smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CC[N@@H+](C)C1CCN([C@@H](C(=O)[O-])c2ccc(F)c(Cl)c2)CC1 ZINC000095381234 728480642 /nfs/dbraw/zinc/48/06/42/728480642.db2.gz YXONXQAKHFWERE-QGZVFWFLSA-N 0 1 371.884 2.563 1 0 FFAFMN COc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1 ZINC000095571729 205788426 /nfs/dbraw/zinc/78/84/26/205788426.db2.gz IKXYPVOSZVQOPI-VQTJNVASSA-N 0 1 351.450 2.526 1 0 FFAFMN Nc1ccccc1NC(=O)c1ccc(N2CCN3CCCC[C@@H]3C2)nc1 ZINC000028824518 136153483 /nfs/dbraw/zinc/15/34/83/136153483.db2.gz AHCWVEIHIWKIES-MRXNPFEDSA-N 0 1 351.454 2.591 1 0 FFAFMN C/C=C(/C)C(=O)OCc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3 ZINC000033832093 291055480 /nfs/dbraw/zinc/05/54/80/291055480.db2.gz PWBQERDUTAUICC-AVFOEOQDSA-N 0 1 374.389 2.582 1 0 biogenic,in-vitro FFAFMN CCOc1ccc(CCCC(=O)N2CCC(c3nn[nH]n3)CC2)cc1C ZINC000055243543 205211107 /nfs/dbraw/zinc/21/11/07/205211107.db2.gz NGOGXGHYJMEMFQ-UHFFFAOYSA-N 0 1 357.458 2.636 1 0 FFAFMN C[C@@H](Cn1c2cccnc2oc1=O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000028264659 132377949 /nfs/dbraw/zinc/37/79/49/132377949.db2.gz XCZBNGUIOWXWTF-OAHLLOKOSA-N 0 1 370.428 2.587 1 0 FFAFMN CC(C)Oc1cccc(C=C2SC(=O)[N-]C2=O)c1N1CCC[C@@H]([NH3+])C1 ZINC000084670254 535029112 /nfs/dbraw/zinc/02/91/12/535029112.db2.gz ULMRMVZQMKZWKJ-MLJKTZRHSA-N 0 1 361.467 2.725 1 0 in-vitro FFAFMN COc1cc(CCC[C@@H]2CCc3nc(N)nc(N)c32)cc(OC)c1OC ZINC000005888655 204229790 /nfs/dbraw/zinc/22/97/90/204229790.db2.gz KMGSMVQZXMWFBL-GFCCVEGCSA-N 0 1 358.442 2.720 1 0 FFAFMN Cc1cccc(C(=O)NN2CCN(CCc3c[nH]c4ccccc34)CC2)c1 ZINC000039219485 205045151 /nfs/dbraw/zinc/04/51/51/205045151.db2.gz CWHZIJFVOXLKTJ-UHFFFAOYSA-N 0 1 362.477 2.981 1 0 FFAFMN CC[C@@H]1C[N@H+]2CC[C@]34c5ccccc5-n5c3c(cc(C(=O)[O-])c5=O)[C@H]1C[C@H]24 ZINC000049111902 205170731 /nfs/dbraw/zinc/17/07/31/205170731.db2.gz GLLCWAAMMJOGIH-VXRMTAITSA-N 0 1 362.429 2.737 1 0 FFAFMN COc1ccccc1N1CCN(CCc2ccc3[nH]c(=O)sc3c2)CC1 ZINC000000604740 524554398 /nfs/dbraw/zinc/55/43/98/524554398.db2.gz WLRGRIASWLNOKV-UHFFFAOYSA-N 0 1 369.490 2.963 1 0 FFAFMN Nc1ncnc2c1c(-c1ccc(Cl)c([O-])c1)nn2CC[C@H]1CCC[NH2+]C1 ZINC000008581947 204335045 /nfs/dbraw/zinc/33/50/45/204335045.db2.gz TXZDVQGUIJKUMP-LLVKDONJSA-N 0 1 372.860 2.824 1 0 FFAFMN Cc1[nH]c2ccccc2c1CCN1CCN(NC(=O)c2ccccc2)CC1 ZINC000039219496 205044068 /nfs/dbraw/zinc/04/40/68/205044068.db2.gz NOIYBDVJLSYTJB-UHFFFAOYSA-N 0 1 362.477 2.981 1 0 FFAFMN CCCC[N@@H+](CC)CC(=O)N1CCCc2c3cc(O)ccc3oc(=O)c21 ZINC000002497648 132383574 /nfs/dbraw/zinc/38/35/74/132383574.db2.gz QKDPJAWNPPAUAP-UHFFFAOYSA-N 0 1 358.438 2.900 1 0 FFAFMN CN1CCN(c2ccc(-c3cnc(N)nc3-c3ccccc3O)cc2)CC1 ZINC000071296615 136138858 /nfs/dbraw/zinc/13/88/58/136138858.db2.gz SSGOXZZURAYZGL-UHFFFAOYSA-N 0 1 361.449 2.850 1 0 FFAFMN COc1cc(O)c2c(c1)oc(-c1cc(OC)c(OC)cc1O)c(OC)c2=O ZINC000014436490 560221384 /nfs/dbraw/zinc/22/13/84/560221384.db2.gz GNJVUACZJGJODM-UHFFFAOYSA-N 0 1 374.345 2.906 1 0 biogenic,in-vitro FFAFMN Cc1cc(=O)c2c(O)c3c(c(C[C@@H](O)C(C)(C)O)c2o1)OC(C)(C)C=C3 ZINC000006069569 204236443 /nfs/dbraw/zinc/23/64/43/204236443.db2.gz RYQFQWNLOIXOQQ-CQSZACIVSA-N 0 1 360.406 2.666 1 0 FFAFMN CCNC(=O)[C@@H]1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O ZINC000036520240 