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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=NN=C1N=CC=C1S(=O)(=O)C#C | C#CS(=O)(=O)C1=CC=NC1=NN=C | false | CCCC1CCCC1C(C)(C)CC | N=C1C=CC=N1 | 195.203 | 51.3118 | -0.0257 | 4 | 0 | 18 | 71.22 |
COC(CN)C1CCC2=C1C=CS2 | COC(CN)C1CCc2sccc21 | false | CCC(CC)C1CCC2CCCC21 | c1cc2c(s1)CCC2 | 197.303 | 55.2324 | 1.7516 | 3 | 1 | 28 | 35.25 |
CC1CC2C1C1CN1N2C(=S)NN | CC1CC2C1C1CN1N2C(=S)NN | true | CCC(C)C1C2CC2C2C(C)CC12 | C1CC2C1NN1CC21 | 198.295 | 53.3131 | -0.326 | 3 | 2 | 27 | 44.3 |
CN1SC(=O)C(=C1)C(=C)C1CNC1 | C=C(c1cn(C)sc1=O)C1CNC1 | false | CC1CC(C)C(C(C)C2CCC2)C1 | C=C(c1c[nH]sc1=O)C1CNC1 | 196.275 | 54.9537 | 0.6794 | 4 | 1 | 25 | 34.03 |
CC1=CC2=C(CC(=O)OC=CC2)S1 | Cc1cc2c(s1)CC(=O)OC=CC2 | false | CC1CCCCC2CC(C)CC2C1 | O=C1Cc2sccc2CC=CO1 | 194.255 | 51.696 | 2.21202 | 3 | 0 | 23 | 26.3 |
CC(C#C)N1N=C(SC1=O)C(C)=C | C#CC(C)n1nc(C(=C)C)sc1=O | false | CCC(C)C1CC(C(C)C)CC1C | O=c1[nH]ncs1 | 194.259 | 54.626 | 1.5321 | 4 | 0 | 23 | 34.89 |
CC12OC(=O)NC1S(=O)(=O)C1NC21 | CC12OC(=O)NC1S(=O)(=O)C1NC12 | false | CC1CC2C(C)(C)C3CC3C2(C)C1 | O=C1NC2C(O1)C1NC1S2(=O)=O | 204.207 | 41.4412 | -1.4627 | 5 | 2 | 21 | 94.41 |
CN(CC1(CO)CNC1)S(C)(=O)=O | CN(CC1(CO)CNC1)S(C)(=O)=O | true | CCC1(CC(C)C(C)(C)C)CCC1 | C1CNC1 | 208.283 | 49.8623 | -1.5403 | 4 | 2 | 29 | 69.64 |
CC1=C(SC(N1)=NN=CCO)C#C | C#Cc1sc(=NN=CCO)[nH]c1C | false | CCCCCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 195.247 | 52.4825 | 0.24472 | 4 | 2 | 22 | 60.74 |
CNC1=CN=C(CCC2(C)CN2)S1 | CNc1cnc(CCC2(C)CN2)s1 | false | CCC1CCC(CCC2(C)CC2)C1 | c1csc(CCC2CN2)n1 | 197.307 | 56.3894 | 1.4793 | 4 | 2 | 28 | 46.86 |
CNCC1=NSC2=C1N(C)NC2=O | CNCc1nsc2c(=O)[nH]n(C)c12 | false | CCCC1CCC2C(C)CC(C)C12 | O=c1[nH][nH]c2cnsc12 | 198.251 | 51.9754 | 0.0425 | 5 | 2 | 23 | 62.71 |
CCC1CC(O1)C1=CN=C(CN)S1 | CCC1CC(c2cnc(CN)s2)O1 | false | CCC1CCC(C2CC(CC)C2)C1 | c1ncc(C2CCO2)s1 | 198.291 | 52.5274 | 1.8418 | 4 | 1 | 27 | 48.14 |
