smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cnc(N2CC[NH+](Cc3ccc(F)cc3O)CC2)nc1 ZINC000065454439 402124884 /nfs/dbraw/zinc/12/48/84/402124884.db2.gz AQYXNSMDHAUFMG-UHFFFAOYSA-N 1 2 316.380 2.206 50 10 DECALO CCCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCOCC1 ZINC000020230583 182199491 /nfs/dbraw/zinc/19/94/91/182199491.db2.gz PVRGDLAYHXRZFR-UHFFFAOYSA-N 1 2 303.358 2.283 50 10 DECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)CC1 ZINC000019841925 182156095 /nfs/dbraw/zinc/15/60/95/182156095.db2.gz QOOMGBURMIJYSP-KAMYIIQDSA-N 1 2 317.414 2.000 50 10 DECALO COC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCOCC3)c21 ZINC000019793994 182149976 /nfs/dbraw/zinc/14/99/76/182149976.db2.gz JYGKEBQBPFRIKB-UHFFFAOYSA-N 1 2 305.330 2.066 50 10 DECALO COc1cccc(O)c1C[N@@H+]1CCN(C2CCCCC2)C(=O)C1 ZINC000065375863 184331079 /nfs/dbraw/zinc/33/10/79/184331079.db2.gz UXJIGBFIDNHRTE-UHFFFAOYSA-N 1 2 318.417 2.378 50 10 DECALO COc1cccc(O)c1C[N@H+]1CCN(C2CCCCC2)C(=O)C1 ZINC000065375863 184331081 /nfs/dbraw/zinc/33/10/81/184331081.db2.gz UXJIGBFIDNHRTE-UHFFFAOYSA-N 1 2 318.417 2.378 50 10 DECALO COc1cccc(C[N@@H+]2CCN(CC(C)C)C(=O)[C@@H]2C)c1O ZINC000065532693 402125517 /nfs/dbraw/zinc/12/55/17/402125517.db2.gz GKCQTHXKFKCZAC-ZDUSSCGKSA-N 1 2 306.406 2.090 50 10 DECALO COc1cccc(C[N@H+]2CCN(CC(C)C)C(=O)[C@@H]2C)c1O ZINC000065532693 402125519 /nfs/dbraw/zinc/12/55/19/402125519.db2.gz GKCQTHXKFKCZAC-ZDUSSCGKSA-N 1 2 306.406 2.090 50 10 DECALO COc1ccc([C@]23[NH2+]CCCN2C(=O)c2ccccc23)c(O)c1 ZINC000071782946 295253097 /nfs/dbraw/zinc/25/30/97/295253097.db2.gz YPBOBFSCDHHQFC-GOSISDBHSA-N 1 2 310.353 2.051 50 10 DECALO O=C1C[N@H+](Cc2ccccc2O)CCN1Cc1ccc(F)cc1 ZINC000065405122 184337967 /nfs/dbraw/zinc/33/79/67/184337967.db2.gz CKMJVEUWGMYGQN-UHFFFAOYSA-N 1 2 314.360 2.376 50 10 DECALO O=C1C[N@@H+](Cc2ccccc2O)CCN1Cc1ccc(F)cc1 ZINC000065405122 184337969 /nfs/dbraw/zinc/33/79/69/184337969.db2.gz CKMJVEUWGMYGQN-UHFFFAOYSA-N 1 2 314.360 2.376 50 10 DECALO CC(C)OC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](C)CC3 ZINC000006737152 401732170 /nfs/dbraw/zinc/73/21/70/401732170.db2.gz VPYATBFSSZQFHV-UHFFFAOYSA-N 1 2 305.403 2.432 50 10 DECALO CC(C)OC(=O)c1sc2nc3c(cc2c1N)C[N@H+](C)CC3 ZINC000006737152 401732171 /nfs/dbraw/zinc/73/21/71/401732171.db2.gz VPYATBFSSZQFHV-UHFFFAOYSA-N 1 2 305.403 2.432 50 10 DECALO NC(=O)[C@@H]1CCCN(c2ccc(CNc3cccc[nH+]3)cc2)C1 ZINC000054124338 402063278 /nfs/dbraw/zinc/06/32/78/402063278.db2.gz PAZLPHUODMDJBC-OAHLLOKOSA-N 1 2 310.401 2.395 50 10 DECALO Cc1ccccc1/C=C1/SC(N2CC[NH+](C)CC2)=NC1=O ZINC000075279339 355078564 /nfs/dbraw/zinc/07/85/64/355078564.db2.gz WITZDFIAAWHDEM-SDNWHVSQSA-N 1 2 301.415 2.213 50 10 DECALO CCCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000020603744 182237175 /nfs/dbraw/zinc/23/71/75/182237175.db2.gz TVOXIHMBBOWEKY-QGZVFWFLSA-N 1 2 319.449 2.042 50 10 DECALO CCC12CN3CC(C)(C[N@H+](C1)C3c1cccc(OC)c1O)C2=O ZINC000019323557 401821975 /nfs/dbraw/zinc/82/19/75/401821975.db2.gz PGRZKKGBLLDBOW-UHFFFAOYSA-N 1 2 316.401 2.016 50 10 biogenic DECALO CCC12CN3CC(C)(C[N@@H+](C1)C3c1cccc(OC)c1O)C2=O ZINC000019323557 401821977 /nfs/dbraw/zinc/82/19/77/401821977.db2.gz PGRZKKGBLLDBOW-UHFFFAOYSA-N 1 2 316.401 2.016 50 10 biogenic DECALO COc1ccc(N2CC[NH+]([C@@H](C)c3nnc(C)o3)CC2)cc1 ZINC000071819419 402281538 /nfs/dbraw/zinc/28/15/38/402281538.db2.gz GYVMPQPTANVZQA-LBPRGKRZSA-N 1 2 302.378 2.270 50 10 DECALO CCCC12CN3CC(C)(C[N@H+](C1)C3c1ccc(O)cc1O)C2=O ZINC000019322269 182115314 /nfs/dbraw/zinc/11/53/14/182115314.db2.gz QIWUZRLMUZFCGZ-UHFFFAOYSA-N 1 2 316.401 2.103 50 10 DECALO CCCC12CN3CC(C)(C[N@@H+](C1)C3c1ccc(O)cc1O)C2=O