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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C2OC(C)C2=NS1 | CCc1snc2c1OC2C | false | CCC1CCC2C(C)CC12 | c1snc2c1OC2 | 155.222 | 40.535 | 2.1589 | 3 | 0 | 19 | 22.12 |
CC12CC(N1)S(=O)(=O)C2=O | CC12CC(N1)S(=O)(=O)C2=O | true | CC1C2(C)CC(C2)C1(C)C | O=C1C2CC(N2)S1(=O)=O | 161.182 | 33.8725 | -0.9805 | 4 | 1 | 17 | 63.24 |
CN1CC1C1=C(O)C=CS1 | CN1CC1c1sccc1O | false | CC1CCCC1C1CC1C | c1csc(C2CN2)c1 | 155.222 | 41.3548 | 1.4402 | 3 | 1 | 19 | 23.24 |
CCC(COC)NC(N)=S | CCC(COC)NC(N)=S | true | CCCC(CC)CC(C)C | 162.258 | 45.8761 | 0.2446 | 2 | 2 | 24 | 47.28 | |
C1CC2CC1C1=NSN=C21 | C1CC2CC1c1nsnc12 | false | C1CC2C3CCC(C3)C2C1 | C1CC2CC1c1nsnc12 | 152.222 | 39.242 | 1.9028 | 3 | 0 | 18 | 25.78 |
CN(C)C1=CS(=O)(=O)CC1 | CN(C)C1=CS(=O)(=O)CC1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 161.226 | 40.1738 | 0.2079 | 3 | 0 | 21 | 37.38 |
C=CS(=O)(=O)ON=CC#C | C#CC=NOS(=O)(=O)C=C | false | CCCCCC(C)(C)CC | 159.166 | 37.5268 | 0.0953 | 4 | 0 | 15 | 55.73 | |
CC1=NC=C(O)C(C)=C1Cl | Cc1ncc(O)c(C)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 157.6 | 40.3858 | 2.05744 | 2 | 1 | 18 | 33.12 |
C=CC#CC1=NSC(=O)S1 | C=CC#Cc1nsc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1scns1 | 169.23 | 43.336 | 1.1023 | 4 | 0 | 13 | 29.96 |
CNC=CS(=O)(=O)NOC | CNC=CS(=O)(=O)NOC | true | CCCCC(C)(C)CCC | 166.202 | 37.2642 | -0.8422 | 4 | 2 | 20 | 67.43 | |
CC(CC1=NN=CS1)=NO | CC(Cc1nncs1)=NO | false | CCC(C)CC1CCCC1 | c1nncs1 | 157.198 | 38.5085 | 0.9307 | 5 | 1 | 17 | 58.37 |
NC1C2CC2N(O)S1(=O)=O | NC1C2CC2N(O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=S1(=O)CC2CC2N1 | 164.186 | 32.4157 | -1.3057 | 4 | 2 | 18 | 83.63 |
[O-][N+](=O)C1=CC(=NS1)C#C | C#Cc1cc([N+](=O)[O-])sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 154.15 | 36.7034 | 1.0326 | 4 | 0 | 12 | 56.03 |
NCC=CCC1=CC=NS1 | NCC=CCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.238 | 44.0124 | 1.2005 | 3 | 1 | 20 | 38.91 |
CCN=C1C=CNS1(=O)=O | CCN=C1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | N=C1C=CNS1(=O)=O | 160.198 | 39.1715 | -0.1485 | 3 | 1 | 18 | 58.53 |
C=CC1OCS(=O)(=O)C=C1 | C=CC1C=CS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCOC1 | 160.194 | 37.9968 | 0.4572 | 3 | 0 | 18 | 43.37 |
O=C1CN2C=CS(=O)(=O)C12 | O=C1CN2C=CS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=C1CN2C=CS(=O)(=O)C12 | 159.166 | 33.5608 | -0.9032 | 4 | 0 | 15 | 54.45 |
CC(O)C#CS(=O)(=O)C#N | CC(O)C#CS(=O)(=O)C#N | true | CCC(C)(C)CCC(C)C | 159.166 | 33.9896 | -0.77602 | 4 | 1 | 15 | 78.16 | |
CN(C(N)=S)C(=N)CC#N | CN(C(=N)CC#N)C(N)=S | false | CCCC(C)C(C)C(C)C | 156.214 | 42.5051 | 0.05275 | 3 | 2 | 18 | 76.9 | |
