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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CC2=CCCN2C1=S | CN1CC2=CCCN2C1=S | true | CC1CC2CCCC2C1C | S=C1NCC2=CCCN12 | 154.238 | 44.634 | 0.8063 | 1 | 0 | 20 | 6.48 |
CS(=O)(=O)C=CC(=C)C#N | C=C(C#N)C=CS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 157.194 | 38.7368 | 0.62448 | 3 | 0 | 17 | 57.93 | |
CC1=CSC(=C1)C(C)(C)N | Cc1csc(C(C)(C)N)c1 | false | CC1CCC(C(C)(C)C)C1 | c1ccsc1 | 155.266 | 46.2694 | 2.25032 | 2 | 1 | 23 | 26.02 |
CC1=NC=C(CC2CO2)S1 | Cc1ncc(CC2CO2)s1 | false | CC1CCC(CC2CC2)C1 | c1ncc(CC2CO2)s1 | 155.222 | 40.295 | 1.39282 | 3 | 0 | 19 | 25.42 |
CC1OC1(C)CS(C)(=O)=O | CC1OC1(C)CS(C)(=O)=O | true | CC1CC1(C)CC(C)(C)C | C1CO1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 46.67 |
C1CNCC2=C(C1)SC=N2 | c1nc2c(s1)CCCNC2 | false | C1CCC2CCCC2CC1 | c1nc2c(s1)CCCNC2 | 154.238 | 42.1417 | 1.1789 | 3 | 1 | 20 | 24.92 |
CC(C=NO)C1=NSC=C1 | CC(C=NO)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 40.8075 | 1.7066 | 4 | 1 | 18 | 45.48 |
CNC1=CSC(OC=O)=C1 | CNc1csc(OC=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.194 | 40.5577 | 1.325 | 4 | 1 | 17 | 38.33 |
CCN1C=C(SC1=O)C=C | C=Cc1cn(CC)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 155.222 | 44.344 | 1.5727 | 3 | 0 | 19 | 22 |
OC1=CSC2=C1COCC2 | Oc1csc2c1COCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCOC2 | 156.206 | 39.3438 | 1.5264 | 3 | 1 | 18 | 29.46 |
CC1=CC(=NS1)C(O)CO | Cc1cc(C(O)CO)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 159.21 | 38.8966 | 0.47722 | 4 | 2 | 19 | 53.35 |
O=S1(=O)OCC11CC=CC1 | O=S1(=O)OCC12CC=CC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)OCC12CC=CC2 | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 43.37 |
C=CC1CS(=O)(=O)NC=C1 | C=CC1C=CNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=CN1 | 159.21 | 39.7495 | 0.2353 | 2 | 1 | 19 | 46.17 |
CCC1NCC2=C1SC=N2 | CCC1NCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CNC2 | 154.238 | 41.9857 | 1.6974 | 3 | 1 | 20 | 24.92 |
CCNC1=C(C)C(Cl)=CS1 | CCNc1scc(Cl)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.684 | 48.2297 | 3.14172 | 2 | 1 | 20 | 12.03 |
CC1CN(C=N)C(=S)NO1 | CC1CN(C=N)C(=S)NO1 | true | CCC1CC(C)CCC1C | S=C1NCCON1 | 159.214 | 41.7704 | 0.10367 | 3 | 2 | 19 | 48.35 |
O=C1CNC1C1=NSN=C1 | O=C1CNC1c1cnsn1 | false | CC1CCC1C1CCCC1 | O=C1CNC1c1cnsn1 | 155.182 | 35.6597 | -0.2485 | 5 | 1 | 15 | 54.88 |
CC1(N)CC1N(O)C(N)=S | CC1(N)CC1N(O)C(N)=S | true | CC(C)C(C)C1CC1(C)C | C1CC1 | 161.23 | 41.4083 | -0.5891 | 3 | 3 | 21 | 75.51 |
COC1=C(N)N(C)C(=N)S1 | COc1sc(=N)n(C)c1N | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 159.214 | 40.1091 | 0.15687 | 5 | 2 | 19 | 64.03 |
