smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CC(=O)N1CCc2onc(C[NH+](C)C)c2C1 ZINC000096084812 185092505 /nfs/dbraw/zinc/09/25/05/185092505.db2.gz VWUNNLOVBBEOHJ-UHFFFAOYSA-N 2 2 266.345 0.183 40 0 CCABLP CN(C)c1cc(N2C[C@H]3OC[C@@H](C[NH+](C)C)[C@H]3C2)nc[nH+]1 ZINC000247963420 352428009 /nfs/dbraw/zinc/42/80/09/352428009.db2.gz FVEZLVRKFLTKLB-JHJVBQTASA-N 2 2 291.399 0.555 40 0 CCABLP CN(C)c1cc(N2C[C@H]3OC[C@@H](C[NH+](C)C)[C@H]3C2)[nH+]cn1 ZINC000247963420 352428011 /nfs/dbraw/zinc/42/80/11/352428011.db2.gz FVEZLVRKFLTKLB-JHJVBQTASA-N 2 2 291.399 0.555 40 0 CCABLP CN(C(=O)/C=C/C[NH+](C)C)[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000585290545 359261526 /nfs/dbraw/zinc/26/15/26/359261526.db2.gz XZDNAPWZZUHFND-AILAAAALSA-N 2 2 292.383 0.524 40 0 CCABLP [NH3+]C[C@H](CO)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000072210335 388959706 /nfs/dbraw/zinc/95/97/06/388959706.db2.gz HJAGJAWCAVQKIM-ZIAGYGMSSA-N 2 2 250.342 0.627 40 0 CCABLP CN(C)C(=O)C[N@@H+]1CCC2(C[NH+](CC3CCOCC3)C2)C1 ZINC000096202640 389051281 /nfs/dbraw/zinc/05/12/81/389051281.db2.gz LNPJQBRFAHPISG-UHFFFAOYSA-N 2 2 295.427 0.509 40 0 CCABLP CN(C)C(=O)C[N@H+]1CCC2(C[NH+](CC3CCOCC3)C2)C1 ZINC000096202640 389051286 /nfs/dbraw/zinc/05/12/86/389051286.db2.gz LNPJQBRFAHPISG-UHFFFAOYSA-N 2 2 295.427 0.509 40 0 CCABLP Cc1[nH+]ccn1-c1cncc([C@H]2CCC[N@@H+]2CC(N)=O)n1 ZINC000072355653 176375179 /nfs/dbraw/zinc/37/51/79/176375179.db2.gz FXGIBKKVPITJBP-GFCCVEGCSA-N 2 2 286.339 0.593 40 0 CCABLP Cc1[nH+]ccn1-c1cncc([C@H]2CCC[N@H+]2CC(N)=O)n1 ZINC000072355653 176375180 /nfs/dbraw/zinc/37/51/80/176375180.db2.gz FXGIBKKVPITJBP-GFCCVEGCSA-N 2 2 286.339 0.593 40 0 CCABLP Cc1cc(NC(=O)NC[C@@H]2C[NH2+]CCCO2)cc[nH+]1 ZINC000333222088 205129168 /nfs/dbraw/zinc/12/91/68/205129168.db2.gz WUVPXMCNJCCRRJ-LBPRGKRZSA-N 2 2 264.329 0.312 40 0 CCABLP O=C1C[C@@H]([NH2+]CCc2c[nH]c[nH+]2)C(=O)N1c1ccccc1 ZINC000105331261 230393727 /nfs/dbraw/zinc/39/37/27/230393727.db2.gz SVTSOEYXMAJPLO-CYBMUJFWSA-N 2 2 284.319 0.874 40 0 CCABLP O=C1C[C@@H]([NH2+]CCc2c[nH+]c[nH]2)C(=O)N1c1ccccc1 ZINC000105331261 230393728 /nfs/dbraw/zinc/39/37/28/230393728.db2.gz SVTSOEYXMAJPLO-CYBMUJFWSA-N 2 2 284.319 0.874 40 0 CCABLP COCCO[C@H]1COCC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000085436034 179063056 /nfs/dbraw/zinc/06/30/56/179063056.db2.gz PPBHCPWIKJRQEH-CQSZACIVSA-N 2 2 272.389 0.444 40 0 biogenic,in-vitro CCABLP COCCO[C@H]1COCC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000085436034 179063057 /nfs/dbraw/zinc/06/30/57/179063057.db2.gz PPBHCPWIKJRQEH-CQSZACIVSA-N 2 2 272.389 0.444 40 0 biogenic,in-vitro CCABLP Nn1cc(C(F)(F)F)cc(Cl)c1=[N+]1CC[NH2+]CC1 ZINC000000157874 347940864 /nfs/dbraw/zinc/94/08/64/347940864.db2.gz SKFFNKCHZIZJSR-UHFFFAOYSA-N 2 2 281.689 0.770 40 0 CCABLP COc1ccccc1[C@@H]1CN(C(=O)C[NH3+])CC[N@@H+]1C ZINC000257284724 190026015 /nfs/dbraw/zinc/02/60/15/190026015.db2.gz PDZGVUYFKCPUTF-LBPRGKRZSA-N 2 2 263.341 0.469 40 0 CCABLP COc1ccccc1[C@@H]1CN(C(=O)C[NH3+])CC[N@H+]1C ZINC000257284724 190026016 /nfs/dbraw/zinc/02/60/16/190026016.db2.gz PDZGVUYFKCPUTF-LBPRGKRZSA-N 2 2 263.341 0.469 40 0 CCABLP COc1cc(NCc2c[nH+]c3n2CC[N@@H+](C)CC3)ncn1 ZINC000096197101 389050416 /nfs/dbraw/zinc/05/04/16/389050416.db2.gz BZFZQOJVWSIIRY-UHFFFAOYSA-N 2 2 288.355 0.782 40 0 CCABLP COc1cc(NCc2c[nH+]c3n2CC[N@H+](C)CC3)ncn1 ZINC000096197101 389050418 /nfs/dbraw/zinc/05/04/18/389050418.db2.gz BZFZQOJVWSIIRY-UHFFFAOYSA-N 2 2 288.355 0.782 40 0 CCABLP OCC[N@@H+]1CCO[C@H]2[C@H]1CC[C@H]2Cn1cc[nH+]c1 ZINC000096250346 389056795 /nfs/dbraw/zinc/05/67/95/389056795.db2.gz PHGYABWWMIDBIO-YNEHKIRRSA-N 2 2 251.330 0.355 40 0 CCABLP OCC[N@H+]1CCO[C@H]2[C@H]1CC[C@H]2Cn1cc[nH+]c1 ZINC000096250346 389056797 /nfs/dbraw/zinc/05/67/97/389056797.db2.gz PHGYABWWMIDBIO-YNEHKIRRSA-N 2 2 251.330 0.355 40 0 CCABLP COc1cc(C[NH2+]CC[NH2+]CCO)cc(OC)c1OC ZINC000022076144 171352313 /nfs/dbraw/zinc/35/23/13/171352313.db2.gz ZWLXQXJQWVUNSJ-UHFFFAOYSA-N 2 2 284.356 0.384 40 0 CCABLP CC(C)CC[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc[nH+]c2)[C@H]1O ZINC000952844835 841564363 /nfs/dbraw/zinc/56/43/63/841564363.db2.gz MPRDVDDNRAFVPI-XGFWRYKXSA-N 2 2 281.356 0.545 40 0 biogenic,in-vitro CCABLP C[C@@H]1CN(c2[nH+]cnc3c2cnn3CC[NH3+])C[C@@H](C)O1 ZINC000096524258 136520884 /nfs/dbraw/zinc/52/08/84/136520884.db2.gz KRXBWQANHDQJPZ-NXEZZACHSA-N 2 2 276.344 0.399 40 0 CCABLP C[NH+](C)CC(=O)N1CCC[C@@H]1c1nccc(C[NH+](C)C)n1 ZINC000257298530 190029410 /nfs/dbraw/zinc/02/94/10/190029410.db2.gz RMCZJQPBUMIXNO-CYBMUJFWSA-N 2 2 291.399 0.763 40 0 CCABLP C[N@H+]1Cc2c[nH+]cn2[C@H](C(=O)NCc2ccco2)C1 ZINC000248131436 352432958 /nfs/dbraw/zinc/43/29/58/352432958.db2.gz NFKWLRCVDCCETP-LBPRGKRZSA-N 2 2 260.297 0.779 40 0 CCABLP C[N@@H+]1Cc2c[nH+]cn2[C@H](C(=O)NCc2ccco2)C1 ZINC000248131436 352432960 /nfs/dbraw/zinc/43/29/60/352432960.db2.gz NFKWLRCVDCCETP-LBPRGKRZSA-N 2 2 260.297 0.779 40 0 CCABLP O=C(Cn1cc[nH+]c1)N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257255130 352551783 /nfs/dbraw/zinc/55/17/83/352551783.db2.gz KGFKOIUZLWBNBA-UMVBOHGHSA-N 2 2 292.383 0.377 40 0 CCABLP CC[N@@H+]1CCC[C@H]1C[NH2+]C[C@@H](O)COC[C@@H]1CCCO1 ZINC000022921080 388799014 /nfs/dbraw/zinc/79/90/14/388799014.db2.gz YRDKALRBQVJZKD-ZNMIVQPWSA-N 2 2 286.416 0.617 40 0 CCABLP CC[N@H+]1CCC[C@H]1C[NH2+]C[C@@H](O)COC[C@@H]1CCCO1 ZINC000022921080 388799016 /nfs/dbraw/zinc/79/90/16/388799016.db2.gz YRDKALRBQVJZKD-ZNMIVQPWSA-N 2 2 286.416 0.617 40 0 CCABLP O=C1[C@@H](C[NH+]2CCOCC2)CCC[C@H]1C[NH+]1CCOCC1 ZINC000016958191 388790840 /nfs/dbraw/zinc/79/08/40/388790840.db2.gz NKTBQZYCBJWBDL-GASCZTMLSA-N 2 2 296.411 0.636 40 0 CCABLP Cn1cc(C[N@@H+]2CCn3cc(C[NH+](C)C)nc3C2)cn1 ZINC000096197148 389050639 /nfs/dbraw/zinc/05/06/39/389050639.db2.gz ILSGGELKAVUKPF-UHFFFAOYSA-N 2 2 274.372 0.694 40 0 CCABLP Cn1cc(C[N@H+]2CCn3cc(C[NH+](C)C)nc3C2)cn1 ZINC000096197148 389050642 /nfs/dbraw/zinc/05/06/42/389050642.db2.gz ILSGGELKAVUKPF-UHFFFAOYSA-N 2 2 274.372 0.694 40 0 CCABLP [NH3+][C@@H](c1nnc(CC[NH+]2CCOCC2)[nH]1)c1ccccc1 ZINC000095533431 185007393 /nfs/dbraw/zinc/00/73/93/185007393.db2.gz OTVBOGBWOCWNEQ-CQSZACIVSA-N 2 2 287.367 0.728 40 0 CCABLP CN(C)C(=O)N1Cc2[nH+]ccn2C[C@H](C[NH+](C)C)C1 ZINC000096059194 282141135 /nfs/dbraw/zinc/14/11/35/282141135.db2.gz YSPOWNFCUAQSJB-NSHDSACASA-N 2 2 265.361 0.558 40 0 CCABLP COCCN1CCO[C@H]2CC[N@H+](Cc3c[nH+]c(C)[nH]3)C[C@@H]21 ZINC000108527344 186221286 /nfs/dbraw/zinc/22/12/86/186221286.db2.gz CARZZXITRAGHFF-GJZGRUSLSA-N 2 2 294.399 0.640 40 0 CCABLP COCCN1CCO[C@H]2CC[N@@H+](Cc3c[nH+]c(C)[nH]3)C[C@@H]21 ZINC000108527344 186221288 /nfs/dbraw/zinc/22/12/88/186221288.db2.gz CARZZXITRAGHFF-GJZGRUSLSA-N 2 2 294.399 0.640 40 0 CCABLP COc1ccc(C[NH2+][C@@H](C)C[C@H]2COCC[NH2+]2)cn1 ZINC000133470331 187686402 /nfs/dbraw/zinc/68/64/02/187686402.db2.gz CGKHEMBCSPCMFO-AAEUAGOBSA-N 2 2 265.357 0.947 40 0 CCABLP [NH3+][C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1[NH+]1CCCC1 ZINC000257339085 190037056 /nfs/dbraw/zinc/03/70/56/190037056.db2.gz ZADFPNSQGYGYTG-MQYQWHSLSA-N 2 2 263.341 0.385 40 0 CCABLP CCOC(=O)[C@@H](C[NH3+])[C@H](C(C)C)[NH+]1CCOCC1 ZINC000072210509 388959711 /nfs/dbraw/zinc/95/97/11/388959711.db2.gz CKHJECARMFVURY-RYUDHWBXSA-N 2 2 258.362 0.481 40 0 CCABLP C[N@H+]1Cc2c[nH+]cn2C[C@H](COCC(=O)N2CCCC2)C1 ZINC000096218452 389054561 /nfs/dbraw/zinc/05/45/61/389054561.db2.gz MVRSJWOGFOCNOH-CYBMUJFWSA-N 2 2 292.383 0.584 40 0 CCABLP C[N@@H+]1Cc2c[nH+]cn2C[C@H](COCC(=O)N2CCCC2)C1 ZINC000096218452 389054566 /nfs/dbraw/zinc/05/45/66/389054566.db2.gz MVRSJWOGFOCNOH-CYBMUJFWSA-N 2 2 292.383 0.584 40 0 CCABLP COc1ccc(C[NH2+]CC[NH2+]C[C@H](C)O)cc1OC ZINC000022074980 262344290 /nfs/dbraw/zinc/34/42/90/262344290.db2.gz VOGXSQSRKXNNHE-NSHDSACASA-N 2 2 268.357 0.764 40 0 CCABLP C[NH+](C)Cc1nnc2n1CC[N@@H+](Cc1cccnc1)CC2 ZINC000096084955 185092325 /nfs/dbraw/zinc/09/23/25/185092325.db2.gz SXPQXRTVFGFEIR-UHFFFAOYSA-N 2 2 286.383 0.793 40 0 CCABLP C[NH+](C)Cc1nnc2n1CC[N@H+](Cc1cccnc1)CC2 ZINC000096084955 185092327 /nfs/dbraw/zinc/09/23/27/185092327.db2.gz SXPQXRTVFGFEIR-UHFFFAOYSA-N 2 2 286.383 0.793 40 0 CCABLP C[NH+](C)C[C@@H]1CN(S(=O)(=O)C2CC2)Cc2c[nH+]cn21 ZINC000248113539 352431658 /nfs/dbraw/zinc/43/16/58/352431658.db2.gz KWQCYOFYFJLHLM-LLVKDONJSA-N 2 2 284.385 0.294 40 0 CCABLP C[NH+](C)C[C@H]1CN(C(=O)Cc2ccccn2)Cc2c[nH+]cn21 ZINC000248147027 352432663 /nfs/dbraw/zinc/43/26/63/352432663.db2.gz WCZUSPAGOCPGSJ-HNNXBMFYSA-N 2 2 299.378 0.966 40 0 CCABLP CN(C)C(=O)C[N@@H+]1CCC2(C[NH+](C[C@@H]3CCOC3)C2)C1 ZINC000096202642 389051449 /nfs/dbraw/zinc/05/14/49/389051449.db2.gz AWSXNHDQDBDGPX-ZDUSSCGKSA-N 2 2 281.400 0.119 40 0 CCABLP CN(C)C(=O)C[N@H+]1CCC2(C[NH+](C[C@@H]3CCOC3)C2)C1 ZINC000096202642 389051451 /nfs/dbraw/zinc/05/14/51/389051451.db2.gz AWSXNHDQDBDGPX-ZDUSSCGKSA-N 2 2 281.400 0.119 40 0 CCABLP C[C@@H]1CN(c2[nH+]cnc3c2cnn3CC[NH3+])C[C@H](C)O1 ZINC000096524256 136521084 /nfs/dbraw/zinc/52/10/84/136521084.db2.gz KRXBWQANHDQJPZ-AOOOYVTPSA-N 2 2 276.344 0.399 40 0 CCABLP OCC[NH2+][C@@H]1CC[N@H+](Cc2cccc(F)c2)C[C@H]1O ZINC000019293880 348058830 /nfs/dbraw/zinc/05/88/30/348058830.db2.gz MPOKUXWSCUJECE-ZIAGYGMSSA-N 2 2 268.332 0.343 40 0 CCABLP OCC[NH2+][C@@H]1CC[N@@H+](Cc2cccc(F)c2)C[C@H]1O ZINC000019293880 348058831 /nfs/dbraw/zinc/05/88/31/348058831.db2.gz MPOKUXWSCUJECE-ZIAGYGMSSA-N 2 2 268.332 0.343 40 0 CCABLP CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@H]1[NH3+] ZINC000022861176 348083756 /nfs/dbraw/zinc/08/37/56/348083756.db2.gz AIOJNMKYPYMIQY-DHRKEOQWSA-N 2 2 280.324 0.127 40 0 CCABLP O[C@@H](COc1ccccc1)C[N@@H+]1CCC[NH2+]CC1 ZINC000064875951 348705808 /nfs/dbraw/zinc/70/58/08/348705808.db2.gz YLOVPWSKOYCSAW-CYBMUJFWSA-N 2 2 250.342 0.722 40 0 CCABLP O[C@@H](COc1ccccc1)C[N@H+]1CCC[NH2+]CC1 ZINC000064875951 348705811 /nfs/dbraw/zinc/70/58/11/348705811.db2.gz YLOVPWSKOYCSAW-CYBMUJFWSA-N 2 2 250.342 0.722 40 0 CCABLP COCC(=O)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCCC1 ZINC000067870737 348788685 /nfs/dbraw/zinc/78/86/85/348788685.db2.gz OWTUSPKSCZXGFP-SOUVJXGZSA-N 2 2 295.427 0.555 40 0 biogenic,in-vitro CCABLP COCC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCCC1 ZINC000067870737 348788686 /nfs/dbraw/zinc/78/86/86/348788686.db2.gz OWTUSPKSCZXGFP-SOUVJXGZSA-N 2 2 295.427 0.555 40 0 biogenic,in-vitro CCABLP CCOc1ccc(C[NH2+]CC[NH2+]CCO)cc1OC ZINC000022075999 171352051 /nfs/dbraw/zinc/35/20/51/171352051.db2.gz RCCGFXYCCWFPAB-UHFFFAOYSA-N 2 2 268.357 0.765 40 0 CCABLP NC(=O)C[N@@H+]1CCC[C@@H](c2cccc(-n3cc[nH+]c3)n2)C1 ZINC000072355642 176374831 /nfs/dbraw/zinc/37/48/31/176374831.db2.gz DNXNWNJZIFKOOU-GFCCVEGCSA-N 2 2 285.351 0.932 40 0 CCABLP NC(=O)C[N@H+]1CCC[C@@H](c2cccc(-n3cc[nH+]c3)n2)C1 ZINC000072355642 176374832 /nfs/dbraw/zinc/37/48/32/176374832.db2.gz DNXNWNJZIFKOOU-GFCCVEGCSA-N 2 2 285.351 0.932 40 0 CCABLP CC(C)[C@@H]([NH3+])c1nnc(CC[NH+]2CCOCC2)[nH]1 ZINC000095534749 185005924 /nfs/dbraw/zinc/00/59/24/185005924.db2.gz ONQIPEPULBSAOU-LLVKDONJSA-N 2 2 253.350 0.335 40 0 CCABLP C[C@H]([NH3+])C(=O)COC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000064219393 348697653 /nfs/dbraw/zinc/69/76/53/348697653.db2.gz QHLQKVBORXASFF-ONGXEEELSA-N 2 2 250.298 0.016 40 0 CCABLP C[NH+](C)C[C@@H]1CN(C(=O)Cc2ccccn2)Cc2c[nH+]cn21 ZINC000248147029 352432560 /nfs/dbraw/zinc/43/25/60/352432560.db2.gz WCZUSPAGOCPGSJ-OAHLLOKOSA-N 2 2 299.378 0.966 40 0 CCABLP CCC[N@H+](Cc1[nH]c(CC)[nH+]c1C)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290314 359262227 /nfs/dbraw/zinc/26/22/27/359262227.db2.gz BLOFPTOOVVYVOE-NFAWXSAZSA-N 2 2 297.399 0.613 40 0 CCABLP CCC[N@@H+](Cc1[nH]c(CC)[nH+]c1C)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290314 359262232 /nfs/dbraw/zinc/26/22/32/359262232.db2.gz BLOFPTOOVVYVOE-NFAWXSAZSA-N 2 2 297.399 0.613 40 0 CCABLP Cc1cc(NC(=O)NC[C@H]2C[NH2+]CCCO2)cc[nH+]1 ZINC000333222087 205129842 /nfs/dbraw/zinc/12/98/42/205129842.db2.gz WUVPXMCNJCCRRJ-GFCCVEGCSA-N 2 2 264.329 0.312 40 0 CCABLP COCC[NH2+][C@@H]1CC[N@H+](Cc2cccc(F)c2)C[C@H]1O ZINC000036739946 348169289 /nfs/dbraw/zinc/16/92/89/348169289.db2.gz AJQVFCJDHYAUEP-HUUCEWRRSA-N 2 2 282.359 0.997 40 0 CCABLP COCC[NH2+][C@@H]1CC[N@@H+](Cc2cccc(F)c2)C[C@H]1O ZINC000036739946 348169292 /nfs/dbraw/zinc/16/92/92/348169292.db2.gz AJQVFCJDHYAUEP-HUUCEWRRSA-N 2 2 282.359 0.997 40 0 CCABLP COCC[NH2+][C@@H]1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1O ZINC000036739944 348169371 /nfs/dbraw/zinc/16/93/71/348169371.db2.gz AQNYOCFRFFPJNY-HUUCEWRRSA-N 2 2 282.359 0.997 40 0 CCABLP COCC[NH2+][C@@H]1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1O ZINC000036739944 348169374 /nfs/dbraw/zinc/16/93/74/348169374.db2.gz AQNYOCFRFFPJNY-HUUCEWRRSA-N 2 2 282.359 0.997 40 0 CCABLP Cc1c[nH]c([C@H]2COCCN2C(=O)C2([NH3+])CCCC2)[nH+]1 ZINC000257274846 190024638 /nfs/dbraw/zinc/02/46/38/190024638.db2.gz NMWMLVRXPIFADM-LLVKDONJSA-N 2 2 278.356 0.890 40 0 CCABLP O=C(Cn1cc[nH+]c1)N[C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257230879 190016021 /nfs/dbraw/zinc/01/60/21/190016021.db2.gz GEIHHQWGQRDVDP-YRGRVCCFSA-N 2 2 289.339 0.351 40 0 CCABLP Nc1nc2c(c(N)[nH+]1)C[C@@]1(CC[N@H+](Cc3ccncc3)C1)O2 ZINC000257322933 190034469 /nfs/dbraw/zinc/03/44/69/190034469.db2.gz WIBVFLWYMANCDN-OAHLLOKOSA-N 2 2 298.350 0.616 40 0 CCABLP Nc1nc2c(c(N)[nH+]1)C[C@@]1(CC[N@@H+](Cc3ccncc3)C1)O2 ZINC000257322933 190034470 /nfs/dbraw/zinc/03/44/70/190034470.db2.gz WIBVFLWYMANCDN-OAHLLOKOSA-N 2 2 298.350 0.616 40 0 CCABLP CCOC(=O)[C@@H](C[NH3+])C1([NH+]2CCOCC2)CCCC1 ZINC000072210402 388959798 /nfs/dbraw/zinc/95/97/98/388959798.db2.gz UTAFFZHWTSFPAW-GFCCVEGCSA-N 2 2 270.373 0.769 40 0 CCABLP COCC[N@@H+]1CCO[C@@H]2C[NH+](Cc3ccccn3)C[C@@H]2C1 ZINC000096107977 185100099 /nfs/dbraw/zinc/10/00/99/185100099.db2.gz GJSMPDAYYWTZSV-GOEBONIOSA-N 2 2 291.395 0.861 40 0 CCABLP COCC[N@H+]1CCO[C@@H]2C[NH+](Cc3ccccn3)C[C@@H]2C1 ZINC000096107977 185100101 /nfs/dbraw/zinc/10/01/01/185100101.db2.gz GJSMPDAYYWTZSV-GOEBONIOSA-N 2 2 291.395 0.861 40 0 CCABLP COCC[NH+]1CCO[C@@H]2C[N@H+](Cc3ccccn3)C[C@@H]2C1 ZINC000096107977 185100103 /nfs/dbraw/zinc/10/01/03/185100103.db2.gz GJSMPDAYYWTZSV-GOEBONIOSA-N 2 2 291.395 0.861 40 0 CCABLP COCC[NH+]1CCO[C@@H]2C[N@@H+](Cc3ccccn3)C[C@@H]2C1 ZINC000096107977 185100104 /nfs/dbraw/zinc/10/01/04/185100104.db2.gz GJSMPDAYYWTZSV-GOEBONIOSA-N 2 2 291.395 0.861 40 0 CCABLP O[C@H](COc1ccccc1)C[N@@H+]1CCC[NH2+]CC1 ZINC000064875953 348706151 /nfs/dbraw/zinc/70/61/51/348706151.db2.gz YLOVPWSKOYCSAW-ZDUSSCGKSA-N 2 2 250.342 0.722 40 0 CCABLP O[C@H](COc1ccccc1)C[N@H+]1CCC[NH2+]CC1 ZINC000064875953 348706154 /nfs/dbraw/zinc/70/61/54/348706154.db2.gz YLOVPWSKOYCSAW-ZDUSSCGKSA-N 2 2 250.342 0.722 40 0 CCABLP Cc1cc(C[NH2+]CCC[NH+]2CCOCC2)n(C)n1 ZINC000089182592 179746364 /nfs/dbraw/zinc/74/63/64/179746364.db2.gz DUZISNAHDRHYBF-UHFFFAOYSA-N 2 2 252.362 0.540 40 0 CCABLP COc1cccc(O[C@@H]2C[C@@H]([NH3+])[C@H]([NH+]3CCCC3)[C@H]2O)c1 ZINC000257328616 190034541 /nfs/dbraw/zinc/03/45/41/190034541.db2.gz XGLARZWEWWYPKP-WCVJEAGWSA-N 2 2 292.379 0.999 40 0 CCABLP CN(C)C(=O)C[N@@H+]1CCC2(C[NH+](C[C@H]3CCOC3)C2)C1 ZINC000096202643 389051484 /nfs/dbraw/zinc/05/14/84/389051484.db2.gz AWSXNHDQDBDGPX-CYBMUJFWSA-N 2 2 281.400 0.119 40 0 CCABLP CN(C)C(=O)C[N@H+]1CCC2(C[NH+](C[C@H]3CCOC3)C2)C1 ZINC000096202643 389051489 /nfs/dbraw/zinc/05/14/89/389051489.db2.gz AWSXNHDQDBDGPX-CYBMUJFWSA-N 2 2 281.400 0.119 40 0 CCABLP COCC[N@@H+]1CC[C@@H]2C[NH+](Cc3nccn3C)C[C@@H]2C1 ZINC000096246089 389056234 /nfs/dbraw/zinc/05/62/34/389056234.db2.gz RFNVIJXIALVZJD-KGLIPLIRSA-N 2 2 278.400 0.820 40 0 CCABLP COCC[N@H+]1CC[C@@H]2C[NH+](Cc3nccn3C)C[C@@H]2C1 ZINC000096246089 389056239 /nfs/dbraw/zinc/05/62/39/389056239.db2.gz RFNVIJXIALVZJD-KGLIPLIRSA-N 2 2 278.400 0.820 40 0 CCABLP COCC[NH+]1CC[C@@H]2C[N@H+](Cc3nccn3C)C[C@@H]2C1 ZINC000096246089 389056244 /nfs/dbraw/zinc/05/62/44/389056244.db2.gz RFNVIJXIALVZJD-KGLIPLIRSA-N 2 2 278.400 0.820 40 0 CCABLP COCC[NH+]1CC[C@@H]2C[N@@H+](Cc3nccn3C)C[C@@H]2C1 ZINC000096246089 389056248 /nfs/dbraw/zinc/05/62/48/389056248.db2.gz RFNVIJXIALVZJD-KGLIPLIRSA-N 2 2 278.400 0.820 40 0 CCABLP [NH3+][C@H](c1nnc(CC[NH+]2CCOCC2)[nH]1)c1ccccc1 ZINC000095533430 389042632 /nfs/dbraw/zinc/04/26/32/389042632.db2.gz OTVBOGBWOCWNEQ-AWEZNQCLSA-N 2 2 287.367 0.728 40 0 CCABLP O[C@@H]1CCCC[C@H]1[NH2+]CC[NH2+][C@@H]1CCCC[C@@H]1O ZINC000022584133 171392286 /nfs/dbraw/zinc/39/22/86/171392286.db2.gz ZVJVIJLBSOROFT-SYQHCUMBSA-N 2 2 256.390 0.773 40 0 CCABLP C[NH+](C)CC(=O)N1CCc2onc(Cn3cc[nH+]c3)c2C1 ZINC000096084856 185092641 /nfs/dbraw/zinc/09/26/41/185092641.db2.gz PMKOTSBQGGTNDI-UHFFFAOYSA-N 2 2 289.339 0.366 40 0 CCABLP Cc1cnn(C)c1C[NH2+]CCC[NH+]1CCOCC1 ZINC000256054509 190005545 /nfs/dbraw/zinc/00/55/45/190005545.db2.gz WPTVVMHWTIFCEJ-UHFFFAOYSA-N 2 2 252.362 0.540 40 0 CCABLP O=C1[C@@H](C[NH+]2CCOCC2)CC[C@H]1C[NH+]1CCOCC1 ZINC000017300672 388790749 /nfs/dbraw/zinc/79/07/49/388790749.db2.gz FGJDJQZYWYTSJE-OKILXGFUSA-N 2 2 282.384 0.246 40 0 CCABLP CCOC(=O)[C@H](C[NH3+])[C@@](C)(CC)[NH+]1CCOCC1 ZINC000072210443 388960123 /nfs/dbraw/zinc/96/01/23/388960123.db2.gz RDXLJGOSDRQMHO-WCQYABFASA-N 2 2 258.362 0.625 40 0 CCABLP c1ccc(NC[C@H]2CO[C@@]3(C2)C[NH2+]CCOC3)[nH+]c1 ZINC000096240669 389055190 /nfs/dbraw/zinc/05/51/90/389055190.db2.gz ITBFLGIOFHPMNO-JSGCOSHPSA-N 2 2 263.341 0.889 40 0 CCABLP C[NH+](C)CCNC(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000022513604 171389268 /nfs/dbraw/zinc/38/92/68/171389268.db2.gz ZSBUJJAPMYVXNJ-UHFFFAOYSA-N 2 2 291.395 0.810 40 0 CCABLP O=C1c2ccccc2C(=O)N1CCC[N@@H+]1CCC[NH2+]CC1 ZINC000044367792 175168096 /nfs/dbraw/zinc/16/80/96/175168096.db2.gz QIXVAYRYRYUJDP-UHFFFAOYSA-N 2 2 287.363 0.968 40 0 CCABLP O=C1c2ccccc2C(=O)N1CCC[N@H+]1CCC[NH2+]CC1 ZINC000044367792 175168098 /nfs/dbraw/zinc/16/80/98/175168098.db2.gz QIXVAYRYRYUJDP-UHFFFAOYSA-N 2 2 287.363 0.968 40 0 CCABLP CCOc1cc(C[NH2+]CC[NH2+]CCO)ccc1OC ZINC000022076062 171352255 /nfs/dbraw/zinc/35/22/55/171352255.db2.gz XHXVRGNIQFNNKK-UHFFFAOYSA-N 2 2 268.357 0.765 40 0 CCABLP C(C[NH+]1CCOCC1)N1CC[NH2+][C@H]2CCCC[C@@H]21 ZINC000225711744 333182264 /nfs/dbraw/zinc/18/22/64/333182264.db2.gz BSDCLFBMYRIFAH-KBPBESRZSA-N 2 2 253.390 0.535 40 0 CCABLP C([C@H]1CC[C@@H](C[NH+]2CCOCC2)O1)[NH+]1CCOCC1 ZINC000017300668 348053622 /nfs/dbraw/zinc/05/36/22/348053622.db2.gz XHDXKSCPCWEIEC-OKILXGFUSA-N 2 2 270.373 0.198 40 0 CCABLP O[C@@H](COc1ccc(F)cc1)C[N@@H+]1CCC[NH2+]CC1 ZINC000064875895 348706083 /nfs/dbraw/zinc/70/60/83/348706083.db2.gz IWPYHWKIAOZPOF-CYBMUJFWSA-N 2 2 268.332 0.861 40 0 CCABLP O[C@@H](COc1ccc(F)cc1)C[N@H+]1CCC[NH2+]CC1 ZINC000064875895 348706085 /nfs/dbraw/zinc/70/60/85/348706085.db2.gz IWPYHWKIAOZPOF-CYBMUJFWSA-N 2 2 268.332 0.861 40 0 CCABLP CC[NH+](CC)C[C@H]1Cn2cc[nH+]c2CN(C(N)=O)C1 ZINC000096188307 389048431 /nfs/dbraw/zinc/04/84/31/389048431.db2.gz IOWBEXWCCCJLRM-NSHDSACASA-N 2 2 265.361 0.735 40 0 CCABLP Cn1cc(CN2Cc3[nH+]ccn3C[C@H](C[NH+](C)C)C2)cn1 ZINC000096059173 276770000 /nfs/dbraw/zinc/77/00/00/276770000.db2.gz BSMYYCZMIIYUFQ-CQSZACIVSA-N 2 2 288.399 0.810 40 0 CCABLP C[NH+](C)CCN[C@@H]1CC[N@H+](Cc2ccccc2F)C[C@H]1O ZINC000019582957 348066073 /nfs/dbraw/zinc/06/60/73/348066073.db2.gz CPHONEXGHMIJDJ-HZPDHXFCSA-N 2 2 295.402 0.912 40 0 CCABLP C[NH+](C)CCN[C@@H]1CC[N@@H+](Cc2ccccc2F)C[C@H]1O ZINC000019582957 348066074 /nfs/dbraw/zinc/06/60/74/348066074.db2.gz CPHONEXGHMIJDJ-HZPDHXFCSA-N 2 2 295.402 0.912 40 0 CCABLP Cn1cc(C[N@H+]2C[C@H]3[C@@H](C2)COC[C@H]3[NH+](C)C)cn1 ZINC000248021822 352430358 /nfs/dbraw/zinc/43/03/58/352430358.db2.gz RKGXACZHTMUSSY-MELADBBJSA-N 2 2 264.373 0.429 40 0 CCABLP Cn1cc(C[N@@H+]2C[C@H]3[C@@H](C2)COC[C@H]3[NH+](C)C)cn1 