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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC(C=C)C1=NC=C(O)S1 | C=CC(O)c1ncc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 38.9356 | 1.0681 | 4 | 2 | 17 | 53.35 |
ClC1=CN2N=CC=CC2=C1 | Clc1cc2cccnn2c1 | false | CC1CC2CCCCC2C1 | c1cnn2cccc2c1 | 152.584 | 40.202 | 1.9877 | 2 | 0 | 15 | 17.3 |
CC=C1NC(=S)N(N)C1=C | C=c1c(=CC)[nH]c(=S)n1N | false | CCC1CC(C)C(C)C1C | C=c1[nH]c(=S)[nH]c1=C | 155.226 | 44.6781 | -0.52981 | 3 | 2 | 19 | 46.74 |
CN1SC(=O)C2=C1C=CS2 | Cn1sc(=O)c2sccc21 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2ccsc12 | 171.246 | 44.943 | 1.6615 | 4 | 0 | 15 | 22 |
S=C1NCCCOCCN1 | S=C1NCCCOCCN1 | true | CC1CCCCCCCC1 | S=C1NCCCOCCN1 | 160.242 | 44.0394 | -0.1292 | 2 | 2 | 22 | 33.29 |
CS(=O)(=O)ON=CN1CC1 | CS(=O)(=O)ON=CN1CC1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.74 |
CC=NOS(=O)(=O)N1CC1 | CC=NOS(=O)(=O)N1CC1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 164.186 | 35.7438 | -0.4309 | 4 | 0 | 18 | 58.74 |
CC=CCC(=C)S(O)(=O)=O | C=C(CC=CC)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
N#CC1=NC2=C(CCO2)S1 | N#Cc1nc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCO2 | 152.178 | 36.028 | 0.94968 | 4 | 0 | 14 | 45.91 |
CC(C)=CC(=O)NC(N)=S | CC(C)=CC(=O)NC(N)=S | true | CC(C)CC(C)CC(C)C | 158.226 | 44.3591 | 0.3124 | 2 | 2 | 20 | 55.12 | |
CC1=C(O)C(=N)N(S1)C=N | Cc1sn(C=N)c(=N)c1O | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 157.198 | 38.7472 | 0.49826 | 5 | 3 | 17 | 72.86 |
NC(=S)N1C=NC(=C1)C#N | N#Cc1cn(C(N)=S)cn1 | false | CCC1CCC(C(C)C)C1 | c1c[nH]cn1 | 152.182 | 39.1254 | -0.15352 | 4 | 1 | 14 | 67.63 |
S=C1NCC2(CCC=C2)N1 | S=C1NCC2(C=CCC2)N1 | false | CC1CCC2(CCCC2)C1 | S=C1NCC2(C=CCC2)N1 | 154.238 | 44.8414 | 0.5529 | 1 | 2 | 20 | 24.06 |
NC(=S)N1C2CC3OC3C12 | NC(=S)N1C2CC3OC3C21 | false | CC(C)C1C2CC3CC3C21 | C1C2NC2C2OC12 | 156.21 | 39.4784 | -0.5461 | 2 | 1 | 18 | 41.56 |
CC1(CC1O)NC(=S)NN | CC1(NC(=S)NN)CC1O | false | CCC(C)CC1(C)CC1C | C1CC1 | 161.23 | 42.0856 | -1.1525 | 3 | 4 | 21 | 70.31 |
COC(C)C1=CSN=C1N | COC(C)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 41.9504 | 1.4327 | 4 | 1 | 20 | 48.14 |
CC12CC(C1O)S(=O)(=O)C2 | CC12CC(C1O)S(=O)(=O)C2 | true | CC1C2CC1(C)CC2(C)C | O=S1(=O)CC2CC1C2 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
CC1(C)NC(=S)N(O)C1=N | CC1(C)NC(=S)N(O)C1=N | true | CC1CC(C)(C)C(C)C1C | N=C1CNC(=S)N1 | 159.214 | 41.1649 | 0.32157 | 3 | 3 | 19 | 59.35 |
CS(=O)(=O)C1=CC(=C)OC1 | C=C1C=C(S(C)(=O)=O)CO1 | false | CC1CCC(C(C)(C)C)C1 | C=C1C=CCO1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
CC(=CO)C1=CSC(=O)N1 | CC(=CO)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 157.194 | 41.2195 | 1.3552 | 3 | 2 | 17 | 53.09 |
