smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C[C@H](O)CN2CCOCCN(CCOCC2)C[C@@H](O)C1 ZINC000004016402 181062965 /nfs/dbraw/zinc/06/29/65/181062965.db2.gz YLAOJSYSYWLDGZ-GJZGRUSLSA-N 0 3 317.430 -1.696 10 0 DAAEHN CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002575123 372769575 /nfs/dbraw/zinc/76/95/75/372769575.db2.gz UASDAHIAHBRZQV-YUMQZZPRSA-N 0 3 305.404 -1.101 10 0 endogenous,in-man DAAEHN CSCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002560961 372769705 /nfs/dbraw/zinc/76/97/05/372769705.db2.gz ROWCTNFEMKOIFQ-YUMQZZPRSA-N 0 3 305.404 -1.101 10 0 endogenous,in-vitro DAAEHN CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@H]2CNCCOC2)C1 ZINC000643637907 372799798 /nfs/dbraw/zinc/79/97/98/372799798.db2.gz BTMWRJBIVOJDGU-QWRGUYRKSA-N 0 3 305.400 -1.237 10 0 DAAEHN CS(=O)(=O)N1CCC[C@@H](NC(=O)[C@@H]2CNCCOC2)C1 ZINC000643659845 372803529 /nfs/dbraw/zinc/80/35/29/372803529.db2.gz ITVUGMJQSKOFGL-GHMZBOCLSA-N 0 3 305.400 -1.237 10 0 DAAEHN O=C(CN1CCCC1)N1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000238100010 372869687 /nfs/dbraw/zinc/86/96/87/372869687.db2.gz VITSBRKHNMPYOS-ZDUSSCGKSA-N 0 3 310.398 -1.259 10 0 DAAEHN COC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)[C@H](C)N ZINC000002560931 372903824 /nfs/dbraw/zinc/90/38/24/372903824.db2.gz TXIFFADLHRATRU-BQBZGAKWSA-N 0 3 304.307 -1.923 10 0 DAAEHN CC[C@H](O)CN1CCN(Cc2cn(C)c(=O)n(C)c2=O)CC1 ZINC000179560733 372934778 /nfs/dbraw/zinc/93/47/78/372934778.db2.gz QEZINVXEGNNDNA-ZDUSSCGKSA-N 0 3 310.398 -1.028 10 0 DAAEHN CN(C)CCN1C[C@@H](C(=O)NC[C@@H]2CN3CCN2CC3)CC1=O ZINC000178972998 373301330 /nfs/dbraw/zinc/30/13/30/373301330.db2.gz ORUMLBVBJHFDQC-UONOGXRCSA-N 0 3 323.441 -1.488 10 0 DAAEHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000152634328 373429664 /nfs/dbraw/zinc/42/96/64/373429664.db2.gz FQEAJINQYLLEDW-NEPJUHHUSA-N 0 3 308.382 -1.113 10 0 DAAEHN CC(C)(C(=O)NCCCNS(C)(=O)=O)N1CCNCC1 ZINC000226315064 373447243 /nfs/dbraw/zinc/44/72/43/373447243.db2.gz RPMMYCMVMOURLQ-UHFFFAOYSA-N 0 3 306.432 -1.274 10 0 DAAEHN O=C1c2ccccc2C(=O)N1C[C@@H](O)CN(CCO)CCO ZINC000298159446 132048598 /nfs/dbraw/zinc/04/85/98/132048598.db2.gz HDRTYYXTIZEMIP-NSHDSACASA-N 0 3 308.334 -1.070 10 0 DAAEHN Cn1cc(CN2CC[C@@H]3OCCN(C)[C@H]3C2)c(=O)n(C)c1=O ZINC000328947447 409415863 /nfs/dbraw/zinc/41/58/63/409415863.db2.gz VTSSVQDDFKNWCR-STQMWFEESA-N 0 3 308.382 -1.011 10 0 DAAEHN CN(C)CCN1C[C@@H](C(=O)NC[C@H]2CN3CCN2CC3)CC1=O ZINC000178973011 263228004 /nfs/dbraw/zinc/22/80/04/263228004.db2.gz ORUMLBVBJHFDQC-KBPBESRZSA-N 0 3 323.441 -1.488 10 0 DAAEHN CNS(=O)(=O)NCC(=O)N1CCO[C@H]2CCN(C)C[C@H]21 ZINC000408060803 263233228 /nfs/dbraw/zinc/23/32/28/263233228.db2.gz FBDRKHCOYAFOBU-ZJUUUORDSA-N 0 3 306.388 -2.028 10 0 DAAEHN NS(=O)(=O)c1cnn(CC(=O)N2CCN3CCC[C@H]3C2)c1 