smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]([NH2+][C@@H]1CCN(CC(F)(F)F)C1)c1ccccc1[O-] ZINC000155495432 197059957 /nfs/dbraw/zinc/05/99/57/197059957.db2.gz JNMNRALPBZSPLT-YPMHNXCESA-N 0 3 302.340 3.070 50 10 DGCAHN Cc1cc(O)c(CN2CCN(c3ccccc3F)CC2)cc1C ZINC000003350778 431290292 /nfs/dbraw/zinc/29/02/92/431290292.db2.gz RWSKLIMTSAZSPK-UHFFFAOYSA-N 0 3 314.404 3.470 50 10 DGCAHN CN(C)c1ccc([C@@H](CNC(=O)C2CCCCC2)N(C)C)cc1 ZINC000011025621 431470299 /nfs/dbraw/zinc/47/02/99/431470299.db2.gz SQRZODWBNJBEQS-GOSISDBHSA-N 0 3 317.477 3.052 50 10 DGCAHN Nc1ccc(N2CCN(CCc3c[nH]c4ccccc34)CC2)cc1 ZINC000011569722 431474886 /nfs/dbraw/zinc/47/48/86/431474886.db2.gz SKAGCIQRSWGOIS-UHFFFAOYSA-N 0 3 320.440 3.115 50 10 DGCAHN COCCN(Cc1ccc(C)cc1)Cc1c(O)cccc1OC ZINC000055325308 431980560 /nfs/dbraw/zinc/98/05/60/431980560.db2.gz PDQCCEUGEWUYTF-UHFFFAOYSA-N 0 3 315.413 3.358 50 10 DGCAHN C[C@H](NCc1ccc2c(c1)CCO2)c1ccc2c(c1)CCC(=O)N2 ZINC000054175699 431968954 /nfs/dbraw/zinc/96/89/54/431968954.db2.gz WRKMDQINVKLOIE-ZDUSSCGKSA-N 0 3 322.408 3.357 50 10 DGCAHN Cc1ccccc1N1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000055543534 431983321 /nfs/dbraw/zinc/98/33/21/431983321.db2.gz OJLSQFRWOOYPPW-UHFFFAOYSA-N 0 3 309.457 3.383 50 10 DGCAHN [O-]c1ccccc1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000062183891 659308740 /nfs/dbraw/zinc/30/87/40/659308740.db2.gz HHOPUUVOOYZVEZ-UHFFFAOYSA-N 0 3 302.805 3.368 50 10 DGCAHN CN(C)c1ccc(CNCc2ccc(N3CCCC3=O)cc2)cc1 ZINC000015580737 182007948 /nfs/dbraw/zinc/00/79/48/182007948.db2.gz SKVPKVVEXLYAOR-UHFFFAOYSA-N 0 3 323.440 3.169 50 10 DGCAHN COc1cccc(C[N@@H+]2CCC[C@](CO)(CC(C)C)C2)c1[O-] ZINC000065394286 184334336 /nfs/dbraw/zinc/33/43/36/184334336.db2.gz ALBSJSQJPSRBKQ-SFHVURJKSA-N 0 3 307.434 3.021 50 10 DGCAHN COc1cccc(C[N@H+]2CCC[C@](CO)(CC(C)C)C2)c1[O-] ZINC000065394286 184334337 /nfs/dbraw/zinc/33/43/37/184334337.db2.gz ALBSJSQJPSRBKQ-SFHVURJKSA-N 0 3 307.434 3.021 50 10 DGCAHN O=C(C[C@@H](c1ccccc1[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000000191028 431142504 /nfs/dbraw/zinc/14/25/04/431142504.db2.gz HGKDAPBOUPXJKC-KRWDZBQOSA-N 0 3 316.445 3.322 50 10 DGCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[N@H+]1CCC[C@@H](O)C1 ZINC000011872836 431483739 /nfs/dbraw/zinc/48/37/39/431483739.db2.gz MKVLEQDNJJDCSW-QGZVFWFLSA-N 0 3 301.361 3.155 50 10 DGCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[N@@H+]1CCC[C@@H](O)C1 ZINC000011872836 431483748 /nfs/dbraw/zinc/48/37/48/431483748.db2.gz MKVLEQDNJJDCSW-QGZVFWFLSA-N 0 3 301.361 3.155 50 10 DGCAHN COc1cccc(CN2CCC[C@@H]2c2c(C)noc2C)c1O ZINC000021720576 295297373 /nfs/dbraw/zinc/29/73/73/295297373.db2.gz DLVGAKAJGUDEKC-CQSZACIVSA-N 0 3 302.374 3.343 50 10 DGCAHN CCCN(CC(=O)N1CCc2ccccc21)Cc1ccccc1O ZINC000058192526 184086207 /nfs/dbraw/zinc/08/62/07/184086207.db2.gz BJQQKGWQSWMLPQ-UHFFFAOYSA-N 0 3 324.424 3.194 50 10 DGCAHN COc1ccc(O)c([C@H](C)NCc2cn(C)nc2C(C)(C)C)c1 ZINC000585139978 400127468 /nfs/dbraw/zinc/12/74/68/400127468.db2.gz WGBSHKBZCGRQHB-LBPRGKRZSA-N 0 3 317.433 3.283 50 10 DGCAHN CC[C@@H]([NH2+]Cc1cccnc1-n1ccnc1)c1ccccc1[O-] ZINC000155085866 400700319 /nfs/dbraw/zinc/70/03/19/400700319.db2.gz FRMSPYDSCMBARX-MRXNPFEDSA-N 0 3 308.385 3.214 50 10 DGCAHN C[C@H](NCc1cccc(O)c1)c1ccc(N2CCOCC2)cc1 ZINC000069849183 431228350 /nfs/dbraw/zinc/22/83/50/431228350.db2.gz JWMFBWRGDNVFDS-HNNXBMFYSA-N 0 3 312.413 3.080 50 10 DGCAHN CCOc1ncccc1CN[C@@H](C)c1cc(OC)ccc1O ZINC000097113248 431962036 /nfs/dbraw/zinc/96/20/36/431962036.db2.gz QKLSVLLLTGVVIK-LBPRGKRZSA-N 0 3 302.374 3.045 50 10 DGCAHN CSc1ccc(CN(CCO)Cc2cccc(C)c2O)cc1 ZINC000055413359 431982068 /nfs/dbraw/zinc/98/20/68/431982068.db2.gz AZSSPTVFDQUUSJ-UHFFFAOYSA-N 0 3 317.454 3.417 50 10 DGCAHN CSc1ccc(C[N@H+](CCO)Cc2cccc(C)c2[O-])cc1 ZINC000055413359 431982069 /nfs/dbraw/zinc/98/20/69/431982069.db2.gz AZSSPTVFDQUUSJ-UHFFFAOYSA-N 0 3 317.454 3.417 50 10 DGCAHN CSc1ccc(C[N@@H+](CCO)Cc2cccc(C)c2[O-])cc1 ZINC000055413359 431982071 /nfs/dbraw/zinc/98/20/71/431982071.db2.gz AZSSPTVFDQUUSJ-UHFFFAOYSA-N 0 3 317.454 3.417 50 10 DGCAHN COc1cccc(CN2CCC[C@H]2c2c(C)noc2C)c1O ZINC000021720578 182286693 /nfs/dbraw/zinc/28/66/93/182286693.db2.gz DLVGAKAJGUDEKC-AWEZNQCLSA-N 0 3 302.374 3.343 50 10 DGCAHN