smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1-c1ccc2c(c1)[nH+]cc(C(N)=O)c2Nc1cccc(C)c1 ZINC000084633774 205658552 /nfs/dbraw/zinc/65/85/52/205658552.db2.gz DYUMQBCAAHXVFF-UHFFFAOYSA-N 1 2 372.428 4.658 1 0 FJAFLO O=C(c1ccc(Cl)cc1Cl)[C@@](F)(Cn1cc[nH+]c1)c1ccccc1 ZINC000026397147 211446323 /nfs/dbraw/zinc/44/63/23/211446323.db2.gz LBVLHISBHLBXGG-GOSISDBHSA-N 1 2 363.219 4.938 1 0 FJAFLO COC(=O)C[C@H]1c2ccccc2[NH+]=C(c2ccccc2)N1c1ccccc1 ZINC000026993020 136153366 /nfs/dbraw/zinc/15/33/66/136153366.db2.gz VGFJBDMKRLUSIK-NRFANRHFSA-N 1 2 356.425 4.889 1 0 FJAFLO COC(=O)c1ccccc1-c1ccc(Cn2c[nH+]c3c2cccc3C)cc1 ZINC000103280857 222332348 /nfs/dbraw/zinc/33/23/48/222332348.db2.gz YHFWQYWPYOWACR-UHFFFAOYSA-N 1 2 356.425 4.847 1 0 FJAFLO CC(=O)Nc1ccc2c(c1)nc(Nc1c(C)cccc1Cl)c1c[nH+]cn12 ZINC000000591295 219305449 /nfs/dbraw/zinc/30/54/49/219305449.db2.gz SJTZRBVECURMON-UHFFFAOYSA-N 1 2 365.824 4.546 1 0 FJAFLO C[NH+](C)Cc1csc(NC(=O)Nc2ccccc2Oc2ccccc2)n1 ZINC000061930352 212028801 /nfs/dbraw/zinc/02/88/01/212028801.db2.gz MFRUGTUEYXIWFZ-UHFFFAOYSA-N 1 2 368.462 4.641 3 0 FJAFLO C[C@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@@H+]1Cc1cc2ccccc2o1 ZINC000061896566 212026466 /nfs/dbraw/zinc/02/64/66/212026466.db2.gz YFNJVQCWTWGFKJ-HSZRJFAPSA-N 1 2 371.440 4.584 3 0 FJAFLO C[C@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@H+]1Cc1cc2ccccc2o1 ZINC000061896566 212026469 /nfs/dbraw/zinc/02/64/69/212026469.db2.gz YFNJVQCWTWGFKJ-HSZRJFAPSA-N 1 2 371.440 4.584 3 0 FJAFLO CCC(=O)c1ccc(OC)cc1Oc1cc[nH+]c2cc(OC)c(OC)cc21 ZINC000040977341 205086783 /nfs/dbraw/zinc/08/67/83/205086783.db2.gz NMRMVGNQFLCGIL-UHFFFAOYSA-N 1 2 367.401 4.646 1 0 FJAFLO c1c2ccccc2sc1-c1cccc(N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000061926513 136132669 /nfs/dbraw/zinc/13/26/69/136132669.db2.gz PYRDAXQAGWPVLA-UHFFFAOYSA-N 1 2 372.497 4.685 3 0 FJAFLO C[NH+](C)Cc1csc(NC(=O)Nc2ccccc2-c2ccccc2)n1 ZINC000061930170 212027946 /nfs/dbraw/zinc/02/79/46/212027946.db2.gz JDNIYXFJOFFLQB-UHFFFAOYSA-N 1 2 352.463 4.516 3 0 FJAFLO CCCc1[nH+]c2c(cccc2C)n1Cc1ccc(/C=C/C(=O)OCC)cc1 ZINC000045245973 205119389 /nfs/dbraw/zinc/11/93/89/205119389.db2.gz OPTYQMLRONXMEE-CCEZHUSRSA-N 1 2 362.473 4.922 1 0 FJAFLO COc1ccc2cc(C3=[NH+]CCc4cc(Cl)c(O)cc4N3)ccc2c1 ZINC000045315725 205120607 /nfs/dbraw/zinc/12/06/07/205120607.db2.gz CKOGQSGSYRJMCV-UHFFFAOYSA-N 1 2 352.821 4.622 1 0 FJAFLO CCc1ccc(Oc2cc[nH+]c3cc(OC)c(OC)cc32)c(C(C)=O)c1 ZINC000040976661 211766036 /nfs/dbraw/zinc/76/60/36/211766036.db2.gz