smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO ZINC000095571012 185380583 /nfs/dbraw/zinc/38/05/83/185380583.db2.gz UZCFPAZMYSFTCU-HUBLWGQQSA-N 1 0 303.366 0.597 1 0 DCAFRO COCCOc1ccc(C[C@H]2CNC(=[NH2+])N=C2N)cc1OC ZINC000013757883 181890984 /nfs/dbraw/zinc/89/09/84/181890984.db2.gz DWSNVSKRUMWIJX-NSHDSACASA-N 1 0 306.366 0.984 1 0 DCAFRO CC(=O)NC[C@H](C)[NH2+]C[C@@H](O)COC(=O)c1ccccc1F ZINC000025969263 182426032 /nfs/dbraw/zinc/42/60/32/182426032.db2.gz RTZXTYDLXKNRLU-CMPLNLGQSA-N 1 0 312.341 0.458 1 0 DCAFRO O=C(c1ccnc(-n2cnnc2)c1)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000067805356 663227164 /nfs/dbraw/zinc/22/71/64/663227164.db2.gz DUPTYTNTTAWEBI-MRXNPFEDSA-N 1 0 312.377 0.878 1 0 DCAFRO CC(C)(C)[NH2+]C[C@@H](O)COc1ccc2c(c1)C[C@@H](O)[C@@H](O)C2 ZINC000169319452 197740987 /nfs/dbraw/zinc/74/09/87/197740987.db2.gz VVBMERYDWHEPNU-VNQPRFMTSA-N 1 0 309.406 0.635 1 0 DCAFRO O=C1CS[C@@H](c2ccc(O)cc2)N1CCN1CC[NH2+]CC1 ZINC000103197071 185438003 /nfs/dbraw/zinc/43/80/03/185438003.db2.gz NCUXFFUTNBASCI-HNNXBMFYSA-N 1 0 307.419 0.871 1 0 DCAFRO CC[NH+](CC)Cc1cc(CC(C(N)=O)C(N)=O)ccc1OC ZINC000004337897 181099848 /nfs/dbraw/zinc/09/98/48/181099848.db2.gz UQXNNIHCBYRQIZ-UHFFFAOYSA-N 1 0 307.394 0.666 3 0 DCAFRO NC(=[NH2+])NCCCNS(=O)(=O)c1cccc2cnccc21 ZINC000027521443 182474376 /nfs/dbraw/zinc/47/43/76/182474376.db2.gz AIWJBTRBSHBRHC-UHFFFAOYSA-N 1 0 307.379 0.386 1 0 DCAFRO COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C1CCCCC1 ZINC000040951958 183150905 /nfs/dbraw/zinc/15/09/05/183150905.db2.gz GQLLWGBKHIKKDT-UONOGXRCSA-N 1 0 311.426 0.648 1 0 DCAFRO CC(=O)N[C@H]1[C@H]([NH+]2CCCCCCC2)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944938 581098621 /nfs/dbraw/zinc/09/86/21/581098621.db2.gz HEXKMBDBYKKIII-RRFJBIMHSA-N 1 0 309.410 0.868 1 0 DCAFRO Cc1cccc2c(=O)n(CC(=O)C[C@H]3[NH2+]CCC[C@@H]3O)cnc12 ZINC000028572322 182530067 /nfs/dbraw/zinc/53/00/67/182530067.db2.gz SEAOVTQFJLDWPM-CABCVRRESA-N 1 0 315.373 0.777 1 0 DCAFRO CO[C@H]1[C@H](O)C2=CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000038820215 183010208 /nfs/dbraw/zinc/01/02/08/183010208.db2.gz ZQLQBAUVRGDBJL-BIVLZKPYSA-N 1 0 317.341 0.374 1 0 DCAFRO CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2 ZINC000004626666 181130579 /nfs/dbraw/zinc/13/05/79/181130579.db2.gz VWPOSFSPZNDTMJ-VHDGCEQUSA-N 1 0 309.406 0.635 1 0 in-vitro DCAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)C=C[C@H](O)[C@@H]3O5 ZINC000005599928 181262213 /nfs/dbraw/zinc/26/22/13/181262213.db2.gz WYMBHLXUDPDGQJ-BRJGLHKUSA-N 1 0 301.342 0.313 1 0 DCAFRO [NH2+]=C1N[C@H]2c3c(Br)c[nH]c3C(=O)N3CCC[C@@]23N1 ZINC000013450503 181851530 /nfs/dbraw/zinc/85/15/30/181851530.db2.gz YVIYYIINOVTGCN-KWQFWETISA-N 1 0 310.155 0.682 1 0 DCAFRO CN(C)C(=O)Cc1ccc(N2C(=N)NC(=[NH2+])NC2(C)C)cc1 ZINC000016954548 182066089 /nfs/dbraw/zinc/06/60/89/182066089.db2.gz RXUALEBZXFZLOR-UHFFFAOYSA-N 1 0 302.382 0.503 1 0 DCAFRO CCCC[N@@H+]1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1ccc(OC)c(O)c1 ZINC000040874462 183145446 /nfs/dbraw/zinc/14/54/46/183145446.db2.gz KJGUDJXMEMZRIH-RAEVTNRLSA-N 1 0 311.378 0.640 1 0 DCAFRO O=C(C[C@H]1[NH2+]CC[C@@H]1O)Cn1cnc2ccc(F)cc2c1=O ZINC000043017596 183328734 /nfs/dbraw/zinc/32/87/34/183328734.db2.gz QKRBMXMSMVEJKJ-KGLIPLIRSA-N 1 0 305.309 0.218 1 0 DCAFRO COc1ccc(C2=C(N3CC[NH2+]CC3)COC2=O)cc1OC ZINC000066075938 184387068 /nfs/dbraw/zinc/38/70/68/184387068.db2.gz HVZMOAJVSBEZCA-UHFFFAOYSA-N 1 0 304.346 0.877 1 0 DCAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@H]3O5 ZINC000000001880 180667680 /nfs/dbraw/zinc/66/76/80/180667680.db2.gz UQCNKQCJZOAFTQ-VZEFYGNVSA-N 1 0 301.342 0.745 1 0 DCAFRO CC(C)c1nnc(N2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)s1 ZINC000091738270 193100743 /nfs/dbraw/zinc/10/07/43/193100743.db2.gz WCIQOVSDGMSJNL-VXGBXAGGSA-N 1 0 314.455 0.630 1 0 DCAFRO C[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@@]2(O)CCC(=O)[C@H]3O5 ZINC000003831256 290252788 /nfs/dbraw/zinc/25/27/88/290252788.db2.gz UQCNKQCJZOAFTQ-DXEWXGHRSA-N 1 0 301.342 0.745 1 0 DCAFRO Cc1n(C)cc[n+]1C[C@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000027750035 182489813 /nfs/dbraw/zinc/48/98/13/182489813.db2.gz VQASTQJMYPDYLJ-AWEZNQCLSA-N 1 0 310.399 0.726 1 0 DCAFRO CCNC(=O)[C@@H]([NH3+])Cc1ccc(OC(C)=O)c(OC(C)=O)c1 ZINC000064564710 184300277 /nfs/dbraw/zinc/30/02/77/184300277.db2.gz LQDBXJLUVNHORF-LBPRGKRZSA-N 