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(Br)CNC(=O)NCC[N@H+]1CCCOCC1 ZINC000187045354 396362564 /nfs/dbraw/zinc/36/25/64/396362564.db2.gz XLMCSVVNRTWESI-UHFFFAOYSA-N 1 1 306.204 0.917 50 30 DCEAMO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CC[C@@H](CN2CCOCC2)C1 ZINC000195530846 416326813 /nfs/dbraw/zinc/32/68/13/416326813.db2.gz VOYDEGBTXCQRHL-RDJZCZTQSA-N 1 1 322.453 0.695 50 30 DCEAMO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CC[C@@H](CN2CCOCC2)C1 ZINC000195530846 416326814 /nfs/dbraw/zinc/32/68/14/416326814.db2.gz VOYDEGBTXCQRHL-RDJZCZTQSA-N 1 1 322.453 0.695 50 30 DCEAMO C=CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CC)n(C)c1=O ZINC000008706117 273487083 /nfs/dbraw/zinc/48/70/83/273487083.db2.gz UGIFNWPXLCZNSI-UHFFFAOYSA-N 1 1 302.338 0.299 50 30 DCEAMO C[C@H](C[N@H+]1CCC[C@H](C)C1)NS(=O)(=O)N(C)CCC#N ZINC000215653333 395836705 /nfs/dbraw/zinc/83/67/05/395836705.db2.gz OYRMBCHAKPKTDM-QWHCGFSZSA-N 1 1 302.444 0.787 50 30 DCEAMO C[C@@H](Oc1ccccc1C#N)C(=O)N1CC[NH+](C[C@H](C)O)CC1 ZINC000071871200 396120753 /nfs/dbraw/zinc/12/07/53/396120753.db2.gz NSCYMINTVGOSLA-UONOGXRCSA-N 1 1 317.389 0.851 50 30 DCEAMO C[C@@](C#N)(NC(=O)C[N@@H+]1CCCC[C@@H]1Cn1cncn1)C1CC1 ZINC000069528773 396081819 /nfs/dbraw/zinc/08/18/19/396081819.db2.gz KFOYGEDDQUIQBP-ZBFHGGJFSA-N 1 1 316.409 0.941 50 30 DCEAMO C[C@@](C#N)(NC(=O)C[N@H+]1CCCC[C@@H]1Cn1cncn1)C1CC1 ZINC000069528773 396081821 /nfs/dbraw/zinc/08/18/21/396081821.db2.gz KFOYGEDDQUIQBP-ZBFHGGJFSA-N 1 1 316.409 0.941 50 30 DCEAMO C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3C)n(C)c1=O ZINC000010335111 273487466 /nfs/dbraw/zinc/48/74/66/273487466.db2.gz TVBMSPXYPHKMDW-SECBINFHSA-N 1 1 302.338 0.469 50 30 DCEAMO COCC[N@@H+]1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)C[C@H]1C ZINC000069841349 523854438 /nfs/dbraw/zinc/85/44/38/523854438.db2.gz JVACHSIUWZFHTE-CJNGLKHVSA-N 1 1 308.426 0.447 50 30 DCEAMO COCC[N@H+]1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)C[C@H]1C ZINC000069841349 523854440 /nfs/dbraw/zinc/85/44/40/523854440.db2.gz JVACHSIUWZFHTE-CJNGLKHVSA-N 1 1 308.426 0.447 50 30 DCEAMO C=CCN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(CC=C)c(=O)n1C ZINC000005148169 181209488 /nfs/dbraw/zinc/20/94/88/181209488.db2.gz RFOWMRMXLMFWMK-UHFFFAOYSA-N 1 1 314.349 0.465 50 30 DCEAMO Cn1cc([C@H]2CCC[N@H+]2CCC(=O)N(CC#N)CC#N)cn1 ZINC000069697413 396087150 /nfs/dbraw/zinc/08/71/50/396087150.db2.gz WSBSKRFLDIPPBX-CQSZACIVSA-N 