smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](C(=O)NCc1nn[nH]n1)N1CC[NH+](C)CC1 ZINC001328049762 884951756 /nfs/dbraw/zinc/95/17/56/884951756.db2.gz GGDGAPKCBKHQPY-QMMMGPOBSA-N -1 2 253.310 -1.548 20 0 CAADLM O=C(CSCC(=O)NOCCO)[N-]OCCO ZINC001320756344 884445052 /nfs/dbraw/zinc/44/50/52/884445052.db2.gz ZNCVXSDIVBJONH-UHFFFAOYSA-N -1 2 268.291 -2.200 20 0 CAADLM CCONC(=O)CNC(=O)C(=O)[N-]OCCSC ZINC001328997146 885044992 /nfs/dbraw/zinc/04/49/92/885044992.db2.gz CBHVWJXPXDLOLD-UHFFFAOYSA-N -1 2 279.318 -1.419 20 0 CAADLM COCc1nn(C)cc1C(=O)Nn1c(=O)[n-][nH]c1=O ZINC001329308393 885087863 /nfs/dbraw/zinc/08/78/63/885087863.db2.gz CSVUJTHGIJDCQE-UHFFFAOYSA-N -1 2 268.233 -1.047 20 0 CAADLM O=C(NCC[N@@H+]1CC[C@@H](O)C1)c1c[n-]ncc1=O ZINC001339108242 885766364 /nfs/dbraw/zinc/76/63/64/885766364.db2.gz YFCWIVCSMZVPLO-MRVPVSSYSA-N -1 2 252.274 -1.021 20 0 CAADLM CCOCCO[N-]C(=O)C(=O)NCC(=O)NOCC ZINC001349753002 886146457 /nfs/dbraw/zinc/14/64/57/886146457.db2.gz JEJDMJIJYBOWPY-UHFFFAOYSA-N -1 2 277.277 -1.745 20 0 CAADLM CCOCC(=O)N1CC[C@H]([NH2+]Cc2nc(=O)n(C)[nH]2)C1 ZINC001402399345 889238716 /nfs/dbraw/zinc/23/87/16/889238716.db2.gz UYJYMFSNNDPHKA-VIFPVBQESA-N -1 2 283.332 -1.165 20 0 CAADLM C[N@H+](Cc1cc(=O)n2[nH]c(N)nc2n1)[C@H]1C[C@@H](C(N)=O)C1 ZINC001434481864 891120342 /nfs/dbraw/zinc/12/03/42/891120342.db2.gz MQALTHYPVVXRFV-WRXNHJIOSA-N -1 2 291.315 -1.305 20 0 CAADLM CO[C@@H]1COC[C@@H]1[NH2+]Cc1cc(=O)n2nc(N)[nH]c2n1 ZINC001473535128 892420326 /nfs/dbraw/zinc/42/03/26/892420326.db2.gz CGAGOCNNWHJKCJ-JGVFFNPUSA-N -1 2 280.288 -1.497 20 0 CAADLM CS(=O)(=O)CCS(=O)(=O)NCC(F)(F)C(=O)[O-] ZINC000383639808 971883078 /nfs/dbraw/zinc/88/30/78/971883078.db2.gz ZJIMNTKEOYAIPB-UHFFFAOYSA-N -1 2 295.285 -1.330 20 0 CAADLM O=C([O-])C1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1 ZINC001594947285 954920889 /nfs/dbraw/zinc/92/08/89/954920889.db2.gz 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959603822 /nfs/dbraw/zinc/60/38/22/959603822.db2.gz ZTVQYDJHQWHPFQ-ZCFIWIBFSA-N -1 2 274.320 -1.616 20 0 CAADLM N=C1NC(=O)[C@@H](CC(=O)NCC[C@H](O)C(=O)[O-])S1 ZINC001571003592 