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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1C=CCC2=C1C=NS2 | OC1C=CCc2sncc21 | false | CC1CCCC2CCCC12 | C1=CCc2sncc2C1 | 153.206 | 39.9178 | 1.2888 | 3 | 1 | 17 | 33.12 |
CNC1=NC(=CS1)C1CN1 | CNc1nc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CN2)cs1 | 155.226 | 42.4044 | 0.8291 | 4 | 2 | 19 | 46.86 |
CC(=NO)C1=CC(Cl)=CS1 | CC(=NO)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 175.64 | 43.3265 | 2.5997 | 3 | 1 | 16 | 32.59 |
O=C(NC1=NC=NS1)C#C | C#CC(=O)Nc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 153.166 | 37.3717 | 0.1098 | 4 | 1 | 13 | 54.88 |
N=C(N1CC1)C1=CN=CS1 | N=C(c1cncs1)N1CC1 | false | CC(C1CCCC1)C1CC1 | N=C(c1cncs1)N1CC1 | 153.21 | 40.5157 | 0.78407 | 3 | 1 | 17 | 39.75 |
COS(=O)(=O)C1(C)CCO1 | COS(=O)(=O)C1(C)CCO1 | true | CCC(C)(C)C1(C)CCC1 | C1COC1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
CC1COC2=C(O)SN=C12 | CC1COc2c1nsc2O | false | CC1CCC2C(C)CCC12 | c1snc2c1OCC2 | 157.194 | 37.6888 | 1.3446 | 4 | 1 | 17 | 42.35 |
CC=C(CC=O)S(C)(=O)=O | CC=C(CC=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 162.21 | 39.2818 | 0.5238 | 3 | 0 | 20 | 51.21 | |
CC1CC1CC1=NSN=C1 | CC1CC1Cc1cnsn1 | false | CC1CC1CC1CCCC1 | c1nsnc1CC1CC1 | 154.238 | 40.884 | 1.7366 | 3 | 0 | 20 | 25.78 |
CN1C(=O)CCNNC1=S | CN1C(=O)CCNNC1=S | true | CC1CCCCC(C)C1C | O=C1CCNNC(=S)N1 | 159.214 | 41.1234 | -0.7724 | 3 | 2 | 19 | 44.37 |
CNC1=NSC(C=CC)=N1 | CC=Cc1nc(NC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 155.226 | 44.1637 | 1.6129 | 4 | 1 | 19 | 37.81 |
CC=CN(C)S(=O)(=O)CO | CC=CN(C)S(=O)(=O)CO | true | CCCC(C)C(C)(C)CC | 165.214 | 38.5826 | -0.2686 | 3 | 1 | 21 | 57.61 | |
CC(C)C1=CN(N)SC1=O | CC(C)c1cn(N)sc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 158.226 | 42.8184 | 0.747 | 4 | 1 | 20 | 48.02 |
CN1C=CC2=C1SC(=O)O2 | Cn1ccc2oc(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1oc2cc[nH]c2s1 | 155.178 | 39.332 | 1.193 | 4 | 0 | 15 | 35.14 |
CC1=COS(=O)(=O)CC=C1 | CC1=COS(=O)(=O)CC=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CC=CO1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
OCC1=C(Cl)C(=O)NC=C1 | O=c1[nH]ccc(CO)c1Cl | false | CCC1CCCC(C)C1C | O=c1cccc[nH]1 | 159.572 | 37.9955 | 0.5206 | 2 | 2 | 16 | 53.09 |
C=CNC(=O)C1=NSN=C1 | C=CNC(=O)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 155.182 | 37.5722 | 0.4114 | 4 | 1 | 15 | 54.88 |
CN=NC1=C(C)NC(=O)S1 | CN=Nc1sc(=O)[nH]c1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.198 | 40.1167 | 1.45832 | 4 | 1 | 17 | 57.58 |
NC1=CC(Cl)=CC(Cl)=C1Cl | Nc1cc(Cl)cc(Cl)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 196.464 | 45.8844 | 3.229 | 1 | 1 | 14 | 26.02 |