1 0 308.334 0.543 1 0 DCAFRO C[N@H+](CCO)CCN1C(=O)C[C@]2(CCCc3ccccc32)C1=O ZINC000003613198 181041082 /nfs/dbraw/zinc/04/10/82/181041082.db2.gz QOTRTIUPJIWTQI-SFHVURJKSA-N 1 0 316.401 0.944 1 0 DCAFRO C[N@H+](CCO)CCN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O ZINC000003613202 181040650 /nfs/dbraw/zinc/04/06/50/181040650.db2.gz QOTRTIUPJIWTQI-GOSISDBHSA-N 1 0 316.401 0.944 1 0 DCAFRO CC(C)[C@@H]1C(=O)O[C@H]2[C@H](C)C[NH2+][C@H]2C(=O)NCCCCN1C ZINC000195346383 201382011 /nfs/dbraw/zinc/38/20/11/201382011.db2.gz WAPNTUKKBCHLJJ-SYQHCUMBSA-N 1 0 311.426 0.373 1 0 DCAFRO C[N@@H+]1[C@@H]2C[C@@H](O)[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 ZINC000003871565 181051031 /nfs/dbraw/zinc/05/10/31/181051031.db2.gz WTQYWNWRJNXDEG-RFBLXINOSA-N 1 0 305.374 0.902 1 0 biogenic,in-vitro DCAFRO Cc1cnn(CCCn2ncc(N3CC[C@H](C[NH3+])C3)cc2=O)c1 ZINC000072158657 191060890 /nfs/dbraw/zinc/06/08/90/191060890.db2.gz QNYONDUGHOZTTF-CQSZACIVSA-N 1 0 316.409 0.624 1 0 DCAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@@H]3O5 ZINC000003875482 181051435 /nfs/dbraw/zinc/05/14/35/181051435.db2.gz UQCNKQCJZOAFTQ-ZCPGHIKRSA-N 1 0 301.342 0.745 1 0 DCAFRO Cn1cc(C[N@@H+]2CCC[C@H](Cn3cc(CCCO)nn3)C2)cn1 ZINC000019812336 182152955 /nfs/dbraw/zinc/15/29/55/182152955.db2.gz NLHDBPXRGJVWKT-AWEZNQCLSA-N 1 0 318.425 0.849 1 0 DCAFRO CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@@H](O)[C@H](O)C2 ZINC000003831167 181047585 /nfs/dbraw/zinc/04/75/85/181047585.db2.gz VWPOSFSPZNDTMJ-BPLDGKMQSA-N 1 0 309.406 0.635 1 0 DCAFRO O=C([O-])[C@@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)[NH2+]C1CCC1 ZINC000066102403 184389539 /nfs/dbraw/zinc/38/95/39/184389539.db2.gz IEFZXJQFVAHFBY-UONOGXRCSA-N 1 0 303.362 0.370 1 0 DCAFRO CC(=O)N[C@H]1[C@H]([N@@H+]2[C@H]3CC[C@@H]2CCC3)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000014944956 581098627 /nfs/dbraw/zinc/09/86/27/581098627.db2.gz CBIVFZXLBGGJIX-XPABHHOTSA-N 1 0 307.394 0.619 1 0 DCAFRO CO[C@@H]1C=C[C@@]23C(=O)C=[N+]([C@H]2C1)[C@@H](O)c1cc2c(cc13)OCO2 ZINC000084739280 192464721 /nfs/dbraw/zinc/46/47/21/192464721.db2.gz LSAJGDLRWGSUMV-MYJYUXGZSA-N 1 0 314.317 0.667 1 0 DCAFRO CCSC[C@H]1[NH2+][C@@H](c2c[nH]c3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000003960047 181059388 /nfs/dbraw/zinc/05/93/88/181059388.db2.gz VWBWUCDQZUSUQC-KOMHVXODSA-N 1 0 309.395 0.028 1 0 DCAFRO COc1cccc2c(=O)n(CC(=O)C[C@H]3[NH2+]CC[C@@H]3O)cnc12 ZINC000043121998 183339293 /nfs/dbraw/zinc/33/92/93/183339293.db2.gz IQFOQALABJBPRX-OLZOCXBDSA-N 1 0 317.345 0.087 1 0 DCAFRO CC(C)C[C@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000095911850 560057813 /nfs/dbraw/zinc/05/78/13/560057813.db2.gz GUUJALLPQBZBHH-YYWXWVFPSA-N 1 0 313.394 0.063 1 0 biogenic,in-vitro DCAFRO CC(=O)O[C@@H]1C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN2C(=O)[C@H]1O)[C@@H]34 ZINC000169344564 197744776 /nfs/dbraw/zinc/74/47/76/197744776.db2.gz RWHNFNHPUXWHRP-OLZWRCARSA-N 1 0 322.405 0.384 1 0 DCAFRO Ic1nnn([C@@H]2C[NH+]3CCC2CC3)n1 ZINC000003779699 181045467 /nfs/dbraw/zinc/04/54/67/181045467.db2.gz KYFUTYWOYMZYPY-SSDOTTSWSA-N 1 0 305.123 0.544 1 0 DCAFRO O=S1(=O)C[C@@H]([NH+]2CCCC2)[C@H](COCc2ccccc2)N1 ZINC000072121499 191040356 /nfs/dbraw/zinc/04/03/56/191040356.db2.gz HJNQCHNLAJBOKZ-LSDHHAIUSA-N 1 0 310.419 0.969 3 0 DCAFRO COCCc1c(OC)cc(C[C@H]2CNC(=[NH2+])N=C2N)cc1OC ZINC000013757652 181890650 /nfs/dbraw/zinc/89/06/50/181890650.db2.gz ZUPNRVCYBHVECG-NSHDSACASA-N 1 0 320.393 0.737 1 0 DCAFRO O=C(C[C@H]1[NH2+]CC[C@@H]1O)Cn1cnc2cccc(F)c2c1=O ZINC000043060173 183333007 /nfs/dbraw/zinc/33/30/07/183333007.db2.gz LWCUYXHNXBAFIW-OLZOCXBDSA-N 1 0 305.309 0.218 1 0 DCAFRO COCC[N@@H+]1CC[C@H](CN2CCCN(c3ncccn3)CC2)C1 ZINC000019790644 274033098 /nfs/dbraw/zinc/03/30/98/274033098.db2.gz KSQAGTPXDRIVRT-MRXNPFEDSA-N 1 0 319.453 0.957 1 0 DCAFRO Cc1cnn(CCCn2ncc(N3CC[C@@H](C[NH3+])C3)cc2=O)c1 ZINC000072158658 191060975 /nfs/dbraw/zinc/06/09/75/191060975.db2.gz QNYONDUGHOZTTF-AWEZNQCLSA-N 1 0 316.409 0.624 1 0 DCAFRO CC(=O)NC[C@@H](C)[NH2+]C[C@@H](O)COC(=O)c1ccccc1F ZINC000025969271 182426468 /nfs/dbraw/zinc/42/64/68/182426468.db2.gz RTZXTYDLXKNRLU-ZYHUDNBSSA-N 1 0 312.341 0.458 1 0 DCAFRO Cc1c[nH]c2ncnc(N3CC[C@]([NH3+])(CNC(=O)C(C)C)C3)c12 ZINC000053298435 183898154 /nfs/dbraw/zinc/89/81/54/183898154.db2.gz XWOXIQHSCKISQW-INIZCTEOSA-N 1 0 316.409 0.946 1 0 DCAFRO [NH3+][C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1N1CCCC1=O