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@@H]1C[N@@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc(O)c2)CCO3)C[C@H](C)O1 ZINC000011975601 204366235 /nfs/dbraw/zinc/36/62/35/204366235.db2.gz OXWDADDNLSVIFO-HDICACEKSA-N 2 2 382.504 3.396 1 0 GGAFLP C[C@@H]1C[N@H+](Cc2ccc3c(c2)C[NH+](Cc2cccc(O)c2)CCO3)C[C@H](C)O1 ZINC000011975601 204366240 /nfs/dbraw/zinc/36/62/40/204366240.db2.gz OXWDADDNLSVIFO-HDICACEKSA-N 2 2 382.504 3.396 1 0 GGAFLP C[C@@H]1C[NH+](Cc2ccc3c(c2)C[N@@H+](Cc2cccc(O)c2)CCO3)C[C@H](C)O1 ZINC000011975601 204366241 /nfs/dbraw/zinc/36/62/41/204366241.db2.gz OXWDADDNLSVIFO-HDICACEKSA-N 2 2 382.504 3.396 1 0 GGAFLP C[C@@H]1C[NH+](Cc2ccc3c(c2)C[N@H+](Cc2cccc(O)c2)CCO3)C[C@H](C)O1 ZINC000011975601 204366246 /nfs/dbraw/zinc/36/62/46/204366246.db2.gz OXWDADDNLSVIFO-HDICACEKSA-N 2 2 382.504 3.396 1 0 GGAFLP O=C(Nc1ccc2c(c1)CC[N@H+](C1CCC1)CC2)c1ccc(-n2cc[nH+]c2)cn1 ZINC000045228115 205093998 /nfs/dbraw/zinc/09/39/98/205093998.db2.gz ABMBCURIGHSSCW-UHFFFAOYSA-N 2 2 387.487 3.473 1 0 GGAFLP O=C(Nc1ccc2c(c1)CC[N@@H+](C1CCC1)CC2)c1ccc(-n2cc[nH+]c2)cn1 ZINC000045228115 205094000 /nfs/dbraw/zinc/09/40/00/205094000.db2.gz ABMBCURIGHSSCW-UHFFFAOYSA-N 2 2 387.487 3.473 1 0 GGAFLP O=C(Nc1cccc(Cl)c1)N1CC[NH+](C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084709003 205398952 /nfs/dbraw/zinc/39/89/52/205398952.db2.gz XOFURTMJFUZZKK-INIZCTEOSA-N 2 2 376.932 3.364 1 0 GGAFLP O=C(Nc1cccc(Cl)c1)N1CC[NH+](C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084709003 205398955 /nfs/dbraw/zinc/39/89/55/205398955.db2.gz XOFURTMJFUZZKK-INIZCTEOSA-N 2 2 376.932 3.364 1 0 GGAFLP CCOc1ccc2cc(-c3nn(C[C@H]4CCC[NH2+]4)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084688669 205399027 /nfs/dbraw/zinc/39/90/27/205399027.db2.gz MNNYBXGZTJLPTJ-QGZVFWFLSA-N 2 2 388.475 3.379 1 0 GGAFLP CCc1nn(-c2ccccc2)c2cc(N3CC[NH+](C4CC[NH2+]CC4)CC3)ccc12 ZINC000072176505 136167456 /nfs/dbraw/zinc/16/74/56/136167456.db2.gz RUYVRSXFFQDHTI-UHFFFAOYSA-N 2 2 389.547 3.462 1 0 GGAFLP O=C(NC1CC1)C1CC[NH+](C2CC[NH+](Cc3ccc4ccccc4n3)CC2)CC1 ZINC000011662493 206225813 /nfs/dbraw/zinc/22/58/13/206225813.db2.gz PSDBJMCESLTLDL-UHFFFAOYSA-N 2 2 392.547 3.190 1 0 GGAFLP COc1cc2[nH+]c3c(c4c2c(c1OC)NCC4)CCc1cc(OCC[NH3+])ccc1-3 ZINC000028013112 207333011 /nfs/dbraw/zinc/33/30/11/207333011.db2.gz XGVZDKSLHNVFOJ-UHFFFAOYSA-N 2 2 391.471 3.323 1 0 GGAFLP C[NH+]1CCN(c2[nH+]c(N)nc3[nH]c(-c4ccc(Cl)c(Cl)c4)cc32)CC1 ZINC000095595253 136182483 /nfs/dbraw/zinc/18/24/83/136182483.db2.gz RTJMINKPGXBRGV-UHFFFAOYSA-N 2 2 377.279 3.266 1 0 GGAFLP COC(=O)C[C@H]1c2ccccc2[NH+]=C(N2CC[NH+](C)CC2)N1C1CCCCC1 ZINC000100881651 211392264 /nfs/dbraw/zinc/39/22/64/211392264.db2.gz QTBHIJCMIXWSGR-FQEVSTJZSA-N 2 2 384.524 3.174 1 0 GGAFLP C[N@H+](CC[NH3+])C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072177684 211081320 /nfs/dbraw/zinc/08/13/20/211081320.db2.gz WAUUCTJKGIPDOX-LBPRGKRZSA-N 2 2 381.320 3.196 1 0 GGAFLP C[N@@H+](CC[NH3+])C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072177684 211081323 /nfs/dbraw/zinc/08/13/23/211081323.db2.gz WAUUCTJKGIPDOX-LBPRGKRZSA-N 2 2 381.320 3.196 1 0 GGAFLP Cc1ccc(-c2[nH+]c3n(c2Nc2ccc(F)cc2)CCN(C(=O)C[NH3+])C3)cc1 ZINC000072111257 211068875 /nfs/dbraw/zinc/06/88/75/211068875.db2.gz ZAODGNGYVZHNJR-UHFFFAOYSA-N 2 2 379.439 3.042 1 0 GGAFLP COc1cc2[nH]c(CCc3[nH]c4cc(OC)c(OC)cc4[nH+]3)[nH+]c2cc1OC ZINC000013281724 212149748 /nfs/dbraw/zinc/14/97/48/212149748.db2.gz OMUNAGZLLHKPOT-UHFFFAOYSA-N 2 2 382.420 3.259 1 0 GGAFLP C[NH+](C)C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000014947745 221318778 /nfs/dbraw/zinc/31/87/78/221318778.db2.gz PUPSQMCJWKYQII-ACRUOGEOSA-N 2 2 387.474 3.036 1 0 GGAFLP O=C(Nc1ccc(Cl)cc1)N1CC[NH+](C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084709001 222320622 /nfs/dbraw/zinc/32/06/22/222320622.db2.gz BODDKEARCIYMET-INIZCTEOSA-N 2 2 376.932 3.364 1 0 GGAFLP O=C(Nc1ccc(Cl)cc1)N1CC[NH+](C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084709001 222320627 /nfs/dbraw/zinc/32/06/27/222320627.db2.gz BODDKEARCIYMET-INIZCTEOSA-N 2 2 376.932 3.364 1 0 GGAFLP [NH3+]CC(=O)N1CCn2c([nH+]c(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1 ZINC000072110182 205304313 /nfs/dbraw/zinc/30/43/13/205304313.db2.gz GYYCMJYHMMFFNH-UHFFFAOYSA-N 2 2 399.857 3.387 1 0 GGAFLP Nc1[nH+]cnc2c1c(-c1cc3c(cccc3Cl)[nH]1)nn2CC1CC[NH2+]CC1 ZINC000084669857 205397507 /nfs/dbraw/zinc/39/75/07/205397507.db2.gz FJXWCQDGZRUXDN-UHFFFAOYSA-N 2 2 381.871 3.210 1 0 GGAFLP O=C(Nc1ccccc1Cl)N1CC[NH+](C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084713577 205399168 /nfs/dbraw/zinc/39/91/68/205399168.db2.gz TWKNCTJLUAFJMA-INIZCTEOSA-N 2 2 376.932 3.364 1 0 GGAFLP O=C(Nc1ccccc1Cl)N1CC[NH+](C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084713577 205399174 /nfs/dbraw/zinc/39/91/74/205399174.db2.gz TWKNCTJLUAFJMA-INIZCTEOSA-N 2 2 376.932 3.364 1 0 GGAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1cccc(OCC23CC4CC(CC(C4)C2)C3)c1 