smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/N=C2\S[C@@H](C(=O)N3CCN(c4ccccc4)CC3)CC(=O)N2C)cc1 ZINC000013136180 523469857 /nfs/dbraw/zinc/46/98/57/523469857.db2.gz MUHYZURFWFINJM-LRVSTDGRSA-N 0 0 438.553 2.995 1 30 IFEFRN COc1ccc(/N=C2\S[C@H](C(=O)N3CCN(c4ccccc4)CC3)CC(=O)N2C)cc1 ZINC000013136181 523471603 /nfs/dbraw/zinc/47/16/03/523471603.db2.gz MUHYZURFWFINJM-NVWMPKGRSA-N 0 0 438.553 2.995 1 30 IFEFRN CN(O)C(=O)Cc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1 ZINC000000602966 562918718 /nfs/dbraw/zinc/91/87/18/562918718.db2.gz FVJUKGHGMMHNHD-UHFFFAOYSA-N 0 0 431.444 2.976 1 30 IFEFRN CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(C)(C)C ZINC000003813625 562938456 /nfs/dbraw/zinc/93/84/56/562938456.db2.gz DZZFIOQATPLRLB-RDTXWAMCSA-N 0 0 441.956 2.678 1 30 IFEFRN COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1 ZINC000008860691 562965428 /nfs/dbraw/zinc/96/54/28/562965428.db2.gz JPWDHLSEJYYLAP-OAQYLSRUSA-N 0 0 431.828 2.870 3 30 IFEFRN Cc1cc(C)cc(NC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1 ZINC000009860451 562977533 /nfs/dbraw/zinc/97/75/33/562977533.db2.gz FTSQXTQDVCKPDD-RTBURBONSA-N 0 0 429.567 2.974 3 30 IFEFRN O=C(C#CCN1CCOCC1)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000012352732 562981212 /nfs/dbraw/zinc/98/12/12/562981212.db2.gz QTRVZMFRXOALDJ-UHFFFAOYSA-N 0 0 440.866 2.835 1 30 IFEFRN NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3cccc(CCc4ccc(O)cc4)c32)cc1 ZINC000013470439 562987799 /nfs/dbraw/zinc/98/77/99/562987799.db2.gz CGNWASVANOQBPL-UHFFFAOYSA-N 0 0 436.493 2.593 1 30 IFEFRN C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1 ZINC000013478707 562989236 /nfs/dbraw/zinc/98/92/36/562989236.db2.gz IWRBOSDNUAHIGX-WMZHIEFXSA-N 0 0 426.517 2.731 3 30 IFEFRN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCCCS)[C@H]1COc2ccccc2O1 ZINC000013586972 562995585 /nfs/dbraw/zinc/99/55/85/562995585.db2.gz XKEYABKITNPJQY-WIYYLYMNSA-N 0 0 440.521 2.898 1 30 IFEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1cccnc1)NC(=O)c1cc(F)cc(F)c1 ZINC000013588846 562996119 /nfs/dbraw/zinc/99/61/19/562996119.db2.gz UOHSXGWRHRNIMP-HNNXBMFYSA-N 0 0 427.242 2.957 1 30 IFEFRN CC(=O)OCCN1c2cc(F)ccc2N2CCC(=O)C(C(=O)Nc3ccccc3F)=C12 ZINC000013817184 563009504 /nfs/dbraw/zinc/00/95/04/563009504.db2.gz KTJJOWYASWIBDE-UHFFFAOYSA-N 0 0 427.407 2.977 1 30 IFEFRN C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1 ZINC000013864135 563013550 /nfs/dbraw/zinc/01/35/50/563013550.db2.gz IIABJCHWKFZJBK-ZDUSSCGKSA-N 0 0 427.511 2.689 1 30 IFEFRN CC(C)CN1[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O ZINC000013864474 563013634 /nfs/dbraw/zinc/01/36/34/563013634.db2.gz ZKMHDFIVVBFQIF-PMACEKPBSA-N 0 0 448.972 2.838 1 30 IFEFRN C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1 ZINC000026375736 563031051 /nfs/dbraw/zinc/03/10/51/563031051.db2.gz UUFRWVLIBJGMOX-CQSZACIVSA-N 0 0 429.454 2.833 1 30 IFEFRN CC(C)(C)OC(=O)N[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO ZINC000026650832 563034607 /nfs/dbraw/zinc/03/46/07/563034607.db2.gz VNVKXUSHBXIMRF-QGZVFWFLSA-N 0 0 436.486 2.651 1 30 IFEFRN COc1ccc(C(=O)N=C(NC(=O)c2ccc(F)cc2)Nc2ccc(C(N)=O)cc2)cc1 ZINC000027098182 563039560 /nfs/dbraw/zinc/03/95/60/563039560.db2.gz NMMLDUHRFAAJAP-UHFFFAOYSA-N 0 0 434.427 2.972 1 30 IFEFRN C[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 ZINC000027435372 563042347 /nfs/dbraw/zinc/04/23/47/563042347.db2.gz UNLVZLHANKRKSG-QFBILLFUSA-N 0 0 449.532 2.914 1 30 IFEFRN O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000027518671 563042587 /nfs/dbraw/zinc/04/25/87/563042587.db2.gz KVMNMFKBWZIOKY-NRFANRHFSA-N 0 0 436.489 2.539 1 30 IFEFRN CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1 ZINC000027625799 563044665 /nfs/dbraw/zinc/04/46/65/563044665.db2.gz ZHZIDTPZZAWMBN-DFQSSKMNSA-N 0 0 433.549 2.562 1 30 IFEFRN COCCN1C(=S)N(c2ccc(C#N)c(I)c2)C(=O)C1(C)C ZINC000028371777 563053886 /nfs/dbraw/zinc/05/38/86/563053886.db2.gz NJIAVDNHLVEHGO-UHFFFAOYSA-N 0 0 429.283 2.521 1 30 IFEFRN CCN(C)S(=O)(=O)N=C(NC)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000028523279 563056204 /nfs/dbraw/zinc/05/62/04/563056204.db2.gz NZJHFPDRRKJWFO-GOSISDBHSA-N 0 0 433.965 2.915 1 30 in-vivo IFEFRN Cc1cc(COc2ccc(N3[C@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570887 563059236 /nfs/dbraw/zinc/05/92/36/563059236.db2.gz CNJHNAILYAGVJU-FQEVSTJZSA-N 0 0 427.482 2.536 1 30 IFEFRN C/C(=N\OC[C@@H](O)CO)c1ccc(S(=O)(=O)c2cccc(C3CCOCC3)c2)cc1 ZINC000028760984 563063732 /nfs/dbraw/zinc/06/37/32/563063732.db2.gz DOSPLMGAKINFSP-NGIIGVMLSA-N 0 0 433.526 2.507 1 30 IFEFRN N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCC2)CCN(C2CCCCC2)C1 ZINC000028817779 563064795 /nfs/dbraw/zinc/06/47/95/563064795.db2.gz GEDVFTFVEUZPMM-BWKNWUBXSA-N 0 0 444.620 2.849 1 30 IFEFRN O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c3c(nc4ccccc42)CCC3)cc1 ZINC000028821971 563065548 /nfs/dbraw/zinc/06/55/48/563065548.db2.gz PXOOBCXHHRLMFT-XUZZJYLKSA-N 0 0 445.519 2.955 1 30 IFEFRN CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 ZINC000029038058 563071644 /nfs/dbraw/zinc/07/16/44/563071644.db2.gz IYGKJIOIZXNZOC-RBUKOAKNSA-N 0 0 436.512 2.848 1 30 IFEFRN COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(Cl)cn2c1/C=N\NC1=NCCN1 ZINC000029133384 563075964 /nfs/dbraw/zinc/07/59/64/563075964.db2.gz OTUXQYOAHKZXED-YXSASFKJSA-N 0 0 449.880 2.524 1 30 IFEFRN O=C1Nc2ccc(F)cc2/C1=N\c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)n1 ZINC000035001323 563088684 /nfs/dbraw/zinc/08/86/84/563088684.db2.gz WFOCJQHTDPNHHP-RISCZKNCSA-N 0 0 433.447 2.722 1 30 IFEFRN C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@H]1[C@@H](OC(C)=O)[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(C)=O ZINC000038992263 563098667 /nfs/dbraw/zinc/09/86/67/563098667.db2.gz ZCWNIRCWJUACBO-PEYFLKHFSA-N 0 0 448.512 2.997 1 30 IFEFRN COc1cc(OC)c(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)cn1 ZINC000040429577 563103227 /nfs/dbraw/zinc/10/32/27/563103227.db2.gz WKSNMZVPQJBWBV-UHFFFAOYSA-N 0 0 445.483 2.772 1 30 IFEFRN Cc1ccc2c(c1)/C(=N\c1nc3c(ncn3[C@@H]3C=C[C@H](CO)C3)c(NC3CC3)n1)C(=O)N2 ZINC000040564159 563104690 /nfs/dbraw/zinc/10/46/90/563104690.db2.gz RAMKGHDFTJTBCT-DZGCQCFKSA-N 0 0 429.484 2.891 1 30 IFEFRN COCCCn1c(CN2c3ccccc3/C(=N\OC[C@@H](O)CC#N)C2=O)nc2ccccc21 ZINC000043018730 563117020 /nfs/dbraw/zinc/11/70/20/563117020.db2.gz ZBNGRIFMBRTTLZ-UOIURVPMSA-N 0 0 447.495 2.615 1 30 IFEFRN