smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN1c2cc(OC)c(C[NH2+]C)cc2C(C)=CC1(C)C ZINC000223799028 563736592 /nfs/dbraw/zinc/73/65/92/563736592.db2.gz WMMDQEWUFPLPTF-UHFFFAOYSA-N 1 0 302.462 4.217 40 10 DICBRO CC[NH2+]Cc1cc2c(cc1OC)N(C(C)C)C(C)(C)C[C@@H]2C ZINC000223786226 563736628 /nfs/dbraw/zinc/73/66/28/563736628.db2.gz KRDOCAYDEHGESO-AWEZNQCLSA-N 1 0 304.478 4.305 40 10 DICBRO Oc1ccccc1C[N@H+](Cc1ccc2c[nH]nc2c1)C1CCCC1 ZINC000124084225 1043499195 /nfs/dbraw/zinc/49/91/95/1043499195.db2.gz UDEFPJUTQXFCLE-UHFFFAOYSA-N 1 0 321.424 4.213 40 10 DICBRO Cc1cc([C@@H]2CCCCC[N@H+]2Cc2ccc(N(C)C)cc2)on1 ZINC000019120264 182105287 /nfs/dbraw/zinc/10/52/87/182105287.db2.gz HDNXOPQCKZVWOG-SFHVURJKSA-N 1 0 313.445 4.166 40 10 DICBRO Cc1cc(C)c(O)c(C[N@@H+](C)Cc2c(O)ccc3ccccc32)c1 ZINC000001760405 563295197 /nfs/dbraw/zinc/29/51/97/563295197.db2.gz VVSRAIJNARUXJQ-UHFFFAOYSA-N 1 0 321.420 4.500 40 10 DICBRO CCCCN1c2cc(OC)c(C[NH2+]C)cc2[C@H](C)CC1(C)C ZINC000260725398 563780958 /nfs/dbraw/zinc/78/09/58/563780958.db2.gz VWLQHUPCCKGTAW-CQSZACIVSA-N 1 0 304.478 4.307 40 10 DICBRO CCN1c2cc(OC)c(C[NH2+]C(C)C)cc2C(C)=CC1(C)C ZINC000223823024 1044372878 /nfs/dbraw/zinc/37/28/78/1044372878.db2.gz CVNHJMMKOGHFBZ-UHFFFAOYSA-N 1 0 302.462 4.215 40 10 DICBRO C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH2+]C2CCCCC2)c1[O-] ZINC000001679494 563290479 /nfs/dbraw/zinc/29/04/79/563290479.db2.gz PRTJCGANEKRDJW-UHFFFAOYSA-N 1 0 318.505 4.174 40 10 in-vitro DICBRO COCCC[NH2+]Cc1cc(C)n(-c2cc(Cl)ccc2C)c1C ZINC000223673460 563735079 /nfs/dbraw/zinc/73/50/79/563735079.db2.gz LXIZTZGXUWYLFK-UHFFFAOYSA-N 1 0 320.864 4.182 40 10 DICBRO Cc1cc([C@@H]2CCCCC[N@@H+]2Cc2cc(Cl)ccc2O)on1 ZINC000019120227 182105375 /nfs/dbraw/zinc/10/53/75/182105375.db2.gz GYSKLUJTQGEWCR-HNNXBMFYSA-N 1 0 320.820 4.459 40 10 DICBRO CCC[NH2+]Cc1cc2c(cc1OC)N(CC)C(C)(C)C[C@H]2C ZINC000260722412 333592105 /nfs/dbraw/zinc/59/21/05/333592105.db2.gz OKBKLZKTBWMECP-CQSZACIVSA-N 1 0 304.478 4.307 40 10 DICBRO COCCC[NH2+]Cc1cc(C)n(-c2ccc(C)c(Cl)c2)c1C ZINC000223673918 563735116 /nfs/dbraw/zinc/73/51/16/563735116.db2.gz RWWPJPVKEAVIBH-UHFFFAOYSA-N 1 0 320.864 4.182 40 10 DICBRO CCC[NH2+]Cc1cc2c(cc1OC)N(CC)C(C)(C)C=C2C ZINC000223821160 1044372265 /nfs/dbraw/zinc/37/22/65/1044372265.db2.gz OUJSOPOEYXBRES-UHFFFAOYSA-N 1 0 302.462 4.217 40 10 DICBRO Nc1cc(CO)cc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000003799478 181045793 /nfs/dbraw/zinc/04/57/93/181045793.db2.gz GZHHMAFXYHPHBO-UHFFFAOYSA-N 1 0 315.376 4.206 40 10 in-vivo DICBRO CCN(CC)c1ccc(C[NH2+]Cc2ccccc2Cl)cc1 ZINC000006869704 563639185 /nfs/dbraw/zinc/63/91/85/563639185.db2.gz AAEYFUSIAYSAHL-UHFFFAOYSA-N 1 0 302.849 4.476 40 10 DICBRO CCCN1c2cc(OC)c(C[NH2+]CC)cc2[C@@H](C)CC1(C)C