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 529824759 /nfs/dbraw/zinc/82/47/59/529824759.db2.gz KCLVAEVJNFYMBY-OAHLLOKOSA-N 2 0 321.396 0.895 40 0 DCABRP O=C(CC[NH+]1CCCCC1)NCNC(=O)CC[NH+]1CCCCC1 ZINC000004409144 181107560 /nfs/dbraw/zinc/10/75/60/181107560.db2.gz RQSAHFQPGVDELO-UHFFFAOYSA-N 2 0 324.469 0.928 40 0 DCABRP [NH3+]CCC(=O)N1CCC[C@@](O)(C[NH+]2CCC(F)(F)CC2)CC1 ZINC000257267031 396045148 /nfs/dbraw/zinc/04/51/48/396045148.db2.gz MFRMVLKCJDUQDP-AWEZNQCLSA-N 2 0 319.396 0.810 40 0 DCABRP C[NH2+]Cc1cc(N(C)C)nc([C@H]2CCCN2C(=O)C[NH+](C)C)n1 ZINC000019760494 395690953 /nfs/dbraw/zinc/69/09/53/395690953.db2.gz CLMRIKGMZZRXJR-CYBMUJFWSA-N 2 0 320.441 0.487 40 0 DCABRP CNc1ccc(Br)c2c1[C@H]([NH3+])[C@@H](O)[C@@H](O)[C@@H]2[NH3+] ZINC000575624205 397314364 /nfs/dbraw/zinc/31/43/64/397314364.db2.gz OYVJHHDPOVHJMG-VPOLOUISSA-N 2 0 302.172 0.226 40 0 DCABRP CC(C)[NH+]1CCC(C(=O)N2C[C@@H](O)[C@H]([NH+]3CCCC3)C2)CC1 ZINC000257306821 279479362 /nfs/dbraw/zinc/47/93/62/279479362.db2.gz SWCCLPFRNJZQTL-HZPDHXFCSA-N 2 0 309.454 0.774 40 0 DCABRP CNc1cc(CN(C)C(=O)C[NH+](C)C)nc([C@@H]2CCC[NH2+]2)n1 ZINC000019760680 395690999 /nfs/dbraw/zinc/69/09/99/395690999.db2.gz ZCJHZYGEDPVZPO-LBPRGKRZSA-N 2 0 306.414 0.463 40 0 DCABRP CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)NCC[NH+]1CCCCC1 ZINC000225403214 395858713 /nfs/dbraw/zinc/85/87/13/395858713.db2.gz HJSSOVFZAWSPLD-AWEZNQCLSA-N 2 0 324.469 0.578 40 0 biogenic,in-vitro DCABRP CN1CCN(Nc2[nH+]cnc3c2cnn3C2CC[NH2+]CC2)CC1 ZINC000228939130 416327824 /nfs/dbraw/zinc/32/78/24/416327824.db2.gz UXNUCCMULUDQAX-UHFFFAOYSA-N 2 0 316.413 0.325 40 0 DCABRP C[NH+](C)CC(=O)N1Cc2ccnn2C[C@H](C[NH+]2CCCCC2)C1 ZINC000248048614 282057988 /nfs/dbraw/zinc/05/79/88/282057988.db2.gz WXGDDGYUXGLYOX-OAHLLOKOSA-N 2 0 319.453 0.889 40 0 DCABRP C[NH+](C)Cc1ccc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)cc1 ZINC000257242980 202975811 /nfs/dbraw/zinc/97/58/11/202975811.db2.gz IFBCZOVFEPVQNF-KRWDZBQOSA-N 2 0 305.422 0.887 40 0 DCABRP [NH3+]CC(=O)N1CCC[C@](O)(C[NH+]2CCC(F)(F)CC2)CC1 ZINC000257208586 303366507 /nfs/dbraw/zinc/36/65/07/303366507.db2.gz BMTLRWHZILBYJG-CYBMUJFWSA-N 2 0 305.369 0.420 40 0 DCABRP O=C1NCC[C@@]12C[N@H+](Cc1cccnc1)CC21CC[NH2+]CC1 ZINC000306131691 231087661 /nfs/dbraw/zinc/08/76/61/231087661.db2.gz KMTKTQWIFDVUAT-QGZVFWFLSA-N 