ZINC000019322269 182115316 /nfs/dbraw/zinc/11/53/16/182115316.db2.gz QIWUZRLMUZFCGZ-UHFFFAOYSA-N 1 2 316.401 2.103 50 10 DECALO C[NH+](C)[C@H](C(=O)NCc1ccc(O)cc1O)c1ccccc1F ZINC000095372687 402028904 /nfs/dbraw/zinc/02/89/04/402028904.db2.gz SWYUMVDTFNLJCA-INIZCTEOSA-N 1 2 318.348 2.156 50 10 DECALO CCC(CC)NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057548020 402095069 /nfs/dbraw/zinc/09/50/69/402095069.db2.gz NBPINVZFWXGERA-UHFFFAOYSA-N 1 2 319.449 2.122 50 10 DECALO CCCOC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](C)CC3 ZINC000006737153 181379859 /nfs/dbraw/zinc/37/98/59/181379859.db2.gz TXEUCEBHGMUAAF-UHFFFAOYSA-N 1 2 305.403 2.433 50 10 DECALO CCCOC(=O)c1sc2nc3c(cc2c1N)C[N@H+](C)CC3 ZINC000006737153 181379860 /nfs/dbraw/zinc/37/98/60/181379860.db2.gz TXEUCEBHGMUAAF-UHFFFAOYSA-N 1 2 305.403 2.433 50 10 DECALO CC[N@H+](Cc1nnnn1C1CC1)Cc1ccc(N(C)C)cc1 ZINC000044072497 183393592 /nfs/dbraw/zinc/39/35/92/183393592.db2.gz UKDCLOUKEVUMIW-UHFFFAOYSA-N 1 2 300.410 2.096 50 10 DECALO CC[N@@H+](Cc1nnnn1C1CC1)Cc1ccc(N(C)C)cc1 ZINC000044072497 183393595 /nfs/dbraw/zinc/39/35/95/183393595.db2.gz UKDCLOUKEVUMIW-UHFFFAOYSA-N 1 2 300.410 2.096 50 10 DECALO CCC[C@H](C)NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000039561419 401924586 /nfs/dbraw/zinc/92/45/86/401924586.db2.gz CUQYCLJGOCDMKX-HNNXBMFYSA-N 1 2 319.449 2.122 50 10 DECALO CCCC[N@H+](CC(N)=O)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000050145706 402025801 /nfs/dbraw/zinc/02/58/01/402025801.db2.gz OZEAFOCDQSQNIK-UHFFFAOYSA-N 1 2 312.797 2.336 50 10 DECALO CCCC[N@@H+](CC(N)=O)Cc1cc(Cl)cc(C(C)=O)c1O ZINC000050145706 402025803 /nfs/dbraw/zinc/02/58/03/402025803.db2.gz OZEAFOCDQSQNIK-UHFFFAOYSA-N 1 2 312.797 2.336 50 10 DECALO O=C1NC[C@@]2(CCC[N@@H+](Cc3cc(Cl)c(F)cc3O)C2)O1 ZINC000952874673 792790388 /nfs/dbraw/zinc/79/03/88/792790388.db2.gz LKEWTSNLRKGMOQ-CQSZACIVSA-N 1 2 314.744 2.259 50 10 DECALO O=C1NC[C@@]2(CCC[N@H+](Cc3cc(Cl)c(F)cc3O)C2)O1 ZINC000952874673 792790395 /nfs/dbraw/zinc/79/03/95/792790395.db2.gz LKEWTSNLRKGMOQ-CQSZACIVSA-N 1 2 314.744 2.259 50 10 DECALO CCOCc1cc(CN2CC[NH+](C)CC2)c(O)c2ncccc12 ZINC000021167846 182268115 /nfs/dbraw/zinc/26/81/15/182268115.db2.gz NOYJZIIMKZIQSO-UHFFFAOYSA-N 1 2 315.417 2.224 50 10 DECALO Cc1ccc(/C=C2/SC(N3CC[NH+](C)CC3)=NC2=O)cc1 ZINC000019940063 401822785 /nfs/dbraw/zinc/82/27/85/401822785.db2.gz GJRZEJOBVATPBF-SDNWHVSQSA-N 1 2 301.415 2.213 50 10 DECALO Cc1nnc([C@@H](C)[N@H+](C)Cc2ccc(N3CCOCC3)cc2)o1 ZINC000095978521 402041074 /nfs/dbraw/zinc/04/10/74/402041074.db2.gz SNCFWEFGVGMOEE-CYBMUJFWSA-N 1 2 316.405 2.408 50 10 DECALO Cc1nnc([C@@H](C)[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)o1 ZINC000095978521 402041075 /nfs/dbraw/zinc/04/10/75/402041075.db2.gz SNCFWEFGVGMOEE-CYBMUJFWSA-N 1 2 316.405 2.408 50 10 DECALO Cc1c(C)c(=O)oc2c(C)c(O)c(C[NH+]3CCN(C)CC3)cc12 ZINC000020412213 401823948 /nfs/dbraw/zinc/82/39/48/401823948.db2.gz XWODARNIAWIHSE-UHFFFAOYSA-N 1 2 316.401 2.171 50 10 DECALO Cc1c(C)c(=O)oc2c(C)c(O)c(CN3CC[NH+](C)CC3)cc12 ZINC000020412213 401823951 /nfs/dbraw/zinc/82/39/51/401823951.db2.gz XWODARNIAWIHSE-UHFFFAOYSA-N 1 2 316.401 2.171 50 10 DECALO COc1ccc([NH+]2CCC(N(C)C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000065608954 402126378 /nfs/dbraw/zinc/12/63/78/402126378.db2.gz SMOTXEWCYUIFFO-KRWDZBQOSA-N 1 2 318.417 2.301 50 10 DECALO COc1ccc([NH+]2CCC(N(C)C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000065608956 402126971 /nfs/dbraw/zinc/12/69/71/402126971.db2.gz SMOTXEWCYUIFFO-QGZVFWFLSA-N 1 2 318.417 2.301 50 10 DECALO CCc1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc1 ZINC000013749152 