smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCC[NH+](CCCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000104690620 557327831 /nfs/dbraw/zinc/32/78/31/557327831.db2.gz ZHZHTCCKNDKOQF-LVZFUZTISA-N 1 2 442.691 9.152 1 30 IKEFLO CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(C#N)ccc2[nH+]1 ZINC000000586068 562918242 /nfs/dbraw/zinc/91/82/42/562918242.db2.gz IGGLDYAOSSEPJI-UHFFFAOYSA-N 1 2 432.487 5.095 1 30 IKEFLO CCOc1ccc(-c2cc(C#N)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)cc1 ZINC000013559179 562993830 /nfs/dbraw/zinc/99/38/30/562993830.db2.gz RWTBJMBEVNIOKF-NDEPHWFRSA-N 1 2 448.526 5.535 1 30 IKEFLO CC(C)[C@](C#N)(CCCN1CC[NH+](CCOc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000022927288 563026079 /nfs/dbraw/zinc/02/60/79/563026079.db2.gz VRAWIBKOWMDZDE-AREMUKBSSA-N 1 2 440.031 5.234 1 30 IKEFLO N#CN=C(Nc1ccccc1Cl)N[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025981523 563027964 /nfs/dbraw/zinc/02/79/64/563027964.db2.gz ACAOPZLYWSCNHC-SFHVURJKSA-N 1 2 433.730 5.123 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(F)c(F)c1)c1ccc(C#N)cc1 ZINC000027706778 563045559 /nfs/dbraw/zinc/04/55/59/563045559.db2.gz GXYWBGKTKUECRM-SANMLTNESA-N 1 2 440.453 5.415 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc(Cl)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028350261 563053224 /nfs/dbraw/zinc/05/32/24/563053224.db2.gz PQXNLUZAJJXKFM-SANMLTNESA-N 1 2 427.935 6.227 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2cccc(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028358830 563053470 /nfs/dbraw/zinc/05/34/70/563053470.db2.gz GPMDCPXRMKPWIL-SANMLTNESA-N 1 2 427.935 6.227 1 30 IKEFLO Cc1c(Nc2ccccc2)cn2[nH+]cc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 ZINC000028568038 563058465 /nfs/dbraw/zinc/05/84/65/563058465.db2.gz ZZNUJYMCCNXOLH-UHFFFAOYSA-N 1 2 431.499 6.794 1 30 IKEFLO N#CC1(c2ccccc2F)CCC(CNc2[nH+]cccc2NC(=O)CC(F)(F)F)CC1 ZINC000028818988 563065032 /nfs/dbraw/zinc/06/50/32/563065032.db2.gz BNJMGZZJFFELEK-UHFFFAOYSA-N 1 2 434.437 5.175 1 30 IKEFLO N#CC1(c2ccc(F)cc2)CCC(CNc2[nH+]cccc2NC(=O)CC(F)(F)F)CC1 ZINC000028818992 563065120 /nfs/dbraw/zinc/06/51/20/563065120.db2.gz OPNGUKVSDCRTQO-UHFFFAOYSA-N 1 2 434.437 5.175 1 30 IKEFLO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Nc2cc[nH+]c3ccc4[nH]ccc4c23)cc1 ZINC000043068169 563118025 /nfs/dbraw/zinc/11/80/25/563118025.db2.gz KCWAIHACGFGXIS-KGVSQERTSA-N 1 2 434.455 6.264 1 30 IKEFLO CCCCCCCCCCCC1=[NH+]/C(=C\c2[nH]c(-c3cc4ccccc4[nH]3)cc2OC)C=C1 ZINC000043279081 563119786 /nfs/dbraw/zinc/11/97/86/563119786.db2.gz FVQQHNOFRMIZER-GFMRDNFCSA-N 1 2 443.635 8.444 1 30 IKEFLO CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc3c(c2)OCO3)[NH2+]1 ZINC000043574880 563120788 /nfs/dbraw/zinc/12/07/88/563120788.db2.gz WSCJDNVVWDTNCA-SQJMNOBHSA-N 1 2 448.673 5.936 1 30 IKEFLO CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc3c(c2)OCO3)[NH2+]1 ZINC000043574882 563120853 /nfs/dbraw/zinc/12/08/53/563120853.db2.gz WSCJDNVVWDTNCA-OFVILXPXSA-N 1 2 448.673 5.936 1 30 IKEFLO CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)c(OC)c2)[NH2+]1 ZINC000044086961 563121632 /nfs/dbraw/zinc/12/16/32/563121632.db2.gz PTULDGLHWZOHCF-GBXCKJPGSA-N 1 2 436.662 5.445 1 30 IKEFLO N#CCCN1CC[NH+](Cc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)CC1 ZINC000045201308 563124668 /nfs/dbraw/zinc/12/46/68/563124668.db2.gz QPDAKIJQWAUMPA-UHFFFAOYSA-N 1 2 439.538 5.067 1 30 IKEFLO COC(=O)[C@@H](Cc1c2ccccc2sc1-c1ccc(C#N)cc1)[NH2+]Cc1ccccc1 ZINC000045385843 563133828 /nfs/dbraw/zinc/13/38/28/563133828.db2.gz QCHLDZUCLDMKJC-HSZRJFAPSA-N 1 2 426.541 5.314 1 30 IKEFLO CCCCCCCCOc1ccc2c3cc[nH+]c(C)c3n(CCCc3ccccc3)c2c1 ZINC000049808130 563140267 /nfs/dbraw/zinc/14/02/67/563140267.db2.gz PLLSXPLBIRKYSA-UHFFFAOYSA-N 1 2 428.620 7.870 1 30 IKEFLO N#Cc1cccc(NC(=O)O/N=C(/[C@@H](Cn2cc[nH+]c2)C2CCCCC2)C2CCCCC2)c1 ZINC000058581956 563145067 /nfs/dbraw/zinc/14/50/67/563145067.db2.gz TWNCSWWUQKUZOR-HOTUONDNSA-N 1 2 447.583 6.136 1 30 IKEFLO Cc1c(Cc2ccccc2)[nH+]c(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1 ZINC000049089025 581092626 /nfs/dbraw/zinc/09/26/26/581092626.db2.gz FFHKPZZJXFWRFF-FOCLMDBBSA-N 1 2 437.543 5.211 1 30 IKEFLO COc1cccc(-c2cc(C#N)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013489574 562989849 /nfs/dbraw/zinc/98/98/49/562989849.db2.gz QQZYKSKGVSDVOW-MHZLTWQESA-N 1 2 434.499 5.145 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)c(-c2cccc(Cl)c2)n1)c1ccc(C#N)cc1 ZINC000013489593 562990008 /nfs/dbraw/zinc/99/00/08/562990008.db2.gz QXYYIUKVUKRLDO-RUZDIDTESA-N 1 2 439.906 5.185 1 30 IKEFLO CC[C@@]1(c2cccc(Oc3cc(Cn4cc[nH+]c4)ccc3C#N)c2)CCCCN(C(C)=O)C1 ZINC000013523459 562991445 /nfs/dbraw/zinc/99/14/45/562991445.db2.gz RPSVZMJVPOGOLG-HHHXNRCGSA-N 1 2 442.563 5.276 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(Cl)cc1-c1ccc(Cl)cc1)c1ccc(C#N)cc1 ZINC000013559157 562993738 /nfs/dbraw/zinc/99/37/38/562993738.db2.gz VFAFFWBKJDMJKB-VWLOTQADSA-N 1 2 448.353 6.572 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(Cl)cc1-c1ccc(Cl)cc1)c1ccc(C#N)cc1 ZINC000013559158 562993742 /nfs/dbraw/zinc/99/37/42/562993742.db2.gz VFAFFWBKJDMJKB-RUZDIDTESA-N 1 2 448.353 6.572 1 30 IKEFLO COc1cccc(-c2cc(C=O)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559200 562993772 /nfs/dbraw/zinc/99/37/72/562993772.db2.gz OBUCNJQMVYNQBD-HHHXNRCGSA-N 1 2 437.499 5.086 1 30 IKEFLO N#Cc1cnc2c(Cl)cc(NCCc3c[nH]c[nH+]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977387 563017151 /nfs/dbraw/zinc/01/71/51/563017151.db2.gz LZXQUGQUPHHSQR-UHFFFAOYSA-N 1 2 441.297 5.674 1 30 IKEFLO N#Cc1cnc2c(Cl)cc(NCCc3c[nH+]c[nH]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977387 563017153 /nfs/dbraw/zinc/01/71/53/563017153.db2.gz LZXQUGQUPHHSQR-UHFFFAOYSA-N 1 2 