smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(N2CCOCC2)nc(N(CCO)CCO)c1[N+](=O)[O-] ZINC000004364996 375967091 /nfs/dbraw/zinc/96/70/91/375967091.db2.gz PDOWVDDFBBADHU-UHFFFAOYSA-N 0 0 327.341 -0.679 50 5 EBBARN COC(=O)C1=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@]2(C)NN1 ZINC000004380623 375969233 /nfs/dbraw/zinc/96/92/33/375969233.db2.gz SSSSKXJNQLYSNI-LKFCYVNXSA-N 0 0 332.272 -0.025 50 5 EBBARN CCN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000005038993 376786318 /nfs/dbraw/zinc/78/63/18/376786318.db2.gz MUDBWLVWEUMMFB-LLVKDONJSA-N 0 0 343.361 -0.208 50 5 EBBARN CCNC(=O)NC(=O)CN1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000026483931 380775980 /nfs/dbraw/zinc/77/59/80/380775980.db2.gz QDVKHZYBFZSHJZ-UHFFFAOYSA-N 0 0 336.352 -0.043 50 5 EBBARN Cn1c2ncn(CCn3cc([N+](=O)[O-])ccc3=O)c2c(=O)n(C)c1=O ZINC000031672127 202208129 /nfs/dbraw/zinc/20/81/29/202208129.db2.gz ONGLQADZQPMEFO-UHFFFAOYSA-N 0 0 346.303 -0.796 50 5 EBBARN O=C(OCC(F)([N+](=O)[O-])[N+](=O)[O-])OCC(F)([N+](=O)[O-])[N+](=O)[O-] ZINC000073337075 203263632 /nfs/dbraw/zinc/26/36/32/203263632.db2.gz BPMXMXFLNKOZJI-UHFFFAOYSA-N 0 0 334.100 -0.507 50 5 EBBARN CC(C)C[C@H](CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])NC(=O)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000242191417 380272222 /nfs/dbraw/zinc/27/22/22/380272222.db2.gz XFJLCYHAYOZKJN-LDMBFOFVSA-N 0 0 342.352 -0.036 50 5 EBBARN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCOC[C@H]1C(N)=O ZINC000095455720 419044940 /nfs/dbraw/zinc/04/49/40/419044940.db2.gz YDJNJMXUNJGHAE-JTQLQIEISA-N 0 0 329.334 -0.222 50 5 EBBARN C[C@]1(O)CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000253418458 420853225 /nfs/dbraw/zinc/85/32/25/420853225.db2.gz QBQCDQBMPGJEGO-ZDUSSCGKSA-N 0 0 343.361 -0.144 50 5 EBBARN CN(C)c1ccc(C(=O)NCCNS(C)(=O)=O)cc1[N+](=O)[O-] ZINC000029678990 202190634 /nfs/dbraw/zinc/19/06/34/202190634.db2.gz MBPTZBMQSZBQKU-UHFFFAOYSA-N 0 0 330.366 -0.060 50 5 EBBARN CC[C@@H]1C(=O)NCCN1c1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 ZINC000589114177 377399332 /nfs/dbraw/zinc/39/93/32/377399332.db2.gz XWJREEVADAXXFF-SECBINFHSA-N 0 0 328.350 -0.043 50 5 EBBARN O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)ccc1Cl ZINC000252320833 379800178 /nfs/dbraw/zinc/80/01/78/379800178.db2.gz WOIMUEYYWUIYDQ-IYKVGLELSA-N 0 0 334.712 -0.540 50 5 EBBARN O=C(COC(=O)c1ccc([N+](=O)[O-])o1)N[C@H]1CCS(=O)(=O)C1 ZINC000008684899 379837407 /nfs/dbraw/zinc/83/74/07/379837407.db2.gz HSJCIUDXLNMNBA-ZETCQYMHSA-N 0 0 332.290 -0.352 50 5 EBBARN Cn1cnc([N+](=O)[O-])c1N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000044874444 294459731 /nfs/dbraw/zinc/45/97/31/294459731.db2.gz OACIJGGAKKTENO-JTQLQIEISA-N 0 0 329.382 -0.363 50 5 EBBARN