smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(C2CC[NH2+]CC2)nc(CO)[n-]1 ZINC000072209932 259316050 /nfs/dbraw/zinc/31/60/50/259316050.db2.gz IETBNIHJWRFNKU-UHFFFAOYSA-N 0 1 209.249 0.142 40 0 BCABMN NCc1nnn(Cc2ccccc2)c1N ZINC000001571360 342703778 /nfs/dbraw/zinc/70/37/78/342703778.db2.gz HKFNHXKHVGIJBA-UHFFFAOYSA-N 0 1 203.249 0.367 40 0 in-vitro BCABMN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](CO)[NH2+]1 ZINC000001871556 342713307 /nfs/dbraw/zinc/71/33/07/342713307.db2.gz LDAVCJCEEGGHMQ-MNOVXSKESA-N 0 1 246.266 0.800 40 0 BCABMN CCCCN(C)C(=O)CN1CCC(CO)CC1 ZINC000260481613 343131586 /nfs/dbraw/zinc/13/15/86/343131586.db2.gz KFZVZJHRAOOMEC-UHFFFAOYSA-N 0 1 242.363 0.949 40 0 BCABMN O=C([O-])C1C[NH+](CC(=O)NC2CCCCC2)C1 ZINC000071173564 343237008 /nfs/dbraw/zinc/23/70/08/343237008.db2.gz JSQTWKJDVWRYMB-UHFFFAOYSA-N 0 1 240.303 0.452 40 0 BCABMN 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/nfs/dbraw/zinc/04/26/81/188042681.db2.gz GGWWTZDHBYGLPI-UHFFFAOYSA-N 0 1 210.281 0.859 40 0 BCABMN NC(=O)CCc1ccc([C@H]2CNCCO2)nc1 ZINC000257198203 181227909 /nfs/dbraw/zinc/22/79/09/181227909.db2.gz VXXVSDBPENVISA-LLVKDONJSA-N 0 1 235.287 0.160 40 0 BCABMN NC(=S)c1n[nH]cc1Br ZINC000004277650 181320667 /nfs/dbraw/zinc/32/06/67/181320667.db2.gz OXJJFWJXMFNBKR-UHFFFAOYSA-N 0 1 206.068 0.806 40 0 BCABMN O=C(N[C@H]1C=CCc2nsnc21)c1ncn[nH]1 ZINC000005670145 182325991 /nfs/dbraw/zinc/32/59/91/182325991.db2.gz JUEMITCIKHJTPE-YFKPBYRVSA-N 0 1 248.271 0.240 40 0 BCABMN O=C(N[C@H]1C=CCc2nsnc21)c1nc[nH]n1 ZINC000005670145 182325993 /nfs/dbraw/zinc/32/59/93/182325993.db2.gz JUEMITCIKHJTPE-YFKPBYRVSA-N 0 1 248.271 0.240 40 0 BCABMN OCCN1CCCC[C@H]1c1cnccn1 ZINC000072382228 183073283 /nfs/dbraw/zinc/07/32/83/183073283.db2.gz DKUDXOJBRCCHMQ-NSHDSACASA-N 0 1 207.277 0.996 40 0 BCABMN O[C@H]1CN(Cc2cnc[nH]2)C[C@@]12CCCO2 ZINC000257252937 183244034 /nfs/dbraw/zinc/24/40/34/183244034.db2.gz 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/nfs/dbraw/zinc/18/10/82/173181082.db2.gz RNVFSHMJLDKSCA-WDEREUQCSA-N 0 1 220.272 0.999 40 0 BCABMN CNC(=O)CN1CC[C@@]2(CCCO2)[C@@H](OC)C1 ZINC000257274322 173275099 /nfs/dbraw/zinc/27/50/99/173275099.db2.gz NKMBVDAXZDUIFG-JQWIXIFHSA-N 0 1 242.319 0.002 40 0 BCABMN COc1ccc(-c2nc(CO)n[nH]2)cc1OC ZINC000085384007 175039243 /nfs/dbraw/zinc/03/92/43/175039243.db2.gz XIPQLJOIKXAYJO-UHFFFAOYSA-N 0 1 235.243 0.981 40 0 BCABMN COc1ccc(C[C@H](C[NH3+])[P@](=O)([O-])O)cc1 ZINC000031716065 175117259 /nfs/dbraw/zinc/11/72/59/175117259.db2.gz