smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)NC)c1ccccc1OC ZINC000225403924 436710015 /nfs/dbraw/zinc/71/00/15/436710015.db2.gz SOLISWGHKQPOPB-GOEBONIOSA-N 1 2 329.400 0.696 40 30 biogenic,in-vitro ECEBLO C#CCNC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)c1ccccc1OC ZINC000225403924 436710017 /nfs/dbraw/zinc/71/00/17/436710017.db2.gz SOLISWGHKQPOPB-GOEBONIOSA-N 1 2 329.400 0.696 40 30 biogenic,in-vitro ECEBLO C[N@@H+]1CCc2c(C#N)c(N3CCOCC3)nc(N3CCOCC3)c2C1 ZINC000019118169 277186970 /nfs/dbraw/zinc/18/69/70/277186970.db2.gz DOCRHECARXAKEM-UHFFFAOYSA-N 1 2 343.431 0.614 40 30 ECEBLO C[N@H+]1CCc2c(C#N)c(N3CCOCC3)nc(N3CCOCC3)c2C1 ZINC000019118169 277186971 /nfs/dbraw/zinc/18/69/71/277186971.db2.gz DOCRHECARXAKEM-UHFFFAOYSA-N 1 2 343.431 0.614 40 30 ECEBLO CS(=O)(=O)O[C@H]1C[NH+](Cc2ccccc2)C[C@@H]1OS(C)(=O)=O ZINC000100019712 436546234 /nfs/dbraw/zinc/54/62/34/436546234.db2.gz XABHJMSICWHIOS-STQMWFEESA-N 1 2 349.430 0.192 40 30 ECEBLO C=CCN1CC[N@@H+](C)C2(CCN(C(=O)c3cnccn3)CC2)C1=O ZINC000096050067 436506634 /nfs/dbraw/zinc/50/66/34/436506634.db2.gz CEEAKKMLKNPTOP-UHFFFAOYSA-N 1 2 329.404 0.411 40 30 ECEBLO C=CCN1CC[N@H+](C)C2(CCN(C(=O)c3cnccn3)CC2)C1=O ZINC000096050067 436506636 /nfs/dbraw/zinc/50/66/36/436506636.db2.gz CEEAKKMLKNPTOP-UHFFFAOYSA-N 1 2 329.404 0.411 40 30 ECEBLO N#Cc1nn(-c2ccccc2Cl)nc1N1CC[NH+](CCO)CC1 ZINC000256046837 436856066 /nfs/dbraw/zinc/85/60/66/436856066.db2.gz IJEBNTMJIFSDHF-UHFFFAOYSA-N 1 2 332.795 0.907 40 30 ECEBLO CC/[NH+]=C1/O[C@@]2(CN1CCOC)CN(C(=O)CC1CC1)CC[C@@H]2O ZINC000257344692 436877116 /nfs/dbraw/zinc/87/71/16/436877116.db2.gz ZYIBAUSAGOWNJE-ILCKISKLSA-N 1 2 339.436 0.473 40 30 ECEBLO CS(=O)(=O)[C@@H]1CCCN(C([O-])=[NH+][C@@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000329541518 437381924 /nfs/dbraw/zinc/38/19/24/437381924.db2.gz DLPUWMPMVWAEKX-GHMZBOCLSA-N 1 2 326.422 0.690 40 30 ECEBLO CS(=O)(=O)[C@@H]1CCCN(C([O-])=[NH+][C@@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000329541518 437381925 /nfs/dbraw/zinc/38/19/25/437381925.db2.gz DLPUWMPMVWAEKX-GHMZBOCLSA-N 1 2 326.422 0.690 40 30 ECEBLO C[N@@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccccn1)CC2 ZINC000096050093 436506554 /nfs/dbraw/zinc/50/65/54/436506554.db2.gz YNJFAKRMEZQZQT-UHFFFAOYSA-N 1 2 327.388 0.354 40 30 ECEBLO C[N@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccccn1)CC2 ZINC000096050093 436506558 /nfs/dbraw/zinc/50/65/58/436506558.db2.gz YNJFAKRMEZQZQT-UHFFFAOYSA-N 1 2 327.388 0.354 40 30 ECEBLO N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CC[NH+](CCO)CC1 ZINC000256046331 436855637 /nfs/dbraw/zinc/85/56/37/436855637.db2.gz FHTAWDTYIMJGKS-UHFFFAOYSA-N 1 2 343.347 0.161 40 30 ECEBLO N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CC[NH+](CCO)CC1 ZINC000256049361 436855708 /nfs/dbraw/zinc/85/57/08/436855708.db2.gz