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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)C1=C(CO)SN=C1 | CN(C)c1cnsc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 42.3638 | 0.7014 | 4 | 1 | 20 | 36.36 |
NC=C1C(=C)CCS1(=O)=O | C=C1CCS(=O)(=O)C1=CN | false | CCC1C(C)CCC1(C)C | C=C1CCS(=O)(=O)C1=C | 159.21 | 39.8142 | 0.1612 | 3 | 1 | 19 | 60.16 |
CS(=O)(=O)C1(CC=C)CN1 | C=CCC1(S(C)(=O)=O)CN1 | false | CCCC1(C(C)(C)C)CC1 | C1CN1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 56.08 |
NCC1OC1CNC(N)=S | NCC1OC1CNC(N)=S | true | CCC1CC1CCC(C)C | C1CO1 | 161.23 | 42.5035 | -1.4543 | 3 | 3 | 21 | 76.6 |
OCCC1=NNS(=O)(=O)C1 | O=S1(=O)CC(CCO)=NN1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=NN1 | 164.186 | 36.0603 | -1.3422 | 4 | 2 | 18 | 78.76 |
ClC1=C(C#C)C(=O)NN=C1 | C#Cc1c(Cl)cn[nH]c1=O | false | CCC1C(C)CCCC1C | O=c1cccn[nH]1 | 154.556 | 37.8027 | 0.4046 | 2 | 1 | 13 | 45.75 |
NC(C(N)=O)C1=CSC=C1 | NC(=O)C(N)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 156.21 | 40.4418 | 0.2332 | 3 | 2 | 18 | 69.11 |
CS(=O)(=O)NCC1CC1O | CS(=O)(=O)NCC1CC1O | true | CC1CC1CCC(C)(C)C | C1CC1 | 165.214 | 36.9603 | -1.0836 | 3 | 2 | 21 | 66.4 |
CNC(=O)C(=C)NC(N)=S | C=C(NC(N)=S)C(=O)NC | false | CCC(C)C(C)CC(C)C | 159.214 | 43.1278 | -0.9207 | 2 | 3 | 19 | 67.15 | |
O=CC1=NC(=NS1)C1CN1 | O=Cc1nc(C2CN2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CN2)ns1 | 155.182 | 36.0402 | -0.0051 | 5 | 1 | 15 | 64.79 |
C1OC2C1CC1=CSN=C21 | c1snc2c1CC1COC21 | false | C1CC2CC3CCC3C2C1 | c1snc2c1CC1COC21 | 153.206 | 38.001 | 1.3867 | 3 | 0 | 17 | 22.12 |
CC12CC(C1)S(=O)(=O)C=C2 | CC12C=CS(=O)(=O)C(C1)C2 | false | CC12CCC(C)(C)C(C1)C2 | O=S1(=O)C=CC2CC1C2 | 158.222 | 39.1888 | 1.0972 | 2 | 0 | 20 | 34.14 |
CC(=COC=C)S(O)(=O)=O | C=COC=C(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.182 | 36.5876 | 0.8956 | 3 | 1 | 18 | 63.6 | |
NC1=C(Cl)C(CCO)=NN1 | Nc1[nH]nc(CCO)c1Cl | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 161.592 | 38.7999 | 0.1801 | 3 | 3 | 18 | 74.93 |
CC1=C(C=CC=O)N=NS1 | Cc1snnc1C=CC=O | false | CCCCC1CCCC1C | c1csnn1 | 154.194 | 39.744 | 1.05862 | 4 | 0 | 16 | 42.85 |
CC1CON=CCS1(=O)=O | CC1CON=CCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=NOCC1 | 163.198 | 37.6928 | -0.1943 | 4 | 0 | 19 | 55.73 |
CC1=NC2=C(NCC2O)S1 | Cc1nc2c(s1)NCC2O | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)NCC2 | 156.21 | 40.3005 | 0.91042 | 4 | 2 | 18 | 45.15 |
CC1OC1C1=CC=C(O)S1 | CC1OC1c1ccc(O)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CO2)c1 | 156.206 | 39.2718 | 1.9135 | 3 | 1 | 18 | 32.76 |
OCC1=NC(=N)NC=C1Cl | N=c1nc(CO)c(Cl)c[nH]1 | false | CCC1CC(C)CCC1C | N=c1nccc[nH]1 | 159.576 | 35.3752 | 0.03487 | 3 | 3 | 16 | 72.76 |
