smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccnc(S[C@@H]2CCN(c3ccccc3F)C2=O)c1 ZINC000078995283 185142995 /nfs/dbraw/zinc/14/29/95/185142995.db2.gz KYWVFEGVPSCOIV-CQSZACIVSA-N 0 0 313.357 2.990 40 30 DFEBRN COC(=O)Nc1ccccc1C(=O)NCC#Cc1ccccc1 ZINC000079042993 185148153 /nfs/dbraw/zinc/14/81/53/185148153.db2.gz KXFNXVULNMESEZ-UHFFFAOYSA-N 0 0 308.337 2.646 40 30 DFEBRN O=C(c1ccccc1)C1=CC(=O)C(C(=O)c2ccccc2)=CC1=O ZINC000003583057 398348276 /nfs/dbraw/zinc/34/82/76/398348276.db2.gz OPZHEBPPVBIZCV-UHFFFAOYSA-N 0 0 316.312 2.757 40 30 DFEBRN C[C@@H]1CN([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@@H](C)S1 ZINC000083213902 185219710 /nfs/dbraw/zinc/21/97/10/185219710.db2.gz IMAJYGBGZGLDBA-NQBHXWOUSA-N 0 0 321.471 2.551 40 30 DFEBRN CCc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)o1 ZINC000007605530 398364515 /nfs/dbraw/zinc/36/45/15/398364515.db2.gz OUCMXZNBBWPMJN-UHFFFAOYSA-N 0 0 322.777 2.888 40 30 DFEBRN COc1cccc(/C=N/c2cccc(N(C)S(C)(=O)=O)c2)c1 ZINC000019855741 398408530 /nfs/dbraw/zinc/40/85/30/398408530.db2.gz HDDYVAJLWJGVTF-SFQUDFHCSA-N 0 0 318.398 2.842 40 30 DFEBRN Cn1c2ccccc2s/c1=N/C(=O)CNc1ccc(C#N)cc1 ZINC000102775904 185421043 /nfs/dbraw/zinc/42/10/43/185421043.db2.gz HJQOAFBCKDERLX-LVZFUZTISA-N 0 0 322.393 2.651 40 30 DFEBRN CCc1nn(Cc2ccc(C)c(OC)c2)c(=O)c(C#N)c1CC ZINC000585141478 398435748 /nfs/dbraw/zinc/43/57/48/398435748.db2.gz WOCVZDVQQIIJAW-UHFFFAOYSA-N 0 0 311.385 2.605 40 30 DFEBRN COC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCC1 ZINC000225805786 201749173 /nfs/dbraw/zinc/74/91/73/201749173.db2.gz WCCVKPQQBIOWTJ-UHFFFAOYSA-N 0 0 316.357 2.771 40 30 DFEBRN CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCCCCC1 ZINC000225859507 201755922 /nfs/dbraw/zinc/75/59/22/201755922.db2.gz HJTKOTCHEOWRHV-UHFFFAOYSA-N 0 0 316.449 2.933 40 30 DFEBRN C=CCNC(=S)Nc1nc(C)cc(N2C[C@H](C)C[C@H](C)C2)n1 ZINC000225925758 201762004 /nfs/dbraw/zinc/76/20/04/201762004.db2.gz XBNJKBBHJPBBNW-TXEJJXNPSA-N 0 0 319.478 2.740 40 30 DFEBRN CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001331077 180855262 /nfs/dbraw/zinc/85/52/62/180855262.db2.gz BBLMWNRDFUEGRR-UHFFFAOYSA-N 0 0 300.339 2.559 40 30 DFEBRN CC(C)(C)OC(=O)N1CC(N[C@H](C#N)c2ccccc2F)C1 ZINC000409442171 398696819 /nfs/dbraw/zinc/69/68/19/398696819.db2.gz TWWLEZQVFMAXBC-CQSZACIVSA-N 0 0 305.353 2.599 40 30 DFEBRN COCCOC(=O)CSc1nc2cc(C)ccc2cc1C#N ZINC000004125256 181076781 /nfs/dbraw/zinc/07/67/81/181076781.db2.gz TYUFJBKCRDPQIU-UHFFFAOYSA-N 0 0 316.382 2.697 40 30 DFEBRN C=CCSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 ZINC000004167873 181081297 /nfs/dbraw/zinc/08/12/97/181081297.db2.gz RAOJNSUTRQQPDD-LBPRGKRZSA-N 0 0 302.399 2.854 40 30 DFEBRN C/N=C1/S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1C ZINC000005006732 181188922 /nfs/dbraw/zinc/18/89/22/181188922.db2.gz UQZRXAASXVMUBP-KBGIPRRMSA-N 0 0 310.762 2.601 40 30 DFEBRN CCOC(=O)C(C(=O)OCC)[C@H]1CC[C@]2(C)CCC(=O)C=C2C1 ZINC000005352450 181233912 /nfs/dbraw/zinc/23/39/12/181233912.db2.gz GVNFKBBPEAGHCK-KPZWWZAWSA-N 0 0 322.401 2.825 40 30 DFEBRN