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186030190 /nfs/dbraw/zinc/03/01/90/186030190.db2.gz OVLOBKBJAIOKQG-RKDXNWHRSA-N 0 0 279.296 -0.255 10 0 CBAERN CN1CCO[C@H](CNC(=O)NCCn2ccnc2)C1 ZINC000105064904 186039541 /nfs/dbraw/zinc/03/95/41/186039541.db2.gz MLUVBTVZBQDXFW-LLVKDONJSA-N 0 0 267.333 -0.487 10 0 CBAERN C[C@@H](NC(N)=O)C(=O)NCc1ccnc(-n2cccn2)c1 ZINC000073823681 282677149 /nfs/dbraw/zinc/67/71/49/282677149.db2.gz QLMIEDHUZVVZSV-SECBINFHSA-N 0 0 288.311 -0.060 10 0 CBAERN CN1CCO[C@H](CNC(=O)N2CCN(C3CC3)CC2)C1 ZINC000105279279 186049919 /nfs/dbraw/zinc/04/99/19/186049919.db2.gz ZWVXNEBIVWGXHB-CYBMUJFWSA-N 0 0 282.388 -0.193 10 0 CBAERN CCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000256003177 282677743 /nfs/dbraw/zinc/67/77/43/282677743.db2.gz TXAKGSVWAUXDOK-QNWJLWSRSA-N 0 0 291.344 -0.863 10 0 CBAERN C[C@@H]1C[C@@H]1NC(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1 ZINC000075978280 282678937 /nfs/dbraw/zinc/67/89/37/282678937.db2.gz RFOUIQSLSPPYIW-KOLCDFICSA-N 0 0 294.355 -0.473 10 0 CBAERN 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OC[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@H](O)[C@@H]1O ZINC000004556550 351320884 /nfs/dbraw/zinc/32/08/84/351320884.db2.gz XVARCVCWNFACQC-RYMFRWLXSA-N 0 0 295.291 -0.653 10 0 CBAERN OC[C@@H]1O[C@H](n2cnc3cnc(Cl)nc32)[C@@H](O)[C@@H]1O ZINC000004537210 351321261 /nfs/dbraw/zinc/32/12/61/351321261.db2.gz DXGGYSNDZSUEHC-XQXXSGGOSA-N 0 0 286.675 -0.909 10 0 CBAERN O=c1[nH]c2nccn2c2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1 ZINC000005117653 351322872 /nfs/dbraw/zinc/32/28/72/351322872.db2.gz DUHWHZGZQYBCAZ-RNJXMRFFSA-N 0 0 291.267 -0.987 10 0 CBAERN CCn1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)n1 ZINC000027971219 351370078 /nfs/dbraw/zinc/37/00/78/351370078.db2.gz INAHRLDTKWMBHP-UHFFFAOYSA-N 0 0 277.284 -0.447 10 0 CBAERN CNS(=O)(=O)c1cccnc1N1CCN(C)CC1 ZINC000031598003 351377136 /nfs/dbraw/zinc/37/71/36/351377136.db2.gz PMOPRWCBHXOXBH-UHFFFAOYSA-N 0 0 270.358 -0.259 10 0 CBAERN CCCC(=O)Nc1nnc(S(N)(=O)=O)s1 ZINC000032150186 351379318 /nfs/dbraw/zinc/37/93/18/351379318.db2.gz HZIYHIRJHYIRQO-UHFFFAOYSA-N 0 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526323944 /nfs/dbraw/zinc/32/39/44/526323944.db2.gz UBWPDHXIMNLQDV-SNVBAGLBSA-N 0 0 270.333 -0.850 10 0 CBAERN Cc1csc(CNC(=O)C(=O)NCC(N)=S)n1 ZINC000049534688 526346483 /nfs/dbraw/zinc/34/64/83/526346483.db2.gz LJSJEASEALSKJL-UHFFFAOYSA-N 0 0 272.355 -0.530 10 0 CBAERN Cc1[nH]nc(N)c1C(=O)N[C@H](C)CN1CCOCC1 ZINC000049503146 526526103 /nfs/dbraw/zinc/52/61/03/526526103.db2.gz LVQSQAZKSCSKCX-MRVPVSSYSA-N 0 0 267.333 -0.249 10 0 CBAERN NC(=O)CN(CC(N)=O)CC(=O)c1cccc(Cl)c1 ZINC000061808072 526879842 /nfs/dbraw/zinc/87/98/42/526879842.db2.gz LVSJXDTXMZCMFN-UHFFFAOYSA-N 0 0 283.715 -0.205 10 0 CBAERN NC(=O)CNc1nc(Cl)nc(N2CCOCC2)n1 ZINC000061536152 526888611 /nfs/dbraw/zinc/88/86/11/526888611.db2.gz DXRGZRCEKKVALC-UHFFFAOYSA-N 0 0 272.696 -0.741 10 0 CBAERN NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(N)cc1F ZINC000068847313 526981163 /nfs/dbraw/zinc/98/11/63/526981163.db2.gz HFXANPVDVZYFDN-XCBNKYQSSA-N 0 0 267.260 -0.531 10 0 CBAERN NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1ccc(N)cc1F ZINC000068847312 527014951 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/nfs/dbraw/zinc/51/56/84/527515684.db2.gz NOCNUPBIEHYXDE-UHFFFAOYSA-N 0 0 271.342 -0.394 10 0 CBAERN Nc1ncccc1S(=O)(=O)N1CCC[C@H](O)C1 ZINC000050675272 527569945 /nfs/dbraw/zinc/56/99/45/527569945.db2.gz VZJUTYNWAXDHJQ-QMMMGPOBSA-N 0 0 257.315 -0.191 10 0 CBAERN Nc1ncn(CC(=O)NC2(CO)CCCCC2)n1 ZINC000053111775 527573099 /nfs/dbraw/zinc/57/30/99/527573099.db2.gz GCACTYUNYJUNPL-UHFFFAOYSA-N 0 0 253.306 -0.328 10 0 CBAERN CC[C@@H](C)NC(=O)[C@H]1C[C@H](OC)CN1S(C)(=O)=O ZINC000377047207 529371746 /nfs/dbraw/zinc/37/17/46/529371746.db2.gz OQYMORDRWLVLDR-KXUCPTDWSA-N 0 0 278.374 -0.050 10 0 CBAERN CSCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000033963312 571747885 /nfs/dbraw/zinc/74/78/85/571747885.db2.gz AYIZHKDZYOSOGY-DTWKUNHWSA-N 0 0 286.357 -0.398 10 0 endogenous,in-man CBAERN [NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000033994790 571748909 /nfs/dbraw/zinc/74/89/09/571748909.db2.gz ROHDXJUFQVRDAV-NXEZZACHSA-N 0 0 252.270 -0.882 10 0 endogenous,in-man CBAERN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000034290097 571750947 /nfs/dbraw/zinc/75/09/47/571750947.db2.gz MYVYPSWUSKCCHG-PWSUYJOCSA-N 0 0 291.307 -0.401 10 0 endogenous,in-man CBAERN [NH3+][C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000034290100 571751070 /nfs/dbraw/zinc/75/10/70/571751070.db2.gz LZLREEUGSYITMX-PWSUYJOCSA-N 0 0 291.307 -0.401 10 0 endogenous,in-man CBAERN O=C1NC(=O)[C@@](c2ccccc2)(C2=C[C@H](O)[C@@H](O)C=C2)N1 ZINC000031440253 571743062 /nfs/dbraw/zinc/74/30/62/571743062.db2.gz FEEKFEKCXIDMIS-SLEUVZQESA-N 0 0 286.287 -0.061 10 0 endogenous,world CBAERN CSCC[C@@H](NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000033963311 571747525 /nfs/dbraw/zinc/74/75/25/571747525.db2.gz AYIZHKDZYOSOGY-RKDXNWHRSA-N 0 0 286.357 -0.398 10 0 endogenous,in-man CBAERN CCOc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1 ZINC000005353141 582109314 /nfs/dbraw/zinc/10/93/14/582109314.db2.gz AQRYUWBBKDNOHV-CSMHCCOUSA-N 0 0 295.299 -0.552 10 0 CBAERN 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ZINC000035387229 172169064 /nfs/dbraw/zinc/16/90/64/172169064.db2.gz YGYBRGKKDFOFLE-ZETCQYMHSA-N 0 0 269.257 -0.332 10 0 CBAERN O=C([O-])CC[NH2+]CC(=O)NC(=O)NC1CCCC1 ZINC000035386458 172169232 /nfs/dbraw/zinc/16/92/32/172169232.db2.gz SGPWLZHEHJIAKD-UHFFFAOYSA-N 0 0 257.290 -0.181 10 0 CBAERN C[C@@H]([NH2+]CCn1nc2ccccn2c1=O)C(=O)[O-] ZINC000035387357 172169992 /nfs/dbraw/zinc/16/99/92/172169992.db2.gz DDVBSNYTEYACIN-MRVPVSSYSA-N 0 0 250.258 -0.441 10 0 CBAERN C[C@H]([NH2+]CC(=O)Nc1ccc(C(N)=O)cc1)C(=O)[O-] ZINC000035387985 172170263 /nfs/dbraw/zinc/17/02/63/172170263.db2.gz ZNHAXYYWDPSYPR-ZETCQYMHSA-N 0 0 265.269 -0.213 10 0 CBAERN CC(C)[C@H]([NH2+]CC(=O)N1CCO[C@H](C)C1)C(=O)[O-] ZINC000035406460 172177824 /nfs/dbraw/zinc/17/78/24/172177824.db2.gz LNXYPCHHMJFAPB-KOLCDFICSA-N 0 0 258.318 -0.068 10 0 CBAERN CC(C)CNC(=O)NC(=O)C[NH2+]CCCC(=O)[O-] ZINC000035415615 172190362 /nfs/dbraw/zinc/19/03/62/172190362.db2.gz RPUFZYTUQISVCY-UHFFFAOYSA-N 0 0 259.306 -0.077 10 0 CBAERN 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0 CBAERN NC(=O)CN(CC(N)=O)CC(=O)c1cccc(F)c1 ZINC000061808061 526879828 /nfs/dbraw/zinc/87/98/28/526879828.db2.gz KPOCNBXLXRSUQB-UHFFFAOYSA-N 0 0 267.260 -0.719 10 0 CBAERN NC(=O)CN(CC(N)=O)Cc1cccnc1Cl ZINC000061806797 526880741 /nfs/dbraw/zinc/88/07/41/526880741.db2.gz MVSJSTYFRONDJO-UHFFFAOYSA-N 0 0 256.693 -0.492 10 0 CBAERN O=C(CN[C@@H]1CCS(=O)(=O)C1)NC1CCOCC1 ZINC000062768341 526888865 /nfs/dbraw/zinc/88/88/65/526888865.db2.gz PEXPCJMASJFCSA-SNVBAGLBSA-N 0 0 276.358 -0.942 10 0 CBAERN O=C(C[NH2+][C@H](C(=O)[O-])C1CC1)NC1CCOCC1 ZINC000062769191 526890928 /nfs/dbraw/zinc/89/09/28/526890928.db2.gz VQIBYFINOMCUKA-NSHDSACASA-N 0 0 256.302 -0.266 10 0 CBAERN Cc1nc(N)sc1C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000055170698 526956867 /nfs/dbraw/zinc/95/68/67/526956867.db2.gz FSJMJMWFFODMEL-ZCFIWIBFSA-N 0 0 275.355 -0.049 10 0 CBAERN O=C1COc2cc(O[C@@H]3CS(=O)(=O)C[C@H]3O)ccc21 ZINC000062805295 527013468 /nfs/dbraw/zinc/01/34/68/527013468.db2.gz RCYFHJNGFMACRF-ZYHUDNBSSA-N 0 0 284.289 -0.202 10 0 CBAERN O=C1COc2cc(O[C@@H]3CS(=O)(=O)C[C@@H]3O)ccc21 ZINC000062805293 527013504 /nfs/dbraw/zinc/01/35/04/527013504.db2.gz RCYFHJNGFMACRF-CMPLNLGQSA-N 0 0 284.289 -0.202 10 0 CBAERN Cn1c(N)c(NC2(CO)CCCC2)c(=O)[nH]c1=O ZINC000053070865 527073454 /nfs/dbraw/zinc/07/34/54/527073454.db2.gz SGUCVROFBJPCII-UHFFFAOYSA-N 0 0 254.290 -0.627 10 0 CBAERN O=c1c2ccccc2nnn1Cn1cc(CO)nn1 ZINC000052222539 527469171 /nfs/dbraw/zinc/46/91/71/527469171.db2.gz ZBTQIPPCLDAWDO-UHFFFAOYSA-N 0 0 258.241 -0.619 10 0 CBAERN Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)nn1 ZINC000050693556 527472832 /nfs/dbraw/zinc/47/28/32/527472832.db2.gz WNIVUETXEHVXJU-UHFFFAOYSA-N 0 0 293.308 -0.042 10 0 CBAERN O=c1cc(CN2CC[C@@H](O)C2)nc2scnn21 ZINC000061708962 527477790 /nfs/dbraw/zinc/47/77/90/527477790.db2.gz BSECNUSGOICNCW-MRVPVSSYSA-N 0 0 252.299 -0.282 10 0 CBAERN Nc1ccc(S(=O)(=O)NC[C@@H]2COCCO2)cn1 ZINC000050662643 527497985 /nfs/dbraw/zinc/49/79/85/527497985.db2.gz SPTAOSSITGBYJQ-MRVPVSSYSA-N 0 0 273.314 -0.643 10 0 CBAERN Nc1ncccc1S(=O)(=O)NCCn1cccn1 ZINC000050677100 527570314 /nfs/dbraw/zinc/57/03/14/527570314.db2.gz XKGHTRQBLBWKAC-UHFFFAOYSA-N 0 0 267.314 -0.161 10 0 CBAERN O=C([O-])CCC1CCN(C(=O)[C@@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000050927705 527573841 /nfs/dbraw/zinc/57/38/41/527573841.db2.gz PDWFHYRMGHKBCF-QWRGUYRKSA-N 0 0 270.329 -0.187 10 0 CBAERN CCCCN(C)S(=O)(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000377655533 528362456 /nfs/dbraw/zinc/36/24/56/528362456.db2.gz UFKHZMYZZRLJFI-NWDGAFQWSA-N 0 0 291.417 -0.022 10 0 CBAERN CC(C)COC[C@H](O)CN1CCOC[C@@H]1C(N)=O ZINC000179745582 535185225 /nfs/dbraw/zinc/18/52/25/535185225.db2.gz IZTASLMCLVCOCA-GHMZBOCLSA-N 0 0 260.334 -0.794 10 0 CBAERN COCCCNC(=O)CN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173760129 536567575 /nfs/dbraw/zinc/56/75/75/536567575.db2.gz NRVFTICSUFVROS-LLVKDONJSA-N 0 0 297.359 -0.361 10 0 CBAERN CO[C@@]1(C(=O)N(C)CC2(O)CCOCC2)CCOC1 ZINC000356795298 536825400 /nfs/dbraw/zinc/82/54/00/536825400.db2.gz FAYNFORVZZYHFM-ZDUSSCGKSA-N 0 0 273.329 -0.208 10 0 CBAERN CC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000014439795 571705833 /nfs/dbraw/zinc/70/58/33/571705833.db2.gz VLDVBZICYBVQHB-RKDXNWHRSA-N 0 0 254.290 -0.495 10 0 endogenous,in-man CBAERN [NH3+][C@@H](CC(=O)c1cc(O)ccc1NC=O)C(=O)[O-] ZINC000000895841 571679322 /nfs/dbraw/zinc/67/93/22/571679322.db2.gz LSTOUSIIVKMJBU-QMMMGPOBSA-N 0 0 252.226 -0.055 10 0 endogenous,in-man CBAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000040439612 571761993 /nfs/dbraw/zinc/76/19/93/571761993.db2.gz CNPNWGHRMBQHBZ-FJXKBIBVSA-N 0 0 259.306 -0.805 10 0 endogenous,in-man CBAERN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470653 571762593 /nfs/dbraw/zinc/76/25/93/571762593.db2.gz