BCLBZFYZFSFONW-UHFFFAOYSA-N 1 2 351.402 4.809 1 0 FJAFLO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@H+](C)[C@@H]2N3)cc1 ZINC000013797553 211060537 /nfs/dbraw/zinc/06/05/37/211060537.db2.gz WZMBVGKJFPMNGN-UNMCSNQZSA-N 1 2 365.477 4.766 1 0 FJAFLO CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@H+](C)[C@@H]2N3)cc1 ZINC000013797553 211060540 /nfs/dbraw/zinc/06/05/40/211060540.db2.gz WZMBVGKJFPMNGN-UNMCSNQZSA-N 1 2 365.477 4.766 1 0 FJAFLO Cc1cc(C)c(-c2noc(-c3ccc(Cl)cc3)c2C2=[NH+]CCN2)c(C)c1 ZINC000001629442 210362869 /nfs/dbraw/zinc/36/28/69/210362869.db2.gz AZSGLIGOSOPVHC-UHFFFAOYSA-N 1 2 365.864 4.937 1 0 FJAFLO O=C(Oc1ccccc1)N1CCC2(CCC[N@@H+](c3ccccc3)C2)CC1 ZINC000003956051 132386039 /nfs/dbraw/zinc/38/60/39/132386039.db2.gz NHGKNFKPVPCJSE-UHFFFAOYSA-N 1 2 350.462 4.568 1 0 FJAFLO O=C(Oc1ccccc1)N1CCC2(CCC[N@H+](c3ccccc3)C2)CC1 ZINC000003956051 132386040 /nfs/dbraw/zinc/38/60/40/132386040.db2.gz NHGKNFKPVPCJSE-UHFFFAOYSA-N 1 2 350.462 4.568 1 0 FJAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@@H](CC)C1C(=O)SCC ZINC000100038033 222233315 /nfs/dbraw/zinc/23/33/15/222233315.db2.gz XRXAVFJTJSFNTQ-QOBDKFOYSA-N 1 2 359.491 4.984 1 0 FJAFLO CC(=O)N[C@H]1CC[C@H](Nc2[nH+]c(-c3ccccc3)cc3ccccc32)CC1 ZINC000101762281 222283889 /nfs/dbraw/zinc/28/38/89/222283889.db2.gz BTNQTXMOPPXORA-BGYRXZFFSA-N 1 2 359.473 4.761 1 0 FJAFLO Nc1nc(N)c2c(Cl)c(Sc3ccc4ccccc4c3)ccc2[nH+]1 ZINC000059719257 212017071 /nfs/dbraw/zinc/01/70/71/212017071.db2.gz MJNPHDCGOONPPH-UHFFFAOYSA-N 1 2 352.850 4.752 1 0 FJAFLO Cc1nc2c3ccccc3oc2c(SCCc2[nH]c3ccccc3[nH+]2)n1 ZINC000036380936 205013375 /nfs/dbraw/zinc/01/33/75/205013375.db2.gz OQVRGZHUBHWBLA-UHFFFAOYSA-N 1 2 360.442 4.896 3 0 FJAFLO COc1cc([C@H](c2ccc3ccccc3c2)n2cc[nH+]c2)cc(OC)c1OC ZINC000040425139 205069885 /nfs/dbraw/zinc/06/98/85/205069885.db2.gz FBLZGTMSZIDIQF-QFIPXVFZSA-N 1 2 374.440 4.700 1 0 FJAFLO Cc1[nH+]c(-c2cnccc2C)n2c1c(C)nc1ccc(OC(F)(F)F)cc12 ZINC000073168805 205568780 /nfs/dbraw/zinc/56/87/80/205568780.db2.gz QHGMHJUMRABSPO-UHFFFAOYSA-N 1 2 372.350 4.768 1 0 FJAFLO CCN1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000019802382 211257802 /nfs/dbraw/zinc/25/78/02/211257802.db2.gz XHQHCGIOFLGRDM-SFHVURJKSA-N 1 2 358.938 4.726 1 0 FJAFLO Cn1c2ccc(Cl)cc2c2c1CC[N@@H+](CCCOc1ccc(F)cc1)C2 ZINC000013476843 211035322 /nfs/dbraw/zinc/03/53/22/211035322.db2.gz BCQBDOPTUDKMGI-UHFFFAOYSA-N 1 2 372.871 4.798 1 0 FJAFLO Cn1c2ccc(Cl)cc2c2c1CC[N@H+](CCCOc1ccc(F)cc1)C2 ZINC000013476843 211035327 /nfs/dbraw/zinc/03/53/27/211035327.db2.gz BCQBDOPTUDKMGI-UHFFFAOYSA-N 1 2 372.871 4.798 1 0 FJAFLO O=C1Nc2ccc(CNc3cccc[nH+]3)cc2[C@@H](c2ccc(Cl)cc2)N1 ZINC000066260132 221243875 /nfs/dbraw/zinc/24/38/75/221243875.db2.gz YYUJODJXSUGNDB-LJQANCHMSA-N 1 2 364.836 4.572 1 0 FJAFLO Cc1[nH+]c(-c2ccncc2C)n2c1c(C)nc1ccc(C(F)(F)F)cc12 ZINC000073197287 221560882 /nfs/dbraw/zinc/56/08/82/221560882.db2.gz HZQYJFKDDWTULI-UHFFFAOYSA-N 1 2 356.351 4.889 1 0 FJAFLO CN(Cc1nc(-c2ccccc2)c(-c2ccccc2)n1C)c1cccc[nH+]1 ZINC000096914902 222138673 /nfs/dbraw/zinc/13/86/73/222138673.db2.gz LCGBJGSXBKABKI-UHFFFAOYSA-N 1 2 354.457 4.786 1 0 FJAFLO Nc1nc2[nH]c(CCc3ccccc3)cc2c(Nc2ccc3[nH]ccc3c2)[nH+]1 ZINC000040973170 205086380 /nfs/dbraw/zinc/08/63/80/205086380.db2.gz FIHNNYNOPNUKJK-UHFFFAOYSA-N 1 2 368.444 4.550 1 0 FJAFLO C[C@@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@@H+]1Cc1cc2ccccc2o1 ZINC000061896568 205288141 /nfs/dbraw/zinc/28/81/41/205288141.db2.gz YFNJVQCWTWGFKJ-QHCPKHFHSA-N 1 2 371.440 4.584 3 0 FJAFLO C[C@@]1(C(=O)Nc2cnc3ccccc3c2)CC[N@H+]1Cc1cc2ccccc2o1 ZINC000061896568 205288145 /nfs/dbraw/zinc/28/81/45/205288145.db2.gz YFNJVQCWTWGFKJ-QHCPKHFHSA-N 1 2 371.440 4.584 3 0 FJAFLO COc1ccc(-c2[nH+]c3ccc(C)cn3c2Cc2ccccc2)cc1OC ZINC000072136107 205476318 /nfs/dbraw/zinc/47/63/18/205476318.db2.gz JSSAWEMEWKVUGV-UHFFFAOYSA-N 1 2 358.441 4.918 3 0 FJAFLO CC(C)(C)c1cc(-c2nc(C[NH+]3CCCC3)no2)cc(C(C)(C)C)c1O ZINC000013727719 211054787 /nfs/dbraw/zinc/05/47/87/211054787.db2.gz MWBUUXKWIZSYDS-UHFFFAOYSA-N 1 2 357.498 4.633 1 0 FJAFLO Clc1ccc([C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000072184604 136143763 /nfs/dbraw/zinc/14/37/63/136143763.db2.gz NTKIYDPPTOXAHC-QFIPXVFZSA-N 1 2 363.892 4.647 1 0 FJAFLO Brc1ccccc1Sc1nc2ccccc2n2c[nH+]cc12 ZINC000000583902 219304941 /nfs/dbraw/zinc/30/49/41/219304941.db2.gz DLLKEDLJDUTCCC-UHFFFAOYSA-N 1 2 356.248 4.796 1 0 FJAFLO S=c1n(C[NH+]2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccccc1 ZINC000066111861 205364685 /nfs/dbraw/zinc/36/46/85/205364685.db2.gz SQXVHNGSPGDESL-UHFFFAOYSA-N 1 2 370.909 4.777 1 0 FJAFLO CC(C)=C[N@H+]1Cc2c3c(ccc2Br)[nH]c(=S)n3C[C@@H]1C ZINC000101673736 222280394 /nfs/dbraw/zinc/28/03/94/222280394.db2.gz YQEKTGDIFUMXQN-JTQLQIEISA-N 1 2 352.301 4.589 1 0 FJAFLO CC(C)=C[N@@H+]1Cc2c3c(ccc2Br)[nH]c(=S)n3C[C@@H]1C ZINC000101673736 222280396 /nfs/dbraw/zinc/28/03/96/222280396.db2.gz YQEKTGDIFUMXQN-JTQLQIEISA-N 1 2 352.301 4.589 1 0 FJAFLO Nc1nc(Nc2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2)cc[nH+]1 