)=O ZINC000012623296 553404339 /nfs/dbraw/zinc/40/43/39/553404339.db2.gz IGHVTONMVMQUDD-LPYMAVHISA-N 0 0 508.509 2.004 40 30 KEEBRN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000012664215 553412614 /nfs/dbraw/zinc/41/26/14/553412614.db2.gz FRVGSEGYMCIAHB-JOKVPPMLSA-N 0 0 525.646 2.297 40 30 KEEBRN C/C(=N\OCC(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)c1ccc2c(c1)OCO2 ZINC000012881347 553425414 /nfs/dbraw/zinc/42/54/14/553425414.db2.gz OCSMQVFUWUPZGX-FYHAJLKWSA-N 0 0 505.549 2.285 40 30 KEEBRN C/C(=N\OCC(=O)O[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)c1ccc2c(c1)OCO2 ZINC000012881362 553425424 /nfs/dbraw/zinc/42/54/24/553425424.db2.gz OCSMQVFUWUPZGX-JZCUADNKSA-N 0 0 505.549 2.285 40 30 KEEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000014359031 553513332 /nfs/dbraw/zinc/51/33/32/553513332.db2.gz VYJITHCCHLDXSE-GFBWLHLPSA-N 0 0 520.564 2.239 40 30 KEEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000014359033 553513324 /nfs/dbraw/zinc/51/33/24/553513324.db2.gz VYJITHCCHLDXSE-QNOMYKJPSA-N 0 0 520.564 2.239 40 30 KEEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000014359035 553513302 /nfs/dbraw/zinc/51/33/02/553513302.db2.gz VYJITHCCHLDXSE-YWQQNBBASA-N 0 0 520.564 2.239 40 30 KEEBRN COC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@H](C(=O)OC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O ZINC000015081195 553527614 /nfs/dbraw/zinc/52/76/14/553527614.db2.gz RJQULRSKQZVKEF-NWURDMQBSA-N 0 0 518.588 2.155 40 30 KEEBRN COC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H](C(=O)OC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O ZINC000015081199 553527607 /nfs/dbraw/zinc/52/76/07/553527607.db2.gz RJQULRSKQZVKEF-LEHCEWOHSA-N 0 0 518.588 2.155 40 30 KEEBRN N#Cc1cccc(NC(=O)N2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCCN4CCOCC4)cc3)C2)c1 ZINC000015672272 291748295 /nfs/dbraw/zinc/74/82/95/291748295.db2.gz HFVHUXPZOKAJRC-JWQCQUIFSA-N 0 0 507.591 2.056 40 30 biogenic,in-vitro KEEBRN C=CCOC(=O)N=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCCN1CCOCC1 ZINC000020504829 291732105 /nfs/dbraw/zinc/73/21/05/291732105.db2.gz IVMLHFJTDLPURJ-BTMGPYGNSA-N 0 0 536.695 2.132 40 30 biogenic,in-vitro KEEBRN N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(F)cc1 ZINC000025391865 553807583 /nfs/dbraw/zinc/80/75/83/553807583.db2.gz ZFRZIQMCCCYCHO-JAGIGGSZSA-N 0 0 501.486 2.001 40 30 KEEBRN CNN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)C(=NNC)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1 ZINC000028099918 553837735 /nfs/dbraw/zinc/83/77/35/553837735.db2.gz JNUXSNRWICAODT-XJKUVVHUSA-N 0 0 628.562 2.115 40 30 KEEBRN C=CCn1c(N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)nc2cc3c(cc2c1=O)OCCO3 ZINC000028556031 1066439486 /nfs/dbraw/zinc/43/94/86/1066439486.db2.gz QYPNUTUVECUUOU-UHFFFAOYSA-N 0 0 522.558 2.342 40 30 KEEBRN C=CCn1c(N2CCN(S(=O)(=O)c3cc(C)ccc3OC)CC2)nc2cc3c(cc2c1=O)OCCO3 ZINC000028558710 1066439493 /nfs/dbraw/zinc/43/94/93/1066439493.db2.gz 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C=C1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](CCCCCCCCC)OC1=O ZINC000077257536 553654935 /nfs/dbraw/zinc/65/49/35/553654935.db2.gz FVHOUXKYAQHQLA-YREWMZLJSA-N 0 0 539.714 2.322 40 30 biogenic,in-vitro KEEBRN C=C1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](CCCCCCCCC)OC1=O ZINC000077257537 553654912 /nfs/dbraw/zinc/65/49/12/553654912.db2.gz FVHOUXKYAQHQLA-GNHCGZDJSA-N 0 0 539.714 2.322 40 30 biogenic,in-vitro KEEBRN C=C1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](CCCCCCCCC)OC1=O ZINC000077257538 553654906 /nfs/dbraw/zinc/65/49/06/553654906.db2.gz FVHOUXKYAQHQLA-KZMLQJFXSA-N 0 0 539.714 2.322 40 30 biogenic,in-vitro KEEBRN CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]4(O)C3=CC(=O)[C@@H]2C[C@H]1O ZINC000078279649 1066440191 /nfs/dbraw/zinc/44/01/91/1066440191.db2.gz TXLUXHSVMYTTCI-FORVDKSSSA-N 0 0 522.679 2.425 40 30 biogenic,in-vitro KEEBRN CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H]2CCCCN2C1=O ZINC000085546289 553683521 /nfs/dbraw/zinc/68/35/21/553683521.db2.gz DYQZJCUKWTVTLH-RYIFMDQWSA-N 0 0 568.715 2.043 40 30 biogenic,in-vitro KEEBRN COC(=O)[C@H](Cc1ccccc1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1 ZINC000085907052 553691765 /nfs/dbraw/zinc/69/17/65/553691765.db2.gz WKOIITGIIRRQGT-YKFFMEEISA-N 0 0 596.721 2.486 40 30 KEEBRN COC(=O)[C@@H](Cc1ccccc1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1 ZINC000085907054 553691671 /nfs/dbraw/zinc/69/16/71/553691671.db2.gz WKOIITGIIRRQGT-ZPPSYVBNSA-N 0 0 596.721 2.486 40 30 KEEBRN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000085907065 553691709 /nfs/dbraw/zinc/69/17/09/553691709.db2.gz FXKBKGGAPRRXSX-XUZDPUINSA-N 0 0 525.646 2.297 40 30 KEEBRN C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@]1(O)C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O ZINC000095100267 553698230 /nfs/dbraw/zinc/69/82/30/553698230.db2.gz OICJJPULPAOUPO-GIOAEJDDSA-N 0 0 534.602 2.436 40 30 KEEBRN C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O ZINC000095100268 553698208 /nfs/dbraw/zinc/69/82/08/553698208.db2.gz OICJJPULPAOUPO-ZQYDZWOBSA-N 0 0 534.602 2.436 40 30 KEEBRN CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=NNC(N)=S)c1cc(S(=O)(=O)N(CC)CC)ccc1-2 ZINC000095117214 1066440833 /nfs/dbraw/zinc/44/08/33/1066440833.db2.gz CNNYAKOBUFIICA-UHFFFAOYSA-N 0 0 523.706 2.314 40 30 KEEBRN CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000095842878 553713855 /nfs/dbraw/zinc/71/38/55/553713855.db2.gz UPAIGGMQTARRMN-CSSCWBSHSA-N 0 0 539.625 2.407 40 30 in-vitro KEEBRN CCN1CCN(C(=O)/C(C#N)=c2/s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2-c2ccccc2)CC1 ZINC000096400383 553753721 /nfs/dbraw/zinc/75/37/21/553753721.db2.gz UICFQEOJRQOBMB-JAQJGPGCSA-N 0 0 510.566 2.168 40 30 KEEBRN N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(F)cc1 ZINC000096400387 553753649 /nfs/dbraw/zinc/75/36/49/553753649.db2.gz ZFRZIQMCCCYCHO-NXLXSZEBSA-N 0 0 501.486 2.001 40 30 KEEBRN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(Br)c(Br)c1O ZINC000097948473 553794104 /nfs/dbraw/zinc/79/41/04/553794104.db2.gz PSLZSIXTPPFJSA-SSDVNMTOSA-N 0 0 573.246 2.230 40 30 KEEBRN CON(C)S(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000097981032 553991656 /nfs/dbraw/zinc/99/16/56/553991656.db2.gz LBAQXPGAWHAEID-JUUUUTHISA-N 0 0 526.662 2.384 40 30 KEEBRN CON(C)S(=O)(=O)c1cccc(C(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000097981033 553991554 /nfs/dbraw/zinc/99/15/54/553991554.db2.gz LBAQXPGAWHAEID-WNIYRAMRSA-N 0 0 526.662 2.384 40 30 KEEBRN N#C/C(C(=O)N1CCCC1)=c1\s/c(=C\c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(=O)n1-c1ccccc1 ZINC000097981737 553996628 /nfs/dbraw/zinc/99/66/28/553996628.db2.gz JFYWSEDEOLVRJS-ZNYKMYKYSA-N 0 0 616.721 2.305 40 30 KEEBRN Cn1cnnc1Sc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000097981738 553996688 /nfs/dbraw/zinc/99/66/88/553996688.db2.gz HZKIUNGKOFCNRA-WAFZPUJNSA-N 0 0 559.633 2.212 40 30 KEEBRN N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C/c2cccc(Cl)c2Cl)c(=O)n1-c1ccc(F)cc1 ZINC000097981761 553996944 /nfs/dbraw/zinc/99/69/44/553996944.db2.gz OBLDEYGWLAEQMU-DLHBZIMTSA-N 0 0 547.439 2.296 40 30 KEEBRN N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(Cl)cc1 ZINC000097981768 553997024 /nfs/dbraw/zinc/99/70/24/553997024.db2.gz WBMGYBHOVQWDME-DZLBOJMASA-N 0 0 561.010 2.105 40 30 KEEBRN O=c1c(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(Sc2nnnn2-c2ccccc2)nc2ccccn21 ZINC000097984251 554015046 /nfs/dbraw/zinc/01/50/46/554015046.db2.gz RJDUHPLORSXCMM-OEAKJJBVSA-N 0 0 549.554 2.042 40 30 KEEBRN CCN1CCN(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2-c2ccccc2)CC1 ZINC000097993582 554031268 /nfs/dbraw/zinc/03/12/68/554031268.db2.gz UICFQEOJRQOBMB-XONZCVNRSA-N 0 0 510.566 2.168 40 30 KEEBRN COc1c(I)cc(I)cc1CN=Nc1nc(N(C)C)nc(N2CCOCC2)n1 ZINC000100036891 554191161 /nfs/dbraw/zinc/19/11/61/554191161.db2.gz TZVHMNHEOIWVEM-KEBDBYFISA-N 0 0 609.210 2.438 40 30 KEEBRN CC1(C)CC(=O)C(=CNCCN2CCN([C@@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)C(=O)C1 ZINC000100153791 554232197 /nfs/dbraw/zinc/23/21/97/554232197.db2.gz WZORBHYROOBBTP-HXUWFJFHSA-N 0 0 504.990 2.160 40 30 KEEBRN CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)C(=O)C1 ZINC000100153793 554232262 /nfs/dbraw/zinc/23/22/62/554232262.db2.gz WZORBHYROOBBTP-FQEVSTJZSA-N 0 0 504.990 2.160 40 30 KEEBRN CO[C@@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O ZINC000100154082 554232533 /nfs/dbraw/zinc/23/25/33/554232533.db2.gz QTQAWLPCGQOSGP-DVKIRIBLSA-N 0 0 560.644 2.408 40 30 KEEBRN CN(C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000100252220 554263159 /nfs/dbraw/zinc/26/31/59/554263159.db2.gz UIASIDKCVYBYNW-JJIBRWJFSA-N 0 0 503.581 2.269 40 30 KEEBRN Cn1cnnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-] ZINC000100269310 554268526 /nfs/dbraw/zinc/26/85/26/554268526.db2.gz ZXKFPBUVGPNGPF-WYMPLXKRSA-N 0 0 589.616 2.115 40 30 KEEBRN CNC(=O)[C@H](C)[C@H]1C(=O)C(=C([O-])C=CC(C)=C[C@H](C)[C@H]2O[C@]3(C)O[C@@H](C=C[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 ZINC000100303044 554291950 /nfs/dbraw/zinc/29/19/50/554291950.db2.gz KVTPRMVXYZKLIG-DJRCQCHBSA-N 0 0 600.709 2.460 40 30 in-vitro KEEBRN COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(N)=C(OC)C3=O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C ZINC000100365751 193903114 /nfs/dbraw/zinc/90/31/14/193903114.db2.gz HKZHTIOXLTVSKR-UHFFFAOYSA-N 0 0 520.498 2.406 40 30 KEEBRN NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000100421757 554385669 /nfs/dbraw/zinc/38/56/69/554385669.db2.gz PNHZVOHPFXJNPA-MFKUBSTISA-N 0 0 545.578 2.435 40 30 KEEBRN O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000100475885 554400922 /nfs/dbraw/zinc/40/09/22/554400922.db2.gz FFJRVWGURCNMQL-LGUFXXKBSA-N 0 0 545.618 2.040 40 30 KEEBRN CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2ccc3oc(=O)ccc3c2)cc1 ZINC000100491020 554402999 /nfs/dbraw/zinc/40/29/99/554402999.db2.gz IQUYRTCVGLAKOT-KQWNVCNZSA-N 0 0 508.574 2.302 40 30 KEEBRN CC(=O)NCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O ZINC000100497564 554404941 /nfs/dbraw/zinc/40/49/41/554404941.db2.gz LKULFXHPZSDOLA-OAQYLSRUSA-N 0 0 511.556 2.328 40 30 KEEBRN Cc1cc(C(=O)Oc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)ccc1[N+](=O)[O-] ZINC000100506959 554407798 /nfs/dbraw/zinc/40/77/98/554407798.db2.gz IZICKELCDDWMSB-WPWMEQJKSA-N 0 0 548.560 2.427 40 30 KEEBRN Cc1ccc(C(=O)Oc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1[N+](=O)[O-] ZINC000100506960 554407832 /nfs/dbraw/zinc/40/78/32/554407832.db2.gz NHJPEBJHUUJPOW-WPWMEQJKSA-N 0 0 548.560 2.427 40 30 KEEBRN CC(=O)N[C@H]1[C@@H](Oc2ccc(C(=O)/C=C/c3ccco3)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000100849133 554492149 /nfs/dbraw/zinc/49/21/49/554492149.db2.gz OQUGHBWMRWLNMR-XVZJEBPZSA-N 0 0 543.525 2.211 40 30 KEEBRN CC(=O)N[C@@H]1[C@@H](Oc2ccc(C(=O)/C=C/c3ccco3)cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000100849134 554492094 /nfs/dbraw/zinc/49/20/94/554492094.db2.gz OQUGHBWMRWLNMR-RFOKHJSASA-N 0 0 543.525 2.211 40 30 KEEBRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C(=N\O)c3ccccc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000100955106 554538929 /nfs/dbraw/zinc/53/89/29/554538929.db2.gz LGGWIFCVDQIBES-ZWCGCWBASA-N 0 0 559.524 2.081 40 30 KEEBRN CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(/C(=N\O)c3ccccc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000100955108 554538945 /nfs/dbraw/zinc/53/89/45/554538945.db2.gz LGGWIFCVDQIBES-VQJUMFNWSA-N 0 0 559.524 2.081 40 30 KEEBRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C(=N\O)c3ccccc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000100955111 554538877 /nfs/dbraw/zinc/53/88/77/554538877.db2.gz LGGWIFCVDQIBES-NIIPVMAPSA-N 0 0 559.524 2.081 40 30 KEEBRN CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(/C(=N\O)c3ccccc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000100955112 554539165 /nfs/dbraw/zinc/53/91/65/554539165.db2.gz LGGWIFCVDQIBES-CMFRFWNJSA-N 0 0 559.524 2.081 40 30 KEEBRN COc1ccc(-c2c(Br)c(SC)nc(S[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2C#N)cc1 ZINC000100955288 554539156 /nfs/dbraw/zinc/53/91/56/554539156.db2.gz SLPLREKTLVJSTM-IEKXTCBJSA-N 0 0 529.434 2.005 40 30 KEEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311273 554719467 /nfs/dbraw/zinc/71/94/67/554719467.db2.gz KVHGWWHZOLTQKZ-ZFUGZCFHSA-N 0 0 507.428 2.494 40 30 KEEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311275 554719425 /nfs/dbraw/zinc/71/94/25/554719425.db2.gz KVHGWWHZOLTQKZ-RYCSHZHPSA-N 0 0 507.428 2.494 40 30 KEEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311276 554719464 /nfs/dbraw/zinc/71/94/64/554719464.db2.gz KVHGWWHZOLTQKZ-XUAZZVRSSA-N 0 0 507.428 2.494 40 30 KEEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311277 554719407 /nfs/dbraw/zinc/71/94/07/554719407.db2.gz KVHGWWHZOLTQKZ-CULMNYCNSA-N 0 0 507.428 2.494 40 30 KEEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000101317894 554725137 /nfs/dbraw/zinc/72/51/37/554725137.db2.gz DMKLFHSAMJNWNC-GTBJWYNWSA-N 0 0 551.428 2.417 40 30 KEEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000101317897 554725143 /nfs/dbraw/zinc/72/51/43/554725143.db2.gz DMKLFHSAMJNWNC-QURIBOAPSA-N 0 0 551.428 2.417 40 30 KEEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000101317898 554725176 /nfs/dbraw/zinc/72/51/76/554725176.db2.gz DMKLFHSAMJNWNC-NWCBFNCISA-N 0 0 551.428 2.417 40 30 KEEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000101317899 554725222 /nfs/dbraw/zinc/72/52/22/554725222.db2.gz DMKLFHSAMJNWNC-LFCDXNAJSA-N 0 0 551.428 2.417 40 30 KEEBRN COc1ccc(C=c2sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2)C=3C(N)=O)cc1 ZINC000101461692 554778730 /nfs/dbraw/zinc/77/87/30/554778730.db2.gz KUNRWDQXJRHPSZ-PLJYQOKSSA-N 0 0 539.613 2.199 40 30 KEEBRN COc1ccc(C=c2sc3n(c2=O)C(N)=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2)C=3C(N)=O)cc1 ZINC000101461694 554778709 /nfs/dbraw/zinc/77/87/09/554778709.db2.gz KUNRWDQXJRHPSZ-GTRUEHEQSA-N 0 0 539.613 2.199 40 30 KEEBRN CCOC(=O)c1ccc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000101588546 554801699 /nfs/dbraw/zinc/80/16/99/554801699.db2.gz KVHPWTYOQFLWDY-LKTFVCNLSA-N 0 0 517.585 2.373 40 30 KEEBRN COc1cc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc(OC)c1OC ZINC000101663613 554822117 /nfs/dbraw/zinc/82/21/17/554822117.db2.gz OLBVCMYKIIQLQT-UHFFFAOYSA-N 0 0 554.610 2.478 40 30 biogenic,in-vitro KEEBRN CN(C)S(=O)(=O)c1cccc(N=C2SCCCN2c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 ZINC000102892693 