smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CC(=O)Nc1c(F)cccc1F)Cc1ccccc1 ZINC000082049851 1126754781 /nfs/dbraw/zinc/75/47/81/1126754781.db2.gz FPPSYTBCDZGAQE-UHFFFAOYSA-N 1 1 290.313 3.685 50 30 CHEAMO C[N@@H+](CC(=O)Nc1c(F)cccc1F)Cc1ccccc1 ZINC000082049851 1126754782 /nfs/dbraw/zinc/75/47/82/1126754782.db2.gz FPPSYTBCDZGAQE-UHFFFAOYSA-N 1 1 290.313 3.685 50 30 CHEAMO CCCN1CCC([NH2+]CC(CC)(CC)CCC#N)CC1 ZINC000032541550 1127941717 /nfs/dbraw/zinc/94/17/17/1127941717.db2.gz AIFMRKXIFVLKKJ-UHFFFAOYSA-N 1 1 279.472 3.561 50 30 CHEAMO C[C@@H]([NH2+]CC1(C#N)CCC1)c1ccc(OC(F)F)cc1 ZINC000450670242 1120228100 /nfs/dbraw/zinc/22/81/00/1120228100.db2.gz RNFPUPMQYYXPSP-LLVKDONJSA-N 1 1 280.318 3.632 50 30 CHEAMO C(=[NH+]/CCc1c[nH]c2ccccc12)\c1ccc2c(c1)OCO2 ZINC000196908627 1128908672 /nfs/dbraw/zinc/90/86/72/1128908672.db2.gz QAQKPIYOJBRISQ-VXLYETTFSA-N 1 1 292.338 3.558 50 30 CHEAMO CCN(CC)c1ccc(C=[NH+]Nc2ccc(C)cc2)c(O)c1 ZINC000606346856 1121666103 /nfs/dbraw/zinc/66/61/03/1121666103.db2.gz ZJZFJLJEUYVXQM-UHFFFAOYSA-N 1 1 297.402 3.993 50 30 CHEAMO COc1ccc(C)cc1C[N@@H+](C)Cc1cccc(C#N)c1 ZINC000015312203 1122815896 /nfs/dbraw/zinc/81/58/96/1122815896.db2.gz NGUYUFJUVYWHEK-UHFFFAOYSA-N 1 1 280.371 3.507 50 30 CHEAMO N#Cc1cccc(C[N@H+]2CCC[C@H]2c2ccsc2)c1 ZINC000036395374 567000572 /nfs/dbraw/zinc/00/05/72/567000572.db2.gz OOEZVBOTNZHVGW-INIZCTEOSA-N 1 1 268.385 3.957 50 30 CHEAMO N#CCC[C@H](C#N)C[N@@H+]1CCC[C@@H](c2ccc(F)cc2)CC1 ZINC000378500895 567197752 /nfs/dbraw/zinc/19/77/52/567197752.db2.gz YKANLMUMBYJQEZ-HZPDHXFCSA-N 1 1 299.393 3.839 50 30 CHEAMO COCCC[NH+]=C(Nc1cc(C)c(C)cc1C)SC ZINC000004347924 567857084 /nfs/dbraw/zinc/85/70/84/567857084.db2.gz VCNHCBGLFPTETF-UHFFFAOYSA-N 1 1 280.437 3.779 50 30 CHEAMO C[N@@H+](Cc1ccccc1C#N)Cc1cccc2ncccc12 ZINC000065436219 567899189 /nfs/dbraw/zinc/89/91/89/567899189.db2.gz YQDNUQFMNMBQBT-UHFFFAOYSA-N 1 1 287.366 3.738 50 30 CHEAMO C[C@@H]1CCC[N@H+](CC(=O)Nc2nc3ccccc3s2)C1 ZINC000050097569 567924996 /nfs/dbraw/zinc/92/49/96/567924996.db2.gz XMOAPXCJWGXCKX-LLVKDONJSA-N 1 1 289.404 3.616 50 30 CHEAMO C[C@@H]1CCC[N@@H+](CC(=O)Nc2nc3ccccc3s2)C1 ZINC000050097569 567924998 /nfs/dbraw/zinc/92/49/98/567924998.db2.gz XMOAPXCJWGXCKX-LLVKDONJSA-N 1 1 289.404 3.616 50 30 CHEAMO COc1cccc([C@@H]2CCC[N@H+]2Cc2cccc(C#N)c2)c1 ZINC000009903167 170389119 /nfs/dbraw/zinc/38/91/19/170389119.db2.gz XFDCWNWICPEKQZ-IBGZPJMESA-N 1 1 292.382 3.904 50 30 CHEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1ccccc1C ZINC000036099980 566993918 /nfs/dbraw/zinc/99/39/18/566993918.db2.gz NVGBXUDDQMGHBZ-QGZVFWFLSA-N 1 1 261.409 3.534 50 30 CHEAMO CCC[N@@H+](Cc1cccc(C#N)c1)Cc1ccccc1OC ZINC000055342616 567101686 /nfs/dbraw/zinc/10/16/86/567101686.db2.gz DTBMTEFUUPCSBM-UHFFFAOYSA-N 1 1 294.398 3.979 50 30 CHEAMO C[C@@H](C1CC1)[N@H+](CCC#N)Cc1ccc2ccccc2n1 ZINC000071914556 567860391 /nfs/dbraw/zinc/86/03/91/567860391.db2.gz GVVKGMHFAUXREJ-AWEZNQCLSA-N 1 1 279.387 3.749 50 30 CHEAMO C[C@@H](C1CC1)[N@@H+](CCC#N)Cc1ccc2ccccc2n1 ZINC000071914556 567860392 /nfs/dbraw/zinc/86/03/92/567860392.db2.gz GVVKGMHFAUXREJ-AWEZNQCLSA-N 1 1 279.387 3.749 50 30 CHEAMO O=C(CC[N@H+]1CCc2ccccc2C1)Nc1ccccc1F ZINC000082138138 567906998 /nfs/dbraw/zinc/90/69/98/567906998.db2.gz KCENAYZKEVDPSD-UHFFFAOYSA-N 1 1 298.361 3.862 50 30 CHEAMO C=C(C)[C@H]1CC=C(C[N@@H+](C)C[C@H](O)c2ccccc2)CC1 ZINC000000213485 1129736516 /nfs/dbraw/zinc/73/65/16/1129736516.db2.gz XNHMFURBSNSIDA-HKUYNNGSSA-N 1 1 285.431 3.954 50 30 CHEAMO CC[C@@H](C)[N@@H+](CC#Cc1ccccc1)Cc1ccccn1 ZINC000055403893 522065944 /nfs/dbraw/zinc/06/59/44/522065944.db2.gz RNMKVKFNIQSUIQ-QGZVFWFLSA-N 1 1 278.399 3.734 50 30 CHEAMO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(C)c1)CC(C)C ZINC000036100411 566994923 /nfs/dbraw/zinc/99/49/23/566994923.db2.gz NLLAIQNYLNFFQS-GOSISDBHSA-N 1 1 275.436 3.780 50 30 CHEAMO C[N@@H+](CCCCC#N)[C@@H](c1ccc(F)cc1)c1cccnc1 ZINC000095395798 567129187 /nfs/dbraw/zinc/12/91/87/567129187.db2.gz ZBPYEWKMXRDWTJ-SFHVURJKSA-N 1 1 297.377 3.936 50 30 CHEAMO C=C(C)C[N@H+](CC)Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000215914 1129737522 /nfs/dbraw/zinc/73/75/22/1129737522.db2.gz BRUPFGLQOFFLOP-UHFFFAOYSA-N 1 1 268.744 3.646 50 30 CHEAMO N#Cc1cccc(C[NH2+][C@@H](c2ccccc2)c2ccccn2)c1 ZINC000096791947 185114446 /nfs/dbraw/zinc/11/44/46/185114446.db2.gz TWHHMXCCNFVUET-FQEVSTJZSA-N 1 1 299.377 3.832 50 30 CHEAMO Fc1ccc(NC(=[NH+]C2CC2)c2ccccc2)cc1 ZINC000006850741 170248959 /nfs/dbraw/zinc/24/89/59/170248959.db2.gz AEUCJDLLTCWJNK-UHFFFAOYSA-N 1 1 254.308 3.847 50 30 CHEAMO C=C(C)Cn1c(C[NH+]2CCCCC2)nc2ccccc21 ZINC000021783123 171322553 /nfs/dbraw/zinc/32/25/53/171322553.db2.gz BADCRYGYEFGNPZ-UHFFFAOYSA-N 1 1 269.392 3.598 50 30 CHEAMO C=CCn1cc(C[N@@H+](Cc2ccco2)C(C)(C)C)c(C)n1 ZINC000055371176 519277017 /nfs/dbraw/zinc/27/70/17/519277017.db2.gz WIWNPYQIVQDDJZ-UHFFFAOYSA-N 1 1 287.407 3.771 50 30 CHEAMO O=C(C[NH+]=C1CCc2ccccc2N1)c1ccc(Cl)cc1 ZINC000001269657 566860558 /nfs/dbraw/zinc/86/05/58/566860558.db2.gz YKCQDQMOUWSTAH-UHFFFAOYSA-N 1 1 298.773 3.980 50 30 CHEAMO N#Cc1c(C[N@H+]2CCC[C@H]3CCCC[C@H]32)cn2ccccc12 ZINC000230114726 567158053 /nfs/dbraw/zinc/15/80/53/567158053.db2.gz YYRLZABUYCDBIF-CRAIPNDOSA-N 1 1 293.414 3.966 50 30 CHEAMO N#Cc1c(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)cn2ccccc12 ZINC000230114722 567158332 /nfs/dbraw/zinc/15/83/32/567158332.db2.gz YYRLZABUYCDBIF-MAUKXSAKSA-N 1 1 293.414 3.966 50 30 CHEAMO [NH2+]=C1NC(=Nc2cccc(C(F)(F)F)c2)c2ccccc21 ZINC000004003453 567182032 /nfs/dbraw/zinc/18/20/32/567182032.db2.gz ARUIOXRWYYNHNS-UHFFFAOYSA-N 1 1 289.260 3.503 50 30 CHEAMO C=C(C)C[N@H+](CC)Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000055292005 518598755 /nfs/dbraw/zinc/59/87/55/518598755.db2.gz CYJIWCWSVHHWTO-UHFFFAOYSA-N 1 1 268.744 3.646 50 30 CHEAMO Cc1cccc(C(=[NH2+])NOC(=O)CCC2CCCCC2)c1 ZINC000004723551 524148128 /nfs/dbraw/zinc/14/81/28/524148128.db2.gz LERYSSUNTKNTGZ-UHFFFAOYSA-N 1 1 288.391 3.519 50 30 CHEAMO C=CCC[C@@H](C)[N@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000091508301 566964740 /nfs/dbraw/zinc/96/47/40/566964740.db2.gz CVRTUNUJTGQQRP-CJNGLKHVSA-N 1 1 263.356 3.554 50 30 CHEAMO C=CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1cccc(C)c1 ZINC000036098674 566994449 /nfs/dbraw/zinc/99/44/49/566994449.db2.gz VVCNENIYHQLLAJ-GOSISDBHSA-N 1 1 299.414 3.917 50 30 CHEAMO Cc1ccc(C(=O)CC=Nc2cc(C)ccn2)cc1 ZINC000101479497 567941184 /nfs/dbraw/zinc/94/11/84/567941184.db2.gz LEDIUWGJIGHYIS-CSKARUKUSA-N 1 1 252.317 3.507 50 30 CHEAMO Cc1ccccc1[C@@H]1C[C@@H](C)[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000247448102 570254000 /nfs/dbraw/zinc/25/40/00/570254000.db2.gz YRHWYOMJQGYPPD-BRWVUGGUSA-N 1 1 281.403 3.616 50 30 CHEAMO C=C(C)COc1cccc(C[N@@H+](C)[C@@H](C)c2ccncn2)c1 ZINC000063846262 570334848 /nfs/dbraw/zinc/33/48/48/570334848.db2.gz RVBIZBHERXRUSF-HNNXBMFYSA-N 1 1 297.402 3.625 50 30 CHEAMO C=C(C)COc1cccc(C[N@H+](C)[C@@H](C)c2ccncn2)c1 ZINC000063846262 570334849 /nfs/dbraw/zinc/33/48/49/570334849.db2.gz RVBIZBHERXRUSF-HNNXBMFYSA-N 1 1 297.402 3.625 50 30 CHEAMO C[C@H]1C[N@H+](CCCCOc2ccc(C#N)cc2)CC[C@@H]1C ZINC000016527203 570356119 /nfs/dbraw/zinc/35/61/19/570356119.db2.gz KCJHOPGZIBOEFL-HOTGVXAUSA-N 1 1 286.419 3.695 50 30 CHEAMO N#Cc1cccc(NCC[C@@H]2CCCC[N@H+]2C2CCCC2)n1 ZINC000670450301 1128541093 /nfs/dbraw/zinc/54/10/93/1128541093.db2.gz AINHMAMPHTTWHI-KRWDZBQOSA-N 1 1 298.434 3.552 50 30 CHEAMO C=C(C)C[N@H+](CC)Cc1coc2ccc(Cl)cc2c1=O ZINC000004988847 