Spaces:
Sleeping
Sleeping
| CCOC1=C(C=CC(=C1)C2C(=C(NC(=O)N2)C)C(=O)OCC3=CC=CC=C3)O | |
| MOE2013 3D | |
| 50 52 0 0 1 0 0 0 0 0999 V2000 | |
| 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.5000 0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2540 -1.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7540 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5070 -2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0070 -2.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.7540 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0000 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5000 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.7460 1.3180 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | |
| -8.2460 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.9930 2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.2390 3.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.7390 3.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9860 5.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9930 2.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.4930 2.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.0000 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.2540 -1.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.5000 0.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.2540 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.7540 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -13.5000 0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -15.0000 0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -15.7540 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -15.0070 -2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -13.5070 -2.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7610 -3.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3660 1.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3620 -0.5150 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3620 -0.5150 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8130 0.5500 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8130 0.5500 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.5500 -3.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.8340 -1.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9570 0.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.7460 1.3180 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.7420 4.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9830 2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.8540 3.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.8580 2.1140 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.8580 2.1140 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.9410 -1.8140 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.9410 -1.8140 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.9570 0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -15.5370 0.9790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -16.8340 -1.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -15.5500 -3.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.9700 -3.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3140 -4.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 0 0 0 | |
| 1 29 1 0 0 0 0 | |
| 1 30 1 0 0 0 0 | |
| 1 31 1 0 0 0 0 | |
| 2 3 1 0 0 0 0 | |
| 2 32 1 0 0 0 0 | |
| 2 33 1 0 0 0 0 | |
| 3 4 1 0 0 0 0 | |
| 4 5 1 0 0 0 0 | |
| 4 9 2 0 0 0 0 | |
| 5 6 2 0 0 0 0 | |
| 5 28 1 0 0 0 0 | |
| 6 7 1 0 0 0 0 | |
| 6 34 1 0 0 0 0 | |
| 7 8 2 0 0 0 0 | |
| 7 35 1 0 0 0 0 | |
| 8 9 1 0 0 0 0 | |
| 8 10 1 0 0 0 0 | |
| 9 36 1 0 0 0 0 | |
| 10 11 1 0 0 0 0 | |
| 10 16 1 0 0 0 0 | |
| 10 37 1 0 0 0 0 | |
| 11 12 2 0 0 0 0 | |
| 11 18 1 0 0 0 0 | |
| 12 13 1 0 0 0 0 | |
| 12 17 1 0 0 0 0 | |
| 13 14 1 0 0 0 0 | |
| 13 38 1 0 0 0 0 | |
| 14 15 2 0 0 0 0 | |
| 14 16 1 0 0 0 0 | |
| 16 39 1 0 0 0 0 | |
| 17 40 1 0 0 0 0 | |
| 17 41 1 0 0 0 0 | |
| 17 42 1 0 0 0 0 | |
| 18 19 2 0 0 0 0 | |
| 18 20 1 0 0 0 0 | |
| 20 21 1 0 0 0 0 | |
| 21 22 1 0 0 0 0 | |
| 21 43 1 0 0 0 0 | |
| 21 44 1 0 0 0 0 | |
| 22 23 1 0 0 0 0 | |
| 22 27 2 0 0 0 0 | |
| 23 24 2 0 0 0 0 | |
| 23 45 1 0 0 0 0 | |
| 24 25 1 0 0 0 0 | |
| 24 46 1 0 0 0 0 | |
| 25 26 2 0 0 0 0 | |
| 25 47 1 0 0 0 0 | |
| 26 27 1 0 0 0 0 | |
| 26 48 1 0 0 0 0 | |
| 27 49 1 0 0 0 0 | |
| 28 50 1 0 0 0 0 | |
| M END | |
| > <PUBCHEM_CID> | |
| 647137 | |
| > <AID_623870> | |
| 1 | |
| > <AID_624168> | |
| 0 | |
| > <AID_651704> | |
| 0 | |
| > <AID_651724> | |
| 0 | |
| > <AID_651725> | |
| 1 | |
| > <AID_743445> | |
| 0 | |
| > <apol> | |
| 57.839447 | |
| > <ast_fraglike> | |
| 0 | |
| > <ast_fraglike_ext> | |
| 0 | |
| > <ast_violation> | |
| 3 | |
| > <ast_violation_ext> | |
| 4 | |
| > <a_acc> | |
| 4 | |
| > <a_acid> | |
| 0 | |
| > <a_aro> | |
| 12 | |
| > <a_base> | |
| 0 | |
| > <a_count> | |
| 50 | |
