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)C(=O)NC1=C(O)C=C(O)S1 | CN(C)C(=O)Nc1sc(O)cc1O | false | CC1CC(C)C(CC(C)C(C)C)C1 | c1ccsc1 | 202.235 | 50.3543 | 1.2528 | 4 | 3 | 23 | 72.8 |
COCC1CON2N=C(C)C(Cl)=C12 | COCC1COn2nc(C)c(Cl)c21 | false | CCCC1CCC2CC(C)C(C)C12 | c1cc2n(n1)OCC2 | 202.641 | 48.038 | 1.01712 | 4 | 0 | 24 | 36.28 |
CC(C)C1NC2=C(C=C1)C(O)=CS2 | CC(C)C1C=Cc2c(O)csc2N1 | false | CC(C)C1CCC2C(C)CCC2C1 | C1=Cc2ccsc2NC1 | 195.287 | 57.2665 | 2.917 | 3 | 2 | 26 | 32.26 |
C1NNC2=CC3=CSN=C3NOC12 | C1=C2NNCC2ONc2nscc21 | false | C1CC2CCC3CCCC3CC2C1 | C1=C2NNCC2ONc2nscc21 | 196.235 | 49.7251 | 0.3175 | 6 | 3 | 21 | 58.21 |
CC1=C(NCCON=C)SC(=O)N1 | C=NOCCNc1sc(=O)[nH]c1C | false | CCCCCCC1CC(C)CC1C | O=c1[nH]ccs1 | 201.251 | 53.6674 | 0.78892 | 5 | 2 | 24 | 66.48 |
NC1CC(CC2=C1N=CS2)NN=C | C=NNC1Cc2scnc2C(N)C1 | false | CCCC1CC(C)C2CCCC2C1 | c1nc2c(s1)CCCC2 | 196.279 | 53.8361 | 0.6629 | 5 | 2 | 25 | 63.3 |
CC1C2C(CC2=O)C2=NSC(=O)N12 | CC1C2C(=O)CC2c2nsc(=O)n21 | false | CC1CCC2C3CC(C)C3C(C)C12 | O=C1CC2c3nsc(=O)n3CC12 | 196.231 | 46.94 | 0.552 | 5 | 0 | 21 | 51.96 |
ClC1=C(NN=C1)C(C#C)C#CC=C | C#CC(C#CC=C)c1[nH]ncc1Cl | false | CCCCC(CC)C1CCCC1C | c1cn[nH]c1 | 190.633 | 53.1447 | 1.9693 | 1 | 1 | 20 | 28.68 |
O=S1(=O)OC2CC11ON=CC1CC2 | O=S1(=O)OC2CCC3C=NOC31C2 | false | CC1(C)CC2CCC3CCCC31C2 | O=S1(=O)OC2CCC3C=NOC31C2 | 203.219 | 43.4418 | 0.2274 | 5 | 0 | 22 | 64.96 |
CC(=O)ON(C=N)C1=C(C)SN=C1 | CC(=O)ON(C=N)c1cnsc1C | false | CCC(CC(C)C)C1CCCC1C | c1cnsc1 | 199.235 | 49.8797 | 1.34309 | 5 | 1 | 22 | 66.28 |
CC(NC(=N)CO)C1=CC(=N)SN1 | CC(NC(=N)CO)c1cc(=N)s[nH]1 | false | CCC(C)CC(C)C1CCC(C)C1 | N=c1cc[nH]s1 | 200.267 | 50.8876 | 0.17584 | 4 | 5 | 25 | 95.75 |
CN1CC(NCC=C)=CS(=O)(=O)C1 | C=CCNC1=CS(=O)(=O)CN(C)C1 | false | CCCCC1CC(C)CC(C)(C)C1 | O=S1(=O)C=CCNC1 | 202.279 | 52.6995 | -0.0789 | 4 | 1 | 27 | 49.41 |