555128968 /nfs/dbraw/zinc/12/89/68/555128968.db2.gz JCEXUWHUKLCIOS-BZZOAKBMSA-N 0 0 514.633 2.048 40 30 KEEBRN CC(=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)/C(C)=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000102926024 555150442 /nfs/dbraw/zinc/15/04/42/555150442.db2.gz CIQAEASHBZBBOF-RYQLWAFASA-N 0 0 598.802 2.212 40 30 KEEBRN COc1ccc(/C(C)=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c(OC)c1 ZINC000102932301 555159907 /nfs/dbraw/zinc/15/99/07/555159907.db2.gz WGIAKRIXOZCROM-OVVQPSECSA-N 0 0 563.702 2.272 40 30 KEEBRN CC(=O)OCc1cc(C(C)N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OC(C)=O ZINC000102937095 555165123 /nfs/dbraw/zinc/16/51/23/555165123.db2.gz WEPCIOFJIWYSKB-BUVRLJJBSA-N 0 0 534.547 2.440 40 30 KEEBRN N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1-c1ccccc1F ZINC000102962945 555179224 /nfs/dbraw/zinc/17/92/24/555179224.db2.gz SRCQNZHRIBSPDF-WPEHYEBFSA-N 0 0 546.546 2.008 40 30 KEEBRN N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C\c2ccc(C(F)(F)F)cc2)c(=O)n1-c1ccccc1F ZINC000102962946 555179165 /nfs/dbraw/zinc/17/91/65/555179165.db2.gz SRCQNZHRIBSPDF-MZGRUVDNSA-N 0 0 546.546 2.008 40 30 KEEBRN CCc1ccc(-n2c(=O)/c(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(/C#N)C(=O)NC(C)C)cc1 ZINC000102963501 555179546 /nfs/dbraw/zinc/17/95/46/555179546.db2.gz MMBYEJWCAFGYFS-SQLIVYMWSA-N 0 0 547.637 2.234 40 30 KEEBRN CCc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(/C#N)C(=O)NC(C)C)cc1 ZINC000102963503 555179526 /nfs/dbraw/zinc/17/95/26/555179526.db2.gz MMBYEJWCAFGYFS-GWITXWKISA-N 0 0 547.637 2.234 40 30 KEEBRN Cc1ccc(-n2c(=O)/c(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1 ZINC000102963535 555179568 /nfs/dbraw/zinc/17/95/68/555179568.db2.gz BNEGXNFABULRSG-HBYQYVSRSA-N 0 0 545.621 2.078 40 30 KEEBRN Cc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1 ZINC000102963538 555179491 /nfs/dbraw/zinc/17/94/91/555179491.db2.gz BNEGXNFABULRSG-VJFHARHYSA-N 0 0 545.621 2.078 40 30 KEEBRN COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccc(C)cc3)c2=O)c(OC)c1OC ZINC000102963549 555179542 /nfs/dbraw/zinc/17/95/42/555179542.db2.gz RPEMZDSHLGKMRZ-ADVPLZGFSA-N 0 0 505.596 2.359 40 30 KEEBRN N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccc(Cl)cc1 ZINC000102963609 555179516 /nfs/dbraw/zinc/17/95/16/555179516.db2.gz WBMGYBHOVQWDME-HQTVGPENSA-N 0 0 561.010 2.105 40 30 KEEBRN N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C\c2cccc(Cl)c2Cl)c(=O)n1-c1ccc(F)cc1 ZINC000102963686 555179582 /nfs/dbraw/zinc/17/95/82/555179582.db2.gz OBLDEYGWLAEQMU-GBJZVLQGSA-N 0 0 547.439 2.296 40 30 KEEBRN N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000102963819 555179806 /nfs/dbraw/zinc/17/98/06/555179806.db2.gz AAZITEOSCNYCJP-NJEIGANZSA-N 0 0 545.621 2.159 40 30 KEEBRN N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000102963822 555179747 /nfs/dbraw/zinc/17/97/47/555179747.db2.gz AAZITEOSCNYCJP-ITMFGWALSA-N 0 0 545.621 2.159 40 30 KEEBRN Cn1cnnc1Sc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000102963845 555179770 /nfs/dbraw/zinc/17/97/70/555179770.db2.gz HZKIUNGKOFCNRA-XJVUNPDISA-N 0 0 559.633 2.212 40 30 KEEBRN N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(=O)n1-c1ccccc1 ZINC000102963860 555179728 /nfs/dbraw/zinc/17/97/28/555179728.db2.gz JFYWSEDEOLVRJS-DERVAVRRSA-N 0 0 616.721 2.305 40 30 KEEBRN Cc1ccc(C)c(-n2c(=O)/c(=C\c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)c1 ZINC000102963929 555179775 /nfs/dbraw/zinc/17/97/75/555179775.db2.gz PJDRKQFAHDZHEH-HVVAQQKNSA-N 0 0 554.619 2.069 40 30 KEEBRN C=CCn1c2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2c2ccccc2c1=O ZINC000103126677 555294627 /nfs/dbraw/zinc/29/46/27/555294627.db2.gz HVECCMAEUNSXBA-UHFFFAOYSA-N 0 0 554.654 2.290 40 30 KEEBRN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000103429281 555411983 /nfs/dbraw/zinc/41/19/83/555411983.db2.gz CSVHTVQAFYNHPE-PKAZHMFMSA-N 0 0 550.576 2.487 40 30 KEEBRN COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000103755617 555469713 /nfs/dbraw/zinc/46/97/13/555469713.db2.gz UGOQXUQCPCRJFO-WPWMEQJKSA-N 0 0 550.576 2.487 40 30 KEEBRN COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccccc1[N+](=O)[O-] ZINC000103755629 555469636 /nfs/dbraw/zinc/46/96/36/555469636.db2.gz UOCIBWXZGDTLQD-WPWMEQJKSA-N 0 0 550.576 2.487 40 30 KEEBRN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000103755722 555469708 /nfs/dbraw/zinc/46/97/08/555469708.db2.gz URWWMFTWUUYREC-WPWMEQJKSA-N 0 0 564.559 2.127 40 30 KEEBRN O=C(Oc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1cccc([N+](=O)[O-])c1 ZINC000103755730 555469678 /nfs/dbraw/zinc/46/96/78/555469678.db2.gz XRVXVCKZYZQQIS-YZSQISJMSA-N 0 0 534.533 2.118 40 30 KEEBRN Cn1ccnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)cc1[N+](=O)[O-] ZINC000103767076 555473808 /nfs/dbraw/zinc/47/38/08/555473808.db2.gz WEPRWUJUTOMRHN-PCLIKHOPSA-N 0 0 590.644 2.132 40 30 KEEBRN CN1C(=O)C(=Cc2cc(I)c(OCC#N)c(I)c2)C(=O)N(C)C1=S ZINC000103856508 571366203 /nfs/dbraw/zinc/36/62/03/571366203.db2.gz FKZKCTGWFKDILV-UHFFFAOYSA-N 0 0 567.146 2.397 40 30 KEEBRN CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](N(C)C(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000104090091 571373566 /nfs/dbraw/zinc/37/35/66/571373566.db2.gz HTPYQNQCFQIXMA-WZYRSQIMSA-N 0 0 527.617 2.001 40 30 KEEBRN CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](N(C)C(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000104090094 571373532 /nfs/dbraw/zinc/37/35/32/571373532.db2.gz HTPYQNQCFQIXMA-CWBXHPNXSA-N 0 0 527.617 2.001 40 30 KEEBRN CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](N(C)C(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000104090098 571373551 /nfs/dbraw/zinc/37/35/51/571373551.db2.gz HTPYQNQCFQIXMA-BXXSPATCSA-N 0 0 527.617 2.001 40 30 KEEBRN CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](N(C)C(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000104090102 571373575 /nfs/dbraw/zinc/37/35/75/571373575.db2.gz HTPYQNQCFQIXMA-GSPCLOLRSA-N 0 0 527.617 2.001 40 30 KEEBRN CC(=O)Nc1cccc(/N=C\c2ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc2C)c1 ZINC000104147614 571375248 /nfs/dbraw/zinc/37/52/48/571375248.db2.gz WKLOOGGQNUYHCL-KQWNVCNZSA-N 0 0 511.622 2.463 40 30 KEEBRN CC(=O)Nc1cccc(/N=C/c2ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc2C)c1 ZINC000104147620 571375176 /nfs/dbraw/zinc/37/51/76/571375176.db2.gz WKLOOGGQNUYHCL-XQNSMLJCSA-N 0 0 511.622 2.463 40 30 KEEBRN CC(=O)O[C@@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)OCO[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O ZINC000104182318 571376125 /nfs/dbraw/zinc/37/61/25/571376125.db2.gz JJJOKCGHKBDRTF-UCDDGIFISA-N 0 0 586.637 2.019 40 30 KEEBRN CC(=O)O[C@@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)OCO[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O ZINC000104182321 571376096 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30 KEEBRN C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C(=O)NC1=S ZINC000408902430 1066392167 /nfs/dbraw/zinc/39/21/67/1066392167.db2.gz NMLIWYRSBJSHPM-KPKJPENVSA-N 0 0 530.340 2.054 40 30 KEEBRN C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C(=O)NC1=S ZINC000408902864 1066208573 /nfs/dbraw/zinc/20/85/73/1066208573.db2.gz MMOBXNMUJMLULW-BJMVGYQFSA-N 0 0 612.183 