smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2nc(C[NH2+]CCC[N@@H+]3CCCC[C@H]3C)co2)cc1 ZINC000072183304 203183033 /nfs/dbraw/zinc/18/30/33/203183033.db2.gz ILMDRMDPWJIMLW-MRXNPFEDSA-N 2 2 343.471 3.704 1 0 EHAFLP COc1ccc(-c2nc(C[NH2+]CCC[N@H+]3CCCC[C@H]3C)co2)cc1 ZINC000072183304 203183036 /nfs/dbraw/zinc/18/30/36/203183036.db2.gz ILMDRMDPWJIMLW-MRXNPFEDSA-N 2 2 343.471 3.704 1 0 EHAFLP CC(C)[NH2+][C@H](c1ccc(O)cc1)[C@@H]([NH2+]C(C)C)c1ccc(O)cc1 ZINC000027978100 202162892 /nfs/dbraw/zinc/16/28/92/202162892.db2.gz GYCBFWKTALVOTL-BGYRXZFFSA-N 2 2 328.456 3.876 1 0 EHAFLP COCc1ccc(C[N@@H+]2CC[C@]3(C2)CCC[NH+](CC2CCC2)C3)o1 ZINC000011839666 211253795 /nfs/dbraw/zinc/25/37/95/211253795.db2.gz UZAXBANMOFVARR-HXUWFJFHSA-N 2 2 332.488 3.514 1 0 EHAFLP COCc1ccc(C[N@H+]2CC[C@]3(C2)CCC[NH+](CC2CCC2)C3)o1 ZINC000011839666 211253798 /nfs/dbraw/zinc/25/37/98/211253798.db2.gz UZAXBANMOFVARR-HXUWFJFHSA-N 2 2 332.488 3.514 1 0 EHAFLP COCc1ccc(C[NH+]2CC[C@]3(C2)CCC[N@H+](CC2CCC2)C3)o1 ZINC000011839666 211253800 /nfs/dbraw/zinc/25/38/00/211253800.db2.gz UZAXBANMOFVARR-HXUWFJFHSA-N 2 2 332.488 3.514 1 0 EHAFLP COCc1ccc(C[NH+]2CC[C@]3(C2)CCC[N@@H+](CC2CCC2)C3)o1 ZINC000011839666 211253804 /nfs/dbraw/zinc/25/38/04/211253804.db2.gz UZAXBANMOFVARR-HXUWFJFHSA-N 2 2 332.488 3.514 1 0 EHAFLP CC(C)[NH2+][C@@H](c1ccc(O)cc1)[C@@H]([NH2+]C(C)C)c1ccc(O)cc1 ZINC000027978103 202162252 /nfs/dbraw/zinc/16/22/52/202162252.db2.gz GYCBFWKTALVOTL-PMACEKPBSA-N 2 2 328.456 3.876 1 0 EHAFLP COCc1ccc(C[N@@H+]2CC[C@@]3(C2)CCC[NH+](CC2CCC2)C3)o1 ZINC000011839667 211254265 /nfs/dbraw/zinc/25/42/65/211254265.db2.gz UZAXBANMOFVARR-FQEVSTJZSA-N 2 2 332.488 3.514 1 0 EHAFLP COCc1ccc(C[N@H+]2CC[C@@]3(C2)CCC[NH+](CC2CCC2)C3)o1 ZINC000011839667 211254268 /nfs/dbraw/zinc/25/42/68/211254268.db2.gz UZAXBANMOFVARR-FQEVSTJZSA-N 2 2 332.488 3.514 1 0 EHAFLP COCc1ccc(C[NH+]2CC[C@@]3(C2)CCC[N@H+](CC2CCC2)C3)o1 ZINC000011839667 211254273 /nfs/dbraw/zinc/25/42/73/211254273.db2.gz UZAXBANMOFVARR-FQEVSTJZSA-N 2 2 332.488 3.514 1 0 EHAFLP COCc1ccc(C[NH+]2CC[C@@]3(C2)CCC[N@@H+](CC2CCC2)C3)o1 ZINC000011839667 211254276 /nfs/dbraw/zinc/25/42/76/211254276.db2.gz UZAXBANMOFVARR-FQEVSTJZSA-N 2 2 332.488 3.514 1 0 EHAFLP CC[NH+](CC)CCCN(C)c1[nH+]cc(C)c2[nH]c3cc[nH+]cc3c21 ZINC000100794007 219107312 /nfs/dbraw/zinc/10/73/12/219107312.db2.gz ITFRSCQQKZKLNW-UHFFFAOYSA-N 3 2 325.460 3.539 1 0 EHAFLP Cc1cccc(C[NH+]2CCC[C@@]3(CC[N@H+](Cc4ccccn4)C3)C2)c1 ZINC000039447589 213235334 /nfs/dbraw/zinc/23/53/34/213235334.db2.gz SBYATQAJNVMQNO-JOCHJYFZSA-N 2 2 335.495 3.878 1 0 EHAFLP Cc1cccc(C[NH+]2CCC[C@@]3(CC[N@@H+](Cc4ccccn4)C3)C2)c1 ZINC000039447589 213235335 /nfs/dbraw/zinc/23/53/35/213235335.db2.gz SBYATQAJNVMQNO-JOCHJYFZSA-N 2 2 335.495 3.878 1 0 EHAFLP Cc1cccc(C[N@@H+]2CCC[C@@]3(CC[NH+](Cc4ccccn4)C3)C2)c1 ZINC000039447589 213235328 /nfs/dbraw/zinc/23/53/28/213235328.db2.gz SBYATQAJNVMQNO-JOCHJYFZSA-N 