CC1COC2=C(N1)C=CS2 | CC1COc2sccc2N1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)OCCN2 | 155.222 | 42.8987 | 1.9409 | 3 | 1 | 19 | 21.26 |
NC1=CSC2=C1C=C(O)O2 | Nc1csc2oc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CCOCOC1=NSC=C1 | CCOCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 39.235 | 1.5159 | 4 | 0 | 19 | 31.35 |
O=C1NC2=C(S1)C1CC2N1 | O=c1[nH]c2c(s1)C1CC2N1 | false | CC1CC2C3CC(C3)C2C1 | O=c1[nH]c2c(s1)C1CC2N1 | 154.194 | 38.1744 | 0.5255 | 3 | 2 | 16 | 44.89 |
CN(C=CCC=C)C(N)=S | C=CCC=CN(C)C(N)=S | false | CCCCCC(C)C(C)C | 156.254 | 48.5024 | 1.2516 | 1 | 1 | 22 | 29.26 | |
CC1CNC=C1S(N)(=O)=O | CC1CNC=C1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CNCC1 | 162.214 | 38.3569 | -0.6444 | 3 | 2 | 20 | 72.19 |
COS(=O)(=O)CC(N)C=C | C=CC(N)CS(=O)(=O)OC | false | CCC(C)CC(C)(C)CC | 165.214 | 38.9682 | -0.5241 | 4 | 1 | 21 | 69.39 | |
OC12CN(C1)C1=NSC=C21 | OC12CN(C1)c1nscc12 | false | CC12CC(C1)C1CCCC12 | c1snc2c1C1CN2C1 | 154.194 | 38.2238 | 0.1643 | 4 | 1 | 16 | 36.36 |
CC1=C2N(CS2(=O)=O)C=C1 | Cc1ccn2c1S(=O)(=O)C2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Cn2cccc21 | 157.194 | 36.3548 | 0.54132 | 3 | 0 | 17 | 39.07 |
CN=C1NC(O)=C(CN)S1 | CN=c1[nH]c(O)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 159.214 | 39.7129 | -0.229 | 4 | 3 | 19 | 74.4 |
C=NN1SC=C(C=O)C1=N | C=Nn1scc(C=O)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 155.182 | 38.4982 | 0.30527 | 5 | 1 | 15 | 58.21 |
CC1=NC2=NCC(=O)N2S1 | CC1=NC2=NCC(=O)N2S1 | true | CC1CC2CCC(C)C2C1 | O=C1CN=C2N=CSN12 | 155.182 | 39.848 | 0.2648 | 4 | 0 | 15 | 45.03 |
CCS(=O)(=O)C1CCOC1 | CCS(=O)(=O)C1CCOC1 | true | CCC(C)(C)C1CCCC1 | C1CCOC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
CCCC1=C(Cl)C=CN1O | CCCc1c(Cl)ccn1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 159.616 | 40.6215 | 2.3313 | 2 | 1 | 20 | 25.16 |
CN=C1NC(=CS1)C(C)N | CN=c1[nH]c(C(C)N)cs1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 157.242 | 42.7591 | 0.6264 | 3 | 2 | 21 | 54.17 |
COC1=NSC=C1C=NN | COc1nscc1C=NN | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 40.4474 | 0.4443 | 5 | 1 | 17 | 60.5 |
CC1(C)C2CN(O)C(=S)N12 | CC1(C)C2CN(O)C(=S)N21 | false | CC1CC2C(C1C)C2(C)C | S=C1NCC2CN12 | 158.226 | 40.7965 | 0.4389 | 2 | 1 | 20 | 26.48 |
COCC1=NS(=O)(=O)N=C1 | COCC1=NS(=O)(=O)N=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 162.17 | 36.7228 | -0.597 | 3 | 0 | 16 | 68.09 |
NCC1=CN(SC1=O)C=C | C=Cn1cc(CN)c(=O)s1 | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 156.21 | 42.8574 | 0.469 | 4 | 1 | 18 | 48.02 |
CC1CCNC2=CSC=C12 | CC1CCNc2cscc21 | false | CC1CCCC2CCCC12 | c1scc2c1CCCN2 | 153.25 | 45.8407 | 2.6672 | 2 | 1 | 21 | 12.03 |
