smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1C#N ZINC000072133839 203167282 /nfs/dbraw/zinc/16/72/82/203167282.db2.gz PQBXXOGTNKTSRT-UHFFFAOYSA-N 1 2 342.874 3.351 50 30 EGEALO CCn1cc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1C#N ZINC000072133839 203167286 /nfs/dbraw/zinc/16/72/86/203167286.db2.gz PQBXXOGTNKTSRT-UHFFFAOYSA-N 1 2 342.874 3.351 50 30 EGEALO Cc1c(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc(C#N)n1C ZINC000072166273 203179388 /nfs/dbraw/zinc/17/93/88/203179388.db2.gz JKRLZXMBSSDOJO-UHFFFAOYSA-N 1 2 342.874 3.176 50 30 EGEALO C=CC[NH+]1CCN(C(=O)c2c(C)onc2-c2ccccc2Cl)CC1 ZINC000013323083 211544355 /nfs/dbraw/zinc/54/43/55/211544355.db2.gz DLVVNFYGEYZWIM-UHFFFAOYSA-N 1 2 345.830 3.247 50 30 EGEALO C=CCN(Cc1cccc(OC)c1)C(=O)c1csc(C[NH+](C)C)n1 ZINC000055074260 258015107 /nfs/dbraw/zinc/01/51/07/258015107.db2.gz WGVMFFIIYXCYGU-UHFFFAOYSA-N 1 2 345.468 3.042 50 30 EGEALO [NH2+]=C(NOC(=O)c1ccc(Br)o1)c1ccccc1Cl ZINC000004689649 452813144 /nfs/dbraw/zinc/81/31/44/452813144.db2.gz WSJCAMISEFUWHH-UHFFFAOYSA-N 1 2 343.564 3.173 50 30 EGEALO C=CC[NH+]1CCN(C(=O)CCCOc2ccc(Cl)cc2C)CC1 ZINC000020352746 518861755 /nfs/dbraw/zinc/86/17/55/518861755.db2.gz NIGWVJQMZGUURQ-UHFFFAOYSA-N 1 2 336.863 3.138 50 30 EGEALO C=CCn1ncc(C[N@H+](C)Cc2cc(-c3cccs3)n[nH]2)c1C ZINC000820505261 1319900221 /nfs/dbraw/zinc/90/02/21/1319900221.db2.gz IUKGEOJYLUROQY-UHFFFAOYSA-N 1 2 327.457 3.461 50 30 EGEALO C=CCn1ncc(C[N@@H+](C)Cc2cc(-c3cccs3)n[nH]2)c1C ZINC000820505261 1319900225 /nfs/dbraw/zinc/90/02/25/1319900225.db2.gz IUKGEOJYLUROQY-UHFFFAOYSA-N 1 2 327.457 3.461 50 30 EGEALO C[N@@H+]1CCc2nc3sc(C#N)c(N)c3c(-c3cccs3)c2C1 ZINC000019816442 277188839 /nfs/dbraw/zinc/18/88/39/277188839.db2.gz RHAJJYRWAQSUOQ-UHFFFAOYSA-N 1 2 326.450 3.467 50 30 aggregator EGEALO C[N@H+]1CCc2nc3sc(C#N)c(N)c3c(-c3cccs3)c2C1 ZINC000019816442 277188841 /nfs/dbraw/zinc/18/88/41/277188841.db2.gz RHAJJYRWAQSUOQ-UHFFFAOYSA-N 1 2 326.450 3.467 50 30 aggregator EGEALO CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNc2cc[nH+]cc2)C1=O ZINC000013286455 278418855 /nfs/dbraw/zinc/41/88/55/278418855.db2.gz VLCHKZIXFJNTEB-KAMYIIQDSA-N 1 2 348.358 3.381 50 30 EGEALO C=CCOc1ccc(-c2nn3c(C[NH+](CC)CC)nnc3s2)cc1 ZINC000071260555 454203300 /nfs/dbraw/zinc/20/33/00/454203300.db2.gz QASUXRHIOCWRQQ-UHFFFAOYSA-N 1 2 343.456 3.259 50 30 EGEALO C=CC[C@]1(C(=O)[O-])CCC[N@H+](Cc2c[nH+]c(CC3CCCC3)[nH]2)C1 ZINC000092062021 454511091 /nfs/dbraw/zinc/51/10/91/454511091.db2.gz IFSKGKYTJHMISS-IBGZPJMESA-N 1 2 331.460 3.385 50 30 EGEALO C=CC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2c[nH+]c(CC3CCCC3)[nH]2)C1 ZINC000092062021 454511097 /nfs/dbraw/zinc/51/10/97/454511097.db2.gz IFSKGKYTJHMISS-IBGZPJMESA-N 1 2 331.460 3.385 50 30 EGEALO CC[C@@H]1c2ccsc2CCN1c1[nH+]cnc2c1cnn2CCC#N ZINC000065542862 454588431 /nfs/dbraw/zinc/58/84/31/454588431.db2.gz XXTSQCXYWOJDSS-CQSZACIVSA-N 1 2 338.440 3.315 50 30 EGEALO Cc1nc(N2CCC(C#N)(c3ccccc3)CC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426634319 457866900 /nfs/dbraw/zinc/86/69/00/457866900.db2.gz PTPIMYYFYRZJOA-KRWDZBQOSA-N 1 2 348.450 3.351 50 30 EGEALO Cc1ccc2[nH]c(CCCNC(=O)N3CCC(C#N)CC3)[nH+]c2c1C ZINC000584896514 459820903 /nfs/dbraw/zinc/82/09/03/459820903.db2.gz KOXZQJPKNKLSPN-UHFFFAOYSA-N 1 2 339.443 3.058 50 30 EGEALO OCCC#Cc1ccc(-c2[nH+]ccn2-c2ccc3c[nH]nc3c2)cc1 ZINC000067919912 202368030 /nfs/dbraw/zinc/36/80/30/202368030.db2.gz LKRNJJKOCPEBFI-UHFFFAOYSA-N 1 2 328.375 3.150 50 30 EGEALO C=CC[N@H+](Cc1cnc(NC(C)C)nc1)Cc1ccccc1OC ZINC000055196210 214286740 /nfs/dbraw/zinc/28/67/40/214286740.db2.gz QVYCYJJLWDECHW-UHFFFAOYSA-N 1 2 326.444 3.494 50 30 EGEALO C=CC[N@@H+](Cc1cnc(NC(C)C)nc1)Cc1ccccc1OC ZINC000055196210 214286744 /nfs/dbraw/zinc/28/67/44/214286744.db2.gz QVYCYJJLWDECHW-UHFFFAOYSA-N 1 2 326.444 3.494 50 30 EGEALO COC(=O)c1csc(N[NH2+]C2=C(C(=O)C(F)(F)F)CCC2)n1 ZINC000101391992 219125678 /nfs/dbraw/zinc/12/56/78/219125678.db2.gz OIEWJVSONNHOHJ-ZJNYJYAASA-N 1 2 335.307 3.256 50 30 EGEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)CC1 ZINC000012380419 258017147 /nfs/dbraw/zinc/01/71/47/258017147.db2.gz PBDGMJGGPPMKGS-INIZCTEOSA-N 1 2 330.472 3.082 50 30 EGEALO COc1ccccc1/C=C/c1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000004809878 452818106 /nfs/dbraw/zinc/81/81/06/452818106.db2.gz AQFFNYLSMIPLQH-BQYQJAHWSA-N 1 2 349.394 3.424 50 30 EGEALO Cc1cc(F)ccc1C[N@H+]1CC(=O)N(c2ccc(C#N)cc2)C[C@@H]1C ZINC000082121536 453925277 /nfs/dbraw/zinc/92/52/77/453925277.db2.gz IHGQYHHYJXCDTG-HNNXBMFYSA-N 1 2 337.398 3.243 50 30 EGEALO Cc1cc(F)ccc1C[N@@H+]1CC(=O)N(c2ccc(C#N)cc2)C[C@@H]1C ZINC000082121536 453925280 /nfs/dbraw/zinc/92/52/80/453925280.db2.gz IHGQYHHYJXCDTG-HNNXBMFYSA-N 1 2 337.398 3.243 50 30 EGEALO CCc1[nH]c(C)c(-c2cc(-c3ccc(OC)cc3)nc(N)c2C#N)[nH+]1 ZINC000067743699 453962176 /nfs/dbraw/zinc/96/21/76/453962176.db2.gz LEFUWFSPRZSIDH-UHFFFAOYSA-N 1 2 333.395 3.472 50 30 EGEALO C=CC[C@@]1(C(=O)[O-])CCC[N@H+](Cc2c[nH+]c(CC3CCCC3)[nH]2)C1 ZINC000092062022 454511212 /nfs/dbraw/zinc/51/12/12/454511212.db2.gz IFSKGKYTJHMISS-LJQANCHMSA-N 1 2 331.460 3.385 50 30 EGEALO C=CC[C@@]1(C(=O)[O-])CCC[N@@H+](Cc2c[nH+]c(CC3CCCC3)[nH]2)C1 ZINC000092062022 454511216 /nfs/dbraw/zinc/51/12/16/454511216.db2.gz IFSKGKYTJHMISS-LJQANCHMSA-N 1 2 331.460 3.385 50 30 EGEALO Cc1c(-c2ccc(O)cc2)nc(N)c(C#N)c1-c1ccc(N(C)C)[nH+]c1 ZINC000071746685 300905616 /nfs/dbraw/zinc/90/56/16/300905616.db2.gz LVSPFDIUZWBQNM-UHFFFAOYSA-N 1 2 345.406 3.345 50 30 EGEALO Cc1c(C#N)c2nc3ccccc3n2c(-n2cc[nH+]c2)c1CCC#N ZINC000004622861 452810817 /nfs/dbraw/zinc/81/08/17/452810817.db2.gz XRRXJDUPAKOBFM-UHFFFAOYSA-N 1 2 326.363 3.309 50 30 EGEALO Cc1ccc2[nH]c(C[N@@H+]3CCc4c(cnc(C)c4C#N)C3)nc2c1C ZINC000067541285 453940932 /nfs/dbraw/zinc/94/09/32/453940932.db2.gz IXHJJXSVJFPAJC-UHFFFAOYSA-N 1 2 331.423 3.313 50 30 EGEALO Cc1ccc2[nH]c(C[N@H+]3CCc4c(cnc(C)c4C#N)C3)nc2c1C ZINC000067541285 453940935 /nfs/dbraw/zinc/94/09/35/453940935.db2.gz IXHJJXSVJFPAJC-UHFFFAOYSA-N 1 2 331.423 3.313 50 30 EGEALO COc1cc(Cn2cc[nH+]c2-c2cccc(C#N)c2)cc(OC)c1OC ZINC000067833959 453971818 /nfs/dbraw/zinc/97/18/18/453971818.db2.gz ZKJYIULAECMOEG-UHFFFAOYSA-N 1 2 349.390 3.496 50 30 EGEALO C=CCOc1cccc(-c2nn3c(C[NH+](CC)CC)nnc3s2)c1 ZINC000071260554 454204196 /nfs/dbraw/zinc/20/41/96/454204196.db2.gz SDWFDZXNDMSQGM-UHFFFAOYSA-N 1 2 343.456 3.259 50 30 EGEALO N#CCCn1ncc2c1nc[nH+]c2N1CCC[C@@H]1c1ccc(F)cc1 ZINC000097199912 454421661 /nfs/dbraw/zinc/42/16/61/454421661.db2.gz JOBIGDADZKDART-MRXNPFEDSA-N 1 2 336.374 3.221 50 30 EGEALO COCCOc1ccc(C(=O)/C=C/c2c[nH+]cn2C(C)C)cc1OC ZINC000585135838 459827746 /nfs/dbraw/zinc/82/77/46/459827746.db2.gz FIGXNLVWJCPXJD-VOTSOKGWSA-N 1 2 344.411 3.394 50 30 EGEALO CCOc1ccc(/C=N/c2sc3c(c2C#N)CC[N@@H+](C)C3)c(O)c1 ZINC000004150659 452795321 /nfs/dbraw/zinc/79/53/21/452795321.db2.gz CIZNKRMVXAJZDP-KEBDBYFISA-N 1 2 341.436 3.463 50 30 EGEALO CCOc1ccc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)c(O)c1 ZINC000004150659 452795325 /nfs/dbraw/zinc/79/53/25/452795325.db2.gz CIZNKRMVXAJZDP-KEBDBYFISA-N 1 2 341.436 3.463 50 30 EGEALO CN(C)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000004357596 452803023 /nfs/dbraw/zinc/80/30/23/452803023.db2.gz MOEVHZJSIWNQEL-MHWRWJLKSA-N 1 2 329.316 3.015 50 30 EGEALO Cc1cc(C)c(S(=O)(=O)NCC/[NH+]=C/c2ccccc2)c(C)c1 ZINC000004700750 452815511 /nfs/dbraw/zinc/81/55/11/452815511.db2.gz KUHGODKVCBLJHO-CPNJWEJPSA-N 1 2 330.453 3.009 50 30 EGEALO C=CC[N@H+](Cc1ccc(S(C)(=O)=O)cc1)Cc1cccc(OC)c1 ZINC000055119514 518782093 /nfs/dbraw/zinc/78/20/93/518782093.db2.gz BIYXSJNUICTMGW-UHFFFAOYSA-N 1 2 345.464 3.287 50 30 EGEALO C=CC[N@@H+](Cc1ccc(S(C)(=O)=O)cc1)Cc1cccc(OC)c1 ZINC000055119514 518782097 /nfs/dbraw/zinc/78/20/97/518782097.db2.gz BIYXSJNUICTMGW-UHFFFAOYSA-N 1 2 345.464 3.287 50 30 EGEALO COC(=O)c1c(/N=C/c2ccc(C)cc2O)sc2c1CC[N@H+](C)C2 ZINC000000247985 452545444 /nfs/dbraw/zinc/54/54/44/452545444.db2.gz MRDSOCFTJOHKKW-DJKKODMXSA-N 1 2 344.436 3.287 50 30 EGEALO COC(=O)c1c(/N=C/c2ccc(C)cc2O)sc2c1CC[N@@H+](C)C2 ZINC000000247985 452545448 /nfs/dbraw/zinc/54/54/48/452545448.db2.gz MRDSOCFTJOHKKW-DJKKODMXSA-N 1 2 344.436 3.287 50 30 EGEALO CC(C)(C)c1ccc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006357459 452936452 /nfs/dbraw/zinc/93/64/52/452936452.db2.gz ASWMEZSRXPAHPQ-UHFFFAOYSA-N 1 2 341.367 3.370 50 30 EGEALO C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)ONC(=[NH2+])c1ccncc1 ZINC000005077602 525923366 /nfs/dbraw/zinc/92/33/66/525923366.db2.gz XQVKGGCMDQTQOI-CYBMUJFWSA-N 1 2 341.411 3.010 50 30 EGEALO N#Cc1ccc(-c2ccccc2)nc1SCC[NH+]1CCOCC1 ZINC000019758614 202019608 /nfs/dbraw/zinc/01/96/08/202019608.db2.gz QECYQCBZALYEDH-UHFFFAOYSA-N 1 2 325.437 3.045 50 30 EGEALO CC(C)Nc1ccc(-n2ccnc2-c2ccc(C#CCO)s2)c[nH+]1 ZINC000077300421 454087404 /nfs/dbraw/zinc/08/74/04/454087404.db2.gz NFFPELJLUGXDQK-UHFFFAOYSA-N 1 2 338.436 3.160 50 30 EGEALO [NH2+]=C(NOC(=O)c1ccccc1CCc1ccccc1)c1ccncc1 ZINC000004832195 526810917 /nfs/dbraw/zinc/81/09/17/526810917.db2.gz GXVHAJSSABFUHH-UHFFFAOYSA-N 1 2 345.402 3.344 50 30 EGEALO Oc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019771351 212062796 /nfs/dbraw/zinc/06/27/96/212062796.db2.gz WPIFMFZQJCPHGG-DEDYPNTBSA-N 1 2 329.831 3.197 50 30 EGEALO Cc1cc(N[NH+]=Cc2ccc(N(C)C)cc2)nc(N2CCCCC2)n1 ZINC000004811344 452819501 /nfs/dbraw/zinc/81/95/01/452819501.db2.gz HUSPZVBBYCFZMF-XSFVSMFZSA-N 1 2 338.459 3.287 50 30 EGEALO CCOC(=O)c1c(/N=C/c2ccccc2O)sc2c1CC[N@H+](C)C2 ZINC000033900013 453918221 /nfs/dbraw/zinc/91/82/21/453918221.db2.gz MSLRHWYIYPCUCH-VXLYETTFSA-N 1 2 344.436 3.369 50 30 EGEALO CCOC(=O)c1c(/N=C/c2ccccc2O)sc2c1CC[N@@H+](C)C2 ZINC000033900013 453918224 /nfs/dbraw/zinc/91/82/24/453918224.db2.gz MSLRHWYIYPCUCH-VXLYETTFSA-N 1 2 344.436 3.369 50 30 EGEALO C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)ONC(=[NH2+])c1ccncc1 ZINC000005077598 525929809 /nfs/dbraw/zinc/92/98/09/525929809.db2.gz XQVKGGCMDQTQOI-ZDUSSCGKSA-N 1 2 341.411 3.010 50 30 EGEALO Oc1cccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000239046890 526356097 /nfs/dbraw/zinc/35/60/97/526356097.db2.gz FYTPQPDGPHCLLX-UHFFFAOYSA-N 1 2 329.831 3.197 50 30 EGEALO N#Cc1cccc(Oc2ccc(C[NH+]3CCOCC3)c3cccnc23)n1 ZINC000067587167 215164621 /nfs/dbraw/zinc/16/46/21/215164621.db2.gz ODPJDXWOCZNVAH-UHFFFAOYSA-N 1 2 346.390 3.126 50 30 EGEALO CN(CCc1ccccn1)c1[nH+]cccc1CNc1ncccc1C#N ZINC000067983561 215268671 /nfs/dbraw/zinc/26/86/71/215268671.db2.gz APSOFSXGPSOPKO-UHFFFAOYSA-N 1 2 344.422 3.034 50 30 EGEALO N#CC(=NNc1ccc(Br)cc1)C(=[NH2+])N1CCCCC1 ZINC000000067833 209398667 /nfs/dbraw/zinc/39/86/67/209398667.db2.gz ZNPZRQKQRKOUDH-QFVQXBGYSA-N 1 2 334.221 3.204 50 30 EGEALO Oc1ccccc1/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000019594636 212050151 /nfs/dbraw/zinc/05/01/51/212050151.db2.gz QXLZEGINMLHKDL-DEDYPNTBSA-N 1 2 329.831 3.197 50 30 EGEALO N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1C[N@H+](Cc1cscn1)C2 ZINC000091849229 218077605 /nfs/dbraw/zinc/07/76/05/218077605.db2.gz NISUNRFURXSHCO-HNAYVOBHSA-N 1 2 338.480 3.111 50 30 EGEALO N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1C[N@@H+](Cc1cscn1)C2 ZINC000091849229 218077609 /nfs/dbraw/zinc/07/76/09/218077609.db2.gz NISUNRFURXSHCO-HNAYVOBHSA-N 1 2 338.480 3.111 50 30 EGEALO N#Cc1nc(/C=C/c2cccs2)oc1NCCCn1cc[nH+]c1 ZINC000004810281 210283367 /nfs/dbraw/zinc/28/33/67/210283367.db2.gz LTXPHQJCAWIOPW-SNAWJCMRSA-N 1 2 325.397 3.477 50 30 EGEALO N#Cc1cccnc1Oc1ccc(C[NH+]2CCOCC2)c2cccnc12 ZINC000067840990 215227008 /nfs/dbraw/zinc/22/70/08/215227008.db2.gz DCPQFSBRRPGSDH-UHFFFAOYSA-N 1 2 346.390 3.126 50 30 EGEALO CC(C)c1nc(C#N)c(NC[C@H](c2ccccc2)[NH+]2CCOCC2)o1 ZINC000027748676 453820239 /nfs/dbraw/zinc/82/02/39/453820239.db2.gz YTAKQHNXOFJVAL-QGZVFWFLSA-N 1 2 340.427 3.155 50 30 EGEALO C=C(C)COc1c(C[NH2+][C@@H](C)c2ncnn2CC)cccc1OC ZINC000055109084 518611097 /nfs/dbraw/zinc/61/10/97/518611097.db2.gz BEPCHNFSIWZVQK-AWEZNQCLSA-N 1 2 330.432 3.112 50 30 EGEALO C=CCn1cc(CN(C)Cc2[nH+]ccn2Cc2ccccc2)c(C)n1 ZINC000055404981 519277189 /nfs/dbraw/zinc/27/71/89/519277189.db2.gz JUNXTQULDDVTGA-UHFFFAOYSA-N 1 2 335.455 3.254 50 30 EGEALO Cc1nnc(NC(=O)C[NH+]2CCC(Cc3ccccc3)CC2)s1 ZINC000020427216 212128332 /nfs/dbraw/zinc/12/83/32/212128332.db2.gz FMCDZNIZTPMBIU-UHFFFAOYSA-N 1 2 330.457 3.389 50 30 EGEALO C[C@H](Oc1cccc(Cl)c1)c1ccnc2nc(/[NH+]=C/N(C)C)nn21 ZINC000100554935 219101876 /nfs/dbraw/zinc/10/18/76/219101876.db2.gz QCIDABMIGABSSL-VSMYLPJWSA-N 1 2 344.806 3.139 50 30 EGEALO Cc1nc(N2CCCC2)cc([C@H]2CCCN(c3cccc(C#N)n3)C2)[nH+]1 ZINC000072477319 216255638 /nfs/dbraw/zinc/25/56/38/216255638.db2.gz ZTPXBUFTBISHHG-INIZCTEOSA-N 1 2 348.454 3.036 50 30 EGEALO Clc1ccc(-c2[nH+]c(/C=N/N3CCOCC3)c3ccccn32)cc1 ZINC000000071931 452497631 /nfs/dbraw/zinc/49/76/31/452497631.db2.gz PJVOAZMVIYLJHI-DEDYPNTBSA-N 1 2 340.814 3.321 50 30 EGEALO C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccncc1 ZINC000025579799 453778818 /nfs/dbraw/zinc/77/88/18/453778818.db2.gz FFOGJYLDMXVOKQ-RCCKNPSSSA-N 1 2 328.847 3.277 50 30 EGEALO N#Cc1ccc([C@@H]2c3[nH]c[nH+]c3CCN2Cc2ccc(Cl)nc2)cc1 ZINC000072418009 454295904 /nfs/dbraw/zinc/29/59/04/454295904.db2.gz GWUXJHGMMYLOHL-LJQANCHMSA-N 1 2 349.825 3.477 50 30 EGEALO N#CCCn1ncc2c1nc[nH+]c2N[C@H]1CCSc2ccccc21 ZINC000065520139 454582884 /nfs/dbraw/zinc/58/28/84/454582884.db2.gz QVOUPJIYPMZLKT-AWEZNQCLSA-N 1 2 336.424 3.389 50 30 EGEALO Cc1cc(NCCCn2cc[nH+]c2)n2c3ccccc3nc2c1C#N ZINC000004075381 210113314 /nfs/dbraw/zinc/11/33/14/210113314.db2.gz LZCIPFUNINREFX-UHFFFAOYSA-N 1 2 330.395 3.366 50 30 EGEALO [NH2+]=C(NOC(=O)C(c1ccccc1)c1ccccc1)c1ccncc1 ZINC000013634331 258056092 /nfs/dbraw/zinc/05/60/92/258056092.db2.gz LYTULKVDLGKOFS-UHFFFAOYSA-N 1 2 331.375 3.077 50 30 EGEALO C[C@@H](NC(=O)C[NH+]1CCC(C#N)(c2ccccc2)CC1)c1ccccc1 ZINC000244646938 455276089 /nfs/dbraw/zinc/27/60/89/455276089.db2.gz GSBYCRCBBYWCPQ-GOSISDBHSA-N 1 2 347.462 3.421 50 30 EGEALO CC1=C[C@H](c2ccccc2)N2N=C(NC(=O)c3ccccc3)NC2=[NH+]1 ZINC000000309379 452560176 /nfs/dbraw/zinc/56/01/76/452560176.db2.gz KFEBYWRIZAWKMJ-MRXNPFEDSA-N 1 2 331.379 3.182 50 30 EGEALO Cc1[nH]c[nH+]c1-c1cc(-c2cc(F)c(F)c(F)c2)nc(N)c1C#N ZINC000071752690 454214418 /nfs/dbraw/zinc/21/44/18/454214418.db2.gz AVQLDCXOIHJPBR-UHFFFAOYSA-N 1 2 329.285 3.318 50 30 EGEALO N#Cc1c(N)nc(C2CC2)cc1-c1ccccc1OCCn1cc[nH+]c1 ZINC000067692224 215187462 /nfs/dbraw/zinc/18/74/62/215187462.db2.gz PNGQEWFDBDLEFR-UHFFFAOYSA-N 1 2 345.406 3.355 50 30 EGEALO CC(C)(O)C#Cc1ccc(-c2[nH+]ccn2-c2ccccc2CCO)cc1 ZINC000072148130 216034782 /nfs/dbraw/zinc/03/47/82/216034782.db2.gz DPUDSAMOUBGQEF-UHFFFAOYSA-N 1 2 346.430 3.197 50 30 EGEALO Cc1nc(NC2=[NH+]CN(C3CCCCCC3)CN2)nc2ccccc12 ZINC000019325308 212016506 /nfs/dbraw/zinc/01/65/06/212016506.db2.gz FXBYMGAJXIOHFV-UHFFFAOYSA-N 1 2 338.459 3.058 50 30 EGEALO N#Cc1ccc([C@H]2c3[nH]c[nH+]c3CCN2Cc2ccc(Cl)nc2)cc1 ZINC000072418010 303200422 /nfs/dbraw/zinc/20/04/22/303200422.db2.gz GWUXJHGMMYLOHL-IBGZPJMESA-N 1 2 349.825 3.477 50 30 EGEALO C=C(C)COc1c(C[N@H+](C)Cc2[nH]nc3c2CCC3)cccc1OC ZINC000055393323 518609192 /nfs/dbraw/zinc/60/91/92/518609192.db2.gz NIPQAWVRHSTBGB-UHFFFAOYSA-N 1 2 341.455 3.494 50 30 EGEALO C=C(C)COc1c(C[N@@H+](C)Cc2[nH]nc3c2CCC3)cccc1OC ZINC000055393323 518609199 /nfs/dbraw/zinc/60/91/99/518609199.db2.gz NIPQAWVRHSTBGB-UHFFFAOYSA-N 1 2 341.455 3.494 50 30 EGEALO Oc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019773220 212064193 /nfs/dbraw/zinc/06/41/93/212064193.db2.gz GQPOUWGKQMNNSZ-DEDYPNTBSA-N 1 2 329.831 3.197 50 30 EGEALO Cn1c2ccccc2c(C#N)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000054956619 132192782 /nfs/dbraw/zinc/19/27/82/132192782.db2.gz FPDMFXMAJZZYRA-UHFFFAOYSA-N 1 2 330.435 3.372 50 30 EGEALO N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)C[C@@H]3CCCC[C@@]31[NH+]=2 ZINC000000494034 452608684 /nfs/dbraw/zinc/60/86/84/452608684.db2.gz JFTMWZCGZPOWHG-AVRDEDQJSA-N 1 2 342.446 3.442 50 30 EGEALO C[NH+]1CCN(c2oc(Cc3cccc4ccccc43)nc2C#N)CC1 ZINC000000537937 452618833 /nfs/dbraw/zinc/61/88/33/452618833.db2.gz BVWOZQHOGWHNMV-UHFFFAOYSA-N 1 2 332.407 3.042 50 30 EGEALO CCCCc1[nH]cc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)[nH+]1 ZINC000071479690 454207430 /nfs/dbraw/zinc/20/74/30/454207430.db2.gz LQKLTJTZQQANQX-UHFFFAOYSA-N 1 2 335.415 3.275 50 30 EGEALO Cc1cc(O)c(C[NH+]2CCCC2)c2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000020589012 212150080 /nfs/dbraw/zinc/15/00/80/212150080.db2.gz DJZDTEQZDPRZCN-BOPFTXTBSA-N 1 2 336.391 3.308 50 30 EGEALO C=CC[NH+]1CCN(C(=O)c2cc(Br)c(CC)s2)CC1 ZINC000020191201 212109369 /nfs/dbraw/zinc/10/93/69/212109369.db2.gz HIEUXEGYRBYQEI-UHFFFAOYSA-N 1 2 343.290 3.017 50 30 EGEALO Cc1nc(N2CCC(C#N)(c3ccccc3)CC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426634320 257960245 /nfs/dbraw/zinc/96/02/45/257960245.db2.gz PTPIMYYFYRZJOA-QGZVFWFLSA-N 1 2 348.450 3.351 50 30 EGEALO C=CCOc1c(Cl)cc(C(=O)NCCc2c[nH+]c[nH]2)cc1Cl ZINC000055042384 258014661 /nfs/dbraw/zinc/01/46/61/258014661.db2.gz GEFZGYXVTFODLL-UHFFFAOYSA-N 1 2 340.210 3.254 50 30 EGEALO C=CCOc1c(Cl)cc(C(=O)NCCc2c[nH]c[nH+]2)cc1Cl ZINC000055042384 258014663 /nfs/dbraw/zinc/01/46/63/258014663.db2.gz GEFZGYXVTFODLL-UHFFFAOYSA-N 1 2 340.210 3.254 50 30 EGEALO C=C(C)COc1cccc(C[NH2+]Cc2nc3ccccc3c(=O)[nH]2)c1 ZINC000063882164 454457442 /nfs/dbraw/zinc/45/74/42/454457442.db2.gz MRVJWYIIKXGVEO-UHFFFAOYSA-N 1 2 335.407 3.168 50 30 EGEALO O=C(NCCCn1cc[nH+]c1)c1ccc(C#Cc2ccccc2)cc1 ZINC000003899580 452788695 /nfs/dbraw/zinc/78/86/95/452788695.db2.gz YQRGSZVXCHGHRA-UHFFFAOYSA-N 1 2 329.403 3.103 50 30 EGEALO C=CCn1c2ccccc2nc1[C@H]1c2[nH]c[nH+]c2CCN1CC1CC1 ZINC000072433936 454295877 /nfs/dbraw/zinc/29/58/77/454295877.db2.gz PJRHXZJSOKBSPP-LJQANCHMSA-N 1 2 333.439 3.303 50 30 EGEALO CC[NH+](CC)CC#CCC(C(=O)C(C)(C)OC)=C(O)c1ccccc1 ZINC000103402334 219296861 /nfs/dbraw/zinc/29/68/61/219296861.db2.gz MBBZGOIEMWMOAS-GOSISDBHSA-N 1 2 343.467 3.215 50 30 EGEALO CCOc1cccc(/C=[NH+]/CCc2ccc(OC)c(OC)c2)c1O ZINC000013119150 453447440 /nfs/dbraw/zinc/44/74/40/453447440.db2.gz CCUKNOCAQYSSGM-DEDYPNTBSA-N 1 2 329.396 3.470 50 30 EGEALO CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1 ZINC000005524018 452880833 /nfs/dbraw/zinc/88/08/33/452880833.db2.gz KVTRMBWBQOOITL-ZDUSSCGKSA-N 1 2 331.485 3.415 50 30 EGEALO COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+](C)C)C1=O ZINC000013653597 453478601 /nfs/dbraw/zinc/47/86/01/453478601.db2.gz GYLNOABESDDCBO-YVLHZVERSA-N 1 2 325.364 3.079 50 30 EGEALO C[NH+](C)c1ccc(-n2c(N)c(C#N)c3nc4ccccc4nc32)cc1 ZINC000000499591 276881435 /nfs/dbraw/zinc/88/14/35/276881435.db2.gz KGQPEWSCDUYKDZ-UHFFFAOYSA-N 1 2 328.379 3.094 50 30 EGEALO C/N=C1/S/C(=C\c2cccn2-c2ccc([NH+](C)C)cc2)C(=O)N1C ZINC000001053774 452643026 /nfs/dbraw/zinc/64/30/26/452643026.db2.gz YWPMJNTXXLSVGH-MPOVVXLQSA-N 1 2 340.452 3.075 50 30 EGEALO COc1cccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+](C)C)C2=O)c1 ZINC000020591674 212149634 /nfs/dbraw/zinc/14/96/34/212149634.db2.gz PSGSGLGAGBSKLL-YVLHZVERSA-N 1 2 339.391 3.387 50 30 EGEALO N#Cc1ccc(-c2cccs2)nc1SCC[NH+]1CCOCC1 ZINC000020406640 212125680 /nfs/dbraw/zinc/12/56/80/212125680.db2.gz VNEISUIOFJHKJN-UHFFFAOYSA-N 1 2 331.466 3.106 50 30 EGEALO C=CCn1c2ccccc2n(C[C@@H](O)c2ccc(Cl)cc2)c1=[NH2+] ZINC000019854808 212076674 /nfs/dbraw/zinc/07/66/74/212076674.db2.gz XYQHBZYXGYAYDS-QGZVFWFLSA-N 1 2 327.815 3.495 50 30 EGEALO CCc1cc(C#N)ccc1NC(=O)NCc1c[nH+]cn1CC(C)C ZINC000299788432 258094884 /nfs/dbraw/zinc/09/48/84/258094884.db2.gz RZOWWHJPKGXENB-UHFFFAOYSA-N 1 2 325.416 3.295 50 30 EGEALO COc1ccccc1/C=C1\Oc2c(c(C)cc(O)c2C[NH+](C)C)C1=O ZINC000020589200 278045470 /nfs/dbraw/zinc/04/54/70/278045470.db2.gz YOJKHGBKWPSRCQ-YVLHZVERSA-N 1 2 339.391 3.387 50 30 EGEALO CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1[nH]cc[nH+]1)OCO3 ZINC000018197399 280891825 /nfs/dbraw/zinc/89/18/25/280891825.db2.gz QLHLERFSRHHDHH-INIZCTEOSA-N 1 2 337.379 3.339 50 30 EGEALO CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1c[nH+]c[nH]1 ZINC000000390477 452579093 /nfs/dbraw/zinc/57/90/93/452579093.db2.gz WYEVEHRXTPNOFA-UHFFFAOYSA-N 1 2 339.439 3.383 50 30 EGEALO CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c[nH+]1 ZINC000000390477 452579101 /nfs/dbraw/zinc/57/91/01/452579101.db2.gz WYEVEHRXTPNOFA-UHFFFAOYSA-N 1 2 339.439 3.383 50 30 EGEALO [NH2+]=C(NOC(=O)CC(c1ccccc1)c1ccccc1)c1ccncc1 ZINC000004570766 452809001 /nfs/dbraw/zinc/80/90/01/452809001.db2.gz OXXUALQFUUIEAW-UHFFFAOYSA-N 1 2 345.402 3.467 50 30 EGEALO Cc1ccccc1CNC(=O)C[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000244899737 455278366 /nfs/dbraw/zinc/27/83/66/455278366.db2.gz ZPCVPRINURDESS-UHFFFAOYSA-N 1 2 347.462 3.169 50 30 EGEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000020311755 518863547 /nfs/dbraw/zinc/86/35/47/518863547.db2.gz WSLNMVTVDIPPNG-LBPRGKRZSA-N 1 2 343.254 3.091 50 30 EGEALO [NH2+]=C(NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccnc1 ZINC000004899010 526808629 /nfs/dbraw/zinc/80/86/29/526808629.db2.gz RUMKQARJATWYTO-UHFFFAOYSA-N 