1120938861 /nfs/dbraw/zinc/93/88/61/1120938861.db2.gz VKKZWDOUVBITSA-UHFFFAOYSA-N 1 1 291.778 3.844 50 30 CHEAMO CCc1nc2ccccc2n1[NH+]=C/C=C\c1ccco1 ZINC000606375864 1121665668 /nfs/dbraw/zinc/66/56/68/1121665668.db2.gz GUPAVCLCIAMGBJ-ICYQQUNYSA-N 1 1 265.316 3.739 50 30 CHEAMO COc1ccc([C@@H]2CCC[N@H+]2Cc2ccc(C#N)cc2)cc1 ZINC000009447853 170376764 /nfs/dbraw/zinc/37/67/64/170376764.db2.gz KYJHSSJFWVYNGC-IBGZPJMESA-N 1 1 292.382 3.904 50 30 CHEAMO C[N@@H+](CC#C[C@@]1(C)CCCC(C)(C)O1)Cc1ccccc1 ZINC000009486171 170378696 /nfs/dbraw/zinc/37/86/96/170378696.db2.gz XURCARSQZHSMTG-LJQANCHMSA-N 1 1 285.431 3.860 50 30 CHEAMO CCC[N@@H+](CCCC#N)[C@H]1CCc2ccccc2C1 ZINC000064632579 566991473 /nfs/dbraw/zinc/99/14/73/566991473.db2.gz TXCNXNFFLWPECX-KRWDZBQOSA-N 1 1 256.393 3.560 50 30 CHEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1ccccc1C ZINC000036099982 566994347 /nfs/dbraw/zinc/99/43/47/566994347.db2.gz NVGBXUDDQMGHBZ-KRWDZBQOSA-N 1 1 261.409 3.534 50 30 CHEAMO N#Cc1ccc(C[N@H+]2CCC[C@@H]2c2cccs2)cc1 ZINC000014168770 567915673 /nfs/dbraw/zinc/91/56/73/567915673.db2.gz NNGGGJAZXPSVTK-OAHLLOKOSA-N 1 1 268.385 3.957 50 30 CHEAMO C[N@@H+](CCCNc1ccccc1C#N)C1CCCCC1 ZINC000032829528 567948577 /nfs/dbraw/zinc/94/85/77/567948577.db2.gz ADTDTDAJBBINAW-UHFFFAOYSA-N 1 1 271.408 3.625 50 30 CHEAMO C[NH+]=C(Nc1ccccc1)SCc1ccccc1 ZINC000040545835 174324872 /nfs/dbraw/zinc/32/48/72/174324872.db2.gz AHLRNOMVSNGBLR-UHFFFAOYSA-N 1 1 256.374 3.827 50 30 CHEAMO O=C(Cc1ccc(Cl)s1)N[C@@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000328589467 226699006 /nfs/dbraw/zinc/69/90/06/226699006.db2.gz LQKZWNRIXLNBQN-MNOVXSKESA-N 1 1 298.839 3.527 50 30 CHEAMO CC[N@@H+](CC#C[C@](O)(c1ccccc1)C1CCCC1)C(C)C ZINC000002193633 566903419 /nfs/dbraw/zinc/90/34/19/566903419.db2.gz HHZGJCGKVYNCPG-FQEVSTJZSA-N 1 1 299.458 3.798 50 30 CHEAMO N#Cc1ccc(C[N@H+]2CCC[C@@H]2c2ccsc2)cc1 ZINC000036393234 567001534 /nfs/dbraw/zinc/00/15/34/567001534.db2.gz JLOWCZLDICGVGD-MRXNPFEDSA-N 1 1 268.385 3.957 50 30 CHEAMO C[C@@H]1C[C@@H]2CCCC[C@@H]2[N@H+]1Cc1cn2ccccc2c1C#N ZINC000170632206 567033576 /nfs/dbraw/zinc/03/35/76/567033576.db2.gz GBBUTSGEHDRZJU-VKJFTORMSA-N 1 1 293.414 3.964 50 30 CHEAMO CC[C@@H]([NH2+]Cc1cc(C#N)ccc1F)c1c(C)noc1C ZINC000097374097 567859896 /nfs/dbraw/zinc/85/98/96/567859896.db2.gz ZYXZSEKYYHIYFQ-OAHLLOKOSA-N 1 1 287.338 3.543 50 30 CHEAMO C=C(C)[C@@H]1CC=C(C[N@@H+](C)C[C@@H](O)c2ccccc2)CC1 ZINC000004021281 1120308881 /nfs/dbraw/zinc/30/88/81/1120308881.db2.gz XNHMFURBSNSIDA-IEBWSBKVSA-N 1 1 285.431 3.954 50 30 CHEAMO CCc1nc2ccccc2n1[NH+]=C/C=C/c1ccco1 ZINC000606375865 1121666138 /nfs/dbraw/zinc/66/61/38/1121666138.db2.gz GUPAVCLCIAMGBJ-UQIMTBAFSA-N 1 1 265.316 3.739 50 30 CHEAMO C[C@]1(C#N)CCC[N@@H+](CCCCc2ccccc2)C1 ZINC000614183700 1121696387 /nfs/dbraw/zinc/69/63/87/1121696387.db2.gz BMTUFXPXHQJRKP-QGZVFWFLSA-N 1 1 256.393 3.635 50 30 CHEAMO C=CCC[C@H](C)[N@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000222120097 1125287491 /nfs/dbraw/zinc/28/74/91/1125287491.db2.gz CVRTUNUJTGQQRP-XJKSGUPXSA-N 1 1 263.356 3.554 50 30 CHEAMO CCn1cc(C[N@H+]2CC[C@H](c3ccc(F)cc3)C2)cc1C#N ZINC000826773303 1129344244 /nfs/dbraw/zinc/34/42/44/1129344244.db2.gz IBAMRSXAISPPOY-INIZCTEOSA-N 1 1 297.377 3.508 50 30 CHEAMO CC[N@H+](Cc1ccccc1)Cc1ccccc1C#N ZINC000020307183 171142961 /nfs/dbraw/zinc/14/29/61/171142961.db2.gz LBHSHPZYBNEUCD-UHFFFAOYSA-N 1 1 250.345 3.580 50 30 CHEAMO CC[N@@H+](Cc1ccccc1)Cc1ccccc1C#N ZINC000020307183 171142962 /nfs/dbraw/zinc/14/29/62/171142962.db2.gz LBHSHPZYBNEUCD-UHFFFAOYSA-N 1 1 250.345 3.580 50 30 CHEAMO N#Cc1cccc(C[N@H+]2CCC[C@@H]2c2ccsc2)c1 ZINC000036395373 567000693 /nfs/dbraw/zinc/00/06/93/567000693.db2.gz OOEZVBOTNZHVGW-MRXNPFEDSA-N 1 1 268.385 3.957 50 30 CHEAMO N#CCC[C@@H](C#N)C[N@@H+]1CCC[C@H](c2ccc(F)cc2)CC1 ZINC000378500894 567197419 /nfs/dbraw/zinc/19/74/19/567197419.db2.gz YKANLMUMBYJQEZ-HOTGVXAUSA-N 1 1 299.393 3.839 50 30 CHEAMO C[C@H](C1CC1)[N@H+](CCC#N)Cc1ccc2ccccc2n1 ZINC000071914557 567860251 /nfs/dbraw/zinc/86/02/51/567860251.db2.gz GVVKGMHFAUXREJ-CQSZACIVSA-N 1 1 279.387 3.749 50 30 CHEAMO C[C@H](C1CC1)[N@@H+](CCC#N)Cc1ccc2ccccc2n1 ZINC000071914557 567860252 /nfs/dbraw/zinc/86/02/52/567860252.db2.gz GVVKGMHFAUXREJ-CQSZACIVSA-N 1 1 279.387 3.749 50 30 CHEAMO C[N@@H+](CCCCC#N)[C@H](c1ccc(F)cc1)C1CC1 ZINC000096417453 567897110 /nfs/dbraw/zinc/89/71/10/567897110.db2.gz VMZXWMZFSXOSKR-INIZCTEOSA-N 1 1 260.356 3.902 50 30 CHEAMO C[C@@H]1CCC[C@@H](NC(=O)[C@@H](c2ccccc2)[NH+](C)C)C1 ZINC000048314170 570297277 /nfs/dbraw/zinc/29/72/77/570297277.db2.gz MPICTCIXWJIHQS-FVQBIDKESA-N 1 1 274.408 3.825 50 30 CHEAMO C=CC[N@H+](CC[C@H](C)SC)Cc1cccc(OC)c1 ZINC000063871772 570334923 /nfs/dbraw/zinc/33/49/23/570334923.db2.gz NTRYOAULNDIGDC-AWEZNQCLSA-N 1 1 279.449 3.825 50 30 CHEAMO Cc1[nH]c2ccccc2c1C1CC[NH+](CCC#N)CC1 ZINC000048365361 570412912 /nfs/dbraw/zinc/41/29/12/570412912.db2.gz LIFCPSLUVBEEDT-UHFFFAOYSA-N 1 1 267.376 3.569 50 30 CHEAMO C[C@@H]1CCC[C@H](NC(=O)[C@@H](c2ccccc2)[NH+](C)C)C1 ZINC000048314166 184564319 /nfs/dbraw/zinc/56/43/19/184564319.db2.gz MPICTCIXWJIHQS-VNQPRFMTSA-N 1 1 274.408 3.825 50 30 CHEAMO C=C(C)C[N@H+](CC)C1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000095457005 184992086 /nfs/dbraw/zinc/99/20/86/184992086.db2.gz AJQXKDHPYRXTRL-UHFFFAOYSA-N 1 1 296.455 3.720 50 30 CHEAMO [NH2+]=C1NC(=Nc2cc(Cl)cc(Cl)c2)c2ccccc21 ZINC000015905980 566928218 /nfs/dbraw/zinc/92/82/18/566928218.db2.gz ZYAMTQXTFJYRNU-UHFFFAOYSA-N 1 1 290.153 3.791 50 30 CHEAMO C=CCC[C@H](C)[N@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000091508300 566964504 /nfs/dbraw/zinc/96/45/04/566964504.db2.gz CVRTUNUJTGQQRP-BBRMVZONSA-N 1 1 263.356 3.554 50 30 CHEAMO COCC[N@@H+](Cc1ccc(C)cc1)Cc1ccc(C#N)cc1 ZINC000055392914 567101892 /nfs/dbraw/zinc/10/18/92/567101892.db2.gz KDTKQIZMAYDMFT-UHFFFAOYSA-N 1 1 294.398 3.515 50 30 CHEAMO N#Cc1ccc(C[N@H+](CCC(F)(F)F)C2CCCC2)o1 ZINC000093816725 567124121 /nfs/dbraw/zinc/12/41/21/567124121.db2.gz YKQUEQIENWAQOC-UHFFFAOYSA-N 1 1 286.297 3.848 50 30 CHEAMO C=CCOc1ccc(Cl)cc1C[NH2+]Cc1cccnc1 ZINC000002866151 567948704 /nfs/dbraw/zinc/94/87/04/567948704.db2.gz KCWWRYATKRRNEI-UHFFFAOYSA-N 1 1 288.778 3.590 50 30 CHEAMO C=C(C)C[N@@H+](CC)CCC(=O)Nc1cccc(Cl)c1 ZINC000002765300 570302391 /nfs/dbraw/zinc/30/23/91/570302391.db2.gz PRCUSKQLTDENLG-UHFFFAOYSA-N 1 1 280.799 3.567 50 30 CHEAMO C[N@@H+](Cc1ccc(Cl)cc1)Cc1ccc(C#N)cc1 ZINC000042268128 570363732 /nfs/dbraw/zinc/36/37/32/570363732.db2.gz YNLLVJKHSCXMGB-UHFFFAOYSA-N 1 1 270.763 3.844 50 30 CHEAMO C=CC[NH+](CC=C)Cc1c(C)[nH]c2ccc(C)cc2c1=O ZINC000008700915 170346731 /nfs/dbraw/zinc/34/67/31/170346731.db2.gz JLBPYZJHOGOEIF-UHFFFAOYSA-N 1 1 282.387 3.731 50 30 CHEAMO C[NH+](C)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000020458512 171209068 /nfs/dbraw/zinc/20/90/68/171209068.db2.gz JCXDXXLVAZTBNT-UHFFFAOYSA-N 1 1 295.795 3.613 50 30 CHEAMO C[C@@H](c1cccs1)[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000040013669 174183281 /nfs/dbraw/zinc/18/32/81/174183281.db2.gz NNABXFYZUOBWOC-LBPRGKRZSA-N 1 1 256.374 3.813 50 30 CHEAMO C=CC[N@@H+](CC)CCNc1cccc2ccccc21 ZINC000071771269 176262392 /nfs/dbraw/zinc/26/23/92/176262392.db2.gz VTLBNXFJKWWHLZ-UHFFFAOYSA-N 1 1 254.377 3.760 50 30 CHEAMO C=C(C)C[N@H+](CC)C1CCN(CCc2ccccc2)CC1 ZINC000002499119 567887690 /nfs/dbraw/zinc/88/76/90/567887690.db2.gz FDGHTYFBOUOEGS-UHFFFAOYSA-N 1 1 286.463 3.592 50 30 CHEAMO CC[N@H+]1CC[C@H](C(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000071769323 