smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@H]1CN(Cc2ccc(C3CCCC3)s2)C[C@@H]1N1CCOCC1 ZINC000022919019 202095685 /nfs/dbraw/zinc/09/56/85/202095685.db2.gz HBCRLYRUVBGIPM-IRXDYDNUSA-N 0 1 336.501 2.283 1 0 EEAFMN COc1cc2c(cc1OC)[C@@H]1C[C@@]3(CN(C)C(=O)O3)CCN1CC2 ZINC000029221675 202182867 /nfs/dbraw/zinc/18/28/67/202182867.db2.gz OHKGHMJFMQQDDV-KBXCAEBGSA-N 0 1 332.400 2.218 1 0 EEAFMN NS(=O)(=O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1 ZINC000103269655 204070298 /nfs/dbraw/zinc/07/02/98/204070298.db2.gz DRDFALFWDKGTMB-UHFFFAOYSA-N 0 1 332.410 2.244 1 0 EEAFMN Cn1cncc1C(=O)N1CCc2n[nH]c(CCc3ccccc3)c2C1 ZINC000023478949 202104457 /nfs/dbraw/zinc/10/44/57/202104457.db2.gz NOVGCSKZCQZCKJ-UHFFFAOYSA-N 0 1 335.411 2.127 1 0 EEAFMN O=C(N[C@H]1CC[C@H](O)CC1)[C@H]1Cc2c3ccccc3sc2CN1 ZINC000103001094 204058072 /nfs/dbraw/zinc/05/80/72/204058072.db2.gz MJYWWKXUPZLUQH-TYNCELHUSA-N 0 1 330.453 2.335 1 0 EEAFMN Cc1c2c(c(C)c(O)c1C)[C@@H](CN1CCN(CCO)CC1)C(C)(C)O2 ZINC000022934286 212337492 /nfs/dbraw/zinc/33/74/92/212337492.db2.gz TXFFRQXQLQRADA-MRXNPFEDSA-N 0 1 348.487 2.182 1 0 EEAFMN Nc1nc(-c2ccco2)nc2sc(CN3CCC(O)CC3)cc21 ZINC000118595912 221160395 /nfs/dbraw/zinc/16/03/95/221160395.db2.gz KHGJAKBDYWCOCC-UHFFFAOYSA-N 0 1 330.413 2.490 1 0 EEAFMN CCCN1C=C2C(=Nc3ccc(F)cc3N=C2N2CCN(C)CC2)N1 ZINC000039336556 213233862 /nfs/dbraw/zinc/23/38/62/213233862.db2.gz RQHXFSWHDAJVFR-UHFFFAOYSA-N 0 1 342.422 2.261 1 0 EEAFMN Cc1cc(C[N@H+]2CC[C@H](CNC(=O)c3ccc([O-])c(Cl)c3)C2)[nH]n1 ZINC000067642810 524706031 /nfs/dbraw/zinc/70/60/31/524706031.db2.gz BHSDGACRERPWIU-GFCCVEGCSA-N 0 1 348.834 2.329 1 0 EEAFMN CCCc1nc([C@@H]2CN(C(=O)c3cc(F)ccc3OC)CCO2)n[nH]1 ZINC000076045896 462791807 /nfs/dbraw/zinc/79/18/07/462791807.db2.gz FNVYIXAUEZGKIK-AWEZNQCLSA-N 0 1 348.378 2.119 1 0 EEAFMN CCCc1n[nH]c([C@@H]2CN(C(=O)c3cc(F)ccc3OC)CCO2)n1 ZINC000076045896 462791810 /nfs/dbraw/zinc/79/18/10/462791810.db2.gz FNVYIXAUEZGKIK-AWEZNQCLSA-N 0 1 348.378 2.119 1 0 EEAFMN COc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1 ZINC000012474388 211390779 /nfs/dbraw/zinc/39/07/79/211390779.db2.gz RHMJTBZVILEWKY-KRWDZBQOSA-N 0 1 334.460 2.137 3 0 EEAFMN CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)[C@@H]1CCC(=O)N(C2CC2)C1 ZINC000012300770 211336848 /nfs/dbraw/zinc/33/68/48/211336848.db2.gz