smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000050027767 571768950 /nfs/dbraw/zinc/76/89/50/571768950.db2.gz FADYJNXDPBKVCA-OLZOCXBDSA-N 0 3 293.367 0.255 1 0 endogenous,in-man CCAFHN CC[C@H](C)[C@@H](N)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000050028041 574415317 /nfs/dbraw/zinc/41/53/17/574415317.db2.gz WNESRVPCLOVNDN-IVZWLZJFSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC[C@@H](C)[C@@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100387104 574417854 /nfs/dbraw/zinc/41/78/54/574417854.db2.gz SKTVTBHXPSNGAP-PSASIEDQSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN CN1CCCN(c2cnn(Cc3ccncc3)c(=O)c2)CC1 ZINC000095506872 185000652 /nfs/dbraw/zinc/00/06/52/185000652.db2.gz RNDFYDKHHNDNMD-UHFFFAOYSA-N 0 3 299.378 0.829 1 0 CCAFHN CC(C)C[C@@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000034266418 171835623 /nfs/dbraw/zinc/83/56/23/171835623.db2.gz OTXBNHIUIHNGAO-ZJUUUORDSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN O[C@H]1[C@@H](O)C[C@@H]2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000006499923 285371458 /nfs/dbraw/zinc/37/14/58/285371458.db2.gz VJILFEGOWCJNIK-QACGSVHNSA-N 0 3 289.331 0.829 1 0 CCAFHN O=C(N[C@@H]1C[NH2+]CCC[C@H]1O)c1ccc([O-])cc1 ZINC000020462699 171209506 /nfs/dbraw/zinc/20/95/06/171209506.db2.gz ABSSKALQTNNZSX-VXGBXAGGSA-N 0 3 250.298 0.235 1 0 CCAFHN O=C(CNCCO)NC1C2CC3CC(C2)CC1C3 ZINC000010272123 295519545 /nfs/dbraw/zinc/51/95/45/295519545.db2.gz ZVGCLTFESGUYAC-UHFFFAOYSA-N 0 3 252.358 0.509 1 0 CCAFHN N[C@@H](CC(=O)N1CCSC1)Cc1ccncc1 ZINC000028370696 171557389 /nfs/dbraw/zinc/55/73/89/171557389.db2.gz WEPLQEOQANFTCB-LLVKDONJSA-N 0 3 251.355 0.874 1 0 CCAFHN CC(C)C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000034266419 571750674 /nfs/dbraw/zinc/75/06/74/571750674.db2.gz OTXBNHIUIHNGAO-VHSXEESVSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN CC(C)C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000004556677 571687235 /nfs/dbraw/zinc/68/72/35/571687235.db2.gz ATIPDCIQTUXABX-ZJUUUORDSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000029545753 571742043 /nfs/dbraw/zinc/74/20/43/571742043.db2.gz UWBDLNOCIDGPQE-GUBZILKMSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN CN1CCC[C@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095601458 185015661 /nfs/dbraw/zinc/01/56/61/185015661.db2.gz UUCFXIOLVPMJCD-QMMMGPOBSA-N 0 3 259.313 0.866 1 0 CCAFHN CCCS(=O)(=O)NCCNC[C@H](O)c1ccccc1 ZINC000040639786 174364056 /nfs/dbraw/zinc/36/40/56/174364056.db2.gz NULCSQMAHGHTEU-ZDUSSCGKSA-N 0 3 286.397 0.639 1 0 CCAFHN CC1(C)CC(=O)c2c(N)c(C(=O)C[C@@H](N)CO)ccc2O1 ZINC000001619591 560124610 /nfs/dbraw/zinc/12/46/10/560124610.db2.gz COSICWYFCAPPJB-MRVPVSSYSA-N 0 3 292.335 0.905 1 0 endogenous,in-man CCAFHN CN(C)C(=O)[C@H]1C[C@@]2(CN1)c1ccccc1NC2=O ZINC000095576489 185011374 /nfs/dbraw/zinc/01/13/74/185011374.db2.gz DWEYCYZMHYRBJV-BXUZGUMPSA-N 0 3 259.309 0.327 1 0 CCAFHN CC(C)C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000004556679 571686986 /nfs/dbraw/zinc/68/69/86/571686986.db2.gz