NC1=CSC2=C1N(O)C1=NCCC21 | Nc1csc2c1N(O)C1=NCCC12 | false | CC1CCC2C3CCCC3C(C)C12 | c1cc2c(s1)C1CCN=C1N2 | 195.247 | 52.6569 | 1.4253 | 5 | 2 | 22 | 61.85 |
CC1CC2(CC1C1=CSC=C21)C=O | CC1CC2(C=O)CC1c1cscc12 | false | CCC12CC(C)C(C1)C1CCCC12 | c1scc2c1C1CCC2C1 | 192.283 | 53.2 | 2.7119 | 2 | 0 | 25 | 17.07 |
CCC=NOC1C(C)C1S(O)(=O)=O | CCC=NOC1C(C)C1S(=O)(=O)O | false | CCCCCC1C(C)C1C(C)(C)C | C1CC1 | 207.251 | 48.1566 | 0.6735 | 4 | 1 | 26 | 75.96 |
CCC(=CC1=NSC=C1)C(O)C#C | C#CC(O)C(=Cc1ccsn1)CC | false | CCC(C)C(CC)CC1CCCC1 | c1cnsc1 | 193.271 | 55.2218 | 1.9306 | 3 | 1 | 24 | 33.12 |
N=C1SN=C2OCCCC3CN3N12 | N=c1snc2n1N1CC1CCCO2 | false | CC1CCC2CCCCC3CC3C12 | N=c1snc2n1N1CC1CCCO2 | 198.251 | 47.5597 | -0.08313 | 6 | 1 | 23 | 53.91 |
CCC(=NN=C)C1=CSC(=C1)C#N | C=NN=C(CC)c1csc(C#N)c1 | false | CCCC(CC)C1CCC(CC)C1 | c1ccsc1 | 191.259 | 55.411 | 2.43448 | 4 | 0 | 22 | 48.51 |
CC12COC=CS(=O)(=O)N1CC2=O | CC12COC=CS(=O)(=O)N1CC2=O | true | CC1CC2C(C)(C)CCCCC12C | O=C1CN2C1COC=CS2(=O)=O | 203.219 | 44.1298 | -0.539 | 4 | 0 | 22 | 63.68 |
CC1(CNC(=N)NC(=S)NC1)C#N | CC1(C#N)CNC(=N)NC(=S)NC1 | false | CCC1(C)CCC(C)CC(C)CC1 | N=C1NCCCNC(=S)N1 | 197.267 | 53.1858 | -0.48165 | 3 | 4 | 24 | 83.73 |
CC1=CC2OC(O1)C1=C(N)SC=C21 | CC1=CC2OC(O1)c1c2csc1N | false | CC1CC2CC(C1)C1C(C)CCC21 | C1=CC2OC(O1)c1cscc12 | 195.243 | 50.1404 | 2.3342 | 4 | 1 | 22 | 44.48 |
CC1COC1(C)C1=NSN=C1C#N | CC1COC1(C)c1nsnc1C#N | false | CCC1CCCC1C1(C)CCC1C | c1nsnc1C1CCO1 | 195.247 | 47.092 | 1.29128 | 5 | 0 | 22 | 58.8 |
CC(O)C#CC(=C)S(=O)(=O)CC#N | C=C(C#CC(C)O)S(=O)(=O)CC#N | false | CCCC(C)(C)C(C)CCC(C)C | 199.231 | 47.9966 | -0.17732 | 4 | 1 | 22 | 78.16 | |
CS(=O)(=O)C(CC1=CCOC1)=NO | CS(=O)(=O)C(CC1=CCOC1)=NO | true | CCC(CC1CCCC1)C(C)(C)C | C1=CCOC1 | 205.235 | 47.5843 | 0.1654 | 5 | 1 | 24 | 75.96 |
OCC12CC3CN3NS(=O)(=O)C1O2 | O=S1(=O)NN2CC2CC2(CO)OC21 | false | CCC12CC3CC3CC(C)(C)C1C2 | O=S1(=O)NN2CC2CC2OC21 | 206.223 | 41.8563 | -2.0039 | 5 | 2 | 23 | 81.94 |
