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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1CC1CCC1=CC(O)=CS1 | CNC1CC1CCc1cc(O)cs1 | false | CCC1CC1CCC1CCC(C)C1 | c1csc(CCC2CC2)c1 | 197.303 | 55.2595 | 1.9942 | 3 | 2 | 28 | 32.26 |
ON=CC1(O)C2CC2NCS1(=O)=O | O=S1(=O)CNC2CC2C1(O)C=NO | false | CCCC1(C)C2CC2CCC1(C)C | O=S1(=O)CNC2CC2C1 | 206.223 | 44.0458 | -1.501 | 6 | 3 | 23 | 98.99 |
CC1=NSC2=C1C(C)=C(N)N2C=O | Cc1nsc2c1c(C)c(N)n2C=O | false | CCC1C(C)C(C)C2C(C)CCC12 | c1cc2cnsc2[nH]1 | 195.247 | 53.6449 | 1.33514 | 5 | 1 | 22 | 60.91 |
ClC1=C(ON=C1C=CCC#N)C#C | C#Cc1onc(C=CCC#N)c1Cl | false | CCCCCC1CCC(CC)C1C | c1cnoc1 | 192.605 | 48.712 | 2.23618 | 3 | 0 | 18 | 49.82 |
C=C1C2CC(NS1(=O)=O)C1CC1O2 | C=C1C2CC(NS1(=O)=O)C1CC1O2 | true | CC1C2CC3CC3C(C2)CC1(C)C | C=C1C2CC(NS1(=O)=O)C1CC1O2 | 201.247 | 46.3685 | -0.0209 | 3 | 1 | 24 | 55.4 |
C=COCC(=C)C1CS(=O)(=O)NO1 | C=COCC(=C)C1CS(=O)(=O)NO1 | true | CCCCC(C)C1CCC(C)(C)C1 | O=S1(=O)CCON1 | 205.235 | 47.0845 | -0.0641 | 4 | 1 | 24 | 64.63 |
CC(CC(=N)NC(N)=S)=CC1CO1 | CC(=CC1CO1)CC(=N)NC(N)=S | false | CC(C)CC(C)CC(C)CC1CC1 | C1CO1 | 199.279 | 55.7618 | 0.53207 | 3 | 3 | 26 | 74.43 |
NC1=NSC2=C1C1CNC(=O)N1C2 | Nc1nsc2c1C1CNC(=O)N1C2 | false | CC1CCC2C1CC1CCC(C)C12 | O=C1NCC2c3cnsc3CN12 | 196.235 | 48.2091 | 0.3052 | 4 | 2 | 21 | 71.25 |
CC1C2C=CC(C12)S(=O)(=O)C1CC1 | CC1C2C=CC(S(=O)(=O)C3CC3)C12 | false | CC1C2CCC(C(C)(C)C3CC3)C12 | O=S(=O)(C1CC1)C1C=CC2CC21 | 198.287 | 51.0138 | 1.3841 | 2 | 0 | 27 | 34.14 |
NC(C=C)C1=C2N(O)C=NC2=CS1 | C=CC(N)c1scc2ncn(O)c12 | false | CCC(C)C1CCC2CCC(C)C21 | c1nc2cscc2[nH]1 | 195.247 | 51.9199 | 1.5209 | 5 | 2 | 22 | 64.07 |
CC1=CSC2=C1NOC(CN)C=C2 | Cc1csc2c1NOC(CN)C=C2 | false | CCC1CCC2CCC(C)C2CC1 | C1=Cc2sccc2NOC1 | 196.275 | 55.6401 | 1.75412 | 4 | 2 | 25 | 47.28 |
OCC1(O)CC=CC2=C1NC(=O)S2 | O=c1[nH]c2c(s1)C=CCC2(O)CO | false | CCC1(C)CCCC2CC(C)CC21 | O=c1[nH]c2c(s1)C=CCC2 | 199.231 | 49.5733 | 0.0332 | 4 | 3 | 22 | 73.32 |
