smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2cc(CN(C)C(=O)C[N+](C)(C)C3CCCC3)ccc2c1 ZINC000029414669 717118866 /nfs/dbraw/zinc/11/88/66/717118866.db2.gz CYIAPRWAFVZMFG-UHFFFAOYSA-N 1 0 355.502 3.826 10 30 FHEERO CCOc1ccccc1NC1=C([n+]2ccccc2)C(=O)c2ccccc2C1=O ZINC000040963308 205086010 /nfs/dbraw/zinc/08/60/10/205086010.db2.gz GGHDNGSEPYCUQW-UHFFFAOYSA-O 1 0 371.416 3.733 10 30 FHEERO CCSc1nc2c(c(-c3ccc(OC)c(OC)c3)c1C#N)C[N@H+](C)CC2 ZINC000040569864 205073087 /nfs/dbraw/zinc/07/30/87/205073087.db2.gz UAFMNPBXPIQOIQ-UHFFFAOYSA-N 1 0 369.490 3.737 10 30 FHEERO CN(Cc1nccs1)[C@@H]1CC12CC[NH+](Cc1ccc(C#N)s1)CC2 ZINC000275690316 523603302 /nfs/dbraw/zinc/60/33/02/523603302.db2.gz MNVWUDGZUIAQAE-MRXNPFEDSA-N 1 0 358.536 3.563 10 30 FHEERO CCOC(=O)[C@@H]1C[N@H+](Cc2ccccc2Cl)C[C@@H]1c1ccccc1C#N ZINC000085348063 570536316 /nfs/dbraw/zinc/53/63/16/570536316.db2.gz VDLRKMMYPPMKKT-RTBURBONSA-N 1 0 368.864 3.990 10 30 FHEERO COC(=O)C[N+]1(C/C=C/Cc2ccccc2Br)CCCCC1 ZINC000033956603 717123489 /nfs/dbraw/zinc/12/34/89/717123489.db2.gz DVDDHOVOABSVHJ-VMPITWQZSA-N 1 0 367.307 3.722 10 30 FHEERO C[C@@H]([NH2+]Cc1ccc(I)o1)c1ccc(C#N)cc1 ZINC000037652044 205029760 /nfs/dbraw/zinc/02/97/60/205029760.db2.gz IDDKLUJSOQFWKJ-SNVBAGLBSA-N 1 0 352.175 3.607 10 30 FHEERO N#CCc1nc2c(ccnc2Cl)n1C1CC[NH+](Cc2ccccc2)CC1 ZINC000149793731 206143498 /nfs/dbraw/zinc/14/34/98/206143498.db2.gz AUQPLWLSMNHQLN-UHFFFAOYSA-N 1 0 365.868 3.988 10 30 FHEERO C=CC[NH2+]C1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2)CC1 ZINC000299760852 518950763 /nfs/dbraw/zinc/95/07/63/518950763.db2.gz RTNSDWSXYNSECV-UHFFFAOYSA-N 1 0 365.477 3.692 10 30 FHEERO [NH2+]=C(NOC(=O)c1cccc(F)c1)c1ccc(OCc2ccccc2)cc1 ZINC000020522787 526810692 /nfs/dbraw/zinc/81/06/92/526810692.db2.gz PRANNVOHGBPDOL-UHFFFAOYSA-N 1 0 364.376 3.882 10 30 FHEERO C=CCC[C@H](C[NH+]1CCSCC1)Oc1ccc(-c2ccccc2)nn1 ZINC000072407977 571053895 /nfs/dbraw/zinc/05/38/95/571053895.db2.gz HSNSVVDYKNWZRC-GOSISDBHSA-N 1 0 355.507 3.906 10 30 FHEERO CC(=O)NC1CCC([NH2+][C@@H](c2nc(C(C)C)no2)C2CCOCC2)CC1 ZINC000328632408 571325405 /nfs/dbraw/zinc/32/54/05/571325405.db2.gz RTBWBZYEQHKHDG-OFLPRAFFSA-N 1 0 364.490 3.538 10 30 FHEERO C[N+](C)(CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1)C1CCCC1 ZINC000029414280 717118790 /nfs/dbraw/zinc/11/87/90/717118790.db2.gz FWUXHBDIIVTRBZ-QGZVFWFLSA-N 1 0 356.446 3.569 10 30 FHEERO C[N+](C)(CC(=O)Nc1ccccc1C(=O)c1ccccc1)C1CCCC1 ZINC000007760214 717106027 /nfs/dbraw/zinc/10/60/27/717106027.db2.gz FUHHLAMVSAVKST-UHFFFAOYSA-O 1 0 351.470 3.875 10 30 FHEERO