CC1CC2CN(C1)CC(=C)S2(=O)=O | C=C1CN2CC(C)CC(C2)S1(=O)=O | false | CC1CC2CC(C)C(C)(C)C(C1)C2 | C=C1CN2CCCC(C2)S1(=O)=O | 201.291 | 52.0688 | 0.6389 | 3 | 0 | 28 | 37.38 |
CCC1(C)COC(=NN)S(=O)(=O)O1 | CCC1(C)COC(=NN)S(=O)(=O)O1 | true | CCC1CCC(C)(CC)CC1(C)C | N=C1OCCOS1(=O)=O | 208.239 | 46.2752 | -0.2386 | 6 | 1 | 25 | 90.98 |
O=C1C=CSN1C=CC1=CSN=N1 | O=c1ccsn1C=Cc1csnn1 | false | CC1CCCC1CCC1CCCC1 | O=c1ccsn1C=Cc1csnn1 | 211.271 | 53.712 | 1.3892 | 6 | 0 | 18 | 47.78 |
CCC(N1C=NCC1C)S(N)(=O)=O | CCC(N1C=NCC1C)S(N)(=O)=O | true | CCC(C1CCCC1C)C(C)(C)C | C1=NCCN1 | 205.283 | 51.8462 | -0.2566 | 4 | 1 | 28 | 75.76 |
NNS(=O)(=O)C1COCC2CCC12 | NNS(=O)(=O)C1COCC2CCC21 | false | CCC(C)(C)C1CCCC2CCC21 | C1CC2CCC2CO1 | 206.267 | 47.0639 | -0.7955 | 4 | 2 | 27 | 81.42 |
CC1C2CC3CCC(O2)S(=O)(=O)C13 | CC1C2CC3CCC(O2)S(=O)(=O)C31 | false | CC1C2CC3CCC(C2)C(C)(C)C31 | O=S1(=O)C2CCC3CC(CC31)O2 | 202.275 | 47.8738 | 0.9445 | 3 | 0 | 27 | 43.37 |
CCC=C(C=C)C1=CSC(C=C)=N1 | C=CC(=CCC)c1csc(C=C)n1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 191.299 | 60.67 | 3.7655 | 2 | 0 | 26 | 12.89 |
NC1C2COC2(C=C)C2=C1SC=C2 | C=CC12OCC1C(N)c1sccc12 | false | CCC12CCC1C(C)C1CCCC12 | c1cc2c(s1)CC1COC21 | 193.271 | 52.5644 | 1.7892 | 3 | 1 | 24 | 35.25 |
CC(C(N)=N)C1=C2CNC2=C(C)S1 | Cc1sc(C(C)C(=N)N)c2c1NC2 | false | CC(C)C(C)C1CC(C)C2CCC21 | c1scc2c1CN2 | 195.291 | 56.7118 | 2.02149 | 3 | 3 | 26 | 61.9 |
CNC1=CC(=O)N2NS(=O)(=O)CC12 | CNC1=CC(=O)N2NS(=O)(=O)CC12 | true | CCC1CC(C)C2CC(C)(C)CC12 | O=C1C=CC2CS(=O)(=O)NN12 | 203.223 | 44.6992 | -1.8515 | 4 | 2 | 22 | 78.51 |
CN=C1N2C(C=NS2(=O)=O)=CC1=C | C=C1C=C2C=NS(=O)(=O)N2C1=NC | false | CCC1C(C)CC2CCC(C)(C)C21 | C=C1C=C2C=NS(=O)(=O)N2C1=N | 197.219 | 49.8328 | 0.0996 | 3 | 0 | 20 | 62.1 |
COC1=C(OC(C)C)C(=CS1)C#N | COc1scc(C#N)c1OC(C)C | false | CCC1CCC(CC)C1CC(C)C | c1ccsc1 | 197.259 | 51.35 | 2.41558 | 4 | 0 | 24 | 42.25 |
