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(NC1CC1)S(C)(=O)=O | CC(NC1CC1)S(C)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CC1 | 163.242 | 40.4635 | 0.129 | 3 | 1 | 23 | 46.17 |
CC1=CC2=CC(=O)SN2O1 | Cc1cc2cc(=O)sn2o1 | false | CC1CC2CC(C)CC2C1 | O=c1cc2ccon2s1 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
NC1=NC=C(Cl)C(=O)C=N1 | Nc1ncc(Cl)c(=O)cn1 | false | CC1CCC(C)C(C)CC1 | O=c1ccncnc1 | 157.56 | 37.7244 | 0.0724 | 4 | 1 | 14 | 68.87 |
CC1=CC(=CS1(=O)=O)C#N | CC1=CC(C#N)=CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CC=C1 | 155.178 | 36.3728 | 0.72608 | 3 | 0 | 15 | 57.93 |
O=S1(=O)OC2C3CC(C3)C12 | O=S1(=O)OC2C3CC(C3)C21 | false | CC1(C)CC2C3CC(C3)C21 | O=S1(=O)OC2C3CC(C3)C21 | 160.194 | 33.7948 | 0.1234 | 3 | 0 | 18 | 43.37 |
S=C1NC2CC(N1)C1OC21 | S=C1NC2CC(N1)C1OC21 | true | CC1CC2CC(C1)C1CC21 | S=C1NC2CC(N1)C1OC21 | 156.21 | 39.7234 | -0.6276 | 2 | 2 | 18 | 36.59 |
CC1CCN2SC=NC2=N1 | CC1CCN2SC=NC2=N1 | true | CC1CCC2CCCC2C1 | C1=NC2=NCCCN2S1 | 155.226 | 44.303 | 1.1267 | 4 | 0 | 19 | 27.96 |
OC(=O)CC1CS(=O)(=O)C1 | O=C(O)CC1CS(=O)(=O)C1 | false | CC(C)CC1CC(C)(C)C1 | O=S1(=O)CCC1 | 164.182 | 34.3966 | -0.4943 | 3 | 1 | 18 | 71.44 |
NCC1=CC(Cl)=CC(=N)O1 | N=c1cc(Cl)cc(CN)o1 | false | CCC1CC(C)CC(C)C1 | N=c1cccco1 | 158.588 | 37.4641 | 0.87117 | 3 | 2 | 17 | 63.01 |
CC1N(C)CC2=C1SN=N2 | CC1c2snnc2CN1C | false | CC1CC2CCCC2C1C | C1NCc2snnc21 | 155.226 | 39.791 | 1.0445 | 4 | 0 | 19 | 29.02 |
CC12CS(=O)(=O)C(O1)C2O | CC12CS(=O)(=O)C(O1)C2O | true | CC1C2CC1(C)CC2(C)C | O=S1(=O)CC2CC1O2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
CCNC1=NC(CC)=CS1 | CCNc1nc(CC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
NCC1=C(O)C=C(CO)S1 | NCc1sc(CO)cc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 159.21 | 39.798 | 0.4047 | 4 | 3 | 19 | 66.48 |
CC1CC(=C)S(=O)(=O)NN1 | C=C1CC(C)NNS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CCNNS1(=O)=O | 162.214 | 38.4102 | -0.2837 | 3 | 2 | 20 | 58.2 |
N#CC1=CSC(=C1)C1CN1 | N#Cc1csc(C2CN2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)c1 | 150.206 | 39.7777 | 1.26408 | 3 | 1 | 16 | 45.73 |
CCC(=O)C#CS(O)(=O)=O | CCC(=O)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 162.166 | 34.6226 | -0.1858 | 3 | 1 | 16 | 71.44 | |
COC1=C(N)SC(CN)=C1 | COc1cc(CN)sc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.226 | 43.1748 | 0.7976 | 4 | 2 | 20 | 61.27 |
CC=C1OCC2=C1N=CS2 | CC=C1OCc2scnc21 | false | CCC1CCC2CCCC12 | C=C1OCc2scnc21 | 153.206 | 40.554 | 2.0341 | 3 | 0 | 17 | 22.12 |
O=S1(=O)CC=COCC=C1 | O=S1(=O)C=CCOC=CC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCOC=CC1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CCC=C(C#N)S(C)(=O)=O | CCC=C(C#N)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
