smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNCc1cc(Br)c(OCC(N)=O)c(OC)c1 ZINC000008469997 441093044 /nfs/dbraw/zinc/09/30/44/441093044.db2.gz GQKIPMABCLKIAE-UHFFFAOYSA-N 0 3 329.194 1.597 40 30 EDEBHN COc1ccc(CN2CCC3(CC2)C(=O)N(CC#N)CCN3C)cc1 ZINC000096050088 441998484 /nfs/dbraw/zinc/99/84/84/441998484.db2.gz IEMUBCIHVMRNQO-UHFFFAOYSA-N 0 3 342.443 1.327 40 30 EDEBHN O=C1OC(C2=CC(=O)C=CC2=O)C(Br)=C1Br ZINC000001591385 440847940 /nfs/dbraw/zinc/84/79/40/440847940.db2.gz HDHNTLRSHYJKDZ-SECBINFHSA-N 0 3 347.946 1.548 40 30 EDEBHN CN1CCC(N=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)CC1 ZINC000006625667 441002281 /nfs/dbraw/zinc/00/22/81/441002281.db2.gz ZIEFGGWIAQTTST-UHFFFAOYSA-N 0 3 344.467 1.566 40 30 EDEBHN C=CCOc1ccc(NC(=O)C(=O)NC[C@H]2CCCN2CC)cc1 ZINC000408709123 447678047 /nfs/dbraw/zinc/67/80/47/447678047.db2.gz OSDDZLUUUARLTN-OAHLLOKOSA-N 0 3 331.416 1.790 40 30 EDEBHN CN(C)c1ccc(/C=N/NC(=S)N[C@H]2CN3CCC2CC3)cc1 ZINC000001657147 282280744 /nfs/dbraw/zinc/28/07/44/282280744.db2.gz LSIKPZPOJVHLHG-GYKGCMEESA-N 0 3 331.489 1.645 40 30 EDEBHN N#Cc1cc(N)ccc1N1CCC(C(N)=O)(N2CCCCC2)CC1 ZINC000020135209 441262078 /nfs/dbraw/zinc/26/20/78/441262078.db2.gz JLRVKXKUUQDAES-UHFFFAOYSA-N 0 3 327.432 1.451 40 30 EDEBHN C=CCN1CCO[C@@H]2CN(C(=O)COc3ccccc3)CC[C@@H]2C1 ZINC000096249647 442102433 /nfs/dbraw/zinc/10/24/33/442102433.db2.gz BKCFRROXXSPGSG-SJLPKXTDSA-N 0 3 330.428 1.801 40 30 EDEBHN CCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCNCCO)cc1 ZINC000019972739 524034881 /nfs/dbraw/zinc/03/48/81/524034881.db2.gz OLEREBSNYDHQJC-MRXNPFEDSA-N 0 3 332.400 1.115 40 30 EDEBHN CN(C)CCN1C(=O)CCC12CCN(c1ccc(C#N)cn1)CC2 ZINC000096228035 442095209 /nfs/dbraw/zinc/09/52/09/442095209.db2.gz AVZPXBXACQDEHB-UHFFFAOYSA-N 0 3 327.432 1.476 40 30 EDEBHN CC12CN3CC(CN(C1)CC3)/C2=N/N=C/c1ccc2c(c1)OCO2 ZINC000102478082 219206287 /nfs/dbraw/zinc/20/62/87/219206287.db2.gz NVIZDVREVRFTJZ-CONHBWIPSA-N 0 3 326.400 1.458 40 30 EDEBHN CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccccc1Cl ZINC000015080860 441195173 /nfs/dbraw/zinc/19/51/73/441195173.db2.gz GAFPGLXRSRYASC-AWEZNQCLSA-N 0 3 338.791 1.206 40 30 EDEBHN Cn1cc(-c2nnn3c2CO[C@H](CNCc2cccc(C#N)c2)C3)cn1 ZINC000096199174 442073017 /nfs/dbraw/zinc/07/30/17/442073017.db2.gz DDRBPZAFHFSWSN-MRXNPFEDSA-N 0 3 349.398 1.239 40 30 EDEBHN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020507088 212141448 /nfs/dbraw/zinc/14/14/48/212141448.db2.gz HFNPHXMUVPTWOO-MRXNPFEDSA-N 0 3 332.400 1.931 40 30 EDEBHN C=CCN1CC[C@]2(CN(CC(=O)N(C)C)C[C@H]2c2ccccc2)C1=O