Cc1cc(C)cc(NC2=C([n+]3ccccc3)C(=O)c3ccccc3C2=O)c1 ZINC000040963273 205086211 /nfs/dbraw/zinc/08/62/11/205086211.db2.gz IAOPOZFSTQKLPS-UHFFFAOYSA-O 1 0 355.417 3.951 10 30 FHEERO Cc1ccc(NC2=C([n+]3ccccc3)C(=O)c3ccccc3C2=O)c(C)c1 ZINC000040963266 205086716 /nfs/dbraw/zinc/08/67/16/205086716.db2.gz HNIYCQSEWSMWQL-UHFFFAOYSA-O 1 0 355.417 3.951 10 30 FHEERO COc1ccc(C(=O)C[n+]2ccc3c(c2)ncn3-c2ccc(C)cc2)cc1 ZINC000095883848 205793724 /nfs/dbraw/zinc/79/37/24/205793724.db2.gz DBWJYMHRSBSPKZ-UHFFFAOYSA-N 1 0 358.421 3.513 10 30 FHEERO Cc1cc[n+](C2=C(Nc3ccccc3F)C(=O)c3ccccc3C2=O)cc1 ZINC000040963371 205085921 /nfs/dbraw/zinc/08/59/21/205085921.db2.gz GGQNNWACEDRWDR-UHFFFAOYSA-O 1 0 359.380 3.782 10 30 FHEERO C(#Cc1ccccc1C[NH2+][C@@H]1CCCN(c2ncccn2)C1)c1ccccc1 ZINC000011874234 132373367 /nfs/dbraw/zinc/37/33/67/132373367.db2.gz UIHRGQFGJMZEPM-HSZRJFAPSA-N 1 0 368.484 3.635 10 30 FHEERO CN(Cc1nccs1)[C@H]1CC12CC[NH+](Cc1ccc(C#N)s1)CC2 ZINC000275690312 523603834 /nfs/dbraw/zinc/60/38/34/523603834.db2.gz MNVWUDGZUIAQAE-INIZCTEOSA-N 1 0 358.536 3.563 10 30 FHEERO CN(Cc1nccs1)[C@H]1CC12CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000275548184 523604739 /nfs/dbraw/zinc/60/47/39/523604739.db2.gz FVGZZYGYUVCBJH-SFHVURJKSA-N 1 0 352.507 3.501 10 30 FHEERO C=CCC(=O)N(CC(C)C)CC1CC[NH+](Cc2ccccc2OC)CC1 ZINC000015068564 518684108 /nfs/dbraw/zinc/68/41/08/518684108.db2.gz QPYNWWWEJOXAJU-UHFFFAOYSA-N 1 0 358.526 3.968 10 30 FHEERO C[N+](C)(CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1)C1CCCC1 ZINC000029414283 717118767 /nfs/dbraw/zinc/11/87/67/717118767.db2.gz FWUXHBDIIVTRBZ-KRWDZBQOSA-N 1 0 356.446 3.569 10 30 FHEERO CCOC(=O)c1cc(C)sc1NC(=O)[C@H](C)[N+](C)(C)C1CCCC1 ZINC000151926792 717154227 /nfs/dbraw/zinc/15/42/27/717154227.db2.gz JTBLTFIYIFMRQD-ZDUSSCGKSA-O 1 0 353.508 3.579 10 30 FHEERO Cc1ccc(OC[C@H]2CCC[N@H+](Cc3ccc(C#CCO)s3)C2)cc1 ZINC000055359963 525439088 /nfs/dbraw/zinc/43/90/88/525439088.db2.gz ZZEGQDSPDVJGCO-SFHVURJKSA-N 1 0 355.503 3.691 10 30 FHEERO C[N@@H+](Cc1cc(C#N)ccc1F)C[C@H]1CCc2nc(C(F)(F)F)cn2C1 ZINC000328645713 571325850 /nfs/dbraw/zinc/32/58/50/571325850.db2.gz SILZKTSAVXGCPM-CYBMUJFWSA-N 1 0 366.362 3.607 10 30 FHEERO C[N@@H+](Cc1cc(C#N)ccc1F)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1 ZINC000328646081 571326049 /nfs/dbraw/zinc/32/60/49/571326049.db2.gz SILZKTSAVXGCPM-ZDUSSCGKSA-N 1 0 366.362 3.607 10 30 FHEERO CC1CC[N+]2(CC1)CC(=O)O[C@@H](Cn1c3ccccc3c3ccccc31)C2 ZINC000095116856 717138811 /nfs/dbraw/zinc/13/88/11/717138811.db2.gz GEPQFVCCNMJBPU-SGKRCEGKSA-N 1 0 363.481 3.967 10 30 FHEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)[C@@H](C)C(=O)N[C@H](C)CC ZINC000249705949 717165046 /nfs/dbraw/zinc/16/50/46/717165046.db2.gz NSKAIAQQINMXQS-XXAQJILISA-O 1 0 360.478 3.557 10 30 FHEERO CC(=O)N[C@]1(c2noc(C)n2)CC[N@H+](Cc2csc3ccccc23)C1 ZINC000328625053 571324743 /nfs/dbraw/zinc/32/47/43/571324743.db2.gz KISGCYDFUOVGPM-GOSISDBHSA-N 1 0 356.451 3.670 10 30 FHEERO CC1CC[N+]2(CC1)CC(=O)O[C@H](Cn1c3ccccc3c3ccccc31)C2 ZINC000095116857 717138728 /nfs/dbraw/zinc/13/87/28/717138728.db2.gz GEPQFVCCNMJBPU-JXHCQPQMSA-N 1 0 363.481 3.967 10 30 FHEERO C=C(C)C(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1 ZINC000104849261 717147653 /nfs/dbraw/zinc/14/76/53/717147653.db2.gz BEFFUGKXNVLSPG-UHFFFAOYSA-N 1 0 352.454 3.613 10 30 FHEERO O=C(C=Cn1ccccc1=[N+]1CCCC1)c1ccc(Br)cc1 ZINC000097454949 209181792 /nfs/dbraw/zinc/18/17/92/209181792.db2.gz AAWLIIFYBNJPKN-GXDHUFHOSA-N 1 0 358.259 3.690 10 30 FHEERO C=CC[C@](O)(c1ccc(C)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000020868565 206747209 /nfs/dbraw/zinc/74/72/09/206747209.db2.gz GWQHFYRCXRDEFX-PKTZIBPZSA-N 1 0 351.490 3.875 10 30 FHEERO N/C(=N/O)c1ccc(-c2ccc(-c3ccc(C(=[NH2+])NO)cc3)c(F)c2)cc1 ZINC000040575401 208256780 /nfs/dbraw/zinc/25/67/80/208256780.db2.gz FJGMRQQOTBNXHV-UHFFFAOYSA-N 1 0 364.380 3.558 10 30 FHEERO CN(Cc1nccs1)[C@@H]1CC12CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000275772076 570725187 /nfs/dbraw/zinc/72/51/87/570725187.db2.gz RILYWNBWADKCIE-GOSISDBHSA-N 1 0 352.507 3.501 10 30 FHEERO OCC#Cc1ccc(C[N@@H+]2CCC[C@]3(C=Cc4ccccc4O3)CC2)cc1 ZINC000065531197 571074178 /nfs/dbraw/zinc/07/41/78/571074178.db2.gz WVIHVYHUCMYTCN-DEOSSOPVSA-N 1 0 359.469 3.861 10 30 FHEERO C=CC[C@@](O)(c1ccc(C)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000020868562 571331857 /nfs/dbraw/zinc/33/18/57/571331857.db2.gz GWQHFYRCXRDEFX-XZOQPEGZSA-N 1 0 351.490 3.875 10 30 FHEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)[C@H](C)C(=O)NC(C)(C)C ZINC000249700125 717164840 /nfs/dbraw/zinc/16/48/40/717164840.db2.gz GPFCPJNIAWONIW-ZLOXQWCVSA-O 1 0 360.478 3.557 10 30 FHEERO CC(=O)N[C@@]1(c2noc(C)n2)CC[N@H+](Cc2csc3ccccc23)C1 ZINC000328625054 571324731 /nfs/dbraw/zinc/32/47/31/571324731.db2.gz KISGCYDFUOVGPM-SFHVURJKSA-N 1 0 356.451 3.670 10 30 FHEERO Cc1ccc(NC(=O)C[N+](C)(C)CC(=O)Nc2c(C)cccc2C)c(C)c1 ZINC000002038039 717094264 /nfs/dbraw/zinc/09/42/64/717094264.db2.gz YWYQEZONDHBNPS-UHFFFAOYSA-O 1 0 368.501 3.574 10 30 FHEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)[C@H](C)C(=O)N[C@@H](C)CC ZINC000249705948 717165177 /nfs/dbraw/zinc/16/51/77/717165177.db2.gz