441.297 5.674 1 30 IKEFLO c1csc(NC(=NC2CCCCC2)Nc2cc(-c3ccccc3)[nH+]c3ccccc23)n1 ZINC000026149757 563028968 /nfs/dbraw/zinc/02/89/68/563028968.db2.gz SLKOIDPPRRTDAD-UHFFFAOYSA-N 1 2 427.577 6.380 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](C#Cc2cccc(C)c2)C1C(=O)OCC ZINC000026577577 563033809 /nfs/dbraw/zinc/03/38/09/563033809.db2.gz HLRZXAOZITUDQX-WWCBRRATSA-N 1 2 429.516 5.218 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](C#Cc2cccc(C)c2)C1C(=O)OCC ZINC000026577578 563033875 /nfs/dbraw/zinc/03/38/75/563033875.db2.gz HLRZXAOZITUDQX-NJGKLKBPSA-N 1 2 429.516 5.218 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](C#Cc2ccccc2)C1C(=O)OC(C)(C)C ZINC000026578137 563034013 /nfs/dbraw/zinc/03/40/13/563034013.db2.gz RGZOHEBUZCVHPO-ZGPNMMCTSA-N 1 2 443.543 5.688 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](C#Cc2ccccc2)C1C(=O)OC(C)(C)C ZINC000026578136 563034034 /nfs/dbraw/zinc/03/40/34/563034034.db2.gz RGZOHEBUZCVHPO-QRPHSONGSA-N 1 2 443.543 5.688 1 30 IKEFLO C/C(=N\O[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000027555686 563043711 /nfs/dbraw/zinc/04/37/11/563043711.db2.gz NHDOCTZGEPVVGC-BPDXMKQKSA-N 1 2 443.161 6.679 1 30 IKEFLO C/C(=N\O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000027555688 563043740 /nfs/dbraw/zinc/04/37/40/563043740.db2.gz NHDOCTZGEPVVGC-QZUPYORJSA-N 1 2 443.161 6.679 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2cccc3cccnc32)c2c[nH+]cn2C)ccc1C#N ZINC000028354359 563053293 /nfs/dbraw/zinc/05/32/93/563053293.db2.gz UUHYTJOZNUHCNO-GDLZYMKVSA-N 1 2 444.538 6.122 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc([N+](=O)[O-])cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028353925 563053301 /nfs/dbraw/zinc/05/33/01/563053301.db2.gz RCINQVGGOPIMBH-AREMUKBSSA-N 1 2 438.487 5.482 1 30 IKEFLO CCOc1ccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)cc2)cc1 ZINC000028383314 563054144 /nfs/dbraw/zinc/05/41/44/563054144.db2.gz GRKGCIUUSLKRTB-UHFFFAOYSA-N 1 2 448.526 5.457 1 30 IKEFLO CCOc1cccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)cc2)c1 ZINC000028383384 563054152 /nfs/dbraw/zinc/05/41/52/563054152.db2.gz LOJYBMUXZXMFRE-UHFFFAOYSA-N 1 2 448.526 5.457 1 30 IKEFLO CC(=O)c1ccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)cc2)cc1 ZINC000028385310 563054178 /nfs/dbraw/zinc/05/41/78/563054178.db2.gz IPMDCBSNZZSZSG-UHFFFAOYSA-N 1 2 446.510 5.261 1 30 IKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)nc1 ZINC000028392472 563054445 /nfs/dbraw/zinc/05/44/45/563054445.db2.gz QBRPDAWKEDPGHC-UHFFFAOYSA-N 1 2 439.906 5.107 1 30 IKEFLO COC(=O)c1cc(-c2ccc(Cl)cc2)n(/C(=[NH+]\c2ccc(OC)cc2)c2ccccc2)n1 ZINC000029312179 563077565 /nfs/dbraw/zinc/07/75/65/563077565.db2.gz MSVGKFBRUJUUCO-PNHLSOANSA-N 1 2 445.906 5.625 1 30 IKEFLO COC(=O)c1cc(-c2ccc(Cl)cc2)n(/C(=[NH+]\c2ccc(C)cc2)c2ccc(C)cc2)n1 ZINC000029317634 563077689 /nfs/dbraw/zinc/07/76/89/563077689.db2.gz WEHLZSZPUILSBP-FVDSYPCUSA-N 1 2 443.934 6.234 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1cc(C#N)ncc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029336749 563078272 /nfs/dbraw/zinc/07/82/72/563078272.db2.gz HKVTXPJKYGMKNK-VWLOTQADSA-N 1 2 439.906 5.185 1 30 IKEFLO CC[N@H+]1Cc2c([nH]c(=O)c(C#N)c2-c2ccc(Cl)cc2)C(=Cc2ccc(Cl)cc2)C1 ZINC000031905175 563083761 /nfs/dbraw/zinc/08/37/61/563083761.db2.gz AFARXCRPCNOSDQ-GZTJUZNOSA-N 1 2 436.342 6.009 1 30 IKEFLO CC[N@@H+]1Cc2c([nH]c(=O)c(C#N)c2-c2ccc(Cl)cc2)C(=Cc2ccc(Cl)cc2)C1 ZINC000031905175 563083762 /nfs/dbraw/zinc/08/37/62/563083762.db2.gz AFARXCRPCNOSDQ-GZTJUZNOSA-N 1 2 436.342 6.009 1 30 IKEFLO CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(Cc2ccc(C#N)cc2)c1=O ZINC000038142859 563096153 /nfs/dbraw/zinc/09/61/53/563096153.db2.gz SKWZIUGBFHCIDC-UHFFFAOYSA-N 1 2 449.558 5.167 1 30 IKEFLO COc1cc2c(cc1OC)C[N@@H+](C#CCN1c3ccccc3Sc3ccccc31)CC2 ZINC000040893259 563110186 /nfs/dbraw/zinc/11/01/86/563110186.db2.gz NCFFNEQRBZVDRB-UHFFFAOYSA-N 1 2 428.557 5.326 1 30 IKEFLO COc1cc2c(cc1OC)C[N@H+](C#CCN1c3ccccc3Sc3ccccc31)CC2 ZINC000040893259 563110188 /nfs/dbraw/zinc/11/01/88/563110188.db2.gz NCFFNEQRBZVDRB-UHFFFAOYSA-N 1 2 428.557 5.326 1 30 IKEFLO COc1ccccc1N1CC[NH+](C#CCN2c3ccccc3Sc3ccccc32)CC1 ZINC000040894330 563110260 /nfs/dbraw/zinc/11/02/60/563110260.db2.gz FUPLXCPCFHXZJA-UHFFFAOYSA-N 1 2 427.573 5.081 1 30 IKEFLO C[C@H](NC(=O)C(C)(C)Nc1cccc[nH+]1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 ZINC000045260335 563127722 /nfs/dbraw/zinc/12/77/22/563127722.db2.gz LVZGNYLALXQLCQ-FDDCHVKYSA-N 1 2 446.982 5.328 1 30 IKEFLO COC(=O)[C@H](Cc1c2ccccc2sc1-c1ccc(C#N)cc1)[NH2+]Cc1ccccc1 ZINC000045385847 563133830 /nfs/dbraw/zinc/13/38/30/563133830.db2.gz QCHLDZUCLDMKJC-QHCPKHFHSA-N 1 2 426.541 5.314 1 30 IKEFLO CCCCCCCCCCc1cn(CCn2nc(-c3ccccc3)c3c2nc[nH+]c3N)nn1 ZINC000066097610 563157955 /nfs/dbraw/zinc/15/79/55/563157955.db2.gz DTRVRWVUPRTIEN-UHFFFAOYSA-N 1 2 446.603 5.050 1 30 IKEFLO C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@H]1n1cc[nH+]c1 ZINC000066101559 563158412 /nfs/dbraw/zinc/15/84/12/563158412.db2.gz GSSRHUQSZRAIFE-SCNRIBLKSA-N 1 2 436.726 5.786 1 30 IKEFLO O=C(/C=C/c1ccc(-n2cc[nH+]c2)cc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000072178554 563166275 /nfs/dbraw/zinc/16/62/75/563166275.db2.gz MEUZUVCZMYVHNO-KGVSQERTSA-N 1 2 449.337 6.654 1 30 IKEFLO O=C(O/N=C(\Cn1cc[nH+]c1)c1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1 ZINC000084741378 563179078 /nfs/dbraw/zinc/17/90/78/563179078.db2.gz TXTHIANAENZDDR-KDJFERLWSA-N 1 2 431.495 5.965 1 30 IKEFLO Cn1c[nH+]cc1CN(C(=O)c1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489058 562989820 /nfs/dbraw/zinc/98/98/20/562989820.db2.gz KQXDJQMJSLGBDM-UHFFFAOYSA-N 1 2 442.522 5.959 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1/C=C/c1ccccn1)c1ccc(C#N)cc1 ZINC000013554089 