N#CC1=NC2=CSC=C2N1 | N#Cc1nc2cscc2[nH]1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2[nH]1 | 149.178 | 38.6857 | 1.49608 | 3 | 1 | 13 | 52.47 |
C=CC1CONS(=O)(=O)N1 | C=CC1CONS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)NCCON1 | 164.186 | 35.1282 | -1.0898 | 3 | 2 | 18 | 67.43 |
C=CC(=C)N1C=CSC1=O | C=CC(=C)n1ccsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ccs1 | 153.206 | 44.106 | 1.5665 | 3 | 0 | 17 | 22 |
CCN1C=CC2CN2C1=S | CCN1C=CC2CN2C1=S | true | CCC1CCC2CC2C1C | S=C1NC=CC2CN12 | 154.238 | 44.612 | 0.8047 | 1 | 0 | 20 | 6.25 |
O=CS(=O)(=O)C1=COCC1 | O=CS(=O)(=O)C1=COCC1 | true | CCC(C)(C)C1CCCC1 | C1=COCC1 | 162.166 | 34.3223 | -0.1469 | 4 | 0 | 16 | 60.44 |
CCC(C)NC(=S)NNC | CCC(C)NC(=S)NNC | true | CCCC(C)CC(C)CC | 161.274 | 47.6821 | 0.3834 | 2 | 3 | 25 | 36.09 | |
NC1=CC=CC(Cl)=C1C=C | C=Cc1c(N)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 153.612 | 45.9554 | 2.5652 | 1 | 1 | 18 | 26.02 |
CN(C)N=CCS(O)(=O)=O | CN(C)N=CCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 166.202 | 38.5946 | -0.5784 | 4 | 1 | 20 | 69.97 | |
C1NC2=NSC=C2C2NC12 | c1snc2c1C1NC1CN2 | false | C1CC2CCC3CC3C2C1 | c1snc2c1C1NC1CN2 | 153.21 | 40.2684 | 0.5815 | 4 | 2 | 17 | 46.86 |
CCC1=CC(CC=C)=NS1 | C=CCc1cc(CC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.25 | 45.393 | 2.434 | 2 | 0 | 21 | 12.89 |
CC1=C(SN=N1)C(O)C#C | C#CC(O)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 154.194 | 38.4388 | 0.51312 | 4 | 1 | 16 | 46.01 |
N1C=CN=C1C1=CC=CS1 | c1csc(-c2ncc[nH]2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(-c2ncc[nH]2)c1 | 150.206 | 41.9007 | 2.1382 | 2 | 1 | 16 | 28.68 |
ON=CC1=C(SN=C1)C#C | C#Cc1sncc1C=NO | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 39.4295 | 0.9325 | 4 | 1 | 14 | 45.48 |
CCN1C(=O)SN=C1CC | CCc1nsc(=O)n1CC | false | CCC1CCC(C)C1CC | O=c1[nH]cns1 | 158.226 | 41.426 | 0.8871 | 4 | 0 | 20 | 34.89 |
COC1=NC2=C(O1)C=CS2 | COc1nc2sccc2o1 | false | CCC1CC2CCCC2C1 | c1nc2sccc2o1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
CS(=O)(=O)N1CC(=N)N=C1 | CS(=O)(=O)N1C=NC(=N)C1 | false | CC1CCC(C(C)(C)C)C1 | N=C1CNC=N1 | 161.186 | 37.7685 | -0.73283 | 3 | 1 | 17 | 73.59 |
CC=CS(=O)(=O)C(C)C=C | C=CC(C)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)CC | 160.238 | 43.3928 | 1.5093 | 2 | 0 | 22 | 34.14 | |
C=CNC(=S)N1CCCC1 | C=CNC(=S)N1CCCC1 | true | CCCC(C)C1CCCC1 | C1CCNC1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
ON1CC2CC(C2)S1(=O)=O | O=S1(=O)C2CC(C2)CN1O | false | CC1CC2CC(C2)C1(C)C | O=S1(=O)NCC2CC1C2 | 163.198 | 33.9243 | -0.2004 | 3 | 1 | 19 | 57.61 |
CCCCS(=O)(=O)NC=C | C=CNS(=O)(=O)CCCC | false | CCCCC(C)(C)CCC | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
OCC(O)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(O)CO | false | CCCC(C)(C)C(C)CC | 164.182 | 35.7124 | -1.6549 | 4 | 2 | 18 | 74.6 | |
