smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(CN2CCC(c3nc4ccccc4[nH]3)CC2)cc1 ZINC000038540145 183001829 /nfs/dbraw/zinc/00/18/29/183001829.db2.gz XIHOPAZAWAEQGE-UHFFFAOYSA-N 0 3 316.408 3.814 40 30 DHEBHN CCN(CC)CC#CCOc1ccc(/C=C\c2ccccn2)cc1 ZINC000004367229 520569022 /nfs/dbraw/zinc/56/90/22/520569022.db2.gz KVSMTQFEWHAXLV-RAXLEYEMSA-N 0 3 320.436 3.976 40 30 DHEBHN C=CCOc1ccc(CNCc2ccc(OC)cc2)cc1OC ZINC000007538472 563781028 /nfs/dbraw/zinc/78/10/28/563781028.db2.gz AGANBHKFZMZVQS-UHFFFAOYSA-N 0 3 313.397 3.558 40 30 DHEBHN Fc1ccc(/N=C(/CN2CCCCC2)N2CCCCC2)cc1 ZINC000004952444 181179145 /nfs/dbraw/zinc/17/91/45/181179145.db2.gz PYEZFNLNLQEPOP-ZZEZOPTASA-N 0 3 303.425 3.828 40 30 DHEBHN CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000017062420 520292577 /nfs/dbraw/zinc/29/25/77/520292577.db2.gz BSCCMANYMDMSMD-YHWKNFMLSA-N 0 3 317.429 3.756 40 30 DHEBHN CCOC(OCC)C(=O)C(C#N)c1ccc(Cl)c(Cl)c1 ZINC000001703363 180889558 /nfs/dbraw/zinc/88/95/58/180889558.db2.gz GEPRVHZZEOLEFW-SNVBAGLBSA-N 0 3 316.184 3.569 40 30 DHEBHN CCN(CC)CC#CCOc1ccc(/C=C/c2ccccn2)cc1 ZINC000016969378 520568868 /nfs/dbraw/zinc/56/88/68/520568868.db2.gz KVSMTQFEWHAXLV-JLHYYAGUSA-N 0 3 320.436 3.976 40 30 DHEBHN CC(C)OC(=O)COc1ccc(/C=N\C2CCCCC2)cc1 ZINC000409187862 257221482 /nfs/dbraw/zinc/22/14/82/257221482.db2.gz VEPCKSZKRAYVRO-UNOMPAQXSA-N 0 3 303.402 3.769 40 30 DHEBHN CN(C)CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C ZINC000001322356 563620426 /nfs/dbraw/zinc/62/04/26/563620426.db2.gz ABLWHYNYPHIZFJ-KPFFTGBYSA-N 0 3 313.441 3.649 40 30 DHEBHN C=CCN1C(=O)CCC[C@]12CCCN(Cc1ccc(C)s1)C2 ZINC000096050005 563822216 /nfs/dbraw/zinc/82/22/16/563822216.db2.gz CTCPGFUMYYGCHC-GOSISDBHSA-N 0 3 318.486 3.590 40 30 DHEBHN Cc1cccc2cc(C#N)c(SCCN3CCCCC3)nc12 ZINC000004130331 181077378 /nfs/dbraw/zinc/07/73/78/181077378.db2.gz HJYZZLGIVFRMBI-UHFFFAOYSA-N 0 3 311.454 3.993 40 30 DHEBHN CCOC(OCC)C(=O)C(C#N)c1ccc(Cl)c(Cl)c1 ZINC000005575679 181258973 /nfs/dbraw/zinc/25/89/73/181258973.db2.gz GEPRVHZZEOLEFW-JTQLQIEISA-N 0 3 316.184 3.569 40 30 DHEBHN CCCCC1SC(NN=C2CCCc3ccccc32)=NC1=O ZINC000032664061 521254014 /nfs/dbraw/zinc/25/40/14/521254014.db2.gz SWTUNBQYFWUQEY-ATPAHOSSSA-N 0 3 315.442 3.505 40 30 DHEBHN CCCCc1sc(NN=C2CCCc3ccccc32)nc1O ZINC000032664061 521254034 /nfs/dbraw/zinc/25/40/34/521254034.db2.gz