smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@H]23)cc1 ZINC000005158401 181212163 /nfs/dbraw/zinc/21/21/63/181212163.db2.gz RQVBGXAJFORDKD-QYZOEREBSA-N 1 0 302.462 3.489 50 10 DGCARO COC(=O)c1c(C)oc2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c21 ZINC000005182564 181214344 /nfs/dbraw/zinc/21/43/44/181214344.db2.gz VFMWMPLQLSVWSN-NSHDSACASA-N 1 0 317.385 3.465 50 10 DGCARO COc1ccc(CC[NH2+]Cc2ccc(N(C)C)cc2)cc1OC ZINC000006027048 181307141 /nfs/dbraw/zinc/30/71/41/181307141.db2.gz VIMGWVIKTDDEQH-UHFFFAOYSA-N 1 0 314.429 3.102 50 10 DGCARO COc1cc2c(cc1OC)[C@H](c1cc(Cl)ccc1O)[NH2+]CC2 ZINC000019831527 182154809 /nfs/dbraw/zinc/15/48/09/182154809.db2.gz GEOZDSWKUCIYRL-QGZVFWFLSA-N 1 0 319.788 3.298 50 10 DGCARO CN(C)c1ccc(CN2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000023280820 182355766 /nfs/dbraw/zinc/35/57/66/182355766.db2.gz ILXOGKXVXYDXEM-UHFFFAOYSA-N 1 0 301.478 3.203 50 10 DGCARO CC[C@H]([NH2+][C@@H]1CCN(CC(F)(F)F)C1)c1ccccc1O ZINC000155495432 197059955 /nfs/dbraw/zinc/05/99/55/197059955.db2.gz JNMNRALPBZSPLT-YPMHNXCESA-N 1 0 302.340 3.070 50 10 DGCARO Cc1cc(O)c(C[NH+]2CCN(c3ccccc3F)CC2)cc1C ZINC000003350778 431290282 /nfs/dbraw/zinc/29/02/82/431290282.db2.gz RWSKLIMTSAZSPK-UHFFFAOYSA-N 1 0 314.404 3.470 50 10 DGCARO CN(C)c1ccc([C@@H](CNC(=O)C2CCCCC2)[NH+](C)C)cc1 ZINC000011025621 431470288 /nfs/dbraw/zinc/47/02/88/431470288.db2.gz SQRZODWBNJBEQS-GOSISDBHSA-N 1 0 317.477 3.052 50 10 DGCARO Nc1ccc(N2CC[NH+](CCc3c[nH]c4ccccc34)CC2)cc1 ZINC000011569722 431474876 /nfs/dbraw/zinc/47/48/76/431474876.db2.gz SKAGCIQRSWGOIS-UHFFFAOYSA-N 1 0 320.440 3.115 50 10 DGCARO COCC[N@H+](Cc1ccc(C)cc1)Cc1c(O)cccc1OC ZINC000055325308 431980555 /nfs/dbraw/zinc/98/05/55/431980555.db2.gz PDQCCEUGEWUYTF-UHFFFAOYSA-N 1 0 315.413 3.358 50 10 DGCARO C[C@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccc2c(c1)CCC(=O)N2 ZINC000054175699 431968953 /nfs/dbraw/zinc/96/89/53/431968953.db2.gz WRKMDQINVKLOIE-ZDUSSCGKSA-N 1 0 322.408 3.357 50 10 DGCARO Cc1ccccc1N1CC[NH+](Cc2ccc(N(C)C)cc2)CC1 ZINC000055543534 431983318 /nfs/dbraw/zinc/98/33/18/431983318.db2.gz OJLSQFRWOOYPPW-UHFFFAOYSA-N 1 0 309.457 3.383 50 10 DGCARO Oc1ccccc1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000062183891 659308734 /nfs/dbraw/zinc/30/87/34/659308734.db2.gz HHOPUUVOOYZVEZ-UHFFFAOYSA-N 1 0 302.805 3.368 50 10 DGCARO COc1cc(C[NH2+][C@@H]2CCN(C)[C@@H](C)C2)c(O)c(C(C)(C)C)c1 ZINC000585093616 1094997837 /nfs/dbraw/zinc/99/78/37/1094997837.db2.gz NRGIZYSLKGNLLS-DZGCQCFKSA-N 1 0 320.477 3.271 50 10 DGCARO CN(C)c1ccc(C[NH2+]Cc2ccc(N3CCCC3=O)cc2)cc1 ZINC000015580737 182007947 /nfs/dbraw/zinc/00/79/47/182007947.db2.gz SKVPKVVEXLYAOR-UHFFFAOYSA-N 1 0 323.440 3.169 50 10 DGCARO COc1cccc(C[N@@H+]2CCC[C@](CO)(CC(C)C)C2)c1O ZINC000065394286 184334334 /nfs/dbraw/zinc/33/43/34/184334334.db2.gz ALBSJSQJPSRBKQ-SFHVURJKSA-N 1 0 307.434 3.021 50 10 DGCARO O=C(C[C@@H](c1ccccc1O)[NH+]1CCCCC1)N1CCCCC1 ZINC000000191028 431142498 /nfs/dbraw/zinc/14/24/98/431142498.db2.gz HGKDAPBOUPXJKC-KRWDZBQOSA-N 1 0 316.445 3.322 50 10 DGCARO COc1ccc(C[NH2+][C@@H](Cn2cncn2)c2ccccc2)cc1C ZINC000071796160 431291064 /nfs/dbraw/zinc/29/10/64/431291064.db2.gz GNCDSYNQMSTFQE-SFHVURJKSA-N 1 0 322.412 3.126 50 10 DGCARO Oc1ccc(-c2ccc(F)cc2)cc1C[N@H+]1CCC[C@@H](O)C1 ZINC000011872836 431483715 /nfs/dbraw/zinc/48/37/15/431483715.db2.gz MKVLEQDNJJDCSW-QGZVFWFLSA-N 1 0 301.361 3.155 50 10 DGCARO COc1ccc(N2CCN(CC(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036046444 431833303 /nfs/dbraw/zinc/83/33/03/431833303.db2.gz CJCAXRAEAAIXTI-UHFFFAOYSA-N 1 0 324.424 3.009 50 10 DGCARO COc1cccc(C[N@@H+]2CCC[C@@H]2c2c(C)noc2C)c1O ZINC000021720576 295297368 /nfs/dbraw/zinc/29/73/68/295297368.db2.gz DLVGAKAJGUDEKC-CQSZACIVSA-N 1 0 302.374 3.343 50 10 DGCARO COc1ccccc1-n1ccnc1-c1ccc(O)c(C[NH+](C)C)c1 ZINC000071763220 191027351 /nfs/dbraw/zinc/02/73/51/191027351.db2.gz SYMDLNQTGPSUPN-UHFFFAOYSA-N 1 0 323.396 3.315 50 10 DGCARO CCC[N@H+](CC(=O)N1CCc2ccccc21)Cc1ccccc1O ZINC000058192526 184086204 /nfs/dbraw/zinc/08/62/04/184086204.db2.gz BJQQKGWQSWMLPQ-UHFFFAOYSA-N 1 0 324.424 3.194 50 10 DGCARO COc1ccc(O)c([C@H](C)[NH2+]Cc2cn(C)nc2C(C)(C)C)c1 ZINC000585139978 400127462 /nfs/dbraw/zinc/12/74/62/400127462.db2.gz WGBSHKBZCGRQHB-LBPRGKRZSA-N 1 0 317.433 3.283 50 10 DGCARO CC[C@@H]([NH2+]Cc1cccnc1-n1ccnc1)c1ccccc1O ZINC000155085866 400700308 /nfs/dbraw/zinc/70/03/08/400700308.db2.gz FRMSPYDSCMBARX-MRXNPFEDSA-N 1 0 308.385 3.214 50 10 DGCARO C[C@H]([NH2+]Cc1cccc(O)c1)c1ccc(N2CCOCC2)cc1 ZINC000069849183 431228329 /nfs/dbraw/zinc/22/83/29/431228329.db2.gz JWMFBWRGDNVFDS-HNNXBMFYSA-N 1 0 312.413 3.080 50 10 DGCARO C[C@@H]1c2ccsc2CC[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000008186849 431384066 /nfs/dbraw/zinc/38/40/66/431384066.db2.gz IVNQJTWKMIEPSK-SNVBAGLBSA-N 1 0 303.383 3.302 50 10 DGCARO CCOc1ncccc1C[NH2+][C@@H](C)c1cc(OC)ccc1O ZINC000097113248 431962035 /nfs/dbraw/zinc/96/20/35/431962035.db2.gz QKLSVLLLTGVVIK-LBPRGKRZSA-N 1 0 302.374 3.045 50 10 DGCARO CSc1ccc(C[N@H+](CCO)Cc2cccc(C)c2O)cc1 ZINC000055413359 431982063 /nfs/dbraw/zinc/98/20/63/431982063.db2.gz AZSSPTVFDQUUSJ-UHFFFAOYSA-N 1 0 317.454 3.417 50 10 DGCARO Cn1c(-c2ccc3c(c2)OCO3)c[nH+]c1NCc1ccccc1O ZINC000004678685 181135918 /nfs/dbraw/zinc/13/59/18/181135918.db2.gz OCIOVNSGKNSLJX-UHFFFAOYSA-N 1 0 323.352 3.134 50 10 DGCARO C[C@@H]([NH2+]Cc1cc(=O)c2cccc(F)c2[nH]1)c1ccccc1O ZINC000091845640 193117086 /nfs/dbraw/zinc/11/70/86/193117086.db2.gz IXTWHECEUIEKRT-LLVKDONJSA-N 1 0 312.344 3.224 50 10 DGCARO COc1cccc(C[N@@H+]2CCC[C@H]2c2c(C)noc2C)c1O ZINC000021720578 182286690 /nfs/dbraw/zinc/28/66/90/182286690.db2.gz DLVGAKAJGUDEKC-AWEZNQCLSA-N 1 0 302.374 3.343 50 10 DGCARO COc1ccc(N2CC[NH+](Cc3sccc3C)CC2)cc1 ZINC000055543539 134777593 /nfs/dbraw/zinc/77/75/93/134777593.db2.gz LNJSDZKZGBFIMP-UHFFFAOYSA-N 1 0 302.443 3.387 50 10 DGCARO CC1(C)[C@H]([NH2+]CCCSc2nccs2)[C@@H]2CCCO[C@@H]21 ZINC000095987921 431932803 /nfs/dbraw/zinc/93/28/03/431932803.db2.gz VSZQJSXMWMNDNE-XQQFMLRXSA-N 1 0 312.504 3.419 50 10 DGCARO CCn1cc(C[N@@H+](Cc2cccc(OC)c2O)CC(C)C)cn1 ZINC000055414500 431982027 /nfs/dbraw/zinc/98/20/27/431982027.db2.gz BVZBYVPXBHFUSJ-UHFFFAOYSA-N 1 0 317.433 3.275 50 10 DGCARO COc1ccc(N2CCC[N@@H+]([C@@H]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1 ZINC000252477826 432378541 /nfs/dbraw/zinc/37/85/41/432378541.db2.gz VYPUNSJQZUCQTB-ALXJQNPVSA-N 1 0 318.461 3.163 50 10 DGCARO OC1CCN(c2ccc(C[NH2+]C[C@H]3CC=CCC3)cc2F)CC1 ZINC000238154872 432814093 /nfs/dbraw/zinc/81/40/93/432814093.db2.gz CMFLNJXFHMEPMM-HNNXBMFYSA-N 1 0 318.436 3.233 50 10 DGCARO CCc1cc([C@H]2CCC[N@@H+]2Cc2cccc(OC)c2O)on1 ZINC000064984411 432010000 /nfs/dbraw/zinc/01/00/00/432010000.db2.gz IQDIYIXWPYXMFJ-CQSZACIVSA-N 1 0 302.374 3.288 50 10 DGCARO COCc1cc(C[NH+]2CCC(C)CC2)c(O)c2ncccc12 ZINC000021964221 182300727 /nfs/dbraw/zinc/30/07/27/182300727.db2.gz QPMKGHCNJSRHSS-UHFFFAOYSA-N 