smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCC(N2CCOC[C@H]2c2nc(-c3ccc(S(C)(=O)=O)cc3)c[nH]2)CC1 ZINC000067898823 291319696 /nfs/dbraw/zinc/31/96/96/291319696.db2.gz NSXFNRGTQVHVHS-FQEVSTJZSA-N 0 0 432.546 1.864 40 0 biogenic,in-vitro IDABRN COC(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(C)=O)C(C)C ZINC000003838905 291322867 /nfs/dbraw/zinc/32/28/67/291322867.db2.gz XFAAFPSNRINCLK-RRQGHBQHSA-N 0 0 440.447 1.390 40 0 biogenic,in-vitro IDABRN COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cccs1 ZINC000005398189 291322868 /nfs/dbraw/zinc/32/28/68/291322868.db2.gz CFZPEVDQPFHVMY-GDBMZVCRSA-N 0 0 444.513 1.784 40 0 biogenic,in-vitro IDABRN CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)c1 ZINC000003842021 291321976 /nfs/dbraw/zinc/32/19/76/291321976.db2.gz CADKNAWNZWCULU-VNTMZGSJSA-N 0 0 436.472 1.669 40 0 biogenic,in-vitro IDABRN CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCc3ccccc3C2)cc1 ZINC000030879611 291321991 /nfs/dbraw/zinc/32/19/91/291321991.db2.gz XPUGZFPCVOETRJ-WZYRSQIMSA-N 0 0 425.529 1.030 40 0 biogenic,in-vitro IDABRN Cc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc(N(C)C)cc2)cc1 ZINC000003842003 291326308 /nfs/dbraw/zinc/32/63/08/291326308.db2.gz WKCVHQABIQWDJR-UWHLTILDSA-N 0 0 434.500 1.852 40 0 biogenic,in-vitro IDABRN Cc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccco3)n2)cc1 ZINC000005433933 291326703 /nfs/dbraw/zinc/32/67/03/291326703.db2.gz ZSEXNVVTNMCGKW-RAUXBKROSA-N 0 0 442.497 1.970 40 0 biogenic,in-vitro IDABRN CS(=O)(=O)c1ccc(OC[C@@]2(CNC(=O)COc3ccccc3)C[C@@H](O)[C@@H](O)C2)cc1 ZINC000107283786 291325382 /nfs/dbraw/zinc/32/53/82/291325382.db2.gz VWDZPUUQKAPERR-XVAYZXCPSA-N 0 0 449.525 1.166 40 0 biogenic,in-vitro IDABRN O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2CO)cc1)C1CCOCC1 ZINC000072321262 291327749 /nfs/dbraw/zinc/32/77/49/291327749.db2.gz ZRMOWSRNEOGDLO-IFMALSPDSA-N 0 0 425.485 1.908 40 0 biogenic,in-vitro IDABRN O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(F)c3)C2)C(=O)N1Cc1ccccc1F ZINC000225390372 291328805 /nfs/dbraw/zinc/32/88/05/291328805.db2.gz OKOYLOIRXLFNEW-QUCCMNQESA-N 0 0 427.451 1.523 40 0 biogenic,in-vitro IDABRN O=C(CN1CCOCC1)N1CC[C@@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 ZINC000019761353 193913266 /nfs/dbraw/zinc/91/32/66/193913266.db2.gz VBUDKHCMDJYJOQ-GOSISDBHSA-N 0 0 438.528 1.355 40 0 IDABRN CC(C)CNC(=O)c1cc([C@H]2CN(C(=O)Cn3cccnc3=O)CCO2)nc2ccccc21 ZINC000019762873 193916197 /nfs/dbraw/zinc/91/61/97/193916197.db2.gz IRRZDNKJYZBXEQ-OAQYLSRUSA-N 0 0 449.511 1.777 40 0 IDABRN COc1ccc(C)cc1S(=O)(=O)NC[C@H](C)NS(=O)(=O)c1cc(C)ccc1OC ZINC000054363272 193931473 /nfs/dbraw/zinc/93/14/73/193931473.db2.gz CVSRMHCKOVFFDV-HNNXBMFYSA-N 0 0 442.559 1.966 40 0 IDABRN COC(=O)CN1Cc2c(C(=O)Nc3ccccn3)ncn2-c2ccccc2S1(=O)=O ZINC000096266228 193948266 /nfs/dbraw/zinc/94/82/66/193948266.db2.gz CLQWSMMKSMPQAG-UHFFFAOYSA-N 0 0 427.442 1.197 40 0 IDABRN O=C(C1CCCC1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1 ZINC000096251472 193944338 /nfs/dbraw/zinc/94/43/38/193944338.db2.gz DPDMWJBLZUAQEU-CVDCTZTESA-N 0 0 427.549 1.571 40 0 IDABRN CCOC(=O)N1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC(C)C)cc2)CC1 ZINC000408610774 193978128 /nfs/dbraw/zinc/97/81/28/193978128.db2.gz VUZGOEVOZFVSDO-OAHLLOKOSA-N 0 0 427.523 1.441 40 0 IDABRN CS(=O)(=O)N(CC(=O)NCCN1CCOCC1)c1cc(Cl)c(Cl)cc1Cl ZINC000408615232 193981310 /nfs/dbraw/zinc/98/13/10/193981310.db2.gz NSSUFHTUXVOYFL-UHFFFAOYSA-N 0 0 444.768 1.861 40 0 IDABRN CC(C)C(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000035291113 519501275 /nfs/dbraw/zinc/50/12/75/519501275.db2.gz WXIIOKVHQCBBJN-UHFFFAOYSA-N 0 0 432.912 1.320 40 0 IDABRN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](c3n[nH]cc3S(C)(=O)=O)C2)cc1 ZINC000012116011 519730370 /nfs/dbraw/zinc/73/03/70/519730370.db2.gz QDEDIQZNRJBYMV-CYBMUJFWSA-N 0 0 426.520 1.340 40 0 IDABRN CCCS(=O)(=O)c1c(C(=O)OC)n2cccc(C(N)=O)c2c1S(=O)(=O)CCC ZINC000020595727 520544087 /nfs/dbraw/zinc/54/40/87/520544087.db2.gz MVUDNACOHIZISZ-UHFFFAOYSA-N 0 0 430.504 1.192 40 0 IDABRN CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCO)cc1Cl