smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(I)c2c(c1O)CNC2=O ZINC000089211105 277380741 /nfs/dbraw/zinc/38/07/41/277380741.db2.gz AFKJEADJAAMROH-UHFFFAOYSA-N 0 0 305.071 1.249 10 10 DDCERN CC(=O)NC1CN(C(=O)NCc2ccc3c(c2)CCCN3C)C1 ZINC000189960376 519648270 /nfs/dbraw/zinc/64/82/70/519648270.db2.gz ZCHKQHSGDUKXPX-UHFFFAOYSA-N 0 0 316.405 1.099 10 10 DDCERN CN(Cc1ccccc1O)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000161323622 523380344 /nfs/dbraw/zinc/38/03/44/523380344.db2.gz GSRYGYJWIWVOCP-LBPRGKRZSA-N 0 0 301.350 1.140 10 10 DDCERN COC(=O)[C@H]1C[C@H]1C(=O)NCCCSc1nccs1 ZINC000114374186 696660301 /nfs/dbraw/zinc/66/03/01/696660301.db2.gz LIFGZDDFORVQBJ-BDAKNGLRSA-N 0 0 300.405 1.551 10 10 DDCERN COCCN1CCN(C(=O)c2ccc(C)c(O)c2O)C[C@@H]1C ZINC000182464706 697475464 /nfs/dbraw/zinc/47/54/64/697475464.db2.gz VYHKCOYFMLXDJV-LBPRGKRZSA-N 0 0 308.378 1.199 10 10 DDCERN CS(=O)(=O)CCC(=O)N1CCc2cc(N3CCCC3)ccc21 ZINC000062526067 184241771 /nfs/dbraw/zinc/24/17/71/184241771.db2.gz RROSZNNOTGWDAI-UHFFFAOYSA-N 0 0 322.430 1.611 10 10 DDCERN CN(C)C(=O)N1CCN(c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000062575844 134810786 /nfs/dbraw/zinc/81/07/86/134810786.db2.gz AZAJMMPYPTVKJJ-UHFFFAOYSA-N 0 0 302.378 1.375 10 10 DDCERN CN1c2ccc(N3CCN(C(=O)C4CCC4)CC3)cc2CC1=O ZINC000062576049 134810876 /nfs/dbraw/zinc/81/08/76/134810876.db2.gz YKGLMZIYEPYXNC-UHFFFAOYSA-N 0 0 313.401 1.654 10 10 DDCERN COC(=O)[C@H]1C[C@@H]1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000171375151 407674026 /nfs/dbraw/zinc/67/40/26/407674026.db2.gz YDBINKAZJASLQB-GJZGRUSLSA-N 0 0 302.374 1.712 10 10 DDCERN COc1ccc(O)c(CNC(=O)N[C@H]2CCCn3ncnc32)c1 ZINC000176519153 408384120 /nfs/dbraw/zinc/38/41/20/408384120.db2.gz MEXUWLCDFQICCL-LBPRGKRZSA-N 0 0 317.349 1.327 10 10 DDCERN O=C(c1cccc(O)c1O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000193081357 408692724 /nfs/dbraw/zinc/69/27/24/408692724.db2.gz LNFQVOIBUBBPSB-LLVKDONJSA-N 0 0 302.334 1.242 10 10 DDCERN C[C@@H]1CC[C@H](C(=O)NCc2ccc(N3CCOCC3)c(F)c2)O1 ZINC000133224088 696823690 /nfs/dbraw/zinc/82/36/90/696823690.db2.gz LMUWPEUHGNHOBF-MLGOLLRUSA-N 0 0 322.380 1.846 10 10 DDCERN CC(=O)c1cc(F)cc(CN2CCN(C[C@@H](C)O)[C@H](C)C2)c1O ZINC000175646053 408176766 /nfs/dbraw/zinc/17/67/66/408176766.db2.gz JMAIBVSSYIMEQC-VXGBXAGGSA-N 0 0 324.396 1.621 10 10 DDCERN CCCC(=O)N[C@H]1CCCN(C(=O)c2ccc(C)c(O)c2O)C1 ZINC000177679167 408683164 /nfs/dbraw/zinc/68/31/64/408683164.db2.gz CFPHQEKYWJVQII-LBPRGKRZSA-N 0 0 320.389 1.927 10 10 DDCERN C[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1cccc(Cl)c1 ZINC000072680437 191212753 /nfs/dbraw/zinc/21/27/53/191212753.db2.gz FQSXDGXVMSNBIS-SECBINFHSA-N 0 0 321.764 1.925 10 10 DDCERN CCC(=O)N1CCN(c2ccc3c(c2)CCC(=O)N3C)CC1 ZINC000062093207 134805073 /nfs/dbraw/zinc/80/50/73/134805073.db2.gz ITWQHXCHSQKYCS-UHFFFAOYSA-N 0 0 301.390 1.654 10 10 DDCERN CC(C)C(=O)N1CCN(c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000062575771 134810687 /nfs/dbraw/zinc/81/06/87/134810687.db2.gz JKJFTPNZUAVYRA-UHFFFAOYSA-N 0 0 301.390 1.876 10 10 DDCERN O=C(c1cccc(O)c1O)N1CCO[C@@H](c2nccs2)C1 ZINC000193062270 408690431 /nfs/dbraw/zinc/69/04/31/408690431.db2.gz NKAXWRBAXUAGDV-LLVKDONJSA-N 0 0 306.343 1.768 10 10 DDCERN [O-]c1c(F)cc(Br)cc1C[NH2+][C@@H]1CCOC[C@@H]1O ZINC000715719942 699276212 /nfs/dbraw/zinc/27/62/12/699276212.db2.gz HKVVWXKPGVUSLA-MNOVXSKESA-N 0 0 320.158 1.533 10 10 DDCERN CCCNS(=O)(=O)N1CCc2cc(N3CCCC3)ccc21 ZINC000062526102 184241539 /nfs/dbraw/zinc/24/15/39/184241539.db2.gz VBXOOCALWMFUBX-UHFFFAOYSA-N 0 0 309.435 1.894 10 10 DDCERN CCc1nc([C@H]2CN(Cc3cccc(C)c3O)CCO2)n[nH]1 ZINC000183415720 408404353 /nfs/dbraw/zinc/40/43/53/408404353.db2.gz PPZFSZILMJQMFP-CYBMUJFWSA-N 0 0 302.378 1.955 10 10 DDCERN Cc1cnn(C[C@@H]2CN(C(=O)c3cccc(O)c3O)CCO2)c1 ZINC000193065135 408689774 /nfs/dbraw/zinc/68/97/74/408689774.db2.gz SWZGTMRLCLCAGZ-LBPRGKRZSA-N 0 0 317.345 1.144 10 10 DDCERN Cc1cc(I)cc([C@H]([NH3+])C(=O)[O-])c1O ZINC000072197105 191074514 /nfs/dbraw/zinc/07/45/14/191074514.db2.gz KAAKDTLRZSSFCZ-ZETCQYMHSA-N 0 0 307.087 1.390 10 10 DDCERN CCCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1N ZINC000111056088 194387373 /nfs/dbraw/zinc/38/73/73/194387373.db2.gz WDXUGIBIBPBGKL-UHFFFAOYSA-N 0 0 313.423 1.139 10 10 DDCERN COC(=O)/C=C/c1ccc(N2CC[C@@H](C)[C@H](O)C2)c([N+](=O)[O-])c1 ZINC000301960046 410836817 /nfs/dbraw/zinc/83/68/17/410836817.db2.gz PYFCZBNXPZEDGT-RAPKHVKHSA-N 0 0 320.345 1.988 10 10 DDCERN N=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC=NN21 ZINC000006557361 295023378 /nfs/dbraw/zinc/02/33/78/295023378.db2.gz KVPDZACCJYSXOU-NYADUSNBSA-N 0 0 301.287 1.844 10 10 DDCERN CCCN(Cc1ccccc1O)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000108930510 407393242 /nfs/dbraw/zinc/39/32/42/407393242.db2.gz IOBXEVCHDGUKCB-OAHLLOKOSA-N 0 0 321.421 1.644 10 10 DDCERN CCCC(=O)N[C@H]1CCCN(C(=O)c2cccc(O)c2O)C1 ZINC000188355121 519876417 /nfs/dbraw/zinc/87/64/17/519876417.db2.gz GWGYRWAQUPQIJA-NSHDSACASA-N 0 0 306.362 1.619 10 10 DDCERN CC(C)Oc1ccc(N(C)C[C@H](O)CN2CCCC2=O)cc1 ZINC000191580975 697610631 /nfs/dbraw/zinc/61/06/31/697610631.db2.gz WTJZZRGCGANONT-HNNXBMFYSA-N 0 0 306.406 1.893 10 10 DDCERN O=C(CSc1ccccn1)C1=S=C2C=CC=CN2C1=O ZINC000377807259 354625002 /nfs/dbraw/zinc/62/50/02/354625002.db2.gz OIFJZPPNSHCZDR-UHFFFAOYSA-N 0 0 302.380 1.704 10 10 DDCERN COc1cc(/C=C2\SC(=S)N(N)C2=O)cc(OC)c1O ZINC000016904979 182063572 /nfs/dbraw/zinc/06/35/72/182063572.db2.gz CATGPDBAPOQRNR-UITAMQMPSA-N 0 0 312.372 1.484 10 10 DDCERN O=C([C@H]1CNC(=O)C1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000117975640 407875052 /nfs/dbraw/zinc/87/50/52/407875052.db2.gz QCHYWBBCTWYYDU-ZIAGYGMSSA-N 0 0 318.373 1.036 10 10 DDCERN CC(=O)c1cc(F)cc(CN2CCN(C[C@@H](C)O)[C@@H](C)C2)c1O ZINC000175646072 408177472 /nfs/dbraw/zinc/17/74/72/408177472.db2.gz JMAIBVSSYIMEQC-NWDGAFQWSA-N 0 0 324.396 1.621 10 10 DDCERN CCN(CC)c1ccc([C@@H]2NC(=O)[C@@H]3COCCN23)cc1F ZINC000093885458 284833210 /nfs/dbraw/zinc/83/32/10/284833210.db2.gz WYXWVSBYRKBVON-LSDHHAIUSA-N 0 0 307.369 1.501 10 10 DDCERN COc1ccc(C(=O)NC2(N)C(=O)c3ccccc3C2=O)cc1 ZINC000226297388 295095694 /nfs/dbraw/zinc/09/56/94/295095694.db2.gz BPBIBRSYCUCGNC-UHFFFAOYSA-N 0 0 310.309 1.159 10 10 DDCERN CCCN(Cc1ccccc1O)C(=O)[C@H]1C[C@@H](O)CN1C(C)=O ZINC000189283032 222040399 /nfs/dbraw/zinc/04/03/99/222040399.db2.gz SJZQHCVOVSZPAC-HUUCEWRRSA-N 0 0 320.389 1.113 10 10 DDCERN CC(C)CC(=O)N[C@@H](C(=O)NCc1ccc(O)c(O)c1)C(C)C ZINC000182549618 519598583 /nfs/dbraw/zinc/59/85/83/519598583.db2.gz XKAQXTXZRZMXPF-MRXNPFEDSA-N 0 0 322.405 1.901 10 10 DDCERN Cc1ccc(C(=O)N2CCO[C@H](Cn3cccn3)C2)c(O)c1O ZINC000182425689 526121366 /nfs/dbraw/zinc/12/13/66/526121366.db2.gz HOMGOSVGSLHKIJ-LBPRGKRZSA-N 0 0 317.345 1.144 10 10 DDCERN CNC(=O)[C@H](NC(=O)NCc1ccc(N(C)C)cc1)C(C)C ZINC000178821472 697429478 /nfs/dbraw/zinc/42/94/78/697429478.db2.gz UIKSAQYWROFARS-CQSZACIVSA-N 0 0 306.410 1.322 10 10 DDCERN CC(=O)NCCC(=O)N1CCc2cc(N3CCCC3)ccc21 ZINC000041316699 183184980 /nfs/dbraw/zinc/18/49/80/183184980.db2.gz PNQPNMYQJFKHJT-UHFFFAOYSA-N 0 0 301.390 1.702 10 10 DDCERN CCOc1ccc(O)c(CN2CCO[C@H](Cn3cccn3)C2)c1 ZINC000122303166 408279127 /nfs/dbraw/zinc/27/91/27/408279127.db2.gz MDTGCSOZNFCKDK-INIZCTEOSA-N 0 0 317.389 1.888 10 10 DDCERN C[C@@H](NC(N)=O)C(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000108294994 185506152 /nfs/dbraw/zinc/50/61/52/185506152.db2.gz FDXBDXNBEHIGEY-CYBMUJFWSA-N 0 0 318.421 1.596 10 10 DDCERN COC(=O)c1cccc(N)c1C=C1C(=O)OC(C)(C)OC1=O ZINC000091361999 193046619 /nfs/dbraw/zinc/04/66/19/193046619.db2.gz DZHXKLPWZJTHSN-UHFFFAOYSA-N 0 0 305.286 1.275 10 10 DDCERN C[C@@H](Nc1ccc(S(N)(=O)=O)cc1)c1ccc(O)cc1O ZINC000020021283 182179631 /nfs/dbraw/zinc/17/96/31/182179631.db2.gz FOVYCQICAQBPRP-SECBINFHSA-N 0 0 308.359 1.918 10 10 DDCERN CCc1nc2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2n1 ZINC000047154750 183582183 /nfs/dbraw/zinc/58/21/83/183582183.db2.gz FHVWENSUTSEBCL-XFXZXTDPSA-N 0 0 300.387 1.327 10 10 DDCERN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@H]1CNC(=O)C1 ZINC000194861575 697724042 /nfs/dbraw/zinc/72/40/42/697724042.db2.gz ZVCMDBSURNTYFF-OAHLLOKOSA-N 0 0 315.417 1.771 10 10 DDCERN Cc1cc(=O)[nH]c(SCCC(=O)Nc2ccc(N)cc2)n1 ZINC000020011956 182177883 /nfs/dbraw/zinc/17/78/83/182177883.db2.gz CFYRGGZZJLZRDP-UHFFFAOYSA-N 0 0 304.375 1.781 10 10 DDCERN CN(C)c1ccc(CN(C)C(=O)NC[C@H]2CN(C)CCO2)cc1 ZINC000104799510 194042483 /nfs/dbraw/zinc/04/24/83/194042483.db2.gz INOXQOHIOQIUMX-INIZCTEOSA-N 0 0 320.437 1.225 10 10 DDCERN COC[C@@H](C)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000103382422 407337900 /nfs/dbraw/zinc/33/79/00/407337900.db2.gz TWCJGVOJVWXACK-GFCCVEGCSA-N 0 0 310.369 1.561 10 10 DDCERN COC[C@@H](C)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000103520658 407341951 /nfs/dbraw/zinc/34/19/51/407341951.db2.gz RARPRNQHZXFPCN-GFCCVEGCSA-N 0 0 324.396 1.686 10 10 DDCERN CCc1nc([C@H]2CN(Cc3cc(OC)ccc3O)CCO2)n[nH]1 ZINC000183415995 408405476 /nfs/dbraw/zinc/40/54/76/408405476.db2.gz CZZAXMZAZYSHFA-CQSZACIVSA-N 0 0 318.377 1.655 10 10 DDCERN CCCCN1CCOC[C@@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000184192581 408566496 /nfs/dbraw/zinc/56/64/96/408566496.db2.gz KDTTUKRGMAUUKG-QGZVFWFLSA-N 0 0 319.449 1.870 10 10 DDCERN Cc1cnn(C[C@H]2CN(C(=O)c3cccc(O)c3O)CCO2)c1 ZINC000193065148 408689587 /nfs/dbraw/zinc/68/95/87/408689587.db2.gz SWZGTMRLCLCAGZ-GFCCVEGCSA-N 0 0 317.345 1.144 10 10 DDCERN COc1ccc(O)c(CNC(=O)[C@@H](C)NC(=O)c2ccco2)c1 ZINC000114541742 696661531 /nfs/dbraw/zinc/66/15/31/696661531.db2.gz JCFCYLGHYFOUMP-SNVBAGLBSA-N 0 0 318.329 1.429 10 10 DDCERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000170806510 407511570 /nfs/dbraw/zinc/51/15/70/407511570.db2.gz DFBQOFUOTGPHHF-SMDDNHRTSA-N 0 0 307.369 1.870 10 10 DDCERN Cc1nnc([C@H]2CN(Cc3ccc(N(C)C)cc3)CCO2)[nH]1 ZINC000180103924 407854673 /nfs/dbraw/zinc/85/46/73/407854673.db2.gz UCMJBHJAUSXMRB-OAHLLOKOSA-N 0 0 301.394 1.753 10 10 DDCERN O=C([C@@H]1CNC(=O)C1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000117975646 407875681 /nfs/dbraw/zinc/87/56/81/407875681.db2.gz QCHYWBBCTWYYDU-UONOGXRCSA-N 0 0 318.373 1.036 10 10 DDCERN Cc1ccc(C(=O)N[C@@H](C)c2nnc3n2CCCC3)c(O)c1O ZINC000182819050 408257643 /nfs/dbraw/zinc/25/76/43/408257643.db2.gz BCVJZRNJINICJR-JTQLQIEISA-N 0 0 316.361 1.825 10 10 DDCERN CC[C@@H]1CN(C(=O)c2ccc(C)c(O)c2O)CCN1CCOC ZINC000182464989 523423912 /nfs/dbraw/zinc/42/39/12/523423912.db2.gz ZHKYKXSSDYUMPC-CYBMUJFWSA-N 0 0 322.405 1.589 10 10 DDCERN COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O ZINC000014811257 560226336 /nfs/dbraw/zinc/22/63/36/560226336.db2.gz WJXSYUJKJSOJOG-UHFFFAOYSA-N 0 0 300.266 1.374 10 10 biogenic,in-vitro DDCERN C[C@@H]1CC[C@@H](C(=O)NCc2ccc(N3CCOCC3)c(F)c2)O1 ZINC000133224482 696823472 /nfs/dbraw/zinc/82/34/72/696823472.db2.gz LMUWPEUHGNHOBF-WBMJQRKESA-N 0 0 322.380 1.846 10 10 DDCERN CC(C)[C@@H]([NH2+]Cc1cc(Br)cc(F)c1[O-])C(N)=O ZINC000715744988 539568361 /nfs/dbraw/zinc/56/83/61/539568361.db2.gz LQMHNSZIJRFUMM-SNVBAGLBSA-N 0 0 319.174 1.893 10 10 DDCERN C[C@H](C(=O)Nc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O ZINC000020327233 182207884 /nfs/dbraw/zinc/20/78/84/182207884.db2.gz XDAKVHSVEORUBX-SNVBAGLBSA-N 0 0 309.325 1.892 10 10 DDCERN CCCS(=O)(=O)N1CCc2cc(N3CCOCC3)ccc21 ZINC000041122109 134723614 /nfs/dbraw/zinc/72/36/14/134723614.db2.gz FWMLVKTZRLLLLZ-UHFFFAOYSA-N 0 0 310.419 1.626 10 10 DDCERN CN(C)c1ccc(CNC(=O)N[C@H]2CCc3ncnn3C2)cc1 ZINC000112712258 407437109 /nfs/dbraw/zinc/43/71/09/407437109.db2.gz SWLXCIHFILKICX-ZDUSSCGKSA-N 0 0 314.393 1.158 10 10 DDCERN CCn1cnnc1C1CCN(C(=O)c2cccc(O)c2O)CC1 ZINC000188453650 523581161 /nfs/dbraw/zinc/58/11/61/523581161.db2.gz DMIZFZYPTDRVMV-UHFFFAOYSA-N 0 0 316.361 1.729 10 10 DDCERN C[C@@H]1CCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)C[C@@H]1O ZINC000092977392 353877879 /nfs/dbraw/zinc/87/78/79/353877879.db2.gz OOEXZRDGHNHGAV-PELKAZGASA-N 0 0 307.306 1.133 10 10 DDCERN COCc1cc(I)c2c(c1O)CNC2=O ZINC000089211110 407126773 /nfs/dbraw/zinc/12/67/73/407126773.db2.gz TYKWEDWRRQEOEG-UHFFFAOYSA-N 0 0 319.098 1.387 10 10 DDCERN CCOC(=O)N1CCN(c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000039429347 134707981 /nfs/dbraw/zinc/70/79/81/134707981.db2.gz IIIJWAFOJGSZTF-UHFFFAOYSA-N 0 0 303.362 1.850 10 10 DDCERN Nc1ccc(CC(=O)N2CCN(Cc3cccnc3)CC2)cc1 ZINC000261631428 222252683 /nfs/dbraw/zinc/25/26/83/222252683.db2.gz BXDDTPDUNXCJOK-UHFFFAOYSA-N 0 0 310.401 1.551 10 10 DDCERN C[C@@H]1CN(C(=O)NCCCSc2nccs2)C[C@H]1CO ZINC000189559080 697577126 /nfs/dbraw/zinc/57/71/26/697577126.db2.gz ZUWMEHMOFGHJJI-MNOVXSKESA-N 0 0 315.464 1.895 10 10 DDCERN O=C1NCCC[C@H]1[NH2+]Cc1cc(Br)cc(F)c1[O-] ZINC000715819036 699277272 /nfs/dbraw/zinc/27/72/72/699277272.db2.gz RYVJVFUZLGZHIB-SNVBAGLBSA-N 0 0 317.158 1.662 10 10 DDCERN COc1ccc(N2CCN(C(=O)C[C@@H](O)C(C)C)CC2)cc1 ZINC000178860659 407630422 /nfs/dbraw/zinc/63/04/22/407630422.db2.gz VPMNCTLNIBHUHP-MRXNPFEDSA-N 0 0 306.406 1.751 10 10 DDCERN Cc1nnc([C@@H]2CN(Cc3ccc(N(C)C)cc3)CCO2)[nH]1 ZINC000180103904 407856696 /nfs/dbraw/zinc/85/66/96/407856696.db2.gz UCMJBHJAUSXMRB-HNNXBMFYSA-N 0 0 301.394 1.753 10 10 DDCERN O=C(c1cccc(O)c1O)N1CCC(Cn2cccn2)CC1 ZINC000193081303 408691615 /nfs/dbraw/zinc/69/16/15/408691615.db2.gz RQHDFOHSKKZENY-UHFFFAOYSA-N 0 0 301.346 1.847 10 10 DDCERN O=C(Cc1ccc(O)c(O)c1)N(CCO)Cc1ccccc1 ZINC000675067866 545670188 /nfs/dbraw/zinc/67/01/88/545670188.db2.gz OKJPZQFHSHRAOP-UHFFFAOYSA-N 0 0 301.342 1.661 10 10 DDCERN CCN(CC)c1ccc(CNC(=O)[C@@H]2C[C@@H]2C(=O)OC)cc1 ZINC000170760161 697350392 /nfs/dbraw/zinc/35/03/92/697350392.db2.gz OGTVACXBGARTAU-CABCVRRESA-N 0 0 304.390 1.958 10 10 DDCERN CC1CCN(c2ccc(CNC(=O)[C@@H]3CNC(=O)C3)cc2)CC1 ZINC000108295413 696633450 /nfs/dbraw/zinc/63/34/50/696633450.db2.gz JUUXTBOWNZUHDM-HNNXBMFYSA-N 0 0 315.417 1.675 10 10 DDCERN CNC(=O)c1cnn2c1[nH]c(C)c(Cc1ccccc1F)c2=O ZINC000006200292 181318382 /nfs/dbraw/zinc/31/83/82/181318382.db2.gz NAGZVOLHZULDPZ-UHFFFAOYSA-N 0 0 314.320 1.833 10 10 DDCERN O=C1/C(=C/c2ccccc2[N+](=O)[O-])SC(=S)N1CCO ZINC000016904898 182063876 /nfs/dbraw/zinc/06/38/76/182063876.db2.gz WKVYRNLFCTUWMD-YFHOEESVSA-N 0 0 310.356 1.788 10 10 DDCERN O=C(c1cccc(O)c1O)N1CCC(Nc2cccnn2)CC1 ZINC000185662407 407471527 /nfs/dbraw/zinc/47/15/27/407471527.db2.gz HEFBJTKBPMBARS-UHFFFAOYSA-N 0 0 314.345 1.605 10 10 DDCERN O=C(c1cccc(O)c1O)N1CCO[C@H](c2nccs2)C1 ZINC000193062250 408689372 /nfs/dbraw/zinc/68/93/72/408689372.db2.gz NKAXWRBAXUAGDV-NSHDSACASA-N 0 0 306.343 1.768 10 10 DDCERN COc1cc([O-])cc2c1C(=O)c1c(O)cc(CO)cc1C2=O ZINC000005999029 560109272 /nfs/dbraw/zinc/10/92/72/560109272.db2.gz SNBGJGNOQURXCI-UHFFFAOYSA-N 0 0 300.266 1.374 10 10 endogenous,in-man DDCERN CN(C)c1ccc(CN(C)C(=O)NC[C@@H]2CN(C)CCO2)cc1 ZINC000104799506 194041126 /nfs/dbraw/zinc/04/11/26/194041126.db2.gz INOXQOHIOQIUMX-MRXNPFEDSA-N 0 0 320.437 1.225 10 10 DDCERN Cc1nc(NCCc2ccc(N)cc2)sc1S(N)(=O)=O ZINC000261875089 222260279 /nfs/dbraw/zinc/26/02/79/222260279.db2.gz ZPYMPNDOSVVJTD-UHFFFAOYSA-N 0 0 312.420 1.336 10 10 DDCERN O=C1c2c(cc(O)cc2O)O[C@]1(O)Cc1ccc(O)c(O)c1 ZINC000013311873 560214213 /nfs/dbraw/zinc/21/42/13/560214213.db2.gz VCLACNNZBMRRES-OAHLLOKOSA-N 0 0 304.254 1.015 10 10 biogenic,in-vitro DDCERN C[C@@H]1CN(Cc2cc(C(C)(C)C)cc(O)c2O)C[C@H](C(N)=O)O1 ZINC000120307665 696694027 /nfs/dbraw/zinc/69/40/27/696694027.db2.gz VPNXEXCYZSYXIC-QMTHXVAHSA-N 0 0 322.405 1.470 10 10 DDCERN C[C@H]1CCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)C[C@@H]1O ZINC000092977393 353877710 /nfs/dbraw/zinc/87/77/10/353877710.db2.gz OOEXZRDGHNHGAV-UFBFGSQYSA-N 0 0 307.306 1.133 10 10 DDCERN CN(C)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1 ZINC000070460513 406818861 /nfs/dbraw/zinc/81/88/61/406818861.db2.gz RREGYKXVYPOJRN-UHFFFAOYSA-N 0 0 301.371 1.866 10 10 DDCERN NC1(NC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O ZINC000226297377 295209578 /nfs/dbraw/zinc/20/95/78/295209578.db2.gz QVPMSYDCOINETC-UHFFFAOYSA-N 0 0 314.728 1.804 10 10 DDCERN CNC(=O)[C@@H]1CCCN1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000157513809 524082419 /nfs/dbraw/zinc/08/24/19/524082419.db2.gz PNUVBQXNTROQQC-AWEZNQCLSA-N 0 0 322.384 1.312 10 10 DDCERN CC(=O)N[C@@H]1CCCN(C(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000127673647 696773300 /nfs/dbraw/zinc/77/33/00/696773300.db2.gz KVPOSWRCTHCDJN-OAHLLOKOSA-N 0 0 318.421 1.563 10 10 DDCERN COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1[N+](=O)[O-] ZINC000096193205 193571832 /nfs/dbraw/zinc/57/18/32/193571832.db2.gz KRVDTCCFOUTRFQ-UHFFFAOYSA-N 0 0 307.258 1.823 10 10 DDCERN COC[C@H](C)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000103428661 407338733 /nfs/dbraw/zinc/33/87/33/407338733.db2.gz AMVHTOQUCFJWEZ-AWEZNQCLSA-N 0 0 306.406 1.764 10 10 DDCERN O=C1/C(=C/N2CCOCC2)SC(=S)N1Cc1ccco1 ZINC000618255171 422523023 /nfs/dbraw/zinc/52/30/23/422523023.db2.gz QLDPXLWHHJVNEU-LUAWRHEFSA-N 0 0 310.400 1.814 10 10 DDCERN COc1ccc(N2CCN(Cc3nnnn3C(C)C)CC2)cc1 ZINC000026364176 696095509 /nfs/dbraw/zinc/09/55/09/696095509.db2.gz VYLZZGDPNRHBHS-UHFFFAOYSA-N 0 0 316.409 1.585 10 10 DDCERN CNC(=O)[C@@H](NC(=O)NCc1ccc(N(C)C)cc1)C(C)C ZINC000178821463 697429442 /nfs/dbraw/zinc/42/94/42/697429442.db2.gz UIKSAQYWROFARS-AWEZNQCLSA-N 0 0 306.410 1.322 10 10 DDCERN COC(=O)c1ccc(/C=C2\SC(=S)N(CCO)C2=O)cc1 ZINC000016904876 182063540 /nfs/dbraw/zinc/06/35/40/182063540.db2.gz VIPMNSXDVPIMBL-FLIBITNWSA-N 0 0 323.395 1.667 10 10 DDCERN CCOC(=O)N1CCN(c2ccc3c(c2)CCC(=O)N3C)CC1 ZINC000062093272 134805159 /nfs/dbraw/zinc/80/51/59/134805159.db2.gz ZEEMDGYFGPBSIV-UHFFFAOYSA-N 0 0 317.389 1.874 10 10 DDCERN CC[N@H+](CC(=O)[O-])C1CC(NCc2ccc3c(c2)CCO3)C1 ZINC000263528151 222308202 /nfs/dbraw/zinc/30/82/02/222308202.db2.gz VAWLYHHOZQWATH-UHFFFAOYSA-N 0 0 304.390 1.649 10 10 DDCERN C[C@H]1CN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CCS1 ZINC000130576483 696799336 /nfs/dbraw/zinc/79/93/36/696799336.db2.gz CQXYOUMTKBLYEG-QMMMGPOBSA-N 0 0 309.347 1.867 10 10 DDCERN Cc1ccc(C(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)c(O)c1O ZINC000179524300 407803722 /nfs/dbraw/zinc/80/37/22/407803722.db2.gz YEJVHRCOPNIONE-GXTWGEPZSA-N 0 0 320.389 1.199 10 10 DDCERN CN(Cc1ccccc1O)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000161323506 523380691 /nfs/dbraw/zinc/38/06/91/523380691.db2.gz GSRYGYJWIWVOCP-GFCCVEGCSA-N 0 0 301.350 1.140 10 10 DDCERN O=C([C@@H]1CNC(=O)C1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000117975643 526491119 /nfs/dbraw/zinc/49/11/19/526491119.db2.gz QCHYWBBCTWYYDU-KBPBESRZSA-N 0 0 318.373 1.036 10 10 DDCERN CN1CCO[C@@H](C[NH2+]Cc2cccc(Br)c2[O-])C1 ZINC000105470941 696622423 /nfs/dbraw/zinc/62/24/23/696622423.db2.gz LFHXNNALUWBJEL-NSHDSACASA-N 0 0 315.211 1.575 10 10 DDCERN CCOCCN1CCN(C(=O)c2cccc(O)c2O)C[C@H]1CC ZINC000193074700 697650038 /nfs/dbraw/zinc/65/00/38/697650038.db2.gz SFLMINUOERILPD-CYBMUJFWSA-N 0 0 322.405 1.671 10 10 DDCERN O=C1NCC[C@H]1[NH2+]Cc1cc(Cl)cc(Br)c1[O-] ZINC000708145036 699248868 /nfs/dbraw/zinc/24/88/68/699248868.db2.gz HFRQBVVLBJGJCB-SECBINFHSA-N 0 0 319.586 1.786 10 10 DDCERN CNC(=O)c1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1 ZINC000020120133 182188885 /nfs/dbraw/zinc/18/88/85/182188885.db2.gz ZFMNGYJRJZEZIF-UHFFFAOYSA-N 0 0 304.302 1.178 10 10 DDCERN CCN(CC)C(=O)N1CCN(c2ccc3c(c2)CC(=O)N3)CC1 ZINC000062093632 134805232 /nfs/dbraw/zinc/80/52/32/134805232.db2.gz NKWXAJPKOBJBQX-UHFFFAOYSA-N 0 0 316.405 1.765 10 10 DDCERN COc1ccc(O)c([C@H](C)NC(=O)NCCn2cc(C)cn2)c1 ZINC000118077938 696672251 /nfs/dbraw/zinc/67/22/51/696672251.db2.gz AFUQRJSXCNSLMO-LBPRGKRZSA-N 0 0 318.377 1.966 10 10 DDCERN COc1ccc(N2CCN(C(=O)[C@@H]3CC[C@H](C)O3)CC2)cc1 ZINC000177907205 697418683 /nfs/dbraw/zinc/41/86/83/697418683.db2.gz SGZWWWJEDADERX-BBRMVZONSA-N 0 0 304.390 1.911 10 10 DDCERN CN1C(=O)Cc2cc(N3CCN(C(=O)C(C)(C)C)CC3)ccc21 ZINC000062575997 134810827 /nfs/dbraw/zinc/81/08/27/134810827.db2.gz PCQPTQJUARWSTP-UHFFFAOYSA-N 0 0 315.417 1.900 10 10 DDCERN CCC[C@H]([NH2+]CC(=O)NCc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000185032999 408742558 /nfs/dbraw/zinc/74/25/58/408742558.db2.gz WTVRZFDRXHCDPC-AWEZNQCLSA-N 0 0 307.394 1.212 10 10 DDCERN C[C@H]1CC[C@H](C(=O)NCc2ccc(N3CCOCC3)c(F)c2)O1 ZINC000133224282 696823480 /nfs/dbraw/zinc/82/34/80/696823480.db2.gz LMUWPEUHGNHOBF-BLLLJJGKSA-N 0 0 322.380 1.846 10 10 DDCERN CNC(=O)[C@H](NC(=O)NCc1ccc(N(C)C)c(F)c1)C(C)C ZINC000178408870 697424421 /nfs/dbraw/zinc/42/44/21/697424421.db2.gz IGMOMQHKQRWNSJ-CQSZACIVSA-N 0 0 324.400 1.462 10 10 DDCERN [O-]c1c(F)cc(Br)cc1C[NH2+][C@H]1CCOC[C@@H]1O ZINC000715719943 699276196 /nfs/dbraw/zinc/27/61/96/699276196.db2.gz HKVVWXKPGVUSLA-QWRGUYRKSA-N 0 0 320.158 1.533 10 10 DDCERN COc1ccc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)cc1 ZINC000226297271 201773526 /nfs/dbraw/zinc/77/35/26/201773526.db2.gz JCFANHZMPSTCNJ-UHFFFAOYSA-N 0 0 311.293 1.193 10 10 DDCERN Cc1nc2n(n1)CCC[C@H]2NC(=O)N(C)Cc1ccccc1O ZINC000083740351 192380752 /nfs/dbraw/zinc/38/07/52/192380752.db2.gz IIYRQLKYWVUGLV-CYBMUJFWSA-N 0 0 315.377 1.969 10 10 DDCERN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1CCO ZINC000016904901 182063529 /nfs/dbraw/zinc/06/35/29/182063529.db2.gz XYLDZWUGKZCNHP-YFHOEESVSA-N 0 0 