562993038 /nfs/dbraw/zinc/99/30/38/562993038.db2.gz MASXKDVYFMKYRW-ZPIZUECNSA-N 1 2 431.499 5.035 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013559156 562993799 /nfs/dbraw/zinc/99/37/99/562993799.db2.gz BHZQJRLCCBRETP-RUZDIDTESA-N 1 2 448.353 6.572 1 30 IKEFLO CCOc1cccc(-c2cc(C#N)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559173 562993823 /nfs/dbraw/zinc/99/38/23/562993823.db2.gz DQULASPPLJLHJJ-NDEPHWFRSA-N 1 2 448.526 5.535 1 30 IKEFLO CCOc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559174 562993837 /nfs/dbraw/zinc/99/38/37/562993837.db2.gz DQULASPPLJLHJJ-MUUNZHRXSA-N 1 2 448.526 5.535 1 30 IKEFLO O=C(C#CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(-c2ccccc2)c1 ZINC000013734693 563002270 /nfs/dbraw/zinc/00/22/70/563002270.db2.gz IGTNXKKNTHRVBZ-UHFFFAOYSA-N 1 2 429.947 5.177 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)SCC)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026576666 563033756 /nfs/dbraw/zinc/03/37/56/563033756.db2.gz LTYFMANTRJNYFG-MUTZGBHFSA-N 1 2 431.557 5.626 1 30 IKEFLO CCCOc1ccc2c(c1)C(=NCCc1ccc(F)cc1)NC2=[NH+]CCc1ccc(F)cc1 ZINC000026675171 563035425 /nfs/dbraw/zinc/03/54/25/563035425.db2.gz XIIOCBXTCCGZHB-UHFFFAOYSA-N 1 2 447.529 5.335 1 30 IKEFLO CCCCN(Cc1cn(Cc2ccc(C#N)cc2)c[nH+]1)c1ccc(Oc2ccccc2)cc1 ZINC000026986971 563038600 /nfs/dbraw/zinc/03/86/00/563038600.db2.gz IYMLCTXRSPGUAK-UHFFFAOYSA-N 1 2 436.559 6.402 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc(C(C)C)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028337684 563052784 /nfs/dbraw/zinc/05/27/84/563052784.db2.gz WDWQTILKTDXQON-GDLZYMKVSA-N 1 2 435.571 6.697 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc3ccccc3c2)c2c[nH+]cn2C)ccc1C#N ZINC000028353127 563053287 /nfs/dbraw/zinc/05/32/87/563053287.db2.gz LXHOIODOXUAYAA-SSEXGKCCSA-N 1 2 443.550 6.727 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2cccc3cccnc32)c2c[nH+]cn2C)ccc1C#N ZINC000028354368 563053295 /nfs/dbraw/zinc/05/32/95/563053295.db2.gz UUHYTJOZNUHCNO-LJAQVGFWSA-N 1 2 444.538 6.122 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2cccc(Cl)c2)c2c[nH+]cn2C)ccc1C#N ZINC000028358825 563053463 /nfs/dbraw/zinc/05/34/63/563053463.db2.gz GPMDCPXRMKPWIL-AREMUKBSSA-N 1 2 427.935 6.227 1 30 IKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1 ZINC000028389928 563054357 /nfs/dbraw/zinc/05/43/57/563054357.db2.gz JQBCZQXINWOHEL-UHFFFAOYSA-N 1 2 438.918 5.712 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1cc(C#N)ncc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000029336753 563078259 /nfs/dbraw/zinc/07/82/59/563078259.db2.gz HKVTXPJKYGMKNK-RUZDIDTESA-N 1 2 439.906 5.185 1 30 IKEFLO COc1cc2[nH+]cn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C#N)s3)c2cc1OC ZINC000035998102 563090726 /nfs/dbraw/zinc/09/07/26/563090726.db2.gz BZBMOPSPBONMHV-CYBMUJFWSA-N 1 2 439.924 5.769 1 30 IKEFLO CCCCCCCCSc1nc(Cc2cn(Cc3ccc(C(=O)OC)cc3)c[nH+]2)c[nH]1 ZINC000036286639 563092541 /nfs/dbraw/zinc/09/25/41/563092541.db2.gz WXOCADJWSDVPTI-UHFFFAOYSA-N 1 2 440.613 5.485 1 30 IKEFLO Cc1cccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2C#Cc2c[nH+]cn2C)c1 ZINC000036388954 563094963 /nfs/dbraw/zinc/09/49/63/563094963.db2.gz CINQGHCJYCAIER-UHFFFAOYSA-N 1 2 432.479 5.937 3 30 IKEFLO CCCCCCCCCCCCCCCC1=[NH+]/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)C=C1 ZINC000043278800 563119782 /nfs/dbraw/zinc/11/97/82/563119782.db2.gz HEXCGDDUHIJZKC-LVWGJNHUSA-N 1 2 449.683 8.851 1 30 IKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(N)cc2)[NH2+]1 ZINC000044086902 563121595 /nfs/dbraw/zinc/12/15/95/563121595.db2.gz ODHBIEPBRQDYCB-AHWVRZQESA-N 1 2 447.733 6.570 1 30 IKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(N)cc2)[NH2+]1 ZINC000044086898 563121664 /nfs/dbraw/zinc/12/16/64/563121664.db2.gz ODHBIEPBRQDYCB-AZGAKELHSA-N 1 2 447.733 6.570 1 30 IKEFLO CCCCCCCCCCCCCC[C@H](C[NH2+]CC(=O)OCC)NC(=O)OC(C)(C)C ZINC000044265409 563121840 /nfs/dbraw/zinc/12/18/40/563121840.db2.gz KSYTXIPCXZXMFZ-JOCHJYFZSA-N 1 2 442.685 6.124 1 30 IKEFLO N#CCCN1CC[NH+](Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)CC1 ZINC000045201419 563124676 /nfs/dbraw/zinc/12/46/76/563124676.db2.gz GRTQJAGAKGVWBC-UHFFFAOYSA-N 1 2 445.567 5.129 1 30 IKEFLO COc1ccc(OC)c(/C=C/C(=O)c2ccc(Nc3cc[nH+]c4cc(Cl)ccc34)cc2)c1 ZINC000045496084 563134422 /nfs/dbraw/zinc/13/44/22/563134422.db2.gz JJXBNJWTVBSLSF-VZUCSPMQSA-N 1 2 444.918 6.545 1 30 IKEFLO CCCCCCCCCCCC[N@H+]1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C1 ZINC000049761857 563139233 /nfs/dbraw/zinc/13/92/33/563139233.db2.gz WOFCSDDMWYVYFX-HSZRJFAPSA-N 1 2 430.633 5.366 1 30 IKEFLO CCCCCCCCCCCC[N@@H+]1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C1 ZINC000049761857 563139234 /nfs/dbraw/zinc/13/92/34/563139234.db2.gz WOFCSDDMWYVYFX-HSZRJFAPSA-N 1 2 430.633 5.366 1 30 IKEFLO O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000072178040 563166194 /nfs/dbraw/zinc/16/61/94/563166194.db2.gz GKEBXUKKTIVZKK-KGVSQERTSA-N 1 2 449.337 6.654 1 30 IKEFLO COc1ccccc1Cc1c(-c2ccc(C#N)cc2)[nH+]c2c(C)cc(Br)cn12 ZINC000095605193 563193870 /nfs/dbraw/zinc/19/38/70/563193870.db2.gz MFYWOGVRNBOVQN-UHFFFAOYSA-N 1 2 432.321 5.543 3 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)nc1 ZINC000013489576 562989912 /nfs/dbraw/zinc/98/99/12/562989912.db2.gz GTZYFRCYXBCPDJ-VWLOTQADSA-N 1 2 439.906 5.185 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ncc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489604 562989981 /nfs/dbraw/zinc/98/99/81/562989981.db2.gz QMHTYBBGJXNNQH-VWLOTQADSA-N 1 2 439.906 5.185 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)nc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489613 562989993 /nfs/dbraw/zinc/98/99/93/562989993.db2.gz DYDSFPPSNIDLGG-RUZDIDTESA-N 1 2 439.906 5.185 1 