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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
S1N=CC(=N1)C1C=CC=C1 | C1=CC(c2cnsn2)C=C1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cnsn2)C=C1 | 150.206 | 40.93 | 1.7477 | 3 | 0 | 16 | 25.78 |
CCNN=CCS(N)(=O)=O | CCNN=CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 165.218 | 40.1429 | -1.1298 | 4 | 2 | 21 | 84.55 | |
CC1=NSC(C#C)=C1CN | C#Cc1snc(C)c1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 152.222 | 42.6774 | 0.89152 | 3 | 1 | 18 | 38.91 |
CN(C)S(=O)(=O)NC1CC1 | CN(C)S(=O)(=O)NC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 164.23 | 38.7645 | -0.4552 | 2 | 1 | 22 | 49.41 |
N=C1CC(NC(=S)N1)C#C | C#CC1CC(=N)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | N=C1CCNC(=S)N1 | 153.21 | 43.8341 | -0.16673 | 2 | 3 | 17 | 47.91 |
CC1=NC(=N)S(=O)(=O)N=C1 | CC1=NC(=N)S(=O)(=O)N=C1 | true | CC1CCC(C)(C)C(C)C1 | N=C1N=CC=NS1(=O)=O | 159.17 | 38.2475 | -0.20373 | 3 | 1 | 15 | 82.71 |
O=C1SC=C2N3CC(C3)N12 | O=c1scc2n1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | O=c1scc2n1C1CN2C1 | 154.194 | 39.829 | 0.2845 | 4 | 0 | 16 | 25.24 |
ONC1=NSN=C1CC=C | C=CCc1nsnc1NO | false | CCCC1CCCC1CC | c1cnsn1 | 157.198 | 39.2192 | 1.0677 | 5 | 2 | 17 | 58.04 |
CC1=C(Cl)C=C(N1)C(N)=N | Cc1[nH]c(C(=N)N)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 157.604 | 41.5558 | 1.26059 | 1 | 3 | 18 | 65.66 |
OCC1=NSC(CC=C)=C1 | C=CCc1cc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.222 | 41.9378 | 1.3639 | 3 | 1 | 19 | 33.12 |
C=CN1CC2CCN2C1=S | C=CN1CC2CCN2C1=S | true | CCC1CC2CCC2C1C | S=C1NCC2CCN12 | 154.238 | 44.612 | 0.8047 | 1 | 0 | 20 | 6.48 |
NCC(CN)C1=NC=CS1 | NCC(CN)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.242 | 42.9638 | 0.1441 | 4 | 2 | 21 | 64.93 |
C=CS(=O)(=O)CNCC#N | C=CS(=O)(=O)CNCC#N | true | CCCCCC(C)(C)CC | 160.198 | 37.5995 | -0.38462 | 4 | 1 | 18 | 69.96 | |
CN1C=C(CS1(=O)=O)C=O | CN1C=C(C=O)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
CCNC1=C(O)OC=C1Cl | CCNc1c(Cl)coc1O | false | CCCC1C(C)CCC1C | c1ccoc1 | 161.588 | 39.5465 | 2.0704 | 3 | 2 | 18 | 45.4 |
COC(C)C1CNC(=S)N1 | COC(C)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 160.242 | 43.9954 | -0.1324 | 2 | 2 | 22 | 33.29 |
CC1C2CCNS(=O)(=O)N12 | CC1C2CCNS(=O)(=O)N12 | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)NCCC2CN21 | 162.214 | 36.6285 | -0.7028 | 2 | 1 | 20 | 49.18 |
NC1=CC(O)=C(Cl)C(Cl)=C1 | Nc1cc(O)c(Cl)c(Cl)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 178.018 | 42.5392 | 2.2812 | 2 | 2 | 15 | 46.25 |
CC(C)N1C=C(Cl)C(C)=N1 | Cc1nn(C(C)C)cc1Cl | false | CC(C)C1CC(C)C(C)C1 | c1cn[nH]c1 | 158.632 | 42.359 | 2.42582 | 2 | 0 | 21 | 17.82 |
