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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(C=NS1)C1=CC(ON1)=NO | Cc1sncc1-c1cc(=NO)o[nH]1 | false | CCC1CCC(C2CCCC2C)C1 | N=c1cc(-c2cnsc2)[nH]o1 | 197.219 | 46.2532 | 1.32952 | 5 | 2 | 20 | 74.41 |
CC1=NSC2=C1N1C=CC(O)=C1O2 | Cc1nsc2oc3c(O)ccn3c12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cc2oc3sncc3n2c1 | 194.215 | 49.2428 | 2.15602 | 5 | 1 | 19 | 50.67 |
CCC1=NC=C(CC(C)CC#N)S1 | CCc1ncc(CC(C)CC#N)s1 | false | CCCC(C)CC1CCC(CC)C1 | c1cscn1 | 194.303 | 54.59 | 2.79778 | 3 | 0 | 27 | 36.68 |
O=CC1C=CC=C1OC1=CN=NS1 | O=CC1C=CC=C1Oc1cnns1 | false | CCC1CCCC1CC1CCCC1 | C1=CCC(Oc2cnns2)=C1 | 194.215 | 47.314 | 1.1857 | 5 | 0 | 19 | 52.08 |
CC1CC2(CC1C2C=O)S(O)(=O)=O | CC1CC2(S(=O)(=O)O)CC1C2C=O | false | CCC1C2CC1(C(C)(C)C)CC2C | C1CC2CC1C2 | 204.247 | 45.7216 | 0.4878 | 3 | 1 | 25 | 71.44 |
C1C2=C(SN=C2)C2=C1C1NC1C=C2 | C1=CC2NC2C2=C1c1sncc1C2 | false | C1CC2CC3C4CC4CCC3C2C1 | C1=CC2NC2C2=C1c1sncc1C2 | 188.255 | 52.5897 | 1.363 | 3 | 1 | 21 | 34.83 |
CC(C)(O)C1=CC(=O)C(Cl)=CC=C1 | CC(C)(O)c1cccc(Cl)c(=O)c1 | false | CC1CCCC(C(C)(C)C)CC1C | O=c1cccccc1 | 198.649 | 52.9668 | 1.9276 | 2 | 1 | 24 | 37.3 |
CC(C#C)C1=C(C=NO)C=C(N)S1 | C#CC(C)c1sc(N)cc1C=NO | false | CCCC1CC(C)CC1C(C)CC | c1ccsc1 | 194.259 | 55.3599 | 1.8751 | 4 | 2 | 23 | 58.61 |
CON=C(C)N1SC(=O)C=C1C=O | CON=C(C)n1sc(=O)cc1C=O | false | CCCC(C)C1CC(C)CC1CC | O=c1cc[nH]s1 | 200.219 | 49.4825 | 0.5502 | 6 | 0 | 21 | 60.66 |
CC(C)(C)N(NC=O)C1=NC=NS1 | CC(C)(C)N(NC=O)c1ncns1 | false | CCCC(C1CCCC1)C(C)(C)C | c1ncsn1 | 200.267 | 51.3407 | 0.804 | 5 | 1 | 25 | 58.12 |
CC1(C2OC=CC12)C1=NC=C(O)S1 | CC1(c2ncc(O)s2)C2C=COC21 | false | CC1CCC(C2(C)C3CCCC32)C1 | C1=CC2C(O1)C2c1nccs1 | 195.243 | 48.6338 | 1.6487 | 4 | 1 | 22 | 42.35 |
CC1N=C(C)N(O)C1C1=NC=CS1 | CC1=NC(C)C(c2nccs2)N1O | false | CC1CC(C)C(C2CCCC2)C1C | C1=NCC(c2nccs2)N1 | 197.263 | 51.0515 | 1.6959 | 5 | 1 | 24 | 48.72 |