O=S1(=O)CCC=CC1C#C | C#CC1C=CCCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=CCC1 | 156.206 | 40.1648 | 0.3629 | 2 | 0 | 18 | 34.14 |
CCNCC1=CC(=O)NS1 | CCNCc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 158.226 | 42.3204 | 0.5459 | 3 | 2 | 20 | 44.89 |
ON1NC(=N)C2=CSC=C12 | N=c1[nH]n(O)c2cscc12 | false | CC1CC(C)C2CCCC12 | N=c1[nH][nH]c2cscc12 | 155.182 | 37.2049 | 0.74767 | 4 | 3 | 15 | 64.8 |
CCC(NNC(N)=S)C=O | CCC(C=O)NNC(N)=S | false | CCC(CC)CCC(C)C | 161.23 | 43.1998 | -0.6983 | 3 | 3 | 21 | 67.15 | |
NC1=CC=C(Cl)C2=C1NC2 | Nc1ccc(Cl)c2c1NC2 | false | CC1CCC(C)C2CCC12 | c1ccc2c(c1)CN2 | 154.6 | 43.1911 | 1.8477 | 2 | 2 | 17 | 38.05 |
CCN(C)CC1=NSC=C1 | CCN(C)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.254 | 44.122 | 1.5948 | 3 | 0 | 22 | 16.13 |
O=C1CN(C1)C1=NC=CS1 | O=C1CN(c2nccs2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CN(c2nccs2)C1 | 154.194 | 39.334 | 0.5322 | 4 | 0 | 16 | 33.2 |
NC(=O)NC(=S)NCC#C | C#CCNC(=S)NC(N)=O | false | CCCCC(C)CC(C)C | 157.198 | 42.1528 | -0.8376 | 2 | 3 | 17 | 67.15 | |
N=C1C=CC2=NSC(=O)N12 | N=C1C=Cc2nsc(=O)n21 | false | CC1CCC2CCC(C)C12 | N=C1C=Cc2nsc(=O)n21 | 153.166 | 38.5327 | 0.15697 | 5 | 1 | 13 | 58.74 |
CC(=C)C1=C2NCC2=CS1 | C=C(C)c1scc2c1NC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CN2 | 151.234 | 46.3537 | 2.7067 | 2 | 1 | 19 | 12.03 |
CCC(=C)OC1=NC=NS1 | C=C(CC)Oc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 156.21 | 39.968 | 1.8406 | 4 | 0 | 18 | 35.01 |
CCC1C(N)C2=CSN=C12 | CCC1c2nscc2C1N | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 154.238 | 42.0744 | 1.6501 | 3 | 1 | 20 | 38.91 |
CCC(=C)C1CS(=O)(=O)C1 | C=C(CC)C1CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
OC(C#C)C1=CC(Cl)=CN1 | C#CC(O)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 155.584 | 39.5955 | 1.3347 | 1 | 2 | 16 | 36.02 |
CN=C1SN=C2C=CON12 | CN=c1snc2ccon12 | false | CCC1CCC2CCCC12 | N=c1snc2ccon12 | 155.182 | 36.822 | 0.5193 | 5 | 0 | 15 | 42.8 |
NC1=C(SC=N1)C=CC#N | N#CC=Cc1scnc1N | false | CCCCC1CCCC1C | c1cscn1 | 151.194 | 41.1734 | 1.26208 | 4 | 1 | 15 | 62.7 |
CC1=C(N)N(N)C(O)=C1Cl | Cc1c(Cl)c(O)n(N)c1N | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.4066 | 0.45152 | 4 | 3 | 18 | 77.2 |
NN1CC(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)N(N)C1 | false | CC1CCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)NC1 | 162.214 | 38.4372 | -0.5482 | 3 | 1 | 20 | 63.4 |
OC1C(=COS1(=O)=O)C#C | C#CC1=COS(=O)(=O)C1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CO1 | 160.15 | 32.9276 | -0.8181 | 4 | 1 | 14 | 63.6 |
S=C1NCC2CC2C2CN12 | S=C1NCC2CC2C2CN12 | true | CC1CCC2CC2C2CC12 | S=C1NCC2CC2C2CN12 | 154.238 | 42.6917 | 0.1948 | 1 | 1 | 20 | 15.04 |
