smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCC[C@H]1OC[C@H](O)CN(CCO)CCO ZINC000010434853 351327716 /nfs/dbraw/zinc/32/77/16/351327716.db2.gz LGOCJTZJSNPYME-JHJVBQTASA-N 0 3 261.362 -0.161 40 0 CBABHN COc1cc(OC)nc(NC(=O)CN2CCNCC2)n1 ZINC000023292123 351359357 /nfs/dbraw/zinc/35/93/57/351359357.db2.gz KJAQOGKHBNFPDW-UHFFFAOYSA-N 0 3 281.316 -0.663 40 0 CBABHN CN(C)CCNC(=O)CN(C)S(=O)(=O)c1ccccc1 ZINC000123875230 187112555 /nfs/dbraw/zinc/11/25/55/187112555.db2.gz JPZNJPRZFGFIPO-UHFFFAOYSA-N 0 3 299.396 -0.015 40 0 CBABHN O=C(NC[C@@H]1CC[C@@H]2NCCO[C@@H]12)c1cnccn1 ZINC000247524988 352347543 /nfs/dbraw/zinc/34/75/43/352347543.db2.gz YXTUSBFUPBNILY-NHCYSSNCSA-N 0 3 262.313 -0.027 40 0 CBABHN O=C(CNC[C@@H]1COC[C@@H](O)[C@H]1O)NCc1ccccc1 ZINC000585286601 355047924 /nfs/dbraw/zinc/04/79/24/355047924.db2.gz MVIUPTDNPVSVHT-NFAWXSAZSA-N 0 3 294.351 -0.739 40 0 CBABHN CN1C[C@@H]2COCCN2C2(CN(C3COC3)C2)C1 ZINC000604381903 355725014 /nfs/dbraw/zinc/72/50/14/355725014.db2.gz URGKGYWVSRCPGY-LLVKDONJSA-N 0 3 253.346 -0.914 40 0 biogenic,in-vitro CBABHN CN(C)C[C@@]1(O)CCN(C(=O)Cn2cccn2)C1 ZINC000205682021 372864995 /nfs/dbraw/zinc/86/49/95/372864995.db2.gz RUSQCOQLADVVHX-LBPRGKRZSA-N 0 3 252.318 -0.592 40 0 CBABHN NCC(=O)N1CCOC[C@@H](Cc2ncccn2)C1 ZINC000257287176 372903324 /nfs/dbraw/zinc/90/33/24/372903324.db2.gz POVLQADVMJDODT-JTQLQIEISA-N 0 3 250.302 -0.547 40 0 CBABHN O[C@@H]1C[C@H]2CN(Cc3cccnc3)CC3(CNC3)N2C1 ZINC000514289892 373755570 /nfs/dbraw/zinc/75/55/70/373755570.db2.gz PPYGGMMDFCTJMR-UONOGXRCSA-N 0 3 274.368 -0.326 40 0 biogenic,in-vitro CBABHN CC(C)CN1C[C@H]2C[C@@H](O)CN2C2(CN(CCCO)C2)C1 ZINC000514290304 373755968 /nfs/dbraw/zinc/75/59/68/373755968.db2.gz WUJMLKYJYOZQAX-HUUCEWRRSA-N 0 3 297.443 -0.170 40 0 biogenic,in-vitro CBABHN O=C(N[C@@H]1CN(CC2CCOCC2)C[C@H]1O)c1ccn[nH]1 ZINC000257223186 190014584 /nfs/dbraw/zinc/01/45/84/190014584.db2.gz DWHLPAGEMCUHEO-CHWSQXEVSA-N 0 3 294.355 -0.389 40 0 CBABHN Cc1ccnn1CCC(=O)N1CCN(C)C[C@H](C(N)=O)C1 ZINC000257285403 190026801 /nfs/dbraw/zinc/02/68/01/190026801.db2.gz PGYGLMPGNFWTCU-LBPRGKRZSA-N 0 3 293.371 -0.543 40 0 CBABHN CN(C)C[C@]1(O)CCN(C(=O)c2cnn3cccnc23)C1 ZINC000257311521 190031648 /nfs/dbraw/zinc/03/16/48/190031648.db2.gz UJWWQRMQIGDBOM-CQSZACIVSA-N 0 3 289.339 -0.132 40 0 CBABHN Cn1cnnc1C1(C)CCN([C@@H]2COC[C@@H]2O)CC1 ZINC000257293716 190028234 /nfs/dbraw/zinc/02/82/34/190028234.db2.gz QQVXIEOEQIMNRW-MNOVXSKESA-N 0 3 266.345 -0.072 40 0 CBABHN CN1CCN(CC(=O)N2CCCCC2)C[C@H](C(N)=O)C1 ZINC000257316769 190033055 /nfs/dbraw/zinc/03/30/55/190033055.db2.gz VGYLLGLEYMVTMZ-GFCCVEGCSA-N 0 3 282.388 -0.652 40 0 CBABHN CN(C)C(=O)[C@H]1CN(C)CCN(Cc2cncn2C)C1 ZINC000257342192 190036915 /nfs/dbraw/zinc/03/69/15/190036915.db2.gz ZNMMKYGISQOBRG-LBPRGKRZSA-N 0 3 279.388 -0.128 40 0 CBABHN CNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2cccnc2)C1 ZINC000257342116 190037422 /nfs/dbraw/zinc/03/74/22/190037422.db2.gz ZNDLNTNQHOZQBE-ZDUSSCGKSA-N 0 3 290.367 -0.240 40 0 CBABHN CCN(CC)[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005807659 170142069 /nfs/dbraw/zinc/14/20/69/170142069.db2.gz DBHLCYAVHKWMOH-IJLUTSLNSA-N 0 3 297.355 -0.165 40 0 CBABHN CC(C)N[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@H]1O ZINC000077265205 177246491 /nfs/dbraw/zinc/24/64/91/177246491.db2.gz CZDBXBFJVFJALS-UPJWGTAASA-N 0 3 279.340 -0.062 40 0 biogenic,in-vitro CBABHN CN(C)C(=O)CO[C@H]1COCCN(C2CCOCC2)C1 ZINC000096296514 419476696 /nfs/dbraw/zinc/47/66/96/419476696.db2.gz NHDDDMQLUPQRRN-CYBMUJFWSA-N 0 3 286.372 -0.029 40 0 biogenic,in-vitro CBABHN O=C(NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O)N1CCOCC1 ZINC000096296125 419472981 /nfs/dbraw/zinc/47/29/81/419472981.db2.gz NRHXOWXKLVLCAM-UPJWGTAASA-N 0 3 299.371 -0.701 40 0 biogenic,in-vitro CBABHN CCN(CC)C[C@@H]1OC[C@H](NC(=O)COC)[C@H]1O ZINC000514288544 420355807 /nfs/dbraw/zinc/35/58/07/420355807.db2.gz HWRRFEHIZQEASR-JBLDHEPKSA-N 0 3 260.334 -0.781 40 0 biogenic,in-vitro CBABHN CCN(CC)C[C@@H]1OC[C@@H](NCc2nccn2C)[C@H]1O ZINC000514288613 420358084 /nfs/dbraw/zinc/35/80/84/420358084.db2.gz JCYRIFKNEZXBQQ-MBNYWOFBSA-N 0 3 282.388 -0.020 40 0 biogenic,in-vitro CBABHN CNCC(=O)N(C)C[C@]1(O)CCN(c2ncccn2)C1 ZINC000257315017 277020149 /nfs/dbraw/zinc/02/01/49/277020149.db2.gz UZNXVTRCUQAYHR-CYBMUJFWSA-N 0 3 279.344 -0.904 40 0 CBABHN COC(=O)[C@H]1C(O)[C@@H](C(=O)OC)[C@H](C)N(C)[C@H]1C ZINC000031689328 277387173 /nfs/dbraw/zinc/38/71/73/277387173.db2.gz BMQASILGIDNWMH-PLJUCTGSSA-N 0 3 259.302 -0.352 40 0 in-vitro CBABHN O=C1NC2(CCCCC2)C(=O)N1CCN(CCO)CCO ZINC000005063166 304662196 /nfs/dbraw/zinc/66/21/96/304662196.db2.gz GEPKEWHXKVWBGY-UHFFFAOYSA-N 0 3 299.371 -0.472 40 0 CBABHN Cn1cc(CN2CC3(C2)C[C@H](CO)CN3C)cn1 ZINC000585093849 570251099 /nfs/dbraw/zinc/25/10/99/570251099.db2.gz JMDSLGCZLRXWNK-NSHDSACASA-N 0 3 250.346 -0.082 40 0 CBABHN CCc1cc(=O)n2nc(N3CCC[C@H]([NH3+])C3)[n-]c2n1 ZINC000110755385 186321859 /nfs/dbraw/zinc/32/18/59/186321859.db2.gz MBJVDAIDEVSQKC-QMMMGPOBSA-N 0 3 262.317 -0.093 40 0 CBABHN C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O ZINC000001576273 351303850 /nfs/dbraw/zinc/30/38/50/351303850.db2.gz AYWFMKWBFAEGFI-GMSGAONNSA-N 0 3 251.286 -0.748 40 0 CBABHN O=C(NC[C@@H]1CC[C@@H]2NCCO[C@H]12)c1ccnnc1 ZINC000096250364 351773838 /nfs/dbraw/zinc/77/38/38/351773838.db2.gz ZKNPCGIHNFWAOZ-ZMLRMANQSA-N 0 3 262.313 -0.027 40 0 CBABHN COC[C@@H]1CN(C)C[C@@]12CCN(S(=O)(=O)N(C)C)C2 ZINC000096220198 351773880 /nfs/dbraw/zinc/77/38/80/351773880.db2.gz FKODVNFWHBKPLQ-NWDGAFQWSA-N 0 3 291.417 -0.307 40 0 CBABHN CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CN ZINC000218584028 352235783 /nfs/dbraw/zinc/23/57/83/352235783.db2.gz XZENJZYTTXWSKX-VWYCJHECSA-N 0 3 258.318 -0.008 40 0 CBABHN O=S1(=O)C[C@@H](O)[C@H](NCCNCc2ccccc2)C1 ZINC000575421497 354935557 /nfs/dbraw/zinc/93/55/57/354935557.db2.gz QUHZNQIXBQVUKV-CHWSQXEVSA-N 0 3 284.381 -0.476 40 0 CBABHN COC[C@@]1(CC(=O)N(C)C)CCCN1CC(N)=O ZINC000585276013 355046330 /nfs/dbraw/zinc/04/63/30/355046330.db2.gz KWRWKSLAEGJGBF-LBPRGKRZSA-N 0 3 257.334 -0.569 40 0 CBABHN CN(C)C/C=C/C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O ZINC000585290440 355047798 /nfs/dbraw/zinc/04/77/98/355047798.db2.gz WHVGQHDFIPOEEG-KAZNMXOESA-N 0 3 297.399 -0.556 40 0 CBABHN CNC(=O)CC[C@@]1(O)CCCN(C(=O)/C=C/CN(C)C)C1 ZINC000585290125 355048088 /nfs/dbraw/zinc/04/80/88/355048088.db2.gz SOGSUPWHHSDDDB-DRDHIDPGSA-N 0 3 297.399 -0.016 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)CN ZINC000252514802 372897563 /nfs/dbraw/zinc/89/75/63/372897563.db2.gz DXPIRRZIEDDFJH-GMTAPVOTSA-N 0 3 258.318 -0.008 40 0 CBABHN Cc1cc(C)n(CC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n1 ZINC000257242953 190018375 /nfs/dbraw/zinc/01/83/75/190018375.db2.gz IEXBUFRCNJGSHY-VXGBXAGGSA-N 0 3 266.345 -0.367 40 0 CBABHN Cc1cnn(CC(=O)N2CC[C@@](O)(CN(C)C)C2)c1 ZINC000257271802 190024075 /nfs/dbraw/zinc/02/40/75/190024075.db2.gz MZWAYUUNMXGRCV-CYBMUJFWSA-N 0 3 266.345 -0.283 40 0 CBABHN CN1CCN(C(=O)Cc2cccnc2)C[C@H](C(N)=O)C1 ZINC000257282519 190025990 /nfs/dbraw/zinc/02/59/90/190025990.db2.gz OUAOBVCMMVNSFM-GFCCVEGCSA-N 0 3 276.340 -0.500 40 0 CBABHN CN(C)C(=O)[C@H]1CN(C)CCN(Cc2ncc[nH]2)C1 ZINC000257281751 190026344 /nfs/dbraw/zinc/02/63/44/190026344.db2.gz OQVURMCWOOCYEQ-NSHDSACASA-N 0 3 265.361 -0.139 40 0 CBABHN CN(C)C[C@@]1(O)CCN(S(=O)(=O)N2CCCC2)C1 ZINC000257313724 190031702 /nfs/dbraw/zinc/03/17/02/190031702.db2.gz UTVDAIFYCNUBBG-NSHDSACASA-N 0 3 277.390 -0.675 40 0 CBABHN CN(C)C[C@]1(O)CCN(S(=O)(=O)N2CCCC2)C1 ZINC000257313723 190032256 /nfs/dbraw/zinc/03/22/56/190032256.db2.gz UTVDAIFYCNUBBG-LLVKDONJSA-N 0 3 277.390 -0.675 40 0 CBABHN O=C1CO[C@]2(CN1c1cncnc1)CNCCOC2 ZINC000096240246 284828706 /nfs/dbraw/zinc/82/87/06/284828706.db2.gz YBVPDXGPBRJUPC-LBPRGKRZSA-N 0 3 264.285 -0.802 40 0 CBABHN COC[C@H]1CN(C)C[C@@]12CCN(S(=O)(=O)N(C)C)C2 ZINC000096209767 256824284 /nfs/dbraw/zinc/82/42/84/256824284.db2.gz FKODVNFWHBKPLQ-VXGBXAGGSA-N 0 3 291.417 -0.307 40 0 CBABHN O=C(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)C1CC1 ZINC000077263936 177246432 /nfs/dbraw/zinc/24/64/32/177246432.db2.gz MYINRFGPXSFQFB-UPJWGTAASA-N 0 3 284.356 -0.591 40 0 biogenic,in-vitro CBABHN CC(C)NC(=O)NC[C@H]1OC[C@@H](NC(C)C)[C@@H]1O ZINC000077264837 177246482 /nfs/dbraw/zinc/24/64/82/177246482.db2.gz PYCFBYAPVLPXAR-MXWKQRLJSA-N 0 3 259.350 -0.180 40 0 biogenic,in-vitro CBABHN CCCS(=O)(=O)N[C@H]1CO[C@@H](CN(CC)CC)[C@@H]1O ZINC000514288934 420357603 /nfs/dbraw/zinc/35/76/03/420357603.db2.gz LLXQOSKXNCKPPE-SDDRHHMPSA-N 0 3 294.417 -0.214 40 0 biogenic,in-vitro CBABHN O=C(COCc1nnn2c1CNCCC2)N1CCCC1 ZINC000096084401 185092365 /nfs/dbraw/zinc/09/23/65/185092365.db2.gz OZFPVFKEYSXPKM-UHFFFAOYSA-N 0 3 279.344 -0.090 40 0 CBABHN Cn1c(-[n+]2ccccc2)nc2c1c(=O)[n-]c(=O)n2C ZINC000013207337 351336437 /nfs/dbraw/zinc/33/64/37/351336437.db2.gz LEYASXKEMGHFKG-UHFFFAOYSA-O 0 3 258.261 -0.763 40 0 CBABHN O=C(CNC[C@H]1CCCO1)N[C@@H]1CCS(=O)(=O)C1 ZINC000036724824 351391806 /nfs/dbraw/zinc/39/18/06/351391806.db2.gz UYGHIYQRLPKUBX-NXEZZACHSA-N 0 3 276.358 -0.942 40 0 CBABHN CN(C)CCCn1c(CO)cnc1S(C)(=O)=O ZINC000047219276 351459656 /nfs/dbraw/zinc/45/96/56/351459656.db2.gz KYNRMQGXCQDIEU-UHFFFAOYSA-N 0 3 261.347 -0.269 40 0 CBABHN c1cnc(N2CCOC[C@@]3(CNCCO3)C2)nc1 ZINC000096076710 351772930 /nfs/dbraw/zinc/77/29/30/351772930.db2.gz USICMJJUULYOAE-GFCCVEGCSA-N 0 3 250.302 -0.328 40 0 CBABHN O=C1CO[C@]2(CN1c1cccnc1)CNCCOC2 ZINC000096240244 351773771 /nfs/dbraw/zinc/77/37/71/351773771.db2.gz ZWSOFNWMCCHNFO-ZDUSSCGKSA-N 0 3 263.297 -0.197 40 0 CBABHN Cn1c(N2CCOCC2)nc2c(c1=O)CNCC2 ZINC000096516465 351774765 /nfs/dbraw/zinc/77/47/65/351774765.db2.gz JBOVVZZQZRBCHX-UHFFFAOYSA-N 0 3 250.302 -0.737 40 0 CBABHN CCNC(=O)c1cnc(N2CCNCC2)nc1N ZINC000096517236 351774861 /nfs/dbraw/zinc/77/48/61/351774861.db2.gz PBOHNMPUNXUEGO-UHFFFAOYSA-N 0 3 250.306 -0.782 40 0 CBABHN COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 ZINC000218072194 352235015 /nfs/dbraw/zinc/23/50/15/352235015.db2.gz CGGWYKDEXDZBRG-QJPTWQEYSA-N 0 3 270.354 -0.138 40 0 CBABHN CCS(=O)(=O)N1CC[C@@](O)(CN2CCCC2)C1 ZINC000205691315 352228988 /nfs/dbraw/zinc/22/89/88/352228988.db2.gz YMCURPUTCSHGRC-LLVKDONJSA-N 0 3 262.375 -0.131 40 0 CBABHN Cc1cc(N2CCN(C)CC2)nc(N2CCNCC2)n1 ZINC000217505126 352233368 /nfs/dbraw/zinc/23/33/68/352233368.db2.gz