CC1CN2C3C4NCC13S(=O)(=O)C24 | CC1CN2C3C4NCC13S(=O)(=O)C42 | false | CC1CC2C3C4CCC1(C42)C3(C)C | O=S1(=O)C2C3NCC14CCN2C34 | 200.263 | 46.8875 | -1.2146 | 4 | 1 | 25 | 49.41 |
CC12CN(O)C(=S)N1CCCC2=C | C=C1CCCN2C(=S)N(O)CC12C | false | CC1CC2(C)C(C)CCCC2C1C | C=C1CCCN2C(=S)NCC12 | 198.291 | 54.5755 | 1.3868 | 2 | 1 | 27 | 26.71 |
CCCN=CNC1=NC(C)=C(C)S1 | CCCN=CNc1nc(C)c(C)s1 | false | CCCCCCC1CC(C)C(C)C1 | c1cscn1 | 197.307 | 58.8607 | 2.61014 | 3 | 1 | 28 | 37.28 |
NN1C2=C(CC(=C)C2O)CS1(=O)=O | C=C1CC2=C(C1O)N(N)S(=O)(=O)C2 | false | CC1CC2CC(C)(C)C(C)C2C1C | C=C1CC2=C(C1)NS(=O)(=O)C2 | 202.235 | 46.603 | -0.9196 | 4 | 2 | 23 | 83.63 |
CN1CC23COC(ON2C1=S)C3=C | C=C1C2OCC13CN(C)C(=S)N3O2 | false | CC1CC23CCC(CC2C1C)C3C | C=C1C2OCC13CNC(=S)N3O2 | 198.247 | 49.763 | 0.1152 | 3 | 0 | 23 | 24.94 |
C1OC1C1CC(C1)OC1=CSN=N1 | c1snnc1OC1CC(C2CO2)C1 | false | C1CCC(CC2CC(C3CC3)C2)C1 | c1snnc1OC1CC(C2CO2)C1 | 198.247 | 46.789 | 1.0943 | 5 | 0 | 23 | 47.54 |
CC#CC12CN3CC1S(=O)(=O)C2C3 | CC#CC12CN3CC1S(=O)(=O)C2C3 | true | CCCC12CC3CC1C(C)(C)C2C3 | O=S1(=O)C2CN3CC2C1C3 | 197.259 | 48.8188 | -0.5091 | 3 | 0 | 24 | 37.38 |
NN=C1SC(=CN1C=N)C#CC#C | C#CC#Cc1cn(C=N)c(=NN)s1 | false | CCCCC1CC(CC)C(CC)C1 | N=c1[nH]ccs1 | 190.231 | 51.9521 | -0.23613 | 5 | 2 | 19 | 67.16 |
CC1(CC#N)CCC2=NSC(=O)N12 | CC1(CC#N)CCc2nsc(=O)n21 | false | CCCC1(C)CCC2CCC(C)C21 | O=c1snc2n1CCC2 | 195.247 | 48.573 | 0.87988 | 5 | 0 | 22 | 58.68 |
CC1(CC=NN1)C1=NSC=C1CN | CC1(c2nscc2CN)CC=NN1 | false | CCC1CCCC1C1(C)CCCC1 | C1=NNC(c2ccsn2)C1 | 196.279 | 53.6021 | 0.7961 | 5 | 2 | 25 | 63.3 |
CC#CC1=C(C)SC(=N1)C1OC1C | CC#Cc1nc(C2OC2C)sc1C | false | CCCC1CC(C2CC2C)CC1C | c1csc(C2CO2)n1 | 193.271 | 52.691 | 2.28272 | 3 | 0 | 24 | 25.42 |
CC1=NN=C2C1=CC(=NO)S2(=O)=O | CC1=NN=C2C1=CC(=NO)S2(=O)=O | true | CCC1CC2C(C)CCC2C1(C)C | N=C1C=C2C=NN=C2S1(=O)=O | 199.191 | 46.7683 | -0.0831 | 6 | 1 | 18 | 91.45 |