1 2 331.375 3.155 50 30 EGEALO N#Cc1ccccc1N1CC[N@@H+](CCCCOc2ccccc2)CC1=O ZINC000092046963 218110623 /nfs/dbraw/zinc/11/06/23/218110623.db2.gz QIKUHLUOHSMBPW-UHFFFAOYSA-N 1 2 349.434 3.066 50 30 EGEALO N#Cc1ccccc1N1CC[N@H+](CCCCOc2ccccc2)CC1=O ZINC000092046963 218110625 /nfs/dbraw/zinc/11/06/25/218110625.db2.gz QIKUHLUOHSMBPW-UHFFFAOYSA-N 1 2 349.434 3.066 50 30 EGEALO C=CCn1cc(C[NH2+]Cc2cc(-c3ccc(OC)cc3)on2)c(C)n1 ZINC000055134251 519281413 /nfs/dbraw/zinc/28/14/13/519281413.db2.gz GCNSFDQATHRKHQ-UHFFFAOYSA-N 1 2 338.411 3.331 50 30 EGEALO [NH2+]=C(NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccncc1 ZINC000013572095 526828133 /nfs/dbraw/zinc/82/81/33/526828133.db2.gz PRKFUFAUXKJWDS-UHFFFAOYSA-N 1 2 331.375 3.364 50 30 EGEALO Cc1cccc(OCc2nc(C#N)c(NCCCn3cc[nH+]c3)o2)c1 ZINC000013465413 453464371 /nfs/dbraw/zinc/46/43/71/453464371.db2.gz VLUWSEUDIBZEGH-UHFFFAOYSA-N 1 2 337.383 3.132 50 30 EGEALO C=CCn1c2ccccc2nc1[C@@H]1c2[nH]c[nH+]c2CCN1CC1CC1 ZINC000072433935 454295914 /nfs/dbraw/zinc/29/59/14/454295914.db2.gz PJRHXZJSOKBSPP-IBGZPJMESA-N 1 2 333.439 3.303 50 30 EGEALO COc1ccc(Cl)cc1C(=O)ONC(=[NH2+])c1ccccc1Cl ZINC000005064150 524199227 /nfs/dbraw/zinc/19/92/27/524199227.db2.gz IUTQKOCYFQEICC-UHFFFAOYSA-N 1 2 339.178 3.479 50 30 EGEALO Cc1cc(C)cc(O[C@@H](C)c2ccnc3nc(/[NH+]=C/N(C)C)nn32)c1 ZINC000100912195 219111179 /nfs/dbraw/zinc/11/11/79/219111179.db2.gz HISMRUWQMRIUPQ-HXJASHHUSA-N 1 2 338.415 3.103 50 30 EGEALO Oc1cc(N2CCCC2)ccc1/C=[NH+]\NC(=S)Nc1ccccc1 ZINC000036046862 213057721 /nfs/dbraw/zinc/05/77/21/213057721.db2.gz NSBLODSSWZWYCK-UYRXBGFRSA-N 1 2 340.452 3.313 50 30 EGEALO Cc1nc(N2CCCC2)cc([C@@H]2CCCN(c3ncccc3C#N)C2)[nH+]1 ZINC000072433170 216227499 /nfs/dbraw/zinc/22/74/99/216227499.db2.gz OTPWABBVZTVUFJ-QGZVFWFLSA-N 1 2 348.454 3.036 50 30 EGEALO CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+](C)C)C1=O ZINC000020624575 212157521 /nfs/dbraw/zinc/15/75/21/212157521.db2.gz UIICRKQUAMJPCK-WQRHYEAKSA-N 1 2 339.391 3.469 50 30 EGEALO CC(=C1C(=O)c2ccccc2C1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000004278505 210159737 /nfs/dbraw/zinc/15/97/37/210159737.db2.gz KXCUORFRYALYLF-UHFFFAOYSA-N 1 2 346.430 3.157 50 30 EGEALO N#Cc1ccccc1NC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020428732 212128325 /nfs/dbraw/zinc/12/83/25/212128325.db2.gz OWWYDMQWUOYQRH-UHFFFAOYSA-N 1 2 336.395 3.034 50 30 EGEALO COC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CC[N@H+](C)C2 ZINC000004811497 210283884 /nfs/dbraw/zinc/28/38/84/210283884.db2.gz WGGRSGCMCNLCFM-DJKKODMXSA-N 1 2 344.436 3.287 50 30 EGEALO COC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CC[N@@H+](C)C2 ZINC000004811497 210283888 /nfs/dbraw/zinc/28/38/88/210283888.db2.gz WGGRSGCMCNLCFM-DJKKODMXSA-N 1 2 344.436 3.287 50 30 EGEALO Cc1nc(N2CCC(C#N)(c3ccccc3)CC2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244659776 455275989 /nfs/dbraw/zinc/27/59/89/455275989.db2.gz HIMKOUMTEBDCME-MAEOIBBWSA-N 1 2 348.450 3.085 50 30 EGEALO C[C@H](NC(=O)C[NH+]1CCC(C#N)(c2ccccc2)CC1)c1ccccc1 ZINC000244646939 455276070 /nfs/dbraw/zinc/27/60/70/455276070.db2.gz GSBYCRCBBYWCPQ-SFHVURJKSA-N 1 2 347.462 3.421 50 30 EGEALO Cc1[nH]c2ccc(-n3ccnc3-c3ccc(C#CCCO)cc3)cc2[nH+]1 ZINC000071551869 454209325 /nfs/dbraw/zinc/20/93/25/454209325.db2.gz KDGRIGIROIAFKZ-UHFFFAOYSA-N 1 2 342.402 3.458 50 30 EGEALO [NH2+]=C(NOC(=O)c1ccccc1CCc1ccccc1)c1cccnc1 ZINC000004806195 526810042 /nfs/dbraw/zinc/81/00/42/526810042.db2.gz NPJGUKSKHBTTET-UHFFFAOYSA-N 1 2 345.402 3.344 50 30 EGEALO Cc1nc(C#N)c(NC[C@H](c2ccc(F)cc2F)[NH+]2CCCC2)o1 ZINC000227156235 242123164 /nfs/dbraw/zinc/12/31/64/242123164.db2.gz BAFUFQHXCONXJG-MRXNPFEDSA-N 1 2 332.354 3.382 50 30 EGEALO CC(C)(Oc1ccc(Cl)cc1)C(=[NH2+])NOC(=O)c1cccnc1 ZINC000005379362 519375728 /nfs/dbraw/zinc/37/57/28/519375728.db2.gz JYGRNSMBPSJPFJ-UHFFFAOYSA-N 1 2 333.775 3.022 50 30 EGEALO COc1ccc(-n2cc[nH+]c2-c2ccc(C#CC(C)(C)O)cc2)cn1 ZINC000072152072 216041515 /nfs/dbraw/zinc/04/15/15/216041515.db2.gz YUNSXHVMMLPAQM-UHFFFAOYSA-N 1 2 333.391 3.065 50 30 EGEALO Cc1nc(C#N)c(NC[C@@H](c2ccc(F)cc2F)[NH+]2CCCC2)o1 ZINC000227156231 242122886 /nfs/dbraw/zinc/12/28/86/242122886.db2.gz BAFUFQHXCONXJG-INIZCTEOSA-N 1 2 332.354 3.382 50 30 EGEALO C[C@@H]1CCCC[C@@H]1N1CNC(Nc2nc3ccccc3s2)=[NH+]C1 ZINC000009011902 278464836 /nfs/dbraw/zinc/46/48/36/278464836.db2.gz FDWGGRWUHUOODU-OCCSQVGLSA-N 1 2 329.473 3.272 50 30 EGEALO Cc1nc(N2CCCC2)cc([C@@H]2CCCN(c3cccc(C#N)n3)C2)[nH+]1 ZINC000072477318 216255934 /nfs/dbraw/zinc/25/59/34/216255934.db2.gz ZTPXBUFTBISHHG-MRXNPFEDSA-N 1 2 348.454 3.036 50 30 EGEALO O=C1C(=NNc2ccccc2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000096585598 454374473 /nfs/dbraw/zinc/37/44/73/454374473.db2.gz NAWDUYWOQYMWGL-QOCHGBHMSA-N 1 2 334.423 3.293 50 30 EGEALO CC[N@H+](Cc1nc(C(C)C)no1)Cc1ccc(C#CC(C)(C)O)cc1 ZINC000097468048 454437102 /nfs/dbraw/zinc/43/71/02/454437102.db2.gz HCDRVJSIMJBLLO-UHFFFAOYSA-N 1 2 341.455 3.338 50 30 EGEALO CC[N@@H+](Cc1nc(C(C)C)no1)Cc1ccc(C#CC(C)(C)O)cc1 ZINC000097468048 454437109 /nfs/dbraw/zinc/43/71/09/454437109.db2.gz HCDRVJSIMJBLLO-UHFFFAOYSA-N 1 2 341.455 3.338 50 30 EGEALO COc1ccc([C@@H]2CCCN2c2[nH+]cnc3c2cnn3CCC#N)cc1 ZINC000065519863 454583221 /nfs/dbraw/zinc/58/32/21/454583221.db2.gz ZOELHXLBGSOBAY-KRWDZBQOSA-N 1 2 348.410 3.090 50 30 EGEALO C=CCOc1cc(C(=O)NCCCn2cc[nH+]c2)cc2occc21 ZINC000072240255 216079280 /nfs/dbraw/zinc/07/92/80/216079280.db2.gz JDTXARATFGTKKR-UHFFFAOYSA-N 1 2 325.368 3.014 50 30 EGEALO Oc1ccccc1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000243893435 455273533 /nfs/dbraw/zinc/27/35/33/455273533.db2.gz ARDWODGNHLSJCV-UHFFFAOYSA-N 1 2 329.831 3.197 50 30 EGEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1cccnc1 ZINC000013207149 453452110 /nfs/dbraw/zinc/45/21/10/453452110.db2.gz JXDZZHKAQFMUKP-WQRHYEAKSA-N 1 2 336.391 3.389 50 30 EGEALO Oc1cccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000013582113 453472195 /nfs/dbraw/zinc/47/21/95/453472195.db2.gz FYTPQPDGPHCLLX-DEDYPNTBSA-N 1 2 329.831 3.197 50 30 EGEALO N#Cc1cccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3CC3CC3)C2)c1 ZINC000095506058 454223969 /nfs/dbraw/zinc/22/39/69/454223969.db2.gz IHQVWUNOBJWQFT-GOSISDBHSA-N 1 2 334.423 3.185 50 30 EGEALO COc1ccc([C@H]2CCCN2c2[nH+]cnc3c2cnn3CCC#N)cc1 ZINC000065519866 454582672 /nfs/dbraw/zinc/58/26/72/454582672.db2.gz ZOELHXLBGSOBAY-QGZVFWFLSA-N 1 2 348.410 3.090 50 30 EGEALO [NH2+]=C(NOC(=O)c1ccnc(Cl)c1)c1cccc(C(F)(F)F)c1 ZINC000004280897 526810116 /nfs/dbraw/zinc/81/01/16/526810116.db2.gz TXBMYCYNVQWTJR-UHFFFAOYSA-N 1 2 343.692 3.231 50 30 EGEALO C=CCN1c2ccccc2[C@@]2([NH2+]CCc3c4cc(F)ccc4[nH]c32)C1=O ZINC000020064210 277861925 /nfs/dbraw/zinc/86/19/25/277861925.db2.gz PCFMPFDVGZSEFI-NRFANRHFSA-N 1 2 347.393 3.229 50 30 biogenic EGEALO [NH2+]=C1NC(=Nc2ccc(I)cc2)c2ccccc21 ZINC000005731778 452898977 /nfs/dbraw/zinc/89/89/77/452898977.db2.gz GMTVRYVNEYBARM-UHFFFAOYSA-N 1 2 347.159 3.088 50 30 EGEALO N=C1NC(=[NH+]c2ccc(I)cc2)c2ccccc21 