2 0 300.406 0.773 40 0 DCABRP CNc1cc(CN(C)C(=O)C[NH+](C)C)nc([C@H]2CCC[NH2+]C2)n1 ZINC000019709552 395691049 /nfs/dbraw/zinc/69/10/49/395691049.db2.gz JWNMANATCLAZOV-LBPRGKRZSA-N 2 0 320.441 0.505 40 0 DCABRP C[NH+](C)C[C@@]1(O)CCN(C(=O)CC[N@H+](C)Cc2ccccn2)C1 ZINC000257320614 203046083 /nfs/dbraw/zinc/04/60/83/203046083.db2.gz VXOQAQVCPSLFSG-KRWDZBQOSA-N 2 0 320.437 0.429 40 0 DCABRP CC[N@H+](Cc1ccncc1)C[C@@]1(O)CCN(C(=O)C[NH2+]C)C1 ZINC000257247754 279241628 /nfs/dbraw/zinc/24/16/28/279241628.db2.gz JAHYGVNEALVHCK-INIZCTEOSA-N 2 0 306.410 0.086 40 0 DCABRP [NH3+]CCC(=O)N1CCC[C@](O)(C[NH+]2CCC(F)(F)CC2)CC1 ZINC000257267032 303371897 /nfs/dbraw/zinc/37/18/97/303371897.db2.gz MFRMVLKCJDUQDP-CQSZACIVSA-N 2 0 319.396 0.810 40 0 DCABRP CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C1(C[NH3+])C[NH3+] ZINC000218144169 257130798 /nfs/dbraw/zinc/13/07/98/257130798.db2.gz HUUCMBCUMFBAET-QWHCGFSZSA-N 2 0 312.391 0.220 40 0 DCABRP CCNc1nc(NCCN2CC[NH+](C)CC2)cc(C2CC2)[nH+]1 ZINC000328972084 416143681 /nfs/dbraw/zinc/14/36/81/416143681.db2.gz DSUVMQKKEKATTB-UHFFFAOYSA-N 2 0 304.442 0.289 40 0 DCABRP [NH3+]CC(=O)N1CCC[C@@](O)(C[NH+]2CCC(F)(F)CC2)CC1 ZINC000257208587 396038373 /nfs/dbraw/zinc/03/83/73/396038373.db2.gz BMTLRWHZILBYJG-ZDUSSCGKSA-N 2 0 305.369 0.420 40 0 DCABRP C(COCCSC1=[NH+]CCN1)OCCSC1=[NH+]CCN1 ZINC000001680762 395681183 /nfs/dbraw/zinc/68/11/83/395681183.db2.gz LVVNXEJGLLYPQJ-UHFFFAOYSA-N 2 0 318.468 0.404 40 0 DCABRP C[N@@H+]1CCC[C@](C)(C(=O)N2CC[C@@](O)(C[NH+]3CCCC3)C2)C1 ZINC000257243509 416335009 /nfs/dbraw/zinc/33/50/09/416335009.db2.gz IHILWRBKLDRXBH-DLBZAZTESA-N 2 0 309.454 0.778 40 0 DCABRP OCC[NH+]1CCC2(CC1)COCC[N@H+](Cc1ccncc1)C2 ZINC000096240066 275046802 /nfs/dbraw/zinc/04/68/02/275046802.db2.gz LOQLGQSTQLFCMM-UHFFFAOYSA-N 2 0 305.422 0.988 40 0 DCABRP Cn1cc(C[N@@H+]2CC[C@@H]3[C@H]2CCC(=O)N3CC[NH+](C)C)cn1 ZINC000096092196 395744282 /nfs/dbraw/zinc/74/42/82/395744282.db2.gz SKELPEWNWVNPKB-HUUCEWRRSA-N 2 0 305.426 0.547 40 0 DCABRP COc1ccc(C[N@H+](C)C[C@@]2(O)CCN(C(=O)CC[NH3+])C2)cc1 ZINC000257318571 203042498 /nfs/dbraw/zinc/04/24/98/203042498.db2.gz VOMYVTOHNYGCBZ-KRWDZBQOSA-N 2 0 321.421 0.439 40 0 DCABRP CNc1cc(CN(C)C(=O)C[NH+](C)C)nc([C@H]2CCC[NH2+]2)n1 ZINC000019760682 395690956 /nfs/dbraw/zinc/69/09/56/395690956.db2.gz