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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC1(CC=O)C2CC(C2)S1(=O)=O | O=CCC1(CO)C2CC(C2)S1(=O)=O | false | CCCC1(CC)C2CC(C2)C1(C)C | O=S1(=O)CC2CC1C2 | 204.247 | 45.9296 | -0.4865 | 4 | 1 | 25 | 71.44 |
C=CCC1CC2=CSC(C=C)=C2O1 | C=CCC1Cc2csc(C=C)c2O1 | false | CCCC1CC2CCC(CC)C2C1 | c1scc2c1CCO2 | 192.283 | 57.344 | 3.2707 | 2 | 0 | 25 | 9.23 |
ON=C1NC(=O)NS(=O)(=O)C2CC12 | O=C1NC(=NO)C2CC2S(=O)(=O)N1 | false | CCC1CC(C)CC(C)(C)C2CC12 | N=C1NC(=O)NS(=O)(=O)C2CC12 | 205.195 | 41.7037 | -1.1948 | 5 | 3 | 20 | 107.86 |
O=C1CC2=C(C1C#C)S(=O)(=O)N=C2 | C#CC1C(=O)CC2=C1S(=O)(=O)N=C2 | false | CCC1C(C)CC2CCC(C)(C)C21 | O=C1CC2=C(C1)S(=O)(=O)N=C2 | 195.199 | 46.3848 | -0.1231 | 3 | 0 | 18 | 63.57 |
CCCN=C(N)S(=O)(=O)NC(C)C | CCCN=C(N)S(=O)(=O)NC(C)C | true | CCCCC(C)C(C)(C)CC(C)C | 207.299 | 53.9719 | 0.0389 | 3 | 2 | 30 | 84.55 | |
OC1C(CC2=NCCN2)NS1(=O)=O | O=S1(=O)NC(CC2=NCCN2)C1O | false | CC1C(CC2CCCC2)CC1(C)C | O=S1(=O)CC(CC2=NCCN2)N1 | 205.239 | 46.772 | -2.0018 | 5 | 3 | 24 | 90.79 |
S=C1N2C(CNN1CC#N)C2C#C | C#CC1C2CNN(CC#N)C(=S)N12 | false | CCCC1CCC2C(CC)C2C1C | S=C1NNCC2CN12 | 192.247 | 51.1677 | -0.69892 | 3 | 1 | 21 | 42.07 |
CC(C)(C(N)=O)C1=C(N)OC=C1Cl | CC(C)(C(N)=O)c1c(Cl)coc1N | false | CC1CCC(C)C1C(C)(C)C(C)C | c1ccoc1 | 202.641 | 50.3508 | 1.2781 | 3 | 2 | 24 | 82.25 |
S=C1NC2CC22COC3CC(C3)N12 | S=C1NC2CC23COC2CC(C2)N13 | false | CC1CC2CC23CCC2CC(C2)C13 | S=C1NC2CC23COC2CC(C2)N13 | 196.275 | 51.4707 | 0.2488 | 2 | 1 | 25 | 24.5 |
CC1=CC=C2CCN(C(N)=S)C2=C1 | Cc1ccc2c(c1)N(C(N)=S)CC2 | false | CC1CCC2CCC(C(C)C)C2C1 | c1ccc2c(c1)CCN2 | 192.287 | 59.0144 | 1.60112 | 1 | 1 | 25 | 29.26 |
CS(=O)(=O)C1=C(N)C(C=C1)C(O)=O | CS(=O)(=O)C1=C(N)C(C(=O)O)C=C1 | false | CC(C)C1CCC(C(C)(C)C)C1C | C1=CCC=C1 | 203.219 | 46.323 | -0.5281 | 4 | 2 | 22 | 97.46 |
CC=NNCC1=CC2=C(OCO2)S1 | CC=NNCc1cc2c(s1)OCO2 | false | CCCCCC1CC2CCCC2C1 | c1cc2c(s1)OCO2 | 198.247 | 51.4477 | 1.5721 | 5 | 1 | 23 | 42.85 |