ATIPDCIQTUXABX-VHSXEESVSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN O=S1(=O)CCSC[C@H](CN2CCCC2)N1 ZINC000072135095 176322069 /nfs/dbraw/zinc/32/20/69/176322069.db2.gz SEJWMTUKPFDNLZ-VIFPVBQESA-N 0 3 250.389 0.117 1 0 CCAFHN COCCN1CCO[C@H]2CN(Cc3ccccn3)C[C@@H]2C1 ZINC000299842443 333187683 /nfs/dbraw/zinc/18/76/83/333187683.db2.gz GJSMPDAYYWTZSV-HOCLYGCPSA-N 0 3 291.395 0.861 1 0 CCAFHN CC(C)C[C@@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000069487347 574416048 /nfs/dbraw/zinc/41/60/48/574416048.db2.gz GVWQSFGZRURPMG-SECBINFHSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN CC(C)C[C@@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000034266420 571751045 /nfs/dbraw/zinc/75/10/45/571751045.db2.gz OTXBNHIUIHNGAO-NXEZZACHSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN CC[C@H](C)[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000050027328 574415008 /nfs/dbraw/zinc/41/50/08/574415008.db2.gz UWBDLNOCIDGPQE-AEJSXWLSSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000013520785 571702904 /nfs/dbraw/zinc/70/29/04/571702904.db2.gz FADYJNXDPBKVCA-STQMWFEESA-N 0 3 293.367 0.255 1 0 endogenous,in-man CCAFHN CC(C)CC(NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069487447 574416116 /nfs/dbraw/zinc/41/61/16/574416116.db2.gz UBGWTRVNIYQLBE-VIFPVBQESA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN CCN1C(=O)OC2(CCN(CCCC(=O)OC)CC2)C1=O ZINC000013832503 170602471 /nfs/dbraw/zinc/60/24/71/170602471.db2.gz CSJFIKIDEFCFSE-UHFFFAOYSA-N 0 3 298.339 0.773 1 0 CCAFHN N[C@@H](CC(=O)N1CCSC1)Cc1cccnc1 ZINC000028370668 171557331 /nfs/dbraw/zinc/55/73/31/171557331.db2.gz YYZISPLSGHWVOJ-LLVKDONJSA-N 0 3 251.355 0.874 1 0 CCAFHN CSCCC(NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000100387485 574417948 /nfs/dbraw/zinc/41/79/48/574417948.db2.gz MBRZCJOWNPCRFW-QMMMGPOBSA-N 0 3 277.390 0.597 1 0 endogenous,in-vitro CCAFHN C[C@@H]1C(=O)NCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F ZINC000014953074 170649630 /nfs/dbraw/zinc/64/96/30/170649630.db2.gz JQBDRMJOGLRKIM-LDYMZIIASA-N 0 3 297.305 0.529 1 0 CCAFHN CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000034266411 571750583 /nfs/dbraw/zinc/75/05/83/571750583.db2.gz UWBDLNOCIDGPQE-KXUCPTDWSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000040439626 571762029 /nfs/dbraw/zinc/76/20/29/571762029.db2.gz FMIIKPHLJKUXGE-UTLUCORTSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC[C@@H](C)[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000069485901 574415507 /nfs/dbraw/zinc/41/55/07/574415507.db2.gz UWBDLNOCIDGPQE-BBBLOLIVSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC[C@H](C)[C@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100387115 574417834 /nfs/dbraw/zinc/41/78/34/574417834.db2.gz SKTVTBHXPSNGAP-WPRPVWTQSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN COc1cc(=O)n2c3c(cccc13)O[C@H](C1=NCCN1)C2 ZINC000013518930 170557517 /nfs/dbraw/zinc/55/75/17/170557517.db2.gz IXCCOVHGLIXZOA-LBPRGKRZSA-N 0 3 285.303 0.773 1 0 CCAFHN CN(C)Cc1ccc2c(c1)NC(=O)N(C)S2(=O)=O