N=C(NN=Cc1ccc(Br)cc1)c1ccccn1 ZINC000005906002 181295233 /nfs/dbraw/zinc/29/52/33/181295233.db2.gz VPSLISSJJLEGAC-MFOYZWKCSA-N 0 0 303.163 2.584 40 30 DFEBRN O=C(CN/N=C/c1ccco1)Nc1ccc(Br)cc1 ZINC000005945202 181299092 /nfs/dbraw/zinc/29/90/92/181299092.db2.gz LLDRZTCVDDXSLK-OVCLIPMQSA-N 0 0 322.162 2.604 40 30 DFEBRN CCOc1cc(C#N)cc(I)c1OCC ZINC000005953433 181300100 /nfs/dbraw/zinc/30/01/00/181300100.db2.gz CPIFCJZTDLJNJO-UHFFFAOYSA-N 0 0 317.126 2.960 40 30 DFEBRN CC(C)COC[C@H](C)NC(=O)NCc1cc(C#N)ccc1F ZINC000078941025 399000330 /nfs/dbraw/zinc/00/03/30/399000330.db2.gz ZZBZLXOIXAIZBC-LBPRGKRZSA-N 0 0 307.369 2.558 40 30 DFEBRN C=CCN1C(=O)CC[C@]12CCCN(C(=O)c1ccoc1)[C@H]2CC ZINC000096052461 193504045 /nfs/dbraw/zinc/50/40/45/193504045.db2.gz DDWUEEGYETVRCS-YJBOKZPZSA-N 0 0 316.401 2.841 40 30 DFEBRN N#Cc1ccc([C@H](O)Cn2ccnc2[C@@H](O)c2ccccc2)cc1 ZINC000195562204 399186710 /nfs/dbraw/zinc/18/67/10/399186710.db2.gz YWQHYZZVRPUKLU-MSOLQXFVSA-N 0 0 319.364 2.570 40 30 DFEBRN COc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000016739943 182059363 /nfs/dbraw/zinc/05/93/63/182059363.db2.gz IWAZDGBPIHYNJY-LGMDPLHJSA-N 0 0 318.398 2.706 40 30 DFEBRN O=[N+]([O-])c1ccc([S@](=O)/N=C/c2ccccc2)c([N+](=O)[O-])c1 ZINC000017064666 182074025 /nfs/dbraw/zinc/07/40/25/182074025.db2.gz GVYBPVTVGBJHCR-UBLKFNIESA-N 0 0 319.298 2.645 40 30 DFEBRN COc1ccc(CN/N=C/c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000020195964 182196445 /nfs/dbraw/zinc/19/64/45/182196445.db2.gz SYCORFFQUQLAGW-LICLKQGHSA-N 0 0 315.329 2.736 40 30 DFEBRN C=C(C)CN(CC)C(=O)N[C@@H]1CCCC[C@@H]1[S@@](=O)CC ZINC000083752913 542503417 /nfs/dbraw/zinc/50/34/17/542503417.db2.gz YBRGPNZVTQPNHA-LAPQFRIASA-N 0 0 300.468 2.674 40 30 DFEBRN COC(=O)[C@H](c1cccc(C#N)c1)N(C)Cc1nc(C)cs1 ZINC000084268303 542507629 /nfs/dbraw/zinc/50/76/29/542507629.db2.gz VUGMDQGEVNHOBL-HNNXBMFYSA-N 0 0 315.398 2.669 40 30 DFEBRN C=C(C)CNC(=S)N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000084670823 542513033 /nfs/dbraw/zinc/51/30/33/542513033.db2.gz OQTPNMCXYZNNPC-UHFFFAOYSA-N 0 0 323.506 2.552 40 30 DFEBRN C=CCOCc1ncn2c1CN(Cc1csc(C)n1)CCC2 ZINC000096259952 256554397 /nfs/dbraw/zinc/55/43/97/256554397.db2.gz MTPYUSFTFFBCSG-UHFFFAOYSA-N 0 0 318.446 2.757 40 30 DFEBRN CC(C)Oc1ccc(C#N)cc1NC(=O)N1CCCC[C@H]1CO ZINC000084621998 542513219 /nfs/dbraw/zinc/51/32/19/542513219.db2.gz ALECYGLYDKHIDQ-AWEZNQCLSA-N 0 0 317.389 2.724 40 30 DFEBRN C=CCn1nnc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)n1 ZINC000010010801 257218058 /nfs/dbraw/zinc/21/80/58/257218058.db2.gz GNGCYSWIYGNRDC-PKNBQFBNSA-N 0 0 321.340 2.771 40 30 DFEBRN CCNC(=S)N/N=C\c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000409199988 257221354 /nfs/dbraw/zinc/22/13/54/257221354.db2.gz GGTUTMBPKLRUEX-RZNTYIFUSA-N 0 0 321.189 2.720 40 30 DFEBRN C=CCN1C(=O)N/C(=C/c2cccn2-c2ccc(F)cc2)C1=O ZINC000409132699 257221902 /nfs/dbraw/zinc/22/19/02/257221902.db2.gz JTWAHEDNBDTEII-RVDMUPIBSA-N 0 0 311.316 2.695 40 30 DFEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1 ZINC000409144819 257221973 /nfs/dbraw/zinc/22/19/73/257221973.db2.gz