C=NOCC1=CNSC1=N | C=NOCc1c[nH]sc1=N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 157.198 | 38.8624 | 0.68787 | 4 | 2 | 17 | 61.23 |
C=COC1=NC(=CS1)C#N | C=COc1nc(C#N)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.178 | 37.654 | 1.53708 | 4 | 0 | 14 | 45.91 |
CN1C=CC(Cl)=C1CC=O | Cn1ccc(Cl)c1CC=O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 157.6 | 40.191 | 1.4199 | 2 | 0 | 18 | 22 |
CC1=CC2CC2(O)S1(=O)=O | CC1=CC2CC2(O)S1(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)C=CC2CC21 | 160.194 | 35.7336 | 0.0271 | 3 | 1 | 18 | 54.37 |
NC1=CC2=C(S1)N(O)N=C2 | Nc1cc2cnn(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2cn[nH]c2s1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
CN(C(C)=N)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)C(C)=N | false | CCC(C)(C)C(C)C(C)C | 160.198 | 38.9165 | -0.16413 | 3 | 1 | 18 | 61.23 | |
CC1=C2NCC(O)C2=CS1 | Cc1scc2c1NCC2O | false | CC1CCC2C(C)CCC12 | c1scc2c1CCN2 | 155.222 | 42.5055 | 1.51542 | 3 | 2 | 19 | 32.26 |
CC(C1CO1)S(=O)(=O)CO | CC(C1CO1)S(=O)(=O)CO | true | CCC(C)(C)C(C)C1CC1 | C1CO1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 66.9 |
CCC1=CC2=C(O1)SC=N2 | CCc1cc2ncsc2o1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2o1 | 153.206 | 41.264 | 2.4517 | 3 | 0 | 17 | 26.03 |
CC(=C)CCC1=CSN=N1 | C=C(C)CCc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
CC1=C(CCO)NC(=O)S1 | Cc1sc(=O)[nH]c1CCO | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.21 | 40.4665 | 0.27962 | 3 | 2 | 19 | 53.09 |
CC1=CC(O)C2=C1N=CS2 | CC1=CC(O)c2scnc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2ncsc2C1 | 153.206 | 40.7248 | 1.5934 | 3 | 1 | 17 | 33.12 |
CCOS(=O)(=O)CC1CC1 | CCOS(=O)(=O)CC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 164.226 | 38.1368 | 0.7627 | 3 | 0 | 22 | 43.37 |
CN1SC=C(C(N)=O)C1=N | Cn1scc(C(N)=O)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 157.198 | 37.6626 | -0.33503 | 4 | 2 | 17 | 71.87 |
CC1CN(C1)S(=O)(=O)CN | CC1CN(S(=O)(=O)CN)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 164.23 | 38.7112 | -0.8159 | 3 | 1 | 22 | 63.4 |
N=CNC1CNCS1(=O)=O | N=CNC1CNCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNC1 | 163.202 | 37.4969 | -1.51533 | 4 | 3 | 19 | 82.05 |
O=S1(=O)C2CC2OC1C#C | C#CC1OC2CC2S1(=O)=O | false | CCC1CC2CC2C1(C)C | O=S1(=O)COC2CC21 | 158.178 | 34.8188 | -0.4684 | 3 | 0 | 16 | 43.37 |
CC1=C(CC#N)C(Cl)=CN1 | Cc1[nH]cc(Cl)c1CC#N | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 154.6 | 39.8567 | 2.0426 | 1 | 1 | 17 | 39.58 |
C=C1CN2C(=N)SC=C2O1 | C=C1Cn2c(csc2=N)O1 | false | CC1CC2CCC(C)C2C1 | C=C1Cn2c(csc2=N)O1 | 154.194 | 37.9317 | 0.93517 | 4 | 1 | 16 | 38.01 |
CCCNCS(=O)(=O)C#C | C#CS(=O)(=O)CNCCC | false | CCCCCC(C)(C)CC | 161.226 | 40.9135 | -0.051 | 3 | 1 | 21 | 46.17 | |
