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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1CCN2C3C2S(=O)(=O)C1C3=C | C=C1C2C3N2CCN(C)C1S3(=O)=O | false | CC1CCC2C3C(C)C1C(C)(C)C23 | C=C1C2C3N2CCNC1S3(=O)=O | 200.263 | 48.7598 | -0.7472 | 4 | 0 | 25 | 40.39 |
NC1CC(=O)NC11CC2=NSC=C12 | NC1CC(=O)NC12Cc1nscc12 | false | CC1CC(C)C2(C1)CC1CCCC12 | O=C1CCC2(Cc3nscc32)N1 | 195.247 | 48.2311 | -0.2583 | 4 | 2 | 22 | 68.01 |
CNC(C=CC)C1=C(C)SC(C)=N1 | CC=CC(NC)c1nc(C)sc1C | false | CCCC(CC)C1CC(C)CC1C | c1cscn1 | 196.319 | 58.2027 | 2.59654 | 3 | 1 | 29 | 24.92 |
CC(=CC1=CNC2=C1N=NS2)N=O | CC(=Cc1c[nH]c2snnc12)N=O | false | CCC(C)CC1CCC2CCCC21 | c1cc2nnsc2[nH]1 | 194.219 | 51.2117 | 2.1466 | 5 | 1 | 19 | 71 |
CC(C)(NNS(N)(=O)=O)C1COC1 | CC(C)(NNS(N)(=O)=O)C1COC1 | true | CC(C)(C)CCC(C)(C)C1CCC1 | C1COC1 | 209.271 | 47.7666 | -1.2909 | 4 | 3 | 28 | 93.45 |
CC(C)(C=CC#C)C1=NC(=O)SN1 | C#CC=CC(C)(C)c1nc(=O)s[nH]1 | false | CCCCC(C)(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 194.259 | 53.7337 | 1.2984 | 3 | 1 | 23 | 45.75 |
CC(=O)C1C(O)C1C1=NSC=C1O | CC(=O)C1C(O)C1c1nscc1O | false | CC(C)C1C(C)C1C1CCCC1C | c1cc(C2CC2)ns1 | 199.231 | 46.6976 | 0.512 | 5 | 2 | 22 | 70.42 |
O=COC1CNN2C(CS2(=O)=O)C1 | O=COC1CNN2C(C1)CS2(=O)=O | false | CCCC1CCC2C(C1)CC2(C)C | O=S1(=O)CC2CCCNN21 | 206.223 | 42.9705 | -1.5497 | 5 | 1 | 23 | 75.71 |
CN=C1C(C(O)C2CN12)S(N)(=O)=O | CN=C1C(S(N)(=O)=O)C(O)C2CN12 | false | CCC1C2CC2C(C)C1C(C)(C)C | N=C1CCC2CN12 | 205.239 | 46.755 | -2.2695 | 4 | 2 | 24 | 95.76 |
CC#CC=C(N)C1=CN=CC=C1Cl | CC#CC=C(N)c1cnccc1Cl | false | CCCCC(C)C1CCCCC1C | c1ccncc1 | 192.649 | 54.8614 | 2.0579 | 2 | 1 | 22 | 38.91 |
CC1CC2C3CCC(O)C23S1(=O)=O | CC1CC2C3CCC(O)C32S1(=O)=O | false | CC1CC2C3CCC(C)C32C1(C)C | O=S1(=O)CCC2C3CCCC321 | 202.275 | 47.9506 | 0.3329 | 3 | 1 | 27 | 54.37 |
CNN=C1CNN(C)S(=O)(=O)C1C | CNN=C1CNN(C)S(=O)(=O)C1C | true | CCCC1CCC(C)C(C)(C)C1C | N=C1CNNS(=O)(=O)C1 | 206.271 | 50.6422 | -1.2699 | 5 | 2 | 27 | 73.8 |