C#CCn1cc(C(=O)N[C@H](C(=O)NC2CCCC2)c2ccccc2)c(=O)c2cccnc21 ZINC000043022498 563117266 /nfs/dbraw/zinc/11/72/66/563117266.db2.gz FOOYBCKQXGXPOI-NRFANRHFSA-N 0 0 428.492 2.560 1 30 IFEFRN N#Cc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1 ZINC000049036640 563136493 /nfs/dbraw/zinc/13/64/93/563136493.db2.gz FSJHUUOWDQWGTB-UHFFFAOYSA-N 0 0 425.399 2.839 1 30 IFEFRN CC1=C(OCCN2c3ccc(I)cc3C(=O)C2=O)[C@@H](C)SC1=O ZINC000071316387 563161989 /nfs/dbraw/zinc/16/19/89/563161989.db2.gz WLUNCPYTQYHPJY-SECBINFHSA-N 0 0 443.262 2.773 1 30 IFEFRN COC(=O)C1CCN(/C(=N\O)c2cccnc2Oc2cccc(N3CCOCC3)c2)CC1 ZINC000072182591 563167491 /nfs/dbraw/zinc/16/74/91/563167491.db2.gz YKHDXJHHEWHCMC-DAFNUICNSA-N 0 0 440.500 2.731 1 30 IFEFRN O=C(NO)[C@H]1C[C@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000084687100 563175645 /nfs/dbraw/zinc/17/56/45/563175645.db2.gz UBEZABQQAQIAHU-SUMWQHHRSA-N 0 0 445.324 2.847 1 30 IFEFRN N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C4CC4)cs3)CC2)CC1 ZINC000084689853 563176212 /nfs/dbraw/zinc/17/62/12/563176212.db2.gz DHJLVNDEWZLWNB-IAGOWNOFSA-N 0 0 427.574 2.648 1 30 IFEFRN C[C@](N)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095561943 563182502 /nfs/dbraw/zinc/18/25/02/563182502.db2.gz OPJOTQHGJKBGGA-KRWDZBQOSA-N 0 0 429.395 2.846 1 30 IFEFRN C#CCOC(=O)C[C@@H]1c2cc(-c3cccc(NC)c3)ccc2OC(N)=C1C(=O)OCC#C ZINC000095563174 563182820 /nfs/dbraw/zinc/18/28/20/563182820.db2.gz GCWZYILDZRZRNG-HXUWFJFHSA-N 0 0 430.460 2.785 1 30 IFEFRN CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)cc2C#N)ON1C ZINC000095586718 563189220 /nfs/dbraw/zinc/18/92/20/563189220.db2.gz HUZWPZGJKSXYNI-SJORKVTESA-N 0 0 427.394 2.742 1 30 IFEFRN CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC[C@@H]1[NH2+]C ZINC000095592620 563190542 /nfs/dbraw/zinc/19/05/42/563190542.db2.gz TUESVUYYDWEZPG-BDKXHVGHSA-N 0 0 434.443 2.503 1 30 IFEFRN CNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccsc4)c3=O)cc21 ZINC000096176283 563196242 /nfs/dbraw/zinc/19/62/42/563196242.db2.gz PHXUVOFTTZZZGX-UHFFFAOYSA-N 0 0 429.505 2.725 1 30 IFEFRN O=C(NCC#Cc1ccc2ncc(O)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176192 563196268 /nfs/dbraw/zinc/19/62/68/563196268.db2.gz YDIJPDIXYXMOHM-UHFFFAOYSA-N 0 0 446.413 2.605 1 30 IFEFRN C=C[C@]1(C)[C@H](OC(C)=O)[C@H]2OC(=O)[C@H](C)[C@H]2[C@@H](OC(=O)C(C)C)[C@H]1C(=C)COC(C)=O ZINC000523042311 291339817 /nfs/dbraw/zinc/33/98/17/291339817.db2.gz ZAKFTJGESDMPOC-WSVZZGTRSA-N 0 0 436.501 2.605 1 30 biogenic IFEFRN C=C([C@H](CC=C(C)C)OC=C(C)C(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(C)=O ZINC000059588426 291339826 /nfs/dbraw/zinc/33/98/26/291339826.db2.gz URBRCDNEUMJWBP-XFMFEVIJSA-N 0 0 448.512 2.997 1 30 biogenic,in-vitro IFEFRN C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F ZINC000001376654 562921446 /nfs/dbraw/zinc/92/14/46/562921446.db2.gz NKVVTYKOKCNKEI-HSZRJFAPSA-N 0 0 446.486 2.876 1 30 IFEFRN C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@H](C(=O)NC1CCCC1)c1ccccc1F ZINC000001376653 562921458 /nfs/dbraw/zinc/92/14/58/562921458.db2.gz NKVVTYKOKCNKEI-QHCPKHFHSA-N 0 0 446.486 2.876 1 30 IFEFRN CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1 ZINC000008801918 562964278 /nfs/dbraw/zinc/96/42/78/562964278.db2.gz XVMTVPXUOGVCOE-UHFFFAOYSA-N 0 0 443.261 2.669 3 30 IFEFRN COc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NO)cc1 ZINC000013440804 562986293 /nfs/dbraw/zinc/98/62/93/562986293.db2.gz PZDXVWHARMAVPZ-GFCCVEGCSA-N 0 0 443.319 2.543 1 30 IFEFRN N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1 ZINC000013492546 562990619 /nfs/dbraw/zinc/99/06/19/562990619.db2.gz KJBLPNOQECKMKW-RTWAWAEBSA-N 0 0 435.528 2.771 1 30 IFEFRN C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3C(F)(F)F)ccc2S1(=O)=O ZINC000013518183 562991182 /nfs/dbraw/zinc/99/11/82/562991182.db2.gz AWUFNEOCKCVYDD-LLVKDONJSA-N 0 0 429.420 2.683 1 30 IFEFRN C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1(=O)=O ZINC000013518186 562991166 /nfs/dbraw/zinc/99/11/66/562991166.db2.gz MGPQYGIRNDXSAA-LLVKDONJSA-N 0 0 445.419 2.808 1 30 IFEFRN C#Cc1ccc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 ZINC000013656795 562999382 /nfs/dbraw/zinc/99/93/82/562999382.db2.gz NHCXHFGXCVHIRV-UKILVPOCSA-N 0 0 433.504 2.950 3 30 IFEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2CCOC2=O)CC1 ZINC000013833264 563011749 /nfs/dbraw/zinc/01/17/49/563011749.db2.gz CETMEQRKGQVKGS-VXKWHMMOSA-N 0 0 433.512 2.683 1 30 IFEFRN COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CC[NH+]3CCCC3)C(=O)[O-])cc2)cc1 ZINC000013862464 563013003 /nfs/dbraw/zinc/01/30/03/563013003.db2.gz PTRUGAYWWQMKAT-QFIPXVFZSA-N 0 0 442.537 2.583 1 30 IFEFRN COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(NS(C)(=O)=O)cc2)c1 ZINC000014946194 563015351 /nfs/dbraw/zinc/01/53/51/563015351.db2.gz FLTLGSYXEIDYMN-FOKLQQMPSA-N 0 0 437.485 2.642 1 30 IFEFRN C#CCNC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000017196933 563021564 /nfs/dbraw/zinc/02/15/64/563021564.db2.gz BPAATIDHNVHVFU-OAQYLSRUSA-N 0 0 437.496 2.737 1 30 IFEFRN C#CCO[C@@H](/C=C/c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000026251402 563030089 /nfs/dbraw/zinc/03/00/89/563030089.db2.gz NMAPCPPBRRPJIC-OSICKASQSA-N 0 0 425.529 2.742 1 30 IFEFRN CCNC(=S)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028086218 563050250 /nfs/dbraw/zinc/05/02/50/563050250.db2.gz YHPFXYQPXZBXAL-UHFFFAOYSA-N 0 0 437.635 2.698 1 30 IFEFRN Cc1cc(COc2ccc(C[C@@H]3[C@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570434 563059156 /nfs/dbraw/zinc/05/91/56/563059156.db2.gz BZIUKEPVFXHVPZ-IFMALSPDSA-N 0 0 440.521 2.973 1 30 IFEFRN C[C@@H]1CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)[C@H](C)CO1 ZINC000028883731 563067969 /nfs/dbraw/zinc/06/79/69/563067969.db2.gz OUKGRTYRZNWRML-VXGBXAGGSA-N 0 0 428.436 2.780 1 30 IFEFRN COC1=C(Br)C(=O)c2c(c(COC(C)=O)c3n2CCC[C@H]3OC(C)=O)C1=O ZINC000029337795 563078310 /nfs/dbraw/zinc/07/83/10/563078310.db2.gz DLSNENHZPXQVTQ-LLVKDONJSA-N 0 0 440.246 2.581 1 30 IFEFRN C=CC/C=C\Cc1csc(C(C)(C)[C@H](O)C/C=C/[C@](O)(CO)CCNC(=O)OC)n1 ZINC000034642679 563086840 /nfs/dbraw/zinc/08/68/40/563086840.db2.gz RLXUGGXKLZEBBM-AHJSVCEWSA-N 0 0 438.590 2.872 1 30 IFEFRN C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1 ZINC000040330948 563099424 /nfs/dbraw/zinc/09/94/24/563099424.db2.gz RXSZCFAPSDTELY-GOSISDBHSA-N 0 0 447.232 2.803 1 30 IFEFRN CCN(CC)C(=O)CN(c1ccc(C)cc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000040957746 