COc1ccc(N2CCN(Cc3sccc3C)CC2)cc1 ZINC000055543539 134777595 /nfs/dbraw/zinc/77/75/95/134777595.db2.gz LNJSDZKZGBFIMP-UHFFFAOYSA-N 0 3 302.443 3.387 50 10 DGCAHN CCn1cc(CN(Cc2cccc(OC)c2O)CC(C)C)cn1 ZINC000055414500 431982033 /nfs/dbraw/zinc/98/20/33/431982033.db2.gz BVZBYVPXBHFUSJ-UHFFFAOYSA-N 0 3 317.433 3.275 50 10 DGCAHN CCc1cc([C@H]2CCCN2Cc2cccc(OC)c2O)on1 ZINC000064984411 432010005 /nfs/dbraw/zinc/01/00/05/432010005.db2.gz IQDIYIXWPYXMFJ-CQSZACIVSA-N 0 3 302.374 3.288 50 10 DGCAHN Cc1cc(O)c(CN2CCN(Cc3ccccc3)CC2)cc1C ZINC000022932971 182341779 /nfs/dbraw/zinc/34/17/79/182341779.db2.gz KLBGKCGHUZNEMQ-UHFFFAOYSA-N 0 3 310.441 3.327 50 10 DGCAHN CCOc1cccc(CNCc2cc(OC)ccc2OC)c1O ZINC000057476964 184039805 /nfs/dbraw/zinc/03/98/05/184039805.db2.gz GQCBTIGEKHKOMD-UHFFFAOYSA-N 0 3 317.385 3.098 50 10 DGCAHN CC[C@@H]([NH2+][C@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1[O-] ZINC000156379880 197108456 /nfs/dbraw/zinc/10/84/56/197108456.db2.gz AKSOBNMHDXITFI-DOTOQJQBSA-N 0 3 316.445 3.224 50 10 DGCAHN COc1ccc(CNCc2ccc(OC)c(OC)c2)cc1C ZINC000000110901 431125508 /nfs/dbraw/zinc/12/55/08/431125508.db2.gz FGUUTSPUVADYBR-UHFFFAOYSA-N 0 3 301.386 3.311 50 10 biogenic DGCAHN CN(Cc1ccc(Cl)cc1)Cc1cc2c(cc1O)OCO2 ZINC000008132223 431380759 /nfs/dbraw/zinc/38/07/59/431380759.db2.gz VOPOXAUFCHDYOB-UHFFFAOYSA-N 0 3 305.761 3.406 50 10 DGCAHN CCOC(=O)[C@@H]1CCCN(C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000004007745 181062054 /nfs/dbraw/zinc/06/20/54/181062054.db2.gz HFGHBSYUGAGDJJ-QQOXCAACSA-N 0 3 316.445 3.041 50 10 DGCAHN [O-]c1ccccc1C[NH2+][C@H]1CCCN(Cc2ccccc2F)C1 ZINC000019219008 182107893 /nfs/dbraw/zinc/10/78/93/182107893.db2.gz XXCZMFOZZCKOMW-KRWDZBQOSA-N 0 3 314.404 3.286 50 10 DGCAHN C[N-][N+](=O)c1cc(Br)cc(Br)c1N ZINC000063772504 184288547 /nfs/dbraw/zinc/28/85/47/184288547.db2.gz MKCAFQFHZCUXKT-QXMHVHEDSA-N 0 3 308.961 3.018 50 10 DGCAHN COc1cccc(CN(C)Cc2ccc3nsnc3c2)c1O ZINC000065506190 184356809 /nfs/dbraw/zinc/35/68/09/184356809.db2.gz ANYZBTHOROUDHF-UHFFFAOYSA-N 0 3 315.398 3.038 50 10 DGCAHN CC[C@@H]([NH2+][C@@H]1CCN(CC(F)(F)F)C1)c1ccccc1[O-] ZINC000155495546 197059833 /nfs/dbraw/zinc/05/98/33/197059833.db2.gz JNMNRALPBZSPLT-DGCLKSJQSA-N 0 3 302.340 3.070 50 10 DGCAHN CN(C)c1ccc(/C=C/CN(CCO)Cc2ccccc2)cc1 ZINC000000214388 431148763 /nfs/dbraw/zinc/14/87/63/431148763.db2.gz CVLYLTKTMXXSRX-RMKNXTFCSA-N 0 3 310.441 3.260 50 10 DGCAHN CCN(CC)CCC[NH2+]Cc1cc(Cl)c2cccnc2c1[O-] ZINC000001571039 431228558 /nfs/dbraw/zinc/22/85/58/431228558.db2.gz HOFHLRCDGWSLHX-UHFFFAOYSA-N 0 3 321.852 3.415 50 10 in-man DGCAHN CC[NH+](CC)CCCNCc1cc(Cl)c2cccnc2c1[O-] ZINC000001571039 431228566 /nfs/dbraw/zinc/22/85/66/431228566.db2.gz HOFHLRCDGWSLHX-UHFFFAOYSA-N 0 3 321.852 3.415 50 10 in-man DGCAHN COc1ccc(CNCc2ccc(N3CCCC3=O)cc2)cc1C ZINC000012918598 431534789 /nfs/dbraw/zinc/53/47/89/431534789.db2.gz UBMRHRSROMVDMZ-UHFFFAOYSA-N 0 3 324.424 3.420 50 10 DGCAHN C[C@@H](CO)C[N@H+](Cc1ccccc1)Cc1cc(F)ccc1[O-] ZINC000055227107 431978717 /nfs/dbraw/zinc/97/87/17/431978717.db2.gz OYVLERQZSNZIIT-CQSZACIVSA-N 0 3 303.377 3.162 50 10 DGCAHN C[C@@H](CO)C[N@@H+](Cc1ccccc1)Cc1cc(F)ccc1[O-] ZINC000055227107 431978719 /nfs/dbraw/zinc/97/87/19/431978719.db2.gz OYVLERQZSNZIIT-CQSZACIVSA-N 0 3 303.377 3.162 50 10 DGCAHN COc1cccc(C[N@@H+]2CCCC[C@H]2CCn2ccnc2)c1[O-] ZINC000065409276 184339795 /nfs/dbraw/zinc/33/97/95/184339795.db2.gz SZFSFQKGZQFXGR-INIZCTEOSA-N 0 3 315.417 3.042 50 10 DGCAHN COc1cccc(C[N@H+]2CCCC[C@H]2CCn2ccnc2)c1[O-] ZINC000065409276 184339796 /nfs/dbraw/zinc/33/97/96/184339796.db2.gz SZFSFQKGZQFXGR-INIZCTEOSA-N 0 3 315.417 3.042 50 10 DGCAHN CC[C@H]([NH2+][C@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1[O-] ZINC000156379768 197108855 /nfs/dbraw/zinc/10/88/55/197108855.db2.gz AKSOBNMHDXITFI-RDJZCZTQSA-N 0 3 316.445 3.224 50 10 DGCAHN CSc1ccc(CN(C)Cc2cc3c(cc2O)OCO3)cc1 ZINC000008985979 431419105 /nfs/dbraw/zinc/41/91/05/431419105.db2.gz STSWIRYAMLZGPP-UHFFFAOYSA-N 0 3 317.410 3.475 50 10 DGCAHN COc1cccc(C[N@@H+]2CCCC[C@H]2CCn2cccn2)c1[O-] ZINC000065419756 184341370 /nfs/dbraw/zinc/34/13/70/184341370.db2.gz TVIXWAKPJFUSMB-INIZCTEOSA-N 0 3 315.417 3.042 50 10 DGCAHN COc1cccc(C[N@H+]2CCCC[C@H]2CCn2cccn2)c1[O-] ZINC000065419756 184341372 /nfs/dbraw/zinc/34/13/72/184341372.db2.gz