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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC1NN=C(C1C)S(C)(=O)=O | CNCC1NN=C(S(C)(=O)=O)C1C | false | CCCC1CCC(C(C)(C)C)C1C | C1=NNCC1 | 205.283 | 52.2932 | -0.8282 | 5 | 2 | 28 | 70.56 |
CC1=CC(Cl)=C(C2CC2)N1NC=N | Cc1cc(Cl)c(C2CC2)n1NC=N | false | CCCC1C(C)CC(C)C1C1CC1 | c1c[nH]c(C2CC2)c1 | 197.669 | 54.2984 | 2.47789 | 2 | 2 | 25 | 40.81 |
CCNCC(CC)C1=C(N)SC=N1 | CCNCC(CC)c1ncsc1N | false | CCCCC(CC)C1CCCC1C | c1cscn1 | 199.323 | 58.1021 | 1.8284 | 4 | 2 | 30 | 50.94 |
ClC1=CSC(CNCC2CCN2)=C1 | Clc1csc(CNCC2CCN2)c1 | false | CC1CCC(CCCC2CCC2)C1 | c1csc(CNCC2CCN2)c1 | 216.737 | 57.4434 | 1.853 | 3 | 2 | 26 | 24.06 |
ON=C1CS(=O)(=O)C(=O)C(=C)C=C1 | C=C1C=CC(=NO)CS(=O)(=O)C1=O | false | CCC1CCC(C)C(C)C(C)(C)C1 | C=C1C=CC(=N)CS(=O)(=O)C1=O | 201.203 | 46.2953 | -0.116 | 5 | 1 | 20 | 83.8 |
C=C1NS(=O)(=O)OC2(CCC2)CO1 | C=C1NS(=O)(=O)OC2(CCC2)CO1 | true | CC1CCC2(CCC2)CC(C)(C)C1 | C=C1NS(=O)(=O)OC2(CCC2)CO1 | 205.235 | 44.8145 | 0.2615 | 4 | 1 | 24 | 64.63 |
OC1CNC2CC1S(=O)(=O)C2C#C | C#CC1C2CC(C(O)CN2)S1(=O)=O | false | CCC1C2CCC(C)C(C2)C1(C)C | O=S1(=O)CC2CC1CCN2 | 201.247 | 47.7433 | -1.492 | 4 | 2 | 24 | 66.4 |
CC1C2N(C(C)C3=CSN=C23)C1=O | CC1C(=O)N2C(C)c3csnc3C12 | false | CC1C(C)C2C3CCCC3C(C)C12 | O=C1CC2c3nscc3CN12 | 194.259 | 49.28 | 1.7371 | 3 | 0 | 23 | 33.2 |
NC1=C(SN(NCCO)C1=O)C#C | C#Cc1sn(NCCO)c(=O)c1N | false | CCCCC1CC(CC)C(C)C1C | O=c1ccs[nH]1 | 199.235 | 52.2399 | -0.9909 | 6 | 3 | 22 | 80.28 |
CC1OC2C1NN1C2=CC(Cl)=C1C | Cc1c(Cl)cc2n1NC1C(C)OC21 | false | CC1CC2C(CC3C(C)CC32)C1C | c1cc2n(c1)NC1COC21 | 198.653 | 50.6157 | 1.83542 | 3 | 1 | 24 | 26.19 |
CC1C(O)C2OC3=C(NC12)N=NS3 | CC1C(O)C2Oc3snnc3NC12 | false | CC1C(C)C2CC3CCCC3CC12 | C1CC2Oc3snnc3NC12 | 199.235 | 46.9065 | 0.0902 | 6 | 2 | 22 | 67.27 |
CC1=NC(C(=O)CC=O)=C(S1)C#C | C#Cc1sc(C)nc1C(=O)CC=O | false | CCCC(C)C1CC(C)CC1CC | c1cscn1 | 193.227 | 49.7975 | 1.20452 | 4 | 0 | 20 | 47.03 |