O=C1COC2=C(N=CS2)C1C1CO1 | O=C1COc2scnc2C1C1CO1 | false | CC1CCC2CCCC2C1C1CC1 | O=C1COc2scnc2C1C1CO1 | 197.215 | 45.097 | 0.587 | 5 | 0 | 20 | 51.72 |
CC1C#CCOCCN(N)S1(=O)=O | CC1C#CCOCCN(N)S1(=O)=O | true | CC1CCCCCCC(C)C1(C)C | O=S1(=O)CC#CCOCCN1 | 204.251 | 47.8702 | -1.086 | 4 | 1 | 25 | 72.63 |
NCC(=C)C=CC1=CCNC(=S)N1 | C=C(C=CC1=CCNC(=S)N1)CN | false | CCC(C)CCC1CCCC(C)C1 | S=C1NC=CCN1 | 195.291 | 59.1538 | 0.4191 | 2 | 3 | 26 | 50.08 |
CC(=O)N1C2=COCC2NNC1=S | CC(=O)N1C(=S)NNC2COC=C21 | false | CC(C)C1C(C)CCC2CCCC21 | S=C1NNC2COC=C2N1 | 199.235 | 49.2124 | -0.5322 | 4 | 2 | 22 | 53.6 |
O=C1CCS(=O)(=O)CC2=C1SN=N2 | O=C1CCS(=O)(=O)Cc2nnsc21 | false | CC1CCC(C)(C)CC2CCCC12 | O=C1CCS(=O)(=O)Cc2nnsc21 | 218.259 | 46.3473 | 0.0393 | 6 | 0 | 19 | 76.99 |
ClC1=CC=C2C(CNC2=C1Cl)C=C | C=CC1CNc2c1ccc(Cl)c2Cl | false | CCC1CCC2C(C)C(C)CCC12 | c1ccc2c(c1)CCN2 | 214.095 | 57.8897 | 3.6885 | 1 | 1 | 22 | 12.03 |
CC1C(OS1(=O)=O)C#CC1CCN1 | CC1C(C#CC2CCN2)OS1(=O)=O | false | CC1C(CCC2CCC2)CC1(C)C | O=S1(=O)CC(C#CC2CCN2)O1 | 201.247 | 47.4385 | -0.5312 | 4 | 1 | 24 | 55.4 |
CN1C2CC3OC2C(NC1=S)C3N | CN1C(=S)NC2C(N)C3CC1C2O3 | false | CC1CC2C(C)C3CC(C1C)C2C3 | S=C1NC2CC3CC(N1)C2O3 | 199.279 | 52.3261 | -0.9581 | 3 | 2 | 26 | 50.52 |
NC1=CN=C(N)C(=N)C(Cl)=C1C=C | C=Cc1c(N)cnc(N)c(=N)c1Cl | false | CCC1C(C)CCC(C)C(C)C1C | N=c1ccccnc1 | 196.641 | 54.0175 | 1.02187 | 4 | 3 | 22 | 88.78 |
COC12CNC1(C)S(=O)(=O)NC2=O | COC12CNC1(C)S(=O)(=O)NC2=O | true | CCC12CCC1(C)C(C)(C)CC2C | O=C1NS(=O)(=O)C2NCC12 | 206.223 | 43.2102 | -1.8494 | 5 | 2 | 23 | 84.5 |
CNS(=O)(=O)C(C)C1=CC(N)=CN1 | CNS(=O)(=O)C(C)c1cc(N)c[nH]1 | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1cc[nH]c1 | 203.267 | 51.5996 | 0.2071 | 3 | 3 | 26 | 87.98 |
CC12CN1N=C1SN=CN1C(=C)C2 | C=C1CC2(C)CN2N=C2SN=CN12 | false | CC1CC2(C)CC2CC2CCCC12 | C=C1CC2CN2N=C2SN=CN12 | 194.263 | 54.225 | 1.2412 | 5 | 0 | 23 | 30.97 |
OCC1=C(NCCOC=C)SC=C1 | C=COCCNc1sccc1CO | false | CCCCCCC1CCCC1CC | c1ccsc1 | 199.275 | 54.8805 | 1.8124 | 4 | 2 | 26 | 41.49 |