TVIXWAKPJFUSMB-INIZCTEOSA-N 0 3 315.417 3.042 50 10 DGCAHN CC[C@H]([NH2+]Cc1cccnc1-n1cccn1)c1ccccc1[O-] ZINC000155084641 288050707 /nfs/dbraw/zinc/05/07/07/288050707.db2.gz BPNBZVOUDBYCLT-INIZCTEOSA-N 0 3 308.385 3.214 50 10 DGCAHN COc1ccc(N2CCC(NCc3ccc(C)o3)CC2)cc1 ZINC000071924589 431319727 /nfs/dbraw/zinc/31/97/27/431319727.db2.gz NQHSGFXOBSKCMC-UHFFFAOYSA-N 0 3 300.402 3.355 50 10 DGCAHN CCOc1cccc(CN(Cc2cnn(C)c2)CC(C)C)c1O ZINC000055254633 431979734 /nfs/dbraw/zinc/97/97/34/431979734.db2.gz ODDALRPCTKVVLR-UHFFFAOYSA-N 0 3 317.433 3.183 50 10 DGCAHN COc1ccc(O)c([C@@H](C)NCc2cccc(OC)c2F)c1 ZINC000845971831 618051546 /nfs/dbraw/zinc/05/15/46/618051546.db2.gz NGNDFLOWDCOWSV-LLVKDONJSA-N 0 3 305.349 3.399 50 10 DGCAHN Cc1ccsc1[C@@H]1CC[N@H+](Cc2cc(C)ccc2[O-])C[C@H]1O ZINC000065375885 184331586 /nfs/dbraw/zinc/33/15/86/184331586.db2.gz RSRNZZIQICYYGC-NVXWUHKLSA-N 0 3 317.454 3.421 50 10 DGCAHN Cc1ccsc1[C@@H]1CC[N@@H+](Cc2cc(C)ccc2[O-])C[C@H]1O ZINC000065375885 184331589 /nfs/dbraw/zinc/33/15/89/184331589.db2.gz RSRNZZIQICYYGC-NVXWUHKLSA-N 0 3 317.454 3.421 50 10 DGCAHN COc1ccc(N2CCN([C@H]3CCc4ccccc4C3)CC2)cc1 ZINC000023283279 431635031 /nfs/dbraw/zinc/63/50/31/431635031.db2.gz KDZGFWJZLNTLNB-FQEVSTJZSA-N 0 3 322.452 3.375 50 10 DGCAHN [O-]c1ccccc1C[NH2+][C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000019219005 182108091 /nfs/dbraw/zinc/10/80/91/182108091.db2.gz XXCZMFOZZCKOMW-QGZVFWFLSA-N 0 3 314.404 3.286 50 10 DGCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2ccccn2)CC1 ZINC000024203697 431638274 /nfs/dbraw/zinc/63/82/74/431638274.db2.gz YEHPLYBZDLJQAS-UHFFFAOYSA-N 0 3 319.408 3.263 50 10 DGCAHN CC[C@H]([NH2+]C1CCN(C(=O)OC(C)C)CC1)c1ccccc1[O-] ZINC000156554114 197122409 /nfs/dbraw/zinc/12/24/09/197122409.db2.gz ILEHGQLFAPBSEB-INIZCTEOSA-N 0 3 320.433 3.442 50 10 DGCAHN C[C@@H](NCc1ccc(N(C)C)cc1)c1ccc(-n2cncn2)cc1 ZINC000025364299 431653659 /nfs/dbraw/zinc/65/36/59/431653659.db2.gz BPAURIITMIEPMK-OAHLLOKOSA-N 0 3 321.428 3.184 50 10 DGCAHN C[C@@H](NCc1ccc2c(c1)CCO2)c1ccc2c(c1)CCC(=O)N2 ZINC000054175700 431968740 /nfs/dbraw/zinc/96/87/40/431968740.db2.gz WRKMDQINVKLOIE-CYBMUJFWSA-N 0 3 322.408 3.357 50 10 DGCAHN COc1ccc2nc3cc(Cl)ccc3c(NCCO)c2c1 ZINC000004897158 181169612 /nfs/dbraw/zinc/16/96/12/181169612.db2.gz YLWSSEWYRMDPDD-UHFFFAOYSA-N 0 3 302.761 3.454 50 10 DGCAHN CC[C@H]([NH2+]Cc1ccc([S@@](C)=O)cc1)c1ccccc1[O-] ZINC000156706775 197134776 /nfs/dbraw/zinc/13/47/76/197134776.db2.gz JNTCUISYNCLHMU-KKSFZXQISA-N 0 3 303.427 3.371 50 10 DGCAHN COc1ccc(N2CCN([C@@H]3CCc4ccccc4C3)CC2)cc1 ZINC000023283277 431635564 /nfs/dbraw/zinc/63/55/64/431635564.db2.gz KDZGFWJZLNTLNB-HXUWFJFHSA-N 0 3 322.452 3.375 50 10 DGCAHN COc1ccc([C@@H](C)NCc2ccc3c(c2)CCO3)cc1OC ZINC000054176309 431968603 /nfs/dbraw/zinc/96/86/03/431968603.db2.gz OILPWNLWYOXGHS-CYBMUJFWSA-N 0 3 313.397 3.490 50 10 DGCAHN CNC(=O)CC1CC[NH+](Cc2cc(C(C)(C)C)ccc2[O-])CC1 ZINC000067967503 432048125 /nfs/dbraw/zinc/04/81/25/432048125.db2.gz WKWUKRIHCYEBAR-UHFFFAOYSA-N 0 3 318.461 3.038 50 10 DGCAHN O=C1CCCN1c1ccc(CNCc2ccc3c(c2)CCO3)cc1 ZINC000043288815 183351655 /nfs/dbraw/zinc/35/16/55/183351655.db2.gz RRPNODWKOQXMQP-UHFFFAOYSA-N 0 3 322.408 3.038 50 10 DGCAHN COc1cccc(C[N@@H+]2CCCC[C@@H]2CCn2cccn2)c1[O-] ZINC000065419754 184341631 /nfs/dbraw/zinc/34/16/31/184341631.db2.gz TVIXWAKPJFUSMB-MRXNPFEDSA-N 0 3 315.417 3.042 50 10 DGCAHN COc1cccc(C[N@H+]2CCCC[C@@H]2CCn2cccn2)c1[O-] ZINC000065419754 184341632 /nfs/dbraw/zinc/34/16/32/184341632.db2.gz TVIXWAKPJFUSMB-MRXNPFEDSA-N 0 3 315.417 3.042 50 10 DGCAHN COc1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1 ZINC000071930761 400373727 /nfs/dbraw/zinc/37/37/27/400373727.db2.gz CRJJXHKBVLJRSW-UHFFFAOYSA-N 0 3 321.424 3.499 50 10 DGCAHN COc1cccc(C[NH2+][C@H](C)c2ccc(-n3ccnc3)cc2)c1[O-] ZINC000069568223 431200079 /nfs/dbraw/zinc/20/00/79/431200079.db2.gz XYQQMRWQOJSZIS-CQSZACIVSA-N 0 3 323.396 3.437 50 10 DGCAHN Oc1cc2c(cc1CN(Cc1ccc(F)cc1)C1CC1)OCO2 ZINC000008151323 431381218 /nfs/dbraw/zinc/38/12/18/431381218.db2.gz HNHKKZFQDNPXIQ-UHFFFAOYSA-N 0 3 315.344 3.425 50 10 DGCAHN CC[C@@H]([NH2+]Cc1cccnc1-n1cccn1)c1ccccc1[O-] ZINC000155084747 280191124 /nfs/dbraw/zinc/19/11/24/280191124.db2.gz BPNBZVOUDBYCLT-MRXNPFEDSA-N 0 3 308.385 3.214 50 10 DGCAHN COC1CCN(c2ccc(CN3CCSC[C@H]3C)cc2)CC1 