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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
N=CNC1=CSC(=C1)C#N | N#Cc1cc(NC=N)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.194 | 41.4404 | 1.63875 | 3 | 2 | 15 | 59.67 |
OCCC1=C(C=C)C=CS1 | C=Cc1ccsc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 45.1998 | 1.9259 | 2 | 1 | 20 | 20.23 |
OC1=C(O)N2C=CSC2=C1 | Oc1cc2sccn2c1O | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 155.178 | 38.6036 | 1.412 | 4 | 2 | 15 | 44.87 |
CCC1=NSC(=NC)N1C | CCc1nsc(=NC)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]cns1 | 157.242 | 41.95 | 0.5745 | 4 | 0 | 21 | 30.18 |
CCC(=C)C1=COC(=O)S1 | C=C(CC)c1coc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1occs1 | 156.206 | 42.18 | 2.1245 | 3 | 0 | 18 | 30.21 |
CCNC1=C(N)C=C(N)S1 | CCNc1sc(N)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.242 | 47.3075 | 1.3443 | 4 | 3 | 21 | 64.07 |
CC1=C2NNC=NC2=CS1 | Cc1scc2c1NNC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2cscc2NN1 | 153.21 | 43.9664 | 1.64642 | 4 | 2 | 17 | 36.42 |
CCC(N)C1CN1C(N)=S | CCC(N)C1CN1C(N)=S | true | CCC(C)C1CC1C(C)C | C1CN1 | 159.258 | 45.5458 | -0.3485 | 2 | 2 | 23 | 55.05 |
CC=CCC1=CC=C(C)S1 | CC=CCc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.262 | 47.574 | 3.17512 | 1 | 0 | 22 | 0 |
CC(C)C1(CO1)S(N)(=O)=O | CC(C)C1(S(N)(=O)=O)CO1 | false | CC(C)C1(C(C)(C)C)CC1 | C1CO1 | 165.214 | 36.6282 | -0.3426 | 3 | 1 | 21 | 72.69 |
CC(C1CCC1)S(O)(=O)=O | CC(C1CCC1)S(=O)(=O)O | false | CC(C1CCC1)C(C)(C)C | C1CCC1 | 164.226 | 38.3516 | 1.0628 | 2 | 1 | 22 | 54.37 |
COC1=NSC(=N1)C1CC1 | COc1nsc(C2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1nsc(C2CC2)n1 | 156.21 | 38.436 | 1.4241 | 4 | 0 | 18 | 35.01 |
CNC1C(NS1(=O)=O)C=O | CNC1C(C=O)NS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 164.186 | 34.7552 | -1.9676 | 4 | 2 | 18 | 75.27 |
CCC1COC(C)S1(=O)=O | CCC1COC(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCOC1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
O=CC=CC1CS(=O)(=O)C1 | O=CC=CC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 160.194 | 37.3478 | -0.2139 | 3 | 0 | 18 | 51.21 |
C1CN=C(N1)C1=CC=CS1 | c1csc(C2=NCCN2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2=NCCN2)c1 | 152.222 | 43.7257 | 1.0979 | 3 | 1 | 18 | 24.39 |
ONS(=O)(=O)C1=CC=CC1 | O=S(=O)(NO)C1=CC=CC1 | false | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 161.182 | 35.682 | 0.1388 | 3 | 2 | 17 | 66.4 |
CC1=CNC(=S)NC(=N)C1 | CC1=CNC(=S)NC(=N)C1 | true | CC1CCC(C)CC(C)C1 | N=C1CC=CNC(=S)N1 | 155.226 | 44.9701 | 0.73527 | 2 | 3 | 19 | 47.91 |
CN=CN1SC(C)=CC1=N | CN=Cn1sc(C)cc1=N | false | CCCC1CC(C)CC1C | N=c1ccs[nH]1 | 155.226 | 42.7147 | 0.84369 | 4 | 1 | 19 | 41.14 |