CC1C=CN=C2NC(=S)NCC2=C1 | CC1C=CN=C2NC(=S)NCC2=C1 | true | CC1CCC2CC(C)CCCC2C1 | S=C1NCC2=CCC=CN=C2N1 | 193.275 | 57.5584 | 0.9524 | 2 | 2 | 24 | 36.42 |
OC1C2OC2C(=O)C(=C)CS1(=O)=O | C=C1CS(=O)(=O)C(O)C2OC2C1=O | false | CC1CC(C)(C)C(C)C2CC2C1C | C=C1CS(=O)(=O)CC2OC2C1=O | 204.203 | 42.6016 | -1.3741 | 5 | 1 | 21 | 83.97 |
CNC1=NOC(=C1)C1=CNC(=O)S1 | CNc1cc(-c2c[nH]c(=O)s2)on1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]cc(-c2ccno2)s1 | 197.219 | 49.9834 | 1.1331 | 5 | 2 | 20 | 70.92 |
CN=C1N=CC2=C1C(=N)S(=O)(=O)N2 | CN=C1N=CC2=C1C(=N)S(=O)(=O)N2 | true | CCC1CCC2CC(C)(C)C(C)C12 | N=C1N=CC2=C1C(=N)S(=O)(=O)N2 | 198.207 | 48.6592 | -0.73653 | 4 | 2 | 19 | 94.74 |
CCNNC(=S)N(O)C1=CC=CN1 | CCNNC(=S)N(O)c1ccc[nH]1 | false | CCCCC(C)C(C)C1CCCC1 | c1cc[nH]c1 | 200.267 | 54.4686 | 0.6093 | 3 | 4 | 25 | 63.32 |
CNN(C=O)C(=S)N1CC(C)CO1 | CNN(C=O)C(=S)N1CC(C)CO1 | true | CCC(CC)C(C)C1CCC(C)C1 | C1CNOC1 | 203.267 | 51.3827 | -0.2526 | 4 | 1 | 26 | 44.81 |
CC(C)(CC=C)NCC1=NC=NS1 | C=CCC(C)(C)NCc1ncns1 | false | CCCC(C)(C)CCC1CCCC1 | c1ncsn1 | 197.307 | 55.6417 | 1.9824 | 4 | 1 | 28 | 37.81 |
CC=NN=C1OC=C(S1)C(C)C#C | C#CC(C)c1coc(=NN=CC)s1 | false | CCCCC1CCC(C(C)CC)C1 | N=c1occs1 | 194.259 | 53.562 | 1.9842 | 4 | 0 | 23 | 37.86 |
CNC(C(C)=CC)S(=O)(=O)N1CC1 | CC=C(C)C(NC)S(=O)(=O)N1CC1 | false | CCC(C)C(CC)C(C)(C)C1CC1 | C1CN1 | 204.295 | 52.7715 | 0.1435 | 3 | 1 | 29 | 49.18 |
CC(C)CC1=NC2=C(S1)N=C(C)S2 | Cc1nc2sc(CC(C)C)nc2s1 | false | CC(C)CC1CC2CC(C)CC2C1 | c1nc2scnc2s1 | 212.343 | 58.571 | 3.25972 | 4 | 0 | 25 | 25.78 |
N=CNN1C(=O)C2=CSC(C#N)=C12 | N#Cc1scc2c1N(NC=N)C2=O | false | CCCC1C(C)C2CCC(CC)C12 | O=C1Nc2cscc21 | 192.203 | 47.7629 | 0.69165 | 4 | 2 | 17 | 79.98 |
CN=C(N)C1(CNS1(=O)=O)C(C)O | CN=C(N)C1(C(C)O)CNS1(=O)=O | false | CCC(C)C1(C(C)C)CCC1(C)C | O=S1(=O)CCN1 | 207.255 | 48.8807 | -1.974 | 4 | 3 | 26 | 104.78 |