ZINC000223786146 563736639 /nfs/dbraw/zinc/73/66/39/563736639.db2.gz SCHPQPKUDSXCIR-AWEZNQCLSA-N 1 0 304.478 4.307 40 10 DICBRO Cc1ccc2ccc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c2c1 ZINC000005027450 181192741 /nfs/dbraw/zinc/19/27/41/181192741.db2.gz CKCXBLGUBZLMAG-UHFFFAOYSA-N 1 0 303.429 4.209 40 10 DICBRO Cc1cc([C@H]2CCCCC[N@H+]2Cc2ccc(N(C)C)cc2)on1 ZINC000019120261 182105006 /nfs/dbraw/zinc/10/50/06/182105006.db2.gz HDNXOPQCKZVWOG-GOSISDBHSA-N 1 0 313.445 4.166 40 10 DICBRO C[NH+](C)Cc1cc(C(C)(C)CC(C)(C)C)cc(C[NH+](C)C)c1[O-] ZINC000001706381 563292744 /nfs/dbraw/zinc/29/27/44/563292744.db2.gz NOCZUJDWKXXYKK-UHFFFAOYSA-N 1 0 320.521 4.229 40 10 DICBRO Cc1cccc(C[N@H+](C)Cc2cc(Cl)cc(C)c2O)c1O ZINC000001760412 563295329 /nfs/dbraw/zinc/29/53/29/563295329.db2.gz SEQPALHQCJBUCE-UHFFFAOYSA-N 1 0 305.805 4.000 40 10 DICBRO Oc1ccc([C@H](Cc2ccccc2)[NH2+]Cc2ccccc2)c(O)c1 ZINC000031923713 563441500 /nfs/dbraw/zinc/44/15/00/563441500.db2.gz UBNQKBDIMHVEPC-FQEVSTJZSA-N 1 0 319.404 4.171 40 10 DICBRO CC[NH2+]Cc1cc2c(cc1OC)N(C(C)C)C(C)(C)C=C2C ZINC000223801037 563736667 /nfs/dbraw/zinc/73/66/67/563736667.db2.gz ZJHGJRVQNXCCEK-UHFFFAOYSA-N 1 0 302.462 4.215 40 10 DICBRO c1ccc(/N=N/c2ccc(OCC[n+]3ccccc3)cc2)cc1 ZINC000230468826 563773468 /nfs/dbraw/zinc/77/34/68/563773468.db2.gz JOZGGVNXJNCEGF-QZQOTICOSA-N 1 0 304.373 4.469 40 10 DICBRO CC[NH2+]Cc1cc2c(cc1OC)N(C(C)C)C(C)(C)C[C@H]2C ZINC000260719630 563781111 /nfs/dbraw/zinc/78/11/11/563781111.db2.gz KRDOCAYDEHGESO-CQSZACIVSA-N 1 0 304.478 4.305 40 10 DICBRO CCN(CC)c1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1 ZINC000006869691 190625797 /nfs/dbraw/zinc/62/57/97/190625797.db2.gz HJXPPQSCPQCBFR-UHFFFAOYSA-N 1 0 321.468 4.346 40 10 DICBRO Cc1cc([C@H]2CCCCC[N@@H+]2Cc2cc(Cl)ccc2O)on1 ZINC000019120229 182105469 /nfs/dbraw/zinc/10/54/69/182105469.db2.gz GYSKLUJTQGEWCR-OAHLLOKOSA-N 1 0 320.820 4.459 40 10 DICBRO CCCN1c2cc(OC)c(C[NH2+]CC)cc2[C@H](C)CC1(C)C ZINC000260722749 333592120 /nfs/dbraw/zinc/59/21/20/333592120.db2.gz SCHPQPKUDSXCIR-CQSZACIVSA-N 1 0 304.478 4.307 40 10 DICBRO COCCC[NH2+]Cc1cc(C)n(-c2cccc(Cl)c2C)c1C ZINC000223672365 563735042 /nfs/dbraw/zinc/73/50/42/563735042.db2.gz IRTYBKNAFPBASA-UHFFFAOYSA-N 1 0 320.864 4.182 40 10 DICBRO CCCN1c2cc(OC)c(C[NH2+]CC)cc2C(C)=CC1(C)C ZINC000223800956 563736670 /nfs/dbraw/zinc/73/66/70/563736670.db2.gz ZFGPYTQYJRBWOY-UHFFFAOYSA-N 1 0 302.462 4.217 40 10 DICBRO Cc1ccc(-c2cn3c([n+]2Cc2ccccc2)SCCC3)cc1 ZINC000026441782 182441546 /nfs/dbraw/zinc/44/15/46/182441546.db2.gz ZBNFAJFZSDEDFA-UHFFFAOYSA-N 1 0 321.469 4.295 40 10 DICBRO CCN(CC)c1ccc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc1 ZINC000006869664 563639052 /nfs/dbraw/zinc/63/90/52/563639052.db2.gz AIFYIVWSYMKVLO-UHFFFAOYSA-N 