O=CC1C2=C(NC=C1C#N)N=NS2 | N#CC1=CNc2nnsc2C1C=O | false | CCC1CCC2CCCC2C1CC | C1=CNc2nnsc2C1 | 192.203 | 46.0327 | 0.65358 | 6 | 1 | 17 | 78.67 |
C=CC(=O)CC1=C(SN=C1)N1CC1 | C=CC(=O)Cc1cnsc1N1CC1 | false | CCC(C)CC1CCCC1C1CC1 | c1cc(N2CC2)sn1 | 194.259 | 53.235 | 1.2607 | 4 | 0 | 23 | 32.97 |
CC=C(CC1CC1)C1=NC(=O)NS1 | CC=C(CC1CC1)c1nc(=O)[nH]s1 | false | CCC(CC1CC1)C1CCC(C)C1 | C=C(CC1CC1)c1nc(=O)[nH]s1 | 196.275 | 53.7267 | 2.0348 | 3 | 1 | 25 | 45.75 |
CC1C(C2CNNC(=S)NC2)N1C | CC1C(C2CNNC(=S)NC2)N1C | true | CC1CCCC(C2C(C)C2C)CC1 | S=C1NCC(C2CN2)CNN1 | 200.311 | 56.2421 | -0.7126 | 3 | 3 | 29 | 39.1 |
CC1CS(=O)(=O)N(CC1=C)C(N)=S | C=C1CN(C(N)=S)S(=O)(=O)CC1C | false | CC(C)C1CC(C)C(C)CC1(C)C | C=C1CCS(=O)(=O)NC1 | 220.319 | 55.5822 | 0.0677 | 3 | 1 | 25 | 63.4 |
COCC1=CC(NC(C)=NO)=CS1 | COCc1cc(NC(C)=NO)cs1 | false | CCCC1CCC(CC(C)CC)C1 | c1ccsc1 | 200.263 | 53.5502 | 2.114 | 4 | 2 | 25 | 53.85 |
CC1CC2CCC3=C(SC=N3)C12N | CC1CC2CCc3ncsc3C12N | false | CC1CC2CCC3CCCC3C12C | c1nc2c(s1)C1CCC1CC2 | 194.303 | 53.5714 | 1.8993 | 3 | 1 | 27 | 38.91 |
CC1=C(SN=C1)C(CN)CNC=O | Cc1cnsc1C(CN)CNC=O | false | CCCCC(CC)C1CCCC1C | c1cnsc1 | 199.279 | 52.7131 | 0.23982 | 4 | 2 | 26 | 68.01 |
C=C1C2CC2CC2=C(SN=C2)C1=C | C=C1C(=C)C2CC2Cc2cnsc21 | false | CC1C(C)C2CC2CC2CCCC21 | C=C1C(=C)C2CC2Cc2cnsc21 | 189.283 | 55.589 | 2.9047 | 2 | 0 | 24 | 12.89 |
O=C1C(OCC11CO1)C1=NSC=N1 | O=C1C(c2ncsn2)OCC12CO2 | false | CC1C(C2CCCC2)CCC12CC2 | O=C1C(c2ncsn2)OCC12CO2 | 198.203 | 42.292 | -0.0525 | 6 | 0 | 19 | 64.61 |
COC1=C(Cl)C=NN1C1=COCO1 | COc1c(Cl)cnn1C1=COCO1 | false | CCC1C(C)CCC1C1CCCC1 | C1=C(n2cccn2)OCO1 | 202.597 | 45.099 | 1.3053 | 5 | 0 | 20 | 45.51 |
NC(=N)C1OCC2=CSC(C#C)=C12 | C#Cc1scc2c1C(C(=N)N)OC2 | false | CCC1CCC2CCC(C(C)C)C12 | c1scc2c1COC2 | 192.243 | 51.6981 | 1.23667 | 3 | 2 | 21 | 59.1 |
C=CCCN1CC(NNC1=S)C#N | C=CCCN1CC(C#N)NNC1=S | false | CCCCC1CC(CC)CCC1C | S=C1NCCNN1 | 196.279 | 54.6574 | 0.14938 | 3 | 2 | 25 | 51.09 |