ZINC000408095499 263237944 /nfs/dbraw/zinc/23/79/44/263237944.db2.gz YTYGYAFIHYAIQY-JTQLQIEISA-N 0 3 313.383 -1.163 10 0 DAAEHN CN(C)CCNC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000244420240 263307002 /nfs/dbraw/zinc/30/70/02/263307002.db2.gz YTCYSINQSJQZOC-MNOVXSKESA-N 0 3 317.411 -1.300 10 0 DAAEHN CN(C)C[C@H]1CN(CC(=O)N2CCC[C@@H](C(N)=O)C2)CCO1 ZINC000247068935 521880459 /nfs/dbraw/zinc/88/04/59/521880459.db2.gz GJTINKCYDKDDLZ-OLZOCXBDSA-N 0 3 312.414 -1.027 10 0 DAAEHN C[C@@H](NC(=O)[C@H]1CN2CCN1CCC2)C(=O)N1CCOCC1 ZINC000408032121 545668245 /nfs/dbraw/zinc/66/82/45/545668245.db2.gz ZYGGUNQWELUIJD-CHWSQXEVSA-N 0 3 310.398 -1.260 10 0 DAAEHN O=C(C[N-]S(=O)(=O)c1cccs1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262256986 545798905 /nfs/dbraw/zinc/79/89/05/545798905.db2.gz LXPDYQOULARDHJ-BDAKNGLRSA-N 0 3 319.408 -1.277 10 0 DAAEHN CN1CCN(C(=O)CN2CCC[C@](O)(c3c[nH]nn3)C2)CC1 ZINC000794042052 663836287 /nfs/dbraw/zinc/83/62/87/663836287.db2.gz GYUCRBWHWVHBRY-CQSZACIVSA-N 0 3 308.386 -1.138 10 0 DAAEHN C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000090629033 185307403 /nfs/dbraw/zinc/30/74/03/185307403.db2.gz RDPRJPWOLHNWSW-KWQFWETISA-N 0 3 308.338 -1.632 10 0 DAAEHN CCN(CC)CC(=O)N1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000236840693 202034676 /nfs/dbraw/zinc/03/46/76/202034676.db2.gz MSKGMWVRPXKBHP-CYBMUJFWSA-N 0 3 312.414 -1.013 10 0 DAAEHN C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCO ZINC000029561562 372859422 /nfs/dbraw/zinc/85/94/22/372859422.db2.gz AEFAYIFOMAOZEA-MNOVXSKESA-N 0 3 316.402 -1.247 10 0 DAAEHN CN(C)C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)CCO1 ZINC000116786435 372861609 /nfs/dbraw/zinc/86/16/09/372861609.db2.gz GDQPGAXOYJSDSE-LLVKDONJSA-N 0 3 310.354 -1.664 10 0 DAAEHN CCN1CCN(CC(=O)N2CCN3CCC[C@@H]3C2)C(=O)C1=O ZINC000195332346 373320258 /nfs/dbraw/zinc/32/02/58/373320258.db2.gz REZJVQAWUSJQHE-GFCCVEGCSA-N 0 3 308.382 -1.016 10 0 DAAEHN CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCNCC1 ZINC000040860191 183143029 /nfs/dbraw/zinc/14/30/29/183143029.db2.gz LQFQGHURBXIQEN-JTQLQIEISA-N 0 3 311.429 -1.355 10 0 DAAEHN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CC[C@@H](N(C)CCO)[C@H]1C ZINC000347147162 263247692 /nfs/dbraw/zinc/24/76/92/263247692.db2.gz MGSYQPZTASNSAY-FMKGYKFTSA-N 0 3 313.398 -1.118 10 0 DAAEHN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CC[C@@H](N(C)CCO)[C@@H]1C ZINC000347147164 263260777 /nfs/dbraw/zinc/26/07/77/263260777.db2.gz MGSYQPZTASNSAY-IGHBBLSQSA-N 0 3 313.398 -1.118 10 0 DAAEHN CC[C@@H](C)[C@@H](N)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1 ZINC000181786915 263266266 /nfs/dbraw/zinc/26/62/66/263266266.db2.gz DYVMJQOCOXQGKO-ZYHUDNBSSA-N 0 3 309.374 -1.283 10 0 DAAEHN