30 IKEFLO CC[C@]1(c2cccc(Oc3cc(Cn4cc[nH+]c4)ccc3C#N)c2)CCCCN(C(C)=O)C1 ZINC000013523463 562991457 /nfs/dbraw/zinc/99/14/57/562991457.db2.gz RPSVZMJVPOGOLG-MHZLTWQESA-N 1 2 442.563 5.276 1 30 IKEFLO COc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(Cl)cc2)c1 ZINC000013559202 562993761 /nfs/dbraw/zinc/99/37/61/562993761.db2.gz RLZVOOZNHGISPG-AREMUKBSSA-N 1 2 443.934 5.927 1 30 IKEFLO COc1ccc(-c2cc(C#N)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)cc1 ZINC000013559178 562993784 /nfs/dbraw/zinc/99/37/84/562993784.db2.gz DRIXLVGOZDWKFA-HHHXNRCGSA-N 1 2 434.499 5.145 1 30 IKEFLO COCc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559176 562993810 /nfs/dbraw/zinc/99/38/10/562993810.db2.gz AIOFERITDFXPBZ-MUUNZHRXSA-N 1 2 448.526 5.283 1 30 IKEFLO CCOc1ccc(-c2cc(C#N)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)cc1 ZINC000013559180 562993834 /nfs/dbraw/zinc/99/38/34/562993834.db2.gz RWTBJMBEVNIOKF-MUUNZHRXSA-N 1 2 448.526 5.535 1 30 IKEFLO CCOC(=O)CCCCO/N=C(/[C@@H](Cc1ccccc1)n1cc[nH+]c1)C1CCCCC1 ZINC000013738933 563002940 /nfs/dbraw/zinc/00/29/40/563002940.db2.gz SSQTYYCKNNMROC-BYWRHQNTSA-N 1 2 425.573 5.353 1 30 IKEFLO Clc1ccc(/C=N/O[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000027552069 563043454 /nfs/dbraw/zinc/04/34/54/563043454.db2.gz WSDOSWPGKAIEHR-GWANWOLASA-N 1 2 429.134 6.289 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc(C(C)(C)C)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028339408 563052792 /nfs/dbraw/zinc/05/27/92/563052792.db2.gz WHFYZZVSYIZSOE-GDLZYMKVSA-N 1 2 449.598 6.871 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccc(Cl)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028350253 563053131 /nfs/dbraw/zinc/05/31/31/563053131.db2.gz PQXNLUZAJJXKFM-AREMUKBSSA-N 1 2 427.935 6.227 1 30 IKEFLO N#Cc1ccc(Cn2c[nH+]cc2COc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1 ZINC000028361470 563053446 /nfs/dbraw/zinc/05/34/46/563053446.db2.gz LJYLMJCEAKXMGD-UHFFFAOYSA-N 1 2 434.326 6.356 1 30 IKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2cnc(C#N)cc2-c2cccc(Cl)c2)cc1 ZINC000028392657 563054453 /nfs/dbraw/zinc/05/44/53/563054453.db2.gz KPRLSDQQGNENQJ-UHFFFAOYSA-N 1 2 439.906 5.107 1 30 IKEFLO N#Cc1ccc(Cn2c[nH+]cc2COc2ccc(C#N)c(-c3cccc4ccccc43)c2)cc1 ZINC000028391792 563054474 /nfs/dbraw/zinc/05/44/74/563054474.db2.gz IHOOEJUNONOSPR-UHFFFAOYSA-N 1 2 440.506 6.074 1 30 IKEFLO N#CC1(c2cccc(F)c2)CCC(CNc2[nH+]cccc2NC(=O)CC(F)(F)F)CC1 ZINC000028818990 563065078 /nfs/dbraw/zinc/06/50/78/563065078.db2.gz KINFYPLEHVOHBB-UHFFFAOYSA-N 1 2 434.437 5.175 1 30 IKEFLO Cc1ccccc1NC(=NC#N)N1CC[N@H+](Cc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000040394860 563100575 /nfs/dbraw/zinc/10/05/75/563100575.db2.gz UOCNLBMTDJNNOQ-VWLOTQADSA-N 1 2 443.982 5.457 1 30 IKEFLO Cc1ccccc1NC(=NC#N)N1CC[N@@H+](Cc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000040394860 563100577 /nfs/dbraw/zinc/10/05/77/563100577.db2.gz UOCNLBMTDJNNOQ-VWLOTQADSA-N 1 2 443.982 5.457 1 30 IKEFLO Clc1ccc2c(c1)N(CC#C[NH+]1CCN(c3ccccc3)CC1)c1ccccc1S2 ZINC000040892863 563110061 /nfs/dbraw/zinc/11/00/61/563110061.db2.gz KVOVZMSDLSTVGF-UHFFFAOYSA-N 1 2 431.992 5.726 1 30 IKEFLO N#Cc1ccc(NCc2c[nH+]cn2Cc2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 ZINC000040976171 563115392 /nfs/dbraw/zinc/11/53/92/563115392.db2.gz UMIUOKIHSMYBSU-UHFFFAOYSA-N 1 2 440.550 6.749 1 30 IKEFLO CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000043569712 563120798 /nfs/dbraw/zinc/12/07/98/563120798.db2.gz KNBOUTIQZFCLKR-LADGPHEKSA-N 1 2 433.662 5.386 1 30 IKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2)[NH2+]1 ZINC000043574587 563120861 /nfs/dbraw/zinc/12/08/61/563120861.db2.gz VWGVIYMTYMZHBI-AHWVRZQESA-N 1 2 432.718 6.988 1 30 IKEFLO CCCCCCCCCCCC1=[NH+]C(=Cc2[nH]c(-c3ccc(C(C)=O)[nH]3)cc2OC)C=C1 ZINC000043833841 563121381 /nfs/dbraw/zinc/12/13/81/563121381.db2.gz KSPHCDJYBCCWTJ-PYCFMQQDSA-N 1 2 435.612 7.494 1 30 IKEFLO CC[C@H]([NH+]=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc(C#N)cc1O)c1ccccc1 ZINC000045193346 563124076 /nfs/dbraw/zinc/12/40/76/563124076.db2.gz QBPDZXGCPWJHFW-SANMLTNESA-N 1 2 446.554 6.962 1 30 IKEFLO CCCCN(CCCC)C(Nc1cccc(Cl)c1Cl)=[NH+]c1ccc(C#N)cc1O ZINC000052996085 563140903 /nfs/dbraw/zinc/14/09/03/563140903.db2.gz BDSJCLSFDUARDQ-UHFFFAOYSA-N 1 2 433.383 6.572 1 30 IKEFLO C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@@H]1n1cc[nH+]c1 ZINC000066101563 563158386 /nfs/dbraw/zinc/15/83/86/563158386.db2.gz GSSRHUQSZRAIFE-JWAKRVLXSA-N 1 2 436.726 5.786 1 30 IKEFLO C=CC[NH+]1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc3oc4ccccc4c3c2)CC1 ZINC000072185638 563168080 /nfs/dbraw/zinc/16/80/80/563168080.db2.gz DGMQCSMDAARKSX-FVDSYPCUSA-N 1 2 442.519 5.021 1 30 IKEFLO Cn1c[nH+]cc1CN(Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013489057 562989780 /nfs/dbraw/zinc/98/97/80/562989780.db2.gz RAHJVTVWCZJSBE-UHFFFAOYSA-N 1 2 428.539 6.319 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)c(-c2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 ZINC000013489601 562989971 /nfs/dbraw/zinc/98/99/71/562989971.db2.gz JRBAIZPPQGWCJN-RUZDIDTESA-N 1 2 439.906 5.185 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ncc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489605 562989975 /nfs/dbraw/zinc/98/99/75/562989975.db2.gz QMHTYBBGJXNNQH-RUZDIDTESA-N 1 2 439.906 5.185 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)nc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013489612 562989997 /nfs/dbraw/zinc/98/99/97/562989997.db2.gz DYDSFPPSNIDLGG-VWLOTQADSA-N 1 2 439.906 5.185 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)c(-c2cccc(Cl)c2)n1)c1ccc(C#N)cc1 ZINC000013489592 562990010 /nfs/dbraw/zinc/99/00/10/562990010.db2.gz QXYYIUKVUKRLDO-VWLOTQADSA-N 1 2 439.906 5.185 