CC1C(N)C1CS(O)(=O)=O | CC1C(N)C1CS(=O)(=O)O | false | CC1C(C)C1CC(C)(C)C | C1CC1 | 165.214 | 37.045 | -0.5326 | 3 | 2 | 21 | 80.39 |
CCC1NC(C)(C)S1(=O)=O | CCC1NC(C)(C)S1(=O)=O | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CNC1 | 163.242 | 40.2135 | 0.4766 | 3 | 1 | 23 | 46.17 |
N=C1CC2=C(ON1)C=CS2 | N=C1Cc2sccc2ON1 | false | CC1CCC2CCCC2C1 | N=C1Cc2sccc2ON1 | 154.194 | 39.5134 | 1.16487 | 3 | 2 | 16 | 45.11 |
CC1CCC1C1=NSN=N1 | CC1CCC1c1nnsn1 | false | CC1CCC1C1CCCC1 | C1CC(c2nnsn2)C1 | 155.226 | 38.843 | 1.4466 | 4 | 0 | 19 | 38.67 |
CC1=NSN=C1C(N)C=C | C=CC(N)c1nsnc1C | false | CCC(C)C1CCCC1C | c1cnsn1 | 155.226 | 41.7714 | 1.03232 | 4 | 1 | 19 | 51.8 |
CN1C(CN)C(=O)NC1=S | CN1C(=S)NC(=O)C1CN | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 159.214 | 41.3461 | -1.3398 | 3 | 2 | 19 | 58.36 |
COS(=O)(=O)CNCC=C | C=CCNCS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 165.214 | 38.9955 | -0.3043 | 4 | 1 | 21 | 55.4 | |
CC=C1CCNC(=S)N1C | CC=C1CCNC(=S)N1C | true | CCC1CCCC(C)C1C | C=C1CCNC(=S)N1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CN1C=NCC2=C1SC=C2 | CN1C=NCc2ccsc21 | false | CC1CCCC2CCCC12 | C1=NCc2ccsc2N1 | 152.222 | 44.918 | 1.7262 | 3 | 0 | 18 | 15.6 |
C1CC2C1OC1=C2SN=C1 | c1nsc2c1OC1CCC21 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1OC1CCC21 | 153.206 | 38.505 | 1.7815 | 3 | 0 | 17 | 22.12 |
NCC1=NSC(CN)=C1Cl | NCc1nsc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 177.66 | 42.9068 | 0.7139 | 4 | 2 | 18 | 64.93 |
CC1NC2=C(SN=N2)C1C | CC1Nc2nnsc2C1C | false | CC1CC2CCCC2C1C | C1Cc2snnc2N1 | 155.226 | 41.4087 | 1.4556 | 4 | 1 | 19 | 37.81 |
CC(C1CNC1)S(O)(=O)=O | CC(C1CNC1)S(=O)(=O)O | false | CC(C1CCC1)C(C)(C)C | C1CNC1 | 165.214 | 37.3703 | -0.5179 | 3 | 2 | 21 | 66.4 |
NC1=CC2=C(S1)N1CC1C2 | Nc1cc2c(s1)N1CC1C2 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)N1CC1C2 | 152.222 | 43.5694 | 1.075 | 3 | 1 | 18 | 29.03 |
S=C1NCCON1C1CC1 | S=C1NCCON1C1CC1 | true | CC1CCCCC1C1CC1 | S=C1NCCON1C1CC1 | 158.226 | 41.4137 | 0.2705 | 2 | 1 | 20 | 24.5 |
CC(=N)NC(=S)N(O)C=C | C=CN(O)C(=S)NC(C)=N | false | CCC(C)C(C)CC(C)C | 159.214 | 42.9569 | 0.69277 | 3 | 3 | 19 | 59.35 | |
CC1N=CNC(=S)NC1=C | C=C1NC(=S)NC=NC1C | false | CC1CCCC(C)C(C)C1 | C=C1CN=CNC(=S)N1 | 155.226 | 45.9634 | 0.3946 | 2 | 2 | 19 | 36.42 |
CC1=C2C(O)C(N)C2=CS1 | Cc1scc2c1C(O)C2N | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 155.222 | 40.9442 | 1.10332 | 3 | 2 | 19 | 46.25 |
OC1CS(=O)(=O)C=CC1=C | C=C1C=CS(=O)(=O)CC1O | false | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)CC1 | 160.194 | 38.0736 | -0.1544 | 3 | 1 | 18 | 54.37 |
CCC1=C(SN=C1)C=CC | CC=Cc1sncc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 153.25 | 46.2 | 2.7386 | 2 | 0 | 21 | 12.89 |