C=C1CCC2=C(C1)SN=C2 | C=C1CCc2cnsc2C1 | false | CC1CCC2CCCC2C1 | C=C1CCc2cnsc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
CC1C(O)S(=O)(=O)C=C1C | CC1=CS(=O)(=O)C(O)C1C | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)C=CCC1 | 162.21 | 37.8476 | 0.2731 | 3 | 1 | 20 | 54.37 |
NCC1CCNNS1(=O)=O | NCC1CCNNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCNN1 | 165.218 | 37.5176 | -1.8586 | 4 | 3 | 21 | 84.22 |
NCC#CC1=CSC(N)=C1 | NCC#Cc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 152.222 | 44.6638 | 0.6405 | 3 | 2 | 18 | 52.04 |
CC(=C)C1CNS(=O)(=O)O1 | C=C(C)C1CNS(=O)(=O)O1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CN1N=C(C)C2=C1C=NS2 | Cc1nn(C)c2cnsc12 | false | CC1CC(C)C2CCCC12 | c1nsc2cn[nH]c12 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
CNS(=O)(=O)CCC(C)C | CNS(=O)(=O)CCC(C)C | true | CCC(C)(C)CCC(C)C | 165.258 | 42.3015 | 0.5817 | 2 | 1 | 25 | 46.17 | |
CC(CN)C1=C(N)C=CS1 | CC(CN)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.254 | 46.2008 | 1.3925 | 3 | 2 | 22 | 52.04 |
CCC1(CS(=O)(=O)N1)C#C | C#CC1(CC)CS(=O)(=O)N1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCN1 | 159.21 | 38.7775 | -0.2986 | 2 | 1 | 19 | 46.17 |
CC1NC(=S)N(C=C)C1=O | C=CN1C(=O)C(C)NC1=S | false | CCC1C(C)CC(C)C1C | O=C1CNC(=S)N1 | 156.21 | 42.2387 | 0.2351 | 2 | 1 | 18 | 32.34 |
NCC1=CSC(=C1)C(N)=O | NCc1csc(C(N)=O)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.21 | 40.7283 | 0.3057 | 3 | 2 | 18 | 69.11 |
NC1=CSC2=C1ON=C2N | Nc1csc2c(N)noc12 | false | CC1CCC2C(C)CCC12 | c1cc2oncc2s1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
CC1=C(SC=C1)C(=O)NO | Cc1ccsc1C(=O)NO | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 38.3087 | 1.17552 | 3 | 2 | 17 | 49.33 |
CC1CC(=C)C2=C1SN=N2 | C=C1CC(C)c2snnc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2snnc21 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
C1CC(C1)OC1=NSC=N1 | c1nc(OC2CCC2)ns1 | false | C1CCC(CC2CCC2)C1 | c1nc(OC2CCC2)ns1 | 156.21 | 38.176 | 1.4694 | 4 | 0 | 18 | 35.01 |
NN=CC#CC1=NC=CS1 | NN=CC#Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.194 | 41.6714 | 0.4391 | 4 | 1 | 15 | 51.27 |
NC1=C(CC=O)SC(=N)N1 | N=c1[nH]c(N)c(CC=O)s1 | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.198 | 38.7048 | -0.12073 | 4 | 3 | 17 | 82.73 |
OC1C(=N)NC2=CSC=C12 | N=C1Nc2cscc2C1O | false | CC1CC2CCCC2C1C | N=C1Cc2cscc2N1 | 154.194 | 40.6282 | 1.18427 | 3 | 3 | 16 | 56.11 |
CC#CC1=C(O)SC(N)=N1 | CC#Cc1nc(N)sc1O | false | CCCC1CC(C)CC1C | c1cscn1 | 154.194 | 40.7432 | 0.8023 | 4 | 2 | 16 | 59.14 |
CN(N)C(=S)N(C)C1CC1 | CN(N)C(=S)N(C)C1CC1 | true | CC(C)C(C)C(C)C1CC1 | C1CC1 | 159.258 | 45.3334 | 0.171 | 2 | 1 | 23 | 32.5 |
CC1=C(NC(=O)S1)C(N)=N | Cc1sc(=O)[nH]c1C(=N)N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 157.198 | 40.6928 | 0.02889 | 3 | 3 | 17 | 82.73 |
