smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(NC(=O)COc2ccccc2/C=N\O)c1C ZINC000409267116 230413338 /nfs/dbraw/zinc/41/33/38/230413338.db2.gz SLKNHYUDKBBYRM-ZDLGFXPLSA-N 0 1 298.342 3.129 40 30 CGEBMN CN(Cc1ccc(/C(Cl)=N/O)cc1)C(=O)OC(C)(C)C ZINC000222507648 346299331 /nfs/dbraw/zinc/29/93/31/346299331.db2.gz UUMDVWHEIMROHJ-VBKFSLOCSA-N 0 1 298.770 3.428 40 30 CGEBMN CCOc1ccc(C(=O)CC=Nc2ccccn2)cc1 ZINC000004957213 368560383 /nfs/dbraw/zinc/56/03/83/368560383.db2.gz RIFHYLOVDNMESH-BENRWUELSA-N 0 1 268.316 3.289 40 30 CGEBMN Oc1ccc2ccccc2c1CN=Nc1ccccn1 ZINC000004421372 368546255 /nfs/dbraw/zinc/54/62/55/368546255.db2.gz SJAJMGQSQCLFSP-WOJGMQOQSA-N 0 1 263.300 3.386 40 30 CGEBMN CCCCCCCCCCCCc1c(O)[nH]c(=O)[nH]c1=O ZINC000104101527 370337399 /nfs/dbraw/zinc/33/73/99/370337399.db2.gz ICHHDUSDQACNKS-UHFFFAOYSA-N 0 1 296.411 3.280 40 30 CGEBMN CC(=NNc1nc2ccccc2[nH]1)c1ccccc1O ZINC000005070703 170063881 /nfs/dbraw/zinc/06/38/81/170063881.db2.gz KQCBWGOEINFAPB-ZDLGFXPLSA-N 0 1 266.304 3.105 40 30 CGEBMN Oc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccccc1 ZINC000019808758 368768017 /nfs/dbraw/zinc/76/80/17/368768017.db2.gz UUJUTEUHFBPDJR-YBEGLDIGSA-N 0 1 296.355 3.195 40 30 CGEBMN N#CC(c1nc2ccccc2s1)c1ccnc(Cl)n1 ZINC000001861464 368440762 /nfs/dbraw/zinc/44/07/62/368440762.db2.gz QVMKLKBODZHJDK-QMMMGPOBSA-N 0 1 286.747 3.395 40 30 CGEBMN CN(C)c1ccc(/C=N/OCc2ccccc2C#N)cc1 ZINC000015553190 344884460 /nfs/dbraw/zinc/88/44/60/344884460.db2.gz INYQPJWWLXGWBU-XDHOZWIPSA-N 0 1 279.343 3.175 40 30 CGEBMN CC(=NN=c1[nH]c2ccccc2n1C)c1ccc(O)cc1 ZINC000052412242 345102979 /nfs/dbraw/zinc/10/29/79/345102979.db2.gz FXNIVUFLVXKFGH-WQRHYEAKSA-N 0 1 280.331 3.115 40 30 CGEBMN Cc1cc(C)c2c(n[nH]c2NCc2ccc(C#N)cc2)n1 ZINC000013565854 368657996 /nfs/dbraw/zinc/65/79/96/368657996.db2.gz DXPPEOHYWUGALN-UHFFFAOYSA-N 0 1 277.331 3.059 40 30 CGEBMN O=C(C=CNc1ccc(F)cc1)c1ccccc1O ZINC000101635277 370293042 /nfs/dbraw/zinc/29/30/42/370293042.db2.gz CPFTVFUNKMLFSW-MDZDMXLPSA-N 0 1 257.264 3.340 40 30 CGEBMN CCOc1ccc(O)c(/C(Cc2ccccc2)=N/O)c1 ZINC000005464629 170101726 /nfs/dbraw/zinc/10/17/26/170101726.db2.gz RPYWABKYNRJWDW-BMRADRMJSA-N 0 1 271.316 3.212 40 30 CGEBMN Cn1ccnc1CN=Nc1cc(Cl)ccc1Cl ZINC000005907228 170153905 /nfs/dbraw/zinc/15/39/05/170153905.db2.gz IDLHJMGCOMEMNC-VIZOYTHASA-N 0 1 269.135 3.173 40 30 