ZINC000045371518 581098458 /nfs/dbraw/zinc/09/84/58/581098458.db2.gz LKOUCBSSBZXDFY-UHFFFAOYSA-N 1 2 358.430 4.560 1 0 FJAFLO O[C@](Cn1cc[nH+]c1)(c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 ZINC000026849274 204857574 /nfs/dbraw/zinc/85/75/74/204857574.db2.gz BTOQYKKYPOUZGJ-QHCPKHFHSA-N 1 2 358.416 4.625 1 0 FJAFLO C[N@@H+]1CCc2cc(Cl)c(O)cc2[C@H]1Cc1ccccc1Br ZINC000045300322 205119486 /nfs/dbraw/zinc/11/94/86/205119486.db2.gz MSEVMHUUSIDZGV-MRXNPFEDSA-N 1 2 366.686 4.580 1 0 FJAFLO C[N@H+]1CCc2cc(Cl)c(O)cc2[C@H]1Cc1ccccc1Br ZINC000045300322 205119489 /nfs/dbraw/zinc/11/94/89/205119489.db2.gz MSEVMHUUSIDZGV-MRXNPFEDSA-N 1 2 366.686 4.580 1 0 FJAFLO CCOc1ccc(Nc2cc(C)[nH+]c3ccc4[nH]cnc4c23)cc1OCC ZINC000169318713 206249995 /nfs/dbraw/zinc/24/99/95/206249995.db2.gz KJTQKYSIFUTHCE-UHFFFAOYSA-N 1 2 362.433 4.961 1 0 FJAFLO c1cn2nc(-c3ccccc3)cc(Nc3cccc(N4CCCCC4)[nH+]3)c2n1 ZINC000095577502 132215610 /nfs/dbraw/zinc/21/56/10/132215610.db2.gz MKOUOEYIRHMYJE-UHFFFAOYSA-N 1 2 370.460 4.525 1 0 FJAFLO Cc1ccc([NH+]2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1 ZINC000071418520 136139001 /nfs/dbraw/zinc/13/90/01/136139001.db2.gz VJSRKELPFTVDAV-UHFFFAOYSA-N 1 2 358.526 4.859 1 0 FJAFLO COc1cc(Nc2[nH+]cnc3[nH]ccc32)ccc1-c1nc2ccccc2s1 ZINC000040866561 581096150 /nfs/dbraw/zinc/09/61/50/581096150.db2.gz CXJQAZDGOBZGLJ-UHFFFAOYSA-N 1 2 373.441 4.987 1 0 FJAFLO COc1cc(OC)c(Nc2cc(C)[nH+]c3ccc4[nH]cnc4c23)cc1Cl ZINC000039214871 205044406 /nfs/dbraw/zinc/04/44/06/205044406.db2.gz RHFHBWBMKGKMTG-UHFFFAOYSA-N 1 2 368.824 4.834 1 0 FJAFLO Fc1ccc(Nc2ccc(C[N@@H+]3CCO[C@@H](c4ccccc4)C3)cn2)cc1 ZINC000040955148 205086611 /nfs/dbraw/zinc/08/66/11/205086611.db2.gz VEBCMBHWTJSLGC-OAQYLSRUSA-N 1 2 363.436 4.538 1 0 FJAFLO Fc1ccc(Nc2ccc(C[N@H+]3CCO[C@@H](c4ccccc4)C3)cn2)cc1 ZINC000040955148 205086614 /nfs/dbraw/zinc/08/66/14/205086614.db2.gz VEBCMBHWTJSLGC-OAQYLSRUSA-N 1 2 363.436 4.538 1 0 FJAFLO COc1cc(/C=C/c2nc(-c3ccccc3)cn2C)ccc1-n1c[nH+]c(C)c1 ZINC000043171173 205100748 /nfs/dbraw/zinc/10/07/48/205100748.db2.gz WGVNUPKENODMAA-ZRDIBKRKSA-N 1 2 370.456 4.760 1 0 FJAFLO COc1cc(C)[nH+]c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc21 ZINC000013448057 220068807 /nfs/dbraw/zinc/06/88/07/220068807.db2.gz BEQAHAYZXLYPLS-JXMROGBWSA-N 1 2 352.821 4.857 1 0 FJAFLO CC[N@@H+]1CCc2c(Br)ccc3c2[C@@H]1Cc1cc(OC)ccc1O3 ZINC000013805129 220096091 /nfs/dbraw/zinc/09/60/91/220096091.db2.gz VNJVDPRFGIWXFI-INIZCTEOSA-N 1 2 374.278 4.725 1 0 FJAFLO CC[N@H+]1CCc2c(Br)ccc3c2[C@@H]1Cc1cc(OC)ccc1O3 