310.356 1.788 10 10 DDCERN Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)cc1 ZINC000237922001 527477853 /nfs/dbraw/zinc/47/78/53/527477853.db2.gz IZJOOKFTSVLQHA-UHFFFAOYSA-N 0 0 312.373 1.682 10 10 DDCERN NC(=O)C1CC([NH2+]Cc2cc(Br)cc(F)c2[O-])C1 ZINC000715747393 699276497 /nfs/dbraw/zinc/27/64/97/699276497.db2.gz UMXDGHACTZEAGG-UHFFFAOYSA-N 0 0 317.158 1.647 10 10 DDCERN COc1cc(CN2CC[C@]([NH3+])(C(=O)[O-])C2)ccc1N1CCCC1 ZINC000067934764 407291400 /nfs/dbraw/zinc/29/14/00/407291400.db2.gz URDDVXHCNMNPGR-QGZVFWFLSA-N 0 0 319.405 1.283 10 10 DDCERN COc1cccc(CN2CCOC[C@H]2c2nc(C)no2)c1O ZINC000188480719 222015032 /nfs/dbraw/zinc/01/50/32/222015032.db2.gz JJNFROCVLCDIGI-LBPRGKRZSA-N 0 0 305.334 1.666 10 10 DDCERN Cc1cc(O)c([C@H]([NH3+])C(=O)[O-])cc1I ZINC000072197103 301369564 /nfs/dbraw/zinc/36/95/64/301369564.db2.gz MGNUPHOPSMAHOG-QMMMGPOBSA-N 0 0 307.087 1.390 10 10 DDCERN CNC(=O)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000005700334 181274228 /nfs/dbraw/zinc/27/42/28/181274228.db2.gz JAYVUJKPTWSQCN-UHFFFAOYSA-N 0 0 308.293 1.147 10 10 DDCERN O=C1CC[N@@H+](Cc2cccc(F)c2[O-])CCC[C@@H](CO)CCN1 ZINC000257185995 407485118 /nfs/dbraw/zinc/48/51/18/407485118.db2.gz YCYUAGQZKWYICT-CYBMUJFWSA-N 0 0 324.396 1.632 10 10 DDCERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000170806503 407510914 /nfs/dbraw/zinc/51/09/14/407510914.db2.gz DFBQOFUOTGPHHF-RISCZKNCSA-N 0 0 307.369 1.870 10 10 DDCERN CNC(=O)[C@@H](NC(=O)NCc1ccc(N(C)C)c(F)c1)C(C)C ZINC000178408859 697424290 /nfs/dbraw/zinc/42/42/90/697424290.db2.gz IGMOMQHKQRWNSJ-AWEZNQCLSA-N 0 0 324.400 1.462 10 10 DDCERN CN(C)S(=O)(=O)c1cc(C[NH+](C)C)c([O-])c2ncccc12 ZINC000584661293 337378330 /nfs/dbraw/zinc/37/83/30/337378330.db2.gz PXQGNMNXFDLMDK-UHFFFAOYSA-N 0 0 309.391 1.252 10 10 DDCERN C[C@H]1CC[C@@H](C(=O)NCc2ccc(N3CCOCC3)c(F)c2)O1 ZINC000133224668 696823761 /nfs/dbraw/zinc/82/37/61/696823761.db2.gz LMUWPEUHGNHOBF-LRDDRELGSA-N 0 0 322.380 1.846 10 10 DDCERN Nc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000171531537 697359432 /nfs/dbraw/zinc/35/94/32/697359432.db2.gz YDOORGGQMKGZHM-UHFFFAOYSA-N 0 0 321.358 1.698 10 10 DDCERN COc1ccc(O)c(CN2CCO[C@@H](Cn3cc(C)cn3)C2)c1 ZINC000180129649 524740199 /nfs/dbraw/zinc/74/01/99/524740199.db2.gz DPFDZXLXCHKZPB-MRXNPFEDSA-N 0 0 317.389 1.807 10 10 DDCERN Cc1nccn1C[C@@H]1CCCN1C(=O)c1cccc(O)c1O ZINC000193127547 408700866 /nfs/dbraw/zinc/70/08/66/408700866.db2.gz RRVXQNVPAYNTBU-LBPRGKRZSA-N 0 0 301.346 1.908 10 10 DDCERN CCOc1ccc(N2CC(=O)N3CCC[C@H](C)N3C(=O)C2)cc1 ZINC000005393098 181238856 /nfs/dbraw/zinc/23/88/56/181238856.db2.gz NIEZKKNMLQZNCK-ZDUSSCGKSA-N 0 0 317.389 1.660 10 10 DDCERN CCc1nc2n(n1)C[C@H](NC(=O)c1ccc(C)c(O)c1O)CC2 ZINC000182451215 408165227 /nfs/dbraw/zinc/16/52/27/408165227.db2.gz NJAMTPWSCIXCPE-SNVBAGLBSA-N 0 0 316.361 1.305 10 10 DDCERN COc1ccc(O)c(CN2CCO[C@@H](Cn3cccn3)C2)c1 ZINC000180128412 524741673 /nfs/dbraw/zinc/74/16/73/524741673.db2.gz WKNZXSKRMWDGIJ-OAHLLOKOSA-N 0 0 303.362 1.498 10 10 DDCERN COc1ccc(O)c(CNC(=O)NCCn2cc(C)cn2)c1 ZINC000118076262 696672273 /nfs/dbraw/zinc/67/22/73/696672273.db2.gz VICGWNFCTKTMMS-UHFFFAOYSA-N 0 0 304.350 1.405 10 10 DDCERN COC(=O)c1c(O)ccc2c1C(=O)c1ccc(C)c(O)c1C2=O ZINC000013334442 290895825 /nfs/dbraw/zinc/89/58/25/290895825.db2.gz VPHNLICITYBTRH-UHFFFAOYSA-N 0 0 312.277 1.968 10 10 biogenic,in-vitro DDCERN CCN1C(=O)/C(=C2\SC(=S)N(CC)C2=O)SC1=S ZINC000004974274 181182398 /nfs/dbraw/zinc/18/23/98/181182398.db2.gz RJJJXLSVFJNCGJ-AATRIKPKSA-N 0 0 318.470 1.958 10 10 DDCERN CNC(=O)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005700332 181273973 /nfs/dbraw/zinc/27/39/73/181273973.db2.gz WBICNOKVLOXFPR-UHFFFAOYSA-N 0 0 308.293 1.147 10 10 DDCERN CCOc1cccc(CN2CC[N@H+](C[C@@H](C)O)[C@H](C)C2)c1O ZINC000120611031 408134773 /nfs/dbraw/zinc/13/47/73/408134773.db2.gz CPEZPBWTCGTQIX-ZIAGYGMSSA-N 0 0 308.422 1.678 10 10 DDCERN CS(=O)(=O)C[C@@H]1CCCN(Cc2cccc(F)c2O)C1 ZINC000294028439 409229213 /nfs/dbraw/zinc/22/92/13/409229213.db2.gz VLXCBUDAAWXGTE-LLVKDONJSA-N 0 0 301.383 1.788 10 10 DDCERN COC(=O)c1ccccc1NC=C1SC(NC(C)=O)=NC1=O ZINC000618255047 422522694 /nfs/dbraw/zinc/52/26/94/422522694.db2.gz OAIXMVXVTAZYIB-XFFZJAGNSA-N 0 0 319.342 1.492 10 10 DDCERN CC(C)[C@@H]([NH2+]Cc1cccc(Br)c1[O-])C(N)=O ZINC000223952870 697763165 /nfs/dbraw/zinc/76/31/65/697763165.db2.gz DDKJBGRRVSXGFC-SNVBAGLBSA-N 0 0 301.184 1.754 10 10 DDCERN COC[C@H](C)C(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000103382420 407337922 /nfs/dbraw/zinc/33/79/22/407337922.db2.gz TWCJGVOJVWXACK-LBPRGKRZSA-N 0 0 310.369 1.561 10 10 DDCERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000171178529 407617435 /nfs/dbraw/zinc/61/74/35/407617435.db2.gz CCXJRBCNJIMZAZ-HUUCEWRRSA-N 0 0 318.373 1.153 10 10 DDCERN CC[C@H]1CN(C(=O)c2ccc(C)c(O)c2O)CCN1CCOC ZINC000182465010 523255746 /nfs/dbraw/zinc/25/57/46/523255746.db2.gz ZHKYKXSSDYUMPC-ZDUSSCGKSA-N 0 0 322.405 1.589 10 10 DDCERN CC(C)c1ccc([C@@H](C)NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000194961779 697726654 /nfs/dbraw/zinc/72/66/54/697726654.db2.gz BEXGPIYBWCMSAQ-SNVBAGLBSA-N 0 0 317.414 1.875 10 10 DDCERN O=C(NCc1ccc(O)cc1O)[C@@H]1OCC[C@@H]1Cn1cccn1 ZINC000910944634 710126225 /nfs/dbraw/zinc/12/62/25/710126225.db2.gz VRWHGGNAUZQOLS-IUODEOHRSA-N 0 0 317.345 1.016 10 10 DDCERN Cc1ccccc1[C@@H](C)NC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000072680430 191213436 /nfs/dbraw/zinc/21/34/36/191213436.db2.gz HTUGSJMYVDHRKU-LLVKDONJSA-N 0 0 301.346 1.580 10 10 DDCERN COc1ccc(/C=C2\SC(=S)N(NC(C)=O)C2=O)cc1 ZINC000001300989 286267572 /nfs/dbraw/zinc/26/75/72/286267572.db2.gz HFMUELHXGBWHTI-XFFZJAGNSA-N 0 0 308.384 1.948 10 10 DDCERN O=C1CC[N@@H+](Cc2cccc(F)c2[O-])CCC[C@H](CO)CCN1 ZINC000257185996 407484459 /nfs/dbraw/zinc/48/44/59/407484459.db2.gz YCYUAGQZKWYICT-ZDUSSCGKSA-N 0 0 324.396 1.632 10 10 DDCERN CCCS(=O)(=O)Nc1ccc(NS(=O)(=O)CCC)cc1 ZINC000111936335 418501383 /nfs/dbraw/zinc/50/13/83/418501383.db2.gz GOJPKSMVMYSBIM-UHFFFAOYSA-N 0 0 320.436 1.990 10 10 DDCERN CN(C)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1[N+](=O)[O-] ZINC000059462325 289407315 /nfs/dbraw/zinc/40/73/15/289407315.db2.gz LXPLKQOVUROORA-UHFFFAOYSA-N 0 0 320.301 1.880 10 10 DDCERN CCOCCN1CCN(C(=O)c2cccc(O)c2O)C[C@@H]1C ZINC000193075454 697649767 /nfs/dbraw/zinc/64/97/67/697649767.db2.gz HJDSUNYGTIQFKP-LBPRGKRZSA-N 0 0 308.378 1.281 10 10 DDCERN COC(=O)CCN1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000005586635 181261073 /nfs/dbraw/zinc/26/10/73/181261073.db2.gz XFMDOLFYFNWMCJ-NTMALXAHSA-N 0 0 308.384 1.846 10 10 DDCERN COc1cc(C=C2SC(=S)NC2=O)ccc1OCC(N)=O ZINC000006580978 181356807 /nfs/dbraw/zinc/35/68/07/181356807.db2.gz CNXJLIFAKPFEQS-BJMVGYQFSA-N 0 0 324.383 1.459 10 10 DDCERN O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1CCO ZINC000016904878 182063601 /nfs/dbraw/zinc/06/36/01/182063601.db2.gz AWJGAQAMABQWOR-WDZFZDKYSA-N 0 0 309.368 1.609 10 10 DDCERN O=C([C@H]1CCCO1)N1CCc2cc(N3CCOCC3)ccc21 ZINC000041121914 134723446 /nfs/dbraw/zinc/72/34/46/134723446.db2.gz GUVOBYRECULRKE-MRXNPFEDSA-N 0 0 302.374 1.591 10 10 DDCERN Cn1nccc1C1CCN(C(=O)c2cccc(O)c2O)CC1 ZINC000193080581 408691737 /nfs/dbraw/zinc/69/17/37/408691737.db2.gz FVBROQZWKXLLKI-UHFFFAOYSA-N 0 0 301.346 1.851 10 10 DDCERN CC(=O)NC1CN(C(=O)NCc2ccc(N3CCCC3)cc2)C1 ZINC000189834535 519648406 /nfs/dbraw/zinc/64/84/06/519648406.db2.gz RVLIYDYJRDKCFQ-UHFFFAOYSA-N 0 0 316.405 1.317 10 10 DDCERN CCC[C@H]([NH2+]CC(=O)N(C)Cc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000185052228 521155239 /nfs/dbraw/zinc/15/52/39/521155239.db2.gz JJGKGUKDLZRZRZ-HNNXBMFYSA-N 0 0 321.421 1.554 10 10 DDCERN O=C1N=C(N2CCN(CCO)CC2)S/C1=C/c1ccccc1 ZINC000020289506 182203176 /nfs/dbraw/zinc/20/31/76/182203176.db2.gz NBSRKEZWTDWSHY-WYMLVPIESA-N 0 0 317.414 1.267 10 10 DDCERN CCc1nc([C@@H]2CN(Cc3cccc(C)c3O)CCO2)n[nH]1 ZINC000183415695 408405409 /nfs/dbraw/zinc/40/54/09/408405409.db2.gz PPZFSZILMJQMFP-ZDUSSCGKSA-N 0 0 302.378 1.955 10 10 DDCERN CCc1nc([C@@H]2CN(Cc3cccc(OC)c3O)CCO2)n[nH]1 ZINC000129107508 522141211 /nfs/dbraw/zinc/14/12/11/522141211.db2.gz BJGASIAKYOGENJ-ZDUSSCGKSA-N 0 0 318.377 1.655 10 10 DDCERN CCN(CCC[NH2+]Cc1cccc(F)c1[O-])S(C)(=O)=O ZINC000165031871 408808224 /nfs/dbraw/zinc/80/82/24/408808224.db2.gz BIGZYZKMYIEBIL-UHFFFAOYSA-N 0 0 304.387 1.293 10 10 DDCERN Cc1ccc(C(=O)N2CC[C@H](c3cnn(C)c3)C2)c(O)c1O ZINC000182458640 526129819 /nfs/dbraw/zinc/12/98/19/526129819.db2.gz WQXCMTODIDIFQJ-NSHDSACASA-N 0 0 301.346 1.769 10 10 DDCERN CN1CCO[C@H](C[NH2+]Cc2cccc(Br)c2[O-])C1 ZINC000105470938 696622542 /nfs/dbraw/zinc/62/25/42/696622542.db2.gz LFHXNNALUWBJEL-LLVKDONJSA-N 0 0 315.211 1.575 10 10 DDCERN COc1cccc(CN2CCOC[C@@H]2c2nc(C)no2)c1O ZINC000188480744 222014559 /nfs/dbraw/zinc/01/45/59/222014559.db2.gz JJNFROCVLCDIGI-GFCCVEGCSA-N 0 0 305.334 1.666 10 10 DDCERN Cc1ccc(C(=O)N2CC(NC(=O)C3CCC3)C2)c(O)c1O ZINC000189225279 526081312 /nfs/dbraw/zinc/08/13/12/526081312.db2.gz ZYFQJCJMPXABCQ-UHFFFAOYSA-N 0 0 304.346 1.147 10 10 DDCERN CC(=O)N[C@H]1CCCN(C(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000127673888 696773174 /nfs/dbraw/zinc/77/31/74/696773174.db2.gz KVPOSWRCTHCDJN-HNNXBMFYSA-N 0 0 318.421 1.563 10 10 DDCERN COc1cc(CN2CC[C@@]([NH3+])(C(=O)[O-])C2)ccc1N1CCCC1 ZINC000067934765 184491189 /nfs/dbraw/zinc/49/11/89/184491189.db2.gz URDDVXHCNMNPGR-KRWDZBQOSA-N 0 0 319.405 1.283 10 10 DDCERN CN(C)c1ccc(CN2CCO[C@@H](Cn3cccn3)C2)cc1 ZINC000122144214 408258350 /nfs/dbraw/zinc/25/83/50/408258350.db2.gz HKIHEDKJXXLSOH-QGZVFWFLSA-N 0 0 300.406 1.850 10 10 DDCERN C[C@@H](NC(=O)c1cccc(O)c1O)c1nnc2n1CCCC2 ZINC000193137373 222145592 /nfs/dbraw/zinc/14/55/92/222145592.db2.gz JULQKKGESUFMNW-SECBINFHSA-N 0 0 302.334 1.517 10 10 DDCERN CCOC(=O)N1CCN(/C=C2\SC(=S)N(C)C2=O)CC1 ZINC000618254731 422522875 /nfs/dbraw/zinc/52/28/75/422522875.db2.gz HLEYSIGYLSEUIJ-HJWRWDBZSA-N 0 0 315.420 1.092 10 10 DDCERN C[C@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccc(Cl)cc1 ZINC000060865231 184157376 /nfs/dbraw/zinc/15/73/76/184157376.db2.gz HPZSRKUUMBCWDX-VIFPVBQESA-N 0 0 321.764 1.925 10 10 DDCERN Oc1ccc2c(c1)OC[C@](O)(Cc1ccc(O)c(O)c1)[C@H]2O ZINC000013481874 406863067 /nfs/dbraw/zinc/86/30/67/406863067.db2.gz MPGFEHZDABUJFR-JKSUJKDBSA-N 0 0 304.298 1.203 10 10 biogenic,in-vitro DDCERN COC(=O)[C@H]1C[C@@H]1C(=O)NCc1ccc2c(c1)CCCN2C ZINC000170772049 407499849 /nfs/dbraw/zinc/49/98/49/407499849.db2.gz WDSOLKJIMZZUKD-KBPBESRZSA-N 0 0 302.374 1.494 10 10 DDCERN Cn1c(I)c(O)c2cc(O)c(O)cc21 ZINC000089203725 294158717 /nfs/dbraw/zinc/15/87/17/294158717.db2.gz MHUCMWKSJQEHPJ-UHFFFAOYSA-N 0 0 305.071 1.900 10 10 DDCERN