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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=C)S(=O)(=O)C(CO)C#CC | C=C(OC)S(=O)(=O)C(C#CC)CO | false | CCCC(CC)C(C)(C)C(C)CC | 204.247 | 49.3926 | -0.097 | 4 | 1 | 25 | 63.6 | |
CC1C=C(C)C(=C)C2OS(=O)(=O)C12 | C=C1C(C)=CC(C)C2C1OS2(=O)=O | false | CC1CC(C)C2C(CC2(C)C)C1C | C=C1C=CCC2C1OS2(=O)=O | 200.259 | 49.6418 | 1.2358 | 3 | 0 | 25 | 43.37 |
O=CC1=CCS(=O)(=O)C(=O)NCC1 | O=CC1=CCS(=O)(=O)C(=O)NCC1 | true | CCC1CCCC(C)C(C)(C)CC1 | O=C1NCCC=CCS1(=O)=O | 203.219 | 45.9495 | -0.3602 | 4 | 1 | 22 | 80.31 |
CC(=O)N1CC=CNC(=O)S1(=O)=O | CC(=O)N1CC=CNC(=O)S1(=O)=O | true | CC(C)C1CCCCC(C)C1(C)C | O=C1NC=CCNS1(=O)=O | 204.207 | 43.9785 | -0.5984 | 4 | 1 | 21 | 83.55 |
CN=CN(C)OC1=C(N)SC(C)=C1 | CN=CN(C)Oc1cc(C)sc1N | false | CCCC(C)CC1CC(C)CC1C | c1ccsc1 | 199.279 | 56.2754 | 1.52242 | 4 | 1 | 26 | 50.85 |
CC1NC(=S)N(N=C1)C1CC=CC1 | CC1C=NN(C2CC=CC2)C(=S)N1 | false | CC1CCC(C2CCCC2)C(C)C1 | S=C1NCC=NN1C1CC=CC1 | 195.291 | 57.6887 | 1.2694 | 2 | 1 | 26 | 27.63 |
COC=C(C1CN1)N1SC(=O)N=C1 | COC=C(C1CN1)n1cnc(=O)s1 | false | CCCC(C1CC1)C1CCC(C)C1 | C=C(C1CN1)n1cnc(=O)s1 | 199.235 | 49.4467 | -0.2786 | 6 | 1 | 22 | 66.06 |
OCC1CCN2SC(=O)C(=N)N2C1 | N=c1c(=O)sn2n1CC(CO)CC2 | false | CCC1CCC2CC(C)C(C)C2C1 | N=c1c(=O)sn2n1CCCC2 | 201.251 | 47.6165 | -0.79703 | 6 | 2 | 24 | 71.01 |
CC1OCC2=C1S(=O)(=O)C1CC2O1 | CC1OCC2=C1S(=O)(=O)C1CC2O1 | true | CC1CCC2C3CC(C3)C(C)(C)C12 | O=S1(=O)C2=C(COC2)C2CC1O2 | 202.231 | 44.6378 | 0.2026 | 4 | 0 | 23 | 52.6 |
OC1=CSC2=C1N(OC2)C(=N)C#N | N#CC(=N)N1OCc2scc(O)c21 | false | CCC(C)C1CCC2CCC(C)C21 | c1cc2c(s1)CON2 | 195.203 | 46.5915 | 1.20615 | 5 | 2 | 18 | 80.34 |
CN1C(=O)SC2=C1OC(C#N)=C2C | Cc1c(C#N)oc2c1sc(=O)n2C | false | CCC1CC2C(C)C(C)CC2C1C | O=c1[nH]c2occc2s1 | 194.215 | 48.784 | 1.3731 | 5 | 0 | 19 | 58.93 |
CN1C(=S)NC=C(C#N)N(C)C1=S | CN1C(=S)NC=C(C#N)N(C)C1=S | true | CCC1CCC(C)C(C)C(C)C1C | S=C1NC=CNC(=S)N1 | 212.303 | 57.5537 | 0.38798 | 3 | 1 | 21 | 42.3 |