963231610 /nfs/dbraw/zinc/23/16/10/963231610.db2.gz QEHFLDKUDPCAMP-CRCLSJGQSA-N -1 2 275.286 -1.505 20 0 CAADLM O=C([O-])C1=NO[C@@H](C(=O)NCc2n[nH]c(=O)[nH]2)C1 ZINC000392311051 968198029 /nfs/dbraw/zinc/19/80/29/968198029.db2.gz FNVFLZNSUHZEEN-SCSAIBSYSA-N -1 2 255.190 -1.644 20 0 CAADLM O=C([O-])[C@@]1(C(=O)NCc2n[nH]c(=O)[nH]2)CCCO1 ZINC001605929825 972850291 /nfs/dbraw/zinc/85/02/91/972850291.db2.gz KIEMASHDYJDBIC-VIFPVBQESA-N -1 2 256.218 -1.240 20 0 CAADLM COC(=O)CCN(CC(=O)[O-])Cc1n[nH]c(=O)[nH]1 ZINC001604317228 972975808 /nfs/dbraw/zinc/97/58/08/972975808.db2.gz GXZWRBWJJKLHFG-UHFFFAOYSA-N -1 2 258.234 -1.040 20 0 CAADLM CNC(=O)c1[nH]nnc1NC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC001598661717 994608213 /nfs/dbraw/zinc/60/82/13/994608213.db2.gz KTCXXIDIGSASEJ-IUYQGCFVSA-N -1 2 253.218 -1.177 20 0 CAADLM COC[C@@H](NC(=O)C[C@H]1SC(=N)NC1=O)C(=O)[O-] ZINC001599168346 998575456 /nfs/dbraw/zinc/57/54/56/998575456.db2.gz YGINPAROCRKQCG-RFZPGFLSSA-N -1 2 275.286 -1.241 20 0 CAADLM COC(=O)[C@@](C)(CO)NS(=O)(=O)CC1([NH+](C)C)CC1 ZINC000601436384 373040281 /nfs/dbraw/zinc/04/02/81/373040281.db2.gz FWAULKVXJLWQHQ-SNVBAGLBSA-N -1 2 294.373 -1.076 20 0 CAADLM COC(=O)[C@@H](C)NS(=O)(=O)C[C@@H]1C[N@@H+](C)CCO1 ZINC000601371840 373035049 /nfs/dbraw/zinc/03/50/49/373035049.db2.gz RGIYJNFYFLLGJG-BDAKNGLRSA-N -1 2 280.346 -1.202 20 0 CAADLM COCC(COC)NS(=O)(=O)C[C@@H]1C[N@H+](C)CCO1 ZINC000632413545 374170037 /nfs/dbraw/zinc/17/00/37/374170037.db2.gz GFEWIWQOGVVPFN-NSHDSACASA-N -1 2 296.389 -1.102 20 0 CAADLM COC(=O)C([N-]S(=O)(=O)C[C@@H]1CCCO1)C(=O)OC ZINC001193286470 781966055 /nfs/dbraw/zinc/96/60/55/781966055.db2.gz YJNNWQLPFNSRFA-ZETCQYMHSA-N -1 2 295.313 -1.201 20 0 CAADLM C[C@@H]1C[N@H+](CCNC(=O)c2cn(C)c(=O)[nH]c2=O)CCO1 ZINC000523777149 269090125 /nfs/dbraw/zinc/09/01/25/269090125.db2.gz VWAVYWIGEYHXEP-SECBINFHSA-N -1 2 296.327 -1.064 20 0 CAADLM CC(C)Nc1nc(NCCO)nc(NC[C@H](C)C(=O)[O-])[nH+]1 ZINC000576824842 335252329 /nfs/dbraw/zinc/25/23/29/335252329.db2.gz AIFOTMPNFUYDHK-QMMMGPOBSA-N -1 2 298.347 -1.506 20 0 CAADLM CN1C[C@H]2C[C@@H](C1)N2C(=O)c1c[nH]c(=O)c(=O)[n-]1 