ON1C2=CCC(O2)=CCNNC1=S | ON1C(=S)NNCC=C2CC=C1O2 | false | CC1CCCCC2CCC(C2)C1C | S=C1NNCC=C2CC=C(N1)O2 | 199.235 | 49.2299 | 0.2159 | 4 | 3 | 22 | 56.76 |
CC(C=C)C1=C(SN=C1)C1CCO1 | C=CC(C)c1cnsc1C1CCO1 | false | CCC(C)C1CCCC1C1CCC1 | c1cc(C2CCO2)sn1 | 195.287 | 54.036 | 2.894 | 3 | 0 | 26 | 22.12 |
ClC1=CC=NC(=O)C(NC=N)=C1Cl | N=CNc1c(Cl)c(Cl)ccnc1=O | false | CCCC1C(C)CCCC(C)C1C | O=c1cccccn1 | 218.043 | 52.9334 | 1.76757 | 3 | 2 | 18 | 65.84 |
OS(=O)(=O)CC=CC(C=C)N1CC1 | C=CC(C=CCS(=O)(=O)O)N1CC1 | false | CCC(CCCC(C)(C)C)C1CC1 | C1CN1 | 203.263 | 51.1136 | 0.3006 | 3 | 1 | 26 | 57.38 |
CC1C(C)C(=O)C2CS(=O)(=O)CN12 | CC1C(=O)C2CS(=O)(=O)CN2C1C | false | CC1C(C)C2CC(C)(C)CC2C1C | O=C1CCN2CS(=O)(=O)CC12 | 203.263 | 47.9138 | -0.3498 | 4 | 0 | 26 | 54.45 |
O=S1(=O)C=C(C#N)N2CCC12C#C | C#CC12CCN1C(C#N)=CS2(=O)=O | false | CCC1CC(C)(C)C2(CC)CCC12 | O=S1(=O)C=CN2CCC21 | 194.215 | 45.5028 | -0.18502 | 4 | 0 | 19 | 61.17 |
NN=CC1CC2=C(CO1)SC(=O)N2 | NN=CC1Cc2[nH]c(=O)sc2CO1 | false | CCCC1CCC2CC(C)CC2C1 | O=c1[nH]c2c(s1)COCC2 | 199.235 | 49.9001 | -0.1778 | 5 | 2 | 22 | 80.47 |
CC1(CNC2=CSC(O2)=NO)CC1 | CC1(CNc2csc(=NO)o2)CC1 | false | CCC1CCC(CCC2(C)CC2)C1 | N=c1oc(NCC2CC2)cs1 | 200.263 | 49.7652 | 1.843 | 5 | 2 | 25 | 57.76 |
CC1=C2COCCCOC(O2)=C1Cl | Cc1c2oc(c1Cl)OCCCOC2 | false | CC1C2CCCCCCC(C2)C1C | c1cc2oc1COCCCO2 | 202.637 | 48.223 | 2.54052 | 3 | 0 | 24 | 31.6 |
CC(O)C#CC(=NN=C)S(O)(=O)=O | C=NN=C(C#CC(C)O)S(=O)(=O)O | false | CCCC(CCC(C)C)C(C)(C)C | 204.207 | 47.9894 | -0.7275 | 5 | 2 | 21 | 99.32 | |
CCNC1=C(OC=C)SC(=C1)C#C | C#Cc1cc(NCC)c(OC=C)s1 | false | CCCC1CC(CC)CC1CCC | c1ccsc1 | 193.271 | 57.2427 | 2.6835 | 3 | 1 | 24 | 21.26 |
NC1=C(Cl)C2=C(CC(O)C2)N1C=O | Nc1c(Cl)c2c(n1C=O)CC(O)C2 | false | CCC1C(C)C(C)C2CC(C)CC12 | c1cc2c([nH]1)CCC2 | 200.625 | 49.4177 | 0.2215 | 4 | 2 | 22 | 68.25 |
