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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CC=CC2CC1N2 | O=S1(=O)CC=CC2CC1N2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)CC=CC2CC1N2 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CCC1=NN2C=NSC2=C1 | CCc1cc2sncn2n1 | false | CCC1CC2CCCC2C1 | c1cc2sncn2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
C=C1C(=N)NS(=O)(=O)C1=O | C=C1C(=N)NS(=O)(=O)C1=O | true | CC1CC(C)(C)C(C)C1C | C=C1C(=N)NS(=O)(=O)C1=O | 160.154 | 33.9292 | -1.02053 | 4 | 2 | 14 | 87.09 |
COS(=O)(=O)C1CN1N=C | C=NN1CC1S(=O)(=O)OC | false | CCC1CC1C(C)(C)CC | C1CN1 | 164.186 | 35.9718 | -0.7801 | 5 | 0 | 18 | 58.74 |
CC(=O)C1=C(N)C(Cl)=CN1 | CC(=O)c1[nH]cc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 40.2196 | 1.4529 | 2 | 2 | 17 | 58.88 |
CC(C)CS(=O)(=O)NN=C | C=NNS(=O)(=O)CC(C)C | false | CCCC(C)(C)CC(C)C | 164.23 | 41.3095 | 0.1774 | 3 | 1 | 22 | 58.53 | |
C=CCNCC1=NC=NS1 | C=CCNCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 155.226 | 41.8127 | 0.8137 | 4 | 1 | 19 | 37.81 |
CC1=C(N)SN=C1NC=O | Cc1c(NC=O)nsc1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.198 | 40.9501 | 0.60202 | 4 | 2 | 17 | 68.01 |
COC=CN1CCNC1=S | COC=CN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 158.226 | 43.4557 | 0.2941 | 2 | 1 | 20 | 24.5 |
CC1(C)NC(CO)S1(=O)=O | CC1(C)NC(CO)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
CNC(C)C1=NNC(=O)S1 | CNC(C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 159.214 | 40.2094 | 0.1118 | 4 | 2 | 19 | 57.78 |
CC1=C(N)N=C(CC=C)S1 | C=CCc1nc(N)c(C)s1 | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 154.238 | 45.1644 | 1.76222 | 3 | 1 | 20 | 38.91 |
O=CN1CC=CNS1(=O)=O | O=CN1CC=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NC=CCN1 | 162.17 | 33.9655 | -1.1935 | 3 | 1 | 16 | 66.48 |
CC#CCS(=O)(=O)C1CO1 | CC#CCS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 46.67 |
CC(C)C1=NOC(C)=C1Cl | Cc1onc(C(C)C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 159.616 | 40.339 | 2.75982 | 2 | 0 | 20 | 26.03 |
CC1=C2CN=CN2C(=O)S1 | Cc1sc(=O)n2c1CN=C2 | false | CC1CC(C)C2CCCC12 | O=c1scc2n1C=NC2 | 154.194 | 40.91 | 0.60822 | 4 | 0 | 16 | 34.36 |
O=S1(=O)CC2=NC=NC2=C1 | O=S1(=O)C=C2N=CN=C2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2N=CN=C2C1 | 156.166 | 37.7968 | -0.2609 | 4 | 0 | 14 | 58.86 |
CC1(CN1C=O)S(C)(=O)=O | CC1(S(C)(=O)=O)CN1C=O | false | CCC1CC1(C)C(C)(C)C | C1CN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.22 |
O=S1(=O)C2COC1C=CC2 | O=S1(=O)C2CC=CC1OC2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2CC=CC1OC2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
NC(=CC#N)C1=CSC=C1 | N#CC=C(N)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 150.206 | 42.0964 | 1.57128 | 3 | 1 | 16 | 49.81 |