1 0 300.402 3.319 50 10 DGCARO Cc1cc(O)c(C[NH+]2CCN(Cc3ccccc3)CC2)cc1C ZINC000022932971 182341773 /nfs/dbraw/zinc/34/17/73/182341773.db2.gz KLBGKCGHUZNEMQ-UHFFFAOYSA-N 1 0 310.441 3.327 50 10 DGCARO CCOc1cccc(C[NH2+]Cc2cc(OC)ccc2OC)c1O ZINC000057476964 184039803 /nfs/dbraw/zinc/03/98/03/184039803.db2.gz GQCBTIGEKHKOMD-UHFFFAOYSA-N 1 0 317.385 3.098 50 10 DGCARO CC[C@@H]([NH2+][C@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1O ZINC000156379880 197108454 /nfs/dbraw/zinc/10/84/54/197108454.db2.gz AKSOBNMHDXITFI-DOTOQJQBSA-N 1 0 316.445 3.224 50 10 DGCARO COc1ccc(C[NH2+]Cc2ccc(OC)c(OC)c2)cc1C ZINC000000110901 431125497 /nfs/dbraw/zinc/12/54/97/431125497.db2.gz FGUUTSPUVADYBR-UHFFFAOYSA-N 1 0 301.386 3.311 50 10 biogenic DGCARO C[N@H+](Cc1ccc(Cl)cc1)Cc1cc2c(cc1O)OCO2 ZINC000008132223 431380749 /nfs/dbraw/zinc/38/07/49/431380749.db2.gz VOPOXAUFCHDYOB-UHFFFAOYSA-N 1 0 305.761 3.406 50 10 DGCARO Cc1cc(C[N@@H+](C)Cc2cc(-c3ccccn3)ccc2O)on1 ZINC000011912594 431488266 /nfs/dbraw/zinc/48/82/66/431488266.db2.gz RJKPVTRMCNJVOR-UHFFFAOYSA-N 1 0 309.369 3.383 50 10 DGCARO CCN(CC)c1ccc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)cc1 ZINC000002211521 180915247 /nfs/dbraw/zinc/91/52/47/180915247.db2.gz RQVBGXAJFORDKD-FHWLQOOXSA-N 1 0 302.462 3.489 50 10 DGCARO CCOC(=O)[C@@H]1CCC[N@H+](C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000004007745 181062050 /nfs/dbraw/zinc/06/20/50/181062050.db2.gz HFGHBSYUGAGDJJ-QQOXCAACSA-N 1 0 316.445 3.041 50 10 DGCARO Oc1ccccc1C[NH2+][C@H]1CCCN(Cc2ccccc2F)C1 ZINC000019219008 182107888 /nfs/dbraw/zinc/10/78/88/182107888.db2.gz XXCZMFOZZCKOMW-KRWDZBQOSA-N 1 0 314.404 3.286 50 10 DGCARO COc1cc2c(cc1OC)[C@@H](c1cc(Cl)ccc1O)[NH2+]CC2 ZINC000019831530 182154986 /nfs/dbraw/zinc/15/49/86/182154986.db2.gz GEOZDSWKUCIYRL-KRWDZBQOSA-N 1 0 319.788 3.298 50 10 DGCARO CN[N+](=O)c1cc(Br)cc(Br)c1N ZINC000063772504 184288545 /nfs/dbraw/zinc/28/85/45/184288545.db2.gz MKCAFQFHZCUXKT-QXMHVHEDSA-N 1 0 308.961 3.018 50 10 DGCARO COc1cccc(C[N@H+](C)Cc2ccc3nsnc3c2)c1O ZINC000065506190 184356804 /nfs/dbraw/zinc/35/68/04/184356804.db2.gz ANYZBTHOROUDHF-UHFFFAOYSA-N 1 0 315.398 3.038 50 10 DGCARO CC[C@@H]([NH2+][C@@H]1CCN(CC(F)(F)F)C1)c1ccccc1O ZINC000155495546 197059831 /nfs/dbraw/zinc/05/98/31/197059831.db2.gz JNMNRALPBZSPLT-DGCLKSJQSA-N 1 0 302.340 3.070 50 10 DGCARO CN(C)c1ccc(/C=C/C[N@H+](CCO)Cc2ccccc2)cc1 ZINC000000214388 431148750 /nfs/dbraw/zinc/14/87/50/431148750.db2.gz CVLYLTKTMXXSRX-RMKNXTFCSA-N 1 0 310.441 3.260 50 10 DGCARO CC[NH+](CC)CCC[NH2+]Cc1cc(Cl)c2cccnc2c1[O-] ZINC000001571039 431228546 /nfs/dbraw/zinc/22/85/46/431228546.db2.gz HOFHLRCDGWSLHX-UHFFFAOYSA-N 1 0 321.852 3.415 50 10 in-man DGCARO COc1ccc(C[NH2+]Cc2ccc(N3CCCC3=O)cc2)cc1C ZINC000012918598 431534777 /nfs/dbraw/zinc/53/47/77/431534777.db2.gz UBMRHRSROMVDMZ-UHFFFAOYSA-N 1 0 324.424 3.420 50 10 DGCARO C[C@H]1c2ccsc2CC[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000008186852 280136345 /nfs/dbraw/zinc/13/63/45/280136345.db2.gz IVNQJTWKMIEPSK-JTQLQIEISA-N 1 0 303.383 3.302 50 10 DGCARO Cc1nc2ccccc2n1CC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000032750798 431789675 /nfs/dbraw/zinc/78/96/75/431789675.db2.gz PXTWRZJWNCWMLS-UHFFFAOYSA-N 1 0 308.429 3.201 50 10 DGCARO CC(C)(C)OC(=O)N1CCCC[C@@H]1CNc1ccc(N)cc1 ZINC000036075398 431833684 /nfs/dbraw/zinc/83/36/84/431833684.db2.gz ZBHPUQXSHBKZJM-OAHLLOKOSA-N 1 0 305.422 3.470 50 10 DGCARO CN(C)c1ccc(C[NH2+]Cc2cccc3c2OCCCO3)cc1 ZINC000047496025 431911160 /nfs/dbraw/zinc/91/11/60/431911160.db2.gz NMVQMNOSIADDML-UHFFFAOYSA-N 1 0 312.413 3.204 50 10 DGCARO C[C@@H](CO)C[N@H+](Cc1ccccc1)Cc1cc(F)ccc1O ZINC000055227107 431978713 /nfs/dbraw/zinc/97/87/13/431978713.db2.gz OYVLERQZSNZIIT-CQSZACIVSA-N 1 0 303.377 3.162 50 10 DGCARO CN(C)c1ccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000055543518 431983355 /nfs/dbraw/zinc/98/33/55/431983355.db2.gz WYWUHVLQLVRQAG-UHFFFAOYSA-N 1 0 313.420 3.214 50 10 DGCARO O=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1O)[NH2+][C@H]2c1ccccc1O ZINC000013778126 304702664 /nfs/dbraw/zinc/70/26/64/304702664.db2.gz VPRRXGCLWRHPQO-DJDHSFSDSA-N 1 0 323.392 3.469 50 10 DGCARO c1ccc(C[NH2+]C2CCN(c3ccc4c(c3)CCC4)CC2)nc1 ZINC001506395721 1186220819 /nfs/dbraw/zinc/22/08/19/1186220819.db2.gz FDIZIHIESCSPIN-UHFFFAOYSA-N 1 0 307.441 3.329 50 10 DGCARO Cc1n[nH]c(C)c1C[NH2+]C1CCN(c2ccc3c(c2)CCC3)CC1 ZINC000825109520 1091732679 /nfs/dbraw/zinc/73/26/79/1091732679.db2.gz XZVAQVKVHJUOFC-UHFFFAOYSA-N 1 0 324.472 3.274 50 10 DGCARO COc1ccccc1C[NH2+]Cc1cc(Br)ccc1O ZINC000040477061 183074955 /nfs/dbraw/zinc/07/49/55/183074955.db2.gz HDQYHJLKEZLGHY-UHFFFAOYSA-N 1 0 322.202 3.453 50 10 DGCARO COc1cccc(C[N@@H+]2CCCC[C@H]2CCn2ccnc2)c1O ZINC000065409276 184339791 /nfs/dbraw/zinc/33/97/91/184339791.db2.gz SZFSFQKGZQFXGR-INIZCTEOSA-N 1 0 315.417 3.042 50 10 DGCARO CC[C@H]([NH2+][C@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1O ZINC000156379768 197108853 /nfs/dbraw/zinc/10/88/53/197108853.db2.gz AKSOBNMHDXITFI-RDJZCZTQSA-N 1 0 316.445 3.224 50 10 DGCARO Cc1cc(=O)oc2c(C)c([O-])c(C[NH+]3CCC(C)CC3)cc12 ZINC000002135904 431244645 /nfs/dbraw/zinc/24/46/45/431244645.db2.gz XAFMHHJGVRCWHU-UHFFFAOYSA-N 1 0 301.386 3.347 50 10 biogenic DGCARO CSc1ccc(C[N@H+](C)Cc2cc3c(cc2O)OCO3)cc1 ZINC000008985979 431419092 /nfs/dbraw/zinc/41/90/92/431419092.db2.gz STSWIRYAMLZGPP-UHFFFAOYSA-N 1 0 317.410 3.475 50 10 DGCARO COc1cc(C[NH2+][C@@H]2CCN(C)[C@H](C)C2)c(O)c(C(C)(C)C)c1 ZINC000585093618 1094997804 /nfs/dbraw/zinc/99/78/04/1094997804.db2.gz NRGIZYSLKGNLLS-UKRRQHHQSA-N 1 0 320.477 3.271 50 10 DGCARO [O-]c1c(Cl)cc(Cl)cc1C[N@@H+]1CCC2(C1)CC[NH2+]CC2 ZINC000067967550 432047589 /nfs/dbraw/zinc/04/75/89/432047589.db2.gz AJCMSQRREOPKDY-UHFFFAOYSA-N 1 0 315.244 3.275 50 10 DGCARO C[C@@H](c1ccccc1)N(Cc1ccccc1O)C(=O)C[NH+](C)C ZINC000135237112 432107738 /nfs/dbraw/zinc/10/77/38/432107738.db2.gz PMLXKWGCZQOKDO-HNNXBMFYSA-N 1 0 312.413 3.044 50 10 DGCARO Oc1ccc(Cl)cc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000019635085 182134216 /nfs/dbraw/zinc/13/42/16/182134216.db2.gz CLNLJBXCSNSBRR-UHFFFAOYSA-N 1 0 316.832 3.363 50 10 DGCARO COc1cccc(C[N@@H+]2CCCC[C@H]2CCn2cccn2)c1O ZINC000065419756 184341366 /nfs/dbraw/zinc/34/13/66/184341366.db2.gz TVIXWAKPJFUSMB-INIZCTEOSA-N 1 0 315.417 3.042 50 10 DGCARO COC(=O)c1oc(C[N@H+](C)Cc2ccc(N(C)C)cc2)cc1C ZINC000058440138 292039192 /nfs/dbraw/zinc/03/91/92/292039192.db2.gz FREPGXJKFQODHC-UHFFFAOYSA-N 1 0 316.401 3.073 50 10 DGCARO CC[C@H]([NH2+]Cc1cccnc1-n1cccn1)c1ccccc1O ZINC000155084641 288050704 /nfs/dbraw/zinc/05/07/04/288050704.db2.gz BPNBZVOUDBYCLT-INIZCTEOSA-N 1 0 308.385 3.214 50 10 DGCARO COc1ccc(N2CCC([NH2+]Cc3ccc(C)o3)CC2)cc1 ZINC000071924589 431319722 /nfs/dbraw/zinc/31/97/22/431319722.db2.gz NQHSGFXOBSKCMC-UHFFFAOYSA-N 1 0 300.402 3.355 50 10 DGCARO CC(C)(C)OC(=O)N1CCC[C@H](CNc2ccc(N)cc2)C1 ZINC000036075396 431833791 /nfs/dbraw/zinc/83/37/91/431833791.db2.gz DHGWCWNUTGCGDP-CYBMUJFWSA-N 1 0 305.422 3.328 50 10 DGCARO CCOc1cccc(C[N@@H+](Cc2cnn(C)c2)CC(C)C)c1O ZINC000055254633 431979730 /nfs/dbraw/zinc/97/97/30/431979730.db2.gz ODDALRPCTKVVLR-UHFFFAOYSA-N 1 0 317.433 3.183 50 10 DGCARO COc1ccc(O)c([C@@H](C)[NH2+]Cc2cccc(OC)c2F)c1 ZINC000845971831 618051533 /nfs/dbraw/zinc/05/15/33/618051533.db2.gz NGNDFLOWDCOWSV-LLVKDONJSA-N 1 0 305.349 3.399 50 10 DGCARO C[C@@H](C[C@@H](O)c1cccs1)[NH2+]Cc1ccc2c(c1)CCO2 ZINC000095448905 185368364 /nfs/dbraw/zinc/36/83/64/185368364.db2.gz MRAGPKXNZNDYIU-SWLSCSKDSA-N 1 0 303.427 3.285 50 10 DGCARO Cc1cc(O)c(C[NH+]2CCN(Cc3cccs3)CC2)cc1C ZINC000024979909 182396785 /nfs/dbraw/zinc/39/67/85/182396785.db2.gz BIZJIGUMWWPSRS-UHFFFAOYSA-N 1 0 316.470 3.388 50 10 DGCARO COc1cccc(C[NH2+]Cc2cc(Br)ccc2O)c1 ZINC000040477062 183075370 /nfs/dbraw/zinc/07/53/70/183075370.db2.gz HXVUKUIKYSGAHY-UHFFFAOYSA-N 1 0 322.202 3.453 50 10 DGCARO Cc1ccsc1[C@@H]1CC[N@H+](Cc2cc(C)ccc2O)C[C@H]1O ZINC000065375885 184331583 /nfs/dbraw/zinc/33/15/83/184331583.db2.gz RSRNZZIQICYYGC-NVXWUHKLSA-N 1 0 317.454 3.421 50 10 DGCARO Cc1noc(C[N@H+](Cc2ccccc2O)C2CCCCC2)n1 ZINC000069379981 431183622 /nfs/dbraw/zinc/18/36/22/431183622.db2.gz PYQCEEYNUMKUJX-UHFFFAOYSA-N 1 0 301.390 3.419 50 10 DGCARO COc1ccc(N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)cc1 ZINC000023283279 431635012 /nfs/dbraw/zinc/63/50/12/431635012.db2.gz KDZGFWJZLNTLNB-FQEVSTJZSA-N 1 0 322.452 3.375 50 10 DGCARO C[NH+](C)CCN(Cc1ccsc1)Cc1cccc(F)c1O ZINC000055107460 431977176 /nfs/dbraw/zinc/97/71/76/431977176.db2.gz ABJWCTQMZJJCEK-UHFFFAOYSA-N 1 0 308.422 3.157 50 10 DGCARO Oc1ccccc1C[NH2+][C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000019219005 182108090 /nfs/dbraw/zinc/10/80/90/182108090.db2.gz XXCZMFOZZCKOMW-QGZVFWFLSA-N 1 0 314.404 3.286 50 10 DGCARO Oc1ccc2ccccc2c1C[NH+]1CCN(c2ccccn2)CC1 ZINC000024203697 431638265 /nfs/dbraw/zinc/63/82/65/431638265.db2.gz YEHPLYBZDLJQAS-UHFFFAOYSA-N 1 0 319.408 3.263 50 10 DGCARO Cc1cc(O)c(C[N@@H+](C)CC(=O)N(C)C2CCCCC2)cc1C ZINC000048354151 431924583 /nfs/dbraw/zinc/92/45/83/431924583.db2.gz KWKAWSQUGQDVHP-UHFFFAOYSA-N 1 0 318.461 3.232 50 10 DGCARO CC1(C)[C@H]([NH2+]CCCSc2nccs2)[C@H]2CCCO[C@H]21 ZINC000230209630 201871082 /nfs/dbraw/zinc/87/10/82/201871082.db2.gz VSZQJSXMWMNDNE-JHJVBQTASA-N 1 0 312.504 3.419 50 10 DGCARO CC[C@H]([NH2+]C1CCN(C(=O)OC(C)C)CC1)c1ccccc1O ZINC000156554114 197122408 /nfs/dbraw/zinc/12/24/08/197122408.db2.gz ILEHGQLFAPBSEB-INIZCTEOSA-N 1 0 320.433 3.442 50 10 DGCARO CC1(C)[C@H]([NH2+]CCCSc2nccs2)[C@H]2CCCO[C@@H]21 ZINC000095987919 275889893 /nfs/dbraw/zinc/88/98/93/275889893.db2.gz VSZQJSXMWMNDNE-UPJWGTAASA-N 1 0 312.504 3.419 50 10 DGCARO COc1cc(Br)cc(C[NH2+]Cc2ccco2)c1O ZINC000069599339 431203528 /nfs/dbraw/zinc/20/35/28/431203528.db2.gz IJCKATNDQZZZCS-UHFFFAOYSA-N 1 0 312.163 3.046 50 10 DGCARO COc1ccc(C[NH2+][C@H](Cn2cncn2)c2ccccc2)cc1C ZINC000071796161 431288483 /nfs/dbraw/zinc/28/84/83/431288483.db2.gz GNCDSYNQMSTFQE-GOSISDBHSA-N 1 0 322.412 3.126 50 10 DGCARO C[C@@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccc(-n2cncn2)cc1 ZINC000025364299 431653646 /nfs/dbraw/zinc/65/36/46/431653646.db2.gz BPAURIITMIEPMK-OAHLLOKOSA-N 1 0 321.428 3.184 50 10 DGCARO C[C@@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccc2c(c1)CCC(=O)N2 ZINC000054175700 431968736 /nfs/dbraw/zinc/96/87/36/431968736.db2.gz WRKMDQINVKLOIE-CYBMUJFWSA-N 1 0 322.408 3.357 50 10 DGCARO c1cn(CCC[NH2+]C2CCN(c3ccc4c(c3)CCC4)CC2)cn1 ZINC001506399323 1186222172 /nfs/dbraw/zinc/22/21/72/1186222172.db2.gz LYDRYQQNMKYUTI-UHFFFAOYSA-N 1 0 324.472 3.021 50 10 DGCARO c1ccc(N2CC[C@@H]([NH2+]Cc3ccc4c(c3)CCCO4)C2)cc1 ZINC001506430037 1186228143 /nfs/dbraw/zinc/22/81/43/1186228143.db2.gz WVVJNURNQFUVJE-GOSISDBHSA-N 1 0 308.425 3.380 50 10 DGCARO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCO)c2c1 ZINC000004897158 181169610 /nfs/dbraw/zinc/16/96/10/181169610.db2.gz YLWSSEWYRMDPDD-UHFFFAOYSA-N 1 0 302.761 3.454 50 10 DGCARO CCOCc1cc(C[NH+]2CCCCC2)c(O)c2ncccc12 ZINC000020439846 182217783 /nfs/dbraw/zinc/21/77/83/182217783.db2.gz KUMCHJLNLJMFRJ-UHFFFAOYSA-N 1 0 300.402 3.463 50 10 DGCARO Oc1ccc(-c2cnccn2)cc1C[NH2+]CCc1ccc(F)cc1 ZINC000020452692 182218527 /nfs/dbraw/zinc/21/85/27/182218527.db2.gz GVEUYXGXTXUOFC-UHFFFAOYSA-N 1 0 323.371 3.321 50 10 DGCARO Oc1ccc(OC[C@@H]2C[NH2+]CC[C@H]2c2ccc(F)cc2)cc1O ZINC000065739942 184378014 /nfs/dbraw/zinc/37/80/14/184378014.db2.gz VJMXXTJAPJRAQL-BBRMVZONSA-N 1 0 317.360 3.009 50 10 in-vitro DGCARO CC[C@H]([NH2+]Cc1ccc([S@@](C)=O)cc1)c1ccccc1O ZINC000156706775 197134774 /nfs/dbraw/zinc/13/47/74/197134774.db2.gz JNTCUISYNCLHMU-KKSFZXQISA-N 1 0 303.427 3.371 50 10 DGCARO C[C@H]1C(=O)[C@@H](C)[C@H](c2ccccc2O)[NH2+][C@H]1c1ccccc1O ZINC000012436621 400148168 /nfs/dbraw/zinc/14/81/68/400148168.db2.gz KRXSFOJTJIEHNA-FVEFGIFQSA-N 1 0 311.381 3.325 50 10 DGCARO COc1ccc(N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)cc1 ZINC000023283277 431635557 /nfs/dbraw/zinc/63/55/57/431635557.db2.gz KDZGFWJZLNTLNB-HXUWFJFHSA-N 1 0 322.452 3.375 50 10 DGCARO COc1ccc([C@@H](C)[NH2+]Cc2ccc3c(c2)CCO3)cc1OC ZINC000054176309 431968601 /nfs/dbraw/zinc/96/86/01/431968601.db2.gz OILPWNLWYOXGHS-CYBMUJFWSA-N 1 0 313.397 3.490 50 10 DGCARO CC[C@H]1C=CC[N@@H+]1C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000952973694 662209333 /nfs/dbraw/zinc/20/93/33/662209333.db2.gz HNUBVUWOGCQJMF-AWEZNQCLSA-N 1 0 300.402 3.035 50 10 DGCARO c1cc(N2CCC([NH+]3CCSCC3)CC2)cc2c1CCC2 ZINC000952972377 662209433 /nfs/dbraw/zinc/20/94/33/662209433.db2.gz SLUNDLBPOUJDPS-UHFFFAOYSA-N 1 0 302.487 3.193 50 10 DGCARO c1cnn(CCC[NH2+]C2CCN(c3ccc4c(c3)CCC4)CC2)c1 ZINC001506396364 1186220541 /nfs/dbraw/zinc/22/05/41/1186220541.db2.gz SBANIEVJFSABPI-UHFFFAOYSA-N 1 0 324.472 3.021 50 10 DGCARO C[C@H](O)C[NH2+]Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000821336588 1091640828 /nfs/dbraw/zinc/64/08/28/1091640828.db2.gz HHKGYZNWBKIKIQ-NSHDSACASA-N 1 0 314.410 3.139 50 10 DGCARO CCn1nc(C)c(C[N@H+](C)Cc2ccc(N(C)C)cc2)c1C ZINC000095430340 185362778 /nfs/dbraw/zinc/36/27/78/185362778.db2.gz PTGMGKFTFCPZOH-UHFFFAOYSA-N 1 0 300.450 3.218 50 10 DGCARO CNC(=O)CC1CC[NH+](Cc2cc(C(C)(C)C)ccc2O)CC1 ZINC000067967503 432048121 /nfs/dbraw/zinc/04/81/21/432048121.db2.gz WKWUKRIHCYEBAR-UHFFFAOYSA-N 1 0 318.461 3.038 50 10 DGCARO CN(C)c1ccc([C@H]2[NH2+]C[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000019584917 182131878 /nfs/dbraw/zinc/13/18/78/182131878.db2.gz WSWBHMYQXHYXQX-IRXDYDNUSA-N 1 0 313.357 3.021 50 10 DGCARO O=C1CCCN1c1ccc(C[NH2+]Cc2ccc3c(c2)CCO3)cc1 ZINC000043288815 183351651 /nfs/dbraw/zinc/35/16/51/183351651.db2.gz RRPNODWKOQXMQP-UHFFFAOYSA-N 1 0 322.408 3.038 50 10 DGCARO COc1cccc(C[N@@H+]2CCCC[C@@H]2CCn2cccn2)c1O ZINC000065419754 184341629 /nfs/dbraw/zinc/34/16/29/184341629.db2.gz TVIXWAKPJFUSMB-MRXNPFEDSA-N 1 0 315.417 3.042 50 10 