smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCN1C(=O)[N-]C(=O)C(=CNCC[NH+](CC)CC)C1=O ZINC000100790943 206255749 /nfs/dbraw/zinc/25/57/49/206255749.db2.gz KRLSDOAOUXCZFR-BUHFOSPRSA-N 0 0 338.452 1.460 50 10 EDCARN CCCCNC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000055339652 132194723 /nfs/dbraw/zinc/19/47/23/132194723.db2.gz RRERURWRKADXJA-OAHLLOKOSA-N 0 0 332.448 1.988 50 10 EDCARN COc1ccc(N2CCN(C(=O)[C@@H]3CCN(C)C(=O)C3)CC2)cc1 ZINC000044288877 132414777 /nfs/dbraw/zinc/41/47/77/132414777.db2.gz ZCKTULBLRQODIT-CQSZACIVSA-N 0 0 331.416 1.212 50 10 EDCARN COC(=O)c1cc(C)nc(N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000071195436 273998909 /nfs/dbraw/zinc/99/89/09/273998909.db2.gz OGVTTYKPIKDJDK-UHFFFAOYSA-N 0 0 342.399 1.907 50 10 EDCARN CC(=O)NC1=NC(=O)/C(=C2/c3ccccc3N(C(C)=O)C2=O)S1 ZINC000017180986 275476963 /nfs/dbraw/zinc/47/69/63/275476963.db2.gz DJCDBKUJPRKORV-VAWYXSNFSA-N 0 0 329.337 1.056 50 10 EDCARN CN(C)c1ccc(CNC(=O)CCc2n[nH]c(=S)[nH]c2=O)cc1 ZINC000010433386 441113906 /nfs/dbraw/zinc/11/39/06/441113906.db2.gz IAZOXPIFOFAXSN-UHFFFAOYSA-N 0 0 333.417 1.142 50 10 EDCARN CN1N[C@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000019171825 441255762 /nfs/dbraw/zinc/25/57/62/441255762.db2.gz KJRVQVYKOJDMLE-BRWVUGGUSA-N 0 0 337.379 1.437 50 10 EDCARN CCN(CC)c1ccc(/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1 ZINC000020035409 202030160 /nfs/dbraw/zinc/03/01/60/202030160.db2.gz PGYVIYIAFNCFGP-UVTDQMKNSA-N 0 0 342.424 1.214 50 10 EDCARN CNS(=O)(=O)c1ccc(C(=O)NCc2ccc(N(C)C)cc2)o1 ZINC000031580712 202207162 /nfs/dbraw/zinc/20/71/62/202207162.db2.gz FTEFYYDFMJFOEU-UHFFFAOYSA-N 0 0 337.401 1.184 50 10 EDCARN Cc1cc(CN2CCN(Cc3cc4c(cc3O)OCO4)CC2)no1 ZINC000036393804 202325362 /nfs/dbraw/zinc/32/53/62/202325362.db2.gz ZBUGUXNLCQOCOQ-UHFFFAOYSA-N 0 0 331.372 1.735 50 10 EDCARN CN(C)c1ccc(CNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1F ZINC000069508784 203010052 /nfs/dbraw/zinc/01/00/52/203010052.db2.gz NGNHIYHJKHDPAR-LBPRGKRZSA-N 0 0 328.409 1.333 50 10 EDCARN CCOC(=O)[C@@H]1[C@H](c2ccccc2O)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000013133157 285891863 /nfs/dbraw/zinc/89/18/63/285891863.db2.gz DMBBIGPNGBWBPX-KWBADKCTSA-N 0 0 348.277 1.176 50 10 EDCARN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3cc(O)c(O)cc32)cc1OC ZINC000003847450 295228229 /nfs/dbraw/zinc/22/82/29/295228229.db2.gz AKSMAPRNZUUFCR-PXAZEXFGSA-N 0 0 345.351 1.803 50 10 EDCARN