ZINC000005731778 452898984 /nfs/dbraw/zinc/89/89/84/452898984.db2.gz GMTVRYVNEYBARM-UHFFFAOYSA-N 1 2 347.159 3.088 50 30 EGEALO Cc1ccc(OCc2nc(C#N)c(NCCCn3cc[nH+]c3)o2)cc1 ZINC000017440270 453635127 /nfs/dbraw/zinc/63/51/27/453635127.db2.gz HYCRCMDCKQRMDW-UHFFFAOYSA-N 1 2 337.383 3.132 50 30 EGEALO Cc1cc(C)cc(O[C@H](C)c2ccnc3nc(/[NH+]=C/N(C)C)nn32)c1 ZINC000018045587 453642249 /nfs/dbraw/zinc/64/22/49/453642249.db2.gz HISMRUWQMRIUPQ-XLTHYULKSA-N 1 2 338.415 3.103 50 30 EGEALO CC[NH+](CC)CC#CCC(C(=O)C(C)(C)OC)=C(O)c1ccccc1 ZINC000103402332 219296893 /nfs/dbraw/zinc/29/68/93/219296893.db2.gz MBBZGOIEMWMOAS-SFHVURJKSA-N 1 2 343.467 3.215 50 30 EGEALO N#CC1(c2ccccc2)CCN(C(=O)c2ccc3[nH+]ccn3c2)CC1 ZINC000091562899 218022842 /nfs/dbraw/zinc/02/28/42/218022842.db2.gz ABTIZCLQGFEDHW-UHFFFAOYSA-N 1 2 330.391 3.032 50 30 EGEALO Oc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000239235737 455260861 /nfs/dbraw/zinc/26/08/61/455260861.db2.gz WPIFMFZQJCPHGG-UHFFFAOYSA-N 1 2 329.831 3.197 50 30 EGEALO N#CCCn1ncc2c1nc[nH+]c2N1CCC[C@H]1c1ccc(F)cc1 ZINC000097199911 454422147 /nfs/dbraw/zinc/42/21/47/454422147.db2.gz JOBIGDADZKDART-INIZCTEOSA-N 1 2 336.374 3.221 50 30 EGEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)CC1 ZINC000012380420 258017440 /nfs/dbraw/zinc/01/74/40/258017440.db2.gz PBDGMJGGPPMKGS-MRXNPFEDSA-N 1 2 330.472 3.082 50 30 EGEALO CC[NH+](CC)CC/C(=N/O)C(O)(c1ccccc1)c1ccccc1 ZINC000067194116 453910103 /nfs/dbraw/zinc/91/01/03/453910103.db2.gz OVVRYTXYUBRVRW-VZCXRCSSSA-N 1 2 326.440 3.485 50 30 EGEALO C=C(C)COc1ccc(C(=O)NCC2(Cn3cc[nH+]c3)CC2)cc1 ZINC000055359930 518613606 /nfs/dbraw/zinc/61/36/06/518613606.db2.gz VNGUYBUTRKWORA-UHFFFAOYSA-N 1 2 325.412 3.048 50 30 EGEALO Cc1cc(N2C[C@@H]3CCC[C@]3(c3nnc(C4CC4)o3)C2)c(C#N)c[nH+]1 ZINC000685940869 550456476 /nfs/dbraw/zinc/45/64/76/550456476.db2.gz YGEWZLYURYGCDT-KXBFYZLASA-N 1 2 335.411 3.080 50 30 EGEALO Cc1nc(N2CCCC2)cc([C@H]2CCCN(c3ncccc3C#N)C2)[nH+]1 ZINC000072433171 216227079 /nfs/dbraw/zinc/22/70/79/216227079.db2.gz OTPWABBVZTVUFJ-KRWDZBQOSA-N 1 2 348.454 3.036 50 30 EGEALO COc1cccc([C@H]2CCCN2c2[nH+]cnc3c2cnn3CCC#N)c1 ZINC000097199992 201382483 /nfs/dbraw/zinc/38/24/83/201382483.db2.gz XEMKDNBVEQIMMF-QGZVFWFLSA-N 1 2 348.410 3.090 50 30 EGEALO C=CCN1c2ccccc2[C@]2([NH2+]CCc3c4cc(C)ccc4[nH]c32)C1=O ZINC000020064217 277862141 /nfs/dbraw/zinc/86/21/41/277862141.db2.gz SDAUBHXFSFYAAR-JOCHJYFZSA-N 1 2 343.430 3.398 50 30 biogenic EGEALO Cc1ccc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000004755242 452817403 /nfs/dbraw/zinc/81/74/03/452817403.db2.gz SGNFNHVXSZAAGN-UHFFFAOYSA-N 1 2 333.731 3.034 50 30 EGEALO CCc1ccccc1NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000006871090 453000751 /nfs/dbraw/zinc/00/07/51/453000751.db2.gz IBIIGHMTVUQPOA-UHFFFAOYSA-N 1 2 326.469 3.384 50 30 EGEALO C[C@H]1CCCC[C@H]1N1CNC(Nc2nc3ccccc3s2)=[NH+]C1 ZINC000009015562 453240048 /nfs/dbraw/zinc/24/00/48/453240048.db2.gz FDWGGRWUHUOODU-GXTWGEPZSA-N 1 2 329.473 3.272 50 30 EGEALO CCC#CC[N@@H+]1CCOc2c(O)cc(-c3nc(C)cnc3C)cc2C1 ZINC000067473424 202135717 /nfs/dbraw/zinc/13/57/17/202135717.db2.gz IAPLHURKTUEXFS-UHFFFAOYSA-N 1 2 337.423 3.074 50 30 EGEALO CCC#CC[N@H+]1CCOc2c(O)cc(-c3nc(C)cnc3C)cc2C1 ZINC000067473424 202135721 /nfs/dbraw/zinc/13/57/21/202135721.db2.gz IAPLHURKTUEXFS-UHFFFAOYSA-N 1 2 337.423 3.074 50 30 EGEALO C=C(C)COc1ccccc1C(=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000055343974 518620387 /nfs/dbraw/zinc/62/03/87/518620387.db2.gz PMDXFJJXCAXOLN-UHFFFAOYSA-N 1 2 325.412 3.180 50 30 EGEALO C=CC[NH+]1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1 ZINC000020160908 518862485 /nfs/dbraw/zinc/86/24/85/518862485.db2.gz HRYAZUGJEQWFIO-UHFFFAOYSA-N 1 2 336.435 3.063 50 30 EGEALO C=CC[N@H+](Cc1nc(-c2ccccc2)no1)Cc1nc(C)ccc1O ZINC000055309736 214305486 /nfs/dbraw/zinc/30/54/86/214305486.db2.gz SKGCYKNNBPBDBZ-UHFFFAOYSA-N 1 2 336.395 3.334 50 30 EGEALO C=CC[N@@H+](Cc1nc(-c2ccccc2)no1)Cc1nc(C)ccc1O ZINC000055309736 214305490 /nfs/dbraw/zinc/30/54/90/214305490.db2.gz SKGCYKNNBPBDBZ-UHFFFAOYSA-N 1 2 336.395 3.334 50 30 EGEALO CCOc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)cc1 ZINC000020624529 201370218 /nfs/dbraw/zinc/37/02/18/201370218.db2.gz QZBBUATYJNDYHF-WQRHYEAKSA-N 1 2 339.391 3.469 50 30 EGEALO Cc1cc(C=[NH+]Nc2ccc([N+](=O)[O-])cn2)ccc1N1CCCC1 ZINC000004551603 452808610 /nfs/dbraw/zinc/80/86/10/452808610.db2.gz XYRUJUKTPRIZQW-YBFXNURJSA-N 1 2 325.372 3.344 50 30 EGEALO N#Cc1cc2c(nc1Oc1ccccc1C[NH+]1CCOCC1)CCCC2 ZINC000067642439 453952440 /nfs/dbraw/zinc/95/24/40/453952440.db2.gz VEQYDHQVMHVAEW-UHFFFAOYSA-N 1 2 349.434 3.457 50 30 EGEALO O=C(CC1=C(c2cccs2)CCC1=O)Nc1c[nH+]c2n1CCCC2 ZINC000067872363 453975194 /nfs/dbraw/zinc/97/51/94/453975194.db2.gz SUDVHPSDMCJJDR-UHFFFAOYSA-N 1 2 341.436 3.426 50 30 EGEALO Cc1nc(N2CCC(C#N)(c3ccccc3)CC2)cc(C2CC(O)C2)[nH+]1 ZINC000219887901 456036283 /nfs/dbraw/zinc/03/62/83/456036283.db2.gz HIMKOUMTEBDCME-UHFFFAOYSA-N 1 2 348.450 3.085 50 30 EGEALO C=C(C)COc1cccc(C(=O)N(Cc2[nH+]ccn2C)C2CC2)c1 ZINC000055392983 518619790 /nfs/dbraw/zinc/61/97/90/518619790.db2.gz JDILMBSWPOYPFG-UHFFFAOYSA-N 1 2 325.412 3.180 50 30 EGEALO C=CCc1cc(C[N@@H+]2CCc3n[nH]cc3C2)cc(OC)c1OCC ZINC000820505669 1319901449 /nfs/dbraw/zinc/90/14/49/1319901449.db2.gz RNAXIKWTYWPSHF-UHFFFAOYSA-N 1 2 327.428 3.104 50 30 EGEALO C=CCc1cc(C[N@H+]2CCc3n[nH]cc3C2)cc(OC)c1OCC ZINC000820505669 1319901457 /nfs/dbraw/zinc/90/14/57/1319901457.db2.gz RNAXIKWTYWPSHF-UHFFFAOYSA-N 1 2 327.428 3.104 50 30 EGEALO Cc1[nH+]cc(-c2cc(-c3c[nH]c4ccccc43)nc(N)c2C#N)n1C ZINC000071661451 203102352 /nfs/dbraw/zinc/10/23/52/203102352.db2.gz JTMWMSCNVJSGIR-UHFFFAOYSA-N 1 2 328.379 3.393 50 30 EGEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c1 ZINC000013653647 201366416 /nfs/dbraw/zinc/36/64/16/201366416.db2.gz RMYCYUMPGQBDNX-YVLHZVERSA-N 1 2 325.364 3.079 50 30 EGEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+](C)C)C2=O)cc1 ZINC000020573311 201370465 /nfs/dbraw/zinc/37/04/65/201370465.db2.gz ROZIVAFMDKWBTF-YVLHZVERSA-N 1 2 339.391 3.387 50 30 EGEALO [NH2+]=C(NCCc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1 ZINC000013153287 453449735 /nfs/dbraw/zinc/44/97/35/453449735.db2.gz IRSKWUPUVXQPMX-UHFFFAOYSA-N 1 2 340.814 3.109 50 30 EGEALO CCOc1ccc(NC(=[NH2+])Nc2nc(C)cc(C(F)(F)F)n2)cc1 ZINC000018118530 453644620 /nfs/dbraw/zinc/64/46/20/453644620.db2.gz WVOTYSAYYFOYEW-UHFFFAOYSA-N 1 2 339.321 3.261 50 30 EGEALO C=CCN1c2ccccc2[C@@]2([NH2+]CCc3c4cc(C)ccc4[nH]c32)C1=O ZINC000020064218 453661978 /nfs/dbraw/zinc/66/19/78/453661978.db2.gz SDAUBHXFSFYAAR-QFIPXVFZSA-N 1 2 343.430 3.398 50 30 biogenic EGEALO N#Cc1c(N)nc2c(c1-c1ccco1)C(=[NH2+])Nc1ccccc1S2 ZINC000020094943 283077942 /nfs/dbraw/zinc/07/79/42/283077942.db2.gz CEGBCHSUKWDYSP-UHFFFAOYSA-N 1 2 333.376 3.297 50 30 EGEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2cc(Cl)ccc2Cl)CC1 ZINC000012380417 258017357 /nfs/dbraw/zinc/01/73/57/258017357.db2.gz FELIRJRJTQKFGQ-LBPRGKRZSA-N 1 2 343.254 3.091 50 