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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC2=C(N1)C1=C(S2)C(=N)ON1 | Cc1cc2sc3c(=N)o[nH]c3c2[nH]1 | false | CC1CC2CC3C(C)CCC3C2C1 | N=c1o[nH]c2c1sc1cc[nH]c12 | 193.231 | 50.8901 | 2.09159 | 3 | 3 | 20 | 68.57 |
ClC1=CN=CC2=C1C=CC2CC=O | O=CCC1C=Cc2c(Cl)cncc21 | false | CCCC1CCC2C(C)CCCC12 | C1=Cc2ccncc2C1 | 193.633 | 51.703 | 2.4344 | 2 | 0 | 21 | 29.96 |
NC(=S)N1C=CC2(CNC2)C1C=O | NC(=S)N1C=CC2(CNC2)C1C=O | true | CCC1C(C(C)C)CCC12CCC2 | C1=CC2(CN1)CNC2 | 197.263 | 52.9191 | -0.7836 | 3 | 2 | 24 | 58.36 |
C=C1C2=NNCCN2C(=N)S1(=O)=O | C=C1C2=NNCCN2C(=N)S1(=O)=O | true | CC1C2CCCCC2C(C)C1(C)C | C=C1C2=NNCCN2C(=N)S1(=O)=O | 200.223 | 47.9302 | -0.91803 | 5 | 2 | 21 | 85.62 |
CONC(=N)C12CN1C(=S)N1CC21 | CONC(=N)C12CN1C(=S)N1CC12 | false | CCCC(C)C12CC1C(C)C1CC12 | S=C1N2CC2C2CN12 | 198.251 | 50.4004 | -0.84823 | 3 | 2 | 23 | 51.13 |
NC1CC1(N)CNC(=S)NCC#C | C#CCNC(=S)NCC1(N)CC1N | false | CCCCC(C)CCC1(C)CC1C | C1CC1 | 198.295 | 56.9472 | -1.4878 | 3 | 4 | 27 | 76.1 |
CC1(C)C2CS(=O)(=O)CC12NN=C | C=NNC12CS(=O)(=O)CC1C2(C)C | false | CCCC12CC(C)(C)CC1C2(C)C | O=S1(=O)CC2CC2C1 | 202.279 | 51.3405 | 0.0148 | 4 | 1 | 27 | 58.53 |
CC=C1CC(C)(C)ON1S(N)(=O)=O | CC=C1CC(C)(C)ON1S(N)(=O)=O | true | CCC1CC(C)(C)CC1C(C)(C)C | C=C1CCON1 | 206.267 | 48.4842 | 0.5096 | 3 | 1 | 27 | 72.63 |
CCCC1OS(=O)(=O)C(C#N)C1=C | C=C1C(CCC)OS(=O)(=O)C1C#N | false | CCCC1CC(C)(C)C(CC)C1C | C=C1COS(=O)(=O)C1 | 201.247 | 47.2418 | 0.96348 | 4 | 0 | 24 | 67.16 |
CC1(C)C2CC(=N)N(N)C(=S)NC12 | CC1(C)C2CC(=N)N(N)C(=S)NC21 | false | CC1CC2C(CC(C)C1C)C2(C)C | N=C1CC2CC2NC(=S)N1 | 198.295 | 55.1628 | 0.44217 | 3 | 3 | 27 | 65.14 |
O=C1SN(CCC2CN2)N=C1C#N | N#Cc1nn(CCC2CN2)sc1=O | false | CCC1CC(CCC2CC2)CC1C | O=c1cnn(CCC2CN2)s1 | 196.235 | 47.4967 | -0.46162 | 6 | 1 | 21 | 80.62 |
CC(=NO)C(C)=C(C#C)S(N)(=O)=O | C#CC(=C(C)C(C)=NO)S(N)(=O)=O | false | CCC(C)C(C)C(CC)C(C)(C)C | 202.235 | 49.5357 | 0.0322 | 4 | 2 | 23 | 92.75 | |