| > <a_don> | |
| 3 | |
| > <a_donacc> | |
| 7 | |
| > <a_heavy> | |
| 28 | |
| > <a_hyd> | |
| 19 | |
| > <a_IC> | |
| 78.237007 | |
| > <a_ICM> | |
| 1.5647402 | |
| > <a_nB> | |
| 0 | |
| > <a_nBr> | |
| 0 | |
| > <a_nC> | |
| 21 | |
| > <a_nCl> | |
| 0 | |
| > <a_nF> | |
| 0 | |
| > <a_nH> | |
| 22 | |
| > <a_nI> | |
| 0 | |
| > <a_nN> | |
| 2 | |
| > <a_nO> | |
| 5 | |
| > <a_nP> | |
| 0 | |
| > <a_nS> | |
| 0 | |
| > <balabanJ> | |
| 1.6398129 | |
| > <BCUT_PEOE_0> | |
| -2.5153315 | |
| > <BCUT_PEOE_1> | |
| -0.58115858 | |
| > <BCUT_PEOE_2> | |
| 0.60481751 | |
| > <BCUT_PEOE_3> | |
| 2.5180147 | |
| > <BCUT_SLOGP_0> | |
| -2.6526048 | |
| > <BCUT_SLOGP_1> | |
| -0.49769348 | |
| > <BCUT_SLOGP_2> | |
| 0.7041927 | |
| > <BCUT_SLOGP_3> | |
| 2.5524986 | |
| > <BCUT_SMR_0> | |
| -2.2223039 | |
| > <BCUT_SMR_1> | |
| -0.4129194 | |
| > <BCUT_SMR_2> | |
| 0.76842338 | |
| > <BCUT_SMR_3> | |
| 2.7996469 | |
| > <bpol> | |
| 31.118553 | |
| > <b_1rotN> | |
| 6 | |
| > <b_1rotR> | |
| 0.2 | |
| > <b_ar> | |
| 12 | |
| > <b_count> | |
| 52 | |
| > <b_double> | |
| 3 | |
| > <b_heavy> | |
| 30 | |
| > <b_max1len> | |
| 3 | |
| > <b_rotN> | |
| 7 | |
| > <b_rotR> | |
| 0.23333333 | |
| > <b_single> | |
| 37 | |
| > <b_triple> | |
| 0 | |
| > <chi0> | |
| 20.095648 | |
| > <chi0v> | |
| 15.690573 | |
| > <chi0v_C> | |
| 12.610366 | |
| > <chi0_C> | |
| 14.26722 | |
| > <chi1> | |
| 13.490402 | |
| > <chi1v> | |
| 8.9428568 | |
| > <chi1v_C> | |
| 6.2867279 | |
| > <chi1_C> | |
| 8.3088617 | |
| > <chiral> | |
| 1 | |
| > <chiral_u> | |
| 1 | |
| > <density> | |
| 0.75177294 | |
| > <diameter> | |
| 14 | |
| > <FCharge> | |
| 0 | |
| > <GCUT_PEOE_0> | |
| -0.81038898 | |
| > <GCUT_PEOE_1> | |
| -0.41063136 | |
| > <GCUT_PEOE_2> | |
| 0.072610401 | |
| > <GCUT_PEOE_3> | |
| 2.6465776 | |
| > <GCUT_SLOGP_0> | |
| -1.1612686 | |
| > <GCUT_SLOGP_1> | |
| -0.29761007 | |
| > <GCUT_SLOGP_2> | |
| 0.15570027 | |
| > <GCUT_SLOGP_3> | |
| 2.7239218 | |
| > <GCUT_SMR_0> | |
| -0.51368308 | |
| > <GCUT_SMR_1> | |
| -0.21069193 | |
| > <GCUT_SMR_2> | |
| 0.16198702 | |
| > <GCUT_SMR_3> | |
| 2.9144654 | |
| > <Kier1> | |
| 22.68 | |
| > <Kier2> | |
| 10.857822 | |
| > <Kier3> | |
| 6.016376 | |
| > <KierA1> | |
| 16.478287 | |
| > <KierA2> | |
| 7.7882009 | |
| > <KierA3> | |
| 4.2761731 | |
| > <KierFlex> | |
| 4.583436 | |
| > <lip_acc> | |
| 7 | |
| > <lip_don> | |
| 3 | |
| > <lip_druglike> | |
| 1 | |
| > <lip_violation> | |
| 0 | |
| > <logP(o/w)> | |
| 3.1949999 | |
| > <logS> | |
| -4.3010998 | |
| > <mr> | |
| 10.485927 | |
| > <mutagenic> | |
| 0 | |
| > <nmol> | |
| 1 | |
| > <opr_brigid> | |
| 18 | |
| > <opr_leadlike> | |
| 1 | |
| > <opr_nring> | |
| 3 | |
| > <opr_nrot> | |
| 6 | |
| > <opr_violation> | |
| 0 | |
| > <PC+> | |
| 0 | |
| > <PC-> | |
| 0 | |
| > <PEOE_PC+> | |
| 2.6595845 | |
| > <PEOE_PC-> | |
| -2.6595845 | |
| > <PEOE_RPC+> | |
| 0.12069526 | |
| > <PEOE_RPC-> | |
| 0.13433246 | |
| > <PEOE_VSA+0> | |
| 32.291866 | |
| > <PEOE_VSA+1> | |
| 90.707108 | |
| > <PEOE_VSA+2> | |
| 16.917038 | |
| > <PEOE_VSA+3> | |
| 17.238026 | |
| > <PEOE_VSA+4> | |
| 10.324173 | |
| > <PEOE_VSA+5> | |
| 14.708499 | |
| > <PEOE_VSA+6> | |
| 17.440542 | |
| > <PEOE_VSA-0> | |
| 66.422241 | |
| > <PEOE_VSA-1> | |
| 73.529427 | |
| > <PEOE_VSA-2> | |
| 0 | |
| > <PEOE_VSA-3> | |
| 0 | |
| > <PEOE_VSA-4> | |
| 13.566921 | |
| > <PEOE_VSA-5> | |
| 13.566921 | |
| > <PEOE_VSA-6> | |
| 13.048835 | |
| > <PEOE_VSA_FHYD> | |
| 0.78234792 | |
| > <PEOE_VSA_FNEG> | |
| 0.47433534 | |
| > <PEOE_VSA_FPNEG> | |
| 0.10581027 | |
| > <PEOE_VSA_FPOL> | |
| 0.21765205 | |
| > <PEOE_VSA_FPOS> | |
| 0.52566469 | |
| > <PEOE_VSA_FPPOS> | |
| 0.11184178 | |
| > <PEOE_VSA_HYD> | |
| 297.10571 | |
| > <PEOE_VSA_NEG> | |
| 180.13434 | |
| > <PEOE_VSA_PNEG> | |
| 40.182674 | |
| > <PEOE_VSA_POL> | |
| 82.655891 | |
| > <PEOE_VSA_POS> | |
| 199.62726 | |
| > <PEOE_VSA_PPOS> | |
| 42.473213 | |
| > <petitjean> | |
| 0.5 | |
| > <petitjeanSC> | |
| 1 | |
| > <Q_PC+> | |
| 0 | |
| > <Q_PC-> | |
| 0 | |
| > <Q_RPC+> | |
| 0 | |
| > <Q_RPC-> | |
| 0 | |
| > <Q_VSA_FHYD> | |
| 1 | |
| > <Q_VSA_FNEG> | |
| 0 | |
| > <Q_VSA_FPNEG> | |
| 0 | |
| > <Q_VSA_FPOL> | |
| 0 | |
| > <Q_VSA_FPOS> | |
| 1 | |
| > <Q_VSA_FPPOS> | |
| 0 | |
| > <Q_VSA_HYD> | |
| 379.7616 | |
| > <Q_VSA_NEG> | |
| 0 | |
| > <Q_VSA_PNEG> | |
| 0 | |
| > <Q_VSA_POL> | |
| 0 | |
| > <Q_VSA_POS> | |
| 379.7616 | |
| > <Q_VSA_PPOS> | |
| 0 | |
| > <radius> | |
| 7 | |
| > <reactive> | |
| 0 | |
| > <rings> | |
| 3 | |
| > <RPC+> | |
| 0 | |
| > <RPC-> | |
| 0 | |
| > <rsynth> | |
| 1 | |
| > <SlogP> | |
| 3.5241001 | |
| > <SlogP_VSA0> | |
| 72.406616 | |
| > <SlogP_VSA1> | |
| 12.57542 | |
| > <SlogP_VSA2> | |
| 34.862103 | |
| > <SlogP_VSA3> | |
| 20.926258 | |
| > <SlogP_VSA4> | |
| 6.37115 | |
| > <SlogP_VSA5> | |
| 5.9423227 | |
| > <SlogP_VSA6> | |
