smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)c2nc(C)cc(C(=O)N3CCN[C@@H](C(=O)[O-])C3)c12 ZINC000071753465 191023137 /nfs/dbraw/zinc/02/31/37/191023137.db2.gz XBAAKIGKSDUWSE-LLVKDONJSA-N -1 1 317.349 0.084 50 0 DCAAMM Cc1nnnn1CCCN1CCn2nc(CCC(=O)[O-])cc2C1 ZINC000072477116 191179690 /nfs/dbraw/zinc/17/96/90/191179690.db2.gz HLVYZAYYFVZUTB-UHFFFAOYSA-N -1 1 319.369 0.101 50 0 DCAAMM O=C([O-])Cn1nccc1[C@H]1CCCN(CC(=O)N2CCCC2)C1 ZINC000426667376 304091521 /nfs/dbraw/zinc/09/15/21/304091521.db2.gz KZXMQXBFAWDCTD-ZDUSSCGKSA-N -1 1 320.393 0.770 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)NCCc2cccnc2)o1 ZINC000040514067 183088911 /nfs/dbraw/zinc/08/89/11/183088911.db2.gz UQDRJYVVILMENA-UHFFFAOYSA-N -1 1 309.347 0.555 50 0 DCAAMM O=C(NCCn1cccn1)c1ccc(S(=O)(=O)[N-]C2CC2)o1 ZINC000040556399 183102590 /nfs/dbraw/zinc/10/25/90/183102590.db2.gz SKYXZEPHUCTYEY-UHFFFAOYSA-N -1 1 324.362 0.347 50 0 DCAAMM CCOC(=O)CC[C@H](NC(=O)c1cncc([O-])c1)C(=O)OCC ZINC000002267945 395681378 /nfs/dbraw/zinc/68/13/78/395681378.db2.gz CSNTWDPAZCYDKX-LBPRGKRZSA-N -1 1 324.333 0.792 50 0 biogenic DCAAMM CCOC(=O)c1cc([C@]([O-])(C(=O)OC)C(F)(F)F)c(N)o1 ZINC000003198850 395682244 /nfs/dbraw/zinc/68/22/44/395682244.db2.gz YGQRKPRANRIUFL-JTQLQIEISA-N -1 1 311.212 0.961 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)o1 ZINC000032633728 395711983 /nfs/dbraw/zinc/71/19/83/395711983.db2.gz AMPWKOXYPRUENI-DTORHVGOSA-N -1 1 302.352 0.437 50 0 DCAAMM CC(=O)Nc1nc(C(=O)N2CCC[C@@H](c3nn[n-]n3)C2)cs1 ZINC000533572897 396607035 /nfs/dbraw/zinc/60/70/35/396607035.db2.gz YMEFQIYXLYFQIH-MRVPVSSYSA-N -1 1 321.366 0.634 50 0 DCAAMM O=C(c1cnn2c1CCC2)N1CCC(c2n[n-]c(=O)o2)CC1 ZINC000574195964 397244701 /nfs/dbraw/zinc/24/47/01/397244701.db2.gz LDHGBKFBMPQTET-UHFFFAOYSA-N -1 1 303.322 0.938 50 0 DCAAMM CC(=O)N[C@@H](CC(C)C)C(=O)N=c1ccnc2n(C)[n-]cc1-2 ZINC000606442499 397681073 /nfs/dbraw/zinc/68/10/73/397681073.db2.gz ZSBVALVOPVOTKH-ZDUSSCGKSA-N -1 1 303.366 0.831 50 0 DCAAMM CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000006173300 415134576 /nfs/dbraw/zinc/13/45/76/415134576.db2.gz PAUGBWZIUMBHRR-UHFFFAOYSA-N -1 1 324.366 0.483 50 0 DCAAMM CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000006173300 415134578 /nfs/dbraw/zinc/13/45/78/415134578.db2.gz PAUGBWZIUMBHRR-UHFFFAOYSA-N -1 1 324.366 0.483 50 0 DCAAMM CCOCC(=O)Nc1cc(C)nn1-c1nc(CC)cc(=O)[n-]1 ZINC000007419417 415140285 /nfs/dbraw/zinc/14/02/85/415140285.db2.gz FWRSCCCHRKHYAS-UHFFFAOYSA-N -1 1 305.338 0.801 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)o1 ZINC000027907432 415173216 /nfs/dbraw/zinc/17/32/16/415173216.db2.gz IPUYFUNCGLMOER-BDAKNGLRSA-N -1 1 302.352 0.485 50 0 DCAAMM C[N-]S(=O)(=O)c1cc(-c2nc(-c3cnn(C)c3)no2)co1 ZINC000095439313 415558326 /nfs/dbraw/zinc/55/83/26/415558326.db2.gz HZQQEZIHDXBAQD-UHFFFAOYSA-N -1 1 309.307 0.638 50 0 DCAAMM O=C([O-])c1nc[n-]c1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000215134769 416326938 /nfs/dbraw/zinc/32/69/38/416326938.db2.gz VNBBHGISDCHACO-UHFFFAOYSA-N -1 1 301.306 0.465 50 0 DCAAMM Cc1nonc1OCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000216411532 416327357 /nfs/dbraw/zinc/32/73/57/416327357.db2.gz TUWMDLFQYDOXKL-UHFFFAOYSA-N -1 1 315.289 0.423 50 0 DCAAMM CC(C)Cc1cc(C(=O)N2CCc3[n-][nH]c(=O)c3CC2)[nH]n1 ZINC000244659702 416330927 /nfs/dbraw/zinc/33/09/27/416330927.db2.gz HHKNDEPUWACLNQ-UHFFFAOYSA-N -1 1 303.366 0.866 50 0 DCAAMM CC(C)(NC(=O)CNC(=O)c1ccc(F)cc1)c1nn[n-]n1 ZINC000359875660 416364010 /nfs/dbraw/zinc/36/40/10/416364010.db2.gz ITLYWHJDHULSOD-UHFFFAOYSA-N -1 1 306.301 0.120 50 0 DCAAMM COc1ncccc1NC(=O)C[C@H](CN1CCOCC1)C(=O)[O-] ZINC000072403600 295466997 /nfs/dbraw/zinc/46/69/97/295466997.db2.gz FVZDFSMNXIDTIA-LLVKDONJSA-N -1 1 323.349 0.452 50 0 DCAAMM CCc1cc([N-]S(=O)(=O)c2cc(C(=O)OC)n(C)c2)n[nH]1 ZINC000083820332 545698568 /nfs/dbraw/zinc/69/85/68/545698568.db2.gz PKQBDEDHNZCCNP-UHFFFAOYSA-N -1 1 312.351 0.898 50 0 DCAAMM CC1CCN(CC(=O)N2C[C@@H]3COCC[C@]3(C(=O)[O-])C2)CC1 ZINC001772711940 1157847487 /nfs/dbraw/zinc/84/74/87/1157847487.db2.gz ICDRAMMRLHFJJY-CJNGLKHVSA-N -1 1 310.394 0.668 50 0 DCAAMM CCOC(=O)c1cc(NC(=O)c2c(C(=O)[O-])cnn2C)n[nH]1 ZINC000020616519 182239037 /nfs/dbraw/zinc/23/90/37/182239037.db2.gz IADGTVZKDKEZDD-UHFFFAOYSA-N -1 1 307.266 0.270 50 0 DCAAMM O=C(c1ncccc1[O-])N1CCCO[C@@H](Cn2cccn2)C1 ZINC000215107580 296305580 /nfs/dbraw/zinc/30/55/80/296305580.db2.gz RPHJKXMGCPFOIB-GFCCVEGCSA-N -1 1 302.334 0.915 50 0 DCAAMM Cn1c(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)cc2ccccc21 ZINC000065567118 184367114 /nfs/dbraw/zinc/36/71/14/184367114.db2.gz CBZNKEFKMROOEB-UHFFFAOYSA-N -1 1 319.346 0.952 50 0 DCAAMM Cn1c(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)cc2ccccc21 ZINC000065567118 184367117 /nfs/dbraw/zinc/36/71/17/184367117.db2.gz CBZNKEFKMROOEB-UHFFFAOYSA-N -1 1 319.346 0.952 50 0 DCAAMM CCN(CC)[C@@H](CNC(=O)Cc1n[nH]c(=O)[n-]1)c1ccco1 ZINC000426562838 257246780 /nfs/dbraw/zinc/24/67/80/257246780.db2.gz GHGOSCWJOJJLDR-JTQLQIEISA-N -1 1 307.354 0.845 50 0 DCAAMM C[C@H](NC(=O)c1cc(C2CC2)on1)c1nc(CC(=O)[O-])n[nH]1 ZINC000426534392 257247963 /nfs/dbraw/zinc/24/79/63/257247963.db2.gz FSSAEYASGQEVKR-LURJTMIESA-N -1 1 305.294 0.788 50 0 DCAAMM C[C@H](NC(=O)c1cc(C2CC2)on1)c1nnc(CC(=O)[O-])[nH]1 ZINC000426534392 257247964 /nfs/dbraw/zinc/24/79/64/257247964.db2.gz FSSAEYASGQEVKR-LURJTMIESA-N -1 1 305.294 0.788 50 0 DCAAMM Cc1ccn2c(c1)nc(C(=O)NCCCc1nn[n-]n1)c2F ZINC000426494057 257248142 /nfs/dbraw/zinc/24/81/42/257248142.db2.gz MGIFWSWSPDIZQS-UHFFFAOYSA-N -1 1 303.301 0.658 50 0 DCAAMM CCOC(=O)c1cnc(N2CCN(C(=O)OCC)CC2)[n-]c1=O ZINC000018222359 395690907 /nfs/dbraw/zinc/69/09/07/395690907.db2.gz ZZHYHCREWYKNCG-UHFFFAOYSA-N -1 1 324.337 0.225 50 0 DCAAMM CC1(C)S[C@@H](CNC(=O)[C@H](N)c2ccccc2)N[C@H]1C(=O)[O-] ZINC000095698957 395740956 /nfs/dbraw/zinc/74/09/56/395740956.db2.gz PIIGZYMBHCDKIJ-TUAOUCFPSA-N -1 1 323.418 0.697 50 0 DCAAMM CC1(C)S[C@H](CNC(=O)[C@H](N)c2ccccc2)N[C@H]1C(=O)[O-] ZINC000095698958 395740985 /nfs/dbraw/zinc/74/09/85/395740985.db2.gz PIIGZYMBHCDKIJ-UTUOFQBUSA-N -1 1 323.418 0.697 50 0 DCAAMM Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)Nc1nnn[n-]1 ZINC000218528976 395843020 /nfs/dbraw/zinc/84/30/20/395843020.db2.gz PQTPLRMKKNLFFL-JTQLQIEISA-N -1 1 318.337 0.410 50 0 DCAAMM Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C(=O)Nc1nn[n-]n1 ZINC000218528976 395843024 /nfs/dbraw/zinc/84/30/24/395843024.db2.gz PQTPLRMKKNLFFL-JTQLQIEISA-N -1 1 318.337 0.410 50 0 DCAAMM Cc1c(C(=O)Nc2nn[n-]n2)nnn1-c1ccccc1Cl ZINC000071803287 396115291 /nfs/dbraw/zinc/11/52/91/396115291.db2.gz ZKXCHLKEDWSWLR-UHFFFAOYSA-N -1 1 304.701 0.995 50 0 DCAAMM CCc1c(C)nc(-n2nc(C)cc2NC(=O)COC)[n-]c1=O ZINC000007421668 415141636 /nfs/dbraw/zinc/14/16/36/415141636.db2.gz CATMSRXFYWFGQX-UHFFFAOYSA-N -1 1 305.338 0.720 50 0 DCAAMM Cc1cc(CN2CCC3(CC2)[C@H](C(=O)[O-])CC(=O)N3C)on1 ZINC000095360631 415553755 /nfs/dbraw/zinc/55/37/55/415553755.db2.gz AACGETNIYBHCDM-LBPRGKRZSA-N -1 1 307.350 0.881 50 0 DCAAMM Cc1ccn(CC(=O)N2C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C2)n1 ZINC000299762238 416064625 /nfs/dbraw/zinc/06/46/25/416064625.db2.gz SKXKLJCLCXWWTP-WDEREUQCSA-N -1 1 318.337 0.027 50 0 DCAAMM Cc1ccn(CC(=O)N2C[C@H](CC(=O)[O-])[C@H](c3cnn[nH]3)C2)n1 ZINC000299762238 416064627 /nfs/dbraw/zinc/06/46/27/416064627.db2.gz SKXKLJCLCXWWTP-WDEREUQCSA-N -1 1 318.337 0.027 50 0 DCAAMM C[N@@H+]1CC2(C[C@@H]1C(=O)[O-])CCN(c1ncnc3[n-]cnc31)CC2 ZINC000072164070 277022921 /nfs/dbraw/zinc/02/29/21/277022921.db2.gz AFAKDQHFWBXJAC-SNVBAGLBSA-N -1 1 316.365 0.728 50 0 DCAAMM C[N@H+]1CC2(C[C@@H]1C(=O)[O-])CCN(c1ncnc3[n-]cnc31)CC2 ZINC000072164070 277022922 /nfs/dbraw/zinc/02/29/22/277022922.db2.gz AFAKDQHFWBXJAC-SNVBAGLBSA-N -1 1 316.365 0.728 50 0 DCAAMM O=C([O-])[C@]12C[C@@]1(C(=O)[O-])C[N@@H+](Cc1ccccc1OCCO)C2 ZINC001704313122 1179969321 /nfs/dbraw/zinc/96/93/21/1179969321.db2.gz GAKJFBWMALJARL-IYBDPMFKSA-N -1 1 321.329 0.419 50 0 DCAAMM Cc1nnnn1CCC(=O)Nc1ccc(Oc2nnn[n-]2)cc1 ZINC000952866998 768957212 /nfs/dbraw/zinc/95/72/12/768957212.db2.gz IIOHWPAMMVQWKQ-UHFFFAOYSA-N -1 1 315.297 0.316 50 0 DCAAMM Cc1nnnn1CCC(=O)Nc1ccc(Oc2nn[n-]n2)cc1 ZINC000952866998 768957214 /nfs/dbraw/zinc/95/72/14/768957214.db2.gz IIOHWPAMMVQWKQ-UHFFFAOYSA-N -1 1 315.297 0.316 50 0 DCAAMM O=C([O-])CN1CCN(C(=O)/C=C/c2cc(CO)cs2)CC1 ZINC001506395609 1017252835 /nfs/dbraw/zinc/25/28/35/1017252835.db2.gz CGQYXDDQWRSAJH-OWOJBTEDSA-N -1 1 310.375 0.482 50 0 DCAAMM Cn1c(=O)cc(C(=O)N2CCN[C@H](C(=O)[O-])C2)c2ccccc21 ZINC000071707854 191011659 /nfs/dbraw/zinc/01/16/59/191011659.db2.gz WKIBZMFFMWFXFV-LBPRGKRZSA-N -1 1 315.329 0.037 50 0 DCAAMM O=C([O-])[C@H]1CN(C(=O)c2ccc3cccnc3c2[O-])CC[NH2+]1 ZINC000071753043 191024161 /nfs/dbraw/zinc/02/41/61/191024161.db2.gz NRSQTCPIANUKPP-LLVKDONJSA-N -1 1 301.302 0.439 50 0 DCAAMM NC(=O)C1(CNC(=O)c2nc3ccccc3c(=O)[n-]2)CCCC1 ZINC000072286282 191105510 /nfs/dbraw/zinc/10/55/10/191105510.db2.gz WQSROKKGZPQLPY-UHFFFAOYSA-N -1 1 314.345 0.699 50 0 DCAAMM O=C([O-])[C@]12CN(Cc3ncc[nH]3)C[C@H]1C(=O)N(CC1CC1)C2 ZINC000072407343 191152989 /nfs/dbraw/zinc/15/29/89/191152989.db2.gz JSFOZXCNRWHVKD-NHYWBVRUSA-N -1 1 304.350 0.165 50 0 DCAAMM COC(=O)c1ccc(-n2nnnc2SCc2nn[n-]n2)cc1 ZINC000006558966 181355412 /nfs/dbraw/zinc/35/54/12/181355412.db2.gz RDCJYAJGZMVBGI-UHFFFAOYSA-N -1 1 318.322 0.254 50 0 DCAAMM O=C(Nc1n[n-]c(C(F)(F)F)n1)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000065434090 184344002 /nfs/dbraw/zinc/34/40/02/184344002.db2.gz VUUOOSVZSOSMRK-RXMQYKEDSA-N -1 1 303.244 0.773 50 0 DCAAMM Cc1nc(N2CCN(c3ccccc3)CC2)[n-]c(=O)c1CCO ZINC000012324351 395687435 /nfs/dbraw/zinc/68/74/35/395687435.db2.gz PWMCJSHDJNNGNP-UHFFFAOYSA-N -1 1 314.389 0.940 50 0 DCAAMM Nc1nonc1-n1nnc(C(=O)[O-])c1CN1CCCCCC1 ZINC000000093977 395679822 /nfs/dbraw/zinc/67/98/22/395679822.db2.gz IWUZTHHACDFAMC-UHFFFAOYSA-N -1 1 307.314 0.307 50 0 DCAAMM NC(=O)[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1cccc(F)c1F ZINC000096428528 395753535 /nfs/dbraw/zinc/75/35/35/395753535.db2.gz QCKFYONHOTZIEV-VXNVDRBHSA-N -1 1 304.318 0.897 50 0 DCAAMM Cc1ccc(S(=O)(=O)N(C)C[C@@H](C)c2nn[n-]n2)s1 ZINC000097377631 395757736 /nfs/dbraw/zinc/75/77/36/395757736.db2.gz YWRVDMSFQPUWNS-SSDOTTSWSA-N -1 1 301.397 0.994 50 0 DCAAMM COC[C@@H]1[C@H](NC(=O)c2cnc(C3CC3)[n-]c2=O)[C@@H]2CCO[C@H]12 ZINC000223070471 395854259 /nfs/dbraw/zinc/85/42/59/395854259.db2.gz PMHRYNSFJGUUOM-SQNXGDPESA-N -1 1 319.361 0.427 50 0 DCAAMM C[C@H](CN(C)C(=O)[C@@H]1Cc2cccc(F)c2O1)c1nn[n-]n1 ZINC000124579078 395900650 /nfs/dbraw/zinc/90/06/50/395900650.db2.gz GHXBRNYUWTXQJI-KCJUWKMLSA-N -1 1 305.313 0.904 50 0 DCAAMM CCOC(=O)Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1cccnc1 ZINC000253471280 396028591 /nfs/dbraw/zinc/02/85/91/396028591.db2.gz OPXINKDBLJAJMZ-JTQLQIEISA-N -1 1 318.333 0.211 50 0 DCAAMM COc1ccccc1CCC(=O)N1CCN(C)[C@@H](C(=O)[O-])C1 ZINC000067587694 396028615 /nfs/dbraw/zinc/02/86/15/396028615.db2.gz XTIYVQDTNNZORB-CYBMUJFWSA-N -1 1 306.362 0.855 50 0 DCAAMM CCc1cc(CN2CCN(c3ncccn3)C[C@@H]2C(=O)[O-])n[nH]1 ZINC000071498306 396114293 /nfs/dbraw/zinc/11/42/93/396114293.db2.gz ROMPTYSZTLYZAC-CYBMUJFWSA-N -1 1 316.365 0.538 50 0 DCAAMM O=C(Cc1cc(=O)[n-][nH]c1=O)N1CCC2(CCOCC2)CC1 ZINC000072128091 396127436 /nfs/dbraw/zinc/12/74/36/396127436.db2.gz SVZQNPGCYFXYGH-UHFFFAOYSA-N -1 1 307.350 0.025 50 0 DCAAMM CCOc1cccc(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)c1 ZINC000069380275 396076448 /nfs/dbraw/zinc/07/64/48/396076448.db2.gz SYJYRZKCJVECGM-UHFFFAOYSA-N -1 1 310.335 0.859 50 0 DCAAMM CCOc1cccc(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)c1 ZINC000069380275 396076453 /nfs/dbraw/zinc/07/64/53/396076453.db2.gz SYJYRZKCJVECGM-UHFFFAOYSA-N -1 1 310.335 0.859 50 0 DCAAMM CS(=O)(=O)c1n[n-]c(NC(=O)[C@@H]2COc3ccccc3C2)n1 ZINC000069535816 396082172 /nfs/dbraw/zinc/08/21/72/396082172.db2.gz GPRATYNSRLWGRY-VIFPVBQESA-N -1 1 322.346 0.398 50 0 DCAAMM CS(=O)(=O)c1nnc(NC(=O)[C@@H]2COc3ccccc3C2)[n-]1 ZINC000069535816 396082174 /nfs/dbraw/zinc/08/21/74/396082174.db2.gz GPRATYNSRLWGRY-VIFPVBQESA-N -1 1 322.346 0.398 50 0 DCAAMM CCCn1ncnc1-c1cccc(C(=O)NCc2nn[n-]n2)c1 ZINC000584892338 396634129 /nfs/dbraw/zinc/63/41/29/396634129.db2.gz NNJAMNCPUZZFNP-UHFFFAOYSA-N -1 1 312.337 0.798 50 0 DCAAMM O=C(Nc1nnn[n-]1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000075137147 415438552 /nfs/dbraw/zinc/43/85/52/415438552.db2.gz WCZKCJBWIDQUPC-VIFPVBQESA-N -1 1 306.713 0.845 50 0 DCAAMM O=C(Nc1nn[n-]n1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000075137147 415438562 /nfs/dbraw/zinc/43/85/62/415438562.db2.gz WCZKCJBWIDQUPC-VIFPVBQESA-N -1 1 306.713 0.845 50 0 DCAAMM O=C([O-])c1cccc(C(=O)N2CCOC[C@@H]2c2nnc[nH]2)c1 ZINC000663124686 417993688 /nfs/dbraw/zinc/99/36/88/417993688.db2.gz FJQPQNZYPUGHSJ-LLVKDONJSA-N -1 1 302.290 0.717 50 0 DCAAMM O=C1[N-]C(=S)NC(=O)/C1=C\NNc1cccc([N+](=O)[O-])c1 ZINC000095471029 185372740 /nfs/dbraw/zinc/37/27/40/185372740.db2.gz IDYLBLUVMZNEGC-UHFFFAOYSA-N -1 1 307.291 0.766 50 0 DCAAMM O=C1[N-]C(=S)NC(=O)/C1=C/NNc1cccc([N+](=O)[O-])c1 ZINC000095471029 185372741 /nfs/dbraw/zinc/37/27/41/185372741.db2.gz IDYLBLUVMZNEGC-UHFFFAOYSA-N -1 1 307.291 0.766 50 0 DCAAMM O=C1[N-]C(=S)NC(=O)C1=CNNc1cccc([N+](=O)[O-])c1 ZINC000095471029 185372742 /nfs/dbraw/zinc/37/27/42/185372742.db2.gz IDYLBLUVMZNEGC-UHFFFAOYSA-N -1 1 307.291 0.766 50 0 DCAAMM CN(Cc1nn[n-]n1)C(=O)[C@@H]1CSCN1C(=O)C1CCCC1 ZINC000078914732 185128563 /nfs/dbraw/zinc/12/85/63/185128563.db2.gz NNSYUJZIBSOUEJ-JTQLQIEISA-N -1 1 324.410 0.250 50 0 DCAAMM O=C(c1ccc(Cl)cc1[O-])N1CC[C@@]2(CC(=O)NC2=O)C1 ZINC000082109630 192358122 /nfs/dbraw/zinc/35/81/22/192358122.db2.gz REQZYDSXMOFRGL-CQSZACIVSA-N -1 1 308.721 0.924 50 0 DCAAMM COc1cccc(CC(=O)N2CCN(CCC(=O)[O-])CC2)c1 ZINC000072281709 191102918 /nfs/dbraw/zinc/10/29/18/191102918.db2.gz NTOUGBOMTZPAQN-UHFFFAOYSA-N -1 1 306.362 0.857 50 0 DCAAMM CSc1cccc(N2C[C@@H](C(=O)Nc3nnn[n-]3)CC2=O)c1 ZINC000253408998 186309022 /nfs/dbraw/zinc/30/90/22/186309022.db2.gz LHKUKSKJSOVNOK-QMMMGPOBSA-N -1 1 318.362 0.913 50 0 DCAAMM 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303.318 0.176 50 0 DCAAMM O=C(NCCc1noc([C@@H]2CCCO2)n1)c1ncccc1[O-] ZINC000215597385 201464638 /nfs/dbraw/zinc/46/46/38/201464638.db2.gz JWWWOSLHRFQOTK-JTQLQIEISA-N -1 1 304.306 0.994 50 0 DCAAMM NC(=O)[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1cccc(F)c1F ZINC000096428526 193637515 /nfs/dbraw/zinc/63/75/15/193637515.db2.gz QCKFYONHOTZIEV-IONNQARKSA-N -1 1 304.318 0.897 50 0 DCAAMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]Cc1cccnc1 ZINC000021883889 182296387 /nfs/dbraw/zinc/29/63/87/182296387.db2.gz NHANCFYEVZAIGC-UHFFFAOYSA-N -1 1 310.335 0.460 50 0 DCAAMM Cc1c(C(=O)NN2CC(=O)[N-]C2=O)sc2nc(C)nc(C)c12 ZINC000040511925 183087199 /nfs/dbraw/zinc/08/71/99/183087199.db2.gz GAZKKEDIUGKKES-UHFFFAOYSA-N -1 1 319.346 0.813 50 0 DCAAMM COc1ccc(C(=O)N2CCN([C@@H](C)C(=O)[O-])CC2)c(OC)c1 ZINC000261759723 533305183 /nfs/dbraw/zinc/30/51/83/533305183.db2.gz PTADFUYZLSBONU-NSHDSACASA-N -1 1 322.361 0.935 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)NCCCn2cccn2)o1 ZINC000030644235 395703618 /nfs/dbraw/zinc/70/36/18/395703618.db2.gz 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/nfs/dbraw/zinc/58/24/25/415582425.db2.gz NEALVPWZCGQFHD-ZDUSSCGKSA-N -1 1 321.377 0.545 50 0 DCAAMM CN1C(=O)/C(=C2/C[C@H](c3ccccc3)NN2)C(=O)[N-]C1=S ZINC000009419071 277005654 /nfs/dbraw/zinc/00/56/54/277005654.db2.gz SUXKRMPRSONCFK-ZAGORRGESA-N -1 1 302.359 0.353 50 0 DCAAMM O=C([O-])[C@H]1CC[C@@H](C(=O)NCCc2nc3ccc(F)cc3[nH]2)O1 ZINC000189021754 526328333 /nfs/dbraw/zinc/32/83/33/526328333.db2.gz FGIKIECWXCALSU-NWDGAFQWSA-N -1 1 321.308 0.993 50 0 DCAAMM CC(C)OC(=O)[C@@H](C)NC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000083996198 545697970 /nfs/dbraw/zinc/69/79/70/545697970.db2.gz XTOJNNCTIRINSO-SECBINFHSA-N -1 1 303.318 0.993 50 0 DCAAMM O=C([O-])C1(O)CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1 ZINC000071760015 191026250 /nfs/dbraw/zinc/02/62/50/191026250.db2.gz IGGPXTRRYBWJRQ-UHFFFAOYSA-N -1 1 321.377 0.659 50 0 DCAAMM COc1ccc(C2(C(=O)N3CCN[C@@H](C(=O)[O-])C3)CC2)cc1 ZINC000071747475 191021526 /nfs/dbraw/zinc/02/15/26/191021526.db2.gz VSSCCKXZWYNOKK-CYBMUJFWSA-N -1 1 304.346 0.612 50 0 DCAAMM O=C([O-])[C@@H]1CN(C(=O)c2conc2-c2ccccc2)CCN1 ZINC000071751881 191023190 /nfs/dbraw/zinc/02/31/90/191023190.db2.gz MGTAYTRRHVJOFJ-LBPRGKRZSA-N -1 1 301.302 0.840 50 0 DCAAMM CCN1CCN(CC(=O)N2CCC[C@](CC)(C(=O)[O-])C2)CC1 ZINC000091934638 193129060 /nfs/dbraw/zinc/12/90/60/193129060.db2.gz QPNXSFSCGZJDJR-INIZCTEOSA-N -1 1 311.426 0.727 50 0 DCAAMM Cc1cc(CN2CCC3(CC2)[C@@H](C(=O)[O-])CC(=O)N3C)on1 ZINC000095360632 193431022 /nfs/dbraw/zinc/43/10/22/193431022.db2.gz AACGETNIYBHCDM-GFCCVEGCSA-N -1 1 307.350 0.881 50 0 DCAAMM COc1cc([C@@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)ccc1O ZINC000009013886 181596654 /nfs/dbraw/zinc/59/66/54/181596654.db2.gz QUTYQXICRZCIDB-ZETCQYMHSA-N -1 1 302.290 0.540 50 0 DCAAMM COCCn1c(=O)[nH]c([O-])c([C@@H]2OC(=O)c3ccccc32)c1=O ZINC000017043212 182071012 /nfs/dbraw/zinc/07/10/12/182071012.db2.gz PAQRWPBNUWPHKT-LLVKDONJSA-N -1 1 318.285 0.148 50 0 DCAAMM c1cc(-n2nnnc2SCc2nn[n-]n2)cc2c1OCO2 ZINC000019795262 182150612 /nfs/dbraw/zinc/15/06/12/182150612.db2.gz RIPXRNUMACXNDH-UHFFFAOYSA-N -1 1 304.295 0.196 50 0 DCAAMM Cc1nccnc1CN1CCC2(CC1)NC(=O)C[C@@H]2C(=O)[O-] ZINC000091440376 395724762 /nfs/dbraw/zinc/72/47/62/395724762.db2.gz QPCZSLURAUOHPH-LLVKDONJSA-N -1 1 304.350 0.340 50 0 DCAAMM Cc1ccc(S(=O)(=O)N(C)C[C@H](C)c2nn[n-]n2)s1 ZINC000097377632 395757701 /nfs/dbraw/zinc/75/77/01/395757701.db2.gz YWRVDMSFQPUWNS-ZETCQYMHSA-N -1 1 301.397 0.994 50 0 DCAAMM O=C([O-])[C@H]1CN(C(=O)c2cc(=O)[n-]o2)CC[N@@H+](CC2CC2)C1 ZINC000097522002 395758661 /nfs/dbraw/zinc/75/86/61/395758661.db2.gz YFQIHCUGTVQYSI-SNVBAGLBSA-N -1 1 309.322 0.249 50 0 DCAAMM COCc1nc([C@H]2C[C@@H](NC(=O)c3nccn3C)C2)cc(=O)[n-]1 ZINC000219706743 395846097 /nfs/dbraw/zinc/84/60/97/395846097.db2.gz UPBOCUBHARVJAS-MGCOHNPYSA-N -1 1 317.349 0.326 50 0 DCAAMM CCO[C@H]1CN(C(=O)c2nc3ccccc3c(=O)[n-]2)C[C@@H]1O ZINC000220385625 395848669 /nfs/dbraw/zinc/84/86/69/395848669.db2.gz RPUFKCKXCXSUSJ-RYUDHWBXSA-N -1 1 303.318 0.145 50 0 DCAAMM CN1CCN(C(=O)c2ccccc2-c2ncc[nH]2)C[C@H]1C(=O)[O-] ZINC000067726656 396032009 /nfs/dbraw/zinc/03/20/09/396032009.db2.gz QZDFUEOEUBRTCR-ZDUSSCGKSA-N -1 1 314.345 0.918 50 0 DCAAMM NC(=O)[C@@H](c1ccccc1)S(=O)(=O)c1nc(C2CC2)n[n-]1 ZINC000585136607 396641462 /nfs/dbraw/zinc/64/14/62/396641462.db2.gz MUTBHXBCCHCNIL-SNVBAGLBSA-N -1 1 306.347 0.682 50 0 DCAAMM NC(=O)[C@@H](c1ccccc1)S(=O)(=O)c1n[n-]c(C2CC2)n1 ZINC000585136607 396641463 /nfs/dbraw/zinc/64/14/63/396641463.db2.gz MUTBHXBCCHCNIL-SNVBAGLBSA-N -1 1 306.347 0.682 50 0 DCAAMM CN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCOC[C@@H]32)C1=O ZINC000009090004 415145601 /nfs/dbraw/zinc/14/56/01/415145601.db2.gz TZVQGAFUWZDPPL-MLGOLLRUSA-N -1 1 315.329 0.143 50 0 DCAAMM Cc1cccnc1C(=O)N1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1 ZINC000299802306 416071228 /nfs/dbraw/zinc/07/12/28/416071228.db2.gz YSHHRXPGPXUFID-WDEREUQCSA-N -1 1 315.333 0.839 50 0 DCAAMM Cc1cccnc1C(=O)N1C[C@H](CC(=O)[O-])[C@H](c2cnn[nH]2)C1 ZINC000299802306 416071232 /nfs/dbraw/zinc/07/12/32/416071232.db2.gz YSHHRXPGPXUFID-WDEREUQCSA-N -1 1 315.333 0.839 50 0 DCAAMM Cc1nnc(N2CCN(C(=O)c3ccc([O-])c(F)c3)CC2)n1C ZINC000630030194 417801086 /nfs/dbraw/zinc/80/10/86/417801086.db2.gz LMAPHECAROHGHK-UHFFFAOYSA-N -1 1 319.340 0.931 50 0 DCAAMM COc1ccc(-c2n[nH]c(CNC(=O)[C@H]3C[C@@H]3C(=O)[O-])n2)cc1 ZINC000299741659 229377176 /nfs/dbraw/zinc/37/71/76/229377176.db2.gz ABWCGHBETTVDHV-QWRGUYRKSA-N -1 1 316.317 0.817 50 0 DCAAMM COc1ccc(-c2nc(CNC(=O)[C@H]3C[C@@H]3C(=O)[O-])n[nH]2)cc1 ZINC000299741659 229377178 /nfs/dbraw/zinc/37/71/78/229377178.db2.gz ABWCGHBETTVDHV-QWRGUYRKSA-N -1 1 316.317 0.817 50 0 DCAAMM CN1C(=O)/C(=C2/C[C@@H](c3ccccc3)NN2)C(=O)[N-]C1=S ZINC000009419072 277005638 /nfs/dbraw/zinc/00/56/38/277005638.db2.gz SUXKRMPRSONCFK-BLUPIXKYSA-N -1 1 302.359 0.353 50 0 DCAAMM C[N@@H+]1CC2(C[C@H]1C(=O)[O-])CCN(c1ncnc3[n-]cnc31)CC2 ZINC000072164071 191063389 /nfs/dbraw/zinc/06/33/89/191063389.db2.gz AFAKDQHFWBXJAC-JTQLQIEISA-N -1 1 316.365 0.728 50 0 DCAAMM C[N@H+]1CC2(C[C@H]1C(=O)[O-])CCN(c1ncnc3[n-]cnc31)CC2 ZINC000072164071 191063392 /nfs/dbraw/zinc/06/33/92/191063392.db2.gz AFAKDQHFWBXJAC-JTQLQIEISA-N -1 1 316.365 0.728 50 0 DCAAMM C[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1 ZINC000004337615 181099174 /nfs/dbraw/zinc/09/91/74/181099174.db2.gz ZCIRFVWGGMMUKC-SNVBAGLBSA-N -1 1 323.374 0.124 50 0 DCAAMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]Cc1ccccn1 ZINC000016842609 182061627 /nfs/dbraw/zinc/06/16/27/182061627.db2.gz XEBMNYGKHWVXFV-UHFFFAOYSA-N -1 1 310.335 0.460 50 0 DCAAMM CCO[N-]C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000022874226 182338316 /nfs/dbraw/zinc/33/83/16/182338316.db2.gz TWQRFPLTYTZIOB-JTQLQIEISA-N -1 1 306.318 0.878 50 0 DCAAMM CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1ncn[n-]1 ZINC000023142348 182351304 /nfs/dbraw/zinc/35/13/04/182351304.db2.gz APEQDOVEGBLLMX-NSHDSACASA-N -1 1 305.313 0.759 50 0 DCAAMM CC(=O)N1CCC([N-]S(=O)(=O)c2ncn(C)c2Cl)CC1 ZINC000037984295 182953540 /nfs/dbraw/zinc/95/35/40/182953540.db2.gz LXOBFZBTIONQGM-UHFFFAOYSA-N -1 1 320.802 0.363 50 0 DCAAMM CCN(CC)[C@H](CNC(=O)Cc1n[nH]c(=O)[n-]1)c1ccco1 ZINC000426562839 257247044 /nfs/dbraw/zinc/24/70/44/257247044.db2.gz GHGOSCWJOJJLDR-SNVBAGLBSA-N -1 1 307.354 0.845 50 0 DCAAMM CN(C)c1ccc(C(=O)N2Cc3[nH]cnc3C[C@H]2C(=O)[O-])cn1 ZINC000096132203 395745767 /nfs/dbraw/zinc/74/57/67/395745767.db2.gz DXHQQUKYYBPFIA-LBPRGKRZSA-N -1 1 315.333 0.522 50 0 DCAAMM C[N@H+]1CCN(C(=O)CCc2[nH]nc3c2CCCC3)C[C@H]1C(=O)[O-] ZINC000067871738 396036928 /nfs/dbraw/zinc/03/69/28/396036928.db2.gz LTBKSKYMSWGZHK-AWEZNQCLSA-N -1 1 320.393 0.448 50 0 DCAAMM Cc1ccc(-n2[n-]c(C(=O)N3CCN[C@@H](C)C3)cc2=O)cc1 ZINC000237531080 525890844 /nfs/dbraw/zinc/89/08/44/525890844.db2.gz BWHRSFVXYYIMCH-LBPRGKRZSA-N -1 1 300.362 0.908 50 0 DCAAMM CN(Cc1nn[n-]n1)C(=O)[C@H]1CSCN1C(=O)C1CCCC1 ZINC000078914737 185128295 /nfs/dbraw/zinc/12/82/95/185128295.db2.gz NNSYUJZIBSOUEJ-SNVBAGLBSA-N -1 1 324.410 0.250 50 0 DCAAMM Cc1nc2cc(F)ccc2cc1C(=O)NN1CC(=O)[N-]C1=O ZINC000097042216 185401935 /nfs/dbraw/zinc/40/19/35/185401935.db2.gz BIMAQAHUIPLJSM-UHFFFAOYSA-N -1 1 302.265 0.879 50 0 DCAAMM O=c1[nH]cc(S(=O)(=O)[N-]c2ccccc2Cl)c(=O)[nH]1 ZINC000005187536 181215296 /nfs/dbraw/zinc/21/52/96/181215296.db2.gz BFZXBQHZWMHXCD-UHFFFAOYSA-N -1 1 301.711 0.517 50 0 DCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)NS(=O)(=O)c1cccs1 ZINC000021540556 182280023 /nfs/dbraw/zinc/28/00/23/182280023.db2.gz PPNNXOUWDNEFPS-QMMMGPOBSA-N -1 1 301.349 0.445 50 0 DCAAMM Cc1nn[nH]c1C(=O)N1CCC[C@@H](c2ccn(CC(=O)[O-])n2)C1 ZINC000426415714 257251299 /nfs/dbraw/zinc/25/12/99/257251299.db2.gz ZXBFLYAKUFYJQQ-SNVBAGLBSA-N -1 1 318.337 0.414 50 0 DCAAMM COc1ccc([C@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)cc1OC ZINC000009011844 395685075 /nfs/dbraw/zinc/68/50/75/395685075.db2.gz DKYOIAYZZLMQRA-MRVPVSSYSA-N -1 1 316.317 0.843 50 0 DCAAMM CCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCC(=O)[O-] ZINC000000090317 395679803 /nfs/dbraw/zinc/67/98/03/395679803.db2.gz LTPQYNPBPFPXKI-WEVVVXLNSA-N -1 1 306.274 0.729 50 0 DCAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(C)CC2)n1 ZINC000032521366 395711588 /nfs/dbraw/zinc/71/15/88/395711588.db2.gz BLTUQILIRKQYQU-UHFFFAOYSA-N -1 1 310.423 0.589 50 0 DCAAMM O=C(NCCN1CCCOC1=O)c1nc2ccccc2c(=O)[n-]1 ZINC000219275359 395844848 /nfs/dbraw/zinc/84/48/48/395844848.db2.gz