N=CNC=CC=CC1=CNC(=O)S1 | N=CNC=CC=Cc1c[nH]c(=O)s1 | false | CCCCCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 195.247 | 55.0331 | 1.15997 | 3 | 3 | 22 | 68.74 |
COC1C2C3CC3C3=C(SC=N3)C12 | COC1C2c3scnc3C3CC3C12 | false | CCC1C2C3CCCC3C3CC3C12 | c1nc2c(s1)C1CC1C1CC21 | 193.271 | 49.99 | 1.9886 | 3 | 0 | 24 | 22.12 |
NC1=CN(NC=O)C2=C1C=C(O)S2 | Nc1cn(NC=O)c2sc(O)cc12 | false | CCCC1CC(C)C2CC(C)CC12 | c1cc2ccsc2[nH]1 | 197.219 | 51.3169 | 0.6905 | 5 | 3 | 20 | 80.28 |
CS(=O)(=O)C1CCOCON=CN1 | CS(=O)(=O)C1CCOCON=CN1 | true | CC(C)(C)C1CCCCCCCC1 | C1=NOCOCCCN1 | 208.239 | 46.7805 | -0.7156 | 6 | 1 | 25 | 76.99 |
CN1C(C#C)C(NC1=S)C(=O)NO | C#CC1C(C(=O)NO)NC(=S)N1C | false | CCC(C)C1CC(C)C(C)C1CC | S=C1NCCN1 | 199.235 | 49.8349 | -1.3179 | 3 | 3 | 22 | 64.6 |
COC1=C(CO)S(=O)(=O)NC=CC1 | COC1=C(CO)S(=O)(=O)NC=CC1 | true | CCC1CCCCC(C)(C)C1CC | O=S1(=O)C=CCC=CN1 | 205.235 | 46.9333 | -0.3265 | 4 | 2 | 24 | 75.63 |
COC1=NC=CC(C2COC2)=C1Cl | COc1nccc(C2COC2)c1Cl | false | CCC1CCCC(C2CCC2)C1C | c1cc(C2COC2)ccn1 | 199.637 | 49.359 | 1.8574 | 3 | 0 | 23 | 31.35 |
C=COC1=C(CS(=O)(=O)C1=C)C=C | C=COC1=C(C=C)CS(=O)(=O)C1=C | false | CCCC1C(CC)CC(C)(C)C1C | C=C1C=CCS1(=O)=O | 198.243 | 51.4318 | 1.5287 | 3 | 0 | 23 | 43.37 |
N=CN(C=O)C1CC2=CSC=C2C1 | N=CN(C=O)C1Cc2cscc2C1 | false | CCC(CC)C1CC2CCCC2C1 | c1scc2c1CCC2 | 194.259 | 52.2017 | 1.28077 | 3 | 1 | 23 | 44.16 |
NC1CC=CC1C#CCS(O)(=O)=O | NC1CC=CC1C#CCS(=O)(=O)O | false | CC1CCCC1CCCC(C)(C)C | C1=CCCC1 | 201.247 | 49.414 | -0.219 | 3 | 2 | 24 | 80.39 |
CN1N(C(=O)SC1=N)C(C)(C)C=C | C=CC(C)(C)n1c(=O)sc(=N)n1C | false | CCC(C)(C)C1C(C)CC(C)C1C | N=c1[nH][nH]c(=O)s1 | 199.279 | 52.9237 | 0.64887 | 5 | 1 | 26 | 50.78 |
CC1CCCCOCS(=O)(=O)NN1 | CC1CCCCOCS(=O)(=O)NN1 | true | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)COCCCCCNN1 | 208.283 | 49.3232 | -0.0431 | 4 | 2 | 29 | 67.43 |