ClC1=C(C=NNC1=O)C#C | C#Cc1cn[nH]c(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cccn[nH]1 | 154.556 | 37.8027 | 0.4046 | 2 | 1 | 13 | 45.75 |
CC1N=C(C)NCS1(=O)=O | CC1=NC(C)S(=O)(=O)CN1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CN=CNC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
CC1=C2CON=C2SN1N | CC1=C2CON=C2SN1N | true | CC1CC2CCCC2C1C | C1=C2CON=C2SN1 | 157.198 | 39.7044 | 0.4416 | 5 | 1 | 17 | 50.85 |
CC(C)(C#N)C1=NC=NS1 | CC(C)(C#N)c1ncns1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 153.21 | 38.548 | 1.33928 | 4 | 0 | 17 | 49.57 |
CN(C)CC1=C(Cl)C=NO1 | CN(C)Cc1oncc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 160.604 | 38.904 | 1.3896 | 3 | 0 | 19 | 29.27 |
CNCC1C=CCS1(=O)=O | CNCC1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 161.226 | 40.6415 | -0.441 | 3 | 1 | 21 | 46.17 |
NC(=N)C1=CSC(N)=C1O | N=C(N)c1csc(N)c1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.198 | 41.4123 | 0.31997 | 4 | 4 | 17 | 96.12 |
CCC1=C(CN)SC(=N)N1 | CCc1[nH]c(=N)sc1CN | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 157.242 | 41.7938 | 0.57677 | 3 | 3 | 21 | 65.66 |
CCC1=C2CCN2C(=N)S1 | CCc1sc(=N)n2c1CC2 | false | CCC1CC(C)C2CCC12 | N=c1scc2n1CC2 | 154.238 | 41.2457 | 1.14757 | 3 | 1 | 20 | 28.78 |
ONS(=O)(=O)CCCC#C | C#CCCCS(=O)(=O)NO | false | CCCCCC(C)(C)CC | 163.198 | 36.776 | -0.2916 | 3 | 2 | 19 | 66.4 | |
CC1CC(C1N)S(N)(=O)=O | CC1CC(S(N)(=O)=O)C1N | false | CC1CC(C(C)(C)C)C1C | C1CCC1 | 164.23 | 38.6516 | -0.9894 | 3 | 2 | 22 | 86.18 |
NC1=C2ON=CN2C=C1Cl | Nc1c(Cl)cn2cnoc12 | false | CC1CC2CCCC2C1C | c1cc2oncn2c1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
CC1=C2N=CC=NC2=CS1 | Cc1scc2nccnc12 | false | CC1CCC2CCCCC12 | c1cnc2cscc2n1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
OC1=CC(=CS1)N1CCC1 | Oc1cc(N2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | c1cc(N2CCC2)cs1 | 155.222 | 42.8138 | 1.6638 | 3 | 1 | 19 | 23.47 |
CN1N(C)S(=O)(=O)CC1=N | CN1C(=N)CS(=O)(=O)N1C | false | CC1CC(C)(C)C(C)C1C | N=C1CS(=O)(=O)NN1 | 163.202 | 37.0395 | -0.91433 | 3 | 1 | 19 | 64.47 |
O=CNNCC1=CSN=C1 | O=CNNCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 38.1534 | -0.1063 | 4 | 2 | 17 | 54.02 |
CN(C=N)C=CS(O)(=O)=O | CN(C=N)C=CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 164.186 | 37.2353 | -0.11573 | 3 | 2 | 18 | 81.46 | |
NC1=NN2CS(=O)(=O)C2=C1 | Nc1cc2n(n1)CS2(=O)=O | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Cn2nccc21 | 159.17 | 33.8252 | -0.7899 | 5 | 1 | 15 | 77.98 |
CNC1=C(N)SC=C1C#C | C#Cc1csc(N)c1NC | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.222 | 46.2131 | 1.3533 | 3 | 2 | 18 | 38.05 |
COC1=CSC(C=O)=C1N | COc1csc(C=O)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.194 | 40.6709 | 1.1514 | 4 | 1 | 17 | 52.32 |
NS(=O)(=O)C(=C)C#CCO | C=C(C#CCO)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 161.182 | 37.109 | -1.2157 | 3 | 2 | 17 | 80.39 | |