CCN1CCC2(O)CS(=O)(=O)N=C12 | CCN1CCC2(O)CS(=O)(=O)N=C12 | true | CCC1CCC2(C)CC(C)(C)CC12 | O=S1(=O)CC2CCNC2=N1 | 204.251 | 48.0356 | -0.815 | 4 | 1 | 25 | 69.97 |
CNC(C(=O)C=O)C1=CC(O)=CS1 | CNC(C(=O)C=O)c1cc(O)cs1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1ccsc1 | 199.231 | 48.8555 | 0.4822 | 5 | 2 | 22 | 66.4 |
COC1(CS(=O)(=O)NN)CNC1C | COC1(CS(=O)(=O)NN)CNC1C | true | CCC(C)(C)CC1(CC)CCC1C | C1CNC1 | 209.271 | 48.3146 | -1.8436 | 5 | 3 | 28 | 93.45 |
NS(=O)(=O)C12CC(C1)OC2=CC#N | N#CC=C1OC2CC1(S(N)(=O)=O)C2 | false | CCCC1CC2CC1(C(C)(C)C)C2 | C=C1OC2CC1C2 | 200.219 | 43.6412 | -0.38622 | 4 | 1 | 21 | 93.18 |
CCC(OC)C1=C(CC=C)C=NS1 | C=CCc1cnsc1C(CC)OC | false | CCCC1CCCC1C(CC)CC | c1cnsc1 | 197.303 | 56.056 | 2.9691 | 3 | 0 | 28 | 22.12 |
CON1C=C(SC1=N)C(=C)CCN | C=C(CCN)c1cn(OC)c(=N)s1 | false | CCCC(C)C1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 199.279 | 53.3731 | 0.44947 | 5 | 2 | 26 | 64.03 |
COC1=CC2=C(N=CN1)C(N)=NS2 | COC1=Cc2snc(N)c2N=CN1 | false | CCC1CCCC2C(C)CCC2C1 | C1=Cc2sncc2N=CN1 | 196.235 | 52.8001 | 0.9331 | 6 | 2 | 21 | 72.53 |
CC1(CN1)C(CC=C)C1=CC=CS1 | C=CCC(c1cccs1)C1(C)CN1 | false | CCCC(C1CCCC1)C1(C)CC1 | c1csc(CC2CN2)c1 | 193.315 | 58.2817 | 2.7697 | 2 | 1 | 28 | 21.94 |
CC1(CNC1)OC1=NS(=O)(=O)C=N1 | CC1(OC2=NS(=O)(=O)C=N2)CNC1 | false | CC1(C)CCC(CC2(C)CCC2)C1 | O=S1(=O)C=NC(OC2CNC2)=N1 | 203.223 | 47.2065 | -0.9074 | 5 | 1 | 22 | 80.12 |
CON=CCC=CC1=NN=C(N)S1 | CON=CCC=Cc1nnc(N)s1 | false | CCCCCCCC1CCC(C)C1 | c1nncs1 | 198.251 | 53.4734 | 1.1558 | 6 | 1 | 23 | 73.39 |
CN1C2C1C1(OC2(C)S1(=O)=O)C#C | C#CC12OC(C)(C3C1N3C)S2(=O)=O | false | CCC12CC(C)(C3C(C)C31)C2(C)C | O=S1(=O)C2OC1C1NC12 | 199.231 | 45.3128 | -0.8267 | 4 | 0 | 22 | 46.38 |
CC1CNS(=O)(=O)C2(C#C)C1N2C | C#CC12C(C(C)CNS1(=O)=O)N2C | false | CCC12C(C)C1C(C)CCC2(C)C | O=S1(=O)NCCC2NC21 | 200.263 | 49.2015 | -0.801 | 3 | 1 | 25 | 49.18 |