JYQCUIQUYPJKJJ-LLVKDONJSA-N 0 1 344.390 2.061 3 0 EEAFMN O=C(C1CC=CC1)N1C[C@H]2CN(Cc3ccsc3)CCO[C@@H]2C1 ZINC000299842409 257655461 /nfs/dbraw/zinc/65/54/61/257655461.db2.gz PQNLJKHVBARITE-IAGOWNOFSA-N 0 1 332.469 2.374 1 0 EEAFMN CC[C@@H]1NC(=O)OC12CCN(C[C@H]1COc3ccccc3O1)CC2 ZINC000028761397 212635160 /nfs/dbraw/zinc/63/51/60/212635160.db2.gz VVMCXYYGSYAMPN-BBRMVZONSA-N 0 1 332.400 2.179 1 0 EEAFMN CC(C)Cn1c2ccccc2nc1CN1CCN(C)[C@@H](CCO)C1 ZINC000022926633 212335740 /nfs/dbraw/zinc/33/57/40/212335740.db2.gz VVMOPJSIDOESHF-INIZCTEOSA-N 0 1 330.476 2.191 3 0 EEAFMN Nc1nc(C[C@@H](O)c2ccc(Cl)cc2)c(Br)c(=O)[nH]1 ZINC000096914683 218898239 /nfs/dbraw/zinc/89/82/39/218898239.db2.gz OHERLKWBOVKZCV-SECBINFHSA-N 0 1 344.596 2.044 1 0 EEAFMN O=C(c1ccncc1)N1CCN2C[C@@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC000299842208 257655616 /nfs/dbraw/zinc/65/56/16/257655616.db2.gz LROYFULYDRDHGY-WMZOPIPTSA-N 0 1 341.386 2.198 1 0 EEAFMN Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1nc2ccc(C)cc2[nH]1 ZINC000049071275 213984484 /nfs/dbraw/zinc/98/44/84/213984484.db2.gz CSUGPSOCLPHFJZ-UHFFFAOYSA-N 0 1 326.385 2.478 1 0 EEAFMN CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2cnccc21 ZINC000038692367 213221125 /nfs/dbraw/zinc/22/11/25/213221125.db2.gz KYBXMCTVFYOUEH-UHFFFAOYSA-N 0 1 329.425 2.431 1 0 EEAFMN Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccccc3)CC1)[C@H]2O ZINC000004637986 210234643 /nfs/dbraw/zinc/23/46/43/210234643.db2.gz CUYIBIIXRWZLMQ-MJGOQNOKSA-N 0 1 341.407 2.170 1 0 EEAFMN CC(C)N1CCN(C(=O)N2CCC(C(=O)OC(C)(C)C)CC2)CC1 ZINC000036188085 213076329 /nfs/dbraw/zinc/07/63/29/213076329.db2.gz GDAGKQMCMNZJDE-UHFFFAOYSA-N 0 1 339.480 2.186 1 0 EEAFMN OCc1ccc(CN2CCC(n3cc(-c4ccccn4)nn3)CC2)o1 ZINC000023429660 212376996 /nfs/dbraw/zinc/37/69/96/212376996.db2.gz JHNCIAIZVSZWMJ-UHFFFAOYSA-N 0 1 339.399 2.263 1 0 EEAFMN O=C(CN1CCCCC1)N1CCc2[nH]c(=O)c3ccccc3c2C1 ZINC000013536329 581101379 /nfs/dbraw/zinc/10/13/79/581101379.db2.gz DVCYWBDLOKGAHM-UHFFFAOYSA-N 0 1 325.412 2.311 1 0 EEAFMN CC1(C)[C@@H](n2cnc3ccccc3c2=O)C=C[C@@H]2[C@@H](O)CCCN21 ZINC000026574211 202145662 /nfs/dbraw/zinc/14/56/62/202145662.db2.gz OZBWFXXASLWIRC-IKGGRYGDSA-N 0 1 325.412 2.111 1 0 EEAFMN CN(C)c1cccc2c1cccc2S(=O)(=O)NCCc1cnc[nH]1 ZINC000026178174 202140553 /nfs/dbraw/zinc/14/05/53/202140553.db2.gz