401803803 /nfs/dbraw/zinc/80/38/03/401803803.db2.gz KHTUSKGHRUIAKM-QINSGFPZSA-N 1 2 315.442 2.467 50 10 DECALO C[C@@H](Cn1cc[nH+]c1)NC(=O)/C=C/c1ccc2c(c1)CCCN2C ZINC000058367681 402101161 /nfs/dbraw/zinc/10/11/61/402101161.db2.gz UJUUDEHZNCTEEP-VFADXPBXSA-N 1 2 324.428 2.484 50 10 DECALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(F)c3)S2)CC1 ZINC000028287480 401851252 /nfs/dbraw/zinc/85/12/52/401851252.db2.gz AXNKAHSGCQZNIK-RAXLEYEMSA-N 1 2 305.378 2.043 50 10 DECALO C[C@H](Cn1cc[nH+]c1)NC(=O)/C=C/c1ccc2c(c1)CCCN2C ZINC000058367682 402101140 /nfs/dbraw/zinc/10/11/40/402101140.db2.gz UJUUDEHZNCTEEP-PMGBHYCQSA-N 1 2 324.428 2.484 50 10 DECALO OCC[C@H]1C[N@H+](Cc2ccccc2O)CCN1C1CCCC1 ZINC000023360319 182358063 /nfs/dbraw/zinc/35/80/63/182358063.db2.gz GZBOLFXVYZYZTI-KRWDZBQOSA-N 1 2 304.434 2.203 50 10 DECALO OCC[C@H]1C[N@@H+](Cc2ccccc2O)CCN1C1CCCC1 ZINC000023360319 182358066 /nfs/dbraw/zinc/35/80/66/182358066.db2.gz GZBOLFXVYZYZTI-KRWDZBQOSA-N 1 2 304.434 2.203 50 10 DECALO O=C1NCCCC[C@@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000036977299 401909626 /nfs/dbraw/zinc/90/96/26/401909626.db2.gz QATZZPFQEUBNRL-NSHDSACASA-N 1 2 303.189 2.457 50 10 DECALO CC(C)(C)N[N+](=O)C(Br)(Br)[N+](=O)[O-] ZINC000225429718 201707538 /nfs/dbraw/zinc/70/75/38/201707538.db2.gz APHQGPJIDTVHOI-UHFFFAOYSA-N 1 2 319.961 2.317 50 10 DECALO O=c1oc2c(ccc(O)c2C[NH2+]C[C@H]2CCCO2)c2c1CCC2 ZINC000006661394 181367447 /nfs/dbraw/zinc/36/74/47/181367447.db2.gz SPZPQOHURIETNL-LLVKDONJSA-N 1 2 315.369 2.256 50 10 DECALO COc1cccc(C[N@@H+]2CCN(CC(C)C)C(=O)[C@H]2C)c1O ZINC000065532689 184361882 /nfs/dbraw/zinc/36/18/82/184361882.db2.gz GKCQTHXKFKCZAC-CYBMUJFWSA-N 1 2 306.406 2.090 50 10 DECALO COc1cccc(C[N@H+]2CCN(CC(C)C)C(=O)[C@H]2C)c1O ZINC000065532689 184361884 /nfs/dbraw/zinc/36/18/84/184361884.db2.gz GKCQTHXKFKCZAC-CYBMUJFWSA-N 1 2 306.406 2.090 50 10 DECALO CN(C)c1ccc([C@@H]2NC(=S)N=C3C4CC[NH+](CC4)C32)cc1 ZINC000004168115 401725582 /nfs/dbraw/zinc/72/55/82/401725582.db2.gz GCLQTGMIGNQTLG-AWEZNQCLSA-N 1 2 314.458 2.209 50 10 DECALO COc1ccc(N2CCC([N@H+](C)Cc3ncon3)CC2)cc1 ZINC000670466623 540937807 /nfs/dbraw/zinc/93/78/07/540937807.db2.gz UHNYEWRMVJYPHK-UHFFFAOYSA-N 1 2 302.378 2.179 50 10 DECALO COc1ccc(N2CCC([N@@H+](C)Cc3ncon3)CC2)cc1 ZINC000670466623 540937810 /nfs/dbraw/zinc/93/78/10/540937810.db2.gz UHNYEWRMVJYPHK-UHFFFAOYSA-N 1 2 302.378 2.179 50 10 DECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)CC1 ZINC000019842457 182155831 /nfs/dbraw/zinc/15/58/31/182155831.db2.gz IVCGYTBNXJAAAX-KAMYIIQDSA-N 1 2 319.405 2.434 50 10 DECALO COc1ccc(N2CCC[N@H+](Cc3nc(C)no3)CC2)cc1 ZINC000052466819 402043054 /nfs/dbraw/zinc/04/30/54/402043054.db2.gz LPMUUNUEZVQDQB-UHFFFAOYSA-N 1 2 302.378 2.099 50 10 DECALO COc1ccc(N2CCC[N@@H+](Cc3nc(C)no3)CC2)cc1 ZINC000052466819 402043055 /nfs/dbraw/zinc/04/30/55/402043055.db2.gz LPMUUNUEZVQDQB-UHFFFAOYSA-N 1 2 302.378 2.099 50 10 DECALO CCc1c(C)c2ccc(O)c(C[NH+]3CCOCC3)c2oc1=O ZINC000015834010 281368485 /nfs/dbraw/zinc/36/84/85/281368485.db2.gz BUVOSRXVNBCVRE-UHFFFAOYSA-N 1 2 303.358 2.202 50 10 DECALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000019566613 301068442 /nfs/dbraw/zinc/06/84/42/301068442.db2.gz WBYAFENTWYUJID-VXGBXAGGSA-N 1 2 303.358 2.416 50 10 biogenic DECALO Cc1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc1 ZINC000000082850 401687924 /nfs/dbraw/zinc/68/79/24/401687924.db2.gz GJRZEJOBVATPBF-KAMYIIQDSA-N 1 2 301.415 2.213 50 10 DECALO CN1CC[NH+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)CC1 ZINC000019789535 277108914 /nfs/dbraw/zinc/10/89/14/277108914.db2.gz NWHFPTVSFCZSAL-UHFFFAOYSA-N 1 2 324.380 2.399 50 10 DECALO