ZINC000013740726 581092208 /nfs/dbraw/zinc/09/22/08/581092208.db2.gz RSSJVHOWPFYJAW-UHFFFAOYSA-N 2 2 381.524 3.467 1 0 GGAFLP Cc1cccc(Cl)c1Nc1nc2cc(N3CC[NH2+]CC3)ncc2n2c[nH+]cc12 ZINC000013582056 581092864 /nfs/dbraw/zinc/09/28/64/581092864.db2.gz UGWSDVWCBLPHKE-UHFFFAOYSA-N 2 2 393.882 3.393 1 0 GGAFLP O=c1[nH]c(-c2cccc(C[N@@H+]3CCC[C@@H](Cn4cc[nH+]c4)C3)c2)nc2c1CCC2 ZINC000023399070 206251573 /nfs/dbraw/zinc/25/15/73/206251573.db2.gz YGSUCCTWAIHDMN-GOSISDBHSA-N 2 2 389.503 3.034 1 0 GGAFLP O=c1[nH]c(-c2cccc(C[N@H+]3CCC[C@@H](Cn4cc[nH+]c4)C3)c2)nc2c1CCC2 ZINC000023399070 206251577 /nfs/dbraw/zinc/25/15/77/206251577.db2.gz YGSUCCTWAIHDMN-GOSISDBHSA-N 2 2 389.503 3.034 1 0 GGAFLP COc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4nc[nH+]c(N)c34)ccc2c1 ZINC000084668816 208095000 /nfs/dbraw/zinc/09/50/00/208095000.db2.gz MBHHJCMRPHUOAD-UHFFFAOYSA-N 2 2 388.475 3.237 1 0 in-vitro GGAFLP COC(=O)C[C@@H]1c2ccccc2[NH+]=C(N2CC[NH+](C)CC2)N1C1CCCCC1 ZINC000100881655 208382384 /nfs/dbraw/zinc/38/23/84/208382384.db2.gz QTBHIJCMIXWSGR-HXUWFJFHSA-N 2 2 384.524 3.174 1 0 GGAFLP Nc1ccc(-c2cnc3nc(N4CCC([NH+]5CCCCC5)CC4)oc3c2)c[nH+]1 ZINC000073295760 222269768 /nfs/dbraw/zinc/26/97/68/222269768.db2.gz ILZOXOXMCMRNKB-UHFFFAOYSA-N 2 2 378.480 3.322 1 0 GGAFLP [NH2+]=C(NCCCc1c[nH]c[nH+]1)NCC[C@H](c1ccc(F)cc1)c1ccccn1 ZINC000014951267 209233899 /nfs/dbraw/zinc/23/38/99/209233899.db2.gz KZZIVOLMJPSDEP-LJQANCHMSA-N 2 2 380.471 3.213 1 0 in-man GGAFLP [NH2+]=C(NCCCc1c[nH+]c[nH]1)NCC[C@H](c1ccc(F)cc1)c1ccccn1 ZINC000014951267 209233903 /nfs/dbraw/zinc/23/39/03/209233903.db2.gz KZZIVOLMJPSDEP-LJQANCHMSA-N 2 2 380.471 3.213 1 0 in-man GGAFLP O=C1Nc2ccccc2[C@@]12C[NH2+][C@@H](C[NH2+]Cc1cccc(C(F)(F)F)c1)C2 ZINC000095575149 211278719 /nfs/dbraw/zinc/27/87/19/211278719.db2.gz UUBQXIJHFKKUNZ-DNVCBOLYSA-N 2 2 375.394 3.047 1 0 GGAFLP c1c2ccc(C3=[NH+]CCN3)cc2oc1Cc1cc2ccc(C3=[NH+]CCN3)cc2o1 ZINC000028870061 221686254 /nfs/dbraw/zinc/68/62/54/221686254.db2.gz HZIMLABTEQNOLN-UHFFFAOYSA-N 2 2 384.439 3.469 1 0 GGAFLP Cc1ccc(Nc2c(-c3ccc(F)cc3)[nH+]c3n2CCN(C(=O)C[NH3+])C3)cc1 ZINC000072108912 222205119 /nfs/dbraw/zinc/20/51/19/222205119.db2.gz BZDHEWHVYUHAFX-UHFFFAOYSA-N 2 2 379.439 3.042 1 0 GGAFLP [NH3+]Cc1ccc2ccccc2c1-c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000084724434 222321793 /nfs/dbraw/zinc/32/17/93/222321793.db2.gz LJXMOYXCVXIDDM-UHFFFAOYSA-N 2 2 389.499 3.028 1 0 in-vitro GGAFLP