smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(N3CC[NH+](C)CC3)n(CC(N)=O)c2c(=O)n(C)c1=O ZINC000000235946 374351478 /nfs/dbraw/zinc/35/14/78/374351478.db2.gz OAZYZNIFBMDSFR-UHFFFAOYSA-N 1 1 335.368 -2.329 50 0 EAAAMO C1CN(N[PH+](NN2CCOCC2)NN2CCOCC2)CCO1 ZINC000001275167 415012106 /nfs/dbraw/zinc/01/21/06/415012106.db2.gz YRNNOOYZZAHDNN-UHFFFAOYSA-N 1 1 334.361 -1.276 50 0 EAAAMO COCCn1c(N2CC[NH+](C)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004957417 414826333 /nfs/dbraw/zinc/82/63/33/414826333.db2.gz RWLORILKIABIJK-UHFFFAOYSA-N 1 1 336.396 -1.168 50 0 EAAAMO CCCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CC(N)=O)n(C)c1=O ZINC000010386963 211170243 /nfs/dbraw/zinc/17/02/43/211170243.db2.gz WFXAGLRDSKMYSC-UHFFFAOYSA-N 1 1 333.352 -1.012 50 0 EAAAMO CC[NH+]1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000019849952 212076796 /nfs/dbraw/zinc/07/67/96/212076796.db2.gz LYJYLXGOATUFHI-UHFFFAOYSA-N 1 1 334.380 -1.402 50 0 EAAAMO Cn1c2ncn(CCC(=O)N3CC[NH+](C)CC3)c2c(=O)n(C)c1=O ZINC000019928795 202026421 /nfs/dbraw/zinc/02/64/21/202026421.db2.gz RJMDEKFQTORUCC-UHFFFAOYSA-N 1 1 334.380 -1.402 50 0 EAAAMO COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CC[NH+](C)CC1 ZINC000020405254 212125357 /nfs/dbraw/zinc/12/53/57/212125357.db2.gz RKKJRQMJDPTTRQ-JQWIXIFHSA-N 1 1 345.421 -1.150 50 0 EAAAMO COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CC[NH+](C)CC1 ZINC000020405256 414830895 /nfs/dbraw/zinc/83/08/95/414830895.db2.gz RKKJRQMJDPTTRQ-PWSUYJOCSA-N 1 1 345.421 -1.150 50 0 EAAAMO COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CC[NH+](C)CC1 ZINC000020405257 212125998 /nfs/dbraw/zinc/12/59/98/212125998.db2.gz RKKJRQMJDPTTRQ-CMPLNLGQSA-N 1 1 345.421 -1.150 50 0 EAAAMO COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)CN1CC[NH+](C)CC1 ZINC000020405259 212125469 /nfs/dbraw/zinc/12/54/69/212125469.db2.gz RKKJRQMJDPTTRQ-ZYHUDNBSSA-N 1 1 345.421 -1.150 50 0 EAAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)Nc1c[nH]c(=O)[nH]c1=O ZINC000020676870 212162733 /nfs/dbraw/zinc/16/27/33/212162733.db2.gz CMJAKDYKAVWCMR-UHFFFAOYSA-N 1 1 325.325 -2.160 50 0 EAAAMO CN1CC[NH+](CCCNC(=O)C(=O)Nc2c[nH]c(=O)[nH]c2=O)CC1 ZINC000020713856 212162667 /nfs/dbraw/zinc/16/26/67/212162667.db2.gz IBNHQEOBBLFNLO-UHFFFAOYSA-N 1 1 338.368 -2.245 50 0 EAAAMO CCCn1c(N2CC[NH+](CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000022768328 212322329 /nfs/dbraw/zinc/32/23/29/212322329.db2.gz QJXDCNHIQPXYNJ-UHFFFAOYSA-N 1 1 336.396 -1.052 50 0 EAAAMO CC(=O)N1CCC[N@H+](CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000027565266 202157875 /nfs/dbraw/zinc/15/78/75/202157875.db2.gz NXEWOIHHGICUDE-UHFFFAOYSA-N 1 1 348.407 -1.012 50 0 EAAAMO NC(=O)C(NC(=O)NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)C(N)=O ZINC000045440613 414898495 /nfs/dbraw/zinc/89/84/95/414898495.db2.gz OPFXCGXEZBOMAC-NXEZZACHSA-N 1 1 343.384 -2.638 50 0 EAAAMO NC(=O)C(NC(=O)NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)C(N)=O ZINC000045440614 414899558 /nfs/dbraw/zinc/89/95/58/414899558.db2.gz OPFXCGXEZBOMAC-VHSXEESVSA-N 1 1 343.384 -2.638 50 0 EAAAMO NC(=O)C(NC(=O)NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)C(N)=O ZINC000045440615 414900107 /nfs/dbraw/zinc/90/01/07/414900107.db2.gz OPFXCGXEZBOMAC-ZJUUUORDSA-N 1 1 343.384 -2.638 50 0 EAAAMO NC(=O)C(NC(=O)NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1)C(N)=O ZINC000045440616 414899394 /nfs/dbraw/zinc/89/93/94/414899394.db2.gz OPFXCGXEZBOMAC-UWVGGRQHSA-N 1 1 343.384 -2.638 50 0 EAAAMO Cc1[nH+]ccn1-c1cc(CNC(=O)NC(C(N)=O)C(N)=O)ccn1 ZINC000045440827 414897939 /nfs/dbraw/zinc/89/79/39/414897939.db2.gz FCMOPLPMDWREMH-UHFFFAOYSA-N 1 1 331.336 -1.286 50 0 EAAAMO NC(=O)C(NC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)C(N)=O ZINC000046888849 374823368 /nfs/dbraw/zinc/82/33/68/374823368.db2.gz IQXHPCSURDTOFV-UHFFFAOYSA-N 1 1 349.391 -1.343 50 0 EAAAMO CS(=O)(=O)N1CCN(C(=O)NC2CC[NH+](CC(N)=O)CC2)CC1 ZINC000048265378 414901528 /nfs/dbraw/zinc/90/15/28/414901528.db2.gz YJPLXUVUHTZDCX-UHFFFAOYSA-N 1 1 