CNC1=C(N=CO1)C1=C(Cl)C=CS1 | CNc1ocnc1-c1sccc1Cl | false | CCC1CCCC1C1CCCC1C | c1csc(-c2cocn2)c1 | 214.677 | 54.3727 | 3.0982 | 4 | 1 | 20 | 38.06 |
CC#CC(=O)NCC1=COC(=O)S1 | CC#CC(=O)NCc1coc(=O)s1 | false | CCCC(C)CCC1CCC(C)C1 | O=c1occs1 | 197.215 | 48.1517 | 0.3408 | 4 | 1 | 20 | 59.31 |
CC1C(C)C2=C(SC=N2)N1CC=O | CC1c2ncsc2N(CC=O)C1C | false | CCCC1C(C)C(C)C2CCCC12 | c1nc2c(s1)NCC2 | 196.275 | 53.401 | 1.654 | 4 | 0 | 25 | 33.2 |
CS(=O)(=O)C1(CN=CN1)C(O)CO | CS(=O)(=O)C1(C(O)CO)CN=CN1 | false | CCC(C)C1(C(C)(C)C)CCCC1 | C1=NCCN1 | 208.239 | 47.1621 | -2.288 | 6 | 3 | 25 | 98.99 |
OC1=C(SN=C1)C1CCC=NNC1 | Oc1cnsc1C1CCC=NNC1 | false | CC1CCCC1C1CCCCCC1 | C1=NNCC(c2ccns2)CC1 | 197.263 | 52.2485 | 1.3015 | 5 | 2 | 24 | 57.51 |
CCC(OCC#C)C1=C(O)C=NS1 | C#CCOC(CC)c1sncc1O | false | CCCCC(CC)C1CCCC1C | c1cnsc1 | 197.259 | 51.5958 | 1.9496 | 4 | 1 | 24 | 42.35 |
CN(C)C1(CC1C1=CC=NS1)C=C | C=CC1(N(C)C)CC1c1ccns1 | false | CCC1(C(C)C)CC1C1CCCC1 | c1cc(C2CC2)sn1 | 194.303 | 56.087 | 2.1168 | 3 | 0 | 27 | 16.13 |
CC12CN1N1C(O)=C(O)C(Cl)=C1C2 | CC12Cc3c(Cl)c(O)c(O)n3N1C2 | false | CC1C(C)C2CC3(C)CC3C2C1C | c1cc2n(c1)N1CC1C2 | 200.625 | 47.9646 | 0.8191 | 4 | 2 | 22 | 48.4 |
CC1=CSN=C1S(=O)(=O)OCCN | Cc1csnc1S(=O)(=O)OCCN | false | CCCCC(C)(C)C1CCCC1C | c1cnsc1 | 222.291 | 49.0432 | 0.11552 | 6 | 1 | 23 | 82.28 |
CN(C=O)N1C2C(NC1=S)C2C=O | CN(C=O)N1C(=S)NC2C(C=O)C21 | false | CCC(C)C1C(C)CC2C(CC)C21 | S=C1NC2CC2N1 | 199.235 | 48.5297 | -1.2544 | 3 | 1 | 22 | 52.65 |
CC1(CO)COC(=O)C2=CSN=C12 | CC1(CO)COC(=O)c2csnc21 | false | CCC1(C)CCC(C)C2CCCC21 | O=C1OCCc2nscc21 | 199.231 | 46.8343 | 0.5635 | 5 | 1 | 22 | 59.42 |
CC(CCO)C1OC=CNS1(=O)=O | CC(CCO)C1OC=CNS1(=O)=O | true | CCCC(C)C1CCCCC1(C)C | O=S1(=O)COC=CN1 | 207.251 | 46.9353 | -0.2482 | 4 | 2 | 26 | 75.63 |
CNNC(=S)NN1CC=CC(=C)C1 | C=C1C=CCN(NC(=S)NNC)C1 | false | CCCC(C)CC1CCCC(C)C1 | C=C1C=CCNC1 | 198.295 | 57.7821 | -0.0721 | 3 | 3 | 27 | 39.33 |
C=CC=NNCC#CC1=NSC=N1 | C=CC=NNCC#Cc1ncsn1 | false | CCCCCCCCC1CCCC1 | c1ncsn1 | 192.247 | 53.4787 | 0.651 | 5 | 1 | 21 | 50.17 |