205015855 /nfs/dbraw/zinc/01/58/55/205015855.db2.gz QITRQXXSCAOQLZ-INIZCTEOSA-N 0 1 360.797 2.584 1 0 FFAFMN CC(C)CCC[C@]1(C)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593589 291057365 /nfs/dbraw/zinc/05/73/65/291057365.db2.gz GCJJPODJRMDCOL-XLIONFOSSA-N 0 1 362.422 2.872 1 0 biogenic,in-vitro FFAFMN COC(=O)[C@@]12C[C@@H](O)CC[C@@H]1CN1CCc3c4ccccc4[nH]c3[C@@H]1C2 ZINC000033829907 291060666 /nfs/dbraw/zinc/06/06/66/291060666.db2.gz DJYUVQHOELNJST-VOJYLLLMSA-N 0 1 354.450 2.791 1 0 biogenic,in-vitro FFAFMN C[C@@]1(O)C[C@]23CC(=O)[C@@H]4[C@]56CCC[C@@]4(C)[C@H]4OCCN4[C@@H]5[C@H]2C[C@H]1C[C@H]36 ZINC000095918718 291063373 /nfs/dbraw/zinc/06/33/73/291063373.db2.gz ADWWSTLDHHDKTM-DYGTYFQGSA-N 0 1 357.494 2.590 1 0 biogenic,in-vitro FFAFMN COc1ccc(NS(=O)(=O)c2csc(C(=O)N3CCCC3)c2)cc1 ZINC000006887836 204279761 /nfs/dbraw/zinc/27/97/61/204279761.db2.gz WLPYAXWQYOGVPV-UHFFFAOYSA-N 0 1 366.464 2.794 3 0 FFAFMN C[C@@H]1C[C@@H](O)C/C=C\CCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000043067142 205098840 /nfs/dbraw/zinc/09/88/40/205098840.db2.gz NWNWWZXMRPIFBT-UZAOFVRNSA-N 0 1 368.813 2.899 1 0 FFAFMN O=C(NC1CCCCC1)[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O ZINC000045245952 205118693 /nfs/dbraw/zinc/11/86/93/205118693.db2.gz UAYPYQFHJWZHQA-CQSZACIVSA-N 0 1 366.845 2.805 1 0 FFAFMN O=C1c2ccccc2CCCN1CCCN1CCN(c2ccccn2)CC1 ZINC000040917729 136120512 /nfs/dbraw/zinc/12/05/12/136120512.db2.gz MWUMXOQHNPRQCI-UHFFFAOYSA-N 0 1 364.493 2.682 1 0 FFAFMN NC(=O)[C@H](N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 ZINC000029127731 204895957 /nfs/dbraw/zinc/89/59/57/204895957.db2.gz LQRQDIIPLDMQEU-QGZVFWFLSA-N 0 1 366.446 2.735 1 0 FFAFMN O=C(c1ccccn1)N1CCC[C@H](N2CCN(c3ccccc3)CC2)C1 ZINC000061969200 136132688 /nfs/dbraw/zinc/13/26/88/136132688.db2.gz UQBUXXIHBYSWHP-IBGZPJMESA-N 0 1 350.466 2.508 3 0 FFAFMN COc1c(O)cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc12 ZINC000014437090 291061290 /nfs/dbraw/zinc/06/12/90/291061290.db2.gz WGJDKSZLQCVWMG-UHFFFAOYSA-N 0 1 358.302 2.617 1 0 biogenic,in-vitro FFAFMN COc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1 ZINC000028522582 207964159 /nfs/dbraw/zinc/96/41/59/207964159.db2.gz XOCXGISRYQTMMC-WOJBJXKFSA-N 0 1 366.465 2.917 1 0 FFAFMN COc1ccc([C@@H]2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc1 ZINC000073196844 221560971 /nfs/dbraw/zinc/56/09/71/221560971.db2.gz JMXMMVWAHHSVJL-HNNXBMFYSA-N 0 1 367.357 2.801 1 0 FFAFMN COc1cc2c(c(OC)c1OC)[C@@H](OC)O[C@@H]1CC=C3CCN(C)[C@H]3[C@H]21 ZINC000095564100 209080613 /nfs/dbraw/zinc/08/06/13/209080613.db2.gz LPEKOSCSUJGQQB-PCFVDWANSA-N 0 1 361.438 2.874 1 0 FFAFMN O=C(NCc1ccccc1[S@](=O)c1ccccc1CO)C(F)(F)F ZINC000045303065 208329468 /nfs/dbraw/zinc/32/94/68/208329468.db2.gz QXLRKZZDHOMFSQ-XMMPIXPASA-N 0 1 357.353 2.524 1 0 FFAFMN O=C(c1ccc(F)cc1)C1CCN(C[C@H]2CC(=O)c3cncnc3C2)CC1 ZINC000045299987 208330113 /nfs/dbraw/zinc/33/01/13/208330113.db2.gz APGISPPDWLSWQA-CQSZACIVSA-N 0 1 367.424 2.956 1 0 FFAFMN CN(C)c1nc2[nH]c(-c3ccc(F)cc3)cc2c(N2CCN(C)CC2)n1 ZINC000095595115 132215927 /nfs/dbraw/zinc/21/59/27/132215927.db2.gz ICYXOXQWSOQPPE-UHFFFAOYSA-N 0 1 354.433 2.582 1 0 FFAFMN C[C@@H](CCn1c2cccnc2oc1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000028263849 