ZINC001274502683 782148190 /nfs/dbraw/zinc/14/81/90/782148190.db2.gz WIZXMDRWBYVPGB-KNVOCYPGSA-N -1 2 250.258 -1.408 20 0 CAADLM CN1C[C@@H]2COC[C@H](C1)N2C(=O)c1c[nH]c(=O)c(=O)[n-]1 ZINC001274502269 782148796 /nfs/dbraw/zinc/14/87/96/782148796.db2.gz QDKFIJAFVOSVNL-OCAPTIKFSA-N -1 2 280.284 -1.782 20 0 CAADLM CC[N@H+]1CCO[C@H](C(=O)NN2CC(=O)NC2=O)C1 ZINC000783568917 582159347 /nfs/dbraw/zinc/15/93/47/582159347.db2.gz JBCHNJYRAAKHOG-ZETCQYMHSA-N -1 2 256.262 -1.710 20 0 CAADLM CC[N@H+]1CCO[C@@H](C(=O)NN2CC(=O)NC2=O)C1 ZINC000783568916 582159362 /nfs/dbraw/zinc/15/93/62/582159362.db2.gz JBCHNJYRAAKHOG-SSDOTTSWSA-N -1 2 256.262 -1.710 20 0 CAADLM N=C1NC(=O)[C@H](CC(=O)N2CCO[C@H](C(=O)[O-])C2)S1 ZINC000819124824 582177197 /nfs/dbraw/zinc/17/71/97/582177197.db2.gz UWUGSTPJYGMZPD-WDSKDSINSA-N -1 2 287.297 -1.145 20 0 CAADLM CC(=O)NCCN(Cc1n[nH]c(=O)[nH]1)[C@H](C)C(=O)[O-] ZINC000819781288 582178074 /nfs/dbraw/zinc/17/80/74/582178074.db2.gz SWEUVWANNOYMEX-ZCFIWIBFSA-N -1 2 271.277 -1.079 20 0 CAADLM CC(=O)NCCN(Cc1n[nH]c(=O)[nH]1)[C@@H](C)C(=O)[O-] ZINC000819781284 582178099 /nfs/dbraw/zinc/17/80/99/582178099.db2.gz SWEUVWANNOYMEX-LURJTMIESA-N -1 2 271.277 -1.079 20 0 CAADLM C[C@H](NC(=O)[O-])[C@H]1CN(C(=O)C2=NNC(=O)C2)CCO1 ZINC000825293150 582188408 /nfs/dbraw/zinc/18/84/08/582188408.db2.gz DTOCBGKTCJDVTQ-POYBYMJQSA-N -1 2 284.272 -1.254 20 0 CAADLM C[C@@H](NC(=O)[O-])[C@@H]1CN(C(=O)C2=NNC(=O)C2)CCO1 ZINC000825293151 582188411 /nfs/dbraw/zinc/18/84/11/582188411.db2.gz DTOCBGKTCJDVTQ-SVRRBLITSA-N -1 2 284.272 -1.254 20 0 CAADLM O=C([O-])NC1CCN(CC(=O)NCc2nn[nH]n2)CC1 ZINC000832386429 582204404 /nfs/dbraw/zinc/20/44/04/582204404.db2.gz DXKTUYUYLVTOFU-UHFFFAOYSA-N -1 2 283.292 -1.452 20 0 CAADLM N=C1NC(=O)[C@H](CC(=O)N2CCOC[C@@H]2C(=O)[O-])S1 ZINC000833087450 582205551 /nfs/dbraw/zinc/20/55/51/582205551.db2.gz ACMVOIXEZXZIOT-RITPCOANSA-N -1 2 287.297 -1.145 20 0 CAADLM N=C1NC(=O)[C@H](CC(=O)N2CCOC[C@H]2C(=O)[O-])S1 ZINC000833087452 582205598 /nfs/dbraw/zinc/20/55/98/582205598.db2.gz ACMVOIXEZXZIOT-WDSKDSINSA-N -1 2 287.297 -1.145 20 0 CAADLM O=C([O-])C[C@H]1CN(C(=O)C2=NNC(=O)C2)CCO1 