CCC1(O)CN(C2CC12)S(C)(=O)=O | CCC1(O)CN(S(C)(=O)=O)C2CC21 | false | CCC1(C)CC(C(C)(C)C)C2CC21 | C1CC2CC2N1 | 205.279 | 48.6856 | -0.2088 | 3 | 1 | 28 | 57.61 |
OC12CC(C1)N1N=CSC1=NC2=N | N=C1N=C2SC=NN2C2CC1(O)C2 | false | CC1CC2CCCC2C2CC1(C)C2 | N=C1N=C2SC=NN2C2CC1C2 | 196.235 | 51.0555 | 0.21887 | 5 | 2 | 21 | 72.04 |
O=CC1C2CC(CC12)C1=CSN=C1 | O=CC1C2CC(c3cnsc3)CC12 | false | CCC1C2CC(C3CCCC3)CC12 | c1nscc1C1CC2CC2C1 | 193.271 | 50.623 | 2.0816 | 3 | 0 | 24 | 29.96 |
OCCC1OCC1(O)S(=O)(=O)C=C | C=CS(=O)(=O)C1(O)COC1CCO | false | CCCC1CCC1(C)C(C)(C)CC | C1COC1 | 208.235 | 45.5094 | -0.9855 | 5 | 2 | 25 | 83.83 |
CC1=C(Cl)C=C(CC(=C)C=NN)O1 | C=C(C=NN)Cc1cc(Cl)c(C)o1 | false | CCCC(C)CC1CC(C)C(C)C1 | c1ccoc1 | 198.653 | 53.9784 | 2.28462 | 3 | 1 | 24 | 51.52 |
CC(NC1=C(Cl)C(N)=NO1)=CC#N | CC(=CC#N)Nc1onc(N)c1Cl | false | CCCC(C)CC1CCC(C)C1C | c1cnoc1 | 198.613 | 48.9181 | 1.74948 | 5 | 2 | 20 | 87.87 |
COC(C)ONC(=S)N(C)C(C)C | COC(C)ONC(=S)N(C)C(C)C | true | CCC(C)CCC(C)C(C)C(C)C | 206.311 | 56.1887 | 1.1251 | 3 | 1 | 31 | 33.73 | |
C=C1C2C3COC2C(C3)OS1(=O)=O | C=C1C2C3COC2C(C3)OS1(=O)=O | true | CC1C2C3CCC2C(C3)CC1(C)C | C=C1C2C3COC2C(C3)OS1(=O)=O | 202.231 | 44.2698 | 0.2636 | 4 | 0 | 23 | 52.6 |
OC(=O)C12CC1NC(=S)N2CC=C | C=CCN1C(=S)NC2CC21C(=O)O | false | CCCC1C(C)CC2CC21C(C)C | S=C1NC2CC2N1 | 198.247 | 51.4085 | -0.0418 | 2 | 2 | 23 | 52.57 |
CCC=C(CNN=CN)S(N)(=O)=O | CCC=C(CNN=CN)S(N)(=O)=O | true | CCCCCC(CCC)C(C)(C)C | 206.271 | 52.1633 | -0.9396 | 4 | 3 | 27 | 110.57 | |
CN1NC(=O)C(C)=C1C1=CC=CS1 | Cc1c(-c2cccs2)n(C)[nH]c1=O | false | CC1CC(C)C(C2CCCC2)C1C | O=c1cc(-c2cccs2)[nH][nH]1 | 194.259 | 54.0837 | 1.75032 | 3 | 1 | 23 | 37.79 |
OC(C=C)C(=CC#C)C1=CC=NS1 | C#CC=C(c1ccns1)C(O)C=C | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 191.255 | 55.1278 | 1.7066 | 3 | 1 | 22 | 33.12 |