ClC1=CN2C=NC(=O)C2=C1 | O=C1N=Cn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | O=C1N=Cn2cccc21 | 154.556 | 37.6625 | 1.1717 | 2 | 0 | 13 | 34.36 |
CS(=O)(=O)CCCON=C | C=NOCCCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 165.214 | 39.8288 | 0.0533 | 4 | 0 | 21 | 55.73 | |
CN1C(CS1(=O)=O)C=NO | CN1C(C=NO)CS1(=O)=O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 164.186 | 35.6163 | -0.9098 | 4 | 1 | 18 | 69.97 |
CCNN1C=C(N)SC1=O | CCNn1cc(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.214 | 42.8931 | 0.0554 | 5 | 2 | 19 | 60.05 |
CCCC1=C(Cl)C(=O)ON1 | CCCc1[nH]oc(=O)c1Cl | false | CCCC1CCC(C)C1C | O=c1cc[nH]o1 | 161.588 | 38.3337 | 1.5738 | 2 | 1 | 18 | 46 |
CC1=CS(=O)(=O)C(=O)C1=C | C=C1C(=O)S(=O)(=O)C=C1C | false | CC1CC(C)(C)C(C)C1C | C=C1C=CS(=O)(=O)C1=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
COC1=CNC(=S)NNC1 | COC1=CNC(=S)NNC1 | true | CCC1CCCC(C)CC1 | S=C1NC=CCNN1 | 159.214 | 41.9641 | -0.5435 | 3 | 3 | 19 | 45.32 |
O=S1(=O)C=COCC2CC12 | O=S1(=O)C=COCC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=COCC2CC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CC1=NSC2=C(C)C=NN12 | Cc1cnn2c(C)nsc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncn2n1 | 153.21 | 40.338 | 1.40764 | 4 | 0 | 17 | 30.19 |
CC1CNC(=S)NC(=N)O1 | CC1CNC(=S)NC(=N)O1 | true | CC1CCC(C)CC(C)C1 | N=C1NC(=S)NCCO1 | 159.214 | 42.0101 | -0.19603 | 3 | 3 | 19 | 57.14 |
S=C1NCCN1C=CC#C | C#CC=CN1CCNC1=S | false | CCCCC1CCCC1C | S=C1NCCN1 | 152.222 | 45.2797 | 0.3234 | 1 | 1 | 18 | 15.27 |
CCN1C=CC(Cl)=CC1=N | CCn1ccc(Cl)cc1=N | false | CCC1CCC(C)CC1C | N=c1cccc[nH]1 | 156.616 | 40.9707 | 1.64087 | 2 | 1 | 19 | 28.78 |
CC1=C(N)C2=C(OCC2)S1 | Cc1sc2c(c1N)CCO2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)OCC2 | 155.222 | 42.6674 | 1.57362 | 3 | 1 | 19 | 35.25 |
CNC1(CNC1)S(C)(=O)=O | CNC1(S(C)(=O)=O)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 164.23 | 39.5042 | -1.4501 | 4 | 2 | 22 | 58.2 |
CC#CCC1=C(O)SC=N1 | CC#CCc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 40.9328 | 1.4145 | 3 | 1 | 17 | 33.12 |
OC1=C(N=CS1)C1COC1 | Oc1scnc1C1COC1 | false | CC1CCCC1C1CCC1 | c1nc(C2COC2)cs1 | 157.194 | 37.3388 | 0.9625 | 4 | 1 | 17 | 42.35 |
NNC(=O)C1=CC=C(N)S1 | NNC(=O)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 40.385 | -0.0662 | 4 | 3 | 17 | 81.14 |
CC1=CNC(=O)N1C(N)=S | Cc1c[nH]c(=O)n1C(N)=S | false | CC(C)C1C(C)CCC1C | O=c1[nH]cc[nH]1 | 157.198 | 41.9731 | -0.42348 | 3 | 2 | 17 | 63.81 |
CC1=CC=CS(=O)(=O)C1=O | CC1=CC=CS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | O=C1C=CC=CS1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CN1CCC2=C1SN=C2N | CN1CCc2c(N)nsc21 | false | CC1CCC2C(C)CCC12 | c1nsc2c1CCN2 | 155.226 | 43.5004 | 0.7176 | 4 | 1 | 19 | 42.15 |
