smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=S)N1CCCC2=C(O1)N=CN2 | NC(=S)N1CCCc2[nH]cnc2O1 | false | CC(C)C1CCCC2CCCC2C1 | c1nc2c([nH]1)CCCNO2 | 198.251 | 51.0281 | 0.1953 | 3 | 2 | 23 | 67.17 |
CCCC1=C(SNC1=O)C1CCC1 | CCCc1c(C2CCC2)s[nH]c1=O | false | CCCC1C(C)CCC1C1CCC1 | O=c1cc(C2CCC2)s[nH]1 | 197.303 | 55.5267 | 2.6564 | 2 | 1 | 28 | 32.86 |
OCC(O)C1=CSC(C=CC=C)=C1 | C=CC=Cc1cc(C(O)CO)cs1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 196.271 | 55.5956 | 1.973 | 3 | 2 | 25 | 40.46 |
C=CC(=C)C1=NN2C(=C)CN=C2S1 | C=CC(=C)C1=NN2C(=C)CN=C2S1 | true | CCC(C)C1CC2CCC(C)C2C1 | C=C1CN=C2SC=NN12 | 191.259 | 57.644 | 1.9742 | 4 | 0 | 22 | 27.96 |
CC1=C(NC(CC#C)C=O)SN=N1 | C#CCC(C=O)Nc1snnc1C | false | CCCC(CC)CC1CCCC1C | c1csnn1 | 195.247 | 51.5707 | 0.84922 | 5 | 1 | 22 | 54.88 |
NC(=S)NN(C(=C)C=C)C(=O)C=C | C=CC(=C)N(NC(N)=S)C(=O)C=C | false | CCC(C)C(CC(C)C)C(C)CC | 197.263 | 56.3011 | 0.4489 | 2 | 2 | 24 | 58.36 | |
CC=CC1CC(CN)C2=C1SC=N2 | CC=CC1CC(CN)c2ncsc21 | false | CCCC1CC(CC)C2CCCC12 | c1nc2c(s1)CCC2 | 194.303 | 56.0814 | 2.2488 | 3 | 1 | 27 | 38.91 |
CS(=O)(=O)OC1(CO)CCCC1=O | CS(=O)(=O)OC1(CO)CCCC1=O | true | CCC1(CC(C)(C)C)CCCC1C | O=C1CCCC1 | 208.235 | 44.6036 | -0.5533 | 5 | 1 | 25 | 80.67 |
CC1=CC2N3C(C4=NSC=C24)C13C | CC1=CC2c3csnc3C3N2C13C | false | CC1CC2C3CCCC3C3C2C13C | C1=CC2C3c4nscc4C1N23 | 190.271 | 51.597 | 2.2731 | 3 | 0 | 23 | 15.9 |
COCC1=C(N=CS1)C(C=C)=NO | C=CC(=NO)c1ncsc1COC | false | CCCC1CCCC1C(CC)CC | c1cscn1 | 198.247 | 51.3475 | 1.6538 | 5 | 1 | 23 | 54.71 |
CC12NNS(=O)(=O)C1N1CC1C2N | CC12NNS(=O)(=O)C1N1CC1C2N | true | CC1C2CC2C2C(C)(C)CCC12C | O=S1(=O)NNC2CC3CN3C21 | 204.255 | 45.8536 | -2.4661 | 5 | 3 | 25 | 87.23 |
NC1C2NC(=S)N(C12)C(=S)NC=C | C=CNC(=S)N1C(=S)NC2C(N)C21 | false | CCCC(C)C1C(C)CC2C(C)C21 | S=C1NC2CC2N1 | 214.319 | 59.0548 | -0.7274 | 3 | 3 | 23 | 53.32 |
CNC1=C(C=CC(C)C=C)N=CS1 | C=CC(C)C=Cc1ncsc1NC | false | CCC(C)CCC1CCCC1CC | c1cscn1 | 194.303 | 60.0557 | 3.0201 | 3 | 1 | 27 | 24.92 |