Cc1cc(C[N@@H+](C)Cc2cc(=O)oc3cc(O)c(O)cc23)no1 ZINC000097049058 402103048 /nfs/dbraw/zinc/10/30/48/402103048.db2.gz KEOAKGMRPFRIPP-UHFFFAOYSA-N 1 2 316.313 2.133 50 10 DECALO Cc1cc(C[N@H+](C)Cc2cc(=O)oc3cc(O)c(O)cc23)no1 ZINC000097049058 402103049 /nfs/dbraw/zinc/10/30/49/402103049.db2.gz KEOAKGMRPFRIPP-UHFFFAOYSA-N 1 2 316.313 2.133 50 10 DECALO Cc1[nH]ncc1C[NH2+][C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000065463740 402125337 /nfs/dbraw/zinc/12/53/37/402125337.db2.gz BFRBWTPHYFTEQA-ZDUSSCGKSA-N 1 2 300.406 2.406 50 10 DECALO COc1ccc(OC)c([C@H]2[NH2+]CCc3cc(O)c(O)cc32)c1 ZINC000003727898 181044724 /nfs/dbraw/zinc/04/47/24/181044724.db2.gz PUSFFDXPAONMDW-KRWDZBQOSA-N 1 2 301.342 2.350 50 10 DECALO CCOC(=O)[C@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2O)C1 ZINC000004989022 181185840 /nfs/dbraw/zinc/18/58/40/181185840.db2.gz AYGPNTYYTYMSKS-NSHDSACASA-N 1 2 308.334 2.076 50 10 DECALO CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2O)C1 ZINC000004989022 181185841 /nfs/dbraw/zinc/18/58/41/181185841.db2.gz AYGPNTYYTYMSKS-NSHDSACASA-N 1 2 308.334 2.076 50 10 DECALO COc1ccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1OC ZINC000003727929 181044729 /nfs/dbraw/zinc/04/47/29/181044729.db2.gz JROWMMCJPNPOEB-KRWDZBQOSA-N 1 2 301.342 2.350 50 10 biogenic DECALO CN(C)c1ccc(/C=C2\SC(=O)N(C[NH+](C)C)C2=O)cc1 ZINC000033518456 354160261 /nfs/dbraw/zinc/16/02/61/354160261.db2.gz NIGGITRMJFINFX-LCYFTJDESA-N 1 2 305.403 2.308 50 10 DECALO CC1(C)C[C@@H]1C(=O)Nc1ccc(O)c(C[NH+]2CCOCC2)c1 ZINC000151843022 402060564 /nfs/dbraw/zinc/06/05/64/402060564.db2.gz LLEDAWLGNXVEKT-CQSZACIVSA-N 1 2 304.390 2.209 50 10 DECALO CN(C)c1ccc(C[N@H+](C)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000022366572 182319755 /nfs/dbraw/zinc/31/97/55/182319755.db2.gz DUGQSSWGFGHRDT-UHFFFAOYSA-N 1 2 323.396 2.438 50 10 DECALO CN(C)c1ccc(C[N@@H+](C)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000022366572 182319757 /nfs/dbraw/zinc/31/97/57/182319757.db2.gz DUGQSSWGFGHRDT-UHFFFAOYSA-N 1 2 323.396 2.438 50 10 DECALO Cc1ccc2[nH+]c3c(n2c1)[C@H](c1ccc(O)c(O)c1)CC(=O)NC3 ZINC000065459342 292394065 /nfs/dbraw/zinc/39/40/65/292394065.db2.gz IMHHKUMSMWOISE-LBPRGKRZSA-N 1 2 323.352 2.206 50 10 DECALO COc1ccc(OC)c([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)c1 ZINC000003727897 181044758 /nfs/dbraw/zinc/04/47/58/181044758.db2.gz PUSFFDXPAONMDW-QGZVFWFLSA-N 1 2 301.342 2.350 50 10 DECALO CCCC12CN3CC(C)(C[N@H+](C1)C3c1ccccc1O)C2=O ZINC000019322259 401822405 /nfs/dbraw/zinc/82/24/05/401822405.db2.gz CLFWXCTZHKCXSI-UHFFFAOYSA-N 1 2 300.402 2.398 50 10 biogenic DECALO CCCC12CN3CC(C)(C[N@@H+](C1)C3c1ccccc1O)C2=O ZINC000019322259 401822407 /nfs/dbraw/zinc/82/24/07/401822407.db2.gz CLFWXCTZHKCXSI-UHFFFAOYSA-N 1 2 300.402 2.398 50 10 biogenic DECALO COc1ccc(N2CC[NH+]([C@H](C)c3nnc(C)o3)CC2)cc1 ZINC000071819418 402281600 /nfs/dbraw/zinc/28/16/00/402281600.db2.gz GYVMPQPTANVZQA-GFCCVEGCSA-N 1 2 302.378 2.270 50 10 DECALO Cc1[nH]ncc1C[NH2+]Cc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000097160014 355702145 /nfs/dbraw/zinc/70/21/45/355702145.db2.gz BPLKDYTVDUASFB-UHFFFAOYSA-N 1 2 318.396 2.108 50 10 DECALO CCC12CN3CC(CC)(C[NH+](C1)C3c1ccccc1O)C2=O ZINC000019320130 401822392 /nfs/dbraw/zinc/82/23/92/401822392.db2.gz DFYNGHVHFGIPBD-UHFFFAOYSA-N 1 2 300.402 2.398 50 10 biogenic DECALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+]C(C)C)c2oc1=O ZINC000006759594 181384526 /nfs/dbraw/zinc/38/45/26/181384526.db2.gz PCINQOLYIBZNDY-UHFFFAOYSA-N 1 2 319.357 2.021 50 10 DECALO CCc1cc(=O)oc2c(C)c(O)c(C[NH+]3CCN(C)CC3)cc12 ZINC000020649447 281375385 /nfs/dbraw/zinc/37/53/85/281375385.db2.gz