CC(C)ON1C=CC(Cl)=C1 | CC(C)On1ccc(Cl)c1 | false | CC(C)CC1CCC(C)C1 | c1cc[nH]c1 | 159.616 | 41.158 | 1.9785 | 2 | 0 | 20 | 14.16 |
CC1(CS(=O)(=O)C=O)CN1 | CC1(CS(=O)(=O)C=O)CN1 | true | CCC(C)(C)CC1(C)CC1 | C1CN1 | 163.198 | 36.945 | -1.0467 | 4 | 1 | 19 | 73.15 |
CCC(O)C1=CC(=O)SN1 | CCC(O)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 159.21 | 40.1905 | 0.8798 | 3 | 2 | 19 | 53.09 |
CC=NNS(=O)(=O)CC#N | CC=NNS(=O)(=O)CC#N | true | CCCCC(C)(C)CCC | 161.186 | 36.7015 | -0.56492 | 4 | 1 | 17 | 82.32 | |
O=S(=O)(CC#C)C1CCC1 | C#CCS(=O)(=O)C1CCC1 | false | CCCC(C)(C)C1CCC1 | C1CCC1 | 158.222 | 40.2588 | 0.5869 | 2 | 0 | 20 | 34.14 |
CNCCCNC(=S)NC | CNCCCNC(=S)NC | true | CCCCCCC(C)CC | 161.274 | 48.2041 | -0.3102 | 2 | 3 | 25 | 36.09 | |
CC1=NNC(C1)S(N)(=O)=O | CC1=NNC(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=NNCC1 | 163.202 | 37.7569 | -1.0298 | 4 | 2 | 19 | 84.55 |
CCC1=NSC(=C1)C(C)=C | C=C(C)c1cc(CC)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
CN1C=C2NS(=O)(=O)C2=C1 | Cn1cc2c(c1)S(=O)(=O)N2 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Nc2c[nH]cc21 | 158.182 | 36.2215 | 0.1393 | 3 | 1 | 16 | 51.1 |
O=C1SN(C=CC#C)N=C1 | C#CC=Cn1ncc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cn[nH]s1 | 152.178 | 40.537 | 0.4087 | 4 | 0 | 14 | 34.89 |
CCOC1=C2NCC2=NS1 | CCOc1snc2c1NC2 | false | CCCC1CCC2CCC12 | c1snc2c1NC2 | 156.21 | 40.6097 | 1.4673 | 4 | 1 | 18 | 34.15 |
C1NC2CC1C1=C2SC=C1 | c1cc2c(s1)C1CC2CN1 | false | C1CC2C3CCC(C3)C2C1 | c1cc2c(s1)C1CC2CN1 | 151.234 | 42.4207 | 1.8797 | 2 | 1 | 19 | 12.03 |
NCC1=NN=CC(Cl)=C1O | NCc1nncc(Cl)c1O | false | CCC1CCCC(C)C1C | c1ccnnc1 | 159.576 | 36.5982 | 0.2943 | 4 | 2 | 16 | 72.03 |
CC1NC2=C(SC=C12)C#N | CC1Nc2c1csc2C#N | false | CCC1CCC2C(C)CC12 | c1scc2c1CN2 | 150.206 | 41.0717 | 2.10628 | 3 | 1 | 16 | 35.82 |
NN1C=C(C#C)C(Cl)=C1N | C#Cc1cn(N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 155.588 | 41.9398 | 0.4188 | 3 | 2 | 16 | 56.97 |
CC1(CO)NC=CS1(=O)=O | CC1(CO)NC=CS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)C=CNC1 | 163.198 | 36.6863 | -0.8159 | 4 | 2 | 19 | 66.4 |
NCC1=CC(=CS1)C1CN1 | NCc1cc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CN2)cs1 | 154.238 | 42.9541 | 0.8511 | 3 | 2 | 20 | 47.96 |
CC(N)(CC=C)S(N)(=O)=O | C=CCC(C)(N)S(N)(=O)=O | false | CCCC(C)(C)C(C)(C)C | 164.23 | 40.5136 | -0.4741 | 3 | 2 | 22 | 86.18 | |
C1C2ON=C3SN=CN3C12 | C1=NSC2=NOC3CC3N12 | false | C1CC2CCC3CC3C2C1 | C1=NSC2=NOC3CC3N12 | 155.182 | 38.635 | 0.4206 | 5 | 0 | 15 | 37.19 |
O=S1(=O)COC2CNC2C1 | O=S1(=O)COC2CNC2C1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)COC2CNC2C1 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 55.4 |
CC1=C(C)N(O)C(=S)NC1 | CC1=C(C)N(O)C(=S)NC1 | true | CC1CCC(C)C(C)C1C | S=C1NC=CCN1 | 158.226 | 42.6002 | 0.8596 | 2 | 2 | 20 | 35.5 |