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1ccc(C#N)cc1)c1ccc(C#N)cc1 ZINC000013554097 562993071 /nfs/dbraw/zinc/99/30/71/562993071.db2.gz XEYVAVWLDJJMQX-HHHXNRCGSA-N 1 2 429.483 5.008 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(C#N)cc1)c1ccc(C#N)cc1 ZINC000013554096 562993076 /nfs/dbraw/zinc/99/30/76/562993076.db2.gz XEYVAVWLDJJMQX-MHZLTWQESA-N 1 2 429.483 5.008 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1 ZINC000013559186 562993752 /nfs/dbraw/zinc/99/37/52/562993752.db2.gz DNZCLSGCKHYXMM-AREMUKBSSA-N 1 2 440.453 5.415 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1 ZINC000013559185 562993768 /nfs/dbraw/zinc/99/37/68/562993768.db2.gz DNZCLSGCKHYXMM-SANMLTNESA-N 1 2 440.453 5.415 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013559155 562993787 /nfs/dbraw/zinc/99/37/87/562993787.db2.gz BHZQJRLCCBRETP-VWLOTQADSA-N 1 2 448.353 6.572 1 30 IKEFLO COc1ccc(-c2cc(C#N)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)cc1 ZINC000013559177 562993792 /nfs/dbraw/zinc/99/37/92/562993792.db2.gz DRIXLVGOZDWKFA-MHZLTWQESA-N 1 2 434.499 5.145 1 30 IKEFLO COc1cccc(-c2cc(C=O)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559199 562993803 /nfs/dbraw/zinc/99/38/03/562993803.db2.gz OBUCNJQMVYNQBD-MHZLTWQESA-N 1 2 437.499 5.086 1 30 IKEFLO COc1cccc(-c2cc(Cl)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559159 562993806 /nfs/dbraw/zinc/99/38/06/562993806.db2.gz XLJZOXQSQVYZNS-SANMLTNESA-N 1 2 443.934 5.927 1 30 IKEFLO COc1ccc(-c2nc(NC(=[NH2+])NC3CCCCC3)sc2-c2ccc(OC)cc2)cc1 ZINC000013735792 563002327 /nfs/dbraw/zinc/00/23/27/563002327.db2.gz DZOOICCCYHXCMR-UHFFFAOYSA-N 1 2 436.581 5.363 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)SCC)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026576667 563033716 /nfs/dbraw/zinc/03/37/16/563033716.db2.gz LTYFMANTRJNYFG-QTANXNOISA-N 1 2 431.557 5.626 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OC(C)(C)C)[C@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026578019 563033925 /nfs/dbraw/zinc/03/39/25/563033925.db2.gz VTVFRXLORHVHKL-NJGKLKBPSA-N 1 2 443.543 5.688 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccccc2Cl)c2c[nH+]cn2C)ccc1C#N ZINC000028332287 563052562 /nfs/dbraw/zinc/05/25/62/563052562.db2.gz XIHMOUPBKFXSGX-SANMLTNESA-N 1 2 427.935 6.227 1 30 IKEFLO Cc1ccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)cc2)cc1C ZINC000028363562 563053549 /nfs/dbraw/zinc/05/35/49/563053549.db2.gz SLTNNJBBASOAGZ-UHFFFAOYSA-N 1 2 432.527 5.675 1 30 IKEFLO C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cc[nH+]c4)ccc2-3)cs1)COc1ccccc1 ZINC000028641792 563060370 /nfs/dbraw/zinc/06/03/70/563060370.db2.gz SKZURSUEKLJOJT-UHFFFAOYSA-N 1 2 448.551 5.385 1 30 IKEFLO C(#Cc1cc(-c2[nH]nc3c2Cc2cc(Cn4cc[nH+]c4)ccc2-3)cs1)COc1ccccc1 ZINC000028641792 563060371 /nfs/dbraw/zinc/06/03/71/563060371.db2.gz SKZURSUEKLJOJT-UHFFFAOYSA-N 1 2 448.551 5.385 1 30 IKEFLO N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1-n1cc[nH+]c1 ZINC000028902990 563069190 /nfs/dbraw/zinc/06/91/90/563069190.db2.gz QJDJPGDIOUXVEC-UHFFFAOYSA-N 1 2 425.706 6.433 1 30 IKEFLO O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc(Cl)ccc1NC3=[NH+]Cc1ccccc1 ZINC000036383124 563094222 /nfs/dbraw/zinc/09/42/22/563094222.db2.gz FOMNIFVMMBZRAC-KUNMLRRUSA-N 1 2 448.998 5.326 3 30 IKEFLO COc1cccc(/C=C/C(=O)c2ccc(Nc3cc[nH+]c4cc(Cl)ccc34)cc2)c1OC ZINC000040424082 563102855 /nfs/dbraw/zinc/10/28/55/563102855.db2.gz XTPKEMSZMDYCHB-MDWZMJQESA-N 1 2 444.918 6.545 1 30 IKEFLO Clc1cccc(CO/N=C2/c3cccc(Br)c3CC[C@H]2Cn2cc[nH+]c2)c1 ZINC000040918039 563111678 /nfs/dbraw/zinc/11/16/78/563111678.db2.gz WBKWECCRTHPSCY-WDGPBFJASA-N 1 2 444.760 5.483 1 30 IKEFLO CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)[NH2+]1 ZINC000043569714 563120818 /nfs/dbraw/zinc/12/08/18/563120818.db2.gz KNBOUTIQZFCLKR-UPVQGACJSA-N 1 2 433.662 5.386 1 30 IKEFLO CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(OC)c(OC)c2)[NH2+]1 ZINC000044086964 563121591 /nfs/dbraw/zinc/12/15/91/563121591.db2.gz PTULDGLHWZOHCF-RDPSFJRHSA-N 1 2 436.662 5.445 1 30 IKEFLO CCCCCCCCCCCCCC[C@@H](C[NH2+]CC(=O)OCC)NC(=O)OC(C)(C)C ZINC000044265405 563121786 /nfs/dbraw/zinc/12/17/86/563121786.db2.gz KSYTXIPCXZXMFZ-QFIPXVFZSA-N 1 2 442.685 6.124 1 30 IKEFLO CCCCC[C@H](C)[NH+]=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br ZINC000045335593 563131293 /nfs/dbraw/zinc/13/12/93/563131293.db2.gz MPXCSUUBWISUOQ-AWEZNQCLSA-N 1 2 449.349 5.912 1 30 IKEFLO C=C1CCCC[C@H]1OC[C@H](Cc1c[nH]c[nH+]1)Nc1nccc(-c2ccc3ccccc3c2)n1 ZINC000045348910 563132056 /nfs/dbraw/zinc/13/20/56/563132056.db2.gz KDUYNYLRCOOGMN-AZGAKELHSA-N 1 2 439.563 5.559 1 30 IKEFLO C=C1CCCC[C@H]1OC[C@H](Cc1c[nH+]c[nH]1)Nc1nccc(-c2ccc3ccccc3c2)n1 ZINC000045348910 563132058 /nfs/dbraw/zinc/13/20/58/563132058.db2.gz KDUYNYLRCOOGMN-AZGAKELHSA-N 1 2 439.563 5.559 1 30 IKEFLO C[N@@H+]1CCc2nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000053294142 563141710 /nfs/dbraw/zinc/14/17/10/563141710.db2.gz TXSFZALDGGIYJG-UHFFFAOYSA-N 1 2 439.993 5.298 1 30 IKEFLO C[N@H+]1CCc2nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000053294142 563141711 /nfs/dbraw/zinc/14/17/11/563141711.db2.gz TXSFZALDGGIYJG-UHFFFAOYSA-N 1 2 439.993 5.298 1 30 IKEFLO C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@@H]1n1cc[nH+]c1 ZINC000066101561 563158357 /nfs/dbraw/zinc/15/83/57/563158357.db2.gz GSSRHUQSZRAIFE-IJJWJZOASA-N 1 2 436.726 5.786 1 30 IKEFLO C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccc(Cl)cc2Cl)[C@H]1n1cc[nH+]c1 ZINC000066101556 563158379 /nfs/dbraw/zinc/15/83/79/563158379.db2.gz GSSRHUQSZRAIFE-JROFUFRQSA-N 1 2 436.726 5.786 1 30 IKEFLO Cc1cc2[nH+]c(-c3ccc(C#N)cc3)c(Cc3cccc(F)c3)n2c(C)c1Br ZINC000072139907 563164411 /nfs/dbraw/zinc/16/44/11/563164411.db2.gz GYKNHNFACLKLAB-UHFFFAOYSA-N 