FTWOPDCJCRFTHX-GRYCIOLGSA-N 0 0 294.307 -0.692 10 0 endogenous,in-man CBAERN C[C@@H](O)[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000040470839 574414712 /nfs/dbraw/zinc/41/47/12/574414712.db2.gz NYQBYASWHVRESG-IEBDPFPHSA-N 0 0 266.297 -0.493 10 0 endogenous,in-man CBAERN CCOc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1 ZINC000001763215 582109021 /nfs/dbraw/zinc/10/90/21/582109021.db2.gz AQRYUWBBKDNOHV-FXQIFTODSA-N 0 0 295.299 -0.552 10 0 CBAERN O=C1CCCN1C[C@@H](O)CN1CCC2(C1)OCCO2 ZINC000119698064 582117678 /nfs/dbraw/zinc/11/76/78/582117678.db2.gz LCMXNWJJWRFBQV-NSHDSACASA-N 0 0 270.329 -0.582 10 0 CBAERN CC[C@@H]1CC(=O)N(CN2C[C@@H](C)O[C@H](C(N)=O)C2)C1 ZINC000120278055 582117953 /nfs/dbraw/zinc/11/79/53/582117953.db2.gz JJKIPMYOSHTVJC-MXWKQRLJSA-N 0 0 269.345 -0.223 10 0 CBAERN COCCN1[C@H](C)CN(C(=O)[C@@H](C)NC(N)=O)C[C@@H]1C ZINC000121804753 582118453 /nfs/dbraw/zinc/11/84/53/582118453.db2.gz KCTMJOBWIMIUIL-OUAUKWLOSA-N 0 0 286.376 -0.389 10 0 CBAERN Cc1nc(C(=O)N2CCN(C[C@@H](C)O)[C@@H](C)C2)no1 ZINC000123961773 582119631 /nfs/dbraw/zinc/11/96/31/582119631.db2.gz HVHJWMJSPIIGPR-DTWKUNHWSA-N 0 0 268.317 -0.095 10 0 CBAERN CC(C)CCNC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000124888885 582120398 /nfs/dbraw/zinc/12/03/98/582120398.db2.gz ILQVZBOUEHVULO-JTQLQIEISA-N 0 0 262.375 -0.075 10 0 CBAERN CC(C)[C@@H](C)NC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000124916787 582120438 /nfs/dbraw/zinc/12/04/38/582120438.db2.gz BYBLSWJNXPCXBK-NXEZZACHSA-N 0 0 262.375 -0.076 10 0 CBAERN O=C(C[C@H]1CS(=O)(=O)CCN1)N1CCCCC1 ZINC000124901256 582120464 /nfs/dbraw/zinc/12/04/64/582120464.db2.gz ATVOUWVFXZURPB-JTQLQIEISA-N 0 0 260.359 -0.224 10 0 CBAERN O=C(C[C@H]1CS(=O)(=O)CCN1)NC[C@@H]1CCCCO1 ZINC000125031585 582120595 /nfs/dbraw/zinc/12/05/95/582120595.db2.gz CXZJTQNPEHIYHG-QWRGUYRKSA-N 0 0 290.385 -0.552 10 0 CBAERN CC(C)OCCCNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125011398 582120599 /nfs/dbraw/zinc/12/05/99/582120599.db2.gz YJZFGEBEPGAUKZ-LLVKDONJSA-N 0 0 292.401 -0.306 10 0 CBAERN CC[C@@H](COC)NC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125102383 582120716 /nfs/dbraw/zinc/12/07/16/582120716.db2.gz YDEDLSVUVNEPCZ-VHSXEESVSA-N 0 0 278.374 -0.696 10 0 CBAERN C[C@]1(CNC(=O)C[C@H]2CS(=O)(=O)CCN2)CCCO1 ZINC000125152566 582120746 /nfs/dbraw/zinc/12/07/46/582120746.db2.gz MJQRRWLJEXIUBC-CMPLNLGQSA-N 0 0 290.385 -0.552 10 0 CBAERN C[C@@H](CNC(=O)C[C@@H]1CS(=O)(=O)CCN1)C1CC1 ZINC000125523797 582120945 /nfs/dbraw/zinc/12/09/45/582120945.db2.gz VWKJFETZRRBKMQ-GXSJLCMTSA-N 0 0 274.386 -0.075 10 0 CBAERN O=C(OCCNc1cccnn1)[C@@H]1CNC(=O)C1 ZINC000134015734 582124828 /nfs/dbraw/zinc/12/48/28/582124828.db2.gz DAIQGMYGYWPNPS-QMMMGPOBSA-N 0 0 250.258 -0.432 10 0 CBAERN C[C@H]1OCCN[C@@H]1C(=O)NCC(C)(C)S(C)(=O)=O ZINC000328504482 582130952 /nfs/dbraw/zinc/13/09/52/582130952.db2.gz ZAXPOCTZGDKZDE-BDAKNGLRSA-N 0 0 278.374 -0.697 10 0 CBAERN NC(=O)[C@@H]1CCN1c1ncnc(N)c1Br ZINC000757155312 582305135 /nfs/dbraw/zinc/30/51/35/582305135.db2.gz GDVLVGYWSAATCB-BYPYZUCNSA-N 0 0 272.106 -0.115 10 0 CBAERN Cn1nc(C(=O)[O-])cc1C[NH2+]CC1(C)OCCO1 ZINC000757179999 582305226 /nfs/dbraw/zinc/30/52/26/582305226.db2.gz QHPCQKXSSZNEAT-UHFFFAOYSA-N 0 0 255.274 -0.029 10 0 CBAERN C[C@@H]1COCCN1c1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000809346092 582445612 /nfs/dbraw/zinc/44/56/12/582445612.db2.gz CPWCHUFAPLXWLY-SSDOTTSWSA-N 0 0 279.300 -0.815 10 0 CBAERN CO[C@H]1C[C@@H](C(=O)N2CCCN(C)C(=O)C2)N(C)C1 ZINC000886035862 584430499 /nfs/dbraw/zinc/43/04/99/584430499.db2.gz FNZQYWACMDZSNU-QWRGUYRKSA-N 0 0 269.345 -0.604 10 0 CBAERN Cc1nonc1CN1CCN([C@]2(C(N)=O)CCOC2)CC1 ZINC000886094250 584431082 /nfs/dbraw/zinc/43/10/82/584431082.db2.gz XPWMSZKQTRILDU-CYBMUJFWSA-N 0 0 295.343 -0.860 10 0 CBAERN Cn1nc(C[C@H]2CCCC[C@H]2NC(=O)CO)n(C)c1=O ZINC000888094718 584483117 /nfs/dbraw/zinc/48/31/17/584483117.db2.gz IFYNWYFOHFYVSK-NXEZZACHSA-N 0 0 282.344 -0.671 10 0 CBAERN CNC(=O)[C@@H]1CC(=O)N(C2CN(c3ncc(C)cn3)C2)C1 ZINC000888098267 584483336 /nfs/dbraw/zinc/48/33/36/584483336.db2.gz CNEYIGRJGOZXDO-SNVBAGLBSA-N 0 0 289.339 -0.432 10 0 CBAERN CCn1[n-]nnc1=NC(=O)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000888340015 584493622 /nfs/dbraw/zinc/49/36/22/584493622.db2.gz XYHSETLYHICFOQ-JTQLQIEISA-N 0 0 279.348 -0.183 10 0 CBAERN Cc1nc2c(cnn2C)c(N2CCOC[C@H]2CO)n1 ZINC000895936161 584690080 /nfs/dbraw/zinc/69/00/80/584690080.db2.gz PUQQDGRHKGTQPJ-SECBINFHSA-N 0 0 263.301 -0.131 10 0 CBAERN Cc1nc2c(cnn2C)c(N2CCOC[C@@H]2CO)n1 ZINC000895936165 584690092 /nfs/dbraw/zinc/69/00/92/584690092.db2.gz PUQQDGRHKGTQPJ-VIFPVBQESA-N 0 0 263.301 -0.131 10 0 CBAERN CC(=O)N[C@H]1CCCN(C(=O)[C@@H](O)C(C)(C)O)C1 ZINC000900252682 584797168 /nfs/dbraw/zinc/79/71/68/584797168.db2.gz VPUFSUXTVULZSN-VHSXEESVSA-N 0 0 258.318 -0.755 10 0 CBAERN COC(=O)CCCS(=O)(=O)N(C)[C@H](C)C(N)=O ZINC000711101667 656205967 /nfs/dbraw/zinc/20/59/67/656205967.db2.gz JOONPLBRLJBGLY-SSDOTTSWSA-N 0 0 266.319 -0.925 10 0 CBAERN CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C[C@H](O)[C@H](C)O)C1 ZINC000930784528 659341153 /nfs/dbraw/zinc/34/11/53/659341153.db2.gz FNHSLZLRLDJXID-VLEAKVRGSA-N 0 0 255.318 -0.087 10 0 CBAERN NC(=O)C[C@H](N)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000034463807 655999807 /nfs/dbraw/zinc/99/98/07/655999807.db2.gz ASERYNDPCCWQTG-ZDUSSCGKSA-N 0 0 290.367 -0.467 10 0 CBAERN NC(=O)C[C@@H](N)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000037623278 656002146 /nfs/dbraw/zinc/00/21/46/656002146.db2.gz PVVJYDRXGVFKEI-MRVPVSSYSA-N 0 0 265.269 -0.401 10 0 CBAERN NC(=O)C[C@H](N)C(=O)Nc1ccc2c(c1)OCO2 ZINC000037623353 656002298 /nfs/dbraw/zinc/00/22/98/656002298.db2.gz VNQWCSYFQUIHDM-ZETCQYMHSA-N 0 0 251.242 -0.444 10 0 CBAERN COc1cc(NC(=O)[C@H](N)CC(N)=O)cc(OC)c1 ZINC000037622938 656002605 /nfs/dbraw/zinc/00/26/05/656002605.db2.gz BEDSYKOBWIPUFT-SNVBAGLBSA-N 0 0 267.285 -0.155 10 0 CBAERN NC(=O)C[C@H](N)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000037623279 656002667 /nfs/dbraw/zinc/00/26/67/656002667.db2.gz PVVJYDRXGVFKEI-QMMMGPOBSA-N 0 0 265.269 -0.401 10 0 CBAERN COc1ccc(NC(=O)[C@H](N)CC(N)=O)cc1F ZINC000037626163 656002807 /nfs/dbraw/zinc/00/28/07/656002807.db2.gz NTRHTARVKOVZKC-MRVPVSSYSA-N 0 0 255.249 -0.025 10 0 CBAERN NC(=O)C[C@H](N)C(=O)N1CCN(Cc2cccs2)CC1 ZINC000037800881 656003886 /nfs/dbraw/zinc/00/38/86/656003886.db2.gz WSULKTCUXNXQHD-NSHDSACASA-N 0 0 296.396 -0.405 10 0 CBAERN 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280.328 -0.846 10 0 CBAERN [NH3+]C(CO)(CO)CCc1ccc(CC(=O)[O-])cc1 ZINC000077292913 177250062 /nfs/dbraw/zinc/25/00/62/177250062.db2.gz MLCCLZNMSJSBKX-UHFFFAOYSA-N 0 0 253.298 -0.072 10 0 in-vitro CBAERN C[C@@H](CN1CCCC1=O)NC(=O)[C@@H]1COCCN1 ZINC000088370251 544432985 /nfs/dbraw/zinc/43/29/85/544432985.db2.gz LBWSXFFZRFLCKR-UWVGGRQHSA-N 0 0 255.318 -0.898 10 0 CBAERN O=C(Nc1ccc2c(c1)NC(=O)CO2)[C@@H]1COCCN1 ZINC000088371612 544433281 /nfs/dbraw/zinc/43/32/81/544433281.db2.gz ZLTBDEVMKFEGGI-JTQLQIEISA-N 0 0 277.280 -0.056 10 0 CBAERN O=C([C@@H]1COCCN1)N1CCN(Cc2cccnc2)CC1 ZINC000088370941 544433350 /nfs/dbraw/zinc/43/33/50/544433350.db2.gz ZKKLAEAFWZURFB-AWEZNQCLSA-N 0 0 290.367 -0.286 10 0 CBAERN O=C(Nc1ccc(-n2cncn2)nc1)[C@H]1COCCN1 ZINC000088358576 544433696 /nfs/dbraw/zinc/43/36/96/544433696.db2.gz IQSBJTJYQUIIKD-SNVBAGLBSA-N 0 0 274.284 -0.411 10 0 CBAERN COCCn1cc(NC(=O)[C@@H]2COCCN2)cn1 ZINC000088369878 544434227 /nfs/dbraw/zinc/43/42/27/544434227.db2.gz NTHPWSRJROYKAQ-JTQLQIEISA-N 0 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CBAERN C[C@@H]1CN(C(=O)CN2CCOC[C@@H]2CO)C[C@H](C)O1 ZINC000168829753 544479569 /nfs/dbraw/zinc/47/95/69/544479569.db2.gz RGCWOEBTWJWXCK-TUAOUCFPSA-N 0 0 272.345 -0.685 10 0 CBAERN CCCCNC(=O)N1CC[C@]2(C1)NC(=O)NC2=O ZINC000167948149 544479615 /nfs/dbraw/zinc/47/96/15/544479615.db2.gz BCJVIFHOWHAVBP-LLVKDONJSA-N 0 0 254.290 -0.220 10 0 CBAERN CC(=O)NC1CN(S(=O)(=O)CC[C@@H]2CCCO2)C1 ZINC000188545230 544487115 /nfs/dbraw/zinc/48/71/15/544487115.db2.gz QRNUYKXCJWFZCV-NSHDSACASA-N 0 0 276.358 -0.294 10 0 CBAERN O=S(=O)([C@H]1C[C@@H]2CC[C@H]1C2)N1C[C@@H](O)[C@@H](O)C1 ZINC000333090823 544543721 /nfs/dbraw/zinc/54/37/21/544543721.db2.gz AWTLGJMAZJCGBR-XXFSISAASA-N 0 0 261.343 -0.458 10 0 CBAERN O=C1CCCN1C[C@@H](O)CN1CCOC[C@]12CCOC2 ZINC000249411623 544512674 /nfs/dbraw/zinc/51/26/74/544512674.db2.gz CUWYSYIMQUHBNM-TZMCWYRMSA-N 0 0 284.356 -0.539 10 0 CBAERN O=C([C@@H]1CC(F)(F)CN1)N1CC[C@H](N2CCOCC2)C1 ZINC000263113745 544522484 /nfs/dbraw/zinc/52/24/84/544522484.db2.gz 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/nfs/dbraw/zinc/23/84/74/523238474.db2.gz HTHUUVZKGZQDJL-SECBINFHSA-N 0 0 260.319 -0.426 10 0 CBAERN CCn1cc(N)c(=O)n(CCCS(C)(=O)=O)c1=O ZINC000070074385 523401018 /nfs/dbraw/zinc/40/10/18/523401018.db2.gz QODZEVKVWZIZNB-UHFFFAOYSA-N 0 0 275.330 -0.953 10 0 CBAERN COC(=O)[C@@H](C)S(=O)(=O)N1CCC[C@H](CCO)C1 ZINC000051894327 523552054 /nfs/dbraw/zinc/55/20/54/523552054.db2.gz XQUCPHYNKPZXSA-NXEZZACHSA-N 0 0 279.358 -0.028 10 0 CBAERN COCCN(C)C(=O)N1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061146010 523565381 /nfs/dbraw/zinc/56/53/81/523565381.db2.gz TZIZYOGSFLVEDS-UHFFFAOYSA-N 0 0 273.333 -0.223 10 0 CBAERN CN1CCCC[C@H]1CNS(=O)(=O)c1cnc(N)nc1 ZINC000050672039 523799494 /nfs/dbraw/zinc/79/94/94/523799494.db2.gz GSMGBYZJUZDLHI-VIFPVBQESA-N 0 0 285.373 -0.179 10 0 CBAERN COC(=O)[C@H](C)NC[C@@H](O)COCCOC(C)C ZINC000049359422 523884822 /nfs/dbraw/zinc/88/48/22/523884822.db2.gz MLIFDESNGRJSCH-WDEREUQCSA-N 0 0 263.334 -0.060 10 0 CBAERN CN(C)C(=O)N1CCC[C@@H](C(=O)N2CC(O)C2)C1 ZINC000062809289 524003132 /nfs/dbraw/zinc/00/31/32/524003132.db2.gz HXKDNKJXQSQQIY-SECBINFHSA-N 0 0 255.318 -0.417 10 0 CBAERN CNC(=O)CNS(=O)(=O)c1ccccc1NC ZINC000050654630 524074744 /nfs/dbraw/zinc/07/47/44/524074744.db2.gz UHRGTWRJUUBVTR-UHFFFAOYSA-N 0 0 257.315 -0.247 10 0 CBAERN C[C@H](C[NH+]1CCCC1)NS(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000049159458 524316908 /nfs/dbraw/zinc/31/69/08/524316908.db2.gz OFDKYQVDGAZDDK-BDAKNGLRSA-N 0 0 264.347 -0.137 10 0 CBAERN C[C@H](C[NH+]1CCCC1)NS(=O)(=O)[C@H](C)C(=O)[O-] ZINC000049159468 524317097 /nfs/dbraw/zinc/31/70/97/524317097.db2.gz