CC(C)C1CCN1CC1=CSC=C1 | CC(C)C1CCN1Cc1ccsc1 | false | CC(C)C1CCC1CC1CCCC1 | c1cc(CN2CCC2)cs1 | 195.331 | 57.972 | 2.9784 | 2 | 0 | 30 | 3.24 |
C=C1CON=C(N1)S(=O)(=O)CC=O | C=C1CON=C(S(=O)(=O)CC=O)N1 | false | CCCC(C)(C)C1CCCC(C)C1 | C=C1CON=CN1 | 204.207 | 45.5135 | -0.9954 | 6 | 1 | 21 | 84.83 |
CC(C)(CC(O)=O)C#CS(O)(=O)=O | CC(C)(C#CS(=O)(=O)O)CC(=O)O | false | CC(C)CC(C)(C)CCC(C)(C)C | 206.219 | 45.3584 | 0.336 | 3 | 2 | 23 | 91.67 | |
CCC(N)=CS(=O)(=O)C(=O)NC=O | CCC(N)=CS(=O)(=O)C(=O)NC=O | true | CCCC(C)C(C)(C)CC(C)CC | 206.223 | 46.0769 | -0.5227 | 5 | 2 | 23 | 106.33 | |
C=C1N=CNC1C1=NC=C(S1)C#C | C#Cc1cnc(C2NC=NC2=C)s1 | false | CCC1CCC(C2CCCC2C)C1 | C=C1N=CNC1c1nccs1 | 189.243 | 53.5577 | 1.3107 | 4 | 1 | 20 | 37.28 |
CNS(=O)(=O)C1(C=O)C(C)C1C=O | CNS(=O)(=O)C1(C=O)C(C)C1C=O | true | CCC1C(C)C1(CC)C(C)(C)CC | C1CC1 | 205.235 | 45.4925 | -1.0619 | 4 | 1 | 24 | 80.31 |
CC12NC1C#CC#CC1=CC=C2S1 | CC12NC1C#CC#Cc1ccc2s1 | false | CC12CC1CCCCC1CCC2C1 | C1#Cc2ccc(s2)C2NC2C#C1 | 185.251 | 53.2487 | 1.3036 | 2 | 1 | 20 | 21.94 |
CN1C=C2C(SC(CC=O)=C2Cl)=N1 | Cn1cc2c(Cl)c(CC=O)sc2n1 | false | CCCC1CC2CC(C)CC2C1C | c1cc2c[nH]nc2s1 | 214.677 | 53.369 | 2.0296 | 4 | 0 | 20 | 34.89 |
CCN1SC=C2CC(OC)ON=C12 | CCN1SC=C2CC(OC)ON=C21 | false | CCC1CCC2C(CC)CCC2C1 | C1=C2CCON=C2NS1 | 200.263 | 51.988 | 1.5603 | 5 | 0 | 25 | 34.06 |
NCC=C1C2=CSN=C2NOC1=O | NCC=C1C(=O)ONc2nscc21 | false | CCCC1C(C)CCC2CCCC21 | C=C1C(=O)ONc2nscc21 | 197.219 | 48.8601 | 0.3689 | 6 | 2 | 20 | 77.24 |
CC1CCC1C1=C(O)SC(N)=C1C | Cc1c(N)sc(O)c1C1CCC1C | false | CC1CC(C)C(C2CCC2C)C1C | c1cc(C2CCC2)cs1 | 197.303 | 56.2722 | 2.85782 | 3 | 2 | 28 | 46.25 |
NNC(=S)NCCC1(O)CCCC1 | NNC(=S)NCCC1(O)CCCC1 | true | CCC(C)CCCC1(C)CCCC1 | C1CCCC1 | 203.311 | 55.9586 | 0.0194 | 3 | 4 | 30 | 70.31 |
CC1CC(N(C)C)C2=C(C1)SC=N2 | CC1Cc2scnc2C(N(C)C)C1 | false | CC1CC2CCCC2C(C(C)C)C1 | c1nc2c(s1)CCCC2 | 196.319 | 56.027 | 2.3281 | 3 | 0 | 29 | 16.13 |