CC(C)CC=CS(N)(=O)=O | CC(C)CC=CS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 163.242 | 41.7022 | 0.8347 | 2 | 1 | 23 | 60.16 | |
O=S1(=O)C2C=CC1C1OC21 | O=S1(=O)C2C=CC1C1OC12 | false | CC1(C)C2CCC1C1CC12 | O=S1(=O)C2C=CC1C1OC12 | 158.178 | 34.2968 | -0.5108 | 3 | 0 | 16 | 46.67 |
C1C2CN=C3C=NSN3C12 | C1=NSN2C1=NCC1CC12 | false | C1CC2CCC3CC3C2C1 | C1=NSN2C1=NCC1CC12 | 153.21 | 42.119 | 0.7366 | 4 | 0 | 17 | 27.96 |
ClC1=C(SN=C1)C#CC=C | C=CC#Cc1sncc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 169.636 | 44.199 | 2.334 | 2 | 0 | 14 | 12.89 |
CC1(C)C(=N)NOS1(=O)=O | CC1(C)C(=N)NOS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | N=C1CS(=O)(=O)ON1 | 164.186 | 34.9462 | -0.39313 | 4 | 2 | 18 | 79.25 |
CCN(N)S(=O)(=O)COC | CCN(N)S(=O)(=O)COC | true | CCCC(C)(C)C(C)CC | 168.218 | 37.3632 | -0.8843 | 4 | 1 | 22 | 72.63 | |
O=S1(=O)C2CN3CC3C1N2 | O=S1(=O)C2CN3CC3C1N2 | true | CC1(C)C2CC3CC3C1C2 | O=S1(=O)C2CN3CC3C1N2 | 160.198 | 34.9925 | -1.6456 | 4 | 1 | 18 | 49.18 |
COC1=C(CC#N)SC=N1 | COc1ncsc1CC#N | false | CCCC1CCCC1CC | c1cscn1 | 154.194 | 37.983 | 1.21778 | 4 | 0 | 16 | 45.91 |
O=CCC1=NSN=C1C#C | C#Cc1nsnc1CC=O | false | CCCC1CCCC1CC | c1cnsn1 | 152.178 | 37.612 | 0.2608 | 4 | 0 | 14 | 42.85 |
CC(=C)C1=CC(SN1)=NN | C=C(C)c1cc(=NN)s[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1cc[nH]s1 | 155.226 | 43.1281 | 0.8837 | 3 | 2 | 19 | 54.17 |
CC1C(N)CNC(=S)N1C | CC1C(N)CNC(=S)N1C | true | CC1CCC(C)C(C)C1C | S=C1NCCCN1 | 159.258 | 45.8011 | -0.4779 | 2 | 2 | 23 | 41.29 |
CCC1=CC(CCO)=NS1 | CCc1cc(CCO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.238 | 42.2818 | 1.2403 | 3 | 1 | 21 | 33.12 |
OC1=C(N=CS1)C#CC#N | N#CC#Cc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 150.162 | 36.2698 | 0.72378 | 4 | 1 | 12 | 56.91 |
CC1=CC=C2NC(=S)NC12 | CC1=CC=C2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | S=C1NC2=CC=CC2N1 | 152.222 | 44.4974 | 0.6765 | 1 | 2 | 18 | 24.06 |
CNS(=O)(=O)CCCC#C | C#CCCCS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 161.226 | 40.9135 | -0.051 | 2 | 1 | 21 | 46.17 | |
NC1=C(C#C)C(Cl)=C(O)N1 | C#Cc1c(N)[nH]c(O)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.572 | 39.8149 | 0.9372 | 2 | 3 | 15 | 62.04 |
OCC1=NC(=NS1)C1CN1 | OCc1nc(C2CN2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CN2)ns1 | 157.198 | 36.5755 | -0.3253 | 5 | 2 | 17 | 67.95 |
CC1=CC2=C(NC(=O)N2)S1 | Cc1cc2[nH]c(=O)[nH]c2s1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2ccsc2[nH]1 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
CC1CNC2=C(Cl)C=NN12 | CC1CNc2c(Cl)cnn21 | false | CC1CCC2C(C)CCC12 | c1cc2n(n1)CCN2 | 157.604 | 40.4377 | 1.523 | 3 | 1 | 18 | 29.85 |
CS(=O)(=O)C1=CC(Cl)=CN1 | CS(=O)(=O)c1cc(Cl)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 179.628 | 38.9125 | 1.0716 | 2 | 1 | 16 | 49.93 |
