smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1C[C@H](C(=O)NCc2ccc(F)cc2)OC2(CC[NH2+]CC2)C1 ZINC000306131365 529824760 /nfs/dbraw/zinc/82/47/60/529824760.db2.gz KCLVAEVJNFYMBY-OAHLLOKOSA-N 2 1 321.396 0.895 40 0 DCABMP CC(=O)N1[C@H](C[NH+](C)C)C[C@@H]2C[N@H+](Cc3nccn3C)CC[C@@H]21 ZINC000096185568 395747313 /nfs/dbraw/zinc/74/73/13/395747313.db2.gz ZITJPMQFXIXNIP-PMPSAXMXSA-N 2 1 319.453 0.793 40 0 DCABMP CC(=O)N1[C@H](C[NH+](C)C)C[C@@H]2C[N@@H+](Cc3nccn3C)CC[C@@H]21 ZINC000096185568 395747315 /nfs/dbraw/zinc/74/73/15/395747315.db2.gz ZITJPMQFXIXNIP-PMPSAXMXSA-N 2 1 319.453 0.793 40 0 DCABMP C[NH+]1CCN(Nc2[nH+]cnc3c2cnn3C2CC[NH2+]CC2)CC1 ZINC000228939130 416327825 /nfs/dbraw/zinc/32/78/25/416327825.db2.gz UXNUCCMULUDQAX-UHFFFAOYSA-N 3 1 316.413 0.325 40 0 DCABMP OCC[NH+]1CCN(C2CC[NH+](Cc3ccncc3)CC2)CC1 ZINC000020534605 182227834 /nfs/dbraw/zinc/22/78/34/182227834.db2.gz QQXUUXNSRGIZDM-UHFFFAOYSA-N 2 1 304.438 0.656 40 0 DCABMP Cn1ccnc1C[N@@H+]1CCC[C@]2(CCN(CC[NH+](C)C)C2=O)C1 ZINC000096073940 395743207 /nfs/dbraw/zinc/74/32/07/395743207.db2.gz HJLJIRWRBYJUKH-KRWDZBQOSA-N 2 1 319.453 0.796 40 0 DCABMP Cn1ccnc1C[N@H+]1CCC[C@]2(CCN(CC[NH+](C)C)C2=O)C1 ZINC000096073940 395743208 /nfs/dbraw/zinc/74/32/08/395743208.db2.gz HJLJIRWRBYJUKH-KRWDZBQOSA-N 2 1 319.453 0.796 40 0 DCABMP O=C1NCC[C@@]12C[N@@H+](Cc1cccnc1)CC21CC[NH2+]CC1 ZINC000306131691 231087665 /nfs/dbraw/zinc/08/76/65/231087665.db2.gz KMTKTQWIFDVUAT-QGZVFWFLSA-N 2 1 300.406 0.773 40 0 DCABMP Cc1[nH+]ccn1CCNC(=O)c1cncc([C@H]2CCC[NH2+]2)n1 ZINC000072365692 191133881 /nfs/dbraw/zinc/13/38/81/191133881.db2.gz QOTLCLNPUUMFRB-GFCCVEGCSA-N 2 1 300.366 0.836 40 0 DCABMP C[NH+](C)C[C@@]1(O)CCN(C(=O)CC[N@@H+](C)Cc2ccccn2)C1 ZINC000257320614 203046084 /nfs/dbraw/zinc/04/60/84/203046084.db2.gz VXOQAQVCPSLFSG-KRWDZBQOSA-N 2 1 320.437 0.429 40 0 DCABMP CCc1[nH+]ccn1CCC(=O)N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257280367 203007382 /nfs/dbraw/zinc/00/73/82/203007382.db2.gz OKOOOORETJBVBW-CKEIUWERSA-N 2 1 320.437 0.940 40 0 DCABMP COCCNC(=O)[C@H]1C[N@H+](CC2CCOCC2)Cc2cncn21 ZINC000247835689 395979276 /nfs/dbraw/zinc/97/92/76/395979276.db2.gz JCJGOCSENXGZCF-OAHLLOKOSA-N 2 1 322.409 0.429 40 0 DCABMP COCCNC(=O)[C@H]1C[N@@H+](CC2CCOCC2)Cc2cncn21 ZINC000247835689 395979281 /nfs/dbraw/zinc/97/92/81/395979281.db2.gz JCJGOCSENXGZCF-OAHLLOKOSA-N 2 1 322.409 0.429 40 0 DCABMP COCCNC(=O)[C@@H]1C[N@H+](CC2CCOCC2)Cc2cncn21 ZINC000247835686 395979747 /nfs/dbraw/zinc/97/97/47/395979747.db2.gz JCJGOCSENXGZCF-HNNXBMFYSA-N 2 1 322.409 0.429 40 0 DCABMP COCCNC(=O)[C@@H]1C[N@@H+](CC2CCOCC2)Cc2cncn21 ZINC000247835686 395979750 /nfs/dbraw/zinc/97/97/50/395979750.db2.gz JCJGOCSENXGZCF-HNNXBMFYSA-N 2 1 322.409 0.429 40 0 DCABMP Cn1cc(C[N@@H+]2CCOC[C@@]3(C[C@H](C[NH+](C)C)CO3)C2)cn1 ZINC000096051928 395741493 /nfs/dbraw/zinc/74/14/93/395741493.db2.gz LJURODQWSGUGTF-GDBMZVCRSA-N 2 1 308.426 0.589 40 0 DCABMP Cn1cc(C[N@H+]2CCOC[C@@]3(C[C@H](C[NH+](C)C)CO3)C2)cn1 ZINC000096051928 395741496 /nfs/dbraw/zinc/74/14/96/395741496.db2.gz LJURODQWSGUGTF-GDBMZVCRSA-N 2 1 308.426 0.589 40 0 DCABMP CN(C)c1cc(C[C@H]2C[NH2+]CC[N@@H+](C3CCOCC3)C2)ncn1 ZINC000257237685 396041695 /nfs/dbraw/zinc/04/16/95/396041695.db2.gz HHPYKIRQVYDMIV-AWEZNQCLSA-N 2 1 319.453 0.786 40 0 DCABMP CN(C)c1cc(C[C@H]2C[NH2+]CC[N@H+](C3CCOCC3)C2)ncn1 ZINC000257237685 396041696 /nfs/dbraw/zinc/04/16/96/396041696.db2.gz HHPYKIRQVYDMIV-AWEZNQCLSA-N 2 1 319.453 0.786 40 0 DCABMP CC[N@@H+](Cc1ccncc1)C[C@@]1(O)CCN(C(=O)C[NH2+]C)C1 ZINC000257247754 279241631 /nfs/dbraw/zinc/24/16/31/279241631.db2.gz JAHYGVNEALVHCK-INIZCTEOSA-N 2 1 306.410 0.086 40 0 DCABMP Cn1cc(C[N@@H+]2CCOC[C@]3(C[C@@H](C[NH+](C)C)CO3)C2)cn1 ZINC000107738564 185490880 /nfs/dbraw/zinc/49/08/80/185490880.db2.gz LJURODQWSGUGTF-HOCLYGCPSA-N 2 1 308.426 0.589 40 0 DCABMP Cn1cc(C[N@H+]2CCOC[C@]3(C[C@@H](C[NH+](C)C)CO3)C2)cn1 ZINC000107738564 185490881 /nfs/dbraw/zinc/49/08/81/185490881.db2.gz LJURODQWSGUGTF-HOCLYGCPSA-N 2 1 308.426 0.589 40 0 DCABMP Cn1cc(C[N@@H+]2CCOC[C@]3(C[C@H](C[NH+](C)C)CO3)C2)cn1 ZINC000096051927 395741438 /nfs/dbraw/zinc/74/14/38/395741438.db2.gz LJURODQWSGUGTF-ZBFHGGJFSA-N 2 1 308.426 0.589 40 0 DCABMP Cn1cc(C[N@H+]2CCOC[C@]3(C[C@H](C[NH+](C)C)CO3)C2)cn1 