NS(=O)(=O)C1NN=CC1(O)CC#C | C#CCC1(O)C=NNC1S(N)(=O)=O | false | CCCC1(C)CCCC1C(C)(C)C | C1=NNCC1 | 203.223 | 46.9227 | -2.0556 | 5 | 3 | 22 | 104.78 |
O=S1(=O)CC=CC(C#C)N1CC#C | C#CCN1C(C#C)C=CCS1(=O)=O | false | CCCC1C(CC)CCCC1(C)C | O=S1(=O)CC=CCN1 | 195.243 | 51.0868 | -0.177 | 2 | 0 | 22 | 37.38 |
NCCNCCC1=C(Cl)C=C(N)N1 | NCCNCCc1[nH]c(N)cc1Cl | false | CCCCCCC1CC(C)CC1C | c1cc[nH]c1 | 202.689 | 55.8432 | 0.3411 | 3 | 4 | 28 | 79.86 |
CC1=C(N)C(=CS1)C1=NCCN1N | Cc1scc(C2=NCCN2N)c1N | false | CC1CCC(C2CCCC2C)C1C | c1cc(C2=NCCN2)cs1 | 196.279 | 55.7658 | 0.57462 | 5 | 2 | 25 | 67.64 |
CNN(C(C)CC=C)S(=O)(=O)C#N | C=CCC(C)N(NC)S(=O)(=O)C#N | false | CCCC(C)C(CC)C(C)(C)CC | 203.267 | 49.7075 | 0.19828 | 4 | 1 | 26 | 73.2 | |
CNC1=C(Cl)C(=NC)C(Cl)=C(C)N1 | CN=c1c(Cl)c(C)[nH]c(NC)c1Cl | false | CCC1CC(C)C(C)C(CC)C1C | N=c1cc[nH]cc1 | 220.103 | 56.5834 | 2.20212 | 2 | 2 | 24 | 40.18 |
NC(=S)NC1CC2COC1ON=C2 | NC(=S)NC1CC2C=NOC1OC2 | false | CC(C)CC1CC2CCCC1CC2 | C1=NOC2CCC1CO2 | 201.251 | 51.1331 | -0.4332 | 4 | 2 | 24 | 68.87 |
O=CS(=O)(=O)C1COCC1=CC#C | C#CC=C1COCC1S(=O)(=O)C=O | false | CCCC1CCCC1C(C)(C)CC | C=C1CCOC1 | 200.215 | 47.1933 | -0.4502 | 4 | 0 | 21 | 60.44 |
CC1OC2(C)C1C=CCCS2(=O)=O | CC1OC2(C)C1C=CCCS2(=O)=O | true | CC1CC2(C)C1CCCCC2(C)C | O=S1(=O)CCC=CC2COC21 | 202.275 | 49.9858 | 1.1122 | 3 | 0 | 27 | 43.37 |
CN=C1N(SC=C1CN)C(C)=NO | CN=c1c(CN)csn1C(C)=NO | false | CCC(C)C1CCC(CC)C1CC | N=c1ccs[nH]1 | 200.267 | 51.9809 | 0.1945 | 6 | 2 | 25 | 75.9 |
CC1OCS(=O)(=O)C2NN=CNC12 | CC1OCS(=O)(=O)C2NN=CNC12 | true | CC1CCC(C)(C)C2CCCCC12 | O=S1(=O)COCC2NC=NNC21 | 205.239 | 46.6732 | -1.3918 | 6 | 2 | 24 | 79.79 |
ClC1=C2CCON=CN2C(C=C)=C1 | C=Cc1cc(Cl)c2n1C=NOCC2 | false | CCC1CC(C)C2CCCCCC12 | C1=NOCCc2cccn21 | 196.637 | 53.079 | 2.1486 | 3 | 0 | 22 | 26.52 |
CC#CC1COC1C1=CNC(=O)S1 | CC#CC1COC1c1c[nH]c(=O)s1 | false | CCCC1CCC1C1CCC(C)C1 | O=c1[nH]cc(C2CCO2)s1 | 195.243 | 50.5727 | 1.1472 | 3 | 1 | 22 | 42.09 |