NSKAIAQQINMXQS-UDFDBXRZSA-O 1 0 360.478 3.557 10 30 FHEERO Cc1cccc(C)c1NC1=C([n+]2ccccc2)C(=O)c2ccccc2C1=O ZINC000040963269 208276421 /nfs/dbraw/zinc/27/64/21/208276421.db2.gz LGSAHVJFFQHDNE-UHFFFAOYSA-O 1 0 355.417 3.951 10 30 FHEERO OCCC#Cc1ccc(CN2CC[C@@]3(C2)CCC[N@H+](CC2CCC2)C3)cc1 ZINC000011843692 263368101 /nfs/dbraw/zinc/36/81/01/263368101.db2.gz ITCWPVURSTZXIR-DEOSSOPVSA-N 1 0 366.549 3.509 10 30 FHEERO C=CCC[C@@H](C[N@@H+]1CCCOCC1)Oc1ccc(-c2ccccc2)nn1 ZINC000072473082 263424268 /nfs/dbraw/zinc/42/42/68/263424268.db2.gz OVRRWDZMNRSHCP-IBGZPJMESA-N 1 0 353.466 3.580 10 30 FHEERO CCC[N@H+](CC)CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000044699420 570898564 /nfs/dbraw/zinc/89/85/64/570898564.db2.gz MQLQZGCILBTUPB-HSZRJFAPSA-N 1 0 371.521 3.733 10 30 in-vitro FHEERO CC[NH+](CC)CCOc1ccc(CN=Nc2nncc3ccccc32)cc1 ZINC000252495981 571133241 /nfs/dbraw/zinc/13/32/41/571133241.db2.gz PEBHSMUAMFVEPR-UHFFFAOYSA-N 1 0 363.465 3.796 10 30 FHEERO C[C@H](C(=O)N(C)Cc1ccc(Br)cc1)[N+](C)(C)C1CCCC1 ZINC000029415462 717119502 /nfs/dbraw/zinc/11/95/02/717119502.db2.gz GPHHBAJSKJUQAX-CQSZACIVSA-N 1 0 368.339 3.815 10 30 FHEERO Cc1cc[n+](C2=C(Nc3cccc(C)c3)C(=O)c3ccccc3C2=O)cc1 ZINC000040963332 208277417 /nfs/dbraw/zinc/27/74/17/208277417.db2.gz YWHSDDWITBWJAK-UHFFFAOYSA-O 1 0 355.417 3.951 10 30 FHEERO CCC[N@H+](CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1 ZINC000044699421 571210438 /nfs/dbraw/zinc/21/04/38/571210438.db2.gz MQLQZGCILBTUPB-QHCPKHFHSA-N 1 0 371.521 3.733 10 30 in-vitro FHEERO C=CC[C@](O)(c1ccc(C)cc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000020868559 571331847 /nfs/dbraw/zinc/33/18/47/571331847.db2.gz GWQHFYRCXRDEFX-GOTSBHOMSA-N 1 0 351.490 3.875 10 30 FHEERO NC(=S)NN=C1[C@@H]2CCC[C@H]1[C@H](c1ccccc1)[NH2+][C@H]2c1ccccc1 ZINC000006252494 207133832 /nfs/dbraw/zinc/13/38/32/207133832.db2.gz FZBXSVPFDCIYND-RDGPPVDQSA-N 1 0 364.518 3.678 10 30 FHEERO OCCC#Cc1ccc(CN2CC[C@]3(C2)CCC[N@H+](CC2CCC2)C3)cc1 ZINC000011843693 263368465 /nfs/dbraw/zinc/36/84/65/263368465.db2.gz ITCWPVURSTZXIR-XMMPIXPASA-N 1 0 366.549 3.509 10 30 FHEERO OCCC#Cc1ccc(C[N@@H+]2CCc3onc(-c4ccccc4)c3C2)cc1 ZINC000014948117 568112840 /nfs/dbraw/zinc/11/28/40/568112840.db2.gz OVUYSCBFJLQHDA-UHFFFAOYSA-N 1 0 358.441 3.634 10 30 FHEERO O=C1c2ccccc2C(=O)C([n+]2ccccc2)=C1Nc1ccc(Cl)cc1 ZINC000039263722 208208244 /nfs/dbraw/zinc/20/82/44/208208244.db2.gz UCWDQTRFKQBMTR-UHFFFAOYSA-O 1 0 361.808 3.987 10 30 FHEERO C=CCC[C@@H](C[NH+]1CCSCC1)Oc1ccc(-c2ccccc2)nn1 ZINC000072407976 571053784 /nfs/dbraw/zinc/05/37/84/571053784.db2.gz