132917964 /nfs/dbraw/zinc/91/79/64/132917964.db2.gz JBLLITFWSLLWJG-HNNXBMFYSA-N 0 1 370.428 2.729 1 0 FFAFMN CC(C)Sc1nc2cc(N3CCN(CCO)CC3)c(Cl)cc2[nH]1 ZINC000029050079 535122008 /nfs/dbraw/zinc/12/20/08/535122008.db2.gz SREDJGDTFRKPKG-UHFFFAOYSA-N 0 1 354.907 2.831 1 0 FFAFMN CC(C)[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000005834907 535201889 /nfs/dbraw/zinc/20/18/89/535201889.db2.gz ILBBQDQPZLDEBO-UHFFFAOYSA-N 0 1 373.428 2.704 1 0 FFAFMN CN(C)C(=O)[C@@H]1c2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O ZINC000044459670 208315573 /nfs/dbraw/zinc/31/55/73/208315573.db2.gz QXCKXOXHXGSZPJ-INIZCTEOSA-N 0 1 360.797 2.537 1 0 FFAFMN O=C(CN1CCCCCC1)N1CCCc2c3cc(O)ccc3oc(=O)c21 ZINC000002497632 132383569 /nfs/dbraw/zinc/38/35/69/132383569.db2.gz SXSYDFWAKFLAKL-UHFFFAOYSA-N 0 1 356.422 2.654 1 0 FFAFMN COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC[C@@H]1CCC[N@@H+]1CC[18F] ZINC000101436057 209226342 /nfs/dbraw/zinc/22/63/42/209226342.db2.gz SUMSSRZHRHBCGI-NDJNCYDBSA-N 0 1 364.235 2.871 1 0 FFAFMN COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC[C@@H]1CCC[N@H+]1CC[18F] ZINC000101436057 209226343 /nfs/dbraw/zinc/22/63/43/209226343.db2.gz SUMSSRZHRHBCGI-NDJNCYDBSA-N 0 1 364.235 2.871 1 0 FFAFMN C[C@H](Cn1c2cccnc2oc1=O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000028264654 132377947 /nfs/dbraw/zinc/37/79/47/132377947.db2.gz XCZBNGUIOWXWTF-HNNXBMFYSA-N 0 1 370.428 2.587 1 0 FFAFMN COc1cc(OC)cc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c1 ZINC000040421544 208253102 /nfs/dbraw/zinc/25/31/02/208253102.db2.gz OEIFMPRLVYLLFL-SFHVURJKSA-N 0 1 367.357 2.801 1 0 FFAFMN Cc1ccccc1NC(=O)c1cc(=O)c2cccc(NS(C)(=O)=O)c2[nH]1 ZINC000095586793 209081564 /nfs/dbraw/zinc/08/15/64/209081564.db2.gz WGRBWLMHNCASFQ-UHFFFAOYSA-N 0 1 371.418 2.873 1 0 FFAFMN Cc1cc(C)n(-c2n[nH]c(N3CCN(C)CC3)c3c4ccccc4nc2-3)n1 ZINC000100860330 209219062 /nfs/dbraw/zinc/21/90/62/209219062.db2.gz YCJFUAKPNBLZCL-UHFFFAOYSA-N 0 1 361.453 2.617 1 0 FFAFMN Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1 ZINC000003825236 132385726 /nfs/dbraw/zinc/38/57/26/132385726.db2.gz QXWNESOGWFJDFR-PBHICJAKSA-N 0 1 360.408 2.734 1 0 in-vivo FFAFMN N[S@](=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c32)cc1 ZINC000028362462 207959105 /nfs/dbraw/zinc/95/91/05/207959105.db2.gz FNOUIHYAHRADRU-QFIPXVFZSA-N 0 1 369.855 2.603 1 0 FFAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Cl)cn1 ZINC000095578755 209082120 /nfs/dbraw/zinc/08/21/20/209082120.db2.gz OFTPVHUJNOOXJO-ZWKOTPCHSA-N 0 1 356.857 2.565 1 0 FFAFMN COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)cc1OC)c(OC)c2=O ZINC000014436489 211092903 /nfs/dbraw/zinc/09/29/03/211092903.db2.gz DCBXANRVINYQLF-UHFFFAOYSA-N 0 1 374.345 2.906 1 0 biogenic,in-vitro FFAFMN Fc1ccc(OC[C@H]2CC[C@@H]3CN(c4ncc(F)cn4)CCN3C2)cc1 ZINC000000601673 526357170 /nfs/dbraw/zinc/35/71/70/526357170.db2.gz QXWNESOGWFJDFR-WMLDXEAASA-N 0 1 360.408 2.734 1 0 FFAFMN N[C@H](c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1 ZINC000061930627 212028813 /nfs/dbraw/zinc/02/88/13/212028813.db2.gz KXMLZYLDFUFORY-HNNXBMFYSA-N 0 1 360.464 2.582 3 0 FFAFMN COc1ccc(C2=NN(CCN(C)C)C(=O)[C@H]3CCCC[C@@H]23)cc1OC ZINC000026566964 211450826 /nfs/dbraw/zinc/45/08/26/211450826.db2.gz XBAAJWHLDYXCQR-CVEARBPZSA-N 0 1 359.470 2.618 1 0 FFAFMN COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(OC)c1OC ZINC000014437147 211092054 /nfs/dbraw/zinc/09/20/54/211092054.db2.gz ZHESTCBHMHKZNL-UHFFFAOYSA-N 0 1 374.345 2.906 1 0 biogenic,in-vitro FFAFMN CN1CCN(c2cccc(NC(=O)n3sc4ccccc4c3=O)c2)CC1 ZINC000169311123 132261424 /nfs/dbraw/zinc/26/14/24/132261424.db2.gz NTFDHIOBCNIACN-UHFFFAOYSA-N 0 1 368.462 2.895 1 0 FFAFMN C[C@@H]1CN(C2=Cc3ccccc3Cn3ccnc32)C[C@H](C)[N@@H+]1CCC(=O)[O-] ZINC000064373493 212037811 /nfs/dbraw/zinc/03/78/11/212037811.db2.gz ZXFALDNPMLUADA-IYBDPMFKSA-N 0 1 366.465 2.612 1 0 FFAFMN C[C@@H](Nc1c(=O)c(=O)c1Nc1ccnc(Nc2ccncc2)n1)C(C)(C)C ZINC000101595715 222279100 /nfs/dbraw/zinc/27/91/00/222279100.db2.gz GZKFPWYJXLPJBT-LLVKDONJSA-N 0 1 366.425 2.801 1 0 FFAFMN C[C@@H]1C[C@@H](O)CC/C=C/CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000043022992 211787528 /nfs/dbraw/zinc/78/75/28/211787528.db2.gz PAYXAYNFEVIEBJ-BOCAPUTCSA-N 0 1 368.813 2.899 1 0 FFAFMN Cc1ccc(CN2CCC[C@@H]2C(=O)Nc2cccc(-n3cnnn3)c2)s1 ZINC000012019891 211292536 /nfs/dbraw/zinc/29/25/36/211292536.db2.gz BJQJAHMKCPEHID-QGZVFWFLSA-N 0 1 368.466 2.635 1 0 FFAFMN O=C(NCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1 ZINC000013443399 211033613 /nfs/dbraw/zinc/03/36/13/211033613.db2.gz CSZLRTXLHDVGDH-WOJBJXKFSA-N 0 1 365.452 2.790 1 0 FFAFMN COc1cc(OC)c(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1OC ZINC000005915435 210231982 /nfs/dbraw/zinc/23/19/82/210231982.db2.gz SHONUJDWRZAHCQ-UHFFFAOYSA-N 0 1 374.345 2.906 1 0 biogenic,in-vitro FFAFMN Cc1nc(N2CCN(CC[C@H]3NC(=O)c4ccccc43)CC2)sc1C ZINC000013916748 211063104 /nfs/dbraw/zinc/06/31/04/211063104.db2.gz RTOJYNJWSUUREU-QGZVFWFLSA-N 0 1 356.495 2.757 1 0 FFAFMN CC(=O)OCC[S@](=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000013584846 211040527 /nfs/dbraw/zinc/04/05/27/211040527.db2.gz ZUHFHBFMBYNBLT-QDOIMOTRSA-N 0 1 357.903 2.687 1 0 FFAFMN COc1ccccc1CN1CC2(C1)CCN(C(=O)c1ccncc1)CC2 ZINC000003956032 210502228 /nfs/dbraw/zinc/50/22/28/210502228.db2.gz ISVXLZQEJGSTJN-UHFFFAOYSA-N 0 1 351.450 2.828 1 0 FFAFMN Cc1nc(N)nc(-n2c3ccccc3nc2Nc2ccc3cn[nH]c3c2)n1 ZINC000071296903 221341818 /nfs/dbraw/zinc/34/18/18/221341818.db2.gz GOVRODSIEWESJN-UHFFFAOYSA-N 0 1 357.381 2.721 1 0 FFAFMN Cc1cc(C)c2[nH]c(CN3CCC(N4CCOCC4)CC3)cc(=O)c2c1 ZINC000091987147 221822105 /nfs/dbraw/zinc/82/21/05/221822105.db2.gz MKSQWUHHZXPDNY-UHFFFAOYSA-N 0 1 355.482 2.854 1 0 FFAFMN COCC[C@H]1C[C@H]2C[N@H+]3CCc4c5ccccc5[nH]c4[C@](C(=O)[O-])(C2)[C@H]13 ZINC000013522289 220071090 /nfs/dbraw/zinc/07/10/90/220071090.db2.gz UJXMSPIANCHPAO-PZXGUROGSA-N 0 1 354.450 2.793 1 0 FFAFMN N[C@@H](c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1)c1ccccc1 ZINC000061930629 221137493 /nfs/dbraw/zinc/13/74/93/221137493.db2.gz KXMLZYLDFUFORY-OAHLLOKOSA-N 0 1 360.464 2.582 3 0 FFAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccc(C(=O)OC)cc2)C1C(=O)OC ZINC000000631161 219306708 /nfs/dbraw/zinc/30/67/08/219306708.db2.gz VFGZNHKDNVFSCL-IYWFSZBXSA-N 0 1 359.378 2.894 1 0 FFAFMN C[C@@H]1C[N@H+]2C[C@H]3CCC4=C5[C@H](CC4)[C@H](C(=O)[O-])C[C@@]54[C@@H]2[C@@H]1CC[C@@]34CO ZINC000095919475 291063362 /nfs/dbraw/zinc/06/33/62/291063362.db2.gz