CN1C(=N)SC2=C1C(O)=C(C)N2N | Cc1c(O)c2c(sc(=N)n2C)n1N | false | CC1CC2C(C)C(C)C(C)C2C1C | N=c1[nH]c2cc[nH]c2s1 | 198.251 | 51.1929 | 0.24859 | 6 | 3 | 23 | 79.96 |
NC1=C2C=CCNC(=NO)C2=CS1 | Nc1scc2c1C=CCNC2=NO | false | CCC1CCCCC2C(C)CCC12 | N=C1NCC=Cc2cscc21 | 195.247 | 54.0916 | 1.0825 | 4 | 3 | 22 | 70.64 |
CC(CO)C1=CSN=C1C(=N)NN | CC(CO)c1csnc1C(=N)NN | false | CCC(C)C1CCCC1C(C)CC | c1cnsc1 | 200.267 | 51.7666 | 0.02757 | 5 | 4 | 25 | 95.02 |
COC=C1CN(N)S(=O)(=O)ON=C1 | COC=C1C=NOS(=O)(=O)N(N)C1 | false | CCCC1CCCC(C)(C)C(C)C1 | C=C1C=NOS(=O)(=O)NC1 | 207.211 | 44.4822 | -1.0468 | 6 | 1 | 22 | 94.22 |
OS(=O)(=O)CC1CNN=CCCN1 | O=S(=O)(O)CC1CNN=CCCN1 | false | CC(C)(C)CC1CCCCCCC1 | C1=NNCCNCC1 | 207.255 | 49.318 | -1.1885 | 5 | 3 | 26 | 90.79 |
CC1=C(C)C2=C(Cl)C=C3OCC1N23 | CC1=C(C)C2COc3cc(Cl)c1n32 | false | CC1CC2CCC3C(C)C(C)C1C23 | C1=CC2COc3ccc1n32 | 195.649 | 52.242 | 2.882 | 2 | 0 | 23 | 14.16 |
CCCC(C)(C)C1=C(O)SC(O)=C1 | CCCC(C)(C)c1cc(O)sc1O | false | CCCC(C)(C)C1CC(C)CC1C | c1ccsc1 | 200.303 | 55.5826 | 3.237 | 3 | 2 | 29 | 40.46 |
C=C1CC2NC(=S)NC2C1NC=O | C=C1CC2NC(=S)NC2C1NC=O | true | CCCC1C(C)CC2CC(C)CC21 | C=C1CC2NC(=S)NC2C1 | 197.263 | 53.1901 | -0.7242 | 2 | 3 | 24 | 53.16 |
CN1C=CN2N(C(=C)NC2=S)C1=S | C=C1NC(=S)N2C=CN(C)C(=S)N12 | false | CC1CCC2C(C)CC(C)C2C1C | C=C1NC(=S)N2C=CNC(=S)N12 | 212.303 | 58.0527 | 0.5662 | 2 | 1 | 21 | 21.75 |
CCOC12CC1C(CO2)NC(N)=S | CCOC12CC1C(NC(N)=S)CO2 | false | CCCC12CCC(CC(C)C)C1C2 | C1CC2CC2O1 | 202.279 | 52.1251 | -0.0289 | 3 | 2 | 27 | 56.51 |
CC1=C(C)C2=NSC(C=CC#C1)=N2 | CC1=C(C)c2nsc(n2)C=CC#C1 | false | CC1CCCCC2CCC(C2)C1C | C1#CC=Cc2nc(ns2)C=C1 | 188.255 | 54.987 | 2.3617 | 3 | 0 | 21 | 25.78 |
O=S1(=O)C2CC2CCN2N=CCC12 | O=S1(=O)C2CC2CCN2N=CCC21 | false | CC1(C)C2CCCC2CCC2CC21 | O=S1(=O)C2CC2CCN2N=CCC21 | 200.263 | 49.0348 | 0.211 | 4 | 0 | 25 | 49.74 |
NC1=NSC(=N1)C1C2N1C=CC2=O | Nc1nsc(C2C3C(=O)C=CN32)n1 | false | CC1CCC(C2C3CCC(C)C32)C1 | O=C1C=CN2C1C2c1ncns1 | 194.219 | 46.8364 | -0.058 | 6 | 1 | 19 | 71.88 |