347.441 -1.777 50 0 EAAAMO NC(=O)C[N@H+]1CCC[C@@H](C(=O)N2CCN(c3ncncn3)CC2)C1 ZINC000055341232 414838941 /nfs/dbraw/zinc/83/89/41/414838941.db2.gz MKOHTPKHKHRJKN-GFCCVEGCSA-N 1 1 333.396 -1.283 50 0 EAAAMO NC(=O)C[N@H+]1CCC[C@H](C(=O)N2CCN(c3ncncn3)CC2)C1 ZINC000055341234 132194751 /nfs/dbraw/zinc/19/47/51/132194751.db2.gz MKOHTPKHKHRJKN-LBPRGKRZSA-N 1 1 333.396 -1.283 50 0 EAAAMO CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCCN(C)S(C)(=O)=O ZINC000065399129 670078271 /nfs/dbraw/zinc/07/82/71/670078271.db2.gz YQKGFKQTONASGK-NSHDSACASA-N 1 1 334.442 -1.407 50 0 EAAAMO CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCN(C)S(C)(=O)=O ZINC000065399129 670078269 /nfs/dbraw/zinc/07/82/69/670078269.db2.gz YQKGFKQTONASGK-NSHDSACASA-N 1 1 334.442 -1.407 50 0 EAAAMO CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCN(C)S(C)(=O)=O ZINC000065399130 670078500 /nfs/dbraw/zinc/07/85/00/670078500.db2.gz YQKGFKQTONASGK-LLVKDONJSA-N 1 1 334.442 -1.407 50 0 EAAAMO CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCN(C)S(C)(=O)=O ZINC000065399130 670078497 /nfs/dbraw/zinc/07/84/97/670078497.db2.gz YQKGFKQTONASGK-LLVKDONJSA-N 1 1 334.442 -1.407 50 0 EAAAMO CS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCCc2cnc[nH]2)C1 ZINC000065458825 374302755 /nfs/dbraw/zinc/30/27/55/374302755.db2.gz AKKKXORQOGMRKA-ZWNOBZJWSA-N 1 1 327.410 -1.451 50 0 EAAAMO CN1CC(=O)N2CC[N@H+](C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1=O ZINC000065488600 277022562 /nfs/dbraw/zinc/02/25/62/277022562.db2.gz UPXZQZRZTAKGNP-GFCCVEGCSA-N 1 1 344.437 -1.605 50 0 EAAAMO CN1CC(=O)N2CC[N@@H+](C3CCN(S(C)(=O)=O)CC3)C[C@@H]2C1=O ZINC000065488600 277022561 /nfs/dbraw/zinc/02/25/61/277022561.db2.gz UPXZQZRZTAKGNP-GFCCVEGCSA-N 1 1 344.437 -1.605 50 0 EAAAMO CN1CC(=O)N2CC[N@H+](C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1=O ZINC000065488605 374302953 /nfs/dbraw/zinc/30/29/53/374302953.db2.gz UPXZQZRZTAKGNP-LBPRGKRZSA-N 1 1 344.437 -1.605 50 0 EAAAMO CN1CC(=O)N2CC[N@@H+](C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1=O ZINC000065488605 374302945 /nfs/dbraw/zinc/30/29/45/374302945.db2.gz UPXZQZRZTAKGNP-LBPRGKRZSA-N 1 1 344.437 -1.605 50 0 EAAAMO CN1C[C@H]2C[NH2+]C[C@@]2(C(=O)NCCS(=O)(=O)N2CCCC2)C1 ZINC000065527408 374302493 /nfs/dbraw/zinc/30/24/93/374302493.db2.gz WBOGNMIZIKJAMR-TZMCWYRMSA-N 1 1 330.454 -1.321 50 0 EAAAMO COc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2C[C@@H](N)C[NH2+]2)cc1 ZINC000067790608 374310250 /nfs/dbraw/zinc/31/02/50/374310250.db2.gz UJFHPGUENOZPGA-MFKMUULPSA-N 1 1 342.421 -1.221 50 0 EAAAMO CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCn2c(C(N)=O)cnc2C1 ZINC000067974256 215264262 /nfs/dbraw/zinc/26/42/62/215264262.db2.gz QQFUPSANXYCNMS-NSHDSACASA-N 1 1 348.407 -1.077 50 0 EAAAMO CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCn2c(C(N)=O)cnc2C1 ZINC000067974256 215264259 /nfs/dbraw/zinc/26/42/59/215264259.db2.gz QQFUPSANXYCNMS-NSHDSACASA-N 1 1 348.407 -1.077 50 0 EAAAMO CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCn2c(C(N)=O)cnc2C1 ZINC000067974257 215263909 /nfs/dbraw/zinc/26/39/09/215263909.db2.gz QQFUPSANXYCNMS-LLVKDONJSA-N 1 1 348.407 -1.077 50 0 EAAAMO CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCn2c(C(N)=O)cnc2C1 ZINC000067974257 215263906 /nfs/dbraw/zinc/26/39/06/215263906.db2.gz QQFUPSANXYCNMS-LLVKDONJSA-N 1 1 348.407 -1.077 50 0 EAAAMO CN1CCCN(CC(N)=O)CCN(CC(N)=O)CCC[N@@H+](C)CC1 ZINC000068604752 215321341 /nfs/dbraw/zinc/32/13/41/215321341.db2.gz BWCDXNNCUMXSNH-UHFFFAOYSA-N 1 1 342.488 -1.782 50 0 EAAAMO COCCn1c(N)c(C(=O)C[N@@H+](CCO)CC2CC2)c(=O)[nH]c1=O ZINC000069774203 375249265 /nfs/dbraw/zinc/24/92/65/375249265.db2.gz CWMOYUDNQZTSGE-UHFFFAOYSA-N 1 1 340.380 -1.348 50 0 EAAAMO COCCn1c(N)c(C(=O)C[N@H+](CCO)CC2CC2)c(=O)[nH]c1=O ZINC000069774203 375249261 /nfs/dbraw/zinc/24/92/61/375249261.db2.gz CWMOYUDNQZTSGE-UHFFFAOYSA-N 1 1 340.380 -1.348 50 0 EAAAMO COCC[NH+]1CCN(CC(=O)N2CCN(S(C)(=O)=O)CC2)CC1 ZINC000069774236 203047562 /nfs/dbraw/zinc/04/75/62/203047562.db2.gz KXQPGJLFJAJWEU-UHFFFAOYSA-N 1 1 