smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C(N=Nc1cc(C)cc(C)c1)=C(C)NNC(N)=S ZINC000018210771 201995508 /nfs/dbraw/zinc/99/55/08/201995508.db2.gz MZLHVIYYASRXEN-NJKWAXQJSA-N 0 0 335.433 1.844 40 30 EDEBRN COc1cccc2c(C)nc(NC3=NCN(CCS)CN3)nc12 ZINC000020634375 202051091 /nfs/dbraw/zinc/05/10/91/202051091.db2.gz GJGFVHRXVVUETN-UHFFFAOYSA-N 0 0 332.433 1.465 40 30 EDEBRN Cn1c2nc(N)c(C#N)c(/C=C/c3ccccc3)c2c(=O)n(C)c1=O ZINC000020636238 202051635 /nfs/dbraw/zinc/05/16/35/202051635.db2.gz OJEGNMNRGPJGOL-CMDGGOBGSA-N 0 0 333.351 1.256 40 30 EDEBRN N#Cc1ccc(-c2cccs2)nc1SCC1=C[C@H](O)N[C@H](O)N1 ZINC000103769515 237052103 /nfs/dbraw/zinc/05/21/03/237052103.db2.gz CSLANQRPNKNDPC-DZGCQCFKSA-N 0 0 346.437 1.445 40 30 EDEBRN CCOC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)CC ZINC000218142550 241301668 /nfs/dbraw/zinc/30/16/68/241301668.db2.gz LVNJWAGQZVLMSW-HRCADAONSA-N 0 0 337.397 1.862 40 30 EDEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2cccc(Cl)c2)[C@@H]1S(C)(=O)=O ZINC000218317521 241314716 /nfs/dbraw/zinc/31/47/16/241314716.db2.gz NQNGGLDTCWWQET-OBJOEFQTSA-N 0 0 327.789 1.923 40 30 EDEBRN CN1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101318993 204004100 /nfs/dbraw/zinc/00/41/00/204004100.db2.gz BFQFEVDGYKBYDD-PPIUEQTRSA-N 0 0 330.475 1.684 40 30 EDEBRN C#CCN1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(C)ccc1O2 ZINC000019219531 212005761 /nfs/dbraw/zinc/00/57/61/212005761.db2.gz ICKJIWNUBPUTNC-UHFFFAOYSA-N 0 0 348.468 1.617 40 30 EDEBRN Cn1c2ccc(CN=Nc3ncccc3[N+](=O)[O-])cc2n(C)c1=O ZINC000409074782 250309338 /nfs/dbraw/zinc/30/93/38/250309338.db2.gz RMUHRWHADQKXRP-RQZCQDPDSA-N 0 0 326.316 1.626 40 30 EDEBRN CCOC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc2c(c1)OCO2 ZINC000006206002 440984855 /nfs/dbraw/zinc/98/48/55/440984855.db2.gz ZQVHUVCISRGKDH-AWEZNQCLSA-N 0 0 328.328 1.323 40 30 EDEBRN CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100623039 441152426 /nfs/dbraw/zinc/15/24/26/441152426.db2.gz ULDAPNVYSDTSFM-BIVLZKPYSA-N 0 0 334.453 1.334 40 30 EDEBRN N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3cnccn3)no2)c1 ZINC000015674024 441207760 /nfs/dbraw/zinc/20/77/60/441207760.db2.gz YYEFNSXCNHUAGG-ZBFHGGJFSA-N 0 0 348.366 1.706 40 30 biogenic,in-vitro EDEBRN C/N=C1\S/C(=C\c2cn(CC(N)=O)c3ccccc23)C(=O)N1C ZINC000108938958 441482311 /nfs/dbraw/zinc/48/23/11/441482311.db2.gz MGQKNQKGXWICCI-SZKIAANUSA-N 0 0 328.397 1.659 40 30 EDEBRN COC(=O)C1=C(C(C)=O)[C@@H](c2cccc([N+](=O)[O-])c2)N2NN=NC2=N1 ZINC000035147373 441603078 /nfs/dbraw/zinc/60/30/78/441603078.db2.gz JAJWQXARSTZMMZ-GFCCVEGCSA-N 0 0 344.287 1.209 40 30 EDEBRN C=CCOC[C@@H]1CN(C(=O)Cc2ccccn2)Cc2nnn(CC)c21 ZINC000096045543 441993900 /nfs/dbraw/zinc/99/39/00/441993900.db2.gz NCXLURDHPUVFIT-AWEZNQCLSA-N 0 0 341.415 1.564 40 30 EDEBRN C=CCn1c(=O)ccc2c1CC[C@H](NC(=O)c1ccncc1F)C2 ZINC000096189710 442068445 /nfs/dbraw/zinc/06/84/45/442068445.db2.gz NYAQKQVGGWEQTD-ZDUSSCGKSA-N 0 0 327.359 1.856 40 30 EDEBRN CCO[C@@H]1C[C@H](NC(=O)N(C)[C@@H]2CCN(C)C2=O)C12CCOCC2 ZINC000329577786 444634669 /nfs/dbraw/zinc/63/46/69/444634669.db2.gz WDTMBBIQUACXPD-HZSPNIEDSA-N 0 0 339.436 1.037 40 30 EDEBRN N#Cc1cccc(C(=O)N2C[C@H]3OC[C@@H](CN4CCCC4=O)[C@H]3C2)c1 ZINC000575403930 449091276 /nfs/dbraw/zinc/09/12/76/449091276.db2.gz IZYCRXRCPUUQJN-BRWVUGGUSA-N 0 0 339.395 1.268 40 30 EDEBRN COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 ZINC000218092975 536948123 /nfs/dbraw/zinc/94/81/23/536948123.db2.gz