NC1(CC=CC(O)C1=C)S(N)(=O)=O | C=C1C(O)C=CCC1(N)S(N)(=O)=O | false | CC1CCCC(C)(C(C)(C)C)C1C | C=C1CC=CCC1 | 204.251 | 48.9294 | -1.1931 | 4 | 3 | 25 | 106.41 |
OC1=CSN(C(=N)C(=C)C#N)C1=N | C=C(C#N)C(=N)n1scc(O)c1=N | false | CCC(C)C(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 194.219 | 47.7062 | 0.63982 | 6 | 3 | 19 | 96.65 |
ClC1=CNC(CN2OC=NN=C2)=C1 | Clc1c[nH]c(CN2C=NN=CO2)c1 | false | CC1CCC(CC2CCCCC2)C1 | C1=NN=CN(Cc2ccc[nH]2)O1 | 198.613 | 49.4147 | 1.3869 | 4 | 1 | 20 | 52.98 |
CCC(=C)C1CCN1S(=O)(=O)OC | C=C(CC)C1CCN1S(=O)(=O)OC | false | CCC(C)C1CCC1C(C)(C)CC | C1CNC1 | 205.279 | 50.4708 | 0.9181 | 3 | 0 | 28 | 46.61 |
N=CN(CC#C)C1=NS(=O)(=O)CC1 | C#CCN(C=N)C1=NS(=O)(=O)CC1 | false | CCCC(CC)C1CCC(C)(C)C1 | O=S1(=O)CCC=N1 | 199.235 | 50.1615 | -0.33933 | 3 | 1 | 22 | 73.59 |
CC1(N)C(CC2=C1SN=N2)ON=C | C=NOC1Cc2nnsc2C1(C)N | false | CCCC1CC2CCCC2C1(C)C | C1Cc2nnsc2C1 | 198.251 | 49.5744 | 0.2689 | 6 | 1 | 23 | 73.39 |
CC1CC2=CS(=O)(=O)C(O)C22NC12 | CC1CC2=CS(=O)(=O)C(O)C23NC13 | false | CC1CC2CC(C)(C)C(C)C23CC13 | O=S1(=O)C=C2CCC3NC23C1 | 201.247 | 46.4453 | -0.6325 | 4 | 2 | 24 | 76.31 |
C=CC1=NSC2=NNCC(=O)CN12 | C=CC1=NSC2=NNCC(=O)CN12 | true | CCC1CCC2CCCC(C)CC12 | O=C1CNN=C2SN=CN2C1 | 196.235 | 52.3737 | -0.022 | 6 | 1 | 21 | 57.06 |
CN1N=C(N)CC(=C)C1S(C)(=O)=O | C=C1CC(N)=NN(C)C1S(C)(=O)=O | false | CC1CC(C)C(C(C)(C)C)C(C)C1 | C=C1CC=NNC1 | 203.267 | 51.7742 | -0.479 | 5 | 1 | 26 | 75.76 |
CCC(=O)N1C(CN)COS1(=O)=O | CCC(=O)N1C(CN)COS1(=O)=O | true | CCC(C)C1C(CC)CCC1(C)C | O=S1(=O)NCCO1 | 208.239 | 44.8512 | -1.1727 | 5 | 1 | 25 | 89.7 |
CC1CN1C(C=C)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(C=C)N1CC1C | false | CCCC(C)(C)C(CC)C1CC1C | C1CN1 | 201.291 | 54.1368 | 0.8034 | 3 | 0 | 28 | 37.15 |
O=CCN1CC11C(=O)NCS1(=O)=O | O=CCN1CC12C(=O)NCS2(=O)=O | false | CCCC1CC12C(C)CCC2(C)C | O=C1NCS(=O)(=O)C12CN2 | 204.207 | 42.2975 | -2.3007 | 5 | 1 | 21 | 83.32 |