C=CC1C2NS(=O)(=O)C1OCC2=C | C=CC1C2NS(=O)(=O)C1OCC2=C | true | CCC1C2CC(C)(C)C1CCC2C | C=C1COC2CC1NS2(=O)=O | 201.247 | 48.4105 | 0.0027 | 3 | 1 | 24 | 55.4 |
CCC1=NN2SC(C#C)=C(N)C2=N1 | C#Cc1sn2nc(CC)nc2c1N | false | CCC1CC2CC(CC)C(C)C2C1 | c1nc2ccsn2n1 | 192.247 | 52.5894 | 0.9167 | 5 | 1 | 21 | 56.21 |
CC1(O)C2C1S(=O)(=O)C1(C)CCC21 | CC1(O)C2C3CCC3(C)S(=O)(=O)C21 | false | CC1(C)C2C1C(C)(C)C1(C)CCC21 | O=S1(=O)C2CCC2C2CC21 | 202.275 | 47.9506 | 0.3329 | 3 | 1 | 27 | 54.37 |
COCC1CC1(CS(O)(=O)=O)C=O | COCC1CC1(C=O)CS(=O)(=O)O | false | CCCC1CC1(CC)CC(C)(C)C | C1CC1 | 208.235 | 44.8956 | -0.2742 | 4 | 1 | 25 | 80.67 |
CC12OCC1(C)S(=O)(=O)C1COC21 | CC12OCC1(C)S(=O)(=O)C1COC12 | false | CC1(C)C2CCC2C2(C)CCC12C | O=S1(=O)C2COC2C2OCC21 | 204.247 | 45.2098 | -0.2702 | 4 | 0 | 25 | 52.6 |
CC1CCOC2=CSC(COC1)=N2 | CC1CCOc2csc(n2)COC1 | false | CC1CCCC2CCC(CCC1)C2 | c1sc2nc1OCCCCOC2 | 199.275 | 51.046 | 2.0783 | 4 | 0 | 26 | 31.35 |
CC1=C(C)C=C(S1)C1=NCC2CN12 | Cc1cc(C2=NCC3CN23)sc1C | false | CC1CC(C2CCC3CC32)CC1C | c1csc(C2=NCC3CN23)c1 | 192.287 | 55.691 | 1.80934 | 3 | 0 | 25 | 15.37 |
NC(=N)C1C2CCC3=NSC=C3N12 | N=C(N)C1C2CCc3nscc3N21 | false | CC(C)C1C2CCC3CCCC3C21 | c1snc2c1N1CC1CC2 | 194.263 | 52.4041 | 0.58247 | 4 | 2 | 23 | 65.77 |
C=CN1C=C(SC1=NCC#C)C=C | C#CCN=c1sc(C=C)cn1C=C | false | CCCCC1CC(CC)CC1CC | N=c1[nH]ccs1 | 190.271 | 58.05 | 1.827 | 3 | 0 | 23 | 17.29 |
CS(=O)(=O)C=CC=NN1CC1C=O | CS(=O)(=O)C=CC=NN1CC1C=O | true | CCC1CC1CCCCC(C)(C)C | C1CN1 | 202.235 | 49.0338 | -0.5864 | 5 | 0 | 23 | 66.58 |
CNC1CC1(CS(=O)(=O)OC)C=O | CNC1CC1(C=O)CS(=O)(=O)OC | false | CCC1CC1(CC)CC(C)(C)CC | C1CC1 | 207.251 | 46.7575 | -0.8604 | 5 | 1 | 26 | 72.47 |
OC1=CC=C2C3NC(CN12)S3(=O)=O | O=S1(=O)C2Cn3c(O)ccc3C1N2 | false | CC1CCC2C1CC1CC2C1(C)C | O=S1(=O)C2Cn3cccc3C1N2 | 200.219 | 44.6813 | -0.45 | 5 | 2 | 21 | 71.33 |
COC1C2N=C3SC=C(O)N3C12C | COC1C2N=C3SC=C(O)N3C21C | false | CCC1C2CC3CCC(C)C3C12C | C1=CN2C(=NC3CC32)S1 | 198.247 | 50.5668 | 0.9176 | 5 | 1 | 23 | 45.06 |