CC(NCCO)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000095482940 185373985 /nfs/dbraw/zinc/37/39/85/185373985.db2.gz XFKKTGWSKMDNHF-UKTHLTGXSA-N 0 0 316.386 1.875 10 10 DDCERN Nc1nc(C(=O)C(=O)c2ccc(F)cc2F)ccc1[N+](=O)[O-] ZINC000168518511 354251215 /nfs/dbraw/zinc/25/12/15/354251215.db2.gz IDRVENNTTRUPGN-UHFFFAOYSA-N 0 0 307.212 1.916 10 10 DDCERN C/C(NN1CCOCC1)=C1/C(C)=NN(c2ccc(F)cc2)C1=O ZINC000017054544 182072275 /nfs/dbraw/zinc/07/22/75/182072275.db2.gz ZKVLKATURQDDCU-RVDMUPIBSA-N 0 0 318.352 1.659 10 10 DDCERN CCn1cnnc1[C@@H]1CCCN(C(=O)c2cccc(O)c2O)C1 ZINC000187079442 407819782 /nfs/dbraw/zinc/81/97/82/407819782.db2.gz CHHUIELGVOQQCT-LLVKDONJSA-N 0 0 316.361 1.729 10 10 DDCERN COc1ccc(O)c(CN2CCO[C@@H](c3nnc(C)[nH]3)C2)c1 ZINC000180612542 407903467 /nfs/dbraw/zinc/90/34/67/407903467.db2.gz UHUDBRHAHKPEDZ-CQSZACIVSA-N 0 0 304.350 1.401 10 10 DDCERN CN(C)c1ccc(CNC(=O)N[C@@H]2CCCn3ncnc32)cc1 ZINC000176831660 408454368 /nfs/dbraw/zinc/45/43/68/408454368.db2.gz JEEJZPRZEXJYLM-CQSZACIVSA-N 0 0 314.393 1.678 10 10 DDCERN CC[C@@H]1CN(C(=O)c2cccc(O)c2O)CCN1CCOC ZINC000193075601 408690058 /nfs/dbraw/zinc/69/00/58/408690058.db2.gz PSVNAACHEUWXNY-GFCCVEGCSA-N 0 0 308.378 1.281 10 10 DDCERN CCOC(=O)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1N ZINC000091365812 276298694 /nfs/dbraw/zinc/29/86/94/276298694.db2.gz PZJNAHYIUDDCHH-UHFFFAOYSA-N 0 0 319.313 1.665 10 10 DDCERN COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C ZINC000013351457 181846021 /nfs/dbraw/zinc/84/60/21/181846021.db2.gz VURIGNDVTSFLOU-SNVBAGLBSA-N 0 0 311.334 1.707 10 10 DDCERN CC(=O)N1CCc2cc(N3CCN(c4ncccn4)CC3)ccc21 ZINC000071702483 191010281 /nfs/dbraw/zinc/01/02/81/191010281.db2.gz FHZNXKOLZIESBE-UHFFFAOYSA-N 0 0 323.400 1.712 10 10 DDCERN O=C(O[C@@H]1COc2ccccc2C1)c1cc(O)c(O)c(O)c1 ZINC000006583253 181357073 /nfs/dbraw/zinc/35/70/73/181357073.db2.gz DHZFJGMXZNYFJY-NSHDSACASA-N 0 0 302.282 1.964 10 10 DDCERN COc1cc(O)c2c(c1)C(=O)c1c(O)c(C)cc(O)c1C2=O ZINC000014760938 406877323 /nfs/dbraw/zinc/87/73/23/406877323.db2.gz VUUONEBXXLQCQX-UHFFFAOYSA-N 0 0 300.266 1.896 10 10 biogenic,in-vitro DDCERN CCn1c(C)nnc1CN(C)c1ccc(OCC(=O)OC)cc1 ZINC000183794858 408490426 /nfs/dbraw/zinc/49/04/26/408490426.db2.gz BVIHDZDFBALGEM-UHFFFAOYSA-N 0 0 318.377 1.795 10 10 DDCERN CNC(=O)c1ccc(NCc2ccc(N3CC=CC3)cc2)nn1 ZINC000301455741 410723261 /nfs/dbraw/zinc/72/32/61/410723261.db2.gz WJJPNXYHIYCASP-UHFFFAOYSA-N 0 0 309.373 1.825 10 10 DDCERN O=C1C[C@@H](c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21 ZINC000004096948 560194283 /nfs/dbraw/zinc/19/42/83/560194283.db2.gz USQXPEWRYWRRJD-LBPRGKRZSA-N 0 0 304.254 1.921 10 10 in-vitro DDCERN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000194861587 697724056 /nfs/dbraw/zinc/72/40/56/697724056.db2.gz ZVCMDBSURNTYFF-HNNXBMFYSA-N 0 0 315.417 1.771 10 10 DDCERN CCOC(=O)C(=O)Nc1cc(N2CCOCC2)ccc1OC ZINC000140708418 354137648 /nfs/dbraw/zinc/13/76/48/354137648.db2.gz GXOFVCIBBISYBA-UHFFFAOYSA-N 0 0 308.334 1.033 10 10 DDCERN CN(C)c1ccc(CN2CCO[C@H](Cn3cccn3)C2)cc1 ZINC000122143948 408256658 /nfs/dbraw/zinc/25/66/58/408256658.db2.gz HKIHEDKJXXLSOH-KRWDZBQOSA-N 0 0 300.406 1.850 10 10 DDCERN CCc1nc([C@@H]2CN(Cc3cc(OC)ccc3O)CCO2)n[nH]1 ZINC000183415974 408404509 /nfs/dbraw/zinc/40/45/09/408404509.db2.gz CZZAXMZAZYSHFA-AWEZNQCLSA-N 0 0 318.377 1.655 10 10 DDCERN C/C(NN1CCN(C)CC1)=C1/C(C)=NN(c2ccccc2)C1=O ZINC000017052480 182070402 /nfs/dbraw/zinc/07/04/02/182070402.db2.gz QUADOTUFXCAKRG-DTQAZKPQSA-N 0 0 313.405 1.435 10 10 DDCERN CCOC(=O)c1sc2nc(N)c(C(=O)OCC)cc2c1N ZINC000059370697 184137674 /nfs/dbraw/zinc/13/76/74/184137674.db2.gz ZHJMXCWGQUWUON-UHFFFAOYSA-N 0 0 309.347 1.814 10 10 DDCERN C[C@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1cccc(Cl)c1 ZINC000060865104 184157506 /nfs/dbraw/zinc/15/75/06/184157506.db2.gz FQSXDGXVMSNBIS-VIFPVBQESA-N 0 0 321.764 1.925 10 10 DDCERN COc1cccc(CN2CCO[C@@H](Cn3cc(C)cn3)C2)c1O ZINC000122459949 407301624 /nfs/dbraw/zinc/30/16/24/407301624.db2.gz WMBZMHWVJOBRPV-OAHLLOKOSA-N 0 0 317.389 1.807 10 10 DDCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CC[C@@H](N2CCOCC2)C1 ZINC000181129214 407957490 /nfs/dbraw/zinc/95/74/90/407957490.db2.gz JSNSLHQMUZJOKM-KWEXDPCDSA-N 0 0 318.373 1.044 10 10 DDCERN COC(=O)c1cc(CNC(=O)Cc2ccc(N)cc2)oc1C ZINC000262619473 222286565 /nfs/dbraw/zinc/28/65/65/222286565.db2.gz IAADDMZUTOCUDP-UHFFFAOYSA-N 0 0 302.330 1.816 10 10 DDCERN COCCN1CCN(C(=O)c2ccc(C)c(O)c2O)C[C@H]1C ZINC000182464687 697475663 /nfs/dbraw/zinc/47/56/63/697475663.db2.gz VYHKCOYFMLXDJV-GFCCVEGCSA-N 0 0 308.378 1.199 10 10 DDCERN C[C@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1Cl ZINC000060865100 184157293 /nfs/dbraw/zinc/15/72/93/184157293.db2.gz XOLLDKDQUYRRRX-VIFPVBQESA-N 0 0 321.764 1.925 10 10 DDCERN CCCN(Cc1ccccc1O)C(=O)NC[C@H]1CN(C)CCO1 ZINC000108930513 407393340 /nfs/dbraw/zinc/39/33/40/407393340.db2.gz IOBXEVCHDGUKCB-HNNXBMFYSA-N 0 0 321.421 1.644 10 10 DDCERN CCCCN1CCOC[C@H]1C(=O)NCc1ccc(N(C)C)cc1 ZINC000184192605 408566282 /nfs/dbraw/zinc/56/62/82/408566282.db2.gz KDTTUKRGMAUUKG-KRWDZBQOSA-N 0 0 319.449 1.870 10 10 DDCERN CC[N@H+](CC(=O)[O-])C1CC(NC(=O)NCc2ccccc2O)C1 ZINC000263455204 222308218 /nfs/dbraw/zinc/30/82/18/222308218.db2.gz HFDWPJSSTYODGS-UHFFFAOYSA-N 0 0 321.377 1.129 10 10 DDCERN COC(=O)CCCCOc1ccc(N(CCO)CCO)cc1 ZINC000584643875 490356209 /nfs/dbraw/zinc/35/62/09/490356209.db2.gz SRVBRGMLMRZVLN-UHFFFAOYSA-N 0 0 311.378 1.200 10 10 DDCERN C[C@@H](NC=C1C(=O)NC(=S)NC1=O)c1cccc(Cl)c1 ZINC000048392279 696211415 /nfs/dbraw/zinc/21/14/15/696211415.db2.gz ZQFAYMDOKHJBEJ-SSDOTTSWSA-N 0 0 309.778 1.405 10 10 DDCERN CNC(=O)[C@@H]1CCCN1C(=O)NCc1ccc(N(C)C)cc1 ZINC000127465730 696771395 /nfs/dbraw/zinc/77/13/95/696771395.db2.gz ZVXPKVQRMOANKU-AWEZNQCLSA-N 0 0 304.394 1.173 10 10 DDCERN Cc1ccc(C(=O)N2CCC[C@@H]2Cn2ccnc2)c(O)c1O ZINC000182565934 697476767 /nfs/dbraw/zinc/47/67/67/697476767.db2.gz FAFGEGHARRCKRX-GFCCVEGCSA-N 0 0 301.346 1.908 10 10 DDCERN CN(Cc1ccccc1O)C(=O)N[C@H]1CCCn2ncnc21 ZINC000176609481 408401153 /nfs/dbraw/zinc/40/11/53/408401153.db2.gz JQMIWAHMAUIRIG-LBPRGKRZSA-N 0 0 301.350 1.660 10 10 DDCERN N=C1/C(=C/c2ccco2)C(=O)N=C2SC(N3CCCC3)=NN21 ZINC000041084906 295023361 /nfs/dbraw/zinc/02/33/61/295023361.db2.gz WPXJRCWWHBLETK-AALLTECHSA-N 0 0 315.358 1.952 10 10 DDCERN CCN(CC)c1ccc(CNC(=O)N2CC(NC(C)=O)C2)cc1 ZINC000189906521 520898860 /nfs/dbraw/zinc/89/88/60/520898860.db2.gz GIXXAGSQAOCWOA-UHFFFAOYSA-N 0 0 318.421 1.563 10 10 DDCERN CN(C)c1ccc(CN(C)C(=O)NCC(=O)NCC2CC2)cc1 ZINC000182039075 522165262 /nfs/dbraw/zinc/16/52/62/522165262.db2.gz BYTWBMZJOSWEOM-UHFFFAOYSA-N 0 0 318.421 1.420 10 10 DDCERN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc(C)c(O)c1O ZINC000182575277 527189417 /nfs/dbraw/zinc/18/94/17/527189417.db2.gz OJSHUMUAGDOARO-LLVKDONJSA-N 0 0 302.334 1.571 10 10 DDCERN O=C1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)c(O)c1 ZINC000014758407 560225429 /nfs/dbraw/zinc/22/54/29/560225429.db2.gz BTLMXNHNFFXBHW-MRXNPFEDSA-N 0 0 302.282 1.352 10 10 biogenic,in-vitro DDCERN CC(C)c1ccc([C@H](C)NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000060864637 696314418 /nfs/dbraw/zinc/31/44/18/696314418.db2.gz BEXGPIYBWCMSAQ-JTQLQIEISA-N 0 0 317.414 1.875 10 10 DDCERN CCOCCN1CCN(C(=O)c2cccc(O)c2O)C[C@H]1C ZINC000193075463 697649913 /nfs/dbraw/zinc/64/99/13/697649913.db2.gz HJDSUNYGTIQFKP-GFCCVEGCSA-N 0 0 308.378 1.281 10 10 DDCERN CN(C)c1ccc(CNC(=O)NC[C@@H]2CN(C)CCO2)cc1F ZINC000104798738 194042508 /nfs/dbraw/zinc/04/25/08/194042508.db2.gz XMBIRZBSOWILFH-CYBMUJFWSA-N 0 0 324.400 1.022 10 10 DDCERN O=C(c1cccc(O)c1O)N1CCCN(c2cccnn2)CC1 ZINC000187107725 407821374 /nfs/dbraw/zinc/82/13/74/407821374.db2.gz BQYNQISPIPVNEI-UHFFFAOYSA-N 0 0 314.345 1.240 10 10 DDCERN O=C([C@H]1CNC(=O)C1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000117975637 407876200 /nfs/dbraw/zinc/87/62/00/407876200.db2.gz QCHYWBBCTWYYDU-KGLIPLIRSA-N 0 0 318.373 1.036 10 10 DDCERN CC[C@@H](O)CN1CCN(Cc2cc(F)cc(C(C)=O)c2O)CC1 ZINC000175682903 408184735 /nfs/dbraw/zinc/18/47/35/408184735.db2.gz BYZYWCFWTQDTJL-OAHLLOKOSA-N 0 0 324.396 1.622 10 10 DDCERN CCc1nnc([C@@H]2CN(Cc3cc(F)ccc3O)CCO2)[nH]1 ZINC000183262029 408365129 /nfs/dbraw/zinc/36/51/29/408365129.db2.gz AYVJERIYLDGUGT-ZDUSSCGKSA-N 0 0 306.341 1.785 10 10 DDCERN COc1ccc(O)c(CN2CCOC[C@H]2c2nc(C)no2)c1 ZINC000188467576 222014431 /nfs/dbraw/zinc/01/44/31/222014431.db2.gz CMBXTDXAWCDNDG-ZDUSSCGKSA-N 0 0 305.334 1.666 10 10 DDCERN CC(C)CC(=O)N[C@H](C(=O)NCc1ccc(O)c(O)c1)C(C)C ZINC000182549600 519601930 /nfs/dbraw/zinc/60/19/30/519601930.db2.gz XKAQXTXZRZMXPF-INIZCTEOSA-N 0 0 322.405 1.901 10 10 DDCERN CC(C)c1nnc2n1C[C@@H](NC(=O)c1cccc(O)c1O)CC2 ZINC000192999450 408679338 /nfs/dbraw/zinc/67/93/38/408679338.db2.gz FDZKQTAYQREZHV-JTQLQIEISA-N 0 0 316.361 1.558 10 10 DDCERN COc1ccc2c(c1O)[C@]13CC[N@H+](C)[C@H](C2)[C@@H]1CC(=O)C(=O)C3 ZINC000166281700 408815831 /nfs/dbraw/zinc/81/58/31/408815831.db2.gz VBRAXSRJRNKGSF-IUUKEHGRSA-N 0 0 315.369 1.447 10 10 DDCERN CCc1nnc(CN(C)c2ccc(OCC(=O)OC)cc2)n1C ZINC000183811088 408494981 /nfs/dbraw/zinc/49/49/81/408494981.db2.gz ZACYYTATLXUHMM-UHFFFAOYSA-N 0 0 318.377 1.566 10 10 DDCERN COC[C@@H](C)C(=O)N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC000177288570 408572967 /nfs/dbraw/zinc/57/29/67/408572967.db2.gz HRPNNALFKVPIAT-GFCCVEGCSA-N 0 0 310.369 1.765 10 10 DDCERN CCN(CC)c1ccc([C@H]2NC(=O)[C@@H]3COCCN32)cc1F ZINC000093885459 520923534 /nfs/dbraw/zinc/92/35/34/520923534.db2.gz WYXWVSBYRKBVON-GJZGRUSLSA-N 0 0 307.369 1.501 10 10 DDCERN Nc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000171531541 697359382 /nfs/dbraw/zinc/35/93/82/697359382.db2.gz LGILYRWJYUNENE-UHFFFAOYSA-N 0 0 321.358 1.698 10 10 DDCERN CC(C)Oc1ccc(N(C)C[C@@H](O)CN2CCCC2=O)cc1 ZINC000191580994 697610634 /nfs/dbraw/zinc/61/06/34/697610634.db2.gz WTJZZRGCGANONT-OAHLLOKOSA-N 0 0 306.406 1.893 10 10 DDCERN COc1ccccc1/C=C1\SC(=S)N(NC(C)=O)C1=O ZINC000005726201 181277205 /nfs/dbraw/zinc/27/72/05/181277205.db2.gz KUQKCFMOHXDZFR-XFFZJAGNSA-N 0 0 308.384 1.948 10 10 DDCERN COC(=O)C1=C(C)NC(=O)/C1=C/c1cccc(OC)c1OC ZINC000005824244 181287196 /nfs/dbraw/zinc/28/71/96/181287196.db2.gz WTDMCNXHWZDIAL-DHZHZOJOSA-N 0 0 303.314 1.664 10 10 DDCERN C[C@@H](NC(=O)c1ccco1)C(=O)NCCc1ccc(O)c(O)c1 ZINC000098074629 193782920 /nfs/dbraw/zinc/78/29/20/193782920.db2.gz BZSPRHNGXCMEIN-SNVBAGLBSA-N 0 0 318.329 1.168 10 10 DDCERN C[C@@H](NC(=O)c1ccco1)C(=O)N(C)Cc1ccccc1O ZINC000053914721 407176108 /nfs/dbraw/zinc/17/61/08/407176108.db2.gz WVRSDHYFRTVGFL-LLVKDONJSA-N 0 0 302.330 1.762 10 10 DDCERN CCN(CC)c1ccc(CNC(=O)[C@@H](C)NC(N)=O)cc1F ZINC000066841411 407260082 /nfs/dbraw/zinc/26/00/82/407260082.db2.gz