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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CC1CS(=O)(=O)N1C | CC#CC1CS(=O)(=O)N1C | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 159.21 | 38.7878 | -0.3465 | 2 | 0 | 19 | 37.38 |
CC1=CN=C(C)C(Cl)=C1N | Cc1cnc(C)c(Cl)c1N | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 156.616 | 43.1334 | 1.93404 | 2 | 1 | 19 | 38.91 |
CCC=CN(N)S(N)(=O)=O | CCC=CN(N)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.218 | 38.5646 | -0.7107 | 3 | 2 | 21 | 89.42 | |
COS(=O)(=O)C=C(N)C#C | C#CC(N)=CS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 161.182 | 37.0322 | -0.6041 | 4 | 1 | 17 | 69.39 | |
CC12CC(C1)NN2C(N)=S | CC12CC(C1)NN2C(N)=S | true | CC(C)C1CC2CC1(C)C2 | C1C2CC1NN2 | 157.242 | 43.1871 | -0.0287 | 2 | 2 | 21 | 41.29 |
CC1(C)CC2CN2C(=S)N1 | CC1(C)CC2CN2C(=S)N1 | true | CC1CC(C)(C)CC2CC12 | S=C1NCCC2CN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.04 |
CN1CC(=O)C1S(N)(=O)=O | CN1CC(=O)C1S(N)(=O)=O | true | CC1CC(C)C1C(C)(C)C | O=C1CNC1 | 164.186 | 34.5322 | -1.8845 | 4 | 1 | 18 | 80.47 |
CCS(=O)(=O)CNCC#N | CCS(=O)(=O)CNCC#N | true | CCCCCC(C)(C)CC | 162.214 | 37.9435 | -0.50822 | 4 | 1 | 20 | 69.96 | |
C=CCS(=O)(=O)OC1CC1 | C=CCS(=O)(=O)OC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC(=C)C1NCCS1(=O)=O | C=C(C)C1NCCS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
OC(=O)C#CC1=NSC=C1 | O=C(O)C#Cc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 153.162 | 36.6278 | 0.5792 | 3 | 1 | 13 | 50.19 |
CC1NCC(C)(O)S1(=O)=O | CC1NCC(C)(O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
CS(=O)(=O)C=C1CCCC1 | CS(=O)(=O)C=C1CCCC1 | true | CC(C)(C)CC1CCCC1 | C=C1CCCC1 | 160.238 | 41.3948 | 1.4889 | 2 | 0 | 22 | 34.14 |
CS(=O)(=O)CNC(=O)C=C | C=CC(=O)NCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.198 | 38.0505 | -0.7093 | 3 | 1 | 19 | 63.24 | |
CC1=CN2SC(=O)NC2=N1 | Cc1cn2sc(=O)[nH]c2n1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2nccn2s1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
NC1=CN=C(S1)C(=C)C=C | C=CC(=C)c1ncc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.222 | 45.7574 | 1.9245 | 3 | 1 | 18 | 38.91 |
C=C1CC2NCC1S2(=O)=O | C=C1CC2NCC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | C=C1CC2NCC1S2(=O)=O | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 46.17 |
CON(C)C(=S)NC(C)C | CON(C)C(=S)NC(C)C | true | CCC(C)C(C)CC(C)C | 162.258 | 45.6417 | 0.7625 | 2 | 1 | 24 | 24.5 | |
NC(=S)NNC1(CC1)C#N | N#CC1(NNC(N)=S)CC1 | false | CCC1(CCC(C)C)CC1 | C1CC1 | 156.214 | 40.6348 | -0.61962 | 3 | 3 | 18 | 73.87 |
CS(=O)(=O)ON=CC1CC1 | CS(=O)(=O)ON=CC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 163.198 | 37.1448 | 0.3584 | 4 | 0 | 19 | 55.73 |