OFDKYQVDGAZDDK-RKDXNWHRSA-N 0 0 264.347 -0.137 10 0 CBAERN C[C@H]1CN(CC(=O)NCCCC(=O)[O-])C[C@H](C)[NH2+]1 ZINC000070078298 524581633 /nfs/dbraw/zinc/58/16/33/524581633.db2.gz AMSDCKSXMTYUCW-UWVGGRQHSA-N 0 0 257.334 -0.350 10 0 CBAERN C[C@H](Cn1ccnc1)NS(=O)(=O)c1c[nH]nc1N ZINC000049234651 524790768 /nfs/dbraw/zinc/79/07/68/524790768.db2.gz PBLIWQAFLSLJFX-SSDOTTSWSA-N 0 0 270.318 -0.445 10 0 CBAERN C[C@@H](Cn1cccn1)Nc1nn(C)c(=O)n(C)c1=O ZINC000047873519 524953239 /nfs/dbraw/zinc/95/32/39/524953239.db2.gz BPTGQESNVNWDCY-QMMMGPOBSA-N 0 0 264.289 -0.824 10 0 CBAERN C[C@@H]1CN(S(=O)(=O)c2cnc(N)nc2)C[C@@H](C)O1 ZINC000050638504 525057060 /nfs/dbraw/zinc/05/70/60/525057060.db2.gz KFMFQKIQRQWHKI-HTQZYQBOSA-N 0 0 272.330 -0.143 10 0 CBAERN CS(=O)(=O)N1CC[NH+]([C@@H]2CCC[C@H]2C(=O)[O-])CC1 ZINC000062756947 525176632 /nfs/dbraw/zinc/17/66/32/525176632.db2.gz GQMWWNGYKHNXJL-NXEZZACHSA-N 0 0 276.358 -0.183 10 0 CBAERN CS(=O)(=O)c1cc(N)cc(C(=O)N2CC[C@H](O)C2)c1 ZINC000061707282 525239921 /nfs/dbraw/zinc/23/99/21/525239921.db2.gz CWPXEKUGDWPYRZ-JTQLQIEISA-N 0 0 284.337 -0.121 10 0 CBAERN C[C@H](NC(=O)c1nc(N)n[nH]1)C(=O)N1CCCCC1 ZINC000055166900 525268572 /nfs/dbraw/zinc/26/85/72/525268572.db2.gz MJDLLMUUNRLTEV-ZETCQYMHSA-N 0 0 266.305 -0.482 10 0 CBAERN Cc1n[nH]cc1CCCNC(=O)[C@H](C)NC(N)=O ZINC000050183333 525494206 /nfs/dbraw/zinc/49/42/06/525494206.db2.gz COHOYUOKIIBMMH-QMMMGPOBSA-N 0 0 253.306 -0.176 10 0 CBAERN C[C@@H](O)c1ccccc1NC(=O)[C@@H](N)CC(N)=O ZINC000049547283 525872324 /nfs/dbraw/zinc/87/23/24/525872324.db2.gz VYCIFZUSIXKGIC-APPZFPTMSA-N 0 0 251.286 -0.119 10 0 CBAERN C[C@@H](O)c1ccccc1NC(=O)[C@H](N)CC(N)=O ZINC000049547280 525873089 /nfs/dbraw/zinc/87/30/89/525873089.db2.gz VYCIFZUSIXKGIC-VXNVDRBHSA-N 0 0 251.286 -0.119 10 0 CBAERN C[C@@H](c1cccc(N)c1)N(CC(N)=O)CC(N)=O ZINC000061804584 526074698 /nfs/dbraw/zinc/07/46/98/526074698.db2.gz DBZPGQLZSJRHEV-QMMMGPOBSA-N 0 0 250.302 -0.398 10 0 CBAERN C[C@H](C(=O)[O-])N(C)C(=O)NCCN1CC[NH2+]CC1 ZINC000054055080 526178592 /nfs/dbraw/zinc/17/85/92/526178592.db2.gz QALRNGPXKLFSRA-SECBINFHSA-N 0 0 258.322 -0.994 10 0 CBAERN C[C@H](C(=O)[O-])[NH+]1CCN(C(=O)N2CC[C@@H](O)C2)CC1 ZINC000061713020 526183635 /nfs/dbraw/zinc/18/36/35/526183635.db2.gz GNNQWNHLYAGZFV-NXEZZACHSA-N 0 0 271.317 -0.736 10 0 CBAERN O=C(C1CC1)N1CCC(C(=O)N2CC(O)C2)CC1 ZINC000062808890 526283384 /nfs/dbraw/zinc/28/33/84/526283384.db2.gz VAKYRRPOCHZEGZ-UHFFFAOYSA-N 0 0 252.314 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251.315 -0.435 10 0 CBAERN NC(=O)c1ccccc1OCC(=O)N1CC[C@@H](O)C1 ZINC000061705329 527092149 /nfs/dbraw/zinc/09/21/49/527092149.db2.gz CMLQJPXLLCBBPI-SECBINFHSA-N 0 0 264.281 -0.243 10 0 CBAERN NC(=S)CNC(=O)C(=O)NCCc1ccsc1 ZINC000049185946 527108423 /nfs/dbraw/zinc/10/84/23/527108423.db2.gz FIJXVJUGBZGQNQ-UHFFFAOYSA-N 0 0 271.367 -0.191 10 0 CBAERN NC(=S)c1ncccc1CN1CCN(CCO)CC1 ZINC000061659758 527122854 /nfs/dbraw/zinc/12/28/54/527122854.db2.gz HPYVBTVIAKKQSM-UHFFFAOYSA-N 0 0 280.397 -0.174 10 0 CBAERN [NH3+]C[C@@H](C(=O)N[C@@H](CCO)C(=O)[O-])c1ccccc1 ZINC000061612582 527201789 /nfs/dbraw/zinc/20/17/89/527201789.db2.gz IQGRDKJXVKKZLA-MNOVXSKESA-N 0 0 266.297 -0.319 10 0 CBAERN [NH3+]C[C@@H]1CCN(S(=O)(=O)c2ccc(C(=O)[O-])o2)C1 ZINC000050250734 527217651 /nfs/dbraw/zinc/21/76/51/527217651.db2.gz FUBRTDIHWITAPN-ZETCQYMHSA-N 0 0 274.298 -0.053 10 0 CBAERN Nc1n[nH]cc1C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000050604548 527421880 /nfs/dbraw/zinc/42/18/80/527421880.db2.gz PIBAIKMLMLNWHK-LURJTMIESA-N 0 0 258.303 -0.844 10 0 CBAERN Nc1cc(S(=O)(=O)N[C@H]2CCCNC2=O)ccc1O ZINC000050397200 527459070 /nfs/dbraw/zinc/45/90/70/527459070.db2.gz RTTAXFQVXFXNAU-VIFPVBQESA-N 0 0 285.325 -0.469 10 0 CBAERN Nc1n[nH]cc1S(=O)(=O)NCCN1CCCCC1 ZINC000049574479 527540505 /nfs/dbraw/zinc/54/05/05/527540505.db2.gz HKGFKBGDNOUBME-UHFFFAOYSA-N 0 0 273.362 -0.244 10 0 CBAERN Nc1ncc(S(=O)(=O)NCc2nccs2)cn1 ZINC000050672747 527565555 /nfs/dbraw/zinc/56/55/55/527565555.db2.gz ZTSIKNYVKLRBIG-UHFFFAOYSA-N 0 0 271.327 -0.006 10 0 CBAERN Cn1ncc2c1nc(CN1CCN(C)CC1)nc2N ZINC000063077698 527582293 /nfs/dbraw/zinc/58/22/93/527582293.db2.gz DEBPSZYECPJZIH-UHFFFAOYSA-N 0 0 261.333 -0.307 10 0 CBAERN Nc1snnc1Cn1nc2n(c1=O)CCCC2 ZINC000061817803 527583183 /nfs/dbraw/zinc/58/31/83/527583183.db2.gz ZZRHCQWCWMIZEC-UHFFFAOYSA-N 0 0 252.303 -0.137 10 0 CBAERN Cn1nccc1CNS(=O)(=O)c1ccc(N)nc1 ZINC000070069888 527610397 /nfs/dbraw/zinc/61/03/97/527610397.db2.gz QXSRXSOFZNNOJG-UHFFFAOYSA-N 0 0 267.314 -0.124 10 0 CBAERN O=C([O-])[C@@H](CO)NC(=O)NCC[NH+]1CCCCC1 ZINC000049575758 527646869 /nfs/dbraw/zinc/64/68/69/527646869.db2.gz PLPKVBYMEFAASV-SECBINFHSA-N 0 0 259.306 -0.783 10 0 CBAERN COC[C@@H](C)S(=O)(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000174001803 536558951 /nfs/dbraw/zinc/55/89/51/536558951.db2.gz QDLJHWRDQOCVEY-NEPJUHHUSA-N 0 0 292.401 -0.242 10 0 CBAERN Cn1nnc(Cn2nc(N)nc2Br)n1 ZINC000236166426 567892813 /nfs/dbraw/zinc/89/28/13/567892813.db2.gz KKEGNWRYGZJIFA-UHFFFAOYSA-N 0 0 259.071 -0.805 10 0 CBAERN C[C@H](O)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000040439600 571761348 /nfs/dbraw/zinc/76/13/48/571761348.db2.gz NYQBYASWHVRESG-LSJOCFKGSA-N 0 0 266.297 -0.493 10 0 endogenous,in-vitro CBAERN CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027335 574414986 /nfs/dbraw/zinc/41/49/86/574414986.db2.gz QNBYCZTZNOVDMI-SFGNSQDASA-N 0 0 268.317 -0.105 10 0 endogenous,in-vitro CBAERN Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@H](O)[C@@H]1O ZINC000027732155 581100382 /nfs/dbraw/zinc/10/03/82/581100382.db2.gz NAWIFPQLACUTSO-RSPGNHOKSA-N 0 0 267.220 -0.530 10 0 CBAERN O=C(C[C@H]1CS(=O)(=O)CCN1)NC1CCCC1 ZINC000124877848 582120156 /nfs/dbraw/zinc/12/01/56/582120156.db2.gz BRGXVVPEKRAFRF-JTQLQIEISA-N 0 0 260.359 -0.178 10 0 CBAERN O=C(C[C@@H]1CS(=O)(=O)CCN1)N1CCCCC1 ZINC000124901047 582120319 /nfs/dbraw/zinc/12/03/19/582120319.db2.gz ATVOUWVFXZURPB-SNVBAGLBSA-N 0 0 260.359 -0.224 10 0 CBAERN CN(CC(F)(F)F)C(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000124970963 582120588 /nfs/dbraw/zinc/12/05/88/582120588.db2.gz IBNMYGMDYUKUIO-SSDOTTSWSA-N 0 0 288.291 -0.216 10 0 CBAERN O=C(C[C@H]1CS(=O)(=O)CCN1)NCCC1CC1 ZINC000125127886 582120735 /nfs/dbraw/zinc/12/07/35/582120735.db2.gz YMPUVQMSXSPYBJ-JTQLQIEISA-N 0 0 260.359 -0.321 10 0 CBAERN COC(=O)[C@H]1CN(S(=O)(=O)NC(C)C)C[C@H]1C ZINC000129135309 582122811 /nfs/dbraw/zinc/12/28/11/582122811.db2.gz BKGUNGHZIOLTPT-BDAKNGLRSA-N 0 0 264.347 -0.030 10 0 CBAERN C[C@@H]1CN(Cn2nc3cnccn3c2=O)C[C@@H](C)O1 ZINC000130678756 582123371 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VXWVQKZSKWNFBB-UHFFFAOYSA-N 0 0 276.387 -0.009 10 0 CBAERN COC(=O)[C@H](CO)NS(=O)(=O)CCCC(F)(F)F ZINC000213761278 536691658 /nfs/dbraw/zinc/69/16/58/536691658.db2.gz FLKVVWSNDJZGFN-LURJTMIESA-N 0 0 293.263 -0.218 10 0 CBAERN CO[C@@H](C)CS(=O)(=O)N1CC(NC(=O)C2CCC2)C1 ZINC000195460870 536880010 /nfs/dbraw/zinc/88/00/10/536880010.db2.gz TVBKBILWBXJIQI-VIFPVBQESA-N 0 0 290.385 -0.048 10 0 CBAERN C[C@@H]1C[C@H](O)[C@@]2(O)[C@]13CC(=O)[C@](C)(O)[C@]2(C)COC(=O)C3 ZINC000006031391 560204605 /nfs/dbraw/zinc/20/46/05/560204605.db2.gz NOHXYGXFTACADH-GLZQMYTPSA-N 0 0 298.335 -0.218 10 0 in-vitro CBAERN [NH3+][C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000013538219 571703620 /nfs/dbraw/zinc/70/36/20/571703620.db2.gz PPQRSMGDOHLTBE-NXEZZACHSA-N 0 0 252.270 -0.882 10 0 endogenous,in-man CBAERN [NH3+][C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000013538216 571703677 /nfs/dbraw/zinc/70/36/77/571703677.db2.gz PPQRSMGDOHLTBE-VHSXEESVSA-N 0 0 252.270 -0.882 10 0 endogenous,in-man CBAERN 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571763655 /nfs/dbraw/zinc/76/36/55/571763655.db2.gz KYOLCXJAAOGMSB-UTUOFQBUSA-N 0 0 294.307 -0.773 10 0 endogenous,in-vitro CBAERN O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040486975 571763791 /nfs/dbraw/zinc/76/37/91/571763791.db2.gz KYOLCXJAAOGMSB-WOPDTQHZSA-N 0 0 294.307 -0.773 10 0 endogenous,in-vitro CBAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027836 574415147 /nfs/dbraw/zinc/41/51/47/574415147.db2.gz QNBYCZTZNOVDMI-FXBDTBDDSA-N 0 0 268.317 -0.105 10 0 endogenous,in-vitro CBAERN CC(C)S(=O)(=O)CCN1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000122204936 582118566 /nfs/dbraw/zinc/11/85/66/582118566.db2.gz JMGPUOCLUUUCAW-NXEZZACHSA-N 0 0 278.374 -0.616 10 0 CBAERN CN1N=C(C(=O)N2CC[C@H](CCO)C2)CCC1=O ZINC000123102108 582119088 /nfs/dbraw/zinc/11/90/88/582119088.db2.gz FAZWXSTYTASSFR-SECBINFHSA-N 0 0 253.302 -0.175 10 0 CBAERN C[C@@H]1CN(C(=O)C[C@@H]2CS(=O)(=O)CCN2)C[C@H](C)O1 ZINC000124880111 582120160 /nfs/dbraw/zinc/12/01/60/582120160.db2.gz WLSXXPRXCJWJKG-OUAUKWLOSA-N 0 0 290.385 -0.601 10 0 CBAERN C[C@H](NC(=O)C[C@H]1CS(=O)(=O)CCN1)C1CC1 ZINC000124940241 582120410 /nfs/dbraw/zinc/12/04/10/582120410.db2.gz BPJUCQACJQBUIA-WPRPVWTQSA-N 0 0 260.359 -0.322 10 0 CBAERN CC(C)CCNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000124888588 582120451 /nfs/dbraw/zinc/12/04/51/582120451.db2.gz ILQVZBOUEHVULO-SNVBAGLBSA-N 0 0 262.375 -0.075 10 0 CBAERN C[C@H]1CCN(C(=O)C[C@@H]2CS(=O)(=O)CCN2)C1 ZINC000125008455 582120575 /nfs/dbraw/zinc/12/05/75/582120575.db2.gz JHIMPZLEUXFAEX-VHSXEESVSA-N 0 0 260.359 -0.369 10 0 CBAERN C[C@@H]1CCCN1C(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000124983327 582120583 /nfs/dbraw/zinc/12/05/83/582120583.db2.gz AVLLNLIVPMNZQN-NXEZZACHSA-N 0 0 260.359 -0.226 10 0 CBAERN C[C@H]1CN(C(=O)C[C@@H]2CS(=O)(=O)CCN2)C[C@H]1C ZINC000125141803 582120732 /nfs/dbraw/zinc/12/07/32/582120732.db2.gz NABJHABCHGJXCX-OUAUKWLOSA-N 0 0 274.386 -0.123 10 0 CBAERN O=C(C[C@@H]1CS(=O)(=O)CCN1)N[C@@H]1CC=CCC1 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CNc1cc(S(=O)(=O)N(C)C[C@H](O)COC)ccn1 ZINC000050678030 522570998 /nfs/dbraw/zinc/57/09/98/522570998.db2.gz ZYCSCYQKOFXPRU-VIFPVBQESA-N 0 0 289.357 -0.249 10 0 CBAERN CNc1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)cn1 ZINC000050656778 522634872 /nfs/dbraw/zinc/63/48/72/522634872.db2.gz KPJXNDJTFHLWLN-LURJTMIESA-N 0 0 258.303 -0.725 10 0 CBAERN CNc1ncc(S(=O)(=O)NCCCOC)cn1 ZINC000050651018 522703174 /nfs/dbraw/zinc/70/31/74/522703174.db2.gz RWROPZRHZGWGBZ-UHFFFAOYSA-N 0 0 