CC1=C(C2=NNCC2)C(Cl)=C(O)O1 | Cc1oc(O)c(Cl)c1C1=NNCC1 | false | CC1CC(C)C(C2CCCC2)C1C | c1cc(C2=NNCC2)co1 | 200.625 | 49.2765 | 1.64442 | 4 | 2 | 22 | 57.76 |
CCCC1=C(CC)SC(=C1)N1CC1 | CCCc1cc(N2CC2)sc1CC | false | CCCC1CC(C2CC2)CC1CC | c1csc(N2CC2)c1 | 195.331 | 59.905 | 3.083 | 2 | 0 | 30 | 3.01 |
CC1OCC1(C)C1=C(N)SC(C)=N1 | Cc1nc(C2(C)COC2C)c(N)s1 | false | CC1CC(C)C(C2(C)CCC2C)C1 | c1nc(C2COC2)cs1 | 198.291 | 54.0294 | 1.71012 | 4 | 1 | 27 | 48.14 |
CN1CC2=C(CC1=N)SC(CO)=N2 | CN1Cc2nc(CO)sc2CC1=N | false | CCC1CC2CC(C)C(C)CC2C1 | N=C1Cc2scnc2CN1 | 197.263 | 50.9345 | 0.60057 | 4 | 2 | 24 | 60.21 |
CC(CCCO)CS(=O)(=O)NC=N | CC(CCCO)CS(=O)(=O)NC=N | true | CCCCC(C)CC(C)(C)CCC | 208.283 | 51.19 | -0.07853 | 4 | 3 | 29 | 90.25 | |
O=C1CCC2=C1C1NCC2S1(=O)=O | O=C1CCC2=C1C1NCC2S1(=O)=O | true | CC1CCC2C1C1CCC2C1(C)C | O=C1CCC2=C1C1NCC2S1(=O)=O | 199.231 | 45.7655 | -0.6278 | 4 | 1 | 22 | 63.24 |
CCC(N)C1=CCC2=C1C=C(N)S2 | CCC(N)C1=CCc2sc(N)cc21 | false | CCC(C)C1CCC2CC(C)CC21 | C1=Cc2ccsc2C1 | 194.303 | 58.6788 | 2.0071 | 3 | 2 | 27 | 52.04 |
CC1OS(=O)(=O)NCC(=O)C1C=C | C=CC1C(=O)CNS(=O)(=O)OC1C | false | CCC1C(C)CCC(C)(C)CC1C | O=C1CCOS(=O)(=O)NC1 | 205.235 | 46.1635 | -0.3892 | 4 | 1 | 24 | 72.47 |
CCOCS(=O)(=O)N1CC=C(C)C1 | CCOCS(=O)(=O)N1CC=C(C)C1 | true | CCCCC(C)(C)C1CCC(C)C1 | C1=CCNC1 | 205.279 | 50.7428 | 0.5721 | 3 | 0 | 28 | 46.61 |
CC(C)=C(CC=NO)S(=O)(=O)C=O | CC(C)=C(CC=NO)S(=O)(=O)C=O | true | CCCCC(C(C)C)C(C)(C)CC | 205.235 | 48.9398 | 0.7354 | 5 | 1 | 24 | 83.8 | |
CC(C)N1OC(=O)C2=NSC(O)=C12 | CC(C)n1oc(=O)c2nsc(O)c21 | false | CC(C)C1CC(C)C2CCC(C)C12 | O=c1o[nH]c2csnc12 | 200.219 | 48.1958 | 1.3375 | 6 | 1 | 21 | 68.26 |
CNC(=S)N1N=C(NC2CC12)C=O | CNC(=S)N1N=C(C=O)NC2CC21 | false | CCC1CC2CC2C(C(C)CC)C1 | C1=NNC2CC2N1 | 198.251 | 52.3244 | -0.9508 | 4 | 2 | 23 | 56.73 |
CCC12CCNC1C1=NC(=O)SN21 | CCC12CCNC1c1nc(=O)sn12 | false | CCC12CCCC1C1CC(C)CC12 | O=c1nc2n(s1)C1CCNC21 | 197.263 | 49.9997 | 0.4581 | 5 | 1 | 24 | 46.92 |