NC1=CC(Cl)=CC2=C1NC2 | Nc1cc(Cl)cc2c1NC2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CN2 | 154.6 | 43.1911 | 1.8477 | 2 | 2 | 17 | 38.05 |
CCCC(=C)C1=CC=NS1 | C=C(CCC)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.25 | 46.056 | 2.9564 | 2 | 0 | 21 | 12.89 |
CC1=C2NNC(=O)C2=CS1 | Cc1scc2c(=O)[nH][nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1[nH][nH]c2cscc12 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
O=S1(=O)NC2CC1C2C#N | N#CC1C2CC1S(=O)(=O)N2 | false | CCC1C2CC1C(C)(C)C2 | O=S1(=O)NC2CC1C2 | 158.182 | 33.3515 | -0.79992 | 3 | 1 | 16 | 69.96 |
CCC1=CN(C=N)C(=O)S1 | CCc1cn(C=N)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 156.21 | 42.1387 | 0.92737 | 4 | 1 | 18 | 45.85 |
CC1(COC1)C1=NC=CS1 | CC1(c2nccs2)COC1 | false | CC1(C2CCCC2)CCC1 | c1csc(C2COC2)n1 | 155.222 | 40.285 | 1.431 | 3 | 0 | 19 | 22.12 |
C#CC1CC1C1=CC=NS1 | C#CC1CC1c1ccns1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)sn1 | 149.218 | 41.795 | 1.8798 | 2 | 0 | 17 | 12.89 |
CC1=CC=CC1S(C)(=O)=O | CC1=CC=CC1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CCC=C1 | 158.222 | 41.5288 | 0.9157 | 2 | 0 | 20 | 34.14 |
C#CC1CN1C1=CSC=C1 | C#CC1CN1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(N2CC2)cs1 | 149.218 | 44.286 | 1.5699 | 2 | 0 | 17 | 3.01 |
CC(C)CC1=CSN=C1N | CC(C)Cc1csnc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.254 | 45.0684 | 1.9238 | 3 | 1 | 22 | 38.91 |
CC1=C2C(O)CCC2=CS1 | Cc1scc2c1C(O)CC2 | false | CC1CCC2CCC(C)C12 | c1scc2c1CCC2 | 154.234 | 42.3368 | 2.03612 | 2 | 1 | 20 | 20.23 |
CC(CCCO)S(C)(=O)=O | CC(CCCO)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.242 | 40.6256 | 0.192 | 3 | 1 | 24 | 54.37 | |
CC(OC1=NSN=C1)C#C | C#CC(C)Oc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 154.194 | 38.832 | 0.9386 | 4 | 0 | 16 | 35.01 |
O=S1(=O)CC2(CN2)C=NO1 | O=S1(=O)CC2(C=NO1)CN2 | false | CC1(C)CCCC2(CC2)C1 | O=S1(=O)CC2(C=NO1)CN2 | 162.17 | 34.0975 | -1.3258 | 5 | 1 | 16 | 77.67 |
C#CCC#CC1=CSC=C1 | C#CCC#Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 146.214 | 44.647 | 2.1229 | 1 | 0 | 16 | 0 |
CNC1CS(=O)(=O)NC1=N | CNC1CS(=O)(=O)NC1=N | true | CCC1CC(C)(C)CC1C | N=C1CCS(=O)(=O)N1 | 163.202 | 37.4969 | -1.51533 | 4 | 3 | 19 | 82.05 |
NN1C(=O)SC2=C1NC=C2 | Nn1c(=O)sc2cc[nH]c21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2[nH]ccc2s1 | 155.182 | 40.5861 | 0.1049 | 4 | 2 | 15 | 63.81 |
CC1=CC2=C(C1)SC(=O)S2 | CC1=Cc2sc(=O)sc2C1 | false | CC1CC2CC(C)CC2C1 | O=c1sc2c(s1)CC=C2 | 170.258 | 45.821 | 2.1292 | 3 | 0 | 16 | 17.07 |
CNN=C(C)CS(O)(=O)=O | CNN=C(C)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 166.202 | 38.5843 | -0.5305 | 4 | 2 | 20 | 78.76 | |
NCC(O)C1=C(N)SC=N1 | NCC(O)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 159.214 | 40.5406 | -0.2826 | 5 | 3 | 19 | 85.16 |