JVMURKFZCMQLKJ-NBTMLFLGSA-N 0 1 357.494 2.917 1 0 biogenic,in-vitro FFAFMN O=C1C(=C([O-])c2ccccc2)CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102988757 222317267 /nfs/dbraw/zinc/31/72/67/222317267.db2.gz JCRNIQHNKNXICD-UTBUEMAESA-N 0 1 352.478 2.981 1 0 FFAFMN 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CN1CCN(c2ccc(NC(=O)n3sc4ccccc4c3=O)cc2)CC1 ZINC000169311124 132261584 /nfs/dbraw/zinc/26/15/84/132261584.db2.gz NIUOGTJWGTVIAX-UHFFFAOYSA-N 0 1 368.462 2.895 1 0 FFAFMN Cn1cc(-c2ccc(CN3c4ccccc4[C@](C)(N)C3=O)c(F)c2)cn1 ZINC000095594030 221967531 /nfs/dbraw/zinc/96/75/31/221967531.db2.gz HNLZRNCTZZQAHS-FQEVSTJZSA-N 0 1 350.397 2.947 1 0 FFAFMN C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)Cc2c3ccccc3[nH]c2C(=O)[O-])C1 ZINC000003906722 204115818 /nfs/dbraw/zinc/11/58/18/204115818.db2.gz FHZKAOIKBMOIBL-GASCZTMLSA-N 0 1 371.481 2.893 3 0 FFAFMN COc1ccccc1NC(=O)[C@H](Cc1ccc(Cl)cc1)c1nn[nH]n1 ZINC000005671231 204220706 /nfs/dbraw/zinc/22/07/06/204220706.db2.gz AKICDQBJUYUDMG-CYBMUJFWSA-N 0 1 357.801 2.827 3 0 FFAFMN O=C(NN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(F)cc1 ZINC000039219484 205045122 /nfs/dbraw/zinc/04/51/22/205045122.db2.gz JXSCKPQRVQGVHV-UHFFFAOYSA-N 0 1 366.440 2.812 1 0 FFAFMN CC(C)(C)CCNC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1 ZINC000035996401 205000806 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ZINC000073223157 534883450 /nfs/dbraw/zinc/88/34/50/534883450.db2.gz HBESLNGLGWHLLL-UHFFFAOYSA-N 0 1 361.449 2.833 1 0 FFAFMN O=C1c2c(Br)sc(Br)c2[C@H]2NC(=S)O[C@@H]12 ZINC000006523910 204252127 /nfs/dbraw/zinc/25/21/27/204252127.db2.gz QDHFASGVDRQOFS-NQXXGFSBSA-N 0 1 369.059 2.784 1 0 FFAFMN O=C1c2c(Br)sc(Br)c2[C@H]2NC(=S)OC12 ZINC000006523910 204252129 /nfs/dbraw/zinc/25/21/29/204252129.db2.gz QDHFASGVDRQOFS-NQXXGFSBSA-N 0 1 369.059 2.784 1 0 FFAFMN NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CN2CCC1CC2 ZINC000040401193 205069181 /nfs/dbraw/zinc/06/91/81/205069181.db2.gz MUMLSZXBXFEQAV-HNNXBMFYSA-N 0 1 370.478 2.730 1 0 FFAFMN COc1cccc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c1OC ZINC000040421572 205070765 /nfs/dbraw/zinc/07/07/65/205070765.db2.gz MPXGBZOVCVVBRH-QGZVFWFLSA-N 0 1 367.357 2.801 1 0 FFAFMN O[C@@H](CN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1 ZINC000103464864 728497129 /nfs/dbraw/zinc/49/71/29/728497129.db2.gz OKSUXSKEZHORAD-INIZCTEOSA-N 0 1 362.271 2.700 1 0 FFAFMN COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO ZINC000085633024 291061274 /nfs/dbraw/zinc/06/12/74/291061274.db2.gz VGHXNEYLKOLHME-UHFFFAOYSA-N 0 1 358.346 2.641 1 0 biogenic,in-vitro FFAFMN Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1nc[nH]n1 ZINC000064750476 136133685 /nfs/dbraw/zinc/13/36/85/136133685.db2.gz HJUDFJRTVGXBRF-UHFFFAOYSA-N 0 1 367.434 2.760 1 0 in-vitro FFAFMN O=C1C(=C([O-])c2ccccc2)CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102988755 222316698 /nfs/dbraw/zinc/31/66/98/222316698.db2.gz JCRNIQHNKNXICD-YHDCXSKOSA-N 0 1 352.478 2.981 1 0 FFAFMN CC[C@@](O)(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1 ZINC000013730906 536022853 /nfs/dbraw/zinc/02/28/53/536022853.db2.gz YYTBMHOKZFPJNJ-HXUWFJFHSA-N 0 1 358.461 2.816 1 0 FFAFMN CN1CCN(c2ccccc2NC(=O)n2sc3ccccc3c2=O)CC1 