XLFVUIAHSYVKKA-UHFFFAOYSA-N 0 1 344.440 2.150 1 0 EEAFMN COc1cc(Cc2c(N)nc(N)nc2C(C)C)cc(OC)c1OC ZINC000027622065 202158168 /nfs/dbraw/zinc/15/81/68/202158168.db2.gz FHZLEVIYCGZFDY-UHFFFAOYSA-N 0 1 332.404 2.381 1 0 EEAFMN Cc1ccc(N2CCN(CCOc3ccccc3C(N)=O)CC2)cc1 ZINC000103203957 204067270 /nfs/dbraw/zinc/06/72/70/204067270.db2.gz QWWRAVKGUGDYJJ-UHFFFAOYSA-N 0 1 339.439 2.295 1 0 EEAFMN CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)N1CCCC1 ZINC000029216351 202183391 /nfs/dbraw/zinc/18/33/91/202183391.db2.gz PDYPHDGHRXHNNJ-AEFFLSMTSA-N 0 1 349.500 2.021 1 0 EEAFMN Cc1cccc2nc(CN(C)C(=O)[C@H]3CCC(=O)N(C4CC4)C3)[nH]c21 ZINC000015936607 203329676 /nfs/dbraw/zinc/32/96/76/203329676.db2.gz FUBHBHPARBGOST-ZDUSSCGKSA-N 0 1 340.427 2.231 3 0 EEAFMN O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCCN1Cc1cnc[nH]1 ZINC000032590171 202227475 /nfs/dbraw/zinc/22/74/75/202227475.db2.gz URCYBAJOSOZILR-KRWDZBQOSA-N 0 1 336.399 2.199 1 0 EEAFMN Cc1ccc(S(=O)(=O)Nc2cncc(C(=O)NC3CC3)c2)cc1 ZINC000021639029 202067637 /nfs/dbraw/zinc/06/76/37/202067637.db2.gz BKNZOWWLAISEHP-UHFFFAOYSA-N 0 1 331.397 2.083 1 0 EEAFMN C[C@@H](NC(=O)c1cccnc1)[C@@H](c1ccccc1)N1CCN(C)CC1 ZINC000022036692 202077931 /nfs/dbraw/zinc/07/79/31/202077931.db2.gz GGYDJTNPUODFMX-APWZRJJASA-N 0 1 338.455 2.189 3 0 EEAFMN CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(C)=O ZINC000073222900 203261202 /nfs/dbraw/zinc/26/12/02/203261202.db2.gz WEAJPAPZLYQPRZ-UHFFFAOYSA-N 0 1 339.735 2.114 1 0 EEAFMN COc1cc2c(cc1OC)CN(C(=O)N1CCN(C(C)C)CC1)CC2 ZINC000036188091 213076193 /nfs/dbraw/zinc/07/61/93/213076193.db2.gz PMFZSFXXKBALEZ-UHFFFAOYSA-N 0 1 347.459 2.208 1 0 EEAFMN CCCN1C[C@@H](Cn2cccn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224174 219271881 /nfs/dbraw/zinc/27/18/81/219271881.db2.gz VGUCRFZEXJNJAG-KVSKMBFKSA-N 0 1 327.428 2.236 1 0 EEAFMN Cc1noc(C)c1CN1CC[C@H]2[C@@H]1CCC(=O)N2CC1CCOCC1 ZINC000096064694 218559260 /nfs/dbraw/zinc/55/92/60/218559260.db2.gz FNGIKFJLPGWPAB-ROUUACIJSA-N 0 1 347.459 2.283 1 0 EEAFMN C[C@H](NC(=O)c1cccnc1)[C@H](c1ccccc1)N1CCN(C)CC1 ZINC000022036696 212272961 /nfs/dbraw/zinc/27/29/61/212272961.db2.gz GGYDJTNPUODFMX-QFBILLFUSA-N 0 1 338.455 2.189 3 0 EEAFMN CCOCCN1CCN(C[C@]2(c3ccc(F)cc3)CCOC2)CC1 ZINC000020135068 212104973 /nfs/dbraw/zinc/10/49/73/212104973.db2.gz