CC(C)(C=CCC#N)C1=NN=CS1 | CC(C)(C=CCC#N)c1nncs1 | false | CCCCCC(C)(C)C1CCCC1 | c1nncs1 | 193.275 | 52.305 | 2.28558 | 4 | 0 | 24 | 49.57 |
CCC=CN1C(O)=CC2=C1C=CS2 | CCC=Cn1c(O)cc2sccc21 | false | CCCCC1C(C)CC2CCCC21 | c1cc2sccc2[nH]1 | 193.271 | 57.1008 | 3.2891 | 3 | 1 | 24 | 25.16 |
CC1=CC2C(N(C=C)S2(=O)=O)C1=O | C=CN1C2C(=O)C(C)=CC2S1(=O)=O | false | CCC1C2C(C)C(C)CC2C1(C)C | O=C1C=CC2C1NS2(=O)=O | 199.231 | 47.2958 | 0.0415 | 3 | 0 | 22 | 54.45 |
COC=CC1C2NC2C(C)S1(=O)=O | COC=CC1C2NC2C(C)S1(=O)=O | true | CCCCC1C2CC2C(C)C1(C)C | O=S1(=O)CC2NC2C1 | 203.263 | 49.0305 | -0.3276 | 4 | 1 | 26 | 65.31 |
OCC1NNC(=S)NC2=NCC=C12 | OCC1NNC(=S)NC2=NCC=C21 | false | CCC1CCC(C)CC2CCCC12 | S=C1NNCC2=CCN=C2N1 | 198.251 | 53.2639 | -1.3319 | 4 | 4 | 23 | 68.68 |
CCC(C)CCCC1=NC=C(O)S1 | CCC(C)CCCc1ncc(O)s1 | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 199.319 | 56.1718 | 3.2175 | 3 | 1 | 30 | 33.12 |
OCC1=CC(O)CC2=C(O1)C=NS2 | OCC1=CC(O)Cc2sncc2O1 | false | CCC1CC(C)CC2CCCC2C1 | C1=COc2cnsc2CC1 | 199.231 | 47.6216 | 0.3151 | 5 | 2 | 22 | 62.58 |
OC1(CC1)C1NC(=N)NCS1(=O)=O | N=C1NCS(=O)(=O)C(C2(O)CC2)N1 | false | CC1CCC(C)(C)C(C2(C)CC2)C1 | N=C1NCS(=O)(=O)C(C2CC2)N1 | 205.239 | 45.7567 | -1.66273 | 4 | 4 | 24 | 102.28 |
CC1CC(=C)C2(CNC12)S(O)(=O)=O | C=C1CC(C)C2NCC12S(=O)(=O)O | false | CC1CC(C)C2(C(C)(C)C)CCC12 | C=C1CCC2NCC12 | 203.263 | 48.9913 | 0.1808 | 3 | 2 | 26 | 66.4 |
N#CC1=C2N(SN3CCN=C23)C=N1 | N#Cc1ncn2c1C1=NCCN1S2 | false | CCC1CCC2CC3CCCC3C12 | c1ncn2c1C1=NCCN1S2 | 191.219 | 48.041 | 0.24188 | 6 | 0 | 18 | 57.21 |
O=C1N(CC#N)SC=C1CC1CC1 | N#CCn1scc(CC2CC2)c1=O | false | CCCC1CCC(CC2CC2)C1C | O=c1[nH]scc1CC1CC1 | 194.259 | 50.62 | 1.38588 | 4 | 0 | 23 | 45.79 |
CC(=C)S(=O)(=O)NCC1=CN=NO1 | C=C(C)S(=O)(=O)NCc1cnno1 | false | CC(C)C(C)(C)CCC1CCCC1 | c1conn1 | 203.223 | 44.8715 | 0.0226 | 5 | 1 | 22 | 85.09 |