OCC(=C)COC1=CC(C=C)=NS1 | C=Cc1cc(OCC(=C)CO)sn1 | false | CCC(C)CCC1CCC(CC)C1 | c1cnsc1 | 197.259 | 53.9258 | 1.7134 | 4 | 1 | 24 | 42.35 |
CC1(CN)CC(=NO)C2=CSN=C12 | CC1(CN)CC(=NO)c2csnc21 | false | CCC1CC(C)(CC)C2CCCC12 | N=C1CCc2nscc21 | 197.263 | 51.4609 | 0.9415 | 5 | 2 | 24 | 71.5 |
CCC(=O)NC(=S)NC(C)=CC=O | CCC(=O)NC(=S)NC(C)=CC=O | true | CCCC(C)CC(C)CC(C)CC | 200.263 | 53.9884 | 0.4898 | 3 | 2 | 25 | 58.2 | |
NC(=N)C1=CCN=C2SC=CN2C1 | N=C(N)C1=CCN=C2SC=CN2C1 | false | CC(C)C1CCCC2CCCC2C1 | C1=CCN2C=CSC2=NC1 | 194.263 | 55.7361 | 0.73837 | 4 | 2 | 23 | 65.47 |
CC(=O)CC1CC2=C(CO1)SC=C2 | CC(=O)CC1Cc2ccsc2CO1 | false | CC(C)CC1CCC2CCCC2C1 | c1cc2c(s1)COCC2 | 196.271 | 51.898 | 2.1685 | 3 | 0 | 25 | 26.3 |
CC(NC(N)=N)C1=C(N)SC(C)=C1 | Cc1cc(C(C)NC(=N)N)c(N)s1 | false | CC(C)CC(C)C1CC(C)CC1C | c1ccsc1 | 198.295 | 56.9332 | 1.18279 | 3 | 4 | 27 | 87.92 |
NC1=C(C#C)C(Cl)=C(NC2CC2)N1 | C#Cc1c(N)[nH]c(NC2CC2)c1Cl | false | CCC1C(C)CC(CC2CC2)C1C | c1c[nH]c(NC2CC2)c1 | 195.653 | 54.7948 | 1.8059 | 2 | 3 | 23 | 53.84 |
C=C1CCC(=O)C(O1)S(=O)(=O)C=O | C=C1CCC(=O)C(S(=O)(=O)C=O)O1 | false | CCC(C)(C)C1CC(C)CCC1C | C=C1CCC(=O)CO1 | 204.203 | 43.9243 | -0.1893 | 5 | 0 | 21 | 77.51 |
CON=C(N)S(=O)(=O)N1C(C)C1C | CON=C(N)S(=O)(=O)N1C(C)C1C | true | CCCC(C)C(C)(C)C1C(C)C1C | C1CN1 | 207.255 | 48.3142 | -0.7151 | 4 | 1 | 26 | 84.76 |
COC1=CC(C)=C(C)S(=O)(=O)CC1 | COC1=CC(C)=C(C)S(=O)(=O)CC1 | true | CCC1CCC(C)(C)C(C)C(C)C1 | O=S1(=O)C=CC=CCC1 | 202.275 | 51.8698 | 1.6291 | 3 | 0 | 27 | 43.37 |
N=CN1CC1C12CC1OS(=O)(=O)O2 | N=CN1CC1C12CC1OS(=O)(=O)O2 | true | CCC1CC1C12CC1CC(C)(C)C2 | O=S1(=O)OC2CC2(C2CN2)O1 | 204.207 | 41.5035 | -0.91963 | 5 | 1 | 21 | 79.46 |
CC(C=C)=CC(=C)S(=O)(=O)C(O)=O | C=CC(C)=CC(=C)S(=O)(=O)C(=O)O | false | CCC(C)CC(C)C(C)(C)C(C)C | 202.231 | 50.0386 | 1.7252 | 3 | 1 | 23 | 71.44 | |
OCC1CC(O)C2=C1N=C(S2)C#N | N#Cc1nc2c(s1)C(O)CC2CO | false | CCC1CC2C(C)CC(CC)C2C1 | c1nc2c(s1)CCC2 | 196.231 | 46.2326 | 0.52778 | 5 | 2 | 21 | 77.14 |