ZINC000248021822 352430362 /nfs/dbraw/zinc/43/03/62/352430362.db2.gz RKGXACZHTMUSSY-MELADBBJSA-N 2 2 264.373 0.429 40 0 CCABLP CCc1[nH]c(C[N@@H+]2CCC[C@](O)(CCC(N)=O)C2)c(C)[nH+]1 ZINC000585278848 359259302 /nfs/dbraw/zinc/25/93/02/359259302.db2.gz VZHLMXKPOQXJMV-HNNXBMFYSA-N 2 2 294.399 0.873 40 0 CCABLP CCc1[nH]c(C[N@H+]2CCC[C@](O)(CCC(N)=O)C2)c(C)[nH+]1 ZINC000585278848 359259305 /nfs/dbraw/zinc/25/93/05/359259305.db2.gz VZHLMXKPOQXJMV-HNNXBMFYSA-N 2 2 294.399 0.873 40 0 CCABLP [NH3+][C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1[NH+]1CCCCC1 ZINC000257210573 190012473 /nfs/dbraw/zinc/01/24/73/190012473.db2.gz BVFKFYUFQNKYRL-KBXIAJHMSA-N 2 2 277.368 0.775 40 0 CCABLP CCOC(=O)[C@@H](C[NH3+])[C@@H](C(C)C)[NH+]1CCOCC1 ZINC000072210507 388959443 /nfs/dbraw/zinc/95/94/43/388959443.db2.gz CKHJECARMFVURY-NWDGAFQWSA-N 2 2 258.362 0.481 40 0 CCABLP [NH3+][C@@H]1CC[C@H](O)[C@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1 ZINC000257226593 389269710 /nfs/dbraw/zinc/26/97/10/389269710.db2.gz FLGYVAZGELHGPP-QPSCCSFWSA-N 2 2 262.353 0.256 40 0 CCABLP [NH3+][C@@H]1CC[C@H](O)[C@H](O)[C@H]1[N@H+]1CCc2ccccc2C1 ZINC000257226593 389269712 /nfs/dbraw/zinc/26/97/12/389269712.db2.gz FLGYVAZGELHGPP-QPSCCSFWSA-N 2 2 262.353 0.256 40 0 CCABLP C[N@@H+]1CCCN(c2cc(-n3cccn3)nc(N)[nH+]2)CC1 ZINC000271334179 389442812 /nfs/dbraw/zinc/44/28/12/389442812.db2.gz SAUQJQQOFLAIKJ-UHFFFAOYSA-N 2 2 273.344 0.386 40 0 CCABLP C[N@H+]1CCCN(c2cc(-n3cccn3)nc(N)[nH+]2)CC1 ZINC000271334179 389442816 /nfs/dbraw/zinc/44/28/16/389442816.db2.gz SAUQJQQOFLAIKJ-UHFFFAOYSA-N 2 2 273.344 0.386 40 0 CCABLP CNC(=O)[C@H]1C[N@@H+](C(C)C)CCN1Cc1[nH+]ccn1C ZINC000248118789 334295060 /nfs/dbraw/zinc/29/50/60/334295060.db2.gz JJCDULBTGPFNBC-GFCCVEGCSA-N 2 2 279.388 0.061 40 0 CCABLP CNC(=O)[C@H]1C[N@H+](C(C)C)CCN1Cc1[nH+]ccn1C ZINC000248118789 334295061 /nfs/dbraw/zinc/29/50/61/334295061.db2.gz JJCDULBTGPFNBC-GFCCVEGCSA-N 2 2 279.388 0.061 40 0 CCABLP Cn1nnc2c1CC[NH2+][C@@H]2COCC[NH+]1CCCC1 ZINC000306131725 354173012 /nfs/dbraw/zinc/17/30/12/354173012.db2.gz KNVYXMOOSFCLOZ-LLVKDONJSA-N 2 2 265.361 0.114 40 0 CCABLP O[C@@H]1[C@@H]([NH+]2CCCCC2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]CC1CC1 ZINC000012529607 388785888 /nfs/dbraw/zinc/78/58/88/388785888.db2.gz PHRFVNFUYDVNGR-ARILJUKYSA-N 2 2 282.384 0.325 40 0 biogenic,in-vitro CCABLP CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@@H]1[NH3+] ZINC000022861173 327931565 /nfs/dbraw/zinc/93/15/65/327931565.db2.gz AIOJNMKYPYMIQY-GAURVVSWSA-N 2 2 280.324 0.127 40 0 CCABLP O=C(CCCn1cc[nH+]c1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257344993 190037492 /nfs/dbraw/zinc/03/74/92/190037492.db2.gz ZZMOMTHNKHIVNX-ZIAGYGMSSA-N 2 2 292.383 0.331 40 0 CCABLP O=C1[C@H](C[NH+]2CCOCC2)CC[C@H]1C[NH+]1CCOCC1 ZINC000031924362 296428446 /nfs/dbraw/zinc/42/84/46/296428446.db2.gz FGJDJQZYWYTSJE-KBPBESRZSA-N 2 2 282.384 0.246 40 0 CCABLP Cn1ccnc1C(=O)NCc1c[nH+]c2n1CC[N@@H+](C)CC2 ZINC000096197084 389050071 /nfs/dbraw/zinc/05/00/71/389050071.db2.gz DNJKBMQSMURYDB-UHFFFAOYSA-N 2 2 288.355 0.035 40 0 CCABLP Cn1ccnc1C(=O)NCc1c[nH+]c2n1CC[N@H+](C)CC2 ZINC000096197084 389050074 /nfs/dbraw/zinc/05/00/74/389050074.db2.gz DNJKBMQSMURYDB-UHFFFAOYSA-N 2 2 288.355 0.035 40 0 CCABLP Cc1c[nH+]c(N)c(C(=O)C2CCN(C(=O)CC[NH3+])CC2)c1 ZINC000072373413 176384573 /nfs/dbraw/zinc/38/45/73/176384573.db2.gz RTMOPVLHNXGQFI-UHFFFAOYSA-N 2 2 290.367 0.742 40 0 CCABLP COc1ccc(C[NH2+][C@H](C)C[C@@H]2COCC[NH2+]2)cn1 ZINC000133470152 617259989 /nfs/dbraw/zinc/25/99/89/617259989.db2.gz CGKHEMBCSPCMFO-DGCLKSJQSA-N 2 2 265.357 0.947 40 0 CCABLP O[C@H](COc1ccc(F)cc1)C[N@@H+]1CCC[NH2+]CC1 ZINC000064875897 348706234 /nfs/dbraw/zinc/70/62/34/348706234.db2.gz IWPYHWKIAOZPOF-ZDUSSCGKSA-N 2 2 268.332 0.861 40 0 CCABLP O[C@H](COc1ccc(F)cc1)C[N@H+]1CCC[NH2+]CC1 ZINC000064875897 348706237 /nfs/dbraw/zinc/70/62/37/348706237.db2.gz IWPYHWKIAOZPOF-ZDUSSCGKSA-N 2 2 268.332 0.861 40 0 CCABLP Cc1[nH+]ccn1-c1cncc([C@@H]2CCC[N@@H+]2CC(N)=O)n1 ZINC000072355652 348921370 /nfs/dbraw/zinc/92/13/70/348921370.db2.gz FXGIBKKVPITJBP-LBPRGKRZSA-N 2 2 286.339 0.593 40 0 CCABLP Cc1[nH+]ccn1-c1cncc([C@@H]2CCC[N@H+]2CC(N)=O)n1 ZINC000072355652 348921373 /nfs/dbraw/zinc/92/13/73/348921373.db2.gz FXGIBKKVPITJBP-LBPRGKRZSA-N 2 2 286.339 0.593 40 0 CCABLP [NH3+]CCNc1[nH+]ncc(N2CCOCC2)c1Cl ZINC000217514461 283440402 /nfs/dbraw/zinc/44/04/02/283440402.db2.gz BWJWEFHBVULMHA-UHFFFAOYSA-N 2 2 257.725 0.337 40 0 CCABLP CN(C)C(=O)[C@@H]1C[N@H+](CC2CCOCC2)Cc2c[nH+]cn21 ZINC000247955855 389243191 /nfs/dbraw/zinc/24/31/91/389243191.db2.gz CTTQSSRFTFGBNF-AWEZNQCLSA-N 2 2 292.383 0.755 40 0 CCABLP CN(C)C(=O)[C@@H]1C[N@@H+](CC2CCOCC2)Cc2c[nH+]cn21 ZINC000247955855 389243194 /nfs/dbraw/zinc/24/31/94/389243194.db2.gz CTTQSSRFTFGBNF-AWEZNQCLSA-N 2 2 292.383 0.755 40 0 CCABLP NC(=O)C[N@@H+]1CCC[C@@H](c2nccnc2-n2cc[nH+]c2)C1 ZINC000072367824 176382901 /nfs/dbraw/zinc/38/29/01/176382901.db2.gz FUHVQDTZMNHIJQ-LLVKDONJSA-N 2 2 286.339 0.327 40 0 CCABLP NC(=O)C[N@H+]1CCC[C@@H](c2nccnc2-n2cc[nH+]c2)C1 ZINC000072367824 176382903 /nfs/dbraw/zinc/38/29/03/176382903.db2.gz FUHVQDTZMNHIJQ-LLVKDONJSA-N 2 2 286.339 0.327 40 0 CCABLP C[N@@H+]1CCN2[C@H](C[NH+](Cc3ccccc3)C[C@@]2(C)CO)C1 ZINC000253403602 277115851 /nfs/dbraw/zinc/11/58/51/277115851.db2.gz QEVFLPYCTMALKI-IRXDYDNUSA-N 2 2 289.423 0.869 40 0 biogenic,in-vitro CCABLP C[N@H+]1CCN2[C@H](C[NH+](Cc3ccccc3)C[C@@]2(C)CO)C1 ZINC000253403602 277115853 /nfs/dbraw/zinc/11/58/53/277115853.db2.gz QEVFLPYCTMALKI-IRXDYDNUSA-N 2 2 289.423 0.869 40 0 biogenic,in-vitro CCABLP C[NH+]1CCN2[C@@H](C1)C[N@H+](Cc1ccccc1)C[C@@]2(C)CO ZINC000253403602 277115854 /nfs/dbraw/zinc/11/58/54/277115854.db2.gz QEVFLPYCTMALKI-IRXDYDNUSA-N 2 2 289.423 0.869 40 0 biogenic,in-vitro CCABLP C[NH+]1CCN2[C@@H](C1)C[N@@H+](Cc1ccccc1)C[C@@]2(C)CO ZINC000253403602 277115855 /nfs/dbraw/zinc/11/58/55/277115855.db2.gz QEVFLPYCTMALKI-IRXDYDNUSA-N 2 2 289.423 0.869 40 0 biogenic,in-vitro CCABLP COc1ccc(C[NH2+][C@@H](C)C[C@@H]2COCC[NH2+]2)cn1 ZINC000133469937 617258949 /nfs/dbraw/zinc/25/89/49/617258949.db2.gz CGKHEMBCSPCMFO-WCQYABFASA-N 2 2 265.357 0.947 40 0 CCABLP CCOC(=O)[C@H](C[NH3+])[C@](C)(CC)[NH+]1CCOCC1 ZINC000072210442 388959989 /nfs/dbraw/zinc/95/99/89/388959989.db2.gz RDXLJGOSDRQMHO-AAEUAGOBSA-N 2 2 258.362 0.625 40 0 CCABLP CC[NH+](CC)C[C@@H]1Cn2cc[nH+]c2CN(C(N)=O)C1 ZINC000096188306 389048354 /nfs/dbraw/zinc/04/83/54/389048354.db2.gz IOWBEXWCCCJLRM-LLVKDONJSA-N 2 2 265.361 0.735 40 0 CCABLP OCC[N@@H+]1CCO[C@@H]2[C@@H](Cn3cc[nH+]c3)CC[C@H]21 ZINC000096250347 389057039 /nfs/dbraw/zinc/05/70/39/389057039.db2.gz PHGYABWWMIDBIO-JHJVBQTASA-N 2 2 251.330 0.355 40 0 CCABLP OCC[N@H+]1CCO[C@@H]2[C@@H](Cn3cc[nH+]c3)CC[C@H]21 ZINC000096250347 389057041 /nfs/dbraw/zinc/05/70/41/389057041.db2.gz PHGYABWWMIDBIO-JHJVBQTASA-N 2 2 251.330 0.355 40 0 CCABLP CCCS(=O)(=O)N1Cc2c[nH+]cn2[C@H](C[NH+](C)C)C1 ZINC000248154550 276020186 /nfs/dbraw/zinc/02/01/86/276020186.db2.gz YSZVXKBGBUSVCK-GFCCVEGCSA-N 2 2 286.401 0.541 40 0 CCABLP [NH3+]CCc1cc(N2CCOCC2)nc(NC2CC2)[nH+]1 ZINC000019291960 348059044 /nfs/dbraw/zinc/05/90/44/348059044.db2.gz ATGPNRDUAROLHZ-UHFFFAOYSA-N 2 2 263.345 0.389 40 0 CCABLP COc1ccccc1[C@H]1CN(C(=O)C[NH3+])CC[N@@H+]1C ZINC000257284723 352552859 /nfs/dbraw/zinc/55/28/59/352552859.db2.gz PDZGVUYFKCPUTF-GFCCVEGCSA-N 2 2 263.341 0.469 40 0 CCABLP COc1ccccc1[C@H]1CN(C(=O)C[NH3+])CC[N@H+]1C ZINC000257284723 352552863 /nfs/dbraw/zinc/55/28/63/352552863.db2.gz PDZGVUYFKCPUTF-GFCCVEGCSA-N 2 2 263.341 0.469 40 0 CCABLP [NH3+]CC1(O)CCN(c2cc[nH+]c3ccncc32)CC1 ZINC000257292762 352553074 /nfs/dbraw/zinc/55/30/74/352553074.db2.gz QMVVBCGMEXMMSK-UHFFFAOYSA-N 2 2 258.325 0.920 40 0 CCABLP C[NH+](C)C/C=C/C(=O)N[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000585289742 359262299 /nfs/dbraw/zinc/26/22/99/359262299.db2.gz MZIYPODYPPBOAM-OCPRDKBASA-N 2 2 278.356 0.182 40 0 CCABLP CS(=O)(=O)NCc1c[nH+]c2n1CC[N@@H+](CC1CC1)CC2 ZINC000096197027 389050734 /nfs/dbraw/zinc/05/07/34/389050734.db2.gz LDDBNBAYOIXBPO-UHFFFAOYSA-N 2 2 298.412 0.200 40 0 CCABLP CS(=O)(=O)NCc1c[nH+]c2n1CC[N@H+](CC1CC1)CC2 ZINC000096197027 389050736 /nfs/dbraw/zinc/05/07/36/389050736.db2.gz LDDBNBAYOIXBPO-UHFFFAOYSA-N 2 2 298.412 0.200 40 0 CCABLP C[NH+]1CCN(Cc2cnc3n2CC[N@@H+](CC2CC2)C3)CC1 ZINC000096201085 389051931 /nfs/dbraw/zinc/05/19/31/389051931.db2.gz ODLIJZVICQFWIO-UHFFFAOYSA-N 2 2 289.427 0.856 40 0 CCABLP C[NH+]1CCN(Cc2cnc3n2CC[N@H+](CC2CC2)C3)CC1 ZINC000096201085 389051935 /nfs/dbraw/zinc/05/19/35/389051935.db2.gz ODLIJZVICQFWIO-UHFFFAOYSA-N 2 2 289.427 0.856 40 0 CCABLP Cn1cc(C[N@@H+]2CCC[C@@]3(C2)COCC[NH+](C)C3)cn1 ZINC000096076192 294235142 /nfs/dbraw/zinc/23/51/42/294235142.db2.gz NANLYYLSVSURFX-OAHLLOKOSA-N 2 2 278.400 0.964 40 0 CCABLP Cn1cc(C[N@H+]2CCC[C@@]3(C2)COCC[NH+](C)C3)cn1 ZINC000096076192 294235147 /nfs/dbraw/zinc/23/51/47/294235147.db2.gz NANLYYLSVSURFX-OAHLLOKOSA-N 2 2 278.400 0.964 40 0 CCABLP Cn1cc(C[NH+]2CCC[C@@]3(C2)COCC[N@H+](C)C3)cn1 ZINC000096076192 294235149 /nfs/dbraw/zinc/23/51/49/294235149.db2.gz NANLYYLSVSURFX-OAHLLOKOSA-N 2 2 278.400 0.964 40 0 CCABLP Cn1cc(C[NH+]2CCC[C@@]3(C2)COCC[N@@H+](C)C3)cn1 ZINC000096076192 294235153 /nfs/dbraw/zinc/23/51/53/294235153.db2.gz NANLYYLSVSURFX-OAHLLOKOSA-N 2 2 278.400 0.964 40 0 CCABLP C(C[NH+]1CCOCC1)N1CC[NH2+][C@@H]2CCCC[C@@H]21 ZINC000225711724 333182129 /nfs/dbraw/zinc/18/21/29/333182129.db2.gz BSDCLFBMYRIFAH-KGLIPLIRSA-N 2 2 253.390 0.535 40 0 CCABLP CCn1nccc1C[NH2+]CCC[NH+]1CCOCC1 ZINC000125077950 187168512 /nfs/dbraw/zinc/16/85/12/187168512.db2.gz BIFNMIVWOGRPAG-UHFFFAOYSA-N 2 2 252.362 0.715 40 0 CCABLP CN(C)C1=[NH+][C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2C(=O)N1 ZINC000098213236 349654720 /nfs/dbraw/zinc/65/47/20/349654720.db2.gz