CC1(CC(=C)C2=CSC=C12)C(N)=O | C=C1CC(C)(C(N)=O)c2cscc21 | false | CC1CC(C)(C(C)C)C2CCCC12 | C=C1CCc2cscc21 | 193.271 | 54.5164 | 1.908 | 2 | 1 | 24 | 43.09 |
NCC1OC2=NSC=C2C(C=C)=C1 | C=CC1=CC(CN)Oc2nscc21 | false | CCC1CC(CC)C2CCCC2C1 | C1=Cc2csnc2OC1 | 194.259 | 53.7584 | 1.4322 | 4 | 1 | 23 | 48.14 |
C=CC1(CNC1S(=O)(=O)C#C)C#C | C#CC1(C=C)CNC1S(=O)(=O)C#C | false | CCC(C)(C)C1CCC1(CC)CC | C1CNC1 | 195.243 | 51.0065 | -0.2732 | 3 | 1 | 22 | 46.17 |
O=C1NC=NN1C1=NC=C(S1)C#C | C#Cc1cnc(-n2nc[nH]c2=O)s1 | false | CCC1CCC(C2CCCC2C)C1 | O=c1[nH]cnn1-c1nccs1 | 192.203 | 47.7917 | -0.0016 | 5 | 1 | 17 | 63.57 |
CC1=C2N(SC3=NCCN23)C=C1O | Cc1c(O)cn2c1N1CCN=C1S2 | false | CC1CC2CC3CCCC3C2C1C | c1cc2n(c1)SC1=NCCN12 | 195.247 | 53.4708 | 1.18802 | 5 | 1 | 22 | 40.76 |
CCC1=C(C=N)C(O)S(=O)(=O)NN1 | CCC1=C(C=N)C(O)S(=O)(=O)NN1 | true | CCC1CCC(C)(C)C(C)C1CC | O=S1(=O)CC=CNN1 | 205.239 | 47.2987 | -0.94393 | 5 | 4 | 24 | 102.28 |
COC(=N)NC=CC1=CSC(=N)N1 | COC(=N)NC=Cc1csc(=N)[nH]1 | false | CCC(C)CCCC1CCC(C)C1 | N=c1[nH]ccs1 | 198.251 | 51.4298 | 0.69714 | 4 | 4 | 23 | 84.75 |
OC12C(CC1=O)CN1CS(=O)(=O)C21 | O=C1CC2CN3CS(=O)(=O)C3C12O | false | CC1CC2CC3CC(C)(C)C3C12C | O=C1CC2CN3CS(=O)(=O)C3C12 | 203.219 | 42.3446 | -1.6659 | 5 | 1 | 22 | 74.68 |
CC12C3NC4CC1N(C4)C3S2(=O)=O | CC12C3NC4CC1N(C4)C3S2(=O)=O | true | CC1(C)C2C3CC4CC3C1(C)C2C4 | O=S1(=O)C2C3NC4CC2N(C4)C31 | 200.263 | 46.9355 | -1.0721 | 4 | 1 | 25 | 49.41 |
OCC(C#C)N1C=C(Cl)C(CO)=C1 | C#CC(CO)n1cc(Cl)c(CO)c1 | false | CCC1CC(C(CC)CC)CC1C | c1cc[nH]c1 | 199.637 | 50.3206 | 0.8004 | 3 | 2 | 23 | 45.39 |
CC1=NN(C(=O)C1)C1=CC(C)=NS1 | CC1=NN(c2cc(C)ns2)C(=O)C1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=C1CC=NN1c1ccns1 | 195.247 | 52.063 | 1.56412 | 4 | 0 | 22 | 45.56 |
CC(C)C1C2CNN=C2CS1(=O)=O | CC(C)C1C2CNN=C2CS1(=O)=O | true | CC(C)C1C2CCCC2CC1(C)C | O=S1(=O)CC2=NNCC2C1 | 202.279 | 51.3405 | 0.0148 | 4 | 1 | 27 | 58.53 |
CC=CC1C(C2CC2)N1C(=S)NN | CC=CC1C(C2CC2)N1C(=S)NN | true | CCCC1C(C(C)CC)C1C1CC1 | C1CC1C1CN1 | 197.307 | 56.8741 | 0.7735 | 2 | 2 | 28 | 41.06 |