CCOC(CC)C1=C(CC)C=NS1 | CCOC(CC)c1sncc1CC | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 199.319 | 56.15 | 3.1931 | 3 | 0 | 30 | 22.12 |
OC12C=CS(=O)(=O)C3C1OC2C3=C | C=C1C2OC3C1S(=O)(=O)C=CC23O | false | CC1C2C3CC1C3(C)CCC2(C)C | C=C1C2OC3C2C=CS(=O)(=O)C13 | 200.215 | 44.5986 | -0.6346 | 4 | 1 | 21 | 63.6 |
CC1CC2C(C1)N2C1=NNC(=N)S1 | CC1CC2C(C1)N2c1n[nH]c(=N)s1 | false | CC1CCC(C2C3CC(C)CC32)C1 | N=c1[nH]nc(N2C3CCCC32)s1 | 196.279 | 50.7724 | 0.93777 | 4 | 2 | 25 | 55.54 |
CC1CNC2=C(CC1C)NSC2=O | CC1CNc2c([nH]sc2=O)CC1C | false | CC1CCC2C(C)CCC2CC1C | O=c1s[nH]c2c1NCCCC2 | 198.291 | 55.4614 | 1.6766 | 3 | 2 | 27 | 44.89 |
OC(=O)CC1=CN2C(CS2(=O)=O)=N1 | O=C(O)Cc1cn2c(n1)CS2(=O)=O | false | CC(C)CC1CC2CC(C)(C)C2C1 | O=S1(=O)Cc2nccn21 | 202.191 | 41.5886 | -0.7983 | 5 | 1 | 19 | 89.26 |
OS(=O)(=O)C1C2NCC2NC1C#N | N#CC1NC2CNC2C1S(=O)(=O)O | false | CCC1CC2CCC2C1C(C)(C)C | C1CC2NCC2N1 | 203.223 | 43.452 | -1.92142 | 5 | 3 | 22 | 102.22 |
CC1C(C)C1C1=NC(CN)=C(C)S1 | Cc1sc(C2C(C)C2C)nc1CN | false | CCC1CC(C2C(C)C2C)CC1C | c1csc(C2CC2)n1 | 196.319 | 55.8114 | 2.27962 | 3 | 1 | 29 | 38.91 |
C=C1C2OC2C2C=CCC2S1(=O)=O | C=C1C2OC2C2C=CCC2S1(=O)=O | true | CC1C2CC2C2CCCC2C1(C)C | C=C1C2OC2C2C=CCC2S1(=O)=O | 198.243 | 47.7558 | 0.6406 | 3 | 0 | 23 | 46.67 |
NC1CC(C1)C1=C(SC=C1)C1CN1 | NC1CC(c2ccsc2C2CN2)C1 | false | CC1CC(C2CCCC2C2CC2)C1 | c1cc(C2CCC2)c(C2CN2)s1 | 194.303 | 55.0131 | 1.5971 | 3 | 2 | 27 | 47.96 |
CC1=CN(C(C)=N1)S(=O)(=O)NC=N | Cc1cn(S(=O)(=O)NC=N)c(C)n1 | false | CCCC(C)(C)C1CC(C)CC1C | c1c[nH]cn1 | 202.239 | 47.9382 | -0.21049 | 5 | 2 | 23 | 87.84 |
CNC(=S)N1NCC(=C)CC1C=O | C=C1CNN(C(=S)NC)C(C=O)C1 | false | CCC(C)C1CCC(C)CC1CC | C=C1CCNNC1 | 199.279 | 55.1084 | -0.1753 | 3 | 2 | 26 | 44.37 |
ON1SC=C(C1=O)C12CC1C=CC2 | O=c1c(C23CC=CC2C3)csn1O | false | CC1CCC(C23CCCC2C3)C1C | O=c1[nH]scc1C12CC=CC1C2 | 195.243 | 49.3055 | 1.3647 | 4 | 1 | 22 | 42.23 |