NN1C(=O)C(=C)CS1(=O)=O | C=C1CS(=O)(=O)N(N)C1=O | false | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)NC1=O | 162.17 | 33.9602 | -1.4117 | 4 | 1 | 16 | 80.47 |
O=S1(=O)CN=CN1C1CC1 | O=S1(=O)CN=CN1C1CC1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CN=CN1C1CC1 | 160.198 | 37.1398 | -0.22 | 3 | 0 | 18 | 49.74 |
NS(=O)(=O)CC1CC=NN1 | NS(=O)(=O)CC1CC=NN1 | true | CC(C)(C)CC1CCCC1 | C1=NNCC1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
S=C1NCC(C=NN1)C#C | C#CC1C=NNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NCCC=NN1 | 153.21 | 44.5514 | -0.3007 | 2 | 2 | 17 | 36.42 |
CNC1CC(O)CS1(=O)=O | CNC1CC(O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
O=S1(=O)NCC2C(C#C)C12 | C#CC1C2CNS(=O)(=O)C12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)NCC2CC21 | 157.194 | 36.5235 | -0.8328 | 2 | 1 | 17 | 46.17 |
COCCC1=C(C)SN=C1 | COCCc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 157.238 | 42.431 | 1.64042 | 3 | 0 | 21 | 22.12 |
O=S1(=O)CC2(CCN2)C=C1 | O=S1(=O)C=CC2(CCN2)C1 | false | CC1(C)CCC2(CCC2)C1 | O=S1(=O)C=CC2(CCN2)C1 | 159.21 | 38.2775 | -0.3394 | 3 | 1 | 19 | 46.17 |
CC(CN)S(=O)(=O)N(C)O | CC(CN)S(=O)(=O)N(C)O | true | CCC(C)C(C)(C)C(C)C | 168.218 | 36.9857 | -1.0156 | 4 | 2 | 22 | 83.63 | |
CC1=NSN=C1CC(N)=O | Cc1nsnc1CC(N)=O | false | CC(C)CC1CCCC1C | c1cnsn1 | 157.198 | 37.5444 | -0.12568 | 4 | 1 | 17 | 68.87 |
CCC#CC1=NC=C(C)S1 | CCC#Cc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 151.234 | 44.02 | 2.21302 | 2 | 0 | 19 | 12.89 |
NCC1=C(C=C)N=C(N)S1 | C=Cc1nc(N)sc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 155.226 | 44.5088 | 0.827 | 4 | 2 | 19 | 64.93 |
CCCC1=C(O)NSC1=O | CCCc1c(O)[nH]sc1=O | false | CCCC1C(C)CCC1C | O=c1cc[nH]s1 | 159.21 | 40.5995 | 1.0945 | 3 | 2 | 19 | 53.09 |
OS(=O)(=O)C1(CC=O)CC1 | O=CCC1(S(=O)(=O)O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 164.182 | 34.1946 | -0.0042 | 3 | 1 | 18 | 71.44 |
CCC1(O)CCCS1(=O)=O | CCC1(O)CCCS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCCC1 | 164.226 | 38.2616 | 0.2936 | 3 | 1 | 22 | 54.37 |
NC1=NSC(CC2CN2)=C1 | Nc1cc(CC2CN2)sn1 | false | CC1CCC(CC2CC2)C1 | c1cc(CC2CN2)sn1 | 155.226 | 42.0211 | 0.2396 | 4 | 2 | 19 | 60.85 |
NN1C=NCC2=C1SC=C2 | NN1C=NCc2ccsc21 | false | CC1CCCC2CCCC12 | C1=NCc2ccsc2N1 | 153.21 | 43.1814 | 0.9701 | 4 | 1 | 17 | 41.62 |
C=CN1C=NSC1=NC=O | C=Cn1cnsc1=NC=O | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 155.182 | 38.118 | 0.1022 | 4 | 0 | 15 | 47.25 |
OC1C2CCS(=O)(=O)OC12 | O=S1(=O)CCC2C(O)C2O1 | false | CC1C2CCC(C)(C)CC12 | O=S1(=O)CCC2CC2O1 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
COC1=C(C=CO)C=CS1 | COc1sccc1C=CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 42.5338 | 2.2854 | 3 | 1 | 18 | 29.46 |