260.319 -0.167 10 0 CBAERN COC(=O)[C@@H](C)NC[C@@H](O)COCCOC(C)C ZINC000049359430 523547542 /nfs/dbraw/zinc/54/75/42/523547542.db2.gz MLIFDESNGRJSCH-GHMZBOCLSA-N 0 0 263.334 -0.060 10 0 CBAERN COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(O)c(N)c1 ZINC000049351700 523550775 /nfs/dbraw/zinc/55/07/75/523550775.db2.gz PTYCFPVFZWMVOY-ZCFIWIBFSA-N 0 0 274.298 -0.186 10 0 CBAERN COC(=O)[C@H](C)NS(=O)(=O)c1ccc(O)c(N)c1 ZINC000049351696 523885432 /nfs/dbraw/zinc/88/54/32/523885432.db2.gz PTYCFPVFZWMVOY-LURJTMIESA-N 0 0 274.298 -0.186 10 0 CBAERN CN1CCN(S(=O)(=O)c2cccnc2N)CC1 ZINC000050637194 523916816 /nfs/dbraw/zinc/91/68/16/523916816.db2.gz UZZYDZQXAIZAFW-UHFFFAOYSA-N 0 0 256.331 -0.400 10 0 CBAERN CC[C@H](C)N1CCN(C(=O)C(=O)NCC(N)=S)CC1 ZINC000055080347 523947981 /nfs/dbraw/zinc/94/79/81/523947981.db2.gz STJSIKVSIPKXHW-VIFPVBQESA-N 0 0 286.401 -0.669 10 0 CBAERN COC(=O)[C@H]1CCCN1C(=O)Cn1ccc(N)n1 ZINC000050466270 523952494 /nfs/dbraw/zinc/95/24/94/523952494.db2.gz SLWWNUCREXZIJC-MRVPVSSYSA-N 0 0 252.274 -0.371 10 0 CBAERN C[N@@H+]1CC[C@H](Cn2c(=O)[nH]nc2SCC(=O)[O-])C1 ZINC000061591780 523982293 /nfs/dbraw/zinc/98/22/93/523982293.db2.gz UGJOZVYPTGFKOT-ZETCQYMHSA-N 0 0 272.330 -0.300 10 0 CBAERN CN1CC[C@H](NS(=O)(=O)c2ccc(N)nc2)C1 ZINC000050673596 523988525 /nfs/dbraw/zinc/98/85/25/523988525.db2.gz FYCLSIRFAVXDGO-QMMMGPOBSA-N 0 0 256.331 -0.354 10 0 CBAERN CNC(=O)CNc1nc(Cl)nc(-n2cncn2)n1 ZINC000061537222 524074821 /nfs/dbraw/zinc/07/48/21/524074821.db2.gz ZHNWGBONYIZFGG-UHFFFAOYSA-N 0 0 268.668 -0.736 10 0 CBAERN CNC(=O)[C@H](CC(C)C)NC(=O)c1nc(N)n[nH]1 ZINC000055165179 524101824 /nfs/dbraw/zinc/10/18/24/524101824.db2.gz YHGSEGZMVZEIDO-LURJTMIESA-N 0 0 254.294 -0.723 10 0 CBAERN C[C@H](CN1CCOCC1)N1C[C@@H](C(=O)[O-])CC1=O ZINC000049503555 524352880 /nfs/dbraw/zinc/35/28/80/524352880.db2.gz MYRWJSMDNGZBEM-ZJUUUORDSA-N 0 0 256.302 -0.360 10 0 CBAERN C[C@H](CNC(=O)COCC(=O)[O-])C[NH+]1CCCC1 ZINC000062070507 524384238 /nfs/dbraw/zinc/38/42/38/524384238.db2.gz YRXZIOLEQUAEHR-SNVBAGLBSA-N 0 0 258.318 -0.064 10 0 CBAERN C[C@H](Cc1ccsc1)NC(=O)[C@H](N)CC(N)=O ZINC000049185113 524759185 /nfs/dbraw/zinc/75/91/85/524759185.db2.gz UUKTVCQUPNYDCU-VXNVDRBHSA-N 0 0 255.343 -0.002 10 0 CBAERN COc1ccc(S(=O)(=O)N2CC(O)C2)cc1C(N)=O ZINC000062809609 525016912 /nfs/dbraw/zinc/01/69/12/525016912.db2.gz PSBCBDBSRHRZTQ-UHFFFAOYSA-N 0 0 286.309 -0.841 10 0 CBAERN CS(=O)(=O)CCS(=O)(=O)N1CCCC[C@@H]1CCO ZINC000063143404 525127087 /nfs/dbraw/zinc/12/70/87/525127087.db2.gz PFFJNTWEAWAUFO-SNVBAGLBSA-N 0 0 299.414 -0.402 10 0 CBAERN CS(=O)(=O)N1CCC(C(=O)Nc2ncc[nH]2)CC1 ZINC000070155934 525159802 /nfs/dbraw/zinc/15/98/02/525159802.db2.gz VRADJYCOBSETIM-UHFFFAOYSA-N 0 0 272.330 -0.558 10 0 CBAERN Cc1cc([N-]S(=O)(=O)CCN2CC[NH2+]CC2)on1 ZINC000049632291 525284611 /nfs/dbraw/zinc/28/46/11/525284611.db2.gz UOXTVLOLCYRHLR-UHFFFAOYSA-N 0 0 274.346 -0.370 10 0 CBAERN C[C@@H](O)CN(C)c1cc(N)cc(S(N)(=O)=O)c1 ZINC000051819860 525784391 /nfs/dbraw/zinc/78/43/91/525784391.db2.gz FFZDKLOMRMBBOE-SSDOTTSWSA-N 0 0 259.331 -0.267 10 0 CBAERN CC(C)CCS(=O)(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000375215945 534897202 /nfs/dbraw/zinc/89/72/02/534897202.db2.gz RHDIYDKSFRMFIU-LLVKDONJSA-N 0 0 278.374 -0.326 10 0 CBAERN O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)CCC1CC[NH2+]CC1 ZINC000050948802 526290202 /nfs/dbraw/zinc/29/02/02/526290202.db2.gz KTGCNPXIZMHVFM-QWRGUYRKSA-N 0 0 270.329 -0.187 10 0 CBAERN Cc1nnc(CN2CCC[N@H+](CC(=O)[O-])CC2)n1C ZINC000061146209 526336871 /nfs/dbraw/zinc/33/68/71/526336871.db2.gz GVUQFVPYEQLYPH-UHFFFAOYSA-N 0 0 267.333 -0.284 10 0 CBAERN O=C(CCNC(=O)[C@H]1CC(F)(F)CN1)N1CCOCC1 ZINC000262980019 526502838 /nfs/dbraw/zinc/50/28/38/526502838.db2.gz MPINHSRLKUZYFW-SECBINFHSA-N 0 0 291.298 -0.651 10 0 CBAERN O=C1CN(c2nc(Cl)nc(-n3cncn3)n2)CCN1 ZINC000061535683 527006848 /nfs/dbraw/zinc/00/68/48/527006848.db2.gz AOOLVBWKFCXGLP-UHFFFAOYSA-N 0 0 280.679 -0.958 10 0 CBAERN Cn1c(=O)[nH]nc1SCC[C@@H]([NH2+]C1CC1)C(=O)[O-] ZINC000062604591 527020426 /nfs/dbraw/zinc/02/04/26/527020426.db2.gz DPNDUMPYQYUJQZ-SSDOTTSWSA-N 0 0 272.330 -0.204 10 0 CBAERN Cn1c(N)c(N[C@H]2CCCC[C@@H]2O)c(=O)[nH]c1=O ZINC000052005867 527074268 /nfs/dbraw/zinc/07/42/68/527074268.db2.gz WMLRFBVOTLTYRQ-BQBZGAKWSA-N 0 0 254.290 -0.629 10 0 CBAERN [NH3+]C[C@H](C(=O)N[C@H](CCO)C(=O)[O-])c1ccccc1 ZINC000061612585 527224293 /nfs/dbraw/zinc/22/42/93/527224293.db2.gz IQGRDKJXVKKZLA-WDEREUQCSA-N 0 0 266.297 -0.319 10 0 CBAERN Nc1c[nH]nc1C(=O)N1CCC[C@@H]1C(=O)NC1CC1 ZINC000062811394 527438706 /nfs/dbraw/zinc/43/87/06/527438706.db2.gz VNVUTVGFYNLPSE-SECBINFHSA-N 0 0 263.301 -0.125 10 0 CBAERN Nc1cc(S(=O)(=O)NCC(=O)NC2CC2)ccn1 ZINC000050657992 527458953 /nfs/dbraw/zinc/45/89/53/527458953.db2.gz AYTWBJDEXHYQFD-UHFFFAOYSA-N 0 0 270.314 -0.779 10 0 CBAERN Nc1ccc(C(=O)NCCN2CCOCC2)nn1 ZINC000050699501 527470211 /nfs/dbraw/zinc/47/02/11/527470211.db2.gz XLESJIGZZRZWBX-UHFFFAOYSA-N 0 0 251.290 -0.879 10 0 CBAERN Nc1n[nH]c(C(=O)N2CCC[C@H]2C(=O)NC2CC2)n1 ZINC000055167445 527542521 /nfs/dbraw/zinc/54/25/21/527542521.db2.gz GLJXZHUENGAZCC-ZETCQYMHSA-N 0 0 264.289 -0.730 10 0 CBAERN Nc1nc2sccn2c1S(=O)(=O)N1CC[C@H](O)C1 ZINC000061713788 527562777 /nfs/dbraw/zinc/56/27/77/527562777.db2.gz SODKZWSOCPMTRM-LURJTMIESA-N 0 0 288.354 -0.267 10 0 CBAERN Nc1ncc(S(=O)(=O)NC2CCOCC2)cn1 ZINC000050659061 527565265 /nfs/dbraw/zinc/56/52/65/527565265.db2.gz KCXOSDBLTDNDDV-UHFFFAOYSA-N 0 0 258.303 -0.484 10 0 CBAERN Nc1ncc(S(=O)(=O)N2CCC(CO)CC2)cn1 ZINC000050631211 527566037 /nfs/dbraw/zinc/56/60/37/527566037.db2.gz ZGOMHSFILPQGJO-UHFFFAOYSA-N 0 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CN1CCO[C@@H](CNC(=O)CNCC(F)(F)F)C1 ZINC000078596147 177357822 /nfs/dbraw/zinc/35/78/22/177357822.db2.gz MUXQCLFPAOJDLD-QMMMGPOBSA-N 0 0 269.267 -0.415 10 0 CBAERN CO[C@H]1C[C@@H](CO)N(C(=O)Cc2cnn(C)c2)C1 ZINC000345516852 225539979 /nfs/dbraw/zinc/53/99/79/225539979.db2.gz XBLGJQCXLXXHCZ-QWRGUYRKSA-N 0 0 253.302 -0.429 10 0 CBAERN C[C@H]1OCC[C@@H]1NC(=O)CS(=O)(=O)N(C)C ZINC000355853806 228022658 /nfs/dbraw/zinc/02/26/58/228022658.db2.gz OXJNAADIXZPCQQ-SFYZADRCSA-N 0 0 250.320 -0.829 10 0 CBAERN CCn1cc(NC(=O)[C@@H]2COCCN2)ccc1=O ZINC000088370126 544432997 /nfs/dbraw/zinc/43/29/97/544432997.db2.gz JBFXHXNJASXRGF-JTQLQIEISA-N 0 0 251.286 -0.205 10 0 CBAERN CNC(=O)Cn1cc(N)cc(Br)c1=O ZINC000087606914 544433325 /nfs/dbraw/zinc/43/33/25/544433325.db2.gz FRZSFHINKMGBMO-UHFFFAOYSA-N 0 0 260.091 -0.061 10 0 CBAERN NC(=O)c1cc(NC(=O)[C@H]2COCCN2)ccc1F ZINC000088358684 544433445 /nfs/dbraw/zinc/43/34/45/544433445.db2.gz XYUDFJWVEBQWQR-SNVBAGLBSA-N 0 0 267.260 -0.149 10 0 CBAERN 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CBAERN CNc1cc(S(=O)(=O)N2CC[C@H](O)C2)ccn1 ZINC000061713866 522573312 /nfs/dbraw/zinc/57/33/12/522573312.db2.gz FJISGAWIFRQDAN-QMMMGPOBSA-N 0 0 257.315 -0.121 10 0 CBAERN C[N@H+](CC1(C(=O)[O-])CCOCC1)[C@H]1CCS(=O)(=O)C1 ZINC000052198638 522593317 /nfs/dbraw/zinc/59/33/17/522593317.db2.gz JLBRZEWCLJGOOY-JTQLQIEISA-N 0 0 291.369 -0.013 10 0 CBAERN CCc1n[nH]c(C(=O)N[C@@H]2CCCNC2=O)c1N ZINC000050397121 523668401 /nfs/dbraw/zinc/66/84/01/523668401.db2.gz NVOMGCMUWKFTJZ-SSDOTTSWSA-N 0 0 251.290 -0.437 10 0 CBAERN CCc1n[nH]c(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1N ZINC000050307681 523669236 /nfs/dbraw/zinc/66/92/36/523669236.db2.gz BOKLSFHJJOQXHG-ZETCQYMHSA-N 0 0 286.357 -0.281 10 0 CBAERN COC(=O)[C@H](C)NC(=O)CN(C)c1ncccn1 ZINC000049496787 523881067 /nfs/dbraw/zinc/88/10/67/523881067.db2.gz ORWXJCOOWIDFPH-QMMMGPOBSA-N 0 0 252.274 -0.410 10 0 CBAERN CN1CCN(CCOc2cccc(N)c2)C(=O)C1=O ZINC000061797497 523904880 /nfs/dbraw/zinc/90/48/80/523904880.db2.gz ZPMPHRIWXNORJS-UHFFFAOYSA-N 0 0 263.297 -0.052 10 0 CBAERN CNC(=O)CNS(=O)(=O)c1cccnc1NC ZINC000050654652 524074734 /nfs/dbraw/zinc/07/47/34/524074734.db2.gz JJLNPVJGWZVFHV-UHFFFAOYSA-N 0 0 258.303 -0.852 10 0 CBAERN CNC(=O)NC(=O)[C@H](C)[N@@H+](CC(=O)[O-])CC(C)C ZINC000062742893 524077963 /nfs/dbraw/zinc/07/79/63/524077963.db2.gz RFSHQKWVRPZGKU-QMMMGPOBSA-N 0 0 259.306 -0.127 10 0 CBAERN COc1nc(Cl)nc(N2CCC[C@@H]2C(N)=O)n1 ZINC000061514707 524969192 /nfs/dbraw/zinc/96/91/92/524969192.db2.gz OWXABPZHRUJTDR-RXMQYKEDSA-N 0 0 257.681 -0.012 10 0 CBAERN Cc1cc(N)ccc1S(=O)(=O)NCCOCCO ZINC000052925073 525038912 /nfs/dbraw/zinc/03/89/12/525038912.db2.gz WXCFQZJTQFPIEL-UHFFFAOYSA-N 0 0 274.342 -0.136 10 0 CBAERN CS(=O)(=O)CCNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000262964381 525124860 /nfs/dbraw/zinc/12/48/60/525124860.db2.gz LCOHFHNBHJQLRE-LURJTMIESA-N 0 0 256.274 -0.856 10 0 CBAERN CS(=O)(=O)CC[C@@H](N)c1nc(CS(C)(=O)=O)no1 ZINC000052788374 525129456 /nfs/dbraw/zinc/12/94/56/525129456.db2.gz YUUSVRFBLVAMEZ-ZCFIWIBFSA-N 0 0 297.358 -0.951 10 0 CBAERN C[C@]1(NC(=O)Cc2csc(N)n2)CCS(=O)(=O)C1 ZINC000055271811 525290532 /nfs/dbraw/zinc/29/05/32/525290532.db2.gz MIJIPOYFGOLZQD-JTQLQIEISA-N 0 0 289.382 -0.039 10 0 CBAERN Cc1ccc(NN)c(C(=O)NCCNS(C)(=O)=O)c1 ZINC000053008443 525291218 /nfs/dbraw/zinc/29/12/18/525291218.db2.gz MNYRAOHGOHTZHJ-UHFFFAOYSA-N 0 0 286.357 -0.440 10 0 CBAERN C[C@@H](NS(=O)(=O)c1ccnc(N)c1)c1nncn1C ZINC000050662034 525583322 /nfs/dbraw/zinc/58/33/22/525583322.db2.gz YTNBCDGFQRAHMX-SSDOTTSWSA-N 0 0 282.329 -0.168 10 0 CBAERN CSCC[C@H](NC(=O)CN1CCC[NH2+]CC1)C(=O)[O-] ZINC000061273138 525587846 /nfs/dbraw/zinc/58/78/46/525587846.db2.gz VVQVRUSBNRGBHQ-JTQLQIEISA-N 0 0 289.401 -0.396 10 0 CBAERN C[C@@H](O)[C@H](NC(=O)[C@@H](C[NH3+])c1ccccc1)C(=O)[O-] ZINC000061612403 525858673 /nfs/dbraw/zinc/85/86/73/525858673.db2.gz LRDLSOVQCHDIEQ-MIMYLULJSA-N 0 0 266.297 -0.321 10 0 CBAERN C[C@H](C(=O)NC(N)=O)S(=O)(=O)c1ccncc1N ZINC000050472416 526023365 /nfs/dbraw/zinc/02/33/65/526023365.db2.gz QGGDZOUVAMITNV-RXMQYKEDSA-N 0 0 272.286 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284.293 -0.931 10 0 CBAERN Nc1ccc(S(=O)(=O)NC[C@H]2COCCO2)cn1 ZINC000050662646 527499281 /nfs/dbraw/zinc/49/92/81/527499281.db2.gz SPTAOSSITGBYJQ-QMMMGPOBSA-N 0 0 273.314 -0.643 10 0 CBAERN Nc1ccc(S(=O)(=O)NCc2cn[nH]c2)cn1 ZINC000050677461 527499500 /nfs/dbraw/zinc/49/95/00/527499500.db2.gz BSONJOWIILFPFM-UHFFFAOYSA-N 0 0 253.287 -0.135 10 0 CBAERN Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cn1 