OC12CN3C=NCC13C=CS2(=O)=O | O=S1(=O)C=CC23CN=CN2CC31O | false | CC1(C)CCC23CCCC2CC13C | O=S1(=O)C=CC23CN=CN2CC31 | 200.219 | 45.8056 | -1.2866 | 5 | 1 | 21 | 69.97 |
CN=C1NC(=CS1)C1CN(C)C1=O | CN=c1[nH]c(C2CN(C)C2=O)cs1 | false | CCC1CCC(C2CC(C)C2C)C1 | N=c1[nH]c(C2CNC2=O)cs1 | 197.263 | 50.5347 | 0.1623 | 3 | 1 | 24 | 48.46 |
N=C1NC=NC=COC2=CN=C1S2 | N=C1NC=NC=COc2cnc1s2 | false | CC1CCCCCCC2CCC1C2 | N=C1NC=NC=COc2cnc1s2 | 194.219 | 50.3384 | 0.94997 | 5 | 2 | 19 | 70.36 |
CC1=NC(CO)C=CNC(=S)N1N | CC1=NC(CO)C=CNC(=S)N1N | true | CCC1CCCC(C)C(C)C(C)C1 | S=C1NC=CCN=CN1 | 200.267 | 54.8829 | -0.6568 | 4 | 3 | 25 | 73.88 |
CC1CN2CCC=CN2C(=S)NO1 | CC1CN2CCC=CN2C(=S)NO1 | true | CC1CCC(C)C2CCCCC2C1 | S=C1NOCCN2CCC=CN12 | 199.279 | 53.4497 | 0.631 | 3 | 1 | 26 | 27.74 |
C=C1OC2=CSN=C2C(=O)ON=C1 | C=C1C=NOC(=O)c2nscc2O1 | false | CC1CCCC(C)C2CCCC2C1 | C=C1C=NOC(=O)c2nscc2O1 | 196.187 | 45.7895 | 1.1918 | 6 | 0 | 17 | 60.78 |
O=S1(=O)OC23CNN=C2C=CC1C3 | O=S1(=O)OC23CNN=C2C=CC1C3 | true | CC1(C)CC23CCCC2CCC1C3 | O=S1(=O)OC23CNN=C2C=CC1C3 | 200.219 | 45.7185 | -0.6271 | 5 | 1 | 21 | 67.76 |
CC1C=CC2NS(=O)(=O)CCC12C | CC1C=CC2NS(=O)(=O)CCC12C | true | CC1CCC2CC(C)(C)CCC12C | O=S1(=O)CCC2CC=CC2N1 | 201.291 | 51.7385 | 0.8903 | 2 | 1 | 28 | 46.17 |
CCC1C(C)CCC1CNC(N)=S | CCC1C(C)CCC1CNC(N)=S | true | CCC1C(C)CCC1CCC(C)C | C1CCCC1 | 200.351 | 60.4571 | 1.8919 | 1 | 2 | 33 | 38.05 |
CCC#CC1=CCNC(=S)N1C=O | CCC#CC1=CCNC(=S)N1C=O | true | CCCCC1CCCC(C)C1CC | S=C1NC=CCN1 | 194.259 | 54.6537 | 0.6302 | 2 | 1 | 23 | 32.34 |
CS(=O)(=O)C1NN=CC2C=CCC12 | CS(=O)(=O)C1NN=CC2C=CCC21 | false | CC(C)(C)C1CCCC2CCCC21 | C1=CC2C=NNCC2C1 | 200.263 | 50.9965 | 0.1384 | 4 | 1 | 25 | 58.53 |
NC1(CC1)C1NC1S(=O)(=O)NC=O | NC1(C2NC2S(=O)(=O)NC=O)CC1 | false | CCCC(C)(C)C1CC1C1(C)CC1 | C1CC1C1CN1 | 205.239 | 44.9836 | -2.1486 | 5 | 3 | 24 | 111.2 |
CC(C)C1CC1N=C1NSC(=O)N1 | CC(C)C1CC1N=c1[nH]sc(=O)[nH]1 | false | CC1CCC(CC2CC2C(C)C)C1 | O=c1[nH]c(=NC2CC2)[nH]s1 | 199.279 | 51.5864 | 0.7097 | 3 | 2 | 26 | 61.01 |