ZINC000096051927 395741441 /nfs/dbraw/zinc/74/14/41/395741441.db2.gz LJURODQWSGUGTF-ZBFHGGJFSA-N 2 1 308.426 0.589 40 0 DCABMP CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2[NH2+]C2CC[NH2+]CC2)nn1 ZINC001549161912 1014157467 /nfs/dbraw/zinc/15/74/67/1014157467.db2.gz QCXZSLQZYYDVRH-GZBFAFLISA-N 2 1 323.441 0.046 40 0 DCABMP C[N@H+]1CCC[C@](C)(C(=O)N2CC[C@@](O)(C[NH+]3CCCC3)C2)C1 ZINC000257243509 416335010 /nfs/dbraw/zinc/33/50/10/416335010.db2.gz IHILWRBKLDRXBH-DLBZAZTESA-N 2 1 309.454 0.778 40 0 DCABMP OCC[NH+]1CCC2(CC1)COCC[N@@H+](Cc1ccncc1)C2 ZINC000096240066 275046805 /nfs/dbraw/zinc/04/68/05/275046805.db2.gz LOQLGQSTQLFCMM-UHFFFAOYSA-N 2 1 305.422 0.988 40 0 DCABMP CNC(=O)C[NH+]1CCC2(CCC[N@H+](Cc3nccn3C)C2)CC1 ZINC000096071812 395743150 /nfs/dbraw/zinc/74/31/50/395743150.db2.gz LVFURZAHJBDDDF-UHFFFAOYSA-N 2 1 319.453 0.844 40 0 DCABMP CNC(=O)C[NH+]1CCC2(CCC[N@@H+](Cc3nccn3C)C2)CC1 ZINC000096071812 395743152 /nfs/dbraw/zinc/74/31/52/395743152.db2.gz LVFURZAHJBDDDF-UHFFFAOYSA-N 2 1 319.453 0.844 40 0 DCABMP Cn1cc(C[N@H+]2CC[C@@H]3[C@H]2CCC(=O)N3CC[NH+](C)C)cn1 ZINC000096092196 395744285 /nfs/dbraw/zinc/74/42/85/395744285.db2.gz SKELPEWNWVNPKB-HUUCEWRRSA-N 2 1 305.426 0.547 40 0 DCABMP COc1ccc(C[N@@H+](C)C[C@@]2(O)CCN(C(=O)CC[NH3+])C2)cc1 ZINC000257318571 203042502 /nfs/dbraw/zinc/04/25/02/203042502.db2.gz VOMYVTOHNYGCBZ-KRWDZBQOSA-N 2 1 321.421 0.439 40 0 DCABMP C[N@H+]1CCC[C@@](C)(C(=O)N2CC[C@@](O)(C[NH+]3CCCC3)C2)C1 ZINC000257243510 416334868 /nfs/dbraw/zinc/33/48/68/416334868.db2.gz IHILWRBKLDRXBH-IAGOWNOFSA-N 2 1 309.454 0.778 40 0 DCABMP CN(C)c1cc(C[C@@H]2C[NH2+]CC[N@@H+](C3CCOCC3)C2)ncn1 ZINC000257237686 396041683 /nfs/dbraw/zinc/04/16/83/396041683.db2.gz HHPYKIRQVYDMIV-CQSZACIVSA-N 2 1 319.453 0.786 40 0 DCABMP CN(C)c1cc(C[C@@H]2C[NH2+]CC[N@H+](C3CCOCC3)C2)ncn1 ZINC000257237686 396041686 /nfs/dbraw/zinc/04/16/86/396041686.db2.gz HHPYKIRQVYDMIV-CQSZACIVSA-N 2 1 319.453 0.786 40 0 DCABMP O=C1NCC[C@]12C[N@@H+](Cc1cccnc1)CC21CC[NH2+]CC1 ZINC000306131690 231087465 /nfs/dbraw/zinc/08/74/65/231087465.db2.gz KMTKTQWIFDVUAT-KRWDZBQOSA-N 