1 2 434.312 5.982 3 30 IKEFLO O=C(c1ccc(F)cc1)n1cc(/C=C2\C[N@H+](Cc3ccccc3)CCC2=O)c2ccccc21 ZINC000013470151 562987692 /nfs/dbraw/zinc/98/76/92/562987692.db2.gz GLEONCLZLVCZNV-XQNSMLJCSA-N 1 2 438.502 5.327 1 30 IKEFLO O=C(c1ccc(F)cc1)n1cc(/C=C2\C[N@@H+](Cc3ccccc3)CCC2=O)c2ccccc21 ZINC000013470151 562987693 /nfs/dbraw/zinc/98/76/93/562987693.db2.gz GLEONCLZLVCZNV-XQNSMLJCSA-N 1 2 438.502 5.327 1 30 IKEFLO N#Cc1ccc(C(=O)n2cc(/C=C3\C[N@H+](Cc4ccccc4)CCC3=O)c3ccccc32)cc1 ZINC000013470153 562987698 /nfs/dbraw/zinc/98/76/98/562987698.db2.gz RWIYQHBETNJUES-PCLIKHOPSA-N 1 2 445.522 5.060 1 30 IKEFLO N#Cc1ccc(C(=O)n2cc(/C=C3\C[N@@H+](Cc4ccccc4)CCC3=O)c3ccccc32)cc1 ZINC000013470153 562987699 /nfs/dbraw/zinc/98/76/99/562987699.db2.gz RWIYQHBETNJUES-PCLIKHOPSA-N 1 2 445.522 5.060 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)nc1 ZINC000013489577 562989865 /nfs/dbraw/zinc/98/98/65/562989865.db2.gz GTZYFRCYXBCPDJ-RUZDIDTESA-N 1 2 439.906 5.185 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1/C=C/c1ccccn1)c1ccc(C#N)cc1 ZINC000013554088 562993058 /nfs/dbraw/zinc/99/30/58/562993058.db2.gz MASXKDVYFMKYRW-RTHIIRHPSA-N 1 2 431.499 5.035 1 30 IKEFLO COc1cccc(-c2cc(Cl)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559160 562993777 /nfs/dbraw/zinc/99/37/77/562993777.db2.gz XLJZOXQSQVYZNS-AREMUKBSSA-N 1 2 443.934 5.927 1 30 IKEFLO COCc1cccc(-c2cc(C#N)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013559175 562993796 /nfs/dbraw/zinc/99/37/96/562993796.db2.gz AIOFERITDFXPBZ-NDEPHWFRSA-N 1 2 448.526 5.283 1 30 IKEFLO CC(=O)c1cc(NCc2c[nH+]c[nH]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977373 563017092 /nfs/dbraw/zinc/01/70/92/563017092.db2.gz FYBDFTOKGKWXLM-UHFFFAOYSA-N 1 2 434.862 5.180 1 30 IKEFLO CC(=O)c1cc(NCc2c[nH]c[nH+]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977373 563017094 /nfs/dbraw/zinc/01/70/94/563017094.db2.gz FYBDFTOKGKWXLM-UHFFFAOYSA-N 1 2 434.862 5.180 1 30 IKEFLO CC(C)[C@@](C#N)(CCCN1CC[NH+](CCOc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000022927291 563026085 /nfs/dbraw/zinc/02/60/85/563026085.db2.gz VRAWIBKOWMDZDE-SANMLTNESA-N 1 2 440.031 5.234 1 30 IKEFLO N#CN=C(Nc1ccc(Cl)cc1)N[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025979194 563027957 /nfs/dbraw/zinc/02/79/57/563027957.db2.gz LVVNRRUXDJPRFW-GOSISDBHSA-N 1 2 433.730 5.123 1 30 IKEFLO N#CN=C(Nc1ccc(Cl)cc1)N[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025979186 563027978 /nfs/dbraw/zinc/02/79/78/563027978.db2.gz LVVNRRUXDJPRFW-SFHVURJKSA-N 1 2 433.730 5.123 1 30 IKEFLO N#CN=C(Nc1ccccc1Cl)N[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000025981516 563027983 /nfs/dbraw/zinc/02/79/83/563027983.db2.gz ACAOPZLYWSCNHC-GOSISDBHSA-N 1 2 433.730 5.123 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](C#Cc2ccccc2)C1C(=O)SCC ZINC000026578406 563034006 /nfs/dbraw/zinc/03/40/06/563034006.db2.gz ZRZNQQKUQJSWCU-PCOHFRABSA-N 1 2 431.557 5.626 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](C#Cc2ccccc2)C1C(=O)SCC ZINC000026578405 563034018 /nfs/dbraw/zinc/03/40/18/563034018.db2.gz ZRZNQQKUQJSWCU-XIPYDIPCSA-N 1 2 431.557 5.626 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccccc2Cl)c2c[nH+]cn2C)ccc1C#N ZINC000028332280 563052554 /nfs/dbraw/zinc/05/25/54/563052554.db2.gz XIHMOUPBKFXSGX-AREMUKBSSA-N 1 2 427.935 6.227 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccccc2[N+](=O)[O-])c2c[nH+]cn2C)ccc1C#N ZINC000028341204 563052822 /nfs/dbraw/zinc/05/28/22/563052822.db2.gz WNAHDNSGJRGKHV-SANMLTNESA-N 1 2 438.487 5.482 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc([N+](=O)[O-])cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028353935 563053314 /nfs/dbraw/zinc/05/33/14/563053314.db2.gz RCINQVGGOPIMBH-SANMLTNESA-N 1 2 438.487 5.482 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2cccc3ccccc32)c2c[nH+]cn2C)ccc1C#N ZINC000028358817 563053453 /nfs/dbraw/zinc/05/34/53/563053453.db2.gz VUGCVJYZZQMGEQ-PMERELPUSA-N 1 2 443.550 6.727 1 30 IKEFLO COc1cccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)cc2)c1 ZINC000028385937 563054146 /nfs/dbraw/zinc/05/41/46/563054146.db2.gz NUJXPVZUWBELDZ-UHFFFAOYSA-N 1 2 434.499 5.067 1 30 IKEFLO N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)[nH+]2)cc1 ZINC000034642784 563086813 /nfs/dbraw/zinc/08/68/13/563086813.db2.gz CERJQPWNRISSQS-UHFFFAOYSA-N 1 2 442.950 6.184 1 30 in-vitro IKEFLO O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc(Cl)ccc1NC3=[NH+]C1CCCCC1 ZINC000036383152 563094216 /nfs/dbraw/zinc/09/42/16/563094216.db2.gz ANGLXXISCCUKLR-XZCZZWIYSA-N 1 2 441.019 5.458 3 30 IKEFLO CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CCCCCC#N)c1=O ZINC000038142829 563096165 /nfs/dbraw/zinc/09/61/65/563096165.db2.gz VWTUMBBZSWVSKP-UHFFFAOYSA-N 1 2 429.568 5.331 1 30 IKEFLO Cc1ccccc1NC(=NC#N)N1CC[N@H+](Cc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 ZINC000040394861 563100519 /nfs/dbraw/zinc/10/05/19/563100519.db2.gz UOCNLBMTDJNNOQ-RUZDIDTESA-N 1 2 443.982 5.457 1 30 IKEFLO Cc1ccccc1NC(=NC#N)N1CC[N@@H+](Cc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 ZINC000040394861 563100520 /nfs/dbraw/zinc/10/05/20/563100520.db2.gz UOCNLBMTDJNNOQ-RUZDIDTESA-N 1 2 443.982 5.457 1 30 IKEFLO Clc1cccc(CO/N=C2\c3cccc(Br)c3CC[C@H]2Cn2cc[nH+]c2)c1 ZINC000040407068 563101409 /nfs/dbraw/zinc/10/14/09/563101409.db2.gz WBKWECCRTHPSCY-HDUHFAKSSA-N 1 2 444.760 5.483 1 30 IKEFLO Clc1cccc(CO/N=C2\c3cccc(Br)c3CC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000040407065 563101471 /nfs/dbraw/zinc/10/14/71/563101471.db2.gz WBKWECCRTHPSCY-XMSLFVONSA-N 1 2 444.760 5.483 1 30 IKEFLO CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2)[NH2+]1 ZINC000043574584 563120827 /nfs/dbraw/zinc/12/08/27/563120827.db2.gz VWGVIYMTYMZHBI-AZGAKELHSA-N 1 2 432.718 6.988 1 30 