SWTUNBQYFWUQEY-ATPAHOSSSA-N 0 3 315.442 3.505 40 30 DHEBHN N#Cc1ccc2[nH]c([C@H]3CCN(Cc4ccc(F)cc4)C3)nc2c1 ZINC000035446849 563867459 /nfs/dbraw/zinc/86/74/59/563867459.db2.gz RIXVBWHOVONMKO-HNNXBMFYSA-N 0 3 320.371 3.563 40 30 biogenic,in-vitro DHEBHN C=CCN1CCC[C@]12CCCN(C(=O)Nc1ccc(C)cc1)C2 ZINC000096214777 563822856 /nfs/dbraw/zinc/82/28/56/563822856.db2.gz CRACISFAXIWSDN-IBGZPJMESA-N 0 3 313.445 3.643 40 30 DHEBHN C=CCc1ccccc1OC[C@@H](O)CN[C@H](C)c1ccccc1 ZINC000006007938 519147292 /nfs/dbraw/zinc/14/72/92/519147292.db2.gz VKODBKWLFALXDT-APWZRJJASA-N 0 3 311.425 3.506 40 30 DHEBHN N#CC1C=Cc2c(ccc3cccnc32)N1C(=O)c1ccccc1 ZINC000002041768 563298129 /nfs/dbraw/zinc/29/81/29/563298129.db2.gz SUSVEGRGOYEOMQ-INIZCTEOSA-N 0 3 311.344 3.801 40 30 DHEBHN CN(C)CC#C[C@@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C ZINC000012659046 563652627 /nfs/dbraw/zinc/65/26/27/563652627.db2.gz ABLWHYNYPHIZFJ-QRFRQXIXSA-N 0 3 313.441 3.649 40 30 DHEBHN C=CCN1CCN([C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000019365857 182118987 /nfs/dbraw/zinc/11/89/87/182118987.db2.gz HKKHRTQSMSJCDX-OAQYLSRUSA-N 0 3 306.453 3.774 40 30 DHEBHN Cn1c2ccccc2nc1C(C#N)C(=O)c1ccccc1Cl ZINC000005200293 181216085 /nfs/dbraw/zinc/21/60/85/181216085.db2.gz QICJHDPBDIDIKY-GFCCVEGCSA-N 0 3 309.756 3.717 40 30 DHEBHN CN1C(=S)C(C)(C)[C@H](N2CCCCC2)/C1=N\C1CCCCC1 ZINC000255188056 563786330 /nfs/dbraw/zinc/78/63/30/563786330.db2.gz ILXWVNZZIBAUQK-ZBQKJFDRSA-N 0 3 321.534 3.871 40 30 DHEBHN C=CCNCc1cccc(OC)c1OCc1ccc(F)cc1 ZINC000008495368 563835350 /nfs/dbraw/zinc/83/53/50/563835350.db2.gz SOZXVOPRRJWUIK-UHFFFAOYSA-N 0 3 301.361 3.689 40 30 DHEBHN NN=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 ZINC000043729434 183384133 /nfs/dbraw/zinc/38/41/33/183384133.db2.gz KUTYHXVWIWCHLG-QGFMHUBQSA-N 0 3 305.425 3.803 40 30 DHEBHN CCN(CC)c1ccc(/C=N/NCc2ccccc2OC)cc1 ZINC000020761980 333385262 /nfs/dbraw/zinc/38/52/62/333385262.db2.gz VSHUZQNHKKQTOP-XSFVSMFZSA-N 0 3 311.429 3.665 40 30 DHEBHN CCC1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O ZINC000008337238 563345759 /nfs/dbraw/zinc/34/57/59/563345759.db2.gz FVAAQRPNLJDFMY-VIFPVBQESA-N 0 3 322.739 3.988 40 30 DHEBHN C=CCN1C(=O)CC[C@]12CCCN(Cc1ccsc1)[C@H]2CC ZINC000096052454 563822078 /nfs/dbraw/zinc/82/20/78/563822078.db2.gz OPAUOSCHSHFSPB-WMZOPIPTSA-N 0 3 318.486 3.670 40 30 DHEBHN