30 EGEALO [NH2+]=C(NOC(=O)CC(c1ccccc1)c1ccccc1)c1cccnc1 ZINC000013598894 453473954 /nfs/dbraw/zinc/47/39/54/453473954.db2.gz GMSUQDVQSOPETG-UHFFFAOYSA-N 1 2 345.402 3.467 50 30 EGEALO O=C(C[NH+]1CCC2(CC1)OCCO2)Nc1cc(Cl)ccc1Cl ZINC000082098397 453923756 /nfs/dbraw/zinc/92/37/56/453923756.db2.gz AHPGYBGYDLFQJF-UHFFFAOYSA-N 1 2 345.226 3.420 50 30 EGEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1ccncc1 ZINC000020518047 212142978 /nfs/dbraw/zinc/14/29/78/212142978.db2.gz XUZFOABLDIWBTO-PDGQHHTCSA-N 1 2 336.391 3.389 50 30 EGEALO COc1cccc([C@@H]2CCCN2c2[nH+]cnc3c2cnn3CCC#N)c1 ZINC000097199991 454423209 /nfs/dbraw/zinc/42/32/09/454423209.db2.gz XEMKDNBVEQIMMF-KRWDZBQOSA-N 1 2 348.410 3.090 50 30 EGEALO C=CCn1c(C[N@@H+](C)C/C(C)=C/C)nnc1SC[C@@H]1CCCO1 ZINC000014999673 519178050 /nfs/dbraw/zinc/17/80/50/519178050.db2.gz ZJSOBHLUMIKGQT-HVJNQHDOSA-N 1 2 336.505 3.133 50 30 EGEALO C=CCn1c(C[N@H+](C)C/C(C)=C/C)nnc1SC[C@@H]1CCCO1 ZINC000014999673 519178056 /nfs/dbraw/zinc/17/80/56/519178056.db2.gz ZJSOBHLUMIKGQT-HVJNQHDOSA-N 1 2 336.505 3.133 50 30 EGEALO C=CCOc1ccccc1CN(CC)C(=O)C1(Cn2cc[nH+]c2)CC1 ZINC000055245062 214294887 /nfs/dbraw/zinc/29/48/87/214294887.db2.gz SAWZIIILPDNMDO-UHFFFAOYSA-N 1 2 339.439 3.277 50 30 EGEALO Oc1ccccc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019771348 212063258 /nfs/dbraw/zinc/06/32/58/212063258.db2.gz ARDWODGNHLSJCV-DEDYPNTBSA-N 1 2 329.831 3.197 50 30 EGEALO C=CCn1c(SCc2cn3ccccc3[nH+]2)nnc1-c1ccccn1 ZINC000006699692 258044857 /nfs/dbraw/zinc/04/48/57/258044857.db2.gz ZKQDRBOZCNLCED-UHFFFAOYSA-N 1 2 348.435 3.466 50 30 EGEALO CO/N=C(/C[NH+]1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 ZINC000020389748 453664918 /nfs/dbraw/zinc/66/49/18/453664918.db2.gz SCOKCLHDACHVAZ-PYCFMQQDSA-N 1 2 345.393 3.138 50 30 EGEALO CCCn1cc(-c2cc(-c3[nH+]c(CC)[nH]c3C)c(C#N)c(N)n2)c(C)n1 ZINC000071499220 454207179 /nfs/dbraw/zinc/20/71/79/454207179.db2.gz HZMOLRPKAQNQQG-UHFFFAOYSA-N 1 2 349.442 3.378 50 30 EGEALO Cc1csc([C@H]2C[N@H+](CCCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065473903 454572284 /nfs/dbraw/zinc/57/22/84/454572284.db2.gz KIKQMXXYZQFEFF-QGZVFWFLSA-N 1 2 343.452 3.166 50 30 EGEALO Cc1csc([C@H]2C[N@@H+](CCCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065473903 454572287 /nfs/dbraw/zinc/57/22/87/454572287.db2.gz KIKQMXXYZQFEFF-QGZVFWFLSA-N 1 2 343.452 3.166 50 30 EGEALO C=C(C)CN(CC)C(=O)c1cc(Cn2c(C)[nH+]c3ccccc32)on1 ZINC000012448835 518597076 /nfs/dbraw/zinc/59/70/76/518597076.db2.gz RSDDDGBJTDVSEC-UHFFFAOYSA-N 1 2 338.411 3.419 50 30 EGEALO C=C(C)COc1c(C[NH2+][C@H](C)c2ncnn2CC)cccc1OC ZINC000055109081 518610843 /nfs/dbraw/zinc/61/08/43/518610843.db2.gz BEPCHNFSIWZVQK-CQSZACIVSA-N 1 2 330.432 3.112 50 30 EGEALO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cn2)c(OC)c1 ZINC000015685705 520885444 /nfs/dbraw/zinc/88/54/44/520885444.db2.gz LFTSCURAEKHGAB-ODLFYWEKSA-N 1 2 343.387 3.291 50 30 EGEALO C=CC[N@H+](CC#Cc1ccccc1)Cc1cccn1-c1ncccn1 ZINC000055393089 214316958 /nfs/dbraw/zinc/31/69/58/214316958.db2.gz IKHXJQBBFJVGLX-UHFFFAOYSA-N 1 2 328.419 3.307 50 30 EGEALO C=CC[N@@H+](CC#Cc1ccccc1)Cc1cccn1-c1ncccn1 ZINC000055393089 214316960 /nfs/dbraw/zinc/31/69/60/214316960.db2.gz IKHXJQBBFJVGLX-UHFFFAOYSA-N 1 2 328.419 3.307 50 30 EGEALO COC(=O)c1c(/N=C/c2cccc(C)c2O)sc2c1CC[N@H+](C)C2 ZINC000004859738 210304667 /nfs/dbraw/zinc/30/46/67/210304667.db2.gz CIEYJKJMSHVCQZ-DJKKODMXSA-N 1 2 344.436 3.287 50 30 EGEALO COC(=O)c1c(/N=C/c2cccc(C)c2O)sc2c1CC[N@@H+](C)C2 ZINC000004859738 210304670 /nfs/dbraw/zinc/30/46/70/210304670.db2.gz CIEYJKJMSHVCQZ-DJKKODMXSA-N 1 2 344.436 3.287 50 30 EGEALO N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)C[C@@H]3CCCC[C@]31[NH+]=2 ZINC000000494032 452607810 /nfs/dbraw/zinc/60/78/10/452607810.db2.gz JFTMWZCGZPOWHG-PGRDOPGGSA-N 1 2 342.446 3.442 50 30 EGEALO Cc1cc(F)ccc1C[N@H+]1CC(=O)N(c2ccc(C#N)cc2)C[C@H]1C ZINC000082121537 453925351 /nfs/dbraw/zinc/92/53/51/453925351.db2.gz IHGQYHHYJXCDTG-OAHLLOKOSA-N 1 2 337.398 3.243 50 30 EGEALO Cc1cc(F)ccc1C[N@@H+]1CC(=O)N(c2ccc(C#N)cc2)C[C@H]1C ZINC000082121537 453925353 /nfs/dbraw/zinc/92/53/53/453925353.db2.gz IHGQYHHYJXCDTG-OAHLLOKOSA-N 1 2 337.398 3.243 50 30 EGEALO Cc1cc(O)ccc1-c1cc(-c2ccc(N(C)C)[nH+]c2)c(C#N)c(N)n1 ZINC000071763107 454215847 /nfs/dbraw/zinc/21/58/47/454215847.db2.gz WIJJAPXIHFGFLH-UHFFFAOYSA-N 1 2 345.406 3.345 50 30 EGEALO Cc1cccc(OCC(=O)ONC(=[NH2+])c2ccccc2Cl)c1C ZINC000005065406 524722518 /nfs/dbraw/zinc/72/25/18/524722518.db2.gz HZLLLERKMCDMGM-UHFFFAOYSA-N 1 2 332.787 3.199 50 30 EGEALO NC(=S)N/[NH+]=C/c1cc(-c2ccccc2)oc1N1CCCCC1 ZINC000002765478 452720825 /nfs/dbraw/zinc/72/08/25/452720825.db2.gz AYINQKMZCRTFKH-XDHOZWIPSA-N 1 2 328.441 3.104 50 30 EGEALO CCOC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3C#N)o2)CC1 ZINC000223279731 456054907 /nfs/dbraw/zinc/05/49/07/456054907.db2.gz NAANZYGKSHQHRG-UHFFFAOYSA-N 1 2 339.395 3.092 50 30 EGEALO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cn2)c(OC)c1 ZINC000004047976 520882022 /nfs/dbraw/zinc/88/20/22/520882022.db2.gz LFTSCURAEKHGAB-YBFXNURJSA-N 1 2 343.387 3.291 50 30 EGEALO C=C(C)COc1ccccc1C[NH+]1CCN(C(=O)C(C)(C)C)CC1 ZINC000055404715 214319469 /nfs/dbraw/zinc/31/94/69/214319469.db2.gz XMDDFOVQORGKQK-UHFFFAOYSA-N 1 2 330.472 3.332 50 30 EGEALO C[C@@H](Oc1cccc(Cl)c1)c1ccnc2nc(/[NH+]=C/N(C)C)nn21 ZINC000100554942 219101850 /nfs/dbraw/zinc/10/18/50/219101850.db2.gz QCIDABMIGABSSL-VURRPDKYSA-N 1 2 344.806 3.139 50 30 EGEALO C[C@@H]1CCCC[C@H]1N1CNC(Nc2nc3ccccc3s2)=[NH+]C1 ZINC000017014323 277686116 /nfs/dbraw/zinc/68/61/16/277686116.db2.gz FDWGGRWUHUOODU-TZMCWYRMSA-N 1 2 329.473 3.272 50 30 EGEALO N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)C[C@H]3CCCC[C@]31[NH+]=2 ZINC000000494033 452608811 /nfs/dbraw/zinc/60/88/11/452608811.db2.gz JFTMWZCGZPOWHG-XMSQKQJNSA-N 1 2 342.446 3.442 50 30 EGEALO N#CCCn1ncc2c1nc[nH+]c2N1CC=C(c2ccccc2)CC1 ZINC000065520149 454583474 /nfs/dbraw/zinc/58/34/74/454583474.db2.gz MYRVRRZRJJVBJV-UHFFFAOYSA-N 1 2 330.395 3.034 50 30 EGEALO CC[C@H]1c2ccsc2CCN1c1[nH+]cnc2c1cnn2CCC#N ZINC000065542865 454588160 /nfs/dbraw/zinc/58/81/60/454588160.db2.gz XXTSQCXYWOJDSS-AWEZNQCLSA-N 1 2 338.440 3.315 50 30 EGEALO OCC#Cc1ccc(C[N@@H+]2CCc3[nH]c4ccc(F)cc4c3C2)s1 ZINC000067803553 215215586 /nfs/dbraw/zinc/21/55/86/215215586.db2.gz UQKOUFAEJQEADS-UHFFFAOYSA-N 1 2 340.423 3.271 50 30 EGEALO OCC#Cc1ccc(C[N@H+]2CCc3[nH]c4ccc(F)cc4c3C2)s1 ZINC000067803553 215215590 /nfs/dbraw/zinc/21/55/90/215215590.db2.gz UQKOUFAEJQEADS-UHFFFAOYSA-N 1 2 340.423 3.271 50 30 EGEALO C=CC[NH+]1CCN(C(=O)c2cc(Br)ccc2Cl)CC1 ZINC000020160951 212108545 /nfs/dbraw/zinc/10/85/45/212108545.db2.gz OSEHVBICQLRFBM-UHFFFAOYSA-N 1 2 343.652 3.046 50 30 EGEALO COc1ccc(NC(=S)N/[NH+]=C/c2ccc(N(C)C)cc2)cc1 ZINC000002506454 452702742 /nfs/dbraw/zinc/70/27/42/452702742.db2.gz PXOYWTLNOSMXTP-LDADJPATSA-N 1 2 328.441 3.082 50 30 EGEALO COc1cccc(/C=C/c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)c1 ZINC000008494523 453208543 /nfs/dbraw/zinc/20/85/43/453208543.db2.gz SGRFAPKWFZGURD-VOTSOKGWSA-N 1 2 349.394 3.424 50 30 EGEALO CCCCCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000013116178 453446729 /nfs/dbraw/zinc/44/67/29/453446729.db2.gz CUDAUFWNWXEKQT-UHFFFAOYSA-N 1 2 327.476 3.143 50 30 EGEALO CCCCCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000013116178 453446740 /nfs/dbraw/zinc/44/67/40/453446740.db2.gz CUDAUFWNWXEKQT-UHFFFAOYSA-N 1 2 327.476 3.143 50 30 EGEALO CC(C)c1nc(C#N)c(NC[C@@H](c2ccccc2)[NH+]2CCOCC2)o1 ZINC000027748685 453820257 /nfs/dbraw/zinc/82/02/57/453820257.db2.gz YTAKQHNXOFJVAL-KRWDZBQOSA-N 1 2 340.427 3.155 50 30 EGEALO C=CC[N@H+](CC#Cc1ccccc1)Cc1cc2c(cc1OC)OCO2 ZINC000055342247 518744963 /nfs/dbraw/zinc/74/49/63/518744963.db2.gz OIUGFVFEUYVLCH-UHFFFAOYSA-N 1 2 335.403 3.464 50 30 EGEALO C=CC[N@@H+](CC#Cc1ccccc1)Cc1cc2c(cc1OC)OCO2 ZINC000055342247 518744969 /nfs/dbraw/zinc/74/49/69/518744969.db2.gz OIUGFVFEUYVLCH-UHFFFAOYSA-N 1 2 335.403 3.464 50 30 EGEALO C#CC[N@@H+](CC=C)Cc1nc(-c2ccc(OC)cc2OC)oc1C ZINC000020599858 212151661 /nfs/dbraw/zinc/15/16/61/212151661.db2.gz DXCCXEHYCMMOOG-UHFFFAOYSA-N 1 2 326.396 3.288 50 30 EGEALO C#CC[N@H+](CC=C)Cc1nc(-c2ccc(OC)cc2OC)oc1C ZINC000020599858 212151665 /nfs/dbraw/zinc/15/16/65/212151665.db2.gz DXCCXEHYCMMOOG-UHFFFAOYSA-N 1 2 326.396 3.288 50 30 EGEALO O=C(C[NH+]1CCCCC1)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000019818018 212071902 /nfs/dbraw/zinc/07/19/02/212071902.db2.gz BBYDGROCUMXZEJ-UHFFFAOYSA-N 1 2 347.400 3.187 50 30 EGEALO CCc1[nH]c(C)c(-c2cc(-c3ccc(O)c(OC)c3)nc(N)c2C#N)[nH+]1 ZINC000067973843 215264236 /nfs/dbraw/zinc/26/42/36/215264236.db2.gz DVXCXBGGCUYSLN-UHFFFAOYSA-N 1 2 349.394 3.178 50 30 EGEALO Cc1ccc(OCC(=O)ONC(=[NH2+])c2ccccc2Cl)cc1C ZINC000004819526 525397118 /nfs/dbraw/zinc/39/71/18/525397118.db2.gz DOSZMCDSTKFSRG-UHFFFAOYSA-N 1 2 332.787 3.199 50 30 EGEALO N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1ccc(-n2cc[nH+]c2)cc1 ZINC000071763860 283077984 /nfs/dbraw/zinc/07/79/84/283077984.db2.gz OZRKLESKIRKVEL-UHFFFAOYSA-N 1 2 326.363 3.383 50 30 EGEALO C=CCn1c2ccccc2n(C[C@@H](O)c2ccc(OCC)cc2)c1=[NH2+] ZINC000019854824 212076226 /nfs/dbraw/zinc/07/62/26/212076226.db2.gz DERGUDDBYPWAJK-LJQANCHMSA-N 1 2 337.423 3.241 50 30 EGEALO CCc1[nH]c(C)c(-c2c3c(nc(N)c2C#N)-c2cccc(O)c2C3)[nH+]1 ZINC000071405867 454206827 /nfs/dbraw/zinc/20/68/27/454206827.db2.gz KCKQRXZKXNKZPL-UHFFFAOYSA-N 1 2 331.379 3.073 50 30 EGEALO COc1ccccc1/C=C1/Oc2c(ccc(O)c2C[NH+](C)C)C1=O ZINC000036065966 213059566 /nfs/dbraw/zinc/05/95/66/213059566.db2.gz GYLNOABESDDCBO-LICLKQGHSA-N 1 2 325.364 3.079 50 30 EGEALO N#Cc1ccc(C(=O)N2CCC(c3[nH+]ccn3CC3CC3)CC2)cc1 ZINC000082157609 453926685 /nfs/dbraw/zinc/92/66/85/453926685.db2.gz ZLNWRKBGVIHLFA-UHFFFAOYSA-N 1 2 334.423 3.185 50 30 EGEALO C=C(C)COc1ccc(C(=O)N(C)CCCc2[nH+]ccn2C)cc1 ZINC000055243698 518613869 /nfs/dbraw/zinc/61/38/69/518613869.db2.gz PESCPPSFBFRSRD-UHFFFAOYSA-N 1 2 327.428 3.080 50 30 EGEALO N#Cc1c(N)nc2c(c1-c1cccnc1)C(=[NH2+])Nc1ccccc1S2 ZINC000020094945 283077981 /nfs/dbraw/zinc/07/79/81/283077981.db2.gz WYIMVPREGOIHRS-UHFFFAOYSA-N 1 2 344.403 3.099 50 30 EGEALO Cc1cc(O)c(C[NH+]2CCCC2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000020573598 212148501 /nfs/dbraw/zinc/14/85/01/212148501.db2.gz VUOXLDWFLGVSQN-YVLHZVERSA-N 1 2 336.391 3.308 50 30 EGEALO Cn1c[nH+]cc1Cn1ccc(-c2cccc(-c3ccc(C#N)cn3)c2)n1 ZINC000019114082 212000846 /nfs/dbraw/zinc/00/08/46/212000846.db2.gz DIMQCNCMYGIDNT-UHFFFAOYSA-N 1 2 340.390 3.266 50 30 EGEALO COc1ccc(-c2nc(N)c(C#N)c(-c3c[nH+]c(C)n3C)c2C)cc1 ZINC000071754649 286264138 /nfs/dbraw/zinc/26/41/38/286264138.db2.gz PZEXVPSJDMIGLH-UHFFFAOYSA-N 1 2 333.395 3.228 50 30 EGEALO O=C(C[NH+]1CCC2(CC1)OCCO2)Nc1cc(Cl)cc(Cl)c1 ZINC000082111353 453924890 /nfs/dbraw/zinc/92/48/90/453924890.db2.gz FRJOPHSERMMNJG-UHFFFAOYSA-N 1 2 345.226 3.420 50 30 EGEALO Cc1cc(C)n(-c2cc(N[NH+]=Cc3ccc(N(C)C)cc3)nc(C)n2)n1 ZINC000032492053 278673737 /nfs/dbraw/zinc/67/37/37/278673737.db2.gz IEKNHDAPMDTVBM-NDENLUEZSA-N 1 2 349.442 3.100 50 30 EGEALO Cc1ccccc1-c1cccc([C@H](C#CCCO)[NH+]2CCOCC2)c1 ZINC000096140856 454293245 /nfs/dbraw/zinc/29/32/45/454293245.db2.gz WZWCPAAKFBPFFN-QFIPXVFZSA-N 1 2 335.447 3.421 50 30 EGEALO CCC(NCCc1[nH]c2ccccc2[nH+]1)=C1C(=O)CC(C)(C)CC1=O ZINC000100160985 219092950 /nfs/dbraw/zinc/09/29/50/219092950.db2.gz XCDHFEHCLZUSRI-UHFFFAOYSA-N 1 2 339.439 3.317 50 30 EGEALO N#Cc1nc(-c2ccccc2Cl)oc1NCCC[NH+]1CCOCC1 ZINC000020132586 212103842 /nfs/dbraw/zinc/10/38/42/212103842.db2.gz KIOMSTTUBSHRPL-UHFFFAOYSA-N 1 2 346.818 3.001 50 30 EGEALO C=CCn1c2ccccc2n(C[C@H](O)c2ccc(Cl)cc2)c1=[NH2+] ZINC000019854806 212076702 /nfs/dbraw/zinc/07/67/02/212076702.db2.gz XYQHBZYXGYAYDS-KRWDZBQOSA-N 1 2 327.815 3.495 50 30 EGEALO CCCCNc1nc(N2CCCCC2)c(C#N)c2c1C[N@H+](C)CC2 ZINC000005736789 452899296 /nfs/dbraw/zinc/89/92/96/452899296.db2.gz JVFKRZPBFWFWDV-UHFFFAOYSA-N 1 2 327.476 3.143 50 30 EGEALO CCCCNc1nc(N2CCCCC2)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000005736789 452899300 /nfs/dbraw/zinc/89/93/00/452899300.db2.gz JVFKRZPBFWFWDV-UHFFFAOYSA-N 1 2 327.476 3.143 50 30 EGEALO C#CC[N@@H+](CC=C)Cc1nc(-c2cc(OC)ccc2OC)oc1C ZINC000020999731 518259090 /nfs/dbraw/zinc/25/90/90/518259090.db2.gz XRKSPAUHRZFCJU-UHFFFAOYSA-N 1 2 326.396 3.288 50 30 EGEALO C#CC[N@H+](CC=C)Cc1nc(-c2cc(OC)ccc2OC)oc1C ZINC000020999731 518259098 /nfs/dbraw/zinc/25/90/98/518259098.db2.gz XRKSPAUHRZFCJU-UHFFFAOYSA-N 1 2 326.396 3.288 50 30 EGEALO C=CCN1c2ccccc2[C@@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000020064198 277861915 /nfs/dbraw/zinc/86/19/15/277861915.db2.gz RWYJOGFEAKHHNP-NRFANRHFSA-N 1 2 329.403 3.090 50 30 biogenic EGEALO CCC(=O)C1=C(NCCc2[nH]c3ccccc3[nH+]2)CC(C)(C)CC1=O ZINC000001425779 452663261 /nfs/dbraw/zinc/66/32/61/452663261.db2.gz XMRGACFURZVPAD-UHFFFAOYSA-N 1 2 339.439 3.317 50 30 EGEALO COc1ccc(OC)c(-c2nc(C[NH+]3CCC(C#N)CC3)c(C)o2)c1 ZINC000071639266 454210050 /nfs/dbraw/zinc/21/00/50/454210050.db2.gz OGVJZUQWCNFYTO-UHFFFAOYSA-N 1 2 341.411 3.403 50 30 EGEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000020311750 518862034 /nfs/dbraw/zinc/86/20/34/518862034.db2.gz WSLNMVTVDIPPNG-GFCCVEGCSA-N 1 2 343.254 3.091 50 30 EGEALO N#Cc1nc(-c2ccc(Cl)cc2)oc1NCCC[NH+]1CCOCC1 ZINC000019862943 212077000 /nfs/dbraw/zinc/07/70/00/212077000.db2.gz KLIKBWIWGMCSBL-UHFFFAOYSA-N 1 2 346.818 3.001 50 30 EGEALO CC1=C[C@@H](c2ccccc2)N2N=C(NC(=O)c3ccccc3)NC2=[NH+]1 ZINC000004844703 276184291 /nfs/dbraw/zinc/18/42/91/276184291.db2.gz KFEBYWRIZAWKMJ-INIZCTEOSA-N 1 2 331.379 3.182 50 30 EGEALO [NH2+]=C(NOC(=O)C(c1ccccc1)c1ccccc1)c1cccnc1 ZINC000005027377 526807627 /nfs/dbraw/zinc/80/76/27/526807627.db2.gz GUKBELCODPYZJR-UHFFFAOYSA-N 1 2 331.375 3.077 50 30 EGEALO Oc1cccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000019773242 212063958 /nfs/dbraw/zinc/06/39/58/212063958.db2.gz JVPGCENVDPAAFH-DEDYPNTBSA-N 1 2 329.831 3.197 50 30 EGEALO N#CC(C#N)=c1ccc2c(c1)N1C3=C(CCCC3)C[C@H]3CCCC[C@@]31[NH+]=2 ZINC000000494035 303138228 /nfs/dbraw/zinc/13/82/28/303138228.db2.gz JFTMWZCGZPOWHG-GCJKJVERSA-N 1 2 342.446 3.442 50 30 EGEALO N#Cc1ccccc1C(=O)N1CCC(c2[nH+]ccn2CC2CC2)CC1 ZINC000082083160 453922454 /nfs/dbraw/zinc/92/24/54/453922454.db2.gz FQFVFEVIJHLSFZ-UHFFFAOYSA-N 1 2 334.423 3.185 50 30 EGEALO CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C[N@H+](C)CC2 ZINC000019889338 212079826 /nfs/dbraw/zinc/07/98/26/212079826.db2.gz AKIRJQPKRWOYLW-UHFFFAOYSA-N 1 2 337.448 3.289 50 30 EGEALO CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)C[N@@H+](C)CC2 ZINC000019889338 212079827 /nfs/dbraw/zinc/07/98/27/212079827.db2.gz AKIRJQPKRWOYLW-UHFFFAOYSA-N 1 2 337.448 3.289 50 30 EGEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2cc(Cl)ccc2Cl)CC1 ZINC000012380418 258017486 /nfs/dbraw/zinc/01/74/86/258017486.db2.gz FELIRJRJTQKFGQ-GFCCVEGCSA-N 1 2 343.254 3.091 50 30 EGEALO Cc1cc(C)cc(N2CCc3nc(N)c(C#N)c(-c4c[nH]c[nH+]4)c3C2)c1 ZINC000072167298 280419583 /nfs/dbraw/zinc/41/95/83/280419583.db2.gz LZOUHTKVVCRPSK-UHFFFAOYSA-N 1 2 344.422 3.105 50 30 EGEALO N#Cc1cccc(C(=O)N2CCC[C@H](c3[nH+]ccn3CC3CC3)C2)c1 ZINC000095506057 454224268 /nfs/dbraw/zinc/22/42/68/454224268.db2.gz IHQVWUNOBJWQFT-SFHVURJKSA-N 1 2 334.423 3.185 50 30 EGEALO C=CCn1c(C[N@@H+](C)C/C(C)=C/C)nnc1SC[C@H]1CCCO1 ZINC000014999676 519177245 /nfs/dbraw/zinc/17/72/45/519177245.db2.gz ZJSOBHLUMIKGQT-SXSSENBOSA-N 1 2 336.505 3.133 50 30 EGEALO C=CCn1c(C[N@H+](C)C/C(C)=C/C)nnc1SC[C@H]1CCCO1 ZINC000014999676 519177252 /nfs/dbraw/zinc/17/72/52/519177252.db2.gz ZJSOBHLUMIKGQT-SXSSENBOSA-N 1 2 336.505 3.133 50 30 EGEALO C=CCn1c2ccccc2n(C[C@H](O)c2ccc(OCC)cc2)c1=[NH2+] ZINC000019854822 212076313 /nfs/dbraw/zinc/07/63/13/212076313.db2.gz DERGUDDBYPWAJK-IBGZPJMESA-N 1 2 337.423 3.241 50 30 EGEALO C=C(C)COc1ccc(C(=O)NCCc2cn3ccccc3[nH+]2)cc1 ZINC000055053095 258015007 /nfs/dbraw/zinc/01/50/07/258015007.db2.gz MUSBNIVMDVBSIS-UHFFFAOYSA-N 1 2 335.407 3.262 50 30 EGEALO c1ccc2sc(NC3=[NH+]CN(C4CCCCCC4)CN3)nc2c1 ZINC000017016458 285533583 /nfs/dbraw/zinc/53/35/83/285533583.db2.gz NAKPTCJEUFGRFS-UHFFFAOYSA-N 1 2 329.473 3.416 50 30 EGEALO CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1[nH]cc[nH+]1)OCO3 ZINC000018197401 278184443 /nfs/dbraw/zinc/18/44/43/278184443.db2.gz QLHLERFSRHHDHH-MRXNPFEDSA-N 1 2 337.379 3.339 50 30 EGEALO N#Cc1cccc(C(=O)NCCCn2cc[nH+]c2-c2ccccc2)c1 ZINC000085555004 454032957 /nfs/dbraw/zinc/03/29/57/454032957.db2.gz PIQYBFRVRHRQHG-UHFFFAOYSA-N 1 2 330.391 3.242 50 30 EGEALO CCC#CCN1CCn2nc(C[N@H+](C)Cc3sccc3C)cc2C1 ZINC000072163563 454274165 /nfs/dbraw/zinc/27/41/65/454274165.db2.gz DWAOLLIUBXGUGE-UHFFFAOYSA-N 1 2 342.512 3.114 50 30 EGEALO CCC#CCN1CCn2nc(C[N@@H+](C)Cc3sccc3C)cc2C1 ZINC000072163563 454274168 /nfs/dbraw/zinc/27/41/68/454274168.db2.gz DWAOLLIUBXGUGE-UHFFFAOYSA-N 1 2 342.512 3.114 50 30 EGEALO N#CCCn1ncc2c1nc[nH+]c2N[C@@H]1CCSc2ccccc21 ZINC000065520136 454582646 /nfs/dbraw/zinc/58/26/46/454582646.db2.gz QVOUPJIYPMZLKT-CQSZACIVSA-N 1 2 336.424 3.389 50 30 EGEALO N#Cc1ccccc1C[N@H+](CCCn1ccnc1)Cc1cccnc1 ZINC000055036780 214267062 /nfs/dbraw/zinc/26/70/62/214267062.db2.gz KESBGLGDWFSRAR-UHFFFAOYSA-N 1 2 331.423 3.242 50 30 EGEALO N#Cc1ccccc1C[N@@H+](CCCn1ccnc1)Cc1cccnc1 ZINC000055036780 214267064 /nfs/dbraw/zinc/26/70/64/214267064.db2.gz KESBGLGDWFSRAR-UHFFFAOYSA-N 1 2 331.423 3.242 50 30 EGEALO N#Cc1ccccc1CN(CCCn1cc[nH+]c1)Cc1cccnc1 ZINC000055036780 214267066 /nfs/dbraw/zinc/26/70/66/214267066.db2.gz KESBGLGDWFSRAR-UHFFFAOYSA-N 1 2 331.423 3.242 50 30 EGEALO N#Cc1nc(-c2cccc3ccccc32)oc1NCC[NH+]1CCOCC1 ZINC000020357562 212122058 /nfs/dbraw/zinc/12/20/58/212122058.db2.gz KWBKEIGMVBUGGD-UHFFFAOYSA-N 1 2 348.406 3.111 50 30 EGEALO Cc1cc(C)cc(OCC(=O)ONC(=[NH2+])c2ccccc2Cl)c1 ZINC000013635642 258056065 /nfs/dbraw/zinc/05/60/65/258056065.db2.gz KRHNITUNFLTWJN-UHFFFAOYSA-N 1 2 332.787 3.199 50 30 EGEALO Cc1ccc(NC(=[NH2+])Nc2nc(C)cc(N3CCCCC3)n2)c(C)c1 ZINC000013522694 453468047 /nfs/dbraw/zinc/46/80/47/453468047.db2.gz FTUASJMDPFCADW-UHFFFAOYSA-N 1 2 338.459 3.450 50 30 EGEALO C=CCN1c2ccccc2[C@]2([NH2+]CCc3c4cc(F)ccc4[nH]c32)C1=O ZINC000020064209 453661858 /nfs/dbraw/zinc/66/18/58/453661858.db2.gz PCFMPFDVGZSEFI-OAQYLSRUSA-N 1 2 347.393 3.229 50 30 biogenic EGEALO Cc1csc([C@@H]2C[N@H+](CCCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065473901 454572317 /nfs/dbraw/zinc/57/23/17/454572317.db2.gz KIKQMXXYZQFEFF-KRWDZBQOSA-N 1 2 343.452 3.166 50 30 EGEALO Cc1csc([C@@H]2C[N@@H+](CCCOc3ccc(C#N)cc3)CCO2)n1 ZINC000065473901 454572322 /nfs/dbraw/zinc/57/23/22/454572322.db2.gz KIKQMXXYZQFEFF-KRWDZBQOSA-N 1 2 343.452 3.166 50 30 EGEALO COc1ccc(C)cc1NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000008682729 453222098 /nfs/dbraw/zinc/22/20/98/453222098.db2.gz UYUMUOMARMYKFR-UHFFFAOYSA-N 1 2 342.468 3.138 50 30 EGEALO O=C(C[N@@H+]1CCc2cc3c(cc2C1)OCCCO3)Nc1ccccc1 ZINC000082058976 453922248 /nfs/dbraw/zinc/92/22/48/453922248.db2.gz GQGJCWGYQYFVOP-UHFFFAOYSA-N 1 2 338.407 3.494 50 30 biogenic EGEALO O=C(C[N@H+]1CCc2cc3c(cc2C1)OCCCO3)Nc1ccccc1 ZINC000082058976 453922252 /nfs/dbraw/zinc/92/22/52/453922252.db2.gz GQGJCWGYQYFVOP-UHFFFAOYSA-N 1 2 338.407 3.494 50 30 biogenic EGEALO Cc1ccccc1-c1cccc([C@@H](C#CCCO)[NH+]2CCOCC2)c1 ZINC000096140855 454293274 /nfs/dbraw/zinc/29/32/74/454293274.db2.gz WZWCPAAKFBPFFN-JOCHJYFZSA-N 1 2 335.447 3.421 50 30 EGEALO CC1CC[NH+](CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 ZINC000005524014 210482593 /nfs/dbraw/zinc/48/25/93/210482593.db2.gz KVTRMBWBQOOITL-CYBMUJFWSA-N 1 2 331.485 3.415 50 30 EGEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)cc1 ZINC000013653761 453478714 /nfs/dbraw/zinc/47/87/14/453478714.db2.gz DSXPXGQWHHKIMD-YVLHZVERSA-N 1 2 325.364 3.079 50 30 EGEALO C=CCN1c2ccccc2[C@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000020064197 453661514 /nfs/dbraw/zinc/66/15/14/453661514.db2.gz RWYJOGFEAKHHNP-OAQYLSRUSA-N 1 2 329.403 3.090 50 30 biogenic EGEALO C=CCc1cc(-c2[nH+]ccn2Cc2nccs2)cc(OC)c1O ZINC000082108026 453924424 /nfs/dbraw/zinc/92/44/24/453924424.db2.gz PDVDCPFLVVHENK-UHFFFAOYSA-N 1 2 327.409 3.498 50 30 EGEALO N#Cc1nc(-c2cccc(Cl)c2)oc1NCCC[NH+]1CCOCC1 ZINC000020394305 212124166 /nfs/dbraw/zinc/12/41/66/212124166.db2.gz FDIWUBOJZGLQMH-UHFFFAOYSA-N 1 2 346.818 3.001 50 30 EGEALO C[N@@H+]1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1 ZINC000004808361 210281769 /nfs/dbraw/zinc/28/17/69/210281769.db2.gz UVLUETGYXKQLMD-ZVBGSRNCSA-N 1 2 338.436 3.067 50 30 EGEALO C[N@H+]1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1 ZINC000004808361 210281772 /nfs/dbraw/zinc/28/17/72/210281772.db2.gz UVLUETGYXKQLMD-ZVBGSRNCSA-N 1 2 338.436 3.067 50 30 EGEALO C[C@H]1CCCC[C@@H]1N1CNC(Nc2nc3ccccc3s2)=[NH+]C1 ZINC000009011903 279655067 /nfs/dbraw/zinc/65/50/67/279655067.db2.gz FDWGGRWUHUOODU-JSGCOSHPSA-N 1 2 329.473 3.272 50 30 EGEALO Cc1ccccc1OCc1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000002203352 452690840 /nfs/dbraw/zinc/69/08/40/452690840.db2.gz KYXXDVMQELOODJ-UHFFFAOYSA-N 1 2 337.383 3.132 50 30 EGEALO