CC(=O)C(=COC=C)S(=O)(=O)C#N | C=COC=C(C(C)=O)S(=O)(=O)C#N | false | CCCCC(C(C)C)C(C)(C)CC | 201.203 | 44.5788 | 0.47278 | 5 | 0 | 20 | 84.23 | |
C=CC1(OC=NO1)C1=CSC(=O)N1 | C=CC1(c2csc(=O)[nH]2)OC=NO1 | false | CCC1(C2CCC(C)C2)CCCC1 | O=c1[nH]c(C2OC=NO2)cs1 | 198.203 | 47.4767 | 0.7653 | 5 | 1 | 19 | 63.68 |
OCC(O)CC1=CN(C=N)C(=N)S1 | N=Cn1cc(CC(O)CO)sc1=N | false | CCC(C)CC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 201.251 | 49.142 | -0.62006 | 6 | 4 | 24 | 93.09 |
CC(CO)=C(C#N)C1=C(C)SC=C1 | CC(CO)=C(C#N)c1ccsc1C | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 193.271 | 54.3488 | 2.3459 | 3 | 1 | 24 | 44.02 |
CC(=O)C1=NOCC2=CSC(=O)N12 | CC(=O)C1=NOCc2csc(=O)n21 | false | CC(C)C1CCCC2CCC(C)C21 | O=c1scc2n1C=NOC2 | 198.203 | 46.882 | 0.1906 | 6 | 0 | 19 | 60.66 |
CC12CC(C1)C1(COS1(=O)=O)C2O | CC12CC(C1)C1(COS1(=O)=O)C2O | true | CC1C2(C)CC(C2)C12CCC2(C)C | O=S1(=O)OCC12CC1CC2C1 | 204.247 | 44.4406 | -0.124 | 4 | 1 | 25 | 63.6 |
NC1=C2SC(CC=C)=NC2=C(O)O1 | C=CCc1nc2c(O)oc(N)c2s1 | false | CCCC1CC2C(C)CC(C)C2C1 | c1nc2cocc2s1 | 196.231 | 51.8642 | 1.9056 | 5 | 2 | 21 | 72.28 |
CC1CN(C)CC(C)C2=C1SN=C2 | CC1CN(C)CC(C)c2sncc21 | false | CC1CC(C)C2CCCC2C(C)C1 | c1nsc2c1CCNCC2 | 196.319 | 56.441 | 2.2955 | 3 | 0 | 29 | 16.13 |
NN=C1C2=CCOC2C2=CSC=C12 | NN=C1C2=CCOC2c2cscc21 | false | CCC1C2CCCC2C2CCCC12 | N=C1C2=CCOC2c2cscc21 | 192.243 | 51.8194 | 1.4222 | 4 | 1 | 21 | 47.61 |
COS(=O)(=O)C1=C2CNCC2C=C1 | COS(=O)(=O)C1=C2CNCC2C=C1 | true | CCC(C)(C)C1CCC2CCCC21 | C1=CC2CNCC2=C1 | 201.247 | 48.4545 | 0.0059 | 4 | 1 | 24 | 55.4 |
CC1=CSC=C1C(NC1CC1)C#N | Cc1cscc1C(C#N)NC1CC1 | false | CCC(CC1CC1)C1CCCC1C | c1cc(CNC2CC2)cs1 | 192.287 | 53.5677 | 2.3732 | 3 | 1 | 25 | 35.82 |
CC(O)CC1OC(C)C(C)S1(=O)=O | CC(O)CC1OC(C)C(C)S1(=O)=O | true | CC(C)CC1CC(C)C(C)C1(C)C | O=S1(=O)CCOC1 | 208.279 | 49.0146 | 0.3054 | 4 | 1 | 29 | 63.6 |
O=S1(=O)CC2C(C1)N2C=NCC#N | N#CCN=CN1C2CS(=O)(=O)CC21 | false | CCCCCC1C2CC(C)(C)CC12 | O=S1(=O)CC2NC2C1 | 199.235 | 47.0408 | -0.98052 | 4 | 0 | 22 | 73.3 |