CCOC=C(C)OS(=O)(=O)C=CN | CCOC=C(C)OS(=O)(=O)C=CN | true | CCCCC(C)CC(C)(C)CCC | 207.251 | 48.7152 | 0.6605 | 5 | 1 | 26 | 78.62 | |
CCN1CC=C(C=C)C(C)NC1=S | C=CC1=CCN(CC)C(=S)NC1C | false | CCC1CCC(CC)C(C)CC1C | S=C1NCC=CCN1 | 196.319 | 60.7227 | 1.6973 | 1 | 1 | 29 | 15.27 |
ON(C=N)C=C1C=CC2=C1C=CS2 | N=CN(O)C=C1C=Cc2sccc21 | false | CCC(C)CC1CCC2CCCC21 | C=C1C=Cc2sccc21 | 192.243 | 53.7392 | 2.41407 | 3 | 2 | 21 | 47.32 |
OS(=O)(=O)C(=O)C(=C)CCC1CN1 | C=C(CCC1CN1)C(=O)S(=O)(=O)O | false | CC(CCC1CC1)C(C)C(C)(C)C | C1CN1 | 205.235 | 46.7203 | -0.291 | 4 | 2 | 24 | 93.38 |
CN(C)N1C2=CSC=C2NS1(=O)=O | CN(C)N1c2cscc2NS1(=O)=O | false | CC(C)C1C2CCCC2CC1(C)C | O=S1(=O)Nc2cscc2N1 | 219.291 | 53.0275 | 0.7014 | 4 | 1 | 22 | 52.65 |
CC(=CCS(=O)(=O)NN)N(O)C=O | CC(=CCS(=O)(=O)NN)N(O)C=O | true | CCC(C)C(C)CCC(C)(C)CC | 209.227 | 44.5564 | -1.4691 | 5 | 3 | 24 | 112.73 | |
CCCON=C(C)N1CCNC1=S | CCCON=C(C)N1CCNC1=S | true | CCCCCC(C)C1CCCC1C | S=C1NCCN1 | 201.295 | 56.6587 | 0.9365 | 3 | 1 | 28 | 36.86 |
CC12CC(CC3=C1N=NS3)(N2)C#C | C#CC12Cc3snnc3C(C)(C1)N2 | false | CCC12CC3CCCC3C(C)(C1)C2 | C1c2snnc2C2CC1N2 | 191.259 | 50.2817 | 0.6747 | 4 | 1 | 22 | 37.81 |
O=CC=CN1CCC1C1=NSC=C1 | O=CC=CN1CCC1c1ccsn1 | false | CCCCC1CCC1C1CCCC1 | c1cc(C2CCN2)ns1 | 194.259 | 51.382 | 1.6025 | 4 | 0 | 23 | 33.2 |
CC1=C(C=C(S1)C#N)C1=NSN=N1 | Cc1sc(C#N)cc1-c1nnsn1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1cc(-c2nnsn2)cs1 | 208.271 | 50.469 | 1.8417 | 6 | 0 | 17 | 62.46 |
CNN1SN=C2C1=NC1CC1C2=C | C=C1C2=NSN(NC)C2=NC2CC12 | false | CCC1CCC2C(C)C3CC3CC12 | C=C1C2=NSNC2=NC2CC12 | 194.263 | 54.3947 | 0.7974 | 5 | 1 | 23 | 39.99 |
CON1C=CC=C1C1OCS1(=O)=O | COn1cccc1C1OCS1(=O)=O | false | CCC1CCCC1C1CCC1(C)C | O=S1(=O)COC1c1ccc[nH]1 | 203.219 | 44.5488 | -0.0524 | 5 | 0 | 22 | 57.53 |
C=C1C2NS(=O)(=O)N(C=O)C1C=C2 | C=C1C2C=CC1N(C=O)S(=O)(=O)N2 | false | CCC1C2CCC(CC1(C)C)C2C | C=C1C2C=CC1NS(=O)(=O)N2 | 200.219 | 45.8145 | -0.844 | 3 | 1 | 21 | 66.48 |