GVYFFIXGGMUOSM-SDNWHVSQSA-N 0 0 319.382 2.934 40 30 DFEBRN C=CCN1C(=O)N/C(=C\c2c(OC)ccc3ccccc32)C1=O ZINC000409148121 257222016 /nfs/dbraw/zinc/22/20/16/257222016.db2.gz YEDFQKYVGBVHMN-PTNGSMBKSA-N 0 0 308.337 2.927 40 30 DFEBRN CCOc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1OC ZINC000409108809 257222699 /nfs/dbraw/zinc/22/26/99/257222699.db2.gz WEUSQDJBZKZTSK-LICLKQGHSA-N 0 0 316.317 2.843 40 30 DFEBRN COc1cc(C=C2C(=O)CC(C)(C)CC2=O)ccc1OCC#N ZINC000408991235 257224845 /nfs/dbraw/zinc/22/48/45/257224845.db2.gz PWZHQDGYYYBNGH-UHFFFAOYSA-N 0 0 313.353 2.939 40 30 DFEBRN CC/N=C1/S/C(=C/c2ccccc2OCC#N)C(=O)N1CC ZINC000408931292 257225101 /nfs/dbraw/zinc/22/51/01/257225101.db2.gz JPFPIODSZAWVRQ-UUTLJITPSA-N 0 0 315.398 2.901 40 30 DFEBRN CSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C)N1 ZINC000408729558 257227261 /nfs/dbraw/zinc/22/72/61/257227261.db2.gz CJMOPXQKRALJGG-ZDUSSCGKSA-N 0 0 305.359 2.821 40 30 DFEBRN C=CCOc1ccc(NC(=O)C(=O)NCc2ccc(C)cc2)cc1 ZINC000408708760 257227704 /nfs/dbraw/zinc/22/77/04/257227704.db2.gz MEWZIEAXMDNQQT-UHFFFAOYSA-N 0 0 324.380 2.815 40 30 DFEBRN C=CCN(c1ccc(C(=O)N[C@H](C)CCC)cc1)S(C)(=O)=O ZINC000408547357 257230338 /nfs/dbraw/zinc/23/03/38/257230338.db2.gz IUPOGGIQJPAPCK-CYBMUJFWSA-N 0 0 324.446 2.557 40 30 DFEBRN COC(=O)c1ccccc1C#CC#Cc1ccccc1C(=O)OC ZINC000001638821 425585520 /nfs/dbraw/zinc/58/55/20/425585520.db2.gz IUYJHPJPPKTVJZ-UHFFFAOYSA-N 0 0 318.328 2.663 40 30 DFEBRN CCOc1ccccc1[C@H]1C2C(=O)C[C@H](C)CC2=Nc2ncnn21 ZINC000010339513 425702030 /nfs/dbraw/zinc/70/20/30/425702030.db2.gz OXETXYRAJBGSFU-DIFFPNOSSA-N 0 0 324.384 2.945 40 30 DFEBRN C=CCOc1ccc(C=C2SC(=S)NC2=O)cc1OC ZINC000012419308 425728095 /nfs/dbraw/zinc/72/80/95/425728095.db2.gz GYQWMQHQNWAKJF-WQLSENKSSA-N 0 0 307.396 2.749 40 30 DFEBRN C=CCNC(=O)[C@H]1CCCN(c2nc3ccccc3n2CC)C1 ZINC000013566356 425757071 /nfs/dbraw/zinc/75/70/71/425757071.db2.gz VRITWXOFRURIBP-AWEZNQCLSA-N 0 0 312.417 2.575 40 30 DFEBRN SCCN1Cn2c3ccccc3nc2N(Cc2ccco2)C1 ZINC000013637758 425757558 /nfs/dbraw/zinc/75/75/58/425757558.db2.gz HJTSFINERSRJKT-UHFFFAOYSA-N 0 0 314.414 2.796 40 30 DFEBRN CC1=CC(=O)C(C(C)C)=C/C1=N\OS(=O)(=O)c1ccccc1 ZINC000013686548 425759260 /nfs/dbraw/zinc/75/92/60/425759260.db2.gz LUPHIZIYPWXHSF-BMRADRMJSA-N 0 0 319.382 2.859 40 30 DFEBRN C=C(C)COc1ccccc1CN(C)[C@@]1(C)CCS(=O)(=O)C1 ZINC000013995742 425764862 /nfs/dbraw/zinc/76/48/62/425764862.db2.gz VRMSJOBEMLOHQI-KRWDZBQOSA-N 0 0 323.458 2.651 40 30 DFEBRN O/N=C1/[C@H](N2CCN(c3ccccc3F)CC2)[C@@H]2CC[C@H]1C2 ZINC000035191334 425843259 /nfs/dbraw/zinc/84/32/59/425843259.db2.gz PVJIMJVUYIAZIX-KLKZIWFGSA-N 0 0 303.381 2.576 40 30 DFEBRN C=CCNC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1 ZINC000035290031 425844007 /nfs/dbraw/zinc/84/40/07/425844007.db2.gz BHWBODARAYDDKF-ZDUSSCGKSA-N 0 0 307.781 2.639 40 30 DFEBRN CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OCC)cc1 ZINC000036619626 425845944 /nfs/dbraw/zinc/84/59/44/425845944.db2.gz BUWOIRRLQUFGOR-OAHLLOKOSA-N 0 0 303.358 2.780 40 30 DFEBRN Cc1[nH][nH]c(=O)c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)C#N