C=C(C1=CCC(=O)C1)C1=CN=CS1 | C=C(C1=CCC(=O)C1)c1cncs1 | false | CC1CCC(C(C)C2CCCC2)C1 | C=C(C1=CCC(=O)C1)c1cncs1 | 191.255 | 53.472 | 2.4456 | 3 | 0 | 22 | 29.96 |
CNC1=C(C(C)C=O)C(=O)N(C)S1 | CNc1sn(C)c(=O)c1C(C)C=O | false | CCC(C)C1C(CC)CC(C)C1C | O=c1ccs[nH]1 | 200.263 | 53.5857 | 0.7909 | 5 | 1 | 25 | 51.1 |
CCCN(CC#CC=O)C(=S)NC | CCCN(CC#CC=O)C(=S)NC | true | CCCCCC(CCC)C(C)CC | 198.291 | 57.3617 | 0.405 | 2 | 1 | 27 | 32.34 | |
CC=CC(=O)CN=C1NC(=O)NS1 | CC=CC(=O)CN=c1[nH]c(=O)[nH]s1 | false | CCCC(C)CCC1CCC(C)C1 | N=c1[nH]c(=O)[nH]s1 | 199.235 | 49.5414 | -0.1896 | 4 | 2 | 22 | 78.08 |
CCC12CC1C(CN)NC(=S)N2O | CCC12CC1C(CN)NC(=S)N2O | true | CCC1CC(C)C(C)C2(CC)CC12 | S=C1NCC2CC2N1 | 201.295 | 53.3306 | 0.0617 | 3 | 3 | 28 | 61.52 |
COC(C=C)S(=O)(=O)C(=O)CC#C | C#CCC(=O)S(=O)(=O)C(C=C)OC | false | CCCC(C)C(C)(C)C(CC)CC | 202.231 | 48.3708 | 0.1096 | 4 | 0 | 23 | 60.44 | |
NS(=O)(=O)C12CC1(O)CC(C2)C#C | C#CC1CC2(O)CC2(S(N)(=O)=O)C1 | false | CCC1CC2(C)CC2(C(C)(C)C)C1 | C1CC2CC2C1 | 201.247 | 46.962 | -0.8083 | 3 | 2 | 24 | 80.39 |
NCC(=CCO)C1NC(=S)NC1=N | N=C1NC(=S)NC1C(=CCO)CN | false | CCCC(CC)C1CC(C)CC1C | N=C1CNC(=S)N1 | 200.267 | 54.6073 | -1.31263 | 4 | 5 | 25 | 94.16 |
CCC1=C2NS(=O)(=O)C(=O)C2CC1 | CCC1=C2NS(=O)(=O)C(=O)C2CC1 | true | CCC1CCC2C1CC(C)(C)C2C | O=C1C2CCC=C2NS1(=O)=O | 201.247 | 47.1035 | 0.5201 | 3 | 1 | 24 | 63.24 |
ClC1=C(OC=C1)N=C1CC=CCN1 | Clc1ccoc1N=C1CC=CCN1 | false | CC1CCCC1CC1CCCCC1 | C1=CCC(=Nc2ccco2)NC1 | 196.637 | 52.5727 | 2.5125 | 2 | 1 | 22 | 37.53 |
OC1=CN=C2NS(=O)(=O)NCC2=C1 | O=S1(=O)NCc2cc(O)cnc2N1 | false | CC1CCC2CC(C)(C)CCC2C1 | O=S1(=O)NCc2cccnc2N1 | 201.207 | 45.284 | -0.4529 | 4 | 3 | 20 | 91.32 |
CC(C)=NN1C2C(N)C2ONC1=S | CC(C)=NN1C(=S)NOC2C(N)C21 | false | CC(C)CC1C(C)CCC2C(C)C12 | S=C1NOC2CC2N1 | 200.267 | 52.9921 | -0.418 | 4 | 2 | 25 | 62.88 |
CC1NC(=S)N2C=C(OC=C1)C=N2 | CC1C=COc2cnn(c2)C(=S)N1 | false | CC1CCCC2CCC(C2)C(C)C1 | S=C1NCC=COc2cnn1c2 | 195.247 | 52.5887 | 0.9003 | 4 | 1 | 22 | 39.08 |
