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)C[C@H](CNC(=O)[C@H]1COCCO1)C(=O)[O-] ZINC000094702120 349572345 /nfs/dbraw/zinc/57/23/45/349572345.db2.gz XIUHXBIRHADERI-NXEZZACHSA-N -1 0 259.302 0.265 50 0 CCAARM C[C@@H](Nc1ncc(F)c(N(C)C)n1)c1nnn[n-]1 ZINC000095384493 349606407 /nfs/dbraw/zinc/60/64/07/349606407.db2.gz YEQIZFVFJQAUCA-RXMQYKEDSA-N -1 0 252.257 0.368 50 0 CCAARM O=C([O-])[C@@H]1CCCN1C(=O)CCc1nc(C2CC2)no1 ZINC000095427734 349609930 /nfs/dbraw/zinc/60/99/30/349609930.db2.gz ZBLOSTSHKIPMKN-VIFPVBQESA-N -1 0 279.296 0.955 50 0 CCAARM CCc1nc(C)c(C(=O)NCc2nnn[n-]2)s1 ZINC000097179306 349632028 /nfs/dbraw/zinc/63/20/28/349632028.db2.gz RLKKXZGJKSVGDE-UHFFFAOYSA-N -1 0 252.303 0.457 50 0 CCAARM Cc1nc(CN(C)Cc2[nH]c(=O)[nH]c2C(=O)[O-])cs1 ZINC000097730250 349647098 /nfs/dbraw/zinc/64/70/98/349647098.db2.gz RNDRWYDEFPNFLM-UHFFFAOYSA-N -1 0 282.325 0.798 50 0 CCAARM COc1ccc(-n2c(C)cc(=O)n(CC(=O)[O-])c2=O)cc1 ZINC000098063839 349650931 /nfs/dbraw/zinc/65/09/31/349650931.db2.gz LYEWSCMNASEXNP-UHFFFAOYSA-N -1 0 290.275 0.401 50 0 CCAARM O=C([O-])CNC(=O)CCCc1ccc2c(c1)CC(=O)N2 ZINC000098134235 349653905 /nfs/dbraw/zinc/65/39/05/349653905.db2.gz LPBYMLHVCWDZFD-UHFFFAOYSA-N -1 0 276.292 0.705 50 0 CCAARM O=C([O-])[C@H]1CN(C(=O)Cc2ccc3c(c2)CCO3)CCO1 ZINC000262915350 137055251 /nfs/dbraw/zinc/05/52/51/137055251.db2.gz DHHDNOPRYDBHSF-CYBMUJFWSA-N -1 0 291.303 0.476 50 0 CCAARM O=C([O-])[C@@H]1CN(C(=O)CCc2cscn2)CCO1 ZINC000262931532 137055724 /nfs/dbraw/zinc/05/57/24/137055724.db2.gz GJCZIOKBCCYNPB-VIFPVBQESA-N -1 0 270.310 0.388 50 0 CCAARM COc1ccc(NC(=O)COCC(=O)[O-])cc1OC ZINC000000156514 347941108 /nfs/dbraw/zinc/94/11/08/347941108.db2.gz HYGXDLJELMXQSF-UHFFFAOYSA-N -1 0 269.253 0.744 50 0 CCAARM COc1ccc(-n2nnnc2SCC(=O)[O-])cc1 ZINC000000172710 347940501 /nfs/dbraw/zinc/94/05/01/347940501.db2.gz AAHPTQHEDWKLNV-UHFFFAOYSA-N -1 0 266.282 0.848 50 0 CCAARM 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273.310 0.934 50 0 CCAARM O=C([O-])CNS(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000004204354 347991071 /nfs/dbraw/zinc/99/10/71/347991071.db2.gz PRGOXQZJZSHQAS-UHFFFAOYSA-N -1 0 269.322 0.928 50 0 CCAARM NC(=O)COc1ccc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc1 