OC1(CC2CC2C2=NSN=C12)C#C | C#CC1(O)CC2CC2c2nsnc21 | false | CCC1(C)CC2CC2C2CCCC21 | C1CC2CC2c2nsnc21 | 192.243 | 48.1038 | 0.8661 | 4 | 1 | 21 | 46.01 |
CN1C2CS(=O)(=O)CC1(C=C)C=C2 | C=CC12C=CC(CS(=O)(=O)C1)N2C | false | CCC12CCC(CC(C)(C)C1)C2C | O=S1(=O)CC2C=CC(C1)N2 | 199.275 | 52.2728 | 0.2098 | 3 | 0 | 26 | 37.38 |
CC1=COCC1N(NC=N)C(N)=S | CC1=COCC1N(NC=N)C(N)=S | true | CCCC(C(C)C)C1CCCC1C | C1=COCC1 | 200.267 | 54.0408 | -0.05373 | 3 | 3 | 25 | 74.37 |
CC1CN1C(=N)C(=O)S(=O)(=O)C=O | CC1CN1C(=N)C(=O)S(=O)(=O)C=O | true | CCC(C)(C)C(C)C(C)C1CC1C | C1CN1 | 204.207 | 44.572 | -1.20063 | 5 | 1 | 21 | 95.14 |
CC1NCC1N1SC(C)=C(Cl)C1=N | Cc1sn(C2CNC2C)c(=N)c1Cl | false | CC1CC(C2CCC2C)C(C)C1C | N=c1ccsn1C1CNC1 | 217.725 | 54.4124 | 1.52369 | 4 | 2 | 25 | 40.81 |
COC=CCNCCC1=CC=NS1 | COC=CCNCCc1ccns1 | false | CCCCCCCCC1CCCC1 | c1cnsc1 | 198.291 | 54.8367 | 1.4353 | 4 | 1 | 27 | 34.15 |
CCNN(CCC1=CN=CS1)C=O | CCNN(C=O)CCc1cncs1 | false | CCCC(CC)CCC1CCCC1 | c1cscn1 | 199.279 | 52.2647 | 0.6685 | 4 | 1 | 26 | 45.23 |
CC1(CC#C)CS(=O)(=O)NCCO1 | C#CCC1(C)CS(=O)(=O)NCCO1 | false | CCCC1(C)CCCCC(C)(C)C1 | O=S1(=O)CCOCCN1 | 203.263 | 49.5965 | -0.282 | 3 | 1 | 26 | 55.4 |
CNC1CC2=CSC=C2C1ON=C | C=NOC1c2cscc2CC1NC | false | CCCC1C(CC)CC2CCCC21 | c1scc2c1CCC2 | 196.275 | 54.2457 | 1.5655 | 4 | 1 | 25 | 33.62 |
CC(C)(C(=C)C#C)C1=CNSC1=N | C#CC(=C)C(C)(C)c1c[nH]sc1=N | false | CCC(C)C(C)(C)C1CCCC1C | N=c1cc[nH]s1 | 192.287 | 55.5234 | 2.02267 | 2 | 2 | 25 | 39.64 |
COC1=C(Cl)C(=CO1)C1NCC=C1 | COc1occ(C2C=CCN2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | C1=CC(c2ccoc2)NC1 | 199.637 | 50.1537 | 2.1421 | 3 | 1 | 23 | 34.4 |
CC(=O)OCC(=CNC(N)=S)C#N | CC(=O)OCC(C#N)=CNC(N)=S | false | CCC(CCC(C)C)CCC(C)C | 199.235 | 50.2501 | -0.20982 | 4 | 2 | 22 | 88.14 | |
CS(=O)(=O)N(C=C)C(=C)OCC#C | C#CCOC(=C)N(C=C)S(C)(=O)=O | false | CCCCC(C)C(CC)C(C)(C)C | 201.247 | 50.8048 | 0.5125 | 3 | 0 | 24 | 46.61 | |