ZINC000408519518 434583189 /nfs/dbraw/zinc/58/31/89/434583189.db2.gz OVPMOZOEPNIOSP-OAHLLOKOSA-N 0 3 320.502 3.239 50 10 DGCAHN O=C(NC1CC1)C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000058403863 184113067 /nfs/dbraw/zinc/11/30/67/184113067.db2.gz KIRGNWBMWDNHOW-UHFFFAOYSA-N 0 3 324.424 3.036 50 10 DGCAHN CCc1c[nH]nc1[C@@H]1CCC[N@H+](Cc2c([O-])cccc2OC)C1 ZINC000012150389 400147540 /nfs/dbraw/zinc/14/75/40/400147540.db2.gz VAYAGHAWCAMHOV-CQSZACIVSA-N 0 3 315.417 3.066 50 10 DGCAHN CCc1c[nH]nc1[C@@H]1CCC[N@@H+](Cc2c([O-])cccc2OC)C1 ZINC000012150389 400147543 /nfs/dbraw/zinc/14/75/43/400147543.db2.gz VAYAGHAWCAMHOV-CQSZACIVSA-N 0 3 315.417 3.066 50 10 DGCAHN CC(C)c1nn(C)cc1CNCCCSc1nccs1 ZINC000076017863 400627671 /nfs/dbraw/zinc/62/76/71/400627671.db2.gz JHYWQTYZTVLSJN-UHFFFAOYSA-N 0 3 310.492 3.272 50 10 DGCAHN CC[C@H]([NH2+]Cc1cccnc1-n1ccnc1)c1ccccc1[O-] ZINC000155085762 400700667 /nfs/dbraw/zinc/70/06/67/400700667.db2.gz FRMSPYDSCMBARX-INIZCTEOSA-N 0 3 308.385 3.214 50 10 DGCAHN C[C@H](CN1CCCC1=O)[NH2+]Cc1cc(-c2ccccc2)ccc1[O-] ZINC000071792547 431287884 /nfs/dbraw/zinc/28/78/84/431287884.db2.gz FZGJTGUYLPKELE-OAHLLOKOSA-N 0 3 324.424 3.160 50 10 DGCAHN COc1ccc(CC[NH2+][C@H](C)c2ccccc2[O-])cc1OC ZINC000089909763 431884979 /nfs/dbraw/zinc/88/49/79/431884979.db2.gz IYDLRECWRZIPMP-CYBMUJFWSA-N 0 3 301.386 3.303 50 10 DGCAHN C[C@@H](c1ccccn1)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000096486657 431953618 /nfs/dbraw/zinc/95/36/18/431953618.db2.gz AFVTXHKWDMEBPO-INIZCTEOSA-N 0 3 311.429 3.111 50 10 DGCAHN COc1cc(Br)cc(CN2CCC[C@H](C)C2)c1O ZINC000004988247 181185041 /nfs/dbraw/zinc/18/50/41/181185041.db2.gz NQRRMUBHDRADAP-JTQLQIEISA-N 0 3 314.223 3.395 50 10 DGCAHN CNC(=O)c1ccc(CN(C)Cc2cc(C)c(C)cc2O)cc1 ZINC000008188495 181533645 /nfs/dbraw/zinc/53/36/45/181533645.db2.gz SACFBPCTAJNSDT-UHFFFAOYSA-N 0 3 312.413 3.001 50 10 DGCAHN CCCOc1ccc(CNCc2cccc(OC)c2O)cc1 ZINC000040477119 183075422 /nfs/dbraw/zinc/07/54/22/183075422.db2.gz ROGHLPRAHXAQCH-UHFFFAOYSA-N 0 3 301.386 3.479 50 10 DGCAHN CCCOc1ccc(C[NH2+]Cc2cccc(OC)c2[O-])cc1 ZINC000040477119 183075425 /nfs/dbraw/zinc/07/54/25/183075425.db2.gz ROGHLPRAHXAQCH-UHFFFAOYSA-N 0 3 301.386 3.479 50 10 DGCAHN CC[C@@H]([NH2+]Cc1ccc([S@](C)=O)cc1)c1ccccc1[O-] ZINC000156706654 197135230 /nfs/dbraw/zinc/13/52/30/197135230.db2.gz JNTCUISYNCLHMU-IIBYNOLFSA-N 0 3 303.427 3.371 50 10 DGCAHN CCOC(=O)[C@H]1CCCN(C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000000219400 431147668 /nfs/dbraw/zinc/14/76/68/431147668.db2.gz HFGHBSYUGAGDJJ-UABRLCRWSA-N 0 3 316.445 3.041 50 10 DGCAHN COc1ccc(CNCc2cccs2)cc1Cn1ccnc1 ZINC000009740745 431444427 /nfs/dbraw/zinc/44/44/27/431444427.db2.gz TYQKAENRODXYJO-UHFFFAOYSA-N 0 3 313.426 3.291 50 10 DGCAHN O=C(CCC1CC[NH+](Cc2ccccc2[O-])CC1)N1CCCC1 ZINC000012432905 431510219 /nfs/dbraw/zinc/51/02/19/431510219.db2.gz LJPWOMOWSRVHGJ-UHFFFAOYSA-N 0 3 316.445 3.007 50 10 DGCAHN C[C@H](NCc1ccc(N(C)C)cc1)c1ccc(-n2cncn2)cc1 ZINC000025364303 431654848 /nfs/dbraw/zinc/65/48/48/431654848.db2.gz BPAURIITMIEPMK-HNNXBMFYSA-N 0 3 321.428 3.184 50 10 DGCAHN COC(=O)c1ccc(CN(C)Cc2cc(C)c(C)cc2O)cc1 ZINC000032824933 431794400 /nfs/dbraw/zinc/79/44/00/431794400.db2.gz YGKDCDRTHRPJEP-UHFFFAOYSA-N 0 3 313.397 3.428 50 10 DGCAHN COc1ccc(O)c([C@H](C)NCc2cc(C(N)=O)cs2)c1 ZINC000328595645 534205519 /nfs/dbraw/zinc/20/55/19/534205519.db2.gz ZUOZTGSHZGXQGV-VIFPVBQESA-N 0 3 306.387 3.196 50 10 DGCAHN CN(C)c1ccc(CNCc2cnn(-c3ccccc3)c2)cc1 ZINC000015185204 181991477 /nfs/dbraw/zinc/99/14/77/181991477.db2.gz XUFXPGRELYWGDA-UHFFFAOYSA-N 0 3 306.413 3.228 50 10 DGCAHN C[C@@H](NCc1ccc2c(c1)CCO2)c1ccc2c(c1)OCCO2 ZINC000043288567 183351154 /nfs/dbraw/zinc/35/11/54/183351154.db2.gz OTHFYGVOGPJGEA-CYBMUJFWSA-N 0 3 311.381 3.244 50 10 DGCAHN COc1cc(CNCc2ccc(OC)c(C)c2)cc(OC)c1 ZINC000000172197 431140278 /nfs/dbraw/zinc/14/02/78/431140278.db2.gz PQUSACOEBTUTAO-UHFFFAOYSA-N 0 3 301.386 3.311 50 10 biogenic DGCAHN COC1CCN(c2ccc(CN3CCSC[C@@H]3C)cc2)CC1 ZINC000408519517 434584644 /nfs/dbraw/zinc/58/46/44/434584644.db2.gz OVPMOZOEPNIOSP-HNNXBMFYSA-N 0 3 320.502 3.239 50 10 DGCAHN Cc1ccc(C)n1-c1ccc(C(=O)N[C@H]2CCN(C3CC3)C2)cc1 ZINC000084191439 545784364 /nfs/dbraw/zinc/78/43/64/545784364.db2.gz RFOUTUQBIGQMJZ-KRWDZBQOSA-N 0 