ZINC000004557540 347998405 /nfs/dbraw/zinc/99/84/05/347998405.db2.gz JGFBUJVHAXPSTO-MWLCHTKSSA-N -1 0 282.321 0.339 50 0 CCAARM CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@](C)(C(=O)[O-])O2 ZINC000012860707 348022254 /nfs/dbraw/zinc/02/22/54/348022254.db2.gz MSIDDOCGWSBVLJ-GFCCVEGCSA-N -1 0 299.304 0.654 50 0 CCAARM COCCCNC(=O)COc1ccc(C(=O)[O-])cc1 ZINC000013034623 348024918 /nfs/dbraw/zinc/02/49/18/348024918.db2.gz MFWCBZGEOUOEHD-UHFFFAOYSA-N -1 0 267.281 0.916 50 0 CCAARM Cc1ccc(S(=O)(=O)[N-]n2cnnc2)c(C)c1 ZINC000013947927 348031618 /nfs/dbraw/zinc/03/16/18/348031618.db2.gz WNIUHGPWUYNCJU-UHFFFAOYSA-N -1 0 252.299 0.827 50 0 CCAARM CCOC(=O)[C@@H]1CCCN(Cn2[n-]c(=O)ccc2=O)C1 ZINC000015231040 348039461 /nfs/dbraw/zinc/03/94/61/348039461.db2.gz 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/nfs/dbraw/zinc/95/45/47/347954547.db2.gz INDANFLNUJWOPV-UHFFFAOYSA-N -1 0 261.237 0.132 50 0 CCAARM C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000001576305 347957161 /nfs/dbraw/zinc/95/71/61/347957161.db2.gz BZNDDHWTEVCBAD-BQBZGAKWSA-N -1 0 260.290 0.489 50 0 CCAARM C[C@@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000001576308 347957187 /nfs/dbraw/zinc/95/71/87/347957187.db2.gz BZNDDHWTEVCBAD-RNFRBKRXSA-N -1 0 260.290 0.489 50 0 CCAARM CC(C)(C)OC(=O)N[C@@H](CCCCNC(N)=O)C(=O)[O-] ZINC000002517135 347968154 /nfs/dbraw/zinc/96/81/54/347968154.db2.gz XJBRHHKYGXHMDX-QMMMGPOBSA-N -1 0 289.332 0.803 50 0 CCAARM O=C([O-])c1ccc(C(=O)N2CCN(CCO)CC2)cc1 ZINC000002457186 347968306 /nfs/dbraw/zinc/96/83/06/347968306.db2.gz DYTUBEXXHFRPNG-UHFFFAOYSA-N -1 0 278.308 0.135 50 0 CCAARM CCNC(=S)[N-]S(=O)(=O)c1cccs1 ZINC000002699671 347970748 /nfs/dbraw/zinc/97/07/48/347970748.db2.gz VQUVEMMJIWFXDL-UHFFFAOYSA-N -1 0 250.370 0.921 50 0 CCAARM O=C([O-])CNC(=O)Cc1cc(=O)oc2cc(O)ccc12 ZINC000000490533 347948916 /nfs/dbraw/zinc/94/89/16/347948916.db2.gz ZEPRIVLIMJJYGK-UHFFFAOYSA-N -1 0 277.232 0.242 50 0 biogenic CCAARM Cc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)[O-] ZINC000000556127 347950729 /nfs/dbraw/zinc/95/07/29/347950729.db2.gz DOQDFWIQOVQQIL-LBPRGKRZSA-N -1 0 262.309 0.770 50 0 CCAARM Cc1nn(C)cc1S(=O)(=O)N1CCC(C(=O)[O-])CC1 