O=[N+]([O-])c1ccc(N=NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000005376315 181236305 /nfs/dbraw/zinc/23/63/05/181236305.db2.gz IVPDZSQXGAVZLE-UHFFFAOYSA-N 0 3 324.384 3.659 40 30 DHEBHN CCOC(=O)C1=C(c2ccccc2)[N-]c2ccccc2[S@+]1C ZINC000005615073 181264187 /nfs/dbraw/zinc/26/41/87/181264187.db2.gz NRFDQEKSMPYCEA-QFIPXVFZSA-O 0 3 312.414 3.651 40 30 DHEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc(CC)cc1)C2 ZINC000096214705 563823168 /nfs/dbraw/zinc/82/31/68/563823168.db2.gz XJFQWHXRYLQZDQ-HXUWFJFHSA-N 0 3 312.457 3.506 40 30 DHEBHN [NH2+]=C(CCSc1ccccc1N=Cc1ccccc1[O-])NO ZINC000005439890 181243577 /nfs/dbraw/zinc/24/35/77/181243577.db2.gz MDUOKGCDELWVJW-WOJGMQOQSA-N 0 3 315.398 3.581 40 30 DHEBHN CCC1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O ZINC000008326494 181548421 /nfs/dbraw/zinc/54/84/21/181548421.db2.gz FVAAQRPNLJDFMY-SECBINFHSA-N 0 3 322.739 3.988 40 30 DHEBHN CC#CC1(OC[C@H](COCC(C)C)N2CCCC2)CCCCC1 ZINC000001537048 563284911 /nfs/dbraw/zinc/28/49/11/563284911.db2.gz FITWYAUFKJXWPL-IBGZPJMESA-N 0 3 321.505 3.866 40 30 investigational DHEBHN C=CCNCc1cccc(OC)c1OCc1ccccc1F ZINC000008495645 518955260 /nfs/dbraw/zinc/95/52/60/518955260.db2.gz FNTPNIQZPCOABT-UHFFFAOYSA-N 0 3 301.361 3.689 40 30 DHEBHN CN1CCc2nc(Cl)c(C#N)c(-c3ccc(Cl)cc3)c2C1 ZINC000096511128 563486407 /nfs/dbraw/zinc/48/64/07/563486407.db2.gz DCPHBRINCXXFPA-UHFFFAOYSA-N 0 3 318.207 3.915 40 30 DHEBHN CN(C)CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1 ZINC000001611916 180878235 /nfs/dbraw/zinc/87/82/35/180878235.db2.gz WQBXSVDTCGRUGQ-OBGWFSINSA-N 0 3 321.420 3.840 40 30 DHEBHN CCCCC[C@H](CN(C)C)C(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000017062422 520311806 /nfs/dbraw/zinc/31/18/06/520311806.db2.gz BSCCMANYMDMSMD-SIJIIQCFSA-N 0 3 317.429 3.756 40 30 DHEBHN NN=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)N[C@H]2c1ccccc1 ZINC000096436038 563619432 /nfs/dbraw/zinc/61/94/32/563619432.db2.gz KUTYHXVWIWCHLG-SEXKYXSUSA-N 0 3 305.425 3.803 40 30 DHEBHN COc1ccc([C@@H]2C3=C(CCCC3=O)NN2c2ccccc2)cc1 ZINC000008558967 563643587 /nfs/dbraw/zinc/64/35/87/563643587.db2.gz HWDGTEYGDWHCTH-HXUWFJFHSA-N 0 3 320.392 3.768 40 30 DHEBHN C=CCNCc1ccc(OCc2ccccc2F)c(OC)c1 ZINC000008472249 518952753 /nfs/dbraw/zinc/95/27/53/518952753.db2.gz RYMJLOBIEPHZBK-UHFFFAOYSA-N 0 3 301.361 3.689 40 30 DHEBHN