smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN1C(=O)C(=Cc2nc3ccccc3[nH]2)C(=O)[N-]C1=S ZINC000006783090 462704835 /nfs/dbraw/zinc/70/48/35/462704835.db2.gz HEYWPQQOXFQVQF-KTKRTIGZSA-N -1 1 328.397 2.401 50 10 EECAMM CC[C@H](C)N1C(=O)C(=CN[C@H](C)c2ccccc2)C(=O)[N-]C1=S ZINC000005817752 462669951 /nfs/dbraw/zinc/66/99/51/462669951.db2.gz KTLGVBLLQAZAKD-BKATZTBISA-N -1 1 331.441 2.263 50 10 EECAMM COc1cc(C=C2SC(=S)[N-]C2=O)c([N+](=O)[O-])cc1OC ZINC000014230745 462920718 /nfs/dbraw/zinc/92/07/18/462920718.db2.gz PDHLPWGLBDIAAP-WMZJFQQLSA-N -1 1 326.355 2.101 50 10 EECAMM O=C([O-])c1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000000053610 304231491 /nfs/dbraw/zinc/23/14/91/304231491.db2.gz ZTYCRSBGADRWNX-UVTDQMKNSA-N -1 1 342.351 2.179 50 10 EECAMM CN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)[N-]C1=S ZINC000004723863 210258977 /nfs/dbraw/zinc/25/89/77/210258977.db2.gz ICLURKDTEGVYQY-XYOKQWHBSA-N -1 1 330.340 2.342 50 10 EECAMM Cc1cc(C)n2c(nnc2SCC(=O)c2ccc([O-])c(O)c2)n1 ZINC000023584948 212384104 /nfs/dbraw/zinc/38/41/04/212384104.db2.gz LCKBFTWNUHWZOQ-UHFFFAOYSA-N -1 1 330.369 2.127 50 10 EECAMM CC[C@H](C)Oc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC ZINC000000573031 462571252 /nfs/dbraw/zinc/57/12/52/462571252.db2.gz DSNHFSNJHQLOQO-MJWAUXSNSA-N -1 1 348.424 2.129 50 10 EECAMM CC(=CC(C)=C1SC(=S)[N-]C1=O)C1SC(=S)NC1=O ZINC000003900140 210088248 /nfs/dbraw/zinc/08/82/48/210088248.db2.gz WCTMKYSKFWOZEY-YDFGWWAZSA-N -1 1 330.481 2.220 50 10 EECAMM CC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)NC3=O)o2)cc1 ZINC000000455115 462565064 /nfs/dbraw/zinc/56/50/64/462565064.db2.gz BDWKDSRJYBXASH-UHFFFAOYSA-N -1 1 340.360 2.064 50 10 EECAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1OC ZINC000000249288 462551075 /nfs/dbraw/zinc/55/10/75/462551075.db2.gz YKLUPRIGJNZJII-UHFFFAOYSA-N -1 1 337.353 2.233 50 10 aggregator EECAMM CN(c1ccccc1)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000000354454 462556299 /nfs/dbraw/zinc/55/62/99/462556299.db2.gz LZFVTOZVALCDBB-UHFFFAOYSA-N -1 1 337.404 2.369 50 10 EECAMM O=C([O-])c1cc(NS(=O)(=O)c2cccc3cccnc32)ccc1O ZINC000004660816 210239986 /nfs/dbraw/zinc/23/99/86/210239986.db2.gz GULLCDKBCKGXPI-UHFFFAOYSA-N -1 1 344.348 2.439 50 10 EECAMM NN1C(=O)/C(=C/c2ccc([O-])c(Br)c2)SC1=S ZINC000001006692 462575250 /nfs/dbraw/zinc/57/52/50/462575250.db2.gz KIKHLPWTUQPCSA-YWEYNIOJSA-N -1 1 331.216 2.230 50 10 EECAMM