ZINC000050632311 527500024 /nfs/dbraw/zinc/50/00/24/527500024.db2.gz UWZSJIJLRYXBRL-ZETCQYMHSA-N 0 0 291.354 -0.871 10 0 CBAERN Nc1ccn(CC(=O)NC2CCS(=O)(=O)CC2)n1 ZINC000050466503 527532050 /nfs/dbraw/zinc/53/20/50/527532050.db2.gz DLYXJOFWZNYVJG-UHFFFAOYSA-N 0 0 272.330 -0.841 10 0 CBAERN Nc1ccnc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000050693823 527532822 /nfs/dbraw/zinc/53/28/22/527532822.db2.gz ZIBXYPFTRMNBBB-QMMMGPOBSA-N 0 0 255.299 -0.419 10 0 CBAERN Nc1cnn(CCSc2nc(N)cc(=O)[nH]2)c1 ZINC000050615282 527538445 /nfs/dbraw/zinc/53/84/45/527538445.db2.gz XXRGYHSZSXAJRK-UHFFFAOYSA-N 0 0 252.303 -0.077 10 0 CBAERN Nc1ncc(S(=O)(=O)NCCc2cccnc2)cn1 ZINC000050660519 527566160 /nfs/dbraw/zinc/56/61/60/527566160.db2.gz JKJOQJGIOVUZGF-UHFFFAOYSA-N 0 0 279.325 -0.025 10 0 CBAERN Nc1ncc(S(=O)(=O)NCc2ccncc2)cn1 ZINC000050635185 527566260 /nfs/dbraw/zinc/56/62/60/527566260.db2.gz NHSSHRXJEOKFFX-UHFFFAOYSA-N 0 0 265.298 -0.068 10 0 CBAERN O=C([O-])C[NH+]1CCN(CCCn2ccnc2)CC1 ZINC000049328774 527610883 /nfs/dbraw/zinc/61/08/83/527610883.db2.gz TULBCIOUZYUVJN-UHFFFAOYSA-N 0 0 252.318 -0.025 10 0 CBAERN CC1CCN(C(=O)C(=O)N2C[C@@H]3OCCN(C)[C@H]3C2)CC1 ZINC000356898773 528214623 /nfs/dbraw/zinc/21/46/23/528214623.db2.gz XNJQMSAXSURASI-STQMWFEESA-N 0 0 295.383 -0.214 10 0 CBAERN CCCCOC[C@@H](O)CN1CCS(=O)(=O)CC1 ZINC000193247390 528617940 /nfs/dbraw/zinc/61/79/40/528617940.db2.gz YXPOTYPFMPOOLY-NSHDSACASA-N 0 0 265.375 -0.106 10 0 CBAERN CCCCOC[C@@H](O)CN1CCN(S(C)(=O)=O)CC1 ZINC000193250276 528618333 /nfs/dbraw/zinc/61/83/33/528618333.db2.gz YJDITJWPQXFABG-LBPRGKRZSA-N 0 0 294.417 -0.259 10 0 CBAERN COC(=O)[C@]1(C)CCN(C(=O)[C@H]2C[C@H](O)CN2C(C)=O)C1 ZINC000356413190 536835617 /nfs/dbraw/zinc/83/56/17/536835617.db2.gz GLHHDHXDZMJGEO-MISXGVKJSA-N 0 0 298.339 -0.620 10 0 CBAERN CN(C)S(=O)(=O)CCn1cc(Cl)c(N)n1 ZINC000393742237 570277141 /nfs/dbraw/zinc/27/71/41/570277141.db2.gz YDOMMZXLKXFAMU-UHFFFAOYSA-N 0 0 252.727 -0.160 10 0 CBAERN [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000033994789 571748691 /nfs/dbraw/zinc/74/86/91/571748691.db2.gz ROHDXJUFQVRDAV-VHSXEESVSA-N 0 0 252.270 -0.882 10 0 endogenous,in-man CBAERN [NH3+][C@@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000034290103 571751028 /nfs/dbraw/zinc/75/10/28/571751028.db2.gz LZLREEUGSYITMX-CMPLNLGQSA-N 0 0 291.307 -0.401 10 0 endogenous,in-man CBAERN Cn1cc(Cn2nc(N)nc2Br)nn1 ZINC000236093278 570237827 /nfs/dbraw/zinc/23/78/27/570237827.db2.gz QSJOHFQMAWYWAB-UHFFFAOYSA-N 0 0 258.083 -0.200 10 0 CBAERN [NH3+][C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000032839163 571745295 /nfs/dbraw/zinc/74/52/95/571745295.db2.gz WJSNJMXOBDSZDL-SDDRHHMPSA-N 0 0 278.308 -0.397 10 0 endogenous,in-man CBAERN NC(=O)CC[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000040478997 571763073 /nfs/dbraw/zinc/76/30/73/571763073.db2.gz KLAONOISLHWJEE-WDEREUQCSA-N 0 0 293.323 -0.609 10 0 endogenous,in-man CBAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000040487027 571763660 /nfs/dbraw/zinc/76/36/60/571763660.db2.gz QNBYCZTZNOVDMI-FKTZTGRPSA-N 0 0 268.317 -0.105 10 0 endogenous,in-man CBAERN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000095617808 571796742 /nfs/dbraw/zinc/79/67/42/571796742.db2.gz FTWOPDCJCRFTHX-QJPTWQEYSA-N 0 0 294.307 -0.692 10 0 endogenous,in-man CBAERN CSCC[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000040471033 574414719 /nfs/dbraw/zinc/41/47/19/574414719.db2.gz KAKJTZWHIUWTTD-LYFYHCNISA-N 0 0 250.320 -0.983 10 0 endogenous,in-vitro CBAERN CSCC[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040471284 574414770 /nfs/dbraw/zinc/41/47/70/574414770.db2.gz XTTZAXBOUXWPAU-BIIVOSGPSA-N 0 0 262.331 -0.968 10 0 endogenous,in-man CBAERN CCOc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000014963209 582110512 /nfs/dbraw/zinc/11/05/12/582110512.db2.gz AQRYUWBBKDNOHV-PRJMDXOYSA-N 0 0 295.299 -0.552 10 0 CBAERN C[C@H](OC(=O)Cn1c2ccccc2ncc1=O)C(N)=O ZINC000023702652 582111275 /nfs/dbraw/zinc/11/12/75/582111275.db2.gz ZHFMYJADCKRDKR-QMMMGPOBSA-N 0 0 275.264 -0.187 10 0 CBAERN O=C1CCCN1C[C@H](O)CN1CCC2(C1)OCCO2 ZINC000119697920 582117663 /nfs/dbraw/zinc/11/76/63/582117663.db2.gz LCMXNWJJWRFBQV-LLVKDONJSA-N 0 0 270.329 -0.582 10 0 CBAERN CCN1C(=O)CN(CN2CCC[C@H](NC(C)=O)C2)C1=O ZINC000122134701 582118653 /nfs/dbraw/zinc/11/86/53/582118653.db2.gz KXKHZKMFLZEHRE-NSHDSACASA-N 0 0 282.344 -0.172 10 0 CBAERN CCN1C[C@H](COC(=O)[C@H]2CNC(=O)C2)CC1=O ZINC000124016558 582119623 /nfs/dbraw/zinc/11/96/23/582119623.db2.gz VOZWUCNBFAFYOK-RKDXNWHRSA-N 0 0 254.286 -0.466 10 0 CBAERN 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C[C@H](O)[C@H](NC(=O)[C@@H](C[NH3+])c1ccccc1)C(=O)[O-] ZINC000061612402 525844059 /nfs/dbraw/zinc/84/40/59/525844059.db2.gz LRDLSOVQCHDIEQ-LSJOCFKGSA-N 0 0 266.297 -0.321 10 0 CBAERN Cc1[nH]nc(N)c1C(=O)N[C@@H](C)CN1CCOCC1 ZINC000049503145 526525662 /nfs/dbraw/zinc/52/56/62/526525662.db2.gz LVQSQAZKSCSKCX-QMMMGPOBSA-N 0 0 267.333 -0.249 10 0 CBAERN COC(=O)CCN(C)S(=O)(=O)NC[C@H]1CCC[C@H]1O ZINC000249957727 536450413 /nfs/dbraw/zinc/45/04/13/536450413.db2.gz CJMJZOFPVTUZFE-NXEZZACHSA-N 0 0 294.373 -0.523 10 0 CBAERN Cc1nc(=O)[nH]c(C)c1CC(=O)N1CC[C@@H](O)C1 ZINC000061705842 526631042 /nfs/dbraw/zinc/63/10/42/526631042.db2.gz PLOACIJECFFGRS-SECBINFHSA-N 0 0 251.286 -0.478 10 0 CBAERN CC(=O)NCC(=O)N1CC(NC(=O)C2CCC2)C1 ZINC000188505445 526715671 /nfs/dbraw/zinc/71/56/71/526715671.db2.gz PBPMRSBXIZRKRR-UHFFFAOYSA-N 0 0 253.302 -0.750 10 0 CBAERN Cc1nc(CNC(=O)C(=O)NCC(N)=S)cs1 ZINC000049534682 526876540 /nfs/dbraw/zinc/87/65/40/526876540.db2.gz WQZIEDMOUTZHOT-UHFFFAOYSA-N 0 0 272.355 -0.530 10 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ZINC000100771065 574418522 /nfs/dbraw/zinc/41/85/22/574418522.db2.gz XTTZAXBOUXWPAU-BWZBUEFSSA-N 0 0 262.331 -0.968 10 0 endogenous,in-vitro CBAERN CS(=O)(=O)[C@H]1CSCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000122366030 582118583 /nfs/dbraw/zinc/11/85/83/582118583.db2.gz XNZRHJBJDIBTTK-APPZFPTMSA-N 0 0 292.382 -0.931 10 0 CBAERN COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCC(=O)NC2)C[C@@H]1C ZINC000122350539 582118585 /nfs/dbraw/zinc/11/85/85/582118585.db2.gz ZRGPZBQHXSVPNA-IVZWLZJFSA-N 0 0 268.313 -0.220 10 0 CBAERN [NH3+]Cc1cn(CC(=O)[N-]OCc2ccccc2)nn1 ZINC000123188451 582118996 /nfs/dbraw/zinc/11/89/96/582118996.db2.gz NAZBFBGAVZUXDC-UHFFFAOYSA-N 0 0 261.285 -0.015 10 0 CBAERN Cc1nc(C(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)no1 ZINC000123961537 582119638 /nfs/dbraw/zinc/11/96/38/582119638.db2.gz HVHJWMJSPIIGPR-RKDXNWHRSA-N 0 0 268.317 -0.095 10 0 CBAERN CN(C(=O)C[C@H]1CS(=O)(=O)CCN1)[C@@H]1CCSC1 ZINC000124926581 582120316 /nfs/dbraw/zinc/12/03/16/582120316.db2.gz QTGMGLXYUDLNBZ-VHSXEESVSA-N 0 0 292.426 -0.273 10 0 CBAERN O=C(C[C@H]1CS(=O)(=O)CCN1)NCC1CCC1 ZINC000124927222 582120350 /nfs/dbraw/zinc/12/03/50/582120350.db2.gz RUQBWXXRYODWRA-JTQLQIEISA-N 0 0 260.359 -0.321 10 0 CBAERN C[C@@H]1CN(C(=O)C[C@@H]2CS(=O)(=O)CCN2)[C@H](C)CO1 ZINC000124946222 582120427 /nfs/dbraw/zinc/12/04/27/582120427.db2.gz YNEDNUXCUGBAEU-GMTAPVOTSA-N 0 0 290.385 -0.601 10 0 CBAERN CC(C)[C@@H](C)NC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000124917268 582120452 /nfs/dbraw/zinc/12/04/52/582120452.db2.gz BYBLSWJNXPCXBK-ZJUUUORDSA-N 0 0 262.375 -0.076 10 0 CBAERN CSCCCNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125089454 582120591 /nfs/dbraw/zinc/12/05/91/582120591.db2.gz CKLAFQZTBWMSLR-SECBINFHSA-N 0 0 280.415 -0.368 10 0 CBAERN C[C@H]1CCN(C(=O)C[C@H]2CS(=O)(=O)CCN2)C1 ZINC000125008837 582120600 /nfs/dbraw/zinc/12/06/00/582120600.db2.gz JHIMPZLEUXFAEX-UWVGGRQHSA-N 0 0 260.359 -0.369 10 0 CBAERN CN(C[C@@H]1CCCO1)C(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125020233 582120601 /nfs/dbraw/zinc/12/06/01/582120601.db2.gz ILNCMFZIMRBVJR-MNOVXSKESA-N 0 0 290.385 -0.600 10 0 CBAERN O=C(C[C@H]1CS(=O)(=O)CCN1)NC[C@H]1CCCCO1 ZINC000125031780 582120604 /nfs/dbraw/zinc/12/06/04/582120604.db2.gz CXZJTQNPEHIYHG-WDEREUQCSA-N 0 0 290.385 -0.552 10 0 CBAERN COCCCN(C)C(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125069152 582120605 /nfs/dbraw/zinc/12/06/05/582120605.db2.gz CPOBGCJIBQVMFN-JTQLQIEISA-N 0 0 278.374 -0.742 10 0 CBAERN CN(C[C@H]1CCCO1)C(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125020423 582120607 /nfs/dbraw/zinc/12/06/07/582120607.db2.gz ILNCMFZIMRBVJR-GHMZBOCLSA-N 0 0 290.385 -0.600 10 0 CBAERN C[C@@H]1CSCCN1C(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125093749 582120727 /nfs/dbraw/zinc/12/07/27/582120727.db2.gz QVCNXCNTVLPUBO-NXEZZACHSA-N 0 0 292.426 -0.273 10 0 CBAERN C[C@H]1CSCCN1C(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125093961 582120747 /nfs/dbraw/zinc/12/07/47/582120747.db2.gz QVCNXCNTVLPUBO-VHSXEESVSA-N 0 0 292.426 -0.273 10 0 CBAERN C[C@@H](O)C1CCN(Cn2nc3cnccn3c2=O)CC1 ZINC000132995042 582124189 /nfs/dbraw/zinc/12/41/89/582124189.db2.gz YDHCQJKISBONHS-SNVBAGLBSA-N 0 0 277.328 -0.059 10 0 CBAERN O=C(OCCNc1cccnn1)[C@H]1CNC(=O)C1 ZINC000134015567 582124746 /nfs/dbraw/zinc/12/47/46/582124746.db2.gz DAIQGMYGYWPNPS-MRVPVSSYSA-N 0 0 250.258 -0.432 10 0 CBAERN CCN1CCO[C@H](CNS(=O)(=O)c2c[nH]nc2C)C1 ZINC000134701995 582125029 /nfs/dbraw/zinc/12/50/29/582125029.db2.gz VETCIZRYXPZQKK-SNVBAGLBSA-N 0 0 288.373 -0.283 10 0 CBAERN COC(=O)CNC(=O)[C@H](CO)NC(=O)OC(C)(C)C ZINC000137176153 582125985 /nfs/dbraw/zinc/12/59/85/582125985.db2.gz CXZSLNOXFKTDKT-ZETCQYMHSA-N 0 0 276.289 -0.839 10 0 CBAERN C[C@@H]1CN(C(=O)C[C@@H]2CS(=O)(=O)CCN2)CCS1 ZINC000137155399 582126039 /nfs/dbraw/zinc/12/60/39/582126039.db2.gz UWAFJYFPMYLZMJ-NXEZZACHSA-N 0 0 292.426 -0.273 10 0 CBAERN O=C([O-])c1cc(N2CC[NH2+]CC2)nc(N2CCOCC2)n1 ZINC000221256541 582128699 /nfs/dbraw/zinc/12/86/99/582128699.db2.gz GZVRDKNXSYIIDO-UHFFFAOYSA-N 0 0 293.327 -0.579 10 0 CBAERN CCNS(=O)(=O)CCNC(=O)[C@H]1CCCN1C ZINC000731834901 582154204 /nfs/dbraw/zinc/15/42/04/582154204.db2.gz HMZYLCBAUMXDRZ-SECBINFHSA-N 0 0 263.363 -0.864 10 0 CBAERN COC(CNc1cnn(CCOCCO)c1)OC ZINC000757126633 582305053 /nfs/dbraw/zinc/30/50/53/582305053.db2.gz AFZBPUASBSMCGA-UHFFFAOYSA-N 0 0 259.306 -0.077 10 0 CBAERN OCCOCCNc1cnn(CCOCCO)c1 ZINC000757137323 582305075 /nfs/dbraw/zinc/30/50/75/582305075.db2.gz