smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)NC(NC(C)=O)c1ccc(N(C)C)cc1 ZINC000000388902 342685770 /nfs/dbraw/zinc/68/57/70/342685770.db2.gz YYPJDXAXWCIFEK-UHFFFAOYSA-N 0 0 249.314 1.023 50 10 BDCARN O=C1NC(=S)S/C1=C/c1ccncc1 ZINC000001234198 187244835 /nfs/dbraw/zinc/24/48/35/187244835.db2.gz KNTSNHQKRQFSSZ-FNORWQNLSA-N 0 0 222.294 1.570 50 10 BDCARN Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1 ZINC000035186160 343288618 /nfs/dbraw/zinc/28/86/18/343288618.db2.gz PBXAKOQQFUMWLR-LLVKDONJSA-N 0 0 235.287 1.569 50 10 BDCARN Cc1cccc(C=C2SC(N)=NC2=O)c1 ZINC000016905049 179002738 /nfs/dbraw/zinc/00/27/38/179002738.db2.gz FJNDZSHIXSEBLR-TWGQIWQCSA-N 0 0 218.281 1.924 50 10 BDCARN CN1C(=O)/C(=C\c2ccc[nH]2)SC1=S ZINC000004844564 346610441 /nfs/dbraw/zinc/61/04/41/346610441.db2.gz WAEVPGVPMXQYCA-FNORWQNLSA-N 0 0 224.310 1.846 50 10 BDCARN O=C1C(=O)C2[C@H]3CC[C@H]4C1[C@H]1CC[C@H]2C1C43 ZINC000005134483 356363808 /nfs/dbraw/zinc/36/38/08/356363808.db2.gz KFPQILVZXPVTDW-ILVOXQTCSA-N 0 0 216.280 1.683 50 10 BDCARN O=[N+]([O-])c1cc2c(cc1Cl)no[n+]2[O-] ZINC000002026132 360151312 /nfs/dbraw/zinc/15/13/12/360151312.db2.gz RNPSVLLBWNIFEB-UHFFFAOYSA-N 0 0 215.552 1.023 50 10 BDCARN Nc1ccc(-n2nnnc2-c2ccco2)cc1 ZINC000000873979 181697076 /nfs/dbraw/zinc/69/70/76/181697076.db2.gz QVODMKDZBXLLSB-UHFFFAOYSA-N 0 0 227.227 1.505 50 10 BDCARN Cc1nc(N)sc1-c1csc(N)n1 ZINC000004116961 372145590 /nfs/dbraw/zinc/14/55/90/372145590.db2.gz ZHOXUJNGYDQBHR-UHFFFAOYSA-N 0 0 212.303 1.739 50 10 BDCARN O=C1C(=O)c2ncccc2-c2cccnc21 ZINC000002041224 182712969 /nfs/dbraw/zinc/71/29/69/182712969.db2.gz VLPADTBFADIFKG-UHFFFAOYSA-N 0 0 210.192 1.523 50 10 in-man BDCARN Cc1nnc(CN(C)Cc2ccccc2O)o1 ZINC000111236093 383843278 /nfs/dbraw/zinc/84/32/78/383843278.db2.gz KAAXCVMRTPCTET-UHFFFAOYSA-N 0 0 233.271 1.716 50 10 BDCARN N#[N+][N-]S(=O)(=O)c1cccc2nsnc21 ZINC000034669782 385288871 /nfs/dbraw/zinc/28/88/71/385288871.db2.gz KNQNADSWXHJJRT-UHFFFAOYSA-N 0 0 241.257 1.690 50 10 BDCARN C[C@@H]1CN(c2ccc(N)cc2)C[C@H](C)O1 ZINC000012410556 132321447 /nfs/dbraw/zinc/32/14/47/132321447.db2.gz SMOGUURTGJUNNJ-AOOOYVTPSA-N 0 0 206.289 1.882 50 10 BDCARN COc1ccc(C=C2SC(N)=NC2=O)cc1 ZINC000012416847 175047982 /nfs/dbraw/zinc/04/79/82/175047982.db2.gz VLWZKYOCVFKBBT-TWGQIWQCSA-N 0 0 234.280 1.624 50 10 BDCARN C[C@@H](Nn1cnnc1)c1cc(Cl)ccc1O ZINC000000526627 342689384 /nfs/dbraw/zinc/68/93/84/342689384.db2.gz FJVNVFKWUSPLRI-SSDOTTSWSA-N 0 0 238.678 1.942 50 10 BDCARN O=C1NC(=S)S/C1=C\c1cccc(O)c1 ZINC000012407284 342851895 /nfs/dbraw/zinc/85/18/95/342851895.db2.gz ZCQNEHSJTBPNPT-YVMONPNESA-N 0 0 237.305 1.881 50 10 BDCARN CC(=O)N(C)CCOc1ccc(N)cc1 ZINC000033421379 187256650 /nfs/dbraw/zinc/25/66/50/187256650.db2.gz SJXXYOPQADDFFE-UHFFFAOYSA-N 0 0 208.261 1.126 50 10 BDCARN Cc1cccc(/N=N/N2CCC(=O)N2)c1 ZINC000100145263 179003619 /nfs/dbraw/zinc/00/36/19/179003619.db2.gz IHTGIJJZABUXDC-ACCUITESSA-N 0 0 204.233 1.731 50 10 BDCARN CC(C)N(C)C(=O)Cc1ccc(N)cc1 ZINC000022177243 187319267 /nfs/dbraw/zinc/31/92/67/187319267.db2.gz HTNLMDUSSZASFH-UHFFFAOYSA-N 0 0 206.289 1.678 50 10 BDCARN Cn1ccc(C(=O)Nc2ccc(N)cc2)n1 ZINC000002537574 180687995 /nfs/dbraw/zinc/68/79/95/180687995.db2.gz KWYAUSLUAUUAOB-UHFFFAOYSA-N 0 0 216.244 1.255 50 10 BDCARN CC(=O)NC1=NC(=O)/C(=C\c2ccccc2)S1 ZINC000004492246 187928601 /nfs/dbraw/zinc/92/86/01/187928601.db2.gz QMKPYQOFBUYLQJ-JXMROGBWSA-N 0 0 246.291 1.793 50 10 BDCARN NC1=NC(=O)C(=Cc2ccccc2)S1 ZINC000012375746 181338057 /nfs/dbraw/zinc/33/80/57/181338057.db2.gz SRILECHSVYTLLS-SOFGYWHQSA-N 0 0 204.254 1.616 50 10 BDCARN Cc1nn(C)c(C)c1N=Nc1nc[nH]c1C(N)=O ZINC000252634633 364628350 /nfs/dbraw/zinc/62/83/50/364628350.db2.gz WPMYXHVLNJJYDY-UHFFFAOYSA-N 0 0 247.262 1.274 50 10 BDCARN Nc1ccc(-n2cnc(Br)n2)cc1 ZINC000066054532 383844784 /nfs/dbraw/zinc/84/47/84/383844784.db2.gz GYJPUYXXOGKMEE-UHFFFAOYSA-N 0 0 239.076 1.612 50 10 BDCARN COC[C@@H](O)CNc1ccccc1OC ZINC000000792397 383880968 /nfs/dbraw/zinc/88/09/68/383880968.db2.gz JKJOHPWKFVWNEG-VIFPVBQESA-N 0 0 211.261 1.114 50 10 BDCARN Cc1nnc(COc2ccc(N)cc2)o1 ZINC000038055850 384064134 /nfs/dbraw/zinc/06/41/34/384064134.db2.gz MGVPSGWCYWTPRM-UHFFFAOYSA-N 0 0 205.217 1.539 50 10 BDCARN O=C1OCCN1N[N+](=O)c1ccccc1 ZINC000008775350 384218333 /nfs/dbraw/zinc/21/83/33/384218333.db2.gz QOKROYWKMVTYGK-BENRWUELSA-N 0 0 207.189 1.648 50 10 BDCARN O=c1[nH]nc2[nH]c3c(cc1-2)C(=O)c1ccccc1-3 ZINC000018200991 384992527 /nfs/dbraw/zinc/99/25/27/384992527.db2.gz WIIKZBUPHUOEMX-UHFFFAOYSA-N 0 0 237.218 1.875 50 10 BDCARN CN(C)c1ccc(/C=C2/NC(=O)N(C)C2=O)cc1 ZINC000004677119 172969088 /nfs/dbraw/zinc/96/90/88/172969088.db2.gz AAJGGYQVYUHWJS-DHZHZOJOSA-N 0 0 245.282 1.275 50 10 BDCARN CNC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000095938526 173212137 /nfs/dbraw/zinc/21/21/37/173212137.db2.gz WVPRPUSHXMSAQV-TWGQIWQCSA-N 0 0 204.273 1.512 50 10 BDCARN CNC(=O)[C@@H]1CCCN1/N=N/c1ccccc1 ZINC000001414461 173298412 /nfs/dbraw/zinc/29/84/12/173298412.db2.gz QELSGHLOGSLCNQ-AKCBPTIMSA-N 0 0 232.287 1.896 50 10 BDCARN COc1ccc(N2CCS[C@@H]2C(N)=O)cc1 ZINC000000053522 175139602 /nfs/dbraw/zinc/13/96/02/175139602.db2.gz NZGYHKXDABSGEJ-LLVKDONJSA-N 0 0 238.312 1.060 50 10 BDCARN CCc1cc(=O)oc2c(O)c(O)ccc12 ZINC000000615051 342691035 /nfs/dbraw/zinc/69/10/35/342691035.db2.gz HQQDEMPEVPICJD-UHFFFAOYSA-N 0 0 206.197 1.767 50 10 biogenic BDCARN O=C1CSC(=S)N1CCc1ccncc1 ZINC000026423436 343104791 /nfs/dbraw/zinc/10/47/91/343104791.db2.gz GZDMOZZJDFUYIH-UHFFFAOYSA-N 0 0 238.337 1.484 50 10 BDCARN Nc1ccc(CCN2CCOC2=O)cc1 ZINC000035677244 343301756 /nfs/dbraw/zinc/30/17/56/343301756.db2.gz UFZDPIAAXRLUNR-UHFFFAOYSA-N 0 0 206.245 1.264 50 10 BDCARN CN1C(=O)N(C)C(c2ccccc2O)N(C)C1=O ZINC000039233251 343386953 /nfs/dbraw/zinc/38/69/53/343386953.db2.gz FTIVRAKZKPPDGC-UHFFFAOYSA-N 0 0 249.270 1.440 50 10 BDCARN Cc1ccccc1N1NC(=O)C(C)(C)C1=O ZINC000013362475 179297500 /nfs/dbraw/zinc/29/75/00/179297500.db2.gz OBJJOZNYBKSQNL-UHFFFAOYSA-N 0 0 218.256 1.399 50 10 BDCARN Cc1nc2c(n1C)C(=O)c1ccccc1C2=O ZINC000000184652 180072219 /nfs/dbraw/zinc/07/22/19/180072219.db2.gz DSABGXKNIWFVGX-UHFFFAOYSA-N 0 0 226.235 1.504 50 10 BDCARN N#C[N-][N+](=O)c1ccc2oc(=O)ccc2c1 ZINC000225442646 181026290 /nfs/dbraw/zinc/02/62/90/181026290.db2.gz IVDUVBFZDZDHHH-UHFFFAOYSA-N 0 0 216.176 1.759 50 10 BDCARN CN1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000004571397 359653147 /nfs/dbraw/zinc/65/31/47/359653147.db2.gz ULZXZRKTTRIMFQ-SOFGYWHQSA-N 0 0 236.321 1.913 50 10 BDCARN Nc1cccc2c1C(=O)c1cccc(N)c1C2=O ZINC000003850742 181749347 /nfs/dbraw/zinc/74/93/47/181749347.db2.gz VWBVCOPVKXNMMZ-UHFFFAOYSA-N 0 0 238.246 1.626 50 10 in-vitro BDCARN O=C1CSC(=S)N1Cc1ccco1 ZINC000001045046 182771274 /nfs/dbraw/zinc/77/12/74/182771274.db2.gz POEGXFNVFURMLC-UHFFFAOYSA-N 0 0 213.283 1.640 50 10 BDCARN COC(=O)/C=C1\SC(c2ccccc2)=NC1=O ZINC000012367815 384313579 /nfs/dbraw/zinc/31/35/79/384313579.db2.gz UULRQTXXQBUEGC-CLFYSBASSA-N 0 0 247.275 1.764 50 10 BDCARN NC1=C2C(=CC(=O)NC2=O)[N-][N@@H+]1c1ccccc1 ZINC000100254451 387284733 /nfs/dbraw/zinc/28/47/33/387284733.db2.gz QDQPFDKWYQPJRB-UHFFFAOYSA-N 0 0 242.238 1.414 50 10 BDCARN CC1(C)C(=O)NN(c2ccc(Cl)cc2)C1=O ZINC000013362479 388131809 /nfs/dbraw/zinc/13/18/09/388131809.db2.gz KQCTZICUZPZUOF-UHFFFAOYSA-N 0 0 238.674 1.744 50 10 BDCARN Nc1nonc1N=Nc1ccc(O)cc1 ZINC000005344389 983098205 /nfs/dbraw/zinc/09/82/05/983098205.db2.gz WXOVYDRBUVBCOB-ZHACJKMWSA-N 0 0 205.177 1.773 50 10 BDCARN O=C1CSC(=S)N1c1ccc(O)cc1 ZINC000000966840 342694985 /nfs/dbraw/zinc/69/49/85/342694985.db2.gz YUUFJQSSWHKSBR-UHFFFAOYSA-N 0 0 225.294 1.757 50 10 BDCARN O=[N+]([O-])c1ccc(/N=N/N2CCOCC2)cc1 ZINC000018060634 342930962 /nfs/dbraw/zinc/93/09/62/342930962.db2.gz KCLBHNXQRYEECM-VAWYXSNFSA-N 0 0 236.231 1.926 50 10 BDCARN CCS(=O)(=O)Nc1ccc(N)cc1 ZINC000020157032 342972999 /nfs/dbraw/zinc/97/29/99/342972999.db2.gz CPPJVBODPOBMCV-UHFFFAOYSA-N 0 0 200.263 1.030 50 10 BDCARN CC(=O)N1CCCN(c2ccc(N)cc2)CC1 ZINC000020270764 342979600 /nfs/dbraw/zinc/97/96/00/342979600.db2.gz NAGIUNDJXZEGFW-UHFFFAOYSA-N 0 0 233.315 1.327 50 10 BDCARN CCOc1cccc(CN2CCOCC2)c1O ZINC000023281748 343063041 /nfs/dbraw/zinc/06/30/41/343063041.db2.gz GKPXFXSTEWDRNY-UHFFFAOYSA-N 0 0 237.299 1.623 50 10 BDCARN Cc1ccc(O)c(C2=NN(C)C(=O)CC2)c1 ZINC000005542422 359658719 /nfs/dbraw/zinc/65/87/19/359658719.db2.gz YOXLOJFPIWJIPZ-UHFFFAOYSA-N 0 0 218.256 1.657 50 10 BDCARN c1nncn1NCc1ccc(N2CCCC2)cc1 ZINC000007365406 183356305 /nfs/dbraw/zinc/35/63/05/183356305.db2.gz FKZQQGYQSBTCML-UHFFFAOYSA-N 0 0 243.314 1.622 50 10 BDCARN [NH3+]Cc1cccc(Br)c1[O-] ZINC000042411478 384216707 /nfs/dbraw/zinc/21/67/07/384216707.db2.gz ABAAPYCSQHRWNS-UHFFFAOYSA-N 0 0 202.051 1.613 50 10 BDCARN O=Cc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000012695002 384331311 /nfs/dbraw/zinc/33/13/11/384331311.db2.gz QSCTZTIMXSIZQE-UITAMQMPSA-N 0 0 249.316 1.988 50 10 BDCARN O=C1NN=CC1=CNc1ccccc1Cl ZINC000100392065 384431423 /nfs/dbraw/zinc/43/14/23/384431423.db2.gz GHGIIBIZZBWCGP-ALCCZGGFSA-N 0 0 221.647 1.751 50 10 BDCARN CCC1(NC)C(=O)c2ccccc2C1=O ZINC000019885249 384552415 /nfs/dbraw/zinc/55/24/15/384552415.db2.gz LDYGJOOHMBDCHE-UHFFFAOYSA-N 0 0 203.241 1.434 50 10 BDCARN C[C@@H]1COC[C@@H](C)N1C(=O)Cc1ccc(N)cc1 ZINC000237462147 176346153 /nfs/dbraw/zinc/34/61/53/176346153.db2.gz BSSUGXCJBXNJKO-GHMZBOCLSA-N 0 0 248.326 1.447 50 10 BDCARN CONC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000084081380 491121207 /nfs/dbraw/zinc/12/12/07/491121207.db2.gz JCYUBENKIAHUQU-UHFFFAOYSA-N 0 0 245.282 1.780 50 10 BDCARN COc1ccc(N2CCOCC2)cc1N ZINC000022122026 536705330 /nfs/dbraw/zinc/70/53/30/536705330.db2.gz WGLBNSMEXOFRHQ-UHFFFAOYSA-N 0 0 208.261 1.114 50 10 BDCARN Cc1cc(CNS(C)(=O)=O)ccc1N(C)C ZINC000071924092 178029461 /nfs/dbraw/zinc/02/94/61/178029461.db2.gz PEGBSWFBPQQQIX-UHFFFAOYSA-N 0 0 242.344 1.110 50 10 BDCARN O=C1NC(=S)NC(=O)C1=Cc1ccco1 ZINC000017747695 342927921 /nfs/dbraw/zinc/92/79/21/342927921.db2.gz VQRARDATQWRHGF-UHFFFAOYSA-N 0 0 222.225 1.034 50 10 BDCARN Nc1ccc(C[NH+]2CCSCC2)cc1 ZINC000020256963 342978985 /nfs/dbraw/zinc/97/89/85/342978985.db2.gz KCEPOOYWVQZKEV-UHFFFAOYSA-N 0 0 208.330 1.818 50 10 BDCARN Cc1oncc1C(=O)Nc1ccc(N)cc1 ZINC000021954379 187254339 /nfs/dbraw/zinc/25/43/39/187254339.db2.gz HKAIIVIKEDGLLU-UHFFFAOYSA-N 0 0 217.228 1.818 50 10 BDCARN C[NH+](C)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000032155470 187256562 /nfs/dbraw/zinc/25/65/62/187256562.db2.gz DMNVKQMHEBSETA-UHFFFAOYSA-N 0 0 241.203 1.270 50 10 BDCARN NN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000004815436 344321456 /nfs/dbraw/zinc/32/14/56/344321456.db2.gz AKGLQVRMOUEOTF-GQCTYLIASA-N 0 0 242.350 1.823 50 10 BDCARN CN(C)c1ccc(CN2CCOCC2)cc1 ZINC000023282262 350202497 /nfs/dbraw/zinc/20/24/97/350202497.db2.gz SKSNFXBQRYDTGY-UHFFFAOYSA-N 0 0 220.316 1.585 50 10 BDCARN CC1=NNC(=O)C1=CNc1ccccc1 ZINC000095921848 188016467 /nfs/dbraw/zinc/01/64/67/188016467.db2.gz MMCABCIWACLBDT-YFHOEESVSA-N 0 0 201.229 1.488 50 10 BDCARN CCN1C(=O)C(=Cc2ccc[nH]2)C(=O)NC1=S ZINC000001299470 353131826 /nfs/dbraw/zinc/13/18/26/353131826.db2.gz MYACENXXIJVDCZ-SOFGYWHQSA-N 0 0 249.295 1.073 50 10 BDCARN [N-]=[N+]=NCC(=O)c1ccc2c(c1)OCCO2 ZINC000100022425 200682007 /nfs/dbraw/zinc/68/20/07/200682007.db2.gz FKYJLMOSGPBBSJ-UHFFFAOYSA-N 0 0 219.200 1.951 50 10 BDCARN NC1=NC(=O)C(=Cc2ccsc2)S1 ZINC000005649235 181338448 /nfs/dbraw/zinc/33/84/48/181338448.db2.gz LMIMBTHCPZTIRH-UTCJRWHESA-N 0 0 210.283 1.677 50 10 BDCARN Nc1ccc(CC(=O)N2CCSCC2)cc1 ZINC000020256780 181703719 /nfs/dbraw/zinc/70/37/19/181703719.db2.gz DCWXHWAAVQCEDD-UHFFFAOYSA-N 0 0 236.340 1.387 50 10 BDCARN c1cc2c(cc1/N=N/N1CCOCC1)OCCO2 ZINC000014628752 183367214 /nfs/dbraw/zinc/36/72/14/183367214.db2.gz HBOBHEUYWXOTDX-BUHFOSPRSA-N 0 0 249.270 1.789 50 10 BDCARN O=C1NN=CC1=CNc1ccccc1Cl ZINC000100392067 384431105 /nfs/dbraw/zinc/43/11/05/384431105.db2.gz GHGIIBIZZBWCGP-FNORWQNLSA-N 0 0 221.647 1.751 50 10 BDCARN O=C1C=CC(=O)N1/N=N/c1ccccc1 ZINC000098074332 384590589 /nfs/dbraw/zinc/59/05/89/384590589.db2.gz RLOAAAFMSIQOAL-VAWYXSNFSA-N 0 0 201.185 1.610 50 10 BDCARN CC(=O)c1cc(O)c(O)c(C(C)=O)c1O ZINC000001460502 387011023 /nfs/dbraw/zinc/01/10/23/387011023.db2.gz VBUDCYFTCRYZAS-UHFFFAOYSA-N 0 0 210.185 1.209 50 10 BDCARN CCNC(=O)N1CCOc2cc(N(C)C)ccc21 ZINC000095409252 388767511 /nfs/dbraw/zinc/76/75/11/388767511.db2.gz CJIWHZDBSTYLHE-UHFFFAOYSA-N 0 0 249.314 1.681 50 10 BDCARN Nc1n[nH]c(N)c1NN=C1C=CC(=O)C=C1 ZINC000238881687 398073229 /nfs/dbraw/zinc/07/32/29/398073229.db2.gz