smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCO[C@@H](CC(C)C)c1c(O)c(CC=C(C)C)c(O)c(C(C)=O)c1OC ZINC000095910662 291084414 /nfs/dbraw/zinc/08/44/14/291084414.db2.gz JZJAUZDXYVTXQG-INIZCTEOSA-N 0 1 364.482 4.941 1 0 biogenic,in-vitro FJAFMN CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)cc2)oc1=O ZINC000036124585 205006389 /nfs/dbraw/zinc/00/63/89/205006389.db2.gz PSMFZJGARFLDCA-UHFFFAOYSA-N 0 1 354.427 4.993 1 0 FJAFMN NC(=O)c1nc(-c2cccc(-c3ccccc3C(F)(F)F)c2)c(Cl)[nH]1 ZINC000058583431 205277588 /nfs/dbraw/zinc/27/75/88/205277588.db2.gz KRAVWZLJFNCUEV-UHFFFAOYSA-N 0 1 365.742 4.515 1 0 FJAFMN CCc1ccc2c(ccc(O)c2Cc2c(=O)[nH][nH]c2-c2ccc(C)cc2)c1 ZINC000169311769 206250357 /nfs/dbraw/zinc/25/03/57/206250357.db2.gz VLBFYIDXZARYBY-UHFFFAOYSA-N 0 1 358.441 4.690 1 0 FJAFMN CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccccc4)c3c2)CC1 ZINC000040848974 136120525 /nfs/dbraw/zinc/12/05/25/136120525.db2.gz HNJPBQIQJGUESM-UHFFFAOYSA-N 0 1 371.406 4.672 1 0 FJAFMN CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@H](C)CC)c(O)c12 ZINC000014586022 574413513 /nfs/dbraw/zinc/41/35/13/574413513.db2.gz PQMOXTJVIYEOQL-CYBMUJFWSA-N 0 1 372.461 4.894 1 0 endogenous,in-man FJAFMN COc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1Br ZINC000064585896 212040078 /nfs/dbraw/zinc/04/00/78/212040078.db2.gz MJCWABWVXSCOAC-VURMDHGXSA-N 0 1 355.235 4.589 1 0 FJAFMN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5[nH]nc(C)c5[C@@]4(C)CC[C@@H]32)C1 ZINC000005891673 204229362 /nfs/dbraw/zinc/22/93/62/204229362.db2.gz HIZJMJPAOLQSHZ-ALOMXMGUSA-N 0 1 368.521 4.626 1 0 FJAFMN COc1ccc(C=Cc2nc3ccc(Br)cc3[nH]2)cc1OC ZINC000045321607 205119965 /nfs/dbraw/zinc/11/99/65/205119965.db2.gz UZDJLLPGXBHNLY-XBXARRHUSA-N 0 1 359.223 4.513 1 0 FJAFMN CCOC(=O)C1=C(C)N=C(c2ccc(Cl)cc2)C[C@H]1c1ccccc1 ZINC000169322822 206250745 /nfs/dbraw/zinc/25/07/45/206250745.db2.gz BWRLTXMPYHAFDY-SFHVURJKSA-N 0 1 353.849 4.905 1 0 FJAFMN CCN(CC)c1nccn2c(Nc3ccc(Cl)cc3Cl)nc(C)c12 ZINC000013437342 211034125 /nfs/dbraw/zinc/03/41/25/211034125.db2.gz ARFPVRNQRQPFFW-UHFFFAOYSA-N 0 1 364.280 4.934 1 0 FJAFMN CC=C([NH2+]Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl)c1ccccc1 ZINC000064704911 212042523 /nfs/dbraw/zinc/04/25/23/212042523.db2.gz KWXCRWZWBFVDOG-XNWCZRBMSA-N 0 1 372.639 4.718 1 0 FJAFMN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1C(F)(F)F ZINC000013672634 220082396 /nfs/dbraw/zinc/08/23/96/220082396.db2.gz STCJOUJYTRRLKN-ZLHSVIROSA-N 0 1 362.395 4.704 1 0 FJAFMN C=C1N=C(C)C(C(=O)OC(C)C)[C@H](c2ccc(C)o2)C1C(=O)OC(C)C ZINC000101962609 222286538 /nfs/dbraw/zinc/28/65/38/222286538.db2.gz AWBDPDMZZWXRBX-CQGUWYRNSA-N 0 1 361.438 4.566 1 0 FJAFMN Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Nc2ccncc2)cc1 ZINC000012365484 204454898 /nfs/dbraw/zinc/45/48/98/204454898.db2.gz YQNWOWVFDPJBQU-UHFFFAOYSA-N 0 1 364.453 4.500 1 0 FJAFMN CC(C)N1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1 ZINC000038444291 205039828 /nfs/dbraw/zinc/03/98/28/205039828.db2.gz HMRCFUPGLARKML-UHFFFAOYSA-N 0 1 355.869 4.550 1 0 FJAFMN CCN1CCN(C2=Nc3ccccc3CC=C2c2ccc(Cl)cc2)CC1 ZINC000040503953 205071942 /nfs/dbraw/zinc/07/19/42/205071942.db2.gz UMQIMQWQFGSUNK-UHFFFAOYSA-N 0 1 365.908 4.647 1 0 FJAFMN Cc1cccc(COc2cc(O)c3c(c2)oc(-c2ccccc2)c(O)c3=O)c1 ZINC000064539914 205299937 /nfs/dbraw/zinc/29/99/37/205299937.db2.gz WADKVKPBLNCBLK-UHFFFAOYSA-N 0 1 374.392 4.759 1 0 FJAFMN Cc1cccc(COc2cc(=O)c3c(O)c(O)c(-c4ccccc4)oc-3c2)c1 ZINC000064539914 205299942 /nfs/dbraw/zinc/29/99/42/205299942.db2.gz WADKVKPBLNCBLK-UHFFFAOYSA-N 0 1 374.392 4.759 1 0 FJAFMN Fc1cccc(Cl)c1-c1n[nH]c(-c2ccc(Br)cc2)n1 ZINC000064573254 205300494 /nfs/dbraw/zinc/30/04/94/205300494.db2.gz CAJHTCBKUWXOAU-UHFFFAOYSA-N 0 1 352.594 4.694 1 0 FJAFMN CCN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000019802382 211257797 /nfs/dbraw/zinc/25/77/97/211257797.db2.gz XHQHCGIOFLGRDM-SFHVURJKSA-N 0 1 358.938 4.726 1 0 FJAFMN CCC[C@@H]1CNC(=O)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2 ZINC000014210504 211085270 /nfs/dbraw/zinc/08/52/70/211085270.db2.gz YGXIRUYGAMKSJZ-LJQANCHMSA-N 0 1 372.528 4.613 1 0 FJAFMN O=c1[nH]c2cc(-c3ccco3)ccc2c2[nH]c(-c3ccccc3Cl)nc21 ZINC000096270716 222106747 /nfs/dbraw/zinc/10/67/47/222106747.db2.gz HEDJFFINYDHRNV-UHFFFAOYSA-N 0 1 361.788 4.985 1 0 FJAFMN CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccccc1 ZINC000103255865 222329542 /nfs/dbraw/zinc/32/95/42/222329542.db2.gz DSBJMOYFBOXLHN-UHFFFAOYSA-N 0 1 362.477 4.929 1 0 FJAFMN CN(C)c1cc2nc(C3CCCCC3)[nH]c2cc1NC(=O)c1ccccc1 ZINC000103255865 222329545 /nfs/dbraw/zinc/32/95/45/222329545.db2.gz DSBJMOYFBOXLHN-UHFFFAOYSA-N 0 1 362.477 4.929 1 0 FJAFMN Fc1cc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c(Cl)cc1Cl ZINC000005800988 204226293 /nfs/dbraw/zinc/22/62/93/204226293.db2.gz ATSCONPRNWXNPY-UHFFFAOYSA-N 0 1 351.164 4.918 1 0 FJAFMN O=c1cc(-c2ccccc2Cl)oc2c(Br)ccc(O)c12 ZINC000008680124 204338883 /nfs/dbraw/zinc/33/88/83/204338883.db2.gz GLBBHNYUEXCYJF-UHFFFAOYSA-N 0 1 351.583 4.582 3 0 aggregator FJAFMN O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2nc(C(F)(F)F)[nH]c21 ZINC000045201528 205117602 /nfs/dbraw/zinc/11/76/02/205117602.db2.gz RIOSGCFCCHMISR-UHFFFAOYSA-N 0 1 373.256 4.853 1 0 FJAFMN S=c1[nH]nc(Nc2nc(-c3ccccc3)cs2)n1-c1ccccc1 ZINC000049069068 205169124 /nfs/dbraw/zinc/16/91/24/205169124.db2.gz XIPKDYRLOSOPGO-UHFFFAOYSA-N 0 1 351.460 4.797 1 0 FJAFMN N[C@@H](Cc1ccc(Cl)cc1)c1csc(NC(=O)Nc2ccccc2)n1 ZINC000061903290 205287754 /nfs/dbraw/zinc/28/77/54/205287754.db2.gz SHLFHGPJSLTUOV-HNNXBMFYSA-N 0 1 372.881 4.683 3 0 FJAFMN CC(C)(C)[C@]1(O)CC[C@H]2c3cccc4c3[C@@H](C[N@H+]2C1)c1ccccc1CC4 ZINC000169343283 206252033 /nfs/dbraw/zinc/25/20/33/206252033.db2.gz UAIWUOYHTCHUPM-HWBMXIPRSA-N 0 1 361.529 4.845 1 0 FJAFMN CN1CCN(c2cnc3cccc(-c4ccc5ccccc5c4)c3c2)CC1 ZINC000071317278 136138928 /nfs/dbraw/zinc/13/89/28/136138928.db2.gz BXWKDQODKZWDDN-UHFFFAOYSA-N 0 1 353.469 4.807 1 0 FJAFMN