3 323.440 3.061 50 10 DGCAHN Oc1cc2c(cc1CN1CCN(Cc3ccccc3)CC1)CCC2 ZINC000023472978 182361750 /nfs/dbraw/zinc/36/17/50/182361750.db2.gz VXCLHLQTSZGIQE-UHFFFAOYSA-N 0 3 322.452 3.199 50 10 DGCAHN COc1cccc(C[N@@H+]2CCCC[C@@H]2CCn2ccnc2)c1[O-] ZINC000065409275 184339826 /nfs/dbraw/zinc/33/98/26/184339826.db2.gz SZFSFQKGZQFXGR-MRXNPFEDSA-N 0 3 315.417 3.042 50 10 DGCAHN COc1cccc(C[N@H+]2CCCC[C@@H]2CCn2ccnc2)c1[O-] ZINC000065409275 184339827 /nfs/dbraw/zinc/33/98/27/184339827.db2.gz SZFSFQKGZQFXGR-MRXNPFEDSA-N 0 3 315.417 3.042 50 10 DGCAHN CC[C@H]([NH2+]Cc1ccc([S@](C)=O)cc1)c1ccccc1[O-] ZINC000156706517 197135252 /nfs/dbraw/zinc/13/52/52/197135252.db2.gz JNTCUISYNCLHMU-HRAATJIYSA-N 0 3 303.427 3.371 50 10 DGCAHN CC[C@@H]([NH2+]Cc1ccc([S@@](C)=O)cc1)c1ccccc1[O-] ZINC000156706907 197134793 /nfs/dbraw/zinc/13/47/93/197134793.db2.gz JNTCUISYNCLHMU-IERDGZPVSA-N 0 3 303.427 3.371 50 10 DGCAHN Cc1nc2sccn2c1CNCCCSc1nccs1 ZINC000084044684 545782956 /nfs/dbraw/zinc/78/29/56/545782956.db2.gz OUZKNBDAWHCKBW-UHFFFAOYSA-N 0 3 324.500 3.433 50 10 DGCAHN CCc1cc([C@@H]2CCCN2Cc2cccc(OC)c2O)on1 ZINC000064984410 432010372 /nfs/dbraw/zinc/01/03/72/432010372.db2.gz IQDIYIXWPYXMFJ-AWEZNQCLSA-N 0 3 302.374 3.288 50 10 DGCAHN COc1cc(Br)cc(CN2CCC[C@@H](C)C2)c1O ZINC000004988243 181185324 /nfs/dbraw/zinc/18/53/24/181185324.db2.gz NQRRMUBHDRADAP-SNVBAGLBSA-N 0 3 314.223 3.395 50 10 DGCAHN Cc1cc([O-])c(C[NH2+]C[C@](C)(O)c2ccc(F)cc2F)cc1C ZINC000170642682 432075816 /nfs/dbraw/zinc/07/58/16/432075816.db2.gz KUGGPNNVZPTDTO-SFHVURJKSA-N 0 3 321.367 3.285 50 10 DGCAHN CN(C)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000019537066 182128955 /nfs/dbraw/zinc/12/89/55/182128955.db2.gz ZLLQOOIADRDNBM-UHFFFAOYSA-N 0 3 309.457 3.070 50 10 DGCAHN CC[C@@H]1CN(Cc2c(O)ccc3ccc(OC)cc32)CCO1 ZINC000027537359 431690325 /nfs/dbraw/zinc/69/03/25/431690325.db2.gz CNHGDQLCMUVKHI-CQSZACIVSA-N 0 3 301.386 3.165 50 10 DGCAHN C[C@H](c1ccccn1)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000096486658 431954157 /nfs/dbraw/zinc/95/41/57/431954157.db2.gz AFVTXHKWDMEBPO-MRXNPFEDSA-N 0 3 311.429 3.111 50 10 DGCAHN CCOc1ccccc1OCC[N@H+](C)Cc1cc(F)ccc1[O-] ZINC000055385614 431981270 /nfs/dbraw/zinc/98/12/70/431981270.db2.gz OUYMOMVOBRWLPQ-UHFFFAOYSA-N 0 3 319.376 3.441 50 10 DGCAHN CCOc1ccccc1OCC[N@@H+](C)Cc1cc(F)ccc1[O-] ZINC000055385614 431981271 /nfs/dbraw/zinc/98/12/71/431981271.db2.gz OUYMOMVOBRWLPQ-UHFFFAOYSA-N 0 3 319.376 3.441 50 10 DGCAHN COc1cccc(CN2CCN(c3ccccc3)C[C@H]2C)c1O ZINC000065528515 432012203 /nfs/dbraw/zinc/01/22/03/432012203.db2.gz GESFTQMZQBNXAG-OAHLLOKOSA-N 0 3 312.413 3.112 50 10 DGCAHN CCOC(=O)[C@H]1CCCN(Cc2ccc(N(CC)CC)cc2)C1 ZINC000016663036 182056517 /nfs/dbraw/zinc/05/65/17/182056517.db2.gz GLLHYZWJLGIRTP-KRWDZBQOSA-N 0 3 318.461 3.308 50 10 DGCAHN COc1cccc(C[N@@H+]2CCC[C@@](CO)(CC(C)C)C2)c1[O-] ZINC000065394285 184334847 /nfs/dbraw/zinc/33/48/47/184334847.db2.gz ALBSJSQJPSRBKQ-GOSISDBHSA-N 0 3 307.434 3.021 50 10 DGCAHN COc1cccc(C[N@H+]2CCC[C@@](CO)(CC(C)C)C2)c1[O-] ZINC000065394285 184334849 /nfs/dbraw/zinc/33/48/49/184334849.db2.gz ALBSJSQJPSRBKQ-GOSISDBHSA-N 0 3 307.434 3.021 50 10 DGCAHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@H](OCc3cccnc3)C2)c1 ZINC000065535549 184362682 /nfs/dbraw/zinc/36/26/82/184362682.db2.gz KVBCUPOFBIQRDL-SFHVURJKSA-N 0 3 312.413 3.277 50 10 DGCAHN Cc1ccc([O-])c(C[N@H+]2CCC[C@H](OCc3cccnc3)C2)c1 ZINC000065535549 184362684 /nfs/dbraw/zinc/36/26/84/184362684.db2.gz KVBCUPOFBIQRDL-SFHVURJKSA-N 0 3 312.413 3.277 50 10 DGCAHN CC[C@@H]([NH2+][C@@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1[O-] ZINC000156379650 197108818 /nfs/dbraw/zinc/10/88/18/197108818.db2.gz AKSOBNMHDXITFI-NVXWUHKLSA-N 0 3 316.445 3.224 50 10 DGCAHN COc1ccc(O)c([C@@H](C)NCc2cn(C)nc2C(C)(C)C)c1 ZINC000585139977 400127568 /nfs/dbraw/zinc/12/75/68/400127568.db2.gz WGBSHKBZCGRQHB-GFCCVEGCSA-N 0 3 317.433 3.283 50 10 DGCAHN Cc1cccc(CN(CCN(C)C)Cc2ccsc2)c1O ZINC000055099285 431976550 /nfs/dbraw/zinc/97/65/50/431976550.db2.gz MRQQTPNCDPVICS-UHFFFAOYSA-N 0 3 304.459 3.326 50 10 DGCAHN CCc1cc([C@@H]2CCCN2Cc2ccc(OC)cc2O)on1 ZINC000064984354 190706825 /nfs/dbraw/zinc/70/68/25/190706825.db2.gz WZAKIJOVSLMHCI-HNNXBMFYSA-N 0 3 302.374 3.288 50 10 DGCAHN CCOC(=O)[C@@H]1CCCN(Cc2ccc(N(CC)CC)cc2)C1 