AYZRKFOEZQBUEA-UHFFFAOYSA-N 0 0 218.220 1.695 50 10 in-vitro BDCARN CC1=NN(c2ccccc2)C(=O)C1C=O ZINC000101449665 168135280 /nfs/dbraw/zinc/13/52/80/168135280.db2.gz IVKYQKRWXQIXHB-YFHOEESVSA-N 0 0 202.213 1.851 50 10 BDCARN CCOC(=O)CCc1ccc(O)c(O)c1 ZINC000000156044 170211905 /nfs/dbraw/zinc/21/19/05/170211905.db2.gz MHJZKZOOQLSKTN-UHFFFAOYSA-N 0 0 210.229 1.594 50 10 BDCARN CCOC(=O)Cn1ccc2cc(N)ccc21 ZINC000036949989 170237466 /nfs/dbraw/zinc/23/74/66/170237466.db2.gz FWOUVCXOJRQVQJ-UHFFFAOYSA-N 0 0 218.256 1.787 50 10 BDCARN COC(=O)Cc1nnc2cc(Cl)ccc2n1 ZINC000016189869 173644165 /nfs/dbraw/zinc/64/41/65/173644165.db2.gz PIOOJHRLBFKSID-UHFFFAOYSA-N 0 0 237.646 1.394 50 10 BDCARN COc1ccc(N(CCC(N)=O)C(C)C)cc1 ZINC000009118594 175137536 /nfs/dbraw/zinc/13/75/36/175137536.db2.gz FMPJCJXWFBBVIB-UHFFFAOYSA-N 0 0 236.315 1.785 50 10 BDCARN COc1ccc(NC=C2C=NNC2=O)cc1 ZINC000100363662 175138385 /nfs/dbraw/zinc/13/83/85/175138385.db2.gz KJEBLRAXKOYFBR-SOFGYWHQSA-N 0 0 217.228 1.107 50 10 BDCARN COc1ccc(O)c(CN2CCOCC2)c1 ZINC000023280645 175157607 /nfs/dbraw/zinc/15/76/07/175157607.db2.gz VXTYVOHMIICXCC-UHFFFAOYSA-N 0 0 223.272 1.233 50 10 BDCARN COc1ccc(O)c(CNC(=O)C2CCC2)c1 ZINC000078726262 175158192 /nfs/dbraw/zinc/15/81/92/175158192.db2.gz UHABPPBAFDOSGJ-UHFFFAOYSA-N 0 0 235.283 1.817 50 10 BDCARN CC1(C)OC(=O)C(C=Nc2cccnc2)C(=O)O1 ZINC000253485767 534986177 /nfs/dbraw/zinc/98/61/77/534986177.db2.gz QZUHCJHZZJYTGE-UHFFFAOYSA-N 0 0 248.238 1.214 50 10 BDCARN C[C@H](Nn1cnnc1)c1cc(Cl)ccc1O ZINC000000526625 342689387 /nfs/dbraw/zinc/68/93/87/342689387.db2.gz FJVNVFKWUSPLRI-ZETCQYMHSA-N 0 0 238.678 1.942 50 10 BDCARN Cc1nonc1N=NN=c1[nH]onc1C ZINC000016121522 342906467 /nfs/dbraw/zinc/90/64/67/342906467.db2.gz DVQVXXNQKPQAIY-UHFFFAOYSA-N 0 0 209.169 1.180 50 10 BDCARN COc1ccc(N2CCOCC2)c(N)c1 ZINC000008701851 536704728 /nfs/dbraw/zinc/70/47/28/536704728.db2.gz BECJQIPSWDVBPG-UHFFFAOYSA-N 0 0 208.261 1.114 50 10 BDCARN Nc1ccc(OCC(=O)Nc2nccs2)cc1 ZINC000020155150 342972581 /nfs/dbraw/zinc/97/25/81/342972581.db2.gz DMEKWJUQKBWODF-UHFFFAOYSA-N 0 0 249.295 1.743 50 10 BDCARN C[C@H](C(=O)Nc1ccc(N)cc1)n1cncn1 ZINC000020283268 342980156 /nfs/dbraw/zinc/98/01/56/342980156.db2.gz JIILXZLKCRZMIC-MRVPVSSYSA-N 0 0 231.259 1.060 50 10 BDCARN CC(Nc1ccc(N)cc1)=C1CCOC1=O ZINC000106055112 259349227 /nfs/dbraw/zinc/34/92/27/259349227.db2.gz VYAQFIHGEQGLID-FLIBITNWSA-N 0 0 218.256 1.902 50 10 BDCARN CCOC(=O)CCC1=CC(=O)CS1 ZINC000261493449 136281228 /nfs/dbraw/zinc/28/12/28/136281228.db2.gz BHGQAMUFHMGAQE-UHFFFAOYSA-N 0 0 200.259 1.949 50 10 BDCARN Cn1cccc1C(=O)C(=O)c1cccn1C ZINC000075280224 356938772 /nfs/dbraw/zinc/93/87/72/356938772.db2.gz RBHYKVQDHUBWIQ-UHFFFAOYSA-N 0 0 216.240 1.429 50 10 BDCARN Oc1ccc(-c2ncccc2O)cc1O ZINC000000375097 183266213 /nfs/dbraw/zinc/26/62/13/183266213.db2.gz WSUZJONHBCXHCM-UHFFFAOYSA-N 0 0 203.197 1.865 50 10 BDCARN CCCS(=O)(=O)Nc1ccc(N)cc1 ZINC000021958147 169333683 /nfs/dbraw/zinc/33/36/83/169333683.db2.gz DUUBLKMKQRMPKH-UHFFFAOYSA-N 0 0 214.290 1.421 50 10 BDCARN CCC[C@@H](C(N)=O)c1ccc(O)c(O)c1 ZINC000000402839 169347882 /nfs/dbraw/zinc/34/78/82/169347882.db2.gz GDXQWRJYXZXWMT-MRVPVSSYSA-N 0 0 209.245 1.467 50 10 in-vitro BDCARN C[N+](C)(C)Cc1c([O-])cccc1[N+](=O)[O-] ZINC000000294696 383850822 /nfs/dbraw/zinc/85/08/22/383850822.db2.gz XTLMVRREOMLGQY-UHFFFAOYSA-O 0 0 211.241 1.507 50 10 BDCARN O=CN1CCC(=S)Nc2ccccc21 ZINC000007089618 384174011 /nfs/dbraw/zinc/17/40/11/384174011.db2.gz YKFODXUWTPPGBO-UHFFFAOYSA-N 0 0 206.270 1.792 50 10 BDCARN COC(=O)c1ccc(/N=N/N2CCOCC2)cc1 ZINC000013111948 384350712 /nfs/dbraw/zinc/35/07/12/384350712.db2.gz DDBDXIYOLCLNBW-BUHFOSPRSA-N 0 0 249.270 1.804 50 10 BDCARN Nc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 ZINC000100149466 384618000 /nfs/dbraw/zinc/61/80/00/384618000.db2.gz BYXNEIGIJKUGON-RYUDHWBXSA-N 0 0 244.294 1.948 50 10 BDCARN COC(=O)OCCc1ccc(O)c(O)c1 ZINC000086043763 384981071 /nfs/dbraw/zinc/98/10/71/384981071.db2.gz YUVJIRWJKNBBOI-UHFFFAOYSA-N 0 0 212.201 1.423 50 10 BDCARN C[C@H](O)C[N@H+](C)Cc1cccc(Cl)c1[O-] ZINC000130740934 411437787 /nfs/dbraw/zinc/43/77/87/411437787.db2.gz IGURAORCGKOJCX-QMMMGPOBSA-N 0 0 229.707 1.858 50 10 BDCARN CCn1cc(C=C2SC(=S)NC2=O)cn1 ZINC000002573445 172149886 /nfs/dbraw/zinc/14/98/86/172149886.db2.gz RVPONRQKPHDOJM-CLTKARDFSA-N 0 0 239.325 1.803 50 10 BDCARN CCn1cc(C=C2SC(N)=NC2=O)c(C)n1 ZINC000020606633 172149906 /nfs/dbraw/zinc/14/99/06/172149906.db2.gz FYMVUIVQEOIHOQ-YWEYNIOJSA-N 0 0 236.300 1.140 50 10 BDCARN COc1ccc(/N=N/c2c(N)n[nH]c2N)cc1 ZINC000018176331 175049854 /nfs/dbraw/zinc/04/98/54/175049854.db2.gz QNRNTYHAOBVOKW-BUHFOSPRSA-N 0 0 232.247 1.998 50 10 BDCARN COc1ccc(OC)c(C(=O)C(C)=O)c1 ZINC000002846113 175164235 /nfs/dbraw/zinc/16/42/35/175164235.db2.gz ZQLJBYAHZHXTNV-UHFFFAOYSA-N 0 0 208.213 1.476 50 10 BDCARN CN(C)c1ccc(CNn2cnnc2)cc1 ZINC000000468583 342688241 /nfs/dbraw/zinc/68/82/41/342688241.db2.gz ZPORTAACPUBAHX-UHFFFAOYSA-N 0 0 217.276 1.088 50 10 BDCARN Nc1ccc(CC(=O)NCC2CC2)cc1 ZINC000020154970 347411337 /nfs/dbraw/zinc/41/13/37/347411337.db2.gz ANWYZHYGKGVHEO-UHFFFAOYSA-N 0 0 204.273 1.338 50 10 BDCARN CC1(C)OC(=O)C(=Cc2cccc(O)c2)C(=O)O1 ZINC000001021071 191113524 /nfs/dbraw/zinc/11/35/24/191113524.db2.gz LCLVJNFWTMYFRL-UHFFFAOYSA-N 0 0 248.234 1.612 50 10 BDCARN Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O ZINC000003860170 181720420 /nfs/dbraw/zinc/72/04/20/181720420.db2.gz AQXYVFBSOOBBQV-UHFFFAOYSA-N 0 0 239.230 1.750 50 10 biogenic BDCARN Oc1ccc(C(=S)N2CCOCC2)cc1O ZINC000000039177 183267261 /nfs/dbraw/zinc/26/72/61/183267261.db2.gz HZWBGACCXATQKL-UHFFFAOYSA-N 0 0 239.296 1.106 50 10 BDCARN Oc1ccccc1C1=NN[C@](O)(C(F)(F)F)C1 ZINC000000187708 183302506 /nfs/dbraw/zinc/30/25/06/183302506.db2.gz XBIXRQKLDQLKKB-SECBINFHSA-N 0 0 246.188 1.341 50 10 BDCARN Nc1ccc(N2C(=O)CCCC2=O)cc1 ZINC000002381320 132314837 /nfs/dbraw/zinc/31/48/37/132314837.db2.gz WREGJVIGNZMJOB-UHFFFAOYSA-N 0 0 204.229 1.312 50 10 BDCARN CCNC(=O)C1CCN(c2ccc(N)cc2)CC1 ZINC000032102999 132335134 /nfs/dbraw/zinc/33/51/34/132335134.db2.gz NWDGXAHXBRHABJ-UHFFFAOYSA-N 0 0 247.342 1.621 50 10 BDCARN CNC(=O)C1CCN(c2ccc(N)cc2)CC1 ZINC000033464910 132336161 /nfs/dbraw/zinc/33/61/61/132336161.db2.gz DQJZKZZAGBCISG-UHFFFAOYSA-N 0 0 233.315 1.231 50 10 BDCARN CNC=C1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000006301080 172958627 /nfs/dbraw/zinc/95/86/27/172958627.db2.gz HGUIABCTZGJERO-XYOKQWHBSA-N 0 0 229.283 1.821 50 10 BDCARN COc1ccc(N2CCCNC(=O)C2)cc1 ZINC000020283805 175139702 /nfs/dbraw/zinc/13/97/02/175139702.db2.gz KKOAKZDZAWZPEG-UHFFFAOYSA-N 0 0 220.272 1.022 50 10 BDCARN Cc1cc(O)c(C[NH+]2CCOCC2)cc1C ZINC000033029234 178195188 /nfs/dbraw/zinc/19/51/88/178195188.db2.gz AOXCBRQKKRUDBF-UHFFFAOYSA-N 0 0 221.300 1.841 50 10 BDCARN Nc1ccc(CCC(=O)NC2CC2)cc1 ZINC000001428462 342700647 /nfs/dbraw/zinc/70/06/47/342700647.db2.gz ZFQIJCPXBCHLEE-UHFFFAOYSA-N 0 0 204.273 1.480 50 10 BDCARN CN(C)c1ccc([C@H]([NH3+])CC(=O)[O-])cc1 ZINC000002379815 342719431 /nfs/dbraw/zinc/71/94/31/342719431.db2.gz FBJCAMOGCHOAOL-SNVBAGLBSA-N 0 0 208.261 1.227 50 10 BDCARN O=c1oc2cc(O)c(O)cc2c2c1CCC2 ZINC000008733318 342803989 /nfs/dbraw/zinc/80/39/89/342803989.db2.gz SVJUCZRXXOSNKR-UHFFFAOYSA-N 0 0 218.208 1.693 50 10 biogenic BDCARN O=[N+]([O-])c1cccc(/N=N/N2CCOCC2)c1 ZINC000014628756 342882883 /nfs/dbraw/zinc/88/28/83/342882883.db2.gz RBHSPYCALQCWNC-VAWYXSNFSA-N 0 0 236.231 1.926 50 10 BDCARN Nc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 ZINC000020198579 342976109 /nfs/dbraw/zinc/97/61/09/342976109.db2.gz BYXNEIGIJKUGON-VXGBXAGGSA-N 0 0 244.294 1.948 50 10 BDCARN CC(Nc1ccc(N)cc1)=C1CCOC1=O ZINC000004086862 187246700 /nfs/dbraw/zinc/24/67/00/187246700.db2.gz VYAQFIHGEQGLID-DHZHZOJOSA-N 0 0 218.256 1.902 50 10 BDCARN Cc1nnc(CN(C)c2ccc3c(c2)OCO3)o1 ZINC000095440751 180404919 /nfs/dbraw/zinc/40/49/19/180404919.db2.gz JINYOSXUEBSXLM-UHFFFAOYSA-N 0 0 247.254 1.743 50 10 BDCARN Nc1ccc(Cc2nnc3ncccn23)cc1 ZINC000036827916 181708338 /nfs/dbraw/zinc/70/83/38/181708338.db2.gz XWMFJHBJYMUKND-UHFFFAOYSA-N 0 0 225.255 1.297 50 10 BDCARN Cc1ccn(CCOc2ccc(N)cc2)n1 ZINC000070629224 384127115 /nfs/dbraw/zinc/12/71/15/384127115.db2.gz AHJJRWHVKNSDGJ-UHFFFAOYSA-N 0 0 217.272 1.853 50 10 BDCARN COC(=O)c1sc(SC)cc1O ZINC000051943297 384704069 /nfs/dbraw/zinc/70/40/69/384704069.db2.gz RCNZXUHRNBXXSF-UHFFFAOYSA-N 0 0 204.272 1.962 50 10 BDCARN O=C1c2cccc(O)c2C(=O)c2cccc(O)c21 ZINC000003875803 387553156 /nfs/dbraw/zinc/55/31/56/387553156.db2.gz JPICKYUTICNNNJ-UHFFFAOYSA-N 0 0 240.214 1.873 50 10 biogenic,in-vitro BDCARN CS(=O)(=O)Nc1ccc(O)c(Cl)c1 ZINC000003077159 388363720 /nfs/dbraw/zinc/36/37/20/388363720.db2.gz KFHCRGQSDAWNLS-UHFFFAOYSA-N 0 0 221.665 1.417 50 10 BDCARN O=C1NC(=S)SC1=CNc1ccccn1 ZINC000103711068 410910951 /nfs/dbraw/zinc/91/09/51/410910951.db2.gz SYHJUQDILCTAGE-WAYWQWQTSA-N 0 0 237.309 1.483 50 10 BDCARN CCOc1ccc(N(C)C[C@@H](O)COC)cc1 ZINC000096417906 170549926 /nfs/dbraw/zinc/54/99/26/170549926.db2.gz NIZSOMWRAIYBCR-GFCCVEGCSA-N 0 0 239.315 1.529 50 10 BDCARN COC[C@H](O)CNc1ccccc1OC ZINC000000792395 342692597 /nfs/dbraw/zinc/69/25/97/342692597.db2.gz JKJOHPWKFVWNEG-SECBINFHSA-N 0 0 211.261 1.114 50 10 BDCARN Cc1occc1-c1cc(N)n(CCO)n1 ZINC000012480605 342852429 /nfs/dbraw/zinc/85/24/29/342852429.db2.gz SBLMWLKNPUCOPV-UHFFFAOYSA-N 0 0 207.233 1.026 50 10 BDCARN CN1C(=O)/C(=C\c2ccccn2)SC1=S ZINC000004498222 342875607 /nfs/dbraw/zinc/87/56/07/342875607.db2.gz XPZIEOMDHVVXHE-SOFGYWHQSA-N 0 0 236.321 1.913 50 10 BDCARN CC(=O)NC(=S)Nc1ccc(N)cc1 ZINC000000342204 188100030 /nfs/dbraw/zinc/10/00/30/188100030.db2.gz BXFSFZNTEGICHQ-UHFFFAOYSA-N 0 0 209.274 1.102 50 10 BDCARN CC1(C)OC(=O)C(=Cc2ccco2)C(=O)O1 ZINC000038674068 188110496 /nfs/dbraw/zinc/11/04/96/188110496.db2.gz ITWROCGSIIYNKF-UHFFFAOYSA-N 0 0 222.196 1.499 50 10 BDCARN NC(=O)c1cc(Oc2ccc(N)cc2)ccn1 ZINC000008764127 181292260 /nfs/dbraw/zinc/29/22/60/181292260.db2.gz UWFQBNUDTOONHQ-UHFFFAOYSA-N 0 0 229.239 1.555 50 10 BDCARN NC1=NC(=O)C(=Cc2cccc(F)c2)S1 ZINC000005632139 181337711 /nfs/dbraw/zinc/33/77/11/181337711.db2.gz LVXWMVHIKQNFFL-VMPITWQZSA-N 0 0 222.244 1.755 50 10 BDCARN O=C1CSC(=S)N1c1ccccn1 ZINC000113266320 370396867 /nfs/dbraw/zinc/39/68/67/370396867.db2.gz MNJAVSVDEZOBKF-UHFFFAOYSA-N 0 0 210.283 1.446 50 10 BDCARN [O-][n+]1onc2cc(Cl)c(Cl)cc21 ZINC000000510064 183319101 /nfs/dbraw/zinc/31/91/01/183319101.db2.gz RJNNGGZKQVUQPO-UHFFFAOYSA-N 0 0 205.000 1.768 50 10 BDCARN Nc1sccc1C(=O)NCc1ccco1 ZINC000002522242 383969705 /nfs/dbraw/zinc/96/97/05/383969705.db2.gz JSQOJQNTLSMBGB-UHFFFAOYSA-N 0 0 222.269 1.853 50 10 BDCARN O=C1NN=CC1=CNc1ccc([N+](=O)[O-])cc1 ZINC000004053585 384039007 /nfs/dbraw/zinc/03/90/07/384039007.db2.gz WKZRCOKBOUFSBS-FNORWQNLSA-N 0 0 232.199 1.006 50 10 BDCARN CC(C)C(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000000530912 166710484 /nfs/dbraw/zinc/71/04/84/166710484.db2.gz WYNNHGYMGNNUFV-UHFFFAOYSA-N 0 0 247.342 1.573 50 10 BDCARN CCn1c(C)nc2c1C(=O)c1ccccc1C2=O ZINC000000210615 172137674 /nfs/dbraw/zinc/13/76/74/172137674.db2.gz UZPNLDCCBLZMKN-UHFFFAOYSA-N 0 0 240.262 1.987 50 10 BDCARN COc1cccc(NC=C2C=NNC2=O)c1 ZINC000095921837 175275056 /nfs/dbraw/zinc/27/50/56/175275056.db2.gz QKRRCXXUXVTIRA-SOFGYWHQSA-N 0 0 217.228 1.107 50 10 BDCARN Nc1ccc(NC(=O)c2ccncc2)cc1 ZINC000000412379 342687238 /nfs/dbraw/zinc/68/72/38/342687238.db2.gz UIBFGQPYFGQNJD-UHFFFAOYSA-N 0 0 213.240 1.916 50 10 BDCARN COC(=O)c1sc2[nH]c(=O)cc(C)c2c1N ZINC000005401614 342763266 /nfs/dbraw/zinc/76/32/66/342763266.db2.gz HGPZHIQPUNFPET-UHFFFAOYSA-N 0 0 238.268 1.267 50 10 BDCARN Cn1cc(/C=C2/SC(=S)N(C)C2=O)cn1 ZINC000002787567 342793430 /nfs/dbraw/zinc/79/34/30/342793430.db2.gz QRAPWTSMONNETH-XVNBXDOJSA-N 0 0 239.325 1.251 50 10 BDCARN CCN(CC)C(=O)Cc1ccc(N)cc1 ZINC000012481032 342852758 /nfs/dbraw/zinc/85/27/58/342852758.db2.gz IHFMITFYRHDQCA-UHFFFAOYSA-N 0 0 206.289 1.680 50 10 BDCARN Nc1n[nH]c(N)c1NN=C1C=CC(=O)C=C1 ZINC000100424605 398335401 /nfs/dbraw/zinc/33/54/01/398335401.db2.gz AYZRKFOEZQBUEA-SEYXRHQNSA-N 0 0 218.220 1.695 50 10 in-vitro BDCARN CC[NH+]1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000019362365 342946759 /nfs/dbraw/zinc/94/67/59/342946759.db2.gz VMHXSKKIIPIJBK-UHFFFAOYSA-N 0 0 247.386 1.890 50 10 BDCARN Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 ZINC000035186159 343288599 /nfs/dbraw/zinc/28/85/99/343288599.db2.gz PBXAKOQQFUMWLR-NSHDSACASA-N 0 0 235.287 1.569 50 10 BDCARN Cc1nc(NCc2cc(C)ccc2O)n(C)n1 ZINC000162499306 371699713 /nfs/dbraw/zinc/69/97/13/371699713.db2.gz