smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c2[nH]c(=O)c(CC(C#N)C(=O)Nc3ccc(F)cc3)cc12 ZINC000000883081 206137824 /nfs/dbraw/zinc/13/78/24/206137824.db2.gz NKVXSNWZHKZFIJ-OAHLLOKOSA-N 0 3 363.392 3.605 40 30 FHEBHN C=C(C)Cn1nc(C)c(CN2CCCN(Cc3cccc(F)c3)CC2)c1C ZINC000019577994 263374390 /nfs/dbraw/zinc/37/43/90/263374390.db2.gz YOTIJMAPLIPAML-UHFFFAOYSA-N 0 3 370.516 3.923 40 30 FHEBHN Cc1ccc(S(=O)(=O)OC[C@H]2CCCN(Cc3ccccc3)C2)cc1 ZINC000083321025 525622798 /nfs/dbraw/zinc/62/27/98/525622798.db2.gz CUHNAWOJOQIGTN-IBGZPJMESA-N 0 3 359.491 3.613 40 30 FHEBHN CN1CCC[C@H](CNC(=O)[C@@H]2CCn3cncc3C2)[C@H]1c1cccs1 ZINC000329009809 570450808 /nfs/dbraw/zinc/45/08/08/570450808.db2.gz ZJIXFWWYUWIKOE-RKVPGOIHSA-N 0 3 358.511 3.547 40 30 FHEBHN COc1ccc(-c2nnc([C@H]3CCN(Cc4cccc(C#N)c4)C3)o2)cc1 ZINC000049170093 206086802 /nfs/dbraw/zinc/08/68/02/206086802.db2.gz SRSQCBCFKDCBBW-SFHVURJKSA-N 0 3 360.417 3.606 40 30 biogenic,in-vitro FHEBHN C=CCNC(=O)[C@@H]1Cc2cn(CC#CC)c3cccc(c23)[C@H](CC(C)C)N1 ZINC000049171696 206087395 /nfs/dbraw/zinc/08/73/95/206087395.db2.gz KHIWJYDTTKCKLT-PMACEKPBSA-N 0 3 363.505 3.568 40 30 biogenic,in-vitro FHEBHN Cc1ccc(/C=C\C(=O)c2cc(CN(C)C)c([O-])c(C[NH+](C)C)c2)cc1 ZINC000031870595 263392398 /nfs/dbraw/zinc/39/23/98/263392398.db2.gz XKNNUKNWGSSCRT-KHPPLWFESA-N 0 3 352.478 3.720 40 30 FHEBHN O=C1C=C(NCCC[C@H]2CCCN3CCCC[C@H]23)C(=O)c2ccccc21 ZINC000042921092 571099231 /nfs/dbraw/zinc/09/92/31/571099231.db2.gz OTIKYMAERVLSHD-OXJNMPFZSA-N 0 3 352.478 3.584 40 30 FHEBHN C=CCN1CCC[C@@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019530059 571140725 /nfs/dbraw/zinc/14/07/25/571140725.db2.gz VJZHJOLFHNJUOK-RXVVDRJESA-N 0 3 374.456 3.540 40 30 FHEBHN Cc1ccc(S(=O)(=O)OCC2CCN(Cc3ccccc3)CC2)cc1 ZINC000083321030 525620479 /nfs/dbraw/zinc/62/04/79/525620479.db2.gz BDHYVCAYYBHNBW-UHFFFAOYSA-N 0 3 359.491 3.613 40 30 FHEBHN C=CCOc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217036503 571158210 /nfs/dbraw/zinc/15/82/10/571158210.db2.gz DCBBWHBYZVNZOT-UHFFFAOYSA-N 0 3 366.461 3.977 40 30 FHEBHN CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-] ZINC000018284736 570877908 /nfs/dbraw/zinc/87/79/08/570877908.db2.gz NIPPDMIFFPSYEF-GOSISDBHSA-N 0 3 360.369 3.752 40 30 FHEBHN C#CCOc1ccccc1CN1[C@@H]2CC[C@H]1CC(O)(c1cccc(F)c1)C2 ZINC000012219337 571117624 /nfs/dbraw/zinc/11/76/24/571117624.db2.gz VWHFHYGWOAPWOB-TYABSZSSSA-N 0 3 365.448 3.852 40 30 FHEBHN C=CCN1CCC[C@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019530049 571140700 /nfs/dbraw/zinc/14/07/00/571140700.db2.gz XUCVLPVQZZMZCF-GHTZIAJQSA-N 0 3 374.456 3.540 40 30 FHEBHN C=CCNC(=O)[C@@H]1Cc2cn(CC=C)c3cccc(c23)[C@H](CC(C)C)N1 ZINC000049171828 206087130 /nfs/dbraw/zinc/08/71/30/206087130.db2.gz VIZNSNDQNIUADO-OALUTQOASA-N 