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CC#CC[N@H+]1C[C@@H](NC(=O)c2c(C)cnn2C)[C@@H](O)C1 ZINC001083703996 806406236 /nfs/dbraw/zinc/40/62/36/806406236.db2.gz PZRMAJRXABAXOO-NEPJUHHUSA-N 1 2 276.340 -0.473 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2c(C)cnn2C)[C@@H](O)C1 ZINC001083703996 806406239 /nfs/dbraw/zinc/40/62/39/806406239.db2.gz PZRMAJRXABAXOO-NEPJUHHUSA-N 1 2 276.340 -0.473 20 30 CBEDLO C=C1CCC(C(=O)N[C@@H]2C[N@H+]([C@H](C)C(N)=O)C[C@@H]2O)CC1 ZINC001083751464 806422841 /nfs/dbraw/zinc/42/28/41/806422841.db2.gz XSFSHSCGJIDBMM-RTXFEEFZSA-N 1 2 295.383 -0.232 20 30 CBEDLO C=C1CCC(C(=O)N[C@@H]2C[N@@H+]([C@H](C)C(N)=O)C[C@@H]2O)CC1 ZINC001083751464 806422847 /nfs/dbraw/zinc/42/28/47/806422847.db2.gz XSFSHSCGJIDBMM-RTXFEEFZSA-N 1 2 295.383 -0.232 20 30 CBEDLO C=CC[N@H+]1C[C@@H](NC(=O)c2cc(C(N)=O)co2)[C@@H](O)C1 ZINC001083767762 806424366 /nfs/dbraw/zinc/42/43/66/806424366.db2.gz UJSFTPKWJCERTJ-ZJUUUORDSA-N 1 2 279.296 -0.661 20 30 CBEDLO C=CC[N@@H+]1C[C@@H](NC(=O)c2cc(C(N)=O)co2)[C@@H](O)C1 ZINC001083767762 806424369 /nfs/dbraw/zinc/42/43/69/806424369.db2.gz UJSFTPKWJCERTJ-ZJUUUORDSA-N 1 2 279.296 -0.661 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)c2[nH]c(C)nc2C)[C@@H](O)C1 ZINC001083786070 806434810 /nfs/dbraw/zinc/43/48/10/806434810.db2.gz IPCHCGWODKLYQG-NEPJUHHUSA-N 1 2 276.340 -0.175 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2[nH]c(C)nc2C)[C@@H](O)C1 ZINC001083786070 806434814 /nfs/dbraw/zinc/43/48/14/806434814.db2.gz IPCHCGWODKLYQG-NEPJUHHUSA-N 1 2 276.340 -0.175 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)c2nc(C)c[nH]2)[C@@H](O)C1 ZINC001083848019 806444998 /nfs/dbraw/zinc/44/49/98/806444998.db2.gz HONPURGMBURUFL-MNOVXSKESA-N 1 2 262.313 -0.484 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2nc(C)c[nH]2)[C@@H](O)C1 ZINC001083848019 806445003 /nfs/dbraw/zinc/44/50/03/806445003.db2.gz HONPURGMBURUFL-MNOVXSKESA-N 1 2 262.313 -0.484 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccc3cccnn32)[C@@H](O)C1 ZINC001083841009 806445084 /nfs/dbraw/zinc/44/50/84/806445084.db2.gz AUVZJJCPXTUPFG-OCCSQVGLSA-N 1 2 284.319 -0.258 20 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CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@H]2Cc3cccnc3C2)[C@@H](O)C1 ZINC001083998202 806473343 /nfs/dbraw/zinc/47/33/43/806473343.db2.gz VZDBSNYEDLVYNI-CFVMTHIKSA-N 1 2 285.347 -0.409 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@H]2Cc3cccnc3C2)[C@@H](O)C1 ZINC001083998202 806473347 /nfs/dbraw/zinc/47/33/47/806473347.db2.gz VZDBSNYEDLVYNI-CFVMTHIKSA-N 1 2 285.347 -0.409 20 30 CBEDLO C=C(C)C[N@H+]1C[C@@H](NC(=O)CN2CCCC2)[C@@H](O)C1 ZINC001084057258 806482343 /nfs/dbraw/zinc/48/23/43/806482343.db2.gz CFLFUOQKVFJJFY-OLZOCXBDSA-N 1 2 267.373 -0.180 20 30 CBEDLO C=C(C)C[N@@H+]1C[C@@H](NC(=O)CN2CCCC2)[C@@H](O)C1 ZINC001084057258 806482345 /nfs/dbraw/zinc/48/23/45/806482345.db2.gz CFLFUOQKVFJJFY-OLZOCXBDSA-N 1 2 267.373 -0.180 20 30 CBEDLO C=C(C)CN1C[C@@H](NC(=O)C[NH+]2CCCC2)[C@@H](O)C1 ZINC001084057258 806482347 /nfs/dbraw/zinc/48/23/47/806482347.db2.gz CFLFUOQKVFJJFY-OLZOCXBDSA-N 1 2 267.373 -0.180 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2cc(CC)n(C)n2)[C@@H](O)C1 ZINC001084122112 806491933 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CBEDLO C#CC[N@@H+](C)[C@H]1CCCN(C(=O)[C@@H](C)S(C)(=O)=O)C1 ZINC001027466988 799049848 /nfs/dbraw/zinc/04/98/48/799049848.db2.gz VZCJZUFGIAQIPZ-NEPJUHHUSA-N 1 2 286.397 -0.025 20 30 CBEDLO C#CC[N@H+](C)[C@H]1CCCN(C(=O)[C@@H](C)S(C)(=O)=O)C1 ZINC001027466988 799049851 /nfs/dbraw/zinc/04/98/51/799049851.db2.gz VZCJZUFGIAQIPZ-NEPJUHHUSA-N 1 2 286.397 -0.025 20 30 CBEDLO C=CCn1cc(C(=O)NC[C@@H]2CCC[N@H+]2CC(N)=O)nn1 ZINC001028187330 799113725 /nfs/dbraw/zinc/11/37/25/799113725.db2.gz IRJUWLRRTVQRFU-JTQLQIEISA-N 1 2 292.343 -0.856 20 30 CBEDLO C=CCn1cc(C(=O)NC[C@@H]2CCC[N@@H+]2CC(N)=O)nn1 ZINC001028187330 799113728 /nfs/dbraw/zinc/11/37/28/799113728.db2.gz IRJUWLRRTVQRFU-JTQLQIEISA-N 1 2 292.343 -0.856 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CC(=O)N(CCOC)C2)C1 ZINC001030392553 799308157 /nfs/dbraw/zinc/30/81/57/799308157.db2.gz GPTVOQOCTPNURA-GFCCVEGCSA-N 1 2 295.383 -0.142 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)C[C@H]2CCC(=O)NC2)C1 ZINC001030429561 799313389 /nfs/dbraw/zinc/31/33/89/799313389.db2.gz PQFDKJNZLMOCLB-LLVKDONJSA-N 1 2 263.341 -0.274 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cnc3n[nH]nc3c2)C1 ZINC001030451223 799318496 /nfs/dbraw/zinc/31/84/96/799318496.db2.gz XLTMDILOWRPGON-UHFFFAOYSA-N 1 2 270.296 -0.210 20 30 CBEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2CCN(C)C2=O)C1 ZINC001030492413 799327332 /nfs/dbraw/zinc/32/73/32/799327332.db2.gz SZVQMPBJHMUIKP-SNVBAGLBSA-N 1 2 251.330 -0.159 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@]2(C)CCNC(=O)C2)C1 ZINC001030519788 799331679 /nfs/dbraw/zinc/33/16/79/799331679.db2.gz PMFJIUFHKHBTAP-AWEZNQCLSA-N 1 2 263.341 -0.274 20 30 CBEDLO N#CCN1CC(NC(=O)[C@@H]2CCc3c[nH+]cn3C2)C1 ZINC001030552960 799336737 /nfs/dbraw/zinc/33/67/37/799336737.db2.gz QAGMBONKVCBXFT-SNVBAGLBSA-N 1 2 259.313 -0.231 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CC[C@H]2C(N)=O)C1 ZINC001030789171 799379175 /nfs/dbraw/zinc/37/91/75/799379175.db2.gz DQSOUSVPRHHTDN-GHMZBOCLSA-N 1 2 251.330 -0.126 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CC[C@H]2C(N)=O)C1 ZINC001030789174 799379242 /nfs/dbraw/zinc/37/92/42/799379242.db2.gz DQSOUSVPRHHTDN-MNOVXSKESA-N 1 2 251.330 -0.126 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CCN(C)C2=O)C1 ZINC001030812234 799388392 /nfs/dbraw/zinc/38/83/92/799388392.db2.gz KDWZVNBVPXLZRX-LLVKDONJSA-N 1 2 251.330 -0.159 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(C(N)=O)[nH]2)C1 ZINC001030970286 799423177 /nfs/dbraw/zinc/42/31/77/799423177.db2.gz KSXORPVMMGMKLR-UHFFFAOYSA-N 1 2 260.297 -0.449 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cc(C)c(C(N)=O)cn2)C1 ZINC001030981234 799423965 /nfs/dbraw/zinc/42/39/65/799423965.db2.gz KMTXJRJMNKOQSQ-UHFFFAOYSA-N 1 2 286.335 -0.074 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cncc(OC)n2)C1 ZINC001031054158 799433369 /nfs/dbraw/zinc/43/33/69/799433369.db2.gz GRLDGQCOZSABHA-UHFFFAOYSA-N 1 2 260.297 -0.078 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)C2CC(=O)NC(=O)C2)C1 ZINC001031098156 799438793 /nfs/dbraw/zinc/43/87/93/799438793.db2.gz PLWIBCUYLYYNRM-UHFFFAOYSA-N 1 2 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828166394 /nfs/dbraw/zinc/16/63/94/828166394.db2.gz SROOAEOAOILAKC-RYUDHWBXSA-N 1 2 254.330 -0.138 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)CN1CCCNC1=O ZINC001276884676 828163560 /nfs/dbraw/zinc/16/35/60/828163560.db2.gz VQSLLWJOCLPXLD-LLVKDONJSA-N 1 2 264.329 -0.775 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)CN1CCCNC1=O ZINC001276884676 828163562 /nfs/dbraw/zinc/16/35/62/828163562.db2.gz VQSLLWJOCLPXLD-LLVKDONJSA-N 1 2 264.329 -0.775 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@]1(CC)CCNC1=O ZINC001276866363 828164277 /nfs/dbraw/zinc/16/42/77/828164277.db2.gz CCDPAFOFPYWMPV-FZMZJTMJSA-N 1 2 263.341 -0.274 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@]1(CC)CCNC1=O ZINC001276866363 828164282 /nfs/dbraw/zinc/16/42/82/828164282.db2.gz CCDPAFOFPYWMPV-FZMZJTMJSA-N 1 2 263.341 -0.274 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)COCc1nc(CC)no1 ZINC001276956518 828168519 /nfs/dbraw/zinc/16/85/19/828168519.db2.gz NIFDUFCATHRKJW-LLVKDONJSA-N 1 2 292.339 -0.028 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)COCc1nc(CC)no1 ZINC001276956518 828168522 /nfs/dbraw/zinc/16/85/22/828168522.db2.gz NIFDUFCATHRKJW-LLVKDONJSA-N 1 2 292.339 -0.028 20 30 CBEDLO C[C@@H]([NH2+]C1(CNC(=O)C#CC2CC2)CC1)c1nnnn1C ZINC001277055131 828173761 /nfs/dbraw/zinc/17/37/61/828173761.db2.gz NNHPWWRNMRMGOO-SNVBAGLBSA-N 1 2 288.355 -0.077 20 30 CBEDLO C=CCOCC[NH+]1CC(N(C)C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 ZINC001277593823 828197034 /nfs/dbraw/zinc/19/70/34/828197034.db2.gz NQZLDXWOKVCBRJ-VXGBXAGGSA-N 1 2 283.328 -0.003 20 30 CBEDLO Cn1cc(C[N@@H+]2C[C@H]3C[C@@H](C2)N(CC(N)=O)C3)cc1C#N ZINC001277981201 828227174 /nfs/dbraw/zinc/22/71/74/828227174.db2.gz IAKIDOBCTBRMOB-OCCSQVGLSA-N 1 2 287.367 -0.112 20 30 CBEDLO Cn1cc(C[N@H+]2C[C@H]3C[C@@H](C2)N(CC(N)=O)C3)cc1C#N ZINC001277981201 828227176 /nfs/dbraw/zinc/22/71/76/828227176.db2.gz IAKIDOBCTBRMOB-OCCSQVGLSA-N 1 2 287.367 -0.112 20 30 CBEDLO C=CCCC(=O)NC[C@H](CO)[NH2+][C@H](C)c1nnnn1C ZINC001278054611 828239858 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C#CCC[NH+]1CC(O)(CNC(=O)Cc2cscn2)C1 ZINC001278913389 828309070 /nfs/dbraw/zinc/30/90/70/828309070.db2.gz CIIFHMDXWAFHEU-UHFFFAOYSA-N 1 2 279.365 -0.128 20 30 CBEDLO C=CCCn1cc(C(=O)NCC2(O)C[NH+](CC)C2)nn1 ZINC001278914313 828309693 /nfs/dbraw/zinc/30/96/93/828309693.db2.gz UTAUPGCZJUDUOC-UHFFFAOYSA-N 1 2 279.344 -0.349 20 30 CBEDLO C=C(C)C[NH+]1CC(O)(CNC(=O)[C@@H]2CCCC(=O)N2C)C1 ZINC001278926983 828312054 /nfs/dbraw/zinc/31/20/54/828312054.db2.gz HDVVPKQTBAQXDD-LBPRGKRZSA-N 1 2 295.383 -0.264 20 30 CBEDLO CC#CC[NH2+]C1CC(N(C)C(=O)Cc2ncn[nH]2)C1 ZINC001279307367 828318767 /nfs/dbraw/zinc/31/87/67/828318767.db2.gz GAEUXPRQNWFVRH-UHFFFAOYSA-N 1 2 261.329 -0.051 20 30 CBEDLO N#CCNC(=O)CNC(=O)N1CCn2c[nH+]cc2C1 ZINC001347423363 890462753 /nfs/dbraw/zinc/46/27/53/890462753.db2.gz AREOSOXYVCTFKJ-UHFFFAOYSA-N 1 2 262.273 -0.952 20 30 CBEDLO C#CC1(O)CN(C(=O)N[C@H](C)[C@H]2CN(C)CC[N@@H+]2C)C1 ZINC001349455198 890817947 /nfs/dbraw/zinc/81/79/47/890817947.db2.gz HRUSBALLBOFTQK-VXGBXAGGSA-N 1 2 280.372 -0.990 20 30 CBEDLO C#CC1(O)CN(C(=O)N[C@H](C)[C@H]2CN(C)CC[N@H+]2C)C1 ZINC001349455198 890817957 /nfs/dbraw/zinc/81/79/57/890817957.db2.gz HRUSBALLBOFTQK-VXGBXAGGSA-N 1 2 280.372 -0.990 20 30 CBEDLO CC(C)C(=O)N[C@@H]1C[N@H+](CC(=O)NCC#N)C[C@H]1C ZINC001206001559 884754354 /nfs/dbraw/zinc/75/43/54/884754354.db2.gz BOJJIOOTHMCGQB-GHMZBOCLSA-N 1 2 266.345 -0.281 20 30 CBEDLO CC(C)C(=O)N[C@@H]1C[N@@H+](CC(=O)NCC#N)C[C@H]1C ZINC001206001559 884754362 /nfs/dbraw/zinc/75/43/62/884754362.db2.gz BOJJIOOTHMCGQB-GHMZBOCLSA-N 1 2 266.345 -0.281 20 30 CBEDLO C[NH+]1CCN(C(=O)C(=O)N2CCC[C@@](C)(C#N)C2)CC1 ZINC001331141871 886691056 /nfs/dbraw/zinc/69/10/56/886691056.db2.gz WVVQSNRJRQXXHF-AWEZNQCLSA-N 1 2 278.356 -0.087 20 30 CBEDLO C=C[C@H](O)C(=O)NC1CC[NH+](CCS(C)(=O)=O)CC1 ZINC001333995736 887837939 /nfs/dbraw/zinc/83/79/39/887837939.db2.gz QVWRVQASRIAPCT-NSHDSACASA-N 1 2 290.385 -0.842 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@H](O)C[NH2+]Cc1nnc(C2CC2)o1 ZINC001445153799 912584816 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C=CCn1cc(C(=O)N2CC[NH2+]C[C@H]2C(=O)OCC)nn1 ZINC001326309750 884978944 /nfs/dbraw/zinc/97/89/44/884978944.db2.gz QCKPYCYZIPMNME-NSHDSACASA-N 1 2 293.327 -0.559 20 30 CBEDLO C[C@@H](NC[C@H](O)C[N@H+](C)CCC#N)c1ncn(C)n1 ZINC001326596218 885077342 /nfs/dbraw/zinc/07/73/42/885077342.db2.gz IRVVTMVZRZTYNA-MNOVXSKESA-N 1 2 266.349 -0.328 20 30 CBEDLO C[C@@H](NC[C@H](O)C[N@@H+](C)CCC#N)c1ncn(C)n1 ZINC001326596218 885077354 /nfs/dbraw/zinc/07/73/54/885077354.db2.gz IRVVTMVZRZTYNA-MNOVXSKESA-N 1 2 266.349 -0.328 20 30 CBEDLO C#CCC[N@H+]1CCOC[C@H]1CNC(=O)CC(=O)NCC ZINC001326628343 885097217 /nfs/dbraw/zinc/09/72/17/885097217.db2.gz PXUHDNJEMIHWGG-GFCCVEGCSA-N 1 2 281.356 -0.647 20 30 CBEDLO C#CCC[N@@H+]1CCOC[C@H]1CNC(=O)CC(=O)NCC ZINC001326628343 885097232 /nfs/dbraw/zinc/09/72/32/885097232.db2.gz PXUHDNJEMIHWGG-GFCCVEGCSA-N 1 2 281.356 -0.647 20 30 CBEDLO C#CCO[C@H](C)C(=O)NC1CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC001446602203 912916800 /nfs/dbraw/zinc/91/68/00/912916800.db2.gz 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C=CCNC(=O)[C@H](C)[N@H+](C)CCN(C(=O)C(N)=O)C(C)C ZINC001332723008 887417822 /nfs/dbraw/zinc/41/78/22/887417822.db2.gz LIBIVLACYWYESO-NSHDSACASA-N 1 2 298.387 -0.669 20 30 CBEDLO O=C(N[C@H]1CCCN(O)C1=O)[C@H]1CCn2cc[nH+]c2C1 ZINC001332909468 887472251 /nfs/dbraw/zinc/47/22/51/887472251.db2.gz SOHXWQNJKNSUTE-UWVGGRQHSA-N 1 2 278.312 -0.058 20 30 CBEDLO C#CCO[C@H](C)C(=O)N[C@H](CO)c1c[nH+]cn1C ZINC001333979900 887828028 /nfs/dbraw/zinc/82/80/28/887828028.db2.gz IZXFYSWCJPGPBR-NXEZZACHSA-N 1 2 251.286 -0.392 20 30 CBEDLO C=CC[C@H]1NC(=O)N(C[C@H]2CN(C)CC[N@@H+]2C)C1=O ZINC001334369226 887937083 /nfs/dbraw/zinc/93/70/83/887937083.db2.gz BBAYNWILAPRVRM-GHMZBOCLSA-N 1 2 266.345 -0.271 20 30 CBEDLO C=CC[C@H]1NC(=O)N(C[C@H]2CN(C)CC[N@H+]2C)C1=O ZINC001334369226 887937085 /nfs/dbraw/zinc/93/70/85/887937085.db2.gz BBAYNWILAPRVRM-GHMZBOCLSA-N 1 2 266.345 -0.271 20 30 CBEDLO COC1(OC)CC[N@H+](CC(=O)NCCC#N)C[C@H]1O ZINC001334430808 888229538 /nfs/dbraw/zinc/22/95/38/888229538.db2.gz 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/nfs/dbraw/zinc/96/69/67/903966967.db2.gz DJQGHALNYUMKEZ-UWVGGRQHSA-N 1 2 277.328 -0.020 20 30 CBEDLO CC(C)c1nnc(C[NH2+][C@@H](CO)CNC(=O)[C@H](C)C#N)[nH]1 ZINC001410578834 904130446 /nfs/dbraw/zinc/13/04/46/904130446.db2.gz CCKUUVXUJHDQFT-NXEZZACHSA-N 1 2 294.359 -0.346 20 30 CBEDLO Cn1cc([C@H]2CCC[N@H+](CC(=O)NCC#N)C2)nn1 ZINC001460948217 914839617 /nfs/dbraw/zinc/83/96/17/914839617.db2.gz SICFYAZVGUSMIT-JTQLQIEISA-N 1 2 262.317 -0.366 20 30 CBEDLO Cn1cc([C@H]2CCC[N@@H+](CC(=O)NCC#N)C2)nn1 ZINC001460948217 914839638 /nfs/dbraw/zinc/83/96/38/914839638.db2.gz SICFYAZVGUSMIT-JTQLQIEISA-N 1 2 262.317 -0.366 20 30 CBEDLO CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccc(C#N)[nH]1 ZINC001413500859 905105232 /nfs/dbraw/zinc/10/52/32/905105232.db2.gz AHOTWEWYRFXGBW-NSHDSACASA-N 1 2 286.295 -0.303 20 30 CBEDLO CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccc(C#N)[nH]1 ZINC001413500859 905105240 /nfs/dbraw/zinc/10/52/40/905105240.db2.gz AHOTWEWYRFXGBW-NSHDSACASA-N 1 2 286.295 -0.303 20 30 CBEDLO C[C@H](C#N)C(=O)NC1CN(C(=O)CCc2c[nH+]cn2C)C1 ZINC001416045352 905697407 /nfs/dbraw/zinc/69/74/07/905697407.db2.gz FZBPKGNNCPAUDC-SNVBAGLBSA-N 1 2 289.339 -0.161 20 30 CBEDLO C[C@@H](C#N)C(=O)NC1CN(C(=O)CCc2c[nH+]cn2C)C1 ZINC001416045351 905697664 /nfs/dbraw/zinc/69/76/64/905697664.db2.gz FZBPKGNNCPAUDC-JTQLQIEISA-N 1 2 289.339 -0.161 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@@H]1CCCC[N@@H+]1CC(=O)NC(N)=O ZINC001418151945 906180931 /nfs/dbraw/zinc/18/09/31/906180931.db2.gz NJTSUUAWBIBTQA-ZJUUUORDSA-N 1 2 295.343 -0.688 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@@H]1CCCC[N@H+]1CC(=O)NC(N)=O ZINC001418151945 906180938 /nfs/dbraw/zinc/18/09/38/906180938.db2.gz NJTSUUAWBIBTQA-ZJUUUORDSA-N 1 2 295.343 -0.688 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@@H](C)[NH2+]Cc1nc(N(C)C)no1 ZINC001418216786 906218907 /nfs/dbraw/zinc/21/89/07/906218907.db2.gz ULOMJYWGRJSCDN-RKDXNWHRSA-N 1 2 280.332 -0.110 20 30 CBEDLO COCc1noc(C[NH2+][C@@H](C)CNC(=O)[C@H](C)C#N)n1 ZINC001419723396 906783248 /nfs/dbraw/zinc/78/32/48/906783248.db2.gz UQLTYKDULPHGJY-BDAKNGLRSA-N 1 2 281.316 -0.030 20 30 CBEDLO C[N@H+](CCNC(=O)c1ccc(C#N)[nH]1)CC(=O)N1CCC1 ZINC001420194395 907005440 /nfs/dbraw/zinc/00/54/40/907005440.db2.gz PUEAZBQWUMBEKY-UHFFFAOYSA-N 1 2 289.339 -0.220 20 30 CBEDLO C[N@@H+](CCNC(=O)c1ccc(C#N)[nH]1)CC(=O)N1CCC1 ZINC001420194395 907005460 /nfs/dbraw/zinc/00/54/60/907005460.db2.gz PUEAZBQWUMBEKY-UHFFFAOYSA-N 1 2 289.339 -0.220 20 30 CBEDLO C[C@@H](C#N)C(=O)NC[C@H]1CC[N@H+](Cc2cnn(C)n2)C1 ZINC001420512579 907189947 /nfs/dbraw/zinc/18/99/47/907189947.db2.gz FUBTXZSEFPFHDO-WDEREUQCSA-N 1 2 276.344 -0.087 20 30 CBEDLO C[C@@H](C#N)C(=O)NC[C@H]1CC[N@@H+](Cc2cnn(C)n2)C1 ZINC001420512579 907189957 /nfs/dbraw/zinc/18/99/57/907189957.db2.gz FUBTXZSEFPFHDO-WDEREUQCSA-N 1 2 276.344 -0.087 20 30 CBEDLO COC[C@H](O)C[NH+]1CC(NC(=O)c2cc(C#N)c[nH]2)C1 ZINC001421026709 907400705 /nfs/dbraw/zinc/40/07/05/907400705.db2.gz UOOJMWHFHMAXDF-LLVKDONJSA-N 1 2 278.312 -0.692 20 30 CBEDLO CC(C)c1nnc(C[NH2+]C[C@@H](O)CNC(=O)[C@H](C)C#N)o1 ZINC001422265536 907766004 /nfs/dbraw/zinc/76/60/04/907766004.db2.gz MXUWFCDFQSDOSK-NXEZZACHSA-N 1 2 295.343 -0.081 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)COCCOC)CO2 ZINC001502452715 921357592 /nfs/dbraw/zinc/35/75/92/921357592.db2.gz DGSSYBHGMHZCTG-ZDUSSCGKSA-N 1 2 296.367 -0.368 20 30 CBEDLO C=CC[NH+]1CC2(C1)CC[C@H](CNC(=O)C(N)=O)O2 ZINC001502438138 921358625 /nfs/dbraw/zinc/35/86/25/921358625.db2.gz AWKOJGSRMKFVOK-SECBINFHSA-N 1 2 253.302 -0.993 20 30 CBEDLO C[C@H](O)C[NH+]1CC2(C1)C[C@@H](NC(=O)CSCC#N)CO2 ZINC001502448149 921359266 /nfs/dbraw/zinc/35/92/66/921359266.db2.gz OHUWKOYAVAISGP-WDEREUQCSA-N 1 2 299.396 -0.417 20 30 CBEDLO C#CC[N@H+]1Cc2ccc(CNC(=O)Cn3cnnn3)cc2C1 ZINC001502647299 921376231 /nfs/dbraw/zinc/37/62/31/921376231.db2.gz LUMPGMJZRBSERE-UHFFFAOYSA-N 1 2 296.334 -0.062 20 30 CBEDLO C#CC[N@@H+]1Cc2ccc(CNC(=O)Cn3cnnn3)cc2C1 ZINC001502647299 921376243 /nfs/dbraw/zinc/37/62/43/921376243.db2.gz LUMPGMJZRBSERE-UHFFFAOYSA-N 1 2 296.334 -0.062 20 30 CBEDLO Cc1nnc(C[N@H+]2CC[C@](O)(CNC(=O)[C@@H](C)C#N)C2)o1 ZINC001423741630 908315383 /nfs/dbraw/zinc/31/53/83/908315383.db2.gz HZHRYINBCVCJIF-ZANVPECISA-N 1 2 293.327 -0.409 20 30 CBEDLO Cc1nnc(C[N@@H+]2CC[C@](O)(CNC(=O)[C@@H](C)C#N)C2)o1 ZINC001423741630 908315395 /nfs/dbraw/zinc/31/53/95/908315395.db2.gz HZHRYINBCVCJIF-ZANVPECISA-N 1 2 293.327 -0.409 20 30 CBEDLO C#CCO[C@H](C)C(=O)N[C@@H](C)CNC(=O)Cn1cc[nH+]c1 ZINC001502876281 921400586 /nfs/dbraw/zinc/40/05/86/921400586.db2.gz CDNWHMYEYNQDFN-NWDGAFQWSA-N 1 2 292.339 -0.458 20 30 CBEDLO C[C@@H](C#N)C(=O)NC[C@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC001425501647 908659654 /nfs/dbraw/zinc/65/96/54/908659654.db2.gz SUQGIYHYBCZLMF-WDEREUQCSA-N 1 2 293.327 -0.974 20 30 CBEDLO CCc1nnc(C[NH2+][C@@H](CO)CNC(=O)[C@@H](C)C#N)s1 ZINC001425713641 908702803 /nfs/dbraw/zinc/70/28/03/908702803.db2.gz OKSUXYCWKAUANH-DTWKUNHWSA-N 1 2 297.384 -0.173 20 30 CBEDLO C[C@H](C#N)C(=O)N(C)C[C@H](O)CNC(=O)Cc1[nH]cc[nH+]1 ZINC001425854559 908765615 /nfs/dbraw/zinc/76/56/15/908765615.db2.gz UYKKRERNBCASPU-NXEZZACHSA-N 1 2 293.327 -0.953 20 30 CBEDLO C[C@@H](C#N)C(=O)N[C@H]1CCN(C(=O)Cc2c[nH+]cn2C)C1 ZINC001428131781 909083489 /nfs/dbraw/zinc/08/34/89/909083489.db2.gz NJHWDUFLTOVMTG-QWRGUYRKSA-N 1 2 289.339 -0.161 20 30 CBEDLO C[C@@H](C#N)C(=O)N1CC(CNC(=O)Cc2c[nH]c[nH+]2)C1 ZINC001432501110 909634194 /nfs/dbraw/zinc/63/41/94/909634194.db2.gz JSIDFDUWTNMUNU-VIFPVBQESA-N 1 2 275.312 -0.314 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@@H]1CCN1C(=O)Cc1c[nH+]c[nH]1 ZINC001433809176 909860940 /nfs/dbraw/zinc/86/09/40/909860940.db2.gz IVAPWMDRRIBOAV-KOLCDFICSA-N 1 2 275.312 -0.171 20 30 CBEDLO C#CCC[NH+]1CC(CCO)(NC(=O)C2CCOCC2)C1 ZINC001506075375 921538557 /nfs/dbraw/zinc/53/85/57/921538557.db2.gz SRUOHGLOBQMEFV-UHFFFAOYSA-N 1 2 280.368 -0.011 20 30 CBEDLO C#CCCCCC(=O)NC1(CCO)C[NH+](CCO)C1 ZINC001506090801 921544640 /nfs/dbraw/zinc/54/46/40/921544640.db2.gz YCQHLMKGFMALMN-UHFFFAOYSA-N 1 2 268.357 -0.275 20 30 CBEDLO C=C(C)C[NH+]1CC(CCO)(NC(=O)[C@@H]2CCC(=O)NC2)C1 ZINC001506105720 921545558 /nfs/dbraw/zinc/54/55/58/921545558.db2.gz ZMDCGUAOTNEGDN-GFCCVEGCSA-N 1 2 295.383 -0.358 20 30 CBEDLO C#CCC[NH+]1CC(CCO)(NC(=O)[C@@H](COC)OC)C1 ZINC001506118773 921549187 /nfs/dbraw/zinc/54/91/87/921549187.db2.gz XPZKTGZUESFUSV-GFCCVEGCSA-N 1 2 284.356 -0.776 20 30 CBEDLO N#Cc1c[n-]n2c1nc(C[NH+]1C[C@@H]3C[NH2+]C[C@H]3C1)cc2=O ZINC001434456378 910197933 /nfs/dbraw/zinc/19/79/33/910197933.db2.gz BPKUSHUQHCBRLM-QWRGUYRKSA-N 1 2 284.323 -0.042 20 30 CBEDLO N#Cc1c[n-]n2c1nc(C[NH+]1C[C@H]3C[NH2+]C[C@@H]3C1)cc2=O ZINC001434456376 910201082 /nfs/dbraw/zinc/20/10/82/910201082.db2.gz BPKUSHUQHCBRLM-GHMZBOCLSA-N 1 2 284.323 -0.042 20 30 CBEDLO COCCCC(=O)N[C@H](C)C1C[NH+](CC(=O)NCC#N)C1 ZINC001506588908 921590375 /nfs/dbraw/zinc/59/03/75/921590375.db2.gz IVYXDCQLKPRZHP-LLVKDONJSA-N 1 2 296.371 -0.511 20 30 CBEDLO C[C@H](NC(=O)C(F)F)C1C[NH+](CC(=O)NCC#N)C1 ZINC001506585767 921586659 /nfs/dbraw/zinc/58/66/59/921586659.db2.gz NZBGDYATULYAPG-ZETCQYMHSA-N 1 2 274.271 -0.672 20 30 CBEDLO C=CCNC(=O)C[NH+]1CC([C@H](C)NC(=O)[C@H]2CCOC2)C1 ZINC001506597025 921590649 /nfs/dbraw/zinc/59/06/49/921590649.db2.gz YJDWJKRBLPKKIT-RYUDHWBXSA-N 1 2 295.383 -0.238 20 30 CBEDLO C=CCNC(=O)C[NH+]1CC([C@@H](C)NC(=O)[C@@H](C)OC)C1 ZINC001506596215 921591642 /nfs/dbraw/zinc/59/16/42/921591642.db2.gz VCOQGPOHJZAEAK-GHMZBOCLSA-N 1 2 283.372 -0.240 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@H]1C[N@H+](CCn2cccn2)CCO1 ZINC001438565783 910923835 /nfs/dbraw/zinc/92/38/35/910923835.db2.gz ZSVMRCRVGSUESY-OLZOCXBDSA-N 1 2 291.355 -0.140 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@H]1C[N@@H+](CCn2cccn2)CCO1 ZINC001438565783 910923854 /nfs/dbraw/zinc/92/38/54/910923854.db2.gz ZSVMRCRVGSUESY-OLZOCXBDSA-N 1 2 291.355 -0.140 20 30 CBEDLO C[C@@H]([NH2+]C1(CNC(=O)[C@@H](C)C#N)CC1)c1nnnn1C ZINC001439594288 911253481 /nfs/dbraw/zinc/25/34/81/911253481.db2.gz BFIJPRHSKPUKHG-DTWKUNHWSA-N 1 2 277.332 -0.331 20 30 CBEDLO C[C@@H](C#N)C(=O)NC[C@H](C)[N@H+](C)Cc1nc(=O)n(C)[nH]1 ZINC001440905520 911545347 /nfs/dbraw/zinc/54/53/47/911545347.db2.gz BSHSFZLUEWARMG-IUCAKERBSA-N 1 2 280.332 -0.795 20 30 CBEDLO C[C@@H](C#N)C(=O)NC[C@H](C)[N@@H+](C)Cc1nc(=O)n(C)[nH]1 ZINC001440905520 911545363 /nfs/dbraw/zinc/54/53/63/911545363.db2.gz BSHSFZLUEWARMG-IUCAKERBSA-N 1 2 280.332 -0.795 20 30 CBEDLO COCC(=O)NC[C@H](CO)[NH2+]Cc1cc(F)ccc1C#N ZINC001507164129 921693395 /nfs/dbraw/zinc/69/33/95/921693395.db2.gz AIDJDRWPKNORJX-CYBMUJFWSA-N 1 2 295.314 -0.090 20 30 CBEDLO C=CCCC(=O)NC[C@H](CO)[NH2+]Cc1cnn(C)n1 ZINC001507180947 921719577 /nfs/dbraw/zinc/71/95/77/921719577.db2.gz YMRJYAYDRMTATL-LLVKDONJSA-N 1 2 267.333 -0.652 20 30 CBEDLO CC(C)C#CC(=O)NC[C@H](CO)[NH2+]Cc1cnn(C)n1 ZINC001507192547 921732920 /nfs/dbraw/zinc/73/29/20/921732920.db2.gz YOMGDECCYGJMEM-GFCCVEGCSA-N 1 2 279.344 -0.959 20 30 CBEDLO C=C[C@](C)(O)C(=O)NC1CC[NH+]([C@H]2CCOC2=O)CC1 ZINC001466302345 915106237 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/nfs/dbraw/zinc/79/74/88/805797488.db2.gz WVVFVJVBGDNGDY-CHWSQXEVSA-N 1 2 259.309 -0.202 20 30 CBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccnc(C)c2)C1 ZINC001077865501 805797495 /nfs/dbraw/zinc/79/74/95/805797495.db2.gz WVVFVJVBGDNGDY-CHWSQXEVSA-N 1 2 259.309 -0.202 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ccc(OC)o2)C1 ZINC001077889376 805802975 /nfs/dbraw/zinc/80/29/75/805802975.db2.gz HAGZYGVAXFVIAD-NXEZZACHSA-N 1 2 264.281 -0.304 20 30 CBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccc(OC)o2)C1 ZINC001077889376 805802983 /nfs/dbraw/zinc/80/29/83/805802983.db2.gz HAGZYGVAXFVIAD-NXEZZACHSA-N 1 2 264.281 -0.304 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@@]2(C)CCCOC2)C1 ZINC001077905242 805804407 /nfs/dbraw/zinc/80/44/07/805804407.db2.gz JNQVFOLYPOGCTQ-BZPMIXESSA-N 1 2 266.341 -0.402 20 30 CBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@@]2(C)CCCOC2)C1 ZINC001077905242 805804418 /nfs/dbraw/zinc/80/44/18/805804418.db2.gz JNQVFOLYPOGCTQ-BZPMIXESSA-N 1 2 266.341 -0.402 20 30 CBEDLO C=CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2oncc2C)C1 ZINC001077930776 805809195 /nfs/dbraw/zinc/80/91/95/805809195.db2.gz OALGOHWRECTQFK-NXEZZACHSA-N 1 2 251.286 -0.056 20 30 CBEDLO C=CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2oncc2C)C1 ZINC001077930776 805809205 /nfs/dbraw/zinc/80/92/05/805809205.db2.gz OALGOHWRECTQFK-NXEZZACHSA-N 1 2 251.286 -0.056 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ccc(OC)nn2)C1 ZINC001077947714 805812037 /nfs/dbraw/zinc/81/20/37/805812037.db2.gz SQFAQBYAPHFFBR-VXGBXAGGSA-N 1 2 290.323 -0.717 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccc(OC)nn2)C1 ZINC001077947714 805812047 /nfs/dbraw/zinc/81/20/47/805812047.db2.gz SQFAQBYAPHFFBR-VXGBXAGGSA-N 1 2 290.323 -0.717 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2oc(CC)nc2C)C1 ZINC001077949859 805811054 /nfs/dbraw/zinc/81/10/54/805811054.db2.gz QMCAXZCSXRTFKZ-GHMZBOCLSA-N 1 2 277.324 -0.046 20 30 CBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2oc(CC)nc2C)C1 ZINC001077949859 805811062 /nfs/dbraw/zinc/81/10/62/805811062.db2.gz QMCAXZCSXRTFKZ-GHMZBOCLSA-N 1 2 277.324 -0.046 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2oncc2C)C1 ZINC001077936999 805811248 /nfs/dbraw/zinc/81/12/48/805811248.db2.gz ASJJUZGNTZFNPQ-GHMZBOCLSA-N 1 2 263.297 -0.219 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2oncc2C)C1 ZINC001077936999 805811256 /nfs/dbraw/zinc/81/12/56/805811256.db2.gz ASJJUZGNTZFNPQ-GHMZBOCLSA-N 1 2 263.297 -0.219 20 30 CBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cc3c([nH]2)CCC3)C1 ZINC001077984559 805816193 /nfs/dbraw/zinc/81/61/93/805816193.db2.gz QIUQAUJIIVJKQP-ZIAGYGMSSA-N 1 2 273.336 -0.089 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cc3c([nH]2)CCC3)C1 ZINC001077984559 805816200 /nfs/dbraw/zinc/81/62/00/805816200.db2.gz QIUQAUJIIVJKQP-ZIAGYGMSSA-N 1 2 273.336 -0.089 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C(C)(C)c2c[nH]cn2)C1 ZINC001078009655 805824007 /nfs/dbraw/zinc/82/40/07/805824007.db2.gz LQOUMAWOTXZCAM-VXGBXAGGSA-N 1 2 290.367 -0.128 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C(C)(C)c2c[nH]cn2)C1 ZINC001078009655 805824017 /nfs/dbraw/zinc/82/40/17/805824017.db2.gz LQOUMAWOTXZCAM-VXGBXAGGSA-N 1 2 290.367 -0.128 20 30 CBEDLO C=C(Cl)CN1C[C@@H](O)[C@H](NC(=O)Cc2c[nH+]cn2C)C1 ZINC001078008832 805821612 /nfs/dbraw/zinc/82/16/12/805821612.db2.gz ZHNWLMYVKRPUHD-VXGBXAGGSA-N 1 2 298.774 -0.124 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cnn(C)c2OC)C1 ZINC001078083309 805831072 /nfs/dbraw/zinc/83/10/72/805831072.db2.gz REVLMQKTCWZXEX-VXGBXAGGSA-N 1 2 292.339 -0.773 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cnn(C)c2OC)C1 ZINC001078083309 805831082 /nfs/dbraw/zinc/83/10/82/805831082.db2.gz REVLMQKTCWZXEX-VXGBXAGGSA-N 1 2 292.339 -0.773 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2c(C)nn(C)c2F)C1 ZINC001078094858 805836299 /nfs/dbraw/zinc/83/62/99/805836299.db2.gz JWRWHVHEBPBNHS-NXEZZACHSA-N 1 2 280.303 -0.724 20 30 CBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2c(C)nn(C)c2F)C1 ZINC001078094858 805836310 /nfs/dbraw/zinc/83/63/10/805836310.db2.gz JWRWHVHEBPBNHS-NXEZZACHSA-N 1 2 280.303 -0.724 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ccnc(C)n2)C1 ZINC001078193513 805857372 /nfs/dbraw/zinc/85/73/72/805857372.db2.gz UNXSMMMDIPYXGU-VXGBXAGGSA-N 1 2 260.297 -0.807 20 30 CBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccnc(C)n2)C1 ZINC001078193513 805857380 /nfs/dbraw/zinc/85/73/80/805857380.db2.gz UNXSMMMDIPYXGU-VXGBXAGGSA-N 1 2 260.297 -0.807 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ncccc2OCC)C1 ZINC001078293946 805867009 /nfs/dbraw/zinc/86/70/09/805867009.db2.gz VQLYISHGQLLPIE-VXGBXAGGSA-N 1 2 289.335 -0.112 20 30 CBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ncccc2OCC)C1 ZINC001078293946 805867019 /nfs/dbraw/zinc/86/70/19/805867019.db2.gz VQLYISHGQLLPIE-VXGBXAGGSA-N 1 2 289.335 -0.112 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2nn(CC)nc2C)C1 ZINC001078284869 805867349 /nfs/dbraw/zinc/86/73/49/805867349.db2.gz NPGMENFWZKVBGL-VXGBXAGGSA-N 1 2 291.355 -0.595 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2nn(CC)nc2C)C1 ZINC001078284869 805867358 /nfs/dbraw/zinc/86/73/58/805867358.db2.gz NPGMENFWZKVBGL-VXGBXAGGSA-N 1 2 291.355 -0.595 20 30 CBEDLO C=CCN1CC[C@@H]([N@@H+]2C[C@@H](NC(=O)CC)[C@H](OC)C2)C1=O ZINC001081244563 806053342 /nfs/dbraw/zinc/05/33/42/806053342.db2.gz UWLZZYWMAPZZCX-JHJVBQTASA-N 1 2 295.383 -0.001 20 30 CBEDLO C=CCN1CC[C@@H]([N@H+]2C[C@@H](NC(=O)CC)[C@H](OC)C2)C1=O ZINC001081244563 806053353 /nfs/dbraw/zinc/05/33/53/806053353.db2.gz UWLZZYWMAPZZCX-JHJVBQTASA-N 1 2 295.383 -0.001 20 30 CBEDLO C#CCC[N@@H+]1C[C@@H](NC(=O)c2cnns2)[C@H](OC)C1 ZINC001081403905 806077130 /nfs/dbraw/zinc/07/71/30/806077130.db2.gz DIEOYRVVSADNDM-NXEZZACHSA-N 1 2 280.353 -0.010 20 30 CBEDLO C#CCC[N@H+]1C[C@@H](NC(=O)c2cnns2)[C@H](OC)C1 ZINC001081403905 806077139 /nfs/dbraw/zinc/07/71/39/806077139.db2.gz DIEOYRVVSADNDM-NXEZZACHSA-N 1 2 280.353 -0.010 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2nnn(C)c2C)[C@H](OC)C1 ZINC001081474738 806086947 /nfs/dbraw/zinc/08/69/47/806086947.db2.gz SLMBIMBPMNGFRL-GHMZBOCLSA-N 1 2 277.328 -0.814 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2nnn(C)c2C)[C@H](OC)C1 ZINC001081474738 806086955 /nfs/dbraw/zinc/08/69/55/806086955.db2.gz SLMBIMBPMNGFRL-GHMZBOCLSA-N 1 2 277.328 -0.814 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2cc(C)ncn2)[C@H](OC)C1 ZINC001081550119 806097495 /nfs/dbraw/zinc/09/74/95/806097495.db2.gz HXNQZDAEKOONQH-CHWSQXEVSA-N 1 2 274.324 -0.153 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2cc(C)ncn2)[C@H](OC)C1 ZINC001081550119 806097502 /nfs/dbraw/zinc/09/75/02/806097502.db2.gz HXNQZDAEKOONQH-CHWSQXEVSA-N 1 2 274.324 -0.153 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@H](C)n2cncn2)[C@H](OC)C1 ZINC001081560315 806099626 /nfs/dbraw/zinc/09/96/26/806099626.db2.gz WBMYGEWSFNZXEK-QJPTWQEYSA-N 1 2 277.328 -0.712 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@H](C)n2cncn2)[C@H](OC)C1 ZINC001081560315 806099636 /nfs/dbraw/zinc/09/96/36/806099636.db2.gz WBMYGEWSFNZXEK-QJPTWQEYSA-N 1 2 277.328 -0.712 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2cnnn2CC)[C@H](OC)C1 ZINC001081620982 806107817 /nfs/dbraw/zinc/10/78/17/806107817.db2.gz JANNTRUTPBGKHK-ZYHUDNBSSA-N 1 2 277.328 -0.640 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2cc(=O)n(C)o2)[C@H](OC)C1 ZINC001081595021 806103801 /nfs/dbraw/zinc/10/38/01/806103801.db2.gz ABAMQCMHAMOKCW-MWLCHTKSSA-N 1 2 279.296 -0.960 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2cc(=O)n(C)o2)[C@H](OC)C1 ZINC001081595021 806103807 /nfs/dbraw/zinc/10/38/07/806103807.db2.gz ABAMQCMHAMOKCW-MWLCHTKSSA-N 1 2 279.296 -0.960 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccnn2CC)[C@H](OC)C1 ZINC001081585884 806103970 /nfs/dbraw/zinc/10/39/70/806103970.db2.gz ZFBCBNNHRIFEDM-DGCLKSJQSA-N 1 2 276.340 -0.035 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccnn2CC)[C@H](OC)C1 ZINC001081585884 806103976 /nfs/dbraw/zinc/10/39/76/806103976.db2.gz ZFBCBNNHRIFEDM-DGCLKSJQSA-N 1 2 276.340 -0.035 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2nccn2CC)[C@H](OC)C1 ZINC001081602757 806106125 /nfs/dbraw/zinc/10/61/25/806106125.db2.gz JELKTFRKGLYBQD-VXGBXAGGSA-N 1 2 276.340 -0.035 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2nccn2CC)[C@H](OC)C1 ZINC001081602757 806106130 /nfs/dbraw/zinc/10/61/30/806106130.db2.gz JELKTFRKGLYBQD-VXGBXAGGSA-N 1 2 276.340 -0.035 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2cnnn2CC)[C@H](OC)C1 ZINC001081620982 806107811 /nfs/dbraw/zinc/10/78/11/806107811.db2.gz JANNTRUTPBGKHK-ZYHUDNBSSA-N 1 2 277.328 -0.640 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2n[nH]cc2C)[C@H](OC)C1 ZINC001081646338 806111413 /nfs/dbraw/zinc/11/14/13/806111413.db2.gz ARCINYJOCRVXQT-GHMZBOCLSA-N 1 2 262.313 -0.220 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2n[nH]cc2C)[C@H](OC)C1 ZINC001081646338 806111416 /nfs/dbraw/zinc/11/14/16/806111416.db2.gz ARCINYJOCRVXQT-GHMZBOCLSA-N 1 2 262.313 -0.220 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@@]2(C)CCNC(=O)C2)[C@H](OC)C1 ZINC001081849363 806127365 /nfs/dbraw/zinc/12/73/65/806127365.db2.gz RBTOWLXRNZLIEI-JMSVASOKSA-N 1 2 293.367 -0.649 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@@]2(C)CCNC(=O)C2)[C@H](OC)C1 ZINC001081849363 806127369 /nfs/dbraw/zinc/12/73/69/806127369.db2.gz RBTOWLXRNZLIEI-JMSVASOKSA-N 1 2 293.367 -0.649 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2cccc3ncnn32)[C@H](OC)C1 ZINC001081903461 806131796 /nfs/dbraw/zinc/13/17/96/806131796.db2.gz CZIXYBKFCYUJNN-DGCLKSJQSA-N 1 2 299.334 -0.209 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2cccc3ncnn32)[C@H](OC)C1 ZINC001081903461 806131798 /nfs/dbraw/zinc/13/17/98/806131798.db2.gz CZIXYBKFCYUJNN-DGCLKSJQSA-N 1 2 299.334 -0.209 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ncnc3[nH]ccc32)[C@H](OC)C1 ZINC001081898192 806132049 /nfs/dbraw/zinc/13/20/49/806132049.db2.gz ILQSQZMQKKSUSE-VXGBXAGGSA-N 1 2 299.334 -0.028 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2ncnc3[nH]ccc32)[C@H](OC)C1 ZINC001081898192 806132052 /nfs/dbraw/zinc/13/20/52/806132052.db2.gz ILQSQZMQKKSUSE-VXGBXAGGSA-N 1 2 299.334 -0.028 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@]2(C)CCC(=O)NC2)[C@H](OC)C1 ZINC001082051441 806141484 /nfs/dbraw/zinc/14/14/84/806141484.db2.gz JPMBOHIYDLGLIL-LALPHHSUSA-N 1 2 293.367 -0.649 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@]2(C)CCC(=O)NC2)[C@H](OC)C1 ZINC001082051441 806141487 /nfs/dbraw/zinc/14/14/87/806141487.db2.gz JPMBOHIYDLGLIL-LALPHHSUSA-N 1 2 293.367 -0.649 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)[C@]2(F)CCOC2)[C@H](OC)C1 ZINC001082064020 806142687 /nfs/dbraw/zinc/14/26/87/806142687.db2.gz OFLQBCRJQBZCLK-BZPMIXESSA-N 1 2 284.331 -0.046 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)[C@]2(F)CCOC2)[C@H](OC)C1 ZINC001082064020 806142694 /nfs/dbraw/zinc/14/26/94/806142694.db2.gz OFLQBCRJQBZCLK-BZPMIXESSA-N 1 2 284.331 -0.046 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)[C@@]2(F)CCOC2)[C@H](OC)C1 ZINC001082064021 806142910 /nfs/dbraw/zinc/14/29/10/806142910.db2.gz OFLQBCRJQBZCLK-YRGRVCCFSA-N 1 2 284.331 -0.046 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)[C@@]2(F)CCOC2)[C@H](OC)C1 ZINC001082064021 806142915 /nfs/dbraw/zinc/14/29/15/806142915.db2.gz OFLQBCRJQBZCLK-YRGRVCCFSA-N 1 2 284.331 -0.046 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2ncccn2)[C@H](OC)C1 ZINC001082257451 806156224 /nfs/dbraw/zinc/15/62/24/806156224.db2.gz YUMGMUNAYBNZRT-VXGBXAGGSA-N 1 2 274.324 -0.071 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)c2ncccn2)[C@H](OC)C1 ZINC001082257451 806156231 /nfs/dbraw/zinc/15/62/31/806156231.db2.gz YUMGMUNAYBNZRT-VXGBXAGGSA-N 1 2 274.324 -0.071 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccncn2)[C@H](OC)C1 ZINC001082248497 806156532 /nfs/dbraw/zinc/15/65/32/806156532.db2.gz OBTUIEXNIORBTQ-VXGBXAGGSA-N 1 2 260.297 -0.461 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccncn2)[C@H](OC)C1 ZINC001082248497 806156538 /nfs/dbraw/zinc/15/65/38/806156538.db2.gz OBTUIEXNIORBTQ-VXGBXAGGSA-N 1 2 260.297 -0.461 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@]2(C)CCOC2)[C@H](OC)C1 ZINC001082274188 806160814 /nfs/dbraw/zinc/16/08/14/806160814.db2.gz GYBYYMKWAOERGG-YRGRVCCFSA-N 1 2 266.341 -0.138 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@]2(C)CCOC2)[C@H](OC)C1 ZINC001082274188 806160822 /nfs/dbraw/zinc/16/08/22/806160822.db2.gz GYBYYMKWAOERGG-YRGRVCCFSA-N 1 2 266.341 -0.138 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccc(OC)nn2)[C@H](OC)C1 ZINC001082301545 806161139 /nfs/dbraw/zinc/16/11/39/806161139.db2.gz FVCWDFGXBPXCMU-VXGBXAGGSA-N 1 2 290.323 -0.453 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccc(OC)nn2)[C@H](OC)C1 ZINC001082301545 806161144 /nfs/dbraw/zinc/16/11/44/806161144.db2.gz FVCWDFGXBPXCMU-VXGBXAGGSA-N 1 2 290.323 -0.453 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)c2cn(CC)nn2)[C@H](OC)C1 ZINC001082283041 806162170 /nfs/dbraw/zinc/16/21/70/806162170.db2.gz LJCDHLUXZYIOQZ-DGCLKSJQSA-N 1 2 291.355 -0.250 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2cn(CC)nn2)[C@H](OC)C1 ZINC001082283041 806162174 /nfs/dbraw/zinc/16/21/74/806162174.db2.gz LJCDHLUXZYIOQZ-DGCLKSJQSA-N 1 2 291.355 -0.250 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)C(=O)N2CC[C@H](C)C2)[C@H](OC)C1 ZINC001082312549 806163323 /nfs/dbraw/zinc/16/33/23/806163323.db2.gz LODUNVGCDSWCRW-YNEHKIRRSA-N 1 2 293.367 -0.697 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)C(=O)N2CC[C@H](C)C2)[C@H](OC)C1 ZINC001082312549 806163332 /nfs/dbraw/zinc/16/33/32/806163332.db2.gz LODUNVGCDSWCRW-YNEHKIRRSA-N 1 2 293.367 -0.697 20 30 CBEDLO C#CC[N@H+]1C[C@H]2OCCN(C(=O)c3cc(C)nn3C)[C@H]2C1 ZINC001083015103 806211492 /nfs/dbraw/zinc/21/14/92/806211492.db2.gz DWYCOUXCAUEFNP-UONOGXRCSA-N 1 2 288.351 -0.113 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2OCCN(C(=O)c3cc(C)nn3C)[C@H]2C1 ZINC001083015103 806211495 /nfs/dbraw/zinc/21/14/95/806211495.db2.gz DWYCOUXCAUEFNP-UONOGXRCSA-N 1 2 288.351 -0.113 20 30 CBEDLO CC#CC[N@H+]1C[C@H]2OCCN(C(=O)[C@H](C)OC)[C@H]2C1 ZINC001083016723 806212087 /nfs/dbraw/zinc/21/20/87/806212087.db2.gz SPYYZVKJSSPPDX-RWMBFGLXSA-N 1 2 266.341 -0.044 20 30 CBEDLO CC#CC[N@@H+]1C[C@H]2OCCN(C(=O)[C@H](C)OC)[C@H]2C1 ZINC001083016723 806212089 /nfs/dbraw/zinc/21/20/89/806212089.db2.gz SPYYZVKJSSPPDX-RWMBFGLXSA-N 1 2 266.341 -0.044 20 30 CBEDLO C#CC[N@H+]1C[C@H]2OCCN(C(=O)c3ccnn3C)[C@H]2C1 ZINC001083020149 806213005 /nfs/dbraw/zinc/21/30/05/806213005.db2.gz NSUQVVSHAXNHIK-QWHCGFSZSA-N 1 2 274.324 -0.422 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2OCCN(C(=O)c3ccnn3C)[C@H]2C1 ZINC001083020149 806213007 /nfs/dbraw/zinc/21/30/07/806213007.db2.gz NSUQVVSHAXNHIK-QWHCGFSZSA-N 1 2 274.324 -0.422 20 30 CBEDLO C#CC[N@H+]1C[C@H]2OCCN(C(=O)C[C@@H]3CCOC3)[C@H]2C1 ZINC001083031224 806214139 /nfs/dbraw/zinc/21/41/39/806214139.db2.gz VUTDABXVWKRQMP-MELADBBJSA-N 1 2 278.352 -0.042 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2OCCN(C(=O)C[C@@H]3CCOC3)[C@H]2C1 ZINC001083031224 806214146 /nfs/dbraw/zinc/21/41/46/806214146.db2.gz VUTDABXVWKRQMP-MELADBBJSA-N 1 2 278.352 -0.042 20 30 CBEDLO C#CC[N@H+]1C[C@H]2OCCN(C(=O)c3cnn(C)c3N)[C@H]2C1 ZINC001083058634 806220820 /nfs/dbraw/zinc/22/08/20/806220820.db2.gz QHWRWFSQNRSSFK-NWDGAFQWSA-N 1 2 289.339 -0.839 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2OCCN(C(=O)c3cnn(C)c3N)[C@H]2C1 ZINC001083058634 806220824 /nfs/dbraw/zinc/22/08/24/806220824.db2.gz QHWRWFSQNRSSFK-NWDGAFQWSA-N 1 2 289.339 -0.839 20 30 CBEDLO C#CC[N@H+]1C[C@H]2OCCN(C(=O)Cc3nnc(C)o3)[C@H]2C1 ZINC001083071521 806226401 /nfs/dbraw/zinc/22/64/01/806226401.db2.gz SLSNPCLGUIHNAL-NWDGAFQWSA-N 1 2 290.323 -0.535 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2OCCN(C(=O)Cc3nnc(C)o3)[C@H]2C1 ZINC001083071521 806226409 /nfs/dbraw/zinc/22/64/09/806226409.db2.gz SLSNPCLGUIHNAL-NWDGAFQWSA-N 1 2 290.323 -0.535 20 30 CBEDLO C#CC[N@H+]1C[C@H]2OCCN(C(=O)C[C@H]3CCNC3=O)[C@H]2C1 ZINC001083104239 806226935 /nfs/dbraw/zinc/22/69/35/806226935.db2.gz XIBLBXFHIVZTHI-FRRDWIJNSA-N 1 2 291.351 -0.943 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2OCCN(C(=O)C[C@H]3CCNC3=O)[C@H]2C1 ZINC001083104239 806226947 /nfs/dbraw/zinc/22/69/47/806226947.db2.gz XIBLBXFHIVZTHI-FRRDWIJNSA-N 1 2 291.351 -0.943 20 30 CBEDLO C#CC[N@H+]1C[C@H]2OCCN(C(=O)c3ccnnc3C)[C@H]2C1 ZINC001083131605 806229988 /nfs/dbraw/zinc/22/99/88/806229988.db2.gz CNPYOZUCXURXPJ-UONOGXRCSA-N 1 2 286.335 -0.057 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2OCCN(C(=O)c3ccnnc3C)[C@H]2C1 ZINC001083131605 806229997 /nfs/dbraw/zinc/22/99/97/806229997.db2.gz CNPYOZUCXURXPJ-UONOGXRCSA-N 1 2 286.335 -0.057 20 30 CBEDLO C=CC[N@@H+]1C[C@H]2OCCN(C(=O)c3cn[nH]n3)[C@H]2C1 ZINC001083127967 806231558 /nfs/dbraw/zinc/23/15/58/806231558.db2.gz OEYDRAMONQDEIU-WDEREUQCSA-N 1 2 263.301 -0.484 20 30 CBEDLO C=CC[N@H+]1C[C@H]2OCCN(C(=O)c3cn[nH]n3)[C@H]2C1 ZINC001083127967 806231563 /nfs/dbraw/zinc/23/15/63/806231563.db2.gz OEYDRAMONQDEIU-WDEREUQCSA-N 1 2 263.301 -0.484 20 30 CBEDLO C#CC[N@H+]1C[C@H]2OCCN(C(=O)c3c[nH]c(=O)n3C)[C@H]2C1 ZINC001083163215 806234045 /nfs/dbraw/zinc/23/40/45/806234045.db2.gz VLCULKBMCFMDSQ-NWDGAFQWSA-N 1 2 290.323 -0.716 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2OCCN(C(=O)c3c[nH]c(=O)n3C)[C@H]2C1 ZINC001083163215 806234052 /nfs/dbraw/zinc/23/40/52/806234052.db2.gz VLCULKBMCFMDSQ-NWDGAFQWSA-N 1 2 290.323 -0.716 20 30 CBEDLO N#CCN1C[C@H]2OCCN(C(=O)Cc3c[nH+]c[nH]3)[C@H]2C1 ZINC001083207834 806238528 /nfs/dbraw/zinc/23/85/28/806238528.db2.gz QREDTBKZJYHSGO-NWDGAFQWSA-N 1 2 275.312 -0.613 20 30 CBEDLO C=CCN1CC[C@@H]([N@@H+]2C[C@@H](NC(=O)CC)[C@@H](O)C2)C1=O ZINC001083297420 806251641 /nfs/dbraw/zinc/25/16/41/806251641.db2.gz JSABVDPXKWQKLP-UTUOFQBUSA-N 1 2 281.356 -0.655 20 30 CBEDLO C=CCN1CC[C@@H]([N@H+]2C[C@@H](NC(=O)CC)[C@@H](O)C2)C1=O ZINC001083297420 806251647 /nfs/dbraw/zinc/25/16/47/806251647.db2.gz JSABVDPXKWQKLP-UTUOFQBUSA-N 1 2 281.356 -0.655 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)c2ccccn2)[C@@H](O)C1 ZINC001083307914 806260445 /nfs/dbraw/zinc/26/04/45/806260445.db2.gz CMYIKQNXQISSEC-OLZOCXBDSA-N 1 2 259.309 -0.120 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2ccccn2)[C@@H](O)C1 ZINC001083307914 806260451 /nfs/dbraw/zinc/26/04/51/806260451.db2.gz CMYIKQNXQISSEC-OLZOCXBDSA-N 1 2 259.309 -0.120 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)c2ncoc2C)[C@@H](O)C1 ZINC001083360541 806282625 /nfs/dbraw/zinc/28/26/25/806282625.db2.gz KLGJDULMPQSTJH-MNOVXSKESA-N 1 2 263.297 -0.219 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2ncoc2C)[C@@H](O)C1 ZINC001083360541 806282628 /nfs/dbraw/zinc/28/26/28/806282628.db2.gz KLGJDULMPQSTJH-MNOVXSKESA-N 1 2 263.297 -0.219 20 30 CBEDLO C=CC[N@H+]1C[C@@H](NC(=O)c2ocnc2C)[C@@H](O)C1 ZINC001083394901 806299068 /nfs/dbraw/zinc/29/90/68/806299068.db2.gz PVHKQFWNKAAZJH-ZJUUUORDSA-N 1 2 251.286 -0.056 20 30 CBEDLO C=CC[N@@H+]1C[C@@H](NC(=O)c2ocnc2C)[C@@H](O)C1 ZINC001083394901 806299070 /nfs/dbraw/zinc/29/90/70/806299070.db2.gz PVHKQFWNKAAZJH-ZJUUUORDSA-N 1 2 251.286 -0.056 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@H](C)n2cccc2)[C@@H](O)C1 ZINC001083409299 806306696 /nfs/dbraw/zinc/30/66/96/806306696.db2.gz QJUBOXRGXLCSPS-XQQFMLRXSA-N 1 2 261.325 -0.156 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@H](C)n2cccc2)[C@@H](O)C1 ZINC001083409299 806306705 /nfs/dbraw/zinc/30/67/05/806306705.db2.gz QJUBOXRGXLCSPS-XQQFMLRXSA-N 1 2 261.325 -0.156 20 30 CBEDLO C#CCC[N@@H+]1C[C@@H](NC(=O)c2ncccc2O)[C@@H](O)C1 ZINC001083423464 806314342 /nfs/dbraw/zinc/31/43/42/806314342.db2.gz WUWMDNJBVBREBF-PWSUYJOCSA-N 1 2 275.308 -0.415 20 30 CBEDLO C#CCC[N@H+]1C[C@@H](NC(=O)c2ncccc2O)[C@@H](O)C1 ZINC001083423464 806314351 /nfs/dbraw/zinc/31/43/51/806314351.db2.gz WUWMDNJBVBREBF-PWSUYJOCSA-N 1 2 275.308 -0.415 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)c2cncnc2)[C@@H](O)C1 ZINC001083421252 806314628 /nfs/dbraw/zinc/31/46/28/806314628.db2.gz QMQUWHJJPWVMDJ-NEPJUHHUSA-N 1 2 260.297 -0.725 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2cncnc2)[C@@H](O)C1 ZINC001083421252 806314635 /nfs/dbraw/zinc/31/46/35/806314635.db2.gz QMQUWHJJPWVMDJ-NEPJUHHUSA-N 1 2 260.297 -0.725 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2cc[nH]c2CC)[C@@H](O)C1 ZINC001083441642 806324501 /nfs/dbraw/zinc/32/45/01/806324501.db2.gz YIPBNRYLLNXBLS-OLZOCXBDSA-N 1 2 261.325 -0.015 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2cc[nH]c2CC)[C@@H](O)C1 ZINC001083441642 806324510 /nfs/dbraw/zinc/32/45/10/806324510.db2.gz YIPBNRYLLNXBLS-OLZOCXBDSA-N 1 2 261.325 -0.015 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@H]2CCCc3c[nH]nc32)[C@@H](O)C1 ZINC001083461637 806332462 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C#CC[N@@H+]1CC[C@H](NC(=O)Cc2n[nH]c(C)n2)[C@H]1C ZINC001088558006 810342842 /nfs/dbraw/zinc/34/28/42/810342842.db2.gz PSEDWTLVLUJRAT-KOLCDFICSA-N 1 2 261.329 -0.132 20 30 CBEDLO C=CCn1cc(C(=O)N[C@H]2CC[N@H+](CC(N)=O)[C@@H]2C)nn1 ZINC001088907514 810365605 /nfs/dbraw/zinc/36/56/05/810365605.db2.gz XGZKGPNJBMSODN-ZJUUUORDSA-N 1 2 292.343 -0.858 20 30 CBEDLO C=CCn1cc(C(=O)N[C@H]2CC[N@@H+](CC(N)=O)[C@@H]2C)nn1 ZINC001088907514 810365608 /nfs/dbraw/zinc/36/56/08/810365608.db2.gz XGZKGPNJBMSODN-ZJUUUORDSA-N 1 2 292.343 -0.858 20 30 CBEDLO C=C(Cl)C[N@H+]1CC[C@H](NC(=O)c2cn(C)nn2)[C@H](O)C1 ZINC001090226039 810452224 /nfs/dbraw/zinc/45/22/24/810452224.db2.gz RTHZFCJWNIAMSU-GXSJLCMTSA-N 1 2 299.762 -0.267 20 30 CBEDLO C=C(Cl)C[N@@H+]1CC[C@H](NC(=O)c2cn(C)nn2)[C@H](O)C1 ZINC001090226039 810452226 /nfs/dbraw/zinc/45/22/26/810452226.db2.gz RTHZFCJWNIAMSU-GXSJLCMTSA-N 1 2 299.762 -0.267 20 30 CBEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2cn(C)ccc2=O)[C@@H](O)C1 ZINC001090419635 810495195 /nfs/dbraw/zinc/49/51/95/810495195.db2.gz BJKVJTNLJMRYTB-OCCSQVGLSA-N 1 2 289.335 -0.817 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2cn(C)ccc2=O)[C@@H](O)C1 ZINC001090419635 810495200 /nfs/dbraw/zinc/49/52/00/810495200.db2.gz BJKVJTNLJMRYTB-OCCSQVGLSA-N 1 2 289.335 -0.817 20 30 CBEDLO C=C1CCC(C(=O)N[C@H]2CC[N@@H+](CC(N)=O)C[C@H]2O)CC1 ZINC001090546139 810520759 /nfs/dbraw/zinc/52/07/59/810520759.db2.gz MDUZRABLCIPUSZ-QWHCGFSZSA-N 1 2 295.383 -0.231 20 30 CBEDLO C=C1CCC(C(=O)N[C@H]2CC[N@H+](CC(N)=O)C[C@H]2O)CC1 ZINC001090546139 810520764 /nfs/dbraw/zinc/52/07/64/810520764.db2.gz MDUZRABLCIPUSZ-QWHCGFSZSA-N 1 2 295.383 -0.231 20 30 CBEDLO C=CC[N@@H+]1CC[C@H](NC(=O)c2[nH]ncc2F)[C@H](O)C1 ZINC001090552366 810523033 /nfs/dbraw/zinc/52/30/33/810523033.db2.gz CRBXIVVLUFEYJZ-VHSXEESVSA-N 1 2 268.292 -0.100 20 30 CBEDLO C=CC[N@H+]1CC[C@H](NC(=O)c2[nH]ncc2F)[C@H](O)C1 ZINC001090552366 810523038 /nfs/dbraw/zinc/52/30/38/810523038.db2.gz CRBXIVVLUFEYJZ-VHSXEESVSA-N 1 2 268.292 -0.100 20 30 CBEDLO C=CCn1cc(C(=O)N[C@H]2CC[N@@H+](CCF)C[C@@H]2O)nn1 ZINC001090639187 810534440 /nfs/dbraw/zinc/53/44/40/810534440.db2.gz WWIQAAJRXPVWGW-JQWIXIFHSA-N 1 2 297.334 -0.401 20 30 CBEDLO C=CCn1cc(C(=O)N[C@H]2CC[N@H+](CCF)C[C@@H]2O)nn1 ZINC001090639187 810534443 /nfs/dbraw/zinc/53/44/43/810534443.db2.gz WWIQAAJRXPVWGW-JQWIXIFHSA-N 1 2 297.334 -0.401 20 30 CBEDLO C=C(C)C[N@@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)[C@@H](O)C1 ZINC001090650706 810538372 /nfs/dbraw/zinc/53/83/72/810538372.db2.gz BRTZOGBJDXUAAR-ZJUUUORDSA-N 1 2 265.317 -0.454 20 30 CBEDLO C=C(C)C[N@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)[C@@H](O)C1 ZINC001090650706 810538376 /nfs/dbraw/zinc/53/83/76/810538376.db2.gz BRTZOGBJDXUAAR-ZJUUUORDSA-N 1 2 265.317 -0.454 20 30 CBEDLO C=CC[N@@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)[C@@H](O)C1 ZINC001090651574 810538435 /nfs/dbraw/zinc/53/84/35/810538435.db2.gz JEWICHYVNNINHY-BDAKNGLRSA-N 1 2 251.290 -0.844 20 30 CBEDLO C=CC[N@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)[C@@H](O)C1 ZINC001090651574 810538444 /nfs/dbraw/zinc/53/84/44/810538444.db2.gz JEWICHYVNNINHY-BDAKNGLRSA-N 1 2 251.290 -0.844 20 30 CBEDLO Cc1[nH+]c[nH]c1CC(=O)N[C@@H]1CCN(CC#N)C[C@H]1O