NCC1(CO)CNS1(=O)=O | NCC1(CO)CNS1(=O)=O | true | CCC1(CC)CCC1(C)C | O=S1(=O)CCN1 | 166.202 | 35.7937 | -2.3908 | 4 | 3 | 20 | 92.42 |
CCC(O)CS(=O)(=O)C#N | CCC(O)CS(=O)(=O)C#N | true | CCC(C)CC(C)(C)CC | 163.198 | 35.6976 | -0.34682 | 4 | 1 | 19 | 78.16 | |
O=CC1=NSC2=C1CCC2 | O=Cc1nsc2c1CCC2 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 153.206 | 39.5265 | 1.4443 | 3 | 0 | 17 | 29.96 |
CN(O)C(=S)N(C)C(C)=N | CC(=N)N(C)C(=S)N(C)O | false | CC(C)C(C)C(C)C(C)C | 161.23 | 43.3112 | 0.52127 | 3 | 2 | 21 | 50.56 | |
CC=COC=NNC(N)=S | CC=COC=NNC(N)=S | true | CCCCCCCC(C)C | 159.214 | 44.3121 | 0.3131 | 3 | 2 | 19 | 59.64 | |
CC1NCC(=C1)S(N)(=O)=O | CC1C=C(S(N)(=O)=O)CN1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCNC1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
O=S1(=O)NC=NCCC=C1 | O=S1(=O)C=CCCN=CN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCCN=CN1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CC(=C)C1=CC(Cl)=C(C)O1 | C=C(C)c1cc(Cl)c(C)o1 | false | CC(C)C1CC(C)C(C)C1 | c1ccoc1 | 156.612 | 43.163 | 3.27452 | 1 | 0 | 19 | 13.14 |
C#CC#CCC1=CC=NS1 | C#CC#CCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 147.202 | 42.427 | 1.3222 | 2 | 0 | 15 | 12.89 |
NC1=NSC2=C1CON=C2 | Nc1nsc2c1CON=C2 | false | CC1CCC2CCCCC12 | C1=NOCc2cnsc21 | 155.182 | 38.9094 | 0.5894 | 5 | 1 | 15 | 60.5 |
O=S1(=O)CCOCCCN1 | O=S1(=O)CCOCCCN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCOCCCN1 | 165.214 | 37.2255 | -0.6739 | 3 | 1 | 21 | 55.4 |
CC1=C(C)C(=N)S(=O)(=O)N1 | CC1=C(C)C(=N)S(=O)(=O)N1 | true | CC1CC(C)(C)C(C)C1C | N=C1C=CNS1(=O)=O | 160.198 | 38.1562 | 0.19057 | 3 | 2 | 18 | 70.02 |
CC(C=O)N1C=CC(Cl)=C1 | CC(C=O)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 40.217 | 1.9014 | 2 | 0 | 18 | 22 |
O=S1(=O)OCC2OC12C#C | C#CC12OC1COS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)OCC2OC21 | 160.15 | 31.3088 | -0.9253 | 4 | 0 | 14 | 55.9 |
CCC(N)C1=CSC=C1N | CCC(N)c1cscc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.254 | 45.9508 | 1.7401 | 3 | 2 | 22 | 52.04 |
CCON1C(=N)CNC1=S | CCON1C(=N)CNC1=S | true | CCCC1C(C)CCC1C | N=C1CNC(=S)N1 | 159.214 | 41.7924 | 0.10527 | 3 | 2 | 19 | 48.35 |
CC1=CSC(C#C)=C1CO | C#Cc1scc(C)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 42.9138 | 1.53012 | 2 | 1 | 18 | 20.23 |
CC1=C(C)N=C(CC=O)S1 | Cc1nc(CC=O)sc1C | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 155.222 | 41.356 | 1.50134 | 3 | 0 | 19 | 29.96 |
CC1=CCCOS(=O)(=O)N1 | CC1=CCCOS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NC=CCCO1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
O=S(=O)(CC=CC#N)C#C | C#CS(=O)(=O)CC=CC#N | false | CCCCCC(C)(C)CC | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 | |