0 3 351.494 3.731 40 30 biogenic,in-vitro FHEBHN CN(C)CC(CN(C)C)C(=O)C=Cc1ccc(OCc2ccccc2)cc1 ZINC000017140407 524047175 /nfs/dbraw/zinc/04/71/75/524047175.db2.gz ZSEBEHIYUDUVEO-QINSGFPZSA-N 0 3 366.505 3.587 40 30 FHEBHN CN(C)Cc1cc(C(=O)/C=C/c2ccc(F)cc2)cc(C[NH+](C)C)c1[O-] ZINC000016958810 570864167 /nfs/dbraw/zinc/86/41/67/570864167.db2.gz FRKYDPHCHJZHHI-JXMROGBWSA-N 0 3 356.441 3.551 40 30 FHEBHN CN(Cc1ccco1)[C@@H]1CCC[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]21 ZINC000107746140 206023264 /nfs/dbraw/zinc/02/32/64/206023264.db2.gz GEGNLMGKHDZLLO-HLAWJBBLSA-N 0 3 363.461 3.524 40 30 FHEBHN Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN(Cc3ccccc3)C2)cc1 ZINC000083321022 525620862 /nfs/dbraw/zinc/62/08/62/525620862.db2.gz CUHNAWOJOQIGTN-LJQANCHMSA-N 0 3 359.491 3.613 40 30 FHEBHN C=C(C)Cn1nc(C)c(CN2CCC(O)(c3ccccc3C)CC2)c1C ZINC000012188742 571117639 /nfs/dbraw/zinc/11/76/39/571117639.db2.gz JNVDCHPZTGATPP-UHFFFAOYSA-N 0 3 353.510 3.868 40 30 FHEBHN C=CCN1CCC[C@@](C[C@H]2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1 ZINC000019530071 571304070 /nfs/dbraw/zinc/30/40/70/571304070.db2.gz IKDMKALNULPKOB-IERDGZPVSA-N 0 3 374.456 3.540 40 30 FHEBHN CCN(CC)c1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1 ZINC000019771374 263376670 /nfs/dbraw/zinc/37/66/70/263376670.db2.gz IMZIFRKFRVCUCI-NKFKGCMQSA-N 0 3 350.510 3.685 40 30 FHEBHN N#CCc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 ZINC000038849862 526483931 /nfs/dbraw/zinc/48/39/31/526483931.db2.gz VHECHNKSJRALSU-GOSISDBHSA-N 0 3 351.425 3.742 40 30 FHEBHN Cc1ccc2cc(CC(C#N)C(=O)Nc3c(C)cccc3C)c(=O)[nH]c2c1 ZINC000000883122 209380681 /nfs/dbraw/zinc/38/06/81/209380681.db2.gz NNCOASOJNNBQIJ-SFHVURJKSA-N 0 3 359.429 3.774 40 30 FHEBHN C#CCOc1cccc(CN2CCC[C@@](O)(c3ccc(F)cc3)CC2)c1 ZINC000012188844 571117608 /nfs/dbraw/zinc/11/76/08/571117608.db2.gz HMCRTSWEMFFAKB-QFIPXVFZSA-N 0 3 353.437 3.711 40 30 FHEBHN COc1cc(C(=O)C(C#N)c2nc3ccccc3s2)cc(OC)c1OC ZINC000001084622 571279515 /nfs/dbraw/zinc/27/95/15/571279515.db2.gz VHEYLBPWTNNRIV-GFCCVEGCSA-N 0 3 368.414 3.812 40 30 FHEBHN C=CCN1CCC[C@](C[C@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019530053 571304087 /nfs/dbraw/zinc/30/40/87/571304087.db2.gz XUCVLPVQZZMZCF-WIYYLYMNSA-N 0 3 374.456 3.540 40 30 FHEBHN CN(C)CCNc1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1 ZINC000242808895 571358824 /nfs/dbraw/zinc/35/88/24/571358824.db2.gz FIHJXLUFRIBJNR-UHFFFAOYSA-N 0 3 358.449 3.732 40 30 FHEBHN C=CCN1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019530057 263374327 /nfs/dbraw/zinc/37/43/27/263374327.db2.gz VJZHJOLFHNJUOK-GHTZIAJQSA-N 0 3 374.456 3.540 40 30 FHEBHN Cc1cccc(C)c1NC(=O)C(C#N)Cc1cc2cccc(C)c2[nH]c1=O ZINC000000883120 570462859 /nfs/dbraw/zinc/46/28/59/570462859.db2.gz QVPJGYQVXWJXGZ-SFHVURJKSA-N 0 3 359.429 3.774 40 30 FHEBHN C=CCn1ncc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1C ZINC000012344964 571118048 /nfs/dbraw/zinc/11/80/48/571118048.db2.gz FDIASNFMGGCVPP-WCRBZPEASA-N 0 3 355.457 3.531 40 30 FHEBHN C#CCOc1ccccc1CN1[C@@H]2CC[C@H]1CC(O)(c1ccc(F)cc1)C2 ZINC000019014298 571140396 /nfs/dbraw/zinc/14/03/96/571140396.db2.gz YEFGLSZZTDXCCO-TYABSZSSSA-N 0 3 365.448 3.852 40 30 FHEBHN COc1c2c(cc3c1[C@@H](C/C(=N\O)c1ccc(C)cc1)N(C)CC3)OCO2 ZINC000020113168 944573841 /nfs/dbraw/zinc/57/38/41/944573841.db2.gz MVDDOMAAIMLAQN-FIOICXDGSA-N 0 3 368.433 3.530 40 30 FHEBHN CN(Cc1ccco1)[C@@H]1CCC[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]21 ZINC000107746136 209278893 /nfs/dbraw/zinc/27/88/93/209278893.db2.gz GEGNLMGKHDZLLO-CEWLAPEOSA-N 0 3 363.461 3.524 40 30 FHEBHN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H](O)[C@@H](C)O ZINC000100068172 209209166 /nfs/dbraw/zinc/20/91/66/209209166.db2.gz GNLNRQZETOCIRZ-KHZSKIHSSA-N 0 3 373.578 3.648 40 30 FHEBHN COc1ccc2c(c1)CC/C(=C/c1ccc(OCCN(C)C)cc1)C2=O ZINC000008652768 207241289 /nfs/dbraw/zinc/24/12/89/207241289.db2.gz AHJRMHKPTKWZDQ-JXAWBTAJSA-N 0 3 351.446 3.848 40 30 FHEBHN N#CC(C(=O)C(=NN)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000006512611 570648171 /nfs/dbraw/zinc/64/81/71/570648171.db2.gz WZZDCVFKWCYXCM-UIDRDQRISA-N 0 3 371.227 3.792 40 30 FHEBHN CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@@H](O)[C@H](C)O ZINC000263583517 571277986 /nfs/dbraw/zinc/27/79/86/571277986.db2.gz GNLNRQZETOCIRZ-LTNMTGGOSA-N 0 3 373.578 3.648 40 30 FHEBHN C=CCN1CCC[C@@](C[C@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019530055 571304066 /nfs/dbraw/zinc/30/40/66/571304066.db2.gz XUCVLPVQZZMZCF-NQIIRXRSSA-N 0 3 374.456 3.540 40 30 FHEBHN N#CCc1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 ZINC000038849863 526484350 /nfs/dbraw/zinc/48/43/50/526484350.db2.gz VHECHNKSJRALSU-SFHVURJKSA-N 0 3 351.425 3.742 40 30 FHEBHN C=CCN(c1ccc(CNCc2ccc(Cl)cc2)cc1)S(C)(=O)=O ZINC000011117873 571116928 /nfs/dbraw/zinc/11/69/28/571116928.db2.gz ZSPWWOOPXUOUBX-UHFFFAOYSA-N 0 3 364.898 3.582 40 30 FHEBHN COc1c2c(cc3c1[C@H](C/C(=N\O)c1ccc(C)cc1)N(C)CC3)OCO2 ZINC000020113167 944573940 /nfs/dbraw/zinc/57/39/40/944573940.db2.gz MVDDOMAAIMLAQN-JMMZKRSASA-N 0 3 368.433 3.530 40 30 FHEBHN COc1ccccc1-c1nnc([C@H]2CCN(Cc3cccc(C#N)c3)C2)o1 ZINC000049169996 209334101 /nfs/dbraw/zinc/33/41/01/209334101.db2.gz QNXKLVSGMDNJQK-KRWDZBQOSA-N 0 3 360.417 3.606 40 30 biogenic,in-vitro FHEBHN C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCCC)C2 ZINC000049171878 560084192 /nfs/dbraw/zinc/08/41/92/560084192.db2.gz HLNPDZDFWBQODJ-OALUTQOASA-N 0 3 353.510 3.955 40 30 biogenic,in-vitro