COCCNC(=O)C(=O)c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C ZINC000004054611 440910780 /nfs/dbraw/zinc/91/07/80/440910780.db2.gz PSRAOBZDQXUKGM-UHFFFAOYSA-N 0 0 345.355 1.948 50 10 EDCARN COc1ccc(N(CCC(N)=O)CC(=O)N2CCCCCC2)cc1 ZINC000024716943 441318854 /nfs/dbraw/zinc/31/88/54/441318854.db2.gz PBQQUSDBAZCZOO-UHFFFAOYSA-N 0 0 333.432 1.780 50 10 EDCARN CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)N1CCOCC1 ZINC000065417601 441430430 /nfs/dbraw/zinc/43/04/30/441430430.db2.gz UNQMBBRFTONXPY-UHFFFAOYSA-N 0 0 327.450 1.152 50 10 EDCARN CCCN1C(=O)/C(=C/N(CC)[C@@H]2CCS(=O)(=O)C2)SC1=S ZINC000009484246 201778761 /nfs/dbraw/zinc/77/87/61/201778761.db2.gz FFIMSQJSMHTEDD-UBYNWHESSA-N 0 0 348.515 1.607 50 10 EDCARN COC(=O)c1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1 ZINC000019782277 202020186 /nfs/dbraw/zinc/02/01/86/202020186.db2.gz ZTDTZAUIVVAQHA-KAMYIIQDSA-N 0 0 345.424 1.691 50 10 EDCARN CN1CCN(C2=NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)CC1 ZINC000019913480 202026809 /nfs/dbraw/zinc/02/68/09/202026809.db2.gz PSTIPCBQLANMSB-RAXLEYEMSA-N 0 0 332.385 1.813 50 10 EDCARN C[NH+](C)Cc1c([O-])c(C[NH+](C)C)c2oc(=O)c3c(c2c1[O-])CCC3 ZINC000020111241 202033276 /nfs/dbraw/zinc/03/32/76/202033276.db2.gz ZMQBGJVGCQADJC-UHFFFAOYSA-N 0 0 332.400 1.816 50 10 EDCARN c1cc(N2CCOCC2)ccc1CNCc1nnc2n1CCCC2 ZINC000071821845 203119962 /nfs/dbraw/zinc/11/99/62/203119962.db2.gz MTZLOSSKVYSTOD-UHFFFAOYSA-N 0 0 327.432 1.741 50 10 EDCARN CCN(C)c1ccc(CNS(=O)(=O)CCCC(=O)OC)cc1F ZINC000071921632 203151442 /nfs/dbraw/zinc/15/14/42/203151442.db2.gz SRFAKKFCWUMCPD-UHFFFAOYSA-N 0 0 346.424 1.654 50 10 EDCARN CCOC(=O)C(=O)Nc1nc2c(s1)C(=O)c1ccccc1C2=O ZINC000001617387 276272448 /nfs/dbraw/zinc/27/24/48/276272448.db2.gz IQIQVVNYLKPKCV-UHFFFAOYSA-N 0 0 330.321 1.420 50 10 EDCARN CN1C(=O)/C(=C/c2ccc(O)c(Br)c2)C(=O)NC1=S ZINC000000573025 277005413 /nfs/dbraw/zinc/00/54/13/277005413.db2.gz BHLKKCLDFOTKSC-QPJJXVBHSA-N 0 0 341.186 1.411 50 10 EDCARN CN1C(=O)C(=CNc2ccc(Br)cc2)C(=O)N(C)C1=O ZINC000006413604 277006020 /nfs/dbraw/zinc/00/60/20/277006020.db2.gz AYIHBWMYYMPGLO-UHFFFAOYSA-N 0 0 338.161 1.795 50 10 EDCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc[nH]c1=O ZINC000010907971 441116625 /nfs/dbraw/zinc/11/66/25/441116625.db2.gz MPUFDEMDZTWKHE-UHFFFAOYSA-N 0 0 327.384 1.484 50 10 EDCARN COc1ccc(N(C)CC(=O)NC2CCN(C(C)=O)CC2)cc1OC ZINC000058200937 441158816 /nfs/dbraw/zinc/15/88/16/441158816.db2.gz QLOBSFAXBJOOHB-UHFFFAOYSA-N 0 0 349.431 