GCQQJTYIHUMFQK-UHFFFAOYSA-N 1 2 316.401 2.117 50 10 DECALO CCc1cc(=O)oc2c(C)c(O)c(CN3CC[NH+](C)CC3)cc12 ZINC000020649447 281375392 /nfs/dbraw/zinc/37/53/92/281375392.db2.gz GCQQJTYIHUMFQK-UHFFFAOYSA-N 1 2 316.401 2.117 50 10 DECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1 ZINC000019842084 182155518 /nfs/dbraw/zinc/15/55/18/182155518.db2.gz QWAPFOOAKZYIRB-KAMYIIQDSA-N 1 2 317.414 2.000 50 10 DECALO O=c1oc2c(ccc(O)c2C[NH2+]C[C@@H]2CCCO2)c2c1CCC2 ZINC000006661393 181367221 /nfs/dbraw/zinc/36/72/21/181367221.db2.gz SPZPQOHURIETNL-NSHDSACASA-N 1 2 315.369 2.256 50 10 DECALO CCC12CN3CC(CC)(C[NH+](C1)C3c1ccc(O)cc1O)C2=O ZINC000019323127 401822149 /nfs/dbraw/zinc/82/21/49/401822149.db2.gz RTMVIRVYQKFXPB-UHFFFAOYSA-N 1 2 316.401 2.103 50 10 biogenic DECALO O=[N+]([O-])c1ccc(O)c(C[NH2+]C[C@@H](O)c2cccc(F)c2)c1 ZINC000071792563 402277392 /nfs/dbraw/zinc/27/73/92/402277392.db2.gz RMARTCCADCBSFN-OAHLLOKOSA-N 1 2 306.293 2.263 50 10 DECALO Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000015723633 182013648 /nfs/dbraw/zinc/01/36/48/182013648.db2.gz MOVDKJOHPSYMSP-YBEGLDIGSA-N 1 2 324.384 2.340 50 10 DECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3O)S2)CC1 ZINC000019841929 182155687 /nfs/dbraw/zinc/15/56/87/182155687.db2.gz MXVGPIGMEBUHIA-KAMYIIQDSA-N 1 2 317.414 2.000 50 10 DECALO OCC[C@@H]1C[N@H+](Cc2ccccc2O)CCN1C1CCCC1 ZINC000023360316 182358505 /nfs/dbraw/zinc/35/85/05/182358505.db2.gz GZBOLFXVYZYZTI-QGZVFWFLSA-N 1 2 304.434 2.203 50 10 DECALO OCC[C@@H]1C[N@@H+](Cc2ccccc2O)CCN1C1CCCC1 ZINC000023360316 182358506 /nfs/dbraw/zinc/35/85/06/182358506.db2.gz GZBOLFXVYZYZTI-QGZVFWFLSA-N 1 2 304.434 2.203 50 10 DECALO NC(=O)[C@H]1CCCN(c2ccc(CNc3cccc[nH+]3)cc2)C1 ZINC000054124337 402063272 /nfs/dbraw/zinc/06/32/72/402063272.db2.gz PAZLPHUODMDJBC-HNNXBMFYSA-N 1 2 310.401 2.395 50 10 DECALO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2O)C1 ZINC000004989021 181186066 /nfs/dbraw/zinc/18/60/66/181186066.db2.gz AYGPNTYYTYMSKS-LLVKDONJSA-N 1 2 308.334 2.076 50 10 DECALO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2O)C1 ZINC000004989021 181186068 /nfs/dbraw/zinc/18/60/68/181186068.db2.gz AYGPNTYYTYMSKS-LLVKDONJSA-N 1 2 308.334 2.076 50 10 DECALO CCCc1cc(=O)oc2c1ccc(O)c2CN1CC[NH+](C)CC1 ZINC000019361344 182119294 /nfs/dbraw/zinc/11/92/94/182119294.db2.gz NBARNRAPUINKJV-UHFFFAOYSA-N 1 2 316.401 2.199 50 10 DECALO CCCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCN(C)CC1 ZINC000019361344 182119297 /nfs/dbraw/zinc/11/92/97/182119297.db2.gz NBARNRAPUINKJV-UHFFFAOYSA-N 1 2 316.401 2.199 50 10 DECALO O=c1oc2c(ccc(O)c2C[NH+]2CCOCC2)c2c1CCCC2 ZINC000019789532 182149493 /nfs/dbraw/zinc/14/94/93/182149493.db2.gz PCZHTJNPPCHGQF-UHFFFAOYSA-N 1 2 315.369 2.210 50 10 aggregator DECALO COc1ccc(N2CCN(c3cc(N)nc[nH+]3)CC2(C)C)cc1 ZINC000096166523 402064477 /nfs/dbraw/zinc/06/44/77/402064477.db2.gz GACKAJSUZRXGHU-UHFFFAOYSA-N 1 2 313.405 2.173 50 10 DECALO COc1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1OC ZINC000003727930 181044782 /nfs/dbraw/zinc/04/47/82/181044782.db2.gz JROWMMCJPNPOEB-QGZVFWFLSA-N 1 2 301.342 2.350 50 10 biogenic DECALO CC(C)NC(=O)C1CC[NH+](Cc2cc([N+](=O)[O-])ccc2O)CC1 ZINC000069586220 402233362 /nfs/dbraw/zinc/23/33/62/402233362.db2.gz HXCJANWLMVWZQL-UHFFFAOYSA-N 1 2 321.377 2.037 50 10 DECALO O=[N+]([O-])c1ccc(O)c(C[NH2+]C[C@H](O)c2cccc(F)c2)c1 ZINC000071792564 402277271 /nfs/dbraw/zinc/27/72/71/402277271.db2.gz RMARTCCADCBSFN-HNNXBMFYSA-N 1 2 306.293 2.263 50 10 DECALO O=C(NCc1cccc(Cn2cc[nH+]c2)c1)c1cccc(O)c1O ZINC000192979762 424866329 /nfs/dbraw/zinc/86/63/29/424866329.db2.gz WNQNVMJWKZWTNC-UHFFFAOYSA-N 1 2 323.352 2.273 50 