ZINC000004294533 347992695 /nfs/dbraw/zinc/99/26/95/347992695.db2.gz QWMVFOAJYDWWCW-UHFFFAOYSA-N -1 0 287.341 0.214 50 0 CCAARM Cc1ccccc1C(=O)NN1C[C@@H](C(=O)[O-])CC1=O ZINC000004555494 347997829 /nfs/dbraw/zinc/99/78/29/347997829.db2.gz AVZWBGNPCHGQTI-VIFPVBQESA-N -1 0 262.265 0.573 50 0 CCAARM CC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2CC(=O)[O-] ZINC000013626120 348028406 /nfs/dbraw/zinc/02/84/06/348028406.db2.gz WQFRECUHPNAYCY-UHFFFAOYSA-N -1 0 296.304 0.357 50 0 CCAARM Cc1nc(C)c(I)c(=O)[n-]1 ZINC000005634666 348002276 /nfs/dbraw/zinc/00/22/76/348002276.db2.gz LLRCHCURQABDLS-UHFFFAOYSA-N -1 0 250.039 0.991 50 0 CCAARM O=C([O-])[C@H]1CCCN(C(=O)CNC(=O)c2ccccc2)C1 ZINC000013727840 348030150 /nfs/dbraw/zinc/03/01/50/348030150.db2.gz GDVJZQAZMFGLTR-LBPRGKRZSA-N -1 0 290.319 0.740 50 0 CCAARM CCn1c(=O)[nH]c(=O)c2c(C(=O)[O-])cc(C(C)C)nc21 ZINC000011567490 348017677 /nfs/dbraw/zinc/01/76/77/348017677.db2.gz MJKPBWIDJWASIC-UHFFFAOYSA-N -1 0 277.280 0.926 50 0 CCAARM COc1cc(C(=O)[O-])ccc1OCC(=O)N1CCOCC1 ZINC000003246575 347979978 /nfs/dbraw/zinc/97/99/78/347979978.db2.gz GKPUCROOEMQHEZ-UHFFFAOYSA-N -1 0 295.291 0.631 50 0 CCAARM NS(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1 ZINC000003375003 347981635 /nfs/dbraw/zinc/98/16/35/347981635.db2.gz WNBYWDDLBAANSQ-UHFFFAOYSA-N -1 0 280.099 0.795 50 0 CCAARM C[C@@H](CO)NS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000032627683 348136327 /nfs/dbraw/zinc/13/63/27/348136327.db2.gz ZSVYMPKNXYDAMD-ZETCQYMHSA-N -1 0 259.283 0.044 50 0 CCAARM CN(CCC(=O)[O-])C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 ZINC000037931749 348220089 /nfs/dbraw/zinc/22/00/89/348220089.db2.gz GRZOOJIBODBZBR-JTQLQIEISA-N -1 0 282.340 0.711 50 0 CCAARM Cn1ccc(C(=O)N2CCCC[C@@H]2C(=O)[O-])cc1=O ZINC000037437643 348188532 /nfs/dbraw/zinc/18/85/32/348188532.db2.gz FKIVXFAXQUEDDA-SNVBAGLBSA-N -1 0 264.281 0.465 50 0 CCAARM O=C([O-])/C=C/C(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 ZINC000039930757 348230943 /nfs/dbraw/zinc/23/09/43/348230943.db2.gz YJZWBJXWRADXKM-BQYQJAHWSA-N -1 0 287.275 0.880 50 0 CCAARM CCOc1ccc(S(=O)(=O)[N-]C(=O)COC)cc1 ZINC000042247900 348271603 /nfs/dbraw/zinc/27/16/03/348271603.db2.gz