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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC(=NO)C#CC1=NOC=C1Cl | NCC(C#Cc1nocc1Cl)=NO | false | CCC(CC)CCC1CCCC1C | c1cnoc1 | 199.597 | 46.6669 | 0.4684 | 5 | 2 | 19 | 84.64 |
O=C1OC2=C(C=CC2)C2=C1SC=N2 | O=c1oc2c(c3ncsc13)C=CC2 | false | CC1CC2CCCC2C2CCCC12 | O=c1oc2c(c3ncsc13)C=CC2 | 191.211 | 50.894 | 1.8188 | 4 | 0 | 18 | 43.1 |
CC12CCC1N=C(N2)C1=CSC=N1 | CC12CCC1N=C(c1cscn1)N2 | false | CC12CCC1CC(C1CCCC1)C2 | c1nc(C2=NC3CCC3N2)cs1 | 193.275 | 53.2137 | 1.414 | 4 | 1 | 24 | 37.28 |
CC1CC(=N)NC=CC=CS1(=O)=O | CC1CC(=N)NC=CC=CS1(=O)=O | true | CC1CCCCCC(C)(C)C(C)C1 | N=C1CCS(=O)(=O)C=CC=CN1 | 200.263 | 52.1412 | 0.78767 | 3 | 2 | 25 | 70.02 |
ClC1=CC=C(C=C1)N1CC(=O)N=C1 | O=C1CN(c2ccc(Cl)cc2)C=N1 | false | CC1CCC(C2CCC(C)C2)CC1 | O=C1CN(c2ccccc2)C=N1 | 194.621 | 52.297 | 1.7149 | 2 | 0 | 20 | 32.67 |
C=C1CNC(=S)NC2=C1CC1OC21 | C=C1CNC(=S)NC2=C1CC1OC21 | true | CC1CCC(C)C2CC3CC3C2C1 | C=C1CNC(=S)NC2=C1CC1OC21 | 194.259 | 53.1804 | 0.4455 | 2 | 2 | 23 | 36.59 |
O=S1(=O)COCON1C1C=CC=C1 | O=S1(=O)COCON1C1C=CC=C1 | true | CC1(C)CCCCC1C1CCCC1 | O=S1(=O)COCON1C1C=CC=C1 | 203.219 | 44.7308 | -0.0104 | 4 | 0 | 22 | 55.84 |
OC1CS(=O)(=O)C2C3NC3C=CC12 | O=S1(=O)CC(O)C2C=CC3NC3C21 | false | CC1CC(C)(C)C2C1CCC1CC12 | O=S1(=O)CCC2C=CC3NC3C21 | 201.247 | 46.9233 | -1.3293 | 4 | 2 | 24 | 76.31 |
CC1CC2=C(SC(C)=C2)C(C1)=CO | Cc1cc2c(s1)C(=CO)CC(C)C2 | false | CCC1CC(C)CC2CC(C)CC12 | C=C1CCCc2ccsc21 | 194.299 | 57.1468 | 3.53772 | 2 | 1 | 27 | 20.23 |
O=S1(=O)OCCC1=CC1CCCC1 | O=S1(=O)OCCC1=CC1CCCC1 | true | CC1(C)CCCC1CC1CCCC1 | O=S1(=O)OCCC1=CC1CCCC1 | 202.275 | 49.5298 | 1.8106 | 3 | 0 | 27 | 43.37 |
CC1CNN=CNCS(=O)(=O)C1O | CC1CNN=CNCS(=O)(=O)C1O | true | CC1CCCCCCC(C)(C)C1C | O=S1(=O)CCCNN=CNC1 | 207.255 | 48.588 | -1.5507 | 6 | 3 | 26 | 90.79 |
CC=C1NC(=O)N=C2SN(N)C=C12 | CC=c1[nH]c(=O)nc2c1=CN(N)S2 | false | CCC1CC(C)CC2CC(C)CC12 | C=c1[nH]c(=O)nc2c1=CNS2 | 196.235 | 50.5951 | -1.4953 | 5 | 2 | 21 | 75.01 |
