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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC1=C(N)C=C2SC(=O)NN12 | CCCc1c(N)cc2sc(=O)[nH]n12 | false | CCCC1C(C)CC2CC(C)CC21 | O=c1[nH]n2cccc2s1 | 197.263 | 54.3021 | 1.2238 | 4 | 2 | 24 | 63.29 |
O=S(=O)(CC#N)C1=C(C=CN1)C#C | C#Cc1cc[nH]c1S(=O)(=O)CC#N | false | CCCC(C)(C)C1CCCC1CC | c1cc[nH]c1 | 194.215 | 46.3935 | 0.29328 | 3 | 1 | 19 | 73.72 |
C=C1NC(=S)NC1C(=CC=O)C#C | C#CC(=CC=O)C1NC(=S)NC1=C | false | CCCC(CC)C1CC(C)CC1C | C=C1CNC(=S)N1 | 192.243 | 54.7774 | 0.1049 | 2 | 2 | 21 | 41.13 |
CC1CC2C1CNC(=S)N2CC=O | CC1CC2C1CNC(=S)N2CC=O | true | CCCC1C(C)CCC2C(C)CC12 | S=C1NCC2CCC2N1 | 198.291 | 54.4297 | 0.4 | 2 | 1 | 27 | 32.34 |
CC12CC(O)(CNC(N)=S)CC1O2 | CC12CC(O)(CNC(N)=S)CC1O2 | true | CC(C)CCC1(C)CC2CC2(C)C1 | C1CC2OC2C1 | 202.279 | 52.2499 | -0.498 | 3 | 3 | 27 | 70.81 |
OC=C(C(=C)C=O)C1=CC(Cl)=CO1 | C=C(C=O)C(=CO)c1cc(Cl)co1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1ccoc1 | 198.605 | 49.5278 | 2.587 | 3 | 1 | 20 | 50.44 |
O=S1(=O)CCCC2CN(C2)CCO1 | O=S1(=O)CCCC2CN(CCO1)C2 | false | CC1(C)CCCC2CC(CCC1)C2 | O=S1(=O)CCCC2CN(CCO1)C2 | 205.279 | 48.9028 | 0.0584 | 4 | 0 | 28 | 46.61 |
O=CC1=C(C=CS1)C1=CC2CC1C2 | O=Cc1sccc1C1=CC2CC1C2 | false | CCC1CCCC1C1CC2CC1C2 | C1=C(c2ccsc2)C2CC1C2 | 190.267 | 53.8975 | 2.9838 | 2 | 0 | 23 | 17.07 |
CC(NC=O)=NC1=CC(Cl)=CN1N | CC(=Nc1cc(Cl)cn1N)NC=O | false | CCCC(C)CC1CC(C)CC1C | c1cc[nH]c1 | 200.629 | 51.5611 | 0.6512 | 4 | 2 | 22 | 72.41 |
COS(=O)(=O)CC1NC1(C)CC#N | COS(=O)(=O)CC1NC1(C)CC#N | true | CCCC1(C)CC1CC(C)(C)CC | C1CN1 | 204.251 | 46.3545 | -0.39322 | 5 | 1 | 25 | 89.1 |
C=CC1=CCCS(=O)(=O)C11CCN1 | C=CC1=CCCS(=O)(=O)C12CCN2 | false | CCC1CCCC(C)(C)C12CCC2 | O=S1(=O)CCC=CC12CCN2 | 199.275 | 52.0345 | 0.6069 | 3 | 1 | 26 | 46.17 |
COCC1NC(=S)NC1C(C)C#C | C#CC(C)C1NC(=S)NC1COC | false | CCCC1CC(C)CC1C(C)CC | S=C1NCCN1 | 198.291 | 56.3184 | 0.117 | 2 | 2 | 27 | 33.29 |