ZGEUIESANCISGW-UHFFFAOYSA-N 0 0 259.306 -0.687 10 0 CBAERN O=C([O-])[C@@H]1CCN([C@H]2CCCC[NH2+]C2)S1(=O)=O ZINC000757138184 582305093 /nfs/dbraw/zinc/30/50/93/582305093.db2.gz APLOZSZOWHMZCW-IUCAKERBSA-N 0 0 262.331 -0.383 10 0 CBAERN O=S1(=O)CC[C@@]2(C1)NCC1(CCOCC1)CO2 ZINC000757138828 582305094 /nfs/dbraw/zinc/30/50/94/582305094.db2.gz DLZACENJKUIDJB-LLVKDONJSA-N 0 0 261.343 -0.082 10 0 CBAERN O=C([O-])[C@H]1CCCN([C@@H]2CCC[NH2+]C2)S1(=O)=O ZINC000757141579 582305123 /nfs/dbraw/zinc/30/51/23/582305123.db2.gz JQLKKUGKPNRFKI-RKDXNWHRSA-N 0 0 262.331 -0.383 10 0 CBAERN C[NH+]1CCC(N2CCC[C@H](C(=O)[O-])S2(=O)=O)CC1 ZINC000757138898 582305125 /nfs/dbraw/zinc/30/51/25/582305125.db2.gz 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NC(=O)[C@@]1(O)CCCN(C(=O)c2ccc(O)cc2O)C1 ZINC000383764709 336117672 /nfs/dbraw/zinc/11/76/72/336117672.db2.gz IHNJFJWRULVJRL-CYBMUJFWSA-N 0 0 280.280 -0.450 10 0 CBAERN NC(=O)[C@]1(O)CCCN(C(=O)c2ccc(O)cc2O)C1 ZINC000383764711 336117722 /nfs/dbraw/zinc/11/77/22/336117722.db2.gz IHNJFJWRULVJRL-ZDUSSCGKSA-N 0 0 280.280 -0.450 10 0 CBAERN C[C@@H]1[C@@H](O)CCC[N@@H+]1CC(=O)NC(=O)NC1CC1 ZINC000384847418 336132699 /nfs/dbraw/zinc/13/26/99/336132699.db2.gz AVDNFZWTLNTASF-SCZZXKLOSA-N 0 0 255.318 -0.180 10 0 CBAERN CC(C)[C@H](C[NH+](C)C)NC(=O)N[C@@H](CO)C(=O)[O-] ZINC000049230535 519814123 /nfs/dbraw/zinc/81/41/23/519814123.db2.gz HSHKVRPPOAIFJC-IUCAKERBSA-N 0 0 261.322 -0.683 10 0 CBAERN CSCC[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470652 574414674 /nfs/dbraw/zinc/41/46/74/574414674.db2.gz SQTUSSZUUTULQX-FXQIFTODSA-N 0 0 262.331 -0.887 10 0 endogenous,in-vitro CBAERN CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)[O-] ZINC000040479109 574414776 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CCOC(=O)[C@@H](C)NCC(=O)N1CCN(C)CC1 ZINC000049372603 521020900 /nfs/dbraw/zinc/02/09/00/521020900.db2.gz QBASLHBYSXWKBG-SNVBAGLBSA-N 0 0 257.334 -0.698 10 0 CBAERN CCOC(=O)[C@@H](C)NS(=O)(=O)[C@H](C)C(=O)OC ZINC000049499221 521025514 /nfs/dbraw/zinc/02/55/14/521025514.db2.gz NZWXUOZSHHCTPB-RNFRBKRXSA-N 0 0 267.303 -0.581 10 0 CBAERN CCN(C[C@@H](C)C(=O)[O-])C(=O)[C@H]1C[C@H](OC)C[NH2+]1 ZINC000061222092 521195702 /nfs/dbraw/zinc/19/57/02/521195702.db2.gz ZIZFHWFPVYIMOA-KXUCPTDWSA-N 0 0 258.318 -0.068 10 0 CBAERN CCOC(=O)[C@H](C)NS(=O)(=O)c1cn(C)nc1N ZINC000049369905 521209362 /nfs/dbraw/zinc/20/93/62/521209362.db2.gz PJUDBCDZCJCFLX-LURJTMIESA-N 0 0 276.318 -0.768 10 0 CBAERN CCOC(=O)[C@H](C)N[C@@H]1CC(=O)N(C2CC2)C1=O ZINC000049372167 521211567 /nfs/dbraw/zinc/21/15/67/521211567.db2.gz OWDVCKMSORBBDG-IONNQARKSA-N 0 0 254.286 -0.183 10 0 CBAERN CCC[C@]1(C(=O)N[C@H](CO)C(=O)[O-])CCC[NH2+]C1 ZINC000062858496 521300749 /nfs/dbraw/zinc/30/07/49/521300749.db2.gz UJUHKQKSVAKXBP-SKDRFNHKSA-N 0 0 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-0.971 10 0 CBAERN CNC(=O)NC(=O)[C@@H](C)[N@@H+](CC(=O)[O-])CC(C)C ZINC000062742894 524077737 /nfs/dbraw/zinc/07/77/37/524077737.db2.gz RFSHQKWVRPZGKU-MRVPVSSYSA-N 0 0 259.306 -0.127 10 0 CBAERN C[C@@H](O)[C@@H](NC(=O)N[C@H](C)CC[NH+](C)C)C(=O)[O-] ZINC000049561556 524159021 /nfs/dbraw/zinc/15/90/21/524159021.db2.gz XRWMVOMINPOGLQ-IWSPIJDZSA-N 0 0 261.322 -0.540 10 0 CBAERN C[C@H](CN1CCOCC1)n1c(N)cc(=O)[nH]c1=O ZINC000049509094 524362843 /nfs/dbraw/zinc/36/28/43/524362843.db2.gz NXCGEQOEIYNIPU-MRVPVSSYSA-N 0 0 254.290 -0.988 10 0 CBAERN C[C@@H](CN1CCOCC1)n1c(N)cc(=O)[nH]c1=O ZINC000049509092 524630187 /nfs/dbraw/zinc/63/01/87/524630187.db2.gz NXCGEQOEIYNIPU-QMMMGPOBSA-N 0 0 254.290 -0.988 10 0 CBAERN CS(=O)(=O)N1CC[NH+]([C@H]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000062756946 525176878 /nfs/dbraw/zinc/17/68/78/525176878.db2.gz GQMWWNGYKHNXJL-UWVGGRQHSA-N 0 0 276.358 -0.183 10 0 CBAERN Cc1cc([N-]S(=O)(=O)CCN2CC[NH2+]CC2)no1 ZINC000049632248 525284330 /nfs/dbraw/zinc/28/43/30/525284330.db2.gz ZPEFBCIQBJWVDD-UHFFFAOYSA-N 0 0 274.346 -0.370 10 0 CBAERN C[C@H](NS(=O)(=O)c1ccnc(N)c1)c1nncn1C ZINC000050662031 525512535 /nfs/dbraw/zinc/51/25/35/525512535.db2.gz YTNBCDGFQRAHMX-ZETCQYMHSA-N 0 0 282.329 -0.168 10 0 CBAERN C[C@@]1(NC(=O)Cc2csc(N)n2)CCS(=O)(=O)C1 ZINC000055271814 525867188 /nfs/dbraw/zinc/86/71/88/525867188.db2.gz MIJIPOYFGOLZQD-SNVBAGLBSA-N 0 0 289.382 -0.039 10 0 CBAERN C[C@@]1(NC(=O)c2ccc(N)nn2)CCS(=O)(=O)C1 ZINC000050709404 525871262 /nfs/dbraw/zinc/87/12/62/525871262.db2.gz BDXBOPMPDGIKOM-SNVBAGLBSA-N 0 0 270.314 -0.634 10 0 CBAERN C[C@H](C(=O)[O-])S(=O)(=O)N[C@@H](C)C[NH+]1CCCC1 ZINC000049159463 526182877 /nfs/dbraw/zinc/18/28/77/526182877.db2.gz OFDKYQVDGAZDDK-DTWKUNHWSA-N 0 0 264.347 -0.137 10 0 CBAERN O=C(CCN1CCSC1=O)N1CCNC(=O)CC1 ZINC000059884139 526492519 /nfs/dbraw/zinc/49/25/19/526492519.db2.gz HVAQVODCLNJEMK-UHFFFAOYSA-N 0 0 271.342 -0.106 10 0 CBAERN NC(=O)CN(CC(N)=O)Cc1cccc(C(N)=S)c1 ZINC000061807101 526880030 /nfs/dbraw/zinc/88/00/30/526880030.db2.gz LIPUCRZTYTYWJY-UHFFFAOYSA-N 0 0 280.353 -0.907 10 0 CBAERN NC(=O)CN(CC(N)=O)c1ccc2scnc2c1N ZINC000061807610 526880396 /nfs/dbraw/zinc/88/03/96/526880396.db2.gz BKZLUUIZCYNORN-UHFFFAOYSA-N 0 0 279.325 -0.345 10 0 CBAERN NC(=O)c1ccc(NC(=O)CN2CC[C@H](O)C2)cc1 ZINC000061708514 527060289 /nfs/dbraw/zinc/06/02/89/527060289.db2.gz KIDIUIXNASZCDQ-NSHDSACASA-N 0 0 263.297 -0.209 10 0 CBAERN O=S(=O)(C1CCS(=O)(=O)CC1)N1CC[C@H](CO)C1 ZINC000051885899 527163460 /nfs/dbraw/zinc/16/34/60/527163460.db2.gz ZXJBIPGJYXDQAR-VIFPVBQESA-N 0 0 297.398 -0.792 10 0 CBAERN Cn1cc(CNS(=O)(=O)c2cccnc2N)cn1 ZINC000050674106 527219456 /nfs/dbraw/zinc/21/94/56/527219456.db2.gz QKSMREKOLSJVHF-UHFFFAOYSA-N 0 0 267.314 -0.124 10 0 CBAERN Nc1ccc(Cl)c(C(=O)N(CCO)CCO)n1 ZINC000050705928 527483714 /nfs/dbraw/zinc/48/37/14/527483714.db2.gz GGQSKEYHIVMDOU-UHFFFAOYSA-N 0 0 259.693 -0.256 10 0 CBAERN Nc1ncccc1C(=O)N1CCS(=O)(=O)CC1 ZINC000050703607 527567245 /nfs/dbraw/zinc/56/72/45/527567245.db2.gz BUXNOHKDDSNCLJ-UHFFFAOYSA-N 0 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O=C(CCN1C(=O)CCC1=O)N1CC[C@H](CO)C1 ZINC000051885528 526476702 /nfs/dbraw/zinc/47/67/02/526476702.db2.gz DVVWLKOQNIAGMR-VIFPVBQESA-N 0 0 254.286 -0.634 10 0 CBAERN Cc1noc(CNS(=O)(=O)c2cccnc2N)n1 ZINC000050674698 526621976 /nfs/dbraw/zinc/62/19/76/526621976.db2.gz XHROIAYJPYHZKM-UHFFFAOYSA-N 0 0 269.286 -0.166 10 0 CBAERN O=C(NCc1nnc2n1CCC2)C1=NNC(=O)CC1 ZINC000069367685 526837101 /nfs/dbraw/zinc/83/71/01/526837101.db2.gz UKKVYSQLSPFVJW-UHFFFAOYSA-N 0 0 262.273 -0.894 10 0 CBAERN O=C(CN[C@H]1CCS(=O)(=O)C1)NC1CCOCC1 ZINC000062768342 526892757 /nfs/dbraw/zinc/89/27/57/526892757.db2.gz PEXPCJMASJFCSA-JTQLQIEISA-N 0 0 276.358 -0.942 10 0 CBAERN Cn1c(=O)[nH]nc1SC[C@@](C)([NH2+]C1CC1)C(=O)[O-] ZINC000061593572 527020778 /nfs/dbraw/zinc/02/07/78/527020778.db2.gz IUJMHPMRNLLTKC-SNVBAGLBSA-N 0 0 272.330 -0.204 10 0 CBAERN NC(=O)c1ccc(NC(=O)CN2CC[C@@H](O)C2)cc1 ZINC000061708515 527060149 /nfs/dbraw/zinc/06/01/49/527060149.db2.gz KIDIUIXNASZCDQ-LLVKDONJSA-N 0 0 263.297 -0.209 10 0 CBAERN NC(=S)CNC(=O)C(=O)Nc1nc2c(s1)CCC2 ZINC000049547907 527109159 /nfs/dbraw/zinc/10/91/59/527109159.db2.gz ILDGXZPWJZDZEC-UHFFFAOYSA-N 0 0 284.366 -0.027 10 0 CBAERN NC(=S)[C@H](C(=O)N(CCO)CCO)c1ccccc1 ZINC000061616280 527112411 /nfs/dbraw/zinc/11/24/11/527112411.db2.gz WEFHZTJHPXWTNX-LLVKDONJSA-N 0 0 282.365 -0.131 10 0 CBAERN [NH3+]C[C@H]1CCN(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)C1 ZINC000050250649 527239643 /nfs/dbraw/zinc/23/96/43/527239643.db2.gz FKKRGAAWNSUPEA-ZJUUUORDSA-N 0 0 291.373 -0.692 10 0 CBAERN O=S1(=O)CC[C@H](NCc2nncn2C2CC2)C1 ZINC000054498305 527312749 /nfs/dbraw/zinc/31/27/49/527312749.db2.gz KVAITRRYLYHGPI-QMMMGPOBSA-N 0 0 256.331 -0.110 10 0 CBAERN O=S1(=O)C[C@H](O)[C@H](Oc2ccc3c(c2)OC[C@@H]3O)C1 ZINC000062806047 527315853 /nfs/dbraw/zinc/31/58/53/527315853.db2.gz WTRGBNKOGMYDGD-JBLDHEPKSA-N 0 0 286.305 -0.351 10 0 CBAERN N[C@@H]1CCCCN1S(=O)(=O)C1CCS(=O)(=O)CC1 ZINC000050351438 527343069 /nfs/dbraw/zinc/34/30/69/527343069.db2.gz OAYAUCPGIIUKQI-JTQLQIEISA-N 0 0 296.414 -0.336 10 0 CBAERN O=C(NC1CC1)N1CCC2(CC1)NC(=O)NC2=O ZINC000060206190 527485835 /nfs/dbraw/zinc/48/58/35/527485835.db2.gz RSWIKKPLVGATQX-UHFFFAOYSA-N 0 0 252.274 -0.468 10 0 CBAERN Nc1ccnc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1 ZINC000050705236 527533101 /nfs/dbraw/zinc/53/31/01/527533101.db2.gz PIQPMXVABNTAJB-MRVPVSSYSA-N 0 0 269.326 -0.172 10 0 CBAERN Nc1n[nH]c(C(=O)N2CCN(CC(F)(F)F)CC2)n1 ZINC000055169258 527542776 /nfs/dbraw/zinc/54/27/76/527542776.db2.gz ODDBTTWTVLAFLU-UHFFFAOYSA-N 0 0 278.238 -0.293 10 0 CBAERN Nc1n[nH]c(C(=O)N(CCO)CC(F)(F)F)n1 ZINC000055168409 527543138 /nfs/dbraw/zinc/54/31/38/527543138.db2.gz HGLTVMSZFZLKQY-UHFFFAOYSA-N 0 0 253.184 -0.616 10 0 CBAERN Nc1ncc(S(=O)(=O)NCCc2ccncc2)cn1 ZINC000050660685 527566269 /nfs/dbraw/zinc/56/62/69/527566269.db2.gz GAEPNHTWBZDLSJ-UHFFFAOYSA-N 0 0 279.325 -0.025 10 0 CBAERN Nc1ncccc1S(=O)(=O)N1CCS(=O)CC1 ZINC000050671310 527570248 /nfs/dbraw/zinc/57/02/48/527570248.db2.gz OBRLMDYZPOHMML-UHFFFAOYSA-N 0 0 275.355 -0.583 10 0 CBAERN CCCCOC[C@H](O)CN1CCS(=O)(=O)CC1 ZINC000193247375 528624946 /nfs/dbraw/zinc/62/49/46/528624946.db2.gz YXPOTYPFMPOOLY-LLVKDONJSA-N 0 0 265.375 -0.106 10 0 CBAERN [NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000033994788 571748955 /nfs/dbraw/zinc/74/89/55/571748955.db2.gz ROHDXJUFQVRDAV-ZJUUUORDSA-N 0 0 252.270 -0.882 10 0 endogenous,in-man CBAERN COC(=O)C1CCN(c2cc(=O)n(C)c(=O)[nH]2)CC1 ZINC000044022442 570265171 /nfs/dbraw/zinc/26/51/71/570265171.db2.gz DVWLIXRJDWRNFL-UHFFFAOYSA-N 0 0 267.285 -0.537 10 0 CBAERN [NH3+][C@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000032839168 571745488 /nfs/dbraw/zinc/74/54/88/571745488.db2.gz WJSNJMXOBDSZDL-IJLUTSLNSA-N 0 0 278.308 -0.397 10 0 endogenous,in-man CBAERN [NH3+][C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000032839166 571745540 /nfs/dbraw/zinc/74/55/40/571745540.db2.gz WJSNJMXOBDSZDL-GRYCIOLGSA-N 0 0 278.308 -0.397 10 0 endogenous,in-man CBAERN C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000040470841 574414739 /nfs/dbraw/zinc/41/47/39/574414739.db2.gz NYQBYASWHVRESG-FBIMIBRVSA-N 0 0 266.297 -0.493 10 0 endogenous,in-man CBAERN CCOc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1 ZINC000014963217 582110487 /nfs/dbraw/zinc/11/04/87/582110487.db2.gz