2.260 40 30 KEEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C(=O)NC1=S ZINC000408902876 1066391861 /nfs/dbraw/zinc/39/18/61/1066391861.db2.gz MTQNULIVCNOKRB-XYOKQWHBSA-N 0 0 500.314 2.046 40 30 KEEBRN C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)C(=O)NC1=S ZINC000408902903 1066392217 /nfs/dbraw/zinc/39/22/17/1066392217.db2.gz NIIJIKIQCLSDAG-KPKJPENVSA-N 0 0 530.340 2.054 40 30 KEEBRN C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(I)c2)C(=O)NC1=S ZINC000408903706 1066204233 /nfs/dbraw/zinc/20/42/33/1066204233.db2.gz WUOUOTBPSILBIF-BJMVGYQFSA-N 0 0 565.183 2.418 40 30 KEEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000408920551 1066392075 /nfs/dbraw/zinc/39/20/75/1066392075.db2.gz JZBHPSDANZTXBG-JUTHHCEFSA-N 0 0 503.536 2.429 40 30 KEEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000408920552 1066392244 /nfs/dbraw/zinc/39/22/44/1066392244.db2.gz JZBHPSDANZTXBG-VVOOWDFBSA-N 0 0 503.536 2.429 40 30 KEEBRN COc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000408923838 1066391824 /nfs/dbraw/zinc/39/18/24/1066391824.db2.gz KNODKVBRLAMTCM-AWQFTUOYSA-N 0 0 501.384 2.351 40 30 KEEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000408927416 1066391889 /nfs/dbraw/zinc/39/18/89/1066391889.db2.gz WQVAEBKXIYNCDW-JUTHHCEFSA-N 0 0 503.536 2.429 40 30 KEEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000408927417 1066392002 /nfs/dbraw/zinc/39/20/02/1066392002.db2.gz WQVAEBKXIYNCDW-VVOOWDFBSA-N 0 0 503.536 2.429 40 30 KEEBRN CCOC(=O)COc1cccc(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c1 ZINC000408942084 1066393589 /nfs/dbraw/zinc/39/35/89/1066393589.db2.gz DMFIWHJJDOLTPD-AFIDFNMMSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOC(=O)COc1cccc(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c1 ZINC000408942087 1066210054 /nfs/dbraw/zinc/21/00/54/1066210054.db2.gz DMFIWHJJDOLTPD-BQPLXCAASA-N 0 0 570.599 2.149 40 30 KEEBRN CCOC(=O)COc1cccc(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c1 ZINC000408942089 1066393543 /nfs/dbraw/zinc/39/35/43/1066393543.db2.gz DMFIWHJJDOLTPD-NOWBDZBYSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOC(=O)COc1cccc(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c1 ZINC000408942091 1066393771 /nfs/dbraw/zinc/39/37/71/1066393771.db2.gz DMFIWHJJDOLTPD-VCFWFLAXSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])ccc1N(C)C ZINC000408943439 1066392982 /nfs/dbraw/zinc/39/29/82/1066392982.db2.gz FSVFKRQNWNUPQS-CZYGPWSVSA-N 0 0 556.576 2.181 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])ccc1N(C)C ZINC000408943445 1066393322 /nfs/dbraw/zinc/39/33/22/1066393322.db2.gz FSVFKRQNWNUPQS-GSJUJJHQSA-N 0 0 556.576 2.181 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])ccc1N(C)C ZINC000408943447 1066393112 /nfs/dbraw/zinc/39/31/12/1066393112.db2.gz FSVFKRQNWNUPQS-YNMPAXSUSA-N 0 0 556.576 2.181 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])ccc1N(C)C ZINC000408943451 1066209952 /nfs/dbraw/zinc/20/99/52/1066209952.db2.gz FSVFKRQNWNUPQS-ZOLLBZJMSA-N 0 0 556.576 2.181 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(I)o1 ZINC000408944034 1066393240 /nfs/dbraw/zinc/39/32/40/1066393240.db2.gz GCZYUHWQSUAPHD-NANPPUGASA-N 0 0 584.367 2.405 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(I)o1 ZINC000408944035 1066393064 /nfs/dbraw/zinc/39/30/64/1066393064.db2.gz GCZYUHWQSUAPHD-RXPUKQNLSA-N 0 0 584.367 2.405 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(I)o1 ZINC000408944036 1066393165 /nfs/dbraw/zinc/39/31/65/1066393165.db2.gz GCZYUHWQSUAPHD-YNKHZBRRSA-N 0 0 584.367 2.405 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(I)o1 ZINC000408944037 1066393363 /nfs/dbraw/zinc/39/33/63/1066393363.db2.gz GCZYUHWQSUAPHD-ZCTVUFTBSA-N 0 0 584.367 2.405 40 30 KEEBRN CCOC(=O)COc1c(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cccc1OC ZINC000408944070 1066209078 /nfs/dbraw/zinc/20/90/78/1066209078.db2.gz GGCODLQXPUVRPN-ARGNIOBNSA-N 0 0 600.625 2.158 40 30 KEEBRN CCOC(=O)COc1c(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cccc1OC ZINC000408944071 1066393755 /nfs/dbraw/zinc/39/37/55/1066393755.db2.gz GGCODLQXPUVRPN-HNKAMPIOSA-N 0 0 600.625 2.158 40 30 KEEBRN CCOC(=O)COc1c(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cccc1OC ZINC000408944072 1066209461 /nfs/dbraw/zinc/20/94/61/1066209461.db2.gz GGCODLQXPUVRPN-VECYJOOGSA-N 0 0 600.625 2.158 40 30 KEEBRN CCOC(=O)COc1c(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cccc1OC ZINC000408944074 1066393694 /nfs/dbraw/zinc/39/36/94/1066393694.db2.gz GGCODLQXPUVRPN-WDCDRFKXSA-N 0 0 600.625 2.158 40 30 KEEBRN C#CCOc1c(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cccc1OC ZINC000408944445 1066209395 /nfs/dbraw/zinc/20/93/95/1066209395.db2.gz GNPRUJVBJNORGK-IBKQCDLOSA-N 0 0 552.584 2.228 40 30 KEEBRN C#CCOc1c(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cccc1OC ZINC000408944448 1066392548 /nfs/dbraw/zinc/39/25/48/1066392548.db2.gz GNPRUJVBJNORGK-LBFCWPBRSA-N 0 0 552.584 2.228 40 30 KEEBRN C#CCOc1c(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cccc1OC ZINC000408944450 1066209207 /nfs/dbraw/zinc/20/92/07/1066209207.db2.gz GNPRUJVBJNORGK-POKFDZOHSA-N 0 0 552.584 2.228 40 30 KEEBRN C#CCOc1c(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cccc1OC ZINC000408944452 1066392649 /nfs/dbraw/zinc/39/26/49/1066392649.db2.gz GNPRUJVBJNORGK-WSJKLEBUSA-N 0 0 552.584 2.228 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])c(OC)cc1OC ZINC000408944551 1066392448 /nfs/dbraw/zinc/39/24/48/1066392448.db2.gz GUBJYRLOWMUVML-QEHJYMRKSA-N 0 0 573.559 2.133 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])c(OC)cc1OC ZINC000408944556 1066392518 /nfs/dbraw/zinc/39/25/18/1066392518.db2.gz GUBJYRLOWMUVML-TZZDNGDJSA-N 0 0 573.559 2.133 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])c(OC)cc1OC ZINC000408944558 1066392590 /nfs/dbraw/zinc/39/25/90/1066392590.db2.gz GUBJYRLOWMUVML-ULPMAKIDSA-N 0 0 573.559 2.133 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])c(OC)cc1OC ZINC000408944562 1066210031 /nfs/dbraw/zinc/21/00/31/1066210031.db2.gz GUBJYRLOWMUVML-WGDWGZJWSA-N 0 0 573.559 2.133 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OC)c1OC ZINC000408946054 1066393350 /nfs/dbraw/zinc/39/33/50/1066393350.db2.gz IAUPASQGDQTYHQ-DSGRTGNOSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OC)c1OC ZINC000408946057 1066393195 /nfs/dbraw/zinc/39/31/95/1066393195.db2.gz IAUPASQGDQTYHQ-KIHCFLGDSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OC)c1OC ZINC000408946059 1066393378 /nfs/dbraw/zinc/39/33/78/1066393378.db2.gz IAUPASQGDQTYHQ-SHVUTSSTSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OC)c1OC ZINC000408946061 1066209924 /nfs/dbraw/zinc/20/99/24/1066209924.db2.gz IAUPASQGDQTYHQ-ZUTJGHFYSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC(C)=O)c(OC)c1 ZINC000408946250 1066209856 /nfs/dbraw/zinc/20/98/56/1066209856.db2.gz IHEZVKBGSGNSAN-GPSDBIQVSA-N 0 0 556.572 2.141 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC(C)=O)c(OC)c1 ZINC000408946252 1066210117 /nfs/dbraw/zinc/21/01/17/1066210117.db2.gz IHEZVKBGSGNSAN-JYUWGMNDSA-N 0 0 556.572 2.141 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC(C)=O)c(OC)c1 ZINC000408946254 1066210020 /nfs/dbraw/zinc/21/00/20/1066210020.db2.gz IHEZVKBGSGNSAN-NJCZOMIOSA-N 0 0 556.572 2.141 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC(C)=O)c(OC)c1 