2 2 335.495 3.878 1 0 EHAFLP Cc1cccc(C[N@H+]2CCC[C@@]3(CC[NH+](Cc4ccccn4)C3)C2)c1 ZINC000039447589 213235331 /nfs/dbraw/zinc/23/53/31/213235331.db2.gz SBYATQAJNVMQNO-JOCHJYFZSA-N 2 2 335.495 3.878 1 0 EHAFLP CN1c2cscc2[NH+]=C(N2CC[NH+](C)CC2)c2cc(Cl)ccc21 ZINC000049772330 214031337 /nfs/dbraw/zinc/03/13/37/214031337.db2.gz QUJYXWDPCKXXPE-UHFFFAOYSA-N 2 2 346.887 3.809 1 0 EHAFLP Cc1nc2ccc(Cl)c(-n3cc[nH+]c3)c2cc1CCn1cc[nH+]c1 ZINC000040429952 213302829 /nfs/dbraw/zinc/30/28/29/213302829.db2.gz IYLACPJLCQDSFP-UHFFFAOYSA-N 2 2 337.814 3.822 1 0 in-vivo EHAFLP C[NH+](C)CCN1CCCc2cc(NC(=[NH2+])c3cccs3)cc(F)c21 ZINC000073277644 216372645 /nfs/dbraw/zinc/37/26/45/216372645.db2.gz ZSHIRWDFKXBDDI-UHFFFAOYSA-N 2 2 346.475 3.639 1 0 EHAFLP CC(C)Cn1c2ccccc2c2ccnc(C[NH2+]CCC[NH+](C)C)c21 ZINC000072118466 216012795 /nfs/dbraw/zinc/01/27/95/216012795.db2.gz OHMXVZZICIOSFH-UHFFFAOYSA-N 2 2 338.499 3.887 1 0 EHAFLP Fc1ccccc1C[N@@H+]1CCC[C@@]2(CC[NH+](Cc3ccccn3)C2)C1 ZINC000011938453 211271221 /nfs/dbraw/zinc/27/12/21/211271221.db2.gz KQYLMRCYVHNSKW-OAQYLSRUSA-N 2 2 339.458 3.709 1 0 EHAFLP Fc1ccccc1C[N@H+]1CCC[C@@]2(CC[NH+](Cc3ccccn3)C2)C1 ZINC000011938453 211271223 /nfs/dbraw/zinc/27/12/23/211271223.db2.gz KQYLMRCYVHNSKW-OAQYLSRUSA-N 2 2 339.458 3.709 1 0 EHAFLP Fc1ccccc1C[NH+]1CCC[C@@]2(CC[N@H+](Cc3ccccn3)C2)C1 ZINC000011938453 211271227 /nfs/dbraw/zinc/27/12/27/211271227.db2.gz KQYLMRCYVHNSKW-OAQYLSRUSA-N 2 2 339.458 3.709 1 0 EHAFLP Fc1ccccc1C[NH+]1CCC[C@@]2(CC[N@@H+](Cc3ccccn3)C2)C1 ZINC000011938453 211271230 /nfs/dbraw/zinc/27/12/30/211271230.db2.gz KQYLMRCYVHNSKW-OAQYLSRUSA-N 2 2 339.458 3.709 1 0 EHAFLP Nc1ccc2ccc(CC[NH2+]CCc3ccc(Cl)cc3)cc2[nH+]1 ZINC000103256833 219277316 /nfs/dbraw/zinc/27/73/16/219277316.db2.gz KCSIFECOTPMGLB-UHFFFAOYSA-N 2 2 325.843 3.845 1 0 EHAFLP Fc1ccc(C([NH2+][C@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)c2ccc(F)cc2)cc1 ZINC000101060914 219115388 /nfs/dbraw/zinc/11/53/88/219115388.db2.gz HKWYFLNOIRZTIH-BWTSREIZSA-N 2 2 328.406 3.927 1 0 EHAFLP COc1ccc2c(c1)CC=C(c1ccccc1)C(N1CC[NH+](C)CC1)=[NH+]2 ZINC000101746059 219161002 /nfs/dbraw/zinc/16/10/02/219161002.db2.gz MGCAHPFQASTHNP-UHFFFAOYSA-N 2 2 347.462 3.612 1 0 EHAFLP Cc1ccc2c(c1)CC=C(c1ccccc1)C(N1CC[NH+](C)CC1)=[NH+]2 ZINC000101764168 219162714 /nfs/dbraw/zinc/16/27/14/219162714.db2.gz PICODNBGVKOVBD-UHFFFAOYSA-N 2 2 331.463 3.912 1 0 EHAFLP CNc1nc(NCCC[NH+](C)C)c2cc(-c3ccccc3)sc2[nH+]1 ZINC000103263056 219278907 /nfs/dbraw/zinc/27/89/07/219278907.db2.gz SAQWQKKZCNUSDZ-UHFFFAOYSA-N 2 2 341.484 3.764 1 0 EHAFLP CCc1cc2c(s1)Nc1ccccc1C(N1CC[NH+](C)CC1)=[NH+]2 ZINC000101109537 219116298 /nfs/dbraw/zinc/11/62/98/219116298.db2.gz SFEGIFUOOUWWJY-UHFFFAOYSA-N 2 2 326.469 3.693 1 0 EHAFLP C[NH+]1CCN(C2=[NH+]c3cscc3Nc3ccc(Cl)cc32)CC1 ZINC000049627245 214023226 /nfs/dbraw/zinc/02/32/26/214023226.db2.gz QXKUJYHNDJCJPC-UHFFFAOYSA-N 2 2 332.860 3.784 1 0 EHAFLP