smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCC(C)CC1 ZINC000000140922 291658788 /nfs/dbraw/zinc/65/87/88/291658788.db2.gz GQMOZDUTTMUMKI-UHFFFAOYSA-N 1 2 287.359 3.039 50 10 biogenic CGCALO CCn1c2ccccc2[nH+]c1NCc1cccc(OC)c1O ZINC000000111520 368292671 /nfs/dbraw/zinc/29/26/71/368292671.db2.gz SJEXXECOTDLJMD-UHFFFAOYSA-N 1 2 297.358 3.383 50 10 CGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CCC[C@@H](C)C1 ZINC000005041845 368559228 /nfs/dbraw/zinc/55/92/28/368559228.db2.gz KFNFRRQXOZNJBP-LLVKDONJSA-N 1 2 287.359 3.039 50 10 biogenic CGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CCC[C@@H](C)C1 ZINC000005041845 368559232 /nfs/dbraw/zinc/55/92/32/368559232.db2.gz KFNFRRQXOZNJBP-LLVKDONJSA-N 1 2 287.359 3.039 50 10 biogenic CGCALO Cc1cccc2[nH+]c(CSc3nccs3)cn21 ZINC000069664306 369766507 /nfs/dbraw/zinc/76/65/07/369766507.db2.gz CIPDDJSKJRSVNE-UHFFFAOYSA-N 1 2 261.375 3.392 50 10 CGCALO Nc1[nH+]cccc1OCc1cccc(C(F)(F)F)c1 ZINC000005762936 170138241 /nfs/dbraw/zinc/13/82/41/170138241.db2.gz AEKGHWHESMVQCL-UHFFFAOYSA-N 1 2 268.238 3.262 50 10 CGCALO Nc1[nH+]cccc1OCc1ccc(Br)cc1 ZINC000005762827 170138508 /nfs/dbraw/zinc/13/85/08/170138508.db2.gz HNJBVHDXCIBNDV-UHFFFAOYSA-N 1 2 279.137 3.005 50 10 CGCALO CC(C)(C)OC(=O)N1CCC[C@@H]([NH2+]c2ccc(N)cc2)C1 ZINC000036075395 369007288 /nfs/dbraw/zinc/00/72/88/369007288.db2.gz MYQLNRTXRVGABL-CQSZACIVSA-N 1 2 291.395 3.080 50 10 CGCALO Cc1ccc2[nH]c(CCc3ccc(N)cc3)[nH+]c2c1 ZINC000033446143 368965092 /nfs/dbraw/zinc/96/50/92/368965092.db2.gz KWTFEALFRDBRNW-UHFFFAOYSA-N 1 2 251.333 3.239 50 10 CGCALO CCn1c2ccccc2[nH+]c1NCc1ccccc1O ZINC000000111395 368291663 /nfs/dbraw/zinc/29/16/63/368291663.db2.gz ISCKCLYYBLCCCS-UHFFFAOYSA-N 1 2 267.332 3.374 50 10 CGCALO C[C@H]1[C@H](c2ccccc2)O[C@@H](c2ccccc2O)[N@@H+]1C ZINC000020111458 291313329 /nfs/dbraw/zinc/31/33/29/291313329.db2.gz BOKYNTRREGYZJE-VUCTXSBTSA-N 1 2 269.344 3.483 50 10 biogenic CGCALO C[C@H]1[C@H](c2ccccc2)O[C@@H](c2ccccc2O)[N@H+]1C ZINC000020111458 291313331 /nfs/dbraw/zinc/31/33/31/291313331.db2.gz BOKYNTRREGYZJE-VUCTXSBTSA-N 1 2 269.344 3.483 50 10 biogenic CGCALO C[C@H]1C[N@H+](Cc2cc(Cl)c3ccccc3c2O)CCO1 ZINC000012883439 368632456 /nfs/dbraw/zinc/63/24/56/368632456.db2.gz JDDZALYTKKTXTH-NSHDSACASA-N 1 2 291.778 3.420 50 10 CGCALO C[C@H]1C[N@@H+](Cc2cc(Cl)c3ccccc3c2O)CCO1 ZINC000012883439 368632459 /nfs/dbraw/zinc/63/24/59/368632459.db2.gz JDDZALYTKKTXTH-NSHDSACASA-N 1 2 291.778 3.420 50 10 CGCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[NH2+]C1CCCC1 ZINC000009576012 