AQRYUWBBKDNOHV-RNJXMRFFSA-N 0 0 295.299 -0.552 10 0 CBAERN CC(C)N(C)S(=O)(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000122388962 582118513 /nfs/dbraw/zinc/11/85/13/582118513.db2.gz NILNKDOJFFQYBT-VXGBXAGGSA-N 0 0 293.433 -0.042 10 0 CBAERN CS(=O)(=O)[C@H]1CSCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000122366469 582118567 /nfs/dbraw/zinc/11/85/67/582118567.db2.gz XNZRHJBJDIBTTK-CBAPKCEASA-N 0 0 292.382 -0.931 10 0 CBAERN CN1N=C(C(=O)N2CC[C@@H](CCO)C2)CCC1=O ZINC000123102324 582119067 /nfs/dbraw/zinc/11/90/67/582119067.db2.gz FAZWXSTYTASSFR-VIFPVBQESA-N 0 0 253.302 -0.175 10 0 CBAERN CN(C(=O)C[C@@H]1CS(=O)(=O)CCN1)[C@@H]1CCSC1 ZINC000124926143 582120311 /nfs/dbraw/zinc/12/03/11/582120311.db2.gz QTGMGLXYUDLNBZ-NXEZZACHSA-N 0 0 292.426 -0.273 10 0 CBAERN CC(C)[C@H](C)NC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000124917013 582120369 /nfs/dbraw/zinc/12/03/69/582120369.db2.gz BYBLSWJNXPCXBK-VHSXEESVSA-N 0 0 262.375 -0.076 10 0 CBAERN O=C(C[C@@H]1CS(=O)(=O)CCN1)N1CCSCC1 ZINC000124912031 582120457 /nfs/dbraw/zinc/12/04/57/582120457.db2.gz WMPPCEYPZCCQHU-SECBINFHSA-N 0 0 278.399 -0.662 10 0 CBAERN CCCCOCCNC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125006113 582120615 /nfs/dbraw/zinc/12/06/15/582120615.db2.gz QYTSBPMPUHJIFG-NSHDSACASA-N 0 0 292.401 -0.304 10 0 CBAERN CCCNS(=O)(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000127695584 582121786 /nfs/dbraw/zinc/12/17/86/582121786.db2.gz WDLBBUKOQIVILS-DTWKUNHWSA-N 0 0 264.347 -0.028 10 0 CBAERN NC(=O)[C@H]1COCCN1C(=O)c1cccc(F)n1 ZINC000129428319 582122970 /nfs/dbraw/zinc/12/29/70/582122970.db2.gz ZWMFJMLFDUZSEY-MRVPVSSYSA-N 0 0 253.233 -0.453 10 0 CBAERN Cc1n[nH]c(C)c1S(=O)(=O)N1CCO[C@@H](CO)C1 ZINC000130136065 582123273 /nfs/dbraw/zinc/12/32/73/582123273.db2.gz ZXVYNKRDGKJOER-SECBINFHSA-N 0 0 275.330 -0.592 10 0 CBAERN CNC(=O)CN1CCN(C(=O)n2ccnc2)CC1 ZINC000129910643 582123289 /nfs/dbraw/zinc/12/32/89/582123289.db2.gz GHGMQWWBURVHPZ-UHFFFAOYSA-N 0 0 251.290 -0.785 10 0 CBAERN CC[C@@H]1OCC[C@@H]1C(=O)N1C[C@H](O)C[C@@H]1C(=O)OC ZINC000300583616 582130464 /nfs/dbraw/zinc/13/04/64/582130464.db2.gz BTIDEVOOWLOKID-YTWAJWBKSA-N 0 0 271.313 -0.064 10 0 CBAERN CC(C)[C@@H](N)c1nc(N2CCN(CCO)CC2)no1 ZINC000757124740 582305005 /nfs/dbraw/zinc/30/50/05/582305005.db2.gz ONKDZQZOIXHPCJ-SNVBAGLBSA-N 0 0 269.349 -0.160 10 0 CBAERN COC(=O)CC[C@@H](N)c1nc(N2CCOCC2)no1 ZINC000757197670 582305254 /nfs/dbraw/zinc/30/52/54/582305254.db2.gz AJYSTWKPWRBPJC-MRVPVSSYSA-N 0 0 270.289 -0.141 10 0 CBAERN [NH3+][C@@H](CCc1nc(N2CCOCC2)no1)C(=O)[O-] ZINC000757205179 582305287 /nfs/dbraw/zinc/30/52/87/582305287.db2.gz UUVIBBYWOWGBDP-ZETCQYMHSA-N 0 0 256.262 -0.749 10 0 CBAERN Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cccnn2)cn1 ZINC000862921096 583825965 /nfs/dbraw/zinc/82/59/65/583825965.db2.gz WYLXTLZLEZSFBS-NWDGAFQWSA-N 0 0 289.295 -0.214 10 0 CBAERN Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cn[nH]c2)cn1 ZINC000862925413 583826550 /nfs/dbraw/zinc/82/65/50/583826550.db2.gz IPTOQQWQEGEQBM-WDEREUQCSA-N 0 0 277.284 -0.281 10 0 CBAERN Cn1cncc1CN1CC[NH+]([C@]2(C(=O)[O-])CCOC2)CC1 ZINC000886071793 584430399 /nfs/dbraw/zinc/43/03/99/584430399.db2.gz JNGFRWGDNINIJI-CQSZACIVSA-N 0 0 294.355 -0.219 10 0 CBAERN Cn1cccc1CN1CCN([C@@]2(C(N)=O)CCOC2)CC1 ZINC000886026660 584430522 /nfs/dbraw/zinc/43/05/22/584430522.db2.gz CMZRJXVSLHFSPW-HNNXBMFYSA-N 0 0 292.383 -0.213 10 0 CBAERN CC(=O)N1CC(C(=O)N[C@@]2(c3ncc[nH]3)CCOC2)C1 ZINC000886096686 584431213 /nfs/dbraw/zinc/43/12/13/584431213.db2.gz OSVNPSURZHYIGX-ZDUSSCGKSA-N 0 0 278.312 -0.380 10 0 CBAERN CCn1ncc(C(=O)N[C@H]2C[C@@H](O)[C@@H]2n2cccn2)n1 ZINC000888079303 584483001 /nfs/dbraw/zinc/48/30/01/584483001.db2.gz VEOVFBFEZOPDAA-JMJZKYOTSA-N 0 0 276.300 -0.401 10 0 CBAERN CNC(=O)[C@H]1CC(=O)N(C2CN(c3ccnc(C)n3)C2)C1 ZINC000888099404 584483325 /nfs/dbraw/zinc/48/33/25/584483325.db2.gz YDTHBEVLDYHEBP-JTQLQIEISA-N 0 0 289.339 -0.432 10 0 CBAERN CNC(=O)[C@H]1CC(=O)N(C2CN(c3ncc(F)cn3)C2)C1 ZINC000888098744 584483346 /nfs/dbraw/zinc/48/33/46/584483346.db2.gz MBZKFOAJBFRTLU-QMMMGPOBSA-N 0 0 293.302 -0.601 10 0 CBAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCN(c2nc[nH]n2)CC1 ZINC000898321177 584734803 /nfs/dbraw/zinc/73/48/03/584734803.db2.gz XZADZCZKZRMXAE-RKDXNWHRSA-N 0 0 279.300 -0.738 10 0 CBAERN C/C=C\[C@H](O)C(=O)N1CC[C@]2(C1)NC(=O)N(C)C2=O ZINC000900477659 584806835 /nfs/dbraw/zinc/80/68/35/584806835.db2.gz FQALOCSRZPTVFA-TXAKWAQTSA-N 0 0 267.285 -0.924 10 0 CBAERN Cn1cc([C@H]2CCCN2C(=O)[C@@H]2OCCN(C)C2=O)cn1 ZINC000900564862 584812581 /nfs/dbraw/zinc/81/25/81/584812581.db2.gz BJYKKPRQHFJOFC-VXGBXAGGSA-N 0 0 292.339 -0.059 10 0 CBAERN CCOC(=O)[C@@H](C)N(C)C(=O)C1CN(S(C)(=O)=O)C1 ZINC000900646645 584818627 /nfs/dbraw/zinc/81/86/27/584818627.db2.gz HBEANDONMKAPQS-MRVPVSSYSA-N 0 0 292.357 -0.712 10 0 CBAERN C[C@H](CNC(=O)c1cnsn1)N1CCOCC1 ZINC000049033150 656018010 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/nfs/dbraw/zinc/47/15/25/527471525.db2.gz ZQTIYDOIEFOKBX-QMMMGPOBSA-N 0 0 255.299 -0.419 10 0 CBAERN Nc1ccc(Cl)c(C(=O)N2CCNC(=O)C2)n1 ZINC000050700097 527483441 /nfs/dbraw/zinc/48/34/41/527483441.db2.gz PRFXMOOAGYPYKO-UHFFFAOYSA-N 0 0 254.677 -0.111 10 0 CBAERN Nc1ccc(Cl)c(C(=O)NCCS(N)(=O)=O)n1 ZINC000050703189 527484351 /nfs/dbraw/zinc/48/43/51/527484351.db2.gz XLKWJORISZIPFI-UHFFFAOYSA-N 0 0 278.721 -0.665 10 0 CBAERN Nc1ccnc(C(=O)NCCN2CCOCC2)c1 ZINC000050699493 527532532 /nfs/dbraw/zinc/53/25/32/527532532.db2.gz QOAQBJFDOMTBLK-UHFFFAOYSA-N 0 0 250.302 -0.274 10 0 CBAERN Nc1ccnc(C(=O)NCCCS(N)(=O)=O)c1 ZINC000050707559 527532705 /nfs/dbraw/zinc/53/27/05/527532705.db2.gz WCUOHBORPYGUIM-UHFFFAOYSA-N 0 0 258.303 -0.928 10 0 CBAERN OCCCNc1nc(Cl)nc(-n2cncn2)n1 ZINC000061536947 527541325 /nfs/dbraw/zinc/54/13/25/527541325.db2.gz IXKCDRSDTJKQCY-UHFFFAOYSA-N 0 0 255.669 -0.100 10 0 CBAERN Nc1ncccc1S(=O)(=O)N1CCS(=O)(=O)CC1 ZINC000050658565 527569748 /nfs/dbraw/zinc/56/97/48/527569748.db2.gz MAYBSTRLLPFGCH-UHFFFAOYSA-N 0 0 291.354 -0.917 10 0 CBAERN O=C([O-])C[N@@H+]1CCCN(S(=O)(=O)c2cc[nH]c2)CC1 ZINC000061145595 527610221 /nfs/dbraw/zinc/61/02/21/527610221.db2.gz YTNXJQKKPVNALI-UHFFFAOYSA-N 0 0 287.341 -0.204 10 0 CBAERN O=C([O-])[C@@H]([NH2+]CC(=O)Nc1ncccn1)C1CC1 ZINC000054522939 527654020 /nfs/dbraw/zinc/65/40/20/527654020.db2.gz VTBIINCXAFBAJT-VIFPVBQESA-N 0 0 250.258 -0.132 10 0 CBAERN CCNC(=O)C1CN(C(=O)[C@@H](C)NC(=O)c2ccco2)C1 ZINC000176429573 528049152 /nfs/dbraw/zinc/04/91/52/528049152.db2.gz AUAYAVLQHXTGDL-SECBINFHSA-N 0 0 293.323 -0.008 10 0 CBAERN CC1CCN(C(=O)C(=O)N2C[C@@H]3[C@H](C2)OCCN3C)CC1 ZINC000356898771 528214178 /nfs/dbraw/zinc/21/41/78/528214178.db2.gz XNJQMSAXSURASI-OLZOCXBDSA-N 0 0 295.383 -0.214 10 0 CBAERN CC[C@@H](O)CN1CCN(C(=O)[C@]2(C)CCC(=O)NC2)CC1 ZINC000376674767 529227872 /nfs/dbraw/zinc/22/78/72/529227872.db2.gz VZCCZQLHLGTJSE-IUODEOHRSA-N 0 0 297.399 -0.182 10 0 CBAERN CCCS(=O)(=O)CC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189449040 535293817 /nfs/dbraw/zinc/29/38/17/535293817.db2.gz MCYLBRIOBNVZNR-UHFFFAOYSA-N 0 0 288.369 -0.452 10 0 CBAERN CCS(=O)(=O)CCCCCN1CCOC[C@@H]1C(N)=O ZINC000191033660 535619497 /nfs/dbraw/zinc/61/94/97/535619497.db2.gz GJNPUNFOYICUSB-LLVKDONJSA-N 0 0 292.401 -0.223 10 0 CBAERN COC[C@@H](O)CN1CCN(c2ccc3nncn3n2)CC1 ZINC000171973275 536734705 /nfs/dbraw/zinc/73/47/05/536734705.db2.gz GIEMVEQBIRGZMG-NSHDSACASA-N 0 0 292.343 -0.746 10 0 CBAERN NS(=O)(=O)CCS(=O)(=O)N1CCCCCC1 ZINC000390467240 570290272 /nfs/dbraw/zinc/29/02/72/570290272.db2.gz AVFXKIZJKLFURO-UHFFFAOYSA-N 0 0 270.376 -0.519 10 0 CBAERN [NH3+][C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013538213 571703389 /nfs/dbraw/zinc/70/33/89/571703389.db2.gz PPQRSMGDOHLTBE-ZJUUUORDSA-N 0 0 252.270 -0.882 10 0 endogenous,in-man CBAERN [NH3+][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000034290102 571750680 /nfs/dbraw/zinc/75/06/80/571750680.db2.gz LZLREEUGSYITMX-JQWIXIFHSA-N 0 0 291.307 -0.401 10 0 endogenous,in-man CBAERN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)C(=O)[O-] ZINC000034290098 571750707 /nfs/dbraw/zinc/75/07/07/571750707.db2.gz MYVYPSWUSKCCHG-CMPLNLGQSA-N 0 0 291.307 -0.401 10 0 endogenous,in-man CBAERN CSCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470651 574414688 /nfs/dbraw/zinc/41/46/88/574414688.db2.gz SQTUSSZUUTULQX-CSMHCCOUSA-N 0 0 262.331 -0.887 10 0 endogenous,in-vitro CBAERN CC[C@H](C)[C@H](NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000050027593 574415043 /nfs/dbraw/zinc/41/50/43/574415043.db2.gz XITLYYAIPBBHPX-OOZYFLPDSA-N 0 0 259.306 -0.805 10 0 endogenous,in-man CBAERN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN1CCS(=O)(=O)CC1 ZINC000103265612 582112835 /nfs/dbraw/zinc/11/28/35/582112835.db2.gz GWTHYNWMSATFPC-GHMZBOCLSA-N 0 0 298.364 -0.375 10 0 CBAERN C[C@@H]1CN(Cn2nc3ccccn3c2=O)C[C@H](C(N)=O)O1 ZINC000120175340 582117773 /nfs/dbraw/zinc/11/77/73/582117773.db2.gz FQPKNSQMKYSGQJ-NXEZZACHSA-N 0 0 291.311 -0.972 10 0 CBAERN COC(=O)[C@H]1CN(S(=O)(=O)c2ccnn2C)C[C@H]1C 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582120385 /nfs/dbraw/zinc/12/03/85/582120385.db2.gz ACLUITRNOXFOMY-WDEREUQCSA-N 0 0 290.385 -0.600 10 0 CBAERN C[C@H]1CCCN1C(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000124984111 582120522 /nfs/dbraw/zinc/12/05/22/582120522.db2.gz AVLLNLIVPMNZQN-UWVGGRQHSA-N 0 0 260.359 -0.226 10 0 CBAERN CCOCCN(CC)C(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000125082954 582120598 /nfs/dbraw/zinc/12/05/98/582120598.db2.gz IYWVRLZHAFMISR-LLVKDONJSA-N 0 0 292.401 -0.352 10 0 CBAERN CC[C@@H](COC)NC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125102639 582120724 /nfs/dbraw/zinc/12/07/24/582120724.db2.gz YDEDLSVUVNEPCZ-UWVGGRQHSA-N 0 0 278.374 -0.696 10 0 CBAERN C[C@@H]1CSCCN1C(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125094181 582120766 /nfs/dbraw/zinc/12/07/66/582120766.db2.gz QVCNXCNTVLPUBO-ZJUUUORDSA-N 0 0 292.426 -0.273 10 0 CBAERN Cc1n[nH]cc1S(=O)(=O)N1CCO[C@H](CO)C1 ZINC000130135383 582123296 /nfs/dbraw/zinc/12/32/96/582123296.db2.gz UWAIDYOJQQPDFD-QMMMGPOBSA-N 0 0 261.303 -0.900 10 0 CBAERN C[C@@H]1CN(Cn2nnc3c(cnn3C)c2=O)C[C@@H](C)O1 