smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)CN1CCO[C@H]2C[N@H+](Cc3ccncc3)C[C@H]21 ZINC000096054326 185076693 /nfs/dbraw/zinc/07/66/93/185076693.db2.gz ONHNPVVQONUJMF-KGLIPLIRSA-N 1 2 290.367 -0.287 40 0 CBABLO CNC(=O)CN1CCO[C@H]2C[N@@H+](Cc3ccncc3)C[C@H]21 ZINC000096054326 185076694 /nfs/dbraw/zinc/07/66/94/185076694.db2.gz ONHNPVVQONUJMF-KGLIPLIRSA-N 1 2 290.367 -0.287 40 0 CBABLO COCC(=O)N1CCc2[nH+]cc(Cn3cncn3)n2CC1 ZINC000096067921 185085223 /nfs/dbraw/zinc/08/52/23/185085223.db2.gz MJCYAGQDGNWJNW-UHFFFAOYSA-N 1 2 290.327 -0.446 40 0 CBABLO CNC(=O)C[N@@H+]1CC[C@]12CCN(c1cc(OC)ncn1)C2 ZINC000096076010 185090153 /nfs/dbraw/zinc/09/01/53/185090153.db2.gz HEISENGGQQDXSG-AWEZNQCLSA-N 1 2 291.355 -0.114 40 0 CBABLO CNC(=O)C[N@H+]1CC[C@]12CCN(c1cc(OC)ncn1)C2 ZINC000096076010 185090155 /nfs/dbraw/zinc/09/01/55/185090155.db2.gz HEISENGGQQDXSG-AWEZNQCLSA-N 1 2 291.355 -0.114 40 0 CBABLO CNC(=O)C[N@@H+]1CC[C@@]12CCN(c1cc(OC)ncn1)C2 ZINC000096076009 185090380 /nfs/dbraw/zinc/09/03/80/185090380.db2.gz HEISENGGQQDXSG-CQSZACIVSA-N 1 2 291.355 -0.114 40 0 CBABLO CNC(=O)C[N@H+]1CC[C@@]12CCN(c1cc(OC)ncn1)C2 ZINC000096076009 185090381 /nfs/dbraw/zinc/09/03/81/185090381.db2.gz HEISENGGQQDXSG-CQSZACIVSA-N 1 2 291.355 -0.114 40 0 CBABLO O=S1(=O)C[C@H](O)[C@H]([N@H+](CCO)Cc2ccccc2)C1 ZINC000048484440 351473611 /nfs/dbraw/zinc/47/36/11/351473611.db2.gz HHWSZRHCIALLQU-OLZOCXBDSA-N 1 2 285.365 -0.361 40 0 CBABLO O=S1(=O)C[C@H](O)[C@H]([N@@H+](CCO)Cc2ccccc2)C1 ZINC000048484440 351473613 /nfs/dbraw/zinc/47/36/13/351473613.db2.gz HHWSZRHCIALLQU-OLZOCXBDSA-N 1 2 285.365 -0.361 40 0 CBABLO C[N@H+](CCO)CCOC(=S)NC1=CCS(=O)(=O)C1 ZINC000100850751 351781513 /nfs/dbraw/zinc/78/15/13/351781513.db2.gz MTCUETIHPGQTSU-UHFFFAOYSA-N 1 2 294.398 -0.886 40 0 CBABLO C[N@@H+](CCO)CCOC(=S)NC1=CCS(=O)(=O)C1 ZINC000100850751 351781515 /nfs/dbraw/zinc/78/15/15/351781515.db2.gz MTCUETIHPGQTSU-UHFFFAOYSA-N 1 2 294.398 -0.886 40 0 CBABLO COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H](C)[N@@H+](C)[C@@H]1C ZINC000105214519 351791625 /nfs/dbraw/zinc/79/16/25/351791625.db2.gz WLQFHSNVPVXSLV-BGZDPUMWSA-N 1 2 257.286 -0.144 40 0 CBABLO COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H](C)[N@H+](C)[C@@H]1C ZINC000105214519 351791628 /nfs/dbraw/zinc/79/16/28/351791628.db2.gz WLQFHSNVPVXSLV-BGZDPUMWSA-N 1 2 257.286 -0.144 40 0 CBABLO CNC(=O)c1cnc2n1CCN(Cc1[nH+]ccn1C)C2 ZINC000096198621 351772818 /nfs/dbraw/zinc/77/28/18/351772818.db2.gz MPKSRIWWOCDVJN-UHFFFAOYSA-N 1 2 274.328 -0.008 40 0 CBABLO O=C(c1ccccn1)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000253495389 352383124 /nfs/dbraw/zinc/38/31/24/352383124.db2.gz BOHWCBWCDBKYKO-GHMZBOCLSA-N 1 2 281.337 -0.707 40 0 CBABLO CNC(=O)C[C@]1(O)COCC[N@H+](Cc2ccc(F)cn2)C1 ZINC000585280005 355047576 /nfs/dbraw/zinc/04/75/76/355047576.db2.gz VOYCRODNLBILPC-CQSZACIVSA-N 1 2 297.330 -0.080 40 0 CBABLO CNC(=O)C[C@]1(O)COCC[N@@H+](Cc2ccc(F)cn2)C1 ZINC000585280005 355047577 /nfs/dbraw/zinc/04/75/77/355047577.db2.gz VOYCRODNLBILPC-CQSZACIVSA-N 1 2 297.330 -0.080 40 0 CBABLO CCC[N@H+](Cc1c[nH]cn1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290984 355048305 /nfs/dbraw/zinc/04/83/05/355048305.db2.gz JUHLHDDIHUMFFQ-UTUOFQBUSA-N 1 2 255.318 -0.258 40 0 CBABLO CCC[N@@H+](Cc1c[nH]cn1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290984 355048308 /nfs/dbraw/zinc/04/83/08/355048308.db2.gz JUHLHDDIHUMFFQ-UTUOFQBUSA-N 1 2 255.318 -0.258 40 0 CBABLO CCC[N@H+](Cc1cnc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290984 355048311 /nfs/dbraw/zinc/04/83/11/355048311.db2.gz JUHLHDDIHUMFFQ-UTUOFQBUSA-N 1 2 255.318 -0.258 40 0 CBABLO CCC[N@@H+](Cc1cnc[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290984 355048315 /nfs/dbraw/zinc/04/83/15/355048315.db2.gz JUHLHDDIHUMFFQ-UTUOFQBUSA-N 1 2 255.318 -0.258 40 0 CBABLO CN1CC[NH+]([C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]2O)CC1 ZINC000257214427 372903368 /nfs/dbraw/zinc/90/33/68/372903368.db2.gz CLYHLYYFOIAOES-NXEZZACHSA-N 1 2 295.305 -0.242 40 0 CBABLO Cc1c[nH]c([C@@H]2CCN(C(=O)CNS(C)(=O)=O)C2)[nH+]1 ZINC000257203975 190011266 /nfs/dbraw/zinc/01/12/66/190011266.db2.gz ASLBEFFDHMDTKG-SECBINFHSA-N 1 2 286.357 -0.417 40 0 CBABLO Cc1nc(CCC(N)=O)cc([C@@H]2CCC[N@@H+]2CC(N)=O)n1 ZINC000257213405 190013568 /nfs/dbraw/zinc/01/35/68/190013568.db2.gz CHLHTXODQUEMSZ-LBPRGKRZSA-N 1 2 291.355 -0.175 40 0 CBABLO Cc1nc(CCC(N)=O)cc([C@@H]2CCC[N@H+]2CC(N)=O)n1 ZINC000257213405 190013569 /nfs/dbraw/zinc/01/35/69/190013569.db2.gz CHLHTXODQUEMSZ-LBPRGKRZSA-N 1 2 291.355 -0.175 40 0 CBABLO CN1C(=O)CO[C@@H]2CCN(C(=O)Cn3cc[nH+]c3)C[C@@H]21 ZINC000257230588 190016154 /nfs/dbraw/zinc/01/61/54/190016154.db2.gz GCYYUJXWMYMJIR-WDEREUQCSA-N 1 2 278.312 -0.659 40 0 CBABLO CNC(=O)[C@@H]1CN(C(=O)CCn2ccc(C)n2)CC[NH2+]1 ZINC000257238403 190017962 /nfs/dbraw/zinc/01/79/62/190017962.db2.gz HKVGYALYLCGOMN-NSHDSACASA-N 1 2 279.344 -0.872 40 0 CBABLO CC(=O)N1CCN(Cc2[nH+]ccn2C)C[C@H]1C(=O)N(C)C ZINC000257291777 190027579 /nfs/dbraw/zinc/02/75/79/190027579.db2.gz QIOLCRIKVFLBCP-LBPRGKRZSA-N 1 2 293.371 -0.459 40 0 CBABLO COCC(=O)N[C@@H]1CN(Cc2[nH+]ccn2C(C)C)C[C@H]1O ZINC000257319966 190033136 /nfs/dbraw/zinc/03/31/36/190033136.db2.gz VUUHKIFGNNGUSZ-VXGBXAGGSA-N 1 2 296.371 -0.228 40 0 CBABLO Cn1ccc(C[N@@H+]2CC[C@@H]3NC(=O)CO[C@H]3CC2)n1 ZINC000257324386 190034355 /nfs/dbraw/zinc/03/43/55/190034355.db2.gz WOMGQWVRTZXDDQ-RYUDHWBXSA-N 1 2 264.329 -0.101 40 0 CBABLO Cn1ccc(C[N@H+]2CC[C@@H]3NC(=O)CO[C@H]3CC2)n1 ZINC000257324386 190034356 /nfs/dbraw/zinc/03/43/56/190034356.db2.gz WOMGQWVRTZXDDQ-RYUDHWBXSA-N 1 2 264.329 -0.101 40 0 CBABLO CSc1[nH+]cnc2c1ccn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004962548 170045500 /nfs/dbraw/zinc/04/55/00/170045500.db2.gz ULAFTYMEZPGDOI-KIKITERTSA-N 1 2 297.336 -0.235 