smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccccc2)C(=O)/C1=C/N1CCN(C)CC1 ZINC000005504993 390966275 /nfs/dbraw/zinc/96/62/75/390966275.db2.gz KUSGVCTXJLNDIY-NTCAYCPXSA-N 0 1 284.363 1.540 50 10 CDCAMN CCCCCCNC=C1C(=O)NC(=O)N(C(C)(C)C)C1=O ZINC000005732150 170135059 /nfs/dbraw/zinc/13/50/59/170135059.db2.gz ZODTYJRVDHUACU-ZHACJKMWSA-N 0 1 295.383 1.917 50 10 CDCAMN COc1ccc(C=C2C(=O)NC(=O)N(C)C2=O)c(OC)c1 ZINC000008768801 170354899 /nfs/dbraw/zinc/35/48/99/170354899.db2.gz NKLSPRRKOUDXQL-UXBLZVDNSA-N 0 1 290.275 1.636 50 10 CDCAMN Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21 ZINC000002981572 279324250 /nfs/dbraw/zinc/32/42/50/279324250.db2.gz LIWOPDBINUULRR-UHFFFAOYSA-N 0 1 269.260 1.768 50 10 CDCAMN O=C1NC(=O)/C(=C\c2ccc(N3CCCC3)cc2)N1 ZINC000000033931 280278201 /nfs/dbraw/zinc/27/82/01/280278201.db2.gz DBBPIJZZBFBDRE-FMIVXFBMSA-N 0 1 257.293 1.467 50 10 CDCAMN CC1(C)S[C@H](c2ccccc2O)[NH2+][C@H]1C(=O)[O-] ZINC000003107897 355994182 /nfs/dbraw/zinc/99/41/82/355994182.db2.gz HRLVWWHWYVOSPG-VHSXEESVSA-N 0 1 253.323 1.959 50 10 CDCAMN O=C1NC(=O)C(=Cc2ccc(Cl)c(Cl)c2)C(=O)N1 ZINC000003157608 355995335 /nfs/dbraw/zinc/99/53/35/355995335.db2.gz QCMSLEGYKUUIKJ-UHFFFAOYSA-N 0 1 285.086 1.743 50 10 CDCAMN COc1ccc(N2CCN(CCn3cncn3)CC2)cc1 ZINC000253393891 373683131 /nfs/dbraw/zinc/68/31/31/373683131.db2.gz PHZCNMAIDMMOLI-UHFFFAOYSA-N 0 1 287.367 1.109 50 10 CDCAMN CC(C)Oc1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000002842698 260010336 /nfs/dbraw/zinc/01/03/36/260010336.db2.gz SSAMPGRBROHXCB-UHFFFAOYSA-N 0 1 274.276 1.223 50 10 CDCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000000436816 355911646 /nfs/dbraw/zinc/91/16/46/355911646.db2.gz JACYHASNAIMQNG-GXDHUFHOSA-N 0 1 280.283 1.854 50 10 CDCAMN O=C1NC(=O)C(=Cc2c(Cl)cccc2Cl)C(=O)N1 ZINC000003157617 296356522 /nfs/dbraw/zinc/35/65/22/296356522.db2.gz SQYOZZVSVQWNJN-UHFFFAOYSA-N 0 1 285.086 1.743 50 10 CDCAMN COc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1 ZINC000100247302 533617718 /nfs/dbraw/zinc/61/77/18/533617718.db2.gz VJUROJBWDHBLOX-UHFFFAOYSA-N 0 1 277.276 1.827 50 10 CDCAMN CN1C(=O)NC(=O)/C(=C\C=C\c2ccccc2)C1=O ZINC000000481122 277016155 /nfs/dbraw/zinc/01/61/55/277016155.db2.gz KTUXDZXCUWESKB-OSODFHRSSA-N 0 1 256.261 1.334 50 10 CDCAMN CC(C)(C)N1C(=O)NC(=O)/C(=C\c2ccccc2)C1=O ZINC000013957109 356368063 /nfs/dbraw/zinc/36/80/63/356368063.db2.gz LHIQITPPHBZINO-PKNBQFBNSA-N 0 1 272.304 1.947 50 10 CDCAMN CNC(=O)C(C)(C)N(C)Cc1cc(F)ccc1O ZINC000067643089 357616929 /nfs/dbraw/zinc/61/69/29/357616929.db2.gz DPAAZIXQLYENMK-UHFFFAOYSA-N 0 1 254.305 1.488 50 10 CDCAMN CC(C)(C)N1C(=O)NC(=O)C(=CNCc2ccco2)C1=O ZINC000101054303 374154116 /nfs/dbraw/zinc/15/41/16/374154116.db2.gz QOXAXUBECFRTIJ-NTMALXAHSA-N 0 1 291.307 1.130 50 10 CDCAMN O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1 ZINC000009066469 260034488 /nfs/dbraw/zinc/03/44/88/260034488.db2.gz NSJGTQPGBBWIIQ-UHFFFAOYSA-N 0 1 260.205 1.005 50 10 biogenic,in-vitro CDCAMN O=C1c2ccccc2C2=NNS(=O)(=O)c3cccc1c32 ZINC000005731728 285023628 /nfs/dbraw/zinc/02/36/28/285023628.db2.gz IFQGEZBDNPEOBL-UHFFFAOYSA-N 0 1 284.296 1.275 50 10 CDCAMN CCn1nncc1CNCc1ccc(OC)c(C)c1 ZINC000841859233 617318899 /nfs/dbraw/zinc/31/88/99/617318899.db2.gz