CC=NN(C)S(=O)(=O)CN | CC=NN(C)S(=O)(=O)CN | true | CCCC(C)C(C)(C)CC | 165.218 | 39.9032 | -0.8301 | 4 | 1 | 21 | 75.76 | |
NC(=N)CS(=O)(=O)C1CO1 | N=C(N)CS(=O)(=O)C1CO1 | false | CC(C)CC(C)(C)C1CC1 | C1CO1 | 164.186 | 35.4409 | -1.30653 | 4 | 2 | 18 | 96.54 |
CC1=CSN=C1C(=O)C#N | Cc1csnc1C(=O)C#N | false | CCC(C)C1CCCC1C | c1cnsc1 | 152.178 | 36.7945 | 1.1578 | 4 | 0 | 14 | 53.75 |
CC(=O)NC(=S)NCC#C | C#CCNC(=S)NC(C)=O | false | CCCCC(C)CC(C)C | 156.21 | 43.2504 | -0.3698 | 2 | 2 | 18 | 41.13 | |
CC(N)=C1CONS1(=O)=O | CC(N)=C1CONS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1CONS1(=O)=O | 164.186 | 34.8949 | -0.9588 | 4 | 2 | 18 | 81.42 |
CS(=O)(=O)N(CCO)N=C | C=NN(CCO)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 166.202 | 38.1846 | -1.1441 | 4 | 1 | 20 | 69.97 | |
CC1=C(C#C)N(N)C=C1Cl | C#Cc1c(C)c(Cl)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 154.6 | 42.2644 | 1.14502 | 2 | 1 | 17 | 30.95 |
C1C2CN=C3SNC=C3C12 | C1=C2C(=NCC3CC23)SN1 | false | C1CC2CCC3CC3C2C1 | C1=C2C(=NCC3CC23)SN1 | 152.222 | 42.7087 | 1.1699 | 3 | 1 | 18 | 24.39 |
S=C(N1CC1)N1CCN=C1 | S=C(N1C=NCC1)N1CC1 | false | CC(C1CCCC1)C1CC1 | S=C(N1C=NCC1)N1CC1 | 155.226 | 44.236 | -0.0692 | 2 | 0 | 19 | 18.61 |
CNC(=S)N1CCC1CN | CNC(=S)N1CCC1CN | true | CCC(C)C1CCC1CC | C1CNC1 | 159.258 | 45.8231 | -0.4763 | 2 | 2 | 23 | 41.29 |
CCN(CC)S(=O)(=O)NO | CCN(CC)S(=O)(=O)NO | true | CCC(CC)C(C)(C)CC | 168.218 | 36.763 | -0.4482 | 3 | 2 | 22 | 69.64 | |
OC(C1CN1)C1=CSC=C1 | OC(c1ccsc1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1cc(CC2CN2)cs1 | 155.222 | 41.0695 | 0.7533 | 3 | 2 | 19 | 42.17 |
O=S1(=O)CNC2C=COC12 | O=S1(=O)CNC2C=COC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNC2C=COC21 | 161.182 | 34.7235 | -0.7995 | 4 | 1 | 17 | 55.4 |
O=S(=O)(CCC1CO1)C#N | N#CS(=O)(=O)CCC1CO1 | false | CCC(C)(C)CCC1CC1 | C1CO1 | 161.182 | 33.7568 | -0.32882 | 4 | 0 | 17 | 70.46 |
CNN(C=O)C1=CC=CS1 | CNN(C=O)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.21 | 41.9217 | 0.8453 | 3 | 1 | 18 | 32.34 |
O=CS(=O)(=O)C1C=CC=C1 | O=CS(=O)(=O)C1C=CC=C1 | true | CCC(C)(C)C1CCCC1 | C1=CCC=C1 | 158.178 | 37.7383 | 0.086 | 3 | 0 | 16 | 51.21 |
N=C1SNC(=C1)C1COC1 | N=c1cc(C2COC2)[nH]s1 | false | CC1CCC(C2CCC2)C1 | N=c1cc(C2COC2)[nH]s1 | 156.21 | 38.0844 | 0.66947 | 3 | 2 | 18 | 48.87 |
CN(CC1=CN=CS1)C=O | CN(C=O)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.21 | 39.645 | 0.7313 | 3 | 0 | 18 | 33.2 |
CC1C=COC2=C1N=CS2 | CC1C=COc2scnc21 | false | CC1CCCC2CCCC12 | C1=COc2scnc2C1 | 153.206 | 40.297 | 2.1527 | 3 | 0 | 17 | 22.12 |
OC1C(O)(CS1(=O)=O)C#C | C#CC1(O)CS(=O)(=O)C1O | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCC1 | 162.166 | 33.5764 | -1.9025 | 4 | 2 | 16 | 74.6 |