ZINC000016663033 182056510 /nfs/dbraw/zinc/05/65/10/182056510.db2.gz GLLHYZWJLGIRTP-QGZVFWFLSA-N 0 3 318.461 3.308 50 10 DGCAHN Cc1cc([O-])c(C[NH+]2CCC(C(=O)N(C)C(C)C)CC2)cc1C ZINC000042095951 183232216 /nfs/dbraw/zinc/23/22/16/183232216.db2.gz DYKUBOBBMMBJAY-UHFFFAOYSA-N 0 3 318.461 3.088 50 10 DGCAHN C[C@H](NCc1ccc2c(c1)CCO2)c1ccc2c(c1)OCCO2 ZINC000043288565 183351395 /nfs/dbraw/zinc/35/13/95/183351395.db2.gz OTHFYGVOGPJGEA-ZDUSSCGKSA-N 0 3 311.381 3.244 50 10 DGCAHN C[C@@H](CN1CCCC1=O)[NH2+]Cc1cc(-c2ccccc2)ccc1[O-] ZINC000071792546 184842286 /nfs/dbraw/zinc/84/22/86/184842286.db2.gz FZGJTGUYLPKELE-HNNXBMFYSA-N 0 3 324.424 3.160 50 10 DGCAHN c1ccc2c(c1)OCC[C@@H]2NCc1ccc(N2CCOCC2)cc1 ZINC000071831318 431295290 /nfs/dbraw/zinc/29/52/90/431295290.db2.gz QRIKCXXDPPQHAI-IBGZPJMESA-N 0 3 324.424 3.137 50 10 DGCAHN CCOc1cccc(CN2CCN(c3ccccc3)CC2)c1O ZINC000055292238 431978972 /nfs/dbraw/zinc/97/89/72/431978972.db2.gz PDMOZHJPQUDNLC-UHFFFAOYSA-N 0 3 312.413 3.113 50 10 DGCAHN COc1ccc([C@H](C)NCc2ccc3c(c2)CCO3)cc1OC ZINC000054176308 431968373 /nfs/dbraw/zinc/96/83/73/431968373.db2.gz OILPWNLWYOXGHS-ZDUSSCGKSA-N 0 3 313.397 3.490 50 10 DGCAHN COc1ccc(O)c([C@@H](C)NCc2cc(C(N)=O)cs2)c1 ZINC000328595644 534202551 /nfs/dbraw/zinc/20/25/51/534202551.db2.gz ZUOZTGSHZGXQGV-SECBINFHSA-N 0 3 306.387 3.196 50 10 DGCAHN Cc1c(CN(C)Cc2cccc(C(C)(C)C)c2O)cnn1C ZINC000067514430 432032495 /nfs/dbraw/zinc/03/24/95/432032495.db2.gz AUFMCWBWSNXRES-UHFFFAOYSA-N 0 3 301.434 3.364 50 10 DGCAHN C[C@@H](NC1CCN(c2ccc3c(c2)CCC3)CC1)c1cnn(C)c1 ZINC000584896957 400123689 /nfs/dbraw/zinc/12/36/89/400123689.db2.gz XOKNZOIWSVMUHC-OAHLLOKOSA-N 0 3 324.472 3.228 50 10 DGCAHN C[C@H]([NH2+]Cc1ccccc1[O-])c1ccc(N2CCOCC2)cc1 ZINC000071792561 431288367 /nfs/dbraw/zinc/28/83/67/431288367.db2.gz XONCOAQAFKQDIC-HNNXBMFYSA-N 0 3 312.413 3.080 50 10 DGCAHN Oc1cc2c(cc1CN(Cc1cccs1)C1CC1)OCO2 ZINC000026636736 431678435 /nfs/dbraw/zinc/67/84/35/431678435.db2.gz GVQLLFMZLMAYJK-UHFFFAOYSA-N 0 3 303.383 3.347 50 10 DGCAHN Cc1cccc(CN2CCN(Cc3cccc(C)c3O)CC2)c1 ZINC000063882427 432007446 /nfs/dbraw/zinc/00/74/46/432007446.db2.gz TZFQKODDHLQFQH-UHFFFAOYSA-N 0 3 310.441 3.327 50 10 DGCAHN COc1cccc(CN2CCN(c3ccccc3)C[C@@H]2C)c1O ZINC000065528517 432012099 /nfs/dbraw/zinc/01/20/99/432012099.db2.gz GESFTQMZQBNXAG-HNNXBMFYSA-N 0 3 312.413 3.112 50 10 DGCAHN CN(Cc1cccc(Cl)c1)Cc1cc2c(cc1O)OCO2 ZINC000005067700 181200055 /nfs/dbraw/zinc/20/00/55/181200055.db2.gz ZYZIXXHQFKRKNV-UHFFFAOYSA-N 0 3 305.761 3.406 50 10 DGCAHN CC[C@@H]([NH2+][C@H]1CCN(c2ncccc2F)C1)c1ccccc1[O-] ZINC000156320934 197104075 /nfs/dbraw/zinc/10/40/75/197104075.db2.gz OPMVXRSOKHXORQ-XJKSGUPXSA-N 0 3 315.392 3.246 50 10 DGCAHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@@H](OCc3cccnc3)C2)c1 ZINC000065535551 184362633 /nfs/dbraw/zinc/36/26/33/184362633.db2.gz KVBCUPOFBIQRDL-GOSISDBHSA-N 0 3 312.413 3.277 50 10 DGCAHN Cc1ccc([O-])c(C[N@H+]2CCC[C@@H](OCc3cccnc3)C2)c1 ZINC000065535551 184362634 /nfs/dbraw/zinc/36/26/34/184362634.db2.gz KVBCUPOFBIQRDL-GOSISDBHSA-N 0 3 312.413 3.277 50 10 DGCAHN CC[C@@H]([NH2+]Cc1cn(C)nc1C(F)(F)F)c1ccccc1[O-] ZINC000156843462 197144491 /nfs/dbraw/zinc/14/44/91/197144491.db2.gz RNBMPNMBJZALBS-GFCCVEGCSA-N 0 3 313.323 3.385 50 10 DGCAHN COc1ccc(CC[NH2+][C@@H](C)c2ccccc2[O-])cc1OC ZINC000089909760 431884959 /nfs/dbraw/zinc/88/49/59/431884959.db2.gz IYDLRECWRZIPMP-ZDUSSCGKSA-N 0 3 301.386 3.303 50 10 DGCAHN CN1CCCc2cc(CNCc3c[nH]nc3C(C)(C)C)ccc21 ZINC000058476973 431996439 /nfs/dbraw/zinc/99/64/39/431996439.db2.gz POVHNBVNAGORAQ-UHFFFAOYSA-N 0 3 312.461 3.379 50 10 DGCAHN COc1ccc(O)c([C@H](C)NCc2cccc(OC)c2F)c1 ZINC000845971833 618050902 /nfs/dbraw/zinc/05/09/02/618050902.db2.gz NGNDFLOWDCOWSV-NSHDSACASA-N 0 3 305.349 3.399 50 10 DGCAHN COc1ccc([O-])c([C@H](C)[NH2+]CCCCn2ccnc2C)c1 ZINC000097033262 185399827 /nfs/dbraw/zinc/39/98/27/185399827.db2.gz LPMHQZGTYSQYFB-ZDUSSCGKSA-N 0 3 303.406 3.037 50 10 DGCAHN CCc1c[nH]nc1[C@H]1CCC[N@H+](Cc2c([O-])cccc2OC)C1 ZINC000012150390 400148394 /nfs/dbraw/zinc/14/83/94/400148394.db2.gz VAYAGHAWCAMHOV-AWEZNQCLSA-N 0 3 315.417 3.066 50 10 DGCAHN CCc1c[nH]nc1[C@H]1CCC[N@@H+](Cc2c([O-])cccc2OC)C1 ZINC000012150390 400148400 /nfs/dbraw/zinc/14/84/00/400148400.db2.gz VAYAGHAWCAMHOV-AWEZNQCLSA-N 0 3 315.417 3.066 