DGCARO COc1ccc(N2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1 ZINC000071930761 400373720 /nfs/dbraw/zinc/37/37/20/400373720.db2.gz CRJJXHKBVLJRSW-UHFFFAOYSA-N 1 0 321.424 3.499 50 10 DGCARO COc1cccc(C[NH2+][C@H](C)c2ccc(-n3ccnc3)cc2)c1O ZINC000069568223 431200059 /nfs/dbraw/zinc/20/00/59/431200059.db2.gz XYQQMRWQOJSZIS-CQSZACIVSA-N 1 0 323.396 3.437 50 10 DGCARO Oc1cc2c(cc1C[N@H+](Cc1ccc(F)cc1)C1CC1)OCO2 ZINC000008151323 431381205 /nfs/dbraw/zinc/38/12/05/431381205.db2.gz HNHKKZFQDNPXIQ-UHFFFAOYSA-N 1 0 315.344 3.425 50 10 DGCARO CC[C@@H]([NH2+]Cc1cccnc1-n1cccn1)c1ccccc1O ZINC000155084747 280191117 /nfs/dbraw/zinc/19/11/17/280191117.db2.gz BPNBZVOUDBYCLT-MRXNPFEDSA-N 1 0 308.385 3.214 50 10 DGCARO Oc1ccc2cc(Br)ccc2c1C[NH+]1CCOCC1 ZINC000025285858 431651076 /nfs/dbraw/zinc/65/10/76/431651076.db2.gz NNWSWCYZKPSEBI-UHFFFAOYSA-N 1 0 322.202 3.140 50 10 DGCARO C[C@H]1C(=O)[C@@H](C)[C@H](c2ccccc2O)[NH2+][C@@H]1c1ccccc1O ZINC000229899671 432723307 /nfs/dbraw/zinc/72/33/07/432723307.db2.gz KRXSFOJTJIEHNA-KZBLUPIWSA-N 1 0 311.381 3.325 50 10 DGCARO COC1CCN(c2ccc(C[N@@H+]3CCSC[C@H]3C)cc2)CC1 ZINC000408519518 434583175 /nfs/dbraw/zinc/58/31/75/434583175.db2.gz OVPMOZOEPNIOSP-OAHLLOKOSA-N 1 0 320.502 3.239 50 10 DGCARO c1onc2c1C[N@H+](C1CCN(c3ccc4c(c3)CCC4)CC1)CC2 ZINC000670471964 547758895 /nfs/dbraw/zinc/75/88/95/547758895.db2.gz XWBQGOYEGQFSPR-UHFFFAOYSA-N 1 0 323.440 3.190 50 10 DGCARO c1csc(C[NH2+]C2CCN(c3ccc4c(c3)OCO4)CC2)c1 ZINC000952986456 662210250 /nfs/dbraw/zinc/21/02/50/662210250.db2.gz FWURJRKPITUFEG-UHFFFAOYSA-N 1 0 316.426 3.235 50 10 DGCARO CCOC(=O)C1CC[NH+](C/C=C/c2ccc(N(C)C)cc2)CC1 ZINC000004980505 181183588 /nfs/dbraw/zinc/18/35/88/181183588.db2.gz XCAHGFLJDLRKJQ-AATRIKPKSA-N 1 0 316.445 3.041 50 10 DGCARO COc1ccc(C[NH2+]C2CCN(c3ccccn3)CC2)cc1C ZINC000237358999 202243954 /nfs/dbraw/zinc/24/39/54/202243954.db2.gz UFZRVXMOFYHJMQ-UHFFFAOYSA-N 1 0 311.429 3.157 50 10 DGCARO O=C(NC1CC1)C1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000058403863 184113066 /nfs/dbraw/zinc/11/30/66/184113066.db2.gz KIRGNWBMWDNHOW-UHFFFAOYSA-N 1 0 324.424 3.036 50 10 DGCARO CCc1c[nH]nc1[C@@H]1CCC[N@H+](Cc2c(O)cccc2OC)C1 ZINC000012150389 400147523 /nfs/dbraw/zinc/14/75/23/400147523.db2.gz VAYAGHAWCAMHOV-CQSZACIVSA-N 1 0 315.417 3.066 50 10 DGCARO CC(C)c1nn(C)cc1C[NH2+]CCCSc1nccs1 ZINC000076017863 400627665 /nfs/dbraw/zinc/62/76/65/400627665.db2.gz JHYWQTYZTVLSJN-UHFFFAOYSA-N 1 0 310.492 3.272 50 10 DGCARO CC[C@H]([NH2+]Cc1cccnc1-n1ccnc1)c1ccccc1O ZINC000155085762 400700651 /nfs/dbraw/zinc/70/06/51/400700651.db2.gz FRMSPYDSCMBARX-INIZCTEOSA-N 1 0 308.385 3.214 50 10 DGCARO COc1cccc(O)c1[C@H]1[NH2+]Cc2ccccc2-n2cccc21 ZINC000000104527 431125388 /nfs/dbraw/zinc/12/53/88/431125388.db2.gz UPKPJXUXUAWMAI-IBGZPJMESA-N 1 0 306.365 3.384 50 10 DGCARO C[C@H](CN1CCCC1=O)[NH2+]Cc1cc(-c2ccccc2)ccc1O ZINC000071792547 431287880 /nfs/dbraw/zinc/28/78/80/431287880.db2.gz FZGJTGUYLPKELE-OAHLLOKOSA-N 1 0 324.424 3.160 50 10 DGCARO COc1ccc(CC[NH2+][C@H](C)c2ccccc2O)cc1OC ZINC000089909763 431884976 /nfs/dbraw/zinc/88/49/76/431884976.db2.gz IYDLRECWRZIPMP-CYBMUJFWSA-N 1 0 301.386 3.303 50 10 DGCARO C[C@@H](c1ccccn1)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000096486657 431953613 /nfs/dbraw/zinc/95/36/13/431953613.db2.gz AFVTXHKWDMEBPO-INIZCTEOSA-N 1 0 311.429 3.111 50 10 DGCARO Oc1c(C[NH+]2CCN(c3ccccc3)CC2)ccc2cccnc21 ZINC000054260495 431968495 /nfs/dbraw/zinc/96/84/95/431968495.db2.gz RNXZIQYCZLCPKB-UHFFFAOYSA-N 1 0 319.408 3.263 50 10 DGCARO C[C@H](C[C@@H](O)c1cccs1)[NH2+]Cc1ccc2c(c1)CCO2 ZINC000095448906 185368595 /nfs/dbraw/zinc/36/85/95/185368595.db2.gz MRAGPKXNZNDYIU-IUODEOHRSA-N 1 0 303.427 3.285 50 10 DGCARO CCN(CC)c1ccc([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@H]23)cc1 ZINC000102751404 185420117 /nfs/dbraw/zinc/42/01/17/185420117.db2.gz RQVBGXAJFORDKD-CEXWTWQISA-N 1 0 302.462 3.489 50 10 DGCARO COc1cc(Br)cc(C[N@@H+]2CCC[C@H](C)C2)c1O ZINC000004988247 181185038 /nfs/dbraw/zinc/18/50/38/181185038.db2.gz NQRRMUBHDRADAP-JTQLQIEISA-N 1 0 314.223 3.395 50 10 DGCARO COc1ccc(N2CCC[N@@H+](C3C[C@@H](C)O[C@H](C)C3)CC2)cc1 ZINC000089920179 192907463 /nfs/dbraw/zinc/90/74/63/192907463.db2.gz VYPUNSJQZUCQTB-HZPDHXFCSA-N 1 0 318.461 3.163 50 10 DGCARO C[C@H]([NH2+]Cc1cc(=O)c2cccc(F)c2[nH]1)c1ccccc1O ZINC000091845637 193116629 /nfs/dbraw/zinc/11/66/29/193116629.db2.gz IXTWHECEUIEKRT-NSHDSACASA-N 1 0 312.344 3.224 50 10 DGCARO CNC(=O)c1ccc(C[N@H+](C)Cc2cc(C)c(C)cc2O)cc1 ZINC000008188495 181533642 /nfs/dbraw/zinc/53/36/42/181533642.db2.gz SACFBPCTAJNSDT-UHFFFAOYSA-N 1 0 312.413 3.001 50 10 DGCARO CCCOc1ccc(C[NH2+]Cc2cccc(OC)c2O)cc1 ZINC000040477119 183075419 /nfs/dbraw/zinc/07/54/19/183075419.db2.gz ROGHLPRAHXAQCH-UHFFFAOYSA-N 1 0 301.386 3.479 50 10 DGCARO CC[C@@H]([NH2+]Cc1ccc([S@](C)=O)cc1)c1ccccc1O ZINC000156706654 197135228 /nfs/dbraw/zinc/13/52/28/197135228.db2.gz JNTCUISYNCLHMU-IIBYNOLFSA-N 1 0 303.427 3.371 50 10 DGCARO CCOC(=O)[C@H]1CCC[N@H+](C/C=C/c2ccc(N(C)C)cc2)C1 ZINC000000219400 431147649 /nfs/dbraw/zinc/14/76/49/431147649.db2.gz HFGHBSYUGAGDJJ-UABRLCRWSA-N 1 0 316.445 3.041 50 10 DGCARO C[n+]1c(/N=N/S(=O)(=O)c2ccccc2)ccc2ccccc21 ZINC000002541094 431254430 /nfs/dbraw/zinc/25/44/30/431254430.db2.gz KMTLLCWWJLRWLQ-UHFFFAOYSA-N 1 0 312.374 3.137 50 10 DGCARO COc1ccc(C[NH2+]Cc2cccs2)cc1Cn1ccnc1 ZINC000009740745 431444409 /nfs/dbraw/zinc/44/44/09/431444409.db2.gz TYQKAENRODXYJO-UHFFFAOYSA-N 1 0 313.426 3.291 50 10 DGCARO O=C(CCC1CC[NH+](Cc2ccccc2O)CC1)N1CCCC1 ZINC000012432905 431510209 /nfs/dbraw/zinc/51/02/09/431510209.db2.gz LJPWOMOWSRVHGJ-UHFFFAOYSA-N 1 0 316.445 3.007 50 10 DGCARO C[C@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccc(-n2cncn2)cc1 ZINC000025364303 431654846 /nfs/dbraw/zinc/65/48/46/431654846.db2.gz BPAURIITMIEPMK-HNNXBMFYSA-N 1 0 321.428 3.184 50 10 DGCARO COC(=O)c1ccc(C[N@H+](C)Cc2cc(C)c(C)cc2O)cc1 ZINC000032824933 431794391 /nfs/dbraw/zinc/79/43/91/431794391.db2.gz YGKDCDRTHRPJEP-UHFFFAOYSA-N 1 0 313.397 3.428 50 10 DGCARO CC(C)(C)OC(=O)N1CCC[C@@H](CNc2ccc(N)cc2)C1 ZINC000036075397 431833565 /nfs/dbraw/zinc/83/35/65/431833565.db2.gz DHGWCWNUTGCGDP-ZDUSSCGKSA-N 1 0 305.422 3.328 50 10 DGCARO Cc1cc(C2CC[NH+](Cc3c(O)cccc3Cl)CC2)[nH]n1 ZINC000097139572 431962838 /nfs/dbraw/zinc/96/28/38/431962838.db2.gz NZIADQXLQARBSB-UHFFFAOYSA-N 1 0 305.809 3.457 50 10 DGCARO OC1CCN(c2ccc(C[NH2+]C[C@@H]3CC=CCC3)cc2F)CC1 ZINC000238154898 432813971 /nfs/dbraw/zinc/81/39/71/432813971.db2.gz CMFLNJXFHMEPMM-OAHLLOKOSA-N 1 0 318.436 3.233 50 10 DGCARO Oc1c([C@H](c2ccccc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019680925 501086369 /nfs/dbraw/zinc/08/63/69/501086369.db2.gz QEEPFVBIIRLELX-IBGZPJMESA-N 1 0 320.392 3.362 50 10 DGCARO COc1ccc(O)c([C@H](C)[NH2+]Cc2cc(C(N)=O)cs2)c1 ZINC000328595645 534205514 /nfs/dbraw/zinc/20/55/14/534205514.db2.gz ZUOZTGSHZGXQGV-VIFPVBQESA-N 1 0 306.387 3.196 50 10 DGCARO