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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1SC=C(O)C1=NC=N | Cn1scc(O)c1=NC=N | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 157.198 | 39.3015 | 0.29997 | 4 | 2 | 17 | 61.37 |
CC(C)(CN)CS(O)(=O)=O | CC(C)(CN)CS(=O)(=O)O | false | CCC(C)(C)CC(C)(C)C | 167.23 | 39.251 | -0.1409 | 3 | 2 | 23 | 80.39 | |
CC(C)N(C=C)S(C)(=O)=O | C=CN(C(C)C)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.242 | 42.0158 | 0.7999 | 2 | 0 | 23 | 37.38 | |
CC1NC(=S)NNCC1=C | C=C1CNNC(=S)NC1C | false | CC1CCCC(C)C(C)C1 | C=C1CNNC(=S)NC1 | 157.242 | 45.4741 | -0.0866 | 2 | 3 | 21 | 36.09 |
CC(C)CC1=NNC(=N)S1 | CC(C)Cc1n[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ncs1 | 157.242 | 40.8614 | 1.14917 | 3 | 2 | 21 | 52.53 |
COC=C1CS(=O)(=O)C=C1 | COC=C1C=CS(=O)(=O)C1 | false | CCCC1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)C1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
C=CS(=O)(=O)C#CC1CO1 | C=CS(=O)(=O)C#CC1CO1 | true | CCC(C)(C)CCC1CC1 | C1CO1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 46.67 |
CC1OCS(=O)(=O)C(=C)O1 | C=C1OC(C)OCS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1OCOCS1(=O)=O | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CCCC1=C2OCC2=CS1 | CCCc1scc2c1OC2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 154.234 | 42.646 | 2.593 | 2 | 0 | 20 | 9.23 |
ClC1=CC2=NCCN2C=C1 | ClC1=CC2=NCCN2C=C1 | true | CC1CCC2CCCC2C1 | C1=CC2=NCCN2C=C1 | 154.6 | 42.084 | 1.3505 | 2 | 0 | 17 | 15.6 |
CCC1=C(CO)C(Cl)=CN1 | CCc1[nH]cc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 159.616 | 41.1035 | 1.7228 | 1 | 2 | 20 | 36.02 |
COCC1=NC=C(S1)C#C | C#Cc1cnc(COC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.762 | 1.2708 | 3 | 0 | 17 | 22.12 |
NCC1CC2=C(O1)C=CS2 | NCC1Cc2sccc2O1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCO2 | 155.222 | 41.4934 | 1.0103 | 3 | 1 | 19 | 35.25 |
NC(=C)C1=C(Cl)C=C(N)N1 | C=C(N)c1[nH]c(N)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 157.604 | 43.4365 | 1.1797 | 2 | 3 | 18 | 67.83 |
COC(=C)C1=CSC(O)=C1 | C=C(OC)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 42.0268 | 2.0708 | 3 | 1 | 18 | 29.46 |
NC1=C(Cl)C(Cl)=CN1C=N | N=Cn1cc(Cl)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 178.022 | 43.0461 | 1.83227 | 3 | 2 | 15 | 54.8 |
CC(=CN)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(C)=CN | false | CCCC(C)(C)C(C)CC | 161.226 | 41.9282 | 0.4072 | 3 | 1 | 21 | 60.16 | |
CNC1=CSC(C=O)=C1C | CNc1csc(C=O)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 155.222 | 43.9902 | 1.91072 | 3 | 1 | 19 | 29.1 |
NC(=O)CCS(=O)(=O)C#C | C#CS(=O)(=O)CCC(N)=O | false | CCC(C)(C)CCC(C)C | 161.182 | 36.4312 | -1.1327 | 3 | 1 | 17 | 77.23 | |