COc1ccc(CN[C@@H](C)c2cc3c(cc2OC)OC(C)(C)C=C3)cc1 ZINC000096932059 222142539 /nfs/dbraw/zinc/14/25/39/222142539.db2.gz GQIDGKAMQAXVJL-HNNXBMFYSA-N 0 1 353.462 4.739 1 0 FJAFMN O=C1CCCC2=Nc3ccnn3[C@H](c3ccc(F)c(C(F)(F)F)c3)C12 ZINC000100914037 222256226 /nfs/dbraw/zinc/25/62/26/222256226.db2.gz TUKJAAGUHIROBA-MRXNPFEDSA-N 0 1 351.303 4.713 1 0 FJAFMN COC[C@@H]1CCCCCc2c(O)c([C@@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100916029 222257003 /nfs/dbraw/zinc/25/70/03/222257003.db2.gz VPXXSTZDNSFSTJ-HKUYNNGSSA-N 0 1 368.473 4.734 1 0 FJAFMN CCOc1cc([C@H]2c3c(C)n[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000101684605 222281058 /nfs/dbraw/zinc/28/10/58/222281058.db2.gz HDWYUWILQCBTCZ-SFHVURJKSA-N 0 1 367.449 4.673 1 0 FJAFMN C[S@](=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1 ZINC000064513992 212038904 /nfs/dbraw/zinc/03/89/04/212038904.db2.gz OGJNEVVUAVJJLL-RUZDIDTESA-N 0 1 350.418 4.773 1 0 FJAFMN Cc1ccc(COc2cc(=O)c3c(O)c(O)c(-c4ccccc4)oc-3c2)cc1 ZINC000064539758 212038453 /nfs/dbraw/zinc/03/84/53/212038453.db2.gz CDPRAJPVFAXKDE-UHFFFAOYSA-N 0 1 374.392 4.759 1 0 FJAFMN Cc1ccc(COc2cc(O)c3c(c2)oc(-c2ccccc2)c(O)c3=O)cc1 ZINC000064539758 212038448 /nfs/dbraw/zinc/03/84/48/212038448.db2.gz CDPRAJPVFAXKDE-UHFFFAOYSA-N 0 1 374.392 4.759 1 0 FJAFMN O=C(c1cc(-c2cc(F)c(Cl)cc2Cl)[nH]n1)N1CCCCCC1 ZINC000064600156 212040348 /nfs/dbraw/zinc/04/03/48/212040348.db2.gz JMFHLDQOISHBPN-UHFFFAOYSA-N 0 1 356.228 4.539 1 0 FJAFMN COc1cccc(-c2cnc(N)c(-c3nc4cc(Cl)c(F)cc4[nH]3)c2)c1 ZINC000038495369 205041294 /nfs/dbraw/zinc/04/12/94/205041294.db2.gz TWWBQGYWZTWEHB-UHFFFAOYSA-N 0 1 368.799 4.675 1 0 FJAFMN FC(F)(F)c1ccc2nc(COc3cc4c(cc3Cl)OCO4)[nH]c2c1 ZINC000040894496 205083861 /nfs/dbraw/zinc/08/38/61/205083861.db2.gz HBQUWDCRWKPTLX-UHFFFAOYSA-N 0 1 370.714 4.543 1 0 FJAFMN Cc1ccccc1COc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O ZINC000064540827 205300284 /nfs/dbraw/zinc/30/02/84/205300284.db2.gz PGXOLPWVMKRFDJ-UHFFFAOYSA-N 0 1 374.392 4.759 1 0 FJAFMN Cc1c(-c2ccccc2)c2cc(Cl)ccc2nc1N1CCN(C)CC1 ZINC000001623109 132382281 /nfs/dbraw/zinc/38/22/81/132382281.db2.gz NZQWFHXJDJCBPA-UHFFFAOYSA-N 0 1 351.881 4.615 1 0 FJAFMN O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1-c1ccc(Cl)cc1 ZINC000095554658 221959479 /nfs/dbraw/zinc/95/94/79/221959479.db2.gz BBXZKJXDOOJLCF-UHFFFAOYSA-N 0 1 369.635 4.705 1 0 FJAFMN Cc1cccc(-c2[nH]c(-c3ccc([S@](C)=O)cc3)nc2-c2ccncc2)c1 ZINC000096923864 222139902 /nfs/dbraw/zinc/13/99/02/222139902.db2.gz MQMPXSFPENXIAB-HHHXNRCGSA-N 0 1 373.481 4.852 1 0 FJAFMN CCCc1ccc2c(c1)CC=C(c1ccccc1)C(N1CCN(C)CC1)=N2 ZINC000102116007 222289154 /nfs/dbraw/zinc/28/91/54/222289154.db2.gz NNUXVQJBURIDOK-UHFFFAOYSA-N 0 1 359.517 4.556 1 0 FJAFMN CC(C)Oc1cc(F)ccc1-c1cc(C(=O)Nc2cccc(Cl)c2)[nH]n1 ZINC000061926118 212028622 /nfs/dbraw/zinc/02/86/22/212028622.db2.gz ZBJWNEADFWWQAB-UHFFFAOYSA-N 0 1 373.815 4.909 3 0 FJAFMN CCCN1CCN(C2=Nc3cc(Cl)ccc3N(C)c3cscc32)CC1 ZINC000169325774 206250755 /nfs/dbraw/zinc/25/07/55/206250755.db2.gz