ZINC000104815763 425965995 /nfs/dbraw/zinc/96/59/95/425965995.db2.gz NYONHGJTTBHWMA-CHWSQXEVSA-N 0 0 321.167 2.862 40 30 DFEBRN CN(C[C@@H](O)c1ccc(F)cc1)c1ncc(C#N)cc1Cl ZINC000078650347 426179465 /nfs/dbraw/zinc/17/94/65/426179465.db2.gz IJIYDZRSYQQERS-CQSZACIVSA-N 0 0 305.740 2.916 40 30 DFEBRN CC(C)n1c2ccc(C(=O)NCC#N)cc2nc1C(F)(F)F ZINC000079361676 426191907 /nfs/dbraw/zinc/19/19/07/426191907.db2.gz DKOZGMCUNMULPF-UHFFFAOYSA-N 0 0 310.279 2.889 40 30 DFEBRN COc1ccccc1OCC#CCNC(=O)/C=C/c1ccco1 ZINC000085558656 426252428 /nfs/dbraw/zinc/25/24/28/426252428.db2.gz RSKCTMHMUWARMS-ZHACJKMWSA-N 0 0 311.337 2.500 40 30 DFEBRN C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccc(C)o1)C2 ZINC000096056920 426392138 /nfs/dbraw/zinc/39/21/38/426392138.db2.gz GBSOWVSSDYYGBR-FUHWJXTLSA-N 0 0 319.401 2.802 40 30 DFEBRN C=CCN1C(=O)CC[C@@]12CCCN(C(=O)c1ccsc1)CC2 ZINC000096217877 426408001 /nfs/dbraw/zinc/40/80/01/426408001.db2.gz JJGIFJDKCAPVPX-QGZVFWFLSA-N 0 0 318.442 2.921 40 30 DFEBRN C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccc(C)o1)C2 ZINC000096229892 426409676 /nfs/dbraw/zinc/40/96/76/426409676.db2.gz YFLVIOOYCMNUCS-GOSISDBHSA-N 0 0 316.401 2.761 40 30 DFEBRN CCS(=O)(=O)c1c[nH]c(=S)c(C#N)c1-c1ccccc1F ZINC000096510095 426438315 /nfs/dbraw/zinc/43/83/15/426438315.db2.gz LFBUPYWARDSKHV-UHFFFAOYSA-N 0 0 322.386 2.842 40 30 DFEBRN CCS(=O)(=O)c1sc(N)c(C#N)c1-c1ccc(OC)cc1 ZINC000096532143 426438609 /nfs/dbraw/zinc/43/86/09/426438609.db2.gz FHKYAFZMRTZBIG-UHFFFAOYSA-N 0 0 322.411 2.671 40 30 DFEBRN Nc1nonc1NC1=CC(=O)C[C@@H](c2ccc(Cl)cc2)C1 ZINC000100903276 426483337 /nfs/dbraw/zinc/48/33/37/426483337.db2.gz CVIKDKLVYIEJEA-VIFPVBQESA-N 0 0 304.737 2.748 40 30 DFEBRN O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccc(F)cc2)CC1 ZINC000100965988 426483549 /nfs/dbraw/zinc/48/35/49/426483549.db2.gz AAVITEKHCNORNJ-OKZSJMTASA-N 0 0 303.381 2.576 40 30 DFEBRN CCc1nn2c(nnc(C#N)c2N)c1-c1cccc2ccccc21 ZINC000102004563 426487470 /nfs/dbraw/zinc/48/74/70/426487470.db2.gz RPMKCEBYFNFOBD-UHFFFAOYSA-N 0 0 314.352 2.791 40 30 DFEBRN CCSc1nc(N)c(C#N)c(COc2ccc(C)cc2)n1 ZINC000223686219 426589375 /nfs/dbraw/zinc/58/93/75/426589375.db2.gz LAKWWOLFRPHMPJ-UHFFFAOYSA-N 0 0 300.387 2.930 40 30 DFEBRN CCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)=O)cc1C#N ZINC000225797485 426611842 /nfs/dbraw/zinc/61/18/42/426611842.db2.gz GQDXWWROJBQFHG-MRXNPFEDSA-N 0 0 304.346 2.627 40 30 DFEBRN CC(C)Cc1c(N)cc(C#N)n1CC(=O)Nc1ccc(F)cc1 ZINC000225860253 426614051 /nfs/dbraw/zinc/61/40/51/426614051.db2.gz AZSAFKPZOZDMKJ-UHFFFAOYSA-N 0 0 314.364 2.918 40 30 DFEBRN Cc1ccccc1Oc1c(N)cc(C#N)n1Cc1nccn1C ZINC000225879357 426614975 /nfs/dbraw/zinc/61/49/75/426614975.db2.gz HLBJGXRXHYRIIY-UHFFFAOYSA-N 0 0 307.357 2.825 40 30 DFEBRN N#Cc1ccccc1Nc1cc(C(F)(F)F)nc(NC2CC2)n1 ZINC000328978377 427017659 /nfs/dbraw/zinc/01/76/59/427017659.db2.gz FYOUMZKQZYAGLB-UHFFFAOYSA-N 0 0 319.290 2.529 40 30 DFEBRN C=CCN1C(=O)CC[C@@]12CCCN(C(=O)C1CC=CC1)CC2 ZINC000096071944 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UHZPWUCFUFPTHG-WENWWWKYSA-N 0 0 318.421 