CS(=O)(=O)N1C=NCC1=O | CS(=O)(=O)N1C=NCC1=O | true | CC1CCCC1C(C)(C)C | O=C1CN=CN1 | 162.17 | 35.0488 | -1.1835 | 4 | 0 | 16 | 66.81 |
CN(C)S(=O)(=O)CC1CN1 | CN(C)S(=O)(=O)CC1CN1 | true | CC(C)C(C)(C)CC1CC1 | C1CN1 | 164.23 | 39.2645 | -1.1504 | 3 | 1 | 22 | 59.32 |
CCNNC(=S)NC(C)=O | CCNNC(=S)NC(C)=O | true | CCCCC(C)CC(C)C | 161.23 | 43.2271 | -0.4785 | 3 | 3 | 21 | 53.16 | |
CC(C)N1OC(=O)C(Cl)=C1 | CC(C)n1cc(Cl)c(=O)o1 | false | CC(C)C1CC(C)C(C)C1 | O=c1cc[nH]o1 | 161.588 | 38.363 | 1.6756 | 3 | 0 | 18 | 35.14 |
C=CCC1=CSN=C1C#C | C#Cc1nscc1CC=C | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 43.95 | 1.8529 | 2 | 0 | 17 | 12.89 |
CC1CNN=C2C=CSN12 | CC1CNN=C2C=CSN21 | false | CC1CCCC2CCCC12 | C1=CC2=NNCCN2S1 | 155.226 | 43.4697 | 0.7691 | 4 | 1 | 19 | 27.63 |
COCCC#CS(N)(=O)=O | COCCC#CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.198 | 37.3762 | -0.7277 | 3 | 1 | 19 | 69.39 | |
CC(C)(O)C1=CSC=C1Cl | CC(C)(O)c1cscc1Cl | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 176.668 | 44.5738 | 2.6289 | 2 | 1 | 19 | 20.23 |
CON1C(CN)CS1(=O)=O | CON1C(CN)CS1(=O)=O | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 72.63 |
OCCC1=CC=C(S1)C=C | C=Cc1ccc(CCO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.234 | 45.1998 | 1.9259 | 2 | 1 | 20 | 20.23 |
CC(C=C)N1SC=CC1=N | C=CC(C)n1sccc1=N | false | CCC(C)C1CCCC1C | N=c1ccs[nH]1 | 154.238 | 43.0717 | 1.77607 | 3 | 1 | 20 | 28.78 |
OC1=C(Cl)C2=C(CCN2)N1 | Oc1[nH]c2c(c1Cl)NCC2 | false | CC1CC2CCCC2C1C | c1cc2c([nH]1)CCN2 | 158.588 | 39.6612 | 1.3417 | 2 | 3 | 17 | 48.05 |
CC(C)(C#C)S(=O)(=O)C#C | C#CC(C)(C)S(=O)(=O)C#C | false | CCC(C)(C)C(C)(C)CC | 156.206 | 40.6648 | 0.4037 | 2 | 0 | 18 | 34.14 | |
CC(C)N=C(N)S(C)(=O)=O | CC(C)N=C(N)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 164.23 | 41.6022 | -0.2459 | 3 | 1 | 22 | 72.52 | |
CN1C=C(Cl)C=C(C)C1=N | Cc1cc(Cl)cn(C)c1=N | false | CC1CC(C)C(C)C(C)C1 | N=c1cccc[nH]1 | 156.616 | 41.0147 | 1.46639 | 2 | 1 | 19 | 28.78 |
CC1=CCS(=O)(=O)NC1=N | CC1=CCS(=O)(=O)NC1=N | true | CC1CCC(C)(C)CC1C | N=C1C=CCS(=O)(=O)N1 | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
CC1N(C1(C)C)S(C)(=O)=O | CC1N(S(C)(=O)=O)C1(C)C | false | CC1C(C(C)(C)C)C1(C)C | C1CN1 | 163.242 | 40.2238 | 0.4287 | 2 | 0 | 23 | 37.15 |
CC(=NN=C)C1=CN=CS1 | C=NN=C(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.21 | 43.874 | 1.5677 | 4 | 0 | 17 | 37.61 |
NCCNC1=CSC(N)=C1 | NCCNc1csc(N)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.242 | 46.2755 | 0.7009 | 4 | 3 | 21 | 64.07 |
CC(C(O)=O)C1=CN=CS1 | CC(C(=O)O)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.194 | 38.1648 | 1.3312 | 3 | 1 | 17 | 50.19 |