OC1=C2OC=CCN2C(=O)C(Cl)=C1 | O=c1c(Cl)cc(O)c2n1CC=CO2 | false | CC1CC(C)C2CCCCC2C1C | O=c1cccc2n1CC=CO2 | 199.593 | 47.1448 | 1.1134 | 4 | 1 | 19 | 51.46 |
CCN=C1NC(C)=C(OC2CC2)S1 | CCN=c1[nH]c(C)c(OC2CC2)s1 | false | CCCC1CC(C)C(CC2CC2)C1 | N=c1[nH]cc(OC2CC2)s1 | 198.291 | 53.1607 | 1.84642 | 3 | 1 | 27 | 37.38 |
CN=CNNS(=O)(=O)C(C)(O)C=C | C=CC(C)(O)S(=O)(=O)NNC=NC | false | CCCCCC(C)(C)C(C)(C)CC | 207.255 | 50.428 | -1.037 | 4 | 3 | 26 | 90.79 | |
CCS(=O)(=O)C(C)(C)N=C(N)C#N | CCS(=O)(=O)C(C)(C)N=C(N)C#N | true | CCC(C)CC(C)(C)C(C)(C)CC | 203.267 | 50.7752 | 0.03798 | 4 | 1 | 26 | 96.31 | |
C=C1CC2CC1=NNC(=S)NN=C2 | C=C1CC2C=NNC(=S)NN=C1C2 | false | CC1CCCC2CC(C)C(CC1)C2 | C=C1CC2C=NNC(=S)NN=C1C2 | 194.263 | 56.6604 | 0.7721 | 3 | 2 | 23 | 48.78 |
COC1=C2NC(=O)N=C2NC=C1Cl | COc1c(Cl)c[nH]c2nc(=O)[nH]c1-2 | false | CCC1C(C)CCC2CC(C)CC21 | O=c1nc2[nH]cccc-2[nH]1 | 199.597 | 47.3924 | 0.8648 | 3 | 2 | 19 | 70.77 |
CC1CN1CC1=C(C)SC(=C1)C#N | Cc1sc(C#N)cc1CN1CC1C | false | CCC1CC(C)C(CC2CC2C)C1 | c1cc(CN2CC2)cs1 | 192.287 | 53.643 | 2.1323 | 3 | 0 | 25 | 26.8 |
CN(C1=CSN=C1)C1=NSC(O)=C1 | CN(c1cnsc1)c1cc(O)sn1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1cc(Nc2cnsc2)ns1 | 213.287 | 53.9558 | 2.0731 | 6 | 1 | 20 | 49.25 |
CCC1N=CN(N=C)C2=C1SC=N2 | C=NN1C=NC(CC)c2scnc21 | false | CCC1CCC(CC)C2CCCC12 | C1=NCc2scnc2N1 | 194.263 | 55.666 | 2.0581 | 5 | 0 | 23 | 40.85 |
CC1(N)C2CC1(O)C1=C(Cl)C=NN21 | CC1(N)C2CC1(O)c1c(Cl)cnn12 | false | CC1CCC2C3CC(C)(C12)C3(C)C | c1cc2n(n1)C1CC2C1 | 199.641 | 47.3802 | 0.3999 | 4 | 2 | 23 | 64.07 |
CC1C2C=C(C)S(=O)(=O)NC12CN | CC1=CC2C(C)C2(CN)NS1(=O)=O | false | CCC12CC(C)(C)C(C)CC1C2C | O=S1(=O)C=CC2CC2N1 | 202.279 | 50.2519 | -0.2134 | 3 | 2 | 27 | 72.19 |
CCC1(CNS(N)(=O)=O)CCCN1 | CCC1(CNS(N)(=O)=O)CCCN1 | true | CCC1(CCC(C)(C)C)CCCC1 | C1CCNC1 | 207.299 | 51.3686 | -0.6883 | 3 | 3 | 30 | 84.22 |