2 1 300.406 0.773 40 0 DCABMP COC(=O)CN1CCC[N@@H+](C)CCN(C)CCC[NH+](C)CC1 ZINC000068606331 396061018 /nfs/dbraw/zinc/06/10/18/396061018.db2.gz JZSPKEIFYCLMGC-UHFFFAOYSA-N 2 1 314.474 0.051 40 0 DCABMP COC(=O)CN1CCC[NH+](C)CCN(C)CCC[N@H+](C)CC1 ZINC000068606331 396061020 /nfs/dbraw/zinc/06/10/20/396061020.db2.gz JZSPKEIFYCLMGC-UHFFFAOYSA-N 2 1 314.474 0.051 40 0 DCABMP COC(=O)CN1CCC[NH+](C)CCN(C)CCC[N@@H+](C)CC1 ZINC000068606331 396061021 /nfs/dbraw/zinc/06/10/21/396061021.db2.gz JZSPKEIFYCLMGC-UHFFFAOYSA-N 2 1 314.474 0.051 40 0 DCABMP COC[C@H]1CCC[N@@H+]1C[C@@H]1OC[C@H]([NH2+]Cc2ccccn2)[C@H]1O ZINC000514288962 257216528 /nfs/dbraw/zinc/21/65/28/257216528.db2.gz LOPWBLAUZZXYSD-LTIDMASMSA-N 2 1 321.421 0.410 40 0 biogenic,in-vitro DCABMP COC[C@H]1CCC[N@H+]1C[C@@H]1OC[C@H]([NH2+]Cc2ccccn2)[C@H]1O ZINC000514288962 257216530 /nfs/dbraw/zinc/21/65/30/257216530.db2.gz LOPWBLAUZZXYSD-LTIDMASMSA-N 2 1 321.421 0.410 40 0 biogenic,in-vitro DCABMP Cn1cc(C[N@@H+]2CCOC[C@@]3(C[C@@H](C[NH+](C)C)CO3)C2)cn1 ZINC000107738560 415673129 /nfs/dbraw/zinc/67/31/29/415673129.db2.gz LJURODQWSGUGTF-GOEBONIOSA-N 2 1 308.426 0.589 40 0 DCABMP Cn1cc(C[N@H+]2CCOC[C@@]3(C[C@@H](C[NH+](C)C)CO3)C2)cn1 ZINC000107738560 415673136 /nfs/dbraw/zinc/67/31/36/415673136.db2.gz LJURODQWSGUGTF-GOEBONIOSA-N 2 1 308.426 0.589 40 0 DCABMP C[N@H+]1CCC[C@](C)(C(=O)N2CC[C@](O)(C[NH+]3CCCC3)C2)C1 ZINC000257243511 416334886 /nfs/dbraw/zinc/33/48/86/416334886.db2.gz IHILWRBKLDRXBH-IRXDYDNUSA-N 2 1 309.454 0.778 40 0 DCABMP CC[N@@H+](Cc1ccncc1)C[C@]1(O)CCN(C(=O)C[NH2+]C)C1 ZINC000257247755 396042578 /nfs/dbraw/zinc/04/25/78/396042578.db2.gz JAHYGVNEALVHCK-MRXNPFEDSA-N 2 1 306.410 0.086 40 0 DCABMP CCOC(=O)CN1CCC[N@@H+](C)CCN(C)CCC[NH2+]CC1 ZINC000068605104 396061008 /nfs/dbraw/zinc/06/10/08/396061008.db2.gz DFXBPJHSWMEMAX-UHFFFAOYSA-N 2 1 314.474 0.099 40 0 DCABMP CC(=O)N1CCC(N2CCN3[C@@H](C2)C[N@H+](C)CC3(C)C)CC1 ZINC000253403824 416334719 /nfs/dbraw/zinc/33/47/19/416334719.db2.gz QMLLBBFLHVDBAP-MRXNPFEDSA-N 2 1 308.470 0.708 40 0 biogenic,in-vitro DCABMP CC(=O)N1CCC([N@H+]2CCN3[C@H](CN(C)CC3(C)C)C2)CC1 