ZINC000022269343 521207625 /nfs/dbraw/zinc/20/76/25/521207625.db2.gz SEXPUKNSLJLZAQ-QGZVFWFLSA-N 0 0 426.922 1.737 40 0 IDABRN CCOC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12 ZINC000036007356 521317986 /nfs/dbraw/zinc/31/79/86/521317986.db2.gz PKAOIWFZDIPOSS-OLHJDLPCSA-N 0 0 438.509 1.291 40 0 IDABRN CCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2c1c(=O)n(C)c(=O)n2C ZINC000035312961 521372090 /nfs/dbraw/zinc/37/20/90/521372090.db2.gz LDDYGMAQYMVRAW-UHFFFAOYSA-N 0 0 444.513 1.980 40 0 IDABRN CCOc1ccccc1NC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000022228599 521522228 /nfs/dbraw/zinc/52/22/28/521522228.db2.gz IYWDRUPQOKOMGC-UHFFFAOYSA-N 0 0 447.513 1.361 40 0 IDABRN CN(C)S(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1F ZINC000022519901 521956213 /nfs/dbraw/zinc/95/62/13/521956213.db2.gz OKWXGHPYCDUHQG-UHFFFAOYSA-N 0 0 438.500 1.926 40 0 IDABRN COC(=O)c1ccc([C@@H]2c3c(n(C)c(=O)n(C)c3=O)NC(C)=C2C(=O)OC(C)C)cc1 ZINC000016807353 522169603 /nfs/dbraw/zinc/16/96/03/522169603.db2.gz NAQQXSVRXUVKTA-INIZCTEOSA-N 0 0 427.457 1.654 40 0 IDABRN COC(=O)C1=c2sc(=Cc3ccccc3)c(=O)n2[C@@H](c2ccccc2)C(C(=O)OC)=C1N ZINC000020459034 522902334 /nfs/dbraw/zinc/90/23/34/522902334.db2.gz SAVIAIFVEIRZQK-YFIXDKARSA-N 0 0 448.500 1.051 40 0 IDABRN COc1cc2c(cc1CN1CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C1)OCO2 ZINC000012184680 522999237 /nfs/dbraw/zinc/99/92/37/522999237.db2.gz MZNBBBKPCWGQGY-OKILXGFUSA-N 0 0 428.489 1.679 40 0 IDABRN CCn1c2nc(-c3cccs3)nc(C(N)=O)c2n(CC(=O)N2CCCC[C@H]2C)c1=O ZINC000012276827 523297018 /nfs/dbraw/zinc/29/70/18/523297018.db2.gz LDGJCESQFPHODR-GFCCVEGCSA-N 0 0 428.518 1.841 40 0 IDABRN CCn1c2nc(-c3cccc(F)c3)nc(C(N)=O)c2n(CC(=O)N2CCCCCC2)c1=O ZINC000012251461 523297029 /nfs/dbraw/zinc/29/70/29/523297029.db2.gz TUNDFJZYCKALMY-UHFFFAOYSA-N 0 0 440.479 1.921 40 0 IDABRN CCn1c2nc(-c3ccc(F)cc3)nc(C(N)=O)c2n(CC(=O)N2CCC(C)CC2)c1=O ZINC000012276790 523297090 /nfs/dbraw/zinc/29/70/90/523297090.db2.gz JHZAFTREHINZHO-UHFFFAOYSA-N 0 0 440.479 1.776 40 0 IDABRN CCn1cc([C@H]2C[C@H](C(=O)NCc3ccc(Cl)cc3)N(C)S(=O)(=O)N2)c(C)n1 ZINC000012130647 523482956 /nfs/dbraw/zinc/48/29/56/523482956.db2.gz MDFQXZLODDQNBA-IAGOWNOFSA-N 0 0 425.942 1.761 40 0 IDABRN CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3C(=O)C[C@@H]3C(=O)NCCN3C)cc2n1 ZINC000012230601 523780528 /nfs/dbraw/zinc/78/05/28/523780528.db2.gz DVHRGPYCINQRHW-HUUCEWRRSA-N 0 0 438.454 1.794 40 0 IDABRN COc1ccc(CC(=O)N2CC[C@H]3CC(=O)N(CCN4CCNC4=O)CC[C@H]3C2)cc1 ZINC000015673204 523897475 /nfs/dbraw/zinc/89/74/75/523897475.db2.gz YXEJUXARQCDNRB-OALUTQOASA-N 0 0 428.533 1.350 40 0 biogenic,in-vitro IDABRN COc1ccc(CC(=O)NCCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC ZINC000022226926 523901821 /nfs/dbraw/zinc/90/18/21/523901821.db2.gz ICMNYPZRSDDTHF-UHFFFAOYSA-N 0 0 448.541 1.626 40 0 IDABRN CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]([C@@H](C)O)N[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016024496 523946068 /nfs/dbraw/zinc/94/60/68/523946068.db2.gz OPNZIEVNEBUACP-ZHUCMLQESA-N 0 0 436.306 1.349 40 0 IDABRN COC(=O)[C@]1(C)[C@H](O)C[C@H](O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]12 ZINC000252506817 524014203 /nfs/dbraw/zinc/01/42/03/524014203.db2.gz VUPPXNVTSLGJHE-FFOOUDEMSA-N 0 0 436.501 1.673 40 0 biogenic,in-vitro IDABRN COC(=O)[C@]1(C)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012497897 524014651 /nfs/dbraw/zinc/01/46/51/524014651.db2.gz IZMMNXRTNWXGMV-QPXQOZNCSA-N 0 0 440.427 1.979 40 0 IDABRN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]([C@@H](C)O)N[C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000035363841 524020534 /nfs/dbraw/zinc/02/05/34/524020534.db2.gz JBPHKLSPHJFFQO-PILDZVQMSA-N 0 0 449.507 1.613 40 0 IDABRN COc1ccccc1CC(=O)N1CCC[C@@H](c2c(S(C)(=O)=O)cnc3ncnn32)C1 ZINC000012129602 524379703 /nfs/dbraw/zinc/37/97/03/524379703.db2.gz JSBXLZXQWADBDY-OAHLLOKOSA-N 0 0 429.502 1.485 40 0 IDABRN COc1ccccc1CCCNC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000022372484 524398720 /nfs/dbraw/zinc/39/87/20/524398720.db2.gz NXQYLDKDDRHCFJ-UHFFFAOYSA-N 0 0 434.514 1.981 40 0 IDABRN