XAPSJRRTJPGKAC-GVDBMIGSSA-N 0 0 328.393 1.856 40 30 EDEBRN C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(OCC)c(C)c1 ZINC000039986156 213249433 /nfs/dbraw/zinc/24/94/33/213249433.db2.gz HEFRXQHLLYNVEV-UHFFFAOYSA-N 0 0 340.445 1.707 40 30 EDEBRN NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccs1 ZINC000059488752 236918206 /nfs/dbraw/zinc/91/82/06/236918206.db2.gz KQRLAFYPFCAGCD-NTUHNPAUSA-N 0 0 326.359 1.750 40 30 EDEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)CC ZINC000218079706 241295338 /nfs/dbraw/zinc/29/53/38/241295338.db2.gz CWEFJLVIPPLUMO-YCPHGPKFSA-N 0 0 337.397 1.669 40 30 EDEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)CC ZINC000218356664 241314736 /nfs/dbraw/zinc/31/47/36/241314736.db2.gz JMMWVSUJJWNVMQ-YDHLFZDLSA-N 0 0 325.361 1.799 40 30 EDEBRN N#Cc1cc(CN2C[C@H](C(=O)NC3CCC3)[C@H]3OCC[C@H]32)ccc1F ZINC000108526699 204265327 /nfs/dbraw/zinc/26/53/27/204265327.db2.gz UMQTZOYIQVHWAT-CGTJXYLNSA-N 0 0 343.402 1.955 40 30 EDEBRN C=COCCCCNC1=CC(=O)C(NCCCCOC=C)=CC1=O ZINC000100567930 206248853 /nfs/dbraw/zinc/24/88/53/206248853.db2.gz MXVUGCQLUUGMIL-UHFFFAOYSA-N 0 0 334.416 1.966 40 30 EDEBRN C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2C)C(=O)NC1=S ZINC000408548266 250305283 /nfs/dbraw/zinc/30/52/83/250305283.db2.gz FJIUGACKIHOGIY-WQLSENKSSA-N 0 0 346.408 1.825 40 30 EDEBRN C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1ccco1)C2 ZINC000096229633 218706677 /nfs/dbraw/zinc/70/66/77/218706677.db2.gz VQTQTQJAPZJMMB-GOSISDBHSA-N 0 0 331.416 1.603 40 30 EDEBRN C[C@@H]1CC(=O)C2=C(CC[C@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@@]23O)C1 ZINC000031164729 278436534 /nfs/dbraw/zinc/43/65/34/278436534.db2.gz UTAIBCIOWTVUDJ-SUPOCEJMSA-N 0 0 344.363 1.174 40 30 biogenic,in-vitro EDEBRN CC1=C[C@@]2(C#N)C3(NC(=N)[C@]2(C#N)[C@@H](c2ccccc2)N1)OCCO3 ZINC000006576948 281690730 /nfs/dbraw/zinc/69/07/30/281690730.db2.gz LAOBLBUPVWWWQV-PVAVHDDUSA-N 0 0 335.367 1.326 40 30 EDEBRN CN(C)/C=C(\C(=O)C(F)(F)F)c1nnnn1-c1ccc(F)cc1 ZINC000005197545 440942328 /nfs/dbraw/zinc/94/23/28/440942328.db2.gz BYDUZBZDQCXLQL-JXMROGBWSA-N 0 0 329.257 1.835 40 30 EDEBRN CCOC(=O)C=C(C)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016969763 441233984 /nfs/dbraw/zinc/23/39/84/441233984.db2.gz NIQAWKHONFLUIG-UKTHLTGXSA-N 0 0 329.334 1.202 40 30 EDEBRN N#Cc1cccc(CN2CC[C@@]3(CC(C(=O)NCC4CC4)=NO3)C2)c1 ZINC000096225479 442093792 /nfs/dbraw/zinc/09/37/92/442093792.db2.gz NZUWLMJEGBAFOZ-LJQANCHMSA-N 0 0 338.411 1.805 40 30 EDEBRN N#Cc1ccc(N2C[C@@]3(CCN(C(=O)c4cnccn4)C3)CC2=O)cc1 ZINC000096238851 442098699 /nfs/dbraw/zinc/09/86/99/442098699.db2.gz CGFVMWUJSJJHFB-IBGZPJMESA-N 0 0 347.378 1.617 40 30 EDEBRN CNC(=S)N(C)N=C1C(=O)Nc2ccc(Br)cc21 ZINC000408726441 447679186 /nfs/dbraw/zinc/67/91/86/447679186.db2.gz BNHJSCRWAMIFAK-UHFFFAOYSA-N 0 0 327.207 1.541 40 30 EDEBRN NC(=N[N+](=O)[O-])NN=Cc1ccccc1OC(=O)c1ccccc1 ZINC000408718162 447679233 /nfs/dbraw/zinc/67/92/33/447679233.db2.gz NLEZIWFRHVZKGN-YVLHZVERSA-N 0 0 327.300 1.545 40 30 EDEBRN COc1cccc(CN=Nc2cc(N3CCOCC3)nc(C)n2)c1O ZINC000005003247 525772988 /nfs/dbraw/zinc/77/29/88/525772988.db2.gz VYWLSQZZPXSDBM-WOJGMQOQSA-N 0 0 343.387 1.782 40 30 EDEBRN CCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@H]1O ZINC000248259052 574420860 /nfs/dbraw/zinc/42/08/60/574420860.db2.gz LWZFANDGMFTDAV-ONIAQPFYSA-N 0 0 346.464 1.932 40 30 endogenous,in-man EDEBRN O=S(=O)(N=C1NCN(C2CCCCC2)CN1)c1ccc(F)cc1 ZINC000022607954 202088502 /nfs/dbraw/zinc/08/85/02/202088502.db2.gz YSRCTWUTJKCGGR-UHFFFAOYSA-N 0 0 340.424 1.613 40 30 EDEBRN O=S(=O)(CCCF)OCCCCOS(=O)(=O)CCCF ZINC000104053174 204095243 /nfs/dbraw/zinc/09/52/43/204095243.db2.gz BTSRVFIAZRDWMS-UHFFFAOYSA-N 0 0 338.394 1.179 40 30 EDEBRN CCOC(=O)C(N=Nc1ccccc1OC)=C(C)NNC(N)=S ZINC000104125083 204097412 /nfs/dbraw/zinc/09/74/12/204097412.db2.gz ISGQSKKETVMDNQ-PXOAPQIOSA-N 0 0 337.405 1.235 40 30 EDEBRN COCCC(=O)N1Cc2cccn2C[C@H](Oc2ccc(C#N)cn2)C1 ZINC000247849561 284846813 /nfs/dbraw/zinc/84/68/13/284846813.db2.gz OCWPKMBQMZBXJF-INIZCTEOSA-N 0 0 340.383 1.581 40 30 EDEBRN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1 ZINC000008300605 264243684 /nfs/dbraw/zinc/24/36/84/264243684.db2.gz YSRCEFDPRAXWRC-HRCADAONSA-N 0 0 329.425 1.180 40 30 biogenic,in-vitro EDEBRN C=CCn1c(SC/C=C(\C)Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000004957416 440932173 /nfs/dbraw/zinc/93/21/73/440932173.db2.gz ZUJBCLRDXXFKQG-RMKNXTFCSA-N 0 0 340.836 1.854 40 30 EDEBRN COc1cccc(C2=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C2)c1 ZINC000005008175 440933175 /nfs/dbraw/zinc/93/31/75/440933175.db2.gz XVABONVFEFJGLI-CYBMUJFWSA-N 0 0 327.262 1.796 40 30 EDEBRN CC(C)(C)OC(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)C(C)(C)C ZINC000059995413 441231674 /nfs/dbraw/zinc/23/16/74/441231674.db2.gz ZALINFGMLVHSNA-LLVKDONJSA-N 0 0 328.365 1.533 40 30 EDEBRN Cn1cnnc1Sc1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-] ZINC000059488527 441228893 /nfs/dbraw/zinc/22/88/93/441228893.db2.gz VEEZRUAVEYLHQO-FZSIALSZSA-N 0 0 330.333 1.348 40 30 EDEBRN COc1ccc(S(=O)(=O)N=C2NCN(C3CCCC3)CN2)cc1 ZINC000040387096 441621629 /nfs/dbraw/zinc/62/16/29/441621629.db2.gz VBEGRNZNXAKTBG-UHFFFAOYSA-N 0 0 338.433 1.092 40 30 EDEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000242538665 443210995 /nfs/dbraw/zinc/21/09/95/443210995.db2.gz JAZXNKZQBHGWAS-XJKCOSOUSA-N 0 0 339.413 1.659 40 30 EDEBRN CCNC(=S)N/N=C/c1ccc(O)c(I)c1 ZINC000409373410 447683423 /nfs/dbraw/zinc/68/34/23/447683423.db2.gz RTGBOWFRTMSFSI-AWNIVKPZSA-N 0 0 349.197 1.815 40 30 EDEBRN COc1ccc(-c2ccc(C=NNC(N)=N[N+](=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000033685484 212958977 /nfs/dbraw/zinc/95/89/77/212958977.db2.gz XNLZHAIQQMPLNI-CHHVJCJISA-N 0 0 348.275 1.293 40 30 EDEBRN C=CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(OC)ccc1C ZINC000022229586 212284006 /nfs/dbraw/zinc/28/40/06/212284006.db2.gz BPJYURPRAFZXHB-CQSZACIVSA-N 0 0 338.429 1.459 40 30 EDEBRN C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000408552688 250304465 /nfs/dbraw/zinc/30/44/65/250304465.db2.gz MYWICXPSWNMQGQ-VIFPVBQESA-N 0 0 332.809 1.318 40 30 EDEBRN CO[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccc(C#N)c4)n3)CO[C@H]12 ZINC000012604559 207184162 /nfs/dbraw/zinc/18/41/62/207184162.db2.gz LXDCGXTXMSOOCV-YLFCFFPRSA-N 0 0 338.367 1.608 40 30 biogenic,in-vitro EDEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCC(N)=O)SC1=S ZINC000409346562 257872542 /nfs/dbraw/zinc/87/25/42/257872542.db2.gz NVCQVWJFLJJVCS-WQLSENKSSA-N 0 0 334.422 1.938 40 30 EDEBRN COc1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000100937490 295155156 /nfs/dbraw/zinc/15/51/56/295155156.db2.gz YYDKCTVTWITPBU-GNSSOAERSA-N 0 0 340.426 1.317 40 30 EDEBRN S=C(NCCCN1CCOCC1)N/N=C1\CCCc2ccccc21 ZINC000102976569 441173584 /nfs/dbraw/zinc/17/35/84/441173584.db2.gz ATHQPZJQUIFJKE-LVZFUZTISA-N 0 0 346.500 1.913 40 30 EDEBRN