ZINC000066079303 184387509 /nfs/dbraw/zinc/38/75/09/184387509.db2.gz LHPVKAQXRWDGKP-RYUDHWBXSA-N 1 0 302.382 0.189 1 0 DCAFRO CCOC(=O)C[C@]1([NH3+])C[C@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1 ZINC000073351334 191308969 /nfs/dbraw/zinc/30/89/69/191308969.db2.gz FMKAEKHRUPXDIR-NKFCBESUSA-N 1 0 318.329 0.434 1 0 DCAFRO C[NH+](C)CCNC(=O)Cn1ncc2c1c1ccccc1oc2=O ZINC000006770962 181386300 /nfs/dbraw/zinc/38/63/00/181386300.db2.gz AIDZRBPWBJFEDR-UHFFFAOYSA-N 1 0 314.345 0.821 1 0 DCAFRO CCCc1nnc(N2CCC([NH+]3CCN(CCO)CC3)CC2)o1 ZINC000095366584 193433886 /nfs/dbraw/zinc/43/38/86/193433886.db2.gz RHPVKDDSPVVYKA-UHFFFAOYSA-N 1 0 323.441 0.601 1 0 DCAFRO C[C@H]1CN(C=O)C[C@H](C)N1CC[NH+]1[C@@H](C)CN(C=O)C[C@@H]1C ZINC000023480270 182362208 /nfs/dbraw/zinc/36/22/08/182362208.db2.gz FVBASKGPRGZFKZ-VGWMRTNUSA-N 1 0 310.442 0.088 1 0 DCAFRO C[NH+](C)CCN1C[C@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1=O ZINC000299842597 257103542 /nfs/dbraw/zinc/10/35/42/257103542.db2.gz URDVRDCUPHQOEJ-STQMWFEESA-N 1 0 307.419 0.840 1 0 DCAFRO CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NC(N)=[NH2+])n1 ZINC000095587012 185381438 /nfs/dbraw/zinc/38/14/38/185381438.db2.gz LSLSNRQKKSMLCT-MRVPVSSYSA-N 1 0 306.374 0.895 1 0 DCAFRO C[N@@H+]1CCC2=C[C@H](O)[C@H]3NC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096908968 185390925 /nfs/dbraw/zinc/39/09/25/185390925.db2.gz DODKLCRQANWRGB-AEAUEXCSSA-N 1 0 314.341 0.616 1 0 DCAFRO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31[C@H](O)C[N@@H+](C)C2 ZINC000004102382 181073549 /nfs/dbraw/zinc/07/35/49/181073549.db2.gz YLFKDWVECRVHGB-SYEQVDHESA-N 1 0 303.358 0.821 1 0 DCAFRO O=c1[nH]c2c3ccccc3[nH]c2c(=O)n1CCN1CC[NH2+]CC1 ZINC000022940119 182343645 /nfs/dbraw/zinc/34/36/45/182343645.db2.gz VOIMSYYRDZIFTE-UHFFFAOYSA-N 1 0 313.361 0.489 1 0 DCAFRO [NH3+]CCCCC(NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488326 574416321 /nfs/dbraw/zinc/41/63/21/574416321.db2.gz JDUZNGBLRPFCNZ-GFCCVEGCSA-N 1 0 309.366 0.792 1 0 endogenous,in-vitro DCAFRO O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCC[NH2+]CC1 ZINC000045393635 581100807 /nfs/dbraw/zinc/10/08/07/581100807.db2.gz VZKUYTWRUBYVAM-GFCCVEGCSA-N 1 0 307.375 0.219 1 0 DCAFRO COc1cccc(CN2CCN(C)C[C@@H]2C2=[NH+]CCN2)c1OC ZINC000145543036 186037072 /nfs/dbraw/zinc/03/70/72/186037072.db2.gz FCJIEVDSCWLCFJ-CQSZACIVSA-N 1 0 318.421 0.822 1 0 DCAFRO CNC(=O)COc1ccccc1OC[C@@H](O)[C@H](C)[NH2+]C(C)C ZINC000028768928 182538675 /nfs/dbraw/zinc/53/86/75/182538675.db2.gz MBGUZDMWWBKRGE-QWHCGFSZSA-N 1 0 310.394 0.938 1 0 DCAFRO CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CS(C)(=O)=O)n1 ZINC000039220460 183015658 /nfs/dbraw/zinc/01/56/58/183015658.db2.gz POCBNURSICXWCO-GFCCVEGCSA-N 1 0 302.396 0.753 1 0 DCAFRO CC1(C)COC(CC[NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])OC1 ZINC000040380504 183058299 /nfs/dbraw/zinc/05/82/99/183058299.db2.gz NWPNPLVOROBWQA-JTQLQIEISA-N 1 0 316.402 0.082 1 0 DCAFRO [NH3+]CCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O ZINC000042966459 183324195 /nfs/dbraw/zinc/32/41/95/183324195.db2.gz ANMOISTUJRUOLY-UHFFFAOYSA-N 1 0 314.345 0.176 1 0 DCAFRO CC[NH+](CC)C[C@H](O)CN1C(=O)C2=C(SCCS2)C1=O ZINC000103279269 185443581 /nfs/dbraw/zinc/44/35/81/185443581.db2.gz HHUAJPHFSQQJLC-VIFPVBQESA-N 1 0 316.448 0.750 1 0 DCAFRO CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CS(C)(=O)=O)n1 ZINC000039220459 183015416 /nfs/dbraw/zinc/01/54/16/183015416.db2.gz POCBNURSICXWCO-LBPRGKRZSA-N 1 0 302.396 0.753 1 0 DCAFRO COc1ccc2c(c1)ncn(CC(=O)C[C@H]1[NH2+]CC[C@@H]1O)c2=O ZINC000042923202 183319416 /nfs/dbraw/zinc/31/94/16/183319416.db2.gz HBSAEHHTNZHLQE-CABCVRRESA-N 1 0 317.345 0.087 1 0 DCAFRO NC(=O)Nc1sc(-c2ccccc2OCC[NH3+])nc1C(N)=O ZINC000096932953 185392459 /nfs/dbraw/zinc/39/24/59/185392459.db2.gz LPHCSQCGUFGNRK-UHFFFAOYSA-N 1 0 321.362 0.737 1 0 DCAFRO O=c1c2ccccc2ncn1C[C@@H](O)C[C@H]1[NH2+]CCC[C@@H]1O ZINC000003842762 181047592 /nfs/dbraw/zinc/04/75/92/181047592.db2.gz QGNITGLZWOVTKR-GLQYFDAESA-N 1 0 303.362 0.260 1 0 DCAFRO [NH3+]C[C@H]1CN(c2c3c[nH]nc3ncc2Br)CCO1 ZINC000039001861 183013678 /nfs/dbraw/zinc/01/36/78/183013678.db2.gz BJUBFXSKTBULRW-ZETCQYMHSA-N 1 0 312.171 0.884 1 0 in-vivo DCAFRO CN1CCN(Cc2ccc3[nH]cc(CC[NH3+])c3c2)S1(=O)=O ZINC000000016311 180669755 /nfs/dbraw/zinc/66/97/55/180669755.db2.gz FLHNKTVKQJBVRT-UHFFFAOYSA-N 1 0 308.407 