ZNDPYMCCPVUIBW-UONOGXRCSA-N 2 2 286.379 0.925 40 0 CCABLP CN(C)C1=[NH+][C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2C(=O)N1 ZINC000098213236 349654723 /nfs/dbraw/zinc/65/47/23/349654723.db2.gz ZNDPYMCCPVUIBW-UONOGXRCSA-N 2 2 286.379 0.925 40 0 CCABLP O[C@]1(Cn2cncn2)C[NH2+]CC[N@H+](Cc2ccccc2)C1 ZINC000257226896 190015525 /nfs/dbraw/zinc/01/55/25/190015525.db2.gz FMQKCWVRIRWHOY-OAHLLOKOSA-N 2 2 287.367 0.115 40 0 CCABLP O[C@]1(Cn2cncn2)C[NH2+]CC[N@@H+](Cc2ccccc2)C1 ZINC000257226896 190015526 /nfs/dbraw/zinc/01/55/26/190015526.db2.gz FMQKCWVRIRWHOY-OAHLLOKOSA-N 2 2 287.367 0.115 40 0 CCABLP Nc1nc2c(c(N)[nH+]1)C[C@]1(CC[N@H+](Cc3ccncc3)C1)O2 ZINC000257322932 190034084 /nfs/dbraw/zinc/03/40/84/190034084.db2.gz WIBVFLWYMANCDN-HNNXBMFYSA-N 2 2 298.350 0.616 40 0 CCABLP Nc1nc2c(c(N)[nH+]1)C[C@]1(CC[N@@H+](Cc3ccncc3)C1)O2 ZINC000257322932 190034085 /nfs/dbraw/zinc/03/40/85/190034085.db2.gz WIBVFLWYMANCDN-HNNXBMFYSA-N 2 2 298.350 0.616 40 0 CCABLP CCOC(=O)[C@H](C[NH3+])[C@@H](C(C)C)[NH+]1CCOCC1 ZINC000072210508 388959545 /nfs/dbraw/zinc/95/95/45/388959545.db2.gz CKHJECARMFVURY-VXGBXAGGSA-N 2 2 258.362 0.481 40 0 CCABLP C[NH+](C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1[N@H+](C)Cc1ccccc1 ZINC000020465972 171209792 /nfs/dbraw/zinc/20/97/92/171209792.db2.gz XQHWTGJKDKMGHC-QKPAOTATSA-N 2 2 294.395 0.169 40 0 biogenic,in-vitro CCABLP C[NH+](C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1[N@@H+](C)Cc1ccccc1 ZINC000020465972 171209794 /nfs/dbraw/zinc/20/97/94/171209794.db2.gz XQHWTGJKDKMGHC-QKPAOTATSA-N 2 2 294.395 0.169 40 0 biogenic,in-vitro CCABLP COc1cc(N2Cc3c[nH+]cn3[C@@H](C[NH+](C)C)C2)ncn1 ZINC000306142216 277827923 /nfs/dbraw/zinc/82/79/23/277827923.db2.gz WTMZSBGEKJYZJQ-LBPRGKRZSA-N 2 2 288.355 0.805 40 0 CCABLP Cn1cc(C[N@@H+]2CCC[C@]3(C2)COCC[NH+](C)C3)cn1 ZINC000096076191 185089426 /nfs/dbraw/zinc/08/94/26/185089426.db2.gz NANLYYLSVSURFX-HNNXBMFYSA-N 2 2 278.400 0.964 40 0 CCABLP Cn1cc(C[N@H+]2CCC[C@]3(C2)COCC[NH+](C)C3)cn1 ZINC000096076191 185089428 /nfs/dbraw/zinc/08/94/28/185089428.db2.gz NANLYYLSVSURFX-HNNXBMFYSA-N 2 2 278.400 0.964 40 0 CCABLP Cn1cc(C[NH+]2CCC[C@]3(C2)COCC[N@H+](C)C3)cn1 ZINC000096076191 185089429 /nfs/dbraw/zinc/08/94/29/185089429.db2.gz NANLYYLSVSURFX-HNNXBMFYSA-N 2 2 278.400 0.964 40 0 CCABLP Cn1cc(C[NH+]2CCC[C@]3(C2)COCC[N@@H+](C)C3)cn1 ZINC000096076191 185089430 /nfs/dbraw/zinc/08/94/30/185089430.db2.gz NANLYYLSVSURFX-HNNXBMFYSA-N 2 2 278.400 0.964 40 0 CCABLP CC(C)C[N@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1[nH+]ccn1C ZINC000067897333 348789774 /nfs/dbraw/zinc/78/97/74/348789774.db2.gz MCYOYMYJPONYAZ-OLZOCXBDSA-N 2 2 292.383 0.488 40 0 biogenic,in-vitro CCABLP CC(C)C[N@@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1[nH+]ccn1C ZINC000067897333 348789776 /nfs/dbraw/zinc/78/97/76/348789776.db2.gz MCYOYMYJPONYAZ-OLZOCXBDSA-N 2 2 292.383 0.488 40 0 biogenic,in-vitro CCABLP O[C@@]1(Cn2cncn2)C[NH2+]CC[N@H+](Cc2ccccc2)C1 ZINC000257226895 190015180 /nfs/dbraw/zinc/01/51/80/190015180.db2.gz FMQKCWVRIRWHOY-HNNXBMFYSA-N 2 2 287.367 0.115 40 0 CCABLP O[C@@]1(Cn2cncn2)C[NH2+]CC[N@@H+](Cc2ccccc2)C1 ZINC000257226895 190015181 /nfs/dbraw/zinc/01/51/81/190015181.db2.gz FMQKCWVRIRWHOY-HNNXBMFYSA-N 2 2 287.367 0.115 40 0 CCABLP [NH3+]C[C@@H](CO)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000072210333 388960165 /nfs/dbraw/zinc/96/01/65/388960165.db2.gz HJAGJAWCAVQKIM-UONOGXRCSA-N 2 2 250.342 0.627 40 0 CCABLP COCCCNC(=O)C[N@@H+]1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421820 389061357 /nfs/dbraw/zinc/06/13/57/389061357.db2.gz DLCBXIADOXVDDX-RRFJBIMHSA-N 2 2 295.427 0.555 40 0 CCABLP COCCCNC(=O)C[N@H+]1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421820 389061359 /nfs/dbraw/zinc/06/13/59/389061359.db2.gz DLCBXIADOXVDDX-RRFJBIMHSA-N 2 2 295.427 0.555 40 0 CCABLP COCCCNC(=O)C[NH+]1C[C@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421820 389061361 /nfs/dbraw/zinc/06/13/61/389061361.db2.gz DLCBXIADOXVDDX-RRFJBIMHSA-N 2 2 295.427 0.555 40 0 CCABLP COCCCNC(=O)C[NH+]1C[C@H]2C[N@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421820 389061363 /nfs/dbraw/zinc/06/13/63/389061363.db2.gz DLCBXIADOXVDDX-RRFJBIMHSA-N 2 2 295.427 0.555 40 0 CCABLP COc1ccc(C[NH2+]CC[NH2+]CCO)cc1OC ZINC000022074982 171352030 /nfs/dbraw/zinc/35/20/30/171352030.db2.gz KJIWYLRYHYIJDM-UHFFFAOYSA-N 2 2 254.330 0.375 40 0 CCABLP C([C@H]1CC[C@H](C[NH+]2CCOCC2)O1)[NH+]1CCOCC1 ZINC000031924351 348128678 /nfs/dbraw/zinc/12/86/78/348128678.db2.gz XHDXKSCPCWEIEC-ZIAGYGMSSA-N 2 2 270.373 0.198 40 0 CCABLP CC(C)[N@H+](C)CC(=O)N1Cc2[nH+]cn(C)c2C[C@H]1CO ZINC000585094832 359245834 /nfs/dbraw/zinc/24/58/34/359245834.db2.gz OQTHDIDQTLJGJZ-NSHDSACASA-N 2 2 280.372 0.006 40 0 CCABLP CC(C)[N@@H+](C)CC(=O)N1Cc2[nH+]cn(C)c2C[C@H]1CO ZINC000585094832 359245839 /nfs/dbraw/zinc/24/58/39/359245839.db2.gz OQTHDIDQTLJGJZ-NSHDSACASA-N 2 2 280.372 0.006 40 0 CCABLP COc1ccc(C[N@@H+]2CC[C@@H]([NH2+]CCO)[C@H](O)C2)cc1 ZINC000012146514 388778256 /nfs/dbraw/zinc/77/82/56/388778256.db2.gz ZPIPMJXIBNIAHQ-HUUCEWRRSA-N 2 2 280.368 0.212 40 0 CCABLP COc1ccc(C[N@H+]2CC[C@@H]([NH2+]CCO)[C@H](O)C2)cc1 ZINC000012146514 388778261 /nfs/dbraw/zinc/77/82/61/388778261.db2.gz ZPIPMJXIBNIAHQ-HUUCEWRRSA-N 2 2 280.368 0.212 40 0 CCABLP [NH3+]C[C@@H](CO)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000072210332 388959866 /nfs/dbraw/zinc/95/98/66/388959866.db2.gz HJAGJAWCAVQKIM-KBPBESRZSA-N 2 2 250.342 0.627 40 0 CCABLP C[N@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)CC[NH+]1CCOCC1)C2 ZINC000217392021 351947861 /nfs/dbraw/zinc/94/78/61/351947861.db2.gz JBICFMQWCKPGRR-BTTYYORXSA-N 2 2 282.384 0.877 40 0 CCABLP C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)CC[NH+]1CCOCC1)C2 ZINC000217392021 351947864 /nfs/dbraw/zinc/94/78/64/351947864.db2.gz JBICFMQWCKPGRR-BTTYYORXSA-N 2 2 282.384 0.877 40 0 CCABLP OC1(c2csc(C[NH+]3CCC3)n2)CC[NH2+]CC1 ZINC000225422066 352004493 /nfs/dbraw/zinc/00/44/93/352004493.db2.gz AZBLDWXCENZGKQ-UHFFFAOYSA-N 2 2 253.371 0.920 40 0 biogenic,in-vitro CCABLP Cn1cc(C[NH+]2CCC3(CC2)COCC[N@@H+]3C)cn1 ZINC000096226202 389054079 /nfs/dbraw/zinc/05/40/79/389054079.db2.gz IHYZNRRYKJIDRU-UHFFFAOYSA-N 2 2 264.373 0.717 40 0 CCABLP Cn1cc(C[NH+]2CCC3(CC2)COCC[N@H+]3C)cn1 ZINC000096226202 389054083 /nfs/dbraw/zinc/05/40/83/389054083.db2.gz IHYZNRRYKJIDRU-UHFFFAOYSA-N 2 2 264.373 0.717 40 0 CCABLP C[N@H+]1Cc2c[nH+]cn2C[C@@H](COCC(=O)N2CCCC2)C1 ZINC000096218454 389054345 /nfs/dbraw/zinc/05/43/45/389054345.db2.gz MVRSJWOGFOCNOH-ZDUSSCGKSA-N 2 2 292.383 0.584 40 0 CCABLP C[N@@H+]1Cc2c[nH+]cn2C[C@@H](COCC(=O)N2CCCC2)C1 ZINC000096218454 389054347 /nfs/dbraw/zinc/05/43/47/389054347.db2.gz MVRSJWOGFOCNOH-ZDUSSCGKSA-N 2 2 292.383 0.584 40 0 CCABLP C[NH+]1CCN(C[C@H]2Cn3ccnc3C[N@H+](C)C2)CC1 ZINC000096067027 389045350 /nfs/dbraw/zinc/04/53/50/389045350.db2.gz QABOUCZZNUNQAQ-ZDUSSCGKSA-N 2 2 263.389 0.192 40 0 CCABLP C[NH+]1CCN(C[C@H]2Cn3ccnc3C[N@@H+](C)C2)CC1 ZINC000096067027 389045351 /nfs/dbraw/zinc/04/53/51/389045351.db2.gz QABOUCZZNUNQAQ-ZDUSSCGKSA-N 2 2 263.389 0.192 40 0 CCABLP C[NH2+][C@H]1CCN(c2cc(NCC3CC3)[nH+]c(N)n2)C1 ZINC000225314808 622746140 /nfs/dbraw/zinc/74/61/40/622746140.db2.gz ISBHYKVAFKTATD-JTQLQIEISA-N 2 2 262.361 0.679 40 0 CCABLP O=C(OCc1ccccc1)N1CC[NH2+]CC[NH2+]CC1 ZINC000019367587 348060817 /nfs/dbraw/zinc/06/08/17/348060817.db2.gz ALDGMKCIQIASGB-UHFFFAOYSA-N 2 2 263.341 0.818 40 0 CCABLP Cn1nnc2c1CC[NH2+][C@H]2COCC[NH+]1CCCC1 ZINC000306131726 354172848 /nfs/dbraw/zinc/17/28/48/354172848.db2.gz KNVYXMOOSFCLOZ-NSHDSACASA-N 2 2 265.361 0.114 40 0 CCABLP [NH3+][C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1[NH+]1CCCC1 ZINC000257203489 190011617 /nfs/dbraw/zinc/01/16/17/190011617.db2.gz AQHUHVKZMBDHNX-KBXIAJHMSA-N 2 2 262.353 0.990 40 0 CCABLP NC(=O)C[N@@H+]1CCC[C@@H](c2cncc(-n3cc[nH+]c3)n2)C1 ZINC000072355644 176375018 /nfs/dbraw/zinc/37/50/18/176375018.db2.gz YMTKUIWBICRZRK-LLVKDONJSA-N 2 2 286.339 0.327 40 0 CCABLP NC(=O)C[N@H+]1CCC[C@@H](c2cncc(-n3cc[nH+]c3)n2)C1 ZINC000072355644 176375020 /nfs/dbraw/zinc/37/50/20/176375020.db2.gz YMTKUIWBICRZRK-LLVKDONJSA-N 2 2 286.339 0.327 40 0 CCABLP Cn1cc[nH+]c1CNC(=O)c1cncc([C@@H]2CCC[NH2+]2)n1 ZINC000072365716 176380892 /nfs/dbraw/zinc/38/08/92/176380892.db2.gz WJMMCFGIDRQNLR-JTQLQIEISA-N 2 2 286.339 0.565 40 0 CCABLP COc1ccc(OC[C@H](O)C[N@@H+]2CCC[NH2+]CC2)cc1 ZINC000064875935 348706076 /nfs/dbraw/zinc/70/60/76/348706076.db2.gz XXNPCODZQKWCJY-CYBMUJFWSA-N 2 2 280.368 0.730 40 0 CCABLP COc1ccc(OC[C@H](O)C[N@H+]2CCC[NH2+]CC2)cc1 ZINC000064875935 348706078 /nfs/dbraw/zinc/70/60/78/348706078.db2.gz XXNPCODZQKWCJY-CYBMUJFWSA-N 2 2 280.368 0.730 40 0 CCABLP C[NH+]1CCC(CC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000074920903 349013716 /nfs/dbraw/zinc/01/37/16/349013716.db2.gz ZDBKORGKSZVMKH-UHFFFAOYSA-N 2 2 269.389 0.167 40 0 CCABLP c1nn(C2CC[NH2+]CC2)c2nc[nH+]c(N3CCOCC3)c12 ZINC000228941844 352086555 /nfs/dbraw/zinc/08/65/55/352086555.db2.gz JOFHUVAURQMWPX-UHFFFAOYSA-N 2 2 288.355 0.587 40 0 CCABLP CNC(=O)c1cccc([C@@H]2C[NH2+]CCN2Cc2[nH]cc[nH+]2)c1 ZINC000257327952 190034698 /nfs/dbraw/zinc/03/46/98/190034698.db2.gz XDMUCVHPKUEBCY-AWEZNQCLSA-N 2 2 299.378 0.916 40 0 CCABLP C/C1=N\CC[NH2+]CC[NH2+]CC/N=C(\C)c2cccc1n2 ZINC000022040632 273480736 /nfs/dbraw/zinc/48/07/36/273480736.db2.gz HVTJBMPWCNXRAK-KLCVKJMQSA-N 2 2 273.384 0.892 40 0 CCABLP CC(C)Nc1cc(C2CC2)[nH+]c(NCC[NH+](C)C)n1 ZINC000329025331 202157771 /nfs/dbraw/zinc/15/77/71/202157771.db2.gz PFVWWQGRXDYUHN-UHFFFAOYSA-N 2 2 263.389 0.992 40 0 CCABLP C[NH+](C)[C@H]1[C@H]([NH3+])C[C@@H](Oc2cccc(F)c2)[C@@H]1O ZINC000257225112 190015314 /nfs/dbraw/zinc/01/53/14/190015314.db2.gz FEVTVZNSJZPPOD-NDBYEHHHSA-N 2 2 254.305 0.595 40 0 CCABLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(S(C)(=O)=O)cc1 