567901749 /nfs/dbraw/zinc/90/17/49/567901749.db2.gz CLRZIQGKTOQIDR-IBGZPJMESA-N 1 1 290.410 3.838 50 30 CHEAMO C=CC[N@H+](Cc1ccccn1)Cc1ccnc2ccccc12 ZINC000065423632 570335735 /nfs/dbraw/zinc/33/57/35/570335735.db2.gz KBULUFAYIDEYLR-UHFFFAOYSA-N 1 1 289.382 3.818 50 30 CHEAMO C=CC[N@@H+](Cc1ccccn1)Cc1ccnc2ccccc12 ZINC000065423632 570335738 /nfs/dbraw/zinc/33/57/38/570335738.db2.gz KBULUFAYIDEYLR-UHFFFAOYSA-N 1 1 289.382 3.818 50 30 CHEAMO N#Cc1cc(C[N@H+](Cc2ccc(Cl)cc2)C2CC2)ccn1 ZINC000089787571 1129253673 /nfs/dbraw/zinc/25/36/73/1129253673.db2.gz VWFBWFCZZIERLD-UHFFFAOYSA-N 1 1 297.789 3.771 50 30 CHEAMO CCN(CC)c1ccc(C=[NH+]Nc2cccc(C)c2)c(O)c1 ZINC000254482527 1127100289 /nfs/dbraw/zinc/10/02/89/1127100289.db2.gz UJOCDIJCGVFGHE-UHFFFAOYSA-N 1 1 297.402 3.993 50 30 aggregator CHEAMO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1C[C@@H]2CC=CC[C@@H]2C1 ZINC000170639824 1128162791 /nfs/dbraw/zinc/16/27/91/1128162791.db2.gz JILONVHKFHHJDM-RRQGHBQHSA-N 1 1 252.361 3.517 50 30 CHEAMO N#Cc1cccc(NCC[C@H]2CCCC[N@H+]2C2CCCC2)n1 ZINC000670450302 1128541054 /nfs/dbraw/zinc/54/10/54/1128541054.db2.gz AINHMAMPHTTWHI-QGZVFWFLSA-N 1 1 298.434 3.552 50 30 CHEAMO NC(=[NH+]OCCOc1ccc2ccccc2c1)C1CCCC1 ZINC000084605995 1123303288 /nfs/dbraw/zinc/30/32/88/1123303288.db2.gz ZLZSMGUGIMNCCQ-UHFFFAOYSA-N 1 1 298.386 3.698 50 30 CHEAMO C=C(Br)C[NH2+][C@@H](CCC#N)c1ccccc1 ZINC000095986030 185056181 /nfs/dbraw/zinc/05/61/81/185056181.db2.gz HSVNCFLMEGDSBE-ZDUSSCGKSA-N 1 1 279.181 3.530 50 30 CHEAMO C=CC[C@@]1(CO)CCC[N@@H+](Cc2ccc(F)cc2Cl)C1 ZINC000091665015 180220957 /nfs/dbraw/zinc/22/09/57/180220957.db2.gz DCKJLSRDJFLEMJ-MRXNPFEDSA-N 1 1 297.801 3.630 50 30 CHEAMO C=CCn1ncc(C[N@H+](CC=C)Cc2ccc(F)cc2)c1C ZINC000055414841 518795046 /nfs/dbraw/zinc/79/50/46/518795046.db2.gz SBDCDLGVXNQSTL-UHFFFAOYSA-N 1 1 299.393 3.705 50 30 CHEAMO C=CCn1ncc(C[N@@H+](CC=C)Cc2ccc(F)cc2)c1C ZINC000055414841 518795049 /nfs/dbraw/zinc/79/50/49/518795049.db2.gz SBDCDLGVXNQSTL-UHFFFAOYSA-N 1 1 299.393 3.705 50 30 CHEAMO C[C@H]1CCCC[N@H+]1CC#C[C@@]1(C)CCCC(C)(C)O1 ZINC000015079617 566897599 /nfs/dbraw/zinc/89/75/99/566897599.db2.gz RRUDIIVBXNZDGC-DOTOQJQBSA-N 1 1 263.425 3.602 50 30 CHEAMO C=CCC[C@H](O)C[N@H+](CCC)Cc1cccc(C)c1 ZINC000036100595 566993588 /nfs/dbraw/zinc/99/35/88/566993588.db2.gz PSRVRSMYGAYGCN-KRWDZBQOSA-N 1 1 261.409 3.534 50 30 CHEAMO COc1cccc([C@@H]2CCC[N@H+]2Cc2ccc(C#N)cc2)c1 ZINC000010225760 567205049 /nfs/dbraw/zinc/20/50/49/567205049.db2.gz LPKNSXFPJKLPFZ-IBGZPJMESA-N 1 1 292.382 3.904 50 30 CHEAMO Cc1cc([C@H]2CCC[N@H+]([C@H](C)c3ccc(C#N)cc3)C2)[nH]n1 ZINC000257366457 1120381922 /nfs/dbraw/zinc/38/19/22/1120381922.db2.gz ZLFNRMGJFFFGAT-PBHICJAKSA-N 1 1 294.402 3.530 50 30 CHEAMO Cc1cc([C@H]2CCC[N@@H+]([C@H](C)c3ccc(C#N)cc3)C2)n[nH]1 ZINC000257366457 1120381926 /nfs/dbraw/zinc/38/19/26/1120381926.db2.gz ZLFNRMGJFFFGAT-PBHICJAKSA-N 1 1 294.402 3.530 50 30 CHEAMO Cc1cc([C@H]2CCC[N@H+]([C@H](C)c3ccc(C#N)cc3)C2)n[nH]1 ZINC000257366457 1120381930 /nfs/dbraw/zinc/38/19/30/1120381930.db2.gz ZLFNRMGJFFFGAT-PBHICJAKSA-N 1 1 294.402 3.530 50 30 CHEAMO C=CC[C@]1(CO)CCC[N@@H+](Cc2ccc3occc3c2)C1 ZINC000092045675 180311267 /nfs/dbraw/zinc/31/12/67/180311267.db2.gz VUHYFKSMKAKVRH-SFHVURJKSA-N 1 1 285.387 3.583 50 30 CHEAMO C=CC[N@H+](Cc1cccc(OC)c1)Cc1ccccc1O ZINC000055211743 518783707 /nfs/dbraw/zinc/78/37/07/518783707.db2.gz VYGJINNDNHXBIE-UHFFFAOYSA-N 1 1 283.371 3.589 50 30 CHEAMO C=CC[N@@H+](Cc1ccco1)Cc1c(C)cc(C)c(CO)c1C ZINC000055393391 518788680 /nfs/dbraw/zinc/78/86/80/518788680.db2.gz PJPRITIBBVCTJB-UHFFFAOYSA-N 1 1 299.414 3.885 50 30 CHEAMO CCCCC#CC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000055231607 519904081 /nfs/dbraw/zinc/90/40/81/519904081.db2.gz IHUGHGYLIPFFKV-KRWDZBQOSA-N 1 1 256.393 3.802 50 30 biogenic CHEAMO C=CCOc1ccccc1C[N@H+](CC)Cc1ccccn1 ZINC000055224908 566868329 /nfs/dbraw/zinc/86/83/29/566868329.db2.gz MBZCCHKHXILDME-UHFFFAOYSA-N 1 1 282.387 3.669 50 30 CHEAMO C=CCOc1ccccc1C[N@@H+](CC)Cc1ccccn1 ZINC000055224908 566868334 /nfs/dbraw/zinc/86/83/34/566868334.db2.gz MBZCCHKHXILDME-UHFFFAOYSA-N 1 1 282.387 3.669 50 30 CHEAMO C=CC[N@H+](Cc1ccc(C#N)cc1)Cc1ccccc1OC ZINC000055324889 566869899 /nfs/dbraw/zinc/86/98/99/566869899.db2.gz ILNZIKZASKDKJI-UHFFFAOYSA-N 1 1 292.382 3.755 50 30 CHEAMO C=CC[N@@H+](Cc1ccc(C#N)cc1)Cc1ccccc1OC ZINC000055324889 566869901 /nfs/dbraw/zinc/86/99/01/566869901.db2.gz ILNZIKZASKDKJI-UHFFFAOYSA-N 1 1 292.382 3.755 50 30 CHEAMO C=CCCC(=O)Nc1cccc(Cn2cc[nH+]c2C(C)C)c1 ZINC000065549368 567010306 /nfs/dbraw/zinc/01/03/06/567010306.db2.gz XMIAEWXQERMOME-UHFFFAOYSA-N 1 1 297.402 3.960 50 30 CHEAMO CC(=CC(=O)C(F)(F)F)[NH2+]Nc1ccc(Cl)cc1 ZINC000013395267 567118469 /nfs/dbraw/zinc/11/84/69/567118469.db2.gz JCJOIUFEPRLUIN-FRKPEAEDSA-N 1 1 278.661 3.649 50 30 CHEAMO N#CCC[C@@H](C#N)C[N@@H+]1CCC[C@@H](c2ccc(F)cc2)CC1 ZINC000378500896 567197949 /nfs/dbraw/zinc/19/79/49/567197949.db2.gz YKANLMUMBYJQEZ-JKSUJKDBSA-N 1 1 299.393 3.839 50 30 CHEAMO COc1ccc(NC2=[NH+]C(C)(C)Cc3ccccc32)cc1 ZINC000000100227 567915117 /nfs/dbraw/zinc/91/51/17/567915117.db2.gz BTDGVORSUWUPHA-UHFFFAOYSA-N 1 1 280.371 3.698 50 30 CHEAMO c1ccc(NN=C(C[NH+]2CCCCC2)c2ccccc2)cc1 ZINC000018193949 567940350 /nfs/dbraw/zinc/94/03/50/567940350.db2.gz USIHXYJOKLLXTP-VZCXRCSSSA-N 1 1 293.414 3.989 50 30 CHEAMO C=C(C)C[N@@H+](CC)CCC(=O)Nc1ccc(Cl)cc1 ZINC000002783917 570302897 /nfs/dbraw/zinc/30/28/97/570302897.db2.gz ZBLNDCYFJYPYMO-UHFFFAOYSA-N 1 1 280.799 3.567 50 30 CHEAMO CCC[N@@H+](Cc1ccc(C#N)cc1)Cc1ccccc1OC ZINC000055568704 1125658863 /nfs/dbraw/zinc/65/88/63/1125658863.db2.gz MBAOGGIITVETNN-UHFFFAOYSA-N 1 1 294.398 3.979 50 30 CHEAMO C[C@H](c1ccc(C#N)cc1)[N@@H+]1C[C@@H]2CC=CC[C@@H]2C1 ZINC000170639826 1128162386 /nfs/dbraw/zinc/16/23/86/1128162386.db2.gz JILONVHKFHHJDM-XYPHTWIQSA-N 1 1 252.361 3.517 50 30 CHEAMO C[C@H]([NH2+]CC1(C#N)CCC1)c1ccc(OC(F)F)cc1 ZINC000450670248 1120227884 /nfs/dbraw/zinc/22/78/84/1120227884.db2.gz RNFPUPMQYYXPSP-NSHDSACASA-N 1 1 280.318 3.632 50 30 CHEAMO C=CC[C@]1(Nc2ccccc2)C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000001306548 1125369480 /nfs/dbraw/zinc/36/94/80/1125369480.db2.gz VNEVZWHHGRSVRH-ZOBUZTSGSA-N 1 1 258.409 3.774 50 30 CHEAMO COc1cccc([C@H]2CCC[N@H+]2Cc2cccc(C#N)c2)c1 ZINC000009903169 170389363 /nfs/dbraw/zinc/38/93/63/170389363.db2.gz XFDCWNWICPEKQZ-LJQANCHMSA-N 1 1 292.382 3.904 50 30 CHEAMO C[C@@H](c1ccccc1)[N@@H+](C)CCOc1ccc(C#N)cc1 ZINC000039987629 174181905 /nfs/dbraw/zinc/18/19/05/174181905.db2.gz YZBVZRUUTSBPCV-HNNXBMFYSA-N 1 1 280.371 3.630 50 30 CHEAMO C[C@@H]1CCCC[N@H+]1CC#C[C@@]1(C)CCCC(C)(C)O1 ZINC000015079614 566896757 /nfs/dbraw/zinc/89/67/57/566896757.db2.gz RRUDIIVBXNZDGC-NVXWUHKLSA-N 1 1 263.425 3.602 50 30 CHEAMO C=C(Cl)C[NH2+]Cc1cn(-c2ccccc2)nc1C(C)C ZINC000076017872 567027457 /nfs/dbraw/zinc/02/74/57/567027457.db2.gz VDAXFRFFHFECHF-UHFFFAOYSA-N 1 1 289.810 3.838 50 30 CHEAMO Cc1ccncc1C1=CC[N@H+](Cc2ccccc2C#N)CC1 ZINC000095462495 567134450 /nfs/dbraw/zinc/13/44/50/567134450.db2.gz DJYRWKBXBOPVLY-UHFFFAOYSA-N 1 1 289.382 3.551 50 30 CHEAMO Cc1ccncc1C1=CC[N@@H+](Cc2ccccc2C#N)CC1 ZINC000095462495 567134454 /nfs/dbraw/zinc/13/44/54/567134454.db2.gz DJYRWKBXBOPVLY-UHFFFAOYSA-N 1 1 289.382 3.551 50 30 CHEAMO COc1ccccc1[C@@H](C)[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000026332613 570348859 /nfs/dbraw/zinc/34/88/59/570348859.db2.gz ZBDOCGIRHOCLNG-CQSZACIVSA-N 1 1 280.371 3.760 50 30 CHEAMO C[C@@H]1CC[N@@H+](CCCCOc2ccc(C#N)cc2)C[C@@H]1C