NC1CN(NC(N)=S)C2C=CC=C12 | NC(=S)NN1CC(N)C2=CC=CC21 | false | CC(C)CC1CC(C)C2CCCC12 | C1=CC2NCCC2=C1 | 196.279 | 55.6135 | -0.7577 | 3 | 3 | 25 | 67.31 |
CC1N2CC1(C)N1C=C(O)C(Cl)=C21 | CC1N2CC1(C)n1cc(O)c(Cl)c12 | false | CC1CC2C(C1C)C1CC2(C)C1C | c1cc2n(c1)C1CN2C1 | 198.653 | 51.5628 | 1.7844 | 3 | 1 | 24 | 28.4 |
CCNN1C=C(Cl)C2=C1SC(N)=C2 | CCNn1cc(Cl)c2cc(N)sc21 | false | CCCC1CC(C)C2CC(C)CC12 | c1cc2ccsc2[nH]1 | 215.709 | 59.1391 | 2.5018 | 4 | 2 | 23 | 42.98 |
CNCC1CC(OC)C2=CSN=C12 | CNCC1CC(OC)c2csnc21 | false | CCCC1CC(CC)C2CCCC12 | c1snc2c1CCC2 | 198.291 | 53.1487 | 1.5373 | 4 | 1 | 27 | 34.15 |
ON=C1CCC2C(CS2(=O)=O)NC1 | O=S1(=O)CC2NCC(=NO)CCC21 | false | CCC1CCC2CC(C)(C)C2CC1 | N=C1CCC2C(CS2(=O)=O)NC1 | 204.251 | 47.821 | -0.6344 | 5 | 2 | 25 | 78.76 |
COCCN=CN=C1NC(N)=CS1 | COCCN=CN=c1[nH]c(N)cs1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 200.267 | 53.8801 | 0.2338 | 4 | 2 | 25 | 75.76 |
CON1C2C(C)C2(CO)N(O)C1=S | CON1C(=S)N(O)C2(CO)C(C)C12 | false | CCC1C(C)C(C)C2(CC)C(C)C12 | S=C1NC2CC2N1 | 204.251 | 47.8403 | -0.4111 | 4 | 2 | 25 | 56.17 |
CC1=C2C3=CNC(N)=C3C2=C(N)S1 | Cc1sc(N)c2c1-c1c[nH]c(N)c1-2 | false | CC1CCC2C1C1C(C)CC(C)C21 | c1[nH]cc2c1-c1cscc1-2 | 191.259 | 56.6615 | 2.19642 | 3 | 3 | 22 | 67.83 |
CNC(CCC1=CSC=N1)C#CC | CC#CC(CCc1cscn1)NC | false | CCCC(CC)CCC1CCCC1 | c1cscn1 | 194.303 | 56.7327 | 1.687 | 3 | 1 | 27 | 24.92 |
O=CC1OC2CC1OS(=O)(=O)C=C2 | O=CC1OC2C=CS(=O)(=O)OC1C2 | false | CCC1CC2CCC(C)(C)CC1C2 | O=S1(=O)C=CC2CC(CO2)O1 | 204.203 | 42.2748 | -0.4149 | 5 | 0 | 21 | 69.67 |
C#CC1=NC=C2N1SC1=C2N=CO1 | C#Cc1ncc2c3ncoc3sn12 | false | CCC1CCC2C3CCCC3CC12 | c1nc2c(o1)sn1cncc21 | 189.199 | 48.571 | 1.5183 | 5 | 0 | 16 | 43.33 |
CC12CNC3C1CNC(=S)NOC23 | CC12CNC3C1CNC(=S)NOC32 | false | CC1CCC2C3CCC2(C)C3CC1 | S=C1NCC2C3CNC2C3ON1 | 199.279 | 51.9971 | -0.6278 | 3 | 3 | 26 | 45.32 |
CN1CC(=N)NC(C1=N)S(C)(=O)=O | CN1CC(=N)NC(S(C)(=O)=O)C1=N | false | CC1CC(C)C(C)C(C(C)(C)C)C1 | N=C1CNC(=N)CN1 | 204.255 | 49.8509 | -1.15336 | 4 | 3 | 25 | 97.11 |