ACVQANGJEUCDMH-UHFFFAOYSA-N 0 1 260.341 1.905 50 10 CDCAMN CN(C)c1ccc(CN2CCN(c3ncccn3)CC2)cc1 ZINC000019537488 356491374 /nfs/dbraw/zinc/49/13/74/356491374.db2.gz CIYZXTDXTARSKN-UHFFFAOYSA-N 0 1 297.406 1.865 50 10 CDCAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccco1 ZINC000000192663 284860442 /nfs/dbraw/zinc/86/04/42/284860442.db2.gz GUIWKJPLRVPTPU-UKTHLTGXSA-N 0 1 296.282 1.942 50 10 CDCAMN N#[N+]C=C([O-])CCCCN1C(=O)c2ccccc2C1=O ZINC000004836863 170026466 /nfs/dbraw/zinc/02/64/66/170026466.db2.gz GBYUOCUMOBIARR-UHFFFAOYSA-N 0 1 271.276 1.323 50 10 CDCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1O ZINC000016488413 260099259 /nfs/dbraw/zinc/09/92/59/260099259.db2.gz CAAFDHKQRXOTLT-RAXLEYEMSA-N 0 1 280.283 1.854 50 10 CDCAMN N=C1Nc2nc3ccccc3n2[C@@H](c2ccc(O)c(O)c2)N1 ZINC000004624000 356038723 /nfs/dbraw/zinc/03/87/23/356038723.db2.gz POKKWSJDJRAGOW-ZDUSSCGKSA-N 0 1 295.302 1.735 50 10 CDCAMN Cc1cc(C)nc(NC(=N)NCc2ccc(O)c(O)c2)n1 ZINC000585138563 342216253 /nfs/dbraw/zinc/21/62/53/342216253.db2.gz BSCVXYCGJRBBAY-UHFFFAOYSA-N 0 1 287.323 1.641 50 10 CDCAMN Cc1ccc(NC(=O)C(O)=C2SC(=S)NC2=O)cc1 ZINC000100721214 358834099 /nfs/dbraw/zinc/83/40/99/358834099.db2.gz KPRGJIODSXFODZ-SECBINFHSA-N 0 1 294.357 1.019 50 10 CDCAMN O=C1NC(=O)C(=Cc2c(O)ccc3ccccc32)C(=O)N1 ZINC000018007938 364863622 /nfs/dbraw/zinc/86/36/22/364863622.db2.gz NEUALXKGDKXUIK-UHFFFAOYSA-N 0 1 282.255 1.295 50 10 biogenic CDCAMN O=C1NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000003157622 284855942 /nfs/dbraw/zinc/85/59/42/284855942.db2.gz BRGHLSCNAIQJPE-UHFFFAOYSA-N 0 1 261.193 1.185 50 10 CDCAMN O=[N+]([O-])c1ccc([O-])c(C[N@@H+]2CCC[C@@H](O)C2)c1 ZINC000004988263 900889724 /nfs/dbraw/zinc/88/97/24/900889724.db2.gz VVOIIVAXZCUBLV-LLVKDONJSA-N 0 1 252.270 1.257 50 10 CDCAMN N=C1Nc2nc3ccccc3n2[C@@H](c2cccc(O)c2O)N1 ZINC000007125931 362838381 /nfs/dbraw/zinc/83/83/81/362838381.db2.gz ICQVOLGJBKKXGV-ZDUSSCGKSA-N 0 1 295.302 1.544 50 10 CDCAMN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccccc1O ZINC000000368300 355906907 /nfs/dbraw/zinc/90/69/07/355906907.db2.gz PTLFPMPTGGNEIG-UKTHLTGXSA-N 0 1 298.273 1.993 50 10 CDCAMN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])C(C)(C)S2)c(O)c1 ZINC000005304290 170084671 /nfs/dbraw/zinc/08/46/71/170084671.db2.gz AVOIFVFKIMECBF-QWRGUYRKSA-N 0 1 283.349 1.968 50 10 CDCAMN COC[C@@H](C)[NH2+]Cc1cc(-c2cncnc2)ccc1[O-] ZINC000012131945 754540441 /nfs/dbraw/zinc/54/04/41/754540441.db2.gz MFVVNQHJPXTKEQ-LLVKDONJSA-N 0 1 273.336 1.974 50 10 CDCAMN CC/C(C)=C1\C(=O)NN(c2ccc(C(=O)OC)cc2)C1=O ZINC000000331662 355904749 /nfs/dbraw/zinc/90/47/49/355904749.db2.gz DFSLAGJYZPBBOV-FMIVXFBMSA-N 0 1 288.303 1.578 50 10 CDCAMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1CN=O ZINC000016160700 356433118 /nfs/dbraw/zinc/43/31/18/356433118.db2.gz DBQYIUIFECPCNX-POHAHGRESA-N 0 1 251.673 1.925 50 10 CDCAMN CC(=O)c1ccc(O)c(CN2CCOCC2)c1O ZINC000038313937 174139526 /nfs/dbraw/zinc/13/95/26/174139526.db2.gz DKXPQRBLGPFPOZ-UHFFFAOYSA-N 0 1 251.282 1.133 50 10 CDCAMN O=C1NC(=O)C(=CNc2cccc(Cl)c2)C(=O)N1 ZINC000002561876 355975425 /nfs/dbraw/zinc/97/54/25/355975425.db2.gz RQEYTJXTTBEKIE-UHFFFAOYSA-N 0 1 265.656 1.002 50 10 CDCAMN