ZINC000096201899 442077908 /nfs/dbraw/zinc/07/79/08/442077908.db2.gz ZTTQXRVNSBLSMP-FXAWDEMLSA-N 0 3 341.455 1.579 40 30 EDEBHN Cn1nccc1-c1nnn2c1CO[C@H](CNCc1cccc(C#N)c1)C2 ZINC000096199222 442072645 /nfs/dbraw/zinc/07/26/45/442072645.db2.gz SBMLLLQJUYTOKH-OAHLLOKOSA-N 0 3 349.398 1.239 40 30 EDEBHN N#Cc1ccc(OC[C@H](O)CN2CCC(n3cccn3)CC2)cc1 ZINC000304007612 268179192 /nfs/dbraw/zinc/17/91/92/268179192.db2.gz TXBPPCNKFNRGMI-QGZVFWFLSA-N 0 3 326.400 1.832 40 30 EDEBHN CN(C)C[C@H]1CC[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)O1 ZINC000096063335 442010877 /nfs/dbraw/zinc/01/08/77/442010877.db2.gz TXOJUEXOCOWUDK-MJGOQNOKSA-N 0 3 343.427 1.510 40 30 EDEBHN CCOC(=O)C=C(N)NNc1ccc(Br)cc1[N+](=O)[O-] ZINC000016682251 441230579 /nfs/dbraw/zinc/23/05/79/441230579.db2.gz WNACJGFKZRSILD-UHFFFAOYSA-N 0 3 345.153 1.995 40 30 EDEBHN Cn1cc(CN2CC[C@@]3(CC(=O)N(c4cccc(C#N)c4)C3)C2)cn1 ZINC000096238884 442098648 /nfs/dbraw/zinc/09/86/48/442098648.db2.gz URYLGGRWPPNTEA-LJQANCHMSA-N 0 3 335.411 1.921 40 30 EDEBHN C=CCOc1ccc(NC(=O)C(=O)NC[C@@H]2CCCN2CC)cc1 ZINC000408709120 447677828 /nfs/dbraw/zinc/67/78/28/447677828.db2.gz OSDDZLUUUARLTN-HNNXBMFYSA-N 0 3 331.416 1.790 40 30 EDEBHN Cn1cc(-c2nnn3c2CO[C@@H](CNCc2cccc(C#N)c2)C3)cn1 ZINC000096199173 442072596 /nfs/dbraw/zinc/07/25/96/442072596.db2.gz DDRBPZAFHFSWSN-INIZCTEOSA-N 0 3 349.398 1.239 40 30 EDEBHN CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@H]1c1ccc(C(C)C)cc1 ZINC000019972734 212092472 /nfs/dbraw/zinc/09/24/72/212092472.db2.gz GWRIBZJKASZGJL-KRWDZBQOSA-N 0 3 346.427 1.676 40 30 EDEBHN Cn1cc(C#N)c(NC(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2C(F)(F)F)n1 ZINC000410542745 447694589 /nfs/dbraw/zinc/69/45/89/447694589.db2.gz RPBZAXYFJHZRDD-GHMZBOCLSA-N 0 3 343.353 2.139 40 30 EDEBHN CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccccc1Cl ZINC000015080858 203275409 /nfs/dbraw/zinc/27/54/09/203275409.db2.gz GAFPGLXRSRYASC-CQSZACIVSA-N 0 3 338.791 1.206 40 30 EDEBHN Cc1ccc(CN2CCC3(CC2)C(=O)N(CC#N)CCN3C)s1 ZINC000096230114 280813161 /nfs/dbraw/zinc/81/31/61/280813161.db2.gz OZWMZFHIUCXTQB-UHFFFAOYSA-N 0 3 332.473 1.689 40 30 EDEBHN C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1 ZINC000020503925 560093654 /nfs/dbraw/zinc/09/36/54/560093654.db2.gz JYXJODRFZNJPKW-GBESFXJTSA-N 0 3 325.456 1.692 40 30 biogenic,in-vitro EDEBHN Cn1cc(CN2CC[C@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)cn1 ZINC000096238835 442098488 /nfs/dbraw/zinc/09/84/88/442098488.db2.gz FCAVEEGJFLSIHY-IBGZPJMESA-N 0 3 335.411 1.921 40 30 EDEBHN