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NC(=O)C[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000040472579 571763271 /nfs/dbraw/zinc/76/32/71/571763271.db2.gz BXNGIHFNNNSEOS-ZJUUUORDSA-N 0 0 279.296 -0.999 10 0 endogenous,in-man CBAERN CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000050026945 571765506 /nfs/dbraw/zinc/76/55/06/571765506.db2.gz XITLYYAIPBBHPX-ACLDMZEESA-N 0 0 259.306 -0.805 10 0 endogenous,in-vitro CBAERN O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CNC(=O)C1 ZINC000110358455 582114308 /nfs/dbraw/zinc/11/43/08/582114308.db2.gz ITGGKYMEOPSHBT-ZCFIWIBFSA-N 0 0 260.253 -0.069 10 0 CBAERN NC(=O)C[C@@H](N)C(=O)NCCOC1CCCCC1 ZINC000111641042 582115181 /nfs/dbraw/zinc/11/51/81/582115181.db2.gz MGWCQVCSZWSYGG-SNVBAGLBSA-N 0 0 257.334 -0.345 10 0 CBAERN CCN1C(=O)CN(CN2CCC[C@@H](NC(C)=O)C2)C1=O ZINC000122134945 582118548 /nfs/dbraw/zinc/11/85/48/582118548.db2.gz KXKHZKMFLZEHRE-LLVKDONJSA-N 0 0 282.344 -0.172 10 0 CBAERN C[C@@H]1CN(CC[C@@H]2CCOC2=O)C[C@H](C(N)=O)O1 ZINC000122872509 582118882 /nfs/dbraw/zinc/11/88/82/582118882.db2.gz NBMAPTIPUOTQDP-OPRDCNLKSA-N 0 0 256.302 -0.486 10 0 CBAERN C[C@@H]1CN(CC[C@@H]2CCOC2=O)C[C@@H](C(N)=O)O1 ZINC000122872699 582118894 /nfs/dbraw/zinc/11/88/94/582118894.db2.gz NBMAPTIPUOTQDP-BBBLOLIVSA-N 0 0 256.302 -0.486 10 0 CBAERN CC1(C)CN(C(=O)C[C@H]2CS(=O)(=O)CCN2)CCO1 ZINC000124963755 582120337 /nfs/dbraw/zinc/12/03/37/582120337.db2.gz LUUKCFGYMVQVJF-JTQLQIEISA-N 0 0 290.385 -0.600 10 0 CBAERN C[C@@H]1CCCN1C(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000124983812 582120589 /nfs/dbraw/zinc/12/05/89/582120589.db2.gz AVLLNLIVPMNZQN-ZJUUUORDSA-N 0 0 260.359 -0.226 10 0 CBAERN CN(C[C@@H]1CCCO1)C(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125020635 582120610 /nfs/dbraw/zinc/12/06/10/582120610.db2.gz ILNCMFZIMRBVJR-QWRGUYRKSA-N 0 0 290.385 -0.600 10 0 CBAERN CN(C[C@H]1CCCO1)C(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000125020808 582120612 /nfs/dbraw/zinc/12/06/12/582120612.db2.gz ILNCMFZIMRBVJR-WDEREUQCSA-N 0 0 290.385 -0.600 10 0 CBAERN C[C@@H]1CN(C(=O)C[C@@H]2CS(=O)(=O)CCN2)C[C@H]1C ZINC000125142234 582120726 /nfs/dbraw/zinc/12/07/26/582120726.db2.gz NABJHABCHGJXCX-GMTAPVOTSA-N 0 0 274.386 -0.123 10 0 CBAERN COC[C@@H](NC(=O)C[C@@H]1CS(=O)(=O)CCN1)C(C)C ZINC000125118604 582120736 /nfs/dbraw/zinc/12/07/36/582120736.db2.gz BYAUWVKIWXFZSP-GHMZBOCLSA-N 0 0 292.401 -0.450 10 0 CBAERN CC(=O)N[C@@H]1CCCN(C(=O)C[C@@H]2COCC[NH2+]2)C1 ZINC000129017636 582122847 /nfs/dbraw/zinc/12/28/47/582122847.db2.gz HHTFIOQHMVZQMB-VXGBXAGGSA-N 0 0 269.345 -0.508 10 0 CBAERN CC(=O)N[C@H]1CCCN(Cn2nc3cnccn3c2=O)C1 ZINC000131279078 582123564 /nfs/dbraw/zinc/12/35/64/582123564.db2.gz DGGFMMHPZCVIIZ-NSHDSACASA-N 0 0 290.327 -0.551 10 0 CBAERN COC(=O)[C@@H]1CCCN(Cn2ncn(C)c2=O)C1 ZINC000132883854 582124201 /nfs/dbraw/zinc/12/42/01/582124201.db2.gz PZJHBFIBJIBTMX-SECBINFHSA-N 0 0 254.290 -0.576 10 0 CBAERN O=C(N[C@H]1CCCC[C@H]1O)[C@@H]1CC(=O)NC(=O)N1 ZINC000210552152 582127247 /nfs/dbraw/zinc/12/72/47/582127247.db2.gz MWBBTGIHLDRPHM-BIIVOSGPSA-N 0 0 255.274 -0.996 10 0 CBAERN O=C([O-])C1CC(O)(c2cn([C@@H]3CCC[NH2+]C3)nn2)C1 ZINC000757122355 582305048 /nfs/dbraw/zinc/30/50/48/582305048.db2.gz GLCMJBYSZDUQPS-NBBOBHDQSA-N 0 0 266.301 -0.115 10 0 CBAERN NS(=O)(=O)C[C@H]1COC[C@@]2(CCCOC2)O1 ZINC000757137841 582305127 /nfs/dbraw/zinc/30/51/27/582305127.db2.gz NXYFANHQAIFIES-BDAKNGLRSA-N 0 0 251.304 -0.761 10 0 CBAERN CC[NH+]1CCC(N2CC[C@H](C(=O)[O-])S2(=O)=O)CC1 ZINC000757138644 582305128 /nfs/dbraw/zinc/30/51/28/582305128.db2.gz DATRPXBBYKODRN-SNVBAGLBSA-N 0 0 276.358 -0.041 10 0 CBAERN O=S(=O)(c1ccc(CO)cc1)N1CCNCC1 ZINC000757192267 582305280 /nfs/dbraw/zinc/30/52/80/582305280.db2.gz JKUTTYCBWFPCHF-UHFFFAOYSA-N 0 0 256.327 -0.227 10 0 CBAERN NS(=O)(=O)c1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cc1 ZINC000757192309 582305283 /nfs/dbraw/zinc/30/52/83/582305283.db2.gz KADGSUVVSAFHGA-ZJUUUORDSA-N 0 0 270.310 -0.278 10 0 CBAERN [NH3+][C@H](CCc1nc(N2CCOCC2)no1)C(=O)[O-] ZINC000757205178 582305299 /nfs/dbraw/zinc/30/52/99/582305299.db2.gz UUVIBBYWOWGBDP-SSDOTTSWSA-N 0 0 256.262 -0.749 10 0 CBAERN NS(=O)(=O)C[C@H]1OC(=O)C[C@@]12CN1CCC2CC1 ZINC000757216179 582305336 /nfs/dbraw/zinc/30/53/36/582305336.db2.gz GWFWCDBCBPJITA-KOLCDFICSA-N 0 0 274.342 -0.698 10 0 CBAERN C[C@@H]1[C@@H](O)CCCN1C(=O)C[C@@H]1CC(=O)NC1=O ZINC000821356987 582600929 /nfs/dbraw/zinc/60/09/29/582600929.db2.gz ZSLGGLUXBLYXDD-VGMNWLOBSA-N 0 0 254.286 -0.589 10 0 CBAERN C[C@@H]1CN(C)C[C@H](C(=O)N2CCn3ccnc32)O1 ZINC000857901982 583685251 /nfs/dbraw/zinc/68/52/51/583685251.db2.gz OSIPZMBRVHTONK-NXEZZACHSA-N 0 0 250.302 -0.051 10 0 CBAERN Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cncnc2)cn1 ZINC000862923011 583826152 /nfs/dbraw/zinc/82/61/52/583826152.db2.gz LXCAEIVBXCWGFH-NWDGAFQWSA-N 0 0 289.295 -0.214 10 0 CBAERN Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cnnn2C)cn1 ZINC000862922075 583826178 /nfs/dbraw/zinc/82/61/78/583826178.db2.gz FJPCQROOPNGDJU-GXSJLCMTSA-N 0 0 292.299 -0.875 10 0 CBAERN Cn1ccnc1CN1CC[NH+]([C@]2(C(=O)[O-])CCOC2)CC1 ZINC000886071788 584430405 /nfs/dbraw/zinc/43/04/05/584430405.db2.gz JBCLIJGBQYABQQ-CQSZACIVSA-N 0 0 294.355 -0.219 10 0 CBAERN CO[C@@H]1CCCCN(CC(=O)Nc2ncn(C)n2)C1=O ZINC000886077728 584430827 /nfs/dbraw/zinc/43/08/27/584430827.db2.gz HNLJOWBDNXOHOO-SECBINFHSA-N 0 0 281.316 -0.219 10 0 CBAERN CNC(=O)[C@@H]1CC(=O)N(C2CN(c3ccnc(C)n3)C2)C1 ZINC000888099405 584483332 /nfs/dbraw/zinc/48/33/32/584483332.db2.gz YDTHBEVLDYHEBP-SNVBAGLBSA-N 0 0 289.339 -0.432 10 0 CBAERN C/C=C\CNC(=O)c1cn([C@@H]2COC[C@H]2O)nn1 ZINC000888100538 584483404 /nfs/dbraw/zinc/48/34/04/584483404.db2.gz FCHFDQRUFMURIM-JAFKPYBISA-N 0 0 252.274 -0.484 10 0 CBAERN Cc1cnnc(NC[C@H](O)CN2CCOCC2)c1 ZINC000891559022 584585925 /nfs/dbraw/zinc/58/59/25/584585925.db2.gz FQYAMFZJSWWENU-NSHDSACASA-N 0 0 252.318 -0.110 10 0 CBAERN CCC/C=C\[C@H](O)C(=O)N1CC[C@]2(C1)NC(=O)N(C)C2=O ZINC000900477422 584806542 /nfs/dbraw/zinc/80/65/42/584806542.db2.gz CTDNBJXLTOWRNO-GGPCFHAPSA-N 0 0 295.339 -0.144 10 0 CBAERN O=C(CN1CCNC(=O)C1)N[C@H]1CCCC[C@@H]1CO ZINC000901095100 584846974 /nfs/dbraw/zinc/84/69/74/584846974.db2.gz MWRAGKBRWUITBP-MNOVXSKESA-N 0 0 269.345 -0.915 10 0 CBAERN COCCOCC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094818654 656062059 /nfs/dbraw/zinc/06/20/59/656062059.db2.gz INUCGKVOPKEZHP-ZJUUUORDSA-N 0 0 259.302 -0.083 10 0 CBAERN COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O ZINC000034588857 655999880 /nfs/dbraw/zinc/99/98/80/655999880.db2.gz PHLORFAGTXJTFY-WDEREUQCSA-N 0 0 293.323 -0.910 10 0 CBAERN NC(=O)C[C@@H](N)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000034463806 656000200 /nfs/dbraw/zinc/00/02/00/656000200.db2.gz ASERYNDPCCWQTG-CYBMUJFWSA-N 0 0 290.367 -0.467 10 0 CBAERN NC(=O)C[C@H](N)C(=O)NCCc1ccc2c(c1)OCCO2 ZINC000037623012 656002230 /nfs/dbraw/zinc/00/22/30/656002230.db2.gz LOMGFCVKRGJYPH-JTQLQIEISA-N 0 0 293.323 -0.681 10 0 CBAERN CN(C)c1ccc(NC(=O)[C@@H](N)CC(N)=O)cc1 ZINC000037626505 656002934 /nfs/dbraw/zinc/00/29/34/656002934.db2.gz ALPSNPJKDNARGY-JTQLQIEISA-N 0 0 250.302 -0.106 10 0 CBAERN NC(=O)C[C@@H](N)C(=O)Nc1ccc(N2CCCC2)nc1 ZINC000037628050 656002957 /nfs/dbraw/zinc/00/29/57/656002957.db2.gz RWDNKGZBECDTSK-SNVBAGLBSA-N 0 0 277.328 -0.177 10 0 CBAERN COc1cccc(CNC(=O)[C@@H](N)CC(N)=O)c1 ZINC000037680551 656003095 /nfs/dbraw/zinc/00/30/95/656003095.db2.gz ZJSYZBLRSVTHNB-JTQLQIEISA-N 0 0 251.286 -0.486 10 0 CBAERN O=S(=O)(N1CCNCC1)N1CCO[C@H]2CCCC[C@H]21 ZINC000040861402 656006028 /nfs/dbraw/zinc/00/60/28/656006028.db2.gz SUYPYRKFDMFQHO-NEPJUHHUSA-N 0 0 289.401 -0.220 10 0 CBAERN NC(=O)C[C@@H](N)C(=O)NCc1ccc2c(c1)OCO2 ZINC000040854085 656006162 /nfs/dbraw/zinc/00/61/62/656006162.db2.gz OYFXFPBHIPMAMA-MRVPVSSYSA-N 0 0 265.269 -0.766 10 0 CBAERN Cn1cnc(S(=O)(=O)N[C@@H]2CCCNC2=O)c1Cl ZINC000050397665 656020821 /nfs/dbraw/zinc/02/08/21/656020821.db2.gz LRZXNIUOUPDHDU-ZCFIWIBFSA-N 0 0 292.748 -0.370 10 0 CBAERN C[C@@H](CN1CCOCC1)[NH2+]CCn1[n-]c(=O)ccc1=O ZINC000067966012 656036837 /nfs/dbraw/zinc/03/68/37/656036837.db2.gz NEYGNYFCOYILRQ-NSHDSACASA-N 0 0 282.344 -0.741 10 0 CBAERN COC(=O)c1cn(CN2CCC[C@H](NC(C)=O)C2)nn1 ZINC000077444553 656046081 /nfs/dbraw/zinc/04/60/81/656046081.db2.gz OESWSLPOJOVXFG-JTQLQIEISA-N 0 0 281.316 -0.377 10 0 CBAERN CC[C@H]1COCCN1C(=O)CCn1ccc(=O)[nH]c1=O ZINC000077408070 656046279 /nfs/dbraw/zinc/04/62/79/656046279.db2.gz YXIHNWTVLHHWFL-JTQLQIEISA-N 0 0 281.312 -0.436 10 0 CBAERN CC(C)CS(=O)(=O)N1CC[C@]2(C1)NC(=O)NC2=O ZINC000084796570 656051699 /nfs/dbraw/zinc/05/16/99/656051699.db2.gz ICKMOENCIAEJHB-SNVBAGLBSA-N 0 0 275.330 -0.744 10 0 CBAERN COC(=O)[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1C ZINC000095016707 656063092 /nfs/dbraw/zinc/06/30/92/656063092.db2.gz WJKHPDSPIKTLIF-IUCAKERBSA-N 0 0 287.341 -0.150 10 0 CBAERN Cc1n[nH]cc1S(=O)(=O)NC[C@@H]1CN(C)CCO1 ZINC000096478143 656063511 /nfs/dbraw/zinc/06/35/11/656063511.db2.gz WXRINGAGDJVSEA-SECBINFHSA-N 0 0 274.346 -0.673 10 0 CBAERN O=C(C[C@H]1CS(=O)(=O)CCN1)Nc1nccs1 ZINC000124874539 656067255 /nfs/dbraw/zinc/06/72/55/656067255.db2.gz XNSUUADFMYSTPO-ZETCQYMHSA-N 0 0 275.355 -0.142 10 0 CBAERN C[C@H]1OCC[C@H]1Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000150022814 656069141 /nfs/dbraw/zinc/06/91/41/656069141.db2.gz XIPRVYYOMKZQLF-RNFRBKRXSA-N 0 0 279.300 -0.450 10 0 CBAERN C[C@H]1OCC[C@@H]1Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000150023247 656069265 /nfs/dbraw/zinc/06/92/65/656069265.db2.gz XIPRVYYOMKZQLF-RQJHMYQMSA-N 0 0 279.300 -0.450 10 0 CBAERN C[C@@H]1CN(C(=O)C2=COCCC2)C[C@H](C(N)=O)O1 ZINC000157537400 656075726 /nfs/dbraw/zinc/07/57/26/656075726.db2.gz CCGLWZAIVKKGDM-PSASIEDQSA-N 0 0 254.286 -0.218 10 0 CBAERN CS[C@H](C)CNC(=O)C[C@@H]1CS(=O)(=O)CCN1 ZINC000162799179 656078690 /nfs/dbraw/zinc/07/86/90/656078690.db2.gz VHBBWCMJSACKQC-RKDXNWHRSA-N 0 0 280.415 -0.369 10 0 CBAERN CS[C@H](C)CNC(=O)C[C@H]1CS(=O)(=O)CCN1 ZINC000162799404 656078833 /nfs/dbraw/zinc/07/88/33/656078833.db2.gz VHBBWCMJSACKQC-BDAKNGLRSA-N 0 0 280.415 -0.369 10 0 CBAERN C[C@H](NC(=O)c1ccco1)C(=O)N1CCOC[C@H]1CO ZINC000168594230 656081649 /nfs/dbraw/zinc/08/16/49/656081649.db2.gz 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