CC=NOCCNCS(=O)(=O)C#N | CC=NOCCNCS(=O)(=O)C#N | true | CCCCCCCCC(C)(C)CC | 205.239 | 47.5205 | -0.54832 | 6 | 1 | 24 | 91.55 | |
CC=C(C)C(=C)C1=NC(SN1)=NO | C=C(C(C)=CC)c1nc(=NO)s[nH]1 | false | CCC1CCC(C(C)C(C)CC)C1 | N=c1nc[nH]s1 | 197.263 | 52.2792 | 1.7405 | 4 | 2 | 24 | 61.27 |
NC(=S)N1C=CC2C1C1=CSN=C21 | NC(=S)N1C=CC2c3nscc3C21 | false | CC(C)C1CCC2C3CCCC3C12 | C1=CC2c3nscc3C2N1 | 209.299 | 55.3604 | 1.3543 | 3 | 1 | 20 | 42.15 |
CON1C=CC2=C1C=C(S2)C1CO1 | COn1ccc2sc(C3CO3)cc21 | false | CCC1CCC2CC(C3CC3)CC12 | c1cc2sc(C3CO3)cc2[nH]1 | 195.243 | 51.012 | 1.8325 | 4 | 0 | 22 | 26.69 |
O=CNC(=O)CC1=CN=CS1(=O)=O | O=CNC(=O)CC1=CN=CS1(=O)=O | true | CCCC(C)CC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 202.191 | 44.3185 | -1.0528 | 5 | 1 | 19 | 92.67 |
CC(N1CC(O)C1=O)C1=CSC=C1 | CC(c1ccsc1)N1CC(O)C1=O | false | CC1CC(C(C)C2CCCC2)C1C | O=C1CCN1Cc1ccsc1 | 197.259 | 50.4538 | 1.0122 | 3 | 1 | 24 | 40.54 |
CC1=NC2=C(S1)C(CC#N)=C(N)O2 | Cc1nc2oc(N)c(CC#N)c2s1 | false | CCCC1C(C)CC2CC(C)CC21 | c1cc2scnc2o1 | 193.231 | 50.3524 | 1.846 | 5 | 1 | 20 | 75.84 |
NN=CN(C(N)=S)C1=CC(O)CC1 | NN=CN(C(N)=S)C1=CC(O)CC1 | true | CCCC(C(C)C)C1CCC(C)C1 | C1=CCCC1 | 200.267 | 54.6276 | -0.5274 | 4 | 3 | 25 | 87.87 |
CC(OC=CCOS(C)(=O)=O)C=O | CC(C=O)OC=CCOS(C)(=O)=O | false | CCC(C)CCCCCC(C)(C)C | 208.235 | 46.5468 | 0.0803 | 5 | 0 | 25 | 69.67 | |
CCC1(CC(=O)OC1C)NC(N)=S | CCC1(NC(N)=S)CC(=O)OC1C | false | CCC1(CC(C)C)CC(C)CC1C | O=C1CCCO1 | 202.279 | 53.1141 | 0.3038 | 3 | 2 | 27 | 64.35 |
NC1=NC(C2OCOC=C2)=C(O)S1 | Nc1nc(C2C=COCO2)c(O)s1 | false | CC1CC(C)C(C2CCCCC2)C1 | C1=CC(c2cscn2)OCO1 | 200.219 | 47.1092 | 0.99 | 6 | 2 | 21 | 77.6 |
C=NN1C=COC(NC1=S)=CC#C | C#CC=C1NC(=S)N(N=C)C=CO1 | false | CCCC1CCCC(CC)C(C)C1 | C=C1NC(=S)NC=CO1 | 193.231 | 54.2627 | 0.7545 | 3 | 1 | 20 | 36.86 |
NCC1CN1C1=C(Cl)C(=NN1)C#C | C#Cc1n[nH]c(N2CC2CN)c1Cl | false | CCC1CCC(C2CC2CC)C1C | c1cc(N2CC2)[nH]n1 | 196.641 | 51.7211 | 0.1917 | 3 | 2 | 22 | 57.71 |