CNNC(=S)NC=C(OC)C#CC | CC#CC(=CNC(=S)NNC)OC | false | CCCC(C)CCC(CC)CCC | 199.279 | 56.4711 | 0.096 | 3 | 3 | 26 | 45.32 | |
CC1ON2C=NS(=O)(=O)C22CC12O | CC1ON2C=NS(=O)(=O)C23CC13O | false | CC1CC2CCC(C)(C)C23CC13C | O=S1(=O)N=CN2OCC3CC321 | 204.207 | 42.0956 | -1.1751 | 5 | 1 | 21 | 79.2 |
CC1=NC=C(S1)C=C1CCCC1=O | Cc1ncc(C=C2CCCC2=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | O=C1CCCC1=Cc1cncs1 | 193.271 | 53.686 | 2.58792 | 3 | 0 | 24 | 29.96 |
COC1C2NC1C1=CSN=C1C2N | COC1C2NC1C(N)c1nscc12 | false | CCC1C2CC1C1CCCC1C2C | c1snc2c1C1CC(C2)N1 | 197.263 | 49.5041 | 0.1844 | 5 | 2 | 24 | 60.17 |
CC1=C2C3NC3C(O)C2=C(S1)C=C | C=Cc1sc(C)c2c1C(O)C1NC21 | false | CCC1CC(C)C2C3CC3C(C)C12 | c1scc2c1CC1NC21 | 193.271 | 53.7715 | 1.75942 | 3 | 2 | 24 | 42.17 |
CC1(COS(C)(=O)=O)COC(=C)C1 | C=C1CC(C)(COS(C)(=O)=O)CO1 | false | CC1CCC(C)(CCC(C)(C)C)C1 | C=C1CCCO1 | 206.263 | 48.6118 | 0.9029 | 4 | 0 | 27 | 52.6 |
CC1=C2C3CC3(O)C(N)C2=C(O)S1 | Cc1sc(O)c2c1C1CC1(O)C2N | false | CC1CC(C)C2C1C(C)C1(C)CC21 | c1scc2c1CC1CC21 | 197.259 | 49.957 | 0.99392 | 4 | 3 | 24 | 66.48 |
O=C1C=NN2SC=C(C#CC#N)N12 | N#CC#Cc1csn2ncc(=O)n12 | false | CCCCC1CCC2CCC(C)C12 | O=c1cnn2sccn12 | 190.187 | 45.279 | -0.26942 | 6 | 0 | 15 | 62.57 |
CC=CS(=O)(=O)N1C(=C)CNC1=S | C=C1CNC(=S)N1S(=O)(=O)C=CC | false | CCCC(C)(C)C1C(C)CCC1C | C=C1CNC(=S)N1 | 218.303 | 55.3135 | 0.5536 | 3 | 1 | 23 | 49.41 |
CC1N=C2SC(=O)ON2CC2NC12 | CC1N=C2SC(=O)ON2CC2NC12 | true | CC1CC2CC(C)C3CC3CC2C1 | O=C1ON2CC3NC3CN=C2S1 | 199.235 | 48.3867 | 0.1853 | 6 | 1 | 22 | 63.84 |
CC12CC3CC3C1C1=C(N2)C=NS1 | CC12CC3CC3C1c1sncc1N2 | false | CC12CC3CCCC3C1C1CC1C2 | c1nsc2c1NC1CC3CC3C21 | 192.287 | 53.0967 | 2.4507 | 3 | 1 | 25 | 24.92 |
CC(=CC=O)C(=C)C1=CNC(=O)S1 | C=C(C(C)=CC=O)c1c[nH]c(=O)s1 | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 195.243 | 53.7947 | 1.5948 | 3 | 1 | 22 | 49.93 |