CC#CC1=C2C(O)C(CN)C2=CS1 | CC#Cc1scc2c1C(O)C2CN | false | CCCC1CCC2C(CC)C(C)C12 | c1scc2c1CC2 | 193.271 | 53.6262 | 1.2088 | 3 | 2 | 24 | 46.25 |
CCC1=C(C)C(OS(=O)(=O)C1)=NO | CCC1=C(C)C(=NO)OS(=O)(=O)C1 | false | CCC1CC(C)(C)CC(CC)C1C | N=C1C=CCS(=O)(=O)O1 | 205.235 | 47.0843 | 0.8606 | 5 | 1 | 24 | 75.96 |
CNC1=C2C=C(C)N(O)N2C(=N)S1 | CNc1sc(=N)n2c1cc(C)n2O | false | CCC1CC(C)C2C(C)C(C)CC12 | N=c1scc2cc[nH]n12 | 198.251 | 50.5869 | 0.86919 | 6 | 3 | 23 | 65.45 |
CCC1CC(OC2=NSC=C2)=NN1 | CCC1CC(Oc2ccsn2)=NN1 | false | CCC1CCC(CC2CCCC2)C1 | c1cc(OC2=NNCC2)ns1 | 197.263 | 52.0087 | 1.6073 | 5 | 1 | 24 | 46.51 |
O=S1(=O)CCC2C3CC(CC2=C1)O3 | O=S1(=O)C=C2CC3CC(O3)C2CC1 | false | CC1(C)CCC2C3CC(C3)CC2C1 | O=S1(=O)C=C2CC3CC(O3)C2CC1 | 200.259 | 47.8718 | 0.8662 | 3 | 0 | 25 | 43.37 |
COC1CC1C(C)OC1=CN=CS1 | COC1CC1C(C)Oc1cncs1 | false | CCC1CC1C(C)CC1CCCC1 | c1ncc(OCC2CC2)s1 | 199.275 | 51.108 | 1.9453 | 4 | 0 | 26 | 31.35 |
CS(=O)(=O)C1C2CC3C4CN3C1C24 | CS(=O)(=O)C1C2CC3C4CN3C1C42 | false | CC(C)(C)C1C2CC3C4CC3C1C42 | C1C2CC3C2C2CN3C12 | 199.275 | 48.0008 | -0.2681 | 3 | 0 | 26 | 37.38 |
N#CC1=NC2=C(S1)C1NCC1OC2 | N#Cc1nc2c(s1)C1NCC1OC2 | false | CCC1CC2CCC3CCC3C2C1 | c1nc2c(s1)C1NCC1OC2 | 193.231 | 46.1497 | 0.55788 | 5 | 1 | 20 | 57.94 |
NCC12CC(=C)CC11NC(=S)NC21 | C=C1CC2(CN)C3NC(=S)NC32C1 | false | CCC12CC(C)CC13CC(C)CC23 | C=C1CC2C3NC(=S)NC23C1 | 195.291 | 55.2498 | -0.1198 | 2 | 3 | 26 | 50.08 |
CCC1=CC2=C(NS(=O)(=O)C2)C1=C | C=C1C(CC)=CC2=C1NS(=O)(=O)C2 | false | CCC1CC2CC(C)(C)CC2C1C | C=C1C=CC2=C1NS(=O)(=O)C2 | 197.259 | 51.4625 | 1.0797 | 2 | 1 | 24 | 46.17 |
O=S1(=O)CC(CC2=CCOC2)NN1 | O=S1(=O)CC(CC2=CCOC2)NN1 | true | CC1(C)CCC(CC2CCCC2)C1 | O=S1(=O)CC(CC2=CCOC2)NN1 | 204.251 | 47.3652 | -0.8607 | 4 | 2 | 25 | 67.43 |
CCC(=C)C1=CCN(C=O)S1(=O)=O | C=C(CC)C1=CCN(C=O)S1(=O)=O | false | CCC(C)C1CCC(CC)C1(C)C | O=S1(=O)C=CCN1 | 201.247 | 49.2038 | 0.6383 | 3 | 0 | 24 | 54.45 |