ZINC000040466955 174275595 /nfs/dbraw/zinc/27/55/95/174275595.db2.gz PCCCXCALUKSCJB-UHFFFAOYSA-N 0 3 269.326 0.914 1 0 CCAFHN COc1ccc(-n2cc(N3CCNCC3)[nH]c2=O)cc1 ZINC000049937585 524401585 /nfs/dbraw/zinc/40/15/85/524401585.db2.gz VXVJOFPYPMNIHR-UHFFFAOYSA-N 0 3 274.324 0.939 1 0 CCAFHN CC[C@H](C)[C@@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000050027809 574415120 /nfs/dbraw/zinc/41/51/20/574415120.db2.gz UWBDLNOCIDGPQE-IVZWLZJFSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN Cc1nnc2c3ccccc3c(N3CCNCC3)nn12 ZINC000299826571 354055554 /nfs/dbraw/zinc/05/55/54/354055554.db2.gz MUPALMKMOSEBLN-UHFFFAOYSA-N 0 3 268.324 0.996 1 0 CCAFHN CC1(C)CC(=O)c2c(N)c(C(=O)C[C@H](N)CO)ccc2O1 ZINC000005138489 170069960 /nfs/dbraw/zinc/06/99/60/170069960.db2.gz COSICWYFCAPPJB-QMMMGPOBSA-N 0 3 292.335 0.905 1 0 endogenous,in-man CCAFHN CC[C@@H](C)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000006411782 170199655 /nfs/dbraw/zinc/19/96/55/170199655.db2.gz SNPFQPYAZIIERE-UYZPKGHCSA-N 0 3 270.329 0.417 1 0 CCAFHN CCC(CC)N[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000052986900 521597593 /nfs/dbraw/zinc/59/75/93/521597593.db2.gz DLUDMOWAEDKCDD-YNEHKIRRSA-N 0 3 283.372 0.380 1 0 CCAFHN CC(C)C[C@@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000050028023 574415246 /nfs/dbraw/zinc/41/52/46/574415246.db2.gz CERMZLZQCYKVKX-VHSXEESVSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC[C@@H](C)[C@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100387111 574417844 /nfs/dbraw/zinc/41/78/44/574417844.db2.gz SKTVTBHXPSNGAP-SCZZXKLOSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN O[C@H]1[C@@H](O)C[C@H]2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000006499925 170207599 /nfs/dbraw/zinc/20/75/99/170207599.db2.gz VJILFEGOWCJNIK-GIFBOUKESA-N 0 3 289.331 0.829 1 0 CCAFHN CCCCNC(=O)[C@@H]1CCCN1C(=O)C(C)(C)N ZINC000013675953 170576775 /nfs/dbraw/zinc/57/67/75/170576775.db2.gz XPMXVLRTYROPLL-JTQLQIEISA-N 0 3 255.362 0.631 1 0 in-vivo CCAFHN CC[C@H](C)[C@@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000050027392 574415014 /nfs/dbraw/zinc/41/50/14/574415014.db2.gz FMIIKPHLJKUXGE-IVZWLZJFSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN O[C@H]1[C@@H](O)CC[C@H]2N3CC[C@]21c1cc2c(cc1C3)OCO2 ZINC000006018155 560204443 /nfs/dbraw/zinc/20/44/43/560204443.db2.gz DLYIURZCCWSUKD-MWNCTCPHSA-N 0 3 289.331 0.757 1 0 biogenic,in-vitro CCAFHN CN(CCCc1cnn(C)c1)Cc1cc2n(n1)CCNC2 ZINC000072159165 176329506 /nfs/dbraw/zinc/32/95/06/176329506.db2.gz SGXTXJLEUKARNP-UHFFFAOYSA-N 0 3 288.399 0.784 1 0 CCAFHN C[C@@H](CO)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O ZINC000049112317 524791330 /nfs/dbraw/zinc/79/13/30/524791330.db2.gz WXAIGPYUQFJCQU-FPMFFAJLSA-N 0 3 288.347 0.484 1 0 CCAFHN CC[C@H](C)[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000050027382 574415020 /nfs/dbraw/zinc/41/50/20/574415020.db2.gz FMIIKPHLJKUXGE-AEJSXWLSSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN N[C@H](Cc1ccccc1)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000050028035 