COC1C(O)C2N=C3SN=CN3C12 | COC1C(O)C2N=C3SN=CN3C21 | false | CCC1C(C)C2CC3CCCC3C12 | C1=NSC2=NC3CCC3N12 | 199.235 | 49.7368 | -0.5252 | 6 | 1 | 22 | 57.42 |
CC12CS(=O)(=O)C(=C)CC1=NN=C2 | C=C1CC2=NN=CC2(C)CS1(=O)=O | false | CC1CC2CCCC2(C)CC1(C)C | C=C1CC2=NN=CC2CS1(=O)=O | 198.247 | 51.5778 | 0.7653 | 4 | 0 | 23 | 58.86 |
CNC1(C)CNS(=O)(=O)C=CC=C1 | CNC1(C)C=CC=CS(=O)(=O)NC1 | false | CCC1(C)CCCCC(C)(C)CC1 | O=S1(=O)C=CC=CCCN1 | 202.279 | 52.6672 | -0.0326 | 3 | 2 | 27 | 58.2 |
OCC1CN2C=NC3=C(C=NS3)C12 | OCC1CN2C=Nc3sncc3C12 | false | CCC1CC2CCC3CCCC3C12 | C1=Nc2sncc2C2CCN12 | 195.247 | 50.2888 | 0.7817 | 5 | 1 | 22 | 48.72 |
CN1CC=CC=C(C)N(N)S1(=O)=O | CC1=CC=CCN(C)S(=O)(=O)N1N | false | CC1CCCCC(C)C(C)(C)C1C | O=S1(=O)NC=CC=CCN1 | 203.267 | 50.4732 | -0.1877 | 3 | 1 | 26 | 66.64 |
CC(C=O)=C(N)C(C#N)S(C)(=O)=O | CC(C=O)=C(N)C(C#N)S(C)(=O)=O | true | CCC(C)C(C)C(CC)C(C)(C)C | 202.235 | 47.1962 | -0.64522 | 5 | 1 | 23 | 101.02 | |
CC(N)C1(O)CC2(C1)CNC(=S)N2 | CC(N)C1(O)CC2(CNC(=S)N2)C1 | false | CC1CCC2(C1)CC(C)(C(C)C)C2 | S=C1NCC2(CCC2)N1 | 201.295 | 54.3006 | -0.925 | 3 | 4 | 28 | 70.31 |
CCCNC(C)C(C#C)S(O)(=O)=O | C#CC(C(C)NCCC)S(=O)(=O)O | false | CCCCC(C)C(CC)C(C)(C)C | 205.279 | 51.9253 | 0.2641 | 3 | 2 | 28 | 66.4 | |
CC1=C2C(=CS1)N(O)C1=C2N=NO1 | Cc1scc2c1c1nnoc1n2O | false | CC1CCC2C(C)C3CCCC3C12 | c1scc2c1[nH]c1onnc12 | 195.203 | 47.0985 | 1.78472 | 6 | 1 | 18 | 64.08 |
CC1CC2N(C=CC2(C)N)C(=S)N1 | CC1CC2N(C=CC2(C)N)C(=S)N1 | true | CC1CC(C)C2CCC(C)(C)C2C1 | S=C1NCCC2CC=CN12 | 197.307 | 57.1721 | 0.5684 | 2 | 2 | 28 | 41.29 |
CC1NC(=S)N2C(=O)OCC22CC12 | CC1NC(=S)N2C(=O)OCC23CC13 | false | CC1CC(C)C2C(C)CCC23CC13 | O=C1OCC23CC2CNC(=S)N13 | 198.247 | 49.2207 | 0.4739 | 3 | 1 | 23 | 41.57 |
CC=COC=C(C1CN1)S(O)(=O)=O | CC=COC=C(C1CN1)S(=O)(=O)O | false | CCCCCC(C1CC1)C(C)(C)C | C1CN1 | 205.235 | 47.3213 | 0.2376 | 4 | 2 | 24 | 85.54 |