WJQRFSGEUIIICW-UHFFFAOYSA-N 0 1 374.941 4.589 1 0 FJAFMN CCCCN1N=C2/C(=C/c3ccccc3)CN(C)C[C@@H]2[C@@H]1c1ccccc1 ZINC000169328998 206252711 /nfs/dbraw/zinc/25/27/11/206252711.db2.gz ZAQZOHNCTFTXGU-FPRUBCACSA-N 0 1 359.517 4.845 1 0 FJAFMN COc1ccc(OCC2=N[C@H](c3ccccc3)c3ccccc3CN2C)cc1 ZINC000013600235 211042197 /nfs/dbraw/zinc/04/21/97/211042197.db2.gz LZJXEVKNPXCUIU-XMMPIXPASA-N 0 1 372.468 4.708 1 0 FJAFMN CCN1CCN(c2cc3[nH]c(SC(C)(C)C)nc3cc2Cl)[C@H](C)C1 ZINC000040878942 136120552 /nfs/dbraw/zinc/12/05/52/136120552.db2.gz NDISOCGETLUCIC-GFCCVEGCSA-N 0 1 366.962 4.637 1 0 FJAFMN CCN1CCN(c2cc3nc(SC(C)(C)C)[nH]c3cc2Cl)[C@H](C)C1 ZINC000040878942 136120553 /nfs/dbraw/zinc/12/05/53/136120553.db2.gz NDISOCGETLUCIC-GFCCVEGCSA-N 0 1 366.962 4.637 1 0 FJAFMN O=c1nc(C[NH+]2CCCCC2)[n-]c2cc(-c3c[nH]c4ccccc34)sc21 ZINC000096909541 222137944 /nfs/dbraw/zinc/13/79/44/222137944.db2.gz MQMBAYUVPRKSAJ-UHFFFAOYSA-N 0 1 364.474 4.531 1 0 FJAFMN Cc1cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc(C)c1O ZINC000006521963 204252665 /nfs/dbraw/zinc/25/26/65/204252665.db2.gz AGGZKTQUDDBSTB-UHFFFAOYSA-N 0 1 354.427 4.627 1 0 FJAFMN COC(=O)c1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 ZINC000008536350 204333353 /nfs/dbraw/zinc/33/33/53/204333353.db2.gz GUZODAKISVJZOY-UHFFFAOYSA-N 0 1 373.387 4.731 1 0 FJAFMN Cc1c2[nH]c([C@@H]3COc4ccccc4O3)nc2cc(-c2ccncc2)c1C ZINC000049070392 205168206 /nfs/dbraw/zinc/16/82/06/205168206.db2.gz ADDUZZHCDWVPIF-FQEVSTJZSA-N 0 1 357.413 4.754 1 0 FJAFMN Clc1ccc2[nH]ncc2c1Nc1c2ccncc2oc1-c1ncccn1 ZINC000066079412 205362448 /nfs/dbraw/zinc/36/24/48/205362448.db2.gz FAUZZPJXUHUCDB-UHFFFAOYSA-N 0 1 362.780 4.558 1 0 FJAFMN c1ccc(CN2CCc3c(ccnc3Nc3ccc4ncccc4c3)C2)cc1 ZINC000143691041 206138167 /nfs/dbraw/zinc/13/81/67/206138167.db2.gz KXNYOWOFBIQOKU-UHFFFAOYSA-N 0 1 366.468 4.932 1 0 FJAFMN Cc1c(Sc2ccc(Cl)c(Cl)c2)ccc2nc(N)nc(N)c12 ZINC000169337660 206252512 /nfs/dbraw/zinc/25/25/12/206252512.db2.gz FNNGUKSZIXNARY-UHFFFAOYSA-N 0 1 351.262 4.561 1 0 FJAFMN CCC[C@H]1CNC(=O)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2 ZINC000013982676 211064920 /nfs/dbraw/zinc/06/49/20/211064920.db2.gz YGXIRUYGAMKSJZ-IBGZPJMESA-N 0 1 372.528 4.613 1 0 FJAFMN CC=C([NH2+]Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl)c1ccccc1 ZINC000070462935 221332725 /nfs/dbraw/zinc/33/27/25/221332725.db2.gz KWXCRWZWBFVDOG-MBXJOHMKSA-N 0 1 372.639 4.718 1 0 FJAFMN FC(F)(F)c1ccc(Cn2c3ccccc3nc2CN2CCCC2)cc1 ZINC000096285118 222111425 /nfs/dbraw/zinc/11/14/25/222111425.db2.gz LFVMOHJIGYWNQP-UHFFFAOYSA-N 0 1 359.395 4.699 1 0 FJAFMN C=C1N=C(C)C(C(=O)OC(C)C)[C@@H](c2cccs2)C1C(=O)OC(C)C ZINC000101637176 222279309 /nfs/dbraw/zinc/27/93/09/222279309.db2.gz IPXBIJBWBKOEEQ-XMGGNUPJSA-N 0 1 363.479 4.726 1 0 FJAFMN C=C1N=C(C)C(C(=O)OC(C)C)[C@H](c2cccs2)C1C(=O)OC(C)C ZINC000000852209 219331309 /nfs/dbraw/zinc/33/13/09/219331309.db2.gz IPXBIJBWBKOEEQ-PQMNFKMDSA-N 0 1 363.479 4.726 1 0 FJAFMN CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1cccs1 