COc1ccccc1CN(CCN1CCOCC1)C(=O)CN1C(=O)COc2ccccc21 ZINC000035313824 524439790 /nfs/dbraw/zinc/43/97/90/524439790.db2.gz YFGVMPIXGFSSOP-UHFFFAOYSA-N 0 0 439.512 1.782 40 0 IDABRN Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C)C(=O)NC[C@H]2CCCO2)c1 ZINC000012715892 524511525 /nfs/dbraw/zinc/51/15/25/524511525.db2.gz XFTHKQFQGUFWMT-TZMCWYRMSA-N 0 0 431.518 1.463 40 0 IDABRN COc1ccc(NC(=O)C[S@](=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 ZINC000035311221 524523736 /nfs/dbraw/zinc/52/37/36/524523736.db2.gz AZEDTEXNIKJYFQ-PMERELPUSA-N 0 0 431.514 1.858 40 0 IDABRN COc1ccccc1N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 ZINC000015343524 524552761 /nfs/dbraw/zinc/55/27/61/524552761.db2.gz HALLNUFSCPRGKX-UHFFFAOYSA-N 0 0 433.530 1.917 40 0 IDABRN COc1ccccc1NC(=O)CNC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21 ZINC000033889764 524595336 /nfs/dbraw/zinc/59/53/36/524595336.db2.gz BODVAWUTDKJLSN-VDCDIQELSA-N 0 0 436.461 1.146 40 0 IDABRN COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl ZINC000016188250 525002963 /nfs/dbraw/zinc/00/29/63/525002963.db2.gz MTBFYOVDKONSHU-UHFFFAOYSA-N 0 0 447.922 1.255 40 0 IDABRN Cc1ccc(NC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C ZINC000022228690 525008781 /nfs/dbraw/zinc/00/87/81/525008781.db2.gz IPFAXGLPEDVICA-UHFFFAOYSA-N 0 0 431.514 1.579 40 0 IDABRN C[C@H]1O[C@H]2OC(=O)[C@]3(C)CC4=C(CO)C5=C(CC(=O)[C@@]4(C)[C@H](C1=O)[C@H]23)C(C)(C)OC(=O)C5 ZINC000035457816 525058181 /nfs/dbraw/zinc/05/81/81/525058181.db2.gz JIEVZPUBUDASNE-XEGJHTKUSA-N 0 0 444.480 1.790 40 0 biogenic,in-vitro IDABRN Cc1cc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)no1 ZINC000012139760 525166967 /nfs/dbraw/zinc/16/69/67/525166967.db2.gz SUGGNZVWLSALQI-UHFFFAOYSA-N 0 0 445.501 1.752 40 0 IDABRN Cc1ccccc1NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000022229393 525227870 /nfs/dbraw/zinc/22/78/70/525227870.db2.gz ZIYIKJXWQISYSX-UHFFFAOYSA-N 0 0 431.514 1.313 40 0 IDABRN COc1ccc([C@@H]2C[C@H](C(=O)Nc3cccnc3Cl)N(C)S(=O)(=O)N2)cc1OC ZINC000012129826 525260572 /nfs/dbraw/zinc/26/05/72/525260572.db2.gz ZSKIMCNQWRKZLU-UONOGXRCSA-N 0 0 440.909 1.971 40 0 IDABRN CS(=O)(=O)c1cnc(N2CCCCC2)nc1C1CCN(C(=O)c2cncc(O)c2)CC1 ZINC000072335918 525281343 /nfs/dbraw/zinc/28/13/43/525281343.db2.gz OZHRHWWOZCGNIK-UHFFFAOYSA-N 0 0 445.545 1.991 40 0 IDABRN Cc1ccnc(SC[C@H](C)Cn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)n1 ZINC000016024755 525709146 /nfs/dbraw/zinc/70/91/46/525709146.db2.gz UKWOWWYEEHLAOJ-MRVPVSSYSA-N 0 0 425.312 1.713 40 0 IDABRN Cc1ccc(=O)n(CC2(O)C[C@H]3CCC[C@@H](C2)N3C(=O)Cc2ccc3c(c2)OCO3)n1 ZINC000012161932 525976387 /nfs/dbraw/zinc/97/63/87/525976387.db2.gz JSIVHZOTRVNNRD-NHJWOMDBSA-N 0 0 425.485 1.798 40 0 IDABRN Cc1nn(Cc2noc(C(=O)NCCNC(=O)Cc3ccc(F)cc3)n2)c(C)c1Cl ZINC000021454917 526300575 /nfs/dbraw/zinc/30/05/75/526300575.db2.gz UCYMOOMHYZQJCF-UHFFFAOYSA-N 0 0 434.859 1.812 40 0 IDABRN O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)NCc1ccncc1 ZINC000022228498 526411688 /nfs/dbraw/zinc/41/16/88/526411688.db2.gz ISCMXQZNCIDROL-UHFFFAOYSA-N 0 0 444.557 1.668 40 0 IDABRN O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(=O)NCc1ccco1 ZINC000022228400 526412142 /nfs/dbraw/zinc/41/21/42/526412142.db2.gz OQQGWEVJWHGKDP-UHFFFAOYSA-N 0 0 433.530 1.866 40 0 IDABRN O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NCc1ccccc1 ZINC000022228245 526412206 /nfs/dbraw/zinc/41/22/06/526412206.db2.gz VUWBQWGGTCSWGO-UHFFFAOYSA-N 0 0 429.542 1.836 40 0 IDABRN O=C(c1ccc(CN2CCCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000022903557 526669130 /nfs/dbraw/zinc/66/91/30/526669130.db2.gz IBBPYLJGDLHWPR-UHFFFAOYSA-N 0 0 427.526 1.956 40 0 IDABRN NC(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c(F)c1 ZINC000012185736 527037814 /nfs/dbraw/zinc/03/78/14/527037814.db2.gz KLCKCMRJXFPBHB-UHFFFAOYSA-N 0 0 425.416 1.991 40 0 IDABRN Cn1c2nc(NCCNC(=O)C(C)(C)C)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000035291108 527123319 /nfs/dbraw/zinc/12/33/19/527123319.db2.gz HZXWGCAOEJSASW-UHFFFAOYSA-N 0 0 430.484 1.195 40 0 IDABRN Cn1c2nc(NCCNC(=O)C3CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000012639112 