BHUFNEUZVZCZIS-SNVBAGLBSA-N 0 0 310.373 1.345 10 10 DDCERN COCCN1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)C[C@H]1C ZINC000181096143 523836934 /nfs/dbraw/zinc/83/69/34/523836934.db2.gz MAGNPEWMXNWUDB-DIECRNLCSA-N 0 0 320.389 1.290 10 10 DDCERN CNC(=O)[C@H]1CCCN1C(=O)NCc1ccc(N(C)C)cc1 ZINC000127465965 696771451 /nfs/dbraw/zinc/77/14/51/696771451.db2.gz ZVXPKVQRMOANKU-CQSZACIVSA-N 0 0 304.394 1.173 10 10 DDCERN CCOCCN1CCN(C(=O)c2ccc(C)c(O)c2O)C[C@H]1C ZINC000182464528 697475571 /nfs/dbraw/zinc/47/55/71/697475571.db2.gz SLCJQTOEUGXFCW-CYBMUJFWSA-N 0 0 322.405 1.589 10 10 DDCERN CN1C[C@@H](C[NH2+]Cc2cccc(Br)c2[O-])CC1=O ZINC000723598731 699321620 /nfs/dbraw/zinc/32/16/20/699321620.db2.gz CTNWCYPAGAYTNL-SECBINFHSA-N 0 0 313.195 1.723 10 10 DDCERN C[C@@H]1COC[C@@H](C)N1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000172552922 407835661 /nfs/dbraw/zinc/83/56/61/407835661.db2.gz GEPWNEZGVAHHLI-HUUCEWRRSA-N 0 0 319.449 1.820 10 10 DDCERN Cc1ccc(C(=O)N[C@H](C)c2nnc3n2CCCC3)c(O)c1O ZINC000182819070 408257095 /nfs/dbraw/zinc/25/70/95/408257095.db2.gz BCVJZRNJINICJR-SNVBAGLBSA-N 0 0 316.361 1.825 10 10 DDCERN Cc1cnn(C[C@@H]2CN(Cc3cc(F)ccc3O)CCO2)c1 ZINC000180117582 526264645 /nfs/dbraw/zinc/26/46/45/526264645.db2.gz UQZFFTFOFWVFRX-HNNXBMFYSA-N 0 0 305.353 1.937 10 10 DDCERN O=C(CCN1C(=O)CSC1=S)Nc1ccc2c(c1)OCO2 ZINC000045922051 526479785 /nfs/dbraw/zinc/47/97/85/526479785.db2.gz AWLKUZVBVYUCHA-UHFFFAOYSA-N 0 0 324.383 1.604 10 10 DDCERN COc1ccc(N(C)C[C@H](O)CN2CCCC2=O)c(OC)c1 ZINC000132056407 696810920 /nfs/dbraw/zinc/81/09/20/696810920.db2.gz SMGZNIQTVMMXGN-LBPRGKRZSA-N 0 0 308.378 1.123 10 10 DDCERN CC(=O)NC1CN(C(=O)c2cc(C)n(-c3ccccn3)c2C)C1 ZINC000190475617 697592079 /nfs/dbraw/zinc/59/20/79/697592079.db2.gz DEYUWRQJXIJTKM-UHFFFAOYSA-N 0 0 312.373 1.450 10 10 DDCERN CCc1nc2n(n1)C[C@@H](NC(=O)c1ccc(C)c(O)c1O)CC2 ZINC000182451238 408164809 /nfs/dbraw/zinc/16/48/09/408164809.db2.gz NJAMTPWSCIXCPE-JTQLQIEISA-N 0 0 316.361 1.305 10 10 DDCERN CCc1nnc([C@H]2CN(Cc3cc(F)ccc3O)CCO2)[nH]1 ZINC000183262049 408366254 /nfs/dbraw/zinc/36/62/54/408366254.db2.gz AYVJERIYLDGUGT-CYBMUJFWSA-N 0 0 306.341 1.785 10 10 DDCERN O=C(c1cccc(O)c1O)N1CCC[C@H](Cn2cncn2)C1 ZINC000193081347 408692679 /nfs/dbraw/zinc/69/26/79/408692679.db2.gz LNFQVOIBUBBPSB-NSHDSACASA-N 0 0 302.334 1.242 10 10 DDCERN Cc1cc(C(=O)CNS(C)(=O)=O)c(C)n1-c1ccccc1 ZINC000584653722 422301183 /nfs/dbraw/zinc/30/11/83/422301183.db2.gz LZXULEUWDGHJLF-UHFFFAOYSA-N 0 0 306.387 1.826 10 10 DDCERN COC(=O)[C@H]1C[C@@H]1C(=O)NCCCSc1nccs1 ZINC000114374182 696660442 /nfs/dbraw/zinc/66/04/42/696660442.db2.gz LIFGZDDFORVQBJ-IUCAKERBSA-N 0 0 300.405 1.551 10 10 DDCERN COc1cccc(CNC(=O)[C@@H](C)NC(=O)c2ccco2)c1O ZINC000105652922 194117906 /nfs/dbraw/zinc/11/79/06/194117906.db2.gz CSDPXIAOJPXFOD-SNVBAGLBSA-N 0 0 318.329 1.429 10 10 DDCERN CCN(CC)c1ccc([C@H]2NC(=O)[C@H]3COCCN32)cc1F ZINC000093885457 407202216 /nfs/dbraw/zinc/20/22/16/407202216.db2.gz WYXWVSBYRKBVON-CABCVRRESA-N 0 0 307.369 1.501 10 10 DDCERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000170806505 407512928 /nfs/dbraw/zinc/51/29/28/407512928.db2.gz DFBQOFUOTGPHHF-FZMZJTMJSA-N 0 0 307.369 1.870 10 10 DDCERN O=C(c1cccc(O)c1O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000187191893 407831999 /nfs/dbraw/zinc/83/19/99/407831999.db2.gz NTKCNONRLPEWAQ-GFCCVEGCSA-N 0 0 300.314 1.786 10 10 DDCERN Cc1cnn(CCNC(=O)NCc2ccc(N(C)C)cc2)c1 ZINC000117951599 407871593 /nfs/dbraw/zinc/87/15/93/407871593.db2.gz HRTUZOQNHWSFJB-UHFFFAOYSA-N 0 0 301.394 1.757 10 10 DDCERN COC(=O)/C=C/c1ccc(N2CC[C@H](C)[C@H](O)C2)c([N+](=O)[O-])c1 ZINC000301960048 410837421 /nfs/dbraw/zinc/83/74/21/410837421.db2.gz PYFCZBNXPZEDGT-YZFRKGMMSA-N 0 0 320.345 1.988 10 10 DDCERN COC(=O)COc1ccc(N(C)Cc2nnnn2C(C)C)cc1 ZINC000183792670 697494169 /nfs/dbraw/zinc/49/41/69/697494169.db2.gz IKWFWYHPECSGGT-UHFFFAOYSA-N 0 0 319.365 1.442 10 10 DDCERN CC(=O)N[C@@H](Nc1ccc(N)cc1)C(=O)NCc1ccccc1 ZINC000026673331 352210439 /nfs/dbraw/zinc/21/04/39/352210439.db2.gz GWQXSHUFSBHJOK-INIZCTEOSA-N 0 0 312.373 1.459 10 10 DDCERN C[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccc(F)c(F)c1 ZINC000072680449 191213736 /nfs/dbraw/zinc/21/37/36/191213736.db2.gz BWBYDVBTMOJSPZ-MRVPVSSYSA-N 0 0 323.299 1.550 10 10 DDCERN CC(C)(Br)C(=O)NCCc1ccc(O)c(O)c1 ZINC000117383536 353994535 /nfs/dbraw/zinc/99/45/35/353994535.db2.gz YZHVKNUUVCDPAU-UHFFFAOYSA-N 0 0 302.168 1.930 10 10 DDCERN CC(C)[C@H](C)NC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000128943112 519813115 /nfs/dbraw/zinc/81/31/15/519813115.db2.gz QEYXJGMPTZPRRO-VIFPVBQESA-N 0 0 300.380 1.538 10 10 DDCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CC(NC(=O)C2CCC2)C1 ZINC000189228820 527611934 /nfs/dbraw/zinc/61/19/34/527611934.db2.gz QOSMIPQSUOSFMG-FNORWQNLSA-N 0 0 316.357 1.238 10 10 DDCERN COC[C@H](C)C(=O)N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC000177288551 408573449 /nfs/dbraw/zinc/57/34/49/408573449.db2.gz HRPNNALFKVPIAT-LBPRGKRZSA-N 0 0 310.369 1.765 10 10 DDCERN CCC[C@@H]([NH2+]CC(=O)N(C)Cc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000185052249 408746648 /nfs/dbraw/zinc/74/66/48/408746648.db2.gz JJGKGUKDLZRZRZ-OAHLLOKOSA-N 0 0 321.421 1.554 10 10 DDCERN COc1c(O)c(C)c(O)c2c1C(=O)c1c(O)cccc1C2=O ZINC000014760873 406877898 /nfs/dbraw/zinc/87/78/98/406877898.db2.gz XALWFFABZJVCTO-UHFFFAOYSA-N 0 0 300.266 1.896 10 10 DDCERN CN(C)c1ccc(CNC(=O)N[C@@H]2CCc3ncnn3C2)cc1 ZINC000112712257 407437181 /nfs/dbraw/zinc/43/71/81/407437181.db2.gz SWLXCIHFILKICX-CYBMUJFWSA-N 0 0 314.393 1.158 10 10 DDCERN CCc1nc([C@H]2CN(Cc3cc(C)ccc3O)CCO2)n[nH]1 ZINC000129140359 522140045 /nfs/dbraw/zinc/14/00/45/522140045.db2.gz SNFKPQVAOHDWGU-CQSZACIVSA-N 0 0 302.378 1.955 10 10 DDCERN CO[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)c(O)c1 ZINC000013341365 285888031 /nfs/dbraw/zinc/88/80/31/285888031.db2.gz HHDPKXQKOWHDNA-IAGOWNOFSA-N 0 0 318.325 1.857 10 10 biogenic,in-vitro DDCERN Nc1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1 ZINC000008031006 406774254 /nfs/dbraw/zinc/77/42/54/406774254.db2.gz JKJRUGOMCAGNQY-UHFFFAOYSA-N 0 0 323.443 1.841 10 10 DDCERN COCCN1CCN(Cc2cc(F)cc(C(C)=O)c2O)C[C@@H]1C ZINC000175646653 408178764 /nfs/dbraw/zinc/17/87/64/408178764.db2.gz FCWUBRFRGJXUCD-LBPRGKRZSA-N 0 0 324.396 1.886 10 10 DDCERN CS(=O)(=O)CC1CCN(Cc2cccc(F)c2O)CC1 ZINC000292744207 409041088 /nfs/dbraw/zinc/04/10/88/409041088.db2.gz HVUMKQCHQHOZDG-UHFFFAOYSA-N 0 0 301.383 1.788 10 10 DDCERN COc1ccc(N(C)C[C@@H](O)CN2CCCC2=O)c(OC)c1 ZINC000132056674 696810872 /nfs/dbraw/zinc/81/08/72/696810872.db2.gz SMGZNIQTVMMXGN-GFCCVEGCSA-N 0 0 308.378 1.123 10 10 DDCERN COC(=O)/C=C1/SC(Cc2ccc([N+](=O)[O-])cc2)=NC1=O ZINC000008205209 352132013 /nfs/dbraw/zinc/13/20/13/352132013.db2.gz YNDMSNJKGPBAIM-JXMROGBWSA-N 0 0 306.299 1.866 10 10 DDCERN CC(NN1CCOCC1)=C1C(C)=NN(c2ccccc2)C1=O ZINC000017024952 182068278 /nfs/dbraw/zinc/06/82/78/182068278.db2.gz YKJMHHHIIDSMLR-NTCAYCPXSA-N 0 0 300.362 1.520 10 10 DDCERN Nc1ccc(NC(=O)Cn2cc(Br)ccc2=O)cc1 ZINC000019282793 182111543 /nfs/dbraw/zinc/11/15/43/182111543.db2.gz UTKJLRDRLRDSTI-UHFFFAOYSA-N 0 0 322.162 1.832 10 10 DDCERN CC(=O)NC1=NC(=O)C(=CNc2ccc(NC(C)=O)cc2)S1 ZINC000618255056 422523220 /nfs/dbraw/zinc/52/32/20/422523220.db2.gz OKLMUZTZZMZMOK-GHXNOFRVSA-N 0 0 318.358 1.664 10 10 DDCERN CCOC(=O)CC1=NNC(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000040177417 183044341 /nfs/dbraw/zinc/04/43/41/183044341.db2.gz RJYNGDJFGBMQNF-FLIBITNWSA-N 0 0 318.289 1.330 10 10 DDCERN Nc1ccc(O)c2c1C(=O)c1c(O)cc(Cl)c(N)c1C2=O ZINC000005420589 406732467 /nfs/dbraw/zinc/73/24/67/406732467.db2.gz SIRMWLMEYFPGAD-UHFFFAOYSA-N 0 0 304.689 1.691 10 10 aggregator DDCERN Cc1ccc(C(=O)N2CCC[C@@H](Cn3cncn3)C2)c(O)c1O ZINC000182481596 408175688 /nfs/dbraw/zinc/17/56/88/408175688.db2.gz XXNLETFIUDDHPY-GFCCVEGCSA-N 0 0 316.361 1.550 10 10 DDCERN CNc1cc(C(=O)OC)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000022007820 277302002 /nfs/dbraw/zinc/30/20/02/277302002.db2.gz ZYQDRDWRKZYTFL-UHFFFAOYSA-N 0 0 310.309 1.873 10 10 DDCERN COc1cccc(CNC(=O)N[C@H]2CCCn3ncnc32)c1O ZINC000176593750 525990960 /nfs/dbraw/zinc/99/09/60/525990960.db2.gz QDDOISWOHHBFQA-NSHDSACASA-N 0 0 317.349 1.327 10 10 DDCERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc(C)c(O)c1O ZINC000182575293 527188116 /nfs/dbraw/zinc/18/81/16/527188116.db2.gz OJSHUMUAGDOARO-NSHDSACASA-N 0 0 302.334 1.571 10 10 DDCERN COc1cccc(CN2CCO[C@@H](Cn3cccn3)C2)c1O ZINC000122274195 408277015 /nfs/dbraw/zinc/27/70/15/408277015.db2.gz SCEMZJKVSGAOGC-CQSZACIVSA-N 0 0 303.362 1.498 10 10 DDCERN CCc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-] ZINC000096193589 276666965 /nfs/dbraw/zinc/66/69/65/276666965.db2.gz VAVYOIFMSWBXIX-UHFFFAOYSA-N 0 0 305.315 1.072 10 10 DDCERN CC(=O)NC1(NC2CCCCC2)C(=O)c2ccccc2C1=O ZINC000226298024 278086247 /nfs/dbraw/zinc/08/62/47/278086247.db2.gz AJQGQARAJQDDEQ-UHFFFAOYSA-N 0 0 300.358 1.820 10 10 DDCERN CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc(C)c(O)c1O ZINC000182588204 408200346 /nfs/dbraw/zinc/20/03/46/408200346.db2.gz NBTUBKFRGZKWPK-NSHDSACASA-N 0 0 316.361 1.825 10 10 DDCERN CCOc1ccc(O)c(CN2CCO[C@@H](Cn3cccn3)C2)c1 ZINC000122303445 408279668 /nfs/dbraw/zinc/27/96/68/408279668.db2.gz MDTGCSOZNFCKDK-MRXNPFEDSA-N 0 0 317.389 1.888 10 10 DDCERN C[C@@H](NC=C1C(=O)NC(=S)NC1=O)c1ccc(F)cc1F ZINC000121036718 696705448 /nfs/dbraw/zinc/70/54/48/696705448.db2.gz SMBWHUVLFUEWCP-ZCFIWIBFSA-N 0 0 311.313 1.030 10 10 DDCERN CNc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1[N+](=O)[O-] ZINC000005389802 181238084 /nfs/dbraw/zinc/23/80/84/181238084.db2.gz WANDXFBNFXAVSA-UHFFFAOYSA-N 0 0 318.289 1.070 10 10 DDCERN CN(C)CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000005812462 181285695 /nfs/dbraw/zinc/28/56/95/181285695.db2.gz ZAGSATOZMNXKMU-UHFFFAOYSA-N 0 0 322.364 1.753 10 10 DDCERN Oc1ccc2c(c1)OC[C@](O)(Cc1ccc(O)c(O)c1)[C@@H]2O ZINC000013481876 181854734 /nfs/dbraw/zinc/85/47/34/181854734.db2.gz MPGFEHZDABUJFR-HZPDHXFCSA-N 0 0 304.298 1.203 10 10 biogenic,in-vitro DDCERN CCN(CC)c1ccc(CNC(=O)[C@H]2CNC(=O)C2)cc1F ZINC000108996758 407394083 /nfs/dbraw/zinc/39/40/83/407394083.db2.gz VNWCKKJZRMGIJC-GFCCVEGCSA-N 0 0 307.369 1.424 10 10 DDCERN CNC(=O)[C@H]1CCCN1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000157513960 521750466 /nfs/dbraw/zinc/75/04/66/521750466.db2.gz PNUVBQXNTROQQC-CQSZACIVSA-N 0 0 322.384 1.312 10 10 DDCERN CCCNC(=O)N1CCN(c2ccc3c(c2)CC(=O)N3C)CC1 ZINC000062576044 535083911 /nfs/dbraw/zinc/08/39/11/535083911.db2.gz BZDFRLQVBWPVLB-UHFFFAOYSA-N 0 0 316.405 1.447 10 10 DDCERN