OS(=O)(=O)C1=CNN=CCC2NC12 | O=S(=O)(O)C1=CNN=CCC2NC12 | false | CC(C)(C)C1CCCCCC2CC21 | C1=CC2NC2CC=NN1 | 203.223 | 46.588 | -0.9649 | 5 | 3 | 22 | 100.7 |
CN1C2CC=CC(=O)C2NNC1=S | CN1C(=S)NNC2C(=O)C=CCC21 | false | CC1CCC2C(C)CCCC2C1C | O=C1C=CCC2NC(=S)NNC12 | 197.263 | 52.9724 | -0.4229 | 3 | 2 | 24 | 44.37 |
OC1CS(=O)(=O)N2C(C#N)C12C#C | C#CC12C(O)CS(=O)(=O)N1C2C#N | false | CCC1C2C(C)(C)CC(C)C12CC | O=S1(=O)CCC2CN21 | 198.203 | 42.5976 | -1.72952 | 4 | 1 | 19 | 81.17 |
CCOCC1(NC1CC)S(O)(=O)=O | CCOCC1(S(=O)(=O)O)NC1CC | false | CCCCC1(C(C)(C)C)CC1CC | C1CN1 | 209.267 | 47.9873 | -0.0112 | 4 | 2 | 28 | 85.54 |
OC1=C2C3C=CNC(=S)N3C2=NS1 | Oc1snc2c1C1C=CNC(=S)N21 | false | CC1CCCC2C1C1CCC(C)C21 | S=C1NC=CC2c3csnc3N12 | 211.271 | 53.8725 | 1.1116 | 4 | 2 | 18 | 48.39 |
CCC1=CC(C)C=C(C1)S(C)(=O)=O | CCC1=CC(C)C=C(S(C)(=O)=O)C1 | false | CCC1CC(C)CC(C(C)(C)C)C1 | C1=CCC=CC1 | 200.303 | 55.0818 | 2.2911 | 2 | 0 | 29 | 34.14 |
ON1CCOCCCS(=O)(=O)C1=N | N=C1N(O)CCOCCCS1(=O)=O | false | CC1CCCCCCC(C)(C)C1C | N=C1NCCOCCCS1(=O)=O | 208.239 | 45.442 | -0.55253 | 5 | 2 | 25 | 90.69 |
COC1(COS1(=O)=O)C=CC(C)C | COC1(C=CC(C)C)COS1(=O)=O | false | CCC1(CCC(C)C)CCC1(C)C | O=S1(=O)CCO1 | 206.263 | 48.5898 | 0.9013 | 4 | 0 | 27 | 52.6 |
CNS(=O)(=O)CCNCCC(C)C | CNS(=O)(=O)CCNCCC(C)C | true | CCC(C)(C)CCCCCC(C)C | 208.327 | 55.1712 | 0.1713 | 3 | 2 | 33 | 58.2 | |
OC1CC1N1C=C(CS1(=O)=O)C=O | O=CC1=CN(C2CC2O)S(=O)(=O)C1 | false | CCC1CC(C2CC2C)C(C)(C)C1 | O=S1(=O)CC=CN1C1CC1 | 203.219 | 44.1846 | -1.1522 | 4 | 1 | 22 | 74.68 |
COC1C2C=C(C1N2C)S(C)(=O)=O | COC1C2C=C(S(C)(=O)=O)C1N2C | false | CCC1C2CC(C(C)(C)C)C1C2C | C1=CC2CC1N2 | 203.263 | 49.0628 | -0.3739 | 4 | 0 | 26 | 46.61 |
NCC1=C(SC(=N)N1OC=C)C#C | C#Cc1sc(=N)n(OC=C)c1CN | false | CCCC1C(C)CC(CC)C1CC | N=c1[nH]ccs1 | 195.247 | 50.7671 | 0.04117 | 5 | 2 | 22 | 64.03 |
ClC1=CSC=C1CC1=NCCCN1 | Clc1cscc1CC1=NCCCN1 | false | CC1CCCC1CC1CCCCC1 | c1cc(CC2=NCCCN2)cs1 | 214.721 | 57.9547 | 2.3358 | 3 | 1 | 24 | 24.39 |