563114817 /nfs/dbraw/zinc/11/48/17/563114817.db2.gz GSDMVFSJJRFYKW-UHFFFAOYSA-N 0 0 445.541 2.948 1 30 IFEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cc(F)cc(F)c1F ZINC000043074248 563118234 /nfs/dbraw/zinc/11/82/34/563118234.db2.gz PCOZCWLSFNRLHO-AWEZNQCLSA-N 0 0 425.366 2.666 1 30 IFEFRN N#CNC(=N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2ccccc2c1 ZINC000043074335 563118264 /nfs/dbraw/zinc/11/82/64/563118264.db2.gz PTTOJPLBWDWABA-NRFANRHFSA-N 0 0 432.528 2.682 1 30 IFEFRN CCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C ZINC000045366007 563133058 /nfs/dbraw/zinc/13/30/58/563133058.db2.gz GNMONFNHPILIBC-SFHVURJKSA-N 0 0 435.521 2.539 1 30 IFEFRN COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c4c(cc(O)c3C(=O)[C@H]12)OC(C)(C)C=C4 ZINC000045498687 563134720 /nfs/dbraw/zinc/13/47/20/563134720.db2.gz ZBTGBOZTIJWBIP-ICPLQIHGSA-N 0 0 426.421 2.549 1 30 IFEFRN N#Cc1cccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c1 ZINC000049021917 563135739 /nfs/dbraw/zinc/13/57/39/563135739.db2.gz ZIKYOYRPXLQDNN-UHFFFAOYSA-N 0 0 425.399 2.839 1 30 IFEFRN CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@]1(C)C[NH3+] ZINC000058583233 563145268 /nfs/dbraw/zinc/14/52/68/563145268.db2.gz ZIZOWESAVARYKT-JMTCZITHSA-N 0 0 448.470 2.880 1 30 IFEFRN CC#CCN1C=C(C(=O)OCC)[C@@H](C)N(Cc2ccc(Br)cc2)S1(=O)=O ZINC000061958975 563152013 /nfs/dbraw/zinc/15/20/13/563152013.db2.gz LAJBOSUJODRQFU-CQSZACIVSA-N 0 0 441.347 2.670 3 30 IFEFRN CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CC)c3c2F)C[C@]1(C)C[NH3+] ZINC000064373124 563152821 /nfs/dbraw/zinc/15/28/21/563152821.db2.gz LODZSNDTKQFEFH-BABSMXRMSA-N 0 0 436.459 2.565 1 30 IFEFRN CCC/C(=N\NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12 ZINC000073198579 563170079 /nfs/dbraw/zinc/17/00/79/563170079.db2.gz NSFASHDMFTYULJ-OQKWZONESA-N 0 0 426.458 2.905 1 30 IFEFRN O=C(NO)[C@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000084687099 563175659 /nfs/dbraw/zinc/17/56/59/563175659.db2.gz UBEZABQQAQIAHU-CXAGYDPISA-N 0 0 445.324 2.847 1 30 IFEFRN CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O ZINC000095576320 563185960 /nfs/dbraw/zinc/18/59/60/563185960.db2.gz PTLJUNIICOHEHE-JTSKRJEESA-N 0 0 447.499 2.544 1 30 in-vitro IFEFRN CN(C)c1ccc([C@](O)(C#Cc2cn3nc(-c4ccco4)nc3c(N)n2)C(F)(F)F)cc1 ZINC000095607646 563194162 /nfs/dbraw/zinc/19/41/62/563194162.db2.gz YCKOOJDAQVTUDQ-HXUWFJFHSA-N 0 0 442.401 2.834 1 30 IFEFRN O=C(C1CCC1)N1CC(=O)N2[C@@H](C1)[C@H](c1ccc(C#CCc3ccccc3)cc1)[C@H]2CO ZINC000095797664 563194590 /nfs/dbraw/zinc/19/45/90/563194590.db2.gz GZGLUPGNNREEHK-GSLIJJQTSA-N 0 0 428.532 2.578 1 30 IFEFRN O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)N1CCN(c2ccccc2)CC1 ZINC000096908845 563197648 /nfs/dbraw/zinc/19/76/48/563197648.db2.gz HTRBMZRHZWVBCL-UHFFFAOYSA-N 0 0 444.358 2.802 1 30 IFEFRN O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000096908840 563197684 /nfs/dbraw/zinc/19/76/84/563197684.db2.gz AYXZKVIVXWPDNQ-UHFFFAOYSA-N 0 0 444.904 2.601 1 30 IFEFRN C[N+](C)(C)[C@@H](Cc1c[nH]c2c1cccc2O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013431159 717107733 /nfs/dbraw/zinc/10/77/33/717107733.db2.gz KOHUEEUANZYMSP-SFTDATJTSA-O 0 0 449.531 2.784 1 30 IFEFRN C=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@@H](CC2)[C@@]12CO[C@]3(O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CCC2=O ZINC000095913437 291339827 /nfs/dbraw/zinc/33/98/27/291339827.db2.gz IVTBULZNEMBMJG-CMJIRCKQSA-N 0 0 432.513 2.546 1 30 biogenic,in-vitro IFEFRN CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=S)N1CCCCO ZINC000002007483 562925565 /nfs/dbraw/zinc/92/55/65/562925565.db2.gz COLBUQNTUDHMHF-UHFFFAOYSA-N 0 0 443.310 2.647 1 30 IFEFRN COc1ccc([P@@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000003817770 562938667 /nfs/dbraw/zinc/93/86/67/562938667.db2.gz YYRRVFYCIQQYHU-CQGGRAHPSA-N 0 0 426.356 2.728 1 30 IFEFRN Cc1cc(C)cc(NC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1 ZINC000009860449 562977525 /nfs/dbraw/zinc/97/75/25/562977525.db2.gz FTSQXTQDVCKPDD-MOPGFXCFSA-N 0 0 429.567 2.974 3 30 IFEFRN COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 ZINC000013440690 562986224 /nfs/dbraw/zinc/98/62/24/562986224.db2.gz JXCARHJPSZBVFH-UHFFFAOYSA-N 0 0 429.292 2.710 1 30 IFEFRN COc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NO)cc1 ZINC000013440816 562986302 /nfs/dbraw/zinc/98/63/02/562986302.db2.gz PXXHZUKUUBADFC-GFCCVEGCSA-N 0 0 443.319 2.543 1 30 IFEFRN O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO ZINC000013475067 562988778 /nfs/dbraw/zinc/98/87/78/562988778.db2.gz MKDFASUORSAQOG-NRFANRHFSA-N 0 0 425.529 2.876 1 30 IFEFRN CN(Cc1cccc(Cl)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 ZINC000013475461 562988886 /nfs/dbraw/zinc/98/88/86/562988886.db2.gz AMKPFPPQUCQCPY-UHFFFAOYSA-N 0 0 434.931 2.980 1 30 IFEFRN Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N(C)C)C3=O)cc2)c2ccccc2n1 ZINC000013490345 562990226 /nfs/dbraw/zinc/99/02/26/562990226.db2.gz LKSPKYMQSGHZEA-GGAORHGYSA-N 0 0 448.523 2.911 1 30 IFEFRN N#Cc1ccc2c(c1)NC(=O)[C@H]2c1ncnc2cc(OCCCN3CCOCC3)ccc21 ZINC000013560309 562994185 /nfs/dbraw/zinc/99/41/85/562994185.db2.gz DKBVYQIECVHAPR-JOCHJYFZSA-N 0 0 429.480 2.687 1 30 IFEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](COC(C)(C)C)C(=O)NO)cc1 ZINC000013764141 563005536 /nfs/dbraw/zinc/00/55/36/563005536.db2.gz MGKWVMCFDBSVCJ-LJQANCHMSA-N 0 0 436.530 2.575 1 30 IFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1 ZINC000013776885 563005852 /nfs/dbraw/zinc/00/58/52/563005852.db2.gz AOPYXKATLYBNDC-IERDGZPVSA-N 0 0 442.560 2.812 1 30 IFEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)CC1 ZINC000013833207 563011658 /nfs/dbraw/zinc/01/16/58/563011658.db2.gz RBBXNISSVQRRRT-TZIWHRDSSA-N 0 0 432.446 2.939 1 30 IFEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@](O)(c2ccccc2)c2cccnc2)CC1 ZINC000013833204 563011667 /nfs/dbraw/zinc/01/16/67/563011667.db2.gz IGDPZQCLVSGOAP-AZGAKELHSA-N 0 0 441.535 2.820 1 30 IFEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)CC1 ZINC000013833208 563011673 /nfs/dbraw/zinc/01/16/73/563011673.db2.gz RBBXNISSVQRRRT-PZJWPPBQSA-N 0 0 432.446 2.939 1 30 IFEFRN CC(=O)c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1 ZINC000013859880 563012403 /nfs/dbraw/zinc/01/24/03/563012403.db2.gz DIEXZKWJXAPYGJ-FQEVSTJZSA-N 0 0 427.526 2.583 1 30 IFEFRN O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000025985220 563028062 /nfs/dbraw/zinc/02/80/62/563028062.db2.gz JUTKGBPAHJLHPE-GMAHTHKFSA-N 0 0 436.533 2.503 1 30 IFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CCCOc2ccccc2)C1=O ZINC000026176723 563029575 /nfs/dbraw/zinc/02/95/75/563029575.db2.gz AHULRDCJAMYXHU-QUCCMNQESA-N 0 0 433.549 2.511 1 30 IFEFRN O=C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNS(=O)(=O)c1cccc2ccccc21 ZINC000027424682 563042081 /nfs/dbraw/zinc/04/20/81/563042081.db2.gz OUJSKEQQBPYQMY-GOSISDBHSA-N 0 0 435.505 2.526 1 30 IFEFRN C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2cc3ccccc3cc12 ZINC000027560372 563044219 /nfs/dbraw/zinc/04/42/19/563044219.db2.gz CABYWGVRDFSYOP-IHXWQEJPSA-N 0 0 448.534 2.912 1 30 IFEFRN CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccccc2C#N)CCO1 ZINC000027711536 563045658 /nfs/dbraw/zinc/04/56/58/563045658.db2.gz UIXDAGYLDZNAHG-QGZVFWFLSA-N 0 0 428.920 2.823 1 30 IFEFRN CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 ZINC000027987040 563048873 /nfs/dbraw/zinc/04/88/73/563048873.db2.gz JWYNJSOQVDLZNK-UTKZUKDTSA-N 0 0 445.516 2.536 1 30 IFEFRN [NH3+]CCCOc1ccc(C/C(=N/[O-])C(=O)NCCc2ccccc2)cc1Br ZINC000028570244 563059025 /nfs/dbraw/zinc/05/90/25/563059025.db2.gz XQESUXBQRAOEFL-MOHJPFBDSA-N 0 0 434.334 2.908 1 30 IFEFRN O=C1/C(=N\NC(=S)NCc2ccccc2)c2cc(F)ccc2N1CN1CCCCC1 ZINC000028651502 563061119 /nfs/dbraw/zinc/06/11/19/563061119.db2.gz NCCOGODLKCSMGD-QQTULTPQSA-N 0 0 425.533 2.984 1 30 IFEFRN C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000028651683 563061146 /nfs/dbraw/zinc/06/11/46/563061146.db2.gz FAOCGUYHEMDHEJ-NRUAJLKSSA-N 0 0 440.397 2.684 1 30 IFEFRN C[C@H]([NH2+]CCC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@H]4C)C1 ZINC000028703404 563061720 /nfs/dbraw/zinc/06/17/20/563061720.db2.gz DHFPPSZIVXLVAG-HZSPNIEDSA-N 0 0 428.464 2.510 1 30 IFEFRN CC(=O)N(O)CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000029058962 563073574 /nfs/dbraw/zinc/07/35/74/563073574.db2.gz TVCNRGWFGAUOTR-UHFFFAOYSA-N 0 0 425.415 2.934 1 30 IFEFRN CC1(C)NC(=O)N(CC[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O ZINC000029339693 563078345 /nfs/dbraw/zinc/07/83/45/563078345.db2.gz VKALTFMIUSHHED-LJQANCHMSA-N 0 0 436.468 2.541 1 30 IFEFRN O=C1[C@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1C1CCCCC1 ZINC000034148654 563085629 /nfs/dbraw/zinc/08/56/29/563085629.db2.gz YUVOWQUXQQXCGB-NVMBIKPKSA-N 0 0 440.540 2.645 1 30 IFEFRN CCCCCC/C=C(\CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC ZINC000034801910 563087499 /nfs/dbraw/zinc/08/74/99/563087499.db2.gz QROXNPLBULDOSL-QGRTWZNFSA-N 0 0 428.533 2.734 1 30 IFEFRN C=C[C@](C)(O)C[C@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2 ZINC000036472088 563095477 /nfs/dbraw/zinc/09/54/77/563095477.db2.gz QIFOGQJGAIFKAU-NZDAKWCRSA-N 0 0 436.545 2.881 1 30 IFEFRN CSC(=NC#N)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 ZINC000040763275 563106404 /nfs/dbraw/zinc/10/64/04/563106404.db2.gz KCJZLROYMPJDER-HNNXBMFYSA-N 0 0 426.477 2.856 1 30 IFEFRN CC(=O)c1ccc(S(=O)(=O)N[C@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1 ZINC000040919274 563112132 /nfs/dbraw/zinc/11/21/32/563112132.db2.gz QKYBSXHZTNRHEY-NRFANRHFSA-N 0 0 443.477 2.609 1 30 IFEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(F)c(F)c1F ZINC000042988635 563116279 /nfs/dbraw/zinc/11/62/79/563116279.db2.gz LVUWXYCPOWGFHD-CYBMUJFWSA-N 0 0 425.366 2.666 1 30 IFEFRN CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@]1(C)[NH3+] ZINC000045301090 563129181 /nfs/dbraw/zinc/12/91/81/563129181.db2.gz SINNZHDHJUMBKE-BABSMXRMSA-N 0 0 434.443 2.633 1 30 IFEFRN CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@]1(C)[NH3+] ZINC000045301088 563129194 /nfs/dbraw/zinc/12/91/94/563129194.db2.gz SINNZHDHJUMBKE-QEMKNDADSA-N 0 0 434.443 2.633 1 30 IFEFRN N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n([C@@H]5CCOc6c(F)cccc65)c4n3)c2c1 ZINC000049032227 563135850 /nfs/dbraw/zinc/13/58/50/563135850.db2.gz XJWGKOBGZZIMAU-QGZVFWFLSA-N 0 0 427.399 2.841 1 30 IFEFRN COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21 ZINC000064527682 563154574 /nfs/dbraw/zinc/15/45/74/563154574.db2.gz VIIZMGFLBGQTJB-UHFFFAOYSA-N 0 0 446.511 3.218 1 30 IFEFRN N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1-c1ccccc1 ZINC000066074167 563157292 /nfs/dbraw/zinc/15/72/92/563157292.db2.gz ZMKRNHNFWTXVOA-UHFFFAOYSA-N 0 0 446.492 2.869 1 30 IFEFRN C=CCc1nc2c(ncn2[C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3OCc2ccccc2)c(/C=C/C)n1 ZINC000072180063 563166759 /nfs/dbraw/zinc/16/67/59/563166759.db2.gz HLTWZNUIOKTZEM-VQRJGDBKSA-N 0 0 434.496 2.832 1 30 IFEFRN 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/nfs/dbraw/zinc/17/21/34/563172134.db2.gz LTOPWTJCEOWJJY-WPPOMFQISA-N 0 0 436.545 2.642 1 30 IFEFRN N#Cc1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 ZINC000095583247 563188206 /nfs/dbraw/zinc/18/82/06/563188206.db2.gz VMFIEICKINJMEH-UHFFFAOYSA-N 0 0 434.584 2.925 1 30 IFEFRN CC(=O)O[C@H]1C(=O)C2=C(C(=O)C(=O)C3C(C)(C)C[C@H](OC(C)=O)C[C@]23C)C(=O)[C@]12C[C@@H]2C ZINC000095919422 291340736 /nfs/dbraw/zinc/34/07/36/291340736.db2.gz ZEYSITWNHCCRCY-XFJJDFOVSA-N 0 0 444.480 2.546 1 30 biogenic,in-vitro IFEFRN CC1(C)CC[C@@H](O)[C@@]2(C)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542349 291341581 /nfs/dbraw/zinc/34/15/81/291341581.db2.gz XEHOIKIJMIGFJG-HPLKUZNISA-N 0 0 430.541 2.903 1 30 biogenic,in-vitro IFEFRN N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3ccc(F)cc3)c2=O)c1 ZINC000004239125 132271282 /nfs/dbraw/zinc/27/12/82/132271282.db2.gz UYENOQDDVLSGMN-UHFFFAOYSA-N 0 0 442.454 2.749 1 30 IFEFRN C[C@@H](CNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)c1ccccc1 ZINC000009530020 524715838 /nfs/dbraw/zinc/71/58/38/524715838.db2.gz JLZYPLVYZZMXAJ-KYNGSXCRSA-N 0 0 429.567 2.710 1 30 IFEFRN C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 ZINC000001376646 562921434 /nfs/dbraw/zinc/92/14/34/562921434.db2.gz KIJWMNGYJJJHAB-HSZRJFAPSA-N 0 0 428.496 2.737 1 30 IFEFRN CS(=O)(=O)c1ccc(CN=Nc2ncnc3c2cnn3-c2cccc3[nH]cnc32)cc1 ZINC000003938377 562939497 /nfs/dbraw/zinc/93/94/97/562939497.db2.gz BTEDJGZRXQWYSZ-YCPBAFNGSA-N 0 0 432.469 2.541 1 30 IFEFRN C[n+]1c2ccccc2c(/C=N\NS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)c2ccccc21 ZINC000005883661 562945224 /nfs/dbraw/zinc/94/52/24/562945224.db2.gz YTNXVCYFRDFULB-UHFFFAOYSA-O 0 0 436.469 2.534 1 30 IFEFRN COc1ccc([P@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000011687976 562979111 /nfs/dbraw/zinc/97/91/11/562979111.db2.gz