CS(=O)(=O)C1(O)CC=COCC=C1 | CS(=O)(=O)C1(O)C=CCOC=CC1 | false | CC(C)(C)C1(C)CCCCCCC1 | C1=CCOC=CCC1 | 204.247 | 48.6426 | 0.2098 | 4 | 1 | 25 | 63.6 |
CN1N2SC=CC2=NN2CC2C1=O | CN1C(=O)C2CN2N=C2C=CSN21 | false | CC1C(C)C2CC2CC2CCCC21 | O=C1NN2SC=CC2=NN2CC12 | 196.235 | 49.269 | -0.1514 | 5 | 0 | 21 | 38.92 |
CC1COCS(=O)(=O)C2(C)CC2C1 | CC1COCS(=O)(=O)C2(C)CC2C1 | true | CC1CCCC(C)(C)C2(C)CC2C1 | O=S1(=O)COCCCC2CC21 | 204.291 | 50.0318 | 1.1937 | 3 | 0 | 29 | 43.37 |
CCN1CCOCC(=N1)S(N)(=O)=O | CCN1CCOCC(S(N)(=O)=O)=N1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=NNCCOC1 | 207.255 | 48.6082 | -1.0595 | 5 | 1 | 26 | 84.99 |
C=C1CC2=C(SN=C2)C(=O)CC=C1 | C=C1C=CCC(=O)c2sncc2C1 | false | CC1CCCC(C)C2CCCC2C1 | C=C1C=CCC(=O)c2sncc2C1 | 191.255 | 53.0455 | 2.3844 | 3 | 0 | 22 | 29.96 |
CC(C)(N)C1C2NS(=O)(=O)COC12 | CC(C)(N)C1C2NS(=O)(=O)COC21 | false | CC1(C)CCC2C(C1)C2C(C)(C)C | O=S1(=O)COC2CC2N1 | 206.267 | 47.3399 | -1.0022 | 4 | 2 | 27 | 81.42 |
COC1=CSN(C2CNC2C)C1=O | COc1csn(C2CNC2C)c1=O | false | CCC1CCC(C2CCC2C)C1C | O=c1ccsn1C1CNC1 | 200.263 | 51.6327 | 0.4512 | 5 | 1 | 25 | 43.26 |
O=S1(=O)CNC(C1)C1C=CC2OC12 | O=S1(=O)CNC(C2C=CC3OC32)C1 | false | CC1(C)CCC(C2CCC3CC32)C1 | O=S1(=O)CNC(C2C=CC3OC32)C1 | 201.247 | 46.8685 | -0.7161 | 4 | 1 | 24 | 58.7 |
CC1(C)C(N)C2NC3=C(N=NS3)C12 | CC1(C)C(N)C2Nc3snnc3C21 | false | CC1C2CC3CCCC3C2C1(C)C | C1CC2c3nnsc3NC12 | 196.279 | 51.8171 | 0.7829 | 5 | 2 | 25 | 63.83 |
O=C1OCCS(=O)(=O)C2CC=CC12 | O=C1OCCS(=O)(=O)C2CC=CC12 | true | CC1CCCC(C)(C)C2CCCC12 | O=C1OCCS(=O)(=O)C2CC=CC12 | 202.231 | 45.7808 | -0.0973 | 4 | 0 | 23 | 60.44 |
CCN1C(N)=CC(Cl)=C1NC(N)=S | CCn1c(N)cc(Cl)c1NC(N)=S | false | CCC1C(C)CC(C)C1CC(C)C | c1cc[nH]c1 | 218.713 | 59.9365 | 1.3991 | 3 | 3 | 24 | 69 |
CCC(N)S(=O)(=O)N(NC)C(C)=C | C=C(C)N(NC)S(=O)(=O)C(N)CC | false | CCC(C)C(C)(C)C(CC)C(C)C | 207.299 | 52.8989 | -0.019 | 4 | 2 | 30 | 75.43 | |