CSc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000008739034 170353454 /nfs/dbraw/zinc/35/34/54/170353454.db2.gz VVDFOFACMUPTQO-UHFFFAOYSA-N 0 1 262.290 1.998 50 10 CDCAMN CN1CCN(c2ccc(CNC(=O)c3ccco3)cc2)CC1 ZINC000000130994 536421295 /nfs/dbraw/zinc/42/12/95/536421295.db2.gz KRVWPOWEABPSHY-UHFFFAOYSA-N 0 1 299.374 1.961 50 10 CDCAMN [O-]c1ccc(Cl)cc1C[NH2+]CCCN1CCOCC1 ZINC000004435686 356352315 /nfs/dbraw/zinc/35/23/15/356352315.db2.gz ZCVNIHADDNMRDK-UHFFFAOYSA-N 0 1 284.787 1.858 50 10 CDCAMN CCCCCCN1C(=O)NC(=O)C(=CNC2CC2)C1=O ZINC000101041504 374154338 /nfs/dbraw/zinc/15/43/38/374154338.db2.gz VHUMSDUPATYNPF-PKNBQFBNSA-N 0 1 279.340 1.281 50 10 CDCAMN O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)C(=O)N1 ZINC000002949488 375378379 /nfs/dbraw/zinc/37/83/79/375378379.db2.gz NMWKASDAVXARFG-UHFFFAOYSA-N 0 1 284.193 1.455 50 10 CDCAMN COc1ccc(C=C2C(=O)NC(=O)NC2=S)c(OC)c1 ZINC000031942767 375855091 /nfs/dbraw/zinc/85/50/91/375855091.db2.gz BYSBWNHNUZRNDZ-UITAMQMPSA-N 0 1 292.316 1.458 50 10 CDCAMN CC1=NN(c2nn[nH]n2)C(=O)C1=Cc1ccc(N(C)C)cc1 ZINC000012412735 390203058 /nfs/dbraw/zinc/20/30/58/390203058.db2.gz WKTYMGPGFMGXGG-WQLSENKSSA-N 0 1 297.322 1.072 50 10 CDCAMN N=C1Nc2nc3ccccc3n2[C@H](c2cccc(O)c2O)N1 ZINC000007125921 362839071 /nfs/dbraw/zinc/83/90/71/362839071.db2.gz ICQVOLGJBKKXGV-CYBMUJFWSA-N 0 1 295.302 1.544 50 10 CDCAMN CC(C)([N+](=O)[O-])[N+](=O)N=S(=O)([O-])c1ccccc1 ZINC000225406423 936505865 /nfs/dbraw/zinc/50/58/65/936505865.db2.gz OEEFGKIZPXSNNB-UHFFFAOYSA-N 0 1 274.278 1.242 50 10 CDCAMN CC(C)([N+](=O)[O-])/[N+]([O-])=N/S(=O)(=O)c1ccccc1 ZINC000225406423 936505867 /nfs/dbraw/zinc/50/58/67/936505867.db2.gz OEEFGKIZPXSNNB-UHFFFAOYSA-N 0 1 274.278 1.242 50 10 CDCAMN CNC(=O)c1nc[nH]c1N=Nc1c(C)nn(C)c1C ZINC000252600740 368359181 /nfs/dbraw/zinc/35/91/81/368359181.db2.gz DTQRJWMFQVLBKX-UHFFFAOYSA-N 0 1 261.289 1.535 50 10 CDCAMN Cc1ccc2[nH]c(=O)c(C=C3C(=O)NC(=O)NC3=O)cc2c1 ZINC000008690010 281023388 /nfs/dbraw/zinc/02/33/88/281023388.db2.gz ILJUOPDTYBNOCY-UHFFFAOYSA-N 0 1 297.270 1.426 50 10 CDCAMN O=[N+]([O-])c1ccc([O-])c(C[N@@H+]2CCC[C@H](O)C2)c1 ZINC000004988259 789789043 /nfs/dbraw/zinc/78/90/43/789789043.db2.gz VVOIIVAXZCUBLV-NSHDSACASA-N 0 1 252.270 1.257 50 10 CDCAMN CC(C)(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000003211146 277267584 /nfs/dbraw/zinc/26/75/84/277267584.db2.gz MFCJABRSZVZKPB-UHFFFAOYSA-N 0 1 272.304 1.734 50 10 CDCAMN CSc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1 ZINC000015722988 277531409 /nfs/dbraw/zinc/53/14/09/277531409.db2.gz WIZCRUUGHPJDMK-YFHOEESVSA-N 0 1 276.317 1.500 50 10 CDCAMN [O-]c1ccc(-c2cnccn2)cc1C[N@H+]1CCC[C@H](O)C1 ZINC000011788431 356278997 /nfs/dbraw/zinc/27/89/97/356278997.db2.gz OFECAPMIZSXAKR-AWEZNQCLSA-N 0 1 285.347 1.806 50 10 CDCAMN [O-]c1ccc(-c2cnccn2)cc1C[N@@H+]1CCC[C@H](O)C1 ZINC000011788431 356279003 /nfs/dbraw/zinc/27/90/03/356279003.db2.gz OFECAPMIZSXAKR-AWEZNQCLSA-N 0 1 285.347 1.806 50 10 CDCAMN CN1C(=O)NC(=O)/C(=C\c2ccc(Br)o2)C1=O ZINC000000229788 276879742 /nfs/dbraw/zinc/87/97/42/276879742.db2.gz CZAHKKNSJDGQJE-GQCTYLIASA-N 0 1 299.080 1.134 50 10 CDCAMN O=C1NC(=O)C(=Cc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1 ZINC000002897820 355987563 /nfs/dbraw/zinc/98/75/63/355987563.db2.gz