ZINC000016527202 570356288 /nfs/dbraw/zinc/35/62/88/570356288.db2.gz KCJHOPGZIBOEFL-CVEARBPZSA-N 1 1 286.419 3.695 50 30 CHEAMO CC[C@H](c1ccccn1)[N@H+](C)Cc1ccccc1C#N ZINC000067974570 570394117 /nfs/dbraw/zinc/39/41/17/570394117.db2.gz DSEIGSBRMHHNNL-QGZVFWFLSA-N 1 1 265.360 3.536 50 30 CHEAMO CC[C@H](c1ccccn1)[N@@H+](C)Cc1ccccc1C#N ZINC000067974570 570394120 /nfs/dbraw/zinc/39/41/20/570394120.db2.gz DSEIGSBRMHHNNL-QGZVFWFLSA-N 1 1 265.360 3.536 50 30 CHEAMO CCO[NH+]=Cc1csc(Nc2cccc(C)c2C)n1 ZINC000254765745 1129709859 /nfs/dbraw/zinc/70/98/59/1129709859.db2.gz WBFNEBIEQWBNGI-UHFFFAOYSA-N 1 1 275.377 3.874 50 30 CHEAMO CCc1[nH+]c(/C=C2/Cc3ccccc3C2=O)c2ccccn21 ZINC000096055520 185076406 /nfs/dbraw/zinc/07/64/06/185076406.db2.gz CBKATJUUVOUBBC-OWBHPGMISA-N 1 1 288.350 3.719 50 30 CHEAMO COc1ccc([C@H]2CCC[N@H+]2Cc2ccc(C#N)cc2)cc1 ZINC000009447859 170376722 /nfs/dbraw/zinc/37/67/22/170376722.db2.gz KYJHSSJFWVYNGC-LJQANCHMSA-N 1 1 292.382 3.904 50 30 CHEAMO CCC[N@@H+](CC#Cc1ccccc1)Cc1[nH]c(CC)nc1C ZINC000055413418 566869492 /nfs/dbraw/zinc/86/94/92/566869492.db2.gz WMRUPTXJWCTDFU-UHFFFAOYSA-N 1 1 295.430 3.544 50 30 CHEAMO N#Cc1ccccc1C[N@@H+]1CCC[C@@H]1c1ccsc1 ZINC000036393218 567002048 /nfs/dbraw/zinc/00/20/48/567002048.db2.gz QBWQWTQNUGMRSG-MRXNPFEDSA-N 1 1 268.385 3.957 50 30 CHEAMO N#Cc1ccccc1C[N@H+]1CCC[C@@H]1c1ccsc1 ZINC000036393218 567002050 /nfs/dbraw/zinc/00/20/50/567002050.db2.gz QBWQWTQNUGMRSG-MRXNPFEDSA-N 1 1 268.385 3.957 50 30 CHEAMO N#CCC[C@@H](C#N)C[N@H+]1CC[C@@H](CSc2ccccc2)C1 ZINC000075964348 567026805 /nfs/dbraw/zinc/02/68/05/567026805.db2.gz VIHBOLJUFLYDEF-JKSUJKDBSA-N 1 1 299.443 3.544 50 30 CHEAMO C=CCOc1ccc(C[NH2+][C@@H](C)c2nccs2)cc1 ZINC000070942610 567885176 /nfs/dbraw/zinc/88/51/76/567885176.db2.gz SYYQTEGMTVPKLS-LBPRGKRZSA-N 1 1 274.389 3.559 50 30 CHEAMO CC[C@@H](C)[N@@H+](Cc1cccnc1)Cc1cccc(C#N)c1 ZINC000055132092 567939335 /nfs/dbraw/zinc/93/93/35/567939335.db2.gz ORSDVLHVVSGVIZ-OAHLLOKOSA-N 1 1 279.387 3.754 50 30 CHEAMO C[NH+]=C(Nc1ccc(Cl)cc1)c1cccc(OC)c1 ZINC000049772143 567946926 /nfs/dbraw/zinc/94/69/26/567946926.db2.gz CTHHIMJNZMMILP-UHFFFAOYSA-N 1 1 274.751 3.646 50 30 CHEAMO C[C@@H](NC(=O)C[N@H+](C)Cc1cccs1)c1ccccc1 ZINC000082098428 570395540 /nfs/dbraw/zinc/39/55/40/570395540.db2.gz UIEYLFVYBVUYAO-CYBMUJFWSA-N 1 1 288.416 3.898 50 30 CHEAMO C[C@H](NC(=O)C[N@H+](C)Cc1cccs1)c1ccccc1 ZINC000082098427 570395482 /nfs/dbraw/zinc/39/54/82/570395482.db2.gz UIEYLFVYBVUYAO-ZDUSSCGKSA-N 1 1 288.416 3.898 50 30 CHEAMO C[C@H](NC(=O)C[N@@H+](C)Cc1cccs1)c1ccccc1 ZINC000082098427 570395483 /nfs/dbraw/zinc/39/54/83/570395483.db2.gz UIEYLFVYBVUYAO-ZDUSSCGKSA-N 1 1 288.416 3.898 50 30 CHEAMO C[C@@H](NC(=O)C[N@@H+](C)Cc1cccs1)c1ccccc1 ZINC000082098428 570395544 /nfs/dbraw/zinc/39/55/44/570395544.db2.gz UIEYLFVYBVUYAO-CYBMUJFWSA-N 1 1 288.416 3.898 50 30 CHEAMO CS[C@H]1CCCC[N@@H+](CC#Cc2ccccc2Cl)C1 ZINC000441236089 1127650098 /nfs/dbraw/zinc/65/00/98/1127650098.db2.gz POAHAECSHOJEPD-HNNXBMFYSA-N 1 1 293.863 3.909 50 30 CHEAMO C=CCOc1ccccc1C[N@@H+](CCC)CC1CC1 ZINC000023282135 566929496 /nfs/dbraw/zinc/92/94/96/566929496.db2.gz OWIUEYZLRKULIF-UHFFFAOYSA-N 1 1 259.393 3.873 50 30 CHEAMO CC[C@H]1CN(C)c2ccccc2C[N@H+]1CCC(C)(C)C#N ZINC000095446904 567134482 /nfs/dbraw/zinc/13/44/82/567134482.db2.gz MHDZBRQKZYJZTQ-INIZCTEOSA-N 1 1 285.435 3.657 50 30 CHEAMO CCn1ccc2ccc(C[N@@H+]3CCC[C@](C)(C#N)C3)cc21 ZINC000670455082 567181985 /nfs/dbraw/zinc/18/19/85/567181985.db2.gz AERWXCSVECNKHM-GOSISDBHSA-N 1 1 281.403 3.787 50 30 CHEAMO CCn1ccc2ccc(C[N@H+]3CCC[C@](C)(C#N)C3)cc21 ZINC000670455082 567181989 /nfs/dbraw/zinc/18/19/89/567181989.db2.gz AERWXCSVECNKHM-GOSISDBHSA-N 1 1 281.403 3.787 50 30 CHEAMO CC[N@H+]1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000071769324 567901614 /nfs/dbraw/zinc/90/16/14/567901614.db2.gz CLRZIQGKTOQIDR-LJQANCHMSA-N 1 1 290.410 3.838 50 30 CHEAMO N#CC1CC[NH+](Cc2ccc(Oc3ccccc3)o2)CC1 ZINC000097236366 567905831 /nfs/dbraw/zinc/90/58/31/567905831.db2.gz TXZMVVCKFCPDDA-UHFFFAOYSA-N 1 1 282.343 3.807 50 30 CHEAMO N#Cc1cccc(C[N@H+]2CC[C@@H](c3ccccc3)C2)c1 ZINC000050266838 567925834 /nfs/dbraw/zinc/92/58/34/567925834.db2.gz NFEBGVHGRUCBJQ-GOSISDBHSA-N 1 1 262.356 3.548 50 30 CHEAMO CNC1=[NH+]c2ccc(Cl)cc2C(c2ccccc2)=NC1 ZINC000013813204 570232189 /nfs/dbraw/zinc/23/21/89/570232189.db2.gz FAMNQSVPYUAUAF-UHFFFAOYSA-N 1 1 283.762 3.631 50 30 CHEAMO CCOc1ccc([C@H]2CCC[N@H+]2CCCC#N)cc1 ZINC000053140455 570336266 /nfs/dbraw/zinc/33/62/66/570336266.db2.gz OJXOOLRADIOLDP-MRXNPFEDSA-N 1 1 258.365 3.526 50 30 CHEAMO C[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1Cc1cn2ccccc2c1C#N ZINC000240465882 1126998489 /nfs/dbraw/zinc/99/84/89/1126998489.db2.gz GBBUTSGEHDRZJU-RVKKMQEKSA-N 1 1 293.414 3.964 50 30 CHEAMO C=C(C)C[N@H+](CC)[C@@H](C)Cc1ccc(OC)c(OC)c1 ZINC000004989451 1120938786 /nfs/dbraw/zinc/93/87/86/1120938786.db2.gz YNDYODVQQOMZEP-AWEZNQCLSA-N 1 1 277.408 3.533 50 30 CHEAMO C=CC[N@@H+](Cc1ccc(Cl)nc1)Cc1cccc(C#N)c1 ZINC000069221479 1121170501 /nfs/dbraw/zinc/17/05/01/1121170501.db2.gz UFVBFCQGKYKJMZ-UHFFFAOYSA-N 1 1 297.789 3.795 50 30 CHEAMO C=CC[N@H+](Cc1ccc(Cl)nc1)Cc1cccc(C#N)c1 ZINC000069221479 1121170504 /nfs/dbraw/zinc/17/05/04/1121170504.db2.gz UFVBFCQGKYKJMZ-UHFFFAOYSA-N 1 1 297.789 3.795 50 30 CHEAMO C=CCC[C@@H](C)[N@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000222120042 1125287486 /nfs/dbraw/zinc/28/74/86/1125287486.db2.gz CVRTUNUJTGQQRP-CZUORRHYSA-N 1 1 263.356 3.554 50 30 CHEAMO C=CC[NH+](CC=C)Cc1c(C)[nH]c2c(C)cccc2c1=O ZINC000008714595 170349006 /nfs/dbraw/zinc/34/90/06/170349006.db2.gz DUKZBMAPDUEDOD-UHFFFAOYSA-N 1 1 282.387 3.731 50 30 CHEAMO C=CCOc1ccc(C[NH2+][C@H](C)c2nccs2)cc1 ZINC000070942611 176014916 /nfs/dbraw/zinc/01/49/16/176014916.db2.gz SYYQTEGMTVPKLS-GFCCVEGCSA-N 1 1 274.389 3.559 50 30 CHEAMO COc1ccc([C@H]2CCC[N@H+]2Cc2ccccc2C#N)cc1 ZINC000012760947 570336961 /nfs/dbraw/zinc/33/69/61/570336961.db2.gz HDFQMPFTMBMEMI-LJQANCHMSA-N 1 1 292.382 3.904 50 30 CHEAMO C=CCOc1cc(Cl)c(C[N@@H+]2CC[C@H]2C)cc1OC ZINC000820491567 1121903842 /nfs/dbraw/zinc/90/38/42/1121903842.db2.gz UTXFRPMZFACGOL-LLVKDONJSA-N 1 1 281.783 3.508 50 30 CHEAMO C=CCOc1cc(Cl)c(C[N@H+]2CC[C@H]2C)cc1OC ZINC000820491567 1121903846 /nfs/dbraw/zinc/90/38/46/1121903846.db2.gz UTXFRPMZFACGOL-LLVKDONJSA-N 1 1 281.783 3.508 50 30 CHEAMO C=CCOc1cc(Cl)c(C[N@@H+]2CC[C@@H]2C)cc1OC ZINC000820491568 1121903879 /nfs/dbraw/zinc/90/38/79/1121903879.db2.gz UTXFRPMZFACGOL-NSHDSACASA-N 1 1 281.783 3.508 50 30 CHEAMO C=CCOc1cc(Cl)c(C[N@H+]2CC[C@@H]2C)cc1OC ZINC000820491568 1121903886 /nfs/dbraw/zinc/90/38/86/1121903886.db2.gz UTXFRPMZFACGOL-NSHDSACASA-N 1 1 281.783 3.508 50 30 CHEAMO CC[C@@H](C)[N@@H+](CC#Cc1ccccc1)Cc1ccncc1 ZINC000055393502 522066474 /nfs/dbraw/zinc/06/64/74/522066474.db2.gz AUCKLNYIPMGTJB-QGZVFWFLSA-N 1 1 278.399 3.734 50 30 CHEAMO C=CCC[C@H](O)C[N@@H+](Cc1cccc(C)c1)CC(C)C ZINC000036100413 566993029 /nfs/dbraw/zinc/99/30/29/566993029.db2.gz NLLAIQNYLNFFQS-SFHVURJKSA-N 1 1 275.436 3.780 50 30 CHEAMO CC[N@H+](Cc1cccc(F)c1)Cc1ccccc1C#N ZINC000058345015 567176170 /nfs/dbraw/zinc/17/61/70/567176170.db2.gz AUBICZKWTAQWMU-UHFFFAOYSA-N 1 1 268.335 3.719 50 30 CHEAMO CC[N@@H+](Cc1cccc(F)c1)Cc1ccccc1C#N ZINC000058345015 567176174 /nfs/dbraw/zinc/17/61/74/567176174.db2.gz AUBICZKWTAQWMU-UHFFFAOYSA-N 1 1 268.335 3.719 50 30 CHEAMO Cc1cccc(N2CCC([N@H+]3CCC[C@](C)(C#N)C3)CC2)c1 ZINC000670468933 567194742 /nfs/dbraw/zinc/19/47/42/567194742.db2.gz RYOHJPUVNPHJMM-LJQANCHMSA-N 