CCCC1=C(N)N=C(N)S1 | CCCc1sc(N)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 157.242 | 44.9338 | 1.26 | 4 | 2 | 21 | 64.93 |
NC(=S)N1CC2=CSC=C12 | NC(=S)N1Cc2cscc21 | false | CC(C)C1CC2CCCC21 | c1scc2c1CN2 | 170.262 | 47.2874 | 1.3117 | 2 | 1 | 16 | 29.26 |
COC(C)C1=NSN=C1N | COC(C)c1nsnc1N | false | CCC(C)C1CCCC1C | c1cnsn1 | 159.214 | 39.7454 | 0.8277 | 5 | 1 | 19 | 61.03 |
CC1=C(SC=C1)C(=O)C=O | Cc1ccsc1C(=O)C=O | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.19 | 39.4505 | 1.43812 | 3 | 0 | 16 | 34.14 |
COC(=N)N(C=C)C(N)=S | C=CN(C(=N)OC)C(N)=S | false | CCC(C)C(CC)C(C)C | 159.214 | 43.5571 | 0.25667 | 3 | 2 | 19 | 62.34 | |
CNC(=S)NC(=C)CC#N | C=C(CC#N)NC(=S)NC | false | CCCC(C)CC(C)CC | 155.226 | 44.1634 | 0.50768 | 2 | 2 | 19 | 47.85 | |
ClC1=CNC2=C1C1CC2N1 | Clc1c[nH]c2c1C1CC2N1 | false | CC1CCC2C3CC(C3)C12 | c1cc2c([nH]1)C1CC2N1 | 154.6 | 39.0374 | 1.7572 | 1 | 2 | 17 | 27.82 |
NCC1=CC(Cl)=CC(=O)O1 | NCc1cc(Cl)cc(=O)o1 | false | CCC1CC(C)CC(C)C1 | O=c1cccco1 | 159.572 | 37.8794 | 0.7519 | 3 | 1 | 16 | 56.23 |
CC(=C)C1=CC(SN1)=NO | C=C(C)c1cc(=NO)s[nH]1 | false | CCC1CCC(C(C)C)C1 | N=c1cc[nH]s1 | 156.21 | 40.7272 | 1.3992 | 3 | 2 | 18 | 48.38 |
O=S1(=O)C2C3OC1COC23 | O=S1(=O)C2COC3C(O2)C31 | false | CC1(C)C2CCC3C(C2)C31 | O=S1(=O)C2COC3C(O2)C31 | 162.166 | 31.1088 | -1.0929 | 4 | 0 | 16 | 52.6 |
C=NNCCC1=CN=CS1 | C=NNCCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 43.3697 | 0.8908 | 4 | 1 | 19 | 37.28 |
CC1CS(=O)(=O)C(O)C1C | CC1CS(=O)(=O)C(O)C1C | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCC1 | 164.226 | 38.1216 | 0.0054 | 3 | 1 | 22 | 54.37 |
COCC1=CSN=C1CO | COCc1csnc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 38.7498 | 0.7818 | 4 | 1 | 19 | 42.35 |
CC(=C)C12CN1C(=S)NC2 | C=C(C)C12CNC(=S)N1C2 | false | CC1CCC2(C(C)C)CC12 | S=C1NCC2CN12 | 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.04 |
ClC1=C(OC=C1)C#CC=C | C=CC#Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 152.58 | 40.793 | 2.4705 | 1 | 0 | 15 | 13.14 |
CC(O)CC1=NC=C(N)S1 | CC(O)Cc1ncc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 158.226 | 41.9112 | 0.6486 | 4 | 2 | 20 | 59.14 |
CC1(CCC1)N(O)C(N)=S | CC1(N(O)C(N)=S)CCC1 | false | CC(C)C(C)C1(C)CCC1 | C1CCC1 | 160.242 | 42.6669 | 0.8638 | 2 | 2 | 22 | 49.49 |
CC1NCC1C1=NSC=N1 | CC1NCC1c1ncsn1 | false | CC1CCC1C1CCCC1 | c1nc(C2CNC2)ns1 | 155.226 | 40.1147 | 0.6134 | 4 | 1 | 19 | 37.81 |
O=CS(=O)(=O)N1CC1C#C | C#CC1CN1S(=O)(=O)C=O | false | CCC1CC1C(C)(C)CC | C1CN1 | 159.166 | 34.9973 | -1.1762 | 3 | 0 | 15 | 54.22 |
NS(=O)(=O)C=NOC1CC1 | NS(=O)(=O)C=NOC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 164.186 | 35.7062 | -0.6028 | 4 | 1 | 18 | 81.75 |
CC(=C)C1=CC(C=O)=NS1 | C=C(C)c1cc(C=O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