C=CC[C@@]1(NCc2ccccc2)CCN(C(=O)OC(C)(C)C)C1 ZINC000261507063 203073477 /nfs/dbraw/zinc/07/34/77/203073477.db2.gz DWUHKFZKCBRMNP-LJQANCHMSA-N 0 3 316.445 3.732 40 30 DHEBHN CCN(CC)CCN(C)CC(C)(C)C(=O)/C=C/c1ccccc1 ZINC000019365149 520641652 /nfs/dbraw/zinc/64/16/52/520641652.db2.gz GTOPBSPPQBJUJM-BUHFOSPRSA-N 0 3 316.489 3.569 40 30 DHEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1ccc(CC)cc1)C2 ZINC000096214703 563823086 /nfs/dbraw/zinc/82/30/86/563823086.db2.gz XJFQWHXRYLQZDQ-FQEVSTJZSA-N 0 3 312.457 3.506 40 30 DHEBHN C=CCc1ccccc1OC[C@H](O)CN[C@@H](C)c1ccccc1 ZINC000006007602 181305531 /nfs/dbraw/zinc/30/55/31/181305531.db2.gz VKODBKWLFALXDT-QFBILLFUSA-N 0 3 311.425 3.506 40 30 DHEBHN C=CCNCc1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000008471570 518953761 /nfs/dbraw/zinc/95/37/61/518953761.db2.gz MYSWITYUHKRBGE-UHFFFAOYSA-N 0 3 301.361 3.689 40 30 DHEBHN C=CCc1ccccc1OC[C@@H](O)CN[C@@H](C)c1ccccc1 ZINC000006007598 519147029 /nfs/dbraw/zinc/14/70/29/519147029.db2.gz VKODBKWLFALXDT-LPHOPBHVSA-N 0 3 311.425 3.506 40 30 DHEBHN N#Cc1cccc(CN2CC[C@H](c3nc4cc(F)ccc4[nH]3)C2)c1 ZINC000035446593 563867378 /nfs/dbraw/zinc/86/73/78/563867378.db2.gz TTYBJCJQELWRJO-HNNXBMFYSA-N 0 3 320.371 3.563 40 30 biogenic,in-vitro DHEBHN C=CC[C@]1(NCc2ccccc2)CCN(C(=O)OC(C)(C)C)C1 ZINC000261507062 203074262 /nfs/dbraw/zinc/07/42/62/203074262.db2.gz DWUHKFZKCBRMNP-IBGZPJMESA-N 0 3 316.445 3.732 40 30 DHEBHN N#Cc1cccc(CN2CC[C@H](c3nc4ccccc4o3)C2)c1 ZINC000049168856 560084815 /nfs/dbraw/zinc/08/48/15/560084815.db2.gz AKLOQEFNNYMAQO-INIZCTEOSA-N 0 3 303.365 3.689 40 30 biogenic,in-vitro DHEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc(Cl)cc1)C2 ZINC000096214729 563822978 /nfs/dbraw/zinc/82/29/78/563822978.db2.gz XRLVNODSLKZKAY-GOSISDBHSA-N 0 3 318.848 3.597 40 30 DHEBHN C=CCN1CCN([C@@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000019372382 182120823 /nfs/dbraw/zinc/12/08/23/182120823.db2.gz HKKHRTQSMSJCDX-NRFANRHFSA-N 0 3 306.453 3.774 40 30 DHEBHN CN1C(=S)C(C)(C)[C@@H](N2CCCCC2)/C1=N\C1CCCCC1 ZINC000255188053 563786272 /nfs/dbraw/zinc/78/62/72/563786272.db2.gz ILXWVNZZIBAUQK-NXSRCCIVSA-N 0 3 321.534 3.871 40 30 DHEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc(C)c(C)c1)C2 ZINC000096214708 563823140 /nfs/dbraw/zinc/82/31/40/563823140.db2.gz OIWJBKWUQAACGH-HXUWFJFHSA-N 0 3 312.457 3.560 