UGIWOBGBAKEYFG-UHFFFAOYSA-N -1 0 273.310 0.537 50 0 CCAARM CN1CCN(Cc2ccccc2)[C@H](CC(=O)[O-])C1=O ZINC000042784285 348294975 /nfs/dbraw/zinc/29/49/75/348294975.db2.gz FNHJJLTYQXBIBO-GFCCVEGCSA-N -1 0 262.309 0.804 50 0 CCAARM Cc1c(NS(=O)(=O)N(C)C)cccc1C(=O)[O-] ZINC000061857470 348660525 /nfs/dbraw/zinc/66/05/25/348660525.db2.gz UZYYKRAVPFOWGE-UHFFFAOYSA-N -1 0 258.299 0.912 50 0 CCAARM CCCc1ncncc1C(=O)N1CCN(C)[C@@H](C(=O)[O-])C1 ZINC000067559133 348777993 /nfs/dbraw/zinc/77/79/93/348777993.db2.gz HOXYWQIPCDCSET-GFCCVEGCSA-N -1 0 292.339 0.270 50 0 CCAARM Cc1ccncc1C(=O)N1CCN(C)[C@H](C(=O)[O-])C1 ZINC000067605155 348778820 /nfs/dbraw/zinc/77/88/20/348778820.db2.gz UUBXFBGJXXZESL-NSHDSACASA-N -1 0 263.297 0.231 50 0 CCAARM CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)OCCC(C)C ZINC000072305071 348921227 /nfs/dbraw/zinc/92/12/27/348921227.db2.gz LMOVKSKJHFYHHW-JTQLQIEISA-N -1 0 280.390 0.750 50 0 CCAARM CC(C)C[C@H](CNC(=O)[C@H]1CCC(=O)N1)CC(=O)[O-] ZINC000088272665 349360051 /nfs/dbraw/zinc/36/00/51/349360051.db2.gz ABRBXXZGNUOPQF-VHSXEESVSA-N -1 0 270.329 0.518 50 0 CCAARM O=C([O-])[C@H]1COCCN1C(=O)COc1ccccc1F ZINC000088375136 349365581 /nfs/dbraw/zinc/36/55/81/349365581.db2.gz LOOUUFVMELSVLU-SNVBAGLBSA-N -1 0 283.255 0.517 50 0 CCAARM Cc1cc(C)n([C@@H](C)C(=O)N2CC[C@@H](C(=O)[O-])C2)n1 ZINC000178266245 351225607 /nfs/dbraw/zinc/22/56/07/351225607.db2.gz MPXPJRGHDFFVFM-WDEREUQCSA-N -1 0 265.313 0.994 50 0 CCAARM CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H](C(F)(F)F)NC1=O ZINC000178286988 351226487 /nfs/dbraw/zinc/22/64/87/351226487.db2.gz NXEJVVJANCIBQB-RNFRBKRXSA-N -1 0 296.245 0.377 50 0 CCAARM COCCC1(C(=O)[N-]S(=O)(=O)c2cccnc2)CC1 ZINC000122088632 187014588 /nfs/dbraw/zinc/01/45/88/187014588.db2.gz ARLMVMPVALCWQK-UHFFFAOYSA-N -1 0 284.337 0.703 50 0 CCAARM Cc1cccc(C(=O)Nc2ccn(CC(=O)[O-])n2)n1 ZINC000122690499 187046032 /nfs/dbraw/zinc/04/60/32/187046032.db2.gz FELWCGLKGGYHGY-UHFFFAOYSA-N -1 0 260.253 0.923 50 0 CCAARM COCc1ccc(C(=O)Nc2ccn(CC(=O)[O-])n2)o1 ZINC000122894761 187058361 /nfs/dbraw/zinc/05/83/61/187058361.db2.gz HMBYIIFDUNUYOL-UHFFFAOYSA-N -1 0 279.252 0.959 50 0 CCAARM Cc1nnc([C@H]2CCCN2Cc2c[nH]nc2C(=O)[O-])[nH]1 