CC12CC1(N)S(=O)(=O)OCC1OC21 | CC12CC1(N)S(=O)(=O)OCC1OC12 | false | CC1(C)CCC2CC2C2(C)CC12C | O=S1(=O)OCC2OC2C2CC21 | 205.235 | 43.1752 | -0.8212 | 5 | 1 | 24 | 81.92 |
COCC(NC(N)=S)C(O)C(C)C | COCC(NC(N)=S)C(O)C(C)C | true | CCCC(CC(C)C)C(C)C(C)C | 206.311 | 56.4299 | -0.1485 | 3 | 3 | 31 | 67.51 | |
CC#CC(C)C1=CSC=C1CCO | CC#CC(C)c1cscc1CCO | false | CCCC(C)C1CCCC1CCC | c1ccsc1 | 194.299 | 56.9738 | 2.4097 | 2 | 1 | 27 | 20.23 |
CCN1CC(=O)NC2=C1C(=O)NS2 | CCN1CC(=O)Nc2s[nH]c(=O)c21 | false | CCC1CC(C)CC2CCC(C)C12 | O=C1CNc2c(s[nH]c2=O)N1 | 199.235 | 51.4564 | 0.2148 | 4 | 2 | 22 | 65.2 |
CC(C)(O)C1=C(N)CN(O)S1(=O)=O | CC(C)(O)C1=C(N)CN(O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C(C)(C)C | O=S1(=O)C=CCN1 | 208.239 | 44.9235 | -1.0378 | 5 | 3 | 25 | 103.86 |
CN1CCC(N)CNN(C)S1(=O)=O | CN1CCC(N)CNN(C)S1(=O)=O | true | CC1CCC(C)C(C)(C)C(C)CC1 | O=S1(=O)NCCCCNN1 | 208.287 | 49.9079 | -1.6696 | 4 | 2 | 29 | 78.67 |
CC1=NOC(OC=C)=C(Cl)C1=NN | C=COc1onc(C)c(=NN)c1Cl | false | CCCC1CCC(C)C(CC)C1C | N=c1cconc1 | 201.613 | 46.8254 | 0.93312 | 5 | 1 | 21 | 73.64 |
CC=C(C)C(=N)N=C1SN(C)C=N1 | CC=C(C)C(=N)N=c1ncn(C)s1 | false | CCC(C)C(C)CC1CCC(C)C1 | N=c1nc[nH]s1 | 196.279 | 53.8057 | 1.32577 | 4 | 1 | 25 | 54.03 |
COC(=O)C1=C(N)CS(=O)(=O)C1C | COC(=O)C1=C(N)CS(=O)(=O)C1C | true | CCC(C)C1C(C)CC(C)(C)C1C | O=S1(=O)CC=CC1 | 205.235 | 46.4782 | -0.8109 | 5 | 1 | 24 | 86.46 |
OC(CN(C=O)C1=CSN=N1)C#C | C#CC(O)CN(C=O)c1csnn1 | false | CCC(C)CC(CC)C1CCCC1 | c1csnn1 | 197.219 | 48.1588 | -0.505 | 5 | 1 | 20 | 66.32 |
CC(N1CC1)C1=C(C)NC(C)=C1Cl | Cc1[nH]c(C)c(C(C)N2CC2)c1Cl | false | CC1CC(C)C(C(C)C2CC2)C1C | c1cc(CN2CC2)c[nH]1 | 198.697 | 55.2647 | 2.66154 | 1 | 1 | 28 | 18.8 |
CN1SC(C=C)=C2C(N)CNN=C12 | C=CC1=C2C(=NNCC2N)N(C)S1 | false | CCC1CC(C)C2CCCC(C)C12 | C1=C2CCNN=C2NS1 | 196.279 | 55.9901 | 0.2641 | 5 | 2 | 25 | 53.65 |
CC1(CC2NC=CS(=O)(=O)C12)C#N | CC1(C#N)CC2NC=CS(=O)(=O)C21 | false | CCC1(C)CC2CCCC(C)(C)C21 | O=S1(=O)C=CNC2CCC21 | 198.247 | 47.1085 | 0.14638 | 4 | 1 | 23 | 69.96 |
