smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Nc1ccccc1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Nc3ccccc3)ccc1-2 ZINC000001471038 551680465 /nfs/dbraw/zinc/68/04/65/551680465.db2.gz SDJNDZFHZIPMEX-UHFFFAOYSA-N 0 2 505.577 4.495 50 30 KIEALN C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nc2sc(C)c(C)c2c1=O ZINC000001860521 551717131 /nfs/dbraw/zinc/71/71/31/551717131.db2.gz YAFKJQIPRQFWOJ-UHFFFAOYSA-N 0 2 570.722 4.199 50 30 KIEALN COc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Oc4ccc(OC)cc4)ccc2-3)cc1 ZINC000001886329 551725637 /nfs/dbraw/zinc/72/56/37/551725637.db2.gz MFBYEIYUHIXHGZ-UHFFFAOYSA-N 0 2 567.597 4.446 50 30 KIEALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c(Br)c(Br)c1OCC#N ZINC000002086184 551756093 /nfs/dbraw/zinc/75/60/93/551756093.db2.gz IAENJBFOWWCJCZ-GDNBJRDFSA-N 0 2 579.201 4.188 50 30 KIEALN O=C([O-])c1ccc(N2C(=O)C[C@@H](SC(Nc3ccccc3)=[NH+]Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000002290523 552088123 /nfs/dbraw/zinc/08/81/23/552088123.db2.gz RETLVZRQVOTGJJ-JOCHJYFZSA-N 0 2 503.536 4.147 50 30 KIEALN C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000002605390 552136030 /nfs/dbraw/zinc/13/60/30/552136030.db2.gz LKUZSDWPXZRBPF-UHFFFAOYSA-N 0 2 596.760 4.461 50 30 KIEALN C=CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000002936654 552227210 /nfs/dbraw/zinc/22/72/10/552227210.db2.gz ZJJOGECJZYSJAF-MHWRWJLKSA-N 0 2 534.306 4.380 50 30 KIEALN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC ZINC000002961544 552233792 /nfs/dbraw/zinc/23/37/92/552233792.db2.gz OZJRSUSTOOBFKM-NTUHNPAUSA-N 0 2 598.777 4.202 50 30 KIEALN COc1ccc(OS(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)Oc4cccc(OC)c4)ccc2-3)cc1 ZINC000003062221 552282942 /nfs/dbraw/zinc/28/29/42/552282942.db2.gz ZWAFVFPYOITVKP-DQSJHHFOSA-N 0 2 567.597 4.446 50 30 KIEALN O=S(=O)(Oc1ccccc1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Oc3ccccc3)ccc1-2 ZINC000003076982 552285253 /nfs/dbraw/zinc/28/52/53/552285253.db2.gz ZFMVMGYSOMQCNU-UHFFFAOYSA-N 0 2 507.545 4.429 50 30 KIEALN O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCCC3)ccc1-2)N1CCCCCC1 ZINC000003098845 552287997 /nfs/dbraw/zinc/28/79/97/552287997.db2.gz XHGDSLZLEABJNI-UHFFFAOYSA-N 0 2 517.673 4.023 50 30 KIEALN C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1cccs1 ZINC000003617958 552392643 /nfs/dbraw/zinc/39/26/43/552392643.db2.gz KAOACZIYOCXNNG-UHFFFAOYSA-N 0 2 518.671 4.181 50 30 KIEALN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nc21 ZINC000003619797 552393175 /nfs/dbraw/zinc/39/31/75/552393175.db2.gz OYTLQMDPRSVLDM-UHFFFAOYSA-N 0 2 537.652 4.154 50 30 KIEALN Oc1c(Br)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c(O)c1Br ZINC000004109512 552437687 /nfs/dbraw/zinc/43/76/87/552437687.db2.gz JYKQTTOJDLHHLN-FSJBWODESA-N 0 2 555.275 4.234 50 30 KIEALN Oc1c(Br)cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c1Br ZINC000004109512 