1 1 300.366 0.823 50 30 DCEAMO COCCN1C(=O)[C@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@H]2C1=O ZINC000169751592 396091211 /nfs/dbraw/zinc/09/12/11/396091211.db2.gz BVTNEVASAOYWBR-GASCZTMLSA-N 1 1 313.357 0.621 50 30 DCEAMO CC(C)C(=O)N1CCC[N@@H+]([C@@H](C)C(=O)N(C)CCC#N)CC1 ZINC000072291823 396129802 /nfs/dbraw/zinc/12/98/02/396129802.db2.gz QWIJNMGMTKDWRH-AWEZNQCLSA-N 1 1 308.426 0.937 50 30 DCEAMO CC(C)C(=O)N1CCC[N@H+]([C@@H](C)C(=O)N(C)CCC#N)CC1 ZINC000072291823 396129803 /nfs/dbraw/zinc/12/98/03/396129803.db2.gz QWIJNMGMTKDWRH-AWEZNQCLSA-N 1 1 308.426 0.937 50 30 DCEAMO CCn1cc(C[NH+]2CCC(NS(C)(=O)=O)CC2)cc1C#N ZINC000077376241 396220435 /nfs/dbraw/zinc/22/04/35/396220435.db2.gz QOXDJKCGNZVUHH-UHFFFAOYSA-N 1 1 310.423 0.893 50 30 DCEAMO CC(C)N1C(=O)N[C@@]2(CC[N@@H+](CCn3cc(C#N)cn3)C2)C1=O ZINC000084597381 545702711 /nfs/dbraw/zinc/70/27/11/545702711.db2.gz GFMIPGDPGKUOBO-OAHLLOKOSA-N 1 1 316.365 0.159 50 30 DCEAMO N#Cc1ccc(OCC[N@@H+]2CCO[C@H](Cn3cncn3)C2)cc1 ZINC000072253363 191086906 /nfs/dbraw/zinc/08/69/06/191086906.db2.gz NWVXMGQZIXMFFQ-INIZCTEOSA-N 1 1 313.361 0.930 50 30 DCEAMO N#Cc1ccc(OCC[N@H+]2CCO[C@H](Cn3cncn3)C2)cc1 ZINC000072253363 191086908 /nfs/dbraw/zinc/08/69/08/191086908.db2.gz NWVXMGQZIXMFFQ-INIZCTEOSA-N 1 1 313.361 0.930 50 30 DCEAMO [NH2+]=C(NCC1(CN2CCOCC2)CCCCC1)N1CCOCC1 ZINC000095964291 415568453 /nfs/dbraw/zinc/56/84/53/415568453.db2.gz SBYFLZYYLWRIHG-UHFFFAOYSA-N 1 1 324.469 0.916 50 30 DCEAMO C=C(C)CN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(CC)c(=O)n1C ZINC000010328986 273483290 /nfs/dbraw/zinc/48/32/90/273483290.db2.gz 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ZINC000048325097 415292181 /nfs/dbraw/zinc/29/21/81/415292181.db2.gz HHVJMIMWGODUES-SNVBAGLBSA-N 1 1 316.365 0.209 50 30 DCEAMO C[C@@H](C[N@H+]1CCC[C@H](C)C1)NS(=O)(=O)N(C)CCC#N ZINC000252586303 416334618 /nfs/dbraw/zinc/33/46/18/416334618.db2.gz OYRMBCHAKPKTDM-STQMWFEESA-N 1 1 302.444 0.787 50 30 DCEAMO C=CCCS(=O)(=O)N1CC[C@@H](N2CC[NH+](C)CC2)[C@H](C)C1 ZINC000253417055 416334695 /nfs/dbraw/zinc/33/46/95/416334695.db2.gz QWQWOAZJAGGGBN-HUUCEWRRSA-N 1 1 315.483 0.850 50 30 DCEAMO C[C@H]1CN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CC[NH2+]1 ZINC000237692675 202329897 /nfs/dbraw/zinc/32/98/97/202329897.db2.gz ZYKICXBQQDLTOS-QMMMGPOBSA-N 1 1 301.318 0.819 50 30 DCEAMO COCC[N@@H+](C)C[C@H]1C[C@H](CO)CN(c2cccc(C#N)n2)C1 ZINC000091933617 193128836 /nfs/dbraw/zinc/12/88/36/193128836.db2.gz