2.815 40 30 DFEBRN CC[C@@]1(C)NC(=O)N(N=Cc2ccccc2C(F)(F)F)C1=O ZINC000003528145 181030510 /nfs/dbraw/zinc/03/05/10/181030510.db2.gz ROFIOFDXAXHOPK-NACCWKTGSA-N 0 0 313.279 2.760 40 30 DFEBRN Cn1c(SCC#N)nnc1-c1ccc(Br)cc1 ZINC000005027117 181192007 /nfs/dbraw/zinc/19/20/07/181192007.db2.gz IQLJKNLZICQGNK-UHFFFAOYSA-N 0 0 309.192 2.860 40 30 DFEBRN COc1cccc(/C=N/N=C\c2cccc(OC)c2O)c1O ZINC000005181163 181213747 /nfs/dbraw/zinc/21/37/47/181213747.db2.gz AACLWARNDYMNGI-BUOZRGFLSA-N 0 0 300.314 2.568 40 30 DFEBRN NC(=S)N/N=C(\c1ccccc1)c1cc(Cl)ccc1N ZINC000005772288 181282329 /nfs/dbraw/zinc/28/23/29/181282329.db2.gz AQKPBQCYVYASJK-QGOAFFKASA-N 0 0 304.806 2.508 40 30 DFEBRN NNC(=CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000005854454 181289788 /nfs/dbraw/zinc/28/97/88/181289788.db2.gz MOLVZKURSYCJAE-UWVJOHFNSA-N 0 0 300.202 2.595 40 30 DFEBRN CC(C)(C)OC(=O)N1CC[C@@]2(c3cccc([N+](=O)[O-])c3)O[C@H]2C1 ZINC000146992678 398911302 /nfs/dbraw/zinc/91/13/02/398911302.db2.gz GKZOGRFVJHSDBV-BBRMVZONSA-N 0 0 320.345 2.830 40 30 DFEBRN CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2OC)c1C ZINC000005957858 181300999 /nfs/dbraw/zinc/30/09/99/181300999.db2.gz NFPIYLLFARYXPF-XDJHFCHBSA-N 0 0 301.346 2.775 40 30 DFEBRN CSC(=NS(=O)(=O)c1ccc(C)cc1)NCc1ccco1 ZINC000006923351 181406564 /nfs/dbraw/zinc/40/65/64/181406564.db2.gz PNSIZSQCZHXOAY-UHFFFAOYSA-N 0 0 324.427 2.786 40 30 DFEBRN N#C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1F)[C@@H]1CCOC1 ZINC000079545721 399056106 /nfs/dbraw/zinc/05/61/06/399056106.db2.gz XIZYKTFUXYDRFT-LDYMZIIASA-N 0 0 316.254 2.503 40 30 DFEBRN C[C@H](ON=C(N)Cc1ccccc1)C(=O)N(C)c1ccccc1 ZINC000079862198 399091637 /nfs/dbraw/zinc/09/16/37/399091637.db2.gz ATLHQTHSDHXPFN-AWEZNQCLSA-N 0 0 311.385 2.569 40 30 DFEBRN Cn1cc(Br)cc1C(=O)N[C@@H](C#N)c1ccsc1 ZINC000080045512 399112317 /nfs/dbraw/zinc/11/23/17/399112317.db2.gz LAGPZRRETFREIE-JTQLQIEISA-N 0 0 324.203 2.844 40 30 DFEBRN C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)C1=CCCC1)C2 ZINC000096039720 193493294 /nfs/dbraw/zinc/49/32/94/193493294.db2.gz AZJACQMXWPMDDE-AEFFLSMTSA-N 0 0 305.418 2.697 40 30 DFEBRN CC(C)[C@H](CO)N(Cc1ccccc1)C(=O)c1ccc(C#N)cn1 ZINC000195563128 399186626 /nfs/dbraw/zinc/18/66/26/399186626.db2.gz PSRDSNODHKLIGU-SFHVURJKSA-N 0 0 323.396 2.613 40 30 DFEBRN CCCc1nnc(SCC(=O)Nc2ccc(C#N)cc2)o1 ZINC000020033860 182182279 /nfs/dbraw/zinc/18/22/79/182182279.db2.gz YVUKGLWEDDCFLZ-UHFFFAOYSA-N 0 0 302.359 2.625 40 30 DFEBRN CCOc1cc(OC)c(C(=O)C=C(O)C(=O)OC)cc1Cl ZINC000100027856 193793072 /nfs/dbraw/zinc/79/30/72/193793072.db2.gz KEBFUZBUFDSOFW-WDZFZDKYSA-N 0 0 314.721 2.545 40 30 DFEBRN Oc1ccc(O)c2c1[C@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl ZINC000004428756 296313919 /nfs/dbraw/zinc/31/39/19/296313919.db2.gz UTEKTETVPDDQFA-BJPCUFFRSA-N 0 0 311.979 2.989 40 30 DFEBRN Cn1c2c(nc1C1CC1)CN(CCOc1ccc(C#N)cc1)CC2 ZINC000084310859 542507719 /nfs/dbraw/zinc/50/77/19/542507719.db2.gz WOYLKHIXFCKYJD-UHFFFAOYSA-N 0 0 322.412 2.606 40 30 DFEBRN N#Cc1cccc(C(=O)N2CCC[C@H]2c2noc(C3CC3)n2)c1 ZINC000084364062 542508470 /nfs/dbraw/zinc/50/84/70/542508470.db2.gz WENGGKCANIHJSJ-AWEZNQCLSA-N 0 0 308.341 2.796 40 30 DFEBRN O=C(ON1C(=O)CCC1=O)/C(=C/c1ccccc1)c1ccccc1 ZINC000097940128 257133085 /nfs/dbraw/zinc/13/30/85/257133085.db2.gz XYSIUAVRVKNWHF-DTQAZKPQSA-N 0 0 321.332 2.834 40 30 DFEBRN CCN(CC)c1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000409347889 257220219 /nfs/dbraw/zinc/22/02/19/257220219.db2.gz NJEHJVZFNQTVIO-DHDCSXOGSA-N 0 0 307.444 2.727 40 30 DFEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O ZINC000409128495 257222153 /nfs/dbraw/zinc/22/21/53/257222153.db2.gz FFTOIVGRTAXWDG-RVDMUPIBSA-N 0 0 322.368 2.568 40 30 DFEBRN COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])c(OC)c1C ZINC000409073401 257223694 /nfs/dbraw/zinc/22/36/94/257223694.db2.gz MSTNHPFTIAMYNJ-RQZCQDPDSA-N 0 0 316.317 2.761 40 30 DFEBRN CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC ZINC000408929754 257225246 /nfs/dbraw/zinc/22/52/46/257225246.db2.gz NNPFWCFSCYBXMR-YOXRYGNQSA-N 0 0 306.387 2.626 40 30 DFEBRN CC/N=C1\S/C(=C\c2ccc(OCC#N)cc2)C(=O)N1CC ZINC000408846314 257225900 /nfs/dbraw/zinc/22/59/00/257225900.db2.gz JJMYKDAOZPCBFZ-ZXTBRZHZSA-N 0 0 315.398 2.901 40 30 DFEBRN CSC1=N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(C)=O)=C(C)N1 ZINC000408729562 257227149 /nfs/dbraw/zinc/22/71/49/257227149.db2.gz CKERRKRENFTWOF-CYBMUJFWSA-N 0 0 305.359 2.821 40 30 DFEBRN CCCCCCCNC(=O)C(=O)NCc1ccc(CC)cc1 ZINC000408707842 257227910 /nfs/dbraw/zinc/22/79/10/257227910.db2.gz RHZDENGOZDOHTO-UHFFFAOYSA-N 0 0 304.434 2.952 40 30 DFEBRN C=CCOc1ccc(NC(=O)C(=O)NCCc2ccccc2)cc1 ZINC000408707407 257228719 /nfs/dbraw/zinc/22/87/19/257228719.db2.gz AHYBQHUAVQLALG-UHFFFAOYSA-N 0 0 324.380 2.549 40 30 DFEBRN Cc1ccc(S(=O)(=O)N/N=C/CCc2ccccc2)cc1 ZINC000013953338 257231671 /nfs/dbraw/zinc/23/16/71/257231671.db2.gz QGXSKASPCGITHZ-GHRIWEEISA-N 0 0 302.399 2.892 40 30 DFEBRN N#Cc1ccc(F)c(CS(=O)(=O)NCC2(C3CC3)CCC2)c1 ZINC000165343310 145229706 /nfs/dbraw/zinc/22/97/06/145229706.db2.gz GJJSKIHCXRAYOC-UHFFFAOYSA-N 0 0 322.405 2.697 40 30 DFEBRN COc1ccccc1/C=C1\C(=O)ON=C1c1ccccc1[N+](=O)[O-] ZINC000000032217 425530455 /nfs/dbraw/zinc/53/04/55/425530455.db2.gz YPXNHXBZTHCXMV-RAXLEYEMSA-N 0 0 324.292 2.948 40 30 DFEBRN N#Cc1c(SCC(N)=O)nc2c(c1-c1ccco1)CCCC2 ZINC000000042691 425532181 /nfs/dbraw/zinc/53/21/81/425532181.db2.gz CBTNBMFYSGDGRR-UHFFFAOYSA-N 0 0 313.382 2.669 40 30 DFEBRN CCOc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 ZINC000000808115 425572647 /nfs/dbraw/zinc/57/26/47/425572647.db2.gz QGNVQBGHWIMPEN-CQSZACIVSA-N 0 0 313.309 2.544 40 30 DFEBRN CCOc1cccc(/C=N\n2c(C)nc3ccccc3c2=O)c1O ZINC000001573819 425582496 /nfs/dbraw/zinc/58/24/96/425582496.db2.gz WVRGGFGFOACINC-ODLFYWEKSA-N 0 0 323.352 2.691 40 30 DFEBRN CC(C)CNC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000001598702 425583524 /nfs/dbraw/zinc/58/35/24/425583524.db2.gz JYKFFIAHJUWMSS-BKXBXYNISA-N 0 0 306.391 2.714 40 30 DFEBRN Oc1ccccc1/C=N/NC(=S)N[C@@H]1CCc2ccccc21 ZINC000001709415 425584341 /nfs/dbraw/zinc/58/43/41/425584341.db2.gz IRDJTJSJVKIYOP-CLXYIWAZSA-N 0 0 311.410 2.878 40 