YYRRVFYCIQQYHU-JWRCQZCYSA-N 0 0 426.356 2.728 1 30 IFEFRN C[C@H](CNc1ccc(CC(=O)[N-]S(C)(=O)=O)cc1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000013472203 562987969 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C=C(C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O ZINC000013478591 562989156 /nfs/dbraw/zinc/98/91/56/562989156.db2.gz VVJWWRSTRZGPSL-WMZHIEFXSA-N 0 0 426.517 2.731 3 30 IFEFRN CC(C)C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O ZINC000013518153 562991174 /nfs/dbraw/zinc/99/11/74/562991174.db2.gz JRXNWTIRACLYGX-LJQANCHMSA-N 0 0 433.530 2.602 1 30 IFEFRN CCC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2C2=C1[C@]1(C)c3c(coc3C2=O)C(=O)O[C@@H]1COC ZINC000013760593 563004927 /nfs/dbraw/zinc/00/49/27/563004927.db2.gz REEQJUMLNUKAAU-XNBQUJKFSA-N 0 0 442.464 2.927 1 30 IFEFRN CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO ZINC000013801780 563007891 /nfs/dbraw/zinc/00/78/91/563007891.db2.gz GAQJSKIBXSLAJK-KRWDZBQOSA-N 0 0 437.543 2.654 1 30 IFEFRN COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(C)C)C=C2C1=O ZINC000013817050 563009401 /nfs/dbraw/zinc/00/94/01/563009401.db2.gz WEDNYZSWAYARFW-XMMPIXPASA-N 0 0 445.512 2.628 3 30 IFEFRN COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccco3)C=C2C1=O ZINC000013817168 563009478 /nfs/dbraw/zinc/00/94/78/563009478.db2.gz XLCGEIBTTFMGSS-HSZRJFAPSA-N 0 0 425.437 2.606 3 30 IFEFRN COC(=O)N(C)[C@H](CC(=O)N1CCN([C@H](C#N)c2cccnc2C)CC1)c1ccccc1 ZINC000013833256 563011660 /nfs/dbraw/zinc/01/16/60/563011660.db2.gz KCNFJCRMUHVBER-FGZHOGPDSA-N 0 0 435.528 2.929 1 30 IFEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2CCOC2=O)CC1 ZINC000013833262 563011795 /nfs/dbraw/zinc/01/17/95/563011795.db2.gz CETMEQRKGQVKGS-YADHBBJMSA-N 0 0 433.512 2.683 1 30 IFEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc2ccccc2c1 ZINC000013863175 563013321 /nfs/dbraw/zinc/01/33/21/563013321.db2.gz UUFRWVLIBJGMOX-AWEZNQCLSA-N 0 0 429.454 2.833 1 30 IFEFRN C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1 ZINC000013864146 563013564 /nfs/dbraw/zinc/01/35/64/563013564.db2.gz IIABJCHWKFZJBK-CYBMUJFWSA-N 0 0 427.511 2.689 1 30 IFEFRN CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2cccc(C#N)c2)CCO1 ZINC000027706271 563045521 /nfs/dbraw/zinc/04/55/21/563045521.db2.gz JFPUDWVZCIJBJR-QGZVFWFLSA-N 0 0 428.920 2.823 1 30 IFEFRN C=CCCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028011104 563049689 /nfs/dbraw/zinc/04/96/89/563049689.db2.gz ZBNAOQBBYMPDMY-UHFFFAOYSA-N 0 0 432.590 2.885 1 30 IFEFRN CCOC(=O)[C@H](CS)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000028642703 563060546 /nfs/dbraw/zinc/06/05/46/563060546.db2.gz UAODFZQNTNWKTN-FFZOFVMBSA-N 0 0 434.602 2.957 1 30 IFEFRN O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc(F)ccc2N1CN1CCOCC1 ZINC000028651516 563061155 /nfs/dbraw/zinc/06/11/55/563061155.db2.gz MZXWPUBRVQITTB-MOHJPFBDSA-N 0 0 447.923 2.806 1 30 IFEFRN C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c1cc(F)cc2C#N ZINC000028826955 563066555 /nfs/dbraw/zinc/06/65/55/563066555.db2.gz BWYCZDBEUMMMLW-CQSZACIVSA-N 0 0 426.473 2.714 1 30 IFEFRN C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc3c(c2)OCCO3)cc1OC ZINC000029126555 563074659 /nfs/dbraw/zinc/07/46/59/563074659.db2.gz MITUZLZOJKYYCX-XMMPIXPASA-N 0 0 435.476 2.528 1 30 IFEFRN C=CCC(CC=C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000029236838 563077006 /nfs/dbraw/zinc/07/70/06/563077006.db2.gz DFGIMYUXEBBKPA-PMACEKPBSA-N 0 0 429.561 2.766 1 30 IFEFRN C#CC[C@H](NC(C)=O)C(=O)Nc1ccc2nc(SCCNC(=O)OCC=C)sc2c1 ZINC000033385213 563084428 /nfs/dbraw/zinc/08/44/28/563084428.db2.gz UDJQDHYXAVLAIR-INIZCTEOSA-N 0 0 446.554 2.767 1 30 IFEFRN NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F ZINC000034241908 563085962 /nfs/dbraw/zinc/08/59/62/563085962.db2.gz DZEJHPMTDNDECN-UHFFFAOYSA-N 0 0 443.857 2.547 1 30 in-vivo IFEFRN N#Cc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1 ZINC000036126706 563091152 /nfs/dbraw/zinc/09/11/52/563091152.db2.gz VJPTYAZXVBTBPT-UHFFFAOYSA-N 0 0 431.448 2.788 1 30 IFEFRN C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000036177263 563091552 /nfs/dbraw/zinc/09/15/52/563091552.db2.gz VSZYSMUDXDGEGR-JTQLQIEISA-N 0 0 437.390 2.814 1 30 IFEFRN COc1ccc(CC(=O)N[C@@H](N=C(NC#N)Nc2cccnc2C)C(C)(C)C)cc1OC ZINC000040952103 563114100 /nfs/dbraw/zinc/11/41/00/563114100.db2.gz JCUVESKNHYAPDG-NRFANRHFSA-N 0 0 438.532 2.977 1 30 IFEFRN COc1ccc(CC(=O)N[C@H](N=C(NC#N)Nc2cccnc2C)C(C)(C)C)cc1OC ZINC000040952105 563114107 /nfs/dbraw/zinc/11/41/07/563114107.db2.gz JCUVESKNHYAPDG-OAQYLSRUSA-N 0 0 438.532 2.977 1 30 IFEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(F)c(F)c1F ZINC000042988637 563116268 /nfs/dbraw/zinc/11/62/68/563116268.db2.gz LVUWXYCPOWGFHD-ZDUSSCGKSA-N 0 0 425.366 2.666 1 30 IFEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cc(F)cc(F)c1F ZINC000043074245 563118220 /nfs/dbraw/zinc/11/82/20/563118220.db2.gz PCOZCWLSFNRLHO-CQSZACIVSA-N 0 0 425.366 2.666 1 30 IFEFRN C=CCn1c2ccccc2c2nnc(S(=O)(=O)CCCn3c4ccccc4[nH]c3=O)nc21 ZINC000045338217 563131685 /nfs/dbraw/zinc/13/16/85/563131685.db2.gz VUDNKQZYDDLBJL-UHFFFAOYSA-N 0 0 448.508 2.673 1 30 IFEFRN COC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC=O)=CC3=O)n1 ZINC000045392605 563134156 /nfs/dbraw/zinc/13/41/56/563134156.db2.gz IMTDYPLURZRDBA-UHFFFAOYSA-N 0 0 426.388 2.574 1 30 IFEFRN N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc1 ZINC000049019394 563135486 /nfs/dbraw/zinc/13/54/86/563135486.db2.gz ZGWDWXIWRGKYHA-UHFFFAOYSA-N 0 0 428.496 2.973 1 30 IFEFRN O=C(NO)[C@@H]1C[C@@H](Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000066166409 563159744 /nfs/dbraw/zinc/15/97/44/563159744.db2.gz WCAWLFZGKDGOEI-ZBFHGGJFSA-N 0 0 431.297 2.709 1 30 in-vitro IFEFRN C#CCN(Cc1ccc2ncn(C)c(=O)c2c1)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000072108609 563163172 /nfs/dbraw/zinc/16/31/72/563163172.db2.gz SHWLQJPHVYVDRQ-UHFFFAOYSA-N 0 0 437.503 2.898 1 30 IFEFRN CO[C@@]12Oc3cc(O)c(C)c([C@H](C)[C@@H](C)O)c3C=C1C(=O)C(C)=C1[C@H](C)[C@@H](C)O[C@]12O ZINC000072179606 563166543 /nfs/dbraw/zinc/16/65/43/563166543.db2.gz LGUTZFLPGGSLQR-QITNJACESA-N 0 0 430.497 2.946 1 30 IFEFRN Cc1ccc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)cc1O ZINC000073137863 563168710 /nfs/dbraw/zinc/16/87/10/563168710.db2.gz FSVYSKHBFBZFOQ-HSZRJFAPSA-N 0 0 427.460 2.840 1 30 IFEFRN COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc3ccccc3n2c1/C=N/N=C(N)N