CS(=O)(=O)C#CCCN1N=CC=N1 | CS(=O)(=O)C#CCCn1nccn1 | false | CC(C)(C)CCCCC1CCCC1 | c1cn[nH]n1 | 199.235 | 47.2588 | -0.3263 | 5 | 0 | 22 | 64.85 |
OCC1=C(C=CS1)C(=C)C#CC=O | C=C(C#CC=O)c1ccsc1CO | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 192.239 | 53.1158 | 1.4559 | 3 | 1 | 21 | 37.3 |
CC(CO)OC1CC2=C(O1)N=CS2 | CC(CO)OC1Cc2scnc2O1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2c(s1)CCO2 | 201.247 | 47.8668 | 0.8015 | 5 | 1 | 24 | 51.58 |
CC(C)S(=O)(=O)C(C)C(C)C1CN1 | CC(C1CN1)C(C)S(=O)(=O)C(C)C | false | CC(C1CC1)C(C)C(C)(C)C(C)C | C1CN1 | 205.323 | 54.4725 | 0.806 | 3 | 1 | 32 | 56.08 |
CC1=NN(N=C(C#C)C#C)C(=O)S1 | C#CC(C#C)=Nn1nc(C)sc1=O | false | CCC(CC)CC1CC(C)CC1C | O=c1[nH]ncs1 | 191.215 | 51.61 | 0.08372 | 5 | 0 | 18 | 47.25 |
CCC1C2OC2C(C)C2=C1C=NS2 | CCC1c2cnsc2C(C)C2OC12 | false | CCC1C2CCCC2C(C)C2CC21 | c1nsc2c1CC1OC1C2 | 195.287 | 52.222 | 2.5212 | 3 | 0 | 26 | 25.42 |
N=C1SC(=O)SN1CC1CC1C#C | C#CC1CC1Cn1sc(=O)sc1=N | false | CCC1CC1CC1CC(C)CC1C | N=c1sc(=O)sn1CC1CC1 | 212.299 | 52.7407 | 0.72007 | 5 | 1 | 21 | 45.85 |
CCN(N)C1=NCCC2=C1C=NS2 | CCN(N)C1=NCCc2sncc21 | false | CCC(C)C1CCCC2CCCC21 | C1=NCCc2sncc21 | 196.279 | 53.7894 | 0.6414 | 5 | 1 | 25 | 54.51 |
COS(=O)(=O)C1CC1C1(CC1)C#C | C#CC1(C2CC2S(=O)(=O)OC)CC1 | false | CCC(C)(C)C1CC1C1(CC)CC1 | C1CC1C1CC1 | 200.259 | 48.3238 | 0.7645 | 3 | 0 | 25 | 43.37 |
CC1=C(N)N(C=O)C(=O)C(Cl)=C1C | Cc1c(C)c(N)n(C=O)c(=O)c1Cl | false | CCC1C(C)C(C)C(C)C(C)C1C | O=c1cccc[nH]1 | 200.625 | 51.7469 | 0.73904 | 4 | 1 | 22 | 65.09 |
OC1=CC=C(Cl)C(C=CCC=O)=C1 | O=CCC=Cc1cc(O)ccc1Cl | false | CCCCCC1CC(C)CCC1C | c1ccccc1 | 196.633 | 52.8318 | 2.6478 | 2 | 1 | 22 | 37.3 |
C=C1OC2=CCS(=O)(=O)C2ON=C1 | C=C1C=NOC2C(=CCS2(=O)=O)O1 | false | CC1CCCC2C(CCC2(C)C)C1 | C=C1C=NOC2C(=CCS2(=O)=O)O1 | 201.203 | 45.4598 | 0.1711 | 5 | 0 | 20 | 64.96 |
COCC1CNC(CS(O)(=O)=O)C1 | COCC1CNC(CS(=O)(=O)O)C1 | false | CCCC1CCC(CC(C)(C)C)C1 | C1CCNC1 | 209.267 | 48.1893 | -0.5013 | 4 | 2 | 28 | 75.63 |
