smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCNc1[nH+]cc(C)c2[nH]c3ccc(OC)cc3c21 ZINC000100907808 204000065 /nfs/dbraw/zinc/00/00/65/204000065.db2.gz BPKDSPUILXXUKU-UHFFFAOYSA-N 2 0 340.471 4.129 1 0 EIAFRP CC[NH+](CC)CCCNc1cc[nH+]c2ccc(OC(F)(F)F)cc12 ZINC000028132369 202165789 /nfs/dbraw/zinc/16/57/89/202165789.db2.gz MKWWLEAWGHPCGV-UHFFFAOYSA-N 2 0 341.377 4.277 1 0 EIAFRP CCC[NH+](CCC)[C@H]1CCc2ccc3[nH]cc(C[NH+](C)C)c3c2C1 ZINC000013741719 201913061 /nfs/dbraw/zinc/91/30/61/201913061.db2.gz BZORTZGFMNCZKW-SFHVURJKSA-N 2 0 327.516 4.209 1 0 EIAFRP CCCC[C@@H](CN[C@H](C)C[NH2+]C)[NH2+]CC1CCC(C(C)(C)C)CC1 ZINC000022938883 202095002 /nfs/dbraw/zinc/09/50/02/202095002.db2.gz FGRRDEWJSJFTCW-OAHAVBBTSA-N 2 0 339.612 4.185 3 0 EIAFRP C[NH+](C)CCc1ccc(C2=CC[C@H]3C[N@H+](Cc4ccccc4)C[C@@H]23)cc1 ZINC000036289133 202320056 /nfs/dbraw/zinc/32/00/56/202320056.db2.gz XVEDKZVZEARJTI-LADGPHEKSA-N 2 0 346.518 4.326 1 0 EIAFRP C[C@@H]1[NH2+]C[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H]([NH+](C)C)CC[C@@]54C)[C@@H]2CC[C@H]13 ZINC000118913762 201079670 /nfs/dbraw/zinc/07/96/70/201079670.db2.gz PHYSDIZFXRPRAH-ALCLCTQTSA-N 2 0 342.571 4.467 1 0 EIAFRP C[NH+](C)[C@H]1c2ccccc2-c2ccc(OCC[NH+]3CCCCC3)cc21 ZINC000026641938 202146657 /nfs/dbraw/zinc/14/66/57/202146657.db2.gz TYVURQJNWGIBHS-QFIPXVFZSA-N 2 0 336.479 4.183 1 0 EIAFRP C[NH+](C)CCc1ccc(C2=CC[C@@H]3C[N@H+](Cc4ccccc4)C[C@H]23)cc1 ZINC000029128320 202181823 /nfs/dbraw/zinc/18/18/23/202181823.db2.gz XVEDKZVZEARJTI-VWNXMTODSA-N 2 0 346.518 4.326 1 0 EIAFRP Cn1cc(C2CC[NH+](CCC[NH+]3CCCCC3)CC2)c2ccccc21 ZINC000034801034 202277848 /nfs/dbraw/zinc/27/78/48/202277848.db2.gz GVEDWYJBOAYFLH-UHFFFAOYSA-N 2 0 339.527 4.234 1 0 EIAFRP CC(C)C[N@H+](Cc1cc(F)ccc1C(F)(F)F)C1CC[NH2+]CC1 ZINC000036093172 213061489 /nfs/dbraw/zinc/06/14/89/213061489.db2.gz ALDYOAMDNHLYFY-UHFFFAOYSA-N 2 0 332.385 4.055 1 0 EIAFRP Cc1[nH+]c2ccccc2c(Nc2ccc(N3CC[NH+](C)CC3)cc2)c1C ZINC000053050145 132185925 /nfs/dbraw/zinc/18/59/25/132185925.db2.gz YAPCYKZPQAMZQI-UHFFFAOYSA-N 2 0 346.478 4.347 1 0 EIAFRP FC(F)(F)c1ccccc1C[N@H+](C1CCCC1)C1CC[NH2+]CC1 ZINC000036093140 213061337 /nfs/dbraw/zinc/06/13/37/213061337.db2.gz XEPDVQDRLJLQLN-UHFFFAOYSA-N 2 0 326.406 4.202 1 0 EIAFRP C[n+]1ccc2ccccc2c1CCCCc1c2ccccc2cc[n+]1C ZINC000028712413 212632902 /nfs/dbraw/zinc/63/29/02/212632902.db2.gz ZGKRBKPULBFLDB-UHFFFAOYSA-N 2 0 342.486 4.207 1 0 EIAFRP C[NH+]1CCC(c2c[nH]c3ccc(NC(=[NH2+])c4ccccc4)cc32)CC1 ZINC000073273401 216371653 /nfs/dbraw/zinc/37/16/53/216371653.db2.gz KFWCDBVDGXETMV-UHFFFAOYSA-N 2 0 332.451 4.415 1 0 EIAFRP c1ccc2c(C[NH+]3CC[C@@]4(C3)CCC[N@@H+](CC3CCC3)C4)ccnc2c1 ZINC000011817408 211250793 /nfs/dbraw/zinc/25/07/93/211250793.db2.gz AFCZXJWYBNYVIN-QHCPKHFHSA-N 2 0 349.522 4.323 1 0 EIAFRP c1cc[n+](CCCCCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1 ZINC000049784443 