ZNIVUHXJDNYDJO-UHFFFAOYSA-N 1 2 343.347 0.161 40 30 ECEBLO Cc1ccc(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)c(C)c1 ZINC000256046874 436855285 /nfs/dbraw/zinc/85/52/85/436855285.db2.gz IPGHEUKMLAQMKS-UHFFFAOYSA-N 1 2 326.404 0.870 40 30 ECEBLO C[N-]C(=S)[NH+]=C(NCCc1c[nH+]c[nH]1)Nc1nc(C)cc(C)n1 ZINC000014730371 436072083 /nfs/dbraw/zinc/07/20/83/436072083.db2.gz FLDANOFSNKASHF-UHFFFAOYSA-N 1 2 332.437 0.921 40 30 ECEBLO Cc1ccc(C)c(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)c1 ZINC000256047135 436855827 /nfs/dbraw/zinc/85/58/27/436855827.db2.gz KQQGUHOJIZRDCT-UHFFFAOYSA-N 1 2 326.404 0.870 40 30 ECEBLO CCOc1ccc(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)cc1 ZINC000256047893 436855336 /nfs/dbraw/zinc/85/53/36/436855336.db2.gz PFLUNBZAQQECEL-UHFFFAOYSA-N 1 2 342.403 0.652 40 30 ECEBLO C[N@@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)C1CCOCC1)CC2 ZINC000096050099 290038394 /nfs/dbraw/zinc/03/83/94/290038394.db2.gz NBKJQWSLPDTCOX-UHFFFAOYSA-N 1 2 334.420 0.072 40 30 ECEBLO C[N@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)C1CCOCC1)CC2 ZINC000096050099 290038396 /nfs/dbraw/zinc/03/83/96/290038396.db2.gz NBKJQWSLPDTCOX-UHFFFAOYSA-N 1 2 334.420 0.072 40 30 ECEBLO C#CCNC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)NC)c1ccc(OC)cc1 ZINC000096113010 275384127 /nfs/dbraw/zinc/38/41/27/275384127.db2.gz OSPKLQQDUNFCNH-JKSUJKDBSA-N 1 2 329.400 0.696 40 30 biogenic,in-vitro ECEBLO C#CCNC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)c1ccc(OC)cc1 ZINC000096113010 275384128 /nfs/dbraw/zinc/38/41/28/275384128.db2.gz OSPKLQQDUNFCNH-JKSUJKDBSA-N 1 2 329.400 0.696 40 30 biogenic,in-vitro ECEBLO C[N@@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccncc1)CC2 ZINC000096050090 436506407 /nfs/dbraw/zinc/50/64/07/436506407.db2.gz CKDDBHVZCFYQIU-UHFFFAOYSA-N 1 2 327.388 0.354 40 30 ECEBLO C[N@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccncc1)CC2 ZINC000096050090 436506408 /nfs/dbraw/zinc/50/64/08/436506408.db2.gz CKDDBHVZCFYQIU-UHFFFAOYSA-N 1 2 327.388 0.354 40 30 ECEBLO N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CC[NH+](CCO)CC1 ZINC000256047973 436855799 /nfs/dbraw/zinc/85/57/99/436855799.db2.gz PTFZASSWNSKCIQ-UHFFFAOYSA-N 1 2 343.347 0.161 40 30 ECEBLO Cc1cc(=O)[nH]c(NC(=[NH2+])N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)n1 ZINC000137938505 436660051 /nfs/dbraw/zinc/66/00/51/436660051.db2.gz WRJPIAXFOGOTML-NWDGAFQWSA-N 1 2 340.387 0.306 40 30 ECEBLO NS(=O)(=O)c1ccc(NC(=S)NCCc2c[nH+]c[nH]2)cc1 ZINC000006622514 435999717 /nfs/dbraw/zinc/99/97/17/435999717.db2.gz RJDIAVCIEGETQB-UHFFFAOYSA-N 1 2 325.419 0.998 40 30 ECEBLO NS(=O)(=O)c1ccc(NC(=S)NCCc2c[nH]c[nH+]2)cc1 ZINC000006622514 435999728 /nfs/dbraw/zinc/99/97/28/435999728.db2.gz RJDIAVCIEGETQB-UHFFFAOYSA-N 1 2 325.419 0.998 40 30 ECEBLO