CC1=NOS(=O)(=O)C2NC12 | CC1=NOS(=O)(=O)C2NC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)ON=CC2NC21 | 162.17 | 33.8255 | -0.9798 | 5 | 1 | 16 | 77.67 |
CC1C(=O)CC2=C1N=CS2 | CC1C(=O)Cc2scnc21 | false | CC1CC2CCCC2C1C | O=C1Cc2ncsc2C1 | 153.206 | 39.24 | 1.3718 | 3 | 0 | 17 | 29.96 |
N=C1SN=CN1CCC#N | N#CCCn1cnsc1=N | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 154.198 | 36.1887 | 0.33775 | 5 | 1 | 16 | 65.46 |
COCC=CC1=CN=NS1 | COCC=Cc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 40.819 | 1.1977 | 4 | 0 | 18 | 35.01 |
CN1CCNC2=CSN=C12 | CN1CCNc2csnc21 | false | CC1CCCC2CCCC12 | c1snc2c1NCCN2 | 155.226 | 43.8737 | 1.0048 | 4 | 1 | 19 | 28.16 |
CN=C1N(SC=C1O)C=C | C=Cn1scc(O)c1=NC | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 156.21 | 41.8478 | 0.8862 | 4 | 1 | 18 | 37.52 |
ClC1=C2OCC=CN2N=C1 | Clc1cnn2c1OCC=C2 | false | CC1CCC2CCCCC12 | C1=Cn2nccc2OC1 | 156.572 | 38.062 | 1.3996 | 3 | 0 | 15 | 27.05 |
CC1C=CC2=NSC(O)=C12 | CC1C=Cc2nsc(O)c21 | false | CC1CCC2CCC(C)C12 | C1=Cc2nscc2C1 | 153.206 | 41.2278 | 1.979 | 3 | 1 | 17 | 33.12 |
CC=CC1=C(N)SNC1=O | CC=Cc1c(N)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 156.21 | 44.0601 | 1.0517 | 3 | 2 | 18 | 58.88 |
CC1CC1NC1=CC=CS1 | CC1CC1Nc1cccs1 | false | CC1CC1CC1CCCC1 | c1csc(NC2CC2)c1 | 153.25 | 45.5107 | 2.5684 | 2 | 1 | 21 | 12.03 |
CNS(=O)(=O)COCCN | CNS(=O)(=O)COCCN | true | CCCCCC(C)(C)CC | 168.218 | 37.8529 | -1.5316 | 4 | 2 | 22 | 81.42 | |
OCC1CC2=C(N1)SC=N2 | OCC1Cc2ncsc2N1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)NCC2 | 156.21 | 40.3145 | 0.472 | 4 | 2 | 18 | 45.15 |
CC1NNC(=S)NC11CC1 | CC1NNC(=S)NC12CC2 | false | CC1CCC(C)C2(CC2)C1 | S=C1NNCC2(CC2)N1 | 157.242 | 43.4321 | -0.1102 | 2 | 3 | 21 | 36.09 |
CN(C)C=CS(=O)(=O)C=O | CN(C)C=CS(=O)(=O)C=O | true | CCC(C)(C)CCC(C)C | 163.198 | 38.4973 | -0.3758 | 4 | 0 | 19 | 54.45 | |
C#CC1=COC2=C1SC=C2 | C#Cc1coc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2o1 | 148.186 | 42.026 | 2.4756 | 2 | 0 | 14 | 13.14 |
COCC1=CC=CC=C1Cl | COCc1ccccc1Cl | false | CCCC1CCCCC1C | c1ccccc1 | 156.612 | 42.165 | 2.4864 | 1 | 0 | 19 | 9.23 |
CNC(=S)N(O)C1CC1C | CNC(=S)N(O)C1CC1C | true | CCC(C)C(C)C1CC1C | C1CC1 | 160.242 | 42.8522 | 0.5903 | 2 | 2 | 22 | 35.5 |
O=C1NSN=C1CCC#C | C#CCCc1ns[nH]c1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 154.194 | 39.8887 | 0.3972 | 3 | 1 | 16 | 45.75 |
CC1=C(NC(=N)S1)[N+]([O-])=O | Cc1sc(=N)[nH]c1[N+](=O)[O-] | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 159.17 | 35.9158 | 0.77229 | 4 | 2 | 15 | 82.78 |
OCC#CC1CNC(=S)N1 | OCC#CC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 156.21 | 42.3862 | -1.1716 | 2 | 3 | 18 | 44.29 |