CC(C#C)N(CC=NO)NC(N)=S | C#CC(C)N(CC=NO)NC(N)=S | false | CCCCC(CC(C)C)C(C)CC | 200.267 | 55.2006 | -0.4817 | 4 | 3 | 25 | 73.88 | |
NC1=C(CCC=O)SC=C1CC=C | C=CCc1csc(CCC=O)c1N | false | CCCCC1CCC(CCC)C1C | c1ccsc1 | 195.287 | 57.0174 | 2.1903 | 3 | 1 | 26 | 43.09 |
CN1C23CC2(CS1(=O)=O)NCC3=C | C=C1CNC23CC12N(C)S(=O)(=O)C3 | false | CC1CCC23CC(C)(C)C(C)C12C3 | C=C1CNC23CC12NS(=O)(=O)C3 | 200.263 | 48.7715 | -0.6977 | 3 | 1 | 25 | 49.41 |
CC12CC1N(CC2)C(=S)NCCO | CC12CCN(C(=S)NCCO)C1C2 | false | CCCCC(C)C1CCC2(C)CC12 | C1CC2CC2N1 | 200.307 | 55.5215 | 0.3375 | 2 | 2 | 29 | 35.5 |
CCCCC12CNS(=O)(=O)C1N2C | CCCCC12CNS(=O)(=O)C1N2C | true | CCCCC12CCC(C)(C)C1C2C | O=S1(=O)NCC2NC21 | 204.295 | 50.7295 | 0.1199 | 3 | 1 | 29 | 49.18 |
CCNN1C(=O)C2CC2CNC1=S | CCNN1C(=O)C2CC2CNC1=S | true | CCCC1C(C)CCC2CC2C1C | O=C1NC(=S)NCC2CC12 | 199.279 | 52.7204 | -0.1363 | 3 | 2 | 26 | 44.37 |
COC=CCN1N=C(CN)SC1=O | COC=CCn1nc(CN)sc1=O | false | CCCCCC1CC(CC)CC1C | O=c1[nH]ncs1 | 201.251 | 50.4144 | -0.0764 | 6 | 1 | 24 | 70.14 |
NN(C=N)C1=C(O)SC2=C1NCC2 | N=CN(N)c1c(O)sc2c1NCC2 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2c(s1)CCN2 | 198.251 | 53.6276 | 0.70887 | 5 | 4 | 23 | 85.37 |
CC1=CC(=O)C(Cl)=C(NC1=O)C#N | Cc1cc(=O)c(Cl)c(C#N)[nH]c1=O | false | CCC1CC(C)C(C)CC(C)C1C | O=c1cc[nH]c(=O)cc1 | 196.593 | 47.7947 | 0.5686 | 3 | 1 | 18 | 73.72 |
NC(CON=C)C1=C(Cl)C=C(O)O1 | C=NOCC(N)c1oc(O)cc1Cl | false | CCCCC(C)C1CC(C)CC1C | c1ccoc1 | 204.613 | 47.8122 | 1.2706 | 5 | 2 | 22 | 80.98 |
OC1C2C=C(C#N)C(C2=O)S1(=O)=O | N#CC1=CC2C(=O)C1S(=O)(=O)C2O | false | CCC1CC2C(C)C1C(C)(C)C2C | O=C1C2C=CC1S(=O)(=O)C2 | 199.187 | 40.9076 | -1.24932 | 5 | 1 | 18 | 95.23 |
CC1=C(N)OC(O)=C1CNC(N)=S | Cc1c(N)oc(O)c1CNC(N)=S | false | CC(C)CCC1C(C)CC(C)C1C | c1ccoc1 | 201.251 | 53.1473 | 0.20902 | 4 | 4 | 24 | 97.44 |
CNS(=O)(=O)N1NC2CC3C(C2)C13 | CNS(=O)(=O)N1NC2CC3C(C2)C31 | false | CCC(C)(C)C1CC2CC3C(C2)C31 | C1C2CC3C1C3NN2 | 203.267 | 46.7442 | -0.9522 | 3 | 2 | 26 | 61.44 |