NCC12C3CCC1NC(=S)NOC23 | NCC12C3CCC1C2ONC(=S)N3 | false | CCC12C3CCC1C2CCC(C)C3 | S=C1NOC2C3CCC(N1)C32 | 199.279 | 51.7418 | -0.4984 | 3 | 3 | 26 | 59.31 |
CN=C1SC=CN1C1=NOC=C1N | CN=c1sccn1-c1nocc1N | false | CCC1CCCC1C1CCCC1C | N=c1sccn1-c1ccon1 | 196.235 | 49.6064 | 0.6395 | 6 | 1 | 21 | 69.34 |
CC#CC(N)C=CC1=CSC(=O)N1 | CC#CC(N)C=Cc1csc(=O)[nH]1 | false | CCCC(C)CCC1CCC(C)C1 | O=c1[nH]ccs1 | 194.259 | 55.3991 | 0.8002 | 3 | 2 | 23 | 58.88 |
CC(N)=CS(=O)(=O)C1OC=CC1=C | C=C1C=COC1S(=O)(=O)C=C(C)N | false | CC(C)CC(C)(C)C1CCCC1C | C=C1C=COC1 | 201.247 | 50.0172 | 0.6474 | 4 | 1 | 24 | 69.39 |
CCC1=NC(NO1)=NS(=O)(=O)CC | CCc1nc(=NS(=O)(=O)CC)[nH]o1 | false | CCC1CCC(CC(C)(C)CC)C1 | N=c1nco[nH]1 | 205.239 | 45.2555 | -0.1845 | 4 | 1 | 24 | 88.32 |
CC1=C2CC#CC(=O)COC(S1)=N2 | Cc1sc2nc1CC#CC(=O)CO2 | false | CC1CCCC2CC(CC1)CC2C | O=C1C#CCc2csc(n2)OC1 | 193.227 | 48.833 | 0.95892 | 4 | 0 | 20 | 39.19 |
OCC(CC(O)C1=CN=CS1)C=C | C=CC(CO)CC(O)c1cncs1 | false | CCC(CC)CC(C)C1CCCC1 | c1cscn1 | 199.275 | 52.4636 | 1.3611 | 4 | 2 | 26 | 53.35 |
CC12COS(=O)(=O)C1C(=C)OC2=C | C=C1OC(=C)C2(C)COS(=O)(=O)C12 | false | CC1CC(C)C2(C)CCC(C)(C)C12 | C=C1OC(=C)C2C1COS2(=O)=O | 202.231 | 46.1318 | 0.7789 | 4 | 0 | 23 | 52.6 |
CNC1=C(CC#CCCO)SN=N1 | CNc1nnsc1CC#CCCO | false | CCCCCCC1CCCC1CC | c1csnn1 | 197.263 | 52.6385 | 0.5081 | 5 | 2 | 24 | 58.04 |
CC=C1OC2CC(C1C)S(=O)(=O)C2 | CC=C1OC2CC(C1C)S(=O)(=O)C2 | true | CCC1CC2CC(C1C)C(C)(C)C2 | C=C1CC2CC(CS2(=O)=O)O1 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
CC#CC(C)CS(=O)(=O)CN=CN | CC#CC(C)CS(=O)(=O)CN=CN | true | CCCCC(C)(C)CC(C)CCC | 202.279 | 53.9472 | 0.0051 | 3 | 1 | 27 | 72.52 | |
CC1N2N=C(N)S(=O)(=O)CC12C#N | CC1N2N=C(N)S(=O)(=O)CC12C#N | true | CCC12CC(C)(C)C(C)CC1C2C | O=S1(=O)C=NN2CC2C1 | 200.223 | 45.0542 | -1.38902 | 6 | 1 | 21 | 99.32 |