COC(CC1=C(C)NC(=O)S1)OC | COC(Cc1sc(=O)[nH]c1C)OC | false | CCC(CC)CC1CC(C)CC1C | O=c1[nH]ccs1 | 203.263 | 51.1867 | 0.90622 | 4 | 1 | 26 | 51.32 |
CCOC(=O)C(OC)=CS(C)(=O)=O | CCOC(=O)C(=CS(C)(=O)=O)OC | false | CCCC(C)C(CC)CC(C)(C)C | 208.235 | 46.5688 | 0.0819 | 5 | 0 | 25 | 69.67 | |
CC1CCC(N)(C(C)=C1)S(O)(=O)=O | CC1=CC(C)CCC1(N)S(=O)(=O)O | false | CC1CCC(C)(C(C)(C)C)C(C)C1 | C1=CCCCC1 | 205.279 | 50.622 | 0.9054 | 3 | 2 | 28 | 80.39 |
N#CC12COC(C1)CC1=C2C=NS1 | N#CC12COC(Cc3sncc31)C2 | false | CCC12CCC(CC3CCCC31)C2 | c1nsc2c1C1COC(C2)C1 | 192.243 | 47.466 | 1.24948 | 4 | 0 | 21 | 45.91 |
NN1CCN(C1=S)C1=CC(O)C=C1 | NN1CCN(C2=CC(O)C=C2)C1=S | false | CC1CCC(C2CCC(C)C2C)C1 | S=C1NCCN1C1=CCC=C1 | 197.263 | 53.4272 | -0.4228 | 3 | 2 | 24 | 52.73 |
C(C1=CC=NS1)C1=NC=CCCN1 | C1=CN=C(Cc2ccns2)NCC1 | false | C1CCCC(CC2CCCC2)CC1 | C1=CN=C(Cc2ccns2)NCC1 | 193.275 | 55.0127 | 1.5911 | 4 | 1 | 24 | 37.28 |
OC1(CC2CCC1S(=O)(=O)C2)C#N | N#CC1(O)CC2CCC1S(=O)(=O)C2 | false | CCC1(C)CC2CCC1C(C)(C)C2 | O=S1(=O)CC2CCC1CC2 | 201.247 | 45.4786 | -0.16182 | 4 | 1 | 24 | 78.16 |
CC1(C)C=CC(C)(OS1(=O)=O)C#C | C#CC1(C)C=CC(C)(C)S(=O)(=O)O1 | false | CCC1(C)CCC(C)(C)C(C)(C)C1 | O=S1(=O)CC=CCO1 | 200.259 | 50.4618 | 1.0731 | 3 | 0 | 25 | 43.37 |
CC1=CC2N=CN=CNC2S1(=O)=O | CC1=CC2N=CN=CNC2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)C=CC2N=CN=CNC21 | 199.235 | 50.3725 | -0.3269 | 5 | 1 | 22 | 70.89 |
CCC(=N)NC(=O)CC1=NN=CS1 | CCC(=N)NC(=O)Cc1nncs1 | false | CCC(C)CC(C)CC1CCCC1 | c1nncs1 | 198.251 | 49.7734 | 0.58407 | 5 | 2 | 23 | 78.73 |
OC1CNC2=CS(=O)(=O)N3CC3C12 | O=S1(=O)C=C2NCC(O)C2C2CN21 | false | CC1CCC2CC(C)(C)C3CC3C12 | O=S1(=O)C=C2NCCC2C2CN21 | 202.235 | 44.9963 | -1.5643 | 4 | 2 | 23 | 69.41 |
OC1CC2C(C=C1)N=C1SN=CN21 | OC1C=CC2N=C3SN=CN3C2C1 | false | CC1CCC2CC3CCCC3C2C1 | C1=CC2N=C3SN=CN3C2CC1 | 195.247 | 52.6968 | 0.4061 | 5 | 1 | 22 | 48.19 |