PHQDXBNVCAJOJL-UHFFFAOYSA-N -1 1 316.317 0.495 50 0 DCAAMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCOC[C@H]32)C1=O ZINC000230010040 395877232 /nfs/dbraw/zinc/87/72/32/395877232.db2.gz TZVQGAFUWZDPPL-LRDDRELGSA-N -1 1 315.329 0.347 50 0 DCAAMM O=C(Cc1ccc(C(F)(F)F)cc1)NN1CC(=O)[N-]C1=O ZINC000067508882 415381409 /nfs/dbraw/zinc/38/14/09/415381409.db2.gz OILVOZHIZJTRPF-UHFFFAOYSA-N -1 1 301.224 0.831 50 0 DCAAMM COCCc1noc([C@@H](C)NC(=O)Cc2c(C)[n-][nH]c2=O)n1 ZINC000299783597 416067062 /nfs/dbraw/zinc/06/70/62/416067062.db2.gz WXGIRUDVMUVSFC-MRVPVSSYSA-N -1 1 309.326 0.003 50 0 DCAAMM CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cnc2c(F)cccc2c1[O-] ZINC000534588307 334292939 /nfs/dbraw/zinc/29/29/39/334292939.db2.gz VVXQLONFEZZAJF-STQMWFEESA-N -1 1 319.336 0.726 50 0 DCAAMM Cc1n[nH]c(CCC(=O)NCCc2nc(C(=O)[O-])cs2)n1 ZINC000534631043 334307433 /nfs/dbraw/zinc/30/74/33/334307433.db2.gz LYMNBGVLJUYCEI-UHFFFAOYSA-N -1 1 309.351 0.559 50 0 DCAAMM C[C@@H]1Cc2cc(S(=O)(=O)[N-]c3nnc4[nH]cnn34)ccc2O1 ZINC000585129715 766291056 /nfs/dbraw/zinc/29/10/56/766291056.db2.gz SOZBFUQWZZKUSG-SSDOTTSWSA-N -1 1 320.334 0.577 50 0 DCAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2CN1CC(=O)NCc1cccs1 ZINC000095497795 185374403 /nfs/dbraw/zinc/37/44/03/185374403.db2.gz VIBDCSJVJRFXDN-LBPRGKRZSA-N -1 1 320.374 0.599 50 0 DCAAMM COC(=O)[C@H](CO)[N-]S(=O)(=O)/C=C/c1ccccc1Cl ZINC000095461844 185371078 /nfs/dbraw/zinc/37/10/78/185371078.db2.gz PSAQRVGUABWCMC-MLRMMBSGSA-N -1 1 319.766 0.764 50 0 DCAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1 ZINC000000423283 180784601 /nfs/dbraw/zinc/78/46/01/180784601.db2.gz CKFIRKHHZBVQFC-UHFFFAOYSA-N -1 1 323.330 0.375 50 0 DCAAMM COc1cccc(CC(=O)N2CCN([C@@H](C)C(=O)[O-])CC2)c1 ZINC000237372196 202247163 /nfs/dbraw/zinc/24/71/63/202247163.db2.gz RSMHSBCMTBMIFT-LBPRGKRZSA-N -1 1 306.362 0.855 50 0 DCAAMM C[C@H](NC(=O)c1cc(C2CC2)n[nH]1)c1nc(CC(=O)[O-])n[nH]1 ZINC000426589884 257245885 /nfs/dbraw/zinc/24/58/85/257245885.db2.gz AQUGDJFAVCQSLO-LURJTMIESA-N -1 1 304.310 0.523 50 0 DCAAMM C[C@H](NC(=O)c1cc(C2CC2)n[nH]1)c1nnc(CC(=O)[O-])[nH]1 ZINC000426589884 257245886 /nfs/dbraw/zinc/24/58/86/257245886.db2.gz AQUGDJFAVCQSLO-LURJTMIESA-N -1 1 304.310 0.523 50 0 DCAAMM C[C@H](C(=O)NCCCc1nn[n-]n1)n1c2ccccc2oc1=O ZINC000426478922 257249567 /nfs/dbraw/zinc/24/95/67/257249567.db2.gz LUHZQGRQUSSIKA-SECBINFHSA-N -1 1 316.321 0.418 50 0 DCAAMM COc1ccc(CC(=O)N2CCN(CCC(=O)[O-])CC2)cc1 ZINC000071851812 184868742 /nfs/dbraw/zinc/86/87/42/184868742.db2.gz KCDNUUIQBBPXAN-UHFFFAOYSA-N -1 1 306.362 0.857 50 0 DCAAMM COc1ccc(C(=O)N2CCN([C@H](C)C(=O)[O-])CC2)c(OC)c1 ZINC000261759719 533305473 /nfs/dbraw/zinc/30/54/73/533305473.db2.gz PTADFUYZLSBONU-LLVKDONJSA-N -1 1 322.361 0.935 50 0 DCAAMM Cc1csc2nc([O-])c(C(=O)NC[C@H]3CCCO3)c(=O)n12 ZINC000010166701 395685958 /nfs/dbraw/zinc/68/59/58/395685958.db2.gz AOEQRVNQVFBSRA-MRVPVSSYSA-N -1 1 309.347 0.679 50 0 DCAAMM CN1CCOc2cc(C(=O)N3CCN(C)[C@H](C(=O)[O-])C3)ccc21 ZINC000067757264 396033259 /nfs/dbraw/zinc/03/32/59/396033259.db2.gz RCCHYIGTYCLJOG-ZDUSSCGKSA-N -1 1 319.361 0.356 50 0 DCAAMM Cn1[n-]c(Cn2cc(C(F)(F)F)cc(Cl)c2=O)nc1=O ZINC000329864649 159124181 /nfs/dbraw/zinc/12/41/81/159124181.db2.gz ZUXUJIAAOLKKLS-UHFFFAOYSA-N -1 1 308.647 0.991 50 0 DCAAMM COC(=O)c1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2)n[n-]1 ZINC000048249715 415288026 /nfs/dbraw/zinc/28/80/26/415288026.db2.gz TXOSWQBHIRWFLA-UHFFFAOYSA-N -1 1 324.318 0.247 50 0 DCAAMM COC(=O)c1n[n-]c(NC(=O)c2ccc(S(C)(=O)=O)cc2)n1 ZINC000048249715 415288032 /nfs/dbraw/zinc/28/80/32/415288032.db2.gz TXOSWQBHIRWFLA-UHFFFAOYSA-N -1 1 324.318 0.247 50 0 DCAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=NN2)cc1 ZINC000101763545 415595334 /nfs/dbraw/zinc/59/53/34/415595334.db2.gz AXSZUZUXERAKKY-JTQLQIEISA-N -1 1 316.317 0.227 50 0 DCAAMM Cc1ncn(C)c1C(=O)N1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1 ZINC000299787990 416069898 /nfs/dbraw/zinc/06/98/98/416069898.db2.gz ZPPXKCNUHQZJLF-VHSXEESVSA-N -1 1 318.337 0.177 50 0 DCAAMM Cc1ncn(C)c1C(=O)N1C[C@H](CC(=O)[O-])[C@H](c2cnn[nH]2)C1 ZINC000299787990 416069901 /nfs/dbraw/zinc/06/99/01/416069901.db2.gz ZPPXKCNUHQZJLF-VHSXEESVSA-N -1 1 318.337 0.177 50 0 DCAAMM O=C([O-])c1n[nH]cc1C[N@H+]1CCCO[C@H](CN2CCOCC2)C1 ZINC000215341575 416327034 /nfs/dbraw/zinc/32/70/34/416327034.db2.gz LORNRGTXHLKTJH-CYBMUJFWSA-N -1 1 324.381 0.031 50 0 DCAAMM O=C([O-])c1n[nH]cc1CN1CCCO[C@H](CN2CCOCC2)C1 ZINC000215341575 416327035 /nfs/dbraw/zinc/32/70/35/416327035.db2.gz LORNRGTXHLKTJH-CYBMUJFWSA-N -1 1 324.381 0.031 50 0 DCAAMM COc1ccc(-c2n[nH]c(CNC(=O)[C@@H]3C[C@@H]3C(=O)[O-])n2)cc1 ZINC000299741658 229377156 /nfs/dbraw/zinc/37/71/56/229377156.db2.gz ABWCGHBETTVDHV-MNOVXSKESA-N -1 1 316.317 0.817 50 0 DCAAMM COc1ccc(-c2nc(CNC(=O)[C@@H]3C[C@@H]3C(=O)[O-])n[nH]2)cc1 ZINC000299741658 229377160 /nfs/dbraw/zinc/37/71/60/229377160.db2.gz ABWCGHBETTVDHV-MNOVXSKESA-N -1 1 316.317 0.817 50 0 DCAAMM COC[C@@H](O)CNC(=O)Nc1ccc(-n2ccc(=O)[n-]2)cc1 ZINC000888099749 661177294 /nfs/dbraw/zinc/17/72/94/661177294.db2.gz VZAMNXUMGOCNTD-LBPRGKRZSA-N -1 1 306.322 0.707 50 0 DCAAMM O=C([O-])C1(n2cccn2)CCN(c2ncnc3[nH]cnc32)CC1 ZINC000072420217 191156581 /nfs/dbraw/zinc/15/65/81/191156581.db2.gz CLPJKYYQNDUGPI-UHFFFAOYSA-N -1 1 313.321 0.630 50 0 DCAAMM CCN1CCN(CC(=O)N2CCC[C@@](CC)(C(=O)[O-])C2)CC1 ZINC000091934645 193129356 /nfs/dbraw/zinc/12/93/56/193129356.db2.gz QPNXSFSCGZJDJR-MRXNPFEDSA-N -1 1 311.426 0.727 50 0 DCAAMM O=C(Cc1ccc(-n2cnnn2)cc1)[N-]O[C@H]1CCCCO1 ZINC000058390645 184111030 /nfs/dbraw/zinc/11/10/30/184111030.db2.gz RWEWJZAZZUDWQN-AWEZNQCLSA-N -1 1 303.322 0.779 50 0 DCAAMM O=C(NCc1n[nH]c(=O)[n-]1)[C@@H]1CCCCN1Cc1ccccc1 ZINC000119890565 195056986 /nfs/dbraw/zinc/05/69/86/195056986.db2.gz QUFFEWBLDLLWIN-ZDUSSCGKSA-N -1 1 315.377 0.769 50 0 DCAAMM CN1C(=O)C[C@@H](C(=O)NCCCc2nn[n-]n2)c2ccccc21 ZINC000426690220 257244301 /nfs/dbraw/zinc/24/43/01/257244301.db2.gz CVPOLSHSUGXKPL-LLVKDONJSA-N -1 1 314.349 0.399 50 0 DCAAMM CCOCCCNC(=O)c1c([O-])nc2scc(C)n2c1=O ZINC000010166689 395685991 /nfs/dbraw/zinc/68/59/91/395685991.db2.gz CDQQSZAOBUDQKX-UHFFFAOYSA-N -1 1 311.363 0.926 50 0 DCAAMM Cc1c(CC(=O)NC[C@@H](C)O)c(=O)oc2cc(O)cc([O-])c12 ZINC000012892874 395688144 /nfs/dbraw/zinc/68/81/44/395688144.db2.gz BTBXRLAVEUKQLD-SSDOTTSWSA-N -1 1 307.302 0.552 50 0 biogenic DCAAMM Cc1c(CC(=O)N2CCOCC2)c(=O)oc2cc(O)cc([O-])c12 ZINC000013627814 395688662 /nfs/dbraw/zinc/68/86/62/395688662.db2.gz AVNPESVRVSGPSX-UHFFFAOYSA-N -1 1 319.313 0.914 50 0 DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]CCC1=CCCCC1 ZINC000000423260 395680392 /nfs/dbraw/zinc/68/03/92/395680392.db2.gz PJNFVMDRUCKBDQ-UHFFFAOYSA-N -1 1 313.379 0.540 50 0 DCAAMM CCOC(=O)CC[C@@H](NC(=O)c1cncc([O-])c1)C(=O)OCC ZINC000002267946 395681446 /nfs/dbraw/zinc/68/14/46/395681446.db2.gz CSNTWDPAZCYDKX-GFCCVEGCSA-N -1 1 324.333 0.792 50 0 biogenic DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)o1 ZINC000032633730 395712036 /nfs/dbraw/zinc/71/20/36/395712036.db2.gz AMPWKOXYPRUENI-RKDXNWHRSA-N -1 1 302.352 0.437 50 0 DCAAMM NC(=O)[C@@]1(O)CCN(C(=O)c2cc3ccccc3cc2[O-])C1 ZINC000276455108 395999046 /nfs/dbraw/zinc/99/90/46/395999046.db2.gz HNKCUTVESKIDJD-MRXNPFEDSA-N -1 1 300.314 0.608 50 0 DCAAMM CN(C(=O)CN1CCN(CCC(=O)[O-])CC1)C1CCCCC1 ZINC000069521161 396082051 /nfs/dbraw/zinc/08/20/51/396082051.db2.gz UVHBFFUFLQYUTF-UHFFFAOYSA-N -1 1 311.426 0.870 50 0 DCAAMM O=C(c1ccc(Cl)cn1)N1CCC(O)(c2nn[n-]n2)CC1 ZINC000585142182 396642234 /nfs/dbraw/zinc/64/22/34/396642234.db2.gz RADLEEBODLOVHW-UHFFFAOYSA-N -1 1 308.729 0.372 50 0 DCAAMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCOC[C@@H]32)C1=O ZINC000009090005 415145624 /nfs/dbraw/zinc/14/56/24/415145624.db2.gz TZVQGAFUWZDPPL-WBMJQRKESA-N -1 1 315.329 0.143 50 0 DCAAMM Cc1cnn(CC(=O)N2C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C2)c1 ZINC000299770895 416066502 /nfs/dbraw/zinc/06/65/02/416066502.db2.gz NUIXQAFUWGKPJA-WDEREUQCSA-N -1 1 318.337 0.027 50 0 DCAAMM Cc1cnn(CC(=O)N2C[C@H](CC(=O)[O-])[C@H](c3cnn[nH]3)C2)c1 ZINC000299770895 416066506 /nfs/dbraw/zinc/06/65/06/416066506.db2.gz NUIXQAFUWGKPJA-WDEREUQCSA-N -1 1 318.337 0.027 50 0 DCAAMM COc1ccc(-c2n[nH]c(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])n2)cc1 ZINC000299741657 229377400 /nfs/dbraw/zinc/37/74/00/229377400.db2.gz ABWCGHBETTVDHV-GHMZBOCLSA-N -1 1 316.317 0.817 50 0 DCAAMM COc1ccc(-c2nc(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])n[nH]2)cc1 ZINC000299741657 229377403 /nfs/dbraw/zinc/37/74/03/229377403.db2.gz ABWCGHBETTVDHV-GHMZBOCLSA-N -1 1 316.317 0.817 50 0 DCAAMM COc1ccc(-c2n[nH]c(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])n2)cc1 ZINC000299741660 229378245 /nfs/dbraw/zinc/37/82/45/229378245.db2.gz ABWCGHBETTVDHV-WDEREUQCSA-N -1 1 316.317 0.817 50 0 DCAAMM COc1ccc(-c2nc(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])n[nH]2)cc1 ZINC000299741660 229378249 /nfs/dbraw/zinc/37/82/49/229378249.db2.gz ABWCGHBETTVDHV-WDEREUQCSA-N -1 1 316.317 0.817 50 0 DCAAMM C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3coc(C)n3)C[C@H]2C1=O ZINC000077390453 685080152 /nfs/dbraw/zinc/08/01/52/685080152.db2.gz WBXKUUCLFHGXRY-WFASDCNBSA-N -1 1 305.334 0.514 50 0 DCAAMM O=C([O-])CN1C[C@H]2COC[C@@H]1CN(c1ncccc1Cl)C2 ZINC001704311508 1179968933 /nfs/dbraw/zinc/96/89/33/1179968933.db2.gz MNYOKOPNWGMBKG-MNOVXSKESA-N -1 1 311.769 0.957 50 0 DCAAMM Nc1cc(=O)[n-]c(SCc2nnnn2-c2ccc(F)cc2)n1 ZINC000016669819 182056449 /nfs/dbraw/zinc/05/64/49/182056449.db2.gz UJKKFCDMTSDLNR-UHFFFAOYSA-N -1 1 319.325 0.759 50 0 DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1c(F)cccc1F ZINC000033327145 182704212 /nfs/dbraw/zinc/70/42/12/182704212.db2.gz UWXOFQXOWOBECG-UHFFFAOYSA-N -1 1 317.273 0.451 50 0 DCAAMM O=C([O-])CN(C(=O)c1ccc2[nH]nnc2c1)C1CCOCC1 ZINC000362682819 257236188 /nfs/dbraw/zinc/23/61/88/257236188.db2.gz GXBBBJZGQCKALC-UHFFFAOYSA-N -1 1 304.306 0.664 50 0 DCAAMM COCCNC(=O)Cc1c(C)c2c([O-])cc(O)cc2oc1=O ZINC000008490554 395684653 /nfs/dbraw/zinc/68/46/53/395684653.db2.gz GSAWMLMPMKJSMQ-UHFFFAOYSA-N -1 1 307.302 0.818 50 0 DCAAMM CC1CCN(C(=O)CSc2nc3[nH]cnc3c(=O)[n-]2)CC1 ZINC000033027516 395715978 /nfs/dbraw/zinc/71/59/78/395715978.db2.gz XZKWICPBKSYXSP-UHFFFAOYSA-N -1 1 307.379 0.997 50 0 DCAAMM Cc1cc(C)n(CCCC(=O)N2CCN(C)[C@@H](C(=O)[O-])C2)n1 ZINC000067894377 396037961 /nfs/dbraw/zinc/03/79/61/396037961.db2.gz MMDOLUJHMQKVAE-CYBMUJFWSA-N -1 1 308.382 0.507 50 0 DCAAMM Cc1nc2cccc(C(=O)N3CCN(C)[C@@H](C(=O)[O-])C3)c2[nH]1 ZINC000067881589 396038148 /nfs/dbraw/zinc/03/81/48/396038148.db2.gz DSMQLVRCEGRPLQ-GFCCVEGCSA-N -1 1 302.334 0.712 50 0 DCAAMM NC(=O)[C@H](c1ccccc1)S(=O)(=O)c1nc(C2CC2)n[n-]1 ZINC000585136606 396641498 /nfs/dbraw/zinc/64/14/98/396641498.db2.gz MUTBHXBCCHCNIL-JTQLQIEISA-N -1 1 306.347 0.682 50 0 DCAAMM NC(=O)[C@H](c1ccccc1)S(=O)(=O)c1n[n-]c(C2CC2)n1 ZINC000585136606 396641500 /nfs/dbraw/zinc/64/15/00/396641500.db2.gz MUTBHXBCCHCNIL-JTQLQIEISA-N -1 1 306.347 0.682 50 0 DCAAMM CC(=O)N[C@H]1CCN(c2nc(N)nc(C)c2CCC(=O)[O-])C1 ZINC000095374642 415558585 /nfs/dbraw/zinc/55/85/85/415558585.db2.gz YAARVHMIBODOAL-JTQLQIEISA-N -1 1 307.354 0.099 50 0 DCAAMM CN1C(=O)NC(=O)C(=C([O-])C=Cc2ccc3c(c2)OCO3)C1=O ZINC000101387380 289850135 /nfs/dbraw/zinc/85/01/35/289850135.db2.gz MXXMRHGSGWAHTA-XDFADHSESA-N -1 1 316.269 0.949 50 0 DCAAMM Cc1cc(C[C@@H]2CN(C(=O)c3ncccc3[O-])C[C@H]2O)[nH]n1 ZINC001704300661 1179966150 /nfs/dbraw/zinc/96/61/50/1179966150.db2.gz TYWOYQPGQJVQCC-ZWNOBZJWSA-N -1 1 302.334 0.494 50 0 DCAAMM Cc1cc(C[C@@H]2CN(C(=O)c3ncccc3[O-])C[C@H]2O)n[nH]1 ZINC001704300661 1179966162 /nfs/dbraw/zinc/96/61/62/1179966162.db2.gz TYWOYQPGQJVQCC-ZWNOBZJWSA-N -1 1 302.334 0.494 50 0 DCAAMM O=C([O-])COc1ccccc1C[N@H+]1CC[C@H](C(=O)[O-])[C@H](O)C1 ZINC001704316323 1179971572 /nfs/dbraw/zinc/97/15/72/1179971572.db2.gz YBGXGHXLGJDRHA-NWDGAFQWSA-N -1 1 309.318 0.417 50 0 DCAAMM CC(=O)NCCCC(=O)Nc1ccc(Oc2nnn[n-]2)cc1 ZINC000828054160 758919371 /nfs/dbraw/zinc/91/93/71/758919371.db2.gz HYQCRIPNSAYHRR-UHFFFAOYSA-N -1 1 304.310 0.847 50 0 DCAAMM CC(=O)NCCCC(=O)Nc1ccc(Oc2nn[n-]n2)cc1 ZINC000828054160 758919377 /nfs/dbraw/zinc/91/93/77/758919377.db2.gz HYQCRIPNSAYHRR-UHFFFAOYSA-N -1 1 304.310 0.847 50 0 DCAAMM CC(=O)[N-]C(=O)c1nnn(Cc2ccccc2)c1NC(C)=O ZINC000000111731 180696689 /nfs/dbraw/zinc/69/66/89/180696689.db2.gz LOEJVFKTIRGMJK-UHFFFAOYSA-N -1 1 301.306 0.561 50 0 DCAAMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1 ZINC000004270316 181089963 /nfs/dbraw/zinc/08/99/63/181089963.db2.gz CXRJQPJPPGJYKE-UHFFFAOYSA-N -1 1 324.318 0.235 50 0 DCAAMM COC(=O)C[C@H](C[P@](=O)([O-])CN1CCCC1=O)C(=O)OC ZINC000004577695 181126774 /nfs/dbraw/zinc/12/67/74/181126774.db2.gz ISOPTCCWWMIMMZ-SECBINFHSA-N -1 1 321.266 0.189 50 0 DCAAMM O=C1[N-]C(=O)C2(Cc3cccc(F)c3N3CCC[C@H]32)C(=O)N1 ZINC000008974890 296356906 /nfs/dbraw/zinc/35/69/06/296356906.db2.gz LFYRHVQJIDASHP-JTQLQIEISA-N -1 1 303.293 0.703 50 0 DCAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCC1CC1 ZINC000022972104 395692202 /nfs/dbraw/zinc/69/22/02/395692202.db2.gz RGAJICPGQMOVNN-UHFFFAOYSA-N -1 1 320.393 0.374 50 0 DCAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NC(C)C ZINC000032879043 395714125 /nfs/dbraw/zinc/71/41/25/395714125.db2.gz TVPFOLMUMOHKDC-UHFFFAOYSA-N -1 1 308.382 0.372 50 0 DCAAMM Cn1c(=O)/c(=C/c2ccccc2)[n-]c(=O)/c1=C/c1ccccc1 ZINC000033954355 395717743 /nfs/dbraw/zinc/71/77/43/395717743.db2.gz DILBTCUXPAXMSM-MCOFMCJXSA-N -1 1 304.349 0.731 50 0 biogenic,in-vitro DCAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)Nc1cnn(C)c1 ZINC000071285257 396111715 /nfs/dbraw/zinc/11/17/15/396111715.db2.gz NGTZGCRBDPZUDQ-UHFFFAOYSA-N -1 1 301.310 0.031 50 0 DCAAMM C[C@@H](Cn1cnc2ccccc2c1=O)NCc1n[nH]c(=O)[n-]1 ZINC000584898573 396635415 /nfs/dbraw/zinc/63/54/15/396635415.db2.gz XDYXZJYWNZAQNJ-VIFPVBQESA-N -1 1 300.322 0.399 50 0 DCAAMM COc1cccc([C@@H](CNC(=O)COCC(=O)[O-])N(C)C)c1 ZINC000044869562 415228942 /nfs/dbraw/zinc/22/89/42/415228942.db2.gz BKYMORKEZSDUHL-CYBMUJFWSA-N -1 1 310.350 0.515 50 0 DCAAMM Cc1ncsc1CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000095382538 415556870 /nfs/dbraw/zinc/55/68/70/415556870.db2.gz FFHQYLKCTVVCLH-JTQLQIEISA-N -1 1 308.363 0.919 50 0 DCAAMM Cn1cc(CN2CCC3(CC2)[C@@H](C(=O)[O-])CC(=O)N3C)cn1 ZINC000095385496 415559452 /nfs/dbraw/zinc/55/94/52/415559452.db2.gz FCYFGTYIVOMOFZ-GFCCVEGCSA-N -1 1 306.366 0.318 50 0 DCAAMM Cn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c1=O ZINC000101763640 415596808 /nfs/dbraw/zinc/59/68/08/415596808.db2.gz UJMTUXNSGMNWTB-VIFPVBQESA-N -1 1 320.736 0.871 50 0 DCAAMM CCc1cc(=O)[n-]c(S[C@H]2CCN(c3cnn(C)c3)C2=O)n1 ZINC000189438508 416266191 /nfs/dbraw/zinc/26/61/91/416266191.db2.gz UAXHHKCPZBZYEV-NSHDSACASA-N -1 1 319.390 0.963 50 0 DCAAMM Cc1nc(CC(=O)N2CCc3[n-][nH]c(=O)c3CC2)c(C)s1 ZINC000244647135 416330797 /nfs/dbraw/zinc/33/07/97/416330797.db2.gz GVPXHJZISKBWEK-UHFFFAOYSA-N -1 1 306.391 0.946 50 0 DCAAMM Cc1nn2c([n-]1)nc(CN(C)CCCn1cccn1)cc2=O ZINC000670439680 547091283 /nfs/dbraw/zinc/09/12/83/547091283.db2.gz DTJKLHULCSYNIF-UHFFFAOYSA-N -1 1 301.354 0.857 50 0 DCAAMM Cc1ncsc1CCN(C)C(=O)Cc1cc(=O)[n-][nH]c1=O ZINC001506420124 1017266499 /nfs/dbraw/zinc/26/64/99/1017266499.db2.gz VEYYKYJOKCDNSA-UHFFFAOYSA-N -1 1 308.363 0.896 50 0 DCAAMM COc1ccccc1C(=O)[N-]C(=O)CSc1nncn1C ZINC000003511176 181028400 /nfs/dbraw/zinc/02/84/00/181028400.db2.gz NLPOPQLJLVHTEH-UHFFFAOYSA-N -1 1 306.347 0.872 50 0 DCAAMM O=c1[nH]cc(S(=O)(=O)[N-]Cc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000004480006 181112809 /nfs/dbraw/zinc/11/28/09/181112809.db2.gz ZIXAWAKGUCTHEY-UHFFFAOYSA-N -1 1 315.738 0.195 50 0 DCAAMM CCOc1cc(-c2nnn(Cc3nn[n-]n3)n2)ccc1OC ZINC000006661214 181367140 /nfs/dbraw/zinc/36/71/40/181367140.db2.gz VPVTVZMYMVSNLR-UHFFFAOYSA-N -1 1 302.298 0.309 50 0 DCAAMM COc1ccc(OC)c([C@H]2CCN(c3c([O-])c(=O)c3=O)C2)c1 ZINC000015768478 182014659 /nfs/dbraw/zinc/01/46/59/182014659.db2.gz KEWNKBXIXPOFCR-VIFPVBQESA-N -1 1 303.314 0.999 50 0 DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccc(F)c(F)c1 ZINC000020030498 182181640 /nfs/dbraw/zinc/18/16/40/182181640.db2.gz GPJOGVMWBNAANB-UHFFFAOYSA-N -1 1 317.273 0.451 50 0 DCAAMM Cc1ccc(C(=O)N[C@H](C(=O)Nc2ncn[n-]2)C(C)C)cc1 ZINC000023142740 182351364 /nfs/dbraw/zinc/35/13/64/182351364.db2.gz HSSUYLNRPHDJOQ-LBPRGKRZSA-N -1 1 301.350 0.928 50 0 DCAAMM Cc1cc(=O)[n-]c(Nn2ccc3c(cnc4ncnn43)c2=O)n1 ZINC000009290508 395685214 /nfs/dbraw/zinc/68/52/14/395685214.db2.gz QGISNPXINILZHH-UHFFFAOYSA-N -1 1 310.277 0.118 50 0 DCAAMM CCC(=O)c1ccc(OCC(=O)NCCCc2nn[n-]n2)cc1 ZINC000055386842 395918432 /nfs/dbraw/zinc/91/84/32/395918432.db2.gz MKTYDLCTHAHIAN-UHFFFAOYSA-N -1 1 317.349 0.920 50 0 DCAAMM CCCN1C[C@@H](NC(=O)c2nc3ccccc3c(=O)[n-]2)CC1=O ZINC000067446820 396026220 /nfs/dbraw/zinc/02/62/20/396026220.db2.gz DMVMWWRZWYJWAU-JTQLQIEISA-N -1 1 314.345 0.664 50 0 DCAAMM CN1CCN(C(=O)c2ccccc2-n2cncn2)C[C@H]1C(=O)[O-] ZINC000067654390 396030184 /nfs/dbraw/zinc/03/01/84/396030184.db2.gz GFNTXXMSQRYAFN-ZDUSSCGKSA-N -1 1 315.333 0.108 50 0 DCAAMM Cc1cc(C)n(CCCC(=O)N2CCN(C)[C@H](C(=O)[O-])C2)n1 ZINC000067894375 396037776 /nfs/dbraw/zinc/03/77/76/396037776.db2.gz MMDOLUJHMQKVAE-ZDUSSCGKSA-N -1 1 308.382 0.507 50 0 DCAAMM O=C(NCc1nnc2n1CCCC2)c1nc2ccccc2c(=O)[n-]1 ZINC000069699129 396086887 /nfs/dbraw/zinc/08/68/87/396086887.db2.gz JSDJXXYTOQQIIB-UHFFFAOYSA-N -1 1 324.344 0.781 50 0 DCAAMM Cc1cc(-c2noc(C[N-]S(=O)(=O)c3cnn(C)c3)n2)no1 ZINC000585149380 396642119 /nfs/dbraw/zinc/64/21/19/396642119.db2.gz MXWKEUKPCZNZNA-UHFFFAOYSA-N -1 1 324.322 0.245 50 0 DCAAMM Cn1ncc2c1[n-]cc(C(=O)NCc1cn3ccccc3n1)c2=O ZINC000096004524 415567116 /nfs/dbraw/zinc/56/71/16/415567116.db2.gz IXDYSDDSBPOSND-UHFFFAOYSA-N -1 1 322.328 0.839 50 0 DCAAMM CCNC(=O)CNc1ccc(-c2nc(C)c(C)c(=O)[n-]2)cn1 ZINC000097102971 415582840 /nfs/dbraw/zinc/58/28/40/415582840.db2.gz DYFOOHKTKWFRKH-UHFFFAOYSA-N -1 1 301.350 0.997 50 0 DCAAMM O=S(=O)(C[C@@H]1CCCO1)[N-][C@H]1CCCCC12OCCO2 ZINC000095443794 304747614 /nfs/dbraw/zinc/74/76/14/304747614.db2.gz QYPYZQBWOVVSMV-RYUDHWBXSA-N -1 1 305.396 0.771 50 0 DCAAMM COc1ccc(C(=O)CCC(=O)N[C@H](C)c2nc(=O)[n-][nH]2)cc1 ZINC000215897492 545939281 /nfs/dbraw/zinc/93/92/81/545939281.db2.gz YBCJBNJIURJUEQ-SECBINFHSA-N -1 1 318.333 0.947 50 0 DCAAMM O=C([O-])[C@@H]1CN(C(=O)c2ccc3cccnc3c2[O-])CC[NH2+]1 ZINC000071753042 191023542 /nfs/dbraw/zinc/02/35/42/191023542.db2.gz NRSQTCPIANUKPP-NSHDSACASA-N -1 1 301.302 0.439 50 0 DCAAMM O=c1[nH]cc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c(=O)[nH]1 ZINC000004495759 181115078 /nfs/dbraw/zinc/11/50/78/181115078.db2.gz FJRWHSIYWZMFRG-UHFFFAOYSA-N -1 1 319.701 0.657 50 0 DCAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2C(N)=O)n1 ZINC000004922781 181173550 /nfs/dbraw/zinc/17/35/50/181173550.db2.gz VICOQYZSSKPZKZ-UHFFFAOYSA-N -1 1 318.358 0.908 50 0 DCAAMM O=C([O-])CC[C@@H]1CN(c2cnccn2)CC[C@@H]1N1CCOCC1 ZINC000095387363 304060758 /nfs/dbraw/zinc/06/07/58/304060758.db2.gz LQJUREKELZNLPJ-KGLIPLIRSA-N -1 1 320.393 0.869 50 0 DCAAMM Cc1ccc(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])cc1 ZINC000006079065 181310637 /nfs/dbraw/zinc/31/06/37/181310637.db2.gz VZPHXKVSMQQSEI-LBPRGKRZSA-N -1 1 309.347 0.692 50 0 DCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)N1C(=O)c2ccc(F)cc2C1=O ZINC000006493919 181345721 /nfs/dbraw/zinc/34/57/21/181345721.db2.gz AAIQGMJGNONOTG-NSHDSACASA-N -1 1 303.249 0.841 50 0 DCAAMM Cc1cc(=O)n2[n-]c(C(=O)Nc3ccc4c(c3)OCO4)nc2n1 ZINC000101478393 395764434 /nfs/dbraw/zinc/76/44/34/395764434.db2.gz OMOVNDXBDQHQCR-UHFFFAOYSA-N -1 1 313.273 0.707 50 0 DCAAMM CN1CC2(CCN(C(=O)c3ncccc3[O-])CC2)OCC1=O ZINC000214957168 395836566 /nfs/dbraw/zinc/83/65/66/395836566.db2.gz YLKIJMBLGAMBCH-UHFFFAOYSA-N -1 1 305.334 0.251 50 0 DCAAMM CC[C@H](C)[C@H](CO)NC(=O)CCc1c(C)nc2[n-]cnn2c1=O ZINC000230275129 395879987 /nfs/dbraw/zinc/87/99/87/395879987.db2.gz JWTSTCHMGGLVRT-CABZTGNLSA-N -1 1 321.381 0.182 50 0 DCAAMM CC[C@H](C)[C@@H](CO)NC(=O)CCc1c(C)nc2[n-]cnn2c1=O ZINC000252538771 396023343 /nfs/dbraw/zinc/02/33/43/396023343.db2.gz NHOTUDZRAPVMNX-JOYOIKCWSA-N -1 1 321.381 0.594 50 0 DCAAMM CCOC(=O)Cc1[n-][nH]c(=O)c1[C@H](CC(N)=O)c1ccsc1 ZINC000253471102 396028462 /nfs/dbraw/zinc/02/84/62/396028462.db2.gz LNXPRJNCQQCCOP-SECBINFHSA-N -1 1 323.374 0.877 50 0 DCAAMM O=C([O-])[C@H]1CN(C(=O)c2ccccc2N2CCOCC2)CCN1 ZINC000071388731 396113509 /nfs/dbraw/zinc/11/35/09/396113509.db2.gz TZDHZSJKJYJUDK-CYBMUJFWSA-N -1 1 319.361 0.022 50 0 DCAAMM Cc1ccc(-n2[n-]c(C(=O)N3CCNC[C@@H]3C)cc2=O)cc1 ZINC000126299458 415873262 /nfs/dbraw/zinc/87/32/62/415873262.db2.gz IWBBSNSCWXPBQI-LBPRGKRZSA-N -1 1 300.362 0.908 50 0 DCAAMM C[N@H+]1C[C@@H](NC(=O)Cc2nc3ccccc3[nH]2)C[C@H]1C(=O)[O-] ZINC000215543116 416326951 /nfs/dbraw/zinc/32/69/51/416326951.db2.gz UZFLVRFCEQMHRU-CABZTGNLSA-N -1 1 302.334 0.379 50 0 DCAAMM Cn1cc[nH+]c1[C@H]1CCCN(C(=O)c2[n-]cnc2C(=O)[O-])C1 ZINC000299766021 303005591 /nfs/dbraw/zinc/00/55/91/303005591.db2.gz ZJVXEECVWIUHKV-VIFPVBQESA-N -1 1 303.322 0.861 50 0 DCAAMM Cc1n[nH]c(C2CCN(c3ncncc3CC(=O)[O-])CC2)n1 ZINC000095366084 685111821 /nfs/dbraw/zinc/11/18/21/685111821.db2.gz FQQLWTLXADGMFQ-UHFFFAOYSA-N -1 1 302.338 0.914 50 0 DCAAMM Cc1nnc(C2CCN(c3ncncc3CC(=O)[O-])CC2)[nH]1 ZINC000095366084 685111825 /nfs/dbraw/zinc/11/18/25/685111825.db2.gz FQQLWTLXADGMFQ-UHFFFAOYSA-N -1 1 302.338 0.914 50 0 DCAAMM NC(=O)c1cc(C[N-]S(=O)(=O)c2ccc(F)c(F)c2)on1 ZINC000079099717 185158286 /nfs/dbraw/zinc/15/82/86/185158286.db2.gz QFGDZGYNZLXQDV-UHFFFAOYSA-N -1 1 317.273 0.530 50 0 DCAAMM CCc1nnc(NC(=O)CSc2nc(N)cc(=O)[n-]2)s1 ZINC000018324303 182101414 /nfs/dbraw/zinc/10/14/14/182101414.db2.gz GULBZHIYZYJVSI-UHFFFAOYSA-N -1 1 312.380 0.497 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)NCc2ccc(O)cc2)o1 ZINC000065457031 184347564 /nfs/dbraw/zinc/34/75/64/184347564.db2.gz HUJSUWMLUUREIY-UHFFFAOYSA-N -1 1 310.331 0.823 50 0 DCAAMM CN(Cc1ccc2c(c1)OCO2)C(=O)NCCCc1nn[n-]n1 ZINC000426498616 257248180 /nfs/dbraw/zinc/24/81/80/257248180.db2.gz OHNURXCKVIGGKC-UHFFFAOYSA-N -1 1 318.337 0.703 50 0 DCAAMM Cc1cc2c(cc1C(=O)N1CCN[C@H](C(=O)[O-])C1)OCCO2 ZINC000071419253 292001441 /nfs/dbraw/zinc/00/14/41/292001441.db2.gz MUYKDHATUJUFPC-NSHDSACASA-N -1 1 306.318 0.265 50 0 DCAAMM Cc1c(CC(=O)NCCCO)c(=O)oc2cc(O)cc([O-])c12 ZINC000008791752 395684886 /nfs/dbraw/zinc/68/48/86/395684886.db2.gz LHOXDCUNPLBMNW-UHFFFAOYSA-N -1 1 307.302 0.554 50 0 biogenic DCAAMM COCCNC(=O)C[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000032814204 395713570 /nfs/dbraw/zinc/71/35/70/395713570.db2.gz XJAZGTYVDDBQBS-UHFFFAOYSA-N -1 1 308.306 0.006 50 0 DCAAMM Cc1noc(C)c1CCC(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)[O-] ZINC000096139386 395746246 /nfs/dbraw/zinc/74/62/46/395746246.db2.gz OHRSJLBNSFFWEK-ZDUSSCGKSA-N -1 1 318.333 0.985 50 0 DCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O ZINC000053626848 395886956 /nfs/dbraw/zinc/88/69/56/395886956.db2.gz MMZUYMRACDCOMP-HKWYAPCNSA-N -1 1 301.302 0.213 50 0 DCAAMM Cc1nc2cccc(C(=O)N3CCN(C)[C@H](C(=O)[O-])C3)c2[nH]1 ZINC000067881588 396038268 /nfs/dbraw/zinc/03/82/68/396038268.db2.gz DSMQLVRCEGRPLQ-LBPRGKRZSA-N -1 1 302.334 0.712 50 0 DCAAMM COc1cccc(S(=O)(=O)N2CCC[C@@H](c3nn[n-]n3)C2)c1 ZINC000169785274 396092512 /nfs/dbraw/zinc/09/25/12/396092512.db2.gz MPDHDUHZBIWTAW-SNVBAGLBSA-N -1 1 323.378 0.777 50 0 DCAAMM CN(C)C(=O)COC(=O)c1nn(-c2ccc(F)cc2)cc1[O-] ZINC000170616583 396095970 /nfs/dbraw/zinc/09/59/70/396095970.db2.gz YRRDEXFSLSWOAH-UHFFFAOYSA-N -1 1 307.281 0.962 50 0 DCAAMM COc1ccc(C(=O)N2CCC[C@@H](c3n[n-]c(=O)o3)C2)nn1 ZINC000332334407 415349036 /nfs/dbraw/zinc/34/90/36/415349036.db2.gz PSUVDRKNESXWMX-MRVPVSSYSA-N -1 1 305.294 0.594 50 0 DCAAMM