OCC1=CN=NN1C(=S)NCC=C | C=CCNC(=S)n1nncc1CO | false | CCCCC(C)C1CCCC1CC | c1c[nH]nn1 | 198.251 | 52.1405 | -0.321 | 5 | 2 | 23 | 62.97 |
CC1=C(C(N)=O)C2=C(NCC2N)S1 | Cc1sc2c(c1C(N)=O)C(N)CN2 | false | CC(C)C1C(C)CC2CCC(C)C21 | c1cc2c(s1)NCC2 | 197.263 | 52.992 | 0.58072 | 4 | 3 | 24 | 81.14 |
CC1=CC(Cl)=C2C3CC(C3C#C)N12 | C#CC1C2CC1n1c(C)cc(Cl)c12 | false | CCC1C2CC1C1C(C)CC(C)C21 | c1cc2n(c1)C1CC2C1 | 191.661 | 52.897 | 2.74132 | 1 | 0 | 23 | 4.93 |
CC=C(CS(N)(=O)=O)N=C(C)NN | CC=C(CS(N)(=O)=O)N=C(C)NN | true | CCC(C)CC(CC)CC(C)(C)C | 206.271 | 52.1633 | -0.9396 | 4 | 3 | 27 | 110.57 | |
COCC12CNC(=N)N1CS2(=O)=O | COCC12CNC(=N)N1CS2(=O)=O | true | CCCC12CCC(C)C1CC2(C)C | N=C1NCC2N1CS2(=O)=O | 205.239 | 45.9622 | -1.44503 | 4 | 2 | 24 | 82.49 |
NCC1=C2CNC3CN(C3)C2=NS1 | NCc1snc2c1CNC1CN2C1 | false | CCC1CCC2C3CC(CCC12)C3 | c1snc2c1CNC1CN2C1 | 196.279 | 52.8461 | -0.1064 | 5 | 2 | 25 | 54.18 |
CNC(=O)C(C)=C(C)NNC(N)=S | CNC(=O)C(C)=C(C)NNC(N)=S | true | CCC(C)C(C)C(C)CCC(C)C | 202.283 | 55.4975 | -0.6359 | 3 | 4 | 27 | 79.18 | |
CC1C(C#N)N1C(=S)NC=CC#N | CC1C(C#N)N1C(=S)NC=CC#N | true | CCCCCC(C)C1C(C)C1CC | C1CN1 | 192.247 | 51.1887 | 0.49446 | 3 | 1 | 21 | 62.62 |
NC(=O)C1=NC2=C(NCCNC2)S1 | NC(=O)c1nc2c(s1)NCCNC2 | false | CC(C)C1CC2CCCCCC2C1 | c1nc2c(s1)NCCNC2 | 198.251 | 50.8283 | -0.2429 | 5 | 3 | 23 | 80.04 |
N=C1NNS(=O)(=O)C2(CCC2)C1=O | N=C1NNS(=O)(=O)C2(CCC2)C1=O | true | CC1CCC(C)(C)C2(CCC2)C1C | N=C1NNS(=O)(=O)C2(CCC2)C1=O | 203.223 | 44.5069 | -1.10693 | 4 | 3 | 22 | 99.12 |
OCC1=CNC(=O)N2C1CNC2=S | O=C1NC=C(CO)C2CNC(=S)N12 | false | CCC1CCC(C)C2C(C)CCC12 | O=C1NC=CC2CNC(=S)N12 | 199.235 | 49.9282 | -0.8555 | 3 | 3 | 22 | 64.6 |
CN1C(OC2=C1SC(N)=N2)=CC#N | CN1C(=CC#N)Oc2nc(N)sc21 | false | CCCC1CC2CC(C)CC2C1C | C=C1Nc2scnc2O1 | 194.219 | 49.2534 | 0.91888 | 6 | 1 | 19 | 75.17 |
CC12OCC3(CS(=O)(=O)C1=C3N)O2 | CC12OCC3(CS(=O)(=O)C1=C3N)O2 | true | CC1C2C(C)(C)CC13CCC2(C)C3 | O=S1(=O)CC23C=C1C(OC2)O3 | 203.219 | 43.1732 | -0.8995 | 5 | 1 | 22 | 78.62 |