348.469 -1.646 50 0 EAAAMO CCOC[C@H](O)C[NH+]1CCN(C(=O)CN2CCCS2(=O)=O)CC1 ZINC000069902431 375250845 /nfs/dbraw/zinc/25/08/45/375250845.db2.gz IHERFWGWDWXHHH-CYBMUJFWSA-N 1 1 349.453 -1.437 50 0 EAAAMO CCOC[C@@H](O)C[NH+]1CCN(C(=O)CN2CCCS2(=O)=O)CC1 ZINC000069902436 375250663 /nfs/dbraw/zinc/25/06/63/375250663.db2.gz IHERFWGWDWXHHH-ZDUSSCGKSA-N 1 1 349.453 -1.437 50 0 EAAAMO CC(=O)N1CC[NH+](CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CC1 ZINC000071927965 374259472 /nfs/dbraw/zinc/25/94/72/374259472.db2.gz WDJHMLXGLIRFLY-UHFFFAOYSA-N 1 1 348.407 -1.012 50 0 EAAAMO NC(=O)C(NC(=O)NCc1cccc(C[NH+]2CCOCC2)c1)C(N)=O ZINC000072002667 374259589 /nfs/dbraw/zinc/25/95/89/374259589.db2.gz IRPIKZATYFVYHW-UHFFFAOYSA-N 1 1 349.391 -1.343 50 0 EAAAMO Cc1ccc(C(=O)N2CC[NH2+]C[C@@H]2C(=O)N2CCOCC2)c(=O)[nH]1 ZINC000072128238 203165470 /nfs/dbraw/zinc/16/54/70/203165470.db2.gz CYVNIEZLFHYFQD-CYBMUJFWSA-N 1 1 334.376 -1.044 50 0 EAAAMO Cc1ccc(C(=O)N2CC[NH2+]C[C@H]2C(=O)N2CCOCC2)c(=O)[nH]1 ZINC000072128239 216019406 /nfs/dbraw/zinc/01/94/06/216019406.db2.gz CYVNIEZLFHYFQD-ZDUSSCGKSA-N 1 1 334.376 -1.044 50 0 EAAAMO NC(=O)CNC(=O)C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1 ZINC000072129604 295048046 /nfs/dbraw/zinc/04/80/46/295048046.db2.gz SOCRKNGFISPFBG-AWEZNQCLSA-N 1 1 330.388 -1.054 50 0 EAAAMO NC(=O)CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1 ZINC000072129604 295048044 /nfs/dbraw/zinc/04/80/44/295048044.db2.gz SOCRKNGFISPFBG-AWEZNQCLSA-N 1 1 330.388 -1.054 50 0 EAAAMO NC(=O)CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1 ZINC000072129605 295048077 /nfs/dbraw/zinc/04/80/77/295048077.db2.gz SOCRKNGFISPFBG-CQSZACIVSA-N 1 1 330.388 -1.054 50 0 EAAAMO NC(=O)CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1 ZINC000072129605 295048075 /nfs/dbraw/zinc/04/80/75/295048075.db2.gz SOCRKNGFISPFBG-CQSZACIVSA-N 1 1 330.388 -1.054 50 0 EAAAMO Cc1nnnn1CC(=O)N1CC[NH2+]C[C@@H]1C(=O)NCc1ccccn1 ZINC000072144448 216031150 /nfs/dbraw/zinc/03/11/50/216031150.db2.gz LYIVUTGXWARUNI-CYBMUJFWSA-N 1 1 344.379 -1.507 50 0 EAAAMO Cc1nnnn1CC(=O)N1CC[NH2+]C[C@H]1C(=O)NCc1ccccn1 ZINC000072144449 216030276 /nfs/dbraw/zinc/03/02/76/216030276.db2.gz LYIVUTGXWARUNI-ZDUSSCGKSA-N 1 1 344.379 -1.507 50 0 EAAAMO O=C(CN1CCOC1=O)N1CC[NH2+]C[C@H]1C(=O)NCc1ccccn1 ZINC000072147328 203172173 /nfs/dbraw/zinc/17/21/73/203172173.db2.gz WVYGTJXOLYIONU-ZDUSSCGKSA-N 1 1 347.375 -1.050 50 0 EAAAMO O=C(CN1CCOC1=O)N1CC[NH2+]C[C@@H]1C(=O)NCc1ccccn1 ZINC000072147329 216033871 /nfs/dbraw/zinc/03/38/71/216033871.db2.gz WVYGTJXOLYIONU-CYBMUJFWSA-N 1 1 347.375 -1.050 50 0 EAAAMO Cn1c(=O)[nH]cc(CC(=O)N2CC[NH2+]C[C@@H]2C(=O)NC2CC2)c1=O ZINC000072156984 216046504 /nfs/dbraw/zinc/04/65/04/216046504.db2.gz ANEYZVDPJKYSJU-LLVKDONJSA-N 1 1 335.364 -2.305 50 0 EAAAMO Cn1c(=O)[nH]cc(CC(=O)N2CC[NH2+]C[C@H]2C(=O)NC2CC2)c1=O ZINC000072156986 216046705 /nfs/dbraw/zinc/04/67/05/216046705.db2.gz ANEYZVDPJKYSJU-NSHDSACASA-N 1 1 335.364 -2.305 50 0 EAAAMO O=C(C[C@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)NC(CO)CO ZINC000072158155 563966252 /nfs/dbraw/zinc/96/62/52/563966252.db2.gz NKLZHWZNLHLPAD-HNNXBMFYSA-N 1 1 335.404 -1.111 50 0 EAAAMO O=C(C[C@H]1C(=O)NCC[N@H+]1CCc1ccccc1)NC(CO)CO ZINC000072158155 563966251 /nfs/dbraw/zinc/96/62/51/563966251.db2.gz NKLZHWZNLHLPAD-HNNXBMFYSA-N 1 1 335.404 -1.111 50 0 EAAAMO O=C(C[C@@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)NC(CO)CO ZINC000072158156 563966259 /nfs/dbraw/zinc/96/62/59/563966259.db2.gz NKLZHWZNLHLPAD-OAHLLOKOSA-N 1 1 335.404 -1.111 50 0 EAAAMO O=C(C[C@@H]1C(=O)NCC[N@H+]1CCc1ccccc1)NC(CO)CO ZINC000072158156 563966258 /nfs/dbraw/zinc/96/62/58/563966258.db2.gz NKLZHWZNLHLPAD-OAHLLOKOSA-N 1 1 335.404 -1.111 50 0 EAAAMO O=C(C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NC(CO)CO ZINC000072170544 203181205 /nfs/dbraw/zinc/18/12/05/203181205.db2.gz ZKJJTCJRIHBFAQ-INIZCTEOSA-N 1 1 347.415 -1.186 50 0 EAAAMO O=C(C[C@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1)NC(CO)CO ZINC000072170544 203181201 /nfs/dbraw/zinc/18/12/01/203181201.db2.gz