ZINC000408946255 1066393008 /nfs/dbraw/zinc/39/30/08/1066393008.db2.gz IHEZVKBGSGNSAN-NKKZKYQCSA-N 0 0 556.572 2.141 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)c(O)cc1O ZINC000408947551 1066209883 /nfs/dbraw/zinc/20/98/83/1066209883.db2.gz JJHCJXRAFXHNRT-ADHNYVKFSA-N 0 0 579.404 2.381 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)c(O)cc1O ZINC000408947585 1066395307 /nfs/dbraw/zinc/39/53/07/1066395307.db2.gz JJHCJXRAFXHNRT-BKYYFFAYSA-N 0 0 579.404 2.381 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Br)c(O)cc1O ZINC000408947587 1066395099 /nfs/dbraw/zinc/39/50/99/1066395099.db2.gz JJHCJXRAFXHNRT-ISVMPSLRSA-N 0 0 579.404 2.381 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)c(O)cc1O ZINC000408947589 1066209993 /nfs/dbraw/zinc/20/99/93/1066209993.db2.gz JJHCJXRAFXHNRT-XEDHFCPRSA-N 0 0 579.404 2.381 40 30 KEEBRN CCOC(=O)COc1ccc(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 ZINC000408948066 1066395256 /nfs/dbraw/zinc/39/52/56/1066395256.db2.gz KCTNPEAQVSPSMO-KMCHCMRWSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOC(=O)COc1ccc(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 ZINC000408948069 1066395170 /nfs/dbraw/zinc/39/51/70/1066395170.db2.gz KCTNPEAQVSPSMO-NSQVPDOZSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOC(=O)COc1ccc(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 ZINC000408948071 1066204190 /nfs/dbraw/zinc/20/41/90/1066204190.db2.gz KCTNPEAQVSPSMO-PQXWGOQYSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOC(=O)COc1ccc(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 ZINC000408948074 1066395078 /nfs/dbraw/zinc/39/50/78/1066395078.db2.gz KCTNPEAQVSPSMO-UFHLDOQFSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC(C)=O)cc1 ZINC000408948077 1066395235 /nfs/dbraw/zinc/39/52/35/1066395235.db2.gz KCZWHFKMZQHNKV-AHEQEGGASA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC(C)=O)cc1 ZINC000408948081 1066395297 /nfs/dbraw/zinc/39/52/97/1066395297.db2.gz KCZWHFKMZQHNKV-FOFBPULZSA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC(C)=O)cc1 ZINC000408948084 1066395024 /nfs/dbraw/zinc/39/50/24/1066395024.db2.gz KCZWHFKMZQHNKV-VZOVANTCSA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC(C)=O)cc1 ZINC000408948086 1066210074 /nfs/dbraw/zinc/21/00/74/1066210074.db2.gz KCZWHFKMZQHNKV-YAIIYLDSSA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000408948455 1066204201 /nfs/dbraw/zinc/20/42/01/1066204201.db2.gz KHJIDQOKMOQJSX-IISZPMRSSA-N 0 0 527.534 2.424 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000408948456 1066204183 /nfs/dbraw/zinc/20/41/83/1066204183.db2.gz KHJIDQOKMOQJSX-JDUYEFSYSA-N 0 0 527.534 2.424 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000408948457 1066394790 /nfs/dbraw/zinc/39/47/90/1066394790.db2.gz KHJIDQOKMOQJSX-KTZPYHGSSA-N 0 0 527.534 2.424 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000408948458 1066395358 /nfs/dbraw/zinc/39/53/58/1066395358.db2.gz KHJIDQOKMOQJSX-PXRRYSCDSA-N 0 0 527.534 2.424 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)ccc1OC ZINC000408948810 1066394616 /nfs/dbraw/zinc/39/46/16/1066394616.db2.gz KXHLCVYEIYUXSE-AHEQEGGASA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)ccc1OC ZINC000408948811 1066394861 /nfs/dbraw/zinc/39/48/61/1066394861.db2.gz KXHLCVYEIYUXSE-FOFBPULZSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)ccc1OC ZINC000408948813 1066394738 /nfs/dbraw/zinc/39/47/38/1066394738.db2.gz KXHLCVYEIYUXSE-VZOVANTCSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)ccc1OC ZINC000408948815 1066394876 /nfs/dbraw/zinc/39/48/76/1066394876.db2.gz KXHLCVYEIYUXSE-YAIIYLDSSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1 ZINC000408948893 1066394754 /nfs/dbraw/zinc/39/47/54/1066394754.db2.gz LBEAPYOOMLDWPM-CRNNCATQSA-N 0 0 621.043 2.421 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1 ZINC000408948896 1066394817 /nfs/dbraw/zinc/39/48/17/1066394817.db2.gz LBEAPYOOMLDWPM-DHYSAPCYSA-N 0 0 621.043 2.421 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1 ZINC000408948900 1066209871 /nfs/dbraw/zinc/20/98/71/1066209871.db2.gz LBEAPYOOMLDWPM-NQVRMTPQSA-N 0 0 621.043 2.421 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1 ZINC000408948903 1066394695 /nfs/dbraw/zinc/39/46/95/1066394695.db2.gz LBEAPYOOMLDWPM-QNNRQLQASA-N 0 0 621.043 2.421 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000408948906 1066394899 /nfs/dbraw/zinc/39/48/99/1066394899.db2.gz LBGSMBJERXFJLP-QEHJYMRKSA-N 0 0 573.559 2.133 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000408948909 1066209982 /nfs/dbraw/zinc/20/99/82/1066209982.db2.gz LBGSMBJERXFJLP-TZZDNGDJSA-N 0 0 573.559 2.133 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000408948912 1066394888 /nfs/dbraw/zinc/39/48/88/1066394888.db2.gz LBGSMBJERXFJLP-ULPMAKIDSA-N 0 0 573.559 2.133 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000408948916 1066394844 /nfs/dbraw/zinc/39/48/44/1066394844.db2.gz LBGSMBJERXFJLP-WGDWGZJWSA-N 0 0 573.559 2.133 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000408948919 1066209843 /nfs/dbraw/zinc/20/98/43/1066209843.db2.gz LDGDMQCUZDAORH-IISZPMRSSA-N 0 0 543.533 2.124 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000408948923 1066394804 /nfs/dbraw/zinc/39/48/04/1066394804.db2.gz LDGDMQCUZDAORH-JDUYEFSYSA-N 0 0 543.533 2.124 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000408948928 1066394709 /nfs/dbraw/zinc/39/47/09/1066394709.db2.gz LDGDMQCUZDAORH-KTZPYHGSSA-N 0 0 543.533 2.124 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000408948932 1066210684 /nfs/dbraw/zinc/21/06/84/1066210684.db2.gz LDGDMQCUZDAORH-PXRRYSCDSA-N 0 0 543.533 2.124 40 30 KEEBRN CCOc1cc(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1O ZINC000408948952 1066394654 /nfs/dbraw/zinc/39/46/54/1066394654.db2.gz LEKAMSODHYSKTR-CZYGPWSVSA-N 0 0 528.562 2.311 40 30 KEEBRN CCOc1cc(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1O ZINC000408948955 1066394726 /nfs/dbraw/zinc/39/47/26/1066394726.db2.gz LEKAMSODHYSKTR-GSJUJJHQSA-N 0 0 528.562 2.311 40 30 KEEBRN CCOc1cc(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1O ZINC000408948958 1066394634 /nfs/dbraw/zinc/39/46/34/1066394634.db2.gz LEKAMSODHYSKTR-YNMPAXSUSA-N 0 0 528.562 2.311 40 30 KEEBRN CCOc1cc(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1O ZINC000408948962 1066394914 /nfs/dbraw/zinc/39/49/14/1066394914.db2.gz LEKAMSODHYSKTR-ZOLLBZJMSA-N 0 0 528.562 2.311 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OCC#N)c1 ZINC000408949064 1066210523 /nfs/dbraw/zinc/21/05/23/1066210523.db2.gz LICOGQFTMOMXEN-LEZZXSSMSA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OCC#N)c1 ZINC000408949070 1066394670 /nfs/dbraw/zinc/39/46/70/1066394670.db2.gz LICOGQFTMOMXEN-PUBGFQSKSA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OCC#N)c1 ZINC000408949074 1066394772 /nfs/dbraw/zinc/39/47/72/1066394772.db2.gz LICOGQFTMOMXEN-QUANKURASA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OCC#N)c1 ZINC000408949078 1066210497 /nfs/dbraw/zinc/21/04/97/1066210497.db2.gz LICOGQFTMOMXEN-RCULONRVSA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1[N+](=O)[O-] ZINC000408949618 1066394383 /nfs/dbraw/zinc/39/43/83/1066394383.db2.gz LRNZWZWLGPRHDC-DEHLXGDFSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1[N+](=O)[O-] ZINC000408949626 