CC1C(CN=CN1C)C1=NSC=N1 | CC1C(c2ncsn2)CN=CN1C | false | CC1CCCC(C2CCCC2)C1C | C1=NCC(c2ncsn2)CN1 | 196.279 | 53.234 | 0.9839 | 5 | 0 | 25 | 41.38 |
CC1COC(=C)CC1C1=NSN=C1 | C=C1CC(c2cnsn2)C(C)CO1 | false | CC1CCC(C)C(C2CCCC2)C1 | C=C1CC(c2cnsn2)CCO1 | 196.275 | 51.523 | 2.1918 | 4 | 0 | 25 | 35.01 |
CCC1=C2CCC(C)(C#N)C2=NS1 | CCc1snc2c1CCC2(C)C#N | false | CCC1CCC2C1CCC2(C)CC | c1snc2c1CCC2 | 192.287 | 52.778 | 2.43298 | 3 | 0 | 25 | 36.68 |
COC1=C(N)C(CC#C)OS1(=O)=O | C#CCC1OS(=O)(=O)C(OC)=C1N | false | CCCC1CC(C)(C)C(CC)C1C | O=S1(=O)C=CCO1 | 203.219 | 45.4652 | -0.4875 | 5 | 1 | 22 | 78.62 |
COC1CC2(CC1(O)C2)S(N)(=O)=O | COC1CC2(S(N)(=O)=O)CC1(O)C2 | false | CCC1CC2(C(C)(C)C)CC1(C)C2 | C1CC2CC1C2 | 207.251 | 45.436 | -1.0427 | 4 | 2 | 26 | 89.62 |
COC12CC(O)(C1)CS(=O)(=O)CC2 | COC12CCS(=O)(=O)CC(O)(C1)C2 | false | CCC12CCC(C)(C)CC(C)(C1)C2 | O=S1(=O)CCC2CC(C2)C1 | 206.263 | 47.1946 | -0.285 | 4 | 1 | 27 | 63.6 |
ClC1=C(CC2COC2)SC=C1C=O | O=Cc1csc(CC2COC2)c1Cl | false | CCC1CCC(CC2CCC2)C1C | c1csc(CC2COC2)c1 | 216.689 | 52.7295 | 2.4029 | 3 | 0 | 22 | 26.3 |
CCC1=C(CC2CN12)S(=O)(=O)NO | CCC1=C(S(=O)(=O)NO)CC2CN12 | false | CCC1C2CC2CC1C(C)(C)CC | C1=CN2CC2C1 | 204.251 | 46.27 | 0.0045 | 4 | 2 | 25 | 69.41 |
O=CC=CN1C=NS(=O)(=O)C1C#N | N#CC1N(C=CC=O)C=NS1(=O)=O | false | CCCCC1CCC(C)(C)C1CC | O=S1(=O)CNC=N1 | 199.191 | 43.8558 | -0.77762 | 5 | 0 | 18 | 90.6 |
CON=C1SC=C(S1)C(C)=C(C)C | CON=c1scc(C(C)=C(C)C)s1 | false | CCCC1CCC(C(C)C(C)C)C1 | N=c1sccs1 | 215.343 | 58.71 | 3.085 | 4 | 0 | 26 | 21.59 |
CC1ON=CC#CC2=CSC1=C2C | Cc1c2csc1C(C)ON=CC#C2 | false | CC1CCCCCC2CCC1C2C | C1#Cc2csc(c2)CON=C1 | 191.255 | 53.926 | 2.48502 | 3 | 0 | 22 | 21.59 |
C#CCCOCCCC1=NSC=C1 | C#CCCOCCCc1ccsn1 | false | CCCCCCCCC1CCCC1 | c1cnsc1 | 195.287 | 54.704 | 2.1156 | 3 | 0 | 26 | 22.12 |
NC1=C2C(=CN1)S(=O)(=O)C=CC2=O | Nc1[nH]cc2c1C(=O)C=CS2(=O)=O | false | CC1CCC2C1C(C)CCC2(C)C | O=C1C=CS(=O)(=O)c2c[nH]cc21 | 198.203 | 45.8614 | 0.0806 | 4 | 2 | 19 | 93.02 |