| 0 | |
| > <SlogP_VSA7> | |
| 141.14548 | |
| > <SlogP_VSA8> | |
| 3.9819686 | |
| > <SlogP_VSA9> | |
| 121.92736 | |
| > <SMR> | |
| 10.29382 | |
| > <SMR_VSA0> | |
| 58.724319 | |
| > <SMR_VSA1> | |
| 36.385113 | |
| > <SMR_VSA2> | |
| 36.0215 | |
| > <SMR_VSA3> | |
| 26.782297 | |
| > <SMR_VSA4> | |
| 0 | |
| > <SMR_VSA5> | |
| 162.07173 | |
| > <SMR_VSA6> | |
| 33.501678 | |
| > <SMR_VSA7> | |
| 66.652031 | |
| > <TPSA> | |
| 96.889999 | |
| > <VAdjEq> | |
| 0.38983503 | |
| > <VAdjMa> | |
| 5.9068904 | |
| > <VDistEq> | |
| 3.5165384 | |
| > <VDistMa> | |
| 9.3373442 | |
| > <vdw_area> | |
| 379.7616 | |
| > <vdw_vol> | |
| 508.68552 | |
| > <vsa_acc> | |
| 29.637598 | |
| > <vsa_acid> | |
| 0 | |
| > <vsa_base> | |
| 0 | |
| > <vsa_don> | |
| 11.365152 | |
| > <vsa_hyd> | |
| 266.34357 | |
| > <vsa_other> | |
| 34.652798 | |
| > <vsa_pol> | |
| 54.569672 | |
| > <Weight> | |
| 382.41599 | |
| > <weinerPath> | |
| 2083 | |
| > <weinerPol> | |
| 44 | |
| > <zagreb> | |
| 142 | |
| $$$$ | |
| COCC1=CC(=O)N=C(N1)NC2=NC3=CC=CC=C3O2 | |
| MOE2013 3D | |
| 32 34 0 0 0 0 0 0 0 0999 V2000 | |
| 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3040 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5980 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9020 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9110 2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2150 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2240 4.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.5090 2.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.5000 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1960 -0.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.7940 -0.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.0980 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.2640 2.1840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.7330 2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.4910 3.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.9910 3.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -13.7330 2.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.9750 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.4750 1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.4640 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8240 0.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0620 -0.6260 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0620 -0.6260 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5940 -0.6450 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5940 -0.6450 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9790 2.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1900 -1.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.7880 -1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.9570 4.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -13.5370 4.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -14.8130 2.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -13.5090 0.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 0 0 0 | |
| 1 21 1 0 0 0 0 | |
| 1 22 1 0 0 0 0 | |
| 1 23 1 0 0 0 0 | |
| 2 3 1 0 0 0 0 | |
| 3 4 1 0 0 0 0 | |
| 3 24 1 0 0 0 0 | |
| 3 25 1 0 0 0 0 | |
| 4 5 2 0 0 0 0 | |
| 4 10 1 0 0 0 0 | |
| 5 6 1 0 0 0 0 | |
| 5 26 1 0 0 0 0 | |
| 6 7 2 0 0 0 0 | |
| 6 8 1 0 0 0 0 | |
| 8 9 2 0 0 0 0 | |
| 9 10 1 0 0 0 0 | |
| 9 11 1 0 0 0 0 | |
| 10 27 1 0 0 0 0 | |
| 11 12 1 0 0 0 0 | |
| 11 28 1 0 0 0 0 | |
| 12 13 2 0 0 0 0 | |
| 12 20 1 0 0 0 0 | |
| 13 14 1 0 0 0 0 | |
| 14 15 1 0 0 0 0 | |
| 14 19 2 0 0 0 0 | |
| 15 16 2 0 0 0 0 | |
| 15 29 1 0 0 0 0 | |
| 16 17 1 0 0 0 0 | |
| 16 30 1 0 0 0 0 | |
| 17 18 2 0 0 0 0 | |
| 17 31 1 0 0 0 0 | |
| 18 19 1 0 0 0 0 | |
| 18 32 1 0 0 0 0 | |
| 19 20 1 0 0 0 0 | |
| M END | |
| > <PUBCHEM_CID> | |
| 659163 | |
| > <AID_623870> | |
| 1 | |
| > <AID_624168> | |
| 0 | |
| > <AID_651704> | |
| 0 | |
| > <AID_651724> | |
| 1 | |
| > <AID_651725> | |
| 1 | |
| > <AID_743445> | |
| 0 | |
| > <apol> | |
| 37.687515 | |
| > <ast_fraglike> | |
| 0 | |
| > <ast_fraglike_ext> | |
| 0 | |
| > <ast_violation> | |
| 1 | |
| > <ast_violation_ext> | |
| 2 | |
| > <a_acc> | |
| 4 | |
| > <a_acid> | |
| 0 | |
| > <a_aro> | |
| 9 | |
| > <a_base> | |
| 0 | |
| > <a_count> | |
| 32 | |
| > <a_don> | |
| 2 | |
| > <a_donacc> | |
| 6 | |
| > <a_heavy> | |
| 20 | |
| > <a_hyd> | |
| 9 | |
| > <a_IC> | |
| 56.119846 | |
| > <a_ICM> | |
| 1.7537452 | |
| > <a_nB> | |
| 0 | |
| > <a_nBr> | |
| 0 | |
| > <a_nC> | |
| 13 | |
| > <a_nCl> | |
| 0 | |
| > <a_nF> | |
| 0 | |
| > <a_nH> | |
| 12 | |
| > <a_nI> | |
| 0 | |
| > <a_nN> | |
| 4 | |
| > <a_nO> | |
| 3 | |
| > <a_nP> | |
| 0 | |
| > <a_nS> | |
| 0 | |
| > <balabanJ> | |
| 1.50175 | |
| > <BCUT_PEOE_0> | |
| -2.4206314 | |
| > <BCUT_PEOE_1> | |
| -0.60837847 | |
| > <BCUT_PEOE_2> | |
| 0.55857211 | |