CC12CC3C4C(C14)C(C3=C)S2(=O)=O | C=C1C2CC3(C)C4C2C4C1S3(=O)=O | false | CC1C2CC3(C)C4C2C4C1C3(C)C | C=C1C2CC3C4C2C4C1S3(=O)=O | 196.271 | 48.8298 | 0.994 | 2 | 0 | 25 | 34.14 |
CC(N)C1=NSC(CNCCO)=N1 | CC(N)c1nsc(CNCCO)n1 | false | CCCCCC1CCC(C(C)C)C1 | c1ncsn1 | 202.283 | 51.3039 | -0.3603 | 6 | 3 | 27 | 84.06 |
CCCC1=C(Cl)C=C(N)N1NC=N | CCCc1c(Cl)cc(N)n1NC=N | false | CCCC1C(C)CC(C)C1CCC | c1cc[nH]c1 | 200.673 | 55.9938 | 1.82677 | 3 | 3 | 26 | 66.83 |
CC(CCC1CNC1)CNC(N)=S | CC(CCC1CNC1)CNC(N)=S | true | CC(C)CCC(C)CCC1CCC1 | C1CNC1 | 201.339 | 59.5458 | 0.4553 | 2 | 3 | 32 | 50.08 |
O=S1(=O)CN2C1=CC1=CC=NN=C21 | O=S1(=O)Cn2c1cc1ccnnc12 | false | CC1(C)CC2C3CCCCC3CC21 | O=S1(=O)Cn2c1cc1ccnnc12 | 195.203 | 44.7138 | 0.1761 | 5 | 0 | 18 | 64.85 |
CN1C(=S)N2CC2C(C#C)C11CC1 | C#CC1C2CN2C(=S)N(C)C12CC2 | false | CCC1C2CC2C(C)C(C)C12CC2 | S=C1NC2(CC2)CC2CN12 | 192.287 | 55.143 | 0.6829 | 1 | 0 | 25 | 6.25 |
CC(C)=C(C#N)C1CC2=CSC=C12 | CC(C)=C(C#N)C1Cc2cscc21 | false | CCC(C(C)C)C1CC2CCCC21 | c1scc2c1CC2 | 189.283 | 54.751 | 3.24778 | 2 | 0 | 24 | 23.79 |
C=NOCS(=O)(=O)C1(CCO1)C#C | C#CC1(S(=O)(=O)CON=C)CCO1 | false | CCCCC(C)(C)C1(CC)CCC1 | C1COC1 | 203.219 | 46.5538 | -0.2593 | 5 | 0 | 22 | 64.96 |
CC1=NNC(=O)S(=O)(=O)C1(C)C=C | C=CC1(C)C(C)=NNC(=O)S1(=O)=O | false | CCC1(C)C(C)CCC(C)C1(C)C | O=C1NN=CCS1(=O)=O | 202.235 | 49.1625 | 0.445 | 4 | 1 | 23 | 75.6 |
NC(=S)N(O)CC1(CC1C#N)C#N | N#CC1CC1(C#N)CN(O)C(N)=S | false | CCC1CC1(CC)CC(C)C(C)C | C1CC1 | 196.235 | 47.0439 | -0.02534 | 4 | 2 | 21 | 97.07 |
COC1C2C(O)C2CC(O)S1(=O)=O | COC1C2C(O)C2CC(O)S1(=O)=O | true | CCC1C2C(C)C2CC(C)C1(C)C | O=S1(=O)CCC2CC2C1 | 208.235 | 43.3274 | -1.2973 | 5 | 2 | 25 | 83.83 |
CC(O)C1OC(=C)C2(CN2)S1(=O)=O | C=C1OC(C(C)O)S(=O)(=O)C12CN2 | false | CC(C)C1CC(C)C2(CC2)C1(C)C | C=C1OCS(=O)(=O)C12CN2 | 205.235 | 45.3473 | -1.0485 | 5 | 2 | 24 | 85.54 |