CCC(C=C)C(N)C(=O)NC(N)=S | C=CC(CC)C(N)C(=O)NC(N)=S | false | CCC(CC)C(C)C(C)CC(C)C | 201.295 | 56.8815 | -0.1143 | 3 | 3 | 28 | 81.14 | |
C1C2C#CC3=C(OCCN12)N=CS3 | C1#CC2CN2CCOc2ncsc21 | false | C1CC2CCCC3CC3CCC2C1 | C1#CC2CN2CCOc2ncsc21 | 192.243 | 49.848 | 0.5712 | 4 | 0 | 21 | 25.13 |
OC1=CN2N(OCCS2(=O)=O)C1=N | N=c1c(O)cn2n1OCCS2(=O)=O | false | CC1CC2C(CCCC2(C)C)C1C | N=c1ccn2n1OCCS2(=O)=O | 205.195 | 40.5733 | -1.90523 | 7 | 2 | 20 | 97.31 |
CON1C(=S)NC(=C)C1(C=O)C#C | C#CC1(C=O)C(=C)NC(=S)N1OC | false | CCC1C(C)CC(C)C1(CC)CC | C=C1CNC(=S)N1 | 196.231 | 51.3497 | -0.1775 | 3 | 1 | 21 | 41.57 |
CC(CO)N(CCS(C)(=O)=O)N=C | C=NN(CCS(C)(=O)=O)C(C)CO | false | CCC(C)C(CC)CCC(C)(C)C | 208.283 | 52.5136 | -0.6706 | 5 | 1 | 29 | 69.97 | |
CC1=CCC2=CSC3=C2C1OC=C3 | CC1=CCc2csc3c2C1OC=C3 | false | CC1CCC2CCC3CCCC1C32 | C1=CC2OC=Cc3scc(c32)C1 | 190.267 | 54.64 | 3.2925 | 2 | 0 | 23 | 9.23 |
CCC=NN=C(C)C1=C(C)C=NS1 | CCC=NN=C(C)c1sncc1C | false | CCCCCC(C)C1CCCC1C | c1cnsc1 | 195.291 | 57.845 | 2.65632 | 4 | 0 | 26 | 37.61 |
CC1=C(C2C=CNC2=N)C(Cl)=CO1 | Cc1occ(Cl)c1C1C=CNC1=N | false | CC1CCCC1C1C(C)CCC1C | N=C1NC=CC1c1ccoc1 | 196.637 | 51.1984 | 2.41919 | 2 | 2 | 22 | 49.02 |
CCN=CN(C(=O)OC)S(N)(=O)=O | CCN=CN(C(=O)OC)S(N)(=O)=O | true | CCCCC(C(C)CC)C(C)(C)C | 209.227 | 46.3842 | -0.6935 | 5 | 1 | 24 | 102.06 | |
CC1=C2C=C(CN2C=C1Cl)OC=C | C=COC1=Cc2c(C)c(Cl)cn2C1 | false | CCCC1CC2CC(C)C(C)C2C1 | C1=Cc2cccn2C1 | 195.649 | 53.438 | 2.96452 | 2 | 0 | 23 | 14.16 |
CN1N=C2SC=CN2CCOC1=O | CN1N=C2SC=CN2CCOC1=O | true | CC1CCCC2CCCC2CC1C | O=C1NN=C2SC=CN2CCO1 | 199.235 | 49.983 | 0.8594 | 5 | 0 | 22 | 45.14 |
NCC1=C2SC=CN2N2CCN=C12 | NCC1=C2SC=CN2N2CCN=C12 | true | CCC1C2CCCC2C2CCCC12 | C1=CN2C(=CC3=NCCN32)S1 | 194.263 | 53.6584 | 0.3194 | 5 | 1 | 23 | 44.86 |
CC1C2CC1NC(C2)C1=CC=CS1 | CC1C2CC(c3cccs3)NC1C2 | false | CC1C2CC(C3CCCC3)CC1C2 | c1csc(C2CC3CC(C3)N2)c1 | 193.315 | 55.8717 | 2.8071 | 2 | 1 | 28 | 12.03 |