GSXRTTDDXCNSGN-SNVBAGLBSA-N 0 1 245.215 0.743 40 0 BCABMN CS(=O)(=O)C[C@H](N)c1ccc(N)cc1 ZINC000096524743 175425744 /nfs/dbraw/zinc/42/57/44/175425744.db2.gz RAVGETAZUPOZRO-VIFPVBQESA-N 0 1 214.290 0.313 40 0 BCABMN C[C@H]1CCCN1C(=O)c1[nH]nc2c1CNCC2 ZINC000188540862 177108135 /nfs/dbraw/zinc/10/81/35/177108135.db2.gz KLWDKBJGONXDIV-QMMMGPOBSA-N 0 1 234.303 0.680 40 0 BCABMN C[C@H]1CCc2nn3c(cc2C1)nnc3CN ZINC000096530170 177209984 /nfs/dbraw/zinc/20/99/84/177209984.db2.gz VGSPZXOIIFATRO-ZETCQYMHSA-N 0 1 217.276 0.708 40 0 BCABMN COC(=O)[C@@H](C)C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000036533286 487763525 /nfs/dbraw/zinc/76/35/25/487763525.db2.gz GJTHPVJBARVULH-YUMQZZPRSA-N 0 1 215.249 0.202 40 0 BCABMN CC(C)n1cc(N2C(=O)[C@H](N)[C@H]2C)cn1 ZINC000225777500 519961921 /nfs/dbraw/zinc/96/19/21/519961921.db2.gz QCRSFCCWZUWRGH-VXNVDRBHSA-N 0 1 208.265 0.526 40 0 BCABMN CCOC(=O)CC[C@](C)(N)C(=O)OCC ZINC000138691058 520713391 /nfs/dbraw/zinc/71/33/91/520713391.db2.gz ONSKKRZYZNCEFD-JTQLQIEISA-N 0 1 217.265 0.610 40 0 BCABMN CCCn1cc(N2C(=O)[C@@H](N)[C@H]2C)cn1 ZINC000225777571 521653972 /nfs/dbraw/zinc/65/39/72/521653972.db2.gz KGLBFRLWOAMBBD-APPZFPTMSA-N 0 1 208.265 0.356 40 0 BCABMN C[C@H]1[C@H](N)C(=O)N1c1cnn(CC(F)F)c1 ZINC000225777982 525105539 /nfs/dbraw/zinc/10/55/39/525105539.db2.gz DXTBVIMVEBTXIK-XNCJUZBTSA-N 0 1 230.218 0.211 40 0 BCABMN C[C@@H]1[C@@H](N)C(=O)N1c1cnn(CC(F)F)c1 ZINC000225777921 525661391 /nfs/dbraw/zinc/66/13/91/525661391.db2.gz DXTBVIMVEBTXIK-SVGQVSJJSA-N 0 1 230.218 0.211 40 0 BCABMN C[C@@H]1[C@H](N)C(=O)N1c1cnn(CC(F)(F)F)c1 ZINC000225777873 525699344 /nfs/dbraw/zinc/69/93/44/525699344.db2.gz MTCXNBUVPWJLPF-VDTYLAMSSA-N 0 1 248.208 0.508 40 0 BCABMN O=c1ccn(Cc2nn[nH]n2)c2cc(F)ccc12 ZINC000064874588 259312947 /nfs/dbraw/zinc/31/29/47/259312947.db2.gz BWUKHNJYWWRISS-UHFFFAOYSA-N 0 1 245.217 0.702 40 0 BCABMN [NH3+][C@@H](Cc1n[nH]c2ccccc21)C(=O)[O-] ZINC000006088133 342773583 /nfs/dbraw/zinc/77/35/83/342773583.db2.gz IFEKQNAXDMZERW-ZETCQYMHSA-N 0 1 205.217 0.517 40 0 in-vitro BCABMN O=C([O-])[C@@H]1CC[C@@H]2[C@H](C1)[C@H](O)[C@@H]1CCC[N@H+]21 ZINC000252486723 259326060 /nfs/dbraw/zinc/32/60/60/259326060.db2.gz MLZPGLZBMQUCKW-XXFSISAASA-N 0 1 225.288 0.695 40 0 BCABMN CSc1nc2[nH]c(=O)c(C)nc2c(=O)[nH]1 ZINC000018210031 342934853 /nfs/dbraw/zinc/93/48/53/342934853.db2.gz BIVZDTOEJMRHRG-UHFFFAOYSA-N 0 1 224.245 0.037 40 0 in-vitro BCABMN O=c1[n-]c(N2CCCC2)nc2c1CC[NH2+]CC2 ZINC000019015021 342940936 /nfs/dbraw/zinc/94/09/36/342940936.db2.gz