C[C@@H](NC(=O)[C@@H]1CN2CCN1CCC2)C(=O)N1CCOCC1 ZINC000408032125 263277724 /nfs/dbraw/zinc/27/77/24/263277724.db2.gz ZYGGUNQWELUIJD-OLZOCXBDSA-N 0 3 310.398 -1.260 10 0 DAAEHN CCC[C@](C)(N)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1 ZINC000262151472 263296431 /nfs/dbraw/zinc/29/64/31/263296431.db2.gz RQQBQQXWLFCWDL-ZDUSSCGKSA-N 0 3 309.374 -1.139 10 0 DAAEHN CCC[C@@](C)(N)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1 ZINC000262151470 263315615 /nfs/dbraw/zinc/31/56/15/263315615.db2.gz RQQBQQXWLFCWDL-CYBMUJFWSA-N 0 3 309.374 -1.139 10 0 DAAEHN NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000002560957 303219805 /nfs/dbraw/zinc/21/98/05/303219805.db2.gz PMGDADKJMCOXHX-BQBZGAKWSA-N 0 3 302.335 -2.588 10 0 endogenous,in-man DAAEHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000246910208 523843692 /nfs/dbraw/zinc/84/36/92/523843692.db2.gz FQEAJINQYLLEDW-RYUDHWBXSA-N 0 3 308.382 -1.113 10 0 DAAEHN O=C(N[C@H]1COC[C@H]1n1ccnn1)[C@@H]1CN2CCN1CCC2 ZINC000408048760 545678696 /nfs/dbraw/zinc/67/86/96/545678696.db2.gz PMKZBNHEZFSLRW-RWMBFGLXSA-N 0 3 306.370 -1.276 10 0 DAAEHN CN(C)C[C@H]1CN(C(=O)CN2CCS(=O)(=O)CC2)CCO1 ZINC000329334462 545719077 /nfs/dbraw/zinc/71/90/77/545719077.db2.gz NZWQVTPLAMPQBN-LBPRGKRZSA-N 0 3 319.427 -1.494 10 0 DAAEHN CN(C)[C@@H]1CN(CCCS(N)(=O)=O)C[C@@H]1n1ccnn1 ZINC000859757900 663913290 /nfs/dbraw/zinc/91/32/90/663913290.db2.gz PLYYQTSILPPAPP-MNOVXSKESA-N 0 3 302.404 -1.256 10 0 DAAEHN CC(C)(C(=O)N1CCN(S(C)(=O)=O)CC1)N1CCNCC1 ZINC000129647115 372787016 /nfs/dbraw/zinc/78/70/16/372787016.db2.gz QHFNOSBRUIPCCM-UHFFFAOYSA-N 0 3 318.443 -1.226 10 0 DAAEHN CS(=O)(=O)N1CCCN(C(=O)[C@H]2CNCCOC2)CC1 ZINC000643627218 372796657 /nfs/dbraw/zinc/79/66/57/372796657.db2.gz ROBFIRKYMCKNKU-NSHDSACASA-N 0 3 305.400 -1.284 10 0 DAAEHN CS(=O)(=O)N1CCC[C@H](NC(=O)[C@@H]2CNCCOC2)C1 ZINC000643659846 372804062 /nfs/dbraw/zinc/80/40/62/372804062.db2.gz ITVUGMJQSKOFGL-MNOVXSKESA-N 0 3 305.400 -1.237 10 0 DAAEHN CN(C)CCN1C[C@H](C(=O)NC[C@H]2CN(C)CCO2)CC1=O ZINC000174391852 373298615 /nfs/dbraw/zinc/29/86/15/373298615.db2.gz IPGODDWLPSNOPJ-OLZOCXBDSA-N 0 3 312.414 -1.157 10 0 DAAEHN CN(C)CCNC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 ZINC000244420242 373321222 /nfs/dbraw/zinc/32/12/22/373321222.db2.gz YTCYSINQSJQZOC-WDEREUQCSA-N 0 3 317.411 -1.300 10 0 DAAEHN O=C(CN1CCCC1)N1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000171340063 373564126 /nfs/dbraw/zinc/56/41/26/373564126.db2.gz QAYYHZVNFFWRGR-LBPRGKRZSA-N 0 3 308.382 -1.111 10 0 DAAEHN O=C(C(CO)NNc1nncc2ccccc21)[C@H](O)[C@@H](O)CO ZINC000022047818 373617006 /nfs/dbraw/zinc/61/70/06/373617006.db2.gz JTXLYEKQSQUJTI-BWPOFIMISA-N 0 3 322.321 -1.535 10 0 DAAEHN CC[C@H](C)[C@H](N)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1 ZINC000181786895 263222420 /nfs/dbraw/zinc/22/24/20/263222420.db2.gz DYVMJQOCOXQGKO-JQWIXIFHSA-N 0 3 309.374 -1.283 10 0 DAAEHN O=C(N[C@H]1COC[C@H]1n1ccnn1)[C@H]1CN2CCN1CCC2 ZINC000408048761 263232310 /nfs/dbraw/zinc/23/23/10/263232310.db2.gz PMKZBNHEZFSLRW-YNEHKIRRSA-N 0 3 306.370 -1.276 10 0 DAAEHN CCS(=O)(=O)NCC(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21 ZINC000408045394 263242845 /nfs/dbraw/zinc/24/28/45/263242845.db2.gz ZINJQHDMXRISOH-WDEREUQCSA-N 0 3 305.400 -1.143 10 0 DAAEHN CN(C)C[C@@H]1CN(CC(=O)N2CCC[C@H](C(N)=O)C2)CCO1 ZINC000105926831 263255936 /nfs/dbraw/zinc/25/59/36/263255936.db2.gz GJTINKCYDKDDLZ-QWHCGFSZSA-N 0 3 312.414 -1.027 10 0 DAAEHN CN(C)C[C@@H]1CN(C(=O)CN2CCS(=O)(=O)CC2)CCO1 ZINC000329334461 263276282 /nfs/dbraw/zinc/27/62/82/263276282.db2.gz NZWQVTPLAMPQBN-GFCCVEGCSA-N 0 3 319.427 -1.494 10 0 DAAEHN CN1CC[C@@H]2OCCN(C(=O)CCCS(N)(=O)=O)[C@@H]2C1 ZINC000908096231 662800023 /nfs/dbraw/zinc/80/00/23/662800023.db2.gz JRGWXJHHTCOTJL-MNOVXSKESA-N 0 3 305.400 -1.013 10 0 DAAEHN CN1CC[C@@H]2OCCN(C(=O)CCCS(N)(=O)=O)[C@H]2C1 ZINC000908096232 662800085 /nfs/dbraw/zinc/80/00/85/662800085.db2.gz JRGWXJHHTCOTJL-QWRGUYRKSA-N 0 3 305.400 -1.013 10 0 DAAEHN C[C@@H](O)CN1CCN(Cc2cn(C)c(=O)n(C)c2=O)C[C@H]1C ZINC000179507074 372934342 /nfs/dbraw/zinc/93/43/42/372934342.db2.gz AIRKJGDJPHMWHI-VXGBXAGGSA-N 0 3 310.398 -1.029 10 0 DAAEHN CN(C)CCN1C[C@H](C(=O)NC[C@H]2CN3CCN2CC3)CC1=O ZINC000178973004 373301446 /nfs/dbraw/zinc/30/14/46/373301446.db2.gz ORUMLBVBJHFDQC-KGLIPLIRSA-N 0 3 323.441 -1.488 10 0 DAAEHN COCCNC(=O)CN1CCN(C(=O)[C@H]2C[C@H](F)CN2)CC1 ZINC000188700145 373305042 /nfs/dbraw/zinc/30/50/42/373305042.db2.gz OZRASSJWVHCQRR-NWDGAFQWSA-N 0 3 316.377 -1.407 10 0 DAAEHN CN(C)CCN1C[C@@H](C(=O)NC[C@H]2CN(C)CCO2)CC1=O ZINC000245456045 373319246 /nfs/dbraw/zinc/31/92/46/373319246.db2.gz IPGODDWLPSNOPJ-STQMWFEESA-N 0 3 312.414 -1.157 10 0 DAAEHN Cn1c(N)c(C(=O)CN2CCN3CCC[C@H]3C2)c(=O)n(C)c1=O ZINC000246715784 373326999 /nfs/dbraw/zinc/32/69/99/373326999.db2.gz USCUHVUEFHTZCZ-JTQLQIEISA-N 0 3 321.381 -1.371 10 0 DAAEHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000152634242 373429280 /nfs/dbraw/zinc/42/92/80/373429280.db2.gz FQEAJINQYLLEDW-VXGBXAGGSA-N 0 3 308.382 -1.113 10 0 DAAEHN NC[C@H]1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)CCO1 ZINC000050350839 183782545 /nfs/dbraw/zinc/78/25/45/183782545.db2.gz DPMYUKVZHGOHPF-VIFPVBQESA-N 0 3 312.413 -1.447 10 0 DAAEHN CS(=O)(=O)NCCN[C@H]1CCCC[C@@H]1NS(C)(=O)=O ZINC000408382809 409390221 /nfs/dbraw/zinc/39/02/21/409390221.db2.gz SUQPUUIBYRVFRY-UWVGGRQHSA-N 0 3 313.445 -1.014 10 0 DAAEHN Cn1cc(CN2CC[C@H]3OCCN(C)[C@@H]3C2)c(=O)n(C)c1=O ZINC000328947444 409416352 /nfs/dbraw/zinc/41/63/52/409416352.db2.gz VTSSVQDDFKNWCR-CHWSQXEVSA-N 0 3 308.382 -1.011 10 0 DAAEHN CNS(=O)(=O)NCC(=O)N1CCO[C@H]2CCN(C)C[C@@H]21 