CC1CCC(COS(=O)(=O)C=C)N1 | C=CS(=O)(=O)OCC1CCC(C)N1 | false | CCC(C)(C)CCC1CCC(C)C1 | C1CCNC1 | 205.279 | 50.6885 | 0.6168 | 4 | 1 | 28 | 55.4 |
CC(C)OC1CCCONS1(=O)=O | CC(C)OC1CCCONS1(=O)=O | true | CC(C)CC1CCCCCC1(C)C | O=S1(=O)CCCCON1 | 209.267 | 47.2505 | 0.3823 | 4 | 1 | 28 | 64.63 |
CCC1(C)NC1CN(O)C(=S)NC | CCC1(C)NC1CN(O)C(=S)NC | true | CCC(C)C(C)CC1CC1(C)CC | C1CN1 | 203.311 | 55.7699 | 0.3224 | 3 | 3 | 30 | 57.44 |
CC(N)(C#C)C1NCC2=C1N=CS2 | C#CC(C)(N)C1NCc2scnc21 | false | CCC(C)(C)C1CCC2CCCC21 | c1nc2c(s1)CNC2 | 193.275 | 53.1201 | 0.638 | 4 | 2 | 24 | 50.94 |
CN1C=NC=NCC2=CSC1=C2C | Cc1c2csc1N(C)C=NC=NC2 | false | CC1CCCCCC2CCC1C2C | C1=NC=NCc2csc(c2)N1 | 193.275 | 58.147 | 2.06292 | 4 | 0 | 24 | 27.96 |
CCC1OS(=O)(=O)N2C=CCCC12 | CCC1OS(=O)(=O)N2C=CCCC12 | true | CCC1CC(C)(C)C2CCCCC12 | O=S1(=O)OCC2CCC=CN21 | 203.263 | 48.0848 | 1.0181 | 3 | 0 | 26 | 46.61 |
CCC1(CCN)ONS(=O)(=O)C1N | CCC1(CCN)ONS(=O)(=O)C1N | true | CCCC1(CC)CCC(C)(C)C1C | O=S1(=O)CCON1 | 209.271 | 47.8093 | -1.3666 | 5 | 3 | 28 | 107.44 |
CC#CC1=CN2OCC(N)C2=C1Cl | CC#Cc1cn2c(c1Cl)C(N)CO2 | false | CCCC1CC2CCC(C)C2C1C | c1cc2n(c1)OCC2 | 196.637 | 50.3694 | 0.9549 | 3 | 1 | 22 | 40.18 |
CC1(O)C2COC(C(=O)C2)S1(=O)=O | CC1(O)C2COC(C(=O)C2)S1(=O)=O | true | CC1CC2CCC1C(C)(C)C2(C)C | O=C1CC2COC1S(=O)(=O)C2 | 206.219 | 42.3976 | -0.945 | 5 | 1 | 23 | 80.67 |
O=CC=CCOCC1CCS1(=O)=O | O=CC=CCOCC1CCS1(=O)=O | true | CCCCCCCC1CCC1(C)C | O=S1(=O)CCC1 | 204.247 | 48.2148 | -0.0548 | 4 | 0 | 25 | 60.44 |
CON(C=O)C(CN)C1=NSC=C1 | CON(C=O)C(CN)c1ccsn1 | false | CCC(CC)C(CC)C1CCCC1 | c1cnsc1 | 201.251 | 48.8214 | 0.1627 | 5 | 1 | 24 | 68.45 |
COC1=CC=C(C1)C1=C(C)N=NS1 | COC1=CC=C(c2snnc2C)C1 | false | CCC1CCC(C2CCCC2C)C1 | C1=CCC(c2cnns2)=C1 | 194.259 | 52.332 | 2.16392 | 4 | 0 | 23 | 35.01 |
OS(=O)(=O)CC1=CN=C(C=C)C1=O | C=CC1=NC=C(CS(=O)(=O)O)C1=O | false | CCC1CCC(CC(C)(C)C)C1C | O=C1C=CN=C1 | 201.203 | 47.1376 | -0.0322 | 4 | 1 | 20 | 83.8 |