CCOC([O-])=C([N+]#N)C(=O)Nc1nn2nnnc2c2ccccc21 ZINC000136565807 441705434 /nfs/dbraw/zinc/70/54/34/441705434.db2.gz IKTYXYNGZPQINM-UHFFFAOYSA-O 0 0 327.284 1.228 40 30 EDEBRN N#Cc1cccc(C(=O)N2CCc3ncc(Cn4cccn4)n3CC2)c1 ZINC000096196962 442070882 /nfs/dbraw/zinc/07/08/82/442070882.db2.gz QTRQERBNCCCPBZ-UHFFFAOYSA-N 0 0 346.394 1.698 40 30 EDEBRN C[C@@H](Cc1ccncc1)NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O ZINC000329344078 444542713 /nfs/dbraw/zinc/54/27/13/444542713.db2.gz BNSJSTUEEFFDRA-LBPRGKRZSA-N 0 0 345.403 1.147 40 30 EDEBRN C#CCOc1ccc(Br)cc1[C@@H]1CC(=O)N=C2N=CNN21 ZINC000409376387 447683221 /nfs/dbraw/zinc/68/32/21/447683221.db2.gz AJQZFYZZMIMXIX-NSHDSACASA-N 0 0 347.172 1.637 40 30 EDEBRN CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1 ZINC000575424968 447859446 /nfs/dbraw/zinc/85/94/46/447859446.db2.gz WJEDBDHWRXGRSM-LBPRGKRZSA-N 0 0 330.431 1.260 40 30 EDEBRN C[C@H](O)C(=O)[C@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000005734778 525843938 /nfs/dbraw/zinc/84/39/38/525843938.db2.gz LUUVKBNRGZNGPZ-XTFGQQSCSA-N 0 0 342.399 1.655 40 30 EDEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNC(N)=N[N+](=O)[O-])o1 ZINC000408718225 257891232 /nfs/dbraw/zinc/89/12/32/257891232.db2.gz CQZJHTPNQBCCFR-CHHVJCJISA-N 0 0 348.275 1.503 40 30 EDEBRN CCN1c2ccc(Br)cc2/C(=N\NC(N)=S)C1=O ZINC000100192660 276254404 /nfs/dbraw/zinc/25/44/04/276254404.db2.gz FOMZLUMEPOUPES-NTEUORMPSA-N 0 0 327.207 1.353 40 30 EDEBRN CC(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(=O)CC(C)C)[C@H]1C(C)C ZINC000035457746 278220437 /nfs/dbraw/zinc/22/04/37/278220437.db2.gz IVEJMWCGEFICJC-KMFMINBZSA-N 0 0 326.389 1.650 40 30 biogenic,in-vitro EDEBRN COc1ccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000001768785 440851846 /nfs/dbraw/zinc/85/18/46/440851846.db2.gz NZKDTENZNUIZTQ-GZTJUZNOSA-N 0 0 347.396 1.966 40 30 EDEBRN 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/nfs/dbraw/zinc/11/90/37/210119037.db2.gz KHSCYOFDKADJDJ-IAFLNBNSSA-N 0 0 346.379 1.058 40 30 in-man EDEBRN N#Cc1ccc(-c2cccs2)nc1SCC1=C[C@@H](O)N[C@@H](O)N1 ZINC000103769527 237050855 /nfs/dbraw/zinc/05/08/55/237050855.db2.gz CSLANQRPNKNDPC-HIFRSBDPSA-N 0 0 346.437 1.445 40 30 EDEBRN CNC(=S)N/N=C\c1ccc(OCC(=O)OC(C)C)c(OC)c1 ZINC000408600284 250306746 /nfs/dbraw/zinc/30/67/46/250306746.db2.gz BCCUPEWOZRWRIM-IUXPMGMMSA-N 0 0 339.417 1.453 40 30 EDEBRN C#CCNC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000005008281 210360133 /nfs/dbraw/zinc/36/01/33/210360133.db2.gz OLEKSXSWQMJOAR-CQSZACIVSA-N 0 0 335.429 1.081 40 30 EDEBRN CNC(=S)N/N=C(/C)CCc1c(C)nn(C(=S)NC)c1C ZINC000004914328 210320408 /nfs/dbraw/zinc/32/04/08/210320408.db2.gz LYCCMTWJCKDHQL-PXNMLYILSA-N 0 0 326.495 1.255 40 30 EDEBRN COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(NC(C)=O)cc3)[C@]21C#N ZINC000055220680 292127658 /nfs/dbraw/zinc/12/76/58/292127658.db2.gz NOCPUCJCHLNQBH-NUEKZKHPSA-N 0 0 339.355 1.080 40 30 EDEBRN CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(OC)cc3)[C@]21C#N ZINC000019857690 286009323 /nfs/dbraw/zinc/00/93/23/286009323.db2.gz UFUMKBVNIAIPLX-DJIMGWMZSA-N 0 0 340.383 1.910 40 30 EDEBRN C[C@H]1CCCC[C@H]1N1CNC(=NS(=O)(=O)c2ccccc2)NC1 ZINC000022607930 278337535 /nfs/dbraw/zinc/33/75/35/278337535.db2.gz NCFDJMXCMFTTMT-DZGCQCFKSA-N 0 0 336.461 1.720 40 30 EDEBRN CCN1c2ccccc2/C(=N\NS(=O)(=O)c2ccccc2)C1=O ZINC000109075579 441487597 /nfs/dbraw/zinc/48/75/97/441487597.db2.gz ACBXEXXKZBIOIJ-BMRADRMJSA-N 0 0 329.381 1.736 40 30 EDEBRN