40 30 DHEBHN C=CCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1 ZINC000008471813 518952717 /nfs/dbraw/zinc/95/27/17/518952717.db2.gz DQMXMOUENJXBDX-UHFFFAOYSA-N 0 3 318.804 3.598 40 30 DHEBHN CCCCC1SC(NN=C2CCCc3ccccc32)=NC1=O ZINC000032664059 521120548 /nfs/dbraw/zinc/12/05/48/521120548.db2.gz SWTUNBQYFWUQEY-NOMGLIDZSA-N 0 3 315.442 3.505 40 30 DHEBHN CCCCc1sc(NN=C2CCCc3ccccc32)nc1O ZINC000032664059 521120563 /nfs/dbraw/zinc/12/05/63/521120563.db2.gz SWTUNBQYFWUQEY-NOMGLIDZSA-N 0 3 315.442 3.505 40 30 DHEBHN CCOC(=O)C1=C(c2ccccc2)[N-]c2ccccc2[S@@+]1C ZINC000008652529 563348444 /nfs/dbraw/zinc/34/84/44/563348444.db2.gz NRFDQEKSMPYCEA-JOCHJYFZSA-O 0 3 312.414 3.651 40 30 DHEBHN C=CCN1C(=O)CCC[C@@]12CCCN(Cc1ccc(C)s1)C2 ZINC000096050006 563822361 /nfs/dbraw/zinc/82/23/61/563822361.db2.gz CTCPGFUMYYGCHC-SFHVURJKSA-N 0 3 318.486 3.590 40 30 DHEBHN C=CCN1CCC[C@@]12CCCN(C(=O)Nc1ccc(C)cc1)C2 ZINC000096214779 563822771 /nfs/dbraw/zinc/82/27/71/563822771.db2.gz CRACISFAXIWSDN-LJQANCHMSA-N 0 3 313.445 3.643 40 30 DHEBHN CC#CC1(OC[C@@H](COCC(C)C)N2CCCC2)CCCCC1 ZINC000001999492 563841935 /nfs/dbraw/zinc/84/19/35/563841935.db2.gz FITWYAUFKJXWPL-LJQANCHMSA-N 0 3 321.505 3.866 40 30 investigational DHEBHN CN1CCc2nc(Cl)c(C#N)c(-c3cccc(Cl)c3)c2C1 ZINC000096511134 563486398 /nfs/dbraw/zinc/48/63/98/563486398.db2.gz NWNWHHRCIVPTLX-UHFFFAOYSA-N 0 3 318.207 3.915 40 30 DHEBHN CCN1CCN(c2ccc(/N=C/c3ccc(C)cc3O)cc2)CC1 ZINC000000345421 563607636 /nfs/dbraw/zinc/60/76/36/563607636.db2.gz AWWKVZVLHMGYLL-RCCKNPSSSA-N 0 3 323.440 3.593 40 30 DHEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1ccc(Cl)cc1)C2 ZINC000096214730 563822823 /nfs/dbraw/zinc/82/28/23/563822823.db2.gz XRLVNODSLKZKAY-SFHVURJKSA-N 0 3 318.848 3.597 40 30 DHEBHN Cc1ccc2oc([C@H]3CCN(Cc4ccc(C#N)cc4)C3)nc2c1 ZINC000035446474 563867348 /nfs/dbraw/zinc/86/73/48/563867348.db2.gz MBOIRCMPBBZEBM-KRWDZBQOSA-N 0 3 317.392 3.997 40 30 biogenic,in-vitro DHEBHN CN(C)CC#C[C@@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C ZINC000004027786 181064740 /nfs/dbraw/zinc/06/47/40/181064740.db2.gz ABLWHYNYPHIZFJ-HQRMLTQVSA-N 0 3 313.441 3.649 40 30 DHEBHN CCN(CC)CCN(C)CC(C)(C)C(=O)/C=C\c1ccccc1 ZINC000023478112 520642389 /nfs/dbraw/zinc/64/23/89/520642389.db2.gz GTOPBSPPQBJUJM-YPKPFQOOSA-N 0 3 316.489 3.569 40 30 DHEBHN CN1CCC(N=Nc2nc(-c3ccc(Cl)cc3)cs2)CC1 