ZINC000073138751 563168794 /nfs/dbraw/zinc/16/87/94/563168794.db2.gz VPSBHQARHFYOPL-LSFURLLWSA-N 0 0 439.457 2.749 1 30 IFEFRN Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12 ZINC000082150252 563173068 /nfs/dbraw/zinc/17/30/68/563173068.db2.gz JUYJIYYFWNFOJF-KEBDBYFISA-N 0 0 432.303 2.932 1 30 IFEFRN C#CCOC(=O)C[C@@H]1c2cc(-c3ccc(NC)cc3)ccc2OC(N)=C1C(=O)OCC#C ZINC000095562060 563182600 /nfs/dbraw/zinc/18/26/00/563182600.db2.gz RGJHLJKGRZXMGQ-HXUWFJFHSA-N 0 0 430.460 2.785 1 30 IFEFRN O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1 ZINC000095797899 563194605 /nfs/dbraw/zinc/19/46/05/563194605.db2.gz IPWWKFBVJHOYIO-AOHZBQACSA-N 0 0 433.483 2.790 1 30 IFEFRN C=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)[C@H](C[C@H]2O)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O ZINC000034012397 291339820 /nfs/dbraw/zinc/33/98/20/291339820.db2.gz XZIWCGKVUXCSPI-CUIFGRRDSA-N 0 0 432.513 2.698 1 30 biogenic,in-vitro IFEFRN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc5c(c4)OCO5)c(=O)n32)cc1 ZINC000000716413 525224696 /nfs/dbraw/zinc/22/46/96/525224696.db2.gz RFIVYKZVAUBHIB-VMOHIOPYSA-N 0 0 448.500 2.562 1 30 IFEFRN CO/N=C1/c2sccc2[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@@H]1O ZINC000005822598 562944836 /nfs/dbraw/zinc/94/48/36/562944836.db2.gz JDHFUGJVMSDXFK-CFULMPDGSA-N 0 0 445.541 2.766 1 30 IFEFRN CCOc1ccc(NC(=O)C(NNC(C)(C)C)=C2C(=O)Nc3ccccc3[S@]2=O)cc1 ZINC000005834830 562944985 /nfs/dbraw/zinc/94/49/85/562944985.db2.gz ORMFPHAIBARLKU-CQCGETBISA-N 0 0 442.541 2.896 1 30 IFEFRN COc1ccccc1CNC(=O)Cn1c2ccc(S(=O)(=O)N3CCCC3)cc2oc1=O ZINC000008614275 562959577 /nfs/dbraw/zinc/95/95/77/562959577.db2.gz UJMTZFCFDRWCDP-UHFFFAOYSA-N 0 0 445.497 2.544 3 30 IFEFRN C[NH2+][C@@H](CC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)C1 ZINC000009133379 562967728 /nfs/dbraw/zinc/96/77/28/562967728.db2.gz DCRAPCRZDJGSOF-PXAZEXFGSA-N 0 0 428.464 2.510 1 30 IFEFRN CN(Cc1ccccc1Cl)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1 ZINC000012914527 562983542 /nfs/dbraw/zinc/98/35/42/562983542.db2.gz UYVGESTXOXCCDR-UHFFFAOYSA-N 0 0 434.931 2.980 1 30 IFEFRN COc1ncccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000013444532 562986732 /nfs/dbraw/zinc/98/67/32/562986732.db2.gz NMPOEHMYTSFAOT-UHFFFAOYSA-N 0 0 446.511 2.661 1 30 IFEFRN N#Cc1c2ncnc(N3CCN(CCc4ccccc4[N+](=O)[O-])CC3)c2n2c1CCCC2 ZINC000013559629 562993972 /nfs/dbraw/zinc/99/39/72/562993972.db2.gz USKQGKRNBFGHEJ-UHFFFAOYSA-N 0 0 431.500 2.912 1 30 IFEFRN N#Cc1c(NC(=O)c2cc(S(=O)(=O)NCCCO)ccc2Cl)sc2c1CCC2 ZINC000013588557 562996027 /nfs/dbraw/zinc/99/60/27/562996027.db2.gz GWEHAJJEDHZXED-UHFFFAOYSA-N 0 0 439.946 2.675 1 30 IFEFRN CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO ZINC000013680277 563000886 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IHQXTCNWACYBMJ-IBGZPJMESA-N 0 0 427.530 2.746 1 30 IFEFRN C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(OCF)cc1-n1nccn1 ZINC000096167298 563195123 /nfs/dbraw/zinc/19/51/23/563195123.db2.gz MSQBDWYJCXAMPI-CRAIPNDOSA-N 0 0 436.447 2.912 1 30 IFEFRN C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000095914742 291339818 /nfs/dbraw/zinc/33/98/18/291339818.db2.gz JTNSTKUEMUFKOQ-WBXRFQILSA-N 0 0 432.513 2.546 1 30 biogenic,in-vitro IFEFRN C=C1COC(=O)[C@@H]2[C@H]1C[C@H](O)[C@@]2(O)COC(=O)C1=CC=C(C(C)C)C[C@@H]2[C@H](C)CC[C@H]12 ZINC000039065397 291339825 /nfs/dbraw/zinc/33/98/25/291339825.db2.gz AHBAQZQLKMGGRP-QAUKJAHTSA-N 0 0 430.541 2.946 1 30 biogenic,in-vitro IFEFRN N#CCSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c2nc3ccccc3n21 ZINC000002970635 562931375 /nfs/dbraw/zinc/93/13/75/562931375.db2.gz MYUCPCJDLCLXDA-UHFFFAOYSA-N 0 0 444.520 2.989 3 30 IFEFRN Cc1cc(COc2ccc(CN3[C@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000003817886 562938676 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562982504 /nfs/dbraw/zinc/98/25/04/562982504.db2.gz NHCXHFGXCVHIRV-NOZRDPDXSA-N 0 0 433.504 2.950 3 30 IFEFRN Cc1cc(COc2ccc(N3CC[C@](N)([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1 ZINC000013490352 562990166 /nfs/dbraw/zinc/99/01/66/562990166.db2.gz OUOMLZAHOSXYHR-GYCJOSAFSA-N 0 0 434.496 2.698 1 30 IFEFRN COc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)cc(OC)c1 ZINC000013491933 562990566 /nfs/dbraw/zinc/99/05/66/562990566.db2.gz FLJLPPYUZKFFLM-CMJOXMDJSA-N 0 0 428.485 2.667 1 30 IFEFRN CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])CS)cc1-c1ccccc1)C(=O)[O-] ZINC000013586734 562995424 /nfs/dbraw/zinc/99/54/24/562995424.db2.gz LJIIYDFFWIOSCA-OALUTQOASA-N 0 0 429.542 2.778 1 30 IFEFRN CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCc1ccccc1Cl ZINC000013650619 562999046 /nfs/dbraw/zinc/99/90/46/562999046.db2.gz HNURLHWYFFLVEN-FHWLQOOXSA-N 0 0 438.952 2.844 1 30 IFEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@](O)(c2ccccc2)c2cccnc2)CC1 ZINC000013833203 563011675 /nfs/dbraw/zinc/01/16/75/563011675.db2.gz IGDPZQCLVSGOAP-AOYPEHQESA-N 0 0 441.535 2.820 1 30 IFEFRN C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000013840095 563012321 /nfs/dbraw/zinc/01/23/21/563012321.db2.gz FWTVBZGJHOZSQP-NSHDSACASA-N 0 0 447.391 2.698 1 30 IFEFRN C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000013863168 563013284 /nfs/dbraw/zinc/01/32/84/563013284.db2.gz PAFIFZIJXYXCKX-JTQLQIEISA-N 0 0 448.284 2.986 1 30 IFEFRN N#Cc1ncc2nc1OCCCCCOc1cc(NCCO)c(Cl)cc1NC(=O)N2 ZINC000014958256 563016007 /nfs/dbraw/zinc/01/60/07/563016007.db2.gz YZOXGVGMAHYWKG-UHFFFAOYSA-N 0 0 432.868 2.991 1 30 IFEFRN C#CCO[C@H](/C=C/c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000026251408 563030063 /nfs/dbraw/zinc/03/00/63/563030063.db2.gz NMAPCPPBRRPJIC-JRMCHAMMSA-N 0 0 425.529 2.742 1 30 IFEFRN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000026295630 563030967 /nfs/dbraw/zinc/03/09/67/563030967.db2.gz DRZSKJBSLSLPQN-IOMROCGXSA-N 0 0 440.544 2.544 1 30 IFEFRN C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000026382808 563031427 /nfs/dbraw/zinc/03/14/27/563031427.db2.gz PAFIFZIJXYXCKX-SNVBAGLBSA-N 0 0 448.284 2.986 1 30 IFEFRN CCCCCC[C@H]1C(=O)N[C@H](C(=O)OC)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO ZINC000026637919 563034259 /nfs/dbraw/zinc/03/42/59/563034259.db2.gz WEJSQIIPAWVUTM-AABGKKOBSA-N 0 0 434.533 2.768 1 30 IFEFRN O=C(NO)c1ccccc1S(=O)(=O)N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)C1 ZINC000026675501 563035475 /nfs/dbraw/zinc/03/54/75/563035475.db2.gz LGHHCGQENBRXEW-AWEZNQCLSA-N 0 0 430.404 2.666 