527123359 /nfs/dbraw/zinc/12/33/59/527123359.db2.gz AAJLSTREFHNGNI-UHFFFAOYSA-N 0 0 430.896 1.074 40 0 IDABRN Cn1c2nc(NCCNC(=O)c3ccccc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000012639154 527123549 /nfs/dbraw/zinc/12/35/49/527123549.db2.gz RLSSEHCHPJVPAE-UHFFFAOYSA-N 0 0 432.484 1.324 40 0 IDABRN Cc1ncc(C(=O)NCc2ccccc2)c([C@@H]2CCCN2S(=O)(=O)N2CCOCC2)n1 ZINC000019767128 527237494 /nfs/dbraw/zinc/23/74/94/527237494.db2.gz TYKJFTVMDOMYGI-IBGZPJMESA-N 0 0 445.545 1.429 40 0 IDABRN O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccncc1 ZINC000012115087 527611355 /nfs/dbraw/zinc/61/13/55/527611355.db2.gz VGUSBBKTWWNCOC-UHFFFAOYSA-N 0 0 444.557 1.749 40 0 IDABRN Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccccc2)ncc1C(=O)N1CCOCC1 ZINC000019697305 527690130 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427.207 1.067 40 0 IDABRN CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCC(C(=O)OCC)CC2)cc1 ZINC000408559564 555899257 /nfs/dbraw/zinc/89/92/57/555899257.db2.gz WALDTGPPJRNCDL-UHFFFAOYSA-N 0 0 426.535 1.946 40 0 IDABRN O=C(NCCO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 ZINC000408582485 555933811 /nfs/dbraw/zinc/93/38/11/555933811.db2.gz CQKYUTPSTKMPJA-MRXNPFEDSA-N 0 0 427.320 1.447 40 0 IDABRN CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OC ZINC000408585041 555935347 /nfs/dbraw/zinc/93/53/47/555935347.db2.gz AZGCGRFSPPGPJW-UHFFFAOYSA-N 0 0 429.476 1.712 40 0 IDABRN O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCCN1CCOCC1 ZINC000408587739 555938252 /nfs/dbraw/zinc/93/82/52/555938252.db2.gz CAYYXOKAMOEKKS-UHFFFAOYSA-N 0 0 447.557 1.035 40 0 IDABRN O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCCN1CCOCC1 ZINC000408589415 555940407 /nfs/dbraw/zinc/94/04/07/555940407.db2.gz FNUMFJHNMGFLAZ-UHFFFAOYSA-N 0 0 437.493 1.454 40 0 IDABRN CCN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)CC1 ZINC000408589488 555940458 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O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1cccnc1 ZINC000408607090 555967341 /nfs/dbraw/zinc/96/73/41/555967341.db2.gz QAINNXBQLAKJOH-UHFFFAOYSA-N 0 0 425.894 1.451 40 0 IDABRN Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(=O)N1CCOCC1 ZINC000408617885 555981445 /nfs/dbraw/zinc/98/14/45/555981445.db2.gz DXYLOBRIUVZWAU-UHFFFAOYSA-N 0 0 429.542 1.978 40 0 IDABRN COCCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)NCc3ccccc3)cc2)C1 ZINC000408614922 555985884 /nfs/dbraw/zinc/98/58/84/555985884.db2.gz JURJVJNZAZDCQQ-IBGZPJMESA-N 0 0 439.512 1.887 40 0 IDABRN COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O ZINC000408621901 555990832 /nfs/dbraw/zinc/99/08/32/555990832.db2.gz PYHONTLEAXVBQI-UHFFFAOYSA-N 0 0 449.529 1.866 40 0 IDABRN COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C ZINC000408619635 555994841 /nfs/dbraw/zinc/99/48/41/555994841.db2.gz HYRAUZWWSLHQMS-UHFFFAOYSA-N 0 0 448.497 1.820 40 0 IDABRN CC(=O)OC[C@H]1O[C@H](n2cnc3c2nc[nH]c3=S)[C@H](OC(C)=O)[C@@H]1N(C)C(C)=S ZINC000004972635 556024769 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/nfs/dbraw/zinc/04/09/63/556040963.db2.gz VHSLPNYLCJESIR-INIZCTEOSA-N 0 0 425.441 1.679 40 0 IDABRN CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c1 ZINC000408664289 556044829 /nfs/dbraw/zinc/04/48/29/556044829.db2.gz ZHVPUEPIOXSRCA-SFHVURJKSA-N 0 0 437.452 1.873 40 0 IDABRN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(=O)N(C)C ZINC000005542177 556058341 /nfs/dbraw/zinc/05/83/41/556058341.db2.gz GRETYSXPUXVOFK-GJZGRUSLSA-N 0 0 446.614 1.368 40 0 IDABRN COc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C)sc2c1 ZINC000006445022 556087919 /nfs/dbraw/zinc/08/79/19/556087919.db2.gz BJNRDFUZJFFTKP-UHFFFAOYSA-N 0 0 446.514 1.320 40 0 IDABRN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCCCC1)OCO3 ZINC000006445236 556088201 /nfs/dbraw/zinc/08/82/01/556088201.db2.gz ZRNVWJMCEYFMAK-MGPUTAFESA-N 0 0 438.488 1.998 40 0 IDABRN CCS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2 ZINC000408705566 556111579 /nfs/dbraw/zinc/11/15/79/556111579.db2.gz 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NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 