O=S1(=O)NNCC(OC2CNC2)=C1 | O=S1(=O)C=C(OC2CNC2)CNN1 | false | CC1(C)CCCC(CC2CCC2)C1 | O=S1(=O)C=C(OC2CNC2)CNN1 | 205.239 | 45.8839 | -1.7462 | 5 | 3 | 24 | 79.46 |
CCC(=O)NCC1=C(Cl)C(C)=NO1 | CCC(=O)NCc1onc(C)c1Cl | false | CCC(C)CCC1CCC(C)C1C | c1cnoc1 | 202.641 | 48.3877 | 1.66262 | 3 | 1 | 24 | 55.13 |
OCC1CNCS(=O)(=O)C(CO)=C1 | O=S1(=O)CNCC(CO)C=C1CO | false | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)C=CCCNC1 | 207.251 | 47.5341 | -1.5534 | 5 | 3 | 26 | 86.63 |
CC(N)C1(CC1)NS(=O)(=O)CC#C | C#CCS(=O)(=O)NC1(C(C)N)CC1 | false | CCCC(C)(C)CC1(C(C)C)CC1 | C1CC1 | 202.279 | 51.3699 | -0.5812 | 3 | 2 | 27 | 72.19 |
CN1C23CC2(C)COC3=CS1(=O)=O | CN1C23CC2(C)COC3=CS1(=O)=O | true | CC1C(C)(C)CC2CCC3(C)CC213 | O=S1(=O)C=C2OCC3CC23N1 | 201.247 | 46.1728 | 0.282 | 3 | 0 | 24 | 46.61 |
CS(=O)(=O)C1COC(=O)OC2CC12 | CS(=O)(=O)C1COC(=O)OC2CC21 | false | CC1CCC(C(C)(C)C)C2CC2C1 | O=C1OCCC2CC2O1 | 206.219 | 42.9598 | -0.0451 | 5 | 0 | 23 | 69.67 |
ONS(=O)(=O)C1N=CNC2C(O)C12 | O=S(=O)(NO)C1N=CNC2C(O)C21 | false | CCC(C)(C)C1CCCC2C(C)C21 | C1=NCC2CC2N1 | 207.211 | 42.5425 | -2.3881 | 6 | 4 | 22 | 111.02 |
CC1CS(=O)(=O)C=CC1=CC1CO1 | CC1CS(=O)(=O)C=CC1=CC1CO1 | true | CC1CC(C)(C)CCC1CC1CC1 | O=S1(=O)C=CC(=CC2CO2)CC1 | 200.259 | 49.9138 | 0.8898 | 3 | 0 | 25 | 46.67 |
CC=C(CC=NN)C1=CC(Cl)=CN1 | CC=C(CC=NN)c1cc(Cl)c[nH]1 | false | CCCCC(CC)C1CCC(C)C1 | c1cc[nH]c1 | 197.669 | 56.7501 | 2.406 | 2 | 2 | 25 | 54.17 |
CCC1(C)OC(CNS1(=O)=O)OC | CCC1(C)OC(OC)CNS1(=O)=O | false | CCC1CCC(C)(C)C(C)(CC)C1 | O=S1(=O)COCCN1 | 209.267 | 47.5005 | 0.0347 | 4 | 1 | 28 | 64.63 |
CC1=CC(OC(=O)C=CC#C)=CS1 | C#CC=CC(=O)Oc1csc(C)c1 | false | CCCCC(C)CC1CCC(C)C1 | c1ccsc1 | 192.239 | 52.664 | 2.15132 | 3 | 0 | 21 | 26.3 |
CC(C)C12C(C)C(OS1(=O)=O)C2O | CC(C)C12C(C)C(OS1(=O)=O)C2O | true | CC(C)C12C(C)C(CC1(C)C)C2C | O=S1(=O)OC2CC1C2 | 206.263 | 46.5326 | 0.1204 | 4 | 1 | 27 | 63.6 |
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