smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1O ZINC000005512661 204212125 /nfs/dbraw/zinc/21/21/25/204212125.db2.gz XEIIETAXJGZDQU-UHFFFAOYSA-N 0 3 355.438 3.639 1 30 FHEFHN CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)CN ZINC000043307914 205102300 /nfs/dbraw/zinc/10/23/00/205102300.db2.gz QCXAYYFDVOJFBE-IBGZPJMESA-N 0 3 367.578 3.753 1 30 FHEFHN CCCCNc1c(Cl)c2nc(N)nc(N)c2c(NCCCC)c1C#N ZINC000058541597 205276988 /nfs/dbraw/zinc/27/69/88/205276988.db2.gz KVZFGWMEOMSLDN-UHFFFAOYSA-N 0 3 361.881 3.743 1 30 FHEFHN C[C@@H]1CCCN1CCN1CCc2ccc(-c3ccc(C#N)cc3)cc2C1=O ZINC000059113819 205280250 /nfs/dbraw/zinc/28/02/50/205280250.db2.gz RBKYCZCNVBZBJX-QGZVFWFLSA-N 0 3 359.473 3.708 1 30 FHEFHN N#Cc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1 ZINC000066259901 205365504 /nfs/dbraw/zinc/36/55/04/205365504.db2.gz YNHBOTILBUGDPS-UHFFFAOYSA-N 0 3 353.495 3.531 1 30 FHEFHN N#CC(C(=O)C(=NN)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000005722409 204222023 /nfs/dbraw/zinc/22/20/23/204222023.db2.gz WZZDCVFKWCYXCM-QPZCEUDHSA-N 0 3 371.227 3.792 1 30 FHEFHN CO[C@H]1Cc2sc(/C=N\O)cc2C2(CCN(Cc3ccccc3)CC2)O1 ZINC000101517015 205962450 /nfs/dbraw/zinc/96/24/50/205962450.db2.gz FMTCCIRAFKBDLT-UOIFGXKSSA-N 0 3 372.490 3.593 1 30 FHEFHN C1=C(CS/C(=N\C2CCCC2)NC2CCCC2)N2CCN=C2S1 ZINC000049841502 581091255 /nfs/dbraw/zinc/09/12/55/581091255.db2.gz MVAYOLUSHUJRDR-UHFFFAOYSA-N 0 3 350.557 3.810 1 30 FHEFHN CC(=O)ONC(=N)CCCCCCCCCCCCC(=N)NOC(C)=O ZINC000040935020 205085667 /nfs/dbraw/zinc/08/56/67/205085667.db2.gz VDQUDQZLRIHGDE-UHFFFAOYSA-N 0 3 370.494 3.548 1 30 FHEFHN N#CC(C(=O)C(=NN)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000005722408 204222518 /nfs/dbraw/zinc/22/25/18/204222518.db2.gz WZZDCVFKWCYXCM-ILWUXDPISA-N 0 3 371.227 3.792 1 30 FHEFHN COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCC3)c1)O2 ZINC000040873180 205082641 /nfs/dbraw/zinc/08/26/41/205082641.db2.gz ORDULPXLICLKIQ-NHDPSOOVSA-N 0 3 365.429 3.916 1 30 FHEFHN Cc1c2c(C=Cc3cccc(CN4CCN(C)CC4)c3)n[nH]c2ccc1C#N ZINC000049070463 205169112 /nfs/dbraw/zinc/16/91/12/205169112.db2.gz XTWXMJDVQOEURD-SOFGYWHQSA-N 0 3 371.488 3.661 1 30 FHEFHN C[C@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O ZINC000059114030 205280520 /nfs/dbraw/zinc/28/05/20/205280520.db2.gz TXFFWCPTQAOPNJ-KRWDZBQOSA-N 0 3 359.473 3.708 1 30 FHEFHN CC(=O)/C(=C\c1ccccc1)Oc1ccc(OC[C@H](O)NC(C)(C)C)cc1 ZINC000040514777 205072362 /nfs/dbraw/zinc/07/23/62/205072362.db2.gz DHEZIRROFWIZIJ-UKQGIEBLSA-N 0 3 369.461 3.781 1 30 FHEFHN CCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=CC1OC(C)=O ZINC000085584385 291076023 /nfs/dbraw/zinc/07/60/23/291076023.db2.gz NTQWRCCBLDPDFL-VQTJNVASSA-N 0 3 352.471 3.668 1 30 biogenic,in-vitro FHEFHN O=C1C(c2ccc(F)cc2)=COC12CCN(CCc1ccccc1)CC2 ZINC000026272104 207913435 /nfs/dbraw/zinc/91/34/35/207913435.db2.gz BZSOPMPZSAMQIF-UHFFFAOYSA-N 0 3 351.421 3.843 1 30 FHEFHN COc1ccc(C2=COC3(CCN(CCc4ccccc4)CC3)C2=O)cc1 ZINC000026272098 207913188 /nfs/dbraw/zinc/91/31/88/207913188.db2.gz BGJKTPLCXOXWJT-UHFFFAOYSA-N 0 3 363.457 3.713 1 30 FHEFHN CCN(C)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1 ZINC000040866896 208272153 /nfs/dbraw/zinc/27/21/53/208272153.db2.gz GJSOIUMBSCXVRP-VCHYOVAHSA-N 0 3 351.446 3.978 1 30 FHEFHN CN1CCC[C@@H](Cn2c3ccccc3c(-c3ccccc3)c(C#N)c2=O)C1 ZINC000095592878 209084115 /nfs/dbraw/zinc/08/41/15/209084115.db2.gz ZQHHWQWMINNVJW-QGZVFWFLSA-N 0 3 357.457 3.882 1 30 FHEFHN CCN(CC)c1ccc(/C=N/OCC(=O)N2CCCc3ccccc32)cc1 ZINC000005656686 520882318 /nfs/dbraw/zinc/88/23/18/520882318.db2.gz SDFYIIAJHDVIAR-XQNSMLJCSA-N 0 3 365.477 3.863 3 30 FHEFHN CN1CCC2(CC1)C(NC1CCCCC1)=NC(=S)N2c1ccccc1 ZINC000005549738 207105377 /nfs/dbraw/zinc/10/53/77/207105377.db2.gz JUMCMUOPECOMGQ-UHFFFAOYSA-N 0 3 356.539 3.577 1 30 FHEFHN CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)CN ZINC000043307912 208304795 /nfs/dbraw/zinc/30/47/95/208304795.db2.gz QCXAYYFDVOJFBE-LJQANCHMSA-N 0 3 367.578 3.753 1 30 FHEFHN CN1CCC[C@H](Cn2c3ccccc3c(-c3ccccc3)c(C#N)c2=O)C1 ZINC000095592877 209083809 /nfs/dbraw/zinc/08/38/09/209083809.db2.gz ZQHHWQWMINNVJW-KRWDZBQOSA-N 0 3 357.457 3.882 1 30 FHEFHN CCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=CC1OC(C)=O ZINC000085584377 291076036 /nfs/dbraw/zinc/07/60/36/291076036.db2.gz NTQWRCCBLDPDFL-WOJBJXKFSA-N 0 3 352.471 3.668 1 30 biogenic,in-vitro FHEFHN [O-]/N=C1\CCc2cc(-c3cn(C4CC[NH2+]CC4)nc3-c3ccncc3)ccc21 ZINC000039110119 208209104 /nfs/dbraw/zinc/20/91/04/208209104.db2.gz KWEFZSZCLBHIEQ-YYADALCUSA-N 0 3 373.460 3.661 1 30 in-vivo FHEFHN N#Cc1ccc(C2=CCN(CCCc3nc4ccccc4c(=O)[nH]3)CC2)cc1 ZINC000013581605 211040589 /nfs/dbraw/zinc/04/05/89/211040589.db2.gz MZHYWIJAWKIEEW-UHFFFAOYSA-N 0 3 370.456 3.929 1 30 FHEFHN CC(N=Nc1ccc(Br)cc1)C1SCC(N(C)C)CS1 ZINC000103182904 222322990 /nfs/dbraw/zinc/32/29/90/222322990.db2.gz APBKROGGTQQAKM-MHWRWJLKSA-N 0 3 374.373 3.973 1 30 FHEFHN CCN(CC)c1ccc(/C=N/N2CCN(c3ccc(C)cc3)CC2)cc1 ZINC000003172174 535682474 /nfs/dbraw/zinc/68/24/74/535682474.db2.gz GISIIDUSLCZFMT-PTGBLXJZSA-N 0 3 350.510 3.997 3 30 FHEFHN C=CCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 ZINC000014966881 210145398 /nfs/dbraw/zinc/14/53/98/210145398.db2.gz ZBHDWQSXKZJWRC-CQSZACIVSA-N 0 3 368.296 3.899 1 30 FHEFHN O=C1COc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2N1 ZINC000013813180 210143265 /nfs/dbraw/zinc/14/32/65/210143265.db2.gz NMTXQGIIEZHTFS-UHFFFAOYSA-N 0 3 374.484 3.714 1 30 FHEFHN C#CCNC[C@H](O)COc1ccc(-c2ccc(Cl)cc2Cl)cc1 ZINC000096934642 222142536 /nfs/dbraw/zinc/14/25/36/222142536.db2.gz KWFKJIFKODHGOJ-HNNXBMFYSA-N 0 3 350.245 3.623 1 30 FHEFHN