NCCC1=C(Cl)C=C(O)S1 | NCCc1sc(O)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 177.656 | 43.7522 | 1.6083 | 3 | 2 | 18 | 46.25 |
C=CNC(=S)NN=CC=C | C=CC=NNC(=S)NC=C | false | CCCCCC(C)CCC | 155.226 | 47.7554 | 0.7658 | 2 | 2 | 19 | 36.42 | |
CC(NC(N)=S)C(O)C#C | C#CC(O)C(C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 158.226 | 44.2229 | -0.7978 | 2 | 3 | 20 | 58.28 | |
NCC=C1NC(=S)N2CC12 | NCC=C1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | C=C1NC(=S)N2CC12 | 155.226 | 43.3651 | -0.5987 | 2 | 2 | 19 | 41.06 |
CCC1=NN=CC(Cl)=C1Cl | CCc1nncc(Cl)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 177.034 | 41.43 | 2.3458 | 2 | 0 | 16 | 25.78 |
OCCCS(=O)(=O)NN=C | C=NNS(=O)(=O)CCCO | false | CCCCC(C)(C)CCC | 166.202 | 38.1743 | -1.0962 | 4 | 2 | 20 | 78.76 | |
C=NN1CC1C1=CSN=C1 | C=NN1CC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CN1 | 153.21 | 41.11 | 1.1154 | 4 | 0 | 17 | 28.26 |
OC1CC1S(=O)(=O)C1CN1 | O=S(=O)(C1CN1)C1CC1O | false | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CC1)C1CN1 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 76.31 |
ClC1=COC2=NNCC2=C1 | ClC1=COC2=NNCC2=C1 | true | CC1CCC2CCCC2C1 | C1=COC2=NNCC2=C1 | 156.572 | 38.5417 | 0.9399 | 3 | 1 | 15 | 33.62 |
CC(C)C1CS(=O)(=O)N1O | CC(C)C1CS(=O)(=O)N1O | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 165.214 | 36.0383 | 0.0456 | 3 | 1 | 21 | 57.61 |
CN1C=C(C)C(Cl)=C1C#C | C#Cc1c(Cl)c(C)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 153.612 | 43.095 | 1.96822 | 1 | 0 | 18 | 4.93 |
C=CCC1CS(=O)(=O)CN1 | C=CCC1CS(=O)(=O)CN1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CC1(COC1)C1=NSN=C1 | CC1(c2cnsn2)COC1 | false | CC1(C2CCCC2)CCC1 | c1nsnc1C1COC1 | 156.21 | 38.08 | 0.826 | 4 | 0 | 18 | 35.01 |
NC1=CC=C2SNC(=O)N12 | Nc1ccc2s[nH]c(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2cccn12 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
NC1=C2OCC=CC2=CS1 | Nc1scc2c1OCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2OC1 | 153.206 | 43.2604 | 1.7359 | 3 | 1 | 17 | 35.25 |
CN=C1NC(=C)S(=O)(=O)N1 | C=C1NC(=NC)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1NC(=N)NS1(=O)=O | 161.186 | 37.6902 | -1.034 | 3 | 2 | 17 | 70.56 |
CCNC1=C(Cl)C(O)=CN1 | CCNc1[nH]cc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 41.6312 | 1.8055 | 2 | 3 | 19 | 48.05 |
CC1=C(C=C)S(=O)(=O)C=C1 | C=CC1=C(C)C=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=C1 | 156.206 | 40.9568 | 1.3885 | 2 | 0 | 18 | 34.14 |
CS(=O)(=O)C#CCN1CC1 | CS(=O)(=O)C#CCN1CC1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 159.21 | 39.0598 | -0.6925 | 3 | 0 | 19 | 37.15 |
CN(CC#N)C1=CSN=C1 | CN(CC#N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.21 | 40.997 | 1.10288 | 4 | 0 | 17 | 39.92 |