ZINC000833216079 582205854 /nfs/dbraw/zinc/20/58/54/582205854.db2.gz YZJCMYHDVZTVIL-LURJTMIESA-N -1 2 255.230 -1.436 20 0 CAADLM O=C(CN1CCN(C(=O)[O-])CC1=O)OCc1n[nH]c(=O)[nH]1 ZINC000834005246 582208453 /nfs/dbraw/zinc/20/84/53/582208453.db2.gz KXIXBHHTGOMZHM-UHFFFAOYSA-N -1 2 299.243 -1.624 20 0 CAADLM O=C([O-])N1C[C@@H](O)C[C@@H]1C(=O)OCc1n[nH]c(=O)[nH]1 ZINC000834286179 582210169 /nfs/dbraw/zinc/21/01/69/582210169.db2.gz NDPHPCDRUKWFOC-CRCLSJGQSA-N -1 2 272.217 -1.333 20 0 CAADLM O=C([O-])N1CCO[C@H](C(=O)OCc2n[nH]c(=O)[nH]2)C1 ZINC000834286506 582210176 /nfs/dbraw/zinc/21/01/76/582210176.db2.gz SPMRTOZRBAZLOY-YFKPBYRVSA-N -1 2 272.217 -1.068 20 0 CAADLM O=C([O-])N1CCO[C@@H](C(=O)OCc2n[nH]c(=O)[nH]2)C1 ZINC000834286505 582210184 /nfs/dbraw/zinc/21/01/84/582210184.db2.gz SPMRTOZRBAZLOY-RXMQYKEDSA-N -1 2 272.217 -1.068 20 0 CAADLM O=C([O-])COC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000738617761 596985464 /nfs/dbraw/zinc/98/54/64/596985464.db2.gz VHUWUQDCKZNAJG-UHFFFAOYSA-N -1 2 252.186 -1.301 20 0 CAADLM CN(CC[NH+]1CCN(C(=O)[O-])CC1)C(=O)c1n[nH]c(=O)[n-]1 ZINC000739685779 602576295 /nfs/dbraw/zinc/57/62/95/602576295.db2.gz YJNWGJYHWVZLGB-UHFFFAOYSA-N -1 2 298.303 -1.122 20 0 CAADLM O=C([O-])N1CC(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1 ZINC000740386329 604778122 /nfs/dbraw/zinc/77/81/22/604778122.db2.gz AGWZGUNKBCJMHU-UHFFFAOYSA-N -1 2 292.255 -1.450 20 0 CAADLM Cn1[nH]c(C[NH2+]C[C@H]2CCCCN2C(=O)C(N)=O)nc1=O ZINC001025062290 656056831 /nfs/dbraw/zinc/05/68/31/656056831.db2.gz QDYHJBVFDNVEQZ-MRVPVSSYSA-N -1 2 296.331 -1.936 20 0 CAADLM NC(=O)C[N@H+]1CCCN(C(=O)c2cnc[nH]c2=O)CC1 ZINC000981416234 656104953 /nfs/dbraw/zinc/10/49/53/656104953.db2.gz DKXSLEQDULCZOL-UHFFFAOYSA-N -1 2 279.300 -1.185 20 0 CAADLM Cc1n[nH]c(C(=O)NC2CN(Cc3n[nH]c(=O)[nH]3)C2)c1[O-] ZINC001030222758 656298186 /nfs/dbraw/zinc/29/81/86/656298186.db2.gz SDNLYBCNVFEKPG-UHFFFAOYSA-N -1 2 293.287 -1.138 20 0 CAADLM Cc1[nH]nc(C(=O)N2CC(NC(=O)c3cn[nH]n3)C2)c1[O-] ZINC000995173227 656445672 /nfs/dbraw/zinc/44/56/72/656445672.db2.gz HWEUKBXCCAGZRP-UHFFFAOYSA-N -1 2 291.271 -1.204 20 0 CAADLM Cn1[nH]c(C[NH2+]CCNC(=O)CO[C@H]2CCOC2)nc1=O ZINC001127133784 775861906 /nfs/dbraw/zinc/86/19/06/775861906.db2.gz DDNAKYOXYCFUPI-VIFPVBQESA-N -1 2 299.331 -1.880 20 0 CAADLM C[C@H]1CC[C@H](CO)CN1C(=O)[C@@H]([NH3+])Cc1nn[nH]n1 ZINC001157855382 779914861 /nfs/dbraw/zinc/91/48/61/779914861.db2.gz NFNDZQJOEAWPLL-CIUDSAMLSA-N -1 2 268.321 -1.311 20 0 CAADLM C[C@@H]1CC[C@@H](CO)CN1C(=O)[C@@H]([NH3+])Cc1nn[nH]n1 ZINC001157855383 779915385 /nfs/dbraw/zinc/91/53/85/779915385.db2.gz NFNDZQJOEAWPLL-HLTSFMKQSA-N -1 2 268.321 -1.311 20 0 CAADLM Cn1cnc(NC(=O)[C@@H]([NH3+])Cc2nn[nH]n2)c2ncnc1-2 ZINC001218494767 780164796 /nfs/dbraw/zinc/16/47/96/780164796.db2.gz CQYGHYLITDVEHT-YFKPBYRVSA-N -1 2 288.275 -1.664 20 0 CAADLM CCOC(CCNC(=O)[C@@H]([NH3+])Cc1nn[nH]n1)OCC ZINC001220230188 780321829 /nfs/dbraw/zinc/32/18/29/780321829.db2.gz COOIFPBNMVMDIS-QMMMGPOBSA-N -1 2 286.336 -1.025 20 0 CAADLM [NH3+][C@@H](Cc1nn[nH]n1)C(=O)NCCO[C@@H]1CCCCO1 ZINC001220862093 780389694 /nfs/dbraw/zinc/38/96/94/780389694.db2.gz PIYNSSMJIOHQCF-WCBMZHEXSA-N -1 2 284.320 -1.271 20 0 CAADLM O=C([O-])C[C@@H](C(=O)OCCn1cc[nH+]c1)[C@@H](O)C(=O)[O-] ZINC001222138819 780424503 /nfs/dbraw/zinc/42/45/03/780424503.db2.gz KRBDBUXAKDXARG-VXNVDRBHSA-N -1 2 286.240 -1.037 20 0 CAADLM O=C([O-])C[C@H](C(=O)OCCn1cc[nH+]c1)[C@@H](O)C(=O)[O-] ZINC001222138818 780424743 /nfs/dbraw/zinc/42/47/43/780424743.db2.gz KRBDBUXAKDXARG-IONNQARKSA-N -1 2 286.240 -1.037 20 0 CAADLM 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CC(=O)N1CC[C@H]2CN(C(=O)c3n[nH]c(=O)[n-]c3=O)C[C@H]21 ZINC001020861907 656008100 /nfs/dbraw/zinc/00/81/00/656008100.db2.gz CGFYCTHROMBCDG-JGVFFNPUSA-N -1 2 293.283 -1.024 20 0 CAADLM COc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)[O-])cn1 ZINC000650388479 656008349 /nfs/dbraw/zinc/00/83/49/656008349.db2.gz NIUZYSPHTCDMHL-ZETCQYMHSA-N -1 2 276.270 -1.186 20 0 CAADLM Cn1c[nH+]cc1COC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-] ZINC001222599808 780428093 /nfs/dbraw/zinc/42/80/93/780428093.db2.gz GBAXJBZVDHKTMA-CBAPKCEASA-N -1 2 286.240 -1.000 20 0 CAADLM