CC1=NNCC1S(O)(=O)=O | CC1=NNCC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1=NNCC1 | 164.186 | 36.4483 | -0.7781 | 4 | 2 | 18 | 78.76 |
CCC1=C(O)N=C(NC)S1 | CCc1sc(NC)nc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 42.7035 | 1.4528 | 4 | 2 | 20 | 45.15 |
CCC1OCCCS1(=O)=O | CCC1OCCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCOC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
OC1=C(SN=N1)C=CC=C | C=CC=Cc1snnc1O | false | CCCCC1CCCC1C | c1csnn1 | 154.194 | 40.8048 | 1.4429 | 4 | 1 | 16 | 46.01 |
CCNC1=C2COC2=NS1 | CCNc1snc2c1CO2 | false | CCCC1CCC2CCC12 | c1snc2c1CO2 | 156.21 | 40.6097 | 1.4673 | 4 | 1 | 18 | 34.15 |
ClC1=CSC(C=CC=O)=C1 | O=CC=Cc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 172.636 | 44.427 | 2.6136 | 2 | 0 | 15 | 17.07 |
CN1C(C)(C)C(N)S1(=O)=O | CN1C(C)(C)C(N)S1(=O)=O | true | CC1C(C)(C)C(C)C1(C)C | O=S1(=O)CCN1 | 164.23 | 38.7372 | -0.675 | 3 | 1 | 22 | 63.4 |
NC(=S)NC1C2CCC1N2 | NC(=S)NC1C2CCC1N2 | true | CC(C)CC1C2CCC1C2 | C1CC2CC1N2 | 157.242 | 43.6548 | -0.6776 | 2 | 3 | 21 | 50.08 |
CC=C(C)C(=C)S(O)(=O)=O | C=C(C(C)=CC)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
NS(=O)(=O)C(CC#C)C#C | C#CCC(C#C)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 157.194 | 39.1782 | -0.7 | 2 | 1 | 17 | 60.16 | |
CCCOS(=O)(=O)COC | CCCOS(=O)(=O)COC | true | CCCCC(C)(C)CCC | 168.214 | 37.0388 | 0.3467 | 4 | 0 | 22 | 52.6 | |
ONC1=CC(Cl)=CC=C1Cl | ONc1cc(Cl)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 178.018 | 41.8712 | 2.7945 | 2 | 2 | 15 | 32.26 |
CCONC(=S)N(C)CC | CCONC(=S)N(C)CC | true | CCCCC(C)C(C)CC | 162.258 | 45.6637 | 0.7641 | 2 | 1 | 24 | 24.5 | |
CC1(CNCS1(=O)=O)C=C | C=CC1(C)CNCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
C(C1CCC1)C1=CC=NS1 | c1cc(CC2CCC2)sn1 | false | C1CCC(CC2CCC2)C1 | c1cc(CC2CCC2)sn1 | 153.25 | 43.159 | 2.4857 | 2 | 0 | 21 | 12.89 |
CC(C=C)=CNS(C)(=O)=O | C=CC(C)=CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
CNC1=C(C)C(SN1)=NO | CNc1[nH]sc(=NO)c1C | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 159.214 | 40.3029 | 0.71622 | 4 | 3 | 19 | 60.41 |
CON1CC(NC1=S)C=C | C=CC1CN(OC)C(=S)N1 | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 158.226 | 43.4337 | 0.2925 | 2 | 1 | 20 | 24.5 |
CN1CS(=O)(=O)CC1CO | CN1CS(=O)(=O)CC1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCNC1 | 165.214 | 37.2906 | -1.335 | 4 | 1 | 21 | 57.61 |
CCCC1OC(C)S1(=O)=O | CCCC1OC(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)COC1 | 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
CC1C(N)CC2=CSC=C12 | CC1c2cscc2CC1N | false | CC1CC2CCCC2C1C | c1scc2c1CCC2 | 153.25 | 44.4134 | 1.735 | 2 | 1 | 21 | 26.02 |
