smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@H](COCC[NH+]1CCOCC1)C[NH+]1CCOCC1 ZINC000033404359 351383720 /nfs/dbraw/zinc/38/37/20/351383720.db2.gz WBSKTCIHQANSCJ-ZDUSSCGKSA-N 2 2 274.361 -0.972 40 0 CBABLP C[NH+](C)C[C@]1(O)CCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000205685819 372864823 /nfs/dbraw/zinc/86/48/23/372864823.db2.gz DURRQKOSCKEPAO-GFCCVEGCSA-N 2 2 252.318 -0.523 40 0 CBABLP CN(C)C(=O)[C@@H]1CN(Cc2c[nH+]cn2C)CC[N@H+](C)C1 ZINC000257342192 190036913 /nfs/dbraw/zinc/03/69/13/190036913.db2.gz ZNMMKYGISQOBRG-LBPRGKRZSA-N 2 2 279.388 -0.128 40 0 CBABLP CN(C)C(=O)[C@@H]1CN(Cc2c[nH+]cn2C)CC[N@@H+](C)C1 ZINC000257342192 190036914 /nfs/dbraw/zinc/03/69/14/190036914.db2.gz ZNMMKYGISQOBRG-LBPRGKRZSA-N 2 2 279.388 -0.128 40 0 CBABLP CCCOC[C@@H](O)C[NH2+]CC[NH2+]C[C@H](O)COCCC ZINC000022584251 171392639 /nfs/dbraw/zinc/39/26/39/171392639.db2.gz WOWNKDYHQPHOAE-KBPBESRZSA-N 2 2 292.420 -0.259 40 0 CBABLP CN(C)C(=O)[C@H]1C[N@H+](C)CCN1Cc1[nH+]ccn1C ZINC000072368047 176382870 /nfs/dbraw/zinc/38/28/70/176382870.db2.gz YRNJTVFUBPAAFN-LLVKDONJSA-N 2 2 265.361 -0.376 40 0 CBABLP CN(C)C(=O)[C@H]1C[N@@H+](C)CCN1Cc1[nH+]ccn1C ZINC000072368047 176382871 /nfs/dbraw/zinc/38/28/71/176382871.db2.gz YRNJTVFUBPAAFN-LLVKDONJSA-N 2 2 265.361 -0.376 40 0 CBABLP CN(C)C(=O)[C@@H]1CN(Cc2[nH]cc[nH+]2)CC[N@H+](C)C1 ZINC000257281751 190026342 /nfs/dbraw/zinc/02/63/42/190026342.db2.gz OQVURMCWOOCYEQ-NSHDSACASA-N 2 2 265.361 -0.139 40 0 CBABLP CN(C)C(=O)[C@@H]1CN(Cc2[nH]cc[nH+]2)CC[N@@H+](C)C1 ZINC000257281751 190026343 /nfs/dbraw/zinc/02/63/43/190026343.db2.gz OQVURMCWOOCYEQ-NSHDSACASA-N 2 2 265.361 -0.139 40 0 CBABLP CCS(=O)(=O)C1(C[NH+]2CCOCC2)CC[NH2+]CC1 ZINC000217930893 352234099 /nfs/dbraw/zinc/23/40/99/352234099.db2.gz IHHHCJWHCXOCCU-UHFFFAOYSA-N 2 2 276.402 -0.125 40 0 CBABLP C[N@@H+]1C[C@@H]2COCCN2C2(CN(Cc3c[nH+]c[nH]3)C2)C1 ZINC000604381907 355725377 /nfs/dbraw/zinc/72/53/77/355725377.db2.gz UWXOBGGXMREOGZ-CYBMUJFWSA-N 2 2 277.372 -0.390 40 0 biogenic,in-vitro CBABLP C[N@H+]1C[C@@H]2COCCN2C2(CN(Cc3c[nH+]c[nH]3)C2)C1 ZINC000604381907 355725378 /nfs/dbraw/zinc/72/53/78/355725378.db2.gz UWXOBGGXMREOGZ-CYBMUJFWSA-N 2 2 277.372 -0.390 40 0 biogenic,in-vitro CBABLP C[N@@H+]1C[C@@H]2COCCN2C2(CN(Cc3c[nH]c[nH+]3)C2)C1 ZINC000604381907 355725379 /nfs/dbraw/zinc/72/53/79/355725379.db2.gz UWXOBGGXMREOGZ-CYBMUJFWSA-N 2 2 277.372 -0.390 40 0 biogenic,in-vitro CBABLP C[N@H+]1C[C@@H]2COCCN2C2(CN(Cc3c[nH]c[nH+]3)C2)C1 ZINC000604381907 355725380 /nfs/dbraw/zinc/72/53/80/355725380.db2.gz UWXOBGGXMREOGZ-CYBMUJFWSA-N 2 2 277.372 -0.390 40 0 biogenic,in-vitro CBABLP C[C@@H](O)C[N@H+](C[C@H](C)O)CN1CC[NH+](C[C@H](C)O)CC1 ZINC000019326848 351349524 /nfs/dbraw/zinc/34/95/24/351349524.db2.gz SAMYSSLHBYZUEG-MELADBBJSA-N 2 2 289.420 -0.994 40 0 CBABLP C[C@@H](O)C[N@@H+](C[C@H](C)O)CN1CC[NH+](C[C@H](C)O)CC1 ZINC000019326848 351349526 /nfs/dbraw/zinc/34/95/26/351349526.db2.gz SAMYSSLHBYZUEG-MELADBBJSA-N 2 2 289.420 -0.994 40 0 CBABLP CC(=O)NCC(=O)N1Cc2[nH+]ccn2C[C@@H](C[NH+](C)C)C1 ZINC000096066903 351772710 /nfs/dbraw/zinc/77/27/10/351772710.db2.gz JMJBKWJVORDNBB-GFCCVEGCSA-N 2 2 293.371 -0.461 40 0 CBABLP CC1CC[NH+]([C@H]2[C@@H](C[NH+](C)C)O[C@@H](CO)[C@H]2O)CC1 ZINC000020466036 171209242 /nfs/dbraw/zinc/20/92/42/171209242.db2.gz LIDOBJLELNGKTO-ZOBORPQBSA-N 2 2 272.389 -0.231 40 0 biogenic,in-vitro CBABLP C[NH+](C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCCC1 ZINC000020465734 171209429 /nfs/dbraw/zinc/20/94/29/171209429.db2.gz LKAKFPMASSTTNS-MROQNXINSA-N 2 2 258.362 -0.477 40 0 biogenic,in-vitro CBABLP C[C@@]1(O)CCOC[C@H]1[NH2+]CC[NH2+][C@H]1COCC[C@@]1(C)O ZINC000022592136 279174464 /nfs/dbraw/zinc/17/44/64/279174464.db2.gz HGGBXLHXQOKCHV-XJFOESAGSA-N 2 2 288.388 -0.755 40 0 CBABLP C[C@@H](O)C[NH+](C[C@@H](C)O)CN1CC[NH+](C[C@H](C)O)CC1 ZINC000019326842 351348960 /nfs/dbraw/zinc/34/89/60/351348960.db2.gz SAMYSSLHBYZUEG-BFHYXJOUSA-N 