CC1=NSN=C1N=C1NCCCO1 | Cc1nsnc1N=C1NCCCO1 | false | CC1CCCC1CC1CCCCC1 | c1nsnc1N=C1NCCCO1 | 198.251 | 50.3127 | 0.84392 | 5 | 1 | 23 | 59.4 |
O=S1(=O)C2CCNC2C=C1C1CC1 | O=S1(=O)C(C2CC2)=CC2NCCC21 | false | CC1(C)C2CCCC2CC1C1CC1 | O=S1(=O)C(C2CC2)=CC2NCCC21 | 199.275 | 49.9225 | 0.4392 | 3 | 1 | 26 | 46.17 |
CN(CCC1=NSN=N1)C1COC1 | CN(CCc1nnsn1)C1COC1 | false | CC(CCC1CCCC1)C1CCC1 | C(Cc1nnsn1)NC1COC1 | 200.267 | 48.645 | -0.1938 | 6 | 0 | 25 | 51.14 |
CC1(CC1)C=NOS(=O)(=O)C1CC1 | CC1(C=NOS(=O)(=O)C2CC2)CC1 | false | CC1(CCCC(C)(C)C2CC2)CC1 | O=S(=O)(ON=CC1CC1)C1CC1 | 203.263 | 48.8598 | 1.2811 | 4 | 0 | 26 | 55.73 |
CC1=C(O)N=C(N)N1C1=NSC=C1 | Cc1c(O)nc(N)n1-c1ccsn1 | false | CC1CC(C)C(C2CCCC2)C1C | c1cn(-c2ccsn2)cn1 | 196.235 | 50.0502 | 0.92502 | 6 | 2 | 21 | 76.96 |
COC1CNC(CO)C2=NSN=C12 | COC1CNC(CO)c2nsnc21 | false | CCC1CCC(CC)C2CCCC12 | C1Cc2nsnc2CN1 | 201.251 | 47.4885 | -0.1378 | 6 | 2 | 24 | 67.27 |
CN1CC11C(CO)=CC2=NSC=C12 | CN1CC12C(CO)=Cc1nscc12 | false | CCC1CC2CCCC2C12CC2C | C1=CC2(CN2)c2csnc21 | 194.259 | 51.4848 | 0.6731 | 4 | 1 | 23 | 36.13 |
CN=CN1OC(=O)C2C(C)N2C1=S | CN=CN1OC(=O)C2C(C)N2C1=S | true | CCCC1CC(C)C2C(C)C2C1C | O=C1ONC(=S)N2CC12 | 199.235 | 50.034 | -0.2241 | 4 | 0 | 22 | 44.91 |
NC1(CO)COC(C1)C1=CSN=C1 | NC1(CO)COC(c2cnsc2)C1 | false | CCC1(C)CCC(C2CCCC2)C1 | c1nscc1C1CCCO1 | 200.263 | 49.4282 | 0.2943 | 5 | 2 | 25 | 68.37 |
COS(=O)(=O)N1C=CC2C(C#N)C12 | COS(=O)(=O)N1C=CC2C(C#N)C21 | false | CCC1C2CCC(C(C)(C)CC)C12 | C1=CC2CC2N1 | 200.219 | 43.2888 | -0.15492 | 4 | 0 | 21 | 70.4 |
C=CN(C=O)N=C1CCNS1(=O)=O | C=CN(C=O)N=C1CCNS1(=O)=O | true | CCC(CC)CC1CCCC1(C)C | N=C1CCNS1(=O)=O | 203.223 | 47.0745 | -0.7751 | 4 | 1 | 22 | 78.84 |
OS(=O)(=O)C=C(C=C)C=NNC=O | C=CC(C=NNC=O)=CS(=O)(=O)O | false | CCCCCC(CC)CC(C)(C)C | 204.207 | 47.5203 | -0.3241 | 4 | 2 | 21 | 95.83 | |
CC=C1CCOS(=O)(=O)C(O1)=CC | CC=C1CCOS(=O)(=O)C(=CC)O1 | false | CCC1CCCC(C)(C)C(CC)C1 | C=C1CCOS(=O)(=O)C(=C)O1 | 204.247 | 48.0878 | 1.5182 | 4 | 0 | 25 | 52.6 |