CC(O)C1CNNS1(=O)=O | CC(O)C1CNNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCNN1 | 166.202 | 35.527 | -1.8266 | 4 | 3 | 20 | 78.43 |
OC1=CSC(=C1)N1CCC1 | Oc1csc(N2CCC2)c1 | false | CC1CCC(C2CCC2)C1 | c1csc(N2CCC2)c1 | 155.222 | 42.8138 | 1.6638 | 3 | 1 | 19 | 23.47 |
CCC(C)C(=O)S(O)(=O)=O | CCC(C)C(=O)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 36.0106 | 0.4469 | 3 | 1 | 20 | 71.44 | |
NC1=C(SC=C1)C=CNO | Nc1ccsc1C=CNO | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 42.6876 | 1.2798 | 4 | 3 | 18 | 58.28 |
NN1C=C(C=C)C(Cl)=C1N | C=Cc1cn(N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.604 | 44.0958 | 1.0805 | 3 | 2 | 18 | 56.97 |
NN=COC1=CC=C(N)S1 | NN=COc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.198 | 42.0388 | 0.6111 | 5 | 2 | 17 | 73.63 |
COCOC1=C(C)SN=C1 | COCOc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 159.21 | 39.355 | 1.43422 | 4 | 0 | 19 | 31.35 |
CN=C1C=C(CN)SN1O | CN=c1cc(CN)sn1O | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 159.214 | 38.8719 | -0.2239 | 5 | 2 | 19 | 63.54 |
NS(=O)(=O)NCC1CCC1 | NS(=O)(=O)NCC1CCC1 | true | CC(C)(C)CCC1CCC1 | C1CCC1 | 164.23 | 38.4509 | -0.4204 | 2 | 2 | 22 | 72.19 |
CCC1=C(SC(=O)O1)C=C | C=Cc1sc(=O)oc1CC | false | CCC1CC(C)CC1CC | O=c1occs1 | 156.206 | 42.324 | 1.9067 | 3 | 0 | 18 | 30.21 |
CC1CN1S(=O)(=O)CC=C | C=CCS(=O)(=O)N1CC1C | false | CCCC(C)(C)C1CC1C | C1CN1 | 161.226 | 40.1518 | 0.2063 | 2 | 0 | 21 | 37.15 |
O=C1SC=C2C=CCON12 | O=c1scc2n1OCC=C2 | false | CC1CCC2CCCCC12 | O=c1scc2n1OCC=C2 | 155.178 | 39.06 | 0.3652 | 4 | 0 | 15 | 31.23 |
NS(=O)(=O)C1CC2OC2C1 | NS(=O)(=O)C1CC2OC2C1 | true | CC(C)(C)C1CC2CC2C1 | C1CC2OC2C1 | 163.198 | 34.7902 | -0.7953 | 3 | 1 | 19 | 72.69 |
CC=C1CS(=O)(=O)C(=O)N1 | CC=C1CS(=O)(=O)C(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | C=C1CS(=O)(=O)C(=O)N1 | 161.182 | 36.0755 | 0.0282 | 3 | 1 | 17 | 63.24 |
NC1=C(C=CS1)C(=C)C=C | C=CC(=C)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 151.234 | 47.9624 | 2.5295 | 2 | 1 | 19 | 26.02 |
CC(C)C1=C(Cl)C(C)=CS1 | Cc1csc(C(C)C)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 174.696 | 48.155 | 3.83332 | 1 | 0 | 21 | 0 |
CC1=C(N=C(CO)S1)C#N | Cc1sc(CO)nc1C#N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 37.4888 | 0.8155 | 4 | 1 | 16 | 56.91 |
CCN=C1NC=C(CO)S1 | CCN=c1[nH]cc(CO)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 158.226 | 40.6965 | 0.4891 | 3 | 2 | 20 | 48.38 |
CC(=C)CNNC(=S)NO | C=C(C)CNNC(=S)NO | false | CCC(C)CCCC(C)C | 161.23 | 43.4726 | -0.0796 | 3 | 4 | 21 | 56.32 | |
CN1C(=N)CC=CS1(=O)=O | CN1C(=N)CC=CS1(=O)=O | true | CC1CCCC(C)(C)C1C | N=C1CC=CS(=O)(=O)N1 | 160.198 | 38.1665 | 0.14267 | 3 | 1 | 18 | 61.23 |
NC(CC1CO1)S(N)(=O)=O | NC(CC1CO1)S(N)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CO1 | 166.202 | 35.4396 | -1.6514 | 4 | 2 | 20 | 98.71 |