CC1=CN2N=CN(O)C2=C(Cl)C1=O | Cc1cn2ncn(O)c2c(Cl)c1=O | false | CC1CC2CCC(C)C2C(C)C1C | O=c1ccn2nc[nH]c2c1 | 199.597 | 46.3835 | 0.69512 | 5 | 1 | 19 | 59.53 |
C=C1N(C=N)C=C(NS1(=O)=O)C#N | C=C1N(C=N)C=C(C#N)NS1(=O)=O | false | CCC1CC(CC)C(C)C(C)(C)C1 | C=C1NC=CNS1(=O)=O | 198.207 | 45.5142 | -0.33535 | 4 | 2 | 19 | 97.05 |
COC1=C(C)C(C)N2C=CC(Cl)=C12 | COC1=C(C)C(C)n2ccc(Cl)c21 | false | CCC1C(C)C(C)C2CCC(C)C12 | C1=Cc2cccn2C1 | 197.665 | 53.756 | 3.0935 | 2 | 0 | 25 | 14.16 |
CNS(=O)(=O)C1C2CC(=O)C1(C)O2 | CNS(=O)(=O)C1C2CC(=O)C1(C)O2 | true | CCC(C)(C)C1C2CC(C)C1(C)C2 | O=C1CC2CC1O2 | 205.235 | 44.6695 | -0.9655 | 4 | 1 | 24 | 72.47 |
CC(C=NN)C1=C(Cl)C(O)=C(O)O1 | CC(C=NN)c1oc(O)c(O)c1Cl | false | CCCC(C)C1CC(C)C(C)C1C | c1ccoc1 | 204.613 | 48.142 | 1.3922 | 5 | 3 | 22 | 91.98 |
CC1=COC2(CC2)ON1C(=S)NO | CC1=COC2(CC2)ON1C(=S)NO | true | CCC(C)C1CC2(CCC1C)CC2 | C1=COC2(CC2)ON1 | 202.235 | 47.2512 | 0.8653 | 4 | 2 | 23 | 53.96 |
NC(=N)C1=CC(CNC(=S)N1)C=C | C=CC1C=C(C(=N)N)NC(=S)NC1 | false | CCC1CCC(C)CC(C(C)C)C1 | S=C1NC=CCCN1 | 196.279 | 57.4205 | 0.08617 | 2 | 4 | 25 | 73.93 |
N=C1NC(C=C1)=C1C=CCS1(=O)=O | N=C1C=CC(=C2C=CCS2(=O)=O)N1 | false | CC1CCC(C2CCCC2(C)C)C1 | N=C1C=CC(=C2C=CCS2(=O)=O)N1 | 196.231 | 49.9552 | 0.31927 | 3 | 2 | 21 | 70.02 |
O=C1C=CC2=C(C=CS2)C=CC1=O | O=c1ccc2ccsc2ccc1=O | false | CC1CCC2CCCC2CCC1C | O=c1ccc2ccsc2ccc1=O | 190.223 | 54.365 | 1.6217 | 3 | 0 | 19 | 34.14 |
O=C1C2OC1C1C2N1S(=O)(=O)C#C | C#CS(=O)(=O)N1C2C3OC(C3=O)C21 | false | CCC(C)(C)C1C2C3CC(C3C)C21 | O=C1C2OC1C1NC21 | 199.187 | 40.8358 | -1.6902 | 4 | 0 | 18 | 63.45 |
CCC1(O)CC=NNC(=S)N(C)C1 | CCC1(O)CC=NNC(=S)N(C)C1 | true | CCC1(C)CCCCC(C)C(C)C1 | S=C1NCCCC=NN1 | 201.295 | 56.7135 | 0.3233 | 3 | 2 | 28 | 47.86 |
C1NCC1C1COC2=NSC=C2O1 | c1snc2c1OC(C1CNC1)CO2 | false | C1CC(C2CCC3CCCC3C2)C1 | c1snc2c1OC(C1CNC1)CO2 | 198.247 | 48.3847 | 0.5023 | 5 | 1 | 23 | 43.38 |
NC(C#C)C(=O)N1N=CCS1(=O)=O | C#CC(N)C(=O)N1N=CCS1(=O)=O | false | CCC(C)C(C)C1CCCC1(C)C | O=S1(=O)CC=NN1 | 201.207 | 45.9332 | -1.8953 | 5 | 1 | 20 | 92.83 |