CC1=NSC(C=O)=C1C1=NOC=C1 | Cc1nsc(C=O)c1-c1ccon1 | false | CCC1CCC(C)C1C1CCCC1 | c1cc(-c2cnsc2)no1 | 194.215 | 47.7355 | 1.91902 | 5 | 0 | 19 | 55.99 |
C=CC#CCC1=NC2=CSC=C2N1 | C=CC#CCc1nc2cscc2[nH]1 | false | CCCCCC1CC2CCCC2C1 | c1nc2cscc2[nH]1 | 188.255 | 55.6477 | 2.3563 | 2 | 1 | 21 | 28.68 |
NC(C=C)C1COC1C1=CN=CS1 | C=CC(N)C1COC1c1cncs1 | false | CCC(C)C1CCC1C1CCCC1 | c1ncc(C2CCO2)s1 | 196.275 | 52.4694 | 1.3439 | 4 | 1 | 25 | 48.14 |
CCC(NS(C)(=O)=O)C(=N)N(C)C | CCC(NS(C)(=O)=O)C(=N)N(C)C | true | CCC(CC(C)(C)C)C(C)C(C)C | 207.299 | 53.4722 | -0.14693 | 3 | 2 | 30 | 73.26 | |
CC(C)(N)C1=C(SC=N1)C1COC1 | CC(C)(N)c1ncsc1C1COC1 | false | CC(C)(C)C1CCCC1C1CCC1 | c1ncc(C2COC2)s1 | 198.291 | 52.8874 | 1.4507 | 4 | 1 | 27 | 48.14 |
O=S1(=O)CNCC2NCCC22OC12 | O=S1(=O)CNCC2NCCC23OC31 | false | CC1(C)CCCC2CCCC23CC13 | O=S1(=O)CNCC2NCCC23OC31 | 204.251 | 45.8012 | -1.5811 | 5 | 2 | 25 | 70.73 |
OCC1=C(CC(O)CC#C)SN=N1 | C#CCC(O)Cc1snnc1CO | false | CCCC(C)CC1CCCC1CC | c1csnn1 | 198.247 | 48.9926 | -0.0429 | 5 | 2 | 23 | 66.24 |
CCOC1=C(C)CS(=O)(=O)C1C=C | C=CC1C(OCC)=C(C)CS1(=O)=O | false | CCCC1C(C)CC(C)(C)C1CC | O=S1(=O)CC=CC1 | 202.275 | 52.0978 | 1.2799 | 3 | 0 | 27 | 43.37 |
OCC1=CSC(ON=CNN=C)=C1 | C=NNC=NOc1cc(CO)cs1 | false | CCCCCCC1CCC(CC)C1 | c1ccsc1 | 199.235 | 52.0465 | 0.7677 | 5 | 2 | 22 | 66.21 |
ONS(=O)(=O)CC1CNC(=O)C=C1 | O=C1C=CC(CS(=O)(=O)NO)CN1 | false | CCC(C)(C)CC1CCC(C)CC1 | O=C1C=CCCN1 | 206.223 | 44.3487 | -1.4028 | 4 | 3 | 23 | 95.5 |
COC=CCNC1=C(C)OC(=O)S1 | COC=CCNc1sc(=O)oc1C | false | CCCCCCC1CC(C)CC1C | O=c1occs1 | 201.247 | 52.2307 | 1.58172 | 5 | 1 | 24 | 51.47 |
ClC1=C(C2CN=CN2)N2CCC2=C1 | Clc1cc2n(c1C1CN=CN1)CC2 | false | CC1CC2CCC2C1C1CCCC1 | C1=NCC(c2ccc3n2CC3)N1 | 195.653 | 52.3817 | 1.3702 | 3 | 1 | 23 | 29.32 |
CNCC12CCCC1N2S(N)(=O)=O | CNCC12CCCC1N2S(N)(=O)=O | true | CCCC12CCCC1C2C(C)(C)C | C1CC2NC2C1 | 205.283 | 49.2429 | -0.9838 | 3 | 2 | 28 | 75.2 |