DQIGKVIVQLFZMQ-UHFFFAOYSA-N 0 1 234.303 0.058 40 0 BCABMN CC[C@@H](C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000022122546 343040333 /nfs/dbraw/zinc/04/03/33/343040333.db2.gz YKTANAXSNKVWKV-YIZRAAEISA-N 0 1 201.266 0.959 40 0 BCABMN O=C1NC(=O)/C(=C\c2ccc(O)cc2)N1 ZINC000012428936 187250893 /nfs/dbraw/zinc/25/08/93/187250893.db2.gz UPDDIBZITPTASO-VMPITWQZSA-N 0 1 204.185 0.573 40 0 BCABMN O=C([O-])C1C[NH+](CC(=O)N2CCCCCC2)C1 ZINC000071174033 343237187 /nfs/dbraw/zinc/23/71/87/343237187.db2.gz AGTWTBMEIXDDOI-UHFFFAOYSA-N 0 1 240.303 0.405 40 0 BCABMN C[N@@H+](CC(=O)[O-])Cc1ccc2c(c1)OCCO2 ZINC000033465907 343297054 /nfs/dbraw/zinc/29/70/54/343297054.db2.gz GDQKNUAKWXTKSJ-UHFFFAOYSA-N 0 1 237.255 0.974 40 0 BCABMN CC(C)N(CC(=O)c1ccc[nH]1)C(=O)CN ZINC000079436508 187263194 /nfs/dbraw/zinc/26/31/94/187263194.db2.gz SVROVHKSCFMPQH-UHFFFAOYSA-N 0 1 223.276 0.393 40 0 BCABMN CC[N@H+]1CCC[C@@](C)(n2cc(C(=O)[O-])nn2)C1 ZINC000096510192 343756147 /nfs/dbraw/zinc/75/61/47/343756147.db2.gz ULLNPMBMHZEKKT-LLVKDONJSA-N 0 1 238.291 0.807 40 0 BCABMN CC[C@@H](C)NC(=O)C[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000032100224 343779432 /nfs/dbraw/zinc/77/94/32/343779432.db2.gz CIFIYEPSNDMWAT-NXEZZACHSA-N 0 1 242.319 0.698 40 0 BCABMN O=C([O-])[C@@H]1CCC[N@@H+](CC(=O)N2CCCC2)C1 ZINC000033468982 343780052 /nfs/dbraw/zinc/78/00/52/343780052.db2.gz UWHGKAQZULRZMF-SNVBAGLBSA-N 0 1 240.303 0.405 40 0 BCABMN CC(C)CCNC(=O)CN1CCC[C@@H](CO)C1 ZINC000047916259 343781911 /nfs/dbraw/zinc/78/19/11/343781911.db2.gz IUKZTYAGGXYDIJ-GFCCVEGCSA-N 0 1 242.363 0.853 40 0 BCABMN Nc1cc(N2CCC[C@@H](O)C2)nc(C2CC2)n1 ZINC000126982214 343787218 /nfs/dbraw/zinc/78/72/18/343787218.db2.gz RTGGTKMMFFDFSX-SECBINFHSA-N 0 1 234.303 0.897 40 0 BCABMN Cc1[nH+]ccn1-c1cc(C(=O)[O-])ncn1 ZINC000199881880 343791955 /nfs/dbraw/zinc/79/19/55/343791955.db2.gz FPQTWQZTYIPJLS-UHFFFAOYSA-N 0 1 204.189 0.669 40 0 BCABMN O=C([O-])C[N@@H+]1CC[C@](O)(C(F)(F)F)C1 ZINC000306927184 343797375 /nfs/dbraw/zinc/79/73/75/343797375.db2.gz SKRNCZCPIQBPAE-ZCFIWIBFSA-N 0 1 213.155 0.070 40 0 BCABMN CCOC[C@H]1CCC[N@H+]1[C@H](C)C(=O)[O-] ZINC000409426484 343797902 /nfs/dbraw/zinc/79/79/02/343797902.db2.gz IFKFRGCFHCNDIN-RKDXNWHRSA-N 0 1 201.266 0.960 40 0 BCABMN COCC[N@@H+](CCC(=O)[O-])C1CCOCC1 ZINC000409426795 343798865 /nfs/dbraw/zinc/79/88/65/343798865.db2.gz CZPZFGVDEBXDPV-UHFFFAOYSA-N 0 1 231.292 0.589 40 0 BCABMN COc1cccc2c1CCN2C(=O)CN ZINC000409426862 343799173 /nfs/dbraw/zinc/79/91/73/343799173.db2.gz IWIOJPPWDDQFLQ-UHFFFAOYSA-N 