CC(=O)NN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])SC1=S ZINC000005226378 181219136 /nfs/dbraw/zinc/21/91/36/181219136.db2.gz DSEWIRFQULBQMC-UXBLZVDNSA-N 0 0 323.355 1.847 10 10 DDCERN Cc1c(S(=O)(=O)c2ccccc2)nnn1-c1ccc(N)cc1 ZINC000011730425 181702238 /nfs/dbraw/zinc/70/22/38/181702238.db2.gz ZSRFXBYVSZCFKR-UHFFFAOYSA-N 0 0 314.370 1.991 10 10 DDCERN CCN(CC)c1ccc([C@@H]2NC(=O)[C@H]3COCCN32)cc1F ZINC000093885456 407202111 /nfs/dbraw/zinc/20/21/11/407202111.db2.gz WYXWVSBYRKBVON-HUUCEWRRSA-N 0 0 307.369 1.501 10 10 DDCERN COc1cccc(CNC(=O)NCCn2cc(C)cn2)c1O ZINC000175041886 408037361 /nfs/dbraw/zinc/03/73/61/408037361.db2.gz MEPAKWPAOIFZHW-UHFFFAOYSA-N 0 0 304.350 1.405 10 10 DDCERN CCCN(Cc1ccccc1O)C(=O)NCC(=O)NCC1CC1 ZINC000183794135 408492302 /nfs/dbraw/zinc/49/23/02/408492302.db2.gz WZGHTIYYMJHGST-UHFFFAOYSA-N 0 0 319.405 1.840 10 10 DDCERN C[C@@H]1CCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)C[C@H]1O ZINC000301959100 278557339 /nfs/dbraw/zinc/55/73/39/278557339.db2.gz OOEXZRDGHNHGAV-PRHODGIISA-N 0 0 307.306 1.133 10 10 DDCERN CCN(CC)c1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)OC)cc1 ZINC000170760165 697350190 /nfs/dbraw/zinc/35/01/90/697350190.db2.gz OGTVACXBGARTAU-GJZGRUSLSA-N 0 0 304.390 1.958 10 10 DDCERN CC(C)[C@H]([NH2+]Cc1cc(Br)cc(F)c1[O-])C(N)=O ZINC000715744986 539568325 /nfs/dbraw/zinc/56/83/25/539568325.db2.gz LQMHNSZIJRFUMM-JTQLQIEISA-N 0 0 319.174 1.893 10 10 DDCERN C[C@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccc(F)c(F)c1 ZINC000072680448 191213507 /nfs/dbraw/zinc/21/35/07/191213507.db2.gz BWBYDVBTMOJSPZ-QMMMGPOBSA-N 0 0 323.299 1.550 10 10 DDCERN CCn1c([O-])c(C(=[NH2+])C(C)C)c2c(c1=O)CN(C(C)=O)CC2 ZINC000255967541 202911990 /nfs/dbraw/zinc/91/19/90/202911990.db2.gz CPXLOHDGFBMMHB-UHFFFAOYSA-N 0 0 305.378 1.502 10 10 DDCERN C=C(C=C1[NH2+]CCS1)C1SC(=S)N(CC(=O)[O-])C1=O ZINC000038612166 183004754 /nfs/dbraw/zinc/00/47/54/183004754.db2.gz XVUGKIXCNARGQF-KRHXFINASA-N 0 0 316.429 1.383 10 10 DDCERN COc1ccc(O)c(CN2CCOC[C@@H]2c2nc(C)no2)c1 ZINC000188467603 222014668 /nfs/dbraw/zinc/01/46/68/222014668.db2.gz CMBXTDXAWCDNDG-CYBMUJFWSA-N 0 0 305.334 1.666 10 10 DDCERN CN(Cc1ccccc1O)C(=O)N[C@@H]1CCCn2ncnc21 ZINC000176609465 523380389 /nfs/dbraw/zinc/38/03/89/523380389.db2.gz JQMIWAHMAUIRIG-GFCCVEGCSA-N 0 0 301.350 1.660 10 10 DDCERN COC(=O)[C@H]1C[C@@H]1C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000171178521 407617219 /nfs/dbraw/zinc/61/72/19/407617219.db2.gz CCXJRBCNJIMZAZ-GJZGRUSLSA-N 0 0 318.373 1.153 10 10 DDCERN Cc1ccc(C(=O)N2CC[C@@H](c3cnn(C)c3)C2)c(O)c1O ZINC000182458656 526124302 /nfs/dbraw/zinc/12/43/02/526124302.db2.gz WQXCMTODIDIFQJ-LLVKDONJSA-N 0 0 301.346 1.769 10 10 DDCERN CCN(CC)c1ccc(CNC(=O)[C@@H]2C[C@H]2C(=O)OC)cc1 ZINC000170760167 697350176 /nfs/dbraw/zinc/35/01/76/697350176.db2.gz OGTVACXBGARTAU-HUUCEWRRSA-N 0 0 304.390 1.958 10 10 DDCERN CC(=O)N[C@@H]1CCCN(Cc2cc(F)cc(C(C)=O)c2O)C1 ZINC000177259255 697411324 /nfs/dbraw/zinc/41/13/24/697411324.db2.gz BHAYSGGMBVLOGP-CQSZACIVSA-N 0 0 308.353 1.834 10 10 DDCERN COc1ccc(O)c(CNc2ccc(S(N)(=O)=O)cc2)c1 ZINC000020556803 182231492 /nfs/dbraw/zinc/23/14/92/182231492.db2.gz FOPLPWGBMSZJFH-UHFFFAOYSA-N 0 0 308.359 1.660 10 10 DDCERN COc1ccc(O)c(CN2CCO[C@H](c3nnc(C)[nH]3)C2)c1 ZINC000180612527 407905427 /nfs/dbraw/zinc/90/54/27/407905427.db2.gz UHUDBRHAHKPEDZ-AWEZNQCLSA-N 0 0 304.350 1.401 10 10 DDCERN CN(C)c1ccc(/C=C/C=c2/sc3n(c2=O)CCCN=3)cc1 ZINC000017084794 182075299 /nfs/dbraw/zinc/07/52/99/182075299.db2.gz NRCFBLVXXATGHS-PVZSTHCMSA-N 0 0 313.426 1.493 10 10 DDCERN CN(C)c1ccc(CNC(=O)N[C@H]2CCCC[C@H]2O)cc1F ZINC000103311657 407337093 /nfs/dbraw/zinc/33/70/93/407337093.db2.gz RXXDOVMHKFOZMK-DZGCQCFKSA-N 0 0 309.385 1.994 10 10 DDCERN COCCN1CCN(Cc2cc(F)cc(C(C)=O)c2O)C[C@H]1C ZINC000175646629 408178479 /nfs/dbraw/zinc/17/84/79/408178479.db2.gz FCWUBRFRGJXUCD-GFCCVEGCSA-N 0 0 324.396 1.886 10 10 DDCERN CC(=O)c1cc(Cl)cc(CN2CCCNC(=O)[C@H]2C)c1O ZINC000189338840 222041831 /nfs/dbraw/zinc/04/18/31/222041831.db2.gz IPWWJJTXLNDOAW-SECBINFHSA-N 0 0 310.781 1.959 10 10 DDCERN CC[C@H](C(=O)Nc1ccc(N)cc1)N(CCOC)CCOC ZINC000062460708 184238133 /nfs/dbraw/zinc/23/81/33/184238133.db2.gz IEUQDKUGVKMUQL-OAHLLOKOSA-N 0 0 309.410 1.581 10 10 DDCERN CCc1nc([C@H]2CN(Cc3cccc(OC)c3O)CCO2)n[nH]1 ZINC000129107751 522139608 /nfs/dbraw/zinc/13/96/08/522139608.db2.gz BJGASIAKYOGENJ-CYBMUJFWSA-N 0 0 318.377 1.655 10 10 DDCERN COCCN1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)C[C@@H]1C ZINC000181096161 523836480 /nfs/dbraw/zinc/83/64/80/523836480.db2.gz MAGNPEWMXNWUDB-BPJJOFIESA-N 0 0 320.389 1.290 10 10 DDCERN CCOCCN1CCN(C(=O)c2cccc(O)c2O)C[C@@H]1CC ZINC000193074716 697649849 /nfs/dbraw/zinc/64/98/49/697649849.db2.gz SFLMINUOERILPD-ZDUSSCGKSA-N 0 0 322.405 1.671 10 10 DDCERN COc1ccc(N2CCN(C(=O)C[C@H](O)C(C)C)CC2)cc1 ZINC000178860665 407630110 /nfs/dbraw/zinc/63/01/10/407630110.db2.gz VPMNCTLNIBHUHP-INIZCTEOSA-N 0 0 306.406 1.751 10 10 DDCERN CCCC(=O)N1CCN(c2ccc3c(c2)CC(=O)N3C)CC1 ZINC000062575990 134810807 /nfs/dbraw/zinc/81/08/07/134810807.db2.gz FRFGXAQEUQDCTG-UHFFFAOYSA-N 0 0 301.390 1.654 10 10 DDCERN [NH3+][C@H](CO)c1cc(Br)cc(Br)c1[O-] ZINC000072199841 406875016 /nfs/dbraw/zinc/87/50/16/406875016.db2.gz KSCCPMAIXJLQPD-SSDOTTSWSA-N 0 0 310.973 1.909 10 10 DDCERN Cc1cnn(C[C@H]2CN(Cc3cc(F)ccc3O)CCO2)c1 ZINC000180117600 526265098 /nfs/dbraw/zinc/26/50/98/526265098.db2.gz UQZFFTFOFWVFRX-OAHLLOKOSA-N 0 0 305.353 1.937 10 10 DDCERN CC[C@H]1CN(C(=O)c2cccc(O)c2O)CCN1CCOC ZINC000193075616 408688616 /nfs/dbraw/zinc/68/86/16/408688616.db2.gz PSVNAACHEUWXNY-LBPRGKRZSA-N 0 0 308.378 1.281 10 10 DDCERN CCOCCN1CCN(C(=O)c2ccc(C)c(O)c2O)C[C@@H]1C ZINC000182464502 697475682 /nfs/dbraw/zinc/47/56/82/697475682.db2.gz SLCJQTOEUGXFCW-ZDUSSCGKSA-N 0 0 322.405 1.589 10 10 DDCERN C[C@H]1OCCN(Cc2ccc(N3CCCCC3)cc2)[C@@H]1C(N)=O ZINC000284617027 409355354 /nfs/dbraw/zinc/35/53/54/409355354.db2.gz MQCKKVJBHPBVJL-PBHICJAKSA-N 0 0 317.433 1.752 10 10 DDCERN O=C(CCc1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1 ZINC000001644302 352109836 /nfs/dbraw/zinc/10/98/36/352109836.db2.gz JSRZDPROOJRCNF-UHFFFAOYSA-N 0 0 317.341 1.801 10 10 DDCERN CCc1nc2n(n1)CCC[C@H]2NC(=O)c1cccc(O)c1O ZINC000185827090 407513580 /nfs/dbraw/zinc/51/35/80/407513580.db2.gz QCCRMCAYNOSROI-SNVBAGLBSA-N 0 0 302.334 1.517 10 10 DDCERN CN1C[C@H](C[NH2+]Cc2cccc(Br)c2[O-])CC1=O ZINC000723598732 699321550 /nfs/dbraw/zinc/32/15/50/699321550.db2.gz CTNWCYPAGAYTNL-VIFPVBQESA-N 0 0 313.195 1.723 10 10 DDCERN COc1cccc(/C=C2\SC(=S)N(NC(C)=O)C2=O)c1 ZINC000005726199 181277347 /nfs/dbraw/zinc/27/73/47/181277347.db2.gz FVUBHCXZXASJMF-XFFZJAGNSA-N 0 0 308.384 1.948 10 10 DDCERN CC[C@H](O)CN1CCN(Cc2cc(F)cc(C(C)=O)c2O)CC1 ZINC000175682885 408182870 /nfs/dbraw/zinc/18/28/70/408182870.db2.gz BYZYWCFWTQDTJL-HNNXBMFYSA-N 0 0 324.396 1.622 10 10 DDCERN COC[C@H](C)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000103520657 407341869 /nfs/dbraw/zinc/34/18/69/407341869.db2.gz RARPRNQHZXFPCN-LBPRGKRZSA-N 0 0 324.396 1.686 10 10 DDCERN Cc1ccc(C(=O)N2CCC[C@H](Cn3cncn3)C2)c(O)c1O ZINC000182481578 408175742 /nfs/dbraw/zinc/17/57/42/408175742.db2.gz XXNLETFIUDDHPY-LBPRGKRZSA-N 0 0 316.361 1.550 10 10 DDCERN CC(C)NS(=O)(=O)N1CCc2cc(N3CCCC3)ccc21 ZINC000062526105 184241883 /nfs/dbraw/zinc/24/18/83/184241883.db2.gz QOJXHSANKWQUEL-UHFFFAOYSA-N 0 0 309.435 1.892 10 10 DDCERN Cc1nc(C[C@H]2CCCN(C(=O)c3cccc(O)c3O)C2)no1 ZINC000193018810 408684945 /nfs/dbraw/zinc/68/49/45/408684945.db2.gz JYVRTTPAHIVZSJ-LLVKDONJSA-N 0 0 317.345 1.884 10 10 DDCERN C[C@H](NC=C1C(=O)NC(=S)NC1=O)c1cccc(Cl)c1 ZINC000048392278 696211578 /nfs/dbraw/zinc/21/15/78/696211578.db2.gz ZQFAYMDOKHJBEJ-ZETCQYMHSA-N 0 0 309.778 1.405 10 10 DDCERN [NH3+][C@H](CO)c1cc(Br)c(Br)cc1[O-] ZINC000072199845 191076087 /nfs/dbraw/zinc/07/60/87/191076087.db2.gz VCCUCJZLKPDRAW-SSDOTTSWSA-N 0 0 310.973 1.909 10 10 DDCERN COc1cc(N(C)Cc2nnnn2C(C)C)cc(OC)c1OC ZINC000125705581 696755186 /nfs/dbraw/zinc/75/51/86/696755186.db2.gz URFVSBSSJUQLMH-UHFFFAOYSA-N 0 0 321.381 1.916 10 10 DDCERN CC(C)[C@H]([NH2+]Cc1cccc(Br)c1[O-])C(N)=O ZINC000223952927 697763060 /nfs/dbraw/zinc/76/30/60/697763060.db2.gz DDKJBGRRVSXGFC-JTQLQIEISA-N 0 0 301.184 1.754 10 10 DDCERN C[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccc(Cl)cc1 ZINC000072680446 191212798 /nfs/dbraw/zinc/21/27/98/191212798.db2.gz HPZSRKUUMBCWDX-SECBINFHSA-N 0 0 321.764 1.925 10 10 DDCERN CC(C)C(=O)N1CCN(c2ccc3c(c2)CC(=O)N3C)CC1 ZINC000062575991 134811076 /nfs/dbraw/zinc/81/10/76/134811076.db2.gz PFDVYSXKQVMKPU-UHFFFAOYSA-N 0 0 301.390 1.510 10 10 DDCERN COc1ccc(O)c(CN2CCO[C@H](Cn3cc(C)cn3)C2)c1 ZINC000180129629 524742818 /nfs/dbraw/zinc/74/28/18/524742818.db2.gz DPFDZXLXCHKZPB-INIZCTEOSA-N 0 0 317.389 1.807 10 10 DDCERN COc1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](C)O3)CC2)cc1 ZINC000177907154 697418793 /nfs/dbraw/zinc/41/87/93/697418793.db2.gz SGZWWWJEDADERX-CZUORRHYSA-N 0 0 304.390 1.911 10 10 DDCERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)N(C)Cc1ccccc1O ZINC000083740348 192380504 /nfs/dbraw/zinc/38/05/04/192380504.db2.gz IIYRQLKYWVUGLV-ZDUSSCGKSA-N 0 0 315.377 1.969 10 10 DDCERN COC(=O)/C=C/c1ccc(N2CC[C@@H](C)[C@@H](O)C2)c([N+](=O)[O-])c1 ZINC000092978239 353877982 /nfs/dbraw/zinc/87/79/82/353877982.db2.gz PYFCZBNXPZEDGT-FFLLRXOZSA-N 0 0 320.345 1.988 10 10 DDCERN Cc1cc(I)c(O)c([C@H]([NH3+])C(=O)[O-])c1 ZINC000072197104 301326285 /nfs/dbraw/zinc/32/62/85/301326285.db2.gz RPGCYTNJDSLLIL-ZETCQYMHSA-N 0 0 307.087 1.390 10 10 DDCERN Cn1cc([C@H]2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)C2)cn1 ZINC000181092945 527317596 /nfs/dbraw/zinc/31/75/96/527317596.db2.gz JCWIVYXXDLCMHC-LQPUYASZSA-N 0 0 313.357 1.861 10 10 DDCERN COc1ccc(N2CCN(C(=O)[C@H]3CC[C@H](C)O3)CC2)cc1 ZINC000177907173 697418674 /nfs/dbraw/zinc/41/86/74/697418674.db2.gz SGZWWWJEDADERX-XJKSGUPXSA-N 0 0 304.390 1.911 10 10 DDCERN CCc1ccc([C@H](C)NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000072680441 191213283 /nfs/dbraw/zinc/21/32/83/191213283.db2.gz AEDDYLDDBYUGEE-VIFPVBQESA-N 0 0 303.387 1.314 10 10 DDCERN O=C(NN1C(=O)CSC1=S)c1cc(=O)[nH]c2ccccc21 ZINC000005729163 181277674 /nfs/dbraw/zinc/27/76/74/181277674.db2.gz RRHLDCUOMPPGQV-UHFFFAOYSA-N 0 0 319.367 1.033 10 10 DDCERN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1CCO ZINC000016904900 182063631 /nfs/dbraw/zinc/06/36/31/182063631.db2.gz KRQCDDSYKACIKR-YFHOEESVSA-N 0 0 310.356 1.788 10 10 DDCERN COc1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1OC ZINC000039436311 257129977 /nfs/dbraw/zinc/12/99/77/257129977.db2.gz YXEWFWMZNIEUON-UHFFFAOYSA-N 0 0 307.302 1.836 10 10 DDCERN