JCRRPYXVOTXUIK-CABCVRRESA-N 1 1 318.421 0.966 50 30 DCEAMO Cc1cccc(C[NH+]2CCN(C(=O)Cn3cnc(C#N)n3)CC2)c1 ZINC000014143942 395689264 /nfs/dbraw/zinc/68/92/64/395689264.db2.gz FKZVPKBWNGXNNW-UHFFFAOYSA-N 1 1 324.388 0.803 50 30 DCEAMO Cc1ccc(C#N)c(N(C)C[C@H](O)C[NH+]2CCN(C)CC2)n1 ZINC000195575285 395832389 /nfs/dbraw/zinc/83/23/89/395832389.db2.gz GPYFVRMSIZFCGW-HNNXBMFYSA-N 1 1 303.410 0.306 50 30 DCEAMO COCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)C[C@H]1CO ZINC000253413106 396027642 /nfs/dbraw/zinc/02/76/42/396027642.db2.gz TUNAMIIMDICPJS-LSDHHAIUSA-N 1 1 303.362 0.114 50 30 DCEAMO C#CCC[N@H+](C)CC(=O)N1CCN(c2nccc(OC)n2)CC1 ZINC000072284304 396129851 /nfs/dbraw/zinc/12/98/51/396129851.db2.gz VKUSFGXHANWWPA-UHFFFAOYSA-N 1 1 317.393 0.089 50 30 DCEAMO C=C(C)CN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000005147995 415132945 /nfs/dbraw/zinc/13/29/45/415132945.db2.gz CJWVXUFFFDPYLK-SNVBAGLBSA-N 1 1 316.365 0.767 50 30 DCEAMO C#CCNC(=O)C[NH+]1CCC(NC(=O)NC2CCCCC2)CC1 ZINC000055028377 415330039 /nfs/dbraw/zinc/33/00/39/415330039.db2.gz LDNCASUWKFKCQP-UHFFFAOYSA-N 1 1 320.437 0.832 50 30 DCEAMO CC[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CC[N@H+]1C[C@H](C)O ZINC000239667117 416330222 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415453118 /nfs/dbraw/zinc/45/31/18/415453118.db2.gz FPFWABMRFOKWKZ-HZPDHXFCSA-N 1 1 322.453 0.934 50 30 DCEAMO CO[C@H]1CCC[N@@H+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 ZINC000091555002 337380888 /nfs/dbraw/zinc/38/08/88/337380888.db2.gz JBOXPYQCKJIKLE-JKSUJKDBSA-N 1 1 322.453 0.790 50 30 DCEAMO CN(CC(=O)N[C@](C)(C#N)C1CC1)CC1CC[NH+](CCO)CC1 ZINC000069628256 522496194 /nfs/dbraw/zinc/49/61/94/522496194.db2.gz WFARXDIMZSTCAT-QGZVFWFLSA-N 1 1 322.453 0.431 50 30 DCEAMO C[N@@H+](CCO)C[C@@H]1CN(C(=O)c2ccccc2C#N)C[C@@H]1CO ZINC000091391394 193050868 /nfs/dbraw/zinc/05/08/68/193050868.db2.gz OVQPPEGTLKPJNR-HUUCEWRRSA-N 1 1 317.389 0.163 50 30 DCEAMO CS(=O)(=O)CC[N@@H+]1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000065492337 184354220 /nfs/dbraw/zinc/35/42/20/184354220.db2.gz VMSUQYJWYNPYMB-CYBMUJFWSA-N 1 1 308.407 0.732 50 30 DCEAMO CS(=O)(=O)CC[N@H+]1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000065492337 184354222 /nfs/dbraw/zinc/35/42/22/184354222.db2.gz VMSUQYJWYNPYMB-CYBMUJFWSA-N 1 1 308.407 0.732 50 30 DCEAMO 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307.438 0.960 50 30 DCEAMO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC(N2CCOCC2)CC1 