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=C1SN(CC#C)C=N1 | C#CCn1cnc(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 153.21 | 40.424 | 0.1083 | 4 | 0 | 17 | 30.18 |
N#CC1=CC2=C(C1)SN=N2 | N#CC1=Cc2nnsc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nnsc2C1 | 149.178 | 37.203 | 1.00118 | 4 | 0 | 13 | 49.57 |
CC1=C(Cl)C(=O)C=CC=N1 | Cc1ncccc(=O)c1Cl | false | CC1CCCCC(C)C1C | O=c1cccncc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
COS(=O)(=O)NCCCN | COS(=O)(=O)NCCCN | true | CCCCCC(C)(C)CC | 168.218 | 37.6029 | -1.184 | 4 | 2 | 22 | 81.42 | |
ON1C2CC2C2CN2C1=S | ON1C(=S)N2CC2C2CC21 | false | CC1C(C)C2CC2C2CC12 | S=C1NC2CC2C2CN12 | 156.21 | 38.6125 | 0.0488 | 2 | 1 | 18 | 26.48 |
CCC1=C(C=O)C(C)=NS1 | CCc1snc(C)c1C=O | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.222 | 41.6165 | 1.82642 | 3 | 0 | 19 | 29.96 |
CC#CC1=C(Cl)C(Cl)=CO1 | CC#Cc1occ(Cl)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 175.014 | 41.28 | 2.9578 | 1 | 0 | 14 | 13.14 |
CC(C)C(C)(C)NC(N)=S | CC(C)C(C)(C)NC(N)=S | true | CC(C)CC(C)(C)C(C)C | 160.286 | 48.8381 | 1.2542 | 1 | 2 | 26 | 38.05 | |
CC(CN)(NC(N)=S)C#C | C#CC(C)(CN)NC(N)=S | false | CCC(C)(CC)CC(C)C | 157.242 | 46.2135 | -0.8298 | 2 | 3 | 21 | 64.07 | |
NCCCCC1=NN=CS1 | NCCCCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 157.242 | 41.9014 | 0.8195 | 4 | 1 | 21 | 51.8 |
CCC1=C(CC=C)N=NS1 | C=CCc1nnsc1CC | false | CCCC1CCCC1CC | c1csnn1 | 154.238 | 43.188 | 1.829 | 3 | 0 | 20 | 25.78 |
CCC(C(C)N)S(N)(=O)=O | CCC(C(C)N)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.246 | 40.8356 | -0.5993 | 3 | 2 | 24 | 86.18 | |
CCNC(=S)NCC(N)=O | CCNC(=S)NCC(N)=O | true | CCCC(C)CCC(C)C | 161.23 | 43.4718 | -1.0443 | 2 | 3 | 21 | 67.15 | |
CC1(CO1)C1=NN=C(N)S1 | CC1(c2nnc(N)s2)CO1 | false | CC1CCC(C2(C)CC2)C1 | c1nnc(C2CO2)s1 | 157.198 | 37.6254 | 0.3657 | 5 | 1 | 17 | 64.33 |
CC1=CNS(=O)(=O)C=CN1 | CC1=CNS(=O)(=O)C=CN1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CNC=CN1 | 160.198 | 38.0882 | -0.1585 | 3 | 2 | 18 | 58.2 |
CC(C(C)(C)C)S(N)(=O)=O | CC(C(C)(C)C)S(N)(=O)=O | true | CC(C(C)(C)C)C(C)(C)C | 165.258 | 42.0242 | 0.7095 | 2 | 1 | 25 | 60.16 | |
NC(=N)NC1=C(O)C=CS1 | N=C(N)Nc1sccc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.198 | 41.5206 | 0.75907 | 3 | 4 | 17 | 82.13 |
CC1C2CC2C=CS1(=O)=O | CC1C2CC2C=CS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)C=CC2CC2C1 | 158.222 | 39.1188 | 0.9531 | 2 | 0 | 20 | 34.14 |
CC(C)C1=C(O)NSC1=O | CC(C)c1c(O)[nH]sc1=O | false | CC(C)C1C(C)CCC1C | O=c1cc[nH]s1 | 159.21 | 40.6935 | 1.2654 | 3 | 2 | 19 | 53.09 |
C=CN1C(=C)C(=N)NC1=S | C=CN1C(=C)C(=N)NC1=S | true | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=N | 153.21 | 44.6364 | 0.81097 | 2 | 2 | 17 | 39.12 |