C[C@H]1COC[C@H](C)N1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000172552919 407835386 /nfs/dbraw/zinc/83/53/86/407835386.db2.gz GEPWNEZGVAHHLI-GJZGRUSLSA-N 0 0 319.449 1.820 10 10 DDCERN COc1ccc([N+](=O)[O-])cc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000096193688 277939320 /nfs/dbraw/zinc/93/93/20/277939320.db2.gz LQGQTEWUBJUNBX-UHFFFAOYSA-N 0 0 319.273 1.037 10 10 DDCERN C[C@H](NC=C1C(=O)NC(=S)NC1=O)c1ccc(F)cc1F ZINC000060865408 696314530 /nfs/dbraw/zinc/31/45/30/696314530.db2.gz SMBWHUVLFUEWCP-LURJTMIESA-N 0 0 311.313 1.030 10 10 DDCERN [NH3+][C@@H](CO)c1cc(Br)c(Br)cc1[O-] ZINC000072199846 191075737 /nfs/dbraw/zinc/07/57/37/191075737.db2.gz VCCUCJZLKPDRAW-ZETCQYMHSA-N 0 0 310.973 1.909 10 10 DDCERN COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(O)c1C2=O ZINC000006070305 181310526 /nfs/dbraw/zinc/31/05/26/181310526.db2.gz IOPGGNYCFGEWPF-UHFFFAOYSA-N 0 0 300.266 1.896 10 10 DDCERN CCN(CC)c1ccc(CNC(=O)[C@@H]2CNC(=O)C2)cc1F ZINC000108996760 407393605 /nfs/dbraw/zinc/39/36/05/407393605.db2.gz VNWCKKJZRMGIJC-LBPRGKRZSA-N 0 0 307.369 1.424 10 10 DDCERN Cc1ccc(C(=O)N2C[C@@H](C)[C@H](N3CCOCC3)C2)c(O)c1O ZINC000179524306 407804125 /nfs/dbraw/zinc/80/41/25/407804125.db2.gz YEJVHRCOPNIONE-TZMCWYRMSA-N 0 0 320.389 1.199 10 10 DDCERN O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1CCCO ZINC000016904761 182063830 /nfs/dbraw/zinc/06/38/30/182063830.db2.gz DLIMYYSNAWLSNF-XFFZJAGNSA-N 0 0 311.384 1.681 10 10 DDCERN C[C@H]1CN(C(=O)c2ccccc2SCC(N)=O)CCS1 ZINC000171576565 407708251 /nfs/dbraw/zinc/70/82/51/407708251.db2.gz JTBRSKMIKZCNCC-JTQLQIEISA-N 0 0 310.444 1.842 10 10 DDCERN O=C1N[C@H](c2ccc(N3CCCCC3)cc2)N2CCOC[C@H]12 ZINC000093885503 280299654 /nfs/dbraw/zinc/29/96/54/280299654.db2.gz QFNOPXDFEBYSQV-CVEARBPZSA-N 0 0 301.390 1.506 10 10 DDCERN CC(=O)NC1(NCc2ccccc2)C(=O)c2ccccc2C1=O ZINC000226298033 484159463 /nfs/dbraw/zinc/15/94/63/484159463.db2.gz RSIPSCILMLUQNM-UHFFFAOYSA-N 0 0 308.337 1.688 10 10 DDCERN CC(=O)NC1CN(C(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000190184194 519648277 /nfs/dbraw/zinc/64/82/77/519648277.db2.gz OXKVGSOYHRMDCV-UHFFFAOYSA-N 0 0 314.389 1.093 10 10 DDCERN CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)C(=O)NC3)CC1 ZINC000089211278 192742494 /nfs/dbraw/zinc/74/24/94/192742494.db2.gz SLEOQOMILGKTQY-UHFFFAOYSA-N 0 0 317.389 1.987 10 10 DDCERN COc1cccc(CN2CCO[C@H](Cn3cc(C)cn3)C2)c1O ZINC000122459750 407301570 /nfs/dbraw/zinc/30/15/70/407301570.db2.gz WMBZMHWVJOBRPV-HNNXBMFYSA-N 0 0 317.389 1.807 10 10 DDCERN CCOc1ccc(O)c(C[N@@H+]2CCN(CCOC)[C@@H](C)C2)c1 ZINC000245794778 408072011 /nfs/dbraw/zinc/07/20/11/408072011.db2.gz WTNJFJWCQSBHIF-AWEZNQCLSA-N 0 0 308.422 1.943 10 10 DDCERN Cc1nccn1C[C@H]1CCCN1C(=O)c1cccc(O)c1O ZINC000193127557 408699096 /nfs/dbraw/zinc/69/90/96/408699096.db2.gz RRVXQNVPAYNTBU-GFCCVEGCSA-N 0 0 301.346 1.908 10 10 DDCERN NC1(NC(=O)c2cccc(Cl)c2)C(=O)c2ccccc2C1=O ZINC000226297333 484158570 /nfs/dbraw/zinc/15/85/70/484158570.db2.gz VJQNBNXCOMDVIR-UHFFFAOYSA-N 0 0 314.728 1.804 10 10 DDCERN C[C@H](NC=C1C(=O)NC(=S)NC1=O)c1ccccc1Cl ZINC000048403063 696211748 /nfs/dbraw/zinc/21/17/48/696211748.db2.gz SJIFTHQCRNEYIE-ZETCQYMHSA-N 0 0 309.778 1.405 10 10 DDCERN CC(=O)Oc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000096193717 193572260 /nfs/dbraw/zinc/57/22/60/193572260.db2.gz SGRFITLDIAVVRN-UHFFFAOYSA-N 0 0 302.286 1.046 10 10 DDCERN O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1CCCO ZINC000016904785 182063900 /nfs/dbraw/zinc/06/39/00/182063900.db2.gz GVXUZKSISXVTAC-GHXNOFRVSA-N 0 0 323.395 1.999 10 10 DDCERN CCc1ccc([C@@H](C)NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000060865146 184157566 /nfs/dbraw/zinc/15/75/66/184157566.db2.gz AEDDYLDDBYUGEE-SECBINFHSA-N 0 0 303.387 1.314 10 10 DDCERN Cn1cc([C@@H]2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)C2)cn1 ZINC000181092924 527299923 /nfs/dbraw/zinc/29/99/23/527299923.db2.gz JCWIVYXXDLCMHC-MASHWEEQSA-N 0 0 313.357 1.861 10 10 DDCERN C[C@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CCS1 ZINC000171697942 407745199 /nfs/dbraw/zinc/74/51/99/407745199.db2.gz XADJNNOVMYDKJF-ZDUSSCGKSA-N 0 0 307.463 1.806 10 10 DDCERN CC(=O)N[C@H](Nc1ccc(N)cc1)C(=O)NCc1ccccc1 ZINC000026673334 352210686 /nfs/dbraw/zinc/21/06/86/352210686.db2.gz GWQXSHUFSBHJOK-MRXNPFEDSA-N 0 0 312.373 1.459 10 10 DDCERN [NH3+][C@@H](CO)c1cc(Br)cc(Br)c1[O-] ZINC000072199842 406874636 /nfs/dbraw/zinc/87/46/36/406874636.db2.gz KSCCPMAIXJLQPD-ZETCQYMHSA-N 0 0 310.973 1.909 10 10 DDCERN CCOc1cn(-c2ccc(N)cc2)nc1C(=O)N1CCOCC1 ZINC000097673635 407301196 /nfs/dbraw/zinc/30/11/96/407301196.db2.gz ZWCGAURWIZNWBY-UHFFFAOYSA-N 0 0 316.361 1.326 10 10 DDCERN COc1cccc(CN2CCO[C@H](Cn3cccn3)C2)c1O ZINC000122274003 408277325 /nfs/dbraw/zinc/27/73/25/408277325.db2.gz SCEMZJKVSGAOGC-AWEZNQCLSA-N 0 0 303.362 1.498 10 10 DDCERN C[NH+](C)C[C@H]1CN(Cc2c([O-])ccc(Cl)c2F)CCO1 ZINC000191154002 222099025 /nfs/dbraw/zinc/09/90/25/222099025.db2.gz LXBPRUXZKMWGSB-JTQLQIEISA-N 0 0 302.777 1.947 10 10 DDCERN CCc1nnc(CN2CCN(c3ccc(OC)cc3)CC2)n1C ZINC000195011771 697728375 /nfs/dbraw/zinc/72/83/75/697728375.db2.gz FUGPMMKCRVQZHW-UHFFFAOYSA-N 0 0 315.421 1.708 10 10 DDCERN C[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccc(F)cc1F ZINC000121037691 408155174 /nfs/dbraw/zinc/15/51/74/408155174.db2.gz MWCAVFJNHHFZIT-MRVPVSSYSA-N 0 0 323.299 1.550 10 10 DDCERN COc1cccc(CNC(=O)N[C@@H]2CCCn3ncnc32)c1O ZINC000176593735 408399179 /nfs/dbraw/zinc/39/91/79/408399179.db2.gz QDDOISWOHHBFQA-LLVKDONJSA-N 0 0 317.349 1.327 10 10 DDCERN O=C(NC1(O)C(=O)c2ccccc2C1=O)c1cccc(Cl)c1 ZINC000226297251 484159381 /nfs/dbraw/zinc/15/93/81/484159381.db2.gz LXTXNLJNSQAPLY-UHFFFAOYSA-N 0 0 315.712 1.838 10 10 DDCERN CN(C)c1ccc(CNC(=O)N2CC(NC(=O)C3CC3)C2)cc1 ZINC000186770443 522193610 /nfs/dbraw/zinc/19/36/10/522193610.db2.gz NETLAVWEUOJWEX-UHFFFAOYSA-N 0 0 316.405 1.173 10 10 DDCERN Cc1ccc(C(=O)N2CCO[C@@H](Cn3cccn3)C2)c(O)c1O ZINC000182425712 526117930 /nfs/dbraw/zinc/11/79/30/526117930.db2.gz HOMGOSVGSLHKIJ-GFCCVEGCSA-N 0 0 317.345 1.144 10 10 DDCERN CN(C)c1ccc([N+](=O)[O-])cc1C=C1C(=O)OC(C)(C)OC1=O ZINC000017085750 182074730 /nfs/dbraw/zinc/07/47/30/182074730.db2.gz VDQZEQBPGDFGSV-UHFFFAOYSA-N 0 0 320.301 1.880 10 10 DDCERN Cn1c2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2n(C)c1=O ZINC000096193202 294180090 /nfs/dbraw/zinc/18/00/90/294180090.db2.gz WODSWYPCWDABMB-UHFFFAOYSA-N 0 0 316.313 1.097 10 10 DDCERN Cc1nc(CN(C)c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)no1 ZINC000302204537 222869246 /nfs/dbraw/zinc/86/92/46/222869246.db2.gz WLQBSRSPSRQIAF-UHFFFAOYSA-N 0 0 319.277 1.254 10 10 DDCERN CC(=O)NN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S ZINC000005726198 181277124 /nfs/dbraw/zinc/27/71/24/181277124.db2.gz KVSPVEOCHOAJTL-WMZJFQQLSA-N 0 0 310.356 1.350 10 10 DDCERN O=c1cc(-c2cc(O)c(O)c(O)c2O)oc2cc([O-])ccc12 ZINC000006567222 560206137 /nfs/dbraw/zinc/20/61/37/560206137.db2.gz LDAGXWNIKJJGNC-UHFFFAOYSA-N 0 0 302.238 1.988 10 10 in-vitro DDCERN O=C1N[C@@H](c2ccc(N3CCCCC3)cc2)N2CCOC[C@H]12 ZINC000093885502 407203191 /nfs/dbraw/zinc/20/31/91/407203191.db2.gz QFNOPXDFEBYSQV-HZPDHXFCSA-N 0 0 301.390 1.506 10 10 DDCERN C[C@H](NC=C1C(=O)NC(=S)NC1=O)c1ccc(Cl)cc1 ZINC000060865225 696314571 /nfs/dbraw/zinc/31/45/71/696314571.db2.gz RYMKLBMBRCYHSU-ZETCQYMHSA-N 0 0 309.778 1.405 10 10 DDCERN [O-]c1c(Br)cccc1C[NH2+][C@H]1CCOC[C@@H]1O ZINC000706777611 699244578 /nfs/dbraw/zinc/24/45/78/699244578.db2.gz HGGUPPICPAGPSN-QWRGUYRKSA-N 0 0 302.168 1.394 10 10 DDCERN CC[C@@H](C(=O)Nc1ccc(N)cc1)N(CCOC)CCOC ZINC000062460701 184237632 /nfs/dbraw/zinc/23/76/32/184237632.db2.gz IEUQDKUGVKMUQL-HNNXBMFYSA-N 0 0 309.410 1.581 10 10 DDCERN CCc1nnc(CN2CCOc3cc(N(C)C)ccc32)n1C ZINC000163187257 522735289 /nfs/dbraw/zinc/73/52/89/522735289.db2.gz NZGSPHJKRLUDNS-UHFFFAOYSA-N 0 0 301.394 1.843 10 10 DDCERN C[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1Cl ZINC000072680436 191212551 /nfs/dbraw/zinc/21/25/51/191212551.db2.gz XOLLDKDQUYRRRX-SECBINFHSA-N 0 0 321.764 1.925 10 10 DDCERN CN(C)c1ccc(CNC(=O)NC[C@H]2CN(C)CCO2)cc1F ZINC000104798740 194041383 /nfs/dbraw/zinc/04/13/83/194041383.db2.gz XMBIRZBSOWILFH-ZDUSSCGKSA-N 0 0 324.400 1.022 10 10 DDCERN O=C1N[C@@H](c2ccc(N3CCCCC3)cc2)N2CCOC[C@@H]12 ZINC000093885504 296388884 /nfs/dbraw/zinc/38/88/84/296388884.db2.gz QFNOPXDFEBYSQV-JKSUJKDBSA-N 0 0 301.390 1.506 10 10 DDCERN O=C(c1cccc(O)c1O)N1CC[C@H](Oc2cccnc2)C1 ZINC000187191874 407830943 /nfs/dbraw/zinc/83/09/43/407830943.db2.gz NTKCNONRLPEWAQ-LBPRGKRZSA-N 0 0 300.314 1.786 10 10 DDCERN [O-]c1c(Br)cccc1C[NH2+][C@H]1CCOC[C@H]1O ZINC000706777613 699244381 /nfs/dbraw/zinc/24/43/81/699244381.db2.gz HGGUPPICPAGPSN-WDEREUQCSA-N 0 0 302.168 1.394 10 10 DDCERN C[NH+](C)C[C@@H]1CN(Cc2c([O-])ccc(Cl)c2F)CCO1 ZINC000191153983 222098121 /nfs/dbraw/zinc/09/81/21/222098121.db2.gz LXBPRUXZKMWGSB-SNVBAGLBSA-N 0 0 302.777 1.947 10 10 DDCERN CC(C)[C@@H](C)NC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000128942922 519792217 /nfs/dbraw/zinc/79/22/17/519792217.db2.gz QEYXJGMPTZPRRO-SECBINFHSA-N 0 0 300.380 1.538 10 10 DDCERN CCOC(=O)COc1ccc(N2CCN(C(C)=O)CC2)cc1 ZINC000095630744 353912643 /nfs/dbraw/zinc/91/26/43/353912643.db2.gz HDIFDZBAJHUDCA-UHFFFAOYSA-N 0 0 306.362 1.297 10 10 DDCERN O=C1OCNc2c1cc([N+](=O)[O-])c1c2C(=O)c2ccccc2C1=O ZINC000005162653 275027101 /nfs/dbraw/zinc/02/71/01/275027101.db2.gz RASPFILDTJZROS-UHFFFAOYSA-N 0 0 324.248 1.910 10 10 DDCERN CCc1nc([C@@H]2CN(Cc3cc(C)ccc3O)CCO2)n[nH]1 ZINC000129140094 522141283 /nfs/dbraw/zinc/14/12/83/522141283.db2.gz SNFKPQVAOHDWGU-AWEZNQCLSA-N 0 0 302.378 1.955 10 10 DDCERN CC(=O)NC1(N2CCC(C)CC2)C(=O)c2ccccc2C1=O ZINC000226297617 278085957 /nfs/dbraw/zinc/08/59/57/278085957.db2.gz YEMIHSYAOZITRI-UHFFFAOYSA-N 0 0 300.358 1.630 10 10 DDCERN C[C@H]1CCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)C[C@H]1O ZINC000301959101 278369812 /nfs/dbraw/zinc/36/98/12/278369812.db2.gz OOEXZRDGHNHGAV-QPUJVOFHSA-N 0 0 307.306 1.133 10 10 DDCERN CCN(CC)c1ccc(CNC(=O)[C@H]2C[C@H]2C(=O)OC)cc1 ZINC000170760172 697350198 /nfs/dbraw/zinc/35/01/98/697350198.db2.gz OGTVACXBGARTAU-LSDHHAIUSA-N 0 0 304.390 1.958 10 10 DDCERN CC(=O)N[C@H]1CCCN(Cc2cc(F)cc(C(C)=O)c2O)C1 ZINC000177259238 697411432 /nfs/dbraw/zinc/41/14/32/697411432.db2.gz BHAYSGGMBVLOGP-AWEZNQCLSA-N 0 0 308.353 1.834 10 10 DDCERN COC[C@@H](C)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000103428662 185450806 /nfs/dbraw/zinc/45/08/06/185450806.db2.gz AMVHTOQUCFJWEZ-CQSZACIVSA-N 0 0 306.406 1.764 10 10 DDCERN COCc1cc(NCCc2ccc(O)c(O)c2)n2ncnc2n1 ZINC000301552545 222867211 /nfs/dbraw/zinc/86/72/11/222867211.db2.gz HOLJECSZTZJBGF-UHFFFAOYSA-N 