574415269 /nfs/dbraw/zinc/41/52/69/574415269.db2.gz IQQFLPMUYTZRFF-CHWSQXEVSA-N 0 3 293.367 0.255 1 0 endogenous,in-vitro CCAFHN CN1CCC[C@@H](c2nc3c(cncc3C(N)=O)[nH]2)C1 ZINC000095601459 185015383 /nfs/dbraw/zinc/01/53/83/185015383.db2.gz UUCFXIOLVPMJCD-MRVPVSSYSA-N 0 3 259.313 0.866 1 0 CCAFHN O=c1cccc2n1C[C@@H]1CCCN3C[C@@H](O)C[C@H]2[C@H]13 ZINC000014711720 560224701 /nfs/dbraw/zinc/22/47/01/560224701.db2.gz ZOODLPNNEYPMNC-OHTBPHCPSA-N 0 3 260.337 0.791 1 0 biogenic,in-vitro CCAFHN COC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)CN ZINC000040465180 174274342 /nfs/dbraw/zinc/27/43/42/174274342.db2.gz QEZLQZCMLILKQA-ABZNLYFFSA-N 0 3 262.309 0.402 1 0 CCAFHN CC[C@H](C)[C@H](N)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000050027984 574415225 /nfs/dbraw/zinc/41/52/25/574415225.db2.gz WNESRVPCLOVNDN-AEJSXWLSSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NN1CCCCC1 ZINC000028637626 171567670 /nfs/dbraw/zinc/56/76/70/171567670.db2.gz FRSGUPFQTQVAPA-STQMWFEESA-N 0 3 296.415 0.478 1 0 CCAFHN O=C1CCN(CCc2ccccc2)CCN1CCO ZINC000015937229 170683220 /nfs/dbraw/zinc/68/32/20/170683220.db2.gz VWWRDERSRBSEEN-UHFFFAOYSA-N 0 3 262.353 0.756 3 0 CCAFHN CC(C)C[C@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000069487349 574416056 /nfs/dbraw/zinc/41/60/56/574416056.db2.gz GVWQSFGZRURPMG-VIFPVBQESA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O ZINC000024805808 581101422 /nfs/dbraw/zinc/10/14/22/581101422.db2.gz NKARZGURZMIRMA-RBSFLKMASA-N 0 3 265.353 0.265 1 0 in-vivo CCAFHN O=c1nc(N2CCNCC2)oc2cc(Cl)oc(=O)c12 ZINC000001862908 134638135 /nfs/dbraw/zinc/63/81/35/134638135.db2.gz KGEBJQUIGXMOMM-UHFFFAOYSA-N 0 3 283.671 0.204 1 0 CCAFHN c1cnc(N2CCO[C@@H]3CN(CC4CC4)C[C@H]32)nc1 ZINC000299842884 333187708 /nfs/dbraw/zinc/18/77/08/333187708.db2.gz JSNCOUGOFJPMTA-CHWSQXEVSA-N 0 3 260.341 0.776 1 0 CCAFHN OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc2ccccc2c1 ZINC000040414250 174255235 /nfs/dbraw/zinc/25/52/35/174255235.db2.gz YHXRTQGKUIGOEA-OWCLPIDISA-N 0 3 273.332 0.738 1 0 CCAFHN CCCS(=O)(=O)NCCNC[C@@H](O)c1ccccc1 ZINC000040639788 174363588 /nfs/dbraw/zinc/36/35/88/174363588.db2.gz NULCSQMAHGHTEU-CYBMUJFWSA-N 0 3 286.397 0.639 1 0 CCAFHN CC(C)N[C@@H]1CO[C@H](CNC(=O)c2ccccc2)[C@H]1O ZINC000077264274 177246457 /nfs/dbraw/zinc/24/64/57/177246457.db2.gz FRSZKBVHGGAZOV-MCIONIFRSA-N 0 3 278.352 0.543 1 0 CCAFHN C/C=C(\C)C(=O)OC1C[C@@H]2[C@@H](O)[C@@H](O)[C@H](C1)N2C ZINC000000900482 560179605 /nfs/dbraw/zinc/17/96/05/560179605.db2.gz YZFJTFVPCWEPND-LTDHHRLMSA-N 0 3 255.314 0.063 1 0 biogenic,in-vitro CCAFHN CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000034266410 571750592 /nfs/dbraw/zinc/75/05/92/571750592.db2.gz UWBDLNOCIDGPQE-UTLUCORTSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN CSCC[C@@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100387626 574417993 /nfs/dbraw/zinc/41/79/93/574417993.db2.gz SBPHISIAQPPXFJ-MRVPVSSYSA-N 0 3 277.390 0.597 1 0 endogenous,in-vitro CCAFHN CC(C)C[C@@H](N)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000050028026 