ZINC000008672185 556198500 /nfs/dbraw/zinc/19/85/00/556198500.db2.gz VRLRUOHEYJCNHB-CYBMUJFWSA-N 0 0 441.506 1.513 40 0 IDABRN COCCn1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000008677500 556198873 /nfs/dbraw/zinc/19/88/73/556198873.db2.gz VZTZUOGCZZSOTK-UHFFFAOYSA-N 0 0 438.444 1.685 40 0 IDABRN CCOC(=O)/C=c1\s/c(=C\c2ccc(F)cc2)c(=O)n1CC(=O)N[C@@H]1CCCC[C@H]1C ZINC000009127325 556248242 /nfs/dbraw/zinc/24/82/42/556248242.db2.gz ZAJVTOBDHGIBFN-AFHBOHOSSA-N 0 0 446.544 1.916 40 0 IDABRN O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccco3)CC2=O)cc1)N1CCOCC1 ZINC000009233935 556262777 /nfs/dbraw/zinc/26/27/77/556262777.db2.gz GQHZTOWHZRWYCG-MRXNPFEDSA-N 0 0 427.457 1.187 40 0 IDABRN CC(=O)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C ZINC000010368142 556333406 /nfs/dbraw/zinc/33/34/06/556333406.db2.gz IFJLQZBQOGQOAX-CYBMUJFWSA-N 0 0 428.880 1.944 40 0 IDABRN CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)CC1 ZINC000010688985 556337604 /nfs/dbraw/zinc/33/76/04/556337604.db2.gz XIAGCQRXNSYUSK-MRXNPFEDSA-N 0 0 438.550 1.052 40 0 IDABRN CCCn1c2nnc(-c3cc(Br)c(O)c(OC)c3)n2c2c1c(=O)[nH]c(=O)n2C ZINC000010963463 556338238 /nfs/dbraw/zinc/33/82/38/556338238.db2.gz PFMDWXFZGGSNEB-UHFFFAOYSA-N 0 0 449.265 1.625 40 0 IDABRN COc1ccc2c(c1)O[C@@]1(CC2=O)CCC(=O)N([C@H](C)C(=O)N2CCC(O)CC2)CC1 ZINC000012086398 556399656 /nfs/dbraw/zinc/39/96/56/556399656.db2.gz MVEUIDOLOZZJGQ-CMJOXMDJSA-N 0 0 430.501 1.784 40 0 IDABRN COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 ZINC000014291878 556411996 /nfs/dbraw/zinc/41/19/96/556411996.db2.gz OFWHXJQLURMSDN-UHFFFAOYSA-N 0 0 434.470 1.755 40 0 IDABRN COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 ZINC000014595045 556428818 /nfs/dbraw/zinc/42/88/18/556428818.db2.gz BBWUCHDPEFIHLZ-UHFFFAOYSA-N 0 0 440.449 1.889 40 0 IDABRN COC(=O)c1ccc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1 ZINC000014663443 556431165 /nfs/dbraw/zinc/43/11/65/556431165.db2.gz 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CC(=O)NCc1ccc(S(=O)(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575424235 568864487 /nfs/dbraw/zinc/86/44/87/568864487.db2.gz UEWKQQPWAZPDAJ-INIZCTEOSA-N 0 0 426.516 1.294 40 0 IDABRN COc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1 ZINC000575426745 568865823 /nfs/dbraw/zinc/86/58/23/568865823.db2.gz ZEEJKIVRUQVNPO-JKSUJKDBSA-N 0 0 427.500 1.057 40 0 IDABRN CN1CCN([C@@H](c2nnnn2C(C)(C)C)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019973374 568876160 /nfs/dbraw/zinc/87/61/60/568876160.db2.gz UIXHJFIXIISIIN-GOSISDBHSA-N 0 0 425.493 1.335 40 0 IDABRN O=S(=O)(NCCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000020038285 568883958 /nfs/dbraw/zinc/88/39/58/568883958.db2.gz HVGGIAZQJKRLNU-UHFFFAOYSA-N 0 0 445.513 1.250 40 0 IDABRN O=S(=O)(c1ccc(Cl)cc1)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000104895652 568905686 /nfs/dbraw/zinc/90/56/86/568905686.db2.gz SNGDAIKCVANXGO-MRXNPFEDSA-N 0 0 436.983 1.240 40 0 IDABRN CC(C)c1ccc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000104894868 568905693 /nfs/dbraw/zinc/90/56/93/568905693.db2.gz GOHXUCSULUQICZ-IBGZPJMESA-N 0 0 444.619 1.710 40 0 IDABRN CCOc1ccc(OCC)c(S(=O)(=O)NCc2cc(C)nc(N3CCOCC3)n2)c1 ZINC000224231758 568916539 /nfs/dbraw/zinc/91/65/39/568916539.db2.gz NMCVMGZGEQGZBT-UHFFFAOYSA-N 0 0 436.534 1.898 40 0 IDABRN CCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)cc1 ZINC000226654869 569182935 /nfs/dbraw/zinc/18/29/35/569182935.db2.gz HEQTYXGTZHVIOU-RQXXJAGISA-N 0 0 429.425 1.741 40 0 IDABRN CC(C)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C ZINC000245229907 569205261 /nfs/dbraw/zinc/20/52/61/569205261.db2.gz IFAWXFBHEBGLFS-TTYPXMTQSA-N 0 0 425.529 1.777 40 0 IDABRN CCOC(=O)[C@]1(Cc2ccc(O)cc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000245229649 569205299 /nfs/dbraw/zinc/20/52/99/569205299.db2.gz CLJUXOSYNIMXSO-ISJRUSPKSA-N 0 0 426.444 1.951 40 0 IDABRN Cc1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NC4CC4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCC2)c1 ZINC000245230577 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441.513 