40 0 CBABLO OC[C@@H]1O[C@@H](n2c[nH+]c3c2CCCC3)[C@H](O)[C@@H]1O ZINC000005386031 170093437 /nfs/dbraw/zinc/09/34/37/170093437.db2.gz LXNGSSVVNBOLTH-IRCOFANPSA-N 1 2 254.286 -0.627 40 0 CBABLO Cc1nccc(C[N@@H+]2CCO[C@](C)(C(N)=O)C2)n1 ZINC000072379736 176386553 /nfs/dbraw/zinc/38/65/53/176386553.db2.gz LTHWILRMXSHWEI-LBPRGKRZSA-N 1 2 250.302 -0.139 40 0 CBABLO Cc1nccc(C[N@H+]2CCO[C@](C)(C(N)=O)C2)n1 ZINC000072379736 176386554 /nfs/dbraw/zinc/38/65/54/176386554.db2.gz LTHWILRMXSHWEI-LBPRGKRZSA-N 1 2 250.302 -0.139 40 0 CBABLO CCCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc[nH+]c2)[C@H]1O ZINC000952844962 790934999 /nfs/dbraw/zinc/93/49/99/790934999.db2.gz WVCGMCXXESDLGM-PZWNZHSQSA-N 1 2 296.327 -0.382 40 0 biogenic,in-vitro CBABLO CNC(=O)CN1CCO[C@H]2C[N@H+](Cc3cccnc3)C[C@H]21 ZINC000096054325 185076060 /nfs/dbraw/zinc/07/60/60/185076060.db2.gz MMEULUUJIWGJQE-KGLIPLIRSA-N 1 2 290.367 -0.287 40 0 CBABLO CNC(=O)CN1CCO[C@H]2C[N@@H+](Cc3cccnc3)C[C@H]21 ZINC000096054325 185076061 /nfs/dbraw/zinc/07/60/61/185076061.db2.gz MMEULUUJIWGJQE-KGLIPLIRSA-N 1 2 290.367 -0.287 40 0 CBABLO CC1(C)N=C(C(N)=O)c2[nH+]cn(Cc3ccccc3)c2N1 ZINC000001855284 351307040 /nfs/dbraw/zinc/30/70/40/351307040.db2.gz LSTKZQVEXPIAGY-UHFFFAOYSA-N 1 2 283.335 -0.516 40 0 CBABLO COCCNc1nc2c(cnn2C)c(NCCO)[nH+]1 ZINC000004374977 351317498 /nfs/dbraw/zinc/31/74/98/351317498.db2.gz RSEKXLRZBUIQBR-UHFFFAOYSA-N 1 2 266.305 -0.174 40 0 CBABLO O=C([C@H]1COc2ccccc2O1)N1CC[NH+](CCO)CC1 ZINC000035107173 351385695 /nfs/dbraw/zinc/38/56/95/351385695.db2.gz UCXYNDQZJIOVOB-CQSZACIVSA-N 1 2 292.335 -0.037 40 0 CBABLO NC(=O)[C@@H]1CN(C(=O)COc2ccccc2)CC[NH2+]1 ZINC000036018974 351387900 /nfs/dbraw/zinc/38/79/00/351387900.db2.gz FBWVELPQNZNIQR-NSHDSACASA-N 1 2 263.297 -0.649 40 0 CBABLO Nc1cc(=O)[nH]c(SC2=N[C@H]([NH3+])C[C@H](O)C2)n1 ZINC000017193121 351346875 /nfs/dbraw/zinc/34/68/75/351346875.db2.gz DWTKYFQMQZOWQM-WHFBIAKZSA-N 1 2 255.303 -0.718 40 0 CBABLO COc1ccc(C(=O)N2CC[NH2+][C@H](C(N)=O)C2)cc1 ZINC000067902312 351612717 /nfs/dbraw/zinc/61/27/17/351612717.db2.gz FSOZAHAIANYQFE-NSHDSACASA-N 1 2 263.297 -0.406 40 0 biogenic,in-vitro CBABLO CNC(=O)[C@@H]1C[N@H+](C)CCN1C(=O)c1cncs1 ZINC000072368433 351646936 /nfs/dbraw/zinc/64/69/36/351646936.db2.gz BSVHOPBNCYGTBY-QMMMGPOBSA-N 1 2 268.342 -0.355 40 0 CBABLO CNC(=O)[C@@H]1C[N@@H+](C)CCN1C(=O)c1cncs1 ZINC000072368433 351646941 /nfs/dbraw/zinc/64/69/41/351646941.db2.gz BSVHOPBNCYGTBY-QMMMGPOBSA-N 1 2 268.342 -0.355 40 0 CBABLO CNC(=O)[C@H]1C[N@H+](C)CCN1C(=O)c1cncs1 ZINC000072368434 351647111 /nfs/dbraw/zinc/64/71/11/351647111.db2.gz BSVHOPBNCYGTBY-MRVPVSSYSA-N 1 2 268.342 -0.355 40 0 CBABLO CNC(=O)[C@H]1C[N@@H+](C)CCN1C(=O)c1cncs1 ZINC000072368434 351647113 /nfs/dbraw/zinc/64/71/13/351647113.db2.gz BSVHOPBNCYGTBY-MRVPVSSYSA-N 1 2 268.342 -0.355 40 0 CBABLO OCC[N@@H+]1CCO[C@@]2(C1)COCCN(c1ncccn1)C2 ZINC000096229563 351774186 /nfs/dbraw/zinc/77/41/86/351774186.db2.gz NDHHTLMSYOECMN-CQSZACIVSA-N 1 2 294.355 -0.624 40 0 CBABLO OCC[N@H+]1CCO[C@@]2(C1)COCCN(c1ncccn1)C2 ZINC000096229563 351774187 /nfs/dbraw/zinc/77/41/87/351774187.db2.gz NDHHTLMSYOECMN-CQSZACIVSA-N 1 2 294.355 -0.624 40 0 CBABLO OCCOCc1nnn2c1C[N@@H+]([C@H]1CCOC1)CCC2 ZINC000096256066 351774488 /nfs/dbraw/zinc/77/44/88/351774488.db2.gz JXIVPEUSQYRUIV-NSHDSACASA-N 1 2 282.344 -0.218 40 0 CBABLO OCCOCc1nnn2c1C[N@H+]([C@H]1CCOC1)CCC2 ZINC000096256066 351774495 /nfs/dbraw/zinc/77/44/95/351774495.db2.gz JXIVPEUSQYRUIV-NSHDSACASA-N 1 2 282.344 -0.218 40 0 CBABLO COc1ncc(C[NH2+][C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cn1 ZINC000218761439 352235735 /nfs/dbraw/zinc/23/57/35/352235735.db2.gz XMFRVXMRPWHRDC-JTQLQIEISA-N 1 2 277.284 -0.006 40 0 CBABLO Nc1ncc(C[NH2+][C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cn1 ZINC000218760639 352235943 /nfs/dbraw/zinc/23/59/43/352235943.db2.gz FXJLGKQHBSWUSF-SECBINFHSA-N 1 2 262.273 -0.433 40 0 CBABLO O=C(N[C@@H]1C[N@@H+](Cc2cccnc2)C[C@H]1O)c1cnccn1 ZINC000257203315 190011740 /nfs/dbraw/zinc/01/17/40/190011740.db2.gz APMFRLGJMOFEPB-ZIAGYGMSSA-N 1 2 299.334 -0.153 40 0 CBABLO O=C(N[C@@H]1C[N@H+](Cc2cccnc2)C[C@H]1O)c1cnccn1 ZINC000257203315 190011741 /nfs/dbraw/zinc/01/17/41/190011741.db2.gz APMFRLGJMOFEPB-ZIAGYGMSSA-N 1 2 299.334 -0.153 40 0 CBABLO CC(C)S(=O)(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257266462 190022901 /nfs/dbraw/zinc/02/29/01/190022901.db2.gz MDDOCRHNVMUGMY-GFCCVEGCSA-N 1 2 292.401 -0.506 40 0 CBABLO CNC(=O)[C@@H]1C[N@H+](Cc2cnn(C)c2)CCN1C ZINC000257262917 190022624 /nfs/dbraw/zinc/02/26/24/190022624.db2.gz LNPXJZQLZLIHQR-NSHDSACASA-N 1 2 251.334 -0.718 40 0 CBABLO CNC(=O)[C@@H]1C[N@@H+](Cc2cnn(C)c2)CCN1C ZINC000257262917 190022625 /nfs/dbraw/zinc/02/26/25/190022625.db2.gz LNPXJZQLZLIHQR-NSHDSACASA-N 1 2 251.334 -0.718 40 0 CBABLO O=C(N[C@@H]1C[N@@H+](Cc2cccnc2)C[C@H]1O)c1ccn[nH]1 ZINC000257284305 190026278 /nfs/dbraw/zinc/02/62/78/190026278.db2.gz PCDGSTPYMMTDBP-CHWSQXEVSA-N 1 2 287.323 -0.220 40 0 CBABLO O=C(N[C@@H]1C[N@H+](Cc2cccnc2)C[C@H]1O)c1ccn[nH]1 ZINC000257284305 190026279 /nfs/dbraw/zinc/02/62/79/190026279.db2.gz PCDGSTPYMMTDBP-CHWSQXEVSA-N 1 2 287.323 -0.220 40 0 CBABLO Cc1c[nH]c([C@H]2COCCN2CC(=O)N2CCOCC2)[nH+]1 ZINC000257292083 190027466 /nfs/dbraw/zinc/02/74/66/190027466.db2.gz QJWZYEMRGKLIKH-GFCCVEGCSA-N 1 2 294.355 -0.050 40 0 CBABLO CNC(=O)[C@H]1CN(C(=O)c2ccc(C)nc2)CC[NH2+]1 ZINC000257273938 190024372 /nfs/dbraw/zinc/02/43/72/190024372.db2.gz NIVRNTHUBUGDPO-LLVKDONJSA-N 1 2 262.313 -0.450 40 0 CBABLO CNC(=O)[C@@H]1CN(C(=O)c2ccc(C)nc2)CC[NH2+]1 ZINC000257273939 190024634 /nfs/dbraw/zinc/02/46/34/190024634.db2.gz NIVRNTHUBUGDPO-NSHDSACASA-N 1 2 262.313 -0.450 40 0 CBABLO O=C(N[C@@H]1C[N@@H+](Cc2ccncc2)C[C@H]1O)c1ccn[nH]1 ZINC000257294007 190028208 /nfs/dbraw/zinc/02/82/08/190028208.db2.gz