COc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)c2nonc21 ZINC000032579211 463381583 /nfs/dbraw/zinc/38/15/83/463381583.db2.gz FGTBCHPZCFRVBP-UHFFFAOYSA-N -1 1 341.295 2.310 50 10 EECAMM CCCCCCNC=C1C(=O)[N-]C(=S)N(Cc2ccccc2)C1=O ZINC000101084384 219116136 /nfs/dbraw/zinc/11/61/36/219116136.db2.gz QTYKCOAZVXDAQM-QINSGFPZSA-N -1 1 345.468 2.484 50 10 EECAMM CC(=O)Nc1cc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)ccc1O ZINC000032815426 463396338 /nfs/dbraw/zinc/39/63/38/463396338.db2.gz RADGOHIZNKUTDB-UHFFFAOYSA-N -1 1 348.380 2.354 50 10 EECAMM CC(C)CCN(C)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000005481723 462660524 /nfs/dbraw/zinc/66/05/24/462660524.db2.gz JKSLUDQTCWGVON-UHFFFAOYSA-N -1 1 331.441 2.083 50 10 EECAMM COCCCn1[n-]c2c(ccc3c2C(=O)c2ccccc2C3=O)c1=O ZINC000008686117 462791029 /nfs/dbraw/zinc/79/10/29/462791029.db2.gz FMLSLAZWJRMBAY-UHFFFAOYSA-N -1 1 336.347 2.142 50 10 EECAMM O=C1[N-]C(=S)NC(=O)/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000000191421 462546162 /nfs/dbraw/zinc/54/61/62/462546162.db2.gz GFNQUOQJWYCJOP-UHFFFAOYSA-N -1 1 342.336 2.140 50 10 EECAMM O=C1[N-]C(=S)NC(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000000191421 462546167 /nfs/dbraw/zinc/54/61/67/462546167.db2.gz GFNQUOQJWYCJOP-UHFFFAOYSA-N -1 1 342.336 2.140 50 10 EECAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000000191421 462546170 /nfs/dbraw/zinc/54/61/70/462546170.db2.gz GFNQUOQJWYCJOP-UHFFFAOYSA-N -1 1 342.336 2.140 50 10 EECAMM CC(C)CNC=C1C(=O)[N-]C(=S)N(CCC2=CCCCC2)C1=O ZINC000006364234 462684424 /nfs/dbraw/zinc/68/44/24/462684424.db2.gz HDARWDRWTSKMIZ-SDNWHVSQSA-N -1 1 335.473 2.250 50 10 EECAMM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000103089868 1358324001 /nfs/dbraw/zinc/32/40/01/1358324001.db2.gz RQZNHCVBMFZFFX-RAXLEYEMSA-N -1 1 332.429 2.113 50 10 EECAMM O=C1[N-]C(=S)S/C1=C\c1ccc(I)o1 ZINC000013584566 296359775 /nfs/dbraw/zinc/35/97/75/296359775.db2.gz OGFAEIMENINWPZ-HYXAFXHYSA-N -1 1 337.163 2.373 50 10 EECAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cccc(F)c1 ZINC000000450895 462563671 /nfs/dbraw/zinc/56/36/71/462563671.db2.gz ZTRPANYHFJJHPW-UHFFFAOYSA-N -1 1 343.383 2.148 50 10 EECAMM COCc1ccc2c(c1OC)C(=O)c1ccc([O-])c(OC)c1C2=O ZINC000014811208 462932753 /nfs/dbraw/zinc/93/27/53/462932753.db2.gz HEVJQUHAJKODII-UHFFFAOYSA-N -1 1 328.320 2.331 50 10 biogenic EECAMM CCN1C(=O)/C(=C/c2c(OC)ccc3ccccc32)C(=O)[N-]C1=S ZINC000000441000 462563455 /nfs/dbraw/zinc/56/34/55/462563455.db2.gz