HSNSVVDYKNWZRC-SFHVURJKSA-N 1 0 355.507 3.906 10 30 FHEERO CCOc1ccc(/N=C2\c3ccccc3N(CN3CCCCC3)C2=O)cc1 ZINC000002289037 210389122 /nfs/dbraw/zinc/38/91/22/210389122.db2.gz PDFFMUWVLQHPCK-XTQSDGFTSA-N 1 0 363.461 3.996 10 30 FHEERO C(#Cc1ccccc1C[NH2+][C@H]1CCCN(c2ncccn2)C1)c1ccccc1 ZINC000011874235 132373388 /nfs/dbraw/zinc/37/33/88/132373388.db2.gz UIHRGQFGJMZEPM-QHCPKHFHSA-N 1 0 368.484 3.635 10 30 FHEERO C=CCNC(=O)c1ccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000034668634 518934750 /nfs/dbraw/zinc/93/47/50/518934750.db2.gz CALDVGSHVCPYCK-UHFFFAOYSA-N 1 0 369.896 3.578 10 30 FHEERO [NH2+]=C(Cc1ccc(Cl)cc1Cl)NOC(=O)CCc1ccccc1 ZINC000017083892 526814567 /nfs/dbraw/zinc/81/45/67/526814567.db2.gz HBLJRUZQNONOIN-UHFFFAOYSA-N 1 0 351.233 3.984 10 30 FHEERO C[C@@H](C(=O)N(C)Cc1ccc(Br)cc1)[N+](C)(C)C1CCCC1 ZINC000029415459 717119380 /nfs/dbraw/zinc/11/93/80/717119380.db2.gz GPHHBAJSKJUQAX-AWEZNQCLSA-N 1 0 368.339 3.815 10 30 FHEERO CCOC(=O)c1c(C2CC2)csc1NC(=O)C[N+](C)(C)C1CCCC1 ZINC000029413842 717118295 /nfs/dbraw/zinc/11/82/95/717118295.db2.gz WNCDVGOEGCOMTH-UHFFFAOYSA-O 1 0 365.519 3.760 10 30 FHEERO COc1ccccc1NC1=C([n+]2ccc(C)cc2)C(=O)c2ccccc2C1=O ZINC000040963374 211766296 /nfs/dbraw/zinc/76/62/96/211766296.db2.gz FLDUFKMOWYLXDG-UHFFFAOYSA-O 1 0 371.416 3.651 10 30 FHEERO C=CCCN(C1=[NH+]CCN1)c1c(Br)cccc1Br ZINC000028234232 210162685 /nfs/dbraw/zinc/16/26/85/210162685.db2.gz UMCUXPZLAXDTER-UHFFFAOYSA-N 1 0 373.092 3.553 10 30 FHEERO CN(Cc1nccs1)[C@H]1CC12CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000275772078 570725230 /nfs/dbraw/zinc/72/52/30/570725230.db2.gz RILYWNBWADKCIE-SFHVURJKSA-N 1 0 352.507 3.501 10 30 FHEERO C=CCC[C@@H](C[N@@H+]1CCCOCC1)Oc1ccc2cccc(OC)c2n1 ZINC000072470727 571053648 /nfs/dbraw/zinc/05/36/48/571053648.db2.gz YCHIWYRAVHUSOP-SFHVURJKSA-N 1 0 356.466 3.679 10 30 FHEERO Cc1cccc(C)c1NC(=O)CCC[N+](C)(C)CC(=O)Nc1ccccc1 ZINC000002038143 717094270 /nfs/dbraw/zinc/09/42/70/717094270.db2.gz ZFPWHJRHJIUSLZ-UHFFFAOYSA-O 1 0 368.501 3.737 10 30 FHEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)[C@@H](C)C(=O)N[C@@H](C)CC ZINC000249705947 717164955 /nfs/dbraw/zinc/16/49/55/717164955.db2.gz NSKAIAQQINMXQS-QIPPXTIRSA-O 1 0 360.478 3.557 10 30 FHEERO CCc1ccc(NC2=C([n+]3ccccc3)C(=O)c3ccccc3C2=O)cc1 ZINC000040963279 211765886 /nfs/dbraw/zinc/76/58/86/211765886.db2.gz NMRGDZAYZCEZCJ-UHFFFAOYSA-O 1 0 355.417 3.896 10 30 FHEERO Cc1cc(C)c[n+](C2=C(Nc3ccccc3)C(=O)c3ccccc3C2=O)c1 ZINC000040963397 211765932 /nfs/dbraw/zinc/76/59/32/211765932.db2.gz BMSNWMKNSMHOJD-UHFFFAOYSA-O 1 0 355.417 3.951 10 30 