2 2 289.420 -0.994 40 0 CBABLP CCCOC[C@H](O)C[NH2+]CC[NH2+]C[C@H](O)COCCC ZINC000022947455 351357683 /nfs/dbraw/zinc/35/76/83/351357683.db2.gz WOWNKDYHQPHOAE-OKILXGFUSA-N 2 2 292.420 -0.259 40 0 CBABLP Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)C[NH2+]C2 ZINC000306127583 352752569 /nfs/dbraw/zinc/75/25/69/352752569.db2.gz GCVSUQVXUZDOFG-GFCCVEGCSA-N 2 2 280.372 -0.044 40 0 CBABLP CNC(=O)[C@@H]1CN(c2cc[nH+]c(C)n2)CC[N@H+](C)C1 ZINC000257264431 372903085 /nfs/dbraw/zinc/90/30/85/372903085.db2.gz LUHZAYKPAREWKR-NSHDSACASA-N 2 2 263.345 -0.101 40 0 CBABLP CNC(=O)[C@@H]1CN(c2cc[nH+]c(C)n2)CC[N@@H+](C)C1 ZINC000257264431 372903092 /nfs/dbraw/zinc/90/30/92/372903092.db2.gz LUHZAYKPAREWKR-NSHDSACASA-N 2 2 263.345 -0.101 40 0 CBABLP Cn1cc[nH+]c1CN1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257235426 190017112 /nfs/dbraw/zinc/01/71/12/190017112.db2.gz GXUPCKMNVCTNOZ-SNVBAGLBSA-N 2 2 251.334 -0.731 40 0 CBABLP Cn1cc[nH+]c1CN1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257235426 190017113 /nfs/dbraw/zinc/01/71/13/190017113.db2.gz GXUPCKMNVCTNOZ-SNVBAGLBSA-N 2 2 251.334 -0.731 40 0 CBABLP C[C@@]1(O)CCOC[C@H]1[NH2+]CC[NH2+][C@@H]1COCC[C@]1(C)O ZINC000022592141 279174335 /nfs/dbraw/zinc/17/43/35/279174335.db2.gz HGGBXLHXQOKCHV-SYQHCUMBSA-N 2 2 288.388 -0.755 40 0 CBABLP C[NH+]1CCC([N@@H+]2C[C@@H](O)[C@H](NC(=O)c3ccn[nH]3)C2)CC1 ZINC000257305495 352386083 /nfs/dbraw/zinc/38/60/83/352386083.db2.gz SQHAVUCRJOAQDN-CHWSQXEVSA-N 2 2 293.371 -0.721 40 0 CBABLP C[NH+]1CCC([N@H+]2C[C@@H](O)[C@H](NC(=O)c3ccn[nH]3)C2)CC1 ZINC000257305495 352386087 /nfs/dbraw/zinc/38/60/87/352386087.db2.gz SQHAVUCRJOAQDN-CHWSQXEVSA-N 2 2 293.371 -0.721 40 0 CBABLP Cn1ncc(C[NH3+])c1COCC[NH+]1CCOCC1 ZINC000408717339 353927263 /nfs/dbraw/zinc/92/72/63/353927263.db2.gz YPIVXHROQXJTHA-UHFFFAOYSA-N 2 2 254.334 -0.272 40 0 CBABLP O=C(Cc1c[nH+]c[nH]1)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257236043 190017135 /nfs/dbraw/zinc/01/71/35/190017135.db2.gz HAONSICZOCNGCQ-AWEZNQCLSA-N 2 2 294.355 -0.752 40 0 CBABLP CN(C)S(=O)(=O)N1Cc2c[nH+]cn2[C@H](C[NH+](C)C)C1 ZINC000306133042 419614350 /nfs/dbraw/zinc/61/43/50/419614350.db2.gz LZWMMEIGUNRLBJ-LLVKDONJSA-N 2 2 287.389 -0.392 40 0 CBABLP CN1CC[NH+](CC2(S(C)(=O)=O)CC[NH2+]CC2)CC1 ZINC000217931015 290041418 /nfs/dbraw/zinc/04/14/18/290041418.db2.gz PEFGKQFXFVTICZ-UHFFFAOYSA-N 2 2 275.418 -0.599 40 0 CBABLP CC(C)[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc[nH+]c2)[C@H]1O ZINC000952844963 790933462 /nfs/dbraw/zinc/93/34/62/790933462.db2.gz XCFDBRIZMQWLOA-PZWNZHSQSA-N 2 2 253.302 -0.093 40 0 biogenic,in-vitro CBABLP CN(C)C(=O)C[C@H]1C[N@@H+](C2CC[NH+](C)CC2)C[C@@H]1O ZINC000585276590 355047477 /nfs/dbraw/zinc/04/74/77/355047477.db2.gz PZBGMRLAIOHROV-AAEUAGOBSA-N 2 2 269.389 -0.148 40 0 CBABLP CN(C)C(=O)C[C@H]1C[N@H+](C2CC[NH+](C)CC2)C[C@@H]1O ZINC000585276590 355047481 /nfs/dbraw/zinc/04/74/81/355047481.db2.gz PZBGMRLAIOHROV-AAEUAGOBSA-N 2 2 269.389 -0.148 40 0 CBABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH]c[nH+]2)CC[N@H+](C)C1 ZINC000257210943 190012102 /nfs/dbraw/zinc/01/21/02/190012102.db2.gz BWUWCJNOCOTEOC-LLVKDONJSA-N 2 2 265.361 -0.139 40 0 CBABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH]c[nH+]2)CC[N@@H+](C)C1 ZINC000257210943 190012103 /nfs/dbraw/zinc/01/21/03/190012103.db2.gz BWUWCJNOCOTEOC-LLVKDONJSA-N 2 2 265.361 -0.139 40 0 CBABLP CN(C)C(=O)[C@@H]1CN(Cc2c[nH]c[nH+]2)CC[N@H+](C)C1 ZINC000257210944 190012411 /nfs/dbraw/zinc/01/24/11/190012411.db2.gz BWUWCJNOCOTEOC-NSHDSACASA-N 2 2 265.361 -0.139 40 0 CBABLP CN(C)C(=O)[C@@H]1CN(Cc2c[nH]c[nH+]2)CC[N@@H+](C)C1 ZINC000257210944 190012412 /nfs/dbraw/zinc/01/24/12/190012412.db2.gz BWUWCJNOCOTEOC-NSHDSACASA-N 2 2 265.361 -0.139 40 0 CBABLP C[N@H+](CCO)[C@H]1[C@H]([NH3+])C[C@@H](Oc2ccccc2)[C@@H]1O ZINC000257215528 190013349 /nfs/dbraw/zinc/01/33/49/190013349.db2.gz CQOMBUPLNUVTPG-MQYQWHSLSA-N 2 2 266.341 -0.181 40 0 CBABLP C[N@@H+](CCO)[C@H]1[C@H]([NH3+])C[C@@H](Oc2ccccc2)[C@@H]1O ZINC000257215528 190013350 /nfs/dbraw/zinc/01/33/50/190013350.db2.gz CQOMBUPLNUVTPG-MQYQWHSLSA-N 2 2 266.341 -0.181 40 0 CBABLP C[NH+](C)C[C@]1(O)CCN(C(=O)CCn2cc[nH+]c2)C1 ZINC000257287353 190027391 /nfs/dbraw/zinc/02/73/91/190027391.db2.gz PPOAFSMSIDYJTF-CYBMUJFWSA-N 2 2 266.345 -0.202 40 0 CBABLP CN(C)C(=O)CO[C@H]1COCC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000096296512 419474795 /nfs/dbraw/zinc/47/47/95/419474795.db2.gz AVANGWASYSUYLT-CQSZACIVSA-N 2 2 299.415 -0.114 40 0 biogenic,in-vitro CBABLP CN(C)C(=O)CO[C@H]1COCC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000096296512 419474805 /nfs/dbraw/zinc/47/48/05/419474805.db2.gz AVANGWASYSUYLT-CQSZACIVSA-N 2 2 299.415 -0.114 40 0 biogenic,in-vitro CBABLP CN(C)[C@H](COC(C[NH+](C)C)C[NH+](C)C)C[NH+](C)C ZINC000255187273 352384082 /nfs/dbraw/zinc/38/40/82/352384082.db2.gz CKSGLWUDMDZNGI-ZDUSSCGKSA-N 3 2 274.453 -0.013 40 0 CBABLP CNc1nc(NCC[NH+]2CCOCC2)cc(C2CC2)[nH+]1 ZINC000329049583 202167634 /nfs/dbraw/zinc/16/76/34/202167634.db2.gz UQSQFXNNMRUQTQ-UHFFFAOYSA-N 2 2 277.372 -0.016 40 0 CBABLP O=C(Cc1c[nH+]c[nH]1)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257236044 190017275 /nfs/dbraw/zinc/01/72/75/190017275.db2.gz HAONSICZOCNGCQ-CQSZACIVSA-N 2 2 294.355 -0.752 40 0 CBABLP C[NH+](C)C[C@@]1(O)CCN(C(=O)CCn2cc[nH+]c2)C1 ZINC000257287354 190027025 /nfs/dbraw/zinc/02/70/25/190027025.db2.gz PPOAFSMSIDYJTF-ZDUSSCGKSA-N 2 2 266.345 -0.202 40 0 CBABLP CC[NH+]1CCC([N@@H+]2CCN(C(C)=O)C[C@@H](C(N)=O)C2)CC1 ZINC000257289196 190027680 /nfs/dbraw/zinc/02/76/80/190027680.db2.gz PXLIGIPWVZKASV-CYBMUJFWSA-N 2 2 296.415 -0.264 40 0 CBABLP CC[NH+]1CCC([N@H+]2CCN(C(C)=O)C[C@@H](C(N)=O)C2)CC1 ZINC000257289196 190027681 /nfs/dbraw/zinc/02/76/81/190027681.db2.gz PXLIGIPWVZKASV-CYBMUJFWSA-N 2 2 296.415 -0.264 40 0 CBABLP C[NH+](C)[C@@H]1CN(C(=O)C[N@H+](C)Cc2cccnc2)C[C@H]1O ZINC000257335956 190036510 /nfs/dbraw/zinc/03/65/10/190036510.db2.gz YMOCREODLGSBTQ-ZIAGYGMSSA-N 2 2 292.383 -0.353 40 0 CBABLP C[NH+](C)[C@@H]1CN(C(=O)C[N@@H+](C)Cc2cccnc2)C[C@H]1O ZINC000257335956 190036511 /nfs/dbraw/zinc/03/65/11/190036511.db2.gz YMOCREODLGSBTQ-ZIAGYGMSSA-N 2 2 292.383 -0.353 40 0 CBABLP CS(=O)(=O)C1(C[NH+]2CCOCC2)CC[NH2+]CC1 ZINC000217930787 286585944 /nfs/dbraw/zinc/58/59/44/286585944.db2.gz XWYONACXSZHZPC-UHFFFAOYSA-N 2 2 262.375 -0.515 40 0 CBABLP C[NH2+][C@@H]1CCC[C@@H]([NH+]2CCN(C(C)=O)CC2)[C@@H]1O ZINC000257298478 277295422 /nfs/dbraw/zinc/29/54/22/277295422.db2.gz RLURFSQCLYLNLR-JHJVBQTASA-N 2 2 255.362 -0.348 40 0 CBABLP CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCC1 ZINC000020465056 279608418 /nfs/dbraw/zinc/60/84/18/279608418.db2.gz MINKIWKBNNDDEK-MROQNXINSA-N 2 2 258.362 -0.431 40 0 biogenic,in-vitro CBABLP C[C@@H](O)C[N@H+](C[C@H](C)O)CN1CC[NH+](C[C@@H](C)O)CC1 ZINC000019326851 351349002 /nfs/dbraw/zinc/34/90/02/351349002.db2.gz SAMYSSLHBYZUEG-MCIONIFRSA-N 2 2 289.420 -0.994 40 0 CBABLP C[C@@H](O)C[N@@H+](C[C@H](C)O)CN1CC[NH+](C[C@@H](C)O)CC1 ZINC000019326851 351349008 /nfs/dbraw/zinc/34/90/08/351349008.db2.gz SAMYSSLHBYZUEG-MCIONIFRSA-N 2 2 289.420 -0.994 40 0 CBABLP CC[NH+]1CCN(C(=O)CSc2nc(N)cc(N)[nH+]2)CC1 ZINC000019929707 351353829 /nfs/dbraw/zinc/35/38/29/351353829.db2.gz AEDJHRPUICUBOL-UHFFFAOYSA-N 2 2 296.400 -0.103 40 0 CBABLP CC[NH+]1CCN(C[C@H](O)C[N@@H+]2CCC[NH2+]CC2)CC1 ZINC000064875854 351587884 /nfs/dbraw/zinc/58/78/84/351587884.db2.gz PEXZEJYXCCADKJ-CQSZACIVSA-N 3 2 270.421 -0.720 40 0 CBABLP CC[NH+]1CCN(C[C@H](O)C[N@H+]2CCC[NH2+]CC2)CC1 ZINC000064875854 351587890 /nfs/dbraw/zinc/58/78/90/351587890.db2.gz PEXZEJYXCCADKJ-CQSZACIVSA-N 3 2 270.421 -0.720 40 0 CBABLP Cn1ccnc1C(=O)NCc1c[nH+]c2n1CC[NH2+]CC2 ZINC000096197083 351773446 /nfs/dbraw/zinc/77/34/46/351773446.db2.gz RZMSTCJUUSXUKI-UHFFFAOYSA-N 2 2 274.328 -0.308 40 0 CBABLP CC[NH+]1CCC([N@@H+]2CCOC[C@@](O)(CC(=O)NC)C2)CC1 