ZINC000253403824 416334720 /nfs/dbraw/zinc/33/47/20/416334720.db2.gz QMLLBBFLHVDBAP-MRXNPFEDSA-N 2 1 308.470 0.708 40 0 biogenic,in-vitro DCABMP CC(=O)N1CCC([N@@H+]2CCN3[C@H](CN(C)CC3(C)C)C2)CC1 ZINC000253403824 416334721 /nfs/dbraw/zinc/33/47/21/416334721.db2.gz QMLLBBFLHVDBAP-MRXNPFEDSA-N 2 1 308.470 0.708 40 0 biogenic,in-vitro DCABMP Cc1[nH+]ccn1CCNC(=O)c1cncc([C@@H]2CCC[NH2+]2)n1 ZINC000072365691 191134205 /nfs/dbraw/zinc/13/42/05/191134205.db2.gz QOTLCLNPUUMFRB-LBPRGKRZSA-N 2 1 300.366 0.836 40 0 DCABMP Cc1[nH+]ccn1CC(=O)N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257304358 203030511 /nfs/dbraw/zinc/03/05/11/203030511.db2.gz SLGYBKQCWYJAQS-IIAWOOMASA-N 2 1 306.410 0.686 40 0 DCABMP C[N@H+]1CCC[C@@](C)(C(=O)N2CC[C@](O)(C[NH+]3CCCC3)C2)C1 ZINC000257243512 416334865 /nfs/dbraw/zinc/33/48/65/416334865.db2.gz IHILWRBKLDRXBH-SJORKVTESA-N 2 1 309.454 0.778 40 0 DCABMP CC(=O)N1[C@H](C[NH+](C)C)C[C@@H]2C[N@@H+](Cc3cnn(C)c3)CC[C@@H]21 ZINC000247996456 395981054 /nfs/dbraw/zinc/98/10/54/395981054.db2.gz MPQZEZZFQVAQEN-IKGGRYGDSA-N 2 1 319.453 0.793 40 0 DCABMP C[NH+](C)C[C@]1(O)CCN(C(=O)CC[N@@H+](C)Cc2ccccn2)C1 ZINC000257320615 203045287 /nfs/dbraw/zinc/04/52/87/203045287.db2.gz VXOQAQVCPSLFSG-QGZVFWFLSA-N 2 1 320.437 0.429 40 0 DCABMP Cn1cc(C[N@H+]2CC[C@H]3[C@H]2CCC(=O)N3CC[NH+](C)C)cn1 ZINC000096056473 395742179 /nfs/dbraw/zinc/74/21/79/395742179.db2.gz SKELPEWNWVNPKB-CABCVRRESA-N 2 1 305.426 0.547 40 0 DCABMP CN1CCC[N@@H+](C)CCN(CC[NH+](C)C)CCC[NH+](C)CC1 ZINC000068604183 396060487 /nfs/dbraw/zinc/06/04/87/396060487.db2.gz XWBGIJSTJCOBSR-UHFFFAOYSA-N 3 1 313.534 0.439 40 0 DCABMP CN1CCC[NH+](C)CCN(CC[NH+](C)C)CCC[N@H+](C)CC1 ZINC000068604183 396060490 /nfs/dbraw/zinc/06/04/90/396060490.db2.gz XWBGIJSTJCOBSR-UHFFFAOYSA-N 3 1 313.534 0.439 40 0 DCABMP CN1CCC[NH+](C)CCN(CC[NH+](C)C)CCC[N@@H+](C)CC1 ZINC000068604183 396060493 /nfs/dbraw/zinc/06/04/93/396060493.db2.gz XWBGIJSTJCOBSR-UHFFFAOYSA-N 3 1 313.534 0.439 40 0 DCABMP Cc1cc(N)cc([C@@H]2CN(CC3(O)CCOCC3)CCO2)[nH+]1 ZINC000257218192 416334852 /nfs/dbraw/zinc/33/48/52/416334852.db2.gz DCEXHYFDXVXDDB-HNNXBMFYSA-N 