FHEBHN Cc1ccc(/C=C/C(=O)c2cc(CN(C)C)c([O-])c(C[NH+](C)C)c2)cc1 ZINC000016958806 570864048 /nfs/dbraw/zinc/86/40/48/570864048.db2.gz XKNNUKNWGSSCRT-ZHACJKMWSA-N 0 3 352.478 3.720 40 30 FHEBHN N#Cc1ccc(Nc2cccc(C3CCN(Cc4ccncc4)CC3)n2)cn1 ZINC000585293021 571126985 /nfs/dbraw/zinc/12/69/85/571126985.db2.gz BXCPVNCWKBQKAQ-UHFFFAOYSA-N 0 3 370.460 3.866 40 30 FHEBHN COc1cc(C(=O)C(C#N)c2nc3ccccc3s2)cc(OC)c1OC ZINC000001084623 571279501 /nfs/dbraw/zinc/27/95/01/571279501.db2.gz VHEYLBPWTNNRIV-LBPRGKRZSA-N 0 3 368.414 3.812 40 30 FHEBHN C=CCN1CCC[C@@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019530063 571304059 /nfs/dbraw/zinc/30/40/59/571304059.db2.gz VJZHJOLFHNJUOK-NQIIRXRSSA-N 0 3 374.456 3.540 40 30 FHEBHN O=C1C=C(NCCC[C@@H]2CCCN3CCCC[C@H]23)C(=O)c2ccccc21 ZINC000042921090 208296903 /nfs/dbraw/zinc/29/69/03/208296903.db2.gz OTIKYMAERVLSHD-OXQOHEQNSA-N 0 3 352.478 3.584 40 30 FHEBHN N#CC(C(=O)C(=NN)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000104285976 526504135 /nfs/dbraw/zinc/50/41/35/526504135.db2.gz WZZDCVFKWCYXCM-WPXJSCNMSA-N 0 3 371.227 3.792 40 30 FHEBHN Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1-c1ccncc1 ZINC000408590204 570567911 /nfs/dbraw/zinc/56/79/11/570567911.db2.gz GTCHJBIEVOKACI-CIAFOILYSA-N 0 3 350.378 3.948 40 30 FHEBHN C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cc1 ZINC000012219317 571117619 /nfs/dbraw/zinc/11/76/19/571117619.db2.gz SYNMSLJCEHGLDX-TYABSZSSSA-N 0 3 365.448 3.852 40 30 FHEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc21 ZINC000004305180 210103270 /nfs/dbraw/zinc/10/32/70/210103270.db2.gz LBXIBQQYUBUMMK-FRMGNDQPSA-N 0 3 366.461 3.744 40 30 FHEBHN CN(C)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000005722233 210637647 /nfs/dbraw/zinc/63/76/47/210637647.db2.gz UILSIXHPMXONEE-BMJUYKDLSA-N 0 3 374.484 3.517 40 30 FHEBHN C=CCN1CCC[C@](C[C@@H]2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1 ZINC000019530065 210155286 /nfs/dbraw/zinc/15/52/86/210155286.db2.gz IKDMKALNULPKOB-HRAATJIYSA-N 0 3 374.456 3.540 40 30 FHEBHN C=CCSc1nnc(NC(=O)C2CCN(Cc3ccccc3)CC2)s1 ZINC000223348041 570491225 /nfs/dbraw/zinc/49/12/25/570491225.db2.gz FSADEYFUURXHRZ-UHFFFAOYSA-N 0 3 374.535 3.667 40 30 FHEBHN CN(C)CCNc1nc(Nc2ccccc2C#N)cc(-c2ccccc2)n1 ZINC000242609818 571358331 /nfs/dbraw/zinc/35/83/31/571358331.db2.gz CLWTZSQVOOIADO-UHFFFAOYSA-N 0 3 358.449 3.732 40 30 FHEBHN CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NC1CC1)C2 ZINC000049171708 221020241 /nfs/dbraw/zinc/02/02/41/221020241.db2.gz URTYUMNYELKECL-PMACEKPBSA-N 0 3 363.505 3.545 40 30 biogenic,in-vitro FHEBHN CN(C)c1ccc(-c2nnc([C@H]3CCN(Cc4ccc(C#N)cc4)C3)o2)cc1 ZINC000049170188 221020865 /nfs/dbraw/zinc/02/08/65/221020865.db2.gz GLIBWDWARVNVQN-IBGZPJMESA-N 0 3 