| > <BCUT_PEOE_3> | |
| 2.3845785 | |
| > <BCUT_SLOGP_0> | |
| -2.5755231 | |
| > <BCUT_SLOGP_1> | |
| -0.48620221 | |
| > <BCUT_SLOGP_2> | |
| 0.66101271 | |
| > <BCUT_SLOGP_3> | |
| 2.3246801 | |
| > <BCUT_SMR_0> | |
| -2.1344154 | |
| > <BCUT_SMR_1> | |
| -0.43067643 | |
| > <BCUT_SMR_2> | |
| 0.73717558 | |
| > <BCUT_SMR_3> | |
| 2.6772757 | |
| > <bpol> | |
| 21.868484 | |
| > <b_1rotN> | |
| 3 | |
| > <b_1rotR> | |
| 0.13636364 | |
| > <b_ar> | |
| 10 | |
| > <b_count> | |
| 34 | |
| > <b_double> | |
| 3 | |
| > <b_heavy> | |
| 22 | |
| > <b_max1len> | |
| 4 | |
| > <b_rotN> | |
| 4 | |
| > <b_rotR> | |
| 0.18181819 | |
| > <b_single> | |
| 21 | |
| > <b_triple> | |
| 0 | |
| > <chi0> | |
| 13.949383 | |
| > <chi0v> | |
| 10.71303 | |
| > <chi0v_C> | |
| 7.5938582 | |
| > <chi0_C> | |
| 8.7067423 | |
| > <chi1> | |
| 9.7415152 | |
| > <chi1v> | |
| 5.961977 | |
| > <chi1v_C> | |
| 2.7582538 | |
| > <chi1_C> | |
| 3.8745749 | |
| > <chiral> | |
| 0 | |
| > <chiral_u> | |
| 0 | |
| > <density> | |
| 0.80039984 | |
| > <diameter> | |
| 11 | |
| > <FCharge> | |
| 0 | |
| > <GCUT_PEOE_0> | |
| -0.81339431 | |
| > <GCUT_PEOE_1> | |
| -0.45359945 | |
| > <GCUT_PEOE_2> | |
| 0.043729361 | |
| > <GCUT_PEOE_3> | |
| 2.3204591 | |
| > <GCUT_SLOGP_0> | |
| -1.1421663 | |
| > <GCUT_SLOGP_1> | |
| -0.34284902 | |
| > <GCUT_SLOGP_2> | |
| 0.12919004 | |
| > <GCUT_SLOGP_3> | |
| 2.3622427 | |
| > <GCUT_SMR_0> | |
| -0.49876869 | |
| > <GCUT_SMR_1> | |
| -0.20224665 | |
| > <GCUT_SMR_2> | |
| 0.17754041 | |
| > <GCUT_SMR_3> | |
| 2.6126106 | |
| > <Kier1> | |
| 14.917356 | |
| > <Kier2> | |
| 6.8400002 | |
| > <Kier3> | |
| 3.8144045 | |
| > <KierA1> | |
| 10.235072 | |
| > <KierA2> | |
| 4.5909109 | |
| > <KierA3> | |
| 2.5191016 | |
| > <KierFlex> | |
| 2.3494151 | |
| > <lip_acc> | |
| 7 | |
| > <lip_don> | |
| 2 | |
| > <lip_druglike> | |
| 1 | |
| > <lip_violation> | |
| 0 | |
| > <logP(o/w)> | |
| 1.964 | |
| > <logS> | |
| -4.0048699 | |
| > <mr> | |
| 7.1770344 | |
| > <mutagenic> | |
| 0 | |
| > <nmol> | |
| 1 | |
| > <opr_brigid> | |
| 16 | |
| > <opr_leadlike> | |
| 1 | |
| > <opr_nring> | |
| 3 | |
| > <opr_nrot> | |
| 4 | |
| > <opr_violation> | |
| 0 | |
| > <PC+> | |
| 0 | |
| > <PC-> | |
| 0 | |
| > <PEOE_PC+> | |
| 2.2069185 | |
| > <PEOE_PC-> | |
| -2.2069185 | |
| > <PEOE_RPC+> | |
| 0.13782415 | |
| > <PEOE_RPC-> | |
| 0.1915153 | |
| > <PEOE_VSA+0> | |
| 43.952114 | |
| > <PEOE_VSA+1> | |
| 57.605152 | |
| > <PEOE_VSA+2> | |
| 6.6995511 | |
| > <PEOE_VSA+3> | |
| 25.696545 | |
| > <PEOE_VSA+4> | |
| 15.681574 | |
| > <PEOE_VSA+5> | |
| 12.949531 | |
| > <PEOE_VSA+6> | |
| 17.440542 | |
| > <PEOE_VSA-0> | |
| 24.509808 | |
| > <PEOE_VSA-1> | |
| 24.509808 | |
| > <PEOE_VSA-2> | |
| 0 | |
| > <PEOE_VSA-3> | |
| 11.365152 | |
| > <PEOE_VSA-4> | |
| 0 | |
| > <PEOE_VSA-5> | |
| 13.703812 | |
| > <PEOE_VSA-6> | |
| 5.1444035 | |
| > <PEOE_VSA_FHYD> | |
| 0.74959362 | |
| > <PEOE_VSA_FNEG> | |
| 0.30561444 | |
| > <PEOE_VSA_FPNEG> | |
| 0.072700612 | |
| > <PEOE_VSA_FPOL> | |
| 0.25040641 | |
| > <PEOE_VSA_FPOS> | |
| 0.69438559 | |
| > <PEOE_VSA_FPPOS> | |
| 0.17770579 | |
| > <PEOE_VSA_HYD> | |
| 194.33813 | |
| > <PEOE_VSA_NEG> | |
| 79.232986 | |
| > <PEOE_VSA_PNEG> | |
| 18.848215 | |
| > <PEOE_VSA_POL> | |
| 64.919861 | |
| > <PEOE_VSA_POS> | |
| 180.02501 | |
| > <PEOE_VSA_PPOS> | |
| 46.071648 | |
| > <petitjean> | |
| 0.45454547 | |
| > <petitjeanSC> | |
| 0.83333331 | |
| > <Q_PC+> | |
| 0 | |
| > <Q_PC-> | |
| 0 | |
| > <Q_RPC+> | |
| 0 | |
| > <Q_RPC-> | |
| 0 | |
| > <Q_VSA_FHYD> | |
| 1 | |
| > <Q_VSA_FNEG> | |
| 0 | |
| > <Q_VSA_FPNEG> | |
| 0 | |
| > <Q_VSA_FPOL> | |
| 0 | |
| > <Q_VSA_FPOS> | |
| 1 | |
| > <Q_VSA_FPPOS> | |
| 0 | |
| > <Q_VSA_HYD> | |
| 259.258 | |
| > <Q_VSA_NEG> | |
| 0 | |
| > <Q_VSA_PNEG> | |
| 0 | |
| > <Q_VSA_POL> | |
| 0 | |
| > <Q_VSA_POS> | |
| 259.258 | |
| > <Q_VSA_PPOS> | |
| 0 | |
| > <radius> | |
| 6 | |
| > <reactive> | |
| 0 | |
| > <rings> | |
| 3 | |
| > <RPC+> | |
| 0 | |
| > <RPC-> | |
| 0 | |
| > <rsynth> | |
| 1 | |
| > <SlogP> | |
| 1.2558 | |
| > <SlogP_VSA0> | |
| 18.01075 | |
| > <SlogP_VSA1> | |
| 41.954155 | |
| > <SlogP_VSA2> | |
| 34.862103 | |
| > <SlogP_VSA3> | |
| 20.926258 | |
| > <SlogP_VSA4> | |
| 0 | |
| > <SlogP_VSA5> | |
| 64.433495 | |
| > <SlogP_VSA6> | |
| 0 | |
| > <SlogP_VSA7> | |
| 95.196266 | |
| > <SlogP_VSA8> | |
| 0 | |
| > <SlogP_VSA9> | |
| 4.591166 | |
| > <SMR> | |
| 7.3168402 | |
| > <SMR_VSA0> | |
| 44.36945 | |
| > <SMR_VSA1> | |
| 33.57106 | |
| > <SMR_VSA2> | |
| 18.01075 | |
| > <SMR_VSA3> | |
| 2.7567475 | |
| > <SMR_VSA4> | |
| 29.582264 | |
| > <SMR_VSA5> | |
| 88.215919 | |
| > <SMR_VSA6> | |
| 28.084135 | |
| > <SMR_VSA7> | |
| 35.383869 | |
| > <TPSA> | |
| 88.75 | |
| > <VAdjEq> | |
| 0.49991596 | |
| > <VAdjMa> | |
| 5.4594316 | |
| > <VDistEq> | |
| 3.2402687 | |