FHEERO CC(=O)NC1CCC([NH2+][C@H](c2nc(C(C)C)no2)C2CCOCC2)CC1 ZINC000328632407 571325255 /nfs/dbraw/zinc/32/52/55/571325255.db2.gz RTBWBZYEQHKHDG-JCYILVPMSA-N 1 0 364.490 3.538 10 30 FHEERO C=C(Br)Cn1c(CCCCCNC(C)=O)nc2ccccc21 ZINC000035146596 210170239 /nfs/dbraw/zinc/17/02/39/210170239.db2.gz MMCXLVAQUIKZOM-UHFFFAOYSA-N 1 0 364.287 3.794 10 30 FHEERO C=CC[C@@](O)(c1ccc(C)cc1)[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000020868569 210155452 /nfs/dbraw/zinc/15/54/52/210155452.db2.gz GWQHFYRCXRDEFX-DHIUTWEWSA-N 1 0 351.490 3.875 10 30 FHEERO CCOC(=O)c1c(C)c(C)sc1NC(=O)[C@@H](C)[N+](C)(C)C1CCCC1 ZINC000029415956 717119537 /nfs/dbraw/zinc/11/95/37/717119537.db2.gz OWFZMFGZRQKREV-CYBMUJFWSA-O 1 0 367.535 3.888 10 30 FHEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)[C@H](C)C(=O)NC(C)(C)C ZINC000249700122 717164823 /nfs/dbraw/zinc/16/48/23/717164823.db2.gz GPFCPJNIAWONIW-JCQPUDPBSA-O 1 0 360.478 3.557 10 30 FHEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)[C@H](C)C(=O)N[C@H](C)CC ZINC000249705946 717165133 /nfs/dbraw/zinc/16/51/33/717165133.db2.gz NSKAIAQQINMXQS-CSTKLKAISA-O 1 0 360.478 3.557 10 30 FHEERO C(#Cc1cncnc1)c1ccc(C[N@@H+]2CCC[C@@H](Nc3ccccc3)C2)cc1 ZINC000011821408 210140220 /nfs/dbraw/zinc/14/02/20/210140220.db2.gz ZOIOLAYERJINDZ-XMMPIXPASA-N 1 0 368.484 3.953 10 30 FHEERO C=CCCC(=O)NC[C@@H](C)Oc1cccc(C[N@H+](C)Cc2ccoc2)c1 ZINC000011997188 263369070 /nfs/dbraw/zinc/36/90/70/263369070.db2.gz CWLYLEBVUFXQNI-QGZVFWFLSA-N 1 0 356.466 3.761 10 30 FHEERO C[N+]1(C)CCC(O)(C#CCOc2cc(Cl)c(Cl)cc2Cl)CC1 ZINC000059366715 717131510 /nfs/dbraw/zinc/13/15/10/717131510.db2.gz FGYGYHLNEPRRQY-UHFFFAOYSA-N 1 0 363.692 3.630 10 30 FHEERO OCC#Cc1ccc(C[N@@H+]2CCC[C@@]3(C=Cc4ccccc4O3)CC2)cc1 ZINC000065531200 210099227 /nfs/dbraw/zinc/09/92/27/210099227.db2.gz WVIHVYHUCMYTCN-XMMPIXPASA-N 1 0 359.469 3.861 10 30 FHEERO CN(Cc1nccs1)[C@@H]1CC12CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000275548181 523603730 /nfs/dbraw/zinc/60/37/30/523603730.db2.gz FVGZZYGYUVCBJH-GOSISDBHSA-N 1 0 352.507 3.501 10 30 FHEERO N#Cc1cc(F)c(C(=O)NC[C@H]2CCCC[N@@H+]2Cc2ccccc2)c(F)c1 ZINC000128645799 568114521 /nfs/dbraw/zinc/11/45/21/568114521.db2.gz YPDUNEKFFXORLY-QGZVFWFLSA-N 1 0 369.415 3.621 10 30 FHEERO CCCCOC(=O)c1ccc(NC(=O)[C@H](C)[N+](C)(C)C2CCCC2)cc1 ZINC000029415825 717119450 /nfs/dbraw/zinc/11/94/50/717119450.db2.gz JPBNHDKUXSKFLJ-INIZCTEOSA-O 1 0 361.506 3.990 10 30 FHEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)[C@@H](C)C(=O)NC(C)(C)C ZINC000249700124 717164592 /nfs/dbraw/zinc/16/45/92/717164592.db2.gz