C=C1OC2C(=C)N(C=N)C1S2(=O)=O | C=C1OC2C(=C)N(C=N)C1S2(=O)=O | true | CCC1C(C)C2CC(C)C1C2(C)C | C=C1OC2C(=C)NC1S2(=O)=O | 200.219 | 46.4835 | 0.03367 | 4 | 1 | 21 | 70.46 |
OCCC(C=O)C=CS(=O)(=O)CO | O=CC(C=CS(=O)(=O)CO)CCO | false | CCCC(CC)CCC(C)(C)CC | 208.235 | 46.4024 | -0.9378 | 5 | 2 | 25 | 91.67 | |
CCNC1=CC(=O)C2=CC(=O)SN12 | CCNC1=CC(=O)c2cc(=O)sn21 | false | CCCC1CC(C)C2CC(C)CC12 | O=C1C=Cn2sc(=O)cc21 | 196.231 | 50.8592 | 0.514 | 5 | 1 | 21 | 51.1 |
CC=NN=CN1C=CC(Cl)=C1CN | CC=NN=Cn1ccc(Cl)c1CN | false | CCCCCC1CCC(C)C1CC | c1cc[nH]c1 | 198.657 | 55.3894 | 1.4823 | 4 | 1 | 24 | 55.67 |
CC1C(O)C1C1=C(CO)SC=C1Cl | CC1C(O)C1c1c(Cl)csc1CO | false | CCC1CCC(C)C1C1C(C)C1C | c1cc(C2CC2)cs1 | 218.705 | 53.1636 | 1.988 | 3 | 2 | 24 | 40.46 |
CCN1SC(=NO)C(CC=O)=C1O | CCn1sc(=NO)c(CC=O)c1O | false | CCCC1C(CC)CC(CC)C1C | N=c1cc[nH]s1 | 202.235 | 46.7653 | 0.3064 | 6 | 2 | 23 | 74.82 |
COC(=C)C(=N)NN1C=CSC1=N | C=C(OC)C(=N)Nn1ccsc1=N | false | CCC(C)C(C)CC1CCCC1C | N=c1[nH]ccs1 | 198.251 | 51.4001 | 0.70994 | 5 | 3 | 23 | 73.89 |
NC1=C(CC(O1)=CS(N)(=O)=O)C=O | NC1=C(C=O)CC(=CS(N)(=O)=O)O1 | false | CCC1CC(CC(C)(C)C)CC1C | C=C1CC=CO1 | 204.207 | 44.1696 | -1.0942 | 5 | 2 | 21 | 112.48 |
C=C(C1=CNC(=O)C1)C1=CC=CS1 | C=C(C1=CNC(=O)C1)c1cccs1 | false | CC1CCC(C(C)C2CCCC2)C1 | C=C(C1=CNC(=O)C1)c1cccs1 | 191.255 | 54.1957 | 2.1651 | 2 | 1 | 22 | 29.1 |
CN=C1NC(=S)N(C)C2(C)C(C)C12 | CN=C1NC(=S)N(C)C2(C)C(C)C12 | true | CCC1CC(C)C(C)C2(C)C(C)C12 | N=C1NC(=S)NC2CC12 | 197.307 | 57.9147 | 0.8592 | 2 | 1 | 28 | 27.63 |
NS(=O)(=O)N1CC=CC(=N1)C1CN1 | NS(=O)(=O)N1CC=CC(C2CN2)=N1 | false | CC(C)(C)C1CCCC(C2CC2)C1 | C1=CC(C2CN2)=NNC1 | 202.239 | 48.1789 | -1.6105 | 4 | 2 | 23 | 97.7 |
CCNCS(=O)(=O)NNCCC=C | C=CCCNNS(=O)(=O)CNCC | false | CCCCCCC(C)(C)CCCC | 207.299 | 53.4159 | -0.4465 | 4 | 3 | 30 | 70.23 | |
CCCC12CC1(O)CN(O)S2(=O)=O | CCCC12CC1(O)CN(O)S2(=O)=O | true | CCCC12CC1(C)CC(C)C2(C)C | O=S1(=O)NCC2CC21 | 207.251 | 44.6181 | -0.3053 | 4 | 2 | 26 | 77.84 |