COC1(CC=O)C(C)NNS1(=O)=O | COC1(CC=O)C(C)NNS1(=O)=O | true | CCCC1(CC)C(C)CCC1(C)C | O=S1(=O)CCNN1 | 208.239 | 45.0742 | -1.2558 | 5 | 2 | 25 | 84.5 |
N=C1NC2=C(CC(OC=C2)C#N)S1 | N#CC1Cc2sc(=N)[nH]c2C=CO1 | false | CCC1CCCC2CC(C)CC2C1 | N=c1[nH]c2c(s1)CCOC=C2 | 193.231 | 47.7484 | 0.99125 | 4 | 2 | 20 | 72.66 |
CCOC=C(CS(=O)(=O)CC)C#C | C#CC(=COCC)CS(=O)(=O)CC | false | CCCCC(CC)CC(C)(C)CC | 202.275 | 52.8698 | 0.9747 | 3 | 0 | 27 | 43.37 | |
CC12CCC(O)C(C(=O)O1)S2(=O)=O | CC12CCC(O)C(C(=O)O1)S2(=O)=O | true | CC1CCC2(C)CC(C)C1C2(C)C | O=C1OC2CCCC1S2(=O)=O | 206.219 | 42.4456 | -0.8025 | 5 | 1 | 23 | 80.67 |
CC=C(OC1=CC(N)=NS1)C(C)N | CC=C(Oc1cc(N)ns1)C(C)N | false | CCC(CC1CCC(C)C1)C(C)C | c1cnsc1 | 199.279 | 54.5608 | 1.3551 | 5 | 2 | 26 | 74.16 |
CC=C(C)C1=CSC2=C1CNC2C | CC=C(C)c1csc2c1CNC2C | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2c(s1)CNC2 | 193.315 | 58.8987 | 3.3355 | 2 | 1 | 28 | 12.03 |
O=CC12NS(=O)(=O)C1NCC1CC21 | O=CC12NS(=O)(=O)C1NCC1CC12 | false | CCC12CC(C)(C)C1CCC1CC12 | O=S1(=O)NC2C3CC3CNC21 | 202.235 | 44.2382 | -1.5775 | 4 | 2 | 23 | 75.27 |
CCC(=C)OCCC1=C(C)N=CS1 | C=C(CC)OCCc1scnc1C | false | CCC(C)CCCC1CCCC1C | c1cscn1 | 197.303 | 55.938 | 2.93432 | 3 | 0 | 28 | 22.12 |
CC1=CC2=C(S1)C(C=C2C=C)C#C | C#CC1C=C(C=C)c2cc(C)sc21 | false | CCC1CC(CC)C2CC(C)CC12 | C1=Cc2ccsc2C1 | 186.279 | 58.804 | 3.35632 | 1 | 0 | 23 | 0 |
CC1=C(O)SC2=NCC3CC3ON12 | CC1=C(O)SC2=NCC3CC3ON21 | false | CC1CC2CCC3CC3CC2C1C | C1=CN2OC3CC3CN=C2S1 | 198.247 | 50.0408 | 1.4719 | 5 | 1 | 23 | 45.06 |
CON=C1C=C(N2CC12)S(C)(=O)=O | CON=C1C=C(S(C)(=O)=O)N2CC12 | false | CCCC1CC(C(C)(C)C)C2CC12 | N=C1C=CN2CC12 | 202.235 | 47.8648 | -0.4274 | 5 | 0 | 23 | 58.74 |
CN1OC2CC(O)C(C)(C2)S1(=O)=O | CN1OC2CC(O)C(C)(C2)S1(=O)=O | true | CC1CC2CC(C)C(C)(C2)C1(C)C | O=S1(=O)NOC2CCC1C2 | 207.251 | 45.2016 | -0.5248 | 4 | 1 | 26 | 66.84 |