O=C(Cn1cnc([N+](=O)[O-])c1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000025586562 202133375 /nfs/dbraw/zinc/13/33/75/202133375.db2.gz FSEGWVNZWNSUHP-JTQLQIEISA-N 0 0 328.350 -0.031 50 5 EBBARN O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1 ZINC000034301483 202272091 /nfs/dbraw/zinc/27/20/91/202272091.db2.gz PJCVBKZRKNFZOD-ZIQFBCGOSA-N 0 0 335.696 -0.573 50 5 in-vitro EBBARN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1 ZINC000059859744 376188262 /nfs/dbraw/zinc/18/82/62/376188262.db2.gz PJCVBKZRKNFZOD-RMPHRYRLSA-N 0 0 335.696 -0.573 50 5 EBBARN Cn1c(N)c(C(=O)COc2ccccc2[N+](=O)[O-])c(=O)n(C)c1=O ZINC000006547754 381861285 /nfs/dbraw/zinc/86/12/85/381861285.db2.gz VNPXOWCOHOVEDN-UHFFFAOYSA-N 0 0 334.288 -0.164 50 5 EBBARN CCN1CCN(c2nc(N3CCOCC3)nc(N)c2[N+](=O)[O-])CC1 ZINC000005033251 273666917 /nfs/dbraw/zinc/66/69/17/273666917.db2.gz XSUQDTOPZOFICM-UHFFFAOYSA-N 0 0 337.384 -0.055 50 5 EBBARN Cn1c2c(c(N)c([N+](=O)[O-])c(=O)n2-c2ccccc2)c(=O)n(C)c1=O ZINC000003958026 274887675 /nfs/dbraw/zinc/88/76/75/274887675.db2.gz DKVSPAXVKCIHCX-UHFFFAOYSA-N 0 0 343.299 -0.122 50 5 EBBARN CS(=O)(=O)N1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 ZINC000016738359 277497311 /nfs/dbraw/zinc/49/73/11/277497311.db2.gz GYWRHUVLCZSUIL-UHFFFAOYSA-N 0 0 328.350 -0.225 50 5 EBBARN Nc1nc(NCCCN2CCOCC2)nc(NCCO)c1[N+](=O)[O-] ZINC000020358279 202039596 /nfs/dbraw/zinc/03/95/96/202039596.db2.gz RYOUJPBAONDIBR-UHFFFAOYSA-N 0 0 341.372 -0.495 50 5 EBBARN Cn1c(=O)c2c(=O)c([N+](=O)[O-])c(N3CCOCC3)[nH]c2n(C)c1=O ZINC000135688678 376755760 /nfs/dbraw/zinc/75/57/60/376755760.db2.gz JGJTWYWDJCEFII-UHFFFAOYSA-N 0 0 337.292 -0.917 50 5 EBBARN Nc1nc(NCCN2CCOCC2)nc(NCCO)c1[N+](=O)[O-] ZINC000020502439 202046918 /nfs/dbraw/zinc/04/69/18/202046918.db2.gz SRKSVBCTLRCHNO-UHFFFAOYSA-N 0 0 327.345 -0.885 50 5 EBBARN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(Cl)c1 ZINC000034007573 202271869 /nfs/dbraw/zinc/27/18/69/202271869.db2.gz PJCVBKZRKNFZOD-YBXAARCKSA-N 0 0 335.696 -0.573 50 5 EBBARN O=C1N=c2ccc([N+](=O)[O-])cc2=C1NNC(=S)NC[C@@H]1CCCO1 ZINC000100563560 203995465 /nfs/dbraw/zinc/99/54/65/203995465.db2.gz HBWHEPPUFSMIOX-VIFPVBQESA-N 0 0 349.372 -0.990 50 5 EBBARN COC(=O)C1=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@]2(C)NN1 ZINC000004380622 375969312 /nfs/dbraw/zinc/96/93/12/375969312.db2.gz SSSSKXJNQLYSNI-XPTSAGLGSA-N 0 0 332.272 -0.025 50 5 EBBARN CS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000000120046 376615069 /nfs/dbraw/zinc/61/50/69/376615069.db2.gz UBOOSSZYGIMOKF-UHFFFAOYSA-N 0 0 349.390 -0.139 50 5 EBBARN Cn1cnc([N+](=O)[O-])c1N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000044874439 279385395 /nfs/dbraw/zinc/38/53/95/279385395.db2.gz OACIJGGAKKTENO-SNVBAGLBSA-N 0 0 329.382 -0.363 50 5 EBBARN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C[C@@H](O)CO)CC2)c1 