COc1ccc(N2CC[NH+](Cc3cccc(OC)c3)CC2)cc1 ZINC000055543929 656878979 /nfs/dbraw/zinc/87/89/79/656878979.db2.gz GHHCXKSAROLVAO-UHFFFAOYSA-N 1 0 312.413 3.026 50 10 DGCARO CN(C)c1ccc(C[NH2+]Cc2cnn(-c3ccccc3)c2)cc1 ZINC000015185204 181991475 /nfs/dbraw/zinc/99/14/75/181991475.db2.gz XUFXPGRELYWGDA-UHFFFAOYSA-N 1 0 306.413 3.228 50 10 DGCARO C[C@@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccc2c(c1)OCCO2 ZINC000043288567 183351149 /nfs/dbraw/zinc/35/11/49/183351149.db2.gz OTHFYGVOGPJGEA-CYBMUJFWSA-N 1 0 311.381 3.244 50 10 DGCARO Nc1ccc(C[NH+]2CCN(c3ccc4ccccc4n3)CC2)cc1 ZINC000000110981 431124739 /nfs/dbraw/zinc/12/47/39/431124739.db2.gz ITMYRIULGPPXDB-UHFFFAOYSA-N 1 0 318.424 3.139 50 10 DGCARO COc1cc(C[NH2+]Cc2ccc(OC)c(C)c2)cc(OC)c1 ZINC000000172197 431140267 /nfs/dbraw/zinc/14/02/67/431140267.db2.gz PQUSACOEBTUTAO-UHFFFAOYSA-N 1 0 301.386 3.311 50 10 biogenic DGCARO COc1ccc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000000293920 431158476 /nfs/dbraw/zinc/15/84/76/431158476.db2.gz UUQLHRNUJXFYNT-UHFFFAOYSA-N 1 0 312.413 3.026 50 10 DGCARO O=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1O)[NH2+][C@H]2c1ccccc1O ZINC000013778124 280317718 /nfs/dbraw/zinc/31/77/18/280317718.db2.gz VPRRXGCLWRHPQO-QXGSTGNESA-N 1 0 323.392 3.469 50 10 DGCARO COC1CCN(c2ccc(C[N@@H+]3CCSC[C@@H]3C)cc2)CC1 ZINC000408519517 434584629 /nfs/dbraw/zinc/58/46/29/434584629.db2.gz OVPMOZOEPNIOSP-HNNXBMFYSA-N 1 0 320.502 3.239 50 10 DGCARO Cc1ccc(C)n1-c1ccc(C(=O)N[C@H]2CC[N@@H+](C3CC3)C2)cc1 ZINC000084191439 545784354 /nfs/dbraw/zinc/78/43/54/545784354.db2.gz RFOUTUQBIGQMJZ-KRWDZBQOSA-N 1 0 323.440 3.061 50 10 DGCARO C[C@H](C[C@H](O)c1cccs1)[NH2+]Cc1ccc2c(c1)CCO2 ZINC000095448904 185368341 /nfs/dbraw/zinc/36/83/41/185368341.db2.gz MRAGPKXNZNDYIU-DOMZBBRYSA-N 1 0 303.427 3.285 50 10 DGCARO Oc1cc2c(cc1C[NH+]1CCN(Cc3ccccc3)CC1)CCC2 ZINC000023472978 182361744 /nfs/dbraw/zinc/36/17/44/182361744.db2.gz VXCLHLQTSZGIQE-UHFFFAOYSA-N 1 0 322.452 3.199 50 10 DGCARO CC(C)(C)OC(=O)N1CCC(C[NH2+]Cc2ccc(N)cc2)CC1 ZINC000036075384 182794701 /nfs/dbraw/zinc/79/47/01/182794701.db2.gz XTZONVNYXVXRGW-UHFFFAOYSA-N 1 0 319.449 3.006 50 10 DGCARO COc1cccc(C[N@@H+]2CCCC[C@@H]2CCn2ccnc2)c1O ZINC000065409275 184339822 /nfs/dbraw/zinc/33/98/22/184339822.db2.gz SZFSFQKGZQFXGR-MRXNPFEDSA-N 1 0 315.417 3.042 50 10 DGCARO CC[C@H]([NH2+]Cc1ccc([S@](C)=O)cc1)c1ccccc1O ZINC000156706517 197135250 /nfs/dbraw/zinc/13/52/50/197135250.db2.gz JNTCUISYNCLHMU-HRAATJIYSA-N 1 0 303.427 3.371 50 10 DGCARO CC[C@@H]([NH2+]Cc1ccc([S@@](C)=O)cc1)c1ccccc1O ZINC000156706907 197134791 /nfs/dbraw/zinc/13/47/91/197134791.db2.gz JNTCUISYNCLHMU-IERDGZPVSA-N 1 0 303.427 3.371 50 10 DGCARO Oc1ccc([C@@H]2[NH2+]CCc3c4cc(Cl)ccc4[nH]c32)cc1O ZINC000021658070 275061102 /nfs/dbraw/zinc/06/11/02/275061102.db2.gz MKMIYFNXTRAQHZ-INIZCTEOSA-N 1 0 314.772 3.468 50 10 DGCARO Cc1nc2sccn2c1C[NH2+]CCCSc1nccs1 ZINC000084044684 545782942 /nfs/dbraw/zinc/78/29/42/545782942.db2.gz OUZKNBDAWHCKBW-UHFFFAOYSA-N 1 0 324.500 3.433 50 10 DGCARO CCc1cc([C@@H]2CCC[N@@H+]2Cc2cccc(OC)c2O)on1 ZINC000064984410 432010370 /nfs/dbraw/zinc/01/03/70/432010370.db2.gz IQDIYIXWPYXMFJ-AWEZNQCLSA-N 1 0 302.374 3.288 50 10 DGCARO COc1cc(Br)cc(C[N@@H+]2CCC[C@@H](C)C2)c1O ZINC000004988243 181185320 /nfs/dbraw/zinc/18/53/20/181185320.db2.gz NQRRMUBHDRADAP-SNVBAGLBSA-N 1 0 314.223 3.395 50 10 DGCARO Cc1cc(O)c(C[NH2+]C[C@](C)(O)c2ccc(F)cc2F)cc1C ZINC000170642682 432075813 /nfs/dbraw/zinc/07/58/13/432075813.db2.gz KUGGPNNVZPTDTO-SFHVURJKSA-N 1 0 321.367 3.285 50 10 DGCARO CN(C)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019537066 182128951 /nfs/dbraw/zinc/12/89/51/182128951.db2.gz ZLLQOOIADRDNBM-UHFFFAOYSA-N 1 0 309.457 3.070 50 10 DGCARO COc1ccc(C[NH2+]Cc2cc(Cl)ccc2O)cc1OC ZINC000020010977 182177672 /nfs/dbraw/zinc/17/76/72/182177672.db2.gz ODXPPYVQWVBBRF-UHFFFAOYSA-N 1 0 307.777 3.353 50 10 DGCARO CCC[NH+]1CCN(Cc2c(O)ccc3ccc(OC)cc32)CC1 ZINC000022793397 182335433 /nfs/dbraw/zinc/33/54/33/182335433.db2.gz NWEPCSKYQSKUGE-UHFFFAOYSA-N 1 0 314.429 3.082 50 10 DGCARO CC[NH+](CC)CCNC(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000036022421 182792533 /nfs/dbraw/zinc/79/25/33/182792533.db2.gz LHNGHIXEZZNVSD-UHFFFAOYSA-N 1 0 313.445 3.166 50 10 DGCARO CCN(CC)c1ccc(CNC(=[NH2+])N2CCC(C)CC2)cc1 ZINC000058213971 184089242 /nfs/dbraw/zinc/08/92/42/184089242.db2.gz REGUZQINKZKOPW-UHFFFAOYSA-N 1 0 302.466 3.289 50 10 DGCARO Cc1c(C)c(=O)oc2c(C)c([O-])c(C[NH+]3CCCCC3)cc12 ZINC000002129833 431245643 /nfs/dbraw/zinc/24/56/43/431245643.db2.gz NQZFQIHZLQBPTI-UHFFFAOYSA-N 1 0 301.386 3.410 50 10 biogenic DGCARO CCN(CC)c1ccc([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@@H]23)cc1 ZINC000013776621 431570829 /nfs/dbraw/zinc/57/08/29/431570829.db2.gz RQVBGXAJFORDKD-GBESFXJTSA-N 1 0 302.462 3.489 50 10 DGCARO CC[C@@H]1C[N@H+](Cc2c(O)ccc3ccc(OC)cc32)CCO1 ZINC000027537359 431690317 /nfs/dbraw/zinc/69/03/17/431690317.db2.gz CNHGDQLCMUVKHI-CQSZACIVSA-N 1 0 301.386 3.165 50 10 DGCARO C[C@H](c1ccccn1)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000096486658 431954153 /nfs/dbraw/zinc/95/41/53/431954153.db2.gz AFVTXHKWDMEBPO-MRXNPFEDSA-N 1 0 311.429 3.111 50 10 DGCARO CCOc1ccccc1OCC[N@H+](C)Cc1cc(F)ccc1O ZINC000055385614 431981265 /nfs/dbraw/zinc/98/12/65/431981265.db2.gz OUYMOMVOBRWLPQ-UHFFFAOYSA-N 1 0 319.376 3.441 50 10 DGCARO COc1cccc(C[N@@H+]2CCN(c3ccccc3)C[C@H]2C)c1O ZINC000065528515 432012200 /nfs/dbraw/zinc/01/22/00/432012200.db2.gz GESFTQMZQBNXAG-OAHLLOKOSA-N 1 0 312.413 3.112 50 10 DGCARO CCOC(=O)[C@H]1CCC[N@H+](Cc2ccc(N(CC)CC)cc2)C1 ZINC000016663036 182056515 /nfs/dbraw/zinc/05/65/15/182056515.db2.gz GLLHYZWJLGIRTP-KRWDZBQOSA-N 1 0 318.461 3.308 50 10 DGCARO CN(C)c1ccc([C@@H]2[NH2+]C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000019584919 182131953 /nfs/dbraw/zinc/13/19/53/182131953.db2.gz WSWBHMYQXHYXQX-IAGOWNOFSA-N 1 0 313.357 3.021 50 10 DGCARO COc1cccc(C[N@@H+]2CCC[C@@](CO)(CC(C)C)C2)c1O ZINC000065394285 184334842 /nfs/dbraw/zinc/33/48/42/184334842.db2.gz ALBSJSQJPSRBKQ-GOSISDBHSA-N 1 0 307.434 3.021 50 10 DGCARO Cc1ccc(O)c(C[N@@H+]2CCC[C@H](OCc3cccnc3)C2)c1 ZINC000065535549 184362679 /nfs/dbraw/zinc/36/26/79/184362679.db2.gz KVBCUPOFBIQRDL-SFHVURJKSA-N 1 0 312.413 3.277 50 10 DGCARO CC[C@@H]([NH2+][C@@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1O ZINC000156379650 197108816 /nfs/dbraw/zinc/10/88/16/197108816.db2.gz AKSOBNMHDXITFI-NVXWUHKLSA-N 1 0 316.445 3.224 50 10 DGCARO COc1ccc(O)c([C@@H](C)[NH2+]Cc2cn(C)nc2C(C)(C)C)c1 ZINC000585139977 400127562 /nfs/dbraw/zinc/12/75/62/400127562.db2.gz WGBSHKBZCGRQHB-GFCCVEGCSA-N 1 0 317.433 3.283 50 10 DGCARO COc1ccc(N2CC[NH+](Cc3ccccc3OC)CC2)cc1 ZINC000019809214 431619315 /nfs/dbraw/zinc/61/93/15/431619315.db2.gz JUBCECWKFHHJMN-UHFFFAOYSA-N 1 0 312.413 3.026 50 10 DGCARO Cc1cccc(CN(CC[NH+](C)C)Cc2ccsc2)c1O ZINC000055099285 431976547 /nfs/dbraw/zinc/97/65/47/431976547.db2.gz