0 1 206.245 0.543 40 0 BCABMN OCc1cn(C2CCN(CCF)CC2)nn1 ZINC000409427168 343799957 /nfs/dbraw/zinc/79/99/57/343799957.db2.gz UYCUNVFYHHJTNY-UHFFFAOYSA-N 0 1 228.271 0.377 40 0 BCABMN CC[N@H+]1C[C@H](C(=O)[O-])C2(C1)CCOCC2 ZINC000409421961 343812011 /nfs/dbraw/zinc/81/20/11/343812011.db2.gz ALUUQIBTJQYVRF-SECBINFHSA-N 0 1 213.277 0.820 40 0 BCABMN CCN(CC)c1nccn2c(CN)nnc12 ZINC000409422607 343813729 /nfs/dbraw/zinc/81/37/29/343813729.db2.gz IQAVCFZVYKZGCR-UHFFFAOYSA-N 0 1 220.280 0.429 40 0 BCABMN COC[C@@]12CCC[C@@H]1C[N@@H+](CC(=O)[O-])C2 ZINC000409425577 343819680 /nfs/dbraw/zinc/81/96/80/343819680.db2.gz AUTQRUPJTGMBTB-KOLCDFICSA-N 0 1 213.277 0.820 40 0 BCABMN CC[C@H](C(=O)[O-])[N@H+]1CC[C@H](O)[C@H](CCF)C1 ZINC000409425945 343820770 /nfs/dbraw/zinc/82/07/70/343820770.db2.gz BJZJRLPXONXIBG-BBBLOLIVSA-N 0 1 233.283 0.892 40 0 BCABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](O)[C@@H](CC2CC2)C1 ZINC000409432005 343824621 /nfs/dbraw/zinc/82/46/21/343824621.db2.gz KLLHVRHAIKNTMQ-DVVUODLYSA-N 0 1 227.304 0.942 40 0 BCABMN CCC[C@@H]1C[N@H+]([C@H](C)C(=O)[O-])CC[C@@H]1O ZINC000409432075 343824989 /nfs/dbraw/zinc/82/49/89/343824989.db2.gz KTNSKOAOLKCJIU-BBBLOLIVSA-N 0 1 215.293 0.942 40 0 BCABMN O=C([O-])CC[N@@H+]1C[C@H]2CCC[C@@]2(CO)C1 ZINC000409432363 343826184 /nfs/dbraw/zinc/82/61/84/343826184.db2.gz LEYZGGQLNSIARA-KOLCDFICSA-N 0 1 213.277 0.556 40 0 BCABMN CC[C@H]1C[N@@H+](CCC(=O)[O-])CC[C@@H]1O ZINC000409429470 343805763 /nfs/dbraw/zinc/80/57/63/343805763.db2.gz HMMIRNLBVNLRDJ-IUCAKERBSA-N 0 1 201.266 0.554 40 0 BCABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@H](CO)C2(CCC2)C1 ZINC000409429599 343806005 /nfs/dbraw/zinc/80/60/05/343806005.db2.gz HRFMTPOEXCRPRZ-NXEZZACHSA-N 0 1 227.304 0.944 40 0 BCABMN CC[C@H](C(=O)[O-])[N@H+]1CC[C@]2(C1)C[C@H](O)CCO2 ZINC000409429630 343806193 /nfs/dbraw/zinc/80/61/93/343806193.db2.gz HSAYEQYSGYSONE-CKYFFXLPSA-N 0 1 243.303 0.465 40 0 BCABMN COC[C@@H]1C[N@@H+](CC(=O)[O-])CC12CCC2 ZINC000409430033 343807189 /nfs/dbraw/zinc/80/71/89/343807189.db2.gz IDWTUUPHYANIMI-VIFPVBQESA-N 0 1 213.277 0.820 40 0 BCABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@H](C)[C@@H](CO)C1 ZINC000409429933 343807195 /nfs/dbraw/zinc/80/71/95/343807195.db2.gz PRKFHLPNBDRNAD-DJLDLDEBSA-N 0 1 201.266 0.410 40 0 BCABMN CO[C@@H]1CCO[C@]2(CC[N@@H+](CCC(=O)[O-])C2)C1 ZINC000409430328 343807981 /nfs/dbraw/zinc/80/79/81/343807981.db2.gz IJEJONHQGOYJES-ZYHUDNBSSA-N 0 1 243.303 0.731 40 0 BCABMN COC[C@@H]1C[N@@H+](CC(=O)[O-])C[C@H]1C(F)(F)F