1 30 IFEFRN O=C(/C=C/c1ccccc1)N[C@@H](CSCCCC(=O)NO)C(=O)NCc1ccccc1 ZINC000026815692 563036755 /nfs/dbraw/zinc/03/67/55/563036755.db2.gz WMXNLSSRAIKLIZ-AIGDTVQASA-N 0 0 441.553 2.520 1 30 IFEFRN C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2c3ccccc3ccc12 ZINC000027560354 563044260 /nfs/dbraw/zinc/04/42/60/563044260.db2.gz KHCVIJDDXWHJBR-IHXWQEJPSA-N 0 0 448.534 2.912 1 30 IFEFRN CCOC(=O)N=C(N)Nc1ccc2c(c1)C(=O)c1cc(NC(N)=NC(=O)OCC)ccc1-2 ZINC000028472920 563055550 /nfs/dbraw/zinc/05/55/50/563055550.db2.gz NFDHGQUZGQFCCB-UHFFFAOYSA-N 0 0 438.444 2.664 1 30 IFEFRN CCCCC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1 ZINC000028571526 563059275 /nfs/dbraw/zinc/05/92/75/563059275.db2.gz ZMAYDSCNOCAOHA-SFHVURJKSA-N 0 0 440.587 2.649 1 30 IFEFRN CCOc1nc(C(=O)NCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc(N)c1C#N ZINC000028888139 563068209 /nfs/dbraw/zinc/06/82/09/563068209.db2.gz MLBLMGWBHRBJPT-UHFFFAOYSA-N 0 0 436.493 2.697 1 30 IFEFRN Cc1ccc(S(=O)(=O)Nc2ccc(CN3CCC=C(CCC(=O)NO)C3=O)cc2)cc1 ZINC000028955351 563070165 /nfs/dbraw/zinc/07/01/65/563070165.db2.gz YKAMAXPMUZNLTJ-UHFFFAOYSA-N 0 0 443.525 2.740 1 30 IFEFRN COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCCC(=O)NO ZINC000029123805 563074054 /nfs/dbraw/zinc/07/40/54/563074054.db2.gz LPSYBPXEZGCRHK-INIZCTEOSA-N 0 0 443.338 2.886 1 30 IFEFRN CC(C)c1nc2ccccn2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1 ZINC000029127201 563074863 /nfs/dbraw/zinc/07/48/63/563074863.db2.gz MMRITKOLOPLQTB-RBUKOAKNSA-N 0 0 436.512 2.689 1 30 IFEFRN Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000029127888 563075001 /nfs/dbraw/zinc/07/50/01/563075001.db2.gz PDLSPVLGWRRTFM-NRFANRHFSA-N 0 0 442.493 2.849 1 30 IFEFRN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000029549345 563081872 /nfs/dbraw/zinc/08/18/72/563081872.db2.gz ZBXHSBNGFNIURJ-VXKWHMMOSA-N 0 0 447.560 2.595 1 30 IFEFRN CC[C@@H](C)C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C ZINC000031489953 563083302 /nfs/dbraw/zinc/08/33/02/563083302.db2.gz UTWPUNYNNNYPEZ-VGJACPFLSA-N 0 0 432.557 2.556 1 30 IFEFRN CN(C)c1ccc(C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCc2ccccc2)cc1 ZINC000038335274 563097519 /nfs/dbraw/zinc/09/75/19/563097519.db2.gz QQZGICVGLPMNFI-NRFANRHFSA-N 0 0 440.544 2.623 1 30 IFEFRN CNc1cc(COc2ccc(C[C@]3(C(N)=O)C[C@@H]3C(=O)NO)cc2F)c2ccccc2n1 ZINC000040893889 563110251 /nfs/dbraw/zinc/11/02/51/563110251.db2.gz QMSQXOQMJJNFQO-MWTRTKDXSA-N 0 0 438.459 2.534 1 30 IFEFRN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1cc(F)cc(F)c1 ZINC000043015181 563116866 /nfs/dbraw/zinc/11/68/66/563116866.db2.gz NCKMJQCOKVJNKJ-BBATYDOGSA-N 0 0 439.418 2.913 1 30 IFEFRN Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)ccc2o1 ZINC000043019712 563117120 /nfs/dbraw/zinc/11/71/20/563117120.db2.gz BQUXAJWDRCSKFN-IBGZPJMESA-N 0 0 436.516 2.583 1 30 in-vivo IFEFRN O=C(CCCCCNC(=O)NC(=O)c1ccc2c(c1)ncn2CCc1ccccc1)NO ZINC000049051204 563136968 /nfs/dbraw/zinc/13/69/68/563136968.db2.gz RKRHQUPEWJEDMI-UHFFFAOYSA-N 0 0 437.500 2.784 1 30 IFEFRN CCO/N=C1\C[C@@H]([NH2+]C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000066066405 563157094 /nfs/dbraw/zinc/15/70/94/563157094.db2.gz REJKDMLGFDEVFK-AZFWPXOISA-N 0 0 434.443 2.503 1 30 IFEFRN NC(N)=NC(=O)c1ccc(C2CCN(C(=O)c3ccc(O)cc3)CC2)c(C(F)(F)F)c1 ZINC000095556312 563181570 /nfs/dbraw/zinc/18/15/70/563181570.db2.gz 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O=CCN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Cc2ccc(F)cc2)C1=O ZINC000073065151 563168487 /nfs/dbraw/zinc/16/84/87/563168487.db2.gz ODCNZPCPMUBPGD-DEOSSOPVSA-N 0 0 429.451 2.894 1 30 IFEFRN O=C(CCCCCCC(=O)Nc1ccc(C(=O)NC(=O)c2ccccc2O)cc1)NO ZINC000084711723 563177563 /nfs/dbraw/zinc/17/75/63/563177563.db2.gz LZNRCFGKYWYFOB-UHFFFAOYSA-N 0 0 427.457 2.747 1 30 IFEFRN CC(C)CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 ZINC000095562624 563182758 /nfs/dbraw/zinc/18/27/58/563182758.db2.gz MWDRVQPRAPNFKD-UHFFFAOYSA-N 0 0 443.577 2.539 1 30 IFEFRN COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCOCC2)c1 ZINC000095584958 563188707 /nfs/dbraw/zinc/18/87/07/563188707.db2.gz JEFKGXHALLRVBO-LJQANCHMSA-N 0 0 431.496 2.789 1 30 IFEFRN CCCCCCCCCCOc1nc(N)nc2c1ncn2CC(=O)N[C@@H](C)C(=O)OC ZINC000095601191 563192740 /nfs/dbraw/zinc/19/27/40/563192740.db2.gz IVKMUKNRKCOGDM-HNNXBMFYSA-N 0 0 434.541 2.606 1 30 IFEFRN O=C(C1CCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 ZINC000095864503 563194562 /nfs/dbraw/zinc/19/45/62/563194562.db2.gz AUZDSIUKMFHTTQ-OHSXHVKISA-N 0 0 442.559 2.969 1 30 IFEFRN O=C(NCC#Cc1ccc2ncccc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O ZINC000096176186 563196269 /nfs/dbraw/zinc/19/62/69/563196269.db2.gz HWAMDGVEODEBKO-UHFFFAOYSA-N 0 0 430.414 2.900 1 30 IFEFRN CCOCCOc1ccc([P@@](=O)(OCC)N2Cc3ccccc3C[C@H]2C(=O)NO)cc1 ZINC000299808679 581096015 /nfs/dbraw/zinc/09/60/15/581096015.db2.gz SQYRXZTYDRVAMZ-JCOAXYOVSA-N 0 0 448.456 2.889 1 30 IFEFRN C=C(C)[C@@H](O)CC[C@]1(C)C(/C=C/OC(=O)C=C(C)C)/C(=C\C(C)=O)C(=O)C(CO)=C[C@@H]1O ZINC000095919359 291339821 /nfs/dbraw/zinc/33/98/21/291339821.db2.gz IPRGISIXZIYESP-BNFKCXERSA-N 0 0 446.540 2.727 1 30 biogenic,in-vitro IFEFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1 ZINC000000602968 562918699 /nfs/dbraw/zinc/91/86/99/562918699.db2.gz AINJYWXKBKRQSX-UHFFFAOYSA-N 0 0 427.482 2.913 1 30 in-vivo IFEFRN Cc1cc(COc2ccc(C(=O)N[C@@H]3CC(=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000003817630 562938753 /nfs/dbraw/zinc/93/87/53/562938753.db2.gz QZMMDSUYRAUHCK-RBBKRZOGSA-N 0 0 433.464 2.705 1 30 IFEFRN Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2 ZINC000003821650 562938927 /nfs/dbraw/zinc/93/89/27/562938927.db2.gz BYJSIHNQXBCYBX-OAQYLSRUSA-N 0 0 441.484 2.696 1 30 IFEFRN CCOC(=O)[C@H](C(N)=O)c1nc2cc([N+](=O)[O-])ccc2nc1CC(=O)c1ccc(C)cc1 ZINC000005596271 562944357 /nfs/dbraw/zinc/94/43/57/562944357.db2.gz VDJKQNOKYLUAOC-XGHXRCDJSA-N 0 0 436.424 2.833 1 30 IFEFRN C=CCNC(=O)N(CCC[C@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 ZINC000005811114 562944756 /nfs/dbraw/zinc/94/47/56/562944756.db2.gz JXNKMYSKOOGGAH-QHCPKHFHSA-N 0 0 436.556 2.986 1 30 IFEFRN CCOCCOc1ccc([P@@](=O)(OCC)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1 ZINC000013438450 562986072 /nfs/dbraw/zinc/98/60/72/562986072.db2.gz SQYRXZTYDRVAMZ-ROTAYESASA-N 0 0 448.456 2.889 1 30 IFEFRN COc1ccc(S(=O)(=O)N(Cc2ccccc2C(F)(F)F)[C@H](C)C(=O)NO)cc1 ZINC000013440800 562986177 /nfs/dbraw/zinc/98/61/77/562986177.db2.gz