CCC1=CC(=NO1)C1=C(N)N=CS1 | CCc1cc(-c2scnc2N)no1 | false | CCC1CCC(C2CCCC2C)C1 | c1cc(-c2cncs2)no1 | 195.247 | 51.4014 | 1.9427 | 5 | 1 | 22 | 64.94 |
CC1C=CC2CC1CNC(=S)N2O | CC1C=CC2CC1CNC(=S)N2O | true | CC1CCC2CC1CCC(C)C2C | S=C1NCC2CC=CC(C2)N1 | 198.291 | 54.4252 | 1.1465 | 2 | 2 | 27 | 35.5 |
CC1(COC2=C1C=CS2)S(N)(=O)=O | CC1(S(N)(=O)=O)COc2sccc21 | false | CC(C)(C)C1(C)CCC2CCCC21 | c1cc2c(s1)OCC2 | 219.287 | 50.2732 | 0.6442 | 4 | 1 | 22 | 69.39 |
OCC=C1CN(C=O)C(=S)N2CC12 | O=CN1CC(=CCO)C2CN2C1=S | false | CCCC1CC(CC)C(C)C2CC12 | C=C1CNC(=S)N2CC12 | 198.247 | 51.0308 | -0.6538 | 3 | 1 | 23 | 43.55 |
O=COCC1=NN2CC2CS1(=O)=O | O=COCC1=NN2CC2CS1(=O)=O | true | CCCCC1CC2CC2CC1(C)C | O=S1(=O)C=NN2CC2C1 | 204.207 | 43.7318 | -1.4145 | 6 | 0 | 21 | 75.81 |
CCC#CC1=NC(=NO)N(S1)C=O | CCC#Cc1nc(=NO)n(C=O)s1 | false | CCCCC1CC(CC)C(CC)C1 | N=c1ncs[nH]1 | 197.219 | 46.771 | 0.0343 | 6 | 1 | 20 | 67.48 |
C=C1CCS(=O)(=O)C2CC1NC2=N | C=C1CCS(=O)(=O)C2CC1NC2=N | true | CC1CCC(C)(C)C2CC1CC2C | C=C1CCS(=O)(=O)C2CC1NC2=N | 200.263 | 50.5992 | 0.06887 | 3 | 2 | 25 | 70.02 |
CC(C)N1C(=O)OC(=O)C(Cl)=C1N | CC(C)n1c(N)c(Cl)c(=O)oc1=O | false | CC(C)C1C(C)CC(C)C(C)C1C | O=c1cc[nH]c(=O)o1 | 204.613 | 49.0454 | 0.618 | 5 | 1 | 22 | 78.23 |
CC1(OCOC=C1)C1=C(Cl)C=CO1 | CC1(c2occc2Cl)C=COCO1 | false | CC1CCCC1C1(C)CCCCC1 | C1=CC(c2ccco2)OCO1 | 200.621 | 47.247 | 2.6662 | 3 | 0 | 22 | 31.6 |
ON=C1C23CC=CC2C3OS1(=O)=O | O=S1(=O)OC2C3C=CCC32C1=NO | false | CCC1C(C)(C)CC2C3CCCC321 | N=C1C23CC=CC2C3OS1(=O)=O | 201.203 | 42.6943 | 0.0788 | 5 | 1 | 20 | 75.96 |
CCC(C1=CCN=C1N)S(C)(=O)=O | CCC(C1=CCN=C1N)S(C)(=O)=O | true | CCC(C1CCCC1C)C(C)(C)C | C1=CCN=C1 | 202.279 | 53.4952 | 0.1068 | 4 | 1 | 27 | 72.52 |
C=CC1C2CCC3=C(SC(=N)N3)N12 | C=CC1C2CCc3[nH]c(=N)sc3N12 | false | CCC1C2CCC3CC(C)CC3C12 | N=c1[nH]c2c(s1)N1CC1CC2 | 193.275 | 53.0974 | 1.24507 | 3 | 2 | 24 | 42.65 |