552437685 /nfs/dbraw/zinc/43/76/85/552437685.db2.gz JYKQTTOJDLHHLN-FSJBWODESA-N 0 2 555.275 4.234 50 30 KIEALN C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000004209197 552449248 /nfs/dbraw/zinc/44/92/48/552449248.db2.gz YXXPGFCECXMYMO-DHDCSXOGSA-N 0 2 538.725 4.184 50 30 KIEALN COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Nc4ccc(C(=O)OC)cc4)ccc2-3)cc1 ZINC000005344993 552497702 /nfs/dbraw/zinc/49/77/02/552497702.db2.gz ZTLKLHMSTTYWSB-UHFFFAOYSA-N 0 2 621.649 4.068 50 30 KIEALN COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)nn1 ZINC000005345204 552497931 /nfs/dbraw/zinc/49/79/31/552497931.db2.gz CRKZOMMPDOLCMT-UFFVCSGVSA-N 0 2 542.209 4.267 50 30 KIEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccc(F)cc1 ZINC000006023615 552520198 /nfs/dbraw/zinc/52/01/98/552520198.db2.gz KXYRCMYGDPTYPW-HXUWFJFHSA-N 0 2 555.521 4.399 50 30 KIEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccc(F)cc1 ZINC000006023616 552520281 /nfs/dbraw/zinc/52/02/81/552520281.db2.gz KXYRCMYGDPTYPW-FQEVSTJZSA-N 0 2 555.521 4.399 50 30 KIEALN O=[N+]([O-])c1cc(S(=O)(=O)Oc2ccccc2)cc2c1-c1c(cc(S(=O)(=O)Oc3ccccc3)cc1[N+](=O)[O-])C2=NO ZINC000008397657 552997346 /nfs/dbraw/zinc/99/73/46/552997346.db2.gz GHLRKYYWBOGASY-UHFFFAOYSA-N 0 2 597.539 4.245 50 30 KIEALN Cc1ccc(C)c(Nc2nc(N=NCc3cc(Br)c(O)c(Br)c3O)nc(N3CCOCC3)n2)c1 ZINC000008427615 553020376 /nfs/dbraw/zinc/02/03/76/553020376.db2.gz TUSYTBWWHXUDMQ-OPEKNORGSA-N 0 2 593.280 4.451 50 30 KIEALN CN(C)c1nc(N=NCc2cc(Br)c(O)c(Br)c2O)nc(Nc2ccc(F)cc2)n1 ZINC000008435484 553030590 /nfs/dbraw/zinc/03/05/90/553030590.db2.gz IMPPWUONJDONQO-GZIVZEMBSA-N 0 2 541.179 4.203 50 30 KIEALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)nc(C)n1 ZINC000008442292 553043209 /nfs/dbraw/zinc/04/32/09/553043209.db2.gz RACBCKPJYOVRKR-UHFFFAOYSA-N 0 2 524.365 4.301 50 30 KIEALN CCOc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000008452798 553064698 /nfs/dbraw/zinc/06/46/98/553064698.db2.gz BIQKTYBLHUFHHL-UHFFFAOYSA-N 0 2 642.159 4.314 50 30 KIEALN Cc1cc(C)n(-c2nc(N=NCc3cc(Br)cc([N+](=O)[O-])c3O)nc(Nc3ccccc3)n2)n1 ZINC000008456363 553074443 /nfs/dbraw/zinc/07/44/43/553074443.db2.gz CZCVGKBZRBSLAL-FOKLQQMPSA-N 0 2 524.339 4.240 50 30 KIEALN COc1c(N2CCN(C(=S)Nc3ccc(F)cc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000008672663 553110832 /nfs/dbraw/zinc/11/08/32/553110832.db2.gz XXWVTKABRGAPIY-CQSZACIVSA-N 0 2 528.581 4.449 50 30 KIEALN COc1c(N2CCN(C(=S)Nc3ccc(F)cc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000008672665 553110780 /nfs/dbraw/zinc/11/07/80/553110780.db2.gz XXWVTKABRGAPIY-AWEZNQCLSA-N 0 2 528.581 4.449 50 30 KIEALN COc1ccccc1-n1c2nc3ccccc3nc2c(C#N)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000008744267 553134168 /nfs/dbraw/zinc/13/41/68/553134168.db2.gz QOGIUWCGHKQQGD-UHFFFAOYSA-N 0 2 500.496 4.163 50 30 KIEALN CCOc1cc(C#N)c(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1OCC ZINC000008846630 553166336 /nfs/dbraw/zinc/16/63/36/553166336.db2.gz RZLIEJMHSLPTNT-UHFFFAOYSA-N 0 2 510.528 4.317 50 30 KIEALN Cc1cc(Br)c(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3O)nc(N3CCOCC3)[nH]2)cc1Cl ZINC000008872136 553172503 /nfs/dbraw/zinc/17/25/03/553172503.db2.gz KGVYDHOZPNKHSX-MYKKPKGFSA-N 0 2 563.800 4.236 50 30 KIEALN COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000009310674 553239084 /nfs/dbraw/zinc/23/90/84/553239084.db2.gz VUBDMNLZYYIHAI-QHCPKHFHSA-N 0 2 503.580 4.279 50 30 KIEALN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000009464802 553269386 /nfs/dbraw/zinc/26/93/86/553269386.db2.gz QYLILYAPZFQONN-GOSISDBHSA-N 0 2 503.280 4.382 50 30 KIEALN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000009464805 553269289 /nfs/dbraw/zinc/26/92/89/553269289.db2.gz QYLILYAPZFQONN-SFHVURJKSA-N 0 2 503.280 4.382 50 30 KIEALN COc1ccc(/C=N/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2c2cccc(O)c2)cc1OC ZINC000013689042 553485675 /nfs/dbraw/zinc/48/56/75/553485675.db2.gz JOCGLJLOUSPAJG-JHGKUZQFSA-N 0 2 504.568 4.277 50 30 KIEALN COc1ccc(/C=N/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2c2cccc(O)c2)cc1OC ZINC000013689046 553485705 /nfs/dbraw/zinc/48/57/05/553485705.db2.gz JOCGLJLOUSPAJG-COSJLYJISA-N 0 2 504.568 4.277 50 30 KIEALN COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000013777777 553490185 /nfs/dbraw/zinc/49/01/85/553490185.db2.gz VUBDMNLZYYIHAI-HSZRJFAPSA-N 0 2 503.580 4.279 50 30 KIEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nc(N(c3ccccc3)c3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000013940160 553496160 /nfs/dbraw/zinc/49/61/60/553496160.db2.gz XQUDVMBRDRLFGI-OVVQPSECSA-N 0 2 512.530 4.238 50 30 KIEALN COc1ccc(Nc2nc(N=NCc3ccc(O)c([N+](=O)[O-])c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921143 553521211 /nfs/dbraw/zinc/52/12/11/553521211.db2.gz OYNMGNZBTKBZNY-ZMOGYAJESA-N 0 2 517.462 4.335 50 30 KIEALN COc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921186 553521293 /nfs/dbraw/zinc/52/12/93/553521293.db2.gz YEEHWDJWEMYIIZ-ZMOGYAJESA-N 0 2 517.462 4.335 50 30 KIEALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000016268265 553558036 /nfs/dbraw/zinc/55/80/36/553558036.db2.gz BYIAYSWWMNIPSS-VXLYETTFSA-N 0 2 514.563 4.301 50 30 KIEALN O=C([O-])c1ccc(N2C(=O)C[C@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000017824203 553600023 /nfs/dbraw/zinc/60/00/23/553600023.db2.gz ZRCYCSUOIULTQF-QFIPXVFZSA-N 0 2 521.526 4.095 50 30 KIEALN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1O ZINC000020310374 553637180 /nfs/dbraw/zinc/63/71/80/553637180.db2.gz RYYSMIAQEDLSGX-HXUWFJFHSA-N 0 2 511.789 4.263 50 30 KIEALN O=C(c1cc(Cl)ccc1O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020310374 553637179 /nfs/dbraw/zinc/63/71/79/553637179.db2.gz RYYSMIAQEDLSGX-HXUWFJFHSA-N 0 2 511.789 4.263 50 30 KIEALN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1O ZINC000020310377 553637100 /nfs/dbraw/zinc/63/71/00/553637100.db2.gz RYYSMIAQEDLSGX-FQEVSTJZSA-N 0 2 511.789 4.263 50 30 KIEALN O=C(c1cc(Cl)ccc1O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020310377 553637098 /nfs/dbraw/zinc/63/70/98/553637098.db2.gz RYYSMIAQEDLSGX-FQEVSTJZSA-N 0 2 511.789 4.263 50 30 KIEALN CCCOc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020310684 553637557 /nfs/dbraw/zinc/63/75/57/553637557.db2.gz KVTQZXKWOXZYCA-DEOSSOPVSA-N 0 2 515.006 4.135 50 30 KIEALN CCCOc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020310687 553637590 /nfs/dbraw/zinc/63/75/90/553637590.db2.gz KVTQZXKWOXZYCA-XMMPIXPASA-N 0 2 515.006 4.135 50 30 KIEALN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3O)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1 ZINC000033353320 553924379 /nfs/dbraw/zinc/92/43/79/553924379.db2.gz UNISYXXNNGBABD-KJJARBMXSA-N 0 2 562.343 4.455 50 30 KIEALN CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)[O-])c[nH+]1)C[C@H]2c1ccc(C#N)cc1 ZINC000043130513 554297353 /nfs/dbraw/zinc/29/73/53/554297353.db2.gz LILGMDXLRPEBNH-HFZDXXHNSA-N 0 2 536.375 4.399 50 30 in-vitro KIEALN N#Cc1ccccc1COC(=O)c1cc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)ccc1Cl ZINC000059627149 554415625 /nfs/dbraw/zinc/41/56/25/554415625.db2.gz CJXMADLKNUKSFW-RMKNXTFCSA-N 0 2 518.869 4.284 50 30 KIEALN O=C(C[C@H]1SC(N2CCOCC2)=NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000059690586 554424408 /nfs/dbraw/zinc/42/44/08/554424408.db2.gz MUAAAYIQEQIONT-GFCCVEGCSA-N 0 2 519.464 4.228 50 30 KIEALN O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000059690590 554424384 /nfs/dbraw/zinc/42/43/84/554424384.db2.gz MUAAAYIQEQIONT-LBPRGKRZSA-N 0 2 519.464 4.228 50 30 KIEALN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070672134 553601903 /nfs/dbraw/zinc/60/19/03/553601903.db2.gz GCCJBFBIMQSRGZ-KIIFSIRFSA-N 0 2 607.704 4.200 50 30 biogenic KIEALN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccc(O)c([N+](=O)[O-])c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070672138 553601766 /nfs/dbraw/zinc/60/17/66/553601766.db2.gz GCCJBFBIMQSRGZ-YPAKRUIGSA-N 0 2 607.704 4.200 50 30 biogenic KIEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000070672164 553601858 /nfs/dbraw/zinc/60/18/58/553601858.db2.gz LGJGZAYJXOXHFV-SHLZSQHWSA-N 0 2 625.719 4.156 50 30 biogenic KIEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000070672168 553601732 /nfs/dbraw/zinc/60/17/32/553601732.db2.gz LGJGZAYJXOXHFV-VEYGKUDKSA-N 0 2 625.719 4.156 50 30 biogenic KIEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000070672173 553601884 /nfs/dbraw/zinc/60/18/84/553601884.db2.gz LGJGZAYJXOXHFV-RXZGUKGPSA-N 0 2 625.719 4.156 50 30 biogenic KIEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000070672178 553601818 /nfs/dbraw/zinc/60/18/18/553601818.db2.gz LGJGZAYJXOXHFV-QPFDNLTQSA-N 0 2 625.719 4.156 50 30 biogenic KIEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 ZINC000070700410 