CC1=C(N=NS1)N(C=O)C(=N)C=C | C=CC(=N)N(C=O)c1nnsc1C | false | CCC(C)C(CC)C1CCCC1C | c1csnn1 | 196.235 | 51.1127 | 0.97259 | 5 | 1 | 21 | 69.94 |
CCN1SC(=O)N=C1OC(=C)CN | C=C(CN)Oc1nc(=O)sn1CC | false | CCC(C)CC1CC(C)CC1CC | O=c1nc[nH]s1 | 201.251 | 50.8704 | 0.1759 | 6 | 1 | 24 | 70.14 |
CC1CC2C(O)C(C)(O)S(=O)(=O)N12 | CC1CC2C(O)C(C)(O)S(=O)(=O)N12 | true | CC1CC2C(C)C(C)(C)C(C)(C)C12 | O=S1(=O)CCC2CCN21 | 207.251 | 45.2564 | -1.138 | 4 | 2 | 26 | 77.84 |
OC1CNC(=S)NC(=C1)C(=O)C#N | N#CC(=O)C1=CC(O)CNC(=S)N1 | false | CCC(C)C1CC(C)CCC(C)C1 | S=C1NC=CCCN1 | 197.219 | 48.4462 | -1.19842 | 4 | 3 | 20 | 85.15 |
CC1=C(Cl)C(C=CCNC=O)=CO1 | Cc1occ(C=CCNC=O)c1Cl | false | CCCCCCC1CCC(C)C1C | c1ccoc1 | 199.637 | 51.5557 | 2.00062 | 2 | 1 | 23 | 42.24 |
COC1=C(NCC=O)C(=CS1)C#C | C#Cc1csc(OC)c1NCC=O | false | CCCCC1C(CC)CCC1CC | c1ccsc1 | 195.243 | 53.3597 | 1.3488 | 4 | 1 | 22 | 38.33 |
CC(=N)NC1C(O)C(=C)CS1(=O)=O | C=C1CS(=O)(=O)C(NC(C)=N)C1O | false | CC(C)CC1C(C)C(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 204.251 | 49.258 | -0.75523 | 4 | 3 | 25 | 90.25 |
CC1NC(=S)N(C=C1)C1=NC=NS1 | CC1C=CN(c2ncns2)C(=S)N1 | false | CC1CCC(C2CCCC2)C(C)C1 | S=C1NCC=CN1c1ncns1 | 212.303 | 56.7237 | 1.1348 | 4 | 1 | 21 | 41.05 |
COC1=NCC2=C(CN1C)SC=N2 | COC1=NCc2ncsc2CN1C | false | CCC1CCC2CCCC2CC1C | C1=NCc2ncsc2CN1 | 197.263 | 51.729 | 1.0909 | 5 | 0 | 24 | 37.72 |
CC1=COS(=O)(=O)C(C)=CC(N)C1 | CC1=COS(=O)(=O)C(C)=CC(N)C1 | true | CC1CCC(C)(C)C(C)CC(C)C1 | O=S1(=O)C=CCCC=CO1 | 203.263 | 50.1112 | 0.8714 | 4 | 1 | 26 | 69.39 |
CC1=C(C)N(N)C(=S)NC(C1)C#C | C#CC1CC(C)=C(C)N(N)C(=S)N1 | false | CCC1CC(C)C(C)C(C)C(C)C1 | S=C1NC=CCCN1 | 195.291 | 57.3721 | 0.736 | 2 | 2 | 26 | 41.29 |
NS(=O)(=O)C(CC#C)C1=NNC=N1 | C#CCC(c1nc[nH]n1)S(N)(=O)=O | false | CCCC(C1CCCC1)C(C)(C)C | c1nc[nH]n1 | 200.223 | 45.6809 | -0.8424 | 4 | 2 | 21 | 101.73 |