CC1C(CO)C2=CSC=C12 | CC1c2cscc2C1CO | false | CCC1C(C)C2CCCC12 | c1scc2c1CC2 | 154.234 | 42.5608 | 1.9411 | 2 | 1 | 20 | 20.23 |
CC(C)C1=C(Cl)C=C(C)O1 | Cc1cc(Cl)c(C(C)C)o1 | false | CC1CC(C)C(C(C)C)C1 | c1ccoc1 | 158.628 | 42.544 | 3.36482 | 1 | 0 | 21 | 13.14 |
S=C1NCC2(CC2)CON1 | S=C1NCC2(CC2)CON1 | true | CC1CCCC2(CC1)CC2 | S=C1NCC2(CC2)CON1 | 158.226 | 41.3554 | 0.1759 | 2 | 2 | 20 | 33.29 |
CC=CN1SC(C=C1)=NO | CC=Cn1ccc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 156.21 | 40.6625 | 1.3301 | 4 | 1 | 18 | 37.52 |
NN1SC(=O)C(=C1)[N+]([O-])=O | Nn1cc([N+](=O)[O-])c(=O)s1 | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 161.142 | 35.3838 | -0.4682 | 6 | 1 | 13 | 91.16 |
N=C1SN=C2OCC=CN12 | N=c1snc2n1C=CCO2 | false | CC1CCC2CCCCC12 | N=c1snc2n1C=CCO2 | 155.182 | 36.7837 | 0.28717 | 5 | 1 | 15 | 50.9 |
CC#CC1=CC(Cl)=C(N)N1 | CC#Cc1cc(Cl)c(N)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 154.6 | 42.7671 | 1.6217 | 1 | 2 | 17 | 41.81 |
C=CC=CN1SC=NC1=N | C=CC=Cn1scnc1=N | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 153.21 | 41.4857 | 1.08077 | 4 | 1 | 17 | 41.67 |
NCC1CNC2=C1N=CS2 | NCC1CNc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)NCC2 | 155.226 | 42.3991 | 0.6109 | 4 | 2 | 19 | 50.94 |
NC(=S)N1CC(=C)C(=O)N1 | C=C1CN(C(N)=S)NC1=O | false | CC(C)C1CC(C)C(C)C1 | C=C1CNNC1=O | 157.198 | 40.7741 | -0.867 | 2 | 2 | 17 | 58.36 |
NC(=S)NOCC=CC#C | C#CC=CCONC(N)=S | false | CCCCCCCC(C)C | 156.21 | 43.8461 | -0.0594 | 2 | 2 | 18 | 47.28 | |
NC1=NSC(CC#C)=C1N | C#CCc1snc(N)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 153.21 | 43.4758 | 0.4832 | 4 | 2 | 17 | 64.93 |
CC=CNS(=O)(=O)C(N)=N | CC=CNS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 163.202 | 38.7836 | -0.66713 | 3 | 3 | 19 | 96.04 | |
NS(=O)(=O)C1C2CN=CN12 | NS(=O)(=O)C1C2CN=CN21 | false | CC(C)(C)C1C2CCCC21 | C1=NCC2CN12 | 161.186 | 35.8812 | -1.6729 | 4 | 1 | 17 | 75.53 |
CCNC1=C(C)SNC1=O | CCNc1c(C)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 158.226 | 43.8404 | 1.17662 | 3 | 2 | 20 | 44.89 |
CCC1=C(O)C(OC)=NS1 | CCc1snc(OC)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 159.21 | 39.7088 | 1.4197 | 4 | 1 | 19 | 42.35 |
CC1OC1C#CS(N)(=O)=O | CC1OC1C#CS(N)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CO1 | 161.182 | 35.2182 | -0.9769 | 3 | 1 | 17 | 72.69 |
CCC1=C(O)C(=CS1)C#N | CCc1scc(C#N)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.206 | 40.0768 | 1.88778 | 3 | 1 | 17 | 44.02 |
O=CCC1CNC(=S)NN1 | O=CCC1CNC(=S)NN1 | true | CCCC1CCC(C)CC1 | S=C1NCCNN1 | 159.214 | 41.3411 | -1.0737 | 3 | 3 | 19 | 53.16 |
C=CC(C=C)C1=CC=NS1 | C=CC(C=C)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 151.234 | 45.249 | 2.5987 | 2 | 0 | 19 | 12.89 |
O=C1NC2C=CS(=O)(=O)C12 | O=C1NC2C=CS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=C1NC2C=CS(=O)(=O)C12 | 159.166 | 33.7785 | -1.2045 | 3 | 1 | 15 | 63.24 |