ZINC000001842836 276152411 /nfs/dbraw/zinc/15/24/11/276152411.db2.gz MEVVNEHVNWBNIC-UHFFFAOYSA-N 2 2 295.368 0.276 40 0 CCABLP O=C1[C@@H](C[NH+]2CCOCC2)CCC[C@@H]1C[NH+]1CCOCC1 ZINC000031842040 304697038 /nfs/dbraw/zinc/69/70/38/304697038.db2.gz NKTBQZYCBJWBDL-HUUCEWRRSA-N 2 2 296.411 0.636 40 0 CCABLP CC(C)[N@H+](C)CC(=O)N1Cc2[nH+]cn(C)c2C[C@@H]1CO ZINC000585094831 359245887 /nfs/dbraw/zinc/24/58/87/359245887.db2.gz OQTHDIDQTLJGJZ-LLVKDONJSA-N 2 2 280.372 0.006 40 0 CCABLP CC(C)[N@@H+](C)CC(=O)N1Cc2[nH+]cn(C)c2C[C@@H]1CO ZINC000585094831 359245892 /nfs/dbraw/zinc/24/58/92/359245892.db2.gz OQTHDIDQTLJGJZ-LLVKDONJSA-N 2 2 280.372 0.006 40 0 CCABLP CNC(=O)C[N@@H+]1CCC[C@@H]1c1nc(C)ncc1C[NH+](C)C ZINC000257325989 190033977 /nfs/dbraw/zinc/03/39/77/190033977.db2.gz WVHMMJZHOUKNSY-CYBMUJFWSA-N 2 2 291.399 0.730 40 0 CCABLP CNC(=O)C[N@H+]1CCC[C@@H]1c1nc(C)ncc1C[NH+](C)C ZINC000257325989 190033978 /nfs/dbraw/zinc/03/39/78/190033978.db2.gz WVHMMJZHOUKNSY-CYBMUJFWSA-N 2 2 291.399 0.730 40 0 CCABLP CNC(=O)C[NH+]1CCC(c2nccnc2C[NH+](C)C)CC1 ZINC000257341764 190037360 /nfs/dbraw/zinc/03/73/60/190037360.db2.gz ZLXDMGBTUUAMBA-UHFFFAOYSA-N 2 2 291.399 0.464 40 0 CCABLP C[NH+](C)Cc1nccnc1C1CC[NH+](CC(N)=O)CC1 ZINC000257315364 282150698 /nfs/dbraw/zinc/15/06/98/282150698.db2.gz VAZVIRPYROSADW-UHFFFAOYSA-N 2 2 277.372 0.203 40 0 CCABLP C(C[NH+]1CCOCC1)N1CC[NH2+][C@H]2CCCC[C@H]21 ZINC000218828793 351962359 /nfs/dbraw/zinc/96/23/59/351962359.db2.gz BSDCLFBMYRIFAH-UONOGXRCSA-N 2 2 253.390 0.535 40 0 CCABLP C[N@H+]1Cc2c[nH+]cn2[C@H](COCC(=O)N2CCCC2)C1 ZINC000247961204 283256837 /nfs/dbraw/zinc/25/68/37/283256837.db2.gz DVCHMONFONRBJD-ZDUSSCGKSA-N 2 2 278.356 0.509 40 0 CCABLP C[N@@H+]1Cc2c[nH+]cn2[C@H](COCC(=O)N2CCCC2)C1 ZINC000247961204 283256840 /nfs/dbraw/zinc/25/68/40/283256840.db2.gz DVCHMONFONRBJD-ZDUSSCGKSA-N 2 2 278.356 0.509 40 0 CCABLP C[NH+]1CCN(S(=O)(=O)c2ccsc2C[NH3+])CC1 ZINC000015424089 388789080 /nfs/dbraw/zinc/78/90/80/388789080.db2.gz ZZRGHOFEKVMHIB-UHFFFAOYSA-N 2 2 275.399 0.143 40 0 CCABLP Cc1nc2c(c(N3CC[NH+](C)CC3)n1)CC[N@H+](C)C2 ZINC000019286221 282010171 /nfs/dbraw/zinc/01/01/71/282010171.db2.gz UWIRVYIRXFABRI-UHFFFAOYSA-N 2 2 261.373 0.525 40 0 CCABLP Cc1nc2c(c(N3CC[NH+](C)CC3)n1)CC[N@@H+](C)C2 ZINC000019286221 282010172 /nfs/dbraw/zinc/01/01/72/282010172.db2.gz UWIRVYIRXFABRI-UHFFFAOYSA-N 2 2 261.373 0.525 40 0 CCABLP CCOC(=O)[C@H](C)[NH2+]CCCC[C@H]([NH3+])C(=O)OC ZINC000065740843 348726404 /nfs/dbraw/zinc/72/64/04/348726404.db2.gz WJTUJLFAVAPQNV-UWVGGRQHSA-N 2 2 260.334 0.198 40 0 in-vitro CCABLP CCc1[nH]c(C[N@H+](C)C[C@@H]2COC[C@@H](O)[C@H]2O)c(C)[nH+]1 ZINC000585290897 359262253 /nfs/dbraw/zinc/26/22/53/359262253.db2.gz IQEQSPHRCWWYLV-QKCSRTOESA-N 2 2 283.372 0.081 40 0 CCABLP CCc1[nH]c(C[N@@H+](C)C[C@@H]2COC[C@@H](O)[C@H]2O)c(C)[nH+]1 ZINC000585290897 359262256 /nfs/dbraw/zinc/26/22/56/359262256.db2.gz IQEQSPHRCWWYLV-QKCSRTOESA-N 2 2 283.372 0.081 40 0 CCABLP CNC(=O)C[N@@H+]1CCC[C@H]1c1nc(C)ncc1C[NH+](C)C ZINC000257325990 190034186 /nfs/dbraw/zinc/03/41/86/190034186.db2.gz WVHMMJZHOUKNSY-ZDUSSCGKSA-N 2 2 291.399 0.730 40 0 CCABLP CNC(=O)C[N@H+]1CCC[C@H]1c1nc(C)ncc1C[NH+](C)C ZINC000257325990 190034187 /nfs/dbraw/zinc/03/41/87/190034187.db2.gz WVHMMJZHOUKNSY-ZDUSSCGKSA-N 2 2 291.399 0.730 40 0 CCABLP Cn1cccc1C(=O)NCc1c[nH+]c2n1CC[N@@H+](C)CC2 ZINC000096197070 389049966 /nfs/dbraw/zinc/04/99/66/389049966.db2.gz IEGJFTSIQCQYTR-UHFFFAOYSA-N 2 2 287.367 0.640 40 0 CCABLP Cn1cccc1C(=O)NCc1c[nH+]c2n1CC[N@H+](C)CC2 ZINC000096197070 389049971 /nfs/dbraw/zinc/04/99/71/389049971.db2.gz IEGJFTSIQCQYTR-UHFFFAOYSA-N 2 2 287.367 0.640 40 0 CCABLP [NH3+]CC(=O)N1CCC[C@@H]1c1nccnc1-n1cc[nH+]c1 ZINC000072367520 176381679 /nfs/dbraw/zinc/38/16/79/176381679.db2.gz OLDFAQUFDCMSEL-SNVBAGLBSA-N 2 2 272.312 0.285 40 0 CCABLP C[NH+]1CCN(C[C@@H]2Cn3ccnc3C[N@H+](C)C2)CC1 ZINC000096067026 277108156 /nfs/dbraw/zinc/10/81/56/277108156.db2.gz QABOUCZZNUNQAQ-CYBMUJFWSA-N 2 2 263.389 0.192 40 0 CCABLP C[NH+]1CCN(C[C@@H]2Cn3ccnc3C[N@@H+](C)C2)CC1 ZINC000096067026 277108159 /nfs/dbraw/zinc/10/81/59/277108159.db2.gz QABOUCZZNUNQAQ-CYBMUJFWSA-N 2 2 263.389 0.192 40 0 CCABLP C([C@@H]1CC[C@@H](C[NH+]2CCOCC2)O1)[NH+]1CCOCC1 ZINC000031924346 348128597 /nfs/dbraw/zinc/12/85/97/348128597.db2.gz XHDXKSCPCWEIEC-KBPBESRZSA-N 2 2 270.373 0.198 40 0 CCABLP Cn1nccc1C(=O)N1Cc2c[nH+]cn2[C@H](C[NH+](C)C)C1 ZINC000306143632 354173597 /nfs/dbraw/zinc/17/35/97/354173597.db2.gz YHFGLPKKTMACBF-GFCCVEGCSA-N 2 2 288.355 0.375 40 0 CCABLP CN(C)C(=O)[C@H]1C[N@H+](CC2CCOCC2)Cc2c[nH+]cn21 ZINC000247955859 389243409 /nfs/dbraw/zinc/24/34/09/389243409.db2.gz CTTQSSRFTFGBNF-CQSZACIVSA-N 2 2 292.383 0.755 40 0 CCABLP CN(C)C(=O)[C@H]1C[N@@H+](CC2CCOCC2)Cc2c[nH+]cn21 ZINC000247955859 389243410 /nfs/dbraw/zinc/24/34/10/389243410.db2.gz CTTQSSRFTFGBNF-CQSZACIVSA-N 2 2 292.383 0.755 40 0 CCABLP OCC[N@@H+]1CCO[C@@H]2[C@@H](Cn3cc[nH+]c3)CC[C@@H]21 ZINC000096250349 389056751 /nfs/dbraw/zinc/05/67/51/389056751.db2.gz PHGYABWWMIDBIO-FRRDWIJNSA-N 2 2 251.330 0.355 40 0 CCABLP OCC[N@H+]1CCO[C@@H]2[C@@H](Cn3cc[nH+]c3)CC[C@@H]21 ZINC000096250349 389056754 /nfs/dbraw/zinc/05/67/54/389056754.db2.gz PHGYABWWMIDBIO-FRRDWIJNSA-N 2 2 251.330 0.355 40 0 CCABLP CNC(=O)[C@@H]1C[N@@H+](C(C)C)CCN1Cc1[nH+]ccn1C ZINC000072368046 176382218 /nfs/dbraw/zinc/38/22/18/176382218.db2.gz JJCDULBTGPFNBC-LBPRGKRZSA-N 2 2 279.388 0.061 40 0 CCABLP CNC(=O)[C@@H]1C[N@H+](C(C)C)CCN1Cc1[nH+]ccn1C ZINC000072368046 176382219 /nfs/dbraw/zinc/38/22/19/176382219.db2.gz JJCDULBTGPFNBC-LBPRGKRZSA-N 2 2 279.388 0.061 40 0 CCABLP O=C1[C@H](C[NH+]2CCOCC2)CCC[C@H]1C[NH+]1CCOCC1 ZINC000031842044 348128508 /nfs/dbraw/zinc/12/85/08/348128508.db2.gz NKTBQZYCBJWBDL-GJZGRUSLSA-N 2 2 296.411 0.636 40 0 CCABLP CCOC(=O)[C@H](C[NH3+])C1([NH+]2CCOCC2)CCCC1 ZINC000072210403 388960066 /nfs/dbraw/zinc/96/00/66/388960066.db2.gz UTAFFZHWTSFPAW-LBPRGKRZSA-N 2 2 270.373 0.769 40 0 CCABLP c1ccc(NC[C@H]2CO[C@]3(C2)C[NH2+]CCOC3)[nH+]c1 ZINC000096240671 389055654 /nfs/dbraw/zinc/05/56/54/389055654.db2.gz ITBFLGIOFHPMNO-GXTWGEPZSA-N 2 2 263.341 0.889 40 0 CCABLP CN(C)C1=[NH+][C@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2C(=O)N1 ZINC000098213237 389070395 /nfs/dbraw/zinc/07/03/95/389070395.db2.gz ZNDPYMCCPVUIBW-KBPBESRZSA-N 2 2 286.379 0.925 40 0 CCABLP CN(C)C1=[NH+][C@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2C(=O)N1 ZINC000098213237 389070399 /nfs/dbraw/zinc/07/03/99/389070399.db2.gz ZNDPYMCCPVUIBW-KBPBESRZSA-N 2 2 286.379 0.925 40 0 CCABLP CNC(=O)C[N@@H+]1CC[C@@H]2C[NH+](CC3CC3)C[C@@H]2C1 ZINC000096081424 283321553 /nfs/dbraw/zinc/32/15/53/283321553.db2.gz ATWTVZDRJHPGCX-OLZOCXBDSA-N 2 2 251.374 0.396 40 0 CCABLP CNC(=O)C[N@H+]1CC[C@@H]2C[NH+](CC3CC3)C[C@@H]2C1 ZINC000096081424 283321557 /nfs/dbraw/zinc/32/15/57/283321557.db2.gz ATWTVZDRJHPGCX-OLZOCXBDSA-N 2 2 251.374 0.396 40 0 CCABLP CNC(=O)C[NH+]1CC[C@@H]2C[N@H+](CC3CC3)C[C@@H]2C1 ZINC000096081424 283321561 /nfs/dbraw/zinc/32/15/61/283321561.db2.gz ATWTVZDRJHPGCX-OLZOCXBDSA-N 2 2 251.374 0.396 40 0 CCABLP CNC(=O)C[NH+]1CC[C@@H]2C[N@@H+](CC3CC3)C[C@@H]2C1 ZINC000096081424 283321564 /nfs/dbraw/zinc/32/15/64/283321564.db2.gz ATWTVZDRJHPGCX-OLZOCXBDSA-N 2 2 251.374 0.396 40 0 CCABLP CN(C)c1cc(NCc2cn3c(n2)C[N@@H+](C)CC3)[nH+]cn1 ZINC000096197535 389050368 /nfs/dbraw/zinc/05/03/68/389050368.db2.gz QIUPTJWFFNLINK-UHFFFAOYSA-N 2 2 287.371 0.797 40 0 CCABLP CN(C)c1cc(NCc2cn3c(n2)C[N@H+](C)CC3)[nH+]cn1 ZINC000096197535 389050369 /nfs/dbraw/zinc/05/03/69/389050369.db2.gz QIUPTJWFFNLINK-UHFFFAOYSA-N 2 2 287.371 0.797 40 0 CCABLP CN(C)c1cc(NCc2cn3c(n2)C[N@@H+](C)CC3)nc[nH+]1 ZINC000096197535 389050374 /nfs/dbraw/zinc/05/03/74/389050374.db2.gz QIUPTJWFFNLINK-UHFFFAOYSA-N 2 2 287.371 0.797 40 0 CCABLP CN(C)c1cc(NCc2cn3c(n2)C[N@H+](C)CC3)nc[nH+]1 ZINC000096197535 389050377 /nfs/dbraw/zinc/05/03/77/389050377.db2.gz QIUPTJWFFNLINK-UHFFFAOYSA-N 2 2 287.371 0.797 40 0 CCABLP CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCC(C)CC1 ZINC000020466033 171209392 /nfs/dbraw/zinc/20/93/92/171209392.db2.gz FOWQZCDLFDKPHC-CBBWQLFWSA-N 2 2 286.416 0.206 40 0 biogenic,in-vitro CCABLP C[NH+]1CCC([NH2+]C2(Cc3cc(CCO)on3)COC2)CC1 ZINC000072321908 176368427 /nfs/dbraw/zinc/36/84/27/176368427.db2.gz BITOPWFFRRUDIZ-UHFFFAOYSA-N 2 2 295.383 0.205 40 0 biogenic,in-vitro CCABLP c1ccc(NC[C@@H]2CO[C@@]3(C2)C[NH2+]CCOC3)[nH+]c1 ZINC000096240670 389055642 /nfs/dbraw/zinc/05/56/42/389055642.db2.gz ITBFLGIOFHPMNO-OCCSQVGLSA-N 2 2 263.341 0.889 40 0 CCABLP C[N@@H+]1CCO[C@](C)(C(=O)NCCCn2cc[nH+]c2)C1 ZINC000072379337 176386720 /nfs/dbraw/zinc/38/67/20/176386720.db2.gz IUCSVAICIHJGBE-ZDUSSCGKSA-N 2 2 266.345 0.110 40 0 CCABLP C[N@H+]1CCO[C@](C)(C(=O)NCCCn2cc[nH+]c2)C1 ZINC000072379337 176386722 /nfs/dbraw/zinc/38/67/22/176386722.db2.gz IUCSVAICIHJGBE-ZDUSSCGKSA-N 2 2 266.345 0.110 40 0 CCABLP C[NH+](C)CCN[C@@H]1CC[N@H+](Cc2cccc(F)c2)C[C@H]1O ZINC000019582953 348065552 /nfs/dbraw/zinc/06/55/52/348065552.db2.gz ZIWPGYIMJTUBIP-HZPDHXFCSA-N 2 2 295.402 0.912 40 0 CCABLP C[NH+](C)CCN[C@@H]1CC[N@@H+](Cc2cccc(F)c2)C[C@H]1O ZINC000019582953 348065556 /nfs/dbraw/zinc/06/55/56/348065556.db2.gz ZIWPGYIMJTUBIP-HZPDHXFCSA-N 2 2 295.402 0.912 40 0 CCABLP C[N@H+]1Cc2c[nH+]cn2[C@@H](C(=O)NCc2ccco2)C1 ZINC000248131432 352433079 /nfs/dbraw/zinc/43/30/79/352433079.db2.gz NFKWLRCVDCCETP-GFCCVEGCSA-N 2 2 260.297 0.779 40 0 CCABLP C[N@@H+]1Cc2c[nH+]cn2[C@@H](C(=O)NCc2ccco2)C1 ZINC000248131432 352433081 /nfs/dbraw/zinc/43/30/81/352433081.db2.gz NFKWLRCVDCCETP-GFCCVEGCSA-N 2 2 260.297 0.779 40 0 CCABLP O=C(N[C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O)C1CC[NH2+]CC1 ZINC000257296394 190028641 /nfs/dbraw/zinc/02/86/41/190028641.db2.gz RCPMYZMWRGOPJI-MGPQQGTHSA-N 2 2 292.383 0.453 40 0 CCABLP CC1([NH3+])COP(=O)(NCCC[NH+]2CCOCC2)OC1 ZINC000001702938 347960900 /nfs/dbraw/zinc/96/09/00/347960900.db2.gz PGLOHAVDBOAFJM-UHFFFAOYSA-N 2 2 293.304 0.171 40 0 CCABLP COc1ccccc1C[N@@H+]1CC[C@@H]([NH2+]CCO)[C@H](O)C1 ZINC000036739954 348169575 /nfs/dbraw/zinc/16/95/75/348169575.db2.gz YLLZPWIBRZUBQI-ZIAGYGMSSA-N 2 2 280.368 0.212 40 0 CCABLP COc1ccccc1C[N@H+]1CC[C@@H]([NH2+]CCO)[C@H](O)C1 ZINC000036739954 348169577 /nfs/dbraw/zinc/16/95/77/348169577.db2.gz YLLZPWIBRZUBQI-ZIAGYGMSSA-N 2 2 280.368 0.212 40 0 CCABLP CCc1[nH]c(C[N@@H+]2CCC[C@@](O)(CCC(N)=O)C2)c(C)[nH+]1 ZINC000585278850 359259726 /nfs/dbraw/zinc/25/97/26/359259726.db2.gz VZHLMXKPOQXJMV-OAHLLOKOSA-N 2 2 294.399 0.873 40 0 CCABLP CCc1[nH]c(C[N@H+]2CCC[C@@](O)(CCC(N)=O)C2)c(C)[nH+]1 ZINC000585278850 359259730 /nfs/dbraw/zinc/25/97/30/359259730.db2.gz VZHLMXKPOQXJMV-OAHLLOKOSA-N 2 2 294.399 0.873 40 0 CCABLP [NH3+]CC(=O)N1Cc2[nH+]ccn2C[C@H]1c1ccccc1 ZINC000257210779 190012219 /nfs/dbraw/zinc/01/22/19/190012219.db2.gz BWDWUYNKRRUPNW-LBPRGKRZSA-N 2 2 256.309 0.925 40 0 CCABLP [NH3+]C[C@H](CO)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000072210334 388959732 /nfs/dbraw/zinc/95/97/32/388959732.db2.gz HJAGJAWCAVQKIM-KGLIPLIRSA-N 2 2 250.342 0.627 40 0 CCABLP C[NH+](C)CCC[NH2+]CC(=O)N[C@H]1CCOC(C)(C)C1 ZINC000027666640 171528635 /nfs/dbraw/zinc/52/86/35/171528635.db2.gz SQLAACQTVRCFAC-LBPRGKRZSA-N 2 2 271.405 0.602 40 0 CCABLP C[N@@H+]1CCO[C@@](C)(C(=O)NCCCn2cc[nH+]c2)C1 ZINC000072379336 176386502 /nfs/dbraw/zinc/38/65/02/176386502.db2.gz IUCSVAICIHJGBE-CYBMUJFWSA-N 2 2 266.345 0.110 40 0 CCABLP C[N@H+]1CCO[C@@](C)(C(=O)NCCCn2cc[nH+]c2)C1 ZINC000072379336 176386503 /nfs/dbraw/zinc/38/65/03/176386503.db2.gz IUCSVAICIHJGBE-CYBMUJFWSA-N 2 2 266.345 0.110 40 0 CCABLP C[NH+](C)CCN1CCO[C@H]2C[N@H+](Cc3nccs3)C[C@H]21 ZINC000096054297 185075350 /nfs/dbraw/zinc/07/53/50/185075350.db2.gz OEXBOOAEGJRILI-OLZOCXBDSA-N 2 2 296.440 0.590 40 0 CCABLP C[NH+](C)CCN1CCO[C@H]2C[N@@H+](Cc3nccs3)C[C@H]21 ZINC000096054297 185075351 /nfs/dbraw/zinc/07/53/51/185075351.db2.gz OEXBOOAEGJRILI-OLZOCXBDSA-N 2 2 296.440 0.590 40 0 CCABLP CCc1[nH]c(C[N@H+]2C[C@H](OC)[C@@H](CC(N)=O)C2)c(C)[nH+]1 ZINC000585277467 359259757 /nfs/dbraw/zinc/25/97/57/359259757.db2.gz MAOMNOZBUKZLOX-JQWIXIFHSA-N 2 2 280.372 0.603 40 0 CCABLP CCc1[nH]c(C[N@@H+]2C[C@H](OC)[C@@H](CC(N)=O)C2)c(C)[nH+]1 ZINC000585277467 359259760 /nfs/dbraw/zinc/25/97/60/359259760.db2.gz MAOMNOZBUKZLOX-JQWIXIFHSA-N 2 2 280.372 0.603 40 0 CCABLP COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(OC)c1OC ZINC000022076142 262344658 /nfs/dbraw/zinc/34/46/58/262344658.db2.gz AEBQXEBURRZCGL-NSHDSACASA-N 2 2 298.383 0.772 40 0 CCABLP C[N@@H+]1CCC[C@@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000081223292 349251026 /nfs/dbraw/zinc/25/10/26/349251026.db2.gz KWCFINWZDNNTQR-GFCCVEGCSA-N 2 2 250.346 0.731 40 0 CCABLP C[N@H+]1CCC[C@@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000081223292 349251030 /nfs/dbraw/zinc/25/10/30/349251030.db2.gz KWCFINWZDNNTQR-GFCCVEGCSA-N 2 2 250.346 0.731 40 0 CCABLP C[NH2+]CC1(O)CCN(c2cccc3[nH+]ccn32)CC1 ZINC000257260916 352552268 /nfs/dbraw/zinc/55/22/68/352552268.db2.gz LFAZWXRXQDOHRG-UHFFFAOYSA-N 2 2 260.341 0.885 40 0 CCABLP C[NH+](C)C[C@H]1CN(S(=O)(=O)C2CC2)Cc2c[nH+]cn21 ZINC000248113540 389243881 /nfs/dbraw/zinc/24/38/81/389243881.db2.gz KWQCYOFYFJLHLM-NSHDSACASA-N 2 2 284.385 0.294 40 0 CCABLP O[C@@H]1CCCC[C@@H]1[NH2+]CC[NH2+][C@@H]1CCCC[C@@H]1O ZINC000022584140 171392457 /nfs/dbraw/zinc/39/24/57/171392457.db2.gz ZVJVIJLBSOROFT-LVEBTZEWSA-N 2 2 256.390 0.773 40 0 CCABLP O[C@@H]1[C@@H](n2cc[nH+]c2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCCC1 ZINC000952844733 841564524 /nfs/dbraw/zinc/56/45/24/841564524.db2.gz HVLVBYIJGYHLCA-XGFWRYKXSA-N 2 2 279.340 0.441 40 0 biogenic,in-vitro CCABLP CN(C)C1=[NH+][C@@H]2CC[N@H+](Cc3ccccc3)C[C@H]2C(=O)N1 ZINC000255190796 352541984 /nfs/dbraw/zinc/54/19/84/352541984.db2.gz ZNDPYMCCPVUIBW-ZIAGYGMSSA-N 2 2 286.379 0.925 40 0 CCABLP CN(C)C1=[NH+][C@@H]2CC[N@@H+](Cc3ccccc3)C[C@H]2C(=O)N1 ZINC000255190796 352541986 /nfs/dbraw/zinc/54/19/86/352541986.db2.gz ZNDPYMCCPVUIBW-ZIAGYGMSSA-N 2 2 286.379 0.925 40 0 CCABLP CO[C@H]1C[N@H+](Cc2c[nH+]c[nH]2)C[C@@H]1CC(=O)N1CCCC1 ZINC000585276557 359258500 /nfs/dbraw/zinc/25/85/00/359258500.db2.gz PQKRZGMXFAROCC-JSGCOSHPSA-N 2 2 292.383 0.869 40 0 CCABLP CO[C@H]1C[N@@H+](Cc2c[nH+]c[nH]2)C[C@@H]1CC(=O)N1CCCC1 ZINC000585276557 359258503 /nfs/dbraw/zinc/25/85/03/359258503.db2.gz PQKRZGMXFAROCC-JSGCOSHPSA-N 2 2 292.383 0.869 40 0 CCABLP Cn1ccc(C[N@@H+]2CC[C@H](O)[C@@H](n3cc[nH+]c3)CC2)n1 ZINC000257276576 190025282 /nfs/dbraw/zinc/02/52/82/190025282.db2.gz NUIRPQACNIRHSB-KBPBESRZSA-N 2 2 275.356 0.815 40 0 CCABLP Cn1ccc(C[N@H+]2CC[C@H](O)[C@@H](n3cc[nH+]c3)CC2)n1 ZINC000257276576 190025283 /nfs/dbraw/zinc/02/52/83/190025283.db2.gz NUIRPQACNIRHSB-KBPBESRZSA-N 2 2 275.356 0.815 40 0 CCABLP CCS(=O)(=O)N1Cc2[nH+]ccn2C[C@H](C[NH+](C)C)C1 ZINC000096059191 286669472 /nfs/dbraw/zinc/66/94/72/286669472.db2.gz NOETUIRVZHUCBQ-NSHDSACASA-N 2 2 286.401 0.226 40 0 CCABLP Cc1nsc(-c2ccc(N[n+]3cc[n+](C)cc3)nn2)n1 ZINC000059690448 175633011 /nfs/dbraw/zinc/63/30/11/175633011.db2.gz DVGRWBFDMTVKMW-UHFFFAOYSA-O 2 2 287.352 0.291 40 0 CCABLP COCCO[C@@H]1C[C@H]2CN(Cc3[nH+]ccn3C)CC[N@@H+]2C1 ZINC000096063747 185084758 /nfs/dbraw/zinc/08/47/58/185084758.db2.gz GHCJNXJJPVZIMW-UONOGXRCSA-N 2 2 294.399 0.342 40 0 CCABLP COCCO[C@@H]1C[C@H]2CN(Cc3[nH+]ccn3C)CC[N@H+]2C1 ZINC000096063747 185084759 /nfs/dbraw/zinc/08/47/59/185084759.db2.gz GHCJNXJJPVZIMW-UONOGXRCSA-N 2 2 294.399 0.342 40 0 CCABLP CCOC(=O)[C@H](C[NH3+])[C@H](C(C)C)[NH+]1CCOCC1 ZINC000072210510 388959744 /nfs/dbraw/zinc/95/97/44/388959744.db2.gz CKHJECARMFVURY-NEPJUHHUSA-N 2 2 258.362 0.481 40 0 CCABLP Cn1cccc1C(=O)N1Cc2c[nH+]cn2[C@@H](C[NH+](C)C)C1 ZINC000248157456 276806003 /nfs/dbraw/zinc/80/60/03/276806003.db2.gz ZSZCHIKNOJHRMS-ZDUSSCGKSA-N 2 2 287.367 0.980 40 0 CCABLP OC1(c2cnc(C[NH+]3CCC3)s2)CC[NH2+]CC1 ZINC000225428378 352004847 /nfs/dbraw/zinc/00/48/47/352004847.db2.gz QKRKXNZVMRLLJW-UHFFFAOYSA-N 2 2 253.371 0.920 40 0 biogenic,in-vitro CCABLP CCc1[nH]c(C[N@H+](C)[C@@H]2COC[C@@H](OC)[C@H]2O)c(C)[nH+]1 ZINC000585290465 359262326 /nfs/dbraw/zinc/26/23/26/359262326.db2.gz DQLDJKDQYMLEJY-BZPMIXESSA-N 2 2 283.372 0.487 40 0 CCABLP CCc1[nH]c(C[N@@H+](C)[C@@H]2COC[C@@H](OC)[C@H]2O)c(C)[nH+]1 ZINC000585290465 359262329 /nfs/dbraw/zinc/26/23/29/359262329.db2.gz DQLDJKDQYMLEJY-BZPMIXESSA-N 2 2 283.372 0.487 40 0 CCABLP C[NH2+]CC(=O)N1CCC[C@@H]1c1nccnc1-n1cc[nH+]c1 ZINC000257252266 190020473 /nfs/dbraw/zinc/02/04/73/190020473.db2.gz JUDZKZQQUPNEDF-LLVKDONJSA-N 2 2 286.339 0.545 40 0 CCABLP C[NH+](C)C[C@H]1Cn2cc[nH+]c2CN(S(=O)(=O)C2CC2)C1 ZINC000096188271 389048361 /nfs/dbraw/zinc/04/83/61/389048361.db2.gz ONJFZGOBOILWPW-NSHDSACASA-N 2 2 298.412 0.369 40 0 CCABLP O[C@H]1CCCC[C@H]1[NH2+]CC[NH2+][C@H]1CCCC[C@@H]1O ZINC000022584137 171392492 /nfs/dbraw/zinc/39/24/92/171392492.db2.gz ZVJVIJLBSOROFT-CRWXNKLISA-N 2 2 256.390 0.773 40 0 CCABLP O=C1C[C@H]([NH2+]CCc2c[nH]c[nH+]2)C(=O)N1c1ccccc1 ZINC000017009223 348051845 /nfs/dbraw/zinc/05/18/45/348051845.db2.gz SVTSOEYXMAJPLO-ZDUSSCGKSA-N 2 2 284.319 0.874 40 0 CCABLP O=C1C[C@H]([NH2+]CCc2c[nH+]c[nH]2)C(=O)N1c1ccccc1 ZINC000017009223 348051846 /nfs/dbraw/zinc/05/18/46/348051846.db2.gz SVTSOEYXMAJPLO-ZDUSSCGKSA-N 2 2 284.319 0.874 40 0 CCABLP CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@H]1[NH3+] ZINC000022861170 348082884 /nfs/dbraw/zinc/08/28/84/348082884.db2.gz AIOJNMKYPYMIQY-GHEKHTLGSA-N 2 2 280.324 0.127 40 0 CCABLP CN(C)C(=O)C[N@@H+]1CCO[C@H](CCc2cc[nH+]c(N)c2)C1 ZINC000257229250 190016303 /nfs/dbraw/zinc/01/63/03/190016303.db2.gz FXIYXTSHBFRZSW-CYBMUJFWSA-N 2 2 292.383 0.385 40 0 CCABLP CN(C)C(=O)C[N@H+]1CCO[C@H](CCc2cc[nH+]c(N)c2)C1 ZINC000257229250 190016304 /nfs/dbraw/zinc/01/63/04/190016304.db2.gz FXIYXTSHBFRZSW-CYBMUJFWSA-N 2 2 292.383 0.385 40 0 CCABLP C[NH2+]CC(=O)N1CCC[C@H]1c1nccnc1-n1cc[nH+]c1 ZINC000257252267 190020738 /nfs/dbraw/zinc/02/07/38/190020738.db2.gz JUDZKZQQUPNEDF-NSHDSACASA-N 2 2 286.339 0.545 40 0 CCABLP C[NH+](C)CC(=O)N1CCC[C@H]1c1nccc(C[NH+](C)C)n1 ZINC000257298531 190029803 /nfs/dbraw/zinc/02/98/03/190029803.db2.gz RMCZJQPBUMIXNO-ZDUSSCGKSA-N 2 2 291.399 0.763 40 0 CCABLP C[NH+](C)CCC[NH2+]CC(=O)Nc1ccc2c(c1)OCO2 ZINC000026439519 388822350 /nfs/dbraw/zinc/82/23/50/388822350.db2.gz SSPNFWJRXOEJSQ-UHFFFAOYSA-N 2 2 279.340 0.895 40 0 CCABLP C[NH+](C)C[C@@H]1Cn2cc[nH+]c2CN(S(=O)(=O)C2CC2)C1 ZINC000096188270 389047987 /nfs/dbraw/zinc/04/79/87/389047987.db2.gz ONJFZGOBOILWPW-LLVKDONJSA-N 2 2 298.412 0.369 40 0 CCABLP Cn1nc(Cn2cc[nH+]c2)c2c1C[N@@H+]([C@H]1CCOC1)C2 ZINC000096259112 389058174 /nfs/dbraw/zinc/05/81/74/389058174.db2.gz JAKXIVVQPXCLIF-NSHDSACASA-N 2 2 273.340 0.769 40 0 CCABLP Cn1nc(Cn2cc[nH+]c2)c2c1C[N@H+]([C@H]1CCOC1)C2 ZINC000096259112 389058177 /nfs/dbraw/zinc/05/81/77/389058177.db2.gz JAKXIVVQPXCLIF-NSHDSACASA-N 2 2 273.340 0.769 40 0 CCABLP NC(=O)C[N@@H+]1CCC[C@H](c2cncc(-n3cc[nH+]c3)n2)C1 ZINC000072355645 176375094 /nfs/dbraw/zinc/37/50/94/176375094.db2.gz YMTKUIWBICRZRK-NSHDSACASA-N 2 2 286.339 0.327 40 0 CCABLP NC(=O)C[N@H+]1CCC[C@H](c2cncc(-n3cc[nH+]c3)n2)C1 ZINC000072355645 176375096 /nfs/dbraw/zinc/37/50/96/176375096.db2.gz YMTKUIWBICRZRK-NSHDSACASA-N 2 2 286.339 0.327 40 0 CCABLP CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@@H]1[NH3+] ZINC000022861178 327931654 /nfs/dbraw/zinc/93/16/54/327931654.db2.gz AIOJNMKYPYMIQY-ARFNZGECSA-N 2 2 280.324 0.127 40 0 CCABLP COc1ccc(OC[C@@H](O)C[N@@H+]2CCC[NH2+]CC2)cc1 ZINC000064875937 348706183 /nfs/dbraw/zinc/70/61/83/348706183.db2.gz XXNPCODZQKWCJY-ZDUSSCGKSA-N 2 2 280.368 0.730 40 0 CCABLP COc1ccc(OC[C@@H](O)C[N@H+]2CCC[NH2+]CC2)cc1 ZINC000064875937 348706185 /nfs/dbraw/zinc/70/61/85/348706185.db2.gz XXNPCODZQKWCJY-ZDUSSCGKSA-N 