CC1C2CC(O2)C1C1=C(Cl)C=CS1 | CC1C2CC(O2)C1c1sccc1Cl | false | CC1CCCC1C1C2CC(C2)C1C | c1csc(C2CC3CC2O3)c1 | 214.717 | 54.512 | 3.2923 | 2 | 0 | 24 | 9.23 |
C=CC1OC1S(=O)(=O)C1CCCC1 | C=CC1OC1S(=O)(=O)C1CCCC1 | true | CCC1CC1C(C)(C)C1CCCC1 | O=S(=O)(C1CCCC1)C1CO1 | 202.275 | 50.0338 | 1.2547 | 3 | 0 | 27 | 46.67 |
CCOC(=C)C1=NC(=O)SN1N=C | C=Nn1sc(=O)nc1C(=C)OCC | false | CCCC(C)C1CC(C)CC1CC | O=c1nc[nH]s1 | 199.235 | 51.981 | 0.7757 | 6 | 0 | 22 | 56.48 |
COC1C(C)C=CCC2=NSN=C12 | COC1c2nsnc2CC=CC1C | false | CCC1C(C)CCCC2CCCC21 | C1=CCc2nsnc2CC1 | 196.275 | 51.667 | 1.974 | 4 | 0 | 25 | 35.01 |
OC1COS(=O)(=O)C2=COCC=C12 | O=S1(=O)OCC(O)C2=CCOC=C21 | false | CC1CCC(C)(C)C2CCCCC12 | O=S1(=O)OCCC2=CCOC=C21 | 204.203 | 42.9966 | -0.4947 | 5 | 1 | 21 | 72.83 |
CC1CN2C=NNC(=S)N2C2CC12 | CC1CN2C=NNC(=S)N2C2CC12 | true | CC1CC2CCCC(C)C2C2CC12 | S=C1NN=CN2CCC3CC3N12 | 196.279 | 53.8297 | 0.375 | 3 | 1 | 25 | 30.87 |
OC1C=C(NS1(=O)=O)C(=O)NC=N | N=CNC(=O)C1=CC(O)S(=O)(=O)N1 | false | CCCC(C)C1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 205.195 | 43.0717 | -2.15503 | 5 | 4 | 20 | 119.35 |
COC1=NNCC(C1)C1=NC=NS1 | COC1=NNCC(c2ncns2)C1 | false | CCC1CCCC(C2CCCC2)C1 | C1=NNCC(c2ncns2)C1 | 198.251 | 49.7137 | 0.5749 | 6 | 1 | 23 | 59.4 |
CC1=C(OC(C)(CO)CO)C=CS1 | Cc1sccc1OC(C)(CO)CO | false | CCC(C)(CC)CC1CCCC1C | c1ccsc1 | 202.275 | 52.2606 | 1.17862 | 4 | 2 | 27 | 49.69 |
CCC1=CC2C(N)C2N1C(=S)NC | CCC1=CC2C(N)C2N1C(=S)NC | true | CCC(C)C1C(CC)CC2C(C)C21 | C1=CC2CC2N1 | 197.307 | 57.1241 | 0.4259 | 2 | 2 | 28 | 41.29 |
CCC1(C)N=C2N=CSN2NC1C | CCC1(C)N=C2N=CSN2NC1C | true | CCC1(C)CC2CCCC2CC1C | C1=NC2=NCCNN2S1 | 198.295 | 56.6507 | 1.4099 | 5 | 1 | 27 | 39.99 |
NC1(C=CC2CN2)C=CNS1(=O)=O | NC1(C=CC2CN2)C=CNS1(=O)=O | true | CC1(C)CCCC1(C)CCC1CC1 | O=S1(=O)NC=CC1C=CC1CN1 | 201.251 | 49.0446 | -1.3839 | 4 | 3 | 24 | 94.13 |