CCCC1(C)NC(=S)NN=C1NO | CCCC1(C)NC(=S)NN=C1NO | true | CCCC1(C)CC(C)CCC1CC | S=C1NCC=NN1 | 202.283 | 54.5396 | 0.3152 | 4 | 4 | 27 | 68.68 |
ClC1=CN2C3CC(CC=C)(C3)C2=C1 | C=CCC12CC(C1)n1cc(Cl)cc12 | false | CCCC12CC(C1)C1CC(C)CC12 | c1cc2n(c1)C1CC2C1 | 193.677 | 54.205 | 3.3039 | 1 | 0 | 25 | 4.93 |
C=CC(=C)CC1(CS(=O)(=O)O1)C#C | C#CC1(CC(=C)C=C)CS(=O)(=O)O1 | false | CCC(C)CC1(CC)CC(C)(C)C1 | O=S1(=O)CCO1 | 198.243 | 50.3898 | 0.8507 | 3 | 0 | 23 | 43.37 |
CNC1=C(C)SC2=NCC(N)CN12 | CNC1=C(C)SC2=NCC(N)CN21 | false | CCC1C(C)CC2CCC(C)CC21 | C1=CN2CCCN=C2S1 | 198.295 | 56.3341 | 0.1405 | 5 | 2 | 27 | 53.65 |
CC1=CC2C3(COC13)COS2(=O)=O | CC1=CC2C3(COC13)COS2(=O)=O | true | CC1CC2C(C)(C)CCC23CCC13 | O=S1(=O)OCC23COC2C=CC31 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
CC(C)OCS(=O)(=O)N(C=C)C=N | C=CN(C=N)S(=O)(=O)COC(C)C | false | CCC(CC)C(C)(C)CCC(C)C | 206.267 | 50.8275 | 0.75127 | 4 | 1 | 27 | 70.46 | |
CC#CC1=NC(=N)C2=C(O)SC=C12 | CC#CC1=NC(=N)c2c1csc2O | false | CCCC1CC(C)C2C(C)CCC12 | N=C1N=Cc2cscc21 | 190.227 | 52.7995 | 1.60507 | 3 | 2 | 19 | 56.44 |
CC1(O)CC2(C)C=COC1S2(=O)=O | CC1(O)CC2(C)C=COC1S2(=O)=O | true | CC1(C)CC2(C)CCCC1C2(C)C | O=S1(=O)C2C=COC1CC2 | 204.247 | 46.5786 | 0.1846 | 4 | 1 | 25 | 63.6 |
CC(CNS(=O)(=O)C#C)=CC(O)=O | C#CS(=O)(=O)NCC(C)=CC(=O)O | false | CCC(C)(C)CCC(C)CC(C)C | 203.219 | 47.1483 | -0.4726 | 3 | 2 | 22 | 83.47 | |
CN1N(C=C)C(=S)NCC11CC1N | C=CN1C(=S)NCC2(CC2N)N1C | false | CCC1C(C)CCC2(CC2C)C1C | S=C1NCC2(CC2)NN1 | 198.295 | 55.7231 | -0.3634 | 3 | 2 | 27 | 44.53 |
CN(C)C(=S)NC1CNCC1(C)O | CN(C)C(=S)NC1CNCC1(C)O | true | CC(C)C(C)CC1CCCC1(C)C | C1CCNC1 | 203.311 | 56.7022 | -0.8547 | 3 | 3 | 30 | 47.53 |
CCC1=CSN=C1CC1OCC1C | CCc1csnc1CC1OCC1C | false | CCC1CCCC1CC1CCC1C | c1cc(CC2CCO2)ns1 | 197.303 | 54.1 | 2.2829 | 3 | 0 | 28 | 22.12 |
OC1CCC=CS(=O)(=O)OCC1O | O=S1(=O)C=CCCC(O)C(O)CO1 | false | CC1CCCCC(C)(C)CCC1C | O=S1(=O)C=CCCCCCO1 | 208.235 | 45.2594 | -0.6379 | 5 | 2 | 25 | 83.83 |