ZINC000409430500 343808471 /nfs/dbraw/zinc/80/84/71/343808471.db2.gz IQQJVMXWYNRLHA-NKWVEPMBSA-N 0 1 241.209 0.828 40 0 BCABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@]2(C1)C[C@@H](O)CCO2 ZINC000409431201 343809752 /nfs/dbraw/zinc/80/97/52/343809752.db2.gz JPQKROAPSZNISX-WCABBAIRSA-N 0 1 229.276 0.075 40 0 BCABMN NCC(=O)Nc1ccnn1[C@H]1CCSC1 ZINC000400587266 343810770 /nfs/dbraw/zinc/81/07/70/343810770.db2.gz WDWCEPNHISUWEH-ZETCQYMHSA-N 0 1 226.305 0.458 40 0 BCABMN CC(C)C[C@@H]1C[N@@H+](CC(=O)[O-])CC[C@@H]1O ZINC000409432971 343828852 /nfs/dbraw/zinc/82/88/52/343828852.db2.gz LXPXINUTWNIJGT-ZJUUUORDSA-N 0 1 215.293 0.800 40 0 BCABMN CCO[C@@H]1C[N@H+]([C@@H](CC)C(=O)[O-])C[C@H]1OC ZINC000409435500 343833871 /nfs/dbraw/zinc/83/38/71/343833871.db2.gz VATQLDUJSLECHL-IVZWLZJFSA-N 0 1 231.292 0.585 40 0 BCABMN CO[C@@H]1CCO[C@]2(CC[N@@H+](CC(=O)[O-])C2)C1 ZINC000409436138 343837576 /nfs/dbraw/zinc/83/75/76/343837576.db2.gz YHVXZERSBTYAIU-MWLCHTKSSA-N 0 1 229.276 0.341 40 0 BCABMN CO[C@H]1C[N@H+](C2CCC(C(=O)[O-])CC2)C[C@@H]1O ZINC000409436451 343837863 /nfs/dbraw/zinc/83/78/63/343837863.db2.gz ZWRWNCOSXYOETO-TVUZUIDESA-N 0 1 243.303 0.321 40 0 BCABMN CO[C@H]1C[N@H+](C2CCC(C(=O)[O-])CC2)C[C@H]1O ZINC000409436450 343838128 /nfs/dbraw/zinc/83/81/28/343838128.db2.gz ZWRWNCOSXYOETO-LXKPXOPUSA-N 0 1 243.303 0.321 40 0 BCABMN CC1(C)C[N@@H+](CCC(=O)[O-])C[C@H]1CO ZINC000409435878 343840074 /nfs/dbraw/zinc/84/00/74/343840074.db2.gz XBJGHWJHNXFKFV-QMMMGPOBSA-N 0 1 201.266 0.411 40 0 BCABMN [NH3+][C@@H](C(=O)[O-])c1ccc(N2CCCC2)o1 ZINC000409441840 343861024 /nfs/dbraw/zinc/86/10/24/343861024.db2.gz RPXREWSVFLABQG-SECBINFHSA-N 0 1 210.233 0.964 40 0 BCABMN NC(=O)c1cc([C@@H]2CCCCN2)nn1CCF ZINC000409443192 343866071 /nfs/dbraw/zinc/86/60/71/343866071.db2.gz IOTMAUOMTCAYHY-QMMMGPOBSA-N 0 1 240.282 0.766 40 0 BCABMN NC(=O)c1cc([C@H]2CCCCN2)nn1CCF ZINC000409443191 343866130 /nfs/dbraw/zinc/86/61/30/343866130.db2.gz IOTMAUOMTCAYHY-MRVPVSSYSA-N 0 1 240.282 0.766 40 0 BCABMN NCC(=O)Nc1ccnn1C1CCCC1 ZINC000082275037 344153042 /nfs/dbraw/zinc/15/30/42/344153042.db2.gz HADYHOBXEJPTGV-UHFFFAOYSA-N 0 1 208.265 0.895 40 0 BCABMN C[N@H+]1CCC[C@H](C(=O)N2CC[C@H](C(=O)[O-])C2)C1 ZINC000257708642 345782092 /nfs/dbraw/zinc/78/20/92/345782092.db2.gz QULFIEOVJOIDBM-UWVGGRQHSA-N 0 1 240.303 0.261 40 0 BCABMN Cc1cc(N2CCOCC2)nc(CN)n1 ZINC000257741933 345782115 /nfs/dbraw/zinc/78/21/15/345782115.db2.gz SQCYFRHVRAFVTQ-UHFFFAOYSA-N 0 1 208.265 0.080 40 0 BCABMN Cc1ncc(CO)c(C[NH2+]C2CC2)c1[O-] ZINC000164004971 