ON1C2CC2N=CNC1=S | ON1C(=S)NC=NC2CC21 | false | CC1CCCC2CC2C1C | S=C1NC=NC2CC2N1 | 157.198 | 40.0442 | -0.2651 | 3 | 2 | 17 | 47.86 |
N=C1SN=C2CC=CCN12 | N=c1snc2n1CC=CC2 | false | CC1CCC2CCCCC12 | N=c1snc2n1CC=CC2 | 153.21 | 38.8027 | 0.53637 | 4 | 1 | 17 | 41.67 |
OC1=CN2C(=O)CC2=C1Cl | O=C1Cc2c(Cl)c(O)cn21 | false | CC1CC2C(C)CC2C1C | O=C1Cc2cccn21 | 157.556 | 35.4373 | 1.0434 | 3 | 1 | 14 | 42.23 |
NC1CNNS(=O)(=O)C1=C | C=C1C(N)CNNS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CCNNS1(=O)=O | 163.202 | 37.1736 | -1.735 | 4 | 3 | 19 | 84.22 |
O=S1(=O)NC=CCC2NC12 | O=S1(=O)NC=CCC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NC=CCC2NC21 | 160.198 | 36.5242 | -0.8789 | 3 | 2 | 18 | 68.11 |
CNCC1=CN=C(CO)S1 | CNCc1cnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 40.8005 | 0.3548 | 4 | 2 | 20 | 45.15 |
O=S1(=O)NCC11CC=CO1 | O=S1(=O)NCC12CC=CO2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)NCC12CC=CO2 | 161.182 | 34.4955 | -0.4503 | 3 | 1 | 17 | 55.4 |
CC(=O)C1CCCS1(=O)=O | CC(=O)C1CCCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCC1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
CCC1(CS(N)(=O)=O)CC1 | CCC1(CS(N)(=O)=O)CC1 | true | CCC1(CC(C)(C)C)CC1 | C1CC1 | 163.242 | 39.9322 | 0.4651 | 2 | 1 | 23 | 60.16 |
CCCCC1=CC=C(C)S1 | CCCCc1ccc(C)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.278 | 47.668 | 3.39912 | 1 | 0 | 24 | 0 |
NCC(O)C1=C(N)N=CS1 | NCC(O)c1scnc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 159.214 | 40.5406 | -0.2826 | 5 | 3 | 19 | 85.16 |
CNC1=CC2=C(SC=N2)S1 | CNc1cc2ncsc2s1 | false | CCC1CC2CCCC2C1 | c1cc2ncsc2s1 | 170.262 | 47.0437 | 2.3995 | 4 | 1 | 16 | 24.92 |
NCC1=C2OC(=O)C2=CS1 | NCc1scc2c1OC2=O | false | CCC1CCC2C(C)CC12 | O=C1Oc2cscc21 | 155.178 | 37.1689 | 0.7394 | 4 | 1 | 15 | 52.32 |
CNC1=CN(C=C)C(=N)S1 | C=Cn1cc(NC)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 155.226 | 44.0974 | 1.17127 | 4 | 2 | 19 | 40.81 |
CCC(O)CN(C)C(N)=S | CCC(O)CN(C)C(N)=S | true | CCC(C)CC(C)C(C)C | 162.258 | 45.7132 | -0.0673 | 2 | 2 | 24 | 49.49 | |
OC1C(=C)OC2=CSN=C12 | C=C1Oc2csnc2C1O | false | CC1CC2CCCC2C1C | C=C1Cc2nscc2O1 | 155.178 | 36.8418 | 1.0826 | 4 | 1 | 15 | 42.35 |
COC(CS(O)(=O)=O)C=C | C=CC(CS(=O)(=O)O)OC | false | CCC(CC)CC(C)(C)C | 166.198 | 37.4096 | 0.0752 | 3 | 1 | 20 | 63.6 | |
CC=CC1=C(Cl)C(=N)SN1 | CC=Cc1[nH]sc(=N)c1Cl | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 174.656 | 44.2424 | 2.24217 | 2 | 2 | 17 | 39.64 |
CC(ON=C)C1=CSN=N1 | C=NOC(C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.198 | 38.958 | 1.2313 | 5 | 0 | 17 | 47.37 |
C=C1CNC2=NSN=C2O1 | C=C1CNc2nsnc2O1 | false | CC1CCC2CCCC2C1 | C=C1CNc2nsnc2O1 | 155.182 | 38.1667 | 0.8561 | 5 | 1 | 15 | 47.04 |