CCCCN(C)C[C@@H]1OC[C@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O ZINC000514289421 448161034 /nfs/dbraw/zinc/16/10/34/448161034.db2.gz SQDOESHAQWRMIA-YESZJQIVSA-N 0 3 331.416 1.148 40 30 biogenic,in-vitro EDEBHN COc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NCc2cccc(C#N)c2)cc1 ZINC000077261900 202391288 /nfs/dbraw/zinc/39/12/88/202391288.db2.gz IEESMOYGDCRYEY-UAFMIMERSA-N 0 3 338.407 1.934 40 30 biogenic,in-vitro EDEBHN COC(=O)C(CC=O)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000006384970 440989451 /nfs/dbraw/zinc/98/94/51/440989451.db2.gz NUJKHJFBLNWMAZ-SNVBAGLBSA-N 0 3 331.246 1.591 40 30 EDEBHN Cc1cc(C)nc(NC(=N)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)n1 ZINC000135860312 534131054 /nfs/dbraw/zinc/13/10/54/534131054.db2.gz WHMYZWIFHZKVFY-UONOGXRCSA-N 0 3 338.415 1.321 40 30 EDEBHN CN(CCNC(=O)c1cc[n+](C)c(/C=N/[O-])c1)Cc1ccccc1 ZINC000019913394 441260904 /nfs/dbraw/zinc/26/09/04/441260904.db2.gz VOLNNHJVIIAERN-UHFFFAOYSA-O 0 3 327.408 1.181 40 30 EDEBHN CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccc(C#N)c1 ZINC000096186218 442061155 /nfs/dbraw/zinc/06/11/55/442061155.db2.gz ITSABUKCJWQATJ-IAGOWNOFSA-N 0 3 340.427 1.325 40 30 EDEBHN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020507086 212141782 /nfs/dbraw/zinc/14/17/82/212141782.db2.gz HFNPHXMUVPTWOO-INIZCTEOSA-N 0 3 332.400 1.931 40 30 EDEBHN CN(C)C[C@@H]1CC[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)O1 ZINC000096063332 442010769 /nfs/dbraw/zinc/01/07/69/442010769.db2.gz TXOJUEXOCOWUDK-PKOBYXMFSA-N 0 3 343.427 1.510 40 30 EDEBHN COCCN1CCC[C@@H]1CNC(=O)N1CCC[C@H](c2ncc[nH]2)C1 ZINC000329424779 444575132 /nfs/dbraw/zinc/57/51/32/444575132.db2.gz GORFUKMZFZTXGJ-LSDHHAIUSA-N 0 3 335.452 1.614 40 30 EDEBHN CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccc(C#N)c1 ZINC000096186213 442061918 /nfs/dbraw/zinc/06/19/18/442061918.db2.gz SSMMSFXPTMZBTB-QZTJIDSGSA-N 0 3 326.444 1.685 40 30 EDEBHN C=CCN1CCO[C@@H]2CN(C(=O)NCc3cccnc3)CC[C@@H]2C1 ZINC000096249637 442103616 /nfs/dbraw/zinc/10/36/16/442103616.db2.gz PQFLSVNKFZEEAK-IAGOWNOFSA-N 0 3 330.432 1.500 40 30 EDEBHN CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 ZINC000096186219 218653182 /nfs/dbraw/zinc/65/31/82/218653182.db2.gz KXDYXLFVDIJXBA-IAGOWNOFSA-N 0 3 340.427 1.325 40 30 EDEBHN C=CCN1CC2(CCN(Cc3cccc(C#N)c3)CC2)OCC1=O ZINC000096201371 442076828 /nfs/dbraw/zinc/07/68/28/442076828.db2.gz PPOPDKVNZROKAI-UHFFFAOYSA-N 0 3 325.412 1.938 40 30 EDEBHN O=[N+]([O-])c1ccc(N2CCNCC2)cc1N=NC1CN2CCC1CC2 ZINC000004187796 440912035 /nfs/dbraw/zinc/91/20/35/440912035.db2.gz