CC1(CC1NC(N)=S)C#C | C#CC1(C)CC1NC(N)=S | false | CCC1(C)CC1CC(C)C | C1CC1 | 154.238 | 45.2661 | 0.2314 | 1 | 2 | 20 | 38.05 |
CC#CC1=C(N)SC=C1O | CC#Cc1c(O)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 153.206 | 42.9482 | 1.4073 | 3 | 2 | 17 | 46.25 |
OC1=CC=NC2=C1SN=C2 | Oc1ccnc2cnsc12 | false | CC1CCCC2CCCC12 | c1cnc2cnsc2c1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
CC12C=CCC1NS2(=O)=O | CC12C=CCC1NS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)NC2CC=CC21 | 159.21 | 38.0055 | 0.0066 | 2 | 1 | 19 | 46.17 |
O=C1NCS(=O)(=O)C1C#C | C#CC1C(=O)NCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=C1CS(=O)(=O)CN1 | 159.166 | 34.5505 | -1.5097 | 3 | 1 | 15 | 63.24 |
C=CN1C(CS1(=O)=O)C#C | C#CC1CS(=O)(=O)N1C=C | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 157.194 | 38.4438 | -0.2229 | 2 | 0 | 17 | 37.38 |
CC(N)CN(C=O)C(N)=S | CC(N)CN(C=O)C(N)=S | true | CCC(CC(C)C)C(C)C | 161.23 | 43.2048 | -0.9644 | 3 | 2 | 21 | 72.35 | |
CCCNC1=NC(C)=CS1 | CCCNc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.254 | 45.6317 | 2.27342 | 3 | 1 | 22 | 24.92 |
OC1CC(=O)C2=C1SC=C2 | O=C1CC(O)c2sccc21 | false | CC1CC(C)C2CCCC12 | O=C1CCc2sccc21 | 154.19 | 38.2263 | 1.3679 | 3 | 1 | 16 | 37.3 |
NC1CCC1(N)S(N)(=O)=O | NC1CCC1(N)S(N)(=O)=O | true | CC1CCC1(C)C(C)(C)C | C1CCC1 | 165.218 | 37.235 | -1.949 | 4 | 3 | 21 | 112.2 |
NC(=O)C1=C2CNC2=NS1 | NC(=O)c1snc2c1CN2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CN2 | 155.182 | 37.9586 | 0.1675 | 4 | 2 | 15 | 68.01 |
CN(C=O)C1=C(N)C=CS1 | CN(C=O)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.21 | 43.1984 | 0.9229 | 3 | 1 | 18 | 46.33 |
OC1=CC2=C(CCC=C2)S1 | Oc1cc2c(s1)CCC=C2 | false | CC1CC2CCCCC2C1 | C1=Cc2ccsc2CC1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
NC(CO)C1=CSC(N)=N1 | Nc1nc(C(N)CO)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.214 | 40.5406 | -0.2826 | 5 | 3 | 19 | 85.16 |
CC1=CC(CN)=C(CO)S1 | Cc1cc(CN)c(CO)s1 | false | CCC1CC(C)CC1CC | c1ccsc1 | 157.238 | 42.8702 | 1.00752 | 3 | 2 | 21 | 46.25 |
CC1=NC(=N)C=CC=C1Cl | Cc1nc(=N)cccc1Cl | false | CC1CCCC(C)C(C)C1 | N=c1cccccn1 | 154.6 | 39.8387 | 1.52289 | 2 | 1 | 17 | 36.74 |
CN=C1NC=C(S1)C(C)O | CN=c1[nH]cc(C(C)O)s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 158.226 | 40.7905 | 0.66 | 3 | 2 | 20 | 48.38 |
C=CC1C2C=NNC(=S)N12 | C=CC1C2C=NNC(=S)N12 | true | CCC1C2CCCC(C)C12 | S=C1NN=CC2CN12 | 153.21 | 43.8377 | 0.0991 | 2 | 1 | 17 | 27.4 |
CC1=CC=C(Cl)C2=C1CC2 | Cc1ccc(Cl)c2c1CC2 | false | CC1CCC(C)C2CCC12 | c1ccc2c(c1)CC2 | 152.624 | 43.597 | 2.74702 | 0 | 0 | 19 | 0 |
CCOC1=NSC=C1NC | CCOc1nscc1NC | false | CCCC1CCCC1CC | c1cnsc1 | 158.226 | 42.8297 | 1.5835 | 4 | 1 | 20 | 34.15 |