CC12CC3CC(NC(=S)N1)C3(O)C2 | CC12CC3CC(NC(=S)N1)C3(O)C2 | true | CC1CC2CC3CC(C)(C1)CC23C | S=C1NC2CC3CC(N1)C3C2 | 198.291 | 53.3532 | 0.1362 | 2 | 3 | 27 | 44.29 |
CC1C(CO)C1C1=NC(=N)N(C)S1 | CC1C(CO)C1c1nc(=N)n(C)s1 | false | CCC1C(C)C1C1CC(C)C(C)C1 | N=c1nc(C2CC2)s[nH]1 | 199.279 | 49.4205 | 0.30287 | 5 | 2 | 26 | 61.9 |
C#CC1(CC=CO1)OC1=NSC=C1 | C#CC1(Oc2ccsn2)CC=CO1 | false | CCC1(CC2CCCC2)CCCC1 | C1=COC(Oc2ccsn2)C1 | 193.227 | 49.148 | 1.7854 | 4 | 0 | 20 | 31.35 |
NC=CC1=NNCC2=C1C(O)=CS2 | NC=CC1=NNCc2scc(O)c21 | false | CCCC1CCCC2CCC(C)C12 | C1=NNCc2sccc21 | 195.247 | 52.6879 | 0.7334 | 5 | 3 | 22 | 70.64 |
CC1C2NC3C(=NNS3(=O)=O)C12O | CC1C2NC3C(=NNS3(=O)=O)C12O | true | CC1C2CC3C(CCC3(C)C)C12C | O=S1(=O)NN=C2C3CC3NC21 | 203.223 | 44.316 | -2.0459 | 5 | 3 | 22 | 90.79 |
O=S1(=O)NCC=NOC11CC1C#N | N#CC1CC12ON=CCNS2(=O)=O | false | CCC1CC12CCCCCC2(C)C | O=S1(=O)NCC=NOC12CC2 | 201.207 | 42.9505 | -0.83842 | 5 | 1 | 20 | 91.55 |
OCC1OC1CC1=CC=CC(Cl)=C1 | OCC1OC1Cc1cccc(Cl)c1 | false | CCC1CC1CC1CCCC(C)C1 | c1ccc(CC2CO2)cc1 | 198.649 | 50.9028 | 1.6422 | 2 | 1 | 24 | 32.76 |
CC(=O)C1C(C=C)=CC2=CSN=C12 | C=CC1=Cc2csnc2C1C(C)=O | false | CCC1CC2CCCC2C1C(C)C | C1=Cc2csnc2C1 | 191.255 | 53.71 | 2.3987 | 3 | 0 | 22 | 29.96 |
COC1=COC2=C(CC1C)C=CS2 | COC1=COc2sccc2CC1C | false | CCC1CCC2CCCC2CC1C | C1=COc2sccc2CC1 | 196.271 | 52.907 | 2.8069 | 3 | 0 | 25 | 18.46 |
CNN1C(=S)NC(=C)C=C1CCN | C=C1C=C(CCN)N(NC)C(=S)N1 | false | CCCC1CC(C)CC(C)C1CC | C=C1C=CNC(=S)N1 | 198.295 | 57.5268 | 0.0573 | 3 | 3 | 27 | 53.32 |
CC1=CC2C(O)C2CN(N)S1(=O)=O | CC1=CC2C(O)C2CN(N)S1(=O)=O | true | CC1C2CC(C)C(C)(C)C(C)CC12 | O=S1(=O)C=CC2CC2CN1 | 204.251 | 46.557 | -0.9838 | 4 | 2 | 25 | 83.63 |
COC12C=NN=C1CC1=C2SC=N1 | COC12C=NN=C1Cc1ncsc12 | false | CCC12CCCC1CC1CCCC12 | C1=NN=C2Cc3ncsc3C12 | 193.231 | 50.432 | 0.9813 | 5 | 0 | 20 | 46.84 |
O=C1CN2C=C3CS(=O)(=O)C3=C2C1 | O=C1Cc2c3c(cn2C1)CS3(=O)=O | false | CC1CC2CC3CC(C)(C)C3C2C1 | O=C1Cc2c3c(cn2C1)CS3(=O)=O | 197.215 | 44.0328 | -0.0994 | 4 | 0 | 20 | 56.14 |