CCC12CC(C1)C(=N)N2C(=S)NO | CCC12CC(C1)C(=N)N2C(=S)NO | true | CCC(C)C1C(C)C2CC1(CC)C2 | N=C1NC2CC1C2 | 199.279 | 52.8319 | 1.10177 | 3 | 3 | 26 | 59.35 |
CC(O)(C12CC1C=CC2)S(C)(=O)=O | CC(O)(C12CC=CC1C2)S(C)(=O)=O | false | CC(C)(C)C(C)(C)C12CCCC1C2 | C1=CC2CC2C1 | 202.275 | 49.7646 | 0.7057 | 3 | 1 | 27 | 54.37 |
CC12NC1CCC(C=C)=CS2(=O)=O | C=CC1=CS(=O)(=O)C2(C)NC2CC1 | false | CCC1CCC2CC2(C)C(C)(C)C1 | O=S1(=O)C=CCCC2NC21 | 199.275 | 51.7625 | 0.9529 | 3 | 1 | 26 | 56.08 |
N=C1NCC2CC11C=CC2S1(=O)=O | N=C1NCC2CC13C=CC2S3(=O)=O | false | CC1CCC2CC13CCC2C3(C)C | N=C1NCC2CC13C=CC2S3(=O)=O | 198.247 | 48.4152 | -0.32123 | 3 | 2 | 23 | 70.02 |
CC(C=C)C(=N)NC(=S)NC(N)=S | C=CC(C)C(=N)NC(=S)NC(N)=S | false | CCC(C)C(C)CC(C)CC(C)C | 216.335 | 62.7425 | 0.49347 | 3 | 4 | 25 | 73.93 | |
CC(O)C1OC2OC1C(C)S2(=O)=O | CC(O)C1OC2OC1C(C)S2(=O)=O | true | CC(C)C1CC2CC1C(C)C2(C)C | O=S1(=O)CC2COC1O2 | 208.235 | 43.5966 | -0.7483 | 5 | 1 | 25 | 72.83 |
CCCC1=C(CC)NC(S1)=NC=O | CCCc1sc(=NC=O)[nH]c1CC | false | CCCC1CC(CC)C(CCC)C1 | N=c1[nH]ccs1 | 198.291 | 53.6697 | 1.6482 | 2 | 1 | 27 | 45.22 |
CC1NC11CC(O)S(=O)(=O)NC1=O | CC1NC12CC(O)S(=O)(=O)NC2=O | false | CC1CC2(CC2C)C(C)CC1(C)C | O=C1NS(=O)(=O)CCC12CN2 | 206.223 | 43.015 | -2.115 | 5 | 3 | 23 | 105.41 |
C1CC1N1CC2=CNSC2=NC=N1 | C1=NN(C2CC2)CC2=CNSC2=N1 | false | C1CC2CCCC(C3CC3)CC2C1 | C1=NN(C2CC2)CC2=CNSC2=N1 | 194.263 | 54.4647 | 0.9415 | 5 | 1 | 23 | 39.99 |
CNC1C2OC2C(NC(N)=S)C1=C | C=C1C(NC)C2OC2C1NC(N)=S | false | CCC1C(C)C(CC(C)C)C2CC12 | C=C1CC2OC2C1 | 199.279 | 54.3578 | -0.8866 | 3 | 3 | 26 | 62.61 |
NC1CC2C1C1=CSN=C1OC2=C | C=C1Oc2nscc2C2C(N)CC12 | false | CC1CC2CCCC2C2C(C)CC12 | C=C1Oc2nscc2C2CCC12 | 194.259 | 50.7054 | 1.48 | 4 | 1 | 23 | 48.14 |
ON=CN1CC(C1)C1=NSC=C1Cl | ON=CN1CC(c2nscc2Cl)C1 | false | CCCC1CC(C2CCCC2C)C1 | c1cc(C2CNC2)ns1 | 217.681 | 51.7165 | 1.6132 | 4 | 1 | 21 | 48.72 |
NC=C1C2NC(C2S(N)(=O)=O)C1=O | NC=C1C(=O)C2NC1C2S(N)(=O)=O | false | CCC1C(C)C2CC1C2C(C)(C)C | C=C1C(=O)C2CC1N2 | 203.223 | 44.8843 | -2.5908 | 5 | 3 | 22 | 115.28 |