CCCC1=C(NS(=O)(=O)CO1)C=O | CCCC1=C(C=O)NS(=O)(=O)CO1 | false | CCCC1CCC(C)(C)CC1CC | O=S1(=O)COC=CN1 | 205.235 | 46.0055 | 0.1041 | 4 | 1 | 24 | 72.47 |
CC#CC(CO)N=C1NN=C(C)S1 | CC#CC(CO)N=c1[nH]nc(C)s1 | false | CCCC(CC)CC1CCC(C)C1 | N=c1[nH]ncs1 | 197.263 | 51.0885 | 0.06452 | 4 | 2 | 24 | 61.27 |
O=C1C2=CSN=C2C2CCN3CC123 | O=C1c2csnc2C2CCN3CC123 | false | CC1C2CCCC2C2CCC3CC312 | O=C1c2csnc2C2CCN3CC123 | 192.243 | 48.1065 | 0.8811 | 4 | 0 | 21 | 32.97 |
CCCC(CO)CC(=O)S(N)(=O)=O | CCCC(CO)CC(=O)S(N)(=O)=O | true | CCCC(CC)CC(C)C(C)(C)C | 209.267 | 48.215 | -0.3998 | 4 | 2 | 28 | 97.46 | |
CC1CC(=C)CC1(C)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)CC(=C)CC1C | false | CCC(C)(C)C1(C)CC(C)CC1C | C=C1CCCC1 | 200.303 | 55.0598 | 2.2895 | 2 | 0 | 29 | 34.14 |
O=S1(=O)CCN=C(NC1C#C)C#N | C#CC1NC(C#N)=NCCS1(=O)=O | false | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)CCN=CNC1 | 197.219 | 47.4585 | -1.11422 | 5 | 1 | 20 | 82.32 |
CN1CC(C)(C)C2=C1SN=C2NN | CN1CC(C)(C)c2c(NN)nsc21 | false | CCC1CCC2C(C)CC(C)(C)C12 | c1nsc2c1CCN2 | 198.295 | 56.2201 | 1.1561 | 5 | 2 | 27 | 54.18 |
OC1CC(NC(=O)CC#C)S1(=O)=O | C#CCC(=O)NC1CC(O)S1(=O)=O | false | CCCC(C)CC1CC(C)C1(C)C | O=S1(=O)CCC1 | 203.219 | 44.9243 | -1.4111 | 4 | 2 | 22 | 83.47 |
O=CC1N(CS1(=O)=O)C1=NCC=C1 | O=CC1N(C2=NCC=C2)CS1(=O)=O | false | CCC1C(C2CCCC2)CC1(C)C | O=S1(=O)CN(C2=NCC=C2)C1 | 200.219 | 46.9198 | -0.8324 | 5 | 0 | 21 | 66.81 |
CC1(CC1O)C1=CCNN1C(N)=S | CC1(C2=CCNN2C(N)=S)CC1O | false | CC(C)C1CCCC1C1(C)CC1C | C1=C(C2CC2)NNC1 | 199.279 | 53.4409 | -0.295 | 3 | 3 | 26 | 61.52 |
O=CC12NC(CS1(=O)=O)C=CC2=O | O=CC12NC(C=CC1=O)CS2(=O)=O | false | CCC12CC(CCC1C)CC2(C)C | O=C1C=CC2CS(=O)(=O)C1N2 | 201.203 | 43.6525 | -1.5929 | 5 | 1 | 20 | 80.31 |
CC1=C2C(O)C3(CC3C2=CS1)C=O | Cc1scc2c1C(O)C1(C=O)CC21 | false | CCC12CC1C1CCC(C)C1C2C | c1scc2c1CC1CC21 | 194.255 | 49.8708 | 1.77612 | 3 | 1 | 23 | 37.3 |
CC(C#C)C1=CC2=C(OC=C2Cl)S1 | C#CC(C)c1cc2c(Cl)coc2s1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 210.685 | 56.349 | 3.8844 | 2 | 0 | 20 | 13.14 |