| > <VDistMa> | |
| 8.330287 | |
| > <vdw_area> | |
| 259.258 | |
| > <vdw_vol> | |
| 340.15997 | |
| > <vsa_acc> | |
| 27.435829 | |
| > <vsa_acid> | |
| 0 | |
| > <vsa_base> | |
| 0 | |
| > <vsa_don> | |
| 11.365152 | |
| > <vsa_hyd> | |
| 150.15848 | |
| > <vsa_other> | |
| 57.033924 | |
| > <vsa_pol> | |
| 38.80098 | |
| > <Weight> | |
| 272.26401 | |
| > <weinerPath> | |
| 862 | |
| > <weinerPol> | |
| 27 | |
| > <zagreb> | |
| 104 | |
| $$$$ | |
| COC1=CC=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=N4 | |
| MOE2013 3D | |
| 36 39 0 0 0 0 0 0 0 0999 V2000 | |
| 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3050 0.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5980 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9030 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1960 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1840 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8800 -2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.5860 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.4780 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.7820 -1.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.0760 -2.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.5060 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.3780 -3.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.4870 -4.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.0640 -3.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.7590 -4.5600 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.4660 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.9800 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.9850 0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.4600 2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.9290 2.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.9240 1.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.4500 -0.1440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.8230 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0630 -0.6260 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0630 -0.6260 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.9110 1.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.1360 0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.8720 -3.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6470 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9190 -4.1100 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.9190 -4.1100 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.9270 0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.7440 2.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.2710 3.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -13.9820 1.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 0 0 0 | |
| 1 24 1 0 0 0 0 | |
| 1 25 1 0 0 0 0 | |
| 1 26 1 0 0 0 0 | |
| 2 3 1 0 0 0 0 | |
| 3 4 1 0 0 0 0 | |
| 3 8 2 0 0 0 0 | |
| 4 5 2 0 0 0 0 | |
| 4 27 1 0 0 0 0 | |
| 5 6 1 0 0 0 0 | |
| 5 28 1 0 0 0 0 | |
| 6 7 2 0 0 0 0 | |
| 6 9 1 0 0 0 0 | |
| 7 8 1 0 0 0 0 | |
| 7 29 1 0 0 0 0 | |
| 8 30 1 0 0 0 0 | |
| 9 10 2 0 0 0 0 | |
| 9 17 1 0 0 0 0 | |
| 10 11 1 0 0 0 0 | |
| 11 12 1 0 0 0 0 | |
| 11 15 1 0 0 0 0 | |
| 12 13 2 0 0 0 0 | |
| 12 18 1 0 0 0 0 | |
| 13 14 1 0 0 0 0 | |
| 14 15 2 0 0 0 0 | |
| 15 16 1 0 0 0 0 | |
| 16 17 1 0 0 0 0 | |
| 17 31 1 0 0 0 0 | |
| 17 32 1 0 0 0 0 | |
| 18 19 1 0 0 0 0 | |
| 18 23 2 0 0 0 0 | |
| 19 20 2 0 0 0 0 | |
| 19 33 1 0 0 0 0 | |
| 20 21 1 0 0 0 0 | |
| 20 34 1 0 0 0 0 | |
| 21 22 2 0 0 0 0 | |
| 21 35 1 0 0 0 0 | |
| 22 23 1 0 0 0 0 | |
| 22 36 1 0 0 0 0 | |
| M END | |
| > <PUBCHEM_CID> | |
| 663229 | |
| > <AID_623870> | |
| 1 | |
| > <AID_624168> | |
| 0 | |
| > <AID_651704> | |
| 0 | |
| > <AID_651724> | |
| 0 | |
| > <AID_651725> | |
| 1 | |
| > <AID_743445> | |
| 0 | |
| > <apol> | |
| 46.030308 | |
| > <ast_fraglike> | |
| 0 | |
| > <ast_fraglike_ext> | |
| 0 | |
| > <ast_violation> | |
| 2 | |
| > <ast_violation_ext> | |
| 2 | |
| > <a_acc> | |
| 5 | |
| > <a_acid> | |
| 0 | |
| > <a_aro> | |
| 17 | |
| > <a_base> | |
| 0 | |
| > <a_count> | |
| 36 | |
| > <a_don> | |
| 0 | |
| > <a_donacc> | |
| 5 | |
| > <a_heavy> | |
| 23 | |
| > <a_hyd> | |
| 14 | |
| > <a_IC> | |
| 62.401943 | |
| > <a_ICM> | |
| 1.7333874 | |
| > <a_nB> | |
| 0 | |
| > <a_nBr> | |
| 0 | |
| > <a_nC> | |
| 16 | |
| > <a_nCl> | |
| 0 | |
| > <a_nF> | |
| 0 | |
| > <a_nH> | |
| 13 | |
| > <a_nI> | |
| 0 | |
| > <a_nN> | |
| 5 | |
| > <a_nO> | |
| 1 | |
| > <a_nP> | |
| 0 | |
| > <a_nS> | |
| 1 | |
| > <balabanJ> | |
| 1.3616484 | |
| > <BCUT_PEOE_0> | |
| -2.3281677 | |
| > <BCUT_PEOE_1> | |
| -0.59345317 | |
| > <BCUT_PEOE_2> | |
| 0.6350385 | |
| > <BCUT_PEOE_3> | |
| 2.364583 | |
| > <BCUT_SLOGP_0> | |
| -2.3476791 | |
| > <BCUT_SLOGP_1> | |
| -0.51716053 | |
| > <BCUT_SLOGP_2> | |
| 0.72668195 | |
| > <BCUT_SLOGP_3> | |