ZINC000820478085 758141194 /nfs/dbraw/zinc/14/11/94/758141194.db2.gz SROXHTFRAXYMNY-INIZCTEOSA-N 1 1 307.438 0.960 50 30 DCEAMO C#CCCC1(CCC(=O)NC2CC[NH+](CC(N)=O)CC2)N=N1 ZINC000952883039 768950857 /nfs/dbraw/zinc/95/08/57/768950857.db2.gz UBELZVSCRZTPEO-UHFFFAOYSA-N 1 1 305.382 0.408 50 30 DCEAMO CC(C)(C#N)CCC[N@H+]1CCC[C@H](CNS(N)(=O)=O)C1 ZINC000078972625 185138020 /nfs/dbraw/zinc/13/80/20/185138020.db2.gz YFJXZJWCKNGLDA-GFCCVEGCSA-N 1 1 302.444 0.821 50 30 DCEAMO C[N@H+]1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000020536371 182228263 /nfs/dbraw/zinc/22/82/63/182228263.db2.gz OMWNVFHAVDSXLZ-SFHVURJKSA-N 1 1 302.418 0.919 50 30 DCEAMO CN1CC[N@H+](Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000020536371 182228264 /nfs/dbraw/zinc/22/82/64/182228264.db2.gz OMWNVFHAVDSXLZ-SFHVURJKSA-N 1 1 302.418 0.919 50 30 DCEAMO CN1CC[N@@H+](Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000020536371 182228267 /nfs/dbraw/zinc/22/82/67/182228267.db2.gz 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322.453 0.982 50 30 DCEAMO C[C@@H](O)C[NH+]1CCN(C(=O)[C@H](C)Oc2ccccc2C#N)CC1 ZINC000071871203 396120269 /nfs/dbraw/zinc/12/02/69/396120269.db2.gz NSCYMINTVGOSLA-KGLIPLIRSA-N 1 1 317.389 0.851 50 30 DCEAMO CN(CCC#N)C(=O)C[NH+]1CCC(N2CCN(C)C2=O)CC1 ZINC000075131467 396176901 /nfs/dbraw/zinc/17/69/01/396176901.db2.gz QQAFCADBVANPRM-UHFFFAOYSA-N 1 1 307.398 0.190 50 30 DCEAMO COCCOCCCNC(NC[C@@H]1CCCN1C)=[NH+]C1CC1 ZINC000076016566 396192022 /nfs/dbraw/zinc/19/20/22/396192022.db2.gz HFKQUWONYPDSOZ-HNNXBMFYSA-N 1 1 312.458 0.831 50 30 DCEAMO C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@H]1C[N@H+]2CCC[C@H]2CO1 ZINC000107579129 415669202 /nfs/dbraw/zinc/66/92/02/415669202.db2.gz DJDRBLJWNHGFOB-JYJNAYRXSA-N 1 1 321.421 0.673 50 30 DCEAMO C=CCNC(=O)CN1CC[NH+](C[C@H](O)c2cccs2)CC1 ZINC000026910366 518889792 /nfs/dbraw/zinc/88/97/92/518889792.db2.gz VBTDGUBJJTYXNN-ZDUSSCGKSA-N 1 1 309.435 0.701 50 30 DCEAMO CC(C)C[N@@H+]1CCO[C@H](CNCC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000069517746 528019361 /nfs/dbraw/zinc/01/93/61/528019361.db2.gz XEVUYNJLVGTJBH-WBVHZDCISA-N 1 1 324.469 0.987 50 30 DCEAMO CC(C)C[N@H+]1CCO[C@H](CNCC(=O)N[C@@](C)(C#N)C(C)C)C1 ZINC000069517746 528019372 /nfs/dbraw/zinc/01/93/72/528019372.db2.gz XEVUYNJLVGTJBH-WBVHZDCISA-N 1 1 324.469 0.987 50 30 DCEAMO CN(C[C@H](O)C[NH+]1CCN(C)CC1)c1ccc(Cl)c(C#N)n1 ZINC000079017036 396260240 /nfs/dbraw/zinc/26/02/40/396260240.db2.gz