CC1CC1N(C)C(=S)NO | CC1CC1N(C)C(=S)NO | true | CCC(C)C(C)C1CC1C | C1CC1 | 160.242 | 42.8522 | 0.5903 | 2 | 2 | 22 | 35.5 |
CN=C1NC(=S)NCC1O | CN=C1NC(=S)NCC1O | true | CCC1CC(C)CCC1C | N=C1CCNC(=S)N1 | 159.214 | 43.1022 | -1.1467 | 3 | 3 | 19 | 56.65 |
CCN(N(C)C=O)C(N)=S | CCN(C(N)=S)N(C)C=O | false | CCC(C)C(CC)C(C)C | 161.23 | 42.9924 | -0.4449 | 2 | 1 | 21 | 49.57 | |
CCC1CNC2=C1SN=N2 | CCC1CNc2nnsc21 | false | CCC1CCC2CCCC12 | C1Cc2snnc2N1 | 155.226 | 41.4307 | 1.4572 | 4 | 1 | 19 | 37.81 |
CC1NC1S(=O)(=O)C1CN1 | CC1NC1S(=O)(=O)C1CN1 | true | CC1CC1C(C)(C)C1CC1 | O=S(=O)(C1CN1)C1CN1 | 162.214 | 37.0962 | -1.3517 | 4 | 2 | 20 | 78.02 |
CCC1=NC=C(S1)C=NO | CCc1ncc(C=NO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 40.8725 | 1.5136 | 4 | 1 | 18 | 45.48 |
CN(C)C1=NCS(=O)(=O)C1 | CN(C)C1=NCS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=NC1 | 162.214 | 39.7758 | -0.6676 | 4 | 0 | 20 | 49.74 |
NC(=O)CC1=NC=C(N)S1 | NC(=O)Cc1ncc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.198 | 39.4248 | -0.2469 | 4 | 2 | 17 | 82 |
C=CC1=NN(SC1=O)C=N | C=Cc1nn(C=N)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cn[nH]s1 | 155.182 | 40.6467 | 0.40297 | 5 | 1 | 15 | 58.74 |
CC1C(C2CN2)N1C(N)=S | CC1C(C2CN2)N1C(N)=S | true | CC(C)C1C(C)C1C1CC1 | C1NC1C1CN1 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 50.97 |
CC1NCC(=C)OS1(=O)=O | C=C1CNC(C)S(=O)(=O)O1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CNCS(=O)(=O)O1 | 163.198 | 36.6095 | -0.2043 | 4 | 1 | 19 | 55.4 |
CC(N)CC1=C(Cl)C=NS1 | CC(N)Cc1sncc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 176.672 | 44.4774 | 1.6862 | 3 | 1 | 19 | 38.91 |
CS(=O)(=O)CCCNN=C | C=NNCCCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 164.23 | 41.8795 | -0.3737 | 4 | 1 | 22 | 58.53 | |
NN=CN1C=C(Cl)C(Cl)=C1 | NN=Cn1cc(Cl)c(Cl)c1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 178.022 | 42.5294 | 1.545 | 3 | 1 | 15 | 43.31 |
OCCC1=NC=C(S1)C#C | C#Cc1cnc(CCO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.8388 | 0.6592 | 3 | 1 | 17 | 33.12 |
CN1CC2(CN2)S(=O)(=O)C1 | CN1CC2(CN2)S(=O)(=O)C1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)CNCC12CN2 | 162.214 | 37.1505 | -1.3964 | 4 | 1 | 20 | 59.32 |
O=S1(=O)CCC2=C1CCC2 | O=S1(=O)CCC2=C1CCC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=C1CCC2 | 158.222 | 39.2808 | 1.2429 | 2 | 0 | 20 | 34.14 |
NC(=S)NN=CCCC#C | C#CCCC=NNC(N)=S | false | CCCCCCCC(C)C | 155.226 | 46.4801 | 0.2188 | 2 | 2 | 19 | 50.41 | |
O=S1(=O)CCC=CCNN1 | O=S1(=O)CCC=CCNN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCC=CCNN1 | 162.214 | 38.6822 | -0.6297 | 3 | 2 | 20 | 58.2 |
O=S1(=O)CC2(CCN2)CO1 | O=S1(=O)CC2(CCN2)CO1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CC2(CCN2)CO1 | 163.198 | 35.0895 | -0.9215 | 4 | 1 | 19 | 55.4 |