50 10 DGCAHN COc1cc2c(cc1OC)[C@@H](c1ccc(N(C)C)cc1)NCC2 ZINC000000128191 277394686 /nfs/dbraw/zinc/39/46/86/277394686.db2.gz NCRQQAJAESRBPY-LJQANCHMSA-N 0 3 312.413 3.005 50 10 biogenic,in-vitro DGCAHN CN(Cc1ccc2c(c1)OCO2)Cc1cc2c(cc1O)CCC2 ZINC000014095426 431579749 /nfs/dbraw/zinc/57/97/49/431579749.db2.gz GCEMUQHXMNFHHQ-UHFFFAOYSA-N 0 3 311.381 3.242 50 10 DGCAHN CCOc1cccc(CN(CCO)Cc2cccc(C)c2O)c1 ZINC000055211516 431978002 /nfs/dbraw/zinc/97/80/02/431978002.db2.gz GIQIOUHVLDOVKW-UHFFFAOYSA-N 0 3 315.413 3.094 50 10 DGCAHN C[C@H](CO)C[N@H+](Cc1ccccc1)Cc1cc(F)ccc1[O-] ZINC000055227103 431978377 /nfs/dbraw/zinc/97/83/77/431978377.db2.gz OYVLERQZSNZIIT-AWEZNQCLSA-N 0 3 303.377 3.162 50 10 DGCAHN C[C@H](CO)C[N@@H+](Cc1ccccc1)Cc1cc(F)ccc1[O-] ZINC000055227103 431978378 /nfs/dbraw/zinc/97/83/78/431978378.db2.gz OYVLERQZSNZIIT-AWEZNQCLSA-N 0 3 303.377 3.162 50 10 DGCAHN CCOc1cccc(CN2CCC[C@H]2c2cc(C)no2)c1O ZINC000064984343 432010247 /nfs/dbraw/zinc/01/02/47/432010247.db2.gz HCGHFMHRMBIWNN-AWEZNQCLSA-N 0 3 302.374 3.424 50 10 DGCAHN CCc1cc([C@H]2CCCN2Cc2ccc(OC)cc2O)on1 ZINC000064984357 432010418 /nfs/dbraw/zinc/01/04/18/432010418.db2.gz WZAKIJOVSLMHCI-OAHLLOKOSA-N 0 3 302.374 3.288 50 10 DGCAHN CC[C@H]([NH2+][C@H]1CCN(c2ncccc2F)C1)c1ccccc1[O-] ZINC000156320816 197104252 /nfs/dbraw/zinc/10/42/52/197104252.db2.gz OPMVXRSOKHXORQ-BBRMVZONSA-N 0 3 315.392 3.246 50 10 DGCAHN C[C@H](NC1CCN(c2ccc3c(c2)CCC3)CC1)c1cnn(C)c1 ZINC000584896956 400123559 /nfs/dbraw/zinc/12/35/59/400123559.db2.gz XOKNZOIWSVMUHC-HNNXBMFYSA-N 0 3 324.472 3.228 50 10 DGCAHN [O-]c1ccccc1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000098211179 431980684 /nfs/dbraw/zinc/98/06/84/431980684.db2.gz APYNANOQMJASDO-UHFFFAOYSA-N 0 3 302.805 3.368 50 10 DGCAHN Oc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000019358781 182118037 /nfs/dbraw/zinc/11/80/37/182118037.db2.gz LGVQHNODQDQPFX-RMKNXTFCSA-N 0 3 308.425 3.223 50 10 DGCAHN CC[C@H]([NH2+][C@@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1[O-] ZINC000156379524 197108734 /nfs/dbraw/zinc/10/87/34/197108734.db2.gz AKSOBNMHDXITFI-WBVHZDCISA-N 0 3 316.445 3.224 50 10 DGCAHN COc1cc2c(cc1OC)[C@H](c1ccc(N(C)C)cc1)NCC2 ZINC000000128188 277394999 /nfs/dbraw/zinc/39/49/99/277394999.db2.gz NCRQQAJAESRBPY-IBGZPJMESA-N 0 3 312.413 3.005 50 10 biogenic,in-vitro DGCAHN C[C@@H]([NH2+]Cc1ccccc1[O-])c1ccc(N2CCOCC2)cc1 ZINC000071792562 431287260 /nfs/dbraw/zinc/28/72/60/431287260.db2.gz XONCOAQAFKQDIC-OAHLLOKOSA-N 0 3 312.413 3.080 50 10 DGCAHN CN(C)c1ccc([C@H](CNC(=O)C2CCCCC2)N(C)C)cc1 ZINC000011025619 431470408 /nfs/dbraw/zinc/47/04/08/431470408.db2.gz SQRZODWBNJBEQS-SFHVURJKSA-N 0 3 317.477 3.052 50 10 DGCAHN CC[C@H]1CN(Cc2c(O)ccc3ccc(OC)cc32)CCO1 ZINC000027537361 431689312 /nfs/dbraw/zinc/68/93/12/431689312.db2.gz CNHGDQLCMUVKHI-AWEZNQCLSA-N 0 3 301.386 3.165 50 10 DGCAHN Cc1cc([O-])c(C[NH2+]C[C@@](C)(O)c2ccc(F)cc2F)cc1C ZINC000170642684 432075545 /nfs/dbraw/zinc/07/55/45/432075545.db2.gz KUGGPNNVZPTDTO-GOSISDBHSA-N 0 3 321.367 3.285 50 10 DGCAHN CC[C@H]([NH2+]Cc1cn(C)nc1C(F)(F)F)c1ccccc1[O-] ZINC000156843310 197144617 /nfs/dbraw/zinc/14/46/17/197144617.db2.gz RNBMPNMBJZALBS-LBPRGKRZSA-N 0 3 313.323 3.385 50 10 DGCAHN CCOc1ccccc1N1CCN(Cc2ccccc2O)CC1 ZINC000023281654 431637679 /nfs/dbraw/zinc/63/76/79/431637679.db2.gz ALCOILSJRAMDPS-UHFFFAOYSA-N 0 3 312.413 3.113 50 10 DGCAHN CCOc1ncccc1CN[C@H](C)c1cc(OC)ccc1O ZINC000097113249 431961527 /nfs/dbraw/zinc/96/15/27/431961527.db2.gz QKLSVLLLTGVVIK-GFCCVEGCSA-N 0 3 302.374 3.045 50 10 DGCAHN Cc1ccccc1CN(CC[NH+](C)C)Cc1cccc(F)c1[O-] ZINC000055197285 302098711 /nfs/dbraw/zinc/09/87/11/302098711.db2.gz MWVNTUVXKIPWOP-UHFFFAOYSA-N 0 3 316.420 3.404 50 10 DGCAHN Cc1ccccc1C[N@@H+](CCN(C)C)Cc1cccc(F)c1[O-] ZINC000055197285 302098713 /nfs/dbraw/zinc/09/87/13/302098713.db2.gz MWVNTUVXKIPWOP-UHFFFAOYSA-N 0 3 316.420 3.404 50 10 DGCAHN Cc1ccccc1C[N@H+](CCN(C)C)Cc1cccc(F)c1[O-] ZINC000055197285 302098715 /nfs/dbraw/zinc/09/87/15/302098715.db2.gz MWVNTUVXKIPWOP-UHFFFAOYSA-N 0 3 316.420 3.404 50 10 DGCAHN C[NH+](C)C1(CC2CC2)CCN(Cc2cccc(F)c2[O-])CC1 ZINC000581811416 1092279297 /nfs/dbraw/zinc/27/92/97/1092279297.db2.gz XBYXMJJDHRASKG-UHFFFAOYSA-N 0 3 306.425 3.228 50 10 DGCAHN CCOc1cccc(CN2CCC[C@@H]2c2cc(C)no2)c1O ZINC000064984341 