2 2 280.368 0.730 40 0 CCABLP C[N@@H+]1C[C@@H]2COCCN2C2(C[NH+](C3CCCC3)C2)C1 ZINC000604381919 363193612 /nfs/dbraw/zinc/19/36/12/363193612.db2.gz VHAPFINMQOVCTM-CQSZACIVSA-N 2 2 265.401 0.630 40 0 biogenic,in-vitro CCABLP C[N@H+]1C[C@@H]2COCCN2C2(C[NH+](C3CCCC3)C2)C1 ZINC000604381919 363193616 /nfs/dbraw/zinc/19/36/16/363193616.db2.gz VHAPFINMQOVCTM-CQSZACIVSA-N 2 2 265.401 0.630 40 0 biogenic,in-vitro CCABLP Cc1c[nH]c([C@@H]2COCCN2C(=O)C2([NH3+])CCCC2)[nH+]1 ZINC000257274847 291618879 /nfs/dbraw/zinc/61/88/79/291618879.db2.gz NMWMLVRXPIFADM-NSHDSACASA-N 2 2 278.356 0.890 40 0 CCABLP Cn1cc(C(=O)NCc2c[nH+]c3n2CC[N@@H+](C)CC3)cn1 ZINC000096197076 389050751 /nfs/dbraw/zinc/05/07/51/389050751.db2.gz RYZJUTYELPQDPU-UHFFFAOYSA-N 2 2 288.355 0.035 40 0 CCABLP Cn1cc(C(=O)NCc2c[nH+]c3n2CC[N@H+](C)CC3)cn1 ZINC000096197076 389050755 /nfs/dbraw/zinc/05/07/55/389050755.db2.gz RYZJUTYELPQDPU-UHFFFAOYSA-N 2 2 288.355 0.035 40 0 CCABLP O[C@@H]1[C@@H](n2cc[nH+]c2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCC1 ZINC000952845040 841564185 /nfs/dbraw/zinc/56/41/85/841564185.db2.gz ZSNNHKRTCVVWDP-NJMOYASZSA-N 2 2 265.313 0.051 40 0 biogenic,in-vitro CCABLP COCC[N@H+]1CCc2[nH+]cc(CN3CCOCC3)n2CC1 ZINC000096067904 185085330 /nfs/dbraw/zinc/08/53/30/185085330.db2.gz UXLAFDSKAJRLIF-UHFFFAOYSA-N 2 2 294.399 0.220 40 0 CCABLP COCC[N@@H+]1CCc2[nH+]cc(CN3CCOCC3)n2CC1 ZINC000096067904 185085332 /nfs/dbraw/zinc/08/53/32/185085332.db2.gz UXLAFDSKAJRLIF-UHFFFAOYSA-N 2 2 294.399 0.220 40 0 CCABLP CC(C)[N@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1[nH+]ccn1C ZINC000067897345 348789536 /nfs/dbraw/zinc/78/95/36/348789536.db2.gz ZUIQGGVATHWCMN-NEPJUHHUSA-N 2 2 278.356 0.240 40 0 biogenic,in-vitro CCABLP CC(C)[N@@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1[nH+]ccn1C ZINC000067897345 348789542 /nfs/dbraw/zinc/78/95/42/348789542.db2.gz ZUIQGGVATHWCMN-NEPJUHHUSA-N 2 2 278.356 0.240 40 0 biogenic,in-vitro CCABLP C[N@H+]1Cc2c[nH+]cn2[C@@H](COCC(=O)N2CCCC2)C1 ZINC000247961202 283255838 /nfs/dbraw/zinc/25/58/38/283255838.db2.gz DVCHMONFONRBJD-CYBMUJFWSA-N 2 2 278.356 0.509 40 0 CCABLP C[N@@H+]1Cc2c[nH+]cn2[C@@H](COCC(=O)N2CCCC2)C1 ZINC000247961202 283255839 /nfs/dbraw/zinc/25/58/39/283255839.db2.gz DVCHMONFONRBJD-CYBMUJFWSA-N 2 2 278.356 0.509 40 0 CCABLP O=C(CCn1cc[nH+]c1)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257339424 190036881 /nfs/dbraw/zinc/03/68/81/190036881.db2.gz ZBRFTOIUHKOOPH-OAHLLOKOSA-N 2 2 292.383 0.332 40 0 CCABLP CCc1[nH]c(C[N@@H+]2CC[C@@H]3NC(=O)CO[C@H]3CC2)c(C)[nH+]1 ZINC000257341013 190037193 /nfs/dbraw/zinc/03/71/93/190037193.db2.gz ZILWNGYULCVBFP-AAEUAGOBSA-N 2 2 292.383 0.760 40 0 CCABLP CCc1[nH]c(C[N@H+]2CC[C@@H]3NC(=O)CO[C@H]3CC2)c(C)[nH+]1 ZINC000257341013 190037194 /nfs/dbraw/zinc/03/71/94/190037194.db2.gz ZILWNGYULCVBFP-AAEUAGOBSA-N 2 2 292.383 0.760 40 0 CCABLP C[NH+]1CCC(C(=O)NCCCn2cc[nH+]c2)CC1 ZINC000201736118 523751515 /nfs/dbraw/zinc/75/15/15/523751515.db2.gz KYJOTMRYVIXLRE-UHFFFAOYSA-N 2 2 250.346 0.731 40 0 CCABLP O=C1[C@@H](C[NH+]2CCOCC2)CC[C@@H]1C[NH+]1CCOCC1 ZINC000031924356 348128872 /nfs/dbraw/zinc/12/88/72/348128872.db2.gz FGJDJQZYWYTSJE-ZIAGYGMSSA-N 2 2 282.384 0.246 40 0 CCABLP C[NH+]1CCC([NH2+]C2(Cc3cc(CO)on3)COC2)CC1 ZINC000067898076 348789806 /nfs/dbraw/zinc/78/98/06/348789806.db2.gz ZIEIITANRCOMCT-UHFFFAOYSA-N 2 2 281.356 0.162 40 0 biogenic,in-vitro CCABLP CNc1cc(-c2cccnc2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000328965871 202133261 /nfs/dbraw/zinc/13/32/61/202133261.db2.gz CFWKGINMEUAUEK-UHFFFAOYSA-N 2 2 286.383 0.788 40 0 CCABLP C[N@@H+]1C[C@@H]2C[NH+](C3CCOCC3)CCN2C(C)(C)C1 ZINC000253407142 389268012 /nfs/dbraw/zinc/26/80/12/389268012.db2.gz VPYQZLCWOYLFMC-CQSZACIVSA-N 2 2 267.417 0.876 40 0 biogenic,in-vitro CCABLP C[N@H+]1C[C@@H]2C[NH+](C3CCOCC3)CCN2C(C)(C)C1 ZINC000253407142 389268014 /nfs/dbraw/zinc/26/80/14/389268014.db2.gz VPYQZLCWOYLFMC-CQSZACIVSA-N 2 2 267.417 0.876 40 0 biogenic,in-vitro CCABLP C[NH+]1C[C@@H]2C[N@@H+](C3CCOCC3)CCN2C(C)(C)C1 ZINC000253407142 389268016 /nfs/dbraw/zinc/26/80/16/389268016.db2.gz VPYQZLCWOYLFMC-CQSZACIVSA-N 2 2 267.417 0.876 40 0 biogenic,in-vitro CCABLP C[NH+]1C[C@@H]2C[N@H+](C3CCOCC3)CCN2C(C)(C)C1 ZINC000253407142 389268019 /nfs/dbraw/zinc/26/80/19/389268019.db2.gz VPYQZLCWOYLFMC-CQSZACIVSA-N 2 2 267.417 0.876 40 0 biogenic,in-vitro CCABLP O[C@@H]1[C@@H](n2cc[nH+]c2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]CC1CCCC1 ZINC000952845022 841564384 /nfs/dbraw/zinc/56/43/84/841564384.db2.gz YZBPLUPLFVQHJX-ARILJUKYSA-N 2 2 293.367 0.689 40 0 biogenic,in-vitro CCABLP CN(C)C1=[NH+][C@H]2CC[N@H+](Cc3ccccc3)C[C@H]2C(=O)N1 ZINC000255190795 352541802 /nfs/dbraw/zinc/54/18/02/352541802.db2.gz ZNDPYMCCPVUIBW-KGLIPLIRSA-N 2 2 286.379 0.925 40 0 CCABLP CN(C)C1=[NH+][C@H]2CC[N@@H+](Cc3ccccc3)C[C@H]2C(=O)N1 ZINC000255190795 352541806 /nfs/dbraw/zinc/54/18/06/352541806.db2.gz ZNDPYMCCPVUIBW-KGLIPLIRSA-N 2 2 286.379 0.925 40 0 CCABLP [NH3+]CC(=O)N1Cc2[nH+]ccn2C[C@@H]1c1ccccc1 ZINC000257210778 190012222 /nfs/dbraw/zinc/01/22/22/190012222.db2.gz BWDWUYNKRRUPNW-GFCCVEGCSA-N 2 2 256.309 0.925 40 0 CCABLP CNC(=O)c1cccc([C@H]2C[NH2+]CCN2Cc2[nH]cc[nH+]2)c1 ZINC000257327953 190034975 /nfs/dbraw/zinc/03/49/75/190034975.db2.gz XDMUCVHPKUEBCY-CQSZACIVSA-N 2 2 299.378 0.916 40 0 CCABLP C[N@@H+]1C[C@H](c2ccccc2)[C@H]2C[NH+](CC(N)=O)CC[C@H]21 ZINC000257337948 190036590 /nfs/dbraw/zinc/03/65/90/190036590.db2.gz YVCRSNAQXGQURM-RBSFLKMASA-N 2 2 273.380 0.891 40 0 CCABLP C[N@H+]1C[C@H](c2ccccc2)[C@H]2C[NH+](CC(N)=O)CC[C@H]21 ZINC000257337948 190036591 /nfs/dbraw/zinc/03/65/91/190036591.db2.gz YVCRSNAQXGQURM-RBSFLKMASA-N 2 2 273.380 0.891 40 0 CCABLP C[NH+]1C[C@H](c2ccccc2)[C@H]2C[N@H+](CC(N)=O)CC[C@H]21 ZINC000257337948 190036592 /nfs/dbraw/zinc/03/65/92/190036592.db2.gz YVCRSNAQXGQURM-RBSFLKMASA-N 2 2 273.380 0.891 40 0 CCABLP C[NH+]1C[C@H](c2ccccc2)[C@H]2C[N@@H+](CC(N)=O)CC[C@H]21 ZINC000257337948 190036593 /nfs/dbraw/zinc/03/65/93/190036593.db2.gz YVCRSNAQXGQURM-RBSFLKMASA-N 2 2 273.380 0.891 40 0 CCABLP C[NH+](C)Cc1nnc2n1CC[N@@H+](Cc1ccccn1)CC2 ZINC000096259863 389058095 /nfs/dbraw/zinc/05/80/95/389058095.db2.gz DBNHQXJDTDRUBZ-UHFFFAOYSA-N 2 2 286.383 0.793 40 0 CCABLP C[NH+](C)Cc1nnc2n1CC[N@H+](Cc1ccccn1)CC2 ZINC000096259863 389058099 /nfs/dbraw/zinc/05/80/99/389058099.db2.gz DBNHQXJDTDRUBZ-UHFFFAOYSA-N 2 2 286.383 0.793 40 0 CCABLP [NH3+]C1CCN(C2=[NH+]CC(=O)N2c2ccccc2)CC1 ZINC000096517166 389063266 /nfs/dbraw/zinc/06/32/66/389063266.db2.gz NXVXYPLMDSMJRN-UHFFFAOYSA-N 2 2 258.325 0.812 40 0 CCABLP CCCS(=O)(=O)N1Cc2c[nH+]cn2[C@@H](C[NH+](C)C)C1 ZINC000248154555 276020191 /nfs/dbraw/zinc/02/01/91/276020191.db2.gz YSZVXKBGBUSVCK-LBPRGKRZSA-N 2 2 286.401 0.541 40 0 CCABLP CN(C)C(=O)C[N@@H+]1C[C@H]2C[NH+](Cc3ccccn3)C[C@H]2C1 ZINC000096161618 389046305 /nfs/dbraw/zinc/04/63/05/389046305.db2.gz RHDDDDUIQXOMJA-OKILXGFUSA-N 2 2 288.395 0.533 40 0 CCABLP CN(C)C(=O)C[N@H+]1C[C@H]2C[NH+](Cc3ccccn3)C[C@H]2C1 ZINC000096161618 389046307 /nfs/dbraw/zinc/04/63/07/389046307.db2.gz RHDDDDUIQXOMJA-OKILXGFUSA-N 2 2 288.395 0.533 40 0 CCABLP CN(C)C(=O)C[NH+]1C[C@H]2C[N@H+](Cc3ccccn3)C[C@H]2C1 ZINC000096161618 389046308 /nfs/dbraw/zinc/04/63/08/389046308.db2.gz RHDDDDUIQXOMJA-OKILXGFUSA-N 2 2 288.395 0.533 40 0 CCABLP CN(C)C(=O)C[NH+]1C[C@H]2C[N@@H+](Cc3ccccn3)C[C@H]2C1 ZINC000096161618 389046312 /nfs/dbraw/zinc/04/63/12/389046312.db2.gz RHDDDDUIQXOMJA-OKILXGFUSA-N 2 2 288.395 0.533 40 0 CCABLP Cn1cc[nH+]c1CNC(=O)c1cncc([C@H]2CCC[NH2+]2)n1 ZINC000072365717 176380991 /nfs/dbraw/zinc/38/09/91/176380991.db2.gz WJMMCFGIDRQNLR-SNVBAGLBSA-N 2 2 286.339 0.565 40 0 CCABLP CN(C)C(=O)C[N@@H+]1CCO[C@@H](CCc2cc[nH+]c(N)c2)C1 ZINC000257229251 190016151 /nfs/dbraw/zinc/01/61/51/190016151.db2.gz FXIYXTSHBFRZSW-ZDUSSCGKSA-N 2 2 292.383 0.385 40 0 CCABLP CN(C)C(=O)C[N@H+]1CCO[C@@H](CCc2cc[nH+]c(N)c2)C1 ZINC000257229251 190016152 /nfs/dbraw/zinc/01/61/52/190016152.db2.gz FXIYXTSHBFRZSW-ZDUSSCGKSA-N 2 2 292.383 0.385 40 0 CCABLP c1ccc(NC[C@@H]2CO[C@]3(C2)C[NH2+]CCOC3)[nH+]c1 ZINC000096240672 389055267 /nfs/dbraw/zinc/05/52/67/389055267.db2.gz ITBFLGIOFHPMNO-TZMCWYRMSA-N 2 2 263.341 0.889 40 0 CCABLP [NH3+]CC(=O)N1CCC[C@H]1c1nccnc1-n1cc[nH+]c1 ZINC000072367519 176381671 /nfs/dbraw/zinc/38/16/71/176381671.db2.gz OLDFAQUFDCMSEL-JTQLQIEISA-N 2 2 272.312 0.285 40 0 CCABLP COc1ccc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc1OC ZINC000022074978 262344466 /nfs/dbraw/zinc/34/44/66/262344466.db2.gz VOGXSQSRKXNNHE-LLVKDONJSA-N 2 2 268.357 0.764 40 0 CCABLP OCC[NH2+][C@@H]1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1O ZINC000019334331 348059654 /nfs/dbraw/zinc/05/96/54/348059654.db2.gz KRBKAPSBHWQYFR-ZIAGYGMSSA-N 2 2 268.332 0.343 40 0 CCABLP OCC[NH2+][C@@H]1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1O ZINC000019334331 348059656 /nfs/dbraw/zinc/05/96/56/348059656.db2.gz KRBKAPSBHWQYFR-ZIAGYGMSSA-N 2 2 268.332 0.343 40 0 CCABLP CCOC(=O)[C@@H](C[NH3+])[C@](C)(CC)[NH+]1CCOCC1 ZINC000072210444 388959978 /nfs/dbraw/zinc/95/99/78/388959978.db2.gz RDXLJGOSDRQMHO-YPMHNXCESA-N 2 2 258.362 0.625 40 0 CCABLP c1[nH+]c2n(c1CN1CCOCC1)CC[N@@H+](CC1CC1)CC2 ZINC000096196915 389050261 /nfs/dbraw/zinc/05/02/61/389050261.db2.gz CLAURQTWWRGEHM-UHFFFAOYSA-N 2 2 290.411 0.983 40 0 CCABLP c1[nH+]c2n(c1CN1CCOCC1)CC[N@H+](CC1CC1)CC2 ZINC000096196915 389050266 /nfs/dbraw/zinc/05/02/66/389050266.db2.gz CLAURQTWWRGEHM-UHFFFAOYSA-N 2 2 290.411 0.983 40 0 CCABLP Cn1cc(C[N@@H+]2CCc3c(C[NH+](C)C)[nH]nc3C2)cn1 ZINC000096255837 389058105 /nfs/dbraw/zinc/05/81/05/389058105.db2.gz YGBWVBBMHJOZGQ-UHFFFAOYSA-N 2 2 274.372 0.763 40 0 CCABLP Cn1cc(C[N@H+]2CCc3c(C[NH+](C)C)[nH]nc3C2)cn1 ZINC000096255837 389058108 /nfs/dbraw/zinc/05/81/08/389058108.db2.gz YGBWVBBMHJOZGQ-UHFFFAOYSA-N 2 2 274.372 0.763 40 0 CCABLP