CC1=C(SN=C1C#N)C#N | Cc1c(C#N)nsc1C#N | false | CCC1CCC(CC)C1C | c1cnsc1 | 149.178 | 36.281 | 1.19488 | 4 | 0 | 13 | 60.47 |
CC(NCS(C)(=O)=O)C=O | CC(C=O)NCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 165.214 | 38.3725 | -0.8345 | 4 | 1 | 21 | 63.24 | |
CC1(CS(=O)(=O)NO)CC1 | CC1(CS(=O)(=O)NO)CC1 | true | CCC(C)(C)CC1(C)CC1 | C1CC1 | 165.214 | 36.05 | 0.0951 | 3 | 2 | 21 | 66.4 |
C#CC1=CC2=NSC=C2C1 | C#CC1=Cc2nscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nscc2C1 | 147.202 | 42.628 | 1.7158 | 2 | 0 | 15 | 12.89 |
CNC(=S)NC(=N)C(C)=C | C=C(C)C(=N)NC(=S)NC | false | CCC(C)CC(C)C(C)C | 157.242 | 47.3341 | 0.63367 | 2 | 3 | 21 | 47.91 | |
ONS(=O)(=O)C1=CNCC1 | O=S(=O)(NO)C1=CNCC1 | false | CCC(C)(C)C1CCCC1 | C1=CNCC1 | 164.186 | 34.5447 | -0.8703 | 4 | 3 | 18 | 78.43 |
NCC1NS(=O)(=O)CC=C1 | NCC1C=CCS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCN1 | 162.214 | 38.9049 | -1.1971 | 3 | 2 | 20 | 72.19 |
CC1(CO)C=NNS1(=O)=O | CC1(CO)C=NNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 164.186 | 36.0383 | -1.3438 | 4 | 2 | 18 | 78.76 |
CNC1=C(C)C(=N)N(C)S1 | CNc1sn(C)c(=N)c1C | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 157.242 | 43.4284 | 0.91619 | 4 | 2 | 21 | 40.81 |
CC(=C)N1C(=C)CNC1=S | C=C(C)N1C(=C)CNC1=S | false | CC(C)C1C(C)CCC1C | C=C1CNC(=S)N1 | 154.238 | 46.3937 | 1.2238 | 1 | 1 | 20 | 15.27 |
NCC1=CSC=C1C1CO1 | NCc1cscc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)cs1 | 155.222 | 40.9034 | 1.2781 | 3 | 1 | 19 | 38.55 |
CCN=C1NC(CN)=CS1 | CCN=c1[nH]c(CN)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.242 | 42.6651 | 0.4555 | 3 | 2 | 21 | 54.17 |
CNC1=CSC=C1C1CO1 | CNc1cscc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)cs1 | 155.222 | 42.5587 | 1.8611 | 3 | 1 | 19 | 24.56 |
C=COC1=CSC(C=C)=N1 | C=COc1csc(C=C)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 43.03 | 2.3084 | 3 | 0 | 17 | 22.12 |
NN(CC#CC=C)C(N)=S | C=CC#CCN(N)C(N)=S | false | CCCCCC(C)C(C)C | 155.226 | 45.6518 | -0.4049 | 2 | 2 | 19 | 55.28 | |
CC1C(CN)N1C(=S)NO | CC1C(CN)N1C(=S)NO | true | CCC(C)C1C(C)C1CC | C1CN1 | 161.23 | 41.6636 | -0.7185 | 3 | 3 | 21 | 61.29 |
CC1OC11CS(=O)(=O)C=C1 | CC1OC12C=CS(=O)(=O)C2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)C=CC2(CO2)C1 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
O=S1(=O)CON2N=CC=C12 | O=S1(=O)COn2nccc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COn2nccc21 | 160.154 | 30.8598 | -0.9435 | 5 | 0 | 14 | 61.19 |
CCC1=C(C)SC(N1)=NO | CCc1[nH]c(=NO)sc1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 158.226 | 40.1342 | 1.23692 | 3 | 2 | 20 | 48.38 |
CC(C#C)C1=C(N)SN=N1 | C#CC(C)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 153.21 | 41.5694 | 0.857 | 4 | 1 | 17 | 51.8 |
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