CGEBMN CCCc1n[nH]c2c1C(=NO)C[C@H](c1ccccc1)C2 ZINC000013777005 276054425 /nfs/dbraw/zinc/05/44/25/276054425.db2.gz JMTJKBDDZABGFJ-RILUTCLRSA-N 0 1 269.348 3.271 40 30 CGEBMN CC(C)(C)c1cc(C#N)cc(Br)c1O ZINC000001737592 277263909 /nfs/dbraw/zinc/26/39/09/277263909.db2.gz VNGBEYAOVIWICC-UHFFFAOYSA-N 0 1 254.127 3.324 40 30 CGEBMN O/N=C\c1cc(Br)cc(C(F)(F)F)c1 ZINC000016159497 295390536 /nfs/dbraw/zinc/39/05/36/295390536.db2.gz IHTCFZSIRFGSFD-PQMHYQBVSA-N 0 1 268.032 3.276 40 30 CGEBMN N#CCC(=O)c1c(Cl)ccc(Br)c1F ZINC000098210942 370269179 /nfs/dbraw/zinc/26/91/79/370269179.db2.gz RLMGILFQCXKDSA-UHFFFAOYSA-N 0 1 276.492 3.338 40 30 CGEBMN COc1cccc(/C=C\C(=O)c2ccccc2O)c1O ZINC000004934329 170042321 /nfs/dbraw/zinc/04/23/21/170042321.db2.gz GBAMFFILOSWMOO-KTKRTIGZSA-N 0 1 270.284 3.003 40 30 CGEBMN O=C1C[C@@H](c2ccccc2)CC2=N[C@@H]3CCCC[C@@H]3NC=C12 ZINC000005342917 280269491 /nfs/dbraw/zinc/26/94/91/280269491.db2.gz QHHVMULABNCBPL-BHYGNILZSA-N 0 1 294.398 3.372 40 30 CGEBMN CC(=NN=c1[nH]c2ccccc2n1C)c1ccccc1 ZINC000052412225 345102911 /nfs/dbraw/zinc/10/29/11/345102911.db2.gz URBWUGZJRHDNCY-PDGQHHTCSA-N 0 1 264.332 3.409 40 30 CGEBMN Cc1ccccc1C=[NH+][N-]c1nc2ccccc2n1C ZINC000007343457 344867704 /nfs/dbraw/zinc/86/77/04/344867704.db2.gz LVVPBKVXQGYUDK-GZTJUZNOSA-N 0 1 264.332 3.328 40 30 CGEBMN COc1cc(O)c(C(=O)/C=C\c2ccccc2)c(OC)c1 ZINC000013154309 368644783 /nfs/dbraw/zinc/64/47/83/368644783.db2.gz QKQLSQLKXBHUSO-HJWRWDBZSA-N 0 1 284.311 3.306 40 30 biogenic,in-vitro CGEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(F)cc2)c1O ZINC000005357168 170089350 /nfs/dbraw/zinc/08/93/50/170089350.db2.gz QTIWXFBFDDEJIH-LZYBPNLTSA-N 0 1 290.250 3.199 40 30 CGEBMN N#C[C@@H](C(=O)C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000001616797 368423224 /nfs/dbraw/zinc/42/32/24/368423224.db2.gz FYHOXDPIXUCNSV-CQSZACIVSA-N 0 1 298.729 3.155 40 30 CGEBMN N#CC(C(=O)C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000001616797 368423228 /nfs/dbraw/zinc/42/32/28/368423228.db2.gz FYHOXDPIXUCNSV-CQSZACIVSA-N 0 1 298.729 3.155 40 30 CGEBMN CCOC(=O)c1ccc(NC(C)=NC(C)(C)C)cc1 ZINC000017124664 368726934 /nfs/dbraw/zinc/72/69/34/368726934.db2.gz UOMYLKHWYXGJKX-UHFFFAOYSA-N 0 1 262.353 3.301 40 30 CGEBMN O=C1c2ccccc2C(O)=CC1=Cc1ccccc1O ZINC000104159176 370338851 /nfs/dbraw/zinc/33/88/51/370338851.db2.gz