0.661 1 0 DCAFRO Cn1cc(C[N@@H+]2CCC[C@@H](Cn3cc(CCCO)nn3)C2)cn1 ZINC000019812333 182152768 /nfs/dbraw/zinc/15/27/68/182152768.db2.gz NLHDBPXRGJVWKT-CQSZACIVSA-N 1 0 318.425 0.849 1 0 DCAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000040414377 183063481 /nfs/dbraw/zinc/06/34/81/183063481.db2.gz RBNBYHKGECMBTB-KBPBESRZSA-N 1 0 305.378 0.481 1 0 DCAFRO COCCNc1nc2nonc2nc1N1CC[C@@H]([NH+](C)C)C1 ZINC000012438459 190637347 /nfs/dbraw/zinc/63/73/47/190637347.db2.gz URJHENWRLNYCHY-SECBINFHSA-N 1 0 307.358 0.211 3 0 DCAFRO O=S1(=O)C[C@H]([NH+]2CCCC2)[C@H](COCc2ccccc2)N1 ZINC000072121501 191040600 /nfs/dbraw/zinc/04/06/00/191040600.db2.gz HJNQCHNLAJBOKZ-GJZGRUSLSA-N 1 0 310.419 0.969 1 0 DCAFRO C[C@@H]1CN(CC[N@@H+]2C[C@@H](C)N(C=O)C[C@@H]2C)[C@H](C)CN1C=O ZINC000023480250 182362344 /nfs/dbraw/zinc/36/23/44/182362344.db2.gz GCZCLZLARXQADG-QKPAOTATSA-N 1 0 310.442 0.088 1 0 DCAFRO NS(=O)(=O)c1nc2ccc(OC(=O)CCC[NH3+])cc2s1 ZINC000038983257 183013227 /nfs/dbraw/zinc/01/32/27/183013227.db2.gz YWJXANSNWDZHJL-UHFFFAOYSA-N 1 0 315.376 0.588 1 0 DCAFRO Cc1nn(C)c2ncnc(NC[C@H](O)C[NH+]3CCCCC3)c12 ZINC000072419281 279210321 /nfs/dbraw/zinc/21/03/21/279210321.db2.gz HEMLIRKIPUUUJX-LBPRGKRZSA-N 1 0 304.398 0.930 1 0 DCAFRO CC(C)=CCn1c(OC[C@H](C)[NH3+])nc2c1c(=O)n(C)c(=O)n2C ZINC000096916224 185391563 /nfs/dbraw/zinc/39/15/63/185391563.db2.gz OCSVCWQBEONOBR-JTQLQIEISA-N 1 0 321.381 0.126 1 0 DCAFRO CC(=O)Oc1ccc(C[C@H]([NH3+])C(=O)N(C)C)cc1OC(C)=O ZINC000064553591 184299825 /nfs/dbraw/zinc/29/98/25/184299825.db2.gz CETJGQAAGLUEKW-LBPRGKRZSA-N 1 0 308.334 0.495 1 0 DCAFRO Cc1nn(C)c2ncnc(NC[C@@H](O)C[NH+]3CCCCC3)c12 ZINC000072419282 282291178 /nfs/dbraw/zinc/29/11/78/282291178.db2.gz HEMLIRKIPUUUJX-GFCCVEGCSA-N 1 0 304.398 0.930 1 0 DCAFRO Cn1c2cc(-c3cccc(C(=O)NCC[NH3+])c3)cnc2[nH]c1=O ZINC000073276768 191300295 /nfs/dbraw/zinc/30/02/95/191300295.db2.gz WHJPGIJCMYEXFB-UHFFFAOYSA-N 1 0 311.345 0.617 1 0 DCAFRO [NH3+][C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1N1CCCCC1=O ZINC000066079304 184387405 /nfs/dbraw/zinc/38/74/05/184387405.db2.gz FWCJGYLNPZAQHS-STQMWFEESA-N 1 0 316.409 0.579 1 0 DCAFRO CC(C)n1cnc2c1nc(N1CCC[C@@H]1CO)nc2NC(N)=[NH2+] ZINC000095588273 185382177 /nfs/dbraw/zinc/38/21/77/185382177.db2.gz UVVVCERSUBEYNO-SECBINFHSA-N 1 0 318.385 0.674 1 0 DCAFRO [NH3+]CC(=O)N1CCn2c(nnc2-c2ccc(OC(F)F)cc2)C1 ZINC000103302979 185445814 /nfs/dbraw/zinc/44/58/14/185445814.db2.gz OUDHTFLYUDWELS-UHFFFAOYSA-N 1 0 323.303 0.847 1 0 DCAFRO C[S@](=O)c1nc2c(c(N)n1)[N+](=O)C(c1ccccc1)C2=O ZINC000045339823 183499044 /nfs/dbraw/zinc/49/90/44/183499044.db2.gz CLMBCPXSWQTUBR-OAQYLSRUSA-N 1 0 302.315 0.624 1 0 DCAFRO O=C(NC1CC1)[C@@H]1CN(Cc2ccc3c(c2)OCCO3)CC[NH2+]1 ZINC000071749549 191022429 /nfs/dbraw/zinc/02/24/29/191022429.db2.gz DRHMFNYECREKEH-AWEZNQCLSA-N 1 0 317.389 0.510 1 0 DCAFRO O=S1(=O)C[C@@H]([NH+]2CCCC2)[C@@H](COCc2ccccc2)N1 ZINC000072121498 191039748 /nfs/dbraw/zinc/03/97/48/191039748.db2.gz HJNQCHNLAJBOKZ-HUUCEWRRSA-N 1 0 310.419 0.969 1 0 DCAFRO COc1cccc(Cn2cc(C(=O)NCC[NH+](C)C)nn2)c1 ZINC000004985782 181184838 /nfs/dbraw/zinc/18/48/38/181184838.db2.gz KLEPBMAIZWVISP-UHFFFAOYSA-N 1 0 303.366 0.626 3 0 DCAFRO O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2cccc(F)c2c1=O ZINC000040565291 183103951 /nfs/dbraw/zinc/10/39/51/183103951.db2.gz ZLJIXOBMURPQHN-KGLIPLIRSA-N 1 0 319.336 0.608 1 0 DCAFRO COCC[N@@H+]1CC[C@@H](CN2CCCN(c3ncccn3)CC2)C1 ZINC000019790643 274032473 /nfs/dbraw/zinc/03/24/73/274032473.db2.gz KSQAGTPXDRIVRT-INIZCTEOSA-N 1 0 319.453 0.957 1 0 DCAFRO COc1ccc2c(c1)c(CCNC(C)=O)c1n2C(=[NH2+])C=C1NN ZINC000028712443 182537095 /nfs/dbraw/zinc/53/70/95/182537095.db2.gz HSNLQZGOOJXXPZ-UHFFFAOYSA-N 1 0 313.361 0.972 1 0 DCAFRO COc1cccc(Nc2nc(NCC[NH3+])ncc2C(N)=O)c1 ZINC000040897148 183146970 /nfs/dbraw/zinc/14/69/70/183146970.db2.gz OGNMTHFRYMWMLE-UHFFFAOYSA-N 1 0 302.338 0.698 1 0 DCAFRO COc1ccccc1OCC(=O)N1C[C@H]2C[N@H+](C)CCO[C@@H]2C1 ZINC000299842606 257103649 /nfs/dbraw/zinc/10/36/49/257103649.db2.gz VCFHXBGPMRDLNB-CZUORRHYSA-N 1 0 320.389 0.863 1 0 DCAFRO COc1cc(C=CC(=O)NCCCCNC(N)=[NH2+])ccc1O ZINC000013507286 560217622 /nfs/dbraw/zinc/21/76/22/560217622.db2.gz UBMDAKWARMURDL-ALCCZGGFSA-N 1 0 306.366 0.793 1 0 in-vitro DCAFRO Cc1ccc(CN2CCN(C3CC[NH2+]CC3)C(=O)C2=O)cc1 ZINC000008608515 181568545 /nfs/dbraw/zinc/56/85/45/181568545.db2.gz TTWUKAGQHJHXHB-UHFFFAOYSA-N 1 0 301.390 0.918 1 0 DCAFRO