CC1C2OC(=CN)S(=O)(=O)C=CC12 | CC1C2C=CS(=O)(=O)C(=CN)OC12 | false | CCC1CC2C(C)C2CCC1(C)C | C=C1OC2CC2C=CS1(=O)=O | 201.247 | 47.8572 | 0.3372 | 4 | 1 | 24 | 69.39 |
CN1CC2OC3=C(C12)C(C=O)=CS3 | CN1CC2Oc3scc(C=O)c3C21 | false | CCC1CCC2CC3CC(C)C3C12 | c1cc2c(s1)OC1CNC21 | 195.243 | 49.4935 | 1.3081 | 4 | 0 | 22 | 29.54 |
OCC=CN1SC2=C(OC=N2)C1=O | O=c1c2ocnc2sn1C=CCO | false | CCCCC1CC2CCCC2C1C | O=c1[nH]sc2ncoc12 | 198.203 | 48.5618 | 0.514 | 6 | 1 | 19 | 68.26 |
NC1COCC=NN2C=C(Cl)C1=N2 | NC1COCC=Nn2cc(Cl)c1n2 | false | CC1CCCCCC2CC(C)C1C2 | C1=Nn2ccc(n2)CCOC1 | 200.629 | 48.8744 | 0.4004 | 5 | 1 | 22 | 65.43 |
CN(C1CC(CC=C)C1=O)C(N)=S | C=CCC1CC(N(C)C(N)=S)C1=O | false | CCCC1CC(C(C)C(C)C)C1C | O=C1CCC1 | 198.291 | 56.2644 | 0.6955 | 2 | 1 | 27 | 46.33 |
CC1(N)C2=C(ONC1=O)C(Cl)=CS2 | CC1(N)C(=O)NOc2c(Cl)csc21 | false | CC1CCC2C1CCC(C)C2(C)C | O=C1Cc2sccc2ON1 | 218.665 | 49.6391 | 0.999 | 4 | 2 | 20 | 64.35 |
CNC(COC1=C(N)C=NS1)C=C | C=CC(COc1sncc1N)NC | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 199.279 | 55.0661 | 0.8781 | 5 | 2 | 26 | 60.17 |
ON=C(C=C)S(=O)(=O)C(=C)CC=C | C=CCC(=C)S(=O)(=O)C(C=C)=NO | false | CCCC(C)C(C)(C)C(CC)CC | 201.247 | 52.2923 | 1.4647 | 4 | 1 | 24 | 66.73 | |
ON=C1OCC2NC(=S)NC1C2=C | C=C1C2COC(=NO)C1NC(=S)N2 | false | CCC1CCC2CC(C)CC1C2C | C=C1C2COC(=N)C1NC(=S)N2 | 199.235 | 50.7589 | -0.4246 | 4 | 3 | 22 | 65.88 |
OS(=O)(=O)C1(CN2N=CCC12)C=C | C=CC1(S(=O)(=O)O)CN2N=CCC21 | false | CCC1(C(C)(C)C)CC2CCCC21 | C1=NN2CCC2C1 | 202.235 | 48.0796 | -0.1273 | 4 | 1 | 23 | 69.97 |
CC1=CC(CC1N)S(=O)(=O)OC=C | C=COS(=O)(=O)C1C=C(C)C(N)C1 | false | CCCC(C)(C)C1CC(C)C(C)C1 | C1=CCCC1 | 203.263 | 50.3392 | 0.5222 | 4 | 1 | 26 | 69.39 |
CN1CC2OC3C(COS3(=O)=O)C12 | CN1CC2OC3C(COS3(=O)=O)C21 | false | CC1CC2CC3C(CCC3(C)C)C12 | O=S1(=O)OCC2C3NCC3OC21 | 205.235 | 43.4408 | -0.9985 | 5 | 0 | 24 | 55.84 |
CN=C1NC(=C)CN1S(=O)(=O)CN | C=C1CN(S(=O)(=O)CN)C(=NC)N1 | false | CCC1CC(C)CC1C(C)(C)CC | C=C1CNC(=N)N1 | 204.255 | 50.3149 | -1.3629 | 4 | 2 | 25 | 87.79 |