OYYQJPZNJXJPFX-XFXZXTDPSA-N 0 1 264.280 3.245 40 30 CGEBMN O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1cc(Cl)ccc1-2 ZINC000104081827 285142037 /nfs/dbraw/zinc/14/20/37/285142037.db2.gz GTVIOMFPUBELIT-SQFISAMPSA-N 0 1 274.663 3.455 40 30 CGEBMN CC(N=Nc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000034865447 171889062 /nfs/dbraw/zinc/88/90/62/171889062.db2.gz SEPOCCIMMIKSQQ-PTNGSMBKSA-N 0 1 255.277 3.431 40 30 CGEBMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(O)cc1 ZINC000051074670 518455172 /nfs/dbraw/zinc/45/51/72/518455172.db2.gz WPLQKBTZHGSZFF-ZDLGFXPLSA-N 0 1 266.304 3.105 40 30 CGEBMN N#C[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1 ZINC000026895106 368865085 /nfs/dbraw/zinc/86/50/85/368865085.db2.gz LHKVKWYSDARUCV-QZTJIDSGSA-N 0 1 262.356 3.426 40 30 CGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1[C@@H]1CC=CCC1 ZINC000215892771 376152325 /nfs/dbraw/zinc/15/23/25/376152325.db2.gz IZICIDBAFGBQMG-JMSVASOKSA-N 0 1 292.342 3.026 40 30 CGEBMN C=CCNC(=O)c1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 ZINC000225260118 376299932 /nfs/dbraw/zinc/29/99/32/376299932.db2.gz MFDBECVTJHRRRG-UHFFFAOYSA-N 0 1 291.354 3.454 40 30 CGEBMN O[C@](C#CCN1CCCC1)(c1ccccc1)C1CCCC1 ZINC000000198388 169571492 /nfs/dbraw/zinc/57/14/92/169571492.db2.gz AVWNFUAIXNOOSJ-LJQANCHMSA-N 0 1 283.415 3.164 40 30 CGEBMN Cc1cc(NN=Cc2ccccn2)nc2ccccc12 ZINC000005392962 391922278 /nfs/dbraw/zinc/92/22/78/391922278.db2.gz IGPVPTZWRCVXDL-WOJGMQOQSA-N 0 1 262.316 3.384 40 30 CGEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OC(C)C)cc1 ZINC000041223823 344967731 /nfs/dbraw/zinc/96/77/31/344967731.db2.gz SQOBHDDGSYWEOA-OQLLNIDSSA-N 0 1 290.392 3.172 40 30 CGEBMN C#CCOc1cccc(CN=Nc2nc3ccccc3[nH]2)c1 ZINC000014134296 391930870 /nfs/dbraw/zinc/93/08/70/391930870.db2.gz YEHUMQVHPQVFJT-LDADJPATSA-N 0 1 290.326 3.021 40 30 CGEBMN CC(=NNc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000005070749 170063981 /nfs/dbraw/zinc/06/39/81/170063981.db2.gz XABWWSSKDGCSHG-VCHYOVAHSA-N 0 1 295.302 3.307 40 30 CGEBMN CCOc1ccc(C=NNc2ccccn2)cc1OCC ZINC000005422667 170097593 /nfs/dbraw/zinc/09/75/93/170097593.db2.gz VTTKMWITWNSERO-LDADJPATSA-N 0 1 285.347 3.325 40 30 CGEBMN CCOc1ccccc1C=NN=c1[nH]c2ccccc2n1C ZINC000052412188 345102933 /nfs/dbraw/zinc/10/29/33/345102933.db2.gz OJZVUBMQEPGVDH-LDADJPATSA-N 