Cc1ccc(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)cc1C ZINC000256045869 436855920 /nfs/dbraw/zinc/85/59/20/436855920.db2.gz BKKGHMIMXRBTBY-UHFFFAOYSA-N 1 2 326.404 0.870 40 30 ECEBLO CS(=O)(=O)O[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1OS(C)(=O)=O ZINC000100019709 219088488 /nfs/dbraw/zinc/08/84/88/219088488.db2.gz XABHJMSICWHIOS-CHWSQXEVSA-N 1 2 349.430 0.192 40 30 ECEBLO C=CCNC(=S)NCC[NH+]1CCN(C(=S)NCC=C)CC1 ZINC000005426476 435989522 /nfs/dbraw/zinc/98/95/22/435989522.db2.gz ONNJEMARVURGPF-UHFFFAOYSA-N 1 2 327.523 0.315 40 30 ECEBLO C=CCN1CC[N@@H+](C)C2(CCN(S(=O)(=O)C3CC3)CC2)C1=O ZINC000096050074 436507308 /nfs/dbraw/zinc/50/73/08/436507308.db2.gz FVGWTMFWRFILFD-UHFFFAOYSA-N 1 2 327.450 0.273 40 30 ECEBLO C=CCN1CC[N@H+](C)C2(CCN(S(=O)(=O)C3CC3)CC2)C1=O ZINC000096050074 436507312 /nfs/dbraw/zinc/50/73/12/436507312.db2.gz FVGWTMFWRFILFD-UHFFFAOYSA-N 1 2 327.450 0.273 40 30 ECEBLO CCc1ccc(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)cc1 ZINC000256048537 436855681 /nfs/dbraw/zinc/85/56/81/436855681.db2.gz UFSULNSIQYKFCO-UHFFFAOYSA-N 1 2 326.404 0.816 40 30 ECEBLO O=[N+]([O-])c1cccc(/C=N/NC(=S)NCC[NH+]2CCOCC2)c1 ZINC000020786211 527385325 /nfs/dbraw/zinc/38/53/25/527385325.db2.gz ONACRTAJODLGML-LFIBNONCSA-N 1 2 337.405 0.725 40 30 ECEBLO COc1ccccc1-n1nc(C#N)c(N2CC[NH+](CCO)CC2)n1 ZINC000256048150 436855839 /nfs/dbraw/zinc/85/58/39/436855839.db2.gz RBUBYTPXGBNMAJ-UHFFFAOYSA-N 1 2 328.376 0.262 40 30 ECEBLO CCOc1ccccc1-n1nc(C#N)c(N2CC[NH+](CCO)CC2)n1 ZINC000256048136 436856157 /nfs/dbraw/zinc/85/61/57/436856157.db2.gz QYGIPOMMOHDRGO-UHFFFAOYSA-N 1 2 342.403 0.652 40 30 ECEBLO Cc1cc(C)cc(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)c1 ZINC000256049092 436855809 /nfs/dbraw/zinc/85/58/09/436855809.db2.gz YCVWXUBAXCMHJQ-UHFFFAOYSA-N 1 2 326.404 0.870 40 30 ECEBLO C[N@@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1cccnc1)CC2 ZINC000096050091 436506183 /nfs/dbraw/zinc/50/61/83/436506183.db2.gz DIUTXBRSZJJLRJ-UHFFFAOYSA-N 1 2 327.388 0.354 40 30 ECEBLO C[N@H+]1CCN(CC#N)C(=O)C12CCN(C(=O)c1cccnc1)CC2 ZINC000096050091 436506185 /nfs/dbraw/zinc/50/61/85/436506185.db2.gz DIUTXBRSZJJLRJ-UHFFFAOYSA-N 1 2 327.388 0.354 40 30 ECEBLO C=CCNc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@H](C)C2 ZINC000020801876 212174583 /nfs/dbraw/zinc/17/45/83/212174583.db2.gz MQGHQOFRCBJAPE-CYBMUJFWSA-N 1 2 345.447 0.954 40 30 ECEBLO CS(=O)(=O)[C@@H]1CCCN(C([O-])=[NH+][C@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000329541520 437381826 /nfs/dbraw/zinc/38/18/26/437381826.db2.gz DLPUWMPMVWAEKX-WDEREUQCSA-N 1 2 326.422 0.690 40 30 ECEBLO CS(=O)(=O)[C@@H]1CCCN(C([O-])=[NH+][C@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000329541520 437381830 /nfs/dbraw/zinc/38/18/30/437381830.db2.gz DLPUWMPMVWAEKX-WDEREUQCSA-N 1 2 326.422 0.690 40 30 ECEBLO