CCOC1=CSC(O)=C1N | CCOc1csc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 159.21 | 41.5652 | 1.4346 | 4 | 2 | 19 | 55.48 |
CC1C2(CC2)C=CS1(=O)=O | CC1C2(C=CS1(=O)=O)CC2 | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)C=CC2(CC2)C1 | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
NC(=S)NC1COC2CC12 | NC(=S)NC1COC2CC12 | true | CC(C)CC1CCC2CC12 | C1CC2CC2O1 | 158.226 | 41.5561 | -0.3931 | 2 | 2 | 20 | 47.28 |
COCC(=C)OS(C)(=O)=O | C=C(COC)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 166.198 | 36.9448 | 0.1227 | 4 | 0 | 20 | 52.6 | |
NS(=O)(=O)C1CC(=O)C=C1 | NS(=O)(=O)C1C=CC(=O)C1 | false | CC1CCC(C(C)(C)C)C1 | O=C1C=CCC1 | 161.182 | 35.6592 | -0.8275 | 3 | 1 | 17 | 77.23 |
C1ON=CC1C1=CN=NS1 | C1=NOCC1c1cnns1 | false | C1CCC(C2CCCC2)C1 | C1=NOCC1c1cnns1 | 155.182 | 37.094 | 0.6377 | 5 | 0 | 15 | 47.37 |
O=S1(=O)C=NNC11CCC1 | O=S1(=O)C=NNC12CCC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)C=NNC12CCC2 | 160.198 | 37.1295 | -0.1721 | 4 | 1 | 18 | 58.53 |
C=C1CNN2C1CS2(=O)=O | C=C1CNN2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1CNN2C1CS2(=O)=O | 160.198 | 36.5565 | -0.9252 | 3 | 1 | 18 | 49.41 |
NC(=N)C(C=C)S(N)(=O)=O | C=CC(C(=N)N)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.202 | 39.0063 | -1.23453 | 3 | 3 | 19 | 110.03 | |
CCC(C)(C)C1=NSC=N1 | CCC(C)(C)c1ncsn1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 156.254 | 43.226 | 2.2257 | 3 | 0 | 22 | 25.78 |
CC=C1CCS(=O)(=O)C1=O | CC=C1CCS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | C=C1CCS(=O)(=O)C1=O | 160.194 | 37.1678 | 0.2778 | 3 | 0 | 18 | 51.21 |
CC1=CC(Cl)=C(CC#C)N1 | C#CCc1[nH]c(C)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 153.612 | 43.0767 | 2.15222 | 0 | 1 | 18 | 15.79 |
CCC=CC1=CC(O)=CS1 | CCC=Cc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.234 | 45.3088 | 2.8769 | 2 | 1 | 20 | 20.23 |
NS(=O)(=O)C1NN=CC=C1 | NS(=O)(=O)C1C=CC=NN1 | false | CC(C)(C)C1CCCCC1 | C1=CCNN=C1 | 161.186 | 37.6629 | -1.2538 | 4 | 2 | 17 | 84.55 |
CCCN(C)C(=S)NNC | CCCN(C)C(=S)NNC | true | CCCC(C)C(C)CCC | 161.274 | 47.7144 | 0.3371 | 2 | 2 | 25 | 27.3 | |
CCC1=CSC2=C1N=NO2 | CCc1csc2onnc12 | false | CCC1CCC2CCCC12 | c1cc2nnoc2s1 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
CC1=C(N)C(Cl)=C(S1)C#C | C#Cc1sc(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 171.652 | 46.4134 | 2.27342 | 2 | 1 | 16 | 26.02 |
CC(C#C)N(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 | 39.1652 | -0.8566 | 2 | 1 | 20 | 63.4 | |
CC1CNC(=S)NC=CO1 | CC1CNC(=S)NC=CO1 | true | CC1CCCCC(C)CC1 | S=C1NC=COCCN1 | 158.226 | 43.4234 | 0.3404 | 2 | 2 | 20 | 33.29 |
CC1NS(=O)(=O)N(C)C1=N | CC1NS(=O)(=O)N(C)C1=N | true | CC1CC(C)(C)C(C)C1C | N=C1CNS(=O)(=O)N1 | 163.202 | 37.0072 | -0.86803 | 3 | 2 | 19 | 73.26 |