OCC1=CN=C(CC=O)S1 | O=CCc1ncc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 37.8048 | 0.3768 | 4 | 1 | 17 | 50.19 |
CC1NS(=O)(=O)C1(C)C#N | CC1NS(=O)(=O)C1(C)C#N | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCN1 | 160.198 | 35.5355 | -0.40982 | 3 | 1 | 18 | 69.96 |
CN1C=C(Cl)C(=O)C=C1C | Cc1cc(=O)c(Cl)cn1C | false | CC1CC(C)C(C)CC1C | O=c1cc[nH]cc1 | 157.6 | 41.43 | 1.34712 | 2 | 0 | 18 | 22 |
C=CC1CN1C(=S)NC=N | C=CC1CN1C(=S)NC=N | true | CCCC(C)C1CC1CC | C1CN1 | 155.226 | 45.2084 | 0.33817 | 2 | 2 | 19 | 38.89 |
CS(=O)(=O)N1CCC(=N)N1 | CS(=O)(=O)N1CCC(=N)N1 | true | CC1CCC(C(C)(C)C)C1 | N=C1CCNN1 | 163.202 | 37.0292 | -0.86643 | 3 | 2 | 19 | 73.26 |
OS(=O)(=O)C1OC=CC1=C | C=C1C=COC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C=C1C=COC1 | 162.166 | 34.7016 | 0.3004 | 3 | 1 | 16 | 63.6 |
CC1=NN=C(S1)C(O)CN | Cc1nnc(C(O)CN)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 159.214 | 38.6602 | -0.16138 | 5 | 2 | 19 | 72.03 |
O=S1(=O)CCC2(NC12)C#C | C#CC12CCS(=O)(=O)C1N2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)CCC2NC21 | 157.194 | 36.8915 | -0.8938 | 3 | 1 | 17 | 56.08 |
NC1=CNNC2=C1SC=C2 | NC1=CNNc2ccsc21 | false | CC1CCCC2CCCC12 | C1=Cc2sccc2NN1 | 153.21 | 43.2418 | 0.9353 | 4 | 3 | 17 | 50.08 |
C=CC(C=O)C1=CN=CS1 | C=CC(C=O)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 153.206 | 41.116 | 1.6116 | 3 | 0 | 17 | 29.96 |
CC1=C(O)C2=CSC=C2N1 | Cc1[nH]c2cscc2c1O | false | CC1CC2CCCC2C1C | c1cc2cscc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
NS(=O)(=O)C1CNC1C#N | N#CC1NCC1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 161.186 | 34.2989 | -1.86112 | 4 | 2 | 17 | 95.98 |
CC1=NSC(=N1)C1CCN1 | Cc1nsc(C2CCN2)n1 | false | CC1CCC(C2CCC2)C1 | c1nsc(C2CCN2)n1 | 155.226 | 40.0067 | 0.88092 | 4 | 1 | 19 | 37.81 |
CC1=C(CC=C)SC(N)=C1 | C=CCc1sc(N)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 153.25 | 47.3694 | 2.36722 | 2 | 1 | 21 | 26.02 |
CNCC1=NC=NS1(=O)=O | CNCC1=NC=NS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=NC=N1 | 161.186 | 38.7735 | -1.024 | 4 | 1 | 17 | 70.89 |
CC1OC1(C#C)S(N)(=O)=O | C#CC1(S(N)(=O)=O)OC1C | false | CCC1(C(C)(C)C)CC1C | C1CO1 | 161.182 | 35.2182 | -0.9769 | 3 | 1 | 17 | 72.69 |
O=S1(=O)NC2CCOC2=C1 | O=S1(=O)C=C2OCCC2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)C=C2OCCC2N1 | 161.182 | 34.4955 | -0.4503 | 3 | 1 | 17 | 55.4 |
CC(C=C)N(C=C)C(N)=S | C=CC(C)N(C=C)C(N)=S | false | CCC(C)C(CC)C(C)C | 156.254 | 48.4804 | 1.25 | 1 | 1 | 22 | 29.26 | |
CC1C2OC1C1=CSC=C21 | CC1C2OC1c1cscc12 | false | CC1C2CC1C1CCCC21 | c1scc2c1C1CC2O1 | 152.218 | 40.05 | 2.5102 | 2 | 0 | 18 | 9.23 |
CC1(N)C(O)CNS1(=O)=O | CC1(N)C(O)CNS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCN1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