ZINC000005675009 181270834 /nfs/dbraw/zinc/27/08/34/181270834.db2.gz RHEXDHKHYUAQKK-UHFFFAOYSA-N 0 3 320.849 3.957 40 30 DHEBHN [NH2+]=C(CCSc1ccccc1N=Cc1ccccc1[O-])NO ZINC000017062601 182074133 /nfs/dbraw/zinc/07/41/33/182074133.db2.gz MDUOKGCDELWVJW-WQRHYEAKSA-N 0 3 315.398 3.581 40 30 DHEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1ccc(C)c(C)c1)C2 ZINC000096214706 563822922 /nfs/dbraw/zinc/82/29/22/563822922.db2.gz OIWJBKWUQAACGH-FQEVSTJZSA-N 0 3 312.457 3.560 40 30 DHEBHN N#CC1C=Cc2c(ccc3cccnc32)N1C(=O)c1ccccc1 ZINC000008626524 563348533 /nfs/dbraw/zinc/34/85/33/563348533.db2.gz SUSVEGRGOYEOMQ-MRXNPFEDSA-N 0 3 311.344 3.801 40 30 DHEBHN C=CCc1ccccc1OC[C@H](O)CN[C@H](C)c1ccccc1 ZINC000006007945 181305616 /nfs/dbraw/zinc/30/56/16/181305616.db2.gz VKODBKWLFALXDT-VQIMIIECSA-N 0 3 311.425 3.506 40 30 DHEBHN c1ccc2c(c1)CCc1ccccc1C2NC1=NCCSC1 ZINC000001571340 563285753 /nfs/dbraw/zinc/28/57/53/563285753.db2.gz UCONOBNDQZGORF-UHFFFAOYSA-N 0 3 308.450 3.610 40 30 DHEBHN O=[N+]([O-])c1ccc(NN=Cc2ccc(N3CCCCC3)o2)cc1 ZINC000408913576 257226271 /nfs/dbraw/zinc/22/62/71/257226271.db2.gz VNZNTNGMUDIVCR-ATVHPVEESA-N 0 3 314.345 3.624 40 30 DHEBHN Cn1c2ccccc2nc1C(C#N)C(=O)c1ccccc1Cl ZINC000013226917 563380338 /nfs/dbraw/zinc/38/03/38/563380338.db2.gz QICJHDPBDIDIKY-LBPRGKRZSA-N 0 3 309.756 3.717 40 30 DHEBHN CN(C)CCOc1ccc(/C=C2/CCc3ccccc3C2=O)cc1 ZINC000016952572 182065701 /nfs/dbraw/zinc/06/57/01/182065701.db2.gz WQBXSVDTCGRUGQ-SDXDJHTJSA-N 0 3 321.420 3.840 40 30 DHEBHN NN=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 ZINC000096436039 563619780 /nfs/dbraw/zinc/61/97/80/563619780.db2.gz KUTYHXVWIWCHLG-RDGPPVDQSA-N 0 3 305.425 3.803 40 30 DHEBHN C=CCNCc1cc(Br)c(OCC)c(OCC)c1 ZINC000008253817 563834268 /nfs/dbraw/zinc/83/42/68/563834268.db2.gz MRIVDBUJSLQWPL-UHFFFAOYSA-N 0 3 314.223 3.522 40 30 DHEBHN COc1ccc2c(c1)CCCN2C(=N)Nc1ccc(Cl)cc1 ZINC000013154308 134511842 /nfs/dbraw/zinc/51/18/42/134511842.db2.gz JQAULLDUOAQOAD-UHFFFAOYSA-N 0 3 315.804 3.748 40 30 DHEBHN COc1ccc([C@H]2C3=C(CCCC3=O)NN2c2ccccc2)cc1 ZINC000008558971 563643448 /nfs/dbraw/zinc/64/34/48/563643448.db2.gz HWDGTEYGDWHCTH-FQEVSTJZSA-N 0 3 320.392 3.768 40 30 DHEBHN C=CCN1C(=O)CC[C@]12CCCN(Cc1ccc(C)o1)[C@H]2CC ZINC000096052455 563822123 /nfs/dbraw/zinc/82/21/23/563822123.db2.gz BTUJPDBTTIFKRH-HKUYNNGSSA-N 0 3 316.445 3.510 40 30 DHEBHN