DWZCREWSGRTQOW-UHFFFAOYSA-N 0 0 232.287 1.750 50 10 BDCARN Oc1ccc(Cl)cc1CNn1cnnc1 ZINC000000793986 183272829 /nfs/dbraw/zinc/27/28/29/183272829.db2.gz DXHHDPYDOJGYAV-UHFFFAOYSA-N 0 0 224.651 1.381 50 10 BDCARN N#[N+]CC(=O)CCNC(=S)Nc1ccccc1 ZINC000004794631 183317612 /nfs/dbraw/zinc/31/76/12/183317612.db2.gz HCWCDWBPAGYASS-UHFFFAOYSA-N 0 0 248.311 1.233 50 10 BDCARN CCCS(=O)(=O)Nc1ccc(O)cc1 ZINC000002638131 169334318 /nfs/dbraw/zinc/33/43/18/169334318.db2.gz ZCSHAWXBOQBJSG-UHFFFAOYSA-N 0 0 215.274 1.544 50 10 BDCARN CCC[C@H](C(N)=O)c1ccc(O)c(O)c1 ZINC000000402838 383864488 /nfs/dbraw/zinc/86/44/88/383864488.db2.gz GDXQWRJYXZXWMT-QMMMGPOBSA-N 0 0 209.245 1.467 50 10 in-vitro BDCARN CCCCOC(=O)c1cc(O)c(O)c(O)c1 ZINC000001665979 383917311 /nfs/dbraw/zinc/91/73/11/383917311.db2.gz XOPOEBVTQYAOSV-UHFFFAOYSA-N 0 0 226.228 1.760 50 10 biogenic,in-vitro BDCARN O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 ZINC000003860369 384030100 /nfs/dbraw/zinc/03/01/00/384030100.db2.gz QBPFLULOKWLNNW-UHFFFAOYSA-N 0 0 240.214 1.873 50 10 endogenous,world BDCARN O=C1NN=CC1=CNc1cccc(Cl)c1 ZINC000100404401 384446255 /nfs/dbraw/zinc/44/62/55/384446255.db2.gz HJQFYYMBZYCGBG-ALCCZGGFSA-N 0 0 221.647 1.751 50 10 BDCARN Nc1n[nH]c(N)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000242701513 386549624 /nfs/dbraw/zinc/54/96/24/386549624.db2.gz WGDRKGIORBVJCJ-UHFFFAOYSA-N 0 0 247.218 1.898 50 10 BDCARN Cn1ccc2c1nccc2-c1ccc[nH]c1=O ZINC000072154338 410026357 /nfs/dbraw/zinc/02/63/57/410026357.db2.gz IUWXOPDXEGBXSF-UHFFFAOYSA-N 0 0 225.251 1.929 50 10 BDCARN CC1=NN(c2ccccc2)C(=O)/C1=C/N(C)C ZINC000100251224 168135017 /nfs/dbraw/zinc/13/50/17/168135017.db2.gz ZKMQJGARZNSQNV-FMIVXFBMSA-N 0 0 229.283 1.855 50 10 BDCARN CCOC(=O)c1cc(O)c(O)c(OC)c1 ZINC000044200574 170292750 /nfs/dbraw/zinc/29/27/50/170292750.db2.gz WKTHQEDVWJCEQZ-UHFFFAOYSA-N 0 0 212.201 1.283 50 10 BDCARN COCCOC(=O)/N=N\C(=O)OCCOC ZINC000100007777 174342670 /nfs/dbraw/zinc/34/26/70/174342670.db2.gz PGHKJMVOHWKSLJ-KTKRTIGZSA-N 0 0 234.208 1.005 50 10 BDCARN COc1ccccc1C=C1SC(N)=NC1=O ZINC000002458510 175315857 /nfs/dbraw/zinc/31/58/57/175315857.db2.gz DIBUCIUTYHQFAO-TWGQIWQCSA-N 0 0 234.280 1.624 50 10 BDCARN Cc1ccc(/C=C2/SC(=S)N(N)C2=O)o1 ZINC000012417298 178355631 /nfs/dbraw/zinc/35/56/31/178355631.db2.gz OTFLIXVBJGLXMT-QPJJXVBHSA-N 0 0 240.309 1.663 50 10 BDCARN Nc1ccc(NC(=O)C(F)(F)F)cc1 ZINC000000037814 342670752 /nfs/dbraw/zinc/67/07/52/342670752.db2.gz DEXJVEPWTWVUNM-UHFFFAOYSA-N 0 0 204.151 1.770 50 10 in-vitro BDCARN CN1C(=O)S[C@H](Cc2ccc(N)cc2)C1=O ZINC000001395188 342699672 /nfs/dbraw/zinc/69/96/72/342699672.db2.gz YNRZYTLQKBPRHE-SECBINFHSA-N 0 0 236.296 1.505 50 10 BDCARN CONC(=O)/C=C/c1ccc2c(c1)CCCN2C ZINC000061376884 344923096 /nfs/dbraw/zinc/92/30/96/344923096.db2.gz WAKMGFOVIFJVKE-SOFGYWHQSA-N 0 0 246.310 1.760 50 10 BDCARN CCC(=O)N1CCOc2ccc(N(C)C)cc2C1 ZINC000409419821 344966375 /nfs/dbraw/zinc/96/63/75/344966375.db2.gz LTKBSLSHNXGREG-UHFFFAOYSA-N 0 0 248.326 1.884 50 10 BDCARN N#CN=[N+]([O-])c1ccc2oc(=O)ccc2c1 ZINC000100938760 181026590 /nfs/dbraw/zinc/02/65/90/181026590.db2.gz DOFDHEFJHGIYQO-SEYXRHQNSA-N 0 0 215.168 1.868 50 10 BDCARN NC(=O)c1ccccc1Oc1ccc(N)cn1 ZINC000019273168 181305992 /nfs/dbraw/zinc/30/59/92/181305992.db2.gz JBQNUOAYKJAYRI-UHFFFAOYSA-N 0 0 229.239 1.555 50 10 BDCARN Nc1ccc(Cc2nnc3n2CCC3)cc1 ZINC000036896106 181708704 /nfs/dbraw/zinc/70/87/04/181708704.db2.gz VBLDRPOXHLUDBE-UHFFFAOYSA-N 0 0 214.272 1.397 50 10 BDCARN Oc1cc(Br)cc(O)c1O ZINC000097437811 183257007 /nfs/dbraw/zinc/25/70/07/183257007.db2.gz GZKWULQSPPFVMV-UHFFFAOYSA-N 0 0 205.007 1.566 50 10 BDCARN CCN(CC)c1ccc(CNn2cnnc2)cc1 ZINC000000530769 383874174 /nfs/dbraw/zinc/87/41/74/383874174.db2.gz XPWPVNDUQYDSMR-UHFFFAOYSA-N 0 0 245.330 1.868 50 10 BDCARN Cc1c(COc2ccc(N)cc2)cnn1C ZINC000020351838 384613704 /nfs/dbraw/zinc/61/37/04/384613704.db2.gz RVICEZPPVOGFON-UHFFFAOYSA-N 0 0 217.272 1.890 50 10 BDCARN O=C1NN=CC1=CNc1cccc(Cl)c1 ZINC000003210178 385877890 /nfs/dbraw/zinc/87/78/90/385877890.db2.gz HJQFYYMBZYCGBG-FNORWQNLSA-N 0 0 221.647 1.751 50 10 BDCARN O=C(CC1CC1)NCCc1ccc(O)c(O)c1 ZINC000122599557 398084597 /nfs/dbraw/zinc/08/45/97/398084597.db2.gz YXQWMJAALMRLML-UHFFFAOYSA-N 0 0 235.283 1.557 50 10 BDCARN CC1=NN(c2ccccc2)C(=O)C1C=O ZINC000100708979 168135201 /nfs/dbraw/zinc/13/52/01/168135201.db2.gz IVKYQKRWXQIXHB-JXMROGBWSA-N 0 0 202.213 1.851 50 10 BDCARN COC(=O)CCN(C(C)=O)c1ccc(N)cc1 ZINC000002271819 173548896 /nfs/dbraw/zinc/54/88/96/173548896.db2.gz GYUHFLKVQOIMBV-UHFFFAOYSA-N 0 0 236.271 1.185 50 10 BDCARN C[C@]12CCc3cc(O)ccc3C1=NNC2=O ZINC000019908747 525353111 /nfs/dbraw/zinc/35/31/11/525353111.db2.gz KZANUZRSQRRBCE-LBPRGKRZSA-N 0 0 216.240 1.179 50 10 BDCARN CN1C(=O)C(=Cc2ccccc2)C(=O)N(C)C1=O ZINC000003128867 342730921 /nfs/dbraw/zinc/73/09/21/342730921.db2.gz ZFLSZXDOPRIZOV-UHFFFAOYSA-N 0 0 244.250 1.120 50 10 BDCARN Nc1ccc2c(c1)C(=O)c1ccc(N)cc1C2=O ZINC000003874039 342738546 /nfs/dbraw/zinc/73/85/46/342738546.db2.gz WQOWBWVMZPPPGX-UHFFFAOYSA-N 0 0 238.246 1.626 50 10 BDCARN Nc1ccc(CC(=O)N2CCCCC2)cc1 ZINC000020154927 342972643 /nfs/dbraw/zinc/97/26/43/342972643.db2.gz KJGPMPSNXGSEGR-UHFFFAOYSA-N 0 0 218.300 1.824 50 10 BDCARN Cc1cccc(C)c1NC=C1C=NNC1=O ZINC000100145503 179039938 /nfs/dbraw/zinc/03/99/38/179039938.db2.gz FSEZDTSIGVIDGW-UXBLZVDNSA-N 0 0 215.256 1.715 50 10 BDCARN COC(=O)c1sc2nccc(C)c2c1N ZINC000033668653 350242242 /nfs/dbraw/zinc/24/22/42/350242242.db2.gz BFRQCIMISSDBIR-UHFFFAOYSA-N 0 0 222.269 1.974 50 10 BDCARN CC(C)=C1SC(N2CCOCC2)=NC1=O ZINC000000507366 188099853 /nfs/dbraw/zinc/09/98/53/188099853.db2.gz HYWKDPJSYJJRQB-UHFFFAOYSA-N 0 0 226.301 1.242 50 10 BDCARN CC1(C)NC(=O)N(Cc2ccc(N)cc2)C1=O ZINC000004344104 188102261 /nfs/dbraw/zinc/10/22/61/188102261.db2.gz WLSLGPHSFHJLCO-UHFFFAOYSA-N 0 0 233.271 1.099 50 10 BDCARN O=C1NC(=S)NC(=O)C1=Cc1cccs1 ZINC000006093580 188103235 /nfs/dbraw/zinc/10/32/35/188103235.db2.gz WCJYQNYSKWLZTR-UHFFFAOYSA-N 0 0 238.293 1.503 50 10 BDCARN CCOC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000001614326 219807461 /nfs/dbraw/zinc/80/74/61/219807461.db2.gz WDKYDMULARNCIS-GQCTYLIASA-N 0 0 208.213 1.674 50 10 biogenic,in-vitro BDCARN NCC[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000037712497 181396250 /nfs/dbraw/zinc/39/62/50/181396250.db2.gz CBHOZLSOMBNGMR-UHFFFAOYSA-N 0 0 235.114 1.747 50 10 BDCARN CN(C)C(C)(C)C(=O)c1ccc(O)c(O)c1 ZINC000096027101 371380796 /nfs/dbraw/zinc/38/07/96/371380796.db2.gz UWHLHWDZGPSFHM-UHFFFAOYSA-N 0 0 223.272 1.621 50 10 BDCARN Oc1cccc(I)c1O ZINC000059636950 183293243 /nfs/dbraw/zinc/29/32/43/183293243.db2.gz HUMAHCJCCNMIGP-UHFFFAOYSA-N 0 0 236.008 1.702 50 10 BDCARN O=C1c2nc3n(c2C(=O)c2ccccc21)CCC3 ZINC000000439891 383867991 /nfs/dbraw/zinc/86/79/91/383867991.db2.gz ZKGLWEWDZDOSQK-UHFFFAOYSA-N 0 0 238.246 1.605 50 10 biogenic BDCARN CN(C)c1ccc(C=C2SC(N)=NC2=O)cc1 ZINC000005214906 384107062 /nfs/dbraw/zinc/10/70/62/384107062.db2.gz QRJLWJBAVGYHDZ-YFHOEESVSA-N 0 0 247.323 1.682 50 10 BDCARN CCN(CCC(N)=O)c1ccc(OC)cc1 ZINC000024793609 384830732 /nfs/dbraw/zinc/83/07/32/384830732.db2.gz HHCFJOJYAFHDKM-UHFFFAOYSA-N 0 0 222.288 1.397 50 10 BDCARN O=C1C(=O)C2[C@H]3[C@@H]4C[C@@H]4[C@H]4C1[C@H]1[C@H]5C[C@H]5[C@H]2[C@H]1[C@H]43 ZINC000257053088 387345861 /nfs/dbraw/zinc/34/58/61/387345861.db2.gz KPZGVZVLGTZKGK-COBHYQJNSA-N 0 0 240.302 1.394 50 10 BDCARN CN(C[C@@H]1CCOC1)c1ccc2c(c1)OCO2 ZINC000095975343 388797925 /nfs/dbraw/zinc/79/79/25/388797925.db2.gz WTDUBPOEMHAJQP-JTQLQIEISA-N 0 0 235.283 1.888 50 10 BDCARN Nc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 ZINC000008030980 132318615 /nfs/dbraw/zinc/31/86/15/132318615.db2.gz WTLKZCHODLBPMW-UHFFFAOYSA-N 0 0 245.326 1.327 50 10 BDCARN Nc1ccc(N2CCCCS2(=O)=O)cc1 ZINC000008794014 132319246 /nfs/dbraw/zinc/31/92/46/132319246.db2.gz JQNMBOVVLNFRBE-UHFFFAOYSA-N 0 0 226.301 1.199 50 10 BDCARN Clc1cc2nonc2c(N2CCOCC2)c1 ZINC000035323612 132338120 /nfs/dbraw/zinc/33/81/20/132338120.db2.gz JMSLBXGCRGVPAC-UHFFFAOYSA-N 0 0 239.662 1.713 50 10 BDCARN CCC(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000048920240 132355627 /nfs/dbraw/zinc/35/56/27/132355627.db2.gz KALPKBSQQTWYOS-UHFFFAOYSA-N 0 0 248.326 1.549 50 10 BDCARN CCC(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000000528217 168221578 /nfs/dbraw/zinc/22/15/78/168221578.db2.gz HGKMBDIMUDDXFR-UHFFFAOYSA-N 0 0 233.315 1.327 50 10 BDCARN CCO/C=C1\SC(=S)N(C)C1=O ZINC000001690540 170179580 /nfs/dbraw/zinc/17/95/80/170179580.db2.gz WUNAISWDRMFJMY-PLNGDYQASA-N 0 0 203.288 1.354 50 10 BDCARN CCOC(=O)NCc1ccc(N(C)C)cc1 ZINC000005736856 170242294 /nfs/dbraw/zinc/24/22/94/170242294.db2.gz OZAXCOXIOSFDTH-UHFFFAOYSA-N 0 0 222.288 1.999 50 10 BDCARN CCn1nnnc1NCc1ccc(N(C)C)cc1 ZINC000006871155 172292038 /nfs/dbraw/zinc/29/20/38/172292038.db2.gz PTHWJEKWUDDNNT-UHFFFAOYSA-N 0 0 246.318 1.371 50 10 BDCARN CN(Cc1ccccc1O)C(=O)c1ccon1 ZINC000089363626 172876606 /nfs/dbraw/zinc/87/66/06/172876606.db2.gz BGNWNGPLUHOIMP-UHFFFAOYSA-N 0 0 232.239 1.652 50 10 BDCARN COC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000005140506 173496276 /nfs/dbraw/zinc/49/62/76/173496276.db2.gz ZKGVSZCAHWJHDJ-RMKNXTFCSA-N 0 0 205.257 1.939 50 10 BDCARN COC(=O)c1ccn(-c2ccc(N)cc2)n1 ZINC000041046567 173903089 /nfs/dbraw/zinc/90/30/89/173903089.db2.gz MJANDHLGTSRJIH-UHFFFAOYSA-N 0 0 217.228 1.241 50 10 BDCARN COc1ccc(/N=N/N2CCC(=O)N2)cc1 ZINC000001395508 175049960 /nfs/dbraw/zinc/04/99/60/175049960.db2.gz NHAWCNSLVLGLBW-ACCUITESSA-N 0 0 220.232 1.431 50 10 BDCARN COc1cccc(CN2CCOCC2)c1O ZINC000019634894 175257938 /nfs/dbraw/zinc/25/79/38/175257938.db2.gz MYUITUPMQAHZJC-UHFFFAOYSA-N 0 0 223.272 1.233 50 10 BDCARN COc1ccccc1NC=C1C=NNC1=O ZINC000006294961 175336204 /nfs/dbraw/zinc/33/62/04/175336204.db2.gz QDOXCKCEQKEWGM-SOFGYWHQSA-N 0 0 217.228 1.107 50 10 BDCARN C[C@H]1COC[C@H](C)N1C(=O)Cc1ccc(N)cc1 ZINC000237636012 177298976 /nfs/dbraw/zinc/29/89/76/177298976.db2.gz BSSUGXCJBXNJKO-QWRGUYRKSA-N 0 0 248.326 1.447 50 10 BDCARN CCCCS(=O)(=O)Nc1ccc(O)cc1 ZINC000011566485 520942035 /nfs/dbraw/zinc/94/20/35/520942035.db2.gz RACBQYWVYPUGKT-UHFFFAOYSA-N 0 0 229.301 1.934 50 10 BDCARN Cc1cc(N)ccc1N1C(=O)CCC1=O ZINC000008703478 178106044 /nfs/dbraw/zinc/10/60/44/178106044.db2.gz LRJIDSGEYCYJHT-UHFFFAOYSA-N 0 0 204.229 1.231 50 10 BDCARN O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O ZINC000000507420 342689126 /nfs/dbraw/zinc/68/91/26/342689126.db2.gz ZRDYULMDEGRWRC-UHFFFAOYSA-N 0 0 246.218 1.740 50 10 BDCARN Cc1c(C)c(=O)oc2c(O)c(O)ccc12 ZINC000000615056 342691078 /nfs/dbraw/zinc/69/10/78/342691078.db2.gz LJVMXVODLKJAIN-UHFFFAOYSA-N 0 0 206.197 1.821 50 10 biogenic BDCARN Nc1ccc(CC(=O)N2CCCC2)cc1 ZINC000012481384 342852701 /nfs/dbraw/zinc/85/27/01/342852701.db2.gz OZDIAFWIIAECIL-UHFFFAOYSA-N 0 0 204.273 1.434 50 10 BDCARN C[C@@H](C(=O)Nc1ccc(N)cc1)n1cncn1 ZINC000020283264 342980325 /nfs/dbraw/zinc/98/03/25/342980325.db2.gz JIILXZLKCRZMIC-QMMMGPOBSA-N 0 0 231.259 1.060 50 10 BDCARN CCOc1ccc(N2NC(=O)C(C)(C)C2=O)cc1 ZINC000013362483 362216410 /nfs/dbraw/zinc/21/64/10/362216410.db2.gz BSTQEMNBKLRPNH-UHFFFAOYSA-N 0 0 248.282 1.489 50 10 BDCARN CC(C)CNC(=O)CCc1ccc(N)cc1 ZINC000007448342 188103174 /nfs/dbraw/zinc/10/31/74/188103174.db2.gz SXHWDVGUSGOLDX-UHFFFAOYSA-N 0 0 220.316 1.974 50 10 BDCARN O=c1cccc2cc(O)c(O)c(O)c2c1O ZINC000013132551 183002739 /nfs/dbraw/zinc/00/27/39/183002739.db2.gz WDGFFVCWBZVLCE-UHFFFAOYSA-N 0 0 220.180 1.022 50 10 biogenic,in-vivo BDCARN COC(=O)c1cc(Br)cc(O)c1O ZINC000005526416 384118395 /nfs/dbraw/zinc/11/83/95/384118395.db2.gz DADZQRYTHXRMPM-UHFFFAOYSA-N 0 0 247.044 1.647 50 10 BDCARN O=C(CC1CCC1)NCCc1ccc(O)c(O)c1 ZINC000122771181 388469437 /nfs/dbraw/zinc/46/94/37/388469437.db2.gz ANEKCIDRUBEUOM-UHFFFAOYSA-N 0 0 249.310 1.947 50 10 BDCARN Cc1nc(CN(C)c2ccc3c(c2)OCO3)no1 ZINC000095440748 388771328 /nfs/dbraw/zinc/77/13/28/388771328.db2.gz RQCJFEBDLBRLFT-UHFFFAOYSA-N 0 0 247.254 1.743 50 10 BDCARN CC(C)NC(=O)c1ccn(-c2ccc(N)cc2)n1 ZINC000012396239 167090920 /nfs/dbraw/zinc/09/09/20/167090920.db2.gz SUJWUMCRDONBDE-UHFFFAOYSA-N 0 0 244.298 1.593 50 10 BDCARN CCO/C=C1/SC(=S)N(CC)C1=O ZINC000004554941 170179608 /nfs/dbraw/zinc/17/96/08/170179608.db2.gz JRYUAGRVQFOEGW-AATRIKPKSA-N 0 0 217.315 1.745 50 10 BDCARN CCOC(=O)CN(CC)Cc1ccccc1O ZINC000095457055 170217191 /nfs/dbraw/zinc/21/71/91/170217191.db2.gz PQYZODQXMQIIFM-UHFFFAOYSA-N 0 0 237.299 1.777 50 10 BDCARN C[C@@]12CCc3cc(O)ccc3C1=NNC2=O ZINC000019908744 525916556 /nfs/dbraw/zinc/91/65/56/525916556.db2.gz