ZINC000103255800 209251294 /nfs/dbraw/zinc/25/12/94/209251294.db2.gz WSDAIHXSQVCBTQ-UHFFFAOYSA-N 0 1 368.506 4.990 1 0 FJAFMN CN(C)c1cc2nc(C3CCCCC3)[nH]c2cc1NC(=O)c1cccs1 ZINC000103255800 209251297 /nfs/dbraw/zinc/25/12/97/209251297.db2.gz WSDAIHXSQVCBTQ-UHFFFAOYSA-N 0 1 368.506 4.990 1 0 FJAFMN Cc1ccc2c(c1)c(/C=C1/[C@H](O)C3CCN1CC3)cn2Cc1cccc(C)c1 ZINC000102429974 209236368 /nfs/dbraw/zinc/23/63/68/209236368.db2.gz FHNBDDZCOVNESU-RVEICJNFSA-N 0 1 372.512 4.734 1 0 FJAFMN Cc1cccc(Cl)c1Nc1nc2ccc(N(C)C)cc2n2cncc12 ZINC000013860316 220098664 /nfs/dbraw/zinc/09/86/64/220098664.db2.gz UOEVKFRUNHRBHM-UHFFFAOYSA-N 0 1 351.841 4.654 1 0 FJAFMN CC(C)c1ccc(S(=O)(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1 ZINC000006738182 207158943 /nfs/dbraw/zinc/15/89/43/207158943.db2.gz RSZAZSROLYSFPB-UHFFFAOYSA-N 0 1 361.850 4.550 1 0 FJAFMN Cc1cccc(-c2[nH]c(-c3ccc([S@@](C)=O)cc3)nc2-c2ccncc2)c1 ZINC000096923865 222140235 /nfs/dbraw/zinc/14/02/35/222140235.db2.gz MQMPXSFPENXIAB-MHZLTWQESA-N 0 1 373.481 4.852 1 0 FJAFMN O=C(NCc1cccc(Cl)c1)c1nc2cccc(-c3ccccc3)c2[nH]1 ZINC000103268337 222330136 /nfs/dbraw/zinc/33/01/36/222330136.db2.gz MOSIJYALUGKDKL-UHFFFAOYSA-N 0 1 361.832 4.813 1 0 FJAFMN Cc1ccc(-c2ccc3c(c2)CCC2=NN(c4ccccn4)C(=O)C23)cc1 ZINC000101463433 209226845 /nfs/dbraw/zinc/22/68/45/209226845.db2.gz ANHBIBWDALEJQP-UHFFFAOYSA-N 0 1 353.425 4.714 1 0 FJAFMN CC(=O)Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1 ZINC000013560451 220074581 /nfs/dbraw/zinc/07/45/81/220074581.db2.gz RCOPFJSNIYGOMZ-UHFFFAOYSA-N 0 1 357.413 4.904 1 0 FJAFMN CCN1CCN(C2=Nc3ccccc3CC=C2c2ccccc2Cl)CC1 ZINC000040800954 208270338 /nfs/dbraw/zinc/27/03/38/208270338.db2.gz OBVKBRRTRUDWKS-UHFFFAOYSA-N 0 1 365.908 4.647 1 0 FJAFMN CC(C)c1ccc2c(c1)CC=C(c1ccccc1)C(N1CCN(C)CC1)=N2 ZINC000101167560 222265088 /nfs/dbraw/zinc/26/50/88/222265088.db2.gz GVJICTNRRRAALR-UHFFFAOYSA-N 0 1 359.517 4.727 1 0 FJAFMN CCCCNC(=O)Nc1cc2[nH]c(C3CCCCC3)nc2cc1N(C)C ZINC000103255891 222329448 /nfs/dbraw/zinc/32/94/48/222329448.db2.gz VNELZEYHXYUYCI-UHFFFAOYSA-N 0 1 357.502 4.598 1 0 FJAFMN CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12 ZINC000014586020 574413488 /nfs/dbraw/zinc/41/34/88/574413488.db2.gz PQMOXTJVIYEOQL-ZDUSSCGKSA-N 0 1 372.461 4.894 1 0 endogenous,in-man FJAFMN Cc1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2c1 ZINC000103185621 209247309 /nfs/dbraw/zinc/24/73/09/209247309.db2.gz ANLRWQCIMQYDIX-UHFFFAOYSA-N 0 1 356.838 4.867 1 0 FJAFMN COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cncn32)c1OC ZINC000013441528 220066851 /nfs/dbraw/zinc/06/68/51/220066851.db2.gz RCNSCNAAOXUJHV-UHFFFAOYSA-N 0 1 368.824 4.605 1 0 FJAFMN Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3O)nc(N)c12 ZINC000013835478 220096999 /nfs/dbraw/zinc/09/69/99/220096999.db2.gz UCHXFQZMOVKNLR-OAHLLOKOSA-N 0 1 358.445 4.612 1 0 FJAFMN OC1(c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CCCCCC1 ZINC000008536518 207236787 /nfs/dbraw/zinc/23/67/87/207236787.db2.gz