170381630 /nfs/dbraw/zinc/38/16/30/170381630.db2.gz VROWINNICPQWDN-UHFFFAOYSA-N 1 2 287.359 3.148 50 10 CGCALO Cc1cnccc1CC[NH2+]Cc1cc(Cl)cc(F)c1O ZINC000685939731 544110030 /nfs/dbraw/zinc/11/00/30/544110030.db2.gz NVTYPIKPGWPIEG-UHFFFAOYSA-N 1 2 294.757 3.220 50 10 CGCALO Cc1nc(C[N@@H+](C)Cc2cc(C(C)(C)C)ccc2O)no1 ZINC000067819180 369732533 /nfs/dbraw/zinc/73/25/33/369732533.db2.gz HJNNKTXKBDXKDT-UHFFFAOYSA-N 1 2 289.379 3.013 50 10 CGCALO Cc1nc(C[N@H+](C)Cc2cc(C(C)(C)C)ccc2O)no1 ZINC000067819180 369732541 /nfs/dbraw/zinc/73/25/41/369732541.db2.gz HJNNKTXKBDXKDT-UHFFFAOYSA-N 1 2 289.379 3.013 50 10 CGCALO Cc1cc(C[NH2+]Cc2cc(Cl)cc(Cl)c2O)no1 ZINC000044692360 175233695 /nfs/dbraw/zinc/23/36/95/175233695.db2.gz CYTRDBBBRKDNPD-UHFFFAOYSA-N 1 2 287.146 3.285 50 10 CGCALO C[NH+](C)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000093640 289223486 /nfs/dbraw/zinc/22/34/86/289223486.db2.gz KNEPVOKMHZTBPR-UHFFFAOYSA-N 1 2 295.338 3.227 50 10 biogenic CGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CCCC[C@H]1C ZINC000000140925 368300952 /nfs/dbraw/zinc/30/09/52/368300952.db2.gz SHCNCWNJFICBJU-GFCCVEGCSA-N 1 2 287.359 3.181 50 10 biogenic CGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CCCC[C@H]1C ZINC000000140925 368300955 /nfs/dbraw/zinc/30/09/55/368300955.db2.gz SHCNCWNJFICBJU-GFCCVEGCSA-N 1 2 287.359 3.181 50 10 biogenic CGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CCC[C@H](C)C1 ZINC000005041844 368560113 /nfs/dbraw/zinc/56/01/13/368560113.db2.gz KFNFRRQXOZNJBP-NSHDSACASA-N 1 2 287.359 3.039 50 10 biogenic CGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CCC[C@H](C)C1 ZINC000005041844 368560118 /nfs/dbraw/zinc/56/01/18/368560118.db2.gz KFNFRRQXOZNJBP-NSHDSACASA-N 1 2 287.359 3.039 50 10 biogenic CGCALO CC1(C)C[C@H]([NH2+]Cc2cc(Cl)cc(Cl)c2O)CO1 ZINC000396568473 346581883 /nfs/dbraw/zinc/58/18/83/346581883.db2.gz CZMCRQNZFGBWMZ-JTQLQIEISA-N 1 2 290.190 3.356 50 10 CGCALO CC[NH+](CC)CCSC(=S)NCc1ccc(C)cc1 ZINC000033494333 368965550 /nfs/dbraw/zinc/96/55/50/368965550.db2.gz AYEBKUQGKZEZCM-UHFFFAOYSA-N 1 2 296.505 3.445 50 10 CGCALO Cc1ccc(O)c(C[N@H+](C)Cc2nc3ccc(F)cc3[nH]2)c1 ZINC000067816940 369730896 /nfs/dbraw/zinc/73/08/96/369730896.db2.gz KKHVJSJZXDYQRF-UHFFFAOYSA-N 1 2 299.349 3.348 50 10 CGCALO Cc1ccc(O)c(C[N@@H+](C)Cc2nc3ccc(F)cc3[nH]2)c1 ZINC000067816940 369730902 /nfs/dbraw/zinc/73/09/02/369730902.db2.gz KKHVJSJZXDYQRF-UHFFFAOYSA-N 1 2 299.349 3.348 50 10 CGCALO CCn1c2ccccc2[nH+]c1NCc1ccc(OC)cc1O ZINC000000285511 368333384 /nfs/dbraw/zinc/33/33/84/368333384.db2.gz