CC(NC1=COC(C#C)=C1Cl)=NO | C#Cc1occ(NC(C)=NO)c1Cl | false | CCC(C)CC1CCC(CC)C1C | c1ccoc1 | 198.609 | 50.1712 | 2.1338 | 3 | 2 | 20 | 57.76 |
NC1=CS(=O)(=O)C2OC2(C#C)C1=O | C#CC12OC1S(=O)(=O)C=C(N)C2=O | false | CCC12CC1C(C)(C)CC(C)C2C | O=C1C=CS(=O)(=O)C2OC12 | 199.187 | 42.6342 | -1.4877 | 5 | 1 | 18 | 89.76 |
O=C1CC2C(CON2C(=S)N1)C#C | C#CC1CON2C(=S)NC(=O)CC12 | false | CCC1CCC2C(C)CC(C)CC12 | O=C1CC2CCON2C(=S)N1 | 196.231 | 49.2597 | -0.3436 | 3 | 1 | 21 | 41.57 |
NC(C(N)C1=C(O)SC=N1)C1CO1 | NC(c1ncsc1O)C(N)C1CO1 | false | CC1CCCC1C(C)C(C)C1CC1 | c1nc(CCC2CO2)cs1 | 201.251 | 48.4226 | -0.4254 | 6 | 3 | 24 | 97.69 |
O=S1(=O)NC2CCCC3C=CCC123 | O=S1(=O)NC2CCCC3C=CCC321 | false | CC1(C)CC2CCCC3CCCC321 | O=S1(=O)NC2CCCC3C=CCC321 | 199.275 | 49.6725 | 0.7868 | 2 | 1 | 26 | 46.17 |
N=CN1C2=CC=CC2C2=NSN=C12 | N=CN1C2=CC=CC2c2nsnc21 | false | CCC1C2CCCC2C2CCCC12 | C1=CC2C(=C1)Nc1nsnc12 | 190.231 | 51.1357 | 1.50247 | 4 | 1 | 19 | 52.87 |
CNC1CNC(=CC1=O)S(C)(=O)=O | CNC1CNC(S(C)(=O)=O)=CC1=O | false | CCC1CCC(C(C)(C)C)CC1C | O=C1C=CNCC1 | 204.251 | 48.7842 | -1.3673 | 5 | 2 | 25 | 75.27 |
CCC(CC)=CC1=CSC(O)=C1N | CCC(=Cc1csc(O)c1N)CC | false | CCC(CC)CC1CCC(C)C1C | c1ccsc1 | 197.303 | 58.9552 | 3.2393 | 3 | 2 | 28 | 46.25 |
C1OC2C1CN=C2N=C1SNC=C1 | c1cc(=NC2=NCC3COC23)s[nH]1 | false | C1CCC(CC2CCC3CCC32)C1 | c1cc(=NC2=NCC3COC23)s[nH]1 | 195.247 | 49.7647 | 0.404 | 4 | 1 | 22 | 49.74 |
COC(CO)COC=CNC(N)=S | COC(CO)COC=CNC(N)=S | true | CCC(CC)CCCCCC(C)C | 206.267 | 52.8959 | -0.6853 | 4 | 3 | 27 | 76.74 | |
CS(=O)(=O)C(OCCO)C#CCO | CS(=O)(=O)C(C#CCO)OCCO | false | CCCCC(CCCC)C(C)(C)C | 208.235 | 46.5314 | -1.6383 | 5 | 2 | 25 | 83.83 | |
NC1CCNS(=O)(=O)C2OCOC12 | NC1CCNS(=O)(=O)C2OCOC12 | true | CC1CCCC(C)(C)C2CCCC12 | O=S1(=O)NCCCC2OCOC21 | 208.239 | 44.1279 | -1.6642 | 5 | 2 | 25 | 90.65 |