ZINC001090763694 810561855 /nfs/dbraw/zinc/56/18/55/810561855.db2.gz KJCJIOLYTUSUFG-ZYHUDNBSSA-N 1 2 277.328 -0.664 20 30 CBEDLO CC#CC[N@@H+]1CC[C@H](NC(=O)Cn2ccnc2C)[C@@H](O)C1 ZINC001090808711 810569828 /nfs/dbraw/zinc/56/98/28/810569828.db2.gz OCKUDGCEXUMKAG-KBPBESRZSA-N 1 2 290.367 -0.234 20 30 CBEDLO CC#CC[N@H+]1CC[C@H](NC(=O)Cn2ccnc2C)[C@@H](O)C1 ZINC001090808711 810569829 /nfs/dbraw/zinc/56/98/29/810569829.db2.gz OCKUDGCEXUMKAG-KBPBESRZSA-N 1 2 290.367 -0.234 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2CN(C(=O)[C@@H](C)S(C)(=O)=O)C[C@]2(C)C1 ZINC001091791703 810614730 /nfs/dbraw/zinc/61/47/30/810614730.db2.gz SSYMNVPMEOGXHV-BZPMIXESSA-N 1 2 298.408 -0.167 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2CN(C(=O)[C@@H](C)S(C)(=O)=O)C[C@]2(C)C1 ZINC001091791703 810614735 /nfs/dbraw/zinc/61/47/35/810614735.db2.gz SSYMNVPMEOGXHV-BZPMIXESSA-N 1 2 298.408 -0.167 20 30 CBEDLO Cn1c[nH+]cc1CCC(=O)NCCNc1ccnc(C#N)n1 ZINC001093784846 810683747 /nfs/dbraw/zinc/68/37/47/810683747.db2.gz BKZMKTNGUHCLEM-UHFFFAOYSA-N 1 2 299.338 -0.335 20 30 CBEDLO C[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCNc1ccnc(C#N)n1 ZINC001094188751 810703109 /nfs/dbraw/zinc/70/31/09/810703109.db2.gz MFVIZBKIZGRVPG-JTQLQIEISA-N 1 2 299.338 -0.100 20 30 CBEDLO C[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCNc1ccnc(C#N)n1 ZINC001094188751 810703115 /nfs/dbraw/zinc/70/31/15/810703115.db2.gz MFVIZBKIZGRVPG-JTQLQIEISA-N 1 2 299.338 -0.100 20 30 CBEDLO N#Cc1nccc(NCCCNC(=O)CCn2cc[nH+]c2)n1 ZINC001094689996 810723573 /nfs/dbraw/zinc/72/35/73/810723573.db2.gz UEHPMJBXKVUHEX-UHFFFAOYSA-N 1 2 299.338 -0.025 20 30 CBEDLO C=CC[NH+]1CC(N2C[C@H](NC(=O)c3cn[nH]c3)CC2=O)C1 ZINC001094710987 810726932 /nfs/dbraw/zinc/72/69/32/810726932.db2.gz ZKLJTWNCQGVXAX-LLVKDONJSA-N 1 2 289.339 -0.389 20 30 CBEDLO CC(=O)NCC[NH+]1CCN(c2cncc(C#N)n2)CC1 ZINC001096261052 810771369 /nfs/dbraw/zinc/77/13/69/810771369.db2.gz XBTILGHTKPMGAT-UHFFFAOYSA-N 1 2 274.328 -0.394 20 30 CBEDLO CCC(=O)NCC[NH+]1CCN(c2cncc(C#N)n2)CC1 ZINC001096259929 810771715 /nfs/dbraw/zinc/77/17/15/810771715.db2.gz QYVVHLSCMQHIPA-UHFFFAOYSA-N 1 2 288.355 -0.004 20 30 CBEDLO C[C@@H](CNC(=O)CCn1cc[nH+]c1)Nc1ccnc(C#N)n1 ZINC001098167984 810833351 /nfs/dbraw/zinc/83/33/51/810833351.db2.gz POXNMRLETQKSHR-NSHDSACASA-N 1 2 299.338 -0.026 20 30 CBEDLO C[C@H](CNC(=O)Cc1c[nH]c[nH+]1)Nc1ccnc(C#N)n1 ZINC001098306591 810840675 /nfs/dbraw/zinc/84/06/75/810840675.db2.gz JKEUIFHIKPTIIH-SECBINFHSA-N 1 2 285.311 -0.347 20 30 CBEDLO C#CC[NH2+]Cc1cn([C@@H]2CCN(C(=O)[C@H](C)OC)C2)nn1 ZINC001098626051 810853924 /nfs/dbraw/zinc/85/39/24/810853924.db2.gz LFVUZOZIYDFICV-WCQYABFASA-N 1 2 291.355 -0.191 20 30 CBEDLO C#CC[NH2+]Cc1cn([C@@H]2CCN(C(=O)[C@@H](C)OC)C2)nn1 ZINC001098626049 810854183 /nfs/dbraw/zinc/85/41/83/810854183.db2.gz LFVUZOZIYDFICV-DGCLKSJQSA-N 1 2 291.355 -0.191 20 30 CBEDLO C=CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)CCC)[C@@H](O)C1 ZINC001099626975 810887397 /nfs/dbraw/zinc/88/73/97/810887397.db2.gz HPKLJEHCWZRQHP-NEPJUHHUSA-N 1 2 283.372 -0.360 20 30 CBEDLO C=CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)CCC)[C@@H](O)C1 ZINC001099626975 810887405 /nfs/dbraw/zinc/88/74/05/810887405.db2.gz HPKLJEHCWZRQHP-NEPJUHHUSA-N 1 2 283.372 -0.360 20 30 CBEDLO C=C(Cl)C[N@H+]1CC[C@H](NC(=O)CNC(C)=O)[C@H](O)C1 ZINC001099631120 810890329 /nfs/dbraw/zinc/89/03/29/810890329.db2.gz TZGYWMSVQDIRAR-WDEREUQCSA-N 1 2 289.763 -0.574 20 30 CBEDLO C=C(Cl)C[N@@H+]1CC[C@H](NC(=O)CNC(C)=O)[C@H](O)C1 ZINC001099631120 810890337 /nfs/dbraw/zinc/89/03/37/810890337.db2.gz TZGYWMSVQDIRAR-WDEREUQCSA-N 1 2 289.763 -0.574 20 30 CBEDLO C#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)C=C(C)C)[C@H](O)C1 ZINC001099660181 810901046 /nfs/dbraw/zinc/90/10/46/810901046.db2.gz MGTYBWHVOXXWOE-QWHCGFSZSA-N 1 2 293.367 -0.747 20 30 CBEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)C=C(C)C)[C@H](O)C1 ZINC001099660181 810901054 /nfs/dbraw/zinc/90/10/54/810901054.db2.gz MGTYBWHVOXXWOE-QWHCGFSZSA-N 1 2 293.367 -0.747 20 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/nfs/dbraw/zinc/93/36/03/810933603.db2.gz OYTKCFXECLPTFO-VXGBXAGGSA-N 1 2 299.371 -0.994 20 30 CBEDLO C#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)/C(C)=C\C)[C@@H](O)C1 ZINC001099772868 810934096 /nfs/dbraw/zinc/93/40/96/810934096.db2.gz OYOLDZJDFKGJNQ-CGGDQNISSA-N 1 2 293.367 -0.747 20 30 CBEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)/C(C)=C\C)[C@@H](O)C1 ZINC001099772868 810934100 /nfs/dbraw/zinc/93/41/00/810934100.db2.gz OYOLDZJDFKGJNQ-CGGDQNISSA-N 1 2 293.367 -0.747 20 30 CBEDLO C#CCCCCC(=O)N[C@H]1CC[N@@H+](CC(N)=O)C[C@H]1O ZINC001099785699 810937905 /nfs/dbraw/zinc/93/79/05/810937905.db2.gz IPRWQROJBMUYTN-NWDGAFQWSA-N 1 2 281.356 -0.783 20 30 CBEDLO C#CCCCCC(=O)N[C@H]1CC[N@H+](CC(N)=O)C[C@H]1O ZINC001099785699 810937909 /nfs/dbraw/zinc/93/79/09/810937909.db2.gz IPRWQROJBMUYTN-NWDGAFQWSA-N 1 2 281.356 -0.783 20 30 CBEDLO C#CCCCC(=O)N[C@H]1CC[N@@H+](CC(=O)NCC)C[C@H]1O ZINC001099807504 810944010 /nfs/dbraw/zinc/94/40/10/810944010.db2.gz RGJXRHNAQCMPQL-QWHCGFSZSA-N 1 2 295.383 -0.523 20 30 CBEDLO C#CCCCC(=O)N[C@H]1CC[N@H+](CC(=O)NCC)C[C@H]1O ZINC001099807504 810944016 /nfs/dbraw/zinc/94/40/16/810944016.db2.gz RGJXRHNAQCMPQL-QWHCGFSZSA-N 1 2 295.383 -0.523 20 30 CBEDLO C=CCC(CC=C)C(=O)N[C@H]1CC[N@@H+](CC(N)=O)C[C@H]1O ZINC001099847154 810954946 /nfs/dbraw/zinc/95/49/46/810954946.db2.gz IGEXREXUNZHZQT-QWHCGFSZSA-N 1 2 295.383 -0.209 20 30 CBEDLO C=CCC(CC=C)C(=O)N[C@H]1CC[N@H+](CC(N)=O)C[C@H]1O ZINC001099847154 810954949 /nfs/dbraw/zinc/95/49/49/810954949.db2.gz IGEXREXUNZHZQT-QWHCGFSZSA-N 1 2 295.383 -0.209 20 30 CBEDLO N#CCN1CC[C@@H](NC(=O)CCn2cc[nH+]c2)[C@H](O)C1 ZINC001099939944 810971848 /nfs/dbraw/zinc/97/18/48/810971848.db2.gz OJOVNUPLUACALP-VXGBXAGGSA-N 1 2 277.328 -0.652 20 30 CBEDLO C=C(C)C(C)(C)C(=O)N[C@H]1CC[N@H+](CC(N)=O)C[C@@H]1O ZINC001099946361 810974912 /nfs/dbraw/zinc/97/49/12/810974912.db2.gz FEPNGYVLPWSYRP-QWRGUYRKSA-N 1 2 283.372 -0.375 20 30 CBEDLO C=C(C)C(C)(C)C(=O)N[C@H]1CC[N@@H+](CC(N)=O)C[C@@H]1O ZINC001099946361 810974918 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811483698 /nfs/dbraw/zinc/48/36/98/811483698.db2.gz BTGBORLCRCWHSI-NDBYEHHHSA-N 1 2 288.351 -0.383 20 30 CBEDLO C#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@H](C)C#N)C2 ZINC001109079801 811483700 /nfs/dbraw/zinc/48/37/00/811483700.db2.gz BTGBORLCRCWHSI-NDBYEHHHSA-N 1 2 288.351 -0.383 20 30 CBEDLO C#CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)COCC)C2 ZINC001110257974 811514773 /nfs/dbraw/zinc/51/47/73/811514773.db2.gz SZADOEDXUKUEPG-UPJWGTAASA-N 1 2 293.367 -0.506 20 30 CBEDLO C#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)COCC)C2 ZINC001110257974 811514781 /nfs/dbraw/zinc/51/47/81/811514781.db2.gz SZADOEDXUKUEPG-UPJWGTAASA-N 1 2 293.367 -0.506 20 30 CBEDLO COCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)NCC#N ZINC001110229807 811515497 /nfs/dbraw/zinc/51/54/97/811515497.db2.gz ROJHFHUOQXBXQG-UTUOFQBUSA-N 1 2 294.355 -0.616 20 30 CBEDLO COCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)NCC#N ZINC001110229807 811515500 /nfs/dbraw/zinc/51/55/00/811515500.db2.gz ROJHFHUOQXBXQG-UTUOFQBUSA-N 1 2 294.355 -0.616 20 30 CBEDLO C=CCNC(=O)NC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(C)=O)C2 ZINC001110233482 811515790 /nfs/dbraw/zinc/51/57/90/811515790.db2.gz LVKBRMLATNMOQG-UTUOFQBUSA-N 1 2 294.355 -0.260 20 30 CBEDLO C=CCNC(=O)NC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(C)=O)C2 ZINC001110233482 811515793 /nfs/dbraw/zinc/51/57/93/811515793.db2.gz LVKBRMLATNMOQG-UTUOFQBUSA-N 1 2 294.355 -0.260 20 30 CBEDLO C[C@H](C(N)=O)[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CSCC#N)C2 ZINC001110300665 811517650 /nfs/dbraw/zinc/51/76/50/811517650.db2.gz ISDXCBUDVMGZPM-DBIOUOCHSA-N 1 2 296.396 -0.162 20 30 CBEDLO C[C@H](C(N)=O)[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CSCC#N)C2 ZINC001110300665 811517655 /nfs/dbraw/zinc/51/76/55/811517655.db2.gz ISDXCBUDVMGZPM-DBIOUOCHSA-N 1 2 296.396 -0.162 20 30 CBEDLO C=CCOCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(N)=O ZINC001110391601 811521797 /nfs/dbraw/zinc/52/17/97/811521797.db2.gz VSSXXGPBTVDSQP-MXWKQRLJSA-N 1 2 267.329 -0.604 20 30 CBEDLO C=CCOCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(N)=O ZINC001110391601 811521804 /nfs/dbraw/zinc/52/18/04/811521804.db2.gz VSSXXGPBTVDSQP-MXWKQRLJSA-N 1 2 267.329 -0.604 20 30 CBEDLO CNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@@H](C)C#N)C2 ZINC001110394693 811522747 /nfs/dbraw/zinc/52/27/47/811522747.db2.gz JGWVWQNLJSRBEP-ZDCRXTMVSA-N 1 2 264.329 -0.386 20 30 CBEDLO CNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@@H](C)C#N)C2 ZINC001110394693 811522752 /nfs/dbraw/zinc/52/27/52/811522752.db2.gz JGWVWQNLJSRBEP-ZDCRXTMVSA-N 1 2 264.329 -0.386 20 30 CBEDLO COCCOC[C@@H](O)C[NH+]1CCN(C(=O)[C@H](C)C#N)CC1 ZINC001112710660 811588041 /nfs/dbraw/zinc/58/80/41/811588041.db2.gz FUFKOAZRFXCTAC-OLZOCXBDSA-N 1 2 299.371 -0.686 20 30 CBEDLO N#Cc1ccc(C(=O)N2CC[NH+](CCOCCO)CC2)[nH]1 ZINC001112769787 811594342 /nfs/dbraw/zinc/59/43/42/811594342.db2.gz XSGAGFMXLIZVKP-UHFFFAOYSA-N 1 2 292.339 -0.347 20 30 CBEDLO C=CCOCC[NH+]1CCN(C(=O)c2cn(C)nn2)CC1 ZINC001112817515 811601079 /nfs/dbraw/zinc/60/10/79/811601079.db2.gz PUUAFZDDUDGVIR-UHFFFAOYSA-N 1 2 279.344 -0.225 20 30 CBEDLO C#CCO[C@H](C)C(=O)N1CC[NH+](CCOCCO)CC1 ZINC001112846179 811603691 /nfs/dbraw/zinc/60/36/91/811603691.db2.gz IBIWOPGVTKOSMM-CYBMUJFWSA-N 1 2 284.356 -0.822 20 30 CBEDLO C=CCOCC[NH+]1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1 ZINC001112835910 811604792 /nfs/dbraw/zinc/60/47/92/811604792.db2.gz UDMPFSVJSKGUHI-VXGBXAGGSA-N 1 2 283.328 -0.002 20 30 CBEDLO CC#CC[NH+]1CCN(C(=O)C[C@@H](C)NC(N)=O)CC1 ZINC001112854125 811605615 /nfs/dbraw/zinc/60/56/15/811605615.db2.gz WZBLRSHATBEMCA-LLVKDONJSA-N 1 2 266.345 -0.399 20 30 CBEDLO CC#CC[NH+]1CCN(C(=O)CNC(=O)NC)CC1 ZINC001112927526 811612021 /nfs/dbraw/zinc/61/20/21/811612021.db2.gz MKDHMNUHLKLGFC-UHFFFAOYSA-N 1 2 252.318 -0.917 20 30 CBEDLO C=CCOCC[NH+]1CCN(C(=O)[C@@]2(C)CNC(=O)C2)CC1 ZINC001113137580 811619361 /nfs/dbraw/zinc/61/93/61/811619361.db2.gz ZGHQNIBBNJXPKC-OAHLLOKOSA-N 1 2 295.383 -0.141 20 30 CBEDLO C=CCOCC[NH+]1CCN(C(=O)c2nnn(C)n2)CC1 ZINC001113207290 811622818 /nfs/dbraw/zinc/62/28/18/811622818.db2.gz LOXATCXLGNVJHH-UHFFFAOYSA-N 1 2 280.332 -0.830 20 30 CBEDLO COC(=O)[C@H]1C[N@H+](C)CCN1c1cnc(C#N)c(C#N)n1 ZINC001157772028 815464843 /nfs/dbraw/zinc/46/48/43/815464843.db2.gz INZHXDDHAAIFJB-LLVKDONJSA-N 1 2 286.295 -0.487 20 30 CBEDLO COC(=O)[C@H]1C[N@@H+](C)CCN1c1cnc(C#N)c(C#N)n1 ZINC001157772028 815464846 /nfs/dbraw/zinc/46/48/46/815464846.db2.gz INZHXDDHAAIFJB-LLVKDONJSA-N 1 2 286.295 -0.487 20 30 CBEDLO C=C(C)C[NH+]1CCN(C(=O)CS(=O)(=O)N(C)C)CC1 ZINC001113593684 811650453 /nfs/dbraw/zinc/65/04/53/811650453.db2.gz PCZOXGMLISDBOJ-UHFFFAOYSA-N 1 2 289.401 -0.402 20 30 CBEDLO N#CCNC(=O)C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ccco1 ZINC001113777226 811670044 /nfs/dbraw/zinc/67/00/44/811670044.db2.gz HOTJPKACWRBMAW-IWIIMEHWSA-N 1 2 288.307 -0.421 20 30 CBEDLO N#CCNC(=O)C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ccco1 ZINC001113777226 811670049 /nfs/dbraw/zinc/67/00/49/811670049.db2.gz HOTJPKACWRBMAW-IWIIMEHWSA-N 1 2 288.307 -0.421 20 30 CBEDLO N#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CCc1[nH]cc[nH+]1 ZINC001114206645 811731041 /nfs/dbraw/zinc/73/10/41/811731041.db2.gz NVRLJLBAMIOSOU-IWIIMEHWSA-N 1 2 259.313 -0.088 20 30 CBEDLO CS(=O)(=O)CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C#CC1CC1 ZINC001114252961 811736986 /nfs/dbraw/zinc/73/69/86/811736986.db2.gz FTYVWNQBUISNBV-IMRBUKKESA-N 1 2 296.392 -0.509 20 30 CBEDLO CS(=O)(=O)CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C#CC1CC1 ZINC001114252961 811736992 /nfs/dbraw/zinc/73/69/92/811736992.db2.gz FTYVWNQBUISNBV-IMRBUKKESA-N 1 2 296.392 -0.509 20 30 CBEDLO Cn1cc[nH+]c1CCC(=O)N[C@@H]1[C@H]2CN(CC#N)C[C@H]21 ZINC001114602331 811756767 /nfs/dbraw/zinc/75/67/67/811756767.db2.gz LMBQNUHTBDXQHJ-YABSGUDNSA-N 1 2 273.340 -0.077 20 30 CBEDLO CC#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CCc1cnn[nH]1 ZINC001114864527 812164651 /nfs/dbraw/zinc/16/46/51/812164651.db2.gz FHMOQVSSMLSGKV-IMRBUKKESA-N 1 2 273.340 -0.193 20 30 CBEDLO CC#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CCc1cnn[nH]1 ZINC001114864527 812164656 /nfs/dbraw/zinc/16/46/56/812164656.db2.gz FHMOQVSSMLSGKV-IMRBUKKESA-N 1 2 273.340 -0.193 20 30 CBEDLO C#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(C)(C)S(C)(=O)=O ZINC001114909721 812167645 /nfs/dbraw/zinc/16/76/45/812167645.db2.gz FOXYVBWMQOTYBL-URLYPYJESA-N 1 2 284.381 -0.511 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(C)(C)S(C)(=O)=O ZINC001114909721 812167649 /nfs/dbraw/zinc/16/76/49/812167649.db2.gz FOXYVBWMQOTYBL-URLYPYJESA-N 1 2 284.381 -0.511 20 30 CBEDLO CC#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CCCS(C)(=O)=O ZINC001114963248 812169235 /nfs/dbraw/zinc/16/92/35/812169235.db2.gz NZGYWMGLDIHCIQ-IMRBUKKESA-N 1 2 298.408 -0.119 20 30 CBEDLO CC#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CCCS(C)(=O)=O ZINC001114963248 812169243 /nfs/dbraw/zinc/16/92/43/812169243.db2.gz NZGYWMGLDIHCIQ-IMRBUKKESA-N 1 2 298.408 -0.119 20 30 CBEDLO C[C@@H](CN(C)C(=O)Cn1cc[nH+]c1)Nc1ccnc(C#N)n1 ZINC001115766657 812202466 /nfs/dbraw/zinc/20/24/66/812202466.db2.gz MYWMZLQQSIWUCL-NSHDSACASA-N 1 2 299.338 -0.074 20 30 CBEDLO N#CCCNC(=O)C[NH+]1CCC(CS(N)(=O)=O)CC1 ZINC001116396584 812254198 /nfs/dbraw/zinc/25/41/98/812254198.db2.gz GZUUDFDUYNNBBH-UHFFFAOYSA-N 1 2 288.373 -0.983 20 30 CBEDLO N#Cc1cccn(C[NH+]2CCC(C(N)=O)CC2)c1=O ZINC001116574626 812279738 /nfs/dbraw/zinc/27/97/38/812279738.db2.gz ZYUVITZAFHJPRQ-UHFFFAOYSA-N 1 2 260.297 -0.125 20 30 CBEDLO C#CC(C)(C)C(=O)N1CC[N@@H+](C)C[C@@H]1C(=O)OC ZINC001182636363 820932109 /nfs/dbraw/zinc/93/21/09/820932109.db2.gz PFOMQWHLIKVGLZ-SNVBAGLBSA-N 1 2 252.314 -0.039 20 30 CBEDLO C#CC(C)(C)C(=O)N1CC[N@H+](C)C[C@@H]1C(=O)OC ZINC001182636363 820932116 /nfs/dbraw/zinc/93/21/16/820932116.db2.gz PFOMQWHLIKVGLZ-SNVBAGLBSA-N 1 2 252.314 -0.039 20 30 CBEDLO Cn1c[nH+]cc1CCC(=O)N[C@H]1CCN(O)C1=O ZINC001117774861 812446676 /nfs/dbraw/zinc/44/66/76/812446676.db2.gz GMXCGXHZLJWKIL-VIFPVBQESA-N 1 2 252.274 -0.541 20 30 CBEDLO CC(C)[C@H]([NH3+])C(=O)NCCNC(O)=C1N=CC=CC1=O ZINC001118199946 812492404 /nfs/dbraw/zinc/49/24/04/812492404.db2.gz VLJVKGQRVMPQHN-GYXQTMOZSA-N 1 2 280.328 -0.388 20 30 CBEDLO C=CC[N@@H+](CCOC)Cc1cc(=O)n2nc(N)[nH]c2n1 ZINC001118746400 812615299 /nfs/dbraw/zinc/61/52/99/812615299.db2.gz KJUYYQYHEDWZTD-UHFFFAOYSA-N 1 2 278.316 -0.366 20 30 CBEDLO C=CC[N@H+](CCOC)Cc1cc(=O)n2nc(N)[nH]c2n1 ZINC001118746400 812615303 /nfs/dbraw/zinc/61/53/03/812615303.db2.gz KJUYYQYHEDWZTD-UHFFFAOYSA-N 1 2 278.316 -0.366 20 30 CBEDLO N#Cc1ccc(N2CC3(C2)CC(=O)NCC[NH2+]3)nn1 ZINC001119342363 812761817 /nfs/dbraw/zinc/76/18/17/812761817.db2.gz DHEGBVWZELEAKU-UHFFFAOYSA-N 1 2 258.285 -0.983 20 30 CBEDLO C=CC[C@H](C(=O)OC)[NH+]1C[C@@H](C(=O)OC)[C@H](C(=O)OC)C1 ZINC001120256448 812943647 /nfs/dbraw/zinc/94/36/47/812943647.db2.gz MUMCIPCVIINTSG-GMTAPVOTSA-N 1 2 299.323 -0.002 20 30 CBEDLO Cn1c(=O)[nH]c(NCC[N@H+]2CC=CCC2)c(C#N)c1=O ZINC001120841914 813022395 /nfs/dbraw/zinc/02/23/95/813022395.db2.gz 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CC#CC[NH2+]C[C@@H](O)CNC(=O)[C@H](F)C(F)(F)F ZINC001320233146 817299825 /nfs/dbraw/zinc/29/98/25/817299825.db2.gz PVGYZNCGXRRUMF-SFYZADRCSA-N 1 2 270.226 -0.023 20 30 CBEDLO Cc1cn(C(C)(C)C(=O)NC[C@@H](O)CNCC#N)c[nH+]1 ZINC001320238667 817301601 /nfs/dbraw/zinc/30/16/01/817301601.db2.gz RGOWIPKTJHAQAH-NSHDSACASA-N 1 2 279.344 -0.483 20 30 CBEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(OCC(N)=O)CC1 ZINC001321240558 817467529 /nfs/dbraw/zinc/46/75/29/817467529.db2.gz WELLQAKXOQOHAU-JTQLQIEISA-N 1 2 256.302 -0.320 20 30 CBEDLO C#CCNC(=O)C1CCN(C(=O)Cc2c[nH+]cn2C)CC1 ZINC001321310220 817478660 /nfs/dbraw/zinc/47/86/60/817478660.db2.gz PGTGPJUDBBNZGX-UHFFFAOYSA-N 1 2 288.351 -0.049 20 30 CBEDLO C[N@H+](CC(=O)NCC#N)[C@H]1CCN(C(=O)c2ccn[nH]2)C1 ZINC001188948536 823726322 /nfs/dbraw/zinc/72/63/22/823726322.db2.gz MYGBAUXIBPIYCL-JTQLQIEISA-N 1 2 290.327 -0.804 20 30 CBEDLO C[N@@H+](CC(=O)NCC#N)[C@H]1CCN(C(=O)c2ccn[nH]2)C1 ZINC001188948536 823726331 /nfs/dbraw/zinc/72/63/31/823726331.db2.gz MYGBAUXIBPIYCL-JTQLQIEISA-N 1 2 290.327 -0.804 20 30 CBEDLO C#CCNC(=O)C[N@@H+](C)CCN(C)C(=O)c1cncs1 ZINC001271969442 827744428 /nfs/dbraw/zinc/74/44/28/827744428.db2.gz KBFAYSQCGWJVEG-UHFFFAOYSA-N 1 2 294.380 -0.104 20 30 CBEDLO C[C@@H](C#N)C(=O)NCCC1(C[NH2+]Cc2nnn(C)n2)CC1 ZINC001163854290 819859076 /nfs/dbraw/zinc/85/90/76/819859076.db2.gz MOJCLQJSHFGOAU-JTQLQIEISA-N 1 2 291.359 -0.254 20 30 CBEDLO N#C[C@@H]1C[NH2+]CCN1[C@H]1CCC[C@@H](n2ncnn2)C1 ZINC001173748568 820410331 /nfs/dbraw/zinc/41/03/31/820410331.db2.gz PKCKJEVIJMTMPT-QJPTWQEYSA-N 1 2 261.333 -0.046 20 30 CBEDLO N#CCSCC(=O)N[C@H](CO)Cc1c[nH]c[nH+]1 ZINC001174941753 820419353 /nfs/dbraw/zinc/41/93/53/820419353.db2.gz XKRVDWIARCEXNI-VIFPVBQESA-N 1 2 254.315 -0.314 20 30 CBEDLO N#CCSCC(=O)N[C@H](CO)Cc1c[nH+]c[nH]1 ZINC001174941753 820419356 /nfs/dbraw/zinc/41/93/56/820419356.db2.gz XKRVDWIARCEXNI-VIFPVBQESA-N 1 2 254.315 -0.314 20 30 CBEDLO C=CCOCC(=O)N1CC[C@@H]2OCC[N@@H+](CCCO)[C@@H]2C1 ZINC001176948543 820481584 /nfs/dbraw/zinc/48/15/84/820481584.db2.gz AIRDRAIGKDMHPM-KGLIPLIRSA-N 1 2 298.383 -0.127 20 30 CBEDLO C=CCOCC(=O)N1CC[C@@H]2OCC[N@H+](CCCO)[C@@H]2C1 ZINC001176948543 820481589 /nfs/dbraw/zinc/48/15/89/820481589.db2.gz AIRDRAIGKDMHPM-KGLIPLIRSA-N 1 2 298.383 -0.127 20 30 CBEDLO N#C[C@H](NC(=O)[C@H]1CCCN(c2cccc[nH+]2)C1)C(N)=O ZINC001176973385 820484135 /nfs/dbraw/zinc/48/41/35/820484135.db2.gz ITXGFFHABNIKKY-QWRGUYRKSA-N 1 2 287.323 -0.208 20 30 CBEDLO C[C@H](C(=O)N(O)C(=N)c1nonc1N)n1cc[nH+]c1 ZINC001177922307 820549642 /nfs/dbraw/zinc/54/96/42/820549642.db2.gz SSOQYEVTIQAIHR-RXMQYKEDSA-N 1 2 265.233 -0.347 20 30 CBEDLO CC#CC[NH2+][C@H]1CCN(C(=O)Cc2ncn[nH]2)[C@H]1C ZINC001179897180 820645874 /nfs/dbraw/zinc/64/58/74/820645874.db2.gz ZTZTVZQTQSXPEX-QWRGUYRKSA-N 1 2 261.329 -0.051 20 30 CBEDLO C#Cc1cnc(NC(=O)[C@H]2C[N@H+](C)CCO2)c(C#C)n1 ZINC001180756466 820715867 /nfs/dbraw/zinc/71/58/67/820715867.db2.gz IVSCLKBOAYKGLA-GFCCVEGCSA-N 1 2 270.292 -0.292 20 30 CBEDLO C#Cc1cnc(NC(=O)[C@H]2C[N@@H+](C)CCO2)c(C#C)n1 ZINC001180756466 820715871 /nfs/dbraw/zinc/71/58/71/820715871.db2.gz IVSCLKBOAYKGLA-GFCCVEGCSA-N 1 2 270.292 -0.292 20 30 CBEDLO N#Cc1nc(N)c(NC(=O)Cc2cc[nH+]c(N)c2)nc1C#N ZINC001181228771 820766213 /nfs/dbraw/zinc/76/62/13/820766213.db2.gz FHKBOPNLHUBDPA-UHFFFAOYSA-N 1 2 294.278 -0.039 20 30 CBEDLO C[NH+](C)C1(C(=O)N(O)C(=N)c2nonc2N)CC1 ZINC001182594221 820927418 /nfs/dbraw/zinc/92/74/18/820927418.db2.gz OWGPPZUMTAYQNZ-UHFFFAOYSA-N 1 2 254.250 -0.711 20 30 CBEDLO CC(C)C[C@H](NC(=O)C[N@@H+]1CC[C@@H](O)C1)C(=O)NO ZINC001186056455 821164347 /nfs/dbraw/zinc/16/43/47/821164347.db2.gz DBXNAUDRHVAMSS-ZJUUUORDSA-N 1 2 273.333 -0.911 20 30 CBEDLO CC(C)C[C@H](NC(=O)C[N@H+]1CC[C@@H](O)C1)C(=O)NO ZINC001186056455 821164351 /nfs/dbraw/zinc/16/43/51/821164351.db2.gz DBXNAUDRHVAMSS-ZJUUUORDSA-N 1 2 273.333 -0.911 20 30 CBEDLO COC(=O)[C@H]1CC[N@H+](CC(=O)Nc2cnc(C#N)cn2)C1 ZINC001186098963 821169048 /nfs/dbraw/zinc/16/90/48/821169048.db2.gz JAGBAUULWZZIDL-VIFPVBQESA-N 1 2 289.295 -0.218 20 30 CBEDLO COC(=O)[C@H]1CC[N@@H+](CC(=O)Nc2cnc(C#N)cn2)C1 ZINC001186098963 821169054 /nfs/dbraw/zinc/16/90/54/821169054.db2.gz JAGBAUULWZZIDL-VIFPVBQESA-N 1 2 289.295 -0.218 20 30 CBEDLO CC(C)C(=O)N1CC[C@H]2C[N@H+](CC(=O)NCC#N)C[C@H]21 ZINC001186860364 821201176 /nfs/dbraw/zinc/20/11/76/821201176.db2.gz IVWMLESSDIIRDK-NWDGAFQWSA-N 1 2 278.356 -0.185 20 30 CBEDLO CC(C)C(=O)N1CC[C@H]2C[N@@H+](CC(=O)NCC#N)C[C@H]21 ZINC001186860364 821201185 /nfs/dbraw/zinc/20/11/85/821201185.db2.gz IVWMLESSDIIRDK-NWDGAFQWSA-N 1 2 278.356 -0.185 20 30 CBEDLO C#CCC[N@H+]1CCOC[C@H]1CNC(=O)CCn1ccnn1 ZINC001280401874 828349830 /nfs/dbraw/zinc/34/98/30/828349830.db2.gz BYVUVPLEROLVPA-CYBMUJFWSA-N 1 2 291.355 -0.492 20 30 CBEDLO C#CCC[N@@H+]1CCOC[C@H]1CNC(=O)CCn1ccnn1 ZINC001280401874 828349838 /nfs/dbraw/zinc/34/98/38/828349838.db2.gz BYVUVPLEROLVPA-CYBMUJFWSA-N 1 2 291.355 -0.492 20 30 CBEDLO O=C(C#CC1CC1)N[C@H]1COC2(C[NH+](CCO)C2)C1 ZINC001280949237 828385342 /nfs/dbraw/zinc/38/53/42/828385342.db2.gz ZCSUGKLLFOMEGM-GFCCVEGCSA-N 1 2 264.325 -0.648 20 30 CBEDLO C=C[C@](C)(O)CC(=O)NC[C@@H]1CCC2(C[NH+](CCO)C2)O1 ZINC001280918010 828383097 /nfs/dbraw/zinc/38/30/97/828383097.db2.gz FCQQPZCYXABOTM-JSGCOSHPSA-N 1 2 298.383 -0.345 20 30 CBEDLO C=CC[NH+]1CC2(C1)CC[C@H](CNC(=O)Cn1cnnn1)O2 ZINC001280917261 828383161 /nfs/dbraw/zinc/38/31/61/828383161.db2.gz BLOXYONBFWVZFR-LLVKDONJSA-N 1 2 292.343 -0.791 20 30 CBEDLO C[C@@H](C#N)C(=O)N1CC[C@H]2C[N@H+](CC(=O)NCC#N)C[C@H]21 ZINC001187311943 822266598 /nfs/dbraw/zinc/26/65/98/822266598.db2.gz NYRQRFNJBNQIKX-SDDRHHMPSA-N 1 2 289.339 -0.681 20 30 CBEDLO C[C@@H](C#N)C(=O)N1CC[C@H]2C[N@@H+](CC(=O)NCC#N)C[C@H]21 ZINC001187311943 822266605 /nfs/dbraw/zinc/26/66/05/822266605.db2.gz NYRQRFNJBNQIKX-SDDRHHMPSA-N 1 2 289.339 -0.681 20 30 CBEDLO C#CCC[NH+]1CC(CCO)(NC(=O)c2ccnnc2)C1 ZINC001282537687 828452160 /nfs/dbraw/zinc/45/21/60/828452160.db2.gz IVEXGNFQLOJQNO-UHFFFAOYSA-N 1 2 274.324 -0.334 20 30 CBEDLO C=CCOCC(=O)N1CC[C@@H](NC(=O)Cc2c[nH]c[nH+]2)C1 ZINC001283336505 828514697 /nfs/dbraw/zinc/51/46/97/828514697.db2.gz WQDMDCKMNKSRCI-LLVKDONJSA-N 1 2 292.339 -0.128 20 30 CBEDLO CC#CCCCC(=O)NC[C@H](CO)[NH2+]Cc1nnc(C)[nH]1 ZINC001283790924 828548265 /nfs/dbraw/zinc/54/82/65/828548265.db2.gz CDIIKRVPGPUHAB-GFCCVEGCSA-N 1 2 293.371 -0.127 20 30 CBEDLO C#CCO[C@H](C)C(=O)NC[C@@H](CO)[NH2+]Cc1cscn1 ZINC001283754204 828541637 /nfs/dbraw/zinc/54/16/37/828541637.db2.gz BRCWIRAUYKLDMI-MNOVXSKESA-N 1 2 297.380 -0.252 20 30 CBEDLO C=C[C@H](COC)NS(=O)(=O)N1CC[NH+](C)CC1 ZINC001189496701 823762615 /nfs/dbraw/zinc/76/26/15/823762615.db2.gz AVZFVLYHNSVZKW-SNVBAGLBSA-N 1 2 263.363 -0.731 20 30 CBEDLO COCCC(=O)N[C@H]1CCC[N@H+](CC(=O)NCC#N)[C@@H]1C ZINC001284100762 828568362 /nfs/dbraw/zinc/56/83/62/828568362.db2.gz GIQLYULCQDYQBI-NEPJUHHUSA-N 1 2 296.371 -0.368 20 30 CBEDLO COCCC(=O)N[C@H]1CCC[N@@H+](CC(=O)NCC#N)[C@@H]1C ZINC001284100762 828568365 /nfs/dbraw/zinc/56/83/65/828568365.db2.gz 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C[C@H](C#N)C(=O)N[C@@H](C)C[N@@H+](C)Cc1nc(=O)n(C)[nH]1 ZINC001406589872 903438401 /nfs/dbraw/zinc/43/84/01/903438401.db2.gz QEIMMYGHWHIKNB-BDAKNGLRSA-N 1 2 280.332 -0.795 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@H](C)C[N@H+](C)Cc1nc(=O)n(C)[nH]1 ZINC001406589875 903440320 /nfs/dbraw/zinc/44/03/20/903440320.db2.gz QEIMMYGHWHIKNB-RKDXNWHRSA-N 1 2 280.332 -0.795 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@H](C)C[N@@H+](C)Cc1nc(=O)n(C)[nH]1 ZINC001406589875 903440323 /nfs/dbraw/zinc/44/03/23/903440323.db2.gz QEIMMYGHWHIKNB-RKDXNWHRSA-N 1 2 280.332 -0.795 20 30 CBEDLO C[C@@H](C#N)C(=O)NCC1([NH2+]Cc2nnnn2C2CC2)CC1 ZINC001406901981 903506653 /nfs/dbraw/zinc/50/66/53/903506653.db2.gz AJUOTKDLUQEZKI-VIFPVBQESA-N 1 2 289.343 -0.094 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@@]1(O)CC[N@H+](Cc2ccon2)C1 ZINC001407344128 903575452 /nfs/dbraw/zinc/57/54/52/903575452.db2.gz CEGDGNJCFJNOCR-MFKMUULPSA-N 1 2 278.312 -0.113 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@@]1(O)CC[N@@H+](Cc2ccon2)C1 ZINC001407344128 903575462 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/nfs/dbraw/zinc/11/29/38/332112938.db2.gz HGSOPBABYHXXLA-UHFFFAOYSA-N 1 2 294.399 -0.778 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)CN2C(=O)[C@H](C)[C@@H](C)C2=O)CC1 ZINC000490762835 332113853 /nfs/dbraw/zinc/11/38/53/332113853.db2.gz MZQKGUMQKCANGM-VXGBXAGGSA-N 1 2 291.351 -0.595 20 30 CBEDLO C#CC[NH+]1CCC(C(=O)NCCCc2n[nH]c(=O)[nH]2)CC1 ZINC000490779780 332115007 /nfs/dbraw/zinc/11/50/07/332115007.db2.gz ZBNRGLBVQIMQRW-UHFFFAOYSA-N 1 2 291.355 -0.096 20 30 CBEDLO C#CCN1CCN(C(=O)C[N@H+](CCCC)CC(N)=O)CC1 ZINC000490842184 332119910 /nfs/dbraw/zinc/11/99/10/332119910.db2.gz ZSTQXPBTLVDPFF-UHFFFAOYSA-N 1 2 294.399 -0.649 20 30 CBEDLO C#CCN1CCN(C(=O)C[N@@H+](CCCC)CC(N)=O)CC1 ZINC000490842184 332119911 /nfs/dbraw/zinc/11/99/11/332119911.db2.gz ZSTQXPBTLVDPFF-UHFFFAOYSA-N 1 2 294.399 -0.649 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)CN[C@@H](C)c2nnc(C)o2)CC1 ZINC000490934858 332130723 /nfs/dbraw/zinc/13/07/23/332130723.db2.gz KZCJLGCVTRDLPO-NSHDSACASA-N 1 2 291.355 -0.194 20 30 CBEDLO 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C#CCN1CCN(C(=O)C[N@@H+]2CCCC[C@H]2C(N)=O)CC1 ZINC000491654653 332266914 /nfs/dbraw/zinc/26/69/14/332266914.db2.gz PZDDBMHBVLVGRC-ZDUSSCGKSA-N 1 2 292.383 -0.896 20 30 CBEDLO C#CCN1C(=O)C[C@@H]([N@@H+]2CCN3C(=O)OCC[C@H]3C2)C1=O ZINC000491657589 332269033 /nfs/dbraw/zinc/26/90/33/332269033.db2.gz UWYARNPQVPFZJC-WDEREUQCSA-N 1 2 291.307 -0.726 20 30 CBEDLO C#CCN1C(=O)C[C@@H]([N@H+]2CCN3C(=O)OCC[C@H]3C2)C1=O ZINC000491657589 332269034 /nfs/dbraw/zinc/26/90/34/332269034.db2.gz UWYARNPQVPFZJC-WDEREUQCSA-N 1 2 291.307 -0.726 20 30 CBEDLO C#CCNC(=O)CN1CC[NH+](CCC(=O)OC(C)C)CC1 ZINC000491673509 332279868 /nfs/dbraw/zinc/27/98/68/332279868.db2.gz ZXBYSSLZZLTYRG-UHFFFAOYSA-N 1 2 295.383 -0.305 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)CN[C@@H](C(=O)OC)C2CC2)CC1 ZINC000491707595 332300303 /nfs/dbraw/zinc/30/03/03/332300303.db2.gz YKYYBEOOCOWLNO-CQSZACIVSA-N 1 2 293.367 -0.695 20 30 CBEDLO CN1C[C@H](CN(CCC#N)CC[NH+]2CCOCC2)OC1=O ZINC000495649943 332525922 /nfs/dbraw/zinc/52/59/22/332525922.db2.gz 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PWEQOJQSQIMYNC-GFCCVEGCSA-N 1 2 291.355 -0.296 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CN(C)C(=O)[C@H]1OCCO[C@H]1C ZINC001085649996 806590363 /nfs/dbraw/zinc/59/03/63/806590363.db2.gz FEOQMJLPSUTKOF-XQQFMLRXSA-N 1 2 266.341 -0.044 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CN(C)C(=O)[C@H]1OCCO[C@H]1C ZINC001085649996 806590359 /nfs/dbraw/zinc/59/03/59/806590359.db2.gz FEOQMJLPSUTKOF-XQQFMLRXSA-N 1 2 266.341 -0.044 20 30 CBEDLO CC#CC[N@@H+]1CC[C@H]1CN(C)C(=O)c1nnn(C)n1 ZINC001085772070 806607971 /nfs/dbraw/zinc/60/79/71/806607971.db2.gz PZMXJYHECDUSTE-JTQLQIEISA-N 1 2 262.317 -0.620 20 30 CBEDLO CC#CC[N@H+]1CC[C@H]1CN(C)C(=O)c1nnn(C)n1 ZINC001085772070 806607973 /nfs/dbraw/zinc/60/79/73/806607973.db2.gz PZMXJYHECDUSTE-JTQLQIEISA-N 1 2 262.317 -0.620 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CN(C)C(=O)[C@@H]1CN(C(C)=O)CCO1 ZINC001085952838 806624918 /nfs/dbraw/zinc/62/49/18/806624918.db2.gz MKZXSDOWJVOQOJ-KBPBESRZSA-N 1 2 293.367 -0.600 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CN(C)C(=O)[C@@H]1CN(C(C)=O)CCO1 ZINC001085952838 806624923 /nfs/dbraw/zinc/62/49/23/806624923.db2.gz MKZXSDOWJVOQOJ-KBPBESRZSA-N 1 2 293.367 -0.600 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CN(C)C(=O)c1ccc(C(N)=O)nc1 ZINC001085999353 806632910 /nfs/dbraw/zinc/63/29/10/806632910.db2.gz GVZNUSCARUCBMH-LBPRGKRZSA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CN(C)C(=O)c1ccc(C(N)=O)nc1 ZINC001085999353 806632913 /nfs/dbraw/zinc/63/29/13/806632913.db2.gz GVZNUSCARUCBMH-LBPRGKRZSA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CN(C)C(=O)c1cccc(C(N)=O)n1 ZINC001085993786 806632445 /nfs/dbraw/zinc/63/24/45/806632445.db2.gz UKZSBRIMYUCLKZ-LLVKDONJSA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CN(C)C(=O)c1cccc(C(N)=O)n1 ZINC001085993786 806632452 /nfs/dbraw/zinc/63/24/52/806632452.db2.gz UKZSBRIMYUCLKZ-LLVKDONJSA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CN(C)C(=O)c1cc(C(N)=O)ccn1 ZINC001086007886 806633960 /nfs/dbraw/zinc/63/39/60/806633960.db2.gz UCCACMNTJQSJKB-LBPRGKRZSA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CN(C)C(=O)c1cc(C(N)=O)ccn1 ZINC001086007886 806633969 /nfs/dbraw/zinc/63/39/69/806633969.db2.gz UCCACMNTJQSJKB-LBPRGKRZSA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@H+]1CCC[C@H](CNC(=O)C2CS(=O)(=O)C2)C1 ZINC001023390956 798904849 /nfs/dbraw/zinc/90/48/49/798904849.db2.gz TXOUSOMEYYBVCC-LLVKDONJSA-N 1 2 284.381 -0.508 20 30 CBEDLO C#CC[N@@H+]1CCC[C@H](CNC(=O)C2CS(=O)(=O)C2)C1 ZINC001023390956 798904853 /nfs/dbraw/zinc/90/48/53/798904853.db2.gz TXOUSOMEYYBVCC-LLVKDONJSA-N 1 2 284.381 -0.508 20 30 CBEDLO C#CC[N@H+]1CCC[C@H](CNC(=O)[C@@H]2CCS(=O)(=O)C2)C1 ZINC001023473876 798908578 /nfs/dbraw/zinc/90/85/78/798908578.db2.gz VPDUOGMPKCNYGE-CHWSQXEVSA-N 1 2 298.408 -0.118 20 30 CBEDLO C#CC[N@@H+]1CCC[C@H](CNC(=O)[C@@H]2CCS(=O)(=O)C2)C1 ZINC001023473876 798908581 /nfs/dbraw/zinc/90/85/81/798908581.db2.gz VPDUOGMPKCNYGE-CHWSQXEVSA-N 1 2 298.408 -0.118 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H](C)N2C(=O)CCC2=O)C1 ZINC001030396179 799309844 /nfs/dbraw/zinc/30/98/44/799309844.db2.gz CJEMEKQIYCUUPM-SNVBAGLBSA-N 1 2 277.324 -0.652 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)C[C@H]2CCN(C)C2=O)C1 ZINC001030493876 799327579 /nfs/dbraw/zinc/32/75/79/799327579.db2.gz XLKFJIPQJXKCMI-LLVKDONJSA-N 1 2 263.341 -0.322 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2COCCN2CC)C1 ZINC001030573114 799340552 /nfs/dbraw/zinc/34/05/52/799340552.db2.gz DNPGWPITRFDADX-ZDUSSCGKSA-N 1 2 265.357 -0.469 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(-n3cnnn3)cn2)C1 ZINC001030737252 799369578 /nfs/dbraw/zinc/36/95/78/799369578.db2.gz PWRYXQXUHPPFOR-UHFFFAOYSA-N 1 2 297.322 -0.505 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cccc(=O)n2C)C1 ZINC001030932982 799411679 /nfs/dbraw/zinc/41/16/79/799411679.db2.gz SNCXXYKNCQTRJL-UHFFFAOYSA-N 1 2 259.309 -0.177 20 30 CBEDLO C#CCN1CC(NC(=O)[C@@H]2C[C@H]2c2c[nH+]cn2C)C1 ZINC001030975751 799423939 /nfs/dbraw/zinc/42/39/39/799423939.db2.gz HZXKEMLZPPSLBB-VXGBXAGGSA-N 1 2 258.325 -0.043 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cn(CC=C)nn2)C1 ZINC001031070330 799435698 /nfs/dbraw/zinc/43/56/98/799435698.db2.gz YMVGQSAWLPXVQU-UHFFFAOYSA-N 1 2 259.313 -0.099 20 30 CBEDLO C=CC[NH+]1CC(NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)C1 ZINC001031138592 799448717 /nfs/dbraw/zinc/44/87/17/799448717.db2.gz XOTOOTGCLTXRGM-UHFFFAOYSA-N 1 2 278.312 -0.275 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cc(C(N)=O)c[nH]2)C1 ZINC001031151139 799451530 /nfs/dbraw/zinc/45/15/30/799451530.db2.gz NQWOIQFPFVNEQM-UHFFFAOYSA-N 1 2 260.297 -0.449 20 30 CBEDLO C#CCOc1ncccc1C(=O)NC1C[NH+](CCCO)C1 ZINC001031276208 799467196 /nfs/dbraw/zinc/46/71/96/799467196.db2.gz QEKIJKFXZLONIH-UHFFFAOYSA-N 1 2 289.335 -0.110 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(C(=O)NC)nc2)C1 ZINC001031270921 799467652 /nfs/dbraw/zinc/46/76/52/799467652.db2.gz OCDLOASSTVRCOX-UHFFFAOYSA-N 1 2 286.335 -0.122 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)c2ccc(=O)n(C)n2)C1 ZINC001031353717 799475457 /nfs/dbraw/zinc/47/54/57/799475457.db2.gz LFPXBELGZNLPLJ-UHFFFAOYSA-N 1 2 262.313 -0.230 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)CN2C(=O)NC(C)(C)C2=O)C1 ZINC001031349000 799475670 /nfs/dbraw/zinc/47/56/70/799475670.db2.gz ICPLLQBVVRLKSV-UHFFFAOYSA-N 1 2 292.339 -0.860 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(=O)n(C)n2)C1 ZINC001031355023 799475731 /nfs/dbraw/zinc/47/57/31/799475731.db2.gz LRKLDEQJIXRANA-UHFFFAOYSA-N 1 2 260.297 -0.782 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)Cn2ccccc2=O)C1 ZINC001031372298 799479569 /nfs/dbraw/zinc/47/95/69/799479569.db2.gz XGAYIBCOBUBOMO-UHFFFAOYSA-N 1 2 259.309 -0.328 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCC(=O)N(C)C2)C1 ZINC001031441226 799490264 /nfs/dbraw/zinc/49/02/64/799490264.db2.gz VVMHXRVYDLMFJP-LLVKDONJSA-N 1 2 263.341 -0.322 20 30 CBEDLO C#CC[NH+]1CC(CNC(=O)c2cn(C)ccc2=O)C1 ZINC001031836150 799550638 /nfs/dbraw/zinc/55/06/38/799550638.db2.gz SVPNZWIGWNOHAD-UHFFFAOYSA-N 1 2 259.309 -0.320 20 30 CBEDLO C#Cc1cncc(C(=O)NCC2C[NH+](CC(N)=O)C2)c1 ZINC001031963899 799566434 /nfs/dbraw/zinc/56/64/34/799566434.db2.gz YAJLCTNARXDMAJ-UHFFFAOYSA-N 1 2 272.308 -0.790 20 30 CBEDLO C=C(Cl)C[NH+]1CC(CNC(=O)C2CC(=O)NC(=O)C2)C1 ZINC001032051578 799576303 /nfs/dbraw/zinc/57/63/03/799576303.db2.gz UHFFAVWGAPCEFE-UHFFFAOYSA-N 1 2 299.758 -0.160 20 30 CBEDLO C#Cc1ccc(C(=O)NCC2C[NH+]([C@H](C)C(N)=O)C2)cn1 ZINC001032137344 799585478 /nfs/dbraw/zinc/58/54/78/799585478.db2.gz OLGQZQHBWVAOMY-SNVBAGLBSA-N 1 2 286.335 -0.402 20 30 CBEDLO C#Cc1ccc(C(=O)NCC2C[NH+]([C@@H]3CCNC3=O)C2)nc1 ZINC001032135303 799585486 /nfs/dbraw/zinc/58/54/86/799585486.db2.gz ONTNWTFMZNSTAM-CQSZACIVSA-N 1 2 298.346 -0.387 20 30 CBEDLO CC#CC[NH+]1CC(CNC(=O)[C@H]2CN(CC)CCO2)C1 ZINC001032197840 799593891 /nfs/dbraw/zinc/59/38/91/799593891.db2.gz XRGFCRQIKDBFFO-CQSZACIVSA-N 1 2 279.384 -0.222 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc[n+]([O-])cc1 ZINC001032264092 799601098 /nfs/dbraw/zinc/60/10/98/799601098.db2.gz RDWYCYSRSMWYDS-STQMWFEESA-N 1 2 257.293 -0.148 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc[n+]([O-])cc1 ZINC001032264092 799601099 /nfs/dbraw/zinc/60/10/99/799601099.db2.gz RDWYCYSRSMWYDS-STQMWFEESA-N 1 2 257.293 -0.148 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)CCc1nnc[nH]1 ZINC001032341544 799614698 /nfs/dbraw/zinc/61/46/98/799614698.db2.gz ZJKFJMHUCBNFRE-QWRGUYRKSA-N 1 2 259.313 -0.344 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)CCc1nnc[nH]1 ZINC001032341544 799614701 /nfs/dbraw/zinc/61/47/01/799614701.db2.gz ZJKFJMHUCBNFRE-QWRGUYRKSA-N 1 2 259.313 -0.344 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](C)n1cncn1 ZINC001032363861 799616580 /nfs/dbraw/zinc/61/65/80/799616580.db2.gz SIDFDUDZWVQKKS-WOPDTQHZSA-N 1 2 259.313 -0.243 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](C)n1cncn1 ZINC001032363861 799616582 /nfs/dbraw/zinc/61/65/82/799616582.db2.gz SIDFDUDZWVQKKS-WOPDTQHZSA-N 1 2 259.313 -0.243 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1COCCN1C ZINC001032364917 799617516 /nfs/dbraw/zinc/61/75/16/799617516.db2.gz HHQDCYATBKAGHL-RWMBFGLXSA-N 1 2 263.341 -0.765 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1COCCN1C ZINC001032364917 799617519 /nfs/dbraw/zinc/61/75/19/799617519.db2.gz HHQDCYATBKAGHL-RWMBFGLXSA-N 1 2 263.341 -0.765 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn(CCOC)nn1 ZINC001032400215 799624815 /nfs/dbraw/zinc/62/48/15/799624815.db2.gz YGDVXKRNKDMLTM-RYUDHWBXSA-N 1 2 289.339 -0.544 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn(CCOC)nn1 ZINC001032400215 799624817 /nfs/dbraw/zinc/62/48/17/799624817.db2.gz YGDVXKRNKDMLTM-RYUDHWBXSA-N 1 2 289.339 -0.544 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC(=O)N(C)C1 ZINC001032433330 799627051 /nfs/dbraw/zinc/62/70/51/799627051.db2.gz MXFPHRSBNHPRAM-SRVKXCTJSA-N 1 2 261.325 -0.617 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC(=O)N(C)C1 ZINC001032433330 799627055 /nfs/dbraw/zinc/62/70/55/799627055.db2.gz MXFPHRSBNHPRAM-SRVKXCTJSA-N 1 2 261.325 -0.617 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@@H]1CCC(=O)NC1 ZINC001032441380 799627554 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C=CC[N@H+]1CCO[C@@H](CNC(=O)c2c[nH]c(=O)n2C)C1 ZINC001035469165 799925033 /nfs/dbraw/zinc/92/50/33/799925033.db2.gz COIIBTYRAUHYKG-JTQLQIEISA-N 1 2 280.328 -0.258 20 30 CBEDLO C=CC[N@@H+]1CCO[C@H](CNC(=O)[C@H]2CCC(=O)N2C)C1 ZINC001035480035 799930950 /nfs/dbraw/zinc/93/09/50/799930950.db2.gz DAVAPKCAZYFFAO-VXGBXAGGSA-N 1 2 281.356 -0.390 20 30 CBEDLO C=CC[N@H+]1CCO[C@H](CNC(=O)[C@H]2CCC(=O)N2C)C1 ZINC001035480035 799930962 /nfs/dbraw/zinc/93/09/62/799930962.db2.gz DAVAPKCAZYFFAO-VXGBXAGGSA-N 1 2 281.356 -0.390 20 30 CBEDLO C=C(C)C[N@@H+]1CCO[C@@H](CNC(=O)[C@H]2CCN(C)C2=O)C1 ZINC001035480549 799931807 /nfs/dbraw/zinc/93/18/07/799931807.db2.gz XUAFXKZLBYICNR-QWHCGFSZSA-N 1 2 295.383 -0.142 20 30 CBEDLO C=C(C)C[N@H+]1CCO[C@@H](CNC(=O)[C@H]2CCN(C)C2=O)C1 ZINC001035480549 799931811 /nfs/dbraw/zinc/93/18/11/799931811.db2.gz XUAFXKZLBYICNR-QWHCGFSZSA-N 1 2 295.383 -0.142 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)c2cc(C(N)=O)c[nH]2)C1 ZINC001035559704 799943594 /nfs/dbraw/zinc/94/35/94/799943594.db2.gz KQPOLRNYXHJLNE-NSHDSACASA-N 1 2 292.339 -0.270 20 30 CBEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)c2cc(C(N)=O)c[nH]2)C1 ZINC001035559704 799943610 /nfs/dbraw/zinc/94/36/10/799943610.db2.gz KQPOLRNYXHJLNE-NSHDSACASA-N 1 2 292.339 -0.270 20 30 CBEDLO C#CCC[N@@H+]1CCO[C@@H](CNC(=O)c2ncccn2)C1 ZINC001035558641 799943925 /nfs/dbraw/zinc/94/39/25/799943925.db2.gz ZFIJMJQSNGDXDZ-LBPRGKRZSA-N 1 2 274.324 -0.070 20 30 CBEDLO C#CCC[N@H+]1CCO[C@@H](CNC(=O)c2ncccn2)C1 ZINC001035558641 799943933 /nfs/dbraw/zinc/94/39/33/799943933.db2.gz ZFIJMJQSNGDXDZ-LBPRGKRZSA-N 1 2 274.324 -0.070 20 30 CBEDLO C#Cc1ccc(C(=O)NC[C@@H]2C[N@H+](CCO)CCO2)nc1 ZINC001035587386 799948064 /nfs/dbraw/zinc/94/80/64/799948064.db2.gz YMMKNZUUICMKTN-CYBMUJFWSA-N 1 2 289.335 -0.514 20 30 CBEDLO C#Cc1ccc(C(=O)NC[C@@H]2C[N@@H+](CCO)CCO2)nc1 ZINC001035587386 799948072 /nfs/dbraw/zinc/94/80/72/799948072.db2.gz YMMKNZUUICMKTN-CYBMUJFWSA-N 1 2 289.335 -0.514 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)[C@@H]2CCC(=O)N2)C1 ZINC001035585558 799949507 /nfs/dbraw/zinc/94/95/07/799949507.db2.gz KGIRDSPHKQVYBV-QWRGUYRKSA-N 1 2 267.329 -0.732 20 30 CBEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)[C@@H]2CCC(=O)N2)C1 ZINC001035585558 799949511 /nfs/dbraw/zinc/94/95/11/799949511.db2.gz KGIRDSPHKQVYBV-QWRGUYRKSA-N 1 2 267.329 -0.732 20 30 CBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nccnc1N ZINC001038109044 800052000 /nfs/dbraw/zinc/05/20/00/800052000.db2.gz JPNGMNATJFTBSM-SNVBAGLBSA-N 1 2 259.313 -0.114 20 30 CBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1nccnc1N ZINC001038109044 800052009 /nfs/dbraw/zinc/05/20/09/800052009.db2.gz JPNGMNATJFTBSM-SNVBAGLBSA-N 1 2 259.313 -0.114 20 30 CBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1nccnc1N ZINC001038109040 800052830 /nfs/dbraw/zinc/05/28/30/800052830.db2.gz JPNGMNATJFTBSM-JTQLQIEISA-N 1 2 259.313 -0.114 20 30 CBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1nccnc1N ZINC001038109040 800052835 /nfs/dbraw/zinc/05/28/35/800052835.db2.gz JPNGMNATJFTBSM-JTQLQIEISA-N 1 2 259.313 -0.114 20 30 CBEDLO CNC(=O)[C@H](C)[N@@H+]1CC[C@H]1CNC(=O)c1c[nH]c(C#N)c1 ZINC001038175389 800069241 /nfs/dbraw/zinc/06/92/41/800069241.db2.gz OPVHNDDLTOOFIH-CABZTGNLSA-N 1 2 289.339 -0.175 20 30 CBEDLO CNC(=O)[C@H](C)[N@H+]1CC[C@H]1CNC(=O)c1c[nH]c(C#N)c1 ZINC001038175389 800069251 /nfs/dbraw/zinc/06/92/51/800069251.db2.gz OPVHNDDLTOOFIH-CABZTGNLSA-N 1 2 289.339 -0.175 20 30 CBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(=O)n(C)o1 ZINC001038196223 800075533 /nfs/dbraw/zinc/07/55/33/800075533.db2.gz XBEZWAWKTPHTSP-JTQLQIEISA-N 1 2 263.297 -0.194 20 30 CBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(=O)n(C)o1 ZINC001038196223 800075543 /nfs/dbraw/zinc/07/55/43/800075543.db2.gz XBEZWAWKTPHTSP-JTQLQIEISA-N 1 2 263.297 -0.194 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(=O)n(C)cn1 ZINC001038362180 800098701 /nfs/dbraw/zinc/09/87/01/800098701.db2.gz AOSFUBIGYUPACZ-JTQLQIEISA-N 1 2 260.297 -0.782 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(=O)n(C)cn1 ZINC001038362180 800098706 /nfs/dbraw/zinc/09/87/06/800098706.db2.gz AOSFUBIGYUPACZ-JTQLQIEISA-N 1 2 260.297 -0.782 20 30 CBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1COCCN1CC ZINC001038428882 800109418 /nfs/dbraw/zinc/10/94/18/800109418.db2.gz FSEBYFQHAMMEOV-KGLIPLIRSA-N 1 2 279.384 -0.079 20 30 CBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1COCCN1CC ZINC001038428882 800109420 /nfs/dbraw/zinc/10/94/20/800109420.db2.gz FSEBYFQHAMMEOV-KGLIPLIRSA-N 1 2 279.384 -0.079 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1COCCN1CC ZINC001038434682 800111658 /nfs/dbraw/zinc/11/16/58/800111658.db2.gz HAMCIHCBTFSNSX-STQMWFEESA-N 1 2 265.357 -0.469 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1COCCN1CC ZINC001038434682 800111662 /nfs/dbraw/zinc/11/16/62/800111662.db2.gz HAMCIHCBTFSNSX-STQMWFEESA-N 1 2 265.357 -0.469 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC001038486114 800120291 /nfs/dbraw/zinc/12/02/91/800120291.db2.gz RVTWNGSHMBEKJS-NEPJUHHUSA-N 1 2 278.356 -0.399 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC001038486114 800120293 /nfs/dbraw/zinc/12/02/93/800120293.db2.gz RVTWNGSHMBEKJS-NEPJUHHUSA-N 1 2 278.356 -0.399 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(OC)n(C)n1 ZINC001038494941 800120493 /nfs/dbraw/zinc/12/04/93/800120493.db2.gz AQYRAMFBZUPNHB-SNVBAGLBSA-N 1 2 262.313 -0.134 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(OC)n(C)n1 ZINC001038494941 800120497 /nfs/dbraw/zinc/12/04/97/800120497.db2.gz AQYRAMFBZUPNHB-SNVBAGLBSA-N 1 2 262.313 -0.134 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccn(CCOC)n1 ZINC001038499597 800122427 /nfs/dbraw/zinc/12/24/27/800122427.db2.gz DHWGAAPXMXTLSG-GFCCVEGCSA-N 1 2 276.340 -0.033 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccn(CCOC)n1 ZINC001038499597 800122432 /nfs/dbraw/zinc/12/24/32/800122432.db2.gz DHWGAAPXMXTLSG-GFCCVEGCSA-N 1 2 276.340 -0.033 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1coc(C(N)=O)c1 ZINC001038550424 800125742 /nfs/dbraw/zinc/12/57/42/800125742.db2.gz DKIVXEPHUWLQNM-SNVBAGLBSA-N 1 2 261.281 -0.184 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1coc(C(N)=O)c1 ZINC001038550424 800125747 /nfs/dbraw/zinc/12/57/47/800125747.db2.gz DKIVXEPHUWLQNM-SNVBAGLBSA-N 1 2 261.281 -0.184 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(-n2cnnn2)cn1 ZINC001038556507 800127697 /nfs/dbraw/zinc/12/76/97/800127697.db2.gz WPTDRVKTMJCWIO-LLVKDONJSA-N 1 2 297.322 -0.505 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(-n2cnnn2)cn1 ZINC001038556507 800127701 /nfs/dbraw/zinc/12/77/01/800127701.db2.gz WPTDRVKTMJCWIO-LLVKDONJSA-N 1 2 297.322 -0.505 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccnc2c1nnn2C ZINC001038639627 801230206 /nfs/dbraw/zinc/23/02/06/801230206.db2.gz SOPIAFNJCAAPBU-SNVBAGLBSA-N 1 2 284.323 -0.199 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnc2c1nnn2C ZINC001038639627 801230210 /nfs/dbraw/zinc/23/02/10/801230210.db2.gz SOPIAFNJCAAPBU-SNVBAGLBSA-N 1 2 284.323 -0.199 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCc2nnn(C)c2C1 ZINC001038644253 801230461 /nfs/dbraw/zinc/23/04/61/801230461.db2.gz JYGUHSBZBHGZCD-VXGBXAGGSA-N 1 2 287.367 -0.256 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCc2nnn(C)c2C1 ZINC001038644253 801230464 /nfs/dbraw/zinc/23/04/64/801230464.db2.gz JYGUHSBZBHGZCD-VXGBXAGGSA-N 1 2 287.367 -0.256 20 30 CBEDLO C#CCC[N@H+]1CC[C@H]1CNC(=O)C1=NC(=O)N(C)C1 ZINC001038656463 801234101 /nfs/dbraw/zinc/23/41/01/801234101.db2.gz DRJXVXSBHKGGBE-JTQLQIEISA-N 1 2 262.313 -0.047 20 30 CBEDLO C#CCC[N@@H+]1CC[C@H]1CNC(=O)C1=NC(=O)N(C)C1 ZINC001038656463 801234105 /nfs/dbraw/zinc/23/41/05/801234105.db2.gz DRJXVXSBHKGGBE-JTQLQIEISA-N 1 2 262.313 -0.047 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCCCC(=O)N1 ZINC001038701556 801239674 /nfs/dbraw/zinc/23/96/74/801239674.db2.gz KMIJDUDVALRXRZ-NWDGAFQWSA-N 1 2 263.341 -0.131 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCCCC(=O)N1 ZINC001038701556 801239679 /nfs/dbraw/zinc/23/96/79/801239679.db2.gz KMIJDUDVALRXRZ-NWDGAFQWSA-N 1 2 263.341 -0.131 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)c(C(N)=O)cn1 ZINC001038725912 801243734 /nfs/dbraw/zinc/24/37/34/801243734.db2.gz UOFYVNWNKARXNL-NSHDSACASA-N 1 2 286.335 -0.074 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)c(C(N)=O)cn1 ZINC001038725912 801243738 /nfs/dbraw/zinc/24/37/38/801243738.db2.gz UOFYVNWNKARXNL-NSHDSACASA-N 1 2 286.335 -0.074 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(OC)nn1 ZINC001038880738 801264551 /nfs/dbraw/zinc/26/45/51/801264551.db2.gz JQIHHZMYQRIKSP-JTQLQIEISA-N 1 2 260.297 -0.078 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(OC)nn1 ZINC001038880738 801264556 /nfs/dbraw/zinc/26/45/56/801264556.db2.gz JQIHHZMYQRIKSP-JTQLQIEISA-N 1 2 260.297 -0.078 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(OC)nn1 ZINC001038880739 801264677 /nfs/dbraw/zinc/26/46/77/801264677.db2.gz JQIHHZMYQRIKSP-SNVBAGLBSA-N 1 2 260.297 -0.078 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(OC)nn1 ZINC001038880739 801264682 /nfs/dbraw/zinc/26/46/82/801264682.db2.gz JQIHHZMYQRIKSP-SNVBAGLBSA-N 1 2 260.297 -0.078 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnn(CCOC)c1 ZINC001038969883 801271122 /nfs/dbraw/zinc/27/11/22/801271122.db2.gz GDFUACXOZHGGGJ-CYBMUJFWSA-N 1 2 276.340 -0.033 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(CCOC)c1 ZINC001038969883 801271125 /nfs/dbraw/zinc/27/11/25/801271125.db2.gz GDFUACXOZHGGGJ-CYBMUJFWSA-N 1 2 276.340 -0.033 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CN(C(C)=O)CCO1 ZINC001038972224 801272634 /nfs/dbraw/zinc/27/26/34/801272634.db2.gz LQESIOCPUQNOPU-QWHCGFSZSA-N 1 2 279.340 -0.943 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CN(C(C)=O)CCO1 ZINC001038972224 801272638 /nfs/dbraw/zinc/27/26/38/801272638.db2.gz LQESIOCPUQNOPU-QWHCGFSZSA-N 1 2 279.340 -0.943 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccc(C(=O)NC)n1 ZINC001038978150 801273742 /nfs/dbraw/zinc/27/37/42/801273742.db2.gz BGMCNKZLGJMPMJ-LLVKDONJSA-N 1 2 286.335 -0.122 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccc(C(=O)NC)n1 ZINC001038978150 801273744 /nfs/dbraw/zinc/27/37/44/801273744.db2.gz BGMCNKZLGJMPMJ-LLVKDONJSA-N 1 2 286.335 -0.122 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1c[nH]c(C(N)=O)c1 ZINC001039013499 801277554 /nfs/dbraw/zinc/27/75/54/801277554.db2.gz BMQWKXFGFHGPRK-JTQLQIEISA-N 1 2 260.297 -0.449 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1c[nH]c(C(N)=O)c1 ZINC001039013499 801277556 /nfs/dbraw/zinc/27/75/56/801277556.db2.gz BMQWKXFGFHGPRK-JTQLQIEISA-N 1 2 260.297 -0.449 20 30 CBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1c[nH]c(C(N)=O)c1 ZINC001039022616 801280083 /nfs/dbraw/zinc/28/00/83/801280083.db2.gz VFYPWXWLUAYWLY-NSHDSACASA-N 1 2 274.324 -0.059 20 30 CBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1c[nH]c(C(N)=O)c1 ZINC001039022616 801280088 /nfs/dbraw/zinc/28/00/88/801280088.db2.gz VFYPWXWLUAYWLY-NSHDSACASA-N 1 2 274.324 -0.059 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C(N)=O)nc1 ZINC001039072815 801285753 /nfs/dbraw/zinc/28/57/53/801285753.db2.gz IUGKHXOGJYCJDR-LLVKDONJSA-N 1 2 272.308 -0.382 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(C(N)=O)nc1 ZINC001039072815 801285755 /nfs/dbraw/zinc/28/57/55/801285755.db2.gz IUGKHXOGJYCJDR-LLVKDONJSA-N 1 2 272.308 -0.382 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCN1C(C)=O ZINC001039058573 801286390 /nfs/dbraw/zinc/28/63/90/801286390.db2.gz AXRIQAXGVQNTPW-CHWSQXEVSA-N 1 2 263.341 -0.179 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCN1C(C)=O ZINC001039058573 801286395 /nfs/dbraw/zinc/28/63/95/801286395.db2.gz AXRIQAXGVQNTPW-CHWSQXEVSA-N 1 2 263.341 -0.179 20 30 CBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NC[C@]1(O)CCN(C(C)=O)C1 ZINC001040183551 801311334 /nfs/dbraw/zinc/31/13/34/801311334.db2.gz CIHMPVAMSKFZKT-DZGCQCFKSA-N 1 2 293.367 -0.817 20 30 CBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@]1(O)CCN(C(C)=O)C1 ZINC001040183551 801311339 /nfs/dbraw/zinc/31/13/39/801311339.db2.gz CIHMPVAMSKFZKT-DZGCQCFKSA-N 1 2 293.367 -0.817 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cn(CCOC)nn2)C1 ZINC001042712247 801511712 /nfs/dbraw/zinc/51/17/12/801511712.db2.gz 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299.338 -0.189 20 30 CBEDLO C=CC[NH+]1CC(n2cc(CNC(=O)c3cn[nH]c3)nn2)C1 ZINC001094277395 810709182 /nfs/dbraw/zinc/70/91/82/810709182.db2.gz GXJPSHCUZWGBEE-UHFFFAOYSA-N 1 2 287.327 -0.026 20 30 CBEDLO N#Cc1nccc(NCCCNC(=O)Cn2cc[nH+]c2)n1 ZINC001094471147 810717566 /nfs/dbraw/zinc/71/75/66/810717566.db2.gz BPBYHQPIKBCIBL-UHFFFAOYSA-N 1 2 285.311 -0.415 20 30 CBEDLO C=CC[NH+]1CC(N2C[C@H](NC(=O)[C@@H]3CCOC3)CC2=O)C1 ZINC001094710437 810726671 /nfs/dbraw/zinc/72/66/71/810726671.db2.gz UELDURDKOHWTLL-VXGBXAGGSA-N 1 2 293.367 -0.390 20 30 CBEDLO C=CC[NH+]1CC(N2C[C@@H](NC(=O)c3cnco3)CC2=O)C1 ZINC001094767692 810730568 /nfs/dbraw/zinc/73/05/68/810730568.db2.gz GTPRCNGGHWVPGP-JTQLQIEISA-N 1 2 290.323 -0.125 20 30 CBEDLO C=CC[NH+]1CC(N2C[C@H](NC(=O)c3cnco3)CC2=O)C1 ZINC001094767693 810731357 /nfs/dbraw/zinc/73/13/57/810731357.db2.gz GTPRCNGGHWVPGP-SNVBAGLBSA-N 1 2 290.323 -0.125 20 30 CBEDLO N#C[C@H](NC(=O)c1ccc2[nH+]c(N)[nH]c2c1)C(N)=O ZINC001156979476 815395001 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CBEDLO C=CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)C=C(C)C)[C@@H](O)C1 ZINC001099656592 810898597 /nfs/dbraw/zinc/89/85/97/810898597.db2.gz HMTOBXIICDTGMU-STQMWFEESA-N 1 2 295.383 -0.194 20 30 CBEDLO C=CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)C=C(C)C)[C@@H](O)C1 ZINC001099656590 810898654 /nfs/dbraw/zinc/89/86/54/810898654.db2.gz HMTOBXIICDTGMU-OLZOCXBDSA-N 1 2 295.383 -0.194 20 30 CBEDLO C=CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)C=C(C)C)[C@@H](O)C1 ZINC001099656590 810898659 /nfs/dbraw/zinc/89/86/59/810898659.db2.gz HMTOBXIICDTGMU-OLZOCXBDSA-N 1 2 295.383 -0.194 20 30 CBEDLO CCCCC(=O)N[C@H]1CC[N@H+](CC(=O)NCC#N)C[C@@H]1O ZINC001099681824 810905897 /nfs/dbraw/zinc/90/58/97/810905897.db2.gz WMALFIVNSLBDSG-RYUDHWBXSA-N 1 2 296.371 -0.632 20 30 CBEDLO CCCCC(=O)N[C@H]1CC[N@@H+](CC(=O)NCC#N)C[C@@H]1O ZINC001099681824 810905901 /nfs/dbraw/zinc/90/59/01/810905901.db2.gz WMALFIVNSLBDSG-RYUDHWBXSA-N 1 2 296.371 -0.632 20 30 CBEDLO CC#CC[N@@H+]1CC[C@@H](NC(=O)CCc2nc[nH]n2)[C@H](O)C1 ZINC001099763750 810931328 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C=CC[NH+]1CC(N(C)C(=O)C[C@H]2CCC(=O)N2)C1 ZINC001044041939 801612284 /nfs/dbraw/zinc/61/22/84/801612284.db2.gz PFEJHHKQTZMSPT-SNVBAGLBSA-N 1 2 251.330 -0.016 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)Cn2nc(C)n(C)c2=O)C1 ZINC001044246004 801632369 /nfs/dbraw/zinc/63/23/69/801632369.db2.gz HAJQXUITAZTYTN-UHFFFAOYSA-N 1 2 279.344 -0.781 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@H]2CN(C(C)=O)CCO2)C1 ZINC001044248825 801633135 /nfs/dbraw/zinc/63/31/35/801633135.db2.gz QXVQSHJODMHTII-CQSZACIVSA-N 1 2 293.367 -0.600 20 30 CBEDLO N#CCN1CC[C@@H]([NH+]2CCN(C(=O)[C@H]3CCOC3)CC2)C1 ZINC001046007860 801719532 /nfs/dbraw/zinc/71/95/32/801719532.db2.gz LDOYQDDUMQQRLU-UONOGXRCSA-N 1 2 292.383 -0.235 20 30 CBEDLO C#Cc1ccc(C(=O)N[C@]2(C)CC[N@H+](CC(N)=O)C2)nc1 ZINC001046781681 801794161 /nfs/dbraw/zinc/79/41/61/801794161.db2.gz MEJZGPCOAZIISQ-OAHLLOKOSA-N 1 2 286.335 -0.258 20 30 CBEDLO C#Cc1ccc(C(=O)N[C@]2(C)CC[N@@H+](CC(N)=O)C2)nc1 ZINC001046781681 801794169 /nfs/dbraw/zinc/79/41/69/801794169.db2.gz 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288.351 -0.351 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnc3nccn3c2)C1 ZINC001047457369 801876376 /nfs/dbraw/zinc/87/63/76/801876376.db2.gz SPGNYYOEPOXABK-STQMWFEESA-N 1 2 299.334 -0.520 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnc3nccn3c2)C1 ZINC001047457369 801876381 /nfs/dbraw/zinc/87/63/81/801876381.db2.gz SPGNYYOEPOXABK-STQMWFEESA-N 1 2 299.334 -0.520 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(OC)n(C)n2)C1 ZINC001047452855 801876595 /nfs/dbraw/zinc/87/65/95/801876595.db2.gz XXVPFZGCQGVIME-RYUDHWBXSA-N 1 2 292.339 -0.821 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(OC)n(C)n2)C1 ZINC001047452855 801876601 /nfs/dbraw/zinc/87/66/01/801876601.db2.gz XXVPFZGCQGVIME-RYUDHWBXSA-N 1 2 292.339 -0.821 20 30 CBEDLO C=C1CC(C)(C(=O)N(C)[C@H]2C[N@H+]([C@@H](C)C(N)=O)C[C@@H]2O)C1 ZINC001047519200 801892478 /nfs/dbraw/zinc/89/24/78/801892478.db2.gz AIYANRCMMRSXCJ-SRVKXCTJSA-N 1 2 295.383 -0.280 20 30 CBEDLO C=C1CC(C)(C(=O)N(C)[C@H]2C[N@@H+]([C@@H](C)C(N)=O)C[C@@H]2O)C1 ZINC001047519200 801892485 /nfs/dbraw/zinc/89/24/85/801892485.db2.gz AIYANRCMMRSXCJ-SRVKXCTJSA-N 1 2 295.383 -0.280 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cccnn2)C1 ZINC001047574141 801902267 /nfs/dbraw/zinc/90/22/67/801902267.db2.gz DINZIBYDGZLASH-RYUDHWBXSA-N 1 2 260.297 -0.773 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cccnn2)C1 ZINC001047574141 801902271 /nfs/dbraw/zinc/90/22/71/801902271.db2.gz DINZIBYDGZLASH-RYUDHWBXSA-N 1 2 260.297 -0.773 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2coc(COC)n2)C1 ZINC001047581560 801904619 /nfs/dbraw/zinc/90/46/19/801904619.db2.gz FDLHIOBKKJDQKO-RYUDHWBXSA-N 1 2 293.323 -0.429 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2coc(COC)n2)C1 ZINC001047581560 801904623 /nfs/dbraw/zinc/90/46/23/801904623.db2.gz FDLHIOBKKJDQKO-RYUDHWBXSA-N 1 2 293.323 -0.429 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccc(C#C)cn2)C1 ZINC001047599722 801909608 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ZINC001050007169 802049586 /nfs/dbraw/zinc/04/95/86/802049586.db2.gz ZCLVOXYYFQUMSC-MJBXVCDLSA-N 1 2 292.383 -0.237 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@@H]1CNC(=O)[C@H]1COCCO1 ZINC001050829350 802079694 /nfs/dbraw/zinc/07/96/94/802079694.db2.gz BCQGJMZQQIXJOC-QWHCGFSZSA-N 1 2 284.356 -0.205 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@@H]1CNC(=O)[C@H]1COCCO1 ZINC001050829350 802079702 /nfs/dbraw/zinc/07/97/02/802079702.db2.gz BCQGJMZQQIXJOC-QWHCGFSZSA-N 1 2 284.356 -0.205 20 30 CBEDLO N#CCN1CC[NH+]([C@@H]2CCN(C(=O)C(F)F)C2)CC1 ZINC001051962861 802176148 /nfs/dbraw/zinc/17/61/48/802176148.db2.gz KJLJDGQECGYMLG-SNVBAGLBSA-N 1 2 272.299 -0.006 20 30 CBEDLO C#CC[NH+]1CCN([C@@H]2CCN(C(=O)[C@@H]3CCOC3)C2)CC1 ZINC001051991646 802177128 /nfs/dbraw/zinc/17/71/28/802177128.db2.gz KDIDEZHJDMQOMV-HUUCEWRRSA-N 1 2 291.395 -0.125 20 30 CBEDLO N#CCN1CC[NH+]([C@@H]2CCN(C(=O)c3cn[nH]c3)C2)CC1 ZINC001051992033 802177202 /nfs/dbraw/zinc/17/72/02/802177202.db2.gz QSASRIBZRNDZBK-CYBMUJFWSA-N 1 2 288.355 -0.235 20 30 CBEDLO C#CC[NH+]1CCN([C@@H]2CCN(C(=O)[C@@H](C)OC)C2)CC1 ZINC001051994465 802177968 /nfs/dbraw/zinc/17/79/68/802177968.db2.gz XYIIMUJTEZQZPQ-ZIAGYGMSSA-N 1 2 279.384 -0.127 20 30 CBEDLO N#CCN1CC[NH+]([C@H]2CCN(C(=O)c3ncc[nH]3)C2)CC1 ZINC001052024372 802178962 /nfs/dbraw/zinc/17/89/62/802178962.db2.gz AJZUCGIUXAVGFS-LBPRGKRZSA-N 1 2 288.355 -0.235 20 30 CBEDLO C[C@H](C#N)C(=O)N1CC[C@H]([NH+]2CCN(CC#N)CC2)C1 ZINC001051998258 802179569 /nfs/dbraw/zinc/17/95/69/802179569.db2.gz QDEQITQIVAUHTM-OLZOCXBDSA-N 1 2 275.356 -0.112 20 30 CBEDLO C=CCC[NH+]1CC2(C1)CN(C(=O)Cn1cnnn1)CCO2 ZINC001053150171 802232066 /nfs/dbraw/zinc/23/20/66/802232066.db2.gz SKTFUIPJVXXDHP-UHFFFAOYSA-N 1 2 292.343 -0.838 20 30 CBEDLO C=CCC[NH+]1CC2(C1)CN(C(=O)c1cnnn1C)CCO2 ZINC001053242058 802242916 /nfs/dbraw/zinc/24/29/16/802242916.db2.gz VFFSRGACHMSMDO-UHFFFAOYSA-N 1 2 291.355 -0.082 20 30 CBEDLO C#CCN1CC2(C1)CN(C(=O)CCc1c[nH]c[nH+]1)CCO2 ZINC001053281655 802246445 /nfs/dbraw/zinc/24/64/45/802246445.db2.gz RBKYQJPUXRGLLS-UHFFFAOYSA-N 1 2 288.351 -0.111 20 30 CBEDLO C#CCN1CC2(C1)CN(C(=O)CCc1c[nH+]c[nH]1)CCO2 ZINC001053281655 802246448 /nfs/dbraw/zinc/24/64/48/802246448.db2.gz RBKYQJPUXRGLLS-UHFFFAOYSA-N 1 2 288.351 -0.111 20 30 CBEDLO C=CC[NH+]1CC2(C1)CC[C@H](CNC(=O)c1cn(C)nn1)O2 ZINC001053595803 802268969 /nfs/dbraw/zinc/26/89/69/802268969.db2.gz FCCPSLHZFZRLJI-LLVKDONJSA-N 1 2 291.355 -0.036 20 30 CBEDLO C=CC[NH+]1CC2(C1)CC[C@H](CNC(=O)[C@@H]1COC(=O)N1)O2 ZINC001053597416 802269939 /nfs/dbraw/zinc/26/99/39/802269939.db2.gz DRQGNCODYDITGP-MNOVXSKESA-N 1 2 295.339 -0.370 20 30 CBEDLO C=CC[NH+]1CC2(C1)CC[C@H](CNC(=O)[C@@H]1CNC(=O)N1)O2 ZINC001053656665 802272543 /nfs/dbraw/zinc/27/25/43/802272543.db2.gz YEFATXICSCTZNZ-MNOVXSKESA-N 1 2 294.355 -0.797 20 30 CBEDLO C=CC[NH+]1CC2(C1)CC[C@@H](CNC(=O)[C@@H]1CNC(=O)N1)O2 ZINC001053656668 802273590 /nfs/dbraw/zinc/27/35/90/802273590.db2.gz YEFATXICSCTZNZ-QWRGUYRKSA-N 1 2 294.355 -0.797 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)Cc1cc[nH]n1)CO2 ZINC001053764286 802288952 /nfs/dbraw/zinc/28/89/52/802288952.db2.gz MNIZSEVVRTXKBG-ZDUSSCGKSA-N 1 2 288.351 -0.065 20 30 CBEDLO C=C(C)C[NH+]1CC2(C1)C[C@H](NC(=O)c1cnnn1C)CO2 ZINC001053791114 802295241 /nfs/dbraw/zinc/29/52/41/802295241.db2.gz GDNFCDRKCPRJSS-NSHDSACASA-N 1 2 291.355 -0.036 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@@H](NC(=O)[C@H]1COC(=O)N1)CO2 ZINC001053792399 802296666 /nfs/dbraw/zinc/29/66/66/802296666.db2.gz SWGSHJFMQJRVOV-GHMZBOCLSA-N 1 2 293.323 -0.922 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)Cn1nccn1)CO2 ZINC001053815945 802299464 /nfs/dbraw/zinc/29/94/64/802299464.db2.gz ZWHKOGKCKJDVAJ-LBPRGKRZSA-N 1 2 289.339 -0.739 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)c1cn[nH]n1)CO2 ZINC001053861414 802303296 /nfs/dbraw/zinc/30/32/96/802303296.db2.gz JBGOZYVVDIHUKD-JTQLQIEISA-N 1 2 275.312 -0.599 20 30 CBEDLO C=C(C)C[NH+]1CC2(C1)C[C@H](NC(=O)[C@@H]1CCNC1=O)CO2 ZINC001053891630 802306619 /nfs/dbraw/zinc/30/66/19/802306619.db2.gz MLTKSTKQRHZUPY-NWDGAFQWSA-N 1 2 293.367 -0.342 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)[C@H]1CCNC1=O)CO2 ZINC001053892039 802307263 /nfs/dbraw/zinc/30/72/63/802307263.db2.gz QOQADNBDUKRGQJ-RYUDHWBXSA-N 1 2 291.351 -0.895 20 30 CBEDLO C=C(C)C[NH+]1CC2(C1)C[C@H](NC(=O)[C@H]1CNC(=O)N1)CO2 ZINC001053910992 802310629 /nfs/dbraw/zinc/31/06/29/802310629.db2.gz UTQAUHGLZUFKAC-WDEREUQCSA-N 1 2 294.355 -0.797 20 30 CBEDLO Cc1[nH+]c[nH]c1CC(=O)N[C@H]1COC2(CN(CC#N)C2)C1 ZINC001053993025 802320596 /nfs/dbraw/zinc/32/05/96/802320596.db2.gz FOFIAIUQLWWUNT-LLVKDONJSA-N 1 2 289.339 -0.256 20 30 CBEDLO N#Cc1ccc(N2CCN(C(=O)Cn3cc[nH+]c3)CC2)nn1 ZINC001055842093 802417054 /nfs/dbraw/zinc/41/70/54/802417054.db2.gz HCTRMMKBSJODBQ-UHFFFAOYSA-N 1 2 297.322 -0.106 20 30 CBEDLO N#Cc1nccnc1N1CCN(C(=O)Cc2[nH]cc[nH+]2)CC1 ZINC001055881591 802417535 /nfs/dbraw/zinc/41/75/35/802417535.db2.gz QGRSEEADVCSGGU-UHFFFAOYSA-N 1 2 297.322 -0.037 20 30 CBEDLO N#Cc1ccc(N2CCN(C(=O)Cc3c[nH+]c[nH]3)CC2)nn1 ZINC001056035689 802424623 /nfs/dbraw/zinc/42/46/23/802424623.db2.gz VFXDFNJQYPTOPC-UHFFFAOYSA-N 1 2 297.322 -0.037 20 30 CBEDLO C=CCCC(=O)N(CCO)CCNC(=O)Cn1cc[nH+]c1 ZINC001057174190 802496260 /nfs/dbraw/zinc/49/62/60/802496260.db2.gz UWSVPLAECZMZFX-UHFFFAOYSA-N 1 2 294.355 -0.214 20 30 CBEDLO Cc1noc(C[NH2+]CCNC(=O)CSCC#N)n1 ZINC001123787789 813273237 /nfs/dbraw/zinc/27/32/37/813273237.db2.gz VXIQKXYLZFLFGY-UHFFFAOYSA-N 1 2 269.330 -0.159 20 30 CBEDLO CCN(C(=O)[C@H](CS)NC(C)=O)C1C[NH+](C)C1 ZINC001144409489 814776129 /nfs/dbraw/zinc/77/61/29/814776129.db2.gz PRKFWWYLVRCZMQ-JTQLQIEISA-N 1 2 259.375 -0.417 20 30 CBEDLO CCCC(=O)NC[C@H]1C[N@H+](CC(=O)NCC#N)CCCO1 ZINC001149014278 814965219 /nfs/dbraw/zinc/96/52/19/814965219.db2.gz UGNPREQGLXGIDH-LBPRGKRZSA-N 1 2 296.371 -0.367 20 30 CBEDLO CCCC(=O)NC[C@H]1C[N@@H+](CC(=O)NCC#N)CCCO1 ZINC001149014278 814965224 /nfs/dbraw/zinc/96/52/24/814965224.db2.gz UGNPREQGLXGIDH-LBPRGKRZSA-N 1 2 296.371 -0.367 20 30 CBEDLO CC#CCCNC(=O)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC001321855907 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887502091 /nfs/dbraw/zinc/50/20/91/887502091.db2.gz PEGRJHXLJWUAOO-OCCSQVGLSA-N 1 2 281.356 -0.294 20 30 CBEDLO C#CCN(CC(=O)OC)C1CC[NH+](CC(=O)OC)CC1 ZINC001333466566 887651679 /nfs/dbraw/zinc/65/16/79/887651679.db2.gz FCUOTLLQIVAMOT-UHFFFAOYSA-N 1 2 282.340 -0.268 20 30 CBEDLO C[NH+]1CCC(C#N)(NC(=O)C2CN([C@H]3CCOC3)C2)CC1 ZINC001334733802 888303072 /nfs/dbraw/zinc/30/30/72/888303072.db2.gz AACASAVEFBEJJD-ZDUSSCGKSA-N 1 2 292.383 -0.189 20 30 CBEDLO C=CCn1cc(C(=O)N2CC[NH2+][C@H](c3cn[nH]c3)C2)nn1 ZINC001335076850 888401518 /nfs/dbraw/zinc/40/15/18/888401518.db2.gz YJMLNKNGLFCJHB-NSHDSACASA-N 1 2 287.327 -0.026 20 30 CBEDLO O=C(N[C@@H]1CCN(O)C1=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC001335289003 888485796 /nfs/dbraw/zinc/48/57/96/888485796.db2.gz SQVIJIBVSCFWHR-RKDXNWHRSA-N 1 2 264.285 -0.448 20 30 CBEDLO C[NH+](C)Cc1cc(C(=O)N[C@H]2CCN(O)C2=O)no1 ZINC001335289673 888486382 /nfs/dbraw/zinc/48/63/82/888486382.db2.gz YRYYYQFNEVCNGZ-QMMMGPOBSA-N 1 2 268.273 -0.544 20 30 CBEDLO 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C[C@H](C#N)C(=O)N(C)C[C@@H](O)C[N@@H+](C)Cc1cnnn1C ZINC001403901803 902904188 /nfs/dbraw/zinc/90/41/88/902904188.db2.gz UDKVLIDXKVTSOJ-PWSUYJOCSA-N 1 2 294.359 -0.774 20 30 CBEDLO C=C(Cl)C[N@H+]1CC[C@](O)(CNC(=O)c2cn(C)nn2)C1 ZINC001407360667 903581248 /nfs/dbraw/zinc/58/12/48/903581248.db2.gz XGBTWOVQOMHPNX-LBPRGKRZSA-N 1 2 299.762 -0.266 20 30 CBEDLO C=C(Cl)C[N@@H+]1CC[C@](O)(CNC(=O)c2cn(C)nn2)C1 ZINC001407360667 903581254 /nfs/dbraw/zinc/58/12/54/903581254.db2.gz XGBTWOVQOMHPNX-LBPRGKRZSA-N 1 2 299.762 -0.266 20 30 CBEDLO C[C@@H](C#N)C(=O)N1CC(NC(=O)CCc2[nH+]ccn2C)C1 ZINC001409090434 903848433 /nfs/dbraw/zinc/84/84/33/903848433.db2.gz NZCRJQUSWLQADV-JTQLQIEISA-N 1 2 289.339 -0.161 20 30 CBEDLO N#Cc1ncn(CC(=O)N[C@@H]2CCn3cc[nH+]c3C2)n1 ZINC001412047721 904432848 /nfs/dbraw/zinc/43/28/48/904432848.db2.gz UMACCXBXYUPSJM-SECBINFHSA-N 1 2 271.284 -0.523 20 30 CBEDLO C#C[C@@H]([NH2+]Cc1cn(CC(=O)OC)nn1)[C@H]1CCCO1 ZINC001462127725 914876238 /nfs/dbraw/zinc/87/62/38/914876238.db2.gz 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C#CCO[C@H](C)C(=O)NC[C@@H](C)[N@H+](C)Cc1cnnn1C ZINC001505918749 921500523 /nfs/dbraw/zinc/50/05/23/921500523.db2.gz RSQZIIZLMXUHKE-VXGBXAGGSA-N 1 2 293.371 -0.210 20 30 CBEDLO C#CCO[C@H](C)C(=O)NC[C@@H](C)[N@@H+](C)Cc1cnnn1C ZINC001505918749 921500531 /nfs/dbraw/zinc/50/05/31/921500531.db2.gz RSQZIIZLMXUHKE-VXGBXAGGSA-N 1 2 293.371 -0.210 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@H]1CCN1C(=O)Cc1[nH]cc[nH+]1 ZINC001432102359 909570460 /nfs/dbraw/zinc/57/04/60/909570460.db2.gz BYGAWBPTUSTPAX-NXEZZACHSA-N 1 2 275.312 -0.171 20 30 CBEDLO Cc1[nH+]c[nH]c1CC(=O)N1CC(NC(=O)[C@H](C)C#N)C1 ZINC001432344847 909611811 /nfs/dbraw/zinc/61/18/11/909611811.db2.gz WENWKJQVNJQIAY-MRVPVSSYSA-N 1 2 275.312 -0.253 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@@H](C)CNC(=O)Cc1c[nH+]cn1C ZINC001432989271 909669818 /nfs/dbraw/zinc/66/98/18/909669818.db2.gz OOSVJAFOHYGUGG-WDEREUQCSA-N 1 2 291.355 -0.009 20 30 CBEDLO C[C@H](C#N)C(=O)N1CC[C@@H]1CNC(=O)Cc1[nH]cc[nH+]1 ZINC001433795780 909853075 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C=CCNC(=O)C[NH+]1CC([C@@H](C)NC(=O)[C@H]2CCOC2)C1 ZINC001506597022 921590626 /nfs/dbraw/zinc/59/06/26/921590626.db2.gz YJDWJKRBLPKKIT-NEPJUHHUSA-N 1 2 295.383 -0.238 20 30 CBEDLO C=CCNC(=O)C[NH+]1CC([C@H](C)NC(=O)[C@H](C)OC)C1 ZINC001506596221 921591666 /nfs/dbraw/zinc/59/16/66/921591666.db2.gz VCOQGPOHJZAEAK-QWRGUYRKSA-N 1 2 283.372 -0.240 20 30 CBEDLO CN(C)C(=O)C[N@H+](C)CCNC(=O)c1cc(C#N)c[nH]1 ZINC001437443937 910641045 /nfs/dbraw/zinc/64/10/45/910641045.db2.gz CGZVISVKHMSHEN-UHFFFAOYSA-N 1 2 277.328 -0.364 20 30 CBEDLO CN(C)C(=O)C[N@@H+](C)CCNC(=O)c1cc(C#N)c[nH]1 ZINC001437443937 910641056 /nfs/dbraw/zinc/64/10/56/910641056.db2.gz CGZVISVKHMSHEN-UHFFFAOYSA-N 1 2 277.328 -0.364 20 30 CBEDLO C#CCCCC(=O)N[C@H](C)C1C[NH+](CC(=O)NCC#N)C1 ZINC001506618793 921594134 /nfs/dbraw/zinc/59/41/34/921594134.db2.gz MOIWSXJQRJXYRZ-GFCCVEGCSA-N 1 2 290.367 -0.134 20 30 CBEDLO C[C@@H](C#N)C(=O)NC[C@H]1CC[N@H+](Cc2ncnn2C)C1 ZINC001437706044 910729578 /nfs/dbraw/zinc/72/95/78/910729578.db2.gz VRKFHQXZJZRXRT-WDEREUQCSA-N 1 2 276.344 -0.087 20 30 CBEDLO C[C@@H](C#N)C(=O)NC[C@H]1CC[N@@H+](Cc2ncnn2C)C1 ZINC001437706044 910729589 /nfs/dbraw/zinc/72/95/89/910729589.db2.gz VRKFHQXZJZRXRT-WDEREUQCSA-N 1 2 276.344 -0.087 20 30 CBEDLO C#CCNC(=O)C[NH+]1CC([C@H](C)NC(=O)[C@H]2CC23CC3)C1 ZINC001506658229 921601476 /nfs/dbraw/zinc/60/14/76/921601476.db2.gz HJUBHHAGYAAAGN-WCQYABFASA-N 1 2 289.379 -0.028 20 30 CBEDLO CCc1nnc(C[NH2+]C[C@@H](O)CNC(=O)[C@@H](C)C#N)o1 ZINC001438982151 911035173 /nfs/dbraw/zinc/03/51/73/911035173.db2.gz JYKWRZSOBLFPCT-DTWKUNHWSA-N 1 2 281.316 -0.642 20 30 CBEDLO C[C@@H](C#N)C(=O)NCC1([NH2+][C@@H](C)c2nnnn2C)CC1 ZINC001439594289 911256333 /nfs/dbraw/zinc/25/63/33/911256333.db2.gz BFIJPRHSKPUKHG-IUCAKERBSA-N 1 2 277.332 -0.331 20 30 CBEDLO CNC(=O)NC(=O)C[N@@H+]1CC[C@](C)(NC(=O)[C@@H](C)C#N)C1 ZINC001439839703 911299943 /nfs/dbraw/zinc/29/99/43/911299943.db2.gz ZDIAMCYCUQRQPW-ZANVPECISA-N 1 2 295.343 -0.818 20 30 CBEDLO CNC(=O)NC(=O)C[N@H+]1CC[C@](C)(NC(=O)[C@@H](C)C#N)C1 ZINC001439839703 911299962 /nfs/dbraw/zinc/29/99/62/911299962.db2.gz ZDIAMCYCUQRQPW-ZANVPECISA-N 1 2 295.343 -0.818 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@@H]1CC[N@H+](CCCS(C)(=O)=O)C1 ZINC001441086783 911609798 /nfs/dbraw/zinc/60/97/98/911609798.db2.gz DFGDUZWFLGSDBM-GHMZBOCLSA-N 1 2 287.385 -0.229 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@@H]1CC[N@@H+](CCCS(C)(=O)=O)C1 ZINC001441086783 911609804 /nfs/dbraw/zinc/60/98/04/911609804.db2.gz DFGDUZWFLGSDBM-GHMZBOCLSA-N 1 2 287.385 -0.229 20 30 CBEDLO C[C@@H](C#N)C(=O)N[C@@H]1C[N@H+](CC(=O)NC(N)=O)CC1(C)C ZINC001441243728 911631722 /nfs/dbraw/zinc/63/17/22/911631722.db2.gz OXCLJLKLJQJYSC-DTWKUNHWSA-N 1 2 295.343 -0.832 20 30 CBEDLO C[C@@H](C#N)C(=O)N[C@@H]1C[N@@H+](CC(=O)NC(N)=O)CC1(C)C ZINC001441243728 911631726 /nfs/dbraw/zinc/63/17/26/911631726.db2.gz OXCLJLKLJQJYSC-DTWKUNHWSA-N 1 2 295.343 -0.832 20 30 CBEDLO COc1cc(C[NH2+][C@@H](CO)CNC(=O)[C@@H](C)C#N)on1 ZINC001441678340 911740867 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CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)NCC#N ZINC001110233335 811516609 /nfs/dbraw/zinc/51/66/09/811516609.db2.gz FPBQUHHHFNXAJE-MXWKQRLJSA-N 1 2 250.302 -0.632 20 30 CBEDLO CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)NCC#N ZINC001110233335 811516613 /nfs/dbraw/zinc/51/66/13/811516613.db2.gz FPBQUHHHFNXAJE-MXWKQRLJSA-N 1 2 250.302 -0.632 20 30 CBEDLO CNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CSCC#N)C2 ZINC001110300883 811518293 /nfs/dbraw/zinc/51/82/93/811518293.db2.gz QVNXEHBPRQJGLH-MXWKQRLJSA-N 1 2 296.396 -0.289 20 30 CBEDLO CNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CSCC#N)C2 ZINC001110300883 811518296 /nfs/dbraw/zinc/51/82/96/811518296.db2.gz QVNXEHBPRQJGLH-MXWKQRLJSA-N 1 2 296.396 -0.289 20 30 CBEDLO C#CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@@H](C)OC)C2 ZINC001110342751 811522338 /nfs/dbraw/zinc/52/23/38/811522338.db2.gz XHMAMFOEWQSTED-LPWJVIDDSA-N 1 2 293.367 -0.508 20 30 CBEDLO C#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)[C@@H](C)OC)C2 ZINC001110342751 811522343 /nfs/dbraw/zinc/52/23/43/811522343.db2.gz XHMAMFOEWQSTED-LPWJVIDDSA-N 1 2 293.367 -0.508 20 30 CBEDLO C#CCO[C@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)NC ZINC001110546116 811528475 /nfs/dbraw/zinc/52/84/75/811528475.db2.gz MXZKVSFWKMPHII-LPWJVIDDSA-N 1 2 293.367 -0.508 20 30 CBEDLO C#CCO[C@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)NC ZINC001110546116 811528477 /nfs/dbraw/zinc/52/84/77/811528477.db2.gz MXZKVSFWKMPHII-LPWJVIDDSA-N 1 2 293.367 -0.508 20 30 CBEDLO C=CCOCC[NH+]1CCN(C(=O)[C@H]2COCCO2)CC1 ZINC001112619592 811573014 /nfs/dbraw/zinc/57/30/14/811573014.db2.gz NTAUDRHNTKQCMT-CYBMUJFWSA-N 1 2 284.356 -0.251 20 30 CBEDLO C=CCOCC[NH+]1CCN(C(=O)[C@@H]2COCCO2)CC1 ZINC001112619593 811573957 /nfs/dbraw/zinc/57/39/57/811573957.db2.gz NTAUDRHNTKQCMT-ZDUSSCGKSA-N 1 2 284.356 -0.251 20 30 CBEDLO COCCOC[C@@H](O)C[NH+]1CCN(C(=O)[C@@H](C)C#N)CC1 ZINC001112710662 811588311 /nfs/dbraw/zinc/58/83/11/811588311.db2.gz FUFKOAZRFXCTAC-STQMWFEESA-N 1 2 299.371 -0.686 20 30 CBEDLO COCCOC[C@H](O)C[NH+]1CCN(C(=O)[C@@H](C)C#N)CC1 ZINC001112710661 811588668 /nfs/dbraw/zinc/58/86/68/811588668.db2.gz FUFKOAZRFXCTAC-QWHCGFSZSA-N 1 2 299.371 -0.686 20 30 CBEDLO COCCOC[C@H](O)C[NH+]1CCN(C(=O)[C@H](C)C#N)CC1 ZINC001112710659 811588884 /nfs/dbraw/zinc/58/88/84/811588884.db2.gz FUFKOAZRFXCTAC-CHWSQXEVSA-N 1 2 299.371 -0.686 20 30 CBEDLO CC#CC[NH+]1CCN(C(=O)CCCS(N)(=O)=O)CC1 ZINC001113279090 811628525 /nfs/dbraw/zinc/62/85/25/811628525.db2.gz ZMKOZETVDJPOHP-UHFFFAOYSA-N 1 2 287.385 -0.777 20 30 CBEDLO COC(=O)[C@@H]1C[N@H+](C)CCN1c1ncc(C)nc1C#N ZINC001157771409 815464454 /nfs/dbraw/zinc/46/44/54/815464454.db2.gz AJEUDKCDOMETFH-NSHDSACASA-N 1 2 275.312 -0.050 20 30 CBEDLO COC(=O)[C@@H]1C[N@@H+](C)CCN1c1ncc(C)nc1C#N ZINC001157771409 815464457 /nfs/dbraw/zinc/46/44/57/815464457.db2.gz AJEUDKCDOMETFH-NSHDSACASA-N 1 2 275.312 -0.050 20 30 CBEDLO C=CC[NH+]1CCN(C(=O)[C@@H](CCC(N)=O)NC(C)=O)CC1 ZINC001113435437 811638521 /nfs/dbraw/zinc/63/85/21/811638521.db2.gz HOYOPKBGLCPTSC-GFCCVEGCSA-N 1 2 296.371 -0.913 20 30 CBEDLO C=CCO[C@@H](C)C(=O)N1CC[NH+](CCOCCO)CC1 ZINC001113713605 811657084 /nfs/dbraw/zinc/65/70/84/811657084.db2.gz UEYUYGHTJLCOHK-ZDUSSCGKSA-N 1 2 286.372 -0.269 20 30 CBEDLO C=CCOCC(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cnon3)C[C@H]21 ZINC001114048152 811712171 /nfs/dbraw/zinc/71/21/71/811712171.db2.gz TUYGARGTPPALEM-PJXYFTJBSA-N 1 2 278.312 -0.181 20 30 CBEDLO C=CCOCC(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cnon3)C[C@H]21 ZINC001114048152 811712177 /nfs/dbraw/zinc/71/21/77/811712177.db2.gz TUYGARGTPPALEM-PJXYFTJBSA-N 1 2 278.312 -0.181 20 30 CBEDLO C[C@@H](C#N)C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cnon3)C[C@H]21 ZINC001114066777 811713492 /nfs/dbraw/zinc/71/34/92/811713492.db2.gz HYUPXDSGVBGVJQ-CPOMMVLXSA-N 1 2 261.285 -0.224 20 30 CBEDLO C[C@@H](C#N)C(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cnon3)C[C@H]21 ZINC001114066777 811713498 /nfs/dbraw/zinc/71/34/98/811713498.db2.gz HYUPXDSGVBGVJQ-CPOMMVLXSA-N 1 2 261.285 -0.224 20 30 CBEDLO CC#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CCS(C)(=O)=O ZINC001114477483 811751768 /nfs/dbraw/zinc/75/17/68/811751768.db2.gz HKEGTUXXYKXLBS-PJXYFTJBSA-N 1 2 284.381 -0.509 20 30 CBEDLO CC#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CCS(C)(=O)=O ZINC001114477483 811751770 /nfs/dbraw/zinc/75/17/70/811751770.db2.gz HKEGTUXXYKXLBS-PJXYFTJBSA-N 1 2 284.381 -0.509 20 30 CBEDLO C#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C1(S(C)(=O)=O)CCC1 ZINC001115043525 812175787 /nfs/dbraw/zinc/17/57/87/812175787.db2.gz CWLOPKMELHZYED-GDNZZTSVSA-N 1 2 296.392 -0.367 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C1(S(C)(=O)=O)CCC1 ZINC001115043525 812175789 /nfs/dbraw/zinc/17/57/89/812175789.db2.gz CWLOPKMELHZYED-GDNZZTSVSA-N 1 2 296.392 -0.367 20 30 CBEDLO C#CC[NH+]1CCC(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)CC1 ZINC001115903167 812207085 /nfs/dbraw/zinc/20/70/85/812207085.db2.gz WZDXCJDOOGQSIA-ZDUSSCGKSA-N 1 2 298.408 -0.023 20 30 CBEDLO C#CC[NH+]1CCC(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC001115903166 812207281 /nfs/dbraw/zinc/20/72/81/812207281.db2.gz WZDXCJDOOGQSIA-CYBMUJFWSA-N 1 2 298.408 -0.023 20 30 CBEDLO COC(=O)[C@@H]1C[C@@H](Nc2nc(Cl)ncc2C#N)C[NH2+]1 ZINC001158254545 815516436 /nfs/dbraw/zinc/51/64/36/815516436.db2.gz UUAVNOOPRHFPLG-SFYZADRCSA-N 1 2 281.703 -0.261 20 30 CBEDLO C=CCO[C@@H]1CCN(C(=O)C(=O)NCCn2cc[nH+]c2)C1 ZINC001116972963 812351821 /nfs/dbraw/zinc/35/18/21/812351821.db2.gz PRRZXIQKALDQEY-GFCCVEGCSA-N 1 2 292.339 -0.197 20 30 CBEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)C(=O)NCCCC#N ZINC001117053612 812357613 /nfs/dbraw/zinc/35/76/13/812357613.db2.gz DDWSDTIWGYBLRR-JTQLQIEISA-N 1 2 263.301 -0.192 20 30 CBEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)C(=O)NCCCC#N ZINC001117053613 812357716 /nfs/dbraw/zinc/35/77/16/812357716.db2.gz DDWSDTIWGYBLRR-SNVBAGLBSA-N 1 2 263.301 -0.192 20 30 CBEDLO N#CCNC(=O)CNC(=O)N1CCC(n2cc[nH+]c2)CC1 ZINC001117432596 812402764 /nfs/dbraw/zinc/40/27/64/812402764.db2.gz XAGKTSZGHRRPCR-UHFFFAOYSA-N 1 2 290.327 -0.131 20 30 CBEDLO CC[NH+]1CCN(C(=O)C(=O)N[C@@H]2CC[C@H](C#N)C2)CC1 ZINC001118116044 812472776 /nfs/dbraw/zinc/47/27/76/812472776.db2.gz NSPWAFQRLIZHPP-NWDGAFQWSA-N 1 2 278.356 -0.041 20 30 CBEDLO CC#CC[C@@H](CO)NC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC001118123166 812473501 /nfs/dbraw/zinc/47/35/01/812473501.db2.gz GENVPZLDPZYMLQ-OLZOCXBDSA-N 1 2 283.372 -0.219 20 30 CBEDLO CC#CC[C@@H](CO)NC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC001118123166 812473503 /nfs/dbraw/zinc/47/35/03/812473503.db2.gz GENVPZLDPZYMLQ-OLZOCXBDSA-N 1 2 283.372 -0.219 20 30 CBEDLO N#CCC1(O)CN(C(=O)[C@H]2CCc3[nH+]ccn3C2)C1 ZINC001118684350 812598927 /nfs/dbraw/zinc/59/89/27/812598927.db2.gz XEUKVABTLNPCOZ-JTQLQIEISA-N 1 2 260.297 -0.068 20 30 CBEDLO C#C[C@@H]1CCC[N@@H+](Cc2cc(=O)n3[nH]c(N)nc3n2)C1 ZINC001118804640 812631816 /nfs/dbraw/zinc/63/18/16/812631816.db2.gz DEUMEXIQEQEUDO-SECBINFHSA-N 1 2 272.312 -0.155 20 30 CBEDLO C#C[C@@H]1CCC[N@H+](Cc2cc(=O)n3[nH]c(N)nc3n2)C1 ZINC001118804640 812631819 /nfs/dbraw/zinc/63/18/19/812631819.db2.gz DEUMEXIQEQEUDO-SECBINFHSA-N 1 2 272.312 -0.155 20 30 CBEDLO N#Cc1ncn(CCNC(=O)/C=C\C[NH+]2CCOCC2)n1 ZINC001119034940 812694289 /nfs/dbraw/zinc/69/42/89/812694289.db2.gz BETRECMMJHTJDQ-UPHRSURJSA-N 1 2 290.327 -0.846 20 30 CBEDLO C#CC[NH+]1CCC(NC(=O)N2CCS(=O)(=O)CC2)CC1 ZINC001119608782 812832137 /nfs/dbraw/zinc/83/21/37/812832137.db2.gz GZZQVWBPOAMNAF-UHFFFAOYSA-N 1 2 299.396 -0.476 20 30 CBEDLO C#CC[NH+]1CCN(c2nnc([C@@H](C)[N+](=O)[O-])n2C)CC1 ZINC001121296989 813060569 /nfs/dbraw/zinc/06/05/69/813060569.db2.gz NIXXJEYXHXVKGU-SNVBAGLBSA-N 1 2 278.316 -0.092 20 30 CBEDLO C=CCOCC(=O)NC[C@H](CO)Nc1cc[nH+]c(C)n1 ZINC001121323704 813061819 /nfs/dbraw/zinc/06/18/19/813061819.db2.gz FHGTZGGBSBADCY-LLVKDONJSA-N 1 2 280.328 -0.123 20 30 CBEDLO C#CCOCCC(=O)NC[C@H](CO)Nc1cc[nH+]c(C)n1 ZINC001122026152 813107461 /nfs/dbraw/zinc/10/74/61/813107461.db2.gz BLKLXXVBXJYUTD-GFCCVEGCSA-N 1 2 292.339 -0.286 20 30 CBEDLO COCc1noc(C[NH2+]CCNC(=O)CSCC#N)n1 ZINC001123786996 813272216 /nfs/dbraw/zinc/27/22/16/813272216.db2.gz JZEFSZLXAZFJPR-UHFFFAOYSA-N 1 2 299.356 -0.321 20 30 CBEDLO C#CC[NH+]1CCC(C(=O)N2CC[C@H](c3nn[nH]n3)C2)CC1 ZINC001123869651 813283361 /nfs/dbraw/zinc/28/33/61/813283361.db2.gz ROCPUXKYYUBGQM-LBPRGKRZSA-N 1 2 288.355 -0.139 20 30 CBEDLO Cn1cc[nH+]c1CCC(=O)N[C@@H]1CCN(O)C1=O ZINC001123887101 813287287 /nfs/dbraw/zinc/28/72/87/813287287.db2.gz VDVNRVUGZSMYFP-MRVPVSSYSA-N 1 2 252.274 -0.541 20 30 CBEDLO CCc1nnc(C[NH2+]CCNC(=O)[C@H](C)C#N)o1 ZINC001124888358 813496585 /nfs/dbraw/zinc/49/65/85/813496585.db2.gz HRCJQGTUIPBEPJ-MRVPVSSYSA-N 1 2 251.290 -0.003 20 30 CBEDLO C[C@@H](C#N)C(=O)NCC[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC001124894751 813498674 /nfs/dbraw/zinc/49/86/74/813498674.db2.gz BAKUFJUABTVIDD-VIFPVBQESA-N 1 2 288.311 -0.612 20 30 CBEDLO C#CCCCCC(=O)NCC[NH2+]Cc1nc(=O)n(C)[nH]1 ZINC001125967293 813597634 /nfs/dbraw/zinc/59/76/34/813597634.db2.gz PRYRXJBKRTWTIK-UHFFFAOYSA-N 1 2 279.344 -0.492 20 30 CBEDLO 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/nfs/dbraw/zinc/13/08/74/828130874.db2.gz JADUSLIVWWPXCD-UHFFFAOYSA-N 1 2 290.367 -0.151 20 30 CBEDLO C=CCOCC(=O)NC[C@H]1CC[N@H+]1[C@@H](CC)C(N)=O ZINC001276811320 828160901 /nfs/dbraw/zinc/16/09/01/828160901.db2.gz VKKJCCCCLQNNJJ-MNOVXSKESA-N 1 2 269.345 -0.357 20 30 CBEDLO C=CCOCC(=O)NC[C@H]1CC[N@@H+]1[C@@H](CC)C(N)=O ZINC001276811320 828160907 /nfs/dbraw/zinc/16/09/07/828160907.db2.gz VKKJCCCCLQNNJJ-MNOVXSKESA-N 1 2 269.345 -0.357 20 30 CBEDLO COCC#CC[N@@H+]1CC[C@H]1CNC(=O)CC1OCCCO1 ZINC001276833820 828161836 /nfs/dbraw/zinc/16/18/36/828161836.db2.gz GOYLHMMOSXZVRW-ZDUSSCGKSA-N 1 2 296.367 -0.020 20 30 CBEDLO COCC#CC[N@H+]1CC[C@H]1CNC(=O)CC1OCCCO1 ZINC001276833820 828161840 /nfs/dbraw/zinc/16/18/40/828161840.db2.gz GOYLHMMOSXZVRW-ZDUSSCGKSA-N 1 2 296.367 -0.020 20 30 CBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)C1(C(=O)NC)CC1 ZINC001276942429 828167122 /nfs/dbraw/zinc/16/71/22/828167122.db2.gz XAMMSNSGRZYCTF-NSHDSACASA-N 1 2 263.341 -0.274 20 30 CBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)C1(C(=O)NC)CC1 ZINC001276942429 828167126 /nfs/dbraw/zinc/16/71/26/828167126.db2.gz XAMMSNSGRZYCTF-NSHDSACASA-N 1 2 263.341 -0.274 20 30 CBEDLO C[C@H]([NH2+]C1(CNC(=O)C#CC2CC2)CC1)c1nnnn1C ZINC001277055129 828174354 /nfs/dbraw/zinc/17/43/54/828174354.db2.gz NNHPWWRNMRMGOO-JTQLQIEISA-N 1 2 288.355 -0.077 20 30 CBEDLO C[C@@H](C#N)C(=O)N(C)C1C[NH+](CCOCCO)C1 ZINC001277570274 828195207 /nfs/dbraw/zinc/19/52/07/828195207.db2.gz CAMQDICLTBPYMQ-JTQLQIEISA-N 1 2 255.318 -0.702 20 30 CBEDLO CN(C(=O)c1cc(C#N)c[nH]1)C1C[NH+](CCOCCO)C1 ZINC001277575266 828196114 /nfs/dbraw/zinc/19/61/14/828196114.db2.gz IZTZFSFPMBNWSE-UHFFFAOYSA-N 1 2 292.339 -0.349 20 30 CBEDLO C=CCOCC[NH+]1CC(N(C)C(=O)c2nnn(C)n2)C1 ZINC001277645121 828201290 /nfs/dbraw/zinc/20/12/90/828201290.db2.gz RNRJRNYJOHYXCA-UHFFFAOYSA-N 1 2 280.332 -0.831 20 30 CBEDLO CN(C)S(=O)(=O)N1CC2(C1)C[NH+](CCCC#N)C2 ZINC001277944862 828221309 /nfs/dbraw/zinc/22/13/09/828221309.db2.gz CQCSIPRBTCCBCY-UHFFFAOYSA-N 1 2 272.374 -0.286 20 30 CBEDLO C=CCCC(=O)NC[C@@H](CO)[NH2+][C@H](C)c1nnnn1C ZINC001278054614 828239346 /nfs/dbraw/zinc/23/93/46/828239346.db2.gz UUEKSYKXUFNFAF-ZJUUUORDSA-N 1 2 282.348 -0.696 20 30 CBEDLO Cc1[nH+]c[nH]c1CC(=O)N(C)C[C@H](O)CNCC#N ZINC001278826306 828293863 /nfs/dbraw/zinc/29/38/63/828293863.db2.gz CPFPHRAPECSQRJ-SNVBAGLBSA-N 1 2 265.317 -0.807 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)[C@]23C[C@H]2COC3)C1 ZINC001278868118 828302107 /nfs/dbraw/zinc/30/21/07/828302107.db2.gz NVGRCGDWWWBRHM-FZMZJTMJSA-N 1 2 264.325 -0.791 20 30 CBEDLO C[C@@H](O)C[NH+]1CC(O)(CNC(=O)C#CC(C)(C)C)C1 ZINC001278863416 828302287 /nfs/dbraw/zinc/30/22/87/828302287.db2.gz LZRLUZSWBPJQHZ-LLVKDONJSA-N 1 2 268.357 -0.420 20 30 CBEDLO CC(C)N(CC[N@H+](C)CC(=O)NCC#N)C(=O)[C@@H](C)C#N ZINC001278898824 828307981 /nfs/dbraw/zinc/30/79/81/828307981.db2.gz BIVIEWFKTFRHCL-LBPRGKRZSA-N 1 2 293.371 -0.045 20 30 CBEDLO CC(C)N(CC[N@@H+](C)CC(=O)NCC#N)C(=O)[C@@H](C)C#N ZINC001278898824 828307992 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C#CC[NH2+][C@@H](CO)CNC(=O)c1[nH]nc2c1CCC2 ZINC001331738464 886946409 /nfs/dbraw/zinc/94/64/09/886946409.db2.gz BRFARGZJEHSHCY-SECBINFHSA-N 1 2 262.313 -0.788 20 30 CBEDLO CN(CC#N)C[C@H](O)CN(C)C(=O)Cc1[nH]cc[nH+]1 ZINC001332664908 887397412 /nfs/dbraw/zinc/39/74/12/887397412.db2.gz NWEWSDJXIBJMGT-JTQLQIEISA-N 1 2 265.317 -0.773 20 30 CBEDLO C=CC[C@H]1NC(=O)N(C[C@@H]2CN(C)CC[N@@H+]2C)C1=O ZINC001334369229 887937901 /nfs/dbraw/zinc/93/79/01/887937901.db2.gz BBAYNWILAPRVRM-WDEREUQCSA-N 1 2 266.345 -0.271 20 30 CBEDLO C=CC[C@H]1NC(=O)N(C[C@@H]2CN(C)CC[N@H+]2C)C1=O ZINC001334369229 887937908 /nfs/dbraw/zinc/93/79/08/887937908.db2.gz BBAYNWILAPRVRM-WDEREUQCSA-N 1 2 266.345 -0.271 20 30 CBEDLO C/C(=C/C(=O)NCC(=O)NCC#N)C[NH+]1CCOCC1 ZINC001334935324 888363415 /nfs/dbraw/zinc/36/34/15/888363415.db2.gz MONJVMQHGHAOFM-FLIBITNWSA-N 1 2 280.328 -0.979 20 30 CBEDLO C=C(Cl)C[N@@H+](C)CCN(C)C(=O)Cn1cnnn1 ZINC001444946918 912523211 /nfs/dbraw/zinc/52/32/11/912523211.db2.gz IBYJFTNZGIUPLQ-UHFFFAOYSA-N 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C#CC[N@H+](C)[C@@H](C)CNC(=O)CCS(C)(=O)=O ZINC001329474173 886087503 /nfs/dbraw/zinc/08/75/03/886087503.db2.gz IMAIYXQVKLUROZ-JTQLQIEISA-N 1 2 260.359 -0.509 20 30 CBEDLO C#CCC[NH+]1CC(CCO)(NC(=O)Cc2ccon2)C1 ZINC001329641894 886156995 /nfs/dbraw/zinc/15/69/95/886156995.db2.gz NFBQMXQHVXZMPR-UHFFFAOYSA-N 1 2 277.324 -0.207 20 30 CBEDLO C#CCC[NH+]1CC(CCO)(NC(=O)[C@@H](C)n2cncn2)C1 ZINC001329651114 886161291 /nfs/dbraw/zinc/16/12/91/886161291.db2.gz BOKQSEMLDRFDKV-GFCCVEGCSA-N 1 2 291.355 -0.585 20 30 CBEDLO C#CCC[NH+]1CC(CCO)(NC(=O)[C@H]2C[C@@]23CCOC3)C1 ZINC001329707581 886182091 /nfs/dbraw/zinc/18/20/91/886182091.db2.gz LQUMJZLSOPGLPZ-UKRRQHHQSA-N 1 2 292.379 -0.011 20 30 CBEDLO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC1(CCO)C[NH+](CCO)C1 ZINC001329704326 886182521 /nfs/dbraw/zinc/18/25/21/886182521.db2.gz BQJQCALKBPIDQJ-STQMWFEESA-N 1 2 298.383 -0.487 20 30 CBEDLO C#CCC[NH+]1CC(CCO)(NC(=O)[C@H]2C[C@]23CCOC3)C1 ZINC001329707580 886182847 /nfs/dbraw/zinc/18/28/47/886182847.db2.gz 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O=C(N[C@H]1CCN(O)C1=O)[C@@H]1CCn2c[nH+]cc2C1 ZINC001333969778 887823457 /nfs/dbraw/zinc/82/34/57/887823457.db2.gz QCUWXPWUANDCSY-SCZZXKLOSA-N 1 2 264.285 -0.448 20 30 CBEDLO C[NH+](C)Cc1cc(C(=O)N[C@@H]2CCN(O)C2=O)no1 ZINC001335289671 888486492 /nfs/dbraw/zinc/48/64/92/888486492.db2.gz YRYYYQFNEVCNGZ-MRVPVSSYSA-N 1 2 268.273 -0.544 20 30 CBEDLO O=C(N[C@@H]1CCN(O)C1=O)[C@H]1CCn2cc[nH+]c2C1 ZINC001335288999 888486533 /nfs/dbraw/zinc/48/65/33/888486533.db2.gz SQVIJIBVSCFWHR-DTWKUNHWSA-N 1 2 264.285 -0.448 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@@H](C)C1C[NH+](Cc2cnnn2C)C1 ZINC001448282522 913268444 /nfs/dbraw/zinc/26/84/44/913268444.db2.gz LLVZNIWPYDALBG-ZJUUUORDSA-N 1 2 276.344 -0.089 20 30 CBEDLO C[C@@H](NC[C@H](O)C[N@H+](C)CCC#N)c1ncon1 ZINC001336811063 888891609 /nfs/dbraw/zinc/89/16/09/888891609.db2.gz MFGFNCDOTMGSQR-ZJUUUORDSA-N 1 2 253.306 -0.073 20 30 CBEDLO C[C@@H](NC[C@H](O)C[N@@H+](C)CCC#N)c1ncon1 ZINC001336811063 888891618 /nfs/dbraw/zinc/89/16/18/888891618.db2.gz 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CBEDLO COCC#CC[N@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000677132696 544968138 /nfs/dbraw/zinc/96/81/38/544968138.db2.gz NDWOACAJJYCGOF-UHFFFAOYSA-N 1 2 260.359 -0.397 20 30 CBEDLO C=CCOCCCNC(=O)CN1CC[NH2+]CC1=O ZINC000659357879 420413900 /nfs/dbraw/zinc/41/39/00/420413900.db2.gz BKRHBNZKHFBZDI-UHFFFAOYSA-N 1 2 255.318 -0.873 20 30 CBEDLO COCC#CCN1CC[NH+](CC#CCOC)CC1 ZINC000677818006 544985068 /nfs/dbraw/zinc/98/50/68/544985068.db2.gz XHVBDSSTENHGIQ-UHFFFAOYSA-N 1 2 250.342 -0.096 20 30 CBEDLO C=CCCOCC(=O)NCCC[N@@H+]1CCNC(=O)C1 ZINC000677930517 545008695 /nfs/dbraw/zinc/00/86/95/545008695.db2.gz CDUMAPFOQUXGBQ-UHFFFAOYSA-N 1 2 269.345 -0.483 20 30 CBEDLO C=CCCOCC(=O)NCCC[N@H+]1CCNC(=O)C1 ZINC000677930517 545008696 /nfs/dbraw/zinc/00/86/96/545008696.db2.gz CDUMAPFOQUXGBQ-UHFFFAOYSA-N 1 2 269.345 -0.483 20 30 CBEDLO Cn1ncc2c1nc(N)[nH+]c2NCCn1cnc(C#N)n1 ZINC000594581372 420486328 /nfs/dbraw/zinc/48/63/28/420486328.db2.gz PAJCGNOCBNAECP-UHFFFAOYSA-N 1 2 284.287 -0.479 20 30 CBEDLO 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UTCWYNUGBVAWCV-NEPJUHHUSA-N 1 2 287.323 -0.539 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@@H]2CC23CCOCC3)[C@@H](O)C1 ZINC001084128188 806494717 /nfs/dbraw/zinc/49/47/17/806494717.db2.gz HSAPATUMFAGZAT-XQQFMLRXSA-N 1 2 278.352 -0.402 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@@H]2CC23CCOCC3)[C@@H](O)C1 ZINC001084128188 806494721 /nfs/dbraw/zinc/49/47/21/806494721.db2.gz HSAPATUMFAGZAT-XQQFMLRXSA-N 1 2 278.352 -0.402 20 30 CBEDLO C[C@H](C#N)C(=O)N1C[C@H]2CC[N@H+](CC(=O)NC3CC3)C[C@H]21 ZINC001084236985 806504430 /nfs/dbraw/zinc/50/44/30/806504430.db2.gz XRMCOSVWJUCWGC-NQBHXWOUSA-N 1 2 290.367 -0.043 20 30 CBEDLO C[C@H](C#N)C(=O)N1C[C@H]2CC[N@@H+](CC(=O)NC3CC3)C[C@H]21 ZINC001084236985 806504436 /nfs/dbraw/zinc/50/44/36/806504436.db2.gz XRMCOSVWJUCWGC-NQBHXWOUSA-N 1 2 290.367 -0.043 20 30 CBEDLO O=C(C#CC1CC1)N1C[C@H]2CC[N@@H+]([C@H]3CCNC3=O)C[C@H]21 ZINC001084333987 806514888 /nfs/dbraw/zinc/51/48/88/806514888.db2.gz KBGWPLUPAHUATD-HZSPNIEDSA-N 1 2 287.363 -0.179 20 30 CBEDLO O=C(C#CC1CC1)N1C[C@H]2CC[N@H+]([C@H]3CCNC3=O)C[C@H]21 ZINC001084333987 806514893 /nfs/dbraw/zinc/51/48/93/806514893.db2.gz KBGWPLUPAHUATD-HZSPNIEDSA-N 1 2 287.363 -0.179 20 30 CBEDLO C#Cc1cncc(C(=O)N2C[C@H]3CC[N@@H+](CC(N)=O)C[C@H]32)c1 ZINC001084648094 806529898 /nfs/dbraw/zinc/52/98/98/806529898.db2.gz UKTIRCPOEBHYOR-TZMCWYRMSA-N 1 2 298.346 -0.306 20 30 CBEDLO C#Cc1cncc(C(=O)N2C[C@H]3CC[N@H+](CC(N)=O)C[C@H]32)c1 ZINC001084648094 806529899 /nfs/dbraw/zinc/52/98/99/806529899.db2.gz UKTIRCPOEBHYOR-TZMCWYRMSA-N 1 2 298.346 -0.306 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CN(C)C(=O)c1nccnc1N ZINC001085524258 806572031 /nfs/dbraw/zinc/57/20/31/806572031.db2.gz HEZXGBGCNSIKJH-JTQLQIEISA-N 1 2 259.313 -0.162 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CN(C)C(=O)c1nccnc1N ZINC001085524258 806572039 /nfs/dbraw/zinc/57/20/39/806572039.db2.gz HEZXGBGCNSIKJH-JTQLQIEISA-N 1 2 259.313 -0.162 20 30 CBEDLO CC#CC[N@@H+]1CC[C@H]1CN(C)C(=O)c1ncn(C)n1 ZINC001085582157 806583381 /nfs/dbraw/zinc/58/33/81/806583381.db2.gz CWOVMVDPQOKYGX-NSHDSACASA-N 1 2 261.329 -0.015 20 30 CBEDLO CC#CC[N@H+]1CC[C@H]1CN(C)C(=O)c1ncn(C)n1 ZINC001085582157 806583382 /nfs/dbraw/zinc/58/33/82/806583382.db2.gz CWOVMVDPQOKYGX-NSHDSACASA-N 1 2 261.329 -0.015 20 30 CBEDLO C#CCC[N@H+]1CC[C@H]1CN(C)C(=O)[C@H]1CCS(=O)(=O)C1 ZINC001085706435 806598853 /nfs/dbraw/zinc/59/88/53/806598853.db2.gz OWLSFAJBJPRBHT-STQMWFEESA-N 1 2 298.408 -0.023 20 30 CBEDLO C#CCC[N@@H+]1CC[C@H]1CN(C)C(=O)[C@H]1CCS(=O)(=O)C1 ZINC001085706435 806598856 /nfs/dbraw/zinc/59/88/56/806598856.db2.gz OWLSFAJBJPRBHT-STQMWFEESA-N 1 2 298.408 -0.023 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CN(C)C(=O)[C@@H]1CCN(C)S1(=O)=O ZINC001085868034 806616845 /nfs/dbraw/zinc/61/68/45/806616845.db2.gz CZNCHVHVGWQOJB-RYUDHWBXSA-N 1 2 299.396 -0.814 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CN(C)C(=O)[C@@H]1CCN(C)S1(=O)=O ZINC001085868034 806616849 /nfs/dbraw/zinc/61/68/49/806616849.db2.gz CZNCHVHVGWQOJB-RYUDHWBXSA-N 1 2 299.396 -0.814 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CN(C)C(=O)c1cccc(C(N)=O)n1 ZINC001085993787 806631932 /nfs/dbraw/zinc/63/19/32/806631932.db2.gz UKZSBRIMYUCLKZ-NSHDSACASA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CN(C)C(=O)c1cccc(C(N)=O)n1 ZINC001085993787 806631940 /nfs/dbraw/zinc/63/19/40/806631940.db2.gz UKZSBRIMYUCLKZ-NSHDSACASA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CN(C)C(=O)c1cc(C(N)=O)ccn1 ZINC001086007885 806634300 /nfs/dbraw/zinc/63/43/00/806634300.db2.gz UCCACMNTJQSJKB-GFCCVEGCSA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CN(C)C(=O)c1cc(C(N)=O)ccn1 ZINC001086007885 806634303 /nfs/dbraw/zinc/63/43/03/806634303.db2.gz UCCACMNTJQSJKB-GFCCVEGCSA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[N@H+]1CCC[C@@H](CNC(=O)C2CS(=O)(=O)C2)C1 ZINC001023390957 798905372 /nfs/dbraw/zinc/90/53/72/798905372.db2.gz TXOUSOMEYYBVCC-NSHDSACASA-N 1 2 284.381 -0.508 20 30 CBEDLO C#CC[N@@H+]1CCC[C@@H](CNC(=O)C2CS(=O)(=O)C2)C1 ZINC001023390957 798905375 /nfs/dbraw/zinc/90/53/75/798905375.db2.gz TXOUSOMEYYBVCC-NSHDSACASA-N 1 2 284.381 -0.508 20 30 CBEDLO C#CC[N@H+]1CCC[C@@H](CNC(=O)[C@H]2CCS(=O)(=O)C2)C1 ZINC001023473879 798908224 /nfs/dbraw/zinc/90/82/24/798908224.db2.gz VPDUOGMPKCNYGE-STQMWFEESA-N 1 2 298.408 -0.118 20 30 CBEDLO C#CC[N@@H+]1CCC[C@@H](CNC(=O)[C@H]2CCS(=O)(=O)C2)C1 ZINC001023473879 798908229 /nfs/dbraw/zinc/90/82/29/798908229.db2.gz VPDUOGMPKCNYGE-STQMWFEESA-N 1 2 298.408 -0.118 20 30 CBEDLO C#CC[N@@H+](C)[C@H]1CCCN(C(=O)C2CS(=O)(=O)C2)C1 ZINC001027424264 799047536 /nfs/dbraw/zinc/04/75/36/799047536.db2.gz UXVWJWIPTUJVEI-LBPRGKRZSA-N 1 2 284.381 -0.413 20 30 CBEDLO C#CC[N@H+](C)[C@H]1CCCN(C(=O)C2CS(=O)(=O)C2)C1 ZINC001027424264 799047538 /nfs/dbraw/zinc/04/75/38/799047538.db2.gz UXVWJWIPTUJVEI-LBPRGKRZSA-N 1 2 284.381 -0.413 20 30 CBEDLO C#CC[N@@H+](C)[C@@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 ZINC001027482524 799053341 /nfs/dbraw/zinc/05/33/41/799053341.db2.gz DEJMSBZPYNMBKM-CHWSQXEVSA-N 1 2 298.408 -0.023 20 30 CBEDLO C#CC[N@H+](C)[C@@H]1CCCN(C(=O)[C@@H]2CCS(=O)(=O)C2)C1 ZINC001027482524 799053349 /nfs/dbraw/zinc/05/33/49/799053349.db2.gz DEJMSBZPYNMBKM-CHWSQXEVSA-N 1 2 298.408 -0.023 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCNC(=O)C2)C1 ZINC001030208296 799262512 /nfs/dbraw/zinc/26/25/12/799262512.db2.gz NMUBTHHPUFBGJO-SNVBAGLBSA-N 1 2 251.330 -0.111 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)CN2CCOCC2)C1 ZINC001030228472 799268232 /nfs/dbraw/zinc/26/82/32/799268232.db2.gz CWFIKLIAOWHSCH-UHFFFAOYSA-N 1 2 253.346 -0.305 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2COCCN2C)C1 ZINC001030233420 799270435 /nfs/dbraw/zinc/27/04/35/799270435.db2.gz HKSZTGMYEQHNBM-LBPRGKRZSA-N 1 2 253.346 -0.307 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CC(=O)N(CCOC)C2)C1 ZINC001030392554 799306891 /nfs/dbraw/zinc/30/68/91/799306891.db2.gz GPTVOQOCTPNURA-LBPRGKRZSA-N 1 2 295.383 -0.142 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CC(=O)N(CCOC)C2)C1 ZINC001030392874 799307627 /nfs/dbraw/zinc/30/76/27/799307627.db2.gz IVSFIOGAOWJEPD-GFCCVEGCSA-N 1 2 293.367 -0.695 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)Cc2ccc(C(N)=O)nc2)C1 ZINC001030526335 799332155 /nfs/dbraw/zinc/33/21/55/799332155.db2.gz HWLDVQFFVNZADK-UHFFFAOYSA-N 1 2 286.335 -0.453 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccn(C)c(=O)c2)C1 ZINC001030543319 799334989 /nfs/dbraw/zinc/33/49/89/799334989.db2.gz YJTYAWHBVZGAGD-UHFFFAOYSA-N 1 2 259.309 -0.177 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCC3N=NC(=O)N3C2)C1 ZINC001030547018 799336994 /nfs/dbraw/zinc/33/69/94/799336994.db2.gz WZDZSBZNPKBOQN-SNVBAGLBSA-N 1 2 291.355 -0.077 20 30 CBEDLO C=C[C@@H]1OCC[C@H]1C(=O)NC1C[NH+](C[C@@H](C)O)C1 ZINC001030977756 799424120 /nfs/dbraw/zinc/42/41/20/799424120.db2.gz WYIBPOADLUQYFV-JLLWLGSASA-N 1 2 254.330 -0.241 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCc3nnnn3CC2)C1 ZINC001030983996 799425170 /nfs/dbraw/zinc/42/51/70/799425170.db2.gz BTWWJQRTEAUXTO-LLVKDONJSA-N 1 2 288.355 -0.551 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCc3nnnn3CC2)C1 ZINC001030983998 799425676 /nfs/dbraw/zinc/42/56/76/799425676.db2.gz BTWWJQRTEAUXTO-NSHDSACASA-N 1 2 288.355 -0.551 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H](C)[C@@H]2CCC(=O)N2)C1 ZINC001030988883 799425931 /nfs/dbraw/zinc/42/59/31/799425931.db2.gz HLSWXYXKTFMHSU-JQWIXIFHSA-N 1 2 263.341 -0.275 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)CN2C(=O)NC(=O)C2(C)C)C1 ZINC001031200399 799457064 /nfs/dbraw/zinc/45/70/64/799457064.db2.gz KKQRSMGCGXALSD-UHFFFAOYSA-N 1 2 294.355 -0.307 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCCCN2C(N)=O)C1 ZINC001031233549 799461874 /nfs/dbraw/zinc/46/18/74/799461874.db2.gz JOBPJZIFEBSHRB-GFCCVEGCSA-N 1 2 278.356 -0.257 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2[nH]c(=O)[nH]c(=O)c2OC)C1 ZINC001031250216 799462550 /nfs/dbraw/zinc/46/25/50/799462550.db2.gz YHUDPSOLLIEPBL-UHFFFAOYSA-N 1 2 292.295 -0.666 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cccn3c(=O)[nH]nc23)C1 ZINC001031248701 799463429 /nfs/dbraw/zinc/46/34/29/799463429.db2.gz NWKIVSKSWRNCNG-UHFFFAOYSA-N 1 2 285.307 -0.128 20 30 CBEDLO C#Cc1ccc(C(=O)NC2C[NH+](CCCO)C2)nc1 ZINC001031279116 799468356 /nfs/dbraw/zinc/46/83/56/799468356.db2.gz NUGNQRYVIWRUKQ-UHFFFAOYSA-N 1 2 259.309 -0.141 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cnn(CCOC)c2)C1 ZINC001031321317 799472293 /nfs/dbraw/zinc/47/22/93/799472293.db2.gz VEMDSLIUOZSLFC-UHFFFAOYSA-N 1 2 276.340 -0.033 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)CN2C(=O)NC(C)(C)C2=O)C1 ZINC001031348991 799475451 /nfs/dbraw/zinc/47/54/51/799475451.db2.gz HRLRDYAVGGSJGH-UHFFFAOYSA-N 1 2 294.355 -0.307 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCC(=O)N(C)C2)C1 ZINC001031441227 799490865 /nfs/dbraw/zinc/49/08/65/799490865.db2.gz VVMHXRVYDLMFJP-NSHDSACASA-N 1 2 263.341 -0.322 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCCN2C(N)=O)C1 ZINC001031482952 799494428 /nfs/dbraw/zinc/49/44/28/799494428.db2.gz LYROMYOFUIYEAZ-NSHDSACASA-N 1 2 264.329 -0.647 20 30 CBEDLO N#Cc1c[nH]c(C(=O)NCC2C[NH+](CC(N)=O)C2)c1 ZINC001031603184 799516920 /nfs/dbraw/zinc/51/69/20/799516920.db2.gz KQPSFZKIQSFTAS-UHFFFAOYSA-N 1 2 261.285 -0.967 20 30 CBEDLO N#Cc1cc(C(=O)NCC2C[NH+]([C@H]3CCNC3=O)C2)c[nH]1 ZINC001031622529 799520570 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/nfs/dbraw/zinc/27/09/01/801270901.db2.gz GDFUACXOZHGGGJ-ZDUSSCGKSA-N 1 2 276.340 -0.033 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(CCOC)c1 ZINC001038969886 801270905 /nfs/dbraw/zinc/27/09/05/801270905.db2.gz GDFUACXOZHGGGJ-ZDUSSCGKSA-N 1 2 276.340 -0.033 20 30 CBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nccnc1C(N)=O ZINC001038999615 801275561 /nfs/dbraw/zinc/27/55/61/801275561.db2.gz NXSXLFABEZHHMW-SNVBAGLBSA-N 1 2 287.323 -0.597 20 30 CBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1nccnc1C(N)=O ZINC001038999615 801275564 /nfs/dbraw/zinc/27/55/64/801275564.db2.gz NXSXLFABEZHHMW-SNVBAGLBSA-N 1 2 287.323 -0.597 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1CCN(C(N)=O)CC1 ZINC001039001396 801276487 /nfs/dbraw/zinc/27/64/87/801276487.db2.gz SEXSDTXEMCPKMM-LBPRGKRZSA-N 1 2 278.356 -0.399 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1CCN(C(N)=O)CC1 ZINC001039001396 801276492 /nfs/dbraw/zinc/27/64/92/801276492.db2.gz SEXSDTXEMCPKMM-LBPRGKRZSA-N 