CNC(=S)NOC(C)(C)C | CNC(=S)NOC(C)(C)C | true | CCC(C)CCC(C)(C)C | 162.258 | 45.6314 | 0.8104 | 2 | 2 | 24 | 33.29 | |
OC1CC2=CSC=C2C1=C | C=C1c2cscc2CC1O | false | CC1CC2CCCC2C1C | C=C1CCc2cscc21 | 152.218 | 43.0638 | 1.6783 | 2 | 1 | 18 | 20.23 |
CC(CO)C(C)S(O)(=O)=O | CC(CO)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 168.214 | 37.2604 | -0.1089 | 3 | 2 | 22 | 74.6 | |
CNC(=S)NC=CCC=O | CNC(=S)NC=CCC=O | true | CCCCCCC(C)CC | 158.226 | 44.6144 | 0.183 | 2 | 2 | 20 | 41.13 | |
NS(=O)(=O)C12CC1OCC2 | NS(=O)(=O)C12CCOC1C2 | false | CC(C)(C)C12CCCC1C2 | C1CC2CC2O1 | 163.198 | 34.8122 | -0.7937 | 3 | 1 | 19 | 69.39 |
CCC(OC)C1=NN=NS1 | CCC(OC)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 159.214 | 37.745 | 1.0306 | 5 | 0 | 19 | 47.9 |
CCC#CC(C)S(O)(=O)=O | CCC#CC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 162.21 | 39.0776 | 0.6761 | 2 | 1 | 20 | 54.37 | |
NC1=CC(=O)C=C(Cl)C=N1 | Nc1cc(=O)cc(Cl)cn1 | false | CC1CCC(C)CC(C)C1 | O=c1cccncc1 | 156.572 | 39.9294 | 0.6774 | 3 | 1 | 15 | 55.98 |
NC1=C2CNC(=O)C2=NS1 | Nc1snc2c1CNC2=O | false | CC1CCC2C(C)CCC12 | O=C1NCc2csnc21 | 155.182 | 37.6966 | -0.0313 | 4 | 2 | 15 | 68.01 |
CC1=CSC(=O)N1CC#N | Cc1csc(=O)n1CC#N | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 154.194 | 38.929 | 0.7418 | 4 | 0 | 16 | 45.79 |
OC1CC1NC1=CC=CS1 | OC1CC1Nc1cccs1 | false | CC1CC1CC1CCCC1 | c1csc(NC2CC2)c1 | 155.222 | 42.3535 | 1.2932 | 3 | 2 | 19 | 32.26 |
CC1OS(=O)(=O)C(=O)C1C | CC1OS(=O)(=O)C(=O)C1C | true | CC1CC(C)(C)C(C)C1C | O=C1CCOS1(=O)=O | 164.182 | 33.6378 | -0.1024 | 4 | 0 | 18 | 60.44 |
OC1CC2CNS(=O)(=O)C12 | O=S1(=O)NCC2CC(O)C21 | false | CC1CC2CCC(C)(C)C12 | O=S1(=O)NCC2CCC21 | 163.198 | 34.8243 | -1.3312 | 3 | 2 | 19 | 66.4 |
CN1C(C=C)C2=CSN=C12 | C=CC1c2csnc2N1C | false | CCC1C(C)C2CCCC12 | c1snc2c1CN2 | 152.222 | 43.455 | 1.82 | 3 | 0 | 18 | 16.13 |
C=COC1=CSC(C=O)=C1 | C=COc1csc(C=O)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.19 | 40.5315 | 2.0829 | 3 | 0 | 16 | 26.3 |
CC(N)C1=C(Cl)C(C)=CN1 | Cc1c[nH]c(C(C)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 43.1421 | 1.99622 | 1 | 2 | 21 | 41.81 |
CC1=NC2=C(S1)C(Cl)=CN2 | Cc1nc2[nH]cc(Cl)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2scnc2[nH]1 | 172.64 | 43.7177 | 2.58622 | 2 | 1 | 15 | 28.68 |
CON=CC1=NSC(C)=N1 | CON=Cc1nsc(C)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.198 | 39.249 | 0.82682 | 5 | 0 | 17 | 47.37 |
O=C1COC2=C(N1)SC=C2 | O=C1COc2ccsc2N1 | false | CC1CCC2CCCC2C1 | O=C1COc2ccsc2N1 | 155.178 | 38.4437 | 1.079 | 3 | 1 | 15 | 38.33 |
CC1=C(C)C2=C(S1)C=NS2 | Cc1sc2cnsc2c1C | false | CC1CC2CCCC2C1C | c1cc2sncc2s1 | 169.274 | 46.971 | 2.97464 | 3 | 0 | 17 | 12.89 |
Subsets and Splits
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