2 1 307.394 0.887 40 0 DCABMP COc1ccc(C[N@@H+](C)C[C@]2(O)CCN(C(=O)CC[NH3+])C2)cc1 ZINC000257318572 203043776 /nfs/dbraw/zinc/04/37/76/203043776.db2.gz VOMYVTOHNYGCBZ-QGZVFWFLSA-N 2 1 321.421 0.439 40 0 DCABMP Cn1cccc1C(=O)N1CC[N@H+]2C[C@H](OCC[NH+](C)C)C[C@H]2C1 ZINC000096063743 395742743 /nfs/dbraw/zinc/74/27/43/395742743.db2.gz KTUMSTVHXNHSIU-LSDHHAIUSA-N 2 1 320.437 0.502 40 0 DCABMP Cn1ccnc1C[N@@H+]1CCC[C@@]2(CCN(CC[NH+](C)C)C2=O)C1 ZINC000096073941 395743359 /nfs/dbraw/zinc/74/33/59/395743359.db2.gz HJLJIRWRBYJUKH-QGZVFWFLSA-N 2 1 319.453 0.796 40 0 DCABMP Cn1ccnc1C[N@H+]1CCC[C@@]2(CCN(CC[NH+](C)C)C2=O)C1 ZINC000096073941 395743361 /nfs/dbraw/zinc/74/33/61/395743361.db2.gz HJLJIRWRBYJUKH-QGZVFWFLSA-N 2 1 319.453 0.796 40 0 DCABMP CCc1[nH+]ccn1CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257241029 396042611 /nfs/dbraw/zinc/04/26/11/396042611.db2.gz HWIUZGUJNICOBL-ZIAGYGMSSA-N 2 1 306.410 0.503 40 0 DCABMP Cc1[nH+]ccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2cccnc2)[C@@H]1O ZINC000952844858 768910222 /nfs/dbraw/zinc/91/02/22/768910222.db2.gz OQXOAUHUXCIKNX-DGXTUMSLSA-N 2 1 316.361 0.402 40 0 biogenic,in-vitro DCABMP C[N@H+]1C[C@@H](C(=O)NCc2ccc(F)cc2)OC2(CC[NH2+]CC2)C1 ZINC000306131364 529816897 /nfs/dbraw/zinc/81/68/97/529816897.db2.gz KCLVAEVJNFYMBY-HNNXBMFYSA-N 2 1 321.396 0.895 40 0 DCABMP C[NH+](C)Cc1cc(=O)n2c(n1)C[N@H+](CC1CCOCC1)CCC2 ZINC000096059570 415576230 /nfs/dbraw/zinc/57/62/30/415576230.db2.gz CJLOKCUJJBIOGN-UHFFFAOYSA-N 2 1 320.437 0.937 40 0 DCABMP CCc1[nH+]ccn1CC(=O)N(C)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257217987 416334985 /nfs/dbraw/zinc/33/49/85/416334985.db2.gz DBKUQEIUQBUXBP-CKEIUWERSA-N 2 1 320.437 0.892 40 0 DCABMP CC[N@@H+](Cc1ccncc1)C[C@]1(O)CCCN(C(=O)C[NH3+])CC1 ZINC000257341117 203062684 /nfs/dbraw/zinc/06/26/84/203062684.db2.gz ZIWSVAOYNODJNZ-KRWDZBQOSA-N 2 1 320.437 0.606 40 0 DCABMP Cc1[nH+]ccn1CCNC(=O)c1cc2n(n1)C[C@@H]([NH+](C)C)C2 ZINC001772501816 1190701967 /nfs/dbraw/zinc/70/19/67/1190701967.db2.gz SQIRRSPMMLTCRF-ZDUSSCGKSA-N 2 1 302.382 0.304 40 0 DCABMP