XJKIXQOQSRHFNM-UHFFFAOYSA-N 0 1 295.638 1.838 50 10 CDCAMN Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000012437071 356300193 /nfs/dbraw/zinc/30/01/93/356300193.db2.gz HKWIDRXBBGGJJR-XYOKQWHBSA-N 0 1 299.286 1.280 50 10 CDCAMN CCCCCCNC=C1C(=O)NC(=O)N(C(C)(C)C)C1=O ZINC000101041822 374154235 /nfs/dbraw/zinc/15/42/35/374154235.db2.gz ZODTYJRVDHUACU-KHPPLWFESA-N 0 1 295.383 1.917 50 10 CDCAMN COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000000244844 277867916 /nfs/dbraw/zinc/86/79/16/277867916.db2.gz IXYLVJHFJKDHRM-NSCUHMNNSA-N 0 1 272.260 1.001 50 10 CDCAMN CN(C)c1ccc(/C=C/CN2CCN(CCO)CC2)cc1 ZINC000019634614 356493975 /nfs/dbraw/zinc/49/39/75/356493975.db2.gz BLNJDOKGLUEBKJ-ONEGZZNKSA-N 0 1 289.423 1.376 50 10 CDCAMN CCN(CC)c1ccc(/C=C2/NC(=O)NC2=O)cc1 ZINC000000071294 358346485 /nfs/dbraw/zinc/34/64/85/358346485.db2.gz QSFFDFDTLWXQFV-FMIVXFBMSA-N 0 1 259.309 1.713 50 10 CDCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(O)cc1O ZINC000000353723 359575821 /nfs/dbraw/zinc/57/58/21/359575821.db2.gz GTJHGVHCUABGAA-MDWZMJQESA-N 0 1 296.282 1.559 50 10 CDCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000012629365 390204163 /nfs/dbraw/zinc/20/41/63/390204163.db2.gz JACYHASNAIMQNG-UVTDQMKNSA-N 0 1 280.283 1.854 50 10 CDCAMN CN(C)c1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1 ZINC000006356919 170195158 /nfs/dbraw/zinc/19/51/58/170195158.db2.gz RDLTVRGWKIZIKV-LBPRGKRZSA-N 0 1 268.382 1.029 50 10 CDCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccn1 ZINC000004675758 570247849 /nfs/dbraw/zinc/24/78/49/570247849.db2.gz CZFNDCULVPKNEU-JLHYYAGUSA-N 0 1 265.272 1.543 50 10 CDCAMN Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C)cn1 ZINC000000105726 355887345 /nfs/dbraw/zinc/88/73/45/355887345.db2.gz WWFGHMZQCXLPAE-NTUHNPAUSA-N 0 1 296.330 1.978 50 10 CDCAMN CC1=NN(c2ccccc2)C(=O)/C1=C\N1CCN(C)CC1 ZINC000012615443 275925939 /nfs/dbraw/zinc/92/59/39/275925939.db2.gz KUSGVCTXJLNDIY-QINSGFPZSA-N 0 1 284.363 1.540 50 10 CDCAMN Nc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(O)cc1 ZINC000095464214 358922949 /nfs/dbraw/zinc/92/29/49/358922949.db2.gz DPWXHSYCTAHUGT-UHFFFAOYSA-N 0 1 299.739 1.824 50 10 CDCAMN CC1=NN(c2ccccc2)C(=O)C1=CNn1cnnc1 ZINC000100498067 358830811 /nfs/dbraw/zinc/83/08/11/358830811.db2.gz KYXRDQUEBUMDKU-KPKJPENVSA-N 0 1 268.280 1.128 50 10 CDCAMN CCc1cccc(CC)c1NC=C1C(=O)NC(=O)NC1=O ZINC000005576454 281439151 /nfs/dbraw/zinc/43/91/51/281439151.db2.gz QTXSESALANLOQL-UHFFFAOYSA-N 0 1 287.319 1.473 50 10 CDCAMN Cc1nc([C@H](C)NCc2ccc3c(c2)CCO3)n[nH]1 ZINC000392421967 836486098 /nfs/dbraw/zinc/48/60/98/836486098.db2.gz QMSZTFOXQKMEQN-VIFPVBQESA-N 0 1 258.325 1.899 50 10 CDCAMN Cc1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N1C ZINC000016989476 356450866 /nfs/dbraw/zinc/45/08/66/356450866.db2.gz IBQBKDVDXNMVPP-KPKJPENVSA-N 0 1 255.277 1.999 50 10 CDCAMN COc1cc([N+](=O)[O-])cc(C[N@H+]2CCC[C@H](O)C2)c1[O-] ZINC000004985851 170049013 /nfs/dbraw/zinc/04/90/13/170049013.db2.gz SZTSSYSRPNZFKZ-NSHDSACASA-N 0 1 282.296 1.266 50 10 CDCAMN O=C1NC(=O)N(C2CCCCCC2)C(=O)C1=CNC1CC1 ZINC000005624769 170121427 /nfs/dbraw/zinc/12/14/27/170121427.db2.gz OIEWSLOJJXNIOG-FMIVXFBMSA-N 0 1 291.351 1.424 50 10 CDCAMN CN1C(=O)NC(=O)C(=Cc2nc3ccccc3[nH]2)C1=O