NBJHDXIZAGEICU-LBPRGKRZSA-N 1 1 323.828 0.651 50 30 DCEAMO C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)[N@H+]1CCCC[C@H]1C ZINC000242273614 416330494 /nfs/dbraw/zinc/33/04/94/416330494.db2.gz YELMVMQQKIRPDN-VXGBXAGGSA-N 1 1 319.409 0.630 50 30 DCEAMO C=CCNC(=O)CN1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000023266450 518889770 /nfs/dbraw/zinc/88/97/70/518889770.db2.gz PPUKUYGKVCBCEF-INIZCTEOSA-N 1 1 303.406 0.640 50 30 DCEAMO C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC[N@H+](CC(N)=O)C1 ZINC000670449745 547096219 /nfs/dbraw/zinc/09/62/19/547096219.db2.gz AXBKPGQVGLSXII-CYBMUJFWSA-N 1 1 309.410 0.183 50 30 DCEAMO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)N1CCOCC1 ZINC000004318489 181097396 /nfs/dbraw/zinc/09/73/96/181097396.db2.gz ZWFURKDEOSZDCM-UHFFFAOYSA-N 1 1 308.294 0.878 50 30 DCEAMO C=CCN1CC[C@]2(CN(C(=O)COC)CC[N@H+]2C)CCC1=O ZINC000091409960 193051795 /nfs/dbraw/zinc/05/17/95/193051795.db2.gz QEFONJNKIWVECD-INIZCTEOSA-N 1 1 309.410 0.344 50 30 DCEAMO C=CC[C@@]1(CO)CCCN(C(=O)CCN2CC[NH+](C)CC2)C1 ZINC000091651188 193085052 /nfs/dbraw/zinc/08/50/52/193085052.db2.gz WVORBILRMKUKOX-QGZVFWFLSA-N 1 1 309.454 0.801 50 30 DCEAMO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1CC(=O)N(C)CCC#N ZINC000071880495 396122994 /nfs/dbraw/zinc/12/29/94/396122994.db2.gz XFYLTQIFQZIDHY-GJZGRUSLSA-N 1 1 306.410 0.834 50 30 DCEAMO C[NH+](C)CCN1CCC(CNC(=O)c2ccc(C#N)cn2)CC1 ZINC000071907647 396124649 /nfs/dbraw/zinc/12/46/49/396124649.db2.gz QJUVHSVQBQPURO-UHFFFAOYSA-N 1 1 315.421 0.957 50 30 DCEAMO C=CCN1[NH+]=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(C)c3=O ZINC000005147993 415133426 /nfs/dbraw/zinc/13/34/26/415133426.db2.gz DEAFFLOGBVNXAO-SECBINFHSA-N 1 1 302.338 0.377 50 30 DCEAMO CCOCC[NH+]1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1 ZINC000069652418 519920149 /nfs/dbraw/zinc/92/01/49/519920149.db2.gz KADXTVMWUGOAKF-MRXNPFEDSA-N 1 1 308.426 0.449 50 30 DCEAMO OCC#Cc1ccc(C[N@@H+]2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1 ZINC001529167296 1014511755 /nfs/dbraw/zinc/51/17/55/1014511755.db2.gz IOJIRRDORXPCRL-IEBWSBKVSA-N 1 1 323.396 0.856 50 30 DCEAMO C[NH+]1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1 ZINC000019897416 182162055 /nfs/dbraw/zinc/16/20/55/182162055.db2.gz PQUKIXAKDBOLFX-UHFFFAOYSA-N 1 1 324.388 0.930 50 30 DCEAMO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1CC(=O)N(C)CCC#N ZINC000071880493 396122369 /nfs/dbraw/zinc/12/23/69/396122369.db2.gz XFYLTQIFQZIDHY-LSDHHAIUSA-N 1 1 306.410 0.834 50 30 DCEAMO C=CCNC(=O)[C@H](C)[N@H+]1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 ZINC000076055860 396195030 /nfs/dbraw/zinc/19/50/30/396195030.db2.gz BRHVBKRJTGHGKH-YCPHGPKFSA-N 1 1 322.453 0.162 50 30 DCEAMO C#CCOC[C@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002139536 415125129 /nfs/dbraw/zinc/12/51/29/415125129.db2.gz FGWYSSQLUOTENV-RRFJBIMHSA-N 1 1 302.374 0.278 50 30 biogenic DCEAMO N#Cc1cccnc1N1CCN(c2cc(N)[nH+]cn2)C[C@H](O)C1 ZINC000097785364 415590073 /nfs/dbraw/zinc/59/00/73/415590073.db2.gz VNNOKTICNPIQQS-LBPRGKRZSA-N 1 1 311.349 0.013 50 30 DCEAMO C#CC[NH+]1CCN(CCNS(=O)(=O)c2ccccc2)CC1 ZINC000089946554 665288121 /nfs/dbraw/zinc/28/81/21/665288121.db2.gz CEGKIMJDHVTIKM-UHFFFAOYSA-N 1 1 307.419 0.216 50 30 DCEAMO C[N@H+]1CC[C@@H]2CC[C@H](C1)N2CC(=O)N(CCC#N)CCC#N ZINC000887268898 667862839 /nfs/dbraw/zinc/86/28/39/667862839.db2.gz XSIWBVRCQBMITJ-LSDHHAIUSA-N 1 1 303.410 0.811 50 30 DCEAMO CN(C)c1ccc(C=[NH+]N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1 ZINC000004042987 181066545 /nfs/dbraw/zinc/06/65/45/181066545.db2.gz NOOLBQJDUXUEFK-MHWRWJLKSA-N 1 1 301.350 0.610 50 30 DCEAMO N#Cc1ccnc(N2C[C@H](CO)[C@H](C[NH+]3CCOCC3)C2)c1 ZINC000092106928 193160437 /nfs/dbraw/zinc/16/04/37/193160437.db2.gz BRQYSQNLLWHSNS-HUUCEWRRSA-N 1 1 302.378 0.330 50 30 DCEAMO C#CC1(OC[C@@H](O)C[NH+]2CCN(CCO)CC2)CCCCC1 ZINC000023116759 182348519 /nfs/dbraw/zinc/34/85/19/182348519.db2.gz YWHQNXASGVQVFH-INIZCTEOSA-N 1 1 310.438 0.310 50 30 DCEAMO C#CC1(OC[C@@H](O)CN2CC[NH+](CCO)CC2)CCCCC1 ZINC000023116759 182348520 /nfs/dbraw/zinc/34/85/20/182348520.db2.gz YWHQNXASGVQVFH-INIZCTEOSA-N 1 1 310.438 0.310 50 30 DCEAMO COCCNC(=S)N[NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000012510422 395687722 /nfs/dbraw/zinc/68/77/22/395687722.db2.gz QXXQYGGGPMJCFG-UHFFFAOYSA-N 1 1 322.434 0.968 50 30 DCEAMO Cc1nc(C#N)c(N2CCN(C(=O)Cn3cc[nH+]c3C)CC2)o1 ZINC000029714093 395700040 /nfs/dbraw/zinc/70/00/40/395700040.db2.gz JEBKRGMAWGUKKU-UHFFFAOYSA-N 1 1 314.349 0.708 50 30 DCEAMO N#Cc1ccc(NCC[NH+]2CCN(c3ncccn3)CC2)nc1 ZINC000052433757 395863533 /nfs/dbraw/zinc/86/35/33/395863533.db2.gz MJCGMKQFHALCGK-UHFFFAOYSA-N 1 1 309.377 0.977 50 30 DCEAMO C=CCSCC(=O)N1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000069666560 396086234 /nfs/dbraw/zinc/08/62/34/396086234.db2.gz SNBACYAZQNWLCT-CYBMUJFWSA-N 1 1 311.451 0.846 50 30 DCEAMO Cc1cc(C)n(C2C[NH+](CCC(=O)N(CC#N)CC#N)C2)n1 