COc1ccc([C@@H](C(=O)[O-])N2CCC(C(N)=O)CC2)c(OC)n1 ZINC000095354457 415551957 /nfs/dbraw/zinc/55/19/57/415551957.db2.gz ZPXXYDRENXCGQG-LBPRGKRZSA-N -1 1 323.349 0.422 50 0 DCAAMM O=C(c1ncccc1[O-])N1CC[C@H]2OCc3cnnn3[C@H]2C1 ZINC000299776735 416068206 /nfs/dbraw/zinc/06/82/06/416068206.db2.gz LDDLMIJXZDQMCV-CMPLNLGQSA-N -1 1 301.306 0.365 50 0 DCAAMM CC(C)CS(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1 ZINC000299800341 416071909 /nfs/dbraw/zinc/07/19/09/416071909.db2.gz WEWZIIGIDGRYGP-VHSXEESVSA-N -1 1 316.383 0.281 50 0 DCAAMM CC(C)CS(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2cnn[nH]2)C1 ZINC000299800341 416071912 /nfs/dbraw/zinc/07/19/12/416071912.db2.gz WEWZIIGIDGRYGP-VHSXEESVSA-N -1 1 316.383 0.281 50 0 DCAAMM O=C([O-])[C@H]1CN(C(=O)CCc2ccc3c(c2)OCO3)CCN1 ZINC000071757264 331922430 /nfs/dbraw/zinc/92/24/30/331922430.db2.gz XEGXXMWBLOWYCM-LLVKDONJSA-N -1 1 306.318 0.233 50 0 DCAAMM CC(=O)c1cnc(N[C@H](C)c2nc(CC(=O)[O-])n[nH]2)nc1C ZINC001772709012 1157845831 /nfs/dbraw/zinc/84/58/31/1157845831.db2.gz MHSJRSRERPCVQC-SSDOTTSWSA-N -1 1 304.310 0.906 50 0 DCAAMM CC(=O)c1cnc(N[C@H](C)c2nnc(CC(=O)[O-])[nH]2)nc1C ZINC001772709012 1157845837 /nfs/dbraw/zinc/84/58/37/1157845837.db2.gz MHSJRSRERPCVQC-SSDOTTSWSA-N -1 1 304.310 0.906 50 0 DCAAMM CCn1cnnc1CCNC(=O)c1cnc(C(C)(C)C)[n-]c1=O ZINC000082138478 192360581 /nfs/dbraw/zinc/36/05/81/192360581.db2.gz JKMDKAHBOUVVHE-UHFFFAOYSA-N -1 1 318.381 0.651 50 0 DCAAMM CCS(=O)(=O)N1CCc2c(nc(-c3ccncc3)[n-]c2=O)C1 ZINC000071751363 191022240 /nfs/dbraw/zinc/02/22/40/191022240.db2.gz VTVFKDYIMRZKNJ-UHFFFAOYSA-N -1 1 320.374 0.540 50 0 DCAAMM CCOC(=O)c1nc[nH]c1SC[C@H](NC(C)=O)C(=O)[O-] ZINC000005799566 181285265 /nfs/dbraw/zinc/28/52/65/181285265.db2.gz TWRSKEDRKXJNNV-ZETCQYMHSA-N -1 1 301.324 0.268 50 0 DCAAMM CC(=O)N1CC2(C[C@H]1C(=O)[O-])CCN(C(=O)c1ccn[nH]1)CC2 ZINC000091635537 193082857 /nfs/dbraw/zinc/08/28/57/193082857.db2.gz UXCJFPSPQNGGBI-LBPRGKRZSA-N -1 1 320.349 0.338 50 0 DCAAMM C[C@@H](C(=O)[O-])N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020180725 182194626 /nfs/dbraw/zinc/19/46/26/182194626.db2.gz AZLXDAABDDZPBH-JTQLQIEISA-N -1 1 306.318 0.646 50 0 DCAAMM Cc1ccc([C@@H](CNC(=O)Nc2nn[n-]n2)N2CCOCC2)o1 ZINC000023213918 395692273 /nfs/dbraw/zinc/69/22/73/395692273.db2.gz JXTPYAOTVSYTFM-SNVBAGLBSA-N -1 1 321.341 0.296 50 0 DCAAMM O=C([O-])/C=C/C(=O)Nc1ccc(N2CCN(CCO)CC2)cc1 ZINC000000386744 395680337 /nfs/dbraw/zinc/68/03/37/395680337.db2.gz KXYOOBMDQBZUQX-AATRIKPKSA-N -1 1 319.361 0.380 50 0 DCAAMM Nc1nc(SCC(=O)[O-])[nH]c(=O)c1NC(=O)c1ccco1 ZINC000005082370 395682631 /nfs/dbraw/zinc/68/26/31/395682631.db2.gz ZTCVOWDJHVDFPW-UHFFFAOYSA-N -1 1 310.291 0.374 50 0 DCAAMM Cn1c(=O)c(C(=O)c2nn[nH]n2)c([O-])c2cc(Cl)ccc21 ZINC000006239469 395682920 /nfs/dbraw/zinc/68/29/20/395682920.db2.gz BLHJZMMDCQCQDW-UHFFFAOYSA-N -1 1 305.681 0.642 50 0 DCAAMM CN(C)C(=O)CNC(=O)c1cc(Br)ccc1[O-] ZINC000032732291 395712829 /nfs/dbraw/zinc/71/28/29/395712829.db2.gz ZTUFUIUDPIBFBB-UHFFFAOYSA-N -1 1 301.140 0.973 50 0 DCAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)Nc1nccs1 ZINC000101502942 395764755 /nfs/dbraw/zinc/76/47/55/395764755.db2.gz SPHGSJGYZCOTEQ-UHFFFAOYSA-N -1 1 304.335 0.754 50 0 DCAAMM CN(C)c1noc(CNC(=O)c2nc3ccccc3c(=O)[n-]2)n1 ZINC000225434143 395859733 /nfs/dbraw/zinc/85/97/33/395859733.db2.gz KSKLOXFLQLRABE-UHFFFAOYSA-N -1 1 314.305 0.302 50 0 DCAAMM COc1ccc(C2(C(=O)N3CCN(C)[C@@H](C(=O)[O-])C3)CC2)cc1 ZINC000067840922 396035264 /nfs/dbraw/zinc/03/52/64/396035264.db2.gz PUJAGAYLVGUWDG-CQSZACIVSA-N -1 1 318.373 0.954 50 0 DCAAMM Cn1ccnc1CN1CCCN(C(=O)c2ncccc2[O-])CC1 ZINC000071871694 396120517 /nfs/dbraw/zinc/12/05/17/396120517.db2.gz LVEXRMXZYVYTLS-UHFFFAOYSA-N -1 1 315.377 0.869 50 0 DCAAMM CCCc1cc(=O)[n-]c(S[C@@H](C)C(=O)N2CCNC2=O)n1 ZINC000007062425 415137891 /nfs/dbraw/zinc/13/78/91/415137891.db2.gz ISAJYYBEIWEHRE-QMMMGPOBSA-N -1 1 310.379 0.755 50 0 DCAAMM COc1cccc([C@H](CNC(=O)COCC(=O)[O-])N(C)C)c1 ZINC000044869559 415229137 /nfs/dbraw/zinc/22/91/37/415229137.db2.gz BKYMORKEZSDUHL-ZDUSSCGKSA-N -1 1 310.350 0.515 50 0 DCAAMM c1ccc(-n2[n-]nnc2=N[C@H]2COC[C@@H]2N2CCCC2)cc1 ZINC000534639200 334310279 /nfs/dbraw/zinc/31/02/79/334310279.db2.gz KGLOWPIXIDBJDU-KBPBESRZSA-N -1 1 300.366 0.359 50 0 DCAAMM O=C([O-])COc1ccccc1C[N@H+]1C[C@@H]2C[C@@H](O)[C@@H](O)C[C@@H]2C1 ZINC000216005515 545939136 /nfs/dbraw/zinc/93/91/36/545939136.db2.gz CYAKNETYJIKCKS-PYHGIMPFSA-N -1 1 321.373 0.714 50 0 DCAAMM CC(C)c1cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])nc(N)n1 ZINC000952991202 685602610 /nfs/dbraw/zinc/60/26/10/685602610.db2.gz PZRPAUBYUCQHRC-NSHDSACASA-N -1 1 318.337 0.331 50 0 DCAAMM CCN(CC)S(=O)(=O)[N-]C(=O)Nc1nc(C)cc(C)n1 ZINC000000186258 685047530 /nfs/dbraw/zinc/04/75/30/685047530.db2.gz HSOOJUFCMJNYHO-UHFFFAOYSA-N -1 1 301.372 0.802 50 0 DCAAMM COc1ccc(C[N@H+]2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)cc1O ZINC001704312435 1179970204 /nfs/dbraw/zinc/97/02/04/1179970204.db2.gz RVETWJJHDAGEQG-GASCZTMLSA-N -1 1 307.302 0.762 50 0 DCAAMM O=C([O-])[C@H]1CN(C(=O)C2CCN(Cc3ccco3)CC2)CCO1 ZINC001506430434 1017270697 /nfs/dbraw/zinc/27/06/97/1017270697.db2.gz AYWDEBKPLYLQPN-CQSZACIVSA-N -1 1 322.361 0.804 50 0 DCAAMM Cc1nc[nH]c1CN1CCC2(CC1)[C@@H](C(=O)[O-])CC(=O)N2C ZINC000095391970 185351808 /nfs/dbraw/zinc/35/18/08/185351808.db2.gz DILWGVHRGMVKBM-LLVKDONJSA-N -1 1 306.366 0.616 50 0 DCAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2nonc2N)n1 ZINC000005156593 181210762 /nfs/dbraw/zinc/21/07/62/181210762.db2.gz IZCANIIOFCOBSJ-UHFFFAOYSA-N -1 1 310.339 0.418 50 0 DCAAMM COc1ccc(C(=O)[N-]C(=O)CSc2nc(N)n[nH]2)cc1 ZINC000006441466 181341477 /nfs/dbraw/zinc/34/14/77/181341477.db2.gz XFYMWAUQTCKEKF-UHFFFAOYSA-N -1 1 307.335 0.444 50 0 DCAAMM CN1CCN(CCCn2c(=O)c3cccnc3[nH]c2=S)CC1 ZINC000020618225 395691311 /nfs/dbraw/zinc/69/13/11/395691311.db2.gz FLIUPOCHCADSNX-UHFFFAOYSA-N -1 1 319.434 0.718 50 0 DCAAMM COc1ccc(-c2[nH]c3c(c2[O-])n(C)c(=O)n(C)c3=O)cc1 ZINC000000510448 395680411 /nfs/dbraw/zinc/68/04/11/395680411.db2.gz PDEKQYCKMHTARW-UHFFFAOYSA-N -1 1 301.302 0.947 50 0 DCAAMM CSCCc1nc(-c2cnc(C3CC3)[n-]c2=O)n(CCO)n1 ZINC000096131213 395745839 /nfs/dbraw/zinc/74/58/39/395745839.db2.gz TZULLJLQQUSCBA-UHFFFAOYSA-N -1 1 321.406 0.804 50 0 DCAAMM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@](C)(CO)S(=O)(=O)[O-] ZINC000140711796 395956827 /nfs/dbraw/zinc/95/68/27/395956827.db2.gz WCLOHCKSKIDBJY-AAEUAGOBSA-N -1 1 312.347 0.664 50 0 DCAAMM CN(CC(=O)[O-])c1ncc(C[N@@H+](C)CCc2cnn(C)c2)cn1 ZINC000215241468 416326909 /nfs/dbraw/zinc/32/69/09/416326909.db2.gz PFUNSVSHLQDPFT-UHFFFAOYSA-N -1 1 318.381 0.405 50 0 DCAAMM O=C([O-])c1ccccc1CN1CCN(c2ncc[nH]c2=O)CC1 ZINC000216223866 416327557 /nfs/dbraw/zinc/32/75/57/416327557.db2.gz IPSBOGBMEGMVMZ-UHFFFAOYSA-N -1 1 314.345 0.790 50 0 DCAAMM CNCc1nnc(SCc2cc(=O)n3[n-]c(C)cc3n2)n1C ZINC000534648561 334316753 /nfs/dbraw/zinc/31/67/53/334316753.db2.gz JVULVSIHAUIJKW-UHFFFAOYSA-N -1 1 319.394 0.471 50 0 DCAAMM Cc1cc(C[C@@H]2CN(C(=O)c3ccncc3[O-])C[C@@H]2O)n[nH]1 ZINC001704302716 1179966216 /nfs/dbraw/zinc/96/62/16/1179966216.db2.gz CGGBQISVZGLEIS-YGRLFVJLSA-N -1 1 302.334 0.494 50 0 DCAAMM COC[C@H](O)CNC(=O)c1cnc(-c2ccccc2)[n-]c1=O ZINC000091680377 193090482 /nfs/dbraw/zinc/09/04/82/193090482.db2.gz ZVFIWDKGKOWVQS-LLVKDONJSA-N -1 1 303.318 0.174 50 0 DCAAMM COc1ccc(OC)c([C@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)c1 ZINC000009108958 395685208 /nfs/dbraw/zinc/68/52/08/395685208.db2.gz VYSBRYKWYRKNSW-SECBINFHSA-N -1 1 316.317 0.843 50 0 DCAAMM NC(=O)[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cccc(F)c1F ZINC000096428527 395753538 /nfs/dbraw/zinc/75/35/38/395753538.db2.gz QCKFYONHOTZIEV-CBAPKCEASA-N -1 1 304.318 0.897 50 0 DCAAMM Cc1nc(N2CCOCC2)ncc1-c1cc(=O)n2nc[n-]c2n1 ZINC000101450479 395764796 /nfs/dbraw/zinc/76/47/96/395764796.db2.gz OSQGEVOYJQYYBF-UHFFFAOYSA-N -1 1 313.321 0.020 50 0 DCAAMM COCCNC(=O)Cc1c(C)nc(-c2ccccn2)[n-]c1=O ZINC000048244039 415288008 /nfs/dbraw/zinc/28/80/08/415288008.db2.gz AIPGJZPPDFTJKC-UHFFFAOYSA-N -1 1 302.334 0.445 50 0 DCAAMM C[N@H+]1CCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C[C@@H]1C(=O)[O-] ZINC000067934711 415391522 /nfs/dbraw/zinc/39/15/22/415391522.db2.gz PKYDMQMEHHRFOD-CYBMUJFWSA-N -1 1 319.361 0.095 50 0 DCAAMM CN1CCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C[C@@H]1C(=O)[O-] ZINC000067934711 415391530 /nfs/dbraw/zinc/39/15/30/415391530.db2.gz PKYDMQMEHHRFOD-CYBMUJFWSA-N -1 1 319.361 0.095 50 0 DCAAMM CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(Cc1cccnc1N)CC2 ZINC000095381264 415556554 /nfs/dbraw/zinc/55/65/54/415556554.db2.gz BBHIFILWIPLNNI-LBPRGKRZSA-N -1 1 318.377 0.561 50 0 DCAAMM C[C@@H](O)C(=O)N1CCc2c(nc(-c3ccncc3)[n-]c2=O)C1 ZINC000071775748 278390691 /nfs/dbraw/zinc/39/06/91/278390691.db2.gz GQEXTVPPVFYWFX-SECBINFHSA-N -1 1 300.318 0.097 50 0 DCAAMM COc1cccc([C@H]2CC(=O)Nc3c2c(=O)nc2[n-]cnn23)c1 ZINC000013544202 295327034 /nfs/dbraw/zinc/32/70/34/295327034.db2.gz SAHLSUNCFGLPFM-SNVBAGLBSA-N -1 1 311.301 0.900 50 0 DCAAMM COc1ccc(C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1O ZINC000254762791 660728001 /nfs/dbraw/zinc/72/80/01/660728001.db2.gz AIBNZHQZRLPEFS-SNVBAGLBSA-N -1 1 323.330 0.797 50 0 DCAAMM CCN1C[C@H](C(=O)Nc2ccc(Oc3nnn[n-]3)cc2)CC1=O ZINC000952981850 685601564 /nfs/dbraw/zinc/60/15/64/685601564.db2.gz DTIWFZPMDCWXMF-SECBINFHSA-N -1 1 316.321 0.799 50 0 DCAAMM CCN1C[C@H](C(=O)Nc2ccc(Oc3nn[n-]n3)cc2)CC1=O ZINC000952981850 685601569 /nfs/dbraw/zinc/60/15/69/685601569.db2.gz DTIWFZPMDCWXMF-SECBINFHSA-N -1 1 316.321 0.799 50 0 DCAAMM CN1C(=O)[C@H]2COC[C@@H]1CN(Cc1cccc(C(=O)[O-])c1)C2 ZINC001704304939 1179968029 /nfs/dbraw/zinc/96/80/29/1179968029.db2.gz PENHOEGVDMGPNB-KGLIPLIRSA-N -1 1 304.346 0.674 50 0 DCAAMM Cc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)N(CC(=O)[O-])C3)c(C)o1 ZINC001704325860 1179973737 /nfs/dbraw/zinc/97/37/37/1179973737.db2.gz VDQCGOCDQNQGFL-OLZOCXBDSA-N -1 1 322.361 0.754 50 0 DCAAMM NS(=O)(=O)C[C@@H]1CCCCN1C(=O)c1ccc([O-])c(F)c1 ZINC000584908680 766238036 /nfs/dbraw/zinc/23/80/36/766238036.db2.gz RQKASZIUIASRTH-JTQLQIEISA-N -1 1 316.354 0.815 50 0 DCAAMM O=C(CCn1cnnc1)Nc1ccc(Oc2nnn[n-]2)cc1 ZINC000952860007 775841711 /nfs/dbraw/zinc/84/17/11/775841711.db2.gz CEUVROGRNSNUEZ-UHFFFAOYSA-N -1 1 300.282 0.612 50 0 DCAAMM O=C(CCn1cnnc1)Nc1ccc(Oc2nn[n-]n2)cc1 ZINC000952860007 775841713 /nfs/dbraw/zinc/84/17/13/775841713.db2.gz CEUVROGRNSNUEZ-UHFFFAOYSA-N -1 1 300.282 0.612 50 0 DCAAMM CCCCC1(CN2CCCCCC2=O)C(=O)[N-]C(=O)NC1=O ZINC000006264605 282643725 /nfs/dbraw/zinc/64/37/25/282643725.db2.gz LGYVGPUUARBBEQ-UHFFFAOYSA-N -1 1 309.366 0.932 50 0 biogenic DCAAMM CC(C)(C)C(=O)NCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000022470632 182322671 /nfs/dbraw/zinc/32/26/71/182322671.db2.gz CWRCQHYCDLZKRQ-UHFFFAOYSA-N -1 1 316.361 0.815 50 0 DCAAMM CC(C)c1nccc(C(=O)N[C@H](C)c2nc(CC(=O)[O-])n[nH]2)n1 ZINC000426383005 257252726 /nfs/dbraw/zinc/25/27/26/257252726.db2.gz DAUQTISMNSINKY-MRVPVSSYSA-N -1 1 318.337 0.836 50 0 DCAAMM CC(C)c1nccc(C(=O)N[C@H](C)c2nnc(CC(=O)[O-])[nH]2)n1 ZINC000426383005 257252727 /nfs/dbraw/zinc/25/27/27/257252727.db2.gz DAUQTISMNSINKY-MRVPVSSYSA-N -1 1 318.337 0.836 50 0 DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-][C@@H](C)c1ccccc1 ZINC000013581989 395688631 /nfs/dbraw/zinc/68/86/31/395688631.db2.gz AJWUINJMCUABBG-QMMMGPOBSA-N -1 1 309.347 0.411 50 0 DCAAMM O=C(C[C@H]1Sc2ccccc2NC1=O)NN1CC(=O)[N-]C1=O ZINC000031907496 395708683 /nfs/dbraw/zinc/70/86/83/395708683.db2.gz GXNRDNQXZHEFIU-SECBINFHSA-N -1 1 320.330 0.073 50 0 DCAAMM Cc1nc(-c2nc(C[C@H]3COCCN3)n(CC(=O)[O-])n2)cs1 ZINC000096179591 395746850 /nfs/dbraw/zinc/74/68/50/395746850.db2.gz BDENMHUWJZTQIY-VIFPVBQESA-N -1 1 323.378 0.326 50 0 DCAAMM O=C(COc1ccccc1)N1CCC(O)(c2nn[n-]n2)CC1 ZINC000585139780 396641586 /nfs/dbraw/zinc/64/15/86/396641586.db2.gz QTISFMBLJVXZKC-UHFFFAOYSA-N -1 1 303.322 0.089 50 0 DCAAMM Cn1c(=O)c(C(=O)c2nn[nH]n2)c([O-])c2ccc(Cl)cc21 ZINC000008577928 415143838 /nfs/dbraw/zinc/14/38/38/415143838.db2.gz ZMKPFDKVEUFETA-UHFFFAOYSA-N -1 1 305.681 0.642 50 0 DCAAMM C[C@@H](NC(=O)c1ccc(N(C)CCO)cc1)c1nc(=O)[n-][nH]1 ZINC000215701043 545937574 /nfs/dbraw/zinc/93/75/74/545937574.db2.gz MBNIRLLTJFHWOW-SECBINFHSA-N -1 1 305.338 0.018 50 0 DCAAMM Cc1n[nH]c(C2CC2)c1C(=O)N[C@@H]1COCC[C@@H]1OCC(=O)[O-] ZINC000218758077 545940603 /nfs/dbraw/zinc/94/06/03/545940603.db2.gz SEGQKMUYABPFNV-MNOVXSKESA-N -1 1 323.349 0.584 50 0 DCAAMM COC(=O)c1ccc2c(S(=O)(=O)[N-]CC(F)F)ncn2c1 ZINC000952994269 665875439 /nfs/dbraw/zinc/87/54/39/665875439.db2.gz YQHZQKRPSWMDKW-UHFFFAOYSA-N -1 1 319.289 0.664 50 0 DCAAMM Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)N2CCn3cncc3C2)n1 ZINC000072144278 191050943 /nfs/dbraw/zinc/05/09/43/191050943.db2.gz MDPAGWMKXYMEBP-JTQLQIEISA-N -1 1 319.390 0.798 50 0 DCAAMM COC(=O)C[C@@H](C[P@](=O)([O-])CN1CCCC1=O)C(=O)OC ZINC000004577694 181126869 /nfs/dbraw/zinc/12/68/69/181126869.db2.gz ISOPTCCWWMIMMZ-VIFPVBQESA-N -1 1 321.266 0.189 50 0 DCAAMM CN(Cc1noc(-c2ccccc2)n1)C(=O)Nc1nn[n-]n1 ZINC000023159639 182352220 /nfs/dbraw/zinc/35/22/20/182352220.db2.gz VKGJUOMCYQTJPA-UHFFFAOYSA-N -1 1 300.282 0.914 50 0 DCAAMM O=C(NCc1ccccn1)c1c([O-])nc2sccn2c1=O ZINC000009716703 395685509 /nfs/dbraw/zinc/68/55/09/395685509.db2.gz DJXPUMIKBGWRSJ-UHFFFAOYSA-N -1 1 302.315 0.787 50 0 DCAAMM C[C@H](Cn1cccn1)[N-]S(=O)(=O)c1ncn(C)c1Cl ZINC000037989567 395730293 /nfs/dbraw/zinc/73/02/93/395730293.db2.gz NHUAPFIDLSHWAB-MRVPVSSYSA-N -1 1 303.775 0.637 50 0 DCAAMM O=C([O-])[C@@]12CN(Cc3nccs3)C[C@@H]1CN(C(=O)C1CC1)C2 ZINC000096151293 395745973 /nfs/dbraw/zinc/74/59/73/395745973.db2.gz AEBPKRBDFTWNID-IAQYHMDHSA-N -1 1 321.402 0.898 50 0 DCAAMM O=C([O-])[C@@H]1CN(Cc2cnc[nH]2)CCN(C(=O)c2ccc[nH]2)C1 ZINC000097301315 395757103 /nfs/dbraw/zinc/75/71/03/395757103.db2.gz YTVWPDXNWVYKPT-LLVKDONJSA-N -1 1 317.349 0.397 50 0 DCAAMM O=C([O-])[C@@H]1CN(C(=O)c2cc(=O)[n-]o2)CC[N@@H+](CC2CC2)C1 ZINC000097521999 395758512 /nfs/dbraw/zinc/75/85/12/395758512.db2.gz YFQIHCUGTVQYSI-JTQLQIEISA-N -1 1 309.322 0.249 50 0 DCAAMM COc1coc(CN2Cc3[nH]cnc3C[C@H]2C(=O)[O-])cc1=O ZINC000097636494 395759635 /nfs/dbraw/zinc/75/96/35/395759635.db2.gz CIHVLNPAEKHYNO-NSHDSACASA-N -1 1 305.290 0.383 50 0 DCAAMM O=C(c1[nH][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2)c1cccnc1 ZINC000101065561 395764235 /nfs/dbraw/zinc/76/42/35/395764235.db2.gz QWEQABDTQGHIMQ-TZMCWYRMSA-N -1 1 320.308 0.782 50 0 DCAAMM O=S(=O)(C[C@H](O)CO)c1nc(-c2ccc3c(c2)CCC3)n[n-]1 ZINC000195211904 395821632 /nfs/dbraw/zinc/82/16/32/395821632.db2.gz GJTGGESEOMWGNR-GFCCVEGCSA-N -1 1 323.374 0.087 50 0 DCAAMM O=S(=O)(C[C@H](O)CO)c1n[n-]c(-c2ccc3c(c2)CCC3)n1 ZINC000195211904 395821634 /nfs/dbraw/zinc/82/16/34/395821634.db2.gz GJTGGESEOMWGNR-GFCCVEGCSA-N -1 1 323.374 0.087 50 0 DCAAMM Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)NCc2cccnc2N)n1 ZINC000220511367 395848996 /nfs/dbraw/zinc/84/89/96/395848996.db2.gz AHIOVCPLXXPADT-VIFPVBQESA-N -1 1 319.390 0.853 50 0 DCAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)N[C@@H](CO)C(C)C ZINC000252536730 396022660 /nfs/dbraw/zinc/02/26/60/396022660.db2.gz JIDJXKURMAIJHE-NSHDSACASA-N -1 1 307.354 0.204 50 0 DCAAMM COc1cccc([C@@H]2C[N@@H+](CC(=O)[O-])C[C@H]2C(=O)[O-])c1OC ZINC000091986901 295316250 /nfs/dbraw/zinc/31/62/50/295316250.db2.gz IFUAJAVJHNRBAY-WDEREUQCSA-N -1 1 309.318 0.888 50 0 DCAAMM CN1CCN(c2ccc(N3CCC[C@H](C(=O)[O-])C3)nn2)CC1 ZINC000032918893 536422285 /nfs/dbraw/zinc/42/22/85/536422285.db2.gz ZBFFJMBFCYICDH-LBPRGKRZSA-N -1 1 305.382 0.529 50 0 DCAAMM CC(C)Cc1nc(CN(C)C(=O)Cc2cc(=O)[n-][nH]c2=O)no1 ZINC001506418558 1017264493 /nfs/dbraw/zinc/26/44/93/1017264493.db2.gz ZUUBTPZEBOIOJX-UHFFFAOYSA-N -1 1 321.337 0.670 50 0 DCAAMM Cc1ccc2c([O-])c(C(=O)N3CCC(C(N)=O)CC3)cnc2n1 ZINC000040553320 183100262 /nfs/dbraw/zinc/10/02/62/183100262.db2.gz GURGKXLGYTXAHM-UHFFFAOYSA-N -1 1 314.345 0.569 50 0 DCAAMM Cc1ccc2c(n1)[n-]cc(C(=O)N1CCC(C(N)=O)CC1)c2=O ZINC000040553320 183100265 /nfs/dbraw/zinc/10/02/65/183100265.db2.gz GURGKXLGYTXAHM-UHFFFAOYSA-N -1 1 314.345 0.569 50 0 DCAAMM Cc1c(CC(=O)Nn2cnnc2)c(=O)oc2cc(O)cc([O-])c12 ZINC000009341617 395685319 /nfs/dbraw/zinc/68/53/19/395685319.db2.gz VOVAWAJDBBGNFM-UHFFFAOYSA-N -1 1 316.273 0.417 50 0 DCAAMM Cc1c(CC(=O)NC(C)(C)CO)c(=O)oc2cc(O)cc([O-])c12 ZINC000012896484 395688212 /nfs/dbraw/zinc/68/82/12/395688212.db2.gz VYEWLGQAUGSDSU-UHFFFAOYSA-N -1 1 321.329 0.942 50 0 biogenic DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]C1CCCCCCC1 ZINC000013582028 395688713 /nfs/dbraw/zinc/68/87/13/395688713.db2.gz ZCPIUFCEFAEMDF-UHFFFAOYSA-N -1 1 315.395 0.763 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C)Cn2cccn2)o1 ZINC000031402663 395706748 /nfs/dbraw/zinc/70/67/48/395706748.db2.gz CZHWSQGEERQHDN-SECBINFHSA-N -1 1 312.351 0.203 50 0 DCAAMM O=S(=O)(C[C@H]1CCCO1)[N-][C@@H]1CCCCC12OCCO2 ZINC000095443795 395740949 /nfs/dbraw/zinc/74/09/49/395740949.db2.gz QYPYZQBWOVVSMV-VXGBXAGGSA-N -1 1 305.396 0.771 50 0 DCAAMM C[C@H](Cn1cnc2ccccc2c1=O)NCc1n[nH]c(=O)[n-]1 ZINC000584898572 396635490 /nfs/dbraw/zinc/63/54/90/396635490.db2.gz XDYXZJYWNZAQNJ-SECBINFHSA-N -1 1 300.322 0.399 50 0 DCAAMM CNC(=O)C[C@@H]1CCN(C(=O)c2ccc(NC(C)=O)cc2[O-])C1 ZINC000584899352 396636499 /nfs/dbraw/zinc/63/64/99/396636499.db2.gz HQEVEIKPLMVIFL-NSHDSACASA-N -1 1 319.361 0.949 50 0 DCAAMM O=C([O-])[C@H]1c2[nH]cnc2CCN1C(=O)CCCn1ccnc1 ZINC000095359832 415552437 /nfs/dbraw/zinc/55/24/37/415552437.db2.gz ZLTNCQHRGIVEMS-CYBMUJFWSA-N -1 1 303.322 0.597 50 0 DCAAMM Cc1c(CN2CCC3(CC2)[C@@H](C(=O)[O-])CC(=O)N3C)cnn1C ZINC000095370936 415555722 /nfs/dbraw/zinc/55/57/22/415555722.db2.gz UUPVPIUYUJWGFO-CYBMUJFWSA-N -1 1 320.393 0.626 50 0 DCAAMM COc1cccc([C@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)c1OC ZINC000009012397 295327056 /nfs/dbraw/zinc/32/70/56/295327056.db2.gz UNJPCPWYEMGMLI-MRVPVSSYSA-N -1 1 316.317 0.843 50 0 DCAAMM O=C(N[C@@H]1CCCCNC1=O)c1nc2ccccc2c(=O)[n-]1 ZINC000020785183 337332851 /nfs/dbraw/zinc/33/28/51/337332851.db2.gz KEFWWBCCQWGYIW-LLVKDONJSA-N -1 1 300.318 0.322 50 0 DCAAMM CC1(C)CNC(=O)[C@@H]1[N-]S(=O)(=O)c1ccc(F)c(F)c1F ZINC000585094201 546303494 /nfs/dbraw/zinc/30/34/94/546303494.db2.gz OLYBAGYRFSNTCS-JTQLQIEISA-N -1 1 322.308 0.907 50 0 DCAAMM NS(=O)(=O)c1ccc(CCC[N-]C(=O)C(F)(F)F)cc1 ZINC000685943965 548748820 /nfs/dbraw/zinc/74/88/20/548748820.db2.gz QJHGQPFIOKJYCC-UHFFFAOYSA-N -1 1 310.297 0.945 50 0 DCAAMM O=C([O-])c1cccc(CC(=O)NC[C@H]2CN3CCN2CCC3)c1 ZINC000685945029 548748963 /nfs/dbraw/zinc/74/89/63/548748963.db2.gz PBSPYRDQUPHFNA-HNNXBMFYSA-N -1 1 317.389 0.433 50 0 DCAAMM COCc1cc(CNC(=O)c2cnc(C(C)(C)C)[n-]c2=O)[nH]n1 ZINC000082171030 185174304 /nfs/dbraw/zinc/17/43/04/185174304.db2.gz GEUGTGKDMAMMFH-UHFFFAOYSA-N -1 1 319.365 0.867 50 0 DCAAMM COc1ccc([C@@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)c(OC)c1 ZINC000016956836 182066637 /nfs/dbraw/zinc/06/66/37/182066637.db2.gz HFKLELCCWQFYNW-VIFPVBQESA-N -1 1 316.317 0.843 50 0 DCAAMM CC(=O)N(C)CCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000022471526 182322730 /nfs/dbraw/zinc/32/27/30/182322730.db2.gz NUPKXOBVQZBYSF-UHFFFAOYSA-N -1 1 302.334 0.521 50 0 DCAAMM CCO[N-]C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000022874233 182338304 /nfs/dbraw/zinc/33/83/04/182338304.db2.gz TWQRFPLTYTZIOB-SNVBAGLBSA-N -1 1 306.318 0.878 50 0 DCAAMM CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ncn[n-]1 ZINC000023143251 182351599 /nfs/dbraw/zinc/35/15/99/182351599.db2.gz AFVPMSTVJUWUKX-CYBMUJFWSA-N -1 1 301.350 0.549 50 0 DCAAMM O=C(CSc1nc2c(c(=O)[n-]1)CCCC2)N1CCOCC1 ZINC000012176700 395687235 /nfs/dbraw/zinc/68/72/35/395687235.db2.gz QVRMNGJAPFQFQV-UHFFFAOYSA-N -1 1 309.391 0.600 50 0 DCAAMM CCCC[C@@H](NC(=O)CSc1nc(N)cc(=O)[n-]1)C(C)=O ZINC000015083524 395689765 /nfs/dbraw/zinc/68/97/65/395689765.db2.gz POIOGPLTAVFLAX-SECBINFHSA-N -1 1 312.395 0.708 50 0 DCAAMM COc1ccc(S(=O)(=O)n2[n-]c(=O)c(CCO)c2C)cc1 ZINC000001393749 395680849 /nfs/dbraw/zinc/68/08/49/395680849.db2.gz PFCVLGLGZYJHKU-UHFFFAOYSA-N -1 1 312.347 0.265 50 0 DCAAMM Cc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=NN2)s1 ZINC000101763736 395767047 /nfs/dbraw/zinc/76/70/47/395767047.db2.gz ULNQOJFOARLACH-ZETCQYMHSA-N -1 1 306.347 0.588 50 0 DCAAMM CN1CCN(C(=O)Cc2ccc(O)c(Cl)c2)C[C@@H]1C(=O)[O-] ZINC000067805868 396033843 /nfs/dbraw/zinc/03/38/43/396033843.db2.gz YAHTYDSGLXZUQG-LLVKDONJSA-N -1 1 312.753 0.815 50 0 DCAAMM CS(=O)(=O)c1n[n-]c(NC(=O)CCc2cccs2)n1 ZINC000069568055 396082985 /nfs/dbraw/zinc/08/29/85/396082985.db2.gz MWMORPSCXUPYNW-UHFFFAOYSA-N -1 1 300.365 0.841 50 0 DCAAMM CS(=O)(=O)c1nnc(NC(=O)CCc2cccs2)[n-]1 ZINC000069568055 396082987 /nfs/dbraw/zinc/08/29/87/396082987.db2.gz MWMORPSCXUPYNW-UHFFFAOYSA-N -1 1 300.365 0.841 50 0 DCAAMM COC[C@@H](C)NC(=O)Cc1c(C)nc(-c2ccccn2)[n-]c1=O ZINC000075118777 396176790 /nfs/dbraw/zinc/17/67/90/396176790.db2.gz HQCSLKGSDOMJAO-SNVBAGLBSA-N -1 1 316.361 0.834 50 0 DCAAMM CNC(=O)C[C@H]1CCN(C(=O)c2ccc(NC(C)=O)cc2[O-])C1 ZINC000584899350 396636268 /nfs/dbraw/zinc/63/62/68/396636268.db2.gz HQEVEIKPLMVIFL-LLVKDONJSA-N -1 1 319.361 0.949 50 0 DCAAMM CN(C)C(=O)N1CCN(Cc2ccccc2C(=O)[O-])C[C@@H](O)C1 ZINC000097099486 415579268 /nfs/dbraw/zinc/57/92/68/415579268.db2.gz NEALVPWZCGQFHD-CYBMUJFWSA-N -1 1 321.377 0.545 50 0 DCAAMM CCc1cc(=O)[n-]c(S[C@@H]2CCN(c3cnn(C)c3)C2=O)n1 ZINC000189438489 416266689 /nfs/dbraw/zinc/26/66/89/416266689.db2.gz UAXHHKCPZBZYEV-LLVKDONJSA-N -1 1 319.390 0.963 50 0 DCAAMM O=C([O-])CN1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000238162994 416329767 /nfs/dbraw/zinc/32/97/67/416329767.db2.gz YXYFMOOZVUQEFG-AWEZNQCLSA-N -1 1 303.362 0.494 50 0 DCAAMM O=C([O-])[C@@H]1C[C@@H](O)CN1Cc1cccc(Cn2cccn2)c1 ZINC001704355944 1179984867 /nfs/dbraw/zinc/98/48/67/1179984867.db2.gz YNVKQJTZBAZBHS-CABCVRRESA-N -1 1 301.346 0.951 50 0 DCAAMM O=C([O-])[C@H]1CN(C(=O)c2conc2-c2ccccc2)CCN1 ZINC000071751882 191023143 /nfs/dbraw/zinc/02/31/43/191023143.db2.gz MGTAYTRRHVJOFJ-GFCCVEGCSA-N -1 1 301.302 0.840 50 0 DCAAMM Nc1cc(=O)[n-]c(SCc2nc3ccccc3c(=O)[nH]2)n1 ZINC000004642620 181131265 /nfs/dbraw/zinc/13/12/65/181131265.db2.gz HGASZMPAFNWQFV-UHFFFAOYSA-N -1 1 301.331 0.881 50 0 DCAAMM COCC(=O)Nc1cc(C)nn1-c1nc2c(c(=O)[n-]1)CCC2 ZINC000007422486 284786115 /nfs/dbraw/zinc/78/61/15/284786115.db2.gz FPFADOKPEFORAD-UHFFFAOYSA-N -1 1 303.322 0.338 50 0 DCAAMM CCCC1(C(=O)[O-])CCN(C(=O)CN2CCC[C@@H](O)C2)CC1 ZINC000426397630 257252651 /nfs/dbraw/zinc/25/26/51/257252651.db2.gz TVCFMWRDRYILRI-CYBMUJFWSA-N -1 1 312.410 0.937 50 0 DCAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCC(C)C ZINC000022242997 395691724 /nfs/dbraw/zinc/69/17/24/395691724.db2.gz WFAIXWAGCNMRAW-UHFFFAOYSA-N -1 1 322.409 0.620 50 0 DCAAMM O=C([O-])[C@@H]1CN(C(=O)c2ccccc2N2CCOCC2)CCN1 ZINC000071388730 396113823 /nfs/dbraw/zinc/11/38/23/396113823.db2.gz TZDHZSJKJYJUDK-ZDUSSCGKSA-N -1 1 319.361 0.022 50 0 DCAAMM CCc1nccn1CC(=O)N1CCc2nc[nH]c2[C@@H]1C(=O)[O-] ZINC000072474131 396131383 /nfs/dbraw/zinc/13/13/83/396131383.db2.gz KXHIYYFDVSGYTM-CYBMUJFWSA-N -1 1 303.322 0.379 50 0 DCAAMM C[C@@H](C(N)=O)S(=O)(=O)c1n[n-]c(CCC2CCCC2)n1 ZINC000069300234 415400256 /nfs/dbraw/zinc/40/02/56/415400256.db2.gz DPBPTCZFIGQXQW-QMMMGPOBSA-N -1 1 300.384 0.575 50 0 DCAAMM CC(C)NC(=O)N1CCN(Cc2cnc[nH]2)C[C@@H](C(=O)[O-])C1 ZINC000097522414 415591034 /nfs/dbraw/zinc/59/10/34/415591034.db2.gz RXLGEBZVPZBIPI-LLVKDONJSA-N -1 1 309.370 0.346 50 0 DCAAMM Cc1cc(C(=O)N2C[C@H](C)[NH2+][C@@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000154121118 301123128 /nfs/dbraw/zinc/12/31/28/301123128.db2.gz JXSMBUGCHPPXEF-IUCAKERBSA-N -1 1 317.349 0.155 50 0 DCAAMM O=C([O-])c1n[nH]cc1CN1CCCO[C@@H](Cn2cccn2)C1 ZINC000215826208 545938951 /nfs/dbraw/zinc/93/89/51/545938951.db2.gz GFBLQMVVCQBVDY-GFCCVEGCSA-N -1 1 305.338 0.596 50 0 DCAAMM CCN1C[C@@H](C(=O)Nc2ccc(Oc3nnn[n-]3)cc2)CC1=O ZINC000952981854 685601868 /nfs/dbraw/zinc/60/18/68/685601868.db2.gz DTIWFZPMDCWXMF-VIFPVBQESA-N -1 1 316.321 0.799 50 0 DCAAMM CCN1C[C@@H](C(=O)Nc2ccc(Oc3nn[n-]n3)cc2)CC1=O ZINC000952981854 685601869 /nfs/dbraw/zinc/60/18/69/685601869.db2.gz DTIWFZPMDCWXMF-VIFPVBQESA-N -1 1 316.321 0.799 50 0 DCAAMM Cc1c[nH]c(C[N@H+]2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c(C)c1=O ZINC001704303216 1179966646 /nfs/dbraw/zinc/96/66/46/1179966646.db2.gz FTEUFYPDGDXIMR-GASCZTMLSA-N -1 1 306.318 0.353 50 0 DCAAMM Cc1nonc1OCCNC(=O)c1cnc(C(C)(C)C)[n-]c1=O ZINC000082099233 192354531 /nfs/dbraw/zinc/35/45/31/192354531.db2.gz JGGBLABYVPBIRC-UHFFFAOYSA-N -1 1 321.337 0.568 50 0 DCAAMM Cc1cc(N2CCn3nc(CCC(=O)[O-])cc3C2)nc(N)n1 ZINC000072432341 191164900 /nfs/dbraw/zinc/16/49/00/191164900.db2.gz PLIMIKUUXNHHIU-UHFFFAOYSA-N -1 1 302.338 0.601 50 0 DCAAMM Nc1nccc(C2CCN(Cc3c[nH]nc3C(=O)[O-])CC2)n1 ZINC000216174661 201482779 /nfs/dbraw/zinc/48/27/79/201482779.db2.gz LBHNLAMTBOPGGB-UHFFFAOYSA-N -1 1 302.338 0.860 50 0 DCAAMM Nc1cc(=O)[n-]c(SCC(=O)NCc2ccc(F)cc2)n1 ZINC000015587200 182008295 /nfs/dbraw/zinc/00/82/95/182008295.db2.gz YCELZDDJGCJZFN-UHFFFAOYSA-N -1 1 308.338 0.900 50 0 DCAAMM Nc1cc(=O)[n-]c(SCC(=O)Nc2ccc3c(c2)OCO3)n1 ZINC000018156144 182095053 /nfs/dbraw/zinc/09/50/53/182095053.db2.gz RPWLQQHFWUYKBF-UHFFFAOYSA-N -1 1 320.330 0.812 50 0 DCAAMM Cc1nn2c([n-]1)nc(CSc1nnc(CN)n1C)cc2=O ZINC000426526780 257248036 /nfs/dbraw/zinc/24/80/36/257248036.db2.gz CVMOPWPRWJZGGE-UHFFFAOYSA-N -1 1 306.355 0.018 50 0 DCAAMM CN(Cc1cnc2ccccn12)Cc1cc(=O)n2[n-]cnc2n1 ZINC000334159653 257261858 /nfs/dbraw/zinc/26/18/58/257261858.db2.gz KAXGDLIXYSDZSW-UHFFFAOYSA-N -1 1 309.333 0.697 50 0 DCAAMM COc1ccc([C@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)c(OC)c1 ZINC000009331224 395685317 /nfs/dbraw/zinc/68/53/17/395685317.db2.gz HFKLELCCWQFYNW-SECBINFHSA-N -1 1 316.317 0.843 50 0 DCAAMM Cn1cnc(S(=O)(=O)[N-][C@H]2CCCCNC2=O)c1Cl ZINC000037989550 395730630 /nfs/dbraw/zinc/73/06/30/395730630.db2.gz KVMDRMFAMCZVME-ZETCQYMHSA-N -1 1 306.775 0.021 50 0 DCAAMM O=S(=O)(C[C@H]1CCCO1)[N-][C@H]1CCCCC12OCCO2 ZINC000095443796 395741029 /nfs/dbraw/zinc/74/10/29/395741029.db2.gz QYPYZQBWOVVSMV-NEPJUHHUSA-N -1 1 305.396 0.771 50 0 DCAAMM CS(=O)(=O)NCCCNC(=O)c1cc(Cl)ccc1[O-] ZINC000044706235 395757926 /nfs/dbraw/zinc/75/79/26/395757926.db2.gz GUBLTKZJPZUSIG-UHFFFAOYSA-N -1 1 306.771 0.715 50 0 DCAAMM Cc1ccn(CCC(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)[O-])n1 ZINC000220083411 395847762 /nfs/dbraw/zinc/84/77/62/395847762.db2.gz ZWAVDSJXECEVEO-GFCCVEGCSA-N -1 1 303.322 0.343 50 0 DCAAMM CNC(=O)c1noc(CNC(=O)Cc2ccc([O-])c(Cl)c2)n1 ZINC000220246316 395847999 /nfs/dbraw/zinc/84/79/99/395847999.db2.gz KHCSGQSUFOKHCI-UHFFFAOYSA-N -1 1 324.724 0.647 50 0 DCAAMM CN1CCN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1C(=O)[O-] ZINC000067774852 396033312 /nfs/dbraw/zinc/03/33/12/396033312.db2.gz AMUOPYAJFWNHMP-NSHDSACASA-N -1 1 306.318 0.185 50 0 DCAAMM O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000169785273 396092596 /nfs/dbraw/zinc/09/25/96/396092596.db2.gz KWXVEEJMODNQFY-VIFPVBQESA-N -1 1 311.342 0.907 50 0 DCAAMM Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)c2[n-]cnc2C(=O)[O-])C1 ZINC000299766019 396714432 /nfs/dbraw/zinc/71/44/32/396714432.db2.gz ZJVXEECVWIUHKV-SECBINFHSA-N -1 1 303.322 0.861 50 0 DCAAMM CCS(=O)(=O)N1CCc2c(nc(-c3ccccn3)[n-]c2=O)C1 ZINC000072129399 415409234 /nfs/dbraw/zinc/40/92/34/415409234.db2.gz TWLHNVGRPRAIAD-UHFFFAOYSA-N -1 1 320.374 0.540 50 0 DCAAMM Cc1c(C(=O)N2C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C2)cnn1C ZINC000299799587 416071196 /nfs/dbraw/zinc/07/11/96/416071196.db2.gz TYRJLTJEQZIZHR-GXSJLCMTSA-N -1 1 318.337 0.177 50 0 DCAAMM Cc1c(C(=O)N2C[C@H](CC(=O)[O-])[C@H](c3cnn[nH]3)C2)cnn1C ZINC000299799587 416071199 /nfs/dbraw/zinc/07/11/99/416071199.db2.gz TYRJLTJEQZIZHR-GXSJLCMTSA-N -1 1 318.337 0.177 50 0 DCAAMM Cc1ccc2nc(CN(C)C(=O)c3cc(=O)[nH]c(=O)[nH]3)[nH]c2c1 ZINC000215459870 416326988 /nfs/dbraw/zinc/32/69/88/416326988.db2.gz UYOIVYAPCNNSSX-UHFFFAOYSA-N -1 1 313.317 0.520 50 0 DCAAMM O=S(=O)(Cc1ccccc1)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000575314503 417526980 /nfs/dbraw/zinc/52/69/80/417526980.db2.gz PZDOHCPVKUWGMW-GFCCVEGCSA-N -1 1 307.379 0.909 50 0 DCAAMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCS(=O)(=O)[O-] ZINC000006576295 1170786335 /nfs/dbraw/zinc/78/63/35/1170786335.db2.gz PQVKUUFDUQXKSS-NSHDSACASA-N -1 1 311.363 0.042 50 0 DCAAMM COc1ccc2[nH]c(C(=O)N3CCN[C@H](C(=O)[O-])C3)c(C)c2c1 ZINC000071746390 191019344 /nfs/dbraw/zinc/01/93/44/191019344.db2.gz MVDYWMLIKRONOF-ZDUSSCGKSA-N -1 1 317.345 0.984 50 0 DCAAMM CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1nn[n-]n1 ZINC000091819154 193112106 /nfs/dbraw/zinc/11/21/06/193112106.db2.gz FYBZLROTMWDHHV-MNOVXSKESA-N -1 1 308.386 0.539 50 0 DCAAMM COc1ccc(CNC(=O)CSc2nc(N)cc(=O)[n-]2)cc1 ZINC000013945456 395689013 /nfs/dbraw/zinc/68/90/13/395689013.db2.gz RLQQUBNPPMMEJD-UHFFFAOYSA-N -1 1 320.374 0.769 50 0 DCAAMM C[C@@H](CN(C)S(=O)(=O)Cc1ccc(F)cc1)c1nn[n-]n1 ZINC000097097275 395755199 /nfs/dbraw/zinc/75/51/99/395755199.db2.gz MDYGMSULNAPEMY-VIFPVBQESA-N -1 1 313.358 0.904 50 0 DCAAMM C[NH+]1CCN([C@H]2C[N@@H+](Cc3ccccc3C(=O)[O-])C[C@@H]2O)CC1 ZINC000067872247 396037358 /nfs/dbraw/zinc/03/73/58/396037358.db2.gz RMAFBCTXNSXYJS-HOTGVXAUSA-N -1 1 319.405 0.177 50 0 DCAAMM O=C([O-])CCN1CCN(CC(=O)NCc2ccccc2)CC1 ZINC000071793323 396115545 /nfs/dbraw/zinc/11/55/45/396115545.db2.gz DLLJESZMSWTNEC-UHFFFAOYSA-N -1 1 305.378 0.395 50 0 DCAAMM CCOCCNC(=O)Cc1c(C)nc(-c2ccccn2)[n-]c1=O ZINC000075121669 396176910 /nfs/dbraw/zinc/17/69/10/396176910.db2.gz UQGAUBVATPBJLF-UHFFFAOYSA-N -1 1 316.361 0.836 50 0 DCAAMM COCCN(C)C(=O)Cc1c(C)nc(-c2ccccn2)[n-]c1=O ZINC000075121786 396176918 /nfs/dbraw/zinc/17/69/18/396176918.db2.gz MREMKXQRAVTQQE-UHFFFAOYSA-N -1 1 316.361 0.788 50 0 DCAAMM C[C@H](CN(C)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)c1nn[n-]n1 ZINC000183441324 396269982 /nfs/dbraw/zinc/26/99/82/396269982.db2.gz AVIZVCPGVVQAAS-MNOVXSKESA-N -1 1 320.397 0.553 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N(CCOC)C2CC2)o1 ZINC000044972922 415238475 /nfs/dbraw/zinc/23/84/75/415238475.db2.gz CRDZXVWRHSDVRW-UHFFFAOYSA-N -1 1 302.352 0.439 50 0 DCAAMM O=C([O-])c1ccc(OCCC[N@H+]2CC[C@H](C(=O)[O-])[C@H](O)C2)cc1 ZINC001704313469 1179970211 /nfs/dbraw/zinc/97/02/11/1179970211.db2.gz QDYKBKVMKHFBKD-UONOGXRCSA-N -1 1 323.345 0.921 50 0 DCAAMM Cc1[nH]cnc1C(=O)N1CCCn2nc(CCC(=O)[O-])cc2C1 ZINC000072419759 191156775 /nfs/dbraw/zinc/15/67/75/191156775.db2.gz GVUQVLQHVJIJEB-UHFFFAOYSA-N -1 1 317.349 0.978 50 0 DCAAMM O=C([O-])[C@H]1c2[nH]cnc2CCN1C(=O)c1cnn2ccccc12 ZINC000072440251 191167550 /nfs/dbraw/zinc/16/75/50/191167550.db2.gz PYIVMJKKXDCHDA-CYBMUJFWSA-N -1 1 311.301 0.882 50 0 DCAAMM O=C(c1[nH][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2)c1cccnc1 ZINC000004573499 181126235 /nfs/dbraw/zinc/12/62/35/181126235.db2.gz QWEQABDTQGHIMQ-OCCSQVGLSA-N -1 1 320.308 0.782 50 0 DCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000013787873 304171913 /nfs/dbraw/zinc/17/19/13/304171913.db2.gz MMZUYMRACDCOMP-JEPNRXRBSA-N -1 1 301.302 0.213 50 0 DCAAMM CC(=O)c1cccc(S(=O)(=O)NNc2nc(C)cc(=O)[n-]2)c1 ZINC000015587719 182008203 /nfs/dbraw/zinc/00/82/03/182008203.db2.gz RNDUBHVTTOWIFX-UHFFFAOYSA-N -1 1 322.346 0.586 50 0 DCAAMM COC(=O)c1cn(Nc2nc(C)cc(=O)[n-]2)cc2c(=O)[nH]nc1-2 ZINC000524733492 257213940 /nfs/dbraw/zinc/21/39/40/257213940.db2.gz NSKFONLQEWPHCL-UHFFFAOYSA-N -1 1 316.277 0.554 50 0 DCAAMM CN(C[C@H]1Cc2ccccc2CN1C)C(=O)Cc1n[nH]c(=O)[n-]1 ZINC000426722353 257243677 /nfs/dbraw/zinc/24/36/77/257243677.db2.gz CVQUSMCIOMAGTM-CYBMUJFWSA-N -1 1 315.377 0.568 50 0 DCAAMM CN(C[C@@H]1Cc2ccccc2CN1C)C(=O)Cc1n[nH]c(=O)[n-]1 ZINC000426722354 257243888 /nfs/dbraw/zinc/24/38/88/257243888.db2.gz CVQUSMCIOMAGTM-ZDUSSCGKSA-N -1 1 315.377 0.568 50 0 DCAAMM O=C(OCc1cc(=O)oc2cc([O-])ccc12)C1=NNC(=O)CC1 ZINC000008325390 395684372 /nfs/dbraw/zinc/68/43/72/395684372.db2.gz SHEVFBRNERNIQV-UHFFFAOYSA-N -1 1 316.269 0.808 50 0 DCAAMM Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1ncn[n-]1)C(C)C ZINC000012974050 395688307 /nfs/dbraw/zinc/68/83/07/395688307.db2.gz FHBBGHQUTDQHFB-GFCCVEGCSA-N -1 1 301.350 0.928 50 0 DCAAMM CCCC[C@H](NC(=O)CSc1nc(N)cc(=O)[n-]1)C(C)=O ZINC000015083526 395689788 /nfs/dbraw/zinc/68/97/88/395689788.db2.gz POIOGPLTAVFLAX-VIFPVBQESA-N -1 1 312.395 0.708 50 0 DCAAMM CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[n-]1 ZINC000007420804 395683429 /nfs/dbraw/zinc/68/34/29/395683429.db2.gz KIHQYMFINAHCJC-UHFFFAOYSA-N -1 1 319.321 0.382 50 0 DCAAMM O=C([O-])[C@H]1CN(Cc2cnc[nH]2)CCN(C(=O)c2ccc[nH]2)C1 ZINC000097301314 395757207 /nfs/dbraw/zinc/75/72/07/395757207.db2.gz YTVWPDXNWVYKPT-NSHDSACASA-N -1 1 317.349 0.397 50 0 DCAAMM CC(C)NC(=O)N1CCN(Cc2cnc[nH]2)C[C@H](C(=O)[O-])C1 ZINC000097522411 395758762 /nfs/dbraw/zinc/75/87/62/395758762.db2.gz RXLGEBZVPZBIPI-NSHDSACASA-N -1 1 309.370 0.346 50 0 DCAAMM CCN1CCN(c2ncc(N3CCC(C(=O)[O-])CC3)cn2)CC1 ZINC000045796049 395766556 /nfs/dbraw/zinc/76/65/56/395766556.db2.gz DMCGNBAIRHKSKZ-UHFFFAOYSA-N -1 1 319.409 0.920 50 0 DCAAMM O=C(c1ccco1)c1[nH][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000103540700 395774372 /nfs/dbraw/zinc/77/43/72/395774372.db2.gz VOKDMUBTCYKEKH-AAEUAGOBSA-N -1 1 309.281 0.980 50 0 DCAAMM O=C(NCCc1nc([O-])cc(=O)[nH]1)[C@@H]1CCc2ccccc2O1 ZINC000219870766 395846938 /nfs/dbraw/zinc/84/69/38/395846938.db2.gz KKNHLQYDFGBLNE-LBPRGKRZSA-N -1 1 315.329 0.940 50 0 DCAAMM CN1CCN(C(=O)Cc2ccc(O)c(Cl)c2)C[C@H]1C(=O)[O-] ZINC000067805869 396033987 /nfs/dbraw/zinc/03/39/87/396033987.db2.gz YAHTYDSGLXZUQG-NSHDSACASA-N -1 1 312.753 0.815 50 0 DCAAMM O=C([O-])[C@H](CC(=O)Nc1cccc(O)c1)CN1CCOCC1 ZINC000071283531 396111553 /nfs/dbraw/zinc/11/15/53/396111553.db2.gz SKKJEUBIZISPFK-LLVKDONJSA-N -1 1 308.334 0.754 50 0 DCAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)Nc1nncs1 ZINC000071284110 396111639 /nfs/dbraw/zinc/11/16/39/396111639.db2.gz ISFZIETZOWEHBQ-UHFFFAOYSA-N -1 1 305.323 0.149 50 0 DCAAMM O=C(Nc1nnn[n-]1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000075137145 415437115 /nfs/dbraw/zinc/43/71/15/415437115.db2.gz WCZKCJBWIDQUPC-SECBINFHSA-N -1 1 306.713 0.845 50 0 DCAAMM O=C(Nc1nn[n-]n1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000075137145 415437125 /nfs/dbraw/zinc/43/71/25/415437125.db2.gz WCZKCJBWIDQUPC-SECBINFHSA-N -1 1 306.713 0.845 50 0 DCAAMM CC(C)c1cc(CN(C)C(=O)Cc2cc(=O)[n-][nH]c2=O)no1 ZINC000299757014 416064819 /nfs/dbraw/zinc/06/48/19/416064819.db2.gz GREYRRISGSQIEB-UHFFFAOYSA-N -1 1 306.322 0.376 50 0 DCAAMM O=C([O-])[C@H]1CCCN(CC(=O)NCCOc2ccccc2)C1 ZINC000237954247 416329283 /nfs/dbraw/zinc/32/92/83/416329283.db2.gz VTNSLJHFCXXXSE-ZDUSSCGKSA-N -1 1 306.362 0.978 50 0 DCAAMM Cc1cc(C(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000154120897 301119045 /nfs/dbraw/zinc/11/90/45/301119045.db2.gz JXSMBUGCHPPXEF-DTORHVGOSA-N -1 1 317.349 0.155 50 0 DCAAMM O=C(Cc1nn[n-]n1)NN=Cc1ccc(Br)cc1 ZINC000252615873 545975066 /nfs/dbraw/zinc/97/50/66/545975066.db2.gz JWJFYTRXLSOUEZ-UHFFFAOYSA-N -1 1 309.127 0.655 50 0 DCAAMM COC[C@H](O)CNC(=O)Nc1ccc(-n2ccc(=O)[n-]2)cc1 ZINC000888099748 661177241 /nfs/dbraw/zinc/17/72/41/661177241.db2.gz VZAMNXUMGOCNTD-GFCCVEGCSA-N -1 1 306.322 0.707 50 0 DCAAMM C[C@@]1(O)CCOC2(CCN(C(=O)c3ncccc3[O-])CC2)[C@H]1O ZINC001704312882 1179969999 /nfs/dbraw/zinc/96/99/99/1179969999.db2.gz AOFGPHCTFHMLBV-LSDHHAIUSA-N -1 1 322.361 0.294 50 0 DCAAMM COc1ccc2nc(CCN(C)C(=O)c3n[nH]c(=O)[n-]3)[nH]c2c1 ZINC001506429070 1017272653 /nfs/dbraw/zinc/27/26/53/1017272653.db2.gz UJWRXBASCRJPDU-UHFFFAOYSA-N -1 1 316.321 0.710 50 0 DCAAMM Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ncn[n-]2)C(C)C)cc1 ZINC000023142738 182351613 /nfs/dbraw/zinc/35/16/13/182351613.db2.gz HSSUYLNRPHDJOQ-GFCCVEGCSA-N -1 1 301.350 0.928 50 0 DCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)COCc1ccccc1 ZINC000378725777 257242030 /nfs/dbraw/zinc/24/20/30/257242030.db2.gz TYRNZOFYPKAVHK-ZDUSSCGKSA-N -1 1 303.318 0.738 50 0 DCAAMM CCCc1nnsc1C(=O)N1Cc2[nH]cnc2C[C@@H]1C(=O)[O-] ZINC000316954881 257242045 /nfs/dbraw/zinc/24/20/45/257242045.db2.gz BOYCVMUQWFRVSO-SNVBAGLBSA-N -1 1 321.362 0.865 50 0 DCAAMM COc1cc(C(=O)[O-])cc(C(=O)NCCCc2nn[nH]n2)c1 ZINC000426396652 257252222 /nfs/dbraw/zinc/25/22/22/257252222.db2.gz RZEKOTJHLXPPPU-UHFFFAOYSA-N -1 1 305.294 0.269 50 0 DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-][C@H](C)c1ccccc1 ZINC000013581986 395688637 /nfs/dbraw/zinc/68/86/37/395688637.db2.gz AJWUINJMCUABBG-MRVPVSSYSA-N -1 1 309.347 0.411 50 0 DCAAMM CCCc1cc(=O)[n-]c(SCc2cc(=O)n(C)c(=O)n2C)n1 ZINC000014084885 395689058 /nfs/dbraw/zinc/68/90/58/395689058.db2.gz LPCDWHKHLFWHQL-UHFFFAOYSA-N -1 1 322.390 0.824 50 0 DCAAMM Cc1nc2ccccc2c(C)c1CC(=O)NN1CC(=O)[N-]C1=O ZINC000029018163 395696663 /nfs/dbraw/zinc/69/66/63/395696663.db2.gz VSQAMAXCFCJAGC-UHFFFAOYSA-N -1 1 312.329 0.977 50 0 DCAAMM Cc1[nH][nH]c(=O)c1CCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000101143337 395764261 /nfs/dbraw/zinc/76/42/61/395764261.db2.gz ONRQHMFOZWKRIS-VIFPVBQESA-N -1 1 313.317 0.165 50 0 DCAAMM Cc1nnc(=O)[nH]c1NN=Cc1cc([N+](=O)[O-])c([O-])cc1O ZINC000252477263 396019927 /nfs/dbraw/zinc/01/99/27/396019927.db2.gz KZECQRQJVLWGFB-UHFFFAOYSA-N -1 1 306.238 0.239 50 0 DCAAMM Cc1nnc(=O)[nH]c1NN=Cc1cc([N+](=O)[O-])c(O)cc1[O-] ZINC000252477263 396019929 /nfs/dbraw/zinc/01/99/29/396019929.db2.gz KZECQRQJVLWGFB-UHFFFAOYSA-N -1 1 306.238 0.239 50 0 DCAAMM CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[n-]1 ZINC000007418730 415139783 /nfs/dbraw/zinc/13/97/83/415139783.db2.gz KTLOHGOCCIXNQH-UHFFFAOYSA-N -1 1 305.294 0.074 50 0 DCAAMM Cc1cccc(CN2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])n1 ZINC000095358185 415552312 /nfs/dbraw/zinc/55/23/12/415552312.db2.gz MPXYBHLYBIWRRE-CYBMUJFWSA-N -1 1 303.362 0.945 50 0 DCAAMM O=C([O-])c1n[nH]cc1CN1CCCO[C@H](Cn2cccn2)C1 ZINC000215826165 545938946 /nfs/dbraw/zinc/93/89/46/545938946.db2.gz GFBLQMVVCQBVDY-LBPRGKRZSA-N -1 1 305.338 0.596 50 0 DCAAMM COC(=O)c1c(NC(=O)[C@@H](C)CSC)n[n-]c1OCCO ZINC000585130099 766291870 /nfs/dbraw/zinc/29/18/70/766291870.db2.gz HQGNSTCOBQVZJL-ZETCQYMHSA-N -1 1 317.367 0.505 50 0 DCAAMM COC(=O)c1c(OCCO)n[n-]c1NC(=O)[C@@H](C)CSC ZINC000585130099 766291873 /nfs/dbraw/zinc/29/18/73/766291873.db2.gz HQGNSTCOBQVZJL-ZETCQYMHSA-N -1 1 317.367 0.505 50 0 DCAAMM O=C(Nc1nnn[n-]1)[C@H]1CC(=O)N(Cc2cccc(F)c2)C1 ZINC000253412518 186310008 /nfs/dbraw/zinc/31/00/08/186310008.db2.gz RFZBWYGNCUWQJS-VIFPVBQESA-N -1 1 304.285 0.326 50 0 DCAAMM O=C(Nc1nn[n-]n1)[C@H]1CC(=O)N(Cc2cccc(F)c2)C1 ZINC000253412518 186310010 /nfs/dbraw/zinc/31/00/10/186310010.db2.gz RFZBWYGNCUWQJS-VIFPVBQESA-N -1 1 304.285 0.326 50 0 DCAAMM COc1ccc(-c2noc(CCC(=O)Nc3nnn[n-]3)n2)cc1 ZINC000004785322 181151595 /nfs/dbraw/zinc/15/15/95/181151595.db2.gz BSDOKNXVUUIZNQ-UHFFFAOYSA-N -1 1 315.293 0.830 50 0 DCAAMM COc1ccc(-c2noc(CCC(=O)Nc3nn[n-]n3)n2)cc1 ZINC000004785322 181151597 /nfs/dbraw/zinc/15/15/97/181151597.db2.gz BSDOKNXVUUIZNQ-UHFFFAOYSA-N -1 1 315.293 0.830 50 0 DCAAMM O=C([O-])[C@H]1Cc2nc[nH]c2CN1C(=O)c1ccc2c(c1)CCO2 ZINC000218057748 304207784 /nfs/dbraw/zinc/20/77/84/304207784.db2.gz YMPGQGTUQJDKJO-CYBMUJFWSA-N -1 1 313.313 0.996 50 0 DCAAMM CN1C(=O)C[C@H](C(=O)NCCCc2nn[n-]n2)c2ccccc21 ZINC000426690221 257244177 /nfs/dbraw/zinc/24/41/77/257244177.db2.gz CVPOLSHSUGXKPL-NSHDSACASA-N -1 1 314.349 0.399 50 0 DCAAMM C[C@@H](NC(=O)c1cc(C2CC2)on1)c1nc(CC(=O)[O-])n[nH]1 ZINC000426534397 257247373 /nfs/dbraw/zinc/24/73/73/257247373.db2.gz FSSAEYASGQEVKR-ZCFIWIBFSA-N -1 1 305.294 0.788 50 0 DCAAMM C[C@@H](NC(=O)c1cc(C2CC2)on1)c1nnc(CC(=O)[O-])[nH]1 ZINC000426534397 257247374 /nfs/dbraw/zinc/24/73/74/257247374.db2.gz FSSAEYASGQEVKR-ZCFIWIBFSA-N -1 1 305.294 0.788 50 0 DCAAMM CC(=O)Nc1nonc1NC(=O)CSc1nccc(=O)[n-]1 ZINC000008869170 395685057 /nfs/dbraw/zinc/68/50/57/395685057.db2.gz IOLZWXDPKOWMHS-UHFFFAOYSA-N -1 1 310.295 0.254 50 0 DCAAMM COCCN1C(=O)C(=C(C)Nc2cccnc2)C(=O)[N-]C1=S ZINC000013150312 395688376 /nfs/dbraw/zinc/68/83/76/395688376.db2.gz LVCDHLZUVPZRDD-LUAWRHEFSA-N -1 1 320.374 0.657 50 0 DCAAMM COc1cccc([N-]S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1 ZINC000000224226 395680105 /nfs/dbraw/zinc/68/01/05/395680105.db2.gz IZYDQKLPGPHETC-UHFFFAOYSA-N -1 1 311.319 0.181 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)o1 ZINC000032633729 395711930 /nfs/dbraw/zinc/71/19/30/395711930.db2.gz AMPWKOXYPRUENI-IUCAKERBSA-N -1 1 302.352 0.437 50 0 DCAAMM C[C@H](CN(C)S(=O)(=O)Cc1ccc(F)cc1)c1nn[n-]n1 ZINC000097097277 395755015 /nfs/dbraw/zinc/75/50/15/395755015.db2.gz MDYGMSULNAPEMY-SECBINFHSA-N -1 1 313.358 0.904 50 0 DCAAMM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=NN2)cc1 ZINC000101763550 395767257 /nfs/dbraw/zinc/76/72/57/395767257.db2.gz AXSZUZUXERAKKY-SNVBAGLBSA-N -1 1 316.317 0.227 50 0 DCAAMM CC(C)Cn1cncc1CNC(=O)c1cnc2nc[n-]n2c1=O ZINC000221233606 395850701 /nfs/dbraw/zinc/85/07/01/395850701.db2.gz KVFVDIUHJGDJCZ-UHFFFAOYSA-N -1 1 315.337 0.200 50 0 DCAAMM Cc1noc(C)c1CO[C@@H]1COCC[C@H]1NC(=O)c1cnn[nH]1 ZINC000222475878 395852845 /nfs/dbraw/zinc/85/28/45/395852845.db2.gz OYIMXMRKAQFZIW-DGCLKSJQSA-N -1 1 321.337 0.514 50 0 DCAAMM CN(Cc1cc(C(C)(C)C)[nH]n1)C(=O)Cn1[n-]c(=O)ccc1=O ZINC000067878831 396037807 /nfs/dbraw/zinc/03/78/07/396037807.db2.gz FNKQZTHDIHMUFX-UHFFFAOYSA-N -1 1 319.365 0.628 50 0 DCAAMM Cc1nc(N)nc(N[C@H](C)Cn2cncn2)c1CCC(=O)[O-] ZINC000095364114 415553622 /nfs/dbraw/zinc/55/36/22/415553622.db2.gz FVACBDILTAHVMD-MRVPVSSYSA-N -1 1 305.342 0.477 50 0 DCAAMM Cc1n[nH]c(C(N)=O)c1[N-]S(=O)(=O)c1cn(C)c(Cl)n1 ZINC000095971761 415568103 /nfs/dbraw/zinc/56/81/03/415568103.db2.gz RVTCMNDHTXHDOS-UHFFFAOYSA-N -1 1 318.746 0.005 50 0 DCAAMM COc1ccc(C=CC([O-])=C2C(=O)NC(=O)N(C)C2=O)cc1O ZINC000101412849 295052544 /nfs/dbraw/zinc/05/25/44/295052544.db2.gz ZKZBUUBKMFQJIN-VUCHDGCMSA-N -1 1 318.285 0.934 50 0 DCAAMM O=C(CCc1nc2ccc(F)cc2[nH]1)NCc1n[nH]c(=O)[n-]1 ZINC000670440179 547091530 /nfs/dbraw/zinc/09/15/30/547091530.db2.gz DWDZMGFLCFLENQ-UHFFFAOYSA-N -1 1 304.285 0.775 50 0 DCAAMM Cc1cccc2nc(COCC(=O)NCc3n[nH]c(=O)[n-]3)[nH]c21 ZINC000670450277 547096653 /nfs/dbraw/zinc/09/66/53/547096653.db2.gz MIACSNVDPDFRPJ-UHFFFAOYSA-N -1 1 316.321 0.528 50 0 DCAAMM O=C([O-])c1cccc(CC(=O)NC[C@@H]2CN3CCN2CCC3)c1 ZINC000685945030 548749505 /nfs/dbraw/zinc/74/95/05/548749505.db2.gz PBSPYRDQUPHFNA-OAHLLOKOSA-N -1 1 317.389 0.433 50 0 DCAAMM Cc1nn(C)cc1CN1CCC2(CC1)[C@@H](C(=O)[O-])CC(=O)N2C ZINC001704348740 1179982001 /nfs/dbraw/zinc/98/20/01/1179982001.db2.gz BJQWMXUOZKOGHZ-CYBMUJFWSA-N -1 1 320.393 0.626 50 0 DCAAMM O=C(CN1CCCCC1=O)Nc1ccc(Oc2nnn[n-]2)cc1 ZINC000827831768 758887019 /nfs/dbraw/zinc/88/70/19/758887019.db2.gz GSCLMJICAKDFJH-UHFFFAOYSA-N -1 1 316.321 0.943 50 0 DCAAMM O=C(CN1CCCCC1=O)Nc1ccc(Oc2nn[n-]n2)cc1 ZINC000827831768 758887029 /nfs/dbraw/zinc/88/70/29/758887029.db2.gz GSCLMJICAKDFJH-UHFFFAOYSA-N -1 1 316.321 0.943 50 0 DCAAMM CCCn1cc(C(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)[O-])c(C)n1 ZINC000095526744 185377939 /nfs/dbraw/zinc/37/79/39/185377939.db2.gz YWVDJYNMWFCIDT-CYBMUJFWSA-N -1 1 317.349 0.976 50 0 DCAAMM COc1ccc(C2(C(=O)N3CCN[C@H](C(=O)[O-])C3)CC2)cc1 ZINC000071747474 191020566 /nfs/dbraw/zinc/02/05/66/191020566.db2.gz VSSCCKXZWYNOKK-ZDUSSCGKSA-N -1 1 304.346 0.612 50 0 DCAAMM Cc1nn(C)c2nc(C)cc(C(=O)N3CCN[C@H](C(=O)[O-])C3)c12 ZINC000071753464 191023884 /nfs/dbraw/zinc/02/38/84/191023884.db2.gz XBAAKIGKSDUWSE-NSHDSACASA-N -1 1 317.349 0.084 50 0 DCAAMM CCOC(=O)c1nc[nH]c1SC[C@@H](NC(C)=O)C(=O)[O-] ZINC000005799567 181285348 /nfs/dbraw/zinc/28/53/48/181285348.db2.gz TWRSKEDRKXJNNV-SSDOTTSWSA-N -1 1 301.324 0.268 50 0 DCAAMM COc1cc(CNn2cn[n-]c2=S)ccc1OCC(N)=O ZINC000005910490 181296001 /nfs/dbraw/zinc/29/60/01/181296001.db2.gz YWPUFSVZYWJOQI-UHFFFAOYSA-N -1 1 309.351 0.557 50 0 DCAAMM Cc1nc(CN2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)[O-])C2)co1 ZINC000091914673 193125726 /nfs/dbraw/zinc/12/57/26/193125726.db2.gz RIAAGQLNJKVAAE-NHYWBVRUSA-N -1 1 322.365 0.483 50 0 DCAAMM CCOC(=O)COc1ccccc1/C=C1\NC(=S)[N-]C1=O ZINC000016667263 182056598 /nfs/dbraw/zinc/05/65/98/182056598.db2.gz SNJVQSXBPOZGEW-YFHOEESVSA-N -1 1 306.343 0.974 50 0 DCAAMM CNC(=O)c1c2c(sc1NC(=O)Cc1nn[n-]n1)CCCC2 ZINC000016750147 182060203 /nfs/dbraw/zinc/06/02/03/182060203.db2.gz JSGREIXTMHDIIR-UHFFFAOYSA-N -1 1 320.378 0.681 50 0 DCAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1 ZINC000011535507 395686719 /nfs/dbraw/zinc/68/67/19/395686719.db2.gz JNMJAFHVRFEEKN-UHFFFAOYSA-N -1 1 318.358 0.908 50 0 DCAAMM CCc1cc(=O)[n-]c(-n2nc(C3CC3)cc2NC(=O)COC)n1 ZINC000012124010 395687138 /nfs/dbraw/zinc/68/71/38/395687138.db2.gz IKOOLMPVCLALIT-UHFFFAOYSA-N -1 1 317.349 0.980 50 0 DCAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1CCNC(=O)C1 ZINC000012900291 395688128 /nfs/dbraw/zinc/68/81/28/395688128.db2.gz DKQSJHCPWOGQBA-UHFFFAOYSA-N -1 1 316.313 0.308 50 0 biogenic DCAAMM CCc1nccn1CCC(=O)N1Cc2[nH]cnc2C[C@@H]1C(=O)[O-] ZINC000096136675 395745666 /nfs/dbraw/zinc/74/56/66/395745666.db2.gz DEWCPQNSHVUIJP-GFCCVEGCSA-N -1 1 317.349 0.597 50 0 DCAAMM COc1coc(CN2Cc3[nH]cnc3C[C@@H]2C(=O)[O-])cc1=O ZINC000097636493 395759642 /nfs/dbraw/zinc/75/96/42/395759642.db2.gz CIHVLNPAEKHYNO-LLVKDONJSA-N -1 1 305.290 0.383 50 0 DCAAMM O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCCC1)c1cc(=O)[n-]o1 ZINC000222807125 395853296 /nfs/dbraw/zinc/85/32/96/395853296.db2.gz HVBXKBOKVFNFEA-GJQVQUKXSA-N -1 1 307.350 0.752 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)NCCn2cc(C)cn2)o1 ZINC000117815235 395855225 /nfs/dbraw/zinc/85/52/25/395855225.db2.gz IOJJOEVUVZMDRJ-UHFFFAOYSA-N -1 1 312.351 0.123 50 0 DCAAMM Cn1c([O-])c(C(=O)c2cnn(C(C)(C)C)c2)c(=O)n(C)c1=O ZINC000103502031 415620213 /nfs/dbraw/zinc/62/02/13/415620213.db2.gz MHQBGAGKECDRJR-UHFFFAOYSA-N -1 1 306.322 0.487 50 0 DCAAMM O=C(c1cn2ccsc2n1)N1CCC(c2nn[n-]n2)CC1 ZINC000299792024 416069358 /nfs/dbraw/zinc/06/93/58/416069358.db2.gz GKDMTJQTTWZSEZ-UHFFFAOYSA-N -1 1 303.351 0.929 50 0 DCAAMM COCCc1noc(C[N-]S(=O)(=O)c2c(C)n[nH]c2C)n1 ZINC000534576806 334287784 /nfs/dbraw/zinc/28/77/84/334287784.db2.gz ZTQXZZRIZAOZJR-UHFFFAOYSA-N -1 1 315.355 0.077 50 0 DCAAMM O=C([O-])CCN1CCN(CC(=O)NCC2CCCCC2)CC1 ZINC001529180540 1014513896 /nfs/dbraw/zinc/51/38/96/1014513896.db2.gz JWVNFISKNVSPNG-UHFFFAOYSA-N -1 1 311.426 0.775 50 0 DCAAMM CCN(CCn1cccn1)Cc1cnc(N(C)CC(=O)[O-])nc1 ZINC001506402812 1017256422 /nfs/dbraw/zinc/25/64/22/1017256422.db2.gz LZLOWJKWJWIOPJ-UHFFFAOYSA-N -1 1 318.381 0.716 50 0 DCAAMM Cn1nc(C(=O)NCC[N-]C(=O)C(F)(F)F)c2c1CCCC2 ZINC000071749585 191022096 /nfs/dbraw/zinc/02/20/96/191022096.db2.gz GJNWXGRDJJQNOM-UHFFFAOYSA-N -1 1 318.299 0.707 50 0 DCAAMM O=C(NCc1nn[n-]n1)c1cn(Cc2c(F)cccc2F)nn1 ZINC000072171290 191070178 /nfs/dbraw/zinc/07/01/78/191070178.db2.gz QFYLDKDGVPWEED-UHFFFAOYSA-N -1 1 320.263 0.048 50 0 DCAAMM COC(=O)[C@@]([O-])(NC(=O)COc1ccccc1)C(F)(F)F ZINC000004336755 181099304 /nfs/dbraw/zinc/09/93/04/181099304.db2.gz UAJHKYUUESQFND-NSHDSACASA-N -1 1 307.224 0.606 50 0 DCAAMM C[C@H](C(=O)[O-])N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000020180724 182194566 /nfs/dbraw/zinc/19/45/66/182194566.db2.gz AZLXDAABDDZPBH-SNVBAGLBSA-N -1 1 306.318 0.646 50 0 DCAAMM O=C(NCCCc1nn[n-]n1)c1cnc(-c2ccccn2)nc1 ZINC000426537788 257246763 /nfs/dbraw/zinc/24/67/63/257246763.db2.gz WIWXYQZNLDWNIT-UHFFFAOYSA-N -1 1 310.321 0.414 50 0 DCAAMM Cc1c(CC(=O)NC[C@H](C)O)c(=O)oc2cc(O)cc([O-])c12 