SZHMCYXQLACWCJ-LJQANCHMSA-N 0 1 336.451 2.138 1 0 EEAFMN O=C(Nc1ccc(Cl)c(C(=O)N2CCNCC2)c1)c1ccco1 ZINC000103258756 219277594 /nfs/dbraw/zinc/27/75/94/219277594.db2.gz ORWNFLKAVFJGGR-UHFFFAOYSA-N 0 1 333.775 2.231 1 0 EEAFMN FC(F)(F)c1ccc(-n2ccnc2-c2cc3n(n2)CCNC3)cn1 ZINC000072428937 216220092 /nfs/dbraw/zinc/22/00/92/216220092.db2.gz JKDNFCXDLJDXHE-UHFFFAOYSA-N 0 1 334.305 2.253 1 0 EEAFMN CCN(CC)C(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1 ZINC000036388122 213093884 /nfs/dbraw/zinc/09/38/84/213093884.db2.gz HIPKEPWWUNKFGM-UHFFFAOYSA-N 0 1 326.400 2.090 3 0 EEAFMN COc1cc2nc(N3CCN(C)CC3)nc(NC(C)C)c2cc1OC ZINC000036382499 536895198 /nfs/dbraw/zinc/89/51/98/536895198.db2.gz NFZBIGDXVSAQPE-UHFFFAOYSA-N 0 1 345.447 2.219 1 0 EEAFMN CC(=O)N1C(C)(C)C=C(c2nc3cccc(C(N)=O)c3[nH]2)C1(C)C ZINC000040392723 213297089 /nfs/dbraw/zinc/29/70/89/213297089.db2.gz GYVADBXURCXHMJ-UHFFFAOYSA-N 0 1 326.400 2.465 1 0 EEAFMN Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](OCC=C=O)C3 ZINC000085643203 560067452 /nfs/dbraw/zinc/06/74/52/560067452.db2.gz BWTICQLOBUGUTK-HNNXBMFYSA-N 0 1 330.336 2.294 1 0 biogenic,in-vitro EEAFMN CC[NH2+]Cc1cncc(-c2ccc3[nH]nc(-c4nnn[n-]4)c3c2)c1C ZINC000038342765 213208115 /nfs/dbraw/zinc/20/81/15/213208115.db2.gz IRNFQAHNLXMCMY-UHFFFAOYSA-N 0 1 334.387 2.223 1 0 EEAFMN CC[NH2+]Cc1cncc(-c2ccc3[nH]nc(-c4nn[n-]n4)c3c2)c1C ZINC000038342765 213208117 /nfs/dbraw/zinc/20/81/17/213208117.db2.gz IRNFQAHNLXMCMY-UHFFFAOYSA-N 0 1 334.387 2.223 1 0 EEAFMN C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(O)=C(C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O ZINC000049836465 214033678 /nfs/dbraw/zinc/03/36/78/214033678.db2.gz RSGSNGFUKZTCGU-VNCAQQFYSA-N 0 1 347.455 2.429 1 0 EEAFMN O=C(N[C@H]1CC[C@@H](O)CC1)[C@H]1Cc2c3ccccc3sc2CN1 ZINC000102997279 219246568 /nfs/dbraw/zinc/24/65/68/219246568.db2.gz MJYWWKXUPZLUQH-LALPHHSUSA-N 0 1 330.453 2.335 1 0 EEAFMN C[C@@H](c1ccncn1)N(C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000067872877 215237262 /nfs/dbraw/zinc/23/72/62/215237262.db2.gz DZQIBFJHECAUDS-NSHDSACASA-N 0 1 338.367 2.240 1 0 EEAFMN COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2O)c(O)c1 ZINC000169307676 533355198 /nfs/dbraw/zinc/35/51/98/533355198.db2.gz DMAIBFHCOKDKAS-UHFFFAOYSA-N 0 1 334.324 2.363 1 0 EEAFMN