C1N=CNOC2=C1C=CS2 | C1=NCc2ccsc2ON1 | false | C1CCC2CCCC2CC1 | C1=NCc2ccsc2ON1 | 154.194 | 40.2787 | 1.1734 | 4 | 1 | 16 | 33.62 |
OC(CC=C)C1=NC=NS1 | C=CCC(O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 156.21 | 39.6828 | 1.1476 | 4 | 1 | 18 | 46.01 |
CN1SN=C(CCN)C1=O | Cn1snc(CCN)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 40.1134 | -0.657 | 5 | 1 | 19 | 60.91 |
O=S1(=O)CCC2COC=C12 | O=S1(=O)CCC2COC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2COC=C21 | 160.194 | 35.9288 | 0.2927 | 3 | 0 | 18 | 43.37 |
C=CNC(=S)NNCC=O | C=CNC(=S)NNCC=O | true | CCCCCC(C)CCC | 159.214 | 43.1331 | -0.7025 | 3 | 3 | 19 | 53.16 | |
NS(=O)(=O)C1=CCC(=O)C1 | NS(=O)(=O)C1=CCC(=O)C1 | true | CC1CCC(C(C)(C)C)C1 | O=C1CC=CC1 | 161.182 | 35.4312 | -0.4783 | 3 | 1 | 17 | 77.23 |
ClC1=CNC2=C1NC=NO2 | Clc1c[nH]c2c1NC=NO2 | false | CC1CCC2CCCCC12 | C1=NOc2[nH]ccc2N1 | 157.56 | 38.5454 | 1.4157 | 3 | 2 | 14 | 49.41 |
C=CS(=O)(=O)CCC1CO1 | C=CS(=O)(=O)CCC1CO1 | true | CCC(C)(C)CCC1CC1 | C1CO1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 46.67 |
CC1=C2SC=CN2C=C1Cl | Cc1c(Cl)cn2ccsc12 | false | CC1CC2CCCC2C1C | c1cc2sccn2c1 | 171.652 | 45.021 | 2.96262 | 2 | 0 | 16 | 4.41 |
C=COC1=CC(C=C)=CS1 | C=COc1cc(C=C)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 45.235 | 2.9134 | 2 | 0 | 18 | 9.23 |
CC1OC1C1=NSC(C)=N1 | Cc1nc(C2OC2C)ns1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CO2)ns1 | 156.21 | 37.934 | 1.30632 | 4 | 0 | 18 | 38.31 |
CCN(C(C)C)S(N)(=O)=O | CCN(C(C)C)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.246 | 40.6232 | -0.0798 | 2 | 1 | 24 | 63.4 | |
CCNC1=CSC(=N1)C#C | C#Cc1nc(NCC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 152.222 | 44.2127 | 1.5562 | 3 | 1 | 18 | 24.92 |
NC1=CSC2=C1OCCN2 | Nc1csc2c1OCCN2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)NCCO2 | 156.21 | 42.7161 | 1.1346 | 4 | 2 | 18 | 47.28 |
CCCCS(=O)(=O)C(N)=O | CCCCS(=O)(=O)C(N)=O | true | CCCCC(C)(C)C(C)C | 165.214 | 38.2782 | 0.28 | 3 | 1 | 21 | 77.23 | |
COC1C=C(C)NS1(=O)=O | COC1C=C(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
CC1(C)COS(=O)(=O)OC1 | CC1(C)COS(=O)(=O)OC1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)OCCCO1 | 166.198 | 34.6048 | 0.3042 | 4 | 0 | 20 | 52.6 |
CC=C1C2CC(N2)S1(=O)=O | CC=C1C2CC(N2)S1(=O)=O | true | CCC1C2CC(C2)C1(C)C | C=C1C2CC(N2)S1(=O)=O | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
COC1=C(N)C(=CS1)C#C | C#Cc1csc(OC)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 153.206 | 43.2184 | 1.3202 | 3 | 1 | 17 | 35.25 |
CCCOS(=O)(=O)C1CN1 | CCCOS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 165.214 | 36.9535 | -0.3279 | 4 | 1 | 21 | 65.31 |
CCNC1=C(C)OC(=O)S1 | CCNc1sc(=O)oc1C | false | CCCC1CC(C)CC1C | O=c1occs1 | 159.21 | 41.7557 | 1.44152 | 4 | 1 | 19 | 42.24 |