KZANUZRSQRRBCE-GFCCVEGCSA-N 0 0 216.240 1.179 50 10 BDCARN Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)o1 ZINC000000060630 342672020 /nfs/dbraw/zinc/67/20/20/342672020.db2.gz GHGSQHBSHYQLED-UHFFFAOYSA-N 0 0 236.223 1.808 50 10 BDCARN CN(C)c1ccc([C@@H]([NH3+])CC(=O)[O-])cc1 ZINC000006871551 342785513 /nfs/dbraw/zinc/78/55/13/342785513.db2.gz FBJCAMOGCHOAOL-JTQLQIEISA-N 0 0 208.261 1.227 50 10 BDCARN CCc1c(C(N)=O)cnn1-c1ccc(N)cc1 ZINC000032627365 343239080 /nfs/dbraw/zinc/23/90/80/343239080.db2.gz RDIMYOATNXVQTI-UHFFFAOYSA-N 0 0 230.271 1.116 50 10 BDCARN Cc1cc(=O)oc2c1cc(O)c([O-])c2C[NH+](C)C ZINC000038172080 343372286 /nfs/dbraw/zinc/37/22/86/343372286.db2.gz QKMPYRYPPNUYAZ-UHFFFAOYSA-N 0 0 249.266 1.574 50 10 BDCARN O=C1NC(=S)S/C1=C/c1cccc(O)c1 ZINC000012407281 187414735 /nfs/dbraw/zinc/41/47/35/187414735.db2.gz ZCQNEHSJTBPNPT-VMPITWQZSA-N 0 0 237.305 1.881 50 10 BDCARN CC(=O)Nc1cc(C)nn1-c1ccc(N)cc1 ZINC000020283664 188108665 /nfs/dbraw/zinc/10/86/65/188108665.db2.gz MSRJKFLYRRZCJL-UHFFFAOYSA-N 0 0 230.271 1.721 50 10 BDCARN CNC=C1C(=O)Oc2ccccc2C1=S ZINC000137546605 356656381 /nfs/dbraw/zinc/65/63/81/356656381.db2.gz GICVRYRMTSNXPJ-VURMDHGXSA-N 0 0 219.265 1.427 50 10 BDCARN CN1C(=O)C(=Cc2ccc[nH]2)C(=O)NC1=S ZINC000018102677 369416089 /nfs/dbraw/zinc/41/60/89/369416089.db2.gz VUPNDFVRTODVFC-ALCCZGGFSA-N 0 0 235.268 1.112 50 10 BDCARN O=C1CSC(=S)N1c1cccnc1 ZINC000003887212 182770048 /nfs/dbraw/zinc/77/00/48/182770048.db2.gz KSXXJFQERZBGMI-UHFFFAOYSA-N 0 0 210.283 1.446 50 10 BDCARN CN(C)c1ccc(/C=C2\NC(=S)NC2=O)cc1 ZINC000001649772 383914926 /nfs/dbraw/zinc/91/49/26/383914926.db2.gz JDEZMVXJIDKERE-YFHOEESVSA-N 0 0 247.323 1.098 50 10 BDCARN COc1cc(Br)cc(O)c1O ZINC000002531059 383971308 /nfs/dbraw/zinc/97/13/08/383971308.db2.gz WKDVOCHWXMVPIP-UHFFFAOYSA-N 0 0 219.034 1.869 50 10 BDCARN NC1=C(NNc2ccc3c(c2)OCO3)C(=O)N=N1 ZINC000101477703 384673810 /nfs/dbraw/zinc/67/38/10/384673810.db2.gz HIABFNYQXWBULB-OUKQBFOZSA-N 0 0 247.214 1.842 50 10 BDCARN CC1(N2CCOCC2)C(=O)c2ccccc2C1=O ZINC000019816051 168055241 /nfs/dbraw/zinc/05/52/41/168055241.db2.gz OMTNNPKKHOBNIU-UHFFFAOYSA-N 0 0 245.278 1.157 50 10 BDCARN CNC(=O)[C@H]1CCCN1/N=N/c1ccccc1 ZINC000001414459 173306768 /nfs/dbraw/zinc/30/67/68/173306768.db2.gz QELSGHLOGSLCNQ-BFWGRDPESA-N 0 0 232.287 1.896 50 10 BDCARN Cc1ccc(/N=N/N2CCC(=O)N2)cc1 ZINC000001395506 178359566 /nfs/dbraw/zinc/35/95/66/178359566.db2.gz YVGBGMRXIKWXMQ-ACCUITESSA-N 0 0 204.233 1.731 50 10 BDCARN Cc1ccc(C)n1N1C(=O)CSC1=S ZINC000004949387 178511173 /nfs/dbraw/zinc/51/11/73/178511173.db2.gz LFGJIDLTSPZCRF-UHFFFAOYSA-N 0 0 226.326 1.601 50 10 BDCARN CCN1C(=O)/C(=C/Cl)SC1=S ZINC000071773423 350660792 /nfs/dbraw/zinc/66/07/92/350660792.db2.gz JKFKWSJQOWHWJI-ARJAWSKDSA-N 0 0 207.707 1.947 50 10 BDCARN NN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000001281115 353126209 /nfs/dbraw/zinc/12/62/09/353126209.db2.gz CKJIJKBWEPBBIS-GQCTYLIASA-N 0 0 226.282 1.355 50 10 BDCARN CC(=O)Nc1cccc(/N=N/N2CCOCC2)c1 ZINC000018115539 188106963 /nfs/dbraw/zinc/10/69/63/188106963.db2.gz OCFQOHGZPRTQNF-CCEZHUSRSA-N 0 0 248.286 1.976 50 10 BDCARN O=C1CSC(=S)N1c1ccccc1O ZINC000001297982 359627329 /nfs/dbraw/zinc/62/73/29/359627329.db2.gz GZZQBXSBVQPQNY-UHFFFAOYSA-N 0 0 225.294 1.757 50 10 BDCARN NC1=NC(=O)C(=Cc2ccc(O)cc2)S1 ZINC000013739535 181337914 /nfs/dbraw/zinc/33/79/14/181337914.db2.gz YBHQCJILTOVLHD-YVMONPNESA-N 0 0 220.253 1.321 50 10 in-vitro BDCARN CN1C=CC=CC1=C1SC(=S)NC1=O ZINC000100269068 384178815 /nfs/dbraw/zinc/17/88/15/384178815.db2.gz BKUSMEWHMSYCBV-VOTSOKGWSA-N 0 0 224.310 1.361 50 10 BDCARN O=c1oc2ccc(Cl)cc2nc1NO ZINC000012336650 384309417 /nfs/dbraw/zinc/30/94/17/384309417.db2.gz MPIZHPMSDOKGFM-UHFFFAOYSA-N 0 0 212.592 1.643 50 10 BDCARN CC(=O)Nc1ccc(/N=N/N2CCOCC2)cc1 ZINC000018286704 385120874 /nfs/dbraw/zinc/12/08/74/385120874.db2.gz PSPJJIFJGYSIOL-CCEZHUSRSA-N 0 0 248.286 1.976 50 10 BDCARN COc1ccc(NC=C2C=NNC2=O)cc1 ZINC000100363659 175138623 /nfs/dbraw/zinc/13/86/23/175138623.db2.gz KJEBLRAXKOYFBR-VURMDHGXSA-N 0 0 217.228 1.107 50 10 BDCARN COc1ccc(N2CC[C@@H](CO)C2)cc1 ZINC000011892958 175139206 /nfs/dbraw/zinc/13/92/06/175139206.db2.gz PFJUHUNKVLCGRR-SNVBAGLBSA-N 0 0 207.273 1.514 50 10 BDCARN COc1ccc(N2NC(=O)C(C)(C)C2=O)cc1 ZINC000013362477 175140111 /nfs/dbraw/zinc/14/01/11/175140111.db2.gz DBLNRQAPPPGMFL-UHFFFAOYSA-N 0 0 234.255 1.099 50 10 BDCARN CSC1=NN[C@@H](c2ccc(N(C)C)cc2)N1 ZINC000000144202 175456118 /nfs/dbraw/zinc/45/61/18/175456118.db2.gz IZXCISMKQWZOAM-JTQLQIEISA-N 0 0 236.344 1.578 50 10 BDCARN CC1=CC2=S=C(c3ccccc3)C(=O)N2C=N1 ZINC000334157881 520855072 /nfs/dbraw/zinc/85/50/72/520855072.db2.gz LZBSZIBWLYMXFZ-UHFFFAOYSA-N 0 0 242.303 1.858 50 10 BDCARN CCC[NH2+]Cc1c([O-])ccc2ccc(=O)oc21 ZINC000140388729 711940552 /nfs/dbraw/zinc/94/05/52/711940552.db2.gz KTQVGUUJMJATLP-UHFFFAOYSA-N 0 0 233.267 1.998 50 10 BDCARN O=C1CSC(=S)N1C1CCCC1 ZINC000002799269 342793651 /nfs/dbraw/zinc/79/36/51/342793651.db2.gz PRPQDDJNWKHCMJ-UHFFFAOYSA-N 0 0 201.316 1.789 50 10 BDCARN Cc1ccc(C)n1-c1ccc(C(N)=O)cn1 ZINC000064552788 178509035 /nfs/dbraw/zinc/50/90/35/178509035.db2.gz FFDMWJWBLXPUFM-UHFFFAOYSA-N 0 0 215.256 1.588 50 10 BDCARN CC1=CC2=NC(=O)/C(=C/c3ccco3)C(=N)N2O1 ZINC000005341464 191122068 /nfs/dbraw/zinc/12/20/68/191122068.db2.gz BUIKTALPCJADLC-BTWWVKSVSA-N 0 0 243.222 1.730 50 10 BDCARN CC1=NNC(=O)C1=CNCc1ccc(C)cc1 ZINC000018140608 188107394 /nfs/dbraw/zinc/10/73/94/188107394.db2.gz FOZDBLTUJKOIMX-WQLSENKSSA-N 0 0 229.283 1.474 50 10 BDCARN CC1(C)OC(=O)C(C=Nc2ccccc2)C(=O)O1 ZINC000100210044 188149495 /nfs/dbraw/zinc/14/94/95/188149495.db2.gz GTAWFIKDUIDKEP-UHFFFAOYSA-N 0 0 247.250 1.819 50 10 BDCARN C1=C(N2CCOCC2)Cc2ccccc21 ZINC000055116643 188178038 /nfs/dbraw/zinc/17/80/38/188178038.db2.gz CUPIANNSPOAEQQ-UHFFFAOYSA-N 0 0 201.269 1.916 50 10 BDCARN Nc1cccc2c1C(=O)c1c(N)cccc1C2=O ZINC000003874034 181749626 /nfs/dbraw/zinc/74/96/26/181749626.db2.gz QWXDVWSEUJXVIK-UHFFFAOYSA-N 0 0 238.246 1.626 50 10 BDCARN CCCC[C@H](C(N)=O)c1ccc(O)c(O)c1 ZINC000071773821 168978910 /nfs/dbraw/zinc/97/89/10/168978910.db2.gz WEUYFQUMQDIBJV-VIFPVBQESA-N 0 0 223.272 1.857 50 10 BDCARN C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1[O-] ZINC000000294699 383851196 /nfs/dbraw/zinc/85/11/96/383851196.db2.gz FQYYLTFKUMNQRU-UHFFFAOYSA-O 0 0 211.241 1.507 50 10 BDCARN CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1 ZINC000000138974 384265891 /nfs/dbraw/zinc/26/58/91/384265891.db2.gz BBNAXFLKFJZVEN-UHFFFAOYSA-N 0 0 221.212 1.234 50 10 BDCARN O=C1NN=CC1=CNc1cc(Cl)ccc1O ZINC000095921843 384408114 /nfs/dbraw/zinc/40/81/14/384408114.db2.gz DGKIXVAVKINBRD-GQCTYLIASA-N 0 0 237.646 1.457 50 10 BDCARN CC(=O)c1ccc([O-])c(C[NH+](C)C)c1O ZINC000019851131 384544016 /nfs/dbraw/zinc/54/40/16/384544016.db2.gz IUUBPSBZCWWBRA-UHFFFAOYSA-N 0 0 209.245 1.362 50 10 BDCARN c1cc(N2CCOCC2)cc2c1NCC2 ZINC000026894667 132333748 /nfs/dbraw/zinc/33/37/48/132333748.db2.gz TYCOEKCFYZRMAZ-UHFFFAOYSA-N 0 0 204.273 1.491 50 10 BDCARN Cc1[n-]n(-c2ccccc2)c(=O)c1[N+]#N ZINC000004127716 168135010 /nfs/dbraw/zinc/13/50/10/168135010.db2.gz HCNUVPLRPLRUAW-UHFFFAOYSA-N 0 0 200.201 1.080 50 10 BDCARN COC(=O)C(C)(C)/N=N/C(C)(C)C(=O)OC ZINC000100004740 173500240 /nfs/dbraw/zinc/50/02/40/173500240.db2.gz ZQMHJBXHRFJKOT-VAWYXSNFSA-N 0 0 230.264 1.342 50 10 BDCARN COc1cccc(CNC(=O)NC2CC2)c1O ZINC000071794525 175262256 /nfs/dbraw/zinc/26/22/56/175262256.db2.gz YFGPDLYYSDGSAS-UHFFFAOYSA-N 0 0 236.271 1.362 50 10 BDCARN COc1cccc(NC=C2C=NNC2=O)c1 ZINC000095921836 175275591 /nfs/dbraw/zinc/27/55/91/175275591.db2.gz QKRRCXXUXVTIRA-VURMDHGXSA-N 0 0 217.228 1.107 50 10 BDCARN C[C@@H]1CC(=O)NN=C1c1ccc(N)cc1 ZINC000005141586 176049851 /nfs/dbraw/zinc/04/98/51/176049851.db2.gz GDMRFHZLKNYRRO-SSDOTTSWSA-N 0 0 203.245 1.129 50 10 world BDCARN Cc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000001839112 178355675 /nfs/dbraw/zinc/35/56/75/178355675.db2.gz DDSUYICEGYMNQH-UHFFFAOYSA-N 0 0 246.291 1.750 50 10 BDCARN CCCC(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000000524068 342689168 /nfs/dbraw/zinc/68/91/68/342689168.db2.gz AQCBFIVYGAGGBM-UHFFFAOYSA-N 0 0 247.342 1.718 50 10 BDCARN O=C1CSC(=S)N1Nc1ccccc1 ZINC000000974669 342695294 /nfs/dbraw/zinc/69/52/94/342695294.db2.gz SNRGCDPTDOAQEQ-UHFFFAOYSA-N 0 0 224.310 1.874 50 10 BDCARN CN(C)c1ccc(Cn2nccc2N)cc1 ZINC000003888779 342739124 /nfs/dbraw/zinc/73/91/24/342739124.db2.gz NURZXYPEYWICFY-UHFFFAOYSA-N 0 0 216.288 1.580 50 10 BDCARN Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O ZINC000005224786 342760610 /nfs/dbraw/zinc/76/06/10/342760610.db2.gz CNWWMJSRHGXXAX-UHFFFAOYSA-N 0 0 239.230 1.750 50 10 BDCARN CC1=NN(c2ccc(F)cc2)C(=O)C1C=O ZINC000100149373 398329054 /nfs/dbraw/zinc/32/90/54/398329054.db2.gz QDTHIRQDQHTARK-UXBLZVDNSA-N 0 0 220.203 1.990 50 10 BDCARN CN(C)c1ccc(CNC(=O)n2ccnc2)cc1 ZINC000020282962 342980154 /nfs/dbraw/zinc/98/01/54/342980154.db2.gz MKWPZJRXLNHXJF-UHFFFAOYSA-N 0 0 244.298 1.707 50 10 BDCARN Cc1cccc(C=C2SC(=S)NC2=O)n1 ZINC000017163030 179002955 /nfs/dbraw/zinc/00/29/55/179002955.db2.gz LJEKFSNEORVEQW-VMPITWQZSA-N 0 0 236.321 1.879 50 10 BDCARN CC1=NNC(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000017058579 187588154 /nfs/dbraw/zinc/58/81/54/187588154.db2.gz BAWRRKUXAHTGRS-XYOKQWHBSA-N 0 0 229.283 1.642 50 10 BDCARN O=C1NC(=S)S/C1=C\c1ccncc1 ZINC000001234199 352651898 /nfs/dbraw/zinc/65/18/98/352651898.db2.gz KNTSNHQKRQFSSZ-ALCCZGGFSA-N 0 0 222.294 1.570 50 10 BDCARN CCn1ccc(C(=O)Nc2ccc(N)cc2)n1 ZINC000002536953 188274745 /nfs/dbraw/zinc/27/47/45/188274745.db2.gz WPUZZXKJOUZMPY-UHFFFAOYSA-N 0 0 230.271 1.738 50 10 BDCARN O=C1NC(=O)C(=Cc2ccc(O)c(O)c2)S1 ZINC000002566854 188335450 /nfs/dbraw/zinc/33/54/50/188335450.db2.gz MYQOFENGCCDZOW-XBXARRHUSA-N 0 0 237.236 1.422 50 10 BDCARN NC(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000101242635 181259454 /nfs/dbraw/zinc/25/94/54/181259454.db2.gz OWBAWTPYUYSIIT-UHFFFAOYSA-N 0 0 217.272 1.231 50 10 BDCARN O=C(N[C@@H]1CC=CCC1)c1cccc(O)c1O ZINC000126461398 182291711 /nfs/dbraw/zinc/29/17/11/182291711.db2.gz GRLYCQIKXYJUFE-SECBINFHSA-N 0 0 233.267 1.936 50 10 BDCARN Oc1cc(F)c(Br)cc1O ZINC000039096597 183259259 /nfs/dbraw/zinc/25/92/59/183259259.db2.gz WANIKDIRZJEJGF-UHFFFAOYSA-N 0 0 206.998 1.999 50 10 BDCARN Cc1cc(C)c(C=C2C(=O)OC(C)(C)OC2=O)[nH]1 ZINC000000111409 383827188 /nfs/dbraw/zinc/82/71/88/383827188.db2.gz HXAIFAOAYYVVFI-UHFFFAOYSA-N 0 0 249.266 1.851 50 10 BDCARN Cn1ncc2c1ncnc2Nc1ccc(N)cc1 ZINC000005345635 384112179 /nfs/dbraw/zinc/11/21/79/384112179.db2.gz WBTOFJPCNNGLFM-UHFFFAOYSA-N 0 0 240.270 1.689 50 10 BDCARN O=C1NC(=S)NC(=O)C1=Cc1ccccc1 ZINC000015777334 384441783 /nfs/dbraw/zinc/44/17/83/384441783.db2.gz TXGVDOCEVWJSPR-UHFFFAOYSA-N 0 0 232.264 1.441 50 10 BDCARN COC(=O)c1cc(C)n(-c2ccc(N)cc2)n1 ZINC000063110861 385207885 /nfs/dbraw/zinc/20/78/85/385207885.db2.gz REMNNJAFEHNCIW-UHFFFAOYSA-N 0 0 231.255 1.550 50 10 BDCARN CCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000004749844 132316987 /nfs/dbraw/zinc/31/69/87/132316987.db2.gz XBXDJVNKXNMNNM-UHFFFAOYSA-N 0 0 248.326 1.754 50 10 BDCARN CC(C)NS(=O)(=O)Cc1ccc(N)cc1 ZINC000021046334 167122900 /nfs/dbraw/zinc/12/29/00/167122900.db2.gz YHOGRHPIAMIQLY-UHFFFAOYSA-N 0 0 228.317 1.097 50 10 BDCARN CCOc1ccc(N(C)C[C@H](O)COC)cc1 ZINC000096417905 170549928 /nfs/dbraw/zinc/54/99/28/170549928.db2.gz NIZSOMWRAIYBCR-LBPRGKRZSA-N 0 0 239.315 1.529 50 10 BDCARN Cn1cccc1/C=C1\SC(=S)N(C)C1=O ZINC000005252857 172958511 /nfs/dbraw/zinc/95/85/11/172958511.db2.gz FXUBYZMJKKNCJG-VURMDHGXSA-N 0 0 238.337 1.856 50 10 BDCARN CN1C[C@@H](O)c2cc(N=NC(N)=O)c(O)cc21 ZINC000367895576 173188187 /nfs/dbraw/zinc/18/81/87/173188187.db2.gz SSCSSDNTQJGTJT-SECBINFHSA-N 0 0 236.231 1.038 50 10 BDCARN O=C1C(c2ccccc2)=S=C2N=CC=CN12 ZINC000334157230 526959313 /nfs/dbraw/zinc/95/93/13/526959313.db2.gz XTPQISKRYQWPHE-UHFFFAOYSA-N 0 0 228.276 1.468 50 10 BDCARN COc1ccc(N2CCC(O)CC2)cc1 ZINC000041215983 536669656 /nfs/dbraw/zinc/66/96/56/536669656.db2.gz BENHMVFQAQIQEL-UHFFFAOYSA-N 0 0 207.273 1.656 50 10 BDCARN CCC(=O)NC(=S)Nc1ccc(N)cc1 ZINC000000342205 342684096 /nfs/dbraw/zinc/68/40/96/342684096.db2.gz NGZWEBLIRVCQRD-UHFFFAOYSA-N 0 0 223.301 1.492 50 10 BDCARN Nc1ccc(NC(=O)c2cccnc2)cc1 ZINC000000873946 342694142 /nfs/dbraw/zinc/69/41/42/342694142.db2.gz PYIOLOFFPBBNGV-UHFFFAOYSA-N 0 0 213.240 1.916 50 10 BDCARN NN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000001083141 342697175 /nfs/dbraw/zinc/69/71/75/342697175.db2.gz RADJDINPADSTBJ-SOFGYWHQSA-N 0 0 236.321 1.762 