N=CN1C2CCC2NC1=S | N=CN1C(=S)NC2CCC21 | false | CCC1C(C)CC2CCC21 | S=C1NC2CCC2N1 | 155.226 | 43.1664 | 0.31457 | 2 | 2 | 19 | 39.12 |
CC1=C2C=CSC2=C(N)S1 | Cc1sc(N)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2s1 | 169.274 | 48.8514 | 2.85342 | 3 | 1 | 17 | 26.02 |
CCC1=NOC(C#C)=C1Cl | C#Cc1onc(CC)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 155.584 | 38.826 | 1.8717 | 2 | 0 | 16 | 26.03 |
CC1CN(C1)C(=S)N(C)C | CC1CN(C(=S)N(C)C)C1 | false | CC1CC(C(C)C(C)C)C1 | C1CNC1 | 158.27 | 47.022 | 0.7846 | 1 | 0 | 24 | 6.48 |
CNC1=CC(OC)=C(N)S1 | CNc1cc(OC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.226 | 44.8301 | 1.3806 | 4 | 2 | 20 | 47.28 |
CC1=NC(CC=O)=C(C)S1 | Cc1nc(CC=O)c(C)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 155.222 | 41.356 | 1.50134 | 3 | 0 | 19 | 29.96 |
CCC(NC(=S)NC)C=O | CCC(C=O)NC(=S)NC | false | CCC(C)CC(CC)CC | 160.242 | 44.9364 | 0.0578 | 2 | 2 | 22 | 41.13 | |
CNC(=S)N1OCC(C)=C1 | CNC(=S)N1C=C(C)CO1 | false | CCC(C)C1CCC(C)C1 | C1=CNOC1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
C=CS(=O)(=O)CONC=N | C=CS(=O)(=O)CONC=N | true | CCCCCC(C)(C)CC | 164.186 | 36.9882 | -0.36953 | 4 | 2 | 18 | 79.25 | |
NCCNS(=O)(=O)C=CN | NC=CS(=O)(=O)NCCN | false | CCCCC(C)(C)CCC | 165.218 | 39.3043 | -1.7056 | 4 | 3 | 21 | 98.21 | |
CC(C)OS(=O)(=O)CC#N | CC(C)OS(=O)(=O)CC#N | true | CCCC(C)(C)CC(C)C | 163.198 | 35.6208 | 0.26478 | 4 | 0 | 19 | 67.16 | |
CS(=O)(=O)C1C(O)C1C#N | CS(=O)(=O)C1C(O)C1C#N | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 161.182 | 33.7416 | -1.08612 | 4 | 1 | 17 | 78.16 |
CC1=CC2=C(OCC2=C)S1 | C=C1COc2sc(C)cc21 | false | CC1CC2CCC(C)C2C1 | C=C1COc2sccc21 | 152.218 | 43.585 | 2.46212 | 2 | 0 | 18 | 9.23 |
CNC(=S)N(C)C(=N)C#N | CNC(=S)N(C)C(=N)C#N | true | CCC(C)C(C)C(C)CC | 156.214 | 42.7604 | -0.07665 | 3 | 2 | 18 | 62.91 | |
CC1C2OCC(O2)S1(=O)=O | CC1C2OCC(O2)S1(=O)=O | true | CC1C2CCC(C2)C1(C)C | O=S1(=O)CC2OCC1O2 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 52.6 |
C1NN=COC2=C1SC=N2 | C1=NNCc2scnc2O1 | false | C1CCC2CCCC2CC1 | C1=NNCc2scnc2O1 | 155.182 | 38.0737 | 0.5684 | 5 | 1 | 15 | 46.51 |
CC1ONS(=O)(=O)C=C1N | CC1ONS(=O)(=O)C=C1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCON1 | 164.186 | 34.8729 | -0.9604 | 4 | 2 | 18 | 81.42 |
CC(C)NN1CCNC1=S | CC(C)NN1CCNC1=S | true | CC(C)CC1CCCC1C | S=C1NCCN1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
COC1COC=CS1(=O)=O | COC1COC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=COCC1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
NN=C1NC2=C(CCC2)S1 | NN=c1[nH]c2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2c(s1)CCC2 | 155.226 | 40.4451 | 0.3393 | 3 | 2 | 19 | 54.17 |