VBEWPCGPNYDAJC-UHFFFAOYSA-N 0 3 276.388 -0.054 40 0 CBABHN CN1C(=O)CO[C@H]2CN(CC3(O)CCOCC3)C[C@@H]21 ZINC000585262992 355046297 /nfs/dbraw/zinc/04/62/97/355046297.db2.gz SSBLZHIHQAGDSO-QWRGUYRKSA-N 0 3 270.329 -0.931 40 0 CBABHN CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)CCc1cccnc1 ZINC000585182325 355046695 /nfs/dbraw/zinc/04/66/95/355046695.db2.gz LAFXUWLWMZVZIN-OLZOCXBDSA-N 0 3 290.367 -0.193 40 0 CBABHN COC[C@@]1(CC(N)=O)CCCN1CC(=O)N(C)C ZINC000585276984 355047669 /nfs/dbraw/zinc/04/76/69/355047669.db2.gz TVEJVUDDDPERKZ-LBPRGKRZSA-N 0 3 257.334 -0.569 40 0 CBABHN CN1C[C@@H]2COCCN2C2(CN(Cc3c[nH]cn3)C2)C1 ZINC000604381907 355725381 /nfs/dbraw/zinc/72/53/81/355725381.db2.gz UWXOBGGXMREOGZ-CYBMUJFWSA-N 0 3 277.372 -0.390 40 0 biogenic,in-vitro CBABHN CN1C[C@@H]2COCCN2C2(CN(Cc3cnc[nH]3)C2)C1 ZINC000604381907 355725382 /nfs/dbraw/zinc/72/53/82/355725382.db2.gz UWXOBGGXMREOGZ-CYBMUJFWSA-N 0 3 277.372 -0.390 40 0 biogenic,in-vitro CBABHN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)CN ZINC000252514803 372896753 /nfs/dbraw/zinc/89/67/53/372896753.db2.gz DXPIRRZIEDDFJH-HBNTYKKESA-N 0 3 258.318 -0.008 40 0 CBABHN COC(=O)[C@H]1CN(C(=O)[C@@H](N)C(C)C)CCN1C(C)=O ZINC000079420041 284392566 /nfs/dbraw/zinc/39/25/66/284392566.db2.gz OXHDITZZGFDKEM-MNOVXSKESA-N 0 3 285.344 -0.798 40 0 CBABHN O=C(NC[C@@]1(O)CNCCOC1)c1ccccn1 ZINC000257281906 190026624 /nfs/dbraw/zinc/02/66/24/190026624.db2.gz ORKIPRAQZJZBLT-LBPRGKRZSA-N 0 3 251.286 -0.838 40 0 CBABHN Cn1nccc1C(=O)N[C@@H]1C[C@H](O)[C@@H](N2CCCC2)[C@@H]1O ZINC000257272664 190024990 /nfs/dbraw/zinc/02/49/90/190024990.db2.gz NDJFCVCKXIKZDX-GWNIPJSYSA-N 0 3 294.355 -0.892 40 0 CBABHN CN(C)C(=O)[C@@H]1CN(C)CCN(Cc2cnn(C)c2)C1 ZINC000257298702 190029646 /nfs/dbraw/zinc/02/96/46/190029646.db2.gz RMYHSRXWTHUDPR-CYBMUJFWSA-N 0 3 279.388 -0.128 40 0 CBABHN CNCC(=O)N(C)C[C@@]1(O)CCN(c2ncccn2)C1 ZINC000257315018 190032431 /nfs/dbraw/zinc/03/24/31/190032431.db2.gz UZNXVTRCUQAYHR-ZDUSSCGKSA-N 0 3 279.344 -0.904 40 0 CBABHN CC(C)N1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1 ZINC000257317572 190032820 /nfs/dbraw/zinc/03/28/20/190032820.db2.gz VKIROUVQQDGFOJ-TZMCWYRMSA-N 0 3 294.355 -0.588 40 0 CBABHN CCn1cc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c(C)n1 ZINC000257314571 190033033 /nfs/dbraw/zinc/03/30/33/190033033.db2.gz UXNBILOTJMFIPQ-VXGBXAGGSA-N 0 3 266.345 -0.042 40 0 CBABHN CC(C)N1CCN(Cc2cnn(C)c2)[C@H](C(N)=O)C1 ZINC000257319933 190033562 /nfs/dbraw/zinc/03/35/62/190033562.db2.gz VUQQGCYJSURZDX-LBPRGKRZSA-N 0 3 265.361 -0.200 40 0 CBABHN CN(C)C(=O)[C@@H]1CN(C)CCN(c2ccncn2)C1 ZINC000257329595 190035037 /nfs/dbraw/zinc/03/50/37/190035037.db2.gz XKRLZXHCEGATLL-LLVKDONJSA-N 0 3 263.345 -0.067 40 0 CBABHN Cn1cccc1CNCCNC(=O)c1nonc1N ZINC000016382564 262024859 /nfs/dbraw/zinc/02/48/59/262024859.db2.gz ZNCGSLKOANWCSP-UHFFFAOYSA-N 0 3 264.289 -0.490 40 0 CBABHN CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)CN ZINC000242538704 419591095 /nfs/dbraw/zinc/59/10/95/419591095.db2.gz JCOHYBPQAGZKPP-YNEHKIRRSA-N 0 3 298.364 -0.028 40 0 CBABHN CCN(CC)C[C@@H]1OC[C@H](NC(=O)NCCOC)[C@H]1O ZINC000514288539 420357847 /nfs/dbraw/zinc/35/78/47/420357847.db2.gz HSROLSYWEGBYSL-SDDRHHMPSA-N 0 3 289.376 -0.598 40 0 biogenic,in-vitro CBABHN C[C@@H](O)CNCc1cnc(N2CCOCC2)nc1 ZINC000062717777 262303138 /nfs/dbraw/zinc/30/31/38/262303138.db2.gz PJNYEERBUAROTM-SNVBAGLBSA-N 0 3 252.318 -0.216 40 0 CBABHN Cn1c(N2CCSCC2)nc2c(c1=O)CNCC2 ZINC000096516466 294160986 /nfs/dbraw/zinc/16/09/86/294160986.db2.gz GUHGECZWNIISSL-UHFFFAOYSA-N 0 3 266.370 -0.021 40 0 CBABHN CCCS(=O)(=O)N[C@@H]1CO[C@@H](CN(CC)CC)[C@@H]1O ZINC000514288929 330462993 /nfs/dbraw/zinc/46/29/93/330462993.db2.gz LLXQOSKXNCKPPE-GRYCIOLGSA-N 0 3 294.417 -0.214 40 0 biogenic,in-vitro CBABHN CC(C)N1C[C@@]2(CCCN(C[C@H](O)CO)C2)C1=O ZINC000585099267 570251527 /nfs/dbraw/zinc/25/15/27/570251527.db2.gz ACDDAOSUDQKZQQ-AAEUAGOBSA-N 0 3 256.346 -0.328 40 0 CBABHN CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(C)(=O)=O ZINC000096041500 282109171 /nfs/dbraw/zinc/10/91/71/282109171.db2.gz VMWKRPZUFHVALZ-QJPTWQEYSA-N 0 3 292.401 -0.244 40 0 CBABHN CN(C)CCSc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000001718891 351306048 /nfs/dbraw/zinc/30/60/48/351306048.db2.gz DTBBBZSPLPMKTJ-UHFFFAOYSA-N 0 3 283.357 -0.386 40 0 CBABHN C[C@H]1CCC[C@@H]1OC[C@H](O)CN(CCO)CCO ZINC000010434851 351327665 /nfs/dbraw/zinc/32/76/65/351327665.db2.gz LGOCJTZJSNPYME-XQQFMLRXSA-N 0 3 261.362 -0.161 40 0 CBABHN C[C@@H](O)CN(C[C@H](C)O)CN1CCN(C[C@H](C)O)CC1 ZINC000019326848 351349527 /nfs/dbraw/zinc/34/95/27/351349527.db2.gz SAMYSSLHBYZUEG-MELADBBJSA-N 0 3 289.420 -0.994 40 0 CBABHN CCN(CC)c1nn2c(nc3c(c2=O)CNCC3)[nH]1 ZINC000110756226 351800014 /nfs/dbraw/zinc/80/00/14/351800014.db2.gz RHYCJLGXVADOKF-UHFFFAOYSA-N 0 3 262.317 -0.091 40 0 CBABHN CN(C)C(=O)CN1C[C@@H]2C(=O)N(CC3CC3)C[C@@H]2C1 ZINC000096245024 351774130 /nfs/dbraw/zinc/77/41/30/351774130.db2.gz AQZBLYCKSUCXIW-RYUDHWBXSA-N 0 3 265.357 -0.125 40 0 CBABHN CS(=O)(=O)c1cnc(N2CCC([NH3+])CC2)[n-]c1=O ZINC000096516168 351774585 /nfs/dbraw/zinc/77/45/85/351774585.db2.gz PMBQAIVKJAWWFS-UHFFFAOYSA-N 0 3 272.330 -0.487 40 0 CBABHN CC(=O)N[C@H]1CCN(C(=O)C2=NO[C@]3(C2)CCCNC3)C1 ZINC000096268191 351774640 /nfs/dbraw/zinc/77/46/40/351774640.db2.gz KSYVWOVFPICOKP-FZMZJTMJSA-N 0 3 294.355 -0.378 40 0 CBABHN CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)C1(CN)CN ZINC000218132123 352234619 /nfs/dbraw/zinc/23/46/19/352234619.db2.gz ZPFCMPLLJUFSCQ-RYUDHWBXSA-N 0 3 298.364 -0.171 40 0 CBABHN O=c1[nH]c([C@@H]2CNC[C@H](O)[C@H]2O)nc2ccccc12 ZINC000253536618 352383642 /nfs/dbraw/zinc/38/36/42/352383642.db2.gz YNKSWQKXYOKZKT-MIMYLULJSA-N 0 3 261.281 -0.256 40 0 CBABHN Cc1ccc(CNCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575421204 354935092 /nfs/dbraw/zinc/93/50/92/354935092.db2.gz NQHOPJGYRFCMRS-KBPBESRZSA-N 0 3 298.408 -0.168 40 0 CBABHN CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)CCn1nccc1C ZINC000585182326 355046870 /nfs/dbraw/zinc/04/68/70/355046870.db2.gz LRVKGCFOYBHXNS-NEPJUHHUSA-N 0 3 293.371 -0.626 40 0 CBABHN COC[C@]1(CC(N)=O)CCCN1CC(=O)N(C)C ZINC000585276982 355047282 /nfs/dbraw/zinc/04/72/82/355047282.db2.gz TVEJVUDDDPERKZ-GFCCVEGCSA-N 0 3 257.334 -0.569 40 0 CBABHN CN(C)C/C=C/C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000585289046 355048220 /nfs/dbraw/zinc/04/82/20/355048220.db2.gz DOMZQLPEHHLOLG-QGFMMLPSSA-N 0 3 256.346 -0.163 40 0 CBABHN CCCS(=O)(=O)N1CC[C@](O)(CN(C)C)C1 ZINC000257299890 283447628 /nfs/dbraw/zinc/44/76/28/283447628.db2.gz RSBWULURWZGFCR-JTQLQIEISA-N 0 3 250.364 -0.275 40 0 CBABHN CC(=O)N1CCC(N2C[C@@H]3[C@H](C2)OCC(=O)N3C)CC1 ZINC000067897267 372766778 /nfs/dbraw/zinc/76/67/78/372766778.db2.gz VOTRRKIZGCEEJJ-OLZOCXBDSA-N 0 3 281.356 -0.461 40 0 biogenic,in-vitro CBABHN NC(=O)c1cnn2c1nccc2C1CCN(CCO)CC1 ZINC000257225776 190015225 /nfs/dbraw/zinc/01/52/25/190015225.db2.gz FHTAPFQAHGYLIV-UHFFFAOYSA-N 0 3 289.339 0.000 40 0 CBABHN Cc1ccnn1CCC(=O)N1C[C@@H](O)[C@H](N(C)C)C1 ZINC000257294569 190028715 /nfs/dbraw/zinc/02/87/15/190028715.db2.gz QUSIOSZAXBSSMT-VXGBXAGGSA-N 0 3 266.345 -0.285 40 0 CBABHN CN(C)C(=O)[C@H]1CN(C)CCN(Cc2cnn(C)c2)C1 ZINC000257298703 190029047 /nfs/dbraw/zinc/02/90/47/190029047.db2.gz RMYHSRXWTHUDPR-ZDUSSCGKSA-N 0 3 279.388 -0.128 40 0 CBABHN CN1CCN(C(=O)c2cccc(=O)[nH]2)C[C@H](C(N)=O)C1 ZINC000257316314 190032693 /nfs/dbraw/zinc/03/26/93/190032693.db2.gz VFAXLQFHQAHZCZ-SECBINFHSA-N 0 3 278.312 -0.724 40 0 CBABHN C[N@H+](Cc1c[nH]c(=O)[n-]c1=O)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257333523 190035897 /nfs/dbraw/zinc/03/58/97/190035897.db2.gz YBXMOGWSGWOFIC-OPRDCNLKSA-N 0 3 269.301 -0.406 40 0 CBABHN C[N@@H+](Cc1c[nH]c(=O)[n-]c1=O)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257333523 190035898 /nfs/dbraw/zinc/03/58/98/190035898.db2.gz YBXMOGWSGWOFIC-OPRDCNLKSA-N 0 3 269.301 -0.406 40 0 CBABHN C[NH+](C)C[C@@]1(O)CCN(C(=O)c2c[nH]c(=O)[n-]c2=O)C1 ZINC000257337509 190036477 /nfs/dbraw/zinc/03/64/77/190036477.db2.gz YTAZRBWCVMBAPF-LBPRGKRZSA-N 0 3 282.300 -0.974 40 0 CBABHN COC(=O)[C@H]1C(O)[C@H](C(=O)OC)[C@H](C)N(C)[C@H]1C ZINC000031689323 291809740 /nfs/dbraw/zinc/80/97/40/291809740.db2.gz BMQASILGIDNWMH-RBXMUDONSA-N 0 3 259.302 -0.352 40 0 in-vitro CBABHN CN(C)C[C@@H]1CO[C@@H]2CN(C(=O)CS(C)(=O)=O)C[C@H]12 ZINC000306139265 289203393 /nfs/dbraw/zinc/20/33/93/289203393.db2.gz STPARNOXDNNGNL-GMTAPVOTSA-N 0 3 290.385 -0.934 40 0 CBABHN CC1CCN([C@H]2[C@@H](CN(C)C)O[C@@H](CO)[C@H]2O)CC1 ZINC000020466036 171209244 /nfs/dbraw/zinc/20/92/44/171209244.db2.gz LIDOBJLELNGKTO-ZOBORPQBSA-N 0 3 272.389 -0.231 40 0 biogenic,in-vitro CBABHN CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCCC1 ZINC000020465734 171209433 /nfs/dbraw/zinc/20/94/33/171209433.db2.gz LKAKFPMASSTTNS-MROQNXINSA-N 0 3 258.362 -0.477 40 0 biogenic,in-vitro CBABHN Cn1c2nc(N)n(CCN3CCCCC3)c2c(=O)[nH]c1=O ZINC000072226874 176343291 /nfs/dbraw/zinc/34/32/91/176343291.db2.gz VCSDOOCFZYZTJM-UHFFFAOYSA-N 0 3 292.343 -0.509 40 0 CBABHN CNC(=O)c1cc(C)nc([C@]2(C)CCCN2C(=O)CN)n1 ZINC000072388343 176393266 /nfs/dbraw/zinc/39/32/66/176393266.db2.gz UXGUDDWZUZVNSC-AWEZNQCLSA-N 0 3 291.355 -0.059 40 0 CBABHN CC(=O)N1CC2(C1)CN(CC(C)C)C[C@@H]1C[C@@H](O)CN12 ZINC000514289544 420356274 /nfs/dbraw/zinc/35/62/74/420356274.db2.gz NVLGALYYJSSDCW-UONOGXRCSA-N 0 3 281.400 -0.006 40 0 biogenic,in-vitro CBABHN OCCOCCNCc1cnc(N2CCOCC2)nc1 ZINC000062717767 262302420 /nfs/dbraw/zinc/30/24/20/262302420.db2.gz TVOQGINKANXLKM-UHFFFAOYSA-N 0 3 282.344 -0.588 40 0 CBABHN CNC(=O)[C@H]1CN(C)CCN(C(=O)C2CCOCC2)C1 ZINC000257225456 277013913 /nfs/dbraw/zinc/01/39/13/277013913.db2.gz FGGZBFUENLHDNO-LBPRGKRZSA-N 0 3 283.372 -0.451 40 0 CBABHN CN1CCN([C@H]2CCN(C(=O)C3CC3)CC[C@@H]2O)CC1 ZINC000257264653 290056768 /nfs/dbraw/zinc/05/67/68/290056768.db2.gz LVLGCXDGIWWSHY-KBPBESRZSA-N 0 3 281.400 -0.004 40 0 CBABHN Cc1nc([C@@H]2COCCN2C(=O)CN)cc(=O)[nH]1 ZINC000257236638 302612527 /nfs/dbraw/zinc/61/25/27/302612527.db2.gz HDAVPHMZSLBXQE-VIFPVBQESA-N 0 3 252.274 -0.651 40 0 CBABHN OC[C@]1(CNCc2cccnc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430810 230393970 /nfs/dbraw/zinc/39/39/70/230393970.db2.gz MLZNMRAWACWABT-CLLJXQQHSA-N 0 3 252.314 -0.335 40 0 biogenic,in-vitro CBABHN CNC(=O)CN1CCO[C@H]2CN(CC3CC3)C[C@H]21 