CC1=NN=C(S1)C(C)(C)C | Cc1nnc(C(C)(C)C)s1 | false | CC1CCC(C(C)(C)C)C1 | c1nncs1 | 156.254 | 43.346 | 2.14402 | 3 | 0 | 22 | 25.78 |
CC1(O)CCC1NC(N)=S | CC1(O)CCC1NC(N)=S | true | CC(C)CC1CCC1(C)C | C1CCC1 | 160.242 | 43.5669 | -0.267 | 2 | 3 | 22 | 58.28 |
NCC(N)(C#C)S(N)(=O)=O | C#CC(N)(CN)S(N)(=O)=O | false | CCC(C)(CC)C(C)(C)C | 163.202 | 37.913 | -2.4782 | 4 | 3 | 19 | 112.2 | |
NC1(CC1C=C)S(N)(=O)=O | C=CC1CC1(N)S(N)(=O)=O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 162.214 | 38.3296 | -0.8642 | 3 | 2 | 20 | 86.18 |
OC1=C(SC=C1)C=CC#N | N#CC=Cc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 151.19 | 40.6308 | 1.99048 | 3 | 1 | 15 | 44.02 |
CN1C(=S)NOCC11CC1 | CN1C(=S)NOCC12CC2 | false | CC1CCCC2(CC2)C1C | S=C1NOCC2(CC2)N1 | 158.226 | 41.4137 | 0.2705 | 2 | 1 | 20 | 24.5 |
NCC1=C2C(=O)NC2=NS1 | NCc1snc2c1C(=O)N2 | false | CCC1CCC2CC(C)C12 | O=C1Nc2nscc21 | 155.182 | 37.9586 | 0.1675 | 4 | 2 | 15 | 68.01 |
CC1C=CCNCS1(=O)=O | CC1C=CCNCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CN=CN1CC(C)NC1=S | CN=CN1CC(C)NC1=S | true | CCCC1CC(C)CC1C | S=C1NCCN1 | 157.242 | 46.3177 | 0.2231 | 2 | 1 | 21 | 27.63 |
CC(=O)C1=C(N)C=C(C)S1 | CC(=O)c1sc(C)cc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 155.222 | 43.4729 | 1.84132 | 3 | 1 | 19 | 43.09 |
CC(NC1=CN=CS1)C#N | CC(C#N)Nc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 153.21 | 40.8117 | 1.46708 | 4 | 1 | 17 | 48.71 |
CC1=C(O)C=NC(N)=C1Cl | Cc1c(O)cnc(N)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
CC(=N)NS(=O)(=O)C1CN1 | CC(=N)NS(=O)(=O)C1CN1 | true | CC(C)CC(C)(C)C1CC1 | C1CN1 | 163.202 | 37.2469 | -1.16773 | 4 | 3 | 19 | 91.96 |
NC1=CSC(CC=O)=C1O | Nc1csc(CC=O)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.194 | 40.1642 | 0.7773 | 4 | 2 | 17 | 63.32 |
CCC1=C(Cl)C(=N)N(C)N1 | CCc1[nH]n(C)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 159.62 | 40.0064 | 1.04847 | 2 | 2 | 20 | 44.57 |
CC=CC(=O)C1=NSN=N1 | CC=CC(=O)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 155.182 | 36.8485 | 0.6919 | 5 | 0 | 15 | 55.74 |
CN1C2C1(C)COS2(=O)=O | CN1C2C1(C)COS2(=O)=O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)OCC2NC21 | 163.198 | 34.8278 | -0.6234 | 4 | 0 | 19 | 46.38 |
OCC=CCC1=CC=CS1 | OCC=CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.234 | 44.2488 | 1.8391 | 2 | 1 | 20 | 20.23 |
CC1=NSC=C1NC1CC1 | Cc1nscc1NC1CC1 | false | CC1CCCC1CC1CC1 | c1nscc1NC1CC1 | 154.238 | 43.4957 | 2.02582 | 3 | 1 | 20 | 24.92 |
CC(=C)C1=CC(Cl)=CN=N1 | C=C(C)c1cc(Cl)cnn1 | false | CC1CCCC(C(C)C)C1 | c1ccnnc1 | 154.6 | 41.75 | 2.1631 | 2 | 0 | 17 | 25.78 |