QXBPLMGDPSZVMX-GXDHUFHOSA-N -1 1 340.404 2.495 50 10 EECAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccco3)C2=O)c(C)[nH]1 ZINC000016266453 1218314619 /nfs/dbraw/zinc/31/46/19/1218314619.db2.gz QGHZRBLLKNXQGK-QPEQYQDCSA-N -1 1 329.381 2.051 50 10 EECAMM CCCCN1CCc2cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)ccc21 ZINC000013842505 211650176 /nfs/dbraw/zinc/65/01/76/211650176.db2.gz DWRXCUWNJZTRFS-KAMYIIQDSA-N -1 1 343.452 2.106 50 10 EECAMM CC[C@H](C)Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl ZINC000000313466 462554485 /nfs/dbraw/zinc/55/44/85/462554485.db2.gz RXWZZOBEPWNNMR-QMMMGPOBSA-N -1 1 338.816 2.432 50 10 EECAMM CC[C@@H](C)Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl ZINC000000313465 462554758 /nfs/dbraw/zinc/55/47/58/462554758.db2.gz RXWZZOBEPWNNMR-MRVPVSSYSA-N -1 1 338.816 2.432 50 10 EECAMM COC(=O)Cn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21 ZINC000002301356 462591330 /nfs/dbraw/zinc/59/13/30/462591330.db2.gz PYRGNIQQCRSABI-WUXMJOGZSA-N -1 1 332.406 2.303 50 10 EECAMM COc1c2c(cc3c1[C@@H](c1ccc(O)cc1O)N(C)CC3)OCO2 ZINC000000526567 277365620 /nfs/dbraw/zinc/36/56/20/277365620.db2.gz ZINQKEBNSHWKFP-MRXNPFEDSA-N -1 1 329.352 2.412 50 10 biogenic EECAMM O=C1[N-]C(=O)/C(=C\c2ccccc2OCc2ccccc2F)C(=O)N1 ZINC000002850089 462605048 /nfs/dbraw/zinc/60/50/48/462605048.db2.gz YUDBYKOLOSODGY-UHFFFAOYSA-N -1 1 340.310 2.154 50 10 EECAMM O=C1[N-]C(=O)/C(=C/c2ccccc2OCc2ccccc2F)C(=O)N1 ZINC000002850089 462605053 /nfs/dbraw/zinc/60/50/53/462605053.db2.gz YUDBYKOLOSODGY-UHFFFAOYSA-N -1 1 340.310 2.154 50 10 EECAMM CCOc1ccc2ccccc2c1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000000478871 462565418 /nfs/dbraw/zinc/56/54/18/462565418.db2.gz OSWPNBLXQMHTSF-GXDHUFHOSA-N -1 1 340.404 2.495 50 10 EECAMM CCCN1C(=O)C(=CN[C@H](C)CCc2ccccc2)C(=O)[N-]C1=S ZINC000006907429 1205551136 /nfs/dbraw/zinc/55/11/36/1205551136.db2.gz SVHQXYJBWWRQGC-DKXRRRNBSA-N -1 1 345.468 2.135 50 10 EECAMM COc1c2occc2c(OC)c(C2=C[C@@](O)(C(F)(F)F)NN2)c1[O-] ZINC000000236335 462550254 /nfs/dbraw/zinc/55/02/54/462550254.db2.gz RKALQAMBSLPRRO-CYBMUJFWSA-N -1 1 346.261 2.104 50 10 biogenic EECAMM CCCCCCNC=C1C(=O)[N-]C(=S)N(Cc2ccccc2)C1=O ZINC000002391898 462592881 /nfs/dbraw/zinc/59/28/81/462592881.db2.gz QTYKCOAZVXDAQM-NTCAYCPXSA-N -1 1 345.468 2.484 50 10 EECAMM CN1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)[N-]C1=S ZINC000006001711 462674873 /nfs/dbraw/zinc/67/48/73/462674873.db2.gz