0 1 294.358 3.418 40 30 CGEBMN CCOc1ccccc1CN=Nc1nc2ccccc2n1C ZINC000052412188 345102938 /nfs/dbraw/zinc/10/29/38/345102938.db2.gz OJZVUBMQEPGVDH-LDADJPATSA-N 0 1 294.358 3.418 40 30 CGEBMN CCc1n[nH]c(=S)n1N=Cc1cc(Cl)ccc1OC ZINC000054868414 345140577 /nfs/dbraw/zinc/14/05/77/345140577.db2.gz ZQAKFYOZWLUFSR-VGOFMYFVSA-N 0 1 296.783 3.047 40 30 CGEBMN O[C@@](C#CCN1CCCC1)(c1ccccc1)C1CCCC1 ZINC000000198383 368313838 /nfs/dbraw/zinc/31/38/38/368313838.db2.gz AVWNFUAIXNOOSJ-IBGZPJMESA-N 0 1 283.415 3.164 40 30 CGEBMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccc1 ZINC000001241184 368404917 /nfs/dbraw/zinc/40/49/17/368404917.db2.gz DFCISOWMWAKUDC-WJDWOHSUSA-N 0 1 280.356 3.490 40 30 CGEBMN O/N=C(\Cc1ccccc1)c1cc(Cl)ccc1O ZINC000016477854 368713369 /nfs/dbraw/zinc/71/33/69/368713369.db2.gz SRCSSTDYVRQIBQ-DTQAZKPQSA-N 0 1 261.708 3.467 40 30 CGEBMN Oc1ccccc1C=NNc1nc2ccccc2s1 ZINC000016672850 368719809 /nfs/dbraw/zinc/71/98/09/368719809.db2.gz MKWMJLJVBCWMHC-DHDCSXOGSA-N 0 1 269.329 3.448 40 30 CGEBMN COc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1 ZINC000017014182 368725887 /nfs/dbraw/zinc/72/58/87/368725887.db2.gz SILQXAXNJHVTEY-RMKNXTFCSA-N 0 1 270.284 3.003 40 30 CGEBMN Brc1cccc(C=NNc2ccccn2)c1 ZINC000033395437 368963419 /nfs/dbraw/zinc/96/34/19/368963419.db2.gz FCVZTOJSYXVMTK-DHDCSXOGSA-N 0 1 276.137 3.290 40 30 CGEBMN O/N=C1/[C@H](N2CCC[C@H]3CCCC[C@H]32)[C@@H]2CC[C@H]1C2 ZINC000035193916 369001140 /nfs/dbraw/zinc/00/11/40/369001140.db2.gz DUVHOKXICRQEBV-QOKMNYIVSA-N 0 1 262.397 3.270 40 30 CGEBMN C=C1OC(=Cc2ccc(Cl)cc2)C(=O)C1C(C)=O ZINC000104233354 370341633 /nfs/dbraw/zinc/34/16/33/370341633.db2.gz NIVFQXXZWHQDBJ-KPKJPENVSA-N 0 1 262.692 3.143 40 30 CGEBMN Cc1ccc(NC(=O)COc2ccccc2/C=N\O)cc1C ZINC000409253364 380028180 /nfs/dbraw/zinc/02/81/80/380028180.db2.gz BOGGSEZKDZTGJL-ZDLGFXPLSA-N 0 1 298.342 3.129 40 30 CGEBMN COc1cc(/C=C/C(=O)c2ccccc2)cc([N+](=O)[O-])c1O ZINC000035738517 172391853 /nfs/dbraw/zinc/39/18/53/172391853.db2.gz KPMINPOGCINJET-BQYQJAHWSA-N 0 1 299.282 3.205 40 30 CGEBMN C=CCN1CCN(Cc2ccc(C)s2)Cc2cccnc21 ZINC000096060951 370203271 /nfs/dbraw/zinc/20/32/71/370203271.db2.gz KFJKTKJZDJWXBA-UHFFFAOYSA-N 0 1 299.443 3.460 40 30 CGEBMN C=C1OC(=Cc2cccc(Cl)c2)C(=O)C1C(C)=O ZINC000104233349 370341742 /nfs/dbraw/zinc/34/17/42/370341742.db2.gz MYVVEQIXMNAIQR-GHXNOFRVSA-N 