QSAUJTKNTAQUGN-CHWSQXEVSA-N 1 2 287.323 -0.220 40 0 CBABLO O=C(N[C@@H]1C[N@H+](Cc2ccncc2)C[C@H]1O)c1ccn[nH]1 ZINC000257294007 190028209 /nfs/dbraw/zinc/02/82/09/190028209.db2.gz QSAUJTKNTAQUGN-CHWSQXEVSA-N 1 2 287.323 -0.220 40 0 CBABLO O=C(N[C@@H]1C[N@@H+](Cc2cncs2)C[C@H]1O)c1cnc[nH]1 ZINC000257332802 190035686 /nfs/dbraw/zinc/03/56/86/190035686.db2.gz 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354936244 /nfs/dbraw/zinc/93/62/44/354936244.db2.gz UOBZBTQYBYNEAN-UONOGXRCSA-N 1 2 299.392 -0.053 40 0 CBABLO O=C(CC(F)(F)F)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000585182236 355046746 /nfs/dbraw/zinc/04/67/46/355046746.db2.gz JQNDGFAVIATWSR-RKDXNWHRSA-N 1 2 282.262 -0.157 40 0 CBABLO CN(C(=O)C=Cc1c[nH]c[nH+]1)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000585290548 355048256 /nfs/dbraw/zinc/04/82/56/355048256.db2.gz FJFIJVOFEZASNP-LBLPNFBJSA-N 1 2 251.286 -0.235 40 0 CBABLO CNC(=O)[C@H]1CN(Cc2[nH+]ccn2C)CCN1C(C)=O ZINC000257203583 283454109 /nfs/dbraw/zinc/45/41/09/283454109.db2.gz AQTHXPBPFHKFJJ-LLVKDONJSA-N 1 2 279.344 -0.801 40 0 CBABLO CNC(=O)[C@@H]1CN(Cc2[nH+]ccn2C)CCN1C(C)=O ZINC000257203584 190011650 /nfs/dbraw/zinc/01/16/50/190011650.db2.gz AQTHXPBPFHKFJJ-NSHDSACASA-N 1 2 279.344 -0.801 40 0 CBABLO O=C(N[C@@H]1C[N@@H+](Cc2ccncc2)C[C@H]1O)c1cnccn1 ZINC000257217581 190014188 /nfs/dbraw/zinc/01/41/88/190014188.db2.gz CZOJXXFXEQALDJ-ZIAGYGMSSA-N 1 2 299.334 -0.153 40 0 CBABLO O=C(N[C@@H]1C[N@H+](Cc2ccncc2)C[C@H]1O)c1cnccn1 ZINC000257217581 190014189 /nfs/dbraw/zinc/01/41/89/190014189.db2.gz CZOJXXFXEQALDJ-ZIAGYGMSSA-N 1 2 299.334 -0.153 40 0 CBABLO Cc1c[nH]c([C@@H]2COCCN2CC(=O)N2CCOCC2)[nH+]1 ZINC000257292084 190027755 /nfs/dbraw/zinc/02/77/55/190027755.db2.gz QJWZYEMRGKLIKH-LBPRGKRZSA-N 1 2 294.355 -0.050 40 0 CBABLO COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)[C@H](C)[NH+](C)[C@H]1C ZINC000031689293 291809617 /nfs/dbraw/zinc/80/96/17/291809617.db2.gz WLQFHSNVPVXSLV-RBXMUDONSA-N 1 2 257.286 -0.144 40 0 CBABLO Nc1[nH+]cnc2c1cnn2[C@@H]1C[C@H](O)[C@H](CO)O1 ZINC000004707752 170002950 /nfs/dbraw/zinc/00/29/50/170002950.db2.gz GQDCTRKQKKYCHJ-FXQIFTODSA-N 1 2 251.246 -0.951 40 0 CBABLO OC[C@@H]1O[C@H](n2ccc3c[nH+]cnc32)[C@@H](O)[C@@H]1O ZINC000004963968 170046204 /nfs/dbraw/zinc/04/62/04/170046204.db2.gz AAVNIPCGOZFQJG-DKIAZLNASA-N 1 2 251.242 -0.957 40 0 CBABLO C[N@H+](CCO)CCOC(=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000040168413 419420423 /nfs/dbraw/zinc/42/04/23/419420423.db2.gz WCXMLVNUPZTUDJ-VIFPVBQESA-N 1 2 294.398 -0.888 40 0 CBABLO C[N@@H+](CCO)CCOC(=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000040168413 419420432 /nfs/dbraw/zinc/42/04/32/419420432.db2.gz WCXMLVNUPZTUDJ-VIFPVBQESA-N 1 2 294.398 -0.888 40 0 CBABLO CC[NH+]1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)CN12 ZINC000514289218 420357053 /nfs/dbraw/zinc/35/70/53/420357053.db2.gz JTTGKFDNUCOREK-CHWSQXEVSA-N 1 2 281.400 -0.006 40 0 biogenic,in-vitro CBABLO Nc1cnn(CCF)c1C(=O)NCC[NH+]1CCOCC1 ZINC000685936385 545082805 /nfs/dbraw/zinc/08/28/05/545082805.db2.gz VCVJDXHGKZGCGD-UHFFFAOYSA-N 1 2 285.323 -0.503 40 0 CBABLO O=CN(CCCn1cc[nH+]c1)[C@H]1CCS(=O)(=O)C1 ZINC000217396922 567168904 /nfs/dbraw/zinc/16/89/04/567168904.db2.gz YVIIQQLHYYLDDH-NSHDSACASA-N 1 2 271.342 -0.081 40 0 CBABLO COCC(=O)N1Cc2c[nH+]cn2[C@H](C(=O)NCC2CC2)C1 ZINC000585095879 570251782 /nfs/dbraw/zinc/25/17/82/570251782.db2.gz RGOLXJLWADZMGU-LBPRGKRZSA-N 1 2 292.339 -0.061 40 0 CBABLO CNC(=O)CN1CCO[C@H]2C[N@H+](Cc3ccco3)C[C@H]21 ZINC000096054319 185076687 /nfs/dbraw/zinc/07/66/87/185076687.db2.gz RXPLKEUVUXNWPD-OLZOCXBDSA-N 1 2 279.340 -0.089 40 0 CBABLO CNC(=O)CN1CCO[C@H]2C[N@@H+](Cc3ccco3)C[C@H]21 ZINC000096054319 185076688 /nfs/dbraw/zinc/07/66/88/185076688.db2.gz RXPLKEUVUXNWPD-OLZOCXBDSA-N 1 2 279.340 -0.089 40 0 CBABLO CCNc1nc(N[C@@H](N)NOC)nc(NC(C)C)[nH+]1 ZINC000004648193 351321283 /nfs/dbraw/zinc/32/12/83/351321283.db2.gz CXGUWRWGRWRCKK-SSDOTTSWSA-N 1 2 270.341 -0.071 40 0 CBABLO O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1CC[NH+]1CCOCC1 ZINC000017130599 351346662 /nfs/dbraw/zinc/34/66/62/351346662.db2.gz ZWVVFZXPLQRADA-BKUVIOGVSA-N 1 2 278.308 -0.743 40 0 CBABLO CC(C)(C[NH+]1CCOCC1)NC(=O)c1nonc1N ZINC000019084980 351349095 /nfs/dbraw/zinc/34/90/95/351349095.db2.gz JFLLLSCFBFGVKB-UHFFFAOYSA-N 1 2 269.305 -0.508 40 0 CBABLO CNC(=O)[C@]1(C)C[N@H+](Cc2cnn(C)c2)CCO1 ZINC000019746869 351351600 /nfs/dbraw/zinc/35/16/00/351351600.db2.gz QWOLRUPVATXQOC-LBPRGKRZSA-N 1 2 252.318 -0.243 40 0 CBABLO CNC(=O)[C@]1(C)C[N@@H+](Cc2cnn(C)c2)CCO1 ZINC000019746869 351351605 /nfs/dbraw/zinc/35/16/05/351351605.db2.gz QWOLRUPVATXQOC-LBPRGKRZSA-N 1 2 252.318 -0.243 40 0 CBABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@@](C)(C(N)=O)C1 ZINC000019746850 351351993 /nfs/dbraw/zinc/35/19/93/351351993.db2.gz YTAUUDHEMGEDMX-GFCCVEGCSA-N 1 2 252.318 -0.195 40 0 CBABLO Cc1nn(C)cc1C[N@H+]1CCO[C@@](C)(C(N)=O)C1 ZINC000019746850 351351995 /nfs/dbraw/zinc/35/19/95/351351995.db2.gz YTAUUDHEMGEDMX-GFCCVEGCSA-N 1 2 252.318 -0.195 40 0 CBABLO CNC(=O)[C@@]1(C)C[N@H+](Cc2cnn(C)c2)CCO1 ZINC000019746868 351352447 /nfs/dbraw/zinc/35/24/47/351352447.db2.gz QWOLRUPVATXQOC-GFCCVEGCSA-N 1 2 252.318 -0.243 40 0 CBABLO CNC(=O)[C@@]1(C)C[N@@H+](Cc2cnn(C)c2)CCO1 ZINC000019746868 351352452 /nfs/dbraw/zinc/35/24/52/351352452.db2.gz QWOLRUPVATXQOC-GFCCVEGCSA-N 1 2 252.318 -0.243 40 0 CBABLO Cn1ncc(N)c1C(=O)NCC[NH+]1CCOCC1 ZINC000087871566 351723387 /nfs/dbraw/zinc/72/33/87/351723387.db2.gz WKMWWMTVXTVKDR-UHFFFAOYSA-N 1 2 253.306 -0.936 40 0 CBABLO O=C(CO)N1CCCn2c(C[NH+]3CCCC3)nnc2C1 ZINC000096259716 351775084 /nfs/dbraw/zinc/77/50/84/351775084.db2.gz ZVSIPESPOSZNOR-UHFFFAOYSA-N 1 2 279.344 -0.402 40 0 CBABLO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000100497995 351781019 /nfs/dbraw/zinc/78/10/19/351781019.db2.gz MILPHAOZYPOIGQ-KYXWUPHJSA-N 1 2 268.317 -0.199 40 0 CBABLO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000100497995 351781022 /nfs/dbraw/zinc/78/10/22/351781022.db2.gz MILPHAOZYPOIGQ-KYXWUPHJSA-N 1 2 268.317 -0.199 40 0 CBABLO OCCOCc1nnn2c1C[N@@H+]([C@@H]1CCOC1)CCC2 ZINC000096256065 351774847 /nfs/dbraw/zinc/77/48/47/351774847.db2.gz JXIVPEUSQYRUIV-LLVKDONJSA-N 1 2 282.344 -0.218 40 0 CBABLO OCCOCc1nnn2c1C[N@H+]([C@@H]1CCOC1)CCC2 ZINC000096256065 351774850 /nfs/dbraw/zinc/77/48/50/351774850.db2.gz JXIVPEUSQYRUIV-LLVKDONJSA-N 1 2 282.344 -0.218 40 0 CBABLO Cc1cc(CN2CC[NH+](CCS(N)(=O)=O)CC2)no1 ZINC000118888389 351829608 /nfs/dbraw/zinc/82/96/08/351829608.db2.gz SMGSSBAIXHAVNA-UHFFFAOYSA-N 1 2 288.373 -0.611 40 0 CBABLO COc1ncc(C[NH2+][C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cn1 ZINC000218761480 352235751 /nfs/dbraw/zinc/23/57/51/352235751.db2.gz XMFRVXMRPWHRDC-SNVBAGLBSA-N 1 2 277.284 -0.006 40 0 CBABLO C[NH+]1CCN(S(=O)(=O)c2ccc(N)nc2)CC1 ZINC000039771370 372760579 /nfs/dbraw/zinc/76/05/79/372760579.db2.gz FLMWWFJLJBPCHY-UHFFFAOYSA-N 1 2 256.331 -0.400 40 0 CBABLO Cc1nc(CCC(N)=O)cc([C@H]2CCC[N@@H+]2CC(N)=O)n1 ZINC000257213404 190013316 /nfs/dbraw/zinc/01/33/16/190013316.db2.gz CHLHTXODQUEMSZ-GFCCVEGCSA-N 1 2 291.355 -0.175 40 0 CBABLO Cc1nc(CCC(N)=O)cc([C@H]2CCC[N@H+]2CC(N)=O)n1 ZINC000257213404 190013317 /nfs/dbraw/zinc/01/33/17/190013317.db2.gz CHLHTXODQUEMSZ-GFCCVEGCSA-N 1 2 291.355 -0.175 40 0 CBABLO CNC(=O)[C@@H]1C[N@H+](C)CCN1C(=O)c1cnc(C)cn1 ZINC000257257642 190021758 /nfs/dbraw/zinc/02/17/58/190021758.db2.gz KQMQUOAETOHQIS-NSHDSACASA-N 1 2 277.328 -0.713 40 0 CBABLO CNC(=O)[C@@H]1C[N@@H+](C)CCN1C(=O)c1cnc(C)cn1 ZINC000257257642 190021759 /nfs/dbraw/zinc/02/17/59/190021759.db2.gz KQMQUOAETOHQIS-NSHDSACASA-N 1 2 277.328 -0.713 40 0 CBABLO CS(=O)(=O)N[C@@H]1C[N@H+](Cc2ccccn2)C[C@H]1O ZINC000257277056 190025496 /nfs/dbraw/zinc/02/54/96/190025496.db2.gz NWGPPMASWYXQPK-GHMZBOCLSA-N 1 2 271.342 -0.824 40 0 CBABLO CS(=O)(=O)N[C@@H]1C[N@@H+](Cc2ccccn2)C[C@H]1O ZINC000257277056 190025497 /nfs/dbraw/zinc/02/54/97/190025497.db2.gz NWGPPMASWYXQPK-GHMZBOCLSA-N 1 2 271.342 -0.824 40 0 CBABLO C[C@]1(C(=O)N2CCOCC2)CN(Cc2c[nH+]c[nH]2)CCO1 ZINC000257312279 190031809 /nfs/dbraw/zinc/03/18/09/190031809.db2.gz UNEMHLHSVCCVJS-CQSZACIVSA-N 1 2 294.355 -0.141 40 0 CBABLO C[C@]1(C(=O)N2CCOCC2)CN(Cc2c[nH]c[nH+]2)CCO1 ZINC000257312279 190031810 /nfs/dbraw/zinc/03/18/10/190031810.db2.gz UNEMHLHSVCCVJS-CQSZACIVSA-N 1 2 294.355 -0.141 40 0 CBABLO CNC(=O)[C@H]1CN(C(=O)COc2ccccc2F)CC[NH2+]1 ZINC000257302069 190030246 /nfs/dbraw/zinc/03/02/46/190030246.db2.gz SBHMICQLSNGOMC-LLVKDONJSA-N 1 2 295.314 -0.249 40 0 CBABLO C[NH+]1CCC(C(=O)N2CCO[C@@](C)(C(N)=O)C2)CC1 ZINC000257325149 190034000 /nfs/dbraw/zinc/03/40/00/190034000.db2.gz WRRQKIRCAMAVJK-CYBMUJFWSA-N 1 2 269.345 -0.569 40 0 CBABLO CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000004899806 170038165 /nfs/dbraw/zinc/03/81/65/170038165.db2.gz BNQVUHQWZGTIBX-IUCAKERBSA-N 1 2 254.290 -0.495 40 0 endogenous,in-man CBABLO CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000004899806 170038166 /nfs/dbraw/zinc/03/81/66/170038166.db2.gz BNQVUHQWZGTIBX-IUCAKERBSA-N 1 2 254.290 -0.495 40 0 endogenous,in-man CBABLO Cc1nnc(SCC(=O)N2CC[NH+](C)CC2)n1N ZINC000028324368 171556507 /nfs/dbraw/zinc/55/65/07/171556507.db2.gz TZNSFAWOQXNOAP-UHFFFAOYSA-N 1 2 270.362 -0.834 40 0 CBABLO C[NH+]1CCN(C(=O)[C@@H]2CN(c3ncccn3)CCO2)CC1 ZINC000072355740 176375099 /nfs/dbraw/zinc/37/50/99/176375099.db2.gz DKGGOLGGESLWIL-LBPRGKRZSA-N 1 2 291.355 -0.544 40 0 CBABLO Cc1nccc(C[N@@H+]2CCO[C@@](C)(C(N)=O)C2)n1 ZINC000072379735 176386661 /nfs/dbraw/zinc/38/66/61/176386661.db2.gz LTHWILRMXSHWEI-GFCCVEGCSA-N 1 2 250.302 -0.139 40 0 CBABLO Cc1nccc(C[N@H+]2CCO[C@@](C)(C(N)=O)C2)n1 ZINC000072379735 176386663 /nfs/dbraw/zinc/38/66/63/176386663.db2.gz LTHWILRMXSHWEI-GFCCVEGCSA-N 1 2 250.302 -0.139 40 0 CBABLO C[C@@]1(C(=O)N2CCOCC2)CN(Cc2[nH]cc[nH+]2)CCO1 ZINC000072379808 176386711 /nfs/dbraw/zinc/38/67/11/176386711.db2.gz HZTIRBZTEODIII-AWEZNQCLSA-N 1 2 294.355 -0.141 40 0 CBABLO CS(=O)(=O)C1(c2noc(C[NH3+])n2)CCOCC1 ZINC000096524320 419472239 /nfs/dbraw/zinc/47/22/39/419472239.db2.gz WTLNBHKGXMEPLE-UHFFFAOYSA-N 1 2 261.303 -0.421 40 0 CBABLO C[N@@H+]1CCCN(S(=O)(=O)c2cnc(N)s2)CC1 ZINC000409426986 420235806 /nfs/dbraw/zinc/23/58/06/420235806.db2.gz SYQJJBOLYBJEOF-UHFFFAOYSA-N 1 2 276.387 0.052 40 0 CBABLO C[N@H+]1CCCN(S(=O)(=O)c2cnc(N)s2)CC1 ZINC000409426986 420235809 /nfs/dbraw/zinc/23/58/09/420235809.db2.gz SYQJJBOLYBJEOF-UHFFFAOYSA-N 1 2 276.387 0.052 40 0 CBABLO CC1(C)CNC(=O)[C@](C)([C@]2(C)[NH2+]C(C)(C)CNC2=O)N1 ZINC000019364881 281278651 /nfs/dbraw/zinc/27/86/51/281278651.db2.gz VAUGYZMQVRFLMA-ZIAGYGMSSA-N 1 2 282.388 -0.500 40 0 CBABLO CC[NH+](CC)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000001692177 351305735 /nfs/dbraw/zinc/30/57/35/351305735.db2.gz XEWDGMXTXGPDQP-UHFFFAOYSA-N 1 2 279.344 -0.188 40 0 CBABLO C[C@H]1CC(=O)N=C(SCC(=O)N2CC[NH+](C)CC2)N1 ZINC000019141977 351349578 /nfs/dbraw/zinc/34/95/78/351349578.db2.gz WLFUTHRONLBOQI-VIFPVBQESA-N 1 2 284.385 -0.242 40 0 CBABLO COC(=O)C[N@@H+]1[C@H]2CC(O)C[C@@H]1CC(C(=O)OC)C2 ZINC000087492919 351721822 /nfs/dbraw/zinc/72/18/22/351721822.db2.gz NFNRIFFHIZTOMV-GGWWSXTCSA-N 1 2 271.313 -0.064 40 0 CBABLO COC(=O)C[N@H+]1[C@H]2CC(O)C[C@@H]1CC(C(=O)OC)C2 ZINC000087492919 351721823 /nfs/dbraw/zinc/72/18/23/351721823.db2.gz NFNRIFFHIZTOMV-GGWWSXTCSA-N 1 2 271.313 -0.064 40 0 CBABLO NC(=O)N1Cc2[nH+]ccn2C[C@H](Cn2cncn2)C1 ZINC000096188667 351772961 /nfs/dbraw/zinc/77/29/61/351772961.db2.gz UUVHXMDTTFVUQT-VIFPVBQESA-N 1 2 261.289 -0.315 40 0 CBABLO COC[C@@H]1Cn2c[nH+]cc2CN(S(=O)(=O)N(C)C)C1 ZINC000096206518 351773428 /nfs/dbraw/zinc/77/34/28/351773428.db2.gz