553618595 /nfs/dbraw/zinc/61/85/95/553618595.db2.gz OPANMDJNUGRZNI-ZMYXJEMXSA-N 0 2 595.693 4.363 50 30 KIEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12 ZINC000070700414 553618663 /nfs/dbraw/zinc/61/86/63/553618663.db2.gz OPANMDJNUGRZNI-VMLQHILMSA-N 0 2 595.693 4.363 50 30 KIEALN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3C[C@@H](C)O[C@@H](C)C3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000085898529 553690873 /nfs/dbraw/zinc/69/08/73/553690873.db2.gz BRABDVQJAQWAGD-ANWKTOLDSA-N 0 2 808.922 4.067 50 30 KIEALN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCCCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000085907267 553692031 /nfs/dbraw/zinc/69/20/31/553692031.db2.gz AFAZEQKSVKDGFX-FXLBWVNPSA-N 0 2 778.896 4.444 50 30 KIEALN C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1C1CCCCC1 ZINC000096021914 553718173 /nfs/dbraw/zinc/71/81/73/553718173.db2.gz YLPGGUGZTRJINM-UHFFFAOYSA-N 0 2 541.703 4.450 50 30 KIEALN N#Cc1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccc([N+](=O)[O-])cc4)[nH]c3-c3ccccc3)C2=O)c1 ZINC000096422946 553754550 /nfs/dbraw/zinc/75/45/50/553754550.db2.gz DAJKMXCGUXXYIY-UCQKPKSFSA-N 0 2 506.478 4.118 50 30 KIEALN N#Cc1cccc(CN2C(=O)NC(=CC3C(=O)N(c4ccc([N+](=O)[O-])cc4)N=C3c3ccccc3)C2=O)c1 ZINC000096422946 553754549 /nfs/dbraw/zinc/75/45/49/553754549.db2.gz DAJKMXCGUXXYIY-UCQKPKSFSA-N 0 2 506.478 4.118 50 30 KIEALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097945213 553770652 /nfs/dbraw/zinc/77/06/52/553770652.db2.gz BYMTUSSTJACIAH-UHFFFAOYSA-N 0 2 501.352 4.351 50 30 KIEALN COc1c(Br)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1Br ZINC000097957930 553849859 /nfs/dbraw/zinc/84/98/59/553849859.db2.gz WPPKRVMWZBQSPU-GENGVREBSA-N 0 2 554.264 4.479 50 30 KIEALN COc1c(Br)cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1Br ZINC000097957930 553849857 /nfs/dbraw/zinc/84/98/57/553849857.db2.gz WPPKRVMWZBQSPU-GENGVREBSA-N 0 2 554.264 4.479 50 30 KIEALN COc1c(Br)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1Br ZINC000097957931 553849692 /nfs/dbraw/zinc/84/96/92/553849692.db2.gz WPPKRVMWZBQSPU-VYPBGABDSA-N 0 2 554.264 4.479 50 30 KIEALN COc1c(Br)cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc1Br ZINC000097957931 553849685 /nfs/dbraw/zinc/84/96/85/553849685.db2.gz WPPKRVMWZBQSPU-VYPBGABDSA-N 0 2 554.264 4.479 50 30 KIEALN COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097958688 553856832 /nfs/dbraw/zinc/85/68/32/553856832.db2.gz SLTDHJRRYQHODF-SQEMJAKJSA-N 0 2 678.530 4.326 50 30 KIEALN COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097958688 553856829 /nfs/dbraw/zinc/85/68/29/553856829.db2.gz SLTDHJRRYQHODF-SQEMJAKJSA-N 0 2 678.530 4.326 50 30 KIEALN COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097958689 553856804 /nfs/dbraw/zinc/85/68/04/553856804.db2.gz SLTDHJRRYQHODF-FEGPCZTRSA-N 0 2 678.530 4.326 50 30 KIEALN COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097958689 