50 10 BDCARN Nc1ccc(OCCCN2CCOCC2)cc1 ZINC000019731919 342954963 /nfs/dbraw/zinc/95/49/63/342954963.db2.gz KDHPQNXUMCNVCX-UHFFFAOYSA-N 0 0 236.315 1.370 50 10 BDCARN CN1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000013284523 346935497 /nfs/dbraw/zinc/93/54/97/346935497.db2.gz XPZIEOMDHVVXHE-VURMDHGXSA-N 0 0 236.321 1.913 50 10 BDCARN Nc1ccc(NC(=O)C2CCOCC2)cc1 ZINC000042768230 343451234 /nfs/dbraw/zinc/45/12/34/343451234.db2.gz ICDBSHAHXMBYJA-UHFFFAOYSA-N 0 0 220.272 1.634 50 10 BDCARN Cc1nn(CCO)c(C)c1Cc1ccc(N)cc1 ZINC000072324002 180388794 /nfs/dbraw/zinc/38/87/94/180388794.db2.gz NVTCFPYJFIAVQS-UHFFFAOYSA-N 0 0 245.326 1.665 50 10 BDCARN N#[N+][N-]S(=O)(=O)c1ccc2c(c1)CCO2 ZINC000034669676 188284501 /nfs/dbraw/zinc/28/45/01/188284501.db2.gz KOEZLXZQPXXDQB-UHFFFAOYSA-N 0 0 225.229 1.621 50 10 BDCARN NC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)S1 ZINC000002458546 181337859 /nfs/dbraw/zinc/33/78/59/181337859.db2.gz JLPIFFCNKDHNMZ-RUDMXATFSA-N 0 0 248.263 1.344 50 10 BDCARN O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21 ZINC000003847495 384028998 /nfs/dbraw/zinc/02/89/98/384028998.db2.gz GUEIZVNYDFNHJU-UHFFFAOYSA-N 0 0 240.214 1.873 50 10 biogenic,in-vivo BDCARN CCN(CC)c1ccc(CNc2nn[nH]n2)cc1 ZINC000004935064 384092359 /nfs/dbraw/zinc/09/23/59/384092359.db2.gz DRQJKCGCLFBEFL-UHFFFAOYSA-N 0 0 246.318 1.658 50 10 BDCARN Cn1nccc1COc1ccc(N)cc1 ZINC000072209527 384199298 /nfs/dbraw/zinc/19/92/98/384199298.db2.gz AQDVYFRVXGBJOB-UHFFFAOYSA-N 0 0 203.245 1.581 50 10 BDCARN Nc1ccc(OCc2nnc(C3CC3)[nH]2)cc1 ZINC000072221226 384200272 /nfs/dbraw/zinc/20/02/72/384200272.db2.gz OAZQWIQVNMCSCL-UHFFFAOYSA-N 0 0 230.271 1.843 50 10 BDCARN O=C1NN=CC1=CNc1cc(Cl)ccc1O ZINC000095921842 384407470 /nfs/dbraw/zinc/40/74/70/384407470.db2.gz DGKIXVAVKINBRD-XQRVVYSFSA-N 0 0 237.646 1.457 50 10 BDCARN CN(Cc1nncn1C)c1ccc2c(c1)OCO2 ZINC000095440750 385064266 /nfs/dbraw/zinc/06/42/66/385064266.db2.gz KOESXELOQYVJJV-UHFFFAOYSA-N 0 0 246.270 1.180 50 10 BDCARN Cc1nnc(COc2ccc(N)cc2)[nH]1 ZINC000062719597 385184355 /nfs/dbraw/zinc/18/43/55/385184355.db2.gz PJWVOCATJVVPEK-UHFFFAOYSA-N 0 0 204.233 1.274 50 10 BDCARN C[C@H]1CN(c2ccc(N)cc2)C[C@H](C)O1 ZINC000000152780 132312769 /nfs/dbraw/zinc/31/27/69/132312769.db2.gz SMOGUURTGJUNNJ-UWVGGRQHSA-N 0 0 206.289 1.882 50 10 BDCARN C[C@@H]1CN(c2ccc(N)cc2)C[C@@H](C)O1 ZINC000000152777 132312919 /nfs/dbraw/zinc/31/29/19/132312919.db2.gz SMOGUURTGJUNNJ-NXEZZACHSA-N 0 0 206.289 1.882 50 10 BDCARN CC(C)SC=C1C(=O)OC(C)(C)OC1=O ZINC000001404334 167320499 /nfs/dbraw/zinc/32/04/99/167320499.db2.gz WMAJNWXVXWVGIQ-UHFFFAOYSA-N 0 0 230.285 1.848 50 10 BDCARN CNC(=S)N(C)[C@H](C)c1ccccc1O ZINC000044658283 411139022 /nfs/dbraw/zinc/13/90/22/411139022.db2.gz QOSDMHYTUOUANO-MRVPVSSYSA-N 0 0 224.329 1.889 50 10 BDCARN CCc1nccn1CC(=O)c1ccc(O)c(O)c1 ZINC000045389565 172025941 /nfs/dbraw/zinc/02/59/41/172025941.db2.gz KRFQWVXRVPHWCH-UHFFFAOYSA-N 0 0 246.266 1.740 50 10 in-vitro BDCARN COc1ccc(C(=O)C(C)=O)cc1OC ZINC000002091202 175052690 /nfs/dbraw/zinc/05/26/90/175052690.db2.gz CWGHXUXZAZZJAA-UHFFFAOYSA-N 0 0 208.213 1.476 50 10 biogenic BDCARN COc1cccc(C=C2SC(N)=NC2=O)c1 ZINC000012408802 175240842 /nfs/dbraw/zinc/24/08/42/175240842.db2.gz RCYJWMUYBFSIFL-TWGQIWQCSA-N 0 0 234.280 1.624 50 10 BDCARN COC(=O)C(C)(C)N=NC(C)(C)C(=O)OC ZINC000242750524 522796920 /nfs/dbraw/zinc/79/69/20/522796920.db2.gz ZQMHJBXHRFJKOT-UHFFFAOYSA-N 0 0 230.264 1.342 50 10 BDCARN Nc1n[nH]c(N)c1N=Nc1ccc2c(c1)OCO2 ZINC000252609128 527540302 /nfs/dbraw/zinc/54/03/02/527540302.db2.gz HQNMHDJCGMVDTP-UHFFFAOYSA-N 0 0 246.230 1.718 50 10 BDCARN CN(Cc1cn(C)nn1)Cc1ccccc1O ZINC000761679471 585418191 /nfs/dbraw/zinc/41/81/91/585418191.db2.gz CRCRMLVZHTXRQT-UHFFFAOYSA-N 0 0 232.287 1.153 50 10 BDCARN Nc1nc(-c2ccc(O)c(O)c2)cs1 ZINC000000235955 342680933 /nfs/dbraw/zinc/68/09/33/342680933.db2.gz BXERITWATISKIF-UHFFFAOYSA-N 0 0 208.242 1.804 50 10 BDCARN O=C1NC(=S)SC1=Cc1ccc[nH]1 ZINC000002573481 342787481 /nfs/dbraw/zinc/78/74/81/342787481.db2.gz RRJVVJRJMYKPGH-XQRVVYSFSA-N 0 0 210.283 1.915 50 10 BDCARN O=C1NC(=S)NC(=O)C1=CC=Cc1ccco1 ZINC000018081244 342931410 /nfs/dbraw/zinc/93/14/10/342931410.db2.gz FZPZMDRQJKKBQQ-HNQUOIGGSA-N 0 0 248.263 1.590 50 10 BDCARN Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 ZINC000020157026 342972837 /nfs/dbraw/zinc/97/28/37/342972837.db2.gz UTTNQGIDXBLDRL-JTQLQIEISA-N 0 0 206.245 1.386 50 10 BDCARN Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 ZINC000020157029 342972985 /nfs/dbraw/zinc/97/29/85/342972985.db2.gz UTTNQGIDXBLDRL-SNVBAGLBSA-N 0 0 206.245 1.386 50 10 BDCARN CC(C)(C)S(=O)(=O)Cc1ccc(N)cc1 ZINC000035309733 343293737 /nfs/dbraw/zinc/29/37/37/343293737.db2.gz UCECHHVDVWXWCC-UHFFFAOYSA-N 0 0 227.329 1.982 50 10 BDCARN Nc1ccc(CN2C(=O)CCCC2=O)cc1 ZINC000035326976 343293928 /nfs/dbraw/zinc/29/39/28/343293928.db2.gz ANSFDUUZRVBGQW-UHFFFAOYSA-N 0 0 218.256 1.308 50 10 BDCARN Nc1ccc(N2C(=O)[C@@H]3CCCN3C2=O)cc1 ZINC000037515025 343348025 /nfs/dbraw/zinc/34/80/25/343348025.db2.gz SVBXOWKQYPDWOX-JTQLQIEISA-N 0 0 231.255 1.200 50 10 BDCARN Cc1cccc(C=C2SC(=S)NC2=O)n1 ZINC000001601113 179002765 /nfs/dbraw/zinc/00/27/65/179002765.db2.gz LJEKFSNEORVEQW-YVMONPNESA-N 0 0 236.321 1.879 50 10 BDCARN CCN(CC)CC(=O)c1ccc(O)c(O)c1 ZINC000001602813 350475924 /nfs/dbraw/zinc/47/59/24/350475924.db2.gz YYBGWGLGOFFORL-UHFFFAOYSA-N 0 0 223.272 1.622 50 10 BDCARN CC1(C)OC(=O)C(=Cc2ccccc2)C(=O)O1 ZINC000001390811 188273454 /nfs/dbraw/zinc/27/34/54/188273454.db2.gz GMOOBZIVAQBVQK-UHFFFAOYSA-N 0 0 232.235 1.906 50 10 BDCARN CC(=O)C(O)=CC(=O)c1cc(C)oc1C ZINC000122639014 538114968 /nfs/dbraw/zinc/11/49/68/538114968.db2.gz OXTPUONJYVNGIL-UHFFFAOYSA-N 0 0 208.213 1.627 50 10 BDCARN O=C1C(=O)[C@]23CC=CC[C@]2(CCCC3)C1=O ZINC000045070392 356372414 /nfs/dbraw/zinc/37/24/14/356372414.db2.gz CQKNEAQLVZAGAO-BETUJISGSA-N 0 0 218.252 1.604 50 10 BDCARN NC1=NC(=O)C(=Cc2ccncc2)S1 ZINC000006456714 181337593 /nfs/dbraw/zinc/33/75/93/181337593.db2.gz UUHGUAOZDGVCNA-FNORWQNLSA-N 0 0 205.242 1.011 50 10 BDCARN NC1=NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)S1 ZINC000000973328 181337661 /nfs/dbraw/zinc/33/76/61/181337661.db2.gz DYDDHDYEKOMLGR-VMPITWQZSA-N 0 0 249.251 1.524 50 10 BDCARN CC1=NNC(=O)C1=CNc1ccccc1 ZINC000013285696 371031968 /nfs/dbraw/zinc/03/19/68/371031968.db2.gz MMCABCIWACLBDT-JXMROGBWSA-N 0 0 201.229 1.488 50 10 BDCARN Oc1cc(Br)cc(F)c1O ZINC000035855125 183256134 /nfs/dbraw/zinc/25/61/34/183256134.db2.gz NTMLYGHAJRXVMB-UHFFFAOYSA-N 0 0 206.998 1.999 50 10 BDCARN [N-]=[N+]=NCCOCCOCCOCCN=[N+]=[N-] ZINC000006691151 384161863 /nfs/dbraw/zinc/16/18/63/384161863.db2.gz SFMMXKLNFMIUCH-UHFFFAOYSA-N 0 0 244.255 1.657 50 10 in-vitro BDCARN CCC1=C(O)C(=O)[C@H](c2ccccc2)C1=O ZINC000214074437 385802825 /nfs/dbraw/zinc/80/28/25/385802825.db2.gz FHYCHIZDPDPUCA-NXEZZACHSA-N 0 0 216.236 1.517 50 10 BDCARN O=C1Nc2ccccc2Nc2snnc21 ZINC000001409537 386326422 /nfs/dbraw/zinc/32/64/22/386326422.db2.gz TXOHIZXANILXBQ-UHFFFAOYSA-N 0 0 218.241 1.847 50 10 BDCARN O=C1NN=CC1=CNc1ccc(Cl)cc1 ZINC000006554020 387202834 /nfs/dbraw/zinc/20/28/34/387202834.db2.gz LWXSIZZHUASXEG-FNORWQNLSA-N 0 0 221.647 1.751 50 10 BDCARN COC(=O)C1CCN(c2ccc(N)cc2)CC1 ZINC000056895841 132365666 /nfs/dbraw/zinc/36/56/66/132365666.db2.gz OEQSWCGRASUTKP-UHFFFAOYSA-N 0 0 234.299 1.658 50 10 BDCARN CNC(=S)N(C)[C@@H](C)c1ccccc1O ZINC000044658279 411138847 /nfs/dbraw/zinc/13/88/47/411138847.db2.gz QOSDMHYTUOUANO-QMMMGPOBSA-N 0 0 224.329 1.889 50 10 BDCARN CC1=NN(c2ccccc2)C(=O)/C1=C\N(C)C ZINC000029763411 168135151 /nfs/dbraw/zinc/13/51/51/168135151.db2.gz ZKMQJGARZNSQNV-XFXZXTDPSA-N 0 0 229.283 1.855 50 10 BDCARN CN(Cc1ccccc1O)C(=O)C1CCOCC1 ZINC000077258306 172877308 /nfs/dbraw/zinc/87/73/08/172877308.db2.gz CRYLBACZHZNGIJ-UHFFFAOYSA-N 0 0 249.310 1.777 50 10 BDCARN CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 ZINC000008764126 173310063 /nfs/dbraw/zinc/31/00/63/173310063.db2.gz RXZZBPYPZLAEFC-UHFFFAOYSA-N 0 0 243.266 1.816 50 10 in-vitro BDCARN COCC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000028336615 174052615 /nfs/dbraw/zinc/05/26/15/174052615.db2.gz QDOOWRUBMZTEDD-UHFFFAOYSA-N 0 0 248.326 1.549 50 10 BDCARN COCCOC(=O)/N=N/C(=O)OCCOC ZINC000044713541 174343148 /nfs/dbraw/zinc/34/31/48/174343148.db2.gz PGHKJMVOHWKSLJ-MDZDMXLPSA-N 0 0 234.208 1.005 50 10 BDCARN CCC1=C(O)C(=O)[C@@H](c2ccccc2)C1=O ZINC000214074386 349597819 /nfs/dbraw/zinc/59/78/19/349597819.db2.gz FHYCHIZDPDPUCA-UWVGGRQHSA-N 0 0 216.236 1.517 50 10 BDCARN CN1C(=O)S[C@@H](Cc2ccc(N)cc2)C1=O ZINC000001395189 342699782 /nfs/dbraw/zinc/69/97/82/342699782.db2.gz YNRZYTLQKBPRHE-VIFPVBQESA-N 0 0 236.296 1.505 50 10 BDCARN Cn1cccc1C=C1SC(=S)NC1=O ZINC000012403082 342851613 /nfs/dbraw/zinc/85/16/13/342851613.db2.gz XGKKCKXHCWLNFT-ALCCZGGFSA-N 0 0 224.310 1.925 50 10 BDCARN Nc1ccc(CC(=O)NCC(F)(F)F)cc1 ZINC000019430278 342948663 /nfs/dbraw/zinc/94/86/63/342948663.db2.gz ANQSISNWBJZYQO-UHFFFAOYSA-N 0 0 232.205 1.490 50 10 BDCARN COC1CCN(c2ccc(N)cc2)CC1 ZINC000020267244 536758195 /nfs/dbraw/zinc/75/81/95/536758195.db2.gz KDSGFDGTUWELFP-UHFFFAOYSA-N 0 0 206.289 1.884 50 10 BDCARN Nc1ccc(NC(=O)N2CCOCC2)cc1 ZINC000035407500 343296249 /nfs/dbraw/zinc/29/62/49/343296249.db2.gz XXDCILOLAZWFNF-UHFFFAOYSA-N 0 0 221.260 1.133 50 10 BDCARN COC(=O)CCCOc1ccc(N)cc1 ZINC000037286286 343342761 /nfs/dbraw/zinc/34/27/61/343342761.db2.gz LVLZILAEKZZEQY-UHFFFAOYSA-N 0 0 209.245 1.601 50 10 BDCARN Cc1cc(=O)oc2c1ccc([O-])c2C[NH+](C)C ZINC000000140907 344564509 /nfs/dbraw/zinc/56/45/09/344564509.db2.gz MCRZGRPWUSQQLP-UHFFFAOYSA-N 0 0 233.267 1.869 50 10 BDCARN O=C(c1ccco1)C1=C(O)C(=O)CCC1 ZINC000122643069 538050696 /nfs/dbraw/zinc/05/06/96/538050696.db2.gz MFBWJDBNLUIHDJ-SSDOTTSWSA-N 0 0 206.197 1.401 50 10 BDCARN CC1=NC2=S=C(c3ccccc3)C(=O)N2C=C1 ZINC000334157126 535252895 /nfs/dbraw/zinc/25/28/95/535252895.db2.gz XDGGELZYTVWQKC-UHFFFAOYSA-N 0 0 242.303 1.858 50 10 BDCARN COC(=O)[C@@H](NCc1ccccc1O)C(C)C ZINC000034751641 356367902 /nfs/dbraw/zinc/36/79/02/356367902.db2.gz LMYFKQMULAOCNF-LBPRGKRZSA-N 0 0 237.299 1.679 50 10 BDCARN NN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000004175706 372158201 /nfs/dbraw/zinc/15/82/01/372158201.db2.gz AKGLQVRMOUEOTF-XQRVVYSFSA-N 0 0 242.350 1.823 50 10 BDCARN O=C1CSC(=S)N1C[C@@H]1CCCO1 ZINC000001465867 182770690 /nfs/dbraw/zinc/77/06/90/182770690.db2.gz SHTKEHNWPGRDGH-LURJTMIESA-N 0 0 217.315 1.026 50 10 BDCARN O=C1CSC(=S)N1C[C@H]1CCCO1 ZINC000001465868 182771012 /nfs/dbraw/zinc/77/10/12/182771012.db2.gz SHTKEHNWPGRDGH-ZCFIWIBFSA-N 0 0 217.315 1.026 50 10 BDCARN [O-][n+]1onc2cc(Cl)c3nsnc3c21 ZINC000003634644 183318521 /nfs/dbraw/zinc/31/85/21/183318521.db2.gz RKKWBVYTJDOPAS-UHFFFAOYSA-N 0 0 228.620 1.119 50 10 BDCARN O=C1c2ccccc2C(=O)c2c(O)c(O)ccc21 ZINC000003860973 384030973 /nfs/dbraw/zinc/03/09/73/384030973.db2.gz RGCKGOZRHPZPFP-UHFFFAOYSA-N 0 0 240.214 1.873 50 10 biogenic,in-vitro BDCARN Cc1n[nH]c(C)c1N=Nc1nc[nH]c1C(N)=O ZINC000006187715 386812947 /nfs/dbraw/zinc/81/29/47/386812947.db2.gz HHSGLXXMDRAIII-FOCLMDBBSA-N 0 0 233.235 1.264 50 10 BDCARN O=C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000000084545 132312594 /nfs/dbraw/zinc/31/25/94/132312594.db2.gz YUEKZMYUVRHVQM-UHFFFAOYSA-N 0 0 219.240 1.585 50 10 BDCARN CN(C)C(=O)Cn1ccc2cc(N)ccc21 ZINC000036949982 172375310 /nfs/dbraw/zinc/37/53/10/172375310.db2.gz DTDDBXVRHQWLJH-UHFFFAOYSA-N 0 0 217.272 1.312 50 10 BDCARN C[N@@H+]1CCCC1=CC=C1SC(=S)[N-]C1=O ZINC000100123484 173001334 /nfs/dbraw/zinc/00/13/34/173001334.db2.gz CVJBCVRBBBKQDB-IUNAMMOKSA-N 0 0 240.353 1.628 50 10 BDCARN COCCNC(=O)Nc1ccc(N)cc1 ZINC000032626920 174325768 /nfs/dbraw/zinc/32/57/68/174325768.db2.gz CVGFBZDBNKBGCX-UHFFFAOYSA-N 0 0 209.249 1.037 50 10 BDCARN COc1ccc(N(CC(N)=O)[C@H](C)C2CC2)cc1 ZINC000071892951 175136805 /nfs/dbraw/zinc/13/68/05/175136805.db2.gz WUEXFMMFFGIMCN-SNVBAGLBSA-N 0 0 248.326 1.785 50 10 BDCARN CCS(=O)(=O)Nc1ccc(O)cc1C ZINC000011566505 521685793 /nfs/dbraw/zinc/68/57/93/521685793.db2.gz JWLNBNLFWOCVON-UHFFFAOYSA-N 0 0 215.274 1.462 50 10 BDCARN O=C1NC(=S)S/C1=C\c1cccnc1 ZINC000000977255 342695372 /nfs/dbraw/zinc/69/53/72/342695372.db2.gz WCMBSDRTRVIVGG-DAXSKMNVSA-N 0 0 222.294 1.570 50 10 BDCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(O)cc1 ZINC000004551021 342749150 /nfs/dbraw/zinc/74/91/50/342749150.db2.gz DLIHQVDPAHPETM-UHFFFAOYSA-N 0 0 248.263 1.147 50 10 BDCARN Nc1ccc(CS(=O)(=O)N2CCCC2)cc1 ZINC000005041177 342756912 /nfs/dbraw/zinc/75/69/12/342756912.db2.gz VNSKHALYBQZMFW-UHFFFAOYSA-N 