ZINC000585280201 355047364 /nfs/dbraw/zinc/04/73/64/355047364.db2.gz ZWMQNDLNZHPXJJ-OAHLLOKOSA-N 2 2 299.415 -0.330 40 0 CBABLP CC[NH+]1CCC([N@H+]2CCOC[C@@](O)(CC(=O)NC)C2)CC1 ZINC000585280201 355047366 /nfs/dbraw/zinc/04/73/66/355047366.db2.gz ZWMQNDLNZHPXJJ-OAHLLOKOSA-N 2 2 299.415 -0.330 40 0 CBABLP CC[NH+]1CCC([N@@H+]2CCOC[C@](O)(CC(=O)NC)C2)CC1 ZINC000585280197 355047681 /nfs/dbraw/zinc/04/76/81/355047681.db2.gz ZWMQNDLNZHPXJJ-HNNXBMFYSA-N 2 2 299.415 -0.330 40 0 CBABLP CC[NH+]1CCC([N@H+]2CCOC[C@](O)(CC(=O)NC)C2)CC1 ZINC000585280197 355047683 /nfs/dbraw/zinc/04/76/83/355047683.db2.gz ZWMQNDLNZHPXJJ-HNNXBMFYSA-N 2 2 299.415 -0.330 40 0 CBABLP C[C@H]([NH3+])C(=O)N1CCC2(Cc3c([nH+]c(N)nc3N)O2)CC1 ZINC000257244866 372903703 /nfs/dbraw/zinc/90/37/03/372903703.db2.gz INDJVBPKCFQCTI-ZETCQYMHSA-N 2 2 292.343 -0.716 40 0 CBABLP C[C@H]([NH3+])C(=O)N1CCC2(Cc3c(nc(N)[nH+]c3N)O2)CC1 ZINC000257244866 372903716 /nfs/dbraw/zinc/90/37/16/372903716.db2.gz INDJVBPKCFQCTI-ZETCQYMHSA-N 2 2 292.343 -0.716 40 0 CBABLP C([C@@H]1CO[C@H](C[NH+]2CCOCC2)CO1)[C@H]1COCC[NH2+]1 ZINC000059483907 419460553 /nfs/dbraw/zinc/46/05/53/419460553.db2.gz QOHHEOYTCNVVBG-BFHYXJOUSA-N 2 2 286.372 -0.519 40 0 CBABLP [NH3+][C@@H]1CCc2c(ccc(=O)n2CC[NH+]2CCOCC2)C1 ZINC000306138115 303474227 /nfs/dbraw/zinc/47/42/27/303474227.db2.gz RPQICAGBWFYOOJ-CYBMUJFWSA-N 2 2 277.368 -0.004 40 0 CBABLP C[N@H+]1Cc2c[nH+]cn2[C@H](C(=O)N2CCOCC2)C1 ZINC000248095183 372888421 /nfs/dbraw/zinc/88/84/21/372888421.db2.gz XHPNKOLRALXQTG-NSHDSACASA-N 2 2 250.302 -0.272 40 0 CBABLP C[N@@H+]1Cc2c[nH+]cn2[C@H](C(=O)N2CCOCC2)C1 ZINC000248095183 372888429 /nfs/dbraw/zinc/88/84/29/372888429.db2.gz XHPNKOLRALXQTG-NSHDSACASA-N 2 2 250.302 -0.272 40 0 CBABLP CNC(=O)[C@H]1CN(Cc2c[nH+]cn2C)CC[N@H+](C)C1 ZINC000257309790 190031489 /nfs/dbraw/zinc/03/14/89/190031489.db2.gz UCKHLLKVOBDLNW-LLVKDONJSA-N 2 2 265.361 -0.470 40 0 CBABLP CNC(=O)[C@H]1CN(Cc2c[nH+]cn2C)CC[N@@H+](C)C1 ZINC000257309790 190031490 /nfs/dbraw/zinc/03/14/90/190031490.db2.gz UCKHLLKVOBDLNW-LLVKDONJSA-N 2 2 265.361 -0.470 40 0 CBABLP CC[NH+]1CCC([N@@H+]2CCN(C(C)=O)C[C@H](C(N)=O)C2)CC1 ZINC000257289197 190027953 /nfs/dbraw/zinc/02/79/53/190027953.db2.gz PXLIGIPWVZKASV-ZDUSSCGKSA-N 2 2 296.415 -0.264 40 0 CBABLP CC[NH+]1CCC([N@H+]2CCN(C(C)=O)C[C@H](C(N)=O)C2)CC1 ZINC000257289197 190027954 /nfs/dbraw/zinc/02/79/54/190027954.db2.gz PXLIGIPWVZKASV-ZDUSSCGKSA-N 2 2 296.415 -0.264 40 0 CBABLP C[C@]1(C(=O)NCCCn2cc[nH+]c2)C[NH2+]CCO1 ZINC000257333534 190035378 /nfs/dbraw/zinc/03/53/78/190035378.db2.gz YBYMOPGNABNLRF-GFCCVEGCSA-N 2 2 252.318 -0.232 40 0 CBABLP C[N@@H+]1CCC[C@@H](c2nnc3n2CC[NH+](CC(N)=O)CC3)C1 ZINC000072367797 176382939 /nfs/dbraw/zinc/38/29/39/176382939.db2.gz DQNRMGQSHWBMDD-LLVKDONJSA-N 2 2 292.387 -0.569 40 0 CBABLP C[N@H+]1CCC[C@@H](c2nnc3n2CC[NH+](CC(N)=O)CC3)C1 ZINC000072367797 176382941 /nfs/dbraw/zinc/38/29/41/176382941.db2.gz DQNRMGQSHWBMDD-LLVKDONJSA-N 2 2 292.387 -0.569 40 0 CBABLP C[NH+]1CCC[C@@H](c2nnc3n2CC[N@@H+](CC(N)=O)CC3)C1 ZINC000072367797 176382943 /nfs/dbraw/zinc/38/29/43/176382943.db2.gz DQNRMGQSHWBMDD-LLVKDONJSA-N 2 2 292.387 -0.569 40 0 CBABLP C[NH+]1CCC[C@@H](c2nnc3n2CC[N@H+](CC(N)=O)CC3)C1 ZINC000072367797 176382944 /nfs/dbraw/zinc/38/29/44/176382944.db2.gz DQNRMGQSHWBMDD-LLVKDONJSA-N 2 2 292.387 -0.569 40 0 CBABLP C([C@H]1COCC[NH2+]1)[C@H]1CO[C@H](C[NH+]2CCOCC2)CO1 ZINC000059483910 419460800 /nfs/dbraw/zinc/46/08/00/419460800.db2.gz QOHHEOYTCNVVBG-MELADBBJSA-N 2 2 286.372 -0.519 40 0 CBABLP Nc1nc(N)c2c([nH+]1)OC1(C2)CCN(C(=O)CC[NH3+])CC1 ZINC000257218036 295224717 /nfs/dbraw/zinc/22/47/17/295224717.db2.gz DBPOOUYENFUZKS-UHFFFAOYSA-N 2 2 292.343 -0.714 40 0 CBABLP Nc1nc2c(c(N)[nH+]1)CC1(CCN(C(=O)CC[NH3+])CC1)O2 ZINC000257218036 295224719 /nfs/dbraw/zinc/22/47/19/295224719.db2.gz DBPOOUYENFUZKS-UHFFFAOYSA-N 2 2 292.343 -0.714 40 0 CBABLP Nc1nc(N)c2c([nH+]1)O[C@@]1(CCN(C(=O)CCC[NH3+])C1)C2 