MIMXXHXCWMYSQW-SNVBAGLBSA-N 1 2 288.373 -0.232 40 0 CBABLO Cn1cc(C[N@@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cn1 ZINC000096250910 351774133 /nfs/dbraw/zinc/77/41/33/351774133.db2.gz PDWVIHVYRURLNL-MNOVXSKESA-N 1 2 270.358 -0.504 40 0 CBABLO Cn1cc(C[N@H+]2C[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cn1 ZINC000096250910 351774135 /nfs/dbraw/zinc/77/41/35/351774135.db2.gz PDWVIHVYRURLNL-MNOVXSKESA-N 1 2 270.358 -0.504 40 0 CBABLO COCC(=O)N1CC[N@@H+]2[C@@H](C1)CN(C(C)=O)CC2(C)C ZINC000253405428 352382437 /nfs/dbraw/zinc/38/24/37/352382437.db2.gz SINKPPYBLYUOAM-LBPRGKRZSA-N 1 2 283.372 -0.214 40 0 biogenic,in-vitro CBABLO COCC(=O)N1CC[N@H+]2[C@@H](C1)CN(C(C)=O)CC2(C)C ZINC000253405428 352382440 /nfs/dbraw/zinc/38/24/40/352382440.db2.gz SINKPPYBLYUOAM-LBPRGKRZSA-N 1 2 283.372 -0.214 40 0 biogenic,in-vitro CBABLO COC(=O)C[N@@H+]1[C@H]2C[C@H](O)C[C@@H]1C[C@H](C(=O)OC)C2 ZINC000263584230 352444343 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COCCN1C(=O)CO[C@H]2C[N@@H+](Cc3c[nH]nc3C)C[C@@H]21 ZINC000257248673 190019762 /nfs/dbraw/zinc/01/97/62/190019762.db2.gz JESPAVIFNMRVGF-STQMWFEESA-N 1 2 294.355 -0.224 40 0 CBABLO COCCN1C(=O)CO[C@H]2C[N@H+](Cc3c[nH]nc3C)C[C@@H]21 ZINC000257248673 190019763 /nfs/dbraw/zinc/01/97/63/190019763.db2.gz JESPAVIFNMRVGF-STQMWFEESA-N 1 2 294.355 -0.224 40 0 CBABLO CC(=O)N1CC[NH2+][C@@H](C(=O)NCCc2ccccn2)C1 ZINC000257249662 190020036 /nfs/dbraw/zinc/02/00/36/190020036.db2.gz JJGSIVIQUCGMNV-CYBMUJFWSA-N 1 2 276.340 -0.439 40 0 CBABLO CCCn1cc[nH+]c1CN1C[C@@H](O)[C@H](NC(=O)COC)C1 ZINC000257265711 190023351 /nfs/dbraw/zinc/02/33/51/190023351.db2.gz LZZIGBQPADRUIJ-VXGBXAGGSA-N 1 2 296.371 -0.399 40 0 CBABLO CNC(=O)[C@H]1CN(C(C)=O)CC[N@H+](Cc2nccn2C)C1 ZINC000257268844 190024005 /nfs/dbraw/zinc/02/40/05/190024005.db2.gz MNLTZTLEMHGXBZ-GFCCVEGCSA-N 1 2 293.371 -0.554 40 0 CBABLO CNC(=O)[C@H]1CN(C(C)=O)CC[N@@H+](Cc2nccn2C)C1 ZINC000257268844 190024006 /nfs/dbraw/zinc/02/40/06/190024006.db2.gz MNLTZTLEMHGXBZ-GFCCVEGCSA-N 1 2 293.371 -0.554 40 0 CBABLO CNC(=O)[C@@H]1CN(Cc2[nH+]ccn2C)CCN(C(C)=O)C1 ZINC000257268844 190024007 /nfs/dbraw/zinc/02/40/07/190024007.db2.gz MNLTZTLEMHGXBZ-GFCCVEGCSA-N 1 2 293.371 -0.554 40 0 CBABLO NC(=O)[C@H]1CN(C(=O)CCc2ccccc2)CC[NH2+]1 ZINC000257256542 190021433 /nfs/dbraw/zinc/02/14/33/190021433.db2.gz KLYBRKOWYHYWJX-GFCCVEGCSA-N 1 2 261.325 -0.095 40 0 CBABLO CNC(=O)[C@@]1(C)C[N@H+](CC(=O)N2CCCCC2)CCO1 ZINC000257260763 190022429 /nfs/dbraw/zinc/02/24/29/190022429.db2.gz LEFUXUIBTINXAJ-CQSZACIVSA-N 1 2 283.372 -0.164 40 0 CBABLO CNC(=O)[C@@]1(C)C[N@@H+](CC(=O)N2CCCCC2)CCO1 ZINC000257260763 190022430 /nfs/dbraw/zinc/02/24/30/190022430.db2.gz LEFUXUIBTINXAJ-CQSZACIVSA-N 1 2 283.372 -0.164 40 0 CBABLO O=C(CCCn1cc[nH+]c1)N1C[C@@H]2NC(=O)CO[C@H]2C1 ZINC000257319866 190033488 /nfs/dbraw/zinc/03/34/88/190033488.db2.gz VUJFVZGMQPKMDE-QWRGUYRKSA-N 1 2 278.312 -0.611 40 0 CBABLO COc1ncc(C[N@@H+]2CC[C@H]3OCC(=O)N(C)[C@H]3C2)cn1 ZINC000257320598 190033663 /nfs/dbraw/zinc/03/36/63/190033663.db2.gz VXNKNGAUQICCCE-NWDGAFQWSA-N 1 2 292.339 -0.083 40 0 CBABLO COc1ncc(C[N@H+]2CC[C@H]3OCC(=O)N(C)[C@H]3C2)cn1 ZINC000257320598 190033664 /nfs/dbraw/zinc/03/36/64/190033664.db2.gz VXNKNGAUQICCCE-NWDGAFQWSA-N 1 2 292.339 -0.083 40 0 CBABLO CCS(=O)(=O)NC[C@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257331005 190035530 /nfs/dbraw/zinc/03/55/30/190035530.db2.gz XQZIFSNZQRMFGY-GFCCVEGCSA-N 1 2 285.369 -0.038 40 0 CBABLO Cn1cc(C[C@H]2[C@H]([NH+]3CCOCC3)CCN2C(N)=O)cn1 ZINC000096200966 256820480 /nfs/dbraw/zinc/82/04/80/256820480.db2.gz NLEMXRIDZUAURJ-OLZOCXBDSA-N 1 2 293.371 -0.184 40 0 CBABLO CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000004899611 170037711 /nfs/dbraw/zinc/03/77/11/170037711.db2.gz MWAYJIAKVUBKKP-IUCAKERBSA-N 1 2 286.357 -0.398 40 0 endogenous,in-man CBABLO CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000004899611 170037712 /nfs/dbraw/zinc/03/77/12/170037712.db2.gz MWAYJIAKVUBKKP-IUCAKERBSA-N 1 2 286.357 -0.398 40 0 endogenous,in-man CBABLO OC[C@@H]1O[C@@H](n2c[nH+]c3c2CCCC3)[C@@H](O)[C@@H]1O ZINC000005386033 170093226 /nfs/dbraw/zinc/09/32/26/170093226.db2.gz LXNGSSVVNBOLTH-WHOHXGKFSA-N 1 2 254.286 -0.627 40 0 CBABLO NC(N)=C1CN(CCc2c[nH+]c[nH]2)C(=O)NC1=O ZINC000005724340 170133245 /nfs/dbraw/zinc/13/32/45/170133245.db2.gz XIOMHZQVNWZDNE-SSDOTTSWSA-N 1 2 250.262 -0.944 40 0 CBABLO NC(N)=C1CN(CCc2c[nH]c[nH+]2)C(=O)NC1=O ZINC000005724340 170133246 /nfs/dbraw/zinc/13/32/46/170133246.db2.gz XIOMHZQVNWZDNE-SSDOTTSWSA-N 1 2 250.262 -0.944 40 0 CBABLO CC1(C)O[C@H]2O[C@H](C[NH+]3CCOCC3)[C@H](O)[C@H]2O1 ZINC000034781527 171866656 /nfs/dbraw/zinc/86/66/56/171866656.db2.gz HILJIAJPYYQBKT-LMLFDSFASA-N 1 2 259.302 -0.444 40 0 CBABLO C[N@@H+]1CCO[C@@H](c2cncc(CCC(N)=O)n2)C1 ZINC000072379104 176385551 /nfs/dbraw/zinc/38/55/51/176385551.db2.gz PWWOIFMQZNCYPM-LLVKDONJSA-N 1 2 250.302 -0.102 40 0 CBABLO C[N@H+]1CCO[C@@H](c2cncc(CCC(N)=O)n2)C1 ZINC000072379104 176385552 /nfs/dbraw/zinc/38/55/52/176385552.db2.gz PWWOIFMQZNCYPM-LLVKDONJSA-N 1 2 250.302 -0.102 40 0 CBABLO COCCN1C[C@H]2CN(Cc3[nH]cc[nH+]3)CCN2C1=O ZINC000077266973 177247220 /nfs/dbraw/zinc/24/72/20/177247220.db2.gz XEGXMWAEXJLDLD-LLVKDONJSA-N 1 2 279.344 -0.022 40 0 biogenic,in-vitro CBABLO CCc1nnc(SCC(=O)N2CC[NH+](C)CC2)n1N ZINC000028324373 544417780 /nfs/dbraw/zinc/41/77/80/544417780.db2.gz UHKJMAYAKUHUBJ-UHFFFAOYSA-N 1 2 284.389 -0.580 40 0 CBABLO O=C(NC1CCC1)N[C@H]1CO[C@@H](C[NH+]2CCOCC2)[C@@H]1O ZINC000514288645 420358240 /nfs/dbraw/zinc/35/82/40/420358240.db2.gz JSWWKBZWFLLAIT-RWMBFGLXSA-N 1 2 299.371 -0.701 40 0 biogenic,in-vitro CBABLO COCC[N@@H+]1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21 ZINC000096081683 185090986 /nfs/dbraw/zinc/09/09/86/185090986.db2.gz DRTLTURZHJGXPE-KGLIPLIRSA-N 1 