CC1=NN(N)C2=CSC=C12 | Cc1nn(N)c2cscc12 | false | CC1CC(C)C2CCCC12 | c1n[nH]c2cscc12 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CC1=C(Cl)C(NC=N)=CS1 | Cc1scc(NC=N)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 174.656 | 46.4724 | 2.72889 | 2 | 2 | 17 | 35.88 |
NC(=O)NC(=S)NCC=C | C=CCNC(=S)NC(N)=O | false | CCCCC(C)CC(C)C | 159.214 | 43.5168 | -0.2848 | 2 | 3 | 19 | 67.15 | |
NC(=S)N1OC2CC1C=C2 | NC(=S)N1OC2C=CC1C2 | false | CC(C)C1CC2CCC1C2 | C1=CC2CC1NO2 | 156.21 | 41.0424 | 0.1743 | 2 | 1 | 18 | 38.49 |
CC1=C(C2CC2)C(=O)NS1 | Cc1s[nH]c(=O)c1C1CC1 | false | CC1CCC(C)C1C1CC1 | O=c1[nH]scc1C1CC1 | 155.222 | 41.6517 | 1.62222 | 2 | 1 | 19 | 32.86 |
COC1C(C)C1S(N)(=O)=O | COC1C(C)C1S(N)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 165.214 | 36.8562 | -0.6918 | 3 | 1 | 21 | 69.39 |
N=C1C=NSN1C1COC1 | N=c1cnsn1C1COC1 | false | CC1CCCC1C1CCC1 | N=c1cnsn1C1COC1 | 157.198 | 35.8147 | -0.00463 | 5 | 1 | 17 | 50.9 |
CC1(CC#N)CNC(=S)N1 | CC1(CC#N)CNC(=S)N1 | true | CCCC1(C)CCC(C)C1 | S=C1NCCN1 | 155.226 | 42.3714 | 0.13648 | 2 | 2 | 19 | 47.85 |
C1ON=CC1C1=NSC=C1 | C1=NOCC1c1ccsn1 | false | C1CCC(C2CCCC2)C1 | C1=NOCC1c1ccsn1 | 154.194 | 39.299 | 1.2427 | 4 | 0 | 16 | 34.48 |
CC(C)OC1=CNSC1=N | CC(C)Oc1c[nH]sc1=N | false | CC(C)CC1CCCC1C | N=c1cc[nH]s1 | 158.226 | 40.2884 | 1.34287 | 3 | 2 | 20 | 48.87 |
O=S1(=O)CC2C3COC1C23 | O=S1(=O)CC2C3COC1C32 | false | CC1(C)CC2C3CCC1C32 | O=S1(=O)CC2C3COC1C32 | 160.194 | 33.9968 | -0.3667 | 3 | 0 | 18 | 43.37 |
O1C=CN=C1C1=CSC=N1 | c1coc(-c2cscn2)n1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2cscn2)n1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
CCCCS(=O)(=O)OCC | CCCCS(=O)(=O)OCC | true | CCCCC(C)(C)CCC | 166.242 | 40.3208 | 1.1528 | 3 | 0 | 24 | 43.37 | |
ClC1=C(SC(=C1)C#N)C#C | C#Cc1sc(C#N)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 167.62 | 41.979 | 2.25448 | 2 | 0 | 12 | 23.79 |
O=S1(=O)C=NC2=CC=CN12 | O=S1(=O)C=Nc2cccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nc2cccn21 | 156.166 | 36.9018 | 0.3394 | 4 | 0 | 14 | 51.43 |
CC1=NN2SC=CC2=C1Cl | Cc1nn2sccc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ccsn2n1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
NC1=NC(CO)=C(S1)C#C | C#Cc1sc(N)nc1CO | false | CCC1CC(C)CC1CC | c1cscn1 | 154.194 | 40.3842 | 0.1989 | 4 | 2 | 16 | 59.14 |
CCC1=C(SN=C1)C(N)=O | CCc1cnsc1C(N)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.21 | 40.0099 | 0.8044 | 3 | 1 | 18 | 55.98 |
NC1CCC2=C1SC(N)=N2 | Nc1nc2c(s1)C(N)CC2 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)CCC2 | 155.226 | 41.7758 | 0.6713 | 4 | 2 | 19 | 64.93 |
O=CC1NC1C1=CN=CS1 | O=CC1NC1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(C2CN2)s1 | 154.194 | 37.8427 | 0.3549 | 4 | 1 | 16 | 51.9 |