CC1NC(=S)NC(=N)OC(=O)C=C1 | CC1C=CC(=O)OC(=N)NC(=S)N1 | false | CC1CCC(C)CC(C)CC(C)C1 | N=C1NC(=S)NCC=CC(=O)O1 | 199.235 | 51.2901 | -0.11323 | 4 | 3 | 22 | 74.21 |
CC(CC(=C)C1=NSC(C)=N1)C#C | C#CC(C)CC(=C)c1nsc(C)n1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1ncsn1 | 192.287 | 56.294 | 2.51912 | 3 | 0 | 25 | 25.78 |
CC12CN1C1C(N)C1NC(=S)NC2 | CC12CNC(=S)NC3C(N)C3N1C2 | false | CC1CCC2(C)CC2C2C(C)C2C1 | S=C1NCC2CN2C2CC2N1 | 198.295 | 54.3988 | -1.3835 | 3 | 3 | 27 | 53.09 |
CN1C2=C(CCC(=C)C1=N)SC=C2 | C=C1CCc2sccc2N(C)C1=N | false | CC1CCC2CCCC2C(C)C1C | C=C1CCc2sccc2NC1=N | 192.287 | 57.9097 | 2.66397 | 2 | 1 | 25 | 27.09 |
CCC1=C(C(Cl)=CO1)C(C)(C)CN | CCc1occ(Cl)c1C(C)(C)CN | false | CCC1CCC(C)C1C(C)(C)CC | c1ccoc1 | 201.697 | 55.1764 | 2.7317 | 2 | 1 | 29 | 39.16 |
CC1=C(O)C2=C(S1)C(=O)NN=C2N | Cc1sc2c(=O)[nH]nc(N)c2c1O | false | CC1CC2C(C)CCC(C)C2C1C | O=c1[nH]ncc2ccsc12 | 197.219 | 51.0549 | 0.58082 | 5 | 3 | 20 | 92 |
CC12COC1(C=O)S(=O)(=O)CC2O | CC12COC1(C=O)S(=O)(=O)CC2O | true | CCC12CCC1(C)C(C)CC2(C)C | O=S1(=O)CCC2COC21 | 206.219 | 42.6476 | -1.2926 | 5 | 1 | 23 | 80.67 |
CN1CC2C3C(O)C(NS2(=O)=O)C13 | CN1CC2C3C(O)C(NS2(=O)=O)C31 | false | CC1CC2C3C(C)C(CC2(C)C)C13 | O=S1(=O)NC2CC3C2NCC31 | 204.251 | 45.5463 | -2.0387 | 4 | 2 | 25 | 69.64 |
CC(O)CS(=O)(=O)C1=NCCN1C | CC(O)CS(=O)(=O)C1=NCCN1C | true | CC(C)CC(C)(C)C1CCCC1C | C1=NCCN1 | 206.267 | 50.3996 | -0.9166 | 5 | 1 | 27 | 69.97 |
CC1C2C3NC1CCOC3S2(=O)=O | CC1C2CCOC3C(N2)C1S3(=O)=O | false | CC1C2CCCC3C(C2)C1C3(C)C | O=S1(=O)C2CC3CCOC1C2N3 | 203.263 | 46.9405 | -0.4937 | 4 | 1 | 26 | 55.4 |
CC1CC(CO)=CNC(=S)N1C=O | CC1CC(CO)=CNC(=S)N1C=O | true | CCC1CCC(C)C(CC)C(C)C1 | S=C1NC=CCCN1 | 200.263 | 52.8845 | -0.0123 | 3 | 2 | 25 | 52.57 |
C=CC12OS(=O)(=O)C3CC1C2C3=C | C=CC12OS(=O)(=O)C3CC1C2C3=C | true | CCC12CC(C)(C)C3CC1C2C3C | C=C1C2C3CC1S(=O)(=O)OC32 | 198.243 | 47.4578 | 0.8457 | 3 | 0 | 23 | 43.37 |