1 0 312.501 4.447 40 10 DICBRO CCC[NH2+]Cc1cc2c(cc1OC)N(CC)C(C)(C)C[C@@H]2C ZINC000223788154 201656664 /nfs/dbraw/zinc/65/66/64/201656664.db2.gz OKBKLZKTBWMECP-AWEZNQCLSA-N 1 0 304.478 4.307 40 10 DICBRO Oc1c([C@H](c2ccc(F)cc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000000067256 563592895 /nfs/dbraw/zinc/59/28/95/563592895.db2.gz ASXOSTOFHSBSSS-IBGZPJMESA-N 1 0 322.383 4.265 40 10 DICBRO Oc1c([C@H](c2ccccc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000045944490 1047565290 /nfs/dbraw/zinc/56/52/90/1047565290.db2.gz DMPJVOWKYCKFJN-IBGZPJMESA-N 1 0 304.393 4.126 40 10 DICBRO CCOc1cc2[nH+]ccc(Nc3ccc(N)cc3)c2cc1OCC ZINC000064875347 257128245 /nfs/dbraw/zinc/12/82/45/257128245.db2.gz AIKBZBNFAQMLRV-UHFFFAOYSA-N 1 0 323.396 4.358 40 10 DICBRO Oc1ccc([C@@H](Cc2ccccc2)[NH2+]Cc2ccccc2)c(O)c1 ZINC000031923711 563441511 /nfs/dbraw/zinc/44/15/11/563441511.db2.gz UBNQKBDIMHVEPC-HXUWFJFHSA-N 1 0 319.404 4.171 40 10 DICBRO Oc1c([C@@H](c2ccccc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000045944491 1047565115 /nfs/dbraw/zinc/56/51/15/1047565115.db2.gz DMPJVOWKYCKFJN-LJQANCHMSA-N 1 0 304.393 4.126 40 10 DICBRO C[n+]1c(/C=C/c2ccc(N3CCCC3)cc2)sc2ccccc21 ZINC000005390216 181237870 /nfs/dbraw/zinc/23/78/70/181237870.db2.gz XLOBBUJQRFADFN-UHFFFAOYSA-N 1 0 321.469 4.496 40 10 DICBRO Oc1c([C@@H](c2ccc(F)cc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000000067244 563592916 /nfs/dbraw/zinc/59/29/16/563592916.db2.gz ASXOSTOFHSBSSS-LJQANCHMSA-N 1 0 322.383 4.265 40 10 DICBRO CCN1c2cc(OC)c(C[NH2+]C(C)C)cc2[C@@H](C)CC1(C)C ZINC000223790538 563736630 /nfs/dbraw/zinc/73/66/30/563736630.db2.gz UYMRYRRLZDNPNA-AWEZNQCLSA-N 1 0 304.478 4.305 40 10 DICBRO CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21 ZINC000004714750 181141244 /nfs/dbraw/zinc/14/12/44/181141244.db2.gz RVEUMDGZMIFQIU-UHFFFAOYSA-N 1 0 303.429 4.384 40 10 DICBRO CCN1c2cc(OC)c(C[NH2+]C(C)C)cc2[C@H](C)CC1(C)C ZINC000260725358 333592009 /nfs/dbraw/zinc/59/20/09/333592009.db2.gz UYMRYRRLZDNPNA-CQSZACIVSA-N 1 0 304.478 4.305 40 10 DICBRO COCc1cc(C(C)(C)C)cc(C[NH2+]C2CCCCC2)c1O ZINC000001594601 563286939 /nfs/dbraw/zinc/28/69/39/563286939.db2.gz JENIELNHVCCHQF-UHFFFAOYSA-N 1 0 305.462 4.258 40 10 DICBRO Cc1ccc2c(ccc(/C=C3/C=CN(C)c4ccccc43)[n+]2C)c1 ZINC000004365927 563327468 /nfs/dbraw/zinc/32/74/68/563327468.db2.gz FTXVDFOVPDQQOF-UHFFFAOYSA-N 1 0 313.424 4.477 40 10 DICBRO CCCCN1c2cc(OC)c(C[NH2+]C)cc2[C@@H](C)CC1(C)C ZINC000223784091 563736631 /nfs/dbraw/zinc/73/66/31/563736631.db2.gz VWLQHUPCCKGTAW-AWEZNQCLSA-N 1 0 304.478 4.307 40 10 DICBRO COCCC[NH2+]Cc1cc(C)n(-c2ccc(Cl)cc2C)c1C ZINC000223672918 563735247 /nfs/dbraw/zinc/73/52/47/563735247.db2.gz OOYBLXQPQZQZKJ-UHFFFAOYSA-N 1 0 320.864 4.182 40 10 DICBRO