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](NC(=O)[C@H]1C[C@H](O)CN1C(=O)CN)C(=O)[O-] ZINC000001576020 296102381 /nfs/dbraw/zinc/10/23/81/296102381.db2.gz IYMJGOPMNWSYKR-DSYKOEDSSA-N -1 1 259.262 -2.504 40 0 CAABMM C[C@@]([NH3+])(CCS(=O)(=O)C[P@](=O)([O-])O)C(=O)[O-] ZINC000001608040 372754175 /nfs/dbraw/zinc/75/41/75/372754175.db2.gz OFAHKLFJNFAKGO-ZCFIWIBFSA-N -1 1 275.219 -1.272 40 0 CAABMM CC(=O)Nc1[nH]c(=O)[n-]c(=O)c1N(C(C)=O)C(C)=O ZINC000001629757 372754696 /nfs/dbraw/zinc/75/46/96/372754696.db2.gz AJMQCASXYFTULT-UHFFFAOYSA-N -1 1 268.229 -1.079 40 0 CAABMM CCC1(CCNC(=O)CNC(C)=O)C(=O)[N-]C(=O)NC1=O ZINC000001752369 372756971 /nfs/dbraw/zinc/75/69/71/372756971.db2.gz FSLGFOVUWFOVLF-UHFFFAOYSA-N -1 1 298.299 -1.609 40 0 CAABMM COC(=O)CCc1nc2c(=O)[n-]c(=O)[nH]c2[nH]c1=O ZINC000016189799 372792380 /nfs/dbraw/zinc/79/23/80/372792380.db2.gz DFIWKTYJXIKSCN-UHFFFAOYSA-N -1 1 266.213 -1.595 40 0 CAABMM C[C@]([NH3+])(CCS(=O)(=O)C[P@](=O)([O-])O)C(=O)[O-] ZINC000006482071 372776250 /nfs/dbraw/zinc/77/62/50/372776250.db2.gz OFAHKLFJNFAKGO-LURJTMIESA-N -1 1 275.219 -1.272 40 0 CAABMM CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[n-]1 ZINC000017175021 372795624 /nfs/dbraw/zinc/79/56/24/372795624.db2.gz FLIVCEAGGFBUGB-DIXYWQQQSA-N -1 1 289.313 -1.657 40 0 CAABMM O=C([O-])[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@H]1CCC(=O)N1 ZINC000100498477 372898066 /nfs/dbraw/zinc/89/80/66/372898066.db2.gz DDQCRHMAPMBAFL-BWZBUEFSSA-N -1 1 266.257 -1.294 40 0 CAABMM Cn1c2nc(S(C)(=O)=O)nc-2c([O-])n(C)c1=O ZINC000100380182 372898276 /nfs/dbraw/zinc/89/82/76/372898276.db2.gz MVBMDURPBSOFGX-UHFFFAOYSA-N -1 1 258.259 -1.636 40 0 CAABMM Cn1c2[n-]c(S(C)(=O)=O)nc2c(=O)n(C)c1=O ZINC000100380182 372898286 /nfs/dbraw/zinc/89/82/86/372898286.db2.gz MVBMDURPBSOFGX-UHFFFAOYSA-N -1 1 258.259 -1.636 40 0 CAABMM Nn1c(=O)c([C@@H](O)[C@H](O)[C@H](O)CO)n[n-]c1=S ZINC000016136389 373028734 /nfs/dbraw/zinc/02/87/34/373028734.db2.gz BYVIHUNGTIPUGO-WITFEUSKSA-N -1 1 264.263 -3.238 40 0 CAABMM O=c1[n-]c(=S)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000006591389 373720497 /nfs/dbraw/zinc/72/04/97/373720497.db2.gz ZLOIGESWDJYCTF-MLQRGLMKSA-N -1 1 260.271 -1.483 40 0 in-vitro CAABMM Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)[n-]c1=O ZINC000003838861 374143549 /nfs/dbraw/zinc/14/35/49/374143549.db2.gz SNNBPMAXGYBMHM-JAGXHNFQSA-N -1 1 274.298 -1.174 40 0 CAABMM O=c1cnn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=S)[n-]1 ZINC000078214045 409512479 /nfs/dbraw/zinc/51/24/79/409512479.db2.gz TVCBDTCUOVDLNZ-OIADKPKDSA-N -1 1 261.259 -2.088 40 0 CAABMM Cn1c(=O)[n-]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O ZINC000004880243 170035774 /nfs/dbraw/zinc/03/57/74/170035774.db2.gz IVZZSSUMQQZPMW-KCDKBNATSA-N -1 1 275.217 -4.153 40 0 CAABMM O[C@@H]1O[C@@H](n2ncc3c2nc[n-]c3=S)[C@H](O)[C@@H]1O ZINC000005003144 170053639 /nfs/dbraw/zinc/05/36/39/170053639.db2.gz RGWACYBBDSTWJK-NFNBNWGISA-N -1 1 270.270 -1.316 40 0 CAABMM O=C([O-])[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000005133417 170069470 /nfs/dbraw/zinc/06/94/70/170069470.db2.gz DDQCRHMAPMBAFL-CSMHCCOUSA-N -1 1 266.257 -1.294 40 0 CAABMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000005133417 170069471 /nfs/dbraw/zinc/06/94/71/170069471.db2.gz DDQCRHMAPMBAFL-CSMHCCOUSA-N -1 1 266.257 -1.294 40 0 CAABMM N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000005274037 170081491 /nfs/dbraw/zinc/08/14/91/170081491.db2.gz HIINQLBHPIQYHN-SNVBAGLBSA-N -1 1 295.295 -1.421 40 0 in-vitro CAABMM NCC(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000006512397 170208550 /nfs/dbraw/zinc/20/85/50/170208550.db2.gz INLIXXRWNUKVCF-SNVBAGLBSA-N -1 1 295.295 -1.421 40 0 CAABMM O=c1[n-]c(=S)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000006591380 170217566 /nfs/dbraw/zinc/21/75/66/170217566.db2.gz ZLOIGESWDJYCTF-IHBLQFBFSA-N -1 1 260.271 -1.483 40 0 in-vitro CAABMM O=C1NC(=O)[C@@](F)(n2cc(F)c(=O)[n-]c2=O)[C@H](O)N1 ZINC000001639106 304657798 /nfs/dbraw/zinc/65/77/98/304657798.db2.gz NLAFMRFXDRRFSK-NVNXEXLPSA-N -1 1 276.155 -2.544 40 0 CAABMM O[C@@H]1O[C@H](n2ncc3c2nc[n-]c3=S)[C@@H](O)[C@H]1O ZINC000245232232 334185700 /nfs/dbraw/zinc/18/57/00/334185700.db2.gz RGWACYBBDSTWJK-CCCGMHFHSA-N -1 1 270.270 -1.316 40 0 CAABMM CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[n-]1 ZINC000005544763 295687869 /nfs/dbraw/zinc/68/78/69/295687869.db2.gz FLIVCEAGGFBUGB-GXTPVXIHSA-N -1 1 289.313 -1.657 40 0 CAABMM NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)[O-] ZINC000002561014 303367471 /nfs/dbraw/zinc/36/74/71/303367471.db2.gz BYYNJRSNDARRBX-YFKPBYRVSA-N -1 1 260.250 -3.104 40 0 CAABMM C[C@@H](NC(=O)[C@@H]1C[C@H](O)CN1C(=O)CN)C(=O)[O-] ZINC000005706631 296097619 /nfs/dbraw/zinc/09/76/19/296097619.db2.gz IYMJGOPMNWSYKR-VQVTYTSYSA-N -1 1 259.262 -2.504 40 0 CAABMM O=C1NC(=O)[C@](F)(n2cc(F)c(=O)[n-]c2=O)[C@@H](O)N1 ZINC000001639105 372755403 /nfs/dbraw/zinc/75/54/03/372755403.db2.gz NLAFMRFXDRRFSK-SPGJFGJESA-N -1 1 276.155 -2.544 40 0 CAABMM Nc1ccn(C[C@H](CO)OC[P@](=O)([O-])O)c(=O)n1 ZINC000028762983 372804307 /nfs/dbraw/zinc/80/43/07/372804307.db2.gz VWFCHDSQECPREK-ZCFIWIBFSA-N -1 1 279.189 -1.662 40 0 in-man CAABMM O=C([O-])[C@@H](C[C@@H]1C=NC=N1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000100498475 372898526 /nfs/dbraw/zinc/89/85/26/372898526.db2.gz DDQCRHMAPMBAFL-GJMOJQLCSA-N -1 1 266.257 -1.294 40 0 CAABMM O=C([O-])[C@H](C[C@@H]1C=NC=N1)NC(=O)[C@H]1CCC(=O)N1 ZINC000100498472 372899032 /nfs/dbraw/zinc/89/90/32/372899032.db2.gz DDQCRHMAPMBAFL-PRJMDXOYSA-N -1 1 266.257 -1.294 40 0 CAABMM O=C([O-])[C@@H](C[C@H]1C=NC=N1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000101656154 372900701 /nfs/dbraw/zinc/90/07/01/372900701.db2.gz DDQCRHMAPMBAFL-BIIVOSGPSA-N -1 1 266.257 -1.294 40 0 CAABMM O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000101656154 372900706 /nfs/dbraw/zinc/90/07/06/372900706.db2.gz DDQCRHMAPMBAFL-BIIVOSGPSA-N -1 1 266.257 -1.294 40 0 CAABMM O=C1CN([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)[N-]C1=O ZINC000104395189 372903046 /nfs/dbraw/zinc/90/30/46/372903046.db2.gz MOSMSZLADBRURI-FJDLHZNMSA-N -1 1 260.202 -3.454 40 0 CAABMM O=C1CN([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)[N-]C1=O ZINC000104395198 372903831 /nfs/dbraw/zinc/90/38/31/372903831.db2.gz MOSMSZLADBRURI-GCJQMDKQSA-N -1 1 260.202 -3.454 40 0 CAABMM O=C(NCO)N(CO)[C@]1(CO)C(=O)[N-]C(=O)N1CO ZINC000209933570 372905086 /nfs/dbraw/zinc/90/50/86/372905086.db2.gz CHUZDWOCSGISNS-QMMMGPOBSA-N -1 1 278.221 -3.912 40 0 CAABMM Nc1[n-]c(=O)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004018120 373054204 /nfs/dbraw/zinc/05/42/04/373054204.db2.gz MIKUYHXYGGJMLM-PXMDKTAGSA-N -1 1 283.244 -2.687 40 0 in-vitro CAABMM O=c1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]1 ZINC000004521966 373089183 /nfs/dbraw/zinc/08/91/83/373089183.db2.gz TVCBDTCUOVDLNZ-UISOVIGQSA-N -1 1 261.259 -2.088 40 0 CAABMM O=c1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=S)[n-]1 ZINC000004521968 373089329 /nfs/dbraw/zinc/08/93/29/373089329.db2.gz TVCBDTCUOVDLNZ-HTPUFBNKSA-N -1 1 261.259 -2.088 40 0 CAABMM O=c1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]1 ZINC000004521965 373089391 /nfs/dbraw/zinc/08/93/91/373089391.db2.gz TVCBDTCUOVDLNZ-HJEFZAFNSA-N -1 1 261.259 -2.088 40 0 CAABMM Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=S)[n-]c1=O ZINC000101254276 373241682 /nfs/dbraw/zinc/24/16/82/373241682.db2.gz SNNBPMAXGYBMHM-UTSKPXGSSA-N -1 1 274.298 -1.174 40 0 CAABMM O=C1NC(=O)[C@@](F)(n2cc(F)c(=O)[n-]c2=O)[C@@H](O)N1 ZINC000001639104 296358125 /nfs/dbraw/zinc/35/81/25/296358125.db2.gz NLAFMRFXDRRFSK-VHWMUFPASA-N -1 1 276.155 -2.544 40 0 CAABMM O[C@@H]1O[C@@H](n2ncc3c2nc[n-]c3=S)[C@@H](O)[C@@H]1O ZINC000005003146 296573963 /nfs/dbraw/zinc/57/39/63/296573963.db2.gz RGWACYBBDSTWJK-KTLDWYAMSA-N -1 1 270.270 -1.316 40 0 CAABMM Cn1c(=O)[n-]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O ZINC000004880251 170035428 /nfs/dbraw/zinc/03/54/28/170035428.db2.gz IVZZSSUMQQZPMW-FSIIMWSLSA-N -1 1 275.217 -4.153 40 0 CAABMM Cn1c(=O)[n-]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O ZINC000004880247 170035435 /nfs/dbraw/zinc/03/54/35/170035435.db2.gz IVZZSSUMQQZPMW-SLPGGIOYSA-N -1 1 275.217 -4.153 40 0 CAABMM Cn1c(=O)[n-]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O ZINC000004880253 170035622 /nfs/dbraw/zinc/03/56/22/170035622.db2.gz IVZZSSUMQQZPMW-BGPJRJDNSA-N -1 1 275.217 -4.153 40 0 CAABMM C[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000004899751 170037784 /nfs/dbraw/zinc/03/77/84/170037784.db2.gz KGGYQPXQVMSTRG-XVMARJQXSA-N -1 1 259.262 -2.504 40 0 CAABMM O[C@@H]1O[C@H](n2ncc3c2nc[n-]c3=S)[C@@H](O)[C@@H]1O ZINC000005003145 170053887 /nfs/dbraw/zinc/05/38/87/170053887.db2.gz RGWACYBBDSTWJK-YSPBZLIWSA-N -1 1 270.270 -1.316 40 0 CAABMM Cn1cnc2c([n-]c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=N ZINC000005082171 170064701 /nfs/dbraw/zinc/06/47/01/170064701.db2.gz TTWCJHXENGCVEX-WDHZHIADSA-N -1 1 297.271 -2.846 40 0 CAABMM O=C([O-])[C@H](C[C@H]1C=NC=N1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000005133418 170069705 /nfs/dbraw/zinc/06/97/05/170069705.db2.gz DDQCRHMAPMBAFL-FXQIFTODSA-N -1 1 266.257 -1.294 40 0 CAABMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000005133418 170069707 /nfs/dbraw/zinc/06/97/07/170069707.db2.gz DDQCRHMAPMBAFL-FXQIFTODSA-N -1 1 266.257 -1.294 40 0 CAABMM NC(=O)CCN(CCCS(=O)(=O)[O-])CC(N)=O ZINC000005369056 170089989 /nfs/dbraw/zinc/08/99/89/170089989.db2.gz ARUABSIQZCFQIN-UHFFFAOYSA-N -1 1 267.307 -2.073 40 0 CAABMM CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[n-]1 ZINC000005544764 170111292 /nfs/dbraw/zinc/11/12/92/170111292.db2.gz FLIVCEAGGFBUGB-XCBZGROMSA-N -1 1 289.313 -1.657 40 0 CAABMM Nc1cc(=O)[n-]c(S[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n1 ZINC000008627910 170343418 /nfs/dbraw/zinc/34/34/18/170343418.db2.gz IAWBRLLEDFEHGP-MRNHWOGBSA-N -1 1 275.286 -2.117 40 0 CAABMM NCC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000013507691 303366556 /nfs/dbraw/zinc/36/65/56/303366556.db2.gz SZEOBSAZWJLOGY-CIUDSAMLSA-N -1 1 285.300 -2.018 40 0 CAABMM NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000004899434 303366583 /nfs/dbraw/zinc/36/65/83/303366583.db2.gz SZEOBSAZWJLOGY-VGMNWLOBSA-N -1 1 285.300 -2.018 40 0 CAABMM CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[n-]c(=O)c21 ZINC000013543159 545571672 /nfs/dbraw/zinc/57/16/72/545571672.db2.gz ZBDDPUHBOFHFRK-KQYNXXCUSA-N -1 1 299.287 -2.995 40 0 CAABMM CC[N-]S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000085397275 179049939 /nfs/dbraw/zinc/04/99/39/179049939.db2.gz YFGMBCXZBUFYSQ-UHFFFAOYSA-N -1 1 262.291 -2.036 40 0 CAABMM Cn1c(N)c(S(=O)(=O)[N-]C2CC2)c(=O)n(C)c1=O ZINC000085397278 179049855 /nfs/dbraw/zinc/04/98/55/179049855.db2.gz MMTVOCSMIBQSDE-UHFFFAOYSA-N -1 1 274.302 -1.893 40 0 CAABMM C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1C(=O)CN)C(=O)[O-] ZINC000005706630 299216396 /nfs/dbraw/zinc/21/63/96/299216396.db2.gz IYMJGOPMNWSYKR-ACZMJKKPSA-N -1 1 259.262 -2.504 40 0 CAABMM CSCC[C@H](NC(=O)CNC(=O)CN)C(=O)[O-] ZINC000002390902 372761655 /nfs/dbraw/zinc/76/16/55/372761655.db2.gz 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O=C1CN([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)[N-]C1=O ZINC000104395201 372903194 /nfs/dbraw/zinc/90/31/94/372903194.db2.gz MOSMSZLADBRURI-SKHQTKALSA-N -1 1 260.202 -3.454 40 0 CAABMM O=C(NCO)N(CO)[C@@]1(CO)C(=O)[N-]C(=O)N1CO ZINC000209933603 372905032 /nfs/dbraw/zinc/90/50/32/372905032.db2.gz CHUZDWOCSGISNS-MRVPVSSYSA-N -1 1 278.221 -3.912 40 0 CAABMM N[C@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000001635635 373008563 /nfs/dbraw/zinc/00/85/63/373008563.db2.gz NAXPHWZXEXNDIW-SNVBAGLBSA-N -1 1 279.296 -1.127 40 0 CAABMM Nc1[n-]c(=O)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004018121 373053832 /nfs/dbraw/zinc/05/38/32/373053832.db2.gz MIKUYHXYGGJMLM-HAVMAKPUSA-N -1 1 283.244 -2.687 40 0 in-vitro CAABMM Nc1[n-]c(=O)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004018122 373053892 /nfs/dbraw/zinc/05/38/92/373053892.db2.gz MIKUYHXYGGJMLM-HFXAWCPLSA-N -1 1 283.244 -2.687 40 0 in-vitro CAABMM Nc1[n-]c(=O)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004018123 373055211 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