ZINC000008973346 276879794 /nfs/dbraw/zinc/87/97/94/276879794.db2.gz ZAYRTXNZWGSVSF-SREVYHEPSA-N 0 1 270.248 1.495 50 10 CDCAMN CNC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O ZINC000004573271 277260237 /nfs/dbraw/zinc/26/02/37/277260237.db2.gz XCCPRHYZABQUOA-UHFFFAOYSA-N 0 1 281.267 1.527 50 10 CDCAMN Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-] ZINC000002898058 390196371 /nfs/dbraw/zinc/19/63/71/390196371.db2.gz BOQSEFMSDBFTRA-UHFFFAOYSA-N 0 1 275.220 1.493 50 10 CDCAMN COc1ccc(Cl)cc1NC=C1C(=O)NC(=O)NC1=O ZINC000009058976 170362684 /nfs/dbraw/zinc/36/26/84/170362684.db2.gz QGGZDWJQBOEFOH-UHFFFAOYSA-N 0 1 295.682 1.010 50 10 CDCAMN Cc1cc(N2CCOCC2)ccc1/C=C1/NC(=O)NC1=O ZINC000000202305 355895162 /nfs/dbraw/zinc/89/51/62/355895162.db2.gz RHMIINDSKIKUDI-UKTHLTGXSA-N 0 1 287.319 1.012 50 10 CDCAMN COC(=O)c1cc2cc(OC)c(O)c(O)c2c(=O)c(O)c1 ZINC000004784722 170016896 /nfs/dbraw/zinc/01/68/96/170016896.db2.gz SJWDPQWJAGOLBQ-UHFFFAOYSA-N 0 1 292.243 1.112 50 10 CDCAMN CC1(C)OC(=O)C(=CNc2cccc(O)c2)C(=O)O1 ZINC000100247444 527795425 /nfs/dbraw/zinc/79/54/25/527795425.db2.gz AVIREOXHSCCICX-UHFFFAOYSA-N 0 1 263.249 1.524 50 10 CDCAMN O=[N+]([O-])c1ccc([O-])c(C[N@@H+]2CCC[C@@H](CO)C2)c1 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299.330 1.345 50 10 CDCAMN O=C1NC(=O)C(=Cc2ccc(OC[C@@H]3CO3)cc2)C(=O)N1 ZINC000017196010 296355029 /nfs/dbraw/zinc/35/50/29/296355029.db2.gz CHCCDQFIZLCPOC-SNVBAGLBSA-N 0 1 288.259 1.054 50 10 CDCAMN Cc1c(O)cc2c(c1O)C(=O)c1ccc(O)cc1C2=O ZINC000014814150 280250294 /nfs/dbraw/zinc/25/02/94/280250294.db2.gz JKJVBHYKKRDSPP-UHFFFAOYSA-N 0 1 270.240 1.887 50 10 biogenic,in-vitro CDCAMN CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O ZINC000002898101 355987576 /nfs/dbraw/zinc/98/75/76/355987576.db2.gz KEEFIMLMVVPNFZ-UHFFFAOYSA-N 0 1 294.694 1.488 50 10 CDCAMN CN1CC[NH+](Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000019635138 356494432 /nfs/dbraw/zinc/49/44/32/356494432.db2.gz OQTJVMVMZPOGRU-UHFFFAOYSA-N 0 1 251.286 1.048 50 10 CDCAMN O=C1NC(=O)C(=Cc2cnc(-c3ccccc3)nc2)C(=O)N1 ZINC000017195277 363993886 /nfs/dbraw/zinc/99/38/86/363993886.db2.gz OPCKEJNHDJFGOD-UHFFFAOYSA-N 0 1 294.270 1.733 50 10 CDCAMN O=C1NC(=O)C(=Cc2ccc(N3CCCC3)cc2)C(=O)N1 ZINC000004704735 296356391 /nfs/dbraw/zinc/35/63/91/296356391.db2.gz 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/nfs/dbraw/zinc/27/91/09/356279109.db2.gz OFECAPMIZSXAKR-CQSZACIVSA-N 0 1 285.347 1.806 50 10 CDCAMN [O-]c1ccc(-c2cnccn2)cc1C[N@@H+]1CCC[C@@H](O)C1 ZINC000011788430 356279113 /nfs/dbraw/zinc/27/91/13/356279113.db2.gz OFECAPMIZSXAKR-CQSZACIVSA-N 0 1 285.347 1.806 50 10 CDCAMN Nc1ccc(CN2CCN(c3ccccn3)CC2)cc1 ZINC000019265961 356478992 /nfs/dbraw/zinc/47/89/92/356478992.db2.gz ALWICBCNMAZLTJ-UHFFFAOYSA-N 0 1 268.364 1.986 50 10 CDCAMN CCOC(=O)c1ccc(N2NC(=O)C(=C(C)C)C2=O)cc1 ZINC000005333995 170086710 /nfs/dbraw/zinc/08/67/10/170086710.db2.gz JCMYZUJCAGUQFS-UHFFFAOYSA-N 0 1 288.303 1.578 50 10 CDCAMN COCCC[NH2+]Cc1cc(-c2cnccn2)ccc1[O-] ZINC000012003397 712471555 /nfs/dbraw/zinc/47/15/55/712471555.db2.gz RLASETOAHLARED-UHFFFAOYSA-N 0 1 273.336 1.975 50 10 CDCAMN COc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1O ZINC000003913373 356012652 /nfs/dbraw/zinc/01/26/52/356012652.db2.gz UONSFKQBHNZYMD-XVKPBYJWSA-N 0 1 255.295 1.189 50 10 CDCAMN O=[N+]([O-])c1ccc([O-])c(C[N@@H+]2CCC[C@H](CO)C2)c1 ZINC000004988804 900890155 /nfs/dbraw/zinc/89/01/55/900890155.db2.gz MKXWIJUULJRYRR-JTQLQIEISA-N 0 1 266.297 1.505 50 10 CDCAMN COCc1[nH][nH]c(=O)c1C=Nc1ccc(F)cc1F ZINC000095921751 185031552 /nfs/dbraw/zinc/03/15/52/185031552.db2.gz RXUBSYXXKAOESS-VMPITWQZSA-N 0 1 267.235 1.393 50 10 CDCAMN CN1C(=O)NC(=O)C(=Cc2ccc3c(c2)OCO3)C1=O ZINC000009059091 356190907 /nfs/dbraw/zinc/19/09/07/356190907.db2.gz YYINFXRUJFVXOC-XBXARRHUSA-N 0 1 274.232 1.347 50 10 CDCAMN COc1ccc(C(=O)C[N+]#N)c(Br)c1[O-] ZINC000004831059 170025455 /nfs/dbraw/zinc/02/54/55/170025455.db2.gz DSZVEOLBAIRYPE-UHFFFAOYSA-N 0 1 271.070 1.647 50 10 CDCAMN COc1cc(C=C2C(=O)NC(=O)N(C)C2=O)ccc1O ZINC000008971762 170359931 /nfs/dbraw/zinc/35/99/31/170359931.db2.gz MACYTTBAYNVBAX-VMPITWQZSA-N 0 1 276.248 1.333 50 10 CDCAMN CN1C(=O)NC(=O)C(=Cc2ccc([N+](=O)[O-])o2)C1=O ZINC000017043467 276879813 /nfs/dbraw/zinc/87/98/13/276879813.db2.gz JDXMQMFUMIPHFW-GQCTYLIASA-N 0 1 265.181 1.120 50 10 CDCAMN Cc1[nH][nH]c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000100151350 363509133 /nfs/dbraw/zinc/50/91/33/363509133.db2.gz YBSUCKWZHIFPRY-VMPITWQZSA-N 0 1 251.673 1.847 50 10 CDCAMN COC(=O)C1C(C)=NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000000058754 355882332 /nfs/dbraw/zinc/88/23/32/355882332.db2.gz JKXZZCNQWHPQPE-ZDUSSCGKSA-N 0 1 289.335 1.554 50 10 CDCAMN Cc1nc([C@@H](C)NCc2ccc3c(c2)CCO3)n[nH]1 ZINC000392421966 682400589 /nfs/dbraw/zinc/40/05/89/682400589.db2.gz QMSZTFOXQKMEQN-SECBINFHSA-N 0 1 258.325 1.899 50 10 CDCAMN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])C(C)(C)S2)c(O)c1 ZINC000005304808 170084610 /nfs/dbraw/zinc/08/46/10/170084610.db2.gz AVOIFVFKIMECBF-MNOVXSKESA-N 0 1 283.349 1.968 50 10 CDCAMN CC(C)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 ZINC000044827497 175259731 /nfs/dbraw/zinc/25/97/31/175259731.db2.gz UJGOLFZELQJCMN-UHFFFAOYSA-N 0 1 273.292 1.472 50 10 CDCAMN C[NH+](C)Cc1c([O-])ccc2nc3n(c(=O)c21)CCC3 ZINC000062001275 276809979 /nfs/dbraw/zinc/80/99/79/276809979.db2.gz QTJFXPZWLZSXBJ-UHFFFAOYSA-N 0 1 259.309 1.110 50 10 biogenic CDCAMN CN1C(=O)NC(=O)/C(=C\c2cc3ccccc3[nH]2)C1=O ZINC000001225663 693198805 /nfs/dbraw/zinc/19/88/05/693198805.db2.gz PCLSLBKXXQGUKD-JXMROGBWSA-N 0 1 269.260 1.260 50 10 CDCAMN O=C1NC(=O)N(C2CC2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000017197084 356456747 /nfs/dbraw/zinc/45/67/47/356456747.db2.gz JXTLRFJXBYANKD-GHXNOFRVSA-N 0 1 295.298 1.997 50 10 CDCAMN CC(C)(C)c1ccc(N=Nc2c(N)[nH][nH]c2=O)cc1 ZINC000100371980 358828493 /nfs/dbraw/zinc/82/84/93/358828493.db2.gz YKCVXXQDNHBTKZ-OGNJIVFWSA-N 0 1 259.313 1.838 50 10 CDCAMN CC(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000002981442 390146507 /nfs/dbraw/zinc/14/65/07/390146507.db2.gz ODDJSBMNRIYRRZ-UHFFFAOYSA-N 0 1 258.277 1.559 50 10 CDCAMN O=C1NC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N1 ZINC000003157652 280277236 /nfs/dbraw/zinc/27/72/36/280277236.db2.gz FIJMDYJMWFWCIA-UHFFFAOYSA-N 0 1 255.233 1.758 50 10 biogenic CDCAMN C[C@@H](O)C[NH2+]Cc1cc(-c2cnccn2)ccc1[O-] ZINC000821336586 925578858 /nfs/dbraw/zinc/57/88/58/925578858.db2.gz