SULZTWOOYZOSCA-UHFFFAOYSA-N 1 2 297.358 3.383 50 10 CGCALO Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1-n1cc[nH+]c1 ZINC000000118000 292088961 /nfs/dbraw/zinc/08/89/61/292088961.db2.gz OBJQIZCNDRLMHI-UHFFFAOYSA-N 1 2 282.303 3.188 50 10 CGCALO CC(C)(C)OC(=O)N1CCC([NH2+]c2ccc(N)cc2)CC1 ZINC000036075392 369007588 /nfs/dbraw/zinc/00/75/88/369007588.db2.gz LKNQYLGCSGYUCH-UHFFFAOYSA-N 1 2 291.395 3.080 50 10 CGCALO C[N@H+](Cc1ncc[nH]1)Cc1cc(C(C)(C)C)ccc1O ZINC000067515413 369720846 /nfs/dbraw/zinc/72/08/46/369720846.db2.gz TYNFAGHDAMIUAZ-UHFFFAOYSA-N 1 2 273.380 3.045 50 10 CGCALO C[N@@H+](Cc1ncc[nH]1)Cc1cc(C(C)(C)C)ccc1O ZINC000067515413 369720851 /nfs/dbraw/zinc/72/08/51/369720851.db2.gz TYNFAGHDAMIUAZ-UHFFFAOYSA-N 1 2 273.380 3.045 50 10 CGCALO C[C@@H]1C[N@H+](Cc2cc(Cl)c3ccccc3c2O)CCO1 ZINC000012883434 368632425 /nfs/dbraw/zinc/63/24/25/368632425.db2.gz JDDZALYTKKTXTH-LLVKDONJSA-N 1 2 291.778 3.420 50 10 CGCALO C[C@@H]1C[N@@H+](Cc2cc(Cl)c3ccccc3c2O)CCO1 ZINC000012883434 368632429 /nfs/dbraw/zinc/63/24/29/368632429.db2.gz JDDZALYTKKTXTH-LLVKDONJSA-N 1 2 291.778 3.420 50 10 CGCALO Nc1ccc([NH2+]CCc2c[nH]c3ccccc23)cc1 ZINC000071573355 176199758 /nfs/dbraw/zinc/19/97/58/176199758.db2.gz VNNFNOWWKILTLL-UHFFFAOYSA-N 1 2 251.333 3.405 50 10 CGCALO O=[N+]([O-])c1ccc(O)c(C[NH2+][C@H]2CCCc3occc32)c1 ZINC000089773135 370046713 /nfs/dbraw/zinc/04/67/13/370046713.db2.gz RLCLCLRQPYKQNC-ZDUSSCGKSA-N 1 2 288.303 3.061 50 10 CGCALO Cc1nc(Nc2ccc(N)cc2)cc(N2CCCCC2)[nH+]1 ZINC000206580944 397666030 /nfs/dbraw/zinc/66/60/30/397666030.db2.gz PNODWNYRWZZYOC-UHFFFAOYSA-N 1 2 283.379 3.101 50 10 CGCALO CCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCCCC1 ZINC000000489040 368379022 /nfs/dbraw/zinc/37/90/22/368379022.db2.gz XGIFIDQTIRRDOP-UHFFFAOYSA-N 1 2 287.359 3.047 50 10 biogenic CGCALO CC1(C)C[C@@H]([NH2+]Cc2cc(Cl)cc(Cl)c2O)CO1 ZINC000396568475 346581968 /nfs/dbraw/zinc/58/19/68/346581968.db2.gz CZMCRQNZFGBWMZ-SNVBAGLBSA-N 1 2 290.190 3.356 50 10 CGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CCCC[C@@H]1C ZINC000000140931 368301419 /nfs/dbraw/zinc/30/14/19/368301419.db2.gz SHCNCWNJFICBJU-LBPRGKRZSA-N 1 2 287.359 3.181 50 10 biogenic CGCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CCCC[C@@H]1C ZINC000000140931 368301426 /nfs/dbraw/zinc/30/14/26/368301426.db2.gz SHCNCWNJFICBJU-LBPRGKRZSA-N 1 2 287.359 3.181 50 10 biogenic CGCALO CCN1C(=O)/C(=C\C=C2/C=CC=C[N@@H+]2CC)SC1=S ZINC000004567384 279247111 /nfs/dbraw/zinc/24/71/11/279247111.db2.gz AZXPCMOXODOIIV-HZOWPXDZSA-N 1 2 292.429 