ZCJHZYGEDPVZPO-GFCCVEGCSA-N 2 0 306.414 0.463 40 0 DCABRP C[N@@H+]1CCC[C@@](C)(C(=O)N2CC[C@@](O)(C[NH+]3CCCC3)C2)C1 ZINC000257243510 416334867 /nfs/dbraw/zinc/33/48/67/416334867.db2.gz IHILWRBKLDRXBH-IAGOWNOFSA-N 2 0 309.454 0.778 40 0 DCABRP C[NH+]1CCN(CCNc2cc(C3CC3)[nH+]c(NC3CC3)n2)CC1 ZINC000329035415 416145266 /nfs/dbraw/zinc/14/52/66/416145266.db2.gz REIWYFILCRSBEL-UHFFFAOYSA-N 2 0 316.453 0.431 40 0 DCABRP Cc1cc2nc(CCNC(=O)[C@@H]3C[NH2+]CCO3)[nH]c2cc1C ZINC000257243548 416334856 /nfs/dbraw/zinc/33/48/56/416334856.db2.gz IHMSEMSODVVPRJ-AWEZNQCLSA-N 2 0 302.378 0.827 40 0 DCABRP CC(C)[NH+]1CCC(C(=O)N2[C@@H](CC(N)=O)CC[C@H]2C[NH3+])CC1 ZINC000257253148 279479297 /nfs/dbraw/zinc/47/92/97/279479297.db2.gz JXTRIBWDTIBSOY-KGLIPLIRSA-N 2 0 310.442 0.301 40 0 DCABRP C[NH+](C)CCNc1nc(-c2noc(NCC[NH+](C)C)n2)no1 ZINC000000027760 395679612 /nfs/dbraw/zinc/67/96/12/395679612.db2.gz BKRHWYUQCUCVTN-UHFFFAOYSA-N 2 0 310.362 0.067 40 0 DCABRP C[NH+](C)CC(=O)N1Cc2ccnn2C[C@@H](C[NH+]2CCCCC2)C1 ZINC000248048611 276755856 /nfs/dbraw/zinc/75/58/56/276755856.db2.gz WXGDDGYUXGLYOX-HNNXBMFYSA-N 2 0 319.453 0.889 40 0 DCABRP O=C1NCC[C@]12C[N@H+](Cc1cccnc1)CC21CC[NH2+]CC1 ZINC000306131690 231087464 /nfs/dbraw/zinc/08/74/64/231087464.db2.gz KMTKTQWIFDVUAT-KRWDZBQOSA-N 2 0 300.406 0.773 40 0 DCABRP COC(=O)CN1CCC[N@H+](C)CCN(C)CCC[NH+](C)CC1 ZINC000068606331 396061017 /nfs/dbraw/zinc/06/10/17/396061017.db2.gz JZSPKEIFYCLMGC-UHFFFAOYSA-N 2 0 314.474 0.051 40 0 DCABRP C[NH+]1CCN(CC[NH2+][C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1 ZINC000089223466 395708795 /nfs/dbraw/zinc/70/87/95/395708795.db2.gz ANWKSWYCGFELGW-AWEZNQCLSA-N 2 0 312.458 0.833 40 0 DCABRP CN(C)/C=C(\C=[N+](C)C)c1cc(/C(C=[N+](C)C)=C/N(C)C)[nH]n1 ZINC000000028382 395679753 /nfs/dbraw/zinc/67/97/53/395679753.db2.gz SQFFXPJTYZWASZ-UHFFFAOYSA-N 2 0 318.469 0.901 40 0 DCABRP C[N@@H+]1CCC[C@](C)(C(=O)N2CC[C@](O)(C[NH+]3CCCC3)C2)C1 ZINC000257243511 416334885 /nfs/dbraw/zinc/33/48/85/416334885.db2.gz IHILWRBKLDRXBH-IRXDYDNUSA-N 2 0 309.454 0.778 40 0 DCABRP Nc1c[nH+]c(N2CCN(c3[nH+]cc(N)cc3N)CC2)c(N)c1 ZINC000031719312 274965639 /nfs/dbraw/zinc/96/56/39/274965639.db2.gz VYBAWXUKSQVEPT-UHFFFAOYSA-N 2 0 300.370 0.132 40 0 DCABRP O=C(NCCCCCCNC(=O)[C@@H]1CCC[NH2+]1)[C@@H]1CCC[NH2+]1 ZINC000005600388 181262241 /nfs/dbraw/zinc/26/22/41/181262241.db2.gz