ZINC000012892880 395688139 /nfs/dbraw/zinc/68/81/39/395688139.db2.gz BTBXRLAVEUKQLD-ZETCQYMHSA-N -1 1 307.302 0.552 50 0 biogenic DCAAMM O=C(c1ccco1)c1[nH][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000103540703 395774476 /nfs/dbraw/zinc/77/44/76/395774476.db2.gz VOKDMUBTCYKEKH-YPMHNXCESA-N -1 1 309.281 0.980 50 0 DCAAMM O=C(NCCc1nc([O-])cc(=O)[nH]1)[C@H]1CCc2ccccc2O1 ZINC000219870811 395847050 /nfs/dbraw/zinc/84/70/50/395847050.db2.gz KKNHLQYDFGBLNE-GFCCVEGCSA-N -1 1 315.329 0.940 50 0 DCAAMM C[C@H]1CCc2n[nH]c(C(=O)NCCn3[n-]c(=O)ccc3=O)c2C1 ZINC000067673301 396031158 /nfs/dbraw/zinc/03/11/58/396031158.db2.gz RBBJOMKFFMFIGG-VIFPVBQESA-N -1 1 317.349 0.227 50 0 DCAAMM CC(C)(C)c1onc(OC[P@](=O)([O-])O)c1C[C@@H]([NH3+])C(=O)[O-] ZINC000004475051 415131525 /nfs/dbraw/zinc/13/15/25/415131525.db2.gz AGSOOCUNMTYPSE-SSDOTTSWSA-N -1 1 322.254 0.441 50 0 aggregator,in-vitro DCAAMM Cn1cc(CN2CCC3(CC2)[C@H](C(=O)[O-])CC(=O)N3C)cn1 ZINC000095385495 415556631 /nfs/dbraw/zinc/55/66/31/415556631.db2.gz FCYFGTYIVOMOFZ-LBPRGKRZSA-N -1 1 306.366 0.318 50 0 DCAAMM CCc1cccc2c1N(C(C)=O)C(=O)/C2=C1\NC(=S)[N-]C1=O ZINC000102437080 415599551 /nfs/dbraw/zinc/59/95/51/415599551.db2.gz MNKWLXACZBGEAU-KHPPLWFESA-N -1 1 315.354 0.858 50 0 DCAAMM CN(C)c1nsc(N2C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C2)n1 ZINC000299793680 416069096 /nfs/dbraw/zinc/06/90/96/416069096.db2.gz HNOJHLBXDNYOBN-JGVFFNPUSA-N -1 1 323.382 0.417 50 0 DCAAMM CN(C)c1nsc(N2C[C@H](CC(=O)[O-])[C@H](c3cnn[nH]3)C2)n1 ZINC000299793680 416069100 /nfs/dbraw/zinc/06/91/00/416069100.db2.gz HNOJHLBXDNYOBN-JGVFFNPUSA-N -1 1 323.382 0.417 50 0 DCAAMM Cc1c(S(=O)(=O)[N-]C2CCCCC2)c(=O)n(C)c(=O)n1C ZINC000005055902 300988225 /nfs/dbraw/zinc/98/82/25/300988225.db2.gz ZJMCKANOWBVKQW-UHFFFAOYSA-N -1 1 315.395 0.003 50 0 DCAAMM CNC(=O)c1n[nH]nc1[N-]S(=O)(=O)c1ccc(C)c(C)c1 ZINC000874434546 665175149 /nfs/dbraw/zinc/17/51/49/665175149.db2.gz UMZILJSTULXDIG-UHFFFAOYSA-N -1 1 309.351 0.582 50 0 DCAAMM Cn1cc(C(=O)Nc2ccc(Oc3nnn[n-]3)cc2)ccc1=O ZINC000952978770 685601078 /nfs/dbraw/zinc/60/10/78/685601078.db2.gz RUPMDEQALSXVEI-UHFFFAOYSA-N -1 1 312.289 0.943 50 0 DCAAMM Cn1cc(C(=O)Nc2ccc(Oc3nn[n-]n3)cc2)ccc1=O ZINC000952978770 685601080 /nfs/dbraw/zinc/60/10/80/685601080.db2.gz RUPMDEQALSXVEI-UHFFFAOYSA-N -1 1 312.289 0.943 50 0 DCAAMM CCc1nc(N)nc(N2C[C@@H]3COCC[C@]3(C(=O)[O-])C2)c1C ZINC001772705628 1157843727 /nfs/dbraw/zinc/84/37/27/1157843727.db2.gz YZVDEXYPWIPTEI-BMIGLBTASA-N -1 1 306.366 0.857 50 0 DCAAMM O=C([O-])[C@]12C[C@@]1(C(=O)[O-])C[N@@H+](CC(=O)Nc1ccccc1)C2 ZINC001772705191 1157843825 /nfs/dbraw/zinc/84/38/25/1157843825.db2.gz XKYLONZIOQCYKJ-GASCZTMLSA-N -1 1 304.302 0.486 50 0 DCAAMM C[C@@H](Nc1ncc(F)c(N(C)C)n1)c1nc(CC(=O)[O-])n[nH]1 ZINC001772708814 1157846630 /nfs/dbraw/zinc/84/66/30/1157846630.db2.gz FMABDAZURMZZOS-ZCFIWIBFSA-N -1 1 309.305 0.600 50 0 DCAAMM C[C@@H](Nc1ncc(F)c(N(C)C)n1)c1nnc(CC(=O)[O-])[nH]1 ZINC001772708814 1157846642 /nfs/dbraw/zinc/84/66/42/1157846642.db2.gz FMABDAZURMZZOS-ZCFIWIBFSA-N -1 1 309.305 0.600 50 0 DCAAMM CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CCC[C@@H]1c1nn[n-]n1 ZINC000585087437 766274105 /nfs/dbraw/zinc/27/41/05/766274105.db2.gz HLOBKZDCDUPUDS-NXEZZACHSA-N -1 1 322.369 0.873 50 0 DCAAMM O=C([O-])[C@H]1Cc2nc[nH]c2CN1CC(=O)NCc1cccs1 ZINC000095497794 185374296 /nfs/dbraw/zinc/37/42/96/185374296.db2.gz VIBDCSJVJRFXDN-GFCCVEGCSA-N -1 1 320.374 0.599 50 0 DCAAMM O=C([O-])C1(n2ccnc2)CCN(c2ncnc3[nH]cnc32)CC1 ZINC000072409851 191154528 /nfs/dbraw/zinc/15/45/28/191154528.db2.gz PZYOFOQMZQBYFM-UHFFFAOYSA-N -1 1 313.321 0.630 50 0 DCAAMM COC[C@@H](O)CNC(=O)c1cnc(-c2ccccc2)[n-]c1=O ZINC000091680379 193090730 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COc1c(=O)[n-]c(=O)[nH]c1C(=O)N(C)Cc1ccc(Cl)cc1 ZINC000170089492 396094453 /nfs/dbraw/zinc/09/44/53/396094453.db2.gz FUBXYLIPSAKPFL-UHFFFAOYSA-N -1 1 323.736 0.997 50 0 DCAAMM CCc1cc(CN2C[C@H](CC(=O)[O-])[C@H](c3cn(C)nn3)C2)[nH]n1 ZINC000299790139 416068909 /nfs/dbraw/zinc/06/89/09/416068909.db2.gz AQTYBLWWUKBUNW-GXFFZTMASA-N -1 1 318.381 0.791 50 0 DCAAMM O=C(NCCc1noc([C@H]2CCCO2)n1)c1ncccc1[O-] ZINC000215597439 416327046 /nfs/dbraw/zinc/32/70/46/416327046.db2.gz JWWWOSLHRFQOTK-SNVBAGLBSA-N -1 1 304.306 0.994 50 0 DCAAMM C[C@]1(c2ccccc2)CN(C(=O)CCc2nn[n-]n2)CCO1 ZINC000585131960 416519704 /nfs/dbraw/zinc/51/97/04/416519704.db2.gz KQPJUPAFZPVIRM-OAHLLOKOSA-N -1 1 301.350 0.907 50 0 DCAAMM CNC(=O)c1n[nH]nc1[N-]S(=O)(=O)c1ccc(C)cc1C ZINC000874434432 665175164 /nfs/dbraw/zinc/17/51/64/665175164.db2.gz NWQUVMAHLUUYOS-UHFFFAOYSA-N -1 1 309.351 0.582 50 0 DCAAMM Cc1noc(-c2ccc(S(=O)(=O)[N-]C(CO)CO)o2)c1C ZINC001506420766 941813948 /nfs/dbraw/zinc/81/39/48/941813948.db2.gz 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Cc1cc(NCCc2n[nH]c(=O)[n-]2)nc(N2CCCCC2)n1 ZINC000067672994 396031101 /nfs/dbraw/zinc/03/11/01/396031101.db2.gz GHZZAVHMYXMSQE-UHFFFAOYSA-N -1 1 303.370 0.841 50 0 DCAAMM O=c1[n-]nc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1 ZINC000071857353 396118829 /nfs/dbraw/zinc/11/88/29/396118829.db2.gz OXBODVLMJXEUGD-LBPRGKRZSA-N -1 1 323.374 0.724 50 0 DCAAMM CCOCC(=O)Nc1cc(C)nn1-c1nc2c(c(=O)[n-]1)CCC2 ZINC000007422496 415141245 /nfs/dbraw/zinc/14/12/45/415141245.db2.gz OPAZFWRRARUBBQ-UHFFFAOYSA-N -1 1 317.349 0.728 50 0 DCAAMM Cc1c(CN2CCC3(CC2)[C@H](C(=O)[O-])CC(=O)N3C)cnn1C ZINC000095370935 415555028 /nfs/dbraw/zinc/55/50/28/415555028.db2.gz UUPVPIUYUJWGFO-ZDUSSCGKSA-N -1 1 320.393 0.626 50 0 DCAAMM CCCc1cc(C(=O)N2CCC(c3nn[n-]n3)CC2)n(C)n1 ZINC000244691648 416330969 /nfs/dbraw/zinc/33/09/69/416330969.db2.gz JGPKFLVHAFYTLZ-UHFFFAOYSA-N -1 1 303.370 0.906 50 0 DCAAMM C[C@H](NC(=O)c1ccc(N(C)CCO)cc1)c1nc(=O)[n-][nH]1 ZINC000215700996 545937326 /nfs/dbraw/zinc/93/73/26/545937326.db2.gz 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O=c1[nH]cc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)c(=O)[nH]1 ZINC000004479993 181113009 /nfs/dbraw/zinc/11/30/09/181113009.db2.gz HZRDAUSJGWLTTB-UHFFFAOYSA-N -1 1 303.246 0.142 50 0 DCAAMM Cc1ccc(S(=O)(=O)N[C@H](Cc2cnc[nH]2)C(=O)[O-])cc1 ZINC000004992576 181186388 /nfs/dbraw/zinc/18/63/88/181186388.db2.gz VZPHXKVSMQQSEI-GFCCVEGCSA-N -1 1 309.347 0.692 50 0 DCAAMM O=C(Nc1n[n-]c(C(F)(F)F)n1)[C@H]1CC(=O)N(C2CC2)C1 ZINC000065434093 184343962 /nfs/dbraw/zinc/34/39/62/184343962.db2.gz VUUOOSVZSOSMRK-YFKPBYRVSA-N -1 1 303.244 0.773 50 0 DCAAMM Cn1cnc(S(=O)(=O)[N-][C@@H]2CCCCNC2=O)c1Cl ZINC000037989549 395730301 /nfs/dbraw/zinc/73/03/01/395730301.db2.gz KVMDRMFAMCZVME-SSDOTTSWSA-N -1 1 306.775 0.021 50 0 DCAAMM C[C@H](CN1CCOCC1)[N-]S(=O)(=O)c1ncn(C)c1Cl ZINC000037990611 395730511 /nfs/dbraw/zinc/73/05/11/395730511.db2.gz HNRFERZWSJUCFQ-SECBINFHSA-N -1 1 322.818 0.073 50 0 DCAAMM COc1ccc(CN2CC[N@@H+](C)[C@@H](C(=O)[O-])C2)cc1C(=O)[O-] ZINC000067894153 396037697 /nfs/dbraw/zinc/03/76/97/396037697.db2.gz 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/nfs/dbraw/zinc/21/06/37/181210637.db2.gz DTLWFKCXWSOPJO-UHFFFAOYSA-N -1 1 311.285 0.643 50 0 DCAAMM CCCn1ncc(C(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)[O-])c1C ZINC000096151915 284132912 /nfs/dbraw/zinc/13/29/12/284132912.db2.gz BPPJQOIAFUMEHM-CYBMUJFWSA-N -1 1 317.349 0.976 50 0 DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccccc1Cl ZINC000020489220 182223648 /nfs/dbraw/zinc/22/36/48/182223648.db2.gz BMSWDKHBWATNKS-UHFFFAOYSA-N -1 1 315.738 0.826 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)NCCOc2ccccc2)o1 ZINC000024625069 182385140 /nfs/dbraw/zinc/38/51/40/182385140.db2.gz KPRIKVOPPXTULF-UHFFFAOYSA-N -1 1 324.358 0.997 50 0 DCAAMM Cc1csc2nc([O-])c(C(=O)NC[C@@H]3CCCO3)c(=O)n12 ZINC000010166700 395685994 /nfs/dbraw/zinc/68/59/94/395685994.db2.gz AOEQRVNQVFBSRA-QMMMGPOBSA-N -1 1 309.347 0.679 50 0 DCAAMM NC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000012629557 395687931 /nfs/dbraw/zinc/68/79/31/395687931.db2.gz JOZYLOZHDKHSLB-UHFFFAOYSA-N -1 1 319.346 0.182 50 0 DCAAMM Cn1cnc(S(=O)(=O)[N-]CCCN2CCCC2=O)c1Cl ZINC000027967705 395695507 /nfs/dbraw/zinc/69/55/07/395695507.db2.gz JVYBLHGIWIPGNV-UHFFFAOYSA-N -1 1 320.802 0.364 50 0 DCAAMM CCOC(=O)Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1ccsc1 ZINC000253471103 396028565 /nfs/dbraw/zinc/02/85/65/396028565.db2.gz LNXPRJNCQQCCOP-VIFPVBQESA-N -1 1 323.374 0.877 50 0 DCAAMM COc1ccc(C(=O)N2CCN([C@@H](C)C(=O)[O-])CC2)cc1OC ZINC000265267577 415126491 /nfs/dbraw/zinc/12/64/91/415126491.db2.gz SJEYVPTXOHQLSY-NSHDSACASA-N -1 1 322.361 0.935 50 0 DCAAMM CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(CC)cc(=O)[n-]1 ZINC000007419419 415140228 /nfs/dbraw/zinc/14/02/28/415140228.db2.gz IOSIIXKIUUHQFR-UHFFFAOYSA-N -1 1 319.321 0.328 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)o1 ZINC000027907444 415173795 /nfs/dbraw/zinc/17/37/95/415173795.db2.gz IPUYFUNCGLMOER-RKDXNWHRSA-N -1 1 302.352 0.485 50 0 DCAAMM C[C@H](C[N-]S(=O)(=O)c1cc(F)ccc1F)N1CCOCC1 ZINC000046303460 415259142 /nfs/dbraw/zinc/25/91/42/415259142.db2.gz NMGTXZMCDUNUKK-SNVBAGLBSA-N -1 1 320.361 0.964 50 0 DCAAMM C[C@@H](CN(C)C(=O)[C@H]1Cc2cccc(F)c2O1)c1nn[n-]n1 ZINC000124579260 415853275 /nfs/dbraw/zinc/85/32/75/415853275.db2.gz GHXBRNYUWTXQJI-GZMMTYOYSA-N -1 1 305.313 0.904 50 0 DCAAMM C[C@@H]1C(=O)N(CC(=O)[O-])CCN1Cc1cc(C(C)(C)C)[nH]n1 ZINC000534588886 334293125 /nfs/dbraw/zinc/29/31/25/334293125.db2.gz FHBLRARFNKYPRH-SNVBAGLBSA-N -1 1 308.382 0.825 50 0 DCAAMM C[C@H]1C(=O)N(CC(=O)[O-])CCN1Cc1cc(C(C)(C)C)[nH]n1 ZINC000534588877 334293225 /nfs/dbraw/zinc/29/32/25/334293225.db2.gz FHBLRARFNKYPRH-JTQLQIEISA-N -1 1 308.382 0.825 50 0 DCAAMM CC(C)[C@H](NC(=O)c1cnc2nc[n-]n2c1=O)c1nccn1C ZINC000534651658 334312198 /nfs/dbraw/zinc/31/21/98/334312198.db2.gz KJYWBKXIFOUJEH-JTQLQIEISA-N -1 1 315.337 0.278 50 0 DCAAMM COC[C@H](c1ccccn1)N(C)C(=O)Cc1cc(=O)[n-][nH]c1=O ZINC001529119753 1014498932 /nfs/dbraw/zinc/49/89/32/1014498932.db2.gz LBSNTTDUQGDICU-GFCCVEGCSA-N -1 1 318.333 0.671 50 0 DCAAMM O=C(CSc1nc(C(F)(F)F)cc(=O)[n-]1)N1CCOCC1 ZINC000005155050 181211327 /nfs/dbraw/zinc/21/13/27/181211327.db2.gz LGSSKMMBYNLBGX-UHFFFAOYSA-N -1 1 323.296 0.740 50 0 DCAAMM COc1ccc(N2CCCS2(=O)=O)cc1[N-]S(C)(=O)=O ZINC000005328963 181230250 /nfs/dbraw/zinc/23/02/50/181230250.db2.gz AGCRICRMJVWPPE-UHFFFAOYSA-N -1 1 320.392 0.607 50 0 DCAAMM COc1ccccc1CNC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000015910250 182023848 /nfs/dbraw/zinc/02/38/48/182023848.db2.gz XILLDJFNMISBBM-UHFFFAOYSA-N -1 1 320.374 0.769 50 0 DCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)CN1Cc2ccccc2C1 ZINC000426518323 257247629 /nfs/dbraw/zinc/24/76/29/257247629.db2.gz MHUBXEUVKAEHQJ-AWEZNQCLSA-N -1 1 314.345 0.537 50 0 DCAAMM Nc1nc2c(c(=O)[n-]1)[C@H](c1ccc3c(c1)OCO3)CC(=O)N2 ZINC000009318136 395685292 /nfs/dbraw/zinc/68/52/92/395685292.db2.gz VGKORTWRSRSTNW-ZETCQYMHSA-N -1 1 300.274 0.555 50 0 DCAAMM CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(=O)[n-]1 ZINC000085696822 395701426 /nfs/dbraw/zinc/70/14/26/395701426.db2.gz YFZMZEZHRSHKCL-UHFFFAOYSA-N -1 1 310.335 0.976 50 0 DCAAMM CN(C)C(=O)CCc1ccccc1NC(=O)NCc1nn[n-]n1 ZINC000096165087 395746520 /nfs/dbraw/zinc/74/65/20/395746520.db2.gz JGDWXSRBGMXSJK-UHFFFAOYSA-N -1 1 317.353 0.542 50 0 DCAAMM C[NH2+]C[C@H]1CCCN1C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000237259067 395908632 /nfs/dbraw/zinc/90/86/32/395908632.db2.gz ATARVASUZCGFGC-SECBINFHSA-N -1 1 317.349 0.156 50 0 DCAAMM CCCN1C[C@H](NC(=O)c2nc3ccccc3c(=O)[n-]2)CC1=O ZINC000067446819 396026476 /nfs/dbraw/zinc/02/64/76/396026476.db2.gz DMVMWWRZWYJWAU-SNVBAGLBSA-N -1 1 314.345 0.664 50 0 DCAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)N1CCOCC1 ZINC000048298497 415288517 /nfs/dbraw/zinc/28/85/17/415288517.db2.gz LJQJJCKFJPICNN-UHFFFAOYSA-N -1 1 314.345 0.542 50 0 DCAAMM Cc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=NN2)s1 ZINC000101763740 415596514 /nfs/dbraw/zinc/59/65/14/415596514.db2.gz ULNQOJFOARLACH-SSDOTTSWSA-N -1 1 306.347 0.588 50 0 DCAAMM Cc1[nH+]c(N)nc(N2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c1Cl ZINC001704313259 1179969668 /nfs/dbraw/zinc/96/96/68/1179969668.db2.gz HURGRNNPHZNPIC-TXEJJXNPSA-N -1 1 312.713 0.386 50 0 DCAAMM COc1ccc(O)cc1C[N@H+]1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001704326254 1179974058 /nfs/dbraw/zinc/97/40/58/1179974058.db2.gz ZJCRQYVDDGVLLC-GASCZTMLSA-N -1 1 307.302 0.762 50 0 DCAAMM Cc1ccc(C(=O)N[C@@H](C)c2nn[n-]n2)cc1N1CCNC1=O ZINC000091665086 193088175 /nfs/dbraw/zinc/08/81/75/193088175.db2.gz ICRDFNFZXALDMR-VIFPVBQESA-N -1 1 315.337 0.529 50 0 DCAAMM Nc1cc(=O)[n-]c(SCC(=O)NCCc2ccccc2)n1 ZINC000018152722 182095330 /nfs/dbraw/zinc/09/53/30/182095330.db2.gz CQRZQNZQODSBCZ-UHFFFAOYSA-N -1 1 304.375 0.803 50 0 DCAAMM [NH2+]=C(NS(=O)(=O)c1ccc(Cl)s1)N1CCOCC1 ZINC000020857041 182249217 /nfs/dbraw/zinc/24/92/17/182249217.db2.gz DOQPSRYAPNZGTO-UHFFFAOYSA-N -1 1 309.800 0.947 50 0 DCAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)Nc1cnn(C)c1 ZINC000105826350 194137582 /nfs/dbraw/zinc/13/75/82/194137582.db2.gz AAKWKJMUTYZWDQ-UHFFFAOYSA-N -1 1 301.310 0.443 50 0 DCAAMM CC(C)(NC(=O)c1cccs1)C(=O)NCCCc1nn[n-]n1 ZINC000065423997 184341944 /nfs/dbraw/zinc/34/19/44/184341944.db2.gz QUQYPNWTXIOJLG-UHFFFAOYSA-N -1 1 322.394 0.519 50 0 DCAAMM COCCN(CC(=O)[O-])C(=O)c1ccc(-c2nnc[nH]2)cc1 ZINC000426535726 257246967 /nfs/dbraw/zinc/24/69/67/257246967.db2.gz VPOJOKOHVPCEKL-UHFFFAOYSA-N -1 1 304.306 0.645 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](C)Cn2cccn2)o1 ZINC000031402659 395706689 /nfs/dbraw/zinc/70/66/89/395706689.db2.gz CZHWSQGEERQHDN-VIFPVBQESA-N -1 1 312.351 0.203 50 0 DCAAMM C[C@H](O)C(=O)N1CCc2c(nc(-c3ccncc3)[n-]c2=O)C1 ZINC000071775747 396114098 /nfs/dbraw/zinc/11/40/98/396114098.db2.gz GQEXTVPPVFYWFX-VIFPVBQESA-N -1 1 300.318 0.097 50 0 DCAAMM O=C([O-])[C@@H]1CN(C(=O)CCc2ccc3c(c2)OCO3)CCN1 ZINC000071757263 396114363 /nfs/dbraw/zinc/11/43/63/396114363.db2.gz XEGXXMWBLOWYCM-NSHDSACASA-N -1 1 306.318 0.233 50 0 DCAAMM Cc1cc(=O)[n-]c(SCc2nc3ccccc3c(=O)n2N)n1 ZINC000072332320 396131816 /nfs/dbraw/zinc/13/18/16/396131816.db2.gz ICLHRDOJECVFPJ-UHFFFAOYSA-N -1 1 315.358 0.794 50 0 DCAAMM CNC(=O)CCNC(=O)CCc1c(C)nc2cc(=O)[n-]n2c1C ZINC000069486933 396080494 /nfs/dbraw/zinc/08/04/94/396080494.db2.gz NQAYKFNWFPOVNX-UHFFFAOYSA-N -1 1 319.365 0.237 50 0 DCAAMM C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2nnn[n-]2)C1=O ZINC000069535184 396082065 /nfs/dbraw/zinc/08/20/65/396082065.db2.gz XLGNYNLUIJROFN-QMMMGPOBSA-N -1 1 302.294 0.342 50 0 DCAAMM C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2nn[n-]n2)C1=O ZINC000069535184 396082067 /nfs/dbraw/zinc/08/20/67/396082067.db2.gz XLGNYNLUIJROFN-QMMMGPOBSA-N -1 1 302.294 0.342 50 0 DCAAMM Cc1cnc(C(=O)N2CCN(c3cnn(C)c3)C(=O)C2)c([O-])c1 ZINC000332436309 415399494 /nfs/dbraw/zinc/39/94/94/415399494.db2.gz GUMYHNHZZCSXTC-UHFFFAOYSA-N -1 1 315.333 0.318 50 0 DCAAMM COCCn1ccc2c1cccc2OCC(=O)Nc1nnn[n-]1 ZINC000263588250 416338438 /nfs/dbraw/zinc/33/84/38/416338438.db2.gz QUXXSVRZAYQRDU-UHFFFAOYSA-N -1 1 316.321 0.818 50 0 DCAAMM COCCn1ccc2c1cccc2OCC(=O)Nc1nn[n-]n1 ZINC000263588250 416338439 /nfs/dbraw/zinc/33/84/39/416338439.db2.gz QUXXSVRZAYQRDU-UHFFFAOYSA-N -1 1 316.321 0.818 50 0 DCAAMM Cc1cccc(OCC(=O)N2CCN(CC(=O)[O-])CC2)c1C ZINC000299744901 229384502 /nfs/dbraw/zinc/38/45/02/229384502.db2.gz VILXWZKRRDXXMW-UHFFFAOYSA-N -1 1 306.362 0.911 50 0 DCAAMM C[C@@H]1C(=O)N2CCC[C@H]2CN1C(=O)c1cnc(C2CC2)[n-]c1=O ZINC001772711553 1157849182 /nfs/dbraw/zinc/84/91/82/1157849182.db2.gz VFHZOMNRHSUUAO-KOLCDFICSA-N -1 1 316.361 0.895 50 0 DCAAMM Cc1cc(C[C@@H]2CN(Cc3c[nH]nc3C(=O)[O-])C[C@@H]2O)on1 ZINC001529125972 1014500444 /nfs/dbraw/zinc/50/04/44/1014500444.db2.gz GIBVCMOGBPPRJU-SKDRFNHKSA-N -1 1 306.322 0.440 50 0 DCAAMM CCC[C@H](NC(=O)Cn1c2ccccc2[nH]c1=O)c1nn[n-]n1 ZINC000089949607 185271157 /nfs/dbraw/zinc/27/11/57/185271157.db2.gz SQNCCRITWAJAFU-JTQLQIEISA-N -1 1 315.337 0.500 50 0 DCAAMM Cc1cc(C(=O)N2CCC(C(=O)[O-])(n3ccnc3C)CC2)n[nH]1 ZINC000072422973 191158515 /nfs/dbraw/zinc/15/85/15/191158515.db2.gz QSSHQMFNNJWEGB-UHFFFAOYSA-N -1 1 317.349 0.939 50 0 DCAAMM O=C([O-])[C@@]12CNC(=O)[C@@H]1CN(Cc1nc3ccccc3[nH]1)C2 ZINC000072429000 191161251 /nfs/dbraw/zinc/16/12/51/191161251.db2.gz MTXAQFYGDKQAKD-BJOHPYRUSA-N -1 1 300.318 0.196 50 0 DCAAMM COc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2nncs2)n1 ZINC000004999477 181188323 /nfs/dbraw/zinc/18/83/23/181188323.db2.gz LEZGLLSBFUHSAQ-YFKPBYRVSA-N -1 1 313.364 0.749 50 0 DCAAMM O=C(CSc1nc2[nH]cnc2c(=O)[n-]1)NC[C@H]1CCCO1 ZINC000021807789 182292017 /nfs/dbraw/zinc/29/20/17/182292017.db2.gz FHMVWQXOLRWZRI-SSDOTTSWSA-N -1 1 309.351 0.446 50 0 DCAAMM O=C([O-])CNC(=O)N1CCN([C@H]2CCc3ccccc3C2)CC1 ZINC000426485592 257249234 /nfs/dbraw/zinc/24/92/34/257249234.db2.gz KHEKCAWWCGONPJ-HNNXBMFYSA-N -1 1 317.389 0.956 50 0 DCAAMM Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NC[C@H](O)CO ZINC000008764980 395684850 /nfs/dbraw/zinc/68/48/50/395684850.db2.gz RQTLWWXXFXUQSF-NSHDSACASA-N -1 1 321.329 0.209 50 0 biogenic DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000000224224 395680115 /nfs/dbraw/zinc/68/01/15/395680115.db2.gz UELNDWUOZKIWMY-UHFFFAOYSA-N -1 1 315.738 0.826 50 0 DCAAMM CSCc1noc(CN2Cc3[nH]cnc3C[C@H]2C(=O)[O-])n1 ZINC000097634980 395759323 /nfs/dbraw/zinc/75/93/23/395759323.db2.gz FQHCGCTUYAJDIV-VIFPVBQESA-N -1 1 309.351 0.667 50 0 DCAAMM CC[C@@H](C)[C@H](CO)NC(=O)CCc1c(C)nc2[n-]cnn2c1=O ZINC000230275126 395880063 /nfs/dbraw/zinc/88/00/63/395880063.db2.gz JWTSTCHMGGLVRT-SKDRFNHKSA-N -1 1 321.381 0.182 50 0 DCAAMM O=C(Cc1cnc2[n-]cnn2c1=O)N[C@@H](CO)c1ccccc1 ZINC000230273442 395880168 /nfs/dbraw/zinc/88/01/68/395880168.db2.gz IAPLIJLYRSODOD-LBPRGKRZSA-N -1 1 313.317 0.222 50 0 DCAAMM CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)nc2[n-]cnn2c1=O ZINC000252538768 396022904 /nfs/dbraw/zinc/02/29/04/396022904.db2.gz NHOTUDZRAPVMNX-BXKDBHETSA-N -1 1 321.381 0.594 50 0 DCAAMM Cc1cc2c(cc1C(=O)N1CCN[C@@H](C(=O)[O-])C1)OCCO2 ZINC000071419254 396113773 /nfs/dbraw/zinc/11/37/73/396113773.db2.gz MUYKDHATUJUFPC-LLVKDONJSA-N -1 1 306.318 0.265 50 0 DCAAMM O=C([O-])CN1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1 ZINC000238159189 416329873 /nfs/dbraw/zinc/32/98/73/416329873.db2.gz DMIDLNSMYPTPAH-LLVKDONJSA-N -1 1 316.354 0.653 50 0 DCAAMM CCO[C@H]1COC[C@@H]1NC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000534640762 334311109 /nfs/dbraw/zinc/31/11/09/334311109.db2.gz HCMUKTFNOPDYPA-RYUDHWBXSA-N -1 1 303.318 0.457 50 0 DCAAMM Cc1nn(C)c(C)c1CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000320542936 662095530 /nfs/dbraw/zinc/09/55/30/662095530.db2.gz BWCKPVCFZQLQCB-ZDUSSCGKSA-N -1 1 319.365 0.505 50 0 DCAAMM O=C([O-])[C@@]1(CC2CC2)CN(c2ncnc3[nH]cnc32)CC[C@@H]1O ZINC001704339513 1179979316 /nfs/dbraw/zinc/97/93/16/1179979316.db2.gz KEPIRSTXQBPWMW-BONVTDFDSA-N -1 1 317.349 0.795 50 0 DCAAMM O=C([O-])[C@@H]1CN(C(=O)C2CCN(Cc3ccco3)CC2)CCO1 ZINC001506430431 1017272064 /nfs/dbraw/zinc/27/20/64/1017272064.db2.gz AYWDEBKPLYLQPN-AWEZNQCLSA-N -1 1 322.361 0.804 50 0 DCAAMM Cn1c(=O)cc(C(=O)N2CCN[C@@H](C(=O)[O-])C2)c2ccccc21 ZINC000071707855 191011509 /nfs/dbraw/zinc/01/15/09/191011509.db2.gz WKIBZMFFMWFXFV-GFCCVEGCSA-N -1 1 315.329 0.037 50 0 DCAAMM O=C(Nc1nnn[n-]1)[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1 ZINC000253412517 186310020 /nfs/dbraw/zinc/31/00/20/186310020.db2.gz RFZBWYGNCUWQJS-SECBINFHSA-N -1 1 304.285 0.326 50 0 DCAAMM O=C(Nc1nn[n-]n1)[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1 ZINC000253412517 186310022 /nfs/dbraw/zinc/31/00/22/186310022.db2.gz RFZBWYGNCUWQJS-SECBINFHSA-N -1 1 304.285 0.326 50 0 DCAAMM CCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[n-]c2=O)cc1 ZINC000004006290 181061413 /nfs/dbraw/zinc/06/14/13/181061413.db2.gz JYXNKDQEQDBBMR-UHFFFAOYSA-N -1 1 314.294 0.724 50 0 DCAAMM O=C(Cc1ccc(-n2cnnn2)cc1)[N-]O[C@@H]1CCCCO1 ZINC000058390643 184111107 /nfs/dbraw/zinc/11/11/07/184111107.db2.gz RWEWJZAZZUDWQN-CQSZACIVSA-N -1 1 303.322 0.779 50 0 DCAAMM Nc1nc2c(c(=O)[n-]1)[C@@H](c1ccc3c(c1)OCO3)CC(=O)N2 ZINC000009318137 395685313 /nfs/dbraw/zinc/68/53/13/395685313.db2.gz VGKORTWRSRSTNW-SSDOTTSWSA-N -1 1 300.274 0.555 50 0 DCAAMM CS(=O)(=O)c1n[n-]c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)n1 ZINC000069513151 396081041 /nfs/dbraw/zinc/08/10/41/396081041.db2.gz UGLQUNRRGYXODT-NXEZZACHSA-N -1 1 306.347 0.950 50 0 DCAAMM CS(=O)(=O)c1nnc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)[n-]1 ZINC000069513151 396081045 /nfs/dbraw/zinc/08/10/45/396081045.db2.gz UGLQUNRRGYXODT-NXEZZACHSA-N -1 1 306.347 0.950 50 0 DCAAMM COc1cccc(CCC(=O)Nc2nc(S(C)(=O)=O)n[n-]2)c1 ZINC000069533871 396082013 /nfs/dbraw/zinc/08/20/13/396082013.db2.gz IUDJUPYYEVUOMX-UHFFFAOYSA-N -1 1 324.362 0.788 50 0 DCAAMM COc1cccc(CCC(=O)Nc2nnc(S(C)(=O)=O)[n-]2)c1 ZINC000069533871 396082015 /nfs/dbraw/zinc/08/20/15/396082015.db2.gz IUDJUPYYEVUOMX-UHFFFAOYSA-N -1 1 324.362 0.788 50 0 DCAAMM COCCC[C@]1(C(=O)[O-])CCCN(CCS(C)(=O)=O)C1 ZINC000091713919 292384393 /nfs/dbraw/zinc/38/43/93/292384393.db2.gz IUANLKFLMKJDTD-CYBMUJFWSA-N -1 1 307.412 0.624 50 0 DCAAMM CC(C)(NC(=O)c1cnc(-c2ncccn2)s1)c1nn[n-]n1 ZINC000354790912 415820796 /nfs/dbraw/zinc/82/07/96/415820796.db2.gz UYCHNOPULGNLHX-UHFFFAOYSA-N -1 1 316.350 0.778 50 0 DCAAMM Cc1cc(=O)[n-]c(SCC(=O)NCCc2ccnn2C)n1 ZINC000215651729 416327262 /nfs/dbraw/zinc/32/72/62/416327262.db2.gz MAJMYPBTVVDTRL-UHFFFAOYSA-N -1 1 307.379 0.263 50 0 DCAAMM Cc1cc(CS(=O)(=O)[N-][C@@H]2Cc3ccccc3NC2=O)no1 ZINC000528540041 417356278 /nfs/dbraw/zinc/35/62/78/417356278.db2.gz BUJZCHSNZYNITL-CYBMUJFWSA-N -1 1 321.358 0.966 50 0 DCAAMM CCn1cc(C(=O)N2C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C2)cn1 ZINC000299785920 229439336 /nfs/dbraw/zinc/43/93/36/229439336.db2.gz LAXIJTSNLAXIFS-GXSJLCMTSA-N -1 1 318.337 0.352 50 0 DCAAMM CCn1cc(C(=O)N2C[C@H](CC(=O)[O-])[C@H](c3cnn[nH]3)C2)cn1 ZINC000299785920 229439342 /nfs/dbraw/zinc/43/93/42/229439342.db2.gz LAXIJTSNLAXIFS-GXSJLCMTSA-N -1 1 318.337 0.352 50 0 DCAAMM CN1CCN(C(=O)Cc2c[nH]c3ccccc23)C[C@@H]1C(=O)[O-] ZINC000067833901 685071223 /nfs/dbraw/zinc/07/12/23/685071223.db2.gz FRHVSBONFUQOAE-CQSZACIVSA-N -1 1 301.346 0.938 50 0 DCAAMM O=C(c1cncc([O-])c1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1 ZINC001704340045 1179979427 /nfs/dbraw/zinc/97/94/27/1179979427.db2.gz DWIGGLUDKOTOCX-BXUZGUMPSA-N -1 1 300.318 0.253 50 0 DCAAMM O=C([O-])[C@H]1Cc2nc[nH]c2CN1C(=O)Cc1ccc(O)c(F)c1 ZINC000095498691 185374484 /nfs/dbraw/zinc/37/44/84/185374484.db2.gz HEFMSGZIENBJFG-GFCCVEGCSA-N -1 1 319.292 0.835 50 0 DCAAMM O=C([O-])CC[C@@H]1CN(Cc2ncc[nH]2)CC[C@@H]1N1CCOCC1 ZINC000091694464 304060741 /nfs/dbraw/zinc/06/07/41/304060741.db2.gz RAWBPWANDLEDTE-KGLIPLIRSA-N -1 1 322.409 0.797 50 0 DCAAMM O=C(c1cnc(COc2ccccc2)[n-]c1=O)N1CCOCC1 ZINC000091390693 193049297 /nfs/dbraw/zinc/04/92/97/193049297.db2.gz ORQHHVXOJBMYQM-UHFFFAOYSA-N -1 1 315.329 0.821 50 0 DCAAMM CC[C@H](C)[C@H](CO)NC(=O)CCc1c(C)nc2[n-]cnn2c1=O ZINC000252538770 202864859 /nfs/dbraw/zinc/86/48/59/202864859.db2.gz NHOTUDZRAPVMNX-CABZTGNLSA-N -1 1 321.381 0.594 50 0 DCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000002577174 304171813 /nfs/dbraw/zinc/17/18/13/304171813.db2.gz MMZUYMRACDCOMP-FVQWSSJJSA-N -1 1 301.302 0.213 50 0 DCAAMM CC(C)C(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000022471109 182322783 /nfs/dbraw/zinc/32/27/83/182322783.db2.gz LYSCEYBCTGUGGM-UHFFFAOYSA-N -1 1 316.361 0.815 50 0 biogenic DCAAMM CCCn1c(=O)[nH]c([O-])c([C@@H]2OC(=O)c3ccccc32)c1=O ZINC000008972322 395685101 /nfs/dbraw/zinc/68/51/01/395685101.db2.gz JIABVBXGCMGDEG-LLVKDONJSA-N -1 1 302.286 0.912 50 0 DCAAMM CC[C@H]1CN(C(=O)c2ccc(S(=O)(=O)[N-]C)o2)CCO1 ZINC000030600682 395703490 /nfs/dbraw/zinc/70/34/90/395703490.db2.gz ZJXUJCGTBLJYFU-VIFPVBQESA-N -1 1 302.352 0.439 50 0 DCAAMM O=c1[nH]cc(S(=O)(=O)[N-][C@H]2CCCc3ccccc32)c(=O)[nH]1 ZINC000033327135 395716902 /nfs/dbraw/zinc/71/69/02/395716902.db2.gz PLPQKEAQPMQDSE-NSHDSACASA-N -1 1 321.358 0.831 50 0 DCAAMM COCc1nc([C@H]2C[C@@H](NC(=O)c3ncoc3C)C2)cc(=O)[n-]1 ZINC000223853822 395856632 /nfs/dbraw/zinc/85/66/32/395856632.db2.gz NMDXFSRMHBVLIL-MGCOHNPYSA-N -1 1 318.333 0.889 50 0 DCAAMM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@](C)(CO)S(=O)(=O)[O-] ZINC000140711454 395956536 /nfs/dbraw/zinc/95/65/36/395956536.db2.gz WCLOHCKSKIDBJY-WCQYABFASA-N -1 1 312.347 0.664 50 0 DCAAMM CN1CCN(C(=O)c2[nH]cnc2-c2ccccc2)C[C@@H]1C(=O)[O-] ZINC000067805410 396033893 /nfs/dbraw/zinc/03/38/93/396033893.db2.gz ZCDKLKBWZBAOLW-GFCCVEGCSA-N -1 1 314.345 0.918 50 0 DCAAMM Cc1cccc(CN2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])n1 ZINC000095358184 415555508 /nfs/dbraw/zinc/55/55/08/415555508.db2.gz MPXYBHLYBIWRRE-ZDUSSCGKSA-N -1 1 303.362 0.945 50 0 DCAAMM Cc1[n-][nH]c(=O)c1CC(=O)N[C@H]1CCCN(c2ncccn2)C1 ZINC000299783866 416067197 /nfs/dbraw/zinc/06/71/97/416067197.db2.gz GZCMGXSMVUNNIO-NSHDSACASA-N -1 1 316.365 0.129 50 0 DCAAMM O=C([O-])[C@@H]1CCCN(CC(=O)NCCOc2ccccc2)C1 ZINC000237945651 416329086 /nfs/dbraw/zinc/32/90/86/416329086.db2.gz VTNSLJHFCXXXSE-CYBMUJFWSA-N -1 1 306.362 0.978 50 0 DCAAMM COc1ccc(CN2CC(C(=O)[O-])C2)cc1Cn1cncn1 ZINC000244817173 416331168 /nfs/dbraw/zinc/33/11/68/416331168.db2.gz SVLYSLGEQSSNCC-UHFFFAOYSA-N -1 1 302.334 0.851 50 0 DCAAMM O=C([O-])COc1ccc(C[N@@H+]2CCC[C@@](O)(CO)CC2)cc1 ZINC000215954090 545938665 /nfs/dbraw/zinc/93/86/65/545938665.db2.gz XALTWITZZUGQFM-INIZCTEOSA-N -1 1 309.362 0.859 50 0 DCAAMM CNC(=O)c1noc(-c2nc3c([n-]2)C(=O)NCC(C)(C)C3)n1 ZINC000065406933 685063861 /nfs/dbraw/zinc/06/38/61/685063861.db2.gz JJWARFDXYBYKOX-UHFFFAOYSA-N -1 1 304.310 0.131 50 0 DCAAMM CCN1CCN(CC(=O)N2CCC[C@@H](CCC(=O)[O-])C2)CC1 ZINC001506412332 1017260908 /nfs/dbraw/zinc/26/09/08/1017260908.db2.gz BHOZVBIAYZKOBR-AWEZNQCLSA-N -1 1 311.426 0.727 50 0 DCAAMM COc1cccc(CO[C@@H](C)C(=O)N(C)Cc2nn[n-]n2)c1 ZINC000078914745 185128252 /nfs/dbraw/zinc/12/82/52/185128252.db2.gz BJWLYOAWQRDRLW-JTQLQIEISA-N -1 1 305.338 0.772 50 0 DCAAMM CC(C)c1ncc(C(=O)N2C[C@@H]3C[C@@H](O)[C@@H](O)C[C@@H]3C2)c(=O)[n-]1 ZINC000071764001 191027375 /nfs/dbraw/zinc/02/73/75/191027375.db2.gz HAENYHOFKPGCRI-QZHINBJYSA-N -1 1 321.377 0.097 50 0 DCAAMM O=C([O-])Cn1nccc1[C@@H]1CCCN(CC(=O)N2CCCC2)C1 ZINC000426667374 240353389 /nfs/dbraw/zinc/35/33/89/240353389.db2.gz KZXMQXBFAWDCTD-CYBMUJFWSA-N -1 1 320.393 0.770 50 0 DCAAMM CC(C)(C)c1ncc(C(=O)NCCCN2CCCC2=O)c(=O)[n-]1 ZINC000091624881 193080115 /nfs/dbraw/zinc/08/01/15/193080115.db2.gz DMASUPHPCJGVHS-UHFFFAOYSA-N -1 1 320.393 0.810 50 0 DCAAMM CNc1nc(CN2C[C@H]3CN(C(C)=O)C[C@@]3(C(=O)[O-])C2)cs1 ZINC000091914575 193125534 /nfs/dbraw/zinc/12/55/34/193125534.db2.gz GKGFIVTVVWIHRT-HZMBPMFUSA-N -1 1 324.406 0.550 50 0 DCAAMM Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)Nc1nnn[n-]1 ZINC000218529049 201540164 /nfs/dbraw/zinc/54/01/64/201540164.db2.gz PQTPLRMKKNLFFL-SNVBAGLBSA-N -1 1 318.337 0.410 50 0 DCAAMM Cc1cc(C)n(C[C@H]2CCCO2)c(=O)c1C(=O)Nc1nn[n-]n1 ZINC000218529049 201540167 /nfs/dbraw/zinc/54/01/67/201540167.db2.gz PQTPLRMKKNLFFL-SNVBAGLBSA-N -1 1 318.337 0.410 50 0 DCAAMM COCCN(CC(=O)[O-])C(=O)C[C@H]1CN(C(C)C)CCO1 ZINC000426517611 257247412 /nfs/dbraw/zinc/24/74/12/257247412.db2.gz RWANWGPUVJRHJF-LBPRGKRZSA-N -1 1 302.371 0.045 50 0 DCAAMM Cn1c(=O)c2[n-]c(=O)c(CCc3ccccc3)nc2n(C)c1=O ZINC000008986733 395685079 /nfs/dbraw/zinc/68/50/79/395685079.db2.gz BLNBYWKZTZQXJG-UHFFFAOYSA-N -1 1 312.329 0.106 50 0 DCAAMM Cc1nc(-c2nc(C[C@@H]3COCCN3)n(CC(=O)[O-])n2)cs1 ZINC000096179590 395746801 /nfs/dbraw/zinc/74/68/01/395746801.db2.gz BDENMHUWJZTQIY-SECBINFHSA-N -1 1 323.378 0.326 50 0 DCAAMM CN1CCCN(C(=O)c2ccc(N3CC(=O)N=C3[O-])cc2)CC1 ZINC000096133460 395745500 /nfs/dbraw/zinc/74/55/00/395745500.db2.gz QBONGWLDABYPJI-UHFFFAOYSA-N -1 1 316.361 0.521 50 0 DCAAMM CCC[C@@]1(C(=O)[O-])CCC[N@@H+](Cc2cc(=O)n3nc[n-]c3n2)C1 ZINC000101772720 395767115 /nfs/dbraw/zinc/76/71/15/395767115.db2.gz SXEYJAKYTMOGKL-OAHLLOKOSA-N -1 1 319.365 0.885 50 0 DCAAMM COc1cccc(CC(=O)N2Cc3[nH]cnc3C[C@H]2C(=O)[O-])c1 ZINC000219924325 395846987 /nfs/dbraw/zinc/84/69/87/395846987.db2.gz NQICJDTYLYPIOU-AWEZNQCLSA-N -1 1 315.329 0.999 50 0 DCAAMM C[C@H](CN(C)C(=O)[C@H]1Cc2cccc(F)c2O1)c1nn[n-]n1 ZINC000124579448 395900402 /nfs/dbraw/zinc/90/04/02/395900402.db2.gz GHXBRNYUWTXQJI-LDYMZIIASA-N -1 1 305.313 0.904 50 0 DCAAMM Cc1nc(N(C)C)nc(N2CCC(c3n[n-]c(=O)o3)CC2)n1 ZINC000225813389 395863888 /nfs/dbraw/zinc/86/38/88/395863888.db2.gz DLUFSQOSMZBEJI-UHFFFAOYSA-N -1 1 305.342 0.306 50 0 DCAAMM O=C(c1ccc2c(c1)OCO2)N1CCC(c2nn[n-]n2)CC1 ZINC000252496852 396021548 /nfs/dbraw/zinc/02/15/48/396021548.db2.gz PSYLEASZRQRFMI-UHFFFAOYSA-N -1 1 301.306 0.948 50 0 DCAAMM CN1CCN(CC2(CNc3nccnc3C(=O)[O-])CC2)CC1 ZINC000584900599 416516985 /nfs/dbraw/zinc/51/69/85/416516985.db2.gz JNMCTKDFYHALPG-UHFFFAOYSA-N -1 1 305.382 0.614 50 0 DCAAMM Cc1nc2[n-]cnn2c(=O)c1NS(=O)(=O)c1ccccc1 ZINC000009560712 293558143 /nfs/dbraw/zinc/55/81/43/293558143.db2.gz YTFZJXVQQNAJJD-UHFFFAOYSA-N -1 1 305.319 0.939 50 0 DCAAMM CCc1ccccc1OCCN(C)C(=O)Cc1nc(=O)[n-][nH]1 ZINC000198095339 749197053 /nfs/dbraw/zinc/19/70/53/749197053.db2.gz CDJCOEKIDVCNNT-UHFFFAOYSA-N -1 1 304.350 0.740 50 0 DCAAMM Cc1onc(N)c1S(=O)(=O)[N-]Cc1ccc2c(c1)OCO2 ZINC000072240900 191084560 /nfs/dbraw/zinc/08/45/60/191084560.db2.gz VNVVVALXXYCHMF-UHFFFAOYSA-N -1 1 311.319 0.772 50 0 DCAAMM Cn1cnc(S(=O)(=O)[N-]CCCn2cncn2)c1Cl ZINC000040527701 183093424 /nfs/dbraw/zinc/09/34/24/183093424.db2.gz NREXETNKMFAXHJ-UHFFFAOYSA-N -1 1 304.763 0.034 50 0 DCAAMM O=C([O-])CNC(=O)N1CCN([C@@H]2CCc3ccccc3C2)CC1 ZINC000426485598 257249227 /nfs/dbraw/zinc/24/92/27/257249227.db2.gz KHEKCAWWCGONPJ-OAHLLOKOSA-N -1 1 317.389 0.956 50 0 DCAAMM CCCC1(C(=O)[O-])CCN(C(=O)CN2CCC[C@H](O)C2)CC1 ZINC000426397631 257252708 /nfs/dbraw/zinc/25/27/08/257252708.db2.gz TVCFMWRDRYILRI-ZDUSSCGKSA-N -1 1 312.410 0.937 50 0 DCAAMM Cc1cc(=O)[n-]c(SCn2nnc3ccccc3c2=O)n1 ZINC000008580151 395684779 /nfs/dbraw/zinc/68/47/79/395684779.db2.gz ZRJFOYLYOUJMKB-UHFFFAOYSA-N -1 1 301.331 0.933 50 0 DCAAMM O=S(=O)(c1cccn2c(=S)[n-]nc12)N1CCOCC1 ZINC000001425145 395680840 /nfs/dbraw/zinc/68/08/40/395680840.db2.gz IRRUVYOXWCDPNP-UHFFFAOYSA-N -1 1 300.365 0.413 50 0 DCAAMM Cc1ccc2c([O-])c(C(=O)NCC(=O)NC(C)C)cnc2n1 ZINC000032921986 395714835 /nfs/dbraw/zinc/71/48/35/395714835.db2.gz ZNEMECYCDNNQEG-UHFFFAOYSA-N -1 1 302.334 0.898 50 0 DCAAMM Cc1ccc2c(n1)[n-]cc(C(=O)NCC(=O)NC(C)C)c2=O ZINC000032921986 395714837 /nfs/dbraw/zinc/71/48/37/395714837.db2.gz ZNEMECYCDNNQEG-UHFFFAOYSA-N -1 1 302.334 0.898 50 0 DCAAMM CCCn1ncc(C(=O)N2Cc3[nH]cnc3C[C@H]2C(=O)[O-])c1C ZINC000096151916 395746809 /nfs/dbraw/zinc/74/68/09/395746809.db2.gz BPPJQOIAFUMEHM-ZDUSSCGKSA-N -1 1 317.349 0.976 50 0 DCAAMM CN(CCc1cnn(C)c1)Cc1cnc2c(C(=O)[O-])cnn2c1 ZINC000097674390 395760056 /nfs/dbraw/zinc/76/00/56/395760056.db2.gz LJHMPXGAPVMLTG-UHFFFAOYSA-N -1 1 314.349 0.836 50 0 DCAAMM CN1CCN(C(=O)c2ccccc2-c2ncc[nH]2)C[C@@H]1C(=O)[O-] ZINC000067726651 396031761 /nfs/dbraw/zinc/03/17/61/396031761.db2.gz QZDFUEOEUBRTCR-CYBMUJFWSA-N -1 1 314.345 0.918 50 0 DCAAMM O=C([N-]S(=O)(=O)C[C@H]1CCOC1)c1[nH]nc2c1CCCC2 ZINC000158034224 396064625 /nfs/dbraw/zinc/06/46/25/396064625.db2.gz YBVVHPVJZRYVTO-VIFPVBQESA-N -1 1 313.379 0.385 50 0 DCAAMM CS(=O)(=O)c1n[n-]c(NC(=O)[C@H]2C[C@H]2c2ccccc2)n1 ZINC000069513163 396081164 /nfs/dbraw/zinc/08/11/64/396081164.db2.gz UGLQUNRRGYXODT-UWVGGRQHSA-N -1 1 306.347 0.950 50 0 DCAAMM CS(=O)(=O)c1nnc(NC(=O)[C@H]2C[C@H]2c2ccccc2)[n-]1 ZINC000069513163 396081166 /nfs/dbraw/zinc/08/11/66/396081166.db2.gz UGLQUNRRGYXODT-UWVGGRQHSA-N -1 1 306.347 0.950 50 0 DCAAMM COCCC[C@@]1(C(=O)[O-])CCCN(CCS(C)(=O)=O)C1 ZINC000091713920 292379201 /nfs/dbraw/zinc/37/92/01/292379201.db2.gz IUANLKFLMKJDTD-ZDUSSCGKSA-N -1 1 307.412 0.624 50 0 DCAAMM CCCc1cc(=O)[n-]c(S[C@H](C)C(=O)N2CCNC2=O)n1 ZINC000007062429 415138277 /nfs/dbraw/zinc/13/82/77/415138277.db2.gz ISAJYYBEIWEHRE-MRVPVSSYSA-N -1 1 310.379 0.755 50 0 DCAAMM COC(=O)c1c[nH]nc1S(=O)(=O)[N-]CCc1ccccn1 ZINC000067245104 415376299 /nfs/dbraw/zinc/37/62/99/415376299.db2.gz UDNCQIJIIHFWNE-UHFFFAOYSA-N -1 1 310.335 0.112 50 0 DCAAMM COc1ccc(OC)c(CC(=O)N2CCN(C)[C@@H](C(=O)[O-])C2)c1 ZINC000067689153 415384784 /nfs/dbraw/zinc/38/47/84/415384784.db2.gz GEOAKFVBNONMCB-CYBMUJFWSA-N -1 1 322.361 0.474 50 0 DCAAMM CN(C)c1ccc(C(=O)N2Cc3[nH]cnc3C[C@@H]2C(=O)[O-])cn1 ZINC000096132202 415577470 /nfs/dbraw/zinc/57/74/70/415577470.db2.gz DXHQQUKYYBPFIA-GFCCVEGCSA-N -1 1 315.333 0.522 50 0 DCAAMM O=C(NC1(c2nn[n-]n2)CC1)c1cnc(OCC2CC2)cn1 ZINC000355040619 261299524 /nfs/dbraw/zinc/29/95/24/261299524.db2.gz OHYWYHQDCFIRBV-UHFFFAOYSA-N -1 1 301.310 0.198 50 0 DCAAMM CCC[C@@H](NC(=O)Cn1c2ccccc2[nH]c1=O)c1nn[n-]n1 ZINC000089949614 185271071 /nfs/dbraw/zinc/27/10/71/185271071.db2.gz SQNCCRITWAJAFU-SNVBAGLBSA-N -1 1 315.337 0.500 50 0 DCAAMM Cc1nc[nH]c1CN1CCC2(CC1)[C@H](C(=O)[O-])CC(=O)N2C ZINC000095391969 185351884 /nfs/dbraw/zinc/35/18/84/185351884.db2.gz DILWGVHRGMVKBM-NSHDSACASA-N -1 1 306.366 0.616 50 0 DCAAMM CC(=O)N1CCC2(C[C@H](C(=O)[O-])N(Cc3ncc[nH]3)C2)CC1 ZINC000072426571 191161460 /nfs/dbraw/zinc/16/14/60/191161460.db2.gz RAQCQHJIFOCROI-GFCCVEGCSA-N -1 1 306.366 0.697 50 0 DCAAMM Cc1[nH]c(=O)c(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])c(C)c1C ZINC000426491011 257248365 /nfs/dbraw/zinc/24/83/65/257248365.db2.gz GKUSWHCXMZJRRT-NSHDSACASA-N -1 1 318.333 0.861 50 0 DCAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCN(C)C ZINC000003276895 395682424 /nfs/dbraw/zinc/68/24/24/395682424.db2.gz WPBKAZMLTNYKBR-UHFFFAOYSA-N -1 1 302.352 0.233 50 0 DCAAMM Cn1cc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1C(N)=O ZINC000028196097 395695761 /nfs/dbraw/zinc/69/57/61/395695761.db2.gz WLXZLWSOLASMFB-UHFFFAOYSA-N -1 1 323.330 0.623 50 0 DCAAMM CCOc1ccccc1OCCCC(=O)NN1CC(=O)[N-]C1=O ZINC000029018540 395696605 /nfs/dbraw/zinc/69/66/05/395696605.db2.gz FRPANLULTNDQKJ-UHFFFAOYSA-N -1 1 321.333 0.827 50 0 DCAAMM CC(C)(C)OC(=O)N(CCO)CC[N-]C(=O)C(F)(F)F ZINC000168942714 396090338 /nfs/dbraw/zinc/09/03/38/396090338.db2.gz SRWSHCXQMITJLY-UHFFFAOYSA-N -1 1 300.277 0.894 50 0 DCAAMM CCc1nccn1CC(=O)N1CCc2nc[nH]c2[C@H]1C(=O)[O-] ZINC000072474132 396131482 /nfs/dbraw/zinc/13/14/82/396131482.db2.gz KXHIYYFDVSGYTM-ZDUSSCGKSA-N -1 1 303.322 0.379 50 0 DCAAMM C[C@@H](CN(C)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1nn[n-]n1 ZINC000183441269 396270047 /nfs/dbraw/zinc/27/00/47/396270047.db2.gz AVIZVCPGVVQAAS-WDEREUQCSA-N -1 1 320.397 0.553 50 0 DCAAMM COc1ccc([C@H](C(=O)[O-])N2CCC(C(N)=O)CC2)c(OC)n1 ZINC000095354458 415555464 /nfs/dbraw/zinc/55/54/64/415555464.db2.gz ZPXXYDRENXCGQG-GFCCVEGCSA-N -1 1 323.349 0.422 50 0 DCAAMM Cc1nc([C@@H]2CCCN2C(=O)Cc2c(C)nc(C)[nH]c2=O)n[nH]1 ZINC000215440523 416327122 /nfs/dbraw/zinc/32/71/22/416327122.db2.gz MLBOMTHBJXJIFX-LBPRGKRZSA-N -1 1 316.365 0.719 50 0 DCAAMM Cc1cc(=O)n2nc(Cc3n[nH]c([C@@H]4CCOC4)n3)[n-]c2n1 ZINC000825138862 758798322 /nfs/dbraw/zinc/79/83/22/758798322.db2.gz CWAIEFTZLRZASF-MRVPVSSYSA-N -1 1 301.310 0.351 50 0 DCAAMM CCS(=O)(=O)N1CCc2c(nc(-c3cccnc3)[n-]c2=O)C1 ZINC000072164718 191065287 /nfs/dbraw/zinc/06/52/87/191065287.db2.gz IQCVDMOEKJEJFV-UHFFFAOYSA-N -1 1 320.374 0.540 50 0 DCAAMM O=c1[nH]cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c(=O)[nH]1 ZINC000004480007 181112912 /nfs/dbraw/zinc/11/29/12/181112912.db2.gz SNPMLYPHRWCERK-UHFFFAOYSA-N -1 1 301.711 0.517 50 0 DCAAMM O=C([O-])C[N@H+]1CCC[C@]2(C(=O)[O-])CN(c3cnccn3)CC[C@@H]12 ZINC000072478531 304067535 /nfs/dbraw/zinc/06/75/35/304067535.db2.gz FDMFGTUFAFAAPK-ABAIWWIYSA-N -1 1 320.349 0.307 50 0 DCAAMM Nc1cc(=O)[n-]c(SCn2nnc3ccccc3c2=O)n1 ZINC000018158228 182095333 /nfs/dbraw/zinc/09/53/33/182095333.db2.gz UKDDVPFPJLOQMN-UHFFFAOYSA-N -1 1 302.319 0.207 50 0 DCAAMM CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)Cc1n[nH]c(=O)[n-]1 ZINC000426370989 257253251 /nfs/dbraw/zinc/25/32/51/257253251.db2.gz MOFPUPVRECAIIZ-UHFFFAOYSA-N -1 1 304.285 0.727 50 0 DCAAMM Cc1nc2[n-]cnn2c(=O)c1CCC(=O)N[C@H](CO)C(C)C ZINC000252536729 396022516 /nfs/dbraw/zinc/02/25/16/396022516.db2.gz JIDJXKURMAIJHE-LLVKDONJSA-N -1 1 307.354 0.204 50 0 DCAAMM COc1ccc(C=Cc2nc3[n-]c(=O)[nH]c(=O)c3c(=O)[nH]2)cc1 ZINC000027299977 415170012 /nfs/dbraw/zinc/17/00/12/415170012.db2.gz FPPPCPRFYXAHJH-QPJJXVBHSA-N -1 1 312.285 0.891 50 0 DCAAMM C[C@@H](C[N-]S(=O)(=O)c1cc(F)ccc1F)N1CCOCC1 ZINC000046303457 415259084 /nfs/dbraw/zinc/25/90/84/415259084.db2.gz NMGTXZMCDUNUKK-JTQLQIEISA-N -1 1 320.361 0.964 50 0 DCAAMM COC(=O)CN(C)CC[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000095458405 415556384 /nfs/dbraw/zinc/55/63/84/415556384.db2.gz HKXUIEVRBUUQFY-UHFFFAOYSA-N -1 1 322.333 0.348 50 0 DCAAMM CN1C(=O)C[C@H](C(=O)[O-])C12CCN(Cc1cccnc1N)CC2 ZINC000095381263 415556447 /nfs/dbraw/zinc/55/64/47/415556447.db2.gz BBHIFILWIPLNNI-GFCCVEGCSA-N -1 1 318.377 0.561 50 0 DCAAMM CCn1ncnc1CN1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1 ZINC000299781950 416067007 /nfs/dbraw/zinc/06/70/07/416067007.db2.gz IPXCXYHOVKEUBZ-VHSXEESVSA-N -1 1 305.342 0.106 50 0 DCAAMM Cc1nc(C(=O)NC[C@@H]2CN3CCN2CCC3)ccc1C(=O)[O-] ZINC000394737753 685267832 /nfs/dbraw/zinc/26/78/32/685267832.db2.gz HLSGGKLBLOVRHQ-GFCCVEGCSA-N -1 1 318.377 0.208 50 0 DCAAMM COC[C@@H](c1ccccn1)N(C)C(=O)Cc1cc(=O)[n-][nH]c1=O ZINC001529119754 1014498753 /nfs/dbraw/zinc/49/87/53/1014498753.db2.gz LBSNTTDUQGDICU-LBPRGKRZSA-N -1 1 318.333 0.671 50 0 DCAAMM COc1cccc(CO[C@H](C)C(=O)N(C)Cc2nn[n-]n2)c1 ZINC000078914747 185128581 /nfs/dbraw/zinc/12/85/81/185128581.db2.gz BJWLYOAWQRDRLW-SNVBAGLBSA-N -1 1 305.338 0.772 50 0 DCAAMM COc1ncccc1NC(=O)C[C@@H](CN1CCOCC1)C(=O)[O-] ZINC000072403599 191152071 /nfs/dbraw/zinc/15/20/71/191152071.db2.gz FVZDFSMNXIDTIA-NSHDSACASA-N -1 1 323.349 0.452 50 0 DCAAMM Cc1cc(C(=O)N2C[C@@H](C)[NH2+][C@H](C)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000154121008 237022075 /nfs/dbraw/zinc/02/20/75/237022075.db2.gz JXSMBUGCHPPXEF-RKDXNWHRSA-N -1 1 317.349 0.155 50 0 DCAAMM Nc1cc(=O)[n-]c(SCCN2C(=O)c3ccccc3C2=O)n1 ZINC000018222557 182099276 /nfs/dbraw/zinc/09/92/76/182099276.db2.gz HKEYSUVUUWKFMV-UHFFFAOYSA-N -1 1 316.342 0.740 50 0 DCAAMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1ccc[nH]c1=O ZINC000058156674 184081486 /nfs/dbraw/zinc/08/14/86/184081486.db2.gz FIHUEOZLKVBRRC-UHFFFAOYSA-N -1 1 312.307 0.076 50 0 DCAAMM Cn1cnc(S(=O)(=O)[N-]CCc2cccnc2)c1Cl ZINC000027973142 395695490 /nfs/dbraw/zinc/69/54/90/395695490.db2.gz COIODCKGFKCMKH-UHFFFAOYSA-N -1 1 300.771 0.990 50 0 DCAAMM CCOC(=O)N1CCN(c2nc3c(c(=O)[n-]2)CCCC3)CC1 ZINC000041604395 395738515 /nfs/dbraw/zinc/73/85/15/395738515.db2.gz SANFPFPLSJPSPD-UHFFFAOYSA-N -1 1 306.366 0.927 50 0 DCAAMM CCc1nccn1CCC(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)[O-] ZINC000096136676 395745599 /nfs/dbraw/zinc/74/55/99/395745599.db2.gz DEWCPQNSHVUIJP-LBPRGKRZSA-N -1 1 317.349 0.597 50 0 DCAAMM COc1cc2cc(C(=O)Nc3nn[n-]n3)n(C)c2cc1OC ZINC000096117388 395745844 /nfs/dbraw/zinc/74/58/44/395745844.db2.gz VJZAWMXDHRBTNJ-UHFFFAOYSA-N -1 1 302.294 0.961 50 0 DCAAMM CN1CCN(C(=O)c2[nH]cnc2-c2ccccc2)C[C@H]1C(=O)[O-] ZINC000067805411 396034429 /nfs/dbraw/zinc/03/44/29/396034429.db2.gz ZCDKLKBWZBAOLW-LBPRGKRZSA-N -1 1 314.345 0.918 50 0 DCAAMM COc1ccc(S(=O)(=O)N2CCC[C@@H](c3nn[n-]n3)C2)cc1 ZINC000169785288 396092807 /nfs/dbraw/zinc/09/28/07/396092807.db2.gz CMDUQKUZTVKZMB-SNVBAGLBSA-N -1 1 323.378 0.777 50 0 DCAAMM Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000169785282 396092827 /nfs/dbraw/zinc/09/28/27/396092827.db2.gz NKGUKFLYMNXNQA-SECBINFHSA-N -1 1 312.355 0.373 50 0 DCAAMM CS(=O)(=O)c1n[n-]c(NC(=O)[C@H]2COc3ccccc3C2)n1 ZINC000069535813 396082008 /nfs/dbraw/zinc/08/20/08/396082008.db2.gz GPRATYNSRLWGRY-SECBINFHSA-N -1 1 322.346 0.398 50 0 DCAAMM CS(=O)(=O)c1nnc(NC(=O)[C@H]2COc3ccccc3C2)[n-]1 ZINC000069535813 396082010 /nfs/dbraw/zinc/08/20/10/396082010.db2.gz GPRATYNSRLWGRY-SECBINFHSA-N -1 1 322.346 0.398 50 0 DCAAMM COCCCNC(=O)Cc1c(C)nc(-c2ccccn2)[n-]c1=O ZINC000048312629 415289658 /nfs/dbraw/zinc/28/96/58/415289658.db2.gz ONCIPCJOXROHJI-UHFFFAOYSA-N -1 1 316.361 0.836 50 0 DCAAMM CN(Cc1n[nH]c(=O)[n-]1)C[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000299760351 416065010 /nfs/dbraw/zinc/06/50/10/416065010.db2.gz QLJVSZRSFNKNMM-LLVKDONJSA-N -1 1 301.350 0.583 50 0 DCAAMM Cc1cc(C)nc(S[C@@H](C)C(=O)NCCc2nn[n-]n2)n1 ZINC000299768979 416066048 /nfs/dbraw/zinc/06/60/48/416066048.db2.gz KQFSRLWEGWKBPR-VIFPVBQESA-N -1 1 307.383 0.446 50 0 DCAAMM Cc1cc(CS(=O)(=O)[N-][C@H]2Cc3ccccc3NC2=O)no1 ZINC000528540045 417356202 /nfs/dbraw/zinc/35/62/02/417356202.db2.gz BUJZCHSNZYNITL-ZDUSSCGKSA-N -1 1 321.358 0.966 50 0 DCAAMM O=C(NCc1cc(C2CC2)on1)c1cnc2nc[n-]n2c1=O ZINC000534587340 334292387 /nfs/dbraw/zinc/29/23/87/334292387.db2.gz PPJSGSJCTOUACE-UHFFFAOYSA-N -1 1 300.278 0.213 50 0 DCAAMM COC(=O)CCN1CC[C@H](NC(=O)c2cc(F)ccc2[O-])C1=O ZINC000095452863 185369393 /nfs/dbraw/zinc/36/93/93/185369393.db2.gz FHWSPBQSQNUSPD-NSHDSACASA-N -1 1 324.308 0.425 50 0 DCAAMM CCN1CCN(c2ncc(C([O-])=CC(=O)OC)c(C)n2)CC1 ZINC000072406610 191153042 /nfs/dbraw/zinc/15/30/42/191153042.db2.gz WQOCDMLKQGRJCC-UHFFFAOYSA-N -1 1 306.366 0.673 50 0 DCAAMM CC(C)CCNC(=O)NC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000006504974 181346875 /nfs/dbraw/zinc/34/68/75/181346875.db2.gz UNNWABPBYVXCKF-UHFFFAOYSA-N -1 1 313.383 0.316 50 0 DCAAMM CCOC(=O)c1cc([C@@]([O-])(C(=O)OC)C(F)(F)F)c(N)o1 ZINC000003198848 395682247 /nfs/dbraw/zinc/68/22/47/395682247.db2.gz YGQRKPRANRIUFL-SNVBAGLBSA-N -1 1 311.212 0.961 50 0 DCAAMM Cc1cc(=O)[n-]c(SCC(=O)N[C@H]2CC(=O)N(C(C)C)C2)n1 ZINC000219025843 395843523 /nfs/dbraw/zinc/84/35/23/395843523.db2.gz DOZJSYBWHWYEQZ-JTQLQIEISA-N -1 1 324.406 0.296 50 0 DCAAMM C[C@@H](CN(C)C(=O)[C@@H]1Cc2cccc(F)c2O1)c1nn[n-]n1 ZINC000124578865 395900950 /nfs/dbraw/zinc/90/09/50/395900950.db2.gz GHXBRNYUWTXQJI-KWQFWETISA-N -1 1 305.313 0.904 50 0 DCAAMM CCOC(=O)Cc1[n-][nH]c(=O)c1[C@H](CC(N)=O)c1cccnc1 ZINC000253471281 396028583 /nfs/dbraw/zinc/02/85/83/396028583.db2.gz OPXINKDBLJAJMZ-SNVBAGLBSA-N -1 1 318.333 0.211 50 0 DCAAMM O=c1[n-]nc(S(=O)(=O)Cc2ccccc2)n1C[C@H]1CCCO1 ZINC000071857354 396119294 /nfs/dbraw/zinc/11/92/94/396119294.db2.gz OXBODVLMJXEUGD-GFCCVEGCSA-N -1 1 323.374 0.724 50 0 DCAAMM CC(=O)Nc1nc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)cs1 ZINC000533572898 396607252 /nfs/dbraw/zinc/60/72/52/396607252.db2.gz YMEFQIYXLYFQIH-QMMMGPOBSA-N -1 1 321.366 0.634 50 0 DCAAMM CN1C(=O)C[C@H](C(=O)[O-])C12CCN(Cc1ccncc1)CC2 ZINC000095355521 415552749 /nfs/dbraw/zinc/55/27/49/415552749.db2.gz WXCMWAFRISTNGF-CYBMUJFWSA-N -1 1 303.362 0.979 50 0 DCAAMM CN(Cc1n[nH]c(=O)[n-]1)C[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000299760354 416063993 /nfs/dbraw/zinc/06/39/93/416063993.db2.gz QLJVSZRSFNKNMM-NSHDSACASA-N -1 1 301.350 0.583 50 0 DCAAMM CCNc1ccnc(N2C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C2)n1 ZINC000299773189 416065914 /nfs/dbraw/zinc/06/59/14/416065914.db2.gz CZLMHMLZUQJAPK-VHSXEESVSA-N -1 1 317.353 0.721 50 0 DCAAMM COc1ccc(C(=O)CCC(=O)N[C@@H](C)c2nc(=O)[n-][nH]2)cc1 ZINC000215897449 545939204 /nfs/dbraw/zinc/93/92/04/545939204.db2.gz YBCJBNJIURJUEQ-VIFPVBQESA-N -1 1 318.333 0.947 50 0 DCAAMM O=C(c1ccc([O-])c(F)c1)N1CCN(CC(F)(F)CO)CC1 ZINC000585127305 766289827 /nfs/dbraw/zinc/28/98/27/766289827.db2.gz WNZFVAUKUGKAQT-UHFFFAOYSA-N -1 1 318.295 0.917 50 0 DCAAMM CC1(C)S[C@H](CNC(=O)[C@@H](N)c2ccccc2)N[C@@H]1C(=O)[O-] ZINC001529490658 1014558331 /nfs/dbraw/zinc/55/83/31/1014558331.db2.gz PIIGZYMBHCDKIJ-GRYCIOLGSA-N -1 1 323.418 0.697 50 0 DCAAMM C[C@@H](NC1CSCCSC1)c1nc(CC(=O)[O-])n[nH]1 ZINC001506412874 1017260068 /nfs/dbraw/zinc/26/00/68/1017260068.db2.gz FUFVRZJAJSSPGG-SSDOTTSWSA-N -1 1 302.425 0.931 50 0 DCAAMM Cc1cc(NC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[nH]2)n(C)n1 ZINC000072292866 191110075 /nfs/dbraw/zinc/11/00/75/191110075.db2.gz ZZLUOGUIFZRYIM-UHFFFAOYSA-N -1 1 314.305 0.626 50 0 DCAAMM O=C([O-])[C@@H]1c2[nH]cnc2CCN1C(=O)c1ncc(F)cc1F ZINC000072419934 191157679 /nfs/dbraw/zinc/15/76/79/191157679.db2.gz ZMRYJRJWEHCGLV-NSHDSACASA-N -1 1 308.244 0.907 50 0 DCAAMM O=C([O-])[C@H]1c2[nH]cnc2CCN1C(=O)c1ncc(F)cc1F ZINC000072419933 191157780 /nfs/dbraw/zinc/15/77/80/191157780.db2.gz ZMRYJRJWEHCGLV-LLVKDONJSA-N -1 1 308.244 0.907 50 0 DCAAMM Cc1ccc(C(=O)N[C@H](C)c2nn[n-]n2)cc1N1CCNC1=O ZINC000091665087 193088503 /nfs/dbraw/zinc/08/85/03/193088503.db2.gz ICRDFNFZXALDMR-SECBINFHSA-N -1 1 315.337 0.529 50 0 DCAAMM Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)N[C@@H](CO)C(C)C ZINC000252490806 202848419 /nfs/dbraw/zinc/84/84/19/202848419.db2.gz LBJFLASKRLWWTQ-ZDUSSCGKSA-N -1 1 320.393 0.705 50 0 DCAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2CN1C(=O)CN1CCCCCC1=O ZINC000095503516 304150771 /nfs/dbraw/zinc/15/07/71/304150771.db2.gz PQFNMWDYOIXPRI-LBPRGKRZSA-N -1 1 320.349 0.150 50 0 DCAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2CN1C(=O)c1ccc2c(c1)CCO2 ZINC000218057693 304153637 /nfs/dbraw/zinc/15/36/37/304153637.db2.gz YMPGQGTUQJDKJO-ZDUSSCGKSA-N -1 1 313.313 0.996 50 0 DCAAMM Nc1cc(=O)[n-]c(SCc2nnnn2-c2ccccc2)n1 ZINC000012042794 395686912 /nfs/dbraw/zinc/68/69/12/395686912.db2.gz CVYGDWSYZZDMPL-UHFFFAOYSA-N -1 1 301.335 0.620 50 0 DCAAMM Cn1nccc1C(=O)Nn1c(=O)c2ccccc2[n-]c1=S ZINC000002791078 395681975 /nfs/dbraw/zinc/68/19/75/395681975.db2.gz MLXLPMVOZCQUIN-UHFFFAOYSA-N -1 1 301.331 0.803 50 0 DCAAMM O=c1[nH]c(NCc2nn[n-]n2)nc2c1Cc1ccccc1OC2 ZINC000095520434 395740939 /nfs/dbraw/zinc/74/09/39/395740939.db2.gz OIJZIRVKBOLVMZ-UHFFFAOYSA-N -1 1 311.305 0.378 50 0 DCAAMM COCCn1cc(CC(=O)Nc2nnn[n-]2)c2ccccc21 ZINC000079464475 396265198 /nfs/dbraw/zinc/26/51/98/396265198.db2.gz IWDUDRXMPVKARW-UHFFFAOYSA-N -1 1 300.322 0.982 50 0 DCAAMM COCCn1cc(CC(=O)Nc2nn[n-]n2)c2ccccc21 ZINC000079464475 396265201 /nfs/dbraw/zinc/26/52/01/396265201.db2.gz IWDUDRXMPVKARW-UHFFFAOYSA-N -1 1 300.322 0.982 50 0 DCAAMM CN1C(=O)CSC12CCN(C(=O)c1ncccc1[O-])CC2 ZINC000371736103 396475872 /nfs/dbraw/zinc/47/58/72/396475872.db2.gz VSZCJWRROCLWOV-UHFFFAOYSA-N -1 1 307.375 0.925 50 0 DCAAMM Cn1cc(C(=O)NCc2cc(C(C)(C)C)[nH]n2)c(=O)[nH]c1=O ZINC000215394115 416327077 /nfs/dbraw/zinc/32/70/77/416327077.db2.gz HVGUPHODHWLPBZ-UHFFFAOYSA-N -1 1 305.338 0.024 50 0 DCAAMM O=C(COC[C@H]1CCCCO1)N1CCc2[n-][nH]c(=O)c2CC1 ZINC000244659700 416330619 /nfs/dbraw/zinc/33/06/19/416330619.db2.gz HHKHMUBLRRZTMK-LLVKDONJSA-N -1 1 309.366 0.216 50 0 DCAAMM O=C([O-])c1cccc(C(=O)N2CCOC[C@H]2c2nnc[nH]2)c1 ZINC000663124687 417993896 /nfs/dbraw/zinc/99/38/96/417993896.db2.gz FJQPQNZYPUGHSJ-NSHDSACASA-N -1 1 302.290 0.717 50 0 DCAAMM COCCOc1cccc(C(=O)NC(C)(C)c2nn[n-]n2)c1 ZINC000359792421 271143322 /nfs/dbraw/zinc/14/33/22/271143322.db2.gz RVQSGYDNAUCLDY-UHFFFAOYSA-N -1 1 305.338 0.890 50 0 DCAAMM COc1cccc([C@@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)c1OC ZINC000018205225 295315107 /nfs/dbraw/zinc/31/51/07/295315107.db2.gz UNJPCPWYEMGMLI-QMMMGPOBSA-N -1 1 316.317 0.843 50 0 DCAAMM Cc1nn(C)cc1NC(=O)CN1C[C@@H]2COCC[C@]2(C(=O)[O-])C1 ZINC001772701271 1157841070 /nfs/dbraw/zinc/84/10/70/1157841070.db2.gz LDDWMIDQCYVMMU-ABAIWWIYSA-N -1 1 322.365 0.090 50 0 DCAAMM Cn1cnnc1SCCNC(=O)c1cnc(C2CC2)[n-]c1=O ZINC000828197645 758947161 /nfs/dbraw/zinc/94/71/61/758947161.db2.gz IEDWRBABDGNNAJ-UHFFFAOYSA-N -1 1 320.378 0.710 50 0 DCAAMM CSc1cccc(N2C[C@H](C(=O)Nc3nnn[n-]3)CC2=O)c1 ZINC000253408995 186308744 /nfs/dbraw/zinc/30/87/44/186308744.db2.gz LHKUKSKJSOVNOK-MRVPVSSYSA-N -1 