1 1 297.446 3.590 50 30 CHEAMO C=CC[N@H+](CC[C@@H](C)SC)Cc1cccc(OC)c1 ZINC000063871773 570334862 /nfs/dbraw/zinc/33/48/62/570334862.db2.gz NTRYOAULNDIGDC-CQSZACIVSA-N 1 1 279.449 3.825 50 30 CHEAMO CCOc1ccc([C@@H]2CCC[N@H+]2CCCC#N)cc1 ZINC000053140453 570336212 /nfs/dbraw/zinc/33/62/12/570336212.db2.gz OJXOOLRADIOLDP-INIZCTEOSA-N 1 1 258.365 3.526 50 30 CHEAMO COc1ccc([C@@H]2CCC[N@H+]2Cc2ccccc2C#N)cc1 ZINC000012760943 570337110 /nfs/dbraw/zinc/33/71/10/570337110.db2.gz HDFQMPFTMBMEMI-IBGZPJMESA-N 1 1 292.382 3.904 50 30 CHEAMO CCN(CC)c1ccc(C=[NH+]Nc2ccccc2)cc1 ZINC000005321810 170085665 /nfs/dbraw/zinc/08/56/65/170085665.db2.gz JXUJNOLMXZGGRG-NBVRZTHBSA-N 1 1 267.376 3.979 50 30 CHEAMO CCCCCCCn1c2ccccc2[nH+]c1NCCCO ZINC000008425526 520071848 /nfs/dbraw/zinc/07/18/48/520071848.db2.gz PFAGFKORRRGQRG-UHFFFAOYSA-N 1 1 289.423 3.801 50 30 CHEAMO CC[C@H](C)[N@@H+](CC#Cc1ccccc1)Cc1ccccn1 ZINC000055403896 523923993 /nfs/dbraw/zinc/92/39/93/523923993.db2.gz RNMKVKFNIQSUIQ-KRWDZBQOSA-N 1 1 278.399 3.734 50 30 CHEAMO CC(=NNc1cc[nH+]cc1)c1ccc(Br)cc1 ZINC000245245212 566969300 /nfs/dbraw/zinc/96/93/00/566969300.db2.gz CBEWYGXWDLTPTR-UHFFFAOYSA-N 1 1 290.164 3.680 50 30 CHEAMO C=CCn1ncc(C[N@H+]([C@H](C)CC)C2CCCC2)c1C ZINC000063884771 570334806 /nfs/dbraw/zinc/33/48/06/570334806.db2.gz AOCYDYOGVUQZID-CQSZACIVSA-N 1 1 275.440 3.921 50 30 CHEAMO CC[C@H](C)[N@@H+](Cc1cccnc1)Cc1cccc(C#N)c1 ZINC000055132095 567100238 /nfs/dbraw/zinc/10/02/38/567100238.db2.gz ORSDVLHVVSGVIZ-HNNXBMFYSA-N 1 1 279.387 3.754 50 30 CHEAMO C[C@H]1CCC[N@H+](CC(=O)Nc2nc3ccccc3s2)C1 ZINC000050097571 567925058 /nfs/dbraw/zinc/92/50/58/567925058.db2.gz XMOAPXCJWGXCKX-NSHDSACASA-N 1 1 289.404 3.616 50 30 CHEAMO C[C@H]1CCC[N@@H+](CC(=O)Nc2nc3ccccc3s2)C1 ZINC000050097571 567925060 /nfs/dbraw/zinc/92/50/60/567925060.db2.gz XMOAPXCJWGXCKX-NSHDSACASA-N 1 1 289.404 3.616 50 30 CHEAMO C=CC[N@@H+](Cc1ccc(C)s1)Cc1cccnc1 ZINC000055385474 570242959 /nfs/dbraw/zinc/24/29/59/570242959.db2.gz PEOIVXXRFHDPFD-UHFFFAOYSA-N 1 1 258.390 3.640 50 30 CHEAMO C=CC[N@H+](Cc1ccc(C)s1)Cc1cccnc1 ZINC000055385474 570242960 /nfs/dbraw/zinc/24/29/60/570242960.db2.gz PEOIVXXRFHDPFD-UHFFFAOYSA-N 1 1 258.390 3.640 50 30 CHEAMO CC[C@@H]1CCCCN1C(=O)C=C(C)[NH2+]Nc1ccccc1 ZINC000022014928 1118172393 /nfs/dbraw/zinc/17/23/93/1118172393.db2.gz BSAJAYNEXDDGJU-WDMNMGCXSA-N 1 1 287.407 3.656 50 30 CHEAMO C=CC[NH+](CC=C)Cc1c(C)[nH]c2c(CC)cccc2c1=O ZINC000008926972 170359266 /nfs/dbraw/zinc/35/92/66/170359266.db2.gz CYJNTTWKELBNNS-UHFFFAOYSA-N 1 1 296.414 3.985 50 30 CHEAMO C[N@@H+](CC#C[C@]1(C)CCCC(C)(C)O1)Cc1ccccc1 ZINC000009486168 170378906 /nfs/dbraw/zinc/37/89/06/170378906.db2.gz XURCARSQZHSMTG-IBGZPJMESA-N 1 1 285.431 3.860 50 30 CHEAMO C=CC[N@H+](Cc1ccccc1C)Cc1ccccc1O ZINC000055253702 518786536 /nfs/dbraw/zinc/78/65/36/518786536.db2.gz HOCSMQKCOZJFQR-UHFFFAOYSA-N 1 1 267.372 3.889 50 30 CHEAMO C=CCOc1ccccc1C[N@@H+](CC)Cc1ccncc1 ZINC000055393278 519066952 /nfs/dbraw/zinc/06/69/52/519066952.db2.gz XWOFTRVYURJENW-UHFFFAOYSA-N 1 1 282.387 3.669 50 30 CHEAMO N#Cc1cccc(C[NH2+][C@H](c2ccccc2)c2ccccn2)c1 ZINC000025420632 566838820 /nfs/dbraw/zinc/83/88/20/566838820.db2.gz TWHHMXCCNFVUET-HXUWFJFHSA-N 1 1 299.377 3.832 50 30 CHEAMO C[C@H]1CC[N@@H+](CCCCOc2ccc(C#N)cc2)C[C@H]1C ZINC000103408285 566954287 /nfs/dbraw/zinc/95/42/87/566954287.db2.gz KCJHOPGZIBOEFL-JKSUJKDBSA-N 1 1 286.419 3.695 50 30 CHEAMO C[NH+]=C(NCc1csc(C(C)(C)C)n1)c1cccs1 ZINC000057991435 567895553 /nfs/dbraw/zinc/89/55/53/567895553.db2.gz USIFABFDHRFDGA-UHFFFAOYSA-N 1 1 293.461 3.668 50 30 CHEAMO Cc1[nH+]ccn1CCCCSc1ccccc1C#N ZINC000097230446 567905797 /nfs/dbraw/zinc/90/57/97/567905797.db2.gz BWXNXJYQIKDDMY-UHFFFAOYSA-N 1 1 271.389 3.636 50 30 CHEAMO CC[C@@H](C)[N@@H+](Cc1cc(C#CCO)cs1)C1CCCC1 ZINC000063845142 570334903 /nfs/dbraw/zinc/33/49/03/570334903.db2.gz YKFQMHDYFDFXTF-CQSZACIVSA-N 1 1 291.460 3.635 50 30 CHEAMO C=C(Br)C[NH2+][C@H](CCC#N)c1ccccc1 ZINC000095986031 185056655 /nfs/dbraw/zinc/05/66/55/185056655.db2.gz HSVNCFLMEGDSBE-CYBMUJFWSA-N 1 1 279.181 3.530 50 30 CHEAMO FC(F)(F)c1ccc(Cl)c(NC2=[NH+]CCC2)c1 ZINC000003207967 566846359 /nfs/dbraw/zinc/84/63/59/566846359.db2.gz XTKFHUOECACTNA-UHFFFAOYSA-N 1 1 262.662 3.772 50 30 CHEAMO C=C(C)C[N@H+](CC)[C@@H](C)CCc1ccc(OC)cc1 ZINC000023282599 566930708 /nfs/dbraw/zinc/93/07/08/566930708.db2.gz DBUNELXAHVFXAJ-HNNXBMFYSA-N 1 1 261.409 3.914 50 30 CHEAMO N#CCC[C@@H](C#N)C[N@H+]1CC[C@H](CSc2ccccc2)C1 ZINC000075964349 567028544 /nfs/dbraw/zinc/02/85/44/567028544.db2.gz VIHBOLJUFLYDEF-HOTGVXAUSA-N 1 1 299.443 3.544 50 30 CHEAMO N#Cc1cccc(C[N@H+]2CCC[C@@H]2Cc2ccccc2)c1F ZINC000095454769 567134694 /nfs/dbraw/zinc/13/46/94/567134694.db2.gz LLKBEWZZDLJMJP-GOSISDBHSA-N 1 1 294.373 3.904 50 30 CHEAMO N#CCCCC[N@@H+](Cc1ccco1)Cc1ccc(O)cc1 ZINC000071915659 567860644 /nfs/dbraw/zinc/86/06/44/567860644.db2.gz REIMQHJYBBSBDJ-UHFFFAOYSA-N 1 1 284.359 3.681 50 30 CHEAMO CCCCCCCCOCn1c2ccccc2n(C)c1=[NH2+] ZINC000100729223 567928464 /nfs/dbraw/zinc/92/84/64/567928464.db2.gz CDKSFDIHSPXSFQ-UHFFFAOYSA-N 1 1 289.423 3.794 50 30 CHEAMO C[C@@H]1C[C@H]2CCCC[C@H]2[N@H+]1Cc1cn2ccccc2c1C#N ZINC000240465881 1126998530 /nfs/dbraw/zinc/99/85/30/1126998530.db2.gz GBBUTSGEHDRZJU-IIDMSEBBSA-N 1 1 293.414 3.964 50 30 CHEAMO CC[N@H+](Cc1ccn(C(C)C)n1)[C@@H](C)c1ccc(C#N)cc1 ZINC000071909859 260274689 /nfs/dbraw/zinc/27/46/89/260274689.db2.gz YQGDCRGJFXCFSX-HNNXBMFYSA-N 1 1 296.418 3.919 50 30 CHEAMO CC[N@@H+](Cc1ccn(C(C)C)n1)[C@@H](C)c1ccc(C#N)cc1 ZINC000071909859 260274690 /nfs/dbraw/zinc/27/46/90/260274690.db2.gz YQGDCRGJFXCFSX-HNNXBMFYSA-N 1 1 296.418 3.919 50 30 CHEAMO C=CC[N@@H+](Cc1cn2ccccc2c1C#N)C1CCCC1 ZINC000084638124 566885291 /nfs/dbraw/zinc/88/52/91/566885291.db2.gz OBKQAAFHSBCBHL-UHFFFAOYSA-N 1 1 279.387 3.742 50 30 CHEAMO C=CCC[C@@H](O)C[N@H+](CCC)Cc1cccc(C)c1 ZINC000036100593 566993510 /nfs/dbraw/zinc/99/35/10/566993510.db2.gz PSRVRSMYGAYGCN-QGZVFWFLSA-N 1 1 261.409 3.534 50 30 CHEAMO C=C(C)CC[N@H+](C)Cc1ccc(OC(F)F)cc1 ZINC000170599645 567011861 /nfs/dbraw/zinc/01/18/61/567011861.db2.gz NFKQFUGDJCGRBX-UHFFFAOYSA-N 1 1 255.308 3.686 50 30 CHEAMO CC[N@@H+](c1ccc(Nc2ccc(C#N)cn2)cc1)C(C)C ZINC000030539296 567165012 /nfs/dbraw/zinc/16/50/12/567165012.db2.gz HQHWBZRYNQRERH-UHFFFAOYSA-N 1 1 280.375 3.932 50 30 CHEAMO CC[N@H+](c1ccc(Nc2ccc(C#N)cn2)cc1)C(C)C ZINC000030539296 567165015 /nfs/dbraw/zinc/16/50/15/567165015.db2.gz HQHWBZRYNQRERH-UHFFFAOYSA-N 1 1 280.375 3.932 50 30 CHEAMO CC1CC[NH+](CC(=O)Nc2nc3ccccc3s2)CC1 ZINC000051448934 1119575136 /nfs/dbraw/zinc/57/51/36/1119575136.db2.gz CPPOZQRCGQYGLK-UHFFFAOYSA-N 1 1 289.404 3.616 50 30 CHEAMO C[C@@]1(C#N)CCC[N@@H+](CCCCc2ccccc2)C1 ZINC000614183694 1121696167 /nfs/dbraw/zinc/69/61/67/1121696167.db2.gz BMTUFXPXHQJRKP-KRWDZBQOSA-N 1 1 256.393 3.635 50 30 CHEAMO C=CC[NH+](CC=C)Cc1c(C)[nH]c2ccc(F)cc2c1=O ZINC000008717111 170349145 /nfs/dbraw/zinc/34/91/45/170349145.db2.gz HUWRELOAHAVHNQ-UHFFFAOYSA-N 1 1 286.350 3.562 50 30 CHEAMO CC[C@H](C)[N@@H+](CC#Cc1ccccc1)Cc1ccncc1 ZINC000055393503 523924405 /nfs/dbraw/zinc/92/44/05/523924405.db2.gz AUCKLNYIPMGTJB-KRWDZBQOSA-N 1 1 278.399 3.734 50 30 CHEAMO C[C@@H]1CC[N@@H+](CCCCOc2ccc(C#N)cc2)C[C@H]1C ZINC000103408287 566954020 /nfs/dbraw/zinc/95/40/20/566954020.db2.gz KCJHOPGZIBOEFL-HZPDHXFCSA-N 1 1 286.419 3.695 50 30 CHEAMO CC[C@@H]1CN(C)c2ccccc2C[N@H+]1CCC(C)(C)C#N ZINC000095446903 567134345 /nfs/dbraw/zinc/13/43/45/567134345.db2.gz MHDZBRQKZYJZTQ-MRXNPFEDSA-N 1 1 285.435 3.657 50 30 CHEAMO