214031309 /nfs/dbraw/zinc/03/13/09/214031309.db2.gz ITGJRHQRAUMBLB-UHFFFAOYSA-O 2 0 331.463 4.157 1 0 EIAFRP CC(C)C[N@H+](Cc1ccc(F)cc1C(F)(F)F)C1CC[NH2+]CC1 ZINC000036093159 213062111 /nfs/dbraw/zinc/06/21/11/213062111.db2.gz SYBBVGDRPQQUDK-UHFFFAOYSA-N 2 0 332.385 4.055 1 0 EIAFRP C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H]([NH3+])CC[C@]5(C)[C@H]4CC[C@]23C[N@@H+]1C ZINC000095911221 291009103 /nfs/dbraw/zinc/00/91/03/291009103.db2.gz MDZRHDNUSKCTSP-QLPKIABKSA-N 2 0 328.544 4.207 1 0 biogenic,in-vitro EIAFRP Fc1ccc(C[N@H+](CC2CCC2)C2CC[NH2+]CC2)c(C(F)(F)F)c1 ZINC000036093133 213061508 /nfs/dbraw/zinc/06/15/08/213061508.db2.gz VVKADMNJXPXHTR-UHFFFAOYSA-N 2 0 344.396 4.199 1 0 EIAFRP Cc1sc2ccccc2[n+]1CCC[n+]1c(C)sc2ccccc21 ZINC000072139758 216025571 /nfs/dbraw/zinc/02/55/71/216025571.db2.gz JMCMYSRBWCGQAZ-UHFFFAOYSA-N 2 0 340.517 4.398 1 0 EIAFRP C[NH+](C)CCc1ccc(C2=CC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]23)cc1 ZINC000036289134 213081866 /nfs/dbraw/zinc/08/18/66/213081866.db2.gz XVEDKZVZEARJTI-ISKFKSNPSA-N 2 0 346.518 4.326 1 0 EIAFRP CC(C)[NH+]1CCC(Oc2ccc(C[NH+]3CCCCCC3)cc2)CC1 ZINC000013613438 211592609 /nfs/dbraw/zinc/59/26/09/211592609.db2.gz WXRNQGKALPBTPJ-UHFFFAOYSA-N 2 0 330.516 4.314 1 0 EIAFRP CCCC[N@H+](Cc1ccc(F)cc1C(F)(F)F)C1CC[NH2+]CC1 ZINC000036093178 213062024 /nfs/dbraw/zinc/06/20/24/213062024.db2.gz SBVQNQUTDWXCGV-UHFFFAOYSA-N 2 0 332.385 4.199 1 0 EIAFRP C[C@H](c1ccccn1)[N@H+](CCCC[NH3+])Cc1ncccc1C(C)(C)C ZINC000066065977 215005265 /nfs/dbraw/zinc/00/52/65/215005265.db2.gz OSJFHDCHORASQE-QGZVFWFLSA-N 2 0 340.515 4.076 1 0 EIAFRP Cc1cc(C[NH2+]CCCCC[NH2+]Cc2ccc(Cl)cc2)ccc1O ZINC000045166913 213712995 /nfs/dbraw/zinc/71/29/95/213712995.db2.gz INQRQXHQWAIYAO-UHFFFAOYSA-N 2 0 346.902 4.404 1 0 EIAFRP CC(C)(C)c1cc[n+](CCCC[n+]2ccc(C(C)(C)C)cc2)cc1 ZINC000066100272 215009648 /nfs/dbraw/zinc/00/96/48/215009648.db2.gz DVTOGPVSMNYLJQ-UHFFFAOYSA-N 2 0 326.528 4.337 1 0 EIAFRP CCC(CC)[N@H+](Cc1ccccc1C(F)(F)F)C1CC[NH2+]CC1 ZINC000036093139 213062277 /nfs/dbraw/zinc/06/22/77/213062277.db2.gz WZPMHSHOXSEHPH-UHFFFAOYSA-N 2 0 328.422 4.448 1 0 EIAFRP CC1=[NH+]c2ccc(Cl)cc2[C@H](c2ccccc2)N1CC[NH+](C)C ZINC000072123249 216015623 /nfs/dbraw/zinc/01/56/23/216015623.db2.gz WJRKINJUFPNAKE-IBGZPJMESA-N 2 0 327.859 4.357 1 0 EIAFRP CC1=[NH+]c2ccc(Cl)cc2[C@@H](c2ccccc2)N1CC[NH+](C)C ZINC000072123250 216015035 /nfs/dbraw/zinc/01/50/35/216015035.db2.gz WJRKINJUFPNAKE-LJQANCHMSA-N 2 0 327.859 4.357 1 0 EIAFRP c1ccc2c(C[NH+]3CC[C@]4(C3)CCC[N@@H+](CC3CCC3)C4)ccnc2c1 ZINC000011817407 211249917 /nfs/dbraw/zinc/24/99/17/211249917.db2.gz AFCZXJWYBNYVIN-HSZRJFAPSA-N 2 0 349.522 4.323 1 0 EIAFRP Cc1c[nH+]c2ccccc2c1Nc1ccc(N2CC[N@H+](C)[C@H](C)C2)cc1 ZINC000052962005 132185892 /nfs/dbraw/zinc/18/58/92/132185892.db2.gz TVLLCWBBMXDYLI-QGZVFWFLSA-N 2 0 346.478 4.427 1 0 EIAFRP