3.040 50 10 CGCALO CCN1C(=O)/C(=C\C=C2/C=CC=C[N@H+]2CC)SC1=S ZINC000004567384 279247114 /nfs/dbraw/zinc/24/71/14/279247114.db2.gz AZXPCMOXODOIIV-HZOWPXDZSA-N 1 2 292.429 3.040 50 10 CGCALO CC1=NN(c2ccccc2)C(=O)C1=CNc1cc(C)cc[nH+]1 ZINC000100149038 370272712 /nfs/dbraw/zinc/27/27/12/370272712.db2.gz FEFBCUGXYGHSIC-PTNGSMBKSA-N 1 2 292.342 3.109 50 10 CGCALO CC1=NN(c2ccccc2)C(=O)C1=CNc1[nH+]cccc1C ZINC000102814569 397647335 /nfs/dbraw/zinc/64/73/35/397647335.db2.gz ZWIQSVRAAIAAQM-RVDMUPIBSA-N 1 2 292.342 3.109 50 10 CGCALO CC(C)(C)c1cnc(SCc2[nH]cc[nH+]2)s1 ZINC000095413942 370185060 /nfs/dbraw/zinc/18/50/60/370185060.db2.gz HNUHLWHKCBMMNC-UHFFFAOYSA-N 1 2 253.396 3.456 50 10 CGCALO CCc1cc2c3ccccc3c(=O)oc2c(C[NH+](C)C)c1O ZINC000000137932 276686124 /nfs/dbraw/zinc/68/61/24/276686124.db2.gz HDGSIJSVVRCQIA-UHFFFAOYSA-N 1 2 297.354 3.276 50 10 CGCALO C[NH+](C)Cc1c(O)ccc2c1OC1(CCCCC1)CC2=O ZINC000012389889 289223380 /nfs/dbraw/zinc/22/33/80/289223380.db2.gz UGNUNBZYVZSFHL-UHFFFAOYSA-N 1 2 289.375 3.122 50 10 CGCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCC2)c2ccccc12 ZINC000005111510 280396933 /nfs/dbraw/zinc/39/69/33/280396933.db2.gz VYMJNCHKAGHQRC-UHFFFAOYSA-N 1 2 295.338 3.248 50 10 CGCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[NH+]1CCCCC1 ZINC000000489482 368378939 /nfs/dbraw/zinc/37/89/39/368378939.db2.gz ZFVDYIGBFVBESG-UHFFFAOYSA-N 1 2 287.359 3.101 50 10 biogenic CGCALO CC[NH+](CC)Cc1c(O)ccc2c3ccccc3c(=O)oc21 ZINC000000527298 279136303 /nfs/dbraw/zinc/13/63/03/279136303.db2.gz IRRGVABWKVHMJR-UHFFFAOYSA-N 1 2 297.354 3.494 50 10 CGCALO O=[N+]([O-])c1ccc(O)c(C[NH2+][C@@H]2CCCc3occc32)c1 ZINC000089773132 370045876 /nfs/dbraw/zinc/04/58/76/370045876.db2.gz RLCLCLRQPYKQNC-CYBMUJFWSA-N 1 2 288.303 3.061 50 10 CGCALO Cc1cc(N2CCCCC2)nc(Nc2ccc(N)cc2)[nH+]1 ZINC000206578592 397666011 /nfs/dbraw/zinc/66/60/11/397666011.db2.gz RXNZBTOLGOGQMD-UHFFFAOYSA-N 1 2 283.379 3.101 50 10 CGCALO CC[N@H+](Cc1ccccc1)Cc1cc([N+](=O)[O-])ccc1O ZINC000004988722 170049238 /nfs/dbraw/zinc/04/92/38/170049238.db2.gz MIVZUWJCOHJOJJ-UHFFFAOYSA-N 1 2 286.331 3.323 50 10 CGCALO CC[N@@H+](Cc1ccccc1)Cc1cc([N+](=O)[O-])ccc1O ZINC000004988722 170049239 /nfs/dbraw/zinc/04/92/39/170049239.db2.gz MIVZUWJCOHJOJJ-UHFFFAOYSA-N 1 2 286.331 3.323 50 10 CGCALO Cc1[nH+]c2ccccn2c1/C=C1/c2ccccc2N(C)C1=O ZINC000013141425 368645666 /nfs/dbraw/zinc/64/56/66/368645666.db2.gz KWLDXJUYFJOLDB-KAMYIIQDSA-N 1 2 289.338 3.160 50 10 CGCALO CC(C)(C)OC(=O)N1CCC[C@H]([NH2+]c2ccc(N)cc2)C1 ZINC000036075394 369007051 /nfs/dbraw/zinc/00/70/51/369007051.db2.gz