0 0 240.328 1.194 50 10 biogenic,in-vitro BDCARN Nc1ccc(OCC(=O)N2CCCC2)cc1 ZINC000004710047 342750977 /nfs/dbraw/zinc/75/09/77/342750977.db2.gz FZHHLABSLKUOIM-UHFFFAOYSA-N 0 0 220.272 1.270 50 10 BDCARN CCCCS(=O)(=O)Nc1ccc(N)cc1 ZINC000020157035 342972909 /nfs/dbraw/zinc/97/29/09/342972909.db2.gz MRJOJGLUCZDCRR-UHFFFAOYSA-N 0 0 228.317 1.811 50 10 BDCARN Nc1ccc(Cn2ccccc2=O)cc1 ZINC000022143928 343042318 /nfs/dbraw/zinc/04/23/18/343042318.db2.gz QBPISWMTLKTKMK-UHFFFAOYSA-N 0 0 200.241 1.479 50 10 BDCARN Cc1ccc(N2NC(=O)C(C)(C)C2=O)cc1 ZINC000013362473 362216823 /nfs/dbraw/zinc/21/68/23/362216823.db2.gz ZACVCZFWWYVOPW-UHFFFAOYSA-N 0 0 218.256 1.399 50 10 BDCARN CC1=COCC(=S)C(N2CCCC2)=N1 ZINC000005791662 346267887 /nfs/dbraw/zinc/26/78/87/346267887.db2.gz ZQRBXPUNJHRBOD-UHFFFAOYSA-N 0 0 210.302 1.742 50 10 BDCARN Cc1nc([N+](=O)[O-])cn1-c1ccc(N)cc1 ZINC000000198847 180060362 /nfs/dbraw/zinc/06/03/62/180060362.db2.gz PUFSLAGSBRVUOB-UHFFFAOYSA-N 0 0 218.216 1.671 50 10 BDCARN CC1(C)OC(=O)C(=CNc2ccccn2)C(=O)O1 ZINC000100218745 191062261 /nfs/dbraw/zinc/06/22/61/191062261.db2.gz JKJIEDAXDKMETP-UHFFFAOYSA-N 0 0 248.238 1.214 50 10 BDCARN CC(=O)Nc1ccc(S(=O)(=O)[N-][N+]#N)cc1 ZINC000004521086 188276911 /nfs/dbraw/zinc/27/69/11/188276911.db2.gz NTMHWRHEGDRTPD-UHFFFAOYSA-N 0 0 240.244 1.644 50 10 BDCARN CC1=NNC(=O)C1=CNc1ccc(C)cc1 ZINC000006187877 356841854 /nfs/dbraw/zinc/84/18/54/356841854.db2.gz IRQJODJGAURDTL-YRNVUSSQSA-N 0 0 215.256 1.797 50 10 BDCARN Nc1ccc(Cc2nnc3ccccn32)cc1 ZINC000019503156 181708487 /nfs/dbraw/zinc/70/84/87/181708487.db2.gz KPQBQKDBTBBUKO-UHFFFAOYSA-N 0 0 224.267 1.902 50 10 BDCARN O=C(NCCc1ccc(O)c(O)c1)C(F)(F)F ZINC000003199443 182203177 /nfs/dbraw/zinc/20/31/77/182203177.db2.gz JJYLBMVSKRNRPC-UHFFFAOYSA-N 0 0 249.188 1.319 50 10 BDCARN Nc1n[nH]c(N)c1/N=N/c1ccc2c(c1)OCO2 ZINC000101760785 384690126 /nfs/dbraw/zinc/69/01/26/384690126.db2.gz HQNMHDJCGMVDTP-BUHFOSPRSA-N 0 0 246.230 1.718 50 10 BDCARN Cc1noc(COc2ccc(N)cc2)n1 ZINC000022121218 384734219 /nfs/dbraw/zinc/73/42/19/384734219.db2.gz ZASBLYCKFXOBTL-UHFFFAOYSA-N 0 0 205.217 1.539 50 10 BDCARN Nc1ccc(Cn2nc(Cl)ccc2=O)cc1 ZINC000061722199 385135755 /nfs/dbraw/zinc/13/57/55/385135755.db2.gz ULVMJBNCXUDJEL-UHFFFAOYSA-N 0 0 235.674 1.527 50 10 BDCARN O=C1NC(=S)NC(=O)C1=Cc1cccc(O)c1 ZINC000001267943 386151925 /nfs/dbraw/zinc/15/19/25/386151925.db2.gz QRIIWMGAKUQMPQ-UHFFFAOYSA-N 0 0 248.263 1.147 50 10 BDCARN Nc1ccc(N2CCC[C@H](CO)C2)cc1 ZINC000057585337 132366150 /nfs/dbraw/zinc/36/61/50/132366150.db2.gz ZPGVLDQXMSGLHG-JTQLQIEISA-N 0 0 206.289 1.478 50 10 BDCARN C[C@@H](O)C[N@H+](C)Cc1cccc(Cl)c1[O-] ZINC000130741136 411437277 /nfs/dbraw/zinc/43/72/77/411437277.db2.gz IGURAORCGKOJCX-MRVPVSSYSA-N 0 0 229.707 1.858 50 10 BDCARN COc1ccc(NC=C2C(=O)NN=C2C)cc1 ZINC000095921850 175138423 /nfs/dbraw/zinc/13/84/23/175138423.db2.gz SIKCTZOCSDYCFL-XFFZJAGNSA-N 0 0 231.255 1.497 50 10 BDCARN CS(=O)(=O)Nc1ccc(O)c2ccccc12 ZINC000005234894 175432267 /nfs/dbraw/zinc/43/22/67/175432267.db2.gz YIHVEMGCWOYDLG-UHFFFAOYSA-N 0 0 237.280 1.917 50 10 BDCARN C[C@@H]1COC[C@H](C)N1C(=O)Cc1ccc(N)cc1 ZINC000237634922 177298399 /nfs/dbraw/zinc/29/83/99/177298399.db2.gz BSSUGXCJBXNJKO-PHIMTYICSA-N 0 0 248.326 1.447 50 10 BDCARN COc1ccc(N2CCN(C(C)=O)CC2)cc1 ZINC000000355741 536692475 /nfs/dbraw/zinc/69/24/75/536692475.db2.gz AVCQLYXAEKNILW-UHFFFAOYSA-N 0 0 234.299 1.364 50 10 BDCARN N#[N+][N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000004921643 342754467 /nfs/dbraw/zinc/75/44/67/342754467.db2.gz MNMURNLWLUKMSZ-UHFFFAOYSA-N 0 0 228.189 1.594 50 10 BDCARN Cc1c(C)c(=O)oc2cc(O)c(O)cc12 ZINC000008764843 342804646 /nfs/dbraw/zinc/80/46/46/342804646.db2.gz PXTMNPOEAJPRQE-UHFFFAOYSA-N 0 0 206.197 1.821 50 10 biogenic BDCARN CN(C)c1ccc(CNC(=O)[C@H]2CCCO2)cc1 ZINC000028020579 343126315 /nfs/dbraw/zinc/12/63/15/343126315.db2.gz CQUFOEXVTDPUFL-CYBMUJFWSA-N 0 0 248.326 1.548 50 10 BDCARN Cn1ccnc1COc1ccc(N)cc1 ZINC000031977532 343226960 /nfs/dbraw/zinc/22/69/60/343226960.db2.gz ZDKSIKJGUOTJJK-UHFFFAOYSA-N 0 0 203.245 1.581 50 10 BDCARN Nc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000001001022 343270224 /nfs/dbraw/zinc/27/02/24/343270224.db2.gz JZCFZLIAXVFDMF-VMPITWQZSA-N 0 0 236.321 1.758 50 10 BDCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccccc1 ZINC000000112702 344545822 /nfs/dbraw/zinc/54/58/22/344545822.db2.gz UEOPMFNVWVRVFJ-FLIBITNWSA-N 0 0 243.262 1.647 50 10 BDCARN Cc1nn(C)cc1COc1ccc(N)cc1 ZINC000012395348 180374835 /nfs/dbraw/zinc/37/48/35/180374835.db2.gz RLYULTAJGVUTKH-UHFFFAOYSA-N 0 0 217.272 1.890 50 10 BDCARN N=C1/C(=C/c2ccco2)C(=O)N=C2SC=NN21 ZINC000000465802 181206157 /nfs/dbraw/zinc/20/61/57/181206157.db2.gz MMHFYPMTJVTSIU-URBZRCENSA-N 0 0 246.251 1.529 50 10 BDCARN O=[N+]([O-])/C=C/c1cc([O-])c(O)cc1[N+](=O)[O-] ZINC000036439264 356367956 /nfs/dbraw/zinc/36/79/56/356367956.db2.gz CRZSVYVRNQBKHH-OWOJBTEDSA-N 0 0 226.144 1.253 50 10 BDCARN Nc1ncccc1OCc1cccnc1 ZINC000026516970 384876192 /nfs/dbraw/zinc/87/61/92/384876192.db2.gz CWTABSBJOPRRCO-UHFFFAOYSA-N 0 0 201.229 1.638 50 10 BDCARN O=Cc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000001639598 388573016 /nfs/dbraw/zinc/57/30/16/388573016.db2.gz QSCTZTIMXSIZQE-WEVVVXLNSA-N 0 0 249.316 1.988 50 10 BDCARN CN(C[C@H]1CCOC1)c1ccc2c(c1)OCO2 ZINC000095975344 388797275 /nfs/dbraw/zinc/79/72/75/388797275.db2.gz WTDUBPOEMHAJQP-SNVBAGLBSA-N 0 0 235.283 1.888 50 10 BDCARN CC(C)OC(=O)c1cc(O)c(O)c(O)c1 ZINC000000407934 167171788 /nfs/dbraw/zinc/17/17/88/167171788.db2.gz TXGSOSAONMOPDL-UHFFFAOYSA-N 0 0 212.201 1.369 50 10 biogenic,in-vitro BDCARN CCOC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000038293351 170269335 /nfs/dbraw/zinc/26/93/35/170269335.db2.gz RZDYVPVMGBZEEJ-QMMMGPOBSA-N 0 0 209.245 1.599 50 10 BDCARN CCS(=O)(=O)Nc1ccc(O)cc1 ZINC000003074383 170621013 /nfs/dbraw/zinc/62/10/13/170621013.db2.gz BEHVPEWFNWIASN-UHFFFAOYSA-N 0 0 201.247 1.154 50 10 BDCARN COc1cccc(CN(C)Cc2ncc[nH]2)c1O ZINC000065409946 175255062 /nfs/dbraw/zinc/25/50/62/175255062.db2.gz YEACYIJFVHKAHO-UHFFFAOYSA-N 0 0 247.298 1.756 50 10 BDCARN Cc1cc(O)c(Cl)cc1NS(C)(=O)=O ZINC000011851832 525325340 /nfs/dbraw/zinc/32/53/40/525325340.db2.gz OTNRZLLOBYESGD-UHFFFAOYSA-N 0 0 235.692 1.726 50 10 BDCARN Nc1nc2nc3nc(N)sc3cc2s1 ZINC000000161621 342678465 /nfs/dbraw/zinc/67/84/65/342678465.db2.gz YEXRTWOVQNJHLF-UHFFFAOYSA-N 0 0 223.286 1.465 50 10 BDCARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)[nH]1 ZINC000009087059 342807878 /nfs/dbraw/zinc/80/78/78/342807878.db2.gz INLXBMRDPHDEQM-UHFFFAOYSA-N 0 0 249.295 1.386 50 10 BDCARN Cc1cccc(C)c1NC=C1C=NNC1=O ZINC000003210276 179040060 /nfs/dbraw/zinc/04/00/60/179040060.db2.gz FSEZDTSIGVIDGW-POHAHGRESA-N 0 0 215.256 1.715 50 10 BDCARN O=[N+]([O-])c1c(Cl)cc2c(no[n+]2[O-])c1Cl ZINC000004658752 346605827 /nfs/dbraw/zinc/60/58/27/346605827.db2.gz VFVBUAYFMHGWJO-UHFFFAOYSA-N 0 0 249.997 1.676 50 10 BDCARN O=C(c1ccco1)C1=C(O)C(=O)CCC1 ZINC000122643286 538050297 /nfs/dbraw/zinc/05/02/97/538050297.db2.gz MFBWJDBNLUIHDJ-ZETCQYMHSA-N 0 0 206.197 1.401 50 10 BDCARN CC1(C)CNc2nnc(-c3ccc(O)cc3)n2C1 ZINC000075279625 358099914 /nfs/dbraw/zinc/09/99/14/358099914.db2.gz LKXXZEAVBKAMGV-UHFFFAOYSA-N 0 0 244.298 1.355 50 10 BDCARN CN1C(=O)/C(=C/c2ccncc2)SC1=S ZINC000012478673 359706830 /nfs/dbraw/zinc/70/68/30/359706830.db2.gz ULZXZRKTTRIMFQ-VURMDHGXSA-N 0 0 236.321 1.913 50 10 BDCARN COC(=O)CNCc1cc(Cl)ccc1O ZINC000090225644 384036705 /nfs/dbraw/zinc/03/67/05/384036705.db2.gz KXCYZXQCZALVFW-UHFFFAOYSA-N 0 0 229.663 1.308 50 10 BDCARN CC/C(C)=C1\SC(N2CCOCC2)=NC1=O ZINC000012341611 384314538 /nfs/dbraw/zinc/31/45/38/384314538.db2.gz POUGMMNWNZCCKK-HJWRWDBZSA-N 0 0 240.328 1.632 50 10 BDCARN CN(Cc1ccccc1O)c1ncc(F)cn1 ZINC000089635652 388355797 /nfs/dbraw/zinc/35/57/97/388355797.db2.gz BEVKEZYNFSDEGW-UHFFFAOYSA-N 0 0 233.246 1.958 50 10 BDCARN CCOC(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000032911286 132335564 /nfs/dbraw/zinc/33/55/64/132335564.db2.gz YMOGSBUAJSYWPC-UHFFFAOYSA-N 0 0 249.314 1.547 50 10 BDCARN O=Cc1c(O)c(O)c(C=O)c2ccccc12 ZINC000016697837 397959581 /nfs/dbraw/zinc/95/95/81/397959581.db2.gz NJAASVGCSYYWPZ-UHFFFAOYSA-N 0 0 216.192 1.876 50 10 BDCARN Cc1cc(O)ccc1NS(C)(=O)=O ZINC000006702467 178200747 /nfs/dbraw/zinc/20/07/47/178200747.db2.gz LKNOILJFNZEBCH-UHFFFAOYSA-N 0 0 201.247 1.072 50 10 BDCARN Nc1ccc(NC(=O)c2ccccn2)cc1 ZINC000000330774 342683623 /nfs/dbraw/zinc/68/36/23/342683623.db2.gz RALBTYIQUXBZBK-UHFFFAOYSA-N 0 0 213.240 1.916 50 10 BDCARN CC(C)(C)OC(=O)COc1ccc(N)cc1 ZINC000020155091 342972542 /nfs/dbraw/zinc/97/25/42/342972542.db2.gz PILOEPGCXYIQGI-UHFFFAOYSA-N 0 0 223.272 1.989 50 10 BDCARN Nc1ccc(NS(=O)(=O)C2CC2)cc1 ZINC000038478414 343375377 /nfs/dbraw/zinc/37/53/77/343375377.db2.gz CZMQONHLYNJQKU-UHFFFAOYSA-N 0 0 212.274 1.173 50 10 BDCARN Nc1ccc(N2C(=O)[C@H]3CCCN3C2=O)cc1 ZINC000037515027 343347925 /nfs/dbraw/zinc/34/79/25/343347925.db2.gz SVBXOWKQYPDWOX-SNVBAGLBSA-N 0 0 231.255 1.200 50 10 BDCARN Cc1cc(NC(=O)c2ccc(C)c(O)c2O)n[nH]1 ZINC000075107613 356840491 /nfs/dbraw/zinc/84/04/91/356840491.db2.gz DBVXPSWEZPFJMG-UHFFFAOYSA-N 0 0 247.254 1.690 50 10 BDCARN CN(C)c1ccc(/C=C2/SC(=N)NC2=O)cc1 ZINC000016186322 356858322 /nfs/dbraw/zinc/85/83/22/356858322.db2.gz QRJLWJBAVGYHDZ-JXMROGBWSA-N 0 0 247.323 1.891 50 10 BDCARN Nc1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000100149462 181712844 /nfs/dbraw/zinc/71/28/44/181712844.db2.gz BYXNEIGIJKUGON-TXEJJXNPSA-N 0 0 244.294 1.948 50 10 BDCARN Oc1ccc2ccccc2c1CNn1cnnc1 ZINC000000793988 183284684 /nfs/dbraw/zinc/28/46/84/183284684.db2.gz DLTYYNVEUOHNQQ-UHFFFAOYSA-N 0 0 240.266 1.881 50 10 BDCARN [N-]=[N+]=NCC(=O)c1ccc2c(c1)OCO2 ZINC000100295438 384631585 /nfs/dbraw/zinc/63/15/85/384631585.db2.gz NPLWBZVJJQJISJ-UHFFFAOYSA-N 0 0 205.173 1.908 50 10 BDCARN CONC(=O)/C=C\c1ccc2c(c1)CCCN2C ZINC000098055625 385073589 /nfs/dbraw/zinc/07/35/89/385073589.db2.gz WAKMGFOVIFJVKE-VURMDHGXSA-N 0 0 246.310 1.760 50 10 BDCARN Nc1n[nH]c(N)c1/N=N/c1ccccc1 ZINC000100254453 385563657 /nfs/dbraw/zinc/56/36/57/385563657.db2.gz BLXRKDXUWQFGAW-OUKQBFOZSA-N 0 0 202.221 1.990 50 10 in-vivo BDCARN CNC(=O)c1ccc(-n2c(C)ccc2C)nc1 ZINC000064552777 173310198 /nfs/dbraw/zinc/31/01/98/173310198.db2.gz JPIVLQGHWGHXOS-UHFFFAOYSA-N 0 0 229.283 1.849 50 10 BDCARN Cc1coc2c(c1=O)C(=O)c1ccoc1C2=O ZINC000000402478 342686761 /nfs/dbraw/zinc/68/67/61/342686761.db2.gz CPTYPAJIYYOQDJ-UHFFFAOYSA-N 0 0 230.175 1.317 50 10 BDCARN O=C1NC(=S)S/C1=C\c1ccccc1O ZINC000001084626 342697247 /nfs/dbraw/zinc/69/72/47/342697247.db2.gz ZROKEZLWNZKNSJ-YVMONPNESA-N 0 0 237.305 1.881 50 10 BDCARN Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)[nH]1 ZINC000003002706 342729244 /nfs/dbraw/zinc/72/92/44/342729244.db2.gz LCXLZDYBAVKPBT-UHFFFAOYSA-N 0 0 233.227 1.221 50 10 BDCARN O=c1cc(NCc2ccccc2O)[nH]c(=S)[nH]1 ZINC000075260134 356926526 /nfs/dbraw/zinc/92/65/26/356926526.db2.gz SMUFTHMCOVWKIH-UHFFFAOYSA-N 0 0 249.295 1.750 50 10 BDCARN Nc1ccc(Oc2ncnc3[nH]cnc32)cc1 ZINC000017147887 181724010 /nfs/dbraw/zinc/72/40/10/181724010.db2.gz ZZDVUPHUXKIONA-UHFFFAOYSA-N 0 0 227.227 1.727 50 10 BDCARN O=C(CSCCO)c1ccc(O)c(O)c1 ZINC000034990099 182009633 /nfs/dbraw/zinc/00/96/33/182009633.db2.gz NJOASODRLMPDSX-UHFFFAOYSA-N 0 0 228.269 1.006 50 10 BDCARN O=C1NN=CC1=CNc1ccc([N+](=O)[O-])cc1 ZINC000095921841 384408285 /nfs/dbraw/zinc/40/82/85/384408285.db2.gz WKZRCOKBOUFSBS-ALCCZGGFSA-N 0 0 232.199 1.006 50 10 BDCARN CCc1ccc(N2NC(=O)C(=C(C)C)C2=O)cc1 ZINC000000053730 384457386 /nfs/dbraw/zinc/45/73/86/384457386.db2.gz PRDMJQMOQXWTAP-UHFFFAOYSA-N 0 0 244.294 1.963 50 10 BDCARN Cc1n[nH]c(C)c1/N=N/N1CCOCC1 ZINC000016924231 384473367 /nfs/dbraw/zinc/47/33/67/384473367.db2.gz DMWBLHGWGCMSSP-OUKQBFOZSA-N 0 0 209.253 1.357 50 10 BDCARN Nc1ncccc1OCc1ccncc1 ZINC000026516968 384876599 /nfs/dbraw/zinc/87/65/99/384876599.db2.gz RFQHCARUUPPPKT-UHFFFAOYSA-N 0 0 201.229 1.638 50 10 BDCARN O=C1C(=O)C2[C@H]3C=C[C@H]4C1[C@H]1C=C[C@H]2C1C43 ZINC000100940692 387298525 /nfs/dbraw/zinc/29/85/25/387298525.db2.gz OLGOWVHNDGMLKK-ILVOXQTCSA-N 0 0 212.248 1.235 50 10 BDCARN O=[N+]([O-])/C=C\c1ccc(N2CCOCC2)cc1 ZINC000012513819 132321275 /nfs/dbraw/zinc/32/12/75/132321275.db2.gz ZITKWBFZKRKXQY-WAYWQWQTSA-N 0 0 234.255 1.771 50 10 BDCARN CCOCCCN1C(=O)CSC1=S ZINC000011692215 170371575 /nfs/dbraw/zinc/37/15/75/170371575.db2.gz KWOXQQUHDKUPIG-UHFFFAOYSA-N 0 0 219.331 1.273 50 10 BDCARN COc1ccc(N2CCC(=O)CC2)cc1 ZINC000002559723 536668028 /nfs/dbraw/zinc/66/80/28/536668028.db2.gz MHCJYEJFOPYGEL-UHFFFAOYSA-N 0 0 