FQCVRQANGXISJZ-UHFFFAOYSA-N 0 1 351.425 4.820 1 0 FJAFMN C[N@H+]1Cc2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2C(C)(C)C1 ZINC000045228888 208326823 /nfs/dbraw/zinc/32/68/23/208326823.db2.gz FGGMVOKVRSOIMA-DHZHZOJOSA-N 0 1 354.881 4.715 1 0 FJAFMN COc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1Br ZINC000045194269 208327215 /nfs/dbraw/zinc/32/72/15/208327215.db2.gz MJCWABWVXSCOAC-SOFGYWHQSA-N 0 1 355.235 4.589 1 0 FJAFMN CCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000053059660 221042059 /nfs/dbraw/zinc/04/20/59/221042059.db2.gz GBUCMOFKIFALMI-BETUJISGSA-N 0 1 372.513 4.609 1 0 FJAFMN CCOc1ccc(Cl)cc1-c1cc(C(=O)Nc2ccc(F)cc2)[nH]n1 ZINC000061927212 221136828 /nfs/dbraw/zinc/13/68/28/221136828.db2.gz PDJPDQNQAWPBCI-UHFFFAOYSA-N 0 1 359.788 4.520 3 0 FJAFMN O=S(=O)(Cc1ccccc1)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 ZINC000096915280 222139055 /nfs/dbraw/zinc/13/90/55/222139055.db2.gz AUKNVPHZNSOHJW-UHFFFAOYSA-N 0 1 374.465 4.718 1 0 FJAFMN Cc1n[nH]c2c1[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000101892749 222285875 /nfs/dbraw/zinc/28/58/75/222285875.db2.gz HHGMTFASOODZSZ-SFHVURJKSA-N 0 1 350.466 4.634 1 0 FJAFMN O=C1NN=C2C=C(c3ccc(Cl)cc3)C[C@H](c3cccc(Cl)c3)[C@H]12 ZINC000102938138 222315078 /nfs/dbraw/zinc/31/50/78/222315078.db2.gz NEFBVFIRHDIGMR-AEFFLSMTSA-N 0 1 357.240 4.666 1 0 FJAFMN Cc1ccc2nc(C(=Cc3ccccc3)NC(=O)c3ccccc3)[nH]c2c1 ZINC000103173090 209246308 /nfs/dbraw/zinc/24/63/08/209246308.db2.gz IWQKTMFJOWLDEP-RCCKNPSSSA-N 0 1 353.425 4.799 1 0 FJAFMN Cc1ccc2c(c1)c(/C=C1/[C@@H](O)C3CCN1CC3)cn2Cc1cccc(C)c1 ZINC000102429978 209235697 /nfs/dbraw/zinc/23/56/97/209235697.db2.gz FHNBDDZCOVNESU-KXERKJKRSA-N 0 1 372.512 4.734 1 0 FJAFMN CN1CCc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1 ZINC000045319314 208328806 /nfs/dbraw/zinc/32/88/06/208328806.db2.gz KXQOQYVYXBOPLS-UHFFFAOYSA-N 0 1 350.249 4.625 1 0 FJAFMN CC(C)(C)[C@H](Oc1cccc2nc(N)nc(N)c21)c1ccc(Cl)cc1 ZINC000028971989 220590366 /nfs/dbraw/zinc/59/03/66/220590366.db2.gz MDGMYIGNKOEWMA-MRXNPFEDSA-N 0 1 356.857 4.614 1 0 FJAFMN N[C@H](Cc1ccc(Cl)cc1)c1csc(NC(=O)Nc2ccccc2)n1 ZINC000061903289 221135956 /nfs/dbraw/zinc/13/59/56/221135956.db2.gz SHLFHGPJSLTUOV-OAHLLOKOSA-N 0 1 372.881 4.683 3 0 FJAFMN Clc1ccccc1Nc1nc2c(-c3nc[nH]n3)cccc2n2cccc12 ZINC000068248135 221314268 /nfs/dbraw/zinc/31/42/68/221314268.db2.gz NEJSXCPIDIEJKT-UHFFFAOYSA-N 0 1 360.808 4.670 1 0 FJAFMN O=C(Nc1ccccc1)c1cccc(NC(=O)c2cc(Cl)ccc2O)c1 ZINC000095594099 209083133 /nfs/dbraw/zinc/08/31/33/209083133.db2.gz DKLBMNYPWTZNSV-UHFFFAOYSA-N 0 1 366.804 4.550 1 0 FJAFMN CCCNC(=O)Nc1cc2[nH]c(C3CCCCC3)nc2cc1N(CC)CC ZINC000103255880 209250599 /nfs/dbraw/zinc/25/05/99/209250599.db2.gz CTBUVSYRABSUCB-UHFFFAOYSA-N 0 1 371.529 4.988 1 0 FJAFMN CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)NCCC3 ZINC000103261369 209250490 /nfs/dbraw/zinc/25/04/90/209250490.db2.gz KBNHGKIAHMMUCH-UHFFFAOYSA-N 0 1 365.864 4.663 1 0 FJAFMN CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1 ZINC000103172018 209247112 /nfs/dbraw/zinc/24/71/12/209247112.db2.gz VTDFZODTERQBTH-UHFFFAOYSA-N 0 1 374.465 4.814 1 0 FJAFMN Cc1n[nH]c2c1[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000101892742 209231140 /nfs/dbraw/zinc/23/11/40/209231140.db2.gz HHGMTFASOODZSZ-GOSISDBHSA-N 0 1 350.466 4.634 1 0 FJAFMN COc1ccc(/C=C2/c3ccccc3C(CCN3CCOCC3)=C2C)cc1 ZINC000100903074 209219031 /nfs/dbraw/zinc/21/90/31/209219031.db2.gz RRIVHTQLWXZTQY-JJIBRWJFSA-N 0 1 361.485 4.745 1 0 FJAFMN CCOC(=O)C1=C(C)Nc2ccnn2[C@@H]1c1cccc(Cl)c1Cl ZINC000100859576 209218795 /nfs/dbraw/zinc/21/87/95/209218795.db2.gz YKLHHAHOSWUXGN-NWCRWOLESA-N 0 1 352.221 4.691 1 0 FJAFMN CC(=O)c1ccc2c(c1)c1c(ccc3c1CCC3=O)n2CC[C@H]1CCC[N@@H+]1C ZINC000096935368 209162726 /nfs/dbraw/zinc/16/27/26/209162726.db2.gz HCMMBTOYIMVPBJ-QGZVFWFLSA-N 0 1 374.484 4.610 1 0 FJAFMN COc1ccc(OCC2=N[C@@H](c3ccccc3)c3ccccc3CN2C)cc1 ZINC000013600233 220078464 /nfs/dbraw/zinc/07/84/64/220078464.db2.gz LZJXEVKNPXCUIU-DEOSSOPVSA-N 0 1 372.468 4.708 1 0 FJAFMN CCC(C)(C)[C@@H]1CCc2n[nH]c(C(=O)NCc3ccc(Cl)cc3)c2C1 ZINC000036387424 208162006 /nfs/dbraw/zinc/16/20/06/208162006.db2.gz YCQCYEURLYELKK-CQSZACIVSA-N 0 1 359.901 4.534 3 0 FJAFMN Cc1nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)nc3C)cc2[nH]1 ZINC000040405816 208252907 /nfs/dbraw/zinc/25/29/07/208252907.db2.gz XICFBHNSJRGZGR-UHFFFAOYSA-N 0 1 360.392 4.633 1 0 FJAFMN O=C(Nc1ccccc1)c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1 ZINC000095593992 209083994 /nfs/dbraw/zinc/08/39/94/209083994.db2.gz GTYQKEDFXWOYQM-UHFFFAOYSA-N 0 1 366.804 4.550 1 0 FJAFMN CCCc1ccc2c(c1)CC=C(c1ccccc1)C(N1CCN(CC)CC1)=N2 ZINC000100764016 222251712 /nfs/dbraw/zinc/25/17/12/222251712.db2.gz AOCFSQZCKHYCDU-UHFFFAOYSA-N 0 1 373.544 4.946 1 0 FJAFMN COC[C@H]1CCCCCc2c(O)c([C@@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100916031 222256747 /nfs/dbraw/zinc/25/67/47/222256747.db2.gz VPXXSTZDNSFSTJ-MJGOQNOKSA-N 0 1 368.473 4.734 1 0 FJAFMN O=C1NN=C2C=C(c3ccc(Cl)cc3)C[C@H](c3cccc(Cl)c3)[C@@H]12 ZINC000102938145 222315006 /nfs/dbraw/zinc/31/50/06/222315006.db2.gz NEFBVFIRHDIGMR-SJLPKXTDSA-N 0 1 357.240 4.666 1 0 FJAFMN O=C1NN=C2C=C(c3ccc(Cl)cc3)C[C@@H](c3cccc(Cl)c3)[C@H]12 ZINC000102938135 222315393 /nfs/dbraw/zinc/31/53/93/222315393.db2.gz NEFBVFIRHDIGMR-WMZOPIPTSA-N 0 1 357.240 4.666 1 0 FJAFMN c1ccc(CN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1 ZINC000143318713 209380047 /nfs/dbraw/zinc/38/00/47/209380047.db2.gz WVIVDSQVVHCZNX-UHFFFAOYSA-N 0 1 366.468 4.932 1 0 FJAFMN c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1-c1ccncc1 ZINC000103245993 209249768 /nfs/dbraw/zinc/24/97/68/209249768.db2.gz ZNDBGOQQHAKYTD-UHFFFAOYSA-N 0 1 352.397 4.548 1 0 FJAFMN Nc1c(-c2nc3ccccc3[nH]2)cc(-c2ccccc2)n1-c1ccncc1 ZINC000101597476 209227152 /nfs/dbraw/zinc/22/71/52/209227152.db2.gz JDJRWUTUZSNGRL-UHFFFAOYSA-N 0 1 351.413 4.665 1 0 FJAFMN Cc1nc2c3ccccc3oc2c(SCc2nc3ccc(F)cc3[nH]2)n1 ZINC000036380927 208159825 /nfs/dbraw/zinc/15/98/25/208159825.db2.gz NGJLWSLHILEWGD-UHFFFAOYSA-N 0 1 364.405 4.992 3 0 FJAFMN O=S(=O)(Oc1cccc2ccccc21)c1ccc2nc3cc[nH]cc-3c2c1 ZINC000040896531 208274099 /nfs/dbraw/zinc/27/40/99/208274099.db2.gz ODXSPKNVLJCYLA-UHFFFAOYSA-N 0 1 374.421 4.637 1 0 FJAFMN CS(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl ZINC000095584809 221964881 /nfs/dbraw/zinc/96/48/81/221964881.db2.gz GGXHJZXEWYFVKH-UHFFFAOYSA-N 0 1 366.653 4.811 1 0 FJAFMN CCOC(=O)C1=C(C)Nc2ccnn2[C@H]1c1cccc(Cl)c1Cl ZINC000100859573 222255523 /nfs/dbraw/zinc/25/55/23/222255523.db2.gz YKLHHAHOSWUXGN-WSTOHFRZSA-N 0 1 352.221 4.691 1 0 FJAFMN O=C1CCCC2=Nc3ccnn3[C@@H](c3ccc(F)c(C(F)(F)F)c3)C12 ZINC000100914040 222256301 /nfs/dbraw/zinc/25/63/01/222256301.db2.gz TUKJAAGUHIROBA-INIZCTEOSA-N 0 1 351.303 4.713 1 0 FJAFMN COC[C@H]1CCCCCc2c(O)c([C@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100916034 222256944 /nfs/dbraw/zinc/25/69/44/222256944.db2.gz VPXXSTZDNSFSTJ-IEBWSBKVSA-N 0 1 368.473 4.734 1 0 FJAFMN CCc1ccc2c(c1)CC=C(c1ccccc1)C(N1CCN(CC)CC1)=N2 ZINC000101761057 222282985 /nfs/dbraw/zinc/28/29/85/222282985.db2.gz OODKZSFMFWCVQT-UHFFFAOYSA-N 0 1 359.517 4.556 1 0 FJAFMN O=C(Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1)C1CC1 ZINC000096928353 209162785 /nfs/dbraw/zinc/16/27/85/209162785.db2.gz LFHASYXCOWGFRI-UHFFFAOYSA-N 0 1 352.482 4.559 1 0 FJAFMN O=C(Nc1cc2[nH]c(C3CCCCC3)nc2cc1N1CCCC1)C1CC1 ZINC000096928353 209162789 /nfs/dbraw/zinc/16/27/89/209162789.db2.gz LFHASYXCOWGFRI-UHFFFAOYSA-N 0 1 352.482 4.559 1 0 FJAFMN O=c1[nH]c2cc(-c3ccncc3)ccc2c2[nH]c(-c3ccccc3Cl)nc21 ZINC000096270714 209148396 /nfs/dbraw/zinc/14/83/96/209148396.db2.gz FUSNGHKYBLQGJW-UHFFFAOYSA-N 0 1 372.815 4.787 1 0 FJAFMN CCN1CCN(C2=Nc3ccc(Cl)cc3CC=C2c2ccccc2)CC1 ZINC000040641012 208260686 /nfs/dbraw/zinc/26/06/86/208260686.db2.gz DIYGMMSJHYNZKY-UHFFFAOYSA-N 0 1 365.908 4.647 1 0 FJAFMN O=C1NN=C2C=C(c3ccc(Cl)cc3)C[C@@H](c3cccc(Cl)c3)[C@@H]12 ZINC000102938141 222315513 /nfs/dbraw/zinc/31/55/13/222315513.db2.gz NEFBVFIRHDIGMR-FUHWJXTLSA-N 0 1 357.240 4.666 1 0 FJAFMN Cc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c32)c1 ZINC000003815194 581092184 /nfs/dbraw/zinc/09/21/84/581092184.db2.gz PLZVTPONFFMTDM-UHFFFAOYSA-N 0 1 350.813 4.802 1 0 FJAFMN CCC(=O)Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F ZINC000013489784 220070223 /nfs/dbraw/zinc/07/02/23/220070223.db2.gz NTSVSXZWCKTFAR-UHFFFAOYSA-N 0 1 365.273 4.501 1 0 FJAFMN Cc1cc2c(cc1N)N(c1ccccc1C)[C@H]1C=C(N(C)C)C(C)=CC1=N2 ZINC000100763111 132233179 /nfs/dbraw/zinc/23/31/79/132233179.db2.gz GRONHHASLLGOHW-QHCPKHFHSA-N 0 1 358.489 4.884 1 0 FJAFMN Cc1cc2c(cc1N)N(c1ccccc1C)[C@@H]1C=C(N(C)C)C(C)=CC1=N2 ZINC000100763112 132233223 /nfs/dbraw/zinc/23/32/23/132233223.db2.gz GRONHHASLLGOHW-HSZRJFAPSA-N 0 1 358.489 4.884 1 0 FJAFMN C=C1N=C(C)C(C(=O)OC(C)C)[C@@H](c2ccc(C)o2)C1C(=O)OC(C)C ZINC000101962607 222287027 /nfs/dbraw/zinc/28/70/27/222287027.db2.gz AWBDPDMZZWXRBX-BDBAMQCISA-N 0 1 361.438 4.566 1 0 FJAFMN