O=c1c2ccccc2ncn1C[C@@H](O)C[C@@H]1[NH2+]CCC[C@@H]1O ZINC000009293871 181612170 /nfs/dbraw/zinc/61/21/70/181612170.db2.gz QGNITGLZWOVTKR-CQDKDKBSSA-N 1 0 303.362 0.260 1 0 DCAFRO C[NH+]1CCN(CCNC(=O)c2nc(-c3cccnc3)no2)CC1 ZINC000020902356 182252994 /nfs/dbraw/zinc/25/29/94/182252994.db2.gz RIXLTKGBDHBNKL-UHFFFAOYSA-N 1 0 316.365 0.109 1 0 DCAFRO COc1cc2c(cc1O)[C@@H]1C[C@H](O)[C@H](O)C(OC)=C1[C@@H]([NH3+])C2 ZINC000027884398 182495914 /nfs/dbraw/zinc/49/59/14/182495914.db2.gz XJUWDFSJZNHMBW-OUCVZQCGSA-N 1 0 307.346 0.394 1 0 DCAFRO CCCCCOCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000066103718 184389457 /nfs/dbraw/zinc/38/94/57/184389457.db2.gz LLUQYJRYJAPGMA-CAOSSQGBSA-N 1 0 319.442 0.123 1 0 DCAFRO O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000095598659 185382298 /nfs/dbraw/zinc/38/22/98/185382298.db2.gz KOKKBCLXJFOIFB-KBPBESRZSA-N 1 0 302.378 0.441 3 0 DCAFRO OC[C@H]1CCC2(CCN(c3ncnc4nc[nH]c43)CC2)[NH2+]C1 ZINC000096910473 185391057 /nfs/dbraw/zinc/39/10/57/185391057.db2.gz FYLOWVJRPNBUAZ-NSHDSACASA-N 1 0 302.382 0.684 1 0 DCAFRO OC[C@@H]1CCC2(CCN(c3ncnc4nc[nH]c43)CC2)[NH2+]C1 ZINC000096910474 185391063 /nfs/dbraw/zinc/39/10/63/185391063.db2.gz FYLOWVJRPNBUAZ-LLVKDONJSA-N 1 0 302.382 0.684 1 0 DCAFRO CC(=O)Nc1ccc(OC(=O)[C@@H]2CCCN2C(=O)C[NH3+])cc1 ZINC000028335687 182521162 /nfs/dbraw/zinc/52/11/62/182521162.db2.gz HIOYARNMCOZWPA-ZDUSSCGKSA-N 1 0 305.334 0.500 1 0 DCAFRO CNC(=O)COc1ccccc1OC[C@H](O)[C@@H](C)[NH2+]C(C)C ZINC000028768927 182538295 /nfs/dbraw/zinc/53/82/95/182538295.db2.gz MBGUZDMWWBKRGE-OLZOCXBDSA-N 1 0 310.394 0.938 1 0 DCAFRO CC(=O)N[C@@H]1CCN(c2cc(C3CC[NH2+]CC3)nc(C)n2)C1 ZINC000067726940 662850770 /nfs/dbraw/zinc/85/07/70/662850770.db2.gz UBSPIXNEQXSUIS-CQSZACIVSA-N 1 0 303.410 0.967 1 0 DCAFRO O=c1c2ccccc2ncn1C[C@]1(O)C[C@@H]2[NH2+]CCC[C@H]2O1 ZINC000000900211 180837584 /nfs/dbraw/zinc/83/75/84/180837584.db2.gz YLYLCQRQSRDSQR-LZWOXQAQSA-N 1 0 301.346 0.626 1 0 DCAFRO CCOC(=O)C[C@]1([NH3+])C[C@@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1 ZINC000073351332 191308082 /nfs/dbraw/zinc/30/80/82/191308082.db2.gz FMKAEKHRUPXDIR-HICWGWBUSA-N 1 0 318.329 0.434 1 0 DCAFRO C[C@@H]([C@@H](O)c1ccc(NS(C)(=O)=O)cc1)[n+]1ccn(C)c1 ZINC000026384396 182439551 /nfs/dbraw/zinc/43/95/51/182439551.db2.gz NXIIMUFUVIMWOU-SMDDNHRTSA-N 1 0 310.399 0.979 1 0 DCAFRO CC(C)[C@H]1C(=O)O[C@H]2[C@H](C)C[NH2+][C@H]2C(=O)NCCCCN1C ZINC000195346376 201382392 /nfs/dbraw/zinc/38/23/92/201382392.db2.gz WAPNTUKKBCHLJJ-MQYQWHSLSA-N 1 0 311.426 0.373 1 0 DCAFRO O=C(CO[C@@H]1CCC[NH2+]C1)Cn1cnc2ccccc2c1=O ZINC000036473669 182826270 /nfs/dbraw/zinc/82/62/70/182826270.db2.gz PDKHWPVKFYXGDF-CYBMUJFWSA-N 1 0 301.346 0.734 1 0 DCAFRO O=C(C[C@H]1[NH2+]CC[C@@H]1O)Cn1cnc2ccc(F)c(F)c2c1=O ZINC000043018294 183328727 /nfs/dbraw/zinc/32/87/27/183328727.db2.gz YJSVWNJVZBNGNO-NEPJUHHUSA-N 1 0 323.299 0.357 1 0 DCAFRO CC(C)(C)[NH2+]C[C@H](O)CN1C(=O)C2=C(SCCS2)C1=O ZINC000103279273 185443564 /nfs/dbraw/zinc/44/35/64/185443564.db2.gz PPQSUKKBPJMTLD-QMMMGPOBSA-N 1 0 316.448 0.796 1 0 DCAFRO O=c1[nH]c2cccc3c2n1CCN([C@@H]1C[NH+]2CCC1CC2)C3=O ZINC000149056751 186046976 /nfs/dbraw/zinc/04/69/76/186046976.db2.gz UWHBCOHEASCLEA-CQSZACIVSA-N 1 0 312.373 0.880 1 0 DCAFRO O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2ccc(O)cc2c1=O ZINC000003842786 181047639 /nfs/dbraw/zinc/04/76/39/181047639.db2.gz CZAVQJNRLVSWBX-CABCVRRESA-N 1 0 317.345 0.174 1 0 DCAFRO C[C@@H]1CN(CC[N@@H+]2C[C@@H](C)N(C=O)C[C@@H]2C)[C@@H](C)CN1C=O ZINC000023477090 182361655 /nfs/dbraw/zinc/36/16/55/182361655.db2.gz GCZCLZLARXQADG-CAOSSQGBSA-N 1 0 310.442 0.088 1 0 DCAFRO Nc1nc(NCCCCC[NH3+])nc2nc(-c3ccco3)nn21 ZINC000073292789 191301134 /nfs/dbraw/zinc/30/11/34/191301134.db2.gz ZRWJTZFUIPHPSC-UHFFFAOYSA-N 1 0 302.342 0.902 1 0 DCAFRO CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@H+](CC2(O)O)[C@H]3C1)OCO5 ZINC000085507871 560074373 /nfs/dbraw/zinc/07/43/73/560074373.db2.gz YYPMZKSMVCVVMH-RLCCDNCMSA-N 1 0 317.341 0.507 1 0 biogenic,in-vitro DCAFRO CC(=O)N[C@H]1CCN(c2cc(C3CC[NH2+]CC3)nc(C)n2)C1 ZINC000067726936 662850692 /nfs/dbraw/zinc/85/06/92/662850692.db2.gz UBSPIXNEQXSUIS-AWEZNQCLSA-N 1 0 303.410 0.967 1 0 DCAFRO CC(=O)Oc1ccc(C[C@H]([NH3+])C(=O)NC(C)C)cc1OC(C)=O ZINC000064475200 184298042 /nfs/dbraw/zinc/29/80/42/184298042.db2.gz FNLGTQDEHZCYOD-ZDUSSCGKSA-N 1 0 322.361 0.932 1 0 DCAFRO O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCC[NH2+]CC1 