205.257 1.865 50 10 BDCARN Cc1ccc(C=C2SC(N)=NC2=O)o1 ZINC000002458557 178356144 /nfs/dbraw/zinc/35/61/44/178356144.db2.gz HUANHNHOVBDLJJ-QPJJXVBHSA-N 0 0 208.242 1.517 50 10 BDCARN CN(C)c1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000000202031 342680059 /nfs/dbraw/zinc/68/00/59/342680059.db2.gz CUQDHDQGBGRVEK-UHFFFAOYSA-N 0 0 234.343 1.709 50 10 BDCARN Nc1ccc(CCC(=O)N2CCCC2)cc1 ZINC000000381836 342685603 /nfs/dbraw/zinc/68/56/03/342685603.db2.gz RPHIFDVKRFUWGW-UHFFFAOYSA-N 0 0 218.300 1.824 50 10 BDCARN O=C1CSC(=S)N1c1cccc(O)c1 ZINC000000966854 342694922 /nfs/dbraw/zinc/69/49/22/342694922.db2.gz MOOHYYNHIDAVIG-UHFFFAOYSA-N 0 0 225.294 1.757 50 10 BDCARN O=C1NC(=S)S/C1=C/c1ccccn1 ZINC000001033063 342696235 /nfs/dbraw/zinc/69/62/35/342696235.db2.gz QUNOTGGCROUUQP-FNORWQNLSA-N 0 0 222.294 1.570 50 10 BDCARN Nc1ccc(CN2C(=O)[C@@H]3CCCN3C2=O)cc1 ZINC000004343396 342746985 /nfs/dbraw/zinc/74/69/85/342746985.db2.gz UZKMXLCYYHVHRC-NSHDSACASA-N 0 0 245.282 1.195 50 10 BDCARN O=c1oc2c(O)c(O)ccc2c2c1CCC2 ZINC000002956058 342728917 /nfs/dbraw/zinc/72/89/17/342728917.db2.gz DFXAPFLDYOBSDI-UHFFFAOYSA-N 0 0 218.208 1.693 50 10 biogenic BDCARN Nc1ccc(OCC(=O)N2CCCCC2)cc1 ZINC000008306763 342797620 /nfs/dbraw/zinc/79/76/20/342797620.db2.gz LBCGJRYQWQTFIX-UHFFFAOYSA-N 0 0 234.299 1.660 50 10 BDCARN CC(C)=C1C(=O)NN(c2ccc(C)cc2)C1=O ZINC000003158421 344516555 /nfs/dbraw/zinc/51/65/55/344516555.db2.gz OGHMHLPNFMBERF-UHFFFAOYSA-N 0 0 230.267 1.709 50 10 BDCARN CC(=O)N1CCO[C@H]1c1ccccc1O ZINC000000196876 344622117 /nfs/dbraw/zinc/62/21/17/344622117.db2.gz KCTPOBUKUWLIDW-NSHDSACASA-N 0 0 207.229 1.270 50 10 BDCARN Cn1c(-c2ccccc2)cnc1SCC(N)=O ZINC000000420757 345594886 /nfs/dbraw/zinc/59/48/86/345594886.db2.gz RYELLTXRTGYLJR-UHFFFAOYSA-N 0 0 247.323 1.665 50 10 BDCARN Cc1nn(C)c(C)c1N=Nc1nc[nH]c1C(N)=O ZINC000004478084 180333450 /nfs/dbraw/zinc/33/34/50/180333450.db2.gz WPMYXHVLNJJYDY-CCEZHUSRSA-N 0 0 247.262 1.274 50 10 BDCARN Cc1nn(C)cc1C=C1SC(=S)NC1=O ZINC000002573446 180366068 /nfs/dbraw/zinc/36/60/68/180366068.db2.gz ULVTXBTWQJOCEQ-CLTKARDFSA-N 0 0 239.325 1.629 50 10 BDCARN CC1(C)OC(=O)C(=Cc2cccs2)C(=O)O1 ZINC000000119010 187755549 /nfs/dbraw/zinc/75/55/49/187755549.db2.gz NUWFXIJTIAJXML-UHFFFAOYSA-N 0 0 238.264 1.968 50 10 BDCARN CC1(C)OC(=O)C(=Cc2ccoc2)C(=O)O1 ZINC000000173076 188517371 /nfs/dbraw/zinc/51/73/71/188517371.db2.gz BKBSFKPLSRHPTD-UHFFFAOYSA-N 0 0 222.196 1.499 50 10 BDCARN O=C1NC(=S)S/C1=C\c1ccoc1 ZINC000001804847 357336204 /nfs/dbraw/zinc/33/62/04/357336204.db2.gz BOLSPCFXBKVASD-UTCJRWHESA-N 0 0 211.267 1.768 50 10 BDCARN NC1=NC(=O)C(=Cc2ccccc2[N+](=O)[O-])S1 ZINC000000478052 181338381 /nfs/dbraw/zinc/33/83/81/181338381.db2.gz LZZUWGCZJRGCQW-VMPITWQZSA-N 0 0 249.251 1.524 50 10 BDCARN CC(=O)Oc1ccc(C(=O)C(C)=O)cc1 ZINC000003272284 371939969 /nfs/dbraw/zinc/93/99/69/371939969.db2.gz NSUGAUYXDYCFCL-UHFFFAOYSA-N 0 0 206.197 1.384 50 10 BDCARN CCN(/N=N/c1nonc1C)c1nonc1C ZINC000004108253 372142544 /nfs/dbraw/zinc/14/25/44/372142544.db2.gz KZBNEONYPWMJGC-NTEUORMPSA-N 0 0 237.223 1.595 50 10 BDCARN O=C(N[C@H]1CC=CCC1)c1cccc(O)c1O ZINC000126461179 182327457 /nfs/dbraw/zinc/32/74/57/182327457.db2.gz GRLYCQIKXYJUFE-VIFPVBQESA-N 0 0 233.267 1.936 50 10 BDCARN CC(C)=C[C@@H]([NH2+]Cc1ccccc1O)C(=O)[O-] ZINC000000080992 383824298 /nfs/dbraw/zinc/82/42/98/383824298.db2.gz KUSSSTDGWHNLGI-LLVKDONJSA-N 0 0 235.283 1.901 50 10 BDCARN CC1=CC2=NC(=O)/C(=C\c3ccco3)C(=N)N2O1 ZINC000032968152 383838074 /nfs/dbraw/zinc/83/80/74/383838074.db2.gz BUIKTALPCJADLC-HPLIZGGFSA-N 0 0 243.222 1.730 50 10 BDCARN O=C(C(=O)c1ccccn1)c1ccccn1 ZINC000001747039 383933326 /nfs/dbraw/zinc/93/33/26/383933326.db2.gz PIINXYKJQGMIOZ-UHFFFAOYSA-N 0 0 212.208 1.542 50 10 BDCARN CC(C)(/N=N/c1ccccc1)NC(=S)NN ZINC000004323375 384056695 /nfs/dbraw/zinc/05/66/95/384056695.db2.gz UGLCPKYUEJJYSV-CCEZHUSRSA-N 0 0 237.332 1.844 50 10 BDCARN Nc1sccc1C(=O)N1CCCCC1 ZINC000006253016 384149213 /nfs/dbraw/zinc/14/92/13/384149213.db2.gz URCQHFDULCKXQL-UHFFFAOYSA-N 0 0 210.302 1.956 50 10 BDCARN O=C1NN=CC1=CNc1ccc(Cl)cc1 ZINC000100401414 384442732 /nfs/dbraw/zinc/44/27/32/384442732.db2.gz LWXSIZZHUASXEG-ALCCZGGFSA-N 0 0 221.647 1.751 50 10 BDCARN CCC1=C(O)C(=O)[C@@H](c2ccccc2)C1=O ZINC000214074331 385801923 /nfs/dbraw/zinc/80/19/23/385801923.db2.gz FHYCHIZDPDPUCA-ZJUUUORDSA-N 0 0 216.236 1.517 50 10 BDCARN Cc1ccc(O)c(CNn2cnnc2)c1 ZINC000000793989 385903488 /nfs/dbraw/zinc/90/34/88/385903488.db2.gz SUTGFXIBJROFQY-UHFFFAOYSA-N 0 0 204.233 1.036 50 10 BDCARN O=C(c1cccc(O)c1O)N1CCSCC1 ZINC000163268832 388373996 /nfs/dbraw/zinc/37/39/96/388373996.db2.gz QGDTXOSRFOHNKZ-UHFFFAOYSA-N 0 0 239.296 1.287 50 10 BDCARN Cc1ccc(C(=O)NC2CC=CC2)c(O)c1O ZINC000097059824 388831976 /nfs/dbraw/zinc/83/19/76/388831976.db2.gz REPMVVSKRQLXLV-UHFFFAOYSA-N 0 0 233.267 1.855 50 10 BDCARN CC(C)OC(=O)NCc1ccc(N)cc1 ZINC000038172033 167163779 /nfs/dbraw/zinc/16/37/79/167163779.db2.gz DMMPZXOYXNXNOD-UHFFFAOYSA-N 0 0 208.261 1.903 50 10 BDCARN CCOC(=O)c1cnn(-c2ccc(N)cc2)c1C ZINC000000111803 170303050 /nfs/dbraw/zinc/30/30/50/170303050.db2.gz ZYALVCIJPGMKHB-UHFFFAOYSA-N 0 0 245.282 1.940 50 10 BDCARN CN(C)/C=C1\C=C(c2ccccc2)N(C)C1=O ZINC000027469801 172350723 /nfs/dbraw/zinc/35/07/23/172350723.db2.gz AOHWUZZHEFTEPM-ZRDIBKRKSA-N 0 0 228.295 1.945 50 10 BDCARN CN1C[C@H](O)c2cc(N=NC(N)=O)c(O)cc21 ZINC000367895584 173196114 /nfs/dbraw/zinc/19/61/14/173196114.db2.gz SSCSSDNTQJGTJT-VIFPVBQESA-N 0 0 236.231 1.038 50 10 BDCARN COc1ccc(N(CC(N)=O)[C@@H](C)C2CC2)cc1 ZINC000071892950 175137110 /nfs/dbraw/zinc/13/71/10/175137110.db2.gz WUEXFMMFFGIMCN-JTQLQIEISA-N 0 0 248.326 1.785 50 10 BDCARN COc1ccc(NC=C2C(=O)NN=C2C)cc1 ZINC000100363624 175138573 /nfs/dbraw/zinc/13/85/73/175138573.db2.gz SIKCTZOCSDYCFL-YRNVUSSQSA-N 0 0 231.255 1.497 50 10 BDCARN COc1cccc(CNC(=O)NC(C)C)c1O ZINC000095960916 175262646 /nfs/dbraw/zinc/26/26/46/175262646.db2.gz OJYDMWCSYPMHBN-UHFFFAOYSA-N 0 0 238.287 1.608 50 10 BDCARN O=C1c2nsnc2C(=O)c2ccccc21 ZINC000033806424 323235639 /nfs/dbraw/zinc/23/56/39/323235639.db2.gz PNLMDYWSUOZQGN-UHFFFAOYSA-N 0 0 216.221 1.314 50 10 BDCARN CN1CCCN(c2ccc(N)cc2)C1=O ZINC000019727522 536361235 /nfs/dbraw/zinc/36/12/35/536361235.db2.gz DXYGWLQTBWIHQL-UHFFFAOYSA-N 0 0 205.261 1.531 50 10 BDCARN CCC1=C(O)C(=O)[C@H](c2ccccc2)C1=O ZINC000214074498 349597504 /nfs/dbraw/zinc/59/75/04/349597504.db2.gz FHYCHIZDPDPUCA-VHSXEESVSA-N 0 0 216.236 1.517 50 10 BDCARN O=C1c2cccnc2-c2ncccc2C1=O ZINC000001580384 342703992 /nfs/dbraw/zinc/70/39/92/342703992.db2.gz KCALAFIVPCAXJI-UHFFFAOYSA-N 0 0 210.192 1.523 50 10 in-vivo BDCARN Nc1ccc(CN2C(=O)[C@H]3CCCN3C2=O)cc1 ZINC000004343397 342746838 /nfs/dbraw/zinc/74/68/38/342746838.db2.gz UZKMXLCYYHVHRC-LLVKDONJSA-N 0 0 245.282 1.195 50 10 BDCARN CCc1cc(=O)oc2cc(O)c(O)cc12 ZINC000008764858 342804706 /nfs/dbraw/zinc/80/47/06/342804706.db2.gz ISESONVYWLLDIF-UHFFFAOYSA-N 0 0 206.197 1.767 50 10 biogenic BDCARN CC1=NNC(=O)C1=CNCc1cccs1 ZINC000013597590 342868172 /nfs/dbraw/zinc/86/81/72/342868172.db2.gz HUZMMNZVRKUOEB-TWGQIWQCSA-N 0 0 221.285 1.227 50 10 BDCARN Nc1ccc(Oc2ccc3nncn3n2)cc1 ZINC000044920597 343519113 /nfs/dbraw/zinc/51/91/13/343519113.db2.gz WBRAJIHRVONSLR-UHFFFAOYSA-N 0 0 227.227 1.499 50 10 BDCARN N=C1/C(=C\c2ccco2)C(=O)N=C2SC=NN21 ZINC000017747245 181206455 /nfs/dbraw/zinc/20/64/55/181206455.db2.gz MMHFYPMTJVTSIU-MPXNMPGESA-N 0 0 246.251 1.529 50 10 BDCARN CC1=NNC(=O)C1=CNCc1ccc(Cl)cc1 ZINC000100151383 219841937 /nfs/dbraw/zinc/84/19/37/219841937.db2.gz XVOXUDXWNRRETM-XFFZJAGNSA-N 0 0 249.701 1.819 50 10 BDCARN CCSc1nnnn1-c1ccc(N)cc1 ZINC000009970592 374266220 /nfs/dbraw/zinc/26/62/20/374266220.db2.gz QFYSYUWBZUADMM-UHFFFAOYSA-N 0 0 221.289 1.357 50 10 BDCARN Oc1ccc(F)cc1CN1CCOCC1 ZINC000138988455 183274474 /nfs/dbraw/zinc/27/44/74/183274474.db2.gz BGESHHOKSIOPOK-UHFFFAOYSA-N 0 0 211.236 1.364 50 10 BDCARN COC(=O)c1cc2ccccc2c(N)c1O ZINC000000035166 383820009 /nfs/dbraw/zinc/82/00/09/383820009.db2.gz XGJTYRCNXRHFJV-UHFFFAOYSA-N 0 0 217.224 1.914 50 10 BDCARN CC(C)=C1C(=O)NN(c2ccccc2)C1=O ZINC000000173035 383839050 /nfs/dbraw/zinc/83/90/50/383839050.db2.gz IABIGQQVLSFCDO-UHFFFAOYSA-N 0 0 216.240 1.401 50 10 BDCARN CC(=O)C=C(C)C1SC(=S)NC1=O ZINC000012341834 385900141 /nfs/dbraw/zinc/90/01/41/385900141.db2.gz IKMBGCIIBSHRAI-GQCTYLIASA-N 0 0 215.299 1.387 50 10 BDCARN CN(Cc1ccccc1O)C(=O)NCC1CC1 ZINC000045459481 385990101 /nfs/dbraw/zinc/99/01/01/385990101.db2.gz GRPLVRMWQPBNHZ-UHFFFAOYSA-N 0 0 234.299 1.944 50 10 BDCARN CC1=NNC(=O)C1=CNCc1ccc(Cl)cc1 ZINC000100151386 387471996 /nfs/dbraw/zinc/47/19/96/387471996.db2.gz XVOXUDXWNRRETM-YRNVUSSQSA-N 0 0 249.701 1.819 50 10 BDCARN [N-]=[N+]=NCCCOCOCCN=[N+]=[N-] ZINC000199613053 388111571 /nfs/dbraw/zinc/11/15/71/388111571.db2.gz KFOXRMGFYSJLNI-UHFFFAOYSA-N 0 0 200.202 1.988 50 10 BDCARN CC1=NNC(=O)C1=CNc1ccc(C)cc1 ZINC000095921849 388788633 /nfs/dbraw/zinc/78/86/33/388788633.db2.gz IRQJODJGAURDTL-XFFZJAGNSA-N 0 0 215.256 1.797 50 10 BDCARN CC(=O)N1CCc2cc(N3CCOCC3)ccc21 ZINC000041121887 132349402 /nfs/dbraw/zinc/34/94/02/132349402.db2.gz QEYDMGRVAUIQPE-UHFFFAOYSA-N 0 0 246.310 1.432 50 10 BDCARN CCOC(=O)/C=C\c1ccc(O)c(O)c1 ZINC000012359038 398088370 /nfs/dbraw/zinc/08/83/70/398088370.db2.gz WDKYDMULARNCIS-XQRVVYSFSA-N 0 0 208.213 1.674 50 10 BDCARN COc1ccc(N(C)CCCO)cc1OC ZINC000049820097 411245759 /nfs/dbraw/zinc/24/57/59/411245759.db2.gz GPMKJUADLBWQLX-UHFFFAOYSA-N 0 0 225.288 1.522 50 10 BDCARN COc1ccc(CN2CCOCC2)c(O)c1 ZINC000019632979 175101615 /nfs/dbraw/zinc/10/16/15/175101615.db2.gz LKTFQWVSCXYFNL-UHFFFAOYSA-N 0 0 223.272 1.233 50 10 BDCARN COc1ccc(N2CCCN(C(C)=O)CC2)cc1 ZINC000055877582 175139476 /nfs/dbraw/zinc/13/94/76/175139476.db2.gz QULBSRUMDYDBDI-UHFFFAOYSA-N 0 0 248.326 1.754 50 10 BDCARN C[C@H]1CC(=O)NN=C1c1ccc(N)cc1 ZINC000005141769 177063072 /nfs/dbraw/zinc/06/30/72/177063072.db2.gz GDMRFHZLKNYRRO-ZETCQYMHSA-N 0 0 203.245 1.129 50 10 BDCARN O=[N+]([O-])c1c2no[n+]([O-])c2ccc1Cl ZINC000002831226 643564929 /nfs/dbraw/zinc/56/49/29/643564929.db2.gz VPSZPULKOUTSPF-UHFFFAOYSA-N 0 0 215.552 1.023 50 10 BDCARN COC(=O)c1sc2nc(C)ccc2c1N ZINC000000293320 342682402 /nfs/dbraw/zinc/68/24/02/342682402.db2.gz HMMFNSAWWIYSJL-UHFFFAOYSA-N 0 0 222.269 1.974 50 10 BDCARN NN1C(=O)/C(=C/c2ccsc2)SC1=S ZINC000001006708 342695935 /nfs/dbraw/zinc/69/59/35/342695935.db2.gz DTABQLVLGBDZMW-UTCJRWHESA-N 0 0 242.350 1.823 50 10 BDCARN Nc1nnc(Cc2ccc(N)cc2)s1 ZINC000010336170 342835724 /nfs/dbraw/zinc/83/57/24/342835724.db2.gz UFDJSZJXBDHJDF-UHFFFAOYSA-N 0 0 206.274 1.293 50 10 BDCARN CN(Cc1cnn(C)c1)c1ccc(N)cc1 ZINC000012394348 342850998 /nfs/dbraw/zinc/85/09/98/342850998.db2.gz WAMLJZGQJTUBMC-UHFFFAOYSA-N 0 0 216.288 1.639 50 10 BDCARN Cn1ccnc1CCc1ccc(N)cc1 ZINC000019735544 342955397 /nfs/dbraw/zinc/95/53/97/342955397.db2.gz NOPYXJUVZFSLBA-UHFFFAOYSA-N 0 0 201.273 1.788 50 10 BDCARN COc1cc(C=O)cc(C[NH+](C)C)c1[O-] ZINC000020218659 342977562 /nfs/dbraw/zinc/97/75/62/342977562.db2.gz VKEQLWUOIPAOPW-UHFFFAOYSA-N 0 0 209.245 1.275 50 10 BDCARN Nc1ccc(CC[NH+]2CCSCC2)cc1 ZINC000020257439 342979182 /nfs/dbraw/zinc/97/91/82/342979182.db2.gz QLEWSVVVLAMGRE-UHFFFAOYSA-N 0 0 222.357 1.860 50 10 BDCARN CC(=O)N1CCO[C@@H]1c1ccccc1O ZINC000000196879 344622059 /nfs/dbraw/zinc/62/20/59/344622059.db2.gz KCTPOBUKUWLIDW-LLVKDONJSA-N 0 0 207.229 1.270 50 10 BDCARN CC(=O)C(O)=CC(=O)c1ccc(C)cc1 ZINC000122639685 538115001 /nfs/dbraw/zinc/11/50/01/538115001.db2.gz CJZRJDDIOOBVKF-UHFFFAOYSA-N 0 0 204.225 1.726 50 10 BDCARN NC1=NC(=O)C(=Cc2ccc(F)cc2)S1 ZINC000012410103 181338060 /nfs/dbraw/zinc/33/80/60/181338060.db2.gz UBOJXIIHHKEVFB-YVMONPNESA-N 0 0 222.244 1.755 50 10 BDCARN CCCC[C@@H](C(N)=O)c1ccc(O)c(O)c1 ZINC000071773822 168935294 /nfs/dbraw/zinc/93/52/94/168935294.db2.gz WEUYFQUMQDIBJV-SECBINFHSA-N 0 0 223.272 1.857 50 10 BDCARN Oc1ccc(C2=CSC3=NCCN23)cc1O ZINC000000050613 183267606 /nfs/dbraw/zinc/26/76/06/183267606.db2.gz DFKSLAHGEOVWTN-UHFFFAOYSA-N 0 0 234.280 1.815 50 10 BDCARN Cc1cc(C)c(O)c(C[N@H+](C)CC(=O)[O-])c1 ZINC000000338847 383856693 /nfs/dbraw/zinc/85/66/93/383856693.db2.gz OQUMUWYQGYCOSP-UHFFFAOYSA-N 0 0 223.272 1.525 50 10 BDCARN COC(=O)C1(NCc2ccc3c(c2)CCO3)CC1 ZINC000083376892 384750230 /nfs/dbraw/zinc/75/02/30/384750230.db2.gz TVHUGNHSOUVVKU-UHFFFAOYSA-N 0 0 247.294 1.417 50 10 BDCARN CC/C(C)=C1/SC(N2CCOCC2)=NC1=O ZINC000012341610 385900722 /nfs/dbraw/zinc/90/07/22/385900722.db2.gz POUGMMNWNZCCKK-CMDGGOBGSA-N 0 0 240.328 1.632 50 10 BDCARN O=c1[nH][nH]cc1C=Nc1ccc(F)cc1F ZINC000003210196 388368076 /nfs/dbraw/zinc/36/80/76/388368076.db2.gz