ZINC000013805129 220096093 /nfs/dbraw/zinc/09/60/93/220096093.db2.gz VNJVDPRFGIWXFI-INIZCTEOSA-N 1 2 374.278 4.725 1 0 FJAFLO O=C(O[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000039233063 208208687 /nfs/dbraw/zinc/20/86/87/208208687.db2.gz QQHZTLHIHVYNDQ-KRWDZBQOSA-N 1 2 361.228 4.788 1 0 FJAFLO Fc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(n3cccc3)CC2)cc1 ZINC000043064772 208299889 /nfs/dbraw/zinc/29/98/89/208299889.db2.gz NAGKIWFBALBSMD-UHFFFAOYSA-N 1 2 374.463 4.867 1 0 FJAFLO CC(C)CCNc1nc(NCCCc2ccccc2)c2cc(O)ccc2[nH+]1 ZINC000045324586 208329553 /nfs/dbraw/zinc/32/95/53/208329553.db2.gz DZPJODDRJDUKLY-UHFFFAOYSA-N 1 2 364.493 4.838 1 0 FJAFLO Cc1ccc(-n2cc[nH+]c2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1 ZINC000096937921 222143707 /nfs/dbraw/zinc/14/37/07/222143707.db2.gz IRDKASZLBXOERK-UHFFFAOYSA-N 1 2 360.442 4.557 1 0 FJAFLO CC1(C)c2nnsc2[C@H](c2ccc(F)cc2)[NH2+][C@@H]1c1ccc(F)cc1 ZINC000103277124 222330169 /nfs/dbraw/zinc/33/01/69/222330169.db2.gz QXMYGAOEVFPWOJ-DOTOQJQBSA-N 1 2 357.429 4.528 1 0 FJAFLO CC(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)[nH+]c2c1 ZINC000013560451 220074583 /nfs/dbraw/zinc/07/45/83/220074583.db2.gz RCOPFJSNIYGOMZ-UHFFFAOYSA-N 1 2 357.413 4.904 1 0 FJAFLO C=C1[NH+]=C(c2ccccc2)C(C(=O)OCC)[C@H](CC)C1C(=O)SCC ZINC000100038035 222233442 /nfs/dbraw/zinc/23/34/42/222233442.db2.gz XRXAVFJTJSFNTQ-OQCHKFKFSA-N 1 2 359.491 4.984 1 0 FJAFLO S=c1oc(-c2ccc(Cl)cc2Cl)nn1CNc1cccc[nH+]1 ZINC000103290904 222331872 /nfs/dbraw/zinc/33/18/72/222331872.db2.gz GUOMXKFOZTXSQY-UHFFFAOYSA-N 1 2 353.234 4.644 1 0 FJAFLO CC(C)=C[N@H+]1Cc2ccc(Br)c3[nH]c(=S)n(c32)C[C@@H]1C ZINC000101640322 222279548 /nfs/dbraw/zinc/27/95/48/222279548.db2.gz DMBPVUPMAJOKSE-JTQLQIEISA-N 1 2 352.301 4.589 1 0 FJAFLO CC(C)=C[N@@H+]1Cc2ccc(Br)c3[nH]c(=S)n(c32)C[C@@H]1C ZINC000101640322 222279551 /nfs/dbraw/zinc/27/95/51/222279551.db2.gz DMBPVUPMAJOKSE-JTQLQIEISA-N 1 2 352.301 4.589 1 0 FJAFLO CC1(C)c2nnsc2[C@@H](c2ccc(F)cc2)[NH2+][C@@H]1c1ccc(F)cc1 ZINC000103277126 209251122 /nfs/dbraw/zinc/25/11/22/209251122.db2.gz QXMYGAOEVFPWOJ-NVXWUHKLSA-N 1 2 357.429 4.528 1 0 FJAFLO CCN1CCc2cc(Cl)cc([C@H](c3ccc(F)cc3)n3cc[nH+]c3)c21 ZINC000013489547 220070265 /nfs/dbraw/zinc/07/02/65/220070265.db2.gz ZZVWJQNVTDFWKN-IBGZPJMESA-N 1 2 355.844 4.696 1 0 FJAFLO Cc1[nH+]ccc2c3ccc(OCCC4(C)OCC(C)(C)CO4)cc3[nH]c21 ZINC000013587101 220077180 /nfs/dbraw/zinc/07/71/80/220077180.db2.gz XCWOUIVZSJKBNI-UHFFFAOYSA-N 1 2 354.450 4.583 1 0 FJAFLO