N#Cc1ccc(C[N@H+]2CCC[C@@H]2c2ccccc2)cc1 ZINC000057473854 567157342 /nfs/dbraw/zinc/15/73/42/567157342.db2.gz XJHFWPNTTVUXDW-GOSISDBHSA-N 1 1 262.356 3.895 50 30 CHEAMO CCn1ccc2ccc(C[N@@H+]3CCC[C@@](C)(C#N)C3)cc21 ZINC000670455083 567180943 /nfs/dbraw/zinc/18/09/43/567180943.db2.gz AERWXCSVECNKHM-SFHVURJKSA-N 1 1 281.403 3.787 50 30 CHEAMO CCn1ccc2ccc(C[N@H+]3CCC[C@@](C)(C#N)C3)cc21 ZINC000670455083 567180945 /nfs/dbraw/zinc/18/09/45/567180945.db2.gz AERWXCSVECNKHM-SFHVURJKSA-N 1 1 281.403 3.787 50 30 CHEAMO Fc1ccc(C/[NH+]=C/c2ccc3[nH]ccc3c2)cc1 ZINC000019894222 567879467 /nfs/dbraw/zinc/87/94/67/567879467.db2.gz WQBTYXJXHLEDQX-WOJGMQOQSA-N 1 1 252.292 3.926 50 30 CHEAMO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2cccs2)cc1 ZINC000014168772 567915598 /nfs/dbraw/zinc/91/55/98/567915598.db2.gz NNGGGJAZXPSVTK-HNNXBMFYSA-N 1 1 268.385 3.957 50 30 CHEAMO C=C(C)C[N@@H+](CC)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000000215782 1129737388 /nfs/dbraw/zinc/73/73/88/1129737388.db2.gz GUDUUHFGWLLRNO-UHFFFAOYSA-N 1 1 268.744 3.646 50 30 CHEAMO C=C(C)C[N@H+](CC)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000000215782 1129737391 /nfs/dbraw/zinc/73/73/91/1129737391.db2.gz GUDUUHFGWLLRNO-UHFFFAOYSA-N 1 1 268.744 3.646 50 30 CHEAMO C[C@H]1CCCC[N@H+]1CC#C[C@]1(C)CCCC(C)(C)O1 ZINC000006668839 170224478 /nfs/dbraw/zinc/22/44/78/170224478.db2.gz RRUDIIVBXNZDGC-RDJZCZTQSA-N 1 1 263.425 3.602 50 30 CHEAMO Cc1ccc(C(C)C)c(OCC#CC[NH2+]Cc2ccco2)c1 ZINC000008752967 261080282 /nfs/dbraw/zinc/08/02/82/261080282.db2.gz LAMSBKSJJYTFPS-UHFFFAOYSA-N 1 1 297.398 3.883 50 30 CHEAMO C=CC[N@@H+]1Cc2cc(OC)c(OC)cc2C2(CCCC2)C1 ZINC000000290091 566975554 /nfs/dbraw/zinc/97/55/54/566975554.db2.gz AKGPIGSASWERTH-UHFFFAOYSA-N 1 1 287.403 3.517 50 30 biogenic CHEAMO N#Cc1cccc(C[N@H+]2CCC[C@H]2Cc2ccccc2)c1F ZINC000095454768 567134093 /nfs/dbraw/zinc/13/40/93/567134093.db2.gz LLKBEWZZDLJMJP-SFHVURJKSA-N 1 1 294.373 3.904 50 30 CHEAMO COc1ccccc1[C@H](C)[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000026332615 570348810 /nfs/dbraw/zinc/34/88/10/570348810.db2.gz ZBDOCGIRHOCLNG-AWEZNQCLSA-N 1 1 280.371 3.760 50 30 CHEAMO C=CC[C@]1(Nc2ccccc2)C[C@@H](C)[N@H+](C)C[C@H]1C ZINC000004956265 170045377 /nfs/dbraw/zinc/04/53/77/170045377.db2.gz VNEVZWHHGRSVRH-INMHGKMJSA-N 1 1 258.409 3.774 50 30 CHEAMO C[C@H](c1ccccc1)[N@@H+](C)CCOc1ccc(C#N)cc1 ZINC000039987630 174182085 /nfs/dbraw/zinc/18/20/85/174182085.db2.gz YZBVZRUUTSBPCV-OAHLLOKOSA-N 1 1 280.371 3.630 50 30 CHEAMO C=CC[N@@H+](Cc1cccnc1)Cc1ccccc1C ZINC000055253581 518788608 /nfs/dbraw/zinc/78/86/08/518788608.db2.gz SVKRWRABEJYVJR-UHFFFAOYSA-N 1 1 252.361 3.578 50 30 CHEAMO C=CC[C@@H]([NH2+]Cc1ccco1)c1ccc(OC)cc1OC ZINC000000250556 527112317 /nfs/dbraw/zinc/11/23/17/527112317.db2.gz FHLRGWXVDDMYIT-MRXNPFEDSA-N 1 1 287.359 3.704 50 30 CHEAMO C=CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1cccc(C)c1 ZINC000036098676 566993052 /nfs/dbraw/zinc/99/30/52/566993052.db2.gz VVCNENIYHQLLAJ-SFHVURJKSA-N 1 1 299.414 3.917 50 30 CHEAMO O=C(Cc1ccc(Cl)s1)N[C@@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000328589466 567119129 /nfs/dbraw/zinc/11/91/29/567119129.db2.gz LQKZWNRIXLNBQN-GHMZBOCLSA-N 1 1 298.839 3.527 50 30 CHEAMO C=CCC[C@H](O)C[N@H+](Cc1ccsc1)Cc1ccco1 ZINC000036099323 567894061 /nfs/dbraw/zinc/89/40/61/567894061.db2.gz AFFLGSYDRHMSLA-HNNXBMFYSA-N 1 1 291.416 3.670 50 30 CHEAMO N#Cc1cccc(C[N@H+]2CC[C@H](c3ccccc3)C2)c1 ZINC000050266839 567925815 /nfs/dbraw/zinc/92/58/15/567925815.db2.gz NFEBGVHGRUCBJQ-SFHVURJKSA-N 1 1 262.356 3.548 50 30 CHEAMO C=CC[NH+](CC=C)Cc1c(C)[nH]c2ccc(CC)cc2c1=O ZINC000008714143 170348526 /nfs/dbraw/zinc/34/85/26/170348526.db2.gz WMQJIKXZALFLPV-UHFFFAOYSA-N 1 1 296.414 3.985 50 30 CHEAMO C(#Cc1ccccc1)C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000055231637 518368526 /nfs/dbraw/zinc/36/85/26/518368526.db2.gz VXZCEWJRUHZDHY-IBGZPJMESA-N 1 1 276.383 3.660 50 30 biogenic CHEAMO C(#Cc1ccccc1)C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000055231637 518368533 /nfs/dbraw/zinc/36/85/33/518368533.db2.gz VXZCEWJRUHZDHY-IBGZPJMESA-N 1 1 276.383 3.660 50 30 biogenic CHEAMO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)[N@@H+]1Cc1nccn1C ZINC000055090664 519109026 /nfs/dbraw/zinc/10/90/26/519109026.db2.gz MDBPHVFEHAYIGY-MSOLQXFVSA-N 1 1 293.414 3.868 50 30 CHEAMO C=CC[C@@H]1CC=C[C@@H](c2ccccc2)[N@H+]1Cc1nccn1C ZINC000055090664 519109033 /nfs/dbraw/zinc/10/90/33/519109033.db2.gz MDBPHVFEHAYIGY-MSOLQXFVSA-N 1 1 293.414 3.868 50 30 CHEAMO [NH2+]=C1NC(=Nc2ccc(Cl)c(Cl)c2)c2ccccc21 ZINC000015906180 566926997 /nfs/dbraw/zinc/92/69/97/566926997.db2.gz IYPUXPMROCMAHF-UHFFFAOYSA-N 1 1 290.153 3.791 50 30 CHEAMO C=CC[C@]1(Nc2ccccc2)C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000013617795 566973729 /nfs/dbraw/zinc/97/37/29/566973729.db2.gz VNEVZWHHGRSVRH-UXLLHSPISA-N 1 1 258.409 3.774 50 30 CHEAMO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2ccsc2)cc1 ZINC000036393235 567000732 /nfs/dbraw/zinc/00/07/32/567000732.db2.gz JLOWCZLDICGVGD-INIZCTEOSA-N 1 1 268.385 3.957 50 30 CHEAMO N#Cc1ccccc1C[N@@H+]1CCC[C@H]1c1ccsc1 ZINC000036393219 567002023 /nfs/dbraw/zinc/00/20/23/567002023.db2.gz QBWQWTQNUGMRSG-INIZCTEOSA-N 1 1 268.385 3.957 50 30 CHEAMO N#Cc1ccccc1C[N@H+]1CCC[C@H]1c1ccsc1 ZINC000036393219 567002029 /nfs/dbraw/zinc/00/20/29/567002029.db2.gz QBWQWTQNUGMRSG-INIZCTEOSA-N 1 1 268.385 3.957 50 30 CHEAMO CC1(C)Cc2ccccc2C(Nc2ccccc2)=[NH+]1 ZINC000000194297 567822262 /nfs/dbraw/zinc/82/22/62/567822262.db2.gz LAICBPBGQJRLLM-UHFFFAOYSA-N 1 1 250.345 3.689 50 30 CHEAMO Cc1cc([C@H]2CCC[N@H+]([C@@H](C)c3ccc(C#N)cc3)C2)[nH]n1 ZINC000078901114 567927423 /nfs/dbraw/zinc/92/74/23/567927423.db2.gz ZLFNRMGJFFFGAT-YOEHRIQHSA-N 1 1 294.402 3.530 50 30 CHEAMO Cc1cc([C@H]2CCC[N@@H+]([C@@H](C)c3ccc(C#N)cc3)C2)n[nH]1 ZINC000078901114 567927424 /nfs/dbraw/zinc/92/74/24/567927424.db2.gz ZLFNRMGJFFFGAT-YOEHRIQHSA-N 1 1 294.402 3.530 50 30 CHEAMO Cc1cc([C@H]2CCC[N@H+]([C@@H](C)c3ccc(C#N)cc3)C2)n[nH]1 ZINC000078901114 567927425 /nfs/dbraw/zinc/92/74/25/567927425.db2.gz ZLFNRMGJFFFGAT-YOEHRIQHSA-N 1 1 294.402 3.530 50 30 CHEAMO C=CC[N@H+](Cc1ccc(C(F)(F)F)cc1)C1CC1 ZINC000045006500 570294613 /nfs/dbraw/zinc/29/46/13/570294613.db2.gz VUNDNCLDQOFSLW-UHFFFAOYSA-N 1 1 255.283 3.856 50 30 CHEAMO C=C(C)COc1cccc(C[N@@H+](C)[C@H](C)c2ccncn2)c1 ZINC000063846264 570334956 /nfs/dbraw/zinc/33/49/56/570334956.db2.gz RVBIZBHERXRUSF-OAHLLOKOSA-N 1 1 297.402 3.625 50 30 CHEAMO C=C(C)COc1cccc(C[N@H+](C)[C@H](C)c2ccncn2)c1 ZINC000063846264 570334959 /nfs/dbraw/zinc/33/49/59/570334959.db2.gz RVBIZBHERXRUSF-OAHLLOKOSA-N 1 1 297.402 3.625 50 30 CHEAMO C=CC[N@@H+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 ZINC000003875992 570337767 /nfs/dbraw/zinc/33/77/67/570337767.db2.gz OZYUPQUCAUTOBP-QXAKKESOSA-N 1 1 283.415 3.637 50 30 metabolite,world CHEAMO CC(C)n1cc2c(n1)[C@H]([NH2+]Cc1ccc(C#N)cc1)CCC2 ZINC000096002626 185061742 /nfs/dbraw/zinc/06/17/42/185061742.db2.gz QIJXZNICISEHCQ-QGZVFWFLSA-N 1 1 294.402 3.503 50 30 CHEAMO Cc1ccccc1C1CC[NH+](C[C@H](C#N)CCC#N)CC1 ZINC000096405772 256770196 /nfs/dbraw/zinc/77/01/96/256770196.db2.gz IVUXFFNPABSSGL-INIZCTEOSA-N 1 1 281.403 3.618 50 30 CHEAMO CCN(CC)c1ccc(C=[NH+]Nc2ccccc2)c(O)c1 ZINC000004992011 170051356 /nfs/dbraw/zinc/05/13/56/170051356.db2.gz VKZXHNORZJCJDH-QGOAFFKASA-N 1 1 283.375 3.684 50 30 CHEAMO CC[C@H]([NH2+]Cc1cc(C#N)ccc1F)c1c(C)noc1C ZINC000097374096 329527249 /nfs/dbraw/zinc/52/72/49/329527249.db2.gz