COc1ccccc1NC(=O)C(=C[C@@H]1CC(=O)NC1=S)C(C)=O ZINC000033493153 441595206 /nfs/dbraw/zinc/59/52/06/441595206.db2.gz SICCQPPYVHNOEK-UEUZTHOGSA-N 0 0 332.381 1.613 40 30 EDEBRN NC(=O)Cn1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc21 ZINC000033714328 441597444 /nfs/dbraw/zinc/59/74/44/441597444.db2.gz OIWPPKNJHACENT-FBCYGCLPSA-N 0 0 338.327 1.876 40 30 EDEBRN CN(C)C(=O)N[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21 ZINC000096186843 442062812 /nfs/dbraw/zinc/06/28/12/442062812.db2.gz PINBCEUIFJAZSK-GVDBMIGSSA-N 0 0 328.416 1.561 40 30 EDEBRN CCNC(=S)N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000409373419 447683073 /nfs/dbraw/zinc/68/30/73/447683073.db2.gz RYXDTFCEGWYOOZ-MHWRWJLKSA-N 0 0 337.405 1.249 40 30 EDEBRN C[C@H]1C[C@@H]1C(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 ZINC000575404626 449092485 /nfs/dbraw/zinc/09/24/85/449092485.db2.gz OJXOCSGGTKFOFX-SRQBIAJPSA-N 0 0 341.411 1.852 40 30 EDEBRN CN1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101319022 219121124 /nfs/dbraw/zinc/12/11/24/219121124.db2.gz GDLRQEQKMWKSLJ-NZQCTYEBSA-N 0 0 342.417 1.095 40 30 EDEBRN CN1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101319025 219121595 /nfs/dbraw/zinc/12/15/95/219121595.db2.gz HRDPHEXGKWOWPS-MMEFHMBZSA-N 0 0 338.454 1.346 40 30 EDEBRN C[C@@H]1CC(=O)C2=C(CC[C@@]3(O)[C@@H](O)c4c(O)cccc4C(=O)[C@@]23O)C1 ZINC000031164721 296264856 /nfs/dbraw/zinc/26/48/56/296264856.db2.gz UTAIBCIOWTVUDJ-TYRHLMEOSA-N 0 0 344.363 1.174 40 30 biogenic,in-vitro EDEBRN COc1ccccc1N1/C(=N\C(C)=O)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101307103 295367748 /nfs/dbraw/zinc/36/77/48/295367748.db2.gz DLXKFWXQEHCVPV-GMDGFYHASA-N 0 0 340.426 1.317 40 30 EDEBRN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 ZINC000101318240 441155135 /nfs/dbraw/zinc/15/51/35/441155135.db2.gz MHRLZZDVWWBLTM-LPPHJRPXSA-N 0 0 338.454 1.925 40 30 EDEBRN SCCN1Cn2c3ccccc3nc2N(CCN2CCOCC2)C1 ZINC000013637775 441163018 /nfs/dbraw/zinc/16/30/18/441163018.db2.gz VGVUFFKLVAAKIU-UHFFFAOYSA-N 0 0 347.488 1.335 40 30 EDEBRN CCOC(=O)C(N=Nc1cccc(C)c1C)=C(C)NNC(N)=S ZINC000016951936 441233662 /nfs/dbraw/zinc/23/36/62/441233662.db2.gz WJIWZDIOYVTVIV-IIIPZEARSA-N 0 0 335.433 1.844 40 30 EDEBRN C=CC[N@@H+]1C[C@@H]2CN(Cc3cccnc3OC)CCC[C@]2(C(=O)[O-])C1 ZINC000096064228 442011576 /nfs/dbraw/zinc/01/15/76/442011576.db2.gz MSUIMQOHCYPGBL-LPHOPBHVSA-N 0 0 345.443 1.875 40 30 EDEBRN C#CCN(C)C(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F ZINC000225402276 443101142 /nfs/dbraw/zinc/10/11/42/443101142.db2.gz DDNJMMVESGHSML-JKSUJKDBSA-N 0 0 331.391 1.169 40 30 biogenic,in-vitro EDEBRN C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21 ZINC000257053067 443115984 /nfs/dbraw/zinc/11/59/84/443115984.db2.gz KHSCYOFDKADJDJ-WBAHDQRJSA-N 0 0 346.379 1.058 40 30 endogenous,in-man EDEBRN COc1cccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c1 ZINC000408730922 447679077 /nfs/dbraw/zinc/67/90/77/447679077.db2.gz WATIGPLRHGSDDK-UHFFFAOYSA-N 0 0 331.351 1.907 40 30 EDEBRN CC(C)(C)OC(=O)N1CC[C@H](COS(C)(=O)=O)C(F)(F)C1 ZINC000169810694 485816721 /nfs/dbraw/zinc/81/67/21/485816721.db2.gz PDEJTEQYWGXPRP-SECBINFHSA-N 0 0 329.365 1.855 40 30 EDEBRN CCOC(=O)C(N=Nc1c(C)cccc1C)=C(C)NNC(N)=S ZINC000104125069 219348190 /nfs/dbraw/zinc/34/81/90/219348190.db2.gz ULVKZOZHDDZHGI-HLCFGZDSSA-N 0 0 335.433 1.844 40 30 EDEBRN CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1 ZINC000226075975 242087828 /nfs/dbraw/zinc/08/78/28/242087828.db2.gz WZELDUFFEFZBGO-UHFFFAOYSA-N 0 0 347.440 1.852 40 30 EDEBRN C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000019929574 212085172 /nfs/dbraw/zinc/08/51/72/212085172.db2.gz XFVJDQGEMAQZGP-UHFFFAOYSA-N 0 0 326.418 1.316 40 30 EDEBRN C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC ZINC000408601247 250306220 /nfs/dbraw/zinc/30/62/20/250306220.db2.gz AOYWRNBRDQSDNR-SECBINFHSA-N 0 0 332.809 1.318 40 30 EDEBRN C/C1=C/[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C ZINC000005663248 440964762 /nfs/dbraw/zinc/96/47/62/440964762.db2.gz LOILTCBRRAVDAF-VDRUZENNSA-N 0 0 348.395 1.870 40 30 EDEBRN C=CCOC(=O)[C@H]1[C@@H](c2ccccc2)c2c([nH][nH]c2=O)C[C@]1(C)O ZINC000004908646 440930466 /nfs/dbraw/zinc/93/04/66/440930466.db2.gz QJMKIQFMTIQJHR-JOQOYGCGSA-N 0 0 328.368 1.900 40 30 EDEBRN C=CCN1C(=O)[C@@H]2[C@H]3C=Cc4cc(C)ccc4N3[C@H](C(C)=O)[C@H]2C1=O ZINC000013689264 441164439 /nfs/dbraw/zinc/16/44/39/441164439.db2.gz MRCAHFUVKMSZEB-ZJPYXAASSA-N 0 0 336.391 1.955 40 30 EDEBRN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C ZINC000101313023 441155115 /nfs/dbraw/zinc/15/51/15/441155115.db2.gz HYEOWIXKVZCSTD-CZYXKEEPSA-N 0 0 338.454 1.925 40 30 EDEBRN CCn1c2ncc3c(c2c(=O)n(CC#N)c1=O)CC(C)(C)CC3=O ZINC000022610628 441282314 /nfs/dbraw/zinc/28/23/14/441282314.db2.gz NJKNBTZALRSTGU-UHFFFAOYSA-N 0 0 326.356 1.257 40 30 EDEBRN N#Cc1cccc(C(=O)N2Cc3nccn3C[C@H](Cn3cncn3)C2)c1 ZINC000096067092 442015467 /nfs/dbraw/zinc/01/54/67/442015467.db2.gz XVXLVBGBSWPQNS-HNNXBMFYSA-N 0 0 347.382 1.319 40 30 EDEBRN C=CCn1c(=O)ccc2c1CC[C@H](NS(=O)(=O)c1ccccc1)C2 ZINC000096067639 442016085 /nfs/dbraw/zinc/01/60/85/442016085.db2.gz SASDLDQMOCVYDT-HNNXBMFYSA-N 0 0 344.436 1.870 40 30 EDEBRN N#Cc1ccccc1Nc1cc(-c2ccccn2)nc(NCCCO)n1 ZINC000328962590 444425234 /nfs/dbraw/zinc/42/52/34/444425234.db2.gz BJVWRUFDBRJDQZ-UHFFFAOYSA-N 0 0 346.394 1.792 40 30 EDEBRN N=C(NC(F)(F)F)NS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000071607013 534972793 /nfs/dbraw/zinc/97/27/93/534972793.db2.gz DTNMSERLJIPILQ-UHFFFAOYSA-N 0 0 335.229 1.818 40 30 EDEBRN CN1/C(=N\C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101318989 219121800 /nfs/dbraw/zinc/12/18/00/219121800.db2.gz BFQFEVDGYKBYDD-RFAVTROOSA-N 0 0 330.475 1.684 40 30 EDEBRN C=CCN1C(=O)/C(=C\c2cc(OC)c(O)c(OC)c2)C(=O)NC1=S ZINC000000567214 209666860 /nfs/dbraw/zinc/66/68/60/209666860.db2.gz AYUAQUZLTCTIKU-POHAHGRESA-N 0 0 348.380 1.222 40 30 EDEBRN COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)c1 ZINC000000813442 440834249 /nfs/dbraw/zinc/83/42/49/440834249.db2.gz RFZRNVFDDSTEPW-HNNXBMFYSA-N 0 0 335.356 1.599 40 30 EDEBRN N#Cc1ccc(C(=O)N2CCn3cc(Cn4cccn4)nc3C2)cc1 ZINC000096197350 442071000 /nfs/dbraw/zinc/07/10/00/442071000.db2.gz HDGLNCTTXBBCQI-UHFFFAOYSA-N 0 0 332.367 1.656 40 30 EDEBRN C=CCN1C(=O)/C(=C/c2cc3c(cc2OC)OCO3)C(=O)NC1=S ZINC000408963536 447681990 /nfs/dbraw/zinc/68/19/90/447681990.db2.gz CCMLLZAKFDWUQQ-BJMVGYQFSA-N 0 0 346.364 1.237 40 30 EDEBRN Cc1cc(C)n(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(=O)c1C#N ZINC000409412100 447684700 /nfs/dbraw/zinc/68/47/00/447684700.db2.gz REWFBZPWRDNKGU-UHFFFAOYSA-N 0 0 326.312 1.884 40 30 EDEBRN C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]21 ZINC000033913518 574414144 /nfs/dbraw/zinc/41/41/44/574414144.db2.gz KHSCYOFDKADJDJ-CVWVJMLGSA-N 0 0 346.379 1.058 40 30 endogenous,in-man EDEBRN CCCCN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1 ZINC000022608006 