ZINC000096054337 185075851 /nfs/dbraw/zinc/07/58/51/185075851.db2.gz WZLWWZXMTNXBCL-NEPJUHHUSA-N 0 3 253.346 -0.473 40 0 CBABHN c1cnc(N2CCOC[C@]3(CNCCO3)C2)nc1 ZINC000096076709 185089594 /nfs/dbraw/zinc/08/95/94/185089594.db2.gz USICMJJUULYOAE-LBPRGKRZSA-N 0 3 250.302 -0.328 40 0 CBABHN C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000001576271 351303654 /nfs/dbraw/zinc/30/36/54/351303654.db2.gz AYWFMKWBFAEGFI-XCBNKYQSSA-N 0 3 251.286 -0.748 40 0 CBABHN O=CN1CCN(C[C@@H](O)CN2CCCCC2)CC1 ZINC000001691113 351305666 /nfs/dbraw/zinc/30/56/66/351305666.db2.gz GAUYDPLFKRENDX-ZDUSSCGKSA-N 0 3 255.362 -0.393 40 0 in-vitro CBABHN O=C(CNC[C@H]1CCCO1)N[C@H]1CCS(=O)(=O)C1 ZINC000036724828 351391910 /nfs/dbraw/zinc/39/19/10/351391910.db2.gz UYGHIYQRLPKUBX-VHSXEESVSA-N 0 3 276.358 -0.942 40 0 CBABHN C[C@@H](O)CN(C[C@@H](C)O)CN1CCN(C[C@H](C)O)CC1 ZINC000019326842 351348966 /nfs/dbraw/zinc/34/89/66/351348966.db2.gz SAMYSSLHBYZUEG-BFHYXJOUSA-N 0 3 289.420 -0.994 40 0 CBABHN COC(=O)CCN(CCC(=O)OC)CCN1CC1 ZINC000019365978 351349079 /nfs/dbraw/zinc/34/90/79/351349079.db2.gz PACSQIVGCKMWPP-UHFFFAOYSA-N 0 3 258.318 -0.270 40 0 CBABHN COCc1cc(=O)n(C)c(N2CCC[C@@H](N)C2)n1 ZINC000096516811 351774925 /nfs/dbraw/zinc/77/49/25/351774925.db2.gz SOGYMIHDXLGUIS-SECBINFHSA-N 0 3 252.318 -0.146 40 0 CBABHN CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CN ZINC000218579149 352235743 /nfs/dbraw/zinc/23/57/43/352235743.db2.gz DXPIRRZIEDDFJH-DCAQKATOSA-N 0 3 258.318 -0.008 40 0 CBABHN CN1CCN(c2cc(N3CCNCC3)ncn2)CC1 ZINC000217512325 352233083 /nfs/dbraw/zinc/23/30/83/352233083.db2.gz VKITZJZTDKSASF-UHFFFAOYSA-N 0 3 262.361 -0.362 40 0 CBABHN CS(=O)(=O)N1CCC[C@@H](n2cc(CN)nn2)C1 ZINC000409424808 353927957 /nfs/dbraw/zinc/92/79/57/353927957.db2.gz IJTJQMJKAQFVLX-SECBINFHSA-N 0 3 259.335 -0.667 40 0 CBABHN Cc1ccc(CNCCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575421209 354935490 /nfs/dbraw/zinc/93/54/90/354935490.db2.gz NQHOPJGYRFCMRS-ZIAGYGMSSA-N 0 3 298.408 -0.168 40 0 CBABHN CC(=O)N1CCN(CC2(O)CCOCC2)C[C@H](CO)C1 ZINC000585262835 355046354 /nfs/dbraw/zinc/04/63/54/355046354.db2.gz KTQATOJHXXPYML-ZDUSSCGKSA-N 0 3 286.372 -0.700 40 0 CBABHN CNC(=O)CC[C@@]1(OC)CCCN(C(=O)CN)C1 ZINC000585275807 355046290 /nfs/dbraw/zinc/04/62/90/355046290.db2.gz JTUWHXVZEHLFFF-LBPRGKRZSA-N 0 3 257.334 -0.521 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)CN ZINC000242722945 372881931 /nfs/dbraw/zinc/88/19/31/372881931.db2.gz XZENJZYTTXWSKX-HBNTYKKESA-N 0 3 258.318 -0.008 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(CN)CO ZINC000242648956 372882439 /nfs/dbraw/zinc/88/24/39/372882439.db2.gz RMOFMFALAKCNGT-XQQFMLRXSA-N 0 3 299.348 -0.137 40 0 CBABHN CNC(=O)[C@H]1CN(C)CCN(c2ccnc(C)n2)C1 ZINC000257264431 372903100 /nfs/dbraw/zinc/90/31/00/372903100.db2.gz LUHZAYKPAREWKR-NSHDSACASA-N 0 3 263.345 -0.101 40 0 CBABHN CCCS(=O)(=O)N1CC[C@@](O)(CN(C)C)C1 ZINC000257299891 372903464 /nfs/dbraw/zinc/90/34/64/372903464.db2.gz RSBWULURWZGFCR-SNVBAGLBSA-N 0 3 250.364 -0.275 40 0 CBABHN CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(CN(CCCO)C2)C1 ZINC000514290305 373754867 /nfs/dbraw/zinc/75/48/67/373754867.db2.gz WUJMLKYJYOZQAX-LSDHHAIUSA-N 0 3 297.443 -0.170 40 0 biogenic,in-vitro CBABHN CNC(=O)[C@H]1CN(C)CCN(Cc2cnn(C)c2)C1 ZINC000257224447 190015379 /nfs/dbraw/zinc/01/53/79/190015379.db2.gz FBWHYPATEXKKBV-LBPRGKRZSA-N 0 3 265.361 -0.470 40 0 CBABHN CNC(=O)[C@@H]1CN(C)CCN(Cc2cnn(C)c2)C1 ZINC000257224446 190015663 /nfs/dbraw/zinc/01/56/63/190015663.db2.gz FBWHYPATEXKKBV-GFCCVEGCSA-N 0 3 265.361 -0.470 40 0 CBABHN Cn1ccnc1CN1CCN(C)C[C@@H](C(N)=O)C1 ZINC000257235426 190017114 /nfs/dbraw/zinc/01/71/14/190017114.db2.gz GXUPCKMNVCTNOZ-SNVBAGLBSA-N 0 3 251.334 -0.731 40 0 CBABHN CN(C)[C@@H]1CN(C(=O)C(C)(C)n2cncn2)C[C@H]1O ZINC000257257582 190021428 /nfs/dbraw/zinc/02/14/28/190021428.db2.gz KQGOSTYOKPLKBP-NXEZZACHSA-N 0 3 267.333 -0.854 40 0 CBABHN Cc1cc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)[nH]c(=O)n1 ZINC000257319891 190033274 /nfs/dbraw/zinc/03/32/74/190033274.db2.gz VUMGAFJKKKVNME-NXEZZACHSA-N 0 3 266.301 -0.762 40 0 CBABHN CCCN1C[C@@H](O)[C@](O)(CNC(=O)c2cscn2)C1 ZINC000257329110 190035101 /nfs/dbraw/zinc/03/51/01/190035101.db2.gz XIMFMIGYJBZZFJ-PWSUYJOCSA-N 0 3 285.369 -0.310 40 0 CBABHN COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CN)cc1 ZINC000252514323 256690324 /nfs/dbraw/zinc/69/03/24/256690324.db2.gz CGGWYKDEXDZBRG-WOPDTQHZSA-N 0 3 270.354 -0.138 40 0 CBABHN COc1cccc(CNC(=O)C(=O)NCCN(C)C)c1 ZINC000009910020 260037812 /nfs/dbraw/zinc/03/78/12/260037812.db2.gz VNZFTJXSLMHPQL-UHFFFAOYSA-N 0 3 279.340 -0.011 40 0 CBABHN Cn1cc(CN[C@@H]2[C@@H](c3cncnc3)C[C@@H](O)[C@H]2O)cn1 ZINC000072321888 176368779 /nfs/dbraw/zinc/36/87/79/176368779.db2.gz KAHZDRGIJGNAAK-AAVRWANBSA-N 0 3 289.339 -0.422 40 0 biogenic,in-vitro CBABHN COc1ccc(CNC(=O)C(=O)NCCN(C)C)cc1 ZINC000009909990 419405907 /nfs/dbraw/zinc/40/59/07/419405907.db2.gz IAMXVNFSEOCIFT-UHFFFAOYSA-N 0 3 279.340 -0.011 40 0 CBABHN Cn1nnnc1SCCNCc1cnc(N)nc1 ZINC000062717376 419459619 /nfs/dbraw/zinc/45/96/19/419459619.db2.gz OIEHCYIGJCNCNC-UHFFFAOYSA-N 0 3 266.334 -0.536 40 0 CBABHN NC(=O)CN1C(=O)CO[C@H]2CN(CC3CCCCC3)C[C@H]21 ZINC000067897678 419464198 /nfs/dbraw/zinc/46/41/98/419464198.db2.gz CCNRNTRCSRCNQN-OLZOCXBDSA-N 0 3 295.383 -0.036 40 0 biogenic,in-vitro CBABHN CN(C)S(=O)(=O)c1cnccc1N1CCNCC1 ZINC000072210635 419470674 /nfs/dbraw/zinc/47/06/74/419470674.db2.gz PUDBBAWOJRAPLD-UHFFFAOYSA-N 0 3 270.358 -0.259 40 0 CBABHN CCN(CC)C[C@@H]1OC[C@@H](NS(C)(=O)=O)[C@H]1O ZINC000514289332 420357920 /nfs/dbraw/zinc/35/79/20/420357920.db2.gz 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CN1CCN(C(=O)CCc2cccnc2)C[C@@H](C(N)=O)C1 ZINC000257313406 190032141 /nfs/dbraw/zinc/03/21/41/190032141.db2.gz USGOBGNIKJCHTA-ZDUSSCGKSA-N 0 3 290.367 -0.110 40 0 CBABHN CN(C)C[C@@]1(O)CCN(C(=O)c2cnn3cccnc23)C1 ZINC000257311520 190032234 /nfs/dbraw/zinc/03/22/34/190032234.db2.gz UJWWQRMQIGDBOM-AWEZNQCLSA-N 0 3 289.339 -0.132 40 0 CBABHN CC(C)N1CCN(Cc2cnn(C)c2)[C@@H](C(N)=O)C1 ZINC000257319932 190033792 /nfs/dbraw/zinc/03/37/92/190033792.db2.gz VUQQGCYJSURZDX-GFCCVEGCSA-N 0 3 265.361 -0.200 40 0 CBABHN CN(C)C(=O)[C@H]1CN(C)CCN(c2ccncn2)C1 ZINC000257329596 190035013 /nfs/dbraw/zinc/03/50/13/190035013.db2.gz XKRLZXHCEGATLL-NSHDSACASA-N 0 3 263.345 -0.067 40 0 CBABHN Cn1nccc1CCC(=O)N1CCN(C)C[C@@H](C(N)=O)C1 ZINC000257331058 190035291 /nfs/dbraw/zinc/03/52/91/190035291.db2.gz XRFILHAOQAOBAI-LLVKDONJSA-N 0 3 293.371 -0.772 40 0 CBABHN Cn1nccc1CCC(=O)N1CCN(C)C[C@H](C(N)=O)C1 ZINC000257331059 190035495 /nfs/dbraw/zinc/03/54/95/190035495.db2.gz XRFILHAOQAOBAI-NSHDSACASA-N 0 3 293.371 -0.772 40 0 CBABHN O=C(N[C@@H]1CN(C2CCOCC2)C[C@H]1O)c1cnccn1 ZINC000257333039 190035521 /nfs/dbraw/zinc/03/55/21/190035521.db2.gz XZVIWNMBYBVVIR-CHWSQXEVSA-N 0 3 292.339 -0.570 40 0 CBABHN CN1CCN(Cc2cscn2)C[C@@H](C(N)=O)C1 ZINC000257331260 190035923 /nfs/dbraw/zinc/03/59/23/190035923.db2.gz XSBBVCXSNJGNQV-VIFPVBQESA-N 0 3 254.359 -0.008 40 0 CBABHN CN(C)[C@@H]1CN(C(=O)c2cnn3cccnc23)C[C@H]1O ZINC000257341133 190037341 /nfs/dbraw/zinc/03/73/41/190037341.db2.gz ZIYBTOMUROFEPC-GHMZBOCLSA-N 0 3 275.312 -0.524 40 0 CBABHN CN1CCn2c(nnc2[C@@H]2CCCN(CCO)C2)C1 ZINC000072367752 176382691 /nfs/dbraw/zinc/38/26/91/176382691.db2.gz VZSHSQVLHZQEHT-LLVKDONJSA-N 0 3 265.361 -0.105 40 0 CBABHN NC(=O)CO[C@@H]1CO[C@@H]2[C@@H](NCc3ccccc3)CO[C@H]12 ZINC000004236452 419407786 /nfs/dbraw/zinc/40/77/86/419407786.db2.gz RUPBVSMPXPIUIT-CTHBEMJXSA-N 0 3 292.335 -0.187 40 0 biogenic,in-vitro CBABHN Cn1nnnc1SCCCNCc1cnc(N)nc1 ZINC000062717392 419460677 /nfs/dbraw/zinc/46/06/77/419460677.db2.gz LKDVCUKGVSXHJV-UHFFFAOYSA-N 0 3 280.361 -0.146 40 0 CBABHN CN(C)C[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cncn21 ZINC000306133042 419614355 /nfs/dbraw/zinc/61/43/55/419614355.db2.gz LZWMMEIGUNRLBJ-LLVKDONJSA-N 0 3 287.389 -0.392 40 0 CBABHN CN(C[C@]1(O)CCCN(c2ncccn2)C1)C(=O)CN ZINC000257233017 273851257 /nfs/dbraw/zinc/85/12/57/273851257.db2.gz GNKCZXHZYUMEBO-CYBMUJFWSA-N 0 3 279.344 -0.775 40 0 CBABHN COC(=O)c1ccc(F)cc1S(=O)(=O)[N-]CC[NH3+] ZINC000096529964 534181559 /nfs/dbraw/zinc/18/15/59/534181559.db2.gz HBUKZJKZLXRXPN-UHFFFAOYSA-N 0 3 276.289 -0.151 40 0 CBABHN CN(C)CCN1CCO[C@H]2CN(Cc3cnn(C)c3)C[C@H]21 ZINC000096054296 185075881 /nfs/dbraw/zinc/07/58/81/185075881.db2.gz JVOWQNBQLXUTRZ-CABCVRRESA-N 0 3 293.415 -0.133 40 0 CBABHN CCc1cc(=O)n2nc(N3CCC([NH3+])CC3)[n-]c2n1 ZINC000110755376 186321439 /nfs/dbraw/zinc/32/14/39/186321439.db2.gz UNTFFSGCYAGRHQ-UHFFFAOYSA-N 0 3 262.317 -0.093 40 0 CBABHN CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN ZINC000002556609 351309151 /nfs/dbraw/zinc/30/91/51/351309151.db2.gz ZWDVBDLGFUJMJV-NSHDSACASA-N 0 3 266.297 -0.059 40 0 CBABHN CCN1CCC[C@H]1CNC(=O)C(=O)NCCCOC ZINC000006953151 351325261 /nfs/dbraw/zinc/32/52/61/351325261.db2.gz HLKBIGBONRCARE-NSHDSACASA-N 0 3 271.361 -0.260 40 0 CBABHN O=C(C1=NO[C@]2(C1)CCCNC2)N1CCNC(=O)CC1 ZINC000096268197 351775197 /nfs/dbraw/zinc/77/51/97/351775197.db2.gz SJMPUSJBULHAPY-ZDUSSCGKSA-N 0 3 280.328 -0.767 40 0 CBABHN COCC(=O)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1 ZINC000096245056 351774170 /nfs/dbraw/zinc/77/41/70/351774170.db2.gz ORWZVJLFYXSQKP-OLZOCXBDSA-N 0 3 295.383 -0.355 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CN ZINC000218579066 352235723 /nfs/dbraw/zinc/23/57/23/352235723.db2.gz DXPIRRZIEDDFJH-AXFHLTTASA-N 0 3 258.318 -0.008 40 0 CBABHN O=c1[nH]c([C@@H]2CNC[C@H](O)[C@@H]2O)nc2ccccc12 ZINC000253536614 352383421 /nfs/dbraw/zinc/38/34/21/352383421.db2.gz YNKSWQKXYOKZKT-DVVUODLYSA-N 0 3 261.281 -0.256 40 0 CBABHN CN(CC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1)C1CCCC1 ZINC000257241801 352385204 /nfs/dbraw/zinc/38/52/04/352385204.db2.gz 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372865396 /nfs/dbraw/zinc/86/53/96/372865396.db2.gz UPTSMMRSHRVRJW-LLVKDONJSA-N 0 3 277.390 -0.675 40 0 CBABHN CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)CC(F)(F)F ZINC000205688408 372865424 /nfs/dbraw/zinc/86/54/24/372865424.db2.gz QYBSVXXVFFLYQR-RQJHMYQMSA-N 0 3 267.251 -0.269 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)CN ZINC000242722944 372881642 /nfs/dbraw/zinc/88/16/42/372881642.db2.gz XZENJZYTTXWSKX-GMTAPVOTSA-N 0 3 258.318 -0.008 40 0 CBABHN