ZINC000045393639 581100909 /nfs/dbraw/zinc/10/09/09/581100909.db2.gz VZKUYTWRUBYVAM-LBPRGKRZSA-N 1 0 307.375 0.219 1 0 DCAFRO Cc1c(=O)[nH]c(=O)n(COCC[NH3+])c1Sc1ccccc1 ZINC000006520182 181348514 /nfs/dbraw/zinc/34/85/14/181348514.db2.gz RYTYIVNVJYGQRA-UHFFFAOYSA-N 1 0 307.375 0.929 1 0 DCAFRO CCC1=NO[C@@H](Cn2ncc(N3CCC[N@H+](C)CC3)cc2=O)C1 ZINC000019789790 182149447 /nfs/dbraw/zinc/14/94/47/182149447.db2.gz CZRVEXZBDDIMQS-OAHLLOKOSA-N 1 0 319.409 0.940 1 0 DCAFRO CC(C)C[C@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@@H]12)[C@H](C)O ZINC000095914823 560055446 /nfs/dbraw/zinc/05/54/46/560055446.db2.gz GUUJALLPQBZBHH-ADSMDIBLSA-N 1 0 313.394 0.063 1 0 biogenic,in-vitro DCAFRO CC[C@@H](CO)Nc1nc2c(ncn2C(C)C)c(NC(N)=[NH2+])n1 ZINC000095586327 185381582 /nfs/dbraw/zinc/38/15/82/185381582.db2.gz LSLSNRQKKSMLCT-QMMMGPOBSA-N 1 0 306.374 0.895 1 0 DCAFRO C[C@H]1C(=O)O[C@@H](C)[C@@]1(C)C(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@H]12 ZINC000006037259 181307499 /nfs/dbraw/zinc/30/74/99/181307499.db2.gz ZUGXHQOKJKNPFK-QENPXYIGSA-N 1 0 309.362 0.493 1 0 biogenic,in-vitro DCAFRO C[NH+]1CCN(CCNC(=O)n2c3ccccc3[nH]c2=O)CC1 ZINC000022939347 182343687 /nfs/dbraw/zinc/34/36/87/182343687.db2.gz HFFWBXWVOSTHSU-UHFFFAOYSA-N 1 0 303.366 0.135 1 0 DCAFRO CC(=O)NC[C@H](C)[NH2+]C[C@H](O)COC(=O)c1ccccc1F ZINC000025969278 182426223 /nfs/dbraw/zinc/42/62/23/182426223.db2.gz RTZXTYDLXKNRLU-JQWIXIFHSA-N 1 0 312.341 0.458 1 0 DCAFRO CC(=O)O[C@@H]1C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN2C(=O)[C@@H]1O)[C@@H]34 ZINC000066075905 184387211 /nfs/dbraw/zinc/38/72/11/184387211.db2.gz RWHNFNHPUXWHRP-NHOPFSRNSA-N 1 0 322.405 0.384 1 0 DCAFRO [NH3+][C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO ZINC000095569938 185380286 /nfs/dbraw/zinc/38/02/86/185380286.db2.gz UZCFPAZMYSFTCU-TYNCELHUSA-N 1 0 303.366 0.597 1 0 DCAFRO CC(C)(C)[NH2+]C[C@@H](O)CN1C(=O)C2=C(SCCS2)C1=O ZINC000103279276 185443445 /nfs/dbraw/zinc/44/34/45/185443445.db2.gz PPQSUKKBPJMTLD-MRVPVSSYSA-N 1 0 316.448 0.796 1 0 DCAFRO C[NH+]1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1 ZINC000000252472 536417467 /nfs/dbraw/zinc/41/74/67/536417467.db2.gz SOGFJQLZLRYRKC-UHFFFAOYSA-N 1 0 320.780 0.931 3 0 DCAFRO C[N+]1=CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 ZINC000096909155 185390919 /nfs/dbraw/zinc/39/09/19/185390919.db2.gz QZFKCEDTWAYYHD-DANNLKNASA-N 1 0 314.317 0.824 1 0 DCAFRO [NH3+]CCCC[C@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387535 574417998 /nfs/dbraw/zinc/41/79/98/574417998.db2.gz PCEXWUYLXXVSGM-LBPRGKRZSA-N 1 0 309.366 0.792 1 0 endogenous,in-vitro DCAFRO CC(C)[C@H]1CN(c2cc[nH+]cc2)C[C@@H]1NS(=O)(=O)N(C)C ZINC000091645213 193084335 /nfs/dbraw/zinc/08/43/35/193084335.db2.gz KVSQVKUVKZSFQB-KGLIPLIRSA-N 1 0 312.439 0.938 1 0 DCAFRO CC[N@@H+]1CCN(C)C[C@@H](NC(=O)c2[nH]nc3ccccc32)C1 ZINC000022928228 182341995 /nfs/dbraw/zinc/34/19/95/182341995.db2.gz NACFTHCDWDMEDV-GFCCVEGCSA-N 1 0 301.394 0.929 1 0 DCAFRO C[C@@H]1CN(CC[N@@H+]2C[C@H](C)N(C=O)C[C@H]2C)[C@@H](C)CN1C=O ZINC000023480248 182362560 /nfs/dbraw/zinc/36/25/60/182362560.db2.gz GCZCLZLARXQADG-SYMSYNOKSA-N 1 0 310.442 0.088 3 0 DCAFRO O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2c(F)cccc2c1=O ZINC000028572313 182529878 /nfs/dbraw/zinc/52/98/78/182529878.db2.gz WEYKOTDQBMJFCK-KGLIPLIRSA-N 1 0 319.336 0.608 1 0 DCAFRO C[C@@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F ZINC000014953079 581095182 /nfs/dbraw/zinc/09/51/82/581095182.db2.gz HMPBOXLFPDXJJJ-BXKDBHETSA-N 1 0 311.332 0.572 1 0 DCAFRO NC(=[NH2+])NCCC[C@H](NC=O)C(=O)c1nc2ccccc2s1 ZINC000013612358 181869211 /nfs/dbraw/zinc/86/92/11/181869211.db2.gz ZAZGAQWCQCKJLC-JTQLQIEISA-N 1 0 319.390 0.857 1 0 DCAFRO CN(C)C(=O)COc1ccc(N2C(=N)NC(=[NH2+])NC2(C)C)cc1 ZINC000016954281 182065552 /nfs/dbraw/zinc/06/55/52/182065552.db2.gz GXMMOQYASWEHIX-UHFFFAOYSA-N 1 0 318.381 0.339 1 0 DCAFRO C[C@@H]1CN(C=O)C[C@@H](C)[NH+]1CCN1[C@@H](C)CN(C=O)C[C@@H]1C ZINC000023480268 182362407 /nfs/dbraw/zinc/36/24/07/182362407.db2.gz FVBASKGPRGZFKZ-RUPPMWDTSA-N 1 0 310.442 0.088 1 0 DCAFRO CCCCCOCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000066102961 184389531 /nfs/dbraw/zinc/38/95/31/184389531.db2.gz LLUQYJRYJAPGMA-QKPAOTATSA-N 1 0 319.442 0.123 1 0 DCAFRO CC1(C)N(O)c2ccc(COc3ccc(C=O)cc3)cc2[N+]1=O ZINC000066251416 184398762 /nfs/dbraw/zinc/39/87/62/184398762.db2.gz MLEYSQPQJSLGKP-UHFFFAOYSA-N 