202088370 /nfs/dbraw/zinc/08/83/70/202088370.db2.gz XODPLCRWMGNYCL-UHFFFAOYSA-N 0 0 330.841 1.595 40 30 EDEBRN COCCNC(=S)NCCNc1nc2ccc(C)cc2cc1C#N ZINC000035313089 202297794 /nfs/dbraw/zinc/29/77/94/202297794.db2.gz NCLRSJQYLIZCFB-UHFFFAOYSA-N 0 0 343.456 1.937 40 30 EDEBRN C[C@@H]([NH2+]C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002709110 201054997 /nfs/dbraw/zinc/05/49/97/201054997.db2.gz ZXGFUJLBNRHYNK-CHWSQXEVSA-N 0 0 340.379 1.860 40 30 EDEBRN CNNC(=Cc1occc(=O)c1O)C(=O)Nc1ccc(C)c(C)c1 ZINC000104291069 204105287 /nfs/dbraw/zinc/10/52/87/204105287.db2.gz 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/nfs/dbraw/zinc/09/69/88/204096988.db2.gz ISGQSKKETVMDNQ-YHGCOBMBSA-N 0 0 337.405 1.235 40 30 EDEBRN CCOC(=O)C(N=Nc1cc(C)cc(C)c1)=C(C)NNC(N)=S ZINC000104125033 204097431 /nfs/dbraw/zinc/09/74/31/204097431.db2.gz MZLHVIYYASRXEN-VZVBKRDQSA-N 0 0 335.433 1.844 40 30 EDEBRN CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1 ZINC000007248615 210773779 /nfs/dbraw/zinc/77/37/79/210773779.db2.gz JKIWPPIRNJPJKL-ZDUSSCGKSA-N 0 0 342.442 1.146 40 30 EDEBRN CC(=O)[C@H]1[C@@H](c2ccc(C#N)cc2)NC(=O)N[C@]1(O)C(F)(F)F ZINC000000076132 277100244 /nfs/dbraw/zinc/10/02/44/277100244.db2.gz SEXUTSYPLWBXMO-DMDPSCGWSA-N 0 0 327.262 1.368 40 30 EDEBRN COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1 ZINC000004540505 440921189 /nfs/dbraw/zinc/92/11/89/440921189.db2.gz QKIVJQFTSPZQSQ-OAHLLOKOSA-N 0 0 335.356 1.722 40 30 EDEBRN NC(=S)N/N=C/c1ccc(OC(=O)COc2ccccc2)cn1 ZINC000006575472 441000196 /nfs/dbraw/zinc/00/01/96/441000196.db2.gz ZFVVIAZMYUDWHW-QGMBQPNBSA-N 0 0 330.369 1.233 40 30 EDEBRN CC(C)=C[C@H]1[C@H](C(=O)NCCNC(=O)C2N=CC=CC2=O)C1(C)C ZINC000102760190 441170582 /nfs/dbraw/zinc/17/05/82/441170582.db2.gz KETQAHICYFZNER-WGPYCZSNSA-N 0 0 331.416 1.867 40 30 EDEBRN C=CCNC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000016187764 441217258 /nfs/dbraw/zinc/21/72/58/441217258.db2.gz LTVDMDFXOOIWGU-UHFFFAOYSA-N 0 0 332.809 1.271 40 30 EDEBRN COC(=O)C(=O)C1=CC=C(c2ccc(OC)cc2)S[C@H]1C(=O)OC ZINC000016216433 441217492 /nfs/dbraw/zinc/21/74/92/441217492.db2.gz MBRIREMTYKEONH-OAHLLOKOSA-N 0 0 348.376 1.993 40 30 EDEBRN C=CCN1CCN([C@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1 ZINC000019446827 441257820 /nfs/dbraw/zinc/25/78/20/441257820.db2.gz PROXJPZZKURZLX-DLBZAZTESA-N 0 0 348.495 1.743 40 30 EDEBRN CCOC(=O)c1nc2c(C#N)cccn2c1I ZINC000090470963 441630686 /nfs/dbraw/zinc/63/06/86/441630686.db2.gz IXNLWYHCNDKANQ-UHFFFAOYSA-N 0 0 341.108 1.987 40 30 EDEBRN C=CCN1CC[C@]2(CN(C(=O)NCc3cccnc3)C[C@H]2C)C1=O ZINC000096201689 442076795 /nfs/dbraw/zinc/07/67/95/442076795.db2.gz ZZKONNDRVXSXKH-RDTXWAMCSA-N 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CCOC(=O)C(N=Nc1c(C)cccc1C)=C(C)NNC(N)=S ZINC000018189567 441249525 /nfs/dbraw/zinc/24/95/25/441249525.db2.gz ULVKZOZHDDZHGI-NJKWAXQJSA-N 0 0 335.433 1.844 40 30 EDEBRN C[C@@H]1CCCC[C@H]1N1CNC(=NS(=O)(=O)c2ccccc2)NC1 ZINC000022607928 441282520 /nfs/dbraw/zinc/28/25/20/441282520.db2.gz NCFDJMXCMFTTMT-UKRRQHHQSA-N 0 0 336.461 1.720 40 30 EDEBRN N#Cc1ccc2c(c1)/C(=C1\C=CC(CN3CCOCC3)=CN1)C(=O)N2 ZINC000141742530 441855127 /nfs/dbraw/zinc/85/51/27/441855127.db2.gz JULOXTBHCHEFBE-ZCXUNETKSA-N 0 0 334.379 1.597 40 30 in-vitro EDEBRN COC(=O)CCSC1=CC(=O)C(SCCC(=O)OC)=CC1=O ZINC000118915505 441909374 /nfs/dbraw/zinc/90/93/74/441909374.db2.gz BZBWWMNDMWSOAG-UHFFFAOYSA-N 0 0 344.410 1.499 40 30 EDEBRN N#Cc1cccc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2ccncc2)c1 