345782169 /nfs/dbraw/zinc/78/21/69/345782169.db2.gz YRUNGIKPRGXEQN-UHFFFAOYSA-N 0 1 208.261 0.840 40 0 BCABMN CCCCN(C)C(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000080021977 345895816 /nfs/dbraw/zinc/89/58/16/345895816.db2.gz MIHLSQIATZUOPR-SNVBAGLBSA-N 0 1 242.319 0.651 40 0 BCABMN CCCCN(C)C(=O)C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000080021975 345896175 /nfs/dbraw/zinc/89/61/75/345896175.db2.gz MIHLSQIATZUOPR-JTQLQIEISA-N 0 1 242.319 0.651 40 0 BCABMN CCN1CCN(c2cc(NC)ncn2)CC1 ZINC000087805600 345941209 /nfs/dbraw/zinc/94/12/09/345941209.db2.gz PFJCBIDANMUDLU-UHFFFAOYSA-N 0 1 221.308 0.660 40 0 BCABMN O=C(NC[C@@H]1CCCO1)[C@H]1CCc2[nH]cnc2C1 ZINC000225509275 187320724 /nfs/dbraw/zinc/32/07/24/187320724.db2.gz CLPQCFXBXPNBGC-UWVGGRQHSA-N 0 1 249.314 0.810 40 0 BCABMN CCCCc1c(O)n(C)c(=O)n(C)c1=O ZINC000001716690 346469983 /nfs/dbraw/zinc/46/99/83/346469983.db2.gz PAAOBODHLHVLMN-UHFFFAOYSA-N 0 1 212.249 0.843 40 0 BCABMN O=c1ncc(F)c(Nc2ccncc2)[nH]1 ZINC000588229345 346650210 /nfs/dbraw/zinc/65/02/10/346650210.db2.gz XGGRRWMOQJPGSD-UHFFFAOYSA-N 0 1 206.180 0.882 40 0 BCABMN CCO[P@](=O)([O-])OCCSC(N)=[NH2+] ZINC000016688031 347196598 /nfs/dbraw/zinc/19/65/98/347196598.db2.gz XCBIEFSRDPVOJD-UHFFFAOYSA-N 0 1 228.210 0.767 40 0 BCABMN Cc1cccc([C@H](N)[C@@H](CO)S(C)(=O)=O)c1 ZINC000096525117 179200070 /nfs/dbraw/zinc/20/00/70/179200070.db2.gz TZVNIYOPIYNTPS-MNOVXSKESA-N 0 1 243.328 0.400 40 0 BCABMN Cc1ccccc1C[N@@H+]1CCNC[C@@H]1C(=O)[O-] ZINC000072203911 179275222 /nfs/dbraw/zinc/27/52/22/179275222.db2.gz SIWGYKCDWORDQN-GFCCVEGCSA-N 0 1 234.299 0.853 40 0 BCABMN Cc1ccccc1C[N@H+]1CCNC[C@@H]1C(=O)[O-] ZINC000072203911 179275224 /nfs/dbraw/zinc/27/52/24/179275224.db2.gz SIWGYKCDWORDQN-GFCCVEGCSA-N 0 1 234.299 0.853 40 0 BCABMN O=C1C[C@@H](NCCCO)C(=O)N1c1ccccc1 ZINC000004615292 347952680 /nfs/dbraw/zinc/95/26/80/347952680.db2.gz CAPRJZQETRIFDR-LLVKDONJSA-N 0 1 248.282 0.291 40 0 BCABMN O=C(CN1CC[C@H](CO)C1)NC1CCCC1 ZINC000051886613 191113620 /nfs/dbraw/zinc/11/36/20/191113620.db2.gz ALRBITRJOWIESZ-JTQLQIEISA-N 0 1 226.320 0.359 40 0 BCABMN CC(C)[C@H]([NH3+])C(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000040673622 363145464 /nfs/dbraw/zinc/14/54/64/363145464.db2.gz BEZIYXRYOQMVKT-UWVGGRQHSA-N 0 1 213.325 0.180 40 0 BCABMN CC(=O)N1CC[C@@H](C[N@@H+](CC(=O)[O-])C2CC2)C1 ZINC000079405121 188291930 /nfs/dbraw/zinc/29/19/30/188291930.db2.gz UMZFULHLKNBHEI-SNVBAGLBSA-N 0 1 240.303 0.404 40 0 BCABMN CC(C)[N@H+](CC(=O)[O-])C[C@H]1CCCN1C ZINC000083318567 