1.267 50 10 EDCARN C[C@H](NC(=O)N1CCNC(=O)[C@H]1C)c1ccc(N2CCOCC2)cc1 ZINC000072270196 441214408 /nfs/dbraw/zinc/21/44/08/441214408.db2.gz OLOGEPJOXSPWRM-UONOGXRCSA-N 0 0 346.431 1.114 50 10 EDCARN Cc1cc(C(=O)NCCNC(=O)C2CC2)c(C)n1-c1ccccn1 ZINC000073744238 441349169 /nfs/dbraw/zinc/34/91/69/441349169.db2.gz XVINXSMIABAUPI-UHFFFAOYSA-N 0 0 326.400 1.745 50 10 EDCARN CCn1cc(NC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)cn1 ZINC000043644530 441850365 /nfs/dbraw/zinc/85/03/65/441850365.db2.gz FBLRHPLXXMVUTE-UHFFFAOYSA-N 0 0 342.403 1.161 50 10 EDCARN NS(=O)(=O)c1ccc2c(c1)CCN2Cc1cccc2c1OCO2 ZINC000095430500 441925776 /nfs/dbraw/zinc/92/57/76/441925776.db2.gz CHSUMZJZQTYVGO-UHFFFAOYSA-N 0 0 332.381 1.625 50 10 EDCARN CN1CCCc2cc(/C=C/C(=O)N[C@H]3CCS(=O)(=O)C3)ccc21 ZINC000065607581 536395079 /nfs/dbraw/zinc/39/50/79/536395079.db2.gz SHFZVRLJROMRKM-ZKKXHLJNSA-N 0 0 334.441 1.386 50 10 EDCARN COc1ccc(N2CCN(CC(=O)NCc3ccco3)CC2)cc1 ZINC000055069644 536695417 /nfs/dbraw/zinc/69/54/17/536695417.db2.gz AABXTUMOZQNJHC-UHFFFAOYSA-N 0 0 329.400 1.727 50 10 EDCARN CCCCCCN1C(=O)[N-]C(=O)C(=CN[C@@H]2CCCC[C@@H]2[NH3+])C1=O ZINC000020292138 202036548 /nfs/dbraw/zinc/03/65/48/202036548.db2.gz MIKUAYLWFXGCHG-CYUAOAIUSA-N 0 0 336.436 1.389 50 10 EDCARN Cc1nc[nH]c1CSCCNC(=O)C(=O)Nc1ccc(O)cc1 ZINC000036357162 202322545 /nfs/dbraw/zinc/32/25/45/202322545.db2.gz WVQUPDCXIKZXLB-UHFFFAOYSA-N 0 0 334.401 1.412 50 10 EDCARN CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)C[C@@H]1CCOC1 ZINC000069897305 203062569 /nfs/dbraw/zinc/06/25/69/203062569.db2.gz UYBJADYBQRIGJS-OAHLLOKOSA-N 0 0 326.462 1.941 50 10 EDCARN O=C([O-])[C@H](CO)NC(=O)CNc1c2ccccc2[nH+]c2ccccc21 ZINC000003892254 304171285 /nfs/dbraw/zinc/17/12/85/304171285.db2.gz UETXQKLCCIKIFL-HNNXBMFYSA-N 0 0 339.351 1.362 50 10 EDCARN Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2C(N)=O)c(C)n1-c1ccc(F)cc1 ZINC000089578153 291745609 /nfs/dbraw/zinc/74/56/09/291745609.db2.gz SUXUBMOATCIRHU-GDBMZVCRSA-N 0 0 345.374 1.294 50 10 EDCARN O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1CN1CCOCC1 ZINC000013097552 207289872 /nfs/dbraw/zinc/28/98/72/207289872.db2.gz IYJKAHPKBLWEKT-LCYFTJDESA-N 0 0 336.438 1.883 50 10 EDCARN CN1C(=O)/C(=C/c2ccc(Br)s2)C(=O)NC1=S ZINC000002122297 276871548 /nfs/dbraw/zinc/87/15/48/276871548.db2.gz DHXHBTASCMMTSD-GQCTYLIASA-N 0 0 331.216 1.767 50 10 EDCARN CCN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O ZINC000006630189 441002683 /nfs/dbraw/zinc/00/26/83/441002683.db2.gz OBMBWRHDMUCMEU-FMIVXFBMSA-N 0 0 346.343 1.344 50 10 EDCARN CNS(=O)(=O)c1ccc(C(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000008710641 441098974 /nfs/dbraw/zinc/09/89/74/441098974.db2.gz YFVWVRGNTAVCEB-UHFFFAOYSA-N 0 0 347.440 1.591 50 10 EDCARN CCN1C(=O)C(=CNc2ccc(NC(C)=O)cc2)C(=O)NC1=S ZINC000008997200 441101762 /nfs/dbraw/zinc/10/17/62/441101762.db2.gz MSZOBRUXTALURC-XYOKQWHBSA-N 0 0 332.385 1.204 50 10 EDCARN COc1ccc(OC)c(/C=C2/SC(N3CCN(C)CC3)=NC2=O)c1 ZINC000013785060 441167380 /nfs/dbraw/zinc/16/73/80/441167380.db2.gz XJAIOEJCPCHSEJ-RVDMUPIBSA-N 0 0 347.440 1.922 50 10 EDCARN CN1CCCc2cc(/C=C/C(=O)OCC(=O)N3CCCC3=O)ccc21 ZINC000064184112 441366613 /nfs/dbraw/zinc/36/66/13/441366613.db2.gz BTGXMMDKQRXXMS-VQHVLOKHSA-N 0 0 342.395 1.774 50 10 EDCARN CCCS(=O)(=O)N(CC(=O)OC)Cc1cc(Cl)ccc1O ZINC000095459880 441930181 /nfs/dbraw/zinc/93/01/81/441930181.db2.gz KVGGJOIRFDXMFB-UHFFFAOYSA-N 0 0 335.809 1.760 50 10 EDCARN COc1ccc(N2CCN(C(=O)c3cccc4n[nH]nc43)CC2)cc1 ZINC000189542333 534010977 /nfs/dbraw/zinc/01/09/77/534010977.db2.gz UHGDBQZPZPWNHY-UHFFFAOYSA-N 0 0 337.383 1.929 50 10 EDCARN O=C(NCc1ccco1)NCc1ccc(N2CCNC(=O)C2)cc1 ZINC000031099540 202202327 /nfs/dbraw/zinc/20/23/27/202202327.db2.gz OMRCIFSWOOUOMO-UHFFFAOYSA-N 0 0 328.372 1.215 50 10 EDCARN CN1c2ccccc2/C(=C2/SC(N3CCN(C)CC3)=NC2=O)C1=O ZINC000022077445 283264517 /nfs/dbraw/zinc/26/45/17/283264517.db2.gz XOHMPPVFGVYPFH-YPKPFQOOSA-N 0 0 342.424 1.251 50 10 EDCARN CCN(CC)c1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000033403674 202260498 /nfs/dbraw/zinc/26/04/98/202260498.db2.gz UAHOQUCDBJYGKW-YFHOEESVSA-N 0 0 330.344 1.988 50 10 EDCARN C[C@@H]1CN(c2ccc(CNC(=O)C3(C(N)=O)CC3)cc2F)C[C@@H](C)O1 ZINC000069662254 203034916 /nfs/dbraw/zinc/03/49/16/203034916.db2.gz CDMJXCTUZKRYLD-VXGBXAGGSA-N 0 0 349.406 1.321 50 10 EDCARN COc1ccc(N2CCN(C(=O)CN3CCOC3=O)[C@H](C)C2)cc1 ZINC000077341399 203381912 /nfs/dbraw/zinc/38/19/12/203381912.db2.gz VKUJISYIZOSPHY-CYBMUJFWSA-N 0 0 333.388 1.185 50 10 EDCARN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)ccc1O ZINC000005670500 284867991 /nfs/dbraw/zinc/86/79/91/284867991.db2.gz KQLIOSAXJVDFFV-UHFFFAOYSA-N 0 0 327.159 1.069 50 10 EDCARN OC1CCN(c2ccc(CNc3ccc4nnnn4n3)cc2F)CC1 ZINC000052457610 132183674 /nfs/dbraw/zinc/18/36/74/132183674.db2.gz ZVPVHMPOEGGGGM-UHFFFAOYSA-N 0 0 343.366 1.232 50 10 EDCARN Cc1ccc2c(c1)/C(=C1\SC(N3CCOCC3)=NC1=O)C(=O)N2 ZINC000020170482 278870607 /nfs/dbraw/zinc/87/06/07/278870607.db2.gz