CCN(CC)CC(=O)Nc1cccnc1C(=O)Nc1nccs1 ZINC000028339236 202168804 /nfs/dbraw/zinc/16/88/04/202168804.db2.gz LQYJJZHLFHMDIA-UHFFFAOYSA-N 0 1 333.417 2.071 1 0 EEAFMN Cc1cc(-c2ccccc2)n(-c2cc(N3CCN(C)CC3)ncn2)n1 ZINC000000102157 135644735 /nfs/dbraw/zinc/64/47/35/135644735.db2.gz ONLVOGBPLQJFBS-UHFFFAOYSA-N 0 1 334.427 2.390 1 0 EEAFMN COc1c2occc2c(CN2CCN(C)CC2)c2ccc(=O)oc21 ZINC000022036048 202077653 /nfs/dbraw/zinc/07/76/53/202077653.db2.gz OINNWZSKOOEYQP-UHFFFAOYSA-N 0 1 328.368 2.295 1 0 EEAFMN O=C(Nc1nncs1)N1CCN([C@H]2CCc3ccccc3C2)CC1 ZINC000023399367 212375529 /nfs/dbraw/zinc/37/55/29/212375529.db2.gz YVDORDBNROSXTB-HNNXBMFYSA-N 0 1 343.456 2.245 1 0 EEAFMN COc1cccc(-c2cc(Cl)cc(C(=O)Nc3nn[nH]n3)n2)c1 ZINC000029319061 202183914 /nfs/dbraw/zinc/18/39/14/202183914.db2.gz PKZNXYVACSJQOB-UHFFFAOYSA-N 0 1 330.735 2.176 1 0 EEAFMN O=C(c1nc(-c2cccnc2)no1)N1CCN(C2CCCCC2)CC1 ZINC000021526339 202066548 /nfs/dbraw/zinc/06/65/48/202066548.db2.gz PEFVQFFVERRUTM-UHFFFAOYSA-N 0 1 341.415 2.222 1 0 EEAFMN CCOC(=O)Cn1cnc2c1nc(=O)[nH]c2SCc1ccccc1 ZINC000028111127 201388409 /nfs/dbraw/zinc/38/84/09/201388409.db2.gz HKRQQJPFDYSNQJ-UHFFFAOYSA-N 0 1 344.396 2.387 1 0 EEAFMN COc1cc2c(c(OC)c1OC)[C@@H](O)O[C@@H]1CC=C3CCN(C)[C@@H]3[C@H]21 ZINC000070454207 560048537 /nfs/dbraw/zinc/04/85/37/560048537.db2.gz MNAREALDHXFRFJ-FYHWNKSOSA-N 0 1 347.411 2.220 1 0 biogenic,in-vitro EEAFMN CCCc1nc([C@H]2CN(C(=O)c3cc(F)ccc3OC)CCO2)n[nH]1 ZINC000076045899 462792182 /nfs/dbraw/zinc/79/21/82/462792182.db2.gz FNVYIXAUEZGKIK-CQSZACIVSA-N 0 1 348.378 2.119 1 0 EEAFMN CCCc1n[nH]c([C@H]2CN(C(=O)c3cc(F)ccc3OC)CCO2)n1 ZINC000076045899 462792186 /nfs/dbraw/zinc/79/21/86/462792186.db2.gz FNVYIXAUEZGKIK-CQSZACIVSA-N 0 1 348.378 2.119 1 0 EEAFMN NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]nnc43)n2)c1 ZINC000028950574 581098965 /nfs/dbraw/zinc/09/89/65/581098965.db2.gz FBXHFWGLHXNVMO-UHFFFAOYSA-N 0 1 346.354 2.334 1 0 EEAFMN Cc1c2c(c(C)c(O)c1C)[C@H](CN1CCN(CCO)CC1)C(C)(C)O2 ZINC000022934282 212338055 /nfs/dbraw/zinc/33/80/55/212338055.db2.gz TXFFRQXQLQRADA-INIZCTEOSA-N 0 1 348.487 2.182 1 0 EEAFMN CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(N)n2CCC(N)=O ZINC000040860792 213394487 /nfs/dbraw/zinc/39/44/87/213394487.db2.gz VIZZIFTYDVKPCM-UHFFFAOYSA-N 0 1 343.431 2.037 1 0 EEAFMN C[C@H](NC(=O)c1cccnc1)[C@@H](c1ccccc1)N1CCN(C)CC1 