OXADJHVEVXHJSW-KBPBESRZSA-N 2 0 310.442 0.283 40 0 DCABRP CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)C1(C[NH3+])C[NH3+] ZINC000218144248 257130917 /nfs/dbraw/zinc/13/09/17/257130917.db2.gz HUUCMBCUMFBAET-STQMWFEESA-N 2 0 312.391 0.220 40 0 DCABRP C(C1CC1)[N@@H+]1CCOC[C@@]2(CC[C@@H](CN3CCOCC3)O2)C1 ZINC000107739708 415670279 /nfs/dbraw/zinc/67/02/79/415670279.db2.gz IFRHBCQUXJFFCV-DLBZAZTESA-N 2 0 310.438 0.979 40 0 DCABRP C[NH+]1CCC(c2nccnc2CNC(=O)C[NH+]2CCCC2)CC1 ZINC000257220218 396038697 /nfs/dbraw/zinc/03/86/97/396038697.db2.gz DKBAXJFFVIKPPW-UHFFFAOYSA-N 2 0 317.437 0.998 40 0 DCABRP C[NH+](C)CCOc1ccc(CN2C[C@H](O)[C@@H]([NH+](C)C)C2)cc1 ZINC000585272206 396642684 /nfs/dbraw/zinc/64/26/84/396642684.db2.gz JMZLKZIFVUKYKC-IRXDYDNUSA-N 2 0 307.438 0.734 40 0 DCABRP CC[N@H+](Cc1ccncc1)C[C@]1(O)CCN(C(=O)C[NH2+]C)C1 ZINC000257247755 396042577 /nfs/dbraw/zinc/04/25/77/396042577.db2.gz JAHYGVNEALVHCK-MRXNPFEDSA-N 2 0 306.410 0.086 40 0 DCABRP CCOC(=O)CN1CCC[N@H+](C)CCN(C)CCC[NH2+]CC1 ZINC000068605104 396061007 /nfs/dbraw/zinc/06/10/07/396061007.db2.gz DFXBPJHSWMEMAX-UHFFFAOYSA-N 2 0 314.474 0.099 40 0 DCABRP C[N@@H+]1CCC[C@@](C)(C(=O)N2CC[C@](O)(C[NH+]3CCCC3)C2)C1 ZINC000257243512 416334864 /nfs/dbraw/zinc/33/48/64/416334864.db2.gz IHILWRBKLDRXBH-SJORKVTESA-N 2 0 309.454 0.778 40 0 DCABRP C[NH+]1CCN(c2ncnc3c2cnn3C2CC[NH2+]CC2)CC1 ZINC000228934399 257214633 /nfs/dbraw/zinc/21/46/33/257214633.db2.gz CSTQKACMBQCIDC-UHFFFAOYSA-N 2 0 301.398 0.503 40 0 DCABRP CC(=O)N1[C@H](C[NH+](C)C)C[C@@H]2C[N@H+](Cc3cnn(C)c3)CC[C@@H]21 ZINC000247996456 395981049 /nfs/dbraw/zinc/98/10/49/395981049.db2.gz MPQZEZZFQVAQEN-IKGGRYGDSA-N 2 0 319.453 0.793 40 0 DCABRP C[NH+](C)C[C@]1(O)CCN(C(=O)CC[N@H+](C)Cc2ccccn2)C1 ZINC000257320615 203045283 /nfs/dbraw/zinc/04/52/83/203045283.db2.gz VXOQAQVCPSLFSG-QGZVFWFLSA-N 2 0 320.437 0.429 40 0 DCABRP CN(C)Cc1cc(CC2(NC3CC[NH+](C)CC3)COC2)no1 ZINC000067897805 415391225 /nfs/dbraw/zinc/39/12/25/415391225.db2.gz NBWNTTDLLPUVAP-UHFFFAOYSA-N 2 0 308.426 0.732 40 0 biogenic,in-vitro DCABRP Cn1cc(C[N@@H+]2CC[C@H]3[C@H]2CCC(=O)N3CC[NH+](C)C)cn1 ZINC000096056473 395742177 /nfs/dbraw/zinc/74/21/77/395742177.db2.gz SKELPEWNWVNPKB-CABCVRRESA-N 2 0 305.426 0.547 40 0 DCABRP C[NH+]1CCN(C[C@@H]2OC[C@H]([NH2+]Cc3ccc(F)cc3)[C@H]2O)CC1 ZINC000514289441 