CNC1=C(Cl)C(N)=C(CCC#C)O1 | C#CCCc1oc(NC)c(Cl)c1N | false | CCCCC1CC(CC)C(C)C1C | c1ccoc1 | 198.653 | 54.8311 | 2.1227 | 3 | 2 | 24 | 51.19 |
CCC(=O)NC(CN)=CS(N)(=O)=O | CCC(=O)NC(=CS(N)(=O)=O)CN | false | CCC(C)CC(CC)CC(C)(C)C | 207.255 | 48.6783 | -1.3988 | 4 | 3 | 26 | 115.28 | |
C=CC(=N)NC1=CC2=C(ON=N2)S1 | C=CC(=N)Nc1cc2nnoc2s1 | false | CCC(C)CC1CC2CCCC2C1 | c1cc2nnoc2s1 | 194.219 | 51.2274 | 1.85947 | 5 | 2 | 19 | 74.8 |
CC(C)C(C)N(NC(N)=S)C1CC1 | CC(C)C(C)N(NC(N)=S)C1CC1 | true | CC(C)CC(C1CC1)C(C)C(C)C | C1CC1 | 201.339 | 59.0821 | 1.2435 | 2 | 2 | 32 | 41.29 |
CC(=C)CN(CC#C)C1=CSC=N1 | C#CCN(CC(=C)C)c1cscn1 | false | CCCC(CC(C)C)C1CCCC1 | c1cscn1 | 192.287 | 57.974 | 2.1588 | 3 | 0 | 25 | 16.13 |
CN1CC2C1C1=C(C2O)C(Cl)=CS1 | CN1CC2C(O)c3c(Cl)csc3C21 | false | CC1CCC2C1C(C)C1CC(C)C12 | c1cc2c(s1)C1NCC1C2 | 215.705 | 53.1498 | 2.0512 | 3 | 1 | 23 | 23.47 |
CC1(C)C2OS(=O)(=O)C1C2C1CO1 | CC1(C)C2OS(=O)(=O)C1C2C1CO1 | true | CC1(C)CC2C(C3CC3)C1C2(C)C | O=S1(=O)OC2CC1C2C1CO1 | 204.247 | 44.5918 | 0.1384 | 4 | 0 | 25 | 55.9 |
CN1C(C#C)C(NNC1=S)C1CN1 | C#CC1C(C2CN2)NNC(=S)N1C | false | CCC1C(C)C(C)CCC1C1CC1 | S=C1NCC(C2CN2)NN1 | 196.279 | 54.8321 | -1.3469 | 3 | 3 | 25 | 49.24 |
OC1=C(NC=C1Cl)S(=O)(=O)NC=N | N=CNS(=O)(=O)c1[nH]cc(Cl)c1O | false | CCCC(C)(C)C1CCC(C)C1C | c1cc[nH]c1 | 223.641 | 46.5727 | 0.25907 | 4 | 4 | 19 | 106.04 |
CCC1(CC1)S(=O)(=O)CNN=CC | CC=NNCS(=O)(=O)C1(CC)CC1 | false | CCCCCC(C)(C)C1(CC)CC1 | C1CC1 | 204.295 | 53.3445 | 0.8966 | 4 | 1 | 29 | 58.53 |
O=S1(=O)N2CC=C1CCCCC=N2 | O=S1(=O)C2=CCN1N=CCCCC2 | false | CC1(C)C2CCCCCCC1CC2 | O=S1(=O)C2=CCN1N=CCCCC2 | 200.263 | 50.6688 | 1.0755 | 3 | 0 | 25 | 49.74 |
O=S1(=O)NC2=CC1OCC=NNC2 | O=S1(=O)NC2=CC1OCC=NNC2 | true | CC1(C)CC2CCCCCCC1C2 | O=S1(=O)NC2=CC1OCC=NNC2 | 203.223 | 46.3732 | -1.265 | 5 | 2 | 22 | 79.79 |
CC1=NN=CC2C(C#N)S(=O)(=O)N12 | CC1=NN=CC2C(C#N)S(=O)(=O)N12 | true | CCC1C2CCCC(C)C2C1(C)C | O=S1(=O)CC2C=NN=CN21 | 198.207 | 45.5488 | -0.68962 | 5 | 0 | 19 | 85.89 |