ZKJJTCJRIHBFAQ-INIZCTEOSA-N 1 1 347.415 -1.186 50 0 EAAAMO O=C(C[C@@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NC(CO)CO ZINC000072170545 563966341 /nfs/dbraw/zinc/96/63/41/563966341.db2.gz ZKJJTCJRIHBFAQ-MRXNPFEDSA-N 1 1 347.415 -1.186 50 0 EAAAMO O=C(C[C@@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1)NC(CO)CO ZINC000072170545 563966340 /nfs/dbraw/zinc/96/63/40/563966340.db2.gz ZKJJTCJRIHBFAQ-MRXNPFEDSA-N 1 1 347.415 -1.186 50 0 EAAAMO Cn1cc(S(=O)(=O)N2CC[N@H+]3CCC[C@@H]3C2)c(=O)n(C)c1=O ZINC000072277704 374269270 /nfs/dbraw/zinc/26/92/70/374269270.db2.gz HCUKHGDBFTZCIT-SNVBAGLBSA-N 1 1 328.394 -1.447 50 0 EAAAMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000072282349 374269081 /nfs/dbraw/zinc/26/90/81/374269081.db2.gz YGFHSQDXFXUMHT-GHMZBOCLSA-N 1 1 342.421 -1.059 50 0 EAAAMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000072282350 374264512 /nfs/dbraw/zinc/26/45/12/374264512.db2.gz YGFHSQDXFXUMHT-WDEREUQCSA-N 1 1 342.421 -1.059 50 0 EAAAMO C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@@H]1[NH+]1CCOCC1 ZINC000076051142 202385431 /nfs/dbraw/zinc/38/54/31/202385431.db2.gz SLMUTGDHAYBZHN-OLZOCXBDSA-N 1 1 336.392 -1.274 50 0 EAAAMO C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@@H]1[NH+]1CCOCC1 ZINC000076051147 374975952 /nfs/dbraw/zinc/97/59/52/374975952.db2.gz SLMUTGDHAYBZHN-STQMWFEESA-N 1 1 336.392 -1.274 50 0 EAAAMO C[C@@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H]1[NH+]1CCOCC1 ZINC000076051152 202386167 /nfs/dbraw/zinc/38/61/67/202386167.db2.gz SLMUTGDHAYBZHN-CHWSQXEVSA-N 1 1 336.392 -1.274 50 0 EAAAMO C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H]1[NH+]1CCOCC1 ZINC000076051157 374977054 /nfs/dbraw/zinc/97/70/54/374977054.db2.gz SLMUTGDHAYBZHN-QWHCGFSZSA-N 1 1 336.392 -1.274 50 0 EAAAMO CC[N@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000076058482 374977368 /nfs/dbraw/zinc/97/73/68/374977368.db2.gz LUBHGSHQJCXRNY-VHSXEESVSA-N 1 1 330.410 -1.298 50 0 EAAAMO CC[N@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000076058484 374976638 /nfs/dbraw/zinc/97/66/38/374976638.db2.gz LUBHGSHQJCXRNY-NXEZZACHSA-N 1 1 330.410 -1.298 50 0 EAAAMO COCc1cc(CNC(=O)c2cn(CCN3CC[NH2+]CC3)nn2)n[nH]1 ZINC000077406986 203385549 /nfs/dbraw/zinc/38/55/49/203385549.db2.gz LNHDZIXIDNNGGB-UHFFFAOYSA-N 1 1 348.411 -1.017 50 0 EAAAMO O=S1(=O)C[C@@H]2NCCN(c3cc[nH+]c(N4CCOCC4)n3)[C@@H]2C1 ZINC000077407923 563969536 /nfs/dbraw/zinc/96/95/36/563969536.db2.gz MEYZFTPOTCXQJO-NWDGAFQWSA-N 1 1 339.421 -1.112 50 0 EAAAMO Cc1n[nH]c(CCNC(=O)c2cn(CCN3CC[NH2+]CC3)nn2)n1 ZINC000077490043 374328451 /nfs/dbraw/zinc/32/84/51/374328451.db2.gz WFIPGQWAGIRMOD-UHFFFAOYSA-N 1 1 333.400 -1.418 50 0 EAAAMO CN(CCO)c1nc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077517705 203392637 /nfs/dbraw/zinc/39/26/37/203392637.db2.gz SWHLPZRURUAKIK-WDEREUQCSA-N 1 1 327.410 -1.520 50 0 EAAAMO CN1C[C@H](NC(=O)c2cn(CCN3CC[NH2+]CC3)nn2)C[C@H]1CO ZINC000077536686 203393927 /nfs/dbraw/zinc/39/39/27/203393927.db2.gz YOPPKQMXWFUSQY-OLZOCXBDSA-N 1 1 337.428 -2.022 50 0 EAAAMO NC(=O)C[NH+]1CCC(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000089819377 415254002 /nfs/dbraw/zinc/25/40/02/415254002.db2.gz RHHLKXCWQYFQQG-JTQLQIEISA-N 1 1 332.426 -1.330 50 0 EAAAMO NC(=O)C[NH+]1CCC(NC(=O)NC[C@H]2CCS(=O)(=O)C2)CC1 ZINC000089819379 295045728 /nfs/dbraw/zinc/04/57/28/295045728.db2.gz RHHLKXCWQYFQQG-SNVBAGLBSA-N 1 1 332.426 -1.330 50 0 EAAAMO NC(=O)COCC(=O)N1C[C@H](CO)C[C@H](C[NH+]2CCOCC2)C1 ZINC000091321077 670509924 /nfs/dbraw/zinc/50/99/24/670509924.db2.gz BROUOPBOHZQDGH-CHWSQXEVSA-N 1 1 329.397 -1.723 50 0 EAAAMO O=C(CCCn1cnnn1)N1C[C@H](CO)[C@H](C[NH+]2CCOCC2)C1 ZINC000091326345 374337030 /nfs/dbraw/zinc/33/70/30/374337030.db2.gz PEOOHZZTXGASTC-ZIAGYGMSSA-N 1 1 338.412 -1.148 50 0 EAAAMO C[N@H+]1CCN(C(=O)c2cn[nH]n2)C[C@@]12CCC(=O)N(CCO)CC2 ZINC000091390704 374337015 /nfs/dbraw/zinc/33/70/15/374337015.db2.gz FGNDBKNVHIATPK-HNNXBMFYSA-N 1 1 336.396 -1.064 50 0 EAAAMO C[N@H+]1CCN(C(=O)c2cn[nH]n2)C[C@]12CCC(=O)N(CCO)CC2 ZINC000091390705 218000458 /nfs/dbraw/zinc/00/04/58/218000458.db2.gz FGNDBKNVHIATPK-OAHLLOKOSA-N 1 1 336.396 -1.064 50 0 EAAAMO Cc1nnnn1CCC(=O)N1C[C@H](CO)[C@H](C[NH+]2CCOCC2)C1 ZINC000091416981 374336830 /nfs/dbraw/zinc/33/68/30/374336830.db2.gz CMMWSDYMUMLWLN-ZIAGYGMSSA-N 1 1 338.412 -1.229 50 0 EAAAMO O=C(CCn1cnnn1)N1C[C@H](CO)C[C@H](C[NH+]2CCOCC2)C1 ZINC000091444844 374335780 /nfs/dbraw/zinc/33/57/80/374335780.db2.gz ZFSVPFYCOJSHKT-ZIAGYGMSSA-N 1 1 338.412 -1.148 50 0 EAAAMO CC(C)[C@H]1C[N@@H+](CCCO)C[C@@H]1NC(=O)CN1C(=O)CNC1=O ZINC000091494319 218014661 /nfs/dbraw/zinc/01/46/61/218014661.db2.gz RCDISJREWJJMRN-NEPJUHHUSA-N 1 1 326.397 -1.007 50 0 EAAAMO Cc1nnnn1CC(=O)N1C[C@H](CO)C[C@H](C[NH+]2CCOCC2)C1 ZINC000091548638 293909220 /nfs/dbraw/zinc/90/92/20/293909220.db2.gz HWCFVRZDPZGHEV-ZIAGYGMSSA-N 1 1 338.412 -1.229 50 0 EAAAMO C[N@H+]1CCN(C(=O)CN2C(=O)CNC2=O)C[C@]12CCNC(=O)CC2 ZINC000091562662 374335197 /nfs/dbraw/zinc/33/51/97/374335197.db2.gz SXFGTVBCJDWAJY-HNNXBMFYSA-N 1 1 337.380 -1.649 50 0 EAAAMO C[N@H+]1CCN(C(=O)CN2C(=O)CNC2=O)C[C@@]12CCNC(=O)CC2 ZINC000091562663 218022569 /nfs/dbraw/zinc/02/25/69/218022569.db2.gz SXFGTVBCJDWAJY-OAHLLOKOSA-N 1 1 337.380 -1.649 50 0 EAAAMO C[N@H+]1CCN(C(=O)CN2CC(=O)NC2=O)C[C@]12CCNC(=O)CC2 ZINC000091586799 218026012 /nfs/dbraw/zinc/02/60/12/218026012.db2.gz LIQDVCPZEVUHGU-HNNXBMFYSA-N 1 1 337.380 -1.649 50 0 EAAAMO C[N@H+]1CCN(C(=O)CN2CC(=O)NC2=O)C[C@@]12CCNC(=O)CC2 ZINC000091586800 218025931 /nfs/dbraw/zinc/02/59/31/218025931.db2.gz LIQDVCPZEVUHGU-OAHLLOKOSA-N 1 1 337.380 -1.649 50 0 EAAAMO C[NH+]1CCN(C[C@@H]2CN(C(=O)CCn3cnnc3)C[C@@H]2CO)CC1 ZINC000091593651 218028366 /nfs/dbraw/zinc/02/83/66/218028366.db2.gz FSSNQSVOFVBICY-HUUCEWRRSA-N 1 1 336.440 -1.018 50 0 EAAAMO C[C@@H]1C[N@H+](C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@H]2CO)C[C@H](C)O1 ZINC000091595447 374338605 /nfs/dbraw/zinc/33/86/05/374338605.db2.gz PSOMUHZHCVZMTG-XJFOESAGSA-N 1 1 338.412 -1.151 50 0 EAAAMO CS(=O)(=O)N1CCc2nc[nH]c2C12CC[NH+](C[C@H](O)CO)CC2 ZINC000091624682 218033193 /nfs/dbraw/zinc/03/31/93/218033193.db2.gz CEKBGFVPQNNCCN-NSHDSACASA-N 1 1 344.437 -1.128 50 0 EAAAMO CS(=O)(=O)N1CCc2nc[nH]c2C12CC[NH+](C[C@@H](O)CO)CC2 ZINC000091624683 374339472 /nfs/dbraw/zinc/33/94/72/374339472.db2.gz CEKBGFVPQNNCCN-LLVKDONJSA-N 1 1 344.437 -1.128 50 0 EAAAMO C[N@H+]1CCCN(C[C@@H]2CN(C(=O)Cn3ccnn3)C[C@@H]2CO)CC1 ZINC000091635944 374339007 /nfs/dbraw/zinc/33/90/07/374339007.db2.gz HXNSUUHLZBOOEQ-HUUCEWRRSA-N 1 1 336.440 -1.018 50 0 EAAAMO C[N@@H+]1CCCN(C[C@@H]2CN(C(=O)Cn3ccnn3)C[C@@H]2CO)CC1 ZINC000091635944 374339002 /nfs/dbraw/zinc/33/90/02/374339002.db2.gz HXNSUUHLZBOOEQ-HUUCEWRRSA-N 1 1 336.440 -1.018 50 0 EAAAMO CN1CCC[N@@H+](C[C@@H]2CN(C(=O)Cn3ccnn3)C[C@@H]2CO)CC1 ZINC000091635944 374338999 /nfs/dbraw/zinc/33/89/99/374338999.db2.gz HXNSUUHLZBOOEQ-HUUCEWRRSA-N 1 1 336.440 -1.018 50 0 EAAAMO O=C(CCn1cnnn1)N1C[C@@H](CO)C[C@H](C[NH+]2CCOCC2)C1 ZINC000091643454 374338934 /nfs/dbraw/zinc/33/89/34/374338934.db2.gz ZFSVPFYCOJSHKT-KGLIPLIRSA-N 1 1 338.412 -1.148 50 0 EAAAMO C[N@H+]1CCN(S(=O)(=O)N2CCOCC2)C[C@]12CCNC(=O)CC2 ZINC000091645248 218038612 /nfs/dbraw/zinc/03/86/12/218038612.db2.gz KUCLXCCPPWFKAG-AWEZNQCLSA-N 1 1 346.453 -1.150 50 0 EAAAMO C[N@@H+]1CCN(S(=O)(=O)N2CCOCC2)C[C@]12CCNC(=O)CC2 ZINC000091645248 218038610 /nfs/dbraw/zinc/03/86/10/218038610.db2.gz KUCLXCCPPWFKAG-AWEZNQCLSA-N 1 1 346.453 -1.150 50 0 EAAAMO C[N@H+]1CCN(C(=O)CCNS(C)(=O)=O)C[C@]12CCNC(=O)CC2 ZINC000091651111 218039847 /nfs/dbraw/zinc/03/98/47/218039847.db2.gz WLBIJFFVWWXFFW-AWEZNQCLSA-N 1 1 346.453 -1.261 50 0 EAAAMO C[N@H+]1CCN(C(=O)CCNS(C)(=O)=O)C[C@@]12CCNC(=O)CC2 ZINC000091651113 218040195 /nfs/dbraw/zinc/04/01/95/218040195.db2.gz WLBIJFFVWWXFFW-CQSZACIVSA-N 1 1 346.453 -1.261 50 0 EAAAMO C[N@H+]1CCCN(C[C@@H]2CN(C(=O)Cn3cnnc3)C[C@@H]2CO)CC1 ZINC000091656425 218041333 /nfs/dbraw/zinc/04/13/33/218041333.db2.gz OGFBAGDNMXOCDG-HUUCEWRRSA-N 1 1 336.440 -1.018 50 0 EAAAMO C[N@@H+]1CCCN(C[C@@H]2CN(C(=O)Cn3cnnc3)C[C@@H]2CO)CC1 ZINC000091656425 218041331 /nfs/dbraw/zinc/04/13/31/218041331.db2.gz OGFBAGDNMXOCDG-HUUCEWRRSA-N 1 1 336.440 -1.018 50 0 EAAAMO CN1CCC[N@@H+](C[C@@H]2CN(C(=O)Cn3cnnc3)C[C@@H]2CO)CC1 ZINC000091656425 218041329 /nfs/dbraw/zinc/04/13/29/218041329.db2.gz OGFBAGDNMXOCDG-HUUCEWRRSA-N 1 1 336.440 -1.018 50 0 EAAAMO CS(=O)(=O)NCC(=O)N1C[C@@H](CO)C[C@H](C[NH+]2CCOCC2)C1 ZINC000091689908 218047062 /nfs/dbraw/zinc/04/70/62/218047062.db2.gz YJCJTMMNHGZOGN-OLZOCXBDSA-N 1 1 349.453 -1.675 50 0 EAAAMO NC(=O)COCC(=O)N1C[C@@H](CO)C[C@H](C[NH+]2CCOCC2)C1 ZINC000091745241 374337752 /nfs/dbraw/zinc/33/77/52/374337752.db2.gz BROUOPBOHZQDGH-OLZOCXBDSA-N 1 1 329.397 -1.723 50 0 EAAAMO C[N@H+]1CCCN(C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@H]2CO)CC1 ZINC000091745792 218057044 /nfs/dbraw/zinc/05/70/44/218057044.db2.gz XWRNNZJXRSBNHH-ZIAGYGMSSA-N 1 1 337.428 -1.623 50 0 EAAAMO C[N@@H+]1CCCN(C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@H]2CO)CC1 ZINC000091745792 218057041 /nfs/dbraw/zinc/05/70/41/218057041.db2.gz XWRNNZJXRSBNHH-ZIAGYGMSSA-N 1 1 337.428 -1.623 50 0 EAAAMO CN1CCC[N@@H+](C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@@H]2CO)CC1 ZINC000091745792 218057039 /nfs/dbraw/zinc/05/70/39/218057039.db2.gz XWRNNZJXRSBNHH-ZIAGYGMSSA-N 1 1 337.428 -1.623 50 0 EAAAMO CN1CC(=O)N(CC(=O)N2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)C1=O ZINC000091819744 374337825 /nfs/dbraw/zinc/33/78/25/374337825.db2.gz IMIUKUZPCABWRA-VXGBXAGGSA-N 1 1 342.396 -2.129 50 0 EAAAMO Cc1nnnn1CC(=O)N1C[C@@H](CO)C[C@H](C[NH+]2CCOCC2)C1 ZINC000091830943 374339019 /nfs/dbraw/zinc/33/90/19/374339019.db2.gz HWCFVRZDPZGHEV-KGLIPLIRSA-N 1 1 338.412 -1.229 50 0 EAAAMO CC[N@@H+](C)C[C@@H]1CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C[C@@H]1CO ZINC000091876502 218081800 /nfs/dbraw/zinc/08/18/00/218081800.db2.gz PNYWXOMENFSUOM-VXGBXAGGSA-N 1 1 338.408 -1.284 50 0 EAAAMO CS(=O)(=O)NCC(=O)N1C[C@H](CO)[C@H](C[NH+]2CCOCC2)C1 ZINC000091914802 374338205 /nfs/dbraw/zinc/33/82/05/374338205.db2.gz SWACAZPXTUSGGJ-VXGBXAGGSA-N 1 1 335.426 -2.065 50 0 EAAAMO C[N@H+]1CCN(C(=O)CCCS(N)(=O)=O)C[C@]12CCNC(=O)CC2 ZINC000091914912 374338547 /nfs/dbraw/zinc/33/85/47/374338547.db2.gz PVLQKEZKCSNGQG-AWEZNQCLSA-N 1 1 346.453 -1.132 50 0 EAAAMO C[N@H+]1CCN(C(=O)CCCS(N)(=O)=O)C[C@@]12CCNC(=O)CC2 ZINC000091914913 218088000 /nfs/dbraw/zinc/08/80/00/218088000.db2.gz PVLQKEZKCSNGQG-CQSZACIVSA-N 1 1 346.453 -1.132 50 0 EAAAMO C[N@H+]1CCN(C(=O)c2c[nH]c(=O)[nH]c2=O)C[C@]12CCNC(=O)CC2 ZINC000091935006 218091585 /nfs/dbraw/zinc/09/15/85/218091585.db2.gz DRGMOJUBIRQWKY-HNNXBMFYSA-N 1 1 335.364 -1.510 50 0 EAAAMO C[N@H+]1CCN(C(=O)c2c[nH]c(=O)[nH]c2=O)C[C@@]12CCNC(=O)CC2 ZINC000091935009 374339642 /nfs/dbraw/zinc/33/96/42/374339642.db2.gz DRGMOJUBIRQWKY-OAHLLOKOSA-N 1 1 335.364 -1.510 50 0 EAAAMO CC[N@@H+](C)C[C@@H]1CN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C[C@@H]1CO ZINC000092004580 374338296 /nfs/dbraw/zinc/33/82/96/374338296.db2.gz GOZLOUNANDMNHJ-CHWSQXEVSA-N 1 1 338.408 -1.365 50 0 EAAAMO CS(=O)(=O)NCC(=O)N1C[C@H](CO)C[C@H](C[NH+]2CCOCC2)C1 ZINC000092028241 286613078 /nfs/dbraw/zinc/61/30/78/286613078.db2.gz YJCJTMMNHGZOGN-CHWSQXEVSA-N 1 1 349.453 -1.675 50 0 EAAAMO C[N@H+]1CCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C[C@]12CCNC(=O)CC2 ZINC000092107603 218121149 /nfs/dbraw/zinc/12/11/49/218121149.db2.gz CXNGPFYZMQLXHB-INIZCTEOSA-N 1 1 349.391 -1.581 50 0 EAAAMO C[N@H+]1CCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C[C@@]12CCNC(=O)CC2 ZINC000092107606 218120773 /nfs/dbraw/zinc/12/07/73/218120773.db2.gz CXNGPFYZMQLXHB-MRXNPFEDSA-N 1 1 349.391 -1.581 50 0 EAAAMO Cn1cc[nH+]c1CCN1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000095379533 374340857 /nfs/dbraw/zinc/34/08/57/374340857.db2.gz NCDDEKWUXLAEGF-QWHCGFSZSA-N 1 1 328.438 -1.262 50 0 EAAAMO CN([C@@H]1CCC[N@@H+](C)C1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000095961877 375199821 /nfs/dbraw/zinc/19/98/21/375199821.db2.gz QLCJOXKVLVRRGK-SNVBAGLBSA-N 1 1 330.410 -1.201 50 0 EAAAMO CN([C@H]1CCC[N@@H+](C)C1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000095961878 375198873 /nfs/dbraw/zinc/19/88/73/375198873.db2.gz