188295348 /nfs/dbraw/zinc/29/53/48/188295348.db2.gz PRHWCEMNEZNTTJ-SNVBAGLBSA-N 0 1 214.309 0.876 40 0 BCABMN CC(C)[N@@H+](CC(=O)[O-])C[C@H]1CCN(C)C1 ZINC000083318573 188295651 /nfs/dbraw/zinc/29/56/51/188295651.db2.gz NXUJHNBZHLKZLJ-JTQLQIEISA-N 0 1 214.309 0.733 40 0 BCABMN CC(C)[N@H+](CC(=O)[O-])C[C@H]1CCN(C)C1 ZINC000083318573 188295653 /nfs/dbraw/zinc/29/56/53/188295653.db2.gz NXUJHNBZHLKZLJ-JTQLQIEISA-N 0 1 214.309 0.733 40 0 BCABMN CC(C)[N@@H+](CC(=O)[O-])[C@@H]1CCCN(C)C1 ZINC000083318575 188296018 /nfs/dbraw/zinc/29/60/18/188296018.db2.gz PGBPRVGAGWKUNP-SNVBAGLBSA-N 0 1 214.309 0.876 40 0 BCABMN COc1ccc(OC)c2c(=O)cn[nH]c12 ZINC000034127475 355798062 /nfs/dbraw/zinc/79/80/62/355798062.db2.gz CNPQTNMBDZECDV-UHFFFAOYSA-N 0 1 206.201 0.940 40 0 BCABMN Cc1c(CNCc2ccnn2C)cnn1C ZINC000020349876 357339443 /nfs/dbraw/zinc/33/94/43/357339443.db2.gz LMQJYNIUJISAIM-UHFFFAOYSA-N 0 1 219.292 0.752 40 0 BCABMN O=c1[n-]c(-c2ccccn2)nc2c1C[NH2+]CC2 ZINC000034386488 358451375 /nfs/dbraw/zinc/45/13/75/358451375.db2.gz KTQNZBBAHKVVMV-UHFFFAOYSA-N 0 1 228.255 0.478 40 0 BCABMN COC[C@@H]1CCCC[N@H+]1[C@H](C)C(=O)[O-] ZINC000396082772 359806937 /nfs/dbraw/zinc/80/69/37/359806937.db2.gz WBRUOTJKXLVJEN-BDAKNGLRSA-N 0 1 201.266 0.960 40 0 BCABMN N=C1N[C@@H](c2ccccc2)Nc2ncnn21 ZINC000040175510 181339482 /nfs/dbraw/zinc/33/94/82/181339482.db2.gz LHSLITYMGKXVGT-MRVPVSSYSA-N 0 1 214.232 0.565 40 0 BCABMN NCC(=O)N(CC(=O)c1ccc[nH]1)C1CC1 ZINC000079436513 181347227 /nfs/dbraw/zinc/34/72/27/181347227.db2.gz IXSWJRLEHRZDPW-UHFFFAOYSA-N 0 1 221.260 0.147 40 0 BCABMN NCC(=O)Nc1ccnn1Cc1ccccc1 ZINC000306984989 181356669 /nfs/dbraw/zinc/35/66/69/181356669.db2.gz MUEVRJRLRCEXFH-UHFFFAOYSA-N 0 1 230.271 0.829 40 0 BCABMN CN(C)CC(=O)N1CCC[C@H]1c1ccnc(N)n1 ZINC000205702412 368359661 /nfs/dbraw/zinc/35/96/61/368359661.db2.gz AOPADRAJLYWOFT-JTQLQIEISA-N 0 1 249.318 0.284 40 0 BCABMN O[C@@H]1CN[C@@H](c2nc3cc[nH]cc-3n2)C1 ZINC000252492375 370061537 /nfs/dbraw/zinc/06/15/37/370061537.db2.gz MKGOUHRQEFBIIY-POYBYMJQSA-N 0 1 204.233 0.353 40 0 BCABMN O=C(Cc1ccsc1)N1CCNCC1 ZINC000020248645 182058023 /nfs/dbraw/zinc/05/80/23/182058023.db2.gz JGPBGYXEXQSOFS-UHFFFAOYSA-N 0 1 210.302 0.722 40 0 BCABMN O=C(NC[C@H]1CCCO1)[C@H]1CCc2[nH]cnc2C1 ZINC000225509338 182238931 /nfs/dbraw/zinc/23/89/31/182238931.db2.gz CLPQCFXBXPNBGC-VHSXEESVSA-N 0 1 249.314 0.810 40 0 BCABMN O=C(Nc1nn[nH]n1)Nc1ccc(F)cc1 ZINC000006926411 182355255 /nfs/dbraw/zinc/35/52/55/182355255.db2.gz IFEYXXNIVJHZKM-UHFFFAOYSA-N 0 1 222.183 0.983 40 0 