CN1CCN(CC(=O)N2CCCCC2)C[C@@H](C(N)=O)C1 ZINC000257316770 372902943 /nfs/dbraw/zinc/90/29/43/372902943.db2.gz VGYLLGLEYMVTMZ-LBPRGKRZSA-N 0 3 282.388 -0.652 40 0 CBABHN CCN1C[C@H]2C[C@@H](O)CN2C2(CN(C(C)=O)C2)C1 ZINC000514290264 373755045 /nfs/dbraw/zinc/75/50/45/373755045.db2.gz VVPBTXIROJTENQ-VXGBXAGGSA-N 0 3 253.346 -0.642 40 0 biogenic,in-vitro CBABHN CN(C)C(=O)[C@@H]1CN(C)CCN(Cc2c[nH]cn2)C1 ZINC000257210943 190012104 /nfs/dbraw/zinc/01/21/04/190012104.db2.gz BWUWCJNOCOTEOC-LLVKDONJSA-N 0 3 265.361 -0.139 40 0 CBABHN 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0 3 282.300 -0.974 40 0 CBABHN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN ZINC000218145128 130767017 /nfs/dbraw/zinc/76/70/17/130767017.db2.gz JCOHYBPQAGZKPP-UPJWGTAASA-N 0 3 298.364 -0.028 40 0 CBABHN CN(C)C(=O)CO[C@H]1COCCN(C2CCN(C)CC2)C1 ZINC000096296512 419474815 /nfs/dbraw/zinc/47/48/15/419474815.db2.gz AVANGWASYSUYLT-CQSZACIVSA-N 0 3 299.415 -0.114 40 0 biogenic,in-vitro CBABHN CCCCN(C)C[C@@H]1OC[C@H](NC(=O)COC)[C@H]1O ZINC000514288692 420355636 /nfs/dbraw/zinc/35/56/36/420355636.db2.gz KRJCTZDMDBJEHO-GMXVVIOVSA-N 0 3 274.361 -0.391 40 0 biogenic,in-vitro CBABHN COC[C@H]1CCCN1C[C@@H]1OC[C@H](NC(C)=O)[C@H]1O ZINC000514289135 420355978 /nfs/dbraw/zinc/35/59/78/420355978.db2.gz VPVMIVMIJWMXOR-MROQNXINSA-N 0 3 272.345 -0.638 40 0 biogenic,in-vitro CBABHN COCC(=O)N[C@H]1CO[C@@H](CN2CCC(C)CC2)[C@@H]1O ZINC000514289375 420358221 /nfs/dbraw/zinc/35/82/21/420358221.db2.gz RNGBHUOKXDSFGJ-SGMGOOAPSA-N 0 3 286.372 -0.391 40 0 biogenic,in-vitro CBABHN 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CBABHN CC(=O)N[C@H]1CCN(C(=O)C2=NO[C@@]3(C2)CCCNC3)C1 ZINC000096268190 351775039 /nfs/dbraw/zinc/77/50/39/351775039.db2.gz KSYVWOVFPICOKP-SMDDNHRTSA-N 0 3 294.355 -0.378 40 0 CBABHN Cn1cc(N2C(=O)C[C@H]3[C@@H]2CCN3CCO)cn1 ZINC000096246051 351773761 /nfs/dbraw/zinc/77/37/61/351773761.db2.gz MGIHOBWVLGEDHW-QWRGUYRKSA-N 0 3 250.302 -0.408 40 0 CBABHN CN1CCN(CCO)C(=O)C12CCN([C@@H]1CCOC1)CC2 ZINC000096230092 351773984 /nfs/dbraw/zinc/77/39/84/351773984.db2.gz AKTXCBNLKYZYOW-CYBMUJFWSA-N 0 3 297.399 -0.624 40 0 CBABHN CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN ZINC000218145198 352234600 /nfs/dbraw/zinc/23/46/00/352234600.db2.gz JCOHYBPQAGZKPP-AGIUHOORSA-N 0 3 298.364 -0.028 40 0 CBABHN CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN ZINC000218132988 352234875 /nfs/dbraw/zinc/23/48/75/352234875.db2.gz CRJMXHAJWOXCEO-WOPDTQHZSA-N 0 3 284.337 -0.418 40 0 CBABHN CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN ZINC000218145284 352234930 /nfs/dbraw/zinc/23/49/30/352234930.db2.gz JCOHYBPQAGZKPP-XQQFMLRXSA-N 0 3 298.364 -0.028 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO ZINC000218132237 352235260 /nfs/dbraw/zinc/23/52/60/352235260.db2.gz RMOFMFALAKCNGT-JHJVBQTASA-N 0 3 299.348 -0.137 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CN ZINC000218583941 352236302 /nfs/dbraw/zinc/23/63/02/352236302.db2.gz XZENJZYTTXWSKX-MXWKQRLJSA-N 0 3 258.318 -0.008 40 0 CBABHN Cn1c(N)c(CNCCc2ccccc2)c(=O)[nH]c1=O ZINC000219779949 352238311 /nfs/dbraw/zinc/23/83/11/352238311.db2.gz FYIOVMIBZNULAD-UHFFFAOYSA-N 0 3 274.324 -0.012 40 0 CBABHN CCS(=O)(=O)N1CC[C@](O)(CN2CCCC2)C1 ZINC000205691290 352229021 /nfs/dbraw/zinc/22/90/21/352229021.db2.gz YMCURPUTCSHGRC-NSHDSACASA-N 0 3 262.375 -0.131 40 0 CBABHN CCN1C[C@H]2C[C@@H](C(=O)N3CCOCC3)[C@@H](C1)O2 ZINC000249689806 352370259 /nfs/dbraw/zinc/37/02/59/352370259.db2.gz JWAXCCVDXAVIBW-IJLUTSLNSA-N 0 3 254.330 -0.046 40 0 CBABHN CN(C)C[C@]1(O)CCN(C(=O)C(C)(C)n2cncn2)C1 ZINC000257330505 352385967 /nfs/dbraw/zinc/38/59/67/352385967.db2.gz XORXKKZOIJULFH-CYBMUJFWSA-N 0 3 281.360 -0.462 40 0 CBABHN O=S1(=O)[C@H]2C[C@@H]3CNC[C@@]2(CN1Cc1ccncc1)O3 ZINC000306142810 352752297 /nfs/dbraw/zinc/75/22/97/352752297.db2.gz XKOQZRFTCBHKNY-AGIUHOORSA-N 0 3 295.364 -0.274 40 0 CBABHN CS(=O)(=O)N1CCC[C@H]1Cn1cc(CN)nn1 ZINC000409425383 353927742 /nfs/dbraw/zinc/92/77/42/353927742.db2.gz LIXSVLDQPXEOFO-VIFPVBQESA-N 0 3 259.335 -0.839 40 0 CBABHN Cc1ccc(CNCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575421207 354935288 /nfs/dbraw/zinc/93/52/88/354935288.db2.gz NQHOPJGYRFCMRS-KGLIPLIRSA-N 0 3 298.408 -0.168 40 0 CBABHN O=S1(=O)C[C@H](O)[C@H](NCCNCc2ccccc2)C1 ZINC000575421500 354935337 /nfs/dbraw/zinc/93/53/37/354935337.db2.gz QUHZNQIXBQVUKV-OLZOCXBDSA-N 0 3 284.381 -0.476 40 0 CBABHN CNC(=O)CC[C@]1(OC)CCCN(C(=O)CN)C1 ZINC000585275805 355046421 /nfs/dbraw/zinc/04/64/21/355046421.db2.gz JTUWHXVZEHLFFF-GFCCVEGCSA-N 0 3 257.334 -0.521 40 0 CBABHN CC(=O)N1CCC(N2C[C@H]3NC(=O)CO[C@H]3C2)CC1 ZINC000067897038 372766954 /nfs/dbraw/zinc/76/69/54/372766954.db2.gz FPEZDKVQZRZTMY-NEPJUHHUSA-N 0 3 267.329 -0.804 40 0 biogenic,in-vitro CBABHN CN(C)c1ncc2c(n1)[C@H]1CNC[C@H]1S(=O)(=O)C2 ZINC000306138065 372966881 /nfs/dbraw/zinc/96/68/81/372966881.db2.gz ROEBUCPGGSNBNJ-DTWKUNHWSA-N 0 3 268.342 -0.474 40 0 CBABHN Cc1c(CCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cnn1C ZINC000257204848 190011193 /nfs/dbraw/zinc/01/11/93/190011193.db2.gz AWNPCBXDBHRJOO-CHWSQXEVSA-N 0 3 280.372 -0.206 40 0 CBABHN CN(C)C[C@]1(O)CCN(C(=O)C2CCOCC2)C1 ZINC000257215158 190012806 /nfs/dbraw/zinc/01/28/06/190012806.db2.gz COYLHQOHKWYFED-CYBMUJFWSA-N 0 3 256.346 -0.062 40 0 CBABHN O=C(Cc1c[nH]cn1)N1CC[C@@](O)(CN2CCOCC2)C1 ZINC000257236044 190017276 /nfs/dbraw/zinc/01/72/76/190017276.db2.gz HAONSICZOCNGCQ-CQSZACIVSA-N 0 3 294.355 -0.752 40 0 CBABHN Cc1cnn(CC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)c1 ZINC000257288851 190027318 /nfs/dbraw/zinc/02/73/18/190027318.db2.gz PVYZWLYKQVYTJS-GHMZBOCLSA-N 0 3 252.318 -0.675 40 0 CBABHN Cn1cnnc1C1(C)CCN([C@@H]2COC[C@H]2O)CC1 ZINC000257293715 190028186 /nfs/dbraw/zinc/02/81/86/190028186.db2.gz QQVXIEOEQIMNRW-GHMZBOCLSA-N 0 3 266.345 -0.072 40 0 CBABHN COc1cc(CCC(=O)N[C@H]2CN(C)C[C@H]2C(N)=O)on1 ZINC000257310436 190032063 /nfs/dbraw/zinc/03/20/63/190032063.db2.gz UFBSAMQUMMROCP-ZJUUUORDSA-N 0 3 296.327 -0.853 40 0 CBABHN CN(C)[C@@H]1CN(C(=O)CN(C)Cc2cccnc2)C[C@H]1O ZINC000257335956 190036512 /nfs/dbraw/zinc/03/65/12/190036512.db2.gz YMOCREODLGSBTQ-ZIAGYGMSSA-N 0 3 292.383 -0.353 40 0 CBABHN O=c1[n-]c(=O)n([C@H]2C[NH2+]C[C@@H]2O)cc1Br ZINC000257247250 296534057 /nfs/dbraw/zinc/53/40/57/296534057.db2.gz IYDOGPQSNSBJGC-WDSKDSINSA-N 0 3 276.090 -0.783 40 0 CBABHN Cc1cc2nc(N)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C ZINC000004830571 170025633 /nfs/dbraw/zinc/02/56/33/170025633.db2.gz HTDHNENVSFMBLB-LOWDOPEQSA-N 0 3 293.323 -0.153 40 0 CBABHN CN1CCn2c(nnc2[C@H]2CCCN(CCO)C2)C1 ZINC000072367753 176382199 /nfs/dbraw/zinc/38/21/99/176382199.db2.gz VZSHSQVLHZQEHT-NSHDSACASA-N 0 3 265.361 -0.105 40 0 CBABHN Cc1cc2nc(N)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C ZINC000004830572 419407453 /nfs/dbraw/zinc/40/74/53/419407453.db2.gz HTDHNENVSFMBLB-UMSGYPCISA-N 0 3 293.323 -0.153 40 0 CBABHN CN(C)C(=O)[C@@H]1CN(C)CCN(c2ncccn2)C1 ZINC000257286930 419597224 /nfs/dbraw/zinc/59/72/24/419597224.db2.gz PNRYDKWCDGMRJM-LLVKDONJSA-N 0 3 263.345 -0.067 40 0 CBABHN CCN(CC)C[C@@H]1OC[C@@H](NC(=O)C2CC2)[C@H]1O ZINC000514288346 420357106 /nfs/dbraw/zinc/35/71/06/420357106.db2.gz AFUPLIRFIAZGKL-GRYCIOLGSA-N 0 3 256.346 -0.017 40 0 biogenic,in-vitro CBABHN CCN(CC)C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O ZINC000514289334 420358069 /nfs/dbraw/zinc/35/80/69/420358069.db2.gz QMIBMFORLSVKHA-LPEHRKFASA-N 0 3 266.363 -0.994 40 0 biogenic,in-vitro CBABHN CN1CCC(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)CC1 ZINC000257265740 277024887 /nfs/dbraw/zinc/02/48/87/277024887.db2.gz MABPVNOBCFJULB-IJLUTSLNSA-N 0 3 256.346 -0.281 40 0 CBABHN CCS(=O)(=O)N1C[C@@H]2[C@H](C1)OCCN2CCN(C)C ZINC000096054314 280016290 /nfs/dbraw/zinc/01/62/90/280016290.db2.gz DVHFFYJECJBQSD-NEPJUHHUSA-N 0 3 291.417 -0.717 40 0 CBABHN CN1CCN([C@@H]2CN(C(=O)C3(N)CCCC3)C[C@H]2O)CC1 ZINC000257334584 290055329 /nfs/dbraw/zinc/05/53/29/290055329.db2.gz YGOITVFTQSBPQQ-CHWSQXEVSA-N 0 3 296.415 -0.923 40 0 CBABHN CNCC(=O)N1CCC[C@@]1(C(=O)NC)c1cnccn1 ZINC000257304783 290638563 /nfs/dbraw/zinc/63/85/63/290638563.db2.gz SNCVTUBXUYYWLH-ZDUSSCGKSA-N 0 3 277.328 -0.740 40 0 CBABHN C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000001576270 351303658 /nfs/dbraw/zinc/30/36/58/351303658.db2.gz AYWFMKWBFAEGFI-XVKPBYJWSA-N 0 3 251.286 -0.748 40 0 CBABHN Cc1c(CCO)sc[n+]1Cc1c[nH]c(=O)[n-]c1=O ZINC000001676376 351305095 /nfs/dbraw/zinc/30/50/95/351305095.db2.gz WTGDZRBPYYZDSY-UHFFFAOYSA-O 0 3 268.318 -0.696 40 0 CBABHN CCN1CCC[C@@H]1CNC(=O)C(=O)NCCCOC ZINC000006953101 351325424 /nfs/dbraw/zinc/32/54/24/351325424.db2.gz HLKBIGBONRCARE-LLVKDONJSA-N 0 3 271.361 -0.260 40 0 CBABHN C[C@H]1CCC[C@H]1OC[C@H](O)CN(CCO)CCO ZINC000010434855 351327630 /nfs/dbraw/zinc/32/76/30/351327630.db2.gz LGOCJTZJSNPYME-YNEHKIRRSA-N 0 3 261.362 -0.161 40 0 CBABHN C[C@@H](O)CN(C[C@H](C)O)CN1CCN(C[C@@H](C)O)CC1 ZINC000019326851 351349015 /nfs/dbraw/zinc/34/90/15/351349015.db2.gz SAMYSSLHBYZUEG-MCIONIFRSA-N 0 3 289.420 -0.994 40 0 CBABHN O=C(C1=NO[C@@]2(C1)CCCNC2)N1CCNC(=O)CC1 ZINC000096268196 351775055 /nfs/dbraw/zinc/77/50/55/351775055.db2.gz SJMPUSJBULHAPY-CYBMUJFWSA-N 0 3 280.328 -0.767 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO ZINC000218132385 352234947 /nfs/dbraw/zinc/23/49/47/352234947.db2.gz RMOFMFALAKCNGT-YNEHKIRRSA-N 0 3 299.348 -0.137 40 0 CBABHN CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN ZINC000218145358 352235128 /nfs/dbraw/zinc/23/51/28/352235128.db2.gz JCOHYBPQAGZKPP-AVGNSLFASA-N 0 3 298.364 -0.028 40 0 CBABHN CC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](CN(C)C)[C@@H](O)[C@H]2O1 ZINC000225513223 352248432 /nfs/dbraw/zinc/24/84/32/352248432.db2.gz OPFAKCVWGWHGCT-LZFBMIIGSA-N 0 3 286.372 -0.252 40 0 biogenic,in-vitro CBABHN CS(=O)(=O)N1CCC[C@H](n2cc(CN)nn2)C1 ZINC000409424893 353927774 /nfs/dbraw/zinc/92/77/74/353927774.db2.gz IJTJQMJKAQFVLX-VIFPVBQESA-N 0 3 259.335 -0.667 40 0 CBABHN CN1C(=O)CO[C@H]2CN(CC3(O)CCCC3)C[C@@H]21 ZINC000585283942 355047529 /nfs/dbraw/zinc/04/75/29/355047529.db2.gz PSUDCNQMKMZSAK-QWRGUYRKSA-N 0 3 254.330 -0.167 40 0 CBABHN O=C([C@@H]1CNCc2ccnn2C1)N1CCOCC1 ZINC000306140274 296055870 /nfs/dbraw/zinc/05/58/70/296055870.db2.gz UOPVDLGXKMHCIX-SNVBAGLBSA-N 0 3 250.302 -0.539 40 0 CBABHN C[C@H](N)C(=O)N1CCC2(Cc3c(nc(N)nc3N)O2)CC1 ZINC000257244866 372903720 /nfs/dbraw/zinc/90/37/20/372903720.db2.gz INDJVBPKCFQCTI-ZETCQYMHSA-N 0 3 292.343 -0.716 40 0 CBABHN CN(C)C[C@]1(O)CCN(S(=O)(=O)c2cccnc2)C1 ZINC000257225170 190015381 /nfs/dbraw/zinc/01/53/81/190015381.db2.gz FFDRNEOBLKHVRW-GFCCVEGCSA-N 0 3 285.369 -0.231 40 0 CBABHN Cc1cnn(CC(=O)N2CC[C@](O)(CN(C)C)C2)c1 ZINC000257271803 190023709 /nfs/dbraw/zinc/02/37/09/190023709.db2.gz MZWAYUUNMXGRCV-ZDUSSCGKSA-N 0 3 266.345 -0.283 40 0 CBABHN CC(=O)N1CCN(C(=O)C2(N)CCCC2)C[C@H](C(N)=O)C1 ZINC000257279521 190025285 /nfs/dbraw/zinc/02/52/85/190025285.db2.gz OGZWPSOLQGGHQN-LLVKDONJSA-N 0 3 296.371 -0.950 40 0 CBABHN CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cc2cccnc2)C1 ZINC000257342115 190036987 /nfs/dbraw/zinc/03/69/87/190036987.db2.gz ZNDLNTNQHOZQBE-CYBMUJFWSA-N 0 3 290.367 -0.240 40 0 CBABHN CNc1ncc(CNCCNC(=O)c2nonc2N)cn1 ZINC000062717497 256721597 /nfs/dbraw/zinc/72/15/97/256721597.db2.gz MGSLJHWMEDXEAM-UHFFFAOYSA-N 0 3 292.303 -0.997 40 0 CBABHN O=C(NC[C@@H]1CC[C@H]2NCCO[C@@H]21)c1ccnnc1 ZINC000096250362 256834428 /nfs/dbraw/zinc/83/44/28/256834428.db2.gz ZKNPCGIHNFWAOZ-MVWJERBFSA-N 0 3 262.313 -0.027 40 0 CBABHN CCN(CC)[C@@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005807660 170141996 /nfs/dbraw/zinc/14/19/96/170141996.db2.gz DBHLCYAVHKWMOH-UTUOFQBUSA-N 0 3 297.355 -0.165 40 0 CBABHN CCN(CC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000005807668 170142092 /nfs/dbraw/zinc/14/20/92/170142092.db2.gz DBHLCYAVHKWMOH-QJPTWQEYSA-N 0 3 297.355 -0.165 40 0 CBABHN C([C@@H]1CO[C@H](CN2CCOCC2)CO1)[C@H]1COCCN1 ZINC000059483907 419460571 /nfs/dbraw/zinc/46/05/71/419460571.db2.gz QOHHEOYTCNVVBG-BFHYXJOUSA-N 0 3 286.372 -0.519 40 0 CBABHN O=C(NC[C@@H]1CC[C@@H]2NCCO[C@H]12)c1cnccn1 ZINC000096250368 265347960 /nfs/dbraw/zinc/34/79/60/265347960.db2.gz YXTUSBFUPBNILY-JBLDHEPKSA-N 0 3 262.313 -0.027 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CN)CN ZINC000218131875 278117335 /nfs/dbraw/zinc/11/73/35/278117335.db2.gz ZPFCMPLLJUFSCQ-VXGBXAGGSA-N 0 3 298.364 -0.171 40 0 CBABHN Cc1cnn([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N(C)C)[C@@H]2O)c1 ZINC000952844932 790934703 /nfs/dbraw/zinc/93/47/03/790934703.db2.gz UXFFAKXIUPRWIT-PZWNZHSQSA-N 0 3 253.302 -0.221 40 0 biogenic,in-vitro CBABHN COC(=O)[C@H]1C(O)[C@H](C(=O)OC)[C@H](C)N(C)[C@@H]1C ZINC000031689313 351377875 /nfs/dbraw/zinc/37/78/75/351377875.db2.gz BMQASILGIDNWMH-QWIPYHCPSA-N 0 3 259.302 -0.352 40 0 in-vitro CBABHN O=CN1CCN(C[C@H](O)CN2CCCCC2)CC1 ZINC000031638467 351378351 /nfs/dbraw/zinc/37/83/51/351378351.db2.gz GAUYDPLFKRENDX-CYBMUJFWSA-N 0 3 255.362 -0.393 40 0 in-vitro CBABHN CCN1C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@H](C1)O2 ZINC000096253247 351773917 /nfs/dbraw/zinc/77/39/17/351773917.db2.gz JWAXCCVDXAVIBW-GRYCIOLGSA-N 0 3 254.330 -0.046 40 0 CBABHN O=c1[nH]c([C@@H]2CNC[C@@H](O)[C@H]2O)nc2ccccc12 ZINC000253536616 352383547 /nfs/dbraw/zinc/38/35/47/352383547.db2.gz YNKSWQKXYOKZKT-IEBDPFPHSA-N 0 3 261.281 -0.256 40 0 CBABHN CS(=O)(=O)N[C@@H]1CN(C2CCCCC2)C[C@H]1O ZINC000257258239 352385004 /nfs/dbraw/zinc/38/50/04/352385004.db2.gz KSYAZQLGXGLYRR-GHMZBOCLSA-N 0 3 262.375 -0.087 40 0 CBABHN CN(C[C@@]1(O)CCCN(c2ncccn2)C1)C(=O)CN ZINC000257233018 352385641 /nfs/dbraw/zinc/38/56/41/352385641.db2.gz GNKCZXHZYUMEBO-ZDUSSCGKSA-N 0 3 279.344 -0.775 40 0 CBABHN O=S1(=O)N(CC(F)(F)F)CCN1C1CNC1 ZINC000409434272 353927485 /nfs/dbraw/zinc/92/74/85/353927485.db2.gz WEYRPCRLMRRCRE-UHFFFAOYSA-N 0 3 259.253 -0.617 40 0 CBABHN CC1(C)C[C@@H]2CN(C(=O)CC[C@H](N)C(N)=O)CC[C@@H]2O1 ZINC000585286084 355047211 /nfs/dbraw/zinc/04/72/11/355047211.db2.gz NQCMKKSBEFJUQX-VWYCJHECSA-N 0 3 283.372 -0.005 40 0 CBABHN CO[C@@H]1COC[C@@H](CNCc2cncn2C)[C@@H]1O ZINC000585286602 355048136 /nfs/dbraw/zinc/04/81/36/355048136.db2.gz MZMIUTCZCPBPIP-JLLWLGSASA-N 0 3 255.318 -0.468 40 0 CBABHN CNC(=O)C[C@H]1CN(C(=O)/C=C/CN(C)C)C[C@@H]1O ZINC000585289630 355048172 /nfs/dbraw/zinc/04/81/72/355048172.db2.gz LAXBTLDUYJXBBX-NNOMMRTBSA-N 0 3 269.345 -0.940 40 0 CBABHN CCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CN(C)C)[C@@H](O)[C@H]2O1 ZINC000604381979 355725390 /nfs/dbraw/zinc/72/53/90/355725390.db2.gz XKQLEOJBNAHLHR-LZFBMIIGSA-N 0 3 286.372 -0.250 40 0 biogenic,in-vitro CBABHN NC1N=NC2(CCN(Cc3ccccc3)CC2)NN1 ZINC000072415077 283409512 /nfs/dbraw/zinc/40/95/12/283409512.db2.gz CNIVQVZRFRVHBE-UHFFFAOYSA-N 0 3 260.345 -0.094 40 0 CBABHN O=C([C@H]1CNCc2ccnn2C1)N1CCOCC1 ZINC000306140273 296138586 /nfs/dbraw/zinc/13/85/86/296138586.db2.gz UOPVDLGXKMHCIX-JTQLQIEISA-N 0 3 250.302 -0.539 40 0 CBABHN O=C(c1ccc(=O)[nH]n1)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257248355 190020382 /nfs/dbraw/zinc/02/03/82/190020382.db2.gz JDHRTOJOBUAECI-GHMZBOCLSA-N 0 3 278.312 -0.949 40 0 CBABHN CN1CCN(C(=O)Cc2cccnc2)C[C@@H](C(N)=O)C1 ZINC000257282520 190025978 /nfs/dbraw/zinc/02/59/78/190025978.db2.gz OUAOBVCMMVNSFM-LBPRGKRZSA-N 0 3 276.340 -0.500 40 0 CBABHN NC(=O)c1cnn2c1nccc2[C@H]1CCCN(CCO)C1 ZINC000257273039 190024782 /nfs/dbraw/zinc/02/47/82/190024782.db2.gz NEYUFKCBGRDUKA-JTQLQIEISA-N 0 3 289.339 0.000 40 0 CBABHN CNC(=O)[C@@H]1CN(C)CCN(Cc2cncn2C)C1 ZINC000257309790 190031491 /nfs/dbraw/zinc/03/14/91/190031491.db2.gz UCKHLLKVOBDLNW-LLVKDONJSA-N 0 3 265.361 -0.470 40 0 CBABHN C[C@]1(C(=O)NCCCn2ccnc2)CNCCO1 ZINC000257333534 190035379 /nfs/dbraw/zinc/03/53/79/190035379.db2.gz YBYMOPGNABNLRF-GFCCVEGCSA-N 0 3 252.318 -0.232 40 0 CBABHN COCCN1CCc2nnc(CN3CCCC3=O)n2CC1 ZINC000096084959 285061286 /nfs/dbraw/zinc/06/12/86/285061286.db2.gz MFEIYGVYZAUIKR-UHFFFAOYSA-N 0 3 293.371 -0.095 40 0 CBABHN O=S1(=O)C[C@H](O)[C@H](NC[C@H]2C[C@H]3C=C[C@@H]2C3)C1 ZINC000044893854 285074060 /nfs/dbraw/zinc/07/40/60/285074060.db2.gz MGBZZIDDRIAMOE-KQSJRHEJSA-N 0 3 257.355 -0.054 40 0 CBABHN CN1CCC[C@@H](c2nnc3n2CCN(CC(N)=O)CC3)C1 ZINC000072367797 176382945 /nfs/dbraw/zinc/38/29/45/176382945.db2.gz DQNRMGQSHWBMDD-LLVKDONJSA-N 0 3 292.387 -0.569 40 0 CBABHN C([C@H]1COCCN1)[C@H]1CO[C@H](CN2CCOCC2)CO1 ZINC000059483910 419460806 /nfs/dbraw/zinc/46/08/06/419460806.db2.gz QOHHEOYTCNVVBG-MELADBBJSA-N 0 3 286.372 -0.519 40 0 CBABHN NS(=O)(=O)c1cncc(Cl)c1N1CCNCC1 ZINC000072210710 419469961 /nfs/dbraw/zinc/46/99/61/419469961.db2.gz BZZAJUNNMLYXRK-UHFFFAOYSA-N 0 3 276.749 -0.208 40 0 CBABHN CCN(CC)C[C@@H]1OC[C@@H](NC(=O)COC)[C@H]1O ZINC000514288547 420355658 /nfs/dbraw/zinc/35/56/58/420355658.db2.gz HWRRFEHIZQEASR-JFGNBEQYSA-N 0 3 260.334 -0.781 40 0 biogenic,in-vitro CBABHN CN(C)C(=O)COCc1ncn2c1CNCCC2 ZINC000306134962 276743039 /nfs/dbraw/zinc/74/30/39/276743039.db2.gz OCQMUYMWJHRSCZ-UHFFFAOYSA-N 0 3 252.318 -0.019 40 0 CBABHN CNC(=O)[C@@H]1CN(C)CCN(c2cc(C)ncn2)C1 ZINC000257305281 277245639 /nfs/dbraw/zinc/24/56/39/277245639.db2.gz SPGLKOUQINRHPZ-LLVKDONJSA-N 0 3 263.345 -0.101 40 0 CBABHN CN(C)C(=O)COC[C@@H]1CNCc2ccnn2C1 ZINC000306125112 281937548 /nfs/dbraw/zinc/93/75/48/281937548.db2.gz CHPVIDYRKIUUIT-SNVBAGLBSA-N 0 3 252.318 -0.293 40 0 CBABHN NCC(=O)N1CCC[C@@](O)(CN2CCOCC2)CC1 ZINC000257271119 303365994 /nfs/dbraw/zinc/36/59/94/303365994.db2.gz MWYBNNRZURZQGF-ZDUSSCGKSA-N 0 3 271.361 -0.979 40 0 CBABHN COC[C@@H]1CN(C)C2(CN(C(=O)c3cc(=O)[nH]cn3)C2)C1 ZINC000585093992 570251106 /nfs/dbraw/zinc/25/11/06/570251106.db2.gz XHHOKRHLACOQLA-JTQLQIEISA-N 0 3 292.339 -0.025 40 0 CBABHN CC[C@H](C)[C@H](NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000005706874 574412569 /nfs/dbraw/zinc/41/25/69/574412569.db2.gz QYLJIYOGHRGUIH-YIZRAAEISA-N 0 3 287.364 -0.808 40 0 endogenous,in-man CBABHN C[C@@H]1CCC[C@@H]1OC[C@@H](O)CN(CCO)CCO ZINC000012414213 351334167 /nfs/dbraw/zinc/33/41/67/351334167.db2.gz LGOCJTZJSNPYME-AGIUHOORSA-N 0 3 261.362 -0.161 40 0 CBABHN CCN1CCC[C@H]1CNC(=O)C(=O)NCCOC ZINC000006953154 351325625 /nfs/dbraw/zinc/32/56/25/351325625.db2.gz BFAHEWONQGGFFK-JTQLQIEISA-N 0 3 257.334 -0.651 40 0 CBABHN C[C@@H]1CCC[C@@H]1OC[C@H](O)CN(CCO)CCO ZINC000010434849 351328503 /nfs/dbraw/zinc/32/85/03/351328503.db2.gz LGOCJTZJSNPYME-UPJWGTAASA-N 0 3 261.362 -0.161 40 0 CBABHN Cn1c2ncc3c(c2c(=O)n(CCN)c1=O)CCCC3=O ZINC000019962362 351353251 /nfs/dbraw/zinc/35/32/51/351353251.db2.gz NUVZISGILRRUKE-UHFFFAOYSA-N 0 3 288.307 -0.427 40 0 CBABHN O=C(CN1CCNCC1)NCc1ccc2c(c1)OCO2 ZINC000023292093 351359386 /nfs/dbraw/zinc/35/93/86/351359386.db2.gz KBHYJFSRABSSFD-UHFFFAOYSA-N 0 3 277.324 -0.063 40 0 CBABHN COCc1cc(=O)n(C)c(N2CCC[C@H](N)C2)n1 ZINC000096516810 351774784 /nfs/dbraw/zinc/77/47/84/351774784.db2.gz SOGYMIHDXLGUIS-VIFPVBQESA-N 0 3 252.318 -0.146 40 0 CBABHN Nc1nc(N2CCNCC2)ncc1C(=O)NC1CC1 ZINC000096517237 351774825 /nfs/dbraw/zinc/77/48/25/351774825.db2.gz LFLONLKMWMEGRO-UHFFFAOYSA-N 0 3 262.317 -0.639 40 0 CBABHN CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CN ZINC000218584180 352235918 /nfs/dbraw/zinc/23/59/18/352235918.db2.gz XZENJZYTTXWSKX-DCAQKATOSA-N 0 3 258.318 -0.008 40 0 CBABHN O=C(NC[C@@H]1CC[C@H]2NCCO[C@H]21)c1ccnnc1 ZINC000247526604 352347047 /nfs/dbraw/zinc/34/70/47/352347047.db2.gz ZKNPCGIHNFWAOZ-WCQGTBRESA-N 0 3 262.313 -0.027 40 0 CBABHN O=c1[nH]c([C@@H]2CNC[C@@H](O)[C@@H]2O)nc2ccccc12 ZINC000253536615 352383608 /nfs/dbraw/zinc/38/36/08/352383608.db2.gz YNKSWQKXYOKZKT-FBIMIBRVSA-N 0 3 261.281 -0.256 40 0 CBABHN O=S1(=O)N(CC(F)(F)F)CCCN1C1CNC1 ZINC000409432282 353927596 /nfs/dbraw/zinc/92/75/96/353927596.db2.gz NFXMGIRGHRNAIE-UHFFFAOYSA-N 0 3 273.280 -0.227 40 0 CBABHN CNC(=O)[C@@H]1CN(C)CCN(C(=O)C2(N)CCCC2)C1 ZINC000585182315 355046759 /nfs/dbraw/zinc/04/67/59/355046759.db2.gz BYKDRFOYFRTEBZ-LLVKDONJSA-N 0 3 282.388 -0.606 40 0 CBABHN Cc1n[nH]cc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C(C)C ZINC000585295159 355048987 /nfs/dbraw/zinc/04/89/87/355048987.db2.gz NPJZLLCKMAYLBW-XQHKEYJVSA-N 0 3 269.345 -0.359 40 0 CBABHN COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CN)cc1 ZINC000252514322 372898126 /nfs/dbraw/zinc/89/81/26/372898126.db2.gz CGGWYKDEXDZBRG-UTUOFQBUSA-N 0 3 270.354 -0.138 40 0 CBABHN CCc1nccn1CC(=O)N1CCN(C)C[C@@H](C(N)=O)C1 ZINC000257234323 190017335 /nfs/dbraw/zinc/01/73/35/190017335.db2.gz GSZVPACFAVWCBZ-LLVKDONJSA-N 0 3 293.371 -0.679 40 0 CBABHN CN(C)[C@@H]1CN(C(=O)CCCn2ccnc2)C[C@H]1O ZINC000257238583 190017652 /nfs/dbraw/zinc/01/76/52/190017652.db2.gz HLRLPTBBBBHLFF-VXGBXAGGSA-N 0 3 266.345 -0.203 40 0 CBABHN CN1CCC(N2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)CC1 ZINC000257244149 