CN(C1CS(=O)(=O)C1O)C(=N)C=C | C=CC(=N)N(C)C1CS(=O)(=O)C1O | false | CCC(C)C(C)C1CC(C)(C)C1C | O=S1(=O)CCC1 | 204.251 | 49.2683 | -0.80313 | 4 | 2 | 25 | 81.46 |
CNC1=C(Cl)C2=NCCCN2C=N1 | CNC1=C(Cl)C2=NCCCN2C=N1 | true | CCC1CCC2CCCCC2C1C | C1=CC2=NCCCN2C=N1 | 198.657 | 54.0557 | 0.7598 | 4 | 1 | 24 | 39.99 |
C=COC1C2OC2CC2=C1SC=C2 | C=COC1c2sccc2CC2OC21 | false | CCCC1C2CCCC2CC2CC21 | c1cc2c(s1)CC1OC1C2 | 194.255 | 50.707 | 2.2728 | 3 | 0 | 23 | 21.76 |
C=CC1=C(NNC2COC2)C=CS1 | C=Cc1sccc1NNC1COC1 | false | CCC1CCCC1CCC1CCC1 | c1cc(NNC2COC2)cs1 | 196.275 | 55.7754 | 1.7064 | 4 | 2 | 25 | 33.29 |
CC1NC(=S)N2NCCC2C1(C)C | CC1NC(=S)N2NCCC2C1(C)C | true | CC1CC(C)C(C)(C)C2CCCC12 | S=C1NCCC2CCNN12 | 199.323 | 57.2234 | 0.8681 | 2 | 2 | 30 | 27.3 |
CC=CCC(O)C(=CN)S(N)(=O)=O | CC=CCC(O)C(=CN)S(N)(=O)=O | true | CCCCC(C)C(CC)C(C)(C)C | 206.267 | 50.8154 | -0.5979 | 4 | 3 | 27 | 106.41 | |
CC=CC1=C(C)OC2=C1SN=C2N | CC=Cc1c(C)oc2c(N)nsc12 | false | CCCC1C(C)CC2C(C)CCC12 | c1cc2sncc2o1 | 194.259 | 55.7434 | 2.81302 | 4 | 1 | 23 | 52.05 |
OC1COC2=C(SC=C2)N2CC1C2 | OC1COc2ccsc2N2CC1C2 | false | CC1CCC2CCCC2C2CC1C2 | c1cc2c(s1)N1CC(CCO2)C1 | 197.259 | 51.5238 | 0.9376 | 4 | 1 | 24 | 32.7 |
CC1CCC2CN3SC(=O)N=C3C12 | CC1CCC2Cn3sc(=O)nc3C12 | false | CC1CC2CC3CCC(C)C3C2C1 | O=c1nc2n(s1)CC1CCCC21 | 196.275 | 51.003 | 1.4481 | 4 | 0 | 25 | 34.89 |
CCC1(C)CCC=CNS(=O)(=O)C1 | CCC1(C)CCC=CNS(=O)(=O)C1 | true | CCC1(C)CCCCCC(C)(C)C1 | O=S1(=O)CCCCC=CN1 | 203.307 | 53.6945 | 1.6296 | 2 | 1 | 30 | 46.17 |
OC1CC(=C)C(=C1)S(=O)(=O)C1CC1 | C=C1CC(O)C=C1S(=O)(=O)C1CC1 | false | CC1CC(C)C(C(C)(C)C2CC2)C1 | C=C1CCC=C1S(=O)(=O)C1CC1 | 200.259 | 49.7886 | 0.7683 | 3 | 1 | 25 | 54.37 |
NC(=S)NOCCNC(=N)C1CC1 | N=C(NCCONC(N)=S)C1CC1 | false | CC(C)CCCCCC(C)C1CC1 | C1CC1 | 202.283 | 54.3265 | -0.27193 | 3 | 4 | 27 | 83.16 |
C1N=C2SNC=C2C2NC=NC=C12 | C1=NC=C2CN=C3SNC=C3C2N1 | false | C1CCC2C(C1)CCC1CCCC12 | C1=NC=C2CN=C3SNC=C3C2N1 | 192.247 | 54.6104 | 0.4178 | 5 | 2 | 21 | 48.78 |