574415265 /nfs/dbraw/zinc/41/52/65/574415265.db2.gz CERMZLZQCYKVKX-NXEZZACHSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC(=O)N[C@H]1[C@H]([NH+]2CCCCCC2)C=C(C(=O)[O-])C[C@@H]1N ZINC000014944936 581098647 /nfs/dbraw/zinc/09/86/47/581098647.db2.gz ATFBWSUHEBLLLQ-BFHYXJOUSA-N 0 3 295.383 0.478 1 0 CCAFHN CC(C)C[C@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000050027940 574415167 /nfs/dbraw/zinc/41/51/67/574415167.db2.gz CERMZLZQCYKVKX-UWVGGRQHSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000050027774 571768965 /nfs/dbraw/zinc/76/89/65/571768965.db2.gz FADYJNXDPBKVCA-CHWSQXEVSA-N 0 3 293.367 0.255 1 0 endogenous,in-man CCAFHN CCN1CCC2(CC1)c1[nH]cnc1CCN2S(C)(=O)=O ZINC000091693969 180229066 /nfs/dbraw/zinc/22/90/66/180229066.db2.gz CHRPOBBYFSGOLW-UHFFFAOYSA-N 0 3 298.412 0.538 1 0 CCAFHN C[C@H](CO)N1C(=O)[C@H]2CN(Cc3ccccc3)C[C@H]2C1=O ZINC000049112318 524546907 /nfs/dbraw/zinc/54/69/07/524546907.db2.gz WXAIGPYUQFJCQU-BNOWGMLFSA-N 0 3 288.347 0.484 1 0 CCAFHN CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000034266412 571750906 /nfs/dbraw/zinc/75/09/06/571750906.db2.gz UWBDLNOCIDGPQE-LPEHRKFASA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN COCCN1C[C@H]2CN(Cc3cccc(C)n3)C[C@@H]2C1=O ZINC000299842708 333187676 /nfs/dbraw/zinc/18/76/76/333187676.db2.gz JBKQNPBHDOGPKF-HIFRSBDPSA-N 0 3 289.379 0.927 1 0 CCAFHN N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000050027019 571765640 /nfs/dbraw/zinc/76/56/40/571765640.db2.gz FADYJNXDPBKVCA-QWHCGFSZSA-N 0 3 293.367 0.255 1 0 endogenous,in-man CCAFHN CCC[C@H](CC)N[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@@H]1NC(C)=O ZINC000027108015 171507996 /nfs/dbraw/zinc/50/79/96/171507996.db2.gz DGJLREGINMZRNR-FQUUOJAGSA-N 0 3 297.399 0.770 1 0 CCAFHN COC(=O)/C=C/[C@@H](Cc1ccccc1)NC(=O)CN ZINC000040465179 174274587 /nfs/dbraw/zinc/27/45/87/174274587.db2.gz QEZLQZCMLILKQA-GUOLPTJISA-N 0 3 262.309 0.402 1 0 CCAFHN CC[C@H](C)C(NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069487435 574416072 /nfs/dbraw/zinc/41/60/72/574416072.db2.gz BZDVRJGFRJCGLG-DTWKUNHWSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN C[C@H]1C[C@H](O)[C@@]23CCCN4CCC[C@@]42C(=O)C[C@H]3[C@H]1O ZINC000070454093 560048784 /nfs/dbraw/zinc/04/87/84/560048784.db2.gz XPIVPCYGYLMOCY-DNHGYJIUSA-N 0 3 279.380 0.952 1 0 biogenic,in-vitro CCAFHN CC(C)C(=O)NCCNC[C@H](O)COc1ccc(O)cc1 ZINC000026942516 171503562 /nfs/dbraw/zinc/50/35/62/171503562.db2.gz GQFLZIFVSDQCIK-ZDUSSCGKSA-N 0 3 296.367 0.494 1 0 CCAFHN CC[C@@H](C)[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069485940 574415533 /nfs/dbraw/zinc/41/55/33/574415533.db2.gz FMIIKPHLJKUXGE-BBBLOLIVSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN CC(C)CC(NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069487444 574416110 /nfs/dbraw/zinc/41/61/10/574416110.db2.gz UBGWTRVNIYQLBE-SECBINFHSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN CSCC[C@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100387628 574418027 /nfs/dbraw/zinc/41/80/27/574418027.db2.gz SBPHISIAQPPXFJ-QMMMGPOBSA-N 0 3 277.390 0.597 1 0 endogenous,in-vitro CCAFHN C=Cc1c(C)nn(CCCN2CCN(C)CC2)c(=O)c1N ZINC000045314666 175357573 /nfs/dbraw/zinc/35/75/73/175357573.db2.gz ZMGZNCAHEUSDKF-UHFFFAOYSA-N 0 3 291.399 0.414 1 0 CCAFHN N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000050027927 574415186 /nfs/dbraw/zinc/41/51/86/574415186.db2.gz IQQFLPMUYTZRFF-STQMWFEESA-N 0 3 293.367 0.255 1 0 endogenous,in-vitro CCAFHN C[C@H]1C[C@H](O)[C@]23CCCN4CCC[C@]42C(=O)C[C@@H]3[C@H]1O ZINC000095918626 560055022 /nfs/dbraw/zinc/05/50/22/560055022.db2.gz XPIVPCYGYLMOCY-MRISCKSKSA-N 0 3 279.380 0.952 1 0 biogenic,in-vitro CCAFHN N[C@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000050028034 574415260 /nfs/dbraw/zinc/41/52/60/574415260.db2.gz IQQFLPMUYTZRFF-QWHCGFSZSA-N 0 3 293.367 0.255 1 0 endogenous,in-vitro CCAFHN CSCCC(NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000100387480 574417973 /nfs/dbraw/zinc/41/79/73/574417973.db2.gz MBRZCJOWNPCRFW-MRVPVSSYSA-N 0 3 277.390 0.597 1 0 endogenous,in-vitro CCAFHN CN1CCN(C)[C@@H](c2nc3cccc(C(N)=O)c3[nH]2)C1 ZINC000052778010 523887091 /nfs/dbraw/zinc/88/70/91/523887091.db2.gz JTXIYMSDKKWBBD-LLVKDONJSA-N 0 3 273.340 0.580 1 0 CCAFHN CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1N ZINC000017301878 286118592 /nfs/dbraw/zinc/11/85/92/286118592.db2.gz GQJOKDVZCWTBHR-VZKILSJISA-N 0 3 281.308 0.160 1 0 CCAFHN N=C(CF)NCCC[C@@H](NC(=O)c1ccccc1)C(N)=O ZINC000095558646 185009435 /nfs/dbraw/zinc/00/94/35/185009435.db2.gz OLFDULIIJWCYCK-LLVKDONJSA-N 0 3 294.330 0.587 1 0 CCAFHN CCCn1c2[nH]c([C@@H](C)N)nc2c(=O)n(CCC)c1=O ZINC000013861079 170605155 /nfs/dbraw/zinc/60/51/55/170605155.db2.gz BNEBFYBXUAPCQU-MRVPVSSYSA-N 0 3 279.344 0.726 1 0 CCAFHN CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N)O1 ZINC000256001343 281416434 /nfs/dbraw/zinc/41/64/34/281416434.db2.gz SHQAHGPRANRAGI-SOYHJAILSA-N 0 3 259.302 0.342 1 0 CCAFHN CC[C@@H](C)C(NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069487438 574416054 /nfs/dbraw/zinc/41/60/54/574416054.db2.gz BZDVRJGFRJCGLG-BDAKNGLRSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN CC(C)[NH2+]C[C@H](O)c1ccc([N-]S(C)(=O)=O)c(O)c1 ZINC000005420128 170097277 /nfs/dbraw/zinc/09/72/77/170097277.db2.gz WBYKOYHCMBYVTF-LBPRGKRZSA-N 0 3 288.369 0.795 1 0 CCAFHN CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000050027981 574415211 /nfs/dbraw/zinc/41/52/11/574415211.db2.gz WNESRVPCLOVNDN-GUBZILKMSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC[C@@H](C)C(NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069487432 574416068 /nfs/dbraw/zinc/41/60/68/574416068.db2.gz BZDVRJGFRJCGLG-RKDXNWHRSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN CC[C@@H](C)[C@@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069485936 574415536 /nfs/dbraw/zinc/41/55/36/574415536.db2.gz FMIIKPHLJKUXGE-OPRDCNLKSA-N 0 3 259.350 0.058 1 0 endogenous,in-man CCAFHN O=C(O[C@@H]1CCN2CC[C@H](O)[C@@H]12)c1ccccc1O ZINC000069482421 560078323 /nfs/dbraw/zinc/07/83/23/560078323.db2.gz