NC1=CSC2=C1SC(=C2)C1CCN1 | Nc1csc2cc(C3CCN3)sc12 | false | CC1CCC2CC(C3CCC3)CC12 | c1cc2sc(C3CCN3)cc2s1 | 210.327 | 59.4751 | 2.5794 | 4 | 2 | 23 | 38.05 |
CC1C(O)S(=O)(=O)C2=C1N=CNC2 | CC1C2=C(CNC=N2)S(=O)(=O)C1O | false | CC1C2CCCCC2C(C)(C)C1C | O=S1(=O)CCC2=C1CNC=N2 | 202.235 | 47.6113 | -0.7876 | 5 | 2 | 23 | 78.76 |
CC1C2CCS(=O)(=O)CC(=N)NC12 | CC1C2CCS(=O)(=O)CC(=N)NC12 | true | CC1CC2C(C)C2CCC(C)(C)C1 | N=C1CS(=O)(=O)CCC2CC2N1 | 202.279 | 50.5752 | 0.00627 | 3 | 2 | 27 | 70.02 |
CN(C)C=CS(=O)(=O)COC(C)=C | C=C(C)OCS(=O)(=O)C=CN(C)C | false | CC(C)CCC(C)(C)CCC(C)C | 205.279 | 52.5128 | 0.9417 | 4 | 0 | 28 | 46.61 | |
NC(=N)C=C1NCC2NC2S1(=O)=O | N=C(N)C=C1NCC2NC2S1(=O)=O | false | CC(C)CC1CCC2CC2C1(C)C | C=C1NCC2NC2S1(=O)=O | 202.239 | 47.6313 | -1.92033 | 5 | 4 | 23 | 117.98 |
ClC1=CN=CC(NCC#C)=C1C=C | C#CCNc1cncc(Cl)c1C=C | false | CCCCC1CCCC(C)C1CC | c1ccncc1 | 192.649 | 56.6607 | 2.4231 | 2 | 1 | 22 | 24.92 |
COS(=O)(=O)C(C#CCO)C(C)=C | C=C(C)C(C#CCO)S(=O)(=O)OC | false | CCCCC(C(C)C)C(C)(C)CC | 204.247 | 49.3926 | -0.097 | 4 | 1 | 25 | 63.6 | |
CNCC(CO)C1=CSC(C=C)=N1 | C=Cc1nc(C(CO)CNC)cs1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 198.291 | 55.9585 | 1.0814 | 4 | 2 | 27 | 45.15 |
CN(C(=S)NO)C(C)=CC(=C)C#N | C=C(C#N)C=C(C)N(C)C(=S)NO | false | CCC(C)CC(C)C(C)C(C)CC | 197.263 | 53.7932 | 1.16548 | 3 | 2 | 24 | 59.29 | |
COC(=O)CC1=NN(C)C(N)=C1Cl | COC(=O)Cc1nn(C)c(N)c1Cl | false | CCC(C)CC1CC(C)C(C)C1C | c1cn[nH]c1 | 203.629 | 48.3504 | 0.3712 | 5 | 1 | 23 | 70.14 |
ClC1=CNC2=C1C1(NCC1C2)C=O | O=CC12NCC1Cc1[nH]cc(Cl)c12 | false | CCC12CCC1CC1CCC(C)C12 | c1cc2c([nH]1)CC1CNC21 | 196.637 | 48.7414 | 0.8378 | 2 | 2 | 22 | 44.89 |
CC(C=O)C1=CC=CC1S(N)(=O)=O | CC(C=O)C1=CC=CC1S(N)(=O)=O | true | CCC(C)C1CCCC1C(C)(C)C | C1=CCC=C1 | 201.247 | 49.3462 | -0.0253 | 3 | 1 | 24 | 77.23 |
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