BCABMN O=C([O-])C[N@H+]1CCC[C@H]1Cn1cccn1 ZINC000012398654 182462377 /nfs/dbraw/zinc/46/23/77/182462377.db2.gz FFMSLOMOVVFAJO-VIFPVBQESA-N 0 1 209.249 0.432 40 0 BCABMN c1c(CN2CCCC2)nc2n1CCNC2 ZINC000107488074 183321710 /nfs/dbraw/zinc/32/17/10/183321710.db2.gz WBPRIDIUOCWFHH-UHFFFAOYSA-N 0 1 206.293 0.582 40 0 BCABMN CCCN1CCC2=NC(NC#N)=NC(=O)C2C1 ZINC000049474138 169209071 /nfs/dbraw/zinc/20/90/71/169209071.db2.gz IHFDSUSIUXPMCB-UHFFFAOYSA-N 0 1 233.275 0.843 40 0 BCABMN O=C([O-])CC[N@H+]1CCOC[C@@H]2CCC[C@@H]21 ZINC000409434194 383828693 /nfs/dbraw/zinc/82/86/93/383828693.db2.gz OLVNSEQHUYSFIG-UWVGGRQHSA-N 0 1 213.277 0.962 40 0 BCABMN CC[C@H](C(=O)[O-])[N@@H+]1C[C@H]2C[C@@H](C1)C2OC ZINC000409433910 383828827 /nfs/dbraw/zinc/82/88/27/383828827.db2.gz ZFTKKBOEUYDQHJ-WSSOQDAQSA-N 0 1 213.277 0.816 40 0 BCABMN CC(=O)N1CCC[C@@H]1C[N@H+](C)CC(=O)[O-] ZINC000079404880 384134541 /nfs/dbraw/zinc/13/45/41/384134541.db2.gz PBBHTWCKEZLMHO-SECBINFHSA-N 0 1 214.265 0.014 40 0 BCABMN CC(C)(C)OC(=O)N[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410379 384135826 /nfs/dbraw/zinc/13/58/26/384135826.db2.gz CCVCVMIWAWLHLX-MRVPVSSYSA-N 0 1 244.291 0.670 40 0 BCABMN Nc1ncnc2[nH]c([C@H]3COCCO3)nc21 ZINC000005594779 384120466 /nfs/dbraw/zinc/12/04/66/384120466.db2.gz INMZMQMKRICKLQ-RXMQYKEDSA-N 0 1 221.220 0.023 40 0 BCABMN C[N@@H+](CC(=O)[O-])Cc1ccc(Cl)nn1 ZINC000079436000 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CC(C)C[C@H]1C[N@@H+](CC(=O)[O-])CC[C@H]1O ZINC000409432970 343828760 /nfs/dbraw/zinc/82/87/60/343828760.db2.gz LXPXINUTWNIJGT-VHSXEESVSA-N 0 1 215.293 0.800 40 0 BCABMN CO[C@@H]1C[N@H+]([C@H](C)C(=O)[O-])C[C@H]1n1ccnc1 ZINC000409434746 343835130 /nfs/dbraw/zinc/83/51/30/343835130.db2.gz QKAWMELRNOSYAO-OPRDCNLKSA-N 0 1 239.275 0.228 40 0 BCABMN O=C([O-])CC[N@@H+]1CCC[C@@]2(C[C@@H](O)CCO2)C1 ZINC000409436019 343836919 /nfs/dbraw/zinc/83/69/19/343836919.db2.gz XRMPWYJQRBGXTH-CMPLNLGQSA-N 0 1 243.303 0.467 40 0 BCABMN O=C([O-])C[N@@H+]1CC[C@H](O)[C@H](CCF)C1 ZINC000409436283 343837900 /nfs/dbraw/zinc/83/79/00/343837900.db2.gz YZAIMSGQMWHUJQ-SFYZADRCSA-N 0 1 205.229 0.113 40 0 BCABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@H](O)[C@@H](CCF)C1 ZINC000409436352 343838782 /nfs/dbraw/zinc/83/87/82/343838782.db2.gz ZMBNMNNOZCMUEQ-VGMNWLOBSA-N 0 1 219.256 0.502 40 0 BCABMN CC1(C)C[N@@H+](CCC(=O)[O-])C[C@@H]1CO ZINC000409435877 343839851 /nfs/dbraw/zinc/83/98/51/343839851.db2.gz XBJGHWJHNXFKFV-MRVPVSSYSA-N 0 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