ZINC000084379959 376535306 /nfs/dbraw/zinc/53/53/06/376535306.db2.gz INJKGHSDITUVPB-GFCCVEGCSA-N 0 0 345.377 -0.746 50 5 EBBARN NC(=O)Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1ccccc1 ZINC000003612193 205667311 /nfs/dbraw/zinc/66/73/11/205667311.db2.gz JZKLWGUYTKWSCU-UHFFFAOYSA-N 0 0 347.320 -0.202 50 5 EBBARN O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002638204 379598103 /nfs/dbraw/zinc/59/81/03/379598103.db2.gz FTHKCTBVAMXRML-UHFFFAOYSA-N 0 0 334.244 -0.233 50 5 EBBARN CN1CCN(c2nc(NCCOCCO)nc(N)c2[N+](=O)[O-])CC1 ZINC000009159588 379957114 /nfs/dbraw/zinc/95/71/14/379957114.db2.gz JXUFSXGRUBMXSD-UHFFFAOYSA-N 0 0 341.372 -0.860 50 5 EBBARN COC(=O)CS(=O)(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000001794486 381307095 /nfs/dbraw/zinc/30/70/95/381307095.db2.gz HKKLFINOUBKXPO-UHFFFAOYSA-N 0 0 337.331 -0.055 50 5 EBBARN O=C1N=c2ccccc2=C1NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006062568 381551312 /nfs/dbraw/zinc/55/13/12/381551312.db2.gz XLVYMOZJSCGTEU-UHFFFAOYSA-N 0 0 346.324 -0.654 50 5 EBBARN O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c1 ZINC000022054772 212274092 /nfs/dbraw/zinc/27/40/92/212274092.db2.gz PJCVBKZRKNFZOD-GCHJQGSQSA-N 0 0 335.696 -0.573 50 5 EBBARN Nc1nc(NCCOCCO)nc(NC[C@H]2CCCO2)c1[N+](=O)[O-] ZINC000009161203 211047010 /nfs/dbraw/zinc/04/70/10/211047010.db2.gz JGKGFSBPVWJYGU-SECBINFHSA-N 0 0 342.356 -0.021 50 5 EBBARN COC(=O)[C@H]1C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1 ZINC000369099070 379377130 /nfs/dbraw/zinc/37/71/30/379377130.db2.gz HEZXPCZSJFVDTG-GZMMTYOYSA-N 0 0 329.334 -0.223 50 5 EBBARN O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1Cl ZINC000252320837 379799671 /nfs/dbraw/zinc/79/96/71/379799671.db2.gz WOIMUEYYWUIYDQ-YBXAARCKSA-N 0 0 334.712 -0.540 50 5 EBBARN C[C@@]1(O)CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000253418455 420853700 /nfs/dbraw/zinc/85/37/00/420853700.db2.gz QBQCDQBMPGJEGO-CYBMUJFWSA-N 0 0 343.361 -0.144 50 5 EBBARN CN1CCN(c2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)CC1 ZINC000005119829 277113788 /nfs/dbraw/zinc/11/37/88/277113788.db2.gz UEKWTTNJIUMXEB-UHFFFAOYSA-N 0 0 336.400 -0.529 50 5 EBBARN Cn1c(=O)cc(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(C)c1=O ZINC000010619882 211182941 /nfs/dbraw/zinc/18/29/41/211182941.db2.gz SGTVJDOSUSUZGQ-UHFFFAOYSA-N 0 0 344.283 -0.212 50 5 EBBARN Cn1c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc2n(C)c1=O ZINC000019868587 379491562 /nfs/dbraw/zinc/49/15/62/379491562.db2.gz DAJDMRZCODRJLG-UHFFFAOYSA-N 0 0 335.364 -0.101 50 5 EBBARN CCOc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])c1 ZINC000245232491 379918734 /nfs/dbraw/zinc/91/87/34/379918734.db2.gz WBWUDFNTAWEUMS-XHJNMGKDSA-N 0 0 344.320 -0.795 50 5 biogenic EBBARN