| 2.4201143 | |
| > <BCUT_SMR_0> | |
| -2.0049913 | |
| > <BCUT_SMR_1> | |
| -0.43608925 | |
| > <BCUT_SMR_2> | |
| 0.8555432 | |
| > <BCUT_SMR_3> | |
| 2.7099359 | |
| > <bpol> | |
| 23.027691 | |
| > <b_1rotN> | |
| 3 | |
| > <b_1rotR> | |
| 0.11538462 | |
| > <b_ar> | |
| 17 | |
| > <b_count> | |
| 39 | |
| > <b_double> | |
| 1 | |
| > <b_heavy> | |
| 26 | |
| > <b_max1len> | |
| 2 | |
| > <b_rotN> | |
| 3 | |
| > <b_rotR> | |
| 0.11538462 | |
| > <b_single> | |
| 21 | |
| > <b_triple> | |
| 0 | |
| > <chi0> | |
| 15.648053 | |
| > <chi0v> | |
| 13.19497 | |
| > <chi0v_C> | |
| 9.3259087 | |
| > <chi0_C> | |
| 10.828063 | |
| > <chi1> | |
| 11.347668 | |
| > <chi1v> | |
| 8.0542059 | |
| > <chi1v_C> | |
| 3.9635956 | |
| > <chi1_C> | |
| 5.6161566 | |
| > <chiral> | |
| 0 | |
| > <chiral_u> | |
| 0 | |
| > <density> | |
| 0.79493457 | |
| > <diameter> | |
| 13 | |
| > <FCharge> | |
| 0 | |
| > <GCUT_PEOE_0> | |
| -0.78929299 | |
| > <GCUT_PEOE_1> | |
| -0.40548247 | |
| > <GCUT_PEOE_2> | |
| 0.071036659 | |
| > <GCUT_PEOE_3> | |
| 2.4119036 | |
| > <GCUT_SLOGP_0> | |
| -0.88680387 | |
| > <GCUT_SLOGP_1> | |
| -0.32871112 | |
| > <GCUT_SLOGP_2> | |
| 0.14862588 | |
| > <GCUT_SLOGP_3> | |
| 2.5056441 | |
| > <GCUT_SMR_0> | |
| -0.48337597 | |
| > <GCUT_SMR_1> | |
| -0.20062897 | |
| > <GCUT_SMR_2> | |
| 0.20616829 | |
| > <GCUT_SMR_3> | |
| 2.7290978 | |
| > <Kier1> | |
| 16.467455 | |
| > <Kier2> | |
| 7.4861112 | |
| > <Kier3> | |
| 3.52 | |
| > <KierA1> | |
| 12.116801 | |
| > <KierA2> | |
| 5.4252324 | |
| > <KierA3> | |
| 2.5216534 | |
| > <KierFlex> | |
| 2.8581071 | |
| > <lip_acc> | |
| 6 | |
| > <lip_don> | |
| 0 | |
| > <lip_druglike> | |
| 1 | |
| > <lip_violation> | |
| 0 | |
| > <logP(o/w)> | |
| 3.0910599 | |
| > <logS> | |
| -5.40201 | |
| > <mr> | |
| 9.0072889 | |
| > <mutagenic> | |
| 0 | |
| > <nmol> | |
| 1 | |
| > <opr_brigid> | |
| 22 | |
| > <opr_leadlike> | |
| 1 | |
| > <opr_nring> | |
| 4 | |
| > <opr_nrot> | |
| 3 | |
| > <opr_violation> | |
| 0 | |
| > <PC+> | |
| 0 | |
| > <PC-> | |
| 0 | |
| > <PEOE_PC+> | |
| 1.5721713 | |
| > <PEOE_PC-> | |
| -1.5721713 | |
| > <PEOE_RPC+> | |
| 0.13536167 | |
| > <PEOE_RPC-> | |
| 0.2212939 | |
| > <PEOE_VSA+0> | |
| 60.951721 | |
| > <PEOE_VSA+1> | |
| 62.077316 | |
| > <PEOE_VSA+2> | |
| 6.6995511 | |
| > <PEOE_VSA+3> | |
| 0 | |
| > <PEOE_VSA+4> | |
| 24.357187 | |
| > <PEOE_VSA+5> | |
| 0 | |
| > <PEOE_VSA+6> | |
| 0 | |
| > <PEOE_VSA-0> | |
| 51.228157 | |
| > <PEOE_VSA-1> | |
| 56.52533 | |
| > <PEOE_VSA-2> | |
| 18.842079 | |
| > <PEOE_VSA-3> | |
| 9.4210396 | |
| > <PEOE_VSA-4> | |
| 0 | |
| > <PEOE_VSA-5> | |
| 5.6825762 | |
| > <PEOE_VSA-6> | |
| 2.503756 | |
| > <PEOE_VSA_FHYD> | |
| 0.89089924 | |
| > <PEOE_VSA_FNEG> | |
| 0.48343411 | |
| > <PEOE_VSA_FPNEG> | |
| 0.027444325 | |
| > <PEOE_VSA_FPOL> | |
| 0.10910074 | |
| > <PEOE_VSA_FPOS> | |
| 0.51656592 | |
| > <PEOE_VSA_FPPOS> | |
| 0.081656419 | |
| > <PEOE_VSA_HYD> | |
| 265.74518 | |
| > <PEOE_VSA_NEG> | |
| 144.20294 | |
| > <PEOE_VSA_PNEG> | |
| 8.1863317 | |
| > <PEOE_VSA_POL> | |
| 32.543518 | |
| > <PEOE_VSA_POS> | |
| 154.08577 | |
| > <PEOE_VSA_PPOS> | |
| 24.357187 | |
| > <petitjean> | |
| 0.46153846 | |
| > <petitjeanSC> | |
| 0.85714287 | |
| > <Q_PC+> | |
| 0 | |
| > <Q_PC-> | |
| 0 | |
| > <Q_RPC+> | |
| 0 | |
| > <Q_RPC-> | |
| 0 | |
| > <Q_VSA_FHYD> | |
| 1 | |
| > <Q_VSA_FNEG> | |
| 0 | |
| > <Q_VSA_FPNEG> | |
| 0 | |
| > <Q_VSA_FPOL> | |
| 0 | |
| > <Q_VSA_FPOS> | |
| 1 | |
| > <Q_VSA_FPPOS> | |
| 0 | |
| > <Q_VSA_HYD> | |
| 298.2887 | |
| > <Q_VSA_NEG> | |
| 0 | |
| > <Q_VSA_PNEG> | |
| 0 | |
| > <Q_VSA_POL> | |
| 0 | |
| > <Q_VSA_POS> | |
| 298.2887 | |
| > <Q_VSA_PPOS> | |
| 0 | |
| > <radius> | |
| 7 | |
| > <reactive> | |
| 0 | |
| > <rings> | |
| 4 | |
| > <RPC+> | |
| 0 | |
| > <RPC-> | |
| 0 | |
| > <rsynth> | |
| 1 | |
| > <SlogP> | |
| 2.7068 | |
| > <SlogP_VSA0> | |
| 10.999887 | |
| > <SlogP_VSA1> | |
| 54.644863 | |
| > <SlogP_VSA2> | |
| 0 | |
| > <SlogP_VSA3> | |
| 17.233564 | |
| > <SlogP_VSA4> | |
| 3.185575 | |
| > <SlogP_VSA5> | |
| 52.739956 | |
| > <SlogP_VSA6> | |
| 0 | |
| > <SlogP_VSA7> | |
| 145.80132 | |
| > <SlogP_VSA8> | |
| 0 | |
| > <SlogP_VSA9> | |
| 37.462971 | |
| > <SMR> | |
| 8.8907003 | |
| > <SMR_VSA0> | |
| 0 | |
| > <SMR_VSA1> | |
| 79.55101 | |
| > <SMR_VSA2> | |
| 0.69307917 | |
| > <SMR_VSA3> | |
| 8.4290028 | |
| > <SMR_VSA4> | |
| 5.0846677 | |
| > <SMR_VSA5> | |
| 140.71664 | |
| > <SMR_VSA6> | |
| 19.990313 | |
| > <SMR_VSA7> | |
| 67.603409 | |
| > <TPSA> | |
| 65.190002 | |
| > <VAdjEq> | |
| 0.46357921 | |
| > <VAdjMa> | |
| 5.7004399 | |
| > <VDistEq> | |
| 3.3765216 | |
| > <VDistMa> | |
| 8.7367792 | |
| > <vdw_area> | |
| 298.2887 | |
| > <vdw_vol> | |
| 406.80078 | |
| > <vsa_acc> | |
| 36.449451 | |
| > <vsa_acid> | |
| 0 | |
| > <vsa_base> | |
| 0 | |
| > <vsa_don> | |