ZINC000257304848 295227442 /nfs/dbraw/zinc/22/74/42/295227442.db2.gz SNJUUZNUPBTSPE-ZDUSSCGKSA-N 2 2 292.343 -0.714 40 0 CBABLP Nc1nc2c(c(N)[nH+]1)C[C@]1(CCN(C(=O)CCC[NH3+])C1)O2 ZINC000257304848 295227446 /nfs/dbraw/zinc/22/74/46/295227446.db2.gz SNJUUZNUPBTSPE-ZDUSSCGKSA-N 2 2 292.343 -0.714 40 0 CBABLP CC[NH+](CC)CCNC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000019366284 351348678 /nfs/dbraw/zinc/34/86/78/351348678.db2.gz MHUYECSJKBBHKZ-AWEZNQCLSA-N 2 2 272.437 -0.474 40 0 CBABLP CCN(CC)CC[NH2+]C[C@H](O)CN1CC[NH+](C)CC1 ZINC000019366284 351348683 /nfs/dbraw/zinc/34/86/83/351348683.db2.gz MHUYECSJKBBHKZ-AWEZNQCLSA-N 2 2 272.437 -0.474 40 0 CBABLP C[N@@H+]1CCC[C@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000082303285 351711977 /nfs/dbraw/zinc/71/19/77/351711977.db2.gz YHIIZTCTBDVYDA-LBPRGKRZSA-N 2 2 255.362 -0.223 40 0 CBABLP C[N@H+]1CCC[C@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000082303285 351711983 /nfs/dbraw/zinc/71/19/83/351711983.db2.gz YHIIZTCTBDVYDA-LBPRGKRZSA-N 2 2 255.362 -0.223 40 0 CBABLP CC(=O)N[C@H]1C[N@@H+](C)C2(C1)CC[NH+](CCO)CC2 ZINC000205699678 352229013 /nfs/dbraw/zinc/22/90/13/352229013.db2.gz PMWNTQXALLXQBM-GFCCVEGCSA-N 2 2 255.362 -0.347 40 0 CBABLP CC(=O)N[C@H]1C[N@H+](C)C2(C1)CC[NH+](CCO)CC2 ZINC000205699678 352229016 /nfs/dbraw/zinc/22/90/16/352229016.db2.gz PMWNTQXALLXQBM-GFCCVEGCSA-N 2 2 255.362 -0.347 40 0 CBABLP CN(C)[C@@H](COC(C[NH+](C)C)C[NH+](C)C)C[NH+](C)C ZINC000255187272 352384038 /nfs/dbraw/zinc/38/40/38/352384038.db2.gz CKSGLWUDMDZNGI-CYBMUJFWSA-N 3 2 274.453 -0.013 40 0 CBABLP C[NH+](C)C[C@@]1(O)CCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC000205685836 372865508 /nfs/dbraw/zinc/86/55/08/372865508.db2.gz DURRQKOSCKEPAO-LBPRGKRZSA-N 2 2 252.318 -0.523 40 0 CBABLP C[NH+](C)[C@@H]1CN(C(=O)CCCn2cc[nH+]c2)C[C@H]1O ZINC000257238583 190017651 /nfs/dbraw/zinc/01/76/51/190017651.db2.gz HLRLPTBBBBHLFF-VXGBXAGGSA-N 2 2 266.345 -0.203 40 0 CBABLP C[NH+]1CCC([N@@H+]2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)CC1 ZINC000257244149 190019619 /nfs/dbraw/zinc/01/96/19/190019619.db2.gz IKCRTNMEEGJKOT-CHWSQXEVSA-N 2 2 293.371 -0.721 40 0 CBABLP C[NH+]1CCC([N@H+]2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)CC1 ZINC000257244149 190019620 /nfs/dbraw/zinc/01/96/20/190019620.db2.gz IKCRTNMEEGJKOT-CHWSQXEVSA-N 2 2 293.371 -0.721 40 0 CBABLP CNC(=O)[C@@H]1CN(Cc2c[nH+]cn2C)CC[N@H+](C)C1 ZINC000257309791 190031502 /nfs/dbraw/zinc/03/15/02/190031502.db2.gz UCKHLLKVOBDLNW-NSHDSACASA-N 2 2 265.361 -0.470 40 0 CBABLP CNC(=O)[C@@H]1CN(Cc2c[nH+]cn2C)CC[N@@H+](C)C1 ZINC000257309791 190031503 /nfs/dbraw/zinc/03/15/03/190031503.db2.gz UCKHLLKVOBDLNW-NSHDSACASA-N 2 2 265.361 -0.470 40 0 CBABLP O=C(Cn1cc[nH+]c1)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257324903 190034159 /nfs/dbraw/zinc/03/41/59/190034159.db2.gz WQRUUIIQVLQNFZ-AWEZNQCLSA-N 2 2 294.355 -0.821 40 0 CBABLP C[N@@H+]1CCC[C@H](c2nnc3n2CC[NH+](CC(N)=O)CC3)C1 ZINC000072367796 176382622 /nfs/dbraw/zinc/38/26/22/176382622.db2.gz DQNRMGQSHWBMDD-NSHDSACASA-N 2 2 292.387 -0.569 40 0 CBABLP C[N@H+]1CCC[C@H](c2nnc3n2CC[NH+](CC(N)=O)CC3)C1 ZINC000072367796 176382623 /nfs/dbraw/zinc/38/26/23/176382623.db2.gz DQNRMGQSHWBMDD-NSHDSACASA-N 2 2 292.387 -0.569 40 0 CBABLP C[NH+]1CCC[C@H](c2nnc3n2CC[N@@H+](CC(N)=O)CC3)C1 ZINC000072367796 176382624 /nfs/dbraw/zinc/38/26/24/176382624.db2.gz DQNRMGQSHWBMDD-NSHDSACASA-N 2 2 292.387 -0.569 40 0 CBABLP C[NH+]1CCC[C@H](c2nnc3n2CC[N@H+](CC(N)=O)CC3)C1 ZINC000072367796 176382626 /nfs/dbraw/zinc/38/26/26/176382626.db2.gz DQNRMGQSHWBMDD-NSHDSACASA-N 2 2 292.387 -0.569 40 0 CBABLP [NH3+][C@H]1CCc2c(ccc(=O)n2CC[NH+]2CCOCC2)C1 ZINC000306138116 295341535 /nfs/dbraw/zinc/34/15/35/295341535.db2.gz RPQICAGBWFYOOJ-ZDUSSCGKSA-N 2 2 277.368 -0.004 40 0 CBABLP O[C@@H](COCC[NH+]1CCOCC1)C[NH+]1CCOCC1 ZINC000033404358 351383010 /nfs/dbraw/zinc/38/30/10/351383010.db2.gz