MRQQTPNCDPVICS-UHFFFAOYSA-N 1 0 304.459 3.326 50 10 DGCARO c1nn(Cc2ccccc2)cc1C[NH2+]Cc1ccc2c(c1)CCO2 ZINC000054174680 431968415 /nfs/dbraw/zinc/96/84/15/431968415.db2.gz ORFVEJMWGIZTGA-UHFFFAOYSA-N 1 0 319.408 3.156 50 10 DGCARO CN(C)c1ccc(C[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000055543144 656879290 /nfs/dbraw/zinc/87/92/90/656879290.db2.gz HRBYMTHMQBBDAV-UHFFFAOYSA-N 1 0 313.420 3.214 50 10 DGCARO COc1cc(C[NH2+][C@H]2CCN(C)[C@H](C)C2)c(O)c(C(C)(C)C)c1 ZINC000585093617 1094998140 /nfs/dbraw/zinc/99/81/40/1094998140.db2.gz NRGIZYSLKGNLLS-HIFRSBDPSA-N 1 0 320.477 3.271 50 10 DGCARO CCc1cc([C@@H]2CCC[N@@H+]2Cc2ccc(OC)cc2O)on1 ZINC000064984354 190706821 /nfs/dbraw/zinc/70/68/21/190706821.db2.gz WZAKIJOVSLMHCI-HNNXBMFYSA-N 1 0 302.374 3.288 50 10 DGCARO CCOC(=O)[C@@H]1CCC[N@H+](Cc2ccc(N(CC)CC)cc2)C1 ZINC000016663033 182056507 /nfs/dbraw/zinc/05/65/07/182056507.db2.gz GLLHYZWJLGIRTP-QGZVFWFLSA-N 1 0 318.461 3.308 50 10 DGCARO CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000019584915 182132430 /nfs/dbraw/zinc/13/24/30/182132430.db2.gz WSWBHMYQXHYXQX-DLBZAZTESA-N 1 0 313.357 3.021 50 10 DGCARO Cc1cc(O)c(C[NH+]2CCC(C(=O)N(C)C(C)C)CC2)cc1C ZINC000042095951 183232214 /nfs/dbraw/zinc/23/22/14/183232214.db2.gz DYKUBOBBMMBJAY-UHFFFAOYSA-N 1 0 318.461 3.088 50 10 DGCARO C[C@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccc2c(c1)OCCO2 ZINC000043288565 183351393 /nfs/dbraw/zinc/35/13/93/183351393.db2.gz OTHFYGVOGPJGEA-ZDUSSCGKSA-N 1 0 311.381 3.244 50 10 DGCARO C[C@@H](CN1CCCC1=O)[NH2+]Cc1cc(-c2ccccc2)ccc1O ZINC000071792546 184842285 /nfs/dbraw/zinc/84/22/85/184842285.db2.gz FZGJTGUYLPKELE-HNNXBMFYSA-N 1 0 324.424 3.160 50 10 DGCARO c1ccc2c(c1)OCC[C@@H]2[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000071831318 431295279 /nfs/dbraw/zinc/29/52/79/431295279.db2.gz QRIKCXXDPPQHAI-IBGZPJMESA-N 1 0 324.424 3.137 50 10 DGCARO CCOc1cccc(C[NH+]2CCN(c3ccccc3)CC2)c1O ZINC000055292238 431978969 /nfs/dbraw/zinc/97/89/69/431978969.db2.gz PDMOZHJPQUDNLC-UHFFFAOYSA-N 1 0 312.413 3.113 50 10 DGCARO COc1ccc([C@H](C)[NH2+]Cc2ccc3c(c2)CCO3)cc1OC ZINC000054176308 431968370 /nfs/dbraw/zinc/96/83/70/431968370.db2.gz OILPWNLWYOXGHS-ZDUSSCGKSA-N 1 0 313.397 3.490 50 10 DGCARO CCOc1ccccc1NC=c1sc2[s+]cc(C)n2c1=O ZINC000102308786 431992733 /nfs/dbraw/zinc/99/27/33/431992733.db2.gz KPSWZDYHMVNDQV-UHFFFAOYSA-O 1 0 319.431 3.442 50 10 DGCARO O=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1O)[NH2+][C@@H]2c1ccccc1O ZINC000013778131 304702725 /nfs/dbraw/zinc/70/27/25/304702725.db2.gz VPRRXGCLWRHPQO-WTLGNFPFSA-N 1 0 323.392 3.469 50 10 DGCARO COc1ccc(O)c([C@@H](C)[NH2+]Cc2cc(C(N)=O)cs2)c1 ZINC000328595644 534202538 /nfs/dbraw/zinc/20/25/38/534202538.db2.gz ZUOZTGSHZGXQGV-SECBINFHSA-N 1 0 306.387 3.196 50 10 DGCARO Cc1c(C[N@H+](C)Cc2cccc(C(C)(C)C)c2O)cnn1C ZINC000067514430 432032488 /nfs/dbraw/zinc/03/24/88/432032488.db2.gz AUFMCWBWSNXRES-UHFFFAOYSA-N 1 0 301.434 3.364 50 10 DGCARO C[C@@H]([NH2+]C1CCN(c2ccc3c(c2)CCC3)CC1)c1cnn(C)c1 ZINC000584896957 400123686 /nfs/dbraw/zinc/12/36/86/400123686.db2.gz XOKNZOIWSVMUHC-OAHLLOKOSA-N 1 0 324.472 3.228 50 10 DGCARO C[C@H]([NH2+]Cc1ccccc1O)c1ccc(N2CCOCC2)cc1 ZINC000071792561 431288361 /nfs/dbraw/zinc/28/83/61/431288361.db2.gz XONCOAQAFKQDIC-HNNXBMFYSA-N 1 0 312.413 3.080 50 10 DGCARO Oc1cc2c(cc1C[N@H+](Cc1cccs1)C1CC1)OCO2 ZINC000026636736 431678421 /nfs/dbraw/zinc/67/84/21/431678421.db2.gz GVQLLFMZLMAYJK-UHFFFAOYSA-N 1 0 303.383 3.347 50 10 DGCARO CC(C)(C)OC(=O)N1CCCC[C@H]1CNc1ccc(N)cc1 ZINC000036075399 431833729 /nfs/dbraw/zinc/83/37/29/431833729.db2.gz ZBHPUQXSHBKZJM-HNNXBMFYSA-N 1 0 305.422 3.470 50 10 DGCARO Cc1cc(C(=O)NC(C)(C)C[NH3+])c(C)n1-c1cccc(Cl)c1 ZINC000262543544 432489448 /nfs/dbraw/zinc/48/94/48/432489448.db2.gz IQFHBRAFWYCZKU-UHFFFAOYSA-N 1 0 319.836 3.215 50 10 DGCARO O=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1O)[NH2+][C@@H]2c1ccccc1O ZINC000013778129 304702729 /nfs/dbraw/zinc/70/27/29/304702729.db2.gz VPRRXGCLWRHPQO-FDCRZUCXSA-N 1 0 323.392 3.469 50 10 DGCARO Oc1c([C@@H](c2ccccc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019680928 304844532 /nfs/dbraw/zinc/84/45/32/304844532.db2.gz QEEPFVBIIRLELX-LJQANCHMSA-N 1 0 320.392 3.362 50 10 DGCARO Cc1cccc(CN2CC[NH+](Cc3cccc(C)c3O)CC2)c1 ZINC000063882427 432007442 /nfs/dbraw/zinc/00/74/42/432007442.db2.gz TZFQKODDHLQFQH-UHFFFAOYSA-N 1 0 310.441 3.327 50 10 DGCARO COc1cccc(C[N@@H+]2CCN(c3ccccc3)C[C@@H]2C)c1O ZINC000065528517 432012095 /nfs/dbraw/zinc/01/20/95/432012095.db2.gz GESFTQMZQBNXAG-HNNXBMFYSA-N 1 0 312.413 3.112 50 10 DGCARO C[N@H+](Cc1cccc(Cl)c1)Cc1cc2c(cc1O)OCO2 ZINC000005067700 181200051 /nfs/dbraw/zinc/20/00/51/181200051.db2.gz ZYZIXXHQFKRKNV-UHFFFAOYSA-N 1 0 305.761 3.406 50 10 DGCARO COc1ccc(C[NH2+]Cc2cc(Br)ccc2O)cc1 ZINC000040477063 183075495 /nfs/dbraw/zinc/07/54/95/183075495.db2.gz AKRWXUKAMBVYDX-UHFFFAOYSA-N 1 0 322.202 3.453 50 10 DGCARO C[C@H]1C(=O)[C@@H](C)[C@@H](c2ccccc2O)[NH2+][C@@H]1c1ccccc1O ZINC000058171942 184084525 /nfs/dbraw/zinc/08/45/25/184084525.db2.gz KRXSFOJTJIEHNA-CMKMFDCUSA-N 1 0 311.381 3.325 50 10 DGCARO CC[C@@H]([NH2+][C@H]1CCN(c2ncccc2F)C1)c1ccccc1O ZINC000156320934 197104073 /nfs/dbraw/zinc/10/40/73/197104073.db2.gz OPMVXRSOKHXORQ-XJKSGUPXSA-N 1 0 315.392 3.246 50 10 DGCARO C[N@H+](Cc1ccccc1)Cc1cc(-c2ncccn2)ccc1O ZINC000014995895 431601495 /nfs/dbraw/zinc/60/14/95/431601495.db2.gz DAUWTWRCAHQNAV-UHFFFAOYSA-N 1 0 305.381 3.481 50 10 DGCARO COC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCCCC3)c21 ZINC000005182493 181214387 /nfs/dbraw/zinc/21/43/87/181214387.db2.gz DGBCBBYWJPRJBM-UHFFFAOYSA-N 1 0 303.358 3.219 50 10 DGCARO CC(C)(C)OC(=O)N1CCC[C@H](C[NH2+]Cc2ccc(N)cc2)C1 ZINC000036075387 182794710 /nfs/dbraw/zinc/79/47/10/182794710.db2.gz GUAMKRWLEBSKSY-OAHLLOKOSA-N 1 0 319.449 3.006 50 10 DGCARO Cc1ccc(O)c(C[N@@H+]2CCC[C@@H](OCc3cccnc3)C2)c1 ZINC000065535551 184362628 /nfs/dbraw/zinc/36/26/28/184362628.db2.gz KVBCUPOFBIQRDL-GOSISDBHSA-N 1 0 312.413 3.277 50 10 DGCARO CC[C@@H]([NH2+]Cc1cn(C)nc1C(F)(F)F)c1ccccc1O ZINC000156843462 197144489 /nfs/dbraw/zinc/14/44/89/197144489.db2.gz RNBMPNMBJZALBS-GFCCVEGCSA-N 1 0 313.323 3.385 50 10 DGCARO Cc1nn(C)c(Cl)c1C[NH2+]Cc1ccc(N2CCCC2)cc1 ZINC000030910523 431749410 /nfs/dbraw/zinc/74/94/10/431749410.db2.gz ICAWLMPEQUKMKU-UHFFFAOYSA-N 1 0 318.852 3.272 50 10 DGCARO CC(C)(C)OC(=O)N1CCC[C@@H](C[NH2+]Cc2ccc(N)cc2)C1 ZINC000036075388 431833462 /nfs/dbraw/zinc/83/34/62/431833462.db2.gz GUAMKRWLEBSKSY-HNNXBMFYSA-N 1 0 319.449 3.006 50 10 DGCARO COc1ccc(CC[NH2+][C@@H](C)c2ccccc2O)cc1OC ZINC000089909760 431884957 /nfs/dbraw/zinc/88/49/57/431884957.db2.gz IYDLRECWRZIPMP-ZDUSSCGKSA-N 1 0 301.386 3.303 50 10 DGCARO CC(=O)c1cc(F)cc(C[N@H+](C)Cc2ccccc2O)c1O ZINC000095964229 431929327 /nfs/dbraw/zinc/92/93/27/431929327.db2.gz HIWYCBOXIXRCBS-UHFFFAOYSA-N 1 0 303.333 3.072 50 10 DGCARO COc1ccc(O)c([C@H](C)[NH2+]Cc2cccc(OC)c2F)c1 ZINC000845971833 