QLCJOXKVLVRRGK-JTQLQIEISA-N 1 1 330.410 -1.201 50 0 EAAAMO CN1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CCN(CCn3cncn3)CC2)C1 ZINC000096165616 374344322 /nfs/dbraw/zinc/34/43/22/374344322.db2.gz VVZMNCKTHKGWND-GDBMZVCRSA-N 1 1 333.440 -1.427 50 0 EAAAMO Cc1nc(CNC(=O)[C@H]2C[NH2+]C[C@@H](C(=O)N3CCOCC3)C2)n[nH]1 ZINC000096179564 374344205 /nfs/dbraw/zinc/34/42/05/374344205.db2.gz BDJDVJCORPAWDL-NEPJUHHUSA-N 1 1 336.396 -1.186 50 0 EAAAMO COCC[N@@H+](C)CC(=O)N1CCN(Cc2cn[nH]n2)C[C@H](O)C1 ZINC000097413375 219023179 /nfs/dbraw/zinc/02/31/79/219023179.db2.gz TZQFEOHHEQZHSP-ZDUSSCGKSA-N 1 1 326.401 -1.612 50 0 EAAAMO COCC[N@H+](C)CC(=O)N1CCN(Cc2cn[nH]n2)C[C@H](O)C1 ZINC000097413375 219023177 /nfs/dbraw/zinc/02/31/77/219023177.db2.gz TZQFEOHHEQZHSP-ZDUSSCGKSA-N 1 1 326.401 -1.612 50 0 EAAAMO CNc1cc[nH+]c(N2CCN(C(=O)Cn3ncnn3)C[C@H](O)C2)n1 ZINC000097514274 219031439 /nfs/dbraw/zinc/03/14/39/219031439.db2.gz DSZZFRGRXYJYDR-JTQLQIEISA-N 1 1 333.356 -1.786 50 0 EAAAMO CNc1cc[nH+]c(N2CCN(C(=O)Cn3ncnn3)C[C@@H](O)C2)n1 ZINC000097514275 219031737 /nfs/dbraw/zinc/03/17/37/219031737.db2.gz DSZZFRGRXYJYDR-SNVBAGLBSA-N 1 1 333.356 -1.786 50 0 EAAAMO O=C(c1ccnc(-n2cnnc2)c1)N1CC[N@H+](CCO)C[C@H](O)C1 ZINC000097631896 219042979 /nfs/dbraw/zinc/04/29/79/219042979.db2.gz KRMBLSKVOJAGMB-ZDUSSCGKSA-N 1 1 332.364 -1.227 50 0 EAAAMO O=C(c1ccnc(-n2cnnc2)c1)N1CC[N@@H+](CCO)C[C@H](O)C1 ZINC000097631896 219042978 /nfs/dbraw/zinc/04/29/78/219042978.db2.gz KRMBLSKVOJAGMB-ZDUSSCGKSA-N 1 1 332.364 -1.227 50 0 EAAAMO O=C(c1ccnc(-n2cnnc2)c1)N1CC[N@H+](CCO)C[C@@H](O)C1 ZINC000097631897 219042673 /nfs/dbraw/zinc/04/26/73/219042673.db2.gz KRMBLSKVOJAGMB-CYBMUJFWSA-N 1 1 332.364 -1.227 50 0 EAAAMO O=C(c1ccnc(-n2cnnc2)c1)N1CC[N@@H+](CCO)C[C@@H](O)C1 ZINC000097631897 219042671 /nfs/dbraw/zinc/04/26/71/219042671.db2.gz KRMBLSKVOJAGMB-CYBMUJFWSA-N 1 1 332.364 -1.227 50 0 EAAAMO Nc1nnnn1CC(=O)N1CC[N@H+](C2CCOCC2)C[C@@H](O)C1 ZINC000097637955 219043286 /nfs/dbraw/zinc/04/32/86/219043286.db2.gz RCDRVRDQGBMATK-LLVKDONJSA-N 1 1 325.373 -2.061 50 0 EAAAMO Nc1nnnn1CC(=O)N1CC[N@H+](C2CCOCC2)C[C@H](O)C1 ZINC000097637956 374345959 /nfs/dbraw/zinc/34/59/59/374345959.db2.gz RCDRVRDQGBMATK-NSHDSACASA-N 1 1 325.373 -2.061 50 0 EAAAMO COCCn1cncc1CN1CC[N@H+](C(CO)CO)C[C@H](O)C1 ZINC000097694655 219048693 /nfs/dbraw/zinc/04/86/93/219048693.db2.gz OIIATAJPZILRRF-OAHLLOKOSA-N 1 1 328.413 -1.639 50 0 EAAAMO O=C(Cn1ncnn1)N1CCN(c2[nH+]cnc3[nH]ccc32)C[C@@H](O)C1 ZINC000097772924 219056026 /nfs/dbraw/zinc/05/60/26/219056026.db2.gz ZEQCJTSGIFASFY-JTQLQIEISA-N 1 1 343.351 -1.346 50 0 EAAAMO O=C(Cn1ncnn1)N1CCN(c2[nH+]cnc3[nH]ccc32)C[C@H](O)C1 ZINC000097772925 219055841 /nfs/dbraw/zinc/05/58/41/219055841.db2.gz ZEQCJTSGIFASFY-SNVBAGLBSA-N 1 1 343.351 -1.346 50 0 EAAAMO CN1CCN(C(=O)N2CCN(c3nc(N)cc[nH+]3)C[C@H](O)C2)CC1 ZINC000097813845 277091354 /nfs/dbraw/zinc/09/13/54/277091354.db2.gz SQOCQWINWUCCOQ-LBPRGKRZSA-N 1 1 335.412 -1.091 50 0 EAAAMO CN1CCN(C(=O)N2CCN(c3nc(N)cc[nH+]3)C[C@@H](O)C2)CC1 ZINC000097813846 277091247 /nfs/dbraw/zinc/09/12/47/277091247.db2.gz SQOCQWINWUCCOQ-GFCCVEGCSA-N 1 1 335.412 -1.091 50 0 EAAAMO C[C@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000106911690 414896528 /nfs/dbraw/zinc/89/65/28/414896528.db2.gz YGFHSQDXFXUMHT-QWRGUYRKSA-N 1 1 342.421 -1.059 50 0 EAAAMO CC[N@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000107059025 375176401 /nfs/dbraw/zinc/17/64/01/375176401.db2.gz LUBHGSHQJCXRNY-ZJUUUORDSA-N 1 1 330.410 -1.298 50 0 EAAAMO C[N@H+]1CCN(S(=O)(=O)N2CCOCC2)C[C@@]12CCNC(=O)CC2 ZINC000107669252 204242727 /nfs/dbraw/zinc/24/27/27/204242727.db2.gz KUCLXCCPPWFKAG-CQSZACIVSA-N 1 1 346.453 -1.150 50 0 EAAAMO C[N@@H+]1CCN(S(=O)(=O)N2CCOCC2)C[C@@]12CCNC(=O)CC2 ZINC000107669252 204242723 /nfs/dbraw/zinc/24/27/23/204242723.db2.gz KUCLXCCPPWFKAG-CQSZACIVSA-N 1 1 346.453 -1.150 50 0 EAAAMO CS(=O)(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1Nc1cc2nncn2c(N)[nH+]1 ZINC000219608682 274173026 /nfs/dbraw/zinc/17/30/26/274173026.db2.gz FAQIILRFWDKETG-PZNDFVKQSA-N 1 1 339.381 -1.177 50 0 EAAAMO