N=C1NSC(C=CC2NC2C#C)=N1 | C#CC1NC1C=Cc1nc(=N)[nH]s1 | false | CCC1CC1CCC1CCC(C)C1 | N=c1nc(C=CC2CN2)s[nH]1 | 192.247 | 50.8981 | -0.06253 | 4 | 3 | 21 | 74.47 |
NC1=C(Cl)C2=C(S1)N1C=COC1=C2 | Nc1sc2c(cc3occn32)c1Cl | false | CC1CC2C3CCCC3CC2C1C | c1cn2c(cc3ccsc32)o1 | 212.661 | 54.4684 | 2.9826 | 4 | 1 | 18 | 43.57 |
O=C1SN2CC3OCOC3CC2=N1 | O=c1nc2n(s1)CC1OCOC1C2 | false | CC1CC2CC3CCCC3CC2C1 | O=c1nc2n(s1)CC1OCOC1C2 | 200.219 | 44.691 | -0.3976 | 6 | 0 | 21 | 53.35 |
O=S1(=O)CCNN=CCOCC=C1 | O=S1(=O)C=CCOCC=NNCC1 | false | CC1(C)CCCCCCCCCC1 | O=S1(=O)C=CCOCC=NNCC1 | 204.251 | 50.2405 | -0.4795 | 5 | 1 | 25 | 67.76 |
CC(=C)C1=CC=NC2=C1C=C(O)S2 | C=C(C)c1ccnc2sc(O)cc12 | false | CC1CC2CCCC(C(C)C)C2C1 | c1cnc2sccc2c1 | 191.255 | 55.9928 | 3.035 | 3 | 1 | 22 | 33.12 |
NC1C2CC3ON=CC13S(=O)(=O)N2 | NC1C2CC3ON=CC31S(=O)(=O)N2 | false | CC1C2CC3CCCC31C(C)(C)C2 | O=S1(=O)NC2CC3ON=CC31C2 | 203.223 | 44.5319 | -1.8576 | 5 | 2 | 22 | 93.78 |
CC1CS(=O)(=O)C(C#CC=O)C1=O | CC1CS(=O)(=O)C(C#CC=O)C1=O | true | CCCCC1C(C)C(C)CC1(C)C | O=C1CCS(=O)(=O)C1 | 200.215 | 45.5858 | -0.8091 | 4 | 0 | 21 | 68.28 |
O=C1C2OC1S(=O)(=O)C(C=C2)C#C | C#CC1C=CC2OC(C2=O)S1(=O)=O | false | CCC1CCC2CC(C2C)C1(C)C | O=C1C2C=CCS(=O)(=O)C1O2 | 198.199 | 44.3488 | -0.7332 | 4 | 0 | 19 | 60.44 |
C=NOC(C=O)C1NC(=S)NC=C1 | C=NOC(C=O)C1C=CNC(=S)N1 | false | CCCC(CC)C1CCCC(C)C1 | S=C1NC=CCN1 | 199.235 | 52.2834 | -0.4539 | 4 | 2 | 22 | 62.72 |
CCC(N)C1=NN2N=CCC2=C1Cl | CCC(N)c1nn2c(c1Cl)CC=N2 | false | CCC(C)C1CC2CCCC2C1C | C1=Nn2nccc2C1 | 198.657 | 52.0504 | 1.3363 | 4 | 1 | 24 | 56.2 |
CC(N1CCC1)C1=CSC(C=C)=C1 | C=Cc1cc(C(C)N2CCC2)cs1 | false | CCC1CCC(C(C)C2CCC2)C1 | c1cc(CN2CCC2)cs1 | 193.315 | 59.015 | 3.1578 | 2 | 0 | 28 | 3.24 |
NC1=C(CCCC2CC2)NC=C1Cl | Nc1c(Cl)c[nH]c1CCCC1CC1 | false | CC1CCC(CCCC2CC2)C1C | c1c[nH]c(CCCC2CC2)c1 | 198.697 | 55.8771 | 2.983 | 1 | 2 | 28 | 41.81 |
C=NOCON1C=CC2=CSC=C12 | C=NOCOn1ccc2cscc21 | false | CCCCCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 196.231 | 51.896 | 1.7211 | 5 | 0 | 21 | 35.75 |