CCOc1ccc2[nH+]c(N)nc(N)c2c1Sc1ccc(C(C)(C)C)cc1 ZINC000005884519 207120451 /nfs/dbraw/zinc/12/04/51/207120451.db2.gz RFTIUPXCCSMUID-UHFFFAOYSA-N 1 2 368.506 4.642 1 0 FJAFLO c1ccc2[nH]c(C[NH+]3CCN(c4ccccc4C4CCCCC4)CC3)nc2c1 ZINC000027302966 132916167 /nfs/dbraw/zinc/91/61/67/132916167.db2.gz LPBGUAFZOBNPGK-UHFFFAOYSA-N 1 2 374.532 4.933 1 0 FJAFLO Cc1cccc(-c2nc(C[NH+]3CCN(c4cccc(C)c4C)CC3)co2)c1 ZINC000072183056 136143831 /nfs/dbraw/zinc/14/38/31/136143831.db2.gz PHFHXVGNQONZMB-UHFFFAOYSA-N 1 2 361.489 4.589 1 0 FJAFLO CSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccs1 ZINC000101929992 209231470 /nfs/dbraw/zinc/23/14/70/209231470.db2.gz OQQNORJKJULDQV-CYBMUJFWSA-N 1 2 372.519 4.692 1 0 FJAFLO COc1cc2[nH+]ccc(Oc3cccc(Br)c3)c2cc1OC ZINC000013859503 220097873 /nfs/dbraw/zinc/09/78/73/220097873.db2.gz OVJMXMWWASQPSL-UHFFFAOYSA-N 1 2 360.207 4.807 1 0 in-vivo FJAFLO O=C1c2ccccc2N2O[C@]3([NH+]4CCCC4)CCCC[C@@H]3[C@]12c1ccccc1 ZINC000017218617 207614960 /nfs/dbraw/zinc/61/49/60/207614960.db2.gz RHTNTPVCOFBZJY-QPTUXGOLSA-N 1 2 374.484 4.512 1 0 FJAFLO Cc1ccc2c(c1)[nH+]cn2C1CCN(C(=O)Nc2c(C)cccc2C)CC1 ZINC000035310776 208120815 /nfs/dbraw/zinc/12/08/15/208120815.db2.gz MJWCDILCBXDIKM-UHFFFAOYSA-N 1 2 362.477 4.831 1 0 FJAFLO O=C(O[C@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000039233062 208209281 /nfs/dbraw/zinc/20/92/81/208209281.db2.gz QQHZTLHIHVYNDQ-QGZVFWFLSA-N 1 2 361.228 4.788 1 0 FJAFLO Cc1ccc(Nc2ccc(C[N@@H+]3CCO[C@@H](c4ccccc4)C3)cn2)cc1 ZINC000040972269 208278139 /nfs/dbraw/zinc/27/81/39/208278139.db2.gz BWBSIQMCKKQPHN-JOCHJYFZSA-N 1 2 359.473 4.707 1 0 FJAFLO Cc1ccc(Nc2ccc(C[N@H+]3CCO[C@@H](c4ccccc4)C3)cn2)cc1 ZINC000040972269 208278145 /nfs/dbraw/zinc/27/81/45/208278145.db2.gz BWBSIQMCKKQPHN-JOCHJYFZSA-N 1 2 359.473 4.707 1 0 FJAFLO COC(=O)COc1ccc(-c2c(C)cccc2C)cc1-c1[nH]c(C)c(C)[nH+]1 ZINC000045390931 220970411 /nfs/dbraw/zinc/97/04/11/220970411.db2.gz RBRNSLPGKZOARC-UHFFFAOYSA-N 1 2 364.445 4.529 1 0 FJAFLO Cc1ccc(-c2nc(C[NH+]3CCN(c4cccc(C)c4C)CC3)co2)cc1 ZINC000072101005 136141815 /nfs/dbraw/zinc/14/18/15/136141815.db2.gz IOSKCJZTUDRZST-UHFFFAOYSA-N 1 2 361.489 4.589 1 0 FJAFLO COc1cccc(-c2[nH+]cn(CCc3ccccc3OC)c2C(C)C)c1 ZINC000095565967 209080568 /nfs/dbraw/zinc/08/05/68/209080568.db2.gz XTYGRBKRZSYPAT-UHFFFAOYSA-N 1 2 350.462 4.933 3 0 FJAFLO COc1ccc2cc(Cn3cc[nH+]c3)n(-c3ccc(C(F)(F)F)cc3)c2c1 ZINC000095587027 209082724 /nfs/dbraw/zinc/08/27/24/209082724.db2.gz GODKECLACFPDEO-UHFFFAOYSA-N 1 2 371.362 4.903 1 0 FJAFLO