190019621 /nfs/dbraw/zinc/01/96/21/190019621.db2.gz IKCRTNMEEGJKOT-CHWSQXEVSA-N 0 3 293.371 -0.721 40 0 CBABHN CC(=O)N1CCC[C@H]1C(=O)N1CC[C@](O)(CN(C)C)C1 ZINC000257276709 190025569 /nfs/dbraw/zinc/02/55/69/190025569.db2.gz NUVORNIETWEZLY-JSGCOSHPSA-N 0 3 283.372 -0.478 40 0 CBABHN CN(CCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O)Cc1cccnc1 ZINC000257279865 190025635 /nfs/dbraw/zinc/02/56/35/190025635.db2.gz OIMOZPBEMBBPBD-UMVBOHGHSA-N 0 3 293.367 -0.096 40 0 CBABHN O=C(NC[C@]1(O)CNCCOC1)c1ccccn1 ZINC000257281905 190025965 /nfs/dbraw/zinc/02/59/65/190025965.db2.gz ORKIPRAQZJZBLT-GFCCVEGCSA-N 0 3 251.286 -0.838 40 0 CBABHN CNC(=O)[C@H]1CN(C)CCN(Cc2cncn2C)C1 ZINC000257309791 190031504 /nfs/dbraw/zinc/03/15/04/190031504.db2.gz UCKHLLKVOBDLNW-NSHDSACASA-N 0 3 265.361 -0.470 40 0 CBABHN Cn1cnnc1C1(C)CCN([C@H]2COC[C@H]2O)CC1 ZINC000257293718 190028173 /nfs/dbraw/zinc/02/81/73/190028173.db2.gz QQVXIEOEQIMNRW-WDEREUQCSA-N 0 3 266.345 -0.072 40 0 CBABHN CN1CCN(Cc2cscn2)C[C@H](C(N)=O)C1 ZINC000257331259 190035839 /nfs/dbraw/zinc/03/58/39/190035839.db2.gz XSBBVCXSNJGNQV-SECBINFHSA-N 0 3 254.359 -0.008 40 0 CBABHN OCCCNCc1cnc(N2CCOCC2)nc1 ZINC000062717775 262303018 /nfs/dbraw/zinc/30/30/18/262303018.db2.gz 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/nfs/dbraw/zinc/59/07/85/419590785.db2.gz JCOHYBPQAGZKPP-JHJVBQTASA-N 0 3 298.364 -0.028 40 0 CBABHN CCN(CC)C[C@@H]1OC[C@H](NCc2nccn2C)[C@H]1O ZINC000514288615 420357291 /nfs/dbraw/zinc/35/72/91/420357291.db2.gz JCYRIFKNEZXBQQ-SGMGOOAPSA-N 0 3 282.388 -0.020 40 0 biogenic,in-vitro CBABHN CCN(CC)C[C@@H]1OC[C@@H](NC(=O)NCCOC)[C@H]1O ZINC000514288538 420357560 /nfs/dbraw/zinc/35/75/60/420357560.db2.gz HSROLSYWEGBYSL-GRYCIOLGSA-N 0 3 289.376 -0.598 40 0 biogenic,in-vitro CBABHN CC(=O)N1CC2(C1)CN(CC(C)C)C[C@H]1C[C@@H](O)CN12 ZINC000514289545 420358017 /nfs/dbraw/zinc/35/80/17/420358017.db2.gz NVLGALYYJSSDCW-ZIAGYGMSSA-N 0 3 281.400 -0.006 40 0 biogenic,in-vitro CBABHN C[C@H](O)CNCc1cnc(N2CCOCC2)nc1 ZINC000062717776 262303001 /nfs/dbraw/zinc/30/30/01/262303001.db2.gz PJNYEERBUAROTM-JTQLQIEISA-N 0 3 252.318 -0.216 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CN ZINC000218578909 277501028 /nfs/dbraw/zinc/50/10/28/277501028.db2.gz DXPIRRZIEDDFJH-MXWKQRLJSA-N 0 3 258.318 -0.008 40 0 CBABHN CC(=O)N1CCc2n[nH]c(C(=O)N3CCN(C)CC3)c2C1 ZINC000096044163 185069924 /nfs/dbraw/zinc/06/99/24/185069924.db2.gz IAPNKDZUSHITFN-UHFFFAOYSA-N 0 3 291.355 -0.298 40 0 CBABHN Cn1cc(N2C[C@@]3(CCN(CCO)C3)CC2=O)cn1 ZINC000096077957 185089259 /nfs/dbraw/zinc/08/92/59/185089259.db2.gz NTGVUXSEQNRBAJ-ZDUSSCGKSA-N 0 3 264.329 -0.159 40 0 CBABHN Cn1cc(N2C[C@]3(CCN(CCO)C3)CC2=O)cn1 ZINC000096077958 185089618 /nfs/dbraw/zinc/08/96/18/185089618.db2.gz NTGVUXSEQNRBAJ-CYBMUJFWSA-N 0 3 264.329 -0.159 40 0 CBABHN C[NH2+]CC(=O)N1CCOC[C@@H]1c1cc(=O)[n-]c(C)n1 ZINC000257229111 290638458 /nfs/dbraw/zinc/63/84/58/290638458.db2.gz FWSAGXHHSWGRPE-SNVBAGLBSA-N 0 3 266.301 -0.390 40 0 CBABHN C[C@@H](O)CN(C[C@@H](C)O)CN1CCN(C[C@@H](C)O)CC1 ZINC000019326845 351349542 /nfs/dbraw/zinc/34/95/42/351349542.db2.gz SAMYSSLHBYZUEG-MGPQQGTHSA-N 0 3 289.420 -0.994 40 0 CBABHN CN(C)C[C@@]1(COc2cnccn2)C[C@@H](O)[C@@H](O)C1 ZINC000107430543 351795035 /nfs/dbraw/zinc/79/50/35/351795035.db2.gz SDDYDMBRQFHOJS-PTEHBNRSSA-N 0 3 267.329 -0.081 40 0 biogenic,in-vitro CBABHN O=C1CO[C@@]2(CN1c1cccnc1)CNCCOC2 ZINC000096240243 351773884 /nfs/dbraw/zinc/77/38/84/351773884.db2.gz ZWSOFNWMCCHNFO-CYBMUJFWSA-N 0 3 263.297 -0.197 40 0 CBABHN CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO ZINC000218132469 352234939 /nfs/dbraw/zinc/23/49/39/352234939.db2.gz RMOFMFALAKCNGT-RWMBFGLXSA-N 0 3 299.348 -0.137 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CN ZINC000218584105 352235932 /nfs/dbraw/zinc/23/59/32/352235932.db2.gz XZENJZYTTXWSKX-AXFHLTTASA-N 0 3 258.318 -0.008 40 0 CBABHN COC[C@H]1C[C@@H](NCc2cccnc2)[C@H](O)[C@@H]1O ZINC000225509161 352248466 /nfs/dbraw/zinc/24/84/66/352248466.db2.gz HRYZMFXMPYWHGO-LPWJVIDDSA-N 0 3 252.314 -0.072 40 0 biogenic,in-vitro CBABHN CN1C[C@H](NC(=O)CN2CCCCCC2)[C@H](C(N)=O)C1 ZINC000585182339 355046897 /nfs/dbraw/zinc/04/68/97/355046897.db2.gz SWMSALIAYYGALJ-NEPJUHHUSA-N 0 3 282.388 -0.606 40 0 CBABHN CC(=O)N[C@H]1CCN(C(=O)/C=C/CN(C)C)CC[C@@H]1O ZINC000585290102 355048363 /nfs/dbraw/zinc/04/83/63/355048363.db2.gz SAHFDVLFDVLKIO-WWKJKZQJSA-N 0 3 283.372 -0.408 40 0 CBABHN COC(=O)[C@@H]1CN(C(=O)[C@@H](N)C(C)C)CCN1C(C)=O ZINC000079420040 284099942 /nfs/dbraw/zinc/09/99/42/284099942.db2.gz OXHDITZZGFDKEM-QWRGUYRKSA-N 0 3 285.344 -0.798 40 0 CBABHN C[NH2+]CC(=O)N1CCC2(Cc3c([nH]c(=O)[n-]c3=O)O2)CC1 ZINC000257216253 372903402 /nfs/dbraw/zinc/90/34/02/372903402.db2.gz CTSFORLRVVKVCY-UHFFFAOYSA-N 0 3 294.311 -0.597 40 0 CBABHN CCN1C[C@@H]2C[C@@H](O)CN2C2(CN(C(C)=O)C2)C1 ZINC000514290263 373755736 /nfs/dbraw/zinc/75/57/36/373755736.db2.gz VVPBTXIROJTENQ-NWDGAFQWSA-N 0 3 253.346 -0.642 40 0 biogenic,in-vitro CBABHN O[C@@H]1C[C@@H]2CN(Cc3cccnc3)CC3(CNC3)N2C1 ZINC000514289894 373755809 /nfs/dbraw/zinc/75/58/09/373755809.db2.gz PPYGGMMDFCTJMR-ZIAGYGMSSA-N 0 3 274.368 -0.326 40 0 biogenic,in-vitro CBABHN NCC(=O)N1CCC[C@](O)(CN2CCOCC2)CC1 ZINC000257271118 190023725 /nfs/dbraw/zinc/02/37/25/190023725.db2.gz MWYBNNRZURZQGF-CYBMUJFWSA-N 0 3 271.361 -0.979 40 0 CBABHN Cc1ccnn1CCC(=O)N1CCN(C)C[C@@H](C(N)=O)C1 ZINC000257285402 190026716 /nfs/dbraw/zinc/02/67/16/190026716.db2.gz PGYGLMPGNFWTCU-GFCCVEGCSA-N 0 3 293.371 -0.543 40 0 CBABHN CN(C)[C@@H]1CN(C(=O)CCc2ccnn2C)C[C@H]1O ZINC000257275315 190024767 /nfs/dbraw/zinc/02/47/67/190024767.db2.gz NOVVNXFGLWSQDD-VXGBXAGGSA-N 0 3 266.345 -0.514 40 0 CBABHN COCC(=O)N1C[C@@H]2[C@H](C1)OCCN2CCN(C)C ZINC000096054313 284782393 /nfs/dbraw/zinc/78/23/93/284782393.db2.gz FTNBUBYXEGVIQD-NEPJUHHUSA-N 0 3 271.361 -0.894 40 0 CBABHN O[C@@H]1COCC[C@](O)(CNCc2ccccc2)[C@H]1O ZINC000005437756 170098903 /nfs/dbraw/zinc/09/89/03/170098903.db2.gz HLWVESJXAGZNCN-RDBSUJKOSA-N 0 3 267.325 -0.351 40 0 CBABHN CN(CCc1ccccc1)[C@H]1[C@@H](CN)O[C@@H](CO)[C@H]1O ZINC000020465737 171209340 /nfs/dbraw/zinc/20/93/40/171209340.db2.gz UQDOUCURKBUDDX-CBBWQLFWSA-N 0 3 280.368 -0.391 40 0 biogenic,in-vitro CBABHN CC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCC(C)CC1 ZINC000020465978 171209721 /nfs/dbraw/zinc/20/97/21/171209721.db2.gz DJBKEOCLZJSRED-ZOBORPQBSA-N 0 3 286.372 -0.656 40 0 biogenic,in-vitro CBABHN CNc1ncc(CNCCSc2nnnn2C)cn1 ZINC000062717455 419457877 /nfs/dbraw/zinc/45/78/77/419457877.db2.gz DRIDDIFFSKBMAI-UHFFFAOYSA-N 0 3 280.361 -0.076 40 0 CBABHN Cc1cc(NC(=O)CCN)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000072220456 419468674 /nfs/dbraw/zinc/46/86/74/419468674.db2.gz QGXNCKSKVHMZAD-VIFPVBQESA-N 0 3 286.357 -0.162 40 0 CBABHN O=C(NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O)C1CC1 ZINC000096296085 419473253 /nfs/dbraw/zinc/47/32/53/419473253.db2.gz FRJIGPLCHPFMCC-UTUOFQBUSA-N 0 3 254.330 -0.217 40 0 biogenic,in-vitro CBABHN CN(C)C(=O)[C@H]1CN(C)CCN(c2ncccn2)C1 ZINC000257286931 419597500 /nfs/dbraw/zinc/59/75/00/419597500.db2.gz PNRYDKWCDGMRJM-NSHDSACASA-N 0 3 263.345 -0.067 40 0 CBABHN COC[C@H]1CCCN1C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O ZINC000514289184 420357672 /nfs/dbraw/zinc/35/76/72/420357672.db2.gz YMHOQNNZHDQHPN-ZOBORPQBSA-N 0 3 298.383 -0.248 40 0 biogenic,in-vitro CBABHN CC(=O)N1CCN(C(=O)C2(N)CCCC2)C[C@@H](C(N)=O)C1 ZINC000257279522 278033330 /nfs/dbraw/zinc/03/33/30/278033330.db2.gz OGZWPSOLQGGHQN-NSHDSACASA-N 0 3 296.371 -0.950 40 0 CBABHN CC(=O)N1CC[C@H]2[C@@H](C[C@](C)(CO)N2CC(=O)N(C)C)C1 ZINC000257202176 278057531 /nfs/dbraw/zinc/05/75/31/278057531.db2.gz AKTLTJXYAWMVQH-KCQAQPDRSA-N 0 3 297.399 -0.232 40 0 CBABHN CN(C)CCN1CCO[C@H]2CN(C(=O)N(C)C)C[C@H]21 ZINC000096054316 289156104 /nfs/dbraw/zinc/15/61/04/289156104.db2.gz LZDLIVHFNTXTIA-NEPJUHHUSA-N 0 3 270.377 -0.385 40 0 CBABHN CC(C)C[C@@H](NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001576267 574411259 /nfs/dbraw/zinc/41/12/59/574411259.db2.gz WYBVBIHNJWOLCJ-RKDXNWHRSA-N 0 3 287.364 -0.808 40 0 endogenous,in-man CBABHN CC[C@@H](C)[C@H](NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000006411846 574412742 /nfs/dbraw/zinc/41/27/42/574412742.db2.gz QYLJIYOGHRGUIH-HLTSFMKQSA-N 0 3 287.364 -0.808 40 0 endogenous,in-man CBABHN COC[C@@]1(CNCc2cnn(C)c2)C[C@@H](O)[C@@H](O)C1 ZINC000107430770 186174499 /nfs/dbraw/zinc/17/44/99/186174499.db2.gz LUVBFWXJMMMIFN-ITGUQSILSA-N 0 3 269.345 -0.342 40 0 biogenic,in-vitro CBABHN C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O ZINC000001576272 351303955 /nfs/dbraw/zinc/30/39/55/351303955.db2.gz AYWFMKWBFAEGFI-OIBJUYFYSA-N 0 3 251.286 -0.748 40 0 CBABHN CNS(=O)(=O)c1cccc(C(=O)NCCN(C)C)c1 ZINC000047652992 351463063 /nfs/dbraw/zinc/46/30/63/351463063.db2.gz AONQXUGMVXTNQX-UHFFFAOYSA-N 0 3 285.369 -0.114 40 0 CBABHN CN1CCC(C(=O)NCCN2CCOCC2)CC1 ZINC000074707302 351662556 /nfs/dbraw/zinc/66/25/56/351662556.db2.gz SJDIWLVMPXINSC-UHFFFAOYSA-N 0 3 255.362 -0.223 40 0 CBABHN CN(C)CCN1CCc2ncc(Cn3cncn3)n2CC1 ZINC000096197006 351772645 /nfs/dbraw/zinc/77/26/45/351772645.db2.gz KASXMUQAFAFGGB-UHFFFAOYSA-N 0 3 289.387 -0.057 40 0 CBABHN Cn1cc(N2C[C@]3(CNCCOC3)OCC2=O)cn1 ZINC000096240256 351774037 /nfs/dbraw/zinc/77/40/37/351774037.db2.gz GNJMKGVMJWNHKI-LBPRGKRZSA-N 0 3 266.301 -0.858 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C1(CN)CN ZINC000218132032 352234845 /nfs/dbraw/zinc/23/48/45/352234845.db2.gz ZPFCMPLLJUFSCQ-NWDGAFQWSA-N 0 3 298.364 -0.171 40 0 CBABHN CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO ZINC000218132309 352234993 /nfs/dbraw/zinc/23/49/93/352234993.db2.gz RMOFMFALAKCNGT-FRRDWIJNSA-N 0 3 299.348 -0.137 40 0 CBABHN CCOC(=O)NCCCN[C@H]1CCS(=O)(=O)C1 ZINC000217388462 352233221 /nfs/dbraw/zinc/23/32/21/352233221.db2.gz IPIQWJPMIURVST-VIFPVBQESA-N 0 3 264.347 -0.101 40 0 CBABHN CCOC(=O)NCCCN[C@@H]1CCS(=O)(=O)C1 ZINC000217388377 352233375 /nfs/dbraw/zinc/23/33/75/352233375.db2.gz IPIQWJPMIURVST-SECBINFHSA-N 0 3 264.347 -0.101 40 0 CBABHN Cc1nc([C@H]2COCCN2C(=O)CN)cc(=O)[nH]1 ZINC000257236637 352385067 /nfs/dbraw/zinc/38/50/67/352385067.db2.gz HDAVPHMZSLBXQE-SECBINFHSA-N 0 3 252.274 -0.651 40 0 CBABHN CN(C)C[C@@]1(O)CCN(C(=O)C(C)(C)n2cncn2)C1 ZINC000257330506 352386147 /nfs/dbraw/zinc/38/61/47/352386147.db2.gz XORXKKZOIJULFH-ZDUSSCGKSA-N 0 3 281.360 -0.462 