553856801 /nfs/dbraw/zinc/85/68/01/553856801.db2.gz SLTDHJRRYQHODF-FEGPCZTRSA-N 0 2 678.530 4.326 50 30 KIEALN C#CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000097960555 553872249 /nfs/dbraw/zinc/87/22/49/553872249.db2.gz ZFGBRCQJJCLKOU-OQLLNIDSSA-N 0 2 536.709 4.472 50 30 KIEALN C=CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000097960565 553872672 /nfs/dbraw/zinc/87/26/72/553872672.db2.gz NBVIZVBLHSNYMO-AUWJEWJLSA-N 0 2 548.289 4.100 50 30 KIEALN COc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(I)cc(I)c2O)c1 ZINC000097970492 553954989 /nfs/dbraw/zinc/95/49/89/553954989.db2.gz FZOCFRAZUHSXPZ-UFWORHAWSA-N 0 2 578.173 4.413 50 30 KIEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097970637 553956754 /nfs/dbraw/zinc/95/67/54/553956754.db2.gz YJBLLJNHDOSJKS-LJQANCHMSA-N 0 2 617.430 4.269 50 30 KIEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cc(Br)c(O)c(OC)c2)nc1C ZINC000097970638 553956727 /nfs/dbraw/zinc/95/67/27/553956727.db2.gz YJBLLJNHDOSJKS-IBGZPJMESA-N 0 2 617.430 4.269 50 30 KIEALN COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(I)cc(I)c2O)cc1 ZINC000097970663 553957215 /nfs/dbraw/zinc/95/72/15/553957215.db2.gz OZGMCHVCYDDODZ-UFWORHAWSA-N 0 2 578.173 4.413 50 30 KIEALN Oc1c(I)cc(I)cc1C=Nn1c(=S)[nH]nc1-c1ccccc1 ZINC000097970907 553959276 /nfs/dbraw/zinc/95/92/76/553959276.db2.gz CQIZCQBGJUKNHA-QGMBQPNBSA-N 0 2 548.147 4.405 50 30 KIEALN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000097980624 553990338 /nfs/dbraw/zinc/99/03/38/553990338.db2.gz WBZPZZZUIGKIQE-UHFFFAOYSA-N 0 2 532.669 4.052 50 30 KIEALN CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(C2CCCCC2)c2cc(Br)c(O)c(CN3CCOCC3)c21 ZINC000098006331 554061493 /nfs/dbraw/zinc/06/14/93/554061493.db2.gz NCVXTCLMDQZDNZ-UHFFFAOYSA-N 0 2 602.574 4.265 50 30 KIEALN O=C([O-])c1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000100080370 554206654 /nfs/dbraw/zinc/20/66/54/554206654.db2.gz ZRCYCSUOIULTQF-JOCHJYFZSA-N 0 2 521.526 4.095 50 30 KIEALN CCOc1ccc(NC(=[NH+]Cc2ccc3c(c2)OCO3)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000100080377 554206777 /nfs/dbraw/zinc/20/67/77/554206777.db2.gz HJHTUVLNBHRHEL-XMMPIXPASA-N 0 2 547.589 4.355 50 30 KIEALN C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000100192515 554245196 /nfs/dbraw/zinc/24/51/96/554245196.db2.gz XFSSCFJOFLRQGE-YVLHZVERSA-N 0 2 532.334 4.148 50 30 KIEALN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I ZINC000100192933 554245498 /nfs/dbraw/zinc/24/54/98/554245498.db2.gz QIMPPWHGOOPKAO-OQLLNIDSSA-N 0 2 614.177 4.435 50 30 KIEALN CCOC(=O)c1sc(N=CC2C(=O)N(c3ccc(I)cc3)N=C2C)c(C#N)c1C ZINC000100207802 554248315 /nfs/dbraw/zinc/24/83/15/554248315.db2.gz GWIDOVVSBKLOGL-YBEGLDIGSA-N 0 2 520.352 4.428 50 30 KIEALN CCOC(=O)c1sc(N=CC2C(=O)N(c3ccc(I)cc3)N=C2C)c(C#N)c1C ZINC000100207805 554248291 /nfs/dbraw/zinc/24/82/91/554248291.db2.gz GWIDOVVSBKLOGL-MHWRWJLKSA-N 0 2 520.352 4.428 50 30 KIEALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c(Br)c(Br)c1OCC#N ZINC000100230279 554256197 /nfs/dbraw/zinc/25/61/97/554256197.db2.gz IAENJBFOWWCJCZ-XNTDXEJSSA-N 0 2 579.201 4.188 50 30 KIEALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccccc4C#N)c(OC)c3)C2=O)cc1 ZINC000100345156 554330012 /nfs/dbraw/zinc/33/00/12/554330012.db2.gz PGSOEWHGVDMPKU-NHDPSOOVSA-N 0 2 609.376 4.425 50 30 KIEALN COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000100570664 554421938 /nfs/dbraw/zinc/42/19/38/554421938.db2.gz VHFPHTWPRZNJCB-XMMPIXPASA-N 0 2 533.606 4.287 50 30 KIEALN COc1ccc(CC[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000100570669 554421824 /nfs/dbraw/zinc/42/18/24/554421824.db2.gz VHFPHTWPRZNJCB-DEOSSOPVSA-N 0 2 533.606 4.287 50 30 KIEALN O=C(C=C(O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1 ZINC000100742309 554463436 /nfs/dbraw/zinc/46/34/36/554463436.db2.gz QQRDWYMQTOCZOF-UHFFFAOYSA-N 0 2 517.881 4.247 50 30 KIEALN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1cc(Br)ccc1O ZINC000100989963 554549868 /nfs/dbraw/zinc/54/98/68/554549868.db2.gz AVKGVMVYNIAIOU-OAQYLSRUSA-N 0 2 535.822 4.109 50 30 KIEALN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1cc(Br)ccc1O ZINC000100989967 554549932 /nfs/dbraw/zinc/54/99/32/554549932.db2.gz AVKGVMVYNIAIOU-NRFANRHFSA-N 0 2 535.822 4.109 50 30 KIEALN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cc(Br)ccc1O ZINC000100989996 554549789 /nfs/dbraw/zinc/54/97/89/554549789.db2.gz VVLRAHIIYAOWLA-OAQYLSRUSA-N 0 2 580.273 4.218 50 30 KIEALN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1cc(Br)ccc1O ZINC000100989998 554549925 /nfs/dbraw/zinc/54/99/25/554549925.db2.gz VVLRAHIIYAOWLA-NRFANRHFSA-N 0 2 580.273 4.218 50 30 KIEALN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cc(Cl)ccc1O ZINC000100990016 554549847 /nfs/dbraw/zinc/54/98/47/554549847.db2.gz PAFNHTGWCHHZGH-OAQYLSRUSA-N 0 2 535.822 4.109 50 30 KIEALN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1cc(Cl)ccc1O ZINC000100990017 554549857 /nfs/dbraw/zinc/54/98/57/554549857.db2.gz PAFNHTGWCHHZGH-NRFANRHFSA-N 0 2 535.822 4.109 50 30 KIEALN CCCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000101162733 554660321 /nfs/dbraw/zinc/66/03/21/554660321.db2.gz HIAAJMXAQSRBCH-XMMPIXPASA-N 0 2 559.457 4.244 50 30 KIEALN CCCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000101162736 554660355 /nfs/dbraw/zinc/66/03/55/554660355.db2.gz HIAAJMXAQSRBCH-DEOSSOPVSA-N 0 2 559.457 4.244 50 30 KIEALN O=C(C[C@H]1SC(N2CCOCC2)=NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F ZINC000101253890 554694476 /nfs/dbraw/zinc/69/44/76/554694476.db2.gz BEVMUMQMJHAOAL-GFCCVEGCSA-N 0 2 519.464 4.228 50 30 KIEALN O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F ZINC000101253892 554694457 /nfs/dbraw/zinc/69/44/57/554694457.db2.gz BEVMUMQMJHAOAL-LBPRGKRZSA-N 0 2 519.464 4.228 50 30 KIEALN 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