GPFCPJNIAWONIW-ZAMGYDSWSA-O 1 0 360.478 3.557 10 30 FHEERO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([N@@H+](C)CC(C)C)C2 ZINC000014536179 210146155 /nfs/dbraw/zinc/14/61/55/210146155.db2.gz IRAVFMKPOYGCNF-GOSISDBHSA-N 1 0 372.557 3.530 10 30 FHEERO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([N@@H+](C)CC(C)C)C2 ZINC000014536180 210145423 /nfs/dbraw/zinc/14/54/23/210145423.db2.gz IRAVFMKPOYGCNF-SFHVURJKSA-N 1 0 372.557 3.530 10 30 FHEERO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1cccc(F)c1 ZINC000027299543 220532269 /nfs/dbraw/zinc/53/22/69/220532269.db2.gz JMLTWETXXXBEBZ-UHFFFAOYSA-O 1 0 370.835 3.820 10 30 FHEERO CCOC(=O)c1cc(C)sc1NC(=O)[C@@H](C)[N+](C)(C)C1CCCC1 ZINC000151926727 717154194 /nfs/dbraw/zinc/15/41/94/717154194.db2.gz JTBLTFIYIFMRQD-CYBMUJFWSA-O 1 0 353.508 3.579 10 30 FHEERO C[C@H](C(=O)Nc1ccc(Br)cc1F)[N+](C)(C)C1CCCC1 ZINC000015457910 717112356 /nfs/dbraw/zinc/11/23/56/717112356.db2.gz RNMKDUWBTGUETE-LLVKDONJSA-O 1 0 358.275 3.934 10 30 FHEERO C[C@@H](C(=O)Nc1ccc(Br)cc1F)[N+](C)(C)C1CCCC1 ZINC000015457909 717112361 /nfs/dbraw/zinc/11/23/61/717112361.db2.gz RNMKDUWBTGUETE-NSHDSACASA-O 1 0 358.275 3.934 10 30 FHEERO C[C@H](NC(=O)C[N+](C)(C)C1CCCC1)c1ccc(Br)cc1 ZINC000029414128 717118339 /nfs/dbraw/zinc/11/83/39/717118339.db2.gz HYSANIHCQFWJGV-ZDUSSCGKSA-O 1 0 354.312 3.645 10 30 FHEERO COc1ccc(NC2=C([n+]3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000040963377 220925874 /nfs/dbraw/zinc/92/58/74/220925874.db2.gz XKPJOJPFGVLEOP-UHFFFAOYSA-O 1 0 371.416 3.651 10 30 FHEERO N#Cc1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCC[C@H]([NH3+])C2)c(Cl)c1 ZINC000214191941 571327882 /nfs/dbraw/zinc/32/78/82/571327882.db2.gz RLKRLNQEXBPQGQ-LRQRDZAKSA-N 1 0 367.880 3.680 10 30 FHEERO CCOC(=O)c1c(C)c(C)sc1NC(=O)[C@H](C)[N+](C)(C)C1CCCC1 ZINC000029415958 717119338 /nfs/dbraw/zinc/11/93/38/717119338.db2.gz OWFZMFGZRQKREV-ZDUSSCGKSA-O 1 0 367.535 3.888 10 30 FHEERO C=CC[C@@H]1CC=C[C@@H](C)[N@H+]1Cc1nc(-c2ccc(C(=O)OC)cc2)no1 ZINC000012760728 220026048 /nfs/dbraw/zinc/02/60/48/220026048.db2.gz TWHDPVLVRGNDDV-RHSMWYFYSA-N 1 0 353.422 3.618 10 30 FHEERO C=CCCC(=O)NC[C@H](C)Oc1cccc(C[N@H+](C)Cc2ccoc2)c1 ZINC000011997186 263369281 /nfs/dbraw/zinc/36/92/81/263369281.db2.gz CWLYLEBVUFXQNI-KRWDZBQOSA-N 1 0 356.466 3.761 10 30 FHEERO C=CCC[C@H](C[N@@H+]1CCCOCC1)Oc1ccc(-c2ccccc2)nn1 ZINC000072473083 571053872 /nfs/dbraw/zinc/05/38/72/571053872.db2.gz OVRRWDZMNRSHCP-LJQANCHMSA-N 1 0 353.466 3.580 10 30 FHEERO C[C@@H](NC(=O)C[N+](C)(C)C1CCCC1)c1ccc(Br)cc1 ZINC000029414125 717118324 /nfs/dbraw/zinc/11/83/24/717118324.db2.gz HYSANIHCQFWJGV-CYBMUJFWSA-O 1 0 354.312 3.645 10 30 FHEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)[C@@H](C)C(=O)NC(C)(C)C ZINC000249700123 717164708 /nfs/dbraw/zinc/16/47/08/717164708.db2.gz GPFCPJNIAWONIW-NPMABZOXSA-O 1 0 360.478 3.557 10 30 FHEERO C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C)CC1 ZINC000005800358 132306070 /nfs/dbraw/zinc/30/60/70/132306070.db2.gz GNJNAQXLBVPQJY-UHFFFAOYSA-N 1 0 359.477 3.538 10 30 FHEERO CCOC(=O)[C@@H]1C[N@H+](Cc2ccccc2Cl)C[C@H]1c1ccccc1C#N ZINC000085348066 521140604 /nfs/dbraw/zinc/14/06/04/521140604.db2.gz VDLRKMMYPPMKKT-RBUKOAKNSA-N 1 0 368.864 3.990 10 30 FHEERO NC(=S)NN=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)[NH2+][C@H]2c1ccccc1 ZINC000006252447 570644452 /nfs/dbraw/zinc/64/44/52/570644452.db2.gz FZBXSVPFDCIYND-SEXKYXSUSA-N 1 0 364.518 3.678 10 30 FHEERO C=CCC[C@H](C[N@@H+]1CCCOCC1)Oc1ccc2cccc(OC)c2n1 ZINC000072470729 571053833 /nfs/dbraw/zinc/05/38/33/571053833.db2.gz YCHIWYRAVHUSOP-GOSISDBHSA-N 1 0 356.466 3.679 10 30 FHEERO Cc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1 ZINC000027299538 524606067 /nfs/dbraw/zinc/60/60/67/524606067.db2.gz IRBKLYHXUXRYNG-UHFFFAOYSA-O 1 0 366.872 3.989 10 30 FHEERO Cc1nn(C)c(C)c1NC(=O)[C@@]12CCC[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000328606656 571324035 /nfs/dbraw/zinc/32/40/35/571324035.db2.gz SIJJELWGLSNHAJ-WIYYLYMNSA-N 1 0 352.482 3.927 10 30 FHEERO CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)[N+](C)(C)C2CCCC2)cc1 ZINC000029415823 717119209 /nfs/dbraw/zinc/11/92/09/717119209.db2.gz JPBNHDKUXSKFLJ-MRXNPFEDSA-O 1 0 361.506 3.990 10 30 FHEERO COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)C[N+](C)(C)C1CCCC1 ZINC000029416003 717119494 /nfs/dbraw/zinc/11/94/94/717119494.db2.gz TWVYDDFQJIOWHS-UHFFFAOYSA-O 1 0 374.288 3.738 10 30 FHEERO CCOc1ccc(NC2=C([n+]3ccccc3)C(=O)c3ccccc3C2=O)cc1 ZINC000040963311 220925672 /nfs/dbraw/zinc/92/56/72/220925672.db2.gz MCNMWVHDVWRCIJ-UHFFFAOYSA-O 1 0 371.416 3.733 10 30 FHEERO N#Cc1c(Cl)cccc1OC[C@H](O)C[N@@H+]1CCC[C@H]1Cc1ccccc1 ZINC000014192237 560220992 /nfs/dbraw/zinc/22/09/92/560220992.db2.gz HSTMYWDURDPUMY-ZWKOTPCHSA-N 1 0 370.880 3.658 10 30 in-vitro FHEERO C=C[C@@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc21 ZINC000105152039 222365657 /nfs/dbraw/zinc/36/56/57/222365657.db2.gz LBXIBQQYUBUMMK-AJAKECSLSA-N 1 0 366.461 3.744 10 30 FHEERO CCCCCCCCCC[NH+]1CCOCCOCCOCCOCC1 ZINC000111890225 520019020 /nfs/dbraw/zinc/01/90/20/520019020.db2.gz OQYMCCVEJUOMCX-UHFFFAOYSA-N 1 0 359.551 3.509 10 30 FHEERO