30 DFEBRN N=C(NN=Cc1ccccc1Br)c1ccccn1 ZINC000006567747 425627317 /nfs/dbraw/zinc/62/73/17/425627317.db2.gz INAFSABRTRBJQC-RQZCQDPDSA-N 0 0 303.163 2.584 40 30 DFEBRN COc1cc([C@H](C#N)NC(=O)OC(C)(C)C)cc(OC)c1OC ZINC000006745107 425629314 /nfs/dbraw/zinc/62/93/14/425629314.db2.gz ZKRLJVLPKIWXMY-NSHDSACASA-N 0 0 322.361 2.802 40 30 DFEBRN CN(CC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1)Cc1ccccc1 ZINC000016757465 425786244 /nfs/dbraw/zinc/78/62/44/425786244.db2.gz ZCEOQXMMQAWZOS-OAHLLOKOSA-N 0 0 318.380 2.871 40 30 DFEBRN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccc1F ZINC000020637829 425795283 /nfs/dbraw/zinc/79/52/83/425795283.db2.gz HRQPGNXTGGIGKW-ABAIWWIYSA-N 0 0 306.300 2.857 40 30 DFEBRN CCN(CC)c1ccc(C=NNc2cn[nH]c(=O)c2Cl)cc1 ZINC000013027625 425747116 /nfs/dbraw/zinc/74/71/16/425747116.db2.gz RYIYTDPSDCTCBJ-RQZCQDPDSA-N 0 0 319.796 2.716 40 30 DFEBRN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O ZINC000013513686 425755028 /nfs/dbraw/zinc/75/50/28/425755028.db2.gz ZHOLUHXKCIXGSR-KCZNZURUSA-N 0 0 300.398 2.834 40 30 DFEBRN C=CCN1C(=O)/C(=C/c2ccc(OC(C)=O)cc2)SC1=S ZINC000033316846 425841870 /nfs/dbraw/zinc/84/18/70/425841870.db2.gz SRQOQCOZDMZTJJ-LCYFTJDESA-N 0 0 319.407 2.999 40 30 DFEBRN C/N=C1/S/C(=C/c2cn(CC#N)c3ccccc23)C(=O)N1C ZINC000103600283 425952857 /nfs/dbraw/zinc/95/28/57/425952857.db2.gz LZIYTPGTXKIZPG-QNVRJZFTSA-N 0 0 310.382 2.697 40 30 DFEBRN CC(=O)Nc1ccc(C(N=Nc2ccccc2)=NNC(=N)N)cc1 ZINC000104094974 425958682 /nfs/dbraw/zinc/95/86/82/425958682.db2.gz YPUCEUOBFCONLR-WSCIHEKCSA-N 0 0 323.360 2.574 40 30 DFEBRN CCOc1cc([C@@H]2NC(=S)N(C)C(C)=C2C(C)=O)ccc1O ZINC000076253330 426105789 /nfs/dbraw/zinc/10/57/89/426105789.db2.gz IDBALCOGAVJCCB-HNNXBMFYSA-N 0 0 320.414 2.515 40 30 DFEBRN CN(CCO)C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1 ZINC000078801295 426186432 /nfs/dbraw/zinc/18/64/32/426186432.db2.gz DNZHXMWOQDCLNI-UHFFFAOYSA-N 0 0 311.341 2.807 40 30 DFEBRN N#Cc1cccc(Cl)c1N1CCN(Cc2ccccn2)CC1 ZINC000084610044 426242107 /nfs/dbraw/zinc/24/21/07/426242107.db2.gz RYFAULUFKYMWJX-UHFFFAOYSA-N 0 0 312.804 2.929 40 30 DFEBRN C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1[C@H](O)[C@H]2F ZINC000118930623 426250054 /nfs/dbraw/zinc/25/00/54/426250054.db2.gz SWCGYQXTFNYYSV-XCBYOTJYSA-N 0 0 320.404 2.574 40 30 DFEBRN C=CCN1CCN(C(=O)Cc2ccsc2)Cc2cccnc21 ZINC000096198889 426406220 /nfs/dbraw/zinc/40/62/20/426406220.db2.gz IXVYFXMPRMFEPF-UHFFFAOYSA-N 0 0 313.426 2.720 40 30 DFEBRN CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(Cl)cc1Cl ZINC000096524537 426439072 /nfs/dbraw/zinc/43/90/72/426439072.db2.gz SZBGHIBMNURVSR-GWLWYURSSA-N 0 0 310.202 2.995 40 30 DFEBRN COc1cc2c(cc1OC)C(=NNc1ccccc1C)C(=O)N2 ZINC000223736663 426589658 /nfs/dbraw/zinc/58/96/58/426589658.db2.gz CNZFVQYNBZFFAL-UHFFFAOYSA-N 0 0 311.341 2.781 40 30 DFEBRN C=CCNC(=O)CCc1ncc(-c2ccc(OC)cc2OC)o1 ZINC000224864975 426594898 /nfs/dbraw/zinc/59/48/98/426594898.db2.gz GKSUHAAOQPSTJY-UHFFFAOYSA-N 0 0 316.357 2.594 40 30 DFEBRN C=CCOc1c(I)cc(OC)cc1C#N ZINC000225288917 426597249 /nfs/dbraw/zinc/59/72/49/426597249.db2.gz