618050898 /nfs/dbraw/zinc/05/08/98/618050898.db2.gz NGNDFLOWDCOWSV-NSHDSACASA-N 1 0 305.349 3.399 50 10 DGCARO COc1ccc(O)c([C@H](C)[NH2+]CCCCn2ccnc2C)c1 ZINC000097033262 185399825 /nfs/dbraw/zinc/39/98/25/185399825.db2.gz LPMHQZGTYSQYFB-ZDUSSCGKSA-N 1 0 303.406 3.037 50 10 DGCARO C[C@H](c1ccccc1)N(Cc1ccccc1O)C(=O)C[NH+](C)C ZINC000135237128 432107109 /nfs/dbraw/zinc/10/71/09/432107109.db2.gz PMLXKWGCZQOKDO-OAHLLOKOSA-N 1 0 312.413 3.044 50 10 DGCARO CN(C)c1ccc([C@H]2[NH2+]C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000019584921 182132485 /nfs/dbraw/zinc/13/24/85/182132485.db2.gz WSWBHMYQXHYXQX-SJORKVTESA-N 1 0 313.357 3.021 50 10 DGCARO CCc1c[nH]nc1[C@H]1CCC[N@H+](Cc2c(O)cccc2OC)C1 ZINC000012150390 400148380 /nfs/dbraw/zinc/14/83/80/400148380.db2.gz VAYAGHAWCAMHOV-AWEZNQCLSA-N 1 0 315.417 3.066 50 10 DGCARO COc1cc2c(cc1OC)[C@@H](c1ccc(N(C)C)cc1)[NH2+]CC2 ZINC000000128191 277394681 /nfs/dbraw/zinc/39/46/81/277394681.db2.gz NCRQQAJAESRBPY-LJQANCHMSA-N 1 0 312.413 3.005 50 10 biogenic,in-vitro DGCARO C[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc2c(cc1O)CCC2 ZINC000014095426 431579729 /nfs/dbraw/zinc/57/97/29/431579729.db2.gz GCEMUQHXMNFHHQ-UHFFFAOYSA-N 1 0 311.381 3.242 50 10 DGCARO Cc1noc(C)c1C[NH2+]Cc1cc(Br)ccc1O ZINC000078394155 431664659 /nfs/dbraw/zinc/66/46/59/431664659.db2.gz LYDOWBMMDUZLFX-UHFFFAOYSA-N 1 0 311.179 3.049 50 10 DGCARO COc1ccc(N2CCC[N@@H+](C3C[C@H](C)O[C@@H](C)C3)CC2)cc1 ZINC000089920178 431885612 /nfs/dbraw/zinc/88/56/12/431885612.db2.gz VYPUNSJQZUCQTB-HOTGVXAUSA-N 1 0 318.461 3.163 50 10 DGCARO CCOc1cccc(C[N@H+](CCO)Cc2cccc(C)c2O)c1 ZINC000055211516 431977997 /nfs/dbraw/zinc/97/79/97/431977997.db2.gz GIQIOUHVLDOVKW-UHFFFAOYSA-N 1 0 315.413 3.094 50 10 DGCARO C[C@H](CO)C[N@H+](Cc1ccccc1)Cc1cc(F)ccc1O ZINC000055227103 431978369 /nfs/dbraw/zinc/97/83/69/431978369.db2.gz OYVLERQZSNZIIT-AWEZNQCLSA-N 1 0 303.377 3.162 50 10 DGCARO Oc1ccc(Cl)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000055292389 431979699 /nfs/dbraw/zinc/97/96/99/431979699.db2.gz CSUPHFZZCVUASD-UHFFFAOYSA-N 1 0 302.805 3.368 50 10 DGCARO Cc1n[nH]cc1C[N@@H+](C)C1CCN(c2ccc3c(c2)CCC3)CC1 ZINC000952869158 1096781541 /nfs/dbraw/zinc/78/15/41/1096781541.db2.gz IVQXXPZEZCQNNE-UHFFFAOYSA-N 1 0 324.472 3.308 50 10 DGCARO CCOc1cccc(C[N@@H+]2CCC[C@H]2c2cc(C)no2)c1O ZINC000064984343 432010243 /nfs/dbraw/zinc/01/02/43/432010243.db2.gz HCGHFMHRMBIWNN-AWEZNQCLSA-N 1 0 302.374 3.424 50 10 DGCARO CCc1cc([C@H]2CCC[N@@H+]2Cc2ccc(OC)cc2O)on1 ZINC000064984357 432010414 /nfs/dbraw/zinc/01/04/14/432010414.db2.gz WZAKIJOVSLMHCI-OAHLLOKOSA-N 1 0 302.374 3.288 50 10 DGCARO COc1cccc(-c2c[nH+]c(NCc3ccccc3O)n2C)c1 ZINC000004678496 181136155 /nfs/dbraw/zinc/13/61/55/181136155.db2.gz LMNSMCZKQDLVET-UHFFFAOYSA-N 1 0 309.369 3.413 50 10 DGCARO CN(Cc1ccccc1)c1ccc(N=[N+]=c2n(C)cnn2C)cc1 ZINC000135959474 432140913 /nfs/dbraw/zinc/14/09/13/432140913.db2.gz OZHBUKGWKBHRQP-UHFFFAOYSA-N 1 0 321.408 3.296 50 10 DGCARO CC[C@H]([NH2+][C@H]1CCN(c2ncccc2F)C1)c1ccccc1O ZINC000156320816 197104249 /nfs/dbraw/zinc/10/42/49/197104249.db2.gz OPMVXRSOKHXORQ-BBRMVZONSA-N 1 0 315.392 3.246 50 10 DGCARO C[C@H]([NH2+]C1CCN(c2ccc3c(c2)CCC3)CC1)c1cnn(C)c1 ZINC000584896956 400123555 /nfs/dbraw/zinc/12/35/55/400123555.db2.gz XOKNZOIWSVMUHC-HNNXBMFYSA-N 1 0 324.472 3.228 50 10 DGCARO Oc1ccccc1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000098211179 431980682 /nfs/dbraw/zinc/98/06/82/431980682.db2.gz APYNANOQMJASDO-UHFFFAOYSA-N 1 0 302.805 3.368 50 10 DGCARO C[C@@H](O)C[NH2+]Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000821336587 1091641096 /nfs/dbraw/zinc/64/10/96/1091641096.db2.gz HHKGYZNWBKIKIQ-LLVKDONJSA-N 1 0 314.410 3.139 50 10 DGCARO Cn1c(-c2cccc([N+](=O)[O-])c2)c[nH+]c1NCc1ccccc1O ZINC000004678662 181136123 /nfs/dbraw/zinc/13/61/23/181136123.db2.gz SPGRTXNFMIKAJD-UHFFFAOYSA-N 1 0 324.340 3.313 50 10 DGCARO Oc1ccccc1C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000019358781 182118035 /nfs/dbraw/zinc/11/80/35/182118035.db2.gz LGVQHNODQDQPFX-RMKNXTFCSA-N 1 0 308.425 3.223 50 10 DGCARO CC[C@H]([NH2+][C@@H]1CCN(C(=O)C2CCCC2)C1)c1ccccc1O ZINC000156379524 197108732 /nfs/dbraw/zinc/10/87/32/197108732.db2.gz AKSOBNMHDXITFI-WBVHZDCISA-N 1 0 316.445 3.224 50 10 DGCARO COc1cc2c(cc1OC)[C@H](c1ccc(N(C)C)cc1)[NH2+]CC2 ZINC000000128188 277394998 /nfs/dbraw/zinc/39/49/98/277394998.db2.gz NCRQQAJAESRBPY-IBGZPJMESA-N 1 0 312.413 3.005 50 10 biogenic,in-vitro DGCARO Cc1cc(=O)oc2c(C)c([O-])c(C[NH+]3CCCCCC3)cc12 ZINC000002131721 431244104 /nfs/dbraw/zinc/24/41/04/431244104.db2.gz HZNWHSUSPBVSLH-UHFFFAOYSA-N 1 0 301.386 3.491 50 10 biogenic DGCARO C[C@@H]([NH2+]Cc1ccccc1O)c1ccc(N2CCOCC2)cc1 ZINC000071792562 431287248 /nfs/dbraw/zinc/28/72/48/431287248.db2.gz XONCOAQAFKQDIC-OAHLLOKOSA-N 1 0 312.413 3.080 50 10 DGCARO CN(C)c1ccc([C@H](CNC(=O)C2CCCCC2)[NH+](C)C)cc1 ZINC000011025619 431470402 /nfs/dbraw/zinc/47/04/02/431470402.db2.gz SQRZODWBNJBEQS-SFHVURJKSA-N 1 0 317.477 3.052 50 10 DGCARO CC[C@H]1C[N@H+](Cc2c(O)ccc3ccc(OC)cc32)CCO1 ZINC000027537361 431689294 /nfs/dbraw/zinc/68/92/94/431689294.db2.gz CNHGDQLCMUVKHI-AWEZNQCLSA-N 1 0 301.386 3.165 50 10 DGCARO COC(=O)c1c(C)oc2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c21 ZINC000005182568 181214561 /nfs/dbraw/zinc/21/45/61/181214561.db2.gz VFMWMPLQLSVWSN-LLVKDONJSA-N 1 0 317.385 3.465 50 10 DGCARO Cc1cc(O)c(C[NH2+]C[C@@](C)(O)c2ccc(F)cc2F)cc1C ZINC000170642684 432075542 /nfs/dbraw/zinc/07/55/42/432075542.db2.gz KUGGPNNVZPTDTO-GOSISDBHSA-N 1 0 321.367 3.285 50 10 DGCARO CC[C@H]([NH2+]Cc1cn(C)nc1C(F)(F)F)c1ccccc1O ZINC000156843310 197144616 /nfs/dbraw/zinc/14/46/16/197144616.db2.gz RNBMPNMBJZALBS-LBPRGKRZSA-N 1 0 313.323 3.385 50 10 DGCARO CCOc1ccccc1N1CC[NH+](Cc2ccccc2O)CC1 ZINC000023281654 431637667 /nfs/dbraw/zinc/63/76/67/431637667.db2.gz ALCOILSJRAMDPS-UHFFFAOYSA-N 1 0 312.413 3.113 50 10 DGCARO CCOc1ncccc1C[NH2+][C@H](C)c1cc(OC)ccc1O ZINC000097113249 431961520 /nfs/dbraw/zinc/96/15/20/431961520.db2.gz QKLSVLLLTGVVIK-GFCCVEGCSA-N 1 0 302.374 3.045 50 10 DGCARO Cc1ccccc1CN(CC[NH+](C)C)Cc1cccc(F)c1O ZINC000055197285 302098701 /nfs/dbraw/zinc/09/87/01/302098701.db2.gz MWVNTUVXKIPWOP-UHFFFAOYSA-N 1 0 316.420 3.404 50 10 DGCARO c1cc(CC[NH2+]C2CCN(c3ccc4c(c3)CCC4)CC2)ccn1 ZINC000952979645 662209715 /nfs/dbraw/zinc/20/97/15/662209715.db2.gz OTBFFSOJYQMIJB-UHFFFAOYSA-N 1 0 321.468 3.371 50 10 DGCARO c1ccc(N2CC[C@H]([NH2+]Cc3ccc4c(c3)CCCO4)C2)cc1 ZINC001506430043 1186227924 /nfs/dbraw/zinc/22/79/24/1186227924.db2.gz WVVJNURNQFUVJE-SFHVURJKSA-N 1 0 308.425 3.380 50 10 DGCARO CCOc1cccc(C[N@@H+]2CCC[C@@H]2c2cc(C)no2)c1O ZINC000064984341 432010333 /nfs/dbraw/zinc/01/03/33/432010333.db2.gz HCGHFMHRMBIWNN-CQSZACIVSA-N 1 0 302.374 3.424 50 10 DGCARO c1cc(C[NH2+]Cc2ccc3c(c2)OCCCO3)cc2c1OCC2 ZINC000067011213 432025648 /nfs/dbraw/zinc/02/56/48/432025648.db2.gz LVLCAAXDBPIXPW-UHFFFAOYSA-N 1 0 311.381 3.073 50 10 