O=S1(=O)OC2CC=CC22CC=CC12 | O=S1(=O)OC2CC=CC23CC=CC31 | false | CC1(C)CC2CCCC23CCCC13 | O=S1(=O)OC2CC=CC23CC=CC31 | 198.243 | 47.5278 | 0.9898 | 3 | 0 | 23 | 43.37 |
CC1(CN1CCN)C1COS1(=O)=O | CC1(C2COS2(=O)=O)CN1CCN | false | CCCC1CC1(C)C1CCC1(C)C | O=S1(=O)OCC1C1CN1 | 206.267 | 47.6922 | -1.252 | 5 | 1 | 27 | 72.4 |
CC(CC(C=C)C1CC1)S(N)(=O)=O | C=CC(CC(C)S(N)(=O)=O)C1CC1 | false | CCC(CC(C)C(C)(C)C)C1CC1 | C1CC1 | 203.307 | 53.5972 | 1.2657 | 2 | 1 | 30 | 60.16 |
CN1CCN2CC2C(N)S(=O)(=O)N1 | CN1CCN2CC2C(N)S(=O)(=O)N1 | true | CC1CCC2CC2C(C)C(C)(C)C1 | O=S1(=O)CC2CN2CCNN1 | 206.271 | 48.0219 | -2.2648 | 5 | 2 | 27 | 78.44 |
S=C1NCC2C(N1)C=C1OC=CC21 | S=C1NCC2C(C=C3OC=CC32)N1 | false | CC1CCC2C(C1)CC1CCCC12 | S=C1NCC2C(C=C3OC=CC32)N1 | 194.259 | 52.8124 | 0.5065 | 2 | 2 | 23 | 33.29 |
C=C(N=CNOC=O)C1=NC=CS1 | C=C(N=CNOC=O)c1nccs1 | false | CCCCCCC(C)C1CCCC1 | c1cscn1 | 197.219 | 49.9247 | 0.8197 | 5 | 1 | 20 | 63.58 |
CC(C#C)N(C(=O)C#C)C(=S)NN | C#CC(=O)N(C(=S)NN)C(C)C#C | false | CCC(C)C(C(C)CC)C(C)CC | 195.247 | 53.8951 | -0.7819 | 3 | 2 | 22 | 58.36 | |
CC1=NSC(C2CN2C=O)=C1C=C | C=Cc1c(C)nsc1C1CN1C=O | false | CCC1CC1C1CCC(C)C1CC | c1cc(C2CN2)sn1 | 194.259 | 52.453 | 1.60762 | 3 | 0 | 23 | 32.97 |
O=C1NC2=CC=CNC(=S)NC2=C1 | O=C1C=C2NC(=S)NC=CC=C2N1 | false | CC1CCCCC2CC(C)CC2C1 | O=C1C=C2NC(=S)NC=CC=C2N1 | 193.231 | 52.3181 | -0.1246 | 2 | 3 | 20 | 53.16 |
N1C2C3C2C2C1C3N2C1=CC=CS1 | c1csc(N2C3C4NC5C3C5C42)c1 | false | C1CCC(C2C3C4CC5C3C5C42)C1 | c1csc(N2C3C4NC5C3C5C42)c1 | 190.271 | 52.0657 | 0.9053 | 3 | 1 | 23 | 15.27 |
OC1C2CN2C(=S)NCC1=NN=C | C=NN=C1CNC(=S)N2CC2C1O | false | CCCC1CCC(C)C2CC2C1C | N=C1CNC(=S)N2CC2C1 | 198.251 | 54.0855 | -1.0238 | 4 | 2 | 23 | 59.99 |
NCC1C2(N)CC2CN(O)S1(=O)=O | NCC1C2(N)CC2CN(O)S1(=O)=O | true | CCC1C(C)(C)C(C)CC2CC21C | O=S1(=O)CC2CC2CN1 | 207.255 | 45.2801 | -1.9343 | 5 | 3 | 26 | 109.65 |