ZINC000408060801 262617712 /nfs/dbraw/zinc/61/77/12/262617712.db2.gz FBDRKHCOYAFOBU-UWVGGRQHSA-N 0 3 306.388 -2.028 10 0 DAAEHN CNS(=O)(=O)NCC(=O)N1CCO[C@@H]2CCN(C)C[C@H]21 ZINC000408060800 262618430 /nfs/dbraw/zinc/61/84/30/262618430.db2.gz FBDRKHCOYAFOBU-NXEZZACHSA-N 0 3 306.388 -2.028 10 0 DAAEHN CS(=O)(=O)NCCN[C@@H]1CCCC[C@@H]1NS(C)(=O)=O ZINC000408382811 263224317 /nfs/dbraw/zinc/22/43/17/263224317.db2.gz SUQPUUIBYRVFRY-ZJUUUORDSA-N 0 3 313.445 -1.014 10 0 DAAEHN CCN1CCN(Cc2nc([C@H]3CNCCN3C)no2)C(=O)C1=O ZINC000263236940 263278066 /nfs/dbraw/zinc/27/80/66/263278066.db2.gz ODORLVXAGGCORU-SNVBAGLBSA-N 0 3 322.369 -1.164 10 0 DAAEHN CCS(=O)(=O)NCC(=O)N1CCO[C@H]2CCN(C)C[C@H]21 ZINC000408045388 263316677 /nfs/dbraw/zinc/31/66/77/263316677.db2.gz ZINJQHDMXRISOH-MNOVXSKESA-N 0 3 305.400 -1.143 10 0 DAAEHN O=C(C[N-]S(=O)(=O)c1cccs1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262256991 545799172 /nfs/dbraw/zinc/79/91/72/545799172.db2.gz LXPDYQOULARDHJ-DTWKUNHWSA-N 0 3 319.408 -1.277 10 0 DAAEHN NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000050027103 571766458 /nfs/dbraw/zinc/76/64/58/571766458.db2.gz NIKBMHGRNAPJFW-DTWKUNHWSA-N 0 3 311.346 -1.888 10 0 endogenous,in-vitro DAAEHN NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000050027103 571766460 /nfs/dbraw/zinc/76/64/60/571766460.db2.gz NIKBMHGRNAPJFW-DTWKUNHWSA-N 0 3 311.346 -1.888 10 0 endogenous,in-vitro DAAEHN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000050027843 571769695 /nfs/dbraw/zinc/76/96/95/571769695.db2.gz NIKBMHGRNAPJFW-BDAKNGLRSA-N 0 3 311.346 -1.888 10 0 endogenous,in-man DAAEHN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000050027843 571769697 /nfs/dbraw/zinc/76/96/97/571769697.db2.gz NIKBMHGRNAPJFW-BDAKNGLRSA-N 0 3 311.346 -1.888 10 0 endogenous,in-man DAAEHN CN(C)[C@@H]1CN(c2cc(=O)n(C)c(=O)n2C)C[C@@H]1n1ccnn1 ZINC000858758387 663910642 /nfs/dbraw/zinc/91/06/42/663910642.db2.gz OYMXMZGEZWWHRQ-MNOVXSKESA-N 0 3 319.369 -1.333 10 0 DAAEHN O=C(CCO)N1CCc2nnc([C@H]3CCN(CCO)C3)n2CC1 ZINC000257188415 372858749 /nfs/dbraw/zinc/85/87/49/372858749.db2.gz FIPXOBVUTFMQRC-LBPRGKRZSA-N 0 3 323.397 -1.173 10 0 DAAEHN O=C(CN1CCCC1)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000171340057 373563873 /nfs/dbraw/zinc/56/38/73/373563873.db2.gz QAYYHZVNFFWRGR-GFCCVEGCSA-N 0 3 308.382 -1.111 10 0 DAAEHN CSCC(=O)N[C@H]1CCN2C(=O)[C@@H]3[C@@H](N)CCN3C(=O)[C@H]12 ZINC000003839663 373693193 /nfs/dbraw/zinc/69/31/93/373693193.db2.gz OTSXXRMGDABPHA-UUTMEEIUSA-N 0 3 312.395 -1.623 10 0 DAAEHN NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000040439709 183067505 /nfs/dbraw/zinc/06/75/05/183067505.db2.gz BNODVYXZAAXSHW-IUCAKERBSA-N 0 3 311.346 -1.888 10 0 endogenous,in-vitro DAAEHN NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000040439709 