ZINC000169311122 536424226 /nfs/dbraw/zinc/42/42/26/536424226.db2.gz UDLCAAPHUXGYDD-UHFFFAOYSA-N 0 1 368.462 2.895 1 0 FFAFMN CCOc1ccc(OCC)c(NC[C@@H]2CCc3nc(N)nc(N)c3C2)c1 ZINC000005845211 207118661 /nfs/dbraw/zinc/11/86/61/207118661.db2.gz HGKWDWXLYOQMCF-GFCCVEGCSA-N 0 1 357.458 2.655 1 0 FFAFMN CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2nccnc2c1=O ZINC000095561249 209081143 /nfs/dbraw/zinc/08/11/43/209081143.db2.gz DGZLHXBKGBELTQ-OAHLLOKOSA-N 0 1 369.856 2.525 1 0 FFAFMN O=C(c1ccccn1)N1CCC[C@@H](N2CCN(c3ccccc3)CC2)C1 ZINC000061969199 136132717 /nfs/dbraw/zinc/13/27/17/136132717.db2.gz UQBUXXIHBYSWHP-LJQANCHMSA-N 0 1 350.466 2.508 3 0 FFAFMN O[C@](Cc1ccccc1Br)(c1ccccc1)[C@@H]1CNCCO1 ZINC000036093136 208144654 /nfs/dbraw/zinc/14/46/54/208144654.db2.gz IXXMPCPWTWLRBY-ZWKOTPCHSA-N 0 1 362.267 2.868 1 0 FFAFMN CC(=O)OCC[S@@](=O)C[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000036271559 208152592 /nfs/dbraw/zinc/15/25/92/208152592.db2.gz ZUHFHBFMBYNBLT-JCEJCQQGSA-N 0 1 357.903 2.687 1 0 FFAFMN CC[C@H]1C[N@H+]2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)[O-] ZINC000014686839 291059968 /nfs/dbraw/zinc/05/99/68/291059968.db2.gz IQSFEAHJUMVILC-SZPBBQQKSA-N 0 1 370.449 2.612 1 0 biogenic,in-vitro FFAFMN COc1c(C)c(O)c(C=O)c2c1C(=O)[C@@H](Cc1ccc3c(c1)OCO3)CO2 ZINC000014757606 291061271 /nfs/dbraw/zinc/06/12/71/291061271.db2.gz QPCIWGFEBZQOQN-LBPRGKRZSA-N 0 1 370.357 2.684 1 0 biogenic,in-vitro FFAFMN CCCN1C[C@@H](Cn2cc(Cl)cn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224207 209249776 /nfs/dbraw/zinc/24/97/76/209249776.db2.gz DUNOZWJTXYEGAT-KVSKMBFKSA-N 0 1 361.873 2.889 1 0 FFAFMN CCOc1ccc(OCC)c(NC[C@H]2CCc3nc(N)nc(N)c3C2)c1 ZINC000005845224 207119659 /nfs/dbraw/zinc/11/96/59/207119659.db2.gz HGKWDWXLYOQMCF-LBPRGKRZSA-N 0 1 357.458 2.655 1 0 FFAFMN COCCNc1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn21 ZINC000040913619 208274925 /nfs/dbraw/zinc/27/49/25/208274925.db2.gz KPAYJFLMBSTEAN-UHFFFAOYSA-N 0 1 369.473 2.544 1 0 FFAFMN N[C@@H](C(=O)N1CCN(c2ccc3n[nH]cc3c2)CC1)c1ccc(Cl)cc1 ZINC000028891630 136153537 /nfs/dbraw/zinc/15/35/37/136153537.db2.gz GFJJIBKQWYQEJL-GOSISDBHSA-N 0 1 369.856 2.565 1 0 FFAFMN CC[NH+]1CCN(c2ccc3c(c2)n(C(C)(C)C)cc(C(=O)[O-])c3=O)CC1 ZINC000103280491 535747461 /nfs/dbraw/zinc/74/74/61/535747461.db2.gz MWUSGAORMWWVMY-UHFFFAOYSA-N 0 1 357.454 2.597 1 0 FFAFMN O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccc(Cl)n1 ZINC000095578137 209081913 /nfs/dbraw/zinc/08/19/13/209081913.db2.gz OVWAOLNXIDXPGM-FUHWJXTLSA-N 0 1 356.857 2.565 1 0 FFAFMN O[C@H](CN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1 ZINC000103464865 728497268 /nfs/dbraw/zinc/49/72/68/728497268.db2.gz OKSUXSKEZHORAD-MRXNPFEDSA-N 0 1 362.271 2.700 1 0 FFAFMN COc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O ZINC000036011792 208139558 /nfs/dbraw/zinc/13/95/58/208139558.db2.gz GMWLCSUIZDDHPL-QUCCMNQESA-N 0 1 373.424 2.612 1 0 FFAFMN N[C@H](C(=O)N1CCN(c2ccc3n[nH]cc3c2)CC1)c1ccc(Cl)cc1 ZINC000028891635 136153519 /nfs/dbraw/zinc/15/35/19/136153519.db2.gz GFJJIBKQWYQEJL-SFHVURJKSA-N 0 1 369.856 2.565 1 0 FFAFMN COc1cc(O)c2c(c1)oc(-c1cc(OC)c(O)cc1O)c(OC)c2=O ZINC000014436487 220124636 /nfs/dbraw/zinc/12/46/36/220124636.db2.gz