O=C([O-])C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001143422831 775196979 /nfs/dbraw/zinc/19/69/79/775196979.db2.gz QHXQOZARQNOGGB-ZETCQYMHSA-N -1 2 298.255 -1.888 20 0 CAADLM COC(=O)c1cc(=O)[nH]c(OC(=O)[C@H](O)CC(=O)[O-])n1 ZINC001225735748 775516153 /nfs/dbraw/zinc/51/61/53/775516153.db2.gz WXPSKNBXLOSHDG-RXMQYKEDSA-N -1 2 286.196 -1.290 20 0 CAADLM CNC(=O)NCCC(=O)NCC[NH2+]Cc1nc(=O)n(C)[nH]1 ZINC001126688308 775649326 /nfs/dbraw/zinc/64/93/26/775649326.db2.gz DVIQHHDERHGYGJ-UHFFFAOYSA-N -1 2 299.335 -2.367 20 0 CAADLM CCn1nncc1C(=O)NCC[NH2+]Cc1nc(=O)n(C)[nH]1 ZINC001126732825 775660421 /nfs/dbraw/zinc/66/04/21/775660421.db2.gz MINUEVFJOXQQLR-UHFFFAOYSA-N -1 2 294.319 -1.761 20 0 CAADLM Cn1[nH]c(C[NH2+]CCNC(=O)CO[C@@H]2CCOC2)nc1=O ZINC001127133781 775862002 /nfs/dbraw/zinc/86/20/02/775862002.db2.gz DDNAKYOXYCFUPI-SECBINFHSA-N -1 2 299.331 -1.880 20 0 CAADLM O=C(CCc1nn[n-]n1)N1CC([N@@H+]2CC[C@@H](O)C2)C1 ZINC001119039313 779603030 /nfs/dbraw/zinc/60/30/30/779603030.db2.gz FIHJQCNBHLRKMB-SECBINFHSA-N -1 2 266.305 -1.590 20 0 CAADLM O=C(CCc1nn[n-]n1)N1CC([N@H+]2CC[C@@H](O)C2)C1 ZINC001119039313 779603034 /nfs/dbraw/zinc/60/30/34/779603034.db2.gz FIHJQCNBHLRKMB-SECBINFHSA-N -1 2 266.305 -1.590 20 0 CAADLM C[C@@H]1CC[C@H](CO)CN1C(=O)[C@@H]([NH3+])Cc1nn[nH]n1 ZINC001157855384 779914779 /nfs/dbraw/zinc/91/47/79/779914779.db2.gz NFNDZQJOEAWPLL-VGMNWLOBSA-N -1 2 268.321 -1.311 20 0 CAADLM [NH3+][C@@H](Cc1nn[nH]n1)C(=O)N1C[C@@H]2OCC(F)(F)[C@@H]2C1 ZINC001158319816 779932287 /nfs/dbraw/zinc/93/22/87/779932287.db2.gz MFBYHJKPNXKQSA-VQVTYTSYSA-N -1 2 288.258 -1.438 20 0 CAADLM [NH3+][C@@H](Cc1nn[nH]n1)C(=O)N1CCC2(CCC(=O)N2)CC1 ZINC001161296270 780006720 /nfs/dbraw/zinc/00/67/20/780006720.db2.gz KDCVNERMBGXLQR-QMMMGPOBSA-N -1 2 293.331 -1.659 20 0 CAADLM [NH3+][C@@H](Cc1nn[nH]n1)C(=O)NCCN1CCC(F)(F)C1 ZINC001220808164 780383343 /nfs/dbraw/zinc/38/33/43/780383343.db2.gz LJLYURXUVPZXMG-ZETCQYMHSA-N -1 2 289.290 -1.473 20 0 CAADLM [NH3+][C@@H](Cc1nn[nH]n1)C(=O)NCCO[C@H]1CCCCO1 ZINC001220862094 780389591 /nfs/dbraw/zinc/38/95/91/780389591.db2.gz PIYNSSMJIOHQCF-WPRPVWTQSA-N -1 2 284.320 -1.271 20 0 