WBSKTCIHQANSCJ-CYBMUJFWSA-N 2 2 274.361 -0.972 40 0 CBABLP C[C@@H](O)C[NH+](C[C@@H](C)O)CN1CC[NH+](C[C@@H](C)O)CC1 ZINC000019326845 351349541 /nfs/dbraw/zinc/34/95/41/351349541.db2.gz SAMYSSLHBYZUEG-MGPQQGTHSA-N 2 2 289.420 -0.994 40 0 CBABLP CNc1cc(C)[nH+]c(N2CC[NH+](CCO)CC2)n1 ZINC000074934136 351664554 /nfs/dbraw/zinc/66/45/54/351664554.db2.gz VSVSCDQVENTBQP-UHFFFAOYSA-N 2 2 251.334 -0.059 40 0 CBABLP [NH3+][C@@H]1C[C@H](O)[C@@H]([NH+]2CCN(c3ccccc3)CC2)[C@@H]1O ZINC000257334859 352385999 /nfs/dbraw/zinc/38/59/99/352385999.db2.gz YHQZZGZPYQTTOV-LXTVHRRPSA-N 2 2 277.368 -0.370 40 0 CBABLP Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)C[NH2+]C2 ZINC000306127584 352752474 /nfs/dbraw/zinc/75/24/74/352752474.db2.gz GCVSUQVXUZDOFG-LBPRGKRZSA-N 2 2 280.372 -0.044 40 0 CBABLP C[N@H+]1Cc2c[nH+]cn2[C@@H](C(=O)N2CCOCC2)C1 ZINC000248095176 277213152 /nfs/dbraw/zinc/21/31/52/277213152.db2.gz XHPNKOLRALXQTG-LLVKDONJSA-N 2 2 250.302 -0.272 40 0 CBABLP C[N@@H+]1Cc2c[nH+]cn2[C@@H](C(=O)N2CCOCC2)C1 ZINC000248095176 277213153 /nfs/dbraw/zinc/21/31/53/277213153.db2.gz XHPNKOLRALXQTG-LLVKDONJSA-N 2 2 250.302 -0.272 40 0 CBABLP Cc1nc(N2CC3(C2)OC(=O)N2CC[NH2+]C[C@@H]23)cc[nH+]1 ZINC001549161058 923565035 /nfs/dbraw/zinc/56/50/35/923565035.db2.gz JRNCZRIKULQLRB-SNVBAGLBSA-N 2 2 275.312 -0.232 40 0 CBABLP C[NH+]1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000074707302 351662552 /nfs/dbraw/zinc/66/25/52/351662552.db2.gz SJDIWLVMPXINSC-UHFFFAOYSA-N 2 2 255.362 -0.223 40 0 CBABLP C[N@@H+]1CCC[C@@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000082303287 351712223 /nfs/dbraw/zinc/71/22/23/351712223.db2.gz YHIIZTCTBDVYDA-GFCCVEGCSA-N 2 2 255.362 -0.223 40 0 CBABLP C[N@H+]1CCC[C@@H](C(=O)NCC[NH+]2CCOCC2)C1 ZINC000082303287 351712229 /nfs/dbraw/zinc/71/22/29/351712229.db2.gz YHIIZTCTBDVYDA-GFCCVEGCSA-N 2 2 255.362 -0.223 40 0 CBABLP C[NH+](C)CCN1CCc2[nH+]cc(Cn3cncn3)n2CC1 ZINC000096197006 351772643 /nfs/dbraw/zinc/77/26/43/351772643.db2.gz KASXMUQAFAFGGB-UHFFFAOYSA-N 2 2 289.387 -0.057 40 0 CBABLP CCS(=O)(=O)C1(C[NH+]2CCN(C)CC2)CC[NH2+]CC1 ZINC000217931105 352233778 /nfs/dbraw/zinc/23/37/78/352233778.db2.gz ALCRKDCHMBQCEN-UHFFFAOYSA-N 2 2 289.445 -0.209 40 0 CBABLP C([C@@H]1CO[C@@H](C[NH+]2CCOCC2)CO1)[C@H]1COCC[NH2+]1 ZINC000253572754 372899431 /nfs/dbraw/zinc/89/94/31/372899431.db2.gz QOHHEOYTCNVVBG-MJBXVCDLSA-N 2 2 286.372 -0.519 40 0 CBABLP C[NH+](C)C[C@@]1(O)CC[N@H+](Cc2c[nH]c(=O)[nH]c2=O)C1 ZINC000257224823 190015577 /nfs/dbraw/zinc/01/55/77/190015577.db2.gz FDNOHPRSFSMCCK-LBPRGKRZSA-N 2 2 268.317 -0.614 40 0 CBABLP C[NH+](C)C[C@@]1(O)CC[N@@H+](Cc2c[nH]c(=O)[nH]c2=O)C1 ZINC000257224823 190015578 /nfs/dbraw/zinc/01/55/78/190015578.db2.gz FDNOHPRSFSMCCK-LBPRGKRZSA-N 2 2 268.317 -0.614 40 0 CBABLP CNC(=O)[C@@H]1CN(C(=O)CCn2cc[nH+]c2C)CC[NH2+]1 ZINC000257222862 190014817 /nfs/dbraw/zinc/01/48/17/190014817.db2.gz DUXRHTUCPVLGPC-NSHDSACASA-N 2 2 279.344 -0.872 40 0 CBABLP CC(=O)N1CC[NH+]([C@@H]2CCCC[C@@H]([NH3+])[C@H]2O)CC1 ZINC000257269636 190023883 /nfs/dbraw/zinc/02/38/83/190023883.db2.gz MQTBMUQOPBJUFE-JHJVBQTASA-N 2 2 255.362 -0.219 40 0 CBABLP [NH3+][C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1[NH+]1CCC(O)CC1 ZINC000257275585 190024529 /nfs/dbraw/zinc/02/45/29/190024529.db2.gz NPYVTAOAJBBVHY-KBXIAJHMSA-N 2 2 293.367 -0.254 40 0 CBABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH+]cn2C)CC[N@H+](C)C1 ZINC000257342191 190037436 /nfs/dbraw/zinc/03/74/36/190037436.db2.gz ZNMMKYGISQOBRG-GFCCVEGCSA-N 2 2 279.388 -0.128 40 0 CBABLP CN(C)C(=O)[C@H]1CN(Cc2c[nH+]cn2C)CC[N@@H+](C)C1 ZINC000257342191 190037437 /nfs/dbraw/zinc/03/74/37/190037437.db2.gz ZNMMKYGISQOBRG-GFCCVEGCSA-N 2 2 279.388 -0.128 40 0 CBABLP NC(=[NH2+])NC(=[NH2+])Nc1ccc(NC(=[NH2+])NC(N)=[NH2+])cc1 ZINC000008628694 170343599 /nfs/dbraw/zinc/34/35/99/170343599.db2.gz MXCDEYSVZIBQDN-UHFFFAOYSA-N 4 2 276.308 -0.654 40 0 CBABLP