257216365 /nfs/dbraw/zinc/21/63/65/257216365.db2.gz UJNVZBBOVULGAZ-YESZJQIVSA-N 2 0 323.412 0.291 40 0 biogenic,in-vitro DCABRP CN1CCC[N@H+](C)CCN(CC[NH+](C)C)CCC[NH+](C)CC1 ZINC000068604183 396060482 /nfs/dbraw/zinc/06/04/82/396060482.db2.gz XWBGIJSTJCOBSR-UHFFFAOYSA-N 3 0 313.534 0.439 40 0 DCABRP C[NH2+]CC(=O)NCCCCCCCCCCNC(=O)C[NH2+]C ZINC000004945825 181177745 /nfs/dbraw/zinc/17/77/45/181177745.db2.gz LUVSPNQQIDWFMU-UHFFFAOYSA-N 2 0 314.474 0.778 40 0 DCABRP C[NH+]1CCN(CC[NH2+][C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1 ZINC000089223469 395708776 /nfs/dbraw/zinc/70/87/76/395708776.db2.gz ANWKSWYCGFELGW-CQSZACIVSA-N 2 0 312.458 0.833 40 0 DCABRP C(C1CC1)[N@@H+]1CCOC[C@]2(CC[C@@H](CN3CCOCC3)O2)C1 ZINC000107739705 415671465 /nfs/dbraw/zinc/67/14/65/415671465.db2.gz IFRHBCQUXJFFCV-IRXDYDNUSA-N 2 0 310.438 0.979 40 0 DCABRP Cc1cc(N)cc([C@@H]2CN(CC3(O)CCOCC3)CCO2)n1 ZINC000257218192 416334851 /nfs/dbraw/zinc/33/48/51/416334851.db2.gz DCEXHYFDXVXDDB-HNNXBMFYSA-N 2 0 307.394 0.887 40 0 DCABRP COc1ccc(C[N@H+](C)C[C@]2(O)CCN(C(=O)CC[NH3+])C2)cc1 ZINC000257318572 203043771 /nfs/dbraw/zinc/04/37/71/203043771.db2.gz VOMYVTOHNYGCBZ-QGZVFWFLSA-N 2 0 321.421 0.439 40 0 DCABRP Cn1cccc1C(=O)N1CC[N@@H+]2C[C@H](OCC[NH+](C)C)C[C@H]2C1 ZINC000096063743 395742742 /nfs/dbraw/zinc/74/27/42/395742742.db2.gz KTUMSTVHXNHSIU-LSDHHAIUSA-N 2 0 320.437 0.502 40 0 DCABRP C[NH2+]Cc1cc(N(C)C)nc([C@@H]2CCCN2C(=O)C[NH+](C)C)n1 ZINC000019760491 395691002 /nfs/dbraw/zinc/69/10/02/395691002.db2.gz CLMRIKGMZZRXJR-ZDUSSCGKSA-N 2 0 320.441 0.487 40 0 DCABRP C[NH+](C)Cc1cnc(CC2CCN(C(=O)CC[NH3+])CC2)cn1 ZINC000257300105 203026522 /nfs/dbraw/zinc/02/65/22/203026522.db2.gz RSXZWXDBEZRHRP-UHFFFAOYSA-N 2 0 305.426 0.668 40 0 DCABRP c1cc(C(N2CC[NH2+]CC2)N2CC[NH2+]CC2)cc2c1OCO2 ZINC000019319018 182115143 /nfs/dbraw/zinc/11/51/43/182115143.db2.gz ASZPIRKUABZLDL-UHFFFAOYSA-N 2 0 304.394 0.224 40 0 in-vitro DCABRP Cc1cc2nc(CCNC(=O)[C@H]3C[NH2+]CCO3)[nH]c2cc1C ZINC000257243549 416335017 /nfs/dbraw/zinc/33/50/17/416335017.db2.gz IHMSEMSODVVPRJ-CQSZACIVSA-N 2 0 302.378 0.827 40 0 DCABRP O=C(NCCCCCCNC(=O)[C@H]1CCC[NH2+]1)[C@H]1CCC[NH2+]1 ZINC000005600256 181262352 /nfs/dbraw/zinc/26/23/52/181262352.db2.gz OXADJHVEVXHJSW-ZIAGYGMSSA-N 2 0 310.442 0.283 40 0 DCABRP C[N@@H+]1C[C@@H](C(=O)NCc2ccc(F)cc2)OC2(CC[NH2+]CC2)C1 