MYQLNRTXRVGABL-AWEZNQCLSA-N 1 2 291.395 3.080 50 10 CGCALO COc1cccc(CNc2ccc([NH+](C)C)cc2)c1O ZINC000057611233 369543794 /nfs/dbraw/zinc/54/37/94/369543794.db2.gz NMQNZFRKIZICFM-UHFFFAOYSA-N 1 2 272.348 3.079 50 10 CGCALO CCCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCCC1 ZINC000000406790 368359687 /nfs/dbraw/zinc/35/96/87/368359687.db2.gz BFVNAFCRUSVXRA-UHFFFAOYSA-N 1 2 287.359 3.047 50 10 aggregator CGCALO COc1ccc(N2CCC(Nc3cccc[nH+]3)CC2)cc1 ZINC000075126843 369895776 /nfs/dbraw/zinc/89/57/76/369895776.db2.gz IUZIRCGGSTXXTD-UHFFFAOYSA-N 1 2 283.375 3.171 50 10 CGCALO CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc(C)[nH+]1 ZINC000102570201 397647082 /nfs/dbraw/zinc/64/70/82/397647082.db2.gz PTGGDRRQXKZSJA-RVDMUPIBSA-N 1 2 292.342 3.109 50 10 CGCALO Cc1ccc(F)cc1Cn1cc[nH+]c1-c1ccc(O)c(O)c1 ZINC000071749437 176259681 /nfs/dbraw/zinc/25/96/81/176259681.db2.gz DOFBBLCRKFZINP-UHFFFAOYSA-N 1 2 298.317 3.457 50 10 CGCALO COc1ccc([NH+]2CCC(Nc3cnoc3C)CC2)cc1 ZINC000096009182 370202790 /nfs/dbraw/zinc/20/27/90/370202790.db2.gz TYPSYELPLLYSIS-UHFFFAOYSA-N 1 2 287.363 3.073 50 10 CGCALO COc1ccc(N(C)Cc2[nH+]ccn2C(C)C)c(OC)c1 ZINC000095973208 370203215 /nfs/dbraw/zinc/20/32/15/370203215.db2.gz AIFZSFRRHFNRHQ-UHFFFAOYSA-N 1 2 289.379 3.118 50 10 CGCALO CCCCc1cc(=O)oc2cc(C)c(C[NH+](C)C)c(O)c12 ZINC000020290318 171134774 /nfs/dbraw/zinc/13/47/74/171134774.db2.gz GZZWYEMKLABHIO-UHFFFAOYSA-N 1 2 289.375 3.211 50 10 CGCALO Cc1[nH+]c2ccccn2c1/C=C1\c2ccccc2N(C)C1=O ZINC000096792064 282089054 /nfs/dbraw/zinc/08/90/54/282089054.db2.gz KWLDXJUYFJOLDB-SDNWHVSQSA-N 1 2 289.338 3.160 50 10 CGCALO C[C@H]1[C@H](c2ccccc2)O[C@H](c2ccccc2O)[N@@H+]1C ZINC000020111460 291313618 /nfs/dbraw/zinc/31/36/18/291313618.db2.gz BOKYNTRREGYZJE-JCURWCKSSA-N 1 2 269.344 3.483 50 10 biogenic CGCALO C[C@H]1[C@H](c2ccccc2)O[C@H](c2ccccc2O)[N@H+]1C ZINC000020111460 291313621 /nfs/dbraw/zinc/31/36/21/291313621.db2.gz BOKYNTRREGYZJE-JCURWCKSSA-N 1 2 269.344 3.483 50 10 biogenic CGCALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCCCCC1 ZINC000000132652 291658655 /nfs/dbraw/zinc/65/86/55/291658655.db2.gz GHHWCYNTZXUIFZ-UHFFFAOYSA-N 1 2 287.359 3.183 50 10 biogenic CGCALO Nc1ccc(Nc2cccc(C(F)(F)F)c2)[nH+]c1 ZINC000000481375 368376327 /nfs/dbraw/zinc/37/63/27/368376327.db2.gz GYMURAWICKNNOQ-UHFFFAOYSA-N 1 2 253.227 3.426 50 10 CGCALO C[NH+](C)Cc1c(O)ccc2cc(-c3ccccc3)c(=O)oc21 ZINC000004353823 368544631 /nfs/dbraw/zinc/54/46/31/368544631.db2.gz SGXMZZRFNSFPBA-UHFFFAOYSA-N 1 2 295.338 3.227 50 10 CGCALO