CCCOC[C@H](O)C[NH2+]CC[NH2+]C[C@@H](O)COCCC ZINC000022584254 171392393 /nfs/dbraw/zinc/39/23/93/171392393.db2.gz WOWNKDYHQPHOAE-ZIAGYGMSSA-N 2 2 292.420 -0.259 40 0 CBABLP CC(=O)NCC(=O)N1Cc2[nH+]ccn2C[C@H](C[NH+](C)C)C1 ZINC000096066902 277027906 /nfs/dbraw/zinc/02/79/06/277027906.db2.gz JMJBKWJVORDNBB-LBPRGKRZSA-N 2 2 293.371 -0.461 40 0 CBABLP C[C@@]1(O)CCOC[C@H]1[NH2+]CC[NH2+][C@@H]1COCC[C@@]1(C)O ZINC000022440854 279174371 /nfs/dbraw/zinc/17/43/71/279174371.db2.gz HGGBXLHXQOKCHV-AAVRWANBSA-N 2 2 288.388 -0.755 40 0 CBABLP Nc1nc(N)c2c([nH+]1)O[C@]1(CCN(C(=O)CCC[NH3+])C1)C2 ZINC000257304847 303374488 /nfs/dbraw/zinc/37/44/88/303374488.db2.gz SNJUUZNUPBTSPE-CYBMUJFWSA-N 2 2 292.343 -0.714 40 0 CBABLP Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCN(C(=O)CCC[NH3+])C1)O2 ZINC000257304847 303374489 /nfs/dbraw/zinc/37/44/89/303374489.db2.gz SNJUUZNUPBTSPE-CYBMUJFWSA-N 2 2 292.343 -0.714 40 0 CBABLP Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1C[NH2+]CC2 ZINC000306128609 352752314 /nfs/dbraw/zinc/75/23/14/352752314.db2.gz HGDIYHMFSUBKRL-UHFFFAOYSA-N 2 2 263.345 -0.547 40 0 CBABLP NC(=O)CC[N@@H+]1CC[C@H](O)[C@@H](n2cc[nH+]c2)CC1 ZINC000257203714 190011255 /nfs/dbraw/zinc/01/12/55/190011255.db2.gz ARHZZZUKNAICPT-QWRGUYRKSA-N 2 2 252.318 -0.244 40 0 CBABLP NC(=O)CC[N@H+]1CC[C@H](O)[C@@H](n2cc[nH+]c2)CC1 ZINC000257203714 190011256 /nfs/dbraw/zinc/01/12/56/190011256.db2.gz ARHZZZUKNAICPT-QWRGUYRKSA-N 2 2 252.318 -0.244 40 0 CBABLP Cn1cc[nH+]c1CNC(=O)[C@@]1(C)C[N@H+](C)CCO1 ZINC000072378299 176386074 /nfs/dbraw/zinc/38/60/74/176386074.db2.gz JECFSWRQWBUCTH-GFCCVEGCSA-N 2 2 252.318 -0.243 40 0 CBABLP Cn1cc[nH+]c1CNC(=O)[C@@]1(C)C[N@@H+](C)CCO1 ZINC000072378299 176386075 /nfs/dbraw/zinc/38/60/75/176386075.db2.gz JECFSWRQWBUCTH-GFCCVEGCSA-N 2 2 252.318 -0.243 40 0 CBABLP Cn1cc[nH+]c1CNC(=O)[C@]1(C)C[N@H+](C)CCO1 ZINC000072378300 176386166 /nfs/dbraw/zinc/38/61/66/176386166.db2.gz JECFSWRQWBUCTH-LBPRGKRZSA-N 2 2 252.318 -0.243 40 0 CBABLP Cn1cc[nH+]c1CNC(=O)[C@]1(C)C[N@@H+](C)CCO1 ZINC000072378300 176386168 /nfs/dbraw/zinc/38/61/68/176386168.db2.gz JECFSWRQWBUCTH-LBPRGKRZSA-N 2 2 252.318 -0.243 40 0 CBABLP CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2c[nH+]c[nH]2)[C@@H]1O ZINC000077264912 177246818 /nfs/dbraw/zinc/24/68/18/177246818.db2.gz YZKRLJURTGAGRA-UTUOFQBUSA-N 2 2 297.359 -0.665 40 0 biogenic,in-vitro CBABLP CN(C)S(=O)(=O)N1Cc2c[nH+]cn2[C@@H](C[NH+](C)C)C1 ZINC000306133043 273801669 /nfs/dbraw/zinc/80/16/69/273801669.db2.gz LZWMMEIGUNRLBJ-NSHDSACASA-N 2 2 287.389 -0.392 40 0 CBABLP CNC(=O)[C@H]1CN(c2cc[nH+]c(C)n2)CC[N@H+](C)C1 ZINC000257264430 277245508 /nfs/dbraw/zinc/24/55/08/277245508.db2.gz LUHZAYKPAREWKR-LLVKDONJSA-N 2 2 263.345 -0.101 40 0 CBABLP CNC(=O)[C@H]1CN(c2cc[nH+]c(C)n2)CC[N@@H+](C)C1 ZINC000257264430 277245509 /nfs/dbraw/zinc/24/55/09/277245509.db2.gz LUHZAYKPAREWKR-LLVKDONJSA-N 2 2 263.345 -0.101 40 0 CBABLP [NH3+]CCCN1CCC[NH+]=C1C1=[NH+]CCCN1CCC[NH3+] ZINC000001716325 303378138 /nfs/dbraw/zinc/37/81/38/303378138.db2.gz YMUWYTXHKQTIGX-UHFFFAOYSA-N 4 2 280.420 -0.108 40 0 CBABLP Cc1nc(N2CC3(C2)OC(=O)N2CC[NH2+]C[C@H]23)cc[nH+]1 ZINC001549161055 923565529 /nfs/dbraw/zinc/56/55/29/923565529.db2.gz JRNCZRIKULQLRB-JTQLQIEISA-N 2 2 275.312 -0.232 40 0 CBABLP O=C(CC1CC[NH2+]CC1)N1CC[NH+](CCOCCO)CC1 ZINC000002583940 351310291 /nfs/dbraw/zinc/31/02/91/351310291.db2.gz WUOMGMUNCLSMBZ-UHFFFAOYSA-N 2 2 299.415 -0.471 40 0 CBABLP CC[NH+](CC)CCNC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000019369348 351349666 /nfs/dbraw/zinc/34/96/66/351349666.db2.gz MHUYECSJKBBHKZ-CQSZACIVSA-N 2 2 272.437 -0.474 40 0 CBABLP CCN(CC)CC[NH2+]C[C@@H](O)CN1CC[NH+](C)CC1 ZINC000019369348 351349673 /nfs/dbraw/zinc/34/96/73/351349673.db2.gz MHUYECSJKBBHKZ-CQSZACIVSA-N 2 2 272.437 -0.474 40 0 CBABLP CC(=O)N[C@@H]1C[N@@H+](C)C2(C1)CC[NH+](CCO)CC2 ZINC000205699694 352229001 /nfs/dbraw/zinc/22/90/01/352229001.db2.gz PMWNTQXALLXQBM-LBPRGKRZSA-N 