O=C([O-])[C@@H]1CN(c2cnccn2)CC[N@@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000219620368 686419119 /nfs/dbraw/zinc/41/91/19/686419119.db2.gz QQOFVGAAEGHRHK-ZDUSSCGKSA-N 1 1 348.407 -1.269 50 0 EAAAMO COCC(=O)N1CC[N@@H+](C)C[C@@H]1C(=O)NCCc1noc(CO)n1 ZINC000222539615 414910894 /nfs/dbraw/zinc/91/08/94/414910894.db2.gz KJCQZRZCRMKBHE-SNVBAGLBSA-N 1 1 341.368 -1.990 50 0 EAAAMO COCC(=O)N1CC[N@H+](C)C[C@@H]1C(=O)NCCc1noc(CO)n1 ZINC000222539615 414910887 /nfs/dbraw/zinc/91/08/87/414910887.db2.gz KJCQZRZCRMKBHE-SNVBAGLBSA-N 1 1 341.368 -1.990 50 0 EAAAMO CC[N@@H+]1C[C@H](NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H](C)C1 ZINC000229310669 375227174 /nfs/dbraw/zinc/22/71/74/375227174.db2.gz LUBHGSHQJCXRNY-UWVGGRQHSA-N 1 1 330.410 -1.298 50 0 EAAAMO COCC(=O)N1CC[N@@H+](C)C[C@H]1C(=O)NCCc1noc(CO)n1 ZINC000230582741 374572262 /nfs/dbraw/zinc/57/22/62/374572262.db2.gz KJCQZRZCRMKBHE-JTQLQIEISA-N 1 1 341.368 -1.990 50 0 EAAAMO COCC(=O)N1CC[N@H+](C)C[C@H]1C(=O)NCCc1noc(CO)n1 ZINC000230582741 374572254 /nfs/dbraw/zinc/57/22/54/374572254.db2.gz KJCQZRZCRMKBHE-JTQLQIEISA-N 1 1 341.368 -1.990 50 0 EAAAMO Cn1cc(S(=O)(=O)N2CC[N@H+]3CCC[C@H]3C2)c(=O)n(C)c1=O ZINC000247471578 294270536 /nfs/dbraw/zinc/27/05/36/294270536.db2.gz HCUKHGDBFTZCIT-JTQLQIEISA-N 1 1 328.394 -1.447 50 0 EAAAMO C[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000247539703 374338811 /nfs/dbraw/zinc/33/88/11/374338811.db2.gz YGFHSQDXFXUMHT-MNOVXSKESA-N 1 1 342.421 -1.059 50 0 EAAAMO Cn1c(=O)cc(C(=O)NCC2(CN3CC[NH+](C)CC3)CC2)n(C)c1=O ZINC000299778385 258088397 /nfs/dbraw/zinc/08/83/97/258088397.db2.gz QJXQKDHXCFYQBO-UHFFFAOYSA-N 1 1 349.435 -1.159 50 0 EAAAMO CN(C)S(=O)(=O)N[C@@H]1CC[N@@H+](CCc2nccn2C)C[C@H]1O ZINC000426470897 415191215 /nfs/dbraw/zinc/19/12/15/415191215.db2.gz SURWBRQNMKYYSD-VXGBXAGGSA-N 1 1 331.442 -1.206 50 0 EAAAMO CN(C)C(=O)C[N@H+]1CC[C@@H](NC(=O)Cn2cccnc2=O)[C@H](O)C1 ZINC000426509778 415187337 /nfs/dbraw/zinc/18/73/37/415187337.db2.gz BAFSJBPQKXTAIU-VXGBXAGGSA-N 1 1 337.380 -2.117 50 0 EAAAMO CN(C)C(=O)C[N@@H+]1CC[C@@H](NC(=O)Cn2cccnc2=O)[C@H](O)C1 ZINC000426509778 415187331 /nfs/dbraw/zinc/18/73/31/415187331.db2.gz BAFSJBPQKXTAIU-VXGBXAGGSA-N 1 1 337.380 -2.117 50 0 EAAAMO CS(=O)(=O)NCCNc1cc([C@H]2CCOC2)[nH+]c(NCCO)n1 ZINC000426522893 374371554 /nfs/dbraw/zinc/37/15/54/374371554.db2.gz LZOINQBYROCMPO-JTQLQIEISA-N 1 1 345.425 -1.810 50 0 EAAAMO CS(=O)(=O)NCCNc1cc([C@@H]2CCOC2)[nH+]c(NCCO)n1 ZINC000426522897 374371770 /nfs/dbraw/zinc/37/17/70/374371770.db2.gz LZOINQBYROCMPO-SNVBAGLBSA-N 1 1 345.425 -1.810 50 0 EAAAMO OC1CN(c2nc(NCCc3nn[nH]n3)cc([C@@H]3CCOC3)[nH+]2)C1 ZINC000426590002 415421535 /nfs/dbraw/zinc/42/15/35/415421535.db2.gz PTVRSELERPLIGU-SECBINFHSA-N 1 1 332.368 -0.671 50 0 EAAAMO OC1CN(c2nc(NCCc3nn[nH]n3)cc([C@H]3CCOC3)[nH+]2)C1 ZINC000426590003 415420221 /nfs/dbraw/zinc/42/02/21/415420221.db2.gz PTVRSELERPLIGU-VIFPVBQESA-N 1 1 332.368 -0.671 50 0 EAAAMO O=S(=O)(c1ccco1)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1 ZINC000585137080 374329795 /nfs/dbraw/zinc/32/97/95/374329795.db2.gz HGUSNIYYLFDRHL-UHFFFAOYSA-N 1 1 335.407 -1.113 50 0 EAAAMO Cc1n[nH]cc1S(=O)(=O)N1CC(S(=O)(=O)N2CC[NH2+]CC2)C1 ZINC000585137124 374329851 /nfs/dbraw/zinc/32/98/51/374329851.db2.gz JPCCSXZBIVJBDD-UHFFFAOYSA-N 1 1 349.438 -1.674 50 0 EAAAMO O=C([O-])[C@H]1CN(c2cnccn2)CC[N@@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000828479889 686371384 /nfs/dbraw/zinc/37/13/84/686371384.db2.gz QQOFVGAAEGHRHK-CYBMUJFWSA-N 1 1 348.407 -1.269 50 0 EAAAMO Cn1cc(S(=O)(=O)N2CC(S(=O)(=O)N3CC[NH2+]CC3)C2)cn1 ZINC000864094027 583436210 /nfs/dbraw/zinc/43/62/10/583436210.db2.gz AMOPLQMLTPIUCG-UHFFFAOYSA-N 1 1 349.438 -1.972 50 0 EAAAMO CN(C)C(=O)C[N@H+]1CCCN(C(=O)CCNS(C)(=O)=O)CC1 ZINC000952983336 670356595 /nfs/dbraw/zinc/35/65/95/670356595.db2.gz KIOCCLVQLBIUTC-UHFFFAOYSA-N 1 1 334.442 -1.452 50 0 EAAAMO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)CCNS(C)(=O)=O)CC1 ZINC000952983336 670356590 /nfs/dbraw/zinc/35/65/90/670356590.db2.gz KIOCCLVQLBIUTC-UHFFFAOYSA-N 1 1 334.442 -1.452 50 0 EAAAMO