1 0 312.325 0.806 1 0 DCAFRO O=c1c2ccccc2ncn1C[C@]1(O)C[C@H]2[NH2+]CCC[C@H]2O1 ZINC000040408992 290891553 /nfs/dbraw/zinc/89/15/53/290891553.db2.gz YLYLCQRQSRDSQR-FMKPAKJESA-N 1 0 301.346 0.626 1 0 biogenic,in-vitro DCAFRO Nc1nccc2c1cccc2S(=O)(=O)N1CCC[NH2+]CC1 ZINC000066099959 184389349 /nfs/dbraw/zinc/38/93/49/184389349.db2.gz QITCSTCJTLZZMU-UHFFFAOYSA-N 1 0 306.391 0.801 1 0 DCAFRO O=C(Nc1ccccc1O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1 ZINC000096910868 185390899 /nfs/dbraw/zinc/39/08/99/185390899.db2.gz HPBXRPSPRRZTTD-UHFFFAOYSA-N 1 0 315.333 0.413 1 0 DCAFRO CCN(CC)c1nc(N2CCN(C)CC2)nc2c1CC[NH2+]CC2 ZINC000096928119 185391994 /nfs/dbraw/zinc/39/19/94/185391994.db2.gz GZURSAIUACPCNO-UHFFFAOYSA-N 1 0 318.469 0.763 1 0 DCAFRO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1c1nc(N2CCCC2)nc(C)c1C ZINC000092080886 193154573 /nfs/dbraw/zinc/15/45/73/193154573.db2.gz AFTXPDXSJXIAMR-OLZOCXBDSA-N 1 0 318.425 0.346 1 0 DCAFRO COc1cc(N)c(Cl)cc1C(=O)OCCN1CC[NH2+]CC1 ZINC000022939672 182343296 /nfs/dbraw/zinc/34/32/96/182343296.db2.gz STXPSWHCNHJFSS-UHFFFAOYSA-N 1 0 313.785 0.993 1 0 DCAFRO [NH3+]CCCC[C@@H]([NH3+])C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387531 574418024 /nfs/dbraw/zinc/41/80/24/574418024.db2.gz PCEXWUYLXXVSGM-GFCCVEGCSA-N 1 0 309.366 0.792 1 0 endogenous,in-vitro DCAFRO NC(=O)[C@H](CCCNC(=[NH2+])NCl)NC(=O)c1ccccc1 ZINC000095584223 185381445 /nfs/dbraw/zinc/38/14/45/185381445.db2.gz NCJCMRTVORBYQO-JTQLQIEISA-N 1 0 311.773 0.318 1 0 DCAFRO CCO[C@H]1CC[NH2+][C@@H]1C(=O)Cn1cnc2cccc(F)c2c1=O ZINC000082152321 192361824 /nfs/dbraw/zinc/36/18/24/192361824.db2.gz MOCLKUFMBGPXLX-DZGCQCFKSA-N 1 0 319.336 0.872 1 0 DCAFRO O=S1(=O)C[C@H]([NH+]2CCCC2)[C@@H](COCc2ccccc2)N1 ZINC000072121500 191039958 /nfs/dbraw/zinc/03/99/58/191039958.db2.gz HJNQCHNLAJBOKZ-CABCVRRESA-N 1 0 310.419 0.969 3 0 DCAFRO NC(=[NH2+])N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000073196481 191290301 /nfs/dbraw/zinc/29/03/01/191290301.db2.gz TUNFJIICODWJDB-UHFFFAOYSA-N 1 0 323.784 0.753 1 0 DCAFRO CCOC(=O)C[C@@]1([NH3+])C[C@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1 ZINC000073351335 191308680 /nfs/dbraw/zinc/30/86/80/191308680.db2.gz FMKAEKHRUPXDIR-YNZJMPHRSA-N 1 0 318.329 0.434 1 0 DCAFRO COc1ccc(C[N@H+]2CCC(=O)N(CCO)CC2)cc1OC ZINC000015934029 182025105 /nfs/dbraw/zinc/02/51/05/182025105.db2.gz SREHYVURYPMXAE-UHFFFAOYSA-N 1 0 308.378 0.730 3 0 DCAFRO C[NH+]1CCN(CCC(=O)Nc2cccc3c2CNC3=O)CC1 ZINC000022932316 182342854 /nfs/dbraw/zinc/34/28/54/182342854.db2.gz JZLGIPNLMDOTKK-UHFFFAOYSA-N 1 0 302.378 0.506 1 0 DCAFRO C[C@@H]1CN(CC[N@@H+]2C[C@H](C)N(C=O)C[C@@H]2C)[C@@H](C)CN1C=O ZINC000023480249 182362615 /nfs/dbraw/zinc/36/26/15/182362615.db2.gz GCZCLZLARXQADG-YHUYYLMFSA-N 1 0 310.442 0.088 3 0 DCAFRO CCC1CC[NH+]([C@@H]2C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]2NC(C)=O)CC1 ZINC000014944950 581094384 /nfs/dbraw/zinc/09/43/84/581094384.db2.gz ZMKUNMGXTLXQDD-RRFJBIMHSA-N 1 0 309.410 0.724 1 0 DCAFRO CCn1c(N)nc2cc(C(=O)N3CCC[N@H+](C)CC3)cnc21 ZINC000077377251 670395940 /nfs/dbraw/zinc/39/59/40/670395940.db2.gz PZODKZXDFASPAT-UHFFFAOYSA-N 1 0 302.382 0.811 1 0 DCAFRO O=C(N1CC[NH2+]CC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 ZINC000049113087 190678106 /nfs/dbraw/zinc/67/81/06/190678106.db2.gz XVYSYGLCRZYYAP-HNNXBMFYSA-N 1 0 314.389 0.453 1 0 DCAFRO CC[NH+](CC)CCCNC(=O)Cn1ncn2cccc2c1=O ZINC000005135795 181207683 /nfs/dbraw/zinc/20/76/83/181207683.db2.gz AUABABGHDVXRNT-UHFFFAOYSA-N 1 0 305.382 0.344 3 0 DCAFRO O=C(Nc1ccccn1)c1nc[nH]c1C(=O)N1CC[NH2+]CC1 ZINC000096910466 185391111 /nfs/dbraw/zinc/39/11/11/185391111.db2.gz PVAZONKQKQMMRA-UHFFFAOYSA-N 1 0 300.322 0.102 1 0 DCAFRO NS(=O)(=O)c1nc2ccc(NC(=O)CCC[NH3+])cc2s1 ZINC000039004719 183013236 /nfs/dbraw/zinc/01/32/36/183013236.db2.gz VISMUAYQCWUQKC-UHFFFAOYSA-N 1 0 314.392 0.621 1 0 DCAFRO CC[C@H](O)[C@@H](CC(=O)Cn1cnc2ccccc2c1=O)[NH2+]C ZINC000040762911 183130459 /nfs/dbraw/zinc/13/04/59/183130459.db2.gz UVLPCHQEGSXSHJ-CABCVRRESA-N 1 0 303.362 0.715 1 0 DCAFRO COc1ccc2[nH]cc(C(=O)NCCN3CC[NH2+]CC3)c2c1 ZINC000042966415 183324304 /nfs/dbraw/zinc/32/43/04/183324304.db2.gz QOFZCPVONBYIJD-UHFFFAOYSA-N 1 0 302.378 0.812 1 0 DCAFRO CC(C)[C@](O)(CC(=O)OCC1=CC[N@@H+]2CC[C@@H](O)[C@H]12)[C@H](C)O ZINC000069482411 560078311 /nfs/dbraw/zinc/07/83/11/560078311.db2.gz HSLNGMXZIPFAKH-RUAUBTSSSA-N 1 0 313.394 0.063 1 0 