2 280.372 -0.049 40 0 CBABLO COCC[N@H+]1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21 ZINC000096081683 185090987 /nfs/dbraw/zinc/09/09/87/185090987.db2.gz DRTLTURZHJGXPE-KGLIPLIRSA-N 1 2 280.372 -0.049 40 0 CBABLO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000001589379 351304615 /nfs/dbraw/zinc/30/46/15/351304615.db2.gz XWOBNBRUDDUEEY-UWVGGRQHSA-N 1 2 268.317 -0.105 40 0 endogenous,in-man CBABLO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000001589379 351304621 /nfs/dbraw/zinc/30/46/21/351304621.db2.gz XWOBNBRUDDUEEY-UWVGGRQHSA-N 1 2 268.317 -0.105 40 0 endogenous,in-man CBABLO OC[C@@H]1O[C@@H](n2ccc3c[nH+]cnc32)[C@H](O)[C@@H]1O ZINC000004963965 351322675 /nfs/dbraw/zinc/32/26/75/351322675.db2.gz AAVNIPCGOZFQJG-YSSBGUOXSA-N 1 2 251.242 -0.957 40 0 CBABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@](C)(C(N)=O)C1 ZINC000019746851 351351756 /nfs/dbraw/zinc/35/17/56/351351756.db2.gz YTAUUDHEMGEDMX-LBPRGKRZSA-N 1 2 252.318 -0.195 40 0 CBABLO Cc1nn(C)cc1C[N@H+]1CCO[C@](C)(C(N)=O)C1 ZINC000019746851 351351759 /nfs/dbraw/zinc/35/17/59/351351759.db2.gz YTAUUDHEMGEDMX-LBPRGKRZSA-N 1 2 252.318 -0.195 40 0 CBABLO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000100497997 351780739 /nfs/dbraw/zinc/78/07/39/351780739.db2.gz MILPHAOZYPOIGQ-JLIMGVALSA-N 1 2 268.317 -0.199 40 0 CBABLO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000100497997 351780741 /nfs/dbraw/zinc/78/07/41/351780741.db2.gz MILPHAOZYPOIGQ-JLIMGVALSA-N 1 2 268.317 -0.199 40 0 CBABLO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000100497994 351780868 /nfs/dbraw/zinc/78/08/68/351780868.db2.gz MILPHAOZYPOIGQ-JXUBOQSCSA-N 1 2 268.317 -0.199 40 0 CBABLO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000100497994 351780872 /nfs/dbraw/zinc/78/08/72/351780872.db2.gz MILPHAOZYPOIGQ-JXUBOQSCSA-N 1 2 268.317 -0.199 40 0 CBABLO CS(=O)(=O)N1CCc2[nH+]cc(Cn3cccn3)n2CC1 ZINC000096196973 351772736 /nfs/dbraw/zinc/77/27/36/351772736.db2.gz RRTDUJZVRLPYOZ-UHFFFAOYSA-N 1 2 295.368 -0.054 40 0 CBABLO OCC[N@@H+]1CCO[C@]2(C1)COCCN(c1ncccn1)C2 ZINC000096229562 351774182 /nfs/dbraw/zinc/77/41/82/351774182.db2.gz NDHHTLMSYOECMN-AWEZNQCLSA-N 1 2 294.355 -0.624 40 0 CBABLO OCC[N@H+]1CCO[C@]2(C1)COCCN(c1ncccn1)C2 ZINC000096229562 351774183 /nfs/dbraw/zinc/77/41/83/351774183.db2.gz NDHHTLMSYOECMN-AWEZNQCLSA-N 1 2 294.355 -0.624 40 0 CBABLO C[N@@H+]1CCNC(=O)C12CCN(c1nncs1)CC2 ZINC000096230414 351774215 /nfs/dbraw/zinc/77/42/15/351774215.db2.gz MUMLSLAUQJYVPT-UHFFFAOYSA-N 1 2 267.358 -0.061 40 0 CBABLO C[N@H+]1CCNC(=O)C12CCN(c1nncs1)CC2 ZINC000096230414 351774216 /nfs/dbraw/zinc/77/42/16/351774216.db2.gz MUMLSLAUQJYVPT-UHFFFAOYSA-N 1 2 267.358 -0.061 40 0 CBABLO C[NH+]1CCN(C(=O)c2cc(N3CCOCC3)on2)CC1 ZINC000224078728 352245577 /nfs/dbraw/zinc/24/55/77/352245577.db2.gz DCTKKZXLZPLNNR-UHFFFAOYSA-N 1 2 280.328 -0.101 40 0 CBABLO Cc1ccc(C[N@H+](CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575422281 354935929 /nfs/dbraw/zinc/93/59/29/354935929.db2.gz UOBZBTQYBYNEAN-ZIAGYGMSSA-N 1 2 299.392 -0.053 40 0 CBABLO Cc1ccc(C[N@@H+](CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575422281 354935932 /nfs/dbraw/zinc/93/59/32/354935932.db2.gz UOBZBTQYBYNEAN-ZIAGYGMSSA-N 1 2 299.392 -0.053 40 0 CBABLO CC(=O)NC[C@]1(O)C[N@H+](Cc2nccn2C(C)C)C[C@H]1O ZINC000585261369 355046359 /nfs/dbraw/zinc/04/63/59/355046359.db2.gz ZSMGSEKTUUJMGD-OCCSQVGLSA-N 1 2 296.371 -0.492 40 0 CBABLO CC(=O)NC[C@]1(O)C[N@@H+](Cc2nccn2C(C)C)C[C@H]1O ZINC000585261369 355046364 /nfs/dbraw/zinc/04/63/64/355046364.db2.gz ZSMGSEKTUUJMGD-OCCSQVGLSA-N 1 2 296.371 -0.492 40 0 CBABLO CC(=O)NC[C@]1(O)CN(Cc2[nH+]ccn2C(C)C)C[C@H]1O ZINC000585261369 355046365 /nfs/dbraw/zinc/04/63/65/355046365.db2.gz ZSMGSEKTUUJMGD-OCCSQVGLSA-N 1 2 296.371 -0.492 40 0 CBABLO CC(C)NC(=O)N[C@H]1CO[C@@H](C[NH+]2CCOCC2)[C@@H]1O ZINC000514289696 373755958 /nfs/dbraw/zinc/75/59/58/373755958.db2.gz YLWLOAUHEUQMPD-SDDRHHMPSA-N 1 2 287.360 -0.846 40 0 biogenic,in-vitro CBABLO O=C(c1cccnc1)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257236189 190017539 /nfs/dbraw/zinc/01/75/39/190017539.db2.gz HBCWOYAHPLZESL-CHWSQXEVSA-N 1 2 277.324 -0.401 40 0 CBABLO CNC(=O)[C@@H]1CN(C(=O)c2sc(C)nc2C)CC[NH2+]1 ZINC000257278161 190025154 /nfs/dbraw/zinc/02/51/54/190025154.db2.gz OBBPDBCMXSDRLY-VIFPVBQESA-N 1 2 282.369 -0.080 40 0 CBABLO COc1ncc(C[N@@H+]2CC[C@@H]3OCC(=O)N(C)[C@H]3C2)cn1 ZINC000257320599 190033826 /nfs/dbraw/zinc/03/38/26/190033826.db2.gz VXNKNGAUQICCCE-RYUDHWBXSA-N 1 2 292.339 -0.083 40 0 CBABLO COc1ncc(C[N@H+]2CC[C@@H]3OCC(=O)N(C)[C@H]3C2)cn1 ZINC000257320599 190033827 /nfs/dbraw/zinc/03/38/27/190033827.db2.gz VXNKNGAUQICCCE-RYUDHWBXSA-N 1 2 292.339 -0.083 40 0 CBABLO C[N@@H+]1CCN(C(=O)CC2(O)CCCCC2)C[C@H](C(N)=O)C1 ZINC000257326340 190034379 /nfs/dbraw/zinc/03/43/79/190034379.db2.gz WWVYWLPZTDXMER-GFCCVEGCSA-N 1 2 297.399 -0.053 40 0 CBABLO C[N@H+]1CCN(C(=O)CC2(O)CCCCC2)C[C@H](C(N)=O)C1 ZINC000257326340 190034380 /nfs/dbraw/zinc/03/43/80/190034380.db2.gz WWVYWLPZTDXMER-GFCCVEGCSA-N 1 2 297.399 -0.053 40 0 CBABLO CCS(=O)(=O)NC[C@@]1(O)CCN(c2cccc[nH+]2)C1 ZINC000257331006 190035307 /nfs/dbraw/zinc/03/53/07/190035307.db2.gz 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Cc1cc(N2CC[N@H+](C)[C@@H](C(=O)N(C)C)C2)ncn1 ZINC000247994439 334292858 /nfs/dbraw/zinc/29/28/58/334292858.db2.gz MFAQUGZLQFWTFQ-LLVKDONJSA-N 1 2 263.345 -0.006 40 0 CBABLO Cc1cc(N2CC[N@@H+](C)[C@@H](C(=O)N(C)C)C2)ncn1 ZINC000247994439 334292859 /nfs/dbraw/zinc/29/28/59/334292859.db2.gz MFAQUGZLQFWTFQ-LLVKDONJSA-N 1 2 263.345 -0.006 40 0 CBABLO CC(C)NC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc[nH+]c2)[C@H]1O ZINC000952844818 790934287 /nfs/dbraw/zinc/93/42/87/790934287.db2.gz LNDPJNJZMAGULR-PZWNZHSQSA-N 1 2 296.327 -0.384 40 0 biogenic,in-vitro CBABLO