2 2 255.362 -0.347 40 0 CBABLP CC(=O)N[C@@H]1C[N@H+](C)C2(C1)CC[NH+](CCO)CC2 ZINC000205699694 352229004 /nfs/dbraw/zinc/22/90/04/352229004.db2.gz PMWNTQXALLXQBM-LBPRGKRZSA-N 2 2 255.362 -0.347 40 0 CBABLP C([C@H]1COCC[NH2+]1)[C@H]1CO[C@@H](C[NH+]2CCOCC2)CO1 ZINC000253572753 372899130 /nfs/dbraw/zinc/89/91/30/372899130.db2.gz QOHHEOYTCNVVBG-IHRRRGAJSA-N 2 2 286.372 -0.519 40 0 CBABLP C[NH+](C)C[C@]1(O)CC[N@H+](Cc2c[nH]c(=O)[nH]c2=O)C1 ZINC000257224822 190015392 /nfs/dbraw/zinc/01/53/92/190015392.db2.gz FDNOHPRSFSMCCK-GFCCVEGCSA-N 2 2 268.317 -0.614 40 0 CBABLP C[NH+](C)C[C@]1(O)CC[N@@H+](Cc2c[nH]c(=O)[nH]c2=O)C1 ZINC000257224822 190015393 /nfs/dbraw/zinc/01/53/93/190015393.db2.gz FDNOHPRSFSMCCK-GFCCVEGCSA-N 2 2 268.317 -0.614 40 0 CBABLP Cn1cc[nH+]c1CN1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257235425 190017051 /nfs/dbraw/zinc/01/70/51/190017051.db2.gz GXUPCKMNVCTNOZ-JTQLQIEISA-N 2 2 251.334 -0.731 40 0 CBABLP Cn1cc[nH+]c1CN1CC[N@@H+](C)C[C@H](C(N)=O)C1 ZINC000257235425 190017052 /nfs/dbraw/zinc/01/70/52/190017052.db2.gz GXUPCKMNVCTNOZ-JTQLQIEISA-N 2 2 251.334 -0.731 40 0 CBABLP CNC(=O)[C@H]1CN(C(=O)CCn2cc[nH+]c2C)CC[NH2+]1 ZINC000257222861 190014824 /nfs/dbraw/zinc/01/48/24/190014824.db2.gz DUXRHTUCPVLGPC-LLVKDONJSA-N 2 2 279.344 -0.872 40 0 CBABLP C[C@@]1(C(=O)NCCCn2cc[nH+]c2)C[NH2+]CCO1 ZINC000257333535 190035970 /nfs/dbraw/zinc/03/59/70/190035970.db2.gz YBYMOPGNABNLRF-LBPRGKRZSA-N 2 2 252.318 -0.232 40 0 CBABLP O[C@H]1[C@H](C[NH+]2CCOCC2)OC[C@@H]1[NH2+]C1CCCC1 ZINC000514289312 420357680 /nfs/dbraw/zinc/35/76/80/420357680.db2.gz PTIJYEFKUOESDY-MELADBBJSA-N 2 2 270.373 -0.021 40 0 biogenic,in-vitro CBABLP O[C@@H]1[C@@H](n2cc[nH+]c2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCOCC1 ZINC000952844807 790934984 /nfs/dbraw/zinc/93/49/84/790934984.db2.gz KPUINJCNBPPKKJ-XGFWRYKXSA-N 2 2 295.339 -0.323 40 0 biogenic,in-vitro CBABLP CC[NH+]1CCN(C[C@@H](O)C[N@@H+]2CCC[NH2+]CC2)CC1 ZINC000064875857 351587217 /nfs/dbraw/zinc/58/72/17/351587217.db2.gz PEXZEJYXCCADKJ-AWEZNQCLSA-N 3 2 270.421 -0.720 40 0 CBABLP CC[NH+]1CCN(C[C@@H](O)C[N@H+]2CCC[NH2+]CC2)CC1 ZINC000064875857 351587219 /nfs/dbraw/zinc/58/72/19/351587219.db2.gz PEXZEJYXCCADKJ-AWEZNQCLSA-N 3 2 270.421 -0.720 40 0 CBABLP Cn1cc(C(=O)NCc2c[nH+]c3n2CC[NH2+]CC3)cn1 ZINC000096197075 351773425 /nfs/dbraw/zinc/77/34/25/351773425.db2.gz ISSAIFUEHHGYMF-UHFFFAOYSA-N 2 2 274.328 -0.308 40 0 CBABLP C[N@@H+]1C[C@@H]2COCCN2C2(C[NH+](C3CCOCC3)C2)C1 ZINC000604381977 355725120 /nfs/dbraw/zinc/72/51/20/355725120.db2.gz XIYOXIAMONHXQH-CQSZACIVSA-N 2 2 281.400 -0.134 40 0 biogenic,in-vitro CBABLP C[N@H+]1C[C@@H]2COCCN2C2(C[NH+](C3CCOCC3)C2)C1 ZINC000604381977 355725123 /nfs/dbraw/zinc/72/51/23/355725123.db2.gz XIYOXIAMONHXQH-CQSZACIVSA-N 2 2 281.400 -0.134 40 0 biogenic,in-vitro CBABLP O=C(Cn1cc[nH+]c1)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257324904 190033922 /nfs/dbraw/zinc/03/39/22/190033922.db2.gz WQRUUIIQVLQNFZ-CQSZACIVSA-N 2 2 294.355 -0.821 40 0 CBABLP CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCCC1 ZINC000020465730 171209486 /nfs/dbraw/zinc/20/94/86/171209486.db2.gz YKFIJKPTWHPRBB-ZOBORPQBSA-N 2 2 272.389 -0.041 40 0 biogenic,in-vitro CBABLP CN(C)C(=O)[C@H]1CN(Cc2[nH]cc[nH+]2)CC[N@H+](C)C1 ZINC000257281750 419597408 /nfs/dbraw/zinc/59/74/08/419597408.db2.gz OQVURMCWOOCYEQ-LLVKDONJSA-N 2 2 265.361 -0.139 40 0 CBABLP CN(C)C(=O)[C@H]1CN(Cc2[nH]cc[nH+]2)CC[N@@H+](C)C1 ZINC000257281750 419597418 /nfs/dbraw/zinc/59/74/18/419597418.db2.gz OQVURMCWOOCYEQ-LLVKDONJSA-N 2 2 265.361 -0.139 40 0 CBABLP CN(C)C(=O)[C@@H]1C[N@H+](C)CCN1Cc1[nH+]ccn1C ZINC000248058335 334294248 /nfs/dbraw/zinc/29/42/48/334294248.db2.gz YRNJTVFUBPAAFN-NSHDSACASA-N 2 2 265.361 -0.376 40 0 CBABLP CN(C)C(=O)[C@@H]1C[N@@H+](C)CCN1Cc1[nH+]ccn1C ZINC000248058335 334294250 /nfs/dbraw/zinc/29/42/50/334294250.db2.gz YRNJTVFUBPAAFN-NSHDSACASA-N 2 2 265.361 -0.376 40 0 CBABLP