CC1(C)c2nnsc2[C@H](c2ccc(F)cc2)[NH2+][C@H]1c1ccc(F)cc1 ZINC000103277127 209251129 /nfs/dbraw/zinc/25/11/29/209251129.db2.gz QXMYGAOEVFPWOJ-RDJZCZTQSA-N 1 2 357.429 4.528 1 0 FJAFLO Cc1[nH]c2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)nc3C)cc2[nH+]1 ZINC000040405816 208252910 /nfs/dbraw/zinc/25/29/10/208252910.db2.gz XICFBHNSJRGZGR-UHFFFAOYSA-N 1 2 360.392 4.633 1 0 FJAFLO Nc1cc(-c2cccc(Cl)c2)nn1-c1cc[nH+]c2cc(Cl)ccc21 ZINC000045202271 208326847 /nfs/dbraw/zinc/32/68/47/208326847.db2.gz ZTBGSNUAUVPOLX-UHFFFAOYSA-N 1 2 355.228 4.977 1 0 FJAFLO Nc1nc(N)c2c(ccc(Sc3cccc(C(F)(F)F)c3)c2Cl)[nH+]1 ZINC000059719178 221126025 /nfs/dbraw/zinc/12/60/25/221126025.db2.gz GLBVBMOQZBPMQH-UHFFFAOYSA-N 1 2 370.787 4.618 1 0 FJAFLO C[C@@H](c1[nH]c2ccccc2[nH+]1)n1c2ccccc2nc(-c2cccs2)c1=O ZINC000095571436 209080111 /nfs/dbraw/zinc/08/01/11/209080111.db2.gz VLQIPFLGKYPKHQ-ZDUSSCGKSA-N 1 2 372.453 4.611 3 0 FJAFLO C[C@H](c1[nH]c2ccccc2[nH+]1)n1c2ccccc2nc(-c2cccs2)c1=O ZINC000095571437 209080268 /nfs/dbraw/zinc/08/02/68/209080268.db2.gz VLQIPFLGKYPKHQ-CYBMUJFWSA-N 1 2 372.453 4.611 3 0 FJAFLO C[C@@H]1CCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)[nH+]1 ZINC000095571747 209080777 /nfs/dbraw/zinc/08/07/77/209080777.db2.gz OLNOLIZABHZSEW-MRXNPFEDSA-N 1 2 370.460 4.524 1 0 FJAFLO c1ccc2[nH]c([C@H]3c4ccccc4OCC4=[NH+]c5ccccc5CN43)nc2c1 ZINC000095598814 209085276 /nfs/dbraw/zinc/08/52/76/209085276.db2.gz WHFKXZRNKKWHTJ-JOCHJYFZSA-N 1 2 366.424 4.591 3 0 FJAFLO COC(=O)N1CCC2(CCC[N@@H+](c3cccc(-c4ccccc4)c3)C2)CC1 ZINC000004237931 536417124 /nfs/dbraw/zinc/41/71/24/536417124.db2.gz CMQNTGHXNBJZTN-UHFFFAOYSA-N 1 2 364.489 4.802 1 0 FJAFLO COC(=O)N1CCC2(CCC[N@H+](c3cccc(-c4ccccc4)c3)C2)CC1 ZINC000004237931 536417126 /nfs/dbraw/zinc/41/71/26/536417126.db2.gz CMQNTGHXNBJZTN-UHFFFAOYSA-N 1 2 364.489 4.802 1 0 FJAFLO Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)[nH+]1 ZINC000006716617 581091605 /nfs/dbraw/zinc/09/16/05/581091605.db2.gz WFRLFWGASBLYTC-UHFFFAOYSA-N 1 2 373.869 4.508 1 0 in-vitro FJAFLO Cn1c2c(c3cccc(Cl)c31)C[N@H+](CCCOc1ccc(F)cc1)CC2 ZINC000013476844 220069812 /nfs/dbraw/zinc/06/98/12/220069812.db2.gz BERZXAZRUSUWMQ-UHFFFAOYSA-N 1 2 372.871 4.798 1 0 FJAFLO Cn1c2c(c3cccc(Cl)c31)C[N@@H+](CCCOc1ccc(F)cc1)CC2 ZINC000013476844 220069816 /nfs/dbraw/zinc/06/98/16/220069816.db2.gz BERZXAZRUSUWMQ-UHFFFAOYSA-N 1 2 372.871 4.798 1 0 FJAFLO CC(=O)Nc1ccc2nc(Nc3c(C)cccc3Cl)c3c[nH+]cn3c2c1 ZINC000013860312 220098056 /nfs/dbraw/zinc/09/80/56/220098056.db2.gz SNMUOKBMKBBFEG-UHFFFAOYSA-N 