10 DECALO CC[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(C)o3)S2)CC1 ZINC000019848449 182156301 /nfs/dbraw/zinc/15/63/01/182156301.db2.gz AYAXXJNQSVDCMI-JLHYYAGUSA-N 1 2 305.403 2.196 50 10 DECALO O=C1NCCCC[C@H]1[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000036977297 401909469 /nfs/dbraw/zinc/90/94/69/401909469.db2.gz QATZZPFQEUBNRL-LLVKDONJSA-N 1 2 303.189 2.457 50 10 DECALO CCOC(=O)C1CC[NH+](Cc2cc([N+](=O)[O-])ccc2O)CC1 ZINC000004988307 181185831 /nfs/dbraw/zinc/18/58/31/181185831.db2.gz FREWUSAIGFEDGG-UHFFFAOYSA-N 1 2 308.334 2.076 50 10 DECALO C[NH+](C)Cc1c(O)ccc(C(=O)COc2ccccc2)c1O ZINC000019912008 182163728 /nfs/dbraw/zinc/16/37/28/182163728.db2.gz YVWPPPWERBFVRN-UHFFFAOYSA-N 1 2 301.342 2.421 50 10 DECALO COc1ccc(N2CC[N@H+](Cc3nonc3C)[C@@H](C)C2)cc1 ZINC000670463616 540937758 /nfs/dbraw/zinc/93/77/58/540937758.db2.gz KCJPWVCUTHDYCS-LBPRGKRZSA-N 1 2 302.378 2.097 50 10 DECALO COc1ccc(N2CC[N@@H+](Cc3nonc3C)[C@@H](C)C2)cc1 ZINC000670463616 540937760 /nfs/dbraw/zinc/93/77/60/540937760.db2.gz KCJPWVCUTHDYCS-LBPRGKRZSA-N 1 2 302.378 2.097 50 10 DECALO COc1ccc([NH+]2CCC(Nc3ncnc4nc[nH]c43)CC2)cc1 ZINC000058343390 402100205 /nfs/dbraw/zinc/10/02/05/402100205.db2.gz NJLKCCDLHXWVRJ-UHFFFAOYSA-N 1 2 324.388 2.442 50 10 DECALO CN(C)c1ccc([C@H]2NC(=S)N=C3C4CC[NH+](CC4)C32)cc1 ZINC000004168114 289411985 /nfs/dbraw/zinc/41/19/85/289411985.db2.gz GCLQTGMIGNQTLG-CQSZACIVSA-N 1 2 314.458 2.209 50 10 DECALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)CC1 ZINC000019848768 282943450 /nfs/dbraw/zinc/94/34/50/282943450.db2.gz MYNWZQRHOXAUFM-RAXLEYEMSA-N 1 2 305.378 2.043 50 10 DECALO C[N@H+]1C=CC(C(=O)N=NC(=O)COc2ccccc2O)=CC1 ZINC000334157742 257262021 /nfs/dbraw/zinc/26/20/21/257262021.db2.gz SKSJDCYMYIWISV-UHFFFAOYSA-N 1 2 301.302 2.492 50 10 DECALO C[N@@H+]1C=CC(C(=O)N=NC(=O)COc2ccccc2O)=CC1 ZINC000334157742 257262023 /nfs/dbraw/zinc/26/20/23/257262023.db2.gz SKSJDCYMYIWISV-UHFFFAOYSA-N 1 2 301.302 2.492 50 10 DECALO CC(NCCc1c[nH]c[nH+]1)=C1C(C)=NN(c2ccccc2)C1=O ZINC000013519713 401800713 /nfs/dbraw/zinc/80/07/13/401800713.db2.gz FOPTVWPUQDBLMV-VBKFSLOCSA-N 1 2 309.373 2.239 50 10 DECALO CC(NCCc1c[nH+]c[nH]1)=C1C(C)=NN(c2ccccc2)C1=O ZINC000013519713 401800714 /nfs/dbraw/zinc/80/07/14/401800714.db2.gz FOPTVWPUQDBLMV-VBKFSLOCSA-N 1 2 309.373 2.239 50 10 DECALO CN(Cc1ccccc1O)C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000045426156 424816952 /nfs/dbraw/zinc/81/69/52/424816952.db2.gz KBXDCGNYMGTLDJ-UHFFFAOYSA-N 1 2 324.384 2.424 50 10 DECALO CC(C)C12CN3CC(C)(C[N@H+](C1)C3c1ccccc1O)C2=O ZINC000032123817 401876631 /nfs/dbraw/zinc/87/66/31/401876631.db2.gz YBKPGSQISZHPRL-UHFFFAOYSA-N 1 2 300.402 2.253 50 10 biogenic DECALO CC(C)C12CN3CC(C)(C[N@@H+](C1)C3c1ccccc1O)C2=O ZINC000032123817 401876635 /nfs/dbraw/zinc/87/66/35/401876635.db2.gz YBKPGSQISZHPRL-UHFFFAOYSA-N 1 2 300.402 2.253 50 10 biogenic DECALO Cn1cc[nH+]c1-c1cccc(CNC(=O)c2cccc(O)c2O)c1 ZINC000365757940 404715920 /nfs/dbraw/zinc/71/59/20/404715920.db2.gz LENWJBGMKGCEJC-UHFFFAOYSA-N 1 2 323.352 2.428 50 10 DECALO O=C1NC[C@]2(CCC[N@@H+](Cc3cc(Cl)c(F)cc3O)C2)O1 ZINC000952874672 792790114 /nfs/dbraw/zinc/79/01/14/792790114.db2.gz LKEWTSNLRKGMOQ-AWEZNQCLSA-N 1 2 314.744 2.259 50 10 DECALO O=C1NC[C@]2(CCC[N@H+](Cc3cc(Cl)c(F)cc3O)C2)O1 ZINC000952874672 792790120 /nfs/dbraw/zinc/79/01/20/792790120.db2.gz LKEWTSNLRKGMOQ-AWEZNQCLSA-N 1 2 314.744 2.259 50 10 DECALO O=c1oc2c(ccc(O)c2C[NH+]2CCOCC2)c2ccccc12 ZINC000019789530 285228039 /nfs/dbraw/zinc/22/80/39/285228039.db2.gz KCLFRHGSQKKHMU-UHFFFAOYSA-N 1 2 311.337 2.484 50 10 DECALO COC(=O)c1sc2nc3c(cc2c1N)C[N@H+](C(C)C)CC3 ZINC000020289874 401823677 /nfs/dbraw/zinc/82/36/77/401823677.db2.gz AGDCLJUDTSRHLH-UHFFFAOYSA-N 1 2 305.403 2.432 50 10 DECALO COC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](C(C)C)CC3 ZINC000020289874 401823678 /nfs/dbraw/zinc/82/36/78/401823678.db2.gz AGDCLJUDTSRHLH-UHFFFAOYSA-N 1 2 305.403 2.432 50 10 DECALO C[N@H+](Cc1nccn1C(F)F)Cc1cc2c(cc1O)OCO2 ZINC000012535781 401787845 /nfs/dbraw/zinc/78/78/45/401787845.db2.gz AONVBASZXBIGQN-UHFFFAOYSA-N 1 2 311.288 2.345 50 10 DECALO C[N@@H+](Cc1nccn1C(F)F)Cc1cc2c(cc1O)OCO2 ZINC000012535781 401787847 /nfs/dbraw/zinc/78/78/47/401787847.db2.gz AONVBASZXBIGQN-UHFFFAOYSA-N 1 2 311.288 2.345 50 10 DECALO CCOc1cccc(C[N@H+](CC)Cc2nc(COC)no2)c1O ZINC000055107717 402076115 /nfs/dbraw/zinc/07/61/15/402076115.db2.gz UWHUXXVFUXMAID-UHFFFAOYSA-N 1 2 321.377 2.342 50 10 DECALO CCOc1cccc(C[N@@H+](CC)Cc2nc(COC)no2)c1O ZINC000055107717 402076117 /nfs/dbraw/zinc/07/61/17/402076117.db2.gz UWHUXXVFUXMAID-UHFFFAOYSA-N 1 2 321.377 2.342 50 10 DECALO CCCn1cnnc1C[NH2+]Cc1ccc(OC)c(COC)c1 ZINC000952871862 792789493 /nfs/dbraw/zinc/78/94/93/792789493.db2.gz FFLYEGGWJIJSNE-UHFFFAOYSA-N 1 2 304.394 2.133 50 10 DECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(C)o3)S2)CC1 ZINC000019842088 182155503 /nfs/dbraw/zinc/15/55/03/182155503.db2.gz AYAXXJNQSVDCMI-RAXLEYEMSA-N 1 2 305.403 2.196 50 10 DECALO Cc1[nH]ncc1C[NH2+][C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000065463743 402125726 /nfs/dbraw/zinc/12/57/26/402125726.db2.gz BFRBWTPHYFTEQA-CYBMUJFWSA-N 1 2 300.406 2.406 50 10 DECALO CC(C)(C)OC(=O)N1CC[NH+](CCOc2ccc(N)cc2)CC1 ZINC000145171465 186036497 /nfs/dbraw/zinc/03/64/97/186036497.db2.gz WORVXGOCMSUNBU-UHFFFAOYSA-N 1 2 321.421 2.200 50 10 DECALO O=C1N=C(N2CCCC[NH2+]2)S/C1=C\c1ccc(F)cc1O ZINC000145492278 186037403 /nfs/dbraw/zinc/03/74/03/186037403.db2.gz SKCADXVKQRCWTR-GHXNOFRVSA-N 1 2 307.350 2.102 50 10 in-vitro DECALO CCC[C@@H](C)NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000039561418 401924332 /nfs/dbraw/zinc/92/43/32/401924332.db2.gz CUQYCLJGOCDMKX-OAHLLOKOSA-N 1 2 319.449 2.122 50 10 DECALO C[C@@H](Cn1cc[nH+]c1)NC(=O)/C=C\c1ccc2c(c1)CCCN2C ZINC000096400952 402077835 /nfs/dbraw/zinc/07/78/35/402077835.db2.gz UJUUDEHZNCTEEP-LYASGUKUSA-N 1 2 324.428 2.484 50 10 DECALO CC(C)C(=O)N[C@@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2O)C1 ZINC000069703761 402239693 /nfs/dbraw/zinc/23/96/93/402239693.db2.gz XSUVCMOFBZRWGE-CYBMUJFWSA-N 1 2 321.377 2.037 50 10 DECALO CC(C)C(=O)N[C@@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2O)C1 ZINC000069703761 402239695 /nfs/dbraw/zinc/23/96/95/402239695.db2.gz XSUVCMOFBZRWGE-CYBMUJFWSA-N 1 2 321.377 2.037 50 10 DECALO C[NH+]1CCN(c2cccc3c2C(=O)c2ccccc2C3=O)CC1 ZINC000005129139 277113524 /nfs/dbraw/zinc/11/35/24/277113524.db2.gz OIEZQGTXHKRASP-UHFFFAOYSA-N 1 2 306.365 2.214 50 10 DECALO Cc1ccc2[nH+]c3c(n2c1)[C@@H](c1ccc(O)c(O)c1)CC(=O)NC3 ZINC000065459343 281163236 /nfs/dbraw/zinc/16/32/36/281163236.db2.gz IMHHKUMSMWOISE-GFCCVEGCSA-N 1 2 323.352 2.206 50 10 DECALO CC[NH+]1CCN(C2=NC(=O)/C(=C\c3ccccc3)S2)CC1 ZINC000019948343 182169650 /nfs/dbraw/zinc/16/96/50/182169650.db2.gz BQHKIMCTDZTGPR-WYMLVPIESA-N 1 2 301.415 2.294 50 10 DECALO COc1ccc([NH+]2CCC(Nc3[nH+]cnc4[n-]ncc43)CC2)cc1 ZINC000069436107 402223531 /nfs/dbraw/zinc/22/35/31/402223531.db2.gz HDFZCPBXRYHKKJ-UHFFFAOYSA-N 1 2 324.388 2.442 50 10 DECALO COc1ccc([NH+]2CCC(Nc3ncnc4n[nH]cc43)CC2)cc1 ZINC000069436107 402223533 /nfs/dbraw/zinc/22/35/33/402223533.db2.gz HDFZCPBXRYHKKJ-UHFFFAOYSA-N 1 2 324.388 2.442 50 10 DECALO CCn1cc(C[N@@H+]2CCOc3ccc(N(C)C)cc3C2)cn1 ZINC000575541680 784252094 /nfs/dbraw/zinc/25/20/94/784252094.db2.gz WYAJPBBSTCZITE-UHFFFAOYSA-N 