0 1 262.692 3.143 40 30 CGEBMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccccc1 ZINC000005070666 170064089 /nfs/dbraw/zinc/06/40/89/170064089.db2.gz ZFLRKIYBKAPAAQ-WOJGMQOQSA-N 0 1 250.305 3.399 40 30 CGEBMN COc1ccc2nc(NN=Cc3ccccn3)cc(C)c2c1 ZINC000017127147 368727549 /nfs/dbraw/zinc/72/75/49/368727549.db2.gz AZPCZZYLNDDQND-ODLFYWEKSA-N 0 1 292.342 3.393 40 30 CGEBMN Cc1ccc(O)c(C=NNc2nc3ccccc3[nH]2)c1 ZINC000014134295 368675853 /nfs/dbraw/zinc/67/58/53/368675853.db2.gz VSKFCTDIAHHZIC-CXUHLZMHSA-N 0 1 266.304 3.023 40 30 CGEBMN Oc1ccc(C=NNc2nc3ccccc3s2)c(O)c1 ZINC000017302721 368731192 /nfs/dbraw/zinc/73/11/92/368731192.db2.gz LOJVMPWEUHXTBY-NVNXTCNLSA-N 0 1 285.328 3.154 40 30 CGEBMN CN(C)c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000014359939 344882448 /nfs/dbraw/zinc/88/24/48/344882448.db2.gz LYSTXQOIFGVAFH-GZTJUZNOSA-N 0 1 299.330 3.212 40 30 CGEBMN C=C1OC(=Cc2ccc(Cl)cc2)C(=O)C1C(C)=O ZINC000001584763 368420799 /nfs/dbraw/zinc/42/07/99/368420799.db2.gz NIVFQXXZWHQDBJ-GHXNOFRVSA-N 0 1 262.692 3.143 40 30 CGEBMN N#C[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1 ZINC000033689894 368967488 /nfs/dbraw/zinc/96/74/88/368967488.db2.gz LHKVKWYSDARUCV-ROUUACIJSA-N 0 1 262.356 3.426 40 30 CGEBMN O=C1c2cc(Cl)cc(O)c2C(=O)C(Cl)=C1Cl ZINC000003123700 285014703 /nfs/dbraw/zinc/01/47/03/285014703.db2.gz ZPTOYDMQEDQTSS-UHFFFAOYSA-N 0 1 277.490 3.114 40 30 CGEBMN O=[N+]([O-])c1ccc2c(c1)/C(=N/O)c1cc(Cl)ccc1-2 ZINC000022241184 285142128 /nfs/dbraw/zinc/14/21/28/285142128.db2.gz GTVIOMFPUBELIT-FYWRMAATSA-N 0 1 274.663 3.455 40 30 CGEBMN COc1ccc(O)c(C=Nc2ccc3nc(C)[nH]c3c2)c1 ZINC000005940857 170158753 /nfs/dbraw/zinc/15/87/53/170158753.db2.gz OHRBAQCBQIYGPV-RQZCQDPDSA-N 0 1 281.315 3.336 40 30 CGEBMN CCCCc1ccc(/N=C2/NC(=O)C(C)S2)cc1 ZINC000006869035 170251458 /nfs/dbraw/zinc/25/14/58/170251458.db2.gz YUHQSIAORQRCFD-SNVBAGLBSA-N 0 1 262.378 3.268 40 30 CGEBMN Cc1cccc(NC=C2C(=O)Oc3ccccc3C2=O)c1C ZINC000100848996 281223451 /nfs/dbraw/zinc/22/34/51/281223451.db2.gz RTDPNTBEEKIVRC-UVTDQMKNSA-N 0 1 293.322 3.401 40 30 CGEBMN C/C(=N/c1ccc(Cl)cc1N)c1c(O)cc(C)oc1=O ZINC000017141813 368728345 /nfs/dbraw/zinc/72/83/45/368728345.db2.gz IXSQQLXHDWOVBS-IUXPMGMMSA-N 0 1 292.722 3.030 40 30 CGEBMN CCCc1n[nH]c2c1C(=NO)C[C@@H](c1ccccc1)C2 ZINC000018182911 368741628 /nfs/dbraw/zinc/74/16/28/368741628.db2.gz