ZINC000069951779 396096560 /nfs/dbraw/zinc/09/65/60/396096560.db2.gz MHNZUHRQCJJAOR-UHFFFAOYSA-N 1 1 300.366 0.623 50 30 DCEAMO C#CCOC[C@@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002139538 415125734 /nfs/dbraw/zinc/12/57/34/415125734.db2.gz FGWYSSQLUOTENV-ZNMIVQPWSA-N 1 1 302.374 0.278 50 30 biogenic DCEAMO C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=[NH+]N3CC)n(C)c1=O ZINC000010387073 415147695 /nfs/dbraw/zinc/14/76/95/415147695.db2.gz CSJCZSUTHBUVRZ-JTQLQIEISA-N 1 1 316.365 0.860 50 30 DCEAMO C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CCCC[C@H]1CN1CCOCC1 ZINC000247266652 416332857 /nfs/dbraw/zinc/33/28/57/416332857.db2.gz FPFWABMRFOKWKZ-HOTGVXAUSA-N 1 1 322.453 0.934 50 30 DCEAMO C[NH+]1CCC(n2ccc([NH+]=C([O-])NCCn3cccn3)n2)CC1 ZINC000330221529 546056950 /nfs/dbraw/zinc/05/69/50/546056950.db2.gz RFPWCUAGCNFGFG-UHFFFAOYSA-N 1 1 317.397 1.372 50 30 DCEAMO OCC#Cc1ccc(C[N@H+]2C[C@@H]3COCC[C@]3(CO)C2)cc1 ZINC001772710749 1157848205 /nfs/dbraw/zinc/84/82/05/1157848205.db2.gz RMMAGNCNDGSCCZ-QZTJIDSGSA-N 1 1 301.386 0.861 50 30 DCEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000096424602 395753527 /nfs/dbraw/zinc/75/35/27/395753527.db2.gz VOYDEGBTXCQRHL-NVXWUHKLSA-N 1 1 322.453 0.695 50 30 DCEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000096424602 395753529 /nfs/dbraw/zinc/75/35/29/395753529.db2.gz VOYDEGBTXCQRHL-NVXWUHKLSA-N 1 1 322.453 0.695 50 30 DCEAMO CO[C@@H]1CCC[N@@H+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 ZINC000110705425 395801979 /nfs/dbraw/zinc/80/19/79/395801979.db2.gz JBOXPYQCKJIKLE-HZPDHXFCSA-N 1 1 322.453 0.790 50 30 DCEAMO C=CCSCC(=O)N1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000069666565 396086029 /nfs/dbraw/zinc/08/60/29/396086029.db2.gz SNBACYAZQNWLCT-ZDUSSCGKSA-N 1 1 311.451 0.846 50 30 DCEAMO CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CC[N@H+](C[C@H](C)O)[C@H](C)C1 ZINC000106868025 415653009 /nfs/dbraw/zinc/65/30/09/415653009.db2.gz LJFWAXGNUYZWNC-JYYAWHABSA-N 1 1 324.469 0.816 50 30 DCEAMO C#CCCCCC(=O)N1CCC[C@H]1C(=O)N1CC[NH+](C)CC1 ZINC000120143031 415757165 /nfs/dbraw/zinc/75/71/65/415757165.db2.gz ITFNBQCYPYWCCO-HNNXBMFYSA-N 1 1 305.422 0.945 50 30 DCEAMO COc1ccc(C(=[NH2+])NOC(=O)N2CCOCC2)cc1OC ZINC000006457890 523367407 /nfs/dbraw/zinc/36/74/07/523367407.db2.gz IXQGHOWVTHSJSV-UHFFFAOYSA-N 1 1 309.322 0.793 50 30 DCEAMO C[C@H](C(=O)N1CCCn2nc(C#N)cc2C1)N1CC[NH+](C)CC1 ZINC000426487807 661606119 /nfs/dbraw/zinc/60/61/19/661606119.db2.gz AQFHQEXFEJIISH-CYBMUJFWSA-N 1 1 316.409 0.123 50 30 DCEAMO C[NH+]1CCN([C@@H]2CCN(c3cc(C#N)ccn3)C[C@H]2O)CC1 ZINC000071760083 191026213 /nfs/dbraw/zinc/02/62/13/191026213.db2.gz FTJJHJMQLPSTDN-HUUCEWRRSA-N 1 1 301.394 0.140 50 30 DCEAMO N#Cc1cn(C2CC2)c(=O)n(Cc2cn3ccccc3[nH+]2)c1=O ZINC000065519208 184358705 /nfs/dbraw/zinc/35/87/05/184358705.db2.gz NVOIPAYWVJMOMG-UHFFFAOYSA-N 1 1 307.313 0.913 50 30 DCEAMO C[C@](C#N)(NC(=O)C[NH+]1CCC(N2CCNC2=O)CC1)C1CC1 ZINC000052215742 395861120 /nfs/dbraw/zinc/86/11/20/395861120.db2.gz JWQBMLBCWYTHRT-MRXNPFEDSA-N 1 1 319.409 0.284 50 30 DCEAMO C=CCCS(=O)(=O)N1CC[C@H](N2CC[NH+](C)CC2)[C@@H](C)C1 ZINC000253417053 396027721 /nfs/dbraw/zinc/02/77/21/396027721.db2.gz QWQWOAZJAGGGBN-GJZGRUSLSA-N 1 1 315.483 0.850 50 30 DCEAMO C[C@@H](CNC(=O)Nc1cc(C#N)ccn1)CN1CC[NH+](C)CC1 ZINC000170609650 396095464 /nfs/dbraw/zinc/09/54/64/396095464.db2.gz JNCCLOOHWQZFGZ-ZDUSSCGKSA-N 1 1 316.409 0.958 50 30 DCEAMO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000096424603 415577150 /nfs/dbraw/zinc/57/71/50/415577150.db2.gz VOYDEGBTXCQRHL-WBVHZDCISA-N 1 1 322.453 0.695 50 30 DCEAMO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000096424603 415577155 /nfs/dbraw/zinc/57/71/55/415577155.db2.gz VOYDEGBTXCQRHL-WBVHZDCISA-N 1 1 322.453 0.695 50 30 DCEAMO C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@@H]1C[N@H+]2CCC[C@H]2CO1 ZINC000107579133 415666698 /nfs/dbraw/zinc/66/66/98/415666698.db2.gz DJDRBLJWNHGFOB-HRCADAONSA-N 1 1 321.421 0.673 50 30 DCEAMO COc1cc(C#N)c(NC(=O)CN2CC[NH+](C)CC2)cc1OC ZINC000019359583 182118624 /nfs/dbraw/zinc/11/86/24/182118624.db2.gz JDRSLEOIAOGCLA-UHFFFAOYSA-N 1 1 318.377 0.761 50 30 DCEAMO C[C@@H](C(=O)NCc1nc(C(F)(F)F)n[nH]1)N1CC[NH+](C)CC1 ZINC000330147841 257241970 /nfs/dbraw/zinc/24/19/70/257241970.db2.gz IZDXNDIDGZKXOC-QMMMGPOBSA-N 1 1 320.319 0.916 50 30 DCEAMO Cc1cc(C)c(C#N)c(N2CC[C@@H]([NH+]3CCOCC3)[C@H](O)C2)n1 ZINC000071763197 257270553 /nfs/dbraw/zinc/27/05/53/257270553.db2.gz JBIUUZBBIUFHCA-HZPDHXFCSA-N 1 1 316.405 0.842 50 30 DCEAMO N#Cc1ccccc1C[N@H+]1CCC[C@H](CNS(N)(=O)=O)C1 ZINC000069415103 396077422 /nfs/dbraw/zinc/07/74/22/396077422.db2.gz AMKSCHSHVGTHGZ-GFCCVEGCSA-N 1 1 308.407 0.563 50 30 DCEAMO N#Cc1ccccc1C[N@@H+]1CCC[C@H](CNS(N)(=O)=O)C1 ZINC000069415103 396077426 /nfs/dbraw/zinc/07/74/26/396077426.db2.gz AMKSCHSHVGTHGZ-GFCCVEGCSA-N 1 1 308.407 0.563 50 30 DCEAMO 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