CCC1=NSC(C=NO)=C1C1CO1 | CCc1nsc(C=NO)c1C1CO1 | false | CCCC1CCC(CC)C1C1CC1 | c1nscc1C1CO1 | 198.247 | 49.5655 | 1.5849 | 5 | 1 | 23 | 58.01 |
OCCC1=C(Cl)C(=N)N(CC=C)N1 | C=CCn1[nH]c(CCO)c(Cl)c1=N | false | CCCC1CC(CCC)C(C)C1C | N=c1cc[nH][nH]1 | 201.657 | 50.6342 | 0.66987 | 3 | 3 | 25 | 64.8 |
CC(C=C1CC2OC2S1(=O)=O)C#C | C#CC(C)C=C1CC2OC2S1(=O)=O | false | CCC(C)CC1CC2CC2C1(C)C | C=C1CC2OC2S1(=O)=O | 198.243 | 48.2778 | 0.683 | 3 | 0 | 23 | 46.67 |
C#CC#CC=CC#CC1=CC=CS1 | C#CC#CC=CC#Cc1cccs1 | false | CCCCCCCCC1CCCC1 | c1ccsc1 | 182.247 | 56.946 | 2.2924 | 1 | 0 | 19 | 0 |
OCS(=O)(=O)NCC1=CC=CC=C1 | O=S(=O)(CO)NCc1ccccc1 | false | CCC(C)(C)CCC1CCCCC1 | c1ccccc1 | 201.247 | 49.2873 | 0.0558 | 3 | 2 | 24 | 66.4 |
OC1=CN=C(CC(CC#C)C=O)S1 | C#CCC(C=O)Cc1ncc(O)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 195.243 | 50.4868 | 1.2296 | 4 | 1 | 22 | 50.19 |
CCC1(C)CC1NC(=S)NC(C)=O | CCC1(C)CC1NC(=S)NC(C)=O | true | CCC1(C)CC1CC(C)CC(C)C | C1CC1 | 200.307 | 56.3534 | 1.1856 | 2 | 2 | 29 | 41.13 |
CN1C2(C)CCC(C12C)S(O)(=O)=O | CN1C2(C)CCC(S(=O)(=O)O)C12C | false | CC1C2(C)CCC(C(C)(C)C)C12C | C1CC2NC2C1 | 205.279 | 49.1436 | 0.4994 | 3 | 1 | 28 | 57.38 |
COC1=CN(NC2=CN=NS2)C=C1 | COc1ccn(Nc2cnns2)c1 | false | CCC1CCC(CC2CCCC2)C1 | c1ccn(Nc2cnns2)c1 | 196.235 | 49.9137 | 1.2234 | 6 | 1 | 21 | 51.97 |
ON=C1NCC=CCC2=C1SC=C2 | ON=C1NCC=CCc2ccsc21 | false | CCC1CCCCCC2CCCC12 | N=C1NCC=CCc2ccsc21 | 194.259 | 53.4892 | 1.5858 | 3 | 2 | 23 | 44.62 |
CC(C)(C=O)C1=CN=C(S1)C(N)=O | CC(C)(C=O)c1cnc(C(N)=O)s1 | false | CCC(C)(C)C1CCC(C(C)C)C1 | c1cscn1 | 198.247 | 49.7219 | 0.7185 | 4 | 1 | 23 | 73.05 |
CCC(CC1=NC=C(C)S1)C(C)C | CCC(Cc1ncc(C)s1)C(C)C | false | CCC(CC1CCC(C)C1)C(C)C | c1cscn1 | 197.347 | 59.174 | 3.67622 | 2 | 0 | 32 | 12.89 |
NN1C2CCC(CCNC1=S)C=C2 | NN1C(=S)NCCC2C=CC1CC2 | false | CC1CCCC2CCC(CC2)C1C | S=C1NCCC2C=CC(CC2)N1 | 197.307 | 56.8961 | 0.7751 | 2 | 2 | 28 | 41.29 |