ZINC000022036689 212272194 /nfs/dbraw/zinc/27/21/94/212272194.db2.gz GGYDJTNPUODFMX-LPHOPBHVSA-N 0 1 338.455 2.189 3 0 EEAFMN C[C@@H](NC(=O)c1cccnc1)[C@H](c1ccccc1)N1CCN(C)CC1 ZINC000022036699 212273424 /nfs/dbraw/zinc/27/34/24/212273424.db2.gz GGYDJTNPUODFMX-VQIMIIECSA-N 0 1 338.455 2.189 3 0 EEAFMN CNc1ncc(-c2cncc(NS(=O)(=O)c3ccccc3)c2)cn1 ZINC000073168377 216359095 /nfs/dbraw/zinc/35/90/95/216359095.db2.gz CAAVZSAOPQOTHF-UHFFFAOYSA-N 0 1 341.396 2.381 1 0 EEAFMN O=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)c1ccccc1 ZINC000012474561 211390033 /nfs/dbraw/zinc/39/00/33/211390033.db2.gz BBSMOMYKEHJDLJ-LJQANCHMSA-N 0 1 340.423 2.160 3 0 EEAFMN CCCCn1c(=O)c2ccccc2n(CCN2CCCCC2)c1=O ZINC000103172203 219265889 /nfs/dbraw/zinc/26/58/89/219265889.db2.gz LPBNYDBKCOQPLW-UHFFFAOYSA-N 0 1 329.444 2.449 1 0 EEAFMN Cc1ccc(S(=O)(=O)Nc2cncc(-c3cnc(N)nc3)c2)cc1 ZINC000073166627 216359292 /nfs/dbraw/zinc/35/92/92/216359292.db2.gz VDYLONLMKRMLBV-UHFFFAOYSA-N 0 1 341.396 2.230 1 0 EEAFMN Nc1nc(C[C@H](O)c2ccc(Cl)cc2)c(Br)c(=O)[nH]1 ZINC000096914684 218898397 /nfs/dbraw/zinc/89/83/97/218898397.db2.gz OHERLKWBOVKZCV-VIFPVBQESA-N 0 1 344.596 2.044 1 0 EEAFMN Cc1ccc(N2C[C@H]3CN(Cc4ccsc4)CCO[C@@H]3C2)nn1 ZINC000299841957 257656133 /nfs/dbraw/zinc/65/61/33/257656133.db2.gz FZVASWMNHHBPTO-HZPDHXFCSA-N 0 1 330.457 2.184 1 0 EEAFMN CC(=O)Nc1nc(-c2cccc(C)n2)c(-c2ccc3ncnn3c2)[nH]1 ZINC000040835095 213391352 /nfs/dbraw/zinc/39/13/52/213391352.db2.gz QSWBAZYLMAEIQJ-UHFFFAOYSA-N 0 1 333.355 2.448 1 0 EEAFMN Cc1ccccc1-n1ncc2c1ncn(CCN1CCCCC1)c2=O ZINC000004479051 201057100 /nfs/dbraw/zinc/05/71/00/201057100.db2.gz FOCYMCIAHWBRIL-UHFFFAOYSA-N 0 1 337.427 2.377 1 0 EEAFMN CCC[N@H+]1C[C@H](Cn2cccn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224170 204067696 /nfs/dbraw/zinc/06/76/96/204067696.db2.gz VGUCRFZEXJNJAG-SZVBFZGTSA-N 0 1 327.428 2.236 1 0 EEAFMN CCCN1C[C@H](Cn2cccn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224170 204067700 /nfs/dbraw/zinc/06/77/00/204067700.db2.gz VGUCRFZEXJNJAG-SZVBFZGTSA-N 0 1 327.428 2.236 1 0 EEAFMN NC(=O)c1cccc(Nc2nccc(Nc3ccc4nn[nH]c4c3)n2)c1 ZINC000028950569 202179558 /nfs/dbraw/zinc/17/95/58/202179558.db2.gz XLAULLDWFHUVHP-UHFFFAOYSA-N 0 1 346.354 2.334 1 0 EEAFMN NC(=O)c1cccc(Nc2nccc(Nc3ccc4n[nH]nc4c3)n2)c1 ZINC000028950569 202179560 /nfs/dbraw/zinc/17/95/60/202179560.db2.gz XLAULLDWFHUVHP-UHFFFAOYSA-N 0 1 346.354 2.334 1 0 EEAFMN O=C(Nc1nncs1)N1CCN([C@@H]2CCc3ccccc3C2)CC1 ZINC000023399364 212375860 /nfs/dbraw/zinc/37/58/60/212375860.db2.gz YVDORDBNROSXTB-OAHLLOKOSA-N 0 1 343.456 2.245 1 0 EEAFMN Nc1n[nH]c(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1 ZINC000027656992 202158987 /nfs/dbraw/zinc/15/89/87/202158987.db2.gz UKWMNMUNNRIHJL-UHFFFAOYSA-N 0 1 348.410 2.016 1 0 EEAFMN C[NH+](C)CCNC(=O)c1cccc2[n-]c3cc4ccccc4c-3nc21 ZINC000026170790 202139904 /nfs/dbraw/zinc/13/99/04/202139904.db2.gz SWGUIMFTZCHWIA-UHFFFAOYSA-N 0 1 332.407 2.492 1 0 EEAFMN Nc1n[nH]c(N2CCN(Cc3c(Cl)cccc3Cl)CC2)n1 ZINC000027655505 202158605 /nfs/dbraw/zinc/15/86/05/202158605.db2.gz DPIYHNLBCCEDGY-UHFFFAOYSA-N 0 1 327.219 2.016 1 0 EEAFMN COc1cc(C(=O)Nc2nn[nH]n2)nc(-c2ccc(Cl)cc2)c1 ZINC000029314484 202184630 /nfs/dbraw/zinc/18/46/30/202184630.db2.gz HCMWTEBNYMEWEF-UHFFFAOYSA-N 0 1 330.735 2.176 1 0 EEAFMN COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O)ccc1O ZINC000014727326 571722150 /nfs/dbraw/zinc/72/21/50/571722150.db2.gz XWIDINOKCRFVHQ-UHFFFAOYSA-N 0 1 346.291 2.300 1 0 endogenous,in-man EEAFMN CN(C)CCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc32)cc1 ZINC000040420871 213301849 /nfs/dbraw/zinc/30/18/49/213301849.db2.gz RULRLUFVKXIRNZ-UHFFFAOYSA-N 0 1 344.440 2.070 1 0 EEAFMN NC(=O)c1nc(-c2ccccc2O)nc2c1ncn2Cc1ccccc1 ZINC000049784885 214031256 /nfs/dbraw/zinc/03/12/56/214031256.db2.gz LJBKQWVIAUXHTB-UHFFFAOYSA-N 0 1 345.362 2.346 1 0 EEAFMN Cc1nc(N)ncc1-c1cncc(NS(=O)(=O)c2ccccc2)c1 ZINC000073167226 216359566 /nfs/dbraw/zinc/35/95/66/216359566.db2.gz PAADIPLGCFOCOH-UHFFFAOYSA-N 0 1 341.396 2.230 1 0 EEAFMN O=C1c2cc(Cl)cc3cnn(c32)CCN1[C@@H]1CN2CCC1CC2 ZINC000166524268 534848011 /nfs/dbraw/zinc/84/80/11/534848011.db2.gz JBVRKZZSTULWTO-OAHLLOKOSA-N 0 1 330.819 2.240 1 0 EEAFMN COc1ccc2nc([S@@](=O)Cc3cc(N(C)C)c(F)cn3)[nH]c2c1 ZINC000004626772 210235124 /nfs/dbraw/zinc/23/51/24/210235124.db2.gz PPQIOKMPJFYKGJ-XMMPIXPASA-N 0 1 348.403 2.479 1 0 EEAFMN O=c1oc2ncccc2n1CCCN1CCN(c2ccccc2)CC1 ZINC000000016337 135640653 /nfs/dbraw/zinc/64/06/53/135640653.db2.gz SKULVSPFQNYSFX-UHFFFAOYSA-N 0 1 338.411 2.202 1 0 EEAFMN O=C(CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1ccccc1)C2)NC1CC1 ZINC000004908176 210318809 /nfs/dbraw/zinc/31/88/09/210318809.db2.gz KJTLSXGIBHEINN-AYHJJNSGSA-N 0 1 341.455 2.081 1 0 EEAFMN CC[NH+]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C(C)C)c3c2)CC1 ZINC000103282264 219281952 /nfs/dbraw/zinc/28/19/52/219281952.db2.gz HKRIJDLSYNVNIK-UHFFFAOYSA-N 0 1 343.427 2.423 1 0 EEAFMN O=c1cc(OCC[NH2+]CCO)cc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000103290690 219284834 /nfs/dbraw/zinc/28/48/34/219284834.db2.gz ACSSTMARLRNEGD-UHFFFAOYSA-N 0 1 341.363 2.126 1 0 EEAFMN O=c1cc(-c2ccccc2)oc2cc(OCC[NH2+]CCO)cc([O-])c12 ZINC000103290690 219284836 /nfs/dbraw/zinc/28/48/36/219284836.db2.gz ACSSTMARLRNEGD-UHFFFAOYSA-N 0 1 341.363 2.126 1 0 EEAFMN C/C=C1\C[N@@H+]2CC[C@]34C(=O)c5ccccc5N3[C@@H](C(=O)OC)[C@@H]1C[C@@H]24 ZINC000085506202 560074623 /nfs/dbraw/zinc/07/46/23/560074623.db2.gz PPYARVBMTFPVQA-UCMPRTJASA-N 0 1 338.407 2.024 1 0 biogenic,in-vitro EEAFMN COc1ccc2nc([S@@](=O)Cc3nccc(N(C)C)c3F)[nH]c2c1 ZINC000004626773 210234963 /nfs/dbraw/zinc/23/49/63/210234963.db2.gz GAHAXUJHLNBMRS-XMMPIXPASA-N 0 1 348.403 2.479 1 0 EEAFMN CC(C)Cn1c2ccccc2nc1CN1CCN(C)[C@H](CCO)C1 ZINC000036379976 213091990 /nfs/dbraw/zinc/09/19/90/213091990.db2.gz VVMOPJSIDOESHF-MRXNPFEDSA-N 0 1 330.476 2.191 3 0 EEAFMN COCc1ncc(CN2CC[C@@](C)(O)[C@@H](Cc3ccccc3)C2)cn1 ZINC000067742405 215200730 /nfs/dbraw/zinc/20/07/30/215200730.db2.gz OZVDBWXVJKOPFU-AZUAARDMSA-N 0 1 341.455 2.439 1 0 EEAFMN Oc1ccc2c(c1)OC[C@H](N1CCC(O)(c3ccccc3)CC1)[C@@H]2O ZINC000003798484 210075209 /nfs/dbraw/zinc/07/52/09/210075209.db2.gz CUYIBIIXRWZLMQ-PKOBYXMFSA-N 0 1 341.407 2.170 1 0 EEAFMN Cc1cc(C[N@H+]2CC[C@@H](CNC(=O)c3ccc([O-])c(Cl)c3)C2)[nH]n1 ZINC000067642812 524703562 /nfs/dbraw/zinc/70/35/62/524703562.db2.gz BHSDGACRERPWIU-LBPRGKRZSA-N 0 1 348.834 2.329 1 0 EEAFMN CC[NH+]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2)CC1 ZINC000103284753 219282816 /nfs/dbraw/zinc/28/28/16/219282816.db2.gz SAGMQAFQBYWUPS-UHFFFAOYSA-N 0 1 341.411 2.177 1 0 EEAFMN CC1(C)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593597 560065037 /nfs/dbraw/zinc/06/50/37/560065037.db2.gz DLJBZDCGEFOJAQ-CQSZACIVSA-N 0 1 346.379 2.335 1 0 biogenic,in-vitro EEAFMN COc1ccccc1NS(=O)(=O)c1ccc(N2CCNC2=O)cc1 ZINC000073387254 216382501 /nfs/dbraw/zinc/38/25/01/216382501.db2.gz SSVQOJYLVBBGGS-UHFFFAOYSA-N 0 1 347.396 2.026 1 0 EEAFMN