CC1(O)C2CC1N(C2)NS(N)(=O)=O | CC1(O)C2CC1N(NS(N)(=O)=O)C2 | false | CC(C)(C)CC1CC2CC1C2(C)C | C1NC2CC1C2 | 207.255 | 45.4677 | -1.8504 | 4 | 3 | 26 | 95.66 |
CC=C1N(C)S(=O)(=O)C2=CON=C12 | CC=C1c2nocc2S(=O)(=O)N1C | false | CCC1C2CCCC2C(C)(C)C1C | C=C1NS(=O)(=O)c2conc21 | 200.219 | 45.1028 | 0.6695 | 4 | 0 | 21 | 63.41 |
O=C1SN2C3C=CC4CC4C3C2=C1 | O=c1cc2n(s1)C1C=CC3CC3C21 | false | CC1CC2C3CCC4CC4C3C2C1 | O=c1cc2n(s1)C1C=CC3CC3C21 | 191.255 | 51.094 | 1.754 | 3 | 0 | 22 | 22 |
CC1=CN(CC2=CSC=C2C)C=C1 | Cc1ccn(Cc2cscc2C)c1 | false | CC1CCC(CC2CCCC2C)C1 | c1ccn(Cc2ccsc2)c1 | 191.299 | 57.327 | 3.21474 | 2 | 0 | 26 | 4.93 |
CN1CCN(CC2=C1C=NS2)N=C | C=NN1CCN(C)c2cnsc2C1 | false | CCC1CCC(C)C2CCCC2C1 | c1nsc2c1NCCNC2 | 196.279 | 55.343 | 1.0105 | 5 | 0 | 25 | 31.73 |
NN=C1C=NC=C(Cl)C=C1C1CN1 | NN=c1cncc(Cl)cc1C1CN1 | false | CCC1CCCC(C)CC1C1CC1 | N=c1cncccc1C1CN1 | 196.641 | 49.7411 | 0.1537 | 4 | 2 | 22 | 73.21 |
CNC1=C(SC(C(C)N)=C1C)C#C | C#Cc1sc(C(C)N)c(C)c1NC | false | CCC1CC(C(C)C)C(C)C1CC | c1ccsc1 | 194.303 | 59.1401 | 2.09922 | 3 | 2 | 27 | 38.05 |
CC(=C)C(N(C=C)C=O)S(C)(=O)=O | C=CN(C=O)C(C(=C)C)S(C)(=O)=O | false | CCC(CC)C(C(C)C)C(C)(C)C | 203.263 | 51.5458 | 0.5351 | 3 | 0 | 26 | 54.45 | |
OC12CCNC1C(CC=C)S2(=O)=O | C=CCC1C2NCCC2(O)S1(=O)=O | false | CCCC1C2CCCC2(C)C1(C)C | O=S1(=O)CC2NCCC21 | 203.263 | 48.8793 | -0.59 | 4 | 2 | 26 | 66.4 |
CC(=C)C1CC1(C)NNC(=S)NO | C=C(C)C1CC1(C)NNC(=S)NO | false | CCC(C)CCC1(C)CC1C(C)C | C1CC1 | 201.295 | 55.1176 | 0.699 | 3 | 4 | 28 | 56.32 |
O=CC1CCC2CS(=O)(=O)C2OC1 | O=CC1CCC2CS(=O)(=O)C2OC1 | true | CCC1CCC2CC(C)(C)C2CC1 | O=S1(=O)CC2CCCCOC21 | 204.247 | 45.8048 | -0.0174 | 4 | 0 | 25 | 60.44 |
CCNC1=C(OC)N=C(S1)C=NO | CCNc1sc(C=NO)nc1OC | false | CCCC1CC(CC)C(CCC)C1 | c1cscn1 | 201.251 | 52.2102 | 1.3916 | 6 | 2 | 24 | 66.74 |
CON=C1CC2=C(NSC2=N)C1N | CON=C1Cc2c([nH]sc2=N)C1N | false | CCCC1CC2C(C)CCC2C1C | N=C1Cc2[nH]sc(=N)c2C1 | 198.251 | 49.6008 | 0.11397 | 5 | 3 | 23 | 87.25 |