NC(=S)N1C=CC2=C1C=CC=CO2 | NC(=S)n1ccc2c1C=CC=CO2 | false | CC(C)C1CCC2CCCCCC21 | C1=COc2cc[nH]c2C=C1 | 192.243 | 55.4174 | 1.4991 | 3 | 1 | 21 | 40.18 |
C1CC2=C(NC3=C1SN=C3)OC=C2 | c1cc2c(o1)Nc1cnsc1CC2 | false | C1CC2CCC3CCCC3CC2C1 | c1cc2c(o1)Nc1cnsc1CC2 | 192.243 | 51.5127 | 2.5783 | 4 | 1 | 21 | 38.06 |
CC1CC(NN=C)C2=C(O1)SC=C2 | C=NNC1CC(C)Oc2sccc21 | false | CCCC1CC(C)CC2CCCC12 | c1cc2c(s1)OCCC2 | 196.275 | 54.4517 | 2.1654 | 4 | 1 | 25 | 33.62 |
CN=C1SN=C2N1C(C=O)C2(C)O | CN=c1snc2n1C(C=O)C2(C)O | false | CCC1CCC2C1C(CC)C2(C)C | N=c1snc2n1CC2 | 199.235 | 46.2628 | -0.5638 | 6 | 1 | 22 | 67.48 |
COCC1(CNC(=S)N1)C(=O)C#C | C#CC(=O)C1(COC)CNC(=S)N1 | false | CCCC1(C(C)CC)CCC(C)C1 | S=C1NCCN1 | 198.247 | 52.1834 | -0.9484 | 3 | 2 | 23 | 50.36 |
CC1OCCN(C)C(=S)NCC1=C | C=C1CNC(=S)N(C)CCOC1C | false | CC1CCCC(C)C(C)CCC1C | C=C1CNC(=S)NCCOC1 | 200.307 | 57.7847 | 0.7676 | 2 | 1 | 29 | 24.5 |
N=CNC1=C2C3=CSC=C3C2=CS1 | N=CNc1scc2c1-c1cscc1-2 | false | CCCC1CCC2C3CCCC3C12 | c1scc2c1-c1cscc1-2 | 206.295 | 59.0324 | 3.47597 | 3 | 2 | 19 | 35.88 |
OC1CNCS(=O)(=O)C(CC=C)C1 | C=CCC1CC(O)CNCS1(=O)=O | false | CCCC1CC(C)CCCC1(C)C | O=S1(=O)CCCCNC1 | 205.279 | 51.0153 | -0.3424 | 4 | 2 | 28 | 66.4 |
N=C1NCC=CN1OC1=CSN=C1 | N=C1NCC=CN1Oc1cnsc1 | false | CC1CCCCC1CC1CCCC1 | N=C1NCC=CN1Oc1cnsc1 | 196.235 | 49.4504 | 0.79057 | 4 | 2 | 21 | 61.24 |
CC12NNC3=CC(Cl)=C(C=C13)C2O | CC12NNc3cc(Cl)c(cc31)C2O | false | CC1CC2CCC3(C)C(C)C1CC23 | c1cc2c3cc1CC3NN2 | 196.637 | 50.5222 | 1.5323 | 3 | 3 | 22 | 44.29 |
O=S1(=O)CC2=NN3CC3C2C=NO1 | O=S1(=O)CC2=NN3CC3C2C=NO1 | true | CC1(C)CCCC2C(CC3CC32)C1 | O=S1(=O)CC2=NN3CC3C2C=NO1 | 201.207 | 44.7828 | -0.9978 | 6 | 0 | 20 | 71.1 |
CN1C=CC(NC2=CC=C(C)S2)=C1 | Cc1ccc(Nc2ccn(C)c2)s1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1csc(Nc2cc[nH]c2)c1 | 192.287 | 57.7517 | 3.13862 | 3 | 1 | 25 | 16.96 |