CNC(C)C(OC=C)C1=NN=NS1 | C=COC(c1nnns1)C(C)NC | false | CCCC(C(C)CC)C1CCCC1 | c1nnns1 | 200.267 | 50.2487 | 0.7422 | 6 | 1 | 25 | 59.93 |
CC(C)(N)C#CC(=N)N(O)C(N)=S | CC(C)(N)C#CC(=N)N(O)C(N)=S | true | CC(C)C(C)C(C)CCC(C)(C)C | 200.267 | 54.18 | -0.36083 | 4 | 4 | 25 | 99.36 | |
CC1OCC(=C)C2=CSC(C)=C2O1 | C=C1COC(C)Oc2c1csc2C | false | CC1CCC(C)C2CCC(C)C2C1 | C=C1COCOc2cscc21 | 196.271 | 54.132 | 2.82472 | 3 | 0 | 25 | 18.46 |
O=S1(=O)NNC2CC3CC(O1)C2O3 | O=S1(=O)NNC2CC3CC(O1)C2O3 | true | CC1(C)CCC2CC3CC(C1)C2C3 | O=S1(=O)NNC2CC3CC(O1)C2O3 | 206.223 | 41.7472 | -1.346 | 5 | 2 | 23 | 76.66 |
CC1NCCC(C#C)C2=C1N=CS2 | C#CC1CCNC(C)c2ncsc21 | false | CCC1CCCC(C)C2CCCC12 | c1nc2c(s1)CCCNC2 | 192.287 | 54.7227 | 1.9142 | 3 | 1 | 25 | 24.92 |
CN=C1C=C2OCCC2N1C(N)=S | CN=C1C=C2OCCC2N1C(N)=S | true | CCC1CC2CCCC2C1C(C)C | N=C1C=C2OCCC2N1 | 197.263 | 54.4234 | 0.2467 | 3 | 1 | 24 | 50.85 |
CNCC1=C(NC(=O)C=C)SC=C1 | C=CC(=O)Nc1sccc1CNC | false | CCCC1CCCC1CC(C)CC | c1ccsc1 | 196.275 | 55.9094 | 1.592 | 3 | 2 | 25 | 41.13 |
ON=C1NC2=C(S1)C1CC1OCO2 | ON=c1[nH]c2c(s1)C1CC1OCO2 | false | CCC1CC2CCCC3CC3C2C1 | N=c1[nH]c2c(s1)C1CC1OCO2 | 200.219 | 43.7452 | 0.5885 | 5 | 2 | 21 | 66.84 |
COC=C(C1COC1=O)S(C)(=O)=O | COC=C(C1COC1=O)S(C)(=O)=O | true | CCCC(C1CCC1C)C(C)(C)C | O=C1CCO1 | 206.219 | 44.3848 | -0.3082 | 5 | 0 | 23 | 69.67 |
CN1OCC(C(=O)C(N)=N)S1(=O)=O | CN1OCC(C(=O)C(=N)N)S1(=O)=O | false | CC(C)C(C)C1CCC(C)C1(C)C | O=S1(=O)CCON1 | 207.211 | 43.3439 | -1.93313 | 5 | 2 | 22 | 113.55 |
CCCNC1=NC2=C(S1)C1CC1O2 | CCCNc1nc2c(s1)C1CC1O2 | false | CCCCC1CC2CC3CC3C2C1 | c1nc2c(s1)C1CC1O2 | 196.275 | 52.6687 | 2.2133 | 4 | 1 | 25 | 34.15 |
CC1C2C1N(NC2CN)C(=S)NO | CC1C2C(CN)NN(C(=S)NO)C12 | false | CCC(C)C1CC(CC)C2C(C)C12 | C1NNC2CC12 | 202.283 | 51.7793 | -0.9679 | 4 | 4 | 27 | 73.55 |
CC1C2NCCN1C1=C2C(Cl)=CO1 | CC1C2NCCN1c1occ(Cl)c12 | false | CC1CCC2C3CCCC(C3C)C12 | c1cc2c(o1)N1CCNC2C1 | 198.653 | 51.2697 | 1.7858 | 3 | 1 | 24 | 28.41 |
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