ZINC000215182402 351934949 /nfs/dbraw/zinc/93/49/49/351934949.db2.gz HDVVIOVYSMGUPO-SECBINFHSA-N -1 0 276.300 0.872 50 0 CCAARM O=C([O-])C[C@@H]1COCCN1Cc1cccc(OCCO)c1 ZINC000215326752 351935070 /nfs/dbraw/zinc/93/50/70/351935070.db2.gz CUZRNEHXECUYLW-CYBMUJFWSA-N -1 0 295.335 0.733 50 0 CCAARM NC(=O)[C@@H]1CN(Cc2cccc(C(=O)[O-])c2)CCO1 ZINC000215649357 351937106 /nfs/dbraw/zinc/93/71/06/351937106.db2.gz NDSDVIPQHDESKR-NSHDSACASA-N -1 0 264.281 0.071 50 0 CCAARM Cc1cc(C(=O)N[C@@H](C)c2nc(=O)[nH][nH]2)ccc1O ZINC000216315113 351940844 /nfs/dbraw/zinc/94/08/44/351940844.db2.gz JVMBJPLTTXYFMV-ZETCQYMHSA-N -1 0 262.269 0.603 50 0 CCAARM O=C(c1ccc(F)cc1[O-])N1CCC[C@](O)(CO)CC1 ZINC000216543312 351943170 /nfs/dbraw/zinc/94/31/70/351943170.db2.gz UVJGUQOLYRLJNA-CQSZACIVSA-N -1 0 283.299 0.881 50 0 CCAARM O=C(Nc1nnn[n-]1)c1cc2ccccc2oc1=O ZINC000004480202 304023125 /nfs/dbraw/zinc/02/31/25/304023125.db2.gz ABIWVMVQXCOASJ-UHFFFAOYSA-N -1 0 257.209 0.558 50 0 CCAARM CC[C@@H](C)N(CC(=O)[O-])C(=O)[C@@H]1CN(CC)CCO1 ZINC000237045137 352239270 /nfs/dbraw/zinc/23/92/70/352239270.db2.gz IRRINZGPPFKYSP-MNOVXSKESA-N -1 0 272.345 0.419 50 0 CCAARM CCn1cc(C(=O)N2CC[C@](C)(C(=O)[O-])C2)cn1 ZINC000237233055 352254500 /nfs/dbraw/zinc/25/45/00/352254500.db2.gz GOLCEHJKWJIVHS-LBPRGKRZSA-N -1 0 251.286 0.840 50 0 CCAARM Cc1ccc(CCC(=O)N2CCO[C@H](C(=O)[O-])C2)o1 ZINC000237677054 352277706 /nfs/dbraw/zinc/27/77/06/352277706.db2.gz OECWZTCMHDQHIL-NSHDSACASA-N -1 0 267.281 0.833 50 0 CCAARM O=C([O-])[C@@H](NC(=O)[C@@H]1CCNC(=O)C1)c1ccccc1 ZINC000238001457 352293585 /nfs/dbraw/zinc/29/35/85/352293585.db2.gz IIJNSBXXIUBFEA-PWSUYJOCSA-N -1 0 276.292 0.455 50 0 CCAARM Nc1nccnc1C(=O)N1CCCC[C@H]1CCC(=O)[O-] ZINC000238057430 352296069 /nfs/dbraw/zinc/29/60/69/352296069.db2.gz DJYGAKKZJLMGGT-VIFPVBQESA-N -1 0 278.312 0.918 50 0 CCAARM CC[C@H](C)N(CC(=O)[O-])CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000252433628 352514358 /nfs/dbraw/zinc/51/43/58/352514358.db2.gz PGZSVQMUGVQFBB-QJPTWQEYSA-N -1 0 286.372 0.807 50 0 CCAARM CC1(C)CN(C(=O)CSc2n[nH]c(=O)[n-]2)[C@@H]1C1CC1 ZINC000291151962 353770573 /nfs/dbraw/zinc/77/05/73/353770573.db2.gz PZOOQCGNDGPZOU-SECBINFHSA-N -1 0 282.369 0.837 50 0 CCAARM