COc1ccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CCN(C)[C@@H]2C3)cc1 ZINC000013744393 211056267 /nfs/dbraw/zinc/05/62/67/211056267.db2.gz ABVYYLMONIBFMA-OSVBQNSNSA-N 0 3 363.457 3.789 1 30 FHEFHN O=C1Nc2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2C1=O ZINC000013813165 210144335 /nfs/dbraw/zinc/14/43/35/210144335.db2.gz AXUWVXZRYBGRBW-UHFFFAOYSA-N 0 3 372.468 3.518 1 30 FHEFHN O=C1C=C(NCCC[C@H]2CCCN3CCCC[C@@H]23)C(=O)c2ccccc21 ZINC000017140452 220207636 /nfs/dbraw/zinc/20/76/36/220207636.db2.gz OTIKYMAERVLSHD-JXFKEZNVSA-N 0 3 352.478 3.584 1 30 FHEFHN CO[C@@H]1Cc2sc(/C=N\O)cc2C2(CCN(Cc3ccccc3)CC2)O1 ZINC000101517001 222278097 /nfs/dbraw/zinc/27/80/97/222278097.db2.gz FMTCCIRAFKBDLT-IAFWPLRWSA-N 0 3 372.490 3.593 1 30 FHEFHN CCN(C)Cc1cccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)c1 ZINC000040872524 220923798 /nfs/dbraw/zinc/92/37/98/220923798.db2.gz GPYGXOUSPJRDRN-JMIUGGIZSA-N 0 3 353.418 3.772 1 30 FHEFHN C=CCn1c(O)c2nc3ccccc3c-2nc1SCCN1CCCC1 ZINC000013544094 220072380 /nfs/dbraw/zinc/07/23/80/220072380.db2.gz VPYSVRLMZYLDML-UHFFFAOYSA-N 0 3 354.479 3.616 1 30 FHEFHN C[C@]12CC[C@H]3[C@@H](C[C@H](C#N)[C@H]4C/C(=N/OCCN)CC[C@@]43C)[C@@H]1CCC2=O ZINC000049802693 221028191 /nfs/dbraw/zinc/02/81/91/221028191.db2.gz FSEQBTFPUYNUAS-BSVXCSDVSA-N 0 3 371.525 3.679 1 30 FHEFHN C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C#N)cc3)ccc2C1=O ZINC000059114034 221123869 /nfs/dbraw/zinc/12/38/69/221123869.db2.gz TXFFWCPTQAOPNJ-QGZVFWFLSA-N 0 3 359.473 3.708 1 30 FHEFHN N#Cc1cc(C#N)c(NC2CCN(Cc3ccccc3)CC2)nc1Cl ZINC000096913138 222139119 /nfs/dbraw/zinc/13/91/19/222139119.db2.gz APUNUGFNNAECLO-UHFFFAOYSA-N 0 3 351.841 3.555 1 30 FHEFHN C#CCNC[C@@H](O)COc1ccc(-c2ccc(Cl)cc2Cl)cc1 ZINC000096934643 222142572 /nfs/dbraw/zinc/14/25/72/222142572.db2.gz KWFKJIFKODHGOJ-OAHLLOKOSA-N 0 3 350.245 3.623 1 30 FHEFHN [O-]/N=C1\CCc2cc(-c3nc(C4CC[NH2+]CC4)[nH]c3-c3ccncc3)ccc21 ZINC000003943386 581096367 /nfs/dbraw/zinc/09/63/67/581096367.db2.gz XUFXPPUENFNHAF-ZXVVBBHZSA-N 0 3 373.460 3.730 1 30 FHEFHN [O-]N=C1CCc2cc(-c3[nH]c(C4CC[NH2+]CC4)nc3-c3ccncc3)ccc21 ZINC000003943386 581096368 /nfs/dbraw/zinc/09/63/68/581096368.db2.gz XUFXPPUENFNHAF-ZXVVBBHZSA-N 0 3 373.460 3.730 1 30 FHEFHN CN(C)CC/N=C/c1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000013491706 220069473 /nfs/dbraw/zinc/06/94/73/220069473.db2.gz TVGJUODSWIYITQ-KZXAXNLISA-N 0 3 370.537 3.590 1 30 FHEFHN C#CCNC[C@H](O)COc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 ZINC000096934644 222142221 /nfs/dbraw/zinc/14/22/21/222142221.db2.gz YNAMKLZAAMZOQS-KRWDZBQOSA-N 0 3 350.245 3.623 1 30 FHEFHN C#CCNC[C@@H](O)COc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 ZINC000096934645 222142725 /nfs/dbraw/zinc/14/27/25/222142725.db2.gz YNAMKLZAAMZOQS-QGZVFWFLSA-N 0 3 350.245 3.623 1 30 FHEFHN