FKADTHQDKPDNGT-SNVBAGLBSA-N 0 1 259.309 1.320 50 10 CDCAMN CN(C)c1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000006356918 170195235 /nfs/dbraw/zinc/19/52/35/170195235.db2.gz RDLTVRGWKIZIKV-GFCCVEGCSA-N 0 1 268.382 1.029 50 10 CDCAMN O=C1NC(=O)C(=Cc2ccc(OCCCF)cc2)C(=O)N1 ZINC000004050255 356015739 /nfs/dbraw/zinc/01/57/39/356015739.db2.gz LPENQWBENVVTAL-UHFFFAOYSA-N 0 1 292.266 1.174 50 10 CDCAMN CN1C(=O)NC(=O)C(=CNc2ccc(Cl)cc2)C1=O ZINC000005648680 1164537156 /nfs/dbraw/zinc/53/71/56/1164537156.db2.gz QSBWTHDIHGNNJX-RMKNXTFCSA-N 0 1 279.683 1.344 50 10 CDCAMN CC1=NN(c2nn[nH]n2)C(=O)C1=Cc1cccs1 ZINC000012412907 390203153 /nfs/dbraw/zinc/20/31/53/390203153.db2.gz DDIBSJKCPDULPT-YVMONPNESA-N 0 1 260.282 1.067 50 10 CDCAMN Cc1[nH]c2ccccc2c1/C=C1/C(=O)NC(=O)N(C)C1=O ZINC000000492462 300891996 /nfs/dbraw/zinc/89/19/96/300891996.db2.gz CFVYTJNEFPUREG-XFFZJAGNSA-N 0 1 283.287 1.568 50 10 CDCAMN CCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000001791242 528656722 /nfs/dbraw/zinc/65/67/22/528656722.db2.gz UBKXCWMMMQFXJT-UHFFFAOYSA-N 0 1 274.276 1.225 50 10 CDCAMN CCn1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c2ccccc21 ZINC000013511591 356348073 /nfs/dbraw/zinc/34/80/73/356348073.db2.gz HVWRELDFXRVTJN-XYOKQWHBSA-N 0 1 297.314 1.753 50 10 CDCAMN CCCOc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1 ZINC000002919217 375371471 /nfs/dbraw/zinc/37/14/71/375371471.db2.gz RJYWGXCASXKURR-FMIVXFBMSA-N 0 1 288.303 1.567 50 10 CDCAMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c2ccccc12 ZINC000003003608 355990884 /nfs/dbraw/zinc/99/08/84/355990884.db2.gz UCWJIJGZYBHIIH-UHFFFAOYSA-N 0 1 296.282 1.598 50 10 CDCAMN COc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O ZINC000005175593 362017094 /nfs/dbraw/zinc/01/70/94/362017094.db2.gz KHWPUYRFAFJOBC-UHFFFAOYSA-N 0 1 280.667 1.098 50 10 CDCAMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(O)cc1 ZINC000013800852 356358870 /nfs/dbraw/zinc/35/88/70/356358870.db2.gz MRUQKFUETQQGDX-ZSOIEALJSA-N 0 1 297.314 1.980 50 10 CDCAMN O=C1NC(=O)C(=Cc2ccc3c(c2)OCCO3)C(=O)N1 ZINC000003038008 296354871 /nfs/dbraw/zinc/35/48/71/296354871.db2.gz GNLHVZXEVYCRFT-UHFFFAOYSA-N 0 1 274.232 1.048 50 10 CDCAMN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNn1cnnc1 ZINC000095471486 358968527 /nfs/dbraw/zinc/96/85/27/358968527.db2.gz PGFZWPVFWQSSLI-AUWJEWJLSA-N 0 1 296.334 1.745 50 10 CDCAMN CCCOc1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000002854161 355984450 /nfs/dbraw/zinc/98/44/50/355984450.db2.gz VFOJJKTULFZCSL-UHFFFAOYSA-N 0 1 274.276 1.225 50 10 CDCAMN CCCCOc1ccccc1C=C1C(=O)NC(=O)NC1=O ZINC000002901690 375367797 /nfs/dbraw/zinc/36/77/97/375367797.db2.gz PXLAWGUDSZYTCB-UHFFFAOYSA-N 0 1 288.303 1.615 50 10 CDCAMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000004093953 375866268 /nfs/dbraw/zinc/86/62/68/375866268.db2.gz AGCVXWHFVKPVQQ-UHFFFAOYSA-N 0 1 280.667 1.098 50 10 CDCAMN CNC(=O)CN(C)Cc1c(O)ccc2ccc(OC)cc21 ZINC000012883453 356329451 /nfs/dbraw/zinc/32/94/51/356329451.db2.gz RGZRXDCFBQPZKO-UHFFFAOYSA-N 0 1 288.347 1.732 50 10 CDCAMN CCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005098821 170066084 /nfs/dbraw/zinc/06/60/84/170066084.db2.gz TVNUSCVHKASEQH-AWEZNQCLSA-N 0 