NCC1CNS(=O)(=O)C1N | NCC1CNS(=O)(=O)C1N | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 165.218 | 37.4423 | -2.2209 | 4 | 3 | 21 | 98.21 |
NC1=C(NCC#C)SC=C1 | C#CCNc1sccc1N | false | CCCCC1CCCC1C | c1ccsc1 | 152.222 | 46.0541 | 1.3754 | 3 | 2 | 18 | 38.05 |
CN1CCN(C)S(=O)(=O)N1 | CN1CCN(C)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)NCCNN1 | 165.218 | 37.3155 | -1.387 | 3 | 1 | 21 | 52.65 |
COC1CCN(C1)C(N)=S | COC1CCN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1CCNC1 | 160.242 | 43.7724 | -0.0493 | 2 | 1 | 22 | 38.49 |
CC=CC(O)S(=O)(=O)C#N | CC=CC(O)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 161.182 | 35.3536 | -0.22322 | 4 | 1 | 17 | 78.16 | |
CN1CCON(C)C(=S)N1 | CN1CCON(C)C(=S)N1 | true | CC1CCCC(C)C(C)C1 | S=C1NNCCON1 | 161.23 | 42.0787 | -0.4153 | 3 | 1 | 21 | 27.74 |
COC1=CN=C(N)S1(=O)=O | COC1=CN=C(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=CN=C1 | 162.17 | 35.6342 | -0.8252 | 5 | 1 | 16 | 81.75 |
NS(=O)(=O)NCCCC#C | C#CCCCNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 162.214 | 39.1769 | -0.8071 | 2 | 2 | 20 | 72.19 | |
CC1CC(=C)C2=C1SC=N2 | C=C1CC(C)c2scnc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2scnc21 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CN1CC(CS1(=O)=O)C#N | CN1CC(C#N)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 160.198 | 35.5198 | -0.59862 | 3 | 0 | 18 | 61.17 |
CCC1=C(SN=C1)C(C)N | CCc1cnsc1C(C)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
CNS(=O)(=O)C(C)C(N)=N | CNS(=O)(=O)C(C)C(=N)N | false | CCC(C)(C)C(C)C(C)C | 165.218 | 39.3556 | -1.13993 | 3 | 3 | 21 | 96.04 | |
O=S1(=O)CCC2N=CNC12 | O=S1(=O)CCC2N=CNC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2N=CNC21 | 160.198 | 37.6075 | -0.8689 | 4 | 1 | 18 | 58.53 |
CC1(CC1)C1=NC(=O)SN1 | CC1(c2nc(=O)s[nH]2)CC1 | false | CC1CCC(C2(C)CC2)C1 | O=c1nc(C2CC2)[nH]s1 | 156.21 | 39.3207 | 0.8829 | 3 | 1 | 18 | 45.75 |
NC1CN2C1CN(O)C2=S | NC1CN2C(=S)N(O)CC12 | false | CC1CC2C(C)CC2C1C | S=C1NCC2CCN12 | 159.214 | 39.5599 | -1.0124 | 3 | 2 | 19 | 52.73 |
CNC1=NSC=C1C=CC | CC=Cc1csnc1NC | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 46.3687 | 2.2179 | 3 | 1 | 20 | 24.92 |
CC1=C(N)SC(C#N)=C1O | Cc1c(N)sc(C#N)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 154.194 | 39.8482 | 1.216 | 4 | 2 | 16 | 70.04 |
NC1=CC(Cl)=C(CC#C)N1 | C#CCc1[nH]c(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 154.6 | 42.7521 | 1.426 | 1 | 2 | 17 | 41.81 |
CN=CN(C)S(=O)(=O)C#N | CN=CN(C)S(=O)(=O)C#N | true | CCCC(C)C(C)(C)CC | 161.186 | 36.7118 | -0.61282 | 4 | 0 | 17 | 73.53 | |
N=C1NNS(=O)(=O)CC=C1 | N=C1C=CCS(=O)(=O)NN1 | false | CC1CCCC(C)(C)CC1 | N=C1C=CCS(=O)(=O)NN1 | 161.186 | 36.9249 | -1.04253 | 3 | 3 | 17 | 82.05 |
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