C[C@H](OC[C@H]1CCCO1)C(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000299744919 354043601 /nfs/dbraw/zinc/04/36/01/354043601.db2.gz VNAKGRMBEHIKJI-QJPTWQEYSA-N -1 0 285.340 0.894 50 0 CCAARM C[C@H](OC[C@H]1CCCO1)C(=O)N1CC[C@@](C)(C(=O)[O-])C1 ZINC000299746304 354044370 /nfs/dbraw/zinc/04/43/70/354044370.db2.gz WOCFWBJJTQVKQA-MISXGVKJSA-N -1 0 285.340 0.894 50 0 CCAARM O=C([O-])[C@H]1C[C@H]1C(=O)NCCCCn1ccccc1=O ZINC000299750079 354045786 /nfs/dbraw/zinc/04/57/86/354045786.db2.gz MPJMJMMKKXHVFA-MNOVXSKESA-N -1 0 278.308 0.465 50 0 CCAARM Cc1noc(C)c1C[C@H](C)C(=O)N1CCOC[C@@H]1C(=O)[O-] ZINC000299751021 354046291 /nfs/dbraw/zinc/04/62/91/354046291.db2.gz PEHPEFZEQZXNIF-QPUJVOFHSA-N -1 0 296.323 0.782 50 0 CCAARM CC(C)N1C[C@H](C(=O)Nc2ccn(CC(=O)[O-])n2)CC1=O ZINC000299752373 354046387 /nfs/dbraw/zinc/04/63/87/354046387.db2.gz TXZSCLDLROTHAC-SECBINFHSA-N -1 0 294.311 0.163 50 0 CCAARM CCc1[nH]nc(C(=O)N2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)c1C ZINC000299756614 354047663 /nfs/dbraw/zinc/04/76/63/354047663.db2.gz FSKCUUWWJIBTBF-MBTKJCJQSA-N -1 0 263.297 0.683 50 0 CCAARM O=C(c1ccc2n[nH]nc2c1)N1CCN2C(=O)OC[C@@H]2C1 ZINC000378155171 357651863 /nfs/dbraw/zinc/65/18/63/357651863.db2.gz YCEBEYFADMQJOO-VIFPVBQESA-N -1 0 287.279 0.235 50 0 CCAARM O=C([O-])[C@@H]1CCN(C(=O)c2ccc3nccn3c2)C1 ZINC000178260633 189101418 /nfs/dbraw/zinc/10/14/18/189101418.db2.gz CNLCXIDCVNCGLJ-SNVBAGLBSA-N -1 0 259.265 0.881 50 0 CCAARM O=C([O-])[C@H]1CN(C(=O)CC[C@H]2CCCOC2)CCO1 ZINC000299753446 200857931 /nfs/dbraw/zinc/85/79/31/200857931.db2.gz YGDWLLKMOBDZNE-GHMZBOCLSA-N -1 0 271.313 0.505 50 0 CCAARM C[C@@H]1CC[C@@H](CCC(=O)N2CCOC[C@@H]2C(=O)[O-])O1 ZINC000299753266 200857966 /nfs/dbraw/zinc/85/79/66/200857966.db2.gz XNYGHQIEDDPLFG-OUAUKWLOSA-N -1 0 271.313 0.646 50 0 CCAARM CC(C)n1cc(S(=O)(=O)NC(C)(C)C(=O)[O-])cn1 ZINC000567467599 291484859 /nfs/dbraw/zinc/48/48/59/291484859.db2.gz BWMBVPIGNRCUPQ-UHFFFAOYSA-N -1 0 275.330 0.606 50 0 CCAARM CO[C@]1(C(=O)[O-])CCN(C(=O)[C@H]2C[C@H]3C[C@H]3C2)C1 ZINC000630254645 370024365 /nfs/dbraw/zinc/02/43/65/370024365.db2.gz BELRAIZLPUWBDC-KEPMVKOISA-N -1 0 253.298 0.735 50 0 CCAARM 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