O=C(Cn1cnc([N+](=O)[O-])n1)N1CC(=O)NC(=O)C12CCCCC2 ZINC000069780645 379970640 /nfs/dbraw/zinc/97/06/40/379970640.db2.gz LQLYGZMYOVCXSR-UHFFFAOYSA-N 0 0 336.308 -0.626 50 5 EBBARN COC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])CN1 ZINC000725374564 650036706 /nfs/dbraw/zinc/03/67/06/650036706.db2.gz PYUYUCQVEVJREN-BDAKNGLRSA-N 0 0 329.334 -0.223 50 5 EBBARN COC(=O)C1=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@]2(C)NN1 ZINC000004380626 210183964 /nfs/dbraw/zinc/18/39/64/210183964.db2.gz SSSSKXJNQLYSNI-YMTOWFKASA-N 0 0 332.272 -0.025 50 5 EBBARN CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(C(C)=O)CC2)N1C ZINC000003190071 209974548 /nfs/dbraw/zinc/97/45/48/209974548.db2.gz ZRBRGZRZDYYNND-UHFFFAOYSA-N 0 0 340.340 -0.403 50 5 EBBARN Cn1c(=O)cc(Cn2cc([N+](=O)[O-])cc(Cl)c2=O)n(C)c1=O ZINC000078822888 217129386 /nfs/dbraw/zinc/12/93/86/217129386.db2.gz LLHBSRHFAQONLB-UHFFFAOYSA-N 0 0 326.696 -0.144 50 5 EBBARN NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCN1CCOCC1 ZINC000015208307 379208401 /nfs/dbraw/zinc/20/84/01/379208401.db2.gz BHFJAMACHSQWIU-UHFFFAOYSA-N 0 0 330.366 -0.014 50 5 EBBARN CS(=O)(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000017072535 379758368 /nfs/dbraw/zinc/75/83/68/379758368.db2.gz YYZIUOWYKDXGAL-UHFFFAOYSA-N 0 0 349.390 -0.139 50 5 EBBARN Nc1nc(NCCOCCO)nc(N2CCOCC2)c1[N+](=O)[O-] ZINC000009161394 379957502 /nfs/dbraw/zinc/95/75/02/379957502.db2.gz FSECQEASMRKSIN-UHFFFAOYSA-N 0 0 328.329 -0.776 50 5 EBBARN CC(C)C[C@H](CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000242191418 380272186 /nfs/dbraw/zinc/27/21/86/380272186.db2.gz XFJLCYHAYOZKJN-PZWNZHSQSA-N 0 0 342.352 -0.036 50 5 EBBARN CCN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)[C@H]1CCS(=O)(=O)C1 ZINC000005038994 210371010 /nfs/dbraw/zinc/37/10/10/210371010.db2.gz MUDBWLVWEUMMFB-NSHDSACASA-N 0 0 343.361 -0.208 50 5 EBBARN NC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1 ZINC000046230547 295149911 /nfs/dbraw/zinc/14/99/11/295149911.db2.gz GIHLIPFYMYVINL-QMMMGPOBSA-N 0 0 328.350 -0.056 50 5 EBBARN O=C(NCC(CN1CCOCC1)([N+](=O)[O-])[N+](=O)[O-])c1ccccc1 ZINC000019321419 376649177 /nfs/dbraw/zinc/64/91/77/376649177.db2.gz GKPNORVROAOFFN-UHFFFAOYSA-N 0 0 338.320 -0.002 50 5 EBBARN O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)Nc2ccc3nnnn3n2)cc1 ZINC000012804260 379446233 /nfs/dbraw/zinc/44/62/33/379446233.db2.gz JGXFCTDTSNKCAZ-MFKMUULPSA-N 0 0 331.292 -0.066 50 5 EBBARN O=c1[nH]c2cc([N+](=O)[O-])c(N(CCO)CCO)c([N+](=O)[O-])c2[nH]1 ZINC000005596802 210497015 /nfs/dbraw/zinc/49/70/15/210497015.db2.gz YKTFOXDSBGSDCM-UHFFFAOYSA-N 0 0 327.253 -0.536 50 5 EBBARN O=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])n[nH]2)CC1)N1CCCC1 ZINC000242302124 279771347 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