ZOKDGCWOVDTLDO-XQQFMLRXSA-N 0 3 263.293 0.757 1 0 biogenic,in-vitro CCAFHN CC(C)[C@@](O)(C(=O)OCC1=CCN2CCC[C@H]12)[C@H](C)O ZINC000004916177 170040770 /nfs/dbraw/zinc/04/07/70/170040770.db2.gz DRVWTOSBCBKXOR-LNSITVRQSA-N 0 3 283.368 0.702 1 0 CCAFHN CC(C)C[C@H](N)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000050027943 574415227 /nfs/dbraw/zinc/41/52/27/574415227.db2.gz CERMZLZQCYKVKX-ZJUUUORDSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC/C=C\CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000095555011 185008203 /nfs/dbraw/zinc/00/82/03/185008203.db2.gz MURIYQFNLBIMRU-OPCZEIQHSA-N 0 3 287.400 0.272 1 0 CCAFHN CC[C@H](C)C(NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069487440 574416058 /nfs/dbraw/zinc/41/60/58/574416058.db2.gz BZDVRJGFRJCGLG-IUCAKERBSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN O=c1cccc2n1C[C@@H]1CCCN3C[C@@H](O)C[C@H]2[C@@H]13 ZINC000085508794 560074165 /nfs/dbraw/zinc/07/41/65/560074165.db2.gz ZOODLPNNEYPMNC-UUIJZJDISA-N 0 3 260.337 0.791 1 0 biogenic,in-vitro CCAFHN CC[C@@H](C)[C@@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000069485896 574415511 /nfs/dbraw/zinc/41/55/11/574415511.db2.gz UWBDLNOCIDGPQE-OPRDCNLKSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000069485942 571773665 /nfs/dbraw/zinc/77/36/65/571773665.db2.gz FMIIKPHLJKUXGE-KXUCPTDWSA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CN1CCCN(c2nc(-c3ccnc(N)c3)cnc2N)CC1 ZINC000045336738 175360663 /nfs/dbraw/zinc/36/06/63/175360663.db2.gz PAGXROYDZQJRNY-UHFFFAOYSA-N 0 3 299.382 0.845 1 0 CCAFHN CN(C)CCN1C[C@@H]2CN(C(=O)C3CC=CC3)C[C@@H]2C1=O ZINC000096080630 185090762 /nfs/dbraw/zinc/09/07/62/185090762.db2.gz AQLUCZISWQIFFC-KGLIPLIRSA-N 0 3 291.395 0.431 1 0 CCAFHN C[C@@]1(O)C[C@H](O)[C@@]23CCCN4CCC[C@@]42C(=O)C[C@H]3[C@H]1O ZINC000070454155 560048670 /nfs/dbraw/zinc/04/86/70/560048670.db2.gz YCOAYVRPLHVBDP-WWGIYVHQSA-N 0 3 295.379 0.067 1 0 biogenic,in-vitro CCAFHN CCN1CCO[C@H]2CN(C(=O)c3cocn3)C[C@@H]2C1 ZINC000299842516 333187768 /nfs/dbraw/zinc/18/77/68/333187768.db2.gz HODUOASSCACNCB-JQWIXIFHSA-N 0 3 265.313 0.467 1 0 CCAFHN N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000050027928 574415192 /nfs/dbraw/zinc/41/51/92/574415192.db2.gz IQQFLPMUYTZRFF-OLZOCXBDSA-N 0 3 293.367 0.255 1 0 endogenous,in-vitro CCAFHN CC[C@H](C)[C@@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000050028038 574415271 /nfs/dbraw/zinc/41/52/71/574415271.db2.gz WNESRVPCLOVNDN-LPEHRKFASA-N 0 3 259.350 0.058 1 0 endogenous,in-vitro CCAFHN CC[C@H](C)[C@@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000100387108 574417820 /nfs/dbraw/zinc/41/78/20/574417820.db2.gz SKTVTBHXPSNGAP-WCBMZHEXSA-N 0 3 259.350 0.890 1 0 endogenous,in-vitro CCAFHN O=S1(=O)CCSC[C@@H](CN2CCCC2)N1 ZINC000072135094 176322146 /nfs/dbraw/zinc/32/21/46/176322146.db2.gz SEJWMTUKPFDNLZ-SECBINFHSA-N 0 3 250.389 0.117 3 0 CCAFHN Nc1ncccc1C(=O)c1cccc(N2CCNCC2)n1 ZINC000084758117 135034908 /nfs/dbraw/zinc/03/49/08/135034908.db2.gz GLHNMQILKIFCNS-UHFFFAOYSA-N 0 3 283.335 0.699 1 0 CCAFHN