CCC1=C(Cl)C=NC(=O)N1 | CCc1[nH]c(=O)ncc1Cl | false | CCC1CC(C)CCC1C | O=c1nccc[nH]1 | 158.588 | 39.2457 | 0.9857 | 2 | 1 | 17 | 45.75 |
CNC(C)=C(C)S(O)(=O)=O | CNC(C)=C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 165.214 | 38.9823 | 0.345 | 3 | 2 | 21 | 66.4 | |
ClC1=CN=CC2=C1C=CN2 | Clc1cncc2[nH]ccc12 | false | CC1CCCC2CCCC12 | c1cc2cc[nH]c2cn1 | 152.584 | 41.1037 | 2.2163 | 1 | 1 | 15 | 28.68 |
O=S1(=O)C2CC=CC1C=C2 | O=S1(=O)C2C=CCC1C=C2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=CCC1C=C2 | 156.206 | 39.3928 | 0.6681 | 2 | 0 | 18 | 34.14 |
CC1CC(C)(C)NS1(=O)=O | CC1CC(C)(C)NS1(=O)=O | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCN1 | 163.242 | 40.2135 | 0.4766 | 2 | 1 | 23 | 46.17 |
O=S1(=O)CCCN=CNC1 | O=S1(=O)CCCN=CNC1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCN=CNC1 | 162.214 | 39.7655 | -0.6197 | 4 | 1 | 20 | 58.53 |
C=CC=COC1=NN=NS1 | C=CC=COc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 155.182 | 37.669 | 1.0116 | 5 | 0 | 15 | 47.9 |
O=S1(=O)CC=COC11CC1 | O=S1(=O)CC=COC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CC=COC12CC2 | 160.194 | 35.9768 | 0.4352 | 3 | 0 | 18 | 43.37 |
CC12CNC(=S)NCC1N2 | CC12CNC(=S)NCC1N2 | true | CC1CCC2CC2(C)CC1 | S=C1NCC2NC2CN1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 46 |
CCC=C1NS(=O)(=O)C=C1 | CCC=C1C=CS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)N1 | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
C1C2CC1C1=C(O2)SC=C1 | c1cc2c(s1)OC1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | c1cc2c(s1)OC1CC2C1 | 152.218 | 40.71 | 2.3865 | 2 | 0 | 18 | 9.23 |
CC1N2CC2C2=C1SC=N2 | CC1c2scnc2C2CN12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)CN1CC21 | 152.222 | 39.976 | 1.5744 | 3 | 0 | 18 | 15.9 |
C=CC1=CSC=C1NC=O | C=Cc1cscc1NC=O | false | CCCC1CCCC1CC | c1ccsc1 | 153.206 | 44.0967 | 1.9594 | 2 | 1 | 17 | 29.1 |
CC1(CC1N)NS(C)(=O)=O | CC1(NS(C)(=O)=O)CC1N | false | CC1CC1(C)CC(C)(C)C | C1CC1 | 164.23 | 38.9769 | -0.9747 | 3 | 2 | 22 | 72.19 |
O=S1(=O)CC2CON=CC12 | O=S1(=O)CC2CON=CC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2CON=CC21 | 161.182 | 35.5088 | -0.5844 | 4 | 0 | 17 | 55.73 |
CC1=C2SC(=O)NN2N=C1 | Cc1cnn2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]n2nccc2s1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CCC1=C(CC)C(C)=NS1 | CCc1snc(C)c1CC | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.266 | 45.607 | 2.57632 | 2 | 0 | 23 | 12.89 |
CC(=C)C1=C(Cl)C(=O)NS1 | C=C(C)c1s[nH]c(=O)c1Cl | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 175.64 | 44.6577 | 2.1229 | 2 | 1 | 16 | 32.86 |
CNCS(=O)(=O)NCC#N | CNCS(=O)(=O)NCC#N | true | CCCCC(C)(C)CCC | 163.202 | 36.4622 | -1.39372 | 4 | 2 | 19 | 81.99 | |
CN=C1C=C(SN1N)C=C | C=Cc1cc(=NC)n(N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 155.226 | 44.0374 | 0.4369 | 4 | 1 | 19 | 43.31 |