ZINC000096184075 442057524 /nfs/dbraw/zinc/05/75/24/442057524.db2.gz LEEPSTZFZLLMPS-MSOLQXFVSA-N 0 0 346.390 1.969 40 30 EDEBRN Cc1nnc(NN=Cc2c(Cl)ccc([N+](=O)[O-])c2Cl)n1N ZINC000408730298 447678928 /nfs/dbraw/zinc/67/89/28/447678928.db2.gz FNHAALRKUUHGTR-LNKIKWGQSA-N 0 0 330.135 1.961 40 30 EDEBRN C[C@H]1C[C@H]1C(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 ZINC000575404624 449092451 /nfs/dbraw/zinc/09/24/51/449092451.db2.gz OJXOCSGGTKFOFX-RKOFLFEYSA-N 0 0 341.411 1.852 40 30 EDEBRN C[C@@H]1CC[C@@H](NC(=O)NCc2ccc(C#N)c(F)c2)CS1(=O)=O ZINC000596619452 449574722 /nfs/dbraw/zinc/57/47/22/449574722.db2.gz TYZIKSXGFGCRDV-ZWNOBZJWSA-N 0 0 339.392 1.462 40 30 EDEBRN C=CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1 ZINC000004965234 518755846 /nfs/dbraw/zinc/75/58/46/518755846.db2.gz PJCAPVDXJAPAGP-UHFFFAOYSA-N 0 0 334.376 1.622 40 30 EDEBRN CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(Br)cc1 ZINC000031910890 202212435 /nfs/dbraw/zinc/21/24/35/202212435.db2.gz LTJFMDOCTWMNLK-XYOKQWHBSA-N 0 0 336.193 1.916 40 30 EDEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000101306238 277929374 /nfs/dbraw/zinc/92/93/74/277929374.db2.gz ARTZLTQBSZAUPN-JMTOIOOESA-N 0 0 328.390 1.447 40 30 EDEBRN CC(=O)O[C@@H]1C=C(CO)C(=O)[C@H](OC(=O)CC(C)C)[C@@H]1C(C)C 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QCLYISKXTYNAJR-OAHLLOKOSA-N 0 0 345.355 1.789 40 30 EDEBRN CN1CC(=O)N(c2ccsc2)C[C@@]12CCN(C(=O)C1(C#N)CC1)C2 ZINC000096077271 442021527 /nfs/dbraw/zinc/02/15/27/442021527.db2.gz UKNTUSZEEQBBIU-KRWDZBQOSA-N 0 0 344.440 1.301 40 30 EDEBRN C=CCN1CC2(CCN(C(=O)Cc3cccc(F)c3)CC2)OCC1=O ZINC000096201376 442076218 /nfs/dbraw/zinc/07/62/18/442076218.db2.gz IYYNFTCXBNQVSW-UHFFFAOYSA-N 0 0 346.402 1.774 40 30 EDEBRN COc1cccc(N2C[C@@]3(CCN(C(=O)C4(C#N)CC4)C3)CC2=O)c1 ZINC000096238965 442098703 /nfs/dbraw/zinc/09/87/03/442098703.db2.gz QAWLKTTVIRBPRU-SFHVURJKSA-N 0 0 339.395 1.954 40 30 EDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C1(C#N)C#N ZINC000218187374 443058402 /nfs/dbraw/zinc/05/84/02/443058402.db2.gz FGWCUCYHYIQIMJ-WDEREUQCSA-N 0 0 325.187 1.993 40 30 EDEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3cccnc3)N2N1 ZINC000588225103 448886211 /nfs/dbraw/zinc/88/62/11/448886211.db2.gz PSDHXBZSBQTFMA-INIZCTEOSA-N 0 0 349.419 1.144 40 30 EDEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218017679 486531334 /nfs/dbraw/zinc/53/13/34/486531334.db2.gz JAZXNKZQBHGWAS-WWGRRREGSA-N 0 0 339.413 1.659 40 30 EDEBRN N#CC1(C#N)N[C@@H](c2cccnc2)C(C#N)(C#N)N[C@@H]1c1cccnc1 ZINC000022874665 202093535 /nfs/dbraw/zinc/09/35/35/202093535.db2.gz BBHKXLCESJQZKQ-IYBDPMFKSA-N 0 0 340.350 1.024 40 30 EDEBRN CCOC(=O)C=C(C)NNS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000004683685 201611284 /nfs/dbraw/zinc/61/12/84/201611284.db2.gz QPJCGCMZKJKNAV-MHWRWJLKSA-N 0 0 341.389 1.252 40 30 EDEBRN CN1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101318991 204003135 /nfs/dbraw/zinc/00/31/35/204003135.db2.gz BFQFEVDGYKBYDD-GHMKZFAXSA-N 0 0 330.475 1.684 40 30 EDEBRN COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(NC(C)=O)cc3)[C@]21C#N ZINC000055220677 292127656 /nfs/dbraw/zinc/12/76/56/292127656.db2.gz NOCPUCJCHLNQBH-FVQBIDKESA-N 0 0 339.355 1.080 40 30 EDEBRN COc1cccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313618 295304517 /nfs/dbraw/zinc/30/45/17/295304517.db2.gz XJNUAZDEHNMGTD-ASTIVABDSA-N 0 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