1 299.440 1.295 50 10 CDCAMN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccc(O)c1 ZINC000000368317 355907249 /nfs/dbraw/zinc/90/72/49/355907249.db2.gz NYINLKJBYCEJAT-NTEUORMPSA-N 0 1 298.273 1.993 50 10 CDCAMN CCc1cccc(C)c1NC=C1C(=O)NC(=O)NC1=O ZINC000044827500 175259986 /nfs/dbraw/zinc/25/99/86/175259986.db2.gz YFJFBKMPTYMELC-UHFFFAOYSA-N 0 1 273.292 1.219 50 10 CDCAMN O=C1NC(=O)/C(=C\c2ccc(N3CCCC3)c(F)c2)N1 ZINC000000202310 359297762 /nfs/dbraw/zinc/29/77/62/359297762.db2.gz WOFLNVPWVFZYRD-DHZHZOJOSA-N 0 1 275.283 1.606 50 10 CDCAMN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(O)c1 ZINC000033309458 359318499 /nfs/dbraw/zinc/31/84/99/359318499.db2.gz NYINLKJBYCEJAT-ZROIWOOFSA-N 0 1 298.273 1.993 50 10 CDCAMN CSc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1 ZINC000000122088 278170952 /nfs/dbraw/zinc/17/09/52/278170952.db2.gz WIZCRUUGHPJDMK-JXMROGBWSA-N 0 1 276.317 1.500 50 10 CDCAMN C[N@H+]1CCC/C1=C/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000004170989 356020681 /nfs/dbraw/zinc/02/06/81/356020681.db2.gz XRPBPDKTWVNSMF-XEQVNJCQSA-N 0 1 298.389 1.425 50 10 CDCAMN COCc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC ZINC000015007619 361873061 /nfs/dbraw/zinc/87/30/61/361873061.db2.gz SUGJTSFESNHKDK-UHFFFAOYSA-N 0 1 290.275 1.431 50 10 CDCAMN COCCC[NH2+]Cc1cc(-c2cncnc2)ccc1[O-] ZINC000012029472 358527391 /nfs/dbraw/zinc/52/73/91/358527391.db2.gz JZGAQZMBKVKEQM-UHFFFAOYSA-N 0 1 273.336 1.975 50 10 CDCAMN CC[NH+](CC)Cc1c(=O)[nH][n-]c1-c1ccccc1O ZINC000248269268 362161135 /nfs/dbraw/zinc/16/11/35/362161135.db2.gz UYNHGQRAZQLCMV-NSHDSACASA-N 0 1 261.325 1.184 50 10 CDCAMN COC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000000058753 355882377 /nfs/dbraw/zinc/88/23/77/355882377.db2.gz JKXZZCNQWHPQPE-CYBMUJFWSA-N 0 1 289.335 1.554 50 10 CDCAMN Cc1cc(N2CCCC2)ccc1/C=C1/NC(=O)NC1=O ZINC000000303504 278707804 /nfs/dbraw/zinc/70/78/04/278707804.db2.gz VNPKOPDPVQAVJD-UKTHLTGXSA-N 0 1 271.320 1.776 50 10 CDCAMN Cn1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c2ccccc21 ZINC000000229769 294195547 /nfs/dbraw/zinc/19/55/47/294195547.db2.gz UUXISRURQPRBDN-XFFZJAGNSA-N 0 1 283.287 1.270 50 10 CDCAMN COc1cccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1O ZINC000003913374 356012909 /nfs/dbraw/zinc/01/29/09/356012909.db2.gz UONSFKQBHNZYMD-GMSGAONNSA-N 0 1 255.295 1.189 50 10 CDCAMN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])C(C)(C)S2)c(O)c1 ZINC000005304843 170084631 /nfs/dbraw/zinc/08/46/31/170084631.db2.gz AVOIFVFKIMECBF-GHMZBOCLSA-N 0 1 283.349 1.968 50 10 CDCAMN O=C1NC(=O)C(=CNc2cccc3ccccc32)C(=O)N1 ZINC000008974174 170360071 /nfs/dbraw/zinc/36/00/71/170360071.db2.gz RTVYSXXGDDZKBU-UHFFFAOYSA-N 0 1 281.271 1.502 50 10 CDCAMN O=C1NC(=O)C(=CC=Cc2ccc([N+](=O)[O-])o2)C(=O)N1 ZINC000000332537 280277267 /nfs/dbraw/zinc/27/72/67/280277267.db2.gz ARLZGCMAOWAQKG-OWOJBTEDSA-N 0 1 277.192 1.334 50 10 CDCAMN COc1ccc2c(C=C3C(=O)NC(=O)NC3=O)cccc2c1 ZINC000240555657 391328399 /nfs/dbraw/zinc/32/83/99/391328399.db2.gz GWYWWGDLEIAVPN-UHFFFAOYSA-N 0 1 296.282 1.598 50 10 CDCAMN CN1C(=O)NC(=O)/C(=C/c2ccc(Br)o2)C1=O ZINC000005061636 825131103 /nfs/dbraw/zinc/13/11/03/825131103.db2.gz 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