CC1NC1C1(C)NS(=O)(=O)CC=C1 | CC1NC1C1(C)C=CCS(=O)(=O)N1 | false | CC1CC1C1(C)CCCC(C)(C)C1 | O=S1(=O)CC=CC(C2CN2)N1 | 202.279 | 50.8532 | -0.4054 | 3 | 2 | 27 | 68.11 |
CCCC1(C)ONS(=O)(=O)CC1C | CCCC1(C)ONS(=O)(=O)CC1C | true | CCCC1(C)CCC(C)(C)CC1C | O=S1(=O)CCCON1 | 207.295 | 50.4845 | 1.0459 | 3 | 1 | 30 | 55.4 |
CC(C)(C#C)N1SN=C(C=O)C1=N | C#CC(C)(C)n1snc(C=O)c1=N | false | CCC1CCC(C(C)(C)CC)C1C | N=c1cns[nH]1 | 195.247 | 49.5012 | 0.60487 | 5 | 1 | 22 | 58.74 |
CNS(=O)(=O)C1(COC1)OCC#C | C#CCOC1(S(=O)(=O)NC)COC1 | false | CCCCC1(C(C)(C)CC)CCC1 | C1COC1 | 205.235 | 46.3145 | -1.0881 | 4 | 1 | 24 | 64.63 |
CC1NC2C3CN3C1(C#C)S2(=O)=O | C#CC12C(C)NC(C3CN31)S2(=O)=O | false | CCC12C(C)CC(C3CC31)C2(C)C | O=S1(=O)C2NCC1N1CC21 | 198.247 | 47.3635 | -1.2537 | 4 | 1 | 23 | 49.18 |
O=C1N=CC2=C1S(=O)(=O)N=C2C#C | C#CC1=NS(=O)(=O)C2=C1C=NC2=O | false | CCC1CC(C)(C)C2C(C)CCC12 | O=C1N=CC2=C1S(=O)(=O)N=C2 | 194.171 | 45.7128 | -0.7309 | 3 | 0 | 15 | 75.93 |
CC1NN=C2SNC=C2NCC=C1 | CC1C=CCNC2=CNSC2=NN1 | false | CC1CCCCC2CCCC2CC1 | C1=CCNC2=CNSC2=NNC1 | 196.279 | 55.9851 | 0.5302 | 5 | 3 | 25 | 48.45 |
CC1=C2CC(OC=C)=NN2C=C1Cl | C=COC1=Nn2cc(Cl)c(C)c2C1 | false | CCCC1CC2CC(C)C(C)C2C1 | C1=Nn2cccc2C1 | 196.637 | 51.998 | 2.32772 | 3 | 0 | 22 | 26.52 |
CC1=CSC(OC2(C)CCNC2)=C1 | Cc1csc(OC2(C)CCNC2)c1 | false | CC1CCC(CC2(C)CCCC2)C1 | c1csc(OC2CCNC2)c1 | 197.303 | 55.5757 | 2.18732 | 3 | 1 | 28 | 21.26 |
CC1=NOC(C(NC=C)=NN)=C1Cl | C=CNC(=NN)c1onc(C)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1cnoc1 | 200.629 | 50.3071 | 0.98982 | 4 | 2 | 22 | 76.44 |
CC(=C)OCC1CC(=N)NC(=S)N1 | C=C(C)OCC1CC(=N)NC(=S)N1 | false | CC(C)CCC1CC(C)CC(C)C1 | N=C1CCNC(=S)N1 | 199.279 | 55.7671 | 0.75027 | 3 | 3 | 26 | 57.14 |
CC1(O)C(O)CC1C1=C(Cl)C=CO1 | CC1(O)C(O)CC1c1occc1Cl | false | CC1CCCC1C1CC(C)C1(C)C | c1coc(C2CCC2)c1 | 202.637 | 47.7066 | 1.5322 | 3 | 2 | 24 | 53.6 |
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