1066210128 /nfs/dbraw/zinc/21/01/28/1066210128.db2.gz LRNZWZWLGPRHDC-GZNYDSFXSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1[N+](=O)[O-] ZINC000408949629 1066394473 /nfs/dbraw/zinc/39/44/73/1066394473.db2.gz LRNZWZWLGPRHDC-HNSFORISSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1[N+](=O)[O-] ZINC000408949632 1066394829 /nfs/dbraw/zinc/39/48/29/1066394829.db2.gz LRNZWZWLGPRHDC-NBBJKDIKSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(I)c(OCC(=O)OC)c(OC)c1 ZINC000408950644 1066394182 /nfs/dbraw/zinc/39/41/82/1066394182.db2.gz MKNFMAVTTVIRSV-CRNNCATQSA-N 0 0 712.494 2.372 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(I)c(OCC(=O)OC)c(OC)c1 ZINC000408950647 1066394325 /nfs/dbraw/zinc/39/43/25/1066394325.db2.gz MKNFMAVTTVIRSV-DHYSAPCYSA-N 0 0 712.494 2.372 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(I)c(OCC(=O)OC)c(OC)c1 ZINC000408950650 1066394248 /nfs/dbraw/zinc/39/42/48/1066394248.db2.gz MKNFMAVTTVIRSV-NQVRMTPQSA-N 0 0 712.494 2.372 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(I)c(OCC(=O)OC)c(OC)c1 ZINC000408950654 1066394275 /nfs/dbraw/zinc/39/42/75/1066394275.db2.gz MKNFMAVTTVIRSV-QNNRQLQASA-N 0 0 712.494 2.372 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OC(C)=O)c1 ZINC000408951167 1066394289 /nfs/dbraw/zinc/39/42/89/1066394289.db2.gz MUMGIXYFMRMKSO-AHEQEGGASA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OC(C)=O)c1 ZINC000408951169 1066394222 /nfs/dbraw/zinc/39/42/22/1066394222.db2.gz MUMGIXYFMRMKSO-FOFBPULZSA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OC(C)=O)c1 ZINC000408951172 1066394447 /nfs/dbraw/zinc/39/44/47/1066394447.db2.gz MUMGIXYFMRMKSO-VZOVANTCSA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OC(C)=O)c1 ZINC000408951174 1066394262 /nfs/dbraw/zinc/39/42/62/1066394262.db2.gz MUMGIXYFMRMKSO-YAIIYLDSSA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c(OC(C)=O)c(OC)c1 ZINC000408951696 1066210440 /nfs/dbraw/zinc/21/04/40/1066210440.db2.gz NIBQSISRKOQGOO-BAAUNKPPSA-N 0 0 586.598 2.150 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c(OC(C)=O)c(OC)c1 ZINC000408951698 1066394157 /nfs/dbraw/zinc/39/41/57/1066394157.db2.gz NIBQSISRKOQGOO-FAJJXVGLSA-N 0 0 586.598 2.150 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c(OC(C)=O)c(OC)c1 ZINC000408951703 1066394398 /nfs/dbraw/zinc/39/43/98/1066394398.db2.gz NIBQSISRKOQGOO-OZZGVXJDSA-N 0 0 586.598 2.150 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c(OC(C)=O)c(OC)c1 ZINC000408951708 1066394345 /nfs/dbraw/zinc/39/43/45/1066394345.db2.gz NIBQSISRKOQGOO-ROPFDBBHSA-N 0 0 586.598 2.150 40 30 KEEBRN CCOC(=O)COc1ccccc1C=NN[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000408953524 1066395969 /nfs/dbraw/zinc/39/59/69/1066395969.db2.gz ONZYIIJBVZUYTH-AFIDFNMMSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOC(=O)COc1ccccc1C=NN[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000408953527 1066396098 /nfs/dbraw/zinc/39/60/98/1066396098.db2.gz ONZYIIJBVZUYTH-BQPLXCAASA-N 0 0 570.599 2.149 40 30 KEEBRN CCOC(=O)COc1ccccc1C=NN[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000408953530 1066210389 /nfs/dbraw/zinc/21/03/89/1066210389.db2.gz ONZYIIJBVZUYTH-NOWBDZBYSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOC(=O)COc1ccccc1C=NN[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000408953533 1066396147 /nfs/dbraw/zinc/39/61/47/1066396147.db2.gz ONZYIIJBVZUYTH-VCFWFLAXSA-N 0 0 570.599 2.149 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NNC=C1C(=O)N(c2ccccc2)N=C1C ZINC000408953640 1066395623 /nfs/dbraw/zinc/39/56/23/1066395623.db2.gz OVIRBKXUABUXOY-BFIRPKOOSA-N 0 0 564.599 2.198 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NNC=C1C(=O)N(c2ccccc2)N=C1C ZINC000408953647 1066210426 /nfs/dbraw/zinc/21/04/26/1066210426.db2.gz OVIRBKXUABUXOY-BQFSCCKLSA-N 0 0 564.599 2.198 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NNC=C1C(=O)N(c2ccccc2)N=C1C ZINC000408953651 1066395582 /nfs/dbraw/zinc/39/55/82/1066395582.db2.gz OVIRBKXUABUXOY-CUCOSMJVSA-N 0 0 564.599 2.198 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NNC=C1C(=O)N(c2ccccc2)N=C1C ZINC000408953654 1066395700 /nfs/dbraw/zinc/39/57/00/1066395700.db2.gz OVIRBKXUABUXOY-KBNRNDQJSA-N 0 0 564.599 2.198 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OCC#N)c(OC)c1 ZINC000408954366 1066210578 /nfs/dbraw/zinc/21/05/78/1066210578.db2.gz PLDUOXYMAUKOKG-ANHJNJTBSA-N 0 0 553.572 2.118 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCC#N)c(OC)c1 ZINC000408954370 1066204718 /nfs/dbraw/zinc/20/47/18/1066204718.db2.gz PLDUOXYMAUKOKG-GCKFMUFSSA-N 0 0 553.572 2.118 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCC#N)c(OC)c1 ZINC000408954374 1066395642 /nfs/dbraw/zinc/39/56/42/1066395642.db2.gz PLDUOXYMAUKOKG-LAEJIHLVSA-N 0 0 553.572 2.118 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OCC#N)c(OC)c1 ZINC000408954377 1066395736 /nfs/dbraw/zinc/39/57/36/1066395736.db2.gz PLDUOXYMAUKOKG-SIJOXOPISA-N 0 0 553.572 2.118 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc([N+](=O)[O-])c1 ZINC000408954920 1066395597 /nfs/dbraw/zinc/39/55/97/1066395597.db2.gz PTWZCYJBENPMEF-DEHLXGDFSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc([N+](=O)[O-])c1 ZINC000408954922 1066395671 /nfs/dbraw/zinc/39/56/71/1066395671.db2.gz PTWZCYJBENPMEF-GZNYDSFXSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc([N+](=O)[O-])c1 ZINC000408954923 1066395544 /nfs/dbraw/zinc/39/55/44/1066395544.db2.gz PTWZCYJBENPMEF-HNSFORISSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc([N+](=O)[O-])c1 ZINC000408954925 1066210469 /nfs/dbraw/zinc/21/04/69/1066210469.db2.gz PTWZCYJBENPMEF-NBBJKDIKSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC)cc1OC ZINC000408955931 1066395659 /nfs/dbraw/zinc/39/56/59/1066395659.db2.gz RAKATENEUQEOJV-CZYGPWSVSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC)cc1OC ZINC000408955935 1066211086 /nfs/dbraw/zinc/21/10/86/1066211086.db2.gz RAKATENEUQEOJV-GSJUJJHQSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC)cc1OC ZINC000408955938 1066211014 /nfs/dbraw/zinc/21/10/14/1066211014.db2.gz RAKATENEUQEOJV-YNMPAXSUSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC)cc1OC ZINC000408955940 1066395459 /nfs/dbraw/zinc/39/54/59/1066395459.db2.gz RAKATENEUQEOJV-ZOLLBZJMSA-N 0 0 528.562 2.224 40 30 KEEBRN C#CCOc1ccc(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 ZINC000408956945 1066211062 /nfs/dbraw/zinc/21/10/62/1066211062.db2.gz RXIZMFCMKDFMLU-ASZYGDGUSA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1ccc(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 ZINC000408956947 1066395135 /nfs/dbraw/zinc/39/51/35/1066395135.db2.gz RXIZMFCMKDFMLU-BXLJIYODSA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1ccc(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 ZINC000408956950 1066211212 /nfs/dbraw/zinc/21/12/12/1066211212.db2.gz RXIZMFCMKDFMLU-HOCPYKBASA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1ccc(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1 ZINC000408956954 1066395445 /nfs/dbraw/zinc/39/54/45/1066395445.db2.gz RXIZMFCMKDFMLU-VFCBNBPQSA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1ccc(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC ZINC000408957174 1066395347 /nfs/dbraw/zinc/39/53/47/1066395347.db2.gz SJBMANHEXHBOPJ-IGSAFADJSA-N 0 0 552.584 2.228 40 30 KEEBRN