CN(C1CNCS(=O)(=O)C1)C(C)=O | CC(=O)N(C)C1CNCS(=O)(=O)C1 | false | CC(C)C(C)C1CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 206.267 | 48.8885 | -1.1912 | 4 | 1 | 27 | 66.48 |
C=NOCCCCN1SN=CC1=N | C=NOCCCCn1sncc1=N | false | CCCCCCCC1CCCC1C | N=c1cns[nH]1 | 200.267 | 50.6937 | 0.83647 | 6 | 1 | 25 | 63.26 |
CN1C2CCC(=C)C2N(C=N)C1=S | C=C1CCC2C1N(C=N)C(=S)N2C | false | CCC1C(C)C(C)C2CCC(C)C12 | C=C1CCC2NC(=S)NC12 | 195.291 | 56.9337 | 1.21297 | 2 | 1 | 26 | 30.33 |
COC1CCN(C)N(C1)C(=S)NO | COC1CCN(C)N(C(=S)NO)C1 | false | CCC1CCC(C)C(C(C)CC)C1 | C1CCNNC1 | 205.283 | 52.2702 | -0.1824 | 4 | 2 | 28 | 47.97 |
CC(O)C1C(C)ON(C1C)C(N)=S | CC(O)C1C(C)ON(C(N)=S)C1C | false | CC(C)C1CC(C)C(C(C)C)C1C | C1CNOC1 | 204.295 | 53.8042 | 0.2512 | 3 | 2 | 29 | 58.72 |
OC1CC2OC22CONC(=S)NC12 | OC1CC2OC23CONC(=S)NC13 | false | CC1CCCC23CC2CC(C)C3C1 | S=C1NOCC23OC2CCC3N1 | 202.235 | 46.8372 | -1.3335 | 4 | 3 | 23 | 66.05 |
CCS(=O)(=O)N(CC(N)C#C)C=N | C#CC(N)CN(C=N)S(=O)(=O)CC | false | CCC(C)CC(CC)C(C)(C)CC | 203.267 | 51.7589 | -0.79433 | 4 | 2 | 26 | 87.25 | |
OC1(C#C)C2CC(=O)CS(=O)(=O)C12 | C#CC1(O)C2CC(=O)CS(=O)(=O)C21 | false | CCC1(C)C2CC(C)CC(C)(C)C21 | O=C1CC2CC2S(=O)(=O)C1 | 200.215 | 44.4716 | -1.2633 | 4 | 1 | 21 | 71.44 |
ON(C=N)C1=CSC(C#N)=C1C#C | C#Cc1c(N(O)C=N)csc1C#N | false | CCC(C)C1CCC(CC)C1CC | c1ccsc1 | 191.215 | 50.0182 | 1.40375 | 4 | 2 | 18 | 71.11 |
CCC1(NC(=O)C1O)C1=CSN=N1 | CCC1(c2csnn2)NC(=O)C1O | false | CCC1(C2CCCC2)CC(C)C1C | O=C1CC(c2csnn2)N1 | 199.235 | 46.0275 | -0.3659 | 5 | 2 | 22 | 75.11 |
O=C1OC=C2C1C=CCNS2(=O)=O | O=C1OC=C2C1C=CCNS2(=O)=O | true | CC1CCC2C1CCCCC2(C)C | O=C1OC=C2C1C=CCNS2(=O)=O | 201.203 | 43.7275 | -0.51 | 4 | 1 | 20 | 72.47 |
CCC1=C(NC(=N)CCO)SN=N1 | CCc1nnsc1NC(=N)CCO | false | CCCC(C)CC1CCCC1CC | c1csnn1 | 200.267 | 52.3392 | 0.87207 | 5 | 3 | 25 | 81.89 |
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