CC1C2CN3C(CC(=O)NC3=S)C12 | CC1C2CN3C(=S)NC(=O)CC3C12 | false | CC1CC(C)C2CC3C(C)C3C2C1 | O=C1CC2C3CC3CN2C(=S)N1 | 196.275 | 51.9957 | 0.3575 | 2 | 1 | 25 | 32.34 |
CC(C)C1=C2C=C(SC2=CO1)C#N | CC(C)c1occ2sc(C#N)cc12 | false | CCC1CC2CCC(C(C)C)C2C1 | c1cc2cocc2s1 | 191.255 | 52.895 | 3.48938 | 3 | 0 | 22 | 36.93 |
CN1C23CCC(C2CNC3)S1(=O)=O | CN1C23CCC(C2CNC3)S1(=O)=O | true | CC1C(C)(C)C2CCC13CCCC23 | O=S1(=O)NC23CCC1C2CNC3 | 202.279 | 48.7955 | -0.6178 | 3 | 1 | 27 | 49.41 |
O=CC(C1COS(=O)(=O)C1)N1CC1 | O=CC(C1COS(=O)(=O)C1)N1CC1 | true | CCC(C1CC1)C1CCC(C)(C)C1 | O=S1(=O)CC(CN2CC2)CO1 | 205.235 | 44.6538 | -1.1543 | 5 | 0 | 24 | 63.45 |
NCC1NCC11C=CC2=C1SC=N2 | NCC1NCC12C=Cc1ncsc12 | false | CCC1CCC12CCC1CCCC12 | C1=CC2(CNC2)c2scnc21 | 193.275 | 53.6711 | 0.3382 | 4 | 2 | 24 | 50.94 |
CCC1=C(C)SC2=C1CC(C)=CC2 | CCc1c(C)sc2c1CC(C)=CC2 | false | CCC1C(C)CC2CCC(C)CC21 | C1=CCc2sccc2C1 | 192.327 | 59.599 | 3.66382 | 1 | 0 | 29 | 0 |
CC1(C)C2(CC2)C(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)C(C)(C)C12CC2 | false | CC1CCC(C)(C)C(C)(C)C12CC2 | C=C1CNS(=O)(=O)CC12CC2 | 201.291 | 51.8085 | 1.0344 | 2 | 1 | 28 | 46.17 |
CC(C)NN=CC(N)=CS(O)(=O)=O | CC(C)NN=CC(N)=CS(=O)(=O)O | false | CC(C)CCCC(C)CC(C)(C)C | 207.255 | 50.5827 | -0.3419 | 5 | 3 | 26 | 104.78 | |
ON1C2CCC3(CC=CN3C1=S)C2 | ON1C(=S)N2C=CCC23CCC1C3 | false | CC1C2CCC3(CCCC3C1C)C2 | S=C1NC2CCC3(CC=CN13)C2 | 196.275 | 52.1895 | 1.4868 | 2 | 1 | 25 | 26.71 |
CC1=CCCS(=O)(=O)CNNC1=O | CC1=CCCS(=O)(=O)CNNC1=O | true | CC1CCCC(C)(C)CCCC1C | O=C1C=CCCS(=O)(=O)CNN1 | 204.251 | 48.3062 | -0.6705 | 4 | 2 | 25 | 75.27 |
O=C1CNC2C(CC3=CSC=C23)=C1 | O=C1C=C2Cc3cscc3C2NC1 | false | CC1CCC2C(C1)CC1CCCC12 | O=C1C=C2Cc3cscc3C2NC1 | 191.255 | 51.8567 | 1.444 | 3 | 1 | 22 | 29.1 |
CC1(C)OC(=O)C2=C1SC(C=C)=C2 | C=Cc1cc2c(s1)C(C)(C)OC2=O | false | CCC1CC2C(C)CC(C)(C)C2C1 | O=C1OCc2sccc21 | 194.255 | 52.8515 | 2.7966 | 3 | 0 | 23 | 26.3 |
NCC1=C(OC2OCC=C2)SN=C1 | NCc1cnsc1OC1C=CCO1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(Oc2ccns2)OC1 | 198.247 | 49.5134 | 0.8931 | 5 | 1 | 23 | 57.37 |
