smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)N1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)[N-]C1=S ZINC000101036316 560766849 /nfs/dbraw/zinc/76/68/49/560766849.db2.gz BIPCSNFJNAODGX-PKVLTRFUSA-N -1 1 413.503 1.822 50 10 HDCAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000101766160 560799648 /nfs/dbraw/zinc/79/96/48/560799648.db2.gz AVRYATFXDZJJMR-MRXNPFEDSA-N -1 1 413.478 1.713 50 10 HDCAMM COC(=O)c1c(C)c(C(=O)OC(C)C)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000040476920 521751213 /nfs/dbraw/zinc/75/12/13/521751213.db2.gz UNRDVDSFKJDBMG-UHFFFAOYSA-N -1 1 411.461 1.235 50 10 HDCAMM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)cc([N+](=O)[O-])c1O ZINC000015276814 558730042 /nfs/dbraw/zinc/73/00/42/558730042.db2.gz BDJAFODVUOPTJQ-YRNVUSSQSA-N -1 1 413.342 1.984 50 10 HDCAMM CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC=C3C(=O)[N-]C(=S)NC3=O)c21 ZINC000098170489 559116980 /nfs/dbraw/zinc/11/69/80/559116980.db2.gz VNDUCFHXADKBIQ-UHFFFAOYSA-N -1 1 416.459 1.499 50 10 HDCAMM O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000005272729 560561268 /nfs/dbraw/zinc/56/12/68/560561268.db2.gz BOZABRXUUTUBFL-UHFFFAOYSA-N -1 1 412.427 1.088 50 10 HDCAMM Cc1nn2c(nc(CSc3nc(-c4ccco4)nc4cc(=O)[n-]n43)cc2=O)s1 ZINC000020987013 568655196 /nfs/dbraw/zinc/65/51/96/568655196.db2.gz JBVDBRCNWNPETC-UHFFFAOYSA-N -1 1 413.444 1.743 50 10 HDCAMM CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)[O-] ZINC000016225988 569029993 /nfs/dbraw/zinc/02/99/93/569029993.db2.gz YOJNWYMMGBNDMV-UHFFFAOYSA-N -1 1 413.180 1.901 50 10 HDCAMM Cc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1 ZINC000003067175 557794509 /nfs/dbraw/zinc/79/45/09/557794509.db2.gz WJCVFFNBYCIHIJ-UHFFFAOYSA-N -1 1 416.484 1.623 50 10 HDCAMM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc21)NCc1ccco1 ZINC000000883491 560540170 /nfs/dbraw/zinc/54/01/70/560540170.db2.gz XRKCFGRPMIVKRA-UHFFFAOYSA-N -1 1 408.439 1.465 50 10 HDCAMM CCOC(=O)c1sc(NC=C2C(=O)[N-]C(=S)NC2=O)c(C(=O)OCC)c1C ZINC000017297266 560706249 /nfs/dbraw/zinc/70/62/49/560706249.db2.gz JEOHBPZRQRULSO-UHFFFAOYSA-N -1 1 411.461 1.237 50 10 HDCAMM C[C@H](C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)N1C(=O)c2ccccc2S1(=O)=O ZINC000004940835 560881673 /nfs/dbraw/zinc/88/16/73/560881673.db2.gz BYVGMKOFZYMWQB-GFCCVEGCSA-N -1 1 412.427 1.086 50 10 HDCAMM Cc1ccc(S(=O)(=O)Oc2ccccc2C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000005929794 568829995 /nfs/dbraw/zinc/82/99/95/568829995.db2.gz QVEKUVNVBYRXEL-UHFFFAOYSA-N -1 1 402.453 1.677 50 10 HDCAMM CN(Cc1c([O-])c(C(=O)N2CCOCC2)cc2ccccc21)[C@@H]1CCS(=O)(=O)C1 ZINC000027167666 558670599 /nfs/dbraw/zinc/67/05/99/558670599.db2.gz HAKKPTREZUBZFW-MRXNPFEDSA-N -1 1 418.515 1.637 50 10 HDCAMM COc1ccc(N2CCN3c4ccccc4CC4(C(=O)[N-]C(=O)NC4=O)[C@@H]3C2)cc1 ZINC000016993968 558811173 /nfs/dbraw/zinc/81/11/73/558811173.db2.gz JVMGDUNMZYZFNT-SFHVURJKSA-N -1 1 406.442 1.299 50 10 HDCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1O 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50 10 HDCAMM O=C(CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21)NCc1nc2ccccc2[nH]1 ZINC000020987140 568655370 /nfs/dbraw/zinc/65/53/70/568655370.db2.gz HKRZTBHRQIKYQG-UHFFFAOYSA-N -1 1 421.442 1.962 50 10 HDCAMM O=C([O-])[C@H](Cc1ccc(O)cc1)NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000020567577 526305964 /nfs/dbraw/zinc/30/59/64/526305964.db2.gz YJGVMEPNWDRSLH-QZFKAFNDSA-N -1 1 411.439 1.309 50 10 HDCAMM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])cc(OC)c3O)C2=O)cc1 ZINC000013546371 558537927 /nfs/dbraw/zinc/53/79/27/558537927.db2.gz ZKFYJEMAPLVOJT-RIYZIHGNSA-N -1 1 413.342 1.984 50 10 HDCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OC ZINC000001198384 557238603 /nfs/dbraw/zinc/23/86/03/557238603.db2.gz OIRRYGITYPHTDL-UHFFFAOYSA-N -1 1 418.212 1.223 50 10 HDCAMM O=C([O-])COc1ccccc1/C=C1\C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O ZINC000001156163 568775124 /nfs/dbraw/zinc/77/51/24/568775124.db2.gz JFXJLGZXFZYGEL-LFIBNONCSA-N -1 1 412.373 1.994 50 10 HDCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 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/nfs/dbraw/zinc/24/82/75/132248275.db2.gz HLDOQWNOZOJFSL-JATZPVMKSA-N -1 1 413.908 1.768 50 10 HDCAMM COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)[N-]C(=O)N(C)C4=O)[C@H]3C2)cc1 ZINC000009011937 536703668 /nfs/dbraw/zinc/70/36/68/536703668.db2.gz ZOBGHPFZCBVDNT-XXBNENTESA-N -1 1 420.469 1.641 50 10 HDCAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=CNNC(=S)Nc1ccccc1 ZINC000013511060 558835606 /nfs/dbraw/zinc/83/56/06/558835606.db2.gz LPHLSYMJOBMONL-KAMYIIQDSA-N -1 1 403.533 1.938 50 10 HDCAMM CN(C)S(=O)(=O)N1CCN(Cc2c([O-])ccc3c4ccccc4c(=O)oc32)CC1 ZINC000095475779 568629958 /nfs/dbraw/zinc/62/99/58/568629958.db2.gz WMLVGFGACXKGRC-UHFFFAOYSA-N -1 1 417.487 1.576 50 10 HDCAMM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCCCN3CCOCC3)C2=O)cc1Cl ZINC000020478161 558374814 /nfs/dbraw/zinc/37/48/14/558374814.db2.gz ZVUPSDAECKDCLU-NTCAYCPXSA-N -1 1 406.870 1.427 50 10 HDCAMM COCCCN1C(=O)NC(=O)C(=CNC[C@@H](CC(=O)[O-])c2ccc(Cl)cc2)C1=O ZINC000020623756 558394437 /nfs/dbraw/zinc/39/44/37/558394437.db2.gz VCFFPLLZUVVTLQ-WDGDVPDHSA-N -1 1 423.853 1.487 50 10 HDCAMM CC[C@H](C)N1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)[N-]C1=S ZINC000101036317 560766842 /nfs/dbraw/zinc/76/68/42/560766842.db2.gz BIPCSNFJNAODGX-YGRGUWMTSA-N -1 1 413.503 1.822 50 10 HDCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000012895224 569404709 /nfs/dbraw/zinc/40/47/09/569404709.db2.gz BOQVKKOXJFFZMT-KGLIPLIRSA-N -1 1 422.437 1.863 50 10 biogenic HDCAMM COc1ccc(-n2nnnc2SCC(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1 ZINC000008436817 557789109 /nfs/dbraw/zinc/78/91/09/557789109.db2.gz KZKKASRETMZFJP-UHFFFAOYSA-N -1 1 423.458 1.630 50 10 HDCAMM Cc1ccc(Cl)cc1N1C(=O)[N-]C(=O)C(=CNCCCN2CCOCC2)C1=O ZINC000020502631 558380966 /nfs/dbraw/zinc/38/09/66/558380966.db2.gz OZOAEQNXFCIYHK-NTCAYCPXSA-N -1 1 406.870 1.427 50 10 HDCAMM CN(C)c1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1 ZINC000101762347 560800398 /nfs/dbraw/zinc/80/03/98/560800398.db2.gz QZPAIPQYVUJCMR-KRWDZBQOSA-N -1 1 405.458 1.795 50 10 HDCAMM O=C1[N-]C(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000005626262 560634524 /nfs/dbraw/zinc/63/45/24/560634524.db2.gz AVWBDTSGDBMBDL-DHDCSXOGSA-N -1 1 413.430 1.971 50 10 HDCAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C(=O)N1CCOCC1 ZINC000001428377 557262085 /nfs/dbraw/zinc/26/20/85/557262085.db2.gz GMWSQAMYWBFCTF-UHFFFAOYSA-N -1 1 420.443 1.697 50 10 HDCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000003067107 557794492 /nfs/dbraw/zinc/79/44/92/557794492.db2.gz NPKSHIGHNZMMEZ-UHFFFAOYSA-N -1 1 402.457 1.314 50 10 HDCAMM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000101124980 560788181 /nfs/dbraw/zinc/78/81/81/560788181.db2.gz VGVPJAPTXIQPTD-LDADJPATSA-N -1 1 418.450 1.815 50 10 HDCAMM CCOC(=O)COc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000004180380 568949144 /nfs/dbraw/zinc/94/91/44/568949144.db2.gz JCMUWKAQICEVOL-UHFFFAOYSA-N -1 1 413.249 1.305 50 10 HDCAMM COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)[N-]C4CC4)o3)CC2)cc1 ZINC000035597421 569045727 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