CC(=C)C(C#C)S(C)(=O)=O | C#CC(C(=C)C)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 158.222 | 42.2788 | 0.6089 | 2 | 0 | 20 | 34.14 | |
CC(N)C(=C)C1=NC=NS1 | C=C(c1ncns1)C(C)N | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 155.226 | 42.5924 | 0.8985 | 4 | 1 | 19 | 51.8 |
C1CC(C1)NC1=CSC=C1 | c1cc(NC2CCC2)cs1 | false | C1CCC(CC2CCC2)C1 | c1cc(NC2CCC2)cs1 | 153.25 | 45.5807 | 2.7125 | 2 | 1 | 21 | 12.03 |
C=CC(=O)NC1=NSN=C1 | C=CC(=O)Nc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 155.182 | 38.7357 | 0.6626 | 4 | 1 | 15 | 54.88 |
OCC1CN1S(=O)(=O)C=C | C=CS(=O)(=O)N1CC1CO | false | CCC1CC1C(C)(C)CC | C1CN1 | 163.198 | 36.6966 | -0.8638 | 3 | 1 | 19 | 57.38 |
CCN=C1NC(C=O)=CS1 | CCN=c1[nH]c(C=O)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.21 | 40.1612 | 0.8093 | 3 | 1 | 18 | 45.22 |
C=CC1=CSC2=C1OC=C2 | C=Cc1csc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2o1 | 150.202 | 44.182 | 3.1373 | 2 | 0 | 16 | 13.14 |
N=CN1C=NC2=CSC=C12 | N=Cn1cnc2cscc21 | false | CCC1CCC2CCCC12 | c1nc2cscc2[nH]1 | 151.194 | 41.7917 | 1.55297 | 4 | 1 | 15 | 41.67 |
CC1=C(O)C(Cl)=C(CO)N1 | Cc1[nH]c(CO)c(Cl)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 38.1273 | 1.17442 | 2 | 3 | 18 | 56.25 |
NS(=O)(=O)N1CC2OC2C1 | NS(=O)(=O)N1CC2OC2C1 | true | CC(C)(C)C1CC2CC2C1 | C1NCC2OC12 | 164.186 | 33.3412 | -1.7271 | 3 | 1 | 18 | 75.93 |
CN1CC(C1)S(=O)(=O)C=C | C=CS(=O)(=O)C1CN(C)C1 | false | CCC(C)(C)C1CC(C)C1 | C1CNC1 | 161.226 | 40.4018 | -0.1413 | 3 | 0 | 21 | 37.38 |
CC(C=O)C1=NNC(=N)S1 | CC(C=O)c1n[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ncs1 | 157.198 | 36.7984 | 0.25307 | 4 | 2 | 17 | 69.6 |
CC(C)=C(C)S(=O)(=O)CO | CC(C)=C(C)S(=O)(=O)CO | true | CCC(C)(C)C(C)C(C)C | 164.226 | 40.0536 | 0.6648 | 3 | 1 | 22 | 54.37 | |
O=S1(=O)C=NN=CC2OC12 | O=S1(=O)C=NN=CC2OC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=NN=CC2OC21 | 160.154 | 34.5648 | -0.8462 | 5 | 0 | 14 | 71.39 |
COC=CC(=C)S(C)(=O)=O | C=C(C=COC)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
CC1NCC2=C1SN=C2C | Cc1nsc2c1CNC2C | false | CC1CCC2C(C)CCC12 | c1nsc2c1CNC2 | 154.238 | 42.1057 | 1.61572 | 3 | 1 | 20 | 24.92 |
NC1=CSC(CCC=O)=C1 | Nc1csc(CCC=O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.1164 | 1.4618 | 3 | 1 | 19 | 43.09 |
O=S1(=O)CC2=C(CNC2)N1 | O=S1(=O)CC2=C(CNC2)N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=C(CNC2)N1 | 160.198 | 36.8182 | -1.2233 | 3 | 2 | 18 | 58.2 |
C=CC12CC1S(=O)(=O)NN2 | C=CC12CC1S(=O)(=O)NN2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)NNC2CC21 | 160.198 | 36.5242 | -0.8789 | 3 | 2 | 18 | 58.2 |
CC1=C(SC(=O)N1)C1CN1 | Cc1[nH]c(=O)sc1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | O=c1[nH]cc(C2CN2)s1 | 156.21 | 40.4204 | 0.38912 | 3 | 2 | 18 | 54.8 |