IZXUFYXXOLYFCX-GFCCVEGCSA-N 0 0 432.420 2.799 1 30 IFEFRN Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Oc3ccccc3)cc1)[C@@H](C(=O)NO)C2 ZINC000013472386 562988011 /nfs/dbraw/zinc/98/80/11/562988011.db2.gz FOFYYRYASCXCTI-OAQYLSRUSA-N 0 0 439.493 2.682 1 30 IFEFRN C=C(C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O ZINC000013478593 562989154 /nfs/dbraw/zinc/98/91/54/562989154.db2.gz VVJWWRSTRZGPSL-CVDCTZTESA-N 0 0 426.517 2.731 3 30 IFEFRN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCCCS)[C@@H]1COc2ccccc2O1 ZINC000013586970 562995601 /nfs/dbraw/zinc/99/56/01/562995601.db2.gz XKEYABKITNPJQY-NQIIRXRSSA-N 0 0 440.521 2.898 1 30 IFEFRN CCOC(=O)N[C@@H](CC(=O)N1CCN([C@@H](C#N)c2cccnc2C)CC1)c1ccccc1 ZINC000013833237 563011693 /nfs/dbraw/zinc/01/16/93/563011693.db2.gz NKMQPAKWPXVSET-VXKWHMMOSA-N 0 0 435.528 2.976 1 30 IFEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2CCCC2=O)CC1 ZINC000013833308 563011755 /nfs/dbraw/zinc/01/17/55/563011755.db2.gz DJFOZVOJJFSISR-GOTSBHOMSA-N 0 0 431.540 2.853 1 30 IFEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2CCCC2=O)CC1 ZINC000013833306 563011783 /nfs/dbraw/zinc/01/17/83/563011783.db2.gz DJFOZVOJJFSISR-PKTZIBPZSA-N 0 0 431.540 2.853 1 30 IFEFRN NC(=S)NNC(=Cc1nc2ccc(Cl)cc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000018211487 563022250 /nfs/dbraw/zinc/02/22/50/563022250.db2.gz DIHUEANORPOBQD-MFKUBSTISA-N 0 0 449.323 2.600 1 30 IFEFRN CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C(=O)C1 ZINC000022934243 563026464 /nfs/dbraw/zinc/02/64/64/563026464.db2.gz NIUHKTRYVFZMDT-MFKUBSTISA-N 0 0 430.524 2.654 1 30 IFEFRN C=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C ZINC000027554851 563043652 /nfs/dbraw/zinc/04/36/52/563043652.db2.gz BYJALTOVRIVOOH-HVNRUFHFSA-N 0 0 436.501 2.702 1 30 IFEFRN C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000027557446 563043840 /nfs/dbraw/zinc/04/38/40/563043840.db2.gz FWTVBZGJHOZSQP-LLVKDONJSA-N 0 0 447.391 2.698 1 30 IFEFRN CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)NO ZINC000028014430 563049872 /nfs/dbraw/zinc/04/98/72/563049872.db2.gz OHBFRMUALPHZIT-KEEVHDRGSA-N 0 0 429.413 2.964 1 30 IFEFRN CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C[C@]1(C)C[NH3+] ZINC000028259372 563052473 /nfs/dbraw/zinc/05/24/73/563052473.db2.gz BNUQHKAIAIJSHX-PGLVWIQMSA-N 0 0 436.871 2.615 1 30 IFEFRN Cn1cncc1CN1C[C@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21 ZINC000028353804 563053279 /nfs/dbraw/zinc/05/32/79/563053279.db2.gz IVPSGCFSOHVCMQ-OAQYLSRUSA-N 0 0 435.553 2.685 1 30 IFEFRN Cn1cncc1CN1C[C@@H](N(Cc2ccccc2)S(C)(=O)=O)Cc2cc(C#N)ccc21 ZINC000028353798 563053308 /nfs/dbraw/zinc/05/33/08/563053308.db2.gz IVPSGCFSOHVCMQ-NRFANRHFSA-N 0 0 435.553 2.685 1 30 IFEFRN Cc1cc(COc2ccc(C[C@H]3[C@@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1 ZINC000028570433 563059121 /nfs/dbraw/zinc/05/91/21/563059121.db2.gz BZIUKEPVFXHVPZ-UNMCSNQZSA-N 0 0 440.521 2.973 1 30 IFEFRN COc1c(N2CC[C@@H]([C@H](C)[NH2+]CCC#N)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000028703384 563061668 /nfs/dbraw/zinc/06/16/68/563061668.db2.gz QIOWXXXKNBGPEJ-UONOGXRCSA-N 0 0 442.491 2.900 1 30 IFEFRN CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccc(Cl)cc2)cs1 ZINC000028815482 563064483 /nfs/dbraw/zinc/06/44/83/563064483.db2.gz GRMBHDGZBLMPSZ-UHFFFAOYSA-N 0 0 447.933 2.937 1 30 IFEFRN N#Cc1ccc(NC(=O)C[C@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 ZINC000029328975 563078078 /nfs/dbraw/zinc/07/80/78/563078078.db2.gz KJJRWSMQTPLEDC-OAHLLOKOSA-N 0 0 439.269 2.840 1 30 IFEFRN CC[C@H](C)C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C ZINC000031489955 563083361 /nfs/dbraw/zinc/08/33/61/563083361.db2.gz UTWPUNYNNNYPEZ-QVEVOTPMSA-N 0 0 432.557 2.556 1 30 IFEFRN COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C ZINC000034047317 563085370 /nfs/dbraw/zinc/08/53/70/563085370.db2.gz SGGVRJBZDBEGBH-LJQANCHMSA-N 0 0 434.537 2.756 1 30 in-vitro IFEFRN COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@H](C(=O)NO)C(C)C)cc3)o2)cc1 ZINC000034801788 563087531 /nfs/dbraw/zinc/08/75/31/563087531.db2.gz ZVSMTZWKNHRQHX-IBGZPJMESA-N 0 0 445.497 2.826 1 30 IFEFRN CCOC(=O)O[C@H](C)OP(=O)(CCCN(O)C(C)=O)O[C@@H](C)OC(=O)OCC ZINC000036410128 563095164 /nfs/dbraw/zinc/09/51/64/563095164.db2.gz LSNFNCHCGMFVLR-STQMWFEESA-N 0 0 429.359 2.879 1 30 IFEFRN C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCN(C)C)nn1 ZINC000040380317 563099561 /nfs/dbraw/zinc/09/95/61/563099561.db2.gz GFAOKHADOYRJON-MYSJAJEPSA-N 0 0 437.588 2.985 1 30 IFEFRN CC(=O)c1ccc(S(=O)(=O)N[C@@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1 ZINC000040919275 563112129 /nfs/dbraw/zinc/11/21/29/563112129.db2.gz QKYBSXHZTNRHEY-OAQYLSRUSA-N 0 0 443.477 2.609 1 30 IFEFRN COC(=O)[C@@H](NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)C(C)C ZINC000045287015 563128431 /nfs/dbraw/zinc/12/84/31/563128431.db2.gz GPOOYCMZMSDEPP-ZFBFKWEUSA-N 0 0 439.549 2.987 1 30 IFEFRN C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2CC(=O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@@H]2O[C@@H]2C(=O)O1 ZINC000045495304 563134301 /nfs/dbraw/zinc/13/43/01/563134301.db2.gz DWWOKTXRCIXOEC-TVRHVLNBSA-N 0 0 436.504 2.758 1 30 IFEFRN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]21C ZINC000061887018 563147111 /nfs/dbraw/zinc/14/71/11/563147111.db2.gz HTJFRKHNCHTUNL-KSFWRXLCSA-N 0 0 438.948 2.714 3 30 IFEFRN C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(-c3ccc(C#Cc4ccccc4)cc3)ccc2C1=O ZINC000066066210 563156987 /nfs/dbraw/zinc/15/69/87/563156987.db2.gz AAHKRPJUJSRJCK-MZNJEOGPSA-N 0 0 426.472 2.964 1 30 IFEFRN O=C(NO)[C@H]1[C@@H](OCc2ccccc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000084689859 563176231 /nfs/dbraw/zinc/17/62/31/563176231.db2.gz CEAWBTVLSNHIPG-DLBZAZTESA-N 0 0 445.324 2.847 1 30 IFEFRN C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1 ZINC000084740822 563179102 /nfs/dbraw/zinc/17/91/02/563179102.db2.gz UFJZVFBUUIBTHV-CYBMUJFWSA-N 0 0 436.394 2.532 1 30 IFEFRN C#CCOC(=O)C[C@H]1c2cc(-c3ccc(N(C)C)cc3)ccc2OC(N)=C1C(=O)OCC#C ZINC000095561147 563182300 /nfs/dbraw/zinc/18/23/00/563182300.db2.gz BCRLUFIQWAZRAU-NRFANRHFSA-N 0 0 444.487 2.809 1 30 IFEFRN CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCN(C)CC4)[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O ZINC000095591161 563190211 /nfs/dbraw/zinc/19/02/11/563190211.db2.gz WBLNREHQFBKQOH-FJEJAEPYSA-N 0 0 448.563 2.745 1 30 IFEFRN