CN(C(=C)C=C)S(N)(=O)=O | C=CC(=C)N(C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.214 | 40.2072 | -0.1786 | 2 | 1 | 20 | 63.4 | |
CNC(=O)S(=O)(=O)C1CC1 | CNC(=O)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 163.198 | 36.3975 | -0.097 | 3 | 1 | 19 | 63.24 |
NS(=O)(=O)C1(CC1)ON=C | C=NOC1(S(N)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 164.186 | 35.7062 | -0.6028 | 4 | 1 | 18 | 81.75 |
CNCC1=CSC(=N)N1O | CNCc1csc(=N)n1O | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 159.214 | 38.1119 | -0.01423 | 5 | 3 | 19 | 61.04 |
CNN1C=C(Cl)C=C1NC | CNc1cc(Cl)cn1NC | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 159.62 | 44.2734 | 1.3565 | 3 | 2 | 20 | 28.99 |
CCN1C=C(Cl)C(OC)=N1 | CCn1cc(Cl)c(OC)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 160.604 | 39.463 | 1.565 | 3 | 0 | 19 | 27.05 |
CC1(CNS1(=O)=O)ON=C | C=NOC1(C)CNS1(=O)=O | false | CCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 164.186 | 35.9615 | -0.7322 | 4 | 1 | 18 | 67.76 |
CNS(=O)(=O)CC(C)(C)O | CNS(=O)(=O)CC(C)(C)O | true | CCC(C)(C)CC(C)(C)C | 167.23 | 39.1443 | -0.6935 | 3 | 2 | 23 | 66.4 | |
NC1=CC=C(OCCO)S1 | Nc1ccc(OCCO)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 159.21 | 41.3122 | 0.7014 | 4 | 2 | 19 | 55.48 |
OC1=C(SC(C=C)=N1)C#N | C=Cc1nc(O)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 152.178 | 38.5848 | 1.36338 | 4 | 1 | 14 | 56.91 |
CN1C2=NOC=C2S1(=O)=O | CN1c2nocc2S1(=O)=O | false | CC1C2CCCC2C1(C)C | O=S1(=O)Nc2nocc21 | 160.154 | 32.0918 | -0.1869 | 4 | 0 | 14 | 63.41 |
CC1CCS(=O)(=O)C11CN1 | CC1CCS(=O)(=O)C12CN2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)CCCC12CN2 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 56.08 |
COC1=C(N=C(C)S1)C#N | COc1sc(C)nc1C#N | false | CCC1CC(C)CC1CC | c1cscn1 | 154.194 | 38.118 | 1.3318 | 4 | 0 | 16 | 45.91 |
ClC1=COC(=CC1=O)C#C | C#Cc1cc(=O)c(Cl)co1 | false | CCC1CCC(C)C(C)C1 | O=c1ccocc1 | 154.552 | 37.923 | 1.2745 | 2 | 0 | 13 | 30.21 |
CC(O)C1=C(N)C(C)=NS1 | Cc1nsc(C(C)O)c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 158.226 | 41.8972 | 1.08702 | 4 | 2 | 20 | 59.14 |
ClC1=CC=C(N=C1)C1CO1 | Clc1ccc(C2CO2)nc1 | false | CC1CCC(C2CC2)CC1 | c1ccc(C2CO2)nc1 | 155.584 | 37.94 | 1.8063 | 2 | 0 | 16 | 25.42 |
CC1=C(CN)C(C=C)=NS1 | C=Cc1nsc(C)c1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.238 | 44.8334 | 1.55322 | 3 | 1 | 20 | 38.91 |
CN(C)C=NOS(C)(=O)=O | CN(C)C=NOS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 166.202 | 38.1078 | -0.5325 | 4 | 0 | 20 | 58.97 | |
CNC1=CSC(N)=C1CN | CNc1csc(N)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.242 | 46.1695 | 0.8307 | 4 | 3 | 21 | 64.07 |
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