1 2 365.824 4.546 1 0 FJAFLO O=S(=O)(Oc1cccc2ccccc21)c1ccc2[nH]c3cc[nH+]cc3c2c1 ZINC000040896531 208274104 /nfs/dbraw/zinc/27/41/04/208274104.db2.gz ODXSPKNVLJCYLA-UHFFFAOYSA-N 1 2 374.421 4.637 1 0 FJAFLO CCOc1ccc(OCC)c(Nc2cc(C)[nH+]c3ccc4[nH]cnc4c23)c1 ZINC000039214866 220859720 /nfs/dbraw/zinc/85/97/20/220859720.db2.gz IABBINJXXXQCFP-UHFFFAOYSA-N 1 2 362.433 4.961 1 0 FJAFLO O=C1Nc2ccc(CNc3cccc[nH+]3)cc2[C@H](c2ccc(Cl)cc2)N1 ZINC000066260131 221243993 /nfs/dbraw/zinc/24/39/93/221243993.db2.gz YYUJODJXSUGNDB-IBGZPJMESA-N 1 2 364.836 4.572 1 0 FJAFLO c1oc2cc(Oc3nc4ccccc4s3)ccc2c1C[NH+]1CCOCC1 ZINC000095593164 209083821 /nfs/dbraw/zinc/08/38/21/209083821.db2.gz NHQCIXXCPKITFT-UHFFFAOYSA-N 1 2 366.442 4.667 1 0 FJAFLO C[N@@H+]1CCc2cc(Br)c(O)cc2[C@@H]1Cc1ccccc1Cl ZINC000045301988 208330583 /nfs/dbraw/zinc/33/05/83/208330583.db2.gz DNBNCVBHGFCTMA-INIZCTEOSA-N 1 2 366.686 4.580 1 0 FJAFLO C[N@H+]1CCc2cc(Br)c(O)cc2[C@@H]1Cc1ccccc1Cl ZINC000045301988 208330588 /nfs/dbraw/zinc/33/05/88/208330588.db2.gz DNBNCVBHGFCTMA-INIZCTEOSA-N 1 2 366.686 4.580 1 0 FJAFLO Nc1[nH+]cnc2c1c(Cc1cccc3ccccc31)nn2C1CCCCC1 ZINC000071295967 221341504 /nfs/dbraw/zinc/34/15/04/221341504.db2.gz LXVCVZIBEYVACX-UHFFFAOYSA-N 1 2 357.461 4.658 1 0 FJAFLO Clc1ccc([C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000072184605 136143769 /nfs/dbraw/zinc/14/37/69/136143769.db2.gz NTKIYDPPTOXAHC-JOCHJYFZSA-N 1 2 363.892 4.647 1 0 FJAFLO Cc1ccc(-c2nc(C[NH+]3CCN(c4cc(C)ccc4C)CC3)co2)cc1 ZINC000072185207 136143845 /nfs/dbraw/zinc/14/38/45/136143845.db2.gz KAAMRBVEHVSZED-UHFFFAOYSA-N 1 2 361.489 4.589 1 0 FJAFLO COC(=O)C[C@@H]1c2ccccc2[NH+]=C(c2ccccc2)N1c1ccccc1 ZINC000026993027 136153395 /nfs/dbraw/zinc/15/33/95/136153395.db2.gz VGFJBDMKRLUSIK-OAQYLSRUSA-N 1 2 356.425 4.889 1 0 FJAFLO COc1ccc(C(=[NH2+])Nc2nc(-c3ccccn3)cc3ccccc32)cc1 ZINC000005853789 207118828 /nfs/dbraw/zinc/11/88/28/207118828.db2.gz NQRACHHGCZAJSD-UHFFFAOYSA-N 1 2 354.413 4.743 1 0 FJAFLO Cc1cc(Nc2ccc(Br)cc2)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214822 208208472 /nfs/dbraw/zinc/20/84/72/208208472.db2.gz WKBIFGUENYFDDO-UHFFFAOYSA-N 1 2 353.223 4.926 1 0 FJAFLO COc1cccc2c(-c3ccc(O)c4c3CC[NH+]=C4)ccc(OC(C)C)c12 ZINC000064447193 221145955 /nfs/dbraw/zinc/14/59/55/221145955.db2.gz QSXDKPKQECLMLL-UHFFFAOYSA-N 1 2 361.441 4.983 1 0 FJAFLO Cc1ccc(-c2nc(C[NH+]3CCN(c4ccc(C)c(C)c4)CC3)co2)cc1 ZINC000072100982 136141874 /nfs/dbraw/zinc/14/18/74/136141874.db2.gz SGBGSUIBGNWNOJ-UHFFFAOYSA-N 1 2 361.489 4.589 1 0 FJAFLO