OC1=C2C=CC(=C)C2=NS1 | C=C1C=Cc2c1nsc2O | false | CC1CCC2C(C)CCC12 | C=C1C=Cc2csnc21 | 151.19 | 41.8468 | 1.8887 | 3 | 1 | 15 | 33.12 |
C1CON=C2SNC=C2N1 | C1=C2NCCON=C2SN1 | false | C1CCC2CCCC2CC1 | C1=C2NCCON=C2SN1 | 157.198 | 40.1994 | 0.0125 | 5 | 2 | 17 | 45.65 |
CC(C)OC1=CC(C)=CS1 | Cc1csc(OC(C)C)c1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.25 | 44.82 | 2.84372 | 2 | 0 | 22 | 9.23 |
OCC(=C)C1=NNC(=N)S1 | C=C(CO)c1n[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ncs1 | 157.198 | 38.4392 | -0.04383 | 4 | 3 | 17 | 72.76 |
NS(=O)(=O)C12CC=CC1N2 | NS(=O)(=O)C12CC=CC1N2 | true | CC(C)(C)C12CCCC1C2 | C1=CC2NC2C1 | 160.198 | 36.5189 | -1.0971 | 3 | 2 | 18 | 82.1 |
CC(CN)C1=CC(Cl)=CO1 | CC(CN)c1cc(Cl)co1 | false | CCC(C)C1CCC(C)C1 | c1ccoc1 | 159.616 | 41.1874 | 1.9952 | 2 | 1 | 20 | 39.16 |
CNCCCC1=NSC=C1 | CNCCCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.254 | 44.3617 | 1.2951 | 3 | 1 | 22 | 24.92 |
O=S1(=O)CCNN=CCC1 | O=S1(=O)CCC=NNCC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)CCC=NNCC1 | 162.214 | 39.7655 | -0.6197 | 4 | 1 | 20 | 58.53 |
OC1=CSC(O)=C1C1CC1 | Oc1csc(O)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CC2)cs1 | 156.206 | 39.6236 | 2.0367 | 3 | 2 | 18 | 40.46 |
CCCN=C1NC=C(C)S1 | CCCN=c1[nH]cc(C)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 156.254 | 44.1277 | 1.69532 | 2 | 1 | 22 | 28.15 |
CN(CCO)CS(C)(=O)=O | CN(CCO)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 167.23 | 39.4266 | -1.0874 | 4 | 1 | 23 | 57.61 | |
C=COC1CCS(=O)(=O)C1 | C=COC1CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
COCC(C)NS(N)(=O)=O | COCC(C)NS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 168.218 | 37.5809 | -1.1856 | 3 | 2 | 22 | 81.42 | |
OCC(O)CC1=CSC=N1 | OCC(O)Cc1cscn1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 159.21 | 38.9106 | 0.0388 | 4 | 2 | 19 | 53.35 |
CC1CC1NC(=S)N(C)C | CC1CC1NC(=S)N(C)C | true | CC(C)C(C)CC1CC1C | C1CC1 | 158.27 | 46.9897 | 0.8309 | 1 | 1 | 24 | 15.27 |
ClC1=C2C3CC(C3)N2C=C1 | Clc1ccn2c1C1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1cc2n(c1)C1CC2C1 | 153.612 | 40.454 | 2.5736 | 1 | 0 | 18 | 4.93 |
CNC1=C(CO)C(N)=CS1 | CNc1scc(N)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 158.226 | 44.2009 | 0.8643 | 4 | 3 | 20 | 58.28 |
O=C1NCC2N1CS2(=O)=O | O=C1NCC2N1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=C1NCC2N1CS2(=O)=O | 162.17 | 32.8125 | -1.2764 | 3 | 1 | 16 | 66.48 |
CC1=CC2=C(S1)C(=O)SN2 | Cc1cc2[nH]sc(=O)c2s1 | false | CC1CC2CCC(C)C2C1 | O=c1s[nH]c2ccsc12 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CC1=CC=CS(=O)(=O)NC1 | CC1=CC=CS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CC=CCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CC1=NSC(=C1)C#CC=C | C=CC#Cc1cc(C)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 149.218 | 43.926 | 1.98902 | 2 | 0 | 17 | 12.89 |