ZYXZSEKYYHIYFQ-HNNXBMFYSA-N 1 1 287.338 3.543 50 30 CHEAMO C=CC[N@@H+](Cc1ccccn1)Cc1ccccc1C ZINC000055325195 518788006 /nfs/dbraw/zinc/78/80/06/518788006.db2.gz GZMVNRCUVQDWBL-UHFFFAOYSA-N 1 1 252.361 3.578 50 30 CHEAMO C=CC[N@@H+](Cc1ccc(C#N)cc1)Cc1cccc(OC)c1 ZINC000055134265 566868482 /nfs/dbraw/zinc/86/84/82/566868482.db2.gz QBOOQRYCHAEYTQ-UHFFFAOYSA-N 1 1 292.382 3.755 50 30 CHEAMO C=CCC[C@H](O)C[N@@H+](Cc1ccc(C)cc1)CC(C)C ZINC000036094943 566994260 /nfs/dbraw/zinc/99/42/60/566994260.db2.gz XIBAXMYLBVHSAA-SFHVURJKSA-N 1 1 275.436 3.780 50 30 CHEAMO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2ccccc2)cc1 ZINC000057473852 567157989 /nfs/dbraw/zinc/15/79/89/567157989.db2.gz XJHFWPNTTVUXDW-SFHVURJKSA-N 1 1 262.356 3.895 50 30 CHEAMO C=CCOc1ccccc1C[N@@H+](C)CCc1ccccc1 ZINC000023281346 567888203 /nfs/dbraw/zinc/88/82/03/567888203.db2.gz YIEKYRDRKSVIDQ-UHFFFAOYSA-N 1 1 281.399 3.926 50 30 CHEAMO C[C@@H](c1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1)[NH+](C)C ZINC000067513788 570393749 /nfs/dbraw/zinc/39/37/49/570393749.db2.gz GREBTGNENPHTLE-LBPRGKRZSA-N 1 1 290.370 3.724 50 30 CHEAMO C[N@@H+](Cc1ccc(C#N)cc1)Cc1cccc2cnccc21 ZINC000065387238 1125678196 /nfs/dbraw/zinc/67/81/96/1125678196.db2.gz VYRSFKNGJDASSV-UHFFFAOYSA-N 1 1 287.366 3.738 50 30 CHEAMO CS[C@@H]1CCCC[N@@H+](CC#Cc2ccccc2Cl)C1 ZINC000441236090 1127648251 /nfs/dbraw/zinc/64/82/51/1127648251.db2.gz POAHAECSHOJEPD-OAHLLOKOSA-N 1 1 293.863 3.909 50 30 CHEAMO CC[C@H]1CCCCN1C(=O)C=C(C)[NH2+]Nc1ccccc1 ZINC000022014934 1118171934 /nfs/dbraw/zinc/17/19/34/1118171934.db2.gz BSAJAYNEXDDGJU-KXGFGANYSA-N 1 1 287.407 3.656 50 30 CHEAMO CCC[N@@H+](CCCC#N)[C@@H]1CCc2ccccc2C1 ZINC000066437375 1119624396 /nfs/dbraw/zinc/62/43/96/1119624396.db2.gz TXCNXNFFLWPECX-QGZVFWFLSA-N 1 1 256.393 3.560 50 30 CHEAMO C=C(C)[C@@H]1CC=C(C[N@@H+](C)C[C@H](O)c2ccccc2)CC1 ZINC000004021280 1120309320 /nfs/dbraw/zinc/30/93/20/1120309320.db2.gz XNHMFURBSNSIDA-MJGOQNOKSA-N 1 1 285.431 3.954 50 30 CHEAMO CCn1cc(C[N@H+]2CC[C@@H](c3ccc(F)cc3)C2)cc1C#N ZINC000826773304 1129344221 /nfs/dbraw/zinc/34/42/21/1129344221.db2.gz IBAMRSXAISPPOY-MRXNPFEDSA-N 1 1 297.377 3.508 50 30 CHEAMO CC(C)n1cc2c(n1)[C@@H]([NH2+]Cc1ccc(C#N)cc1)CCC2 ZINC000096002627 185062380 /nfs/dbraw/zinc/06/23/80/185062380.db2.gz QIJXZNICISEHCQ-KRWDZBQOSA-N 1 1 294.402 3.503 50 30 CHEAMO C=CC[C@]1(CO)CCC[N@@H+](Cc2ccc(F)cc2Cl)C1 ZINC000091665014 180220876 /nfs/dbraw/zinc/22/08/76/180220876.db2.gz DCKJLSRDJFLEMJ-INIZCTEOSA-N 1 1 297.801 3.630 50 30 CHEAMO C=CC[C@@]1(CO)CCC[N@@H+](Cc2ccc3occc3c2)C1 ZINC000092045676 180311199 /nfs/dbraw/zinc/31/11/99/180311199.db2.gz VUHYFKSMKAKVRH-GOSISDBHSA-N 1 1 285.387 3.583 50 30 CHEAMO COc1ccc(C)cc1C[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000009112911 170364030 /nfs/dbraw/zinc/36/40/30/170364030.db2.gz NIMDOYRNUYTMRH-UHFFFAOYSA-N 1 1 280.371 3.507 50 30 CHEAMO N#Cc1c(C[N@H+]2CCC[C@H]3CCCC[C@@H]32)cn2ccccc12 ZINC000084606655 566886266 /nfs/dbraw/zinc/88/62/66/566886266.db2.gz YYRLZABUYCDBIF-QAPCUYQASA-N 1 1 293.414 3.966 50 30 CHEAMO COc1ccc([C@H]2CCC[N@H+]2Cc2cccc(C#N)c2)cc1 ZINC000016339376 566943077 /nfs/dbraw/zinc/94/30/77/566943077.db2.gz VNYYYWAHAPXTHB-LJQANCHMSA-N 1 1 292.382 3.904 50 30 CHEAMO COc1ccc([C@@H]2CCC[N@H+]2Cc2cccc(C#N)c2)cc1 ZINC000016339375 566943873 /nfs/dbraw/zinc/94/38/73/566943873.db2.gz VNYYYWAHAPXTHB-IBGZPJMESA-N 1 1 292.382 3.904 50 30 CHEAMO C[N@@H+](CCCCC#N)[C@@H](c1ccc(F)cc1)C1CC1 ZINC000096417452 566958850 /nfs/dbraw/zinc/95/88/50/566958850.db2.gz VMZXWMZFSXOSKR-MRXNPFEDSA-N 1 1 260.356 3.902 50 30 CHEAMO CC(C)[NH+]=C(Nc1ccnn1C(C)C)c1ccccc1 ZINC000013016782 567864801 /nfs/dbraw/zinc/86/48/01/567864801.db2.gz FSICAALNTQUDBH-UHFFFAOYSA-N 1 1 270.380 3.731 50 30 CHEAMO CC(C)n1nccc1NC(=[NH+]C1CC1)c1ccc(F)cc1 ZINC000013016776 567864914 /nfs/dbraw/zinc/86/49/14/567864914.db2.gz HERMRIKRSNJIOT-UHFFFAOYSA-N 1 1 286.354 3.624 50 30 CHEAMO CC[N@H+](CCC#N)Cc1cc(C(C)C)c(C)cc1O ZINC000060159889 567896710 /nfs/dbraw/zinc/89/67/10/567896710.db2.gz MWZVLONCCHQSQN-UHFFFAOYSA-N 1 1 260.381 3.560 50 30 CHEAMO CC[N@@H+](CCC#N)Cc1cc(C(C)C)c(C)cc1O ZINC000060159889 567896711 /nfs/dbraw/zinc/89/67/11/567896711.db2.gz MWZVLONCCHQSQN-UHFFFAOYSA-N 1 1 260.381 3.560 50 30 CHEAMO C[N@@H+](CCCC#Cc1ccccc1)Cc1ccccc1 ZINC000003091487 570278642 /nfs/dbraw/zinc/27/86/42/570278642.db2.gz GMULQEBRBBEXKS-UHFFFAOYSA-N 1 1 263.384 3.950 50 30 CHEAMO N#CCC[C@H](C#N)C[N@H+]1CC[C@H](CSc2ccccc2)C1 ZINC000110641894 570291101 /nfs/dbraw/zinc/29/11/01/570291101.db2.gz VIHBOLJUFLYDEF-CVEARBPZSA-N 1 1 299.443 3.544 50 30 CHEAMO C=CC[N@H+](C)Cc1cccc(C(=O)Nc2cccc(F)c2)c1 ZINC000065526189 570335826 /nfs/dbraw/zinc/33/58/26/570335826.db2.gz YXBONPWRZJGHMH-UHFFFAOYSA-N 1 1 298.361 3.696 50 30 CHEAMO CC[C@@H](c1ccccn1)[N@H+](C)Cc1ccccc1C#N ZINC000067974568 570394180 /nfs/dbraw/zinc/39/41/80/570394180.db2.gz DSEIGSBRMHHNNL-KRWDZBQOSA-N 1 1 265.360 3.536 50 30 CHEAMO CC[C@@H](c1ccccn1)[N@@H+](C)Cc1ccccc1C#N ZINC000067974568 570394181 /nfs/dbraw/zinc/39/41/81/570394181.db2.gz DSEIGSBRMHHNNL-KRWDZBQOSA-N 1 1 265.360 3.536 50 30 CHEAMO CCC[N@@H+](Cc1c(C)noc1C)Cc1ccc(C#N)cc1 ZINC000047740197 1120794123 /nfs/dbraw/zinc/79/41/23/1120794123.db2.gz UQTXESSKNBQANA-UHFFFAOYSA-N 1 1 283.375 3.575 50 30 CHEAMO c1ccc(CC[N@H+]2CCC(=NOCc3ccccc3)C2)cc1 ZINC000254288614 1129680042 /nfs/dbraw/zinc/68/00/42/1129680042.db2.gz UJWCPYZQVNIDIP-UHFFFAOYSA-N 1 1 294.398 3.508 50 30 CHEAMO C[N@@H+](CCCCC#N)[C@H](c1ccc(F)cc1)c1cccnc1 ZINC000095395799 184965507 /nfs/dbraw/zinc/96/55/07/184965507.db2.gz ZBPYEWKMXRDWTJ-GOSISDBHSA-N 1 1 297.377 3.936 50 30 CHEAMO N#Cc1cccc(NC(=[NH2+])c2cc(Cl)cc(Cl)c2)c1 ZINC000020404789 171182562 /nfs/dbraw/zinc/18/25/62/171182562.db2.gz JTIUZRSPSPPYDG-UHFFFAOYSA-N 1 1 290.153 3.902 50 30 CHEAMO CC[N@H+](Cc1ccn(C(C)C)n1)[C@H](C)c1ccc(C#N)cc1 ZINC000071909860 260274630 /nfs/dbraw/zinc/27/46/30/260274630.db2.gz YQGDCRGJFXCFSX-OAHLLOKOSA-N 1 1 296.418 3.919 50 30 CHEAMO CC[N@@H+](Cc1ccn(C(C)C)n1)[C@H](C)c1ccc(C#N)cc1 ZINC000071909860 260274632 /nfs/dbraw/zinc/27/46/32/260274632.db2.gz YQGDCRGJFXCFSX-OAHLLOKOSA-N 1 1 296.418 3.919 50 30 CHEAMO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1)CC(C)C ZINC000036094942 518718500 /nfs/dbraw/zinc/71/85/00/518718500.db2.gz XIBAXMYLBVHSAA-GOSISDBHSA-N 1 1 275.436 3.780 50 30 CHEAMO C=CC[N@H+](Cc1ccccc1C)Cc1cccnc1NC ZINC000055198906 518786647 /nfs/dbraw/zinc/78/66/47/518786647.db2.gz KICYOXADLACIMI-UHFFFAOYSA-N 1 1 281.403 3.620 50 30 CHEAMO C=CC[N@@H+](Cc1ccccc1C)Cc1cccnc1NC ZINC000055198906 518786650 /nfs/dbraw/zinc/78/66/50/518786650.db2.gz KICYOXADLACIMI-UHFFFAOYSA-N 1 1 281.403 3.620 50 30 CHEAMO C=CCc1cc(OC)ccc1OCC[N@H+]1CCC[C@H](C)C1 ZINC000000469588 519131690 /nfs/dbraw/zinc/13/16/90/519131690.db2.gz NRIUDTSULXJOTL-HNNXBMFYSA-N 1 1 289.419 3.534 50 30 CHEAMO C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](CC#Cc1ccccc1)C2 ZINC000001295880 566860602 /nfs/dbraw/zinc/86/06/02/566860602.db2.gz NJURUNKDWIPDJB-IEBWSBKVSA-N 1 1 267.416 3.939 50 30 biogenic CHEAMO C=C(C)C[N@H+](CC)[C@H](C)CCc1ccc(OC)cc1 ZINC000023282600 566930802 /nfs/dbraw/zinc/93/08/02/566930802.db2.gz DBUNELXAHVFXAJ-OAHLLOKOSA-N 1 1 261.409 3.914 50 30 CHEAMO CCc1[nH+]c(/C=C2\Cc3ccccc3C2=O)c2ccccn21 ZINC000075093210 566936778 /nfs/dbraw/zinc/93/67/78/566936778.db2.gz CBKATJUUVOUBBC-WYMLVPIESA-N 1 1 288.350 3.719 50 30 CHEAMO O=[N+]([O-])c1ccc(/C=[NH+]/C23CC4CC(CC(C4)C2)C3)cc1 ZINC000017195260 567935037 /nfs/dbraw/zinc/93/50/37/567935037.db2.gz