1.804 40 0 IDABRN Cc1nonc1C(=O)NCC(=O)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1 ZINC000019713114 569235459 /nfs/dbraw/zinc/23/54/59/569235459.db2.gz DDIZCWODKTYMAO-MSOLQXFVSA-N 0 0 425.489 1.680 40 0 IDABRN CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1CN(C(=O)c2ccc(=O)n(C)n2)CCO1 ZINC000019738665 569235941 /nfs/dbraw/zinc/23/59/41/569235941.db2.gz HIMGCXQZAUBIME-HNNXBMFYSA-N 0 0 441.513 1.742 40 0 IDABRN Cc1nc([C@@H]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nc2c1CCC(=O)N2C ZINC000019738849 569236179 /nfs/dbraw/zinc/23/61/79/569236179.db2.gz GWFKAXRYGSAONW-CQSZACIVSA-N 0 0 444.513 1.643 40 0 IDABRN Cc1nc([C@H]2CCN(C(=O)Cn3c4ccccc4n(C)c3=O)C2)ncc1C(=O)N1CCCC1 ZINC000019757438 569237041 /nfs/dbraw/zinc/23/70/41/569237041.db2.gz AYJJJDOPHCJOFU-KRWDZBQOSA-N 0 0 448.527 1.691 40 0 IDABRN Cc1nc([C@H]2CCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCCC4)C2)ncc1C(N)=O ZINC000019757830 569237250 /nfs/dbraw/zinc/23/72/50/569237250.db2.gz HXGBLLDXGUIFBW-LBPRGKRZSA-N 0 0 436.438 1.994 40 0 IDABRN Cc1ccc(CS(=O)(=O)N2CC[C@H](c3ncc(C(=O)N4CCOCC4)c(C)n3)C2)cc1 ZINC000019757814 569237267 /nfs/dbraw/zinc/23/72/67/569237267.db2.gz LYCREYWRUFENIR-IBGZPJMESA-N 0 0 444.557 1.885 40 0 IDABRN CNc1cc(CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)nc([C@@H]2CCCN2C)n1 ZINC000019760738 569237778 /nfs/dbraw/zinc/23/77/78/569237778.db2.gz PNKAZKRFXGVUDI-SFHVURJKSA-N 0 0 444.561 1.990 40 0 IDABRN Cc1ncc(C(=O)NC2CCCCC2)c([C@H]2CCCCN2CC(=O)N2CCNC2=O)n1 ZINC000019767186 569239687 /nfs/dbraw/zinc/23/96/87/569239687.db2.gz GDETUIYNXDHLDD-GOSISDBHSA-N 0 0 428.537 1.926 40 0 IDABRN Cc1ncc(C(=O)NCc2ccccc2)c([C@H]2CCCCN2CC(=O)N2CCNC2=O)n1 ZINC000019767242 569239738 /nfs/dbraw/zinc/23/97/38/569239738.db2.gz ADODIBFZOPUOBY-LJQANCHMSA-N 0 0 436.516 1.794 40 0 IDABRN CCS(=O)(=O)N1C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)Oc2ccccc21 ZINC000026112548 569242178 /nfs/dbraw/zinc/24/21/78/569242178.db2.gz FFECGAOSMDUVSS-OAQYLSRUSA-N 0 0 429.542 1.948 40 0 IDABRN O=CN1CCN(C(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)CC1 ZINC000026113403 569242256 /nfs/dbraw/zinc/24/22/56/569242256.db2.gz APBGUBCIXNNGFJ-FQEVSTJZSA-N 0 0 429.498 1.085 40 0 IDABRN CS(=O)(=O)N1CC[C@H](C(=O)NCCCN2CCOCC2)Oc2ccc(Cl)cc21 ZINC000030944601 569243397 /nfs/dbraw/zinc/24/33/97/569243397.db2.gz GJEMPNDETSZSKY-QGZVFWFLSA-N 0 0 431.942 1.096 40 0 IDABRN Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cn(CC(N)=O)c4ccccc34)C2=O)c1 ZINC000033694398 569245882 /nfs/dbraw/zinc/24/58/82/569245882.db2.gz FAYZKQNXXKZCOM-ZDLGFXPLSA-N 0 0 431.452 1.966 40 0 IDABRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(N)=O)c(OC)c3)C2=O)o1 ZINC000034721381 569247521 /nfs/dbraw/zinc/24/75/21/569247521.db2.gz QOMMQPMCHZKKAT-QPEQYQDCSA-N 0 0 429.385 1.032 40 0 IDABRN CS(=O)(=O)N1C[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)Oc2ccccc21 ZINC000038831821 569248894 /nfs/dbraw/zinc/24/88/94/569248894.db2.gz RHJNWALLCQKDBX-OAQYLSRUSA-N 0 0 445.541 1.362 40 0 IDABRN CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCC(N)=O ZINC000108234874 569252753 /nfs/dbraw/zinc/25/27/53/569252753.db2.gz 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Cn1cc(C(=O)N2CCO[C@@H](c3cc(C(=O)N4CCOCC4)c4ccccc4n3)C2)cn1 ZINC000019762568 556907094 /nfs/dbraw/zinc/90/70/94/556907094.db2.gz CENMAJHJXMIIJG-OAQYLSRUSA-N 0 0 435.484 1.654 40 0 IDABRN CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@]12Cc1ccccc1C(=O)N2 ZINC000072334455 556907226 /nfs/dbraw/zinc/90/72/26/556907226.db2.gz HAHNDUMAVCXGIQ-GHTZIAJQSA-N 0 0 431.489 1.259 40 0 IDABRN COCCNC(=O)c1cc([C@H]2CCN(C(=O)c3ccc(=O)n(C)n3)C2)nc2ccccc21 ZINC000019762672 556907533 /nfs/dbraw/zinc/90/75/33/556907533.db2.gz KJOWODBIPQKVQE-HNNXBMFYSA-N 0 0 435.484 1.334 40 0 IDABRN Cc1nn(C)cc1[C@H]1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)N(C)S(=O)(=O)N1 ZINC000072335125 556907959 /nfs/dbraw/zinc/90/79/59/556907959.db2.gz NFBZOFQMQBAUTI-HUUCEWRRSA-N 0 0 431.440 1.966 40 0 IDABRN Cc1nc([C@H]2CCCN(C(=O)CN3CCOCC3)C2)ncc1C(=O)NCc1ccccc1 ZINC000019763463 556908303 /nfs/dbraw/zinc/90/83/03/556908303.db2.gz JRPUFFUENMJCNR-FQEVSTJZSA-N 0 0 437.544 