OC1=C(C#N)C(C=C)=CS1 | C=Cc1csc(O)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.19 | 40.7898 | 1.96838 | 3 | 1 | 15 | 44.02 |
CN(C)CC1=CC(N)=NS1 | CN(C)Cc1cc(N)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.242 | 43.9174 | 0.7869 | 4 | 1 | 21 | 42.15 |
CC1=CC(Cl)=C2CC(=O)N12 | Cc1cc(Cl)c2n1C(=O)C2 | false | CC1CC(C)C2C(C)CC12 | O=C1Cc2cccn21 | 155.584 | 38.5095 | 1.64622 | 2 | 0 | 16 | 22 |
CN=C1NS(=O)(=O)C=C1C | CN=C1NS(=O)(=O)C=C1C | true | CCC1CC(C)(C)CC1C | N=C1C=CS(=O)(=O)N1 | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
CC1N(CC1=O)NC(N)=S | CC1C(=O)CN1NC(N)=S | false | CC(C)CC1CC(C)C1C | O=C1CNC1 | 159.214 | 41.0961 | -0.9922 | 3 | 2 | 19 | 58.36 |
NC(C#C)C(O)S(N)(=O)=O | C#CC(N)C(O)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.186 | 35.9224 | -2.4462 | 4 | 3 | 18 | 106.41 | |
O=C1CCN1C1=NC=CS1 | O=C1CCN1c1nccs1 | false | CC1CCC1C1CCCC1 | O=C1CCN1c1nccs1 | 154.194 | 39.084 | 0.8798 | 3 | 0 | 16 | 33.2 |
NC1=CC(O)=C(S1)C1CC1 | Nc1cc(O)c(C2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CC2)c1 | 155.222 | 42.3712 | 1.9133 | 3 | 2 | 19 | 46.25 |
O=S1(=O)ON=CC1CC#C | C#CCC1C=NOS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CC=NO1 | 159.166 | 35.7348 | -0.2759 | 4 | 0 | 15 | 55.73 |
CC1CC2=C(Cl)C=CN=C12 | CC1Cc2c(Cl)ccnc21 | false | CC1CC2C(C)CCCC12 | c1cnc2c(c1)CC2 | 153.612 | 41.366 | 2.3946 | 1 | 0 | 18 | 12.89 |
OS(=O)(=O)CCC=CC=O | O=CC=CCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.182 | 36.2366 | 0.0194 | 3 | 1 | 18 | 71.44 | |
O=CC1NNC(=S)N2CC12 | O=CC1NNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NNCC2CN12 | 157.198 | 39.2154 | -1.3692 | 3 | 2 | 17 | 44.14 |
CC1=CC2CN2C(=S)N1O | CC1=CC2CN2C(=S)N1O | true | CC1CC2CC2C(C)C1C | S=C1NC=CC2CN12 | 156.21 | 40.4745 | 0.5641 | 2 | 1 | 18 | 26.48 |
CC1CN(NS1(=O)=O)C=N | CC1CN(C=N)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNN1 | 163.202 | 37.0072 | -0.86803 | 3 | 2 | 19 | 73.26 |
CCN(C(N)=S)C(=C)CO | C=C(CO)N(CC)C(N)=S | false | CCC(C)C(CC)C(C)C | 160.242 | 45.3912 | 0.0579 | 2 | 2 | 22 | 49.49 | |
OCCC(=C)S(=O)(=O)C#N | C=C(CCO)S(=O)(=O)C#N | false | CCCC(C)C(C)(C)CC | 161.182 | 35.3756 | -0.22162 | 4 | 1 | 17 | 78.16 | |
NC(=S)N(C=CCO)N=C | C=NN(C=CCO)C(N)=S | false | CCCCC(CC)C(C)C | 159.214 | 44.3992 | -0.3464 | 3 | 2 | 19 | 61.85 | |
CCC1=C(SC=C1O)C=O | CCc1c(O)csc1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.206 | 40.7493 | 1.8286 | 3 | 1 | 18 | 37.3 |
O=S1(=O)ONN2C=CC=C12 | O=S1(=O)ONn2cccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)ONn2cccc21 | 160.154 | 32.0635 | -0.3345 | 5 | 1 | 14 | 60.33 |
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