183067507 /nfs/dbraw/zinc/06/75/07/183067507.db2.gz BNODVYXZAAXSHW-IUCAKERBSA-N 0 3 311.346 -1.888 10 0 endogenous,in-vitro DAAEHN CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCNCC1 ZINC000040860189 183142873 /nfs/dbraw/zinc/14/28/73/183142873.db2.gz LQFQGHURBXIQEN-SNVBAGLBSA-N 0 3 311.429 -1.355 10 0 DAAEHN O=C(NC1CC1)C(=O)N1CCN(C(=O)[C@H]2C[C@H](F)CN2)CC1 ZINC000188388963 263251772 /nfs/dbraw/zinc/25/17/72/263251772.db2.gz HKLJBDIJRJALEI-GXSJLCMTSA-N 0 3 312.345 -1.364 10 0 DAAEHN CCN1CCN(CC(=O)N2CCN3CCC[C@H]3C2)C(=O)C1=O ZINC000195332353 263257323 /nfs/dbraw/zinc/25/73/23/263257323.db2.gz REZJVQAWUSJQHE-LBPRGKRZSA-N 0 3 308.382 -1.016 10 0 DAAEHN CC(C)NC(=O)C(=O)N1CCN(C(=O)[C@H]2C[C@H](F)CN2)CC1 ZINC000188279728 263317430 /nfs/dbraw/zinc/31/74/30/263317430.db2.gz VJSKPMFQEZTEKE-WDEREUQCSA-N 0 3 314.361 -1.118 10 0 DAAEHN CN(C)CCN1C[C@@H](C(=O)NC[C@@H]2CN(C)CCO2)CC1=O ZINC000245456044 263324391 /nfs/dbraw/zinc/32/43/91/263324391.db2.gz IPGODDWLPSNOPJ-QWHCGFSZSA-N 0 3 312.414 -1.157 10 0 DAAEHN Cn1cnc(S(=O)(=O)[N-]CC(=O)N2CC[C@@H]([NH+](C)C)C2)c1 ZINC000151261157 289311159 /nfs/dbraw/zinc/31/11/59/289311159.db2.gz TZGKUULOEOAMLB-SNVBAGLBSA-N 0 3 315.399 -1.139 10 0 DAAEHN CCS(=O)(=O)NCCNC(=O)C(C)(C)N1CCNCC1 ZINC000390177075 336934882 /nfs/dbraw/zinc/93/48/82/336934882.db2.gz BIGOBAOIMCNBNR-UHFFFAOYSA-N 0 3 306.432 -1.274 10 0 DAAEHN CCS(=O)(=O)NCC(=O)N1CCO[C@@H]2CCN(C)C[C@H]21 ZINC000408045385 545675237 /nfs/dbraw/zinc/67/52/37/545675237.db2.gz ZINJQHDMXRISOH-GHMZBOCLSA-N 0 3 305.400 -1.143 10 0 DAAEHN O=C(C[N-]S(=O)(=O)c1cccs1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262257000 545798721 /nfs/dbraw/zinc/79/87/21/545798721.db2.gz LXPDYQOULARDHJ-RKDXNWHRSA-N 0 3 319.408 -1.277 10 0 DAAEHN CN1CC[C@H]2OCCN(C(=O)CCCS(N)(=O)=O)[C@H]2C1 ZINC000908096233 662799846 /nfs/dbraw/zinc/79/98/46/662799846.db2.gz JRGWXJHHTCOTJL-WDEREUQCSA-N 0 3 305.400 -1.013 10 0 DAAEHN CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@H]2CNCCOC2)C1 ZINC000643637908 372799652 /nfs/dbraw/zinc/79/96/52/372799652.db2.gz BTMWRJBIVOJDGU-WDEREUQCSA-N 0 3 305.400 -1.237 10 0 DAAEHN CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CNCCOC2)C1 ZINC000643637905 372799935 /nfs/dbraw/zinc/79/99/35/372799935.db2.gz BTMWRJBIVOJDGU-GHMZBOCLSA-N 0 3 305.400 -1.237 10 0 DAAEHN CS(=O)(=O)N1CCC[C@@H](NC(=O)[C@H]2CNCCOC2)C1 ZINC000643659848 372803603 /nfs/dbraw/zinc/80/36/03/372803603.db2.gz ITVUGMJQSKOFGL-WDEREUQCSA-N 0 3 305.400 -1.237 10 0 DAAEHN C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)NCCCCCCO ZINC000029564470 372858611 /nfs/dbraw/zinc/85/86/11/372858611.db2.gz AEFAYIFOMAOZEA-WDEREUQCSA-N 0 3 316.402 -1.247 10 0 DAAEHN CC[C@@H](O)CN1CCN(Cc2cn(C)c(=O)n(C)c2=O)CC1 ZINC000179560745 372933948 /nfs/dbraw/zinc/93/39/48/372933948.db2.gz