O=S1(=O)NCC2C=NOC12 | O=S1(=O)NCC2C=NOC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2C=NOC21 | 162.17 | 33.7775 | -1.1223 | 4 | 1 | 16 | 67.76 |
CC1CCC2=NSC(=N)N12 | CC1CCc2nsc(=N)n21 | false | CC1CCC2CCC(C)C12 | N=c1snc2n1CCC2 | 155.226 | 38.9907 | 0.93127 | 4 | 1 | 19 | 41.67 |
CC1CCNNC(=S)NO1 | CC1CCNNC(=S)NO1 | true | CC1CCCCC(C)CC1 | S=C1NNCCCON1 | 161.23 | 42.0361 | -0.3211 | 3 | 3 | 21 | 45.32 |
CC(=C)CC1=C(C)N=CS1 | C=C(C)Cc1scnc1C | false | CC(C)CC1CCCC1C | c1cscn1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
COC(C)C1=C(Cl)C=NS1 | COC(C)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 177.656 | 42.548 | 2.5039 | 3 | 0 | 18 | 22.12 |
CN1CC2CS(=O)(=O)CC12 | CN1CC2CS(=O)(=O)CC21 | false | CC1CC2CC(C)(C)CC12 | O=S1(=O)CC2CNC2C1 | 161.226 | 38.5618 | -0.655 | 3 | 0 | 21 | 37.38 |
NC(=O)C=CC1=CSC=C1 | NC(=O)C=Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 153.206 | 42.5474 | 1.2466 | 2 | 1 | 17 | 43.09 |
NC1CS(=O)(=O)OC11CC1 | NC1CS(=O)(=O)OC12CC2 | false | CC1CC(C)(C)CC12CC2 | O=S1(=O)CCC2(CC2)O1 | 163.198 | 34.8122 | -0.7937 | 4 | 1 | 19 | 69.39 |
CC1=CS(=O)(=O)OC=CO1 | CC1=CS(=O)(=O)OC=CO1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=COC=CO1 | 162.166 | 33.9868 | 0.6955 | 4 | 0 | 16 | 52.6 |
NC1=NSC2=C1CNC2=O | Nc1nsc2c1CNC2=O | false | CC1CCC2C(C)CCC12 | O=C1NCc2cnsc21 | 155.182 | 37.6966 | -0.0313 | 4 | 2 | 15 | 68.01 |
CN(N)S(=O)(=O)C#CC=C | C=CC#CS(=O)(=O)N(C)N | false | CCCCC(C)(C)C(C)C | 160.198 | 38.8432 | -0.7314 | 3 | 1 | 18 | 63.4 | |
CC=C(C)C=CS(N)(=O)=O | CC=C(C)C=CS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 161.226 | 41.6782 | 0.7548 | 2 | 1 | 21 | 60.16 | |
CC1NN=CC2=C1C=NS2 | CC1NN=Cc2sncc21 | false | CC1CCCC2CCCC12 | C1=NNCc2cnsc21 | 153.21 | 41.2587 | 1.1412 | 4 | 1 | 17 | 37.28 |
ClC1=CN2SC=C(Cl)C2=C1 | Clc1cc2c(Cl)csn2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2c1 | 192.07 | 45.294 | 3.3076 | 2 | 0 | 13 | 4.41 |
CC(C)N1SC(=N)NC1=O | CC(C)n1sc(=N)[nH]c1=O | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]c(=O)[nH]s1 | 159.214 | 39.1694 | 0.29827 | 4 | 2 | 19 | 61.64 |
NC1=CSC(NNC=O)=C1 | Nc1csc(NNC=O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.5538 | 0.4032 | 4 | 3 | 17 | 67.15 |
CCC(C(C)C)S(O)(=O)=O | CCC(C(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 166.242 | 40.4656 | 1.3088 | 2 | 1 | 24 | 54.37 | |
NC12CCC(C1)OS2(=O)=O | NC12CCC(C1)OS2(=O)=O | true | CC1(C)CC2CCC1(C)C2 | O=S1(=O)OC2CCC1C2 | 163.198 | 34.5622 | -0.4461 | 4 | 1 | 19 | 69.39 |
C=COC=CC1=CSC=N1 | C=COC=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 42.43 | 2.2739 | 3 | 0 | 17 | 22.12 |
CCON=C1SNC(N)=C1 | CCON=c1cc(N)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 159.214 | 40.2711 | 0.5106 | 4 | 2 | 19 | 63.4 |