ZBMNRXPZRFMSBG-WQLSENKSSA-N -1 1 330.340 2.342 50 10 EECAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cccc(C)c1 ZINC000013550252 462895400 /nfs/dbraw/zinc/89/54/00/462895400.db2.gz RSQWCNMSMAPTQC-UHFFFAOYSA-N -1 1 339.420 2.317 50 10 EECAMM CC[C@@H](C)N1C(=O)C(=CN[C@H](C)c2ccccc2)C(=O)[N-]C1=S ZINC000097969278 463366960 /nfs/dbraw/zinc/36/69/60/463366960.db2.gz KTLGVBLLQAZAKD-ZNOAOOIOSA-N -1 1 331.441 2.263 50 10 EECAMM CCN1C(=O)/C(=C/c2ccc(OC)c3ccccc23)C(=O)[N-]C1=S ZINC000000229120 209497099 /nfs/dbraw/zinc/49/70/99/209497099.db2.gz AFVCDTDRYWZAHU-GXDHUFHOSA-N -1 1 340.404 2.495 50 10 EECAMM CCc1cc(=O)oc2c1cc(Cl)c([O-])c2CN1CCN(C)CC1 ZINC000020290194 212117261 /nfs/dbraw/zinc/11/72/61/212117261.db2.gz YAPZYAIBXBEIIS-UHFFFAOYSA-N -1 1 336.819 2.462 50 10 EECAMM COc1ccc2c3ccc(OCc4nn[n-]n4)c(C)c3oc(=O)c2c1 ZINC000006130613 258051738 /nfs/dbraw/zinc/05/17/38/258051738.db2.gz WYOWKCUEINQTER-UHFFFAOYSA-N -1 1 338.323 2.355 50 10 EECAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccccc1F ZINC000000305366 462553936 /nfs/dbraw/zinc/55/39/36/462553936.db2.gz TXOFCQBRXMYQOC-UHFFFAOYSA-N -1 1 343.383 2.148 50 10 EECAMM O=C1[N-]C(=S)NC(=O)C1=CNc1cc(C(F)(F)F)ccc1Cl ZINC000040476889 284866947 /nfs/dbraw/zinc/86/69/47/284866947.db2.gz HPMYYTAOCROQOS-UHFFFAOYSA-N -1 1 349.721 2.186 50 10 EECAMM CC[C@@H](C)N1C(=O)/C(=C/c2ccc(OC)c(OC)c2)C(=O)[N-]C1=S ZINC000000342268 462555699 /nfs/dbraw/zinc/55/56/99/462555699.db2.gz VTWPNKDTDFSRIH-ZDIKFAODSA-N -1 1 348.424 2.129 50 10 EECAMM Cc1nn(Cc2ccccc2)c(C)c1/C=C1/C(=O)[N-]C(=S)NC1=O ZINC000003004234 462609247 /nfs/dbraw/zinc/60/92/47/462609247.db2.gz SAZFAAWUKLWTJX-UHFFFAOYSA-N -1 1 340.408 2.303 50 10 EECAMM Cc1nn(Cc2ccccc2)c(C)c1/C=C1\C(=O)[N-]C(=S)NC1=O ZINC000003004234 462609254 /nfs/dbraw/zinc/60/92/54/462609254.db2.gz SAZFAAWUKLWTJX-UHFFFAOYSA-N -1 1 340.408 2.303 50 10 EECAMM Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)[N-]C(=S)NC1=O ZINC000003004234 462609260 /nfs/dbraw/zinc/60/92/60/462609260.db2.gz SAZFAAWUKLWTJX-UHFFFAOYSA-N -1 1 340.408 2.303 50 10 EECAMM CS(=O)(=O)Oc1ccc(Cl)cc1C=C1SC(=S)[N-]C1=O ZINC000016193039 462971438 /nfs/dbraw/zinc/97/14/38/462971438.db2.gz YYACTWYBDMDBLK-UITAMQMPSA-N -1 1 349.842 2.167 50 10 EECAMM CC[C@H](C)N1C(=O)C(=CNCCC2=CCCCC2)C(=O)[N-]C1=S ZINC000101033564 219114242 /nfs/dbraw/zinc/11/42/42/219114242.db2.gz JPRCGHBIDNJSLS-SEVUAYLXSA-N -1 1 335.473 2.392 50 10 EECAMM O=C(CSc1nnnn1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000001443288 