| 0 | |
| > <vsa_hyd> | |
| 221.52917 | |
| > <vsa_other> | |
| 31.056738 | |
| > <vsa_pol> | |
| 36.449451 | |
| > <Weight> | |
| 323.38 | |
| > <weinerPath> | |
| 1227 | |
| > <weinerPol> | |
| 36 | |
| > <zagreb> | |
| 124 | |
| $$$$ | |
| C1C(=NN2C(=NN=C2S1)C3=CC=CC=N3)C4=CC5=C(C=C4)OCO5 | |
| MOE2013 3D | |
| 35 39 0 0 0 0 0 0 0 0999 V2000 | |
| 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7510 -1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2510 -1.2970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0000 0.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4670 0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6230 1.8070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2520 2.4160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.2490 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7490 1.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.5820 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.2720 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3870 -3.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.8130 -2.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.1240 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.0090 -0.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0020 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4980 -2.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2470 -3.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4960 -5.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0040 -5.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7530 -3.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4990 -6.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.8700 -5.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7140 -4.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6290 -0.0010 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6290 -0.0010 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2450 -2.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.1630 -4.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.6160 -3.4150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.1510 -0.8920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0390 -1.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.5450 -6.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.8330 -3.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4150 -6.0190 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4150 -6.0190 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 2 1 0 0 0 0 | |
| 1 9 1 0 0 0 0 | |
| 1 25 1 0 0 0 0 | |
| 1 26 1 0 0 0 0 | |
| 2 3 2 0 0 0 0 | |
| 2 16 1 0 0 0 0 | |
| 3 4 1 0 0 0 0 | |
| 4 5 1 0 0 0 0 | |
| 4 8 1 0 0 0 0 | |
| 5 6 2 0 0 0 0 | |
| 5 10 1 0 0 0 0 | |
| 6 7 1 0 0 0 0 | |
| 7 8 2 0 0 0 0 | |
| 8 9 1 0 0 0 0 | |
| 10 11 1 0 0 0 0 | |
| 10 15 2 0 0 0 0 | |
| 11 12 2 0 0 0 0 | |
| 11 27 1 0 0 0 0 | |
| 12 13 1 0 0 0 0 | |
| 12 28 1 0 0 0 0 | |
| 13 14 2 0 0 0 0 | |
| 13 29 1 0 0 0 0 | |
| 14 15 1 0 0 0 0 | |
| 14 30 1 0 0 0 0 | |
| 16 17 1 0 0 0 0 | |
| 16 21 2 0 0 0 0 | |
| 17 18 2 0 0 0 0 | |
| 17 31 1 0 0 0 0 | |
| 18 19 1 0 0 0 0 | |
| 18 24 1 0 0 0 0 | |
| 19 20 2 0 0 0 0 | |
| 19 22 1 0 0 0 0 | |
| 20 21 1 0 0 0 0 | |
| 20 32 1 0 0 0 0 | |
| 21 33 1 0 0 0 0 | |
| 22 23 1 0 0 0 0 | |
| 23 24 1 0 0 0 0 | |
| 23 34 1 0 0 0 0 | |
| 23 35 1 0 0 0 0 | |
| M END | |
| > <PUBCHEM_CID> | |
| 663334 | |
| > <AID_623870> | |
| 0 | |
| > <AID_624168> | |
| 0 | |
| > <AID_651704> | |
| 0 | |
| > <AID_651724> | |
| 1 | |
| > <AID_651725> | |
| 1 | |
| > <AID_743445> | |
| 0 | |
| > <apol> | |
| 45.498722 | |
| > <ast_fraglike> | |
| 0 | |
| > <ast_fraglike_ext> | |
| 0 | |
| > <ast_violation> | |
| 2 | |
| > <ast_violation_ext> | |
| 2 | |
| > <a_acc> | |
| 6 | |
| > <a_acid> | |
| 0 | |
| > <a_aro> | |
| 17 | |
| > <a_base> | |
| 0 | |
| > <a_count> | |
| 35 | |
| > <a_don> | |
| 0 | |
| > <a_donacc> | |
| 6 | |
| > <a_heavy> | |
| 24 | |
| > <a_hyd> | |
| 13 | |
| > <a_IC> | |
| 63.861519 | |
| > <a_ICM> | |
| 1.8246148 | |
| > <a_nB> | |
| 0 | |
| > <a_nBr> | |
| 0 | |
| > <a_nC> | |
| 16 | |
| > <a_nCl> | |
| 0 | |
| > <a_nF> | |
| 0 | |
| > <a_nH> | |
| 11 | |
| > <a_nI> | |
| 0 | |
| > <a_nN> | |
| 5 | |
| > <a_nO> | |
| 2 | |
| > <a_nP> | |
| 0 | |
| > <a_nS> | |
| 1 | |
| > <balabanJ> | |
| 1.2384093 | |
| > <BCUT_PEOE_0> | |
| -2.3147283 | |
| > <BCUT_PEOE_1> | |
| -0.61703229 | |
| > <BCUT_PEOE_2> | |
| 0.6259886 | |
| > <BCUT_PEOE_3> | |
| 2.3898153 | |
| > <BCUT_SLOGP_0> | |
| -2.3441787 | |
| > <BCUT_SLOGP_1> | |
| -0.52995229 | |
| > <BCUT_SLOGP_2> | |
| 0.73315334 | |
| > <BCUT_SLOGP_3> | |
| 2.4807706 | |
| > <BCUT_SMR_0> | |
| -1.9866908 | |
| > <BCUT_SMR_1> | |
| -0.45420852 | |
| > <BCUT_SMR_2> | |
| 0.85191137 | |
| > <BCUT_SMR_3> | |
| 2.7192662 | |
| > <bpol> | |
| 22.757277 | |
| > <b_1rotN> | |
| 2 | |
| > <b_1rotR> | |