JMTJKBDDZABGFJ-IBPDABBASA-N 0 1 269.348 3.271 40 30 CGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1[C@@H]1CC=CCC1 ZINC000020638094 368808922 /nfs/dbraw/zinc/80/89/22/368808922.db2.gz IZICIDBAFGBQMG-TYNCELHUSA-N 0 1 292.342 3.026 40 30 CGEBMN CN(C)c1ccc(C=NN=c2ccc3ccccc3[nH]2)o1 ZINC000408992541 380024872 /nfs/dbraw/zinc/02/48/72/380024872.db2.gz AKZCOKXQMGDEOD-GZTJUZNOSA-N 0 1 280.331 3.340 40 30 CGEBMN COc1ccc(O)c(C=Nc2ccc3nc[nH]c3c2)c1 ZINC000005940323 170158939 /nfs/dbraw/zinc/15/89/39/170158939.db2.gz LWCHXCBGPFLMRZ-LZYBPNLTSA-N 0 1 267.288 3.028 40 30 CGEBMN C=CCn1c2ccccc2nc1CN1CCCCC1 ZINC000007343620 170278052 /nfs/dbraw/zinc/27/80/52/170278052.db2.gz XOVMKQNNBRRJHT-UHFFFAOYSA-N 0 1 255.365 3.208 40 30 CGEBMN CCC(=O)C=C1Nc2ccccc2NC1=CC(=O)CC ZINC000008573183 170341501 /nfs/dbraw/zinc/34/15/01/170341501.db2.gz NNBBOPFDPXYIGU-VULZFCBJSA-N 0 1 270.332 3.250 40 30 CGEBMN CCOc1ccc(C=NNc2ccccn2)cc1OCC ZINC000031667567 368916230 /nfs/dbraw/zinc/91/62/30/368916230.db2.gz VTTKMWITWNSERO-PDGQHHTCSA-N 0 1 285.347 3.325 40 30 CGEBMN C=CCn1nc(C)c(CNCc2cc(C)oc2C)c1C ZINC000085395735 397641273 /nfs/dbraw/zinc/64/12/73/397641273.db2.gz NIBPTKAGZGSXBB-UHFFFAOYSA-N 0 1 273.380 3.186 40 30 CGEBMN CCOc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000005316797 170085299 /nfs/dbraw/zinc/08/52/99/170085299.db2.gz QJKMGEHCTWBOMV-GZTJUZNOSA-N 0 1 280.331 3.408 40 30 CGEBMN COc1cccc(O)c1C(=O)/C=C\c1ccccc1 ZINC000101509353 230392821 /nfs/dbraw/zinc/39/28/21/230392821.db2.gz ZGXVPIGRFJUIEA-KHPPLWFESA-N 0 1 254.285 3.297 40 30 CGEBMN COc1ccc(CN=Nc2nc3ccccc3n2C)cc1 ZINC000007343319 344867982 /nfs/dbraw/zinc/86/79/82/344867982.db2.gz IDTRWTWINRMBAH-GZTJUZNOSA-N 0 1 280.331 3.028 40 30 CGEBMN COc1ccccc1/C=C\C(=O)c1ccccc1O ZINC000032016838 344928925 /nfs/dbraw/zinc/92/89/25/344928925.db2.gz SNTIPKTZVAKPOX-KHPPLWFESA-N 0 1 254.285 3.297 40 30 CGEBMN Brc1ccc(C=NNc2ccccn2)cc1 ZINC000034719046 368978108 /nfs/dbraw/zinc/97/81/08/368978108.db2.gz XQRNYCRKOMTZFY-DHDCSXOGSA-N 0 1 276.137 3.290 40 30 CGEBMN O=C1C[C@@H](c2ccccc2)CC2=N[C@H]3CCCC[C@@H]3NC=C12 ZINC000005342921 296344616 /nfs/dbraw/zinc/34/46/16/296344616.db2.gz QHHVMULABNCBPL-XIRDDKMYSA-N 0 1 294.398 3.372 40 30 CGEBMN COc1ccc(C(C)=NN=c2[nH]c3ccccc3[nH]2)cc1 ZINC000033547476 171813498 /nfs/dbraw/zinc/81/34/98/171813498.db2.gz