biogenic,in-vitro DCAFRO O=C(c1ccnc(-n2cnnc2)c1)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000067805357 663227254 /nfs/dbraw/zinc/22/72/54/663227254.db2.gz DUPTYTNTTAWEBI-INIZCTEOSA-N 1 0 312.377 0.878 1 0 DCAFRO [NH3+][C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO ZINC000095568653 185380125 /nfs/dbraw/zinc/38/01/25/185380125.db2.gz UZCFPAZMYSFTCU-ZOWXZIJZSA-N 1 0 303.366 0.597 1 0 DCAFRO CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1 ZINC000095572961 185380621 /nfs/dbraw/zinc/38/06/21/185380621.db2.gz WXXGFNCJBKSHFH-ILXRZTDVSA-N 1 0 321.421 0.194 1 0 DCAFRO OCc1cn([C@@H]2c3ccccc3C3(CC[NH2+]CC3)[C@H]2O)nn1 ZINC000072156194 191059729 /nfs/dbraw/zinc/05/97/29/191059729.db2.gz URGWNVLSEIRRPM-CABCVRRESA-N 1 0 300.362 0.356 1 0 DCAFRO [NH3+][C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1 ZINC000013607023 181868290 /nfs/dbraw/zinc/86/82/90/181868290.db2.gz USMWCVGVKPHTMB-LLVKDONJSA-N 1 0 321.331 0.859 1 0 DCAFRO CC1([NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1 ZINC000033824057 182723488 /nfs/dbraw/zinc/72/34/88/182723488.db2.gz RVLRTJLYUJZKEO-GFCCVEGCSA-N 1 0 300.380 0.939 1 0 DCAFRO [NH3+][C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO ZINC000095569435 185380166 /nfs/dbraw/zinc/38/01/66/185380166.db2.gz UZCFPAZMYSFTCU-JMSVASOKSA-N 1 0 303.366 0.597 1 0 DCAFRO O=C(NC1CC1)[C@H]1CN(Cc2ccc3c(c2)OCCO3)CC[NH2+]1 ZINC000071749550 191022679 /nfs/dbraw/zinc/02/26/79/191022679.db2.gz DRHMFNYECREKEH-CQSZACIVSA-N 1 0 317.389 0.510 1 0 DCAFRO Cn1c2ccccc2n(C(=O)NCCN2CC[NH+](C)CC2)c1=O ZINC000022939279 182343339 /nfs/dbraw/zinc/34/33/39/182343339.db2.gz CZHCUQQIVUYRAS-UHFFFAOYSA-N 1 0 317.393 0.145 1 0 DCAFRO COc1cc2c(cc1O)[C@H]1C[C@H](O)[C@H](O)C(OC)=C1[C@@H]([NH3+])C2 ZINC000027884409 182495670 /nfs/dbraw/zinc/49/56/70/182495670.db2.gz XJUWDFSJZNHMBW-YOLKCXPHSA-N 1 0 307.346 0.394 1 0 DCAFRO CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@@H](C)[C@@]34C[C@]5([C@@H]1CCC[N@@H+]5CC3)[C@@]24O ZINC000095913394 560056740 /nfs/dbraw/zinc/05/67/40/560056740.db2.gz GEUQIQIOEWRBOW-BEXPWVKBSA-N 1 0 321.417 0.924 1 0 biogenic,in-vitro DCAFRO [NH3+]CCCCC(NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488328 574416351 /nfs/dbraw/zinc/41/63/51/574416351.db2.gz JDUZNGBLRPFCNZ-LBPRGKRZSA-N 1 0 309.366 0.792 1 0 endogenous,in-vitro DCAFRO C[NH+](C)CC(=O)NCCc1c[nH]c2ccc3c(c12)CCNC3=O ZINC000043062173 183333390 /nfs/dbraw/zinc/33/33/90/183333390.db2.gz UKVMYPIDUCETTP-UHFFFAOYSA-N 1 0 314.389 0.674 1 0 DCAFRO c1cnc(N2CCO[C@@H]3C[N@@H+](CC4CCOCC4)C[C@H]32)nc1 ZINC000299841845 257104056 /nfs/dbraw/zinc/10/40/56/257104056.db2.gz AEHBMTGHTCYNLR-HUUCEWRRSA-N 1 0 304.394 0.793 1 0 DCAFRO COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](O)C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000096910740 185390901 /nfs/dbraw/zinc/39/09/01/185390901.db2.gz BJQNUZBUEACKKM-UVYLXKOISA-N 1 0 317.385 0.696 1 0 DCAFRO CCOC(=O)C[C@@]1([NH3+])C[C@@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1 ZINC000073351333 191308519 /nfs/dbraw/zinc/30/85/19/191308519.db2.gz FMKAEKHRUPXDIR-AKWBHNSASA-N 1 0 318.329 0.434 1 0 DCAFRO [NH3+]CCN1CCN(S(=O)(=O)c2cccc3cnccc32)CC1 ZINC000029129145 182553306 /nfs/dbraw/zinc/55/33/06/182553306.db2.gz HFCLXDFOWWKYJI-UHFFFAOYSA-N 1 0 320.418 0.500 1 0 DCAFRO C[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)C=C[C@H](O)[C@@H]3O5 ZINC000040786521 183133466 /nfs/dbraw/zinc/13/34/66/183133466.db2.gz WYMBHLXUDPDGQJ-PASATYPHSA-N 1 0 301.342 0.313 1 0 DCAFRO O=C1CS[C@H](c2ccc(O)cc2)N1CCN1CC[NH2+]CC1 ZINC000103197067 185438006 /nfs/dbraw/zinc/43/80/06/185438006.db2.gz NCUXFFUTNBASCI-OAHLLOKOSA-N 1 0 307.419 0.871 1 0 DCAFRO Cc1nc(N)sc1C(=O)N[C@H]1C[N@H+](CCO)C[C@@H]1C1CC1 ZINC000091536624 193070289 /nfs/dbraw/zinc/07/02/89/193070289.db2.gz YSBURUFMDNSCDT-MNOVXSKESA-N 1 0 310.423 0.466 1 0 DCAFRO CCC1=NO[C@H](Cn2ncc(N3CCC[N@H+](C)CC3)cc2=O)C1 ZINC000019789792 182149400 /nfs/dbraw/zinc/14/94/00/182149400.db2.gz CZRVEXZBDDIMQS-HNNXBMFYSA-N 1 0 319.409 0.940 1 0 DCAFRO Cn1cc(N2C[C@H]3C[N@H+](CC4CCOCC4)C[C@@H]3C2=O)cn1 ZINC000299841884 257103782 /nfs/dbraw/zinc/10/37/82/257103782.db2.gz AVYZXIMCSOHZFV-HIFRSBDPSA-N 1 0 304.394 0.741 1 0 DCAFRO CC(=O)O[C@H]1C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN2C(=O)[C@@H]1O)[C@@H]34 ZINC000066075907 184387042 /nfs/dbraw/zinc/38/70/42/184387042.db2.gz RWHNFNHPUXWHRP-CIUQCDBWSA-N 1 0 322.405 0.384 1 0 DCAFRO