C[NH+](C)CCNC(=O)[C@@H]1C[N@@H+](C)[C@H]2c3ccccc3OC[C@H]21 ZINC001772595859 1157780606 /nfs/dbraw/zinc/78/06/06/1157780606.db2.gz OVINKWKAHMGCLP-YCPHGPKFSA-N 2 1 303.406 0.976 40 0 DCABMP C[N@@H+](CC1CC[NH+](Cc2ccoc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291506 396648595 /nfs/dbraw/zinc/64/85/95/396648595.db2.gz PNNGOYSEZHOJEH-ZACQAIPSSA-N 2 1 324.421 0.544 40 0 DCABMP CNC(=O)C1([N@H+]2CCC[C@H]2C(=O)NCC[NH+](C)C)CCCCC1 ZINC000096113082 290353734 /nfs/dbraw/zinc/35/37/34/290353734.db2.gz FZCDUUOOSHPBBA-AWEZNQCLSA-N 2 1 324.469 0.578 40 0 biogenic,in-vitro DCABMP CC(C)(C)CC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CC[NH2+]CC2)[C@@H]1O ZINC000077263857 191681981 /nfs/dbraw/zinc/68/19/81/191681981.db2.gz MYPXLHMFEISPOL-NFAWXSAZSA-N 2 1 313.442 0.009 40 0 biogenic,in-vitro DCABMP CC[N@@H+](Cc1ccncc1)C[C@@]1(O)CCCN(C(=O)C[NH3+])CC1 ZINC000257341118 203062052 /nfs/dbraw/zinc/06/20/52/203062052.db2.gz ZIWSVAOYNODJNZ-QGZVFWFLSA-N 2 1 320.437 0.606 40 0 DCABMP CN1[C@@H](C(=O)NCC[NH+](C)C)C[C@@H]2C[N@H+](Cc3ccco3)C[C@@H]21 ZINC000096063696 395742749 /nfs/dbraw/zinc/74/27/49/395742749.db2.gz UXYKIPCDHQJOIJ-BMFZPTHFSA-N 2 1 320.437 0.462 40 0 DCABMP C[NH+](C)Cc1ccc(C(=O)N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)cc1 ZINC000257212035 396037926 /nfs/dbraw/zinc/03/79/26/396037926.db2.gz CBQLPQVLVBTCKU-OAHLLOKOSA-N 2 1 318.421 0.237 40 0 DCABMP COc1ncccc1C[N@@H+]1CC[C@@H]2[C@@H]1CC(=O)N2CC[NH+](C)C ZINC000096183808 395747358 /nfs/dbraw/zinc/74/73/58/395747358.db2.gz HRWNAQPZBGRSCQ-CABCVRRESA-N 2 1 318.421 0.827 40 0 DCABMP COc1ncccc1C[N@H+]1CC[C@@H]2[C@@H]1CC(=O)N2CC[NH+](C)C ZINC000096183808 395747359 /nfs/dbraw/zinc/74/73/59/395747359.db2.gz HRWNAQPZBGRSCQ-CABCVRRESA-N 2 1 318.421 0.827 40 0 DCABMP CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCOCC1 ZINC000020503804 395691259 /nfs/dbraw/zinc/69/12/59/395691259.db2.gz KDWLKWSRYJUPEM-HRCADAONSA-N 2 1 324.469 0.737 40 0 biogenic,in-vitro DCABMP C[N@@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCCN(C(=O)C[NH3+])CC1 ZINC000257321593 203044309 /nfs/dbraw/zinc/04/43/09/203044309.db2.gz WCGXXFJSFCVQRE-QGZVFWFLSA-N 