1 2 278.356 -0.399 20 30 CBEDLO CNC(=O)C[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)C#N ZINC001039347174 801292160 /nfs/dbraw/zinc/29/21/60/801292160.db2.gz UACYMFIJFHKXFV-TUAOUCFPSA-N 1 2 278.356 -0.043 20 30 CBEDLO CNC(=O)C[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)C#N ZINC001039347174 801292165 /nfs/dbraw/zinc/29/21/65/801292165.db2.gz UACYMFIJFHKXFV-TUAOUCFPSA-N 1 2 278.356 -0.043 20 30 CBEDLO C#CC[N@H+]1CCC[C@]2(CCN(C(=O)CS(C)(=O)=O)C2)C1 ZINC001040096799 801309737 /nfs/dbraw/zinc/30/97/37/801309737.db2.gz ORGBZBRTWMXKCM-AWEZNQCLSA-N 1 2 298.408 -0.021 20 30 CBEDLO C#CC[N@@H+]1CCC[C@]2(CCN(C(=O)CS(C)(=O)=O)C2)C1 ZINC001040096799 801309746 /nfs/dbraw/zinc/30/97/46/801309746.db2.gz ORGBZBRTWMXKCM-AWEZNQCLSA-N 1 2 298.408 -0.021 20 30 CBEDLO C#CC[N@H+]1CCC[C@@]2(CCN(C(=O)CS(C)(=O)=O)C2)C1 ZINC001040096800 801310606 /nfs/dbraw/zinc/31/06/06/801310606.db2.gz ORGBZBRTWMXKCM-CQSZACIVSA-N 1 2 298.408 -0.021 20 30 CBEDLO C#CC[N@@H+]1CCC[C@@]2(CCN(C(=O)CS(C)(=O)=O)C2)C1 ZINC001040096800 801310609 /nfs/dbraw/zinc/31/06/09/801310609.db2.gz ORGBZBRTWMXKCM-CQSZACIVSA-N 1 2 298.408 -0.021 20 30 CBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cn2cnc(C(N)=O)n2)C1 ZINC001042748700 801516148 /nfs/dbraw/zinc/51/61/48/801516148.db2.gz SOIHVYFXQKQORR-UHFFFAOYSA-N 1 2 292.343 -0.904 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cc(C(N)=O)cn2C)C1 ZINC001043237462 801551387 /nfs/dbraw/zinc/55/13/87/801551387.db2.gz PPELWRLKFTXBCG-UHFFFAOYSA-N 1 2 288.351 -0.097 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CC[C@H]2C(N)=O)C1 ZINC001043519353 801571241 /nfs/dbraw/zinc/57/12/41/801571241.db2.gz XRSASZKQTQJWCE-GHMZBOCLSA-N 1 2 251.330 -0.174 20 30 CBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)[C@@H]2CN(C)C(=O)N2)C1 ZINC001043525984 801571368 /nfs/dbraw/zinc/57/13/68/801571368.db2.gz SIYJFJPCTKWRBN-NSHDSACASA-N 1 2 266.345 -0.271 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CCc3nnnn3CC2)C1 ZINC001043932883 801604311 /nfs/dbraw/zinc/60/43/11/801604311.db2.gz OOHIALVKVMCZHH-LLVKDONJSA-N 1 2 290.371 -0.046 20 30 CBEDLO C=CCn1cc(C(=O)N(C)C2C[NH+](C[C@H](C)O)C2)nn1 ZINC001044023142 801611137 /nfs/dbraw/zinc/61/11/37/801611137.db2.gz ZZGHGXQBQXZFRB-JTQLQIEISA-N 1 2 279.344 -0.399 20 30 CBEDLO C#Cc1ccc(C(=O)N(C)C2C[NH+](CCO)C2)cn1 ZINC001044204471 801629420 /nfs/dbraw/zinc/62/94/20/801629420.db2.gz ZVKIRNUWPHYDCE-UHFFFAOYSA-N 1 2 259.309 -0.189 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)c2ccc(=O)n(C)n2)C1 ZINC001044265636 801634748 /nfs/dbraw/zinc/63/47/48/801634748.db2.gz IHXGNOJLUGOAEB-UHFFFAOYSA-N 1 2 262.313 -0.278 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2nc3ncccn3n2)C1 ZINC001044288807 801637209 /nfs/dbraw/zinc/63/72/09/801637209.db2.gz JTKSEFFZIAVQSO-UHFFFAOYSA-N 1 2 286.339 -0.005 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)Cc2nc3ncccn3n2)C1 ZINC001044293609 801637953 /nfs/dbraw/zinc/63/79/53/801637953.db2.gz CPHRXNGCFYPIJD-UHFFFAOYSA-N 1 2 298.350 -0.167 20 30 CBEDLO N#CCN1CC[C@@H]([NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)C1 ZINC001046000427 801719720 /nfs/dbraw/zinc/71/97/20/801719720.db2.gz RKPZGVIJZVCXQJ-ZIAGYGMSSA-N 1 2 292.383 -0.093 20 30 CBEDLO N#CCN1CC[C@@H]([NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C1 ZINC001046000425 801719773 /nfs/dbraw/zinc/71/97/73/801719773.db2.gz RKPZGVIJZVCXQJ-KGLIPLIRSA-N 1 2 292.383 -0.093 20 30 CBEDLO C[C@@]1(NC(=O)c2cc(C#N)c[nH]2)CC[N@H+](CC(N)=O)C1 ZINC001046222927 801740295 /nfs/dbraw/zinc/74/02/95/801740295.db2.gz DWADKAZXOXYDQU-CYBMUJFWSA-N 1 2 275.312 -0.434 20 30 CBEDLO C[C@@]1(NC(=O)c2cc(C#N)c[nH]2)CC[N@@H+](CC(N)=O)C1 ZINC001046222927 801740298 /nfs/dbraw/zinc/74/02/98/801740298.db2.gz DWADKAZXOXYDQU-CYBMUJFWSA-N 1 2 275.312 -0.434 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccnc(F)c2)C1 ZINC001047320888 801832953 /nfs/dbraw/zinc/83/29/53/801832953.db2.gz ZXPVXTSIPPZTMS-RYUDHWBXSA-N 1 2 277.299 -0.029 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccnc(F)c2)C1 ZINC001047320888 801832958 /nfs/dbraw/zinc/83/29/58/801832958.db2.gz ZXPVXTSIPPZTMS-RYUDHWBXSA-N 1 2 277.299 -0.029 20 30 CBEDLO CC#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2nccnc2N)C1 ZINC001047324150 801835484 /nfs/dbraw/zinc/83/54/84/801835484.db2.gz JWGMBVUMTUKFFW-QWRGUYRKSA-N 1 2 289.339 -0.801 20 30 CBEDLO CC#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2nccnc2N)C1 ZINC001047324150 801835492 /nfs/dbraw/zinc/83/54/92/801835492.db2.gz JWGMBVUMTUKFFW-QWRGUYRKSA-N 1 2 289.339 -0.801 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2c[nH]c(C)n2)C1 ZINC001047327107 801836340 /nfs/dbraw/zinc/83/63/40/801836340.db2.gz DELHQVGQGHYWEU-RYUDHWBXSA-N 1 2 262.313 -0.532 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2c[nH]c(C)n2)C1 ZINC001047327107 801836346 /nfs/dbraw/zinc/83/63/46/801836346.db2.gz DELHQVGQGHYWEU-RYUDHWBXSA-N 1 2 262.313 -0.532 20 30 CBEDLO CC#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnnn2CC)C1 ZINC001047374809 801855410 /nfs/dbraw/zinc/85/54/10/801855410.db2.gz QWJLXTJKPCSCOR-STQMWFEESA-N 1 2 291.355 -0.562 20 30 CBEDLO CC#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnnn2CC)C1 ZINC001047374809 801855417 /nfs/dbraw/zinc/85/54/17/801855417.db2.gz QWJLXTJKPCSCOR-STQMWFEESA-N 1 2 291.355 -0.562 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccnnc2C)C1 ZINC001047445075 801874441 /nfs/dbraw/zinc/87/44/41/801874441.db2.gz NRVKXFJRELCVOO-STQMWFEESA-N 1 2 274.324 -0.465 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccnnc2C)C1 ZINC001047445075 801874447 /nfs/dbraw/zinc/87/44/47/801874447.db2.gz NRVKXFJRELCVOO-STQMWFEESA-N 1 2 274.324 -0.465 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnc(Cl)n2C)C1 ZINC001047457992 801878188 /nfs/dbraw/zinc/87/81/88/801878188.db2.gz CZHKBLONOHIANH-QWRGUYRKSA-N 1 2 296.758 -0.176 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnc(Cl)n2C)C1 ZINC001047457992 801878195 /nfs/dbraw/zinc/87/81/95/801878195.db2.gz CZHKBLONOHIANH-QWRGUYRKSA-N 1 2 296.758 -0.176 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cn(C(C)C)nn2)C1 ZINC001047580450 801904321 /nfs/dbraw/zinc/90/43/21/801904321.db2.gz KQCIAHRKPDZJSE-STQMWFEESA-N 1 2 291.355 -0.391 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cn(C(C)C)nn2)C1 ZINC001047580450 801904325 /nfs/dbraw/zinc/90/43/25/801904325.db2.gz KQCIAHRKPDZJSE-STQMWFEESA-N 1 2 291.355 -0.391 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccc3n[nH]nc3c2)C1 ZINC001047623829 801911419 /nfs/dbraw/zinc/91/14/19/801911419.db2.gz AYJVSPBZYXFWNX-KBPBESRZSA-N 1 2 299.334 -0.292 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccc3n[nH]nc3c2)C1 ZINC001047623829 801911425 /nfs/dbraw/zinc/91/14/25/801911425.db2.gz AYJVSPBZYXFWNX-KBPBESRZSA-N 1 2 299.334 -0.292 20 30 CBEDLO N#CCN1C[C@@H]2CN(C(=O)Cn3cc[nH+]c3)C[C@@H]2C1 ZINC001049247896 802009723 /nfs/dbraw/zinc/00/97/23/802009723.db2.gz JDYPMUAGESZBBL-TXEJJXNPSA-N 1 2 259.313 -0.203 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]2[C@@H]1CCCN2C(=O)C1CS(=O)(=O)C1 ZINC001049498840 802024930 /nfs/dbraw/zinc/02/49/30/802024930.db2.gz OGNONMPRELZYQK-QWHCGFSZSA-N 1 2 296.392 -0.271 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]2[C@@H]1CCCN2C(=O)C1CS(=O)(=O)C1 ZINC001049498840 802024938 /nfs/dbraw/zinc/02/49/38/802024938.db2.gz OGNONMPRELZYQK-QWHCGFSZSA-N 1 2 296.392 -0.271 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@H]1CNC(=O)[C@@H]1COCCO1 ZINC001050829349 802079961 /nfs/dbraw/zinc/07/99/61/802079961.db2.gz BCQGJMZQQIXJOC-OLZOCXBDSA-N 1 2 284.356 -0.205 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@H]1CNC(=O)[C@@H]1COCCO1 ZINC001050829349 802079967 /nfs/dbraw/zinc/07/99/67/802079967.db2.gz BCQGJMZQQIXJOC-OLZOCXBDSA-N 1 2 284.356 -0.205 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@@H]1CNC(=O)[C@@H]1CCCNC1=O ZINC001050965648 802100655 /nfs/dbraw/zinc/10/06/55/802100655.db2.gz NCSGOTJWYPCWRR-QWHCGFSZSA-N 1 2 295.383 -0.094 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@@H]1CNC(=O)[C@@H]1CCCNC1=O ZINC001050965648 802100658 /nfs/dbraw/zinc/10/06/58/802100658.db2.gz NCSGOTJWYPCWRR-QWHCGFSZSA-N 1 2 295.383 -0.094 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@@H]1CNC(=O)[C@@H]1CN(C)C(=O)N1 ZINC001051060218 802109347 /nfs/dbraw/zinc/10/93/47/802109347.db2.gz FUMUYMYCPYIRCO-RYUDHWBXSA-N 1 2 296.371 -0.597 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@@H]1CNC(=O)[C@@H]1CN(C)C(=O)N1 ZINC001051060218 802109352 /nfs/dbraw/zinc/10/93/52/802109352.db2.gz FUMUYMYCPYIRCO-RYUDHWBXSA-N 1 2 296.371 -0.597 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@@H]1CNC(=O)[C@@H]1CCN(C)C1=O ZINC001051075802 802114682 /nfs/dbraw/zinc/11/46/82/802114682.db2.gz AHQJLSZKGFPXTJ-STQMWFEESA-N 1 2 295.383 -0.142 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@@H]1CNC(=O)[C@@H]1CCN(C)C1=O ZINC001051075802 802114685 /nfs/dbraw/zinc/11/46/85/802114685.db2.gz AHQJLSZKGFPXTJ-STQMWFEESA-N 1 2 295.383 -0.142 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@H]1CNC(=O)c1nnn(C)n1 ZINC001051073781 802114743 /nfs/dbraw/zinc/11/47/43/802114743.db2.gz ZSZSSTBGUCVLKF-SNVBAGLBSA-N 1 2 280.332 -0.783 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@H]1CNC(=O)c1nnn(C)n1 ZINC001051073781 802114747 /nfs/dbraw/zinc/11/47/47/802114747.db2.gz ZSZSSTBGUCVLKF-SNVBAGLBSA-N 1 2 280.332 -0.783 20 30 CBEDLO C#CCN1CC[NH+]([C@@H]2CCN(C(=O)c3cncnc3)C2)CC1 ZINC001052017724 802179628 /nfs/dbraw/zinc/17/96/28/802179628.db2.gz SOJYUIPUBWOJNB-OAHLLOKOSA-N 1 2 299.378 -0.058 20 30 CBEDLO C#CC[NH+]1CCN([C@@H]2CCN(C(=O)c3cncnc3)C2)CC1 ZINC001052017724 802179633 /nfs/dbraw/zinc/17/96/33/802179633.db2.gz SOJYUIPUBWOJNB-OAHLLOKOSA-N 1 2 299.378 -0.058 20 30 CBEDLO C#CC[NH+]1CCN([C@H]2CCN(C(=O)[C@H](O)C(C)C)C2)CC1 ZINC001052025120 802179898 /nfs/dbraw/zinc/17/98/98/802179898.db2.gz XUHKMPWZNWKDKV-LSDHHAIUSA-N 1 2 293.411 -0.145 20 30 CBEDLO C#CCN1CC[NH+]([C@@H]2CCN(C(=O)c3ccnnc3)C2)CC1 ZINC001052086720 802183660 /nfs/dbraw/zinc/18/36/60/802183660.db2.gz GQEJBMDJUUPQFO-OAHLLOKOSA-N 1 2 299.378 -0.058 20 30 CBEDLO C#CC[NH+]1CCN([C@@H]2CCN(C(=O)c3ccnnc3)C2)CC1 ZINC001052086720 802183662 /nfs/dbraw/zinc/18/36/62/802183662.db2.gz GQEJBMDJUUPQFO-OAHLLOKOSA-N 1 2 299.378 -0.058 20 30 CBEDLO C=CCC[NH+]1CC2(C1)CN(C(=O)CC(N)=O)CCO2 ZINC001053195552 802239544 /nfs/dbraw/zinc/23/95/44/802239544.db2.gz AFKVJRVCYJAGAS-UHFFFAOYSA-N 1 2 267.329 -0.649 20 30 CBEDLO C=CC[NH+]1CC2(C1)CC[C@@H](CNC(=O)c1cn(C)nn1)O2 ZINC001053595804 802269562 /nfs/dbraw/zinc/26/95/62/802269562.db2.gz 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C=C(C)C[NH+]1CC2(C1)C[C@H](NC(=O)[C@H]1COC(=O)N1)CO2 ZINC001053791984 802296159 /nfs/dbraw/zinc/29/61/59/802296159.db2.gz OHRAUUYEFUIIBE-WDEREUQCSA-N 1 2 295.339 -0.370 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@@H](NC(=O)Cn1nccn1)CO2 ZINC001053815944 802299649 /nfs/dbraw/zinc/29/96/49/802299649.db2.gz ZWHKOGKCKJDVAJ-GFCCVEGCSA-N 1 2 289.339 -0.739 20 30 CBEDLO C=CCC[NH+]1CC2(C1)C[C@@H](NC(=O)c1cn[nH]n1)CO2 ZINC001053857269 802302349 /nfs/dbraw/zinc/30/23/49/802302349.db2.gz ZYJHWLWHKGIDCL-SNVBAGLBSA-N 1 2 277.328 -0.046 20 30 CBEDLO C=CCC[NH+]1CC2(C1)C[C@@H](NC(=O)c1cnn[nH]1)CO2 ZINC001053857269 802302356 /nfs/dbraw/zinc/30/23/56/802302356.db2.gz ZYJHWLWHKGIDCL-SNVBAGLBSA-N 1 2 277.328 -0.046 20 30 CBEDLO C=C(C)C[NH+]1CC2(C1)C[C@@H](NC(=O)c1nnn(C)n1)CO2 ZINC001053897542 802308683 /nfs/dbraw/zinc/30/86/83/802308683.db2.gz SACUXVZFDSIVMO-SNVBAGLBSA-N 1 2 292.343 -0.641 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@@H](NC(=O)[C@H]1[C@@H]3COC[C@@H]31)CO2 ZINC001053899760 802308783 /nfs/dbraw/zinc/30/87/83/802308783.db2.gz VZMJROFEQVPQGO-MQYQWHSLSA-N 1 2 290.363 -0.138 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)[C@H]1C[C@H]1C(N)=O)CO2 ZINC001053927454 802312675 /nfs/dbraw/zinc/31/26/75/802312675.db2.gz CBJPDLIXSLUNPZ-TUAOUCFPSA-N 1 2 291.351 -0.909 20 30 CBEDLO C=C(C)C[NH+]1CC2(C1)C[C@H](NC(=O)c1cnn(C)n1)CO2 ZINC001053955639 802315664 /nfs/dbraw/zinc/31/56/64/802315664.db2.gz OBHCZBOXZDEAOR-NSHDSACASA-N 1 2 291.355 -0.036 20 30 CBEDLO C=CCC[NH+]1CC2(C1)C[C@@H](NC(=O)c1nnc[nH]1)CO2 ZINC001053960612 802316104 /nfs/dbraw/zinc/31/61/04/802316104.db2.gz DLTXJARNVCSMRN-SNVBAGLBSA-N 1 2 277.328 -0.046 20 30 CBEDLO N#Cc1cncc(N2CCN(C(=O)Cc3[nH]cc[nH+]3)CC2)n1 ZINC001055881047 802417218 /nfs/dbraw/zinc/41/72/18/802417218.db2.gz BEFKDVFVEIJAMG-UHFFFAOYSA-N 1 2 297.322 -0.037 20 30 CBEDLO N#Cc1nccc(N2CCN(C(=O)Cc3c[nH+]c[nH]3)CC2)n1 ZINC001056035664 802424288 /nfs/dbraw/zinc/42/42/88/802424288.db2.gz SXLADYKONABVGB-UHFFFAOYSA-N 1 2 297.322 -0.037 20 30 CBEDLO N#Cc1nccc(N[C@@H]2CCN(C(=O)Cc3[nH]cc[nH+]3)C2)n1 ZINC001056687568 802441654 /nfs/dbraw/zinc/44/16/54/802441654.db2.gz HZSHYCPBNNJKLE-SNVBAGLBSA-N 1 2 297.322 -0.251 20 30 CBEDLO N#Cc1cncc(N2CC[C@@H](NC(=O)Cn3cc[nH+]c3)C2)n1 ZINC001058393273 802544589 /nfs/dbraw/zinc/54/45/89/802544589.db2.gz SPBKEXGWPAOAIU-LLVKDONJSA-N 1 2 297.322 -0.060 20 30 CBEDLO C=CCCC(=O)NCCN(CCO)C(=O)Cc1c[nH+]c[nH]1 ZINC001058947962 802571787 /nfs/dbraw/zinc/57/17/87/802571787.db2.gz FABNCDUQJVQDIR-UHFFFAOYSA-N 1 2 294.355 -0.145 20 30 CBEDLO N#Cc1nccc(N[C@H]2C[C@H](NC(=O)Cc3c[nH]c[nH+]3)C2)n1 ZINC001059426730 802586887 /nfs/dbraw/zinc/58/68/87/802586887.db2.gz QFIHVWFQLCDMEE-MGCOHNPYSA-N 1 2 297.322 -0.205 20 30 CBEDLO N#Cc1nccc(N[C@H]2C[C@@H](NC(=O)Cc3c[nH]c[nH+]3)C2)n1 ZINC001059847734 802594680 /nfs/dbraw/zinc/59/46/80/802594680.db2.gz QFIHVWFQLCDMEE-AOOOYVTPSA-N 1 2 297.322 -0.205 20 30 CBEDLO COC(=O)[C@H](Cc1c[nH+]cn1C)NC(=O)C1(C#N)CC1 ZINC001143185887 814761940 /nfs/dbraw/zinc/76/19/40/814761940.db2.gz 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/nfs/dbraw/zinc/88/09/80/803880980.db2.gz VFUKQDBFHMRYFY-NSHDSACASA-N 1 2 286.397 -0.119 20 30 CBEDLO C#CC[N@H+](C)C[C@H](C)NC(=O)C1CCS(=O)(=O)CC1 ZINC001322259221 803880986 /nfs/dbraw/zinc/88/09/86/803880986.db2.gz VFUKQDBFHMRYFY-NSHDSACASA-N 1 2 286.397 -0.119 20 30 CBEDLO C[C@H](Cn1cc[nH+]c1)NC(=O)Cn1cnc(C#N)n1 ZINC001322701375 803929698 /nfs/dbraw/zinc/92/96/98/803929698.db2.gz VPMLEQADWCLIOU-SECBINFHSA-N 1 2 259.273 -0.449 20 30 CBEDLO Cn1c[nH+]cc1[C@H](CO)NC(=O)CSCC#N ZINC001149214063 814977627 /nfs/dbraw/zinc/97/76/27/814977627.db2.gz UNEBYGHJSYYQRQ-QMMMGPOBSA-N 1 2 254.315 -0.174 20 30 CBEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)NCC(=O)NCC#N ZINC001322818930 803943829 /nfs/dbraw/zinc/94/38/29/803943829.db2.gz WCJUCSVTWFHMRN-VIFPVBQESA-N 1 2 264.289 -0.789 20 30 CBEDLO COCC#CC[N@@H+]1CC[C@@H]1CNC(=O)CN(C)C(C)=O ZINC001323184416 803985834 /nfs/dbraw/zinc/98/58/34/803985834.db2.gz ZMFFTOQDDZBPRN-CYBMUJFWSA-N 1 2 281.356 -0.695 20 30 CBEDLO COCC#CC[N@H+]1CC[C@@H]1CNC(=O)CN(C)C(C)=O ZINC001323184416 803985844 /nfs/dbraw/zinc/98/58/44/803985844.db2.gz ZMFFTOQDDZBPRN-CYBMUJFWSA-N 1 2 281.356 -0.695 20 30 CBEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)CS(=O)(=O)N(C)C ZINC001323339715 804012603 /nfs/dbraw/zinc/01/26/03/804012603.db2.gz IHSIVPLNSZQSSS-JTQLQIEISA-N 1 2 275.374 -0.746 20 30 CBEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)CS(=O)(=O)N(C)C ZINC001323339715 804012610 /nfs/dbraw/zinc/01/26/10/804012610.db2.gz IHSIVPLNSZQSSS-JTQLQIEISA-N 1 2 275.374 -0.746 20 30 CBEDLO Cn1ncnc1C[NH2+]C1(CNC(=O)CSCC#N)CC1 ZINC001323393110 804020806 /nfs/dbraw/zinc/02/08/06/804020806.db2.gz CNTOJZGUSSOTSS-UHFFFAOYSA-N 1 2 294.384 -0.190 20 30 CBEDLO COC[C@@H](O)C[NH+]1CC(N(C)C(=O)[C@H](C)C#N)C1 ZINC001323897973 804080436 /nfs/dbraw/zinc/08/04/36/804080436.db2.gz GTFITBROZVZVBP-KOLCDFICSA-N 1 2 255.318 -0.704 20 30 CBEDLO C=C(C)C[C@@H](NC(C)=O)C(=O)N(C)C1C[NH+](CCO)C1 ZINC001323993097 804091257 /nfs/dbraw/zinc/09/12/57/804091257.db2.gz NZMCFBFMDOOSTB-CYBMUJFWSA-N 1 2 283.372 -0.408 20 30 CBEDLO C=C[C@H](COC)NC(=O)C(=O)N[C@H]1CCn2cc[nH+]c2C1 ZINC001324238928 804124465 /nfs/dbraw/zinc/12/44/65/804124465.db2.gz MYIMZDKAIQDTKN-MNOVXSKESA-N 1 2 292.339 -0.369 20 30 CBEDLO CCOCC(=O)N[C@@]1(C)CC[N@H+](CC(=O)NCC#N)C1 ZINC001324571371 804170230 /nfs/dbraw/zinc/17/02/30/804170230.db2.gz KRUZDXNJCCBURE-ZDUSSCGKSA-N 1 2 282.344 -0.757 20 30 CBEDLO CCOCC(=O)N[C@@]1(C)CC[N@@H+](CC(=O)NCC#N)C1 ZINC001324571371 804170234 /nfs/dbraw/zinc/17/02/34/804170234.db2.gz KRUZDXNJCCBURE-ZDUSSCGKSA-N 1 2 282.344 -0.757 20 30 CBEDLO C[C@]1(NC(=O)[C@@H]2CCCO2)CC[N@H+](CC(=O)NCC#N)C1 ZINC001324571069 804170714 /nfs/dbraw/zinc/17/07/14/804170714.db2.gz IVQOZCYFHCKHMP-FZMZJTMJSA-N 1 2 294.355 -0.614 20 30 CBEDLO C[C@]1(NC(=O)[C@@H]2CCCO2)CC[N@@H+](CC(=O)NCC#N)C1 ZINC001324571069 804170722 /nfs/dbraw/zinc/17/07/22/804170722.db2.gz IVQOZCYFHCKHMP-FZMZJTMJSA-N 1 2 294.355 -0.614 20 30 CBEDLO N#CCCCC(=O)N[C@H]1CCC[N@@H+](CC(N)=O)C1 ZINC001324742254 804192096 /nfs/dbraw/zinc/19/20/96/804192096.db2.gz NORIAKQYVDNGTD-JTQLQIEISA-N 1 2 252.318 -0.254 20 30 CBEDLO N#CCCCC(=O)N[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC001324742254 804192098 /nfs/dbraw/zinc/19/20/98/804192098.db2.gz NORIAKQYVDNGTD-JTQLQIEISA-N 1 2 252.318 -0.254 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)Cn2cc(C)cn2)C1 ZINC001325186265 804256077 /nfs/dbraw/zinc/25/60/77/804256077.db2.gz WOTAWBIKGWYEPW-UHFFFAOYSA-N 1 2 276.340 -0.622 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)c2cc(C)ncn2)C1 ZINC001325202540 804258672 /nfs/dbraw/zinc/25/86/72/804258672.db2.gz ZLRBZZGTXRKHRD-UHFFFAOYSA-N 1 2 274.324 -0.415 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)[C@@H](C)n2cncn2)C1 ZINC001325200382 804259259 /nfs/dbraw/zinc/25/92/59/804259259.db2.gz DXHRSOILLLWWOH-LLVKDONJSA-N 1 2 277.328 -0.975 20 30 CBEDLO C#CCOCCC(=O)NCC1(O)C[NH+](CC[C@H](C)F)C1 ZINC001325214958 804261087 /nfs/dbraw/zinc/26/10/87/804261087.db2.gz WJPZCAMJTAWCQG-LBPRGKRZSA-N 1 2 286.347 -0.063 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)c2cnn3ccncc23)C1 ZINC001325225411 804262525 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/nfs/dbraw/zinc/25/26/90/801252690.db2.gz ZZOVFPRAEYAHFE-JTQLQIEISA-N 1 2 270.296 -0.438 20 30 CBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(C(N)=O)c[nH]1 ZINC001038869202 801263054 /nfs/dbraw/zinc/26/30/54/801263054.db2.gz YYLMJJJCHGXSCS-LLVKDONJSA-N 1 2 274.324 -0.059 20 30 CBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(C(N)=O)c[nH]1 ZINC001038869202 801263057 /nfs/dbraw/zinc/26/30/57/801263057.db2.gz YYLMJJJCHGXSCS-LLVKDONJSA-N 1 2 274.324 -0.059 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCc2n[nH]nc2C1 ZINC001038910994 801266041 /nfs/dbraw/zinc/26/60/41/801266041.db2.gz CTIWWCGWIYUTLQ-WDEREUQCSA-N 1 2 273.340 -0.267 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCc2n[nH]nc2C1 ZINC001038910994 801266050 /nfs/dbraw/zinc/26/60/50/801266050.db2.gz CTIWWCGWIYUTLQ-WDEREUQCSA-N 1 2 273.340 -0.267 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C(=O)NC)nc1 ZINC001038939571 801270379 /nfs/dbraw/zinc/27/03/79/801270379.db2.gz SEGYWXIWFNRCGV-GFCCVEGCSA-N 1 2 286.335 -0.122 20 30 CBEDLO 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/nfs/dbraw/zinc/57/28/50/801572850.db2.gz TXRIGPGFKNQMFT-NSHDSACASA-N 1 2 251.330 -0.159 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CCN(C)C2=O)C1 ZINC001043568463 801576468 /nfs/dbraw/zinc/57/64/68/801576468.db2.gz BNRYZFGDEFIKQB-LLVKDONJSA-N 1 2 251.330 -0.207 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CCc3nnnn3CC2)C1 ZINC001043932886 801604794 /nfs/dbraw/zinc/60/47/94/801604794.db2.gz OOHIALVKVMCZHH-NSHDSACASA-N 1 2 290.371 -0.046 20 30 CBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)CN2C(=O)CN(C)C2=O)C1 ZINC001044271827 801635972 /nfs/dbraw/zinc/63/59/72/801635972.db2.gz UMWBNMOORZIAIN-UHFFFAOYSA-N 1 2 294.355 -0.401 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)CN2C(=O)CCC2=O)C1 ZINC001044275374 801636348 /nfs/dbraw/zinc/63/63/48/801636348.db2.gz CKEYMYXGELJCIZ-UHFFFAOYSA-N 1 2 265.313 -0.536 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CCS(=O)(=O)N2)C1 ZINC001044306713 801639161 /nfs/dbraw/zinc/63/91/61/801639161.db2.gz DITNCWGAHWFRHG-JTQLQIEISA-N 1 2 273.358 -0.993 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cccc(C(N)=O)n2)C1 ZINC001044349423 801644110 /nfs/dbraw/zinc/64/41/10/801644110.db2.gz VCLYWXHHZOPSMQ-UHFFFAOYSA-N 1 2 286.335 -0.040 20 30 CBEDLO C#CC[NH2+][C@@H]1CCN(C(=O)Cc2ncn[nH]2)[C@@H](C)C1 ZINC001044819428 801671761 /nfs/dbraw/zinc/67/17/61/801671761.db2.gz ZOMSTNNHQURXNX-WDEREUQCSA-N 1 2 261.329 -0.051 20 30 CBEDLO C[N@@H+]1CCO[C@H](C(=O)NC2(C)CCN(CC#N)CC2)C1 ZINC001045397836 801696250 /nfs/dbraw/zinc/69/62/50/801696250.db2.gz PZEVZVSUHWOPFF-LBPRGKRZSA-N 1 2 280.372 -0.189 20 30 CBEDLO C[N@H+]1CCO[C@H](C(=O)NC2(C)CCN(CC#N)CC2)C1 ZINC001045397836 801696253 /nfs/dbraw/zinc/69/62/53/801696253.db2.gz PZEVZVSUHWOPFF-LBPRGKRZSA-N 1 2 280.372 -0.189 20 30 CBEDLO CO[C@@H](C)C(=O)N1CC[NH+]([C@@H]2CCN(CC#N)C2)CC1 ZINC001046008071 801722030 /nfs/dbraw/zinc/72/20/30/801722030.db2.gz NGNSNQDXIWWAAD-QWHCGFSZSA-N 1 2 280.372 -0.237 20 30 CBEDLO C[N@@H+]1CCO[C@@H](C(=O)N[C@@]2(C)CCN(CC#N)C2)C1 ZINC001046218000 801741659 /nfs/dbraw/zinc/74/16/59/801741659.db2.gz 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C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2n[nH]c(C)c2C)C1 ZINC001047326943 801836579 /nfs/dbraw/zinc/83/65/79/801836579.db2.gz AIIGLPXHLWZHMN-RYUDHWBXSA-N 1 2 276.340 -0.223 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2n[nH]c(C)c2C)C1 ZINC001047326943 801836583 /nfs/dbraw/zinc/83/65/83/801836583.db2.gz AIIGLPXHLWZHMN-RYUDHWBXSA-N 1 2 276.340 -0.223 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2nccn2CC)C1 ZINC001047366436 801852272 /nfs/dbraw/zinc/85/22/72/801852272.db2.gz YBSCWCWDYHLXGB-RYUDHWBXSA-N 1 2 276.340 -0.347 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2nccn2CC)C1 ZINC001047366436 801852278 /nfs/dbraw/zinc/85/22/78/801852278.db2.gz YBSCWCWDYHLXGB-RYUDHWBXSA-N 1 2 276.340 -0.347 20 30 CBEDLO C=CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cn(C)ccc2=O)C1 ZINC001047452331 801873579 /nfs/dbraw/zinc/87/35/79/801873579.db2.gz JPQVKJLIKKLQBS-JSGCOSHPSA-N 1 2 291.351 -0.312 20 30 CBEDLO C=CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cn(C)ccc2=O)C1 ZINC001047452331 801873587 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20 30 CBEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](O)[C@H](NC(=O)CC2CC2)C1 ZINC001190626131 823829841 /nfs/dbraw/zinc/82/98/41/823829841.db2.gz CARNXYHWKAYMMS-RAIGVLPGSA-N 1 2 293.367 -0.914 20 30 CBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](O)[C@H](NC(=O)CC2CC2)C1 ZINC001190626131 823829848 /nfs/dbraw/zinc/82/98/48/823829848.db2.gz CARNXYHWKAYMMS-RAIGVLPGSA-N 1 2 293.367 -0.914 20 30 CBEDLO CCCC(=O)N[C@@H]1C[N@H+](CC#CCOC)C[C@H]1O ZINC001190684665 823836288 /nfs/dbraw/zinc/83/62/88/823836288.db2.gz JCDWNNLVJKCCCB-VXGBXAGGSA-N 1 2 254.330 -0.402 20 30 CBEDLO CCCC(=O)N[C@@H]1C[N@@H+](CC#CCOC)C[C@H]1O ZINC001190684665 823836293 /nfs/dbraw/zinc/83/62/93/823836293.db2.gz JCDWNNLVJKCCCB-VXGBXAGGSA-N 1 2 254.330 -0.402 20 30 CBEDLO COCC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C=C(C)C)C1 ZINC001190870553 823856632 /nfs/dbraw/zinc/85/66/32/823856632.db2.gz JUKZYSWCUHRVCC-CHWSQXEVSA-N 1 2 266.341 -0.236 20 30 CBEDLO COCC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C=C(C)C)C1 ZINC001190870553 823856643 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INUHRIYBQLRNJZ-LLVKDONJSA-N 1 2 278.360 -0.022 20 30 CBEDLO C[N@@H+](CCC#N)C[C@H](O)CNCc1nnc(C2CC2)[nH]1 ZINC000582355893 355014899 /nfs/dbraw/zinc/01/48/99/355014899.db2.gz INUHRIYBQLRNJZ-LLVKDONJSA-N 1 2 278.360 -0.022 20 30 CBEDLO N#CC1(CC(=O)NCC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000590239891 355074696 /nfs/dbraw/zinc/07/46/96/355074696.db2.gz DEMAIOHZJMIZBT-UHFFFAOYSA-N 1 2 294.355 -0.755 20 30 CBEDLO N#CC1(CC(=O)N[C@@H](CO)C[NH+]2CCOCC2)CC1 ZINC000591833143 355113829 /nfs/dbraw/zinc/11/38/29/355113829.db2.gz JXMQBZAYSKZFFI-LLVKDONJSA-N 1 2 267.329 -0.510 20 30 CBEDLO Cc1cc(N2CCN(S(N)(=O)=O)CC2)c(C#N)c[nH+]1 ZINC000591818067 355114346 /nfs/dbraw/zinc/11/43/46/355114346.db2.gz CWTOXGOWCBTPIU-UHFFFAOYSA-N 1 2 281.341 -0.413 20 30 CBEDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)N1CC[C@](O)(CC#N)C1 ZINC000591913322 355118995 /nfs/dbraw/zinc/11/89/95/355118995.db2.gz ZINULSPQBSPGDU-GXTWGEPZSA-N 1 2 296.371 -0.233 20 30 CBEDLO COCC#CC[N@@H+]1CCC[C@@H]1C(=O)NCC(=O)OC ZINC000591377879 355094647 /nfs/dbraw/zinc/09/46/47/355094647.db2.gz DJLHNKWSMUROAA-LLVKDONJSA-N 1 2 268.313 -0.610 20 30 CBEDLO COCC#CC[N@H+]1CCC[C@@H]1C(=O)NCC(=O)OC ZINC000591377879 355094649 /nfs/dbraw/zinc/09/46/49/355094649.db2.gz DJLHNKWSMUROAA-LLVKDONJSA-N 1 2 268.313 -0.610 20 30 CBEDLO CCCNC(=O)NC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592144788 355133193 /nfs/dbraw/zinc/13/31/93/355133193.db2.gz ITWRRMDFGQBECR-LBPRGKRZSA-N 1 2 268.317 -0.427 20 30 CBEDLO CCCNC(=O)NC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592144788 355133196 /nfs/dbraw/zinc/13/31/96/355133196.db2.gz ITWRRMDFGQBECR-LBPRGKRZSA-N 1 2 268.317 -0.427 20 30 CBEDLO N#CC[C@@]1(O)CC[N@H+](CC(=O)NC[C@H]2CCCO2)C1 ZINC000592147585 355133385 /nfs/dbraw/zinc/13/33/85/355133385.db2.gz MHMJYDBDUGHVRU-DGCLKSJQSA-N 1 2 267.329 -0.368 20 30 CBEDLO N#CC[C@@]1(O)CC[N@@H+](CC(=O)NC[C@H]2CCCO2)C1 ZINC000592147585 355133388 /nfs/dbraw/zinc/13/33/88/355133388.db2.gz MHMJYDBDUGHVRU-DGCLKSJQSA-N 1 2 267.329 -0.368 20 30 CBEDLO CCOC(=O)CCCNC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592148439 355135056 /nfs/dbraw/zinc/13/50/56/355135056.db2.gz VBKWMKGLMLDBAD-CQSZACIVSA-N 1 2 297.355 -0.204 20 30 CBEDLO CCOC(=O)CCCNC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592148439 355135059 /nfs/dbraw/zinc/13/50/59/355135059.db2.gz VBKWMKGLMLDBAD-CQSZACIVSA-N 1 2 297.355 -0.204 20 30 CBEDLO Cn1cc(N2CC[C@@H]([N@@H+]3CC[C@@](O)(CC#N)C3)C2=O)cn1 ZINC000592151443 355135166 /nfs/dbraw/zinc/13/51/66/355135166.db2.gz OZWDGVVLVNBUKE-OCCSQVGLSA-N 1 2 289.339 -0.124 20 30 CBEDLO Cn1cc(N2CC[C@@H]([N@H+]3CC[C@@](O)(CC#N)C3)C2=O)cn1 ZINC000592151443 355135168 /nfs/dbraw/zinc/13/51/68/355135168.db2.gz OZWDGVVLVNBUKE-OCCSQVGLSA-N 1 2 289.339 -0.124 20 30 CBEDLO COC(=O)[C@H]1C[C@@H](O)C[N@H+](CC(=O)NC2(C#N)CCC2)C1 ZINC000592206096 355142475 /nfs/dbraw/zinc/14/24/75/355142475.db2.gz LZMXYNLJQGAHOC-WDEREUQCSA-N 1 2 295.339 -0.595 20 30 CBEDLO COC(=O)[C@H]1C[C@@H](O)C[N@@H+](CC(=O)NC2(C#N)CCC2)C1 ZINC000592206096 355142479 /nfs/dbraw/zinc/14/24/79/355142479.db2.gz LZMXYNLJQGAHOC-WDEREUQCSA-N 1 2 295.339 -0.595 20 30 CBEDLO COCC[N@@H+](CC(=O)NCC#N)C[C@@H](O)C(F)(F)F ZINC000594018116 355235280 /nfs/dbraw/zinc/23/52/80/355235280.db2.gz SDRPLDHIAFMMIW-MRVPVSSYSA-N 1 2 283.250 -0.502 20 30 CBEDLO COCC[N@H+](CC(=O)NCC#N)C[C@@H](O)C(F)(F)F ZINC000594018116 355235284 /nfs/dbraw/zinc/23/52/84/355235284.db2.gz SDRPLDHIAFMMIW-MRVPVSSYSA-N 1 2 283.250 -0.502 20 30 CBEDLO CC(C)(C)n1nnc(C[NH2+]CCn2cnc(C#N)n2)n1 ZINC000594939430 355269763 /nfs/dbraw/zinc/26/97/63/355269763.db2.gz BHFMUXJOESLWNU-UHFFFAOYSA-N 1 2 275.320 -0.319 20 30 CBEDLO C=CCNC(=O)NC(=O)CN1CCn2c[nH+]cc2C1 ZINC000595493682 355289573 /nfs/dbraw/zinc/28/95/73/355289573.db2.gz HSGAEIHKUCUXPL-UHFFFAOYSA-N 1 2 263.301 -0.290 20 30 CBEDLO CCN1CC[C@@H]([NH+]2CCN(C(=O)CC#N)CC2)C1=O ZINC000595512571 355290694 /nfs/dbraw/zinc/29/06/94/355290694.db2.gz PTNNFUAAHLCEEA-LLVKDONJSA-N 1 2 264.329 -0.335 20 30 CBEDLO N#Cc1ccc(CC[N@H+]2CCN(CC(N)=O)C(=O)C2)cc1 ZINC000595543137 355293778 /nfs/dbraw/zinc/29/37/78/355293778.db2.gz YOUQMCPQSKCNIL-UHFFFAOYSA-N 1 2 286.335 -0.270 20 30 CBEDLO N#Cc1ccc(CC[N@@H+]2CCN(CC(N)=O)C(=O)C2)cc1 ZINC000595543137 355293780 /nfs/dbraw/zinc/29/37/80/355293780.db2.gz YOUQMCPQSKCNIL-UHFFFAOYSA-N 1 2 286.335 -0.270 20 30 CBEDLO CC(=O)N1CC[NH+](CCNC(=O)[C@@H](C)CC#N)CC1 ZINC000596799398 355364770 /nfs/dbraw/zinc/36/47/70/355364770.db2.gz DCINAZKLPUMGIF-NSHDSACASA-N 1 2 266.345 -0.184 20 30 CBEDLO C[C@H](CC#N)C(=O)N1CC[NH+](C(C)(C)C(N)=O)CC1 ZINC000597316997 355379768 /nfs/dbraw/zinc/37/97/68/355379768.db2.gz BFTVHRDHKMUJEZ-SNVBAGLBSA-N 1 2 266.345 -0.056 20 30 CBEDLO N#Cc1ccsc1N1CC[C@@H]([NH+]2C[C@H](O)[C@@H](O)C2)C1=O ZINC000599531532 355496435 /nfs/dbraw/zinc/49/64/35/355496435.db2.gz ARJLNXUBUDLKDB-VWYCJHECSA-N 1 2 293.348 -0.238 20 30 CBEDLO CCC[N@H+](CC(=O)NCC#N)[C@@H]1CC(=O)N(C)C1=O ZINC000338329158 283103774 /nfs/dbraw/zinc/10/37/74/283103774.db2.gz QKQRJLKWZMKZGF-SECBINFHSA-N 1 2 266.301 -0.905 20 30 CBEDLO CCC[N@@H+](CC(=O)NCC#N)[C@@H]1CC(=O)N(C)C1=O ZINC000338329158 283103775 /nfs/dbraw/zinc/10/37/75/283103775.db2.gz QKQRJLKWZMKZGF-SECBINFHSA-N 1 2 266.301 -0.905 20 30 CBEDLO C[C@H]1C(=O)NCC[N@H+]1C[C@H](O)CC1(C#N)CCOCC1 ZINC000599282440 355476015 /nfs/dbraw/zinc/47/60/15/355476015.db2.gz QPKKBCLKVQJRJR-NWDGAFQWSA-N 1 2 281.356 -0.122 20 30 CBEDLO C[C@H]1C(=O)NCC[N@@H+]1C[C@H](O)CC1(C#N)CCOCC1 ZINC000599282440 355476017 /nfs/dbraw/zinc/47/60/17/355476017.db2.gz QPKKBCLKVQJRJR-NWDGAFQWSA-N 1 2 281.356 -0.122 20 30 CBEDLO C[C@H]1C(=O)NCC[N@H+]1C[C@@H](O)CC1(C#N)CCOCC1 ZINC000599282442 355476168 /nfs/dbraw/zinc/47/61/68/355476168.db2.gz QPKKBCLKVQJRJR-RYUDHWBXSA-N 1 2 281.356 -0.122 20 30 CBEDLO C[C@H]1C(=O)NCC[N@@H+]1C[C@@H](O)CC1(C#N)CCOCC1 ZINC000599282442 355476171 /nfs/dbraw/zinc/47/61/71/355476171.db2.gz QPKKBCLKVQJRJR-RYUDHWBXSA-N 1 2 281.356 -0.122 20 30 CBEDLO CN1CC[N@H+](C[C@H](O)CC2(C#N)CCOCC2)CC1=O ZINC000599298013 355477567 /nfs/dbraw/zinc/47/75/67/355477567.db2.gz OAAFPBQLDOKKCB-GFCCVEGCSA-N 1 2 281.356 -0.168 20 30 CBEDLO CN1CC[N@@H+](C[C@H](O)CC2(C#N)CCOCC2)CC1=O ZINC000599298013 355477570 /nfs/dbraw/zinc/47/75/70/355477570.db2.gz OAAFPBQLDOKKCB-GFCCVEGCSA-N 1 2 281.356 -0.168 20 30 CBEDLO C[C@H](CC#N)N(C)S(=O)(=O)C[C@@H]1C[N@H+](C)CCO1 ZINC000601336883 355588388 /nfs/dbraw/zinc/58/83/88/355588388.db2.gz PCLXWUCXUJCIEN-MNOVXSKESA-N 1 2 275.374 -0.119 20 30 CBEDLO C[C@H](CC#N)N(C)S(=O)(=O)C[C@@H]1C[N@@H+](C)CCO1 ZINC000601336883 355588394 /nfs/dbraw/zinc/58/83/94/355588394.db2.gz PCLXWUCXUJCIEN-MNOVXSKESA-N 1 2 275.374 -0.119 20 30 CBEDLO C[N@@H+]1CCO[C@H](CS(=O)(=O)N2CC[C@@](F)(C#N)C2)C1 ZINC000601400322 355593470 /nfs/dbraw/zinc/59/34/70/355593470.db2.gz QZZFRBYUZSFKCX-WDEREUQCSA-N 1 2 291.348 -0.416 20 30 CBEDLO C[N@H+]1CCO[C@H](CS(=O)(=O)N2CC[C@@](F)(C#N)C2)C1 ZINC000601400322 355593471 /nfs/dbraw/zinc/59/34/71/355593471.db2.gz QZZFRBYUZSFKCX-WDEREUQCSA-N 1 2 291.348 -0.416 20 30 CBEDLO CC[C@H](CC#N)NS(=O)(=O)C[C@H]1C[N@H+](C)CCO1 ZINC000601392778 355593486 /nfs/dbraw/zinc/59/34/86/355593486.db2.gz RPOFFMHTQOPONA-GHMZBOCLSA-N 1 2 275.374 -0.071 20 30 CBEDLO CC[C@H](CC#N)NS(=O)(=O)C[C@H]1C[N@@H+](C)CCO1 ZINC000601392778 355593488 /nfs/dbraw/zinc/59/34/88/355593488.db2.gz RPOFFMHTQOPONA-GHMZBOCLSA-N 1 2 275.374 -0.071 20 30 CBEDLO C[N@@H+]1CCO[C@H](CS(=O)(=O)N2CC(C)(C#N)C2)C1 ZINC000601408056 355594826 /nfs/dbraw/zinc/59/48/26/355594826.db2.gz KGTPUGPUKVMRBP-JTQLQIEISA-N 1 2 273.358 -0.508 20 30 CBEDLO C[N@H+]1CCO[C@H](CS(=O)(=O)N2CC(C)(C#N)C2)C1 ZINC000601408056 355594829 /nfs/dbraw/zinc/59/48/29/355594829.db2.gz KGTPUGPUKVMRBP-JTQLQIEISA-N 1 2 273.358 -0.508 20 30 CBEDLO C[N@@H+]1CCO[C@H](CS(=O)(=O)NCC2(C#N)CCC2)C1 ZINC000601444396 355597760 /nfs/dbraw/zinc/59/77/60/355597760.db2.gz RMRRAKVLLCAGNH-NSHDSACASA-N 1 2 287.385 -0.070 20 30 CBEDLO C[N@H+]1CCO[C@H](CS(=O)(=O)NCC2(C#N)CCC2)C1 ZINC000601444396 355597762 /nfs/dbraw/zinc/59/77/62/355597762.db2.gz RMRRAKVLLCAGNH-NSHDSACASA-N 1 2 287.385 -0.070 20 30 CBEDLO C[N@@H+]1CCN(S(=O)(=O)c2cccnc2C#N)[C@@H](CO)C1 ZINC000601469850 355600273 /nfs/dbraw/zinc/60/02/73/355600273.db2.gz WYXLMTPRBARJBK-SNVBAGLBSA-N 1 2 296.352 -0.750 20 30 CBEDLO C[N@H+]1CCN(S(=O)(=O)c2cccnc2C#N)[C@@H](CO)C1 ZINC000601469850 355600277 /nfs/dbraw/zinc/60/02/77/355600277.db2.gz WYXLMTPRBARJBK-SNVBAGLBSA-N 1 2 296.352 -0.750 20 30 CBEDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)N1CCN(CCC#N)CC1 ZINC000601619938 355606940 /nfs/dbraw/zinc/60/69/40/355606940.db2.gz FJLAAHVLABNOLV-ZDUSSCGKSA-N 1 2 295.387 -0.442 20 30 CBEDLO C[N@H+]1CCOC[C@@H]1CNC(=O)N1CCN(CCC#N)CC1 ZINC000601619938 355606941 /nfs/dbraw/zinc/60/69/41/355606941.db2.gz FJLAAHVLABNOLV-ZDUSSCGKSA-N 1 2 295.387 -0.442 20 30 CBEDLO C[N@@H+]1CCOC[C@H]1CNC(=O)N1CCO[C@@H](C#N)C1 ZINC000602372744 355648563 /nfs/dbraw/zinc/64/85/63/355648563.db2.gz NZWYBCGAYBCMSE-MNOVXSKESA-N 1 2 268.317 -0.749 20 30 CBEDLO C[N@H+]1CCOC[C@H]1CNC(=O)N1CCO[C@@H](C#N)C1 ZINC000602372744 355648567 /nfs/dbraw/zinc/64/85/67/355648567.db2.gz NZWYBCGAYBCMSE-MNOVXSKESA-N 1 2 268.317 -0.749 20 30 CBEDLO C=C(C)C[C@H](NC(=O)CN1CC[NH2+]CC1=O)C(=O)OC ZINC000602600837 355664743 /nfs/dbraw/zinc/66/47/43/355664743.db2.gz PIRWJNPSIGENKR-JTQLQIEISA-N 1 2 283.328 -0.958 20 30 CBEDLO CN(C)C(=O)COC1C[NH+](C[C@H](O)CC2(C#N)CC2)C1 ZINC000601957862 355622011 /nfs/dbraw/zinc/62/20/11/355622011.db2.gz KJZGNVKVQJEMAO-LLVKDONJSA-N 1 2 281.356 -0.170 20 30 CBEDLO CC(C)(C#N)C[C@@H](O)C[NH+]1CC(NS(C)(=O)=O)C1 ZINC000601961825 355622198 /nfs/dbraw/zinc/62/21/98/355622198.db2.gz AINAXOFWTHKACO-SNVBAGLBSA-N 1 2 275.374 -0.479 20 30 CBEDLO CN(C)C(=O)COC1C[NH+](C[C@@H](O)CC2(C#N)CC2)C1 ZINC000601957863 355622205 /nfs/dbraw/zinc/62/22/05/355622205.db2.gz KJZGNVKVQJEMAO-NSHDSACASA-N 1 2 281.356 -0.170 20 30 CBEDLO C=CCNC(=O)NC(=O)C[N@@H+](C)[C@@H]1CCCCN(C)C1=O ZINC000601971148 355622669 /nfs/dbraw/zinc/62/26/69/355622669.db2.gz UUOJTOXRXLKCPC-LLVKDONJSA-N 1 2 296.371 -0.059 20 30 CBEDLO C=CCNC(=O)NC(=O)C[N@H+](C)[C@@H]1CCCCN(C)C1=O ZINC000601971148 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/nfs/dbraw/zinc/31/24/36/420312436.db2.gz SCVCDCLHQCTOQJ-CHWSQXEVSA-N 1 2 281.356 -0.249 20 30 CBEDLO C#C[C@H]1COCCN1C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000491429162 420312713 /nfs/dbraw/zinc/31/27/13/420312713.db2.gz SCVCDCLHQCTOQJ-STQMWFEESA-N 1 2 281.356 -0.249 20 30 CBEDLO C=CCCn1cc(C[NH2+]CC(=O)N2CCOCC2)nn1 ZINC000657427849 420353655 /nfs/dbraw/zinc/35/36/55/420353655.db2.gz FSOHKDKADTZDPA-UHFFFAOYSA-N 1 2 279.344 -0.197 20 30 CBEDLO C[C@@H](Cn1cc[nH+]c1)NC(=O)NCCn1cnc(C#N)n1 ZINC000505704542 420354727 /nfs/dbraw/zinc/35/47/27/420354727.db2.gz DSZGDSFELPGWPZ-JTQLQIEISA-N 1 2 288.315 -0.266 20 30 CBEDLO C=CCCn1cc(C[NH2+][C@@H]2CCN(S(C)(=O)=O)C2)nn1 ZINC000657500341 420356053 /nfs/dbraw/zinc/35/60/53/420356053.db2.gz JCKHICHFZAHLJC-LLVKDONJSA-N 1 2 299.400 -0.022 20 30 CBEDLO C=CCCN(C)C(=O)C(=O)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000658667374 420384986 /nfs/dbraw/zinc/38/49/86/420384986.db2.gz WZBOFVYROGIZLS-CYBMUJFWSA-N 1 2 295.383 -0.046 20 30 CBEDLO C=CCOCCNC(=O)C(=O)Nc1ccc(N)[nH+]c1 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C=CCOCCNC(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000679491847 545028941 /nfs/dbraw/zinc/02/89/41/545028941.db2.gz ANMNNZCPMGBEOW-UHFFFAOYSA-N 1 2 271.361 -0.238 20 30 CBEDLO COCC#CC[N@H+]1CCCN(CCOC)C(=O)C1 ZINC000682548121 545058183 /nfs/dbraw/zinc/05/81/83/545058183.db2.gz HUKSDBRKNWHJHF-UHFFFAOYSA-N 1 2 254.330 -0.183 20 30 CBEDLO COCC#CC[N@@H+]1CCCN(CCOC)C(=O)C1 ZINC000682548121 545058184 /nfs/dbraw/zinc/05/81/84/545058184.db2.gz HUKSDBRKNWHJHF-UHFFFAOYSA-N 1 2 254.330 -0.183 20 30 CBEDLO C=CCn1cc(CNc2nc[nH+]c(N)c2OC)nn1 ZINC000573267010 420457298 /nfs/dbraw/zinc/45/72/98/420457298.db2.gz WYUAXEBLBWELMM-UHFFFAOYSA-N 1 2 261.289 0.457 20 30 CBEDLO C=CCn1cc(CNc2[nH+]cnc(N)c2OC)nn1 ZINC000573267010 420457303 /nfs/dbraw/zinc/45/73/03/420457303.db2.gz WYUAXEBLBWELMM-UHFFFAOYSA-N 1 2 261.289 0.457 20 30 CBEDLO CC(=O)N1CC[NH+](CCNc2cc(C#N)cnn2)CC1 ZINC000596076562 420487599 /nfs/dbraw/zinc/48/75/99/420487599.db2.gz ASHIZFJCOWKPHR-UHFFFAOYSA-N 1 2 274.328 -0.076 20 30 CBEDLO 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C#CCC[NH+]1CC(NC(=O)c2cn3c(n2)COCC3)C1 ZINC001030525091 799331501 /nfs/dbraw/zinc/33/15/01/799331501.db2.gz YCNVUGVBSIWNAN-UHFFFAOYSA-N 1 2 274.324 -0.149 20 30 CBEDLO N#CCN1CC(NC(=O)[C@H]2CCn3c[nH+]cc3C2)C1 ZINC001030544398 799335779 /nfs/dbraw/zinc/33/57/79/799335779.db2.gz LHNRVLPEEZDYNK-JTQLQIEISA-N 1 2 259.313 -0.231 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCN(C)C(=O)C2)C1 ZINC001030540620 799336053 /nfs/dbraw/zinc/33/60/53/799336053.db2.gz WLUSQEPENKATKD-NSHDSACASA-N 1 2 263.341 -0.322 20 30 CBEDLO C#CCN1CC(NC(=O)[C@@H]2CCn3cc[nH+]c3C2)C1 ZINC001030551971 799336926 /nfs/dbraw/zinc/33/69/26/799336926.db2.gz FXFKAALFXDLHLM-LLVKDONJSA-N 1 2 258.325 -0.121 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCC(=O)NC2)C1 ZINC001030589685 799342277 /nfs/dbraw/zinc/34/22/77/799342277.db2.gz DCBCRUOKIPHLOA-SNVBAGLBSA-N 1 2 251.330 -0.111 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)CN2CCCCC2=O)C1 ZINC001030602512 799349184 /nfs/dbraw/zinc/34/91/84/799349184.db2.gz WCHIQMCIEUCCKJ-UHFFFAOYSA-N 1 2 263.341 -0.177 20 30 CBEDLO C=CCC[NH+]1CC(NC(=O)c2ccc(S(N)(=O)=O)o2)C1 ZINC001030607799 799350062 /nfs/dbraw/zinc/35/00/62/799350062.db2.gz QZYBVEPDXFFTGC-UHFFFAOYSA-N 1 2 299.352 -0.083 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccnc3n[nH]nc32)C1 ZINC001030659360 799358184 /nfs/dbraw/zinc/35/81/84/799358184.db2.gz YLZMRXIEXZLFNU-UHFFFAOYSA-N 1 2 270.296 -0.210 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCc3nc(C)nn3C2)C1 ZINC001030721393 799366542 /nfs/dbraw/zinc/36/65/42/799366542.db2.gz IMZPGYQRZYQZNN-GFCCVEGCSA-N 1 2 287.367 -0.027 20 30 CBEDLO N#CCN1CC(NC(=O)[C@@H]2COCC[N@@H+]2CC2CCC2)C1 ZINC001030741864 799370541 /nfs/dbraw/zinc/37/05/41/799370541.db2.gz FSFWOMOANDIJTD-AWEZNQCLSA-N 1 2 292.383 -0.189 20 30 CBEDLO N#CCN1CC(NC(=O)[C@@H]2COCC[N@H+]2CC2CCC2)C1 ZINC001030741864 799370546 /nfs/dbraw/zinc/37/05/46/799370546.db2.gz FSFWOMOANDIJTD-AWEZNQCLSA-N 1 2 292.383 -0.189 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2c(C)nc[nH]c2=O)C1 ZINC001030821321 799389899 /nfs/dbraw/zinc/38/98/99/799389899.db2.gz CTZDNMQEJXJNNT-UHFFFAOYSA-N 1 2 260.297 -0.072 20 30 CBEDLO C#Cc1cncc(C(=O)NC2C[NH+](CCCO)C2)c1 ZINC001030928857 799411761 /nfs/dbraw/zinc/41/17/61/799411761.db2.gz FWFFHSVKLSCRKQ-UHFFFAOYSA-N 1 2 259.309 -0.141 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCCCC(=O)N2)C1 ZINC001030936762 799412391 /nfs/dbraw/zinc/41/23/91/799412391.db2.gz FYSZDFFZVAJKLI-LBPRGKRZSA-N 1 2 263.341 -0.131 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2c(C)c[nH]c2CC(N)=O)C1 ZINC001030990564 799426594 /nfs/dbraw/zinc/42/65/94/799426594.db2.gz MNLIPTMFBJATMO-UHFFFAOYSA-N 1 2 288.351 -0.212 20 30 CBEDLO N#CCN1CC(NC(=O)C2([NH+]3CCOCC3)CCCC2)C1 ZINC001031034422 799432257 /nfs/dbraw/zinc/43/22/57/799432257.db2.gz QRODKSASNMVNMK-UHFFFAOYSA-N 1 2 292.383 -0.045 20 30 CBEDLO C=CCn1cc(C(=O)NC2C[NH+]([C@@H](C)COC)C2)nn1 ZINC001031069738 799435759 /nfs/dbraw/zinc/43/57/59/799435759.db2.gz XOYZLCBMAMARMM-JTQLQIEISA-N 1 2 279.344 -0.087 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)C1 ZINC001031139235 799449861 /nfs/dbraw/zinc/44/98/61/799449861.db2.gz SJUTXQUAHSBNGI-UHFFFAOYSA-N 1 2 290.323 -0.438 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(OC)nn2)C1 ZINC001031201664 799457241 /nfs/dbraw/zinc/45/72/41/799457241.db2.gz ILUIHRZTEGXXKV-UHFFFAOYSA-N 1 2 260.297 -0.078 20 30 CBEDLO C#Cc1ccc(C(=O)NC2C[NH+](C[C@H](C)O)C2)cn1 ZINC001031278105 799469029 /nfs/dbraw/zinc/46/90/29/799469029.db2.gz FBXFNVLNHUTHGO-JTQLQIEISA-N 1 2 259.309 -0.142 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)Cc2nc3ncccn3n2)C1 ZINC001031387475 799481872 /nfs/dbraw/zinc/48/18/72/799481872.db2.gz HKICWGVGGLKEOE-UHFFFAOYSA-N 1 2 284.323 -0.510 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2COCCN2C(C)=O)C1 ZINC001031406344 799485925 /nfs/dbraw/zinc/48/59/25/799485925.db2.gz APAYCGPTORZACB-CYBMUJFWSA-N 1 2 281.356 -0.390 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(C(N)=O)cn2)C1 ZINC001031472652 799491833 /nfs/dbraw/zinc/49/18/33/799491833.db2.gz ZJJUZFHRAINQGP-UHFFFAOYSA-N 1 2 272.308 -0.382 20 30 CBEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2CC(=O)NC2=O)C1 ZINC001031495319 799495672 /nfs/dbraw/zinc/49/56/72/799495672.db2.gz KZXIESOTPBKTQC-QMMMGPOBSA-N 1 2 251.286 -0.974 20 30 CBEDLO CN(C)C(=O)C[NH+]1CC(CNC(=O)c2c[nH]c(C#N)c2)C1 ZINC001031622499 799520619 /nfs/dbraw/zinc/52/06/19/799520619.db2.gz QDSVRHDZGDBIFF-UHFFFAOYSA-N 1 2 289.339 -0.364 20 30 CBEDLO C[C@@H](C(N)=O)[NH+]1CC(CNC(=O)c2c[nH]c(C#N)c2)C1 ZINC001031622727 799521429 /nfs/dbraw/zinc/52/14/29/799521429.db2.gz FOOOCEUVCNGQQM-QMMMGPOBSA-N 1 2 275.312 -0.578 20 30 CBEDLO C=C(Cl)C[NH+]1CC(CNC(=O)[C@@H]2CN(C)C(=O)N2)C1 ZINC001031899624 799557696 /nfs/dbraw/zinc/55/76/96/799557696.db2.gz DQUZKKPYIGVJTE-JTQLQIEISA-N 1 2 286.763 -0.190 20 30 CBEDLO CC#CC[NH+]1CC(CNC(=O)C2=NC(=O)N(C)C2)C1 ZINC001031949944 799565833 /nfs/dbraw/zinc/56/58/33/799565833.db2.gz LSYQGRMNKTVNLE-UHFFFAOYSA-N 1 2 262.313 -0.189 20 30 CBEDLO C#Cc1cncc(C(=O)NCC2C[NH+]([C@@H](C)C(N)=O)C2)c1 ZINC001031963080 799566911 /nfs/dbraw/zinc/56/69/11/799566911.db2.gz DULGBLCTMYKSCX-JTQLQIEISA-N 1 2 286.335 -0.402 20 30 CBEDLO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC1C[NH+]([C@H](C)C(N)=O)C1 ZINC001032043710 799575158 /nfs/dbraw/zinc/57/51/58/799575158.db2.gz KLGQIUGGSYMDFX-WXHSDQCUSA-N 1 2 295.383 -0.111 20 30 CBEDLO CC#CCN1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1C[N@H+](C)CCO1 ZINC001032332407 799615511 /nfs/dbraw/zinc/61/55/11/799615511.db2.gz ULYUEONMUGRIPM-MELADBBJSA-N 1 2 277.368 -0.375 20 30 CBEDLO CC#CCN1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1C[N@@H+](C)CCO1 ZINC001032332407 799615514 /nfs/dbraw/zinc/61/55/14/799615514.db2.gz ULYUEONMUGRIPM-MELADBBJSA-N 1 2 277.368 -0.375 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2n[nH]nc2n1 ZINC001032434985 799626899 /nfs/dbraw/zinc/62/68/99/799626899.db2.gz CBYJJIVIOQQWPV-UWVGGRQHSA-N 1 2 282.307 -0.115 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccc2n[nH]nc2n1 ZINC001032434985 799626903 /nfs/dbraw/zinc/62/69/03/799626903.db2.gz CBYJJIVIOQQWPV-UWVGGRQHSA-N 1 2 282.307 -0.115 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc2n(n1)CCO2 ZINC001032448937 799629663 /nfs/dbraw/zinc/62/96/63/799629663.db2.gz CTMXGAGPUZRRFP-QWRGUYRKSA-N 1 2 272.308 -0.193 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc2n(n1)CCO2 ZINC001032448937 799629666 /nfs/dbraw/zinc/62/96/66/799629666.db2.gz CTMXGAGPUZRRFP-QWRGUYRKSA-N 1 2 272.308 -0.193 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)CN1CCCCC1=O ZINC001032495531 799634170 /nfs/dbraw/zinc/63/41/70/799634170.db2.gz OFTUJZAZUNBTIP-STQMWFEESA-N 1 2 275.352 -0.083 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)CN1CCCCC1=O ZINC001032495531 799634176 /nfs/dbraw/zinc/63/41/76/799634176.db2.gz OFTUJZAZUNBTIP-STQMWFEESA-N 1 2 275.352 -0.083 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC001032506928 799635810 /nfs/dbraw/zinc/63/58/10/799635810.db2.gz REQVRQSMJXHPMM-AGIUHOORSA-N 1 2 290.367 -0.305 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC001032506928 799635816 /nfs/dbraw/zinc/63/58/16/799635816.db2.gz REQVRQSMJXHPMM-AGIUHOORSA-N 1 2 290.367 -0.305 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CN(C)C(=O)N1 ZINC001032562643 799640642 /nfs/dbraw/zinc/64/06/42/799640642.db2.gz AFYCAGVNHZZSKC-SDDRHHMPSA-N 1 2 276.340 -0.682 20 30 CBEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CN(C)C(=O)N1 ZINC001032562643 799640645 /nfs/dbraw/zinc/64/06/45/799640645.db2.gz AFYCAGVNHZZSKC-SDDRHHMPSA-N 1 2 276.340 -0.682 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCC(=O)N1C ZINC001032582686 799645200 /nfs/dbraw/zinc/64/52/00/799645200.db2.gz KTHFZOOKDZRFHX-SDDRHHMPSA-N 1 2 261.325 -0.475 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCC(=O)N1C ZINC001032582686 799645205 /nfs/dbraw/zinc/64/52/05/799645205.db2.gz KTHFZOOKDZRFHX-SDDRHHMPSA-N 1 2 261.325 -0.475 20 30 CBEDLO C=C(Cl)C[N@H+]1CC[C@@H](N(C)C(=O)Cn2ncnn2)C1 ZINC001033079269 799714582 /nfs/dbraw/zinc/71/45/82/799714582.db2.gz WOOLVFKSMIJABM-SNVBAGLBSA-N 1 2 284.751 -0.042 20 30 CBEDLO C=C(Cl)C[N@@H+]1CC[C@@H](N(C)C(=O)Cn2ncnn2)C1 ZINC001033079269 799714587 /nfs/dbraw/zinc/71/45/87/799714587.db2.gz WOOLVFKSMIJABM-SNVBAGLBSA-N 1 2 284.751 -0.042 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)[C@H]2COCCO2)C1 ZINC001035294285 799879708 /nfs/dbraw/zinc/87/97/08/799879708.db2.gz JSFGJNQIJXYLHC-NWDGAFQWSA-N 1 2 270.329 -0.595 20 30 CBEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)[C@H]2COCCO2)C1 ZINC001035294285 799879715 /nfs/dbraw/zinc/87/97/15/799879715.db2.gz JSFGJNQIJXYLHC-NWDGAFQWSA-N 1 2 270.329 -0.595 20 30 CBEDLO C#CCC[N@@H+]1CCO[C@@H](CNC(=O)c2cn[nH]c2)C1 ZINC001035299790 799882415 /nfs/dbraw/zinc/88/24/15/799882415.db2.gz PPZRONUOZMLGFI-LBPRGKRZSA-N 1 2 262.313 -0.136 20 30 CBEDLO C#CCC[N@H+]1CCO[C@@H](CNC(=O)c2cn[nH]c2)C1 ZINC001035299790 799882422 /nfs/dbraw/zinc/88/24/22/799882422.db2.gz PPZRONUOZMLGFI-LBPRGKRZSA-N 1 2 262.313 -0.136 20 30 CBEDLO N#Cc1c[nH]c(C(=O)NC[C@@H]2C[N@H+](CCO)CCO2)c1 ZINC001035326971 799893938 /nfs/dbraw/zinc/89/39/38/799893938.db2.gz RJGRIURBAINBAJ-LLVKDONJSA-N 1 2 278.312 -0.691 20 30 CBEDLO 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CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ccn2nnnc2c1 ZINC001038586533 801218031 /nfs/dbraw/zinc/21/80/31/801218031.db2.gz QMIWWQOWDHSRDG-LBPRGKRZSA-N 1 2 284.323 -0.048 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(C)nc1OC ZINC001038595513 801222019 /nfs/dbraw/zinc/22/20/19/801222019.db2.gz FKTINTWUERDDGU-SNVBAGLBSA-N 1 2 262.313 -0.134 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(C)nc1OC ZINC001038595513 801222017 /nfs/dbraw/zinc/22/20/17/801222017.db2.gz FKTINTWUERDDGU-SNVBAGLBSA-N 1 2 262.313 -0.134 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccoc1CC(N)=O ZINC001038636642 801229360 /nfs/dbraw/zinc/22/93/60/801229360.db2.gz TYYAVPKGDKBELY-JTQLQIEISA-N 1 2 275.308 -0.255 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccoc1CC(N)=O ZINC001038636642 801229361 /nfs/dbraw/zinc/22/93/61/801229361.db2.gz TYYAVPKGDKBELY-JTQLQIEISA-N 1 2 275.308 -0.255 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCCC(=O)N1 ZINC001038701557 801239903 /nfs/dbraw/zinc/23/99/03/801239903.db2.gz KMIJDUDVALRXRZ-RYUDHWBXSA-N 1 2 263.341 -0.131 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCCC(=O)N1 ZINC001038701557 801239908 /nfs/dbraw/zinc/23/99/08/801239908.db2.gz KMIJDUDVALRXRZ-RYUDHWBXSA-N 