QUNUPXXPZCSPTD-GQCTYLIASA-N 0 0 223.182 1.376 50 10 BDCARN COc1ccc(C(=O)C(C)=O)c(OC)c1 ZINC000002846405 175053025 /nfs/dbraw/zinc/05/30/25/175053025.db2.gz SJAGDWCZSYVVLP-UHFFFAOYSA-N 0 0 208.213 1.476 50 10 BDCARN COc1ccc(N2CC[C@H](CO)C2)cc1 ZINC000011892962 175139093 /nfs/dbraw/zinc/13/90/93/175139093.db2.gz PFJUHUNKVLCGRR-JTQLQIEISA-N 0 0 207.273 1.514 50 10 BDCARN COc1cccc(CNCC(F)F)c1O ZINC000012395600 175263509 /nfs/dbraw/zinc/26/35/09/175263509.db2.gz ADKRHSYGOCAFPO-UHFFFAOYSA-N 0 0 217.215 1.756 50 10 BDCARN COc1ccccc1NC=C1C=NNC1=O ZINC000095921835 175335972 /nfs/dbraw/zinc/33/59/72/175335972.db2.gz QDOXCKCEQKEWGM-VURMDHGXSA-N 0 0 217.228 1.107 50 10 BDCARN CN(Cc1ccccc1O)C(=O)c1cnsn1 ZINC000048734891 487929939 /nfs/dbraw/zinc/92/99/39/487929939.db2.gz HUSGJZVIISCTOB-UHFFFAOYSA-N 0 0 249.295 1.516 50 10 BDCARN CN(c1ccccc1)N1C(=O)CSC1=S ZINC000001205408 342698169 /nfs/dbraw/zinc/69/81/69/342698169.db2.gz URUWJTDPALQJDA-UHFFFAOYSA-N 0 0 238.337 1.898 50 10 BDCARN Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O ZINC000003902902 342739330 /nfs/dbraw/zinc/73/93/30/342739330.db2.gz FBMQNRKSAWNXBT-UHFFFAOYSA-N 0 0 238.246 1.626 50 10 in-vivo BDCARN Nc1cc2c(cc1N)C(=O)c1ccccc1C2=O ZINC000004824633 342752656 /nfs/dbraw/zinc/75/26/56/342752656.db2.gz QLYNDPSMXHPWNH-UHFFFAOYSA-N 0 0 238.246 1.626 50 10 BDCARN Nc1ccc(-n2nncc2C(F)(F)F)cc1 ZINC000047844169 343566994 /nfs/dbraw/zinc/56/69/94/343566994.db2.gz MJKHUEPKVZUTOB-UHFFFAOYSA-N 0 0 228.177 1.868 50 10 BDCARN C=Cn1ccnc1C(=O)C(=O)c1nccn1C=C ZINC000075283674 356938752 /nfs/dbraw/zinc/93/87/52/356938752.db2.gz NUJPEMSDUMZVFA-UHFFFAOYSA-N 0 0 242.238 1.346 50 10 BDCARN NC(=O)c1cccc(Oc2ccc(N)cn2)c1 ZINC000019437478 181305737 /nfs/dbraw/zinc/30/57/37/181305737.db2.gz KUPPDXHQCBVXEL-UHFFFAOYSA-N 0 0 229.239 1.555 50 10 BDCARN NN1C(=O)/C(=C\c2ccsc2)SC1=S ZINC000001006707 181509301 /nfs/dbraw/zinc/50/93/01/181509301.db2.gz DTABQLVLGBDZMW-ZZXKWVIFSA-N 0 0 242.350 1.823 50 10 BDCARN O=C1OC(c2ccccc2)=NC1=C1CCCCN1 ZINC000098211041 182826728 /nfs/dbraw/zinc/82/67/28/182826728.db2.gz UMKAXLKUQPJSLU-QXMHVHEDSA-N 0 0 242.278 1.975 50 10 BDCARN Oc1ccccc1C1=NN[C@@](O)(C(F)(F)F)C1 ZINC000000187705 183301367 /nfs/dbraw/zinc/30/13/67/183301367.db2.gz XBIXRQKLDQLKKB-VIFPVBQESA-N 0 0 246.188 1.341 50 10 BDCARN Nc1ccc(CNc2ccc3nncn3n2)cc1 ZINC000066442666 383864232 /nfs/dbraw/zinc/86/42/32/383864232.db2.gz HWYUAWPLALFWOK-UHFFFAOYSA-N 0 0 240.270 1.319 50 10 BDCARN CC(=O)NC1=NC(=O)/C(=C\c2ccco2)S1 ZINC000071774303 384000373 /nfs/dbraw/zinc/00/03/73/384000373.db2.gz ZRQPYDLSAHNTML-VMPITWQZSA-N 0 0 236.252 1.386 50 10 BDCARN [N-]=[N+]=NCCOCCOCCN=[N+]=[N-] ZINC000015781858 384443071 /nfs/dbraw/zinc/44/30/71/384443071.db2.gz OHZGAFKSAANFAS-UHFFFAOYSA-N 0 0 200.202 1.640 50 10 in-vitro BDCARN Cc1noc(C)c1S(=O)(=O)[N-][N+]#N ZINC000034669759 385289120 /nfs/dbraw/zinc/28/91/20/385289120.db2.gz YVAWIJSJSPUJDH-UHFFFAOYSA-N 0 0 202.195 1.290 50 10 BDCARN COC(=O)C(=S)C(=S)C(F)(F)F ZINC000238730548 386528793 /nfs/dbraw/zinc/52/87/93/386528793.db2.gz WKRIAHUGMSJTMU-UHFFFAOYSA-N 0 0 216.205 1.462 50 10 BDCARN COCCOCCOc1ccc(N)cc1 ZINC000014630111 174359890 /nfs/dbraw/zinc/35/98/90/174359890.db2.gz IWXQVPLYQQTJTR-UHFFFAOYSA-N 0 0 211.261 1.311 50 10 BDCARN COc1ccc(Br)c(O)c1O ZINC000000395997 175051459 /nfs/dbraw/zinc/05/14/59/175051459.db2.gz FRPLUCSOQCYPPX-UHFFFAOYSA-N 0 0 219.034 1.869 50 10 BDCARN O=C1NC(=S)S/C1=C\c1ccco1 ZINC000001083116 342697227 /nfs/dbraw/zinc/69/72/27/342697227.db2.gz ISSUVJNRFWFRIV-XQRVVYSFSA-N 0 0 211.267 1.768 50 10 BDCARN Cc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)o1 ZINC000003666178 342736320 /nfs/dbraw/zinc/73/63/20/342736320.db2.gz QKJIWSYVUHMWAN-UHFFFAOYSA-N 0 0 248.238 1.022 50 10 BDCARN Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O ZINC000003881302 342738548 /nfs/dbraw/zinc/73/85/48/342738548.db2.gz LRMDXTVKVHKWEK-UHFFFAOYSA-N 0 0 238.246 1.626 50 10 BDCARN Cn1cccc1C=C1C(=O)NC(=S)N(C)C1=O ZINC000017180714 342922016 /nfs/dbraw/zinc/92/20/16/342922016.db2.gz LVRDAPHQBXCBSJ-VURMDHGXSA-N 0 0 249.295 1.122 50 10 BDCARN CON(C)Cc1cc2c(cc1O)OCO2 ZINC000026554722 343106974 /nfs/dbraw/zinc/10/69/74/343106974.db2.gz BBLRBXIVPBRKJX-UHFFFAOYSA-N 0 0 211.217 1.114 50 10 BDCARN CN(C)c1ccc(CNC(=O)[C@@H]2CCCO2)cc1 ZINC000028020573 343126543 /nfs/dbraw/zinc/12/65/43/343126543.db2.gz CQUFOEXVTDPUFL-ZDUSSCGKSA-N 0 0 248.326 1.548 50 10 BDCARN CN1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000004733971 344145857 /nfs/dbraw/zinc/14/58/57/344145857.db2.gz MUMFFWVQIVWRGH-VMPITWQZSA-N 0 0 236.321 1.913 50 10 BDCARN CC1=NNC(=O)C1=CNCc1cccs1 ZINC000095921747 187801452 /nfs/dbraw/zinc/80/14/52/187801452.db2.gz HUZMMNZVRKUOEB-RMKNXTFCSA-N 0 0 221.285 1.227 50 10 BDCARN CN(C)C(=O)NCCc1ccc(N)cc1 ZINC000085955991 323941301 /nfs/dbraw/zinc/94/13/01/323941301.db2.gz DBCWUUBXEABVRB-UHFFFAOYSA-N 0 0 207.277 1.083 50 10 BDCARN Oc1cccc(Cl)c1CN1CCOCC1 ZINC000154515552 183293031 /nfs/dbraw/zinc/29/30/31/183293031.db2.gz UVEJNGCSTPQXEQ-UHFFFAOYSA-N 0 0 227.691 1.878 50 10 BDCARN CC(=O)N(Cc1ccc(N)cc1)C1CC1 ZINC000035365857 383855394 /nfs/dbraw/zinc/85/53/94/383855394.db2.gz IEPOBFDKNOZEHK-UHFFFAOYSA-N 0 0 204.273 1.780 50 10 BDCARN CC(C)COC(=O)c1cc(O)c(O)c(O)c1 ZINC000001729187 383930742 /nfs/dbraw/zinc/93/07/42/383930742.db2.gz UCLHVCFKZSLALE-UHFFFAOYSA-N 0 0 226.228 1.616 50 10 biogenic,in-vitro BDCARN COC(=O)C1=C(C)NC(=O)/C1=C\c1cccs1 ZINC000100217791 383935862 /nfs/dbraw/zinc/93/58/62/383935862.db2.gz FFJAASKBPYGJIM-TWGQIWQCSA-N 0 0 249.291 1.708 50 10 BDCARN Cc1ccc(C(=O)NCCCF)c(O)c1O ZINC000097060311 384634473 /nfs/dbraw/zinc/63/44/73/384634473.db2.gz DPFMTUDTAMXWHF-UHFFFAOYSA-N 0 0 227.235 1.496 50 10 BDCARN CC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000010113466 385190322 /nfs/dbraw/zinc/19/03/22/385190322.db2.gz LQFWTBMZTYUMSN-UHFFFAOYSA-N 0 0 218.300 1.923 50 10 BDCARN COC(=O)c1ccc([O-])c(C[NH2+]C2CC2)c1 ZINC000096530243 388683986 /nfs/dbraw/zinc/68/39/86/388683986.db2.gz UDONTDXWTXBBCK-UHFFFAOYSA-N 0 0 221.256 1.431 50 10 BDCARN CCOC(=O)c1ccn(-c2ccc(N)cc2)n1 ZINC000035452564 170299837 /nfs/dbraw/zinc/29/98/37/170299837.db2.gz CQLZIUSOZQXZOK-UHFFFAOYSA-N 0 0 231.255 1.631 50 10 BDCARN COCC1=NNC(=O)C1=CNc1ccccc1 ZINC000095921748 174117458 /nfs/dbraw/zinc/11/74/58/174117458.db2.gz HVCVDQRIFONSDB-JXMROGBWSA-N 0 0 231.255 1.115 50 10 BDCARN CSC1=NN[C@H](c2ccc(N(C)C)cc2)N1 ZINC000004306897 175456061 /nfs/dbraw/zinc/45/60/61/175456061.db2.gz IZXCISMKQWZOAM-SNVBAGLBSA-N 0 0 236.344 1.578 50 10 BDCARN COc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000040545122 536705764 /nfs/dbraw/zinc/70/57/64/536705764.db2.gz UJTLJYUBCUVDIX-UHFFFAOYSA-N 0 0 238.243 1.440 50 10 BDCARN O=C1CSC(=S)N1Cc1cccnc1 ZINC000001149129 342697728 /nfs/dbraw/zinc/69/77/28/342697728.db2.gz HVOPSRSIFJPCRF-UHFFFAOYSA-N 0 0 224.310 1.442 50 10 BDCARN O=C1N=CNC(=O)C1=NNc1ccccc1 ZINC000018193260 342933953 /nfs/dbraw/zinc/93/39/53/342933953.db2.gz IAEMONUXDVJCEA-BUHFOSPRSA-N 0 0 216.200 1.891 50 10 BDCARN Cc1nc(COc2ccc(N)cc2)no1 ZINC000038055847 343368567 /nfs/dbraw/zinc/36/85/67/343368567.db2.gz LZGIJXXENDDPHB-UHFFFAOYSA-N 0 0 205.217 1.539 50 10 BDCARN Cc1c(C=C2SC(=S)NC2=O)cnn1C ZINC000002573448 346219541 /nfs/dbraw/zinc/21/95/41/346219541.db2.gz BIBQUTKJONFZJP-CLTKARDFSA-N 0 0 239.325 1.629 50 10 BDCARN NC1=NC(=O)C(=Cc2cccc(O)c2)S1 ZINC000002458515 181337582 /nfs/dbraw/zinc/33/75/82/181337582.db2.gz MPYQWLFVOUTVNJ-YVMONPNESA-N 0 0 220.253 1.321 50 10 BDCARN CCOC(=O)CN(C)c1ccc2c(c1)OCO2 ZINC000089983714 170216169 /nfs/dbraw/zinc/21/61/69/170216169.db2.gz MHAYFDWJFQJXOK-UHFFFAOYSA-N 0 0 237.255 1.415 50 10 BDCARN O=C1c2ccccc2C(=O)c2cnccc21 ZINC000000120276 182845677 /nfs/dbraw/zinc/84/56/77/182845677.db2.gz ZLLVUAAESHIVAZ-UHFFFAOYSA-N 0 0 209.204 1.857 50 10 biogenic,in-vitro BDCARN Oc1ccc(Cl)cc1CN1CCOCC1 ZINC000031614458 183273979 /nfs/dbraw/zinc/27/39/79/183273979.db2.gz OWHKKIREZBPVEK-UHFFFAOYSA-N 0 0 227.691 1.878 50 10 BDCARN CC(C)=C[C@H]([NH2+]Cc1ccccc1O)C(=O)[O-] ZINC000000080988 383823552 /nfs/dbraw/zinc/82/35/52/383823552.db2.gz KUSSSTDGWHNLGI-NSHDSACASA-N 0 0 235.283 1.901 50 10 BDCARN CC1=NNC(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000004774027 384980231 /nfs/dbraw/zinc/98/02/31/384980231.db2.gz BAWRRKUXAHTGRS-WQLSENKSSA-N 0 0 229.283 1.642 50 10 BDCARN CC1=NNC(=O)C1=CNCc1ccc(C)cc1 ZINC000100151379 387234811 /nfs/dbraw/zinc/23/48/11/387234811.db2.gz FOZDBLTUJKOIMX-XYOKQWHBSA-N 0 0 229.283 1.474 50 10 BDCARN CCc1ccc(N2NC(=O)C(C)(C)C2=O)cc1 ZINC000013362485 388131494 /nfs/dbraw/zinc/13/14/94/388131494.db2.gz SEQLBVKLGBYWCR-UHFFFAOYSA-N 0 0 232.283 1.653 50 10 BDCARN CC(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000013670846 132322354 /nfs/dbraw/zinc/32/23/54/132322354.db2.gz VIFUDJSRTASBRV-UHFFFAOYSA-N 0 0 234.299 1.159 50 10 BDCARN CN(C)C(=O)CCOc1ccc(N)cc1 ZINC000037897526 172361898 /nfs/dbraw/zinc/36/18/98/172361898.db2.gz WKWFUDUYKKBNMS-UHFFFAOYSA-N 0 0 208.261 1.126 50 10 BDCARN COCC1=NNC(=O)C1=CNc1ccccc1 ZINC000015988070 174116423 /nfs/dbraw/zinc/11/64/23/174116423.db2.gz HVCVDQRIFONSDB-YFHOEESVSA-N 0 0 231.255 1.115 50 10 BDCARN COc1ccc(N2CCS[C@H]2C(N)=O)cc1 ZINC000000053521 175139552 /nfs/dbraw/zinc/13/95/52/175139552.db2.gz NZGYHKXDABSGEJ-NSHDSACASA-N 0 0 238.312 1.060 50 10 BDCARN COc1ccnc(N(C)Cc2ccccc2O)n1 ZINC000089635356 175361127 /nfs/dbraw/zinc/36/11/27/175361127.db2.gz VJUJGVQALGIQHK-UHFFFAOYSA-N 0 0 245.282 1.827 50 10 BDCARN CNC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009875554 536318826 /nfs/dbraw/zinc/31/88/26/536318826.db2.gz VGEITGDKYUEJOP-UHFFFAOYSA-N 0 0 249.314 1.157 50 10 BDCARN CN(C)C1(C)C(=O)c2ccccc2C1=O ZINC000022064690 643423001 /nfs/dbraw/zinc/42/30/01/643423001.db2.gz WUPFZRMVIGFOCV-UHFFFAOYSA-N 0 0 203.241 1.386 50 10 BDCARN CC(C)C[C@@H]([NH2+]Cc1ccccc1O)C(=O)[O-] ZINC000000081018 342673264 /nfs/dbraw/zinc/67/32/64/342673264.db2.gz CKOZCUWWRVLXLB-LLVKDONJSA-N 0 0 237.299 1.981 50 10 BDCARN COC(=O)c1sc2ncccc2c1N ZINC000000149174 342677116 /nfs/dbraw/zinc/67/71/16/342677116.db2.gz STCNNBXPNILVDE-UHFFFAOYSA-N 0 0 208.242 1.665 50 10 BDCARN CC(C)(C)C1CCC2(CC1)NNC(=S)NN2 ZINC000000303045 342682760 /nfs/dbraw/zinc/68/27/60/342682760.db2.gz VOONHXSNUIDTGL-UHFFFAOYSA-N 0 0 242.392 1.406 50 10 BDCARN Nc1cc(N)c2c(c1)C(=O)c1ccccc1C2=O ZINC000003880344 342738697 /nfs/dbraw/zinc/73/86/97/342738697.db2.gz LYUNBZKEXRUZAO-UHFFFAOYSA-N 0 0 238.246 1.626 50 10 BDCARN CN(C)c1ccc(CNc2nc[nH]n2)cc1 ZINC000013571478 342867909 /nfs/dbraw/zinc/86/79/09/342867909.db2.gz IPNRVOXKBNGNNE-UHFFFAOYSA-N 0 0 217.276 1.483 50 10 BDCARN Nc1ccc(CN2C(=O)CSC2=O)cc1 ZINC000019260478 342944434 /nfs/dbraw/zinc/94/44/34/342944434.db2.gz APBKQOXUQZQDBA-UHFFFAOYSA-N 0 0 222.269 1.464 50 10 BDCARN Cn1cccc1C1=NNC(=NC2CC2)SC1 ZINC000023622468 180724392 /nfs/dbraw/zinc/72/43/92/180724392.db2.gz XVEJMCBGQGXWOH-UHFFFAOYSA-N 0 0 234.328 1.584 50 10 BDCARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccco1 ZINC000000112496 368053316 /nfs/dbraw/zinc/05/33/16/368053316.db2.gz OKNCHAGRSWNMBF-YFHOEESVSA-N 0 0 247.250 1.582 50 10 BDCARN O=C1c2ccccc2C(=O)c2cc(CO)ccc21 ZINC000003861620 384031012 /nfs/dbraw/zinc/03/10/12/384031012.db2.gz JYKHAJGLEVKEAA-UHFFFAOYSA-N 0 0 238.242 1.954 50 10 biogenic,in-vitro BDCARN Nc1ccc(Oc2cc[nH]c(=O)c2)cc1 ZINC000091301762 384114212 /nfs/dbraw/zinc/11/42/12/384114212.db2.gz DWRNYMHYGWVLRE-UHFFFAOYSA-N 0 0 202.213 1.749 50 10 BDCARN CNc1nc2c(s1)C(=O)c1ccccc1C2=O ZINC000072194230 384197670 /nfs/dbraw/zinc/19/76/70/384197670.db2.gz DDPGKZSOCTUHOO-UHFFFAOYSA-N 0 0 244.275 1.960 50 10 BDCARN CC(C)(F)C(=O)NCc1ccc(O)c(O)c1 ZINC000182533403 385866142 /nfs/dbraw/zinc/86/61/42/385866142.db2.gz PHZHDCBALLPRPP-UHFFFAOYSA-N 0 0 227.235 1.462 50 10 BDCARN COc1cc(N)c(N2CCOCC2)cc1OC ZINC000012856714 132321762 /nfs/dbraw/zinc/32/17/62/132321762.db2.gz GCYFJTWWVVFBJJ-UHFFFAOYSA-N 0 0 238.287 1.123 50 10 BDCARN CC(C)S(=O)(=O)Cc1ccc(N)cc1 ZINC000037687091 167317638 /nfs/dbraw/zinc/31/76/38/167317638.db2.gz DDGGXSJRHALAOX-UHFFFAOYSA-N 0 0 213.302 1.592 50 10 BDCARN CC(C)(C)NC(=O)Cc1ccc(N)cc1 ZINC000012481040 166618270 /nfs/dbraw/zinc/61/82/70/166618270.db2.gz SXIHUFHYSBSZDS-UHFFFAOYSA-N 0 0 206.289 1.726 50 10 BDCARN CC1=NN(c2ccc(F)cc2)C(=O)C1C=O ZINC000100149367 168134374 /nfs/dbraw/zinc/13/43/74/168134374.db2.gz QDTHIRQDQHTARK-POHAHGRESA-N 0 0 220.203 1.990 50 10 BDCARN CNC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000065591250 173210974 /nfs/dbraw/zinc/21/09/74/173210974.db2.gz WVPRPUSHXMSAQV-RMKNXTFCSA-N 0 0 204.273 1.512 50 10 BDCARN