C=C(C=O)C(C=O)=CC1=NN=NS1 | C=C(C=O)C(C=O)=Cc1nnns1 | false | CCC(C)C(CC)CC1CCCC1 | c1nnns1 | 195.203 | 46.949 | 0.2705 | 6 | 0 | 18 | 72.81 |
CCC(O)C1=C(NC(=O)S1)C=CC | CC=Cc1[nH]c(=O)sc1C(O)CC | false | CCCC1CC(C)CC1C(C)CC | O=c1[nH]ccs1 | 199.275 | 54.8985 | 1.9129 | 3 | 2 | 26 | 53.09 |
CC(C#N)C1=CC2=NN=C(C)N2S1 | Cc1nnc2cc(C(C)C#N)sn12 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2nncn2s1 | 192.247 | 49.629 | 1.7263 | 5 | 0 | 21 | 53.98 |
CC#CC=NOC1=C(Cl)C(C)=NS1 | CC#CC=NOc1snc(C)c1Cl | false | CCCCCCC1CCC(C)C1C | c1cnsc1 | 214.677 | 54.431 | 2.49282 | 4 | 0 | 20 | 34.48 |
CC1C2NS(=O)(=O)NC2C1C(C)=O | CC(=O)C1C(C)C2NS(=O)(=O)NC21 | false | CC(C)C1C(C)C2CC(C)(C)CC21 | O=S1(=O)NC2CCC2N1 | 204.251 | 46.1022 | -0.9839 | 3 | 2 | 25 | 75.27 |
N=C1C2OC2C2=CSC(=NC=O)N12 | N=C1C2OC2c2csc(=NC=O)n21 | false | CCCC1CCC2C3CC3C(C)C12 | N=C1C2OC2c2csc(=N)n21 | 195.203 | 44.6747 | -0.11443 | 5 | 1 | 18 | 70.74 |
CNCC=NNCC1=CSC(=O)S1 | CNCC=NNCc1csc(=O)s1 | false | CCCCCCCC1CCC(C)C1 | O=c1sccs1 | 217.319 | 57.7244 | 0.4646 | 6 | 2 | 24 | 53.49 |
CNC1=CSN=C1C1=CC2OC2C1 | CNc1csnc1C1=CC2OC2C1 | false | CCC1CCCC1C1CC2CC2C1 | C1=C(c2ccsn2)CC2OC12 | 194.259 | 52.9157 | 1.7393 | 4 | 1 | 23 | 37.45 |
OC1CNC2C11OC1CCS2(=O)=O | O=S1(=O)CCC2OC23C(O)CNC31 | false | CC1CCC2C(C)(C)CCC3CC132 | O=S1(=O)CCC2OC23CCNC31 | 205.235 | 43.8053 | -1.7673 | 5 | 2 | 24 | 78.93 |
CC1OC(C=C)C2=C1SC(C=O)=C2 | C=CC1OC(C)c2sc(C=O)cc21 | false | CCC1CC2C(C)CC(CC)C2C1 | c1cc2c(s1)COC2 | 194.255 | 52.1445 | 2.8789 | 3 | 0 | 23 | 26.3 |
CC1=CCCC=CN(N)C(=S)N1N | CC1=CCCC=CN(N)C(=S)N1N | true | CC1CCCCCC(C)C(C)C1C | S=C1NC=CCCC=CN1 | 198.295 | 56.7818 | 0.834 | 3 | 2 | 27 | 58.52 |
CCC1CCNCC1=NNC(N)=S | CCC1CCNCC1=NNC(N)=S | true | CCC1CCCCC1CCC(C)C | N=C1CCCNC1 | 200.311 | 58.6238 | 0.1951 | 3 | 3 | 29 | 62.44 |
O=C1OC2=C(CCC3CNC3C2)S1 | O=c1oc2c(s1)CCC1CNC1C2 | false | CC1CC2CCC3CCC3CC2C1 | O=c1oc2c(s1)CCC1CNC1C2 | 197.259 | 50.1607 | 0.778 | 4 | 1 | 24 | 42.24 |