1 2 263.341 -0.131 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CC[C@@H](C(N)=O)C1 ZINC001038711376 801241530 /nfs/dbraw/zinc/24/15/30/801241530.db2.gz VQFLDPHCZLIACA-GRYCIOLGSA-N 1 2 263.341 -0.288 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CC[C@@H](C(N)=O)C1 ZINC001038711376 801241535 /nfs/dbraw/zinc/24/15/35/801241535.db2.gz VQFLDPHCZLIACA-GRYCIOLGSA-N 1 2 263.341 -0.288 20 30 CBEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCN(C)S1(=O)=O ZINC001038799029 801250784 /nfs/dbraw/zinc/25/07/84/801250784.db2.gz AWNZFGPNDSVXFW-WDEREUQCSA-N 1 2 287.385 -0.603 20 30 CBEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCN(C)S1(=O)=O ZINC001038799029 801250787 /nfs/dbraw/zinc/25/07/87/801250787.db2.gz AWNZFGPNDSVXFW-WDEREUQCSA-N 1 2 287.385 -0.603 20 30 CBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nc2ncccn2n1 ZINC001038829129 801256309 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C#CC[N@H+]1CC[C@H]1CNC(=O)c1cccc(C(=O)NC)n1 ZINC001038978152 801273243 /nfs/dbraw/zinc/27/32/43/801273243.db2.gz BGMCNKZLGJMPMJ-NSHDSACASA-N 1 2 286.335 -0.122 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccc(C(=O)NC)n1 ZINC001038978152 801273251 /nfs/dbraw/zinc/27/32/51/801273251.db2.gz BGMCNKZLGJMPMJ-NSHDSACASA-N 1 2 286.335 -0.122 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCCC(=O)N1C ZINC001038985328 801273629 /nfs/dbraw/zinc/27/36/29/801273629.db2.gz SIINHNVFZLZUQZ-NWDGAFQWSA-N 1 2 263.341 -0.179 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCCC(=O)N1C ZINC001038985328 801273621 /nfs/dbraw/zinc/27/36/21/801273621.db2.gz SIINHNVFZLZUQZ-NWDGAFQWSA-N 1 2 263.341 -0.179 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CN(C(C)=O)CCO1 ZINC001038972223 801273991 /nfs/dbraw/zinc/27/39/91/801273991.db2.gz LQESIOCPUQNOPU-OLZOCXBDSA-N 1 2 279.340 -0.943 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CN(C(C)=O)CCO1 ZINC001038972223 801273994 /nfs/dbraw/zinc/27/39/94/801273994.db2.gz 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ZINC001041410561 801395768 /nfs/dbraw/zinc/39/57/68/801395768.db2.gz YBTOOAUHTJPYRC-OCCSQVGLSA-N 1 2 298.408 -0.023 20 30 CBEDLO C#CC[N@H+]1CC[C@@]2(CCN(C(=O)Cc3ncn[nH]3)C2)C1 ZINC001041778254 801420337 /nfs/dbraw/zinc/42/03/37/801420337.db2.gz VCDXVWTWKUIXTE-CQSZACIVSA-N 1 2 273.340 -0.095 20 30 CBEDLO C#CC[N@@H+]1CC[C@@]2(CCN(C(=O)Cc3ncn[nH]3)C2)C1 ZINC001041778254 801420342 /nfs/dbraw/zinc/42/03/42/801420342.db2.gz VCDXVWTWKUIXTE-CQSZACIVSA-N 1 2 273.340 -0.095 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]2CCN(C(=O)C3CS(=O)(=O)C3)C[C@H]21 ZINC001042077622 801442768 /nfs/dbraw/zinc/44/27/68/801442768.db2.gz MOMBKQPUQVYTAZ-DGCLKSJQSA-N 1 2 296.392 -0.413 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]2CCN(C(=O)C3CS(=O)(=O)C3)C[C@H]21 ZINC001042077622 801442773 /nfs/dbraw/zinc/44/27/73/801442773.db2.gz MOMBKQPUQVYTAZ-DGCLKSJQSA-N 1 2 296.392 -0.413 20 30 CBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cn2cnnn2)C1 ZINC001042455643 801471117 /nfs/dbraw/zinc/47/11/17/801471117.db2.gz ONUOGCXFJTXWOC-UHFFFAOYSA-N 1 2 250.306 -0.608 20 30 CBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)[C@H]2CCC(=O)N2)C1 ZINC001042542018 801487229 /nfs/dbraw/zinc/48/72/29/801487229.db2.gz IMECJDOAPJOOQD-LLVKDONJSA-N 1 2 251.330 -0.016 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2nnn(C)c2C)C1 ZINC001042567622 801492425 /nfs/dbraw/zinc/49/24/25/801492425.db2.gz LYYFJSLVUJRISV-UHFFFAOYSA-N 1 2 261.329 -0.097 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@@H]2COCCN2C)C1 ZINC001042633867 801499142 /nfs/dbraw/zinc/49/91/42/801499142.db2.gz AQJGZUPTOIENGZ-ZDUSSCGKSA-N 1 2 265.357 -0.517 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@H]2COCCN2C)C1 ZINC001042633865 801499568 /nfs/dbraw/zinc/49/95/68/801499568.db2.gz AQJGZUPTOIENGZ-CYBMUJFWSA-N 1 2 265.357 -0.517 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CC(=O)N(C)C2)C1 ZINC001042843779 801524181 /nfs/dbraw/zinc/52/41/81/801524181.db2.gz GDEIEVAFTUNTJN-SNVBAGLBSA-N 1 2 251.330 -0.207 20 30 CBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)C[C@@H]2NC(=O)NC2=O)C1 ZINC001042955693 801531956 /nfs/dbraw/zinc/53/19/56/801531956.db2.gz 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/nfs/dbraw/zinc/63/27/41/801632741.db2.gz CSCJSKNPQGXLMG-UHFFFAOYSA-N 1 2 293.371 -0.391 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2c[nH]c(C(N)=O)c2)C1 ZINC001044299065 801639369 /nfs/dbraw/zinc/63/93/69/801639369.db2.gz VAKFIUMXEAJXIS-UHFFFAOYSA-N 1 2 274.324 -0.107 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cccnc2C(N)=O)C1 ZINC001044325186 801642264 /nfs/dbraw/zinc/64/22/64/801642264.db2.gz BVCYOWHCBSMGKE-UHFFFAOYSA-N 1 2 286.335 -0.040 20 30 CBEDLO N#CCN1CC[C@H]([NH+]2CCN(C(=O)c3ncc[nH]3)CC2)C1 ZINC001046029312 801721432 /nfs/dbraw/zinc/72/14/32/801721432.db2.gz PLZMZICNZGGXPB-LBPRGKRZSA-N 1 2 288.355 -0.235 20 30 CBEDLO C=CCn1cc(C(=O)N[C@@]2(C)CC[N@H+](CC(N)=O)C2)nn1 ZINC001046681579 801784812 /nfs/dbraw/zinc/78/48/12/801784812.db2.gz PKIKLHKOBLLKCD-ZDUSSCGKSA-N 1 2 292.343 -0.856 20 30 CBEDLO C=CCn1cc(C(=O)N[C@@]2(C)CC[N@@H+](CC(N)=O)C2)nn1 ZINC001046681579 801784814 /nfs/dbraw/zinc/78/48/14/801784814.db2.gz PKIKLHKOBLLKCD-ZDUSSCGKSA-N 1 2 292.343 -0.856 20 30 CBEDLO 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RREPMJQMKPDQPU-LLVKDONJSA-N 1 2 261.329 -0.097 20 30 CBEDLO CC#CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CS(=O)(=O)C1 ZINC001027907622 799093939 /nfs/dbraw/zinc/09/39/39/799093939.db2.gz ZJAAMIVVSFOXEE-GFCCVEGCSA-N 1 2 284.381 -0.365 20 30 CBEDLO CC#CC[N@H+]1CCC[C@@H]1CNC(=O)C1CS(=O)(=O)C1 ZINC001027907622 799093945 /nfs/dbraw/zinc/09/39/45/799093945.db2.gz ZJAAMIVVSFOXEE-GFCCVEGCSA-N 1 2 284.381 -0.365 20 30 CBEDLO C#Cc1ccc(C(=O)NC[C@@H]2CCC[N@H+]2CC(N)=O)nc1 ZINC001028269072 799119604 /nfs/dbraw/zinc/11/96/04/799119604.db2.gz FLFFZBYYNQJBID-LBPRGKRZSA-N 1 2 286.335 -0.258 20 30 CBEDLO C#Cc1ccc(C(=O)NC[C@@H]2CCC[N@@H+]2CC(N)=O)nc1 ZINC001028269072 799119607 /nfs/dbraw/zinc/11/96/07/799119607.db2.gz FLFFZBYYNQJBID-LBPRGKRZSA-N 1 2 286.335 -0.258 20 30 CBEDLO C#CCCN1CC(NC(=O)[C@@H]2C[N@H+](C)CCO2)C1 ZINC001030182171 799259879 /nfs/dbraw/zinc/25/98/79/799259879.db2.gz JQONYHZQYJFSAY-LBPRGKRZSA-N 1 2 251.330 -0.859 20 30 CBEDLO C#CCCN1CC(NC(=O)[C@@H]2C[N@@H+](C)CCO2)C1 ZINC001030182171 799259883 /nfs/dbraw/zinc/25/98/83/799259883.db2.gz JQONYHZQYJFSAY-LBPRGKRZSA-N 1 2 251.330 -0.859 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H](C)N2C(=O)CCC2=O)C1 ZINC001030396178 799309136 /nfs/dbraw/zinc/30/91/36/799309136.db2.gz CJEMEKQIYCUUPM-JTQLQIEISA-N 1 2 277.324 -0.652 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)c2cc(=O)n(C)cn2)C1 ZINC001030465645 799320873 /nfs/dbraw/zinc/32/08/73/799320873.db2.gz ZJDNXZCZKOJKBC-UHFFFAOYSA-N 1 2 262.313 -0.230 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)C[C@@H]2CCN(C)C2=O)C1 ZINC001030493877 799326930 /nfs/dbraw/zinc/32/69/30/799326930.db2.gz XLKFJIPQJXKCMI-NSHDSACASA-N 1 2 263.341 -0.322 20 30 CBEDLO N#CCN1CC(NC(=O)[C@@H]2CCn3c[nH+]cc3C2)C1 ZINC001030544399 799336380 /nfs/dbraw/zinc/33/63/80/799336380.db2.gz LHNRVLPEEZDYNK-SNVBAGLBSA-N 1 2 259.313 -0.231 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)Cn2ccc(=O)[nH]c2=O)C1 ZINC001030621724 799352811 /nfs/dbraw/zinc/35/28/11/799352811.db2.gz PKZSSTVVSFIQRW-UHFFFAOYSA-N 1 2 278.312 -0.675 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCCN(C(N)=O)C2)C1 ZINC001030635423 799354425 /nfs/dbraw/zinc/35/44/25/799354425.db2.gz ZYUBZEFCWGRHIB-NSHDSACASA-N 1 2 278.356 -0.399 20 30 CBEDLO C#CCN1CC(NC(=O)[C@@H]2COCC[N@H+]2CCCC)C1 ZINC001030737753 799369161 /nfs/dbraw/zinc/36/91/61/799369161.db2.gz IVYNIJCTTFWQRT-AWEZNQCLSA-N 1 2 279.384 -0.079 20 30 CBEDLO C#CCN1CC(NC(=O)[C@@H]2COCC[N@@H+]2CCCC)C1 ZINC001030737753 799369169 /nfs/dbraw/zinc/36/91/69/799369169.db2.gz IVYNIJCTTFWQRT-AWEZNQCLSA-N 1 2 279.384 -0.079 20 30 CBEDLO C#CCN1CC(NC(=O)[C@H]2COCC[N@H+]2CCCC)C1 ZINC001030737754 799369224 /nfs/dbraw/zinc/36/92/24/799369224.db2.gz IVYNIJCTTFWQRT-CQSZACIVSA-N 1 2 279.384 -0.079 20 30 CBEDLO C#CCN1CC(NC(=O)[C@H]2COCC[N@@H+]2CCCC)C1 ZINC001030737754 799369231 /nfs/dbraw/zinc/36/92/31/799369231.db2.gz IVYNIJCTTFWQRT-CQSZACIVSA-N 1 2 279.384 -0.079 20 30 CBEDLO CCCC[N@@H+]1CCOC[C@@H]1C(=O)NC1CN(CC#N)C1 ZINC001030737817 799369410 /nfs/dbraw/zinc/36/94/10/799369410.db2.gz LCUWKMRTVNUHLV-CYBMUJFWSA-N 1 2 280.372 -0.189 20 30 CBEDLO CCCC[N@H+]1CCOC[C@@H]1C(=O)NC1CN(CC#N)C1 ZINC001030737817 799369413 /nfs/dbraw/zinc/36/94/13/799369413.db2.gz LCUWKMRTVNUHLV-CYBMUJFWSA-N 1 2 280.372 -0.189 20 30 CBEDLO C=CC[NH+]1CC(NC(=O)C[C@@H]2CCC(=O)N2C)C1 ZINC001030780055 799376367 /nfs/dbraw/zinc/37/63/67/799376367.db2.gz POQBXLFBHNGDBW-NSHDSACASA-N 1 2 251.330 -0.016 20 30 CBEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2CCC(=O)N2C)C1 ZINC001030780054 799377002 /nfs/dbraw/zinc/37/70/02/799377002.db2.gz POQBXLFBHNGDBW-LLVKDONJSA-N 1 2 251.330 -0.016 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CC[C@@H]2C(N)=O)C1 ZINC001030789176 799379189 /nfs/dbraw/zinc/37/91/89/799379189.db2.gz DQSOUSVPRHHTDN-QWRGUYRKSA-N 1 2 251.330 -0.126 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCC(=O)N2C)C1 ZINC001030799989 799384274 /nfs/dbraw/zinc/38/42/74/799384274.db2.gz NTXBXLHIAWUFKQ-NSHDSACASA-N 1 2 251.330 -0.016 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCN(C)C2=O)C1 ZINC001030812235 799388307 /nfs/dbraw/zinc/38/83/07/799388307.db2.gz KDWZVNBVPXLZRX-NSHDSACASA-N 1 2 251.330 -0.159 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCc3nnn(C)c3C2)C1 ZINC001030848860 799395837 /nfs/dbraw/zinc/39/58/37/799395837.db2.gz IZYKKRAZERIUKK-NSHDSACASA-N 1 2 287.367 -0.256 20 30 CBEDLO C#Cc1cncc(C(=O)NC2C[NH+](C[C@H](C)O)C2)c1 ZINC001030928381 799410964 /nfs/dbraw/zinc/41/09/64/799410964.db2.gz POWZLIYWRPDSCU-JTQLQIEISA-N 1 2 259.309 -0.142 20 30 CBEDLO C=CCC[NH+]1CC(NC(=O)c2c[nH]nc2S(N)(=O)=O)C1 ZINC001030934564 799411415 /nfs/dbraw/zinc/41/14/15/799411415.db2.gz BIZNJKXSBKZMTN-UHFFFAOYSA-N 1 2 299.356 -0.953 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)Cn2ccc(C)cc2=O)C1 ZINC001031032640 799431438 /nfs/dbraw/zinc/43/14/38/799431438.db2.gz FHDUUQBIKIORMF-UHFFFAOYSA-N 1 2 273.336 -0.020 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC001031041063 799432536 /nfs/dbraw/zinc/43/25/36/799432536.db2.gz ZGFNYPYCBDBLHE-UHFFFAOYSA-N 1 2 292.339 -0.926 20 30 CBEDLO C=CCn1cc(C(=O)NC2C[NH+](C[C@@H](C)OC)C2)nn1 ZINC001031070256 799435964 /nfs/dbraw/zinc/43/59/64/799435964.db2.gz VRMHMYKXADVQEF-SNVBAGLBSA-N 1 2 279.344 -0.087 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cnc(OC)nc2)C1 ZINC001031194190 799455421 /nfs/dbraw/zinc/45/54/21/799455421.db2.gz ADBSFPFLKAQQQP-UHFFFAOYSA-N 1 2 260.297 -0.078 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cn([C@@H]3CCOC3)nn2)C1 ZINC001031225377 799459207 /nfs/dbraw/zinc/45/92/07/799459207.db2.gz WLPIOVNHHUZZBH-GFCCVEGCSA-N 1 2 289.339 -0.323 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCCN2C(C)=O)C1 ZINC001031283184 799470024 /nfs/dbraw/zinc/47/00/24/799470024.db2.gz MFPPRZHKKMOMTB-ZDUSSCGKSA-N 1 2 263.341 -0.179 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(C(N)=O)nc2)C1 ZINC001031477510 799493025 /nfs/dbraw/zinc/49/30/25/799493025.db2.gz HRGZKATZZYQAIB-UHFFFAOYSA-N 1 2 272.308 -0.382 20 30 CBEDLO N#Cc1cc(C(=O)NCC2C[NH+](CC(N)=O)C2)c[nH]1 ZINC001031622483 799520585 /nfs/dbraw/zinc/52/05/85/799520585.db2.gz OMJWLRCTMQSWND-UHFFFAOYSA-N 1 2 261.285 -0.967 20 30 CBEDLO C#CCC[NH+]1CC(CNC(=O)[C@@H]2CCS(=O)(=O)C2)C1 ZINC001031825210 799549977 /nfs/dbraw/zinc/54/99/77/799549977.db2.gz HCCZLDCAUMOBHT-GFCCVEGCSA-N 1 2 284.381 -0.508 20 30 CBEDLO C#CC[NH+]1CC(CNC(=O)[C@@H]2CCCc3n[nH]nc32)C1 ZINC001031930574 799564486 /nfs/dbraw/zinc/56/44/86/799564486.db2.gz DGGQPSVAKSJJSA-LLVKDONJSA-N 1 2 273.340 -0.094 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCNC(=O)C1 ZINC001032353423 799616114 /nfs/dbraw/zinc/61/61/14/799616114.db2.gz WNVYWLLKBVAYPW-AVGNSLFASA-N 1 2 275.352 -0.179 20 30 CBEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCNC(=O)C1 ZINC001032353423 799616117 /nfs/dbraw/zinc/61/61/17/799616117.db2.gz WNVYWLLKBVAYPW-AVGNSLFASA-N 1 2 275.352 -0.179 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnnn1CC ZINC001032391318 799623271 /nfs/dbraw/zinc/62/32/71/799623271.db2.gz VCJMVLJJCLZEAZ-QWRGUYRKSA-N 1 2 259.313 -0.170 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnnn1CC ZINC001032391318 799623274 /nfs/dbraw/zinc/62/32/74/799623274.db2.gz VCJMVLJJCLZEAZ-QWRGUYRKSA-N 1 2 259.313 -0.170 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1nnc(C)[nH]1 ZINC001032397836 799624121 /nfs/dbraw/zinc/62/41/21/799624121.db2.gz PJKNADRGMDITDY-QWRGUYRKSA-N 1 2 259.313 -0.426 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1nnc(C)[nH]1 ZINC001032397836 799624124 /nfs/dbraw/zinc/62/41/24/799624124.db2.gz PJKNADRGMDITDY-QWRGUYRKSA-N 1 2 259.313 -0.426 20 30 CBEDLO CC[C@H](C(N)=O)[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C#CC1CC1 ZINC001032396704 799624418 /nfs/dbraw/zinc/62/44/18/799624418.db2.gz CTVNZRCZLJMISK-RWMBFGLXSA-N 1 2 275.352 -0.051 20 30 CBEDLO CC[C@H](C(N)=O)[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C#CC1CC1 ZINC001032396704 799624422 /nfs/dbraw/zinc/62/44/22/799624422.db2.gz CTVNZRCZLJMISK-RWMBFGLXSA-N 1 2 275.352 -0.051 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc(C(N)=O)cn1C ZINC001032499939 799636547 /nfs/dbraw/zinc/63/65/47/799636547.db2.gz ILZQRVSNNNGTDP-RYUDHWBXSA-N 1 2 286.335 -0.344 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc(C(N)=O)cn1C ZINC001032499939 799636551 /nfs/dbraw/zinc/63/65/51/799636551.db2.gz ILZQRVSNNNGTDP-RYUDHWBXSA-N 1 2 286.335 -0.344 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCCC(=O)N1 ZINC001032621404 799649745 /nfs/dbraw/zinc/64/97/45/799649745.db2.gz YGFPJCXKURBANS-AVGNSLFASA-N 1 2 275.352 -0.037 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCCC(=O)N1 ZINC001032621404 799649748 /nfs/dbraw/zinc/64/97/48/799649748.db2.gz YGFPJCXKURBANS-AVGNSLFASA-N 1 2 275.352 -0.037 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccnc2nc(C)nn21 ZINC001032729454 799661786 /nfs/dbraw/zinc/66/17/86/799661786.db2.gz CBSPUSAAKIBLQO-RYUDHWBXSA-N 1 2 296.334 -0.035 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccnc2nc(C)nn21 ZINC001032729454 799661792 /nfs/dbraw/zinc/66/17/92/799661792.db2.gz CBSPUSAAKIBLQO-RYUDHWBXSA-N 1 2 296.334 -0.035 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCCN1C(N)=O ZINC001032726210 799662183 /nfs/dbraw/zinc/66/21/83/799662183.db2.gz IKGWNNYBPYMQPJ-RWMBFGLXSA-N 1 2 290.367 -0.162 20 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C=C[C@@](C)(O)CC(=O)NC[C@H]1CC[N@@H+]1CC(=O)N(C)C ZINC001323230034 803994416 /nfs/dbraw/zinc/99/44/16/803994416.db2.gz GDMJEHPBTGZHMY-BXUZGUMPSA-N 1 2 283.372 -0.408 20 30 CBEDLO C[C@H](C#N)C(=O)NCC1([NH2+]Cc2nnnn2C)CC1 ZINC001323405517 804022277 /nfs/dbraw/zinc/02/22/77/804022277.db2.gz HLVPZIIIDYENDS-MRVPVSSYSA-N 1 2 263.305 -0.892 20 30 CBEDLO CCOCC(=O)N[C@]1(C)CC[N@H+](CC(=O)NCC#N)C1 ZINC001324571370 804170334 /nfs/dbraw/zinc/17/03/34/804170334.db2.gz KRUZDXNJCCBURE-CYBMUJFWSA-N 1 2 282.344 -0.757 20 30 CBEDLO CCOCC(=O)N[C@]1(C)CC[N@@H+](CC(=O)NCC#N)C1 ZINC001324571370 804170340 /nfs/dbraw/zinc/17/03/40/804170340.db2.gz KRUZDXNJCCBURE-CYBMUJFWSA-N 1 2 282.344 -0.757 20 30 CBEDLO C[C@@H](C#N)C(=O)N[C@]1(C)CC[N@H+](CC(=O)NCC#N)C1 ZINC001324589279 804172454 /nfs/dbraw/zinc/17/24/54/804172454.db2.gz NNWJXUSPDTZPPG-GXFFZTMASA-N 1 2 277.328 -0.634 20 30 CBEDLO C[C@@H](C#N)C(=O)N[C@]1(C)CC[N@@H+](CC(=O)NCC#N)C1 ZINC001324589279 804172459 /nfs/dbraw/zinc/17/24/59/804172459.db2.gz NNWJXUSPDTZPPG-GXFFZTMASA-N 1 2 277.328 -0.634 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@@]1(C)CC[N@H+](CC(=O)NCC#N)C1 ZINC001324589280 804173447 /nfs/dbraw/zinc/17/34/47/804173447.db2.gz NNWJXUSPDTZPPG-MFKMUULPSA-N 1 2 277.328 -0.634 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@@]1(C)CC[N@@H+](CC(=O)NCC#N)C1 ZINC001324589280 804173451 /nfs/dbraw/zinc/17/34/51/804173451.db2.gz NNWJXUSPDTZPPG-MFKMUULPSA-N 1 2 277.328 -0.634 20 30 CBEDLO N#CCC1(O)CN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)C1 ZINC001324674022 804185936 /nfs/dbraw/zinc/18/59/36/804185936.db2.gz URGVSQDHKLSMBB-SNVBAGLBSA-N 1 2 260.297 -0.068 20 30 CBEDLO C#CCCCCC(=O)NC[C@@H]1C[N@H+](CC(N)=O)CCCO1 ZINC001149565722 815001178 /nfs/dbraw/zinc/00/11/78/815001178.db2.gz GOUNXDLZDCLJOQ-CYBMUJFWSA-N 1 2 295.383 -0.128 20 30 CBEDLO C#CCCCCC(=O)NC[C@@H]1C[N@@H+](CC(N)=O)CCCO1 ZINC001149565722 815001184 /nfs/dbraw/zinc/00/11/84/815001184.db2.gz GOUNXDLZDCLJOQ-CYBMUJFWSA-N 1 2 295.383 -0.128 20 30 CBEDLO C=C(C)[C@@H](CO)[NH+]1CCN(C(=O)N2CCOCC2)CC1 ZINC001325179199 804254712 /nfs/dbraw/zinc/25/47/12/804254712.db2.gz FFMRGNILTGJTKM-CYBMUJFWSA-N 1 2 283.372 -0.007 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)c2cnsn2)C1 ZINC001325185327 804256093 /nfs/dbraw/zinc/25/60/93/804256093.db2.gz OYGGHVNAJMYFFW-UHFFFAOYSA-N 1 2 266.326 -0.662 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)[C@@H](C)OCC#C)C1 ZINC001325214531 804260546 /nfs/dbraw/zinc/26/05/46/804260546.db2.gz QOXVHXVYMAIFPP-GFCCVEGCSA-N 1 2 264.325 -0.789 20 30 CBEDLO O=C(C#CC1CC1)NCC1(O)C[NH+](CCCF)C1 ZINC001325209197 804260869 /nfs/dbraw/zinc/26/08/69/804260869.db2.gz ZQFDYERLJGCISQ-UHFFFAOYSA-N 1 2 254.305 -0.078 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)c2cccc3n[nH]nc32)C1 ZINC001325216698 804262228 /nfs/dbraw/zinc/26/22/28/804262228.db2.gz FGSORBWRCFYEGX-UHFFFAOYSA-N 1 2 299.334 -0.242 20 30 CBEDLO C=CCN1CC(O)(CNC(=O)[C@H]2CCn3c[nH+]cc3C2)C1 ZINC001325235087 804263978 /nfs/dbraw/zinc/26/39/78/804263978.db2.gz SPHYUJNXMLCALI-LBPRGKRZSA-N 1 2 290.367 -0.206 20 30 CBEDLO C=C(C)C[NH+]1CC(O)(CNC(=O)[C@@H](C)CC(N)=O)C1 ZINC001325245779 804265573 /nfs/dbraw/zinc/26/55/73/804265573.db2.gz FLLBVUBHCRCKIX-JTQLQIEISA-N 1 2 269.345 -0.763 20 30 CBEDLO C=CCN1C(=O)N=NC1S(=O)(=O)Cc1c[nH+]cn1C ZINC001325725994 804309824 /nfs/dbraw/zinc/30/98/24/804309824.db2.gz OKUAJGJTNHCIDJ-UHFFFAOYSA-N 1 2 283.313 -0.123 20 30 CBEDLO C=CCOCC(=O)N1CC[NH+]([C@@H]2CCN(C(C)=O)C2)CC1 ZINC001065679933 805092022 /nfs/dbraw/zinc/09/20/22/805092022.db2.gz DDCWCNUFXJXBKX-CQSZACIVSA-N 1 2 295.383 -0.046 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccn(C)c2)[C@@H](n2ccnn2)C1 ZINC001069910510 805162751 /nfs/dbraw/zinc/16/27/51/805162751.db2.gz YAMNZBBKOKHRHW-KGLIPLIRSA-N 1 2 298.350 -0.095 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccn(C)c2)[C@@H](n2ccnn2)C1 ZINC001069910510 805162755 /nfs/dbraw/zinc/16/27/55/805162755.db2.gz YAMNZBBKOKHRHW-KGLIPLIRSA-N 1 2 298.350 -0.095 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccnn2C)[C@@H](n2ccnn2)C1 ZINC001069902195 805162948 /nfs/dbraw/zinc/16/29/48/805162948.db2.gz LFIVPKHNXMWHQF-YPMHNXCESA-N 1 2 299.338 -0.700 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2ccnn2C)[C@@H](n2ccnn2)C1 ZINC001069902195 805162951 /nfs/dbraw/zinc/16/29/51/805162951.db2.gz LFIVPKHNXMWHQF-YPMHNXCESA-N 1 2 299.338 -0.700 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2cn(C)cn2)[C@@H](n2ccnn2)C1 ZINC001069909876 805163504 /nfs/dbraw/zinc/16/35/04/805163504.db2.gz UCWWJJUHDHGEKM-YPMHNXCESA-N 1 2 299.338 -0.700 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2cn(C)cn2)[C@@H](n2ccnn2)C1 ZINC001069909876 805163508 /nfs/dbraw/zinc/16/35/08/805163508.db2.gz UCWWJJUHDHGEKM-YPMHNXCESA-N 1 2 299.338 -0.700 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2nc(C)c[nH]2)[C@@H](n2ccnn2)C1 ZINC001070048362 805169142 /nfs/dbraw/zinc/16/91/42/805169142.db2.gz MZCMEMODOZBVOZ-NEPJUHHUSA-N 1 2 299.338 -0.402 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2nc(C)c[nH]2)[C@@H](n2ccnn2)C1 ZINC001070048362 805169159 /nfs/dbraw/zinc/16/91/59/805169159.db2.gz MZCMEMODOZBVOZ-NEPJUHHUSA-N 1 2 299.338 -0.402 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)Cc2ncc[nH]2)[C@@H](n2ccnn2)C1 ZINC001070060337 805170686 /nfs/dbraw/zinc/17/06/86/805170686.db2.gz QSQIKNODYYJADX-NEPJUHHUSA-N 1 2 299.338 -0.781 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)Cc2ncc[nH]2)[C@@H](n2ccnn2)C1 ZINC001070060337 805170696 /nfs/dbraw/zinc/17/06/96/805170696.db2.gz QSQIKNODYYJADX-NEPJUHHUSA-N 1 2 299.338 -0.781 20 30 CBEDLO Cn1c[nH+]cc1[C@@H]1CN(C(=O)c2ncc[nH]2)C[C@H]1NCC#N ZINC001070645344 805194309 /nfs/dbraw/zinc/19/43/09/805194309.db2.gz QGYKRPQLJCDYGF-GHMZBOCLSA-N 1 2 299.338 -0.135 20 30 CBEDLO C=CC[N@@H+]1CCNC(=O)CCN(C(=O)[C@H](O)C(C)C)CC1 ZINC001070961092 805207151 /nfs/dbraw/zinc/20/71/51/805207151.db2.gz LWLIDIGYWAUUJG-CQSZACIVSA-N 1 2 297.399 -0.160 20 30 CBEDLO C=CC[N@H+]1CCNC(=O)CCN(C(=O)[C@H](O)C(C)C)CC1 ZINC001070961092 805207155 /nfs/dbraw/zinc/20/71/55/805207155.db2.gz LWLIDIGYWAUUJG-CQSZACIVSA-N 1 2 297.399 -0.160 20 30 CBEDLO C#CC[N@H+]1CCC2(CN(C(=O)[C@@H]3CCS(=O)(=O)C3)C2)C1 ZINC001072903012 805344650 /nfs/dbraw/zinc/34/46/50/805344650.db2.gz KWGIBXHTGIXZLN-GFCCVEGCSA-N 1 2 296.392 -0.411 20 30 CBEDLO C#CC[N@@H+]1CCC2(CN(C(=O)[C@@H]3CCS(=O)(=O)C3)C2)C1 ZINC001072903012 805344656 /nfs/dbraw/zinc/34/46/56/805344656.db2.gz KWGIBXHTGIXZLN-GFCCVEGCSA-N 1 2 296.392 -0.411 20 30 CBEDLO C#CC[N@@H+]1CCCO[C@H](CNC(=O)C2=NC(=O)N(C)C2)C1 ZINC001073756326 805412341 /nfs/dbraw/zinc/41/23/41/805412341.db2.gz ZVWHDOIDFICEMX-LLVKDONJSA-N 1 2 292.339 -0.420 20 30 CBEDLO C#CC[N@H+]1CCCO[C@H](CNC(=O)C2=NC(=O)N(C)C2)C1 ZINC001073756326 805412350 /nfs/dbraw/zinc/41/23/50/805412350.db2.gz ZVWHDOIDFICEMX-LLVKDONJSA-N 1 2 292.339 -0.420 20 30 CBEDLO C#CCC[N@H+]1CCO[C@H]2CCN(C(=O)CC(N)=O)C[C@H]21 ZINC001074200279 805435542 /nfs/dbraw/zinc/43/55/42/805435542.db2.gz QTKBYKUSHMVDNA-NEPJUHHUSA-N 1 2 279.340 -0.813 20 30 CBEDLO C#CCC[N@@H+]1CCO[C@H]2CCN(C(=O)CC(N)=O)C[C@H]21 ZINC001074200279 805435547 /nfs/dbraw/zinc/43/55/47/805435547.db2.gz QTKBYKUSHMVDNA-NEPJUHHUSA-N 1 2 279.340 -0.813 20 30 CBEDLO N#CCN1CCO[C@@H]2CCN(C(=O)Cc3c[nH+]c[nH]3)C[C@H]21 ZINC001074345743 805442515 /nfs/dbraw/zinc/44/25/15/805442515.db2.gz GUNGUAIEJVJVGK-CHWSQXEVSA-N 1 2 289.339 -0.223 20 30 CBEDLO CC#CC(=O)NC1CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC001151968522 815099592 /nfs/dbraw/zinc/09/95/92/815099592.db2.gz BJMCHYUROQUADK-LLVKDONJSA-N 1 2 250.298 -0.094 20 30 CBEDLO C#CC[N@@H+](CC)[C@H](C)CNC(=O)C1CS(=O)(=O)C1 ZINC001153554396 815166906 /nfs/dbraw/zinc/16/69/06/815166906.db2.gz HBQIXFDITFAYIK-SNVBAGLBSA-N 1 2 272.370 -0.509 20 30 CBEDLO C#CC[N@H+](CC)[C@H](C)CNC(=O)C1CS(=O)(=O)C1 ZINC001153554396 815166909 /nfs/dbraw/zinc/16/69/09/815166909.db2.gz HBQIXFDITFAYIK-SNVBAGLBSA-N 1 2 272.370 -0.509 20 30 CBEDLO C=CCCC(=O)NCCC[NH2+]Cc1nnn(C)n1 ZINC001155580201 815298103 /nfs/dbraw/zinc/29/81/03/815298103.db2.gz VYAXCDHELJYBKI-UHFFFAOYSA-N 1 2 252.322 -0.228 20 30 CBEDLO C=CCOCCCC(=O)NCCC[NH2+]Cc1nnn(C)n1 ZINC001156159680 815342492 /nfs/dbraw/zinc/34/24/92/815342492.db2.gz FVLMJXVKXMZDOT-UHFFFAOYSA-N 1 2 296.375 -0.211 20 30 CBEDLO C#Cc1ccc(C(=O)N[C@H]2CC[N@H+](CC(N)=O)[C@@H]2C)cn1 ZINC001088991011 810370458 /nfs/dbraw/zinc/37/04/58/810370458.db2.gz CLLKMMLZINDTMP-MFKMUULPSA-N 1 2 286.335 -0.259 20 30 CBEDLO C#Cc1ccc(C(=O)N[C@H]2CC[N@@H+](CC(N)=O)[C@@H]2C)cn1 ZINC001088991011 810370463 /nfs/dbraw/zinc/37/04/63/810370463.db2.gz CLLKMMLZINDTMP-MFKMUULPSA-N 1 2 286.335 -0.259 20 30 CBEDLO C#CC[N@@H+]1CC[C@H](NC(=O)c2ncccc2O)[C@@H](O)C1 ZINC001090215568 810446148 /nfs/dbraw/zinc/44/61/48/810446148.db2.gz HBVDGZNTDMMBSD-JQWIXIFHSA-N 1 2 275.308 -0.415 20 30 CBEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2ncccc2O)[C@@H](O)C1 ZINC001090215568 810446150 /nfs/dbraw/zinc/44/61/50/810446150.db2.gz HBVDGZNTDMMBSD-JQWIXIFHSA-N 1 2 275.308 -0.415 20 30 CBEDLO C=C(Cl)C[N@H+]1CC[C@@H](NC(=O)c2ncn(C)n2)[C@H](O)C1 ZINC001090246080 810458975 /nfs/dbraw/zinc/45/89/75/810458975.db2.gz IOIUDOGKOCPRAA-NXEZZACHSA-N 1 2 299.762 -0.267 20 30 CBEDLO C=C(Cl)C[N@@H+]1CC[C@@H](NC(=O)c2ncn(C)n2)[C@H](O)C1 ZINC001090246080 810458979 /nfs/dbraw/zinc/45/89/79/810458979.db2.gz IOIUDOGKOCPRAA-NXEZZACHSA-N 1 2 299.762 -0.267 20 30 CBEDLO CC#CC[N@@H+]1CC[C@@H](NC(=O)C2=NC(=O)N(C)C2)[C@@H](O)C1 ZINC001090537617 810519326 /nfs/dbraw/zinc/51/93/26/810519326.db2.gz MTKUOFDEPDJLEY-PWSUYJOCSA-N 1 2 292.339 -0.686 20 30 CBEDLO CC#CC[N@H+]1CC[C@@H](NC(=O)C2=NC(=O)N(C)C2)[C@@H](O)C1 ZINC001090537617 810519331 /nfs/dbraw/zinc/51/93/31/810519331.db2.gz MTKUOFDEPDJLEY-PWSUYJOCSA-N 1 2 292.339 -0.686 20 30 CBEDLO C=C(Cl)C[N@H+]1CC[C@@H](NC(=O)c2cnn(C)n2)[C@H](O)C1 ZINC001090642822 810537297 /nfs/dbraw/zinc/53/72/97/810537297.db2.gz BQPYOZPRJRPGQM-MWLCHTKSSA-N 1 2 299.762 -0.267 20 30 CBEDLO C=C(Cl)C[N@@H+]1CC[C@@H](NC(=O)c2cnn(C)n2)[C@H](O)C1 ZINC001090642822 810537301 /nfs/dbraw/zinc/53/73/01/810537301.db2.gz BQPYOZPRJRPGQM-MWLCHTKSSA-N 1 2 299.762 -0.267 20 30 CBEDLO C=CC[N@@H+]1CC[C@H](NC(=O)c2nc[nH]n2)[C@H](O)C1 ZINC001090651575 810538186 /nfs/dbraw/zinc/53/81/86/810538186.db2.gz JEWICHYVNNINHY-DTWKUNHWSA-N 1 2 251.290 -0.844 20 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/nfs/dbraw/zinc/33/06/51/811330651.db2.gz UKZUXFGHLBVJOT-NSHDSACASA-N 1 2 286.339 -0.066 20 30 CBEDLO C#CCN1CC(n2cc(CNC(=O)Cc3c[nH]c[nH+]3)nn2)C1 ZINC001107214301 811334361 /nfs/dbraw/zinc/33/43/61/811334361.db2.gz RJEYYIQDAXUFKE-UHFFFAOYSA-N 1 2 299.338 -0.650 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@](C)(CNC(=O)[C@@H](C)NC(C)=O)C1 ZINC001107715413 811358108 /nfs/dbraw/zinc/35/81/08/811358108.db2.gz OSZZQQQELUTDIY-RISCZKNCSA-N 1 2 283.372 -0.096 20 30 CBEDLO C=CC[N@H+]1CCO[C@@](C)(CNC(=O)[C@@H](C)NC(C)=O)C1 ZINC001107715413 811358115 /nfs/dbraw/zinc/35/81/15/811358115.db2.gz OSZZQQQELUTDIY-RISCZKNCSA-N 1 2 283.372 -0.096 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@](C)(CNC(=O)[C@H](C)NC(C)=O)C1 ZINC001107715411 811359212 /nfs/dbraw/zinc/35/92/12/811359212.db2.gz OSZZQQQELUTDIY-FZMZJTMJSA-N 1 2 283.372 -0.096 20 30 CBEDLO C=CC[N@H+]1CCO[C@@](C)(CNC(=O)[C@H](C)NC(C)=O)C1 ZINC001107715411 811359223 /nfs/dbraw/zinc/35/92/23/811359223.db2.gz OSZZQQQELUTDIY-FZMZJTMJSA-N 1 2 283.372 -0.096 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@]1(C)C[N@H+](CCOCCO)CCO1 ZINC001107820918 811374509 /nfs/dbraw/zinc/37/45/09/811374509.db2.gz FWDIGRUKKVZWCY-TZMCWYRMSA-N 1 2 299.371 -0.638 20 30 CBEDLO C[C@H](C#N)C(=O)NC[C@]1(C)C[N@@H+](CCOCCO)CCO1 ZINC001107820918 811374520 /nfs/dbraw/zinc/37/45/20/811374520.db2.gz FWDIGRUKKVZWCY-TZMCWYRMSA-N 1 2 299.371 -0.638 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@](C)(CNC(=O)CC(N)=O)C1 ZINC001107830547 811379172 /nfs/dbraw/zinc/37/91/72/811379172.db2.gz PYFHZUJZNQCFKC-LBPRGKRZSA-N 1 2 255.318 -0.745 20 30 CBEDLO C=CC[N@H+]1CCO[C@@](C)(CNC(=O)CC(N)=O)C1 ZINC001107830547 811379181 /nfs/dbraw/zinc/37/91/81/811379181.db2.gz PYFHZUJZNQCFKC-LBPRGKRZSA-N 1 2 255.318 -0.745 20 30 CBEDLO CC#CC[N@@H+]1CCO[C@@](C)(CNC(=O)CC(=O)NCC)C1 ZINC001107884492 811386049 /nfs/dbraw/zinc/38/60/49/811386049.db2.gz JGRDPAZCGHMJQL-HNNXBMFYSA-N 1 2 295.383 -0.257 20 30 CBEDLO CC#CC[N@H+]1CCO[C@@](C)(CNC(=O)CC(=O)NCC)C1 ZINC001107884492 811386058 /nfs/dbraw/zinc/38/60/58/811386058.db2.gz 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/nfs/dbraw/zinc/39/30/31/811393031.db2.gz RMRWQXZZBNWCEY-GXFFZTMASA-N 1 2 283.328 -0.512 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@](C)(CNC(=O)c2ncn(C)n2)C1 ZINC001107918968 811395289 /nfs/dbraw/zinc/39/52/89/811395289.db2.gz ZKXKJMQLNQPZKR-ZDUSSCGKSA-N 1 2 279.344 -0.178 20 30 CBEDLO C=CC[N@H+]1CCO[C@@](C)(CNC(=O)c2ncn(C)n2)C1 ZINC001107918968 811395297 /nfs/dbraw/zinc/39/52/97/811395297.db2.gz ZKXKJMQLNQPZKR-ZDUSSCGKSA-N 1 2 279.344 -0.178 20 30 CBEDLO CC#CC[N@@H+]1CCO[C@](C)(CNC(=O)Cn2nccn2)C1 ZINC001107972088 811400242 /nfs/dbraw/zinc/40/02/42/811400242.db2.gz FJUBKBQDUBETLC-CQSZACIVSA-N 1 2 291.355 -0.492 20 30 CBEDLO CC#CC[N@H+]1CCO[C@](C)(CNC(=O)Cn2nccn2)C1 ZINC001107972088 811400250 /nfs/dbraw/zinc/40/02/50/811400250.db2.gz FJUBKBQDUBETLC-CQSZACIVSA-N 1 2 291.355 -0.492 20 30 CBEDLO C=CC[N@@H+]1CCO[C@](C)(CNC(=O)[C@@H]2CCCNC2=O)C1 ZINC001108010517 811402437 /nfs/dbraw/zinc/40/24/37/811402437.db2.gz VNYGGFYYEBCOEA-IUODEOHRSA-N 1 2 295.383 -0.094 20 30 CBEDLO C=CC[N@H+]1CCO[C@](C)(CNC(=O)[C@@H]2CCCNC2=O)C1 ZINC001108010517 811402442 /nfs/dbraw/zinc/40/24/42/811402442.db2.gz VNYGGFYYEBCOEA-IUODEOHRSA-N 1 2 295.383 -0.094 20 30 CBEDLO CC#CC[N@@H+]1CCO[C@](C)(CNC(=O)CNC(=O)NC)C1 ZINC001107981791 811403008 /nfs/dbraw/zinc/40/30/08/811403008.db2.gz GKMWALKMDASDSK-CQSZACIVSA-N 1 2 296.371 -0.854 20 30 CBEDLO CC#CC[N@H+]1CCO[C@](C)(CNC(=O)CNC(=O)NC)C1 ZINC001107981791 811403013 /nfs/dbraw/zinc/40/30/13/811403013.db2.gz GKMWALKMDASDSK-CQSZACIVSA-N 1 2 296.371 -0.854 20 30 CBEDLO C=CC[N@@H+]1CCO[C@](C)(CNC(=O)[C@@H]2CCN(C)C2=O)C1 ZINC001108147242 811415437 /nfs/dbraw/zinc/41/54/37/811415437.db2.gz ZSQFXIPHIDZSCB-SWLSCSKDSA-N 1 2 295.383 -0.142 20 30 CBEDLO C=CC[N@H+]1CCO[C@](C)(CNC(=O)[C@@H]2CCN(C)C2=O)C1 ZINC001108147242 811415441 /nfs/dbraw/zinc/41/54/41/811415441.db2.gz ZSQFXIPHIDZSCB-SWLSCSKDSA-N 1 2 295.383 -0.142 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@](C)(CNC(=O)c2nnn(C)n2)C1 ZINC001108135546 811415768 /nfs/dbraw/zinc/41/57/68/811415768.db2.gz 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C=CC[NH+]1CC(N2C[C@H](NC(=O)[C@@H](C)COC)CC2=O)C1 ZINC001108523678 811456325 /nfs/dbraw/zinc/45/63/25/811456325.db2.gz ODVLTYAJCZRWEI-NWDGAFQWSA-N 1 2 295.383 -0.144 20 30 CBEDLO C[C@@H](CNc1ccnc(C#N)n1)NC(=O)Cc1c[nH]c[nH+]1 ZINC001108718777 811465917 /nfs/dbraw/zinc/46/59/17/811465917.db2.gz UHDDFFBLANCPHD-VIFPVBQESA-N 1 2 285.311 -0.347 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(=O)N(C)C ZINC001109080313 811484011 /nfs/dbraw/zinc/48/40/11/811484011.db2.gz QMQLKEOGNDHMOZ-WYUUTHIRSA-N 1 2 278.356 -0.044 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(=O)N(C)C ZINC001109080313 811484016 /nfs/dbraw/zinc/48/40/16/811484016.db2.gz QMQLKEOGNDHMOZ-WYUUTHIRSA-N 1 2 278.356 -0.044 20 30 CBEDLO N#CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)C1CC1)C2 ZINC001110222486 811514085 /nfs/dbraw/zinc/51/40/85/811514085.db2.gz QQOIIHJNTQVTFZ-UTUOFQBUSA-N 1 2 276.340 -0.242 20 30 CBEDLO N#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)C1CC1)C2 ZINC001110222486 811514090 /nfs/dbraw/zinc/51/40/90/811514090.db2.gz QQOIIHJNTQVTFZ-UTUOFQBUSA-N 1 2 276.340 -0.242 20 30 CBEDLO C=CCOCC[NH+]1CCN(C(=O)c2cnn(C)c2N)CC1 ZINC001112783961 811596048 /nfs/dbraw/zinc/59/60/48/811596048.db2.gz KDLFPVNBKWGOIY-UHFFFAOYSA-N 1 2 293.371 -0.037 20 30 CBEDLO C#CCO[C@H](C)C(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC001112846389 811604660 /nfs/dbraw/zinc/60/46/60/811604660.db2.gz NTMJAMJBFBWUMX-CYBMUJFWSA-N 1 2 291.355 -0.539 20 30 CBEDLO CC#CC[NH+]1CCN(C(=O)CN(C)S(C)(=O)=O)CC1 ZINC001112915387 811610177 /nfs/dbraw/zinc/61/01/77/811610177.db2.gz OLLPOYAFEUFZAO-UHFFFAOYSA-N 1 2 287.385 -0.955 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cnn(C)n3)C[C@H]21 ZINC001114066940 811714742 /nfs/dbraw/zinc/71/47/42/811714742.db2.gz KGXWWGACRLXZGS-YJQGPUDQSA-N 1 2 274.328 -0.479 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cnn(C)n3)C[C@H]21 ZINC001114066940 811714745 /nfs/dbraw/zinc/71/47/45/811714745.db2.gz KGXWWGACRLXZGS-YJQGPUDQSA-N 1 2 274.328 -0.479 20 30 CBEDLO 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288.351 -0.373 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2cnn3c2CCCC3)[C@@H](O)C1 ZINC001083923243 806462357 /nfs/dbraw/zinc/46/23/57/806462357.db2.gz ZTEAZCFIULCJKM-OCCSQVGLSA-N 1 2 288.351 -0.373 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)C(=O)N2CCC[C@H]2CC)[C@@H](O)C1 ZINC001083929637 806464611 /nfs/dbraw/zinc/46/46/11/806464611.db2.gz FBWKAYYOGNVYHV-UPJWGTAASA-N 1 2 293.367 -0.818 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)C(=O)N2CCC[C@H]2CC)[C@@H](O)C1 ZINC001083929637 806464616 /nfs/dbraw/zinc/46/46/16/806464616.db2.gz FBWKAYYOGNVYHV-UPJWGTAASA-N 1 2 293.367 -0.818 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)C(=O)N2CC[C@H](C)C2)[C@@H](O)C1 ZINC001083933913 806465693 /nfs/dbraw/zinc/46/56/93/806465693.db2.gz XYQQTYPETQFGGB-XQQFMLRXSA-N 1 2 293.367 -0.961 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)C(=O)N2CC[C@H](C)C2)[C@@H](O)C1 ZINC001083933913 806465697 /nfs/dbraw/zinc/46/56/97/806465697.db2.gz XYQQTYPETQFGGB-XQQFMLRXSA-N 1 2 293.367 -0.961 20 30 CBEDLO 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806470186 /nfs/dbraw/zinc/47/01/86/806470186.db2.gz XPBHNIDXGDZANH-BNOWGMLFSA-N 1 2 273.336 -0.020 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2[nH]nc3ccccc32)[C@@H](O)C1 ZINC001084019428 806475049 /nfs/dbraw/zinc/47/50/49/806475049.db2.gz WRRTZHSQZMJNIV-OLZOCXBDSA-N 1 2 284.319 -0.029 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2[nH]nc3ccccc32)[C@@H](O)C1 ZINC001084019428 806475055 /nfs/dbraw/zinc/47/50/55/806475055.db2.gz WRRTZHSQZMJNIV-OLZOCXBDSA-N 1 2 284.319 -0.029 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)c2cncnc2C2CC2)[C@@H](O)C1 ZINC001084010572 806475837 /nfs/dbraw/zinc/47/58/37/806475837.db2.gz BBEGKBPWVIRLIT-OLZOCXBDSA-N 1 2 286.335 -0.238 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2cncnc2C2CC2)[C@@H](O)C1 ZINC001084010572 806475841 /nfs/dbraw/zinc/47/58/41/806475841.db2.gz BBEGKBPWVIRLIT-OLZOCXBDSA-N 1 2 286.335 -0.238 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2ccnc(C)n2)[C@@H](O)C1 ZINC001084069074 806483288 /nfs/dbraw/zinc/48/32/88/806483288.db2.gz UNXSMMMDIPYXGU-NEPJUHHUSA-N 1 2 260.297 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C#CCC[N@H+]1CC[C@@H]1CN(C)C(=O)C1CS(=O)(=O)C1 ZINC001085615218 806586914 /nfs/dbraw/zinc/58/69/14/806586914.db2.gz GGXITQAWJAGLQQ-GFCCVEGCSA-N 1 2 284.381 -0.413 20 30 CBEDLO C#CCC[N@@H+]1CC[C@@H]1CN(C)C(=O)C1CS(=O)(=O)C1 ZINC001085615218 806586922 /nfs/dbraw/zinc/58/69/22/806586922.db2.gz GGXITQAWJAGLQQ-GFCCVEGCSA-N 1 2 284.381 -0.413 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CN(C)C(=O)c1ccc2nnnn2c1 ZINC001085720925 806600462 /nfs/dbraw/zinc/60/04/62/806600462.db2.gz IFZONBLJQBKOSP-GFCCVEGCSA-N 1 2 284.323 -0.096 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CN(C)C(=O)c1ccc2nnnn2c1 ZINC001085720925 806600470 /nfs/dbraw/zinc/60/04/70/806600470.db2.gz IFZONBLJQBKOSP-GFCCVEGCSA-N 1 2 284.323 -0.096 20 30 CBEDLO C#CC[N@H+]1CC[C@@H]1CN(C)C(=O)c1cc(C(N)=O)c[nH]1 ZINC001085895522 806623867 /nfs/dbraw/zinc/62/38/67/806623867.db2.gz DNISXCFZDVLXPU-LLVKDONJSA-N 1 2 274.324 -0.107 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H]1CN(C)C(=O)c1cc(C(N)=O)c[nH]1 ZINC001085895522 806623875 /nfs/dbraw/zinc/62/38/75/806623875.db2.gz 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/nfs/dbraw/zinc/27/69/70/799276970.db2.gz WCGPOZSYOQSCCC-UHFFFAOYSA-N 1 2 251.330 -0.159 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H](C)N2C(=O)CCC2=O)C1 ZINC001030397920 799308547 /nfs/dbraw/zinc/30/85/47/799308547.db2.gz ROAZZYPNXBRMJI-SNVBAGLBSA-N 1 2 279.340 -0.100 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CC(=O)N(CC)C2)C1 ZINC001030398869 799310463 /nfs/dbraw/zinc/31/04/63/799310463.db2.gz KYOCXWWGXXNRSX-NSHDSACASA-N 1 2 263.341 -0.322 20 30 CBEDLO C#CCN1CC(NC(=O)[C@@H]2CCn3c[nH+]cc3C2)C1 ZINC001030544454 799335262 /nfs/dbraw/zinc/33/52/62/799335262.db2.gz MQBDTCPKGFDPSZ-LLVKDONJSA-N 1 2 258.325 -0.121 20 30 CBEDLO C#CCN1CC(NC(=O)[C@H]2CCn3cc[nH+]c3C2)C1 ZINC001030551973 799336980 /nfs/dbraw/zinc/33/69/80/799336980.db2.gz FXFKAALFXDLHLM-NSHDSACASA-N 1 2 258.325 -0.121 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)CN2CCN(C)C(=O)C2)C1 ZINC001030558990 799339273 /nfs/dbraw/zinc/33/92/73/799339273.db2.gz XBVHDTNDNYXWGJ-UHFFFAOYSA-N 1 2 280.372 -0.863 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cc3c(=O)[nH]c(C)cn3n2)C1 ZINC001030741639 799370407 /nfs/dbraw/zinc/37/04/07/799370407.db2.gz BSWHZWBMOYQYDA-UHFFFAOYSA-N 1 2 299.334 -0.232 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCNC(=O)CC2)C1 ZINC001030744583 799370470 /nfs/dbraw/zinc/37/04/70/799370470.db2.gz MGZPNVJWLGHZEQ-NSHDSACASA-N 1 2 263.341 -0.274 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@]2(C)CCC(=O)NC2)C1 ZINC001030823335 799390390 /nfs/dbraw/zinc/39/03/90/799390390.db2.gz DINUTLFWHGICJM-CQSZACIVSA-N 1 2 263.341 -0.274 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccoc2CC(N)=O)C1 ZINC001030853332 799398055 /nfs/dbraw/zinc/39/80/55/799398055.db2.gz XHNJTXKABRDPHR-UHFFFAOYSA-N 1 2 275.308 -0.255 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H](C)[C@H]2CCC(=O)N2)C1 ZINC001030988882 799425622 /nfs/dbraw/zinc/42/56/22/799425622.db2.gz HLSWXYXKTFMHSU-CMPLNLGQSA-N 1 2 263.341 -0.275 20 30 CBEDLO C=CCn1cc(C(=O)NC2C[NH+](C[C@H](C)O)C2)nn1 ZINC001031070291 799435635 /nfs/dbraw/zinc/43/56/35/799435635.db2.gz XCMFXYAASVASLR-VIFPVBQESA-N 1 2 265.317 -0.741 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2ccc3n[nH]c(=O)n3c2)C1 ZINC001031094306 799437775 /nfs/dbraw/zinc/43/77/75/799437775.db2.gz CPRJFNCZOVUMGJ-UHFFFAOYSA-N 1 2 285.307 -0.128 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)c2cn([C@H]3CCOC3)nn2)C1 ZINC001031225378 799459468 /nfs/dbraw/zinc/45/94/68/799459468.db2.gz WLPIOVNHHUZZBH-LBPRGKRZSA-N 1 2 289.339 -0.323 20 30 CBEDLO C=CCC[NH+]1CC(NC(=O)c2cc(=O)n3[nH]cnc3n2)C1 ZINC001031253880 799464153 /nfs/dbraw/zinc/46/41/53/799464153.db2.gz UFLISANARHOBHK-UHFFFAOYSA-N 1 2 288.311 -0.592 20 30 CBEDLO C#CCOc1ncccc1C(=O)NC1C[NH+](C[C@H](C)O)C1 ZINC001031275861 799467647 /nfs/dbraw/zinc/46/76/47/799467647.db2.gz BXTTXYWXDDRJEQ-NSHDSACASA-N 1 2 289.335 -0.112 20 30 CBEDLO C#Cc1ccc(C(=O)NC2C[NH+](C[C@@H](C)O)C2)nc1 ZINC001031278211 799468799 /nfs/dbraw/zinc/46/87/99/799468799.db2.gz HNEWMBGAFFYHCT-SNVBAGLBSA-N 1 2 259.309 -0.142 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCCC(=O)N2C)C1 ZINC001031328314 799473173 /nfs/dbraw/zinc/47/31/73/799473173.db2.gz UPZXUXAVCLJKHR-GFCCVEGCSA-N 1 2 263.341 -0.179 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H](C2CC2)N2CCOCC2)C1 ZINC001031420890 799488011 /nfs/dbraw/zinc/48/80/11/799488011.db2.gz VQPYKDXHAAITNA-HNNXBMFYSA-N 1 2 291.395 -0.079 20 30 CBEDLO C[C@@H](C(N)=O)[NH+]1CC(CNC(=O)c2cc(C#N)c[nH]2)C1 ZINC001031602536 799517216 /nfs/dbraw/zinc/51/72/16/799517216.db2.gz GLOBDEROMSPGQZ-QMMMGPOBSA-N 1 2 275.312 -0.578 20 30 CBEDLO C=C[C@@H]1OCCC[C@H]1C(=O)NCC1C[NH+](CC(N)=O)C1 ZINC001031680093 799532647 /nfs/dbraw/zinc/53/26/47/799532647.db2.gz RZVJYRTVPDFMFH-NEPJUHHUSA-N 1 2 281.356 -0.499 20 30 CBEDLO C#CC[NH+]1CC(CNC(=O)c2cc(=O)c(OC)c[nH]2)C1 ZINC001031849759 799550756 /nfs/dbraw/zinc/55/07/56/799550756.db2.gz YOVLFECSYFIIKV-UHFFFAOYSA-N 1 2 275.308 -0.322 20 30 CBEDLO C#Cc1ccc(C(=O)NCC2C[NH+](CC(N)=O)C2)cc1 ZINC001031892248 799556331 /nfs/dbraw/zinc/55/63/31/799556331.db2.gz SZTWBKUNNZDKLU-UHFFFAOYSA-N 1 2 271.320 -0.185 20 30 CBEDLO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC1C[NH+]([C@@H](C)C(N)=O)C1 ZINC001032043709 799575132 /nfs/dbraw/zinc/57/51/32/799575132.db2.gz KLGQIUGGSYMDFX-DRZSPHRISA-N 1 2 295.383 -0.111 20 30 CBEDLO C#Cc1ccc(C(=O)NCC2C[NH+]([C@@H]3CCNC3=O)C2)cn1 ZINC001032137105 799585944 /nfs/dbraw/zinc/58/59/44/799585944.db2.gz KZLLAWFMNFCYRA-CQSZACIVSA-N 1 2 298.346 -0.387 20 30 CBEDLO C[C@H](C#N)C(=O)N1C[C@@H]2C[C@H]1C[N@@H+]2CCN1CCNC1=O ZINC001032318429 799611905 /nfs/dbraw/zinc/61/19/05/799611905.db2.gz NGQIOHLXQBYWQQ-WOPDTQHZSA-N 1 2 291.355 -0.544 20 30 CBEDLO C[C@H](C#N)C(=O)N1C[C@@H]2C[C@H]1C[N@H+]2CCN1CCNC1=O ZINC001032318429 799611909 /nfs/dbraw/zinc/61/19/09/799611909.db2.gz NGQIOHLXQBYWQQ-WOPDTQHZSA-N 1 2 291.355 -0.544 20 30 CBEDLO CC#CCN1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1C[N@H+](C)CCO1 ZINC001032332391 799615199 /nfs/dbraw/zinc/61/51/99/799615199.db2.gz ULYUEONMUGRIPM-IHRRRGAJSA-N 1 2 277.368 -0.375 20 30 CBEDLO CC#CCN1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC001032332391 799615201 /nfs/dbraw/zinc/61/52/01/799615201.db2.gz ULYUEONMUGRIPM-IHRRRGAJSA-N 1 2 277.368 -0.375 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)CN1CCOCC1 ZINC001032360642 799616154 /nfs/dbraw/zinc/61/61/54/799616154.db2.gz PSXLFNBFNOINRH-STQMWFEESA-N 1 2 263.341 -0.763 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)CN1CCOCC1 ZINC001032360642 799616157 /nfs/dbraw/zinc/61/61/57/799616157.db2.gz PSXLFNBFNOINRH-STQMWFEESA-N 1 2 263.341 -0.763 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1COC(=O)N1 ZINC001032384986 799621025 /nfs/dbraw/zinc/62/10/25/799621025.db2.gz ZXEBSPHTWNAYQM-GARJFASQSA-N 1 2 263.297 -0.597 20 30 CBEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1COC(=O)N1 ZINC001032384986 799621028 /nfs/dbraw/zinc/62/10/28/799621028.db2.gz ZXEBSPHTWNAYQM-GARJFASQSA-N 1 2 263.297 -0.597 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cn1nccn1 ZINC001032425069 799626595 /nfs/dbraw/zinc/62/65/95/799626595.db2.gz BOMCQBHYLVVNAU-RYUDHWBXSA-N 1 2 259.313 -0.414 20 30 CBEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cn1nccn1 ZINC001032425069 799626598 /nfs/dbraw/zinc/62/65/98/799626598.db2.gz BOMCQBHYLVVNAU-RYUDHWBXSA-N 1 2 259.313 -0.414 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@H]1CCC(=O)NC1 ZINC001032441379 799628081 /nfs/dbraw/zinc/62/80/81/799628081.db2.gz OIEOAYKDGOMCQH-AGIUHOORSA-N 1 2 275.352 -0.179 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@H]1CCC(=O)NC1 ZINC001032441379 799628086 /nfs/dbraw/zinc/62/80/86/799628086.db2.gz OIEOAYKDGOMCQH-AGIUHOORSA-N 1 2 275.352 -0.179 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCC(=O)N1 ZINC001032463507 799630933 /nfs/dbraw/zinc/63/09/33/799630933.db2.gz VWIPXQZRMNFYBW-RWMBFGLXSA-N 1 2 275.352 -0.037 20 30 CBEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCC(=O)N1 ZINC001032463507 799630935 /nfs/dbraw/zinc/63/09/35/799630935.db2.gz VWIPXQZRMNFYBW-RWMBFGLXSA-N 1 2 275.352 -0.037 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCN(C)C(=O)C1 ZINC001032481984 799632687 /nfs/dbraw/zinc/63/26/87/799632687.db2.gz HGRZWJMEFNPILF-AVGNSLFASA-N 1 2 275.352 -0.227 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCN(C)C(=O)C1 ZINC001032481984 799632691 /nfs/dbraw/zinc/63/26/91/799632691.db2.gz HGRZWJMEFNPILF-AVGNSLFASA-N 1 2 275.352 -0.227 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1ccc(C(N)=O)nc1 ZINC001032475558 799633229 /nfs/dbraw/zinc/63/32/29/799633229.db2.gz WULOSHUOQCMDCW-STQMWFEESA-N 1 2 298.346 -0.359 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1ccc(C(N)=O)nc1 ZINC001032475558 799633234 /nfs/dbraw/zinc/63/32/34/799633234.db2.gz WULOSHUOQCMDCW-STQMWFEESA-N 1 2 298.346 -0.359 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCC(=O)NC1 ZINC001032491088 799634661 /nfs/dbraw/zinc/63/46/61/799634661.db2.gz KJOOQIMEHYILHK-WOPDTQHZSA-N 1 2 261.325 -0.569 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCC(=O)NC1 ZINC001032491088 799634663 /nfs/dbraw/zinc/63/46/63/799634663.db2.gz KJOOQIMEHYILHK-WOPDTQHZSA-N 1 2 261.325 -0.569 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc(OC)n(C)n1 ZINC001032511603 799636117 /nfs/dbraw/zinc/63/61/17/799636117.db2.gz USTBGYKPZYTGJL-QWRGUYRKSA-N 1 2 274.324 -0.039 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cc(OC)n(C)n1 ZINC001032511603 799636118 /nfs/dbraw/zinc/63/61/18/799636118.db2.gz USTBGYKPZYTGJL-QWRGUYRKSA-N 1 2 274.324 -0.039 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C)CNC(=O)C1 ZINC001032538062 799637832 /nfs/dbraw/zinc/63/78/32/799637832.db2.gz JIVJKLVXIRGFFY-SLEUVZQESA-N 1 2 275.352 -0.179 20 30 CBEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C)CNC(=O)C1 ZINC001032538062 799637836 /nfs/dbraw/zinc/63/78/36/799637836.db2.gz JIVJKLVXIRGFFY-SLEUVZQESA-N 1 2 275.352 -0.179 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@]1(C)CCC(=O)NC1 ZINC001032579840 799645474 /nfs/dbraw/zinc/64/54/74/799645474.db2.gz BCITUSQCOIXFDP-SLEUVZQESA-N 1 2 275.352 -0.179 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@]1(C)CCC(=O)NC1 ZINC001032579840 799645478 /nfs/dbraw/zinc/64/54/78/799645478.db2.gz BCITUSQCOIXFDP-SLEUVZQESA-N 1 2 275.352 -0.179 20 30 CBEDLO N#Cc1cccc(C[N@H+]2C[C@@H]3C[C@H]2CN3C(=O)C(N)=O)c1 ZINC001032596945 799646157 /nfs/dbraw/zinc/64/61/57/799646157.db2.gz XWEINWKXGOMURW-STQMWFEESA-N 1 2 284.319 -0.171 20 30 CBEDLO N#Cc1cccc(C[N@@H+]2C[C@@H]3C[C@H]2CN3C(=O)C(N)=O)c1 ZINC001032596945 799646162 /nfs/dbraw/zinc/64/61/62/799646162.db2.gz XWEINWKXGOMURW-STQMWFEESA-N 1 2 284.319 -0.171 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCCC(=O)N1 ZINC001032621405 799649018 /nfs/dbraw/zinc/64/90/18/799649018.db2.gz YGFPJCXKURBANS-RWMBFGLXSA-N 1 2 275.352 -0.037 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCCC(=O)N1 ZINC001032621405 799649023 /nfs/dbraw/zinc/64/90/23/799649023.db2.gz YGFPJCXKURBANS-RWMBFGLXSA-N 1 2 275.352 -0.037 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC[C@@H](C(N)=O)C1 ZINC001032631151 799652032 /nfs/dbraw/zinc/65/20/32/799652032.db2.gz NRBIDYWTMXJKER-VOAKCMCISA-N 1 2 275.352 -0.194 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CC[C@@H](C(N)=O)C1 ZINC001032631151 799652035 /nfs/dbraw/zinc/65/20/35/799652035.db2.gz NRBIDYWTMXJKER-VOAKCMCISA-N 1 2 275.352 -0.194 20 30 CBEDLO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCN(C)S1(=O)=O ZINC001032677274 799654638 /nfs/dbraw/zinc/65/46/38/799654638.db2.gz ZFOKXEXUVVZAFH-SDDRHHMPSA-N 1 2 299.396 -0.509 20 30 CBEDLO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCN(C)S1(=O)=O ZINC001032677274 799654640 /nfs/dbraw/zinc/65/46/40/799654640.db2.gz ZFOKXEXUVVZAFH-SDDRHHMPSA-N 1 2 299.396 -0.509 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)CCn1cnccc1=O ZINC001032705642 799659901 /nfs/dbraw/zinc/65/99/01/799659901.db2.gz DHZQECJXZMLWRP-STQMWFEESA-N 1 2 286.335 -0.448 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)CCn1cnccc1=O ZINC001032705642 799659902 /nfs/dbraw/zinc/65/99/02/799659902.db2.gz DHZQECJXZMLWRP-STQMWFEESA-N 1 2 286.335 -0.448 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1cncn1C ZINC001032731655 799662292 /nfs/dbraw/zinc/66/22/92/799662292.db2.gz NQOTXXOEESWYCU-STQMWFEESA-N 1 2 258.325 -0.119 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1cncn1C ZINC001032731655 799662296 /nfs/dbraw/zinc/66/22/96/799662296.db2.gz NQOTXXOEESWYCU-STQMWFEESA-N 