DGCARO C[C@@H]([NH2+]Cc1cccc(O)c1)c1ccc(N2CCOCC2)cc1 ZINC000069849185 431228478 /nfs/dbraw/zinc/22/84/78/431228478.db2.gz JWMFBWRGDNVFDS-OAHLLOKOSA-N 1 0 312.413 3.080 50 10 DGCARO COc1ccc(N2CC[NH+](Cc3csc(C)c3)CC2)cc1 ZINC000006797722 431321229 /nfs/dbraw/zinc/32/12/29/431321229.db2.gz UHIKDTJLGVNFCI-UHFFFAOYSA-N 1 0 302.443 3.387 50 10 DGCARO COc1ccc(N2CC[NH+](CCCC(F)(F)F)CC2)cc1 ZINC000020820067 431625035 /nfs/dbraw/zinc/62/50/35/431625035.db2.gz NQFDGLIRXJUISE-UHFFFAOYSA-N 1 0 302.340 3.160 50 10 DGCARO C[C@H]1C(=O)[C@@H](C)[C@@H](c2ccccc2O)[NH2+][C@H]1c1ccccc1O ZINC000097977079 431974791 /nfs/dbraw/zinc/97/47/91/431974791.db2.gz KRXSFOJTJIEHNA-FRVJLOGJSA-N 1 0 311.381 3.325 50 10 DGCARO O=C1CCCN1c1cccc(C[NH2+]Cc2ccc3c(c2)CCO3)c1 ZINC000054174959 431968295 /nfs/dbraw/zinc/96/82/95/431968295.db2.gz UYFXXTWKABPRSA-UHFFFAOYSA-N 1 0 322.408 3.038 50 10 DGCARO CCN(CC)c1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000000757157 535684856 /nfs/dbraw/zinc/68/48/56/535684856.db2.gz AOTSWIJRSZRTPW-UHFFFAOYSA-N 1 0 324.472 3.250 50 10 DGCARO COc1cc(C[NH2+][C@H]2CCN(C)[C@@H](C)C2)c(O)c(C(C)(C)C)c1 ZINC000585093619 1094997486 /nfs/dbraw/zinc/99/74/86/1094997486.db2.gz NRGIZYSLKGNLLS-ZFWWWQNUSA-N 1 0 320.477 3.271 50 10 DGCARO Cc1ccc(O)c(C[N@@H+]2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)c1 ZINC000065398062 184335837 /nfs/dbraw/zinc/33/58/37/184335837.db2.gz NTOKFSKZWPIKQF-PKOBYXMFSA-N 1 0 315.388 3.190 50 10 DGCARO Cc1ccc(C[NH2+]Cc2cc(Br)ccc2O)cn1 ZINC000078394110 431664540 /nfs/dbraw/zinc/66/45/40/431664540.db2.gz IVPQCAIOLQKWMP-UHFFFAOYSA-N 1 0 307.191 3.148 50 10 DGCARO CCn1cncc1C[NH2+]C1CCN(c2ccc3c(c2)CCC3)CC1 ZINC001506396450 1186220718 /nfs/dbraw/zinc/22/07/18/1186220718.db2.gz TWJLMNVOIJABBV-UHFFFAOYSA-N 1 0 324.472 3.150 50 10 DGCARO C[C@@H](C[C@H](O)c1cccs1)[NH2+]Cc1ccc2c(c1)CCO2 ZINC000095448903 185368404 /nfs/dbraw/zinc/36/84/04/185368404.db2.gz MRAGPKXNZNDYIU-WFASDCNBSA-N 1 0 303.427 3.285 50 10 DGCARO COc1ccc(O)c([C@@H](C)[NH2+]CCCCn2ccnc2C)c1 ZINC000097033263 185399862 /nfs/dbraw/zinc/39/98/62/185399862.db2.gz LPMHQZGTYSQYFB-CYBMUJFWSA-N 1 0 303.406 3.037 50 10 DGCARO COc1ccc(N2CCC([NH2+]Cc3cccc(O)c3)CC2)cc1 ZINC000096403170 193620097 /nfs/dbraw/zinc/62/00/97/193620097.db2.gz NTGGRWRRQIWBFH-UHFFFAOYSA-N 1 0 312.413 3.159 50 10 DGCARO CN(C)c1ccc(C[NH2+]Cc2c(Cl)nc3ccccn32)cc1 ZINC000040088655 183032768 /nfs/dbraw/zinc/03/27/68/183032768.db2.gz XPKNKIHMQIBQDB-UHFFFAOYSA-N 1 0 314.820 3.344 50 10 DGCARO COc1ccc(C[NH2+]Cc2cc(Cl)ccc2O)c(OC)c1 ZINC000040477035 183075359 /nfs/dbraw/zinc/07/53/59/183075359.db2.gz XZPZVSBAAVVECU-UHFFFAOYSA-N 1 0 307.777 3.353 50 10 DGCARO CC[C@H]([NH2+][C@@H]1CCN(c2ncccc2F)C1)c1ccccc1O ZINC000156320558 197104405 /nfs/dbraw/zinc/10/44/05/197104405.db2.gz OPMVXRSOKHXORQ-CJNGLKHVSA-N 1 0 315.392 3.246 50 10 DGCARO c1ccc2c(c1)OCC[C@H]2[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000071831317 184860541 /nfs/dbraw/zinc/86/05/41/184860541.db2.gz QRIKCXXDPPQHAI-LJQANCHMSA-N 1 0 324.424 3.137 50 10 DGCARO Oc1ccc([C@H]2[NH2+]CCc3c4cc(Cl)ccc4[nH]c32)cc1O ZINC000021658072 285385428 /nfs/dbraw/zinc/38/54/28/285385428.db2.gz MKMIYFNXTRAQHZ-MRXNPFEDSA-N 1 0 314.772 3.468 50 10 DGCARO Cc1cc2oc(=O)c3c(c2c([O-])c1C[NH+]1CCCCC1)CCC3 ZINC000005235524 400086251 /nfs/dbraw/zinc/08/62/51/400086251.db2.gz UBEJNVYOKFAUHH-UHFFFAOYSA-N 1 0 313.397 3.282 50 10 DGCARO COc1ccc(CC[NH2+]Cc2cc(Cl)ccc2O)cc1OC ZINC000027907768 431697087 /nfs/dbraw/zinc/69/70/87/431697087.db2.gz UJSOOCBGQWIQPH-UHFFFAOYSA-N 1 0 321.804 3.395 50 10 DGCARO Cc1ccc(C)n1-c1ccc(C(=O)N[C@@H]2CC[N@@H+](C3CC3)C2)cc1 ZINC000084191438 545785058 /nfs/dbraw/zinc/78/50/58/545785058.db2.gz RFOUTUQBIGQMJZ-QGZVFWFLSA-N 1 0 323.440 3.061 50 10 DGCARO CN(Cc1ccccc1O)C(=O)CC[NH+]1CCCCCCC1 ZINC000063883069 432007654 /nfs/dbraw/zinc/00/76/54/432007654.db2.gz KPRLOWXCRSIIBO-UHFFFAOYSA-N 1 0 304.434 3.007 50 10 DGCARO C[N@@H+]1CCc2c(Cl)c(O)c(O)cc2[C@@H](c2ccccc2)C1 ZINC000005966783 181302340 /nfs/dbraw/zinc/30/23/40/181302340.db2.gz OZWXDWVFTIFZHS-CQSZACIVSA-N 1 0 303.789 3.371 50 10 in-vitro DGCARO COc1ccc(OC)c(C[NH2+]Cc2cc(Cl)ccc2O)c1 ZINC000040477037 183075084 /nfs/dbraw/zinc/07/50/84/183075084.db2.gz WAWILRCUOPIOSW-UHFFFAOYSA-N 1 0 307.777 3.353 50 10 DGCARO CC[C@H]([NH2+][C@H]1CCN(CC(F)(F)F)C1)c1ccccc1O ZINC000155495659 197059982 /nfs/dbraw/zinc/05/99/82/197059982.db2.gz JNMNRALPBZSPLT-AAEUAGOBSA-N 1 0 302.340 3.070 50 10 DGCARO COc1cccc(C[NH2+][C@@H](C)c2ccc(-n3ccnc3)cc2)c1O ZINC000069568221 431200465 /nfs/dbraw/zinc/20/04/65/431200465.db2.gz XYQQMRWQOJSZIS-AWEZNQCLSA-N 1 0 323.396 3.437 50 10 DGCARO Oc1ccc(-c2ccc(F)cc2)cc1C[N@H+]1CCC[C@H](O)C1 ZINC000011872837 431484820 /nfs/dbraw/zinc/48/48/20/431484820.db2.gz MKVLEQDNJJDCSW-KRWDZBQOSA-N 1 0 301.361 3.155 50 10 DGCARO CN(C)c1ccc(C[NH2+]Cc2ccccc2Cn2cccn2)cc1 ZINC000024773604 431642231 /nfs/dbraw/zinc/64/22/31/431642231.db2.gz HIUWBXGXCJFTDN-UHFFFAOYSA-N 1 0 320.440 3.287 50 10 DGCARO Cc1cnc(C[NH2+]C2CCN(c3ccc4c(c3)CCC4)CC2)cn1 ZINC000952970274 662209343 /nfs/dbraw/zinc/20/93/43/662209343.db2.gz UGQGYGXCHMBQAN-UHFFFAOYSA-N 1 0 322.456 3.032 50 10 DGCARO CC[C@@H]1C=CC[N@@H+]1C1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000952973702 662209560 /nfs/dbraw/zinc/20/95/60/662209560.db2.gz HNUBVUWOGCQJMF-CQSZACIVSA-N 1 0 300.402 3.035 50 10 DGCARO CC1(C)[C@H]([NH2+]CCCSc2nccs2)[C@@H]2CCCO[C@H]21 ZINC000230209622 201871707 /nfs/dbraw/zinc/87/17/07/201871707.db2.gz VSZQJSXMWMNDNE-YNEHKIRRSA-N 1 0 312.504 3.419 50 10 DGCARO COc1ccc(-c2c[nH+]c(NCc3ccccc3O)n2C)cc1 ZINC000004678667 181135727 /nfs/dbraw/zinc/13/57/27/181135727.db2.gz LQTVVCHQBMTHRM-UHFFFAOYSA-N 1 0 309.369 3.413 50 10 DGCARO CC[C@@H]([NH2+]C1CCN(C(=O)OC(C)C)CC1)c1ccccc1O ZINC000156554243 197123146 /nfs/dbraw/zinc/12/31/46/197123146.db2.gz ILEHGQLFAPBSEB-MRXNPFEDSA-N 1 0 320.433 3.442 50 10 DGCARO CC[C@@H]([NH2+][C@@H]1CCN(c2ncccc2F)C1)c1ccccc1O ZINC000156320686 197104530 /nfs/dbraw/zinc/10/45/30/197104530.db2.gz OPMVXRSOKHXORQ-CZUORRHYSA-N 1 0 315.392 3.246 50 10 DGCARO CC[C@@H]([NH2+][C@H]1CCN(CC(F)(F)F)C1)c1ccccc1O ZINC000155495755 197060487 /nfs/dbraw/zinc/06/04/87/197060487.db2.gz JNMNRALPBZSPLT-WCQYABFASA-N 1 0 302.340 3.070 50 10 DGCARO CCOC(=O)C1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000000068877 431118811 /nfs/dbraw/zinc/11/88/11/431118811.db2.gz LHSFABKSUGCJKP-UHFFFAOYSA-N 1 0 313.397 3.321 50 10 DGCARO COc1cccc(O)c1[C@@H]1[NH2+]Cc2ccccc2-n2cccc21 ZINC000000104524 431124798 /nfs/dbraw/zinc/12/47/98/431124798.db2.gz UPKPJXUXUAWMAI-LJQANCHMSA-N 1 0 306.365 3.384 50 10 DGCARO O=C(C[C@H](c1ccccc1O)[NH+]1CCCCC1)N1CCCCC1 ZINC000000191024 431140936 /nfs/dbraw/zinc/14/09/36/431140936.db2.gz HGKDAPBOUPXJKC-QGZVFWFLSA-N 1 0 316.445 3.322 50 10 DGCARO C[N@H+](Cc1ccc(Cl)s1)Cc1cc2c(cc1O)OCO2 ZINC000007777332 431361654 /nfs/dbraw/zinc/36/16/54/431361654.db2.gz UYLBYMXYKLSSQI-UHFFFAOYSA-N 1 0 311.790 3.468 50 10 DGCARO