ZINC000306131364 529816895 /nfs/dbraw/zinc/81/68/95/529816895.db2.gz KCLVAEVJNFYMBY-HNNXBMFYSA-N 2 0 321.396 0.895 40 0 DCABRP O=C(NCCCCCCNC(=O)[C@@H]1CCC[NH2+]1)[C@H]1CCC[NH2+]1 ZINC000005600254 181262383 /nfs/dbraw/zinc/26/23/83/181262383.db2.gz OXADJHVEVXHJSW-OKILXGFUSA-N 2 0 310.442 0.283 40 0 DCABRP C[NH+](C)Cc1ccc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)cc1 ZINC000257242981 396042466 /nfs/dbraw/zinc/04/24/66/396042466.db2.gz IFBCZOVFEPVQNF-QGZVFWFLSA-N 2 0 305.422 0.887 40 0 DCABRP C[NH+](C)Cc1cc(=O)n2c(n1)C[N@@H+](CC1CCOCC1)CCC2 ZINC000096059570 415576219 /nfs/dbraw/zinc/57/62/19/415576219.db2.gz CJLOKCUJJBIOGN-UHFFFAOYSA-N 2 0 320.437 0.937 40 0 DCABRP CC(C)Nc1nc(NCCN2CC[NH+](C)CC2)cc(C2CC2)[nH+]1 ZINC000328959914 529113014 /nfs/dbraw/zinc/11/30/14/529113014.db2.gz AVMOSGFUKCJJRF-UHFFFAOYSA-N 2 0 318.469 0.677 40 0 DCABRP C[NH+]1CCN(CCC[NH2+]C2CN(C(=O)OC(C)(C)C)C2)CC1 ZINC000089212482 395709068 /nfs/dbraw/zinc/70/90/68/395709068.db2.gz IJEBAQYWLMBEGQ-UHFFFAOYSA-N 2 0 312.458 0.833 40 0 DCABRP CC[N@H+](Cc1ccncc1)C[C@]1(O)CCCN(C(=O)C[NH3+])CC1 ZINC000257341117 203062679 /nfs/dbraw/zinc/06/26/79/203062679.db2.gz ZIWSVAOYNODJNZ-KRWDZBQOSA-N 2 0 320.437 0.606 40 0 DCABRP CNc1cc(CN(C)C(=O)C[NH+](C)C)nc([C@@H]2CCC[NH2+]C2)n1 ZINC000019709551 395690959 /nfs/dbraw/zinc/69/09/59/395690959.db2.gz JWNMANATCLAZOV-GFCCVEGCSA-N 2 0 320.441 0.505 40 0 DCABRP COCC[NH+]1CCC(NC(=O)N2CC[C@H]([NH+]3CCCC3)C2)CC1 ZINC000171053277 158379295 /nfs/dbraw/zinc/37/92/95/158379295.db2.gz JNHKCUBVJPSTDL-INIZCTEOSA-N 2 0 324.469 0.977 40 0 DCABRP C[NH+](C)CCNC(=O)[C@@H]1C[N@H+](C)[C@H]2c3ccccc3OC[C@H]21 ZINC001772595859 1157780603 /nfs/dbraw/zinc/78/06/03/1157780603.db2.gz OVINKWKAHMGCLP-YCPHGPKFSA-N 2 0 303.406 0.976 40 0 DCABRP C[N@H+](CC1CC[NH+](Cc2ccoc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291506 396648594 /nfs/dbraw/zinc/64/85/94/396648594.db2.gz PNNGOYSEZHOJEH-ZACQAIPSSA-N 2 0 324.421 0.544 40 0 DCABRP CNC(=O)C1([N@@H+]2CCC[C@H]2C(=O)NCC[NH+](C)C)CCCCC1 ZINC000096113082 290353732 /nfs/dbraw/zinc/35/37/32/290353732.db2.gz FZCDUUOOSHPBBA-AWEZNQCLSA-N 2 0 324.469 0.578 40 0 biogenic,in-vitro DCABRP CC[N@H+](Cc1ccncc1)C[C@@]1(O)CCCN(C(=O)C[NH3+])CC1 ZINC000257341118 203062048 /nfs/dbraw/zinc/06/20/48/203062048.db2.gz ZIWSVAOYNODJNZ-QGZVFWFLSA-N 2 0 320.437 0.606 