| 0.071428575 | |
| > <b_ar> | |
| 17 | |
| > <b_count> | |
| 39 | |
| > <b_double> | |
| 1 | |
| > <b_heavy> | |
| 28 | |
| > <b_max1len> | |
| 2 | |
| > <b_rotN> | |
| 2 | |
| > <b_rotR> | |
| 0.071428575 | |
| > <b_single> | |
| 21 | |
| > <b_triple> | |
| 0 | |
| > <chi0> | |
| 15.93251 | |
| > <chi0v> | |
| 13.232975 | |
| > <chi0v_C> | |
| 8.9556656 | |
| > <chi0_C> | |
| 10.405413 | |
| > <chi1> | |
| 11.882143 | |
| > <chi1v> | |
| 8.3440981 | |
| > <chi1v_C> | |
| 3.8802624 | |
| > <chi1_C> | |
| 5.4494896 | |
| > <chiral> | |
| 0 | |
| > <chiral_u> | |
| 0 | |
| > <density> | |
| 0.83595479 | |
| > <diameter> | |
| 12 | |
| > <FCharge> | |
| 0 | |
| > <GCUT_PEOE_0> | |
| -0.76781088 | |
| > <GCUT_PEOE_1> | |
| -0.41252381 | |
| > <GCUT_PEOE_2> | |
| 0.058337852 | |
| > <GCUT_PEOE_3> | |
| 2.4422171 | |
| > <GCUT_SLOGP_0> | |
| -0.94362813 | |
| > <GCUT_SLOGP_1> | |
| -0.37127146 | |
| > <GCUT_SLOGP_2> | |
| 0.15153576 | |
| > <GCUT_SLOGP_3> | |
| 2.5410361 | |
| > <GCUT_SMR_0> | |
| -0.49705788 | |
| > <GCUT_SMR_1> | |
| -0.20175369 | |
| > <GCUT_SMR_2> | |
| 0.21130706 | |
| > <GCUT_SMR_3> | |
| 2.7536004 | |
| > <Kier1> | |
| 16.193878 | |
| > <Kier2> | |
| 6.9575 | |
| > <Kier3> | |
| 3.1283472 | |
| > <KierA1> | |
| 12.08137 | |
| > <KierA2> | |
| 5.1193485 | |
| > <KierA3> | |
| 2.2790089 | |
| > <KierFlex> | |
| 2.5770311 | |
| > <lip_acc> | |
| 7 | |
| > <lip_don> | |
| 0 | |
| > <lip_druglike> | |
| 1 | |
| > <lip_violation> | |
| 0 | |
| > <logP(o/w)> | |
| 2.84006 | |
| > <logS> | |
| -5.3067298 | |
| > <mr> | |
| 8.965724 | |
| > <mutagenic> | |
| 0 | |
| > <nmol> | |
| 1 | |
| > <opr_brigid> | |
| 26 | |
| > <opr_leadlike> | |
| 1 | |
| > <opr_nring> | |
| 5 | |
| > <opr_nrot> | |
| 2 | |
| > <opr_violation> | |
| 1 | |
| > <PC+> | |
| 0 | |
| > <PC-> | |
| 0 | |
| > <PEOE_PC+> | |
| 1.789091 | |
| > <PEOE_PC-> | |
| -1.789091 | |
| > <PEOE_RPC+> | |
| 0.11894964 | |
| > <PEOE_RPC-> | |
| 0.17609572 | |
| > <PEOE_VSA+0> | |
| 38.162601 | |
| > <PEOE_VSA+1> | |
| 45.088024 | |
| > <PEOE_VSA+2> | |
| 23.61659 | |
| > <PEOE_VSA+3> | |
| 21.201273 | |
| > <PEOE_VSA+4> | |
| 24.357187 | |
| > <PEOE_VSA+5> | |
| 0 | |
| > <PEOE_VSA+6> | |
| 0 | |
| > <PEOE_VSA-0> | |
| 49.019615 | |
| > <PEOE_VSA-1> | |
| 44.270424 | |
| > <PEOE_VSA-2> | |
| 18.842079 | |
| > <PEOE_VSA-3> | |
| 9.4210396 | |
| > <PEOE_VSA-4> | |
| 0 | |
| > <PEOE_VSA-5> | |
| 5.6825762 | |
| > <PEOE_VSA-6> | |
| 5.0075121 | |
| > <PEOE_VSA_FHYD> | |
| 0.8768841 | |
| > <PEOE_VSA_FNEG> | |
| 0.46455106 | |
| > <PEOE_VSA_FPNEG> | |
| 0.037552707 | |
| > <PEOE_VSA_FPOL> | |
| 0.12311591 | |
| > <PEOE_VSA_FPOS> | |
| 0.53544897 | |
| > <PEOE_VSA_FPPOS> | |
| 0.085563213 | |
| > <PEOE_VSA_HYD> | |
| 249.62164 | |
| > <PEOE_VSA_NEG> | |
| 132.24326 | |
| > <PEOE_VSA_PNEG> | |
| 10.690088 | |
| > <PEOE_VSA_POL> | |
| 35.047276 | |
| > <PEOE_VSA_POS> | |
| 152.42567 | |
| > <PEOE_VSA_PPOS> | |
| 24.357187 | |
| > <petitjean> | |
| 0.5 | |
| > <petitjeanSC> | |
| 1 | |
| > <Q_PC+> | |
| 0 | |
| > <Q_PC-> | |
| 0 | |
| > <Q_RPC+> | |
| 0 | |
| > <Q_RPC-> | |
| 0 | |
| > <Q_VSA_FHYD> | |
| 1 | |
| > <Q_VSA_FNEG> | |
| 0 | |
| > <Q_VSA_FPNEG> | |
| 0 | |
| > <Q_VSA_FPOL> | |
| 0 | |
| > <Q_VSA_FPOS> | |
| 1 | |
| > <Q_VSA_FPPOS> | |
| 0 | |
| > <Q_VSA_HYD> | |
| 284.66891 | |
| > <Q_VSA_NEG> | |
| 0 | |
| > <Q_VSA_PNEG> | |
| 0 | |
| > <Q_VSA_POL> | |
| 0 | |
| > <Q_VSA_POS> | |
| 284.66891 | |
| > <Q_VSA_PPOS> | |
| 0 | |
| > <radius> | |
| 6 | |
| > <reactive> | |
| 0 | |
| > <rings> | |
| 5 | |
| > <RPC+> | |
| 0 | |
| > <RPC-> | |
| 0 | |
| > <rsynth> | |
| 1 | |
| > <SlogP> | |
| 2.4268999 | |
| > <SlogP_VSA0> | |
| 21.999775 | |
| > <SlogP_VSA1> | |
| 54.644863 | |
| > <SlogP_VSA2> | |
| 0 | |
| > <SlogP_VSA3> | |
| 40.217678 | |
| > <SlogP_VSA4> | |
| 3.185575 | |
| > <SlogP_VSA5> | |
| 17.356087 | |
| > <SlogP_VSA6> | |
| 0 | |
| > <SlogP_VSA7> | |
| 128.15813 | |
| > <SlogP_VSA8> | |
| 0 | |
| > <SlogP_VSA9> | |
| 42.706398 | |
| > <SMR> | |
| 8.8478003 | |
| > <SMR_VSA0> | |
| 0 | |
| > <SMR_VSA1> | |
| 90.550896 | |
| > <SMR_VSA2> | |
| 0.69307917 | |
| > <SMR_VSA3> | |
| 13.672431 | |
| > <SMR_VSA4> | |
| 5.0846677 | |
| > <SMR_VSA5> | |
| 123.07346 | |
| > <SMR_VSA6> | |
| 42.974422 | |
| > <SMR_VSA7> | |
| 32.21954 | |
| > <TPSA> | |
| 74.419998 | |
| > <VAdjEq> | |
| 0.46012789 | |
| > <VAdjMa> | |
| 5.8073549 | |
| > <VDistEq> | |
| 3.3524947 | |
| > <VDistMa> | |
| 8.8675566 | |
| > <vdw_area> | |
| 284.66891 | |
| > <vdw_vol> | |
| 403.56607 | |
| > <vsa_acc> | |
| 38.953209 | |
| > <vsa_acid> | |
| 0 | |
| > <vsa_base> | |
| 0 | |
| > <vsa_don> | |
| 0 | |
| > <vsa_hyd> | |
| 178.52078 | |
| > <vsa_other> | |
| 59.365192 | |
| > <vsa_pol> | |
| 38.953209 | |
| > <Weight> | |
| 337.36301 | |
| > <weinerPath> | |
| 1340 | |
| > <weinerPol> | |
| 38 | |
| > <zagreb> | |
| 136 | |
| $$$$ | |