COC(=CCCO)C=CNC(N)=S | COC(C=CNC(N)=S)=CCCO | false | CCCCC(CC)CCCC(C)C | 202.279 | 55.8559 | 0.246 | 3 | 3 | 27 | 67.51 | |
O=CC1=C2CC3N(CC3=O)C2=CS1 | O=Cc1scc2c1CC1C(=O)CN21 | false | CCC1CCC2C1CC1C(C)CC12 | O=C1CN2c3cscc3CC12 | 193.227 | 49.5515 | 0.8744 | 4 | 0 | 20 | 37.38 |
CC(=O)NC1=NC2=C(S1)C(=C)OC2 | C=C1OCc2nc(NC(C)=O)sc21 | false | CC(C)CC1CC2CCC(C)C2C1 | C=C1OCc2ncsc21 | 196.231 | 50.2407 | 1.6024 | 4 | 1 | 21 | 51.22 |
CN1C2C3OC3C(N)C2=CS1(=O)=O | CN1C2C(=CS1(=O)=O)C(N)C1OC12 | false | CC1C2CC2C2C1CC(C)(C)C2C | O=S1(=O)C=C2CC3OC3C2N1 | 202.235 | 45.1902 | -1.3776 | 4 | 1 | 23 | 75.93 |
C1C2CCCC1C2N=C1SNC=C1 | c1cc(=NC2C3CCCC2C3)s[nH]1 | false | C1CCC(CC2C3CCCC2C3)C1 | c1cc(=NC2C3CCCC2C3)s[nH]1 | 194.303 | 53.4687 | 2.1655 | 2 | 1 | 27 | 28.15 |
CC(CN)C1C=C(C)C2=NSN=C12 | CC1=CC(C(C)CN)c2nsnc21 | false | CCC(C)C1CC(C)C2CCCC21 | C1=Cc2nsnc2C1 | 195.291 | 54.5194 | 1.6334 | 4 | 1 | 26 | 51.8 |
CC1=C(OC2=NSC=C2)N=CNC1 | CC1=C(Oc2ccsn2)N=CNC1 | false | CC1CCCCC1CC1CCCC1 | C1=NC(Oc2ccsn2)=CCN1 | 195.247 | 51.9367 | 1.3849 | 5 | 1 | 22 | 46.51 |
N=C1SN=C2C3CC3(NN12)C1CC1 | N=c1snc2n1NC1(C3CC3)CC21 | false | CC1CCC2C1CC1(C3CC3)CC21 | N=c1snc2n1NC1(C3CC3)CC21 | 194.263 | 48.1324 | 0.61727 | 5 | 2 | 23 | 53.7 |
CCC12OCC1NCC(C)S2(=O)=O | CCC12OCC1NCC(C)S2(=O)=O | true | CCC12CCC1CCC(C)C2(C)C | O=S1(=O)CCNC2COC21 | 205.279 | 49.1465 | -0.102 | 4 | 1 | 28 | 55.4 |
CC1=C(CCC11OCS1(=O)=O)C#C | C#CC1=C(C)C2(CC1)OCS2(=O)=O | false | CCC1CCC2(CCC2(C)C)C1C | O=S1(=O)COC12C=CCC2 | 198.243 | 48.3698 | 0.8287 | 3 | 0 | 23 | 43.37 |
CC1CN=CN2C1C2C1=CSN=N1 | CC1CN=CN2C(c3csnn3)C12 | false | CC1CCCC2C1C2C1CCCC1 | C1=NCCC2C(c3csnn3)N12 | 194.263 | 50.8 | 0.9414 | 5 | 0 | 23 | 41.15 |
OC1CC2=C(Cl)C(OCC=C1)=CS2 | OC1C=CCOc2csc(c2Cl)C1 | false | CC1CCCCC2CCC(C1)C2C | C1=CCOc2csc(c2)CC1 | 216.689 | 53.6748 | 2.2535 | 3 | 1 | 22 | 29.46 |
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