CNC(=O)CN1CCO[C@H]2C[N@H+](Cc3ccccn3)C[C@H]21 ZINC000096054324 185076390 /nfs/dbraw/zinc/07/63/90/185076390.db2.gz MQLTZFLRZYTSNP-KGLIPLIRSA-N 1 2 290.367 -0.287 40 0 CBABLO CNC(=O)CN1CCO[C@H]2C[N@@H+](Cc3ccccn3)C[C@H]21 ZINC000096054324 185076392 /nfs/dbraw/zinc/07/63/92/185076392.db2.gz MQLTZFLRZYTSNP-KGLIPLIRSA-N 1 2 290.367 -0.287 40 0 CBABLO Cc1cc(CNC(=O)C[C@H]2C(=O)NCC[N@H+]2C)[nH]n1 ZINC000019566688 351350173 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CNC(=O)[C@@H]1C[N@H+](C)CCN1S(=O)(=O)c1ccccc1 ZINC000257258073 190021537 /nfs/dbraw/zinc/02/15/37/190021537.db2.gz KSIBWCNQHXFAEY-LBPRGKRZSA-N 1 2 297.380 -0.263 40 0 CBABLO CNC(=O)[C@@H]1C[N@@H+](C)CCN1S(=O)(=O)c1ccccc1 ZINC000257258073 190021538 /nfs/dbraw/zinc/02/15/38/190021538.db2.gz KSIBWCNQHXFAEY-LBPRGKRZSA-N 1 2 297.380 -0.263 40 0 CBABLO CNC(=O)[C@H]1C[N@H+](Cc2cnn(C)c2)CCN1C ZINC000257262916 190022564 /nfs/dbraw/zinc/02/25/64/190022564.db2.gz LNPXJZQLZLIHQR-LLVKDONJSA-N 1 2 251.334 -0.718 40 0 CBABLO CNC(=O)[C@H]1C[N@@H+](Cc2cnn(C)c2)CCN1C ZINC000257262916 190022565 /nfs/dbraw/zinc/02/25/65/190022565.db2.gz LNPXJZQLZLIHQR-LLVKDONJSA-N 1 2 251.334 -0.718 40 0 CBABLO CN(C)C(=O)[C@H]1C[N@H+](C)CCN1C(=O)c1cccnc1 ZINC000257322891 190034343 /nfs/dbraw/zinc/03/43/43/190034343.db2.gz WHVVJRPUDMNRAY-GFCCVEGCSA-N 1 2 276.340 -0.074 40 0 CBABLO CN(C)C(=O)[C@H]1C[N@@H+](C)CCN1C(=O)c1cccnc1 ZINC000257322891 190034344 /nfs/dbraw/zinc/03/43/44/190034344.db2.gz WHVVJRPUDMNRAY-GFCCVEGCSA-N 1 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/nfs/dbraw/zinc/38/59/86/352385986.db2.gz OOIUAMYJXLBWBC-WDEREUQCSA-N 1 2 250.302 -0.193 40 0 CBABLO COC(=O)[C@H]1Nc2cc(Br)ccc2C1=[NH2+] ZINC000409419427 353926994 /nfs/dbraw/zinc/92/69/94/353926994.db2.gz CURYXTCJTRMQKM-VIFPVBQESA-N 1 2 269.098 -0.309 40 0 CBABLO COC(=O)C1Nc2cc(Br)ccc2C1=[NH2+] ZINC000409419427 353926999 /nfs/dbraw/zinc/92/69/99/353926999.db2.gz CURYXTCJTRMQKM-VIFPVBQESA-N 1 2 269.098 -0.309 40 0 CBABLO CO[C@@H]1COC[C@@H]([N@H+](C)Cc2cn(C)cn2)[C@@H]1O ZINC000585290450 355048054 /nfs/dbraw/zinc/04/80/54/355048054.db2.gz DCQSJZCCAUXZSF-UTUOFQBUSA-N 1 2 255.318 -0.373 40 0 CBABLO CO[C@@H]1COC[C@@H]([N@@H+](C)Cc2cn(C)cn2)[C@@H]1O ZINC000585290450 355048056 /nfs/dbraw/zinc/04/80/56/355048056.db2.gz DCQSJZCCAUXZSF-UTUOFQBUSA-N 1 2 255.318 -0.373 40 0 CBABLO O[C@@H]1COC[C@@H]([NH+]2CCN(Cc3ccoc3)CC2)[C@@H]1O ZINC000585290438 355048329 /nfs/dbraw/zinc/04/83/29/355048329.db2.gz CQYBATGSEJFXTN-MCIONIFRSA-N 1 2 282.340 -0.482 40 0 CBABLO O[C@@H]1COC[C@@H](N2CC[NH+](Cc3ccoc3)CC2)[C@@H]1O ZINC000585290438 355048333 /nfs/dbraw/zinc/04/83/33/355048333.db2.gz CQYBATGSEJFXTN-MCIONIFRSA-N 1 2 282.340 -0.482 40 0 CBABLO CCC(=O)N1CCO[C@]2(C1)COCC[N@H+](CC(=O)NC)C2 ZINC000096076661 372776454 /nfs/dbraw/zinc/77/64/54/372776454.db2.gz VAJYLJCKABEYGF-CQSZACIVSA-N 1 2 299.371 -0.928 40 0 CBABLO CCC(=O)N1CCO[C@]2(C1)COCC[N@@H+](CC(=O)NC)C2 ZINC000096076661 372776458 /nfs/dbraw/zinc/77/64/58/372776458.db2.gz VAJYLJCKABEYGF-CQSZACIVSA-N 1 2 299.371 -0.928 40 0 CBABLO CCS(=O)(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000205686069 372865303 /nfs/dbraw/zinc/86/53/03/372865303.db2.gz NRDGEKKWSIPLAP-NSHDSACASA-N 1 2 278.374 -0.895 40 0 CBABLO CNC(=O)[C@@H]1CN(C(C)=O)CC[N@H+](Cc2c[nH]cn2)C1 ZINC000257208908 372903192 /nfs/dbraw/zinc/90/31/92/372903192.db2.gz BOAMYCFEZQBUKV-NSHDSACASA-N 1 2 279.344 -0.564 40 0 CBABLO CNC(=O)[C@@H]1CN(C(C)=O)CC[N@@H+](Cc2c[nH]cn2)C1 ZINC000257208908 372903200 /nfs/dbraw/zinc/90/32/00/372903200.db2.gz BOAMYCFEZQBUKV-NSHDSACASA-N 1 2 279.344 -0.564 40 0 CBABLO CC(=O)N1CC[NH+]([C@@H]2CN(C(=O)C3CCC3)C[C@H]2O)CC1 ZINC000257210700 372903557 /nfs/dbraw/zinc/90/35/57/372903557.db2.gz BVTWFBMRJVWKKV-ZIAGYGMSSA-N 1 2 295.383 -0.478 40 0 CBABLO O=C(CCn1cc[nH+]c1)N1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257210000 190012313 /nfs/dbraw/zinc/01/23/13/190012313.db2.gz BSSJDPDIJKJPLI-WDEREUQCSA-N 1 2 278.312 -0.611 40 0 CBABLO CNC(=O)[C@H]1CN(C(C)=O)CC[N@H+](Cc2cnccn2)C1 ZINC000257211995 190012320 /nfs/dbraw/zinc/01/23/20/190012320.db2.gz CBLVQRJIZGIDSA-GFCCVEGCSA-N 1 2 291.355 -0.497 40 0 CBABLO CNC(=O)[C@H]1CN(C(C)=O)CC[N@@H+](Cc2cnccn2)C1 ZINC000257211995 190012321 /nfs/dbraw/zinc/01/23/21/190012321.db2.gz CBLVQRJIZGIDSA-GFCCVEGCSA-N 1 2 291.355 -0.497 40 0 CBABLO CNC(=O)[C@@H]1CN(C(C)=O)CC[N@H+](Cc2cnccn2)C1 ZINC000257211996 190012601 /nfs/dbraw/zinc/01/26/01/190012601.db2.gz CBLVQRJIZGIDSA-LBPRGKRZSA-N 1 2 291.355 -0.497 40 0 CBABLO CNC(=O)[C@@H]1CN(C(C)=O)CC[N@@H+](Cc2cnccn2)C1 ZINC000257211996 190012602 /nfs/dbraw/zinc/01/26/02/190012602.db2.gz CBLVQRJIZGIDSA-LBPRGKRZSA-N 1 2 291.355 -0.497 40 0 CBABLO C[C@@]1(C(N)=O)C[N@H+](CC(=O)N2CCCC2)CCO1 ZINC000257228305 190016077 /nfs/dbraw/zinc/01/60/77/190016077.db2.gz FTIKVDOAPCGAIU-LBPRGKRZSA-N 1 2 255.318 -0.815 40 0 CBABLO C[C@@]1(C(N)=O)C[N@@H+](CC(=O)N2CCCC2)CCO1 ZINC000257228305 190016078 /nfs/dbraw/zinc/01/60/78/190016078.db2.gz FTIKVDOAPCGAIU-LBPRGKRZSA-N 1 2 255.318 -0.815 40 0 CBABLO COc1ccccc1C(=O)N1CC[N@H+](C)C[C@H]1C(N)=O ZINC000257229584 190016430 /nfs/dbraw/zinc/01/64/30/190016430.db2.gz FYQUXLBXHVQGBH-NSHDSACASA-N 1 2 277.324 -0.063 40 0 CBABLO COc1ccccc1C(=O)N1CC[N@@H+](C)C[C@H]1C(N)=O ZINC000257229584 190016431 /nfs/dbraw/zinc/01/64/31/190016431.db2.gz FYQUXLBXHVQGBH-NSHDSACASA-N 1 2 277.324 -0.063 40 0 CBABLO CC(=O)N1CC[NH2+][C@H](C(=O)NCCc2ccccn2)C1 ZINC000257249663 190019958 /nfs/dbraw/zinc/01/99/58/190019958.db2.gz JJGSIVIQUCGMNV-ZDUSSCGKSA-N 1 2 276.340 -0.439 40 0 CBABLO CC(C)[N@@H+]1CCN(C(=O)Cn2cccn2)C[C@@H]1C(N)=O ZINC000257299349 190029018 /nfs/dbraw/zinc/02/90/18/190029018.db2.gz RPRBCLRPAFKQIQ-LLVKDONJSA-N 1 2 279.344 -0.710 40 0 CBABLO CC(C)[N@H+]1CCN(C(=O)Cn2cccn2)C[C@@H]1C(N)=O ZINC000257299349 190029019 /nfs/dbraw/zinc/02/90/19/190029019.db2.gz