NN=C1SNC2=C1N1CC1COC2 | NN=c1s[nH]c2c1N1CC1COC2 | false | CCC1CCC2CCCC3CC3C12 | N=c1s[nH]c2c1N1CC1COC2 | 198.251 | 49.2101 | -0.4306 | 5 | 2 | 23 | 66.41 |
OC(C=CC#N)C1C2NC(=S)NC12 | N#CC=CC(O)C1C2NC(=S)NC21 | false | CCCCC(C)C1C2CC(C)CC21 | S=C1NC2CC2N1 | 195.247 | 50.6952 | -0.72822 | 3 | 3 | 22 | 68.08 |
OC12CC1C1CS(=O)(=O)NCC2N1 | O=S1(=O)CC2NC(CN1)C1(O)CC21 | false | CC1(C)CCC2CC(C1)C1CC21C | O=S1(=O)CC2NC(CN1)C1CC21 | 204.251 | 45.558 | -1.9892 | 4 | 3 | 25 | 78.43 |
CCC1CC2C(C)CCC2S1(=O)=O | CCC1CC2C(C)CCC2S1(=O)=O | true | CCC1CC2C(C)CCC2C1(C)C | O=S1(=O)CCC2CCCC21 | 202.319 | 53.2918 | 1.9982 | 2 | 0 | 31 | 34.14 |
CNC1=C(C2NC2CO)C(O)=CS1 | CNc1scc(O)c1C1NC1CO | false | CCC1CC1C1C(C)CCC1CC | c1cc(C2CN2)cs1 | 200.263 | 52.281 | 0.5006 | 5 | 4 | 25 | 74.43 |
CC(C)OC1=CN2SN=C(N)C2=C1 | CC(C)Oc1cc2c(N)nsn2c1 | false | CC(C)CC1CC2CCC(C)C2C1 | c1cc2cnsn2c1 | 197.263 | 53.2454 | 1.7652 | 5 | 1 | 24 | 52.55 |
CCC(=O)C(C)(C)N=C1SNC=C1 | CCC(=O)C(C)(C)N=c1cc[nH]s1 | false | CCC(C)C(C)(C)CC1CCCC1 | N=c1cc[nH]s1 | 198.291 | 53.6097 | 1.7346 | 3 | 1 | 27 | 45.22 |
CCN1C(=C)C(=N)NC(=O)NC1=S | C=C1C(=N)NC(=O)NC(=S)N1CC | false | CCC1C(C)CC(C)CC(C)C1C | C=C1NC(=S)NC(=O)NC1=N | 198.251 | 53.5121 | 0.39697 | 3 | 3 | 23 | 68.22 |
CC1CC2OC3CC2C3(C)S1(=O)=O | CC1CC2OC3CC2C3(C)S1(=O)=O | true | CC1CC2CC3CC2C3(C)C1(C)C | O=S1(=O)CCC2OC3CC2C31 | 202.275 | 48.1718 | 0.7394 | 3 | 0 | 27 | 43.37 |
OCC1COC2=CCNS(=O)(=O)C12 | O=S1(=O)NCC=C2OCC(CO)C21 | false | CCC1CCC2CCCC(C)(C)C12 | O=S1(=O)NCC=C2OCCC21 | 205.235 | 45.3213 | -1.1894 | 4 | 2 | 24 | 75.63 |
CC(O)C1(CC1)N1C(=O)CNC1=S | CC(O)C1(N2C(=O)CNC2=S)CC1 | false | CC1CCC(C)C1C1(C(C)C)CC1 | O=C1CNC(=S)N1C1CC1 | 200.263 | 51.0925 | -0.3835 | 3 | 2 | 25 | 52.57 |
CCC1=NSN(C(=N)C#CC)C1=O | CC#CC(=N)n1snc(CC)c1=O | false | CCCC(C)C1CCC(CC)C1C | O=c1cns[nH]1 | 195.247 | 52.3267 | 0.71587 | 5 | 1 | 22 | 58.74 |
CCC(C)(O)C1=C(NC)SC(=O)O1 | CCC(C)(O)c1oc(=O)sc1NC | false | CCC1CC(C)CC1C(C)(C)CC | O=c1occs1 | 203.263 | 52.2635 | 1.3605 | 5 | 2 | 26 | 62.47 |