1 2 300.406 2.364 50 10 DECALO CCn1cc(C[N@H+]2CCOc3ccc(N(C)C)cc3C2)cn1 ZINC000575541680 784252102 /nfs/dbraw/zinc/25/21/02/784252102.db2.gz WYAJPBBSTCZITE-UHFFFAOYSA-N 1 2 300.406 2.364 50 10 DECALO CC(C)C(=O)N[C@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2O)C1 ZINC000069703764 402239679 /nfs/dbraw/zinc/23/96/79/402239679.db2.gz XSUVCMOFBZRWGE-ZDUSSCGKSA-N 1 2 321.377 2.037 50 10 DECALO CC(C)C(=O)N[C@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2O)C1 ZINC000069703764 402239681 /nfs/dbraw/zinc/23/96/81/402239681.db2.gz XSUVCMOFBZRWGE-ZDUSSCGKSA-N 1 2 321.377 2.037 50 10 DECALO COc1ccc(N2CC[N@H+](Cc3nonc3C)[C@H](C)C2)cc1 ZINC000670463615 540937355 /nfs/dbraw/zinc/93/73/55/540937355.db2.gz KCJPWVCUTHDYCS-GFCCVEGCSA-N 1 2 302.378 2.097 50 10 DECALO COc1ccc(N2CC[N@@H+](Cc3nonc3C)[C@H](C)C2)cc1 ZINC000670463615 540937357 /nfs/dbraw/zinc/93/73/57/540937357.db2.gz KCJPWVCUTHDYCS-GFCCVEGCSA-N 1 2 302.378 2.097 50 10 DECALO C[C@H](Cn1cc[nH+]c1)NC(=O)/C=C\c1ccc2c(c1)CCCN2C ZINC000096400953 402078016 /nfs/dbraw/zinc/07/80/16/402078016.db2.gz UJUUDEHZNCTEEP-DDJMYBDESA-N 1 2 324.428 2.484 50 10 DECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000019842449 182155894 /nfs/dbraw/zinc/15/58/94/182155894.db2.gz BQHKIMCTDZTGPR-OWBHPGMISA-N 1 2 301.415 2.294 50 10 DECALO Cc1c(O)c(C[NH2+]CCCO)cc2c3ccccc3c(=O)oc12 ZINC000013653500 401802207 /nfs/dbraw/zinc/80/22/07/401802207.db2.gz UZWTXLMBAWGUNX-UHFFFAOYSA-N 1 2 313.353 2.432 50 10 DECALO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000012444965 301068480 /nfs/dbraw/zinc/06/84/80/301068480.db2.gz WBYAFENTWYUJID-TXEJJXNPSA-N 1 2 303.358 2.416 50 10 biogenic DECALO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000012444965 301068483 /nfs/dbraw/zinc/06/84/83/301068483.db2.gz WBYAFENTWYUJID-TXEJJXNPSA-N 1 2 303.358 2.416 50 10 biogenic DECALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000019566621 301068724 /nfs/dbraw/zinc/06/87/24/301068724.db2.gz WBYAFENTWYUJID-RYUDHWBXSA-N 1 2 303.358 2.416 50 10 biogenic DECALO CCCn1nnnc1C[N@H+](Cc1ccc(N(C)C)cc1)C1CC1 ZINC000071811041 402280707 /nfs/dbraw/zinc/28/07/07/402280707.db2.gz OVGPFFSZADCFPM-UHFFFAOYSA-N 1 2 314.437 2.314 50 10 DECALO CCCn1nnnc1C[N@@H+](Cc1ccc(N(C)C)cc1)C1CC1 ZINC000071811041 402280710 /nfs/dbraw/zinc/28/07/10/402280710.db2.gz OVGPFFSZADCFPM-UHFFFAOYSA-N 1 2 314.437 2.314 50 10 DECALO CCCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000020603747 182237233 /nfs/dbraw/zinc/23/72/33/182237233.db2.gz TVOXIHMBBOWEKY-KRWDZBQOSA-N 1 2 319.449 2.042 50 10 DECALO Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCOCC1)CCC3 ZINC000028120530 292026852 /nfs/dbraw/zinc/02/68/52/292026852.db2.gz VIGUYXQJHGSFMZ-UHFFFAOYSA-N 1 2 315.369 2.128 50 10 DECALO COc1ccc([C@@]23[NH2+]CCCN2C(=O)c2ccccc23)c(O)c1 ZINC000071782947 295233074 /nfs/dbraw/zinc/23/30/74/295233074.db2.gz YPBOBFSCDHHQFC-SFHVURJKSA-N 1 2 310.353 2.051 50 10 DECALO C[NH+](C)[C@@H](C(=O)NCc1ccc(O)cc1O)c1ccccc1F ZINC000095372688 193436016 /nfs/dbraw/zinc/43/60/16/193436016.db2.gz SWYUMVDTFNLJCA-MRXNPFEDSA-N 1 2 318.348 2.156 50 10 DECALO CCC12CN3CC(CC)(C[NH+](C1)C3c1ccccc1O)C2O ZINC000019320209 182115016 /nfs/dbraw/zinc/11/50/16/182115016.db2.gz KVUSYDDIDNYQLV-UHFFFAOYSA-N 1 2 302.418 2.189 50 10 biogenic DECALO Cc1nnc([C@H](C)[N@H+](C)Cc2ccc(N3CCOCC3)cc2)o1 ZINC000095978522 402040837 /nfs/dbraw/zinc/04/08/37/402040837.db2.gz SNCFWEFGVGMOEE-ZDUSSCGKSA-N 1 2 316.405 2.408 50 10 DECALO Cc1nnc([C@H](C)[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)o1 ZINC000095978522 402040841 /nfs/dbraw/zinc/04/08/41/402040841.db2.gz SNCFWEFGVGMOEE-ZDUSSCGKSA-N 1 2 316.405 2.408 50 10 DECALO