462582568 /nfs/dbraw/zinc/58/25/68/462582568.db2.gz GGAOBJYJHGPLPT-UHFFFAOYSA-N -1 1 328.353 2.049 50 10 EECAMM O=c1[nH]c(C=Cc2ccc(N3CCCC3)cc2)nc([O-])c1[N+](=O)[O-] ZINC000009235040 211055916 /nfs/dbraw/zinc/05/59/16/211055916.db2.gz RYHVMLQKWKJOBS-VMPITWQZSA-N -1 1 328.328 2.154 50 10 EECAMM Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000002302004 462591541 /nfs/dbraw/zinc/59/15/41/462591541.db2.gz COGXBXSIAWPCCA-ZSOIEALJSA-N -1 1 339.351 2.281 50 10 EECAMM O=S(=O)([N-]c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCCO2 ZINC000009314408 211064386 /nfs/dbraw/zinc/06/43/86/211064386.db2.gz JVORZBFZROWSFD-UHFFFAOYSA-N -1 1 349.364 2.377 50 10 EECAMM COc1cc(N2CCCC2)c(OC)cc1C=C1NC(=S)[N-]C1=O ZINC000000368230 462557515 /nfs/dbraw/zinc/55/75/15/462557515.db2.gz VSPILHCSSFVETN-YRNVUSSQSA-N -1 1 333.413 2.061 50 10 aggregator EECAMM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3cc(O)c(O)cc32)cc1C ZINC000006681945 778788323 /nfs/dbraw/zinc/78/83/23/778788323.db2.gz GJTWMLKOWMTELQ-DYVFJYSZSA-N -1 1 329.352 2.103 50 10 EECAMM CC[C@@H](C)N1C(=O)C(=CN[C@H](C)c2ccccc2)C(=O)[N-]C1=S ZINC000020332231 212119287 /nfs/dbraw/zinc/11/92/87/212119287.db2.gz KTLGVBLLQAZAKD-QUVKRXKVSA-N -1 1 331.441 2.263 50 10 EECAMM Cc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3[O-])C2=O)cc1 ZINC000334163522 258016133 /nfs/dbraw/zinc/01/61/33/258016133.db2.gz VQBBPCCCUKGRMK-LCYFTJDESA-N -1 1 339.307 2.070 50 10 EECAMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(Nc2ccccc2)cc1 ZINC000006424054 462685817 /nfs/dbraw/zinc/68/58/17/462685817.db2.gz WPHLSZPVQQPTRN-UHFFFAOYSA-N -1 1 338.392 2.257 50 10 EECAMM COc1c2occc2c(OC)c(C2=C[C@](O)(C(F)(F)F)NN2)c1[O-] ZINC000000236330 462549972 /nfs/dbraw/zinc/54/99/72/462549972.db2.gz RKALQAMBSLPRRO-ZDUSSCGKSA-N -1 1 346.261 2.104 50 10 biogenic EECAMM Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cccnc1 ZINC000000379643 462558024 /nfs/dbraw/zinc/55/80/24/462558024.db2.gz OAPGFKJDKJUOBP-UHFFFAOYSA-N -1 1 326.381 2.244 50 10 EECAMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cccnc1 ZINC000000379643 462558031 /nfs/dbraw/zinc/55/80/31/462558031.db2.gz OAPGFKJDKJUOBP-UHFFFAOYSA-N -1 1 326.381 2.244 50 10 EECAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cccnc1 ZINC000000379643 462558035 /nfs/dbraw/zinc/55/80/35/462558035.db2.gz OAPGFKJDKJUOBP-UHFFFAOYSA-N -1 1 326.381 2.244 50 10 EECAMM 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