0 0 315.333 1.337 10 10 DDCERN Cc1ccccc1[C@H](C)NC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000060864633 184157373 /nfs/dbraw/zinc/15/73/73/184157373.db2.gz HTUGSJMYVDHRKU-NSHDSACASA-N 0 0 301.346 1.580 10 10 DDCERN CC(C)CC(=O)N1CCN(c2ccc3c(c2)CC(=O)N3C)CC1 ZINC000062575993 134811165 /nfs/dbraw/zinc/81/11/65/134811165.db2.gz NICVVPRJFIUJSI-UHFFFAOYSA-N 0 0 315.417 1.900 10 10 DDCERN Cc1nc(C[C@@H]2CCCN(C(=O)c3cccc(O)c3O)C2)no1 ZINC000193018796 408684959 /nfs/dbraw/zinc/68/49/59/408684959.db2.gz JYVRTTPAHIVZSJ-NSHDSACASA-N 0 0 317.345 1.884 10 10 DDCERN Nc1nonc1N=NN(Cc1ccccc1)c1nonc1N ZINC000254407599 407463571 /nfs/dbraw/zinc/46/35/71/407463571.db2.gz SSYSMSWHSDLGNU-UHFFFAOYSA-N 0 0 301.270 1.323 10 10 DDCERN CCn1cnnc1[C@H]1CCCN(C(=O)c2cccc(O)c2O)C1 ZINC000187079461 407817001 /nfs/dbraw/zinc/81/70/01/407817001.db2.gz CHHUIELGVOQQCT-NSHDSACASA-N 0 0 316.361 1.729 10 10 DDCERN Cc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)c(O)c1)O2 ZINC000014647563 280250401 /nfs/dbraw/zinc/25/04/01/280250401.db2.gz KPCWWZLBHGSXPW-CVEARBPZSA-N 0 0 318.281 1.495 10 10 DDCERN COc1ccc(O)c(CN2CCO[C@H](Cn3cccn3)C2)c1 ZINC000180128393 524741109 /nfs/dbraw/zinc/74/11/09/524741109.db2.gz WKNZXSKRMWDGIJ-HNNXBMFYSA-N 0 0 303.362 1.498 10 10 DDCERN C[C@@H](NC=C1C(=O)NC(=S)NC1=O)c1ccccc1Cl ZINC000048403066 696212041 /nfs/dbraw/zinc/21/20/41/696212041.db2.gz SJIFTHQCRNEYIE-SSDOTTSWSA-N 0 0 309.778 1.405 10 10 DDCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@@H]1Cn1ccnc1 ZINC000181165801 697455251 /nfs/dbraw/zinc/45/52/51/697455251.db2.gz PAJFTUADKYTZEX-YVARQFDVSA-N 0 0 313.357 1.999 10 10 DDCERN C[C@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccc(F)cc1F ZINC000060865416 184157387 /nfs/dbraw/zinc/15/73/87/184157387.db2.gz MWCAVFJNHHFZIT-QMMMGPOBSA-N 0 0 323.299 1.550 10 10 DDCERN Nc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000008031009 134486608 /nfs/dbraw/zinc/48/66/08/134486608.db2.gz NPTXZHPQAFPYPE-UHFFFAOYSA-N 0 0 317.414 1.780 10 10 DDCERN CN(C)c1ccc(CNC(=O)N[C@H]2CCCn3ncnc32)cc1 ZINC000176831675 408455453 /nfs/dbraw/zinc/45/54/53/408455453.db2.gz JEEJZPRZEXJYLM-AWEZNQCLSA-N 0 0 314.393 1.678 10 10 DDCERN CCc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc(C)c(O)c1O ZINC000182588224 408199174 /nfs/dbraw/zinc/19/91/74/408199174.db2.gz NBTUBKFRGZKWPK-LLVKDONJSA-N 0 0 316.361 1.825 10 10 DDCERN CCC[C@@H]([NH2+]CC(=O)NCc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000185033019 408743128 /nfs/dbraw/zinc/74/31/28/408743128.db2.gz WTVRZFDRXHCDPC-CQSZACIVSA-N 0 0 307.394 1.212 10 10 DDCERN Nc1ccc(OS(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)cc1 ZINC000073736162 191348975 /nfs/dbraw/zinc/34/89/75/191348975.db2.gz SQAXLJYXEQSAQQ-UHFFFAOYSA-N 0 0 317.326 1.273 10 10 DDCERN O=C(O[C@H]1COc2ccccc2C1)c1cc(O)c(O)c(O)c1 ZINC000006583258 181356828 /nfs/dbraw/zinc/35/68/28/181356828.db2.gz DHZFJGMXZNYFJY-LLVKDONJSA-N 0 0 302.282 1.964 10 10 DDCERN CC(=O)N(C(C)=O)S(=O)(=O)c1ccc(N=NN(C)C)cc1 ZINC000254806493 407466346 /nfs/dbraw/zinc/46/63/46/407466346.db2.gz VMNURUGGGGJYOC-UHFFFAOYSA-N 0 0 312.351 1.331 10 10 DDCERN COC(=O)[C@@H]1C[C@H]1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000171375156 407672203 /nfs/dbraw/zinc/67/22/03/407672203.db2.gz YDBINKAZJASLQB-HUUCEWRRSA-N 0 0 302.374 1.712 10 10 DDCERN CCn1c(C)nnc1CN1CCN(c2ccc(OC)cc2)CC1 ZINC000195011809 697728438 /nfs/dbraw/zinc/72/84/38/697728438.db2.gz XGQCABYIILPGFP-UHFFFAOYSA-N 0 0 315.421 1.937 10 10 DDCERN O=C1/C(=C/c2nc3ccccc3[nH]2)SC(=S)N1CCO ZINC000016904912 182063787 /nfs/dbraw/zinc/06/37/87/182063787.db2.gz JWTCLYQFWSNUFG-YFHOEESVSA-N 0 0 305.384 1.756 10 10 DDCERN O=C([C@H]1CCCO1)N1CCN(c2ccc3c(c2)CC(=O)N3)CC1 ZINC000062093541 134804959 /nfs/dbraw/zinc/80/49/59/134804959.db2.gz HJILQFHSMVUJFW-OAHLLOKOSA-N 0 0 315.373 1.009 10 10 DDCERN C[C@@H](NC(N)=O)C(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000052396771 407149863 /nfs/dbraw/zinc/14/98/63/407149863.db2.gz OTOZGXDKWRRLKH-CYBMUJFWSA-N 0 0 318.421 1.692 10 10 DDCERN CCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)c(OC)c1 ZINC000005516220 181252520 /nfs/dbraw/zinc/25/25/20/181252520.db2.gz SBUNYZONDPUDBD-UHFFFAOYSA-N 0 0 322.408 1.218 10 10 DDCERN CN(C)c1ccc(/C=C2\SC(=S)N(CCO)C2=O)cc1 ZINC000016904896 182063777 /nfs/dbraw/zinc/06/37/77/182063777.db2.gz YGHANUFNTWVVRD-XFXZXTDPSA-N 0 0 308.428 1.946 10 10 DDCERN Cc1ccc(C(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)c(O)c1O ZINC000179524320 407804023 /nfs/dbraw/zinc/80/40/23/407804023.db2.gz YEJVHRCOPNIONE-OCCSQVGLSA-N 0 0 320.389 1.199 10 10 DDCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CC[C@H](N2CCOCC2)C1 ZINC000181129199 407959425 /nfs/dbraw/zinc/95/94/25/407959425.db2.gz JSNSLHQMUZJOKM-PMUGQKEBSA-N 0 0 318.373 1.044 10 10 DDCERN O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000226297260 484159204 /nfs/dbraw/zinc/15/92/04/484159204.db2.gz VBWXUNCDKQGVFB-UHFFFAOYSA-N 0 0 315.712 1.838 10 10 DDCERN CCc1ccc([C@@H](C)NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000060865156 696314453 /nfs/dbraw/zinc/31/44/53/696314453.db2.gz GTBMHABYTFGYSD-LLVKDONJSA-N 0 0 315.373 1.834 10 10 DDCERN CC1CCN(c2ccc(CNC(=O)[C@H]3CNC(=O)C3)cc2)CC1 ZINC000108295410 696633476 /nfs/dbraw/zinc/63/34/76/696633476.db2.gz JUUXTBOWNZUHDM-OAHLLOKOSA-N 0 0 315.417 1.675 10 10 DDCERN COc1ccc([C@H]2CC(=O)NC(NC(=O)c3cccnc3)=N2)cc1 ZINC000020924753 182254316 /nfs/dbraw/zinc/25/43/16/182254316.db2.gz WCRXKYKJNVAHJY-CQSZACIVSA-N 0 0 324.340 1.437 10 10 DDCERN OC[C@@]1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1 ZINC000014681315 257132940 /nfs/dbraw/zinc/13/29/40/257132940.db2.gz QRTYTQTVJQUCEP-MRXNPFEDSA-N 0 0 304.298 1.129 10 10 DDCERN Cc1ccc(C(=O)N2C[C@H](N3CCOCC3)[C@@H](C)C2)c(O)c1O ZINC000179524313 407802618 /nfs/dbraw/zinc/80/26/18/407802618.db2.gz YEJVHRCOPNIONE-JSGCOSHPSA-N 0 0 320.389 1.199 10 10 DDCERN CC(C)c1nnc2n1C[C@H](NC(=O)c1cccc(O)c1O)CC2 ZINC000192999437 408680763 /nfs/dbraw/zinc/68/07/63/408680763.db2.gz FDZKQTAYQREZHV-SNVBAGLBSA-N 0 0 316.361 1.558 10 10 DDCERN C[C@@H]1CN(Cc2cc(C(C)(C)C)cc(O)c2O)C[C@@H](C(N)=O)O1 ZINC000120307834 696693899 /nfs/dbraw/zinc/69/38/99/696693899.db2.gz VPNXEXCYZSYXIC-YGRLFVJLSA-N 0 0 322.405 1.470 10 10 DDCERN O=C(OCc1ccc(O)cc1)[C@@H]1NCCc2cc(O)c(O)cc21 ZINC000085479324 192512964 /nfs/dbraw/zinc/51/29/64/192512964.db2.gz MJAMUAQHPBOFFI-MRXNPFEDSA-N 0 0 315.325 1.734 10 10 DDCERN CN(C)C(=O)[C@H]1CCCN1C(=O)/C=C/c1ccc(O)c(O)c1 ZINC000180897181 524015398 /nfs/dbraw/zinc/01/53/98/524015398.db2.gz HOFOQCOLMYTUTB-WAFBPQNNSA-N 0 0 304.346 1.190 10 10 DDCERN O=C1NCC[C@H]1[NH2+]Cc1cc(Br)cc(F)c1[O-] ZINC000715818751 699277266 /nfs/dbraw/zinc/27/72/66/699277266.db2.gz RBXJNBXCZCPFCN-SECBINFHSA-N 0 0 303.131 1.272 10 10 DDCERN C[C@@H](C(=O)Nc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O ZINC000020327227 182207950 /nfs/dbraw/zinc/20/79/50/182207950.db2.gz XDAKVHSVEORUBX-JTQLQIEISA-N 0 0 309.325 1.892 10 10 DDCERN COc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccnc3)=N2)cc1 ZINC000020924746 182254617 /nfs/dbraw/zinc/25/46/17/182254617.db2.gz WCRXKYKJNVAHJY-AWEZNQCLSA-N 0 0 324.340 1.437 10 10 DDCERN COc1ccc(O)c([C@@H](C)NC(=O)NCCn2cc(C)cn2)c1 ZINC000118077940 696672043 /nfs/dbraw/zinc/67/20/43/696672043.db2.gz AFUQRJSXCNSLMO-GFCCVEGCSA-N 0 0 318.377 1.966 10 10 DDCERN COc1ccc(N2CCN(C(=O)[C@@H]3CC[C@@H](C)O3)CC2)cc1 ZINC000177907190 697418688 /nfs/dbraw/zinc/41/86/88/697418688.db2.gz SGZWWWJEDADERX-CJNGLKHVSA-N 0 0 304.390 1.911 10 10 DDCERN O=C1N[C@H](c2ccc(N3CCCCC3)cc2)N2CCOC[C@@H]12 ZINC000093885505 296395426 /nfs/dbraw/zinc/39/54/26/296395426.db2.gz QFNOPXDFEBYSQV-HOTGVXAUSA-N 0 0 301.390 1.506 10 10 DDCERN CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1cccc(O)c1O ZINC000185827069 407514211 /nfs/dbraw/zinc/51/42/11/407514211.db2.gz QCCRMCAYNOSROI-JTQLQIEISA-N 0 0 302.334 1.517 10 10 DDCERN C[C@H](NC(=O)c1cccc(O)c1O)c1nnc2n1CCCC2 ZINC000193137362 222145509 /nfs/dbraw/zinc/14/55/09/222145509.db2.gz JULQKKGESUFMNW-VIFPVBQESA-N 0 0 302.334 1.517 10 10 DDCERN Cc1cnn(CCNC(=O)NCc2ccc(N(C)C)c(F)c2)c1 ZINC000118067491 696672293 /nfs/dbraw/zinc/67/22/93/696672293.db2.gz DYMLQCCLTKVYLT-UHFFFAOYSA-N 0 0 319.384 1.896 10 10 DDCERN COC(=O)/C=C/c1ccc(N2CC[C@H](C)[C@@H](O)C2)c([N+](=O)[O-])c1 ZINC000092978240 353877881 /nfs/dbraw/zinc/87/78/81/353877881.db2.gz PYFCZBNXPZEDGT-RBZUQTFTSA-N 0 0 320.345 1.988 10 10 DDCERN CN1C(=O)C(=CNC2C3CC4CC(C3)CC2C4)C(=O)N(C)C1=O ZINC000121042634 696705339 /nfs/dbraw/zinc/70/53/39/696705339.db2.gz SAQBDEXSVYDJOH-UHFFFAOYSA-N 0 0 317.389 1.335 10 10 DDCERN CCCC(=O)N[C@@H]1CCCN(C(=O)c2cccc(O)c2O)C1 ZINC000188355095 519875541 /nfs/dbraw/zinc/87/55/41/519875541.db2.gz GWGYRWAQUPQIJA-LLVKDONJSA-N 0 0 306.362 1.619 10 10 DDCERN CC(=O)NC1CN(C(=O)NCCCSc2nccs2)C1 ZINC000190249241 697586649 /nfs/dbraw/zinc/58/66/49/697586649.db2.gz PLVQJTGCOPLQHW-UHFFFAOYSA-N 0 0 314.436 1.155 10 10 DDCERN C=C(C=C1[NH2+]CCS1)C1SC(=S)N(CC(=O)[O-])C1=O ZINC000038612167 183004620 /nfs/dbraw/zinc/00/46/20/183004620.db2.gz XVUGKIXCNARGQF-DMDUXHFBSA-N 0 0 316.429 1.383 10 10 DDCERN CCCC(=O)N[C@@H]1CCCN(C(=O)c2ccc(C)c(O)c2O)C1 ZINC000177679153 408683079 /nfs/dbraw/zinc/68/30/79/408683079.db2.gz CFPHQEKYWJVQII-GFCCVEGCSA-N 0 0 320.389 1.927 10 10 DDCERN COC(=O)[C@@H]1C[C@H]1C(=O)NCCCSc1nccs1 ZINC000114374184 696660363 /nfs/dbraw/zinc/66/03/63/696660363.db2.gz LIFGZDDFORVQBJ-RKDXNWHRSA-N 0 0 300.405 1.551 10 10 DDCERN [O-]c1c(Br)cccc1C[NH2+][C@@H]1CCOC[C@@H]1O ZINC000706777610 699244518 /nfs/dbraw/zinc/24/45/18/699244518.db2.gz HGGUPPICPAGPSN-MNOVXSKESA-N 0 0 302.168 1.394 10 10 DDCERN [O-]c1c(F)cc(Br)cc1C[NH2+][C@H]1CCOC[C@H]1O ZINC000715719944 699276160 /nfs/dbraw/zinc/27/61/60/699276160.db2.gz HKVVWXKPGVUSLA-WDEREUQCSA-N 0 0 320.158 1.533 10 10 DDCERN C[C@H](Nc1ccc(S(N)(=O)=O)cc1)c1ccc(O)cc1O ZINC000020021285 182179847 /nfs/dbraw/zinc/17/98/47/182179847.db2.gz FOVYCQICAQBPRP-VIFPVBQESA-N 0 0 308.359 1.918 10 10 DDCERN O=C1c2c(cc(O)cc2O)O[C@@]1(O)Cc1ccc(O)c(O)c1 ZINC000013311875 560214186 /nfs/dbraw/zinc/21/41/86/560214186.db2.gz VCLACNNZBMRRES-HNNXBMFYSA-N 0 0 304.254 1.015 10 10 in-vitro DDCERN COC(=O)CCC(=O)Nc1sc2c(c1C(=O)OC)CCC2 ZINC000005510760 181251273 /nfs/dbraw/zinc/25/12/73/181251273.db2.gz QUEWEUPLMACXPF-UHFFFAOYSA-N 0 0 311.359 1.915 10 10 DDCERN COc1ccc(O)c(CNC(=O)N[C@@H]2CCCn3ncnc32)c1 ZINC000176519141 408385241 /nfs/dbraw/zinc/38/52/41/408385241.db2.gz MEXUWLCDFQICCL-GFCCVEGCSA-N 0 0 317.349 1.327 10 10 DDCERN Cc1cc(O)c(C[N@@H+]2C[C@@H](C)O[C@H](C(N)=O)C2)cc1C(C)C ZINC000120296904 696693573 /nfs/dbraw/zinc/69/35/73/696693573.db2.gz FMVYMHKFVZGESQ-WBMJQRKESA-N 0 0 306.406 1.899 10 10 DDCERN