AKPYBCMNDWXYSG-WOJGMQOQSA-N 1 1 284.359 3.983 50 30 CHEAMO C=C(C)C[N@@H+](CC)CCC(=O)Nc1ccccc1Cl ZINC000002764979 570302886 /nfs/dbraw/zinc/30/28/86/570302886.db2.gz AZCWBOYXJDHMBN-UHFFFAOYSA-N 1 1 280.799 3.567 50 30 CHEAMO CC(C)(C)CC[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000252571302 570375389 /nfs/dbraw/zinc/37/53/89/570375389.db2.gz XSDSFILJOCELTI-UHFFFAOYSA-N 1 1 285.435 3.507 50 30 CHEAMO CCCC[N@@H+](Cc1ccccc1)Cc1cc(C#N)ccn1 ZINC000299766445 570387826 /nfs/dbraw/zinc/38/78/26/570387826.db2.gz DENMEEBEYCHOCS-UHFFFAOYSA-N 1 1 279.387 3.756 50 30 CHEAMO CC(C)c1ccc([NH+]=C2NC(=N)c3ccccc32)cc1 ZINC000013636329 1120170788 /nfs/dbraw/zinc/17/07/88/1120170788.db2.gz WMFATYUZVIJFRF-UHFFFAOYSA-N 1 1 263.344 3.607 50 30 CHEAMO Cc1cc([C@@H]2CCC[N@H+]([C@H](C)c3ccc(C#N)cc3)C2)[nH]n1 ZINC000257366458 1120382751 /nfs/dbraw/zinc/38/27/51/1120382751.db2.gz ZLFNRMGJFFFGAT-RHSMWYFYSA-N 1 1 294.402 3.530 50 30 CHEAMO Cc1cc([C@@H]2CCC[N@@H+]([C@H](C)c3ccc(C#N)cc3)C2)n[nH]1 ZINC000257366458 1120382755 /nfs/dbraw/zinc/38/27/55/1120382755.db2.gz ZLFNRMGJFFFGAT-RHSMWYFYSA-N 1 1 294.402 3.530 50 30 CHEAMO Cc1cc([C@@H]2CCC[N@H+]([C@H](C)c3ccc(C#N)cc3)C2)n[nH]1 ZINC000257366458 1120382761 /nfs/dbraw/zinc/38/27/61/1120382761.db2.gz ZLFNRMGJFFFGAT-RHSMWYFYSA-N 1 1 294.402 3.530 50 30 CHEAMO C=C(C)C[N@H+](CC)[C@H](C)Cc1ccc(OC)c(OC)c1 ZINC000004989452 1120938453 /nfs/dbraw/zinc/93/84/53/1120938453.db2.gz YNDYODVQQOMZEP-CQSZACIVSA-N 1 1 277.408 3.533 50 30 CHEAMO C=C(C)C[N@@H+](CC)CCC(=O)Nc1cc(C)cc(C)c1 ZINC000002765011 169827022 /nfs/dbraw/zinc/82/70/22/169827022.db2.gz SRMWKLXVEJHMNN-UHFFFAOYSA-N 1 1 274.408 3.530 50 30 CHEAMO O=[N+]([O-])c1ccc(/C=[NH+]/[C@@H]2C[C@@H]2c2ccccc2)cc1 ZINC000004729876 170007123 /nfs/dbraw/zinc/00/71/23/170007123.db2.gz GOIHYSQQEDOKCD-KDUYSQSBSA-N 1 1 266.300 3.570 50 30 CHEAMO C=CC[C@]1(Nc2ccccc2)C[C@H](C)[N@H+](C)C[C@H]1C ZINC000004956269 170045362 /nfs/dbraw/zinc/04/53/62/170045362.db2.gz VNEVZWHHGRSVRH-VYDXJSESSA-N 1 1 258.409 3.774 50 30 CHEAMO C=CC[N@H+](Cc1sc(C)nc1C)Cc1ccccc1 ZINC000072296395 176363544 /nfs/dbraw/zinc/36/35/44/176363544.db2.gz VFCRECFFJHDDHS-UHFFFAOYSA-N 1 1 272.417 3.948 50 30 CHEAMO C=CCn1cc(C[N@H+]2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(C)n1 ZINC000055358269 519281148 /nfs/dbraw/zinc/28/11/48/519281148.db2.gz OEYLGXNJKIEUBF-SJLPKXTDSA-N 1 1 287.451 3.778 50 30 CHEAMO C=C(C)C[N@@H+](CC)C/C=C/c1ccccc1[N+](=O)[O-] ZINC000000215916 526546536 /nfs/dbraw/zinc/54/65/36/526546536.db2.gz SEIAJETWGVRJPY-VQHVLOKHSA-N 1 1 260.337 3.506 50 30 CHEAMO C=CCC[C@@H](O)C[N@H+](Cc1ccsc1)Cc1ccco1 ZINC000036099325 566994145 /nfs/dbraw/zinc/99/41/45/566994145.db2.gz AFFLGSYDRHMSLA-OAHLLOKOSA-N 1 1 291.416 3.670 50 30 CHEAMO C[N@@H+](Cc1cn2ccccc2c1C#N)C1CCCCC1 ZINC000170627109 567015406 /nfs/dbraw/zinc/01/54/06/567015406.db2.gz MADVLJUOTQHDDA-UHFFFAOYSA-N 1 1 267.376 3.575 50 30 CHEAMO C[C@@H]1C[C@H]2CCCC[C@@H]2[N@H+]1Cc1cn2ccccc2c1C#N ZINC000170632210 567033812 /nfs/dbraw/zinc/03/38/12/567033812.db2.gz GBBUTSGEHDRZJU-RKVPGOIHSA-N 1 1 293.414 3.964 50 30 CHEAMO N#CCC[C@H](C#N)C[N@@H+]1CCC[C@H](c2ccc(F)cc2)CC1 ZINC000378500885 567197684 /nfs/dbraw/zinc/19/76/84/567197684.db2.gz YKANLMUMBYJQEZ-CVEARBPZSA-N 1 1 299.393 3.839 50 30 CHEAMO COc1cccc([C@H]2CCC[N@H+]2Cc2ccc(C#N)cc2)c1 ZINC000010225761 567205700 /nfs/dbraw/zinc/20/57/00/567205700.db2.gz LPKNSXFPJKLPFZ-LJQANCHMSA-N 1 1 292.382 3.904 50 30 CHEAMO CC[C@H](C)[N@@H+](Cc1cc(C#CCO)cs1)C1CCCC1 ZINC000063845143 570334934 /nfs/dbraw/zinc/33/49/34/570334934.db2.gz YKFQMHDYFDFXTF-AWEZNQCLSA-N 1 1 291.460 3.635 50 30 CHEAMO C[C@H](c1cccs1)[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000040013671 174183055 /nfs/dbraw/zinc/18/30/55/174183055.db2.gz NNABXFYZUOBWOC-GFCCVEGCSA-N 1 1 256.374 3.813 50 30 CHEAMO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@@H+]1Cc1ccc(CO)o1 ZINC000055393043 519121400 /nfs/dbraw/zinc/12/14/00/519121400.db2.gz NOFMUJLQHWLLOP-HOTGVXAUSA-N 1 1 287.403 3.813 50 30 CHEAMO N#CC1([NH2+]C2CCCCC2)C2CC3CC(C2)CC1C3 ZINC000055026565 526438181 /nfs/dbraw/zinc/43/81/81/526438181.db2.gz DWRPXFXPUMARET-UHFFFAOYSA-N 1 1 258.409 3.627 50 30 CHEAMO C=CC[C@H]([NH2+]Cc1ccco1)c1ccc(OC)cc1OC ZINC000000250565 527223161 /nfs/dbraw/zinc/22/31/61/527223161.db2.gz FHLRGWXVDDMYIT-INIZCTEOSA-N 1 1 287.359 3.704 50 30 CHEAMO COc1ccc(C[N@@H+](Cc2cccc(C#N)c2)C2CC2)cc1 ZINC000012931171 566931068 /nfs/dbraw/zinc/93/10/68/566931068.db2.gz VLPNUPSKDYIMBI-UHFFFAOYSA-N 1 1 292.382 3.731 50 30 CHEAMO N#CCC[C@H](C#N)C[N@H+]1CC[C@@H](CSc2ccccc2)C1 ZINC000195531527 567069839 /nfs/dbraw/zinc/06/98/39/567069839.db2.gz VIHBOLJUFLYDEF-HZPDHXFCSA-N 1 1 299.443 3.544 50 30 CHEAMO Cc1ccccc1C1CC[NH+](C[C@@H](C#N)CCC#N)CC1 ZINC000096405773 567143314 /nfs/dbraw/zinc/14/33/14/567143314.db2.gz IVUXFFNPABSSGL-MRXNPFEDSA-N 1 1 281.403 3.618 50 30 CHEAMO Cc1cccc(N2CCC([N@H+]3CCC[C@@](C)(C#N)C3)CC2)c1 ZINC000670468932 567195047 /nfs/dbraw/zinc/19/50/47/567195047.db2.gz RYOHJPUVNPHJMM-IBGZPJMESA-N 1 1 297.446 3.590 50 30 CHEAMO Cc1cc([C@@H]2CCC[N@H+]([C@@H](C)c3ccc(C#N)cc3)C2)[nH]n1 ZINC000078901110 567927393 /nfs/dbraw/zinc/92/73/93/567927393.db2.gz ZLFNRMGJFFFGAT-WMLDXEAASA-N 1 1 294.402 3.530 50 30 CHEAMO Cc1cc([C@@H]2CCC[N@@H+]([C@@H](C)c3ccc(C#N)cc3)C2)n[nH]1 ZINC000078901110 567927394 /nfs/dbraw/zinc/92/73/94/567927394.db2.gz ZLFNRMGJFFFGAT-WMLDXEAASA-N 1 1 294.402 3.530 50 30 CHEAMO Cc1cc([C@@H]2CCC[N@H+]([C@@H](C)c3ccc(C#N)cc3)C2)n[nH]1 ZINC000078901110 567927395 /nfs/dbraw/zinc/92/73/95/567927395.db2.gz ZLFNRMGJFFFGAT-WMLDXEAASA-N 1 1 294.402 3.530 50 30 CHEAMO C[C@H](c1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1)[NH+](C)C ZINC000067513789 570393684 /nfs/dbraw/zinc/39/36/84/570393684.db2.gz GREBTGNENPHTLE-GFCCVEGCSA-N 1 1 290.370 3.724 50 30 CHEAMO C[C@@H]1CCCC[N@H+]1CC#C[C@]1(C)CCCC(C)(C)O1 ZINC000006668838 170224631 /nfs/dbraw/zinc/22/46/31/170224631.db2.gz RRUDIIVBXNZDGC-WBVHZDCISA-N 1 1 263.425 3.602 50 30 CHEAMO C[NH+](C)CC(=O)Nc1nc(-c2ccccc2Cl)cs1 ZINC000020386038 171175973 /nfs/dbraw/zinc/17/59/73/171175973.db2.gz IKWOUQXEMDDASM-UHFFFAOYSA-N 1 1 295.795 3.613 50 30 CHEAMO C=CCc1cc(OC)ccc1OCC[N@H+]1CCC[C@@H](C)C1 ZINC000000469586 519132611 /nfs/dbraw/zinc/13/26/11/519132611.db2.gz NRIUDTSULXJOTL-OAHLLOKOSA-N 1 1 289.419 3.534 50 30 CHEAMO N#Cc1c(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)cn2ccccc12 ZINC000084606657 566886245 /nfs/dbraw/zinc/88/62/45/566886245.db2.gz YYRLZABUYCDBIF-YJBOKZPZSA-N 1 1 293.414 3.966 50 30 CHEAMO FC(F)(F)c1cnc(/[NH+]=C/N2CCCCC2)c(Cl)c1 ZINC000000133246 567819762 /nfs/dbraw/zinc/81/97/62/567819762.db2.gz YBYGRSLORAQXFV-QGMBQPNBSA-N 1 1 291.704 3.900 50 30 CHEAMO Cc1ccccc1NC1=[NH+]C(C)(C)Cc2ccccc21 ZINC000000177682 567821629 /nfs/dbraw/zinc/82/16/29/567821629.db2.gz MLKBQZYZOVMPKE-UHFFFAOYSA-N 1 1 264.372 3.998 50 30 CHEAMO COCCC[NH+]=C(Nc1c(C)cc(C)cc1C)SC ZINC000003126630 567851686 /nfs/dbraw/zinc/85/16/86/567851686.db2.gz VDEXSPGEOIRENJ-UHFFFAOYSA-N 1 1 280.437 3.779 50 30 CHEAMO Cc1ccc(N[NH+]=Cc2ccc(N(C)C)cc2)cc1 ZINC000004528848 567857793 /nfs/dbraw/zinc/85/77/93/567857793.db2.gz GVNNFXLGWOYKHF-SFQUDFHCSA-N 1 1 253.349 3.507 50 30 CHEAMO C=C(C)C[N@H+](CC)C1CCN(Cc2ccccc2)CC1 ZINC000000183348 567924716 /nfs/dbraw/zinc/92/47/16/567924716.db2.gz QWWKHAYZNXMHCK-UHFFFAOYSA-N 1 1 272.436 3.549 50 30 CHEAMO C=CCn1ncc(C[N@H+]([C@@H](C)CC)C2CCCC2)c1C ZINC000063884775 570335000 /nfs/dbraw/zinc/33/50/00/570335000.db2.gz AOCYDYOGVUQZID-AWEZNQCLSA-N 1 1 275.440 3.921 50 30 CHEAMO