CCOC1=CCCC1(C)NC(N)=S | CCOC1=CCCC1(C)NC(N)=S | true | CCCC1CCCC1(C)CC(C)C | C1=CCCC1 | 200.307 | 57.2691 | 1.2925 | 2 | 2 | 29 | 47.28 |
ON1N=CC2=C1NC1=CSC=C1O2 | On1ncc2c1Nc1cscc1O2 | false | CC1CCC2CC3CCCC3CC12 | c1scc2c1Nc1[nH]ncc1O2 | 195.203 | 47.0872 | 2.0312 | 6 | 2 | 18 | 59.31 |
OC1CC1C1ONC(=S)N(O1)C=C | C=CN1OC(C2CC2O)ONC1=S | false | CCC1CC(C2CC2C)CCC1C | S=C1NOC(C2CC2)ON1 | 202.235 | 47.8415 | -0.1099 | 4 | 2 | 23 | 53.96 |
CC(=C)C(N)=C1CC=C(C)S1(=O)=O | C=C(C)C(N)=C1CC=C(C)S1(=O)=O | false | CC(C)C(C)C1CCC(C)C1(C)C | C=C1CC=CS1(=O)=O | 199.275 | 53.3212 | 1.4551 | 3 | 1 | 26 | 60.16 |
C=COC1=CC2=CS(=O)(=O)NC2C1 | C=COC1=CC2=CS(=O)(=O)NC2C1 | true | CCCC1CC2CC(C)(C)CC2C1 | O=S1(=O)C=C2C=CCC2N1 | 199.231 | 47.9085 | 0.6196 | 3 | 1 | 22 | 55.4 |
C=C1CS(=O)(=O)COC2CC1C=C2 | C=C1CS(=O)(=O)COC2C=CC1C2 | false | CC1CC(C)(C)CCC2CCC1C2 | C=C1CS(=O)(=O)COC2C=CC1C2 | 200.259 | 49.9138 | 0.8898 | 3 | 0 | 25 | 43.37 |
O=S1(=O)C=C(CC=CC#N)C2CN12 | N#CC=CCC1=CS(=O)(=O)N2CC12 | false | CCCCCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2CN21 | 196.231 | 46.8668 | 0.36778 | 3 | 0 | 21 | 60.94 |
CC1(O)CC(CO)(C1)C1=NSN=N1 | CC1(O)CC(CO)(c2nnsn2)C1 | false | CCC1(C2CCCC2)CC(C)(C)C1 | C1CC(c2nnsn2)C1 | 201.251 | 46.3256 | -0.292 | 6 | 2 | 24 | 79.13 |
CC1=C2C(OCCONC2=N)=NS1 | Cc1snc2c1C(=N)NOCCO2 | false | CC1CCCCCC2CCC(C)C12 | N=C1NOCCOc2nscc21 | 199.235 | 48.2624 | 0.69049 | 5 | 2 | 22 | 67.23 |
N=C1NC2=C(NN1C1CC1)C=CS2 | N=C1Nc2sccc2NN1C1CC1 | false | CC1CC2CCCC2CC1C1CC1 | N=C1Nc2sccc2NN1C1CC1 | 194.263 | 54.1521 | 1.89967 | 3 | 3 | 23 | 51.15 |
CC1N(C)C(=S)NOC(C=C)C1=O | C=CC1ONC(=S)N(C)C(C)C1=O | false | CCC1CCC(C)C(C)C(C)C1C | O=C1CNC(=S)NOC1 | 200.263 | 53.0357 | 0.2501 | 3 | 1 | 25 | 41.57 |
CC12NC(CCC1=O)C1=C2SN=N1 | CC12NC(CCC1=O)c1nnsc12 | false | CC1CCC2CC1(C)C1CCCC21 | O=C1CCC2NC1c1snnc12 | 195.247 | 47.3787 | 0.7605 | 5 | 1 | 22 | 54.88 |
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