C=CCNC(=O)C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N3CCOCC3)ncc12 ZINC000019016044 436105871 /nfs/dbraw/zinc/10/58/71/436105871.db2.gz NNDWDVUFPREGRS-XJKSGUPXSA-N 1 2 343.431 0.677 40 30 ECEBLO C=CCNC(=O)C[N@@H+]1[C@@H]2CC[C@H]1Cc1nc(N3CCOCC3)ncc12 ZINC000019016044 436105879 /nfs/dbraw/zinc/10/58/79/436105879.db2.gz NNDWDVUFPREGRS-XJKSGUPXSA-N 1 2 343.431 0.677 40 30 ECEBLO C=CCNC(=O)c1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1C ZINC000216860310 241215591 /nfs/dbraw/zinc/21/55/91/241215591.db2.gz AUDUVBKTPJJADW-UHFFFAOYSA-N 1 2 337.445 0.847 40 30 ECEBLO COc1cccc(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)c1 ZINC000256048521 436855261 /nfs/dbraw/zinc/85/52/61/436855261.db2.gz UDTXGQPUPGYKJS-UHFFFAOYSA-N 1 2 328.376 0.262 40 30 ECEBLO C=CCNC(=O)c1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000216853550 241214533 /nfs/dbraw/zinc/21/45/33/241214533.db2.gz OJLHXDBKWTWCPS-UHFFFAOYSA-N 1 2 337.445 0.847 40 30 ECEBLO C=CCNc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@@H](C)C2 ZINC000020801873 212174380 /nfs/dbraw/zinc/17/43/80/212174380.db2.gz MQGHQOFRCBJAPE-ZDUSSCGKSA-N 1 2 345.447 0.954 40 30 ECEBLO C=CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000008570124 436032297 /nfs/dbraw/zinc/03/22/97/436032297.db2.gz ZMMULHWPAWFYOM-CYBMUJFWSA-N 1 2 331.372 0.773 40 30 ECEBLO C=CC[N@H+]1CCNC(=O)[C@H]1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000008570124 436032306 /nfs/dbraw/zinc/03/23/06/436032306.db2.gz ZMMULHWPAWFYOM-CYBMUJFWSA-N 1 2 331.372 0.773 40 30 ECEBLO CS(=O)(=O)N[C@@H]1C[N@H+](Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12 ZINC000096185873 436519476 /nfs/dbraw/zinc/51/94/76/436519476.db2.gz LNQFMHPTKSSZKX-BZUAXINKSA-N 1 2 335.429 0.839 40 30 ECEBLO CS(=O)(=O)N[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12 ZINC000096185873 436519478 /nfs/dbraw/zinc/51/94/78/436519478.db2.gz LNQFMHPTKSSZKX-BZUAXINKSA-N 1 2 335.429 0.839 40 30 ECEBLO N#Cc1nn(-c2cccc(Cl)c2)nc1N1CC[NH+](CCO)CC1 ZINC000256047548 436855496 /nfs/dbraw/zinc/85/54/96/436855496.db2.gz NBDNYWBWXMOVBY-UHFFFAOYSA-N 1 2 332.795 0.907 40 30 ECEBLO C=CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000008570123 436031161 /nfs/dbraw/zinc/03/11/61/436031161.db2.gz ZMMULHWPAWFYOM-ZDUSSCGKSA-N 1 2 331.372 0.773 40 30 ECEBLO C=CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000008570123 436031166 /nfs/dbraw/zinc/03/11/66/436031166.db2.gz ZMMULHWPAWFYOM-ZDUSSCGKSA-N 1 2 331.372 0.773 40 30 ECEBLO CCc1ccccc1-n1nc(C#N)c(N2CC[NH+](CCO)CC2)n1 ZINC000256046231 436855223 /nfs/dbraw/zinc/85/52/23/436855223.db2.gz DPZWGEGMZVSJEP-UHFFFAOYSA-N 1 2 326.404 0.816 40 30 ECEBLO Cc1cccc(-n2nc(C#N)c(N3CC[NH+](CCO)CC3)n2)c1C ZINC000256047121 436856021 /nfs/dbraw/zinc/85/60/21/436856021.db2.gz KLZOLTORMJLTPU-UHFFFAOYSA-N 1 2 326.404 0.870 40 30 ECEBLO