OC1=C(OCC#C)SN=C1 | C#CCOc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 155.178 | 38.1068 | 0.8607 | 4 | 1 | 15 | 42.35 |
CCNC1=CC=C(Cl)C=N1 | CCNc1ccc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1ccncc1 | 156.616 | 43.4107 | 2.1668 | 2 | 1 | 19 | 24.92 |
OC1=CSC2=C1COC2=C | C=C1OCc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | C=C1OCc2ccsc21 | 154.19 | 39.8068 | 1.9546 | 3 | 1 | 16 | 29.46 |
NS(=O)(=O)C1COC(=C)C1 | C=C1CC(S(N)(=O)=O)CO1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CCCO1 | 163.198 | 36.6042 | -0.4225 | 3 | 1 | 19 | 69.39 |
CCC(=O)C1=CNSC1=N | CCC(=O)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 156.21 | 39.1459 | 1.14837 | 3 | 2 | 18 | 56.71 |
CC1CCOC2=NSC=C12 | CC1CCOc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1CCCO2 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
O=S1(=O)CC2OC1C1NC21 | O=S1(=O)CC2OC1C1NC21 | true | CC1(C)CC2CC1C1CC21 | O=S1(=O)CC2OC1C1NC21 | 161.182 | 33.1595 | -1.5199 | 4 | 1 | 17 | 65.31 |
CC=CC(N)S(=O)(=O)NO | CC=CC(N)S(=O)(=O)NO | true | CCCC(C)C(C)(C)CC | 166.202 | 36.6314 | -0.8441 | 4 | 3 | 20 | 92.42 | |
CNN1C(=S)NCC1(C)C | CNN1C(=S)NCC1(C)C | true | CCC1C(C)CCC1(C)C | S=C1NCCN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
CC1C(=C)OC2=C1SN=N2 | C=C1Oc2nnsc2C1C | false | CC1CC2CCCC2C1C | C=C1Cc2snnc2O1 | 154.194 | 38.092 | 1.5477 | 4 | 0 | 16 | 35.01 |
CC1(CC1)C1=NSC(=O)O1 | CC1(c2nsc(=O)o2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1oc(C2CC2)ns1 | 157.194 | 37.236 | 1.1478 | 4 | 0 | 17 | 43.1 |
CN1CCOC2=CSN=C12 | CN1CCOc2csnc21 | false | CC1CCCC2CCCC12 | c1snc2c1OCCN2 | 156.21 | 40.879 | 0.9717 | 4 | 0 | 18 | 25.36 |
NC=CS(=O)(=O)CC(N)=O | NC=CS(=O)(=O)CC(N)=O | true | CCCC(C)(C)CC(C)C | 164.186 | 36.3086 | -1.6836 | 4 | 2 | 18 | 103.25 | |
CC1=COS(=O)(=O)C1C=C | C=CC1C(C)=COS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
NC(=S)NC(=C)CCC#C | C#CCCC(=C)NC(N)=S | false | CCCCC(C)CC(C)C | 154.238 | 47.1281 | 0.7467 | 1 | 2 | 20 | 38.05 | |
CNC1=C(NC=N)SC=C1 | CNc1ccsc1NC=N | false | CCCC1CCCC1CC | c1ccsc1 | 155.226 | 46.2721 | 1.80877 | 3 | 3 | 19 | 47.91 |
CC1=C(C(N)=N)C(Cl)=CN1 | Cc1[nH]cc(Cl)c1C(=N)N | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 157.604 | 41.5558 | 1.26059 | 1 | 3 | 18 | 65.66 |
O=S1(=O)CCC=CCNC1 | O=S1(=O)CCC=CCNC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCC=CCNC1 | 161.226 | 40.4135 | -0.0918 | 3 | 1 | 21 | 46.17 |
OC1CCNC(=S)NC1=N | N=C1NC(=S)NCCC1O | false | CC1CCCC(C)C(C)C1 | N=C1CCCNC(=S)N1 | 159.214 | 42.0869 | -0.80763 | 3 | 4 | 19 | 68.14 |
CN1C=CSC1=NCC#N | Cn1ccsc1=NCC#N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 153.21 | 39.333 | 0.51088 | 4 | 0 | 17 | 41.08 |
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