1 2 258.325 -0.119 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC001032730950 799662591 /nfs/dbraw/zinc/66/25/91/799662591.db2.gz VDPIMSLCYMHIRT-WOPDTQHZSA-N 1 2 285.351 -0.172 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC001032730950 799662595 /nfs/dbraw/zinc/66/25/95/799662595.db2.gz VDPIMSLCYMHIRT-WOPDTQHZSA-N 1 2 285.351 -0.172 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCc2nncn2C1 ZINC001032799149 799669713 /nfs/dbraw/zinc/66/97/13/799669713.db2.gz WXZPRIXRUDXFRP-AGIUHOORSA-N 1 2 285.351 -0.241 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCc2nncn2C1 ZINC001032799149 799669718 /nfs/dbraw/zinc/66/97/18/799669718.db2.gz WXZPRIXRUDXFRP-AGIUHOORSA-N 1 2 285.351 -0.241 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn(C)c(=O)n1C ZINC001032805099 799670282 /nfs/dbraw/zinc/67/02/82/799670282.db2.gz ICVXZGMGAJOWPF-QWRGUYRKSA-N 1 2 274.324 -0.744 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn(C)c(=O)n1C ZINC001032805099 799670285 /nfs/dbraw/zinc/67/02/85/799670285.db2.gz ICVXZGMGAJOWPF-QWRGUYRKSA-N 1 2 274.324 -0.744 20 30 CBEDLO C=CCn1cc(C(=O)N(C)[C@H]2CC[N@H+](CC(N)=O)C2)nn1 ZINC001033485029 799758454 /nfs/dbraw/zinc/75/84/54/799758454.db2.gz VRYVPRPMEBYNJX-JTQLQIEISA-N 1 2 292.343 -0.904 20 30 CBEDLO C=CCn1cc(C(=O)N(C)[C@H]2CC[N@@H+](CC(N)=O)C2)nn1 ZINC001033485029 799758462 /nfs/dbraw/zinc/75/84/62/799758462.db2.gz VRYVPRPMEBYNJX-JTQLQIEISA-N 1 2 292.343 -0.904 20 30 CBEDLO C#Cc1ccc(C(=O)N(C)[C@@H]2CC[N@H+](CC(N)=O)C2)nc1 ZINC001033592328 799769531 /nfs/dbraw/zinc/76/95/31/799769531.db2.gz GAQGNHFVGLNXQV-GFCCVEGCSA-N 1 2 286.335 -0.306 20 30 CBEDLO C#Cc1ccc(C(=O)N(C)[C@@H]2CC[N@@H+](CC(N)=O)C2)nc1 ZINC001033592328 799769536 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/nfs/dbraw/zinc/15/17/72/613151772.db2.gz DMWZACCNHBXEFV-UHFFFAOYSA-N 1 2 261.329 -0.095 20 30 CBEDLO C#CC[N@@H+]1CCCN(C(=O)CCc2c[nH]nn2)CC1 ZINC000981988787 613151773 /nfs/dbraw/zinc/15/17/73/613151773.db2.gz DMWZACCNHBXEFV-UHFFFAOYSA-N 1 2 261.329 -0.095 20 30 CBEDLO C#Cc1ccc(C(=O)N[C@@H](C)C2C[NH+](CC(N)=O)C2)cn1 ZINC000970767837 613182826 /nfs/dbraw/zinc/18/28/26/613182826.db2.gz WJRCVWUCFCKZOB-JTQLQIEISA-N 1 2 286.335 -0.402 20 30 CBEDLO C#CC[N@@H+]1CCO[C@@]2(CCN(C(=O)Cn3nccn3)C2)C1 ZINC000972400326 613210998 /nfs/dbraw/zinc/21/09/98/613210998.db2.gz SQFWMCRXWFJIPV-AWEZNQCLSA-N 1 2 289.339 -0.785 20 30 CBEDLO C#CC[N@H+]1CCO[C@@]2(CCN(C(=O)Cn3nccn3)C2)C1 ZINC000972400326 613210999 /nfs/dbraw/zinc/21/09/99/613210999.db2.gz SQFWMCRXWFJIPV-AWEZNQCLSA-N 1 2 289.339 -0.785 20 30 CBEDLO C#CC[N@@H+]1CCO[C@]2(CCN(C(=O)C3(C(N)=O)CC3)C2)C1 ZINC000972528218 613211958 /nfs/dbraw/zinc/21/19/58/613211958.db2.gz KFWVTMUAZMRNTR-CQSZACIVSA-N 1 2 291.351 -0.812 20 30 CBEDLO C#CC[N@H+]1CCO[C@]2(CCN(C(=O)C3(C(N)=O)CC3)C2)C1 ZINC000972528218 613211959 /nfs/dbraw/zinc/21/19/59/613211959.db2.gz KFWVTMUAZMRNTR-CQSZACIVSA-N 1 2 291.351 -0.812 20 30 CBEDLO C#CC[N@@H+]1CCO[C@]2(CCN(C(=O)[C@H]3CCNC3=O)C2)C1 ZINC000972494999 613212899 /nfs/dbraw/zinc/21/28/99/613212899.db2.gz WCUUFCDLDLHBSH-SWLSCSKDSA-N 1 2 291.351 -0.941 20 30 CBEDLO C#CC[N@H+]1CCO[C@]2(CCN(C(=O)[C@H]3CCNC3=O)C2)C1 ZINC000972494999 613212900 /nfs/dbraw/zinc/21/29/00/613212900.db2.gz WCUUFCDLDLHBSH-SWLSCSKDSA-N 1 2 291.351 -0.941 20 30 CBEDLO C#CC[N@@H+]1CCO[C@]2(CCN(C(=O)[C@H](C)OC)C2)C1 ZINC000972282815 613212941 /nfs/dbraw/zinc/21/29/41/613212941.db2.gz VRULYRJZWUEVMD-GXTWGEPZSA-N 1 2 266.341 -0.042 20 30 CBEDLO C#CC[N@H+]1CCO[C@]2(CCN(C(=O)[C@H](C)OC)C2)C1 ZINC000972282815 613212942 /nfs/dbraw/zinc/21/29/42/613212942.db2.gz VRULYRJZWUEVMD-GXTWGEPZSA-N 1 2 266.341 -0.042 20 30 CBEDLO C#CC[N@H+]1CC[C@@H](C)[C@@H](NC(=O)Cc2nnc[nH]2)C1 ZINC000968516597 613214492 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20 30 CBEDLO C#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C1CCS(=O)(=O)CC1 ZINC000961907633 613313719 /nfs/dbraw/zinc/31/37/19/613313719.db2.gz CQMQIPVATLVRMW-ITGUQSILSA-N 1 2 296.392 -0.509 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C1CCS(=O)(=O)CC1 ZINC000961907633 613313721 /nfs/dbraw/zinc/31/37/21/613313721.db2.gz CQMQIPVATLVRMW-ITGUQSILSA-N 1 2 296.392 -0.509 20 30 CBEDLO C=C(Cl)C[N@H+]1C[C@@H](O)[C@@H](CNC(=O)c2cnon2)C1 ZINC000958513162 613380102 /nfs/dbraw/zinc/38/01/02/613380102.db2.gz VKBZSTUWDORJLI-WCBMZHEXSA-N 1 2 286.719 -0.155 20 30 CBEDLO C=C(Cl)C[N@@H+]1C[C@@H](O)[C@@H](CNC(=O)c2cnon2)C1 ZINC000958513162 613380103 /nfs/dbraw/zinc/38/01/03/613380103.db2.gz VKBZSTUWDORJLI-WCBMZHEXSA-N 1 2 286.719 -0.155 20 30 CBEDLO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[N@@H+]([C@@H](C)C(N)=O)CC1 ZINC000981989442 613462905 /nfs/dbraw/zinc/46/29/05/613462905.db2.gz CTMUQNMHALRXCH-XQQFMLRXSA-N 1 2 295.383 -0.014 20 30 CBEDLO C=C[C@@H]1OCC[C@H]1C(=O)N1CCC[N@H+]([C@@H](C)C(N)=O)CC1 ZINC000981989442 613462906 /nfs/dbraw/zinc/46/29/06/613462906.db2.gz CTMUQNMHALRXCH-XQQFMLRXSA-N 1 2 295.383 -0.014 20 30 CBEDLO CC#CC[N@@H+]1CCCC2(CN(C(=O)CS(C)(=O)=O)C2)C1 ZINC000981652605 613542382 /nfs/dbraw/zinc/54/23/82/613542382.db2.gz KJOKKPPOWJPKPQ-UHFFFAOYSA-N 1 2 298.408 -0.021 20 30 CBEDLO CC#CC[N@H+]1CCCC2(CN(C(=O)CS(C)(=O)=O)C2)C1 ZINC000981652605 613542384 /nfs/dbraw/zinc/54/23/84/613542384.db2.gz KJOKKPPOWJPKPQ-UHFFFAOYSA-N 1 2 298.408 -0.021 20 30 CBEDLO C=CC[NH+]1CC(N(CC)C(=O)[C@@H]2CN(C)C(=O)N2)C1 ZINC000951167036 613654333 /nfs/dbraw/zinc/65/43/33/613654333.db2.gz UDQAAOOCLMDPNW-NSHDSACASA-N 1 2 266.345 -0.271 20 30 CBEDLO C=CC[NH+]1CC(N(CC)C(=O)[C@H]2CN(C)C(=O)N2)C1 ZINC000951167035 613655949 /nfs/dbraw/zinc/65/59/49/613655949.db2.gz UDQAAOOCLMDPNW-LLVKDONJSA-N 1 2 266.345 -0.271 20 30 CBEDLO C=CC[NH+]1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1 ZINC000957586281 613707784 /nfs/dbraw/zinc/70/77/84/613707784.db2.gz JBJJZYKEKVOJQE-JTQLQIEISA-N 1 2 280.328 -0.695 20 30 CBEDLO 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/nfs/dbraw/zinc/61/80/87/614618087.db2.gz ULVJXTIJMPTSJD-LLVKDONJSA-N 1 2 289.339 -0.188 20 30 CBEDLO CNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(C#N)[nH]2)CC1 ZINC000980990742 616607076 /nfs/dbraw/zinc/60/70/76/616607076.db2.gz CCMXTHNYPZWLFF-UHFFFAOYSA-N 1 2 289.339 -0.220 20 30 CBEDLO CNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(C#N)[nH]2)CC1 ZINC000980990742 616607077 /nfs/dbraw/zinc/60/70/77/616607077.db2.gz CCMXTHNYPZWLFF-UHFFFAOYSA-N 1 2 289.339 -0.220 20 30 CBEDLO C#CC[NH+]1CCC(NS(=O)(=O)c2c[nH]cn2)CC1 ZINC000921438726 657904609 /nfs/dbraw/zinc/90/46/09/657904609.db2.gz IFEVVYFFPNWOII-UHFFFAOYSA-N 1 2 268.342 -0.214 20 30 CBEDLO C#CC[N@H+]1CCC[C@H](NC(=O)CS(=O)(=O)N(C)C)C1 ZINC000923565472 658329473 /nfs/dbraw/zinc/32/94/73/658329473.db2.gz GZUWDVCLKWALIS-NSHDSACASA-N 1 2 287.385 -0.908 20 30 CBEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)CS(=O)(=O)N(C)C)C1 ZINC000923565472 658329479 /nfs/dbraw/zinc/32/94/79/658329479.db2.gz GZUWDVCLKWALIS-NSHDSACASA-N 1 2 287.385 -0.908 20 30 CBEDLO C#CCNS(=O)(=O)N1CC[NH+](CCOC2CC2)CC1 ZINC000930117906 659212664 /nfs/dbraw/zinc/21/26/64/659212664.db2.gz AIOLSXJYLBZJRN-UHFFFAOYSA-N 1 2 287.385 -0.749 20 30 CBEDLO C=CC[C@H](CO)NC(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC000935378013 659829681 /nfs/dbraw/zinc/82/96/81/659829681.db2.gz XQAOCTKPDSMWDP-MCIONIFRSA-N 1 2 298.383 -0.081 20 30 CBEDLO C#CCOCCC(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000155498186 656074280 /nfs/dbraw/zinc/07/42/80/656074280.db2.gz YHIQTEQLBUBYBF-ZDUSSCGKSA-N 1 2 284.356 -0.822 20 30 CBEDLO N#CCCNC(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000427644089 656169570 /nfs/dbraw/zinc/16/95/70/656169570.db2.gz FRQASTMXECOTNT-GFCCVEGCSA-N 1 2 294.355 -0.803 20 30 CBEDLO C#CCCS(=O)(=O)NC1CC[NH+](CC(=O)NC)CC1 ZINC000711137234 656206659 /nfs/dbraw/zinc/20/66/59/656206659.db2.gz IZLFEKSBARLDQE-UHFFFAOYSA-N 1 2 287.385 -0.861 20 30 CBEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(C(=O)NCCO)CC1 ZINC000712692219 656211411 /nfs/dbraw/zinc/21/14/11/656211411.db2.gz GVJFTOPLUCVWCP-NSHDSACASA-N 1 2 270.329 -0.466 20 30 CBEDLO C#CC1(O)CN(C(=O)NCC[N@@H+]2CCO[C@H](C)C2)C1 ZINC000892601002 656272798 /nfs/dbraw/zinc/27/27/98/656272798.db2.gz WKUOJVAIGAZZMD-LLVKDONJSA-N 1 2 267.329 -0.903 20 30 CBEDLO C#CC1(O)CN(C(=O)NCC[N@H+]2CCO[C@H](C)C2)C1 ZINC000892601002 656272808 /nfs/dbraw/zinc/27/28/08/656272808.db2.gz WKUOJVAIGAZZMD-LLVKDONJSA-N 1 2 267.329 -0.903 20 30 CBEDLO N#C[C@@]12CN(c3cc[nH+]cc3CO)C[C@@H]1CS(=O)(=O)C2 ZINC000896400708 656287693 /nfs/dbraw/zinc/28/76/93/656287693.db2.gz FRPHLYFTPIRMMH-YPMHNXCESA-N 1 2 293.348 -0.052 20 30 CBEDLO C=CCOCC(=O)N[C@H](C)[C@H]1CN(C)CC[N@@H+]1C ZINC000896559073 656290052 /nfs/dbraw/zinc/29/00/52/656290052.db2.gz CCYKKHAJJBUQKU-VXGBXAGGSA-N 1 2 255.362 -0.061 20 30 CBEDLO C=CCOCC(=O)N[C@H](C)[C@H]1CN(C)CC[N@H+]1C ZINC000896559073 656290055 /nfs/dbraw/zinc/29/00/55/656290055.db2.gz CCYKKHAJJBUQKU-VXGBXAGGSA-N 1 2 255.362 -0.061 20 30 CBEDLO C[C@]1(C#N)CN(S(=O)(=O)CCn2cc[nH+]c2)CCO1 ZINC000907496793 656514822 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657361065 /nfs/dbraw/zinc/36/10/65/657361065.db2.gz FJGPEXAXWQWESL-XQQFMLRXSA-N 1 2 295.383 -0.096 20 30 CBEDLO C=CC[N@@H+]1CC[C@@H](NC(=O)[C@@H]2CCS(=O)(=O)C2)C1 ZINC001015160999 657412532 /nfs/dbraw/zinc/41/25/32/657412532.db2.gz MYNVJEWMTPVJOF-GHMZBOCLSA-N 1 2 272.370 -0.202 20 30 CBEDLO C=CC[N@H+]1CC[C@@H](NC(=O)[C@@H]2CCS(=O)(=O)C2)C1 ZINC001015160999 657412536 /nfs/dbraw/zinc/41/25/36/657412536.db2.gz MYNVJEWMTPVJOF-GHMZBOCLSA-N 1 2 272.370 -0.202 20 30 CBEDLO C=C[C@](C)(O)C(=O)N1CC[NH2+][C@H](c2cnn(C)c2)C1 ZINC000913461923 657458170 /nfs/dbraw/zinc/45/81/70/657458170.db2.gz ZQZQGDULMCAMMD-AAEUAGOBSA-N 1 2 264.329 -0.170 20 30 CBEDLO C#CCOCCC(=O)N1CC[NH2+][C@@H](c2cnn(C)c2)C1 ZINC000913464535 657458531 /nfs/dbraw/zinc/45/85/31/657458531.db2.gz VREYYQPNWAJCMZ-CYBMUJFWSA-N 1 2 276.340 -0.067 20 30 CBEDLO C=C[C@@](C)(O)C(=O)N1CC[NH2+][C@@H](c2cnn(C)c2)C1 ZINC000913461924 657458651 /nfs/dbraw/zinc/45/86/51/657458651.db2.gz ZQZQGDULMCAMMD-DGCLKSJQSA-N 1 2 264.329 -0.170 20 30 CBEDLO C#CCO[C@@H](C)C(=O)N1CC[NH2+][C@@H](c2cnn(C)c2)C1 ZINC000913460200 657458761 /nfs/dbraw/zinc/45/87/61/657458761.db2.gz MIAJFKQKXBQINF-WCQYABFASA-N 1 2 276.340 -0.069 20 30 CBEDLO C[C@@H](CS(C)(=O)=O)C(=O)NCC#CC[NH+](C)C ZINC000913519260 657485828 /nfs/dbraw/zinc/48/58/28/657485828.db2.gz UGIAPIRHDNFDME-JTQLQIEISA-N 1 2 260.359 -0.652 20 30 CBEDLO C=C(Cl)C[N@@H+]1CC[C@H](NC(=O)[C@@H]2CNC(=O)N2)C1 ZINC001015634037 657485688 /nfs/dbraw/zinc/48/56/88/657485688.db2.gz JWJMSTUIBUZXNK-IUCAKERBSA-N 1 2 272.736 -0.389 20 30 CBEDLO C=C(Cl)C[N@H+]1CC[C@H](NC(=O)[C@@H]2CNC(=O)N2)C1 ZINC001015634037 657485696 /nfs/dbraw/zinc/48/56/96/657485696.db2.gz JWJMSTUIBUZXNK-IUCAKERBSA-N 1 2 272.736 -0.389 20 30 CBEDLO C[NH+](C)CC#CCNC(=O)[C@@H]1CCCS1(=O)=O ZINC000913524011 657492947 /nfs/dbraw/zinc/49/29/47/657492947.db2.gz WIVLGLDBQYFKOB-JTQLQIEISA-N 1 2 258.343 -0.755 20 30 CBEDLO C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[N@@H+](C)[C@@H](CO)C1 ZINC000913540138 657497056 /nfs/dbraw/zinc/49/70/56/657497056.db2.gz PAYOWJMUCRTCCT-OLZOCXBDSA-N 1 2 283.372 -0.408 20 30 CBEDLO C=C(C)C[C@H](NC(C)=O)C(=O)N1CC[N@H+](C)[C@@H](CO)C1 ZINC000913540138 657497067 /nfs/dbraw/zinc/49/70/67/657497067.db2.gz PAYOWJMUCRTCCT-OLZOCXBDSA-N 1 2 283.372 -0.408 20 30 CBEDLO C=CCCn1cc(C(=O)N2CC[N@@H+](C)[C@@H](CO)C2)nn1 ZINC000913541226 657501713 /nfs/dbraw/zinc/50/17/13/657501713.db2.gz ICHPNVRPWMSRJM-LLVKDONJSA-N 1 2 279.344 -0.397 20 30 CBEDLO C=CCCn1cc(C(=O)N2CC[N@H+](C)[C@@H](CO)C2)nn1 ZINC000913541226 657501726 /nfs/dbraw/zinc/50/17/26/657501726.db2.gz ICHPNVRPWMSRJM-LLVKDONJSA-N 1 2 279.344 -0.397 20 30 CBEDLO C#Cc1ccc(C(=O)N[C@@H]2CC[N@@H+]([C@@H]3CCNC3=O)C2)cn1 ZINC001016028672 657633279 /nfs/dbraw/zinc/63/32/79/657633279.db2.gz ARAMSFIXQAZXEX-ZIAGYGMSSA-N 1 2 298.346 -0.245 20 30 CBEDLO C#Cc1ccc(C(=O)N[C@@H]2CC[N@H+]([C@@H]3CCNC3=O)C2)cn1 ZINC001016028672 657633285 /nfs/dbraw/zinc/63/32/85/657633285.db2.gz ARAMSFIXQAZXEX-ZIAGYGMSSA-N 1 2 298.346 -0.245 20 30 CBEDLO 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C=CC[N@@H+]1CC[C@H]1CNC(=O)c1coc(S(N)(=O)=O)c1 ZINC001038417452 800108070 /nfs/dbraw/zinc/10/80/70/800108070.db2.gz MYZYESIAWXEKHO-JTQLQIEISA-N 1 2 299.352 -0.083 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC2N=NC(=O)N2C1 ZINC001038421533 800108536 /nfs/dbraw/zinc/10/85/36/800108536.db2.gz HWOCWHAECWNGSZ-MNOVXSKESA-N 1 2 289.339 -0.630 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC2N=NC(=O)N2C1 ZINC001038421533 800108543 /nfs/dbraw/zinc/10/85/43/800108543.db2.gz HWOCWHAECWNGSZ-MNOVXSKESA-N 1 2 289.339 -0.630 20 30 CBEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(S(N)(=O)=O)o1 ZINC001038450426 800113813 /nfs/dbraw/zinc/11/38/13/800113813.db2.gz KSJURSUMVULWKH-SECBINFHSA-N 1 2 299.352 -0.083 20 30 CBEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(S(N)(=O)=O)o1 ZINC001038450426 800113816 /nfs/dbraw/zinc/11/38/16/800113816.db2.gz KSJURSUMVULWKH-SECBINFHSA-N 1 2 299.352 -0.083 20 30 CBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C(N)=O)cn1C ZINC001038467582 800116779 /nfs/dbraw/zinc/11/67/79/800116779.db2.gz 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801273706 /nfs/dbraw/zinc/27/37/06/801273706.db2.gz MAAFNVOFUFMNEE-KGLIPLIRSA-N 1 2 293.367 -0.553 20 30 CBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c[nH]c(C(N)=O)c1 ZINC001039022614 801279819 /nfs/dbraw/zinc/27/98/19/801279819.db2.gz VFYPWXWLUAYWLY-LLVKDONJSA-N 1 2 274.324 -0.059 20 30 CBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1c[nH]c(C(N)=O)c1 ZINC001039022614 801279822 /nfs/dbraw/zinc/27/98/22/801279822.db2.gz VFYPWXWLUAYWLY-LLVKDONJSA-N 1 2 274.324 -0.059 20 30 CBEDLO NC(=O)C[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)C#CC1CC1 ZINC001039373537 801293290 /nfs/dbraw/zinc/29/32/90/801293290.db2.gz ZEUGJKFGQOGMNI-OLZOCXBDSA-N 1 2 275.352 -0.050 20 30 CBEDLO NC(=O)C[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)C#CC1CC1 ZINC001039373537 801293295 /nfs/dbraw/zinc/29/32/95/801293295.db2.gz ZEUGJKFGQOGMNI-OLZOCXBDSA-N 1 2 275.352 -0.050 20 30 CBEDLO C#CC[N@H+]1CC[C@]2(CCN(C(=O)Cc3ncn[nH]3)C2)C1 ZINC001041778253 801420931 /nfs/dbraw/zinc/42/09/31/801420931.db2.gz VCDXVWTWKUIXTE-AWEZNQCLSA-N 1 2 273.340 -0.095 20 30 CBEDLO 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801647740 /nfs/dbraw/zinc/64/77/40/801647740.db2.gz FPICCIVWVYEYSN-JTQLQIEISA-N 1 2 279.340 -0.242 20 30 CBEDLO C#CC[NH2+][C@@H]1CCN(C(=O)Cc2ncn[nH]2)[C@H](C)C1 ZINC001044819425 801672149 /nfs/dbraw/zinc/67/21/49/801672149.db2.gz ZOMSTNNHQURXNX-GHMZBOCLSA-N 1 2 261.329 -0.051 20 30 CBEDLO CO[C@@H](C)C(=O)N1CC[NH+]([C@H]2CCN(CC#N)C2)CC1 ZINC001046008072 801722241 /nfs/dbraw/zinc/72/22/41/801722241.db2.gz NGNSNQDXIWWAAD-STQMWFEESA-N 1 2 280.372 -0.237 20 30 CBEDLO CO[C@H](C)C(=O)N1CC[NH+]([C@@H]2CCN(CC#N)C2)CC1 ZINC001046008069 801722327 /nfs/dbraw/zinc/72/23/27/801722327.db2.gz NGNSNQDXIWWAAD-CHWSQXEVSA-N 1 2 280.372 -0.237 20 30 CBEDLO C[N@H+]1CCO[C@H](C(=O)N[C@]2(C)CCN(CC#N)C2)C1 ZINC001046217999 801740288 /nfs/dbraw/zinc/74/02/88/801740288.db2.gz IXOFFRGJGJVVOZ-WCQYABFASA-N 1 2 266.345 -0.579 20 30 CBEDLO C[N@@H+]1CCO[C@H](C(=O)N[C@]2(C)CCN(CC#N)C2)C1 ZINC001046217999 801740285 /nfs/dbraw/zinc/74/02/85/801740285.db2.gz IXOFFRGJGJVVOZ-WCQYABFASA-N 1 2 266.345 -0.579 20 30 CBEDLO C=CCn1cc(C(=O)N[C@]2(C)CC[N@H+](CC(N)=O)C2)nn1 ZINC001046681578 801784365 /nfs/dbraw/zinc/78/43/65/801784365.db2.gz PKIKLHKOBLLKCD-CYBMUJFWSA-N 1 2 292.343 -0.856 20 30 CBEDLO C=CCn1cc(C(=O)N[C@]2(C)CC[N@@H+](CC(N)=O)C2)nn1 ZINC001046681578 801784371 /nfs/dbraw/zinc/78/43/71/801784371.db2.gz PKIKLHKOBLLKCD-CYBMUJFWSA-N 1 2 292.343 -0.856 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cscn2)C1 ZINC001047318034 801832635 /nfs/dbraw/zinc/83/26/35/801832635.db2.gz BFYMUGYQXVMBOW-QWRGUYRKSA-N 1 2 265.338 -0.107 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cscn2)C1 ZINC001047318034 801832643 /nfs/dbraw/zinc/83/26/43/801832643.db2.gz BFYMUGYQXVMBOW-QWRGUYRKSA-N 1 2 265.338 -0.107 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnn(CC)c2)C1 ZINC001047329689 801838583 /nfs/dbraw/zinc/83/85/83/801838583.db2.gz YQHFCVOREYSQSF-STQMWFEESA-N 1 2 276.340 -0.347 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnn(CC)c2)C1 ZINC001047329689 801838589 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CBEDLO C=CCC[N@H+]1CCOC[C@H]1CNC(=O)[C@H]1COCCO1 ZINC001050829348 802078887 /nfs/dbraw/zinc/07/88/87/802078887.db2.gz BCQGJMZQQIXJOC-CHWSQXEVSA-N 1 2 284.356 -0.205 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@@H]1CNC(=O)C1CN(C(C)=O)C1 ZINC001050888913 802091433 /nfs/dbraw/zinc/09/14/33/802091433.db2.gz IVRHJGOMDIOJBM-AWEZNQCLSA-N 1 2 295.383 -0.142 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@@H]1CNC(=O)C1CN(C(C)=O)C1 ZINC001050888913 802091439 /nfs/dbraw/zinc/09/14/39/802091439.db2.gz IVRHJGOMDIOJBM-AWEZNQCLSA-N 1 2 295.383 -0.142 20 30 CBEDLO C#CCN1CCOC[C@@H]1CNC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC001050963596 802098684 /nfs/dbraw/zinc/09/86/84/802098684.db2.gz GLDBZHCVIZEVSK-YNEHKIRRSA-N 1 2 288.351 -0.037 20 30 CBEDLO C#CCN1CCOC[C@@H]1CNC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC001050963596 802098690 /nfs/dbraw/zinc/09/86/90/802098690.db2.gz GLDBZHCVIZEVSK-YNEHKIRRSA-N 1 2 288.351 -0.037 20 30 CBEDLO C#CC[NH+]1CCN([C@@H]2CCN(C(=O)COC)C2)CC1 ZINC001051956933 802173811 /nfs/dbraw/zinc/17/38/11/802173811.db2.gz 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/nfs/dbraw/zinc/54/88/76/811548876.db2.gz ZBEVBDNKHMPSNF-QCNOEVLYSA-N 1 2 281.356 -0.216 20 30 CBEDLO N#Cc1c[nH]c(C(=O)N2CC[NH+](CCOCCO)CC2)c1 ZINC001112749632 811592123 /nfs/dbraw/zinc/59/21/23/811592123.db2.gz FZSLPIZJHZESFS-UHFFFAOYSA-N 1 2 292.339 -0.347 20 30 CBEDLO N#Cc1cc(C(=O)N2CC[NH+](CCOCCO)CC2)c[nH]1 ZINC001112772920 811593212 /nfs/dbraw/zinc/59/32/12/811593212.db2.gz STUCBRWGHDKJLB-UHFFFAOYSA-N 1 2 292.339 -0.347 20 30 CBEDLO C#CCCCC(=O)N1CC[NH+](CCN2CCNC2=O)CC1 ZINC001112809569 811598597 /nfs/dbraw/zinc/59/85/97/811598597.db2.gz LGDHCYJWXGHEDL-UHFFFAOYSA-N 1 2 292.383 -0.041 20 30 CBEDLO C=C[C@@](C)(O)CC(=O)N1CC[NH+](CCOCCO)CC1 ZINC001112814921 811600782 /nfs/dbraw/zinc/60/07/82/811600782.db2.gz YHVFMHNTXJEFMK-CQSZACIVSA-N 1 2 286.372 -0.533 20 30 CBEDLO C=CCNC(=O)CN1CCN(C(=O)Cc2c[nH+]c[nH]2)CC1 ZINC001113384866 811635052 /nfs/dbraw/zinc/63/50/52/811635052.db2.gz PEDYIHHOVOMCEY-UHFFFAOYSA-N 1 2 291.355 -0.601 20 30 CBEDLO COC(=O)[C@@H]1C[N@H+](C)CCN1c1nccnc1C#N ZINC001157769904 815465017 /nfs/dbraw/zinc/46/50/17/815465017.db2.gz CTHSVUYBPBRLHA-JTQLQIEISA-N 1 2 261.285 -0.358 20 30 CBEDLO COC(=O)[C@@H]1C[N@@H+](C)CCN1c1nccnc1C#N ZINC001157769904 815465022 /nfs/dbraw/zinc/46/50/22/815465022.db2.gz CTHSVUYBPBRLHA-JTQLQIEISA-N 1 2 261.285 -0.358 20 30 CBEDLO C=CCNC(=O)NC(C)(C)C(=O)N1CC[NH+](CCO)CC1 ZINC001113685429 811655322 /nfs/dbraw/zinc/65/53/22/811655322.db2.gz VCWWFDHCDIKHOF-UHFFFAOYSA-N 1 2 298.387 -0.613 20 30 CBEDLO C=CCCC(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3nc(=O)n(C)[nH]3)C[C@H]21 ZINC001114005041 811704115 /nfs/dbraw/zinc/70/41/15/811704115.db2.gz NBMYOHJMXITFFO-IWIIMEHWSA-N 1 2 291.355 -0.379 20 30 CBEDLO C=CCCC(=O)N[C@@H]1[C@H]2C[N@H+](Cc3nc(=O)n(C)[nH]3)C[C@H]21 ZINC001114005041 811704119 /nfs/dbraw/zinc/70/41/19/811704119.db2.gz NBMYOHJMXITFFO-IWIIMEHWSA-N 1 2 291.355 -0.379 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cnon3)C[C@H]21 ZINC001114066779 811713791 /nfs/dbraw/zinc/71/37/91/811713791.db2.gz HYUPXDSGVBGVJQ-SNXWAXQRSA-N 1 2 261.285 -0.224 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cnon3)C[C@H]21 ZINC001114066779 811713795 /nfs/dbraw/zinc/71/37/95/811713795.db2.gz HYUPXDSGVBGVJQ-SNXWAXQRSA-N 1 2 261.285 -0.224 20 30 CBEDLO C=C[C@@](C)(O)CC(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cnon3)C[C@H]21 ZINC001114193522 811730443 /nfs/dbraw/zinc/73/04/43/811730443.db2.gz BUCFBYPRZGQNKQ-UVLXDEKHSA-N 1 2 292.339 -0.057 20 30 CBEDLO C=C[C@@](C)(O)CC(=O)N[C@@H]1[C@H]2C[N@@H+](Cc3cnon3)C[C@H]21 ZINC001114193522 811730449 /nfs/dbraw/zinc/73/04/49/811730449.db2.gz BUCFBYPRZGQNKQ-UVLXDEKHSA-N 1 2 292.339 -0.057 20 30 CBEDLO N#CCNC(=O)C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C#CC1CC1 ZINC001114252921 811737051 /nfs/dbraw/zinc/73/70/51/811737051.db2.gz FFZQPVAAJCYPCD-JYAVWHMHSA-N 1 2 286.335 -0.914 20 30 CBEDLO N#CCNC(=O)C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C#CC1CC1 ZINC001114252921 811737055 /nfs/dbraw/zinc/73/70/55/811737055.db2.gz FFZQPVAAJCYPCD-JYAVWHMHSA-N 1 2 286.335 -0.914 20 30 CBEDLO CC#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CS(=O)(=O)C(C)C ZINC001115252612 812187368 /nfs/dbraw/zinc/18/73/68/812187368.db2.gz YMSLOZSWIBPINP-IMRBUKKESA-N 1 2 298.408 -0.121 20 30 CBEDLO CC#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CS(=O)(=O)C(C)C ZINC001115252612 812187370 /nfs/dbraw/zinc/18/73/70/812187370.db2.gz YMSLOZSWIBPINP-IMRBUKKESA-N 1 2 298.408 -0.121 20 30 CBEDLO C#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@H](C)CS(C)(=O)=O ZINC001115309852 812191260 /nfs/dbraw/zinc/19/12/60/812191260.db2.gz VANQASVWCXFZQS-WYUUTHIRSA-N 1 2 284.381 -0.653 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@H](C)CS(C)(=O)=O ZINC001115309852 812191265 /nfs/dbraw/zinc/19/12/65/812191265.db2.gz VANQASVWCXFZQS-WYUUTHIRSA-N 1 2 284.381 -0.653 20 30 CBEDLO C[N@@H+]1CCO[C@@H](C(=O)NC2(C#N)CCOCC2)C1 ZINC001116183492 812229251 /nfs/dbraw/zinc/22/92/51/812229251.db2.gz YNHWRJALUGQCCO-SNVBAGLBSA-N 1 2 253.302 -0.494 20 30 CBEDLO C[N@H+]1CCO[C@@H](C(=O)NC2(C#N)CCOCC2)C1 ZINC001116183492 812229256 /nfs/dbraw/zinc/22/92/56/812229256.db2.gz YNHWRJALUGQCCO-SNVBAGLBSA-N 1 2 253.302 -0.494 20 30 CBEDLO C=C[C@H](COC)NC(=O)C(=O)NCCn1cc[nH+]c1 ZINC001116973447 812351568 /nfs/dbraw/zinc/35/15/68/812351568.db2.gz CBICWQYUIIYDMG-SNVBAGLBSA-N 1 2 266.301 -0.684 20 30 CBEDLO CC(C)[C@@H]([NH2+]CC(=O)NCC#N)c1nncn1C ZINC001117110189 812366410 /nfs/dbraw/zinc/36/64/10/812366410.db2.gz FRRFXFVKCDUXDJ-SNVBAGLBSA-N 1 2 250.306 -0.258 20 30 CBEDLO N#CCCCNC(=O)C(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC001117557487 812417681 /nfs/dbraw/zinc/41/76/81/812417681.db2.gz SBYZCWNMNMWWAU-SNVBAGLBSA-N 1 2 275.312 -0.266 20 30 CBEDLO Cn1c[nH+]cc1CCC(=O)N[C@@H]1CCN(O)C1=O ZINC001117774860 812447412 /nfs/dbraw/zinc/44/74/12/812447412.db2.gz GMXCGXHZLJWKIL-SECBINFHSA-N 1 2 252.274 -0.541 20 30 CBEDLO C=CCN(C(=O)C(=O)N1CC[NH+](C[C@H](C)O)CC1)C1CC1 ZINC001117974065 812460324 /nfs/dbraw/zinc/46/03/24/812460324.db2.gz PKSUSMCRJHHPDY-LBPRGKRZSA-N 1 2 295.383 -0.312 20 30 CBEDLO C#CCNC(=O)C[NH2+]CCCNC(=O)C(F)C(F)(F)F ZINC001158471837 815535383 /nfs/dbraw/zinc/53/53/83/815535383.db2.gz PFNCXFRHHMFEIC-VIFPVBQESA-N 1 2 297.252 -0.268 20 30 CBEDLO C#CCNC(=O)C[NH2+]CCCNC(=O)[C@H](F)C(F)(F)F ZINC001158471837 815535389 /nfs/dbraw/zinc/53/53/89/815535389.db2.gz PFNCXFRHHMFEIC-VIFPVBQESA-N 1 2 297.252 -0.268 20 30 CBEDLO C#CCNC(=O)C[NH2+]CCCNC(=O)C(F)C(F)(F)F ZINC001158471836 815535496 /nfs/dbraw/zinc/53/54/96/815535496.db2.gz PFNCXFRHHMFEIC-SECBINFHSA-N 1 2 297.252 -0.268 20 30 CBEDLO C#CCNC(=O)C[NH2+]CCCNC(=O)[C@@H](F)C(F)(F)F ZINC001158471836 815535499 /nfs/dbraw/zinc/53/54/99/815535499.db2.gz PFNCXFRHHMFEIC-SECBINFHSA-N 1 2 297.252 -0.268 20 30 CBEDLO C=CCOCCNC(=O)C(=O)NCCCn1cc[nH+]c1 ZINC001118556118 812574839 /nfs/dbraw/zinc/57/48/39/812574839.db2.gz UDBWQPLTVACJGW-UHFFFAOYSA-N 1 2 280.328 -0.292 20 30 CBEDLO C=CCOCCNC(=O)C(=O)NCCc1cn(C)c[nH+]1 ZINC001118716288 812609293 /nfs/dbraw/zinc/60/92/93/812609293.db2.gz BBKCICCCORFUQU-UHFFFAOYSA-N 1 2 280.328 -0.602 20 30 CBEDLO C=C[C@@H](CO)Nc1cc(N2CCC[C@@H]2C(N)=O)nc[nH+]1 ZINC001158817902 815549520 /nfs/dbraw/zinc/54/95/20/815549520.db2.gz MIOPVJHVDPKHCP-VHSXEESVSA-N 1 2 277.328 -0.111 20 30 CBEDLO C=C[C@@H](CO)Nc1cc(N2CCC[C@@H]2C(N)=O)[nH+]cn1 ZINC001158817902 815549522 /nfs/dbraw/zinc/54/95/22/815549522.db2.gz MIOPVJHVDPKHCP-VHSXEESVSA-N 1 2 277.328 -0.111 20 30 CBEDLO C#CC[N@H+]1CCC[C@H](NC(=O)N2C[C@@H]3C[C@H]2C[S@]3=O)C1 ZINC001119310269 812750229 /nfs/dbraw/zinc/75/02/29/812750229.db2.gz XESWNDVAIXTHCQ-CCKXHYTFSA-N 1 2 295.408 -0.001 20 30 CBEDLO C#CC[N@@H+]1CCC[C@H](NC(=O)N2C[C@@H]3C[C@H]2C[S@]3=O)C1 ZINC001119310269 812750235 /nfs/dbraw/zinc/75/02/35/812750235.db2.gz XESWNDVAIXTHCQ-CCKXHYTFSA-N 1 2 295.408 -0.001 20 30 CBEDLO CC(=O)N1CCN(C(=O)C[NH2+][C@@H](C)CC#N)CC1 ZINC001119311653 812752616 /nfs/dbraw/zinc/75/26/16/812752616.db2.gz BXZLQNPVDQNYAE-JTQLQIEISA-N 1 2 252.318 -0.431 20 30 CBEDLO C=CCOCCn1cc(C[C@H]([NH3+])C(=O)OC)nn1 ZINC001119335639 812758683 /nfs/dbraw/zinc/75/86/83/812758683.db2.gz NPZZCNZDNWTVRH-JTQLQIEISA-N 1 2 254.290 -0.477 20 30 CBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(=O)N1CCCC1 ZINC001119525035 812798536 /nfs/dbraw/zinc/79/85/36/812798536.db2.gz JZAJCLFSARLLJC-LBPRGKRZSA-N 1 2 263.341 -0.177 20 30 CBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(=O)N1CCCC1 ZINC001119525035 812798539 /nfs/dbraw/zinc/79/85/39/812798539.db2.gz JZAJCLFSARLLJC-LBPRGKRZSA-N 1 2 263.341 -0.177 20 30 CBEDLO C[C@@H](CNc1[nH]c(=O)n(C)c(=O)c1C#N)[NH+](C)C ZINC001120797194 813019725 /nfs/dbraw/zinc/01/97/25/813019725.db2.gz CMTZFUYIRLPHSO-ZETCQYMHSA-N 1 2 251.290 -0.693 20 30 CBEDLO Cc1nc(N[C@@H](CO)CNC(=O)[C@@H](C)C#N)cc[nH+]1 ZINC001121205598 813054381 /nfs/dbraw/zinc/05/43/81/813054381.db2.gz PPNUUGGWMLGYFZ-WCBMZHEXSA-N 1 2 263.301 -0.166 20 30 CBEDLO C#CC[NH+]1CCN(c2nnc([C@H](O)COC)n2C)CC1 ZINC001121240094 813057244 /nfs/dbraw/zinc/05/72/44/813057244.db2.gz FANZSJYHPARJOR-LLVKDONJSA-N 1 2 279.344 -0.750 20 30 CBEDLO C#CCO[C@@H](C)C(=O)NC[C@H](CO)Nc1cc[nH+]c(C)n1 ZINC001122036494 813108645 /nfs/dbraw/zinc/10/86/45/813108645.db2.gz PMLHIXILWVMTJW-CMPLNLGQSA-N 1 2 292.339 -0.288 20 30 CBEDLO C=CCCO[C@H](C)C(=O)NCC[NH2+]Cc1nc(=O)n(C)[nH]1 ZINC001124483308 813443672 /nfs/dbraw/zinc/44/36/72/813443672.db2.gz MJLFWNYHUNFEQD-SNVBAGLBSA-N 1 2 297.359 -0.705 20 30 CBEDLO C[C@H](C#N)C(=O)NCC[NH2+]Cc1nc(N(C)C)no1 ZINC001124889701 813497119 /nfs/dbraw/zinc/49/71/19/813497119.db2.gz SUWIXZRZHAGASA-MRVPVSSYSA-N 1 2 266.305 -0.499 20 30 CBEDLO CCc1noc(C[NH2+]CCNC(=O)[C@@H](C)C#N)n1 ZINC001124904064 813499361 /nfs/dbraw/zinc/49/93/61/813499361.db2.gz VVGJBSAWEHPIJV-QMMMGPOBSA-N 1 2 251.290 -0.003 20 30 CBEDLO C=CCNC(=O)C[NH2+]CCNC(=O)c1[nH]nc(C)c1C ZINC001125061739 813513385 /nfs/dbraw/zinc/51/33/85/813513385.db2.gz LMBUQXIKONPNKJ-UHFFFAOYSA-N 1 2 279.344 -0.352 20 30 CBEDLO C#CCNC(=O)CC(=O)NCC[NH2+][C@@H](C)c1nnc(C)o1 ZINC001125998917 813600497 /nfs/dbraw/zinc/60/04/97/813600497.db2.gz VWPGPGPQBMTQDS-VIFPVBQESA-N 1 2 293.327 -0.716 20 30 CBEDLO C#CCO[C@H](C)C(=O)NCC[NH2+]Cc1nc(COC)no1 ZINC001127039094 813704937 /nfs/dbraw/zinc/70/49/37/813704937.db2.gz BVLWETMRELMVPH-SNVBAGLBSA-N 1 2 296.327 -0.540 20 30 CBEDLO C#CCO[C@@H](C)C(=O)NCC[NH2+]Cc1nnc(CC)o1 ZINC001127046313 813706245 /nfs/dbraw/zinc/70/62/45/813706245.db2.gz PTFXPOOLXYFVQO-JTQLQIEISA-N 1 2 280.328 -0.124 20 30 CBEDLO C=CCNC(=O)C[NH2+]CCNC(=O)C(F)C(F)(F)F ZINC001127773059 813747573 /nfs/dbraw/zinc/74/75/73/813747573.db2.gz PBOZEDQNAIUOPQ-QMMMGPOBSA-N 1 2 285.241 -0.105 20 30 CBEDLO C=CCNC(=O)C[NH2+]CCNC(=O)[C@H](F)C(F)(F)F ZINC001127773059 813747579 /nfs/dbraw/zinc/74/75/79/813747579.db2.gz PBOZEDQNAIUOPQ-QMMMGPOBSA-N 1 2 285.241 -0.105 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@@H](C)OCC)[C@@H](n2ccnn2)C1 ZINC001128730988 813797637 /nfs/dbraw/zinc/79/76/37/813797637.db2.gz PMNNXCKFZDNDPD-UPJWGTAASA-N 1 2 291.355 -0.322 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@@H](C)OCC)[C@@H](n2ccnn2)C1 ZINC001128730988 813797640 /nfs/dbraw/zinc/79/76/40/813797640.db2.gz PMNNXCKFZDNDPD-UPJWGTAASA-N 1 2 291.355 -0.322 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@@H](C)OC)[C@@H](n2ccnn2)C1 ZINC001128759104 813797695 /nfs/dbraw/zinc/79/76/95/813797695.db2.gz VPPWFGPLYNYHCR-UTUOFQBUSA-N 1 2 277.328 -0.712 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@@H](C)OC)[C@@H](n2ccnn2)C1 ZINC001128759104 813797698 /nfs/dbraw/zinc/79/76/98/813797698.db2.gz VPPWFGPLYNYHCR-UTUOFQBUSA-N 1 2 277.328 -0.712 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)COCCC)[C@@H](n2ccnn2)C1 ZINC001128798620 813804161 /nfs/dbraw/zinc/80/41/61/813804161.db2.gz HLXAKNHGIHTCRU-OLZOCXBDSA-N 1 2 291.355 -0.321 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)COCCC)[C@@H](n2ccnn2)C1 ZINC001128798620 813804168 /nfs/dbraw/zinc/80/41/68/813804168.db2.gz HLXAKNHGIHTCRU-OLZOCXBDSA-N 1 2 291.355 -0.321 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@@H](C)COC)[C@@H](n2ccnn2)C1 ZINC001128807366 813804388 /nfs/dbraw/zinc/80/43/88/813804388.db2.gz QUDYATWXPADFIY-XQQFMLRXSA-N 1 2 291.355 -0.465 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@@H](C)COC)[C@@H](n2ccnn2)C1 ZINC001128807366 813804398 /nfs/dbraw/zinc/80/43/98/813804398.db2.gz QUDYATWXPADFIY-XQQFMLRXSA-N 1 2 291.355 -0.465 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)C#CC(C)C)[C@@H](n2ccnn2)C1 ZINC001128971486 813811299 /nfs/dbraw/zinc/81/12/99/813811299.db2.gz LREMOKFXCWVWNS-KGLIPLIRSA-N 1 2 285.351 -0.088 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)C#CC(C)C)[C@@H](n2ccnn2)C1 ZINC001128971486 813811308 /nfs/dbraw/zinc/81/13/08/813811308.db2.gz LREMOKFXCWVWNS-KGLIPLIRSA-N 1 2 285.351 -0.088 20 30 CBEDLO CC#CC[NH2+]C[C@@H]1OCC[C@@H]1c1nc(CNC(C)=O)n[nH]1 ZINC001130173663 813914274 /nfs/dbraw/zinc/91/42/74/813914274.db2.gz YJBDLOYLJICVHJ-RYUDHWBXSA-N 1 2 291.355 -0.074 20 30 CBEDLO C=C(C)CCC(=O)N1CCC(=O)NCC[N@@H+](CCO)CC1 ZINC001131364799 814025171 /nfs/dbraw/zinc/02/51/71/814025171.db2.gz XTPRGHINCJZJSV-UHFFFAOYSA-N 1 2 297.399 -0.015 20 30 CBEDLO C=C(C)CCC(=O)N1CCC(=O)NCC[N@H+](CCO)CC1 ZINC001131364799 814025177 /nfs/dbraw/zinc/02/51/77/814025177.db2.gz XTPRGHINCJZJSV-UHFFFAOYSA-N 1 2 297.399 -0.015 20 30 CBEDLO 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276.340 -0.018 20 30 CBEDLO C#CCN1CC2(CN(Cc3c[nH+]cn3CC)C2)OCC1=O ZINC001274343360 827985169 /nfs/dbraw/zinc/98/51/69/827985169.db2.gz YIULDMQSRYKOPT-UHFFFAOYSA-N 1 2 288.351 -0.051 20 30 CBEDLO CC#CC[NH+]1CC(N2CCN(C(=O)CCOC)CC2)C1 ZINC001274459880 827991379 /nfs/dbraw/zinc/99/13/79/827991379.db2.gz GGBRNUVYLOHWTO-UHFFFAOYSA-N 1 2 279.384 -0.125 20 30 CBEDLO C=C[C@@](C)(O)C[NH+]1CC2(C1)COCC(=O)N2[C@@H](C)C(C)=O ZINC001274614496 828011240 /nfs/dbraw/zinc/01/12/40/828011240.db2.gz IAJWRBGXLJXRKB-SMDDNHRTSA-N 1 2 296.367 -0.186 20 30 CBEDLO C#CC[N@@H+](C)C[C@H]1CCCN1C(=O)CS(C)(=O)=O ZINC001275094048 828056768 /nfs/dbraw/zinc/05/67/68/828056768.db2.gz LAQJNJBVKOMJMZ-LLVKDONJSA-N 1 2 272.370 -0.413 20 30 CBEDLO C#CC[N@H+](C)C[C@H]1CCCN1C(=O)CS(C)(=O)=O ZINC001275094048 828056779 /nfs/dbraw/zinc/05/67/79/828056779.db2.gz LAQJNJBVKOMJMZ-LLVKDONJSA-N 1 2 272.370 -0.413 20 30 CBEDLO CC#CC[N@H+](C)[C@@H](C)CNC(=O)[C@H](C)S(C)(=O)=O ZINC001275866006 828119347 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C=CC[N@H+]1CC[C@@](O)(CNC(=O)[C@@H](C)S(C)(=O)=O)C1 ZINC001278787724 828289152 /nfs/dbraw/zinc/28/91/52/828289152.db2.gz VDJCBVYRCWGIMS-ZYHUDNBSSA-N 1 2 290.385 -0.842 20 30 CBEDLO C=CC[N@@H+]1CC[C@@](O)(CNC(=O)[C@@H](C)S(C)(=O)=O)C1 ZINC001278787724 828289158 /nfs/dbraw/zinc/28/91/58/828289158.db2.gz VDJCBVYRCWGIMS-ZYHUDNBSSA-N 1 2 290.385 -0.842 20 30 CBEDLO C=CCCC(=O)NCC1(O)C[NH+](C[C@@H](O)COC)C1 ZINC001278844251 828296210 /nfs/dbraw/zinc/29/62/10/828296210.db2.gz VZWKYAAPQOSLDV-LLVKDONJSA-N 1 2 272.345 -0.877 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)C[C@H]2COC(=O)C2)C1 ZINC001278851663 828298777 /nfs/dbraw/zinc/29/87/77/828298777.db2.gz WACRXIGCXWONKE-LLVKDONJSA-N 1 2 280.324 -0.874 20 30 CBEDLO CC(C)C#CC(=O)NCC1(O)C[NH+](C[C@H](C)O)C1 ZINC001278862948 828302033 /nfs/dbraw/zinc/30/20/33/828302033.db2.gz FVPXDWYIGHURNX-NSHDSACASA-N 1 2 254.330 -0.811 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)c2ccns2)C1 ZINC001278872808 828304319 /nfs/dbraw/zinc/30/43/19/828304319.db2.gz 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ZINC001329068649 885914461 /nfs/dbraw/zinc/91/44/61/885914461.db2.gz APPACIHXSBMWJL-SECBINFHSA-N 1 2 252.274 -0.161 20 30 CBEDLO O=C(CCc1c[nH+]c[nH]1)N[C@@H]1CCCN(O)C1=O ZINC001329068649 885914475 /nfs/dbraw/zinc/91/44/75/885914475.db2.gz APPACIHXSBMWJL-SECBINFHSA-N 1 2 252.274 -0.161 20 30 CBEDLO C#CC[NH+]1CCN([C@@]2(C(=O)OC)CCOC2)CC1 ZINC001329845751 886237634 /nfs/dbraw/zinc/23/76/34/886237634.db2.gz WPSSOFRREQFZIP-ZDUSSCGKSA-N 1 2 252.314 -0.431 20 30 CBEDLO Cc1nc(CC(=O)NC2(C#N)CC[NH+](C)CC2)n[nH]1 ZINC001330822226 886586227 /nfs/dbraw/zinc/58/62/27/886586227.db2.gz HQXAHWPCBMZTPL-UHFFFAOYSA-N 1 2 262.317 -0.240 20 30 CBEDLO C=C(C)C[NH2+][C@@H](CO)CNC(=O)c1[nH]ncc1F ZINC001331787433 886981965 /nfs/dbraw/zinc/98/19/65/886981965.db2.gz JDAWJLMSYGFYIP-MRVPVSSYSA-N 1 2 256.281 -0.195 20 30 CBEDLO C=CC[N@@H+](CCNC(=O)C1CS(=O)(=O)C1)CCOC ZINC001332914562 887476014 /nfs/dbraw/zinc/47/60/14/887476014.db2.gz WAEPDBVTPCMICB-UHFFFAOYSA-N 1 2 290.385 -0.718 20 30 CBEDLO 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801642706 /nfs/dbraw/zinc/64/27/06/801642706.db2.gz PXNSABHSHGHTAQ-CQSZACIVSA-N 1 2 292.383 -0.237 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@H](C)N2CCOCC2)C1 ZINC001044378610 801647426 /nfs/dbraw/zinc/64/74/26/801647426.db2.gz VXRMYOUGXFDDHB-ZDUSSCGKSA-N 1 2 279.384 -0.127 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)C[C@H]2CC(=O)NC2=O)C1 ZINC001044377185 801648184 /nfs/dbraw/zinc/64/81/84/801648184.db2.gz JYODAHKCRFOQLA-SECBINFHSA-N 1 2 265.313 -0.632 20 30 CBEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@@H]2CCCN2C(N)=O)C1 ZINC001044371162 801648401 /nfs/dbraw/zinc/64/84/01/801648401.db2.gz HCMVETBCGRRIPJ-LBPRGKRZSA-N 1 2 278.356 -0.305 20 30 CBEDLO N#CCN1CC[C@H]([NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)C1 ZINC001046000426 801719802 /nfs/dbraw/zinc/71/98/02/801719802.db2.gz RKPZGVIJZVCXQJ-UONOGXRCSA-N 1 2 292.383 -0.093 20 30 CBEDLO CC(C)[C@@H](O)C(=O)N1CC[NH+]([C@@H]2CCN(CC#N)C2)CC1 ZINC001046029655 801722155 /nfs/dbraw/zinc/72/21/55/801722155.db2.gz YSVWLAIQFQMMOO-ZIAGYGMSSA-N 1 2 294.399 -0.255 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cncnc2C)C1 ZINC001047314655 801827974 /nfs/dbraw/zinc/82/79/74/801827974.db2.gz VYTWRYUMPNSMJQ-STQMWFEESA-N 1 2 274.324 -0.465 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cncnc2C)C1 ZINC001047314655 801827982 /nfs/dbraw/zinc/82/79/82/801827982.db2.gz VYTWRYUMPNSMJQ-STQMWFEESA-N 1 2 274.324 -0.465 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(C)n[nH]2)C1 ZINC001047315711 801832194 /nfs/dbraw/zinc/83/21/94/801832194.db2.gz MVTVQEUNVATOTJ-RYUDHWBXSA-N 1 2 262.313 -0.532 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(C)n[nH]2)C1 ZINC001047315711 801832197 /nfs/dbraw/zinc/83/21/97/801832197.db2.gz MVTVQEUNVATOTJ-RYUDHWBXSA-N 1 2 262.313 -0.532 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(C)[nH]n2)C1 ZINC001047315711 801832202 /nfs/dbraw/zinc/83/22/02/801832202.db2.gz MVTVQEUNVATOTJ-RYUDHWBXSA-N 1 2 262.313 -0.532 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(C)[nH]n2)C1 ZINC001047315711 801832206 /nfs/dbraw/zinc/83/22/06/801832206.db2.gz MVTVQEUNVATOTJ-RYUDHWBXSA-N 1 2 262.313 -0.532 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2c[nH]cc3ncnc2-3)C1 ZINC001047388829 801862180 /nfs/dbraw/zinc/86/21/80/801862180.db2.gz OBZRNLJMGDZKBY-STQMWFEESA-N 1 2 299.334 -0.292 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2c[nH]cc3ncnc2-3)C1 ZINC001047388829 801862189 /nfs/dbraw/zinc/86/21/89/801862189.db2.gz OBZRNLJMGDZKBY-STQMWFEESA-N 1 2 299.334 -0.292 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cncc3nc[nH]c32)C1 ZINC001047388829 801862197 /nfs/dbraw/zinc/86/21/97/801862197.db2.gz OBZRNLJMGDZKBY-STQMWFEESA-N 1 2 299.334 -0.292 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cncc3nc[nH]c32)C1 ZINC001047388829 801862205 /nfs/dbraw/zinc/86/22/05/801862205.db2.gz OBZRNLJMGDZKBY-STQMWFEESA-N 1 2 299.334 -0.292 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2coc(OC)n2)C1 ZINC001047473603 801880927 /nfs/dbraw/zinc/88/09/27/801880927.db2.gz VGQSCDKGBKFHOI-QWRGUYRKSA-N 1 2 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288.351 -0.211 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2nonc2C)C1 ZINC001047648594 801917881 /nfs/dbraw/zinc/91/78/81/801917881.db2.gz SYLXCMDWKFXXHW-UWVGGRQHSA-N 1 2 264.285 -0.872 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2nonc2C)C1 ZINC001047648594 801917884 /nfs/dbraw/zinc/91/78/84/801917884.db2.gz SYLXCMDWKFXXHW-UWVGGRQHSA-N 1 2 264.285 -0.872 20 30 CBEDLO C[C@@H](C#N)C(=O)N1C[C@@H]2C[N@@H+](Cc3nncn3C)C[C@@H]2C1 ZINC001048727274 801958677 /nfs/dbraw/zinc/95/86/77/801958677.db2.gz IVQJRGWLYLQTGA-SDDRHHMPSA-N 1 2 288.355 -0.135 20 30 CBEDLO C[C@@H](C#N)C(=O)N1C[C@@H]2C[N@H+](Cc3nncn3C)C[C@@H]2C1 ZINC001048727274 801958680 /nfs/dbraw/zinc/95/86/80/801958680.db2.gz IVQJRGWLYLQTGA-SDDRHHMPSA-N 1 2 288.355 -0.135 20 30 CBEDLO CC#CC[N@H+]1C[C@H]2CN(C(=O)Cc3ncn[nH]3)C[C@H]2C1 ZINC001049162863 802003138 /nfs/dbraw/zinc/00/31/38/802003138.db2.gz GJAOLVXWPDJZGM-TXEJJXNPSA-N 1 2 273.340 -0.239 20 30 CBEDLO CC#CC[N@@H+]1C[C@H]2CN(C(=O)Cc3ncn[nH]3)C[C@H]2C1 ZINC001049162863 802003147 /nfs/dbraw/zinc/00/31/47/802003147.db2.gz GJAOLVXWPDJZGM-TXEJJXNPSA-N 1 2 273.340 -0.239 20 30 CBEDLO C[N@@H+]1CCO[C@H](C(=O)N2CCC[C@@H]3[C@@H]2CCN3CC#N)C1 ZINC001049392409 802020492 /nfs/dbraw/zinc/02/04/92/802020492.db2.gz ZFGAMAVAONHARZ-RDBSUJKOSA-N 1 2 292.383 -0.094 20 30 CBEDLO C[N@H+]1CCO[C@H](C(=O)N2CCC[C@@H]3[C@@H]2CCN3CC#N)C1 ZINC001049392409 802020500 /nfs/dbraw/zinc/02/05/00/802020500.db2.gz ZFGAMAVAONHARZ-RDBSUJKOSA-N 1 2 292.383 -0.094 20 30 CBEDLO C[N@@H+]1CCO[C@H](C(=O)N2CCC[C@H]3[C@@H]2CCN3CC#N)C1 ZINC001049392406 802021338 /nfs/dbraw/zinc/02/13/38/802021338.db2.gz ZFGAMAVAONHARZ-IHRRRGAJSA-N 1 2 292.383 -0.094 20 30 CBEDLO C[N@H+]1CCO[C@H](C(=O)N2CCC[C@H]3[C@@H]2CCN3CC#N)C1 ZINC001049392406 802021346 /nfs/dbraw/zinc/02/13/46/802021346.db2.gz ZFGAMAVAONHARZ-IHRRRGAJSA-N 1 2 292.383 -0.094 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@H]1CNC(=O)[C@H]1CCNC(=O)C1 ZINC001050873272 802088302 /nfs/dbraw/zinc/08/83/02/802088302.db2.gz XAULUDHUTLDCIX-QWHCGFSZSA-N 1 2 295.383 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C#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@H](C)OC)C2 ZINC001109006995 811480399 /nfs/dbraw/zinc/48/03/99/811480399.db2.gz XHMAMFOEWQSTED-RNJOBUHISA-N 1 2 293.367 -0.508 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(N)=O ZINC001109080535 811483793 /nfs/dbraw/zinc/48/37/93/811483793.db2.gz XDBORMYLLBCEBB-IMSYWVGJSA-N 1 2 250.302 -0.647 20 30 CBEDLO C[C@H](C#N)C(=O)N[C@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(N)=O ZINC001109080535 811483798 /nfs/dbraw/zinc/48/37/98/811483798.db2.gz XDBORMYLLBCEBB-IMSYWVGJSA-N 1 2 250.302 -0.647 20 30 CBEDLO C#CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H](C)C#N)C2 ZINC001109079802 811484537 /nfs/dbraw/zinc/48/45/37/811484537.db2.gz BTGBORLCRCWHSI-RNJOBUHISA-N 1 2 288.351 -0.383 20 30 CBEDLO C#CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1[C@@H](NC(=O)[C@@H](C)C#N)C2 ZINC001109079802 811484543 /nfs/dbraw/zinc/48/45/43/811484543.db2.gz BTGBORLCRCWHSI-RNJOBUHISA-N 1 2 288.351 -0.383 20 30 CBEDLO C#CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1[C@H](NC(=O)CC)C2 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/nfs/dbraw/zinc/52/76/18/811527618.db2.gz MXZKVSFWKMPHII-LOWDOPEQSA-N 1 2 293.367 -0.508 20 30 CBEDLO C#CCCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(N)=O ZINC001110493374 811528080 /nfs/dbraw/zinc/52/80/80/811528080.db2.gz OKSSGQKBUMOAID-UTUOFQBUSA-N 1 2 263.341 -0.003 20 30 CBEDLO C#CCCCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(N)=O ZINC001110493374 811528086 /nfs/dbraw/zinc/52/80/86/811528086.db2.gz OKSSGQKBUMOAID-UTUOFQBUSA-N 1 2 263.341 -0.003 20 30 CBEDLO C=CCCOCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@@H+]2CC(N)=O ZINC001111482675 811549497 /nfs/dbraw/zinc/54/94/97/811549497.db2.gz REEJEQMDXLYADI-UTUOFQBUSA-N 1 2 281.356 -0.214 20 30 CBEDLO C=CCCOCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1[N@H+]2CC(N)=O ZINC001111482675 811549506 /nfs/dbraw/zinc/54/95/06/811549506.db2.gz REEJEQMDXLYADI-UTUOFQBUSA-N 1 2 281.356 -0.214 20 30 CBEDLO C=CC[NH+]1CCN(C(=O)CCS(=O)(=O)NC)CC1 ZINC001112846450 811604582 /nfs/dbraw/zinc/60/45/82/811604582.db2.gz PLDXAYORHDQZGF-UHFFFAOYSA-N 1 2 275.374 -0.744 20 30 CBEDLO CC(C)C#CC(=O)N1CC[NH+](CCOCCO)CC1 ZINC001112833438 811604095 /nfs/dbraw/zinc/60/40/95/811604095.db2.gz YJFANDSYANNHFE-UHFFFAOYSA-N 1 2 268.357 -0.201 20 30 CBEDLO C=CC[NH+]1CCN(C(=O)CN(C)S(C)(=O)=O)CC1 ZINC001112914862 811609842 /nfs/dbraw/zinc/60/98/42/811609842.db2.gz ITDVSZMBAYXQEK-UHFFFAOYSA-N 1 2 275.374 -0.792 20 30 CBEDLO C=CC[NH+]1CCN(C(=O)CCNS(C)(=O)=O)CC1 ZINC001112912637 811610767 /nfs/dbraw/zinc/61/07/67/811610767.db2.gz NOISUYYQANGMKL-UHFFFAOYSA-N 1 2 275.374 -0.744 20 30 CBEDLO C=CC[NH+]1CCN(C(=O)CNS(=O)(=O)CC)CC1 ZINC001112915107 811610986 /nfs/dbraw/zinc/61/09/86/811610986.db2.gz ZGAGLMXGQVPYTA-UHFFFAOYSA-N 1 2 275.374 -0.744 20 30 CBEDLO COC(=O)[C@H]1C[N@H+](C)CCN1c1ncc(C#N)c(OC)n1 ZINC001157770097 815465115 /nfs/dbraw/zinc/46/51/15/815465115.db2.gz GBIOUAIKGJPHST-SNVBAGLBSA-N 1 2 291.311 -0.350 20 30 CBEDLO COC(=O)[C@H]1C[N@@H+](C)CCN1c1ncc(C#N)c(OC)n1 ZINC001157770097 815465117 /nfs/dbraw/zinc/46/51/17/815465117.db2.gz GBIOUAIKGJPHST-SNVBAGLBSA-N 1 2 291.311 -0.350 20 30 CBEDLO C#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CCc1cnn[nH]1 ZINC001114858921 812164571 /nfs/dbraw/zinc/16/45/71/812164571.db2.gz KETMZUXKVJYLEL-PJXYFTJBSA-N 1 2 259.313 -0.583 20 30 CBEDLO C#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CCc1cnn[nH]1 ZINC001114858921 812164575 /nfs/dbraw/zinc/16/45/75/812164575.db2.gz KETMZUXKVJYLEL-PJXYFTJBSA-N 1 2 259.313 -0.583 20 30 CBEDLO Cn1c[nH+]cc1CCC(=O)N[C@@H]1[C@H]2CN(CC#N)C[C@H]21 ZINC001115189924 812184908 /nfs/dbraw/zinc/18/49/08/812184908.db2.gz FPCOHXXLBNLNBA-IMRBUKKESA-N 1 2 273.340 -0.077 20 30 CBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCCN(C(=O)OC)CC1 ZINC001116327905 812245733 /nfs/dbraw/zinc/24/57/33/812245733.db2.gz NDZCZEUHDHNTNB-NSHDSACASA-N 1 2 267.329 -0.102 20 30 CBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCCN(C(=O)OC)CC1 ZINC001116327905 812245738 /nfs/dbraw/zinc/24/57/38/812245738.db2.gz NDZCZEUHDHNTNB-NSHDSACASA-N 1 2 267.329 -0.102 20 30 CBEDLO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)NCC(=O)NCC#N)C1 ZINC001117429912 812401924 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C=CC[C@H](C(=O)OC)[NH+]1C[C@H](C(=O)OC)[C@@H](C(=O)OC)C1 ZINC001120256447 812943078 /nfs/dbraw/zinc/94/30/78/812943078.db2.gz MUMCIPCVIINTSG-GARJFASQSA-N 1 2 299.323 -0.002 20 30 CBEDLO Cc1nc(N[C@H](CO)CNC(=O)[C@H](C)C#N)cc[nH+]1 ZINC001121205437 813054412 /nfs/dbraw/zinc/05/44/12/813054412.db2.gz PPNUUGGWMLGYFZ-SCZZXKLOSA-N 1 2 263.301 -0.166 20 30 CBEDLO C#CC[NH+]1CCN(c2nnc([C@H](C)[N+](=O)[O-])n2C)CC1 ZINC001121296987 813060599 /nfs/dbraw/zinc/06/05/99/813060599.db2.gz NIXXJEYXHXVKGU-JTQLQIEISA-N 1 2 278.316 -0.092 20 30 CBEDLO N#CCSCC(=O)NCC[NH2+]Cc1ncccn1 ZINC001123787850 813272069 /nfs/dbraw/zinc/27/20/69/813272069.db2.gz WOLVDOVJUJJDFB-UHFFFAOYSA-N 1 2 265.342 -0.061 20 30 CBEDLO O=C(C#CC1CC1)NCC[NH2+]Cc1cc(=O)n2[nH]ccc2n1 ZINC001126876023 813691419 /nfs/dbraw/zinc/69/14/19/813691419.db2.gz XZZVWWJNXCZVJH-UHFFFAOYSA-N 1 2 299.334 -0.358 20 30 CBEDLO C#CCO[C@@H](C)C(=O)NCC[NH2+]Cc1nonc1C ZINC001127039181 813704688 /nfs/dbraw/zinc/70/46/88/813704688.db2.gz 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ZINC001128646564 813788117 /nfs/dbraw/zinc/78/81/17/813788117.db2.gz AYLWYUDWUDWUTF-NEPJUHHUSA-N 1 2 277.328 -0.711 20 30 CBEDLO CC[C@@H](F)C(=O)N1CC[C@H]2C[N@H+](CC(=O)NCC#N)C[C@H]21 ZINC001188777322 823718225 /nfs/dbraw/zinc/71/82/25/823718225.db2.gz OUZDNYQJZLJTPF-QJPTWQEYSA-N 1 2 296.346 -0.093 20 30 CBEDLO CC[C@@H](F)C(=O)N1CC[C@H]2C[N@@H+](CC(=O)NCC#N)C[C@H]21 ZINC001188777322 823718228 /nfs/dbraw/zinc/71/82/28/823718228.db2.gz OUZDNYQJZLJTPF-QJPTWQEYSA-N 1 2 296.346 -0.093 20 30 CBEDLO N#CCNCCNC(=O)[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 ZINC001131610956 814046310 /nfs/dbraw/zinc/04/63/10/814046310.db2.gz PDYFEEUVJLPKMV-OLZOCXBDSA-N 1 2 296.371 -0.904 20 30 CBEDLO COCCC(=O)N[C@@H]1CC[C@H](C)[N@H+](CC(=O)NCC#N)C1 ZINC001131735025 814062085 /nfs/dbraw/zinc/06/20/85/814062085.db2.gz NVAQOMCZQBKFLA-NWDGAFQWSA-N 1 2 296.371 -0.368 20 30 CBEDLO COCCC(=O)N[C@@H]1CC[C@H](C)[N@@H+](CC(=O)NCC#N)C1 ZINC001131735025 814062093 /nfs/dbraw/zinc/06/20/93/814062093.db2.gz NVAQOMCZQBKFLA-NWDGAFQWSA-N 1 2 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/nfs/dbraw/zinc/32/80/29/220328029.db2.gz HWPGTTIXKWRGRS-CHWSQXEVSA-N 1 2 291.355 -0.234 20 30 CBEDLO C=CCN1CC[C@@H]([N@@H+]2CCO[C@H](Cn3cncn3)C2)C1=O ZINC000328775319 220328817 /nfs/dbraw/zinc/32/88/17/220328817.db2.gz HWPGTTIXKWRGRS-QWHCGFSZSA-N 1 2 291.355 -0.234 20 30 CBEDLO C=CCN1CC[C@@H]([N@H+]2CCO[C@H](Cn3cncn3)C2)C1=O ZINC000328775319 220328821 /nfs/dbraw/zinc/32/88/21/220328821.db2.gz HWPGTTIXKWRGRS-QWHCGFSZSA-N 1 2 291.355 -0.234 20 30 CBEDLO O=C(Nc1cnn(CC[NH+]2CCOCC2)c1)c1cn[nH]n1 ZINC000328944845 220329193 /nfs/dbraw/zinc/32/91/93/220329193.db2.gz JMGJHPLSHOHQLO-UHFFFAOYSA-N 1 2 291.315 -0.030 20 30 CBEDLO CC(=O)N1CC[NH+](CCNC(=O)[C@H]2COCCN2C)CC1 ZINC000328947136 220329211 /nfs/dbraw/zinc/32/92/11/220329211.db2.gz KDMCDAQLKYJMOK-CYBMUJFWSA-N 1 2 298.387 -0.562 20 30 CBEDLO C[C@H](CNC(=O)NC[C@@]1(O)CCOC1)[NH+]1CCOCC1 ZINC000328834594 220329492 /nfs/dbraw/zinc/32/94/92/220329492.db2.gz LYXQKKNJCWCVNC-YPMHNXCESA-N 1 2 287.360 -0.638 20 30 CBEDLO O=C(NC[C@@H]1C[NH+]2CCN1CC2)[C@H]1CCc2nncn2C1 ZINC000328952097 220329562 /nfs/dbraw/zinc/32/95/62/220329562.db2.gz LUSQWRWHQRAQDG-NWDGAFQWSA-N 1 2 290.371 -0.203 20 30 CBEDLO C[C@H](C[NH+]1CCOCC1)NC(=O)NC[C@@H]1COCCO1 ZINC000328873081 220329910 /nfs/dbraw/zinc/32/99/10/220329910.db2.gz QVCKHOWNZAQJFL-VXGBXAGGSA-N 1 2 287.360 -0.374 20 30 CBEDLO Cc1noc(CNC(=O)NCC[NH+]2CCOCC2)n1 ZINC000328886966 220330209 /nfs/dbraw/zinc/33/02/09/220330209.db2.gz ZYLFNVMTQBBICA-UHFFFAOYSA-N 1 2 269.305 -0.286 20 30 CBEDLO C[N@@H+]1CCO[C@@H](CNC(=O)c2cnc3n[nH]nc3c2)C1 ZINC000329097434 220330896 /nfs/dbraw/zinc/33/08/96/220330896.db2.gz CFOQVQPEEYCEOA-VIFPVBQESA-N 1 2 276.300 -0.012 20 30 CBEDLO C[N@H+]1CCO[C@@H](CNC(=O)c2cnc3n[nH]nc3c2)C1 ZINC000329097434 220330899 /nfs/dbraw/zinc/33/08/99/220330899.db2.gz CFOQVQPEEYCEOA-VIFPVBQESA-N 1 2 276.300 -0.012 20 30 CBEDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)Cn1ncn(C)c1=O ZINC000329441736 220337935 /nfs/dbraw/zinc/33/79/35/220337935.db2.gz NDWODPNSQSJYAC-SNVBAGLBSA-N 1 2 283.332 -0.741 20 30 CBEDLO C[C@@H]1COCC[N@H+]1CCNC(=O)Cn1ncn(C)c1=O ZINC000329441736 220337938 /nfs/dbraw/zinc/33/79/38/220337938.db2.gz NDWODPNSQSJYAC-SNVBAGLBSA-N 1 2 283.332 -0.741 20 30 CBEDLO CN1CC[N@H+](C)[C@@H](CNC(=O)N[C@H]2CCCOC2)C1 ZINC000329460739 220338154 /nfs/dbraw/zinc/33/81/54/220338154.db2.gz SFNQLTRSBNFRTQ-RYUDHWBXSA-N 1 2 270.377 -0.085 20 30 CBEDLO CN1CC[N@@H+](C)[C@@H](CNC(=O)N[C@H]2CCCOC2)C1 ZINC000329460739 220338158 /nfs/dbraw/zinc/33/81/58/220338158.db2.gz SFNQLTRSBNFRTQ-RYUDHWBXSA-N 1 2 270.377 -0.085 20 30 CBEDLO Cn1ccc(CCNC(=O)N2C[C@H]3OCC[N@H+](C)[C@@H]3C2)n1 ZINC000329598891 220340344 /nfs/dbraw/zinc/34/03/44/220340344.db2.gz WNOOAPMTJRQMQF-CHWSQXEVSA-N 1 2 293.371 -0.109 20 30 CBEDLO Cn1ccc(CCNC(=O)N2C[C@H]3OCC[N@@H+](C)[C@@H]3C2)n1 ZINC000329598891 220340348 /nfs/dbraw/zinc/34/03/48/220340348.db2.gz WNOOAPMTJRQMQF-CHWSQXEVSA-N 1 2 293.371 -0.109 20 30 CBEDLO C[N@@H+]1CCO[C@@H]2CN(C(=O)NCC3(C)COC3)C[C@@H]21 ZINC000329648239 220340383 /nfs/dbraw/zinc/34/03/83/220340383.db2.gz FBBUHQDPCUZFAZ-WDEREUQCSA-N 1 2 269.345 -0.048 20 30 CBEDLO C[N@H+]1CCO[C@@H]2CN(C(=O)NCC3(C)COC3)C[C@@H]21 ZINC000329648239 220340385 /nfs/dbraw/zinc/34/03/85/220340385.db2.gz FBBUHQDPCUZFAZ-WDEREUQCSA-N 1 2 269.345 -0.048 20 30 CBEDLO CN(C([O-])=[NH+][C@@H]1CCc2[nH]c[nH+]c2C1)[C@@H]1COC[C@H]1O ZINC000329699206 220342417 /nfs/dbraw/zinc/34/24/17/220342417.db2.gz CZSILSAPELBWSM-GGZOMVNGSA-N 1 2 280.328 -0.128 20 30 CBEDLO CN(C([O-])=[NH+][C@@H]1CCc2[nH+]c[nH]c2C1)[C@@H]1COC[C@H]1O ZINC000329699206 220342421 /nfs/dbraw/zinc/34/24/21/220342421.db2.gz CZSILSAPELBWSM-GGZOMVNGSA-N 1 2 280.328 -0.128 20 30 CBEDLO O=C(CN1CCOCC1=O)NCCc1[nH]cc[nH+]1 ZINC000329846011 220343064 /nfs/dbraw/zinc/34/30/64/220343064.db2.gz MAQYOBHIXYHVKT-UHFFFAOYSA-N 1 2 252.274 -0.233 20 30 CBEDLO Cc1nc(CNC(=O)NC[C@@H]2C[N@H+](C)CCO2)no1 ZINC000329775718 220343333 /nfs/dbraw/zinc/34/33/33/220343333.db2.gz NIJWLVUGHWSFOO-SECBINFHSA-N 1 2 269.305 -0.288 20 30 CBEDLO Cc1nc(CNC(=O)NC[C@@H]2C[N@@H+](C)CCO2)no1 ZINC000329775718 220343335 /nfs/dbraw/zinc/34/33/35/220343335.db2.gz NIJWLVUGHWSFOO-SECBINFHSA-N 1 2 269.305 -0.288 20 30 CBEDLO C[N@@H+]1CCO[C@H](CNC(=O)N2CCn3ccnc3C2)C1 ZINC000329806753 220343346 /nfs/dbraw/zinc/34/33/46/220343346.db2.gz BFLGVBQOYDZOPV-LLVKDONJSA-N 1 2 279.344 -0.057 20 30 CBEDLO C[N@H+]1CCO[C@H](CNC(=O)N2CCn3ccnc3C2)C1 ZINC000329806753 220343348 /nfs/dbraw/zinc/34/33/48/220343348.db2.gz BFLGVBQOYDZOPV-LLVKDONJSA-N 1 2 279.344 -0.057 20 30 CBEDLO O=C(NCC[NH+]1CCOCC1)N1CCN2C(=O)NC[C@@H]2C1 ZINC000329823585 220343526 /nfs/dbraw/zinc/34/35/26/220343526.db2.gz ZNOIRTKWMMSKRI-LLVKDONJSA-N 1 2 297.359 -0.854 20 30 CBEDLO O=C1NC[C@H]2CN(C([O-])=[NH+]CCn3cc[nH+]c3)CCN12 ZINC000329816322 220343737 /nfs/dbraw/zinc/34/37/37/220343737.db2.gz VVFSRFOWNKLAQT-JTQLQIEISA-N 1 2 278.316 -0.289 20 30 CBEDLO O=C(NCCn1cc[nH+]c1)N1CCN2C(=O)NC[C@H]2C1 ZINC000329816322 220343741 /nfs/dbraw/zinc/34/37/41/220343741.db2.gz VVFSRFOWNKLAQT-JTQLQIEISA-N 1 2 278.316 -0.289 20 30 CBEDLO C[C@H](CNC(=O)CN1CCOCC1=O)[NH+]1CCN(C)CC1 ZINC000329824584 220343899 /nfs/dbraw/zinc/34/38/99/220343899.db2.gz BODPRSUUWPFRSU-GFCCVEGCSA-N 1 2 298.387 -0.562 20 30 CBEDLO Cc1n[nH]cc1CNC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000329846463 220344127 /nfs/dbraw/zinc/34/41/27/220344127.db2.gz QTPHKKYHUYDRHZ-GFCCVEGCSA-N 1 2 280.376 -0.032 20 30 CBEDLO Cc1n[nH]cc1CNC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000329846463 220344131 /nfs/dbraw/zinc/34/41/31/220344131.db2.gz QTPHKKYHUYDRHZ-GFCCVEGCSA-N 1 2 280.376 -0.032 20 30 CBEDLO CC1(C)COCC[N@@H+]1CCNC(=O)CN1CCOCC1=O ZINC000329877401 220344519 /nfs/dbraw/zinc/34/45/19/220344519.db2.gz JGXZCXNKEJKSCO-UHFFFAOYSA-N 1 2 299.371 -0.088 20 30 CBEDLO CC1(C)COCC[N@H+]1CCNC(=O)CN1CCOCC1=O ZINC000329877401 220344522 /nfs/dbraw/zinc/34/45/22/220344522.db2.gz JGXZCXNKEJKSCO-UHFFFAOYSA-N 1 2 299.371 -0.088 20 30 CBEDLO C[C@@H](CNC(=O)N1CCn2ncnc2C1)[NH+]1CCOCC1 ZINC000329925455 220345441 /nfs/dbraw/zinc/34/54/41/220345441.db2.gz JUYWRIPODYGTDD-NSHDSACASA-N 1 2 294.359 -0.272 20 30 CBEDLO C=CCN1CC[C@H]([NH+]2CCN(C(=O)CCOC)CC2)C1=O ZINC000330372493 220351546 /nfs/dbraw/zinc/35/15/46/220351546.db2.gz ANEGIMIIGSEFQG-ZDUSSCGKSA-N 1 2 295.383 -0.046 20 30 CBEDLO C=CCN1CC[C@H]([NH+]2CCN(CC(=O)NCC)CC2)C1=O ZINC000330410047 220352887 /nfs/dbraw/zinc/35/28/87/220352887.db2.gz YNKHCFOIKNXEHQ-ZDUSSCGKSA-N 1 2 294.399 -0.473 20 30 CBEDLO CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1c[nH+]c(C)[nH]1 ZINC000330450069 220352966 /nfs/dbraw/zinc/35/29/66/220352966.db2.gz JICWUQJILQZKRY-SNVBAGLBSA-N 1 2 293.327 -0.240 20 30 CBEDLO CCC(=O)N[C@H]1CCC[N@H+](CC(=O)NC(=O)NC)C1 ZINC000330424461 220353968 /nfs/dbraw/zinc/35/39/68/220353968.db2.gz HKRNXIWMQVGBBS-VIFPVBQESA-N 1 2 270.333 -0.363 20 30 CBEDLO CCC(=O)N[C@H]1CCC[N@@H+](CC(=O)NC(=O)NC)C1 ZINC000330424461 220353971 /nfs/dbraw/zinc/35/39/71/220353971.db2.gz HKRNXIWMQVGBBS-VIFPVBQESA-N 1 2 270.333 -0.363 20 30 CBEDLO Cn1nccc1NC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000330133149 220348604 /nfs/dbraw/zinc/34/86/04/220348604.db2.gz GHYXMHCKRKXKCB-SNVBAGLBSA-N 1 2 266.349 -0.008 20 30 CBEDLO Cn1nccc1NC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000330133149 220348607 /nfs/dbraw/zinc/34/86/07/220348607.db2.gz GHYXMHCKRKXKCB-SNVBAGLBSA-N 1 2 266.349 -0.008 20 30 CBEDLO COCCN(CCC#N)S(=O)(=O)N1CC[NH+](C)CC1 ZINC000330382297 220351256 /nfs/dbraw/zinc/35/12/56/220351256.db2.gz XDVFESACIGWYIN-UHFFFAOYSA-N 1 2 290.389 -0.659 20 30 CBEDLO CC[C@](C)(O)CNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000330630800 220358696 /nfs/dbraw/zinc/35/86/96/220358696.db2.gz DNJCEQZQQDNCMV-PWSUYJOCSA-N 1 2 259.350 -0.018 20 30 CBEDLO CC[C@](C)(O)CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000330630800 220358698 /nfs/dbraw/zinc/35/86/98/220358698.db2.gz DNJCEQZQQDNCMV-PWSUYJOCSA-N 1 2 259.350 -0.018 20 30 CBEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000330670426 220359070 /nfs/dbraw/zinc/35/90/70/220359070.db2.gz ZKRPAOVQIIRSLC-NWDGAFQWSA-N 1 2 279.344 -0.330 20 30 CBEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000330670426 220359072 /nfs/dbraw/zinc/35/90/72/220359072.db2.gz ZKRPAOVQIIRSLC-NWDGAFQWSA-N 1 2 279.344 -0.330 20 30 CBEDLO CNC(=O)NC(=O)CSCC[NH+]1CCOCC1 ZINC000330670046 220359155 /nfs/dbraw/zinc/35/91/55/220359155.db2.gz VKLNZDOKLFOWRR-UHFFFAOYSA-N 1 2 261.347 -0.288 20 30 CBEDLO CC(C)NC(=O)C[N@H+](C)CC(=O)N1CCO[C@H](C#N)C1 ZINC000330653780 220359214 /nfs/dbraw/zinc/35/92/14/220359214.db2.gz MHUBYZGJBHFAKI-LLVKDONJSA-N 1 2 282.344 -0.806 20 30 CBEDLO CC(C)NC(=O)C[N@@H+](C)CC(=O)N1CCO[C@H](C#N)C1 ZINC000330653780 220359215 /nfs/dbraw/zinc/35/92/15/220359215.db2.gz MHUBYZGJBHFAKI-LLVKDONJSA-N 1 2 282.344 -0.806 20 30 CBEDLO Cc1cc(NC(=O)C(=O)N2CC[NH+](CCO)CC2)n(C)n1 ZINC000330706992 220360086 /nfs/dbraw/zinc/36/00/86/220360086.db2.gz PIFYDVFKLPQBHX-UHFFFAOYSA-N 1 2 295.343 -0.547 20 30 CBEDLO CN(C)C(=O)CCCNC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000330691022 220360447 /nfs/dbraw/zinc/36/04/47/220360447.db2.gz GIANJLSDTWFXHS-LBPRGKRZSA-N 1 2 299.419 -0.396 20 30 CBEDLO CN(C)C(=O)CCCNC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000330691022 220360451 /nfs/dbraw/zinc/36/04/51/220360451.db2.gz GIANJLSDTWFXHS-LBPRGKRZSA-N 1 2 299.419 -0.396 20 30 CBEDLO C[C@H](C(=O)NCCNC(=O)N(C)C)[NH+]1CCOCC1 ZINC000330707700 220360498 /nfs/dbraw/zinc/36/04/98/220360498.db2.gz MMCMYDZQKIGQES-SNVBAGLBSA-N 1 2 272.349 -0.701 20 30 CBEDLO CC[C@](C)(O)CNC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000330716961 220361837 /nfs/dbraw/zinc/36/18/37/220361837.db2.gz DCCWDBGAGOJFEE-AAEUAGOBSA-N 1 2 272.393 -0.103 20 30 CBEDLO CC[C@](C)(O)CNC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000330716961 220361840 /nfs/dbraw/zinc/36/18/40/220361840.db2.gz DCCWDBGAGOJFEE-AAEUAGOBSA-N 1 2 272.393 -0.103 20 30 CBEDLO CC(C)NC(=O)C[N@H+](C)CC(=O)N1CCOC[C@H]1C#N ZINC000330741638 220362446 /nfs/dbraw/zinc/36/24/46/220362446.db2.gz SBVIVKBLWITIGB-LLVKDONJSA-N 1 2 282.344 -0.806 20 30 CBEDLO CC(C)NC(=O)C[N@@H+](C)CC(=O)N1CCOC[C@H]1C#N ZINC000330741638 220362450 /nfs/dbraw/zinc/36/24/50/220362450.db2.gz 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257.319 -0.164 20 30 CBEDLO C[C@H](C#N)CN(C)S(=O)(=O)NCc1c[nH]c[nH+]1 ZINC000599355708 582133394 /nfs/dbraw/zinc/13/33/94/582133394.db2.gz FGMPKQHGLMJITQ-MRVPVSSYSA-N 1 2 257.319 -0.164 20 30 CBEDLO C[C@@H](C#N)CN(C)S(=O)(=O)NCc1c[nH+]c[nH]1 ZINC000599355709 582133457 /nfs/dbraw/zinc/13/34/57/582133457.db2.gz FGMPKQHGLMJITQ-QMMMGPOBSA-N 1 2 257.319 -0.164 20 30 CBEDLO C[C@@H](C#N)CN(C)S(=O)(=O)NCc1c[nH]c[nH+]1 ZINC000599355709 582133458 /nfs/dbraw/zinc/13/34/58/582133458.db2.gz FGMPKQHGLMJITQ-QMMMGPOBSA-N 1 2 257.319 -0.164 20 30 CBEDLO CCN(CCC#N)C(=O)C[N@@H+]1CCCNC(=O)C1 ZINC000726789980 582138003 /nfs/dbraw/zinc/13/80/03/582138003.db2.gz MKLXCLZJIUXQKO-UHFFFAOYSA-N 1 2 252.318 -0.430 20 30 CBEDLO CCN(CCC#N)C(=O)C[N@H+]1CCCNC(=O)C1 ZINC000726789980 582138004 /nfs/dbraw/zinc/13/80/04/582138004.db2.gz MKLXCLZJIUXQKO-UHFFFAOYSA-N 1 2 252.318 -0.430 20 30 CBEDLO C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCCNC(=O)C1 ZINC000726791323 582138164 /nfs/dbraw/zinc/13/81/64/582138164.db2.gz 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C[C@H](C#N)C(=O)N1CC[C@H](C[N@H+](C)Cc2nnnn2C)C1 ZINC001029677881 799206260 /nfs/dbraw/zinc/20/62/60/799206260.db2.gz BIRBSKMZDWNSDE-GHMZBOCLSA-N 1 2 291.359 -0.350 20 30 CBEDLO C[C@H](C#N)C(=O)N1CC[C@H](C[N@@H+](C)Cc2nnnn2C)C1 ZINC001029677881 799206263 /nfs/dbraw/zinc/20/62/63/799206263.db2.gz BIRBSKMZDWNSDE-GHMZBOCLSA-N 1 2 291.359 -0.350 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)CC2OCCCO2)C1 ZINC001030249479 799276298 /nfs/dbraw/zinc/27/62/98/799276298.db2.gz UXJURLZQVXVSNS-UHFFFAOYSA-N 1 2 252.314 -0.037 20 30 CBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2C[C@@H](C)CC(=O)N2)C1 ZINC001030327773 799297045 /nfs/dbraw/zinc/29/70/45/799297045.db2.gz IERZVGATIHAMLS-ZYHUDNBSSA-N 1 2 263.341 -0.275 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CC(=O)N(C)C2)C1 ZINC001030393514 799308271 /nfs/dbraw/zinc/30/82/71/799308271.db2.gz PJQUWHWNHLPZGP-JTQLQIEISA-N 1 2 251.330 -0.159 20 30 CBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2CCCNC2=O)C1 ZINC001030477819 799323510 /nfs/dbraw/zinc/32/35/10/799323510.db2.gz 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C#CCC[NH+]1CC(NC(=O)[C@H]2CCc3nnc(C)n3C2)C1 ZINC001031430199 799489360 /nfs/dbraw/zinc/48/93/60/799489360.db2.gz KXCVHJJLUGBGMH-LBPRGKRZSA-N 1 2 287.367 -0.027 20 30 CBEDLO C=C(Cl)C[NH+]1CC(CNC(=O)[C@H]2CN(C)C(=O)N2)C1 ZINC001031899625 799557577 /nfs/dbraw/zinc/55/75/77/799557577.db2.gz DQUZKKPYIGVJTE-SNVBAGLBSA-N 1 2 286.763 -0.190 20 30 CBEDLO C=C(Cl)C[NH+]1CC(CNC(=O)[C@H]2CNC(=O)N2)C1 ZINC001031945560 799565917 /nfs/dbraw/zinc/56/59/17/799565917.db2.gz ZFEQNNMQRCXJLJ-SECBINFHSA-N 1 2 272.736 -0.532 20 30 CBEDLO C#Cc1cncc(C(=O)NCC2C[NH+]([C@H](C)C(N)=O)C2)c1 ZINC001031963081 799567415 /nfs/dbraw/zinc/56/74/15/799567415.db2.gz DULGBLCTMYKSCX-SNVBAGLBSA-N 1 2 286.335 -0.402 20 30 CBEDLO C=C[C@@H]1OCC[C@H]1C(=O)NCC1C[NH+](CC(=O)N(C)C)C1 ZINC001031987549 799569355 /nfs/dbraw/zinc/56/93/55/799569355.db2.gz SUODAUVWMDFUPT-OLZOCXBDSA-N 1 2 295.383 -0.286 20 30 CBEDLO C#CCC[NH+]1CC(CNC(=O)[C@@H]2CCCS2(=O)=O)C1 ZINC001032198519 799593235 /nfs/dbraw/zinc/59/32/35/799593235.db2.gz 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256.309 -0.063 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1cncnc1 ZINC001032377081 799619253 /nfs/dbraw/zinc/61/92/53/799619253.db2.gz GTMYBMRJNDDKMM-STQMWFEESA-N 1 2 256.309 -0.063 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1COC(=O)N1 ZINC001032384985 799621013 /nfs/dbraw/zinc/62/10/13/799621013.db2.gz ZXEBSPHTWNAYQM-DCAQKATOSA-N 1 2 263.297 -0.597 20 30 CBEDLO CC#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1COC(=O)N1 ZINC001032384985 799621015 /nfs/dbraw/zinc/62/10/15/799621015.db2.gz ZXEBSPHTWNAYQM-DCAQKATOSA-N 1 2 263.297 -0.597 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCNC1=O ZINC001032459434 799630491 /nfs/dbraw/zinc/63/04/91/799630491.db2.gz CHEYUNPBGSNRGF-SDDRHHMPSA-N 1 2 261.325 -0.569 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCCNC1=O ZINC001032459434 799630494 /nfs/dbraw/zinc/63/04/94/799630494.db2.gz CHEYUNPBGSNRGF-SDDRHHMPSA-N 1 2 261.325 -0.569 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@]1(C)CCNC(=O)C1 ZINC001032474404 799633508 /nfs/dbraw/zinc/63/35/08/799633508.db2.gz XLDQGJBLHWQYRS-SLEUVZQESA-N 1 2 275.352 -0.179 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@]1(C)CCNC(=O)C1 ZINC001032474404 799633514 /nfs/dbraw/zinc/63/35/14/799633514.db2.gz XLDQGJBLHWQYRS-SLEUVZQESA-N 1 2 275.352 -0.179 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cccn(C)c1=O ZINC001032739106 799662029 /nfs/dbraw/zinc/66/20/29/799662029.db2.gz YOPWFGIAJBKWPF-RYUDHWBXSA-N 1 2 271.320 -0.083 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cccn(C)c1=O ZINC001032739106 799662034 /nfs/dbraw/zinc/66/20/34/799662034.db2.gz YOPWFGIAJBKWPF-RYUDHWBXSA-N 1 2 271.320 -0.083 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCC(=O)N1C ZINC001032758733 799663328 /nfs/dbraw/zinc/66/33/28/799663328.db2.gz FWDWCTKKWZYBHA-RWMBFGLXSA-N 1 2 275.352 -0.084 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCC(=O)N1C ZINC001032758733 799663332 /nfs/dbraw/zinc/66/33/32/799663332.db2.gz FWDWCTKKWZYBHA-RWMBFGLXSA-N 1 2 275.352 -0.084 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnn(C)c1OC ZINC001032754982 799664533 /nfs/dbraw/zinc/66/45/33/799664533.db2.gz YNHFYVHGULBJIK-QWRGUYRKSA-N 1 2 274.324 -0.039 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cnn(C)c1OC ZINC001032754982 799664536 /nfs/dbraw/zinc/66/45/36/799664536.db2.gz YNHFYVHGULBJIK-QWRGUYRKSA-N 1 2 274.324 -0.039 20 30 CBEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1COCCN1C(C)=O ZINC001032792434 799667429 /nfs/dbraw/zinc/66/74/29/799667429.db2.gz ZXJOUADGABMYQC-MELADBBJSA-N 1 2 291.351 -0.848 20 30 CBEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1COCCN1C(C)=O ZINC001032792434 799667434 /nfs/dbraw/zinc/66/74/34/799667434.db2.gz ZXJOUADGABMYQC-MELADBBJSA-N 1 2 291.351 -0.848 20 30 CBEDLO C#CC[N@H+]1CC[C@@H](N(C)C(=O)[C@H]2CN(C)C[C@@H](C)O2)C1 ZINC001033180690 799724061 /nfs/dbraw/zinc/72/40/61/799724061.db2.gz AXFVFKPDMJKIIC-MGPQQGTHSA-N 1 2 279.384 -0.129 20 30 CBEDLO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)[C@H]2CN(C)C[C@@H](C)O2)C1 ZINC001033180690 799724062 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C#CCC[NH+]1CC(N(C)C(=O)[C@H]2CCC(=O)N2C)C1 ZINC001043617010 801578526 /nfs/dbraw/zinc/57/85/26/801578526.db2.gz QGLKMWXLGYPERP-GFCCVEGCSA-N 1 2 263.341 -0.227 20 30 CBEDLO C=CC[NH+]1CC(N(C)C(=O)CN2CCC(=O)NC2=O)C1 ZINC001044145704 801623650 /nfs/dbraw/zinc/62/36/50/801623650.db2.gz XDFZNIUSRFPDIJ-UHFFFAOYSA-N 1 2 280.328 -0.743 20 30 CBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)CN2C(=O)CCC2=O)C1 ZINC001044275875 801635622 /nfs/dbraw/zinc/63/56/22/801635622.db2.gz PJDWQSXPVRMQOZ-UHFFFAOYSA-N 1 2 279.340 -0.146 20 30 CBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)[C@H]2CCS(=O)(=O)N2)C1 ZINC001044308084 801638636 /nfs/dbraw/zinc/63/86/36/801638636.db2.gz YBXDENJGOTVAIA-LLVKDONJSA-N 1 2 287.385 -0.603 20 30 CBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)[C@@H]2COCCN2C(C)=O)C1 ZINC001044313346 801641141 /nfs/dbraw/zinc/64/11/41/801641141.db2.gz QPTXMDFWTJDLFR-AWEZNQCLSA-N 1 2 295.383 -0.048 20 30 CBEDLO C#CC[NH2+][C@H]1CCN(C(=O)Cc2ncn[nH]2)[C@@H](C)C1 ZINC001044819427 801671313 /nfs/dbraw/zinc/67/13/13/801671313.db2.gz 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/nfs/dbraw/zinc/99/40/47/810994047.db2.gz RSZOAOQRTXPRON-NWDGAFQWSA-N 1 2 297.399 -0.114 20 30 CBEDLO C[C@H](C#N)C(=O)NCC1CC([NH2+]Cc2nnn(C)n2)C1 ZINC001100191423 811034994 /nfs/dbraw/zinc/03/49/94/811034994.db2.gz JWOBRMPCDREDEU-XNWIYYODSA-N 1 2 277.332 -0.646 20 30 CBEDLO C#CCNC(=O)CC(=O)N(C)CCNc1cc[nH+]c(C)n1 ZINC001101550915 811110533 /nfs/dbraw/zinc/11/05/33/811110533.db2.gz HVZUSNAVMYRMAQ-UHFFFAOYSA-N 1 2 289.339 -0.205 20 30 CBEDLO CN(CCNc1ccnc(C#N)n1)C(=O)Cc1[nH]cc[nH+]1 ZINC001101728562 811122526 /nfs/dbraw/zinc/12/25/26/811122526.db2.gz BOJJZDIQEKADOV-UHFFFAOYSA-N 1 2 285.311 -0.394 20 30 CBEDLO C[C@@H](CNc1ccnc(C#N)n1)N(C)C(=O)Cn1cc[nH+]c1 ZINC001104604242 811207168 /nfs/dbraw/zinc/20/71/68/811207168.db2.gz NPNJBMNQXXPYES-NSHDSACASA-N 1 2 299.338 -0.074 20 30 CBEDLO CC#CC[NH2+]Cc1cn(C2CN(C(=O)CCOC)C2)nn1 ZINC001105130040 811216044 /nfs/dbraw/zinc/21/60/44/811216044.db2.gz DSWBHBLPBHFFJH-UHFFFAOYSA-N 1 2 291.355 -0.189 20 30 CBEDLO C#CC[NH2+]Cc1cn(C2CN(C(=O)c3cn[nH]c3)C2)nn1 ZINC001105169773 811217028 /nfs/dbraw/zinc/21/70/28/811217028.db2.gz MSKVQXXFDIQEAM-UHFFFAOYSA-N 1 2 285.311 -0.579 20 30 CBEDLO C#CC[NH2+]Cc1cn(C2CN(C(=O)c3cc[nH]n3)C2)nn1 ZINC001105164503 811217214 /nfs/dbraw/zinc/21/72/14/811217214.db2.gz FQDHHMNQNMAYDB-UHFFFAOYSA-N 1 2 285.311 -0.579 20 30 CBEDLO C#CC[NH2+]Cc1cn(C2CN(C(=O)c3ccn[nH]3)C2)nn1 ZINC001105164503 811217219 /nfs/dbraw/zinc/21/72/19/811217219.db2.gz FQDHHMNQNMAYDB-UHFFFAOYSA-N 1 2 285.311 -0.579 20 30 CBEDLO C#CC[NH2+]Cc1cn(C2CN(C(=O)[C@@H](C)OCC)C2)nn1 ZINC001105169672 811217655 /nfs/dbraw/zinc/21/76/55/811217655.db2.gz KAPAHJSIWYOJCZ-LLVKDONJSA-N 1 2 291.355 -0.191 20 30 CBEDLO C#CC[NH2+]Cc1cn(C2CN(C(=O)[C@@H]3CCCO3)C2)nn1 ZINC001105146378 811218209 /nfs/dbraw/zinc/21/82/09/811218209.db2.gz CIBAYXNWQDVQDF-ZDUSSCGKSA-N 1 2 289.339 -0.437 20 30 CBEDLO CC#CC[NH2+]Cc1cn(C2CN(C(=O)[C@H](C)C#N)C2)nn1 ZINC001105189561 811220866 /nfs/dbraw/zinc/22/08/66/811220866.db2.gz FZOVBRMDFLEKBA-LLVKDONJSA-N 1 2 286.339 -0.066 20 30 CBEDLO C#CCNCc1cn(C2CN(C(=O)Cn3cc[nH+]c3)C2)nn1 ZINC001105382324 811226862 /nfs/dbraw/zinc/22/68/62/811226862.db2.gz FRTKAWGTWDLQOP-UHFFFAOYSA-N 1 2 299.338 -0.719 20 30 CBEDLO C#CC[NH2+]Cc1cn(C2CN(C(=O)c3ccn(C)n3)C2)nn1 ZINC001105372334 811227581 /nfs/dbraw/zinc/22/75/81/811227581.db2.gz ALTCYCBSZLSMNL-UHFFFAOYSA-N 1 2 299.338 -0.569 20 30 CBEDLO C#CCC[NH+]1CC(n2cc(CNC(=O)[C@@H](C)OC)nn2)C1 ZINC001107140168 811327458 /nfs/dbraw/zinc/32/74/58/811327458.db2.gz ZQNKHIZGPWCGMN-LLVKDONJSA-N 1 2 291.355 -0.191 20 30 CBEDLO C#CCCCC(=O)NCc1cn(C2C[NH+](CCO)C2)nn1 ZINC001107164795 811330051 /nfs/dbraw/zinc/33/00/51/811330051.db2.gz KBTGNMPCWFIRLC-UHFFFAOYSA-N 1 2 291.355 -0.453 20 30 CBEDLO COCC[NH+]1CC(n2cc(CNC(=O)[C@H](C)C#N)nn2)C1 ZINC001107149652 811330499 /nfs/dbraw/zinc/33/04/99/811330499.db2.gz MLOXKUBXBSLPRQ-SNVBAGLBSA-N 1 2 292.343 -0.443 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@](C)(CNC(=O)CNC(N)=O)C1 ZINC001107724039 811361157 /nfs/dbraw/zinc/36/11/57/811361157.db2.gz IMLMJRHNODYSNJ-LBPRGKRZSA-N 1 2 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CBEDLO C=C(C)C[N@@H+]1CCO[C@](C)(CNC(=O)c2nnn(C)n2)C1 ZINC001108136913 811415743 /nfs/dbraw/zinc/41/57/43/811415743.db2.gz VOVGTYPWMZDWIG-CYBMUJFWSA-N 1 2 294.359 -0.393 20 30 CBEDLO C=C(C)C[N@H+]1CCO[C@](C)(CNC(=O)c2nnn(C)n2)C1 ZINC001108136913 811415747 /nfs/dbraw/zinc/41/57/47/811415747.db2.gz VOVGTYPWMZDWIG-CYBMUJFWSA-N 1 2 294.359 -0.393 20 30 CBEDLO CC#CC[N@@H+]1CCO[C@](C)(CNC(=O)C2(C(N)=O)CC2)C1 ZINC001108174561 811420147 /nfs/dbraw/zinc/42/01/47/811420147.db2.gz DFKJRHAYPDXXEB-CQSZACIVSA-N 1 2 293.367 -0.518 20 30 CBEDLO CC#CC[N@H+]1CCO[C@](C)(CNC(=O)C2(C(N)=O)CC2)C1 ZINC001108174561 811420152 /nfs/dbraw/zinc/42/01/52/811420152.db2.gz DFKJRHAYPDXXEB-CQSZACIVSA-N 1 2 293.367 -0.518 20 30 CBEDLO C=CC[N@@H+]1CCO[C@@](C)(CNC(=O)c2cnn(C)n2)C1 ZINC001108278029 811430514 /nfs/dbraw/zinc/43/05/14/811430514.db2.gz FFQLHXPDRCRSLX-ZDUSSCGKSA-N 1 2 279.344 -0.178 20 30 CBEDLO C=CC[N@H+]1CCO[C@@](C)(CNC(=O)c2cnn(C)n2)C1 ZINC001108278029 811430518 /nfs/dbraw/zinc/43/05/18/811430518.db2.gz 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COc1ccnc(CNC[C@H](O)C[N@H+](C)CCC#N)n1 ZINC000573913750 354924418 /nfs/dbraw/zinc/92/44/18/354924418.db2.gz LOJSIWZFQBVKCT-NSHDSACASA-N 1 2 279.344 -0.219 20 30 CBEDLO COc1ccnc(CNC[C@H](O)C[N@@H+](C)CCC#N)n1 ZINC000573913750 354924420 /nfs/dbraw/zinc/92/44/20/354924420.db2.gz LOJSIWZFQBVKCT-NSHDSACASA-N 1 2 279.344 -0.219 20 30 CBEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)c1ccc(C(N)=O)cn1 ZINC000574045244 354927690 /nfs/dbraw/zinc/92/76/90/354927690.db2.gz OMWLBFMNJFUSKE-CYBMUJFWSA-N 1 2 275.312 -0.246 20 30 CBEDLO COC(=O)Cn1cc(C[NH+]2CCOCC2)cc(C#N)c1=O ZINC000580930651 355001714 /nfs/dbraw/zinc/00/17/14/355001714.db2.gz WAMPTASJBSGOSJ-UHFFFAOYSA-N 1 2 291.307 -0.275 20 30 CBEDLO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)CCC#N)CC1 ZINC000584850493 355040887 /nfs/dbraw/zinc/04/08/87/355040887.db2.gz PTIIXILRXLTZFU-LLVKDONJSA-N 1 2 275.374 -0.382 20 30 CBEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000582336115 355013778 /nfs/dbraw/zinc/01/37/78/355013778.db2.gz SGZHLXSMRQRYNI-LLVKDONJSA-N 1 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/nfs/dbraw/zinc/12/21/09/355122109.db2.gz ISPODHAVKPKVEU-JSGCOSHPSA-N 1 2 296.371 -0.233 20 30 CBEDLO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592144589 355132836 /nfs/dbraw/zinc/13/28/36/355132836.db2.gz BGUWLZPRDIQAID-GFCCVEGCSA-N 1 2 266.301 -0.651 20 30 CBEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592144589 355132838 /nfs/dbraw/zinc/13/28/38/355132838.db2.gz BGUWLZPRDIQAID-GFCCVEGCSA-N 1 2 266.301 -0.651 20 30 CBEDLO CC1(C(N)=O)C[NH+](CC(=O)NCc2ccc(C#N)cc2)C1 ZINC000592136156 355132987 /nfs/dbraw/zinc/13/29/87/355132987.db2.gz JSAZWPCJBIOQJR-UHFFFAOYSA-N 1 2 286.335 -0.018 20 30 CBEDLO C[C@@H]1CN(C(=O)C[N@@H+]2CC[C@@](O)(CC#N)C2)C[C@H](C)O1 ZINC000592146533 355133088 /nfs/dbraw/zinc/13/30/88/355133088.db2.gz CPTBYTBAFBTPLI-SCRDCRAPSA-N 1 2 281.356 -0.027 20 30 CBEDLO C[C@@H]1CN(C(=O)C[N@H+]2CC[C@@](O)(CC#N)C2)C[C@H](C)O1 ZINC000592146533 355133091 /nfs/dbraw/zinc/13/30/91/355133091.db2.gz CPTBYTBAFBTPLI-SCRDCRAPSA-N 1 2 281.356 -0.027 20 30 CBEDLO COC[C@H](C)NC(=O)NC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592144607 355133210 /nfs/dbraw/zinc/13/32/10/355133210.db2.gz DACZZYLJUGJYGX-GWCFXTLKSA-N 1 2 298.343 -0.802 20 30 CBEDLO COC[C@H](C)NC(=O)NC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592144607 355133216 /nfs/dbraw/zinc/13/32/16/355133216.db2.gz DACZZYLJUGJYGX-GWCFXTLKSA-N 1 2 298.343 -0.802 20 30 CBEDLO C[C@H](C(=O)NC1(C#N)CCC1)[NH+]1CC(C)(C(N)=O)C1 ZINC000592136256 355133898 /nfs/dbraw/zinc/13/38/98/355133898.db2.gz XDLOTABKOLPLJB-SECBINFHSA-N 1 2 264.329 -0.255 20 30 CBEDLO CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592147350 355133977 /nfs/dbraw/zinc/13/39/77/355133977.db2.gz OMDUBAPMIAVOHB-SKDRFNHKSA-N 1 2 268.317 -0.429 20 30 CBEDLO CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592147350 355133980 /nfs/dbraw/zinc/13/39/80/355133980.db2.gz OMDUBAPMIAVOHB-SKDRFNHKSA-N 1 2 268.317 -0.429 20 30 CBEDLO CCOC(=O)CN(C)C(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592151121 355134450 /nfs/dbraw/zinc/13/44/50/355134450.db2.gz MEEJHZFLIYGJKR-CYBMUJFWSA-N 1 2 283.328 -0.642 20 30 CBEDLO CCOC(=O)CN(C)C(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592151121 355134454 /nfs/dbraw/zinc/13/44/54/355134454.db2.gz MEEJHZFLIYGJKR-CYBMUJFWSA-N 1 2 283.328 -0.642 20 30 CBEDLO CCOC(=O)CCCNC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592148438 355134517 /nfs/dbraw/zinc/13/45/17/355134517.db2.gz VBKWMKGLMLDBAD-AWEZNQCLSA-N 1 2 297.355 -0.204 20 30 CBEDLO CCOC(=O)CCCNC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592148438 355134522 /nfs/dbraw/zinc/13/45/22/355134522.db2.gz VBKWMKGLMLDBAD-AWEZNQCLSA-N 1 2 297.355 -0.204 20 30 CBEDLO COC(=O)CNC(=O)[C@@H](C)[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592148986 355134628 /nfs/dbraw/zinc/13/46/28/355134628.db2.gz GLHBMKKCJMUJIZ-BXKDBHETSA-N 1 2 269.301 -0.985 20 30 CBEDLO COC(=O)CNC(=O)[C@@H](C)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592148986 355134631 /nfs/dbraw/zinc/13/46/31/355134631.db2.gz GLHBMKKCJMUJIZ-BXKDBHETSA-N 1 2 269.301 -0.985 20 30 CBEDLO COC(=O)[C@@H](NC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1)C(C)C ZINC000592153716 355135126 /nfs/dbraw/zinc/13/51/26/355135126.db2.gz OBNQFKUHUMKIFH-GXTWGEPZSA-N 1 2 297.355 -0.349 20 30 CBEDLO COC(=O)[C@@H](NC(=O)C[N@H+]1CC[C@](O)(CC#N)C1)C(C)C ZINC000592153716 355135128 /nfs/dbraw/zinc/13/51/28/355135128.db2.gz OBNQFKUHUMKIFH-GXTWGEPZSA-N 1 2 297.355 -0.349 20 30 CBEDLO CCS(=O)(=O)NCC[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592150265 355135191 /nfs/dbraw/zinc/13/51/91/355135191.db2.gz CVNYYTPXUDCGNW-JTQLQIEISA-N 1 2 261.347 -0.724 20 30 CBEDLO CCS(=O)(=O)NCC[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592150265 355135193 /nfs/dbraw/zinc/13/51/93/355135193.db2.gz CVNYYTPXUDCGNW-JTQLQIEISA-N 1 2 261.347 -0.724 20 30 CBEDLO CC[N@@H+]1CCOC[C@H]1C(=O)N1CC[C@](O)(CC#N)C1 ZINC000592848588 355174474 /nfs/dbraw/zinc/17/44/74/355174474.db2.gz YFDIRZNOUCVANJ-WCQYABFASA-N 1 2 267.329 -0.416 20 30 CBEDLO CC[N@H+]1CCOC[C@H]1C(=O)N1CC[C@](O)(CC#N)C1 ZINC000592848588 355174479 /nfs/dbraw/zinc/17/44/79/355174479.db2.gz YFDIRZNOUCVANJ-WCQYABFASA-N 1 2 267.329 -0.416 20 30 CBEDLO CN1CCOC[C@@H]1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000593153164 355197451 /nfs/dbraw/zinc/19/74/51/355197451.db2.gz CBFNRCVRADCBTL-ZYHUDNBSSA-N 1 2 254.334 -0.723 20 30 CBEDLO CN1CC[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)CCC1=O ZINC000595783230 355307039 /nfs/dbraw/zinc/30/70/39/355307039.db2.gz PBDHQCXWKHQLLT-AWEZNQCLSA-N 1 2 278.356 -0.041 20 30 CBEDLO CN1CC[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)CCC1=O ZINC000595783230 355307041 /nfs/dbraw/zinc/30/70/41/355307041.db2.gz PBDHQCXWKHQLLT-AWEZNQCLSA-N 1 2 278.356 -0.041 20 30 CBEDLO COCC[N@H+](CCC#N)CCN1C(=O)CN(C)C1=O ZINC000595346895 355282940 /nfs/dbraw/zinc/28/29/40/355282940.db2.gz NDOPJADOEORJMY-UHFFFAOYSA-N 1 2 268.317 -0.258 20 30 CBEDLO COCC[N@@H+](CCC#N)CCN1C(=O)CN(C)C1=O ZINC000595346895 355282942 /nfs/dbraw/zinc/28/29/42/355282942.db2.gz NDOPJADOEORJMY-UHFFFAOYSA-N 1 2 268.317 -0.258 20 30 CBEDLO N#CCCN(CC[NH+]1CCOCC1)C(=O)[C@H](O)C1CC1 ZINC000597019390 355370095 /nfs/dbraw/zinc/37/00/95/355370095.db2.gz AFXKCXQIICPJEX-CYBMUJFWSA-N 1 2 281.356 -0.168 20 30 CBEDLO C=CCNC(=O)C[NH+]1CCN(c2cc(C#N)cnn2)CC1 ZINC000596061559 355340090 /nfs/dbraw/zinc/34/00/90/355340090.db2.gz BNKPDPJXPIOHEQ-UHFFFAOYSA-N 1 2 286.339 -0.228 20 30 CBEDLO CC(C)(C(N)=O)[NH+]1CCN(c2cc(C#N)cnn2)CC1 ZINC000596152079 355345881 /nfs/dbraw/zinc/34/58/81/355345881.db2.gz HCMQINRPHGMSJO-UHFFFAOYSA-N 1 2 274.328 -0.266 20 30 CBEDLO CN(C[C@H](O)C[NH+]1CCOCC1)c1c(C#N)cnn1C ZINC000596159947 355346557 /nfs/dbraw/zinc/34/65/57/355346557.db2.gz TUMOCBKBAHSZTJ-LBPRGKRZSA-N 1 2 279.344 -0.579 20 30 CBEDLO CN(Cc1c[nH+]c[nH]1)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000596304689 355353970 /nfs/dbraw/zinc/35/39/70/355353970.db2.gz BUAVBHGWPHIWSJ-UHFFFAOYSA-N 1 2 274.284 -0.685 20 30 CBEDLO CN(Cc1c[nH]c[nH+]1)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000596304689 355353972 /nfs/dbraw/zinc/35/39/72/355353972.db2.gz BUAVBHGWPHIWSJ-UHFFFAOYSA-N 1 2 274.284 -0.685 20 30 CBEDLO COc1ccc(C#N)cc1C[N@@H+]1C[C@H](O)C[C@H]1C(N)=O ZINC000596619743 355360621 /nfs/dbraw/zinc/36/06/21/355360621.db2.gz ADAOOVGDMQRBJK-NEPJUHHUSA-N 1 2 275.308 -0.013 20 30 CBEDLO COc1ccc(C#N)cc1C[N@H+]1C[C@H](O)C[C@H]1C(N)=O ZINC000596619743 355360622 /nfs/dbraw/zinc/36/06/22/355360622.db2.gz ADAOOVGDMQRBJK-NEPJUHHUSA-N 1 2 275.308 -0.013 20 30 CBEDLO C[C@H](CC#N)C(=O)N[C@@H](CO)C[NH+]1CCOCC1 ZINC000597615608 355401289 /nfs/dbraw/zinc/40/12/89/355401289.db2.gz GUFNNPWIQVYBKA-GHMZBOCLSA-N 1 2 255.318 -0.655 20 30 CBEDLO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1C[C@@H](O)CC(C)(C)C#N ZINC000598617365 355447513 /nfs/dbraw/zinc/44/75/13/355447513.db2.gz SEDBANAWPBEJMT-DCAQKATOSA-N 1 2 270.329 -0.105 20 30 CBEDLO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1C[C@@H](O)CC(C)(C)C#N ZINC000598617365 355447516 /nfs/dbraw/zinc/44/75/16/355447516.db2.gz SEDBANAWPBEJMT-DCAQKATOSA-N 1 2 270.329 -0.105 20 30 CBEDLO CNC(=O)NC[C@@H]1C[N@H+](CCOCCC#N)CCO1 ZINC000599537887 355496009 /nfs/dbraw/zinc/49/60/09/355496009.db2.gz BBADMLCSSOBOBU-LLVKDONJSA-N 1 2 270.333 -0.454 20 30 CBEDLO CNC(=O)NC[C@@H]1C[N@@H+](CCOCCC#N)CCO1 ZINC000599537887 355496010 /nfs/dbraw/zinc/49/60/10/355496010.db2.gz BBADMLCSSOBOBU-LLVKDONJSA-N 1 2 270.333 -0.454 20 30 CBEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@](OC)(C(=O)OC)C1 ZINC000599565363 355500199 /nfs/dbraw/zinc/50/01/99/355500199.db2.gz RBEPJHGVOQEPKB-SKDRFNHKSA-N 1 2 257.286 -0.022 20 30 CBEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@](OC)(C(=O)OC)C1 ZINC000599565363 355500201 /nfs/dbraw/zinc/50/02/01/355500201.db2.gz RBEPJHGVOQEPKB-SKDRFNHKSA-N 1 2 257.286 -0.022 20 30 CBEDLO Cn1cc(CCN(CCC#N)CC[NH+]2CCOCC2)nn1 ZINC000599307550 355479101 /nfs/dbraw/zinc/47/91/01/355479101.db2.gz KKHUDMWXDMXXEH-UHFFFAOYSA-N 1 2 292.387 -0.095 20 30 CBEDLO C[N@@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)CC#N ZINC000600232562 355530790 /nfs/dbraw/zinc/53/07/90/355530790.db2.gz RVSHDGPPRFBSPU-CYBMUJFWSA-N 1 2 267.329 -0.368 20 30 CBEDLO C[N@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)CC#N ZINC000600232562 355530793 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CBEDLO C[C@@H]1C[N@H+](CC(N)=O)C[C@H]1NC(=O)c1c[nH]c(C#N)c1 ZINC001079594034 805929333 /nfs/dbraw/zinc/92/93/33/805929333.db2.gz VGSVVCJMSCGFAK-LDYMZIIASA-N 1 2 275.312 -0.578 20 30 CBEDLO C[C@@H]1C[N@@H+](CC(N)=O)C[C@H]1NC(=O)c1c[nH]c(C#N)c1 ZINC001079594034 805929339 /nfs/dbraw/zinc/92/93/39/805929339.db2.gz VGSVVCJMSCGFAK-LDYMZIIASA-N 1 2 275.312 -0.578 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)[C@H]2CCS(=O)(=O)C2)C1 ZINC001080075474 805958792 /nfs/dbraw/zinc/95/87/92/805958792.db2.gz AOEVDGBKRQQBNF-FRRDWIJNSA-N 1 2 298.408 -0.119 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)[C@H]2CCS(=O)(=O)C2)C1 ZINC001080075474 805958801 /nfs/dbraw/zinc/95/88/01/805958801.db2.gz AOEVDGBKRQQBNF-FRRDWIJNSA-N 1 2 298.408 -0.119 20 30 CBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)[C@H](C)n2cccn2)[C@H](OC)C1 ZINC001081390032 806074970 /nfs/dbraw/zinc/07/49/70/806074970.db2.gz LFKVFFMNLVIHAG-YNEHKIRRSA-N 1 2 276.340 -0.107 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)[C@H](C)n2cccn2)[C@H](OC)C1 ZINC001081390032 806074980 /nfs/dbraw/zinc/07/49/80/806074980.db2.gz LFKVFFMNLVIHAG-YNEHKIRRSA-N 1 2 276.340 -0.107 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2cnsn2)[C@H](OC)C1 ZINC001081400373 806076247 /nfs/dbraw/zinc/07/62/47/806076247.db2.gz SSWZRLBMGCDUMF-GHMZBOCLSA-N 1 2 280.353 -0.010 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)c2cnsn2)[C@H](OC)C1 ZINC001081400373 806076257 /nfs/dbraw/zinc/07/62/57/806076257.db2.gz SSWZRLBMGCDUMF-GHMZBOCLSA-N 1 2 280.353 -0.010 20 30 CBEDLO CC#CC[N@@H+]1C[C@@H](NC(=O)c2ncc[nH]2)[C@H](OC)C1 ZINC001081646793 806112945 /nfs/dbraw/zinc/11/29/45/806112945.db2.gz XNZCZRBQKUUDHG-GHMZBOCLSA-N 1 2 262.313 -0.138 20 30 CBEDLO CC#CC[N@H+]1C[C@@H](NC(=O)c2ncc[nH]2)[C@H](OC)C1 ZINC001081646793 806112950 /nfs/dbraw/zinc/11/29/50/806112950.db2.gz XNZCZRBQKUUDHG-GHMZBOCLSA-N 1 2 262.313 -0.138 20 30 CBEDLO C#CC[N@H+]1C[C@@H](NC(=O)c2c(C)nnn2CC)[C@H](OC)C1 ZINC001081792210 806121245 /nfs/dbraw/zinc/12/12/45/806121245.db2.gz JAPPLHWWXBTBFL-VXGBXAGGSA-N 1 2 291.355 -0.331 20 30 CBEDLO 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C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc[n+]([O-])cc2)C1 ZINC001047291300 801821328 /nfs/dbraw/zinc/82/13/28/801821328.db2.gz ZEPXSGFVUWCEEE-STQMWFEESA-N 1 2 275.308 -0.930 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc[n+]([O-])cc2)C1 ZINC001047291300 801821333 /nfs/dbraw/zinc/82/13/33/801821333.db2.gz ZEPXSGFVUWCEEE-STQMWFEESA-N 1 2 275.308 -0.930 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(CC)n[nH]2)C1 ZINC001047310239 801826024 /nfs/dbraw/zinc/82/60/24/801826024.db2.gz SVQOAPYHCKVMKZ-STQMWFEESA-N 1 2 276.340 -0.278 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(CC)n[nH]2)C1 ZINC001047310239 801826029 /nfs/dbraw/zinc/82/60/29/801826029.db2.gz SVQOAPYHCKVMKZ-STQMWFEESA-N 1 2 276.340 -0.278 20 30 CBEDLO CC#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(C)[nH]n2)C1 ZINC001047317327 801831831 /nfs/dbraw/zinc/83/18/31/801831831.db2.gz RQOIMFKKALOPEO-STQMWFEESA-N 1 2 276.340 -0.141 20 30 CBEDLO CC#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(C)[nH]n2)C1 ZINC001047317327 801831839 /nfs/dbraw/zinc/83/18/39/801831839.db2.gz RQOIMFKKALOPEO-STQMWFEESA-N 1 2 276.340 -0.141 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccnn2C)C1 ZINC001047323192 801835428 /nfs/dbraw/zinc/83/54/28/801835428.db2.gz QFDNJDKKJBYELG-RYUDHWBXSA-N 1 2 262.313 -0.830 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccnn2C)C1 ZINC001047323192 801835435 /nfs/dbraw/zinc/83/54/35/801835435.db2.gz QFDNJDKKJBYELG-RYUDHWBXSA-N 1 2 262.313 -0.830 20 30 CBEDLO CN(C(=O)c1cc(C#N)c[nH]1)[C@H]1C[N@H+](CCF)C[C@@H]1O ZINC001047337750 801840543 /nfs/dbraw/zinc/84/05/43/801840543.db2.gz HPLWLSMHOISSHF-RYUDHWBXSA-N 1 2 280.303 -0.027 20 30 CBEDLO CN(C(=O)c1cc(C#N)c[nH]1)[C@H]1C[N@@H+](CCF)C[C@@H]1O ZINC001047337750 801840549 /nfs/dbraw/zinc/84/05/49/801840549.db2.gz HPLWLSMHOISSHF-RYUDHWBXSA-N 1 2 280.303 -0.027 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cncnc2)C1 ZINC001047356635 801847952 /nfs/dbraw/zinc/84/79/52/801847952.db2.gz DIVVEMQMQCGPNB-RYUDHWBXSA-N 1 2 260.297 -0.773 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cncnc2)C1 ZINC001047356635 801847955 /nfs/dbraw/zinc/84/79/55/801847955.db2.gz DIVVEMQMQCGPNB-RYUDHWBXSA-N 1 2 260.297 -0.773 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccc3nc[nH]c3n2)C1 ZINC001047423219 801868790 /nfs/dbraw/zinc/86/87/90/801868790.db2.gz KKYRNHNLAAPXTJ-STQMWFEESA-N 1 2 299.334 -0.292 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccc3nc[nH]c3n2)C1 ZINC001047423219 801868794 /nfs/dbraw/zinc/86/87/94/801868794.db2.gz KKYRNHNLAAPXTJ-STQMWFEESA-N 1 2 299.334 -0.292 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(OCC)n[nH]2)C1 ZINC001047422971 801869346 /nfs/dbraw/zinc/86/93/46/801869346.db2.gz GQBIHBBDEWFCHZ-RYUDHWBXSA-N 1 2 292.339 -0.441 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc(OCC)n[nH]2)C1 ZINC001047422971 801869351 /nfs/dbraw/zinc/86/93/51/801869351.db2.gz GQBIHBBDEWFCHZ-RYUDHWBXSA-N 1 2 292.339 -0.441 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2conc2CC)C1 ZINC001047517317 801892376 /nfs/dbraw/zinc/89/23/76/801892376.db2.gz CZOHXDMBJWOSEJ-STQMWFEESA-N 1 2 277.324 -0.013 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2conc2CC)C1 ZINC001047517317 801892382 /nfs/dbraw/zinc/89/23/82/801892382.db2.gz CZOHXDMBJWOSEJ-STQMWFEESA-N 1 2 277.324 -0.013 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnc3cccnn23)C1 ZINC001047555665 801900577 /nfs/dbraw/zinc/90/05/77/801900577.db2.gz LINLCUUPXKSTMN-STQMWFEESA-N 1 2 299.334 -0.520 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cnc3cccnn23)C1 ZINC001047555665 801900580 /nfs/dbraw/zinc/90/05/80/801900580.db2.gz LINLCUUPXKSTMN-STQMWFEESA-N 1 2 299.334 -0.520 20 30 CBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2conc2COC)C1 ZINC001047594056 801908237 /nfs/dbraw/zinc/90/82/37/801908237.db2.gz NJVKBJZBTVXEAO-STQMWFEESA-N 1 2 293.323 -0.429 20 30 CBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2conc2COC)C1 ZINC001047594056 801908241 /nfs/dbraw/zinc/90/82/41/801908241.db2.gz NJVKBJZBTVXEAO-STQMWFEESA-N 1 2 293.323 -0.429 20 30 CBEDLO C#CC[N@H+]1CC[C@H]2[C@H]1CCCN2C(=O)C1CS(=O)(=O)C1 ZINC001049498839 802024769 /nfs/dbraw/zinc/02/47/69/802024769.db2.gz OGNONMPRELZYQK-OLZOCXBDSA-N 1 2 296.392 -0.271 20 30 CBEDLO C#CC[N@@H+]1CC[C@H]2[C@H]1CCCN2C(=O)C1CS(=O)(=O)C1 ZINC001049498839 802024777 /nfs/dbraw/zinc/02/47/77/802024777.db2.gz OGNONMPRELZYQK-OLZOCXBDSA-N 1 2 296.392 -0.271 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@H]1CNC(=O)c1cn(C)nn1 ZINC001050895427 802092683 /nfs/dbraw/zinc/09/26/83/802092683.db2.gz GHJQSFIDOHDREH-LLVKDONJSA-N 1 2 279.344 -0.178 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@H]1CNC(=O)c1cn(C)nn1 ZINC001050895427 802092689 /nfs/dbraw/zinc/09/26/89/802092689.db2.gz GHJQSFIDOHDREH-LLVKDONJSA-N 1 2 279.344 -0.178 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@@H]1CNC(=O)[C@H]1CCC(=O)NC1 ZINC001051000068 802105847 /nfs/dbraw/zinc/10/58/47/802105847.db2.gz QVHSCXCNVZHSNK-STQMWFEESA-N 1 2 295.383 -0.094 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@@H]1CNC(=O)[C@H]1CCC(=O)NC1 ZINC001051000068 802105853 /nfs/dbraw/zinc/10/58/53/802105853.db2.gz QVHSCXCNVZHSNK-STQMWFEESA-N 1 2 295.383 -0.094 20 30 CBEDLO C=CCC[N@@H+]1CCOC[C@@H]1CNC(=O)[C@H]1CCNC1=O ZINC001051066790 802110800 /nfs/dbraw/zinc/11/08/00/802110800.db2.gz PCCZXTGFQMIDES-RYUDHWBXSA-N 1 2 281.356 -0.484 20 30 CBEDLO C=CCC[N@H+]1CCOC[C@@H]1CNC(=O)[C@H]1CCNC1=O ZINC001051066790 802110802 /nfs/dbraw/zinc/11/08/02/802110802.db2.gz PCCZXTGFQMIDES-RYUDHWBXSA-N 1 2 281.356 -0.484 20 30 CBEDLO C#CC[NH+]1CCN([C@H]2CCN(C(=O)COC)C2)CC1 ZINC001051956934 802173797 /nfs/dbraw/zinc/17/37/97/802173797.db2.gz XPHNNHGJQBMYLY-ZDUSSCGKSA-N 1 2 265.357 -0.516 20 30 CBEDLO N#CCN1CC[NH+]([C@H]2CCN(C(=O)[C@@H]3CCCO3)C2)CC1 ZINC001051977824 802176798 /nfs/dbraw/zinc/17/67/98/802176798.db2.gz HHPWKMQFBNUVTC-KBPBESRZSA-N 1 2 292.383 -0.093 20 30 CBEDLO C#CC[NH+]1CCN([C@H]2CCN(C(=O)[C@@H](C)OC)C2)CC1 ZINC001051994463 802176967 /nfs/dbraw/zinc/17/69/67/802176967.db2.gz XYIIMUJTEZQZPQ-KGLIPLIRSA-N 1 2 279.384 -0.127 20 30 CBEDLO C#CC[NH+]1CCN([C@@H]2CCN(C(=O)[C@H](C)OC)C2)CC1 ZINC001051994464 802177823 /nfs/dbraw/zinc/17/78/23/802177823.db2.gz XYIIMUJTEZQZPQ-UONOGXRCSA-N 1 2 279.384 -0.127 20 30 CBEDLO C#CC[NH+]1CCN([C@@H]2CCN(C(=O)[C@H](O)C(C)C)C2)CC1 ZINC001052025119 802179690 /nfs/dbraw/zinc/17/96/90/802179690.db2.gz XUHKMPWZNWKDKV-HUUCEWRRSA-N 1 2 293.411 -0.145 20 30 CBEDLO C[C@@H](C#N)C(=O)N1CC[C@@H]([NH+]2CCN(CC#N)CC2)C1 ZINC001051998259 802179852 /nfs/dbraw/zinc/17/98/52/802179852.db2.gz QDEQITQIVAUHTM-QWHCGFSZSA-N 1 2 275.356 -0.112 20 30 CBEDLO C#CCN1CC[NH+]([C@H]2CCN(C(=O)c3cncnc3)C2)CC1 ZINC001052017723 802179907 /nfs/dbraw/zinc/17/99/07/802179907.db2.gz SOJYUIPUBWOJNB-HNNXBMFYSA-N 1 2 299.378 -0.058 20 30 CBEDLO C#CC[NH+]1CCN([C@H]2CCN(C(=O)c3cncnc3)C2)CC1 ZINC001052017723 802179909 /nfs/dbraw/zinc/17/99/09/802179909.db2.gz SOJYUIPUBWOJNB-HNNXBMFYSA-N 1 2 299.378 -0.058 20 30 CBEDLO C#CCN1CC[NH+]([C@H]2CCN(C(=O)c3ccnnc3)C2)CC1 ZINC001052086719 802183224 /nfs/dbraw/zinc/18/32/24/802183224.db2.gz GQEJBMDJUUPQFO-HNNXBMFYSA-N 1 2 299.378 -0.058 20 30 CBEDLO C#CC[NH+]1CCN([C@H]2CCN(C(=O)c3ccnnc3)C2)CC1 ZINC001052086719 802183227 /nfs/dbraw/zinc/18/32/27/802183227.db2.gz GQEJBMDJUUPQFO-HNNXBMFYSA-N 1 2 299.378 -0.058 20 30 CBEDLO C=CCC[NH+]1CC2(C1)CN(C(=O)[C@@H]1COCCO1)CCO2 ZINC001053166085 802233546 /nfs/dbraw/zinc/23/35/46/802233546.db2.gz GKFTVRHOGYHKSR-ZDUSSCGKSA-N 1 2 296.367 -0.109 20 30 CBEDLO C=CCC[NH+]1CC2(C1)CN(C(=O)[C@H]1COCCO1)CCO2 ZINC001053166084 802234090 /nfs/dbraw/zinc/23/40/90/802234090.db2.gz GKFTVRHOGYHKSR-CYBMUJFWSA-N 1 2 296.367 -0.109 20 30 CBEDLO C=CCC[NH+]1CC2(C1)CN(C(=O)c1cn[nH]n1)CCO2 ZINC001053325806 802252440 /nfs/dbraw/zinc/25/24/40/802252440.db2.gz CGGYQCGKXRDUMU-UHFFFAOYSA-N 1 2 277.328 -0.092 20 30 CBEDLO C=CCC[NH+]1CC2(C1)CN(C(=O)[C@H]1CCNC1=O)CCO2 ZINC001053374712 802254870 /nfs/dbraw/zinc/25/48/70/802254870.db2.gz LHYYQMOGGRYMOV-LBPRGKRZSA-N 1 2 293.367 -0.388 20 30 CBEDLO CC#CCN1CC2(C1)CN(C(=O)Cn1cc[nH+]c1)CCO2 ZINC001053550697 802266372 /nfs/dbraw/zinc/26/63/72/802266372.db2.gz XPSWKUCYAWOLKQ-UHFFFAOYSA-N 1 2 288.351 -0.180 20 30 CBEDLO C=CC[NH+]1CC2(C1)CC[C@@H](CNC(=O)[C@H]1CCNC1=O)O2 ZINC001053642007 802270755 /nfs/dbraw/zinc/27/07/55/802270755.db2.gz VABDICDGYHJGIA-RYUDHWBXSA-N 1 2 293.367 -0.342 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)[C@@H]1COCCO1)CO2 ZINC001053745808 802282803 /nfs/dbraw/zinc/28/28/03/802282803.db2.gz RIIJADAQTQLVJQ-STQMWFEESA-N 1 2 294.351 -0.615 20 30 CBEDLO N#Cc1c[nH]c(C(=O)N[C@H]2COC3(C[NH+](CCO)C3)C2)c1 ZINC001053766207 802289899 /nfs/dbraw/zinc/28/98/99/802289899.db2.gz IONNMPIJXZMVJS-LLVKDONJSA-N 1 2 290.323 -0.548 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)[C@@H]1COC(=O)N1)CO2 ZINC001053792401 802296377 /nfs/dbraw/zinc/29/63/77/802296377.db2.gz SWGSHJFMQJRVOV-QWRGUYRKSA-N 1 2 293.323 -0.922 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@@H](NC(=O)c1ncn(C)n1)CO2 ZINC001053793940 802296499 /nfs/dbraw/zinc/29/64/99/802296499.db2.gz ANUQRRUZKOMVLU-LLVKDONJSA-N 1 2 289.339 -0.589 20 30 CBEDLO C=C(C)C[NH+]1CC2(C1)C[C@@H](NC(=O)[C@H]1COC(=O)N1)CO2 ZINC001053791981 802296722 /nfs/dbraw/zinc/29/67/22/802296722.db2.gz OHRAUUYEFUIIBE-GHMZBOCLSA-N 1 2 295.339 -0.370 20 30 CBEDLO C=C(C)C[NH+]1CC2(C1)C[C@@H](NC(=O)Cn1ncnn1)CO2 ZINC001053803114 802298192 /nfs/dbraw/zinc/29/81/92/802298192.db2.gz KRYOJXIJABSHQC-LLVKDONJSA-N 1 2 292.343 -0.791 20 30 CBEDLO C=C(C)C[NH+]1CC2(C1)C[C@H](NC(=O)Cn1ncnn1)CO2 ZINC001053803115 802298479 /nfs/dbraw/zinc/29/84/79/802298479.db2.gz KRYOJXIJABSHQC-NSHDSACASA-N 1 2 292.343 -0.791 20 30 CBEDLO C=C(C)C[NH+]1CC2(C1)C[C@H](NC(=O)Cn1nccn1)CO2 ZINC001053815234 802299150 /nfs/dbraw/zinc/29/91/50/802299150.db2.gz IXERICAXCCDUOM-LBPRGKRZSA-N 1 2 291.355 -0.186 20 30 CBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(=O)[C@H]1[C@@H]3COC[C@@H]31)CO2 ZINC001053899759 802309414 /nfs/dbraw/zinc/30/94/14/802309414.db2.gz VZMJROFEQVPQGO-IGQOVBAYSA-N 1 2 290.363 -0.138 20 30 CBEDLO C#CCN1CC2(C1)C[C@@H](NC(=O)Cc1[nH]c[nH+]c1C)CO2 ZINC001053992961 802321249 /nfs/dbraw/zinc/32/12/49/802321249.db2.gz CZLOEOIYAYVOMJ-GFCCVEGCSA-N 1 2 288.351 -0.147 20 30 CBEDLO N#Cc1nccnc1N1CCN(C(=O)Cn2cc[nH+]c2)CC1 ZINC001055842213 802417270 /nfs/dbraw/zinc/41/72/70/802417270.db2.gz JXZUUVUCDGXQDF-UHFFFAOYSA-N 1 2 297.322 -0.106 20 30 CBEDLO N#Cc1nccnc1N1CCN(C(=O)Cc2c[nH+]c[nH]2)CC1 ZINC001056035341 802423961 /nfs/dbraw/zinc/42/39/61/802423961.db2.gz KWAWSRJKSFUWQN-UHFFFAOYSA-N 1 2 297.322 -0.037 20 30 CBEDLO N#Cc1nccc(N[C@H]2CCN(C(=O)Cn3cc[nH+]c3)C2)n1 ZINC001058919504 802570948 /nfs/dbraw/zinc/57/09/48/802570948.db2.gz SLGMETHDXARJQW-NSHDSACASA-N 1 2 297.322 -0.320 20 30 CBEDLO C#CCC1(C(=O)NCC[NH2+]Cc2nc(=O)n(C)[nH]2)CCC1 ZINC001129121285 813819775 /nfs/dbraw/zinc/81/97/75/813819775.db2.gz RDGGHUTZLRUQJY-UHFFFAOYSA-N 1 2 291.355 -0.492 20 30 CBEDLO CCC(=O)NC[C@H]1C[N@H+](CC(=O)NCC#N)CCCO1 ZINC001148951572 814961588 /nfs/dbraw/zinc/96/15/88/814961588.db2.gz RZCGOUYFWXVZLG-NSHDSACASA-N 1 2 282.344 -0.757 20 30 CBEDLO CCC(=O)NC[C@H]1C[N@@H+](CC(=O)NCC#N)CCCO1 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275.349 -0.234 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)COC(C)(C)C)C1 ZINC001325201055 804259358 /nfs/dbraw/zinc/25/93/58/804259358.db2.gz LVJRGZUKGAGNJH-UHFFFAOYSA-N 1 2 268.357 -0.012 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)c2cnn3ncccc23)C1 ZINC001325224142 804261981 /nfs/dbraw/zinc/26/19/81/804261981.db2.gz CXZYJGZUWUMMFQ-UHFFFAOYSA-N 1 2 299.334 -0.471 20 30 CBEDLO C#CCNC(=O)C1CC[NH+](Cc2nncn2C)CC1 ZINC001325263792 804267804 /nfs/dbraw/zinc/26/78/04/804267804.db2.gz GIJWZTMMANYPAB-UHFFFAOYSA-N 1 2 261.329 -0.224 20 30 CBEDLO C=C1CC(C)(C(=O)NCC2(O)C[NH+](CCCO)C2)C1 ZINC001325275119 804269560 /nfs/dbraw/zinc/26/95/60/804269560.db2.gz WCIFVUPQNFWHHB-UHFFFAOYSA-N 1 2 268.357 -0.112 20 30 CBEDLO C#CCC[NH+]1CC(O)(CNC(=O)[C@H]2CCO[C@@H]2C)C1 ZINC001325294491 804273191 /nfs/dbraw/zinc/27/31/91/804273191.db2.gz UFGSHJYYHUJDJI-NEPJUHHUSA-N 1 2 266.341 -0.402 20 30 CBEDLO CC(C)C#CC(=O)NC[C@@H]1C[N@@H+]([C@H](C)C(N)=O)CCCO1 ZINC001149681702 815006608 /nfs/dbraw/zinc/00/66/08/815006608.db2.gz 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355426408 /nfs/dbraw/zinc/42/64/08/355426408.db2.gz FURFJJOUCOMJIQ-MNOVXSKESA-N 1 2 292.343 -0.625 20 30 CBEDLO C[C@@H]1CO[C@@H](C)C[N@H+]1CCNC(=O)Cn1cnc(C#N)n1 ZINC000597995397 355426411 /nfs/dbraw/zinc/42/64/11/355426411.db2.gz FURFJJOUCOMJIQ-MNOVXSKESA-N 1 2 292.343 -0.625 20 30 CBEDLO COC(=O)C[C@H]1C(=O)NCC[N@H+]1C[C@@H](O)CC(C)(C)C#N ZINC000598584671 355445326 /nfs/dbraw/zinc/44/53/26/355445326.db2.gz RHHKONULHAXDKD-QWRGUYRKSA-N 1 2 297.355 -0.349 20 30 CBEDLO COC(=O)C[C@H]1C(=O)NCC[N@@H+]1C[C@@H](O)CC(C)(C)C#N ZINC000598584671 355445328 /nfs/dbraw/zinc/44/53/28/355445328.db2.gz RHHKONULHAXDKD-QWRGUYRKSA-N 1 2 297.355 -0.349 20 30 CBEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)Cc1nnn(C(C)(C)C)n1 ZINC000598836236 355455247 /nfs/dbraw/zinc/45/52/47/355455247.db2.gz CYRIANOLIAGYDF-ZDUSSCGKSA-N 1 2 293.375 -0.069 20 30 CBEDLO C[C@@H]1C(=O)NCC[N@H+]1C[C@@H](O)CC1(C#N)CCOCC1 ZINC000599282432 355475630 /nfs/dbraw/zinc/47/56/30/355475630.db2.gz QPKKBCLKVQJRJR-NEPJUHHUSA-N 1 2 281.356 -0.122 20 30 CBEDLO C[C@@H]1C(=O)NCC[N@@H+]1C[C@@H](O)CC1(C#N)CCOCC1 ZINC000599282432 355475633 /nfs/dbraw/zinc/47/56/33/355475633.db2.gz QPKKBCLKVQJRJR-NEPJUHHUSA-N 1 2 281.356 -0.122 20 30 CBEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H]2CC[C@@H](C1)[S@]2=O ZINC000599632872 355505337 /nfs/dbraw/zinc/50/53/37/355505337.db2.gz NIJLKCORDQJGMM-NLQQUQSOSA-N 1 2 299.396 -0.016 20 30 CBEDLO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H]2CC[C@@H](C1)[S@]2=O ZINC000599632872 355505341 /nfs/dbraw/zinc/50/53/41/355505341.db2.gz NIJLKCORDQJGMM-NLQQUQSOSA-N 1 2 299.396 -0.016 20 30 CBEDLO C[C@H](C#N)CNS(=O)(=O)C[C@H]1C[N@H+](C)CCO1 ZINC000601359160 355591078 /nfs/dbraw/zinc/59/10/78/355591078.db2.gz FMMGWVMLTOHXER-NXEZZACHSA-N 1 2 261.347 -0.604 20 30 CBEDLO C[C@H](C#N)CNS(=O)(=O)C[C@H]1C[N@@H+](C)CCO1 ZINC000601359160 355591080 /nfs/dbraw/zinc/59/10/80/355591080.db2.gz FMMGWVMLTOHXER-NXEZZACHSA-N 1 2 261.347 -0.604 20 30 CBEDLO C[N@@H+]1CCO[C@@H](CS(=O)(=O)N[C@@H]2CC[C@H](C#N)C2)C1 ZINC000601447238 355599005 /nfs/dbraw/zinc/59/90/05/355599005.db2.gz KNOYDHKIMIDSMO-QJPTWQEYSA-N 1 2 287.385 -0.071 20 30 CBEDLO C[N@H+]1CCO[C@@H](CS(=O)(=O)N[C@@H]2CC[C@H](C#N)C2)C1 ZINC000601447238 355599007 /nfs/dbraw/zinc/59/90/07/355599007.db2.gz KNOYDHKIMIDSMO-QJPTWQEYSA-N 1 2 287.385 -0.071 20 30 CBEDLO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@H+](C)C[C@@H]1CO ZINC000601469586 355599996 /nfs/dbraw/zinc/59/99/96/355599996.db2.gz RROKBODRJRZWHC-GHMZBOCLSA-N 1 2 290.389 -0.927 20 30 CBEDLO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@@H+](C)C[C@@H]1CO ZINC000601469586 355599998 /nfs/dbraw/zinc/59/99/98/355599998.db2.gz RROKBODRJRZWHC-GHMZBOCLSA-N 1 2 290.389 -0.927 20 30 CBEDLO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@H+](C)C[C@H]1CO ZINC000601469587 355600012 /nfs/dbraw/zinc/60/00/12/355600012.db2.gz RROKBODRJRZWHC-MNOVXSKESA-N 1 2 290.389 -0.927 20 30 CBEDLO C[C@H](CC#N)N(C)S(=O)(=O)N1CC[N@@H+](C)C[C@H]1CO ZINC000601469587 355600017 /nfs/dbraw/zinc/60/00/17/355600017.db2.gz RROKBODRJRZWHC-MNOVXSKESA-N 1 2 290.389 -0.927 20 30 CBEDLO CC[N@@H+]1CCOC[C@H]1C(=O)N1CCN(CCC#N)CC1 ZINC000602204076 355640661 /nfs/dbraw/zinc/64/06/61/355640661.db2.gz HIRXDTUTVIBDRN-ZDUSSCGKSA-N 1 2 280.372 -0.235 20 30 CBEDLO CC[N@H+]1CCOC[C@H]1C(=O)N1CCN(CCC#N)CC1 ZINC000602204076 355640663 /nfs/dbraw/zinc/64/06/63/355640663.db2.gz HIRXDTUTVIBDRN-ZDUSSCGKSA-N 1 2 280.372 -0.235 20 30 CBEDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)NCC1(C#N)CC1 ZINC000602307007 355643779 /nfs/dbraw/zinc/64/37/79/355643779.db2.gz QVRKFLFKOCUNAL-JTQLQIEISA-N 1 2 252.318 -0.080 20 30 CBEDLO C[N@H+]1CCOC[C@@H]1CNC(=O)NCC1(C#N)CC1 ZINC000602307007 355643780 /nfs/dbraw/zinc/64/37/80/355643780.db2.gz QVRKFLFKOCUNAL-JTQLQIEISA-N 1 2 252.318 -0.080 20 30 CBEDLO C=CCNC(=O)C[NH+]1CCN(CCN(C#N)CC)CC1 ZINC000602760665 355670466 /nfs/dbraw/zinc/67/04/66/355670466.db2.gz ZHTODCGVOVCAHK-UHFFFAOYSA-N 1 2 279.388 -0.291 20 30 CBEDLO N#Cc1cccc(CN2CC[NH+](CC(N)=O)CC2)n1 ZINC000602430755 355649009 /nfs/dbraw/zinc/64/90/09/355649009.db2.gz PWTBNYPRRXBWEG-UHFFFAOYSA-N 1 2 259.313 -0.444 20 30 CBEDLO N#Cc1cccc(NC(=O)CN2CC[NH2+]CC2=O)c1 ZINC000602602186 355664724 /nfs/dbraw/zinc/66/47/24/355664724.db2.gz BEDRGSOTZVFFPL-UHFFFAOYSA-N 1 2 258.281 -0.071 20 30 CBEDLO CO[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1cccc(C#N)n1 ZINC000602709819 355667387 /nfs/dbraw/zinc/66/73/87/355667387.db2.gz SQAJSDSCQBIIFT-NWDGAFQWSA-N 1 2 281.337 -0.145 20 30 CBEDLO C=C[C@H]([NH2+]CCCN1CCCS1(=O)=O)C(=O)OC ZINC000601928762 355621076 /nfs/dbraw/zinc/62/10/76/355621076.db2.gz ILABEWJUENVAAA-JTQLQIEISA-N 1 2 276.358 -0.271 20 30 CBEDLO CC(C)(C#N)C[C@H](O)C[NH+]1CC(NS(C)(=O)=O)C1 ZINC000601961824 355622059 /nfs/dbraw/zinc/62/20/59/355622059.db2.gz AINAXOFWTHKACO-JTQLQIEISA-N 1 2 275.374 -0.479 20 30 CBEDLO N#CCCN1CCN(C(=O)C2([NH+]3CCOCC3)CC2)CC1 ZINC000602199455 355639485 /nfs/dbraw/zinc/63/94/85/355639485.db2.gz XIARATAEZWMXIR-UHFFFAOYSA-N 1 2 292.383 -0.091 20 30 CBEDLO COC(=O)CNC(=O)C[N@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000602975550 355690463 /nfs/dbraw/zinc/69/04/63/355690463.db2.gz CSXMRMWAJDDZKB-ZJUUUORDSA-N 1 2 253.302 -0.100 20 30 CBEDLO COC(=O)CNC(=O)C[N@@H+](C)[C@H]1CCC[C@@H]1C#N ZINC000602975550 355690464 /nfs/dbraw/zinc/69/04/64/355690464.db2.gz CSXMRMWAJDDZKB-ZJUUUORDSA-N 1 2 253.302 -0.100 20 30 CBEDLO CC#CC[NH2+]Cc1cn(CC(=O)NCCC(=O)OC)nn1 ZINC000603181662 355698711 /nfs/dbraw/zinc/69/87/11/355698711.db2.gz HZOXFJCGOZXMFG-UHFFFAOYSA-N 1 2 293.327 -0.930 20 30 CBEDLO C=C[C@H](C(=O)OC)n1cc([C@H]2COCC[NH2+]2)nn1 ZINC000603234467 355700235 /nfs/dbraw/zinc/70/02/35/355700235.db2.gz LRPYGSJPVVGXNR-NXEZZACHSA-N 1 2 252.274 -0.161 20 30 CBEDLO C=C[C@@H](C(=O)OC)n1cc(C[N@H+](C)CCO)nn1 ZINC000603238855 355700348 /nfs/dbraw/zinc/70/03/48/355700348.db2.gz ZZWMRDXQOFGGKV-JTQLQIEISA-N 1 2 254.290 -0.398 20 30 CBEDLO C=C[C@@H](C(=O)OC)n1cc(C[N@@H+](C)CCO)nn1 ZINC000603238855 355700354 /nfs/dbraw/zinc/70/03/54/355700354.db2.gz ZZWMRDXQOFGGKV-JTQLQIEISA-N 1 2 254.290 -0.398 20 30 CBEDLO N#Cc1cccc(N2CC3(C2)CC(=O)NCC[NH2+]3)n1 ZINC000603415477 355713600 /nfs/dbraw/zinc/71/36/00/355713600.db2.gz 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ZINC000602854823 355676859 /nfs/dbraw/zinc/67/68/59/355676859.db2.gz DVUWHXKECLPLGO-TXEJJXNPSA-N 1 2 288.417 -0.156 20 30 CBEDLO C[C@H]1C[NH+](CCNS(C)(=O)=O)C[C@H](C)N1CC#N ZINC000602858372 355677078 /nfs/dbraw/zinc/67/70/78/355677078.db2.gz RODUGLSIMZCKCN-QWRGUYRKSA-N 1 2 274.390 -0.546 20 30 CBEDLO C[C@H](CC#N)[NH2+]CC(=O)NCC(=O)N1CCCC1 ZINC000602864690 355678318 /nfs/dbraw/zinc/67/83/18/355678318.db2.gz UNCPDRIULORSIK-SNVBAGLBSA-N 1 2 252.318 -0.383 20 30 CBEDLO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000610570961 355782684 /nfs/dbraw/zinc/78/26/84/355782684.db2.gz XIEKPZYJECHESO-KQXIARHKSA-N 1 2 269.345 -0.533 20 30 CBEDLO CC(C)[C@](C)(C#N)NC(=O)[C@H](C)[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000610570961 355782687 /nfs/dbraw/zinc/78/26/87/355782687.db2.gz XIEKPZYJECHESO-KQXIARHKSA-N 1 2 269.345 -0.533 20 30 CBEDLO CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(CCC#N)CC1 ZINC000611176031 355795678 /nfs/dbraw/zinc/79/56/78/355795678.db2.gz RJZLPGHQJWWJOV-LLVKDONJSA-N 1 2 281.360 -0.248 20 30 CBEDLO C=CCNC(=O)CNC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000613292538 355878805 /nfs/dbraw/zinc/87/88/05/355878805.db2.gz FLYAZNJRSGBDQK-VIFPVBQESA-N 1 2 262.313 -0.067 20 30 CBEDLO C=CCNC(=O)CNC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000613292538 355878808 /nfs/dbraw/zinc/87/88/08/355878808.db2.gz FLYAZNJRSGBDQK-VIFPVBQESA-N 1 2 262.313 -0.067 20 30 CBEDLO C=C[C@](C)(O)CC(=O)NC[C@@H]1CN2CC[N@@H+]1CCC2 ZINC000614505699 355965875 /nfs/dbraw/zinc/96/58/75/355965875.db2.gz RROKPRBREROZJK-OCCSQVGLSA-N 1 2 267.373 -0.180 20 30 CBEDLO C=C[C@](C)(O)CC(=O)NC[C@@H]1CN2CC[N@H+]1CCC2 ZINC000614505699 355965876 /nfs/dbraw/zinc/96/58/76/355965876.db2.gz RROKPRBREROZJK-OCCSQVGLSA-N 1 2 267.373 -0.180 20 30 CBEDLO CN1CC[N@H+](C)[C@@H](CNC(=O)NCC2(C#N)CC2)C1 ZINC000619528982 356218297 /nfs/dbraw/zinc/21/82/97/356218297.db2.gz HGRQTUWJZUQAOD-NSHDSACASA-N 1 2 265.361 -0.165 20 30 CBEDLO CN1CC[N@@H+](C)[C@@H](CNC(=O)NCC2(C#N)CC2)C1 ZINC000619528982 356218299 /nfs/dbraw/zinc/21/82/99/356218299.db2.gz HGRQTUWJZUQAOD-NSHDSACASA-N 1 2 265.361 -0.165 20 30 CBEDLO C=C[C@H]([NH2+]C[C@H]1CCN(S(C)(=O)=O)C1)C(=O)OC ZINC000619703130 356223667 /nfs/dbraw/zinc/22/36/67/356223667.db2.gz FKIVTJXTZXFGBI-ZJUUUORDSA-N 1 2 276.358 -0.415 20 30 CBEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(NC(=O)COC)CC1 ZINC000619716474 356225079 /nfs/dbraw/zinc/22/50/79/356225079.db2.gz PGOGVOMPRZNSII-NSHDSACASA-N 1 2 270.329 -0.059 20 30 CBEDLO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@@H](CS(N)(=O)=O)C1 ZINC000619718520 356225158 /nfs/dbraw/zinc/22/51/58/356225158.db2.gz NUUYDILVHRMQKG-NXEZZACHSA-N 1 2 276.358 -0.286 20 30 CBEDLO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H](CS(N)(=O)=O)C1 ZINC000619718520 356225162 /nfs/dbraw/zinc/22/51/62/356225162.db2.gz NUUYDILVHRMQKG-NXEZZACHSA-N 1 2 276.358 -0.286 20 30 CBEDLO C=C[C@H](C(=O)OC)N1CC[NH+](CC(=O)NCC)CC1 ZINC000619715883 356225415 /nfs/dbraw/zinc/22/54/15/356225415.db2.gz YGPNOBJLLCDPQC-LLVKDONJSA-N 1 2 269.345 -0.532 20 30 CBEDLO C=CCN1CC[C@@H]([NH+]2CCN(c3nccnn3)CC2)C1=O ZINC000625642946 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ZINC000328893072 220330542 /nfs/dbraw/zinc/33/05/42/220330542.db2.gz UFYNXDBRXDGNNM-FRRDWIJNSA-N 1 2 299.371 -0.279 20 30 CBEDLO CN(C([O-])=[NH+][C@H]1CCc2[nH]c[nH+]c2C1)[C@@H]1COC[C@H]1O ZINC000329699207 220342348 /nfs/dbraw/zinc/34/23/48/220342348.db2.gz CZSILSAPELBWSM-XXILOJSOSA-N 1 2 280.328 -0.128 20 30 CBEDLO CN(C([O-])=[NH+][C@H]1CCc2[nH+]c[nH]c2C1)[C@@H]1COC[C@H]1O ZINC000329699207 220342352 /nfs/dbraw/zinc/34/23/52/220342352.db2.gz CZSILSAPELBWSM-XXILOJSOSA-N 1 2 280.328 -0.128 20 30 CBEDLO Cn1[nH]cnc1=NC(=O)N[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000329728036 220342384 /nfs/dbraw/zinc/34/23/84/220342384.db2.gz COTMEHYPAWUNEE-ZETCQYMHSA-N 1 2 261.289 -0.157 20 30 CBEDLO Cn1[nH]cnc1=NC(=O)N[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000329728036 220342387 /nfs/dbraw/zinc/34/23/87/220342387.db2.gz COTMEHYPAWUNEE-ZETCQYMHSA-N 1 2 261.289 -0.157 20 30 CBEDLO C[C@H](C[NH+]1CCOCC1)NC(=O)CN1CCOCC1=O ZINC000329885966 220344401 /nfs/dbraw/zinc/34/44/01/220344401.db2.gz VKJAXUXYLXHXCJ-LLVKDONJSA-N 1 2 285.344 -0.478 20 30 CBEDLO CO[C@H]1C[C@H](C(=O)NC[C@H]2C[N@H+](C)CCO2)N(C(C)=O)C1 ZINC000329879924 220344471 /nfs/dbraw/zinc/34/44/71/220344471.db2.gz MWUHXOPFXFXSIW-RWMBFGLXSA-N 1 2 299.371 -0.091 20 30 CBEDLO CO[C@H]1C[C@H](C(=O)NC[C@H]2C[N@@H+](C)CCO2)N(C(C)=O)C1 ZINC000329879924 220344475 /nfs/dbraw/zinc/34/44/75/220344475.db2.gz MWUHXOPFXFXSIW-RWMBFGLXSA-N 1 2 299.371 -0.091 20 30 CBEDLO C[C@H](CNC(=O)CN1CCOCC1=O)[NH+]1CCOCC1 ZINC000329865052 220344607 /nfs/dbraw/zinc/34/46/07/220344607.db2.gz TXHIPOCJHHZEDR-LLVKDONJSA-N 1 2 285.344 -0.478 20 30 CBEDLO Cn1cc(NC(=O)N2C[C@H]3OCC[N@H+](C)[C@@H]3C2)ccc1=O ZINC000329972063 220347550 /nfs/dbraw/zinc/34/75/50/220347550.db2.gz YVOIUELKWOSHOX-VXGBXAGGSA-N 1 2 292.339 -0.054 20 30 CBEDLO Cn1cc(NC(=O)N2C[C@H]3OCC[N@@H+](C)[C@@H]3C2)ccc1=O ZINC000329972063 220347554 /nfs/dbraw/zinc/34/75/54/220347554.db2.gz YVOIUELKWOSHOX-VXGBXAGGSA-N 1 2 292.339 -0.054 20 30 CBEDLO CO[C@@]1(C(=O)NCC[NH+]2CCN(C(C)=O)CC2)CCOC1 ZINC000329965576 220347564 /nfs/dbraw/zinc/34/75/64/220347564.db2.gz RHHZOISVHWDINS-AWEZNQCLSA-N 1 2 299.371 -0.088 20 30 CBEDLO Cc1nc(CNC(=O)N2C[C@@H]3OCC[N@@H+](C)[C@H]3C2)no1 ZINC000329922081 220345905 /nfs/dbraw/zinc/34/59/05/220345905.db2.gz GDIZEVHAKPADIG-UWVGGRQHSA-N 1 2 281.316 -0.193 20 30 CBEDLO Cc1nc(CNC(=O)N2C[C@@H]3OCC[N@H+](C)[C@H]3C2)no1 ZINC000329922081 220345911 /nfs/dbraw/zinc/34/59/11/220345911.db2.gz GDIZEVHAKPADIG-UWVGGRQHSA-N 1 2 281.316 -0.193 20 30 CBEDLO COCC[NH+]1CCN(C(=O)N[C@@H]2CC[S@@](=O)C2)CC1 ZINC000330024772 220346884 /nfs/dbraw/zinc/34/68/84/220346884.db2.gz KAKKQASIJGOHCE-NSPYISDASA-N 1 2 289.401 -0.315 20 30 CBEDLO COCC[NH+]1CCN(C(=O)N[C@@H]2CC[S@](=O)C2)CC1 ZINC000330024773 220347116 /nfs/dbraw/zinc/34/71/16/220347116.db2.gz KAKKQASIJGOHCE-WYRIXSBYSA-N 1 2 289.401 -0.315 20 30 CBEDLO C=CCN1CC[C@@H]([N@@H+]2CCC[C@H](S(N)(=O)=O)C2)C1=O ZINC000330379141 220351833 /nfs/dbraw/zinc/35/18/33/220351833.db2.gz GOIVCUIFHZNWJA-WDEREUQCSA-N 1 2 287.385 -0.474 20 30 CBEDLO C=CCN1CC[C@@H]([N@H+]2CCC[C@H](S(N)(=O)=O)C2)C1=O ZINC000330379141 220351835 /nfs/dbraw/zinc/35/18/35/220351835.db2.gz GOIVCUIFHZNWJA-WDEREUQCSA-N 1 2 287.385 -0.474 20 30 CBEDLO C=CCN1CC[C@H]([N@@H+]2C[C@@H](C)O[C@@H](CO)C2)C1=O ZINC000330387918 220352256 /nfs/dbraw/zinc/35/22/56/220352256.db2.gz MYGVDINXCJTLBI-UTUOFQBUSA-N 1 2 254.330 -0.145 20 30 CBEDLO C=CCN1CC[C@H]([N@H+]2C[C@@H](C)O[C@@H](CO)C2)C1=O ZINC000330387918 220352258 /nfs/dbraw/zinc/35/22/58/220352258.db2.gz MYGVDINXCJTLBI-UTUOFQBUSA-N 1 2 254.330 -0.145 20 30 CBEDLO CC[NH+]1CCN(C(=O)NCCn2cncn2)CC1 ZINC000330442007 220352748 /nfs/dbraw/zinc/35/27/48/220352748.db2.gz VKTCIWGLXDHVCA-UHFFFAOYSA-N 1 2 252.322 -0.170 20 30 CBEDLO O=C(NCCn1cc[nH+]c1)N[C@@H]1CCCNC1=O ZINC000330432919 220353772 /nfs/dbraw/zinc/35/37/72/220353772.db2.gz NGMYMXRQTBGCQM-SECBINFHSA-N 1 2 251.290 -0.335 20 30 CBEDLO C[N@H+](CC(=O)OC(C)(C)C)[C@@H]1CN(CC#N)C[C@H]1O ZINC000330497634 220354516 /nfs/dbraw/zinc/35/45/16/220354516.db2.gz 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ZINC000330283718 220350134 /nfs/dbraw/zinc/35/01/34/220350134.db2.gz WLSRKMFSKAQUES-MXWKQRLJSA-N 1 2 271.361 -0.020 20 30 CBEDLO CN1C[C@H]([NH+]=C([O-])N[C@@H]2CCn3cc[nH+]c3C2)CC1=O ZINC000330199282 220350176 /nfs/dbraw/zinc/35/01/76/220350176.db2.gz VERLHYOZIBUQGE-NXEZZACHSA-N 1 2 277.328 -0.068 20 30 CBEDLO CN1C[C@H](NC([O-])=[NH+][C@@H]2CCn3cc[nH+]c3C2)CC1=O ZINC000330199282 220350177 /nfs/dbraw/zinc/35/01/77/220350177.db2.gz VERLHYOZIBUQGE-NXEZZACHSA-N 1 2 277.328 -0.068 20 30 CBEDLO Cn1nnc(C[NH+]=C([O-])N2CCC[C@H]2Cn2cc[nH+]c2)n1 ZINC000330236436 220350935 /nfs/dbraw/zinc/35/09/35/220350935.db2.gz UKNGGRSCHHEEHH-JTQLQIEISA-N 1 2 290.331 -0.015 20 30 CBEDLO C[N@@H+]1CCO[C@H](CNC(=O)NC[C@@H](O)C(F)(F)F)C1 ZINC000330629122 220358633 /nfs/dbraw/zinc/35/86/33/220358633.db2.gz AHODKDJTYSSOLN-HTQZYQBOSA-N 1 2 285.266 -0.256 20 30 CBEDLO C[N@H+]1CCO[C@H](CNC(=O)NC[C@@H](O)C(F)(F)F)C1 ZINC000330629122 220358635 /nfs/dbraw/zinc/35/86/35/220358635.db2.gz AHODKDJTYSSOLN-HTQZYQBOSA-N 1 2 285.266 -0.256 20 30 CBEDLO C=CC[N@@H+](CCC(=O)NC(N)=O)[C@H]1CCS(=O)(=O)C1 ZINC000330665370 220358801 /nfs/dbraw/zinc/35/88/01/220358801.db2.gz HDNZQQCIXZWRCI-VIFPVBQESA-N 1 2 289.357 -0.339 20 30 CBEDLO C=CC[N@H+](CCC(=O)NC(N)=O)[C@H]1CCS(=O)(=O)C1 ZINC000330665370 220358802 /nfs/dbraw/zinc/35/88/02/220358802.db2.gz HDNZQQCIXZWRCI-VIFPVBQESA-N 1 2 289.357 -0.339 20 30 CBEDLO C=CC[N@@H+](CCC(=O)NC(N)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000330665369 220358828 /nfs/dbraw/zinc/35/88/28/220358828.db2.gz HDNZQQCIXZWRCI-SECBINFHSA-N 1 2 289.357 -0.339 20 30 CBEDLO C=CC[N@H+](CCC(=O)NC(N)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000330665369 220358831 /nfs/dbraw/zinc/35/88/31/220358831.db2.gz HDNZQQCIXZWRCI-SECBINFHSA-N 1 2 289.357 -0.339 20 30 CBEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000330665525 220358982 /nfs/dbraw/zinc/35/89/82/220358982.db2.gz ZTZGLJPLWCARBX-UWVGGRQHSA-N 1 2 275.374 -0.570 20 30 CBEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000330665525 220358986 /nfs/dbraw/zinc/35/89/86/220358986.db2.gz ZTZGLJPLWCARBX-UWVGGRQHSA-N 1 2 275.374 -0.570 20 30 CBEDLO CC(C)NC(=O)C[N@H+](C)CC(=O)N1CCO[C@@H](C#N)C1 ZINC000330653781 220359163 /nfs/dbraw/zinc/35/91/63/220359163.db2.gz MHUBYZGJBHFAKI-NSHDSACASA-N 1 2 282.344 -0.806 20 30 CBEDLO CC(C)NC(=O)C[N@@H+](C)CC(=O)N1CCO[C@@H](C#N)C1 ZINC000330653781 220359167 /nfs/dbraw/zinc/35/91/67/220359167.db2.gz MHUBYZGJBHFAKI-NSHDSACASA-N 1 2 282.344 -0.806 20 30 CBEDLO CC[C@](C)(O)CNC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000330716963 220361379 /nfs/dbraw/zinc/36/13/79/220361379.db2.gz DCCWDBGAGOJFEE-YPMHNXCESA-N 1 2 272.393 -0.103 20 30 CBEDLO CC[C@](C)(O)CNC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000330716963 220361382 /nfs/dbraw/zinc/36/13/82/220361382.db2.gz DCCWDBGAGOJFEE-YPMHNXCESA-N 1 2 272.393 -0.103 20 30 CBEDLO C=CCNC(=O)CNC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000330711179 220361534 /nfs/dbraw/zinc/36/15/34/220361534.db2.gz PSILQPGVNGMWDJ-NSHDSACASA-N 1 2 283.376 -0.962 20 30 CBEDLO C=CCNC(=O)CNC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000330711179 220361535 /nfs/dbraw/zinc/36/15/35/220361535.db2.gz PSILQPGVNGMWDJ-NSHDSACASA-N 1 2 283.376 -0.962 20 30 CBEDLO CCNC(=O)N1CC[NH+](C[C@](C)(O)C(=O)OC)CC1 ZINC000330735997 220361717 /nfs/dbraw/zinc/36/17/17/220361717.db2.gz MROVCDRWVSMHSN-LBPRGKRZSA-N 1 2 273.333 -0.538 20 30 CBEDLO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1cnccn1 ZINC000330767351 220362654 /nfs/dbraw/zinc/36/26/54/220362654.db2.gz RSHOUQAWVVHOJQ-JTQLQIEISA-N 1 2 266.301 -0.526 20 30 CBEDLO CCCNC(=O)NC(=O)C[N@@H+]1CCSC[C@H]1CO ZINC000330826815 220363206 /nfs/dbraw/zinc/36/32/06/220363206.db2.gz HPYZTBZULWODTR-SECBINFHSA-N 1 2 275.374 -0.164 20 30 CBEDLO CCCNC(=O)NC(=O)C[N@H+]1CCSC[C@H]1CO ZINC000330826815 220363208 /nfs/dbraw/zinc/36/32/08/220363208.db2.gz HPYZTBZULWODTR-SECBINFHSA-N 1 2 275.374 -0.164 20 30 CBEDLO CNC(=O)NC(=O)CC[N@@H+]1C[C@H](OC)C[C@H]1C(=O)OC ZINC000330814700 220364122 /nfs/dbraw/zinc/36/41/22/220364122.db2.gz OERVQLFUDXXVPC-BDAKNGLRSA-N 1 2 287.316 -0.701 20 30 CBEDLO CNC(=O)NC(=O)CC[N@H+]1C[C@H](OC)C[C@H]1C(=O)OC ZINC000330814700 220364124 /nfs/dbraw/zinc/36/41/24/220364124.db2.gz OERVQLFUDXXVPC-BDAKNGLRSA-N 1 2 287.316 -0.701 20 30 CBEDLO C=C[C@@](C)(O)CC(=O)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000330866489 220365086 /nfs/dbraw/zinc/36/50/86/220365086.db2.gz OGARUYHAATYLBE-DGCLKSJQSA-N 1 2 255.362 -0.325 20 30 CBEDLO C=C[C@@](C)(O)CC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000330866489 220365089 /nfs/dbraw/zinc/36/50/89/220365089.db2.gz OGARUYHAATYLBE-DGCLKSJQSA-N 1 2 255.362 -0.325 20 30 CBEDLO C=C[C@@](C)(O)CC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000330856618 220365437 /nfs/dbraw/zinc/36/54/37/220365437.db2.gz IJBGHOKNDXGKCA-CQSZACIVSA-N 1 2 293.371 -0.251 20 30 CBEDLO C=C[C@@](C)(O)CC(=O)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000330866490 220365533 /nfs/dbraw/zinc/36/55/33/220365533.db2.gz OGARUYHAATYLBE-WCQYABFASA-N 1 2 255.362 -0.325 20 30 CBEDLO C=C[C@@](C)(O)CC(=O)NC[C@H]1CN(C)CC[N@H+]1C ZINC000330866490 220365537 /nfs/dbraw/zinc/36/55/37/220365537.db2.gz 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CCCCNC(=O)NC(=O)C[N@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000331158693 220372444 /nfs/dbraw/zinc/37/24/44/220372444.db2.gz FIJPGHNLFKYCIL-RYUDHWBXSA-N 1 2 298.387 -0.169 20 30 CBEDLO CCCCNC(=O)NC(=O)CN1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000331158693 220372447 /nfs/dbraw/zinc/37/24/47/220372447.db2.gz FIJPGHNLFKYCIL-RYUDHWBXSA-N 1 2 298.387 -0.169 20 30 CBEDLO CCCCNC(=O)NC(=O)CN1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000331158693 220372451 /nfs/dbraw/zinc/37/24/51/220372451.db2.gz FIJPGHNLFKYCIL-RYUDHWBXSA-N 1 2 298.387 -0.169 20 30 CBEDLO CCCCNC(=O)NC(=O)C[N@H+]1C[C@@H]2[C@H](C1)OCCN2C ZINC000331158692 220373082 /nfs/dbraw/zinc/37/30/82/220373082.db2.gz FIJPGHNLFKYCIL-NEPJUHHUSA-N 1 2 298.387 -0.169 20 30 CBEDLO CCCCNC(=O)NC(=O)C[N@@H+]1C[C@@H]2[C@H](C1)OCCN2C ZINC000331158692 220373085 /nfs/dbraw/zinc/37/30/85/220373085.db2.gz FIJPGHNLFKYCIL-NEPJUHHUSA-N 1 2 298.387 -0.169 20 30 CBEDLO CCCCNC(=O)NC(=O)CN1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000331158692 220373088 /nfs/dbraw/zinc/37/30/88/220373088.db2.gz FIJPGHNLFKYCIL-NEPJUHHUSA-N 1 2 298.387 -0.169 20 30 CBEDLO CCCCNC(=O)NC(=O)CN1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000331158692 220373091 /nfs/dbraw/zinc/37/30/91/220373091.db2.gz FIJPGHNLFKYCIL-NEPJUHHUSA-N 1 2 298.387 -0.169 20 30 CBEDLO CCN(CCC#N)C(=O)C[N@@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000331202931 220373135 /nfs/dbraw/zinc/37/31/35/220373135.db2.gz XSCBNTLEQYXEIA-STQMWFEESA-N 1 2 280.372 -0.237 20 30 CBEDLO CCN(CCC#N)C(=O)C[N@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000331202931 220373138 /nfs/dbraw/zinc/37/31/38/220373138.db2.gz XSCBNTLEQYXEIA-STQMWFEESA-N 1 2 280.372 -0.237 20 30 CBEDLO C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000331193088 220373542 /nfs/dbraw/zinc/37/35/42/220373542.db2.gz RRPYALKFLBQEML-SRVKXCTJSA-N 1 2 296.371 -0.394 20 30 CBEDLO C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000331193088 220373547 /nfs/dbraw/zinc/37/35/47/220373547.db2.gz RRPYALKFLBQEML-SRVKXCTJSA-N 1 2 296.371 -0.394 20 30 CBEDLO CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000331288575 220376798 /nfs/dbraw/zinc/37/67/98/220376798.db2.gz INICLSHKMUPBSQ-GARJFASQSA-N 1 2 255.318 -0.968 20 30 CBEDLO CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000331288575 220376801 /nfs/dbraw/zinc/37/68/01/220376801.db2.gz INICLSHKMUPBSQ-GARJFASQSA-N 1 2 255.318 -0.968 20 30 CBEDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)CC#N)CC1 ZINC000331876990 220377715 /nfs/dbraw/zinc/37/77/15/220377715.db2.gz NDKVHFWVOQFZRY-UHFFFAOYSA-N 1 2 252.318 -0.430 20 30 CBEDLO CCNC(=O)C[N@H+]1CCCN(C(=O)CC#N)CC1 ZINC000331876990 220377717 /nfs/dbraw/zinc/37/77/17/220377717.db2.gz NDKVHFWVOQFZRY-UHFFFAOYSA-N 1 2 252.318 -0.430 20 30 CBEDLO C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCCN(C(N)=O)CC1 ZINC000331992366 220379520 /nfs/dbraw/zinc/37/95/20/220379520.db2.gz NSGDUGFHAWUGHZ-SNVBAGLBSA-N 1 2 297.359 -0.527 20 30 CBEDLO C=CCNC(=O)NC(=O)[C@@H](C)[N@H+]1CCCN(C(N)=O)CC1 ZINC000331992366 220379524 /nfs/dbraw/zinc/37/95/24/220379524.db2.gz 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ZINC000337043824 220391055 /nfs/dbraw/zinc/39/10/55/220391055.db2.gz DFYXFEUHVZORQC-LLVKDONJSA-N 1 2 271.361 -0.504 20 30 CBEDLO C=CCN1CC[C@H]([N@H+](C)CC(=O)NC(=O)NC2CC2)C1=O ZINC000337226706 220395602 /nfs/dbraw/zinc/39/56/02/220395602.db2.gz PNMXVRREZUQAIC-NSHDSACASA-N 1 2 294.355 -0.307 20 30 CBEDLO C=CCN1CC[C@H]([N@@H+](C)CC(=O)NC(=O)NC2CC2)C1=O ZINC000337226706 220395606 /nfs/dbraw/zinc/39/56/06/220395606.db2.gz PNMXVRREZUQAIC-NSHDSACASA-N 1 2 294.355 -0.307 20 30 CBEDLO COCCCNC(=O)C[N@H+](C)[C@@H](C)C(=O)N(C)CCC#N ZINC000337368166 292356944 /nfs/dbraw/zinc/35/69/44/292356944.db2.gz MXVQVYURTNRWSC-LBPRGKRZSA-N 1 2 298.387 -0.169 20 30 CBEDLO COCCCNC(=O)C[N@@H+](C)[C@@H](C)C(=O)N(C)CCC#N ZINC000337368166 292356949 /nfs/dbraw/zinc/35/69/49/292356949.db2.gz MXVQVYURTNRWSC-LBPRGKRZSA-N 1 2 298.387 -0.169 20 30 CBEDLO C=CCNC(=O)CNC(=O)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000660998043 419463315 /nfs/dbraw/zinc/46/33/15/419463315.db2.gz XHYKKSRBIUASJU-GFCCVEGCSA-N 1 2 296.371 -0.595 20 30 CBEDLO C=C[C@H](CO)[NH2+]Cc1nnnn1CC(F)(F)F ZINC000662168531 419555410 /nfs/dbraw/zinc/55/54/10/419555410.db2.gz KGSPUPPUWCRFPQ-ZCFIWIBFSA-N 1 2 251.212 -0.128 20 30 CBEDLO C=C(C)[C@@H](CO)[NH+]1CCN(S(=O)(=O)N(C)C)CC1 ZINC000661579098 419504232 /nfs/dbraw/zinc/50/42/32/419504232.db2.gz DMYRQTKYVLCYOE-LLVKDONJSA-N 1 2 277.390 -0.653 20 30 CBEDLO C#CC[NH+]1CCN(CN2C[C@@H](C(=O)OC)CC2=O)CC1 ZINC000181342183 419509384 /nfs/dbraw/zinc/50/93/84/419509384.db2.gz UDKBIFBSWHIUEI-LBPRGKRZSA-N 1 2 279.340 -0.784 20 30 CBEDLO N#CCNC(=O)C[N@H+]1CCC[C@@H](c2ccnc(N)n2)C1 ZINC000330427035 419643248 /nfs/dbraw/zinc/64/32/48/419643248.db2.gz FSBXTGMGVRAUNV-SNVBAGLBSA-N 1 2 274.328 -0.122 20 30 CBEDLO N#CCNC(=O)C[N@@H+]1CCC[C@@H](c2ccnc(N)n2)C1 ZINC000330427035 419643254 /nfs/dbraw/zinc/64/32/54/419643254.db2.gz FSBXTGMGVRAUNV-SNVBAGLBSA-N 1 2 274.328 -0.122 20 30 CBEDLO C[C@H](C[NH+]1CCN(C)CC1)NC(=O)Nc1nncs1 ZINC000330665617 419646893 /nfs/dbraw/zinc/64/68/93/419646893.db2.gz ZZDLNSOKTJGVIP-SECBINFHSA-N 1 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NGIOUVQTCKCBKK-SECBINFHSA-N 1 2 263.301 -0.648 20 30 CBEDLO Cn1ncc(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)c1C#N ZINC000355413607 419871079 /nfs/dbraw/zinc/87/10/79/419871079.db2.gz NGIOUVQTCKCBKK-SECBINFHSA-N 1 2 263.301 -0.648 20 30 CBEDLO C=CCNC(=O)CNC(=O)Nc1cc[nH+]cc1N(C)C ZINC000670081694 544775779 /nfs/dbraw/zinc/77/57/79/544775779.db2.gz NPCJFCLZYCRORO-UHFFFAOYSA-N 1 2 277.328 -0.007 20 30 CBEDLO CCNC(=O)CN(C)CC#CC[N@H+](C)CC(=O)NCC ZINC000671240188 544806546 /nfs/dbraw/zinc/80/65/46/544806546.db2.gz QIWOCKMEJUSHHC-UHFFFAOYSA-N 1 2 282.388 -0.874 20 30 CBEDLO CCNC(=O)CN(C)CC#CC[N@@H+](C)CC(=O)NCC ZINC000671240188 544806550 /nfs/dbraw/zinc/80/65/50/544806550.db2.gz QIWOCKMEJUSHHC-UHFFFAOYSA-N 1 2 282.388 -0.874 20 30 CBEDLO C=CCCS(=O)(=O)N1CC([N@@H+]2CC[C@@H](O)C2)C1 ZINC000651882631 420041583 /nfs/dbraw/zinc/04/15/83/420041583.db2.gz WRSZLSPMDIZZNH-LLVKDONJSA-N 1 2 260.359 -0.357 20 30 CBEDLO C=CCCS(=O)(=O)N1CC([N@H+]2CC[C@@H](O)C2)C1 ZINC000651882631 420041585 /nfs/dbraw/zinc/04/15/85/420041585.db2.gz WRSZLSPMDIZZNH-LLVKDONJSA-N 1 2 260.359 -0.357 20 30 CBEDLO C=CC[C@H](CO)CNc1nc2c(cnn2C)c(N)[nH+]1 ZINC000436407731 420281870 /nfs/dbraw/zinc/28/18/70/420281870.db2.gz IKBLWYOEBKDXBL-QMMMGPOBSA-N 1 2 262.317 0.542 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)Cn2cnc(C)c(C)c2=O)CC1 ZINC000491450408 420313445 /nfs/dbraw/zinc/31/34/45/420313445.db2.gz ABBGGGQSSMZYDI-UHFFFAOYSA-N 1 2 288.351 -0.362 20 30 CBEDLO C=CCCn1cc(C[NH2+]CCNS(=O)(=O)CC)nn1 ZINC000657332049 420352815 /nfs/dbraw/zinc/35/28/15/420352815.db2.gz DUUAGOWHFMNQKH-UHFFFAOYSA-N 1 2 287.389 -0.117 20 30 CBEDLO C=CCCn1cc(C[NH2+]CCS(=O)(=O)NC)nn1 ZINC000657442632 420355102 /nfs/dbraw/zinc/35/51/02/420355102.db2.gz TUHRSDFWZSSSPP-UHFFFAOYSA-N 1 2 273.362 -0.507 20 30 CBEDLO N#Cc1cc(NCCC[N@@H+]2CCNC(=O)C2)ncn1 ZINC000517273379 420374262 /nfs/dbraw/zinc/37/42/62/420374262.db2.gz MNAYMOIMKGVZRX-UHFFFAOYSA-N 1 2 260.301 -0.418 20 30 CBEDLO N#Cc1cc(NCCC[N@H+]2CCNC(=O)C2)ncn1 ZINC000517273379 420374267 /nfs/dbraw/zinc/37/42/67/420374267.db2.gz MNAYMOIMKGVZRX-UHFFFAOYSA-N 1 2 260.301 -0.418 20 30 CBEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CCN2CCOC[C@H]2C1 ZINC000526057684 420397780 /nfs/dbraw/zinc/39/77/80/420397780.db2.gz AOOYGIZEISEKBK-QWHCGFSZSA-N 1 2 292.383 -0.046 20 30 CBEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@H+]1CCN2CCOC[C@H]2C1 ZINC000526057684 420397782 /nfs/dbraw/zinc/39/77/82/420397782.db2.gz AOOYGIZEISEKBK-QWHCGFSZSA-N 1 2 292.383 -0.046 20 30 CBEDLO C=CCCOCC(=O)N(C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000674367837 544903565 /nfs/dbraw/zinc/90/35/65/544903565.db2.gz APPYMFCLHODDJB-CYBMUJFWSA-N 1 2 286.372 -0.269 20 30 CBEDLO C=CCNC(=O)[C@H](C)[N@H+](C)CCN1CCCS1(=O)=O ZINC000674495960 544908744 /nfs/dbraw/zinc/90/87/44/544908744.db2.gz MFXVIFMZHRNXKS-NSHDSACASA-N 1 2 289.401 -0.356 20 30 CBEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)CCN1CCCS1(=O)=O ZINC000674495960 544908749 /nfs/dbraw/zinc/90/87/49/544908749.db2.gz MFXVIFMZHRNXKS-NSHDSACASA-N 1 2 289.401 -0.356 20 30 CBEDLO C=CCC[C@@H](O)C[NH+]1CCN(S(=O)(=O)N(C)C)CC1 ZINC000675488384 544932542 /nfs/dbraw/zinc/93/25/42/544932542.db2.gz OMIMMQFXGGGPPD-GFCCVEGCSA-N 1 2 291.417 -0.263 20 30 CBEDLO COCC#CCN1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000677132864 544967717 /nfs/dbraw/zinc/96/77/17/544967717.db2.gz VYDMQEDBGMGAGS-UHFFFAOYSA-N 1 2 295.383 -0.887 20 30 CBEDLO COCC#CC[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000677132864 544967721 /nfs/dbraw/zinc/96/77/21/544967721.db2.gz VYDMQEDBGMGAGS-UHFFFAOYSA-N 1 2 295.383 -0.887 20 30 CBEDLO COCC#CC[NH+]1CCN(CC(=O)NCCOC)CC1 ZINC000677132762 544968022 /nfs/dbraw/zinc/96/80/22/544968022.db2.gz QEWNICOCVLFFDT-UHFFFAOYSA-N 1 2 283.372 -0.984 20 30 CBEDLO COCC#CCN1CC[NH+](CC(=O)NCCOC)CC1 ZINC000677132762 544968024 /nfs/dbraw/zinc/96/80/24/544968024.db2.gz QEWNICOCVLFFDT-UHFFFAOYSA-N 1 2 283.372 -0.984 20 30 CBEDLO C=CCOCCNC(=O)N1CC[NH+](C(C)(C)C(N)=O)CC1 ZINC000679630142 545030927 /nfs/dbraw/zinc/03/09/27/545030927.db2.gz NRBGOEDRZPMYDA-UHFFFAOYSA-N 1 2 298.387 -0.220 20 30 CBEDLO CC(=O)N1CC[NH+](CCNc2ccc(C#N)c(N)n2)CC1 ZINC000569020314 420451279 /nfs/dbraw/zinc/45/12/79/420451279.db2.gz YVRIEKIXPDIMKN-UHFFFAOYSA-N 1 2 288.355 0.111 20 30 CBEDLO CCNC(=O)C[NH+]1CCN(c2cc(C#N)ncn2)CC1 ZINC000516841241 260163242 /nfs/dbraw/zinc/16/32/42/260163242.db2.gz SNOVMAFXJVUWIF-UHFFFAOYSA-N 1 2 274.328 -0.394 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)COc2ccc(C)[n+]([O-])c2)CC1 ZINC000490713538 261191027 /nfs/dbraw/zinc/19/10/27/261191027.db2.gz KRYSTHUHYPFNBC-UHFFFAOYSA-N 1 2 289.335 -0.215 20 30 CBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCN2C(=O)OCC[C@H]2C1 ZINC000490893062 261240219 /nfs/dbraw/zinc/24/02/19/261240219.db2.gz RFJFCYPRRQIZMX-QWRGUYRKSA-N 1 2 265.313 -0.349 20 30 CBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCN2C(=O)OCC[C@H]2C1 ZINC000490893062 261240221 /nfs/dbraw/zinc/24/02/21/261240221.db2.gz RFJFCYPRRQIZMX-QWRGUYRKSA-N 1 2 265.313 -0.349 20 30 CBEDLO C#CCNC(=O)CC[N@H+](C)Cc1nnc2n1CCC2 ZINC000491067922 261314832 /nfs/dbraw/zinc/31/48/32/261314832.db2.gz LJVVJSQZDNYJLC-UHFFFAOYSA-N 1 2 261.329 -0.204 20 30 CBEDLO C#CCNC(=O)CC[N@@H+](C)Cc1nnc2n1CCC2 ZINC000491067922 261314830 /nfs/dbraw/zinc/31/48/30/261314830.db2.gz LJVVJSQZDNYJLC-UHFFFAOYSA-N 1 2 261.329 -0.204 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)Cn2cc(C#N)c(C)n2)CC1 ZINC000491658164 264243426 /nfs/dbraw/zinc/24/34/26/264243426.db2.gz HAXAXBLHATXLDY-UHFFFAOYSA-N 1 2 271.324 -0.159 20 30 CBEDLO C=CCn1cc(CNC[C@H](O)C[NH+]2CCOCC2)nn1 ZINC000514598165 266011541 /nfs/dbraw/zinc/01/15/41/266011541.db2.gz GPBYXXZVSLCTOU-ZDUSSCGKSA-N 1 2 281.360 -0.753 20 30 CBEDLO Cc1cc(NCCNS(C)(=O)=O)c(C#N)c[nH+]1 ZINC000399597334 267299370 /nfs/dbraw/zinc/29/93/70/267299370.db2.gz RTFLXYXNMINWQX-UHFFFAOYSA-N 1 2 254.315 -0.355 20 30 CBEDLO N#Cc1cc(N2CC[NH+](CC(=O)NC3CC3)CC2)ncn1 ZINC000526138426 269613757 /nfs/dbraw/zinc/61/37/57/269613757.db2.gz NPJOLQLDNKIZKU-UHFFFAOYSA-N 1 2 286.339 -0.251 20 30 CBEDLO C=C[C@@](C)(O)CC(=O)N1CC[NH+](CC(=O)N(C)C)CC1 ZINC000685569359 545081902 /nfs/dbraw/zinc/08/19/02/545081902.db2.gz FLSQWPPDMARLOL-CQSZACIVSA-N 1 2 283.372 -0.454 20 30 CBEDLO CN1C[C@H](NC(=O)N2C[C@@H]3[C@H](C2)OCC[N@@H+]3C)CC1=O ZINC000329896978 290296926 /nfs/dbraw/zinc/29/69/26/290296926.db2.gz CTRJGWPOEUZPTC-MXWKQRLJSA-N 1 2 282.344 -0.854 20 30 CBEDLO CN1C[C@H](NC(=O)N2C[C@@H]3[C@H](C2)OCC[N@H+]3C)CC1=O ZINC000329896978 290296929 /nfs/dbraw/zinc/29/69/29/290296929.db2.gz CTRJGWPOEUZPTC-MXWKQRLJSA-N 1 2 282.344 -0.854 20 30 CBEDLO N#CCCN(CCC#N)C[C@@H](O)C[NH+]1CCOCC1 ZINC000120401406 303153141 /nfs/dbraw/zinc/15/31/41/303153141.db2.gz XUMIPEQQKMYMSL-CYBMUJFWSA-N 1 2 266.345 -0.191 20 30 CBEDLO CC(=O)NCCC[NH+]1CCN(C(=O)CC#N)CC1 ZINC000566017993 327117666 /nfs/dbraw/zinc/11/76/66/327117666.db2.gz RCZUEDHKVXWWSH-UHFFFAOYSA-N 1 2 252.318 -0.430 20 30 CBEDLO C[C@H]1CN(S(=O)(=O)CCC#N)CC[N@@H+]1CCO ZINC000569591806 327201832 /nfs/dbraw/zinc/20/18/32/327201832.db2.gz OHYHWCFVPFZXSJ-JTQLQIEISA-N 1 2 261.347 -0.772 20 30 CBEDLO C[C@H]1CN(S(=O)(=O)CCC#N)CC[N@H+]1CCO ZINC000569591806 327201833 /nfs/dbraw/zinc/20/18/33/327201833.db2.gz OHYHWCFVPFZXSJ-JTQLQIEISA-N 1 2 261.347 -0.772 20 30 CBEDLO C#CC[N@@H+](CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 ZINC000108865852 330358099 /nfs/dbraw/zinc/35/80/99/330358099.db2.gz KHRCLQJMEASFTI-SNVBAGLBSA-N 1 2 258.343 -0.755 20 30 CBEDLO C#CC[N@H+](CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 ZINC000108865852 330358100 /nfs/dbraw/zinc/35/81/00/330358100.db2.gz KHRCLQJMEASFTI-SNVBAGLBSA-N 1 2 258.343 -0.755 20 30 CBEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)CC(=O)NCCCOC ZINC000119797601 330380022 /nfs/dbraw/zinc/38/00/22/330380022.db2.gz YLPWIXZHPQWVSK-NSHDSACASA-N 1 2 269.345 -0.791 20 30 CBEDLO C#CCNC(=O)[C@H](C)[N@H+](C)CC(=O)NCCCOC ZINC000119797601 330380023 /nfs/dbraw/zinc/38/00/23/330380023.db2.gz YLPWIXZHPQWVSK-NSHDSACASA-N 1 2 269.345 -0.791 20 30 CBEDLO C#CCNC(=O)[C@@H](C)[NH+]1CCN(Cc2cnn(C)c2)CC1 ZINC000490616818 332095848 /nfs/dbraw/zinc/09/58/48/332095848.db2.gz LWGFWEIRJQDNCY-CYBMUJFWSA-N 1 2 289.383 -0.324 20 30 CBEDLO C#CCN(CC#CC)C[C@H](O)C[NH+]1CCOCC1 ZINC000490675356 332102407 /nfs/dbraw/zinc/10/24/07/332102407.db2.gz DZHKMONLZWGDCM-AWEZNQCLSA-N 1 2 250.342 -0.362 20 30 CBEDLO C#CCN(C)S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000490742490 332112419 /nfs/dbraw/zinc/11/24/19/332112419.db2.gz YGJBRKDPQLEGOF-UHFFFAOYSA-N 1 2 260.359 -0.397 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)Cn2ccsc2=O)CC1 ZINC000490763337 332114266 /nfs/dbraw/zinc/11/42/66/332114266.db2.gz PPCVFAZGRVBYET-UHFFFAOYSA-N 1 2 265.338 -0.313 20 30 CBEDLO C#CC[N@H+](CC#CC)CCNS(=O)(=O)CCCOC ZINC000490779481 332114938 /nfs/dbraw/zinc/11/49/38/332114938.db2.gz XBVDPKSRCVIVOS-UHFFFAOYSA-N 1 2 286.397 -0.099 20 30 CBEDLO C#CC[N@@H+](CC#CC)CCNS(=O)(=O)CCCOC ZINC000490779481 332114940 /nfs/dbraw/zinc/11/49/40/332114940.db2.gz XBVDPKSRCVIVOS-UHFFFAOYSA-N 1 2 286.397 -0.099 20 30 CBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H]1CS(=O)(=O)NC ZINC000490865527 332121556 /nfs/dbraw/zinc/12/15/56/332121556.db2.gz DCDWEUCEYSGWPJ-GHMZBOCLSA-N 1 2 287.385 -0.862 20 30 CBEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1CS(=O)(=O)NC ZINC000490865527 332121557 /nfs/dbraw/zinc/12/15/57/332121557.db2.gz DCDWEUCEYSGWPJ-GHMZBOCLSA-N 1 2 287.385 -0.862 20 30 CBEDLO C#CC[NH+]1CCC(C(=O)N2CCS(=O)(=O)[C@H](C)C2)CC1 ZINC000490976608 332135411 /nfs/dbraw/zinc/13/54/11/332135411.db2.gz ZELNVWXSLZDUPN-GFCCVEGCSA-N 1 2 298.408 -0.023 20 30 CBEDLO C#CCNC(=O)[C@H](C)[NH+]1CCN(C(C)(C)C(=O)OC)CC1 ZINC000491046280 332142869 /nfs/dbraw/zinc/14/28/69/332142869.db2.gz PNZSBQOYYYMLIJ-LBPRGKRZSA-N 1 2 295.383 -0.307 20 30 CBEDLO C#CCNC(=O)CN1CCN(Cc2[nH+]ccn2C)CC1 ZINC000491209249 332165912 /nfs/dbraw/zinc/16/59/12/332165912.db2.gz DNGBXWHKHHQBEY-UHFFFAOYSA-N 1 2 275.356 -0.713 20 30 CBEDLO C#CCNC(=O)CN1CC[NH+]([C@@H](C)c2cnccn2)CC1 ZINC000491315063 332188330 /nfs/dbraw/zinc/18/83/30/332188330.db2.gz KQHFNPKMJSWWSE-ZDUSSCGKSA-N 1 2 287.367 -0.095 20 30 CBEDLO C#CCNC(=O)C[NH+]1CCN([C@@H](C)c2cnccn2)CC1 ZINC000491315063 332188332 /nfs/dbraw/zinc/18/83/32/332188332.db2.gz KQHFNPKMJSWWSE-ZDUSSCGKSA-N 1 2 287.367 -0.095 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)CN2CCCCS2(=O)=O)CC1 ZINC000491340744 332193920 /nfs/dbraw/zinc/19/39/20/332193920.db2.gz ZUGKXFNHOJHRAD-UHFFFAOYSA-N 1 2 299.396 -0.811 20 30 CBEDLO C#C[C@@H](NC(=O)N(C)C[C@@H](O)C[NH+]1CCOCC1)C(C)C ZINC000491628649 332251424 /nfs/dbraw/zinc/25/14/24/332251424.db2.gz KQBHBPCZLLCVNC-ZIAGYGMSSA-N 1 2 297.399 -0.021 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)CN(CC#N)CCOC)CC1 ZINC000491633910 332255432 /nfs/dbraw/zinc/25/54/32/332255432.db2.gz QLEYGMFYMGISMX-UHFFFAOYSA-N 1 2 278.356 -0.764 20 30 CBEDLO C#CCNC(=O)C[NH+]1CCN(C/C=C(\C)C(=O)OC)CC1 ZINC000491638551 332259193 /nfs/dbraw/zinc/25/91/93/332259193.db2.gz XLCQDXJVERCLPW-WLRTZDKTSA-N 1 2 293.367 -0.527 20 30 CBEDLO C#CCN1C(=O)C[C@H]([N@@H+]2CC[C@@H](OC(=O)N(C)C)C2)C1=O ZINC000491646764 332263740 /nfs/dbraw/zinc/26/37/40/332263740.db2.gz UOHASOWBNAVPAK-MNOVXSKESA-N 1 2 293.323 -0.480 20 30 CBEDLO C#CCN1C(=O)C[C@H]([N@H+]2CC[C@@H](OC(=O)N(C)C)C2)C1=O ZINC000491646764 332263741 /nfs/dbraw/zinc/26/37/41/332263741.db2.gz UOHASOWBNAVPAK-MNOVXSKESA-N 1 2 293.323 -0.480 20 30 CBEDLO C#CCN1CCN(C(=O)C[N@H+]2CCCC[C@@H]2C(N)=O)CC1 ZINC000491654650 332267004 /nfs/dbraw/zinc/26/70/04/332267004.db2.gz PZDDBMHBVLVGRC-CYBMUJFWSA-N 1 2 292.383 -0.896 20 30 CBEDLO C#CCN1CCN(C(=O)C[N@@H+]2CCCC[C@@H]2C(N)=O)CC1 ZINC000491654650 332267006 /nfs/dbraw/zinc/26/70/06/332267006.db2.gz PZDDBMHBVLVGRC-CYBMUJFWSA-N 1 2 292.383 -0.896 20 30 CBEDLO C#CCN1C(=O)C[C@H]([N@@H+]2CCN3C(=O)OCC[C@H]3C2)C1=O ZINC000491657586 332268912 /nfs/dbraw/zinc/26/89/12/332268912.db2.gz UWYARNPQVPFZJC-QWRGUYRKSA-N 1 2 291.307 -0.726 20 30 CBEDLO C#CCN1C(=O)C[C@H]([N@H+]2CCN3C(=O)OCC[C@H]3C2)C1=O ZINC000491657586 332268913 /nfs/dbraw/zinc/26/89/13/332268913.db2.gz UWYARNPQVPFZJC-QWRGUYRKSA-N 1 2 291.307 -0.726 20 30 CBEDLO C#CC[NH+]1CCN(C(=O)CN(CCO)CC(F)F)CC1 ZINC000491670606 332277747 /nfs/dbraw/zinc/27/77/47/332277747.db2.gz DNXOEPNSXWPNSW-UHFFFAOYSA-N 1 2 289.326 -0.677 20 30 CBEDLO C#CCNC(=O)CN1CC[NH+](Cc2cccnc2N)CC1 ZINC000491735325 332315881 /nfs/dbraw/zinc/31/58/81/332315881.db2.gz PQWSTSTVZMYWRS-UHFFFAOYSA-N 1 2 287.367 -0.469 20 30 CBEDLO C#C[C@@H](C)[N@@H+](C)CN1C(=O)N[C@](C)(COC)C1=O ZINC000491771409 332338022 /nfs/dbraw/zinc/33/80/22/332338022.db2.gz OIYOFJFYHQLTAF-BXKDBHETSA-N 1 2 253.302 -0.146 20 30 CBEDLO C#C[C@@H](C)[N@H+](C)CN1C(=O)N[C@](C)(COC)C1=O ZINC000491771409 332338023 /nfs/dbraw/zinc/33/80/23/332338023.db2.gz OIYOFJFYHQLTAF-BXKDBHETSA-N 1 2 253.302 -0.146 20 30 CBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(=O)/C=C\OCC)CC1 ZINC000491786682 332349456 /nfs/dbraw/zinc/34/94/56/332349456.db2.gz UJYFLSJTBVINCP-SDQBBNPISA-N 1 2 293.367 -0.180 20 30 CBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)/C=C\OCC)CC1 ZINC000491786682 332349457 /nfs/dbraw/zinc/34/94/57/332349457.db2.gz UJYFLSJTBVINCP-SDQBBNPISA-N 1 2 293.367 -0.180 20 30 CBEDLO C[C@H](O)C[NH+]1CCN(S(=O)(=O)N(C)CCC#N)CC1 ZINC000492311790 332391930 /nfs/dbraw/zinc/39/19/30/332391930.db2.gz JTPIFIJVWNIPRZ-NSHDSACASA-N 1 2 290.389 -0.925 20 30 CBEDLO C=CCNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)c1nncn1C ZINC000494784204 332485584 /nfs/dbraw/zinc/48/55/84/332485584.db2.gz VMRMYGMFTFGHCJ-BDAKNGLRSA-N 1 2 280.332 -0.134 20 30 CBEDLO CN1C[C@H](C[NH+]2CCN(C(=O)CC#N)CC2)OC1=O ZINC000496174021 332541269 /nfs/dbraw/zinc/54/12/69/332541269.db2.gz WDNYAJYMXWQSJZ-SNVBAGLBSA-N 1 2 266.301 -0.505 20 30 CBEDLO CN(C)C(=O)OC1CC[NH+](CC(=O)NCC#N)CC1 ZINC000496791736 332560264 /nfs/dbraw/zinc/56/02/64/332560264.db2.gz GMBPOZHJAWTOGC-UHFFFAOYSA-N 1 2 268.317 -0.211 20 30 CBEDLO C[C@@H]1C[N@H+](CCO)CCN1S(=O)(=O)CCCC#N ZINC000516784898 333082532 /nfs/dbraw/zinc/08/25/32/333082532.db2.gz CWCRTVQCGNEFDH-LLVKDONJSA-N 1 2 275.374 -0.382 20 30 CBEDLO C[C@@H]1C[N@@H+](CCO)CCN1S(=O)(=O)CCCC#N ZINC000516784898 333082533 /nfs/dbraw/zinc/08/25/33/333082533.db2.gz CWCRTVQCGNEFDH-LLVKDONJSA-N 1 2 275.374 -0.382 20 30 CBEDLO C[C@H]([NH2+]CC(=O)NCC#N)c1nnnn1-c1ccccc1 ZINC000184812409 333132512 /nfs/dbraw/zinc/13/25/12/333132512.db2.gz 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/nfs/dbraw/zinc/20/11/39/584201139.db2.gz OMCUFRLSGCFARQ-NXEZZACHSA-N 1 2 276.358 -0.143 20 30 CBEDLO C#C[C@@H]([NH2+]Cc1nnc2c(=O)[nH]ccn12)[C@@H]1CCCO1 ZINC000878453907 584203625 /nfs/dbraw/zinc/20/36/25/584203625.db2.gz PANMHJMJXUPDSD-ZJUUUORDSA-N 1 2 273.296 -0.312 20 30 CBEDLO C#CCNC(=O)C[N@@H+]1[C@H](C)C(=O)N(C)[C@H](C)[C@@H]1C ZINC000878750507 584216046 /nfs/dbraw/zinc/21/60/46/584216046.db2.gz GYJRNEIJJCTNFD-OUAUKWLOSA-N 1 2 251.330 -0.325 20 30 CBEDLO C#CCNC(=O)C[N@H+]1[C@H](C)C(=O)N(C)[C@H](C)[C@@H]1C ZINC000878750507 584216048 /nfs/dbraw/zinc/21/60/48/584216048.db2.gz GYJRNEIJJCTNFD-OUAUKWLOSA-N 1 2 251.330 -0.325 20 30 CBEDLO CON(C)C(=O)C[NH+]1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000878772234 584216995 /nfs/dbraw/zinc/21/69/95/584216995.db2.gz IKTUQMFNVAVGKG-GHMZBOCLSA-N 1 2 254.334 -0.076 20 30 CBEDLO C#CC[N@@H+](CC1(O)CCS(=O)(=O)CC1)C1CSC1 ZINC000878912683 584220544 /nfs/dbraw/zinc/22/05/44/584220544.db2.gz LHIOCAGVVGLSLK-UHFFFAOYSA-N 1 2 289.422 -0.023 20 30 CBEDLO C#CC[N@H+](CC1(O)CCS(=O)(=O)CC1)C1CSC1 ZINC000878912683 584220545 /nfs/dbraw/zinc/22/05/45/584220545.db2.gz LHIOCAGVVGLSLK-UHFFFAOYSA-N 1 2 289.422 -0.023 20 30 CBEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000878986510 584222522 /nfs/dbraw/zinc/22/25/22/584222522.db2.gz IMOSNUDOUQAIKR-VXGBXAGGSA-N 1 2 277.328 -0.883 20 30 CBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](Cn2ccnn2)C1 ZINC000878986510 584222525 /nfs/dbraw/zinc/22/25/25/584222525.db2.gz IMOSNUDOUQAIKR-VXGBXAGGSA-N 1 2 277.328 -0.883 20 30 CBEDLO N#CCNC(=O)C[N@H+]1CCc2c(CC(N)=O)cccc2C1 ZINC000879230460 584230117 /nfs/dbraw/zinc/23/01/17/584230117.db2.gz LSGAGUCXAQHQMF-UHFFFAOYSA-N 1 2 286.335 -0.288 20 30 CBEDLO N#CCNC(=O)C[N@@H+]1CCc2c(CC(N)=O)cccc2C1 ZINC000879230460 584230118 /nfs/dbraw/zinc/23/01/18/584230118.db2.gz LSGAGUCXAQHQMF-UHFFFAOYSA-N 1 2 286.335 -0.288 20 30 CBEDLO C#CCNC(=O)C[N@H+]1CC[C@]2(CC(C(=O)OC)=NO2)C1 ZINC000879478911 584236098 /nfs/dbraw/zinc/23/60/98/584236098.db2.gz IEUACTSJFWGSKB-ZDUSSCGKSA-N 1 2 279.296 -0.870 20 30 CBEDLO C#CCNC(=O)C[N@@H+]1CC[C@]2(CC(C(=O)OC)=NO2)C1 ZINC000879478911 584236100 /nfs/dbraw/zinc/23/61/00/584236100.db2.gz IEUACTSJFWGSKB-ZDUSSCGKSA-N 1 2 279.296 -0.870 20 30 CBEDLO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](O)[C@@H](O)C1 ZINC000879613433 584243439 /nfs/dbraw/zinc/24/34/39/584243439.db2.gz CGLCBTUGVSSMMT-NRWUCQMLSA-N 1 2 283.372 -0.143 20 30 CBEDLO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)[N@H+]1CC[C@@H](O)[C@@H](O)C1 ZINC000879613433 584243440 /nfs/dbraw/zinc/24/34/40/584243440.db2.gz CGLCBTUGVSSMMT-NRWUCQMLSA-N 1 2 283.372 -0.143 20 30 CBEDLO COCC#CC[N@@H+]1CCC[C@@H]2OCCNC(=O)[C@@H]21 ZINC000879722345 584247606 /nfs/dbraw/zinc/24/76/06/584247606.db2.gz TWEVHSRNOZPVBZ-NWDGAFQWSA-N 1 2 252.314 -0.384 20 30 CBEDLO COCC#CC[N@H+]1CCC[C@@H]2OCCNC(=O)[C@@H]21 ZINC000879722345 584247609 /nfs/dbraw/zinc/24/76/09/584247609.db2.gz TWEVHSRNOZPVBZ-NWDGAFQWSA-N 1 2 252.314 -0.384 20 30 CBEDLO C[C@H](C#N)OCC[N@@H+]1CCC[C@H]2OCCNC(=O)[C@H]21 ZINC000879725394 584248511 /nfs/dbraw/zinc/24/85/11/584248511.db2.gz MMJRQDNAWNHWLO-UTUOFQBUSA-N 1 2 267.329 -0.106 20 30 CBEDLO C[C@H](C#N)OCC[N@H+]1CCC[C@H]2OCCNC(=O)[C@H]21 ZINC000879725394 584248512 /nfs/dbraw/zinc/24/85/12/584248512.db2.gz MMJRQDNAWNHWLO-UTUOFQBUSA-N 1 2 267.329 -0.106 20 30 CBEDLO C=CCC[C@@H](O)C[NH+](CC(=O)NC)CC(=O)NC ZINC000880151780 584264521 /nfs/dbraw/zinc/26/45/21/584264521.db2.gz LWGQCYOQEXQIAE-SNVBAGLBSA-N 1 2 257.334 -0.893 20 30 CBEDLO C#CCNC(=O)CC[NH2+][C@H](C(=O)OC)C1CCOCC1 ZINC000880341012 584269940 /nfs/dbraw/zinc/26/99/40/584269940.db2.gz ODARCGFTRGWXIE-ZDUSSCGKSA-N 1 2 282.340 -0.316 20 30 CBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1n[nH]c(=O)n1C ZINC000880649983 584285267 /nfs/dbraw/zinc/28/52/67/584285267.db2.gz IUAIDVBZMFAOPL-VIFPVBQESA-N 1 2 263.301 -0.766 20 30 CBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1n[nH]c(=O)n1C ZINC000880649983 584285270 /nfs/dbraw/zinc/28/52/70/584285270.db2.gz 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/nfs/dbraw/zinc/34/10/17/584341017.db2.gz HMHVFDWLWWSZGM-CHWSQXEVSA-N 1 2 284.404 -0.142 20 30 CBEDLO C=C(C)C[C@H](CO)NC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000883385216 584341018 /nfs/dbraw/zinc/34/10/18/584341018.db2.gz HMHVFDWLWWSZGM-CHWSQXEVSA-N 1 2 284.404 -0.142 20 30 CBEDLO C#CC1(F)CN(C(=O)NC[C@@H]2COCC[N@H+]2C)C1 ZINC000883795910 584349198 /nfs/dbraw/zinc/34/91/98/584349198.db2.gz QELCFNLPTCNNOD-SNVBAGLBSA-N 1 2 255.293 -0.316 20 30 CBEDLO C#CC1(F)CN(C(=O)NC[C@@H]2COCC[N@@H+]2C)C1 ZINC000883795910 584349200 /nfs/dbraw/zinc/34/92/00/584349200.db2.gz QELCFNLPTCNNOD-SNVBAGLBSA-N 1 2 255.293 -0.316 20 30 CBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)CC(=O)N1CCCC1 ZINC000884062517 584358249 /nfs/dbraw/zinc/35/82/49/584358249.db2.gz SJQUFDZAHCWUCB-NSHDSACASA-N 1 2 297.355 -0.486 20 30 CBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(CC)CC(=O)N(C)C ZINC000884078350 584358666 /nfs/dbraw/zinc/35/86/66/584358666.db2.gz LPEHOOFBOFXWPN-JTQLQIEISA-N 1 2 285.344 -0.630 20 30 CBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)CCCOC ZINC000884107460 584360315 /nfs/dbraw/zinc/36/03/15/584360315.db2.gz XJYFAQIKXNBPFP-JTQLQIEISA-N 1 2 258.318 -0.072 20 30 CBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC[C@]1(C)CCOC1 ZINC000884135869 584361481 /nfs/dbraw/zinc/36/14/81/584361481.db2.gz WFRDJOUBTJVJNB-GWCFXTLKSA-N 1 2 270.329 -0.024 20 30 CBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N(C)CC[C@H](C)O ZINC000884143726 584362272 /nfs/dbraw/zinc/36/22/72/584362272.db2.gz PLSAEYBGAIYMOM-UWVGGRQHSA-N 1 2 258.318 -0.338 20 30 CBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)NC1(COC)CC1 ZINC000884152922 584362633 /nfs/dbraw/zinc/36/26/33/584362633.db2.gz XJFZLNXXDZXKMH-VIFPVBQESA-N 1 2 256.302 -0.272 20 30 CBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CCC[C@@H]1C(=O)OCC ZINC000884311812 584373430 /nfs/dbraw/zinc/37/34/30/584373430.db2.gz MWURFLMNAALEJP-WDEREUQCSA-N 1 2 298.339 -0.013 20 30 CBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CCCN(CC)C(=O)C1 ZINC000884326753 584374299 /nfs/dbraw/zinc/37/42/99/584374299.db2.gz AGPYYUVMECCMFM-NSHDSACASA-N 1 2 297.355 -0.486 20 30 CBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1C[C@@H]2COC[C@]2(C)C1 ZINC000884410106 584379898 /nfs/dbraw/zinc/37/98/98/584379898.db2.gz ZOGXASMTXRHULI-SUNKGSAMSA-N 1 2 282.340 -0.072 20 30 CBEDLO C#CC[C@H]1CCN(S(=O)(=O)C[C@H]2C[N@H+](C)CCO2)C1 ZINC000885471455 584416068 /nfs/dbraw/zinc/41/60/68/584416068.db2.gz SBHFHUUPRCJYHG-QWHCGFSZSA-N 1 2 286.397 -0.008 20 30 CBEDLO C#CC[C@H]1CCN(S(=O)(=O)C[C@H]2C[N@@H+](C)CCO2)C1 ZINC000885471455 584416070 /nfs/dbraw/zinc/41/60/70/584416070.db2.gz SBHFHUUPRCJYHG-QWHCGFSZSA-N 1 2 286.397 -0.008 20 30 CBEDLO C#CC[N@H+]1CCC[C@H](NS(=O)(=O)c2c[nH]cn2)C1 ZINC000885511038 584416474 /nfs/dbraw/zinc/41/64/74/584416474.db2.gz AIMUILGHOKYQRH-JTQLQIEISA-N 1 2 268.342 -0.214 20 30 CBEDLO C#CC[N@@H+]1CCC[C@H](NS(=O)(=O)c2c[nH]cn2)C1 ZINC000885511038 584416476 /nfs/dbraw/zinc/41/64/76/584416476.db2.gz AIMUILGHOKYQRH-JTQLQIEISA-N 1 2 268.342 -0.214 20 30 CBEDLO C#CC[N@H+]1CCC[C@@H](NS(=O)(=O)c2ccn(C)n2)C1 ZINC000885508514 584416492 /nfs/dbraw/zinc/41/64/92/584416492.db2.gz HHRLNEYRYOSRBU-LLVKDONJSA-N 1 2 282.369 -0.204 20 30 CBEDLO C#CC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2ccn(C)n2)C1 ZINC000885508514 584416496 /nfs/dbraw/zinc/41/64/96/584416496.db2.gz HHRLNEYRYOSRBU-LLVKDONJSA-N 1 2 282.369 -0.204 20 30 CBEDLO C#CC[N@H+]1CCC[C@@H](NS(=O)(=O)C2COC2)C1 ZINC000885511781 584416828 /nfs/dbraw/zinc/41/68/28/584416828.db2.gz MQXHNOGBSSINKI-SNVBAGLBSA-N 1 2 258.343 -0.598 20 30 CBEDLO C#CC[N@@H+]1CCC[C@@H](NS(=O)(=O)C2COC2)C1 ZINC000885511781 584416830 /nfs/dbraw/zinc/41/68/30/584416830.db2.gz MQXHNOGBSSINKI-SNVBAGLBSA-N 1 2 258.343 -0.598 20 30 CBEDLO CC(C)[N@H+](C)CC(=O)N1C[C@@H]2CS(=O)(=O)C[C@@]2(C#N)C1 ZINC000886203643 584433777 /nfs/dbraw/zinc/43/37/77/584433777.db2.gz BAENEVYZOCKMGH-DGCLKSJQSA-N 1 2 299.396 -0.277 20 30 CBEDLO CC(C)[N@@H+](C)CC(=O)N1C[C@@H]2CS(=O)(=O)C[C@@]2(C#N)C1 ZINC000886203643 584433779 /nfs/dbraw/zinc/43/37/79/584433779.db2.gz BAENEVYZOCKMGH-DGCLKSJQSA-N 1 2 299.396 -0.277 20 30 CBEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(O)(COCCO)CC1 ZINC000886748859 584446022 /nfs/dbraw/zinc/44/60/22/584446022.db2.gz AXQFECTXWZKRQW-LLVKDONJSA-N 1 2 273.329 -0.450 20 30 CBEDLO CC(C)NC(=O)C[N@H+](C)CC(=O)N1CCO[C@](C)(C#N)C1 ZINC000887667330 584470864 /nfs/dbraw/zinc/47/08/64/584470864.db2.gz NZEPXDJWOHTZAK-CQSZACIVSA-N 1 2 296.371 -0.416 20 30 CBEDLO CC(C)NC(=O)C[N@@H+](C)CC(=O)N1CCO[C@](C)(C#N)C1 ZINC000887667330 584470866 /nfs/dbraw/zinc/47/08/66/584470866.db2.gz NZEPXDJWOHTZAK-CQSZACIVSA-N 1 2 296.371 -0.416 20 30 CBEDLO C#CC1(O)CN(C(=O)[C@@H]2COCC[N@@H+]2C2CCCC2)C1 ZINC000890524362 584554087 /nfs/dbraw/zinc/55/40/87/584554087.db2.gz LEEDYEWETDARJF-ZDUSSCGKSA-N 1 2 278.352 -0.164 20 30 CBEDLO C#CC1(O)CN(C(=O)[C@@H]2COCC[N@H+]2C2CCCC2)C1 ZINC000890524362 584554088 /nfs/dbraw/zinc/55/40/88/584554088.db2.gz LEEDYEWETDARJF-ZDUSSCGKSA-N 1 2 278.352 -0.164 20 30 CBEDLO C#CC1(O)CN(C(=O)Cc2cn3c([nH+]2)CCCC3)C1 ZINC000890526643 584555391 /nfs/dbraw/zinc/55/53/91/584555391.db2.gz 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