CCNC1=C2NC(=N)CNC2=CS1 | CCNc1scc2c1NC(=N)CN2 | false | CCCC1CCC2CCC(C)CC12 | N=C1CNc2cscc2N1 | 196.279 | 58.3218 | 1.99457 | 4 | 4 | 25 | 59.94 |
CC1C2CN1C1COC1S(=O)(=O)C2 | CC1C2CN1C1COC1S(=O)(=O)C2 | true | CC1C2CC1C1CCC1C(C)(C)C2 | O=S1(=O)CC2CN(C2)C2COC21 | 203.263 | 46.9728 | -0.54 | 4 | 0 | 26 | 46.61 |
CC(C)C(=O)NN1CC2=NSC=C12 | CC(C)C(=O)NN1Cc2nscc21 | false | CC(C)C(C)CC1CC2CCCC21 | c1snc2c1NC2 | 197.263 | 51.2777 | 1.1503 | 4 | 1 | 24 | 45.23 |
C1C2NCC3CN=C4C=CSN4C123 | C1=CC2=NCC3CNC4CC34N2S1 | false | C1CC2CCC3CCC4CC34C2C1 | C1=CC2=NCC3CNC4CC34N2S1 | 193.275 | 53.5007 | 0.6065 | 4 | 1 | 24 | 27.63 |
NCC(=N)NC=CCC1=CC=NS1 | N=C(CN)NC=CCc1ccns1 | false | CCC(C)CCCCC1CCCC1 | c1cnsc1 | 196.279 | 54.8748 | 0.72487 | 4 | 3 | 25 | 74.79 |
CC(C)(OC=C)S(=O)(=O)OC1CC1 | C=COC(C)(C)S(=O)(=O)OC1CC1 | false | CCCC(C)(C)C(C)(C)CC1CC1 | C1CC1 | 206.263 | 48.3878 | 1.3914 | 4 | 0 | 27 | 52.6 |
CC1OC2=NNC(=S)NC2C1C=C | C=CC1C(C)OC2=NNC(=S)NC21 | false | CCC1C(C)CC2CCC(C)CC21 | S=C1NN=C2OCCC2N1 | 197.263 | 54.3264 | 0.3671 | 3 | 2 | 24 | 45.65 |
CC(C)C1=NC(=O)NN1S(C)(=O)=O | CC(C)c1nc(=O)[nH]n1S(C)(=O)=O | false | CC1CC(C(C)C)C(C(C)(C)C)C1 | O=c1nc[nH][nH]1 | 205.239 | 47.1785 | -0.4975 | 5 | 1 | 24 | 84.82 |
COCC#CC=C1OC=NS1(=O)=O | COCC#CC=C1OC=NS1(=O)=O | true | CCCCCCC1CCCC1(C)C | C=C1OC=NS1(=O)=O | 201.203 | 46.2318 | -0.1341 | 4 | 0 | 20 | 64.96 |
CC1NCC2CC2CC1S(O)(=O)=O | CC1NCC2CC2CC1S(=O)(=O)O | false | CC1CCC2CC2CC1C(C)(C)C | C1CNCC2CC2C1 | 205.279 | 49.0153 | 0.2607 | 3 | 2 | 28 | 66.4 |
O=S1(=O)NC2CC1=COCCNC2 | O=S1(=O)NC2CNCCOC=C1C2 | false | CC1(C)CC2CCCCCCC1C2 | O=S1(=O)NC2CNCCOC=C1C2 | 204.251 | 47.3652 | -0.8607 | 4 | 2 | 25 | 67.43 |
NC1=CNC2=C1SC(COC=O)=N2 | Nc1c[nH]c2nc(COC=O)sc12 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2scnc2[nH]1 | 197.219 | 49.2361 | 0.8796 | 5 | 2 | 20 | 81 |
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