373.460 3.664 40 30 biogenic,in-vitro FHEBHN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](N)CO[C@H](O)[C@@H](C)O ZINC000100068163 222234371 /nfs/dbraw/zinc/23/43/71/222234371.db2.gz GNLNRQZETOCIRZ-FQVQSZBTSA-N 0 3 373.578 3.648 40 30 FHEBHN C=CCN1CCC[C@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019530061 571304029 /nfs/dbraw/zinc/30/40/29/571304029.db2.gz VJZHJOLFHNJUOK-WIYYLYMNSA-N 0 3 374.456 3.540 40 30 FHEBHN C=CCN1CCC[C@@](C[C@@H]2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1 ZINC000019530067 210157261 /nfs/dbraw/zinc/15/72/61/210157261.db2.gz IKDMKALNULPKOB-KKSFZXQISA-N 0 3 374.456 3.540 40 30 FHEBHN C=CCNC(=O)[C@@H]1Cc2cn(CC3CC3)c3cccc(c23)[C@H](CC(C)C)N1 ZINC000049171528 221020371 /nfs/dbraw/zinc/02/03/71/221020371.db2.gz UKTNKQQIOOIVIL-PMACEKPBSA-N 0 3 365.521 3.955 40 30 biogenic,in-vitro FHEBHN O=C1c2ccccc2C(=O)C(NCC[C@@H]2CCCN3CCCC[C@H]23)=C1Cl ZINC000104232741 222351991 /nfs/dbraw/zinc/35/19/91/222351991.db2.gz KHKZPCAJCDWDIV-WMLDXEAASA-N 0 3 372.896 3.760 40 30 FHEBHN O=C1c2ccccc2C(=O)C(NCC[C@H]2CCCN3CCCC[C@H]23)=C1Cl ZINC000104232745 222352551 /nfs/dbraw/zinc/35/25/51/222352551.db2.gz KHKZPCAJCDWDIV-RHSMWYFYSA-N 0 3 372.896 3.760 40 30 FHEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008300037 291074797 /nfs/dbraw/zinc/07/47/97/291074797.db2.gz GYURYUPRUBDRRG-KCQAQPDRSA-N 0 3 369.387 3.603 40 30 biogenic,in-vitro FHEBHN C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCC1CC1)C2 ZINC000049171833 221020077 /nfs/dbraw/zinc/02/00/77/221020077.db2.gz OQYMWESQKDOQRS-PMACEKPBSA-N 0 3 365.521 3.955 40 30 biogenic,in-vitro FHEBHN CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NC(C)C)C2 ZINC000049171720 221020282 /nfs/dbraw/zinc/02/02/82/221020282.db2.gz OKLNMOXAWDNBGE-PMACEKPBSA-N 0 3 365.521 3.791 40 30 biogenic,in-vitro FHEBHN Cc1ccc2cc(CC(C#N)C(=O)Nc3c(C)cccc3C)c(=O)[nH]c2c1 ZINC000000883124 219336603 /nfs/dbraw/zinc/33/66/03/219336603.db2.gz NNCOASOJNNBQIJ-GOSISDBHSA-N 0 3 359.429 3.774 40 30 FHEBHN Cc1cc2cc(CC(C#N)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C ZINC000000883083 219337182 /nfs/dbraw/zinc/33/71/82/219337182.db2.gz GQMIXBBWFGBZIM-MRXNPFEDSA-N 0 3 363.392 3.605 40 30 FHEBHN CN(Cc1ccco1)[C@@H]1CCC[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]21 ZINC000107746133 571318728 /nfs/dbraw/zinc/31/87/28/571318728.db2.gz GEGNLMGKHDZLLO-HMXCVIKNSA-N 0 3 363.461 3.524 40 30 FHEBHN C=CCNCc1cc2c(-c3cccc(F)c3)nn(-c3ccccc3)c2[nH]c1=O ZINC000012186504 210140432 /nfs/dbraw/zinc/14/04/32/210140432.db2.gz RTKCZXNVGGJQIA-UHFFFAOYSA-N 0 3 374.419 3.796 40 30 FHEBHN CN(C)CC(CN(C)C)C(=O)C=Cc1ccc(OCc2ccccc2)cc1 ZINC000001584560 524046710 /nfs/dbraw/zinc/04/67/10/524046710.db2.gz ZSEBEHIYUDUVEO-NTCAYCPXSA-N 0 3 366.505 3.587 40 30 