CC=C(C)C1=CNSC1=O | CC=C(C)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
CC(C=O)(C#C)S(C)(=O)=O | C#CC(C)(C=O)S(C)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 160.194 | 38.1458 | -0.3782 | 3 | 0 | 18 | 51.21 | |
NS(=O)(=O)C(=C)C=NN=C | C=NN=CC(=C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 161.186 | 40.2882 | -0.525 | 4 | 1 | 17 | 84.88 | |
CONS(=O)(=O)C1CN1C | CONS(=O)(=O)C1CN1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 166.202 | 35.4825 | -1.2613 | 4 | 1 | 20 | 58.41 |
COC1CCS(=O)(=O)C1=C | C=C1C(OC)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1CCCS1(=O)=O | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
NC(=N)N1CCS(=O)(=O)C1 | N=C(N)N1CCS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCNC1 | 163.202 | 37.2739 | -1.43223 | 3 | 2 | 19 | 87.25 |
CC(CC=C)S(=O)(=O)C=O | C=CCC(C)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 162.21 | 39.9463 | 0.556 | 3 | 0 | 20 | 51.21 | |
CCC(C)(O)C1=CSC=C1 | CCC(C)(O)c1ccsc1 | false | CCC(C)(C)C1CCCC1 | c1ccsc1 | 156.25 | 44.1808 | 2.3656 | 2 | 1 | 22 | 20.23 |
ClC1=CNC(C=O)=CC1=N | N=c1cc(C=O)[nH]cc1Cl | false | CCC1CCC(C)C(C)C1 | N=c1cc[nH]cc1 | 156.572 | 37.0449 | 0.96007 | 2 | 2 | 15 | 56.71 |
O=S(=O)(C#C)C#CC1CC1 | C#CS(=O)(=O)C#CC1CC1 | false | CCC(C)(C)CCC1CC1 | C1CC1 | 154.19 | 38.2528 | 0.3628 | 2 | 0 | 16 | 34.14 |
O=S1(=O)OC2C3CC1C2N3 | O=S1(=O)OC2C3CC1C2N3 | true | CC1(C)CC2C3CC2C1C3 | O=S1(=O)OC2C3CC1C2N3 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 55.4 |
CC1=NS(=O)(=O)C=C1CN | CC1=NS(=O)(=O)C=C1CN | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 160.198 | 39.1662 | -0.3667 | 3 | 1 | 18 | 72.52 |
CN=C1N=CN(C)S1(=O)=O | CN=C1N=CN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | N=C1N=CNS1(=O)=O | 161.186 | 38.5338 | -0.7243 | 3 | 0 | 17 | 62.1 |
O=C1CCNC=CS1(=O)=O | O=C1CCNC=CS1(=O)=O | true | CC1CCCCCC1(C)C | O=C1CCNC=CS1(=O)=O | 161.182 | 35.6865 | -0.6077 | 4 | 1 | 17 | 63.24 |
NCCC1CNC(=S)N1O | NCCC1CNC(=S)N1O | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 161.23 | 41.6856 | -0.7169 | 3 | 3 | 21 | 61.52 |
CCON1SC(=O)C(C)=C1 | CCOn1cc(C)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 159.21 | 40.437 | 0.66672 | 4 | 0 | 19 | 31.23 |
N=CN1CC1C1=CC=CS1 | N=CN1CC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CN2)c1 | 152.222 | 42.5497 | 1.71187 | 2 | 1 | 18 | 26.86 |
CC1C2ON(C)S(=O)(=O)C12 | CC1C2ON(C)S(=O)(=O)C12 | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)NOC2CC21 | 163.198 | 34.5078 | -0.4199 | 3 | 0 | 19 | 46.61 |
CC1(CS(=O)(=O)N1)C(N)=O | CC1(C(N)=O)CS(=O)(=O)N1 | false | CC(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCN1 | 164.186 | 34.5219 | -1.8366 | 3 | 2 | 18 | 89.26 |
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