CCC(C=C)C(=COC)S(O)(=O)=O | C=CC(CC)C(=COC)S(=O)(=O)O | false | CCCC(C(CC)CC)C(C)(C)C | 206.263 | 50.6186 | 1.5742 | 3 | 1 | 27 | 63.6 | |
OCCC(=C)CC1CC2=CSC=C12 | C=C(CCO)CC1Cc2cscc21 | false | CCCC(C)CC1CC2CCCC21 | c1scc2c1CC2 | 194.299 | 56.2238 | 2.7165 | 2 | 1 | 27 | 20.23 |
CC1C(=C)S(=O)(=O)C(C)C11CC1O | C=C1C(C)C2(CC2O)C(C)S1(=O)=O | false | CC1C(C)C2(CC2C)C(C)C1(C)C | C=C1CC2(CC2)CS1(=O)=O | 202.275 | 49.7426 | 0.7041 | 3 | 1 | 27 | 54.37 |
CC=CC1(OCS(=O)(=O)CO1)C#N | CC=CC1(C#N)OCS(=O)(=O)CO1 | false | CCCC1(CC)CCC(C)(C)CC1 | O=S1(=O)COCOC1 | 203.219 | 43.9818 | 0.15898 | 5 | 0 | 22 | 76.39 |
CCC1CC2N(N1)C(=O)CS2(=O)=O | CCC1CC2N(N1)C(=O)CS2(=O)=O | true | CCC1CC2C(C)CC(C)(C)C2C1 | O=C1CS(=O)(=O)C2CCNN12 | 204.251 | 46.2525 | -0.7436 | 4 | 1 | 25 | 66.48 |
CC(=C)N=C1CC2CS(=O)(=O)C2N1 | C=C(C)N=C1CC2CS(=O)(=O)C2N1 | false | CC(C)CC1CC2CC(C)(C)C2C1 | N=C1CC2CS(=O)(=O)C2N1 | 200.263 | 51.0665 | 0.2825 | 3 | 1 | 25 | 58.53 |
CN(NS(C)(=O)=O)C(CC#N)C#N | CN(NS(C)(=O)=O)C(C#N)CC#N | false | CCCC(CC)C(C)CC(C)(C)C | 202.239 | 45.3735 | -0.81174 | 5 | 1 | 23 | 96.99 | |
CNCS(=O)(=O)N(CCN)C=NC | CN=CN(CCN)S(=O)(=O)CNC | false | CCCC(CCC)C(C)(C)CCC | 208.287 | 53.0229 | -1.5881 | 5 | 2 | 29 | 87.79 | |
CCOC1=NN2C=C(C)C(Cl)=C2N1 | CCOc1nn2cc(C)c(Cl)c2[nH]1 | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2[nH]cnn2c1 | 199.641 | 50.4587 | 2.02292 | 3 | 1 | 23 | 42.32 |
CC1CN(C)S(=O)(=O)C(C)(C)C1C | CC1CN(C)S(=O)(=O)C(C)(C)C1C | true | CC1CC(C)C(C)(C)C(C)(C)C1C | O=S1(=O)CCCCN1 | 205.323 | 53.9568 | 1.3124 | 2 | 0 | 32 | 37.38 |
COC(C=C)C1=CSN(OC)C1=O | C=CC(OC)c1csn(OC)c1=O | false | CCC1CCC(C(CC)CC)C1C | O=c1ccs[nH]1 | 201.247 | 51.03 | 0.8417 | 5 | 0 | 24 | 40.46 |
CC1(N=C2SNC=C2)C2NC1C=C2 | CC1(N=c2cc[nH]s2)C2C=CC1N2 | false | CC1(CC2CCCC2)C2CCC1C2 | C1=CC2NC1C2N=c1cc[nH]s1 | 193.275 | 52.4894 | 0.6458 | 3 | 2 | 24 | 40.18 |
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