IKEFLO CCCCCCCCCCCCCCCCCCOC[C@@H](Cn1cc[nH+]c1)NC(C)=O ZINC000043706454 563121291 /nfs/dbraw/zinc/12/12/91/563121291.db2.gz GQKLMFHVJYYVPS-AREMUKBSSA-N 1 2 435.697 6.666 1 30 IKEFLO CCCCCCCCCCCCCCCCCCOC[C@H](Cn1cc[nH+]c1)NC(C)=O ZINC000043706455 563121305 /nfs/dbraw/zinc/12/13/05/563121305.db2.gz GQKLMFHVJYYVPS-SANMLTNESA-N 1 2 435.697 6.666 1 30 IKEFLO CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)[NH2+]CC(=O)OCC ZINC000044246966 563121812 /nfs/dbraw/zinc/12/18/12/563121812.db2.gz NUWOJTPHZLUQQN-SANMLTNESA-N 1 2 433.677 6.816 1 30 IKEFLO CCCCCCCCCCCCCC[C@H](COCc1ccccc1)[NH2+]CC(=O)OCC ZINC000044246968 563121829 /nfs/dbraw/zinc/12/18/29/563121829.db2.gz NUWOJTPHZLUQQN-AREMUKBSSA-N 1 2 433.677 6.816 1 30 IKEFLO C#Cc1cccc(-c2csc(CN3CC[NH+](C)CC3)c2)c1Cc1ccc2c(c1C)C=CC2 ZINC000045245026 563126305 /nfs/dbraw/zinc/12/63/05/563126305.db2.gz SJLWKRZGICWCDL-UHFFFAOYSA-N 1 2 438.640 5.612 1 30 IKEFLO C=C1CCCC[C@@H]1OC[C@H](Cc1c[nH]c[nH+]1)Nc1nccc(-c2ccc3ccccc3c2)n1 ZINC000045348907 563132099 /nfs/dbraw/zinc/13/20/99/563132099.db2.gz KDUYNYLRCOOGMN-AHWVRZQESA-N 1 2 439.563 5.559 1 30 IKEFLO C=C1CCCC[C@@H]1OC[C@H](Cc1c[nH+]c[nH]1)Nc1nccc(-c2ccc3ccccc3c2)n1 ZINC000045348907 563132102 /nfs/dbraw/zinc/13/21/02/563132102.db2.gz KDUYNYLRCOOGMN-AHWVRZQESA-N 1 2 439.563 5.559 1 30 IKEFLO Cc1[nH+]c(Cc2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1 ZINC000049072492 563137882 /nfs/dbraw/zinc/13/78/82/563137882.db2.gz VINFAVNHTFQZFB-FOCLMDBBSA-N 1 2 437.543 5.211 1 30 IKEFLO O=C(Nc1cccc(F)c1)O/N=C(/[C@@H](Cn1cc[nH+]c1)C1CCCCC1)C1CCCCC1 ZINC000058468767 563143515 /nfs/dbraw/zinc/14/35/15/563143515.db2.gz DGKSMPSIDQRZQC-PJPUQNCTSA-N 1 2 440.563 6.404 1 30 IKEFLO O=C(/C=C/c1ccc(-n2cc[nH+]c2)cc1)c1ccc(OCc2cc(Cl)ccc2Cl)cc1 ZINC000072178773 563166387 /nfs/dbraw/zinc/16/63/87/563166387.db2.gz YYMFXNAHJSRKMJ-KGVSQERTSA-N 1 2 449.337 6.654 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)c(-c2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 ZINC000013489600 562990014 /nfs/dbraw/zinc/99/00/14/562990014.db2.gz JRBAIZPPQGWCJN-VWLOTQADSA-N 1 2 439.906 5.185 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013559168 562993734 /nfs/dbraw/zinc/99/37/34/562993734.db2.gz RGXWUSMPBUPQSB-AREMUKBSSA-N 1 2 438.918 5.790 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(Cl)cc1-c1ccccc1Cl)c1ccc(C#N)cc1 ZINC000013559154 562993757 /nfs/dbraw/zinc/99/37/57/562993757.db2.gz GPVOQWAYDISNNG-RUZDIDTESA-N 1 2 448.353 6.572 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(Cl)cc1-c1ccccc1Cl)c1ccc(C#N)cc1 ZINC000013559153 562993826 /nfs/dbraw/zinc/99/38/26/562993826.db2.gz GPVOQWAYDISNNG-VWLOTQADSA-N 1 2 448.353 6.572 1 30 IKEFLO O=C(C#CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000013734696 563002275 /nfs/dbraw/zinc/00/22/75/563002275.db2.gz OGCPEHODJCLVCJ-UHFFFAOYSA-N 1 2 429.947 5.177 1 30 IKEFLO CCOC(=O)CCCCO/N=C(/[C@H](Cc1ccccc1)n1cc[nH+]c1)C1CCCCC1 ZINC000013738934 563002930 /nfs/dbraw/zinc/00/29/30/563002930.db2.gz SSQTYYCKNNMROC-UQWHDRFCSA-N 1 2 425.573 5.353 1 30 IKEFLO CCCCCNC(=O)Nc1c(C#N)cccc1OCCCn1c[nH+]c(-c2ccccc2)c1C ZINC000013827665 563010724 /nfs/dbraw/zinc/01/07/24/563010724.db2.gz ASHMBQAYDPYBHW-UHFFFAOYSA-N 1 2 445.567 5.511 1 30 IKEFLO Cn1c[nH+]cc1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014977468 563017180 /nfs/dbraw/zinc/01/71/80/563017180.db2.gz RRBDDKXQELPXIB-UHFFFAOYSA-N 1 2 441.297 5.642 1 30 IKEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1ccc(F)c(F)c1)c1ccc(C#N)cc1 ZINC000027706784 563045516 /nfs/dbraw/zinc/04/55/16/563045516.db2.gz GXYWBGKTKUECRM-AREMUKBSSA-N 1 2 440.453 5.415 1 30 IKEFLO COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4[nH]cc[nH+]4)ccc32)c1 ZINC000028334923 563052661 /nfs/dbraw/zinc/05/26/61/563052661.db2.gz MDSIWJSHFYGHPW-HWKANZROSA-N 1 2 436.302 6.059 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc(C(C)C)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028337677 563052751 /nfs/dbraw/zinc/05/27/51/563052751.db2.gz WDWQTILKTDXQON-LJAQVGFWSA-N 1 2 435.571 6.697 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2ccccc2[N+](=O)[O-])c2c[nH+]cn2C)ccc1C#N ZINC000028341198 563052832 /nfs/dbraw/zinc/05/28/32/563052832.db2.gz WNAHDNSGJRGKHV-AREMUKBSSA-N 1 2 438.487 5.482 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc3ccccc3c2)c2c[nH+]cn2C)ccc1C#N ZINC000028353132 563053303 /nfs/dbraw/zinc/05/33/03/563053303.db2.gz LXHOIODOXUAYAA-PMERELPUSA-N 1 2 443.550 6.727 1 30 IKEFLO Cc1cccc(-c2cc([C@H](OCc3ccc(C#N)cc3)c3c[nH+]cn3C)ccc2C#N)c1C ZINC000028357984 563053393 /nfs/dbraw/zinc/05/33/93/563053393.db2.gz MHNLZNAHRFCLMU-NDEPHWFRSA-N 1 2 432.527 5.754 1 30 IKEFLO Cc1ccccc1-c1cc([C@@H](OCc2cccc3ccccc32)c2c[nH+]cn2C)ccc1C#N ZINC000028358811 563053444 /nfs/dbraw/zinc/05/34/44/563053444.db2.gz VUGCVJYZZQMGEQ-SSEXGKCCSA-N 1 2 443.550 6.727 1 30 IKEFLO COc1cccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(Cl)cc2)c1 ZINC000028368880 563053702 /nfs/dbraw/zinc/05/37/02/563053702.db2.gz XXXVGJXTPLVWOD-UHFFFAOYSA-N 1 2 443.934 5.849 1 30 IKEFLO C=CCn1cc(-c2ccc(Cl)cc2)c([C@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028465938 563055291 /nfs/dbraw/zinc/05/52/91/563055291.db2.gz VVMFLLNLNDQQEU-QHCPKHFHSA-N 1 2 442.777 7.136 1 30 IKEFLO C=CCn1cc(-c2ccc(Cl)cc2)c([C@@H](c2ccc(Cl)cc2Cl)n2cc[nH+]c2)c1 ZINC000028465934 563055295 /nfs/dbraw/zinc/05/52/95/563055295.db2.gz VVMFLLNLNDQQEU-HSZRJFAPSA-N 1 2 442.777 7.136 1 30 IKEFLO CC(=O)c1c(=O)n(CC[NH+]=C(C)C)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 ZINC000029206314 563076446 /nfs/dbraw/zinc/07/64/46/563076446.db2.gz ZIZZPCZZGMIZGF-UHFFFAOYSA-N 1 2 442.346 5.568 1 30 IKEFLO CC(C)(C)CC(C)(C)[NH+]=C1Nc2ccccc2N[C@@]12C[C@@H]1CCN3C(=O)CCC[C@H](C2)[C@H]13 ZINC000036383157 563094209 /nfs/dbraw/zinc/09/42/09/563094209.db2.gz