ClC1=C2CCN2C(=C1)C#C | C#Cc1cc(Cl)c2n1CC2 | false | CCC1CC(C)C2CCC12 | c1cc2n(c1)CC2 | 151.596 | 41.081 | 1.6789 | 1 | 0 | 16 | 4.93 |
CCNC1=CSC(CO)=C1 | CCNc1csc(CO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 44.4055 | 1.6722 | 3 | 2 | 21 | 32.26 |
OC1C2CC(=O)C1S2(=O)=O | O=C1CC2C(O)C1S2(=O)=O | false | CC1CC2C(C)C1C2(C)C | O=C1CC2CC1S2(=O)=O | 162.166 | 32.1266 | -1.5143 | 4 | 1 | 16 | 71.44 |
CCC12CN1C(=S)NN=C2 | CCC12C=NNC(=S)N1C2 | false | CCC12CCCC(C)C1C2 | S=C1NN=CC2CN12 | 155.226 | 43.9537 | 0.3247 | 2 | 1 | 19 | 27.4 |
COC1CCC(=O)S1(=O)=O | COC1CCC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=C1CCCS1(=O)=O | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CC(C#C)C1=C(N)C=CS1 | C#CC(C)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 151.234 | 45.9794 | 2.067 | 2 | 1 | 19 | 26.02 |
CC1(O)CC1C1=CC=NS1 | CC1(O)CC1c1ccns1 | false | CC1(C)CC1C1CCCC1 | c1cc(C2CC2)sn1 | 155.222 | 40.0958 | 1.3814 | 3 | 1 | 19 | 33.12 |
C=C(C#C)C1CNS1(=O)=O | C#CC(=C)C1CNS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 157.194 | 38.6835 | -0.5226 | 2 | 1 | 17 | 46.17 |
OCC=CC1=CSNC1=O | O=c1[nH]scc1C=CCO | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 157.194 | 41.0595 | 0.4419 | 3 | 2 | 17 | 53.09 |
COCC1=CSC(=O)N1C | COCc1csc(=O)n1C | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 159.21 | 40.273 | 0.5932 | 4 | 0 | 19 | 31.23 |
CC(C)(CN)CS(N)(=O)=O | CC(C)(CN)CS(N)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 166.246 | 40.8096 | -0.7402 | 3 | 2 | 24 | 86.18 | |
O=S1(=O)N=CN2C=CCC12 | O=S1(=O)N=CN2C=CCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=CN2C=CCC21 | 158.182 | 36.7958 | -0.0964 | 3 | 0 | 16 | 49.74 |
O=CC1=CCNNS1(=O)=O | O=CC1=CCNNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCNN1 | 162.17 | 34.2052 | -1.4932 | 4 | 2 | 16 | 75.27 |
CC#CCN1CCS1(=O)=O | CC#CCN1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 159.21 | 38.8098 | -0.3449 | 2 | 0 | 19 | 37.38 |
C=C1CNNS(=O)(=O)C1=O | C=C1CNNS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | C=C1CNNS(=O)(=O)C1=O | 162.17 | 34.2052 | -1.4932 | 4 | 2 | 16 | 75.27 |
C=NN1CCCOS1(=O)=O | C=NN1CCCOS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCCCO1 | 164.186 | 35.7438 | -0.4309 | 4 | 0 | 18 | 58.97 |
CNCC#CC1=CC=CS1 | CNCC#Cc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 151.234 | 45.1237 | 1.319 | 2 | 1 | 19 | 12.03 |
CCC1=C(N)C(O)=C(O)S1 | CCc1sc(O)c(O)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.21 | 41.439 | 1.3039 | 4 | 3 | 19 | 66.48 |
NCC1C=CC2=C1SN=C2 | NCC1C=Cc2cnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 152.222 | 42.9434 | 1.2122 | 3 | 1 | 18 | 38.91 |