NC1=C2CCNCC2=C(NC=O)S1 | Nc1sc(NC=O)c2c1CCNC2 | false | CCCC1CC(C)C2CCCCC12 | c1scc2c1CCNC2 | 197.263 | 53.8288 | 0.5443 | 4 | 3 | 24 | 67.15 |
CC1=C2C(N=CNS2(=O)=O)C(=O)C1 | CC1=C2C(N=CNS2(=O)=O)C(=O)C1 | true | CC1CC(C)C2C1CCCC2(C)C | O=C1CC=C2C1N=CNS2(=O)=O | 200.219 | 46.6595 | -0.4369 | 4 | 1 | 21 | 75.6 |
NS(=O)(=O)CC1ON=COC11CC1 | NS(=O)(=O)CC1ON=COC12CC2 | false | CC(C)(C)CC1CCCCC12CC2 | C1=NOCC2(CC2)O1 | 206.223 | 44.3892 | -0.8338 | 5 | 1 | 23 | 90.98 |
NC1(CN(C1)C1CC1)C1=CC=CS1 | NC1(c2cccs2)CN(C2CC2)C1 | false | CC1(C2CCCC2)CC(C2CC2)C1 | c1csc(C2CN(C3CC3)C2)c1 | 194.303 | 54.7794 | 1.3801 | 3 | 1 | 27 | 29.26 |
CN(CC=C)N=C1SC=C(S1)C=O | C=CCN(C)N=c1scc(C=O)s1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1sccs1 | 214.315 | 55.9735 | 1.5556 | 5 | 0 | 23 | 32.67 |
O=S1(=O)CN2N=C(C#C)C(C#N)=C12 | C#Cc1nn2c(c1C#N)S(=O)(=O)C2 | false | CCC1CC2CC(C)(C)C2C1CC | O=S1(=O)Cn2nccc21 | 193.187 | 42.0628 | -0.51912 | 5 | 0 | 16 | 75.75 |
CC1C=C(C)OC2=C1SC(N)=C2C | CC1=CC(C)c2sc(N)c(C)c2O1 | false | CC1CC(C)C2CC(C)C(C)C2C1 | C1=COc2ccsc2C1 | 195.287 | 56.2684 | 3.03842 | 3 | 1 | 26 | 35.25 |
NN1C2CC(OS1(=O)=O)C(=C)C2O | C=C1C2CC(C1O)N(N)S(=O)(=O)O2 | false | CC1C2CC(C1C)C(C)C(C)(C)C2 | C=C1CC2CC1OS(=O)(=O)N2 | 206.223 | 43.371 | -1.5049 | 5 | 2 | 23 | 92.86 |
OCC12CC1N=C1N(N2)SC=C1Cl | OCC12CC1N=C1C(Cl)=CSN1N2 | false | CCC12CC3CCC(C)C3CC1C2 | C1=CC2=NC3CC3NN2S1 | 217.681 | 52.1585 | 0.4505 | 5 | 2 | 21 | 47.86 |
COCC(=O)N(C)C(=S)N1CC1C | COCC(=O)N(C)C(=S)N1CC1C | true | CCCC(C)C(C)C(C)C1CC1C | C1CN1 | 202.279 | 53.412 | 0.0802 | 3 | 0 | 27 | 32.55 |
NNS(=O)(=O)C1=CCNCC2OC12 | NNS(=O)(=O)C1=CCNCC2OC12 | true | CCC(C)(C)C1CCCCC2CC21 | C1=CC2OC2CNC1 | 205.239 | 45.8566 | -1.966 | 5 | 3 | 24 | 96.75 |
OC1=CC(Cl)=C(O)C(=N)N1CC=O | N=c1c(O)c(Cl)cc(O)n1CC=O | false | CCCC1C(C)CC(C)C(C)C1C | N=c1cccc[nH]1 | 202.597 | 44.6903 | 0.23107 | 5 | 3 | 20 | 86.31 |