CC(C)=NNS(=O)(=O)C=C | C=CS(=O)(=O)NN=C(C)C | false | CCC(C)(C)CCC(C)C | 162.214 | 41.0355 | 0.4451 | 3 | 1 | 20 | 58.53 | |
ClC1=C(CC#C)NOC1=N | C#CCc1[nH]oc(=N)c1Cl | false | CCCC1CCC(C)C1C | N=c1cc[nH]o1 | 156.572 | 36.4604 | 0.91627 | 2 | 2 | 15 | 52.78 |
CC=CN1SC(=O)C(N)=N1 | CC=Cn1nc(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cn[nH]s1 | 157.198 | 41.7904 | 0.3776 | 5 | 1 | 17 | 60.91 |
OC(CC=O)C1=CSC=N1 | O=CCC(O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.194 | 37.7548 | 0.7655 | 4 | 1 | 17 | 50.19 |
CC1=C(O)N2CCC2=C1Cl | Cc1c(Cl)c2n(c1O)CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 157.6 | 39.5478 | 1.71162 | 2 | 1 | 18 | 25.16 |
OCC1=NC(OC=C)=CS1 | C=COc1csc(CO)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 38.8618 | 1.1577 | 4 | 1 | 17 | 42.35 |
CC1OCC2=C(O1)SC=N2 | CC1OCc2ncsc2O1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)OCOC2 | 157.194 | 36.993 | 1.3981 | 4 | 0 | 17 | 31.35 |
NC(=S)NN=CC#CC#C | C#CC#CC=NNC(N)=S | false | CCCCCCCC(C)C | 151.194 | 45.0221 | -0.558 | 2 | 2 | 15 | 50.41 | |
CC1=C2N=CN=NC2=CS1 | Cc1scc2nncnc12 | false | CC1CCC2CCCCC12 | c1nnc2cscc2n1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
N=C1SN=CN1C=CC#N | N#CC=Cn1cnsc1=N | false | CCCCC1CCCC1C | N=c1[nH]cns1 | 152.182 | 36.9017 | 0.41835 | 5 | 1 | 14 | 65.46 |
CC1(C)OC1CS(N)(=O)=O | CC1(C)OC1CS(N)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CO1 | 165.214 | 36.9262 | -0.5477 | 3 | 1 | 21 | 72.69 |
CCCC#CC1=NN=CS1 | CCCC#Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 152.222 | 41.695 | 1.6897 | 3 | 0 | 18 | 25.78 |
CNCC1=CNC(O)=C1Cl | CNCc1c[nH]c(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 40.2312 | 1.0931 | 2 | 3 | 19 | 48.05 |
C=CC(=C)N1C=NSC1=N | C=CC(=C)n1cnsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]cns1 | 153.21 | 41.4857 | 1.08077 | 4 | 1 | 17 | 41.67 |
NCC#CC(N)S(N)(=O)=O | NCC#CC(N)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.202 | 37.913 | -2.4782 | 4 | 3 | 19 | 112.2 | |
C=C1NC(=S)NC1=CC=O | C=c1[nH]c(=S)[nH]c1=CC=O | false | CCCC1CC(C)CC1C | C=c1[nH]c(=S)[nH]c1=C | 154.194 | 41.2784 | -0.53801 | 2 | 2 | 16 | 48.65 |
NC(=S)NCC1(CO1)C#C | C#CC1(CNC(N)=S)CO1 | false | CCC1(CCC(C)C)CC1 | C1CO1 | 156.21 | 42.3041 | -0.7782 | 2 | 2 | 18 | 50.58 |
CC(C)N1C=CCNC1=S | CC(C)N1C=CCNC1=S | true | CC(C)C1CCCCC1C | S=C1NC=CCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
CNN1CC2CC2NC1=S | CNN1CC2CC2NC1=S | true | CCC1CC2CC2CC1C | S=C1NCC2CC2N1 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
CC1=CC=C(S1)C1(N)CC1 | Cc1ccc(C2(N)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CC2)c1 | 153.25 | 44.1554 | 2.00432 | 2 | 1 | 21 | 26.02 |
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