NC1=CS(=O)(=O)C(=N1)C#C | C#CC1=NC(N)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CN=C1 | 156.166 | 37.4582 | -0.7959 | 4 | 1 | 14 | 72.52 |
C=C(OC1=NN=NS1)C#C | C#CC(=C)Oc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 153.166 | 36.305 | 0.4588 | 5 | 0 | 13 | 47.9 |
CC12OCC(CS1(=O)=O)O2 | CC12OCC(CS1(=O)=O)O2 | true | CC1(C)CC2CCC1(C)C2 | O=S1(=O)CC2COC1O2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
CC1=NC=C(S1)C(O)C#N | Cc1ncc(C(O)C#N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.194 | 37.4238 | 1.0085 | 4 | 1 | 16 | 56.91 |
NS(=O)(=O)CN1CC1C#C | C#CC1CN1CS(N)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CN1 | 160.198 | 37.3012 | -1.4502 | 3 | 1 | 18 | 63.17 |
CCC(C)CCS(N)(=O)=O | CCC(C)CCS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.258 | 42.0462 | 0.7111 | 2 | 1 | 25 | 60.16 | |
CNC1=C(C)C(Cl)=C(N)N1 | CNc1[nH]c(N)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 44.4988 | 1.60042 | 2 | 3 | 20 | 53.84 |
CC(N)C1=C2COC2=NS1 | CC(N)c1snc2c1CO2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CO2 | 156.21 | 39.0484 | 1.0552 | 4 | 1 | 18 | 48.14 |
CNC(=N)C1=C(Cl)C=CO1 | CNC(=N)c1occc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 158.588 | 39.6064 | 1.47777 | 2 | 2 | 17 | 49.02 |
CC12CC1CS(=O)(=O)C2=C | C=C1C2(C)CC2CS1(=O)=O | false | CC1C(C)(C)CC2CC21C | C=C1C2CC2CS1(=O)=O | 158.222 | 39.1408 | 0.9547 | 2 | 0 | 20 | 34.14 |
CCC1=NSC(=N)N1C=O | CCc1nsc(=N)n1C=O | false | CCC1CCC(C)C1CC | N=c1[nH]cns1 | 157.198 | 37.4852 | 0.02477 | 5 | 1 | 17 | 58.74 |
CC1C2CN2S(=O)(=O)C1=O | CC1C(=O)S(=O)(=O)N2CC12 | false | CC1C2CC2C(C)(C)C1C | O=C1CC2CN2S1(=O)=O | 161.182 | 33.5848 | -0.8233 | 3 | 0 | 17 | 54.22 |
CN1SC2=C(CC=C2)C1=O | Cn1sc2c(c1=O)CC=C2 | false | CC1CC2CCCC2C1C | O=c1[nH]sc2c1CC=C2 | 153.206 | 42.298 | 1.0161 | 3 | 0 | 17 | 22 |
CC1=C(O)C2=C(N1)SN=N2 | Cc1[nH]c2snnc2c1O | false | CC1CC2CCCC2C1C | c1cc2nnsc2[nH]1 | 155.182 | 38.1675 | 1.03342 | 4 | 2 | 15 | 61.8 |
CC1=CON2C(=O)SC=C12 | Cc1con2c(=O)scc12 | false | CC1CCC2C(C)CCC12 | O=c1scc2ccon12 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
CC=CCC1=NSNC1=O | CC=CCc1ns[nH]c1=O | false | CCCCC1CCCC1C | O=c1cns[nH]1 | 156.21 | 41.2527 | 0.95 | 3 | 1 | 18 | 45.75 |
NS(=O)(=O)C1=CCC(=C)C1 | C=C1CC=C(S(N)(=O)=O)C1 | false | CC1CCC(C(C)(C)C)C1 | C=C1CC=CC1 | 159.21 | 39.5642 | 0.5088 | 2 | 1 | 19 | 60.16 |
OS(=O)(=O)C1=CC=CN=N1 | O=S(=O)(O)c1cccnn1 | false | CC(C)(C)C1CCCCC1 | c1ccnnc1 | 160.154 | 31.8466 | -0.2767 | 4 | 1 | 14 | 80.15 |
NCC1=CC(=NS1)C1CO1 | NCc1cc(C2CO2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CO2)ns1 | 156.21 | 38.6984 | 0.6731 | 4 | 1 | 18 | 51.44 |
N#CC1=CNC2=C1SC=C2 | N#Cc1c[nH]c2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 148.19 | 40.8907 | 2.10108 | 2 | 1 | 14 | 39.58 |