CN1CC2C(C#C)N2C1=S | C#CC1C2CN(C)C(=S)N12 | false | CCC1C2CC(C)C(C)C12 | S=C1NCC2CN12 | 152.222 | 43.476 | -0.0973 | 1 | 0 | 18 | 6.25 |
C=NN1C=C2SC=CC2=C1 | C=Nn1cc2ccsc2c1 | false | CCC1CC2CCCC2C1 | c1cc2c[nH]cc2s1 | 150.206 | 44.762 | 2.1665 | 3 | 0 | 16 | 17.29 |
CNN1C=C(Cl)C(N)=C1C | CNn1cc(Cl)c(N)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 43.8761 | 1.20542 | 3 | 2 | 20 | 42.98 |
NC1=CC(NCC=O)=NS1 | Nc1cc(NCC=O)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.198 | 41.0801 | 0.3361 | 5 | 2 | 17 | 68.01 |
CC1=CC(OCC#N)=NS1 | Cc1cc(OCC#N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 154.194 | 37.959 | 1.3539 | 4 | 0 | 16 | 45.91 |
CN(C)C(=S)NCC(C)=C | C=C(C)CNC(=S)N(C)C | false | CC(C)CCC(C)C(C)C | 158.27 | 49.1017 | 0.9986 | 1 | 1 | 24 | 15.27 | |
CC1(C)OC(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(C)(C)O1 | false | CC1CC(C)(C)C(C)(C)C1 | C=C1NS(=O)(=O)CO1 | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
N=C1NC(=CS1)C#CC#N | N#CC#Cc1csc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 149.178 | 37.0154 | 0.43075 | 3 | 2 | 13 | 63.43 |
CC(C)(C)CC1=CSC=N1 | CC(C)(C)Cc1cscn1 | false | CC(C)(C)CC1CCCC1 | c1cscn1 | 155.266 | 45.273 | 2.7317 | 2 | 0 | 23 | 12.89 |
OCC1=CN2SN=CC2=N1 | OCc1cn2sncc2n1 | false | CCC1CC2CCCC2C1 | c1cn2sncc2n1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
CCC1=CC(Cl)=CC=C1N | CCc1cc(Cl)ccc1N | false | CCC1CC(C)CCC1C | c1ccccc1 | 155.628 | 45.2424 | 2.4846 | 1 | 1 | 20 | 26.02 |
OC1=C2CC=COC2=CS1 | Oc1scc2c1CC=CO2 | false | CC1CCC2CCCCC12 | C1=COc2cscc2C1 | 154.19 | 39.4558 | 1.9023 | 3 | 1 | 16 | 29.46 |
CC#CC1=NC=NS1(=O)=O | CC#CC1=NC=NS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=NC=N1 | 156.166 | 38.2968 | -0.2201 | 3 | 0 | 14 | 58.86 |
CCC1=C(C#C)C(N)=NS1 | C#Cc1c(N)nsc1CC | false | CCC1CCC(C)C1CC | c1cnsc1 | 152.222 | 43.8394 | 1.269 | 3 | 1 | 18 | 38.91 |
S=C1NCCC2CCNN12 | S=C1NCCC2CCNN12 | true | CC1CCCC2CCCC12 | S=C1NCCC2CCNN12 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.3 |
CN1C(=S)NC2=CNC=C12 | Cn1c(=S)[nH]c2c[nH]cc21 | false | CC1CC2CCCC2C1C | S=c1[nH]c2c[nH]cc2[nH]1 | 153.21 | 42.4544 | 1.56399 | 2 | 2 | 17 | 36.51 |
CCOC=CCNC(N)=S | CCOC=CCNC(N)=S | true | CCCCCCCC(C)C | 160.242 | 45.5541 | 0.3698 | 2 | 2 | 22 | 47.28 | |
C=CCNC1=NNSC1=O | C=CCNc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 157.198 | 41.4214 | 0.4293 | 4 | 2 | 17 | 57.78 |
CCS(=O)(=O)NNCC#N | CCS(=O)(=O)NNCC#N | true | CCCCCC(C)(C)CC | 163.202 | 36.2122 | -1.04612 | 4 | 2 | 19 | 81.99 | |
CN1CC=CN(N=C)C1=S | C=NN1C=CCN(C)C1=S | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 155.226 | 45.756 | 0.648 | 2 | 0 | 19 | 18.84 |
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