1 318.362 0.913 50 0 DCAAMM CSc1cccc(N2C[C@H](C(=O)Nc3nn[n-]n3)CC2=O)c1 ZINC000253408995 186308746 /nfs/dbraw/zinc/30/87/46/186308746.db2.gz LHKUKSKJSOVNOK-MRVPVSSYSA-N -1 1 318.362 0.913 50 0 DCAAMM O=C([O-])[C@@H]1CN(C(=O)CCc2n[nH]c3c2CCCC3)CCO1 ZINC000072423279 191158966 /nfs/dbraw/zinc/15/89/66/191158966.db2.gz FBIGYGOJJCPJRJ-ZDUSSCGKSA-N -1 1 307.350 0.533 50 0 DCAAMM O=C(c1[nH][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2)c1cccnc1 ZINC000003618328 181042427 /nfs/dbraw/zinc/04/24/27/181042427.db2.gz QWEQABDTQGHIMQ-GXTWGEPZSA-N -1 1 320.308 0.782 50 0 DCAAMM C[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1 ZINC000004337609 181099395 /nfs/dbraw/zinc/09/93/95/181099395.db2.gz ZCIRFVWGGMMUKC-JTQLQIEISA-N -1 1 323.374 0.124 50 0 DCAAMM Cc1c(C(=O)NN2CC(=O)[N-]C2=O)cnn1-c1ccc(F)cc1 ZINC000040511928 183087351 /nfs/dbraw/zinc/08/73/51/183087351.db2.gz RPWDTQAFSVARCO-UHFFFAOYSA-N -1 1 317.280 0.516 50 0 DCAAMM CCOc1ccccc1NC(=O)CC(=O)N[C@@H](C)c1nn[n-]n1 ZINC000065383190 184332452 /nfs/dbraw/zinc/33/24/52/184332452.db2.gz AOLKUJNITJECTN-VIFPVBQESA-N -1 1 318.337 0.804 50 0 DCAAMM Cc1nc(N(C)C)nc(NCCn2[n-]c(=O)ccc2=O)c1C ZINC000065529679 184361327 /nfs/dbraw/zinc/36/13/27/184361327.db2.gz DKKFXDKDMDLSJX-UHFFFAOYSA-N -1 1 304.354 0.534 50 0 DCAAMM CCCc1nnsc1C(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)[O-] ZINC000316954879 257242144 /nfs/dbraw/zinc/24/21/44/257242144.db2.gz BOYCVMUQWFRVSO-JTQLQIEISA-N -1 1 321.362 0.865 50 0 DCAAMM CNCc1nnc(SCc2cc(=O)n3nc(C)[n-]c3n2)n1C ZINC000426627678 257245299 /nfs/dbraw/zinc/24/52/99/257245299.db2.gz LEHTXHMKXGCPKV-UHFFFAOYSA-N -1 1 320.382 0.279 50 0 DCAAMM C[C@@H](C(=O)NCCCc1nn[n-]n1)n1c2ccccc2oc1=O ZINC000426478923 257249728 /nfs/dbraw/zinc/24/97/28/257249728.db2.gz LUHZQGRQUSSIKA-VIFPVBQESA-N -1 1 316.321 0.418 50 0 DCAAMM COCCN1C(=O)C(=C(C)Nc2ccccn2)C(=O)[N-]C1=S ZINC000013150311 395688371 /nfs/dbraw/zinc/68/83/71/395688371.db2.gz BESIMGWVGOIXPY-LUAWRHEFSA-N -1 1 320.374 0.657 50 0 DCAAMM CC[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)[N-]C)o2)CCO1 ZINC000030600679 395703629 /nfs/dbraw/zinc/70/36/29/395703629.db2.gz ZJXUJCGTBLJYFU-SECBINFHSA-N -1 1 302.352 0.439 50 0 DCAAMM Cc1cc(=O)[n-]c(S[C@H](C)C(=O)NCc2cccnc2N)n1 ZINC000220511435 395848445 /nfs/dbraw/zinc/84/84/45/395848445.db2.gz AHIOVCPLXXPADT-SECBINFHSA-N -1 1 319.390 0.853 50 0 DCAAMM O=C([O-])[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)CCN1 ZINC000071779810 396114997 /nfs/dbraw/zinc/11/49/97/396114997.db2.gz IWJCMOLMBOXZFK-CQSZACIVSA-N -1 1 301.346 0.986 50 0 DCAAMM O=C(NCCCc1nn[n-]n1)c1cccc(N2CCNC2=O)c1 ZINC000584897563 396635875 /nfs/dbraw/zinc/63/58/75/396635875.db2.gz QGEAPINAWGANHI-UHFFFAOYSA-N -1 1 315.337 0.092 50 0 DCAAMM C[C@@H](C[N-]S(=O)(=O)c1ncn(C)c1Cl)N1CCOCC1 ZINC000030338091 415182736 /nfs/dbraw/zinc/18/27/36/415182736.db2.gz YPYCTBBPVAVXIC-VIFPVBQESA-N -1 1 322.818 0.073 50 0 DCAAMM CCCS(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1 ZINC000299765434 416065725 /nfs/dbraw/zinc/06/57/25/416065725.db2.gz AUADZKBDGZPBHO-DTWKUNHWSA-N -1 1 302.356 0.035 50 0 DCAAMM CCCS(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2cnn[nH]2)C1 ZINC000299765434 416065727 /nfs/dbraw/zinc/06/57/27/416065727.db2.gz AUADZKBDGZPBHO-DTWKUNHWSA-N -1 1 302.356 0.035 50 0 DCAAMM COc1cc(CCNC(=O)Cc2c(C)[n-][nH]c2=O)cc(OC)c1 ZINC000299795890 416070722 /nfs/dbraw/zinc/07/07/22/416070722.db2.gz MGQBSHPNHLLQBF-UHFFFAOYSA-N -1 1 319.361 0.930 50 0 DCAAMM O=C(c1ccc2[nH]nnc2c1)N1C[C@@H]2C[C@@H](O)[C@@H](O)C[C@@H]2C1 ZINC000215151438 416327239 /nfs/dbraw/zinc/32/72/39/416327239.db2.gz DNWOTEONQDDMPJ-DHPDLVEQSA-N -1 1 302.334 0.162 50 0 DCAAMM O=C(c1cnncc1O)N1CCN(c2ccc(F)cn2)CC1 ZINC000952993839 685603563 /nfs/dbraw/zinc/60/35/63/685603563.db2.gz RXUHEFUAZWOIBM-UHFFFAOYSA-N -1 1 303.297 0.679 50 0 DCAAMM O=C(c1cnncc1[O-])N1CCN(c2ccc(F)cn2)CC1 ZINC000952993839 685603578 /nfs/dbraw/zinc/60/35/78/685603578.db2.gz RXUHEFUAZWOIBM-UHFFFAOYSA-N -1 1 303.297 0.679 50 0 DCAAMM COc1ccc(CCCC(=O)N2CCN[C@H](C(=O)[O-])C2)cc1 ZINC000071759958 685073191 /nfs/dbraw/zinc/07/31/91/685073191.db2.gz NDXPMUSGIYUPIH-AWEZNQCLSA-N -1 1 306.362 0.903 50 0 DCAAMM CCNC(=O)CN1CC[C@](Cc2ccccc2)(C(=O)[O-])[C@@H](O)C1 ZINC001704330403 1179974966 /nfs/dbraw/zinc/97/49/66/1179974966.db2.gz ILWUEBDCGLWOQJ-WMLDXEAASA-N -1 1 320.389 0.503 50 0 DCAAMM C[C@@]1(O)CCOC2(CCN(C(=O)c3cncc([O-])c3)CC2)[C@H]1O ZINC001704335746 1179977676 /nfs/dbraw/zinc/97/76/76/1179977676.db2.gz FZWRMPBXSSOBHA-LSDHHAIUSA-N -1 1 322.361 0.294 50 0 DCAAMM COCCN(C)S(=O)(=O)[N-]c1c(O)cccc1C(=O)OC ZINC000585119140 766286769 /nfs/dbraw/zinc/28/67/69/766286769.db2.gz SYXMCYSBOXWZTD-UHFFFAOYSA-N -1 1 318.351 0.414 50 0 DCAAMM CN(CC(=O)[O-])c1ncc(CN2CC[C@](C)(O)C(C)(C)C2)cn1 ZINC000091965389 193133820 /nfs/dbraw/zinc/13/38/20/193133820.db2.gz GIEWCBBGJWBJMQ-INIZCTEOSA-N -1 1 322.409 0.980 50 0 DCAAMM O=C([O-])[C@H]1Cc2nc[nH]c2CN1C(=O)CN1CCCCCC1=O ZINC000095503517 304205250 /nfs/dbraw/zinc/20/52/50/304205250.db2.gz PQFNMWDYOIXPRI-GFCCVEGCSA-N -1 1 320.349 0.150 50 0 DCAAMM Cc1ccc2nc(CN(C)C(=O)Cc3n[nH]c(=O)[n-]3)[nH]c2c1 ZINC000426598898 257246312 /nfs/dbraw/zinc/24/63/12/257246312.db2.gz OHFRIEADMWARDQ-UHFFFAOYSA-N -1 1 300.322 0.896 50 0 DCAAMM Cc1[n-][nH]c(=O)c1CC(=O)N[C@@H]1CCCN(c2ncccn2)C1 ZINC000299783859 533592260 /nfs/dbraw/zinc/59/22/60/533592260.db2.gz 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416329761 /nfs/dbraw/zinc/32/97/61/416329761.db2.gz DMIDLNSMYPTPAH-NSHDSACASA-N -1 1 316.354 0.653 50 0 DCAAMM Nc1ncc(CN2CCC[C@@H](c3ccn(CC(=O)[O-])n3)C2)cn1 ZINC000426415455 416767427 /nfs/dbraw/zinc/76/74/27/416767427.db2.gz PLBHAQHOOFNOJG-GFCCVEGCSA-N -1 1 316.365 0.720 50 0 DCAAMM O=C([O-])CC[C@@H]1CN(c2ncccn2)CC[C@@H]1N1CCOCC1 ZINC000091325778 685104461 /nfs/dbraw/zinc/10/44/61/685104461.db2.gz BIPBUYZWYWCJQV-KGLIPLIRSA-N -1 1 320.393 0.869 50 0 DCAAMM CNC(=O)CN1CC[C@](Cc2ccccc2)(C(=O)[O-])[C@@H](O)C1 ZINC001704312464 1179970122 /nfs/dbraw/zinc/97/01/22/1179970122.db2.gz CINIAIDTVUVGKD-XJKSGUPXSA-N -1 1 306.362 0.113 50 0 DCAAMM C[C@H]1Cc2cc(S(=O)(=O)[N-]c3nnc4[nH]cnn34)ccc2O1 ZINC000585129716 766290874 /nfs/dbraw/zinc/29/08/74/766290874.db2.gz SOZBFUQWZZKUSG-ZETCQYMHSA-N -1 1 320.334 0.577 50 0 DCAAMM CCc1nc(SCC(=O)NCCC(=O)OC)[n-]c(=O)c1C ZINC000408523329 529744442 /nfs/dbraw/zinc/74/44/42/529744442.db2.gz RDAVUZREWPRKTK-UHFFFAOYSA-N -1 1 313.379 0.824 50 0 DCAAMM COc1ccccc1C(=O)[N-]C(=O)CSc1nnnn1C ZINC000003388849 181014546 /nfs/dbraw/zinc/01/45/46/181014546.db2.gz WTTIOBALFFISGV-UHFFFAOYSA-N -1 1 307.335 0.267 50 0 DCAAMM O=C([O-])[C@@H]1c2[nH]cnc2CCN1C(=O)c1cnn2ccccc12 ZINC000072440253 304162379 /nfs/dbraw/zinc/16/23/79/304162379.db2.gz PYIVMJKKXDCHDA-ZDUSSCGKSA-N -1 1 311.301 0.882 50 0 DCAAMM O=C(c1ccc([O-])cn1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299776950 284664012 /nfs/dbraw/zinc/66/40/12/284664012.db2.gz GDTOJDLNKDBEHG-STQMWFEESA-N -1 1 301.306 0.365 50 0 DCAAMM Cc1cc2nc(CSc3nnc(CN)n3C)cc(=O)n2[n-]1 ZINC000426615103 257245533 /nfs/dbraw/zinc/24/55/33/257245533.db2.gz IUDPESYGUFVMRO-UHFFFAOYSA-N -1 1 305.367 0.211 50 0 DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]C1CCCCCC1 ZINC000000264696 395680149 /nfs/dbraw/zinc/68/01/49/395680149.db2.gz RZEYUCWBYHWRTD-UHFFFAOYSA-N -1 1 301.368 0.373 50 0 DCAAMM NC(=O)[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cccc(F)c1F ZINC000096428529 395753237 /nfs/dbraw/zinc/75/32/37/395753237.db2.gz QCKFYONHOTZIEV-APPZFPTMSA-N -1 1 304.318 0.897 50 0 DCAAMM COCCN1C(=O)C(=C(C)Nc2cccnc2)C(=O)[N-]C1=S ZINC000105209950 395779830 /nfs/dbraw/zinc/77/98/30/395779830.db2.gz LVCDHLZUVPZRDD-PKNBQFBNSA-N -1 1 320.374 0.657 50 0 DCAAMM CCOC(=O)N1CCN(C(=O)c2cnc(C3CC3)[n-]c2=O)CC1 ZINC000097654084 395759729 /nfs/dbraw/zinc/75/97/29/395759729.db2.gz YKDSKVSAGUTQKS-UHFFFAOYSA-N -1 1 320.349 0.562 50 0 DCAAMM CN(Cc1noc2c1CCCC2)C(=O)Cc1cc(=O)[n-][nH]c1=O ZINC000219823879 395846239 /nfs/dbraw/zinc/84/62/39/395846239.db2.gz FESNXTNWUPBCQW-UHFFFAOYSA-N -1 1 318.333 0.131 50 0 DCAAMM O=C(C[C@H]1COCCN1Cc1nc(=O)[n-][nH]1)c1ccccc1 ZINC000152722098 396015012 /nfs/dbraw/zinc/01/50/12/396015012.db2.gz SUIHNEQGZYNNSO-LBPRGKRZSA-N -1 1 302.334 0.572 50 0 DCAAMM COC[C@H](C)NC(=O)Cc1c(C)nc(-c2ccccn2)[n-]c1=O ZINC000075118775 396176785 /nfs/dbraw/zinc/17/67/85/396176785.db2.gz HQCSLKGSDOMJAO-JTQLQIEISA-N -1 1 316.361 0.834 50 0 DCAAMM COc1ccc(C(=O)N2CCC[C@H](c3n[n-]c(=O)o3)C2)nn1 ZINC000332334408 415350136 /nfs/dbraw/zinc/35/01/36/415350136.db2.gz PSUVDRKNESXWMX-QMMMGPOBSA-N -1 1 305.294 0.594 50 0 DCAAMM Cn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c1=O ZINC000101763644 415596164 /nfs/dbraw/zinc/59/61/64/415596164.db2.gz UJMTUXNSGMNWTB-SECBINFHSA-N -1 1 320.736 0.871 50 0 DCAAMM CN1CCOc2cc(C(=O)N3CCN(C)[C@@H](C(=O)[O-])C3)ccc21 ZINC000216433246 416327422 /nfs/dbraw/zinc/32/74/22/416327422.db2.gz RCCHYIGTYCLJOG-CYBMUJFWSA-N -1 1 319.361 0.356 50 0 DCAAMM CN1CCN(c2ccc(C(=O)[O-])cc2NS(C)(=O)=O)CC1 ZINC000032961723 290057198 /nfs/dbraw/zinc/05/71/98/290057198.db2.gz BOTLKYIFUWQCIS-UHFFFAOYSA-N -1 1 313.379 0.508 50 0 DCAAMM O=c1[n-]c(CN[C@@H]2CCC(=O)N(Cc3ccccc3)C2)n[nH]1 ZINC000828256444 758964958 /nfs/dbraw/zinc/96/49/58/758964958.db2.gz HQCJHKNRZVKPKC-GFCCVEGCSA-N -1 1 301.350 0.791 50 0 DCAAMM O=C(c1ccc(Cl)cc1[O-])N1CC[C@]2(CC(=O)NC2=O)C1 ZINC000082109629 192357689 /nfs/dbraw/zinc/35/76/89/192357689.db2.gz REQZYDSXMOFRGL-AWEZNQCLSA-N -1 1 308.721 0.924 50 0 DCAAMM COc1ccccc1-c1noc(CCC(=O)Nc2nnn[n-]2)n1 ZINC000004785319 181151980 /nfs/dbraw/zinc/15/19/80/181151980.db2.gz WWUUSODANGQZPC-UHFFFAOYSA-N -1 1 315.293 0.830 50 0 DCAAMM COc1ccccc1-c1noc(CCC(=O)Nc2nn[n-]n2)n1 ZINC000004785319 181151984 /nfs/dbraw/zinc/15/19/84/181151984.db2.gz WWUUSODANGQZPC-UHFFFAOYSA-N -1 1 315.293 0.830 50 0 DCAAMM Cn1ncc2c1nc(CN1C[C@@H](C(=O)[O-])[C@H](C3CC3)C1)[nH]c2=O ZINC000091643651 193084347 /nfs/dbraw/zinc/08/43/47/193084347.db2.gz HVPVKECRGYYOQV-WDEREUQCSA-N -1 1 317.349 0.612 50 0 DCAAMM Cn1cnc(S(=O)(=O)[N-]CCc2ccccn2)c1Cl ZINC000027937866 182499367 /nfs/dbraw/zinc/49/93/67/182499367.db2.gz ZLVPQERLULTTHE-UHFFFAOYSA-N -1 1 300.771 0.990 50 0 DCAAMM O=C([O-])CCN1CCN(C(=O)CN2Cc3ccccc3C2)CC1 ZINC000426642909 257245427 /nfs/dbraw/zinc/24/54/27/257245427.db2.gz OFDUNROSDLAIGQ-UHFFFAOYSA-N -1 1 317.389 0.621 50 0 DCAAMM C[NH+]1CCN(CCC(=O)NCc2ccc(C(=O)[O-])cc2)CC1 ZINC000426549888 257246911 /nfs/dbraw/zinc/24/69/11/257246911.db2.gz HEAXLQSWMKLYAS-UHFFFAOYSA-N -1 1 305.378 0.639 50 0 DCAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000000372127 395680296 /nfs/dbraw/zinc/68/02/96/395680296.db2.gz VHJXGHCVUGYRMS-UHFFFAOYSA-N -1 1 315.738 0.826 50 0 DCAAMM O=C([O-])c1cccc(CN2CCCN([C@H]3COC[C@@H]3O)CC2)n1 ZINC000097402332 395757354 /nfs/dbraw/zinc/75/73/54/395757354.db2.gz TXJLJXDFQKKTIV-GJZGRUSLSA-N -1 1 321.377 0.047 50 0 DCAAMM CCN(CCN1CCOCC1)C(=O)c1cnc(C2CC2)[n-]c1=O ZINC000097619350 395759345 /nfs/dbraw/zinc/75/93/45/395759345.db2.gz CSYNAFSOAMEHIP-UHFFFAOYSA-N -1 1 320.393 0.442 50 0 DCAAMM O=C(c1[nH][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2)c1cccnc1 ZINC000101065550 395764313 /nfs/dbraw/zinc/76/43/13/395764313.db2.gz QWEQABDTQGHIMQ-JSGCOSHPSA-N -1 1 320.308 0.782 50 0 DCAAMM COCc1nc([C@H]2C[C@H](NC(=O)c3nccn3C)C2)cc(=O)[n-]1 ZINC000219367251 395845543 /nfs/dbraw/zinc/84/55/43/395845543.db2.gz UPBOCUBHARVJAS-AOOOYVTPSA-N -1 1 317.349 0.326 50 0 DCAAMM CC[C@H](C)[C@@H](CO)NC(=O)CCc1c(C)nc2[n-]cnn2c1=O ZINC000230275121 395879930 /nfs/dbraw/zinc/87/99/30/395879930.db2.gz JWTSTCHMGGLVRT-JOYOIKCWSA-N -1 1 321.381 0.182 50 0 DCAAMM Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000169785283 396092587 /nfs/dbraw/zinc/09/25/87/396092587.db2.gz NKGUKFLYMNXNQA-VIFPVBQESA-N -1 1 312.355 0.373 50 0 DCAAMM C[C@@]1(c2ccccc2)CN(C(=O)CCc2nn[n-]n2)CCO1 ZINC000585131959 416520160 /nfs/dbraw/zinc/52/01/60/416520160.db2.gz KQPJUPAFZPVIRM-HNNXBMFYSA-N -1 1 301.350 0.907 50 0 DCAAMM CN(C)CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C(=O)[O-])cc1 ZINC000223695773 289076495 /nfs/dbraw/zinc/07/64/95/289076495.db2.gz BORWEJWHXPBNSP-ZIAGYGMSSA-N -1 1 322.361 0.599 50 0 DCAAMM COc1ccc(C=N/N=C2/NC(=O)C(CC(=O)[O-])S2)cc1O ZINC000254762789 660734436 /nfs/dbraw/zinc/73/44/36/660734436.db2.gz AIBNZHQZRLPEFS-JTQLQIEISA-N -1 1 323.330 0.797 50 0 DCAAMM Cc1onc(N)c1S(=O)(=O)[N-]Cc1cnn2c1CCCC2 ZINC000952995460 665878333 /nfs/dbraw/zinc/87/83/33/665878333.db2.gz NDXHHMIMSWDOOU-UHFFFAOYSA-N -1 1 311.367 0.577 50 0 DCAAMM CCCc1cc(C(=O)N2CCN(CC(=O)[O-])C(=O)[C@@H]2C)n[nH]1 ZINC000055576479 685062221 /nfs/dbraw/zinc/06/22/21/685062221.db2.gz FLIAEKCMBVTBJM-VIFPVBQESA-N -1 1 308.338 0.120 50 0 DCAAMM Cc1cc(C[C@@H]2CN(C(=O)c3ccc([O-])cn3)C[C@H]2O)[nH]n1 ZINC001704303792 1179965950 /nfs/dbraw/zinc/96/59/50/1179965950.db2.gz OORPFJOCFFQMAX-QMTHXVAHSA-N -1 1 302.334 0.494 50 0 DCAAMM CCOc1cccc([N-]S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1 ZINC000096870208 185390073 /nfs/dbraw/zinc/39/00/73/185390073.db2.gz BSYRCVWKNWJWKP-UHFFFAOYSA-N -1 1 311.319 0.263 50 0 DCAAMM O=C(c1ccco1)c1[nH][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000004601087 181129224 /nfs/dbraw/zinc/12/92/24/181129224.db2.gz VOKDMUBTCYKEKH-DGCLKSJQSA-N -1 1 309.281 0.980 50 0 DCAAMM CNC(=O)[C@H](C)OC(=O)c1sccc1[N-]S(C)(=O)=O ZINC000040138916 183039358 /nfs/dbraw/zinc/03/93/58/183039358.db2.gz YHNWCXLOHMIASP-LURJTMIESA-N -1 1 306.365 0.411 50 0 DCAAMM COCC(=O)Nc1cc(C2CC2)nn1-c1nc(C)cc(=O)[n-]1 ZINC000012123057 395687173 /nfs/dbraw/zinc/68/71/73/395687173.db2.gz DEBSJFLUTZMVRD-UHFFFAOYSA-N -1 1 303.322 0.726 50 0 DCAAMM Cc1ccc([C@H](CNC(=O)Nc2nn[n-]n2)N2CCOCC2)o1 ZINC000023213920 395692262 /nfs/dbraw/zinc/69/22/62/395692262.db2.gz JXTPYAOTVSYTFM-JTQLQIEISA-N -1 1 321.341 0.296 50 0 DCAAMM Cc1c(C(=O)[O-])sc2c1c(=O)n(C)c(=O)n2CCN(C)C ZINC000006759175 395683128 /nfs/dbraw/zinc/68/31/28/395683128.db2.gz WIYKHMDOHKVYBO-UHFFFAOYSA-N -1 1 311.363 0.330 50 0 DCAAMM O=S(=O)(C[C@@H](O)CO)c1nc(-c2ccc3c(c2)CCC3)n[n-]1 ZINC000195211912 395821645 /nfs/dbraw/zinc/82/16/45/395821645.db2.gz GJTGGESEOMWGNR-LBPRGKRZSA-N -1 1 323.374 0.087 50 0 DCAAMM O=S(=O)(C[C@@H](O)CO)c1n[n-]c(-c2ccc3c(c2)CCC3)n1 ZINC000195211912 395821647 /nfs/dbraw/zinc/82/16/47/395821647.db2.gz GJTGGESEOMWGNR-LBPRGKRZSA-N -1 1 323.374 0.087 50 0 DCAAMM CC(C)S(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1 ZINC000299793915 416068921 /nfs/dbraw/zinc/06/89/21/416068921.db2.gz IPMQUCPXXJVFHR-DTWKUNHWSA-N -1 1 302.356 0.033 50 0 DCAAMM CC(C)S(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2cnn[nH]2)C1 ZINC000299793915 416068923 /nfs/dbraw/zinc/06/89/23/416068923.db2.gz IPMQUCPXXJVFHR-DTWKUNHWSA-N -1 1 302.356 0.033 50 0 DCAAMM CCCCS(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1 ZINC000299801266 416071842 /nfs/dbraw/zinc/07/18/42/416071842.db2.gz XNMKLYLFIYHVNC-VHSXEESVSA-N -1 1 316.383 0.425 50 0 DCAAMM CCCCS(=O)(=O)N1C[C@H](CC(=O)[O-])[C@H](c2cnn[nH]2)C1 ZINC000299801266 416071846 /nfs/dbraw/zinc/07/18/46/416071846.db2.gz XNMKLYLFIYHVNC-VHSXEESVSA-N -1 1 316.383 0.425 50 0 DCAAMM O=S(=O)(Cc1ccccc1)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000575314505 417527435 /nfs/dbraw/zinc/52/74/35/417527435.db2.gz PZDOHCPVKUWGMW-LBPRGKRZSA-N -1 1 307.379 0.909 50 0 DCAAMM O=C([O-])COc1ccc(C[N@@H+]2CCC[C@](O)(CO)CC2)cc1 ZINC000215954047 545938782 /nfs/dbraw/zinc/93/87/82/545938782.db2.gz XALTWITZZUGQFM-MRXNPFEDSA-N -1 1 309.362 0.859 50 0 DCAAMM C/C=C/C[N@H+]1CCN(c2nc(C(N)=O)cs2)C[C@@H](C(=O)[O-])C1 ZINC000217170332 563713160 /nfs/dbraw/zinc/71/31/60/563713160.db2.gz XSMVDKZBHKLSME-PBKGFPTLSA-N -1 1 324.406 0.641 50 0 DCAAMM O=c1[nH]cc(C(F)(F)F)cc1[N-]S(=O)(=O)c1c[nH]cn1 ZINC000092354265 185313836 /nfs/dbraw/zinc/31/38/36/185313836.db2.gz CLULMZWNHSSRCF-UHFFFAOYSA-N -1 1 308.241 0.918 50 0 DCAAMM O=C([O-])C[C@H]1CN(C(=O)Cn2cccc2)C[C@H]1c1c[nH]nn1 ZINC000299790245 304084107 /nfs/dbraw/zinc/08/41/07/304084107.db2.gz BGRJSBAKGICUID-WDEREUQCSA-N -1 1 303.322 0.323 50 0 DCAAMM O=C([O-])C[C@H]1CN(C(=O)Cn2cccc2)C[C@H]1c1cnn[nH]1 ZINC000299790245 304084108 /nfs/dbraw/zinc/08/41/08/304084108.db2.gz BGRJSBAKGICUID-WDEREUQCSA-N -1 1 303.322 0.323 50 0 DCAAMM O=C(NCCn1cnnc1)c1cnc(-c2ccccc2)[n-]c1=O ZINC000091547551 193071446 /nfs/dbraw/zinc/07/14/46/193071446.db2.gz MPIGAUDTZQKKRC-UHFFFAOYSA-N -1 1 310.317 0.458 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)NCc2ccc(C)n2C)o1 ZINC000040513931 183088629 /nfs/dbraw/zinc/08/86/29/183088629.db2.gz PXGKZUNVDDOKEK-UHFFFAOYSA-N -1 1 311.363 0.765 50 0 DCAAMM COc1ccc(CN2CC[N@@H+](C)[C@H](C(=O)[O-])C2)cc1C(=O)[O-] ZINC000106705820 194245115 /nfs/dbraw/zinc/24/51/15/194245115.db2.gz LUZHAVGDVRUAAA-LBPRGKRZSA-N -1 1 308.334 0.594 50 0 DCAAMM CC(C)c1nccc(C(=O)N[C@@H](C)c2nc(CC(=O)[O-])n[nH]2)n1 ZINC000426383011 257252582 /nfs/dbraw/zinc/25/25/82/257252582.db2.gz DAUQTISMNSINKY-QMMMGPOBSA-N -1 1 318.337 0.836 50 0 DCAAMM CC(C)c1nccc(C(=O)N[C@@H](C)c2nnc(CC(=O)[O-])[nH]2)n1 ZINC000426383011 257252583 /nfs/dbraw/zinc/25/25/83/257252583.db2.gz DAUQTISMNSINKY-QMMMGPOBSA-N -1 1 318.337 0.836 50 0 DCAAMM NC(=O)c1nn(-c2cccc(Br)c2)c([O-])cc1=O ZINC000010275765 395686010 /nfs/dbraw/zinc/68/60/10/395686010.db2.gz MGPYXZJSJIEVCL-UHFFFAOYSA-N -1 1 310.107 0.800 50 0 DCAAMM COc1cc(C=CC([O-])=C2C(=O)NC(=O)N(C)C2=O)ccc1O ZINC000101399896 395764245 /nfs/dbraw/zinc/76/42/45/395764245.db2.gz ACMXXHOMOXDZBU-ZFILXNNPSA-N -1 1 318.285 0.934 50 0 DCAAMM Cc1[nH][nH]c(=O)c1CCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000101143336 395764292 /nfs/dbraw/zinc/76/42/92/395764292.db2.gz ONRQHMFOZWKRIS-SECBINFHSA-N -1 1 313.317 0.165 50 0 DCAAMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1nc(CC)n[nH]1 ZINC000239762499 395924032 /nfs/dbraw/zinc/92/40/32/395924032.db2.gz CLSAGQFIGAUMNG-UHFFFAOYSA-N -1 1 314.327 0.068 50 0 DCAAMM O=C(NCCn1nc2c(cc1=O)CCC2)c1cncc([O-])c1 ZINC000585150557 396642129 /nfs/dbraw/zinc/64/21/29/396642129.db2.gz QONSRDHJDCUDGL-UHFFFAOYSA-N -1 1 300.318 0.263 50 0 DCAAMM CC(C)(C)c1onc(OC[P@](=O)([O-])O)c1C[C@H]([NH3+])C(=O)[O-] ZINC000002047684 415124670 /nfs/dbraw/zinc/12/46/70/415124670.db2.gz AGSOOCUNMTYPSE-ZETCQYMHSA-N -1 1 322.254 0.441 50 0 aggregator,in-vivo DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)o1 ZINC000027907438 415171410 /nfs/dbraw/zinc/17/14/10/415171410.db2.gz IPUYFUNCGLMOER-DTWKUNHWSA-N -1 1 302.352 0.485 50 0 DCAAMM COc1ccc(CCN2C(=O)O[C@@H]3CN(CC(=O)[O-])C[C@@H]32)cc1 ZINC000067725203 415386652 /nfs/dbraw/zinc/38/66/52/415386652.db2.gz JPGVZQIMFLFNFP-UONOGXRCSA-N -1 1 320.345 0.827 50 0 DCAAMM COCC1(C(=O)N2C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C2)CCC1 ZINC000299776898 416067628 /nfs/dbraw/zinc/06/76/28/416067628.db2.gz HWKMIVZISITTCV-WDEREUQCSA-N -1 1 322.365 0.638 50 0 DCAAMM COCC1(C(=O)N2C[C@H](CC(=O)[O-])[C@H](c3cnn[nH]3)C2)CCC1 ZINC000299776898 416067629 /nfs/dbraw/zinc/06/76/29/416067629.db2.gz HWKMIVZISITTCV-WDEREUQCSA-N -1 1 322.365 0.638 50 0 DCAAMM CCc1nnc(N2C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C2)s1 ZINC000299781296 416067760 /nfs/dbraw/zinc/06/77/60/416067760.db2.gz OHKURZVZHOFWMF-JGVFFNPUSA-N -1 1 308.367 0.913 50 0 DCAAMM CCc1nnc(N2C[C@H](CC(=O)[O-])[C@H](c3cnn[nH]3)C2)s1 ZINC000299781296 416067761 /nfs/dbraw/zinc/06/77/61/416067761.db2.gz OHKURZVZHOFWMF-JGVFFNPUSA-N -1 1 308.367 0.913 50 0 DCAAMM CC(C)c1nc(CCNC(=O)Cc2cc(=O)[n-][nH]c2=O)cs1 ZINC000244595076 416330368 /nfs/dbraw/zinc/33/03/68/416330368.db2.gz DODXJOFXWXRTNQ-UHFFFAOYSA-N -1 1 322.390 0.545 50 0 DCAAMM CO[C@H]1C[N@@H+](C)C[C@@H]1NS(=O)(=O)CCOc1ccccc1 ZINC000534664785 334318548 /nfs/dbraw/zinc/31/85/48/334318548.db2.gz VSICRRPVFBVRQD-KBPBESRZSA-N -1 1 314.407 0.314 50 0 DCAAMM CCN(CC)CCS(=O)(=O)[N-]c1nc(OC)cc(OC)n1 ZINC000328594554 517639470 /nfs/dbraw/zinc/63/94/70/517639470.db2.gz UALAWVHOYNSIQV-UHFFFAOYSA-N -1 1 318.399 0.577 50 0 DCAAMM CNS(=O)(=O)c1ccccc1CNC(=O)c1cncc([O-])c1 ZINC000095395267 185352514 /nfs/dbraw/zinc/35/25/14/185352514.db2.gz ZQNPOZCYIABZFI-UHFFFAOYSA-N -1 1 321.358 0.625 50 0 DCAAMM Cc1n[n-]c(=S)n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O ZINC000004717558 181141586 /nfs/dbraw/zinc/14/15/86/181141586.db2.gz URPSZNUOUKZVTN-UHFFFAOYSA-N -1 1 320.330 0.977 50 0 DCAAMM O=C([O-])c1n[nH]cc1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](c2ccccn2)C1 ZINC000091737096 193099184 /nfs/dbraw/zinc/09/91/84/193099184.db2.gz QGSRYXIDJSQDHT-GHMZBOCLSA-N -1 1 316.317 0.803 50 0 DCAAMM O=C(NCCN1CCCS1(=O)=O)c1cc(Cl)ccc1[O-] ZINC000058213793 184089252 /nfs/dbraw/zinc/08/92/52/184089252.db2.gz DFKLVTKBXSRPND-UHFFFAOYSA-N -1 1 318.782 0.811 50 0 DCAAMM O=C(NCCc1noc(CO)n1)c1cn[nH]c1-c1cccs1 ZINC000426571564 257246029 /nfs/dbraw/zinc/24/60/29/257246029.db2.gz FUPPTHOVQSXKEA-UHFFFAOYSA-N -1 1 319.346 0.986 50 0 DCAAMM Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NC[C@@H](O)CO ZINC000008764981 395684927 /nfs/dbraw/zinc/68/49/27/395684927.db2.gz RQTLWWXXFXUQSF-LLVKDONJSA-N -1 1 321.329 0.209 50 0 biogenic DCAAMM O=C([O-])/C=C\C(=O)Nc1ccc(N2CCN(CCO)CC2)cc1 ZINC000033312460 395716956 /nfs/dbraw/zinc/71/69/56/395716956.db2.gz KXYOOBMDQBZUQX-WAYWQWQTSA-N -1 1 319.361 0.380 50 0 DCAAMM Cc1ccnn1CC(=O)Nn1c(=O)c2ccccc2[n-]c1=S ZINC000102004969 395768770 /nfs/dbraw/zinc/76/87/70/395768770.db2.gz VTOJSIOBGDILOJ-UHFFFAOYSA-N -1 1 315.358 0.960 50 0 DCAAMM Cc1cnn(CC(=O)Nn2c(=O)c3ccccc3[n-]c2=S)c1 ZINC000102004293 395768908 /nfs/dbraw/zinc/76/89/08/395768908.db2.gz XNXUWBZKSPUIPC-UHFFFAOYSA-N -1 1 315.358 0.960 50 0 DCAAMM O=C([O-])[C@@H](CC(=O)Nc1cccc(O)c1)CN1CCOCC1 ZINC000071283530 396112110 /nfs/dbraw/zinc/11/21/10/396112110.db2.gz SKKJEUBIZISPFK-NSHDSACASA-N -1 1 308.334 0.754 50 0 DCAAMM COc1ccc(-c2n[nH]c(CNC(=O)C3(C(=O)[O-])CC3)n2)cc1 ZINC000262241821 396114468 /nfs/dbraw/zinc/11/44/68/396114468.db2.gz OSITZKUSVWEBLI-UHFFFAOYSA-N -1 1 316.317 0.961 50 0 DCAAMM COc1ccc(-c2nc(CNC(=O)C3(C(=O)[O-])CC3)n[nH]2)cc1 ZINC000262241821 396114471 /nfs/dbraw/zinc/11/44/71/396114471.db2.gz OSITZKUSVWEBLI-UHFFFAOYSA-N -1 1 316.317 0.961 50 0 DCAAMM C[C@H](CN(C)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1nn[n-]n1 ZINC000183441289 396269886 /nfs/dbraw/zinc/26/98/86/396269886.db2.gz AVIZVCPGVVQAAS-GHMZBOCLSA-N -1 1 320.397 0.553 50 0 DCAAMM O=C([O-])c1ccc(CN2CCN(CCn3cncn3)CC2)cc1 ZINC000077437382 396222067 /nfs/dbraw/zinc/22/20/67/396222067.db2.gz XCZHTGSKKBFEOA-UHFFFAOYSA-N -1 1 315.377 0.794 50 0 DCAAMM C[N@H+]1CCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C[C@H]1C(=O)[O-] ZINC000067934712 415391382 /nfs/dbraw/zinc/39/13/82/415391382.db2.gz PKYDMQMEHHRFOD-ZDUSSCGKSA-N -1 1 319.361 0.095 50 0 DCAAMM CN1CCN(C(=O)c2cc3c([nH]c2=O)CCCC3)C[C@H]1C(=O)[O-] ZINC000067934712 415391390 /nfs/dbraw/zinc/39/13/90/415391390.db2.gz PKYDMQMEHHRFOD-ZDUSSCGKSA-N -1 1 319.361 0.095 50 0 DCAAMM C[C@H](C(N)=O)S(=O)(=O)c1n[n-]c(CCC2CCCC2)n1 ZINC000069300237 415397309 /nfs/dbraw/zinc/39/73/09/415397309.db2.gz DPBPTCZFIGQXQW-MRVPVSSYSA-N -1 1 300.384 0.575 50 0 DCAAMM COc1ccc(OC)c(CC(=O)N2CCN(C)[C@H](C(=O)[O-])C2)c1 ZINC000067689154 415383832 /nfs/dbraw/zinc/38/38/32/415383832.db2.gz GEOAKFVBNONMCB-ZDUSSCGKSA-N -1 1 322.361 0.474 50 0 DCAAMM Cn1c(=O)[nH]c([O-])c(C2=NN[C@H](c3ccc(F)cc3)C2)c1=O ZINC000101763746 415596351 /nfs/dbraw/zinc/59/63/51/415596351.db2.gz OYWDGBONZIZBIX-VIFPVBQESA-N -1 1 304.281 0.357 50 0 DCAAMM CCCn1cc(NC(=O)N2CCc3[n-][nH]c(=O)c3CC2)nn1 ZINC000299781647 416067776 /nfs/dbraw/zinc/06/77/76/416067776.db2.gz DXCPVEQPUTYWDD-UHFFFAOYSA-N -1 1 305.342 0.337 50 0 DCAAMM Cn1cc(S(=O)(=O)[N-]C2CCCCCC2)c(=O)n(C)c1=O ZINC000004337650 294271199 /nfs/dbraw/zinc/27/11/99/294271199.db2.gz CXEXWNCYBZKDPS-UHFFFAOYSA-N -1 1 315.395 0.085 50 0 DCAAMM CCc1cc(N2CCO[C@H](C(=O)[O-])C2)nc(N2CCCC2)n1 ZINC001704303807 1179966419 /nfs/dbraw/zinc/96/64/19/1179966419.db2.gz BHNGFRKRKORBFK-LBPRGKRZSA-N -1 1 306.366 0.929 50 0 DCAAMM Cc1cc(=O)n2nc(Cc3n[nH]c([C@H]4CCOC4)n3)[n-]c2n1 ZINC000825138863 758798468 /nfs/dbraw/zinc/79/84/68/758798468.db2.gz CWAIEFTZLRZASF-QMMMGPOBSA-N -1 1 301.310 0.351 50 0 DCAAMM CCOC(=O)c1cc(S(=O)(=O)NCc2ccccn2)[n-]n1 ZINC000021096581 182265392 /nfs/dbraw/zinc/26/53/92/182265392.db2.gz FZMPTIOVLQWTJS-UHFFFAOYSA-N -1 1 310.335 0.460 50 0 DCAAMM CCOC(=O)c1cc(S(=O)(=O)NCc2ccccn2)n[n-]1 ZINC000021096581 182265394 /nfs/dbraw/zinc/26/53/94/182265394.db2.gz FZMPTIOVLQWTJS-UHFFFAOYSA-N -1 1 310.335 0.460 50 0 DCAAMM O=C(CSc1nc2[nH]cnc2c(=O)[n-]1)NC[C@@H]1CCCO1 ZINC000021807785 182292121 /nfs/dbraw/zinc/29/21/21/182292121.db2.gz FHMVWQXOLRWZRI-ZETCQYMHSA-N -1 1 309.351 0.446 50 0 DCAAMM Cc1ccc(-c2nnn(Cc3nn[n-]n3)n2)cc1-n1cccn1 ZINC000039389358 183018877 /nfs/dbraw/zinc/01/88/77/183018877.db2.gz HZGKKYDXOSQEPS-UHFFFAOYSA-N -1 1 308.309 0.396 50 0 DCAAMM CCOc1ccccc1NC(=O)CC(=O)N[C@H](C)c1nn[n-]n1 ZINC000065383191 184332471 /nfs/dbraw/zinc/33/24/71/184332471.db2.gz AOLKUJNITJECTN-SECBINFHSA-N -1 1 318.337 0.804 50 0 DCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccc2c(c1)OCO2 ZINC000426405125 257250862 /nfs/dbraw/zinc/25/08/62/257250862.db2.gz KNJDCSAZSYUJMU-NSHDSACASA-N -1 1 317.301 0.493 50 0 DCAAMM COCCS(=O)(=O)[N-]c1cc(N2CCNC2=O)ccc1F ZINC000253421220 396028172 /nfs/dbraw/zinc/02/81/72/396028172.db2.gz SAYTVGPFBJYMLC-UHFFFAOYSA-N -1 1 317.342 0.743 50 0 DCAAMM C[C@H](Cn1cncn1)[N-]S(=O)(=O)c1cccc(F)c1F ZINC000069737932 396088808 /nfs/dbraw/zinc/08/88/08/396088808.db2.gz DDCNBBXLIAGGNZ-MRVPVSSYSA-N -1 1 302.306 0.923 50 0 DCAAMM O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000169785272 396092661 /nfs/dbraw/zinc/09/26/61/396092661.db2.gz KWXVEEJMODNQFY-SECBINFHSA-N -1 1 311.342 0.907 50 0 DCAAMM Cc1onc(N)c1S(=O)(=O)[N-]C[C@H]1CCO[C@@H]1C(C)C ZINC000290833498 396473504 /nfs/dbraw/zinc/47/35/04/396473504.db2.gz USNXTEXURRXMBC-NXEZZACHSA-N -1 1 303.384 0.905 50 0 DCAAMM CC(=O)N1CCC2(C[C@@H](C(=O)[O-])N(Cc3ncc[nH]3)C2)CC1 ZINC000072426572 415413548 /nfs/dbraw/zinc/41/35/48/415413548.db2.gz RAQCQHJIFOCROI-LBPRGKRZSA-N -1 1 306.366 0.697 50 0 DCAAMM CCCOC(=O)CCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000075134056 415438121 /nfs/dbraw/zinc/43/81/21/415438121.db2.gz VUIRIMFCUVDHPO-UHFFFAOYSA-N -1 1 303.318 0.996 50 0 DCAAMM Cc1nc(N)nc(N[C@@H](C)Cn2cncn2)c1CCC(=O)[O-] ZINC000095364113 415555410 /nfs/dbraw/zinc/55/54/10/415555410.db2.gz FVACBDILTAHVMD-QMMMGPOBSA-N -1 1 305.342 0.477 50 0 DCAAMM Cc1cc(C)nc(S[C@H](C)C(=O)NCCc2nn[n-]n2)n1 ZINC000299768976 416066113 /nfs/dbraw/zinc/06/61/13/416066113.db2.gz KQFSRLWEGWKBPR-SECBINFHSA-N -1 1 307.383 0.446 50 0 DCAAMM Cc1[nH]ccc1C(=O)N1C[C@H](CC(=O)[O-])[C@H](c2c[nH]nn2)C1 ZINC000299784742 416066906 /nfs/dbraw/zinc/06/69/06/416066906.db2.gz MSYWFGMEBQLKCP-GXSJLCMTSA-N -1 1 303.322 0.772 50 0 DCAAMM Cc1[nH]ccc1C(=O)N1C[C@H](CC(=O)[O-])[C@H](c2cnn[nH]2)C1 ZINC000299784742 416066910 /nfs/dbraw/zinc/06/69/10/416066910.db2.gz MSYWFGMEBQLKCP-GXSJLCMTSA-N -1 1 303.322 0.772 50 0 DCAAMM Cn1ccnc1[C@@H](O)C1CCN(Cc2c[nH]nc2C(=O)[O-])CC1 ZINC000215660366 416327278 /nfs/dbraw/zinc/32/72/78/416327278.db2.gz HIYULIJJTJWGEE-ZDUSSCGKSA-N -1 1 319.365 0.787 50 0 DCAAMM O=C(COC[C@@H]1CCCCO1)N1CCc2[n-][nH]c(=O)c2CC1 ZINC000244659701 416330878 /nfs/dbraw/zinc/33/08/78/416330878.db2.gz HHKHMUBLRRZTMK-NSHDSACASA-N -1 1 309.366 0.216 50 0 DCAAMM CN1CCN(c2ccc(N3CCC[C@@H](C(=O)[O-])C3)nn2)CC1 ZINC000032918891 290058184 /nfs/dbraw/zinc/05/81/84/290058184.db2.gz ZBFFJMBFCYICDH-GFCCVEGCSA-N -1 1 305.382 0.529 50 0 DCAAMM COc1ccc([C@@H](C(=O)[O-])N2CCC(CO)CC2)c(OC)n1 ZINC000095362471 295203024 /nfs/dbraw/zinc/20/30/24/295203024.db2.gz CEEZXXVXDFTXBN-ZDUSSCGKSA-N -1 1 310.350 0.929 50 0 DCAAMM CC1(C)CNC(=O)[C@H]1[N-]S(=O)(=O)c1ccc(F)c(F)c1F ZINC000585094202 546303434 /nfs/dbraw/zinc/30/34/34/546303434.db2.gz OLYBAGYRFSNTCS-SNVBAGLBSA-N -1 1 322.308 0.907 50 0 DCAAMM Cc1nn(C)c2nc(-c3cccnc3)nc(NCc3nn[n-]n3)c12 ZINC000072435661 658747911 /nfs/dbraw/zinc/74/79/11/658747911.db2.gz PFGJZCYLOLZVLE-UHFFFAOYSA-N -1 1 322.336 0.859 50 0 DCAAMM Cc1ccc2n[nH]c(C(=O)N3CCC(O)(C(=O)[O-])CC3)c2c1 ZINC000071752785 685074026 /nfs/dbraw/zinc/07/40/26/685074026.db2.gz LJYNFCFNILKOAL-UHFFFAOYSA-N -1 1 303.318 0.923 50 0 DCAAMM COC(=O)c1c(NC(=O)[C@H](C)CSC)n[n-]c1OCCO ZINC000585130098 766292132 /nfs/dbraw/zinc/29/21/32/766292132.db2.gz HQGNSTCOBQVZJL-SSDOTTSWSA-N -1 1 317.367 0.505 50 0 DCAAMM COC(=O)c1c(OCCO)n[n-]c1NC(=O)[C@H](C)CSC ZINC000585130098 766292138 /nfs/dbraw/zinc/29/21/38/766292138.db2.gz HQGNSTCOBQVZJL-SSDOTTSWSA-N -1 1 317.367 0.505 50 0 DCAAMM O=c1[nH]cc(S(=O)(=O)[N-]c2cccc(Cl)c2)c(=O)[nH]1 ZINC000004480008 181112837 /nfs/dbraw/zinc/11/28/37/181112837.db2.gz XBWGRPYEUUDFDU-UHFFFAOYSA-N -1 1 301.711 0.517 50 0 DCAAMM COC(=O)C[C@@H](C(=O)OC)[P@@](=O)([O-])CN1CCCCC1 ZINC000020220462 291101021 /nfs/dbraw/zinc/10/10/21/291101021.db2.gz NIPWVBSCZQHZRL-JTQLQIEISA-N -1 1 307.283 0.805 50 0 DCAAMM COC(=O)C[C@@H](C(=O)OC)[P@](=O)([O-])CN1CCCCC1 ZINC000020220462 291101023 /nfs/dbraw/zinc/10/10/23/291101023.db2.gz NIPWVBSCZQHZRL-JTQLQIEISA-N -1 1 307.283 0.805 50 0 DCAAMM COc1cccc(CC(=O)N2CCN([C@H](C)C(=O)[O-])CC2)c1 ZINC000237372221 202246118 /nfs/dbraw/zinc/24/61/18/202246118.db2.gz RSMHSBCMTBMIFT-GFCCVEGCSA-N -1 1 306.362 0.855 50 0 DCAAMM Cn1ncnc1CS(=O)(=O)c1nc(Cc2cccs2)n[n-]1 ZINC000195162854 201350401 /nfs/dbraw/zinc/35/04/01/201350401.db2.gz JYDVNQMIIYIWHX-UHFFFAOYSA-N -1 1 324.391 0.559 50 0 DCAAMM Cn1ncnc1CS(=O)(=O)c1n[n-]c(Cc2cccs2)n1 ZINC000195162854 201350408 /nfs/dbraw/zinc/35/04/08/201350408.db2.gz JYDVNQMIIYIWHX-UHFFFAOYSA-N -1 1 324.391 0.559 50 0 DCAAMM O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1Cc1ccccc1 ZINC000299770159 304138097 /nfs/dbraw/zinc/13/80/97/304138097.db2.gz QTNQWDLMPHUNMM-ILXRZTDVSA-N -1 1 318.373 0.697 50 0 DCAAMM CCC(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000022471101 182322932 /nfs/dbraw/zinc/32/29/32/182322932.db2.gz CSCWOCOBKWUVLA-UHFFFAOYSA-N -1 1 302.334 0.569 50 0 DCAAMM O=c1ccc(=O)n(CN2CCN(Cc3ccccc3)CC2)[n-]1 ZINC000022874088 182338633 /nfs/dbraw/zinc/33/86/33/182338633.db2.gz YNFAPDZMRDLLNE-UHFFFAOYSA-N -1 1 300.362 0.724 50 0 DCAAMM CNC(=O)[C@@H](C)OC(=O)c1sccc1[N-]S(C)(=O)=O ZINC000040138917 183039381 /nfs/dbraw/zinc/03/93/81/183039381.db2.gz YHNWCXLOHMIASP-ZCFIWIBFSA-N -1 1 306.365 0.411 50 0 DCAAMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2c(c1)OCCO2 ZINC000378702414 257241813 /nfs/dbraw/zinc/24/18/13/257241813.db2.gz KQCYQZQJKVPSPN-NSHDSACASA-N -1 1 317.301 0.607 50 0 DCAAMM Nc1cc(=O)[n-]c(SCc2cc(=O)n3ccsc3n2)n1 ZINC000008231166 395684308 /nfs/dbraw/zinc/68/43/08/395684308.db2.gz MCTGTGLNYABESG-UHFFFAOYSA-N -1 1 307.360 0.714 50 0 DCAAMM COC(=O)[C@H](CO)[N-]S(=O)(=O)/C=C\c1ccccc1Cl ZINC000222138778 395852019 /nfs/dbraw/zinc/85/20/19/395852019.db2.gz PSAQRVGUABWCMC-ZADCQDASSA-N -1 1 319.766 0.764 50 0 DCAAMM CN1CCN(C(=O)Cc2ccc3c(c2)OCO3)C[C@@H]1C(=O)[O-] ZINC000067774851 396033427 /nfs/dbraw/zinc/03/34/27/396033427.db2.gz AMUOPYAJFWNHMP-LLVKDONJSA-N -1 1 306.318 0.185 50 0 DCAAMM COc1cccc2c1CCc1c(C(=O)Nc3nn[n-]n3)n[nH]c1-2 ZINC000170625733 416027061 /nfs/dbraw/zinc/02/70/61/416027061.db2.gz QISMOUNDHHTTQU-UHFFFAOYSA-N -1 1 311.305 0.949 50 0 DCAAMM O=C([O-])[C@H]1CN(C(=O)c2[nH]cnc2-c2ccccc2)CCN1 ZINC000071523846 685074130 /nfs/dbraw/zinc/07/41/30/685074130.db2.gz ZKVQZCICOPTLIB-LLVKDONJSA-N -1 1 300.318 0.575 50 0 DCAAMM COc1ccc(C(=O)[O-])cc1C[N@H+]1CC[C@H](C(=O)[O-])[C@H](O)C1 ZINC001704280221 1179958765 /nfs/dbraw/zinc/95/87/65/1179958765.db2.gz WAUXGXJZKFOHED-NWDGAFQWSA-N -1 1 309.318 0.661 50 0 DCAAMM O=c1[n-]c(CN[C@H]2CCC(=O)N(Cc3ccccc3)C2)n[nH]1 ZINC000828256446 758965156 /nfs/dbraw/zinc/96/51/56/758965156.db2.gz HQCJHKNRZVKPKC-LBPRGKRZSA-N -1 1 301.350 0.791 50 0 DCAAMM COc1cc(C(=O)N[C@@H](CCSC)c2nn[n-]n2)sn1 ZINC000585131209 766292774 /nfs/dbraw/zinc/29/27/74/766292774.db2.gz ONGVEOJJZBNFQM-LURJTMIESA-N -1 1 314.396 0.889 50 0 DCAAMM Cc1cc(=O)[n-]c(S[C@H](C)C(=O)N2CCn3cncc3C2)n1 ZINC000072144279 191051120 /nfs/dbraw/zinc/05/11/20/191051120.db2.gz MDPAGWMKXYMEBP-SNVBAGLBSA-N -1 1 319.390 0.798 50 0 DCAAMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000004495764 181115209 /nfs/dbraw/zinc/11/52/09/181115209.db2.gz WRDFHBPWCKPBOG-UHFFFAOYSA-N -1 1 315.738 0.826 50 0 DCAAMM COc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2nncs2)n1 ZINC000004999478 181187925 /nfs/dbraw/zinc/18/79/25/181187925.db2.gz LEZGLLSBFUHSAQ-RXMQYKEDSA-N -1 1 313.364 0.749 50 0 DCAAMM O=C(CCC(=O)c1ccc2c(c1)CCC2)NN1CC(=O)[N-]C1=O ZINC000040511924 183087157 /nfs/dbraw/zinc/08/71/57/183087157.db2.gz ZJHFUVVXMOHERA-UHFFFAOYSA-N -1 1 315.329 0.721 50 0 DCAAMM CC(=O)NCc1ccc(C(=O)CSc2nc(N)cc(=O)[n-]2)o1 ZINC000009636023 395685465 /nfs/dbraw/zinc/68/54/65/395685465.db2.gz WUQRIOQAJSFBKI-UHFFFAOYSA-N -1 1 322.346 0.556 50 0 DCAAMM Cc1cc(=O)[n-]c(SCC(=O)N[C@@H]2CC(=O)N(C(C)C)C2)n1 ZINC000219025777 395843740 /nfs/dbraw/zinc/84/37/40/395843740.db2.gz DOZJSYBWHWYEQZ-SNVBAGLBSA-N -1 1 324.406 0.296 50 0 DCAAMM CN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCOC[C@H]32)C1=O ZINC000230010044 395877334 /nfs/dbraw/zinc/87/73/34/395877334.db2.gz TZVQGAFUWZDPPL-BLLLJJGKSA-N -1 1 315.329 0.347 50 0 DCAAMM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@](C)(CO)S(=O)(=O)[O-] ZINC000140711620 395957016 /nfs/dbraw/zinc/95/70/16/395957016.db2.gz WCLOHCKSKIDBJY-YPMHNXCESA-N -1 1 312.347 0.664 50 0 DCAAMM Cc1[n-][nH]c(=O)c1CC(=O)N[C@H]1CCOC2(CCOCC2)C1 ZINC000077564754 396226277 /nfs/dbraw/zinc/22/62/77/396226277.db2.gz KIVLIFLOAQLDTK-NSHDSACASA-N -1 1 309.366 0.811 50 0 DCAAMM COC[C@@H]1C[C@H](OC)CN1C(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000343510644 415621365 /nfs/dbraw/zinc/62/13/65/415621365.db2.gz BXKZESNLZAJCGL-QWRGUYRKSA-N -1 1 317.345 0.799 50 0 DCAAMM C[C@H](C[N-]S(=O)(=O)c1ncn(C)c1Cl)N1CCOCC1 ZINC000030338092 331619664 /nfs/dbraw/zinc/61/96/64/331619664.db2.gz YPYCTBBPVAVXIC-SECBINFHSA-N -1 1 322.818 0.073 50 0 DCAAMM Cc1nc2ncc3c(ccn(Nc4nc(C)cc(=O)[n-]4)c3=O)n2n1 ZINC000013638735 282130881 /nfs/dbraw/zinc/13/08/81/282130881.db2.gz ILHICBHSNKANAK-UHFFFAOYSA-N -1 1 324.304 0.427 50 0 DCAAMM O=C([O-])[C@H]1CN(C(=O)CCc2n[nH]c3c2CCCC3)CCO1 ZINC000072423280 191158557 /nfs/dbraw/zinc/15/85/57/191158557.db2.gz FBIGYGOJJCPJRJ-CYBMUJFWSA-N -1 1 307.350 0.533 50 0 DCAAMM O=C([O-])[C@@H](Cc1cnc[nH]1)N1C(=O)c2ccc(F)cc2C1=O ZINC000006493920 181345626 /nfs/dbraw/zinc/34/56/26/181345626.db2.gz AAIQGMJGNONOTG-LLVKDONJSA-N -1 1 303.249 0.841 50 0 DCAAMM COc1ccc(CCn2c([O-])cc(=O)[nH]c2=S)cc1OC ZINC000006679032 181369273 /nfs/dbraw/zinc/36/92/73/181369273.db2.gz MSPRDGVAHUZLIS-UHFFFAOYSA-N -1 1 308.359 0.880 50 0 DCAAMM CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1ncn[n-]1 ZINC000023142345 182351433 /nfs/dbraw/zinc/35/14/33/182351433.db2.gz APEQDOVEGBLLMX-LLVKDONJSA-N -1 1 305.313 0.759 50 0 DCAAMM CCn1nc(C)c(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)[O-])c1C ZINC000426523306 257247662 /nfs/dbraw/zinc/24/76/62/257247662.db2.gz BEDUFEJVYGSAGL-NSHDSACASA-N -1 1 305.338 0.669 50 0 DCAAMM O=C([O-])c1ccccc1C(=O)N1CCN(Cc2nnc[nH]2)CC1 ZINC000426514610 257247925 /nfs/dbraw/zinc/24/79/25/257247925.db2.gz GBNANZGRIVOOSN-UHFFFAOYSA-N -1 1 315.333 0.461 50 0 DCAAMM COc1ccc([C@@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)cc1OC ZINC000009011843 395685055 /nfs/dbraw/zinc/68/50/55/395685055.db2.gz DKYOIAYZZLMQRA-QMMMGPOBSA-N -1 1 316.317 0.843 50 0 DCAAMM Cc1ccccc1C(=O)N[C@H](C(=O)Nc1ncn[n-]1)C(C)C ZINC000012974052 395688351 /nfs/dbraw/zinc/68/83/51/395688351.db2.gz FHBBGHQUTDQHFB-LBPRGKRZSA-N -1 1 301.350 0.928 50 0 DCAAMM Cc1ccc(-n2[n-]c(C(=O)N3CCNC[C@H]3C)cc2=O)cc1 ZINC000125205337 395902274 /nfs/dbraw/zinc/90/22/74/395902274.db2.gz IWBBSNSCWXPBQI-GFCCVEGCSA-N -1 1 300.362 0.908 50 0 DCAAMM Cc1[n-][nH]c(=O)c1CC(=O)N1CCN(C2CCCC2)C(=O)C1 ZINC000252509807 396022314 /nfs/dbraw/zinc/02/23/14/396022314.db2.gz YWBMXUVLTWJNCT-UHFFFAOYSA-N -1 1 306.366 0.167 50 0 DCAAMM COCc1nc([C@H]2C[C@H](NC(=O)[C@@H]3CCCO3)C2)cc(=O)[n-]1 ZINC000253535608 396029720 /nfs/dbraw/zinc/02/97/20/396029720.db2.gz ISFMGAIHIBIINT-NHCYSSNCSA-N -1 1 307.350 0.870 50 0 DCAAMM C[C@@H]1CCc2n[nH]c(C(=O)NCCn3[n-]c(=O)ccc3=O)c2C1 ZINC000067673300 396030939 /nfs/dbraw/zinc/03/09/39/396030939.db2.gz RBBJOMKFFMFIGG-SECBINFHSA-N -1 1 317.349 0.227 50 0 DCAAMM COc1ccc(C2(C(=O)N3CCN(C)[C@H](C(=O)[O-])C3)CC2)cc1 ZINC000067840924 396035411 /nfs/dbraw/zinc/03/54/11/396035411.db2.gz PUJAGAYLVGUWDG-AWEZNQCLSA-N -1 1 318.373 0.954 50 0 DCAAMM Cc1nc([C@H]2CCCN2C(=O)Cc2c(C)nc(C)[nH]c2=O)n[nH]1 ZINC000215440477 416327201 /nfs/dbraw/zinc/32/72/01/416327201.db2.gz MLBOMTHBJXJIFX-GFCCVEGCSA-N -1 1 316.365 0.719 50 0 DCAAMM CN1CCN(c2ccc(C(=O)NCc3n[nH]c(=O)[n-]3)cc2)CC1 ZINC000670443363 547093780 /nfs/dbraw/zinc/09/37/80/547093780.db2.gz NSIZVDOQLIJAPN-UHFFFAOYSA-N -1 1 316.365 0.192 50 0 DCAAMM O=C([O-])[C@@H]1CN(C(=O)c2[nH]cnc2-c2ccccc2)CCN1 ZINC000071523844 685073654 /nfs/dbraw/zinc/07/36/54/685073654.db2.gz ZKVQZCICOPTLIB-NSHDSACASA-N -1 1 300.318 0.575 50 0 DCAAMM CCc1cc(N2CCO[C@@H](C(=O)[O-])C2)nc(N2CCCC2)n1 ZINC001704303805 1179966713 /nfs/dbraw/zinc/96/67/13/1179966713.db2.gz BHNGFRKRKORBFK-GFCCVEGCSA-N -1 1 306.366 0.929 50 0 DCAAMM COc1ccc(OC)c([C@@H]2CCN(c3c([O-])c(=O)c3=O)C2)c1 ZINC000015768474 182014832 /nfs/dbraw/zinc/01/48/32/182014832.db2.gz KEWNKBXIXPOFCR-SECBINFHSA-N -1 1 303.314 0.999 50 0 DCAAMM CCC(=O)N(C)CCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000022471530 182322902 /nfs/dbraw/zinc/32/29/02/182322902.db2.gz AVCUGRGPLKEXJD-UHFFFAOYSA-N -1 1 316.361 0.911 50 0 DCAAMM CC(C)C(=O)NCCNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000022470628 182322937 /nfs/dbraw/zinc/32/29/37/182322937.db2.gz MZLYXRYOHORPHU-UHFFFAOYSA-N -1 1 302.334 0.425 50 0 biogenic DCAAMM O=C(c1ncccc1[O-])N1CC[C@H]2[C@H](C1)OCc1cnnn12 ZINC000299799703 296306080 /nfs/dbraw/zinc/30/60/80/296306080.db2.gz YNKPYBGWSDZILR-JQWIXIFHSA-N -1 1 301.306 0.365 50 0 DCAAMM COc1ccc(OC)c([C@@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)c1 ZINC000009108957 395685224 /nfs/dbraw/zinc/68/52/24/395685224.db2.gz VYSBRYKWYRKNSW-VIFPVBQESA-N -1 1 316.317 0.843 50 0 DCAAMM CC(C)OCCCNC(=O)c1c([O-])nc2ccccn2c1=O ZINC000009830200 395685644 /nfs/dbraw/zinc/68/56/44/395685644.db2.gz ZPVMYMYENGHRPZ-UHFFFAOYSA-N -1 1 305.334 0.945 50 0 DCAAMM O=C(CNC(=O)c1ccco1)Nc1n[n-]c(C(F)(F)F)n1 ZINC000036714248 395724491 /nfs/dbraw/zinc/72/44/91/395724491.db2.gz BOLGMHPJFOJEPS-UHFFFAOYSA-N -1 1 303.200 0.785 50 0 DCAAMM Cn1cnc(S(=O)(=O)[N-]CCCn2ccnc2)c1Cl ZINC000035186409 395719347 /nfs/dbraw/zinc/71/93/47/395719347.db2.gz XQCGSXLTSCSBOR-UHFFFAOYSA-N -1 1 303.775 0.639 50 0 DCAAMM COc1ccc([C@H](CC(N)=O)c2c(C)[n-][nH]c2=O)cc1CO ZINC000218392837 395843272 /nfs/dbraw/zinc/84/32/72/395843272.db2.gz ZYPLRACTUZAMCU-NSHDSACASA-N -1 1 305.334 0.520 50 0 DCAAMM O=C(CCC(=O)NC1CCCCCC1)NCCCc1nn[n-]n1 ZINC000055340871 395917633 /nfs/dbraw/zinc/91/76/33/395917633.db2.gz UESZNNJHKSZFIP-UHFFFAOYSA-N -1 1 322.413 0.868 50 0 DCAAMM O=C([O-])[C@@H]1CN(C(=O)CCc2c[nH]c3ccccc23)CCN1 ZINC000071779807 396115093 /nfs/dbraw/zinc/11/50/93/396115093.db2.gz IWJCMOLMBOXZFK-AWEZNQCLSA-N -1 1 301.346 0.986 50 0 DCAAMM Cn1c2ncn(CC(=O)c3ccc([O-])cc3)c2c(=O)n(C)c1=O ZINC000007064940 415137286 /nfs/dbraw/zinc/13/72/86/415137286.db2.gz YRYLFXGQIVFSAZ-UHFFFAOYSA-N -1 1 314.301 0.022 50 0 DCAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)o1 ZINC000027907426 415171669 /nfs/dbraw/zinc/17/16/69/415171669.db2.gz IPUYFUNCGLMOER-IUCAKERBSA-N -1 1 302.352 0.485 50 0 DCAAMM O=C([O-])COc1ccc(CN2CCc3[nH]nc(CO)c3C2)cc1 ZINC000216181894 416327574 /nfs/dbraw/zinc/32/75/74/416327574.db2.gz XNXRZEAYEUVWID-UHFFFAOYSA-N -1 1 317.345 0.924 50 0 DCAAMM COc1cccc([C@@H]2CC(=O)Nc3c2c(=O)nc2[n-]cnn23)c1 ZINC000013544200 295315079 /nfs/dbraw/zinc/31/50/79/295315079.db2.gz SAHLSUNCFGLPFM-JTQLQIEISA-N -1 1 311.301 0.900 50 0 DCAAMM CC(=O)c1cnc(N[C@@H](C)c2nc(CC(=O)[O-])n[nH]2)nc1C ZINC001772709023 1157846196 /nfs/dbraw/zinc/84/61/96/1157846196.db2.gz MHSJRSRERPCVQC-ZETCQYMHSA-N -1 1 304.310 0.906 50 0 DCAAMM CC(=O)c1cnc(N[C@@H](C)c2nnc(CC(=O)[O-])[nH]2)nc1C ZINC001772709023 1157846202 /nfs/dbraw/zinc/84/62/02/1157846202.db2.gz MHSJRSRERPCVQC-ZETCQYMHSA-N -1 1 304.310 0.906 50 0 DCAAMM CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CCC[C@H]1c1nn[n-]n1 ZINC000585087438 766274147 /nfs/dbraw/zinc/27/41/47/766274147.db2.gz HLOBKZDCDUPUDS-VHSXEESVSA-N -1 1 322.369 0.873 50 0 DCAAMM COC(=O)C[C@H](C(=O)OC)[P@@](=O)([O-])CN1CCCCC1 ZINC000020220463 291136605 /nfs/dbraw/zinc/13/66/05/291136605.db2.gz NIPWVBSCZQHZRL-SNVBAGLBSA-N -1 1 307.283 0.805 50 0 DCAAMM COC(=O)C[C@H](C(=O)OC)[P@](=O)([O-])CN1CCCCC1 ZINC000020220463 291136607 /nfs/dbraw/zinc/13/66/07/291136607.db2.gz NIPWVBSCZQHZRL-SNVBAGLBSA-N -1 1 307.283 0.805 50 0 DCAAMM C[C@@H](NC(=O)c1cc(C2CC2)n[nH]1)c1nc(CC(=O)[O-])n[nH]1 ZINC000426589885 257246050 /nfs/dbraw/zinc/24/60/50/257246050.db2.gz AQUGDJFAVCQSLO-ZCFIWIBFSA-N -1 1 304.310 0.523 50 0 DCAAMM C[C@@H](NC(=O)c1cc(C2CC2)n[nH]1)c1nnc(CC(=O)[O-])[nH]1 ZINC000426589885 257246052 /nfs/dbraw/zinc/24/60/52/257246052.db2.gz AQUGDJFAVCQSLO-ZCFIWIBFSA-N -1 1 304.310 0.523 50 0 DCAAMM COc1ccc(C(=O)Nc2cc(=O)nc3[n-]cnn32)cc1OC ZINC000009319860 395685272 /nfs/dbraw/zinc/68/52/72/395685272.db2.gz JPMIZJDRXUPTGM-UHFFFAOYSA-N -1 1 315.289 0.687 50 0 DCAAMM Cc1nc(SCC(=O)NCc2ccco2)[n-]c(=O)c1CCO ZINC000011905764 395686907 /nfs/dbraw/zinc/68/69/07/395686907.db2.gz PFRNZPXWTDDEJV-UHFFFAOYSA-N -1 1 323.374 0.615 50 0 DCAAMM O=C([O-])c1cc(S(=O)(=O)NCCN2CCCC2)ccc1F ZINC000013093524 395688403 /nfs/dbraw/zinc/68/84/03/395688403.db2.gz FNWHTFGBUJAJQE-UHFFFAOYSA-N -1 1 316.354 0.898 50 0 DCAAMM CCS(=O)(=O)c1ccc(O)c(NC(=O)COCC(=O)[O-])c1 ZINC000000147859 395679972 /nfs/dbraw/zinc/67/99/72/395679972.db2.gz JDOVLFRUCHLNOW-UHFFFAOYSA-N -1 1 317.319 0.226 50 0 DCAAMM CSc1cccc([N-]S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1 ZINC000033327120 395716999 /nfs/dbraw/zinc/71/69/99/395716999.db2.gz RNJOZVOGLJSNGS-UHFFFAOYSA-N -1 1 313.360 0.998 50 0 DCAAMM CCc1nsc([N-]c2cnn(CC(=O)N3CCOCC3)c2)n1 ZINC000092656869 395732264 /nfs/dbraw/zinc/73/22/64/395732264.db2.gz LFEOOCZCXJOQGV-UHFFFAOYSA-N -1 1 322.394 0.899 50 0 DCAAMM COC(=O)c1ccc([O-])c(NC(=O)CCCS(C)(=O)=O)c1 ZINC000225737578 395862729 /nfs/dbraw/zinc/86/27/29/395862729.db2.gz SHGPVPUTNPVMSM-UHFFFAOYSA-N -1 1 315.347 0.942 50 0 DCAAMM CNS(=O)(=O)c1ccc(CNC(=O)c2ncccc2[O-])cc1 ZINC000069595366 396084832 /nfs/dbraw/zinc/08/48/32/396084832.db2.gz IIVMNFFLPFMZHJ-UHFFFAOYSA-N -1 1 321.358 0.625 50 0 DCAAMM O=C(c1ncccc1[O-])N1CC[C@@H](Nc2ncccn2)[C@H](O)C1 ZINC000299784838 396714159 /nfs/dbraw/zinc/71/41/59/396714159.db2.gz PFKYISXNDNCFRK-ZYHUDNBSSA-N -1 1 315.333 0.265 50 0 DCAAMM COc1c2c(c([N-]S(C)(=O)=O)c3c1CN(C)CC3)OCO2 ZINC000032124356 286188362 /nfs/dbraw/zinc/18/83/62/286188362.db2.gz WZHOVUBMCFBSHU-UHFFFAOYSA-N -1 1 314.363 0.783 50 0 biogenic DCAAMM CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(Cc1ccncc1)CC2 ZINC000095355522 415551568 /nfs/dbraw/zinc/55/15/68/415551568.db2.gz WXCMWAFRISTNGF-ZDUSSCGKSA-N -1 1 303.362 0.979 50 0 DCAAMM O=C(c1ncccc1[O-])N1CCCO[C@H](Cn2cccn2)C1 ZINC000215107538 416327130 /nfs/dbraw/zinc/32/71/30/416327130.db2.gz RPHJKXMGCPFOIB-LBPRGKRZSA-N -1 1 302.334 0.915 50 0 DCAAMM O=C([O-])CN1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000238162940 416329714 /nfs/dbraw/zinc/32/97/14/416329714.db2.gz YXYFMOOZVUQEFG-CQSZACIVSA-N -1 1 303.362 0.494 50 0 DCAAMM COc1ccccc1C(=O)N1CCC(O)(c2nn[n-]n2)CC1 ZINC000521394091 332201109 /nfs/dbraw/zinc/20/11/09/332201109.db2.gz JQSIABSNHLFRPO-UHFFFAOYSA-N -1 1 303.322 0.332 50 0 DCAAMM CO[C@H]1C[C@@H](CN(C)C(=O)c2ccc(C(=O)[O-])c(C)n2)N(C)C1 ZINC000888096493 661174220 /nfs/dbraw/zinc/17/42/20/661174220.db2.gz YDHRELMDQQPLOR-RYUDHWBXSA-N -1 1 321.377 0.879 50 0 DCAAMM CCCc1ccc(S(=O)(=O)[N-]c2n[nH]nc2C(=O)NC)cc1 ZINC000874434383 665175260 /nfs/dbraw/zinc/17/52/60/665175260.db2.gz MULJTGBFQJQFEK-UHFFFAOYSA-N -1 1 323.378 0.918 50 0 DCAAMM CCCc1cc(C(=O)N2CCN(CC(=O)[O-])C(=O)[C@H]2C)n[nH]1 ZINC000055576481 685062557 /nfs/dbraw/zinc/06/25/57/685062557.db2.gz FLIAEKCMBVTBJM-SECBINFHSA-N -1 1 308.338 0.120 50 0 DCAAMM CN1CCN(C(=O)Cc2c[nH]c3ccccc23)C[C@H]1C(=O)[O-] ZINC000067833902 685070200 /nfs/dbraw/zinc/07/02/00/685070200.db2.gz FRHVSBONFUQOAE-AWEZNQCLSA-N -1 1 301.346 0.938 50 0 DCAAMM COc1ccc(CCCC(=O)N2CCN[C@@H](C(=O)[O-])C2)cc1 ZINC000071759959 685073845 /nfs/dbraw/zinc/07/38/45/685073845.db2.gz NDXPMUSGIYUPIH-CQSZACIVSA-N -1 1 306.362 0.903 50 0 DCAAMM COc1ccc(C(=O)N[C@H](CO)c2n[n-]c(=S)n2C)cc1 ZINC000004520751 181119303 /nfs/dbraw/zinc/11/93/03/181119303.db2.gz NUZMHOQWCMWXFJ-SNVBAGLBSA-N -1 1 308.363 0.950 50 0 DCAAMM CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(Cc1cccnc1)CC2 ZINC000095376881 193438011 /nfs/dbraw/zinc/43/80/11/193438011.db2.gz HEYJKCBSSFMMAJ-ZDUSSCGKSA-N -1 1 303.362 0.979 50 0 DCAAMM CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)NCCCc1nn[n-]n1 ZINC000426428965 257249932 /nfs/dbraw/zinc/24/99/32/257249932.db2.gz MYSNKFNKFOTOJV-UHFFFAOYSA-N -1 1 320.401 0.995 50 0 DCAAMM O=C(Nc1nnn[n-]1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000010386621 395686068 /nfs/dbraw/zinc/68/60/68/395686068.db2.gz QFSZPBNQNRTBCV-UHFFFAOYSA-N -1 1 322.350 0.237 50 0 DCAAMM O=C(Nc1nn[n-]n1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000010386621 395686069 /nfs/dbraw/zinc/68/60/69/395686069.db2.gz QFSZPBNQNRTBCV-UHFFFAOYSA-N -1 1 322.350 0.237 50 0 DCAAMM O=c1[nH]cc(S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)c(=O)[nH]1 ZINC000033327134 395717028 /nfs/dbraw/zinc/71/70/28/395717028.db2.gz PLPQKEAQPMQDSE-LLVKDONJSA-N -1 1 321.358 0.831 50 0 DCAAMM Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@](C)(CO)S(=O)(=O)[O-] ZINC000140711289 395956759 /nfs/dbraw/zinc/95/67/59/395956759.db2.gz WCLOHCKSKIDBJY-DGCLKSJQSA-N -1 1 312.347 0.664 50 0 DCAAMM COc1ccc(S(=O)(=O)N2CCC[C@H](c3nn[n-]n3)C2)cc1 ZINC000169785289 396092497 /nfs/dbraw/zinc/09/24/97/396092497.db2.gz CMDUQKUZTVKZMB-JTQLQIEISA-N -1 1 323.378 0.777 50 0 DCAAMM CCc1nc(S(=O)(=O)CCNC(=O)C2CCCC2)n[n-]1 ZINC000128558138 158281131 /nfs/dbraw/zinc/28/11/31/158281131.db2.gz FIUDBUMTSKJFAT-UHFFFAOYSA-N -1 1 300.384 0.447 50 0 DCAAMM COc1ccc(C(=O)N2CCN([C@H](C)C(=O)[O-])CC2)cc1OC ZINC000265267575 415126124 /nfs/dbraw/zinc/12/61/24/415126124.db2.gz SJEYVPTXOHQLSY-LLVKDONJSA-N -1 1 322.361 0.935 50 0 DCAAMM Cn1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3ccc(F)cc3)C2)c1=O ZINC000101763750 415596261 /nfs/dbraw/zinc/59/62/61/415596261.db2.gz OYWDGBONZIZBIX-SECBINFHSA-N -1 1 304.281 0.357 50 0 DCAAMM O=C(Nc1nn[n-]n1)C1=NN(Cc2ccc(F)cc2)C(=O)CC1 ZINC000118685629 415737354 /nfs/dbraw/zinc/73/73/54/415737354.db2.gz SSPAQDPAFPEUBQ-UHFFFAOYSA-N -1 1 317.284 0.456 50 0 DCAAMM O=C(c1nc2ccccc2c(=O)[n-]1)N1CCC(n2cnnc2)CC1 ZINC000214977032 275016166 /nfs/dbraw/zinc/01/61/66/275016166.db2.gz ZTWYVYAOSPDQEQ-UHFFFAOYSA-N -1 1 324.344 0.992 50 0 DCAAMM CN1CCN(C(=O)c2ccccc2-n2cncn2)C[C@@H]1C(=O)[O-] ZINC000067654389 290032207 /nfs/dbraw/zinc/03/22/07/290032207.db2.gz GFNTXXMSQRYAFN-CYBMUJFWSA-N -1 1 315.333 0.108 50 0 DCAAMM O=C([O-])CN1CCCn2nc(CNC(=O)C3CCC3)cc2C1 ZINC000082125306 685082809 /nfs/dbraw/zinc/08/28/09/685082809.db2.gz VILAIKJSLOGPNS-UHFFFAOYSA-N -1 1 306.366 0.590 50 0 DCAAMM C[C@H](Nc1ncc(F)c(N(C)C)n1)c1nc(CC(=O)[O-])n[nH]1 ZINC001772708807 1157846721 /nfs/dbraw/zinc/84/67/21/1157846721.db2.gz FMABDAZURMZZOS-LURJTMIESA-N -1 1 309.305 0.600 50 0 DCAAMM C[C@H](Nc1ncc(F)c(N(C)C)n1)c1nnc(CC(=O)[O-])[nH]1 ZINC001772708807 1157846729 /nfs/dbraw/zinc/84/67/29/1157846729.db2.gz FMABDAZURMZZOS-LURJTMIESA-N -1 1 309.305 0.600 50 0 DCAAMM