Cn1cc(C[N@@H+]2CCc3c(C[NH+](C)C)n[nH]c3C2)cn1 ZINC000096255837 389058110 /nfs/dbraw/zinc/05/81/10/389058110.db2.gz YGBWVBBMHJOZGQ-UHFFFAOYSA-N 2 2 274.372 0.763 40 0 CCABLP Cn1cc(C[N@H+]2CCc3c(C[NH+](C)C)n[nH]c3C2)cn1 ZINC000096255837 389058113 /nfs/dbraw/zinc/05/81/13/389058113.db2.gz YGBWVBBMHJOZGQ-UHFFFAOYSA-N 2 2 274.372 0.763 40 0 CCABLP Cn1cc(CN2Cc3[nH+]ccn3C[C@@H](C[NH+](C)C)C2)cn1 ZINC000096059174 185079424 /nfs/dbraw/zinc/07/94/24/185079424.db2.gz BSMYYCZMIIYUFQ-AWEZNQCLSA-N 2 2 288.399 0.810 40 0 CCABLP C[NH+]1CCC(O)(c2csc(C[N@@H+]3CC[C@@H](O)C3)n2)CC1 ZINC000225465068 352006269 /nfs/dbraw/zinc/00/62/69/352006269.db2.gz WFSCTDDHDVSYNV-LLVKDONJSA-N 2 2 297.424 0.623 40 0 biogenic,in-vitro CCABLP C[NH+]1CCC(O)(c2csc(C[N@H+]3CC[C@@H](O)C3)n2)CC1 ZINC000225465068 352006271 /nfs/dbraw/zinc/00/62/71/352006271.db2.gz WFSCTDDHDVSYNV-LLVKDONJSA-N 2 2 297.424 0.623 40 0 biogenic,in-vitro CCABLP CN(C)C(=O)N1Cc2[nH+]ccn2C[C@@H](C[NH+](C)C)C1 ZINC000096059193 276799961 /nfs/dbraw/zinc/79/99/61/276799961.db2.gz YSPOWNFCUAQSJB-LLVKDONJSA-N 2 2 265.361 0.558 40 0 CCABLP C[NH+]1CCN(Cc2cn3c(n2)C[N@@H+](CC2CC2)CC3)CC1 ZINC000096197318 389050778 /nfs/dbraw/zinc/05/07/78/389050778.db2.gz VTBNYRFWWXGJFZ-UHFFFAOYSA-N 2 2 289.427 0.856 40 0 CCABLP C[NH+]1CCN(Cc2cn3c(n2)C[N@H+](CC2CC2)CC3)CC1 ZINC000096197318 389050779 /nfs/dbraw/zinc/05/07/79/389050779.db2.gz VTBNYRFWWXGJFZ-UHFFFAOYSA-N 2 2 289.427 0.856 40 0 CCABLP OCC[N@@H+]1CCO[C@@H]2[C@H](Cn3cc[nH+]c3)CC[C@@H]21 ZINC000096250348 389057395 /nfs/dbraw/zinc/05/73/95/389057395.db2.gz PHGYABWWMIDBIO-RWMBFGLXSA-N 2 2 251.330 0.355 40 0 CCABLP OCC[N@H+]1CCO[C@@H]2[C@H](Cn3cc[nH+]c3)CC[C@@H]21 ZINC000096250348 389057397 /nfs/dbraw/zinc/05/73/97/389057397.db2.gz PHGYABWWMIDBIO-RWMBFGLXSA-N 2 2 251.330 0.355 40 0 CCABLP C[NH+]1CCN(S(=O)(=O)c2ccc(CC[NH3+])cc2)CC1 ZINC000011849341 388775466 /nfs/dbraw/zinc/77/54/66/388775466.db2.gz UTGNHYIXFVFSPD-UHFFFAOYSA-N 2 2 283.397 0.124 40 0 CCABLP Cn1nccc1C(=O)N1Cc2c[nH+]cn2[C@@H](C[NH+](C)C)C1 ZINC000306143633 389090382 /nfs/dbraw/zinc/09/03/82/389090382.db2.gz YHFGLPKKTMACBF-LBPRGKRZSA-N 2 2 288.355 0.375 40 0 CCABLP CCc1[nH]c(C[N@@H+]2C[C@@H](CC(N)=O)[C@@H](OC)C2)c(C)[nH+]1 ZINC000585277470 359259416 /nfs/dbraw/zinc/25/94/16/359259416.db2.gz MAOMNOZBUKZLOX-PWSUYJOCSA-N 2 2 280.372 0.603 40 0 CCABLP CCc1[nH]c(C[N@H+]2C[C@@H](CC(N)=O)[C@@H](OC)C2)c(C)[nH+]1 ZINC000585277470 359259420 /nfs/dbraw/zinc/25/94/20/359259420.db2.gz MAOMNOZBUKZLOX-PWSUYJOCSA-N 2 2 280.372 0.603 40 0 CCABLP NC(=O)C[N@@H+]1CCC[C@H](c2nccnc2-n2cc[nH+]c2)C1 ZINC000072367825 176382556 /nfs/dbraw/zinc/38/25/56/176382556.db2.gz FUHVQDTZMNHIJQ-NSHDSACASA-N 2 2 286.339 0.327 40 0 CCABLP NC(=O)C[N@H+]1CCC[C@H](c2nccnc2-n2cc[nH+]c2)C1 ZINC000072367825 176382557 /nfs/dbraw/zinc/38/25/57/176382557.db2.gz FUHVQDTZMNHIJQ-NSHDSACASA-N 2 2 286.339 0.327 40 0 CCABLP CCS(=O)(=O)N1Cc2[nH+]ccn2C[C@@H](C[NH+](C)C)C1 ZINC000096059192 280016915 /nfs/dbraw/zinc/01/69/15/280016915.db2.gz NOETUIRVZHUCBQ-LLVKDONJSA-N 2 2 286.401 0.226 40 0 CCABLP COCc1cc(CC2([NH2+]C3CC[NH+](C)CC3)COC2)no1 ZINC000067897979 348789585 /nfs/dbraw/zinc/78/95/85/348789585.db2.gz QZOPSNCLCAJFGW-UHFFFAOYSA-N 2 2 295.383 0.816 40 0 biogenic,in-vitro CCABLP C[N@@H+]1C[C@@H]2COCCN2C2(C[NH+](CC3CCOCC3)C2)C1 ZINC000604381831 363193028 /nfs/dbraw/zinc/19/30/28/363193028.db2.gz QSINIHRFYDIRLI-OAHLLOKOSA-N 2 2 295.427 0.114 40 0 biogenic,in-vitro CCABLP C[N@H+]1C[C@@H]2COCCN2C2(C[NH+](CC3CCOCC3)C2)C1 ZINC000604381831 363193033 /nfs/dbraw/zinc/19/30/33/363193033.db2.gz QSINIHRFYDIRLI-OAHLLOKOSA-N 2 2 295.427 0.114 40 0 biogenic,in-vitro CCABLP Cc1cc(=O)[nH]c(NC(=[NH2+])NCC[NH+]2CCCCC2)n1 ZINC000009926738 170390939 /nfs/dbraw/zinc/39/09/39/170390939.db2.gz JGODCNYCEYRGSC-UHFFFAOYSA-N 2 2 278.360 0.500 40 0 CCABLP C[NH+](C)C/C=C/C(=O)N[C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000585288939 359261659 /nfs/dbraw/zinc/26/16/59/359261659.db2.gz BWKQINQVFVLLBP-QVNSMQEOSA-N 2 2 292.383 0.572 40 0 CCABLP CCc1[nH]c(C[N@@H+]2CC[C@H](O)[C@@H](NC(C)=O)CC2)c(C)[nH+]1 ZINC000257322399 389269322 /nfs/dbraw/zinc/26/93/22/389269322.db2.gz WFVAXUXMOXGUHJ-JSGCOSHPSA-N 2 2 294.399 0.742 40 0 CCABLP CCc1[nH]c(C[N@H+]2CC[C@H](O)[C@@H](NC(C)=O)CC2)c(C)[nH+]1 ZINC000257322399 389269325 /nfs/dbraw/zinc/26/93/25/389269325.db2.gz WFVAXUXMOXGUHJ-JSGCOSHPSA-N 2 2 294.399 0.742 40 0 CCABLP COc1cc(N2Cc3c[nH+]cn3[C@H](C[NH+](C)C)C2)ncn1 ZINC000306142215 286231541 /nfs/dbraw/zinc/23/15/41/286231541.db2.gz WTMZSBGEKJYZJQ-GFCCVEGCSA-N 2 2 288.355 0.805 40 0 CCABLP Cc1ccc(NCc2c[nH+]c3n2CC[NH2+]CC3)nn1 ZINC000096059399 185080648 /nfs/dbraw/zinc/08/06/48/185080648.db2.gz RWBNOZUSLPCQOG-UHFFFAOYSA-N 2 2 258.329 0.739 40 0 CCABLP C[N@@H+]1CCC[C@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000081223289 349250715 /nfs/dbraw/zinc/25/07/15/349250715.db2.gz KWCFINWZDNNTQR-LBPRGKRZSA-N 2 2 250.346 0.731 40 0 CCABLP C[N@H+]1CCC[C@H](C(=O)NCCCn2cc[nH+]c2)C1 ZINC000081223289 349250718 /nfs/dbraw/zinc/25/07/18/349250718.db2.gz KWCFINWZDNNTQR-LBPRGKRZSA-N 2 2 250.346 0.731 40 0 CCABLP Cn1cccc1C(=O)N1Cc2c[nH+]cn2[C@H](C[NH+](C)C)C1 ZINC000248157453 352432530 /nfs/dbraw/zinc/43/25/30/352432530.db2.gz ZSZCHIKNOJHRMS-CYBMUJFWSA-N 2 2 287.367 0.980 40 0 CCABLP CCNc1nc(NCC[NH+]2CCOCC2)cc(C2CC2)[nH+]1 ZINC000329042591 202164298 /nfs/dbraw/zinc/16/42/98/202164298.db2.gz SOQQIBLARNSOHO-UHFFFAOYSA-N 2 2 291.399 0.374 40 0 CCABLP NC(=O)C[N@@H+]1CCC[C@H](c2cccc(-n3cc[nH+]c3)n2)C1 ZINC000072355643 176374805 /nfs/dbraw/zinc/37/48/05/176374805.db2.gz DNXNWNJZIFKOOU-LBPRGKRZSA-N 2 2 285.351 0.932 40 0 CCABLP NC(=O)C[N@H+]1CCC[C@H](c2cccc(-n3cc[nH+]c3)n2)C1 ZINC000072355643 176374807 /nfs/dbraw/zinc/37/48/07/176374807.db2.gz DNXNWNJZIFKOOU-LBPRGKRZSA-N 2 2 285.351 0.932 40 0 CCABLP COc1ccc(C[NH2+][C@H](C)C[C@H]2COCC[NH2+]2)cn1 ZINC000133470531 617260255 /nfs/dbraw/zinc/26/02/55/617260255.db2.gz CGKHEMBCSPCMFO-YPMHNXCESA-N 2 2 265.357 0.947 40 0 CCABLP CC(C)(C)CC[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc[nH+]c2)[C@H]1O ZINC000952844611 841565168 /nfs/dbraw/zinc/56/51/68/841565168.db2.gz BCEQKIOZWIOWML-XGFWRYKXSA-N 2 2 295.383 0.935 40 0 biogenic,in-vitro CCABLP CC(C)[C@H]([NH3+])c1nnc(CC[NH+]2CCOCC2)[nH]1 ZINC000095534748 185006204 /nfs/dbraw/zinc/00/62/04/185006204.db2.gz ONQIPEPULBSAOU-NSHDSACASA-N 2 2 253.350 0.335 40 0 CCABLP Cc1[nH+]cc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@H]2C)n1C ZINC000019287328 348058814 /nfs/dbraw/zinc/05/88/14/348058814.db2.gz OWHIFLKUERAHCP-SCDSUCTJSA-N 2 2 264.373 0.368 40 0 CCABLP Cc1[nH+]cc(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C[C@H]2C)n1C ZINC000019287328 348058815 /nfs/dbraw/zinc/05/88/15/348058815.db2.gz OWHIFLKUERAHCP-SCDSUCTJSA-N 2 2 264.373 0.368 40 0 CCABLP Cc1[nH+]cc(CN2C[C@H]3C[C@@H](O)C[N@H+]3C[C@H]2C)n1C ZINC000019287326 348058891 /nfs/dbraw/zinc/05/88/91/348058891.db2.gz OWHIFLKUERAHCP-MPKXVKKWSA-N 2 2 264.373 0.368 40 0 CCABLP Cc1[nH+]cc(CN2C[C@H]3C[C@@H](O)C[N@@H+]3C[C@H]2C)n1C ZINC000019287326 348058892 /nfs/dbraw/zinc/05/88/92/348058892.db2.gz OWHIFLKUERAHCP-MPKXVKKWSA-N 2 2 264.373 0.368 40 0 CCABLP C[NH+](C)CCC[NH2+]CC(=O)N[C@@H]1CCOC(C)(C)C1 ZINC000027666639 348101388 /nfs/dbraw/zinc/10/13/88/348101388.db2.gz SQLAACQTVRCFAC-GFCCVEGCSA-N 2 2 271.405 0.602 40 0 CCABLP C(C[NH+]1CCOCC1)N1CC[NH2+][C@@H]2CCCC[C@H]21 ZINC000218828721 351961828 /nfs/dbraw/zinc/96/18/28/351961828.db2.gz BSDCLFBMYRIFAH-ZIAGYGMSSA-N 2 2 253.390 0.535 40 0 CCABLP CNc1cc(-c2ccncc2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000328975571 202137364 /nfs/dbraw/zinc/13/73/64/202137364.db2.gz FLGSPKYESHAZKJ-UHFFFAOYSA-N 2 2 286.383 0.788 40 0 CCABLP O=C(CCn1cc[nH+]c1)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257339423 190037241 /nfs/dbraw/zinc/03/72/41/190037241.db2.gz ZBRFTOIUHKOOPH-HNNXBMFYSA-N 2 2 292.383 0.332 40 0 CCABLP CCOC(=O)[C@@H](C[NH3+])[C@@](C)(CC)[NH+]1CCOCC1 ZINC000072210445 388959892 /nfs/dbraw/zinc/95/98/92/388959892.db2.gz RDXLJGOSDRQMHO-DGCLKSJQSA-N 2 2 258.362 0.625 40 0 CCABLP C[NH+](C)CCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062718485 388939657 /nfs/dbraw/zinc/93/96/57/388939657.db2.gz UIZKYRHOJMKVHM-UHFFFAOYSA-N 2 2 279.388 0.355 40 0 CCABLP Cn1nc(Cn2cc[nH+]c2)c2c1C[N@@H+]([C@@H]1CCOC1)C2 ZINC000096259111 389057852 /nfs/dbraw/zinc/05/78/52/389057852.db2.gz JAKXIVVQPXCLIF-LLVKDONJSA-N 2 2 273.340 0.769 40 0 CCABLP Cn1nc(Cn2cc[nH+]c2)c2c1C[N@H+]([C@@H]1CCOC1)C2 ZINC000096259111 389057855 /nfs/dbraw/zinc/05/78/55/389057855.db2.gz JAKXIVVQPXCLIF-LLVKDONJSA-N 2 2 273.340 0.769 40 0 CCABLP C[C@H]1CN(c2[nH+]cnc3c2cnn3CC[NH3+])C[C@H](C)O1 ZINC000096524257 389064039 /nfs/dbraw/zinc/06/40/39/389064039.db2.gz KRXBWQANHDQJPZ-UWVGGRQHSA-N 2 2 276.344 0.399 40 0 CCABLP COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(OC)c1OC ZINC000022076140 262344397 /nfs/dbraw/zinc/34/43/97/262344397.db2.gz AEBQXEBURRZCGL-LLVKDONJSA-N 2 2 298.383 0.772 40 0 CCABLP OCC[NH+]1CCN(c2cc[nH+]c(N3CCCCC3)n2)CC1 ZINC000196199953 581102623 /nfs/dbraw/zinc/10/26/23/581102623.db2.gz KWEOJRBZCUFGSB-UHFFFAOYSA-N 2 2 291.399 0.581 40 0 CCABLP CCc1[nH]c(C[N@@H+]2CC[C@@H](OC)[C@H](CC(N)=O)C2)c(C)[nH+]1 ZINC000585276304 359257660 /nfs/dbraw/zinc/25/76/60/359257660.db2.gz HYICWQDLMZIUNH-DGCLKSJQSA-N 2 2 294.399 0.993 40 0 CCABLP CCc1[nH]c(C[N@H+]2CC[C@@H](OC)[C@H](CC(N)=O)C2)c(C)[nH+]1 ZINC000585276304 359257667 /nfs/dbraw/zinc/25/76/67/359257667.db2.gz HYICWQDLMZIUNH-DGCLKSJQSA-N 2 2 294.399 0.993 40 0 CCABLP CC[N@@H+]1CCC[C@H]1C[NH2+]C[C@H](O)COC[C@@H]1CCCO1 ZINC000022877218 388798869 /nfs/dbraw/zinc/79/88/69/388798869.db2.gz YRDKALRBQVJZKD-KKUMJFAQSA-N 2 2 286.416 0.617 40 0 CCABLP CC[N@H+]1CCC[C@H]1C[NH2+]C[C@H](O)COC[C@@H]1CCCO1 ZINC000022877218 388798873 /nfs/dbraw/zinc/79/88/73/388798873.db2.gz YRDKALRBQVJZKD-KKUMJFAQSA-N 2 2 286.416 0.617 40 0 CCABLP