NC1C(=N)N(O)S(=O)(=O)C11CCC1 | N=C1C(N)C2(CCC2)S(=O)(=O)N1O | false | CC1C(C)C(C)(C)C2(CCC2)C1C | N=C1CC2(CCC2)S(=O)(=O)N1 | 205.239 | 44.8294 | -0.75173 | 5 | 3 | 24 | 107.48 |
CC1CN2C1CC1=C(CN)SN=C21 | CC1CN2c3nsc(CN)c3CC12 | false | CCC1CCC2C1CC1C(C)CC12 | c1snc2c1CC1CCN21 | 195.291 | 54.0074 | 0.9826 | 4 | 1 | 26 | 42.15 |
C1C2CC3(CC12)NC3C1=NSN=N1 | C1C2CC3(CC12)NC3c1nnsn1 | false | C1CCC(C2CC23CC2CC2C3)C1 | C1C2CC3(CC12)NC3c1nnsn1 | 194.263 | 47.1427 | 0.7461 | 5 | 1 | 23 | 60.61 |
CNC1CC1(CC#N)S(=O)(=O)OC | CNC1CC1(CC#N)S(=O)(=O)OC | true | CCCC1(C(C)(C)CC)CC1CC | C1CC1 | 204.251 | 46.3545 | -0.39322 | 5 | 1 | 25 | 79.19 |
CC=C(C#C)C1=C(SC=C1C)C=C | C#CC(=CC)c1c(C)csc1C=C | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 188.295 | 61.631 | 3.73602 | 1 | 0 | 25 | 0 |
CC1C=CCS(=O)(=O)C=CC1CO | CC1C=CCS(=O)(=O)C=CC1CO | true | CCC1CCC(C)(C)CCCC1C | O=S1(=O)C=CCCC=CC1 | 202.275 | 51.8066 | 0.7293 | 3 | 1 | 27 | 54.37 |
O=S1(=O)COC=CC11OCOC=C1 | O=S1(=O)COC=CC12C=COCO2 | false | CC1(C)CCCCC12CCCCC2 | O=S1(=O)COC=CC12C=COCO2 | 204.203 | 42.9198 | 0.1169 | 5 | 0 | 21 | 61.83 |
C=CN1C=C(N=N1)S(=O)(=O)N1CC1 | C=Cn1cc(S(=O)(=O)N2CC2)nn1 | false | CCC1CCC(C(C)(C)C2CC2)C1 | O=S(=O)(c1c[nH]nn1)N1CC1 | 200.223 | 45.1678 | -0.6171 | 5 | 0 | 21 | 67.86 |
CN=CN1OS(=O)(=O)C2(CC2)C=C1 | CN=CN1C=CC2(CC2)S(=O)(=O)O1 | false | CCCC1CCC2(CC2)C(C)(C)C1 | O=S1(=O)ONC=CC12CC2 | 202.235 | 47.3648 | 0.2678 | 4 | 0 | 23 | 58.97 |
S=C1NCCC=NNCCCON1 | S=C1NCCC=NNCCCON1 | true | CC1CCCCCCCCCCC1 | S=C1NCCC=NNCCCON1 | 202.283 | 55.4171 | -0.2487 | 4 | 3 | 27 | 57.68 |
O=S1(=O)NC2C3C4CC2NC1CC34 | O=S1(=O)NC2C3CC4C(CC1N3)C42 | false | CC1(C)CC2C3CC4C(CC1C3)C24 | O=S1(=O)NC2C3CC4C(CC1N3)C42 | 200.263 | 46.2592 | -0.7581 | 3 | 2 | 25 | 58.2 |
CC(CN)CCC1=CSN=C1NO | CC(CN)CCc1csnc1NO | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 201.295 | 54.0626 | 1.4716 | 5 | 3 | 28 | 71.17 |
O=CC1NC2C1COC1=C2C=NS1 | O=CC1NC2c3cnsc3OCC12 | false | CCC1CC2C3CCCC3CCC12 | c1nsc2c1C1NCC1CO2 | 196.231 | 46.8277 | 0.3635 | 5 | 1 | 21 | 51.22 |