2 1 323.412 0.960 40 0 DCABMP Cc1cnc(N2CC[N@H+]3C[C@H](OCC[NH+](C)C)C[C@H]3C2)nc1 ZINC000096183170 395747157 /nfs/dbraw/zinc/74/71/57/395747157.db2.gz FJHHFGFVUREYJA-LSDHHAIUSA-N 2 1 305.426 0.626 40 0 DCABMP CCC[NH+]1CCN(C(=O)c2cc3n(n2)C[C@@H]([NH+](C)C)C3)CC1 ZINC001772499528 1190702164 /nfs/dbraw/zinc/70/21/64/1190702164.db2.gz WTILSIMNIFUIPT-AWEZNQCLSA-N 2 1 305.426 0.537 40 0 DCABMP Cc1[nH+]ccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]CC2CCCC2)[C@@H]1O ZINC000952844934 768909607 /nfs/dbraw/zinc/90/96/07/768909607.db2.gz VCOCRKQGEJTVKA-DGXTUMSLSA-N 2 1 307.394 0.997 40 0 biogenic,in-vitro DCABMP C[NH+](C)C/C=C/C(=O)N1CC[C@@H]2[C@H](C1)CCCC[N@H+]2CC(N)=O ZINC000585289562 396647680 /nfs/dbraw/zinc/64/76/80/396647680.db2.gz KBHBRIDBXGDKIQ-SJKUQHEZSA-N 2 1 322.453 0.293 40 0 DCABMP COC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1N1CC[NH2+]CC1 ZINC000022462487 182322403 /nfs/dbraw/zinc/32/24/03/182322403.db2.gz FJYKRHNTBHJIFD-HZPDHXFCSA-N 2 1 303.406 0.565 40 0 DCABMP C[NH+](C)Cc1ccc(C(=O)N2CC[N@@H+](C)C[C@H](C(N)=O)C2)cc1 ZINC000257212034 396038112 /nfs/dbraw/zinc/03/81/12/396038112.db2.gz CBQLPQVLVBTCKU-HNNXBMFYSA-N 2 1 318.421 0.237 40 0 DCABMP C[N@@H+](Cc1ccc(F)cc1)C[C@]1(O)CCCN(C(=O)C[NH3+])CC1 ZINC000257321592 396046057 /nfs/dbraw/zinc/04/60/57/396046057.db2.gz WCGXXFJSFCVQRE-KRWDZBQOSA-N 2 1 323.412 0.960 40 0 DCABMP CN1C[C@H]([NH+](C)C)CCC[C@@H](C(=O)N2CC[NH+](C)CC2)CC1=O ZINC000096113396 395745732 /nfs/dbraw/zinc/74/57/32/395745732.db2.gz GCYBDSXKAOTABE-HUUCEWRRSA-N 2 1 324.469 0.339 40 0 biogenic,in-vitro DCABMP OCC[NH+]1CCC2(CC1)COCC[N@@H+](Cc1cccnc1)C2 ZINC000096078296 285259053 /nfs/dbraw/zinc/25/90/53/285259053.db2.gz ZUXJYUFDRQJGJT-UHFFFAOYSA-N 2 1 305.422 0.988 40 0 DCABMP [NH3+]CCNc1nc(N2CCCCC2)[nH+]c(N2CCCCC2)n1 ZINC000408827068 417167030 /nfs/dbraw/zinc/16/70/30/417167030.db2.gz CGEPKHJFYJWVPJ-UHFFFAOYSA-N 2 1 305.430 0.645 40 0 DCABMP C[NH+](C)[C@@H]1CN(C(=O)CC[N@@H+](C)Cc2cccnc2)C[C@H]1O ZINC000257329053 203052783 /nfs/dbraw/zinc/05/27/83/203052783.db2.gz XIERNRUFLLKKQO-HUUCEWRRSA-N 2 1 306.410 0.037 40 0 DCABMP