CNS(=O)(=O)NC1CC1O | CNS(=O)(=O)NC1CC1O | true | CCC(C)(C)CC1CC1C | C1CC1 | 166.202 | 35.527 | -1.8266 | 3 | 3 | 20 | 78.43 |
NC1=C2C=CCNC2=CS1 | Nc1scc2c1C=CCN2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2NC1 | 152.222 | 46.2551 | 1.769 | 3 | 2 | 18 | 38.05 |
C#CCC=CC1=CN=CS1 | C#CCC=Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
NC(=S)N1CC(C=O)C=C1 | NC(=S)N1C=CC(C=O)C1 | false | CCC1CCC(C(C)C)C1 | C1=CNCC1 | 156.21 | 42.1854 | -0.1256 | 2 | 1 | 18 | 46.33 |
CC(CS(N)(=O)=O)=CC#N | CC(=CC#N)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 160.198 | 37.3442 | -0.25522 | 3 | 1 | 18 | 83.95 | |
C=C(CC1=NSC=C1)C=O | C=C(C=O)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.206 | 41.022 | 1.4407 | 3 | 0 | 17 | 29.96 |
CCC1NC(=S)N2CC12C | CCC1NC(=S)N2CC12C | true | CCC1CC(C)C2CC12C | S=C1NCC2CN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.04 |
CC1CS(=O)(=O)OC1C=C | C=CC1OS(=O)(=O)CC1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 162.21 | 38.0208 | 0.5371 | 3 | 0 | 20 | 43.37 |
CNC(C)C1=CSC(=O)N1 | CNC(C)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.4144 | 0.7168 | 3 | 2 | 20 | 44.89 |
OCC1=C2CCN2SC1=O | O=c1sn2c(c1CO)CC2 | false | CCC1C(C)CC2CCC21 | O=c1cc2n(s1)CC2 | 157.194 | 38.2058 | -0.0418 | 4 | 1 | 17 | 42.23 |
CC(=O)C1=C(SC=N1)C=C | C=Cc1scnc1C(C)=O | false | CCC1CCCC1C(C)C | c1cscn1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CCCCCCS(C)(=O)=O | CCCCCCS(C)(=O)=O | true | CCCCCCC(C)(C)C | 164.27 | 43.8528 | 1.6113 | 2 | 0 | 26 | 34.14 | |
CC1NC1C1=NC(N)=CS1 | CC1NC1c1nc(N)cs1 | false | CC1CCC(C2CC2C)C1 | c1csc(C2CN2)n1 | 155.226 | 41.8651 | 0.7581 | 4 | 2 | 19 | 60.85 |
CC(OC1CC1)S(O)(=O)=O | CC(OC1CC1)S(=O)(=O)O | false | CC(CC1CC1)C(C)(C)C | C1CC1 | 166.198 | 35.1176 | 0.3992 | 3 | 1 | 20 | 63.6 |
CC1=CC=NC2=C1SN=C2 | Cc1ccnc2cnsc12 | false | CC1CCCC2CCCC12 | c1cnc2cnsc2c1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
NN1CCC2CCN2C1=S | NN1CCC2CCN2C1=S | true | CC1CCC2CCC2C1C | S=C1NCCC2CCN12 | 157.242 | 43.2194 | -0.075 | 2 | 1 | 21 | 32.5 |
ON1C=C(CNC1=S)C#C | C#CC1=CN(O)C(=S)NC1 | false | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 154.194 | 41.1422 | 0.0828 | 2 | 2 | 16 | 35.5 |
CCCCS(=O)(=O)C(C)=O | CCCCS(=O)(=O)C(C)=O | true | CCCCC(C)(C)C(C)C | 164.226 | 39.3758 | 0.7478 | 3 | 0 | 22 | 51.21 | |
CON=C1NC(C=C)=NS1 | C=Cc1nsc(=NOC)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]cns1 | 157.198 | 39.1277 | 0.5763 | 4 | 1 | 17 | 50.27 |
CCC1=C(CC)C=C(C)S1 | CCc1cc(C)sc1CC | false | CCC1CC(C)CC1CC | c1ccsc1 | 154.278 | 47.812 | 3.18132 | 1 | 0 | 24 | 0 |
CC1=CC(Cl)=C(NC=N)S1 | Cc1cc(Cl)c(NC=N)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 174.656 | 46.4724 | 2.72889 | 2 | 2 | 17 | 35.88 |
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