40 0 CBABHN CS(=O)(=O)N1CC[C@H](Cn2cc(CN)nn2)C1 ZINC000409426898 353927614 /nfs/dbraw/zinc/92/76/14/353927614.db2.gz SVQVEZBSUVWKSH-MRVPVSSYSA-N 0 3 259.335 -0.982 40 0 CBABHN COC[C@]1(CC(=O)N(C)C)CCCN1CC(N)=O ZINC000585276012 355046835 /nfs/dbraw/zinc/04/68/35/355046835.db2.gz KWRWKSLAEGJGBF-GFCCVEGCSA-N 0 3 257.334 -0.569 40 0 CBABHN CNC(=O)[C@H]1CN(C)CCN(C(=O)C2(N)CCCC2)C1 ZINC000585182316 355046953 /nfs/dbraw/zinc/04/69/53/355046953.db2.gz BYKDRFOYFRTEBZ-NSHDSACASA-N 0 3 282.388 -0.606 40 0 CBABHN O=C(c1ccccc1)N1CC[C@@H](O)[C@](O)(CNCCO)C1 ZINC000585289879 355047863 /nfs/dbraw/zinc/04/78/63/355047863.db2.gz LZBGXRBDAVIMCI-HIFRSBDPSA-N 0 3 294.351 -0.794 40 0 CBABHN CN(C)C/C=C/C(=O)N[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000585290560 355048357 /nfs/dbraw/zinc/04/83/57/355048357.db2.gz YEHUCFZOAAQTLS-QGFMMLPSSA-N 0 3 256.346 -0.115 40 0 CBABHN COC(=O)[C@H]1C(O)[C@@H](C(=O)OC)[C@@H](C)N(C)[C@H]1C ZINC000031689318 284311880 /nfs/dbraw/zinc/31/18/80/284311880.db2.gz BMQASILGIDNWMH-ZGHGJDBCSA-N 0 3 259.302 -0.352 40 0 in-vitro CBABHN C([C@@H]1CO[C@@H](CN2CCOCC2)CO1)[C@H]1COCCN1 ZINC000253572754 372899437 /nfs/dbraw/zinc/89/94/37/372899437.db2.gz QOHHEOYTCNVVBG-MJBXVCDLSA-N 0 3 286.372 -0.519 40 0 CBABHN CN1CCC(C)(C(=O)N2CCO[C@@](C)(C(N)=O)C2)CC1 ZINC000257213340 190012917 /nfs/dbraw/zinc/01/29/17/190012917.db2.gz CHDDLYZAILCLHL-CQSZACIVSA-N 0 3 283.372 -0.179 40 0 CBABHN CNC(=O)[C@@H]1CN(C)CCN(Cc2cnc(OC)nc2)C1 ZINC000257268138 190024098 /nfs/dbraw/zinc/02/40/98/190024098.db2.gz MKKCLUWSWYAGHU-GFCCVEGCSA-N 0 3 293.371 -0.405 40 0 CBABHN Cc1n[nH]c(C)c1CC(=O)N1CCN(C)C[C@H](C(N)=O)C1 ZINC000257256989 190021468 /nfs/dbraw/zinc/02/14/68/190021468.db2.gz KNQQLIAHADPXHL-NSHDSACASA-N 0 3 293.371 -0.555 40 0 CBABHN CC(=O)N1CCC[C@@H]1C(=O)N1CC[C@@](O)(CN(C)C)C1 ZINC000257276711 190025510 /nfs/dbraw/zinc/02/55/10/190025510.db2.gz NUVORNIETWEZLY-TZMCWYRMSA-N 0 3 283.372 -0.478 40 0 CBABHN CNC(=O)[C@H]1CN(C)CCN(Cc2cnc(OC)nc2)C1 ZINC000257268139 190024302 /nfs/dbraw/zinc/02/43/02/190024302.db2.gz MKKCLUWSWYAGHU-LBPRGKRZSA-N 0 3 293.371 -0.405 40 0 CBABHN O=C(Cn1cccn1)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257329210 190035197 /nfs/dbraw/zinc/03/51/97/190035197.db2.gz XIYWSRLXQVPOFG-VXGBXAGGSA-N 0 3 264.329 -0.449 40 0 CBABHN CN(C)C(=O)[C@@H]1CN(C)CCN(Cc2cncn2C)C1 ZINC000257342191 190037438 /nfs/dbraw/zinc/03/74/38/190037438.db2.gz ZNMMKYGISQOBRG-GFCCVEGCSA-N 0 3 279.388 -0.128 40 0 CBABHN O[C@@H]1COCC[C@@](O)(CNCc2ccccc2)[C@H]1O ZINC000005437755 170098956 /nfs/dbraw/zinc/09/89/56/170098956.db2.gz HLWVESJXAGZNCN-HZSPNIEDSA-N 0 3 267.325 -0.351 40 0 CBABHN CN(C)CCNCc1cnc(N2CCOCC2)nc1 ZINC000062718483 419459273 /nfs/dbraw/zinc/45/92/73/419459273.db2.gz PQXMBPYGHHMPQT-UHFFFAOYSA-N 0 3 265.361 -0.036 40 0 CBABHN Cc1cc(NC(=O)CCN)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000072220455 419468175 /nfs/dbraw/zinc/46/81/75/419468175.db2.gz QGXNCKSKVHMZAD-SECBINFHSA-N 0 3 286.357 -0.162 40 0 CBABHN COCC(=O)NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O ZINC000096296095 419474532 /nfs/dbraw/zinc/47/45/32/419474532.db2.gz QYWLSXUHIVQMLC-FOGDFJRCSA-N 0 3 258.318 -0.981 40 0 biogenic,in-vitro CBABHN CCCCN(C)C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O ZINC000514289337 420356537 /nfs/dbraw/zinc/35/65/37/420356537.db2.gz QOGLOPIIXCXZFO-GARJFASQSA-N 0 3 280.390 -0.604 40 0 biogenic,in-vitro CBABHN CNC(=O)[C@H]1CN(C)CCN(c2cc(C)ncn2)C1 ZINC000257305282 277013825 /nfs/dbraw/zinc/01/38/25/277013825.db2.gz SPGLKOUQINRHPZ-NSHDSACASA-N 0 3 263.345 -0.101 40 0 CBABHN CCN(CC)C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O ZINC000514288347 330463035 /nfs/dbraw/zinc/46/30/35/330463035.db2.gz AFUPLIRFIAZGKL-SDDRHHMPSA-N 0 3 256.346 -0.017 40 0 biogenic,in-vitro CBABHN CCOC(=O)N(CCO)CCN[C@H]1CCS(=O)(=O)C1 ZINC000217355749 567168936 /nfs/dbraw/zinc/16/89/36/567168936.db2.gz GSNUUTPRHBLKAS-JTQLQIEISA-N 0 3 294.373 -0.786 40 0 CBABHN COC[C@H]1CN(C)C2(CN(C(=O)c3cc(=O)[nH]cn3)C2)C1 ZINC000585093993 570251233 /nfs/dbraw/zinc/25/12/33/570251233.db2.gz XHHOKRHLACOQLA-SNVBAGLBSA-N 0 3 292.339 -0.025 40 0 CBABHN Cn1cc(CN2CC3(C2)C[C@@H](CO)CN3C)cn1 ZINC000585093848 570251343 /nfs/dbraw/zinc/25/13/43/570251343.db2.gz JMDSLGCZLRXWNK-LLVKDONJSA-N 0 3 250.346 -0.082 40 0 CBABHN CC(C)C[C@H](NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001576266 574411242 /nfs/dbraw/zinc/41/12/42/574411242.db2.gz WYBVBIHNJWOLCJ-BDAKNGLRSA-N 0 3 287.364 -0.808 40 0 endogenous,in-man CBABHN Cn1cc(N2C[C@@H]3CN(CCO)C[C@@H]3C2=O)cn1 ZINC000096080778 185091102 /nfs/dbraw/zinc/09/11/02/185091102.db2.gz RQPLXIUGZGXDTM-ONGXEEELSA-N 0 3 250.302 -0.693 40 0 CBABHN CCc1cc(=O)n2nc(N3CCC[C@@H]([NH3+])C3)[n-]c2n1 ZINC000110755389 186319730 /nfs/dbraw/zinc/31/97/30/186319730.db2.gz MBJVDAIDEVSQKC-MRVPVSSYSA-N 0 3 262.317 -0.093 40 0 CBABHN CCN(CC)[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000001630865 351305004 /nfs/dbraw/zinc/30/50/04/351305004.db2.gz DBHLCYAVHKWMOH-TUAOUCFPSA-N 0 3 297.355 -0.165 40 0 CBABHN Cc1ccc(S(=O)(=O)NCCNCCO)cc1 ZINC000001728365 351305686 /nfs/dbraw/zinc/30/56/86/351305686.db2.gz NKCPZOCROHCULF-UHFFFAOYSA-N 0 3 258.343 -0.145 40 0 CBABHN CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002124468 351308193 /nfs/dbraw/zinc/30/81/93/351308193.db2.gz SENJXOPIZNYLHU-IUCAKERBSA-N 0 3 287.364 -0.808 40 0 endogenous,in-man CBABHN CN1CCC(n2nnc3c2[nH]c(=O)[nH]c3=O)CC1 ZINC000072221070 351645668 /nfs/dbraw/zinc/64/56/68/351645668.db2.gz QXXCTZRCDGZKRX-UHFFFAOYSA-N 0 3 250.262 -0.513 40 0 CBABHN CCN1CCO[C@@H]2CN(C(=O)CN(C)C)C[C@@H]2C1 ZINC000096205899 351773469 /nfs/dbraw/zinc/77/34/69/351773469.db2.gz CNGBHLIBMATYKO-NWDGAFQWSA-N 0 3 255.362 -0.273 40 0 CBABHN COCCN1C[C@@H]2CN(CC(=O)N(C)C)C[C@@H]2C1=O ZINC000096244971 351773853 /nfs/dbraw/zinc/77/38/53/351773853.db2.gz YCIXFVFGIJXTTC-QWRGUYRKSA-N 0 3 269.345 -0.889 40 0 CBABHN CN(C)C(=O)N1CCNC[C@]2(CC(=O)N(C)C2)C1 ZINC000096262076 351774741 /nfs/dbraw/zinc/77/47/41/351774741.db2.gz OLXUZBVFZXMMSP-LBPRGKRZSA-N 0 3 254.334 -0.578 40 0 CBABHN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CNCC2 ZINC000306128609 352752315 /nfs/dbraw/zinc/75/23/15/352752315.db2.gz HGDIYHMFSUBKRL-UHFFFAOYSA-N 0 3 263.345 -0.547 40 0 CBABHN CN(C)C(=O)COC[C@H]1CNCc2ccnn2C1 ZINC000306125111 372966944 /nfs/dbraw/zinc/96/69/44/372966944.db2.gz CHPVIDYRKIUUIT-JTQLQIEISA-N 0 3 252.318 -0.293 40 0 CBABHN CCc1noc(CCC(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n1 ZINC000257201265 190010924 /nfs/dbraw/zinc/01/09/24/190010924.db2.gz AGYRWDSHHKJNED-NXEZZACHSA-N 0 3 282.344 -0.302 40 0 CBABHN CCc1nccn1CC(=O)N1CCN(C)C[C@H](C(N)=O)C1 ZINC000257234324 190016712 /nfs/dbraw/zinc/01/67/12/190016712.db2.gz GSZVPACFAVWCBZ-NSHDSACASA-N 0 3 293.371 -0.679 40 0 CBABHN CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)COc1cccnc1 ZINC000257233876 190017247 /nfs/dbraw/zinc/01/72/47/190017247.db2.gz GRDPQLZZZJKCHB-NEPJUHHUSA-N 0 3 292.339 -0.747 40 0 CBABHN CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000257241338 190018220 /nfs/dbraw/zinc/01/82/20/190018220.db2.gz HXRXGNRKJWBWIB-NSHDSACASA-N 0 3 288.373 -0.893 40 0 CBABHN O=S(=O)(c1cn[n-]c1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257242090 190018641 /nfs/dbraw/zinc/01/86/41/190018641.db2.gz IBBNKAAXYCUEBP-GHMZBOCLSA-N 0 3 286.357 -0.761 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)CN ZINC000252514507 256690305 /nfs/dbraw/zinc/69/03/05/256690305.db2.gz CRJMXHAJWOXCEO-QJPTWQEYSA-N 0 3 284.337 -0.418 40 0 CBABHN O=S1(=O)C[C@H](O)[C@H](NC[C@@H]2C[C@H]3C=C[C@@H]2C3)C1 ZINC000044893857 296493593 /nfs/dbraw/zinc/49/35/93/296493593.db2.gz MGBZZIDDRIAMOE-MJDLHHQISA-N 0 3 257.355 -0.054 40 0 CBABHN CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O ZINC000077264912 177246819 /nfs/dbraw/zinc/24/68/19/177246819.db2.gz YZKRLJURTGAGRA-UTUOFQBUSA-N 0 3 297.359 -0.665 40 0 biogenic,in-vitro CBABHN Nc1ncc(CNCCCN2CCOCC2)cn1 ZINC000062718376 419457395 /nfs/dbraw/zinc/45/73/95/419457395.db2.gz SVMCWCRONJDIJT-UHFFFAOYSA-N 0 3 251.334 -0.129 40 0 CBABHN CNc1ncc(CNCCN2CCOCC2)cn1 ZINC000062718397 419460482 /nfs/dbraw/zinc/46/04/82/419460482.db2.gz PJPHJKJGOVCYDI-UHFFFAOYSA-N 0 3 251.334 -0.060 40 0 CBABHN CC1CCN(C[C@@H]2OC[C@H](NS(C)(=O)=O)[C@H]2O)CC1 ZINC000514288438 420358200 /nfs/dbraw/zinc/35/82/00/420358200.db2.gz FMLRBUHKGUPXIL-SDDRHHMPSA-N 0 3 292.401 -0.604 40 0 biogenic,in-vitro CBABHN CN(C)C[C@H]1CN(S(=O)(=O)N(C)C)Cc2cncn21 ZINC000306133043 273801671 /nfs/dbraw/zinc/80/16/71/273801671.db2.gz LZWMMEIGUNRLBJ-NSHDSACASA-N 0 3 287.389 -0.392 40 0 CBABHN C[NH2+]CC(=O)N1CCOC[C@H]1c1cc(=O)[n-]c(C)n1 ZINC000257229110 277020609 /nfs/dbraw/zinc/02/06/09/277020609.db2.gz FWSAGXHHSWGRPE-JTQLQIEISA-N 0 3 266.301 -0.390 40 0 CBABHN CNC(=O)[C@@H]1CN(C)CCN(c2ccnc(C)n2)C1 ZINC000257264430 277245511 /nfs/dbraw/zinc/24/55/11/277245511.db2.gz LUHZAYKPAREWKR-LLVKDONJSA-N 0 3 263.345 -0.101 40 0 CBABHN CCOC(=O)N(CCO)CCN[C@@H]1CCS(=O)(=O)C1 ZINC000217355673 567168885 /nfs/dbraw/zinc/16/88/85/567168885.db2.gz GSNUUTPRHBLKAS-SNVBAGLBSA-N 0 3 294.373 -0.786 40 0 CBABHN NCC(=O)N[C@H]1CCC[C@@]2(CC=CCOC2)[C@@H]1O ZINC001547139880 923341932 /nfs/dbraw/zinc/34/19/32/923341932.db2.gz AMSVWWQHPMSLOP-CYZMBNFOSA-N 0 3 254.330 -0.062 40 0 CBABHN COc1ccccc1CNC(=O)C(=O)NCCN(C)C ZINC000009910043 230370738 /nfs/dbraw/zinc/37/07/38/230370738.db2.gz WXGXXNMZICUSNE-UHFFFAOYSA-N 0 3 279.340 -0.011 40 0 CBABHN CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000002561145 351310761 /nfs/dbraw/zinc/31/07/61/351310761.db2.gz DJCKGFCBPDMHBL-RYUDHWBXSA-N 0 3 279.340 -0.112 40 0 CBABHN Nc1ncnc2[nH]c(N3CCN(CCO)CC3)nc21 ZINC000031923339 351378509 /nfs/dbraw/zinc/37/85/09/351378509.db2.gz QLXHIRWWQQKXBK-UHFFFAOYSA-N 0 3 263.305 -0.951 40 0 in-vitro CBABHN COCCn1nnnc1CN1CCN2CCC[C@@H]2C1 ZINC000020098547 351353133 /nfs/dbraw/zinc/35/31/33/351353133.db2.gz BPGIYMVEJAEXBK-LLVKDONJSA-N 0 3 266.349 -0.401 40 0 CBABHN COC(=O)c1c[n-]nc1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000096517044 351775071 /nfs/dbraw/zinc/77/50/71/351775071.db2.gz BTYCQHXEBNUMLQ-UHFFFAOYSA-N 0 3 288.329 -0.692 40 0 CBABHN O=C1CO[C@@]2(CN1c1cncnc1)CNCCOC2 ZINC000096240245 351773584 /nfs/dbraw/zinc/77/35/84/351773584.db2.gz YBVPDXGPBRJUPC-GFCCVEGCSA-N 0 3 264.285 -0.802 40 0 CBABHN Cn1cc(N2C[C@@]3(CNCCOC3)OCC2=O)cn1 ZINC000096240255 