CAADLM O=C([O-])CO[C@@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001225022054 780436174 /nfs/dbraw/zinc/43/61/74/780436174.db2.gz JIDVXRHIRBPAFD-QMMMGPOBSA-N -1 2 283.302 -1.324 20 0 CAADLM O=C([O-])CO[C@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001225022053 780436530 /nfs/dbraw/zinc/43/65/30/780436530.db2.gz JIDVXRHIRBPAFD-MRVPVSSYSA-N -1 2 283.302 -1.324 20 0 CAADLM O=C([O-])C[C@H](O)C(=O)Oc1[nH]c(=O)nc2cnncc21 ZINC001226688031 780443321 /nfs/dbraw/zinc/44/33/21/780443321.db2.gz LOMCSKAVYWRDPC-LURJTMIESA-N -1 2 280.196 -1.134 20 0 CAADLM O=C([O-])C[C@@H](O)C(=O)Oc1[nH]c(=O)nc2nccnc21 ZINC001226992879 780445365 /nfs/dbraw/zinc/44/53/65/780445365.db2.gz XHGARBCDLVGXLI-SCSAIBSYSA-N -1 2 280.196 -1.134 20 0 CAADLM O=C([O-])C[C@H](O)C(=O)Oc1[nH]c(=O)nc2nc[nH]c21 ZINC001227068571 780446694 /nfs/dbraw/zinc/44/66/94/780446694.db2.gz AOVAMZOQUWTUCU-VKHMYHEASA-N -1 2 268.185 -1.201 20 0 CAADLM O=C([O-])C[C@H](O)C(=O)Oc1nc2c([nH]1)[nH]c(=O)[nH]c2=O ZINC001227434450 780447888 /nfs/dbraw/zinc/44/78/88/780447888.db2.gz MPRHYVVUZKANII-REOHCLBHSA-N -1 2 284.184 -1.495 20 0 CAADLM COCCS(=O)(=O)[N-]C(C(=O)OC)C(=O)OC ZINC001259973782 780645104 /nfs/dbraw/zinc/64/51/04/780645104.db2.gz NITZQHMZEPEOMV-UHFFFAOYSA-N -1 2 269.275 -1.733 20 0 CAADLM Cc1ncc(CO)c(C(=O)N=c2nn[n-]n2C)c1O ZINC001147832420 781522634 /nfs/dbraw/zinc/52/26/34/781522634.db2.gz OAZVLCRDFQUJMD-UHFFFAOYSA-N -1 2 264.245 -1.214 20 0 CAADLM O=Nc1c(=O)[nH]c(=O)[nH]c1NC(=O)Cc1nn[n-]n1 ZINC001176837799 781605736 /nfs/dbraw/zinc/60/57/36/781605736.db2.gz HKIYRTDCUPQOFH-UHFFFAOYSA-N -1 2 266.177 -1.020 20 0 CAADLM O=C(Cc1nn[n-]n1)Nc1[nH]c(=O)nc2nc[nH]c21 ZINC001176845250 781610028 /nfs/dbraw/zinc/61/00/28/781610028.db2.gz LRHQNPNXTRBUSY-UHFFFAOYSA-N -1 2 261.205 -1.247 20 0 CAADLM CCOCCS(=O)(=O)[N-]C(C(=O)OC)C(=O)OC ZINC001187299760 781819889 /nfs/dbraw/zinc/81/98/89/781819889.db2.gz YIKRHMNUHKTECW-UHFFFAOYSA-N -1 2 283.302 -1.343 20 0 CAADLM Cn1[nH]c(C[NH2+]CCNC(=O)Cc2ccc[nH]2)nc1=O ZINC001151781827 781860603 /nfs/dbraw/zinc/86/06/03/781860603.db2.gz NYCYRTBVWNUIDX-UHFFFAOYSA-N -1 2 278.316 -1.115 20 0 CAADLM