1.753 40 0 IDABRN Cc1nc(CC(=O)N2CCC[C@@H](c3ncc(C(=O)N4CCOCC4)c(C)n3)C2)cs1 ZINC000019764017 556908453 /nfs/dbraw/zinc/90/84/53/556908453.db2.gz SACZNHUTDMPSGM-MRXNPFEDSA-N 0 0 429.546 1.971 40 0 IDABRN Cc1nc([C@@H]2CCCN(C(=O)CCc3ccc4c(c3)n(C)c(=O)n4C)C2)ncc1C(N)=O ZINC000019763703 556908492 /nfs/dbraw/zinc/90/84/92/556908492.db2.gz QYNQAKITJHNLPW-MRXNPFEDSA-N 0 0 436.516 1.413 40 0 IDABRN CS(=O)(=O)c1cnc(-c2ccncc2)nc1C1CCN(C(=O)CN2CCCC2=O)CC1 ZINC000072335851 556908828 /nfs/dbraw/zinc/90/88/28/556908828.db2.gz SCUVGJFTRACRAR-UHFFFAOYSA-N 0 0 443.529 1.271 40 0 IDABRN O=C(Cc1ccc2c(c1)OCO2)N1CCC([C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000072338783 556911053 /nfs/dbraw/zinc/91/10/53/556911053.db2.gz ODBOVNJXGDJASH-OAQYLSRUSA-N 0 0 429.498 1.927 40 0 IDABRN COc1ccccc1CNC(=O)c1ccc(C2CCN(S(=O)(=O)N(C)C)CC2)nc1N ZINC000019766788 556912124 /nfs/dbraw/zinc/91/21/24/556912124.db2.gz VIDIDJAHJNPICC-UHFFFAOYSA-N 0 0 447.561 1.588 40 0 IDABRN CS(=O)(=O)NCC(=O)N1CCC[C@H](c2ccc(C(=O)Nc3ccc(F)cc3)cn2)C1 ZINC000019767384 556912412 /nfs/dbraw/zinc/91/24/12/556912412.db2.gz JOJLGZGGTKBMPV-HNNXBMFYSA-N 0 0 434.493 1.728 40 0 IDABRN CS(=O)(=O)NCC(=O)N1CCC[C@@H](c2ccc(C(=O)Nc3ccc(F)cc3)cn2)C1 ZINC000019767382 556912429 /nfs/dbraw/zinc/91/24/29/556912429.db2.gz JOJLGZGGTKBMPV-OAHLLOKOSA-N 0 0 434.493 1.728 40 0 IDABRN COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)Cc2ccccc2)cc1 ZINC000409007658 556916445 /nfs/dbraw/zinc/91/64/45/556916445.db2.gz YTFNJZPSSFUGJO-UHFFFAOYSA-N 0 0 445.541 1.610 40 0 IDABRN COc1cccc(CNC(=O)Cn2nc3n(c2=O)-c2cc(Cl)ccc2C2=NCCN32)c1 ZINC000072348106 556919540 /nfs/dbraw/zinc/91/95/40/556919540.db2.gz CJCOPLLNPFZJSF-UHFFFAOYSA-N 0 0 438.875 1.593 40 0 IDABRN NC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N3)CC1 ZINC000019819006 556921684 /nfs/dbraw/zinc/92/16/84/556921684.db2.gz ILAPCZCQDVBIAZ-ZDUSSCGKSA-N 0 0 444.879 1.190 40 0 IDABRN CC1(C)NC(=O)N(CCC(=O)N2CCNC(=O)[C@H]2Cc2cccc(-c3ccccc3)c2)C1=O ZINC000072351794 556922523 /nfs/dbraw/zinc/92/25/23/556922523.db2.gz IBIWJQCPOAXHTA-HXUWFJFHSA-N 0 0 448.523 1.944 40 0 IDABRN CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3c(OC)cccc3OC)CC2)CC1 ZINC000409023040 556923213 /nfs/dbraw/zinc/92/32/13/556923213.db2.gz BRGUQMKXKHMNAI-UHFFFAOYSA-N 0 0 433.505 1.857 40 0 IDABRN Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3c(F)cccc3F)CC2)cc1 ZINC000019831548 556926848 /nfs/dbraw/zinc/92/68/48/556926848.db2.gz BAOWZDHMZOKUMD-UHFFFAOYSA-N 0 0 430.455 1.786 40 0 IDABRN COc1cccc([C@@H]2NC3=NCN(CCN4CCOCC4)CN3c3nc4ccccc4n32)c1 ZINC000019960442 556955330 /nfs/dbraw/zinc/95/53/30/556955330.db2.gz VQWQSFMXQBFVPD-JOCHJYFZSA-N 0 0 447.543 1.920 40 0 IDABRN CN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCN(S(=O)(=O)N(C)C)CC2)n1 ZINC000072376675 556955483 /nfs/dbraw/zinc/95/54/83/556955483.db2.gz FYNCZADMEMMLMQ-UHFFFAOYSA-N 0 0 432.550 1.294 40 0 IDABRN COc1cc([C@H]2CC(=O)c3cnc4c(c3C2)c(=O)n(C)c(=O)n4C)cc(OC)c1OC ZINC000019962324 556955897 /nfs/dbraw/zinc/95/58/97/556955897.db2.gz IVJSHYPXVQDEPR-LLVKDONJSA-N 0 0 425.441 1.571 40 0 IDABRN COc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3F)CC2)cc1OC ZINC000409116527 556959914 /nfs/dbraw/zinc/95/99/14/556959914.db2.gz MENTUDPELMCPCY-UHFFFAOYSA-N 0 0 437.493 1.470 40 0 IDABRN Nc1c(C(=O)[C@@H]2CCCN2C(=O)COCCN2CCCC2=O)cnn1-c1cccc(F)c1 ZINC000072391162 556961565 /nfs/dbraw/zinc/96/15/65/556961565.db2.gz ZPVNYIOOYRAYQJ-SFHVURJKSA-N 0 0 443.479 1.406 40 0 IDABRN COc1cccc2c1OC[C@@H](C(=O)N1CCC(c3nnsc3S(C)(=O)=O)CC1)C2 ZINC000072392510 556963629 /nfs/dbraw/zinc/96/36/29/556963629.db2.gz DTIHJEZCGHZCKP-AWEZNQCLSA-N 0 0 437.543 1.908 40 0 IDABRN COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000020020615 556964618 /nfs/dbraw/zinc/96/46/18/556964618.db2.gz XSWFRIFIKGJNSP-MRXNPFEDSA-N 0 0 434.514 1.972 40 0 IDABRN CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000020033039 556969203 /nfs/dbraw/zinc/96/92/03/556969203.db2.gz ZDMSRIWTOOBQPL-UHFFFAOYSA-N 0 0 439.559 1.094 40 0 IDABRN O=S(=O)(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1 ZINC000020033448 556969377 /nfs/dbraw/zinc/96/93/77/556969377.db2.gz