351773926 /nfs/dbraw/zinc/77/39/26/351773926.db2.gz GNJMKGVMJWNHKI-GFCCVEGCSA-N 0 3 266.301 -0.858 40 0 CBABHN COCCN1C[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]2C1=O ZINC000096244983 351774091 /nfs/dbraw/zinc/77/40/91/351774091.db2.gz FOUSNWUHVIKERU-STQMWFEESA-N 0 3 278.356 -0.043 40 0 CBABHN CN1CCN(CCO)C(=O)C12CCN([C@H]1CCOC1)CC2 ZINC000096230093 351774123 /nfs/dbraw/zinc/77/41/23/351774123.db2.gz AKTXCBNLKYZYOW-ZDUSSCGKSA-N 0 3 297.399 -0.624 40 0 CBABHN O=C(NC[C@@H]1CC[C@H]2NCCO[C@H]21)c1cnccn1 ZINC000247524999 352346938 /nfs/dbraw/zinc/34/69/38/352346938.db2.gz YXTUSBFUPBNILY-UMNHJUIQSA-N 0 3 262.313 -0.027 40 0 CBABHN CS(=O)(=O)N1CC[C@@H](Cn2cc(CN)nn2)C1 ZINC000409426959 353927801 /nfs/dbraw/zinc/92/78/01/353927801.db2.gz SVQVEZBSUVWKSH-QMMMGPOBSA-N 0 3 259.335 -0.982 40 0 CBABHN Cc1ccc(CNCCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575421208 354935166 /nfs/dbraw/zinc/93/51/66/354935166.db2.gz NQHOPJGYRFCMRS-UONOGXRCSA-N 0 3 298.408 -0.168 40 0 CBABHN CN(C)C[C@]1(O)CCN(C(=O)Cn2cccn2)C1 ZINC000205682005 372865181 /nfs/dbraw/zinc/86/51/81/372865181.db2.gz RUSQCOQLADVVHX-GFCCVEGCSA-N 0 3 252.318 -0.592 40 0 CBABHN C([C@H]1COCCN1)[C@H]1CO[C@@H](CN2CCOCC2)CO1 ZINC000253572753 372899136 /nfs/dbraw/zinc/89/91/36/372899136.db2.gz QOHHEOYTCNVVBG-IHRRRGAJSA-N 0 3 286.372 -0.519 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(CN)CO ZINC000242648955 372882368 /nfs/dbraw/zinc/88/23/68/372882368.db2.gz RMOFMFALAKCNGT-UPJWGTAASA-N 0 3 299.348 -0.137 40 0 CBABHN NCC(=O)N1CC[C@](O)(CN2CCc3ccccc3C2)C1 ZINC000257259425 372903142 /nfs/dbraw/zinc/90/31/42/372903142.db2.gz KYHGBSJVRHKKDJ-INIZCTEOSA-N 0 3 289.379 -0.033 40 0 CBABHN CN1CCC(C)(C(=O)N2CCO[C@](C)(C(N)=O)C2)CC1 ZINC000257213339 190013575 /nfs/dbraw/zinc/01/35/75/190013575.db2.gz CHDDLYZAILCLHL-AWEZNQCLSA-N 0 3 283.372 -0.179 40 0 CBABHN CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2cccnc2)C1 ZINC000257225171 190015451 /nfs/dbraw/zinc/01/54/51/190015451.db2.gz FFDRNEOBLKHVRW-LBPRGKRZSA-N 0 3 285.369 -0.231 40 0 CBABHN Cn1ccnc1CN1CCN(C)C[C@H](C(N)=O)C1 ZINC000257235425 190017053 /nfs/dbraw/zinc/01/70/53/190017053.db2.gz GXUPCKMNVCTNOZ-JTQLQIEISA-N 0 3 251.334 -0.731 40 0 CBABHN CN(C)C[C@]1(O)CCN(S(=O)(=O)c2cn(C)cn2)C1 ZINC000257241337 190018364 /nfs/dbraw/zinc/01/83/64/190018364.db2.gz HXRXGNRKJWBWIB-LLVKDONJSA-N 0 3 288.373 -0.893 40 0 CBABHN NCc1cnn(-c2ccccc2C(=O)NCCC(N)=O)c1 ZINC000257288578 190026743 /nfs/dbraw/zinc/02/67/43/190026743.db2.gz PUVJWAKGLNRPRV-UHFFFAOYSA-N 0 3 287.323 -0.064 40 0 CBABHN C[NH2+]CC(=O)N1CCOC[C@H](Cc2cc(=O)[n-]cn2)C1 ZINC000257305764 190031059 /nfs/dbraw/zinc/03/10/59/190031059.db2.gz SRLMLYPIMAZHHV-SNVBAGLBSA-N 0 3 280.328 -0.581 40 0 CBABHN C[C@@]1(C(=O)NCCCn2ccnc2)CNCCO1 ZINC000257333535 190035971 /nfs/dbraw/zinc/03/59/71/190035971.db2.gz YBYMOPGNABNLRF-LBPRGKRZSA-N 0 3 252.318 -0.232 40 0 CBABHN O[C@H]1COCC[C@@](O)(CNCc2ccccc2)[C@H]1O ZINC000005437753 170099017 /nfs/dbraw/zinc/09/90/17/170099017.db2.gz HLWVESJXAGZNCN-MELADBBJSA-N 0 3 267.325 -0.351 40 0 CBABHN CC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O ZINC000077264841 177246567 /nfs/dbraw/zinc/24/65/67/177246567.db2.gz VYXDVPZHPMDBNT-UTUOFQBUSA-N 0 3 271.361 -0.036 40 0 biogenic,in-vitro CBABHN CN(C)[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@H]1O ZINC000077265203 177246578 /nfs/dbraw/zinc/24/65/78/177246578.db2.gz FPGNCQNHEIVAJR-UTUOFQBUSA-N 0 3 265.313 -0.499 40 0 biogenic,in-vitro CBABHN CC(=O)N1CCCN(C[C@@H]2OC[C@H](N(C)C)[C@H]2O)CC1 ZINC000514289400 420356302 /nfs/dbraw/zinc/35/63/02/420356302.db2.gz SCZKVYWUADCOQB-MELADBBJSA-N 0 3 285.388 -0.770 40 0 biogenic,in-vitro CBABHN O=C(NC[C@@H]1CC[C@H]2NCCO[C@@H]21)c1cnccn1 ZINC000096250366 265347565 /nfs/dbraw/zinc/34/75/65/265347565.db2.gz YXTUSBFUPBNILY-HOSYDEDBSA-N 0 3 262.313 -0.027 40 0 CBABHN C[C@@]1(C(N)=O)CN(C(=O)CN2CCCCCC2)CCO1 ZINC000257309056 289157204 /nfs/dbraw/zinc/15/72/04/289157204.db2.gz TZIMESZEDMBGDA-AWEZNQCLSA-N 0 3 283.372 -0.035 40 0 CBABHN CC(C)N1C[C@@]2(CCCN(C[C@@H](O)CO)C2)C1=O ZINC000585099270 570251741 /nfs/dbraw/zinc/25/17/41/570251741.db2.gz ACDDAOSUDQKZQQ-YPMHNXCESA-N 0 3 256.346 -0.328 40 0 CBABHN COC(=O)CCC(=O)N(CCN(C)C)CCN(C)C ZINC000001577527 351303664 /nfs/dbraw/zinc/30/36/64/351303664.db2.gz IMEMKNYAKHXGHR-UHFFFAOYSA-N 0 3 273.377 -0.109 40 0 CBABHN C[NH+](C)CCCNC(=O)c1n[n-]c(=S)[nH]c1=O ZINC000016940840 351345570 /nfs/dbraw/zinc/34/55/70/351345570.db2.gz PKNHDUFOJJDBFZ-UHFFFAOYSA-N 0 3 257.319 -0.079 40 0 CBABHN O=C([C@H]1CCCN(C[C@@H]2CO2)C1)N1CCOCC1 ZINC000095097814 351767696 /nfs/dbraw/zinc/76/76/96/351767696.db2.gz VSIHVJRZLXDJMU-NWDGAFQWSA-N 0 3 254.330 -0.044 40 0 CBABHN CN(C)CCN1C[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@@H]2C1=O ZINC000096244964 351773720 /nfs/dbraw/zinc/77/37/20/351773720.db2.gz PQOYPMDJHFMUAU-UPJWGTAASA-N 0 3 295.383 -0.499 40 0 CBABHN CN(C)C(=O)N1CCNC[C@@]2(CC(=O)N(C)C2)C1 ZINC000096262075 351774619 /nfs/dbraw/zinc/77/46/19/351774619.db2.gz OLXUZBVFZXMMSP-GFCCVEGCSA-N 0 3 254.334 -0.578 40 0 CBABHN CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN ZINC000218133133 352235101 /nfs/dbraw/zinc/23/51/01/352235101.db2.gz CRJMXHAJWOXCEO-SRVKXCTJSA-N 0 3 284.337 -0.418 40 0 CBABHN Cc1cnc(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cn1 ZINC000205694416 352229028 /nfs/dbraw/zinc/22/90/28/352229028.db2.gz UZFFZFUBLOKCON-GHMZBOCLSA-N 0 3 250.302 -0.468 40 0 CBABHN COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 ZINC000218072015 352233929 /nfs/dbraw/zinc/23/39/29/352233929.db2.gz CGGWYKDEXDZBRG-SDDRHHMPSA-N 0 3 270.354 -0.138 40 0 CBABHN O=C(NC[C@@H]1CC[C@@H]2NCCO[C@@H]12)c1ccnnc1 ZINC000247526597 352347279 /nfs/dbraw/zinc/34/72/79/352347279.db2.gz ZKNPCGIHNFWAOZ-DLOVCJGASA-N 0 3 262.313 -0.027 40 0 CBABHN N[C@@H]1C[C@H](O)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 ZINC000257299865 352385930 /nfs/dbraw/zinc/38/59/30/352385930.db2.gz RRZIPLKJQHCTOP-QPSCCSFWSA-N 0 3 277.368 -0.370 40 0 CBABHN CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)[C@H](C)NC(N)=O)C1 ZINC000332708713 352978642 /nfs/dbraw/zinc/97/86/42/352978642.db2.gz YQJOHIRHUMZYLF-SRVKXCTJSA-N 0 3 298.387 -0.245 40 0 CBABHN CS(=O)(=O)N1CCC(n2cc(CN)nn2)CC1 ZINC000409423998 353927201 /nfs/dbraw/zinc/92/72/01/353927201.db2.gz DPBYYISFMHZSJS-UHFFFAOYSA-N 0 3 259.335 -0.667 40 0 CBABHN CNC(=O)CC[C@]1(O)CCCN(C(=O)/C=C/CN(C)C)C1 ZINC000585290124 355048182 /nfs/dbraw/zinc/04/81/82/355048182.db2.gz SOGSUPWHHSDDDB-CSPWOOARSA-N 0 3 297.399 -0.016 40 0 CBABHN CCCN(Cc1cnc[nH]1)C[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585292293 355049172 /nfs/dbraw/zinc/04/91/72/355049172.db2.gz ZWFRJTZKSLUIAJ-RTXFEEFZSA-N 0 3 269.345 -0.010 40 0 CBABHN CN1C[C@@H]2COCCN2C2(CN(C3CCOCC3)C2)C1 ZINC000604381977 355725127 /nfs/dbraw/zinc/72/51/27/355725127.db2.gz XIYOXIAMONHXQH-CQSZACIVSA-N 0 3 281.400 -0.134 40 0 biogenic,in-vitro CBABHN CN(C)S(=O)(=O)N1CC[C@](O)(CN2CCCC2)C1 ZINC000205683747 372865257 /nfs/dbraw/zinc/86/52/57/372865257.db2.gz UPTSMMRSHRVRJW-NSHDSACASA-N 0 3 277.390 -0.675 40 0 CBABHN NCC(=O)N1CC[C@@](O)(CN2CCc3ccccc3C2)C1 ZINC000257259426 372902737 /nfs/dbraw/zinc/90/27/37/372902737.db2.gz KYHGBSJVRHKKDJ-MRXNPFEDSA-N 0 3 289.379 -0.033 40 0 CBABHN CN(C)C[C@@]1(O)CCN(C(=O)C2CCOCC2)C1 ZINC000257215159 190013119 /nfs/dbraw/zinc/01/31/19/190013119.db2.gz COYLHQOHKWYFED-ZDUSSCGKSA-N 0 3 256.346 -0.062 40 0 CBABHN CCCN1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1 ZINC000257270447 190023841 /nfs/dbraw/zinc/02/38/41/190023841.db2.gz MUGQTRXJGXMVMJ-TZMCWYRMSA-N 0 3 294.355 -0.586 40 0 CBABHN NC(=O)c1cnn2c1nccc2[C@@H]1CCCN(CCO)C1 ZINC000257273040 190024838 /nfs/dbraw/zinc/02/48/38/190024838.db2.gz NEYUFKCBGRDUKA-SNVBAGLBSA-N 0 3 289.339 0.000 40 0 CBABHN CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)Cc1c(C)noc1C ZINC000257303647 190030205 /nfs/dbraw/zinc/03/02/05/190030205.db2.gz SIBHAGAMVCJZGK-NEPJUHHUSA-N 0 3 294.355 -0.374 40 0 CBABHN C[NH2+]CC(=O)N1CCOC[C@@H](Cc2cc(=O)[n-]cn2)C1 ZINC000257305763 190031117 /nfs/dbraw/zinc/03/11/17/190031117.db2.gz SRLMLYPIMAZHHV-JTQLQIEISA-N 0 3 280.328 -0.581 40 0 CBABHN CN(C)[C@@H]1CN(C(=O)Cn2nc3ccccc3n2)C[C@H]1O ZINC000257326967 190035185 /nfs/dbraw/zinc/03/51/85/190035185.db2.gz 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299008874 /nfs/dbraw/zinc/00/88/74/299008874.db2.gz ZFEHTQWTGJFRRV-IVZWLZJFSA-N 0 3 272.349 -0.629 40 0 CBABHN COc1ccccc1-n1ccn(CCN)c(=O)c1=O ZINC000096517317 419475182 /nfs/dbraw/zinc/47/51/82/419475182.db2.gz CUWPDDSGAHYVRB-UHFFFAOYSA-N 0 3 261.281 -0.034 40 0 CBABHN CN(C)C(=O)[C@@H]1CN(C)CCN(Cc2ncc[nH]2)C1 ZINC000257281750 419597424 /nfs/dbraw/zinc/59/74/24/419597424.db2.gz OQVURMCWOOCYEQ-LLVKDONJSA-N 0 3 265.361 -0.139 40 0 CBABHN CN(CCO)CCCN=c1nc2ccccc2[n+]([O-])[nH]1 ZINC000409418457 544590342 /nfs/dbraw/zinc/59/03/42/544590342.db2.gz XONIZJNOUMKMDQ-UHFFFAOYSA-N 0 3 278.336 -0.375 40 0 CBABHN CC(=O)N1C[C@@H]2CN(CC3CC3)CCN2[C@](C)(CO)C1 ZINC000514288331 420355748 /nfs/dbraw/zinc/35/57/48/420355748.db2.gz DMIJRLBQVHXARO-GJZGRUSLSA-N 0 3 281.400 -0.004 40 0 biogenic,in-vitro CBABHN CCn1c(=O)c2c(nc1N1CCNCC1)c(C)nn2C ZINC000096298949 273778672 /nfs/dbraw/zinc/77/86/72/273778672.db2.gz QGIRBLGUMNIRJS-UHFFFAOYSA-N 0 3 276.344 -0.132 40 0 CBABHN NCC(=O)N1CCOC[C@H](Cc2ncccn2)C1 ZINC000257287177 274944283 /nfs/dbraw/zinc/94/42/83/274944283.db2.gz POVLQADVMJDODT-SNVBAGLBSA-N 0 3 250.302 -0.547 40 0 CBABHN COCC(=O)N[C@@H]1CN(CC2(O)CCCCC2)C[C@H]1O ZINC000257336862 277196037 /nfs/dbraw/zinc/19/60/37/277196037.db2.gz YQICAHXLBFJLTF-VXGBXAGGSA-N 0 3 286.372 -0.511 40 0 CBABHN COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CN)cc1 ZINC000218071928 277929720 /nfs/dbraw/zinc/92/97/20/277929720.db2.gz CGGWYKDEXDZBRG-GRYCIOLGSA-N 0 3 270.354 -0.138 40 0 CBABHN CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CN ZINC000218132921 295550291 /nfs/dbraw/zinc/55/02/91/295550291.db2.gz CRJMXHAJWOXCEO-UTUOFQBUSA-N 0 3 284.337 -0.418 40 0 CBABHN CC(=O)N[C@H]1CO[C@@H](CN2CCC(C)CC2)[C@@H]1O ZINC000514289665 330463223 /nfs/dbraw/zinc/46/32/23/330463223.db2.gz YACLWPBISPEAQS-RWMBFGLXSA-N 0 3 256.346 -0.017 40 0 biogenic,in-vitro CBABHN CC(C)N1C[C@]2(CCCN(C[C@@H](O)CO)C2)C1=O ZINC000585099268 570251728 /nfs/dbraw/zinc/25/17/28/570251728.db2.gz ACDDAOSUDQKZQQ-DGCLKSJQSA-N 0 3 256.346 -0.328 40 0 CBABHN