QEZINVXEGNNDNA-CYBMUJFWSA-N 0 3 310.398 -1.028 10 0 DAAEHN CN(C)CCN1C[C@H](C(=O)NC[C@@H]2CN(C)CCO2)CC1=O ZINC000174391838 373298998 /nfs/dbraw/zinc/29/89/98/373298998.db2.gz IPGODDWLPSNOPJ-CHWSQXEVSA-N 0 3 312.414 -1.157 10 0 DAAEHN CN1C[C@@H]2CN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)C[C@@H]2C1 ZINC000193658787 373320099 /nfs/dbraw/zinc/32/00/99/373320099.db2.gz APVLZZSEHGVJEH-AOOOYVTPSA-N 0 3 321.381 -1.658 10 0 DAAEHN CN(C)CCNC(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000244420241 373321204 /nfs/dbraw/zinc/32/12/04/373321204.db2.gz YTCYSINQSJQZOC-QWRGUYRKSA-N 0 3 317.411 -1.300 10 0 DAAEHN C[C@H](O)CN1CCN(Cc2cn(C)c(=O)n(C)c2=O)C[C@H]1C ZINC000245684745 373321369 /nfs/dbraw/zinc/32/13/69/373321369.db2.gz AIRKJGDJPHMWHI-NEPJUHHUSA-N 0 3 310.398 -1.029 10 0 DAAEHN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CC[C@@H](N(C)CCO)[C@H]1C ZINC000408124065 409375094 /nfs/dbraw/zinc/37/50/94/409375094.db2.gz MGSYQPZTASNSAY-YXCITZCRSA-N 0 3 313.398 -1.118 10 0 DAAEHN CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CC[C@H](N(C)CCO)[C@H]1C ZINC000347147166 263248218 /nfs/dbraw/zinc/24/82/18/263248218.db2.gz MGSYQPZTASNSAY-RUZUBIRVSA-N 0 3 313.398 -1.118 10 0 DAAEHN CNS(=O)(=O)NCC(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21 ZINC000408060802 263257590 /nfs/dbraw/zinc/25/75/90/263257590.db2.gz FBDRKHCOYAFOBU-VHSXEESVSA-N 0 3 306.388 -2.028 10 0 DAAEHN Cn1cc(CN2CC[C@@H]3OCCN(C)[C@@H]3C2)c(=O)n(C)c1=O ZINC000328947445 263266462 /nfs/dbraw/zinc/26/64/62/263266462.db2.gz VTSSVQDDFKNWCR-OLZOCXBDSA-N 0 3 308.382 -1.011 10 0 DAAEHN CCS(=O)(=O)NCC(=O)N1CCO[C@H]2CCN(C)C[C@@H]21 ZINC000408045391 263310529 /nfs/dbraw/zinc/31/05/29/263310529.db2.gz ZINJQHDMXRISOH-QWRGUYRKSA-N 0 3 305.400 -1.143 10 0 DAAEHN CO[C@@H]1CN[C@H](C(=O)N2CCN(c3cnn(C)c3)C(=O)C2)C1 ZINC000583618306 545671102 /nfs/dbraw/zinc/67/11/02/545671102.db2.gz MEUMYFHLUSHGQQ-RYUDHWBXSA-N 0 3 307.354 -1.028 10 0 DAAEHN NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000050027858 574415177 /nfs/dbraw/zinc/41/51/77/574415177.db2.gz NIKBMHGRNAPJFW-RKDXNWHRSA-N 0 3 311.346 -1.888 10 0 endogenous,in-vitro DAAEHN NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000050027858 574415178 /nfs/dbraw/zinc/41/51/78/574415178.db2.gz NIKBMHGRNAPJFW-RKDXNWHRSA-N 0 3 311.346 -1.888 10 0 endogenous,in-vitro DAAEHN CNS(=O)(=O)CCN1C[C@@H](N(C)C)[C@@H](n2ccnn2)C1 ZINC000888100790 662645875 /nfs/dbraw/zinc/64/58/75/662645875.db2.gz UDOVQRHTWWKMPZ-MNOVXSKESA-N 0 3 302.404 -1.386 10 0 DAAEHN CN1CC[C@H]2OCCN(C(=O)CCCS(N)(=O)=O)[C@@H]2C1 ZINC000908096230 662799744 /nfs/dbraw/zinc/79/97/44/662799744.db2.gz JRGWXJHHTCOTJL-GHMZBOCLSA-N 0 3 305.400 -1.013 10 0 DAAEHN CCN(CC)CC(=O)N1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000236840169 202034532 /nfs/dbraw/zinc/03/45/32/202034532.db2.gz MSKGMWVRPXKBHP-ZDUSSCGKSA-N 0 3 312.414 -1.013 10 0 DAAEHN CS(=O)(=O)N1CCCN(C(=O)[C@@H]2CNCCOC2)CC1 ZINC000643627217 372797806 /nfs/dbraw/zinc/79/78/06/372797806.db2.gz ROBFIRKYMCKNKU-LLVKDONJSA-N 0 3 305.400 -1.284 10 0 DAAEHN O=C(CN1CCCC1)N1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000238100058 372870330 /nfs/dbraw/zinc/87/03/30/372870330.db2.gz VITSBRKHNMPYOS-CYBMUJFWSA-N 0 3 310.398 -1.259 10 0 DAAEHN C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCO ZINC000029555501 372857983 /nfs/dbraw/zinc/85/79/83/372857983.db2.gz AEFAYIFOMAOZEA-QWRGUYRKSA-N 0 3 316.402 -1.247 10 0 DAAEHN CN(C)C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)CCO1 ZINC000116786436 372862465 /nfs/dbraw/zinc/86/24/65/372862465.db2.gz GDQPGAXOYJSDSE-NSHDSACASA-N 0 3 310.354 -1.664 10 0 DAAEHN Cn1cc(CN2CC[C@H]3OCCN(C)[C@H]3C2)c(=O)n(C)c1=O ZINC000328947446 373253467 /nfs/dbraw/zinc/25/34/67/373253467.db2.gz VTSSVQDDFKNWCR-QWHCGFSZSA-N 0 3 308.382 -1.011 10 0 DAAEHN C[C@H](O)CN1CCN(Cc2cn(C)c(=O)n(C)c2=O)C[C@@H]1C ZINC000245684747 373319476 /nfs/dbraw/zinc/31/94/76/373319476.db2.gz AIRKJGDJPHMWHI-RYUDHWBXSA-N 0 3 310.398 -1.029 10 0 DAAEHN O=C(C(CO)NNc1nncc2ccccc21)[C@@H](O)[C@@H](O)CO ZINC000022047827 373615144 /nfs/dbraw/zinc/61/51/44/373615144.db2.gz JTXLYEKQSQUJTI-CWFGHYLDSA-N 0 3 322.321 -1.535 10 0 DAAEHN O=C1[C@@H]2C[C@@H](O)CN2C2(CNC2)C(=O)N1Cc1cccnc1 ZINC000514287967 257215647 /nfs/dbraw/zinc/21/56/47/257215647.db2.gz AHBSYZXZXUWBLR-NEPJUHHUSA-N 0 3 302.334 -1.272 10 0 biogenic,in-vitro DAAEHN [NH3+]Cc1cc(=O)[n-]c(CNS(=O)(=O)N2CCOCC2)n1 ZINC000658408996 409601910 /nfs/dbraw/zinc/60/19/10/409601910.db2.gz TUTQFGUDWMZZIF-UHFFFAOYSA-N 0 3 303.344 -1.693 10 0 DAAEHN CN(C)C[C@H]1CN(CC(=O)N2CCC[C@H](C(N)=O)C2)CCO1 ZINC000105926835 335084689 /nfs/dbraw/zinc/08/46/89/335084689.db2.gz GJTINKCYDKDDLZ-STQMWFEESA-N 0 3 312.414 -1.027 10 0 DAAEHN C[C@H](NC(=O)[C@H]1CN2CCN1CCC2)C(=O)N1CCOCC1 ZINC000408032127 263220996 /nfs/dbraw/zinc/22/09/96/263220996.db2.gz ZYGGUNQWELUIJD-QWHCGFSZSA-N 0 3 310.398 -1.260 10 0 DAAEHN O=C(C[N-]S(=O)(=O)c1cccs1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262256996 263241539 /nfs/dbraw/zinc/24/15/39/263241539.db2.gz LXPDYQOULARDHJ-IUCAKERBSA-N 0 3 319.408 -1.277 10 0 DAAEHN C[C@H](NC(=O)[C@@H]1CN2CCN1CCC2)C(=O)N1CCOCC1 ZINC000408032128 263261932 /nfs/dbraw/zinc/26/19/32/263261932.db2.gz ZYGGUNQWELUIJD-STQMWFEESA-N 0 3 310.398 -1.260 10 0 DAAEHN CN(C)C[C@H]1CN(CC(=O)NCC(=O)N2CCCC2)CCO1 ZINC000105923970 263264217 /nfs/dbraw/zinc/26/42/17/263264217.db2.gz YYYLZJDLRGHMIY-ZDUSSCGKSA-N 0 3 312.414 -1.013 10 0 DAAEHN COC(=O)CN1CCN(C(=O)[C@@H]2CN3CCN2CCC3)CC1 ZINC000408322764 263283185 /nfs/dbraw/zinc/28/31/85/263283185.db2.gz 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