FHEBHN C#CCOc1ccccc1CN1[C@@H]2CC[C@H]1CC(O)(c1ccccc1F)C2 ZINC000012219339 210140663 /nfs/dbraw/zinc/14/06/63/210140663.db2.gz JFDOWCHUCJOUET-LIMIJEPZSA-N 0 3 365.448 3.852 40 30 FHEBHN C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cc1 ZINC000012219321 210139831 /nfs/dbraw/zinc/13/98/31/210139831.db2.gz VQGQUXXOHUOLRP-LIMIJEPZSA-N 0 3 365.448 3.852 40 30 FHEBHN C#CCOc1cccc(CN2CCC[C@](O)(c3ccc(F)cc3)CC2)c1 ZINC000012188845 210138805 /nfs/dbraw/zinc/13/88/05/210138805.db2.gz HMCRTSWEMFFAKB-JOCHJYFZSA-N 0 3 353.437 3.711 40 30 FHEBHN CN(Cc1ccco1)[C@@H]1CCC[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]21 ZINC000096054600 222003604 /nfs/dbraw/zinc/00/36/04/222003604.db2.gz GEGNLMGKHDZLLO-SESVDKBCSA-N 0 3 363.461 3.524 40 30 FHEBHN CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO[C@H](O)[C@@H](C)O ZINC000100068166 222234532 /nfs/dbraw/zinc/23/45/32/222234532.db2.gz GNLNRQZETOCIRZ-YEIHFSJLSA-N 0 3 373.578 3.648 40 30 FHEBHN C=CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000006870254 263348070 /nfs/dbraw/zinc/34/80/70/263348070.db2.gz BPHLXDNYVPSVHN-UHFFFAOYSA-N 0 3 371.437 3.760 40 30 FHEBHN CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@H](O)[C@H](C)O ZINC000101657396 571310793 /nfs/dbraw/zinc/31/07/93/571310793.db2.gz GNLNRQZETOCIRZ-HJCKMWEQSA-N 0 3 373.578 3.648 40 30 FHEBHN C=CCN1CCC[C@@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019530051 220269725 /nfs/dbraw/zinc/26/97/25/220269725.db2.gz XUCVLPVQZZMZCF-RXVVDRJESA-N 0 3 374.456 3.540 40 30 FHEBHN CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCCC)C2 ZINC000049171740 221021224 /nfs/dbraw/zinc/02/12/24/221021224.db2.gz YPVJGDQFKXJQAO-PMACEKPBSA-N 0 3 365.521 3.792 40 30 biogenic,in-vitro FHEBHN CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@H](O)[C@@H](C)O ZINC000100068159 222234875 /nfs/dbraw/zinc/23/48/75/222234875.db2.gz GNLNRQZETOCIRZ-FPTCMKILSA-N 0 3 373.578 3.648 40 30 FHEBHN C=CCn1ncc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c1C ZINC000012344951 571118002 /nfs/dbraw/zinc/11/80/02/571118002.db2.gz CIENNDMRUBRJLT-WCRBZPEASA-N 0 3 355.457 3.531 40 30 FHEBHN C#CCOc1cccc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c1 ZINC000012219325 571118030 /nfs/dbraw/zinc/11/80/30/571118030.db2.gz MILWZOKYKIACDL-TYABSZSSSA-N 0 3 365.448 3.852 40 30 FHEBHN Cc1ccc(C)c2[nH]c(=O)c(CC(C#N)C(=O)Nc3ccc(F)cc3)cc12 ZINC000000883080 219336436 /nfs/dbraw/zinc/33/64/36/219336436.db2.gz NKVXSNWZHKZFIJ-HNNXBMFYSA-N 0 3 363.392 3.605 40 30 FHEBHN CN(C)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000001624174 524050488 /nfs/dbraw/zinc/05/04/88/524050488.db2.gz UILSIXHPMXONEE-KBNZVFGVSA-N 0 3 374.484 3.517 40 30 FHEBHN COc1ccc2c(c1)CC/C(=C\c1ccc(OCCN(C)C)cc1)C2=O ZINC000001611917 570502955 /nfs/dbraw/zinc/50/29/55/570502955.db2.gz AHJRMHKPTKWZDQ-NBVRZTHBSA-N 0 3 351.446 3.848 40 30 FHEBHN C=CCn1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c(C)n1 ZINC000012345342 571117929 /nfs/dbraw/zinc/11/79/29/571117929.db2.gz BWWLLJJLWNEWRW-WCRBZPEASA-N 0 3 355.457 3.531 40 30 FHEBHN O=[N+]([O-])c1ccc(N=NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000005773463 570635614 /nfs/dbraw/zinc/63/56/14/570635614.db2.gz SQCYJPMHFIXYGK-UHFFFAOYSA-N 0 3 369.381 3.567 40 30 FHEBHN CCCCN1CCC[C@@H]1CNC(=O)c1cc(C#N)c2ccccc2c1OC ZINC000001535916 571140418 /nfs/dbraw/zinc/14/04/18/571140418.db2.gz IDZASIQMRGPBCQ-QGZVFWFLSA-N 0 3 365.477 3.714 40 30 investigational FHEBHN CN(C)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000017196969 220210340 /nfs/dbraw/zinc/21/03/40/220210340.db2.gz UILSIXHPMXONEE-YHARCJFQSA-N 0 3 374.484 3.517 40 30 FHEBHN CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-] ZINC000018029479 220221627 /nfs/dbraw/zinc/22/16/27/220221627.db2.gz NIPPDMIFFPSYEF-SFHVURJKSA-N 0 3 360.369 3.752 40 30 FHEBHN C=CCN1CCC[C@](C[C@H]2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1 ZINC000019530069 571303929 /nfs/dbraw/zinc/30/39/29/571303929.db2.gz IKDMKALNULPKOB-IIBYNOLFSA-N 0 3 374.456 3.540 40 30 FHEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008300038 291074792 /nfs/dbraw/zinc/07/47/92/291074792.db2.gz FSIMFKLEKGKCLR-HEHGZKQESA-N 0 3 353.388 3.723 40 30 biogenic,in-vitro FHEBHN CN(C)Cc1cc(C(=O)/C=C\c2ccc(F)cc2)cc(C[NH+](C)C)c1[O-] ZINC000031870599 571056113 /nfs/dbraw/zinc/05/61/13/571056113.db2.gz FRKYDPHCHJZHHI-YFHOEESVSA-N 0 3 356.441 3.551 40 30 FHEBHN N#CCc1ccc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000009063580 571302745 /nfs/dbraw/zinc/30/27/45/571302745.db2.gz KUYYTEAUXOVOLY-UHFFFAOYSA-N 0 3 351.425 3.742 40 30 FHEBHN Cc1cc2cc(CC(C#N)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C ZINC000000883082 219336179 /nfs/dbraw/zinc/33/61/79/219336179.db2.gz GQMIXBBWFGBZIM-INIZCTEOSA-N 0 3 363.392 3.605 40 30 FHEBHN Cc1cccc(C)c1NC(=O)C(C#N)Cc1cc2cccc(C)c2[nH]c1=O ZINC000000883121 219336408 /nfs/dbraw/zinc/33/64/08/219336408.db2.gz QVPJGYQVXWJXGZ-GOSISDBHSA-N 0 3 359.429 3.774 40 30 FHEBHN C=CCSc1nnc(NC(=O)c2ccc(CN3CCCC3)cc2)s1 ZINC000223357976 519091104 /nfs/dbraw/zinc/09/11/04/519091104.db2.gz WVYWPMGWWFJRTI-UHFFFAOYSA-N 0 3 360.508 3.664 40 30 FHEBHN C#CCOc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cc1 ZINC000012219319 571117649 /nfs/dbraw/zinc/11/76/49/571117649.db2.gz PYWSSPWHKQFDSS-TYABSZSSSA-N 0 3 365.448 3.852 40 30 FHEBHN CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@@H](O)[C@@H](C)O ZINC000263583518 571278066 /nfs/dbraw/zinc/27/80/66/571278066.db2.gz GNLNRQZETOCIRZ-YMENAJNUSA-N 0 3 373.578 3.648 40 30 FHEBHN