CC1C2C3CN3C(CS1(=O)=O)C2=C | C=C1C2C3CN3C1CS(=O)(=O)C2C | false | CC1C2CC(C)(C)C(C)C1C1CC21 | C=C1C2CS(=O)(=O)CC1N1CC21 | 199.275 | 50.1608 | 0.0421 | 3 | 0 | 26 | 37.15 |
CC=CS(=O)(=O)C1=C(C)NC(=O)S1 | CC=CS(=O)(=O)c1sc(=O)[nH]c1C | false | CCCC(C)(C)C1CC(C)CC1C | O=c1[nH]ccs1 | 219.287 | 51.6765 | 1.05212 | 4 | 1 | 22 | 67 |
C=CC1NS(=O)(=O)C11OCC=NO1 | C=CC1NS(=O)(=O)C12OCC=NO2 | false | CCC1CC(C)(C)C12CCCCC2 | O=S1(=O)NCC12OCC=NO2 | 204.207 | 44.3005 | -0.8396 | 5 | 1 | 21 | 76.99 |
CN=C(N1CC1)C1=C(O)OC=C1Cl | CN=C(c1c(Cl)coc1O)N1CC1 | false | CCC(C1CC1)C1C(C)CCC1C | N=C(c1ccoc1)N1CC1 | 200.625 | 49.4168 | 1.3306 | 3 | 1 | 22 | 48.74 |
C=C1C2CC3=NSC=C3N2NC1=N | C=C1C(=N)NN2c3csnc3CC12 | false | CC1CC2C3CCCC3CC2C1C | C=C1C(=N)NN2c3csnc3CC12 | 192.247 | 52.0874 | 0.92587 | 4 | 2 | 21 | 52.01 |
CC(O)C(C=O)C1=CC(N)=C(O)S1 | CC(O)C(C=O)c1cc(N)c(O)s1 | false | CCC(C(C)C)C1CC(C)C(C)C1 | c1ccsc1 | 201.247 | 50.882 | 0.6992 | 5 | 3 | 24 | 83.55 |
O=CC1=NN=C(S1)C1=CCNC1=O | O=Cc1nnc(C2=CCNC2=O)s1 | false | CCC1CCC(C2CCCC2C)C1 | O=C1NCC=C1c1nncs1 | 195.203 | 46.2832 | -0.1362 | 5 | 1 | 18 | 71.95 |
CCNC1=CC=C2C(C)S(=O)(=O)N12 | CCNc1ccc2n1S(=O)(=O)C2C | false | CCCC1CCC2C(C)C(C)(C)C12 | O=S1(=O)Cc2cccn21 | 200.263 | 51.3285 | 1.1724 | 4 | 1 | 25 | 51.1 |
CNN=CNC1=CC(N)=C(S1)C=C | C=Cc1sc(NC=NNC)cc1N | false | CCCCCC1CC(C)C(CC)C1 | c1ccsc1 | 196.279 | 59.9968 | 1.5479 | 4 | 3 | 25 | 62.44 |
NCC=C1CNC2=C1SC(CO)=C2 | NCC=C1CNc2cc(CO)sc21 | false | CCCC1CCC2CC(CC)CC12 | C=C1CNc2ccsc21 | 196.275 | 55.7629 | 1.008 | 4 | 3 | 25 | 58.28 |
CC1=C(N2SN=CC2=O)C(=O)OC1 | CC1=C(n2sncc2=O)C(=O)OC1 | false | CC1CCCC1C1C(C)CCC1C | O=C1OCC=C1n1sncc1=O | 198.203 | 46.223 | 0.0926 | 6 | 0 | 19 | 61.19 |
CC1OC2(CONC(=S)NC12)C=O | CC1OC2(C=O)CONC(=S)NC12 | false | CCC12CCCC(C)CC1C(C)C2 | S=C1NOCC2OCC2N1 | 202.235 | 47.9514 | -0.8793 | 4 | 2 | 23 | 59.59 |
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