VUNVISCHTOJBHH-SILNSSARSA-N 0 3 344.419 1.498 40 30 EDEBHN CN(C)CCNc1nc(Nc2cccc(F)c2C#N)cc(C2CC2)n1 ZINC000329005373 444442582 /nfs/dbraw/zinc/44/25/82/444442582.db2.gz KYGWRVGZPGHYEN-UHFFFAOYSA-N 0 3 340.406 1.926 40 30 EDEBHN C#CCN(C)Cc1nc(C2(O)CCN(C3CCOCC3)CC2)cs1 ZINC000225469933 443105766 /nfs/dbraw/zinc/10/57/66/443105766.db2.gz AOUZZEDUPPWADS-UHFFFAOYSA-N 0 3 349.500 1.671 40 30 biogenic,in-vitro EDEBHN C=CCN1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055972 442003873 /nfs/dbraw/zinc/00/38/73/442003873.db2.gz BEXFKWLOSWBIFU-HKUYNNGSSA-N 0 3 346.475 1.683 40 30 EDEBHN CC(=O)C1=C(O)C(=O)N(CCNCCO)[C@@H]1c1ccc(C(C)C)cc1 ZINC000019972735 212092157 /nfs/dbraw/zinc/09/21/57/212092157.db2.gz GWRIBZJKASZGJL-QGZVFWFLSA-N 0 3 346.427 1.676 40 30 EDEBHN CN(C)Cc1cc(=O)n2c(n1)CN(Cc1cccc(C#N)c1)CCC2 ZINC000096197539 442072099 /nfs/dbraw/zinc/07/20/99/442072099.db2.gz CZBPMJKEBSMIOH-UHFFFAOYSA-N 0 3 337.427 1.582 40 30 EDEBHN C#CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1 ZINC000030878616 441506466 /nfs/dbraw/zinc/50/64/66/441506466.db2.gz UEPYOKQHKBLMFK-FHWLQOOXSA-N 0 3 344.455 1.509 40 30 biogenic,in-vitro EDEBHN C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@@H]23 ZINC000003947623 440909090 /nfs/dbraw/zinc/90/90/90/440909090.db2.gz FCEVNJIUIMLVML-JUJGQFIESA-N 0 3 333.384 1.113 40 30 EDEBHN C=CCNCc1cc(Br)c(OCC(N)=O)c(OCC)c1 ZINC000008253716 441087116 /nfs/dbraw/zinc/08/71/16/441087116.db2.gz LEYRKPUDBSCTPR-UHFFFAOYSA-N 0 3 343.221 1.988 40 30 EDEBHN CCOC(=O)C=C(N)NNc1cc(Br)ccc1[N+](=O)[O-] ZINC000016682247 441230397 /nfs/dbraw/zinc/23/03/97/441230397.db2.gz MNECHZLZVCMPLW-UHFFFAOYSA-N 0 3 345.153 1.995 40 30 EDEBHN Cn1cc([C@H]2CC(=O)NC23CCN(Cc2cccc(C#N)c2)CC3)cn1 ZINC000096199776 442074229 /nfs/dbraw/zinc/07/42/29/442074229.db2.gz IZLZFSFPWDFQHC-GOSISDBHSA-N 0 3 349.438 1.930 40 30 EDEBHN CC1CCN(C[C@@H]2OC[C@H](NC(=O)c3ccc(C#N)cc3)[C@H]2O)CC1 ZINC000514288435 448160927 /nfs/dbraw/zinc/16/09/27/448160927.db2.gz FHPKWZGDCDURCZ-OKZBNKHCSA-N 0 3 343.427 1.148 40 30 biogenic,in-vitro EDEBHN CS(=O)(=O)NC1CC2(C1)CCN(Cc1cccc(C#N)c1)CC2 ZINC000108529848 441460740 /nfs/dbraw/zinc/46/07/40/441460740.db2.gz IIEYWTOMPSZWRX-UHFFFAOYSA-N 0 3 333.457 1.852 40 30 EDEBHN CN(C)CCN1CC[C@@]2(CCCN(c3ccc(C#N)cn3)C2)C1=O ZINC000096223849 442092899 /nfs/dbraw/zinc/09/28/99/442092899.db2.gz VJTFYXXSKBPUIN-GOSISDBHSA-N 0 3 327.432 1.334 40 30 EDEBHN Cn1nccc1-c1nnn2c1CO[C@@H](CNCc1cccc(C#N)c1)C2 ZINC000096199221 442073289 /nfs/dbraw/zinc/07/32/89/442073289.db2.gz SBMLLLQJUYTOKH-HNNXBMFYSA-N 0 3 349.398 1.239 40 30 EDEBHN