YAPMQLZYOXXILK-OUKQBFOZSA-N 0 0 329.381 1.620 50 10 EDCARN CC(C)OC(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000017113513 441237239 /nfs/dbraw/zinc/23/72/39/441237239.db2.gz MNFURPIVFARJKG-UHFFFAOYSA-N 0 0 333.369 1.079 50 10 EDCARN COc1ccc(N2CCN(CC(=O)Nc3cc(C)nn3C)CC2)cc1 ZINC000065574912 441462180 /nfs/dbraw/zinc/46/21/80/441462180.db2.gz IOAPYDARRAWULL-UHFFFAOYSA-N 0 0 343.431 1.498 50 10 EDCARN Cc1nsc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)n1 ZINC000170595840 442233583 /nfs/dbraw/zinc/23/35/83/442233583.db2.gz YTROYQHGKALDHK-UHFFFAOYSA-N 0 0 332.429 1.955 50 10 EDCARN CCCC[N@H+](C)Cc1c(-c2ccccc2O)[n-]n(C(N)=S)c1=O ZINC000261492004 443160882 /nfs/dbraw/zinc/16/08/82/443160882.db2.gz PBOKSAPMYFGZJS-LBPRGKRZSA-N 0 0 334.445 1.530 50 10 EDCARN CCOC(=O)CN(Cc1ccccc1O)C(=O)c1ccn(C)c(=O)c1 ZINC000521395796 448978960 /nfs/dbraw/zinc/97/89/60/448978960.db2.gz HJEPWJHGMQLTES-UHFFFAOYSA-N 0 0 344.367 1.296 50 10 EDCARN Cc1cc(CN2CCN(Cc3cc4c(cc3O)OCO4)CC2)on1 ZINC000022243974 202082188 /nfs/dbraw/zinc/08/21/88/202082188.db2.gz SLYFNXUWLRXMQD-UHFFFAOYSA-N 0 0 331.372 1.735 50 10 EDCARN CC(=O)NCCNC(=O)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000043141110 202507694 /nfs/dbraw/zinc/50/76/94/202507694.db2.gz RXKFNHPGXATLQH-OAHLLOKOSA-N 0 0 335.404 1.219 50 10 EDCARN Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNCC[NH+](C)C)C2=O)c(C)c1 ZINC000100792519 301183113 /nfs/dbraw/zinc/18/31/13/301183113.db2.gz RVNGDTBDHXLVTP-GXDHUFHOSA-N 0 0 344.415 1.230 50 10 EDCARN COc1ccccc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1 ZINC000003850600 440906331 /nfs/dbraw/zinc/90/63/31/440906331.db2.gz DNYWYSUJGVSQPH-UHFFFAOYSA-N 0 0 328.349 1.870 50 10 EDCARN Cc1ccc(CC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)o1 ZINC000089652861 441568338 /nfs/dbraw/zinc/56/83/38/441568338.db2.gz REXBTLQYYFCCMG-UHFFFAOYSA-N 0 0 327.384 1.383 50 10 EDCARN COc1ccc(N2CCN(CC(=O)NC(=O)NC(C)(C)C)CC2)cc1 ZINC000036380490 536694442 /nfs/dbraw/zinc/69/44/42/536694442.db2.gz NUDYDOGWDCUWLO-UHFFFAOYSA-N 0 0 348.447 1.442 50 10 EDCARN COc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1O ZINC000019808635 202022399 /nfs/dbraw/zinc/02/23/99/202022399.db2.gz YIHPBSRHIFWERS-UVTDQMKNSA-N 0 0 333.413 1.619 50 10 EDCARN COc1cc(NC(=O)C[C@H]2SC(=S)NC2=O)cc(OC)c1 ZINC000034926836 202281490 /nfs/dbraw/zinc/28/14/90/202281490.db2.gz YTRVGYKDNCTZGD-SNVBAGLBSA-N 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