NC1C(N)C1CS(N)(=O)=O | NC1C(N)C1CS(N)(=O)=O | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 165.218 | 37.415 | -2.4407 | 4 | 3 | 21 | 112.2 |
CC1CN1C1=CC(=O)SN1 | CC1CN1c1cc(=O)s[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1cc(N2CC2)[nH]s1 | 156.21 | 41.7477 | 0.6449 | 3 | 1 | 18 | 35.87 |
CCCC(C)S(=O)(=O)OC | CCCC(C)S(=O)(=O)OC | true | CCCC(C)C(C)(C)CC | 166.242 | 40.2988 | 1.1512 | 3 | 0 | 24 | 43.37 | |
CC1=NC=C(CC2CC2)S1 | Cc1ncc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1ncc(CC2CC2)s1 | 153.25 | 43.279 | 2.40402 | 2 | 0 | 21 | 12.89 |
ON1C=C(O)C2=C1SC=C2 | Oc1cn(O)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2ccsc2[nH]1 | 155.178 | 38.6643 | 1.6457 | 4 | 2 | 15 | 45.39 |
NC1=CSN=C1C#CC=C | C=CC#Cc1nscc1N | false | CCCCC1CCCC1C | c1cnsc1 | 150.206 | 43.6014 | 1.2628 | 3 | 1 | 16 | 38.91 |
CN(C(C)=N)C(=S)NC=O | CC(=N)N(C)C(=S)NC=O | false | CCCC(C)C(C)C(C)C | 159.214 | 42.9614 | -0.05373 | 3 | 2 | 19 | 56.19 | |
COC1(C)C(O)CS1(=O)=O | COC1(C)C(O)CS1(=O)=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 63.6 |
OC1=CC(Cl)=C(CC#C)N1 | C#CCc1[nH]c(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 155.584 | 40.0045 | 1.5494 | 1 | 2 | 16 | 36.02 |
CC1=C(NC(=O)S1)OC=C | C=COc1[nH]c(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 40.5017 | 1.26712 | 3 | 1 | 17 | 42.09 |
NC(=S)NC1C2OC1C=C2 | NC(=S)NC1C2C=CC1O2 | false | CC(C)CC1C2CCC1C2 | C1=CC2CC1O2 | 156.21 | 41.5101 | -0.4746 | 2 | 2 | 18 | 47.28 |
NC1CC1N(C=C)C(N)=S | C=CN(C(N)=S)C1CC1N | false | CCC(C(C)C)C1CC1C | C1CC1 | 157.242 | 45.2018 | -0.2249 | 2 | 2 | 21 | 55.28 |
ON=C1C=NSN1CC=C | C=CCn1sncc1=NO | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 157.198 | 37.6505 | 0.4205 | 5 | 1 | 17 | 50.41 |
CN1SC(=O)C(Cl)=C1C=C | C=Cc1c(Cl)c(=O)sn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 175.64 | 44.661 | 1.7432 | 3 | 0 | 16 | 22 |
CCC1=NOC(=N)C=C1Cl | CCc1noc(=N)cc1Cl | false | CCC1CCC(C)CC1C | N=c1cccno1 | 158.588 | 36.7457 | 1.36987 | 3 | 1 | 17 | 49.88 |
NC1=C(Cl)C=CC(O)=C1Cl | Nc1c(Cl)ccc(O)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 178.018 | 42.5392 | 2.2812 | 2 | 2 | 15 | 46.25 |
CC(C(C)=O)C1=CSN=N1 | CC(=O)C(C)c1csnn1 | false | CC(C)C(C)C1CCCC1 | c1csnn1 | 156.21 | 39.005 | 1.2306 | 4 | 0 | 18 | 42.85 |
CC1=C(SN=C1)C(N)C=C | C=CC(N)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 154.238 | 43.9764 | 1.63732 | 3 | 1 | 20 | 38.91 |
CC(NS(=O)(=O)C#C)C#C | C#CC(C)NS(=O)(=O)C#C | false | CCC(C)CC(C)(C)CC | 157.194 | 39.1835 | -0.4818 | 2 | 1 | 17 | 46.17 | |
CC1=CC=C(S1)C1CNC1 | Cc1ccc(C2CNC2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CNC2)c1 | 153.25 | 44.6667 | 1.74332 | 2 | 1 | 21 | 12.03 |
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