BGECDLKNWHVTAR-UHFFFAOYSA-N 0 0 430.935 1.839 40 0 IDABRN CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1ccnc1)c1ccc2c(c1)OCCO2 ZINC000020037184 556970524 /nfs/dbraw/zinc/97/05/24/556970524.db2.gz QWEYHZSGBZPSQS-UHFFFAOYSA-N 0 0 442.497 1.726 40 0 IDABRN CCn1cc(CN2CCc3nc(C4CCN(C(=O)[C@H]5CCCO5)CC4)[nH]c(=O)c3C2)cn1 ZINC000072398937 556971101 /nfs/dbraw/zinc/97/11/01/556971101.db2.gz IIIXNNHPGBRXSE-HXUWFJFHSA-N 0 0 440.548 1.430 40 0 IDABRN CCn1cc(CN2CCc3nc(C4CCN(C(=O)[C@@H]5CCCO5)CC4)[nH]c(=O)c3C2)cn1 ZINC000072398936 556971195 /nfs/dbraw/zinc/97/11/95/556971195.db2.gz IIIXNNHPGBRXSE-FQEVSTJZSA-N 0 0 440.548 1.430 40 0 IDABRN COC(=O)c1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000020048939 556974379 /nfs/dbraw/zinc/97/43/79/556974379.db2.gz DSXNBODGTFKBSG-UHFFFAOYSA-N 0 0 438.527 1.310 40 0 IDABRN COc1ccc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000409172205 556983950 /nfs/dbraw/zinc/98/39/50/556983950.db2.gz DBYRZIHRJHRTBH-UHFFFAOYSA-N 0 0 447.513 1.047 40 0 IDABRN COc1ccccc1CN(C)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000020111303 556986079 /nfs/dbraw/zinc/98/60/79/556986079.db2.gz JYFOWKHPXSVTTR-UHFFFAOYSA-N 0 0 434.514 1.997 40 0 IDABRN CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1 ZINC000409196659 556994726 /nfs/dbraw/zinc/99/47/26/556994726.db2.gz QWSQOPXVZPLUEQ-UHFFFAOYSA-N 0 0 427.523 1.443 40 0 IDABRN CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1 ZINC000409208815 556998034 /nfs/dbraw/zinc/99/80/34/556998034.db2.gz DMHOBINBHMKCHS-IUPCOXQMSA-N 0 0 448.497 1.960 40 0 IDABRN CCOC(=O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O ZINC000409214209 557008908 /nfs/dbraw/zinc/00/89/08/557008908.db2.gz WWCFPPYPRDYLEW-HAKPAVFJSA-N 0 0 448.497 1.960 40 0 IDABRN COC(=O)COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2OC)C1=O ZINC000409233089 557024721 /nfs/dbraw/zinc/02/47/21/557024721.db2.gz JZUXIESXKCODHI-LFIBNONCSA-N 0 0 439.424 1.778 40 0 IDABRN Cc1ccc(S(=O)(=O)N2Cc3ccnn3[C@H](CC(=O)NCC3CCOCC3)C2)cc1 ZINC000585095168 557032637 /nfs/dbraw/zinc/03/26/37/557032637.db2.gz HOBODMZVHSJUDA-LJQANCHMSA-N 0 0 432.546 1.870 40 0 IDABRN Cc1ccc(S(=O)(=O)N2Cc3ccnn3[C@@H](CC(=O)NCC3CCOCC3)C2)cc1 ZINC000585095167 557032749 /nfs/dbraw/zinc/03/27/49/557032749.db2.gz HOBODMZVHSJUDA-IBGZPJMESA-N 0 0 432.546 1.870 40 0 IDABRN Cc1cc(C)cc(S(=O)(=O)N2CCn3cc(CC(=O)N4CCOCC4)nc3[C@H]2C)c1 ZINC000585098224 557033238 /nfs/dbraw/zinc/03/32/38/557033238.db2.gz SJIDKSIGASPIDK-QGZVFWFLSA-N 0 0 432.546 1.667 40 0 IDABRN O=C(Cc1ccccn1)N1CCC2(CCn3c2nn(Cc2ccccc2)c(=O)c3=O)CC1 ZINC000585106525 557040199 /nfs/dbraw/zinc/04/01/99/557040199.db2.gz NBXKVEBSQWNKIT-UHFFFAOYSA-N 0 0 431.496 1.355 40 0 IDABRN CC(C)CC(=O)NC[C@@H]1CCCc2nc3c(c(=O)n21)CN(C(=O)Cc1ccccn1)CC3 ZINC000585110209 557043443 /nfs/dbraw/zinc/04/34/43/557043443.db2.gz XHFXPRBCRUWFRY-SFHVURJKSA-N 0 0 437.544 1.805 40 0 IDABRN CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3I)C(=O)[C@H]12 ZINC000409284278 557048846 /nfs/dbraw/zinc/04/88/46/557048846.db2.gz TWGHZIWJTQCOAP-VWPFQQQWSA-N 0 0 439.205 1.667 40 0 IDABRN Cc1cc2c(cc1Br)[C@H](O)[C@](CN1CCOCC1)(N1CCOCC1)CO2 ZINC000022941723 557053981 /nfs/dbraw/zinc/05/39/81/557053981.db2.gz JMBQVTAGEXASNE-RBUKOAKNSA-N 0 0 427.339 1.587 40 0 IDABRN CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12 ZINC000409308976 557056668 /nfs/dbraw/zinc/05/66/68/557056668.db2.gz ZWVOTOWOHTYION-VMUDFCTBSA-N 0 0 439.205 1.667 40 0 IDABRN CC1=NN(C)[C@@H]2C(N3CCN(CC(=O)c4cccc(Br)c4)CC3)=NC=N[C@H]12 ZINC000082086858 557058232 /nfs/dbraw/zinc/05/82/32/557058232.db2.gz AWFOCXPRMSCNGN-MSOLQXFVSA-N 0 0 431.338 1.748 40 0 IDABRN CCOC(=O)/C=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1CC(=O)N[C@H]1CCCC[C@H]1C ZINC000585139641 557072169 /nfs/dbraw/zinc/07/21/69/557072169.db2.gz ZAJVTOBDHGIBFN-MXTXWDONSA-N 0 0 446.544 1.916 40 0 IDABRN CCc1ccc(NC(SCC(=O)N2CCOCC2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000409379448 557094240 /nfs/dbraw/zinc/09/42/40/557094240.db2.gz XTPXEIMHKIZBEM-UHFFFAOYSA-N 0 0 446.529 1.515 40 0 IDABRN CCC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O 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