C#CCOc1ccc(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC ZINC000408957176 1066211105 /nfs/dbraw/zinc/21/11/05/1066211105.db2.gz SJBMANHEXHBOPJ-MLPXVHMNSA-N 0 0 552.584 2.228 40 30 KEEBRN C#CCOc1ccc(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC ZINC000408957178 1066395240 /nfs/dbraw/zinc/39/52/40/1066395240.db2.gz SJBMANHEXHBOPJ-SVRGBRSRSA-N 0 0 552.584 2.228 40 30 KEEBRN C#CCOc1ccc(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC ZINC000408957180 1066395288 /nfs/dbraw/zinc/39/52/88/1066395288.db2.gz SJBMANHEXHBOPJ-WOEPFXTOSA-N 0 0 552.584 2.228 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1OCC#N ZINC000408957198 1066395039 /nfs/dbraw/zinc/39/50/39/1066395039.db2.gz SJQMWGFGZQLRDG-AZVXSGESSA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1OCC#N ZINC000408957199 1066210945 /nfs/dbraw/zinc/21/09/45/1066210945.db2.gz SJQMWGFGZQLRDG-FTOQOJGFSA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1OCC#N ZINC000408957201 1066395152 /nfs/dbraw/zinc/39/51/52/1066395152.db2.gz SJQMWGFGZQLRDG-LRKSHOOESA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1OCC#N ZINC000408957202 1066211129 /nfs/dbraw/zinc/21/11/29/1066211129.db2.gz SJQMWGFGZQLRDG-RFZOYCFOSA-N 0 0 523.546 2.109 40 30 KEEBRN C#CCOc1cccc(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c1 ZINC000408957354 1066397399 /nfs/dbraw/zinc/39/73/99/1066397399.db2.gz STMUPXHEWGLYGY-AHFUYDSTSA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1cccc(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c1 ZINC000408957355 1066210980 /nfs/dbraw/zinc/21/09/80/1066210980.db2.gz STMUPXHEWGLYGY-CLTIBCLCSA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1cccc(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c1 ZINC000408957356 1066211075 /nfs/dbraw/zinc/21/10/75/1066211075.db2.gz STMUPXHEWGLYGY-SYUGGXAZSA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1cccc(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c1 ZINC000408957357 1066397274 /nfs/dbraw/zinc/39/72/74/1066397274.db2.gz STMUPXHEWGLYGY-YGCYWOBVSA-N 0 0 522.558 2.219 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000408957402 1066397162 /nfs/dbraw/zinc/39/71/62/1066397162.db2.gz SWWDNQZHUHMNJQ-DEHLXGDFSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000408957404 1066397388 /nfs/dbraw/zinc/39/73/88/1066397388.db2.gz SWWDNQZHUHMNJQ-GZNYDSFXSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000408957406 1066397071 /nfs/dbraw/zinc/39/70/71/1066397071.db2.gz SWWDNQZHUHMNJQ-HNSFORISSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000408957408 1066210975 /nfs/dbraw/zinc/21/09/75/1066210975.db2.gz SWWDNQZHUHMNJQ-NBBJKDIKSA-N 0 0 513.507 2.115 40 30 KEEBRN CCOc1cc(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC(=O)OC ZINC000408958263 1066397294 /nfs/dbraw/zinc/39/72/94/1066397294.db2.gz VJZISXZNSOQVFA-FSJZUKHPSA-N 0 0 600.625 2.158 40 30 KEEBRN CCOc1cc(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC(=O)OC ZINC000408958264 1066397206 /nfs/dbraw/zinc/39/72/06/1066397206.db2.gz VJZISXZNSOQVFA-HBHDSJDFSA-N 0 0 600.625 2.158 40 30 KEEBRN CCOc1cc(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC(=O)OC ZINC000408958265 1066397090 /nfs/dbraw/zinc/39/70/90/1066397090.db2.gz VJZISXZNSOQVFA-IGLSYJKISA-N 0 0 600.625 2.158 40 30 KEEBRN CCOc1cc(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC(=O)OC ZINC000408958266 1066397192 /nfs/dbraw/zinc/39/71/92/1066397192.db2.gz VJZISXZNSOQVFA-VADOVIKSSA-N 0 0 600.625 2.158 40 30 KEEBRN CCOC(=O)COc1ccc(C=NN[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC ZINC000408958451 1066396638 /nfs/dbraw/zinc/39/66/38/1066396638.db2.gz VVNIGVXGTAWOOC-FSJZUKHPSA-N 0 0 600.625 2.158 40 30 KEEBRN CCOC(=O)COc1ccc(C=NN[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC ZINC000408958452 1066396575 /nfs/dbraw/zinc/39/65/75/1066396575.db2.gz VVNIGVXGTAWOOC-HBHDSJDFSA-N 0 0 600.625 2.158 40 30 KEEBRN CCOC(=O)COc1ccc(C=NN[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC ZINC000408958453 1066211148 /nfs/dbraw/zinc/21/11/48/1066211148.db2.gz VVNIGVXGTAWOOC-IGLSYJKISA-N 0 0 600.625 2.158 40 30 KEEBRN CCOC(=O)COc1ccc(C=NN[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC ZINC000408958454 1066396706 /nfs/dbraw/zinc/39/67/06/1066396706.db2.gz VVNIGVXGTAWOOC-VADOVIKSSA-N 0 0 600.625 2.158 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c(OC)c(OC)c1 ZINC000408958465 1066396824 /nfs/dbraw/zinc/39/68/24/1066396824.db2.gz VWJJLUGAGWRBDY-IRWRDOPVSA-N 0 0 558.588 2.233 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(OC)c(OC)c(OC)c1 ZINC000408958466 1066396739 /nfs/dbraw/zinc/39/67/39/1066396739.db2.gz VWJJLUGAGWRBDY-IYYUSKDXSA-N 0 0 558.588 2.233 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c(OC)c(OC)c1 ZINC000408958467 1066396539 /nfs/dbraw/zinc/39/65/39/1066396539.db2.gz VWJJLUGAGWRBDY-JKUJXJLCSA-N 0 0 558.588 2.233 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(OC)c(OC)c(OC)c1 ZINC000408958468 1066396805 /nfs/dbraw/zinc/39/68/05/1066396805.db2.gz VWJJLUGAGWRBDY-RLWCNIOGSA-N 0 0 558.588 2.233 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1OC(C)=O ZINC000408958519 1066396620 /nfs/dbraw/zinc/39/66/20/1066396620.db2.gz WDZUANHQJAHGEI-AHEQEGGASA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1OC(C)=O ZINC000408958520 1066211222 /nfs/dbraw/zinc/21/12/22/1066211222.db2.gz WDZUANHQJAHGEI-FOFBPULZSA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccccc1OC(C)=O ZINC000408958521 1066211002 /nfs/dbraw/zinc/21/10/02/1066211002.db2.gz WDZUANHQJAHGEI-VZOVANTCSA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccccc1OC(C)=O ZINC000408958522 1066396559 /nfs/dbraw/zinc/39/65/59/1066396559.db2.gz WDZUANHQJAHGEI-YAIIYLDSSA-N 0 0 526.546 2.132 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCC(=O)OC)c(I)c1 ZINC000408958523 1066396688 /nfs/dbraw/zinc/39/66/88/1066396688.db2.gz WESICMHOVCMFGE-CADZONQXSA-N 0 0 682.468 2.364 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OCC(=O)OC)c(I)c1 ZINC000408958524 1066396723 /nfs/dbraw/zinc/39/67/23/1066396723.db2.gz WESICMHOVCMFGE-CAPGBIOCSA-N 0 0 682.468 2.364 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OCC(=O)OC)c(I)c1 ZINC000408958525 1066396511 /nfs/dbraw/zinc/39/65/11/1066396511.db2.gz WESICMHOVCMFGE-QRDZMATFSA-N 0 0 682.468 2.364 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCC(=O)OC)c(I)c1 ZINC000408958526 1066396606 /nfs/dbraw/zinc/39/66/06/1066396606.db2.gz WESICMHOVCMFGE-SOCKCTBZSA-N 0 0 682.468 2.364 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCC#N)cc1 ZINC000408958770 1066396115 /nfs/dbraw/zinc/39/61/15/1066396115.db2.gz WRILYDIHUQQHHC-AZVXSGESSA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCC#N)cc1 ZINC000408958771 1066210549 /nfs/dbraw/zinc/21/05/49/1066210549.db2.gz WRILYDIHUQQHHC-FTOQOJGFSA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OCC#N)cc1 ZINC000408958772 1066396249 /nfs/dbraw/zinc/39/62/49/1066396249.db2.gz WRILYDIHUQQHHC-LRKSHOOESA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OCC#N)cc1 ZINC000408958773 1066210410 /nfs/dbraw/zinc/21/04/10/1066210410.db2.gz WRILYDIHUQQHHC-RFZOYCFOSA-N 0 0 523.546 2.109 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(I)c(O)cc1O ZINC000408958874 1066210649 /nfs/dbraw/zinc/21/06/49/1066210649.db2.gz XFKKQWBFUASCLM-ADHNYVKFSA-N 0 0 626.404 2.223 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(I)c(O)cc1O