UZEBVQQSSZGJHG-ODLFYWEKSA-N 0 1 280.331 3.408 40 30 CGEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(F)cc2)c1O ZINC000035189660 172043891 /nfs/dbraw/zinc/04/38/91/172043891.db2.gz 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CCCCc1ccc(/N=C2/NC(=O)C(C)S2)cc1 ZINC000006869031 170251418 /nfs/dbraw/zinc/25/14/18/170251418.db2.gz YUHQSIAORQRCFD-JTQLQIEISA-N 0 1 262.378 3.268 40 30 CGEBMN CC1S/C(=N\c2ccc3ccccc3c2)NC1=O ZINC000007277315 278071113 /nfs/dbraw/zinc/07/11/13/278071113.db2.gz COKJMDRVVPJDRR-VIFPVBQESA-N 0 1 256.330 3.079 40 30 CGEBMN C=C1C(C(C)=O)[C@H](CCC)NC(=O)N1c1ccccc1 ZINC000107941459 345936011 /nfs/dbraw/zinc/93/60/11/345936011.db2.gz UADLIFFHTHZDDJ-AWEZNQCLSA-N 0 1 272.348 3.248 40 30 CGEBMN N#Cc1c(-c2ccccc2)cc(-c2ccc(N)cc2)[nH]c1=O ZINC000008653400 283072516 /nfs/dbraw/zinc/07/25/16/283072516.db2.gz NRBGWKCGLDSKDE-UHFFFAOYSA-N 0 1 287.322 3.163 40 30 CGEBMN CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)c(O)c1 ZINC000032502222 368932792 /nfs/dbraw/zinc/93/27/92/368932792.db2.gz CLTUZNQOBABSLN-RMKNXTFCSA-N 0 1 299.301 3.386 40 30 CGEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccco1 ZINC000408692238 380019413 /nfs/dbraw/zinc/01/94/13/380019413.db2.gz ICWVNPOUYJXBQO-XNTDXEJSSA-N 0 1 254.293 3.095 40 30 CGEBMN O=C(C=Cc1ccccc1)c1c[nH]c2ccccc2c1=O ZINC000017002353 368725025 /nfs/dbraw/zinc/72/50/25/368725025.db2.gz DCVGTFPDLUPFRQ-ZHACJKMWSA-N 0 1 275.307 3.424 40 30 CGEBMN O/N=C1\CCC=CCC[C@H]1N1CCN(c2ccccc2)CC1 ZINC000017722902 368735035 /nfs/dbraw/zinc/73/50/35/368735035.db2.gz CZTYZCMXEBAZAE-OTAZIYCPSA-N 0 1 299.418 3.138 40 30 CGEBMN CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000005223039 170077318 /nfs/dbraw/zinc/07/73/18/170077318.db2.gz GUZXPZRLBUNPSC-RVDMUPIBSA-N 0 1 255.277 3.431 40 30 CGEBMN Cc1ccc(C=NNc2ccc(C(F)(F)F)cn2)o1 ZINC000006831003 170247512 /nfs/dbraw/zinc/24/75/12/170247512.db2.gz WPSGRTMJWNLLGS-REZTVBANSA-N 0 1 269.226 3.448 40 30 CGEBMN Oc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000019850054 368774180 /nfs/dbraw/zinc/77/41/80/368774180.db2.gz CWMYVVQXCGHEAH-YBEGLDIGSA-N 0 1 296.355 3.195 40 30 CGEBMN O=C(c1ccc(F)cc1)C1=Cc2sc(=O)[nH]c2SC1 ZINC000032597764 368936580 /nfs/dbraw/zinc/93/65/80/368936580.db2.gz YHMBLFSMSXVTRD-UHFFFAOYSA-N 0 1 293.344 3.360 40 30 CGEBMN 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