CN=C1SNC(CCN)=C1 | CN=c1cc(CCN)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 157.242 | 42.9151 | 0.1079 | 3 | 2 | 21 | 54.17 |
OS(=O)(=O)C1=NN=CC1=C | C=C1C=NN=C1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C=C1C=NN=C1 | 160.154 | 36.6156 | -0.1717 | 4 | 1 | 14 | 79.09 |
CC(=O)COS(=O)(=O)C#C | C#CS(=O)(=O)OCC(C)=O | false | CCC(C)(C)CCC(C)C | 162.166 | 34.3858 | -0.4875 | 4 | 0 | 16 | 60.44 | |
NCC1=C(Cl)C=NOC1=N | N=c1oncc(Cl)c1CN | false | CCC1C(C)CCCC1C | N=c1cccno1 | 159.576 | 35.2591 | 0.26617 | 4 | 2 | 16 | 75.9 |
CN=C1NC(=S)NOC1C | CN=C1NC(=S)NOC1C | true | CCC1CC(C)CCC1C | N=C1CONC(=S)N1 | 159.214 | 42.7754 | -0.1875 | 3 | 2 | 19 | 45.65 |
CC(C#C)C1=C(O)SN=C1 | C#CC(C)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.206 | 41.0268 | 1.5854 | 3 | 1 | 17 | 33.12 |
OC1=CC2=C(C1)SNC2=O | O=c1[nH]sc2c1C=C(O)C2 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2c1C=CC2 | 155.178 | 39.2495 | 0.8914 | 3 | 2 | 15 | 53.09 |
CC1=C(N)N=C2SC=CN12 | Cc1c(N)nc2sccn12 | false | CC1CC2CCCC2C1C | c1cn2ccsc2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CCC1CCC1S(C)(=O)=O | CCC1CCC1S(C)(=O)=O | true | CCC1CCC1C(C)(C)C | C1CCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CNS(=O)(=O)C1CNN=C1 | CNS(=O)(=O)C1C=NNC1 | false | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 163.202 | 38.2622 | -1.5068 | 4 | 2 | 19 | 70.56 |
COC1=NC2=C(S1)C=CN2 | COc1nc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
C=CC1CC2=NSN=C2O1 | C=CC1Cc2nsnc2O1 | false | CCC1CC2CCCC2C1 | C1Cc2nsnc2O1 | 154.194 | 38.226 | 1.0276 | 4 | 0 | 16 | 35.01 |
NC(=S)N1CC(=O)C1C=C | C=CC1C(=O)CN1C(N)=S | false | CCC1C(C)CC1C(C)C | O=C1CNC1 | 156.21 | 42.4834 | -0.3307 | 2 | 1 | 18 | 46.33 |
NCC1=NN(C=C)C=C1Cl | C=Cn1cc(Cl)c(CN)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 157.604 | 41.5154 | 1.0957 | 3 | 1 | 18 | 43.84 |
CN1CCS(=O)(=O)C=C1N | CN1CCS(=O)(=O)C=C1N | true | CC1CCC(C)(C)CC1C | O=S1(=O)C=CNCC1 | 162.214 | 38.6872 | -0.8958 | 4 | 1 | 20 | 63.4 |
OC1(C=C)C=CCS1(=O)=O | C=CC1(O)C=CCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CC1 | 160.194 | 38.0736 | -0.1544 | 3 | 1 | 18 | 54.37 |
CC(C)N1N=CC(Cl)=C1N | CC(C)n1ncc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 159.62 | 42.0344 | 1.6996 | 3 | 1 | 20 | 43.84 |
CCC1=COC2=NSN=C12 | CCc1coc2nsnc12 | false | CCC1CCC2CCCC12 | c1cc2nsnc2o1 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
CCC1=COC(S1)=NN=C | C=NN=c1occ(CC)s1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 156.21 | 41.075 | 1.4198 | 4 | 0 | 18 | 37.86 |
O=S(=O)(CC#N)CN1CC1 | N#CCS(=O)(=O)CN1CC1 | false | CCCC(C)(C)CC1CC1 | C1CN1 | 160.198 | 35.8398 | -0.80212 | 4 | 0 | 18 | 60.94 |
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