ZINC000408958875 1066396063 /nfs/dbraw/zinc/39/60/63/1066396063.db2.gz XFKKQWBFUASCLM-BKYYFFAYSA-N 0 0 626.404 2.223 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(I)c(O)cc1O ZINC000408958876 1066395985 /nfs/dbraw/zinc/39/59/85/1066395985.db2.gz XFKKQWBFUASCLM-ISVMPSLRSA-N 0 0 626.404 2.223 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(I)c(O)cc1O ZINC000408958877 1066396275 /nfs/dbraw/zinc/39/62/75/1066396275.db2.gz XFKKQWBFUASCLM-XEDHFCPRSA-N 0 0 626.404 2.223 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(NC(C)=O)cc1 ZINC000408958886 1066396011 /nfs/dbraw/zinc/39/60/11/1066396011.db2.gz XGMOHCITHAAQBJ-CZYGPWSVSA-N 0 0 525.562 2.166 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(NC(C)=O)cc1 ZINC000408958887 1066210538 /nfs/dbraw/zinc/21/05/38/1066210538.db2.gz XGMOHCITHAAQBJ-GSJUJJHQSA-N 0 0 525.562 2.166 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(NC(C)=O)cc1 ZINC000408958888 1066210486 /nfs/dbraw/zinc/21/04/86/1066210486.db2.gz XGMOHCITHAAQBJ-YNMPAXSUSA-N 0 0 525.562 2.166 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(NC(C)=O)cc1 ZINC000408958889 1066210565 /nfs/dbraw/zinc/21/05/65/1066210565.db2.gz XGMOHCITHAAQBJ-ZOLLBZJMSA-N 0 0 525.562 2.166 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OC)c1OCC#N ZINC000408959166 1066396653 /nfs/dbraw/zinc/39/66/53/1066396653.db2.gz YOEYYVLXOHAIQP-MLHDTTJXSA-N 0 0 553.572 2.118 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cccc(OC)c1OCC#N ZINC000408959167 1066396769 /nfs/dbraw/zinc/39/67/69/1066396769.db2.gz YOEYYVLXOHAIQP-SHKCBZQISA-N 0 0 553.572 2.118 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OC)c1OCC#N ZINC000408959168 1066396487 /nfs/dbraw/zinc/39/64/87/1066396487.db2.gz YOEYYVLXOHAIQP-UBMRCYBJSA-N 0 0 553.572 2.118 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cccc(OC)c1OCC#N ZINC000408959169 1066396751 /nfs/dbraw/zinc/39/67/51/1066396751.db2.gz YOEYYVLXOHAIQP-WIRDACMOSA-N 0 0 553.572 2.118 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC)c(OC)c1 ZINC000408959304 1066210589 /nfs/dbraw/zinc/21/05/89/1066210589.db2.gz ZDMKOGBIJSNSBZ-CZYGPWSVSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OC)c(OC)c1 ZINC000408959305 1066396048 /nfs/dbraw/zinc/39/60/48/1066396048.db2.gz ZDMKOGBIJSNSBZ-GSJUJJHQSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC)c(OC)c1 ZINC000408959306 1066395950 /nfs/dbraw/zinc/39/59/50/1066395950.db2.gz ZDMKOGBIJSNSBZ-YNMPAXSUSA-N 0 0 528.562 2.224 40 30 KEEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(OC)c(OC)c1 ZINC000408959307 1066396259 /nfs/dbraw/zinc/39/62/59/1066396259.db2.gz ZDMKOGBIJSNSBZ-ZOLLBZJMSA-N 0 0 528.562 2.224 40 30 KEEBRN C#CCOc1ccccc1C=NN[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000408959466 1066211098 /nfs/dbraw/zinc/21/10/98/1066211098.db2.gz ZUPUUHSWNGHNPJ-AHFUYDSTSA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1ccccc1C=NN[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000408959467 1066396467 /nfs/dbraw/zinc/39/64/67/1066396467.db2.gz ZUPUUHSWNGHNPJ-CLTIBCLCSA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1ccccc1C=NN[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000408959468 1066396785 /nfs/dbraw/zinc/39/67/85/1066396785.db2.gz ZUPUUHSWNGHNPJ-SYUGGXAZSA-N 0 0 522.558 2.219 40 30 KEEBRN C#CCOc1ccccc1C=NN[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000408959469 1066396673 /nfs/dbraw/zinc/39/66/73/1066396673.db2.gz ZUPUUHSWNGHNPJ-YGCYWOBVSA-N 0 0 522.558 2.219 40 30 KEEBRN C=CCN1C(=O)/C(=C/c2cc(I)cc(I)c2O)C(=O)NC1=S ZINC000408961870 1066211177 /nfs/dbraw/zinc/21/11/77/1066211177.db2.gz OZBYKKHPVUTMIX-WEVVVXLNSA-N 0 0 540.120 2.414 40 30 KEEBRN O=S(=O)(Oc1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1)c1ccccc1 ZINC000408970176 1066211023 /nfs/dbraw/zinc/21/10/23/1066211023.db2.gz CCTAETMRBBIESF-LGUFXXKBSA-N 0 0 524.603 2.364 40 30 KEEBRN O=S(=O)(Oc1ccccc1C=NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccccc1 ZINC000408971189 1066397320 /nfs/dbraw/zinc/39/73/20/1066397320.db2.gz DDEBATNOOSRHIP-LGUFXXKBSA-N 0 0 524.603 2.364 40 30 KEEBRN C=CCOc1c(I)cc(I)cc1C=NNC(N)=N[N+](=O)[O-] ZINC000408979416 1066397759 /nfs/dbraw/zinc/39/77/59/1066397759.db2.gz QMIULFBMQNWGKB-GIDUJCDVSA-N 0 0 515.049 2.100 40 30 KEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000409113374 1066403425 /nfs/dbraw/zinc/40/34/25/1066403425.db2.gz AMNDHYVSMGFSJC-RUZDIDTESA-N 0 0 568.677 2.305 40 30 KEEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 ZINC000409113381 1066403497 /nfs/dbraw/zinc/40/34/97/1066403497.db2.gz AMNDHYVSMGFSJC-VWLOTQADSA-N 0 0 568.677 2.305 40 30 KEEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1I ZINC000409139747 1066404577 /nfs/dbraw/zinc/40/45/77/1066404577.db2.gz BUGBHCYXPRDRQH-LFIBNONCSA-N 0 0 512.325 2.198 40 30 KEEBRN O=[N+]([O-])c1ccc(Oc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)nc1 ZINC000409194404 1066409181 /nfs/dbraw/zinc/40/91/81/1066409181.db2.gz KZGHVFIQQBQKDZ-MYYYXRDXSA-N 0 0 507.511 2.086 40 30 KEEBRN C#CCOc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1I ZINC000409196005 1066409189 /nfs/dbraw/zinc/40/91/89/1066409189.db2.gz YEFSJUFGOSTRFG-YRNVUSSQSA-N 0 0 508.053 2.430 40 30 KEEBRN CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409197042 1066408261 /nfs/dbraw/zinc/40/82/61/1066408261.db2.gz UPWSLVSNGIQROP-YUMHPJSZSA-N 0 0 551.564 2.485 40 30 KEEBRN COc1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000409202531 1066213102 /nfs/dbraw/zinc/21/31/02/1066213102.db2.gz UDPQRMOMBRIRTQ-WPWMEQJKSA-N 0 0 550.576 2.487 40 30 KEEBRN Cc1ccc(NC(=O)COC(=O)c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1 ZINC000409204964 1066409183 /nfs/dbraw/zinc/40/91/83/1066409183.db2.gz MNKMIBVIGBZIOY-MIXAMLLLSA-N 0 0 560.615 2.095 40 30 KEEBRN COc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OCC(=O)N1CCOCC1 ZINC000409206023 1066409163 /nfs/dbraw/zinc/40/91/63/1066409163.db2.gz UQHFKRFFYVZGIU-VEILYXNESA-N 0 0 532.605 2.330 40 30 KEEBRN CCOc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)N1CCOCC1 ZINC000409206075 1066409151 /nfs/dbraw/zinc/40/91/51/1066409151.db2.gz HHJVUBSFJMEBBX-IMRQLAEWSA-N 0 0 524.626 2.154 40 30 KEEBRN CCOC(=O)COc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC ZINC000409206982 1066409071 /nfs/dbraw/zinc/40/90/71/1066409071.db2.gz XYJVZPUFRZAELG-QQXSKIMKSA-N 0 0 507.551 2.270 40 30 KEEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1 ZINC000409292115 1066410891 /nfs/dbraw/zinc/41/08/91/1066410891.db2.gz SBVTTXBEIKVWOR-UHFFFAOYSA-N 0 0 530.335 2.495 40 30 KEEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1 ZINC000409295237 1066410968 /nfs/dbraw/zinc/41/09/68/1066410968.db2.gz QHWVHTWCFHVSBG-UHFFFAOYSA-N 0 0 530.335 2.495 40 30 KEEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1 ZINC000409307577 1066213032 /nfs/dbraw/zinc/21/30/32/1066213032.db2.gz TTXPPRQBFAMFKF-UHFFFAOYSA-N 0 0 530.335 2.495 40 30 KEEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c([N+](=O)[O-])c1 ZINC000409307744 1066410751 /nfs/dbraw/zinc/41/07/51/1066410751.db2.gz WBAUQMMCOFNZIJ-UHFFFAOYSA-N 0 0 504.297 2.385 40 30 KEEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1 ZINC000409346335 1066411906 /nfs/dbraw/zinc/41/19/06/1066411906.db2.gz KMPSJXHJOKJLGY-UHFFFAOYSA-N 0 0 531.363 2.383 40 30 KEEBRN 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