FJFLYDSOXABNGE-UHFFFAOYSA-N 0 1 360.318 2.603 1 0 FFAFMN CC(C)(C)CCNC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1 ZINC000035996402 208139283 /nfs/dbraw/zinc/13/92/83/208139283.db2.gz KUTOSQWTZBPXJL-MRVPVSSYSA-N 0 1 364.286 2.539 1 0 FFAFMN CC(C)[C@H](CO)Nc1nc2c(ncn2C(C)C)c(Nc2ccncc2)n1 ZINC000095594905 209084148 /nfs/dbraw/zinc/08/41/48/209084148.db2.gz NCBDOQFSGNRAHL-AWEZNQCLSA-N 0 1 355.446 2.975 1 0 FFAFMN CC(=O)c1cccc(-c2cccc3c2nc(N)nc3N2CCN(C)CC2)c1 ZINC000073220157 534883910 /nfs/dbraw/zinc/88/39/10/534883910.db2.gz DSTNEAOJRGCBHS-UHFFFAOYSA-N 0 1 361.449 2.833 1 0 FFAFMN CC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCN(c3ccc(F)cc3)CC1)C(=O)C2 ZINC000169333723 535037608 /nfs/dbraw/zinc/03/76/08/535037608.db2.gz VDGABWROYPUGDF-JJXUHFIVSA-N 0 1 360.473 2.704 1 0 FFAFMN NC(=O)c1cc2nc(NC3CCC3)nc(Nc3cccc4[nH]ncc43)c2[nH]1 ZINC000045190356 211812287 /nfs/dbraw/zinc/81/22/87/211812287.db2.gz CVYDXLYHKLOQFQ-UHFFFAOYSA-N 0 1 362.397 2.641 1 0 FFAFMN N[C@@H](C(=O)N1CCN(c2ccc3n[nH]cc3c2)CC1)c1cccc(Cl)c1 ZINC000028891639 136153496 /nfs/dbraw/zinc/15/34/96/136153496.db2.gz VVJKDHDXWRSOBK-GOSISDBHSA-N 0 1 369.856 2.565 1 0 FFAFMN COc1ccc(Cn2cc(-c3nn[nH]n3)c(=O)c3c(F)ccc(F)c32)cc1 ZINC000096906819 222137245 /nfs/dbraw/zinc/13/72/45/222137245.db2.gz NUFKXKIFCVUJQB-UHFFFAOYSA-N 0 1 369.331 2.517 1 0 FFAFMN C[NH2+][C@H]1CCc2cc(OC)c([O-])c(OC)c2-c2ccc(OC)c(=O)cc21 ZINC000006068336 210178723 /nfs/dbraw/zinc/17/87/23/210178723.db2.gz KEOVUWFJHROWNK-AWEZNQCLSA-N 0 1 357.406 2.652 1 0 FFAFMN Cc1ccccc1-n1cc(C2=CCN(CCN3CCOCC3)CC2)cn1 ZINC000065403313 221212497 /nfs/dbraw/zinc/21/24/97/221212497.db2.gz XPVGDLYRPAJBOZ-UHFFFAOYSA-N 0 1 352.482 2.602 1 0 FFAFMN O=c1cc(N2CCOCC2)nc(NCc2c(Cl)cccc2Cl)[nH]1 ZINC000095573736 132215618 /nfs/dbraw/zinc/21/56/18/132215618.db2.gz AQHVBRKMOAEZAZ-UHFFFAOYSA-N 0 1 355.225 2.525 1 0 FFAFMN C[C@@H]1CC[C@@]2(O)[C@H](CC[C@H](O)C2(C)C)[C@@]1(C)CCC1=CC(=O)O[C@@H]1O ZINC000034470622 210185551 /nfs/dbraw/zinc/18/55/51/210185551.db2.gz YAGMCYJJNFHJLU-PGYBWPQXSA-N 0 1 352.471 2.533 1 0 FFAFMN C[C@@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)c(O)c1)C(F)(F)F ZINC000013760212 211057588 /nfs/dbraw/zinc/05/75/88/211057588.db2.gz UNUVKEQXOBHOEQ-MRXNPFEDSA-N 0 1 353.296 2.875 1 0 FFAFMN Nc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1 ZINC000095596957 132216004 /nfs/dbraw/zinc/21/60/04/132216004.db2.gz ZALJAJYXGAILHE-UHFFFAOYSA-N 0 1 374.448 2.652 1 0 FFAFMN CCN1CCN(CC(=O)N2CCC[C@@H](CCc3ccccc3C)C2)CC1 ZINC000020167865 521673263 /nfs/dbraw/zinc/67/32/63/521673263.db2.gz XXSYTWNGCLAEQA-FQEVSTJZSA-N 0 1 357.542 2.804 1 0 FFAFMN COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2OC)OCO4)ccc1O ZINC000014436923 574413381 /nfs/dbraw/zinc/41/33/81/574413381.db2.gz QDUQFPNXGXDSQJ-UHFFFAOYSA-N 0 1 358.302 2.617 1 0 endogenous,in-man FFAFMN CCc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1 ZINC000000601833 581094365 /nfs/dbraw/zinc/09/43/65/581094365.db2.gz FVASPVMUIHTHCA-UHFFFAOYSA-N 0 1 370.477 2.899 1 0 FFAFMN Cc1c(O)c2c(O)c(Cc3ccc4c(c3O)OCO4)coc-2c(C)c1=O ZINC000013485149 291064262 /nfs/dbraw/zinc/06/42/62/291064262.db2.gz ILSFEHDRJCUFAT-UHFFFAOYSA-N 0 1 356.330 2.846 1 0 biogenic,in-vitro FFAFMN Fc1cccc([C@@]2(CN3CCN(Cc4ccncc4)CC3)CCOC2)c1 