ZZOQERDHKJBWHE-UHFFFAOYSA-N 0 0 315.110 2.736 40 30 DFEBRN O=C[C@@H]1[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000225668765 426607685 /nfs/dbraw/zinc/60/76/85/426607685.db2.gz STXLHHSOJAUSAI-OWCLPIDISA-N 0 0 304.342 2.581 40 30 DFEBRN CC[C@H](C)n1nc(OCc2cccc(OC)c2)c(C#N)c1N ZINC000225833980 426613437 /nfs/dbraw/zinc/61/34/37/426613437.db2.gz IRGQTSCAIYTLCI-NSHDSACASA-N 0 0 300.362 2.896 40 30 DFEBRN COc1ccc(COc2nn(C(C)(C)C)c(N)c2C#N)cc1 ZINC000225835685 426614467 /nfs/dbraw/zinc/61/44/67/426614467.db2.gz BVKAHUQSNKFKRP-UHFFFAOYSA-N 0 0 300.362 2.680 40 30 DFEBRN Cn1ccnc1Cn1c(C#N)cc(N)c1Sc1ccccc1 ZINC000225887818 426616722 /nfs/dbraw/zinc/61/67/22/426616722.db2.gz WHKQDJOMTWOBRX-UHFFFAOYSA-N 0 0 309.398 2.875 40 30 DFEBRN NC(=O)Cn1cc(/C=N\c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000409386629 428674981 /nfs/dbraw/zinc/67/49/81/428674981.db2.gz VYONDARCDWDGAG-OCKHKDLRSA-N 0 0 322.324 2.785 40 30 DFEBRN COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1[N+](=O)[O-] ZINC000408980233 428675524 /nfs/dbraw/zinc/67/55/24/428675524.db2.gz PZCIUYPXIBIVTB-UHFFFAOYSA-N 0 0 324.340 2.998 40 30 DFEBRN N#Cc1cc([N+](=O)[O-])cc(Cl)c1I ZINC000575447521 430084205 /nfs/dbraw/zinc/08/42/05/430084205.db2.gz OVYWJVFAMVISPT-UHFFFAOYSA-N 0 0 308.462 2.724 40 30 DFEBRN O/N=C1\Cc2ccccc2[C@H]1N1CCN(c2ccccc2)CC1 ZINC000006402906 279717372 /nfs/dbraw/zinc/71/73/72/279717372.db2.gz ZPTRUTUJVLOFSU-LFVOPCPISA-N 0 0 307.397 2.936 40 30 DFEBRN CC1=C(C#N)C(=O)N(C)C(=O)C1=NNc1ccccc1[N+](=O)[O-] ZINC000016249053 280200746 /nfs/dbraw/zinc/20/07/46/280200746.db2.gz RABUCGAWPAORHS-WUKNDPDISA-N 0 0 313.273 2.595 40 30 DFEBRN Cc1ccc(-c2c(C#N)c(=S)[nH]cc2S(C)(=O)=O)cc1 ZINC000095097899 301466257 /nfs/dbraw/zinc/46/62/57/301466257.db2.gz PWIDBIIUULIHFP-UHFFFAOYSA-N 0 0 304.396 2.621 40 30 DFEBRN CCO/N=C/c1ccc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1 ZINC000032869073 520391675 /nfs/dbraw/zinc/39/16/75/520391675.db2.gz PRGYKUNVFDQPAF-LFIBNONCSA-N 0 0 322.386 2.567 40 30 DFEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000031658623 523459236 /nfs/dbraw/zinc/45/92/36/523459236.db2.gz ZWNHWIIWCRFOOW-DHDCSXOGSA-N 0 0 316.273 2.958 40 30 DFEBRN CCCNc1ccc(C#N)cc1NC(=O)c1n[nH]c2c1CCC2 ZINC000078997175 185143165 /nfs/dbraw/zinc/14/31/65/185143165.db2.gz MSWDSKUPBCIYRL-UHFFFAOYSA-N 0 0 309.373 2.844 40 30 DFEBRN C=CCCS(=O)(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1 ZINC000079108389 185158800 /nfs/dbraw/zinc/15/88/00/185158800.db2.gz UJAJUWIUEBRBCU-GFCCVEGCSA-N 0 0 322.430 2.592 40 30 DFEBRN N#C[C@H]1CN(C(=O)c2ccsc2)CCN1Cc1ccccc1 ZINC000079310013 185164290 /nfs/dbraw/zinc/16/42/90/185164290.db2.gz WFSLKUOQPLJMHQ-INIZCTEOSA-N 0 0 311.410 2.598 40 30 DFEBRN COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1cccc(F)c1 ZINC000225877669 201758774 /nfs/dbraw/zinc/75/87/74/201758774.db2.gz SQUWOUOGZRLILZ-NSHDSACASA-N 0 0 303.337 2.543 40 30 DFEBRN C=CCn1cc(/C=C2/NC(=O)N(CC=C)C2=O)c2ccccc21 ZINC000039556513 398560160 /nfs/dbraw/zinc/56/01/60/398560160.db2.gz 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