OS(=O)(=O)CC1C2CC3CNC3C12 | O=S(=O)(O)CC1C2CC3CNC3C21 | false | CC(C)(C)CC1C2CC3CCC3C21 | C1NC2C1CC1CC12 | 203.263 | 46.7833 | -0.2719 | 3 | 2 | 26 | 66.4 |
O=S1(=O)C=CNCC11CC1CC#C | C#CCC1CC12CNC=CS2(=O)=O | false | CCCC1CC12CCCCC2(C)C | O=S1(=O)C=CNCC12CC2 | 197.259 | 50.3505 | 0.2576 | 3 | 1 | 24 | 46.17 |
OC1C2=COCC2(NS1(=O)=O)C=C | C=CC12COC=C1C(O)S(=O)(=O)N2 | false | CCC12CCCC1C(C)C(C)(C)C2 | O=S1(=O)CC2=COCC2N1 | 203.219 | 45.0253 | -0.9233 | 4 | 2 | 22 | 75.63 |
CC(C)C1OS(=O)(=O)C2(O)C(N)C12 | CC(C)C1OS(=O)(=O)C2(O)C(N)C12 | true | CC(C)C1CC(C)(C)C2(C)C(C)C12 | O=S1(=O)OCC2CC21 | 207.251 | 45.046 | -0.9833 | 5 | 2 | 26 | 89.62 |
CCN(C)C1=C2SC=CN2N=C1C | CCN(C)c1c(C)nn2ccsc12 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2sccn2n1 | 195.291 | 56.75 | 2.16032 | 4 | 0 | 26 | 20.54 |
CN1N(CCONC1=S)C1CNC1 | CN1C(=S)NOCCN1C1CNC1 | false | CC1CCCCC(C2CCC2)C1C | S=C1NOCCN(C2CNC2)N1 | 202.283 | 52.8124 | -1.0733 | 4 | 2 | 27 | 39.77 |
OC1C2CCC11CC2(O)S(=O)(=O)N1 | O=S1(=O)NC23CCC(C2O)C1(O)C3 | false | CC1C2CCC13CC(C)(C)C2(C)C3 | O=S1(=O)NC23CCC(C2)C1C3 | 205.235 | 43.0841 | -1.4786 | 4 | 3 | 24 | 86.63 |
NCC1=CC=CN(O)C(=S)N1N=C | C=NN1C(=S)N(O)C=CC=C1CN | false | CCC1CCCC(C)C(C)C1CC | S=C1NC=CC=CN1 | 198.251 | 53.8889 | 0.25 | 4 | 2 | 23 | 65.09 |
NC1=C(O)C(=CS1)C1(N)COC=C1 | Nc1scc(C2(N)C=COC2)c1O | false | CC1CCC(C2(C)CCCC2)C1C | C1=CC(c2ccsc2)CO1 | 198.247 | 51.3536 | 0.7338 | 5 | 3 | 23 | 81.5 |
ClC1=CNC2=C1C1OCC1C=CO2 | Clc1c[nH]c2c1C1OCC1C=CO2 | false | CC1CCC2CCCC3CCC3C12 | C1=CC2COC2c2cc[nH]c2O1 | 197.621 | 47.7537 | 2.2617 | 2 | 1 | 21 | 34.25 |
CCN1CCCOC(=N1)S(C)(=O)=O | CCN1CCCOC(S(C)(=O)=O)=N1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=NNCCCO1 | 206.267 | 50.0948 | 0.0442 | 5 | 0 | 27 | 58.97 |
CNC1=C(C#CC=C)C(Cl)=C(N)N1 | C=CC#Cc1c(NC)[nH]c(N)c1Cl | false | CCCCC1C(CC)CC(C)C1C | c1cc[nH]c1 | 195.653 | 56.8368 | 1.8295 | 2 | 3 | 23 | 53.84 |
CC1=CC2=C(S1)C(=CO)C1OC1C2 | Cc1cc2c(s1)C(=CO)C1OC1C2 | false | CCC1C2CC(C)CC2CC2CC21 | C=C1c2sccc2CC2OC12 | 194.255 | 52.0268 | 2.27892 | 3 | 1 | 23 | 32.76 |