WPCFYEASPTZGJX-PAWWLMEWSA-N 1 2 436.644 5.687 1 30 IKEFLO Clc1cccc(CO/N=C2/c3cccc(Br)c3CC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000040918038 563111717 /nfs/dbraw/zinc/11/17/17/563111717.db2.gz WBKWECCRTHPSCY-VRCPTZKISA-N 1 2 444.760 5.483 1 30 IKEFLO CCCCCCCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)OCC)CC2)cc1 ZINC000043226586 563119748 /nfs/dbraw/zinc/11/97/48/563119748.db2.gz LSVDVSGWHKKGEU-UHFFFAOYSA-N 1 2 432.605 5.163 1 30 IKEFLO CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NCCCCCCC)[nH+]1 ZINC000043462862 563120503 /nfs/dbraw/zinc/12/05/03/563120503.db2.gz TWGSAQJGTCHZKD-UHFFFAOYSA-N 1 2 443.596 6.288 1 30 IKEFLO N#CCCN1CC[NH+](Cc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)CC1 ZINC000045188484 563123095 /nfs/dbraw/zinc/12/30/95/563123095.db2.gz IHUDJQWOZKJCQW-UHFFFAOYSA-N 1 2 439.538 5.067 1 30 IKEFLO CCCCC[C@@H](C)[NH+]=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br ZINC000045335590 563131321 /nfs/dbraw/zinc/13/13/21/563131321.db2.gz MPXCSUUBWISUOQ-CQSZACIVSA-N 1 2 449.349 5.912 1 30 IKEFLO C=CC[NH+](CC=C)Cc1c(C(F)(F)F)nc2n1cc(Cl)n2-c1c(C)cc(C)cc1C ZINC000049035372 563136189 /nfs/dbraw/zinc/13/61/89/563136189.db2.gz YHTSKZSXODKYFR-UHFFFAOYSA-N 1 2 436.909 5.896 1 30 IKEFLO Cc1[nH+]c(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1Cc1ccccc1 ZINC000049111381 563138249 /nfs/dbraw/zinc/13/82/49/563138249.db2.gz HWHMKENFWONUJL-FOCLMDBBSA-N 1 2 437.543 5.211 1 30 IKEFLO CCCCCCCCCCCC[N@H+]1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C1 ZINC000049761860 563139249 /nfs/dbraw/zinc/13/92/49/563139249.db2.gz WOFCSDDMWYVYFX-QHCPKHFHSA-N 1 2 430.633 5.366 1 30 IKEFLO CCCCCCCCCCCC[N@@H+]1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C1 ZINC000049761860 563139250 /nfs/dbraw/zinc/13/92/50/563139250.db2.gz WOFCSDDMWYVYFX-QHCPKHFHSA-N 1 2 430.633 5.366 1 30 IKEFLO O=C(/C=C/c1ccc(OCc2cc(Cl)ccc2Cl)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000072179879 563166666 /nfs/dbraw/zinc/16/66/66/563166666.db2.gz CRASAXPPCNAHPG-KGVSQERTSA-N 1 2 449.337 6.654 1 30 IKEFLO CCCCN(Cc1c[nH+]cn1Cc1ccc(C#N)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000002002330 562925515 /nfs/dbraw/zinc/92/55/15/562925515.db2.gz FKXPPQNTJJVEBD-UHFFFAOYSA-N 1 2 436.559 6.402 1 30 IKEFLO Cn1c[nH+]cc1[C@@](O)(C#Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013488740 562989783 /nfs/dbraw/zinc/98/97/83/562989783.db2.gz GTURWVWPNOUBNH-SSEXGKCCSA-N 1 2 439.518 5.400 1 30 IKEFLO Cn1c[nH+]cc1[C@](O)(C#Cc1ccccc1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013488741 562989824 /nfs/dbraw/zinc/98/98/24/562989824.db2.gz GTURWVWPNOUBNH-PMERELPUSA-N 1 2 439.518 5.400 1 30 IKEFLO COc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2c[nH+]cn2C)c2ccc(C#N)cc2)c1 ZINC000013489575 562989874 /nfs/dbraw/zinc/98/98/74/562989874.db2.gz QQZYKSKGVSDVOW-HHHXNRCGSA-N 1 2 434.499 5.145 1 30 IKEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000013559167 562993764 /nfs/dbraw/zinc/99/37/64/562993764.db2.gz RGXWUSMPBUPQSB-SANMLTNESA-N 1 2 438.918 5.790 1 30 IKEFLO COc1cccc(-c2cc(C#N)ccc2CO[C@H](c2c[nH+]cn2C)c2ccc(Cl)cc2)c1 ZINC000013559201 562993840 /nfs/dbraw/zinc/99/38/40/562993840.db2.gz RLZVOOZNHGISPG-SANMLTNESA-N 1 2 443.934 5.927 1 30 IKEFLO COC(=O)c1ccc(C)cc1-c1ccc([C@@H](C)Nc2[nH+]ccc(C)c2NC(=O)CC#N)cc1 ZINC000013586346 562995212 /nfs/dbraw/zinc/99/52/12/562995212.db2.gz HHMJLNAXDAMZDZ-GOSISDBHSA-N 1 2 442.519 5.177 1 30 IKEFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OC(C)(C)C)[C@@H](C#Cc2ccccc2)C1C(=O)OCC ZINC000026578020 563033923 /nfs/dbraw/zinc/03/39/23/563033923.db2.gz VTVFRXLORHVHKL-WWCBRRATSA-N 1 2 443.543 5.688 1 30 IKEFLO Clc1ccc(/C=N/O[C@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000027552073 563043460 /nfs/dbraw/zinc/04/34/60/563043460.db2.gz WSDOSWPGKAIEHR-KXDWNBDISA-N 1 2 429.134 6.289 1 30 IKEFLO Cc1ccccc1-c1cc([C@H](OCc2ccc(C(C)(C)C)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000028339414 563052767 /nfs/dbraw/zinc/05/27/67/563052767.db2.gz WHFYZZVSYIZSOE-LJAQVGFWSA-N 1 2 449.598 6.871 1 30 IKEFLO Cc1cccc(-c2cc([C@@H](OCc3ccc(C#N)cc3)c3c[nH+]cn3C)ccc2C#N)c1C ZINC000028357979 563053390 /nfs/dbraw/zinc/05/33/90/563053390.db2.gz MHNLZNAHRFCLMU-MUUNZHRXSA-N 1 2 432.527 5.754 1 30 IKEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(Cl)cc2-c2cccc(Cl)c2)cc1 ZINC000028389338 563054264 /nfs/dbraw/zinc/05/42/64/563054264.db2.gz GRFCAFHOPPJPCO-UHFFFAOYSA-N 1 2 448.353 6.494 1 30 IKEFLO Cc1ccccc1NC1=[NH+]c2ccc(Cl)cc2N[C@@]12C[C@@H]1CCN3C(=O)CCC[C@H](C2)[C@H]13 ZINC000036383177 563094193 /nfs/dbraw/zinc/09/41/93/563094193.db2.gz PYFPYXQWRUBBRQ-OWSUPEKWSA-N 1 2 448.998 5.766 1 30 IKEFLO Cc1cc2c(cc1C)N[C@@]1(C[C@@H]3CCN4C(=O)CCC[C@H](C1)[C@H]34)C(=[NH+]Cc1ccccc1)N2 ZINC000036383106 563094227 /nfs/dbraw/zinc/09/42/27/563094227.db2.gz VAAACBWBKAOHOY-FKTURHEWSA-N 1 2 442.607 5.289 1 30 IKEFLO N#Cc1ccc(NC(Nc2cccc(Cl)c2Cl)=[NH+]C2Cc3ccccc3C2)c(O)c1 ZINC000045167678 563122483 /nfs/dbraw/zinc/12/24/83/563122483.db2.gz HXPAFVLDNNAGFS-UHFFFAOYSA-N 1 2 437.330 5.427 1 30 IKEFLO CC[C@H]([NH+]=C(Nc1ccc(C#N)cc1O)Nc1cccc(Cl)c1Cl)c1ccccc1 ZINC000045168404 563122578 /nfs/dbraw/zinc/12/25/78/563122578.db2.gz IWXGCCZTXLHEGJ-SFHVURJKSA-N 1 2 439.346 6.411 1 30 IKEFLO Clc1cc2nc(NCCc3ccc(NC4=[NH+]CCCS4)cc3)sc2cc1Cl ZINC000049049829 563136773 /nfs/dbraw/zinc/13/67/73/563136773.db2.gz HJQIGEHRHUFSHR-UHFFFAOYSA-N 1 2 437.421 5.972 1 30 IKEFLO CCCCCCCCCCCCCCNC(=O)[C@H](CO)[NH2+]Cc1ccccc1Cl ZINC000053276513 563141577 /nfs/dbraw/zinc/14/15/77/563141577.db2.gz BOZHAOVKVPEXOV-QHCPKHFHSA-N 1 2 425.057 5.608 1 30 IKEFLO CC=Nc1ccc2c(c1)[nH+]c(CCCC)n2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000098082637 563200659 /nfs/dbraw/zinc/20/06/59/563200659.db2.gz QROWHOTZEVMHMR-KLCRIKRISA-N 1 2 449.562 5.997 1 30 IKEFLO