ZINC000019789732 211255704 /nfs/dbraw/zinc/25/57/04/211255704.db2.gz DSCABZWAXJUBNP-OAQYLSRUSA-N 0 1 355.457 2.697 1 0 FFAFMN C=Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@H]4CC[C@@H](C3)[N@H+]4C)cc21 ZINC000013650313 211046448 /nfs/dbraw/zinc/04/64/48/211046448.db2.gz GUFZCQOYIKWMOS-OLZOCXBDSA-N 0 1 371.412 2.612 1 0 FFAFMN O=C([O-])c1cc(C[N@@H+]2CCc3cc(F)ccc3C2)c2ccccn2c1=O ZINC000066076961 221240287 /nfs/dbraw/zinc/24/02/87/221240287.db2.gz PAABTYXCDZEAFE-UHFFFAOYSA-N 0 1 352.365 2.695 1 0 FFAFMN O=C([O-])c1cc(C[N@H+]2CCc3cc(F)ccc3C2)c2ccccn2c1=O ZINC000066076961 221240290 /nfs/dbraw/zinc/24/02/90/221240290.db2.gz PAABTYXCDZEAFE-UHFFFAOYSA-N 0 1 352.365 2.695 1 0 FFAFMN C[NH+](C)CCCNCc1cc([O-])c(Br)cc1Br ZINC000103269971 222330591 /nfs/dbraw/zinc/33/05/91/222330591.db2.gz WOZVLBMIKCZADT-UHFFFAOYSA-N 0 1 366.097 2.959 1 0 FFAFMN CCN1CCN(CC(=O)N2CCC[C@H](CCc3ccccc3C)C2)CC1 ZINC000020167869 521673196 /nfs/dbraw/zinc/67/31/96/521673196.db2.gz XXSYTWNGCLAEQA-HXUWFJFHSA-N 0 1 357.542 2.804 1 0 FFAFMN CC1(C)[C@@H]2CC[C@@]1([C@H](O)CN1CCN(c3ccc(F)cc3)CC1)C(=O)C2 ZINC000169333726 535038105 /nfs/dbraw/zinc/03/81/05/535038105.db2.gz VDGABWROYPUGDF-VMRPVKRXSA-N 0 1 360.473 2.704 1 0 FFAFMN CCN1c2ccc(CN3CCN(c4ccccc4)CC3)cc2OCC1=O ZINC000103249208 132237162 /nfs/dbraw/zinc/23/71/62/132237162.db2.gz YDDHPYODGSUXJV-UHFFFAOYSA-N 0 1 351.450 2.754 1 0 FFAFMN CCCN1C[C@H](Cn2cc(Cl)cn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224192 222326698 /nfs/dbraw/zinc/32/66/98/222326698.db2.gz DUNOZWJTXYEGAT-SZVBFZGTSA-N 0 1 361.873 2.889 1 0 FFAFMN COc1ccc2c(c1)CC[N@H+](Cc1cc(C(=O)[O-])c(=O)n3ccccc13)C2 ZINC000066076956 221240046 /nfs/dbraw/zinc/24/00/46/221240046.db2.gz MCNAYSUFEHOMHV-UHFFFAOYSA-N 0 1 364.401 2.565 1 0 FFAFMN CC(=O)Nc1cc(-c2nc([S@](C)=O)[nH]c2-c2ccc(F)cc2)ccn1 ZINC000071317187 221341082 /nfs/dbraw/zinc/34/10/82/221341082.db2.gz FSGQSNMSKKPBHY-RUZDIDTESA-N 0 1 358.398 2.974 1 0 FFAFMN Fc1cccc([C@]2(CN3CCN(Cc4ccncc4)CC3)CCOC2)c1 ZINC000019789733 526399118 /nfs/dbraw/zinc/39/91/18/526399118.db2.gz DSCABZWAXJUBNP-NRFANRHFSA-N 0 1 355.457 2.697 1 0 FFAFMN C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CC[N@H+](Cc2ccccc2F)C1 ZINC000040424265 581092441 /nfs/dbraw/zinc/09/24/41/581092441.db2.gz BCCUYXQTHHGUHR-HXUWFJFHSA-N 0 1 352.413 2.965 1 0 FFAFMN COC(=O)[C@@]12C[C@@H](O)CC[C@H]1CN1CCc3c4ccccc4[nH]c3[C@@H]1C2 ZINC000095098756 291060671 /nfs/dbraw/zinc/06/06/71/291060671.db2.gz DJYUVQHOELNJST-RTXMHDOLSA-N 0 1 354.450 2.791 1 0 biogenic,in-vitro FFAFMN CNc1nc2c(cc(-c3ccc(F)cc3)n2C)c(N2CCN(C)CC2)n1 ZINC000095597993 132215850 /nfs/dbraw/zinc/21/58/50/132215850.db2.gz LFLWAGUKOBXGQS-UHFFFAOYSA-N 0 1 354.433 2.568 1 0 FFAFMN CC[NH+]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CCC4)c3c2)CC1 ZINC000103282378 535748944 /nfs/dbraw/zinc/74/89/44/535748944.db2.gz CWZYCFCOCREQRX-UHFFFAOYSA-N 0 1 355.438 2.567 1 0 FFAFMN Cc1[nH]n(-c2ccccc2)c2nc(C(C)(C)CN3CCN(C)CC3)nc1-2 ZINC000019885597 220303167 /nfs/dbraw/zinc/30/31/67/220303167.db2.gz PXOBUPZNARVDPQ-UHFFFAOYSA-N 0 1 352.486 2.582 1 0 FFAFMN CCOc1ccc(-n2nc3c(c2C)c(C)nnc3N2CCN(C)CC2)cc1 ZINC000072108755 136141881 /nfs/dbraw/zinc/14/18/81/136141881.db2.gz JCYSWCIWXSTHOB-UHFFFAOYSA-N 0 1 366.469 2.583 1 0 FFAFMN