C=CC1=NN=C(S1)C1CC1C1CN1 | C=Cc1nnc(C2CC2C2CN2)s1 | false | CCC1CCC(C2CC2C2CC2)C1 | c1nnc(C2CC2C2CN2)s1 | 193.275 | 52.6387 | 1.2564 | 4 | 1 | 24 | 47.72 |
CC1CC2=C(C=NS2)C(C=C1)=NO | CC1C=CC(=NO)c2cnsc2C1 | false | CCC1CCC(C)CC2CCCC12 | N=C1C=CCCc2sncc21 | 194.259 | 52.4455 | 2.0698 | 4 | 1 | 23 | 45.48 |
CCN1OCCC(=O)N(NC)C1=S | CCN1OCCC(=O)N(NC)C1=S | true | CCC1CCCC(C)C(CC)C1C | O=C1CCONC(=S)N1 | 203.267 | 51.4527 | -0.1085 | 4 | 1 | 26 | 44.81 |
NC(=S)N1C=C(C#N)C2=C1C=NS2 | N#Cc1cn(C(N)=S)c2cnsc12 | false | CCC1CC(C(C)C)C2CCCC12 | c1cc2sncc2[nH]1 | 208.271 | 54.5084 | 1.06118 | 5 | 1 | 17 | 67.63 |
N=C1NC(CNC2=CSN=C2)C=C1 | N=C1C=CC(CNc2cnsc2)N1 | false | CC1CCC(CCC2CCCC2)C1 | N=C1C=CC(CNc2cnsc2)N1 | 194.263 | 54.3941 | 1.06027 | 4 | 3 | 23 | 60.8 |
CN1C=CC2OCC(CO2)NC1=S | CN1C=CC2OCC(CO2)NC1=S | true | CC1CCC2CCC(CC2)CC1C | S=C1NC=CC2OCC(CO2)N1 | 200.263 | 52.1167 | 0.0615 | 3 | 1 | 25 | 33.73 |
CCCN(C=CNC(N)=S)C(N)=O | CCCN(C=CNC(N)=S)C(N)=O | true | CCCC(CCCC(C)C)C(C)C | 202.283 | 55.6415 | 0.0815 | 2 | 3 | 27 | 84.38 | |
CNC1=NC2CC2C(O1)S(O)(=O)=O | CNC1=NC2CC2C(S(=O)(=O)O)O1 | false | CCC1CC2CC2C(C(C)(C)C)C1 | C1=NC2CC2CO1 | 206.223 | 44.8113 | -0.8056 | 5 | 2 | 23 | 87.99 |
CCC1=C(Cl)C2=C(NC(=N)N2O)O1 | CCc1oc2[nH]c(=N)n(O)c2c1Cl | false | CCC1CC2CC(C)C(C)C2C1C | N=c1[nH]c2ccoc2[nH]1 | 201.613 | 45.9819 | 1.49497 | 4 | 3 | 21 | 77.94 |
C=C1NC=CC(=O)S(=O)(=O)C(=N)N1 | C=C1NC=CC(=O)S(=O)(=O)C(=N)N1 | true | CC1CCCC(C)C(C)(C)C(C)C1 | C=C1NC=CC(=O)S(=O)(=O)C(=N)N1 | 201.207 | 46.2049 | -0.95973 | 5 | 3 | 20 | 99.12 |
CC1(C)NC1C(NC=O)S(O)(=O)=O | CC1(C)NC1C(NC=O)S(=O)(=O)O | false | CCCC(C1CC1(C)C)C(C)(C)C | C1CN1 | 208.239 | 45.539 | -1.3033 | 4 | 3 | 25 | 105.41 |
CNC=CC1=C(Cl)C(=CS1)C(C)O | CNC=Cc1scc(C(C)O)c1Cl | false | CCCCC1CCC(C(C)C)C1C | c1ccsc1 | 217.721 | 58.0565 | 2.6449 | 3 | 2 | 25 | 32.26 |
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