RPRBCLRPAFKQIQ-LLVKDONJSA-N 1 2 279.344 -0.710 40 0 CBABLO CS(=O)(=O)N[C@@H]1C[N@H+](CCC(F)(F)F)C[C@H]1O ZINC000257311233 190032294 /nfs/dbraw/zinc/03/22/94/190032294.db2.gz UIOJPBIDNAMREM-RNFRBKRXSA-N 1 2 276.280 -0.467 40 0 CBABLO CS(=O)(=O)N[C@@H]1C[N@@H+](CCC(F)(F)F)C[C@H]1O ZINC000257311233 190032295 /nfs/dbraw/zinc/03/22/95/190032295.db2.gz UIOJPBIDNAMREM-RNFRBKRXSA-N 1 2 276.280 -0.467 40 0 CBABLO O=S1(=O)C[C@H]2[C@@H](C1)[NH2+]CCN2c1ncccn1 ZINC000253495862 296493827 /nfs/dbraw/zinc/49/38/27/296493827.db2.gz UACPEUUVEGJJKG-BDAKNGLRSA-N 1 2 254.315 -0.948 40 0 CBABLO CNC(=O)c1cccc([C@@H]2CN(CC(N)=O)CC[N@@H+]2C)c1 ZINC000072366605 176381491 /nfs/dbraw/zinc/38/14/91/176381491.db2.gz PCJMFHHBTKYCPR-ZDUSSCGKSA-N 1 2 290.367 -0.180 40 0 CBABLO CNC(=O)c1cccc([C@@H]2CN(CC(N)=O)CC[N@H+]2C)c1 ZINC000072366605 176381492 /nfs/dbraw/zinc/38/14/92/176381492.db2.gz PCJMFHHBTKYCPR-ZDUSSCGKSA-N 1 2 290.367 -0.180 40 0 CBABLO C[C@]1(C(N)=O)CN(C(=O)CCCn2cc[nH+]c2)CCO1 ZINC000072379767 176386893 /nfs/dbraw/zinc/38/68/93/176386893.db2.gz UTULBSCRAJIJEF-CYBMUJFWSA-N 1 2 280.328 -0.234 40 0 CBABLO CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2cnc[nH]2)[C@@H]1O ZINC000077264912 177246816 /nfs/dbraw/zinc/24/68/16/177246816.db2.gz YZKRLJURTGAGRA-UTUOFQBUSA-N 1 2 297.359 -0.665 40 0 biogenic,in-vitro CBABLO CC[NH+]1CCN(S(=O)(=O)c2cnccc2NN)CC1 ZINC000071219996 419471322 /nfs/dbraw/zinc/47/13/22/419471322.db2.gz VQFYYBMXLYCLIG-UHFFFAOYSA-N 1 2 285.373 -0.307 40 0 CBABLO CC[NH+]1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)CN12 ZINC000514289219 420357002 /nfs/dbraw/zinc/35/70/02/420357002.db2.gz JTTGKFDNUCOREK-QWHCGFSZSA-N 1 2 281.400 -0.006 40 0 biogenic,in-vitro CBABLO C[N@H+]1Cc2ccnn2[C@H](CCNS(C)(=O)=O)C1 ZINC000585112001 420477400 /nfs/dbraw/zinc/47/74/00/420477400.db2.gz GOFXMWOFJIVXAJ-SNVBAGLBSA-N 1 2 258.347 -0.191 40 0 CBABLO C[N@@H+]1Cc2ccnn2[C@H](CCNS(C)(=O)=O)C1 ZINC000585112001 420477403 /nfs/dbraw/zinc/47/74/03/420477403.db2.gz GOFXMWOFJIVXAJ-SNVBAGLBSA-N 1 2 258.347 -0.191 40 0 CBABLO Cn1cnc(C(=O)N2CC[C@@H]3OCC[N@H+](C)[C@H]3C2)c1 ZINC000108528626 279381929 /nfs/dbraw/zinc/38/19/29/279381929.db2.gz ITZZNQBFXBNCCR-RYUDHWBXSA-N 1 2 264.329 -0.035 40 0 CBABLO Cn1cnc(C(=O)N2CC[C@@H]3OCC[N@@H+](C)[C@H]3C2)c1 ZINC000108528626 279381934 /nfs/dbraw/zinc/38/19/34/279381934.db2.gz ITZZNQBFXBNCCR-RYUDHWBXSA-N 1 2 264.329 -0.035 40 0 CBABLO CS(=O)(=O)N1C[C@@H](O)[C@H]([NH+]2CCC(F)(F)CC2)C1 ZINC000257302766 295524100 /nfs/dbraw/zinc/52/41/00/295524100.db2.gz SEGOTSLYFMYBAJ-RKDXNWHRSA-N 1 2 284.328 -0.278 40 0 CBABLO COCC(=O)NC[C@@H]1CCn2nccc2C[N@@H+]1C ZINC000585097221 570251841 /nfs/dbraw/zinc/25/18/41/570251841.db2.gz IUTIKUSYUWPXEP-JTQLQIEISA-N 1 2 252.318 -0.150 40 0 CBABLO COCC(=O)NC[C@@H]1CCn2nccc2C[N@H+]1C ZINC000585097221 570251845 /nfs/dbraw/zinc/25/18/45/570251845.db2.gz IUTIKUSYUWPXEP-JTQLQIEISA-N 1 2 252.318 -0.150 40 0 CBABLO CCOC(=O)c1n[nH]c(CC[NH+]2CCOCC2)n1 ZINC000085385778 179046164 /nfs/dbraw/zinc/04/61/64/179046164.db2.gz KEHKWPHLOGWIQL-UHFFFAOYSA-N 1 2 254.290 -0.144 40 0 CBABLO COC(=O)[C@@H]1C[NH+]=C(CNC(=O)Cc2ccccc2)N1 ZINC000026892256 351367083 /nfs/dbraw/zinc/36/70/83/351367083.db2.gz UFQFIFBUHCVWTI-NSHDSACASA-N 1 2 275.308 -0.111 40 0 CBABLO O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1CC[NH+]1CCOCC1 ZINC000017130601 351346182 /nfs/dbraw/zinc/34/61/82/351346182.db2.gz ZWVVFZXPLQRADA-USZNOCQGSA-N 1 2 278.308 -0.743 40 0 CBABLO NC(=O)C[NH+]1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1 ZINC000057605118 351555214 /nfs/dbraw/zinc/55/52/14/351555214.db2.gz FSHPQLSXVWKIHQ-UHFFFAOYSA-N 1 2 291.355 -0.744 40 0 CBABLO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000101655982 351782983 /nfs/dbraw/zinc/78/29/83/351782983.db2.gz MILPHAOZYPOIGQ-XKNYDFJKSA-N 1 2 268.317 -0.199 40 0 CBABLO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000101655982 351782988 /nfs/dbraw/zinc/78/29/88/351782988.db2.gz MILPHAOZYPOIGQ-XKNYDFJKSA-N 1 2 268.317 -0.199 40 0 CBABLO CNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2[N@@H+]1C ZINC000096054218 351771903 /nfs/dbraw/zinc/77/19/03/351771903.db2.gz QVUPFQCARSZOLT-INTQDDNPSA-N 1 2 287.385 -0.771 40 0 CBABLO CNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2[N@H+]1C ZINC000096054218 351771909 /nfs/dbraw/zinc/77/19/09/351771909.db2.gz QVUPFQCARSZOLT-INTQDDNPSA-N 1 2 287.385 -0.771 40 0 CBABLO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cnoc3C)C[C@@H]2[N@@H+]1C ZINC000096182501 351773344 /nfs/dbraw/zinc/77/33/44/351773344.db2.gz GLXXCOSKRZPVLI-JLLWLGSASA-N 1 2 292.339 -0.126 40 0 CBABLO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cnoc3C)C[C@@H]2[N@H+]1C ZINC000096182501 351773347 /nfs/dbraw/zinc/77/33/47/351773347.db2.gz GLXXCOSKRZPVLI-JLLWLGSASA-N 1 2 292.339 -0.126 40 0 CBABLO CN(C)c1ncc2c(n1)[C@H]1C[N@@H+](C)C[C@H]1S(=O)(=O)C2 ZINC000096251907 351773969 /nfs/dbraw/zinc/77/39/69/351773969.db2.gz XSFQUVCHFYFDGN-VHSXEESVSA-N 1 2 282.369 -0.131 40 0 CBABLO CN(C)c1ncc2c(n1)[C@H]1C[N@H+](C)C[C@H]1S(=O)(=O)C2 ZINC000096251907 351773971 /nfs/dbraw/zinc/77/39/71/351773971.db2.gz XSFQUVCHFYFDGN-VHSXEESVSA-N 1 2 282.369 -0.131 40 0 CBABLO CCN1CC[N@H+](C)C2(CCN(S(C)(=O)=O)CC2)C1=O ZINC000096230038 351773999 /nfs/dbraw/zinc/77/39/99/351773999.db2.gz QYZNXOKQNXJECV-UHFFFAOYSA-N 1 2 289.401 -0.426 40 0 CBABLO CCN1CC[N@@H+](C)C2(CCN(S(C)(=O)=O)CC2)C1=O ZINC000096230038 351774003 /nfs/dbraw/zinc/77/40/03/351774003.db2.gz QYZNXOKQNXJECV-UHFFFAOYSA-N 1 2 289.401 -0.426 40 0 CBABLO CN1CC[N@H+](C)C2(CCN(C(=O)c3cc[nH]n3)CC2)C1=O ZINC000096230027 351774147 /nfs/dbraw/zinc/77/41/47/351774147.db2.gz KPHFIGDFEBJHNK-UHFFFAOYSA-N 1 2 291.355 -0.212 40 0 CBABLO CN1CC[N@@H+](C)C2(CCN(C(=O)c3cc[nH]n3)CC2)C1=O ZINC000096230027 351774149 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