CC(N1CCNC1=S)C(=O)CC#C | C#CCC(=O)C(C)N1CCNC1=S | false | CCCC(C)C(C)C1CCCC1C | S=C1NCCN1 | 196.275 | 55.2257 | 0.1574 | 2 | 1 | 25 | 32.34 |
CCC(C=O)=CN1N=NSC1=NC | CCC(C=O)=Cn1nnsc1=NC | false | CCC(CC)CC1CCCC1CC | N=c1[nH]nns1 | 198.251 | 50.014 | 0.3199 | 6 | 0 | 23 | 60.14 |
CNC(C)C1OCC2=C1C=C(O)S2 | CNC(C)C1OCc2sc(O)cc21 | false | CCC(C)C1CCC2CC(C)CC21 | c1cc2c(s1)COC2 | 199.275 | 52.0355 | 1.6329 | 4 | 2 | 26 | 41.49 |
CON1C=CC(O)CCN(C)C1=S | CON1C=CC(O)CCN(C)C1=S | true | CCC1CCC(C)CCC(C)C1C | S=C1NC=CCCCN1 | 202.279 | 53.8398 | 0.3448 | 3 | 1 | 27 | 35.94 |
NCC(=NO)C1=C(CO)SC=C1N | NCC(=NO)c1c(N)csc1CO | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 201.251 | 52.0321 | -0.0404 | 6 | 4 | 24 | 104.86 |
CC1=COCC=CC(C=C)S1(=O)=O | C=CC1C=CCOC=C(C)S1(=O)=O | false | CCC1CCCCCC(C)C1(C)C | O=S1(=O)C=COCC=CC1 | 200.259 | 51.7538 | 1.4035 | 3 | 0 | 25 | 43.37 |
OC1CC1C1=CN2SC(=O)NC2=N1 | O=c1[nH]c2nc(C3CC3O)cn2s1 | false | CC1CC2CC(C3CC3C)CC2C1 | O=c1[nH]c2nc(C3CC3)cn2s1 | 197.219 | 47.0545 | -0.0677 | 5 | 2 | 20 | 70.39 |
ON1C(C(=C)C#C)S(=O)(=O)CC1=O | C#CC(=C)C1N(O)C(=O)CS1(=O)=O | false | CCC(C)C1C(C)C(C)CC1(C)C | O=C1CS(=O)(=O)CN1 | 201.203 | 44.1803 | -0.8519 | 4 | 1 | 20 | 74.68 |
CN(C)C(CO)CC=CS(N)(=O)=O | CN(C)C(CO)CC=CS(N)(=O)=O | true | CCC(CCCC(C)(C)C)C(C)C | 208.283 | 51.425 | -0.8988 | 4 | 2 | 29 | 83.63 | |
COC12CCCC11CCS(=O)(=O)C21 | COC12CCCC13CCS(=O)(=O)C32 | false | CCC12CCCC13CCC(C)(C)C23 | O=S1(=O)CCC23CCCC2C31 | 202.275 | 48.2158 | 0.7426 | 3 | 0 | 27 | 43.37 |
CNC1=CC=C(S1)N1OC=NN=C1 | CNc1ccc(N2C=NN=CO2)s1 | false | CCC1CCC(C2CCCCC2)C1 | C1=NN=CN(c2cccs2)O1 | 196.235 | 54.4137 | 1.513 | 6 | 1 | 21 | 49.22 |
CN1C(C(O)C=CS1(=O)=O)C(N)=O | CN1C(C(N)=O)C(O)C=CS1(=O)=O | false | CC(C)C1C(C)CCC(C)(C)C1C | O=S1(=O)C=CCCN1 | 206.223 | 44.812 | -2.0099 | 4 | 2 | 23 | 100.7 |
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