40 0 DCABRP CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C1(C[NH3+])C[NH3+] ZINC000218144014 257130628 /nfs/dbraw/zinc/13/06/28/257130628.db2.gz HUUCMBCUMFBAET-CHWSQXEVSA-N 2 0 312.391 0.220 40 0 DCABRP CN1[C@@H](C(=O)NCC[NH+](C)C)C[C@@H]2C[N@@H+](Cc3ccco3)C[C@@H]21 ZINC000096063696 395742748 /nfs/dbraw/zinc/74/27/48/395742748.db2.gz UXYKIPCDHQJOIJ-BMFZPTHFSA-N 2 0 320.437 0.462 40 0 DCABRP C[NH+](C)Cc1ccc(C(=O)N2CC[N@H+](C)C[C@@H](C(N)=O)C2)cc1 ZINC000257212035 396037922 /nfs/dbraw/zinc/03/79/22/396037922.db2.gz CBQLPQVLVBTCKU-OAHLLOKOSA-N 2 0 318.421 0.237 40 0 DCABRP c1nn(C2CC[NH2+]CC2)c2nc[nH+]c(NN3CCOCC3)c12 ZINC000228941914 416327882 /nfs/dbraw/zinc/32/78/82/416327882.db2.gz WXYAWAXZNLSQMO-UHFFFAOYSA-N 2 0 303.370 0.410 40 0 DCABRP CCCC[NH2+]CC(=O)N1CCN(C(=O)C[NH2+]CCCC)CC1 ZINC000004895347 181169243 /nfs/dbraw/zinc/16/92/43/181169243.db2.gz MSXQOJGPKMONMG-UHFFFAOYSA-N 2 0 312.458 0.437 40 0 DCABRP C[NH+]1CCN(Cc2cnc3n2CC2(CC[NH+](C)CC2)OC3)CC1 ZINC000306130269 416103828 /nfs/dbraw/zinc/10/38/28/416103828.db2.gz JAOXSQGGZZELSR-UHFFFAOYSA-N 2 0 319.453 0.625 40 0 DCABRP OCCCNc1nc(NCCC2CC[NH2+]CC2)cc(C2CC2)[nH+]1 ZINC000328996555 416142989 /nfs/dbraw/zinc/14/29/89/416142989.db2.gz JKEQZYQOGVNMAI-UHFFFAOYSA-N 2 0 319.453 0.794 40 0 DCABRP C[N@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCCN(C(=O)C[NH3+])CC1 ZINC000257321593 203044307 /nfs/dbraw/zinc/04/43/07/203044307.db2.gz WCGXXFJSFCVQRE-QGZVFWFLSA-N 2 0 323.412 0.960 40 0 DCABRP Cc1cnc(N2CC[N@@H+]3C[C@H](OCC[NH+](C)C)C[C@H]3C2)nc1 ZINC000096183170 395747155 /nfs/dbraw/zinc/74/71/55/395747155.db2.gz FJHHFGFVUREYJA-LSDHHAIUSA-N 2 0 305.426 0.626 40 0 DCABRP Cc1cc(N)cc([C@H]2CN(C(=O)C[NH+]3CCCC3)CCO2)[nH+]1 ZINC000257319196 203042576 /nfs/dbraw/zinc/04/25/76/203042576.db2.gz VRFGVYITEOBABA-OAHLLOKOSA-N 2 0 304.394 0.968 40 0 DCABRP C[NH+]1CCC(N2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)CC1 ZINC000257260761 416334931 /nfs/dbraw/zinc/33/49/31/416334931.db2.gz LEFUKUCXYPEWOH-DGCLKSJQSA-N 2 0 310.423 0.012 40 0 DCABRP Cc1nc(CN2C[C@H](C(=O)N3CCCC3)[C@H]3OCC[C@H]32)c[nH]1 ZINC000108525904 395789776 /nfs/dbraw/zinc/78/97/76/395789776.db2.gz WQVGXCUMTAKIDG-RRFJBIMHSA-N 2 0 304.394 0.930 40 0 DCABRP CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C1(C[NH3+])C[NH3+] ZINC000218144080 257131032 /nfs/dbraw/zinc/13/10/32/257131032.db2.gz HUUCMBCUMFBAET-OLZOCXBDSA-N 2 0 312.391 0.220 40 0 DCABRP C[NH+](C)C/C=C/C(=O)N1CC[C@@H]2[C@H](C1)CCCC[N@@H+]2CC(N)=O ZINC000585289562 396647676 /nfs/dbraw/zinc/64/76/76/396647676.db2.gz KBHBRIDBXGDKIQ-SJKUQHEZSA-N 2 0 322.453 0.293 40 0 DCABRP CN(C(=O)/C=C/C[NH+](C)C)[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000585289741 396647757 /nfs/dbraw/zinc/64/77/57/396647757.db2.gz MWOVYKLXVUNYFC-FLNGQWPJSA-N 2 0 309.454 0.940 40 0 DCABRP COC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1N1CC[NH2+]CC1 ZINC000022462487 182322400 /nfs/dbraw/zinc/32/24/00/182322400.db2.gz FJYKRHNTBHJIFD-HZPDHXFCSA-N 2 0 303.406 0.565 40 0 DCABRP C[NH+](C)Cc1ccc(C(=O)N2CC[N@H+](C)C[C@H](C(N)=O)C2)cc1 ZINC000257212034 396038108 /nfs/dbraw/zinc/03/81/08/396038108.db2.gz CBQLPQVLVBTCKU-HNNXBMFYSA-N 2 0 318.421 0.237 40 0 DCABRP C[N@H+](Cc1ccc(F)cc1)C[C@]1(O)CCCN(C(=O)C[NH3+])CC1 ZINC000257321592 396046051 /nfs/dbraw/zinc/04/60/51/396046051.db2.gz WCGXXFJSFCVQRE-KRWDZBQOSA-N 2 0 323.412 0.960 40 0 DCABRP CN(C(=O)C[NH+]1CCCCC1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000257270938 416335042 /nfs/dbraw/zinc/33/50/42/416335042.db2.gz MWGHMLOPEJMOFD-IIAWOOMASA-N 2 0 306.410 0.892 40 0 DCABRP Cc1cc(N)cc([C@@H]2CN(C(=O)C[NH+]3CCCC3)CCO2)[nH+]1 ZINC000257319195 203044041 /nfs/dbraw/zinc/04/40/41/203044041.db2.gz VRFGVYITEOBABA-HNNXBMFYSA-N 2 0 304.394 0.968 40 0 DCABRP OCC[NH+]1CCC2(CC1)COCC[N@H+](Cc1cccnc1)C2 ZINC000096078296 285259049 /nfs/dbraw/zinc/25/90/49/285259049.db2.gz ZUXJYUFDRQJGJT-UHFFFAOYSA-N 2 0 305.422 0.988 40 0 DCABRP CC[NH+]1CCN(c2ncnc3c2cnn3C2CC[NH2+]CC2)CC1 ZINC000228935667 257214620 /nfs/dbraw/zinc/21/46/20/257214620.db2.gz CBGTYHICEOUZPB-UHFFFAOYSA-N 2 0 315.425 0.893 40 0 DCABRP NC(=[NH2+])SCCN(CCSC(N)=[NH2+])CCSC(N)=[NH2+] ZINC000031554209 395707223 /nfs/dbraw/zinc/70/72/23/395707223.db2.gz GGDUORJVTMUGNU-UHFFFAOYSA-N 3 0 323.517 0.168 40 0 DCABRP C[NH+](C)[C@@H]1CN(C(=O)CC[N@H+](C)Cc2cccnc2)C[C@H]1O ZINC000257329053 203052779 /nfs/dbraw/zinc/05/27/79/203052779.db2.gz XIERNRUFLLKKQO-HUUCEWRRSA-N 2 0 306.410 0.037 40 0 DCABRP COCC[NH+]1CCC(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)CC1 ZINC000171053282 158379964 /nfs/dbraw/zinc/37/99/64/158379964.db2.gz JNHKCUBVJPSTDL-MRXNPFEDSA-N 2 0 324.469 0.977 40 0 DCABRP