432010338 /nfs/dbraw/zinc/01/03/38/432010338.db2.gz HCGHFMHRMBIWNN-CQSZACIVSA-N 0 3 302.374 3.424 50 10 DGCAHN c1cc(CNCc2ccc3c(c2)OCCCO3)cc2c1OCC2 ZINC000067011213 432025651 /nfs/dbraw/zinc/02/56/51/432025651.db2.gz LVLCAAXDBPIXPW-UHFFFAOYSA-N 0 3 311.381 3.073 50 10 DGCAHN C[C@@H](NCc1cccc(O)c1)c1ccc(N2CCOCC2)cc1 ZINC000069849185 431228484 /nfs/dbraw/zinc/22/84/84/431228484.db2.gz JWMFBWRGDNVFDS-OAHLLOKOSA-N 0 3 312.413 3.080 50 10 DGCAHN O=C1CCCN1c1cccc(CNCc2ccc3c(c2)CCO3)c1 ZINC000054174959 431968301 /nfs/dbraw/zinc/96/83/01/431968301.db2.gz UYFXXTWKABPRSA-UHFFFAOYSA-N 0 3 322.408 3.038 50 10 DGCAHN Cc1ccc([O-])c(C[N@@H+]2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)c1 ZINC000065398062 184335841 /nfs/dbraw/zinc/33/58/41/184335841.db2.gz NTOKFSKZWPIKQF-PKOBYXMFSA-N 0 3 315.388 3.190 50 10 DGCAHN Cc1ccc([O-])c(C[N@H+]2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)c1 ZINC000065398062 184335843 /nfs/dbraw/zinc/33/58/43/184335843.db2.gz NTOKFSKZWPIKQF-PKOBYXMFSA-N 0 3 315.388 3.190 50 10 DGCAHN COc1ccc([O-])c([C@@H](C)[NH2+]CCCCn2ccnc2C)c1 ZINC000097033263 185399864 /nfs/dbraw/zinc/39/98/64/185399864.db2.gz LPMHQZGTYSQYFB-CYBMUJFWSA-N 0 3 303.406 3.037 50 10 DGCAHN CN(C)c1ccc(CNCc2ccc(-n3ccnc3)cc2)cc1 ZINC000017318110 182082808 /nfs/dbraw/zinc/08/28/08/182082808.db2.gz WQTUYEXUUYMBCA-UHFFFAOYSA-N 0 3 306.413 3.228 50 10 DGCAHN CC[C@H]([NH2+][C@@H]1CCN(c2ncccc2F)C1)c1ccccc1[O-] ZINC000156320558 197104407 /nfs/dbraw/zinc/10/44/07/197104407.db2.gz OPMVXRSOKHXORQ-CJNGLKHVSA-N 0 3 315.392 3.246 50 10 DGCAHN c1ccc2c(c1)OCC[C@H]2NCc1ccc(N2CCOCC2)cc1 ZINC000071831317 184860542 /nfs/dbraw/zinc/86/05/42/184860542.db2.gz QRIKCXXDPPQHAI-LJQANCHMSA-N 0 3 324.424 3.137 50 10 DGCAHN Cc1ccc(C)n1-c1ccc(C(=O)N[C@@H]2CCN(C3CC3)C2)cc1 ZINC000084191438 545785073 /nfs/dbraw/zinc/78/50/73/545785073.db2.gz RFOUTUQBIGQMJZ-QGZVFWFLSA-N 0 3 323.440 3.061 50 10 DGCAHN C[N@@H+]1CCc2c(Cl)c([O-])c(O)cc2[C@@H](c2ccccc2)C1 ZINC000005966783 181302342 /nfs/dbraw/zinc/30/23/42/181302342.db2.gz OZWXDWVFTIFZHS-CQSZACIVSA-N 0 3 303.789 3.371 50 10 in-vitro DGCAHN C[N@H+]1CCc2c(Cl)c([O-])c(O)cc2[C@@H](c2ccccc2)C1 ZINC000005966783 181302344 /nfs/dbraw/zinc/30/23/44/181302344.db2.gz OZWXDWVFTIFZHS-CQSZACIVSA-N 0 3 303.789 3.371 50 10 in-vitro DGCAHN CC[C@H]([NH2+][C@H]1CCN(CC(F)(F)F)C1)c1ccccc1[O-] ZINC000155495659 197059984 /nfs/dbraw/zinc/05/99/84/197059984.db2.gz JNMNRALPBZSPLT-AAEUAGOBSA-N 0 3 302.340 3.070 50 10 DGCAHN COc1cccc(C[NH2+][C@@H](C)c2ccc(-n3ccnc3)cc2)c1[O-] ZINC000069568221 431200484 /nfs/dbraw/zinc/20/04/84/431200484.db2.gz XYQQMRWQOJSZIS-AWEZNQCLSA-N 0 3 323.396 3.437 50 10 DGCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[N@H+]1CCC[C@H](O)C1 ZINC000011872837 431484834 /nfs/dbraw/zinc/48/48/34/431484834.db2.gz MKVLEQDNJJDCSW-KRWDZBQOSA-N 0 3 301.361 3.155 50 10 DGCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[N@@H+]1CCC[C@H](O)C1 ZINC000011872837 431484841 /nfs/dbraw/zinc/48/48/41/431484841.db2.gz MKVLEQDNJJDCSW-KRWDZBQOSA-N 0 3 301.361 3.155 50 10 DGCAHN CN(C)c1ccc(CNCc2ccccc2Cn2cccn2)cc1 ZINC000024773604 431642242 /nfs/dbraw/zinc/64/22/42/431642242.db2.gz HIUWBXGXCJFTDN-UHFFFAOYSA-N 0 3 320.440 3.287 50 10 DGCAHN Cc1cnc(CNC2CCN(c3ccc4c(c3)CCC4)CC2)cn1 ZINC000952970274 662209346 /nfs/dbraw/zinc/20/93/46/662209346.db2.gz UGQGYGXCHMBQAN-UHFFFAOYSA-N 0 3 322.456 3.032 50 10 DGCAHN CC[C@@H]([NH2+]C1CCN(C(=O)OC(C)C)CC1)c1ccccc1[O-] ZINC000156554243 197123148 /nfs/dbraw/zinc/12/31/48/197123148.db2.gz ILEHGQLFAPBSEB-MRXNPFEDSA-N 0 3 320.433 3.442 50 10 DGCAHN CC[C@@H]([NH2+][C@@H]1CCN(c2ncccc2F)C1)c1ccccc1[O-] ZINC000156320686 197104533 /nfs/dbraw/zinc/10/45/33/197104533.db2.gz OPMVXRSOKHXORQ-CZUORRHYSA-N 0 3 315.392 3.246 50 10 DGCAHN CC[C@@H]([NH2+][C@H]1CCN(CC(F)(F)F)C1)c1ccccc1[O-] ZINC000155495755 197060490 /nfs/dbraw/zinc/06/04/90/197060490.db2.gz JNMNRALPBZSPLT-WCQYABFASA-N 0 3 302.340 3.070 50 10 DGCAHN CCOC(=O)C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000000068877 431118817 /nfs/dbraw/zinc/11/88/17/431118817.db2.gz LHSFABKSUGCJKP-UHFFFAOYSA-N 0 3 313.397 3.321 50 10 DGCAHN O=C(C[C@H](c1ccccc1[O-])[NH+]1CCCCC1)N1CCCCC1 ZINC000000191024 431140949 /nfs/dbraw/zinc/14/09/49/431140949.db2.gz HGKDAPBOUPXJKC-QGZVFWFLSA-N 0 3 316.445 3.322 50 10 DGCAHN